For BMRB entry 19945: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.730 -0.478 RESID 2 (A): C 174.479 174.479 177.991 -3.512 RESID 2 (A): CA 53.468 53.468 51.822 1.646 RESID 2 (A): CB 19.167 19.167 19.910 -0.743 RESID 3 (I): N 116.571 116.571 113.479 3.092 RESID 3 (I): HA 4.545 4.545 4.648 -0.103 RESID 3 (I): C 175.806 175.806 175.788 0.018 RESID 3 (I): CA 63.195 63.195 61.608 1.587 RESID 3 (I): CB 39.410 39.410 39.234 0.176 RESID 3 (I): H 8.456 8.456 8.140 0.316 RESID 4 (T): N 115.734 115.734 118.654 -2.920 RESID 4 (T): HA 5.124 5.124 5.098 0.026 RESID 4 (T): C 172.410 172.410 173.356 -0.946 RESID 4 (T): CA 61.724 61.724 61.278 0.446 RESID 4 (T): CB 70.059 70.059 70.652 -0.593 RESID 4 (T): H 8.244 8.244 8.170 0.074 RESID 5 (G): N 116.016 116.016 112.608 3.408 RESID 5 (G): C 171.077 171.077 172.407 -1.330 RESID 5 (G): CA 43.509 43.509 43.184 0.325 RESID 5 (G): H 8.554 8.554 8.924 -0.370 RESID 6 (I): N 126.504 126.504 126.372 0.132 RESID 6 (I): HA 5.451 5.451 5.026 0.425 RESID 6 (I): C 175.245 175.245 174.620 0.625 RESID 6 (I): CA 59.918 59.918 61.038 -1.120 RESID 6 (I): CB 38.208 38.208 39.264 -1.056 RESID 6 (I): H 8.719 8.719 8.978 -0.259 RESID 7 (F): N 127.559 127.559 126.518 1.041 RESID 7 (F): HA 5.613 5.613 5.591 0.022 RESID 7 (F): C 174.634 174.634 174.838 -0.204 RESID 7 (F): CA 55.663 55.663 56.079 -0.416 RESID 7 (F): CB 41.688 41.688 42.161 -0.473 RESID 7 (F): H 9.609 9.609 9.588 0.021 RESID 8 (F): N 120.006 120.006 120.438 -0.432 RESID 8 (F): HA 6.224 6.224 5.383 0.841 RESID 8 (F): C 171.212 171.212 174.311 -3.099 RESID 8 (F): CA 54.679 54.679 55.122 -0.443 RESID 8 (F): CB 43.521 43.521 41.996 1.525 RESID 8 (F): H 8.545 8.545 8.869 -0.324 RESID 9 (G): N 109.650 109.650 109.911 -0.261 RESID 9 (G): C 172.512 172.512 172.678 -0.166 RESID 9 (G): CA 44.318 44.318 43.144 1.174 RESID 9 (G): H 7.701 7.701 7.934 -0.233 RESID 10 (S): N 115.953 115.953 114.927 1.026 RESID 10 (S): HA 5.001 5.001 4.928 0.073 RESID 10 (S): C 173.439 173.439 172.925 0.514 RESID 10 (S): CA 58.308 58.308 57.613 0.695 RESID 10 (S): CB 66.423 66.423 67.126 -0.703 RESID 10 (S): H 8.634 8.634 8.138 0.496 RESID 11 (D): N 104.000 104.000 119.629 -15.629 RESID 11 (D): HA 4.974 4.974 4.671 0.303 RESID 11 (D): C 179.108 179.108 176.807 2.301 RESID 11 (D): CA 55.549 55.549 55.349 0.201 RESID 11 (D): CB 40.100 40.100 41.533 -1.433 RESID 11 (D): H 11.201 11.201 8.944 2.257 RESID 12 (T): N 112.000 112.000 112.951 -0.951 RESID 12 (T): HA 4.804 4.804 4.376 0.428 RESID 12 (T): C 175.080 175.080 175.617 -0.537 RESID 12 (T): CA 60.237 60.237 62.639 -2.402 RESID 12 (T): CB 68.567 68.567 69.276 -0.709 RESID 12 (T): H 9.311 9.311 8.367 0.944 RESID 13 (G): N 112.221 112.221 110.278 1.943 RESID 13 (G): C 176.690 176.690 174.861 1.829 RESID 13 (G): CA 46.300 46.300 44.877 1.423 RESID 13 (G): H 8.000 8.000 8.463 -0.463 RESID 14 (N): N 128.520 128.520 118.759 9.761 RESID 14 (N): HA 4.626 4.626 4.462 0.164 RESID 14 (N): C 178.888 178.888 176.731 2.157 RESID 14 (N): CA 57.064 57.064 55.426 1.637 RESID 14 (N): CB 36.834 36.834 38.372 -1.538 RESID 14 (N): H 11.112 11.112 8.366 2.746 RESID 15 (T): N 122.550 122.550 112.428 10.122 RESID 15 (T): HA 4.369 4.369 3.946 0.423 RESID 15 (T): C 176.786 176.786 175.696 1.090 RESID 15 (T): CA 67.325 67.325 65.241 2.084 RESID 15 (T): CB 67.961 67.961 67.793 0.168 RESID 15 (T): H 11.327 11.327 8.361 2.966 RESID 16 (E): N 120.578 120.578 121.851 -1.273 RESID 16 (E): HA 2.287 2.287 2.445 -0.158 RESID 16 (E): C 176.642 176.642 177.870 -1.228 RESID 16 (E): CA 59.069 59.069 59.292 -0.223 RESID 16 (E): CB 28.377 28.377 28.985 -0.608 RESID 16 (E): H 6.590 6.590 7.609 -1.019 RESID 17 (N): N 118.000 118.000 118.093 -0.093 RESID 17 (N): HA 4.310 4.310 4.426 -0.116 RESID 17 (N): C 178.255 178.255 177.675 0.580 RESID 17 (N): CA 56.301 56.301 55.710 0.591 RESID 17 (N): CB 37.638 37.638 37.904 -0.266 RESID 17 (N): H 7.705 7.705 7.538 0.167 RESID 18 (I): N 119.430 119.430 120.081 -0.651 RESID 18 (I): HA 3.652 3.652 3.577 0.075 RESID 18 (I): C 177.564 177.564 177.617 -0.053 RESID 18 (I): CA 62.500 62.500 63.309 -0.809 RESID 18 (I): CB 34.551 34.551 36.384 -1.833 RESID 18 (I): H 8.141 8.141 7.273 0.868 RESID 19 (A): N 123.208 123.208 122.208 1.000 RESID 19 (A): HA 3.669 3.669 3.804 -0.135 RESID 19 (A): C 178.888 178.888 179.621 -0.733 RESID 19 (A): CA 55.655 55.655 55.431 0.224 RESID 19 (A): CB 18.815 18.815 18.030 0.785 RESID 19 (A): H 8.304 8.304 8.341 -0.037 RESID 20 (K): N 116.460 116.460 119.036 -2.576 RESID 20 (K): HA 3.816 3.816 4.007 -0.191 RESID 20 (K): C 179.666 179.666 179.007 0.659 RESID 20 (K): CA 59.822 59.822 59.421 0.401 RESID 20 (K): CB 32.098 32.098 32.380 -0.282 RESID 20 (K): H 7.722 7.722 8.012 -0.290 RESID 21 (M): N 123.880 123.880 118.752 5.128 RESID 21 (M): HA 3.946 3.946 4.065 -0.119 RESID 21 (M): C 179.435 179.435 178.880 0.555 RESID 21 (M): CA 59.662 59.662 58.986 0.676 RESID 21 (M): CB 34.262 34.262 32.553 1.709 RESID 21 (M): H 8.336 8.336 8.151 0.185 RESID 22 (I): N 122.065 122.065 121.019 1.046 RESID 22 (I): HA 3.245 3.245 3.528 -0.283 RESID 22 (I): C 177.592 177.592 177.574 0.018 RESID 22 (I): CA 65.724 65.724 65.554 0.170 RESID 22 (I): CB 37.677 37.677 37.678 -0.002 RESID 22 (I): H 8.500 8.500 8.276 0.224 RESID 23 (Q): N 119.264 119.264 119.714 -0.450 RESID 23 (Q): HA 3.444 3.444 3.831 -0.387 RESID 23 (Q): C 177.017 177.017 178.401 -1.384 RESID 23 (Q): CA 59.691 59.691 59.317 0.374 RESID 23 (Q): CB 27.848 27.848 28.666 -0.818 RESID 23 (Q): H 7.985 7.985 8.307 -0.322 RESID 24 (K): N 118.970 118.970 117.544 1.426 RESID 24 (K): HA 3.920 3.920 4.032 -0.112 RESID 24 (K): C 178.427 178.427 179.404 -0.977 RESID 24 (K): CA 59.160 59.160 58.691 0.469 RESID 24 (K): CB 32.364 32.364 31.915 0.449 RESID 24 (K): H 7.942 7.942 8.336 -0.394 RESID 25 (Q): N 118.400 118.400 118.348 0.052 RESID 25 (Q): HA 4.003 4.003 4.096 -0.093 RESID 25 (Q): C 178.226 178.226 178.073 0.153 RESID 25 (Q): CA 58.083 58.083 57.966 0.117 RESID 25 (Q): CB 28.910 28.910 28.842 0.068 RESID 25 (Q): H 7.636 7.636 7.538 0.098 RESID 26 (L): N 119.080 119.080 116.666 2.414 RESID 26 (L): HA 4.019 4.019 4.083 -0.064 RESID 26 (L): C 177.247 177.247 177.323 -0.076 RESID 26 (L): CA 57.069 57.069 56.178 0.890 RESID 26 (L): CB 43.149 43.149 42.682 0.467 RESID 26 (L): H 8.098 8.098 7.662 0.436 RESID 27 (G): N 107.750 107.750 104.521 3.229 RESID 27 (G): C 175.231 175.231 174.474 0.757 RESID 27 (G): CA 44.060 44.060 44.473 -0.413 RESID 27 (G): H 8.050 8.050 7.859 0.191 RESID 28 (K): N 125.187 125.187 122.841 2.346 RESID 28 (K): HA 4.223 4.223 4.162 0.061 RESID 28 (K): C 176.372 176.372 176.804 -0.432 RESID 28 (K): CA 58.929 58.929 58.059 0.870 RESID 28 (K): CB 32.098 32.098 32.222 -0.124 RESID 28 (K): H 8.786 8.786 8.562 0.224 RESID 29 (D): N 115.960 115.960 115.810 0.150 RESID 29 (D): HA 4.575 4.575 4.549 0.026 RESID 29 (D): C 176.437 176.437 177.822 -1.385 RESID 29 (D): CA 55.210 55.210 56.226 -1.016 RESID 29 (D): CB 39.802 39.802 40.703 -0.901 RESID 29 (D): H 8.919 8.919 8.355 0.564 RESID 30 (V): N 120.609 120.609 118.000 2.609 RESID 30 (V): HA 4.056 4.056 4.078 -0.022 RESID 30 (V): C 174.656 174.656 174.870 -0.214 RESID 30 (V): CA 63.720 63.720 63.095 0.625 RESID 30 (V): CB 32.838 32.838 32.853 -0.015 RESID 30 (V): H 7.573 7.573 7.646 -0.073 RESID 31 (A): N 123.100 123.100 119.928 3.172 RESID 31 (A): HA 5.531 5.531 5.177 0.354 RESID 31 (A): C 175.174 175.174 174.779 0.395 RESID 31 (A): CA 50.162 50.162 50.419 -0.257 RESID 31 (A): CB 23.331 23.331 22.641 0.690 RESID 31 (A): H 7.951 7.951 8.132 -0.181 RESID 32 (D): N 121.576 121.576 119.437 2.139 RESID 32 (D): HA 4.869 4.869 4.955 -0.086 RESID 32 (D): C 174.771 174.771 174.090 0.681 RESID 32 (D): CA 52.412 52.412 51.552 0.860 RESID 32 (D): CB 43.787 43.787 44.888 -1.101 RESID 32 (D): H 8.175 8.175 8.494 -0.319 RESID 33 (V): N 120.428 120.428 121.274 -0.846 RESID 33 (V): HA 4.657 4.657 4.783 -0.126 RESID 33 (V): C 174.252 174.252 175.384 -1.132 RESID 33 (V): CA 61.303 61.303 60.938 0.366 RESID 33 (V): CB 33.876 33.876 34.408 -0.533 RESID 33 (V): H 8.397 8.397 8.219 0.178 RESID 34 (H): N 125.285 125.285 124.243 1.042 RESID 34 (H): HA 4.553 4.553 4.808 -0.255 RESID 34 (H): C 171.920 171.920 172.819 -0.899 RESID 34 (H): CA 53.571 53.571 54.505 -0.934 RESID 34 (H): CB 33.420 33.420 33.785 -0.365 RESID 34 (H): H 8.945 8.945 9.144 -0.199 RESID 35 (D): N 124.120 124.120 119.366 4.754 RESID 35 (D): HA 3.297 3.297 4.872 -1.575 RESID 35 (D): C 179.780 179.780 176.568 3.212 RESID 35 (D): CA 51.756 51.756 52.222 -0.466 RESID 35 (D): CB 41.396 41.396 43.322 -1.926 RESID 35 (D): H 8.589 8.589 8.623 -0.034 RESID 36 (I): N 106.681 106.681 126.597 -19.916 RESID 36 (I): HA 3.554 3.554 3.533 0.021 RESID 36 (I): C 175.404 175.404 177.145 -1.741 RESID 36 (I): CA 59.350 59.350 62.416 -3.066 RESID 36 (I): CB 39.271 39.271 37.042 2.229 RESID 36 (I): H 9.705 9.705 8.874 0.831 RESID 37 (A): N 123.095 123.095 123.905 -0.810 RESID 37 (A): HA 4.089 4.089 3.987 0.102 RESID 37 (A): C 178.140 178.140 178.400 -0.260 RESID 37 (A): CA 53.616 53.616 54.911 -1.296 RESID 37 (A): CB 19.346 19.346 18.655 0.691 RESID 37 (A): H 8.261 8.261 8.558 -0.297 RESID 38 (K): N 115.312 115.312 115.148 0.164 RESID 38 (K): HA 4.611 4.611 4.375 0.236 RESID 38 (K): C 176.498 176.498 176.844 -0.346 RESID 38 (K): CA 54.147 54.147 55.717 -1.570 RESID 38 (K): CB 33.426 33.426 32.312 1.114 RESID 38 (K): H 7.437 7.437 7.637 -0.200 RESID 39 (S): N 115.623 115.623 117.148 -1.525 RESID 39 (S): HA 5.019 5.019 4.613 0.406 RESID 39 (S): C 171.402 171.402 173.848 -2.446 RESID 39 (S): CA 58.929 58.929 58.796 0.133 RESID 39 (S): CB 65.538 65.538 64.264 1.274 RESID 39 (S): H 7.051 7.051 7.776 -0.725 RESID 40 (S): N 118.860 118.860 115.741 3.119 RESID 40 (S): HA 5.025 5.025 4.910 0.115 RESID 40 (S): C 174.741 174.741 174.850 -0.109 RESID 40 (S): CA 56.003 56.003 56.797 -0.794 RESID 40 (S): CB 67.416 67.416 65.991 1.425 RESID 40 (S): H 9.377 9.377 8.121 1.256 RESID 41 (K): N 122.504 122.504 122.178 0.326 RESID 41 (K): HA 3.738 3.738 4.047 -0.309 RESID 41 (K): C 177.391 177.391 177.685 -0.294 RESID 41 (K): CA 60.973 60.973 59.291 1.682 RESID 41 (K): CB 33.307 33.307 32.144 1.163 RESID 41 (K): H 9.098 9.098 8.820 0.278 RESID 42 (E): N 115.836 115.836 118.101 -2.265 RESID 42 (E): HA 4.128 4.128 4.091 0.037 RESID 42 (E): C 178.773 178.773 178.151 0.622 RESID 42 (E): CA 59.992 59.992 58.951 1.041 RESID 42 (E): CB 28.644 28.644 28.738 -0.094 RESID 42 (E): H 8.839 8.839 8.577 0.262 RESID 43 (D): N 119.589 119.589 119.656 -0.067 RESID 43 (D): HA 4.486 4.486 4.381 0.105 RESID 43 (D): C 177.564 177.564 177.048 0.516 RESID 43 (D): CA 57.601 57.601 56.393 1.208 RESID 43 (D): CB 40.806 40.806 40.787 0.019 RESID 43 (D): H 7.794 7.794 7.933 -0.139 RESID 44 (L): N 118.745 118.745 118.311 0.434 RESID 44 (L): HA 3.971 3.971 4.314 -0.343 RESID 44 (L): C 178.600 178.600 178.677 -0.077 RESID 44 (L): CA 59.882 59.882 57.266 2.616 RESID 44 (L): CB 42.724 42.724 42.594 0.130 RESID 44 (L): H 6.854 6.854 7.317 -0.463 RESID 45 (E): N 114.280 114.280 119.632 -5.352 RESID 45 (E): HA 3.627 3.627 3.909 -0.282 RESID 45 (E): C 176.988 176.988 178.304 -1.316 RESID 45 (E): CA 58.676 58.676 58.788 -0.112 RESID 45 (E): CB 30.238 30.238 29.268 0.970 RESID 45 (E): H 7.571 7.571 7.467 0.104 RESID 46 (A): N 118.860 118.860 121.288 -2.428 RESID 46 (A): HA 4.038 4.038 4.001 0.037 RESID 46 (A): C 176.901 176.901 177.838 -0.937 RESID 46 (A): CA 53.319 53.319 53.450 -0.131 RESID 46 (A): CB 19.081 19.081 18.850 0.231 RESID 46 (A): H 7.026 7.026 7.453 -0.427 RESID 47 (Y): N 115.674 115.674 116.128 -0.454 RESID 47 (Y): HA 4.731 4.731 4.515 0.216 RESID 47 (Y): C 175.807 175.807 175.467 0.340 RESID 47 (Y): CA 57.607 57.607 58.663 -1.056 RESID 47 (Y): CB 41.662 41.662 39.824 1.838 RESID 47 (Y): H 7.277 7.277 7.410 -0.133 RESID 48 (D): N 121.598 121.598 120.342 1.256 RESID 48 (D): HA 4.908 4.908 4.704 0.204 RESID 48 (D): C 175.030 175.030 176.304 -1.274 RESID 48 (D): CA 55.208 55.208 55.754 -0.546 RESID 48 (D): CB 41.646 41.646 42.558 -0.912 RESID 48 (D): H 9.546 9.546 8.327 1.219 RESID 49 (I): N 119.608 119.608 118.950 0.658 RESID 49 (I): HA 5.294 5.294 5.121 0.173 RESID 49 (I): C 175.059 175.059 174.593 0.466 RESID 49 (I): CA 60.530 60.530 60.608 -0.078 RESID 49 (I): CB 40.068 40.068 40.507 -0.438 RESID 49 (I): H 7.331 7.331 7.941 -0.610 RESID 50 (L): N 127.901 127.901 126.639 1.262 RESID 50 (L): HA 5.660 5.660 5.410 0.250 RESID 50 (L): C 174.598 174.598 175.266 -0.668 RESID 50 (L): CA 52.819 52.819 53.870 -1.051 RESID 50 (L): CB 48.037 48.037 45.650 2.388 RESID 50 (L): H 9.095 9.095 9.250 -0.155 RESID 51 (L): N 123.440 123.440 125.478 -2.038 RESID 51 (L): HA 6.032 6.032 5.396 0.636 RESID 51 (L): C 175.894 175.894 175.574 0.320 RESID 51 (L): CA 53.311 53.311 54.166 -0.855 RESID 51 (L): CB 44.318 44.318 43.460 0.858 RESID 51 (L): H 9.275 9.275 9.466 -0.191 RESID 52 (L): N 123.320 123.320 125.490 -2.170 RESID 52 (L): HA 5.656 5.656 5.379 0.277 RESID 52 (L): C 173.763 173.763 176.526 -2.763 RESID 52 (L): CA 52.877 52.877 53.629 -0.752 RESID 52 (L): CB 41.486 41.486 42.694 -1.208 RESID 52 (L): H 9.024 9.024 9.194 -0.170 RESID 53 (G): N 110.739 110.739 111.755 -1.016 RESID 53 (G): C 174.530 174.530 171.600 2.930 RESID 53 (G): CA 42.989 42.989 43.011 -0.022 RESID 53 (G): H 9.283 9.283 9.198 0.085 RESID 54 (I): N 126.032 126.032 122.784 3.248 RESID 54 (I): HA 5.206 5.206 4.119 1.087 RESID 54 (I): CA 56.007 56.007 57.168 -1.161 RESID 54 (I): CB 42.990 42.990 42.175 0.815 RESID 54 (I): H 9.136 9.136 8.586 0.550 RESID 55 (P): HA 5.317 5.317 4.626 0.691 RESID 55 (P): C 174.771 174.771 176.261 -1.490 RESID 55 (P): CA 61.748 61.748 61.932 -0.184 RESID 55 (P): CB 33.014 33.014 33.157 -0.143 RESID 56 (T): N 113.710 113.710 115.374 -1.664 RESID 56 (T): HA 4.582 4.582 5.052 -0.470 RESID 56 (T): C 171.719 171.719 173.514 -1.795 RESID 56 (T): CA 62.383 62.383 61.805 0.578 RESID 56 (T): CB 69.692 69.692 71.462 -1.770 RESID 56 (T): H 6.599 6.599 7.671 -1.072 RESID 57 (W): N 130.050 130.050 124.092 5.958 RESID 57 (W): HA 2.626 2.626 4.595 -1.969 RESID 57 (W): C 172.611 172.611 174.806 -2.195 RESID 57 (W): CA 56.275 56.275 56.628 -0.353 RESID 57 (W): CB 34.754 34.754 32.922 1.832 RESID 57 (W): H 8.865 8.865 8.741 0.124 RESID 58 (Y): N 112.793 112.793 119.796 -7.003 RESID 58 (Y): HA 4.216 4.216 3.954 0.262 RESID 58 (Y): C 173.619 173.619 174.857 -1.238 RESID 58 (Y): CA 59.200 59.200 58.479 0.721 RESID 58 (Y): CB 36.200 36.200 36.276 -0.076 RESID 58 (Y): H 5.730 5.730 8.165 -2.435 RESID 59 (Y): N 112.220 112.220 115.926 -3.706 RESID 59 (Y): HA 3.395 3.395 3.794 -0.399 RESID 59 (Y): C 175.865 175.865 174.457 1.408 RESID 59 (Y): CA 59.460 59.460 58.710 0.750 RESID 59 (Y): CB 33.610 33.610 35.427 -1.817 RESID 59 (Y): H 7.661 7.661 7.715 -0.054 RESID 60 (G): N 104.550 104.550 103.804 0.746 RESID 60 (G): C 174.483 174.483 174.275 0.208 RESID 60 (G): CA 46.178 46.178 45.036 1.142 RESID 60 (G): H 8.142 8.142 7.995 0.147 RESID 61 (E): N 120.991 120.991 121.105 -0.114 RESID 61 (E): HA 4.438 4.438 4.497 -0.059 RESID 61 (E): C 175.548 175.548 175.635 -0.087 RESID 61 (E): CA 55.476 55.476 55.587 -0.112 RESID 61 (E): CB 30.500 30.500 31.583 -1.083 RESID 61 (E): H 8.307 8.307 8.282 0.025 RESID 62 (A): N 122.750 122.750 127.760 -5.010 RESID 62 (A): HA 4.206 4.206 4.693 -0.487 RESID 62 (A): C 176.671 176.671 177.160 -0.489 RESID 62 (A): CA 51.810 51.810 51.227 0.583 RESID 62 (A): CB 21.206 21.206 20.484 0.722 RESID 62 (A): H 8.722 8.722 8.391 0.331 RESID 63 (Q): N 120.579 120.579 120.894 -0.315 RESID 63 (Q): HA 3.886 3.886 4.163 -0.277 RESID 63 (Q): C 176.757 176.757 177.302 -0.545 RESID 63 (Q): CA 57.609 57.609 56.046 1.563 RESID 63 (Q): H 6.302 6.302 8.832 -2.530 RESID 64 (C): N 125.487 125.487 122.076 3.411 RESID 64 (C): HA 4.111 4.111 4.079 0.032 RESID 64 (C): C 174.972 174.972 176.496 -1.524 RESID 64 (C): CA 61.489 61.489 62.152 -0.663 RESID 64 (C): CB 27.582 27.582 27.629 -0.047 RESID 64 (C): H 9.091 9.091 8.989 0.102 RESID 65 (D): N 120.298 120.298 119.342 0.956 RESID 65 (D): HA 4.399 4.399 4.386 0.013 RESID 65 (D): C 179.000 179.000 178.271 0.729 RESID 65 (D): CA 58.132 58.132 58.078 0.054 RESID 65 (D): CB 41.223 41.223 40.528 0.695 RESID 65 (D): H 7.093 7.093 8.550 -1.457 RESID 66 (W): N 122.608 122.608 120.404 2.204 RESID 66 (W): HA 4.216 4.216 4.146 0.070 RESID 66 (W): C 176.930 176.930 177.590 -0.660 RESID 66 (W): CA 60.523 60.523 58.823 1.700 RESID 66 (W): CB 29.961 29.961 29.585 0.376 RESID 66 (W): H 7.394 7.394 7.678 -0.284 RESID 67 (D): N 118.860 118.860 118.624 0.236 RESID 67 (D): HA 3.525 3.525 3.875 -0.350 RESID 67 (D): C 179.579 179.579 177.992 1.587 RESID 67 (D): CA 57.341 57.341 57.208 0.133 RESID 67 (D): CB 42.400 42.400 40.841 1.559 RESID 67 (D): H 8.087 8.087 8.070 0.017 RESID 68 (D): N 116.220 116.220 117.934 -1.714 RESID 68 (D): HA 4.356 4.356 4.468 -0.112 RESID 68 (D): C 176.873 176.873 177.150 -0.277 RESID 68 (D): CA 56.255 56.255 56.204 0.051 RESID 68 (D): CB 40.807 40.807 41.173 -0.366 RESID 68 (D): H 8.056 8.056 8.173 -0.117 RESID 69 (F): N 120.493 120.493 118.635 1.858 RESID 69 (F): HA 4.363 4.363 4.302 0.061 RESID 69 (F): C 177.103 177.103 176.216 0.887 RESID 69 (F): CA 58.929 58.929 59.337 -0.408 RESID 69 (F): CB 41.530 41.530 39.588 1.942 RESID 69 (F): H 7.659 7.659 7.360 0.299 RESID 70 (F): N 122.293 122.293 119.823 2.470 RESID 70 (F): HA 5.018 5.018 4.284 0.734 RESID 70 (F): C 174.396 174.396 174.617 -0.221 RESID 70 (F): CA 59.123 59.123 61.897 -2.774 RESID 70 (F): CB 34.755 34.755 35.470 -0.715 RESID 70 (F): H 8.197 8.197 8.034 0.163 RESID 71 (P): HA 4.398 4.398 4.537 -0.139 RESID 71 (P): C 179.118 179.118 177.379 1.739 RESID 71 (P): CA 66.367 66.367 64.636 1.731 RESID 71 (P): CB 30.930 30.930 31.137 -0.206 RESID 72 (T): N 114.461 114.461 113.069 1.392 RESID 72 (T): HA 3.816 3.816 4.177 -0.361 RESID 72 (T): C 176.498 176.498 175.989 0.509 RESID 72 (T): CA 65.803 65.803 63.842 1.961 RESID 72 (T): CB 67.203 67.203 68.940 -1.737 RESID 72 (T): H 7.534 7.534 7.622 -0.088 RESID 73 (L): N 124.812 124.812 123.951 0.861 RESID 73 (L): HA 4.090 4.090 4.086 0.004 RESID 73 (L): C 177.996 177.996 177.958 0.038 RESID 73 (L): CA 58.151 58.151 58.053 0.097 RESID 73 (L): CB 43.786 43.786 42.274 1.512 RESID 73 (L): H 8.123 8.123 8.051 0.072 RESID 74 (E): N 111.877 111.877 115.983 -4.106 RESID 74 (E): HA 3.825 3.825 4.160 -0.335 RESID 74 (E): C 176.930 176.930 177.404 -0.474 RESID 74 (E): CA 57.675 57.675 58.356 -0.681 RESID 74 (E): CB 30.021 30.021 28.890 1.131 RESID 74 (E): H 7.933 7.933 8.292 -0.359 RESID 75 (E): N 116.571 116.571 117.769 -1.198 RESID 75 (E): HA 4.347 4.347 4.461 -0.114 RESID 75 (E): C 177.045 177.045 176.028 1.017 RESID 75 (E): CA 56.026 56.026 55.316 0.710 RESID 75 (E): CB 30.509 30.509 30.805 -0.296 RESID 75 (E): H 7.659 7.659 8.047 -0.388 RESID 76 (I): N 123.080 123.080 120.824 2.256 RESID 76 (I): HA 3.777 3.777 4.057 -0.280 RESID 76 (I): C 174.656 174.656 175.387 -0.731 RESID 76 (I): CA 62.074 62.074 62.091 -0.017 RESID 76 (I): CB 39.005 39.005 38.931 0.074 RESID 76 (I): H 7.468 7.468 7.366 0.102 RESID 77 (D): N 126.540 126.540 125.506 1.034 RESID 77 (D): HA 4.813 4.813 4.531 0.282 RESID 77 (D): C 176.614 176.614 175.157 1.457 RESID 77 (D): CA 53.141 53.141 54.258 -1.117 RESID 77 (D): CB 40.865 40.865 41.157 -0.292 RESID 77 (D): H 8.605 8.605 8.620 -0.015 RESID 78 (F): N 124.583 124.583 124.645 -0.062 RESID 78 (F): HA 4.160 4.160 4.593 -0.433 RESID 78 (F): C 175.347 175.347 175.635 -0.288 RESID 78 (F): CA 59.142 59.142 57.418 1.724 RESID 78 (F): CB 40.168 40.168 39.979 0.189 RESID 78 (F): H 8.053 8.053 8.046 0.007 RESID 79 (N): N 121.321 121.321 120.469 0.852 RESID 79 (N): HA 4.517 4.517 4.522 -0.005 RESID 79 (N): C 176.815 176.815 176.432 0.383 RESID 79 (N): CA 56.452 56.452 55.257 1.195 RESID 79 (N): CB 38.739 38.739 38.080 0.659 RESID 79 (N): H 8.695 8.695 8.307 0.388 RESID 80 (G): N 114.150 114.150 112.805 1.345 RESID 80 (G): C 174.195 174.195 174.659 -0.464 RESID 80 (G): CA 45.646 45.646 45.514 0.133 RESID 80 (G): H 8.646 8.646 8.485 0.161 RESID 81 (K): N 119.318 119.318 121.322 -2.004 RESID 81 (K): HA 5.037 5.037 4.445 0.592 RESID 81 (K): C 176.268 176.268 176.456 -0.188 RESID 81 (K): CA 55.996 55.996 56.448 -0.452 RESID 81 (K): CB 33.955 33.955 33.027 0.928 RESID 81 (K): H 8.295 8.295 7.825 0.470 RESID 82 (L): N 127.000 127.000 125.408 1.592 RESID 82 (L): HA 5.230 5.230 4.946 0.284 RESID 82 (L): C 175.347 175.347 175.887 -0.540 RESID 82 (L): CA 53.804 53.804 54.808 -1.004 RESID 82 (L): CB 44.151 44.151 42.980 1.171 RESID 82 (L): H 8.407 8.407 8.734 -0.327 RESID 83 (V): N 121.665 121.665 123.615 -1.950 RESID 83 (V): HA 5.840 5.840 5.413 0.427 RESID 83 (V): C 173.417 173.417 174.283 -0.866 RESID 83 (V): CA 59.202 59.202 60.615 -1.413 RESID 83 (V): CB 36.348 36.348 35.480 0.868 RESID 83 (V): H 8.960 8.960 9.205 -0.245 RESID 84 (A): N 128.017 128.017 127.939 0.078 RESID 84 (A): HA 5.333 5.333 5.670 -0.337 RESID 84 (A): C 175.231 175.231 175.704 -0.473 RESID 84 (A): CA 50.428 50.428 49.861 0.568 RESID 84 (A): CB 24.128 24.128 23.109 1.019 RESID 84 (A): H 9.021 9.021 9.166 -0.145 RESID 85 (L): N 124.220 124.220 120.964 3.256 RESID 85 (L): HA 5.612 5.612 5.614 -0.002 RESID 85 (L): C 174.454 174.454 175.965 -1.511 RESID 85 (L): CA 52.973 52.973 53.076 -0.103 RESID 85 (L): CB 45.912 45.912 45.140 0.772 RESID 85 (L): H 11.134 11.134 9.091 2.043 RESID 86 (F): N 114.461 114.461 116.497 -2.036 RESID 86 (F): HA 5.222 5.222 5.344 -0.122 RESID 86 (F): C 173.619 173.619 173.889 -0.270 RESID 86 (F): CA 54.678 54.678 55.376 -0.698 RESID 86 (F): CB 42.980 42.980 42.082 0.898 RESID 86 (F): H 8.829 8.829 8.121 0.708 RESID 87 (G): N 104.437 104.437 105.447 -1.010 RESID 87 (G): C 170.423 170.423 172.076 -1.653 RESID 87 (G): CA 45.930 45.930 45.313 0.617 RESID 87 (G): H 8.496 8.496 8.326 0.170 RESID 88 (C): N 114.166 114.166 117.621 -3.455 RESID 88 (C): HA 6.003 6.003 5.456 0.547 RESID 88 (C): C 174.425 174.425 173.645 0.780 RESID 88 (C): CA 56.538 56.538 56.273 0.265 RESID 88 (C): CB 31.301 31.301 31.926 -0.625 RESID 88 (C): H 5.354 5.354 8.325 -2.971 RESID 89 (G): N 109.463 109.463 108.078 1.385 RESID 89 (G): C 173.187 173.187 171.270 1.917 RESID 89 (G): CA 46.443 46.443 45.034 1.409 RESID 89 (G): H 8.404 8.404 7.997 0.407 RESID 90 (D): N 123.090 123.090 118.139 4.951 RESID 90 (D): HA 5.799 5.799 5.005 0.794 RESID 90 (D): C 176.095 176.095 175.314 0.781 RESID 90 (D): CA 52.553 52.553 52.901 -0.348 RESID 90 (D): CB 43.255 43.255 43.401 -0.146 RESID 90 (D): H 8.698 8.698 8.216 0.482 RESID 91 (Q): N 123.780 123.780 122.275 1.505 RESID 91 (Q): HA 3.696 3.696 4.582 -0.886 RESID 91 (Q): C 173.639 173.639 175.334 -1.695 RESID 91 (Q): CA 57.060 57.060 55.570 1.490 RESID 91 (Q): CB 29.441 29.441 28.737 0.704 RESID 91 (Q): H 9.675 9.675 8.311 1.364 RESID 92 (E): N 118.631 118.631 123.247 -4.616 RESID 92 (E): HA 4.591 4.591 3.991 0.600 RESID 92 (E): C 177.247 177.247 177.177 0.070 RESID 92 (E): CA 57.336 57.336 59.516 -2.180 RESID 92 (E): CB 30.770 30.770 29.522 1.248 RESID 92 (E): H 8.396 8.396 8.236 0.160 RESID 93 (D): N 120.889 120.889 117.546 3.343 RESID 93 (D): HA 4.282 4.282 4.580 -0.298 RESID 93 (D): C 175.986 175.986 177.390 -1.404 RESID 93 (D): CA 55.425 55.425 55.425 -0.000 RESID 93 (D): CB 40.250 40.250 41.078 -0.828 RESID 93 (D): H 7.779 7.779 8.445 -0.666 RESID 94 (Y): N 117.028 117.028 120.340 -3.312 RESID 94 (Y): HA 4.685 4.685 4.884 -0.199 RESID 94 (Y): C 175.519 175.519 175.890 -0.371 RESID 94 (Y): CA 56.379 56.379 55.989 0.390 RESID 94 (Y): CB 36.842 36.842 35.934 0.908 RESID 94 (Y): H 6.693 6.693 7.671 -0.978 RESID 95 (A): N 121.950 121.950 122.692 -0.742 RESID 95 (A): HA 4.156 4.156 4.262 -0.106 RESID 95 (A): C 179.723 179.723 177.918 1.805 RESID 95 (A): CA 55.923 55.923 54.652 1.271 RESID 95 (A): CB 20.555 20.555 19.185 1.370 RESID 95 (A): H 6.962 6.962 7.750 -0.788 RESID 96 (E): N 115.884 115.884 114.482 1.402 RESID 96 (E): HA 4.306 4.306 4.713 -0.407 RESID 96 (E): C 174.684 174.684 176.007 -1.323 RESID 96 (E): CA 56.985 56.985 56.062 0.923 RESID 96 (E): CB 29.176 29.176 29.793 -0.617 RESID 96 (E): H 9.327 9.327 8.565 0.762 RESID 97 (Y): N 121.836 121.836 117.689 4.147 RESID 97 (Y): HA 5.409 5.409 4.834 0.575 RESID 97 (Y): C 179.953 179.953 174.973 4.980 RESID 97 (Y): CA 56.442 56.442 56.284 0.158 RESID 97 (Y): CB 41.292 41.292 39.103 2.189 RESID 97 (Y): H 8.175 8.175 8.001 0.174 RESID 98 (F): N 124.580 124.580 123.446 1.134 RESID 98 (F): HA 5.137 5.137 4.509 0.628 RESID 98 (F): C 174.742 174.742 175.592 -0.850 RESID 98 (F): CA 58.663 58.663 59.299 -0.636 RESID 98 (F): CB 38.655 38.655 39.292 -0.637 RESID 98 (F): H 7.889 7.889 7.929 -0.040 RESID 99 (C): N 120.329 120.329 123.384 -3.055 RESID 99 (C): HA 3.652 3.652 3.684 -0.032 RESID 99 (C): C 175.087 175.087 175.457 -0.370 RESID 99 (C): CA 62.876 62.876 59.978 2.898 RESID 99 (C): CB 24.000 24.000 25.302 -1.302 RESID 99 (C): H 8.617 8.617 8.597 0.020 RESID 100 (D): N 116.705 116.705 121.899 -5.194 RESID 100 (D): HA 3.945 3.945 4.276 -0.331 RESID 100 (D): C 178.888 178.888 177.090 1.798 RESID 100 (D): CA 58.128 58.128 57.567 0.561 RESID 100 (D): CB 41.950 41.950 41.174 0.776 RESID 100 (D): H 7.104 7.104 7.966 -0.862 RESID 101 (A): N 118.631 118.631 121.358 -2.727 RESID 101 (A): HA 4.151 4.151 4.237 -0.086 RESID 101 (A): C 178.600 178.600 179.432 -0.832 RESID 101 (A): CA 54.397 54.397 54.016 0.382 RESID 101 (A): CB 18.810 18.810 18.570 0.240 RESID 101 (A): H 8.716 8.716 7.667 1.049 RESID 102 (L): N 115.083 115.083 119.293 -4.210 RESID 102 (L): HA 3.614 3.614 3.886 -0.272 RESID 102 (L): C 179.573 179.573 179.004 0.569 RESID 102 (L): CA 57.844 57.844 57.528 0.316 RESID 102 (L): CB 42.714 42.714 41.486 1.228 RESID 102 (L): H 7.171 7.171 7.921 -0.750 RESID 103 (G): N 104.501 104.501 105.149 -0.648 RESID 103 (G): C 175.145 175.145 175.377 -0.232 RESID 103 (G): CA 46.708 46.708 47.353 -0.645 RESID 103 (G): H 7.365 7.365 8.258 -0.893 RESID 104 (T): N 118.860 118.860 118.917 -0.057 RESID 104 (T): HA 3.737 3.737 3.797 -0.060 RESID 104 (T): C 176.354 176.354 176.535 -0.181 RESID 104 (T): CA 65.799 65.799 66.382 -0.583 RESID 104 (T): CB 67.961 67.961 68.537 -0.577 RESID 104 (T): H 7.343 7.343 7.385 -0.042 RESID 105 (I): N 118.663 118.663 121.383 -2.720 RESID 105 (I): HA 3.504 3.504 3.673 -0.169 RESID 105 (I): C 177.391 177.391 177.421 -0.030 RESID 105 (I): CA 65.550 65.550 64.614 0.936 RESID 105 (I): CB 37.750 37.750 37.786 -0.036 RESID 105 (I): H 7.589 7.589 7.267 0.322 RESID 106 (R): N 126.041 126.041 120.057 5.984 RESID 106 (R): HA 3.580 3.580 3.908 -0.328 RESID 106 (R): C 176.614 176.614 178.189 -1.575 RESID 106 (R): CA 60.267 60.267 58.525 1.742 RESID 106 (R): CB 27.316 27.316 29.556 -2.240 RESID 106 (R): H 7.307 7.307 8.170 -0.863 RESID 107 (D): N 117.480 117.480 117.333 0.147 RESID 107 (D): HA 4.348 4.348 4.445 -0.097 RESID 107 (D): C 177.189 177.189 177.136 0.053 RESID 107 (D): CA 56.500 56.500 56.672 -0.172 RESID 107 (D): CB 39.674 39.674 40.856 -1.182 RESID 107 (D): H 8.202 8.202 8.121 0.081 RESID 108 (I): N 117.715 117.715 117.793 -0.078 RESID 108 (I): HA 3.856 3.856 3.948 -0.092 RESID 108 (I): C 178.427 178.427 177.618 0.809 RESID 108 (I): CA 63.977 63.977 63.429 0.548 RESID 108 (I): CB 39.451 39.451 39.198 0.253 RESID 108 (I): H 7.107 7.107 7.365 -0.258 RESID 109 (I): N 111.534 111.534 117.329 -5.795 RESID 109 (I): HA 3.735 3.735 3.269 0.466 RESID 109 (I): C 177.305 177.305 177.047 0.258 RESID 109 (I): CA 64.605 64.605 64.282 0.323 RESID 109 (I): CB 37.411 37.411 37.192 0.219 RESID 109 (I): H 7.501 7.501 7.975 -0.474 RESID 110 (E): N 127.123 127.123 122.786 4.337 RESID 110 (E): HA 4.298 4.298 4.181 0.117 RESID 110 (E): C 177.391 177.391 176.954 0.437 RESID 110 (E): CA 62.331 62.331 60.376 1.955 RESID 110 (E): CB 27.848 27.848 28.273 -0.425 RESID 110 (E): H 8.867 8.867 7.940 0.927 RESID 111 (P): HA 4.616 4.616 4.340 0.276 RESID 111 (P): C 177.417 177.417 178.258 -0.841 RESID 111 (P): CA 65.235 65.235 64.694 0.541 RESID 111 (P): CB 31.035 31.035 31.346 -0.311 RESID 112 (R): N 114.612 114.612 116.910 -2.298 RESID 112 (R): HA 4.568 4.568 4.333 0.235 RESID 112 (R): C 175.792 175.792 176.490 -0.698 RESID 112 (R): CA 55.741 55.741 55.690 0.052 RESID 112 (R): CB 30.504 30.504 30.288 0.216 RESID 112 (R): H 6.542 6.542 7.593 -1.051 RESID 113 (G): N 106.474 106.474 105.084 1.390 RESID 113 (G): C 174.347 174.347 173.854 0.493 RESID 113 (G): CA 45.640 45.640 44.862 0.777 RESID 113 (G): H 7.845 7.845 8.105 -0.260 RESID 114 (A): N 122.280 122.280 124.111 -1.831 RESID 114 (A): HA 4.279 4.279 4.913 -0.634 RESID 114 (A): C 176.785 176.785 177.192 -0.407 RESID 114 (A): CA 53.391 53.391 52.354 1.037 RESID 114 (A): CB 19.612 19.612 19.696 -0.084 RESID 114 (A): H 7.535 7.535 8.022 -0.487 RESID 115 (T): N 120.909 120.909 118.785 2.124 RESID 115 (T): HA 4.478 4.478 4.693 -0.215 RESID 115 (T): C 172.963 172.963 173.500 -0.537 RESID 115 (T): CA 62.825 62.825 61.813 1.012 RESID 115 (T): CB 69.501 69.501 69.913 -0.412 RESID 115 (T): H 7.902 7.902 8.813 -0.911 RESID 116 (I): N 129.162 129.162 127.596 1.566 RESID 116 (I): HA 5.297 5.297 5.052 0.245 RESID 116 (I): C 177.056 177.056 176.107 0.949 RESID 116 (I): CA 60.523 60.523 59.417 1.106 RESID 116 (I): CB 38.300 38.300 38.217 0.083 RESID 116 (I): H 8.784 8.784 8.676 0.108 RESID 117 (V): N 122.981 122.981 120.578 2.403 RESID 117 (V): HA 4.594 4.594 4.784 -0.190 RESID 117 (V): C 175.190 175.190 175.637 -0.447 RESID 117 (V): CA 58.929 58.929 59.588 -0.659 RESID 117 (V): CB 32.364 32.364 35.129 -2.765 RESID 117 (V): H 8.812 8.812 8.755 0.057 RESID 118 (G): N 108.558 108.558 108.226 0.332 RESID 118 (G): C 175.792 175.792 174.542 1.250 RESID 118 (G): CA 47.746 47.746 45.377 2.369 RESID 118 (G): H 9.297 9.297 9.079 0.218 RESID 119 (H): N 118.402 118.402 116.968 1.434 RESID 119 (H): HA 4.772 4.772 4.940 -0.168 RESID 119 (H): C 175.866 175.866 174.139 1.727 RESID 119 (H): CA 55.602 55.602 55.540 0.062 RESID 119 (H): CB 28.856 28.856 30.698 -1.842 RESID 119 (H): H 8.901 8.901 8.066 0.835 RESID 120 (W): N 124.300 124.300 122.277 2.023 RESID 120 (W): HA 6.293 6.293 5.141 1.152 RESID 120 (W): C 173.113 173.113 173.808 -0.695 RESID 120 (W): CA 53.504 53.504 54.058 -0.554 RESID 120 (W): CB 35.286 35.286 33.233 2.053 RESID 120 (W): H 8.455 8.455 9.018 -0.563 RESID 121 (P): HA 4.597 4.597 4.784 -0.187 RESID 121 (P): C 176.243 176.243 176.829 -0.586 RESID 121 (P): CA 63.450 63.450 62.890 0.560 RESID 121 (P): CB 32.097 32.097 32.476 -0.379 RESID 122 (T): N 110.568 110.568 112.987 -2.419 RESID 122 (T): HA 4.232 4.232 4.230 0.002 RESID 122 (T): C 176.424 176.424 175.816 0.608 RESID 122 (T): CA 62.079 62.079 62.662 -0.583 RESID 122 (T): CB 68.758 68.758 69.225 -0.467 RESID 122 (T): H 7.560 7.560 8.356 -0.796 RESID 123 (A): N 126.038 126.038 122.942 3.096 RESID 123 (A): HA 4.269 4.269 3.959 0.310 RESID 123 (A): C 178.862 178.862 177.468 1.394 RESID 123 (A): CA 53.882 53.882 52.587 1.294 RESID 123 (A): CB 18.284 18.284 16.970 1.314 RESID 123 (A): H 7.144 7.144 7.984 -0.840 RESID 124 (G): N 111.468 111.468 105.618 5.850 RESID 124 (G): C 173.775 173.775 174.169 -0.394 RESID 124 (G): CA 45.381 45.381 44.748 0.633 RESID 124 (G): H 9.058 9.058 7.801 1.257 RESID 125 (Y): N 119.088 119.088 122.381 -3.293 RESID 125 (Y): HA 4.942 4.942 4.247 0.695 RESID 125 (Y): C 175.581 175.581 175.863 -0.282 RESID 125 (Y): CA 56.762 56.762 59.359 -2.597 RESID 125 (Y): CB 40.550 40.550 39.182 1.368 RESID 125 (Y): H 8.008 8.008 8.239 -0.231 RESID 126 (H): N 121.799 121.799 126.616 -4.817 RESID 126 (H): HA 5.013 5.013 4.233 0.780 RESID 126 (H): C 171.969 171.969 173.585 -1.616 RESID 126 (H): CA 54.147 54.147 55.925 -1.778 RESID 126 (H): CB 28.387 28.387 29.877 -1.490 RESID 126 (H): H 9.512 9.512 8.007 1.505 RESID 127 (F): N 117.258 117.258 116.996 0.262 RESID 127 (F): HA 4.923 4.923 4.355 0.568 RESID 127 (F): C 172.722 172.722 176.501 -3.779 RESID 127 (F): CA 55.300 55.300 56.982 -1.682 RESID 127 (F): CB 39.754 39.754 40.191 -0.437 RESID 127 (F): H 7.397 7.397 6.613 0.784 RESID 128 (E): N 120.484 120.484 119.659 0.825 RESID 128 (E): HA 4.363 4.363 4.189 0.174 RESID 128 (E): C 176.033 176.033 176.611 -0.578 RESID 128 (E): CA 57.068 57.068 58.223 -1.155 RESID 128 (E): CB 31.832 31.832 30.521 1.311 RESID 128 (E): H 8.492 8.492 8.662 -0.170 RESID 129 (A): N 123.500 123.500 119.210 4.290 RESID 129 (A): HA 4.698 4.698 4.692 0.006 RESID 129 (A): C 174.016 174.016 175.135 -1.119 RESID 129 (A): CA 52.454 52.454 51.801 0.653 RESID 129 (A): CB 22.003 22.003 21.399 0.604 RESID 129 (A): H 9.155 9.155 8.122 1.033 RESID 130 (S): N 110.807 110.807 113.408 -2.601 RESID 130 (S): HA 4.942 4.942 4.758 0.184 RESID 130 (S): C 176.665 176.665 174.247 2.418 RESID 130 (S): CA 57.471 57.471 57.736 -0.265 RESID 130 (S): CB 67.205 67.205 65.646 1.559 RESID 130 (S): H 8.101 8.101 8.132 -0.031 RESID 131 (K): N 129.963 129.963 123.930 6.033 RESID 131 (K): HA 4.449 4.449 4.463 -0.014 RESID 131 (K): C 176.533 176.533 177.755 -1.222 RESID 131 (K): CA 56.900 56.900 56.832 0.068 RESID 131 (K): CB 32.629 32.629 32.384 0.245 RESID 131 (K): H 9.690 9.690 8.971 0.719 RESID 132 (G): N 107.870 107.870 106.722 1.148 RESID 132 (G): C 173.354 173.354 173.687 -0.333 RESID 132 (G): CA 45.646 45.646 45.038 0.608 RESID 132 (G): H 9.187 9.187 8.207 0.980 RESID 133 (L): N 119.088 119.088 120.298 -1.210 RESID 133 (L): HA 4.643 4.643 3.986 0.657 RESID 133 (L): C 177.748 177.748 176.304 1.444 RESID 133 (L): CA 55.476 55.476 55.477 -0.001 RESID 133 (L): CB 40.504 40.504 41.970 -1.466 RESID 133 (L): H 7.098 7.098 7.241 -0.143 RESID 134 (A): N 125.720 125.720 127.924 -2.204 RESID 134 (A): HA 4.237 4.237 4.403 -0.166 RESID 134 (A): C 176.695 176.695 176.925 -0.230 RESID 134 (A): CA 52.288 52.288 52.464 -0.176 RESID 134 (A): CB 19.612 19.612 20.730 -1.118 RESID 134 (A): H 9.154 9.154 8.789 0.365 RESID 135 (D): N 114.952 114.952 116.139 -1.187 RESID 135 (D): HA 4.529 4.529 4.643 -0.114 RESID 135 (D): C 175.130 175.130 175.104 0.026 RESID 135 (D): CA 52.960 52.960 52.901 0.059 RESID 135 (D): CB 40.528 40.528 43.380 -2.852 RESID 135 (D): H 8.299 8.299 7.488 0.811 RESID 136 (D): N 114.870 114.870 121.278 -6.408 RESID 136 (D): HA 4.335 4.335 4.203 0.132 RESID 136 (D): C 176.303 176.303 176.821 -0.518 RESID 136 (D): CA 57.844 57.844 56.925 0.919 RESID 136 (D): CB 40.864 40.864 40.866 -0.002 RESID 136 (D): H 8.433 8.433 8.672 -0.239 RESID 137 (D): N 113.709 113.709 117.975 -4.266 RESID 137 (D): HA 4.831 4.831 4.542 0.289 RESID 137 (D): C 176.514 176.514 175.057 1.457 RESID 137 (D): CA 53.317 53.317 54.762 -1.445 RESID 137 (D): CB 42.458 42.458 42.389 0.069 RESID 137 (D): H 8.232 8.232 8.222 0.010 RESID 138 (H): N 117.829 117.829 112.896 4.933 RESID 138 (H): HA 5.282 5.282 5.101 0.181 RESID 138 (H): C 175.130 175.130 173.427 1.703 RESID 138 (H): CA 56.599 56.599 54.165 2.434 RESID 138 (H): CB 32.000 32.000 31.157 0.843 RESID 138 (H): H 7.764 7.764 7.388 0.376 RESID 139 (F): N 123.553 123.553 120.273 3.280 RESID 139 (F): HA 5.019 5.019 4.853 0.166 RESID 139 (F): C 177.477 177.477 177.122 0.355 RESID 139 (F): CA 58.559 58.559 58.458 0.101 RESID 139 (F): CB 42.872 42.872 39.807 3.065 RESID 139 (F): H 9.955 9.955 9.571 0.384 RESID 140 (V): N 119.420 119.420 120.093 -0.673 RESID 140 (V): HA 3.678 3.678 4.259 -0.581 RESID 140 (V): C 173.023 173.023 175.522 -2.499 RESID 140 (V): CA 62.117 62.117 64.037 -1.921 RESID 140 (V): CB 32.536 32.536 32.470 0.066 RESID 140 (V): H 9.178 9.178 9.014 0.164 RESID 141 (G): N 105.680 105.680 104.922 0.758 RESID 141 (G): C 171.284 171.284 172.933 -1.649 RESID 141 (G): CA 44.721 44.721 43.598 1.123 RESID 141 (G): H 6.837 6.837 7.554 -0.717 RESID 142 (L): N 118.516 118.516 120.574 -2.058 RESID 142 (L): HA 3.047 3.047 3.798 -0.751 RESID 142 (L): C 173.725 173.725 175.038 -1.313 RESID 142 (L): CA 55.704 55.704 55.376 0.328 RESID 142 (L): CB 38.739 38.739 41.540 -2.801 RESID 142 (L): H 7.423 7.423 8.034 -0.611 RESID 143 (A): N 128.382 128.382 129.268 -0.886 RESID 143 (A): HA 4.474 4.474 4.559 -0.085 RESID 143 (A): C 175.685 175.685 176.187 -0.502 RESID 143 (A): CA 49.631 49.631 50.332 -0.701 RESID 143 (A): CB 19.847 19.847 19.196 0.651 RESID 143 (A): H 5.414 5.414 7.666 -2.252 RESID 144 (I): N 126.754 126.754 120.134 6.620 RESID 144 (I): HA 4.315 4.315 4.472 -0.157 RESID 144 (I): C 173.725 173.725 174.192 -0.467 RESID 144 (I): CA 56.721 56.721 61.011 -4.290 RESID 144 (I): CB 37.630 37.630 39.067 -1.437 RESID 144 (I): H 8.849 8.849 7.927 0.922 RESID 145 (D): N 125.518 125.518 125.487 0.031 RESID 145 (D): HA 5.796 5.796 4.853 0.943 RESID 145 (D): C 176.830 176.830 174.466 2.364 RESID 145 (D): CA 52.553 52.553 54.094 -1.541 RESID 145 (D): CB 43.502 43.502 43.994 -0.492 RESID 145 (D): H 8.088 8.088 8.617 -0.529 RESID 146 (E): N 125.475 125.475 124.194 1.281 RESID 146 (E): HA 4.663 4.663 4.522 0.141 RESID 146 (E): C 177.132 177.132 175.729 1.403 RESID 146 (E): CA 56.273 56.273 55.983 0.289 RESID 146 (E): CB 32.250 32.250 32.107 0.143 RESID 146 (E): H 8.390 8.390 8.961 -0.571 RESID 147 (D): N 120.137 120.137 128.982 -8.845 RESID 147 (D): HA 4.567 4.567 4.353 0.214 RESID 147 (D): C 178.126 178.126 176.157 1.969 RESID 147 (D): CA 58.001 58.001 55.204 2.797 RESID 147 (D): CB 43.250 43.250 40.344 2.906 RESID 147 (D): H 8.599 8.599 9.001 -0.402 RESID 148 (R): N 115.655 115.655 113.537 2.118 RESID 148 (R): HA 4.698 4.698 3.952 0.746 RESID 148 (R): C 177.704 177.704 174.741 2.963 RESID 148 (R): CA 52.960 52.960 57.918 -4.958 RESID 148 (R): CB 30.814 30.814 28.232 2.582 RESID 148 (R): H 9.762 9.762 8.549 1.213 RESID 149 (Q): N 116.313 116.313 115.825 0.488 RESID 149 (Q): HA 5.299 5.299 4.880 0.419 RESID 149 (Q): C 175.142 175.142 173.449 1.693 RESID 149 (Q): CA 53.401 53.401 52.203 1.198 RESID 149 (Q): CB 30.841 30.841 32.892 -2.051 RESID 149 (Q): H 7.622 7.622 7.363 0.259 RESID 150 (P): HA 4.681 4.681 4.431 0.250 RESID 150 (P): C 179.483 179.483 175.428 4.055 RESID 150 (P): CA 65.326 65.326 63.034 2.292 RESID 150 (P): CB 30.652 30.652 31.311 -0.659 RESID 151 (E): N 122.981 122.981 122.806 0.175 RESID 151 (E): HA 4.401 4.401 4.459 -0.058 RESID 151 (E): C 177.041 177.041 175.556 1.485 RESID 151 (E): CA 58.398 58.398 55.100 3.298 RESID 151 (E): CB 27.582 27.582 32.346 -4.764 RESID 151 (E): H 10.520 10.520 7.810 2.710 RESID 152 (L): N 120.119 120.119 117.284 2.835 RESID 152 (L): HA 4.691 4.691 3.938 0.753 RESID 152 (L): C 177.222 177.222 177.338 -0.116 RESID 152 (L): CA 54.309 54.309 55.067 -0.758 RESID 152 (L): CB 41.935 41.935 40.327 1.608 RESID 152 (L): H 7.589 7.589 8.725 -1.136 RESID 153 (T): N 119.637 119.637 115.081 4.556 RESID 153 (T): HA 3.592 3.592 3.987 -0.395 RESID 153 (T): C 174.178 174.178 175.968 -1.790 RESID 153 (T): CA 67.960 67.960 65.938 2.022 RESID 153 (T): CB 69.023 69.023 68.925 0.098 RESID 153 (T): H 7.469 7.469 8.162 -0.693 RESID 154 (A): N 123.665 123.665 124.175 -0.510 RESID 154 (A): HA 3.888 3.888 4.140 -0.252 RESID 154 (A): C 180.417 180.417 179.687 0.730 RESID 154 (A): CA 56.538 56.538 55.157 1.381 RESID 154 (A): CB 17.222 17.222 17.948 -0.726 RESID 154 (A): H 9.077 9.077 8.380 0.697 RESID 155 (E): N 119.661 119.661 117.867 1.794 RESID 155 (E): HA 4.252 4.252 4.023 0.229 RESID 155 (E): C 178.518 178.518 179.543 -1.025 RESID 155 (E): CA 58.818 58.818 59.864 -1.046 RESID 155 (E): CB 29.707 29.707 29.252 0.455 RESID 155 (E): H 8.647 8.647 8.857 -0.210 RESID 156 (R): N 120.739 120.739 119.326 1.413 RESID 156 (R): HA 4.218 4.218 4.341 -0.123 RESID 156 (R): C 177.252 177.252 178.893 -1.641 RESID 156 (R): CA 60.469 60.469 59.231 1.238 RESID 156 (R): CB 31.023 31.023 30.409 0.614 RESID 156 (R): H 8.129 8.129 7.575 0.554 RESID 157 (V): N 117.372 117.372 116.991 0.381 RESID 157 (V): HA 3.319 3.319 3.682 -0.363 RESID 157 (V): C 177.192 177.192 177.569 -0.377 RESID 157 (V): CA 67.400 67.400 66.035 1.365 RESID 157 (V): CB 31.832 31.832 31.187 0.645 RESID 157 (V): H 8.578 8.578 8.360 0.218 RESID 158 (E): N 118.631 118.631 122.620 -3.989 RESID 158 (E): HA 4.197 4.197 4.208 -0.011 RESID 158 (E): C 179.995 179.995 179.139 0.856 RESID 158 (E): CA 59.738 59.738 59.917 -0.180 RESID 158 (E): CB 29.177 29.177 29.474 -0.297 RESID 158 (E): H 8.046 8.046 8.507 -0.461 RESID 159 (K): N 118.860 118.860 119.969 -1.109 RESID 159 (K): HA 4.186 4.186 4.050 0.136 RESID 159 (K): C 179.844 179.844 178.974 0.870 RESID 159 (K): CA 59.995 59.995 59.564 0.431 RESID 159 (K): CB 33.692 33.692 32.522 1.170 RESID 159 (K): H 8.522 8.522 8.030 0.492 RESID 160 (W): N 125.100 125.100 121.710 3.390 RESID 160 (W): HA 4.370 4.370 4.453 -0.083 RESID 160 (W): C 178.006 178.006 178.060 -0.054 RESID 160 (W): CA 62.814 62.814 61.952 0.862 RESID 160 (W): CB 28.792 28.792 29.394 -0.602 RESID 160 (W): H 9.076 9.076 8.464 0.612 RESID 161 (V): N 118.402 118.402 119.327 -0.925 RESID 161 (V): HA 3.370 3.370 3.111 0.259 RESID 161 (V): C 179.392 179.392 178.105 1.287 RESID 161 (V): CA 67.004 67.004 66.842 0.162 RESID 161 (V): CB 30.350 30.350 31.528 -1.178 RESID 161 (V): H 9.024 9.024 8.502 0.522 RESID 162 (K): N 123.209 123.209 119.788 3.421 RESID 162 (K): HA 4.002 4.002 3.875 0.127 RESID 162 (K): C 178.759 178.759 179.029 -0.270 RESID 162 (K): CA 60.372 60.372 59.938 0.434 RESID 162 (K): CB 32.364 32.364 32.183 0.181 RESID 162 (K): H 7.820 7.820 8.237 -0.417 RESID 163 (Q): N 121.722 121.722 118.020 3.702 RESID 163 (Q): HA 4.190 4.190 4.017 0.173 RESID 163 (Q): C 179.935 179.935 178.881 1.054 RESID 163 (Q): CA 59.726 59.726 58.450 1.276 RESID 163 (Q): CB 29.022 29.022 28.604 0.418 RESID 163 (Q): H 8.126 8.126 7.907 0.219 RESID 164 (I): N 114.390 114.390 116.567 -2.177 RESID 164 (I): HA 3.990 3.990 3.686 0.304 RESID 164 (I): C 178.156 178.156 177.499 0.657 RESID 164 (I): CA 65.176 65.176 64.147 1.029 RESID 164 (I): CB 37.678 37.678 37.035 0.643 RESID 164 (I): H 9.110 9.110 8.080 1.030 RESID 165 (S): N 119.660 119.660 116.504 3.156 RESID 165 (S): HA 3.976 3.976 4.011 -0.035 RESID 165 (S): C 176.438 176.438 175.969 0.469 RESID 165 (S): CA 63.180 63.180 62.677 0.503 RESID 165 (S): CB 62.383 62.383 62.616 -0.233 RESID 165 (S): H 8.278 8.278 8.459 -0.181 RESID 166 (E): N 122.290 122.290 118.291 3.999 RESID 166 (E): HA 4.210 4.210 4.211 -0.001 RESID 166 (E): C 179.965 179.965 176.996 2.969 RESID 166 (E): CA 59.195 59.195 57.514 1.681 RESID 166 (E): CB 29.244 29.244 29.226 0.018 RESID 166 (E): H 7.345 7.345 7.686 -0.341 RESID 167 (E): N 120.787 120.787 118.790 1.997 RESID 167 (E): HA 3.939 3.939 4.055 -0.116 RESID 167 (E): C 178.518 178.518 177.742 0.776 RESID 167 (E): CA 60.000 60.000 58.147 1.853 RESID 167 (E): CB 30.800 30.800 30.382 0.418 RESID 167 (E): H 8.413 8.413 7.560 0.853 RESID 168 (L): N 115.420 115.420 116.581 -1.161 RESID 168 (L): HA 4.137 4.137 4.286 -0.149 RESID 168 (L): C 175.896 175.896 177.247 -1.351 RESID 168 (L): CA 54.780 54.780 55.550 -0.770 RESID 168 (L): CB 43.300 43.300 42.398 0.902 RESID 168 (L): H 8.553 8.553 8.183 0.370 RESID 169 (H): N 113.347 113.347 112.235 1.112 RESID 169 (H): HA 4.351 4.351 4.310 0.041 RESID 169 (H): C 175.835 175.835 175.080 0.755 RESID 169 (H): CA 56.273 56.273 57.254 -0.981 RESID 169 (H): CB 25.722 25.722 26.747 -1.025 RESID 169 (H): H 7.550 7.550 7.662 -0.112 RESID 170 (L): N 117.250 117.250 117.553 -0.303 RESID 170 (L): HA 4.003 4.003 4.236 -0.233 RESID 170 (L): C 178.096 178.096 177.839 0.257 RESID 170 (L): CA 57.968 57.968 56.310 1.658 RESID 170 (L): CB 41.858 41.858 42.033 -0.175 RESID 170 (L): H 8.069 8.069 7.932 0.137 RESID 171 (D): N 117.300 117.300 120.718 -3.418 RESID 171 (D): HA 4.335 4.335 4.265 0.070 RESID 171 (D): C 177.915 177.915 177.557 0.358 RESID 171 (D): CA 56.690 56.690 58.202 -1.512 RESID 171 (D): CB 40.060 40.060 40.678 -0.618 RESID 171 (D): H 8.732 8.732 8.098 0.634 RESID 172 (E): N 119.203 119.203 117.525 1.678 RESID 172 (E): HA 4.227 4.227 4.203 0.024 RESID 172 (E): C 178.277 178.277 177.404 0.873 RESID 172 (E): CA 58.132 58.132 58.390 -0.258 RESID 172 (E): CB 30.000 30.000 29.132 0.868 RESID 172 (E): H 7.804 7.804 8.620 -0.816 RESID 173 (I): N 119.519 119.519 118.623 0.896 RESID 173 (I): HA 4.053 4.053 4.023 0.030 RESID 173 (I): C 178.006 178.006 178.294 -0.288 RESID 173 (I): CA 63.600 63.600 63.404 0.196 RESID 173 (I): CB 39.000 39.000 38.941 0.060 RESID 173 (I): H 7.787 7.787 7.584 0.203 RESID 174 (L): N 121.260 121.260 119.647 1.613 RESID 174 (L): HA 4.286 4.286 4.317 -0.032 RESID 174 (L): C 177.704 177.704 177.891 -0.187 RESID 174 (L): CA 56.273 56.273 57.664 -1.391 RESID 174 (L): CB 42.459 42.459 41.883 0.576 RESID 174 (L): H 8.241 8.241 8.455 -0.214 RESID 175 (N): N 118.280 118.280 116.851 1.429 RESID 175 (N): HA 4.829 4.829 4.697 0.132 RESID 175 (N): C 173.846 173.846 175.932 -2.086 RESID 175 (N): CA 53.222 53.222 52.813 0.409 RESID 175 (N): CB 39.271 39.271 38.981 0.290 RESID 175 (N): H 7.883 7.883 8.472 -0.589 N HA C CA CB H RESID 3 (I): 3.092 -0.103 0.018 1.587 0.176 0.316 RESID 4 (T): -2.920 0.026 -0.946 0.446 -0.593 0.074 RESID 5 (G): 3.408 ----- -1.330 0.325 ----- -0.370 RESID 6 (I): 0.132 0.425 0.625 -1.120 -1.056 -0.259 RESID 7 (F): 1.041 0.022 -0.204 -0.416 -0.473 0.021 RESID 8 (F): -0.432 0.841 -3.099 -0.443 1.525 -0.324 RESID 9 (G): -0.261 ----- -0.166 1.174 ----- -0.233 RESID 10 (S): 1.026 0.073 0.514 0.695 -0.703 0.496 RESID 11 (D): -15.629 0.303 2.301 0.201 -1.433 2.257 RESID 12 (T): -0.951 0.428 -0.537 -2.402 -0.709 0.944 RESID 13 (G): 1.943 ----- 1.829 1.423 ----- -0.463 RESID 14 (N): 9.761 0.164 2.157 1.637 -1.538 2.746 RESID 15 (T): 10.122 0.423 1.090 2.084 0.168 2.966 RESID 16 (E): -1.273 -0.158 -1.228 -0.223 -0.608 -1.019 RESID 17 (N): -0.093 -0.116 0.580 0.591 -0.266 0.167 RESID 18 (I): -0.651 0.075 -0.053 -0.809 -1.833 0.868 RESID 19 (A): 1.000 -0.135 -0.733 0.224 0.785 -0.037 RESID 20 (K): -2.576 -0.191 0.659 0.401 -0.282 -0.290 RESID 21 (M): 5.128 -0.119 0.555 0.676 1.709 0.185 RESID 22 (I): 1.046 -0.283 0.018 0.170 -0.002 0.224 RESID 23 (Q): -0.450 -0.387 -1.384 0.374 -0.818 -0.322 RESID 24 (K): 1.426 -0.112 -0.977 0.469 0.449 -0.394 RESID 25 (Q): 0.052 -0.093 0.153 0.117 0.068 0.098 RESID 26 (L): 2.414 -0.064 -0.076 0.890 0.467 0.436 RESID 27 (G): 3.229 ----- 0.757 -0.413 ----- 0.191 RESID 28 (K): 2.346 0.061 -0.432 0.870 -0.124 0.224 RESID 29 (D): 0.150 0.026 -1.385 -1.016 -0.901 0.564 RESID 30 (V): 2.609 -0.022 -0.214 0.625 -0.015 -0.073 RESID 31 (A): 3.172 0.354 0.395 -0.257 0.690 -0.181 RESID 32 (D): 2.139 -0.086 0.681 0.860 -1.101 -0.319 RESID 33 (V): -0.846 -0.126 -1.132 0.366 -0.533 0.178 RESID 34 (H): 1.042 -0.255 -0.899 -0.934 -0.365 -0.199 RESID 35 (D): 4.754 -1.575 3.212 -0.466 -1.926 -0.034 RESID 36 (I): -19.916 0.021 -1.741 -3.066 2.229 0.831 RESID 37 (A): -0.810 0.102 -0.260 -1.296 0.691 -0.297 RESID 38 (K): 0.164 0.236 -0.346 -1.570 1.114 -0.200 RESID 39 (S): -1.525 0.406 -2.446 0.133 1.274 -0.725 RESID 40 (S): 3.119 0.115 -0.109 -0.794 1.425 1.256 RESID 41 (K): 0.326 -0.309 -0.294 1.682 1.163 0.278 RESID 42 (E): -2.265 0.037 0.622 1.041 -0.094 0.262 RESID 43 (D): -0.067 0.105 0.516 1.208 0.019 -0.139 RESID 44 (L): 0.434 -0.343 -0.077 2.616 0.130 -0.463 RESID 45 (E): -5.352 -0.282 -1.316 -0.112 0.970 0.104 RESID 46 (A): -2.428 0.037 -0.937 -0.131 0.231 -0.427 RESID 47 (Y): -0.454 0.216 0.340 -1.056 1.838 -0.133 RESID 48 (D): 1.256 0.204 -1.274 -0.546 -0.912 1.219 RESID 49 (I): 0.658 0.173 0.466 -0.078 -0.438 -0.610 RESID 50 (L): 1.262 0.250 -0.668 -1.051 2.388 -0.155 RESID 51 (L): -2.038 0.636 0.320 -0.855 0.858 -0.191 RESID 52 (L): -2.170 0.277 -2.763 -0.752 -1.208 -0.170 RESID 53 (G): -1.016 ----- 2.930 -0.022 ----- 0.085 RESID 54 (I): 3.248 1.087 ----- -1.161 0.815 0.550 RESID 55 (P): ----- 0.691 -1.490 -0.184 -0.143 ----- RESID 56 (T): -1.664 -0.470 -1.795 0.578 -1.770 -1.072 RESID 57 (W): 5.958 -1.969 -2.195 -0.353 1.832 0.124 RESID 58 (Y): -7.003 0.262 -1.238 0.721 -0.076 -2.435 RESID 59 (Y): -3.706 -0.399 1.408 0.750 -1.817 -0.054 RESID 60 (G): 0.746 ----- 0.208 1.142 ----- 0.147 RESID 61 (E): -0.114 -0.059 -0.087 -0.112 -1.083 0.025 RESID 62 (A): -5.010 -0.487 -0.489 0.583 0.722 0.331 RESID 63 (Q): -0.315 -0.277 -0.545 1.563 ----- -2.530 RESID 64 (C): 3.411 0.032 -1.524 -0.663 -0.047 0.102 RESID 65 (D): 0.956 0.013 0.729 0.054 0.695 -1.457 RESID 66 (W): 2.204 0.070 -0.660 1.700 0.376 -0.284 RESID 67 (D): 0.236 -0.350 1.587 0.133 1.559 0.017 RESID 68 (D): -1.714 -0.112 -0.277 0.051 -0.366 -0.117 RESID 69 (F): 1.858 0.061 0.887 -0.408 1.942 0.299 RESID 70 (F): 2.470 0.734 -0.221 -2.774 -0.715 0.163 RESID 71 (P): ----- -0.139 1.739 1.731 -0.206 ----- RESID 72 (T): 1.392 -0.361 0.509 1.961 -1.737 -0.088 RESID 73 (L): 0.861 0.004 0.038 0.097 1.512 0.072 RESID 74 (E): -4.106 -0.335 -0.474 -0.681 1.131 -0.359 RESID 75 (E): -1.198 -0.114 1.017 0.710 -0.296 -0.388 RESID 76 (I): 2.256 -0.280 -0.731 -0.017 0.074 0.102 RESID 77 (D): 1.034 0.282 1.457 -1.117 -0.292 -0.015 RESID 78 (F): -0.062 -0.433 -0.288 1.724 0.189 0.007 RESID 79 (N): 0.852 -0.005 0.383 1.195 0.659 0.388 RESID 80 (G): 1.345 ----- -0.464 0.133 ----- 0.161 RESID 81 (K): -2.004 0.592 -0.188 -0.452 0.928 0.470 RESID 82 (L): 1.592 0.284 -0.540 -1.004 1.171 -0.327 RESID 83 (V): -1.950 0.427 -0.866 -1.413 0.868 -0.245 RESID 84 (A): 0.078 -0.337 -0.473 0.568 1.019 -0.145 RESID 85 (L): 3.256 -0.002 -1.511 -0.103 0.772 2.043 RESID 86 (F): -2.036 -0.122 -0.270 -0.698 0.898 0.708 RESID 87 (G): -1.010 ----- -1.653 0.617 ----- 0.170 RESID 88 (C): -3.455 0.547 0.780 0.265 -0.625 -2.971 RESID 89 (G): 1.385 ----- 1.917 1.409 ----- 0.407 RESID 90 (D): 4.951 0.794 0.781 -0.348 -0.146 0.482 RESID 91 (Q): 1.505 -0.886 -1.695 1.490 0.704 1.364 RESID 92 (E): -4.616 0.600 0.070 -2.180 1.248 0.160 RESID 93 (D): 3.343 -0.298 -1.404 -0.000 -0.828 -0.666 RESID 94 (Y): -3.312 -0.199 -0.371 0.390 0.908 -0.978 RESID 95 (A): -0.742 -0.106 1.805 1.271 1.370 -0.788 RESID 96 (E): 1.402 -0.407 -1.323 0.923 -0.617 0.762 RESID 97 (Y): 4.147 0.575 4.980 0.158 2.189 0.174 RESID 98 (F): 1.134 0.628 -0.850 -0.636 -0.637 -0.040 RESID 99 (C): -3.055 -0.032 -0.370 2.898 -1.302 0.020 RESID 100 (D): -5.194 -0.331 1.798 0.561 0.776 -0.862 RESID 101 (A): -2.727 -0.086 -0.832 0.382 0.240 1.049 RESID 102 (L): -4.210 -0.272 0.569 0.316 1.228 -0.750 RESID 103 (G): -0.648 ----- -0.232 -0.645 ----- -0.893 RESID 104 (T): -0.057 -0.060 -0.181 -0.583 -0.577 -0.042 RESID 105 (I): -2.720 -0.169 -0.030 0.936 -0.036 0.322 RESID 106 (R): 5.984 -0.328 -1.575 1.742 -2.240 -0.863 RESID 107 (D): 0.147 -0.097 0.053 -0.172 -1.182 0.081 RESID 108 (I): -0.078 -0.092 0.809 0.548 0.253 -0.258 RESID 109 (I): -5.795 0.466 0.258 0.323 0.219 -0.474 RESID 110 (E): 4.337 0.117 0.437 1.955 -0.425 0.927 RESID 111 (P): ----- 0.276 -0.841 0.541 -0.311 ----- RESID 112 (R): -2.298 0.235 -0.698 0.052 0.216 -1.051 RESID 113 (G): 1.390 ----- 0.493 0.777 ----- -0.260 RESID 114 (A): -1.831 -0.634 -0.407 1.037 -0.084 -0.487 RESID 115 (T): 2.124 -0.215 -0.537 1.012 -0.412 -0.911 RESID 116 (I): 1.566 0.245 0.949 1.106 0.083 0.108 RESID 117 (V): 2.403 -0.190 -0.447 -0.659 -2.765 0.057 RESID 118 (G): 0.332 ----- 1.250 2.369 ----- 0.218 RESID 119 (H): 1.434 -0.168 1.727 0.062 -1.842 0.835 RESID 120 (W): 2.023 1.152 -0.695 -0.554 2.053 -0.563 RESID 121 (P): ----- -0.187 -0.586 0.560 -0.379 ----- RESID 122 (T): -2.419 0.002 0.608 -0.583 -0.467 -0.796 RESID 123 (A): 3.096 0.310 1.394 1.294 1.314 -0.840 RESID 124 (G): 5.850 ----- -0.394 0.633 ----- 1.257 RESID 125 (Y): -3.293 0.695 -0.282 -2.597 1.368 -0.231 RESID 126 (H): -4.817 0.780 -1.616 -1.778 -1.490 1.505 RESID 127 (F): 0.262 0.568 -3.779 -1.682 -0.437 0.784 RESID 128 (E): 0.825 0.174 -0.578 -1.155 1.311 -0.170 RESID 129 (A): 4.290 0.006 -1.119 0.653 0.604 1.033 RESID 130 (S): -2.601 0.184 2.418 -0.265 1.559 -0.031 RESID 131 (K): 6.033 -0.014 -1.222 0.068 0.245 0.719 RESID 132 (G): 1.148 ----- -0.333 0.608 ----- 0.980 RESID 133 (L): -1.210 0.657 1.444 -0.001 -1.466 -0.143 RESID 134 (A): -2.204 -0.166 -0.230 -0.176 -1.118 0.365 RESID 135 (D): -1.187 -0.114 0.026 0.059 -2.852 0.811 RESID 136 (D): -6.408 0.132 -0.518 0.919 -0.002 -0.239 RESID 137 (D): -4.266 0.289 1.457 -1.445 0.069 0.010 RESID 138 (H): 4.933 0.181 1.703 2.434 0.843 0.376 RESID 139 (F): 3.280 0.166 0.355 0.101 3.065 0.384 RESID 140 (V): -0.673 -0.581 -2.499 -1.921 0.066 0.164 RESID 141 (G): 0.758 ----- -1.649 1.123 ----- -0.717 RESID 142 (L): -2.058 -0.751 -1.313 0.328 -2.801 -0.611 RESID 143 (A): -0.886 -0.085 -0.502 -0.701 0.651 -2.252 RESID 144 (I): 6.620 -0.157 -0.467 -4.290 -1.437 0.922 RESID 145 (D): 0.031 0.943 2.364 -1.541 -0.492 -0.529 RESID 146 (E): 1.281 0.141 1.403 0.289 0.143 -0.571 RESID 147 (D): -8.845 0.214 1.969 2.797 2.906 -0.402 RESID 148 (R): 2.118 0.746 2.963 -4.958 2.582 1.213 RESID 149 (Q): 0.488 0.419 1.693 1.198 -2.051 0.259 RESID 150 (P): ----- 0.250 4.055 2.292 -0.659 ----- RESID 151 (E): 0.175 -0.058 1.485 3.298 -4.764 2.710 RESID 152 (L): 2.835 0.753 -0.116 -0.758 1.608 -1.136 RESID 153 (T): 4.556 -0.395 -1.790 2.022 0.098 -0.693 RESID 154 (A): -0.510 -0.252 0.730 1.381 -0.726 0.697 RESID 155 (E): 1.794 0.229 -1.025 -1.046 0.455 -0.210 RESID 156 (R): 1.413 -0.123 -1.641 1.238 0.614 0.554 RESID 157 (V): 0.381 -0.363 -0.377 1.365 0.645 0.218 RESID 158 (E): -3.989 -0.011 0.856 -0.180 -0.297 -0.461 RESID 159 (K): -1.109 0.136 0.870 0.431 1.170 0.492 RESID 160 (W): 3.390 -0.083 -0.054 0.862 -0.602 0.612 RESID 161 (V): -0.925 0.259 1.287 0.162 -1.178 0.522 RESID 162 (K): 3.421 0.127 -0.270 0.434 0.181 -0.417 RESID 163 (Q): 3.702 0.173 1.054 1.276 0.418 0.219 RESID 164 (I): -2.177 0.304 0.657 1.029 0.643 1.030 RESID 165 (S): 3.156 -0.035 0.469 0.503 -0.233 -0.181 RESID 166 (E): 3.999 -0.001 2.969 1.681 0.018 -0.341 RESID 167 (E): 1.997 -0.116 0.776 1.853 0.418 0.853 RESID 168 (L): -1.161 -0.149 -1.351 -0.770 0.902 0.370 RESID 169 (H): 1.112 0.041 0.755 -0.981 -1.025 -0.112 RESID 170 (L): -0.303 -0.233 0.257 1.658 -0.175 0.137 RESID 171 (D): -3.418 0.070 0.358 -1.512 -0.618 0.634 RESID 172 (E): 1.678 0.024 0.873 -0.258 0.868 -0.816 RESID 173 (I): 0.896 0.030 -0.288 0.196 0.060 0.203 RESID 174 (L): 1.613 -0.032 -0.187 -1.391 0.576 -0.214 RESID 175 (N): 1.429 0.132 -2.086 0.409 0.290 -0.589 DATA CS_STAT_INFO N RMS: 3.531 ppm Count: 168 Average Difference: -0.172 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 189 Average Difference: -0.058 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 1.325 ppm Count: 173 Average Difference: 0.004 +/- 1.329 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 174 Average Difference: -0.181 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 158 Average Difference: -0.052 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.808 ppm Count: 168 Average Difference: -0.040 +/- 0.809 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.735 -0.483 RESID 2 (A): C 174.479 174.479 177.931 -3.452 RESID 2 (A): CA 53.468 53.468 52.023 1.445 RESID 2 (A): CB 19.167 19.167 20.004 -0.837 RESID 3 (I): N 116.571 116.571 115.871 0.700 RESID 3 (I): HA 4.545 4.545 4.400 0.145 RESID 3 (I): C 175.806 175.806 175.961 -0.155 RESID 3 (I): CA 63.195 63.195 62.427 0.768 RESID 3 (I): CB 39.410 39.410 38.694 0.716 RESID 3 (I): H 8.456 8.456 8.238 0.218 RESID 4 (T): N 115.734 115.734 118.143 -2.409 RESID 4 (T): HA 5.124 5.124 5.074 0.050 RESID 4 (T): C 172.410 172.410 173.412 -1.002 RESID 4 (T): CA 61.724 61.724 61.392 0.332 RESID 4 (T): CB 70.059 70.059 70.296 -0.237 RESID 4 (T): H 8.244 8.244 8.202 0.042 RESID 5 (G): N 116.016 116.016 113.404 2.612 RESID 5 (G): C 171.077 171.077 172.640 -1.563 RESID 5 (G): CA 43.509 43.509 43.156 0.353 RESID 5 (G): H 8.554 8.554 8.804 -0.250 RESID 6 (I): N 126.504 126.504 127.338 -0.834 RESID 6 (I): HA 5.451 5.451 4.760 0.691 RESID 6 (I): C 175.245 175.245 174.814 0.431 RESID 6 (I): CA 59.918 59.918 60.956 -1.038 RESID 6 (I): CB 38.208 38.208 37.820 0.388 RESID 6 (I): H 8.719 8.719 9.019 -0.300 RESID 7 (F): N 127.559 127.559 127.268 0.291 RESID 7 (F): HA 5.613 5.613 5.680 -0.067 RESID 7 (F): C 174.634 174.634 175.689 -1.055 RESID 7 (F): CA 55.663 55.663 57.025 -1.362 RESID 7 (F): CB 41.688 41.688 40.731 0.957 RESID 7 (F): H 9.609 9.609 9.477 0.132 RESID 8 (F): N 120.006 120.006 119.617 0.389 RESID 8 (F): HA 6.224 6.224 5.975 0.249 RESID 8 (F): C 171.212 171.212 173.848 -2.636 RESID 8 (F): CA 54.679 54.679 55.382 -0.702 RESID 8 (F): CB 43.521 43.521 42.972 0.548 RESID 8 (F): H 8.545 8.545 8.882 -0.337 RESID 9 (G): N 109.650 109.650 107.332 2.318 RESID 9 (G): C 172.512 172.512 172.620 -0.108 RESID 9 (G): CA 44.318 44.318 44.163 0.155 RESID 9 (G): H 7.701 7.701 8.762 -1.061 RESID 10 (S): N 115.953 115.953 115.887 0.066 RESID 10 (S): HA 5.001 5.001 4.837 0.164 RESID 10 (S): C 173.439 173.439 172.909 0.530 RESID 10 (S): CA 58.308 58.308 58.372 -0.064 RESID 10 (S): CB 66.423 66.423 66.818 -0.395 RESID 10 (S): H 8.634 8.634 8.650 -0.016 RESID 11 (D): N 104.000 104.000 123.190 -19.190 RESID 11 (D): HA 4.974 4.974 4.582 0.392 RESID 11 (D): C 179.108 179.108 177.131 1.977 RESID 11 (D): CA 55.549 55.549 55.763 -0.214 RESID 11 (D): CB 40.100 40.100 40.771 -0.671 RESID 11 (D): H 11.201 11.201 8.638 2.563 RESID 12 (T): N 112.000 112.000 111.169 0.831 RESID 12 (T): HA 4.804 4.804 4.469 0.335 RESID 12 (T): C 175.080 175.080 175.224 -0.144 RESID 12 (T): CA 60.237 60.237 62.010 -1.773 RESID 12 (T): CB 68.567 68.567 69.472 -0.905 RESID 12 (T): H 9.311 9.311 8.159 1.152 RESID 13 (G): N 112.221 112.221 110.939 1.282 RESID 13 (G): C 176.690 176.690 174.771 1.919 RESID 13 (G): CA 46.300 46.300 45.189 1.111 RESID 13 (G): H 8.000 8.000 8.362 -0.362 RESID 14 (N): N 128.520 128.520 118.811 9.709 RESID 14 (N): HA 4.626 4.626 4.542 0.084 RESID 14 (N): C 178.888 178.888 176.913 1.975 RESID 14 (N): CA 57.064 57.064 56.041 1.023 RESID 14 (N): CB 36.834 36.834 38.742 -1.907 RESID 14 (N): H 11.112 11.112 8.325 2.787 RESID 15 (T): N 122.550 122.550 117.344 5.206 RESID 15 (T): HA 4.369 4.369 4.145 0.224 RESID 15 (T): C 176.786 176.786 176.115 0.671 RESID 15 (T): CA 67.325 67.325 66.260 1.065 RESID 15 (T): CB 67.961 67.961 68.497 -0.536 RESID 15 (T): H 11.327 11.327 7.803 3.524 RESID 16 (E): N 120.578 120.578 122.285 -1.707 RESID 16 (E): HA 2.287 2.287 3.209 -0.922 RESID 16 (E): C 176.642 176.642 178.177 -1.535 RESID 16 (E): CA 59.069 59.069 59.200 -0.132 RESID 16 (E): CB 28.377 28.377 29.113 -0.735 RESID 16 (E): H 6.590 6.590 7.966 -1.376 RESID 17 (N): N 118.000 118.000 118.094 -0.094 RESID 17 (N): HA 4.310 4.310 4.435 -0.125 RESID 17 (N): C 178.255 178.255 177.776 0.479 RESID 17 (N): CA 56.301 56.301 55.917 0.384 RESID 17 (N): CB 37.638 37.638 38.035 -0.397 RESID 17 (N): H 7.705 7.705 7.649 0.056 RESID 18 (I): N 119.430 119.430 120.054 -0.624 RESID 18 (I): HA 3.652 3.652 3.660 -0.008 RESID 18 (I): C 177.564 177.564 177.658 -0.094 RESID 18 (I): CA 62.500 62.500 63.181 -0.681 RESID 18 (I): CB 34.551 34.551 36.488 -1.937 RESID 18 (I): H 8.141 8.141 7.419 0.722 RESID 19 (A): N 123.208 123.208 122.547 0.661 RESID 19 (A): HA 3.669 3.669 3.754 -0.085 RESID 19 (A): C 178.888 178.888 179.630 -0.742 RESID 19 (A): CA 55.655 55.655 55.526 0.129 RESID 19 (A): CB 18.815 18.815 18.123 0.692 RESID 19 (A): H 8.304 8.304 8.342 -0.038 RESID 20 (K): N 116.460 116.460 118.799 -2.339 RESID 20 (K): HA 3.816 3.816 3.998 -0.182 RESID 20 (K): C 179.666 179.666 179.049 0.617 RESID 20 (K): CA 59.822 59.822 59.408 0.414 RESID 20 (K): CB 32.098 32.098 32.398 -0.300 RESID 20 (K): H 7.722 7.722 8.108 -0.386 RESID 21 (M): N 123.880 123.880 118.472 5.408 RESID 21 (M): HA 3.946 3.946 4.115 -0.169 RESID 21 (M): C 179.435 179.435 178.870 0.565 RESID 21 (M): CA 59.662 59.662 58.829 0.833 RESID 21 (M): CB 34.262 34.262 32.590 1.672 RESID 21 (M): H 8.336 8.336 8.035 0.301 RESID 22 (I): N 122.065 122.065 121.253 0.812 RESID 22 (I): HA 3.245 3.245 3.574 -0.329 RESID 22 (I): C 177.592 177.592 177.570 0.022 RESID 22 (I): CA 65.724 65.724 65.477 0.247 RESID 22 (I): CB 37.677 37.677 37.690 -0.013 RESID 22 (I): H 8.500 8.500 8.059 0.441 RESID 23 (Q): N 119.264 119.264 119.651 -0.387 RESID 23 (Q): HA 3.444 3.444 3.831 -0.387 RESID 23 (Q): C 177.017 177.017 178.011 -0.994 RESID 23 (Q): CA 59.691 59.691 59.281 0.410 RESID 23 (Q): CB 27.848 27.848 28.671 -0.823 RESID 23 (Q): H 7.985 7.985 8.193 -0.208 RESID 24 (K): N 118.970 118.970 118.495 0.475 RESID 24 (K): HA 3.920 3.920 3.986 -0.066 RESID 24 (K): C 178.427 178.427 179.135 -0.708 RESID 24 (K): CA 59.160 59.160 59.199 -0.039 RESID 24 (K): CB 32.364 32.364 32.178 0.186 RESID 24 (K): H 7.942 7.942 8.200 -0.258 RESID 25 (Q): N 118.400 118.400 117.637 0.763 RESID 25 (Q): HA 4.003 4.003 4.112 -0.109 RESID 25 (Q): C 178.226 178.226 178.044 0.182 RESID 25 (Q): CA 58.083 58.083 57.977 0.106 RESID 25 (Q): CB 28.910 28.910 28.774 0.136 RESID 25 (Q): H 7.636 7.636 7.559 0.077 RESID 26 (L): N 119.080 119.080 119.182 -0.102 RESID 26 (L): HA 4.019 4.019 4.185 -0.166 RESID 26 (L): C 177.247 177.247 177.690 -0.443 RESID 26 (L): CA 57.069 57.069 56.094 0.975 RESID 26 (L): CB 43.149 43.149 42.784 0.365 RESID 26 (L): H 8.098 8.098 7.462 0.636 RESID 27 (G): N 107.750 107.750 105.752 1.998 RESID 27 (G): C 175.231 175.231 174.366 0.865 RESID 27 (G): CA 44.060 44.060 44.666 -0.606 RESID 27 (G): H 8.050 8.050 8.103 -0.053 RESID 28 (K): N 125.187 125.187 122.551 2.636 RESID 28 (K): HA 4.223 4.223 4.260 -0.037 RESID 28 (K): C 176.372 176.372 177.068 -0.696 RESID 28 (K): CA 58.929 58.929 58.040 0.889 RESID 28 (K): CB 32.098 32.098 32.461 -0.363 RESID 28 (K): H 8.786 8.786 8.554 0.232 RESID 29 (D): N 115.960 115.960 116.563 -0.603 RESID 29 (D): HA 4.575 4.575 4.519 0.056 RESID 29 (D): C 176.437 176.437 177.279 -0.842 RESID 29 (D): CA 55.210 55.210 56.409 -1.199 RESID 29 (D): CB 39.802 39.802 40.893 -1.091 RESID 29 (D): H 8.919 8.919 8.304 0.615 RESID 30 (V): N 120.609 120.609 118.826 1.783 RESID 30 (V): HA 4.056 4.056 4.052 0.004 RESID 30 (V): C 174.656 174.656 174.893 -0.237 RESID 30 (V): CA 63.720 63.720 63.863 -0.143 RESID 30 (V): CB 32.838 32.838 33.045 -0.207 RESID 30 (V): H 7.573 7.573 7.554 0.019 RESID 31 (A): N 123.100 123.100 119.154 3.946 RESID 31 (A): HA 5.531 5.531 5.297 0.234 RESID 31 (A): C 175.174 175.174 174.825 0.349 RESID 31 (A): CA 50.162 50.162 50.227 -0.065 RESID 31 (A): CB 23.331 23.331 22.581 0.750 RESID 31 (A): H 7.951 7.951 8.131 -0.180 RESID 32 (D): N 121.576 121.576 120.139 1.437 RESID 32 (D): HA 4.869 4.869 4.985 -0.116 RESID 32 (D): C 174.771 174.771 174.336 0.435 RESID 32 (D): CA 52.412 52.412 52.242 0.170 RESID 32 (D): CB 43.787 43.787 45.208 -1.421 RESID 32 (D): H 8.175 8.175 8.642 -0.467 RESID 33 (V): N 120.428 120.428 123.647 -3.219 RESID 33 (V): HA 4.657 4.657 4.770 -0.113 RESID 33 (V): C 174.252 174.252 175.078 -0.826 RESID 33 (V): CA 61.303 61.303 61.495 -0.192 RESID 33 (V): CB 33.876 33.876 33.544 0.332 RESID 33 (V): H 8.397 8.397 8.229 0.168 RESID 34 (H): N 125.285 125.285 125.508 -0.223 RESID 34 (H): HA 4.553 4.553 4.816 -0.263 RESID 34 (H): C 171.920 171.920 173.151 -1.231 RESID 34 (H): CA 53.571 53.571 54.700 -1.129 RESID 34 (H): CB 33.420 33.420 33.854 -0.434 RESID 34 (H): H 8.945 8.945 9.161 -0.216 RESID 35 (D): N 124.120 124.120 123.335 0.785 RESID 35 (D): HA 3.297 3.297 3.642 -0.345 RESID 35 (D): C 179.780 179.780 176.671 3.109 RESID 35 (D): CA 51.756 51.756 53.633 -1.877 RESID 35 (D): CB 41.396 41.396 41.239 0.157 RESID 35 (D): H 8.589 8.589 8.642 -0.053 RESID 36 (I): N 106.681 106.681 127.096 -20.415 RESID 36 (I): HA 3.554 3.554 3.565 -0.011 RESID 36 (I): C 175.404 175.404 176.341 -0.937 RESID 36 (I): CA 59.350 59.350 62.355 -3.005 RESID 36 (I): CB 39.271 39.271 37.127 2.144 RESID 36 (I): H 9.705 9.705 7.888 1.817 RESID 37 (A): N 123.095 123.095 122.135 0.960 RESID 37 (A): HA 4.089 4.089 3.961 0.128 RESID 37 (A): C 178.140 178.140 178.109 0.031 RESID 37 (A): CA 53.616 53.616 54.219 -0.603 RESID 37 (A): CB 19.346 19.346 18.656 0.690 RESID 37 (A): H 8.261 8.261 7.605 0.656 RESID 38 (K): N 115.312 115.312 115.810 -0.498 RESID 38 (K): HA 4.611 4.611 4.158 0.453 RESID 38 (K): C 176.498 176.498 177.103 -0.605 RESID 38 (K): CA 54.147 54.147 57.278 -3.131 RESID 38 (K): CB 33.426 33.426 32.105 1.321 RESID 38 (K): H 7.437 7.437 8.126 -0.689 RESID 39 (S): N 115.623 115.623 117.123 -1.500 RESID 39 (S): HA 5.019 5.019 4.385 0.634 RESID 39 (S): C 171.402 171.402 173.942 -2.540 RESID 39 (S): CA 58.929 58.929 59.495 -0.566 RESID 39 (S): CB 65.538 65.538 63.972 1.566 RESID 39 (S): H 7.051 7.051 7.424 -0.373 RESID 40 (S): N 118.860 118.860 115.845 3.015 RESID 40 (S): HA 5.025 5.025 4.830 0.195 RESID 40 (S): C 174.741 174.741 175.211 -0.470 RESID 40 (S): CA 56.003 56.003 57.281 -1.278 RESID 40 (S): CB 67.416 67.416 65.376 2.040 RESID 40 (S): H 9.377 9.377 8.295 1.082 RESID 41 (K): N 122.504 122.504 122.863 -0.359 RESID 41 (K): HA 3.738 3.738 3.948 -0.210 RESID 41 (K): C 177.391 177.391 177.726 -0.335 RESID 41 (K): CA 60.973 60.973 60.138 0.835 RESID 41 (K): CB 33.307 33.307 32.215 1.092 RESID 41 (K): H 9.098 9.098 8.827 0.271 RESID 42 (E): N 115.836 115.836 115.867 -0.031 RESID 42 (E): HA 4.128 4.128 4.159 -0.031 RESID 42 (E): C 178.773 178.773 178.594 0.179 RESID 42 (E): CA 59.992 59.992 58.438 1.554 RESID 42 (E): CB 28.644 28.644 28.971 -0.327 RESID 42 (E): H 8.839 8.839 8.542 0.297 RESID 43 (D): N 119.589 119.589 119.643 -0.054 RESID 43 (D): HA 4.486 4.486 4.516 -0.030 RESID 43 (D): C 177.564 177.564 177.465 0.099 RESID 43 (D): CA 57.601 57.601 56.156 1.445 RESID 43 (D): CB 40.806 40.806 40.957 -0.151 RESID 43 (D): H 7.794 7.794 8.007 -0.213 RESID 44 (L): N 118.745 118.745 119.014 -0.269 RESID 44 (L): HA 3.971 3.971 4.324 -0.353 RESID 44 (L): C 178.600 178.600 178.877 -0.277 RESID 44 (L): CA 59.882 59.882 57.659 2.223 RESID 44 (L): CB 42.724 42.724 42.206 0.518 RESID 44 (L): H 6.854 6.854 7.514 -0.660 RESID 45 (E): N 114.280 114.280 119.591 -5.311 RESID 45 (E): HA 3.627 3.627 3.849 -0.222 RESID 45 (E): C 176.988 176.988 178.685 -1.697 RESID 45 (E): CA 58.676 58.676 59.138 -0.462 RESID 45 (E): CB 30.238 30.238 28.939 1.299 RESID 45 (E): H 7.571 7.571 7.705 -0.134 RESID 46 (A): N 118.860 118.860 121.065 -2.205 RESID 46 (A): HA 4.038 4.038 4.064 -0.026 RESID 46 (A): C 176.901 176.901 177.975 -1.074 RESID 46 (A): CA 53.319 53.319 53.284 0.035 RESID 46 (A): CB 19.081 19.081 18.863 0.218 RESID 46 (A): H 7.026 7.026 7.464 -0.438 RESID 47 (Y): N 115.674 115.674 116.327 -0.653 RESID 47 (Y): HA 4.731 4.731 4.518 0.213 RESID 47 (Y): C 175.807 175.807 175.926 -0.119 RESID 47 (Y): CA 57.607 57.607 59.248 -1.641 RESID 47 (Y): CB 41.662 41.662 39.923 1.739 RESID 47 (Y): H 7.277 7.277 7.495 -0.218 RESID 48 (D): N 121.598 121.598 121.090 0.508 RESID 48 (D): HA 4.908 4.908 4.861 0.047 RESID 48 (D): C 175.030 175.030 175.608 -0.578 RESID 48 (D): CA 55.208 55.208 55.192 0.016 RESID 48 (D): CB 41.646 41.646 42.574 -0.928 RESID 48 (D): H 9.546 9.546 8.564 0.982 RESID 49 (I): N 119.608 119.608 120.366 -0.758 RESID 49 (I): HA 5.294 5.294 5.062 0.232 RESID 49 (I): C 175.059 175.059 174.565 0.494 RESID 49 (I): CA 60.530 60.530 60.490 0.040 RESID 49 (I): CB 40.068 40.068 39.842 0.227 RESID 49 (I): H 7.331 7.331 7.950 -0.619 RESID 50 (L): N 127.901 127.901 127.304 0.597 RESID 50 (L): HA 5.660 5.660 5.386 0.274 RESID 50 (L): C 174.598 174.598 175.343 -0.745 RESID 50 (L): CA 52.819 52.819 53.297 -0.478 RESID 50 (L): CB 48.037 48.037 44.072 3.965 RESID 50 (L): H 9.095 9.095 9.067 0.028 RESID 51 (L): N 123.440 123.440 125.477 -2.037 RESID 51 (L): HA 6.032 6.032 5.413 0.619 RESID 51 (L): C 175.894 175.894 175.479 0.415 RESID 51 (L): CA 53.311 53.311 54.106 -0.795 RESID 51 (L): CB 44.318 44.318 45.002 -0.684 RESID 51 (L): H 9.275 9.275 9.387 -0.112 RESID 52 (L): N 123.320 123.320 124.675 -1.355 RESID 52 (L): HA 5.656 5.656 5.465 0.191 RESID 52 (L): C 173.763 173.763 175.326 -1.563 RESID 52 (L): CA 52.877 52.877 53.503 -0.626 RESID 52 (L): CB 41.486 41.486 44.434 -2.949 RESID 52 (L): H 9.024 9.024 9.150 -0.126 RESID 53 (G): N 110.739 110.739 111.767 -1.028 RESID 53 (G): C 174.530 174.530 171.502 3.028 RESID 53 (G): CA 42.989 42.989 43.088 -0.099 RESID 53 (G): H 9.283 9.283 9.275 0.008 RESID 54 (I): N 126.032 126.032 123.948 2.084 RESID 54 (I): HA 5.206 5.206 4.610 0.596 RESID 54 (I): CA 56.007 56.007 56.883 -0.875 RESID 54 (I): CB 42.990 42.990 41.668 1.322 RESID 54 (I): H 9.136 9.136 8.218 0.918 RESID 55 (P): HA 5.317 5.317 4.985 0.332 RESID 55 (P): C 174.771 174.771 176.347 -1.576 RESID 55 (P): CA 61.748 61.748 61.853 -0.105 RESID 55 (P): CB 33.014 33.014 33.143 -0.129 RESID 56 (T): N 113.710 113.710 117.176 -3.466 RESID 56 (T): HA 4.582 4.582 4.838 -0.256 RESID 56 (T): C 171.719 171.719 174.028 -2.309 RESID 56 (T): CA 62.383 62.383 62.638 -0.255 RESID 56 (T): CB 69.692 69.692 70.474 -0.782 RESID 56 (T): H 6.599 6.599 8.057 -1.458 RESID 57 (W): N 130.050 130.050 125.221 4.829 RESID 57 (W): HA 2.626 2.626 4.585 -1.959 RESID 57 (W): C 172.611 172.611 175.384 -2.773 RESID 57 (W): CA 56.275 56.275 57.369 -1.094 RESID 57 (W): CB 34.754 34.754 32.050 2.704 RESID 57 (W): H 8.865 8.865 8.953 -0.088 RESID 58 (Y): N 112.793 112.793 115.756 -2.963 RESID 58 (Y): HA 4.216 4.216 3.890 0.326 RESID 58 (Y): C 173.619 173.619 174.378 -0.759 RESID 58 (Y): CA 59.200 59.200 60.842 -1.642 RESID 58 (Y): CB 36.200 36.200 37.194 -0.994 RESID 58 (Y): H 5.730 5.730 8.229 -2.499 RESID 59 (Y): N 112.220 112.220 119.384 -7.164 RESID 59 (Y): HA 3.395 3.395 4.188 -0.793 RESID 59 (Y): C 175.865 175.865 174.964 0.901 RESID 59 (Y): CA 59.460 59.460 57.258 2.202 RESID 59 (Y): CB 33.610 33.610 39.070 -5.460 RESID 59 (Y): H 7.661 7.661 7.741 -0.080 RESID 60 (G): N 104.550 104.550 110.823 -6.273 RESID 60 (G): C 174.483 174.483 173.706 0.777 RESID 60 (G): CA 46.178 46.178 45.619 0.559 RESID 60 (G): H 8.142 8.142 8.308 -0.166 RESID 61 (E): N 120.991 120.991 119.116 1.875 RESID 61 (E): HA 4.438 4.438 4.791 -0.353 RESID 61 (E): C 175.548 175.548 175.107 0.441 RESID 61 (E): CA 55.476 55.476 54.048 1.427 RESID 61 (E): CB 30.500 30.500 33.306 -2.806 RESID 61 (E): H 8.307 8.307 7.946 0.361 RESID 62 (A): N 122.750 122.750 125.620 -2.870 RESID 62 (A): HA 4.206 4.206 4.400 -0.194 RESID 62 (A): C 176.671 176.671 177.123 -0.452 RESID 62 (A): CA 51.810 51.810 52.273 -0.463 RESID 62 (A): CB 21.206 21.206 19.830 1.376 RESID 62 (A): H 8.722 8.722 8.659 0.063 RESID 63 (Q): N 120.579 120.579 120.650 -0.071 RESID 63 (Q): HA 3.886 3.886 3.950 -0.064 RESID 63 (Q): C 176.757 176.757 176.913 -0.156 RESID 63 (Q): CA 57.609 57.609 55.634 1.975 RESID 63 (Q): H 6.302 6.302 8.306 -2.004 RESID 64 (C): N 125.487 125.487 125.334 0.153 RESID 64 (C): HA 4.111 4.111 3.947 0.164 RESID 64 (C): C 174.972 174.972 176.074 -1.102 RESID 64 (C): CA 61.489 61.489 62.219 -0.730 RESID 64 (C): CB 27.582 27.582 27.255 0.327 RESID 64 (C): H 9.091 9.091 8.764 0.327 RESID 65 (D): N 120.298 120.298 119.780 0.518 RESID 65 (D): HA 4.399 4.399 4.205 0.194 RESID 65 (D): C 179.000 179.000 177.224 1.776 RESID 65 (D): CA 58.132 58.132 56.915 1.217 RESID 65 (D): CB 41.223 41.223 39.726 1.497 RESID 65 (D): H 7.093 7.093 8.458 -1.365 RESID 66 (W): N 122.608 122.608 118.944 3.664 RESID 66 (W): HA 4.216 4.216 4.341 -0.125 RESID 66 (W): C 176.930 176.930 177.500 -0.570 RESID 66 (W): CA 60.523 60.523 59.254 1.269 RESID 66 (W): CB 29.961 29.961 29.516 0.445 RESID 66 (W): H 7.394 7.394 7.578 -0.184 RESID 67 (D): N 118.860 118.860 119.289 -0.429 RESID 67 (D): HA 3.525 3.525 3.752 -0.227 RESID 67 (D): C 179.579 179.579 177.633 1.946 RESID 67 (D): CA 57.341 57.341 56.954 0.387 RESID 67 (D): CB 42.400 42.400 40.614 1.786 RESID 67 (D): H 8.087 8.087 7.922 0.165 RESID 68 (D): N 116.220 116.220 118.288 -2.068 RESID 68 (D): HA 4.356 4.356 4.419 -0.063 RESID 68 (D): C 176.873 176.873 177.070 -0.197 RESID 68 (D): CA 56.255 56.255 56.166 0.089 RESID 68 (D): CB 40.807 40.807 41.143 -0.336 RESID 68 (D): H 8.056 8.056 7.981 0.075 RESID 69 (F): N 120.493 120.493 118.623 1.870 RESID 69 (F): HA 4.363 4.363 4.366 -0.003 RESID 69 (F): C 177.103 177.103 176.420 0.683 RESID 69 (F): CA 58.929 58.929 59.268 -0.339 RESID 69 (F): CB 41.530 41.530 39.858 1.673 RESID 69 (F): H 7.659 7.659 7.431 0.228 RESID 70 (F): N 122.293 122.293 119.935 2.358 RESID 70 (F): HA 5.018 5.018 4.319 0.699 RESID 70 (F): C 174.396 174.396 174.634 -0.238 RESID 70 (F): CA 59.123 59.123 61.774 -2.651 RESID 70 (F): CB 34.755 34.755 35.449 -0.694 RESID 70 (F): H 8.197 8.197 8.453 -0.256 RESID 71 (P): HA 4.398 4.398 4.517 -0.119 RESID 71 (P): C 179.118 179.118 177.525 1.593 RESID 71 (P): CA 66.367 66.367 64.834 1.533 RESID 71 (P): CB 30.930 30.930 31.185 -0.255 RESID 72 (T): N 114.461 114.461 113.727 0.734 RESID 72 (T): HA 3.816 3.816 4.192 -0.376 RESID 72 (T): C 176.498 176.498 176.300 0.198 RESID 72 (T): CA 65.803 65.803 64.672 1.131 RESID 72 (T): CB 67.203 67.203 68.877 -1.674 RESID 72 (T): H 7.534 7.534 7.626 -0.092 RESID 73 (L): N 124.812 124.812 123.473 1.339 RESID 73 (L): HA 4.090 4.090 4.127 -0.037 RESID 73 (L): C 177.996 177.996 178.238 -0.242 RESID 73 (L): CA 58.151 58.151 58.012 0.139 RESID 73 (L): CB 43.786 43.786 42.297 1.489 RESID 73 (L): H 8.123 8.123 7.925 0.198 RESID 74 (E): N 111.877 111.877 117.430 -5.553 RESID 74 (E): HA 3.825 3.825 4.105 -0.280 RESID 74 (E): C 176.930 176.930 177.920 -0.990 RESID 74 (E): CA 57.675 57.675 58.773 -1.098 RESID 74 (E): CB 30.021 30.021 28.884 1.137 RESID 74 (E): H 7.933 7.933 8.447 -0.514 RESID 75 (E): N 116.571 116.571 118.086 -1.515 RESID 75 (E): HA 4.347 4.347 4.283 0.064 RESID 75 (E): C 177.045 177.045 176.815 0.230 RESID 75 (E): CA 56.026 56.026 56.218 -0.192 RESID 75 (E): CB 30.509 30.509 30.267 0.242 RESID 75 (E): H 7.659 7.659 7.866 -0.207 RESID 76 (I): N 123.080 123.080 121.485 1.595 RESID 76 (I): HA 3.777 3.777 3.918 -0.141 RESID 76 (I): C 174.656 174.656 175.490 -0.834 RESID 76 (I): CA 62.074 62.074 61.844 0.230 RESID 76 (I): CB 39.005 39.005 38.599 0.406 RESID 76 (I): H 7.468 7.468 7.426 0.042 RESID 77 (D): N 126.540 126.540 125.744 0.796 RESID 77 (D): HA 4.813 4.813 4.640 0.173 RESID 77 (D): C 176.614 176.614 175.148 1.466 RESID 77 (D): CA 53.141 53.141 53.937 -0.796 RESID 77 (D): CB 40.865 40.865 42.452 -1.587 RESID 77 (D): H 8.605 8.605 8.755 -0.150 RESID 78 (F): N 124.583 124.583 121.400 3.183 RESID 78 (F): HA 4.160 4.160 4.678 -0.518 RESID 78 (F): C 175.347 175.347 174.994 0.353 RESID 78 (F): CA 59.142 59.142 56.925 2.217 RESID 78 (F): CB 40.168 40.168 40.411 -0.243 RESID 78 (F): H 8.053 8.053 8.133 -0.080 RESID 79 (N): N 121.321 121.321 119.168 2.153 RESID 79 (N): HA 4.517 4.517 4.638 -0.121 RESID 79 (N): C 176.815 176.815 176.822 -0.007 RESID 79 (N): CA 56.452 56.452 53.962 2.490 RESID 79 (N): CB 38.739 38.739 38.276 0.463 RESID 79 (N): H 8.695 8.695 8.551 0.144 RESID 80 (G): N 114.150 114.150 113.040 1.110 RESID 80 (G): C 174.195 174.195 174.916 -0.721 RESID 80 (G): CA 45.646 45.646 45.621 0.025 RESID 80 (G): H 8.646 8.646 8.284 0.362 RESID 81 (K): N 119.318 119.318 120.802 -1.484 RESID 81 (K): HA 5.037 5.037 4.375 0.662 RESID 81 (K): C 176.268 176.268 176.094 0.174 RESID 81 (K): CA 55.996 55.996 56.425 -0.429 RESID 81 (K): CB 33.955 33.955 33.990 -0.035 RESID 81 (K): H 8.295 8.295 7.893 0.402 RESID 82 (L): N 127.000 127.000 123.096 3.904 RESID 82 (L): HA 5.230 5.230 5.061 0.169 RESID 82 (L): C 175.347 175.347 175.937 -0.590 RESID 82 (L): CA 53.804 53.804 54.392 -0.588 RESID 82 (L): CB 44.151 44.151 43.385 0.766 RESID 82 (L): H 8.407 8.407 8.782 -0.375 RESID 83 (V): N 121.665 121.665 121.491 0.174 RESID 83 (V): HA 5.840 5.840 5.426 0.414 RESID 83 (V): C 173.417 173.417 174.180 -0.763 RESID 83 (V): CA 59.202 59.202 60.108 -0.906 RESID 83 (V): CB 36.348 36.348 35.819 0.529 RESID 83 (V): H 8.960 8.960 9.104 -0.144 RESID 84 (A): N 128.017 128.017 127.472 0.545 RESID 84 (A): HA 5.333 5.333 5.458 -0.125 RESID 84 (A): C 175.231 175.231 175.422 -0.191 RESID 84 (A): CA 50.428 50.428 50.017 0.411 RESID 84 (A): CB 24.128 24.128 23.498 0.630 RESID 84 (A): H 9.021 9.021 9.071 -0.050 RESID 85 (L): N 124.220 124.220 120.932 3.288 RESID 85 (L): HA 5.612 5.612 5.534 0.078 RESID 85 (L): C 174.454 174.454 175.795 -1.341 RESID 85 (L): CA 52.973 52.973 53.280 -0.307 RESID 85 (L): CB 45.912 45.912 45.489 0.423 RESID 85 (L): H 11.134 11.134 8.907 2.227 RESID 86 (F): N 114.461 114.461 117.590 -3.129 RESID 86 (F): HA 5.222 5.222 5.241 -0.019 RESID 86 (F): C 173.619 173.619 173.613 0.006 RESID 86 (F): CA 54.678 54.678 55.088 -0.410 RESID 86 (F): CB 42.980 42.980 41.873 1.107 RESID 86 (F): H 8.829 8.829 8.847 -0.018 RESID 87 (G): N 104.437 104.437 106.195 -1.758 RESID 87 (G): C 170.423 170.423 171.485 -1.062 RESID 87 (G): CA 45.930 45.930 45.553 0.377 RESID 87 (G): H 8.496 8.496 8.743 -0.247 RESID 88 (C): N 114.166 114.166 117.127 -2.961 RESID 88 (C): HA 6.003 6.003 4.770 1.233 RESID 88 (C): C 174.425 174.425 173.588 0.837 RESID 88 (C): CA 56.538 56.538 58.314 -1.776 RESID 88 (C): CB 31.301 31.301 31.718 -0.417 RESID 88 (C): H 5.354 5.354 7.894 -2.540 RESID 89 (G): N 109.463 109.463 109.033 0.430 RESID 89 (G): C 173.187 173.187 171.746 1.441 RESID 89 (G): CA 46.443 46.443 44.867 1.576 RESID 89 (G): H 8.404 8.404 8.071 0.333 RESID 90 (D): N 123.090 123.090 119.421 3.669 RESID 90 (D): HA 5.799 5.799 5.328 0.471 RESID 90 (D): C 176.095 176.095 175.973 0.122 RESID 90 (D): CA 52.553 52.553 53.103 -0.550 RESID 90 (D): CB 43.255 43.255 42.531 0.724 RESID 90 (D): H 8.698 8.698 8.399 0.299 RESID 91 (Q): N 123.780 123.780 126.600 -2.820 RESID 91 (Q): HA 3.696 3.696 3.763 -0.067 RESID 91 (Q): C 173.639 173.639 175.825 -2.186 RESID 91 (Q): CA 57.060 57.060 57.446 -0.386 RESID 91 (Q): CB 29.441 29.441 28.557 0.884 RESID 91 (Q): H 9.675 9.675 8.903 0.772 RESID 92 (E): N 118.631 118.631 118.971 -0.340 RESID 92 (E): HA 4.591 4.591 3.674 0.917 RESID 92 (E): C 177.247 177.247 178.570 -1.323 RESID 92 (E): CA 57.336 57.336 57.816 -0.481 RESID 92 (E): CB 30.770 30.770 30.065 0.705 RESID 92 (E): H 8.396 8.396 8.245 0.150 RESID 93 (D): N 120.889 120.889 120.827 0.062 RESID 93 (D): HA 4.282 4.282 4.373 -0.091 RESID 93 (D): C 175.986 175.986 176.422 -0.436 RESID 93 (D): CA 55.425 55.425 55.136 0.289 RESID 93 (D): CB 40.250 40.250 41.554 -1.304 RESID 93 (D): H 7.779 7.779 8.941 -1.162 RESID 94 (Y): N 117.028 117.028 117.362 -0.334 RESID 94 (Y): HA 4.685 4.685 4.800 -0.115 RESID 94 (Y): C 175.519 175.519 175.805 -0.286 RESID 94 (Y): CA 56.379 56.379 56.272 0.107 RESID 94 (Y): CB 36.842 36.842 37.940 -1.098 RESID 94 (Y): H 6.693 6.693 7.548 -0.855 RESID 95 (A): N 121.950 121.950 123.256 -1.306 RESID 95 (A): HA 4.156 4.156 4.165 -0.009 RESID 95 (A): C 179.723 179.723 178.287 1.436 RESID 95 (A): CA 55.923 55.923 54.710 1.213 RESID 95 (A): CB 20.555 20.555 19.004 1.551 RESID 95 (A): H 6.962 6.962 7.563 -0.601 RESID 96 (E): N 115.884 115.884 117.086 -1.202 RESID 96 (E): HA 4.306 4.306 4.204 0.102 RESID 96 (E): C 174.684 174.684 176.533 -1.849 RESID 96 (E): CA 56.985 56.985 57.652 -0.667 RESID 96 (E): CB 29.176 29.176 29.237 -0.061 RESID 96 (E): H 9.327 9.327 8.532 0.795 RESID 97 (Y): N 121.836 121.836 116.223 5.613 RESID 97 (Y): HA 5.409 5.409 4.781 0.628 RESID 97 (Y): C 179.953 179.953 174.535 5.418 RESID 97 (Y): CA 56.442 56.442 56.456 -0.014 RESID 97 (Y): CB 41.292 41.292 38.704 2.588 RESID 97 (Y): H 8.175 8.175 8.125 0.050 RESID 98 (F): N 124.580 124.580 124.381 0.199 RESID 98 (F): HA 5.137 5.137 4.551 0.586 RESID 98 (F): C 174.742 174.742 175.918 -1.176 RESID 98 (F): CA 58.663 58.663 59.919 -1.256 RESID 98 (F): CB 38.655 38.655 39.640 -0.985 RESID 98 (F): H 7.889 7.889 8.068 -0.179 RESID 99 (C): N 120.329 120.329 123.151 -2.822 RESID 99 (C): HA 3.652 3.652 3.593 0.059 RESID 99 (C): C 175.087 175.087 175.294 -0.207 RESID 99 (C): CA 62.876 62.876 60.206 2.670 RESID 99 (C): CB 24.000 24.000 25.199 -1.199 RESID 99 (C): H 8.617 8.617 8.494 0.123 RESID 100 (D): N 116.705 116.705 121.618 -4.913 RESID 100 (D): HA 3.945 3.945 4.229 -0.284 RESID 100 (D): C 178.888 178.888 177.129 1.759 RESID 100 (D): CA 58.128 58.128 57.199 0.929 RESID 100 (D): CB 41.950 41.950 41.306 0.644 RESID 100 (D): H 7.104 7.104 7.890 -0.786 RESID 101 (A): N 118.631 118.631 121.149 -2.518 RESID 101 (A): HA 4.151 4.151 4.173 -0.022 RESID 101 (A): C 178.600 178.600 178.922 -0.322 RESID 101 (A): CA 54.397 54.397 54.369 0.028 RESID 101 (A): CB 18.810 18.810 18.646 0.164 RESID 101 (A): H 8.716 8.716 7.609 1.107 RESID 102 (L): N 115.083 115.083 118.484 -3.401 RESID 102 (L): HA 3.614 3.614 3.852 -0.238 RESID 102 (L): C 179.573 179.573 179.042 0.531 RESID 102 (L): CA 57.844 57.844 57.937 -0.092 RESID 102 (L): CB 42.714 42.714 41.370 1.344 RESID 102 (L): H 7.171 7.171 7.420 -0.249 RESID 103 (G): N 104.501 104.501 105.576 -1.075 RESID 103 (G): C 175.145 175.145 175.311 -0.166 RESID 103 (G): CA 46.708 46.708 47.841 -1.133 RESID 103 (G): H 7.365 7.365 7.978 -0.613 RESID 104 (T): N 118.860 118.860 118.481 0.379 RESID 104 (T): HA 3.737 3.737 3.874 -0.137 RESID 104 (T): C 176.354 176.354 175.945 0.409 RESID 104 (T): CA 65.799 65.799 66.746 -0.947 RESID 104 (T): CB 67.961 67.961 68.420 -0.459 RESID 104 (T): H 7.343 7.343 7.163 0.180 RESID 105 (I): N 118.663 118.663 121.245 -2.582 RESID 105 (I): HA 3.504 3.504 3.495 0.009 RESID 105 (I): C 177.391 177.391 177.154 0.237 RESID 105 (I): CA 65.550 65.550 64.632 0.918 RESID 105 (I): CB 37.750 37.750 37.308 0.442 RESID 105 (I): H 7.589 7.589 7.324 0.265 RESID 106 (R): N 126.041 126.041 120.559 5.482 RESID 106 (R): HA 3.580 3.580 3.736 -0.156 RESID 106 (R): C 176.614 176.614 178.021 -1.407 RESID 106 (R): CA 60.267 60.267 60.121 0.145 RESID 106 (R): CB 27.316 27.316 29.925 -2.609 RESID 106 (R): H 7.307 7.307 7.901 -0.594 RESID 107 (D): N 117.480 117.480 116.761 0.719 RESID 107 (D): HA 4.348 4.348 4.453 -0.105 RESID 107 (D): C 177.189 177.189 177.859 -0.670 RESID 107 (D): CA 56.500 56.500 56.819 -0.319 RESID 107 (D): CB 39.674 39.674 40.731 -1.057 RESID 107 (D): H 8.202 8.202 8.026 0.176 RESID 108 (I): N 117.715 117.715 118.039 -0.324 RESID 108 (I): HA 3.856 3.856 3.970 -0.114 RESID 108 (I): C 178.427 178.427 177.701 0.726 RESID 108 (I): CA 63.977 63.977 63.453 0.525 RESID 108 (I): CB 39.451 39.451 39.011 0.440 RESID 108 (I): H 7.107 7.107 7.454 -0.347 RESID 109 (I): N 111.534 111.534 118.300 -6.766 RESID 109 (I): HA 3.735 3.735 3.556 0.179 RESID 109 (I): C 177.305 177.305 177.226 0.079 RESID 109 (I): CA 64.605 64.605 64.511 0.094 RESID 109 (I): CB 37.411 37.411 37.468 -0.057 RESID 109 (I): H 7.501 7.501 8.246 -0.745 RESID 110 (E): N 127.123 127.123 122.529 4.594 RESID 110 (E): HA 4.298 4.298 4.228 0.070 RESID 110 (E): C 177.391 177.391 177.103 0.288 RESID 110 (E): CA 62.331 62.331 60.389 1.942 RESID 110 (E): CB 27.848 27.848 28.495 -0.647 RESID 110 (E): H 8.867 8.867 8.421 0.446 RESID 111 (P): HA 4.616 4.616 4.345 0.271 RESID 111 (P): C 177.417 177.417 177.879 -0.462 RESID 111 (P): CA 65.235 65.235 64.810 0.425 RESID 111 (P): CB 31.035 31.035 31.205 -0.170 RESID 112 (R): N 114.612 114.612 116.758 -2.146 RESID 112 (R): HA 4.568 4.568 4.451 0.117 RESID 112 (R): C 175.792 175.792 176.744 -0.952 RESID 112 (R): CA 55.741 55.741 55.413 0.328 RESID 112 (R): CB 30.504 30.504 29.794 0.710 RESID 112 (R): H 6.542 6.542 7.577 -1.035 RESID 113 (G): N 106.474 106.474 106.180 0.294 RESID 113 (G): C 174.347 174.347 173.924 0.423 RESID 113 (G): CA 45.640 45.640 45.106 0.534 RESID 113 (G): H 7.845 7.845 8.129 -0.284 RESID 114 (A): N 122.280 122.280 123.952 -1.672 RESID 114 (A): HA 4.279 4.279 4.744 -0.465 RESID 114 (A): C 176.785 176.785 177.584 -0.799 RESID 114 (A): CA 53.391 53.391 52.658 0.733 RESID 114 (A): CB 19.612 19.612 19.350 0.262 RESID 114 (A): H 7.535 7.535 7.942 -0.407 RESID 115 (T): N 120.909 120.909 120.410 0.499 RESID 115 (T): HA 4.478 4.478 4.497 -0.019 RESID 115 (T): C 172.963 172.963 173.512 -0.549 RESID 115 (T): CA 62.825 62.825 62.823 0.002 RESID 115 (T): CB 69.501 69.501 69.117 0.384 RESID 115 (T): H 7.902 7.902 8.797 -0.895 RESID 116 (I): N 129.162 129.162 128.662 0.500 RESID 116 (I): HA 5.297 5.297 5.022 0.275 RESID 116 (I): C 177.056 177.056 176.246 0.810 RESID 116 (I): CA 60.523 60.523 60.429 0.094 RESID 116 (I): CB 38.300 38.300 39.513 -1.213 RESID 116 (I): H 8.784 8.784 8.616 0.168 RESID 117 (V): N 122.981 122.981 121.313 1.668 RESID 117 (V): HA 4.594 4.594 4.775 -0.181 RESID 117 (V): C 175.190 175.190 175.513 -0.323 RESID 117 (V): CA 58.929 58.929 59.724 -0.795 RESID 117 (V): CB 32.364 32.364 34.798 -2.434 RESID 117 (V): H 8.812 8.812 8.739 0.073 RESID 118 (G): N 108.558 108.558 107.309 1.249 RESID 118 (G): C 175.792 175.792 174.976 0.816 RESID 118 (G): CA 47.746 47.746 45.657 2.090 RESID 118 (G): H 9.297 9.297 8.899 0.398 RESID 119 (H): N 118.402 118.402 118.803 -0.401 RESID 119 (H): HA 4.772 4.772 5.015 -0.243 RESID 119 (H): C 175.866 175.866 175.311 0.555 RESID 119 (H): CA 55.602 55.602 57.831 -2.229 RESID 119 (H): CB 28.856 28.856 30.483 -1.627 RESID 119 (H): H 8.901 8.901 8.385 0.516 RESID 120 (W): N 124.300 124.300 124.404 -0.104 RESID 120 (W): HA 6.293 6.293 5.182 1.111 RESID 120 (W): C 173.113 173.113 173.294 -0.181 RESID 120 (W): CA 53.504 53.504 53.750 -0.246 RESID 120 (W): CB 35.286 35.286 33.127 2.159 RESID 120 (W): H 8.455 8.455 8.752 -0.297 RESID 121 (P): HA 4.597 4.597 3.826 0.771 RESID 121 (P): C 176.243 176.243 176.055 0.188 RESID 121 (P): CA 63.450 63.450 62.521 0.929 RESID 121 (P): CB 32.097 32.097 32.098 -0.001 RESID 122 (T): N 110.568 110.568 115.880 -5.312 RESID 122 (T): HA 4.232 4.232 4.454 -0.222 RESID 122 (T): C 176.424 176.424 175.623 0.801 RESID 122 (T): CA 62.079 62.079 62.320 -0.241 RESID 122 (T): CB 68.758 68.758 68.679 0.079 RESID 122 (T): H 7.560 7.560 8.427 -0.867 RESID 123 (A): N 126.038 126.038 122.076 3.962 RESID 123 (A): HA 4.269 4.269 3.894 0.375 RESID 123 (A): C 178.862 178.862 177.949 0.913 RESID 123 (A): CA 53.882 53.882 52.922 0.960 RESID 123 (A): CB 18.284 18.284 16.902 1.382 RESID 123 (A): H 7.144 7.144 8.310 -1.166 RESID 124 (G): N 111.468 111.468 106.211 5.257 RESID 124 (G): C 173.775 173.775 175.419 -1.644 RESID 124 (G): CA 45.381 45.381 45.196 0.185 RESID 124 (G): H 9.058 9.058 8.734 0.324 RESID 125 (Y): N 119.088 119.088 116.516 2.572 RESID 125 (Y): HA 4.942 4.942 4.138 0.804 RESID 125 (Y): C 175.581 175.581 175.077 0.504 RESID 125 (Y): CA 56.762 56.762 59.322 -2.561 RESID 125 (Y): CB 40.550 40.550 35.879 4.671 RESID 125 (Y): H 8.008 8.008 7.963 0.045 RESID 126 (H): N 121.799 121.799 118.456 3.343 RESID 126 (H): HA 5.013 5.013 4.019 0.994 RESID 126 (H): C 171.969 171.969 173.657 -1.688 RESID 126 (H): CA 54.147 54.147 57.084 -2.938 RESID 126 (H): CB 28.387 28.387 28.415 -0.028 RESID 126 (H): H 9.512 9.512 7.766 1.746 RESID 127 (F): N 117.258 117.258 115.435 1.823 RESID 127 (F): HA 4.923 4.923 4.600 0.323 RESID 127 (F): C 172.722 172.722 175.576 -2.854 RESID 127 (F): CA 55.300 55.300 56.419 -1.119 RESID 127 (F): CB 39.754 39.754 41.179 -1.425 RESID 127 (F): H 7.397 7.397 7.740 -0.343 RESID 128 (E): N 120.484 120.484 119.888 0.596 RESID 128 (E): HA 4.363 4.363 4.308 0.055 RESID 128 (E): C 176.033 176.033 176.422 -0.389 RESID 128 (E): CA 57.068 57.068 58.249 -1.181 RESID 128 (E): CB 31.832 31.832 30.629 1.203 RESID 128 (E): H 8.492 8.492 8.990 -0.498 RESID 129 (A): N 123.500 123.500 121.344 2.156 RESID 129 (A): HA 4.698 4.698 4.832 -0.134 RESID 129 (A): C 174.016 174.016 175.210 -1.194 RESID 129 (A): CA 52.454 52.454 52.260 0.194 RESID 129 (A): CB 22.003 22.003 21.663 0.340 RESID 129 (A): H 9.155 9.155 8.372 0.783 RESID 130 (S): N 110.807 110.807 118.000 -7.193 RESID 130 (S): HA 4.942 4.942 4.929 0.013 RESID 130 (S): C 176.665 176.665 175.019 1.646 RESID 130 (S): CA 57.471 57.471 57.992 -0.521 RESID 130 (S): CB 67.205 67.205 63.833 3.373 RESID 130 (S): H 8.101 8.101 8.149 -0.048 RESID 131 (K): N 129.963 129.963 124.860 5.103 RESID 131 (K): HA 4.449 4.449 4.592 -0.143 RESID 131 (K): C 176.533 176.533 177.285 -0.752 RESID 131 (K): CA 56.900 56.900 55.943 0.957 RESID 131 (K): CB 32.629 32.629 33.565 -0.936 RESID 131 (K): H 9.690 9.690 8.861 0.829 RESID 132 (G): N 107.870 107.870 108.433 -0.563 RESID 132 (G): C 173.354 173.354 173.567 -0.213 RESID 132 (G): CA 45.646 45.646 45.191 0.454 RESID 132 (G): H 9.187 9.187 7.858 1.329 RESID 133 (L): N 119.088 119.088 119.795 -0.707 RESID 133 (L): HA 4.643 4.643 4.358 0.285 RESID 133 (L): C 177.748 177.748 176.639 1.109 RESID 133 (L): CA 55.476 55.476 55.777 -0.301 RESID 133 (L): CB 40.504 40.504 42.221 -1.718 RESID 133 (L): H 7.098 7.098 7.579 -0.481 RESID 134 (A): N 125.720 125.720 124.437 1.283 RESID 134 (A): HA 4.237 4.237 4.586 -0.349 RESID 134 (A): C 176.695 176.695 176.674 0.021 RESID 134 (A): CA 52.288 52.288 52.056 0.232 RESID 134 (A): CB 19.612 19.612 21.265 -1.653 RESID 134 (A): H 9.154 9.154 9.055 0.099 RESID 135 (D): N 114.952 114.952 117.943 -2.991 RESID 135 (D): HA 4.529 4.529 4.839 -0.310 RESID 135 (D): C 175.130 175.130 175.782 -0.652 RESID 135 (D): CA 52.960 52.960 53.397 -0.437 RESID 135 (D): CB 40.528 40.528 43.789 -3.261 RESID 135 (D): H 8.299 8.299 7.761 0.538 RESID 136 (D): N 114.870 114.870 121.272 -6.402 RESID 136 (D): HA 4.335 4.335 4.411 -0.076 RESID 136 (D): C 176.303 176.303 175.970 0.333 RESID 136 (D): CA 57.844 57.844 56.508 1.336 RESID 136 (D): CB 40.864 40.864 41.010 -0.146 RESID 136 (D): H 8.433 8.433 8.756 -0.323 RESID 137 (D): N 113.709 113.709 114.741 -1.032 RESID 137 (D): HA 4.831 4.831 4.837 -0.006 RESID 137 (D): C 176.514 176.514 174.589 1.925 RESID 137 (D): CA 53.317 53.317 53.383 -0.066 RESID 137 (D): CB 42.458 42.458 42.267 0.191 RESID 137 (D): H 8.232 8.232 8.238 -0.006 RESID 138 (H): N 117.829 117.829 118.663 -0.834 RESID 138 (H): HA 5.282 5.282 5.160 0.122 RESID 138 (H): C 175.130 175.130 173.925 1.205 RESID 138 (H): CA 56.599 56.599 55.571 1.028 RESID 138 (H): CB 32.000 32.000 33.182 -1.182 RESID 138 (H): H 7.764 7.764 8.002 -0.238 RESID 139 (F): N 123.553 123.553 122.561 0.992 RESID 139 (F): HA 5.019 5.019 4.691 0.328 RESID 139 (F): C 177.477 177.477 177.355 0.122 RESID 139 (F): CA 58.559 58.559 59.657 -1.098 RESID 139 (F): CB 42.872 42.872 39.529 3.343 RESID 139 (F): H 9.955 9.955 9.598 0.357 RESID 140 (V): N 119.420 119.420 120.520 -1.100 RESID 140 (V): HA 3.678 3.678 3.924 -0.246 RESID 140 (V): C 173.023 173.023 175.402 -2.379 RESID 140 (V): CA 62.117 62.117 63.983 -1.866 RESID 140 (V): CB 32.536 32.536 32.634 -0.098 RESID 140 (V): H 9.178 9.178 8.743 0.435 RESID 141 (G): N 105.680 105.680 102.949 2.731 RESID 141 (G): C 171.284 171.284 172.397 -1.113 RESID 141 (G): CA 44.721 44.721 44.000 0.721 RESID 141 (G): H 6.837 6.837 7.438 -0.601 RESID 142 (L): N 118.516 118.516 121.763 -3.247 RESID 142 (L): HA 3.047 3.047 3.854 -0.807 RESID 142 (L): C 173.725 173.725 174.479 -0.754 RESID 142 (L): CA 55.704 55.704 54.078 1.626 RESID 142 (L): CB 38.739 38.739 40.744 -2.005 RESID 142 (L): H 7.423 7.423 7.739 -0.316 RESID 143 (A): N 128.382 128.382 130.197 -1.815 RESID 143 (A): HA 4.474 4.474 4.323 0.151 RESID 143 (A): C 175.685 175.685 177.209 -1.524 RESID 143 (A): CA 49.631 49.631 50.588 -0.957 RESID 143 (A): CB 19.847 19.847 19.358 0.489 RESID 143 (A): H 5.414 5.414 7.943 -2.529 RESID 144 (I): N 126.754 126.754 124.326 2.428 RESID 144 (I): HA 4.315 4.315 3.708 0.607 RESID 144 (I): C 173.725 173.725 175.137 -1.412 RESID 144 (I): CA 56.721 56.721 61.752 -5.031 RESID 144 (I): CB 37.630 37.630 38.538 -0.908 RESID 144 (I): H 8.849 8.849 8.134 0.715 RESID 145 (D): N 125.518 125.518 117.631 7.887 RESID 145 (D): HA 5.796 5.796 4.606 1.190 RESID 145 (D): C 176.830 176.830 174.992 1.838 RESID 145 (D): CA 52.553 52.553 54.648 -2.095 RESID 145 (D): CB 43.502 43.502 42.164 1.338 RESID 145 (D): H 8.088 8.088 8.088 -0.000 RESID 146 (E): N 125.475 125.475 120.789 4.686 RESID 146 (E): HA 4.663 4.663 4.504 0.159 RESID 146 (E): C 177.132 177.132 175.065 2.067 RESID 146 (E): CA 56.273 56.273 56.234 0.039 RESID 146 (E): CB 32.250 32.250 30.728 1.522 RESID 146 (E): H 8.390 8.390 8.729 -0.339 RESID 147 (D): N 120.137 120.137 119.241 0.896 RESID 147 (D): HA 4.567 4.567 4.768 -0.201 RESID 147 (D): C 178.126 178.126 175.439 2.687 RESID 147 (D): CA 58.001 58.001 55.860 2.141 RESID 147 (D): CB 43.250 43.250 43.311 -0.061 RESID 147 (D): H 8.599 8.599 8.790 -0.191 RESID 148 (R): N 115.655 115.655 114.565 1.090 RESID 148 (R): HA 4.698 4.698 4.467 0.231 RESID 148 (R): C 177.704 177.704 174.609 3.095 RESID 148 (R): CA 52.960 52.960 56.714 -3.754 RESID 148 (R): CB 30.814 30.814 32.366 -1.552 RESID 148 (R): H 9.762 9.762 8.452 1.310 RESID 149 (Q): N 116.313 116.313 118.601 -2.288 RESID 149 (Q): HA 5.299 5.299 4.913 0.386 RESID 149 (Q): C 175.142 175.142 173.799 1.343 RESID 149 (Q): CA 53.401 53.401 52.512 0.889 RESID 149 (Q): CB 30.841 30.841 31.641 -0.800 RESID 149 (Q): H 7.622 7.622 7.734 -0.112 RESID 150 (P): HA 4.681 4.681 4.385 0.296 RESID 150 (P): C 179.483 179.483 175.945 3.538 RESID 150 (P): CA 65.326 65.326 63.265 2.061 RESID 150 (P): CB 30.652 30.652 32.102 -1.450 RESID 151 (E): N 122.981 122.981 121.929 1.052 RESID 151 (E): HA 4.401 4.401 4.431 -0.030 RESID 151 (E): C 177.041 177.041 176.543 0.498 RESID 151 (E): CA 58.398 58.398 55.153 3.245 RESID 151 (E): CB 27.582 27.582 32.180 -4.598 RESID 151 (E): H 10.520 10.520 8.324 2.196 RESID 152 (L): N 120.119 120.119 116.795 3.324 RESID 152 (L): HA 4.691 4.691 4.004 0.687 RESID 152 (L): C 177.222 177.222 177.308 -0.086 RESID 152 (L): CA 54.309 54.309 55.110 -0.801 RESID 152 (L): CB 41.935 41.935 40.145 1.790 RESID 152 (L): H 7.589 7.589 8.792 -1.203 RESID 153 (T): N 119.637 119.637 115.303 4.334 RESID 153 (T): HA 3.592 3.592 3.874 -0.282 RESID 153 (T): C 174.178 174.178 176.222 -2.044 RESID 153 (T): CA 67.960 67.960 66.493 1.468 RESID 153 (T): CB 69.023 69.023 68.648 0.375 RESID 153 (T): H 7.469 7.469 8.351 -0.882 RESID 154 (A): N 123.665 123.665 122.395 1.270 RESID 154 (A): HA 3.888 3.888 4.209 -0.321 RESID 154 (A): C 180.417 180.417 179.680 0.737 RESID 154 (A): CA 56.538 56.538 54.979 1.559 RESID 154 (A): CB 17.222 17.222 18.528 -1.306 RESID 154 (A): H 9.077 9.077 8.352 0.725 RESID 155 (E): N 119.661 119.661 118.847 0.814 RESID 155 (E): HA 4.252 4.252 4.081 0.171 RESID 155 (E): C 178.518 178.518 178.992 -0.474 RESID 155 (E): CA 58.818 58.818 58.775 0.043 RESID 155 (E): CB 29.707 29.707 29.018 0.689 RESID 155 (E): H 8.647 8.647 7.995 0.652 RESID 156 (R): N 120.739 120.739 120.544 0.195 RESID 156 (R): HA 4.218 4.218 4.193 0.025 RESID 156 (R): C 177.252 177.252 178.932 -1.680 RESID 156 (R): CA 60.469 60.469 59.514 0.955 RESID 156 (R): CB 31.023 31.023 30.175 0.848 RESID 156 (R): H 8.129 8.129 8.412 -0.283 RESID 157 (V): N 117.372 117.372 119.934 -2.562 RESID 157 (V): HA 3.319 3.319 3.558 -0.239 RESID 157 (V): C 177.192 177.192 177.885 -0.693 RESID 157 (V): CA 67.400 67.400 66.652 0.748 RESID 157 (V): CB 31.832 31.832 31.371 0.461 RESID 157 (V): H 8.578 8.578 7.951 0.627 RESID 158 (E): N 118.631 118.631 121.005 -2.374 RESID 158 (E): HA 4.197 4.197 4.261 -0.064 RESID 158 (E): C 179.995 179.995 179.429 0.566 RESID 158 (E): CA 59.738 59.738 59.839 -0.101 RESID 158 (E): CB 29.177 29.177 29.488 -0.311 RESID 158 (E): H 8.046 8.046 8.460 -0.414 RESID 159 (K): N 118.860 118.860 119.685 -0.825 RESID 159 (K): HA 4.186 4.186 4.118 0.068 RESID 159 (K): C 179.844 179.844 179.258 0.586 RESID 159 (K): CA 59.995 59.995 59.519 0.476 RESID 159 (K): CB 33.692 33.692 32.575 1.117 RESID 159 (K): H 8.522 8.522 8.296 0.226 RESID 160 (W): N 125.100 125.100 121.929 3.171 RESID 160 (W): HA 4.370 4.370 4.576 -0.206 RESID 160 (W): C 178.006 178.006 177.960 0.046 RESID 160 (W): CA 62.814 62.814 62.061 0.753 RESID 160 (W): CB 28.792 28.792 29.608 -0.816 RESID 160 (W): H 9.076 9.076 8.444 0.632 RESID 161 (V): N 118.402 118.402 119.510 -1.108 RESID 161 (V): HA 3.370 3.370 3.154 0.216 RESID 161 (V): C 179.392 179.392 178.215 1.177 RESID 161 (V): CA 67.004 67.004 67.018 -0.014 RESID 161 (V): CB 30.350 30.350 31.594 -1.244 RESID 161 (V): H 9.024 9.024 8.868 0.156 RESID 162 (K): N 123.209 123.209 119.174 4.035 RESID 162 (K): HA 4.002 4.002 3.929 0.073 RESID 162 (K): C 178.759 178.759 179.023 -0.264 RESID 162 (K): CA 60.372 60.372 60.000 0.372 RESID 162 (K): CB 32.364 32.364 32.214 0.150 RESID 162 (K): H 7.820 7.820 8.306 -0.486 RESID 163 (Q): N 121.722 121.722 118.067 3.655 RESID 163 (Q): HA 4.190 4.190 4.108 0.082 RESID 163 (Q): C 179.935 179.935 178.495 1.440 RESID 163 (Q): CA 59.726 59.726 58.383 1.343 RESID 163 (Q): CB 29.022 29.022 28.890 0.133 RESID 163 (Q): H 8.126 8.126 7.502 0.624 RESID 164 (I): N 114.390 114.390 117.064 -2.674 RESID 164 (I): HA 3.990 3.990 3.579 0.411 RESID 164 (I): C 178.156 178.156 177.735 0.421 RESID 164 (I): CA 65.176 65.176 64.654 0.522 RESID 164 (I): CB 37.678 37.678 36.905 0.773 RESID 164 (I): H 9.110 9.110 8.154 0.956 RESID 165 (S): N 119.660 119.660 117.032 2.628 RESID 165 (S): HA 3.976 3.976 3.992 -0.016 RESID 165 (S): C 176.438 176.438 176.589 -0.151 RESID 165 (S): CA 63.180 63.180 63.345 -0.165 RESID 165 (S): CB 62.383 62.383 62.925 -0.542 RESID 165 (S): H 8.278 8.278 8.481 -0.203 RESID 166 (E): N 122.290 122.290 120.267 2.023 RESID 166 (E): HA 4.210 4.210 4.244 -0.034 RESID 166 (E): C 179.965 179.965 178.849 1.116 RESID 166 (E): CA 59.195 59.195 58.590 0.605 RESID 166 (E): CB 29.244 29.244 29.323 -0.079 RESID 166 (E): H 7.345 7.345 7.672 -0.327 RESID 167 (E): N 120.787 120.787 120.345 0.442 RESID 167 (E): HA 3.939 3.939 4.125 -0.186 RESID 167 (E): C 178.518 178.518 178.424 0.094 RESID 167 (E): CA 60.000 60.000 58.610 1.390 RESID 167 (E): CB 30.800 30.800 29.641 1.159 RESID 167 (E): H 8.413 8.413 7.702 0.711 RESID 168 (L): N 115.420 115.420 117.082 -1.662 RESID 168 (L): HA 4.137 4.137 4.156 -0.019 RESID 168 (L): C 175.896 175.896 176.048 -0.152 RESID 168 (L): CA 54.780 54.780 54.767 0.013 RESID 168 (L): CB 43.300 43.300 41.903 1.397 RESID 168 (L): H 8.553 8.553 8.027 0.526 RESID 169 (H): N 113.347 113.347 111.217 2.130 RESID 169 (H): HA 4.351 4.351 4.288 0.063 RESID 169 (H): C 175.835 175.835 175.811 0.024 RESID 169 (H): CA 56.273 56.273 57.143 -0.870 RESID 169 (H): CB 25.722 25.722 27.347 -1.625 RESID 169 (H): H 7.550 7.550 7.642 -0.092 RESID 170 (L): N 117.250 117.250 114.569 2.681 RESID 170 (L): HA 4.003 4.003 4.489 -0.486 RESID 170 (L): C 178.096 178.096 177.634 0.462 RESID 170 (L): CA 57.968 57.968 56.349 1.619 RESID 170 (L): CB 41.858 41.858 41.296 0.562 RESID 170 (L): H 8.069 8.069 7.768 0.301 RESID 171 (D): N 117.300 117.300 120.798 -3.498 RESID 171 (D): HA 4.335 4.335 4.257 0.078 RESID 171 (D): C 177.915 177.915 178.083 -0.168 RESID 171 (D): CA 56.690 56.690 58.331 -1.641 RESID 171 (D): CB 40.060 40.060 40.761 -0.701 RESID 171 (D): H 8.732 8.732 8.472 0.260 RESID 172 (E): N 119.203 119.203 115.954 3.249 RESID 172 (E): HA 4.227 4.227 4.187 0.040 RESID 172 (E): C 178.277 178.277 177.228 1.049 RESID 172 (E): CA 58.132 58.132 57.712 0.420 RESID 172 (E): CB 30.000 30.000 29.563 0.437 RESID 172 (E): H 7.804 7.804 7.964 -0.160 RESID 173 (I): N 119.519 119.519 117.376 2.143 RESID 173 (I): HA 4.053 4.053 4.063 -0.010 RESID 173 (I): C 178.006 178.006 177.905 0.101 RESID 173 (I): CA 63.600 63.600 63.584 0.016 RESID 173 (I): CB 39.000 39.000 39.268 -0.268 RESID 173 (I): H 7.787 7.787 7.572 0.215 RESID 174 (L): N 121.260 121.260 116.465 4.795 RESID 174 (L): HA 4.286 4.286 4.430 -0.144 RESID 174 (L): C 177.704 177.704 177.338 0.366 RESID 174 (L): CA 56.273 56.273 57.004 -0.731 RESID 174 (L): CB 42.459 42.459 42.609 -0.150 RESID 174 (L): H 8.241 8.241 8.341 -0.100 RESID 175 (N): N 118.280 118.280 117.993 0.287 RESID 175 (N): HA 4.829 4.829 4.833 -0.004 RESID 175 (N): C 173.846 173.846 174.772 -0.926 RESID 175 (N): CA 53.222 53.222 51.727 1.495 RESID 175 (N): CB 39.271 39.271 39.307 -0.036 RESID 175 (N): H 7.883 7.883 8.194 -0.311 N HA C CA CB H RESID 3 (I): 0.700 0.145 -0.155 0.768 0.716 0.218 RESID 4 (T): -2.409 0.050 -1.002 0.332 -0.237 0.042 RESID 5 (G): 2.612 ----- -1.563 0.353 ----- -0.250 RESID 6 (I): -0.834 0.691 0.431 -1.038 0.388 -0.300 RESID 7 (F): 0.291 -0.067 -1.055 -1.362 0.957 0.132 RESID 8 (F): 0.389 0.249 -2.636 -0.702 0.548 -0.337 RESID 9 (G): 2.318 ----- -0.108 0.155 ----- -1.061 RESID 10 (S): 0.066 0.164 0.530 -0.064 -0.395 -0.016 RESID 11 (D): -19.190 0.392 1.977 -0.214 -0.671 2.563 RESID 12 (T): 0.831 0.335 -0.144 -1.773 -0.905 1.152 RESID 13 (G): 1.282 ----- 1.919 1.111 ----- -0.362 RESID 14 (N): 9.709 0.084 1.975 1.023 -1.907 2.787 RESID 15 (T): 5.206 0.224 0.671 1.065 -0.536 3.524 RESID 16 (E): -1.707 -0.922 -1.535 -0.132 -0.735 -1.376 RESID 17 (N): -0.094 -0.125 0.479 0.384 -0.397 0.056 RESID 18 (I): -0.624 -0.008 -0.094 -0.681 -1.937 0.722 RESID 19 (A): 0.661 -0.085 -0.742 0.129 0.692 -0.038 RESID 20 (K): -2.339 -0.182 0.617 0.414 -0.300 -0.386 RESID 21 (M): 5.408 -0.169 0.565 0.833 1.672 0.301 RESID 22 (I): 0.812 -0.329 0.022 0.247 -0.013 0.441 RESID 23 (Q): -0.387 -0.387 -0.994 0.410 -0.823 -0.208 RESID 24 (K): 0.475 -0.066 -0.708 -0.039 0.186 -0.258 RESID 25 (Q): 0.763 -0.109 0.182 0.106 0.136 0.077 RESID 26 (L): -0.102 -0.166 -0.443 0.975 0.365 0.636 RESID 27 (G): 1.998 ----- 0.865 -0.606 ----- -0.053 RESID 28 (K): 2.636 -0.037 -0.696 0.889 -0.363 0.232 RESID 29 (D): -0.603 0.056 -0.842 -1.199 -1.091 0.615 RESID 30 (V): 1.783 0.004 -0.237 -0.143 -0.207 0.019 RESID 31 (A): 3.946 0.234 0.349 -0.065 0.750 -0.180 RESID 32 (D): 1.437 -0.116 0.435 0.170 -1.421 -0.467 RESID 33 (V): -3.219 -0.113 -0.826 -0.192 0.332 0.168 RESID 34 (H): -0.223 -0.263 -1.231 -1.129 -0.434 -0.216 RESID 35 (D): 0.785 -0.345 3.109 -1.877 0.157 -0.053 RESID 36 (I): -20.415 -0.011 -0.937 -3.005 2.144 1.817 RESID 37 (A): 0.960 0.128 0.031 -0.603 0.690 0.656 RESID 38 (K): -0.498 0.453 -0.605 -3.131 1.321 -0.689 RESID 39 (S): -1.500 0.634 -2.540 -0.566 1.566 -0.373 RESID 40 (S): 3.015 0.195 -0.470 -1.278 2.040 1.082 RESID 41 (K): -0.359 -0.210 -0.335 0.835 1.092 0.271 RESID 42 (E): -0.031 -0.031 0.179 1.554 -0.327 0.297 RESID 43 (D): -0.054 -0.030 0.099 1.445 -0.151 -0.213 RESID 44 (L): -0.269 -0.353 -0.277 2.223 0.518 -0.660 RESID 45 (E): -5.311 -0.222 -1.697 -0.462 1.299 -0.134 RESID 46 (A): -2.205 -0.026 -1.074 0.035 0.218 -0.438 RESID 47 (Y): -0.653 0.213 -0.119 -1.641 1.739 -0.218 RESID 48 (D): 0.508 0.047 -0.578 0.016 -0.928 0.982 RESID 49 (I): -0.758 0.232 0.494 0.040 0.227 -0.619 RESID 50 (L): 0.597 0.274 -0.745 -0.478 3.965 0.028 RESID 51 (L): -2.037 0.619 0.415 -0.795 -0.684 -0.112 RESID 52 (L): -1.355 0.191 -1.563 -0.626 -2.949 -0.126 RESID 53 (G): -1.028 ----- 3.028 -0.099 ----- 0.008 RESID 54 (I): 2.084 0.596 ----- -0.875 1.322 0.918 RESID 55 (P): ----- 0.332 -1.576 -0.105 -0.129 ----- RESID 56 (T): -3.466 -0.256 -2.309 -0.255 -0.782 -1.458 RESID 57 (W): 4.829 -1.959 -2.773 -1.094 2.704 -0.088 RESID 58 (Y): -2.963 0.326 -0.759 -1.642 -0.994 -2.499 RESID 59 (Y): -7.164 -0.793 0.901 2.202 -5.460 -0.080 RESID 60 (G): -6.273 ----- 0.777 0.559 ----- -0.166 RESID 61 (E): 1.875 -0.353 0.441 1.427 -2.806 0.361 RESID 62 (A): -2.870 -0.194 -0.452 -0.463 1.376 0.063 RESID 63 (Q): -0.071 -0.064 -0.156 1.975 ----- -2.004 RESID 64 (C): 0.153 0.164 -1.102 -0.730 0.327 0.327 RESID 65 (D): 0.518 0.194 1.776 1.217 1.497 -1.365 RESID 66 (W): 3.664 -0.125 -0.570 1.269 0.445 -0.184 RESID 67 (D): -0.429 -0.227 1.946 0.387 1.786 0.165 RESID 68 (D): -2.068 -0.063 -0.197 0.089 -0.336 0.075 RESID 69 (F): 1.870 -0.003 0.683 -0.339 1.673 0.228 RESID 70 (F): 2.358 0.699 -0.238 -2.651 -0.694 -0.256 RESID 71 (P): ----- -0.119 1.593 1.533 -0.255 ----- RESID 72 (T): 0.734 -0.376 0.198 1.131 -1.674 -0.092 RESID 73 (L): 1.339 -0.037 -0.242 0.139 1.489 0.198 RESID 74 (E): -5.553 -0.280 -0.990 -1.098 1.137 -0.514 RESID 75 (E): -1.515 0.064 0.230 -0.192 0.242 -0.207 RESID 76 (I): 1.595 -0.141 -0.834 0.230 0.406 0.042 RESID 77 (D): 0.796 0.173 1.466 -0.796 -1.587 -0.150 RESID 78 (F): 3.183 -0.518 0.353 2.217 -0.243 -0.080 RESID 79 (N): 2.153 -0.121 -0.007 2.490 0.463 0.144 RESID 80 (G): 1.110 ----- -0.721 0.025 ----- 0.362 RESID 81 (K): -1.484 0.662 0.174 -0.429 -0.035 0.402 RESID 82 (L): 3.904 0.169 -0.590 -0.588 0.766 -0.375 RESID 83 (V): 0.174 0.414 -0.763 -0.906 0.529 -0.144 RESID 84 (A): 0.545 -0.125 -0.191 0.411 0.630 -0.050 RESID 85 (L): 3.288 0.078 -1.341 -0.307 0.423 2.227 RESID 86 (F): -3.129 -0.019 0.006 -0.410 1.107 -0.018 RESID 87 (G): -1.758 ----- -1.062 0.377 ----- -0.247 RESID 88 (C): -2.961 1.233 0.837 -1.776 -0.417 -2.540 RESID 89 (G): 0.430 ----- 1.441 1.576 ----- 0.333 RESID 90 (D): 3.669 0.471 0.122 -0.550 0.724 0.299 RESID 91 (Q): -2.820 -0.067 -2.186 -0.386 0.884 0.772 RESID 92 (E): -0.340 0.917 -1.323 -0.481 0.705 0.150 RESID 93 (D): 0.062 -0.091 -0.436 0.289 -1.304 -1.162 RESID 94 (Y): -0.334 -0.115 -0.286 0.107 -1.098 -0.855 RESID 95 (A): -1.306 -0.009 1.436 1.213 1.551 -0.601 RESID 96 (E): -1.202 0.102 -1.849 -0.667 -0.061 0.795 RESID 97 (Y): 5.613 0.628 5.418 -0.014 2.588 0.050 RESID 98 (F): 0.199 0.586 -1.176 -1.256 -0.985 -0.179 RESID 99 (C): -2.822 0.059 -0.207 2.670 -1.199 0.123 RESID 100 (D): -4.913 -0.284 1.759 0.929 0.644 -0.786 RESID 101 (A): -2.518 -0.022 -0.322 0.028 0.164 1.107 RESID 102 (L): -3.401 -0.238 0.531 -0.092 1.344 -0.249 RESID 103 (G): -1.075 ----- -0.166 -1.133 ----- -0.613 RESID 104 (T): 0.379 -0.137 0.409 -0.947 -0.459 0.180 RESID 105 (I): -2.582 0.009 0.237 0.918 0.442 0.265 RESID 106 (R): 5.482 -0.156 -1.407 0.145 -2.609 -0.594 RESID 107 (D): 0.719 -0.105 -0.670 -0.319 -1.057 0.176 RESID 108 (I): -0.324 -0.114 0.726 0.525 0.440 -0.347 RESID 109 (I): -6.766 0.179 0.079 0.094 -0.057 -0.745 RESID 110 (E): 4.594 0.070 0.288 1.942 -0.647 0.446 RESID 111 (P): ----- 0.271 -0.462 0.425 -0.170 ----- RESID 112 (R): -2.146 0.117 -0.952 0.328 0.710 -1.035 RESID 113 (G): 0.294 ----- 0.423 0.534 ----- -0.284 RESID 114 (A): -1.672 -0.465 -0.799 0.733 0.262 -0.407 RESID 115 (T): 0.499 -0.019 -0.549 0.002 0.384 -0.895 RESID 116 (I): 0.500 0.275 0.810 0.094 -1.213 0.168 RESID 117 (V): 1.668 -0.181 -0.323 -0.795 -2.434 0.073 RESID 118 (G): 1.249 ----- 0.816 2.090 ----- 0.398 RESID 119 (H): -0.401 -0.243 0.555 -2.229 -1.627 0.516 RESID 120 (W): -0.104 1.111 -0.181 -0.246 2.159 -0.297 RESID 121 (P): ----- 0.771 0.188 0.929 -0.001 ----- RESID 122 (T): -5.312 -0.222 0.801 -0.241 0.079 -0.867 RESID 123 (A): 3.962 0.375 0.913 0.960 1.382 -1.166 RESID 124 (G): 5.257 ----- -1.644 0.185 ----- 0.324 RESID 125 (Y): 2.572 0.804 0.504 -2.561 4.671 0.045 RESID 126 (H): 3.343 0.994 -1.688 -2.938 -0.028 1.746 RESID 127 (F): 1.823 0.323 -2.854 -1.119 -1.425 -0.343 RESID 128 (E): 0.596 0.055 -0.389 -1.181 1.203 -0.498 RESID 129 (A): 2.156 -0.134 -1.194 0.194 0.340 0.783 RESID 130 (S): -7.193 0.013 1.646 -0.521 3.373 -0.048 RESID 131 (K): 5.103 -0.143 -0.752 0.957 -0.936 0.829 RESID 132 (G): -0.563 ----- -0.213 0.454 ----- 1.329 RESID 133 (L): -0.707 0.285 1.109 -0.301 -1.718 -0.481 RESID 134 (A): 1.283 -0.349 0.021 0.232 -1.653 0.099 RESID 135 (D): -2.991 -0.310 -0.652 -0.437 -3.261 0.538 RESID 136 (D): -6.402 -0.076 0.333 1.336 -0.146 -0.323 RESID 137 (D): -1.032 -0.006 1.925 -0.066 0.191 -0.006 RESID 138 (H): -0.834 0.122 1.205 1.028 -1.182 -0.238 RESID 139 (F): 0.992 0.328 0.122 -1.098 3.343 0.357 RESID 140 (V): -1.100 -0.246 -2.379 -1.866 -0.098 0.435 RESID 141 (G): 2.731 ----- -1.113 0.721 ----- -0.601 RESID 142 (L): -3.247 -0.807 -0.754 1.626 -2.005 -0.316 RESID 143 (A): -1.815 0.151 -1.524 -0.957 0.489 -2.529 RESID 144 (I): 2.428 0.607 -1.412 -5.031 -0.908 0.715 RESID 145 (D): 7.887 1.190 1.838 -2.095 1.338 -0.000 RESID 146 (E): 4.686 0.159 2.067 0.039 1.522 -0.339 RESID 147 (D): 0.896 -0.201 2.687 2.141 -0.061 -0.191 RESID 148 (R): 1.090 0.231 3.095 -3.754 -1.552 1.310 RESID 149 (Q): -2.288 0.386 1.343 0.889 -0.800 -0.112 RESID 150 (P): ----- 0.296 3.538 2.061 -1.450 ----- RESID 151 (E): 1.052 -0.030 0.498 3.245 -4.598 2.196 RESID 152 (L): 3.324 0.687 -0.086 -0.801 1.790 -1.203 RESID 153 (T): 4.334 -0.282 -2.044 1.468 0.375 -0.882 RESID 154 (A): 1.270 -0.321 0.737 1.559 -1.306 0.725 RESID 155 (E): 0.814 0.171 -0.474 0.043 0.689 0.652 RESID 156 (R): 0.195 0.025 -1.680 0.955 0.848 -0.283 RESID 157 (V): -2.562 -0.239 -0.693 0.748 0.461 0.627 RESID 158 (E): -2.374 -0.064 0.566 -0.101 -0.311 -0.414 RESID 159 (K): -0.825 0.068 0.586 0.476 1.117 0.226 RESID 160 (W): 3.171 -0.206 0.046 0.753 -0.816 0.632 RESID 161 (V): -1.108 0.216 1.177 -0.014 -1.244 0.156 RESID 162 (K): 4.035 0.073 -0.264 0.372 0.150 -0.486 RESID 163 (Q): 3.655 0.082 1.440 1.343 0.133 0.624 RESID 164 (I): -2.674 0.411 0.421 0.522 0.773 0.956 RESID 165 (S): 2.628 -0.016 -0.151 -0.165 -0.542 -0.203 RESID 166 (E): 2.023 -0.034 1.116 0.605 -0.079 -0.327 RESID 167 (E): 0.442 -0.186 0.094 1.390 1.159 0.711 RESID 168 (L): -1.662 -0.019 -0.152 0.013 1.397 0.526 RESID 169 (H): 2.130 0.063 0.024 -0.870 -1.625 -0.092 RESID 170 (L): 2.681 -0.486 0.462 1.619 0.562 0.301 RESID 171 (D): -3.498 0.078 -0.168 -1.641 -0.701 0.260 RESID 172 (E): 3.249 0.040 1.049 0.420 0.437 -0.160 RESID 173 (I): 2.143 -0.010 0.101 0.016 -0.268 0.215 RESID 174 (L): 4.795 -0.144 0.366 -0.731 -0.150 -0.100 RESID 175 (N): 0.287 -0.004 -0.926 1.495 -0.036 -0.311 DATA CS_STAT_INFO N RMS: 3.531 ppm Count: 168 Average Difference: -0.041 +/- 3.541 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 189 Average Difference: -0.060 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 173 Average Difference: 0.034 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 174 Average Difference: -0.022 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 158 Average Difference: -0.034 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.812 ppm Count: 168 Average Difference: -0.025 +/- 0.814 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.439 -0.187 RESID 2 (A): C 174.479 174.479 177.368 -2.889 RESID 2 (A): CA 53.468 53.468 52.813 0.655 RESID 2 (A): CB 19.167 19.167 19.504 -0.337 RESID 3 (I): N 116.571 116.571 113.376 3.195 RESID 3 (I): HA 4.545 4.545 4.736 -0.191 RESID 3 (I): C 175.806 175.806 175.522 0.284 RESID 3 (I): CA 63.195 63.195 61.226 1.969 RESID 3 (I): CB 39.410 39.410 39.925 -0.515 RESID 3 (I): H 8.456 8.456 8.479 -0.023 RESID 4 (T): N 115.734 115.734 118.430 -2.696 RESID 4 (T): HA 5.124 5.124 5.033 0.091 RESID 4 (T): C 172.410 172.410 173.468 -1.058 RESID 4 (T): CA 61.724 61.724 60.852 0.872 RESID 4 (T): CB 70.059 70.059 70.598 -0.539 RESID 4 (T): H 8.244 8.244 8.027 0.217 RESID 5 (G): N 116.016 116.016 112.449 3.567 RESID 5 (G): C 171.077 171.077 172.352 -1.275 RESID 5 (G): CA 43.509 43.509 43.225 0.284 RESID 5 (G): H 8.554 8.554 8.796 -0.242 RESID 6 (I): N 126.504 126.504 126.357 0.147 RESID 6 (I): HA 5.451 5.451 4.691 0.760 RESID 6 (I): C 175.245 175.245 174.366 0.879 RESID 6 (I): CA 59.918 59.918 61.114 -1.196 RESID 6 (I): CB 38.208 38.208 38.683 -0.475 RESID 6 (I): H 8.719 8.719 8.673 0.046 RESID 7 (F): N 127.559 127.559 126.836 0.723 RESID 7 (F): HA 5.613 5.613 5.817 -0.204 RESID 7 (F): C 174.634 174.634 175.327 -0.693 RESID 7 (F): CA 55.663 55.663 55.927 -0.264 RESID 7 (F): CB 41.688 41.688 41.813 -0.125 RESID 7 (F): H 9.609 9.609 9.468 0.141 RESID 8 (F): N 120.006 120.006 119.493 0.513 RESID 8 (F): HA 6.224 6.224 6.002 0.222 RESID 8 (F): C 171.212 171.212 173.908 -2.696 RESID 8 (F): CA 54.679 54.679 55.119 -0.440 RESID 8 (F): CB 43.521 43.521 42.788 0.734 RESID 8 (F): H 8.545 8.545 8.738 -0.193 RESID 9 (G): N 109.650 109.650 107.090 2.560 RESID 9 (G): C 172.512 172.512 172.693 -0.181 RESID 9 (G): CA 44.318 44.318 44.276 0.042 RESID 9 (G): H 7.701 7.701 8.756 -1.055 RESID 10 (S): N 115.953 115.953 115.544 0.409 RESID 10 (S): HA 5.001 5.001 5.013 -0.012 RESID 10 (S): C 173.439 173.439 172.841 0.598 RESID 10 (S): CA 58.308 58.308 57.962 0.346 RESID 10 (S): CB 66.423 66.423 66.473 -0.050 RESID 10 (S): H 8.634 8.634 8.222 0.412 RESID 11 (D): N 104.000 104.000 121.215 -17.215 RESID 11 (D): HA 4.974 4.974 4.749 0.225 RESID 11 (D): C 179.108 179.108 177.310 1.798 RESID 11 (D): CA 55.549 55.549 55.174 0.375 RESID 11 (D): CB 40.100 40.100 41.069 -0.969 RESID 11 (D): H 11.201 11.201 8.542 2.659 RESID 12 (T): N 112.000 112.000 111.795 0.205 RESID 12 (T): HA 4.804 4.804 4.455 0.349 RESID 12 (T): C 175.080 175.080 175.162 -0.082 RESID 12 (T): CA 60.237 60.237 62.150 -1.913 RESID 12 (T): CB 68.567 68.567 69.208 -0.641 RESID 12 (T): H 9.311 9.311 8.163 1.148 RESID 13 (G): N 112.221 112.221 109.752 2.469 RESID 13 (G): C 176.690 176.690 175.283 1.407 RESID 13 (G): CA 46.300 46.300 45.505 0.795 RESID 13 (G): H 8.000 8.000 8.414 -0.414 RESID 14 (N): N 128.520 128.520 118.358 10.162 RESID 14 (N): HA 4.626 4.626 4.434 0.192 RESID 14 (N): C 178.888 178.888 176.821 2.067 RESID 14 (N): CA 57.064 57.064 55.630 1.434 RESID 14 (N): CB 36.834 36.834 38.711 -1.877 RESID 14 (N): H 11.112 11.112 8.543 2.569 RESID 15 (T): N 122.550 122.550 117.400 5.150 RESID 15 (T): HA 4.369 4.369 4.115 0.254 RESID 15 (T): C 176.786 176.786 175.911 0.875 RESID 15 (T): CA 67.325 67.325 66.260 1.065 RESID 15 (T): CB 67.961 67.961 68.683 -0.722 RESID 15 (T): H 11.327 11.327 7.878 3.449 RESID 16 (E): N 120.578 120.578 122.485 -1.907 RESID 16 (E): HA 2.287 2.287 2.933 -0.646 RESID 16 (E): C 176.642 176.642 178.213 -1.571 RESID 16 (E): CA 59.069 59.069 59.132 -0.063 RESID 16 (E): CB 28.377 28.377 29.126 -0.749 RESID 16 (E): H 6.590 6.590 7.984 -1.394 RESID 17 (N): N 118.000 118.000 118.345 -0.345 RESID 17 (N): HA 4.310 4.310 4.411 -0.101 RESID 17 (N): C 178.255 178.255 177.708 0.547 RESID 17 (N): CA 56.301 56.301 56.135 0.166 RESID 17 (N): CB 37.638 37.638 38.271 -0.633 RESID 17 (N): H 7.705 7.705 7.895 -0.190 RESID 18 (I): N 119.430 119.430 120.228 -0.798 RESID 18 (I): HA 3.652 3.652 3.665 -0.013 RESID 18 (I): C 177.564 177.564 177.618 -0.054 RESID 18 (I): CA 62.500 62.500 63.723 -1.223 RESID 18 (I): CB 34.551 34.551 36.643 -2.092 RESID 18 (I): H 8.141 8.141 8.047 0.094 RESID 19 (A): N 123.208 123.208 122.423 0.785 RESID 19 (A): HA 3.669 3.669 3.831 -0.162 RESID 19 (A): C 178.888 178.888 179.631 -0.743 RESID 19 (A): CA 55.655 55.655 55.598 0.057 RESID 19 (A): CB 18.815 18.815 18.160 0.655 RESID 19 (A): H 8.304 8.304 8.546 -0.242 RESID 20 (K): N 116.460 116.460 118.759 -2.299 RESID 20 (K): HA 3.816 3.816 3.975 -0.160 RESID 20 (K): C 179.666 179.666 179.216 0.450 RESID 20 (K): CA 59.822 59.822 59.320 0.502 RESID 20 (K): CB 32.098 32.098 32.347 -0.249 RESID 20 (K): H 7.722 7.722 7.859 -0.137 RESID 21 (M): N 123.880 123.880 118.822 5.058 RESID 21 (M): HA 3.946 3.946 4.009 -0.063 RESID 21 (M): C 179.435 179.435 178.467 0.968 RESID 21 (M): CA 59.662 59.662 59.648 0.014 RESID 21 (M): CB 34.262 34.262 32.523 1.739 RESID 21 (M): H 8.336 8.336 8.156 0.180 RESID 22 (I): N 122.065 122.065 120.210 1.855 RESID 22 (I): HA 3.245 3.245 3.494 -0.249 RESID 22 (I): C 177.592 177.592 177.583 0.009 RESID 22 (I): CA 65.724 65.724 65.916 -0.192 RESID 22 (I): CB 37.677 37.677 37.318 0.359 RESID 22 (I): H 8.500 8.500 8.380 0.120 RESID 23 (Q): N 119.264 119.264 119.990 -0.726 RESID 23 (Q): HA 3.444 3.444 3.820 -0.376 RESID 23 (Q): C 177.017 177.017 178.309 -1.292 RESID 23 (Q): CA 59.691 59.691 59.390 0.301 RESID 23 (Q): CB 27.848 27.848 28.594 -0.746 RESID 23 (Q): H 7.985 7.985 8.272 -0.287 RESID 24 (K): N 118.970 118.970 118.574 0.396 RESID 24 (K): HA 3.920 3.920 4.015 -0.095 RESID 24 (K): C 178.427 178.427 179.530 -1.103 RESID 24 (K): CA 59.160 59.160 58.703 0.457 RESID 24 (K): CB 32.364 32.364 31.927 0.437 RESID 24 (K): H 7.942 7.942 8.102 -0.160 RESID 25 (Q): N 118.400 118.400 118.118 0.282 RESID 25 (Q): HA 4.003 4.003 4.076 -0.073 RESID 25 (Q): C 178.226 178.226 178.075 0.151 RESID 25 (Q): CA 58.083 58.083 58.092 -0.009 RESID 25 (Q): CB 28.910 28.910 28.859 0.051 RESID 25 (Q): H 7.636 7.636 7.658 -0.022 RESID 26 (L): N 119.080 119.080 117.243 1.837 RESID 26 (L): HA 4.019 4.019 4.261 -0.242 RESID 26 (L): C 177.247 177.247 177.420 -0.173 RESID 26 (L): CA 57.069 57.069 55.713 1.356 RESID 26 (L): CB 43.149 43.149 42.472 0.677 RESID 26 (L): H 8.098 8.098 8.003 0.095 RESID 27 (G): N 107.750 107.750 106.429 1.321 RESID 27 (G): C 175.231 175.231 174.232 0.999 RESID 27 (G): CA 44.060 44.060 44.469 -0.409 RESID 27 (G): H 8.050 8.050 7.957 0.093 RESID 28 (K): N 125.187 125.187 122.126 3.061 RESID 28 (K): HA 4.223 4.223 4.150 0.073 RESID 28 (K): C 176.372 176.372 176.498 -0.126 RESID 28 (K): CA 58.929 58.929 58.001 0.928 RESID 28 (K): CB 32.098 32.098 32.509 -0.411 RESID 28 (K): H 8.786 8.786 8.551 0.235 RESID 29 (D): N 115.960 115.960 114.121 1.839 RESID 29 (D): HA 4.575 4.575 4.560 0.015 RESID 29 (D): C 176.437 176.437 177.697 -1.260 RESID 29 (D): CA 55.210 55.210 55.655 -0.445 RESID 29 (D): CB 39.802 39.802 40.791 -0.989 RESID 29 (D): H 8.919 8.919 8.279 0.640 RESID 30 (V): N 120.609 120.609 119.736 0.873 RESID 30 (V): HA 4.056 4.056 4.108 -0.052 RESID 30 (V): C 174.656 174.656 174.580 0.076 RESID 30 (V): CA 63.720 63.720 62.992 0.728 RESID 30 (V): CB 32.838 32.838 33.715 -0.877 RESID 30 (V): H 7.573 7.573 7.689 -0.116 RESID 31 (A): N 123.100 123.100 119.707 3.393 RESID 31 (A): HA 5.531 5.531 5.131 0.400 RESID 31 (A): C 175.174 175.174 174.769 0.405 RESID 31 (A): CA 50.162 50.162 50.126 0.036 RESID 31 (A): CB 23.331 23.331 22.282 1.049 RESID 31 (A): H 7.951 7.951 8.048 -0.097 RESID 32 (D): N 121.576 121.576 120.233 1.343 RESID 32 (D): HA 4.869 4.869 4.994 -0.125 RESID 32 (D): C 174.771 174.771 173.968 0.803 RESID 32 (D): CA 52.412 52.412 52.352 0.059 RESID 32 (D): CB 43.787 43.787 44.567 -0.780 RESID 32 (D): H 8.175 8.175 8.662 -0.487 RESID 33 (V): N 120.428 120.428 121.502 -1.074 RESID 33 (V): HA 4.657 4.657 4.851 -0.194 RESID 33 (V): C 174.252 174.252 174.371 -0.119 RESID 33 (V): CA 61.303 61.303 60.652 0.651 RESID 33 (V): CB 33.876 33.876 34.372 -0.496 RESID 33 (V): H 8.397 8.397 8.259 0.138 RESID 34 (H): N 125.285 125.285 123.807 1.478 RESID 34 (H): HA 4.553 4.553 4.941 -0.388 RESID 34 (H): C 171.920 171.920 172.458 -0.538 RESID 34 (H): CA 53.571 53.571 54.980 -1.409 RESID 34 (H): CB 33.420 33.420 34.503 -1.083 RESID 34 (H): H 8.945 8.945 8.939 0.006 RESID 35 (D): N 124.120 124.120 120.938 3.182 RESID 35 (D): HA 3.297 3.297 3.454 -0.157 RESID 35 (D): C 179.780 179.780 177.484 2.296 RESID 35 (D): CA 51.756 51.756 54.231 -2.475 RESID 35 (D): CB 41.396 41.396 41.416 -0.020 RESID 35 (D): H 8.589 8.589 8.535 0.054 RESID 36 (I): N 106.681 106.681 127.164 -20.483 RESID 36 (I): HA 3.554 3.554 3.348 0.206 RESID 36 (I): C 175.404 175.404 176.696 -1.292 RESID 36 (I): CA 59.350 59.350 62.793 -3.443 RESID 36 (I): CB 39.271 39.271 37.062 2.209 RESID 36 (I): H 9.705 9.705 8.236 1.469 RESID 37 (A): N 123.095 123.095 121.646 1.449 RESID 37 (A): HA 4.089 4.089 3.993 0.096 RESID 37 (A): C 178.140 178.140 178.023 0.117 RESID 37 (A): CA 53.616 53.616 54.210 -0.594 RESID 37 (A): CB 19.346 19.346 18.491 0.855 RESID 37 (A): H 8.261 8.261 7.985 0.276 RESID 38 (K): N 115.312 115.312 117.174 -1.862 RESID 38 (K): HA 4.611 4.611 4.216 0.395 RESID 38 (K): C 176.498 176.498 177.163 -0.665 RESID 38 (K): CA 54.147 54.147 56.715 -2.568 RESID 38 (K): CB 33.426 33.426 32.975 0.451 RESID 38 (K): H 7.437 7.437 7.625 -0.188 RESID 39 (S): N 115.623 115.623 114.079 1.544 RESID 39 (S): HA 5.019 5.019 4.478 0.541 RESID 39 (S): C 171.402 171.402 173.267 -1.865 RESID 39 (S): CA 58.929 58.929 58.836 0.093 RESID 39 (S): CB 65.538 65.538 64.412 1.126 RESID 39 (S): H 7.051 7.051 7.439 -0.388 RESID 40 (S): N 118.860 118.860 115.153 3.707 RESID 40 (S): HA 5.025 5.025 4.914 0.111 RESID 40 (S): C 174.741 174.741 174.441 0.300 RESID 40 (S): CA 56.003 56.003 57.147 -1.143 RESID 40 (S): CB 67.416 67.416 66.124 1.292 RESID 40 (S): H 9.377 9.377 8.238 1.139 RESID 41 (K): N 122.504 122.504 122.944 -0.440 RESID 41 (K): HA 3.738 3.738 3.989 -0.251 RESID 41 (K): C 177.391 177.391 178.304 -0.913 RESID 41 (K): CA 60.973 60.973 59.793 1.180 RESID 41 (K): CB 33.307 33.307 32.415 0.892 RESID 41 (K): H 9.098 9.098 8.748 0.350 RESID 42 (E): N 115.836 115.836 115.527 0.309 RESID 42 (E): HA 4.128 4.128 4.118 0.010 RESID 42 (E): C 178.773 178.773 178.288 0.485 RESID 42 (E): CA 59.992 59.992 58.338 1.654 RESID 42 (E): CB 28.644 28.644 29.244 -0.601 RESID 42 (E): H 8.839 8.839 8.677 0.162 RESID 43 (D): N 119.589 119.589 120.840 -1.251 RESID 43 (D): HA 4.486 4.486 4.476 0.010 RESID 43 (D): C 177.564 177.564 177.908 -0.344 RESID 43 (D): CA 57.601 57.601 56.343 1.258 RESID 43 (D): CB 40.806 40.806 41.032 -0.226 RESID 43 (D): H 7.794 7.794 7.649 0.145 RESID 44 (L): N 118.745 118.745 120.012 -1.267 RESID 44 (L): HA 3.971 3.971 4.054 -0.083 RESID 44 (L): C 178.600 178.600 179.183 -0.583 RESID 44 (L): CA 59.882 59.882 57.982 1.900 RESID 44 (L): CB 42.724 42.724 42.105 0.619 RESID 44 (L): H 6.854 6.854 7.753 -0.899 RESID 45 (E): N 114.280 114.280 117.654 -3.374 RESID 45 (E): HA 3.627 3.627 3.961 -0.334 RESID 45 (E): C 176.988 176.988 177.125 -0.137 RESID 45 (E): CA 58.676 58.676 58.361 0.315 RESID 45 (E): CB 30.238 30.238 29.148 1.090 RESID 45 (E): H 7.571 7.571 7.708 -0.137 RESID 46 (A): N 118.860 118.860 120.291 -1.431 RESID 46 (A): HA 4.038 4.038 4.054 -0.016 RESID 46 (A): C 176.901 176.901 177.806 -0.905 RESID 46 (A): CA 53.319 53.319 53.376 -0.057 RESID 46 (A): CB 19.081 19.081 19.179 -0.098 RESID 46 (A): H 7.026 7.026 7.352 -0.326 RESID 47 (Y): N 115.674 115.674 116.985 -1.311 RESID 47 (Y): HA 4.731 4.731 4.572 0.159 RESID 47 (Y): C 175.807 175.807 175.196 0.611 RESID 47 (Y): CA 57.607 57.607 58.736 -1.129 RESID 47 (Y): CB 41.662 41.662 39.772 1.890 RESID 47 (Y): H 7.277 7.277 7.482 -0.205 RESID 48 (D): N 121.598 121.598 121.437 0.161 RESID 48 (D): HA 4.908 4.908 4.670 0.238 RESID 48 (D): C 175.030 175.030 175.989 -0.959 RESID 48 (D): CA 55.208 55.208 55.205 0.003 RESID 48 (D): CB 41.646 41.646 42.143 -0.497 RESID 48 (D): H 9.546 9.546 8.934 0.612 RESID 49 (I): N 119.608 119.608 119.175 0.433 RESID 49 (I): HA 5.294 5.294 5.258 0.036 RESID 49 (I): C 175.059 175.059 174.698 0.361 RESID 49 (I): CA 60.530 60.530 58.757 1.773 RESID 49 (I): CB 40.068 40.068 37.904 2.164 RESID 49 (I): H 7.331 7.331 7.512 -0.181 RESID 50 (L): N 127.901 127.901 126.992 0.909 RESID 50 (L): HA 5.660 5.660 5.437 0.223 RESID 50 (L): C 174.598 174.598 175.204 -0.606 RESID 50 (L): CA 52.819 52.819 53.641 -0.822 RESID 50 (L): CB 48.037 48.037 46.322 1.714 RESID 50 (L): H 9.095 9.095 9.022 0.073 RESID 51 (L): N 123.440 123.440 123.354 0.086 RESID 51 (L): HA 6.032 6.032 5.592 0.440 RESID 51 (L): C 175.894 175.894 175.325 0.569 RESID 51 (L): CA 53.311 53.311 54.118 -0.807 RESID 51 (L): CB 44.318 44.318 46.056 -1.738 RESID 51 (L): H 9.275 9.275 9.244 0.031 RESID 52 (L): N 123.320 123.320 124.601 -1.281 RESID 52 (L): HA 5.656 5.656 5.564 0.092 RESID 52 (L): C 173.763 173.763 175.358 -1.595 RESID 52 (L): CA 52.877 52.877 53.505 -0.628 RESID 52 (L): CB 41.486 41.486 44.687 -3.201 RESID 52 (L): H 9.024 9.024 9.195 -0.171 RESID 53 (G): N 110.739 110.739 111.688 -0.949 RESID 53 (G): C 174.530 174.530 171.498 3.032 RESID 53 (G): CA 42.989 42.989 43.233 -0.244 RESID 53 (G): H 9.283 9.283 9.327 -0.044 RESID 54 (I): N 126.032 126.032 123.665 2.367 RESID 54 (I): HA 5.206 5.206 4.690 0.516 RESID 54 (I): CA 56.007 56.007 57.010 -1.003 RESID 54 (I): CB 42.990 42.990 41.775 1.215 RESID 54 (I): H 9.136 9.136 8.380 0.756 RESID 55 (P): HA 5.317 5.317 4.894 0.423 RESID 55 (P): C 174.771 174.771 176.621 -1.850 RESID 55 (P): CA 61.748 61.748 62.117 -0.369 RESID 55 (P): CB 33.014 33.014 32.682 0.332 RESID 56 (T): N 113.710 113.710 117.426 -3.716 RESID 56 (T): HA 4.582 4.582 4.842 -0.260 RESID 56 (T): C 171.719 171.719 174.051 -2.332 RESID 56 (T): CA 62.383 62.383 62.644 -0.261 RESID 56 (T): CB 69.692 69.692 70.313 -0.621 RESID 56 (T): H 6.599 6.599 8.205 -1.606 RESID 57 (W): N 130.050 130.050 125.096 4.954 RESID 57 (W): HA 2.626 2.626 4.476 -1.850 RESID 57 (W): C 172.611 172.611 175.483 -2.872 RESID 57 (W): CA 56.275 56.275 56.951 -0.676 RESID 57 (W): CB 34.754 34.754 31.902 2.852 RESID 57 (W): H 8.865 8.865 8.829 0.036 RESID 58 (Y): N 112.793 112.793 115.407 -2.614 RESID 58 (Y): HA 4.216 4.216 3.813 0.403 RESID 58 (Y): C 173.619 173.619 174.991 -1.372 RESID 58 (Y): CA 59.200 59.200 60.322 -1.122 RESID 58 (Y): CB 36.200 36.200 36.775 -0.575 RESID 58 (Y): H 5.730 5.730 8.180 -2.450 RESID 59 (Y): N 112.220 112.220 118.721 -6.501 RESID 59 (Y): HA 3.395 3.395 4.200 -0.805 RESID 59 (Y): C 175.865 175.865 174.650 1.215 RESID 59 (Y): CA 59.460 59.460 57.304 2.156 RESID 59 (Y): CB 33.610 33.610 38.582 -4.972 RESID 59 (Y): H 7.661 7.661 7.949 -0.288 RESID 60 (G): N 104.550 104.550 108.117 -3.567 RESID 60 (G): C 174.483 174.483 174.520 -0.037 RESID 60 (G): CA 46.178 46.178 45.630 0.548 RESID 60 (G): H 8.142 8.142 7.901 0.241 RESID 61 (E): N 120.991 120.991 119.105 1.886 RESID 61 (E): HA 4.438 4.438 4.848 -0.410 RESID 61 (E): C 175.548 175.548 175.317 0.231 RESID 61 (E): CA 55.476 55.476 54.138 1.339 RESID 61 (E): CB 30.500 30.500 33.413 -2.913 RESID 61 (E): H 8.307 8.307 8.217 0.090 RESID 62 (A): N 122.750 122.750 123.774 -1.024 RESID 62 (A): HA 4.206 4.206 4.518 -0.312 RESID 62 (A): C 176.671 176.671 177.648 -0.977 RESID 62 (A): CA 51.810 51.810 52.023 -0.213 RESID 62 (A): CB 21.206 21.206 20.047 1.159 RESID 62 (A): H 8.722 8.722 8.631 0.091 RESID 63 (Q): N 120.579 120.579 118.327 2.252 RESID 63 (Q): HA 3.886 3.886 4.460 -0.574 RESID 63 (Q): C 176.757 176.757 177.584 -0.827 RESID 63 (Q): CA 57.609 57.609 55.559 2.050 RESID 63 (Q): H 6.302 6.302 8.722 -2.420 RESID 64 (C): N 125.487 125.487 120.642 4.845 RESID 64 (C): HA 4.111 4.111 4.012 0.099 RESID 64 (C): C 174.972 174.972 176.234 -1.262 RESID 64 (C): CA 61.489 61.489 62.842 -1.353 RESID 64 (C): CB 27.582 27.582 26.836 0.746 RESID 64 (C): H 9.091 9.091 9.228 -0.137 RESID 65 (D): N 120.298 120.298 120.184 0.114 RESID 65 (D): HA 4.399 4.399 4.249 0.150 RESID 65 (D): C 179.000 179.000 177.119 1.881 RESID 65 (D): CA 58.132 58.132 57.347 0.785 RESID 65 (D): CB 41.223 41.223 40.068 1.155 RESID 65 (D): H 7.093 7.093 8.407 -1.314 RESID 66 (W): N 122.608 122.608 119.514 3.094 RESID 66 (W): HA 4.216 4.216 4.281 -0.065 RESID 66 (W): C 176.930 176.930 177.532 -0.602 RESID 66 (W): CA 60.523 60.523 58.985 1.538 RESID 66 (W): CB 29.961 29.961 29.655 0.306 RESID 66 (W): H 7.394 7.394 7.404 -0.010 RESID 67 (D): N 118.860 118.860 118.642 0.218 RESID 67 (D): HA 3.525 3.525 3.622 -0.097 RESID 67 (D): C 179.579 179.579 177.682 1.897 RESID 67 (D): CA 57.341 57.341 56.926 0.415 RESID 67 (D): CB 42.400 42.400 40.739 1.661 RESID 67 (D): H 8.087 8.087 7.951 0.136 RESID 68 (D): N 116.220 116.220 118.509 -2.289 RESID 68 (D): HA 4.356 4.356 4.452 -0.096 RESID 68 (D): C 176.873 176.873 176.973 -0.100 RESID 68 (D): CA 56.255 56.255 55.819 0.436 RESID 68 (D): CB 40.807 40.807 41.119 -0.312 RESID 68 (D): H 8.056 8.056 7.919 0.137 RESID 69 (F): N 120.493 120.493 118.060 2.433 RESID 69 (F): HA 4.363 4.363 4.396 -0.033 RESID 69 (F): C 177.103 177.103 176.342 0.761 RESID 69 (F): CA 58.929 58.929 59.772 -0.843 RESID 69 (F): CB 41.530 41.530 40.273 1.257 RESID 69 (F): H 7.659 7.659 7.506 0.153 RESID 70 (F): N 122.293 122.293 119.725 2.568 RESID 70 (F): HA 5.018 5.018 4.412 0.606 RESID 70 (F): C 174.396 174.396 174.738 -0.342 RESID 70 (F): CA 59.123 59.123 61.520 -2.397 RESID 70 (F): CB 34.755 34.755 35.477 -0.722 RESID 70 (F): H 8.197 8.197 8.185 0.012 RESID 71 (P): HA 4.398 4.398 4.356 0.042 RESID 71 (P): C 179.118 179.118 177.496 1.622 RESID 71 (P): CA 66.367 66.367 65.001 1.366 RESID 71 (P): CB 30.930 30.930 31.205 -0.275 RESID 72 (T): N 114.461 114.461 113.792 0.669 RESID 72 (T): HA 3.816 3.816 4.169 -0.353 RESID 72 (T): C 176.498 176.498 176.558 -0.060 RESID 72 (T): CA 65.803 65.803 64.858 0.945 RESID 72 (T): CB 67.203 67.203 68.614 -1.411 RESID 72 (T): H 7.534 7.534 7.598 -0.064 RESID 73 (L): N 124.812 124.812 123.247 1.565 RESID 73 (L): HA 4.090 4.090 4.308 -0.217 RESID 73 (L): C 177.996 177.996 177.504 0.492 RESID 73 (L): CA 58.151 58.151 58.103 0.048 RESID 73 (L): CB 43.786 43.786 42.432 1.354 RESID 73 (L): H 8.123 8.123 8.259 -0.136 RESID 74 (E): N 111.877 111.877 115.006 -3.129 RESID 74 (E): HA 3.825 3.825 4.232 -0.407 RESID 74 (E): C 176.930 176.930 177.292 -0.362 RESID 74 (E): CA 57.675 57.675 58.066 -0.391 RESID 74 (E): CB 30.021 30.021 29.379 0.642 RESID 74 (E): H 7.933 7.933 7.826 0.107 RESID 75 (E): N 116.571 116.571 118.280 -1.709 RESID 75 (E): HA 4.347 4.347 4.283 0.064 RESID 75 (E): C 177.045 177.045 176.915 0.130 RESID 75 (E): CA 56.026 56.026 56.687 -0.661 RESID 75 (E): CB 30.509 30.509 30.551 -0.042 RESID 75 (E): H 7.659 7.659 7.841 -0.182 RESID 76 (I): N 123.080 123.080 120.519 2.561 RESID 76 (I): HA 3.777 3.777 3.921 -0.144 RESID 76 (I): C 174.656 174.656 176.029 -1.373 RESID 76 (I): CA 62.074 62.074 62.762 -0.688 RESID 76 (I): CB 39.005 39.005 38.755 0.250 RESID 76 (I): H 7.468 7.468 7.329 0.139 RESID 77 (D): N 126.540 126.540 128.526 -1.986 RESID 77 (D): HA 4.813 4.813 4.825 -0.012 RESID 77 (D): C 176.614 176.614 175.925 0.689 RESID 77 (D): CA 53.141 53.141 52.013 1.129 RESID 77 (D): CB 40.865 40.865 39.726 1.139 RESID 77 (D): H 8.605 8.605 9.203 -0.598 RESID 78 (F): N 124.583 124.583 123.660 0.923 RESID 78 (F): HA 4.160 4.160 4.283 -0.123 RESID 78 (F): C 175.347 175.347 175.860 -0.513 RESID 78 (F): CA 59.142 59.142 59.870 -0.728 RESID 78 (F): CB 40.168 40.168 39.259 0.909 RESID 78 (F): H 8.053 8.053 8.019 0.034 RESID 79 (N): N 121.321 121.321 118.568 2.753 RESID 79 (N): HA 4.517 4.517 4.465 0.052 RESID 79 (N): C 176.815 176.815 176.322 0.493 RESID 79 (N): CA 56.452 56.452 55.195 1.257 RESID 79 (N): CB 38.739 38.739 38.091 0.648 RESID 79 (N): H 8.695 8.695 7.616 1.079 RESID 80 (G): N 114.150 114.150 112.536 1.614 RESID 80 (G): C 174.195 174.195 174.667 -0.472 RESID 80 (G): CA 45.646 45.646 45.346 0.300 RESID 80 (G): H 8.646 8.646 8.499 0.147 RESID 81 (K): N 119.318 119.318 121.307 -1.989 RESID 81 (K): HA 5.037 5.037 4.372 0.665 RESID 81 (K): C 176.268 176.268 176.107 0.161 RESID 81 (K): CA 55.996 55.996 56.669 -0.673 RESID 81 (K): CB 33.955 33.955 33.099 0.856 RESID 81 (K): H 8.295 8.295 7.813 0.482 RESID 82 (L): N 127.000 127.000 125.045 1.955 RESID 82 (L): HA 5.230 5.230 4.968 0.262 RESID 82 (L): C 175.347 175.347 175.740 -0.393 RESID 82 (L): CA 53.804 53.804 54.352 -0.548 RESID 82 (L): CB 44.151 44.151 43.439 0.712 RESID 82 (L): H 8.407 8.407 8.329 0.078 RESID 83 (V): N 121.665 121.665 123.437 -1.772 RESID 83 (V): HA 5.840 5.840 5.459 0.381 RESID 83 (V): C 173.417 173.417 174.123 -0.706 RESID 83 (V): CA 59.202 59.202 59.986 -0.784 RESID 83 (V): CB 36.348 36.348 36.372 -0.024 RESID 83 (V): H 8.960 8.960 9.295 -0.335 RESID 84 (A): N 128.017 128.017 126.554 1.463 RESID 84 (A): HA 5.333 5.333 5.674 -0.341 RESID 84 (A): C 175.231 175.231 175.624 -0.393 RESID 84 (A): CA 50.428 50.428 49.838 0.590 RESID 84 (A): CB 24.128 24.128 23.098 1.030 RESID 84 (A): H 9.021 9.021 9.006 0.015 RESID 85 (L): N 124.220 124.220 122.117 2.103 RESID 85 (L): HA 5.612 5.612 5.568 0.044 RESID 85 (L): C 174.454 174.454 175.731 -1.277 RESID 85 (L): CA 52.973 52.973 53.340 -0.367 RESID 85 (L): CB 45.912 45.912 45.434 0.477 RESID 85 (L): H 11.134 11.134 8.941 2.193 RESID 86 (F): N 114.461 114.461 118.382 -3.921 RESID 86 (F): HA 5.222 5.222 5.421 -0.199 RESID 86 (F): C 173.619 173.619 173.909 -0.290 RESID 86 (F): CA 54.678 54.678 54.731 -0.053 RESID 86 (F): CB 42.980 42.980 42.024 0.956 RESID 86 (F): H 8.829 8.829 9.053 -0.224 RESID 87 (G): N 104.437 104.437 106.413 -1.976 RESID 87 (G): C 170.423 170.423 171.642 -1.219 RESID 87 (G): CA 45.930 45.930 45.145 0.784 RESID 87 (G): H 8.496 8.496 8.763 -0.267 RESID 88 (C): N 114.166 114.166 117.020 -2.854 RESID 88 (C): HA 6.003 6.003 4.738 1.265 RESID 88 (C): C 174.425 174.425 173.565 0.860 RESID 88 (C): CA 56.538 56.538 57.767 -1.229 RESID 88 (C): CB 31.301 31.301 31.212 0.089 RESID 88 (C): H 5.354 5.354 7.879 -2.525 RESID 89 (G): N 109.463 109.463 109.574 -0.111 RESID 89 (G): C 173.187 173.187 171.613 1.574 RESID 89 (G): CA 46.443 46.443 45.045 1.398 RESID 89 (G): H 8.404 8.404 8.217 0.187 RESID 90 (D): N 123.090 123.090 118.396 4.694 RESID 90 (D): HA 5.799 5.799 5.242 0.557 RESID 90 (D): C 176.095 176.095 175.607 0.488 RESID 90 (D): CA 52.553 52.553 52.874 -0.321 RESID 90 (D): CB 43.255 43.255 43.791 -0.536 RESID 90 (D): H 8.698 8.698 8.526 0.172 RESID 91 (Q): N 123.780 123.780 122.176 1.604 RESID 91 (Q): HA 3.696 3.696 4.125 -0.429 RESID 91 (Q): C 173.639 173.639 176.032 -2.393 RESID 91 (Q): CA 57.060 57.060 55.695 1.365 RESID 91 (Q): CB 29.441 29.441 29.271 0.170 RESID 91 (Q): H 9.675 9.675 8.390 1.285 RESID 92 (E): N 118.631 118.631 118.916 -0.285 RESID 92 (E): HA 4.591 4.591 4.199 0.392 RESID 92 (E): C 177.247 177.247 176.678 0.569 RESID 92 (E): CA 57.336 57.336 58.188 -0.852 RESID 92 (E): CB 30.770 30.770 30.161 0.609 RESID 92 (E): H 8.396 8.396 7.914 0.482 RESID 93 (D): N 120.889 120.889 117.581 3.308 RESID 93 (D): HA 4.282 4.282 4.590 -0.308 RESID 93 (D): C 175.986 175.986 177.837 -1.851 RESID 93 (D): CA 55.425 55.425 54.895 0.530 RESID 93 (D): CB 40.250 40.250 42.215 -1.964 RESID 93 (D): H 7.779 7.779 8.478 -0.699 RESID 94 (Y): N 117.028 117.028 121.637 -4.609 RESID 94 (Y): HA 4.685 4.685 4.756 -0.071 RESID 94 (Y): C 175.519 175.519 176.119 -0.600 RESID 94 (Y): CA 56.379 56.379 57.302 -0.923 RESID 94 (Y): CB 36.842 36.842 36.509 0.333 RESID 94 (Y): H 6.693 6.693 8.608 -1.915 RESID 95 (A): N 121.950 121.950 123.269 -1.319 RESID 95 (A): HA 4.156 4.156 4.114 0.042 RESID 95 (A): C 179.723 179.723 178.638 1.085 RESID 95 (A): CA 55.923 55.923 54.858 1.065 RESID 95 (A): CB 20.555 20.555 18.715 1.840 RESID 95 (A): H 6.962 6.962 7.726 -0.764 RESID 96 (E): N 115.884 115.884 115.575 0.309 RESID 96 (E): HA 4.306 4.306 4.175 0.131 RESID 96 (E): C 174.684 174.684 175.793 -1.109 RESID 96 (E): CA 56.985 56.985 57.312 -0.327 RESID 96 (E): CB 29.176 29.176 29.321 -0.145 RESID 96 (E): H 9.327 9.327 8.602 0.725 RESID 97 (Y): N 121.836 121.836 113.622 8.214 RESID 97 (Y): HA 5.409 5.409 4.780 0.629 RESID 97 (Y): C 179.953 179.953 175.045 4.908 RESID 97 (Y): CA 56.442 56.442 56.156 0.287 RESID 97 (Y): CB 41.292 41.292 39.143 2.149 RESID 97 (Y): H 8.175 8.175 7.708 0.467 RESID 98 (F): N 124.580 124.580 124.520 0.060 RESID 98 (F): HA 5.137 5.137 4.627 0.510 RESID 98 (F): C 174.742 174.742 175.938 -1.196 RESID 98 (F): CA 58.663 58.663 58.723 -0.060 RESID 98 (F): CB 38.655 38.655 38.639 0.016 RESID 98 (F): H 7.889 7.889 8.073 -0.184 RESID 99 (C): N 120.329 120.329 124.673 -4.344 RESID 99 (C): HA 3.652 3.652 3.712 -0.060 RESID 99 (C): C 175.087 175.087 175.355 -0.268 RESID 99 (C): CA 62.876 62.876 60.133 2.743 RESID 99 (C): CB 24.000 24.000 25.010 -1.010 RESID 99 (C): H 8.617 8.617 8.926 -0.309 RESID 100 (D): N 116.705 116.705 121.933 -5.228 RESID 100 (D): HA 3.945 3.945 4.304 -0.359 RESID 100 (D): C 178.888 178.888 177.041 1.847 RESID 100 (D): CA 58.128 58.128 57.463 0.665 RESID 100 (D): CB 41.950 41.950 41.105 0.845 RESID 100 (D): H 7.104 7.104 8.197 -1.093 RESID 101 (A): N 118.631 118.631 121.088 -2.457 RESID 101 (A): HA 4.151 4.151 4.206 -0.055 RESID 101 (A): C 178.600 178.600 179.410 -0.810 RESID 101 (A): CA 54.397 54.397 54.117 0.280 RESID 101 (A): CB 18.810 18.810 18.567 0.243 RESID 101 (A): H 8.716 8.716 7.687 1.029 RESID 102 (L): N 115.083 115.083 119.013 -3.930 RESID 102 (L): HA 3.614 3.614 3.792 -0.178 RESID 102 (L): C 179.573 179.573 178.976 0.597 RESID 102 (L): CA 57.844 57.844 57.333 0.511 RESID 102 (L): CB 42.714 42.714 41.434 1.280 RESID 102 (L): H 7.171 7.171 7.606 -0.435 RESID 103 (G): N 104.501 104.501 105.374 -0.873 RESID 103 (G): C 175.145 175.145 175.406 -0.261 RESID 103 (G): CA 46.708 46.708 47.429 -0.721 RESID 103 (G): H 7.365 7.365 8.348 -0.983 RESID 104 (T): N 118.860 118.860 118.279 0.581 RESID 104 (T): HA 3.737 3.737 3.884 -0.147 RESID 104 (T): C 176.354 176.354 175.700 0.654 RESID 104 (T): CA 65.799 65.799 66.703 -0.904 RESID 104 (T): CB 67.961 67.961 68.376 -0.415 RESID 104 (T): H 7.343 7.343 7.317 0.026 RESID 105 (I): N 118.663 118.663 120.147 -1.484 RESID 105 (I): HA 3.504 3.504 3.479 0.025 RESID 105 (I): C 177.391 177.391 177.040 0.351 RESID 105 (I): CA 65.550 65.550 64.279 1.271 RESID 105 (I): CB 37.750 37.750 37.466 0.284 RESID 105 (I): H 7.589 7.589 7.208 0.381 RESID 106 (R): N 126.041 126.041 120.774 5.267 RESID 106 (R): HA 3.580 3.580 3.763 -0.183 RESID 106 (R): C 176.614 176.614 178.097 -1.483 RESID 106 (R): CA 60.267 60.267 60.107 0.160 RESID 106 (R): CB 27.316 27.316 29.954 -2.638 RESID 106 (R): H 7.307 7.307 8.002 -0.695 RESID 107 (D): N 117.480 117.480 118.289 -0.809 RESID 107 (D): HA 4.348 4.348 4.406 -0.058 RESID 107 (D): C 177.189 177.189 177.407 -0.218 RESID 107 (D): CA 56.500 56.500 56.615 -0.115 RESID 107 (D): CB 39.674 39.674 40.628 -0.954 RESID 107 (D): H 8.202 8.202 8.121 0.081 RESID 108 (I): N 117.715 117.715 118.237 -0.522 RESID 108 (I): HA 3.856 3.856 3.969 -0.113 RESID 108 (I): C 178.427 178.427 177.602 0.825 RESID 108 (I): CA 63.977 63.977 63.322 0.656 RESID 108 (I): CB 39.451 39.451 39.018 0.433 RESID 108 (I): H 7.107 7.107 7.421 -0.314 RESID 109 (I): N 111.534 111.534 118.468 -6.934 RESID 109 (I): HA 3.735 3.735 3.239 0.496 RESID 109 (I): C 177.305 177.305 177.194 0.111 RESID 109 (I): CA 64.605 64.605 64.897 -0.292 RESID 109 (I): CB 37.411 37.411 37.296 0.115 RESID 109 (I): H 7.501 7.501 8.259 -0.758 RESID 110 (E): N 127.123 127.123 122.406 4.717 RESID 110 (E): HA 4.298 4.298 4.247 0.051 RESID 110 (E): C 177.391 177.391 177.238 0.153 RESID 110 (E): CA 62.331 62.331 60.286 2.045 RESID 110 (E): CB 27.848 27.848 28.468 -0.620 RESID 110 (E): H 8.867 8.867 8.364 0.503 RESID 111 (P): HA 4.616 4.616 4.334 0.282 RESID 111 (P): C 177.417 177.417 177.906 -0.489 RESID 111 (P): CA 65.235 65.235 64.813 0.422 RESID 111 (P): CB 31.035 31.035 31.243 -0.208 RESID 112 (R): N 114.612 114.612 116.414 -1.802 RESID 112 (R): HA 4.568 4.568 4.350 0.218 RESID 112 (R): C 175.792 175.792 176.416 -0.624 RESID 112 (R): CA 55.741 55.741 55.556 0.185 RESID 112 (R): CB 30.504 30.504 29.832 0.672 RESID 112 (R): H 6.542 6.542 7.776 -1.234 RESID 113 (G): N 106.474 106.474 105.233 1.241 RESID 113 (G): C 174.347 174.347 173.853 0.494 RESID 113 (G): CA 45.640 45.640 45.042 0.598 RESID 113 (G): H 7.845 7.845 7.921 -0.076 RESID 114 (A): N 122.280 122.280 123.900 -1.620 RESID 114 (A): HA 4.279 4.279 4.899 -0.620 RESID 114 (A): C 176.785 176.785 177.083 -0.298 RESID 114 (A): CA 53.391 53.391 52.347 1.044 RESID 114 (A): CB 19.612 19.612 19.768 -0.156 RESID 114 (A): H 7.535 7.535 8.147 -0.612 RESID 115 (T): N 120.909 120.909 119.974 0.935 RESID 115 (T): HA 4.478 4.478 4.652 -0.174 RESID 115 (T): C 172.963 172.963 173.544 -0.581 RESID 115 (T): CA 62.825 62.825 62.905 -0.080 RESID 115 (T): CB 69.501 69.501 69.294 0.207 RESID 115 (T): H 7.902 7.902 8.931 -1.029 RESID 116 (I): N 129.162 129.162 128.631 0.531 RESID 116 (I): HA 5.297 5.297 5.098 0.199 RESID 116 (I): C 177.056 177.056 176.252 0.804 RESID 116 (I): CA 60.523 60.523 60.503 0.020 RESID 116 (I): CB 38.300 38.300 39.023 -0.723 RESID 116 (I): H 8.784 8.784 8.600 0.184 RESID 117 (V): N 122.981 122.981 119.585 3.396 RESID 117 (V): HA 4.594 4.594 4.942 -0.348 RESID 117 (V): C 175.190 175.190 176.109 -0.919 RESID 117 (V): CA 58.929 58.929 59.309 -0.380 RESID 117 (V): CB 32.364 32.364 34.552 -2.188 RESID 117 (V): H 8.812 8.812 8.876 -0.064 RESID 118 (G): N 108.558 108.558 106.873 1.685 RESID 118 (G): C 175.792 175.792 174.440 1.352 RESID 118 (G): CA 47.746 47.746 45.863 1.883 RESID 118 (G): H 9.297 9.297 8.607 0.690 RESID 119 (H): N 118.402 118.402 117.145 1.257 RESID 119 (H): HA 4.772 4.772 4.803 -0.031 RESID 119 (H): C 175.866 175.866 174.623 1.243 RESID 119 (H): CA 55.602 55.602 55.190 0.412 RESID 119 (H): CB 28.856 28.856 29.402 -0.546 RESID 119 (H): H 8.901 8.901 7.946 0.955 RESID 120 (W): N 124.300 124.300 127.146 -2.846 RESID 120 (W): HA 6.293 6.293 5.308 0.985 RESID 120 (W): C 173.113 173.113 174.428 -1.315 RESID 120 (W): CA 53.504 53.504 53.923 -0.419 RESID 120 (W): CB 35.286 35.286 32.672 2.614 RESID 120 (W): H 8.455 8.455 9.022 -0.567 RESID 121 (P): HA 4.597 4.597 4.215 0.382 RESID 121 (P): C 176.243 176.243 176.349 -0.106 RESID 121 (P): CA 63.450 63.450 62.601 0.849 RESID 121 (P): CB 32.097 32.097 31.759 0.338 RESID 122 (T): N 110.568 110.568 116.788 -6.220 RESID 122 (T): HA 4.232 4.232 4.347 -0.115 RESID 122 (T): C 176.424 176.424 175.367 1.057 RESID 122 (T): CA 62.079 62.079 61.828 0.251 RESID 122 (T): CB 68.758 68.758 68.451 0.307 RESID 122 (T): H 7.560 7.560 8.417 -0.857 RESID 123 (A): N 126.038 126.038 122.520 3.518 RESID 123 (A): HA 4.269 4.269 3.922 0.347 RESID 123 (A): C 178.862 178.862 177.942 0.920 RESID 123 (A): CA 53.882 53.882 53.033 0.849 RESID 123 (A): CB 18.284 18.284 16.859 1.425 RESID 123 (A): H 7.144 7.144 8.095 -0.951 RESID 124 (G): N 111.468 111.468 104.533 6.935 RESID 124 (G): C 173.775 173.775 174.862 -1.087 RESID 124 (G): CA 45.381 45.381 44.764 0.617 RESID 124 (G): H 9.058 9.058 8.250 0.808 RESID 125 (Y): N 119.088 119.088 120.586 -1.498 RESID 125 (Y): HA 4.942 4.942 3.840 1.102 RESID 125 (Y): C 175.581 175.581 176.505 -0.924 RESID 125 (Y): CA 56.762 56.762 60.753 -3.991 RESID 125 (Y): CB 40.550 40.550 37.652 2.898 RESID 125 (Y): H 8.008 8.008 7.851 0.157 RESID 126 (H): N 121.799 121.799 116.326 5.473 RESID 126 (H): HA 5.013 5.013 4.093 0.920 RESID 126 (H): C 171.969 171.969 172.780 -0.811 RESID 126 (H): CA 54.147 54.147 56.458 -2.311 RESID 126 (H): CB 28.387 28.387 28.464 -0.077 RESID 126 (H): H 9.512 9.512 8.160 1.352 RESID 127 (F): N 117.258 117.258 114.865 2.393 RESID 127 (F): HA 4.923 4.923 4.259 0.664 RESID 127 (F): C 172.722 172.722 175.670 -2.948 RESID 127 (F): CA 55.300 55.300 55.723 -0.423 RESID 127 (F): CB 39.754 39.754 40.391 -0.637 RESID 127 (F): H 7.397 7.397 6.527 0.870 RESID 128 (E): N 120.484 120.484 119.641 0.843 RESID 128 (E): HA 4.363 4.363 4.334 0.029 RESID 128 (E): C 176.033 176.033 176.278 -0.245 RESID 128 (E): CA 57.068 57.068 57.660 -0.592 RESID 128 (E): CB 31.832 31.832 30.884 0.948 RESID 128 (E): H 8.492 8.492 8.748 -0.256 RESID 129 (A): N 123.500 123.500 121.138 2.362 RESID 129 (A): HA 4.698 4.698 4.780 -0.082 RESID 129 (A): C 174.016 174.016 175.059 -1.043 RESID 129 (A): CA 52.454 52.454 52.448 0.006 RESID 129 (A): CB 22.003 22.003 21.640 0.363 RESID 129 (A): H 9.155 9.155 8.276 0.879 RESID 130 (S): N 110.807 110.807 117.907 -7.100 RESID 130 (S): HA 4.942 4.942 5.045 -0.103 RESID 130 (S): C 176.665 176.665 174.791 1.874 RESID 130 (S): CA 57.471 57.471 57.894 -0.423 RESID 130 (S): CB 67.205 67.205 65.382 1.823 RESID 130 (S): H 8.101 8.101 8.394 -0.293 RESID 131 (K): N 129.963 129.963 126.172 3.791 RESID 131 (K): HA 4.449 4.449 4.262 0.187 RESID 131 (K): C 176.533 176.533 177.712 -1.179 RESID 131 (K): CA 56.900 56.900 57.185 -0.285 RESID 131 (K): CB 32.629 32.629 32.178 0.451 RESID 131 (K): H 9.690 9.690 8.763 0.927 RESID 132 (G): N 107.870 107.870 105.544 2.326 RESID 132 (G): C 173.354 173.354 174.014 -0.660 RESID 132 (G): CA 45.646 45.646 44.752 0.894 RESID 132 (G): H 9.187 9.187 8.179 1.008 RESID 133 (L): N 119.088 119.088 121.518 -2.430 RESID 133 (L): HA 4.643 4.643 4.150 0.493 RESID 133 (L): C 177.748 177.748 176.348 1.400 RESID 133 (L): CA 55.476 55.476 55.682 -0.206 RESID 133 (L): CB 40.504 40.504 41.693 -1.189 RESID 133 (L): H 7.098 7.098 7.501 -0.403 RESID 134 (A): N 125.720 125.720 127.467 -1.747 RESID 134 (A): HA 4.237 4.237 4.421 -0.184 RESID 134 (A): C 176.695 176.695 177.120 -0.425 RESID 134 (A): CA 52.288 52.288 52.476 -0.188 RESID 134 (A): CB 19.612 19.612 20.577 -0.965 RESID 134 (A): H 9.154 9.154 8.958 0.196 RESID 135 (D): N 114.952 114.952 116.966 -2.014 RESID 135 (D): HA 4.529 4.529 4.797 -0.268 RESID 135 (D): C 175.130 175.130 175.818 -0.688 RESID 135 (D): CA 52.960 52.960 53.278 -0.318 RESID 135 (D): CB 40.528 40.528 43.724 -3.196 RESID 135 (D): H 8.299 8.299 7.756 0.543 RESID 136 (D): N 114.870 114.870 121.008 -6.138 RESID 136 (D): HA 4.335 4.335 4.249 0.086 RESID 136 (D): C 176.303 176.303 176.158 0.145 RESID 136 (D): CA 57.844 57.844 56.274 1.570 RESID 136 (D): CB 40.864 40.864 40.924 -0.060 RESID 136 (D): H 8.433 8.433 8.670 -0.237 RESID 137 (D): N 113.709 113.709 114.849 -1.140 RESID 137 (D): HA 4.831 4.831 4.677 0.154 RESID 137 (D): C 176.514 176.514 174.782 1.732 RESID 137 (D): CA 53.317 53.317 53.624 -0.307 RESID 137 (D): CB 42.458 42.458 42.322 0.136 RESID 137 (D): H 8.232 8.232 8.272 -0.040 RESID 138 (H): N 117.829 117.829 117.893 -0.064 RESID 138 (H): HA 5.282 5.282 5.118 0.164 RESID 138 (H): C 175.130 175.130 174.019 1.111 RESID 138 (H): CA 56.599 56.599 55.233 1.366 RESID 138 (H): CB 32.000 32.000 32.999 -0.999 RESID 138 (H): H 7.764 7.764 7.691 0.073 RESID 139 (F): N 123.553 123.553 121.685 1.868 RESID 139 (F): HA 5.019 5.019 4.795 0.224 RESID 139 (F): C 177.477 177.477 177.437 0.040 RESID 139 (F): CA 58.559 58.559 58.744 -0.185 RESID 139 (F): CB 42.872 42.872 39.810 3.062 RESID 139 (F): H 9.955 9.955 9.692 0.263 RESID 140 (V): N 119.420 119.420 121.167 -1.747 RESID 140 (V): HA 3.678 3.678 4.010 -0.332 RESID 140 (V): C 173.023 173.023 175.411 -2.388 RESID 140 (V): CA 62.117 62.117 64.451 -2.334 RESID 140 (V): CB 32.536 32.536 32.279 0.257 RESID 140 (V): H 9.178 9.178 8.951 0.227 RESID 141 (G): N 105.680 105.680 103.362 2.318 RESID 141 (G): C 171.284 171.284 172.789 -1.505 RESID 141 (G): CA 44.721 44.721 43.894 0.827 RESID 141 (G): H 6.837 6.837 7.514 -0.677 RESID 142 (L): N 118.516 118.516 120.604 -2.088 RESID 142 (L): HA 3.047 3.047 3.614 -0.567 RESID 142 (L): C 173.725 173.725 174.909 -1.184 RESID 142 (L): CA 55.704 55.704 54.639 1.065 RESID 142 (L): CB 38.739 38.739 41.508 -2.769 RESID 142 (L): H 7.423 7.423 7.909 -0.486 RESID 143 (A): N 128.382 128.382 129.491 -1.109 RESID 143 (A): HA 4.474 4.474 4.592 -0.118 RESID 143 (A): C 175.685 175.685 176.450 -0.765 RESID 143 (A): CA 49.631 49.631 49.824 -0.193 RESID 143 (A): CB 19.847 19.847 20.167 -0.320 RESID 143 (A): H 5.414 5.414 7.562 -2.148 RESID 144 (I): N 126.754 126.754 126.724 0.030 RESID 144 (I): HA 4.315 4.315 4.022 0.293 RESID 144 (I): C 173.725 173.725 175.282 -1.557 RESID 144 (I): CA 56.721 56.721 61.729 -5.008 RESID 144 (I): CB 37.630 37.630 39.436 -1.806 RESID 144 (I): H 8.849 8.849 8.169 0.680 RESID 145 (D): N 125.518 125.518 121.863 3.655 RESID 145 (D): HA 5.796 5.796 4.438 1.358 RESID 145 (D): C 176.830 176.830 174.563 2.267 RESID 145 (D): CA 52.553 52.553 55.409 -2.856 RESID 145 (D): CB 43.502 43.502 41.465 2.037 RESID 145 (D): H 8.088 8.088 8.654 -0.566 RESID 146 (E): N 125.475 125.475 122.555 2.920 RESID 146 (E): HA 4.663 4.663 4.536 0.127 RESID 146 (E): C 177.132 177.132 174.899 2.233 RESID 146 (E): CA 56.273 56.273 56.497 -0.224 RESID 146 (E): CB 32.250 32.250 30.768 1.482 RESID 146 (E): H 8.390 8.390 8.508 -0.118 RESID 147 (D): N 120.137 120.137 119.197 0.940 RESID 147 (D): HA 4.567 4.567 4.636 -0.069 RESID 147 (D): C 178.126 178.126 174.265 3.861 RESID 147 (D): CA 58.001 58.001 55.092 2.909 RESID 147 (D): CB 43.250 43.250 43.456 -0.206 RESID 147 (D): H 8.599 8.599 8.777 -0.178 RESID 148 (R): N 115.655 115.655 120.284 -4.629 RESID 148 (R): HA 4.698 4.698 4.526 0.172 RESID 148 (R): C 177.704 177.704 174.201 3.503 RESID 148 (R): CA 52.960 52.960 56.342 -3.382 RESID 148 (R): CB 30.814 30.814 30.879 -0.065 RESID 148 (R): H 9.762 9.762 7.933 1.829 RESID 149 (Q): N 116.313 116.313 120.339 -4.026 RESID 149 (Q): HA 5.299 5.299 3.982 1.317 RESID 149 (Q): C 175.142 175.142 173.640 1.502 RESID 149 (Q): CA 53.401 53.401 56.092 -2.691 RESID 149 (Q): CB 30.841 30.841 28.033 2.808 RESID 149 (Q): H 7.622 7.622 8.549 -0.927 RESID 150 (P): HA 4.681 4.681 4.473 0.208 RESID 150 (P): C 179.483 179.483 176.422 3.061 RESID 150 (P): CA 65.326 65.326 62.962 2.364 RESID 150 (P): CB 30.652 30.652 32.306 -1.654 RESID 151 (E): N 122.981 122.981 120.818 2.163 RESID 151 (E): HA 4.401 4.401 4.400 0.001 RESID 151 (E): C 177.041 177.041 176.120 0.921 RESID 151 (E): CA 58.398 58.398 56.626 1.772 RESID 151 (E): CB 27.582 27.582 30.105 -2.523 RESID 151 (E): H 10.520 10.520 8.329 2.191 RESID 152 (L): N 120.119 120.119 121.164 -1.045 RESID 152 (L): HA 4.691 4.691 4.674 0.017 RESID 152 (L): C 177.222 177.222 177.352 -0.130 RESID 152 (L): CA 54.309 54.309 54.242 0.067 RESID 152 (L): CB 41.935 41.935 42.042 -0.107 RESID 152 (L): H 7.589 7.589 7.858 -0.269 RESID 153 (T): N 119.637 119.637 117.053 2.584 RESID 153 (T): HA 3.592 3.592 3.917 -0.325 RESID 153 (T): C 174.178 174.178 176.221 -2.043 RESID 153 (T): CA 67.960 67.960 66.761 1.199 RESID 153 (T): CB 69.023 69.023 68.593 0.430 RESID 153 (T): H 7.469 7.469 8.063 -0.594 RESID 154 (A): N 123.665 123.665 122.313 1.352 RESID 154 (A): HA 3.888 3.888 4.082 -0.194 RESID 154 (A): C 180.417 180.417 179.330 1.087 RESID 154 (A): CA 56.538 56.538 54.908 1.629 RESID 154 (A): CB 17.222 17.222 18.438 -1.216 RESID 154 (A): H 9.077 9.077 8.671 0.406 RESID 155 (E): N 119.661 119.661 118.701 0.960 RESID 155 (E): HA 4.252 4.252 4.095 0.157 RESID 155 (E): C 178.518 178.518 178.963 -0.445 RESID 155 (E): CA 58.818 58.818 59.058 -0.240 RESID 155 (E): CB 29.707 29.707 29.159 0.548 RESID 155 (E): H 8.647 8.647 7.922 0.725 RESID 156 (R): N 120.739 120.739 120.181 0.558 RESID 156 (R): HA 4.218 4.218 4.283 -0.065 RESID 156 (R): C 177.252 177.252 179.000 -1.748 RESID 156 (R): CA 60.469 60.469 59.386 1.083 RESID 156 (R): CB 31.023 31.023 30.350 0.673 RESID 156 (R): H 8.129 8.129 8.240 -0.111 RESID 157 (V): N 117.372 117.372 117.272 0.100 RESID 157 (V): HA 3.319 3.319 3.856 -0.537 RESID 157 (V): C 177.192 177.192 177.612 -0.420 RESID 157 (V): CA 67.400 67.400 66.043 1.357 RESID 157 (V): CB 31.832 31.832 30.781 1.051 RESID 157 (V): H 8.578 8.578 8.231 0.347 RESID 158 (E): N 118.631 118.631 122.227 -3.596 RESID 158 (E): HA 4.197 4.197 3.994 0.203 RESID 158 (E): C 179.995 179.995 179.020 0.975 RESID 158 (E): CA 59.738 59.738 60.470 -0.732 RESID 158 (E): CB 29.177 29.177 29.234 -0.057 RESID 158 (E): H 8.046 8.046 8.281 -0.235 RESID 159 (K): N 118.860 118.860 119.189 -0.329 RESID 159 (K): HA 4.186 4.186 4.131 0.055 RESID 159 (K): C 179.844 179.844 179.524 0.320 RESID 159 (K): CA 59.995 59.995 59.356 0.638 RESID 159 (K): CB 33.692 33.692 32.634 1.058 RESID 159 (K): H 8.522 8.522 8.283 0.239 RESID 160 (W): N 125.100 125.100 121.596 3.504 RESID 160 (W): HA 4.370 4.370 4.645 -0.275 RESID 160 (W): C 178.006 178.006 177.792 0.214 RESID 160 (W): CA 62.814 62.814 61.166 1.648 RESID 160 (W): CB 28.792 28.792 29.557 -0.765 RESID 160 (W): H 9.076 9.076 8.266 0.810 RESID 161 (V): N 118.402 118.402 119.858 -1.456 RESID 161 (V): HA 3.370 3.370 3.178 0.192 RESID 161 (V): C 179.392 179.392 178.126 1.266 RESID 161 (V): CA 67.004 67.004 66.701 0.303 RESID 161 (V): CB 30.350 30.350 31.281 -0.931 RESID 161 (V): H 9.024 9.024 8.634 0.390 RESID 162 (K): N 123.209 123.209 118.744 4.465 RESID 162 (K): HA 4.002 4.002 3.991 0.011 RESID 162 (K): C 178.759 178.759 178.952 -0.193 RESID 162 (K): CA 60.372 60.372 59.628 0.744 RESID 162 (K): CB 32.364 32.364 32.246 0.118 RESID 162 (K): H 7.820 7.820 8.199 -0.379 RESID 163 (Q): N 121.722 121.722 118.033 3.689 RESID 163 (Q): HA 4.190 4.190 4.091 0.099 RESID 163 (Q): C 179.935 179.935 178.061 1.874 RESID 163 (Q): CA 59.726 59.726 58.334 1.393 RESID 163 (Q): CB 29.022 29.022 28.546 0.476 RESID 163 (Q): H 8.126 8.126 7.607 0.519 RESID 164 (I): N 114.390 114.390 118.394 -4.004 RESID 164 (I): HA 3.990 3.990 3.746 0.244 RESID 164 (I): C 178.156 178.156 177.689 0.467 RESID 164 (I): CA 65.176 65.176 63.800 1.376 RESID 164 (I): CB 37.678 37.678 37.389 0.289 RESID 164 (I): H 9.110 9.110 8.000 1.110 RESID 165 (S): N 119.660 119.660 116.678 2.982 RESID 165 (S): HA 3.976 3.976 4.013 -0.037 RESID 165 (S): C 176.438 176.438 176.741 -0.303 RESID 165 (S): CA 63.180 63.180 61.950 1.230 RESID 165 (S): CB 62.383 62.383 62.733 -0.350 RESID 165 (S): H 8.278 8.278 8.421 -0.143 RESID 166 (E): N 122.290 122.290 122.140 0.150 RESID 166 (E): HA 4.210 4.210 4.115 0.095 RESID 166 (E): C 179.965 179.965 179.034 0.931 RESID 166 (E): CA 59.195 59.195 58.482 0.713 RESID 166 (E): CB 29.244 29.244 29.100 0.144 RESID 166 (E): H 7.345 7.345 7.708 -0.363 RESID 167 (E): N 120.787 120.787 120.276 0.511 RESID 167 (E): HA 3.939 3.939 3.942 -0.003 RESID 167 (E): C 178.518 178.518 178.027 0.491 RESID 167 (E): CA 60.000 60.000 58.555 1.445 RESID 167 (E): CB 30.800 30.800 29.805 0.995 RESID 167 (E): H 8.413 8.413 8.145 0.268 RESID 168 (L): N 115.420 115.420 115.947 -0.527 RESID 168 (L): HA 4.137 4.137 4.311 -0.174 RESID 168 (L): C 175.896 175.896 176.376 -0.480 RESID 168 (L): CA 54.780 54.780 54.656 0.124 RESID 168 (L): CB 43.300 43.300 42.195 1.105 RESID 168 (L): H 8.553 8.553 7.833 0.720 RESID 169 (H): N 113.347 113.347 113.861 -0.514 RESID 169 (H): HA 4.351 4.351 4.324 0.027 RESID 169 (H): C 175.835 175.835 175.248 0.587 RESID 169 (H): CA 56.273 56.273 57.428 -1.155 RESID 169 (H): CB 25.722 25.722 26.878 -1.156 RESID 169 (H): H 7.550 7.550 7.448 0.102 RESID 170 (L): N 117.250 117.250 118.545 -1.295 RESID 170 (L): HA 4.003 4.003 4.139 -0.136 RESID 170 (L): C 178.096 178.096 177.944 0.152 RESID 170 (L): CA 57.968 57.968 57.392 0.576 RESID 170 (L): CB 41.858 41.858 42.166 -0.308 RESID 170 (L): H 8.069 8.069 8.266 -0.197 RESID 171 (D): N 117.300 117.300 120.015 -2.715 RESID 171 (D): HA 4.335 4.335 4.275 0.060 RESID 171 (D): C 177.915 177.915 178.295 -0.380 RESID 171 (D): CA 56.690 56.690 58.012 -1.322 RESID 171 (D): CB 40.060 40.060 40.748 -0.688 RESID 171 (D): H 8.732 8.732 8.426 0.306 RESID 172 (E): N 119.203 119.203 116.467 2.736 RESID 172 (E): HA 4.227 4.227 4.192 0.035 RESID 172 (E): C 178.277 178.277 177.338 0.939 RESID 172 (E): CA 58.132 58.132 58.396 -0.264 RESID 172 (E): CB 30.000 30.000 29.481 0.519 RESID 172 (E): H 7.804 7.804 8.751 -0.947 RESID 173 (I): N 119.519 119.519 116.836 2.683 RESID 173 (I): HA 4.053 4.053 4.144 -0.091 RESID 173 (I): C 178.006 178.006 178.221 -0.215 RESID 173 (I): CA 63.600 63.600 63.195 0.405 RESID 173 (I): CB 39.000 39.000 39.514 -0.514 RESID 173 (I): H 7.787 7.787 7.584 0.203 RESID 174 (L): N 121.260 121.260 117.888 3.372 RESID 174 (L): HA 4.286 4.286 4.335 -0.049 RESID 174 (L): C 177.704 177.704 177.540 0.164 RESID 174 (L): CA 56.273 56.273 57.502 -1.229 RESID 174 (L): CB 42.459 42.459 42.358 0.100 RESID 174 (L): H 8.241 8.241 8.577 -0.336 RESID 175 (N): N 118.280 118.280 117.402 0.878 RESID 175 (N): HA 4.829 4.829 4.816 0.013 RESID 175 (N): C 173.846 173.846 175.239 -1.393 RESID 175 (N): CA 53.222 53.222 51.650 1.572 RESID 175 (N): CB 39.271 39.271 39.249 0.022 RESID 175 (N): H 7.883 7.883 8.030 -0.147 N HA C CA CB H RESID 3 (I): 3.195 -0.191 0.284 1.969 -0.515 -0.023 RESID 4 (T): -2.696 0.091 -1.058 0.872 -0.539 0.217 RESID 5 (G): 3.567 ----- -1.275 0.284 ----- -0.242 RESID 6 (I): 0.147 0.760 0.879 -1.196 -0.475 0.046 RESID 7 (F): 0.723 -0.204 -0.693 -0.264 -0.125 0.141 RESID 8 (F): 0.513 0.222 -2.696 -0.440 0.734 -0.193 RESID 9 (G): 2.560 ----- -0.181 0.042 ----- -1.055 RESID 10 (S): 0.409 -0.012 0.598 0.346 -0.050 0.412 RESID 11 (D): -17.215 0.225 1.798 0.375 -0.969 2.659 RESID 12 (T): 0.205 0.349 -0.082 -1.913 -0.641 1.148 RESID 13 (G): 2.469 ----- 1.407 0.795 ----- -0.414 RESID 14 (N): 10.162 0.192 2.067 1.434 -1.877 2.569 RESID 15 (T): 5.150 0.254 0.875 1.065 -0.722 3.449 RESID 16 (E): -1.907 -0.646 -1.571 -0.063 -0.749 -1.394 RESID 17 (N): -0.345 -0.101 0.547 0.166 -0.633 -0.190 RESID 18 (I): -0.798 -0.013 -0.054 -1.223 -2.092 0.094 RESID 19 (A): 0.785 -0.162 -0.743 0.057 0.655 -0.242 RESID 20 (K): -2.299 -0.160 0.450 0.502 -0.249 -0.137 RESID 21 (M): 5.058 -0.063 0.968 0.014 1.739 0.180 RESID 22 (I): 1.855 -0.249 0.009 -0.192 0.359 0.120 RESID 23 (Q): -0.726 -0.376 -1.292 0.301 -0.746 -0.287 RESID 24 (K): 0.396 -0.095 -1.103 0.457 0.437 -0.160 RESID 25 (Q): 0.282 -0.073 0.151 -0.009 0.051 -0.022 RESID 26 (L): 1.837 -0.242 -0.173 1.356 0.677 0.095 RESID 27 (G): 1.321 ----- 0.999 -0.409 ----- 0.093 RESID 28 (K): 3.061 0.073 -0.126 0.928 -0.411 0.235 RESID 29 (D): 1.839 0.015 -1.260 -0.445 -0.989 0.640 RESID 30 (V): 0.873 -0.052 0.076 0.728 -0.877 -0.116 RESID 31 (A): 3.393 0.400 0.405 0.036 1.049 -0.097 RESID 32 (D): 1.343 -0.125 0.803 0.059 -0.780 -0.487 RESID 33 (V): -1.074 -0.194 -0.119 0.651 -0.496 0.138 RESID 34 (H): 1.478 -0.388 -0.538 -1.409 -1.083 0.006 RESID 35 (D): 3.182 -0.157 2.296 -2.475 -0.020 0.054 RESID 36 (I): -20.483 0.206 -1.292 -3.443 2.209 1.469 RESID 37 (A): 1.449 0.096 0.117 -0.594 0.855 0.276 RESID 38 (K): -1.862 0.395 -0.665 -2.568 0.451 -0.188 RESID 39 (S): 1.544 0.541 -1.865 0.093 1.126 -0.388 RESID 40 (S): 3.707 0.111 0.300 -1.143 1.292 1.139 RESID 41 (K): -0.440 -0.251 -0.913 1.180 0.892 0.350 RESID 42 (E): 0.309 0.010 0.485 1.654 -0.601 0.162 RESID 43 (D): -1.251 0.010 -0.344 1.258 -0.226 0.145 RESID 44 (L): -1.267 -0.083 -0.583 1.900 0.619 -0.899 RESID 45 (E): -3.374 -0.334 -0.137 0.315 1.090 -0.137 RESID 46 (A): -1.431 -0.016 -0.905 -0.057 -0.098 -0.326 RESID 47 (Y): -1.311 0.159 0.611 -1.129 1.890 -0.205 RESID 48 (D): 0.161 0.238 -0.959 0.003 -0.497 0.612 RESID 49 (I): 0.433 0.036 0.361 1.773 2.164 -0.181 RESID 50 (L): 0.909 0.223 -0.606 -0.822 1.714 0.073 RESID 51 (L): 0.086 0.440 0.569 -0.807 -1.738 0.031 RESID 52 (L): -1.281 0.092 -1.595 -0.628 -3.201 -0.171 RESID 53 (G): -0.949 ----- 3.032 -0.244 ----- -0.044 RESID 54 (I): 2.367 0.516 ----- -1.003 1.215 0.756 RESID 55 (P): ----- 0.423 -1.850 -0.369 0.332 ----- RESID 56 (T): -3.716 -0.260 -2.332 -0.261 -0.621 -1.606 RESID 57 (W): 4.954 -1.850 -2.872 -0.676 2.852 0.036 RESID 58 (Y): -2.614 0.403 -1.372 -1.122 -0.575 -2.450 RESID 59 (Y): -6.501 -0.805 1.215 2.156 -4.972 -0.288 RESID 60 (G): -3.567 ----- -0.037 0.548 ----- 0.241 RESID 61 (E): 1.886 -0.410 0.231 1.339 -2.913 0.090 RESID 62 (A): -1.024 -0.312 -0.977 -0.213 1.159 0.091 RESID 63 (Q): 2.252 -0.574 -0.827 2.050 ----- -2.420 RESID 64 (C): 4.845 0.099 -1.262 -1.353 0.746 -0.137 RESID 65 (D): 0.114 0.150 1.881 0.785 1.155 -1.314 RESID 66 (W): 3.094 -0.065 -0.602 1.538 0.306 -0.010 RESID 67 (D): 0.218 -0.097 1.897 0.415 1.661 0.136 RESID 68 (D): -2.289 -0.096 -0.100 0.436 -0.312 0.137 RESID 69 (F): 2.433 -0.033 0.761 -0.843 1.257 0.153 RESID 70 (F): 2.568 0.606 -0.342 -2.397 -0.722 0.012 RESID 71 (P): ----- 0.042 1.622 1.366 -0.275 ----- RESID 72 (T): 0.669 -0.353 -0.060 0.945 -1.411 -0.064 RESID 73 (L): 1.565 -0.217 0.492 0.048 1.354 -0.136 RESID 74 (E): -3.129 -0.407 -0.362 -0.391 0.642 0.107 RESID 75 (E): -1.709 0.064 0.130 -0.661 -0.042 -0.182 RESID 76 (I): 2.561 -0.144 -1.373 -0.688 0.250 0.139 RESID 77 (D): -1.986 -0.012 0.689 1.129 1.139 -0.598 RESID 78 (F): 0.923 -0.123 -0.513 -0.728 0.909 0.034 RESID 79 (N): 2.753 0.052 0.493 1.257 0.648 1.079 RESID 80 (G): 1.614 ----- -0.472 0.300 ----- 0.147 RESID 81 (K): -1.989 0.665 0.161 -0.673 0.856 0.482 RESID 82 (L): 1.955 0.262 -0.393 -0.548 0.712 0.078 RESID 83 (V): -1.772 0.381 -0.706 -0.784 -0.024 -0.335 RESID 84 (A): 1.463 -0.341 -0.393 0.590 1.030 0.015 RESID 85 (L): 2.103 0.044 -1.277 -0.367 0.477 2.193 RESID 86 (F): -3.921 -0.199 -0.290 -0.053 0.956 -0.224 RESID 87 (G): -1.976 ----- -1.219 0.784 ----- -0.267 RESID 88 (C): -2.854 1.265 0.860 -1.229 0.089 -2.525 RESID 89 (G): -0.111 ----- 1.574 1.398 ----- 0.187 RESID 90 (D): 4.694 0.557 0.488 -0.321 -0.536 0.172 RESID 91 (Q): 1.604 -0.429 -2.393 1.365 0.170 1.285 RESID 92 (E): -0.285 0.392 0.569 -0.852 0.609 0.482 RESID 93 (D): 3.308 -0.308 -1.851 0.530 -1.964 -0.699 RESID 94 (Y): -4.609 -0.071 -0.600 -0.923 0.333 -1.915 RESID 95 (A): -1.319 0.042 1.085 1.065 1.840 -0.764 RESID 96 (E): 0.309 0.131 -1.109 -0.327 -0.145 0.725 RESID 97 (Y): 8.214 0.629 4.908 0.287 2.149 0.467 RESID 98 (F): 0.060 0.510 -1.196 -0.060 0.016 -0.184 RESID 99 (C): -4.344 -0.060 -0.268 2.743 -1.010 -0.309 RESID 100 (D): -5.228 -0.359 1.847 0.665 0.845 -1.093 RESID 101 (A): -2.457 -0.055 -0.810 0.280 0.243 1.029 RESID 102 (L): -3.930 -0.178 0.597 0.511 1.280 -0.435 RESID 103 (G): -0.873 ----- -0.261 -0.721 ----- -0.983 RESID 104 (T): 0.581 -0.147 0.654 -0.904 -0.415 0.026 RESID 105 (I): -1.484 0.025 0.351 1.271 0.284 0.381 RESID 106 (R): 5.267 -0.183 -1.483 0.160 -2.638 -0.695 RESID 107 (D): -0.809 -0.058 -0.218 -0.115 -0.954 0.081 RESID 108 (I): -0.522 -0.113 0.825 0.656 0.433 -0.314 RESID 109 (I): -6.934 0.496 0.111 -0.292 0.115 -0.758 RESID 110 (E): 4.717 0.051 0.153 2.045 -0.620 0.503 RESID 111 (P): ----- 0.282 -0.489 0.422 -0.208 ----- RESID 112 (R): -1.802 0.218 -0.624 0.185 0.672 -1.234 RESID 113 (G): 1.241 ----- 0.494 0.598 ----- -0.076 RESID 114 (A): -1.620 -0.620 -0.298 1.044 -0.156 -0.612 RESID 115 (T): 0.935 -0.174 -0.581 -0.080 0.207 -1.029 RESID 116 (I): 0.531 0.199 0.804 0.020 -0.723 0.184 RESID 117 (V): 3.396 -0.348 -0.919 -0.380 -2.188 -0.064 RESID 118 (G): 1.685 ----- 1.352 1.883 ----- 0.690 RESID 119 (H): 1.257 -0.031 1.243 0.412 -0.546 0.955 RESID 120 (W): -2.846 0.985 -1.315 -0.419 2.614 -0.567 RESID 121 (P): ----- 0.382 -0.106 0.849 0.338 ----- RESID 122 (T): -6.220 -0.115 1.057 0.251 0.307 -0.857 RESID 123 (A): 3.518 0.347 0.920 0.849 1.425 -0.951 RESID 124 (G): 6.935 ----- -1.087 0.617 ----- 0.808 RESID 125 (Y): -1.498 1.102 -0.924 -3.991 2.898 0.157 RESID 126 (H): 5.473 0.920 -0.811 -2.311 -0.077 1.352 RESID 127 (F): 2.393 0.664 -2.948 -0.423 -0.637 0.870 RESID 128 (E): 0.843 0.029 -0.245 -0.592 0.948 -0.256 RESID 129 (A): 2.362 -0.082 -1.043 0.006 0.363 0.879 RESID 130 (S): -7.100 -0.103 1.874 -0.423 1.823 -0.293 RESID 131 (K): 3.791 0.187 -1.179 -0.285 0.451 0.927 RESID 132 (G): 2.326 ----- -0.660 0.894 ----- 1.008 RESID 133 (L): -2.430 0.493 1.400 -0.206 -1.189 -0.403 RESID 134 (A): -1.747 -0.184 -0.425 -0.188 -0.965 0.196 RESID 135 (D): -2.014 -0.268 -0.688 -0.318 -3.196 0.543 RESID 136 (D): -6.138 0.086 0.145 1.570 -0.060 -0.237 RESID 137 (D): -1.140 0.154 1.732 -0.307 0.136 -0.040 RESID 138 (H): -0.064 0.164 1.111 1.366 -0.999 0.073 RESID 139 (F): 1.868 0.224 0.040 -0.185 3.062 0.263 RESID 140 (V): -1.747 -0.332 -2.388 -2.334 0.257 0.227 RESID 141 (G): 2.318 ----- -1.505 0.827 ----- -0.677 RESID 142 (L): -2.088 -0.567 -1.184 1.065 -2.769 -0.486 RESID 143 (A): -1.109 -0.118 -0.765 -0.193 -0.320 -2.148 RESID 144 (I): 0.030 0.293 -1.557 -5.008 -1.806 0.680 RESID 145 (D): 3.655 1.358 2.267 -2.856 2.037 -0.566 RESID 146 (E): 2.920 0.127 2.233 -0.224 1.482 -0.118 RESID 147 (D): 0.940 -0.069 3.861 2.909 -0.206 -0.178 RESID 148 (R): -4.629 0.172 3.503 -3.382 -0.065 1.829 RESID 149 (Q): -4.026 1.317 1.502 -2.691 2.808 -0.927 RESID 150 (P): ----- 0.208 3.061 2.364 -1.654 ----- RESID 151 (E): 2.163 0.001 0.921 1.772 -2.523 2.191 RESID 152 (L): -1.045 0.017 -0.130 0.067 -0.107 -0.269 RESID 153 (T): 2.584 -0.325 -2.043 1.199 0.430 -0.594 RESID 154 (A): 1.352 -0.194 1.087 1.629 -1.216 0.406 RESID 155 (E): 0.960 0.157 -0.445 -0.240 0.548 0.725 RESID 156 (R): 0.558 -0.065 -1.748 1.083 0.673 -0.111 RESID 157 (V): 0.100 -0.537 -0.420 1.357 1.051 0.347 RESID 158 (E): -3.596 0.203 0.975 -0.732 -0.057 -0.235 RESID 159 (K): -0.329 0.055 0.320 0.638 1.058 0.239 RESID 160 (W): 3.504 -0.275 0.214 1.648 -0.765 0.810 RESID 161 (V): -1.456 0.192 1.266 0.303 -0.931 0.390 RESID 162 (K): 4.465 0.011 -0.193 0.744 0.118 -0.379 RESID 163 (Q): 3.689 0.099 1.874 1.393 0.476 0.519 RESID 164 (I): -4.004 0.244 0.467 1.376 0.289 1.110 RESID 165 (S): 2.982 -0.037 -0.303 1.230 -0.350 -0.143 RESID 166 (E): 0.150 0.095 0.931 0.713 0.144 -0.363 RESID 167 (E): 0.511 -0.003 0.491 1.445 0.995 0.268 RESID 168 (L): -0.527 -0.174 -0.480 0.124 1.105 0.720 RESID 169 (H): -0.514 0.027 0.587 -1.155 -1.156 0.102 RESID 170 (L): -1.295 -0.136 0.152 0.576 -0.308 -0.197 RESID 171 (D): -2.715 0.060 -0.380 -1.322 -0.688 0.306 RESID 172 (E): 2.736 0.035 0.939 -0.264 0.519 -0.947 RESID 173 (I): 2.683 -0.091 -0.215 0.405 -0.514 0.203 RESID 174 (L): 3.372 -0.049 0.164 -1.229 0.100 -0.336 RESID 175 (N): 0.878 0.013 -1.393 1.572 0.022 -0.147 DATA CS_STAT_INFO N RMS: 3.517 ppm Count: 168 Average Difference: -0.109 +/- 3.526 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 189 Average Difference: -0.051 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 1.265 ppm Count: 173 Average Difference: 0.014 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 174 Average Difference: -0.088 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 158 Average Difference: -0.058 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.822 ppm Count: 168 Average Difference: -0.024 +/- 0.824 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.726 -0.474 RESID 2 (A): C 174.479 174.479 178.202 -3.723 RESID 2 (A): CA 53.468 53.468 51.944 1.524 RESID 2 (A): CB 19.167 19.167 19.985 -0.818 RESID 3 (I): N 116.571 116.571 114.649 1.922 RESID 3 (I): HA 4.545 4.545 4.323 0.222 RESID 3 (I): C 175.806 175.806 175.684 0.122 RESID 3 (I): CA 63.195 63.195 62.233 0.962 RESID 3 (I): CB 39.410 39.410 38.445 0.965 RESID 3 (I): H 8.456 8.456 8.077 0.379 RESID 4 (T): N 115.734 115.734 117.819 -2.085 RESID 4 (T): HA 5.124 5.124 5.167 -0.043 RESID 4 (T): C 172.410 172.410 173.470 -1.060 RESID 4 (T): CA 61.724 61.724 60.976 0.748 RESID 4 (T): CB 70.059 70.059 70.740 -0.681 RESID 4 (T): H 8.244 8.244 8.029 0.215 RESID 5 (G): N 116.016 116.016 112.666 3.350 RESID 5 (G): C 171.077 171.077 172.542 -1.465 RESID 5 (G): CA 43.509 43.509 43.153 0.356 RESID 5 (G): H 8.554 8.554 8.873 -0.319 RESID 6 (I): N 126.504 126.504 127.331 -0.827 RESID 6 (I): HA 5.451 5.451 4.868 0.583 RESID 6 (I): C 175.245 175.245 174.968 0.277 RESID 6 (I): CA 59.918 59.918 60.825 -0.907 RESID 6 (I): CB 38.208 38.208 37.851 0.357 RESID 6 (I): H 8.719 8.719 9.091 -0.372 RESID 7 (F): N 127.559 127.559 127.205 0.354 RESID 7 (F): HA 5.613 5.613 5.088 0.525 RESID 7 (F): C 174.634 174.634 175.253 -0.619 RESID 7 (F): CA 55.663 55.663 56.991 -1.328 RESID 7 (F): CB 41.688 41.688 40.251 1.438 RESID 7 (F): H 9.609 9.609 9.406 0.203 RESID 8 (F): N 120.006 120.006 120.770 -0.764 RESID 8 (F): HA 6.224 6.224 5.287 0.937 RESID 8 (F): C 171.212 171.212 174.112 -2.900 RESID 8 (F): CA 54.679 54.679 55.138 -0.459 RESID 8 (F): CB 43.521 43.521 41.920 1.601 RESID 8 (F): H 8.545 8.545 8.784 -0.239 RESID 9 (G): N 109.650 109.650 110.019 -0.369 RESID 9 (G): C 172.512 172.512 172.439 0.073 RESID 9 (G): CA 44.318 44.318 43.131 1.187 RESID 9 (G): H 7.701 7.701 7.839 -0.138 RESID 10 (S): N 115.953 115.953 116.521 -0.568 RESID 10 (S): HA 5.001 5.001 4.709 0.292 RESID 10 (S): C 173.439 173.439 172.987 0.452 RESID 10 (S): CA 58.308 58.308 57.477 0.831 RESID 10 (S): CB 66.423 66.423 65.981 0.442 RESID 10 (S): H 8.634 8.634 8.139 0.495 RESID 11 (D): N 104.000 104.000 119.816 -15.816 RESID 11 (D): HA 4.974 4.974 4.726 0.248 RESID 11 (D): C 179.108 179.108 177.347 1.761 RESID 11 (D): CA 55.549 55.549 55.668 -0.119 RESID 11 (D): CB 40.100 40.100 41.683 -1.583 RESID 11 (D): H 11.201 11.201 8.847 2.354 RESID 12 (T): N 112.000 112.000 112.514 -0.514 RESID 12 (T): HA 4.804 4.804 4.540 0.264 RESID 12 (T): C 175.080 175.080 175.723 -0.643 RESID 12 (T): CA 60.237 60.237 62.011 -1.774 RESID 12 (T): CB 68.567 68.567 69.190 -0.623 RESID 12 (T): H 9.311 9.311 8.328 0.983 RESID 13 (G): N 112.221 112.221 111.560 0.661 RESID 13 (G): C 176.690 176.690 174.938 1.752 RESID 13 (G): CA 46.300 46.300 45.172 1.128 RESID 13 (G): H 8.000 8.000 8.019 -0.019 RESID 14 (N): N 128.520 128.520 119.332 9.188 RESID 14 (N): HA 4.626 4.626 4.463 0.163 RESID 14 (N): C 178.888 178.888 176.938 1.950 RESID 14 (N): CA 57.064 57.064 55.813 1.251 RESID 14 (N): CB 36.834 36.834 38.567 -1.733 RESID 14 (N): H 11.112 11.112 8.251 2.861 RESID 15 (T): N 122.550 122.550 115.578 6.972 RESID 15 (T): HA 4.369 4.369 3.968 0.401 RESID 15 (T): C 176.786 176.786 175.883 0.903 RESID 15 (T): CA 67.325 67.325 66.362 0.963 RESID 15 (T): CB 67.961 67.961 68.584 -0.623 RESID 15 (T): H 11.327 11.327 7.705 3.622 RESID 16 (E): N 120.578 120.578 121.109 -0.531 RESID 16 (E): HA 2.287 2.287 2.740 -0.453 RESID 16 (E): C 176.642 176.642 177.628 -0.986 RESID 16 (E): CA 59.069 59.069 59.334 -0.265 RESID 16 (E): CB 28.377 28.377 28.921 -0.544 RESID 16 (E): H 6.590 6.590 8.488 -1.898 RESID 17 (N): N 118.000 118.000 118.493 -0.493 RESID 17 (N): HA 4.310 4.310 4.404 -0.094 RESID 17 (N): C 178.255 178.255 177.756 0.499 RESID 17 (N): CA 56.301 56.301 56.132 0.169 RESID 17 (N): CB 37.638 37.638 38.390 -0.752 RESID 17 (N): H 7.705 7.705 7.514 0.191 RESID 18 (I): N 119.430 119.430 120.539 -1.109 RESID 18 (I): HA 3.652 3.652 3.618 0.034 RESID 18 (I): C 177.564 177.564 177.640 -0.076 RESID 18 (I): CA 62.500 62.500 63.534 -1.034 RESID 18 (I): CB 34.551 34.551 36.423 -1.872 RESID 18 (I): H 8.141 8.141 7.784 0.357 RESID 19 (A): N 123.208 123.208 122.316 0.892 RESID 19 (A): HA 3.669 3.669 3.843 -0.174 RESID 19 (A): C 178.888 178.888 179.614 -0.726 RESID 19 (A): CA 55.655 55.655 55.495 0.160 RESID 19 (A): CB 18.815 18.815 18.114 0.701 RESID 19 (A): H 8.304 8.304 8.455 -0.151 RESID 20 (K): N 116.460 116.460 118.943 -2.483 RESID 20 (K): HA 3.816 3.816 3.952 -0.136 RESID 20 (K): C 179.666 179.666 179.138 0.528 RESID 20 (K): CA 59.822 59.822 59.501 0.321 RESID 20 (K): CB 32.098 32.098 32.321 -0.223 RESID 20 (K): H 7.722 7.722 8.146 -0.424 RESID 21 (M): N 123.880 123.880 119.219 4.661 RESID 21 (M): HA 3.946 3.946 4.004 -0.058 RESID 21 (M): C 179.435 179.435 178.497 0.938 RESID 21 (M): CA 59.662 59.662 59.503 0.159 RESID 21 (M): CB 34.262 34.262 32.562 1.700 RESID 21 (M): H 8.336 8.336 8.054 0.282 RESID 22 (I): N 122.065 122.065 120.525 1.540 RESID 22 (I): HA 3.245 3.245 3.748 -0.503 RESID 22 (I): C 177.592 177.592 178.379 -0.787 RESID 22 (I): CA 65.724 65.724 65.587 0.137 RESID 22 (I): CB 37.677 37.677 37.531 0.146 RESID 22 (I): H 8.500 8.500 8.321 0.179 RESID 23 (Q): N 119.264 119.264 119.651 -0.387 RESID 23 (Q): HA 3.444 3.444 3.870 -0.426 RESID 23 (Q): C 177.017 177.017 178.372 -1.355 RESID 23 (Q): CA 59.691 59.691 59.387 0.304 RESID 23 (Q): CB 27.848 27.848 28.662 -0.814 RESID 23 (Q): H 7.985 7.985 8.377 -0.392 RESID 24 (K): N 118.970 118.970 118.812 0.158 RESID 24 (K): HA 3.920 3.920 4.004 -0.084 RESID 24 (K): C 178.427 178.427 179.487 -1.060 RESID 24 (K): CA 59.160 59.160 58.770 0.390 RESID 24 (K): CB 32.364 32.364 32.070 0.294 RESID 24 (K): H 7.942 7.942 8.140 -0.198 RESID 25 (Q): N 118.400 118.400 118.024 0.376 RESID 25 (Q): HA 4.003 4.003 4.084 -0.081 RESID 25 (Q): C 178.226 178.226 178.123 0.103 RESID 25 (Q): CA 58.083 58.083 58.125 -0.042 RESID 25 (Q): CB 28.910 28.910 28.884 0.027 RESID 25 (Q): H 7.636 7.636 7.884 -0.248 RESID 26 (L): N 119.080 119.080 117.878 1.202 RESID 26 (L): HA 4.019 4.019 4.203 -0.184 RESID 26 (L): C 177.247 177.247 176.866 0.381 RESID 26 (L): CA 57.069 57.069 55.975 1.094 RESID 26 (L): CB 43.149 43.149 43.022 0.127 RESID 26 (L): H 8.098 8.098 8.074 0.024 RESID 27 (G): N 107.750 107.750 104.677 3.073 RESID 27 (G): C 175.231 175.231 175.010 0.221 RESID 27 (G): CA 44.060 44.060 44.649 -0.589 RESID 27 (G): H 8.050 8.050 7.832 0.218 RESID 28 (K): N 125.187 125.187 122.305 2.882 RESID 28 (K): HA 4.223 4.223 4.278 -0.055 RESID 28 (K): C 176.372 176.372 176.774 -0.402 RESID 28 (K): CA 58.929 58.929 57.964 0.965 RESID 28 (K): CB 32.098 32.098 32.209 -0.111 RESID 28 (K): H 8.786 8.786 8.554 0.232 RESID 29 (D): N 115.960 115.960 117.936 -1.976 RESID 29 (D): HA 4.575 4.575 4.568 0.007 RESID 29 (D): C 176.437 176.437 177.535 -1.098 RESID 29 (D): CA 55.210 55.210 56.012 -0.802 RESID 29 (D): CB 39.802 39.802 40.927 -1.125 RESID 29 (D): H 8.919 8.919 8.369 0.550 RESID 30 (V): N 120.609 120.609 117.977 2.632 RESID 30 (V): HA 4.056 4.056 4.000 0.056 RESID 30 (V): C 174.656 174.656 175.124 -0.468 RESID 30 (V): CA 63.720 63.720 63.412 0.308 RESID 30 (V): CB 32.838 32.838 32.389 0.449 RESID 30 (V): H 7.573 7.573 7.516 0.057 RESID 31 (A): N 123.100 123.100 119.734 3.366 RESID 31 (A): HA 5.531 5.531 5.201 0.330 RESID 31 (A): C 175.174 175.174 174.746 0.428 RESID 31 (A): CA 50.162 50.162 50.594 -0.432 RESID 31 (A): CB 23.331 23.331 22.799 0.532 RESID 31 (A): H 7.951 7.951 8.075 -0.124 RESID 32 (D): N 121.576 121.576 119.523 2.053 RESID 32 (D): HA 4.869 4.869 4.979 -0.110 RESID 32 (D): C 174.771 174.771 174.536 0.235 RESID 32 (D): CA 52.412 52.412 51.971 0.441 RESID 32 (D): CB 43.787 43.787 44.735 -0.948 RESID 32 (D): H 8.175 8.175 8.677 -0.502 RESID 33 (V): N 120.428 120.428 123.289 -2.861 RESID 33 (V): HA 4.657 4.657 4.907 -0.250 RESID 33 (V): C 174.252 174.252 175.336 -1.084 RESID 33 (V): CA 61.303 61.303 61.507 -0.204 RESID 33 (V): CB 33.876 33.876 32.807 1.069 RESID 33 (V): H 8.397 8.397 8.332 0.065 RESID 34 (H): N 125.285 125.285 124.547 0.738 RESID 34 (H): HA 4.553 4.553 4.734 -0.181 RESID 34 (H): C 171.920 171.920 172.561 -0.641 RESID 34 (H): CA 53.571 53.571 54.447 -0.876 RESID 34 (H): CB 33.420 33.420 34.009 -0.589 RESID 34 (H): H 8.945 8.945 9.233 -0.288 RESID 35 (D): N 124.120 124.120 120.032 4.088 RESID 35 (D): HA 3.297 3.297 4.784 -1.487 RESID 35 (D): C 179.780 179.780 176.335 3.445 RESID 35 (D): CA 51.756 51.756 52.515 -0.759 RESID 35 (D): CB 41.396 41.396 42.637 -1.241 RESID 35 (D): H 8.589 8.589 8.547 0.042 RESID 36 (I): N 106.681 106.681 127.028 -20.347 RESID 36 (I): HA 3.554 3.554 3.338 0.216 RESID 36 (I): C 175.404 175.404 176.901 -1.497 RESID 36 (I): CA 59.350 59.350 62.769 -3.419 RESID 36 (I): CB 39.271 39.271 37.021 2.250 RESID 36 (I): H 9.705 9.705 8.692 1.013 RESID 37 (A): N 123.095 123.095 122.204 0.891 RESID 37 (A): HA 4.089 4.089 4.186 -0.097 RESID 37 (A): C 178.140 178.140 178.443 -0.303 RESID 37 (A): CA 53.616 53.616 54.385 -0.769 RESID 37 (A): CB 19.346 19.346 18.480 0.867 RESID 37 (A): H 8.261 8.261 8.041 0.220 RESID 38 (K): N 115.312 115.312 116.497 -1.185 RESID 38 (K): HA 4.611 4.611 4.345 0.266 RESID 38 (K): C 176.498 176.498 176.461 0.037 RESID 38 (K): CA 54.147 54.147 56.378 -2.231 RESID 38 (K): CB 33.426 33.426 33.206 0.220 RESID 38 (K): H 7.437 7.437 7.795 -0.358 RESID 39 (S): N 115.623 115.623 115.132 0.491 RESID 39 (S): HA 5.019 5.019 4.683 0.336 RESID 39 (S): C 171.402 171.402 174.031 -2.629 RESID 39 (S): CA 58.929 58.929 58.219 0.710 RESID 39 (S): CB 65.538 65.538 65.213 0.325 RESID 39 (S): H 7.051 7.051 7.538 -0.487 RESID 40 (S): N 118.860 118.860 114.664 4.196 RESID 40 (S): HA 5.025 5.025 4.843 0.182 RESID 40 (S): C 174.741 174.741 175.375 -0.634 RESID 40 (S): CA 56.003 56.003 56.748 -0.745 RESID 40 (S): CB 67.416 67.416 66.037 1.379 RESID 40 (S): H 9.377 9.377 8.341 1.036 RESID 41 (K): N 122.504 122.504 122.990 -0.486 RESID 41 (K): HA 3.738 3.738 4.009 -0.271 RESID 41 (K): C 177.391 177.391 177.832 -0.441 RESID 41 (K): CA 60.973 60.973 59.645 1.328 RESID 41 (K): CB 33.307 33.307 32.243 1.064 RESID 41 (K): H 9.098 9.098 8.872 0.226 RESID 42 (E): N 115.836 115.836 115.211 0.625 RESID 42 (E): HA 4.128 4.128 4.384 -0.256 RESID 42 (E): C 178.773 178.773 177.516 1.257 RESID 42 (E): CA 59.992 59.992 57.616 2.376 RESID 42 (E): CB 28.644 28.644 29.374 -0.730 RESID 42 (E): H 8.839 8.839 8.497 0.342 RESID 43 (D): N 119.589 119.589 120.862 -1.273 RESID 43 (D): HA 4.486 4.486 4.564 -0.078 RESID 43 (D): C 177.564 177.564 178.519 -0.955 RESID 43 (D): CA 57.601 57.601 56.526 1.075 RESID 43 (D): CB 40.806 40.806 40.979 -0.173 RESID 43 (D): H 7.794 7.794 7.852 -0.058 RESID 44 (L): N 118.745 118.745 120.295 -1.550 RESID 44 (L): HA 3.971 3.971 4.406 -0.435 RESID 44 (L): C 178.600 178.600 179.008 -0.408 RESID 44 (L): CA 59.882 59.882 58.284 1.598 RESID 44 (L): CB 42.724 42.724 42.164 0.560 RESID 44 (L): H 6.854 6.854 7.721 -0.867 RESID 45 (E): N 114.280 114.280 117.045 -2.765 RESID 45 (E): HA 3.627 3.627 4.139 -0.512 RESID 45 (E): C 176.988 176.988 176.967 0.021 RESID 45 (E): CA 58.676 58.676 58.097 0.579 RESID 45 (E): CB 30.238 30.238 29.358 0.880 RESID 45 (E): H 7.571 7.571 8.192 -0.621 RESID 46 (A): N 118.860 118.860 121.053 -2.193 RESID 46 (A): HA 4.038 4.038 4.171 -0.133 RESID 46 (A): C 176.901 176.901 178.044 -1.143 RESID 46 (A): CA 53.319 53.319 53.161 0.158 RESID 46 (A): CB 19.081 19.081 19.176 -0.095 RESID 46 (A): H 7.026 7.026 7.448 -0.422 RESID 47 (Y): N 115.674 115.674 117.009 -1.335 RESID 47 (Y): HA 4.731 4.731 4.447 0.284 RESID 47 (Y): C 175.807 175.807 175.819 -0.012 RESID 47 (Y): CA 57.607 57.607 59.684 -2.076 RESID 47 (Y): CB 41.662 41.662 39.385 2.277 RESID 47 (Y): H 7.277 7.277 7.504 -0.227 RESID 48 (D): N 121.598 121.598 120.209 1.389 RESID 48 (D): HA 4.908 4.908 4.772 0.136 RESID 48 (D): C 175.030 175.030 176.325 -1.295 RESID 48 (D): CA 55.208 55.208 55.625 -0.417 RESID 48 (D): CB 41.646 41.646 42.762 -1.116 RESID 48 (D): H 9.546 9.546 8.321 1.225 RESID 49 (I): N 119.608 119.608 119.637 -0.029 RESID 49 (I): HA 5.294 5.294 5.023 0.271 RESID 49 (I): C 175.059 175.059 174.669 0.390 RESID 49 (I): CA 60.530 60.530 60.638 -0.108 RESID 49 (I): CB 40.068 40.068 39.875 0.193 RESID 49 (I): H 7.331 7.331 7.903 -0.572 RESID 50 (L): N 127.901 127.901 127.107 0.794 RESID 50 (L): HA 5.660 5.660 5.200 0.460 RESID 50 (L): C 174.598 174.598 175.320 -0.722 RESID 50 (L): CA 52.819 52.819 53.650 -0.831 RESID 50 (L): CB 48.037 48.037 44.719 3.318 RESID 50 (L): H 9.095 9.095 9.099 -0.004 RESID 51 (L): N 123.440 123.440 125.153 -1.713 RESID 51 (L): HA 6.032 6.032 5.405 0.627 RESID 51 (L): C 175.894 175.894 175.290 0.604 RESID 51 (L): CA 53.311 53.311 54.059 -0.748 RESID 51 (L): CB 44.318 44.318 44.517 -0.199 RESID 51 (L): H 9.275 9.275 9.280 -0.005 RESID 52 (L): N 123.320 123.320 125.373 -2.053 RESID 52 (L): HA 5.656 5.656 5.298 0.358 RESID 52 (L): C 173.763 173.763 175.890 -2.127 RESID 52 (L): CA 52.877 52.877 53.385 -0.508 RESID 52 (L): CB 41.486 41.486 43.607 -2.121 RESID 52 (L): H 9.024 9.024 9.059 -0.035 RESID 53 (G): N 110.739 110.739 111.712 -0.973 RESID 53 (G): C 174.530 174.530 171.509 3.021 RESID 53 (G): CA 42.989 42.989 42.830 0.159 RESID 53 (G): H 9.283 9.283 9.151 0.132 RESID 54 (I): N 126.032 126.032 122.647 3.385 RESID 54 (I): HA 5.206 5.206 4.127 1.079 RESID 54 (I): CA 56.007 56.007 56.928 -0.921 RESID 54 (I): CB 42.990 42.990 42.246 0.744 RESID 54 (I): H 9.136 9.136 8.310 0.826 RESID 55 (P): HA 5.317 5.317 4.913 0.404 RESID 55 (P): C 174.771 174.771 175.898 -1.127 RESID 55 (P): CA 61.748 61.748 61.776 -0.028 RESID 55 (P): CB 33.014 33.014 33.320 -0.306 RESID 56 (T): N 113.710 113.710 116.952 -3.242 RESID 56 (T): HA 4.582 4.582 5.102 -0.520 RESID 56 (T): C 171.719 171.719 173.815 -2.096 RESID 56 (T): CA 62.383 62.383 62.069 0.314 RESID 56 (T): CB 69.692 69.692 70.516 -0.824 RESID 56 (T): H 6.599 6.599 8.070 -1.471 RESID 57 (W): N 130.050 130.050 125.986 4.064 RESID 57 (W): HA 2.626 2.626 4.472 -1.846 RESID 57 (W): C 172.611 172.611 175.142 -2.531 RESID 57 (W): CA 56.275 56.275 56.278 -0.003 RESID 57 (W): CB 34.754 34.754 32.231 2.523 RESID 57 (W): H 8.865 8.865 8.938 -0.073 RESID 58 (Y): N 112.793 112.793 118.993 -6.200 RESID 58 (Y): HA 4.216 4.216 4.092 0.124 RESID 58 (Y): C 173.619 173.619 174.670 -1.051 RESID 58 (Y): CA 59.200 59.200 57.850 1.350 RESID 58 (Y): CB 36.200 36.200 35.720 0.480 RESID 58 (Y): H 5.730 5.730 8.262 -2.532 RESID 59 (Y): N 112.220 112.220 116.145 -3.925 RESID 59 (Y): HA 3.395 3.395 3.873 -0.478 RESID 59 (Y): C 175.865 175.865 176.305 -0.440 RESID 59 (Y): CA 59.460 59.460 57.688 1.772 RESID 59 (Y): CB 33.610 33.610 36.093 -2.482 RESID 59 (Y): H 7.661 7.661 7.602 0.059 RESID 60 (G): N 104.550 104.550 105.970 -1.420 RESID 60 (G): C 174.483 174.483 173.772 0.711 RESID 60 (G): CA 46.178 46.178 45.010 1.168 RESID 60 (G): H 8.142 8.142 8.517 -0.375 RESID 61 (E): N 120.991 120.991 118.240 2.751 RESID 61 (E): HA 4.438 4.438 4.830 -0.392 RESID 61 (E): C 175.548 175.548 174.903 0.645 RESID 61 (E): CA 55.476 55.476 54.302 1.174 RESID 61 (E): CB 30.500 30.500 34.042 -3.542 RESID 61 (E): H 8.307 8.307 8.181 0.126 RESID 62 (A): N 122.750 122.750 123.567 -0.817 RESID 62 (A): HA 4.206 4.206 5.223 -1.017 RESID 62 (A): C 176.671 176.671 177.349 -0.678 RESID 62 (A): CA 51.810 51.810 51.000 0.810 RESID 62 (A): CB 21.206 21.206 20.662 0.544 RESID 62 (A): H 8.722 8.722 8.644 0.078 RESID 63 (Q): N 120.579 120.579 118.223 2.356 RESID 63 (Q): HA 3.886 3.886 4.139 -0.253 RESID 63 (Q): C 176.757 176.757 177.420 -0.663 RESID 63 (Q): CA 57.609 57.609 55.949 1.661 RESID 63 (Q): H 6.302 6.302 8.616 -2.314 RESID 64 (C): N 125.487 125.487 124.896 0.591 RESID 64 (C): HA 4.111 4.111 4.112 -0.001 RESID 64 (C): C 174.972 174.972 176.448 -1.476 RESID 64 (C): CA 61.489 61.489 62.589 -1.100 RESID 64 (C): CB 27.582 27.582 27.425 0.157 RESID 64 (C): H 9.091 9.091 9.020 0.071 RESID 65 (D): N 120.298 120.298 119.413 0.885 RESID 65 (D): HA 4.399 4.399 4.409 -0.010 RESID 65 (D): C 179.000 179.000 178.210 0.790 RESID 65 (D): CA 58.132 58.132 57.901 0.231 RESID 65 (D): CB 41.223 41.223 40.914 0.309 RESID 65 (D): H 7.093 7.093 8.439 -1.346 RESID 66 (W): N 122.608 122.608 120.327 2.281 RESID 66 (W): HA 4.216 4.216 3.997 0.219 RESID 66 (W): C 176.930 176.930 177.756 -0.826 RESID 66 (W): CA 60.523 60.523 60.572 -0.049 RESID 66 (W): CB 29.961 29.961 29.412 0.549 RESID 66 (W): H 7.394 7.394 7.565 -0.171 RESID 67 (D): N 118.860 118.860 118.558 0.302 RESID 67 (D): HA 3.525 3.525 4.302 -0.777 RESID 67 (D): C 179.579 179.579 178.933 0.646 RESID 67 (D): CA 57.341 57.341 57.517 -0.177 RESID 67 (D): CB 42.400 42.400 41.008 1.392 RESID 67 (D): H 8.087 8.087 8.373 -0.286 RESID 68 (D): N 116.220 116.220 119.284 -3.064 RESID 68 (D): HA 4.356 4.356 4.466 -0.110 RESID 68 (D): C 176.873 176.873 177.128 -0.255 RESID 68 (D): CA 56.255 56.255 56.172 0.083 RESID 68 (D): CB 40.807 40.807 41.040 -0.233 RESID 68 (D): H 8.056 8.056 8.194 -0.138 RESID 69 (F): N 120.493 120.493 117.562 2.931 RESID 69 (F): HA 4.363 4.363 4.294 0.069 RESID 69 (F): C 177.103 177.103 175.747 1.356 RESID 69 (F): CA 58.929 58.929 59.130 -0.201 RESID 69 (F): CB 41.530 41.530 39.629 1.901 RESID 69 (F): H 7.659 7.659 7.326 0.333 RESID 70 (F): N 122.293 122.293 119.540 2.753 RESID 70 (F): HA 5.018 5.018 4.280 0.738 RESID 70 (F): C 174.396 174.396 174.733 -0.337 RESID 70 (F): CA 59.123 59.123 63.090 -3.967 RESID 70 (F): CB 34.755 34.755 35.633 -0.878 RESID 70 (F): H 8.197 8.197 7.490 0.707 RESID 71 (P): HA 4.398 4.398 4.495 -0.097 RESID 71 (P): C 179.118 179.118 177.381 1.737 RESID 71 (P): CA 66.367 66.367 65.055 1.312 RESID 71 (P): CB 30.930 30.930 30.973 -0.043 RESID 72 (T): N 114.461 114.461 113.956 0.505 RESID 72 (T): HA 3.816 3.816 3.974 -0.158 RESID 72 (T): C 176.498 176.498 176.679 -0.181 RESID 72 (T): CA 65.803 65.803 64.635 1.169 RESID 72 (T): CB 67.203 67.203 68.337 -1.134 RESID 72 (T): H 7.534 7.534 7.524 0.010 RESID 73 (L): N 124.812 124.812 123.578 1.234 RESID 73 (L): HA 4.090 4.090 4.129 -0.039 RESID 73 (L): C 177.996 177.996 178.230 -0.234 RESID 73 (L): CA 58.151 58.151 58.227 -0.076 RESID 73 (L): CB 43.786 43.786 42.006 1.780 RESID 73 (L): H 8.123 8.123 8.255 -0.132 RESID 74 (E): N 111.877 111.877 115.540 -3.663 RESID 74 (E): HA 3.825 3.825 4.238 -0.413 RESID 74 (E): C 176.930 176.930 177.074 -0.144 RESID 74 (E): CA 57.675 57.675 58.151 -0.476 RESID 74 (E): CB 30.021 30.021 29.346 0.675 RESID 74 (E): H 7.933 7.933 7.935 -0.002 RESID 75 (E): N 116.571 116.571 117.537 -0.966 RESID 75 (E): HA 4.347 4.347 4.303 0.044 RESID 75 (E): C 177.045 177.045 176.341 0.704 RESID 75 (E): CA 56.026 56.026 56.253 -0.227 RESID 75 (E): CB 30.509 30.509 30.421 0.088 RESID 75 (E): H 7.659 7.659 7.903 -0.244 RESID 76 (I): N 123.080 123.080 120.737 2.343 RESID 76 (I): HA 3.777 3.777 3.662 0.115 RESID 76 (I): C 174.656 174.656 174.243 0.413 RESID 76 (I): CA 62.074 62.074 62.334 -0.260 RESID 76 (I): CB 39.005 39.005 38.747 0.258 RESID 76 (I): H 7.468 7.468 7.300 0.168 RESID 77 (D): N 126.540 126.540 123.588 2.952 RESID 77 (D): HA 4.813 4.813 4.629 0.184 RESID 77 (D): C 176.614 176.614 174.681 1.933 RESID 77 (D): CA 53.141 53.141 52.852 0.289 RESID 77 (D): CB 40.865 40.865 43.681 -2.816 RESID 77 (D): H 8.605 8.605 7.855 0.750 RESID 78 (F): N 124.583 124.583 121.602 2.981 RESID 78 (F): HA 4.160 4.160 4.701 -0.541 RESID 78 (F): C 175.347 175.347 175.480 -0.133 RESID 78 (F): CA 59.142 59.142 56.857 2.285 RESID 78 (F): CB 40.168 40.168 39.780 0.388 RESID 78 (F): H 8.053 8.053 8.664 -0.611 RESID 79 (N): N 121.321 121.321 120.933 0.388 RESID 79 (N): HA 4.517 4.517 4.562 -0.045 RESID 79 (N): C 176.815 176.815 176.575 0.240 RESID 79 (N): CA 56.452 56.452 55.532 0.920 RESID 79 (N): CB 38.739 38.739 38.367 0.372 RESID 79 (N): H 8.695 8.695 8.757 -0.062 RESID 80 (G): N 114.150 114.150 112.838 1.312 RESID 80 (G): C 174.195 174.195 174.474 -0.279 RESID 80 (G): CA 45.646 45.646 45.617 0.029 RESID 80 (G): H 8.646 8.646 8.439 0.207 RESID 81 (K): N 119.318 119.318 121.203 -1.885 RESID 81 (K): HA 5.037 5.037 4.538 0.499 RESID 81 (K): C 176.268 176.268 176.143 0.125 RESID 81 (K): CA 55.996 55.996 55.883 0.113 RESID 81 (K): CB 33.955 33.955 33.411 0.544 RESID 81 (K): H 8.295 8.295 7.869 0.426 RESID 82 (L): N 127.000 127.000 123.676 3.324 RESID 82 (L): HA 5.230 5.230 4.973 0.257 RESID 82 (L): C 175.347 175.347 176.039 -0.692 RESID 82 (L): CA 53.804 53.804 54.458 -0.654 RESID 82 (L): CB 44.151 44.151 43.376 0.775 RESID 82 (L): H 8.407 8.407 8.683 -0.276 RESID 83 (V): N 121.665 121.665 121.941 -0.276 RESID 83 (V): HA 5.840 5.840 5.296 0.544 RESID 83 (V): C 173.417 173.417 174.147 -0.730 RESID 83 (V): CA 59.202 59.202 60.326 -1.124 RESID 83 (V): CB 36.348 36.348 35.567 0.781 RESID 83 (V): H 8.960 8.960 9.119 -0.159 RESID 84 (A): N 128.017 128.017 128.390 -0.373 RESID 84 (A): HA 5.333 5.333 5.780 -0.447 RESID 84 (A): C 175.231 175.231 175.835 -0.604 RESID 84 (A): CA 50.428 50.428 49.539 0.889 RESID 84 (A): CB 24.128 24.128 23.051 1.077 RESID 84 (A): H 9.021 9.021 9.104 -0.083 RESID 85 (L): N 124.220 124.220 121.025 3.195 RESID 85 (L): HA 5.612 5.612 5.602 0.010 RESID 85 (L): C 174.454 174.454 176.059 -1.605 RESID 85 (L): CA 52.973 52.973 53.133 -0.160 RESID 85 (L): CB 45.912 45.912 45.059 0.854 RESID 85 (L): H 11.134 11.134 8.958 2.176 RESID 86 (F): N 114.461 114.461 117.230 -2.769 RESID 86 (F): HA 5.222 5.222 5.140 0.082 RESID 86 (F): C 173.619 173.619 173.851 -0.232 RESID 86 (F): CA 54.678 54.678 55.202 -0.524 RESID 86 (F): CB 42.980 42.980 41.835 1.145 RESID 86 (F): H 8.829 8.829 8.764 0.065 RESID 87 (G): N 104.437 104.437 106.057 -1.620 RESID 87 (G): C 170.423 170.423 171.790 -1.367 RESID 87 (G): CA 45.930 45.930 45.338 0.592 RESID 87 (G): H 8.496 8.496 8.862 -0.366 RESID 88 (C): N 114.166 114.166 119.644 -5.478 RESID 88 (C): HA 6.003 6.003 4.621 1.382 RESID 88 (C): C 174.425 174.425 173.785 0.640 RESID 88 (C): CA 56.538 56.538 58.226 -1.688 RESID 88 (C): CB 31.301 31.301 29.722 1.579 RESID 88 (C): H 5.354 5.354 8.219 -2.865 RESID 89 (G): N 109.463 109.463 110.533 -1.070 RESID 89 (G): C 173.187 173.187 171.524 1.663 RESID 89 (G): CA 46.443 46.443 44.653 1.790 RESID 89 (G): H 8.404 8.404 8.044 0.360 RESID 90 (D): N 123.090 123.090 119.196 3.894 RESID 90 (D): HA 5.799 5.799 5.168 0.631 RESID 90 (D): C 176.095 176.095 176.131 -0.036 RESID 90 (D): CA 52.553 52.553 53.386 -0.833 RESID 90 (D): CB 43.255 43.255 42.669 0.586 RESID 90 (D): H 8.698 8.698 8.431 0.267 RESID 91 (Q): N 123.780 123.780 125.221 -1.441 RESID 91 (Q): HA 3.696 3.696 3.924 -0.228 RESID 91 (Q): C 173.639 173.639 174.620 -0.981 RESID 91 (Q): CA 57.060 57.060 56.526 0.534 RESID 91 (Q): CB 29.441 29.441 27.096 2.345 RESID 91 (Q): H 9.675 9.675 8.849 0.826 RESID 92 (E): N 118.631 118.631 122.854 -4.223 RESID 92 (E): HA 4.591 4.591 4.468 0.123 RESID 92 (E): C 177.247 177.247 176.448 0.799 RESID 92 (E): CA 57.336 57.336 55.825 1.512 RESID 92 (E): CB 30.770 30.770 31.120 -0.350 RESID 92 (E): H 8.396 8.396 7.969 0.427 RESID 93 (D): N 120.889 120.889 120.605 0.284 RESID 93 (D): HA 4.282 4.282 4.479 -0.197 RESID 93 (D): C 175.986 175.986 178.277 -2.291 RESID 93 (D): CA 55.425 55.425 56.133 -0.709 RESID 93 (D): CB 40.250 40.250 40.737 -0.487 RESID 93 (D): H 7.779 7.779 8.447 -0.668 RESID 94 (Y): N 117.028 117.028 119.436 -2.408 RESID 94 (Y): HA 4.685 4.685 4.857 -0.172 RESID 94 (Y): C 175.519 175.519 176.075 -0.556 RESID 94 (Y): CA 56.379 56.379 55.588 0.791 RESID 94 (Y): CB 36.842 36.842 35.740 1.102 RESID 94 (Y): H 6.693 6.693 7.691 -0.998 RESID 95 (A): N 121.950 121.950 123.471 -1.521 RESID 95 (A): HA 4.156 4.156 4.498 -0.342 RESID 95 (A): C 179.723 179.723 178.339 1.384 RESID 95 (A): CA 55.923 55.923 55.170 0.753 RESID 95 (A): CB 20.555 20.555 18.816 1.739 RESID 95 (A): H 6.962 6.962 7.829 -0.867 RESID 96 (E): N 115.884 115.884 116.185 -0.301 RESID 96 (E): HA 4.306 4.306 4.282 0.024 RESID 96 (E): C 174.684 174.684 176.499 -1.815 RESID 96 (E): CA 56.985 56.985 57.116 -0.131 RESID 96 (E): CB 29.176 29.176 29.615 -0.439 RESID 96 (E): H 9.327 9.327 8.749 0.578 RESID 97 (Y): N 121.836 121.836 116.832 5.004 RESID 97 (Y): HA 5.409 5.409 4.740 0.669 RESID 97 (Y): C 179.953 179.953 174.598 5.355 RESID 97 (Y): CA 56.442 56.442 56.319 0.124 RESID 97 (Y): CB 41.292 41.292 39.364 1.928 RESID 97 (Y): H 8.175 8.175 8.168 0.007 RESID 98 (F): N 124.580 124.580 123.679 0.901 RESID 98 (F): HA 5.137 5.137 4.518 0.619 RESID 98 (F): C 174.742 174.742 175.842 -1.100 RESID 98 (F): CA 58.663 58.663 59.772 -1.109 RESID 98 (F): CB 38.655 38.655 39.486 -0.831 RESID 98 (F): H 7.889 7.889 8.230 -0.341 RESID 99 (C): N 120.329 120.329 122.876 -2.547 RESID 99 (C): HA 3.652 3.652 3.614 0.038 RESID 99 (C): C 175.087 175.087 175.442 -0.355 RESID 99 (C): CA 62.876 62.876 60.086 2.790 RESID 99 (C): CB 24.000 24.000 25.087 -1.087 RESID 99 (C): H 8.617 8.617 8.453 0.164 RESID 100 (D): N 116.705 116.705 121.772 -5.067 RESID 100 (D): HA 3.945 3.945 4.320 -0.375 RESID 100 (D): C 178.888 178.888 177.151 1.737 RESID 100 (D): CA 58.128 58.128 57.146 0.982 RESID 100 (D): CB 41.950 41.950 41.232 0.718 RESID 100 (D): H 7.104 7.104 7.971 -0.867 RESID 101 (A): N 118.631 118.631 121.361 -2.730 RESID 101 (A): HA 4.151 4.151 4.177 -0.026 RESID 101 (A): C 178.600 178.600 179.232 -0.632 RESID 101 (A): CA 54.397 54.397 54.425 -0.028 RESID 101 (A): CB 18.810 18.810 18.589 0.221 RESID 101 (A): H 8.716 8.716 7.630 1.086 RESID 102 (L): N 115.083 115.083 118.369 -3.286 RESID 102 (L): HA 3.614 3.614 3.926 -0.312 RESID 102 (L): C 179.573 179.573 179.152 0.421 RESID 102 (L): CA 57.844 57.844 57.433 0.411 RESID 102 (L): CB 42.714 42.714 41.442 1.272 RESID 102 (L): H 7.171 7.171 7.773 -0.602 RESID 103 (G): N 104.501 104.501 105.631 -1.130 RESID 103 (G): C 175.145 175.145 175.758 -0.613 RESID 103 (G): CA 46.708 46.708 47.361 -0.653 RESID 103 (G): H 7.365 7.365 8.109 -0.744 RESID 104 (T): N 118.860 118.860 117.626 1.234 RESID 104 (T): HA 3.737 3.737 3.960 -0.223 RESID 104 (T): C 176.354 176.354 175.693 0.661 RESID 104 (T): CA 65.799 65.799 65.934 -0.135 RESID 104 (T): CB 67.961 67.961 68.332 -0.371 RESID 104 (T): H 7.343 7.343 7.396 -0.053 RESID 105 (I): N 118.663 118.663 120.937 -2.274 RESID 105 (I): HA 3.504 3.504 3.886 -0.382 RESID 105 (I): C 177.391 177.391 177.380 0.011 RESID 105 (I): CA 65.550 65.550 64.731 0.819 RESID 105 (I): CB 37.750 37.750 37.706 0.044 RESID 105 (I): H 7.589 7.589 7.489 0.100 RESID 106 (R): N 126.041 126.041 120.634 5.407 RESID 106 (R): HA 3.580 3.580 3.833 -0.253 RESID 106 (R): C 176.614 176.614 178.208 -1.594 RESID 106 (R): CA 60.267 60.267 60.106 0.161 RESID 106 (R): CB 27.316 27.316 30.049 -2.733 RESID 106 (R): H 7.307 7.307 8.156 -0.849 RESID 107 (D): N 117.480 117.480 118.277 -0.797 RESID 107 (D): HA 4.348 4.348 4.460 -0.112 RESID 107 (D): C 177.189 177.189 177.629 -0.440 RESID 107 (D): CA 56.500 56.500 56.672 -0.172 RESID 107 (D): CB 39.674 39.674 40.666 -0.992 RESID 107 (D): H 8.202 8.202 8.169 0.033 RESID 108 (I): N 117.715 117.715 118.304 -0.589 RESID 108 (I): HA 3.856 3.856 4.075 -0.219 RESID 108 (I): C 178.427 178.427 177.770 0.657 RESID 108 (I): CA 63.977 63.977 63.525 0.452 RESID 108 (I): CB 39.451 39.451 39.236 0.215 RESID 108 (I): H 7.107 7.107 7.627 -0.520 RESID 109 (I): N 111.534 111.534 118.572 -7.038 RESID 109 (I): HA 3.735 3.735 3.710 0.025 RESID 109 (I): C 177.305 177.305 177.402 -0.097 RESID 109 (I): CA 64.605 64.605 65.328 -0.723 RESID 109 (I): CB 37.411 37.411 37.425 -0.014 RESID 109 (I): H 7.501 7.501 8.356 -0.855 RESID 110 (E): N 127.123 127.123 122.408 4.715 RESID 110 (E): HA 4.298 4.298 4.287 0.011 RESID 110 (E): C 177.391 177.391 177.222 0.169 RESID 110 (E): CA 62.331 62.331 60.316 2.015 RESID 110 (E): CB 27.848 27.848 28.534 -0.686 RESID 110 (E): H 8.867 8.867 8.410 0.457 RESID 111 (P): HA 4.616 4.616 4.363 0.253 RESID 111 (P): C 177.417 177.417 178.108 -0.691 RESID 111 (P): CA 65.235 65.235 64.597 0.638 RESID 111 (P): CB 31.035 31.035 31.360 -0.325 RESID 112 (R): N 114.612 114.612 116.768 -2.156 RESID 112 (R): HA 4.568 4.568 4.378 0.190 RESID 112 (R): C 175.792 175.792 176.614 -0.822 RESID 112 (R): CA 55.741 55.741 55.294 0.448 RESID 112 (R): CB 30.504 30.504 29.931 0.573 RESID 112 (R): H 6.542 6.542 8.007 -1.465 RESID 113 (G): N 106.474 106.474 105.981 0.493 RESID 113 (G): C 174.347 174.347 173.710 0.637 RESID 113 (G): CA 45.640 45.640 45.018 0.622 RESID 113 (G): H 7.845 7.845 8.054 -0.209 RESID 114 (A): N 122.280 122.280 124.506 -2.226 RESID 114 (A): HA 4.279 4.279 4.850 -0.571 RESID 114 (A): C 176.785 176.785 177.448 -0.663 RESID 114 (A): CA 53.391 53.391 52.329 1.062 RESID 114 (A): CB 19.612 19.612 19.548 0.064 RESID 114 (A): H 7.535 7.535 8.235 -0.700 RESID 115 (T): N 120.909 120.909 119.614 1.295 RESID 115 (T): HA 4.478 4.478 4.562 -0.084 RESID 115 (T): C 172.963 172.963 173.413 -0.450 RESID 115 (T): CA 62.825 62.825 62.913 -0.088 RESID 115 (T): CB 69.501 69.501 69.109 0.392 RESID 115 (T): H 7.902 7.902 8.787 -0.885 RESID 116 (I): N 129.162 129.162 128.190 0.972 RESID 116 (I): HA 5.297 5.297 5.115 0.182 RESID 116 (I): C 177.056 177.056 176.569 0.487 RESID 116 (I): CA 60.523 60.523 58.669 1.854 RESID 116 (I): CB 38.300 38.300 37.824 0.476 RESID 116 (I): H 8.784 8.784 8.607 0.177 RESID 117 (V): N 122.981 122.981 119.926 3.055 RESID 117 (V): HA 4.594 4.594 4.737 -0.143 RESID 117 (V): C 175.190 175.190 175.850 -0.660 RESID 117 (V): CA 58.929 58.929 59.782 -0.853 RESID 117 (V): CB 32.364 32.364 34.260 -1.896 RESID 117 (V): H 8.812 8.812 8.875 -0.063 RESID 118 (G): N 108.558 108.558 108.436 0.122 RESID 118 (G): C 175.792 175.792 174.830 0.962 RESID 118 (G): CA 47.746 47.746 45.673 2.073 RESID 118 (G): H 9.297 9.297 9.318 -0.021 RESID 119 (H): N 118.402 118.402 117.934 0.468 RESID 119 (H): HA 4.772 4.772 4.877 -0.105 RESID 119 (H): C 175.866 175.866 174.471 1.395 RESID 119 (H): CA 55.602 55.602 55.416 0.186 RESID 119 (H): CB 28.856 28.856 29.619 -0.763 RESID 119 (H): H 8.901 8.901 7.897 1.004 RESID 120 (W): N 124.300 124.300 127.240 -2.940 RESID 120 (W): HA 6.293 6.293 5.283 1.010 RESID 120 (W): C 173.113 173.113 174.238 -1.125 RESID 120 (W): CA 53.504 53.504 53.985 -0.481 RESID 120 (W): CB 35.286 35.286 32.468 2.818 RESID 120 (W): H 8.455 8.455 9.126 -0.671 RESID 121 (P): HA 4.597 4.597 4.464 0.133 RESID 121 (P): C 176.243 176.243 177.023 -0.780 RESID 121 (P): CA 63.450 63.450 62.540 0.910 RESID 121 (P): CB 32.097 32.097 32.416 -0.320 RESID 122 (T): N 110.568 110.568 110.506 0.062 RESID 122 (T): HA 4.232 4.232 3.811 0.421 RESID 122 (T): C 176.424 176.424 175.307 1.117 RESID 122 (T): CA 62.079 62.079 63.257 -1.177 RESID 122 (T): CB 68.758 68.758 68.839 -0.081 RESID 122 (T): H 7.560 7.560 8.136 -0.576 RESID 123 (A): N 126.038 126.038 123.737 2.301 RESID 123 (A): HA 4.269 4.269 3.892 0.377 RESID 123 (A): C 178.862 178.862 177.373 1.489 RESID 123 (A): CA 53.882 53.882 52.617 1.265 RESID 123 (A): CB 18.284 18.284 17.247 1.037 RESID 123 (A): H 7.144 7.144 8.056 -0.912 RESID 124 (G): N 111.468 111.468 106.569 4.899 RESID 124 (G): C 173.775 173.775 174.526 -0.751 RESID 124 (G): CA 45.381 45.381 44.866 0.515 RESID 124 (G): H 9.058 9.058 8.286 0.772 RESID 125 (Y): N 119.088 119.088 116.403 2.685 RESID 125 (Y): HA 4.942 4.942 4.159 0.783 RESID 125 (Y): C 175.581 175.581 175.320 0.261 RESID 125 (Y): CA 56.762 56.762 57.661 -0.899 RESID 125 (Y): CB 40.550 40.550 38.420 2.130 RESID 125 (Y): H 8.008 8.008 7.997 0.011 RESID 126 (H): N 121.799 121.799 114.417 7.382 RESID 126 (H): HA 5.013 5.013 3.831 1.182 RESID 126 (H): C 171.969 171.969 174.172 -2.203 RESID 126 (H): CA 54.147 54.147 56.431 -2.284 RESID 126 (H): CB 28.387 28.387 27.573 0.814 RESID 126 (H): H 9.512 9.512 7.606 1.906 RESID 127 (F): N 117.258 117.258 117.826 -0.568 RESID 127 (F): HA 4.923 4.923 4.592 0.331 RESID 127 (F): C 172.722 172.722 176.291 -3.569 RESID 127 (F): CA 55.300 55.300 56.240 -0.940 RESID 127 (F): CB 39.754 39.754 41.817 -2.063 RESID 127 (F): H 7.397 7.397 7.314 0.083 RESID 128 (E): N 120.484 120.484 120.318 0.166 RESID 128 (E): HA 4.363 4.363 4.074 0.289 RESID 128 (E): C 176.033 176.033 176.001 0.032 RESID 128 (E): CA 57.068 57.068 58.560 -1.492 RESID 128 (E): CB 31.832 31.832 29.886 1.946 RESID 128 (E): H 8.492 8.492 8.314 0.178 RESID 129 (A): N 123.500 123.500 119.679 3.821 RESID 129 (A): HA 4.698 4.698 4.718 -0.020 RESID 129 (A): C 174.016 174.016 175.638 -1.622 RESID 129 (A): CA 52.454 52.454 51.792 0.662 RESID 129 (A): CB 22.003 22.003 21.566 0.437 RESID 129 (A): H 9.155 9.155 8.049 1.106 RESID 130 (S): N 110.807 110.807 113.186 -2.379 RESID 130 (S): HA 4.942 4.942 4.954 -0.012 RESID 130 (S): C 176.665 176.665 174.486 2.179 RESID 130 (S): CA 57.471 57.471 58.273 -0.802 RESID 130 (S): CB 67.205 67.205 66.380 0.825 RESID 130 (S): H 8.101 8.101 8.580 -0.479 RESID 131 (K): N 129.963 129.963 123.209 6.754 RESID 131 (K): HA 4.449 4.449 4.600 -0.151 RESID 131 (K): C 176.533 176.533 177.059 -0.526 RESID 131 (K): CA 56.900 56.900 56.120 0.780 RESID 131 (K): CB 32.629 32.629 33.352 -0.723 RESID 131 (K): H 9.690 9.690 8.502 1.188 RESID 132 (G): N 107.870 107.870 107.756 0.114 RESID 132 (G): C 173.354 173.354 173.398 -0.044 RESID 132 (G): CA 45.646 45.646 44.888 0.758 RESID 132 (G): H 9.187 9.187 7.807 1.380 RESID 133 (L): N 119.088 119.088 120.851 -1.763 RESID 133 (L): HA 4.643 4.643 4.115 0.528 RESID 133 (L): C 177.748 177.748 176.512 1.236 RESID 133 (L): CA 55.476 55.476 55.525 -0.049 RESID 133 (L): CB 40.504 40.504 42.100 -1.596 RESID 133 (L): H 7.098 7.098 7.481 -0.383 RESID 134 (A): N 125.720 125.720 125.871 -0.151 RESID 134 (A): HA 4.237 4.237 4.390 -0.153 RESID 134 (A): C 176.695 176.695 177.041 -0.346 RESID 134 (A): CA 52.288 52.288 52.867 -0.579 RESID 134 (A): CB 19.612 19.612 20.404 -0.792 RESID 134 (A): H 9.154 9.154 9.044 0.110 RESID 135 (D): N 114.952 114.952 116.117 -1.165 RESID 135 (D): HA 4.529 4.529 4.813 -0.284 RESID 135 (D): C 175.130 175.130 175.463 -0.333 RESID 135 (D): CA 52.960 52.960 53.176 -0.216 RESID 135 (D): CB 40.528 40.528 43.887 -3.359 RESID 135 (D): H 8.299 8.299 7.863 0.436 RESID 136 (D): N 114.870 114.870 121.526 -6.656 RESID 136 (D): HA 4.335 4.335 4.342 -0.007 RESID 136 (D): C 176.303 176.303 176.677 -0.374 RESID 136 (D): CA 57.844 57.844 56.837 1.007 RESID 136 (D): CB 40.864 40.864 41.028 -0.164 RESID 136 (D): H 8.433 8.433 8.783 -0.350 RESID 137 (D): N 113.709 113.709 117.424 -3.715 RESID 137 (D): HA 4.831 4.831 4.615 0.216 RESID 137 (D): C 176.514 176.514 175.021 1.493 RESID 137 (D): CA 53.317 53.317 53.922 -0.605 RESID 137 (D): CB 42.458 42.458 41.939 0.519 RESID 137 (D): H 8.232 8.232 8.270 -0.038 RESID 138 (H): N 117.829 117.829 118.088 -0.259 RESID 138 (H): HA 5.282 5.282 4.990 0.292 RESID 138 (H): C 175.130 175.130 174.221 0.909 RESID 138 (H): CA 56.599 56.599 55.041 1.558 RESID 138 (H): CB 32.000 32.000 32.570 -0.570 RESID 138 (H): H 7.764 7.764 7.668 0.096 RESID 139 (F): N 123.553 123.553 122.238 1.315 RESID 139 (F): HA 5.019 5.019 4.835 0.184 RESID 139 (F): C 177.477 177.477 177.378 0.099 RESID 139 (F): CA 58.559 58.559 58.527 0.032 RESID 139 (F): CB 42.872 42.872 39.577 3.295 RESID 139 (F): H 9.955 9.955 9.559 0.396 RESID 140 (V): N 119.420 119.420 120.495 -1.075 RESID 140 (V): HA 3.678 3.678 4.030 -0.352 RESID 140 (V): C 173.023 173.023 175.340 -2.317 RESID 140 (V): CA 62.117 62.117 64.850 -2.733 RESID 140 (V): CB 32.536 32.536 32.300 0.236 RESID 140 (V): H 9.178 9.178 8.815 0.363 RESID 141 (G): N 105.680 105.680 103.637 2.043 RESID 141 (G): C 171.284 171.284 172.371 -1.087 RESID 141 (G): CA 44.721 44.721 43.962 0.759 RESID 141 (G): H 6.837 6.837 7.543 -0.706 RESID 142 (L): N 118.516 118.516 121.856 -3.340 RESID 142 (L): HA 3.047 3.047 3.924 -0.877 RESID 142 (L): C 173.725 173.725 174.794 -1.069 RESID 142 (L): CA 55.704 55.704 53.841 1.863 RESID 142 (L): CB 38.739 38.739 40.468 -1.729 RESID 142 (L): H 7.423 7.423 7.802 -0.379 RESID 143 (A): N 128.382 128.382 130.367 -1.985 RESID 143 (A): HA 4.474 4.474 4.528 -0.054 RESID 143 (A): C 175.685 175.685 178.820 -3.135 RESID 143 (A): CA 49.631 49.631 50.624 -0.993 RESID 143 (A): CB 19.847 19.847 19.495 0.352 RESID 143 (A): H 5.414 5.414 7.990 -2.576 RESID 144 (I): N 126.754 126.754 117.917 8.837 RESID 144 (I): HA 4.315 4.315 3.743 0.572 RESID 144 (I): C 173.725 173.725 175.290 -1.565 RESID 144 (I): CA 56.721 56.721 63.517 -6.796 RESID 144 (I): CB 37.630 37.630 37.957 -0.327 RESID 144 (I): H 8.849 8.849 8.096 0.753 RESID 145 (D): N 125.518 125.518 118.263 7.255 RESID 145 (D): HA 5.796 5.796 4.699 1.097 RESID 145 (D): C 176.830 176.830 174.796 2.034 RESID 145 (D): CA 52.553 52.553 53.653 -1.100 RESID 145 (D): CB 43.502 43.502 43.212 0.291 RESID 145 (D): H 8.088 8.088 7.820 0.268 RESID 146 (E): N 125.475 125.475 120.831 4.644 RESID 146 (E): HA 4.663 4.663 4.547 0.116 RESID 146 (E): C 177.132 177.132 174.924 2.208 RESID 146 (E): CA 56.273 56.273 56.501 -0.228 RESID 146 (E): CB 32.250 32.250 31.648 0.602 RESID 146 (E): H 8.390 8.390 8.689 -0.299 RESID 147 (D): N 120.137 120.137 120.222 -0.085 RESID 147 (D): HA 4.567 4.567 4.665 -0.098 RESID 147 (D): C 178.126 178.126 174.759 3.367 RESID 147 (D): CA 58.001 58.001 54.992 3.009 RESID 147 (D): CB 43.250 43.250 44.315 -1.065 RESID 147 (D): H 8.599 8.599 8.773 -0.174 RESID 148 (R): N 115.655 115.655 120.524 -4.869 RESID 148 (R): HA 4.698 4.698 4.377 0.321 RESID 148 (R): C 177.704 177.704 174.580 3.124 RESID 148 (R): CA 52.960 52.960 55.469 -2.509 RESID 148 (R): CB 30.814 30.814 31.102 -0.288 RESID 148 (R): H 9.762 9.762 7.939 1.823 RESID 149 (Q): N 116.313 116.313 121.657 -5.344 RESID 149 (Q): HA 5.299 5.299 3.989 1.310 RESID 149 (Q): C 175.142 175.142 173.515 1.627 RESID 149 (Q): CA 53.401 53.401 56.465 -3.064 RESID 149 (Q): CB 30.841 30.841 27.964 2.877 RESID 149 (Q): H 7.622 7.622 8.389 -0.767 RESID 150 (P): HA 4.681 4.681 4.319 0.362 RESID 150 (P): C 179.483 179.483 176.218 3.265 RESID 150 (P): CA 65.326 65.326 63.397 1.929 RESID 150 (P): CB 30.652 30.652 32.178 -1.526 RESID 151 (E): N 122.981 122.981 121.991 0.990 RESID 151 (E): HA 4.401 4.401 4.505 -0.104 RESID 151 (E): C 177.041 177.041 176.878 0.163 RESID 151 (E): CA 58.398 58.398 56.826 1.572 RESID 151 (E): CB 27.582 27.582 30.645 -3.063 RESID 151 (E): H 10.520 10.520 8.702 1.818 RESID 152 (L): N 120.119 120.119 120.490 -0.371 RESID 152 (L): HA 4.691 4.691 4.787 -0.096 RESID 152 (L): C 177.222 177.222 176.767 0.455 RESID 152 (L): CA 54.309 54.309 54.098 0.211 RESID 152 (L): CB 41.935 41.935 41.880 0.055 RESID 152 (L): H 7.589 7.589 8.260 -0.671 RESID 153 (T): N 119.637 119.637 116.900 2.737 RESID 153 (T): HA 3.592 3.592 3.779 -0.187 RESID 153 (T): C 174.178 174.178 176.169 -1.991 RESID 153 (T): CA 67.960 67.960 67.125 0.835 RESID 153 (T): CB 69.023 69.023 68.678 0.345 RESID 153 (T): H 7.469 7.469 8.030 -0.561 RESID 154 (A): N 123.665 123.665 120.830 2.835 RESID 154 (A): HA 3.888 3.888 4.236 -0.348 RESID 154 (A): C 180.417 180.417 179.547 0.870 RESID 154 (A): CA 56.538 56.538 54.080 2.458 RESID 154 (A): CB 17.222 17.222 18.545 -1.323 RESID 154 (A): H 9.077 9.077 8.395 0.682 RESID 155 (E): N 119.661 119.661 119.197 0.464 RESID 155 (E): HA 4.252 4.252 4.108 0.144 RESID 155 (E): C 178.518 178.518 179.242 -0.724 RESID 155 (E): CA 58.818 58.818 59.055 -0.237 RESID 155 (E): CB 29.707 29.707 29.386 0.321 RESID 155 (E): H 8.647 8.647 7.835 0.812 RESID 156 (R): N 120.739 120.739 119.350 1.389 RESID 156 (R): HA 4.218 4.218 4.091 0.127 RESID 156 (R): C 177.252 177.252 178.817 -1.565 RESID 156 (R): CA 60.469 60.469 59.463 1.006 RESID 156 (R): CB 31.023 31.023 30.193 0.830 RESID 156 (R): H 8.129 8.129 8.492 -0.363 RESID 157 (V): N 117.372 117.372 116.926 0.446 RESID 157 (V): HA 3.319 3.319 3.833 -0.514 RESID 157 (V): C 177.192 177.192 177.671 -0.479 RESID 157 (V): CA 67.400 67.400 65.988 1.412 RESID 157 (V): CB 31.832 31.832 30.681 1.151 RESID 157 (V): H 8.578 8.578 7.603 0.975 RESID 158 (E): N 118.631 118.631 122.221 -3.590 RESID 158 (E): HA 4.197 4.197 4.053 0.144 RESID 158 (E): C 179.995 179.995 179.003 0.992 RESID 158 (E): CA 59.738 59.738 60.106 -0.368 RESID 158 (E): CB 29.177 29.177 29.198 -0.021 RESID 158 (E): H 8.046 8.046 7.710 0.336 RESID 159 (K): N 118.860 118.860 119.787 -0.927 RESID 159 (K): HA 4.186 4.186 4.127 0.059 RESID 159 (K): C 179.844 179.844 179.372 0.472 RESID 159 (K): CA 59.995 59.995 59.506 0.489 RESID 159 (K): CB 33.692 33.692 32.653 1.039 RESID 159 (K): H 8.522 8.522 8.238 0.284 RESID 160 (W): N 125.100 125.100 121.506 3.594 RESID 160 (W): HA 4.370 4.370 4.629 -0.259 RESID 160 (W): C 178.006 178.006 177.746 0.260 RESID 160 (W): CA 62.814 62.814 61.537 1.277 RESID 160 (W): CB 28.792 28.792 29.636 -0.844 RESID 160 (W): H 9.076 9.076 8.459 0.617 RESID 161 (V): N 118.402 118.402 119.569 -1.167 RESID 161 (V): HA 3.370 3.370 3.150 0.220 RESID 161 (V): C 179.392 179.392 178.147 1.245 RESID 161 (V): CA 67.004 67.004 66.880 0.124 RESID 161 (V): CB 30.350 30.350 31.537 -1.187 RESID 161 (V): H 9.024 9.024 8.421 0.603 RESID 162 (K): N 123.209 123.209 119.192 4.017 RESID 162 (K): HA 4.002 4.002 3.880 0.122 RESID 162 (K): C 178.759 178.759 178.809 -0.050 RESID 162 (K): CA 60.372 60.372 60.050 0.322 RESID 162 (K): CB 32.364 32.364 32.239 0.125 RESID 162 (K): H 7.820 7.820 8.201 -0.381 RESID 163 (Q): N 121.722 121.722 118.370 3.352 RESID 163 (Q): HA 4.190 4.190 4.048 0.142 RESID 163 (Q): C 179.935 179.935 178.322 1.613 RESID 163 (Q): CA 59.726 59.726 58.498 1.228 RESID 163 (Q): CB 29.022 29.022 28.551 0.471 RESID 163 (Q): H 8.126 8.126 7.593 0.533 RESID 164 (I): N 114.390 114.390 116.884 -2.494 RESID 164 (I): HA 3.990 3.990 3.718 0.272 RESID 164 (I): C 178.156 178.156 177.844 0.312 RESID 164 (I): CA 65.176 65.176 63.977 1.199 RESID 164 (I): CB 37.678 37.678 37.061 0.617 RESID 164 (I): H 9.110 9.110 7.989 1.121 RESID 165 (S): N 119.660 119.660 116.879 2.781 RESID 165 (S): HA 3.976 3.976 4.002 -0.026 RESID 165 (S): C 176.438 176.438 176.274 0.164 RESID 165 (S): CA 63.180 63.180 62.819 0.361 RESID 165 (S): CB 62.383 62.383 62.614 -0.231 RESID 165 (S): H 8.278 8.278 8.589 -0.311 RESID 166 (E): N 122.290 122.290 119.717 2.573 RESID 166 (E): HA 4.210 4.210 4.240 -0.030 RESID 166 (E): C 179.965 179.965 177.756 2.209 RESID 166 (E): CA 59.195 59.195 58.018 1.177 RESID 166 (E): CB 29.244 29.244 29.282 -0.038 RESID 166 (E): H 7.345 7.345 7.807 -0.462 RESID 167 (E): N 120.787 120.787 119.260 1.527 RESID 167 (E): HA 3.939 3.939 4.004 -0.065 RESID 167 (E): C 178.518 178.518 178.024 0.494 RESID 167 (E): CA 60.000 60.000 58.603 1.397 RESID 167 (E): CB 30.800 30.800 30.108 0.692 RESID 167 (E): H 8.413 8.413 7.770 0.643 RESID 168 (L): N 115.420 115.420 116.514 -1.094 RESID 168 (L): HA 4.137 4.137 4.278 -0.141 RESID 168 (L): C 175.896 175.896 176.473 -0.577 RESID 168 (L): CA 54.780 54.780 54.362 0.418 RESID 168 (L): CB 43.300 43.300 42.401 0.899 RESID 168 (L): H 8.553 8.553 7.866 0.687 RESID 169 (H): N 113.347 113.347 112.441 0.906 RESID 169 (H): HA 4.351 4.351 4.302 0.049 RESID 169 (H): C 175.835 175.835 175.936 -0.101 RESID 169 (H): CA 56.273 56.273 56.920 -0.648 RESID 169 (H): CB 25.722 25.722 26.468 -0.747 RESID 169 (H): H 7.550 7.550 7.719 -0.169 RESID 170 (L): N 117.250 117.250 118.122 -0.872 RESID 170 (L): HA 4.003 4.003 4.120 -0.117 RESID 170 (L): C 178.096 178.096 177.674 0.422 RESID 170 (L): CA 57.968 57.968 56.474 1.494 RESID 170 (L): CB 41.858 41.858 41.503 0.355 RESID 170 (L): H 8.069 8.069 7.889 0.180 RESID 171 (D): N 117.300 117.300 120.362 -3.062 RESID 171 (D): HA 4.335 4.335 4.281 0.054 RESID 171 (D): C 177.915 177.915 178.143 -0.228 RESID 171 (D): CA 56.690 56.690 58.227 -1.537 RESID 171 (D): CB 40.060 40.060 40.805 -0.745 RESID 171 (D): H 8.732 8.732 8.388 0.344 RESID 172 (E): N 119.203 119.203 116.348 2.855 RESID 172 (E): HA 4.227 4.227 4.191 0.036 RESID 172 (E): C 178.277 178.277 177.403 0.874 RESID 172 (E): CA 58.132 58.132 58.060 0.072 RESID 172 (E): CB 30.000 30.000 29.521 0.479 RESID 172 (E): H 7.804 7.804 8.112 -0.308 RESID 173 (I): N 119.519 119.519 116.935 2.584 RESID 173 (I): HA 4.053 4.053 4.131 -0.078 RESID 173 (I): C 178.006 178.006 178.218 -0.212 RESID 173 (I): CA 63.600 63.600 63.250 0.350 RESID 173 (I): CB 39.000 39.000 39.352 -0.352 RESID 173 (I): H 7.787 7.787 7.623 0.164 RESID 174 (L): N 121.260 121.260 118.075 3.185 RESID 174 (L): HA 4.286 4.286 4.326 -0.040 RESID 174 (L): C 177.704 177.704 177.527 0.177 RESID 174 (L): CA 56.273 56.273 57.414 -1.141 RESID 174 (L): CB 42.459 42.459 42.387 0.072 RESID 174 (L): H 8.241 8.241 8.519 -0.278 RESID 175 (N): N 118.280 118.280 117.610 0.670 RESID 175 (N): HA 4.829 4.829 4.818 0.011 RESID 175 (N): C 173.846 173.846 175.139 -1.293 RESID 175 (N): CA 53.222 53.222 51.617 1.605 RESID 175 (N): CB 39.271 39.271 39.209 0.062 RESID 175 (N): H 7.883 7.883 7.997 -0.114 N HA C CA CB H RESID 3 (I): 1.922 0.222 0.122 0.962 0.965 0.379 RESID 4 (T): -2.085 -0.043 -1.060 0.748 -0.681 0.215 RESID 5 (G): 3.350 ----- -1.465 0.356 ----- -0.319 RESID 6 (I): -0.827 0.583 0.277 -0.907 0.357 -0.372 RESID 7 (F): 0.354 0.525 -0.619 -1.328 1.438 0.203 RESID 8 (F): -0.764 0.937 -2.900 -0.459 1.601 -0.239 RESID 9 (G): -0.369 ----- 0.073 1.187 ----- -0.138 RESID 10 (S): -0.568 0.292 0.452 0.831 0.442 0.495 RESID 11 (D): -15.816 0.248 1.761 -0.119 -1.583 2.354 RESID 12 (T): -0.514 0.264 -0.643 -1.774 -0.623 0.983 RESID 13 (G): 0.661 ----- 1.752 1.128 ----- -0.019 RESID 14 (N): 9.188 0.163 1.950 1.251 -1.733 2.861 RESID 15 (T): 6.972 0.401 0.903 0.963 -0.623 3.622 RESID 16 (E): -0.531 -0.453 -0.986 -0.265 -0.544 -1.898 RESID 17 (N): -0.493 -0.094 0.499 0.169 -0.752 0.191 RESID 18 (I): -1.109 0.034 -0.076 -1.034 -1.872 0.357 RESID 19 (A): 0.892 -0.174 -0.726 0.160 0.701 -0.151 RESID 20 (K): -2.483 -0.136 0.528 0.321 -0.223 -0.424 RESID 21 (M): 4.661 -0.058 0.938 0.159 1.700 0.282 RESID 22 (I): 1.540 -0.503 -0.787 0.137 0.146 0.179 RESID 23 (Q): -0.387 -0.426 -1.355 0.304 -0.814 -0.392 RESID 24 (K): 0.158 -0.084 -1.060 0.390 0.294 -0.198 RESID 25 (Q): 0.376 -0.081 0.103 -0.042 0.027 -0.248 RESID 26 (L): 1.202 -0.184 0.381 1.094 0.127 0.024 RESID 27 (G): 3.073 ----- 0.221 -0.589 ----- 0.218 RESID 28 (K): 2.882 -0.055 -0.402 0.965 -0.111 0.232 RESID 29 (D): -1.976 0.007 -1.098 -0.802 -1.125 0.550 RESID 30 (V): 2.632 0.056 -0.468 0.308 0.449 0.057 RESID 31 (A): 3.366 0.330 0.428 -0.432 0.532 -0.124 RESID 32 (D): 2.053 -0.110 0.235 0.441 -0.948 -0.502 RESID 33 (V): -2.861 -0.250 -1.084 -0.204 1.069 0.065 RESID 34 (H): 0.738 -0.181 -0.641 -0.876 -0.589 -0.288 RESID 35 (D): 4.088 -1.487 3.445 -0.759 -1.241 0.042 RESID 36 (I): -20.347 0.216 -1.497 -3.419 2.250 1.013 RESID 37 (A): 0.891 -0.097 -0.303 -0.769 0.867 0.220 RESID 38 (K): -1.185 0.266 0.037 -2.231 0.220 -0.358 RESID 39 (S): 0.491 0.336 -2.629 0.710 0.325 -0.487 RESID 40 (S): 4.196 0.182 -0.634 -0.745 1.379 1.036 RESID 41 (K): -0.486 -0.271 -0.441 1.328 1.064 0.226 RESID 42 (E): 0.625 -0.256 1.257 2.376 -0.730 0.342 RESID 43 (D): -1.273 -0.078 -0.955 1.075 -0.173 -0.058 RESID 44 (L): -1.550 -0.435 -0.408 1.598 0.560 -0.867 RESID 45 (E): -2.765 -0.512 0.021 0.579 0.880 -0.621 RESID 46 (A): -2.193 -0.133 -1.143 0.158 -0.095 -0.422 RESID 47 (Y): -1.335 0.284 -0.012 -2.076 2.277 -0.227 RESID 48 (D): 1.389 0.136 -1.295 -0.417 -1.116 1.225 RESID 49 (I): -0.029 0.271 0.390 -0.108 0.193 -0.572 RESID 50 (L): 0.794 0.460 -0.722 -0.831 3.318 -0.004 RESID 51 (L): -1.713 0.627 0.604 -0.748 -0.199 -0.005 RESID 52 (L): -2.053 0.358 -2.127 -0.508 -2.121 -0.035 RESID 53 (G): -0.973 ----- 3.021 0.159 ----- 0.132 RESID 54 (I): 3.385 1.079 ----- -0.921 0.744 0.826 RESID 55 (P): ----- 0.404 -1.127 -0.028 -0.306 ----- RESID 56 (T): -3.242 -0.520 -2.096 0.314 -0.824 -1.471 RESID 57 (W): 4.064 -1.846 -2.531 -0.003 2.523 -0.073 RESID 58 (Y): -6.200 0.124 -1.051 1.350 0.480 -2.532 RESID 59 (Y): -3.925 -0.478 -0.440 1.772 -2.482 0.059 RESID 60 (G): -1.420 ----- 0.711 1.168 ----- -0.375 RESID 61 (E): 2.751 -0.392 0.645 1.174 -3.542 0.126 RESID 62 (A): -0.817 -1.017 -0.678 0.810 0.544 0.078 RESID 63 (Q): 2.356 -0.253 -0.663 1.661 ----- -2.314 RESID 64 (C): 0.591 -0.001 -1.476 -1.100 0.157 0.071 RESID 65 (D): 0.885 -0.010 0.790 0.231 0.309 -1.346 RESID 66 (W): 2.281 0.219 -0.826 -0.049 0.549 -0.171 RESID 67 (D): 0.302 -0.777 0.646 -0.177 1.392 -0.286 RESID 68 (D): -3.064 -0.110 -0.255 0.083 -0.233 -0.138 RESID 69 (F): 2.931 0.069 1.356 -0.201 1.901 0.333 RESID 70 (F): 2.753 0.738 -0.337 -3.967 -0.878 0.707 RESID 71 (P): ----- -0.097 1.737 1.312 -0.043 ----- RESID 72 (T): 0.505 -0.158 -0.181 1.169 -1.134 0.010 RESID 73 (L): 1.234 -0.039 -0.234 -0.076 1.780 -0.132 RESID 74 (E): -3.663 -0.413 -0.144 -0.476 0.675 -0.002 RESID 75 (E): -0.966 0.044 0.704 -0.227 0.088 -0.244 RESID 76 (I): 2.343 0.115 0.413 -0.260 0.258 0.168 RESID 77 (D): 2.952 0.184 1.933 0.289 -2.816 0.750 RESID 78 (F): 2.981 -0.541 -0.133 2.285 0.388 -0.611 RESID 79 (N): 0.388 -0.045 0.240 0.920 0.372 -0.062 RESID 80 (G): 1.312 ----- -0.279 0.029 ----- 0.207 RESID 81 (K): -1.885 0.499 0.125 0.113 0.544 0.426 RESID 82 (L): 3.324 0.257 -0.692 -0.654 0.775 -0.276 RESID 83 (V): -0.276 0.544 -0.730 -1.124 0.781 -0.159 RESID 84 (A): -0.373 -0.447 -0.604 0.889 1.077 -0.083 RESID 85 (L): 3.195 0.010 -1.605 -0.160 0.854 2.176 RESID 86 (F): -2.769 0.082 -0.232 -0.524 1.145 0.065 RESID 87 (G): -1.620 ----- -1.367 0.592 ----- -0.366 RESID 88 (C): -5.478 1.382 0.640 -1.688 1.579 -2.865 RESID 89 (G): -1.070 ----- 1.663 1.790 ----- 0.360 RESID 90 (D): 3.894 0.631 -0.036 -0.833 0.586 0.267 RESID 91 (Q): -1.441 -0.228 -0.981 0.534 2.345 0.826 RESID 92 (E): -4.223 0.123 0.799 1.512 -0.350 0.427 RESID 93 (D): 0.284 -0.197 -2.291 -0.709 -0.487 -0.668 RESID 94 (Y): -2.408 -0.172 -0.556 0.791 1.102 -0.998 RESID 95 (A): -1.521 -0.342 1.384 0.753 1.739 -0.867 RESID 96 (E): -0.301 0.024 -1.815 -0.131 -0.439 0.578 RESID 97 (Y): 5.004 0.669 5.355 0.124 1.928 0.007 RESID 98 (F): 0.901 0.619 -1.100 -1.109 -0.831 -0.341 RESID 99 (C): -2.547 0.038 -0.355 2.790 -1.087 0.164 RESID 100 (D): -5.067 -0.375 1.737 0.982 0.718 -0.867 RESID 101 (A): -2.730 -0.026 -0.632 -0.028 0.221 1.086 RESID 102 (L): -3.286 -0.312 0.421 0.411 1.272 -0.602 RESID 103 (G): -1.130 ----- -0.613 -0.653 ----- -0.744 RESID 104 (T): 1.234 -0.223 0.661 -0.135 -0.371 -0.053 RESID 105 (I): -2.274 -0.382 0.011 0.819 0.044 0.100 RESID 106 (R): 5.407 -0.253 -1.594 0.161 -2.733 -0.849 RESID 107 (D): -0.797 -0.112 -0.440 -0.172 -0.992 0.033 RESID 108 (I): -0.589 -0.219 0.657 0.452 0.215 -0.520 RESID 109 (I): -7.038 0.025 -0.097 -0.723 -0.014 -0.855 RESID 110 (E): 4.715 0.011 0.169 2.015 -0.686 0.457 RESID 111 (P): ----- 0.253 -0.691 0.638 -0.325 ----- RESID 112 (R): -2.156 0.190 -0.822 0.448 0.573 -1.465 RESID 113 (G): 0.493 ----- 0.637 0.622 ----- -0.209 RESID 114 (A): -2.226 -0.571 -0.663 1.062 0.064 -0.700 RESID 115 (T): 1.295 -0.084 -0.450 -0.088 0.392 -0.885 RESID 116 (I): 0.972 0.182 0.487 1.854 0.476 0.177 RESID 117 (V): 3.055 -0.143 -0.660 -0.853 -1.896 -0.063 RESID 118 (G): 0.122 ----- 0.962 2.073 ----- -0.021 RESID 119 (H): 0.468 -0.105 1.395 0.186 -0.763 1.004 RESID 120 (W): -2.940 1.010 -1.125 -0.481 2.818 -0.671 RESID 121 (P): ----- 0.133 -0.780 0.910 -0.320 ----- RESID 122 (T): 0.062 0.421 1.117 -1.177 -0.081 -0.576 RESID 123 (A): 2.301 0.377 1.489 1.265 1.037 -0.912 RESID 124 (G): 4.899 ----- -0.751 0.515 ----- 0.772 RESID 125 (Y): 2.685 0.783 0.261 -0.899 2.130 0.011 RESID 126 (H): 7.382 1.182 -2.203 -2.284 0.814 1.906 RESID 127 (F): -0.568 0.331 -3.569 -0.940 -2.063 0.083 RESID 128 (E): 0.166 0.289 0.032 -1.492 1.946 0.178 RESID 129 (A): 3.821 -0.020 -1.622 0.662 0.437 1.106 RESID 130 (S): -2.379 -0.012 2.179 -0.802 0.825 -0.479 RESID 131 (K): 6.754 -0.151 -0.526 0.780 -0.723 1.188 RESID 132 (G): 0.114 ----- -0.044 0.758 ----- 1.380 RESID 133 (L): -1.763 0.528 1.236 -0.049 -1.596 -0.383 RESID 134 (A): -0.151 -0.153 -0.346 -0.579 -0.792 0.110 RESID 135 (D): -1.165 -0.284 -0.333 -0.216 -3.359 0.436 RESID 136 (D): -6.656 -0.007 -0.374 1.007 -0.164 -0.350 RESID 137 (D): -3.715 0.216 1.493 -0.605 0.519 -0.038 RESID 138 (H): -0.259 0.292 0.909 1.558 -0.570 0.096 RESID 139 (F): 1.315 0.184 0.099 0.032 3.295 0.396 RESID 140 (V): -1.075 -0.352 -2.317 -2.733 0.236 0.363 RESID 141 (G): 2.043 ----- -1.087 0.759 ----- -0.706 RESID 142 (L): -3.340 -0.877 -1.069 1.863 -1.729 -0.379 RESID 143 (A): -1.985 -0.054 -3.135 -0.993 0.352 -2.576 RESID 144 (I): 8.837 0.572 -1.565 -6.796 -0.327 0.753 RESID 145 (D): 7.255 1.097 2.034 -1.100 0.291 0.268 RESID 146 (E): 4.644 0.116 2.208 -0.228 0.602 -0.299 RESID 147 (D): -0.085 -0.098 3.367 3.009 -1.065 -0.174 RESID 148 (R): -4.869 0.321 3.124 -2.509 -0.288 1.823 RESID 149 (Q): -5.344 1.310 1.627 -3.064 2.877 -0.767 RESID 150 (P): ----- 0.362 3.265 1.929 -1.526 ----- RESID 151 (E): 0.990 -0.104 0.163 1.572 -3.063 1.818 RESID 152 (L): -0.371 -0.096 0.455 0.211 0.055 -0.671 RESID 153 (T): 2.737 -0.187 -1.991 0.835 0.345 -0.561 RESID 154 (A): 2.835 -0.348 0.870 2.458 -1.323 0.682 RESID 155 (E): 0.464 0.144 -0.724 -0.237 0.321 0.812 RESID 156 (R): 1.389 0.127 -1.565 1.006 0.830 -0.363 RESID 157 (V): 0.446 -0.514 -0.479 1.412 1.151 0.975 RESID 158 (E): -3.590 0.144 0.992 -0.368 -0.021 0.336 RESID 159 (K): -0.927 0.059 0.472 0.489 1.039 0.284 RESID 160 (W): 3.594 -0.259 0.260 1.277 -0.844 0.617 RESID 161 (V): -1.167 0.220 1.245 0.124 -1.187 0.603 RESID 162 (K): 4.017 0.122 -0.050 0.322 0.125 -0.381 RESID 163 (Q): 3.352 0.142 1.613 1.228 0.471 0.533 RESID 164 (I): -2.494 0.272 0.312 1.199 0.617 1.121 RESID 165 (S): 2.781 -0.026 0.164 0.361 -0.231 -0.311 RESID 166 (E): 2.573 -0.030 2.209 1.177 -0.038 -0.462 RESID 167 (E): 1.527 -0.065 0.494 1.397 0.692 0.643 RESID 168 (L): -1.094 -0.141 -0.577 0.418 0.899 0.687 RESID 169 (H): 0.906 0.049 -0.101 -0.648 -0.747 -0.169 RESID 170 (L): -0.872 -0.117 0.422 1.494 0.355 0.180 RESID 171 (D): -3.062 0.054 -0.228 -1.537 -0.745 0.344 RESID 172 (E): 2.855 0.036 0.874 0.072 0.479 -0.308 RESID 173 (I): 2.584 -0.078 -0.212 0.350 -0.352 0.164 RESID 174 (L): 3.185 -0.040 0.177 -1.141 0.072 -0.278 RESID 175 (N): 0.670 0.011 -1.293 1.605 0.062 -0.114 DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 168 Average Difference: -0.137 +/- 3.511 ppm DATA CS_STAT_INFO HA RMS: 0.513 ppm Count: 189 Average Difference: -0.058 +/- 0.511 ppm DATA CS_STAT_INFO C RMS: 1.327 ppm Count: 173 Average Difference: 0.058 +/- 1.330 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 174 Average Difference: -0.128 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 158 Average Difference: -0.091 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.839 ppm Count: 168 Average Difference: -0.027 +/- 0.841 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.759 -0.507 RESID 2 (A): C 174.479 174.479 178.038 -3.559 RESID 2 (A): CA 53.468 53.468 51.605 1.863 RESID 2 (A): CB 19.167 19.167 20.033 -0.866 RESID 3 (I): N 116.571 116.571 115.512 1.059 RESID 3 (I): HA 4.545 4.545 4.410 0.135 RESID 3 (I): C 175.806 175.806 175.899 -0.093 RESID 3 (I): CA 63.195 63.195 62.276 0.919 RESID 3 (I): CB 39.410 39.410 38.754 0.656 RESID 3 (I): H 8.456 8.456 8.136 0.320 RESID 4 (T): N 115.734 115.734 117.884 -2.150 RESID 4 (T): HA 5.124 5.124 5.219 -0.095 RESID 4 (T): C 172.410 172.410 173.588 -1.178 RESID 4 (T): CA 61.724 61.724 61.370 0.354 RESID 4 (T): CB 70.059 70.059 71.086 -1.027 RESID 4 (T): H 8.244 8.244 8.186 0.058 RESID 5 (G): N 116.016 116.016 111.531 4.485 RESID 5 (G): C 171.077 171.077 172.262 -1.185 RESID 5 (G): CA 43.509 43.509 43.198 0.311 RESID 5 (G): H 8.554 8.554 8.859 -0.305 RESID 6 (I): N 126.504 126.504 126.925 -0.421 RESID 6 (I): HA 5.451 5.451 4.931 0.520 RESID 6 (I): C 175.245 175.245 174.953 0.292 RESID 6 (I): CA 59.918 59.918 60.630 -0.712 RESID 6 (I): CB 38.208 38.208 37.972 0.236 RESID 6 (I): H 8.719 8.719 8.984 -0.265 RESID 7 (F): N 127.559 127.559 126.921 0.638 RESID 7 (F): HA 5.613 5.613 5.076 0.537 RESID 7 (F): C 174.634 174.634 175.199 -0.565 RESID 7 (F): CA 55.663 55.663 56.959 -1.296 RESID 7 (F): CB 41.688 41.688 40.023 1.665 RESID 7 (F): H 9.609 9.609 9.441 0.168 RESID 8 (F): N 120.006 120.006 120.981 -0.975 RESID 8 (F): HA 6.224 6.224 5.379 0.845 RESID 8 (F): C 171.212 171.212 174.167 -2.955 RESID 8 (F): CA 54.679 54.679 55.041 -0.362 RESID 8 (F): CB 43.521 43.521 42.155 1.366 RESID 8 (F): H 8.545 8.545 8.811 -0.266 RESID 9 (G): N 109.650 109.650 110.065 -0.415 RESID 9 (G): C 172.512 172.512 172.668 -0.156 RESID 9 (G): CA 44.318 44.318 43.544 0.774 RESID 9 (G): H 7.701 7.701 7.645 0.056 RESID 10 (S): N 115.953 115.953 114.883 1.070 RESID 10 (S): HA 5.001 5.001 4.639 0.362 RESID 10 (S): C 173.439 173.439 172.671 0.768 RESID 10 (S): CA 58.308 58.308 58.197 0.111 RESID 10 (S): CB 66.423 66.423 66.367 0.056 RESID 10 (S): H 8.634 8.634 7.817 0.817 RESID 11 (D): N 104.000 104.000 121.847 -17.847 RESID 11 (D): HA 4.974 4.974 4.726 0.248 RESID 11 (D): C 179.108 179.108 176.760 2.348 RESID 11 (D): CA 55.549 55.549 55.217 0.332 RESID 11 (D): CB 40.100 40.100 40.775 -0.675 RESID 11 (D): H 11.201 11.201 8.574 2.627 RESID 12 (T): N 112.000 112.000 112.093 -0.093 RESID 12 (T): HA 4.804 4.804 4.460 0.344 RESID 12 (T): C 175.080 175.080 175.078 0.002 RESID 12 (T): CA 60.237 60.237 61.577 -1.340 RESID 12 (T): CB 68.567 68.567 69.552 -0.985 RESID 12 (T): H 9.311 9.311 8.047 1.264 RESID 13 (G): N 112.221 112.221 110.068 2.153 RESID 13 (G): C 176.690 176.690 175.745 0.945 RESID 13 (G): CA 46.300 46.300 45.789 0.511 RESID 13 (G): H 8.000 8.000 8.171 -0.171 RESID 14 (N): N 128.520 128.520 118.686 9.834 RESID 14 (N): HA 4.626 4.626 4.421 0.205 RESID 14 (N): C 178.888 178.888 176.723 2.165 RESID 14 (N): CA 57.064 57.064 55.165 1.899 RESID 14 (N): CB 36.834 36.834 38.445 -1.611 RESID 14 (N): H 11.112 11.112 8.548 2.564 RESID 15 (T): N 122.550 122.550 116.586 5.964 RESID 15 (T): HA 4.369 4.369 4.028 0.341 RESID 15 (T): C 176.786 176.786 175.571 1.215 RESID 15 (T): CA 67.325 67.325 65.742 1.583 RESID 15 (T): CB 67.961 67.961 68.145 -0.184 RESID 15 (T): H 11.327 11.327 7.737 3.590 RESID 16 (E): N 120.578 120.578 122.125 -1.547 RESID 16 (E): HA 2.287 2.287 2.465 -0.178 RESID 16 (E): C 176.642 176.642 177.869 -1.227 RESID 16 (E): CA 59.069 59.069 59.523 -0.454 RESID 16 (E): CB 28.377 28.377 29.035 -0.658 RESID 16 (E): H 6.590 6.590 7.896 -1.306 RESID 17 (N): N 118.000 118.000 117.994 0.006 RESID 17 (N): HA 4.310 4.310 4.418 -0.108 RESID 17 (N): C 178.255 178.255 177.638 0.617 RESID 17 (N): CA 56.301 56.301 55.904 0.397 RESID 17 (N): CB 37.638 37.638 37.965 -0.327 RESID 17 (N): H 7.705 7.705 7.572 0.133 RESID 18 (I): N 119.430 119.430 120.071 -0.641 RESID 18 (I): HA 3.652 3.652 3.604 0.048 RESID 18 (I): C 177.564 177.564 177.800 -0.236 RESID 18 (I): CA 62.500 62.500 63.102 -0.602 RESID 18 (I): CB 34.551 34.551 36.369 -1.818 RESID 18 (I): H 8.141 8.141 7.194 0.947 RESID 19 (A): N 123.208 123.208 122.571 0.637 RESID 19 (A): HA 3.669 3.669 3.835 -0.166 RESID 19 (A): C 178.888 178.888 179.604 -0.716 RESID 19 (A): CA 55.655 55.655 55.465 0.190 RESID 19 (A): CB 18.815 18.815 18.067 0.748 RESID 19 (A): H 8.304 8.304 8.321 -0.017 RESID 20 (K): N 116.460 116.460 119.008 -2.548 RESID 20 (K): HA 3.816 3.816 3.970 -0.154 RESID 20 (K): C 179.666 179.666 179.151 0.515 RESID 20 (K): CA 59.822 59.822 59.443 0.379 RESID 20 (K): CB 32.098 32.098 32.346 -0.248 RESID 20 (K): H 7.722 7.722 8.083 -0.361 RESID 21 (M): N 123.880 123.880 118.632 5.248 RESID 21 (M): HA 3.946 3.946 4.016 -0.070 RESID 21 (M): C 179.435 179.435 178.411 1.024 RESID 21 (M): CA 59.662 59.662 59.550 0.112 RESID 21 (M): CB 34.262 34.262 32.517 1.745 RESID 21 (M): H 8.336 8.336 8.141 0.195 RESID 22 (I): N 122.065 122.065 120.605 1.460 RESID 22 (I): HA 3.245 3.245 3.505 -0.260 RESID 22 (I): C 177.592 177.592 177.589 0.003 RESID 22 (I): CA 65.724 65.724 65.960 -0.236 RESID 22 (I): CB 37.677 37.677 37.417 0.260 RESID 22 (I): H 8.500 8.500 8.141 0.359 RESID 23 (Q): N 119.264 119.264 119.598 -0.334 RESID 23 (Q): HA 3.444 3.444 3.872 -0.428 RESID 23 (Q): C 177.017 177.017 178.421 -1.404 RESID 23 (Q): CA 59.691 59.691 59.184 0.507 RESID 23 (Q): CB 27.848 27.848 28.673 -0.825 RESID 23 (Q): H 7.985 7.985 8.208 -0.223 RESID 24 (K): N 118.970 118.970 118.417 0.553 RESID 24 (K): HA 3.920 3.920 4.051 -0.131 RESID 24 (K): C 178.427 178.427 179.451 -1.024 RESID 24 (K): CA 59.160 59.160 58.521 0.639 RESID 24 (K): CB 32.364 32.364 31.924 0.440 RESID 24 (K): H 7.942 7.942 8.137 -0.195 RESID 25 (Q): N 118.400 118.400 117.877 0.523 RESID 25 (Q): HA 4.003 4.003 4.132 -0.129 RESID 25 (Q): C 178.226 178.226 178.189 0.037 RESID 25 (Q): CA 58.083 58.083 58.255 -0.172 RESID 25 (Q): CB 28.910 28.910 29.093 -0.183 RESID 25 (Q): H 7.636 7.636 7.905 -0.269 RESID 26 (L): N 119.080 119.080 113.068 6.012 RESID 26 (L): HA 4.019 4.019 4.600 -0.581 RESID 26 (L): C 177.247 177.247 177.190 0.057 RESID 26 (L): CA 57.069 57.069 54.457 2.612 RESID 26 (L): CB 43.149 43.149 42.422 0.727 RESID 26 (L): H 8.098 8.098 7.788 0.310 RESID 27 (G): N 107.750 107.750 108.208 -0.458 RESID 27 (G): C 175.231 175.231 175.210 0.021 RESID 27 (G): CA 44.060 44.060 44.678 -0.618 RESID 27 (G): H 8.050 8.050 7.900 0.150 RESID 28 (K): N 125.187 125.187 121.562 3.625 RESID 28 (K): HA 4.223 4.223 4.235 -0.012 RESID 28 (K): C 176.372 176.372 176.882 -0.510 RESID 28 (K): CA 58.929 58.929 57.737 1.192 RESID 28 (K): CB 32.098 32.098 32.246 -0.148 RESID 28 (K): H 8.786 8.786 8.652 0.134 RESID 29 (D): N 115.960 115.960 119.328 -3.368 RESID 29 (D): HA 4.575 4.575 4.522 0.053 RESID 29 (D): C 176.437 176.437 177.561 -1.124 RESID 29 (D): CA 55.210 55.210 56.428 -1.218 RESID 29 (D): CB 39.802 39.802 40.986 -1.184 RESID 29 (D): H 8.919 8.919 8.154 0.765 RESID 30 (V): N 120.609 120.609 118.170 2.439 RESID 30 (V): HA 4.056 4.056 3.881 0.175 RESID 30 (V): C 174.656 174.656 174.932 -0.276 RESID 30 (V): CA 63.720 63.720 64.222 -0.502 RESID 30 (V): CB 32.838 32.838 32.522 0.316 RESID 30 (V): H 7.573 7.573 7.423 0.150 RESID 31 (A): N 123.100 123.100 118.230 4.870 RESID 31 (A): HA 5.531 5.531 5.222 0.309 RESID 31 (A): C 175.174 175.174 174.713 0.461 RESID 31 (A): CA 50.162 50.162 50.137 0.025 RESID 31 (A): CB 23.331 23.331 22.660 0.671 RESID 31 (A): H 7.951 7.951 7.821 0.130 RESID 32 (D): N 121.576 121.576 120.517 1.059 RESID 32 (D): HA 4.869 4.869 5.028 -0.159 RESID 32 (D): C 174.771 174.771 174.576 0.195 RESID 32 (D): CA 52.412 52.412 52.546 -0.134 RESID 32 (D): CB 43.787 43.787 44.576 -0.789 RESID 32 (D): H 8.175 8.175 8.604 -0.429 RESID 33 (V): N 120.428 120.428 124.213 -3.785 RESID 33 (V): HA 4.657 4.657 4.611 0.046 RESID 33 (V): C 174.252 174.252 175.263 -1.011 RESID 33 (V): CA 61.303 61.303 62.742 -1.439 RESID 33 (V): CB 33.876 33.876 32.545 1.331 RESID 33 (V): H 8.397 8.397 8.539 -0.142 RESID 34 (H): N 125.285 125.285 125.786 -0.501 RESID 34 (H): HA 4.553 4.553 4.804 -0.251 RESID 34 (H): C 171.920 171.920 172.548 -0.628 RESID 34 (H): CA 53.571 53.571 55.076 -1.505 RESID 34 (H): CB 33.420 33.420 34.214 -0.794 RESID 34 (H): H 8.945 8.945 9.259 -0.314 RESID 35 (D): N 124.120 124.120 120.184 3.936 RESID 35 (D): HA 3.297 3.297 4.912 -1.615 RESID 35 (D): C 179.780 179.780 176.163 3.617 RESID 35 (D): CA 51.756 51.756 52.837 -1.081 RESID 35 (D): CB 41.396 41.396 42.746 -1.350 RESID 35 (D): H 8.589 8.589 8.806 -0.217 RESID 36 (I): N 106.681 106.681 127.101 -20.420 RESID 36 (I): HA 3.554 3.554 3.366 0.188 RESID 36 (I): C 175.404 175.404 176.882 -1.478 RESID 36 (I): CA 59.350 59.350 62.552 -3.202 RESID 36 (I): CB 39.271 39.271 37.106 2.165 RESID 36 (I): H 9.705 9.705 8.848 0.857 RESID 37 (A): N 123.095 123.095 121.197 1.898 RESID 37 (A): HA 4.089 4.089 4.068 0.021 RESID 37 (A): C 178.140 178.140 177.980 0.160 RESID 37 (A): CA 53.616 53.616 54.361 -0.745 RESID 37 (A): CB 19.346 19.346 18.784 0.562 RESID 37 (A): H 8.261 8.261 7.818 0.443 RESID 38 (K): N 115.312 115.312 115.444 -0.132 RESID 38 (K): HA 4.611 4.611 4.390 0.221 RESID 38 (K): C 176.498 176.498 176.760 -0.262 RESID 38 (K): CA 54.147 54.147 56.181 -2.034 RESID 38 (K): CB 33.426 33.426 32.927 0.499 RESID 38 (K): H 7.437 7.437 7.637 -0.200 RESID 39 (S): N 115.623 115.623 116.507 -0.884 RESID 39 (S): HA 5.019 5.019 4.458 0.561 RESID 39 (S): C 171.402 171.402 173.812 -2.410 RESID 39 (S): CA 58.929 58.929 59.292 -0.363 RESID 39 (S): CB 65.538 65.538 64.387 1.151 RESID 39 (S): H 7.051 7.051 7.433 -0.382 RESID 40 (S): N 118.860 118.860 115.163 3.697 RESID 40 (S): HA 5.025 5.025 4.893 0.132 RESID 40 (S): C 174.741 174.741 174.570 0.171 RESID 40 (S): CA 56.003 56.003 57.285 -1.282 RESID 40 (S): CB 67.416 67.416 66.622 0.794 RESID 40 (S): H 9.377 9.377 8.358 1.019 RESID 41 (K): N 122.504 122.504 123.032 -0.528 RESID 41 (K): HA 3.738 3.738 4.067 -0.329 RESID 41 (K): C 177.391 177.391 178.385 -0.994 RESID 41 (K): CA 60.973 60.973 59.673 1.300 RESID 41 (K): CB 33.307 33.307 32.540 0.767 RESID 41 (K): H 9.098 9.098 8.835 0.263 RESID 42 (E): N 115.836 115.836 115.258 0.578 RESID 42 (E): HA 4.128 4.128 4.171 -0.043 RESID 42 (E): C 178.773 178.773 177.424 1.349 RESID 42 (E): CA 59.992 59.992 57.831 2.161 RESID 42 (E): CB 28.644 28.644 29.377 -0.733 RESID 42 (E): H 8.839 8.839 8.529 0.310 RESID 43 (D): N 119.589 119.589 120.476 -0.887 RESID 43 (D): HA 4.486 4.486 4.529 -0.043 RESID 43 (D): C 177.564 177.564 178.603 -1.039 RESID 43 (D): CA 57.601 57.601 56.599 1.002 RESID 43 (D): CB 40.806 40.806 40.991 -0.185 RESID 43 (D): H 7.794 7.794 7.741 0.053 RESID 44 (L): N 118.745 118.745 120.317 -1.572 RESID 44 (L): HA 3.971 3.971 4.282 -0.311 RESID 44 (L): C 178.600 178.600 179.035 -0.435 RESID 44 (L): CA 59.882 59.882 58.276 1.606 RESID 44 (L): CB 42.724 42.724 41.465 1.258 RESID 44 (L): H 6.854 6.854 7.749 -0.895 RESID 45 (E): N 114.280 114.280 116.859 -2.579 RESID 45 (E): HA 3.627 3.627 4.100 -0.473 RESID 45 (E): C 176.988 176.988 177.935 -0.947 RESID 45 (E): CA 58.676 58.676 58.243 0.433 RESID 45 (E): CB 30.238 30.238 29.069 1.169 RESID 45 (E): H 7.571 7.571 8.086 -0.515 RESID 46 (A): N 118.860 118.860 121.700 -2.840 RESID 46 (A): HA 4.038 4.038 4.084 -0.046 RESID 46 (A): C 176.901 176.901 177.903 -1.002 RESID 46 (A): CA 53.319 53.319 53.194 0.125 RESID 46 (A): CB 19.081 19.081 18.824 0.257 RESID 46 (A): H 7.026 7.026 7.294 -0.268 RESID 47 (Y): N 115.674 115.674 116.446 -0.772 RESID 47 (Y): HA 4.731 4.731 4.494 0.237 RESID 47 (Y): C 175.807 175.807 175.826 -0.019 RESID 47 (Y): CA 57.607 57.607 59.437 -1.830 RESID 47 (Y): CB 41.662 41.662 39.684 1.978 RESID 47 (Y): H 7.277 7.277 7.447 -0.170 RESID 48 (D): N 121.598 121.598 120.730 0.868 RESID 48 (D): HA 4.908 4.908 4.943 -0.035 RESID 48 (D): C 175.030 175.030 175.308 -0.278 RESID 48 (D): CA 55.208 55.208 54.803 0.405 RESID 48 (D): CB 41.646 41.646 42.821 -1.175 RESID 48 (D): H 9.546 9.546 8.560 0.986 RESID 49 (I): N 119.608 119.608 120.192 -0.584 RESID 49 (I): HA 5.294 5.294 5.150 0.144 RESID 49 (I): C 175.059 175.059 174.415 0.644 RESID 49 (I): CA 60.530 60.530 60.273 0.257 RESID 49 (I): CB 40.068 40.068 40.821 -0.753 RESID 49 (I): H 7.331 7.331 7.913 -0.582 RESID 50 (L): N 127.901 127.901 127.372 0.529 RESID 50 (L): HA 5.660 5.660 5.230 0.430 RESID 50 (L): C 174.598 174.598 175.186 -0.588 RESID 50 (L): CA 52.819 52.819 53.403 -0.584 RESID 50 (L): CB 48.037 48.037 43.275 4.763 RESID 50 (L): H 9.095 9.095 9.125 -0.030 RESID 51 (L): N 123.440 123.440 126.277 -2.837 RESID 51 (L): HA 6.032 6.032 5.423 0.609 RESID 51 (L): C 175.894 175.894 175.533 0.361 RESID 51 (L): CA 53.311 53.311 54.186 -0.875 RESID 51 (L): CB 44.318 44.318 44.092 0.226 RESID 51 (L): H 9.275 9.275 9.474 -0.199 RESID 52 (L): N 123.320 123.320 125.299 -1.979 RESID 52 (L): HA 5.656 5.656 5.321 0.335 RESID 52 (L): C 173.763 173.763 175.863 -2.100 RESID 52 (L): CA 52.877 52.877 53.523 -0.646 RESID 52 (L): CB 41.486 41.486 43.744 -2.258 RESID 52 (L): H 9.024 9.024 9.097 -0.073 RESID 53 (G): N 110.739 110.739 111.761 -1.022 RESID 53 (G): C 174.530 174.530 171.398 3.132 RESID 53 (G): CA 42.989 42.989 42.869 0.120 RESID 53 (G): H 9.283 9.283 9.234 0.049 RESID 54 (I): N 126.032 126.032 123.705 2.327 RESID 54 (I): HA 5.206 5.206 4.157 1.049 RESID 54 (I): CA 56.007 56.007 56.823 -0.816 RESID 54 (I): CB 42.990 42.990 41.963 1.027 RESID 54 (I): H 9.136 9.136 8.363 0.773 RESID 55 (P): HA 5.317 5.317 4.783 0.534 RESID 55 (P): C 174.771 174.771 176.369 -1.598 RESID 55 (P): CA 61.748 61.748 61.990 -0.242 RESID 55 (P): CB 33.014 33.014 32.477 0.537 RESID 56 (T): N 113.710 113.710 119.127 -5.417 RESID 56 (T): HA 4.582 4.582 4.848 -0.266 RESID 56 (T): C 171.719 171.719 173.873 -2.154 RESID 56 (T): CA 62.383 62.383 63.257 -0.874 RESID 56 (T): CB 69.692 69.692 70.439 -0.747 RESID 56 (T): H 6.599 6.599 7.942 -1.343 RESID 57 (W): N 130.050 130.050 125.440 4.610 RESID 57 (W): HA 2.626 2.626 4.383 -1.757 RESID 57 (W): C 172.611 172.611 175.130 -2.519 RESID 57 (W): CA 56.275 56.275 56.268 0.007 RESID 57 (W): CB 34.754 34.754 32.360 2.394 RESID 57 (W): H 8.865 8.865 8.760 0.105 RESID 58 (Y): N 112.793 112.793 118.147 -5.354 RESID 58 (Y): HA 4.216 4.216 4.067 0.149 RESID 58 (Y): C 173.619 173.619 174.657 -1.038 RESID 58 (Y): CA 59.200 59.200 58.120 1.080 RESID 58 (Y): CB 36.200 36.200 35.662 0.538 RESID 58 (Y): H 5.730 5.730 8.351 -2.621 RESID 59 (Y): N 112.220 112.220 115.669 -3.449 RESID 59 (Y): HA 3.395 3.395 3.890 -0.495 RESID 59 (Y): C 175.865 175.865 175.390 0.475 RESID 59 (Y): CA 59.460 59.460 57.736 1.724 RESID 59 (Y): CB 33.610 33.610 35.534 -1.924 RESID 59 (Y): H 7.661 7.661 7.553 0.108 RESID 60 (G): N 104.550 104.550 105.107 -0.557 RESID 60 (G): C 174.483 174.483 174.491 -0.008 RESID 60 (G): CA 46.178 46.178 45.287 0.891 RESID 60 (G): H 8.142 8.142 8.473 -0.331 RESID 61 (E): N 120.991 120.991 118.798 2.193 RESID 61 (E): HA 4.438 4.438 4.908 -0.470 RESID 61 (E): C 175.548 175.548 175.158 0.390 RESID 61 (E): CA 55.476 55.476 54.439 1.037 RESID 61 (E): CB 30.500 30.500 33.199 -2.699 RESID 61 (E): H 8.307 8.307 8.259 0.048 RESID 62 (A): N 122.750 122.750 122.812 -0.062 RESID 62 (A): HA 4.206 4.206 4.751 -0.545 RESID 62 (A): C 176.671 176.671 177.350 -0.679 RESID 62 (A): CA 51.810 51.810 50.968 0.843 RESID 62 (A): CB 21.206 21.206 20.889 0.317 RESID 62 (A): H 8.722 8.722 8.519 0.203 RESID 63 (Q): N 120.579 120.579 118.025 2.554 RESID 63 (Q): HA 3.886 3.886 4.360 -0.474 RESID 63 (Q): C 176.757 176.757 177.430 -0.673 RESID 63 (Q): CA 57.609 57.609 55.490 2.119 RESID 63 (Q): H 6.302 6.302 8.702 -2.400 RESID 64 (C): N 125.487 125.487 120.387 5.100 RESID 64 (C): HA 4.111 4.111 4.113 -0.002 RESID 64 (C): C 174.972 174.972 176.291 -1.319 RESID 64 (C): CA 61.489 61.489 62.152 -0.663 RESID 64 (C): CB 27.582 27.582 27.245 0.337 RESID 64 (C): H 9.091 9.091 8.807 0.284 RESID 65 (D): N 120.298 120.298 119.191 1.107 RESID 65 (D): HA 4.399 4.399 4.369 0.030 RESID 65 (D): C 179.000 179.000 176.980 2.020 RESID 65 (D): CA 58.132 58.132 56.380 1.752 RESID 65 (D): CB 41.223 41.223 40.016 1.207 RESID 65 (D): H 7.093 7.093 8.459 -1.366 RESID 66 (W): N 122.608 122.608 121.263 1.345 RESID 66 (W): HA 4.216 4.216 4.257 -0.041 RESID 66 (W): C 176.930 176.930 178.304 -1.374 RESID 66 (W): CA 60.523 60.523 59.070 1.453 RESID 66 (W): CB 29.961 29.961 30.316 -0.355 RESID 66 (W): H 7.394 7.394 7.546 -0.152 RESID 67 (D): N 118.860 118.860 120.256 -1.396 RESID 67 (D): HA 3.525 3.525 4.029 -0.504 RESID 67 (D): C 179.579 179.579 178.335 1.244 RESID 67 (D): CA 57.341 57.341 57.649 -0.308 RESID 67 (D): CB 42.400 42.400 40.911 1.488 RESID 67 (D): H 8.087 8.087 8.509 -0.422 RESID 68 (D): N 116.220 116.220 119.408 -3.188 RESID 68 (D): HA 4.356 4.356 4.386 -0.030 RESID 68 (D): C 176.873 176.873 177.566 -0.693 RESID 68 (D): CA 56.255 56.255 56.519 -0.264 RESID 68 (D): CB 40.807 40.807 40.957 -0.150 RESID 68 (D): H 8.056 8.056 8.243 -0.187 RESID 69 (F): N 120.493 120.493 118.331 2.162 RESID 69 (F): HA 4.363 4.363 4.246 0.117 RESID 69 (F): C 177.103 177.103 175.967 1.136 RESID 69 (F): CA 58.929 58.929 59.225 -0.296 RESID 69 (F): CB 41.530 41.530 39.190 2.340 RESID 69 (F): H 7.659 7.659 7.397 0.262 RESID 70 (F): N 122.293 122.293 119.575 2.718 RESID 70 (F): HA 5.018 5.018 4.276 0.742 RESID 70 (F): C 174.396 174.396 174.695 -0.299 RESID 70 (F): CA 59.123 59.123 62.738 -3.615 RESID 70 (F): CB 34.755 34.755 35.561 -0.806 RESID 70 (F): H 8.197 8.197 7.590 0.607 RESID 71 (P): HA 4.398 4.398 4.526 -0.128 RESID 71 (P): C 179.118 179.118 177.310 1.808 RESID 71 (P): CA 66.367 66.367 64.713 1.654 RESID 71 (P): CB 30.930 30.930 31.047 -0.117 RESID 72 (T): N 114.461 114.461 113.547 0.914 RESID 72 (T): HA 3.816 3.816 4.143 -0.327 RESID 72 (T): C 176.498 176.498 176.376 0.122 RESID 72 (T): CA 65.803 65.803 64.299 1.504 RESID 72 (T): CB 67.203 67.203 69.066 -1.863 RESID 72 (T): H 7.534 7.534 7.474 0.060 RESID 73 (L): N 124.812 124.812 123.830 0.982 RESID 73 (L): HA 4.090 4.090 4.061 0.029 RESID 73 (L): C 177.996 177.996 177.972 0.024 RESID 73 (L): CA 58.151 58.151 58.183 -0.032 RESID 73 (L): CB 43.786 43.786 41.965 1.821 RESID 73 (L): H 8.123 8.123 8.220 -0.097 RESID 74 (E): N 111.877 111.877 116.600 -4.723 RESID 74 (E): HA 3.825 3.825 4.145 -0.320 RESID 74 (E): C 176.930 176.930 177.563 -0.633 RESID 74 (E): CA 57.675 57.675 58.562 -0.887 RESID 74 (E): CB 30.021 30.021 28.877 1.144 RESID 74 (E): H 7.933 7.933 8.382 -0.449 RESID 75 (E): N 116.571 116.571 117.627 -1.056 RESID 75 (E): HA 4.347 4.347 4.328 0.019 RESID 75 (E): C 177.045 177.045 176.640 0.405 RESID 75 (E): CA 56.026 56.026 55.835 0.191 RESID 75 (E): CB 30.509 30.509 30.500 0.009 RESID 75 (E): H 7.659 7.659 7.886 -0.227 RESID 76 (I): N 123.080 123.080 121.165 1.915 RESID 76 (I): HA 3.777 3.777 3.871 -0.094 RESID 76 (I): C 174.656 174.656 175.012 -0.356 RESID 76 (I): CA 62.074 62.074 61.641 0.433 RESID 76 (I): CB 39.005 39.005 38.815 0.191 RESID 76 (I): H 7.468 7.468 7.367 0.101 RESID 77 (D): N 126.540 126.540 124.585 1.955 RESID 77 (D): HA 4.813 4.813 4.517 0.296 RESID 77 (D): C 176.614 176.614 174.813 1.801 RESID 77 (D): CA 53.141 53.141 53.657 -0.516 RESID 77 (D): CB 40.865 40.865 42.105 -1.240 RESID 77 (D): H 8.605 8.605 8.648 -0.043 RESID 78 (F): N 124.583 124.583 122.210 2.373 RESID 78 (F): HA 4.160 4.160 4.696 -0.536 RESID 78 (F): C 175.347 175.347 175.302 0.045 RESID 78 (F): CA 59.142 59.142 56.523 2.619 RESID 78 (F): CB 40.168 40.168 39.964 0.204 RESID 78 (F): H 8.053 8.053 7.888 0.165 RESID 79 (N): N 121.321 121.321 120.726 0.595 RESID 79 (N): HA 4.517 4.517 4.511 0.006 RESID 79 (N): C 176.815 176.815 176.633 0.182 RESID 79 (N): CA 56.452 56.452 55.294 1.158 RESID 79 (N): CB 38.739 38.739 38.214 0.525 RESID 79 (N): H 8.695 8.695 8.561 0.134 RESID 80 (G): N 114.150 114.150 113.684 0.466 RESID 80 (G): C 174.195 174.195 174.474 -0.279 RESID 80 (G): CA 45.646 45.646 45.504 0.142 RESID 80 (G): H 8.646 8.646 8.687 -0.041 RESID 81 (K): N 119.318 119.318 120.831 -1.513 RESID 81 (K): HA 5.037 5.037 4.380 0.657 RESID 81 (K): C 176.268 176.268 175.988 0.280 RESID 81 (K): CA 55.996 55.996 56.827 -0.831 RESID 81 (K): CB 33.955 33.955 33.852 0.103 RESID 81 (K): H 8.295 8.295 7.840 0.455 RESID 82 (L): N 127.000 127.000 123.618 3.382 RESID 82 (L): HA 5.230 5.230 4.946 0.284 RESID 82 (L): C 175.347 175.347 175.881 -0.534 RESID 82 (L): CA 53.804 53.804 54.572 -0.768 RESID 82 (L): CB 44.151 44.151 43.286 0.865 RESID 82 (L): H 8.407 8.407 8.770 -0.363 RESID 83 (V): N 121.665 121.665 121.910 -0.245 RESID 83 (V): HA 5.840 5.840 5.332 0.508 RESID 83 (V): C 173.417 173.417 174.095 -0.678 RESID 83 (V): CA 59.202 59.202 60.193 -0.991 RESID 83 (V): CB 36.348 36.348 35.584 0.764 RESID 83 (V): H 8.960 8.960 9.103 -0.143 RESID 84 (A): N 128.017 128.017 127.958 0.059 RESID 84 (A): HA 5.333 5.333 5.528 -0.195 RESID 84 (A): C 175.231 175.231 175.655 -0.424 RESID 84 (A): CA 50.428 50.428 50.274 0.154 RESID 84 (A): CB 24.128 24.128 23.244 0.884 RESID 84 (A): H 9.021 9.021 9.057 -0.036 RESID 85 (L): N 124.220 124.220 121.835 2.385 RESID 85 (L): HA 5.612 5.612 5.588 0.024 RESID 85 (L): C 174.454 174.454 176.136 -1.682 RESID 85 (L): CA 52.973 52.973 53.173 -0.200 RESID 85 (L): CB 45.912 45.912 44.595 1.317 RESID 85 (L): H 11.134 11.134 8.914 2.220 RESID 86 (F): N 114.461 114.461 116.912 -2.451 RESID 86 (F): HA 5.222 5.222 5.280 -0.058 RESID 86 (F): C 173.619 173.619 173.924 -0.305 RESID 86 (F): CA 54.678 54.678 55.250 -0.572 RESID 86 (F): CB 42.980 42.980 41.851 1.129 RESID 86 (F): H 8.829 8.829 8.775 0.054 RESID 87 (G): N 104.437 104.437 105.597 -1.160 RESID 87 (G): C 170.423 170.423 171.503 -1.080 RESID 87 (G): CA 45.930 45.930 45.516 0.414 RESID 87 (G): H 8.496 8.496 8.740 -0.244 RESID 88 (C): N 114.166 114.166 117.461 -3.295 RESID 88 (C): HA 6.003 6.003 4.700 1.303 RESID 88 (C): C 174.425 174.425 173.571 0.854 RESID 88 (C): CA 56.538 56.538 58.410 -1.872 RESID 88 (C): CB 31.301 31.301 31.446 -0.145 RESID 88 (C): H 5.354 5.354 7.893 -2.539 RESID 89 (G): N 109.463 109.463 109.116 0.347 RESID 89 (G): C 173.187 173.187 171.717 1.470 RESID 89 (G): CA 46.443 46.443 44.717 1.726 RESID 89 (G): H 8.404 8.404 8.048 0.356 RESID 90 (D): N 123.090 123.090 117.932 5.158 RESID 90 (D): HA 5.799 5.799 5.026 0.773 RESID 90 (D): C 176.095 176.095 174.851 1.244 RESID 90 (D): CA 52.553 52.553 53.166 -0.613 RESID 90 (D): CB 43.255 43.255 43.990 -0.735 RESID 90 (D): H 8.698 8.698 8.309 0.389 RESID 91 (Q): N 123.780 123.780 118.422 5.358 RESID 91 (Q): HA 3.696 3.696 4.138 -0.442 RESID 91 (Q): C 173.639 173.639 176.226 -2.587 RESID 91 (Q): CA 57.060 57.060 55.808 1.252 RESID 91 (Q): CB 29.441 29.441 29.195 0.246 RESID 91 (Q): H 9.675 9.675 8.528 1.147 RESID 92 (E): N 118.631 118.631 120.008 -1.377 RESID 92 (E): HA 4.591 4.591 3.985 0.606 RESID 92 (E): C 177.247 177.247 177.098 0.149 RESID 92 (E): CA 57.336 57.336 59.150 -1.814 RESID 92 (E): CB 30.770 30.770 29.786 0.984 RESID 92 (E): H 8.396 8.396 8.297 0.099 RESID 93 (D): N 120.889 120.889 114.754 6.135 RESID 93 (D): HA 4.282 4.282 4.573 -0.291 RESID 93 (D): C 175.986 175.986 174.888 1.098 RESID 93 (D): CA 55.425 55.425 54.329 1.096 RESID 93 (D): CB 40.250 40.250 40.815 -0.565 RESID 93 (D): H 7.779 7.779 8.004 -0.225 RESID 94 (Y): N 117.028 117.028 118.669 -1.641 RESID 94 (Y): HA 4.685 4.685 4.963 -0.278 RESID 94 (Y): C 175.519 175.519 176.511 -0.992 RESID 94 (Y): CA 56.379 56.379 56.621 -0.242 RESID 94 (Y): CB 36.842 36.842 37.400 -0.558 RESID 94 (Y): H 6.693 6.693 7.887 -1.194 RESID 95 (A): N 121.950 121.950 123.700 -1.750 RESID 95 (A): HA 4.156 4.156 4.389 -0.233 RESID 95 (A): C 179.723 179.723 178.181 1.542 RESID 95 (A): CA 55.923 55.923 54.339 1.585 RESID 95 (A): CB 20.555 20.555 18.831 1.724 RESID 95 (A): H 6.962 6.962 8.421 -1.459 RESID 96 (E): N 115.884 115.884 116.705 -0.821 RESID 96 (E): HA 4.306 4.306 4.434 -0.128 RESID 96 (E): C 174.684 174.684 176.524 -1.840 RESID 96 (E): CA 56.985 56.985 57.302 -0.317 RESID 96 (E): CB 29.176 29.176 29.555 -0.379 RESID 96 (E): H 9.327 9.327 8.697 0.630 RESID 97 (Y): N 121.836 121.836 117.110 4.726 RESID 97 (Y): HA 5.409 5.409 4.879 0.530 RESID 97 (Y): C 179.953 179.953 174.760 5.193 RESID 97 (Y): CA 56.442 56.442 56.113 0.329 RESID 97 (Y): CB 41.292 41.292 39.038 2.254 RESID 97 (Y): H 8.175 8.175 8.268 -0.093 RESID 98 (F): N 124.580 124.580 124.234 0.346 RESID 98 (F): HA 5.137 5.137 4.527 0.610 RESID 98 (F): C 174.742 174.742 175.609 -0.867 RESID 98 (F): CA 58.663 58.663 59.140 -0.477 RESID 98 (F): CB 38.655 38.655 39.291 -0.636 RESID 98 (F): H 7.889 7.889 7.787 0.102 RESID 99 (C): N 120.329 120.329 123.866 -3.537 RESID 99 (C): HA 3.652 3.652 3.694 -0.042 RESID 99 (C): C 175.087 175.087 175.239 -0.152 RESID 99 (C): CA 62.876 62.876 60.092 2.784 RESID 99 (C): CB 24.000 24.000 25.201 -1.200 RESID 99 (C): H 8.617 8.617 8.770 -0.153 RESID 100 (D): N 116.705 116.705 121.608 -4.903 RESID 100 (D): HA 3.945 3.945 4.322 -0.377 RESID 100 (D): C 178.888 178.888 177.072 1.816 RESID 100 (D): CA 58.128 58.128 57.266 0.862 RESID 100 (D): CB 41.950 41.950 41.262 0.688 RESID 100 (D): H 7.104 7.104 7.819 -0.715 RESID 101 (A): N 118.631 118.631 121.429 -2.798 RESID 101 (A): HA 4.151 4.151 4.160 -0.009 RESID 101 (A): C 178.600 178.600 179.187 -0.587 RESID 101 (A): CA 54.397 54.397 54.382 0.015 RESID 101 (A): CB 18.810 18.810 18.619 0.191 RESID 101 (A): H 8.716 8.716 7.648 1.068 RESID 102 (L): N 115.083 115.083 118.986 -3.903 RESID 102 (L): HA 3.614 3.614 3.982 -0.368 RESID 102 (L): C 179.573 179.573 179.028 0.545 RESID 102 (L): CA 57.844 57.844 58.172 -0.328 RESID 102 (L): CB 42.714 42.714 41.505 1.209 RESID 102 (L): H 7.171 7.171 7.421 -0.250 RESID 103 (G): N 104.501 104.501 105.671 -1.170 RESID 103 (G): C 175.145 175.145 175.448 -0.303 RESID 103 (G): CA 46.708 46.708 47.804 -1.096 RESID 103 (G): H 7.365 7.365 8.232 -0.867 RESID 104 (T): N 118.860 118.860 117.927 0.933 RESID 104 (T): HA 3.737 3.737 3.822 -0.085 RESID 104 (T): C 176.354 176.354 176.279 0.075 RESID 104 (T): CA 65.799 65.799 66.006 -0.207 RESID 104 (T): CB 67.961 67.961 68.498 -0.537 RESID 104 (T): H 7.343 7.343 7.274 0.069 RESID 105 (I): N 118.663 118.663 121.329 -2.666 RESID 105 (I): HA 3.504 3.504 3.716 -0.212 RESID 105 (I): C 177.391 177.391 177.230 0.161 RESID 105 (I): CA 65.550 65.550 64.386 1.164 RESID 105 (I): CB 37.750 37.750 37.487 0.263 RESID 105 (I): H 7.589 7.589 7.113 0.476 RESID 106 (R): N 126.041 126.041 120.636 5.405 RESID 106 (R): HA 3.580 3.580 3.798 -0.218 RESID 106 (R): C 176.614 176.614 178.066 -1.452 RESID 106 (R): CA 60.267 60.267 60.193 0.074 RESID 106 (R): CB 27.316 27.316 30.043 -2.727 RESID 106 (R): H 7.307 7.307 8.348 -1.041 RESID 107 (D): N 117.480 117.480 116.969 0.511 RESID 107 (D): HA 4.348 4.348 4.491 -0.143 RESID 107 (D): C 177.189 177.189 177.870 -0.681 RESID 107 (D): CA 56.500 56.500 56.758 -0.258 RESID 107 (D): CB 39.674 39.674 40.732 -1.058 RESID 107 (D): H 8.202 8.202 8.137 0.065 RESID 108 (I): N 117.715 117.715 118.413 -0.698 RESID 108 (I): HA 3.856 3.856 3.982 -0.126 RESID 108 (I): C 178.427 178.427 177.782 0.645 RESID 108 (I): CA 63.977 63.977 63.607 0.370 RESID 108 (I): CB 39.451 39.451 38.988 0.463 RESID 108 (I): H 7.107 7.107 7.444 -0.337 RESID 109 (I): N 111.534 111.534 118.335 -6.801 RESID 109 (I): HA 3.735 3.735 3.770 -0.035 RESID 109 (I): C 177.305 177.305 177.295 0.010 RESID 109 (I): CA 64.605 64.605 64.523 0.082 RESID 109 (I): CB 37.411 37.411 37.560 -0.149 RESID 109 (I): H 7.501 7.501 8.210 -0.709 RESID 110 (E): N 127.123 127.123 122.953 4.170 RESID 110 (E): HA 4.298 4.298 4.206 0.092 RESID 110 (E): C 177.391 177.391 177.041 0.350 RESID 110 (E): CA 62.331 62.331 60.658 1.673 RESID 110 (E): CB 27.848 27.848 28.407 -0.559 RESID 110 (E): H 8.867 8.867 8.446 0.421 RESID 111 (P): HA 4.616 4.616 4.359 0.257 RESID 111 (P): C 177.417 177.417 177.866 -0.449 RESID 111 (P): CA 65.235 65.235 64.856 0.379 RESID 111 (P): CB 31.035 31.035 31.205 -0.170 RESID 112 (R): N 114.612 114.612 116.686 -2.074 RESID 112 (R): HA 4.568 4.568 4.523 0.045 RESID 112 (R): C 175.792 175.792 176.667 -0.875 RESID 112 (R): CA 55.741 55.741 55.022 0.719 RESID 112 (R): CB 30.504 30.504 29.795 0.709 RESID 112 (R): H 6.542 6.542 7.573 -1.031 RESID 113 (G): N 106.474 106.474 106.645 -0.171 RESID 113 (G): C 174.347 174.347 174.007 0.340 RESID 113 (G): CA 45.640 45.640 45.319 0.321 RESID 113 (G): H 7.845 7.845 8.256 -0.411 RESID 114 (A): N 122.280 122.280 123.779 -1.499 RESID 114 (A): HA 4.279 4.279 4.884 -0.605 RESID 114 (A): C 176.785 176.785 177.548 -0.763 RESID 114 (A): CA 53.391 53.391 52.469 0.921 RESID 114 (A): CB 19.612 19.612 19.566 0.046 RESID 114 (A): H 7.535 7.535 7.965 -0.430 RESID 115 (T): N 120.909 120.909 119.585 1.324 RESID 115 (T): HA 4.478 4.478 4.564 -0.086 RESID 115 (T): C 172.963 172.963 173.468 -0.505 RESID 115 (T): CA 62.825 62.825 62.492 0.333 RESID 115 (T): CB 69.501 69.501 69.212 0.289 RESID 115 (T): H 7.902 7.902 8.785 -0.883 RESID 116 (I): N 129.162 129.162 128.939 0.223 RESID 116 (I): HA 5.297 5.297 5.083 0.214 RESID 116 (I): C 177.056 177.056 176.140 0.916 RESID 116 (I): CA 60.523 60.523 60.355 0.168 RESID 116 (I): CB 38.300 38.300 38.977 -0.678 RESID 116 (I): H 8.784 8.784 8.629 0.155 RESID 117 (V): N 122.981 122.981 121.528 1.453 RESID 117 (V): HA 4.594 4.594 4.676 -0.082 RESID 117 (V): C 175.190 175.190 175.373 -0.183 RESID 117 (V): CA 58.929 58.929 59.851 -0.922 RESID 117 (V): CB 32.364 32.364 34.938 -2.574 RESID 117 (V): H 8.812 8.812 8.788 0.024 RESID 118 (G): N 108.558 108.558 106.528 2.030 RESID 118 (G): C 175.792 175.792 174.354 1.438 RESID 118 (G): CA 47.746 47.746 45.872 1.874 RESID 118 (G): H 9.297 9.297 8.768 0.529 RESID 119 (H): N 118.402 118.402 118.722 -0.320 RESID 119 (H): HA 4.772 4.772 5.015 -0.243 RESID 119 (H): C 175.866 175.866 175.236 0.630 RESID 119 (H): CA 55.602 55.602 57.452 -1.850 RESID 119 (H): CB 28.856 28.856 30.369 -1.513 RESID 119 (H): H 8.901 8.901 8.273 0.628 RESID 120 (W): N 124.300 124.300 125.009 -0.709 RESID 120 (W): HA 6.293 6.293 5.360 0.933 RESID 120 (W): C 173.113 173.113 173.846 -0.733 RESID 120 (W): CA 53.504 53.504 53.887 -0.383 RESID 120 (W): CB 35.286 35.286 33.046 2.240 RESID 120 (W): H 8.455 8.455 9.123 -0.668 RESID 121 (P): HA 4.597 4.597 3.990 0.607 RESID 121 (P): C 176.243 176.243 176.589 -0.346 RESID 121 (P): CA 63.450 63.450 62.330 1.120 RESID 121 (P): CB 32.097 32.097 32.430 -0.333 RESID 122 (T): N 110.568 110.568 110.685 -0.117 RESID 122 (T): HA 4.232 4.232 3.807 0.425 RESID 122 (T): C 176.424 176.424 175.552 0.872 RESID 122 (T): CA 62.079 62.079 62.728 -0.649 RESID 122 (T): CB 68.758 68.758 69.061 -0.303 RESID 122 (T): H 7.560 7.560 8.037 -0.477 RESID 123 (A): N 126.038 126.038 123.843 2.195 RESID 123 (A): HA 4.269 4.269 3.916 0.353 RESID 123 (A): C 178.862 178.862 177.491 1.371 RESID 123 (A): CA 53.882 53.882 52.621 1.261 RESID 123 (A): CB 18.284 18.284 17.206 1.078 RESID 123 (A): H 7.144 7.144 8.063 -0.919 RESID 124 (G): N 111.468 111.468 106.422 5.046 RESID 124 (G): C 173.775 173.775 174.706 -0.931 RESID 124 (G): CA 45.381 45.381 44.931 0.451 RESID 124 (G): H 9.058 9.058 8.125 0.933 RESID 125 (Y): N 119.088 119.088 118.351 0.737 RESID 125 (Y): HA 4.942 4.942 3.892 1.050 RESID 125 (Y): C 175.581 175.581 174.974 0.607 RESID 125 (Y): CA 56.762 56.762 57.157 -0.395 RESID 125 (Y): CB 40.550 40.550 38.779 1.771 RESID 125 (Y): H 8.008 8.008 7.995 0.013 RESID 126 (H): N 121.799 121.799 117.104 4.695 RESID 126 (H): HA 5.013 5.013 4.147 0.866 RESID 126 (H): C 171.969 171.969 173.848 -1.879 RESID 126 (H): CA 54.147 54.147 54.578 -0.430 RESID 126 (H): CB 28.387 28.387 30.135 -1.748 RESID 126 (H): H 9.512 9.512 7.068 2.444 RESID 127 (F): N 117.258 117.258 119.364 -2.106 RESID 127 (F): HA 4.923 4.923 4.394 0.529 RESID 127 (F): C 172.722 172.722 176.626 -3.904 RESID 127 (F): CA 55.300 55.300 55.897 -0.597 RESID 127 (F): CB 39.754 39.754 39.131 0.623 RESID 127 (F): H 7.397 7.397 6.836 0.561 RESID 128 (E): N 120.484 120.484 120.334 0.150 RESID 128 (E): HA 4.363 4.363 4.220 0.143 RESID 128 (E): C 176.033 176.033 176.704 -0.671 RESID 128 (E): CA 57.068 57.068 58.053 -0.985 RESID 128 (E): CB 31.832 31.832 30.657 1.175 RESID 128 (E): H 8.492 8.492 8.646 -0.154 RESID 129 (A): N 123.500 123.500 120.306 3.194 RESID 129 (A): HA 4.698 4.698 4.774 -0.076 RESID 129 (A): C 174.016 174.016 175.212 -1.196 RESID 129 (A): CA 52.454 52.454 52.391 0.063 RESID 129 (A): CB 22.003 22.003 21.708 0.295 RESID 129 (A): H 9.155 9.155 8.324 0.831 RESID 130 (S): N 110.807 110.807 118.553 -7.746 RESID 130 (S): HA 4.942 4.942 5.132 -0.190 RESID 130 (S): C 176.665 176.665 175.001 1.664 RESID 130 (S): CA 57.471 57.471 56.955 0.516 RESID 130 (S): CB 67.205 67.205 64.963 2.242 RESID 130 (S): H 8.101 8.101 8.472 -0.371 RESID 131 (K): N 129.963 129.963 127.199 2.764 RESID 131 (K): HA 4.449 4.449 4.285 0.164 RESID 131 (K): C 176.533 176.533 177.797 -1.264 RESID 131 (K): CA 56.900 56.900 57.429 -0.529 RESID 131 (K): CB 32.629 32.629 31.997 0.632 RESID 131 (K): H 9.690 9.690 8.895 0.795 RESID 132 (G): N 107.870 107.870 106.954 0.916 RESID 132 (G): C 173.354 173.354 173.828 -0.474 RESID 132 (G): CA 45.646 45.646 45.049 0.597 RESID 132 (G): H 9.187 9.187 7.853 1.334 RESID 133 (L): N 119.088 119.088 120.401 -1.313 RESID 133 (L): HA 4.643 4.643 4.075 0.568 RESID 133 (L): C 177.748 177.748 176.335 1.413 RESID 133 (L): CA 55.476 55.476 55.918 -0.442 RESID 133 (L): CB 40.504 40.504 42.041 -1.537 RESID 133 (L): H 7.098 7.098 7.563 -0.465 RESID 134 (A): N 125.720 125.720 128.244 -2.524 RESID 134 (A): HA 4.237 4.237 4.528 -0.291 RESID 134 (A): C 176.695 176.695 177.107 -0.412 RESID 134 (A): CA 52.288 52.288 52.540 -0.252 RESID 134 (A): CB 19.612 19.612 21.028 -1.416 RESID 134 (A): H 9.154 9.154 8.976 0.178 RESID 135 (D): N 114.952 114.952 116.641 -1.689 RESID 135 (D): HA 4.529 4.529 4.809 -0.280 RESID 135 (D): C 175.130 175.130 175.339 -0.209 RESID 135 (D): CA 52.960 52.960 53.321 -0.361 RESID 135 (D): CB 40.528 40.528 43.612 -3.084 RESID 135 (D): H 8.299 8.299 7.977 0.322 RESID 136 (D): N 114.870 114.870 122.201 -7.331 RESID 136 (D): HA 4.335 4.335 4.362 -0.027 RESID 136 (D): C 176.303 176.303 177.070 -0.767 RESID 136 (D): CA 57.844 57.844 57.043 0.801 RESID 136 (D): CB 40.864 40.864 41.134 -0.270 RESID 136 (D): H 8.433 8.433 8.689 -0.256 RESID 137 (D): N 113.709 113.709 117.736 -4.027 RESID 137 (D): HA 4.831 4.831 4.656 0.175 RESID 137 (D): C 176.514 176.514 175.097 1.417 RESID 137 (D): CA 53.317 53.317 53.960 -0.643 RESID 137 (D): CB 42.458 42.458 42.336 0.123 RESID 137 (D): H 8.232 8.232 8.339 -0.107 RESID 138 (H): N 117.829 117.829 117.386 0.443 RESID 138 (H): HA 5.282 5.282 4.956 0.326 RESID 138 (H): C 175.130 175.130 173.844 1.286 RESID 138 (H): CA 56.599 56.599 55.475 1.123 RESID 138 (H): CB 32.000 32.000 32.650 -0.650 RESID 138 (H): H 7.764 7.764 7.631 0.133 RESID 139 (F): N 123.553 123.553 122.375 1.178 RESID 139 (F): HA 5.019 5.019 4.822 0.197 RESID 139 (F): C 177.477 177.477 177.331 0.146 RESID 139 (F): CA 58.559 58.559 58.366 0.193 RESID 139 (F): CB 42.872 42.872 39.749 3.123 RESID 139 (F): H 9.955 9.955 9.514 0.441 RESID 140 (V): N 119.420 119.420 120.472 -1.052 RESID 140 (V): HA 3.678 3.678 4.024 -0.346 RESID 140 (V): C 173.023 173.023 175.404 -2.381 RESID 140 (V): CA 62.117 62.117 63.787 -1.670 RESID 140 (V): CB 32.536 32.536 32.375 0.161 RESID 140 (V): H 9.178 9.178 8.868 0.310 RESID 141 (G): N 105.680 105.680 103.458 2.222 RESID 141 (G): C 171.284 171.284 172.470 -1.186 RESID 141 (G): CA 44.721 44.721 44.041 0.680 RESID 141 (G): H 6.837 6.837 7.497 -0.660 RESID 142 (L): N 118.516 118.516 121.583 -3.067 RESID 142 (L): HA 3.047 3.047 3.752 -0.705 RESID 142 (L): C 173.725 173.725 174.514 -0.789 RESID 142 (L): CA 55.704 55.704 54.096 1.608 RESID 142 (L): CB 38.739 38.739 40.774 -2.035 RESID 142 (L): H 7.423 7.423 7.720 -0.297 RESID 143 (A): N 128.382 128.382 129.982 -1.600 RESID 143 (A): HA 4.474 4.474 4.571 -0.097 RESID 143 (A): C 175.685 175.685 178.516 -2.831 RESID 143 (A): CA 49.631 49.631 50.318 -0.687 RESID 143 (A): CB 19.847 19.847 19.505 0.343 RESID 143 (A): H 5.414 5.414 8.113 -2.699 RESID 144 (I): N 126.754 126.754 120.267 6.487 RESID 144 (I): HA 4.315 4.315 3.802 0.513 RESID 144 (I): C 173.725 173.725 175.634 -1.909 RESID 144 (I): CA 56.721 56.721 63.245 -6.524 RESID 144 (I): CB 37.630 37.630 38.078 -0.448 RESID 144 (I): H 8.849 8.849 8.199 0.650 RESID 145 (D): N 125.518 125.518 119.256 6.262 RESID 145 (D): HA 5.796 5.796 4.636 1.160 RESID 145 (D): C 176.830 176.830 175.525 1.305 RESID 145 (D): CA 52.553 52.553 54.139 -1.587 RESID 145 (D): CB 43.502 43.502 43.676 -0.174 RESID 145 (D): H 8.088 8.088 7.805 0.283 RESID 146 (E): N 125.475 125.475 121.101 4.374 RESID 146 (E): HA 4.663 4.663 4.625 0.038 RESID 146 (E): C 177.132 177.132 175.369 1.763 RESID 146 (E): CA 56.273 56.273 57.005 -0.732 RESID 146 (E): CB 32.250 32.250 32.416 -0.166 RESID 146 (E): H 8.390 8.390 8.768 -0.378 RESID 147 (D): N 120.137 120.137 118.806 1.331 RESID 147 (D): HA 4.567 4.567 4.442 0.125 RESID 147 (D): C 178.126 178.126 175.452 2.674 RESID 147 (D): CA 58.001 58.001 53.854 4.147 RESID 147 (D): CB 43.250 43.250 41.948 1.302 RESID 147 (D): H 8.599 8.599 8.212 0.387 RESID 148 (R): N 115.655 115.655 125.569 -9.914 RESID 148 (R): HA 4.698 4.698 3.922 0.776 RESID 148 (R): C 177.704 177.704 175.189 2.515 RESID 148 (R): CA 52.960 52.960 56.944 -3.984 RESID 148 (R): CB 30.814 30.814 29.072 1.742 RESID 148 (R): H 9.762 9.762 8.807 0.955 RESID 149 (Q): N 116.313 116.313 118.414 -2.101 RESID 149 (Q): HA 5.299 5.299 3.919 1.380 RESID 149 (Q): C 175.142 175.142 174.373 0.769 RESID 149 (Q): CA 53.401 53.401 56.084 -2.683 RESID 149 (Q): CB 30.841 30.841 27.811 3.030 RESID 149 (Q): H 7.622 7.622 8.533 -0.911 RESID 150 (P): HA 4.681 4.681 4.446 0.235 RESID 150 (P): C 179.483 179.483 177.475 2.008 RESID 150 (P): CA 65.326 65.326 63.505 1.821 RESID 150 (P): CB 30.652 30.652 32.387 -1.735 RESID 151 (E): N 122.981 122.981 114.826 8.155 RESID 151 (E): HA 4.401 4.401 3.949 0.452 RESID 151 (E): C 177.041 177.041 175.827 1.214 RESID 151 (E): CA 58.398 58.398 56.934 1.464 RESID 151 (E): CB 27.582 27.582 29.307 -1.725 RESID 151 (E): H 10.520 10.520 8.344 2.176 RESID 152 (L): N 120.119 120.119 114.924 5.195 RESID 152 (L): HA 4.691 4.691 4.027 0.664 RESID 152 (L): C 177.222 177.222 177.355 -0.133 RESID 152 (L): CA 54.309 54.309 55.605 -1.296 RESID 152 (L): CB 41.935 41.935 39.928 2.007 RESID 152 (L): H 7.589 7.589 8.588 -0.999 RESID 153 (T): N 119.637 119.637 115.011 4.626 RESID 153 (T): HA 3.592 3.592 3.930 -0.338 RESID 153 (T): C 174.178 174.178 176.090 -1.912 RESID 153 (T): CA 67.960 67.960 66.181 1.779 RESID 153 (T): CB 69.023 69.023 68.734 0.289 RESID 153 (T): H 7.469 7.469 8.268 -0.799 RESID 154 (A): N 123.665 123.665 122.411 1.254 RESID 154 (A): HA 3.888 3.888 4.366 -0.478 RESID 154 (A): C 180.417 180.417 179.224 1.193 RESID 154 (A): CA 56.538 56.538 54.434 2.104 RESID 154 (A): CB 17.222 17.222 18.460 -1.238 RESID 154 (A): H 9.077 9.077 8.168 0.909 RESID 155 (E): N 119.661 119.661 119.236 0.425 RESID 155 (E): HA 4.252 4.252 4.207 0.045 RESID 155 (E): C 178.518 178.518 179.173 -0.655 RESID 155 (E): CA 58.818 58.818 58.840 -0.022 RESID 155 (E): CB 29.707 29.707 29.024 0.683 RESID 155 (E): H 8.647 8.647 8.675 -0.028 RESID 156 (R): N 120.739 120.739 119.526 1.213 RESID 156 (R): HA 4.218 4.218 4.157 0.061 RESID 156 (R): C 177.252 177.252 178.866 -1.614 RESID 156 (R): CA 60.469 60.469 59.710 0.759 RESID 156 (R): CB 31.023 31.023 30.083 0.940 RESID 156 (R): H 8.129 8.129 8.385 -0.256 RESID 157 (V): N 117.372 117.372 116.284 1.088 RESID 157 (V): HA 3.319 3.319 3.796 -0.477 RESID 157 (V): C 177.192 177.192 177.560 -0.368 RESID 157 (V): CA 67.400 67.400 65.524 1.876 RESID 157 (V): CB 31.832 31.832 31.089 0.743 RESID 157 (V): H 8.578 8.578 7.388 1.190 RESID 158 (E): N 118.631 118.631 122.161 -3.530 RESID 158 (E): HA 4.197 4.197 3.915 0.282 RESID 158 (E): C 179.995 179.995 179.015 0.980 RESID 158 (E): CA 59.738 59.738 60.422 -0.684 RESID 158 (E): CB 29.177 29.177 29.479 -0.302 RESID 158 (E): H 8.046 8.046 8.398 -0.352 RESID 159 (K): N 118.860 118.860 119.230 -0.370 RESID 159 (K): HA 4.186 4.186 4.128 0.058 RESID 159 (K): C 179.844 179.844 179.193 0.651 RESID 159 (K): CA 59.995 59.995 59.401 0.594 RESID 159 (K): CB 33.692 33.692 32.623 1.069 RESID 159 (K): H 8.522 8.522 8.286 0.236 RESID 160 (W): N 125.100 125.100 121.962 3.138 RESID 160 (W): HA 4.370 4.370 4.919 -0.549 RESID 160 (W): C 178.006 178.006 178.252 -0.246 RESID 160 (W): CA 62.814 62.814 60.834 1.980 RESID 160 (W): CB 28.792 28.792 29.732 -0.940 RESID 160 (W): H 9.076 9.076 8.052 1.024 RESID 161 (V): N 118.402 118.402 119.343 -0.941 RESID 161 (V): HA 3.370 3.370 3.098 0.272 RESID 161 (V): C 179.392 179.392 178.176 1.216 RESID 161 (V): CA 67.004 67.004 66.663 0.341 RESID 161 (V): CB 30.350 30.350 31.488 -1.138 RESID 161 (V): H 9.024 9.024 8.754 0.270 RESID 162 (K): N 123.209 123.209 119.493 3.716 RESID 162 (K): HA 4.002 4.002 3.909 0.093 RESID 162 (K): C 178.759 178.759 178.818 -0.059 RESID 162 (K): CA 60.372 60.372 59.756 0.616 RESID 162 (K): CB 32.364 32.364 31.983 0.381 RESID 162 (K): H 7.820 7.820 7.925 -0.105 RESID 163 (Q): N 121.722 121.722 117.992 3.730 RESID 163 (Q): HA 4.190 4.190 4.008 0.182 RESID 163 (Q): C 179.935 179.935 178.803 1.132 RESID 163 (Q): CA 59.726 59.726 58.706 1.020 RESID 163 (Q): CB 29.022 29.022 28.855 0.167 RESID 163 (Q): H 8.126 8.126 7.417 0.709 RESID 164 (I): N 114.390 114.390 117.340 -2.950 RESID 164 (I): HA 3.990 3.990 3.630 0.360 RESID 164 (I): C 178.156 178.156 177.537 0.619 RESID 164 (I): CA 65.176 65.176 64.313 0.863 RESID 164 (I): CB 37.678 37.678 37.209 0.469 RESID 164 (I): H 9.110 9.110 7.471 1.639 RESID 165 (S): N 119.660 119.660 117.205 2.455 RESID 165 (S): HA 3.976 3.976 4.037 -0.061 RESID 165 (S): C 176.438 176.438 176.525 -0.087 RESID 165 (S): CA 63.180 63.180 62.729 0.451 RESID 165 (S): CB 62.383 62.383 62.434 -0.051 RESID 165 (S): H 8.278 8.278 8.418 -0.140 RESID 166 (E): N 122.290 122.290 119.581 2.709 RESID 166 (E): HA 4.210 4.210 4.039 0.171 RESID 166 (E): C 179.965 179.965 177.503 2.462 RESID 166 (E): CA 59.195 59.195 58.585 0.610 RESID 166 (E): CB 29.244 29.244 29.608 -0.364 RESID 166 (E): H 7.345 7.345 7.639 -0.294 RESID 167 (E): N 120.787 120.787 118.291 2.496 RESID 167 (E): HA 3.939 3.939 4.073 -0.134 RESID 167 (E): C 178.518 178.518 177.937 0.581 RESID 167 (E): CA 60.000 60.000 57.971 2.029 RESID 167 (E): CB 30.800 30.800 30.046 0.754 RESID 167 (E): H 8.413 8.413 7.485 0.928 RESID 168 (L): N 115.420 115.420 116.843 -1.423 RESID 168 (L): HA 4.137 4.137 4.355 -0.218 RESID 168 (L): C 175.896 175.896 176.488 -0.592 RESID 168 (L): CA 54.780 54.780 53.956 0.824 RESID 168 (L): CB 43.300 43.300 41.981 1.319 RESID 168 (L): H 8.553 8.553 8.120 0.433 RESID 169 (H): N 113.347 113.347 113.283 0.064 RESID 169 (H): HA 4.351 4.351 4.325 0.026 RESID 169 (H): C 175.835 175.835 175.742 0.093 RESID 169 (H): CA 56.273 56.273 56.956 -0.683 RESID 169 (H): CB 25.722 25.722 26.531 -0.809 RESID 169 (H): H 7.550 7.550 7.964 -0.414 RESID 170 (L): N 117.250 117.250 117.790 -0.540 RESID 170 (L): HA 4.003 4.003 4.204 -0.201 RESID 170 (L): C 178.096 178.096 177.737 0.359 RESID 170 (L): CA 57.968 57.968 56.245 1.723 RESID 170 (L): CB 41.858 41.858 41.492 0.366 RESID 170 (L): H 8.069 8.069 7.788 0.281 RESID 171 (D): N 117.300 117.300 120.493 -3.193 RESID 171 (D): HA 4.335 4.335 4.270 0.065 RESID 171 (D): C 177.915 177.915 178.151 -0.236 RESID 171 (D): CA 56.690 56.690 58.309 -1.619 RESID 171 (D): CB 40.060 40.060 40.792 -0.732 RESID 171 (D): H 8.732 8.732 8.336 0.396 RESID 172 (E): N 119.203 119.203 116.326 2.877 RESID 172 (E): HA 4.227 4.227 4.195 0.032 RESID 172 (E): C 178.277 178.277 177.460 0.817 RESID 172 (E): CA 58.132 58.132 58.076 0.056 RESID 172 (E): CB 30.000 30.000 29.532 0.468 RESID 172 (E): H 7.804 7.804 8.166 -0.362 RESID 173 (I): N 119.519 119.519 116.934 2.585 RESID 173 (I): HA 4.053 4.053 4.100 -0.047 RESID 173 (I): C 178.006 178.006 178.222 -0.216 RESID 173 (I): CA 63.600 63.600 63.412 0.188 RESID 173 (I): CB 39.000 39.000 39.212 -0.212 RESID 173 (I): H 7.787 7.787 7.618 0.169 RESID 174 (L): N 121.260 121.260 118.117 3.143 RESID 174 (L): HA 4.286 4.286 4.264 0.022 RESID 174 (L): C 177.704 177.704 177.702 0.002 RESID 174 (L): CA 56.273 56.273 57.392 -1.119 RESID 174 (L): CB 42.459 42.459 42.368 0.091 RESID 174 (L): H 8.241 8.241 8.391 -0.150 RESID 175 (N): N 118.280 118.280 117.838 0.442 RESID 175 (N): HA 4.829 4.829 4.822 0.007 RESID 175 (N): C 173.846 173.846 175.142 -1.296 RESID 175 (N): CA 53.222 53.222 51.617 1.605 RESID 175 (N): CB 39.271 39.271 39.158 0.113 RESID 175 (N): H 7.883 7.883 8.063 -0.180 N HA C CA CB H RESID 3 (I): 1.059 0.135 -0.093 0.919 0.656 0.320 RESID 4 (T): -2.150 -0.095 -1.178 0.354 -1.027 0.058 RESID 5 (G): 4.485 ----- -1.185 0.311 ----- -0.305 RESID 6 (I): -0.421 0.520 0.292 -0.712 0.236 -0.265 RESID 7 (F): 0.638 0.537 -0.565 -1.296 1.665 0.168 RESID 8 (F): -0.975 0.845 -2.955 -0.362 1.366 -0.266 RESID 9 (G): -0.415 ----- -0.156 0.774 ----- 0.056 RESID 10 (S): 1.070 0.362 0.768 0.111 0.056 0.817 RESID 11 (D): -17.847 0.248 2.348 0.332 -0.675 2.627 RESID 12 (T): -0.093 0.344 0.002 -1.340 -0.985 1.264 RESID 13 (G): 2.153 ----- 0.945 0.511 ----- -0.171 RESID 14 (N): 9.834 0.205 2.165 1.899 -1.611 2.564 RESID 15 (T): 5.964 0.341 1.215 1.583 -0.184 3.590 RESID 16 (E): -1.547 -0.178 -1.227 -0.454 -0.658 -1.306 RESID 17 (N): 0.006 -0.108 0.617 0.397 -0.327 0.133 RESID 18 (I): -0.641 0.048 -0.236 -0.602 -1.818 0.947 RESID 19 (A): 0.637 -0.166 -0.716 0.190 0.748 -0.017 RESID 20 (K): -2.548 -0.154 0.515 0.379 -0.248 -0.361 RESID 21 (M): 5.248 -0.070 1.024 0.112 1.745 0.195 RESID 22 (I): 1.460 -0.260 0.003 -0.236 0.260 0.359 RESID 23 (Q): -0.334 -0.428 -1.404 0.507 -0.825 -0.223 RESID 24 (K): 0.553 -0.131 -1.024 0.639 0.440 -0.195 RESID 25 (Q): 0.523 -0.129 0.037 -0.172 -0.183 -0.269 RESID 26 (L): 6.012 -0.581 0.057 2.612 0.727 0.310 RESID 27 (G): -0.458 ----- 0.021 -0.618 ----- 0.150 RESID 28 (K): 3.625 -0.012 -0.510 1.192 -0.148 0.134 RESID 29 (D): -3.368 0.053 -1.124 -1.218 -1.184 0.765 RESID 30 (V): 2.439 0.175 -0.276 -0.502 0.316 0.150 RESID 31 (A): 4.870 0.309 0.461 0.025 0.671 0.130 RESID 32 (D): 1.059 -0.159 0.195 -0.134 -0.789 -0.429 RESID 33 (V): -3.785 0.046 -1.011 -1.439 1.331 -0.142 RESID 34 (H): -0.501 -0.251 -0.628 -1.505 -0.794 -0.314 RESID 35 (D): 3.936 -1.615 3.617 -1.081 -1.350 -0.217 RESID 36 (I): -20.420 0.188 -1.478 -3.202 2.165 0.857 RESID 37 (A): 1.898 0.021 0.160 -0.745 0.562 0.443 RESID 38 (K): -0.132 0.221 -0.262 -2.034 0.499 -0.200 RESID 39 (S): -0.884 0.561 -2.410 -0.363 1.151 -0.382 RESID 40 (S): 3.697 0.132 0.171 -1.282 0.794 1.019 RESID 41 (K): -0.528 -0.329 -0.994 1.300 0.767 0.263 RESID 42 (E): 0.578 -0.043 1.349 2.161 -0.733 0.310 RESID 43 (D): -0.887 -0.043 -1.039 1.002 -0.185 0.053 RESID 44 (L): -1.572 -0.311 -0.435 1.606 1.258 -0.895 RESID 45 (E): -2.579 -0.473 -0.947 0.433 1.169 -0.515 RESID 46 (A): -2.840 -0.046 -1.002 0.125 0.257 -0.268 RESID 47 (Y): -0.772 0.237 -0.019 -1.830 1.978 -0.170 RESID 48 (D): 0.868 -0.035 -0.278 0.405 -1.175 0.986 RESID 49 (I): -0.584 0.144 0.644 0.257 -0.753 -0.582 RESID 50 (L): 0.529 0.430 -0.588 -0.584 4.763 -0.030 RESID 51 (L): -2.837 0.609 0.361 -0.875 0.226 -0.199 RESID 52 (L): -1.979 0.335 -2.100 -0.646 -2.258 -0.073 RESID 53 (G): -1.022 ----- 3.132 0.120 ----- 0.049 RESID 54 (I): 2.327 1.049 ----- -0.816 1.027 0.773 RESID 55 (P): ----- 0.534 -1.598 -0.242 0.537 ----- RESID 56 (T): -5.417 -0.266 -2.154 -0.874 -0.747 -1.343 RESID 57 (W): 4.610 -1.757 -2.519 0.007 2.394 0.105 RESID 58 (Y): -5.354 0.149 -1.038 1.080 0.538 -2.621 RESID 59 (Y): -3.449 -0.495 0.475 1.724 -1.924 0.108 RESID 60 (G): -0.557 ----- -0.008 0.891 ----- -0.331 RESID 61 (E): 2.193 -0.470 0.390 1.037 -2.699 0.048 RESID 62 (A): -0.062 -0.545 -0.679 0.843 0.317 0.203 RESID 63 (Q): 2.554 -0.474 -0.673 2.119 ----- -2.400 RESID 64 (C): 5.100 -0.002 -1.319 -0.663 0.337 0.284 RESID 65 (D): 1.107 0.030 2.020 1.752 1.207 -1.366 RESID 66 (W): 1.345 -0.041 -1.374 1.453 -0.355 -0.152 RESID 67 (D): -1.396 -0.504 1.244 -0.308 1.488 -0.422 RESID 68 (D): -3.188 -0.030 -0.693 -0.264 -0.150 -0.187 RESID 69 (F): 2.162 0.117 1.136 -0.296 2.340 0.262 RESID 70 (F): 2.718 0.742 -0.299 -3.615 -0.806 0.607 RESID 71 (P): ----- -0.128 1.808 1.654 -0.117 ----- RESID 72 (T): 0.914 -0.327 0.122 1.504 -1.863 0.060 RESID 73 (L): 0.982 0.029 0.024 -0.032 1.821 -0.097 RESID 74 (E): -4.723 -0.320 -0.633 -0.887 1.144 -0.449 RESID 75 (E): -1.056 0.019 0.405 0.191 0.009 -0.227 RESID 76 (I): 1.915 -0.094 -0.356 0.433 0.191 0.101 RESID 77 (D): 1.955 0.296 1.801 -0.516 -1.240 -0.043 RESID 78 (F): 2.373 -0.536 0.045 2.619 0.204 0.165 RESID 79 (N): 0.595 0.006 0.182 1.158 0.525 0.134 RESID 80 (G): 0.466 ----- -0.279 0.142 ----- -0.041 RESID 81 (K): -1.513 0.657 0.280 -0.831 0.103 0.455 RESID 82 (L): 3.382 0.284 -0.534 -0.768 0.865 -0.363 RESID 83 (V): -0.245 0.508 -0.678 -0.991 0.764 -0.143 RESID 84 (A): 0.059 -0.195 -0.424 0.154 0.884 -0.036 RESID 85 (L): 2.385 0.024 -1.682 -0.200 1.317 2.220 RESID 86 (F): -2.451 -0.058 -0.305 -0.572 1.129 0.054 RESID 87 (G): -1.160 ----- -1.080 0.414 ----- -0.244 RESID 88 (C): -3.295 1.303 0.854 -1.872 -0.145 -2.539 RESID 89 (G): 0.347 ----- 1.470 1.726 ----- 0.356 RESID 90 (D): 5.158 0.773 1.244 -0.613 -0.735 0.389 RESID 91 (Q): 5.358 -0.442 -2.587 1.252 0.246 1.147 RESID 92 (E): -1.377 0.606 0.149 -1.814 0.984 0.099 RESID 93 (D): 6.135 -0.291 1.098 1.096 -0.565 -0.225 RESID 94 (Y): -1.641 -0.278 -0.992 -0.242 -0.558 -1.194 RESID 95 (A): -1.750 -0.233 1.542 1.585 1.724 -1.459 RESID 96 (E): -0.821 -0.128 -1.840 -0.317 -0.379 0.630 RESID 97 (Y): 4.726 0.530 5.193 0.329 2.254 -0.093 RESID 98 (F): 0.346 0.610 -0.867 -0.477 -0.636 0.102 RESID 99 (C): -3.537 -0.042 -0.152 2.784 -1.200 -0.153 RESID 100 (D): -4.903 -0.377 1.816 0.862 0.688 -0.715 RESID 101 (A): -2.798 -0.009 -0.587 0.015 0.191 1.068 RESID 102 (L): -3.903 -0.368 0.545 -0.328 1.209 -0.250 RESID 103 (G): -1.170 ----- -0.303 -1.096 ----- -0.867 RESID 104 (T): 0.933 -0.085 0.075 -0.207 -0.537 0.069 RESID 105 (I): -2.666 -0.212 0.161 1.164 0.263 0.476 RESID 106 (R): 5.405 -0.218 -1.452 0.074 -2.727 -1.041 RESID 107 (D): 0.511 -0.143 -0.681 -0.258 -1.058 0.065 RESID 108 (I): -0.698 -0.126 0.645 0.370 0.463 -0.337 RESID 109 (I): -6.801 -0.035 0.010 0.082 -0.149 -0.709 RESID 110 (E): 4.170 0.092 0.350 1.673 -0.559 0.421 RESID 111 (P): ----- 0.257 -0.449 0.379 -0.170 ----- RESID 112 (R): -2.074 0.045 -0.875 0.719 0.709 -1.031 RESID 113 (G): -0.171 ----- 0.340 0.321 ----- -0.411 RESID 114 (A): -1.499 -0.605 -0.763 0.921 0.046 -0.430 RESID 115 (T): 1.324 -0.086 -0.505 0.333 0.289 -0.883 RESID 116 (I): 0.223 0.214 0.916 0.168 -0.678 0.155 RESID 117 (V): 1.453 -0.082 -0.183 -0.922 -2.574 0.024 RESID 118 (G): 2.030 ----- 1.438 1.874 ----- 0.529 RESID 119 (H): -0.320 -0.243 0.630 -1.850 -1.513 0.628 RESID 120 (W): -0.709 0.933 -0.733 -0.383 2.240 -0.668 RESID 121 (P): ----- 0.607 -0.346 1.120 -0.333 ----- RESID 122 (T): -0.117 0.425 0.872 -0.649 -0.303 -0.477 RESID 123 (A): 2.195 0.353 1.371 1.261 1.078 -0.919 RESID 124 (G): 5.046 ----- -0.931 0.451 ----- 0.933 RESID 125 (Y): 0.737 1.050 0.607 -0.395 1.771 0.013 RESID 126 (H): 4.695 0.866 -1.879 -0.430 -1.748 2.444 RESID 127 (F): -2.106 0.529 -3.904 -0.597 0.623 0.561 RESID 128 (E): 0.150 0.143 -0.671 -0.985 1.175 -0.154 RESID 129 (A): 3.194 -0.076 -1.196 0.063 0.295 0.831 RESID 130 (S): -7.746 -0.190 1.664 0.516 2.242 -0.371 RESID 131 (K): 2.764 0.164 -1.264 -0.529 0.632 0.795 RESID 132 (G): 0.916 ----- -0.474 0.597 ----- 1.334 RESID 133 (L): -1.313 0.568 1.413 -0.442 -1.537 -0.465 RESID 134 (A): -2.524 -0.291 -0.412 -0.252 -1.416 0.178 RESID 135 (D): -1.689 -0.280 -0.209 -0.361 -3.084 0.322 RESID 136 (D): -7.331 -0.027 -0.767 0.801 -0.270 -0.256 RESID 137 (D): -4.027 0.175 1.417 -0.643 0.123 -0.107 RESID 138 (H): 0.443 0.326 1.286 1.123 -0.650 0.133 RESID 139 (F): 1.178 0.197 0.146 0.193 3.123 0.441 RESID 140 (V): -1.052 -0.346 -2.381 -1.670 0.161 0.310 RESID 141 (G): 2.222 ----- -1.186 0.680 ----- -0.660 RESID 142 (L): -3.067 -0.705 -0.789 1.608 -2.035 -0.297 RESID 143 (A): -1.600 -0.097 -2.831 -0.687 0.343 -2.699 RESID 144 (I): 6.487 0.513 -1.909 -6.524 -0.448 0.650 RESID 145 (D): 6.262 1.160 1.305 -1.587 -0.174 0.283 RESID 146 (E): 4.374 0.038 1.763 -0.732 -0.166 -0.378 RESID 147 (D): 1.331 0.125 2.674 4.147 1.302 0.387 RESID 148 (R): -9.914 0.776 2.515 -3.984 1.742 0.955 RESID 149 (Q): -2.101 1.380 0.769 -2.683 3.030 -0.911 RESID 150 (P): ----- 0.235 2.008 1.821 -1.735 ----- RESID 151 (E): 8.155 0.452 1.214 1.464 -1.725 2.176 RESID 152 (L): 5.195 0.664 -0.133 -1.296 2.007 -0.999 RESID 153 (T): 4.626 -0.338 -1.912 1.779 0.289 -0.799 RESID 154 (A): 1.254 -0.478 1.193 2.104 -1.238 0.909 RESID 155 (E): 0.425 0.045 -0.655 -0.022 0.683 -0.028 RESID 156 (R): 1.213 0.061 -1.614 0.759 0.940 -0.256 RESID 157 (V): 1.088 -0.477 -0.368 1.876 0.743 1.190 RESID 158 (E): -3.530 0.282 0.980 -0.684 -0.302 -0.352 RESID 159 (K): -0.370 0.058 0.651 0.594 1.069 0.236 RESID 160 (W): 3.138 -0.549 -0.246 1.980 -0.940 1.024 RESID 161 (V): -0.941 0.272 1.216 0.341 -1.138 0.270 RESID 162 (K): 3.716 0.093 -0.059 0.616 0.381 -0.105 RESID 163 (Q): 3.730 0.182 1.132 1.020 0.167 0.709 RESID 164 (I): -2.950 0.360 0.619 0.863 0.469 1.639 RESID 165 (S): 2.455 -0.061 -0.087 0.451 -0.051 -0.140 RESID 166 (E): 2.709 0.171 2.462 0.610 -0.364 -0.294 RESID 167 (E): 2.496 -0.134 0.581 2.029 0.754 0.928 RESID 168 (L): -1.423 -0.218 -0.592 0.824 1.319 0.433 RESID 169 (H): 0.064 0.026 0.093 -0.683 -0.809 -0.414 RESID 170 (L): -0.540 -0.201 0.359 1.723 0.366 0.281 RESID 171 (D): -3.193 0.065 -0.236 -1.619 -0.732 0.396 RESID 172 (E): 2.877 0.032 0.817 0.056 0.468 -0.362 RESID 173 (I): 2.585 -0.047 -0.216 0.188 -0.212 0.169 RESID 174 (L): 3.143 0.022 0.002 -1.119 0.091 -0.150 RESID 175 (N): 0.442 0.007 -1.296 1.605 0.113 -0.180 DATA CS_STAT_INFO N RMS: 3.726 ppm Count: 168 Average Difference: -0.187 +/- 3.732 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 189 Average Difference: -0.074 +/- 0.503 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 173 Average Difference: 0.056 +/- 1.300 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 174 Average Difference: -0.116 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 158 Average Difference: -0.123 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.842 ppm Count: 168 Average Difference: -0.050 +/- 0.843 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.459 -0.207 RESID 2 (A): C 174.479 174.479 177.652 -3.173 RESID 2 (A): CA 53.468 53.468 52.620 0.848 RESID 2 (A): CB 19.167 19.167 19.532 -0.365 RESID 3 (I): N 116.571 116.571 115.701 0.870 RESID 3 (I): HA 4.545 4.545 4.685 -0.140 RESID 3 (I): C 175.806 175.806 175.805 0.001 RESID 3 (I): CA 63.195 63.195 61.482 1.713 RESID 3 (I): CB 39.410 39.410 39.549 -0.139 RESID 3 (I): H 8.456 8.456 8.474 -0.018 RESID 4 (T): N 115.734 115.734 118.649 -2.915 RESID 4 (T): HA 5.124 5.124 4.977 0.147 RESID 4 (T): C 172.410 172.410 173.419 -1.009 RESID 4 (T): CA 61.724 61.724 61.543 0.181 RESID 4 (T): CB 70.059 70.059 70.387 -0.328 RESID 4 (T): H 8.244 8.244 8.185 0.059 RESID 5 (G): N 116.016 116.016 113.131 2.885 RESID 5 (G): C 171.077 171.077 172.632 -1.555 RESID 5 (G): CA 43.509 43.509 43.149 0.360 RESID 5 (G): H 8.554 8.554 8.934 -0.380 RESID 6 (I): N 126.504 126.504 126.630 -0.126 RESID 6 (I): HA 5.451 5.451 4.873 0.578 RESID 6 (I): C 175.245 175.245 174.628 0.617 RESID 6 (I): CA 59.918 59.918 61.409 -1.491 RESID 6 (I): CB 38.208 38.208 38.875 -0.667 RESID 6 (I): H 8.719 8.719 8.852 -0.133 RESID 7 (F): N 127.559 127.559 126.696 0.863 RESID 7 (F): HA 5.613 5.613 5.784 -0.171 RESID 7 (F): C 174.634 174.634 175.199 -0.565 RESID 7 (F): CA 55.663 55.663 56.040 -0.377 RESID 7 (F): CB 41.688 41.688 41.880 -0.193 RESID 7 (F): H 9.609 9.609 9.596 0.013 RESID 8 (F): N 120.006 120.006 120.091 -0.085 RESID 8 (F): HA 6.224 6.224 5.999 0.225 RESID 8 (F): C 171.212 171.212 173.878 -2.666 RESID 8 (F): CA 54.679 54.679 55.255 -0.576 RESID 8 (F): CB 43.521 43.521 42.994 0.527 RESID 8 (F): H 8.545 8.545 8.950 -0.405 RESID 9 (G): N 109.650 109.650 107.395 2.255 RESID 9 (G): C 172.512 172.512 172.443 0.069 RESID 9 (G): CA 44.318 44.318 44.025 0.293 RESID 9 (G): H 7.701 7.701 8.853 -1.152 RESID 10 (S): N 115.953 115.953 114.292 1.661 RESID 10 (S): HA 5.001 5.001 4.916 0.085 RESID 10 (S): C 173.439 173.439 172.761 0.678 RESID 10 (S): CA 58.308 58.308 58.205 0.103 RESID 10 (S): CB 66.423 66.423 66.734 -0.311 RESID 10 (S): H 8.634 8.634 8.271 0.363 RESID 11 (D): N 104.000 104.000 122.047 -18.047 RESID 11 (D): HA 4.974 4.974 4.618 0.356 RESID 11 (D): C 179.108 179.108 177.030 2.078 RESID 11 (D): CA 55.549 55.549 55.474 0.075 RESID 11 (D): CB 40.100 40.100 41.262 -1.162 RESID 11 (D): H 11.201 11.201 8.821 2.380 RESID 12 (T): N 112.000 112.000 114.070 -2.070 RESID 12 (T): HA 4.804 4.804 4.320 0.484 RESID 12 (T): C 175.080 175.080 176.275 -1.195 RESID 12 (T): CA 60.237 60.237 63.180 -2.943 RESID 12 (T): CB 68.567 68.567 69.051 -0.484 RESID 12 (T): H 9.311 9.311 8.360 0.951 RESID 13 (G): N 112.221 112.221 110.473 1.748 RESID 13 (G): C 176.690 176.690 174.857 1.833 RESID 13 (G): CA 46.300 46.300 44.767 1.533 RESID 13 (G): H 8.000 8.000 8.404 -0.404 RESID 14 (N): N 128.520 128.520 119.378 9.142 RESID 14 (N): HA 4.626 4.626 4.521 0.105 RESID 14 (N): C 178.888 178.888 176.802 2.086 RESID 14 (N): CA 57.064 57.064 56.029 1.035 RESID 14 (N): CB 36.834 36.834 38.675 -1.841 RESID 14 (N): H 11.112 11.112 8.608 2.504 RESID 15 (T): N 122.550 122.550 116.731 5.819 RESID 15 (T): HA 4.369 4.369 4.169 0.200 RESID 15 (T): C 176.786 176.786 176.175 0.611 RESID 15 (T): CA 67.325 67.325 66.063 1.262 RESID 15 (T): CB 67.961 67.961 68.433 -0.472 RESID 15 (T): H 11.327 11.327 7.948 3.379 RESID 16 (E): N 120.578 120.578 122.062 -1.484 RESID 16 (E): HA 2.287 2.287 2.747 -0.460 RESID 16 (E): C 176.642 176.642 178.038 -1.396 RESID 16 (E): CA 59.069 59.069 59.251 -0.182 RESID 16 (E): CB 28.377 28.377 29.257 -0.880 RESID 16 (E): H 6.590 6.590 8.035 -1.445 RESID 17 (N): N 118.000 118.000 118.042 -0.042 RESID 17 (N): HA 4.310 4.310 4.451 -0.141 RESID 17 (N): C 178.255 178.255 177.737 0.518 RESID 17 (N): CA 56.301 56.301 55.919 0.382 RESID 17 (N): CB 37.638 37.638 38.139 -0.501 RESID 17 (N): H 7.705 7.705 7.580 0.125 RESID 18 (I): N 119.430 119.430 120.257 -0.827 RESID 18 (I): HA 3.652 3.652 3.700 -0.048 RESID 18 (I): C 177.564 177.564 177.656 -0.092 RESID 18 (I): CA 62.500 62.500 63.623 -1.123 RESID 18 (I): CB 34.551 34.551 36.603 -2.052 RESID 18 (I): H 8.141 8.141 7.971 0.170 RESID 19 (A): N 123.208 123.208 122.399 0.809 RESID 19 (A): HA 3.669 3.669 3.893 -0.224 RESID 19 (A): C 178.888 178.888 179.594 -0.706 RESID 19 (A): CA 55.655 55.655 55.544 0.111 RESID 19 (A): CB 18.815 18.815 18.126 0.689 RESID 19 (A): H 8.304 8.304 8.432 -0.128 RESID 20 (K): N 116.460 116.460 118.907 -2.447 RESID 20 (K): HA 3.816 3.816 3.924 -0.108 RESID 20 (K): C 179.666 179.666 179.188 0.478 RESID 20 (K): CA 59.822 59.822 59.502 0.320 RESID 20 (K): CB 32.098 32.098 32.297 -0.199 RESID 20 (K): H 7.722 7.722 7.884 -0.162 RESID 21 (M): N 123.880 123.880 118.915 4.965 RESID 21 (M): HA 3.946 3.946 4.002 -0.056 RESID 21 (M): C 179.435 179.435 178.376 1.059 RESID 21 (M): CA 59.662 59.662 59.697 -0.035 RESID 21 (M): CB 34.262 34.262 32.550 1.712 RESID 21 (M): H 8.336 8.336 8.222 0.114 RESID 22 (I): N 122.065 122.065 120.769 1.296 RESID 22 (I): HA 3.245 3.245 3.737 -0.492 RESID 22 (I): C 177.592 177.592 178.221 -0.629 RESID 22 (I): CA 65.724 65.724 65.496 0.228 RESID 22 (I): CB 37.677 37.677 37.545 0.132 RESID 22 (I): H 8.500 8.500 8.501 -0.001 RESID 23 (Q): N 119.264 119.264 119.654 -0.390 RESID 23 (Q): HA 3.444 3.444 3.798 -0.354 RESID 23 (Q): C 177.017 177.017 178.099 -1.082 RESID 23 (Q): CA 59.691 59.691 59.535 0.156 RESID 23 (Q): CB 27.848 27.848 28.486 -0.638 RESID 23 (Q): H 7.985 7.985 8.419 -0.434 RESID 24 (K): N 118.970 118.970 119.308 -0.338 RESID 24 (K): HA 3.920 3.920 3.985 -0.065 RESID 24 (K): C 178.427 178.427 179.265 -0.838 RESID 24 (K): CA 59.160 59.160 58.457 0.703 RESID 24 (K): CB 32.364 32.364 32.069 0.295 RESID 24 (K): H 7.942 7.942 7.937 0.005 RESID 25 (Q): N 118.400 118.400 117.926 0.474 RESID 25 (Q): HA 4.003 4.003 4.095 -0.092 RESID 25 (Q): C 178.226 178.226 177.674 0.552 RESID 25 (Q): CA 58.083 58.083 58.243 -0.160 RESID 25 (Q): CB 28.910 28.910 29.069 -0.159 RESID 25 (Q): H 7.636 7.636 7.864 -0.228 RESID 26 (L): N 119.080 119.080 116.035 3.045 RESID 26 (L): HA 4.019 4.019 4.209 -0.190 RESID 26 (L): C 177.247 177.247 177.129 0.118 RESID 26 (L): CA 57.069 57.069 55.301 1.768 RESID 26 (L): CB 43.149 43.149 42.383 0.766 RESID 26 (L): H 8.098 8.098 7.852 0.246 RESID 27 (G): N 107.750 107.750 105.488 2.262 RESID 27 (G): C 175.231 175.231 174.903 0.328 RESID 27 (G): CA 44.060 44.060 44.450 -0.390 RESID 27 (G): H 8.050 8.050 7.884 0.166 RESID 28 (K): N 125.187 125.187 122.306 2.881 RESID 28 (K): HA 4.223 4.223 4.174 0.049 RESID 28 (K): C 176.372 176.372 176.519 -0.147 RESID 28 (K): CA 58.929 58.929 57.996 0.933 RESID 28 (K): CB 32.098 32.098 32.479 -0.381 RESID 28 (K): H 8.786 8.786 8.539 0.247 RESID 29 (D): N 115.960 115.960 115.249 0.711 RESID 29 (D): HA 4.575 4.575 4.579 -0.004 RESID 29 (D): C 176.437 176.437 177.761 -1.324 RESID 29 (D): CA 55.210 55.210 55.575 -0.365 RESID 29 (D): CB 39.802 39.802 40.569 -0.767 RESID 29 (D): H 8.919 8.919 8.185 0.734 RESID 30 (V): N 120.609 120.609 119.157 1.452 RESID 30 (V): HA 4.056 4.056 4.108 -0.052 RESID 30 (V): C 174.656 174.656 174.876 -0.220 RESID 30 (V): CA 63.720 63.720 63.010 0.710 RESID 30 (V): CB 32.838 32.838 33.124 -0.286 RESID 30 (V): H 7.573 7.573 7.694 -0.121 RESID 31 (A): N 123.100 123.100 120.326 2.774 RESID 31 (A): HA 5.531 5.531 5.161 0.370 RESID 31 (A): C 175.174 175.174 174.753 0.421 RESID 31 (A): CA 50.162 50.162 50.555 -0.393 RESID 31 (A): CB 23.331 23.331 22.402 0.929 RESID 31 (A): H 7.951 7.951 8.131 -0.180 RESID 32 (D): N 121.576 121.576 121.364 0.212 RESID 32 (D): HA 4.869 4.869 4.954 -0.085 RESID 32 (D): C 174.771 174.771 174.270 0.501 RESID 32 (D): CA 52.412 52.412 51.808 0.604 RESID 32 (D): CB 43.787 43.787 45.033 -1.246 RESID 32 (D): H 8.175 8.175 8.511 -0.336 RESID 33 (V): N 120.428 120.428 121.676 -1.248 RESID 33 (V): HA 4.657 4.657 4.640 0.017 RESID 33 (V): C 174.252 174.252 174.972 -0.720 RESID 33 (V): CA 61.303 61.303 61.404 -0.101 RESID 33 (V): CB 33.876 33.876 34.005 -0.129 RESID 33 (V): H 8.397 8.397 8.023 0.374 RESID 34 (H): N 125.285 125.285 123.509 1.776 RESID 34 (H): HA 4.553 4.553 4.846 -0.293 RESID 34 (H): C 171.920 171.920 173.202 -1.282 RESID 34 (H): CA 53.571 53.571 54.435 -0.865 RESID 34 (H): CB 33.420 33.420 33.348 0.072 RESID 34 (H): H 8.945 8.945 8.889 0.056 RESID 35 (D): N 124.120 124.120 122.119 2.001 RESID 35 (D): HA 3.297 3.297 3.819 -0.522 RESID 35 (D): C 179.780 179.780 176.579 3.201 RESID 35 (D): CA 51.756 51.756 53.526 -1.770 RESID 35 (D): CB 41.396 41.396 41.471 -0.075 RESID 35 (D): H 8.589 8.589 8.583 0.006 RESID 36 (I): N 106.681 106.681 126.853 -20.172 RESID 36 (I): HA 3.554 3.554 3.345 0.209 RESID 36 (I): C 175.404 175.404 175.311 0.093 RESID 36 (I): CA 59.350 59.350 61.796 -2.446 RESID 36 (I): CB 39.271 39.271 37.176 2.095 RESID 36 (I): H 9.705 9.705 8.182 1.523 RESID 37 (A): N 123.095 123.095 118.928 4.167 RESID 37 (A): HA 4.089 4.089 3.992 0.097 RESID 37 (A): C 178.140 178.140 178.222 -0.082 RESID 37 (A): CA 53.616 53.616 53.726 -0.110 RESID 37 (A): CB 19.346 19.346 18.963 0.383 RESID 37 (A): H 8.261 8.261 7.776 0.485 RESID 38 (K): N 115.312 115.312 118.069 -2.757 RESID 38 (K): HA 4.611 4.611 4.187 0.424 RESID 38 (K): C 176.498 176.498 177.398 -0.900 RESID 38 (K): CA 54.147 54.147 57.425 -3.278 RESID 38 (K): CB 33.426 33.426 32.800 0.626 RESID 38 (K): H 7.437 7.437 7.399 0.038 RESID 39 (S): N 115.623 115.623 115.756 -0.133 RESID 39 (S): HA 5.019 5.019 4.404 0.615 RESID 39 (S): C 171.402 171.402 173.723 -2.321 RESID 39 (S): CA 58.929 58.929 59.564 -0.635 RESID 39 (S): CB 65.538 65.538 64.104 1.434 RESID 39 (S): H 7.051 7.051 7.490 -0.439 RESID 40 (S): N 118.860 118.860 115.775 3.085 RESID 40 (S): HA 5.025 5.025 4.902 0.123 RESID 40 (S): C 174.741 174.741 175.283 -0.542 RESID 40 (S): CA 56.003 56.003 57.074 -1.071 RESID 40 (S): CB 67.416 67.416 65.415 2.001 RESID 40 (S): H 9.377 9.377 8.263 1.114 RESID 41 (K): N 122.504 122.504 122.908 -0.404 RESID 41 (K): HA 3.738 3.738 3.935 -0.197 RESID 41 (K): C 177.391 177.391 178.025 -0.634 RESID 41 (K): CA 60.973 60.973 60.083 0.890 RESID 41 (K): CB 33.307 33.307 32.169 1.138 RESID 41 (K): H 9.098 9.098 8.819 0.279 RESID 42 (E): N 115.836 115.836 115.568 0.268 RESID 42 (E): HA 4.128 4.128 4.293 -0.165 RESID 42 (E): C 178.773 178.773 177.892 0.881 RESID 42 (E): CA 59.992 59.992 57.955 2.037 RESID 42 (E): CB 28.644 28.644 29.243 -0.599 RESID 42 (E): H 8.839 8.839 8.524 0.315 RESID 43 (D): N 119.589 119.589 120.276 -0.687 RESID 43 (D): HA 4.486 4.486 4.476 0.010 RESID 43 (D): C 177.564 177.564 177.503 0.061 RESID 43 (D): CA 57.601 57.601 56.575 1.026 RESID 43 (D): CB 40.806 40.806 40.956 -0.150 RESID 43 (D): H 7.794 7.794 7.853 -0.059 RESID 44 (L): N 118.745 118.745 118.900 -0.155 RESID 44 (L): HA 3.971 3.971 4.162 -0.191 RESID 44 (L): C 178.600 178.600 178.785 -0.185 RESID 44 (L): CA 59.882 59.882 57.780 2.102 RESID 44 (L): CB 42.724 42.724 42.191 0.533 RESID 44 (L): H 6.854 6.854 7.453 -0.599 RESID 45 (E): N 114.280 114.280 119.024 -4.744 RESID 45 (E): HA 3.627 3.627 3.909 -0.282 RESID 45 (E): C 176.988 176.988 178.265 -1.277 RESID 45 (E): CA 58.676 58.676 58.752 -0.076 RESID 45 (E): CB 30.238 30.238 29.120 1.118 RESID 45 (E): H 7.571 7.571 7.639 -0.068 RESID 46 (A): N 118.860 118.860 121.597 -2.737 RESID 46 (A): HA 4.038 4.038 4.009 0.029 RESID 46 (A): C 176.901 176.901 177.882 -0.981 RESID 46 (A): CA 53.319 53.319 53.465 -0.146 RESID 46 (A): CB 19.081 19.081 18.750 0.331 RESID 46 (A): H 7.026 7.026 7.427 -0.401 RESID 47 (Y): N 115.674 115.674 116.050 -0.376 RESID 47 (Y): HA 4.731 4.731 4.573 0.158 RESID 47 (Y): C 175.807 175.807 175.653 0.154 RESID 47 (Y): CA 57.607 57.607 58.829 -1.222 RESID 47 (Y): CB 41.662 41.662 40.215 1.446 RESID 47 (Y): H 7.277 7.277 7.500 -0.223 RESID 48 (D): N 121.598 121.598 121.152 0.446 RESID 48 (D): HA 4.908 4.908 4.855 0.053 RESID 48 (D): C 175.030 175.030 175.503 -0.473 RESID 48 (D): CA 55.208 55.208 55.113 0.095 RESID 48 (D): CB 41.646 41.646 42.516 -0.870 RESID 48 (D): H 9.546 9.546 8.647 0.899 RESID 49 (I): N 119.608 119.608 120.308 -0.700 RESID 49 (I): HA 5.294 5.294 5.067 0.227 RESID 49 (I): C 175.059 175.059 174.527 0.532 RESID 49 (I): CA 60.530 60.530 60.536 -0.006 RESID 49 (I): CB 40.068 40.068 39.943 0.126 RESID 49 (I): H 7.331 7.331 7.637 -0.306 RESID 50 (L): N 127.901 127.901 127.065 0.836 RESID 50 (L): HA 5.660 5.660 5.568 0.092 RESID 50 (L): C 174.598 174.598 175.334 -0.736 RESID 50 (L): CA 52.819 52.819 53.282 -0.463 RESID 50 (L): CB 48.037 48.037 44.787 3.250 RESID 50 (L): H 9.095 9.095 9.217 -0.122 RESID 51 (L): N 123.440 123.440 125.128 -1.688 RESID 51 (L): HA 6.032 6.032 5.382 0.650 RESID 51 (L): C 175.894 175.894 175.404 0.490 RESID 51 (L): CA 53.311 53.311 54.284 -0.973 RESID 51 (L): CB 44.318 44.318 44.847 -0.529 RESID 51 (L): H 9.275 9.275 9.340 -0.065 RESID 52 (L): N 123.320 123.320 125.594 -2.274 RESID 52 (L): HA 5.656 5.656 5.484 0.172 RESID 52 (L): C 173.763 173.763 175.725 -1.962 RESID 52 (L): CA 52.877 52.877 53.340 -0.463 RESID 52 (L): CB 41.486 41.486 43.377 -1.891 RESID 52 (L): H 9.024 9.024 9.109 -0.085 RESID 53 (G): N 110.739 110.739 112.070 -1.331 RESID 53 (G): C 174.530 174.530 171.567 2.963 RESID 53 (G): CA 42.989 42.989 43.122 -0.133 RESID 53 (G): H 9.283 9.283 9.267 0.016 RESID 54 (I): N 126.032 126.032 124.108 1.924 RESID 54 (I): HA 5.206 5.206 4.593 0.613 RESID 54 (I): CA 56.007 56.007 56.861 -0.854 RESID 54 (I): CB 42.990 42.990 41.695 1.295 RESID 54 (I): H 9.136 9.136 8.468 0.668 RESID 55 (P): HA 5.317 5.317 4.916 0.401 RESID 55 (P): C 174.771 174.771 176.635 -1.864 RESID 55 (P): CA 61.748 61.748 62.065 -0.317 RESID 55 (P): CB 33.014 33.014 32.983 0.031 RESID 56 (T): N 113.710 113.710 117.115 -3.405 RESID 56 (T): HA 4.582 4.582 4.908 -0.326 RESID 56 (T): C 171.719 171.719 174.049 -2.330 RESID 56 (T): CA 62.383 62.383 62.456 -0.073 RESID 56 (T): CB 69.692 69.692 70.641 -0.950 RESID 56 (T): H 6.599 6.599 7.695 -1.096 RESID 57 (W): N 130.050 130.050 124.250 5.800 RESID 57 (W): HA 2.626 2.626 4.547 -1.921 RESID 57 (W): C 172.611 172.611 175.176 -2.565 RESID 57 (W): CA 56.275 56.275 56.328 -0.053 RESID 57 (W): CB 34.754 34.754 32.828 1.926 RESID 57 (W): H 8.865 8.865 8.932 -0.067 RESID 58 (Y): N 112.793 112.793 118.591 -5.798 RESID 58 (Y): HA 4.216 4.216 3.770 0.446 RESID 58 (Y): C 173.619 173.619 175.203 -1.584 RESID 58 (Y): CA 59.200 59.200 58.974 0.227 RESID 58 (Y): CB 36.200 36.200 36.798 -0.598 RESID 58 (Y): H 5.730 5.730 7.977 -2.247 RESID 59 (Y): N 112.220 112.220 117.760 -5.540 RESID 59 (Y): HA 3.395 3.395 3.350 0.045 RESID 59 (Y): C 175.865 175.865 175.240 0.625 RESID 59 (Y): CA 59.460 59.460 57.887 1.573 RESID 59 (Y): CB 33.610 33.610 34.816 -1.206 RESID 59 (Y): H 7.661 7.661 7.924 -0.263 RESID 60 (G): N 104.550 104.550 103.912 0.638 RESID 60 (G): C 174.483 174.483 174.268 0.215 RESID 60 (G): CA 46.178 46.178 45.268 0.910 RESID 60 (G): H 8.142 8.142 8.017 0.125 RESID 61 (E): N 120.991 120.991 120.530 0.461 RESID 61 (E): HA 4.438 4.438 4.678 -0.240 RESID 61 (E): C 175.548 175.548 175.452 0.096 RESID 61 (E): CA 55.476 55.476 54.345 1.131 RESID 61 (E): CB 30.500 30.500 31.895 -1.395 RESID 61 (E): H 8.307 8.307 8.139 0.168 RESID 62 (A): N 122.750 122.750 125.520 -2.770 RESID 62 (A): HA 4.206 4.206 4.481 -0.275 RESID 62 (A): C 176.671 176.671 177.217 -0.546 RESID 62 (A): CA 51.810 51.810 51.787 0.023 RESID 62 (A): CB 21.206 21.206 19.875 1.331 RESID 62 (A): H 8.722 8.722 8.550 0.172 RESID 63 (Q): N 120.579 120.579 120.894 -0.315 RESID 63 (Q): HA 3.886 3.886 4.099 -0.213 RESID 63 (Q): C 176.757 176.757 177.035 -0.278 RESID 63 (Q): CA 57.609 57.609 55.151 2.458 RESID 63 (Q): H 6.302 6.302 8.567 -2.265 RESID 64 (C): N 125.487 125.487 123.083 2.404 RESID 64 (C): HA 4.111 4.111 4.026 0.085 RESID 64 (C): C 174.972 174.972 175.792 -0.820 RESID 64 (C): CA 61.489 61.489 61.838 -0.349 RESID 64 (C): CB 27.582 27.582 27.233 0.349 RESID 64 (C): H 9.091 9.091 8.775 0.316 RESID 65 (D): N 120.298 120.298 120.914 -0.616 RESID 65 (D): HA 4.399 4.399 4.256 0.143 RESID 65 (D): C 179.000 179.000 176.415 2.585 RESID 65 (D): CA 58.132 58.132 56.214 1.918 RESID 65 (D): CB 41.223 41.223 38.842 2.381 RESID 65 (D): H 7.093 7.093 8.582 -1.489 RESID 66 (W): N 122.608 122.608 119.765 2.843 RESID 66 (W): HA 4.216 4.216 4.398 -0.182 RESID 66 (W): C 176.930 176.930 177.554 -0.624 RESID 66 (W): CA 60.523 60.523 59.260 1.263 RESID 66 (W): CB 29.961 29.961 29.830 0.131 RESID 66 (W): H 7.394 7.394 7.337 0.057 RESID 67 (D): N 118.860 118.860 118.930 -0.070 RESID 67 (D): HA 3.525 3.525 3.571 -0.046 RESID 67 (D): C 179.579 179.579 177.816 1.763 RESID 67 (D): CA 57.341 57.341 56.818 0.523 RESID 67 (D): CB 42.400 42.400 40.611 1.789 RESID 67 (D): H 8.087 8.087 7.953 0.134 RESID 68 (D): N 116.220 116.220 118.386 -2.166 RESID 68 (D): HA 4.356 4.356 4.451 -0.095 RESID 68 (D): C 176.873 176.873 177.041 -0.168 RESID 68 (D): CA 56.255 56.255 56.061 0.194 RESID 68 (D): CB 40.807 40.807 41.038 -0.232 RESID 68 (D): H 8.056 8.056 7.960 0.096 RESID 69 (F): N 120.493 120.493 117.727 2.766 RESID 69 (F): HA 4.363 4.363 4.452 -0.089 RESID 69 (F): C 177.103 177.103 176.228 0.875 RESID 69 (F): CA 58.929 58.929 59.291 -0.362 RESID 69 (F): CB 41.530 41.530 40.383 1.147 RESID 69 (F): H 7.659 7.659 7.529 0.130 RESID 70 (F): N 122.293 122.293 119.995 2.298 RESID 70 (F): HA 5.018 5.018 4.399 0.619 RESID 70 (F): C 174.396 174.396 174.708 -0.312 RESID 70 (F): CA 59.123 59.123 61.310 -2.187 RESID 70 (F): CB 34.755 34.755 35.492 -0.737 RESID 70 (F): H 8.197 8.197 8.132 0.065 RESID 71 (P): HA 4.398 4.398 4.345 0.053 RESID 71 (P): C 179.118 179.118 177.619 1.499 RESID 71 (P): CA 66.367 66.367 65.056 1.311 RESID 71 (P): CB 30.930 30.930 31.109 -0.179 RESID 72 (T): N 114.461 114.461 113.954 0.507 RESID 72 (T): HA 3.816 3.816 3.996 -0.180 RESID 72 (T): C 176.498 176.498 176.715 -0.217 RESID 72 (T): CA 65.803 65.803 64.987 0.816 RESID 72 (T): CB 67.203 67.203 68.496 -1.293 RESID 72 (T): H 7.534 7.534 7.612 -0.078 RESID 73 (L): N 124.812 124.812 123.193 1.619 RESID 73 (L): HA 4.090 4.090 4.225 -0.135 RESID 73 (L): C 177.996 177.996 177.264 0.732 RESID 73 (L): CA 58.151 58.151 57.987 0.164 RESID 73 (L): CB 43.786 43.786 42.236 1.550 RESID 73 (L): H 8.123 8.123 8.201 -0.078 RESID 74 (E): N 111.877 111.877 114.604 -2.727 RESID 74 (E): HA 3.825 3.825 4.236 -0.411 RESID 74 (E): C 176.930 176.930 177.255 -0.325 RESID 74 (E): CA 57.675 57.675 57.937 -0.262 RESID 74 (E): CB 30.021 30.021 29.426 0.595 RESID 74 (E): H 7.933 7.933 7.759 0.174 RESID 75 (E): N 116.571 116.571 118.153 -1.582 RESID 75 (E): HA 4.347 4.347 4.322 0.025 RESID 75 (E): C 177.045 177.045 176.945 0.100 RESID 75 (E): CA 56.026 56.026 56.494 -0.468 RESID 75 (E): CB 30.509 30.509 30.629 -0.120 RESID 75 (E): H 7.659 7.659 7.931 -0.272 RESID 76 (I): N 123.080 123.080 121.774 1.306 RESID 76 (I): HA 3.777 3.777 3.848 -0.071 RESID 76 (I): C 174.656 174.656 175.083 -0.427 RESID 76 (I): CA 62.074 62.074 63.045 -0.971 RESID 76 (I): CB 39.005 39.005 38.407 0.598 RESID 76 (I): H 7.468 7.468 7.623 -0.155 RESID 77 (D): N 126.540 126.540 126.041 0.499 RESID 77 (D): HA 4.813 4.813 4.665 0.148 RESID 77 (D): C 176.614 176.614 174.967 1.647 RESID 77 (D): CA 53.141 53.141 53.878 -0.737 RESID 77 (D): CB 40.865 40.865 42.296 -1.431 RESID 77 (D): H 8.605 8.605 8.787 -0.182 RESID 78 (F): N 124.583 124.583 122.834 1.749 RESID 78 (F): HA 4.160 4.160 4.643 -0.483 RESID 78 (F): C 175.347 175.347 175.502 -0.155 RESID 78 (F): CA 59.142 59.142 57.290 1.852 RESID 78 (F): CB 40.168 40.168 40.435 -0.267 RESID 78 (F): H 8.053 8.053 8.166 -0.113 RESID 79 (N): N 121.321 121.321 120.315 1.006 RESID 79 (N): HA 4.517 4.517 4.507 0.010 RESID 79 (N): C 176.815 176.815 176.609 0.206 RESID 79 (N): CA 56.452 56.452 55.323 1.129 RESID 79 (N): CB 38.739 38.739 38.178 0.561 RESID 79 (N): H 8.695 8.695 8.451 0.244 RESID 80 (G): N 114.150 114.150 113.489 0.661 RESID 80 (G): C 174.195 174.195 174.473 -0.278 RESID 80 (G): CA 45.646 45.646 45.451 0.195 RESID 80 (G): H 8.646 8.646 8.570 0.076 RESID 81 (K): N 119.318 119.318 120.942 -1.624 RESID 81 (K): HA 5.037 5.037 4.394 0.643 RESID 81 (K): C 176.268 176.268 176.080 0.188 RESID 81 (K): CA 55.996 55.996 56.820 -0.824 RESID 81 (K): CB 33.955 33.955 33.828 0.127 RESID 81 (K): H 8.295 8.295 7.894 0.401 RESID 82 (L): N 127.000 127.000 123.244 3.756 RESID 82 (L): HA 5.230 5.230 5.086 0.144 RESID 82 (L): C 175.347 175.347 176.020 -0.673 RESID 82 (L): CA 53.804 53.804 54.240 -0.436 RESID 82 (L): CB 44.151 44.151 43.050 1.101 RESID 82 (L): H 8.407 8.407 8.884 -0.477 RESID 83 (V): N 121.665 121.665 121.622 0.043 RESID 83 (V): HA 5.840 5.840 5.335 0.505 RESID 83 (V): C 173.417 173.417 174.382 -0.965 RESID 83 (V): CA 59.202 59.202 60.405 -1.203 RESID 83 (V): CB 36.348 36.348 35.118 1.230 RESID 83 (V): H 8.960 8.960 9.030 -0.070 RESID 84 (A): N 128.017 128.017 129.508 -1.491 RESID 84 (A): HA 5.333 5.333 5.438 -0.105 RESID 84 (A): C 175.231 175.231 175.818 -0.587 RESID 84 (A): CA 50.428 50.428 49.467 0.961 RESID 84 (A): CB 24.128 24.128 23.080 1.048 RESID 84 (A): H 9.021 9.021 9.098 -0.077 RESID 85 (L): N 124.220 124.220 120.552 3.668 RESID 85 (L): HA 5.612 5.612 5.535 0.077 RESID 85 (L): C 174.454 174.454 176.089 -1.635 RESID 85 (L): CA 52.973 52.973 53.105 -0.132 RESID 85 (L): CB 45.912 45.912 45.015 0.897 RESID 85 (L): H 11.134 11.134 8.861 2.273 RESID 86 (F): N 114.461 114.461 116.319 -1.858 RESID 86 (F): HA 5.222 5.222 5.059 0.163 RESID 86 (F): C 173.619 173.619 173.602 0.017 RESID 86 (F): CA 54.678 54.678 55.409 -0.731 RESID 86 (F): CB 42.980 42.980 41.741 1.239 RESID 86 (F): H 8.829 8.829 8.727 0.102 RESID 87 (G): N 104.437 104.437 105.532 -1.095 RESID 87 (G): C 170.423 170.423 172.483 -2.060 RESID 87 (G): CA 45.930 45.930 45.580 0.351 RESID 87 (G): H 8.496 8.496 8.859 -0.363 RESID 88 (C): N 114.166 114.166 118.930 -4.764 RESID 88 (C): HA 6.003 6.003 5.518 0.485 RESID 88 (C): C 174.425 174.425 174.765 -0.340 RESID 88 (C): CA 56.538 56.538 57.285 -0.748 RESID 88 (C): CB 31.301 31.301 29.705 1.596 RESID 88 (C): H 5.354 5.354 8.408 -3.054 RESID 89 (G): N 109.463 109.463 107.559 1.904 RESID 89 (G): C 173.187 173.187 171.406 1.781 RESID 89 (G): CA 46.443 46.443 44.850 1.593 RESID 89 (G): H 8.404 8.404 8.338 0.066 RESID 90 (D): N 123.090 123.090 119.285 3.805 RESID 90 (D): HA 5.799 5.799 4.956 0.843 RESID 90 (D): C 176.095 176.095 175.070 1.025 RESID 90 (D): CA 52.553 52.553 53.517 -0.963 RESID 90 (D): CB 43.255 43.255 43.158 0.097 RESID 90 (D): H 8.698 8.698 8.391 0.307 RESID 91 (Q): N 123.780 123.780 122.964 0.816 RESID 91 (Q): HA 3.696 3.696 4.203 -0.507 RESID 91 (Q): C 173.639 173.639 174.920 -1.281 RESID 91 (Q): CA 57.060 57.060 55.666 1.394 RESID 91 (Q): CB 29.441 29.441 29.021 0.420 RESID 91 (Q): H 9.675 9.675 9.102 0.573 RESID 92 (E): N 118.631 118.631 119.450 -0.819 RESID 92 (E): HA 4.591 4.591 4.361 0.230 RESID 92 (E): C 177.247 177.247 177.439 -0.192 RESID 92 (E): CA 57.336 57.336 57.281 0.055 RESID 92 (E): CB 30.770 30.770 30.597 0.173 RESID 92 (E): H 8.396 8.396 8.018 0.378 RESID 93 (D): N 120.889 120.889 119.261 1.628 RESID 93 (D): HA 4.282 4.282 4.606 -0.324 RESID 93 (D): C 175.986 175.986 176.999 -1.013 RESID 93 (D): CA 55.425 55.425 55.017 0.408 RESID 93 (D): CB 40.250 40.250 42.695 -2.445 RESID 93 (D): H 7.779 7.779 8.854 -1.075 RESID 94 (Y): N 117.028 117.028 119.536 -2.508 RESID 94 (Y): HA 4.685 4.685 4.787 -0.102 RESID 94 (Y): C 175.519 175.519 176.401 -0.882 RESID 94 (Y): CA 56.379 56.379 56.971 -0.592 RESID 94 (Y): CB 36.842 36.842 37.781 -0.939 RESID 94 (Y): H 6.693 6.693 8.400 -1.707 RESID 95 (A): N 121.950 121.950 123.016 -1.066 RESID 95 (A): HA 4.156 4.156 4.090 0.066 RESID 95 (A): C 179.723 179.723 178.435 1.288 RESID 95 (A): CA 55.923 55.923 54.855 1.068 RESID 95 (A): CB 20.555 20.555 18.785 1.770 RESID 95 (A): H 6.962 6.962 8.211 -1.249 RESID 96 (E): N 115.884 115.884 116.994 -1.110 RESID 96 (E): HA 4.306 4.306 4.481 -0.175 RESID 96 (E): C 174.684 174.684 176.123 -1.439 RESID 96 (E): CA 56.985 56.985 56.438 0.548 RESID 96 (E): CB 29.176 29.176 29.459 -0.283 RESID 96 (E): H 9.327 9.327 8.608 0.719 RESID 97 (Y): N 121.836 121.836 116.789 5.047 RESID 97 (Y): HA 5.409 5.409 4.872 0.537 RESID 97 (Y): C 179.953 179.953 174.953 5.000 RESID 97 (Y): CA 56.442 56.442 56.176 0.266 RESID 97 (Y): CB 41.292 41.292 39.160 2.132 RESID 97 (Y): H 8.175 8.175 8.156 0.019 RESID 98 (F): N 124.580 124.580 123.691 0.889 RESID 98 (F): HA 5.137 5.137 4.626 0.511 RESID 98 (F): C 174.742 174.742 175.951 -1.209 RESID 98 (F): CA 58.663 58.663 58.250 0.413 RESID 98 (F): CB 38.655 38.655 40.101 -1.446 RESID 98 (F): H 7.889 7.889 8.001 -0.112 RESID 99 (C): N 120.329 120.329 121.882 -1.553 RESID 99 (C): HA 3.652 3.652 3.570 0.082 RESID 99 (C): C 175.087 175.087 174.924 0.163 RESID 99 (C): CA 62.876 62.876 58.574 4.302 RESID 99 (C): CB 24.000 24.000 24.833 -0.833 RESID 99 (C): H 8.617 8.617 8.545 0.072 RESID 100 (D): N 116.705 116.705 121.991 -5.286 RESID 100 (D): HA 3.945 3.945 4.328 -0.383 RESID 100 (D): C 178.888 178.888 177.358 1.530 RESID 100 (D): CA 58.128 58.128 57.194 0.934 RESID 100 (D): CB 41.950 41.950 41.072 0.878 RESID 100 (D): H 7.104 7.104 7.750 -0.646 RESID 101 (A): N 118.631 118.631 121.781 -3.150 RESID 101 (A): HA 4.151 4.151 4.172 -0.021 RESID 101 (A): C 178.600 178.600 179.195 -0.595 RESID 101 (A): CA 54.397 54.397 54.737 -0.340 RESID 101 (A): CB 18.810 18.810 18.635 0.175 RESID 101 (A): H 8.716 8.716 7.762 0.954 RESID 102 (L): N 115.083 115.083 119.781 -4.698 RESID 102 (L): HA 3.614 3.614 3.845 -0.231 RESID 102 (L): C 179.573 179.573 179.097 0.476 RESID 102 (L): CA 57.844 57.844 58.137 -0.293 RESID 102 (L): CB 42.714 42.714 41.397 1.317 RESID 102 (L): H 7.171 7.171 7.482 -0.311 RESID 103 (G): N 104.501 104.501 105.881 -1.380 RESID 103 (G): C 175.145 175.145 175.858 -0.713 RESID 103 (G): CA 46.708 46.708 47.587 -0.879 RESID 103 (G): H 7.365 7.365 7.818 -0.453 RESID 104 (T): N 118.860 118.860 118.942 -0.082 RESID 104 (T): HA 3.737 3.737 3.901 -0.164 RESID 104 (T): C 176.354 176.354 176.541 -0.187 RESID 104 (T): CA 65.799 65.799 66.789 -0.990 RESID 104 (T): CB 67.961 67.961 68.464 -0.503 RESID 104 (T): H 7.343 7.343 7.905 -0.562 RESID 105 (I): N 118.663 118.663 121.230 -2.567 RESID 105 (I): HA 3.504 3.504 3.450 0.054 RESID 105 (I): C 177.391 177.391 177.284 0.107 RESID 105 (I): CA 65.550 65.550 64.658 0.892 RESID 105 (I): CB 37.750 37.750 37.364 0.386 RESID 105 (I): H 7.589 7.589 7.716 -0.127 RESID 106 (R): N 126.041 126.041 120.114 5.927 RESID 106 (R): HA 3.580 3.580 3.811 -0.231 RESID 106 (R): C 176.614 176.614 178.005 -1.391 RESID 106 (R): CA 60.267 60.267 59.726 0.541 RESID 106 (R): CB 27.316 27.316 29.522 -2.206 RESID 106 (R): H 7.307 7.307 8.242 -0.935 RESID 107 (D): N 117.480 117.480 118.316 -0.836 RESID 107 (D): HA 4.348 4.348 4.448 -0.100 RESID 107 (D): C 177.189 177.189 177.646 -0.457 RESID 107 (D): CA 56.500 56.500 56.866 -0.366 RESID 107 (D): CB 39.674 39.674 40.775 -1.101 RESID 107 (D): H 8.202 8.202 7.938 0.264 RESID 108 (I): N 117.715 117.715 118.100 -0.385 RESID 108 (I): HA 3.856 3.856 3.933 -0.077 RESID 108 (I): C 178.427 178.427 177.680 0.747 RESID 108 (I): CA 63.977 63.977 63.533 0.444 RESID 108 (I): CB 39.451 39.451 38.937 0.514 RESID 108 (I): H 7.107 7.107 7.461 -0.354 RESID 109 (I): N 111.534 111.534 117.709 -6.175 RESID 109 (I): HA 3.735 3.735 3.527 0.208 RESID 109 (I): C 177.305 177.305 177.201 0.104 RESID 109 (I): CA 64.605 64.605 64.322 0.284 RESID 109 (I): CB 37.411 37.411 37.305 0.106 RESID 109 (I): H 7.501 7.501 8.210 -0.709 RESID 110 (E): N 127.123 127.123 122.918 4.205 RESID 110 (E): HA 4.298 4.298 4.200 0.098 RESID 110 (E): C 177.391 177.391 177.073 0.318 RESID 110 (E): CA 62.331 62.331 60.492 1.839 RESID 110 (E): CB 27.848 27.848 28.383 -0.535 RESID 110 (E): H 8.867 8.867 8.261 0.606 RESID 111 (P): HA 4.616 4.616 4.348 0.268 RESID 111 (P): C 177.417 177.417 177.845 -0.428 RESID 111 (P): CA 65.235 65.235 64.808 0.427 RESID 111 (P): CB 31.035 31.035 31.196 -0.161 RESID 112 (R): N 114.612 114.612 116.530 -1.918 RESID 112 (R): HA 4.568 4.568 4.464 0.104 RESID 112 (R): C 175.792 175.792 176.600 -0.808 RESID 112 (R): CA 55.741 55.741 55.187 0.554 RESID 112 (R): CB 30.504 30.504 29.879 0.625 RESID 112 (R): H 6.542 6.542 7.508 -0.966 RESID 113 (G): N 106.474 106.474 105.916 0.558 RESID 113 (G): C 174.347 174.347 173.798 0.549 RESID 113 (G): CA 45.640 45.640 45.005 0.635 RESID 113 (G): H 7.845 7.845 8.166 -0.321 RESID 114 (A): N 122.280 122.280 124.115 -1.835 RESID 114 (A): HA 4.279 4.279 4.805 -0.526 RESID 114 (A): C 176.785 176.785 177.074 -0.289 RESID 114 (A): CA 53.391 53.391 52.407 0.984 RESID 114 (A): CB 19.612 19.612 19.605 0.007 RESID 114 (A): H 7.535 7.535 8.057 -0.522 RESID 115 (T): N 120.909 120.909 119.123 1.786 RESID 115 (T): HA 4.478 4.478 4.671 -0.194 RESID 115 (T): C 172.963 172.963 173.465 -0.502 RESID 115 (T): CA 62.825 62.825 61.853 0.972 RESID 115 (T): CB 69.501 69.501 69.856 -0.355 RESID 115 (T): H 7.902 7.902 8.755 -0.853 RESID 116 (I): N 129.162 129.162 127.805 1.357 RESID 116 (I): HA 5.297 5.297 5.026 0.271 RESID 116 (I): C 177.056 177.056 176.292 0.764 RESID 116 (I): CA 60.523 60.523 58.829 1.694 RESID 116 (I): CB 38.300 38.300 37.671 0.629 RESID 116 (I): H 8.784 8.784 8.785 -0.001 RESID 117 (V): N 122.981 122.981 120.256 2.725 RESID 117 (V): HA 4.594 4.594 4.498 0.096 RESID 117 (V): C 175.190 175.190 175.901 -0.711 RESID 117 (V): CA 58.929 58.929 59.624 -0.695 RESID 117 (V): CB 32.364 32.364 34.487 -2.123 RESID 117 (V): H 8.812 8.812 8.706 0.106 RESID 118 (G): N 108.558 108.558 107.800 0.758 RESID 118 (G): C 175.792 175.792 174.559 1.233 RESID 118 (G): CA 47.746 47.746 45.677 2.069 RESID 118 (G): H 9.297 9.297 8.954 0.343 RESID 119 (H): N 118.402 118.402 118.953 -0.551 RESID 119 (H): HA 4.772 4.772 4.815 -0.043 RESID 119 (H): C 175.866 175.866 175.393 0.473 RESID 119 (H): CA 55.602 55.602 57.073 -1.471 RESID 119 (H): CB 28.856 28.856 29.946 -1.090 RESID 119 (H): H 8.901 8.901 8.204 0.697 RESID 120 (W): N 124.300 124.300 127.510 -3.210 RESID 120 (W): HA 6.293 6.293 5.443 0.850 RESID 120 (W): C 173.113 173.113 173.757 -0.644 RESID 120 (W): CA 53.504 53.504 54.019 -0.515 RESID 120 (W): CB 35.286 35.286 32.442 2.844 RESID 120 (W): H 8.455 8.455 9.131 -0.676 RESID 121 (P): HA 4.597 4.597 3.914 0.683 RESID 121 (P): C 176.243 176.243 176.631 -0.388 RESID 121 (P): CA 63.450 63.450 62.939 0.511 RESID 121 (P): CB 32.097 32.097 31.868 0.229 RESID 122 (T): N 110.568 110.568 114.276 -3.708 RESID 122 (T): HA 4.232 4.232 3.850 0.382 RESID 122 (T): C 176.424 176.424 175.111 1.313 RESID 122 (T): CA 62.079 62.079 62.870 -0.791 RESID 122 (T): CB 68.758 68.758 68.893 -0.135 RESID 122 (T): H 7.560 7.560 8.126 -0.566 RESID 123 (A): N 126.038 126.038 123.433 2.605 RESID 123 (A): HA 4.269 4.269 3.896 0.373 RESID 123 (A): C 178.862 178.862 177.503 1.359 RESID 123 (A): CA 53.882 53.882 52.500 1.382 RESID 123 (A): CB 18.284 18.284 17.198 1.085 RESID 123 (A): H 7.144 7.144 8.000 -0.856 RESID 124 (G): N 111.468 111.468 106.527 4.941 RESID 124 (G): C 173.775 173.775 174.645 -0.870 RESID 124 (G): CA 45.381 45.381 44.889 0.492 RESID 124 (G): H 9.058 9.058 8.159 0.899 RESID 125 (Y): N 119.088 119.088 118.504 0.584 RESID 125 (Y): HA 4.942 4.942 3.941 1.001 RESID 125 (Y): C 175.581 175.581 174.140 1.441 RESID 125 (Y): CA 56.762 56.762 56.232 0.530 RESID 125 (Y): CB 40.550 40.550 39.049 1.501 RESID 125 (Y): H 8.008 8.008 7.979 0.029 RESID 126 (H): N 121.799 121.799 122.566 -0.767 RESID 126 (H): HA 5.013 5.013 4.221 0.792 RESID 126 (H): C 171.969 171.969 172.723 -0.754 RESID 126 (H): CA 54.147 54.147 54.983 -0.836 RESID 126 (H): CB 28.387 28.387 29.591 -1.204 RESID 126 (H): H 9.512 9.512 7.285 2.227 RESID 127 (F): N 117.258 117.258 118.815 -1.557 RESID 127 (F): HA 4.923 4.923 4.714 0.209 RESID 127 (F): C 172.722 172.722 176.559 -3.837 RESID 127 (F): CA 55.300 55.300 54.961 0.339 RESID 127 (F): CB 39.754 39.754 40.817 -1.063 RESID 127 (F): H 7.397 7.397 7.641 -0.244 RESID 128 (E): N 120.484 120.484 120.727 -0.243 RESID 128 (E): HA 4.363 4.363 4.160 0.203 RESID 128 (E): C 176.033 176.033 176.853 -0.820 RESID 128 (E): CA 57.068 57.068 58.142 -1.074 RESID 128 (E): CB 31.832 31.832 30.240 1.592 RESID 128 (E): H 8.492 8.492 8.687 -0.195 RESID 129 (A): N 123.500 123.500 119.433 4.067 RESID 129 (A): HA 4.698 4.698 4.744 -0.046 RESID 129 (A): C 174.016 174.016 175.125 -1.109 RESID 129 (A): CA 52.454 52.454 52.050 0.404 RESID 129 (A): CB 22.003 22.003 21.848 0.155 RESID 129 (A): H 9.155 9.155 8.214 0.941 RESID 130 (S): N 110.807 110.807 118.840 -8.033 RESID 130 (S): HA 4.942 4.942 5.285 -0.343 RESID 130 (S): C 176.665 176.665 174.909 1.756 RESID 130 (S): CA 57.471 57.471 57.614 -0.143 RESID 130 (S): CB 67.205 67.205 64.970 2.235 RESID 130 (S): H 8.101 8.101 8.943 -0.842 RESID 131 (K): N 129.963 129.963 125.101 4.862 RESID 131 (K): HA 4.449 4.449 4.552 -0.103 RESID 131 (K): C 176.533 176.533 177.704 -1.171 RESID 131 (K): CA 56.900 56.900 56.028 0.872 RESID 131 (K): CB 32.629 32.629 32.862 -0.233 RESID 131 (K): H 9.690 9.690 8.831 0.859 RESID 132 (G): N 107.870 107.870 107.668 0.202 RESID 132 (G): C 173.354 173.354 173.523 -0.169 RESID 132 (G): CA 45.646 45.646 44.905 0.741 RESID 132 (G): H 9.187 9.187 7.698 1.489 RESID 133 (L): N 119.088 119.088 119.676 -0.588 RESID 133 (L): HA 4.643 4.643 4.092 0.551 RESID 133 (L): C 177.748 177.748 176.431 1.317 RESID 133 (L): CA 55.476 55.476 55.846 -0.370 RESID 133 (L): CB 40.504 40.504 42.123 -1.619 RESID 133 (L): H 7.098 7.098 7.391 -0.293 RESID 134 (A): N 125.720 125.720 127.284 -1.564 RESID 134 (A): HA 4.237 4.237 4.535 -0.298 RESID 134 (A): C 176.695 176.695 176.935 -0.240 RESID 134 (A): CA 52.288 52.288 52.392 -0.104 RESID 134 (A): CB 19.612 19.612 21.220 -1.608 RESID 134 (A): H 9.154 9.154 8.919 0.235 RESID 135 (D): N 114.952 114.952 116.892 -1.940 RESID 135 (D): HA 4.529 4.529 4.797 -0.268 RESID 135 (D): C 175.130 175.130 175.315 -0.185 RESID 135 (D): CA 52.960 52.960 53.318 -0.358 RESID 135 (D): CB 40.528 40.528 43.607 -3.079 RESID 135 (D): H 8.299 8.299 7.960 0.339 RESID 136 (D): N 114.870 114.870 122.030 -7.160 RESID 136 (D): HA 4.335 4.335 4.369 -0.034 RESID 136 (D): C 176.303 176.303 177.066 -0.763 RESID 136 (D): CA 57.844 57.844 57.021 0.823 RESID 136 (D): CB 40.864 40.864 41.112 -0.248 RESID 136 (D): H 8.433 8.433 8.678 -0.245 RESID 137 (D): N 113.709 113.709 117.887 -4.178 RESID 137 (D): HA 4.831 4.831 4.643 0.188 RESID 137 (D): C 176.514 176.514 175.123 1.391 RESID 137 (D): CA 53.317 53.317 53.955 -0.638 RESID 137 (D): CB 42.458 42.458 42.211 0.247 RESID 137 (D): H 8.232 8.232 8.321 -0.089 RESID 138 (H): N 117.829 117.829 117.598 0.231 RESID 138 (H): HA 5.282 5.282 4.966 0.316 RESID 138 (H): C 175.130 175.130 173.786 1.344 RESID 138 (H): CA 56.599 56.599 55.429 1.170 RESID 138 (H): CB 32.000 32.000 32.510 -0.510 RESID 138 (H): H 7.764 7.764 7.680 0.084 RESID 139 (F): N 123.553 123.553 122.540 1.013 RESID 139 (F): HA 5.019 5.019 4.781 0.238 RESID 139 (F): C 177.477 177.477 177.250 0.227 RESID 139 (F): CA 58.559 58.559 58.761 -0.202 RESID 139 (F): CB 42.872 42.872 39.616 3.256 RESID 139 (F): H 9.955 9.955 9.495 0.460 RESID 140 (V): N 119.420 119.420 120.441 -1.021 RESID 140 (V): HA 3.678 3.678 4.274 -0.596 RESID 140 (V): C 173.023 173.023 175.468 -2.445 RESID 140 (V): CA 62.117 62.117 63.641 -1.524 RESID 140 (V): CB 32.536 32.536 32.676 -0.140 RESID 140 (V): H 9.178 9.178 8.907 0.271 RESID 141 (G): N 105.680 105.680 103.478 2.202 RESID 141 (G): C 171.284 171.284 172.481 -1.197 RESID 141 (G): CA 44.721 44.721 44.481 0.240 RESID 141 (G): H 6.837 6.837 7.494 -0.657 RESID 142 (L): N 118.516 118.516 121.965 -3.449 RESID 142 (L): HA 3.047 3.047 3.683 -0.636 RESID 142 (L): C 173.725 173.725 174.285 -0.560 RESID 142 (L): CA 55.704 55.704 53.711 1.993 RESID 142 (L): CB 38.739 38.739 39.449 -0.710 RESID 142 (L): H 7.423 7.423 7.704 -0.281 RESID 143 (A): N 128.382 128.382 130.367 -1.985 RESID 143 (A): HA 4.474 4.474 4.853 -0.379 RESID 143 (A): C 175.685 175.685 175.683 0.002 RESID 143 (A): CA 49.631 49.631 50.677 -1.046 RESID 143 (A): CB 19.847 19.847 19.627 0.220 RESID 143 (A): H 5.414 5.414 7.960 -2.546 RESID 144 (I): N 126.754 126.754 122.807 3.947 RESID 144 (I): HA 4.315 4.315 4.550 -0.235 RESID 144 (I): C 173.725 173.725 173.568 0.157 RESID 144 (I): CA 56.721 56.721 60.486 -3.765 RESID 144 (I): CB 37.630 37.630 41.254 -3.624 RESID 144 (I): H 8.849 8.849 8.289 0.560 RESID 145 (D): N 125.518 125.518 126.711 -1.193 RESID 145 (D): HA 5.796 5.796 4.803 0.993 RESID 145 (D): C 176.830 176.830 174.365 2.465 RESID 145 (D): CA 52.553 52.553 53.230 -0.677 RESID 145 (D): CB 43.502 43.502 43.944 -0.442 RESID 145 (D): H 8.088 8.088 8.602 -0.514 RESID 146 (E): N 125.475 125.475 120.690 4.785 RESID 146 (E): HA 4.663 4.663 4.427 0.236 RESID 146 (E): C 177.132 177.132 174.917 2.215 RESID 146 (E): CA 56.273 56.273 57.085 -0.812 RESID 146 (E): CB 32.250 32.250 32.412 -0.162 RESID 146 (E): H 8.390 8.390 8.325 0.065 RESID 147 (D): N 120.137 120.137 119.701 0.436 RESID 147 (D): HA 4.567 4.567 4.638 -0.071 RESID 147 (D): C 178.126 178.126 174.999 3.127 RESID 147 (D): CA 58.001 58.001 54.451 3.550 RESID 147 (D): CB 43.250 43.250 41.476 1.774 RESID 147 (D): H 8.599 8.599 7.696 0.903 RESID 148 (R): N 115.655 115.655 121.745 -6.090 RESID 148 (R): HA 4.698 4.698 3.787 0.911 RESID 148 (R): C 177.704 177.704 175.211 2.493 RESID 148 (R): CA 52.960 52.960 56.762 -3.802 RESID 148 (R): CB 30.814 30.814 27.496 3.318 RESID 148 (R): H 9.762 9.762 8.794 0.968 RESID 149 (Q): N 116.313 116.313 114.131 2.182 RESID 149 (Q): HA 5.299 5.299 3.934 1.365 RESID 149 (Q): C 175.142 175.142 173.928 1.214 RESID 149 (Q): CA 53.401 53.401 55.467 -2.066 RESID 149 (Q): CB 30.841 30.841 27.804 3.037 RESID 149 (Q): H 7.622 7.622 8.120 -0.498 RESID 150 (P): HA 4.681 4.681 4.507 0.174 RESID 150 (P): C 179.483 179.483 175.766 3.717 RESID 150 (P): CA 65.326 65.326 62.910 2.416 RESID 150 (P): CB 30.652 30.652 32.152 -1.500 RESID 151 (E): N 122.981 122.981 118.061 4.920 RESID 151 (E): HA 4.401 4.401 4.401 -0.000 RESID 151 (E): C 177.041 177.041 175.672 1.369 RESID 151 (E): CA 58.398 58.398 55.198 3.200 RESID 151 (E): CB 27.582 27.582 32.025 -4.443 RESID 151 (E): H 10.520 10.520 8.049 2.471 RESID 152 (L): N 120.119 120.119 117.165 2.954 RESID 152 (L): HA 4.691 4.691 4.014 0.677 RESID 152 (L): C 177.222 177.222 176.805 0.417 RESID 152 (L): CA 54.309 54.309 55.631 -1.322 RESID 152 (L): CB 41.935 41.935 40.015 1.920 RESID 152 (L): H 7.589 7.589 8.705 -1.116 RESID 153 (T): N 119.637 119.637 115.296 4.341 RESID 153 (T): HA 3.592 3.592 3.962 -0.370 RESID 153 (T): C 174.178 174.178 175.996 -1.818 RESID 153 (T): CA 67.960 67.960 66.212 1.748 RESID 153 (T): CB 69.023 69.023 68.743 0.280 RESID 153 (T): H 7.469 7.469 8.300 -0.831 RESID 154 (A): N 123.665 123.665 123.367 0.298 RESID 154 (A): HA 3.888 3.888 4.104 -0.216 RESID 154 (A): C 180.417 180.417 179.429 0.988 RESID 154 (A): CA 56.538 56.538 55.159 1.379 RESID 154 (A): CB 17.222 17.222 17.963 -0.741 RESID 154 (A): H 9.077 9.077 8.381 0.696 RESID 155 (E): N 119.661 119.661 118.408 1.253 RESID 155 (E): HA 4.252 4.252 4.104 0.148 RESID 155 (E): C 178.518 178.518 179.127 -0.609 RESID 155 (E): CA 58.818 58.818 59.210 -0.392 RESID 155 (E): CB 29.707 29.707 29.000 0.707 RESID 155 (E): H 8.647 8.647 8.711 -0.064 RESID 156 (R): N 120.739 120.739 120.111 0.628 RESID 156 (R): HA 4.218 4.218 4.252 -0.034 RESID 156 (R): C 177.252 177.252 179.009 -1.757 RESID 156 (R): CA 60.469 60.469 59.367 1.102 RESID 156 (R): CB 31.023 31.023 30.468 0.555 RESID 156 (R): H 8.129 8.129 7.913 0.216 RESID 157 (V): N 117.372 117.372 117.017 0.355 RESID 157 (V): HA 3.319 3.319 3.738 -0.419 RESID 157 (V): C 177.192 177.192 177.738 -0.546 RESID 157 (V): CA 67.400 67.400 66.238 1.162 RESID 157 (V): CB 31.832 31.832 31.326 0.506 RESID 157 (V): H 8.578 8.578 8.503 0.075 RESID 158 (E): N 118.631 118.631 121.927 -3.296 RESID 158 (E): HA 4.197 4.197 4.055 0.142 RESID 158 (E): C 179.995 179.995 179.045 0.950 RESID 158 (E): CA 59.738 59.738 59.911 -0.173 RESID 158 (E): CB 29.177 29.177 29.258 -0.081 RESID 158 (E): H 8.046 8.046 7.980 0.066 RESID 159 (K): N 118.860 118.860 119.669 -0.809 RESID 159 (K): HA 4.186 4.186 4.129 0.057 RESID 159 (K): C 179.844 179.844 179.476 0.368 RESID 159 (K): CA 59.995 59.995 59.473 0.522 RESID 159 (K): CB 33.692 33.692 32.655 1.037 RESID 159 (K): H 8.522 8.522 8.372 0.150 RESID 160 (W): N 125.100 125.100 121.410 3.690 RESID 160 (W): HA 4.370 4.370 4.888 -0.518 RESID 160 (W): C 178.006 178.006 178.237 -0.231 RESID 160 (W): CA 62.814 62.814 60.407 2.407 RESID 160 (W): CB 28.792 28.792 29.733 -0.941 RESID 160 (W): H 9.076 9.076 8.332 0.744 RESID 161 (V): N 118.402 118.402 119.019 -0.617 RESID 161 (V): HA 3.370 3.370 3.125 0.245 RESID 161 (V): C 179.392 179.392 178.480 0.912 RESID 161 (V): CA 67.004 67.004 66.400 0.604 RESID 161 (V): CB 30.350 30.350 31.079 -0.730 RESID 161 (V): H 9.024 9.024 8.399 0.625 RESID 162 (K): N 123.209 123.209 119.734 3.475 RESID 162 (K): HA 4.002 4.002 3.891 0.111 RESID 162 (K): C 178.759 178.759 178.731 0.028 RESID 162 (K): CA 60.372 60.372 59.863 0.509 RESID 162 (K): CB 32.364 32.364 32.009 0.355 RESID 162 (K): H 7.820 7.820 8.274 -0.454 RESID 163 (Q): N 121.722 121.722 118.061 3.661 RESID 163 (Q): HA 4.190 4.190 3.994 0.196 RESID 163 (Q): C 179.935 179.935 178.525 1.410 RESID 163 (Q): CA 59.726 59.726 58.885 0.841 RESID 163 (Q): CB 29.022 29.022 28.866 0.156 RESID 163 (Q): H 8.126 8.126 7.524 0.602 RESID 164 (I): N 114.390 114.390 116.531 -2.141 RESID 164 (I): HA 3.990 3.990 3.819 0.171 RESID 164 (I): C 178.156 178.156 177.815 0.341 RESID 164 (I): CA 65.176 65.176 63.937 1.239 RESID 164 (I): CB 37.678 37.678 37.350 0.328 RESID 164 (I): H 9.110 9.110 7.255 1.855 RESID 165 (S): N 119.660 119.660 116.647 3.013 RESID 165 (S): HA 3.976 3.976 4.038 -0.062 RESID 165 (S): C 176.438 176.438 176.547 -0.109 RESID 165 (S): CA 63.180 63.180 62.741 0.439 RESID 165 (S): CB 62.383 62.383 62.681 -0.298 RESID 165 (S): H 8.278 8.278 8.434 -0.157 RESID 166 (E): N 122.290 122.290 121.511 0.779 RESID 166 (E): HA 4.210 4.210 4.247 -0.037 RESID 166 (E): C 179.965 179.965 179.228 0.737 RESID 166 (E): CA 59.195 59.195 58.833 0.362 RESID 166 (E): CB 29.244 29.244 29.695 -0.451 RESID 166 (E): H 7.345 7.345 7.717 -0.372 RESID 167 (E): N 120.787 120.787 120.639 0.148 RESID 167 (E): HA 3.939 3.939 4.106 -0.167 RESID 167 (E): C 178.518 178.518 178.319 0.199 RESID 167 (E): CA 60.000 60.000 59.022 0.978 RESID 167 (E): CB 30.800 30.800 29.951 0.849 RESID 167 (E): H 8.413 8.413 8.078 0.335 RESID 168 (L): N 115.420 115.420 116.450 -1.030 RESID 168 (L): HA 4.137 4.137 4.396 -0.259 RESID 168 (L): C 175.896 175.896 175.447 0.449 RESID 168 (L): CA 54.780 54.780 54.223 0.557 RESID 168 (L): CB 43.300 43.300 41.692 1.608 RESID 168 (L): H 8.553 8.553 7.981 0.572 RESID 169 (H): N 113.347 113.347 111.403 1.944 RESID 169 (H): HA 4.351 4.351 4.266 0.085 RESID 169 (H): C 175.835 175.835 176.011 -0.176 RESID 169 (H): CA 56.273 56.273 56.771 -0.498 RESID 169 (H): CB 25.722 25.722 26.547 -0.824 RESID 169 (H): H 7.550 7.550 7.455 0.096 RESID 170 (L): N 117.250 117.250 118.821 -1.571 RESID 170 (L): HA 4.003 4.003 3.981 0.022 RESID 170 (L): C 178.096 178.096 178.048 0.048 RESID 170 (L): CA 57.968 57.968 56.644 1.325 RESID 170 (L): CB 41.858 41.858 40.801 1.057 RESID 170 (L): H 8.069 8.069 7.670 0.399 RESID 171 (D): N 117.300 117.300 120.415 -3.115 RESID 171 (D): HA 4.335 4.335 4.225 0.110 RESID 171 (D): C 177.915 177.915 177.884 0.031 RESID 171 (D): CA 56.690 56.690 57.863 -1.173 RESID 171 (D): CB 40.060 40.060 40.775 -0.715 RESID 171 (D): H 8.732 8.732 8.500 0.232 RESID 172 (E): N 119.203 119.203 116.365 2.838 RESID 172 (E): HA 4.227 4.227 4.237 -0.010 RESID 172 (E): C 178.277 178.277 177.295 0.982 RESID 172 (E): CA 58.132 58.132 57.502 0.630 RESID 172 (E): CB 30.000 30.000 29.776 0.224 RESID 172 (E): H 7.804 7.804 7.752 0.052 RESID 173 (I): N 119.519 119.519 117.347 2.172 RESID 173 (I): HA 4.053 4.053 4.127 -0.074 RESID 173 (I): C 178.006 178.006 177.894 0.112 RESID 173 (I): CA 63.600 63.600 63.368 0.232 RESID 173 (I): CB 39.000 39.000 39.389 -0.389 RESID 173 (I): H 7.787 7.787 7.639 0.148 RESID 174 (L): N 121.260 121.260 117.811 3.449 RESID 174 (L): HA 4.286 4.286 4.318 -0.032 RESID 174 (L): C 177.704 177.704 177.398 0.306 RESID 174 (L): CA 56.273 56.273 57.309 -1.036 RESID 174 (L): CB 42.459 42.459 42.492 -0.033 RESID 174 (L): H 8.241 8.241 8.465 -0.224 RESID 175 (N): N 118.280 118.280 117.711 0.569 RESID 175 (N): HA 4.829 4.829 4.826 0.003 RESID 175 (N): C 173.846 173.846 174.842 -0.996 RESID 175 (N): CA 53.222 53.222 51.698 1.524 RESID 175 (N): CB 39.271 39.271 39.315 -0.044 RESID 175 (N): H 7.883 7.883 8.064 -0.181 N HA C CA CB H RESID 3 (I): 0.870 -0.140 0.001 1.713 -0.139 -0.018 RESID 4 (T): -2.915 0.147 -1.009 0.181 -0.328 0.059 RESID 5 (G): 2.885 ----- -1.555 0.360 ----- -0.380 RESID 6 (I): -0.126 0.578 0.617 -1.491 -0.667 -0.133 RESID 7 (F): 0.863 -0.171 -0.565 -0.377 -0.193 0.013 RESID 8 (F): -0.085 0.225 -2.666 -0.576 0.527 -0.405 RESID 9 (G): 2.255 ----- 0.069 0.293 ----- -1.152 RESID 10 (S): 1.661 0.085 0.678 0.103 -0.311 0.363 RESID 11 (D): -18.047 0.356 2.078 0.075 -1.162 2.380 RESID 12 (T): -2.070 0.484 -1.195 -2.943 -0.484 0.951 RESID 13 (G): 1.748 ----- 1.833 1.533 ----- -0.404 RESID 14 (N): 9.142 0.105 2.086 1.035 -1.841 2.504 RESID 15 (T): 5.819 0.200 0.611 1.262 -0.472 3.379 RESID 16 (E): -1.484 -0.460 -1.396 -0.182 -0.880 -1.445 RESID 17 (N): -0.042 -0.141 0.518 0.382 -0.501 0.125 RESID 18 (I): -0.827 -0.048 -0.092 -1.123 -2.052 0.170 RESID 19 (A): 0.809 -0.224 -0.706 0.111 0.689 -0.128 RESID 20 (K): -2.447 -0.108 0.478 0.320 -0.199 -0.162 RESID 21 (M): 4.965 -0.056 1.059 -0.035 1.712 0.114 RESID 22 (I): 1.296 -0.492 -0.629 0.228 0.132 -0.001 RESID 23 (Q): -0.390 -0.354 -1.082 0.156 -0.638 -0.434 RESID 24 (K): -0.338 -0.065 -0.838 0.703 0.295 0.005 RESID 25 (Q): 0.474 -0.092 0.552 -0.160 -0.159 -0.228 RESID 26 (L): 3.045 -0.190 0.118 1.768 0.766 0.246 RESID 27 (G): 2.262 ----- 0.328 -0.390 ----- 0.166 RESID 28 (K): 2.881 0.049 -0.147 0.933 -0.381 0.247 RESID 29 (D): 0.711 -0.004 -1.324 -0.365 -0.767 0.734 RESID 30 (V): 1.452 -0.052 -0.220 0.710 -0.286 -0.121 RESID 31 (A): 2.774 0.370 0.421 -0.393 0.929 -0.180 RESID 32 (D): 0.212 -0.085 0.501 0.604 -1.246 -0.336 RESID 33 (V): -1.248 0.017 -0.720 -0.101 -0.129 0.374 RESID 34 (H): 1.776 -0.293 -1.282 -0.865 0.072 0.056 RESID 35 (D): 2.001 -0.522 3.201 -1.770 -0.075 0.006 RESID 36 (I): -20.172 0.209 0.093 -2.446 2.095 1.523 RESID 37 (A): 4.167 0.097 -0.082 -0.110 0.383 0.485 RESID 38 (K): -2.757 0.424 -0.900 -3.278 0.626 0.038 RESID 39 (S): -0.133 0.615 -2.321 -0.635 1.434 -0.439 RESID 40 (S): 3.085 0.123 -0.542 -1.071 2.001 1.114 RESID 41 (K): -0.404 -0.197 -0.634 0.890 1.138 0.279 RESID 42 (E): 0.268 -0.165 0.881 2.037 -0.599 0.315 RESID 43 (D): -0.687 0.010 0.061 1.026 -0.150 -0.059 RESID 44 (L): -0.155 -0.191 -0.185 2.102 0.533 -0.599 RESID 45 (E): -4.744 -0.282 -1.277 -0.076 1.118 -0.068 RESID 46 (A): -2.737 0.029 -0.981 -0.146 0.331 -0.401 RESID 47 (Y): -0.376 0.158 0.154 -1.222 1.446 -0.223 RESID 48 (D): 0.446 0.053 -0.473 0.095 -0.870 0.899 RESID 49 (I): -0.700 0.227 0.532 -0.006 0.126 -0.306 RESID 50 (L): 0.836 0.092 -0.736 -0.463 3.250 -0.122 RESID 51 (L): -1.688 0.650 0.490 -0.973 -0.529 -0.065 RESID 52 (L): -2.274 0.172 -1.962 -0.463 -1.891 -0.085 RESID 53 (G): -1.331 ----- 2.963 -0.133 ----- 0.016 RESID 54 (I): 1.924 0.613 ----- -0.854 1.295 0.668 RESID 55 (P): ----- 0.401 -1.864 -0.317 0.031 ----- RESID 56 (T): -3.405 -0.326 -2.330 -0.073 -0.950 -1.096 RESID 57 (W): 5.800 -1.921 -2.565 -0.053 1.926 -0.067 RESID 58 (Y): -5.798 0.446 -1.584 0.227 -0.598 -2.247 RESID 59 (Y): -5.540 0.045 0.625 1.573 -1.206 -0.263 RESID 60 (G): 0.638 ----- 0.215 0.910 ----- 0.125 RESID 61 (E): 0.461 -0.240 0.096 1.131 -1.395 0.168 RESID 62 (A): -2.770 -0.275 -0.546 0.023 1.331 0.172 RESID 63 (Q): -0.315 -0.213 -0.278 2.458 ----- -2.265 RESID 64 (C): 2.404 0.085 -0.820 -0.349 0.349 0.316 RESID 65 (D): -0.616 0.143 2.585 1.918 2.381 -1.489 RESID 66 (W): 2.843 -0.182 -0.624 1.263 0.131 0.057 RESID 67 (D): -0.070 -0.046 1.763 0.523 1.789 0.134 RESID 68 (D): -2.166 -0.095 -0.168 0.194 -0.232 0.096 RESID 69 (F): 2.766 -0.089 0.875 -0.362 1.147 0.130 RESID 70 (F): 2.298 0.619 -0.312 -2.187 -0.737 0.065 RESID 71 (P): ----- 0.053 1.499 1.311 -0.179 ----- RESID 72 (T): 0.507 -0.180 -0.217 0.816 -1.293 -0.078 RESID 73 (L): 1.619 -0.135 0.732 0.164 1.550 -0.078 RESID 74 (E): -2.727 -0.411 -0.325 -0.262 0.595 0.174 RESID 75 (E): -1.582 0.025 0.100 -0.468 -0.120 -0.272 RESID 76 (I): 1.306 -0.071 -0.427 -0.971 0.598 -0.155 RESID 77 (D): 0.499 0.148 1.647 -0.737 -1.431 -0.182 RESID 78 (F): 1.749 -0.483 -0.155 1.852 -0.267 -0.113 RESID 79 (N): 1.006 0.010 0.206 1.129 0.561 0.244 RESID 80 (G): 0.661 ----- -0.278 0.195 ----- 0.076 RESID 81 (K): -1.624 0.643 0.188 -0.824 0.127 0.401 RESID 82 (L): 3.756 0.144 -0.673 -0.436 1.101 -0.477 RESID 83 (V): 0.043 0.505 -0.965 -1.203 1.230 -0.070 RESID 84 (A): -1.491 -0.105 -0.587 0.961 1.048 -0.077 RESID 85 (L): 3.668 0.077 -1.635 -0.132 0.897 2.273 RESID 86 (F): -1.858 0.163 0.017 -0.731 1.239 0.102 RESID 87 (G): -1.095 ----- -2.060 0.351 ----- -0.363 RESID 88 (C): -4.764 0.485 -0.340 -0.748 1.596 -3.054 RESID 89 (G): 1.904 ----- 1.781 1.593 ----- 0.066 RESID 90 (D): 3.805 0.843 1.025 -0.963 0.097 0.307 RESID 91 (Q): 0.816 -0.507 -1.281 1.394 0.420 0.573 RESID 92 (E): -0.819 0.230 -0.192 0.055 0.173 0.378 RESID 93 (D): 1.628 -0.324 -1.013 0.408 -2.445 -1.075 RESID 94 (Y): -2.508 -0.102 -0.882 -0.592 -0.939 -1.707 RESID 95 (A): -1.066 0.066 1.288 1.068 1.770 -1.249 RESID 96 (E): -1.110 -0.175 -1.439 0.548 -0.283 0.719 RESID 97 (Y): 5.047 0.537 5.000 0.266 2.132 0.019 RESID 98 (F): 0.889 0.511 -1.209 0.413 -1.446 -0.112 RESID 99 (C): -1.553 0.082 0.163 4.302 -0.833 0.072 RESID 100 (D): -5.286 -0.383 1.530 0.934 0.878 -0.646 RESID 101 (A): -3.150 -0.021 -0.595 -0.340 0.175 0.954 RESID 102 (L): -4.698 -0.231 0.476 -0.293 1.317 -0.311 RESID 103 (G): -1.380 ----- -0.713 -0.879 ----- -0.453 RESID 104 (T): -0.082 -0.164 -0.187 -0.990 -0.503 -0.562 RESID 105 (I): -2.567 0.054 0.107 0.892 0.386 -0.127 RESID 106 (R): 5.927 -0.231 -1.391 0.541 -2.206 -0.935 RESID 107 (D): -0.836 -0.100 -0.457 -0.366 -1.101 0.264 RESID 108 (I): -0.385 -0.077 0.747 0.444 0.514 -0.354 RESID 109 (I): -6.175 0.208 0.104 0.284 0.106 -0.709 RESID 110 (E): 4.205 0.098 0.318 1.839 -0.535 0.606 RESID 111 (P): ----- 0.268 -0.428 0.427 -0.161 ----- RESID 112 (R): -1.918 0.104 -0.808 0.554 0.625 -0.966 RESID 113 (G): 0.558 ----- 0.549 0.635 ----- -0.321 RESID 114 (A): -1.835 -0.526 -0.289 0.984 0.007 -0.522 RESID 115 (T): 1.786 -0.194 -0.502 0.972 -0.355 -0.853 RESID 116 (I): 1.357 0.271 0.764 1.694 0.629 -0.001 RESID 117 (V): 2.725 0.096 -0.711 -0.695 -2.123 0.106 RESID 118 (G): 0.758 ----- 1.233 2.069 ----- 0.343 RESID 119 (H): -0.551 -0.043 0.473 -1.471 -1.090 0.697 RESID 120 (W): -3.210 0.850 -0.644 -0.515 2.844 -0.676 RESID 121 (P): ----- 0.683 -0.388 0.511 0.229 ----- RESID 122 (T): -3.708 0.382 1.313 -0.791 -0.135 -0.566 RESID 123 (A): 2.605 0.373 1.359 1.382 1.085 -0.856 RESID 124 (G): 4.941 ----- -0.870 0.492 ----- 0.899 RESID 125 (Y): 0.584 1.001 1.441 0.530 1.501 0.029 RESID 126 (H): -0.767 0.792 -0.754 -0.836 -1.204 2.227 RESID 127 (F): -1.557 0.209 -3.837 0.339 -1.063 -0.244 RESID 128 (E): -0.243 0.203 -0.820 -1.074 1.592 -0.195 RESID 129 (A): 4.067 -0.046 -1.109 0.404 0.155 0.941 RESID 130 (S): -8.033 -0.343 1.756 -0.143 2.235 -0.842 RESID 131 (K): 4.862 -0.103 -1.171 0.872 -0.233 0.859 RESID 132 (G): 0.202 ----- -0.169 0.741 ----- 1.489 RESID 133 (L): -0.588 0.551 1.317 -0.370 -1.619 -0.293 RESID 134 (A): -1.564 -0.298 -0.240 -0.104 -1.608 0.235 RESID 135 (D): -1.940 -0.268 -0.185 -0.358 -3.079 0.339 RESID 136 (D): -7.160 -0.034 -0.763 0.823 -0.248 -0.245 RESID 137 (D): -4.178 0.188 1.391 -0.638 0.247 -0.089 RESID 138 (H): 0.231 0.316 1.344 1.170 -0.510 0.084 RESID 139 (F): 1.013 0.238 0.227 -0.202 3.256 0.460 RESID 140 (V): -1.021 -0.596 -2.445 -1.524 -0.140 0.271 RESID 141 (G): 2.202 ----- -1.197 0.240 ----- -0.657 RESID 142 (L): -3.449 -0.636 -0.560 1.993 -0.710 -0.281 RESID 143 (A): -1.985 -0.379 0.002 -1.046 0.220 -2.546 RESID 144 (I): 3.947 -0.235 0.157 -3.765 -3.624 0.560 RESID 145 (D): -1.193 0.993 2.465 -0.677 -0.442 -0.514 RESID 146 (E): 4.785 0.236 2.215 -0.812 -0.162 0.065 RESID 147 (D): 0.436 -0.071 3.127 3.550 1.774 0.903 RESID 148 (R): -6.090 0.911 2.493 -3.802 3.318 0.968 RESID 149 (Q): 2.182 1.365 1.214 -2.066 3.037 -0.498 RESID 150 (P): ----- 0.174 3.717 2.416 -1.500 ----- RESID 151 (E): 4.920 -0.000 1.369 3.200 -4.443 2.471 RESID 152 (L): 2.954 0.677 0.417 -1.322 1.920 -1.116 RESID 153 (T): 4.341 -0.370 -1.818 1.748 0.280 -0.831 RESID 154 (A): 0.298 -0.216 0.988 1.379 -0.741 0.696 RESID 155 (E): 1.253 0.148 -0.609 -0.392 0.707 -0.064 RESID 156 (R): 0.628 -0.034 -1.757 1.102 0.555 0.216 RESID 157 (V): 0.355 -0.419 -0.546 1.162 0.506 0.075 RESID 158 (E): -3.296 0.142 0.950 -0.173 -0.081 0.066 RESID 159 (K): -0.809 0.057 0.368 0.522 1.037 0.150 RESID 160 (W): 3.690 -0.518 -0.231 2.407 -0.941 0.744 RESID 161 (V): -0.617 0.245 0.912 0.604 -0.730 0.625 RESID 162 (K): 3.475 0.111 0.028 0.509 0.355 -0.454 RESID 163 (Q): 3.661 0.196 1.410 0.841 0.156 0.602 RESID 164 (I): -2.141 0.171 0.341 1.239 0.328 1.855 RESID 165 (S): 3.013 -0.062 -0.109 0.439 -0.298 -0.157 RESID 166 (E): 0.779 -0.037 0.737 0.362 -0.451 -0.372 RESID 167 (E): 0.148 -0.167 0.199 0.978 0.849 0.335 RESID 168 (L): -1.030 -0.259 0.449 0.557 1.608 0.572 RESID 169 (H): 1.944 0.085 -0.176 -0.498 -0.824 0.096 RESID 170 (L): -1.571 0.022 0.048 1.325 1.057 0.399 RESID 171 (D): -3.115 0.110 0.031 -1.173 -0.715 0.232 RESID 172 (E): 2.838 -0.010 0.982 0.630 0.224 0.052 RESID 173 (I): 2.172 -0.074 0.112 0.232 -0.389 0.148 RESID 174 (L): 3.449 -0.032 0.306 -1.036 -0.033 -0.224 RESID 175 (N): 0.569 0.003 -0.996 1.524 -0.044 -0.181 DATA CS_STAT_INFO N RMS: 3.464 ppm Count: 168 Average Difference: 0.015 +/- 3.474 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 189 Average Difference: -0.055 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.265 ppm Count: 173 Average Difference: -0.004 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 174 Average Difference: -0.187 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 158 Average Difference: -0.096 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.827 ppm Count: 168 Average Difference: -0.021 +/- 0.829 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.834 -0.582 RESID 2 (A): C 174.479 174.479 178.095 -3.616 RESID 2 (A): CA 53.468 53.468 51.572 1.896 RESID 2 (A): CB 19.167 19.167 20.228 -1.061 RESID 3 (I): N 116.571 116.571 114.332 2.239 RESID 3 (I): HA 4.545 4.545 4.343 0.202 RESID 3 (I): C 175.806 175.806 175.828 -0.022 RESID 3 (I): CA 63.195 63.195 62.319 0.876 RESID 3 (I): CB 39.410 39.410 38.597 0.813 RESID 3 (I): H 8.456 8.456 8.089 0.367 RESID 4 (T): N 115.734 115.734 117.945 -2.211 RESID 4 (T): HA 5.124 5.124 5.117 0.007 RESID 4 (T): C 172.410 172.410 173.696 -1.286 RESID 4 (T): CA 61.724 61.724 61.326 0.398 RESID 4 (T): CB 70.059 70.059 70.492 -0.433 RESID 4 (T): H 8.244 8.244 8.108 0.136 RESID 5 (G): N 116.016 116.016 112.584 3.432 RESID 5 (G): C 171.077 171.077 172.363 -1.286 RESID 5 (G): CA 43.509 43.509 43.134 0.375 RESID 5 (G): H 8.554 8.554 8.885 -0.331 RESID 6 (I): N 126.504 126.504 126.614 -0.110 RESID 6 (I): HA 5.451 5.451 4.924 0.527 RESID 6 (I): C 175.245 175.245 174.550 0.695 RESID 6 (I): CA 59.918 59.918 61.036 -1.118 RESID 6 (I): CB 38.208 38.208 38.971 -0.763 RESID 6 (I): H 8.719 8.719 9.034 -0.315 RESID 7 (F): N 127.559 127.559 127.377 0.182 RESID 7 (F): HA 5.613 5.613 5.645 -0.032 RESID 7 (F): C 174.634 174.634 174.933 -0.299 RESID 7 (F): CA 55.663 55.663 56.105 -0.442 RESID 7 (F): CB 41.688 41.688 41.654 0.034 RESID 7 (F): H 9.609 9.609 9.433 0.176 RESID 8 (F): N 120.006 120.006 121.222 -1.216 RESID 8 (F): HA 6.224 6.224 5.392 0.832 RESID 8 (F): C 171.212 171.212 174.331 -3.119 RESID 8 (F): CA 54.679 54.679 54.959 -0.280 RESID 8 (F): CB 43.521 43.521 41.586 1.935 RESID 8 (F): H 8.545 8.545 8.925 -0.380 RESID 9 (G): N 109.650 109.650 110.677 -1.027 RESID 9 (G): C 172.512 172.512 172.637 -0.125 RESID 9 (G): CA 44.318 44.318 43.777 0.541 RESID 9 (G): H 7.701 7.701 8.026 -0.325 RESID 10 (S): N 115.953 115.953 115.888 0.065 RESID 10 (S): HA 5.001 5.001 4.738 0.263 RESID 10 (S): C 173.439 173.439 173.214 0.225 RESID 10 (S): CA 58.308 58.308 58.046 0.262 RESID 10 (S): CB 66.423 66.423 66.827 -0.404 RESID 10 (S): H 8.634 8.634 8.017 0.617 RESID 11 (D): N 104.000 104.000 121.070 -17.070 RESID 11 (D): HA 4.974 4.974 4.509 0.465 RESID 11 (D): C 179.108 179.108 177.175 1.933 RESID 11 (D): CA 55.549 55.549 55.676 -0.127 RESID 11 (D): CB 40.100 40.100 41.171 -1.071 RESID 11 (D): H 11.201 11.201 8.834 2.367 RESID 12 (T): N 112.000 112.000 113.763 -1.763 RESID 12 (T): HA 4.804 4.804 4.329 0.475 RESID 12 (T): C 175.080 175.080 176.002 -0.922 RESID 12 (T): CA 60.237 60.237 62.743 -2.506 RESID 12 (T): CB 68.567 68.567 69.003 -0.436 RESID 12 (T): H 9.311 9.311 8.173 1.138 RESID 13 (G): N 112.221 112.221 109.571 2.650 RESID 13 (G): C 176.690 176.690 175.038 1.652 RESID 13 (G): CA 46.300 46.300 44.862 1.438 RESID 13 (G): H 8.000 8.000 8.385 -0.385 RESID 14 (N): N 128.520 128.520 118.749 9.771 RESID 14 (N): HA 4.626 4.626 4.538 0.088 RESID 14 (N): C 178.888 178.888 176.976 1.912 RESID 14 (N): CA 57.064 57.064 55.296 1.768 RESID 14 (N): CB 36.834 36.834 38.556 -1.722 RESID 14 (N): H 11.112 11.112 8.525 2.587 RESID 15 (T): N 122.550 122.550 116.331 6.219 RESID 15 (T): HA 4.369 4.369 4.071 0.298 RESID 15 (T): C 176.786 176.786 175.635 1.151 RESID 15 (T): CA 67.325 67.325 65.722 1.603 RESID 15 (T): CB 67.961 67.961 68.153 -0.192 RESID 15 (T): H 11.327 11.327 7.781 3.546 RESID 16 (E): N 120.578 120.578 122.307 -1.729 RESID 16 (E): HA 2.287 2.287 2.660 -0.373 RESID 16 (E): C 176.642 176.642 177.860 -1.218 RESID 16 (E): CA 59.069 59.069 59.571 -0.502 RESID 16 (E): CB 28.377 28.377 29.024 -0.647 RESID 16 (E): H 6.590 6.590 7.828 -1.238 RESID 17 (N): N 118.000 118.000 118.086 -0.086 RESID 17 (N): HA 4.310 4.310 4.427 -0.117 RESID 17 (N): C 178.255 178.255 177.672 0.583 RESID 17 (N): CA 56.301 56.301 55.834 0.467 RESID 17 (N): CB 37.638 37.638 37.983 -0.345 RESID 17 (N): H 7.705 7.705 7.615 0.090 RESID 18 (I): N 119.430 119.430 120.256 -0.826 RESID 18 (I): HA 3.652 3.652 3.580 0.072 RESID 18 (I): C 177.564 177.564 177.809 -0.245 RESID 18 (I): CA 62.500 62.500 63.646 -1.146 RESID 18 (I): CB 34.551 34.551 36.517 -1.966 RESID 18 (I): H 8.141 8.141 7.254 0.887 RESID 19 (A): N 123.208 123.208 122.279 0.929 RESID 19 (A): HA 3.669 3.669 3.878 -0.209 RESID 19 (A): C 178.888 178.888 179.588 -0.700 RESID 19 (A): CA 55.655 55.655 55.468 0.187 RESID 19 (A): CB 18.815 18.815 17.980 0.836 RESID 19 (A): H 8.304 8.304 8.454 -0.150 RESID 20 (K): N 116.460 116.460 118.917 -2.457 RESID 20 (K): HA 3.816 3.816 3.982 -0.166 RESID 20 (K): C 179.666 179.666 179.071 0.595 RESID 20 (K): CA 59.822 59.822 59.402 0.420 RESID 20 (K): CB 32.098 32.098 32.340 -0.242 RESID 20 (K): H 7.722 7.722 8.013 -0.291 RESID 21 (M): N 123.880 123.880 118.875 5.005 RESID 21 (M): HA 3.946 3.946 4.069 -0.123 RESID 21 (M): C 179.435 179.435 178.781 0.654 RESID 21 (M): CA 59.662 59.662 59.133 0.529 RESID 21 (M): CB 34.262 34.262 32.584 1.679 RESID 21 (M): H 8.336 8.336 8.129 0.207 RESID 22 (I): N 122.065 122.065 120.947 1.118 RESID 22 (I): HA 3.245 3.245 3.501 -0.256 RESID 22 (I): C 177.592 177.592 177.664 -0.072 RESID 22 (I): CA 65.724 65.724 65.705 0.019 RESID 22 (I): CB 37.677 37.677 37.595 0.082 RESID 22 (I): H 8.500 8.500 8.243 0.257 RESID 23 (Q): N 119.264 119.264 119.679 -0.415 RESID 23 (Q): HA 3.444 3.444 3.853 -0.409 RESID 23 (Q): C 177.017 177.017 178.128 -1.111 RESID 23 (Q): CA 59.691 59.691 59.321 0.370 RESID 23 (Q): CB 27.848 27.848 28.696 -0.848 RESID 23 (Q): H 7.985 7.985 8.398 -0.413 RESID 24 (K): N 118.970 118.970 118.865 0.105 RESID 24 (K): HA 3.920 3.920 3.995 -0.075 RESID 24 (K): C 178.427 178.427 178.983 -0.556 RESID 24 (K): CA 59.160 59.160 58.622 0.538 RESID 24 (K): CB 32.364 32.364 32.077 0.287 RESID 24 (K): H 7.942 7.942 8.292 -0.350 RESID 25 (Q): N 118.400 118.400 117.351 1.049 RESID 25 (Q): HA 4.003 4.003 4.089 -0.086 RESID 25 (Q): C 178.226 178.226 177.647 0.579 RESID 25 (Q): CA 58.083 58.083 57.990 0.093 RESID 25 (Q): CB 28.910 28.910 29.062 -0.152 RESID 25 (Q): H 7.636 7.636 7.560 0.076 RESID 26 (L): N 119.080 119.080 117.013 2.067 RESID 26 (L): HA 4.019 4.019 4.144 -0.125 RESID 26 (L): C 177.247 177.247 176.577 0.670 RESID 26 (L): CA 57.069 57.069 55.992 1.077 RESID 26 (L): CB 43.149 43.149 43.038 0.111 RESID 26 (L): H 8.098 8.098 7.776 0.322 RESID 27 (G): N 107.750 107.750 104.569 3.181 RESID 27 (G): C 175.231 175.231 174.730 0.501 RESID 27 (G): CA 44.060 44.060 44.707 -0.647 RESID 27 (G): H 8.050 8.050 7.871 0.179 RESID 28 (K): N 125.187 125.187 123.292 1.895 RESID 28 (K): HA 4.223 4.223 4.203 0.020 RESID 28 (K): C 176.372 176.372 177.054 -0.682 RESID 28 (K): CA 58.929 58.929 58.165 0.764 RESID 28 (K): CB 32.098 32.098 32.284 -0.186 RESID 28 (K): H 8.786 8.786 8.575 0.211 RESID 29 (D): N 115.960 115.960 116.469 -0.509 RESID 29 (D): HA 4.575 4.575 4.551 0.024 RESID 29 (D): C 176.437 176.437 177.675 -1.238 RESID 29 (D): CA 55.210 55.210 56.345 -1.135 RESID 29 (D): CB 39.802 39.802 40.718 -0.916 RESID 29 (D): H 8.919 8.919 8.414 0.505 RESID 30 (V): N 120.609 120.609 117.834 2.775 RESID 30 (V): HA 4.056 4.056 4.027 0.029 RESID 30 (V): C 174.656 174.656 175.129 -0.473 RESID 30 (V): CA 63.720 63.720 63.272 0.448 RESID 30 (V): CB 32.838 32.838 32.418 0.420 RESID 30 (V): H 7.573 7.573 7.515 0.058 RESID 31 (A): N 123.100 123.100 119.776 3.324 RESID 31 (A): HA 5.531 5.531 5.203 0.328 RESID 31 (A): C 175.174 175.174 174.797 0.377 RESID 31 (A): CA 50.162 50.162 50.620 -0.458 RESID 31 (A): CB 23.331 23.331 22.739 0.592 RESID 31 (A): H 7.951 7.951 8.157 -0.206 RESID 32 (D): N 121.576 121.576 120.096 1.480 RESID 32 (D): HA 4.869 4.869 5.049 -0.180 RESID 32 (D): C 174.771 174.771 174.266 0.505 RESID 32 (D): CA 52.412 52.412 51.807 0.605 RESID 32 (D): CB 43.787 43.787 45.368 -1.581 RESID 32 (D): H 8.175 8.175 8.654 -0.479 RESID 33 (V): N 120.428 120.428 121.857 -1.429 RESID 33 (V): HA 4.657 4.657 4.791 -0.134 RESID 33 (V): C 174.252 174.252 174.698 -0.446 RESID 33 (V): CA 61.303 61.303 61.476 -0.173 RESID 33 (V): CB 33.876 33.876 33.943 -0.067 RESID 33 (V): H 8.397 8.397 8.147 0.250 RESID 34 (H): N 125.285 125.285 124.868 0.417 RESID 34 (H): HA 4.553 4.553 4.995 -0.442 RESID 34 (H): C 171.920 171.920 172.532 -0.612 RESID 34 (H): CA 53.571 53.571 54.720 -1.149 RESID 34 (H): CB 33.420 33.420 34.159 -0.739 RESID 34 (H): H 8.945 8.945 9.224 -0.279 RESID 35 (D): N 124.120 124.120 119.178 4.942 RESID 35 (D): HA 3.297 3.297 4.841 -1.544 RESID 35 (D): C 179.780 179.780 176.684 3.096 RESID 35 (D): CA 51.756 51.756 52.373 -0.617 RESID 35 (D): CB 41.396 41.396 42.799 -1.403 RESID 35 (D): H 8.589 8.589 8.672 -0.083 RESID 36 (I): N 106.681 106.681 126.841 -20.160 RESID 36 (I): HA 3.554 3.554 3.524 0.030 RESID 36 (I): C 175.404 175.404 177.004 -1.600 RESID 36 (I): CA 59.350 59.350 62.371 -3.022 RESID 36 (I): CB 39.271 39.271 37.044 2.227 RESID 36 (I): H 9.705 9.705 8.801 0.904 RESID 37 (A): N 123.095 123.095 123.080 0.015 RESID 37 (A): HA 4.089 4.089 4.015 0.074 RESID 37 (A): C 178.140 178.140 178.173 -0.033 RESID 37 (A): CA 53.616 53.616 54.605 -0.988 RESID 37 (A): CB 19.346 19.346 18.652 0.694 RESID 37 (A): H 8.261 8.261 8.035 0.226 RESID 38 (K): N 115.312 115.312 115.690 -0.378 RESID 38 (K): HA 4.611 4.611 4.355 0.256 RESID 38 (K): C 176.498 176.498 176.851 -0.353 RESID 38 (K): CA 54.147 54.147 55.922 -1.775 RESID 38 (K): CB 33.426 33.426 33.147 0.279 RESID 38 (K): H 7.437 7.437 7.656 -0.219 RESID 39 (S): N 115.623 115.623 118.126 -2.503 RESID 39 (S): HA 5.019 5.019 4.565 0.454 RESID 39 (S): C 171.402 171.402 173.719 -2.317 RESID 39 (S): CA 58.929 58.929 59.621 -0.692 RESID 39 (S): CB 65.538 65.538 63.900 1.638 RESID 39 (S): H 7.051 7.051 7.568 -0.517 RESID 40 (S): N 118.860 118.860 116.436 2.424 RESID 40 (S): HA 5.025 5.025 4.840 0.185 RESID 40 (S): C 174.741 174.741 175.366 -0.625 RESID 40 (S): CA 56.003 56.003 57.128 -1.125 RESID 40 (S): CB 67.416 67.416 65.244 2.172 RESID 40 (S): H 9.377 9.377 8.327 1.050 RESID 41 (K): N 122.504 122.504 122.837 -0.333 RESID 41 (K): HA 3.738 3.738 3.917 -0.179 RESID 41 (K): C 177.391 177.391 178.027 -0.636 RESID 41 (K): CA 60.973 60.973 59.957 1.016 RESID 41 (K): CB 33.307 33.307 32.158 1.149 RESID 41 (K): H 9.098 9.098 8.822 0.276 RESID 42 (E): N 115.836 115.836 115.802 0.034 RESID 42 (E): HA 4.128 4.128 4.130 -0.002 RESID 42 (E): C 178.773 178.773 177.858 0.915 RESID 42 (E): CA 59.992 59.992 58.007 1.985 RESID 42 (E): CB 28.644 28.644 29.249 -0.605 RESID 42 (E): H 8.839 8.839 8.557 0.282 RESID 43 (D): N 119.589 119.589 120.215 -0.626 RESID 43 (D): HA 4.486 4.486 4.439 0.047 RESID 43 (D): C 177.564 177.564 177.545 0.019 RESID 43 (D): CA 57.601 57.601 56.735 0.866 RESID 43 (D): CB 40.806 40.806 40.855 -0.049 RESID 43 (D): H 7.794 7.794 7.843 -0.049 RESID 44 (L): N 118.745 118.745 118.427 0.318 RESID 44 (L): HA 3.971 3.971 4.246 -0.275 RESID 44 (L): C 178.600 178.600 179.139 -0.539 RESID 44 (L): CA 59.882 59.882 57.329 2.553 RESID 44 (L): CB 42.724 42.724 41.836 0.888 RESID 44 (L): H 6.854 6.854 7.491 -0.637 RESID 45 (E): N 114.280 114.280 118.790 -4.510 RESID 45 (E): HA 3.627 3.627 4.065 -0.438 RESID 45 (E): C 176.988 176.988 178.628 -1.640 RESID 45 (E): CA 58.676 58.676 58.803 -0.127 RESID 45 (E): CB 30.238 30.238 29.224 1.014 RESID 45 (E): H 7.571 7.571 7.610 -0.039 RESID 46 (A): N 118.860 118.860 121.504 -2.644 RESID 46 (A): HA 4.038 4.038 4.056 -0.018 RESID 46 (A): C 176.901 176.901 177.905 -1.004 RESID 46 (A): CA 53.319 53.319 53.374 -0.055 RESID 46 (A): CB 19.081 19.081 18.796 0.285 RESID 46 (A): H 7.026 7.026 7.514 -0.488 RESID 47 (Y): N 115.674 115.674 116.274 -0.600 RESID 47 (Y): HA 4.731 4.731 4.479 0.252 RESID 47 (Y): C 175.807 175.807 175.632 0.175 RESID 47 (Y): CA 57.607 57.607 59.589 -1.982 RESID 47 (Y): CB 41.662 41.662 39.989 1.673 RESID 47 (Y): H 7.277 7.277 7.522 -0.245 RESID 48 (D): N 121.598 121.598 120.316 1.282 RESID 48 (D): HA 4.908 4.908 4.966 -0.058 RESID 48 (D): C 175.030 175.030 175.263 -0.233 RESID 48 (D): CA 55.208 55.208 54.538 0.670 RESID 48 (D): CB 41.646 41.646 42.997 -1.351 RESID 48 (D): H 9.546 9.546 8.541 1.005 RESID 49 (I): N 119.608 119.608 120.038 -0.430 RESID 49 (I): HA 5.294 5.294 5.131 0.163 RESID 49 (I): C 175.059 175.059 174.425 0.634 RESID 49 (I): CA 60.530 60.530 60.290 0.240 RESID 49 (I): CB 40.068 40.068 40.516 -0.448 RESID 49 (I): H 7.331 7.331 7.722 -0.391 RESID 50 (L): N 127.901 127.901 126.886 1.015 RESID 50 (L): HA 5.660 5.660 5.306 0.354 RESID 50 (L): C 174.598 174.598 175.156 -0.558 RESID 50 (L): CA 52.819 52.819 53.797 -0.978 RESID 50 (L): CB 48.037 48.037 45.645 2.392 RESID 50 (L): H 9.095 9.095 8.977 0.118 RESID 51 (L): N 123.440 123.440 125.107 -1.667 RESID 51 (L): HA 6.032 6.032 5.368 0.664 RESID 51 (L): C 175.894 175.894 175.590 0.304 RESID 51 (L): CA 53.311 53.311 53.998 -0.687 RESID 51 (L): CB 44.318 44.318 43.301 1.017 RESID 51 (L): H 9.275 9.275 9.345 -0.070 RESID 52 (L): N 123.320 123.320 125.490 -2.170 RESID 52 (L): HA 5.656 5.656 5.236 0.420 RESID 52 (L): C 173.763 173.763 175.924 -2.161 RESID 52 (L): CA 52.877 52.877 53.623 -0.746 RESID 52 (L): CB 41.486 41.486 43.129 -1.643 RESID 52 (L): H 9.024 9.024 9.308 -0.284 RESID 53 (G): N 110.739 110.739 112.007 -1.268 RESID 53 (G): C 174.530 174.530 171.377 3.153 RESID 53 (G): CA 42.989 42.989 42.792 0.197 RESID 53 (G): H 9.283 9.283 9.200 0.083 RESID 54 (I): N 126.032 126.032 123.771 2.261 RESID 54 (I): HA 5.206 5.206 4.082 1.124 RESID 54 (I): CA 56.007 56.007 56.622 -0.615 RESID 54 (I): CB 42.990 42.990 41.915 1.075 RESID 54 (I): H 9.136 9.136 8.348 0.788 RESID 55 (P): HA 5.317 5.317 4.853 0.464 RESID 55 (P): C 174.771 174.771 176.241 -1.470 RESID 55 (P): CA 61.748 61.748 61.900 -0.152 RESID 55 (P): CB 33.014 33.014 32.839 0.175 RESID 56 (T): N 113.710 113.710 117.843 -4.133 RESID 56 (T): HA 4.582 4.582 5.010 -0.428 RESID 56 (T): C 171.719 171.719 173.873 -2.154 RESID 56 (T): CA 62.383 62.383 62.941 -0.558 RESID 56 (T): CB 69.692 69.692 70.599 -0.907 RESID 56 (T): H 6.599 6.599 8.008 -1.409 RESID 57 (W): N 130.050 130.050 125.119 4.931 RESID 57 (W): HA 2.626 2.626 4.531 -1.905 RESID 57 (W): C 172.611 172.611 175.259 -2.648 RESID 57 (W): CA 56.275 56.275 57.204 -0.929 RESID 57 (W): CB 34.754 34.754 32.259 2.495 RESID 57 (W): H 8.865 8.865 8.881 -0.016 RESID 58 (Y): N 112.793 112.793 116.653 -3.860 RESID 58 (Y): HA 4.216 4.216 3.876 0.340 RESID 58 (Y): C 173.619 173.619 174.897 -1.278 RESID 58 (Y): CA 59.200 59.200 60.640 -1.440 RESID 58 (Y): CB 36.200 36.200 36.905 -0.705 RESID 58 (Y): H 5.730 5.730 8.258 -2.528 RESID 59 (Y): N 112.220 112.220 119.165 -6.945 RESID 59 (Y): HA 3.395 3.395 3.987 -0.592 RESID 59 (Y): C 175.865 175.865 174.464 1.401 RESID 59 (Y): CA 59.460 59.460 57.139 2.321 RESID 59 (Y): CB 33.610 33.610 38.503 -4.893 RESID 59 (Y): H 7.661 7.661 7.887 -0.226 RESID 60 (G): N 104.550 104.550 109.375 -4.825 RESID 60 (G): C 174.483 174.483 174.208 0.275 RESID 60 (G): CA 46.178 46.178 45.773 0.405 RESID 60 (G): H 8.142 8.142 8.023 0.119 RESID 61 (E): N 120.991 120.991 118.185 2.806 RESID 61 (E): HA 4.438 4.438 4.838 -0.400 RESID 61 (E): C 175.548 175.548 175.112 0.436 RESID 61 (E): CA 55.476 55.476 54.097 1.379 RESID 61 (E): CB 30.500 30.500 34.143 -3.643 RESID 61 (E): H 8.307 8.307 7.996 0.311 RESID 62 (A): N 122.750 122.750 122.964 -0.214 RESID 62 (A): HA 4.206 4.206 4.770 -0.564 RESID 62 (A): C 176.671 176.671 177.499 -0.828 RESID 62 (A): CA 51.810 51.810 51.637 0.173 RESID 62 (A): CB 21.206 21.206 20.254 0.952 RESID 62 (A): H 8.722 8.722 8.679 0.043 RESID 63 (Q): N 120.579 120.579 118.610 1.969 RESID 63 (Q): HA 3.886 3.886 4.253 -0.367 RESID 63 (Q): C 176.757 176.757 177.397 -0.640 RESID 63 (Q): CA 57.609 57.609 55.053 2.556 RESID 63 (Q): H 6.302 6.302 8.688 -2.386 RESID 64 (C): N 125.487 125.487 123.285 2.202 RESID 64 (C): HA 4.111 4.111 4.155 -0.044 RESID 64 (C): C 174.972 174.972 176.381 -1.409 RESID 64 (C): CA 61.489 61.489 61.818 -0.329 RESID 64 (C): CB 27.582 27.582 27.202 0.380 RESID 64 (C): H 9.091 9.091 8.734 0.357 RESID 65 (D): N 120.298 120.298 119.371 0.927 RESID 65 (D): HA 4.399 4.399 4.429 -0.030 RESID 65 (D): C 179.000 179.000 178.297 0.703 RESID 65 (D): CA 58.132 58.132 58.053 0.079 RESID 65 (D): CB 41.223 41.223 40.680 0.543 RESID 65 (D): H 7.093 7.093 8.492 -1.399 RESID 66 (W): N 122.608 122.608 120.321 2.287 RESID 66 (W): HA 4.216 4.216 4.163 0.053 RESID 66 (W): C 176.930 176.930 177.616 -0.686 RESID 66 (W): CA 60.523 60.523 58.856 1.667 RESID 66 (W): CB 29.961 29.961 29.678 0.283 RESID 66 (W): H 7.394 7.394 7.668 -0.274 RESID 67 (D): N 118.860 118.860 118.875 -0.015 RESID 67 (D): HA 3.525 3.525 4.111 -0.586 RESID 67 (D): C 179.579 179.579 178.503 1.076 RESID 67 (D): CA 57.341 57.341 57.408 -0.068 RESID 67 (D): CB 42.400 42.400 40.946 1.454 RESID 67 (D): H 8.087 8.087 8.178 -0.091 RESID 68 (D): N 116.220 116.220 118.787 -2.567 RESID 68 (D): HA 4.356 4.356 4.477 -0.121 RESID 68 (D): C 176.873 176.873 177.037 -0.164 RESID 68 (D): CA 56.255 56.255 56.110 0.145 RESID 68 (D): CB 40.807 40.807 41.078 -0.272 RESID 68 (D): H 8.056 8.056 8.260 -0.204 RESID 69 (F): N 120.493 120.493 117.738 2.755 RESID 69 (F): HA 4.363 4.363 4.327 0.036 RESID 69 (F): C 177.103 177.103 175.997 1.106 RESID 69 (F): CA 58.929 58.929 59.112 -0.183 RESID 69 (F): CB 41.530 41.530 39.956 1.574 RESID 69 (F): H 7.659 7.659 7.356 0.303 RESID 70 (F): N 122.293 122.293 120.035 2.258 RESID 70 (F): HA 5.018 5.018 4.263 0.755 RESID 70 (F): C 174.396 174.396 174.608 -0.212 RESID 70 (F): CA 59.123 59.123 62.580 -3.457 RESID 70 (F): CB 34.755 34.755 35.517 -0.762 RESID 70 (F): H 8.197 8.197 7.788 0.409 RESID 71 (P): HA 4.398 4.398 4.469 -0.071 RESID 71 (P): C 179.118 179.118 177.495 1.623 RESID 71 (P): CA 66.367 66.367 65.081 1.286 RESID 71 (P): CB 30.930 30.930 31.003 -0.073 RESID 72 (T): N 114.461 114.461 113.154 1.307 RESID 72 (T): HA 3.816 3.816 4.000 -0.184 RESID 72 (T): C 176.498 176.498 176.431 0.067 RESID 72 (T): CA 65.803 65.803 64.896 0.907 RESID 72 (T): CB 67.203 67.203 68.543 -1.340 RESID 72 (T): H 7.534 7.534 7.615 -0.081 RESID 73 (L): N 124.812 124.812 123.574 1.238 RESID 73 (L): HA 4.090 4.090 4.084 0.006 RESID 73 (L): C 177.996 177.996 178.231 -0.235 RESID 73 (L): CA 58.151 58.151 58.322 -0.171 RESID 73 (L): CB 43.786 43.786 42.172 1.614 RESID 73 (L): H 8.123 8.123 8.059 0.064 RESID 74 (E): N 111.877 111.877 116.586 -4.709 RESID 74 (E): HA 3.825 3.825 4.163 -0.338 RESID 74 (E): C 176.930 176.930 177.506 -0.576 RESID 74 (E): CA 57.675 57.675 58.626 -0.951 RESID 74 (E): CB 30.021 30.021 29.004 1.017 RESID 74 (E): H 7.933 7.933 8.491 -0.558 RESID 75 (E): N 116.571 116.571 117.542 -0.971 RESID 75 (E): HA 4.347 4.347 4.397 -0.050 RESID 75 (E): C 177.045 177.045 176.115 0.930 RESID 75 (E): CA 56.026 56.026 55.515 0.511 RESID 75 (E): CB 30.509 30.509 30.806 -0.297 RESID 75 (E): H 7.659 7.659 8.066 -0.407 RESID 76 (I): N 123.080 123.080 120.508 2.572 RESID 76 (I): HA 3.777 3.777 3.894 -0.117 RESID 76 (I): C 174.656 174.656 175.253 -0.597 RESID 76 (I): CA 62.074 62.074 62.081 -0.007 RESID 76 (I): CB 39.005 39.005 38.557 0.448 RESID 76 (I): H 7.468 7.468 7.157 0.311 RESID 77 (D): N 126.540 126.540 125.156 1.384 RESID 77 (D): HA 4.813 4.813 4.449 0.364 RESID 77 (D): C 176.614 176.614 174.893 1.721 RESID 77 (D): CA 53.141 53.141 53.903 -0.762 RESID 77 (D): CB 40.865 40.865 41.591 -0.726 RESID 77 (D): H 8.605 8.605 8.559 0.046 RESID 78 (F): N 124.583 124.583 123.031 1.552 RESID 78 (F): HA 4.160 4.160 4.691 -0.531 RESID 78 (F): C 175.347 175.347 175.333 0.014 RESID 78 (F): CA 59.142 59.142 56.500 2.642 RESID 78 (F): CB 40.168 40.168 39.817 0.351 RESID 78 (F): H 8.053 8.053 7.715 0.338 RESID 79 (N): N 121.321 121.321 120.777 0.544 RESID 79 (N): HA 4.517 4.517 4.612 -0.095 RESID 79 (N): C 176.815 176.815 176.505 0.310 RESID 79 (N): CA 56.452 56.452 55.208 1.244 RESID 79 (N): CB 38.739 38.739 38.150 0.589 RESID 79 (N): H 8.695 8.695 8.497 0.198 RESID 80 (G): N 114.150 114.150 113.695 0.455 RESID 80 (G): C 174.195 174.195 174.490 -0.295 RESID 80 (G): CA 45.646 45.646 45.505 0.141 RESID 80 (G): H 8.646 8.646 8.814 -0.168 RESID 81 (K): N 119.318 119.318 120.861 -1.543 RESID 81 (K): HA 5.037 5.037 4.361 0.676 RESID 81 (K): C 176.268 176.268 176.122 0.146 RESID 81 (K): CA 55.996 55.996 56.947 -0.951 RESID 81 (K): CB 33.955 33.955 33.773 0.182 RESID 81 (K): H 8.295 8.295 7.809 0.486 RESID 82 (L): N 127.000 127.000 123.058 3.942 RESID 82 (L): HA 5.230 5.230 5.007 0.223 RESID 82 (L): C 175.347 175.347 176.107 -0.760 RESID 82 (L): CA 53.804 53.804 54.374 -0.570 RESID 82 (L): CB 44.151 44.151 42.896 1.255 RESID 82 (L): H 8.407 8.407 8.829 -0.422 RESID 83 (V): N 121.665 121.665 120.867 0.798 RESID 83 (V): HA 5.840 5.840 5.358 0.482 RESID 83 (V): C 173.417 173.417 174.145 -0.728 RESID 83 (V): CA 59.202 59.202 60.102 -0.900 RESID 83 (V): CB 36.348 36.348 36.188 0.160 RESID 83 (V): H 8.960 8.960 9.100 -0.140 RESID 84 (A): N 128.017 128.017 126.601 1.416 RESID 84 (A): HA 5.333 5.333 5.427 -0.094 RESID 84 (A): C 175.231 175.231 175.315 -0.084 RESID 84 (A): CA 50.428 50.428 50.517 -0.089 RESID 84 (A): CB 24.128 24.128 23.321 0.807 RESID 84 (A): H 9.021 9.021 9.015 0.006 RESID 85 (L): N 124.220 124.220 121.844 2.376 RESID 85 (L): HA 5.612 5.612 5.651 -0.039 RESID 85 (L): C 174.454 174.454 175.939 -1.485 RESID 85 (L): CA 52.973 52.973 53.619 -0.646 RESID 85 (L): CB 45.912 45.912 45.788 0.124 RESID 85 (L): H 11.134 11.134 8.816 2.318 RESID 86 (F): N 114.461 114.461 117.027 -2.566 RESID 86 (F): HA 5.222 5.222 4.958 0.264 RESID 86 (F): C 173.619 173.619 173.724 -0.105 RESID 86 (F): CA 54.678 54.678 55.348 -0.670 RESID 86 (F): CB 42.980 42.980 41.789 1.191 RESID 86 (F): H 8.829 8.829 8.893 -0.064 RESID 87 (G): N 104.437 104.437 105.405 -0.968 RESID 87 (G): C 170.423 170.423 171.670 -1.247 RESID 87 (G): CA 45.930 45.930 45.591 0.339 RESID 87 (G): H 8.496 8.496 8.683 -0.187 RESID 88 (C): N 114.166 114.166 119.124 -4.958 RESID 88 (C): HA 6.003 6.003 5.271 0.732 RESID 88 (C): C 174.425 174.425 174.236 0.189 RESID 88 (C): CA 56.538 56.538 57.642 -1.105 RESID 88 (C): CB 31.301 31.301 31.029 0.272 RESID 88 (C): H 5.354 5.354 7.836 -2.482 RESID 89 (G): N 109.463 109.463 108.848 0.615 RESID 89 (G): C 173.187 173.187 171.357 1.830 RESID 89 (G): CA 46.443 46.443 44.785 1.658 RESID 89 (G): H 8.404 8.404 7.922 0.482 RESID 90 (D): N 123.090 123.090 118.905 4.185 RESID 90 (D): HA 5.799 5.799 4.993 0.806 RESID 90 (D): C 176.095 176.095 175.793 0.302 RESID 90 (D): CA 52.553 52.553 53.735 -1.182 RESID 90 (D): CB 43.255 43.255 43.036 0.219 RESID 90 (D): H 8.698 8.698 8.438 0.260 RESID 91 (Q): N 123.780 123.780 124.951 -1.171 RESID 91 (Q): HA 3.696 3.696 3.696 -0.000 RESID 91 (Q): C 173.639 173.639 177.141 -3.502 RESID 91 (Q): CA 57.060 57.060 57.726 -0.666 RESID 91 (Q): CB 29.441 29.441 28.294 1.147 RESID 91 (Q): H 9.675 9.675 9.095 0.580 RESID 92 (E): N 118.631 118.631 119.879 -1.248 RESID 92 (E): HA 4.591 4.591 4.054 0.537 RESID 92 (E): C 177.247 177.247 177.930 -0.683 RESID 92 (E): CA 57.336 57.336 58.945 -1.609 RESID 92 (E): CB 30.770 30.770 29.381 1.389 RESID 92 (E): H 8.396 8.396 7.664 0.732 RESID 93 (D): N 120.889 120.889 117.508 3.381 RESID 93 (D): HA 4.282 4.282 4.524 -0.242 RESID 93 (D): C 175.986 175.986 177.941 -1.955 RESID 93 (D): CA 55.425 55.425 55.899 -0.474 RESID 93 (D): CB 40.250 40.250 41.598 -1.348 RESID 93 (D): H 7.779 7.779 7.716 0.063 RESID 94 (Y): N 117.028 117.028 120.549 -3.521 RESID 94 (Y): HA 4.685 4.685 4.868 -0.183 RESID 94 (Y): C 175.519 175.519 175.865 -0.346 RESID 94 (Y): CA 56.379 56.379 56.166 0.213 RESID 94 (Y): CB 36.842 36.842 36.258 0.584 RESID 94 (Y): H 6.693 6.693 7.595 -0.902 RESID 95 (A): N 121.950 121.950 123.073 -1.123 RESID 95 (A): HA 4.156 4.156 4.199 -0.043 RESID 95 (A): C 179.723 179.723 177.999 1.724 RESID 95 (A): CA 55.923 55.923 54.883 1.040 RESID 95 (A): CB 20.555 20.555 19.387 1.169 RESID 95 (A): H 6.962 6.962 7.637 -0.675 RESID 96 (E): N 115.884 115.884 114.842 1.042 RESID 96 (E): HA 4.306 4.306 4.591 -0.285 RESID 96 (E): C 174.684 174.684 175.908 -1.224 RESID 96 (E): CA 56.985 56.985 56.211 0.774 RESID 96 (E): CB 29.176 29.176 29.232 -0.056 RESID 96 (E): H 9.327 9.327 8.608 0.719 RESID 97 (Y): N 121.836 121.836 117.132 4.704 RESID 97 (Y): HA 5.409 5.409 4.851 0.558 RESID 97 (Y): C 179.953 179.953 174.489 5.464 RESID 97 (Y): CA 56.442 56.442 56.322 0.120 RESID 97 (Y): CB 41.292 41.292 39.275 2.017 RESID 97 (Y): H 8.175 8.175 8.126 0.049 RESID 98 (F): N 124.580 124.580 124.183 0.397 RESID 98 (F): HA 5.137 5.137 4.561 0.576 RESID 98 (F): C 174.742 174.742 175.837 -1.095 RESID 98 (F): CA 58.663 58.663 59.535 -0.873 RESID 98 (F): CB 38.655 38.655 39.617 -0.962 RESID 98 (F): H 7.889 7.889 7.824 0.065 RESID 99 (C): N 120.329 120.329 123.555 -3.226 RESID 99 (C): HA 3.652 3.652 3.621 0.031 RESID 99 (C): C 175.087 175.087 174.644 0.443 RESID 99 (C): CA 62.876 62.876 60.170 2.705 RESID 99 (C): CB 24.000 24.000 25.176 -1.176 RESID 99 (C): H 8.617 8.617 8.601 0.016 RESID 100 (D): N 116.705 116.705 120.611 -3.906 RESID 100 (D): HA 3.945 3.945 4.218 -0.273 RESID 100 (D): C 178.888 178.888 177.387 1.501 RESID 100 (D): CA 58.128 58.128 57.251 0.877 RESID 100 (D): CB 41.950 41.950 41.390 0.560 RESID 100 (D): H 7.104 7.104 7.760 -0.656 RESID 101 (A): N 118.631 118.631 121.236 -2.605 RESID 101 (A): HA 4.151 4.151 4.212 -0.061 RESID 101 (A): C 178.600 178.600 178.995 -0.395 RESID 101 (A): CA 54.397 54.397 54.434 -0.037 RESID 101 (A): CB 18.810 18.810 18.675 0.135 RESID 101 (A): H 8.716 8.716 7.667 1.049 RESID 102 (L): N 115.083 115.083 118.662 -3.579 RESID 102 (L): HA 3.614 3.614 4.025 -0.411 RESID 102 (L): C 179.573 179.573 179.141 0.432 RESID 102 (L): CA 57.844 57.844 58.035 -0.191 RESID 102 (L): CB 42.714 42.714 41.468 1.246 RESID 102 (L): H 7.171 7.171 7.439 -0.268 RESID 103 (G): N 104.501 104.501 105.342 -0.841 RESID 103 (G): C 175.145 175.145 175.457 -0.312 RESID 103 (G): CA 46.708 46.708 47.731 -1.023 RESID 103 (G): H 7.365 7.365 8.259 -0.894 RESID 104 (T): N 118.860 118.860 118.101 0.759 RESID 104 (T): HA 3.737 3.737 3.874 -0.137 RESID 104 (T): C 176.354 176.354 176.319 0.035 RESID 104 (T): CA 65.799 65.799 65.935 -0.136 RESID 104 (T): CB 67.961 67.961 68.653 -0.691 RESID 104 (T): H 7.343 7.343 7.344 -0.001 RESID 105 (I): N 118.663 118.663 121.551 -2.888 RESID 105 (I): HA 3.504 3.504 3.797 -0.293 RESID 105 (I): C 177.391 177.391 177.433 -0.042 RESID 105 (I): CA 65.550 65.550 64.372 1.178 RESID 105 (I): CB 37.750 37.750 37.751 -0.001 RESID 105 (I): H 7.589 7.589 7.184 0.405 RESID 106 (R): N 126.041 126.041 120.478 5.563 RESID 106 (R): HA 3.580 3.580 3.889 -0.309 RESID 106 (R): C 176.614 176.614 177.977 -1.363 RESID 106 (R): CA 60.267 60.267 58.825 1.442 RESID 106 (R): CB 27.316 27.316 29.476 -2.160 RESID 106 (R): H 7.307 7.307 8.194 -0.887 RESID 107 (D): N 117.480 117.480 117.013 0.467 RESID 107 (D): HA 4.348 4.348 4.489 -0.141 RESID 107 (D): C 177.189 177.189 177.979 -0.790 RESID 107 (D): CA 56.500 56.500 56.974 -0.473 RESID 107 (D): CB 39.674 39.674 40.722 -1.048 RESID 107 (D): H 8.202 8.202 8.120 0.082 RESID 108 (I): N 117.715 117.715 118.211 -0.496 RESID 108 (I): HA 3.856 3.856 4.014 -0.158 RESID 108 (I): C 178.427 178.427 177.775 0.652 RESID 108 (I): CA 63.977 63.977 63.601 0.376 RESID 108 (I): CB 39.451 39.451 39.148 0.303 RESID 108 (I): H 7.107 7.107 7.521 -0.414 RESID 109 (I): N 111.534 111.534 117.347 -5.813 RESID 109 (I): HA 3.735 3.735 3.874 -0.139 RESID 109 (I): C 177.305 177.305 177.151 0.154 RESID 109 (I): CA 64.605 64.605 64.257 0.348 RESID 109 (I): CB 37.411 37.411 37.661 -0.250 RESID 109 (I): H 7.501 7.501 8.425 -0.924 RESID 110 (E): N 127.123 127.123 123.501 3.622 RESID 110 (E): HA 4.298 4.298 4.257 0.041 RESID 110 (E): C 177.391 177.391 177.087 0.304 RESID 110 (E): CA 62.331 62.331 60.488 1.843 RESID 110 (E): CB 27.848 27.848 27.771 0.077 RESID 110 (E): H 8.867 8.867 8.242 0.625 RESID 111 (P): HA 4.616 4.616 4.377 0.239 RESID 111 (P): C 177.417 177.417 178.072 -0.655 RESID 111 (P): CA 65.235 65.235 64.830 0.405 RESID 111 (P): CB 31.035 31.035 31.243 -0.208 RESID 112 (R): N 114.612 114.612 116.603 -1.991 RESID 112 (R): HA 4.568 4.568 4.488 0.080 RESID 112 (R): C 175.792 175.792 176.716 -0.924 RESID 112 (R): CA 55.741 55.741 55.242 0.499 RESID 112 (R): CB 30.504 30.504 29.930 0.574 RESID 112 (R): H 6.542 6.542 7.573 -1.031 RESID 113 (G): N 106.474 106.474 106.535 -0.061 RESID 113 (G): C 174.347 174.347 174.037 0.310 RESID 113 (G): CA 45.640 45.640 45.292 0.348 RESID 113 (G): H 7.845 7.845 8.205 -0.360 RESID 114 (A): N 122.280 122.280 123.521 -1.241 RESID 114 (A): HA 4.279 4.279 4.880 -0.601 RESID 114 (A): C 176.785 176.785 177.391 -0.606 RESID 114 (A): CA 53.391 53.391 52.450 0.941 RESID 114 (A): CB 19.612 19.612 19.633 -0.021 RESID 114 (A): H 7.535 7.535 7.939 -0.404 RESID 115 (T): N 120.909 120.909 119.907 1.002 RESID 115 (T): HA 4.478 4.478 4.619 -0.141 RESID 115 (T): C 172.963 172.963 173.409 -0.446 RESID 115 (T): CA 62.825 62.825 62.798 0.027 RESID 115 (T): CB 69.501 69.501 69.745 -0.244 RESID 115 (T): H 7.902 7.902 8.826 -0.924 RESID 116 (I): N 129.162 129.162 128.295 0.867 RESID 116 (I): HA 5.297 5.297 5.127 0.170 RESID 116 (I): C 177.056 177.056 175.415 1.641 RESID 116 (I): CA 60.523 60.523 60.200 0.323 RESID 116 (I): CB 38.300 38.300 39.578 -1.278 RESID 116 (I): H 8.784 8.784 8.869 -0.085 RESID 117 (V): N 122.981 122.981 120.691 2.290 RESID 117 (V): HA 4.594 4.594 4.711 -0.117 RESID 117 (V): C 175.190 175.190 175.926 -0.736 RESID 117 (V): CA 58.929 58.929 58.466 0.463 RESID 117 (V): CB 32.364 32.364 34.891 -2.527 RESID 117 (V): H 8.812 8.812 8.740 0.072 RESID 118 (G): N 108.558 108.558 106.795 1.763 RESID 118 (G): C 175.792 175.792 175.020 0.772 RESID 118 (G): CA 47.746 47.746 45.494 2.252 RESID 118 (G): H 9.297 9.297 8.738 0.559 RESID 119 (H): N 118.402 118.402 119.012 -0.610 RESID 119 (H): HA 4.772 4.772 4.811 -0.039 RESID 119 (H): C 175.866 175.866 175.020 0.846 RESID 119 (H): CA 55.602 55.602 57.175 -1.573 RESID 119 (H): CB 28.856 28.856 30.096 -1.240 RESID 119 (H): H 8.901 8.901 8.149 0.752 RESID 120 (W): N 124.300 124.300 125.324 -1.024 RESID 120 (W): HA 6.293 6.293 5.183 1.110 RESID 120 (W): C 173.113 173.113 172.901 0.212 RESID 120 (W): CA 53.504 53.504 53.937 -0.433 RESID 120 (W): CB 35.286 35.286 32.849 2.437 RESID 120 (W): H 8.455 8.455 9.023 -0.568 RESID 121 (P): HA 4.597 4.597 3.952 0.645 RESID 121 (P): C 176.243 176.243 176.780 -0.537 RESID 121 (P): CA 63.450 63.450 62.574 0.876 RESID 121 (P): CB 32.097 32.097 32.277 -0.180 RESID 122 (T): N 110.568 110.568 112.815 -2.247 RESID 122 (T): HA 4.232 4.232 4.220 0.012 RESID 122 (T): C 176.424 176.424 176.050 0.374 RESID 122 (T): CA 62.079 62.079 63.468 -1.389 RESID 122 (T): CB 68.758 68.758 68.859 -0.101 RESID 122 (T): H 7.560 7.560 8.265 -0.705 RESID 123 (A): N 126.038 126.038 123.573 2.465 RESID 123 (A): HA 4.269 4.269 3.981 0.288 RESID 123 (A): C 178.862 178.862 177.971 0.891 RESID 123 (A): CA 53.882 53.882 52.341 1.541 RESID 123 (A): CB 18.284 18.284 17.188 1.096 RESID 123 (A): H 7.144 7.144 8.286 -1.142 RESID 124 (G): N 111.468 111.468 105.160 6.308 RESID 124 (G): C 173.775 173.775 174.951 -1.176 RESID 124 (G): CA 45.381 45.381 44.865 0.516 RESID 124 (G): H 9.058 9.058 8.472 0.586 RESID 125 (Y): N 119.088 119.088 118.587 0.501 RESID 125 (Y): HA 4.942 4.942 4.210 0.732 RESID 125 (Y): C 175.581 175.581 176.674 -1.093 RESID 125 (Y): CA 56.762 56.762 59.498 -2.736 RESID 125 (Y): CB 40.550 40.550 38.878 1.672 RESID 125 (Y): H 8.008 8.008 7.591 0.417 RESID 126 (H): N 121.799 121.799 114.135 7.664 RESID 126 (H): HA 5.013 5.013 3.670 1.343 RESID 126 (H): C 171.969 171.969 173.576 -1.607 RESID 126 (H): CA 54.147 54.147 56.027 -1.880 RESID 126 (H): CB 28.387 28.387 26.888 1.499 RESID 126 (H): H 9.512 9.512 7.602 1.910 RESID 127 (F): N 117.258 117.258 116.769 0.489 RESID 127 (F): HA 4.923 4.923 4.520 0.403 RESID 127 (F): C 172.722 172.722 176.761 -4.039 RESID 127 (F): CA 55.300 55.300 56.935 -1.635 RESID 127 (F): CB 39.754 39.754 40.458 -0.704 RESID 127 (F): H 7.397 7.397 6.660 0.737 RESID 128 (E): N 120.484 120.484 119.936 0.548 RESID 128 (E): HA 4.363 4.363 4.188 0.175 RESID 128 (E): C 176.033 176.033 176.459 -0.426 RESID 128 (E): CA 57.068 57.068 58.437 -1.369 RESID 128 (E): CB 31.832 31.832 30.188 1.644 RESID 128 (E): H 8.492 8.492 8.731 -0.239 RESID 129 (A): N 123.500 123.500 122.227 1.273 RESID 129 (A): HA 4.698 4.698 4.903 -0.205 RESID 129 (A): C 174.016 174.016 175.551 -1.535 RESID 129 (A): CA 52.454 52.454 51.675 0.779 RESID 129 (A): CB 22.003 22.003 21.470 0.533 RESID 129 (A): H 9.155 9.155 8.328 0.827 RESID 130 (S): N 110.807 110.807 119.633 -8.826 RESID 130 (S): HA 4.942 4.942 5.085 -0.143 RESID 130 (S): C 176.665 176.665 174.896 1.769 RESID 130 (S): CA 57.471 57.471 57.894 -0.423 RESID 130 (S): CB 67.205 67.205 63.873 3.332 RESID 130 (S): H 8.101 8.101 8.398 -0.297 RESID 131 (K): N 129.963 129.963 122.991 6.972 RESID 131 (K): HA 4.449 4.449 4.604 -0.155 RESID 131 (K): C 176.533 176.533 177.209 -0.676 RESID 131 (K): CA 56.900 56.900 56.220 0.680 RESID 131 (K): CB 32.629 32.629 33.752 -1.123 RESID 131 (K): H 9.690 9.690 8.897 0.793 RESID 132 (G): N 107.870 107.870 108.525 -0.655 RESID 132 (G): C 173.354 173.354 173.605 -0.251 RESID 132 (G): CA 45.646 45.646 45.071 0.575 RESID 132 (G): H 9.187 9.187 7.905 1.282 RESID 133 (L): N 119.088 119.088 119.944 -0.856 RESID 133 (L): HA 4.643 4.643 4.262 0.381 RESID 133 (L): C 177.748 177.748 177.309 0.439 RESID 133 (L): CA 55.476 55.476 56.000 -0.524 RESID 133 (L): CB 40.504 40.504 41.693 -1.189 RESID 133 (L): H 7.098 7.098 7.525 -0.427 RESID 134 (A): N 125.720 125.720 127.844 -2.124 RESID 134 (A): HA 4.237 4.237 4.413 -0.176 RESID 134 (A): C 176.695 176.695 177.167 -0.472 RESID 134 (A): CA 52.288 52.288 52.750 -0.462 RESID 134 (A): CB 19.612 19.612 20.897 -1.285 RESID 134 (A): H 9.154 9.154 9.001 0.153 RESID 135 (D): N 114.952 114.952 116.798 -1.846 RESID 135 (D): HA 4.529 4.529 4.870 -0.341 RESID 135 (D): C 175.130 175.130 175.431 -0.301 RESID 135 (D): CA 52.960 52.960 52.897 0.063 RESID 135 (D): CB 40.528 40.528 43.494 -2.966 RESID 135 (D): H 8.299 8.299 7.721 0.578 RESID 136 (D): N 114.870 114.870 119.370 -4.500 RESID 136 (D): HA 4.335 4.335 4.317 0.018 RESID 136 (D): C 176.303 176.303 176.018 0.285 RESID 136 (D): CA 57.844 57.844 56.727 1.117 RESID 136 (D): CB 40.864 40.864 41.082 -0.218 RESID 136 (D): H 8.433 8.433 8.635 -0.202 RESID 137 (D): N 113.709 113.709 112.734 0.975 RESID 137 (D): HA 4.831 4.831 4.687 0.144 RESID 137 (D): C 176.514 176.514 175.170 1.344 RESID 137 (D): CA 53.317 53.317 53.228 0.089 RESID 137 (D): CB 42.458 42.458 40.675 1.784 RESID 137 (D): H 8.232 8.232 8.154 0.078 RESID 138 (H): N 117.829 117.829 118.817 -0.988 RESID 138 (H): HA 5.282 5.282 5.108 0.174 RESID 138 (H): C 175.130 175.130 173.366 1.764 RESID 138 (H): CA 56.599 56.599 55.966 0.633 RESID 138 (H): CB 32.000 32.000 33.126 -1.126 RESID 138 (H): H 7.764 7.764 7.878 -0.114 RESID 139 (F): N 123.553 123.553 123.054 0.499 RESID 139 (F): HA 5.019 5.019 4.718 0.301 RESID 139 (F): C 177.477 177.477 177.084 0.393 RESID 139 (F): CA 58.559 58.559 59.211 -0.652 RESID 139 (F): CB 42.872 42.872 39.827 3.046 RESID 139 (F): H 9.955 9.955 9.575 0.380 RESID 140 (V): N 119.420 119.420 119.880 -0.460 RESID 140 (V): HA 3.678 3.678 4.399 -0.721 RESID 140 (V): C 173.023 173.023 175.125 -2.102 RESID 140 (V): CA 62.117 62.117 64.049 -1.931 RESID 140 (V): CB 32.536 32.536 32.244 0.292 RESID 140 (V): H 9.178 9.178 8.784 0.394 RESID 141 (G): N 105.680 105.680 103.716 1.964 RESID 141 (G): C 171.284 171.284 172.306 -1.022 RESID 141 (G): CA 44.721 44.721 44.235 0.486 RESID 141 (G): H 6.837 6.837 7.440 -0.603 RESID 142 (L): N 118.516 118.516 121.731 -3.215 RESID 142 (L): HA 3.047 3.047 3.828 -0.781 RESID 142 (L): C 173.725 173.725 174.618 -0.893 RESID 142 (L): CA 55.704 55.704 53.705 1.999 RESID 142 (L): CB 38.739 38.739 40.237 -1.498 RESID 142 (L): H 7.423 7.423 7.602 -0.179 RESID 143 (A): N 128.382 128.382 130.423 -2.041 RESID 143 (A): HA 4.474 4.474 4.426 0.048 RESID 143 (A): C 175.685 175.685 175.749 -0.064 RESID 143 (A): CA 49.631 49.631 50.749 -1.118 RESID 143 (A): CB 19.847 19.847 19.390 0.457 RESID 143 (A): H 5.414 5.414 7.796 -2.382 RESID 144 (I): N 126.754 126.754 123.408 3.346 RESID 144 (I): HA 4.315 4.315 4.372 -0.057 RESID 144 (I): C 173.725 173.725 173.518 0.207 RESID 144 (I): CA 56.721 56.721 60.137 -3.416 RESID 144 (I): CB 37.630 37.630 40.556 -2.926 RESID 144 (I): H 8.849 8.849 8.139 0.710 RESID 145 (D): N 125.518 125.518 127.451 -1.933 RESID 145 (D): HA 5.796 5.796 4.748 1.048 RESID 145 (D): C 176.830 176.830 174.963 1.867 RESID 145 (D): CA 52.553 52.553 54.004 -1.451 RESID 145 (D): CB 43.502 43.502 43.830 -0.328 RESID 145 (D): H 8.088 8.088 8.448 -0.360 RESID 146 (E): N 125.475 125.475 122.212 3.263 RESID 146 (E): HA 4.663 4.663 4.298 0.365 RESID 146 (E): C 177.132 177.132 176.420 0.712 RESID 146 (E): CA 56.273 56.273 58.347 -2.074 RESID 146 (E): CB 32.250 32.250 30.732 1.518 RESID 146 (E): H 8.390 8.390 8.732 -0.342 RESID 147 (D): N 120.137 120.137 113.899 6.238 RESID 147 (D): HA 4.567 4.567 4.513 0.054 RESID 147 (D): C 178.126 178.126 174.366 3.760 RESID 147 (D): CA 58.001 58.001 55.270 2.731 RESID 147 (D): CB 43.250 43.250 42.162 1.088 RESID 147 (D): H 8.599 8.599 7.911 0.688 RESID 148 (R): N 115.655 115.655 121.409 -5.754 RESID 148 (R): HA 4.698 4.698 4.845 -0.147 RESID 148 (R): C 177.704 177.704 174.649 3.055 RESID 148 (R): CA 52.960 52.960 54.034 -1.074 RESID 148 (R): CB 30.814 30.814 29.710 1.104 RESID 148 (R): H 9.762 9.762 7.922 1.840 RESID 149 (Q): N 116.313 116.313 118.996 -2.683 RESID 149 (Q): HA 5.299 5.299 4.022 1.277 RESID 149 (Q): C 175.142 175.142 173.489 1.653 RESID 149 (Q): CA 53.401 53.401 56.375 -2.974 RESID 149 (Q): CB 30.841 30.841 26.927 3.914 RESID 149 (Q): H 7.622 7.622 8.266 -0.644 RESID 150 (P): HA 4.681 4.681 4.597 0.084 RESID 150 (P): C 179.483 179.483 175.911 3.572 RESID 150 (P): CA 65.326 65.326 63.019 2.307 RESID 150 (P): CB 30.652 30.652 32.262 -1.610 RESID 151 (E): N 122.981 122.981 119.350 3.631 RESID 151 (E): HA 4.401 4.401 4.496 -0.095 RESID 151 (E): C 177.041 177.041 177.285 -0.244 RESID 151 (E): CA 58.398 58.398 56.573 1.825 RESID 151 (E): CB 27.582 27.582 31.747 -4.165 RESID 151 (E): H 10.520 10.520 9.440 1.080 RESID 152 (L): N 120.119 120.119 120.616 -0.497 RESID 152 (L): HA 4.691 4.691 4.704 -0.013 RESID 152 (L): C 177.222 177.222 177.351 -0.129 RESID 152 (L): CA 54.309 54.309 54.193 0.116 RESID 152 (L): CB 41.935 41.935 41.390 0.545 RESID 152 (L): H 7.589 7.589 8.730 -1.141 RESID 153 (T): N 119.637 119.637 117.645 1.992 RESID 153 (T): HA 3.592 3.592 3.787 -0.195 RESID 153 (T): C 174.178 174.178 176.024 -1.846 RESID 153 (T): CA 67.960 67.960 67.612 0.347 RESID 153 (T): CB 69.023 69.023 68.039 0.984 RESID 153 (T): H 7.469 7.469 8.276 -0.807 RESID 154 (A): N 123.665 123.665 122.292 1.373 RESID 154 (A): HA 3.888 3.888 4.202 -0.314 RESID 154 (A): C 180.417 180.417 179.193 1.224 RESID 154 (A): CA 56.538 56.538 54.377 2.161 RESID 154 (A): CB 17.222 17.222 18.472 -1.250 RESID 154 (A): H 9.077 9.077 8.574 0.503 RESID 155 (E): N 119.661 119.661 119.559 0.102 RESID 155 (E): HA 4.252 4.252 3.953 0.299 RESID 155 (E): C 178.518 178.518 179.164 -0.646 RESID 155 (E): CA 58.818 58.818 59.788 -0.970 RESID 155 (E): CB 29.707 29.707 29.375 0.332 RESID 155 (E): H 8.647 8.647 8.309 0.338 RESID 156 (R): N 120.739 120.739 119.370 1.369 RESID 156 (R): HA 4.218 4.218 4.120 0.098 RESID 156 (R): C 177.252 177.252 178.947 -1.695 RESID 156 (R): CA 60.469 60.469 59.452 1.018 RESID 156 (R): CB 31.023 31.023 30.329 0.694 RESID 156 (R): H 8.129 8.129 8.446 -0.317 RESID 157 (V): N 117.372 117.372 119.888 -2.516 RESID 157 (V): HA 3.319 3.319 3.542 -0.223 RESID 157 (V): C 177.192 177.192 177.732 -0.540 RESID 157 (V): CA 67.400 67.400 66.404 0.996 RESID 157 (V): CB 31.832 31.832 31.395 0.437 RESID 157 (V): H 8.578 8.578 7.678 0.900 RESID 158 (E): N 118.631 118.631 121.465 -2.834 RESID 158 (E): HA 4.197 4.197 4.209 -0.012 RESID 158 (E): C 179.995 179.995 179.285 0.710 RESID 158 (E): CA 59.738 59.738 59.914 -0.176 RESID 158 (E): CB 29.177 29.177 29.516 -0.339 RESID 158 (E): H 8.046 8.046 8.388 -0.342 RESID 159 (K): N 118.860 118.860 119.231 -0.371 RESID 159 (K): HA 4.186 4.186 4.104 0.082 RESID 159 (K): C 179.844 179.844 179.295 0.549 RESID 159 (K): CA 59.995 59.995 59.346 0.649 RESID 159 (K): CB 33.692 33.692 32.509 1.183 RESID 159 (K): H 8.522 8.522 8.333 0.189 RESID 160 (W): N 125.100 125.100 121.887 3.213 RESID 160 (W): HA 4.370 4.370 4.502 -0.132 RESID 160 (W): C 178.006 178.006 177.723 0.283 RESID 160 (W): CA 62.814 62.814 61.581 1.234 RESID 160 (W): CB 28.792 28.792 29.241 -0.450 RESID 160 (W): H 9.076 9.076 8.181 0.895 RESID 161 (V): N 118.402 118.402 119.529 -1.127 RESID 161 (V): HA 3.370 3.370 3.089 0.281 RESID 161 (V): C 179.392 179.392 178.110 1.282 RESID 161 (V): CA 67.004 67.004 66.668 0.336 RESID 161 (V): CB 30.350 30.350 31.266 -0.916 RESID 161 (V): H 9.024 9.024 8.563 0.461 RESID 162 (K): N 123.209 123.209 118.884 4.325 RESID 162 (K): HA 4.002 4.002 3.874 0.128 RESID 162 (K): C 178.759 178.759 178.879 -0.120 RESID 162 (K): CA 60.372 60.372 59.989 0.383 RESID 162 (K): CB 32.364 32.364 32.037 0.327 RESID 162 (K): H 7.820 7.820 8.230 -0.410 RESID 163 (Q): N 121.722 121.722 117.771 3.951 RESID 163 (Q): HA 4.190 4.190 4.100 0.090 RESID 163 (Q): C 179.935 179.935 178.276 1.659 RESID 163 (Q): CA 59.726 59.726 58.150 1.576 RESID 163 (Q): CB 29.022 29.022 28.788 0.234 RESID 163 (Q): H 8.126 8.126 7.506 0.620 RESID 164 (I): N 114.390 114.390 117.478 -3.088 RESID 164 (I): HA 3.990 3.990 3.526 0.464 RESID 164 (I): C 178.156 178.156 177.620 0.536 RESID 164 (I): CA 65.176 65.176 64.721 0.455 RESID 164 (I): CB 37.678 37.678 36.985 0.693 RESID 164 (I): H 9.110 9.110 8.049 1.061 RESID 165 (S): N 119.660 119.660 116.567 3.093 RESID 165 (S): HA 3.976 3.976 3.990 -0.014 RESID 165 (S): C 176.438 176.438 176.319 0.119 RESID 165 (S): CA 63.180 63.180 62.823 0.357 RESID 165 (S): CB 62.383 62.383 62.620 -0.237 RESID 165 (S): H 8.278 8.278 8.412 -0.134 RESID 166 (E): N 122.290 122.290 119.607 2.683 RESID 166 (E): HA 4.210 4.210 4.127 0.083 RESID 166 (E): C 179.965 179.965 177.751 2.214 RESID 166 (E): CA 59.195 59.195 58.087 1.108 RESID 166 (E): CB 29.244 29.244 29.276 -0.032 RESID 166 (E): H 7.345 7.345 7.522 -0.177 RESID 167 (E): N 120.787 120.787 118.758 2.029 RESID 167 (E): HA 3.939 3.939 4.010 -0.071 RESID 167 (E): C 178.518 178.518 177.862 0.656 RESID 167 (E): CA 60.000 60.000 58.216 1.784 RESID 167 (E): CB 30.800 30.800 30.101 0.699 RESID 167 (E): H 8.413 8.413 7.629 0.784 RESID 168 (L): N 115.420 115.420 117.129 -1.709 RESID 168 (L): HA 4.137 4.137 4.261 -0.124 RESID 168 (L): C 175.896 175.896 176.458 -0.562 RESID 168 (L): CA 54.780 54.780 55.005 -0.225 RESID 168 (L): CB 43.300 43.300 42.214 1.086 RESID 168 (L): H 8.553 8.553 8.135 0.418 RESID 169 (H): N 113.347 113.347 112.675 0.672 RESID 169 (H): HA 4.351 4.351 4.281 0.070 RESID 169 (H): C 175.835 175.835 175.545 0.290 RESID 169 (H): CA 56.273 56.273 57.026 -0.753 RESID 169 (H): CB 25.722 25.722 26.684 -0.962 RESID 169 (H): H 7.550 7.550 7.766 -0.216 RESID 170 (L): N 117.250 117.250 117.595 -0.345 RESID 170 (L): HA 4.003 4.003 4.194 -0.191 RESID 170 (L): C 178.096 178.096 177.692 0.404 RESID 170 (L): CA 57.968 57.968 56.349 1.619 RESID 170 (L): CB 41.858 41.858 41.480 0.378 RESID 170 (L): H 8.069 8.069 7.915 0.154 RESID 171 (D): N 117.300 117.300 120.577 -3.277 RESID 171 (D): HA 4.335 4.335 4.214 0.121 RESID 171 (D): C 177.915 177.915 177.812 0.103 RESID 171 (D): CA 56.690 56.690 58.176 -1.486 RESID 171 (D): CB 40.060 40.060 40.786 -0.726 RESID 171 (D): H 8.732 8.732 8.362 0.370 RESID 172 (E): N 119.203 119.203 116.980 2.223 RESID 172 (E): HA 4.227 4.227 4.150 0.077 RESID 172 (E): C 178.277 178.277 177.844 0.433 RESID 172 (E): CA 58.132 58.132 58.164 -0.033 RESID 172 (E): CB 30.000 30.000 29.645 0.355 RESID 172 (E): H 7.804 7.804 8.324 -0.520 RESID 173 (I): N 119.519 119.519 118.762 0.757 RESID 173 (I): HA 4.053 4.053 4.004 0.049 RESID 173 (I): C 178.006 178.006 178.087 -0.081 RESID 173 (I): CA 63.600 63.600 63.813 -0.213 RESID 173 (I): CB 39.000 39.000 38.820 0.180 RESID 173 (I): H 7.787 7.787 7.687 0.100 RESID 174 (L): N 121.260 121.260 117.458 3.802 RESID 174 (L): HA 4.286 4.286 4.256 0.030 RESID 174 (L): C 177.704 177.704 177.482 0.222 RESID 174 (L): CA 56.273 56.273 57.203 -0.930 RESID 174 (L): CB 42.459 42.459 42.368 0.091 RESID 174 (L): H 8.241 8.241 8.269 -0.028 RESID 175 (N): N 118.280 118.280 118.253 0.027 RESID 175 (N): HA 4.829 4.829 4.843 -0.014 RESID 175 (N): C 173.846 173.846 174.568 -0.722 RESID 175 (N): CA 53.222 53.222 51.860 1.362 RESID 175 (N): CB 39.271 39.271 39.103 0.168 RESID 175 (N): H 7.883 7.883 8.056 -0.173 N HA C CA CB H RESID 3 (I): 2.239 0.202 -0.022 0.876 0.813 0.367 RESID 4 (T): -2.211 0.007 -1.286 0.398 -0.433 0.136 RESID 5 (G): 3.432 ----- -1.286 0.375 ----- -0.331 RESID 6 (I): -0.110 0.527 0.695 -1.118 -0.763 -0.315 RESID 7 (F): 0.182 -0.032 -0.299 -0.442 0.034 0.176 RESID 8 (F): -1.216 0.832 -3.119 -0.280 1.935 -0.380 RESID 9 (G): -1.027 ----- -0.125 0.541 ----- -0.325 RESID 10 (S): 0.065 0.263 0.225 0.262 -0.404 0.617 RESID 11 (D): -17.070 0.465 1.933 -0.127 -1.071 2.367 RESID 12 (T): -1.763 0.475 -0.922 -2.506 -0.436 1.138 RESID 13 (G): 2.650 ----- 1.652 1.438 ----- -0.385 RESID 14 (N): 9.771 0.088 1.912 1.768 -1.722 2.587 RESID 15 (T): 6.219 0.298 1.151 1.603 -0.192 3.546 RESID 16 (E): -1.729 -0.373 -1.218 -0.502 -0.647 -1.238 RESID 17 (N): -0.086 -0.117 0.583 0.467 -0.345 0.090 RESID 18 (I): -0.826 0.072 -0.245 -1.146 -1.966 0.887 RESID 19 (A): 0.929 -0.209 -0.700 0.187 0.836 -0.150 RESID 20 (K): -2.457 -0.166 0.595 0.420 -0.242 -0.291 RESID 21 (M): 5.005 -0.123 0.654 0.529 1.679 0.207 RESID 22 (I): 1.118 -0.256 -0.072 0.019 0.082 0.257 RESID 23 (Q): -0.415 -0.409 -1.111 0.370 -0.848 -0.413 RESID 24 (K): 0.105 -0.075 -0.556 0.538 0.287 -0.350 RESID 25 (Q): 1.049 -0.086 0.579 0.093 -0.152 0.076 RESID 26 (L): 2.067 -0.125 0.670 1.077 0.111 0.322 RESID 27 (G): 3.181 ----- 0.501 -0.647 ----- 0.179 RESID 28 (K): 1.895 0.020 -0.682 0.764 -0.186 0.211 RESID 29 (D): -0.509 0.024 -1.238 -1.135 -0.916 0.505 RESID 30 (V): 2.775 0.029 -0.473 0.448 0.420 0.058 RESID 31 (A): 3.324 0.328 0.377 -0.458 0.592 -0.206 RESID 32 (D): 1.480 -0.180 0.505 0.605 -1.581 -0.479 RESID 33 (V): -1.429 -0.134 -0.446 -0.173 -0.067 0.250 RESID 34 (H): 0.417 -0.442 -0.612 -1.149 -0.739 -0.279 RESID 35 (D): 4.942 -1.544 3.096 -0.617 -1.403 -0.083 RESID 36 (I): -20.160 0.030 -1.600 -3.022 2.227 0.904 RESID 37 (A): 0.015 0.074 -0.033 -0.988 0.694 0.226 RESID 38 (K): -0.378 0.256 -0.353 -1.775 0.279 -0.219 RESID 39 (S): -2.503 0.454 -2.317 -0.692 1.638 -0.517 RESID 40 (S): 2.424 0.185 -0.625 -1.125 2.172 1.050 RESID 41 (K): -0.333 -0.179 -0.636 1.016 1.149 0.276 RESID 42 (E): 0.034 -0.002 0.915 1.985 -0.605 0.282 RESID 43 (D): -0.626 0.047 0.019 0.866 -0.049 -0.049 RESID 44 (L): 0.318 -0.275 -0.539 2.553 0.888 -0.637 RESID 45 (E): -4.510 -0.438 -1.640 -0.127 1.014 -0.039 RESID 46 (A): -2.644 -0.018 -1.004 -0.055 0.285 -0.488 RESID 47 (Y): -0.600 0.252 0.175 -1.982 1.673 -0.245 RESID 48 (D): 1.282 -0.058 -0.233 0.670 -1.351 1.005 RESID 49 (I): -0.430 0.163 0.634 0.240 -0.448 -0.391 RESID 50 (L): 1.015 0.354 -0.558 -0.978 2.392 0.118 RESID 51 (L): -1.667 0.664 0.304 -0.687 1.017 -0.070 RESID 52 (L): -2.170 0.420 -2.161 -0.746 -1.643 -0.284 RESID 53 (G): -1.268 ----- 3.153 0.197 ----- 0.083 RESID 54 (I): 2.261 1.124 ----- -0.615 1.075 0.788 RESID 55 (P): ----- 0.464 -1.470 -0.152 0.175 ----- RESID 56 (T): -4.133 -0.428 -2.154 -0.558 -0.907 -1.409 RESID 57 (W): 4.931 -1.905 -2.648 -0.929 2.495 -0.016 RESID 58 (Y): -3.860 0.340 -1.278 -1.440 -0.705 -2.528 RESID 59 (Y): -6.945 -0.592 1.401 2.321 -4.893 -0.226 RESID 60 (G): -4.825 ----- 0.275 0.405 ----- 0.119 RESID 61 (E): 2.806 -0.400 0.436 1.379 -3.643 0.311 RESID 62 (A): -0.214 -0.564 -0.828 0.173 0.952 0.043 RESID 63 (Q): 1.969 -0.367 -0.640 2.556 ----- -2.386 RESID 64 (C): 2.202 -0.044 -1.409 -0.329 0.380 0.357 RESID 65 (D): 0.927 -0.030 0.703 0.079 0.543 -1.399 RESID 66 (W): 2.287 0.053 -0.686 1.667 0.283 -0.274 RESID 67 (D): -0.015 -0.586 1.076 -0.068 1.454 -0.091 RESID 68 (D): -2.567 -0.121 -0.164 0.145 -0.272 -0.204 RESID 69 (F): 2.755 0.036 1.106 -0.183 1.574 0.303 RESID 70 (F): 2.258 0.755 -0.212 -3.457 -0.762 0.409 RESID 71 (P): ----- -0.071 1.623 1.286 -0.073 ----- RESID 72 (T): 1.307 -0.184 0.067 0.907 -1.340 -0.081 RESID 73 (L): 1.238 0.006 -0.235 -0.171 1.614 0.064 RESID 74 (E): -4.709 -0.338 -0.576 -0.951 1.017 -0.558 RESID 75 (E): -0.971 -0.050 0.930 0.511 -0.297 -0.407 RESID 76 (I): 2.572 -0.117 -0.597 -0.007 0.448 0.311 RESID 77 (D): 1.384 0.364 1.721 -0.762 -0.726 0.046 RESID 78 (F): 1.552 -0.531 0.014 2.642 0.351 0.338 RESID 79 (N): 0.544 -0.095 0.310 1.244 0.589 0.198 RESID 80 (G): 0.455 ----- -0.295 0.141 ----- -0.168 RESID 81 (K): -1.543 0.676 0.146 -0.951 0.182 0.486 RESID 82 (L): 3.942 0.223 -0.760 -0.570 1.255 -0.422 RESID 83 (V): 0.798 0.482 -0.728 -0.900 0.160 -0.140 RESID 84 (A): 1.416 -0.094 -0.084 -0.089 0.807 0.006 RESID 85 (L): 2.376 -0.039 -1.485 -0.646 0.124 2.318 RESID 86 (F): -2.566 0.264 -0.105 -0.670 1.191 -0.064 RESID 87 (G): -0.968 ----- -1.247 0.339 ----- -0.187 RESID 88 (C): -4.958 0.732 0.189 -1.105 0.272 -2.482 RESID 89 (G): 0.615 ----- 1.830 1.658 ----- 0.482 RESID 90 (D): 4.185 0.806 0.302 -1.182 0.219 0.260 RESID 91 (Q): -1.171 -0.000 -3.502 -0.666 1.147 0.580 RESID 92 (E): -1.248 0.537 -0.683 -1.609 1.389 0.732 RESID 93 (D): 3.381 -0.242 -1.955 -0.474 -1.348 0.063 RESID 94 (Y): -3.521 -0.183 -0.346 0.213 0.584 -0.902 RESID 95 (A): -1.123 -0.043 1.724 1.040 1.169 -0.675 RESID 96 (E): 1.042 -0.285 -1.224 0.774 -0.056 0.719 RESID 97 (Y): 4.704 0.558 5.464 0.120 2.017 0.049 RESID 98 (F): 0.397 0.576 -1.095 -0.873 -0.962 0.065 RESID 99 (C): -3.226 0.031 0.443 2.705 -1.176 0.016 RESID 100 (D): -3.906 -0.273 1.501 0.877 0.560 -0.656 RESID 101 (A): -2.605 -0.061 -0.395 -0.037 0.135 1.049 RESID 102 (L): -3.579 -0.411 0.432 -0.191 1.246 -0.268 RESID 103 (G): -0.841 ----- -0.312 -1.023 ----- -0.894 RESID 104 (T): 0.759 -0.137 0.035 -0.136 -0.691 -0.001 RESID 105 (I): -2.888 -0.293 -0.042 1.178 -0.001 0.405 RESID 106 (R): 5.563 -0.309 -1.363 1.442 -2.160 -0.887 RESID 107 (D): 0.467 -0.141 -0.790 -0.473 -1.048 0.082 RESID 108 (I): -0.496 -0.158 0.652 0.376 0.303 -0.414 RESID 109 (I): -5.813 -0.139 0.154 0.348 -0.250 -0.924 RESID 110 (E): 3.622 0.041 0.304 1.843 0.077 0.625 RESID 111 (P): ----- 0.239 -0.655 0.405 -0.208 ----- RESID 112 (R): -1.991 0.080 -0.924 0.499 0.574 -1.031 RESID 113 (G): -0.061 ----- 0.310 0.348 ----- -0.360 RESID 114 (A): -1.241 -0.601 -0.606 0.941 -0.021 -0.404 RESID 115 (T): 1.002 -0.141 -0.446 0.027 -0.244 -0.924 RESID 116 (I): 0.867 0.170 1.641 0.323 -1.278 -0.085 RESID 117 (V): 2.290 -0.117 -0.736 0.463 -2.527 0.072 RESID 118 (G): 1.763 ----- 0.772 2.252 ----- 0.559 RESID 119 (H): -0.610 -0.039 0.846 -1.573 -1.240 0.752 RESID 120 (W): -1.024 1.110 0.212 -0.433 2.437 -0.568 RESID 121 (P): ----- 0.645 -0.537 0.876 -0.180 ----- RESID 122 (T): -2.247 0.012 0.374 -1.389 -0.101 -0.705 RESID 123 (A): 2.465 0.288 0.891 1.541 1.096 -1.142 RESID 124 (G): 6.308 ----- -1.176 0.516 ----- 0.586 RESID 125 (Y): 0.501 0.732 -1.093 -2.736 1.672 0.417 RESID 126 (H): 7.664 1.343 -1.607 -1.880 1.499 1.910 RESID 127 (F): 0.489 0.403 -4.039 -1.635 -0.704 0.737 RESID 128 (E): 0.548 0.175 -0.426 -1.369 1.644 -0.239 RESID 129 (A): 1.273 -0.205 -1.535 0.779 0.533 0.827 RESID 130 (S): -8.826 -0.143 1.769 -0.423 3.332 -0.297 RESID 131 (K): 6.972 -0.155 -0.676 0.680 -1.123 0.793 RESID 132 (G): -0.655 ----- -0.251 0.575 ----- 1.282 RESID 133 (L): -0.856 0.381 0.439 -0.524 -1.189 -0.427 RESID 134 (A): -2.124 -0.176 -0.472 -0.462 -1.285 0.153 RESID 135 (D): -1.846 -0.341 -0.301 0.063 -2.966 0.578 RESID 136 (D): -4.500 0.018 0.285 1.117 -0.218 -0.202 RESID 137 (D): 0.975 0.144 1.344 0.089 1.784 0.078 RESID 138 (H): -0.988 0.174 1.764 0.633 -1.126 -0.114 RESID 139 (F): 0.499 0.301 0.393 -0.652 3.046 0.380 RESID 140 (V): -0.460 -0.721 -2.102 -1.931 0.292 0.394 RESID 141 (G): 1.964 ----- -1.022 0.486 ----- -0.603 RESID 142 (L): -3.215 -0.781 -0.893 1.999 -1.498 -0.179 RESID 143 (A): -2.041 0.048 -0.064 -1.118 0.457 -2.382 RESID 144 (I): 3.346 -0.057 0.207 -3.416 -2.926 0.710 RESID 145 (D): -1.933 1.048 1.867 -1.451 -0.328 -0.360 RESID 146 (E): 3.263 0.365 0.712 -2.074 1.518 -0.342 RESID 147 (D): 6.238 0.054 3.760 2.731 1.088 0.688 RESID 148 (R): -5.754 -0.147 3.055 -1.074 1.104 1.840 RESID 149 (Q): -2.683 1.277 1.653 -2.974 3.914 -0.644 RESID 150 (P): ----- 0.084 3.572 2.307 -1.610 ----- RESID 151 (E): 3.631 -0.095 -0.244 1.825 -4.165 1.080 RESID 152 (L): -0.497 -0.013 -0.129 0.116 0.545 -1.141 RESID 153 (T): 1.992 -0.195 -1.846 0.347 0.984 -0.807 RESID 154 (A): 1.373 -0.314 1.224 2.161 -1.250 0.503 RESID 155 (E): 0.102 0.299 -0.646 -0.970 0.332 0.338 RESID 156 (R): 1.369 0.098 -1.695 1.018 0.694 -0.317 RESID 157 (V): -2.516 -0.223 -0.540 0.996 0.437 0.900 RESID 158 (E): -2.834 -0.012 0.710 -0.176 -0.339 -0.342 RESID 159 (K): -0.371 0.082 0.549 0.649 1.183 0.189 RESID 160 (W): 3.213 -0.132 0.283 1.234 -0.450 0.895 RESID 161 (V): -1.127 0.281 1.282 0.336 -0.916 0.461 RESID 162 (K): 4.325 0.128 -0.120 0.383 0.327 -0.410 RESID 163 (Q): 3.951 0.090 1.659 1.576 0.234 0.620 RESID 164 (I): -3.088 0.464 0.536 0.455 0.693 1.061 RESID 165 (S): 3.093 -0.014 0.119 0.357 -0.237 -0.134 RESID 166 (E): 2.683 0.083 2.214 1.108 -0.032 -0.177 RESID 167 (E): 2.029 -0.071 0.656 1.784 0.699 0.784 RESID 168 (L): -1.709 -0.124 -0.562 -0.225 1.086 0.418 RESID 169 (H): 0.672 0.070 0.290 -0.753 -0.962 -0.216 RESID 170 (L): -0.345 -0.191 0.404 1.619 0.378 0.154 RESID 171 (D): -3.277 0.121 0.103 -1.486 -0.726 0.370 RESID 172 (E): 2.223 0.077 0.433 -0.033 0.355 -0.520 RESID 173 (I): 0.757 0.049 -0.081 -0.213 0.180 0.100 RESID 174 (L): 3.802 0.030 0.222 -0.930 0.091 -0.028 RESID 175 (N): 0.027 -0.014 -0.722 1.362 0.168 -0.173 DATA CS_STAT_INFO N RMS: 3.496 ppm Count: 168 Average Difference: -0.064 +/- 3.506 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 189 Average Difference: -0.062 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 1.308 ppm Count: 173 Average Difference: 0.032 +/- 1.311 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 174 Average Difference: -0.069 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 158 Average Difference: -0.076 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.798 ppm Count: 168 Average Difference: -0.046 +/- 0.799 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.849 -0.597 RESID 2 (A): C 174.479 174.479 177.959 -3.480 RESID 2 (A): CA 53.468 53.468 51.415 2.053 RESID 2 (A): CB 19.167 19.167 20.462 -1.295 RESID 3 (I): N 116.571 116.571 114.823 1.748 RESID 3 (I): HA 4.545 4.545 4.273 0.272 RESID 3 (I): C 175.806 175.806 175.758 0.048 RESID 3 (I): CA 63.195 63.195 62.419 0.776 RESID 3 (I): CB 39.410 39.410 38.527 0.883 RESID 3 (I): H 8.456 8.456 8.122 0.334 RESID 4 (T): N 115.734 115.734 117.434 -1.700 RESID 4 (T): HA 5.124 5.124 5.167 -0.043 RESID 4 (T): C 172.410 172.410 173.635 -1.225 RESID 4 (T): CA 61.724 61.724 61.153 0.571 RESID 4 (T): CB 70.059 70.059 70.810 -0.751 RESID 4 (T): H 8.244 8.244 7.982 0.262 RESID 5 (G): N 116.016 116.016 112.481 3.535 RESID 5 (G): C 171.077 171.077 172.326 -1.249 RESID 5 (G): CA 43.509 43.509 43.157 0.352 RESID 5 (G): H 8.554 8.554 8.901 -0.347 RESID 6 (I): N 126.504 126.504 126.442 0.062 RESID 6 (I): HA 5.451 5.451 4.935 0.516 RESID 6 (I): C 175.245 175.245 174.911 0.334 RESID 6 (I): CA 59.918 59.918 60.533 -0.615 RESID 6 (I): CB 38.208 38.208 38.051 0.157 RESID 6 (I): H 8.719 8.719 8.977 -0.258 RESID 7 (F): N 127.559 127.559 127.041 0.518 RESID 7 (F): HA 5.613 5.613 5.212 0.401 RESID 7 (F): C 174.634 174.634 175.336 -0.702 RESID 7 (F): CA 55.663 55.663 56.697 -1.034 RESID 7 (F): CB 41.688 41.688 40.184 1.504 RESID 7 (F): H 9.609 9.609 9.508 0.101 RESID 8 (F): N 120.006 120.006 121.042 -1.036 RESID 8 (F): HA 6.224 6.224 5.187 1.037 RESID 8 (F): C 171.212 171.212 174.396 -3.184 RESID 8 (F): CA 54.679 54.679 55.059 -0.379 RESID 8 (F): CB 43.521 43.521 41.095 2.426 RESID 8 (F): H 8.545 8.545 8.826 -0.281 RESID 9 (G): N 109.650 109.650 111.308 -1.658 RESID 9 (G): C 172.512 172.512 172.921 -0.409 RESID 9 (G): CA 44.318 44.318 44.080 0.238 RESID 9 (G): H 7.701 7.701 7.773 -0.072 RESID 10 (S): N 115.953 115.953 116.154 -0.201 RESID 10 (S): HA 5.001 5.001 4.625 0.376 RESID 10 (S): C 173.439 173.439 172.299 1.140 RESID 10 (S): CA 58.308 58.308 57.854 0.454 RESID 10 (S): CB 66.423 66.423 66.736 -0.313 RESID 10 (S): H 8.634 8.634 7.972 0.662 RESID 11 (D): N 104.000 104.000 119.072 -15.072 RESID 11 (D): HA 4.974 4.974 4.690 0.284 RESID 11 (D): C 179.108 179.108 176.959 2.149 RESID 11 (D): CA 55.549 55.549 55.355 0.194 RESID 11 (D): CB 40.100 40.100 41.017 -0.917 RESID 11 (D): H 11.201 11.201 8.596 2.605 RESID 12 (T): N 112.000 112.000 111.388 0.612 RESID 12 (T): HA 4.804 4.804 4.604 0.200 RESID 12 (T): C 175.080 175.080 175.158 -0.078 RESID 12 (T): CA 60.237 60.237 62.899 -2.662 RESID 12 (T): CB 68.567 68.567 69.739 -1.172 RESID 12 (T): H 9.311 9.311 8.273 1.038 RESID 13 (G): N 112.221 112.221 110.575 1.646 RESID 13 (G): C 176.690 176.690 175.164 1.526 RESID 13 (G): CA 46.300 46.300 45.381 0.919 RESID 13 (G): H 8.000 8.000 8.162 -0.162 RESID 14 (N): N 128.520 128.520 118.717 9.803 RESID 14 (N): HA 4.626 4.626 4.535 0.091 RESID 14 (N): C 178.888 178.888 176.916 1.972 RESID 14 (N): CA 57.064 57.064 55.733 1.331 RESID 14 (N): CB 36.834 36.834 38.873 -2.039 RESID 14 (N): H 11.112 11.112 8.167 2.945 RESID 15 (T): N 122.550 122.550 117.536 5.014 RESID 15 (T): HA 4.369 4.369 4.088 0.281 RESID 15 (T): C 176.786 176.786 175.881 0.905 RESID 15 (T): CA 67.325 67.325 65.792 1.533 RESID 15 (T): CB 67.961 67.961 68.575 -0.614 RESID 15 (T): H 11.327 11.327 7.785 3.542 RESID 16 (E): N 120.578 120.578 122.530 -1.952 RESID 16 (E): HA 2.287 2.287 3.167 -0.880 RESID 16 (E): C 176.642 176.642 177.992 -1.350 RESID 16 (E): CA 59.069 59.069 59.665 -0.596 RESID 16 (E): CB 28.377 28.377 29.087 -0.710 RESID 16 (E): H 6.590 6.590 8.167 -1.577 RESID 17 (N): N 118.000 118.000 117.853 0.147 RESID 17 (N): HA 4.310 4.310 4.428 -0.118 RESID 17 (N): C 178.255 178.255 177.724 0.531 RESID 17 (N): CA 56.301 56.301 55.882 0.419 RESID 17 (N): CB 37.638 37.638 38.089 -0.451 RESID 17 (N): H 7.705 7.705 7.527 0.178 RESID 18 (I): N 119.430 119.430 120.265 -0.835 RESID 18 (I): HA 3.652 3.652 3.749 -0.097 RESID 18 (I): C 177.564 177.564 177.711 -0.147 RESID 18 (I): CA 62.500 62.500 63.277 -0.777 RESID 18 (I): CB 34.551 34.551 36.430 -1.879 RESID 18 (I): H 8.141 8.141 7.402 0.739 RESID 19 (A): N 123.208 123.208 122.765 0.443 RESID 19 (A): HA 3.669 3.669 3.877 -0.208 RESID 19 (A): C 178.888 178.888 179.731 -0.843 RESID 19 (A): CA 55.655 55.655 55.642 0.013 RESID 19 (A): CB 18.815 18.815 18.326 0.489 RESID 19 (A): H 8.304 8.304 8.120 0.184 RESID 20 (K): N 116.460 116.460 118.407 -1.947 RESID 20 (K): HA 3.816 3.816 4.032 -0.216 RESID 20 (K): C 179.666 179.666 179.163 0.503 RESID 20 (K): CA 59.822 59.822 58.838 0.984 RESID 20 (K): CB 32.098 32.098 31.953 0.145 RESID 20 (K): H 7.722 7.722 8.052 -0.330 RESID 21 (M): N 123.880 123.880 118.925 4.955 RESID 21 (M): HA 3.946 3.946 4.037 -0.091 RESID 21 (M): C 179.435 179.435 178.627 0.808 RESID 21 (M): CA 59.662 59.662 59.636 0.026 RESID 21 (M): CB 34.262 34.262 32.476 1.786 RESID 21 (M): H 8.336 8.336 8.244 0.092 RESID 22 (I): N 122.065 122.065 120.457 1.608 RESID 22 (I): HA 3.245 3.245 3.574 -0.329 RESID 22 (I): C 177.592 177.592 178.057 -0.465 RESID 22 (I): CA 65.724 65.724 65.534 0.190 RESID 22 (I): CB 37.677 37.677 37.590 0.087 RESID 22 (I): H 8.500 8.500 8.271 0.229 RESID 23 (Q): N 119.264 119.264 119.740 -0.476 RESID 23 (Q): HA 3.444 3.444 3.841 -0.397 RESID 23 (Q): C 177.017 177.017 178.266 -1.249 RESID 23 (Q): CA 59.691 59.691 59.460 0.231 RESID 23 (Q): CB 27.848 27.848 28.509 -0.661 RESID 23 (Q): H 7.985 7.985 8.372 -0.387 RESID 24 (K): N 118.970 118.970 118.065 0.905 RESID 24 (K): HA 3.920 3.920 4.024 -0.104 RESID 24 (K): C 178.427 178.427 179.171 -0.744 RESID 24 (K): CA 59.160 59.160 58.597 0.562 RESID 24 (K): CB 32.364 32.364 31.977 0.387 RESID 24 (K): H 7.942 7.942 8.146 -0.204 RESID 25 (Q): N 118.400 118.400 117.113 1.287 RESID 25 (Q): HA 4.003 4.003 4.119 -0.116 RESID 25 (Q): C 178.226 178.226 177.944 0.282 RESID 25 (Q): CA 58.083 58.083 57.895 0.188 RESID 25 (Q): CB 28.910 28.910 29.062 -0.152 RESID 25 (Q): H 7.636 7.636 7.552 0.084 RESID 26 (L): N 119.080 119.080 117.077 2.003 RESID 26 (L): HA 4.019 4.019 4.283 -0.264 RESID 26 (L): C 177.247 177.247 176.848 0.399 RESID 26 (L): CA 57.069 57.069 56.084 0.985 RESID 26 (L): CB 43.149 43.149 43.016 0.133 RESID 26 (L): H 8.098 8.098 7.758 0.340 RESID 27 (G): N 107.750 107.750 105.562 2.188 RESID 27 (G): C 175.231 175.231 173.599 1.632 RESID 27 (G): CA 44.060 44.060 44.647 -0.587 RESID 27 (G): H 8.050 8.050 7.896 0.154 RESID 28 (K): N 125.187 125.187 123.043 2.144 RESID 28 (K): HA 4.223 4.223 4.321 -0.098 RESID 28 (K): C 176.372 176.372 177.071 -0.699 RESID 28 (K): CA 58.929 58.929 58.312 0.617 RESID 28 (K): CB 32.098 32.098 32.513 -0.415 RESID 28 (K): H 8.786 8.786 8.635 0.151 RESID 29 (D): N 115.960 115.960 116.546 -0.586 RESID 29 (D): HA 4.575 4.575 4.529 0.046 RESID 29 (D): C 176.437 176.437 177.642 -1.205 RESID 29 (D): CA 55.210 55.210 56.426 -1.216 RESID 29 (D): CB 39.802 39.802 40.788 -0.987 RESID 29 (D): H 8.919 8.919 8.443 0.476 RESID 30 (V): N 120.609 120.609 117.511 3.098 RESID 30 (V): HA 4.056 4.056 3.972 0.084 RESID 30 (V): C 174.656 174.656 174.934 -0.278 RESID 30 (V): CA 63.720 63.720 63.570 0.150 RESID 30 (V): CB 32.838 32.838 32.708 0.130 RESID 30 (V): H 7.573 7.573 7.499 0.074 RESID 31 (A): N 123.100 123.100 119.300 3.800 RESID 31 (A): HA 5.531 5.531 5.211 0.320 RESID 31 (A): C 175.174 175.174 174.671 0.503 RESID 31 (A): CA 50.162 50.162 50.714 -0.552 RESID 31 (A): CB 23.331 23.331 22.670 0.661 RESID 31 (A): H 7.951 7.951 8.045 -0.094 RESID 32 (D): N 121.576 121.576 121.549 0.027 RESID 32 (D): HA 4.869 4.869 5.121 -0.252 RESID 32 (D): C 174.771 174.771 174.486 0.285 RESID 32 (D): CA 52.412 52.412 52.592 -0.180 RESID 32 (D): CB 43.787 43.787 45.034 -1.247 RESID 32 (D): H 8.175 8.175 8.693 -0.518 RESID 33 (V): N 120.428 120.428 124.032 -3.604 RESID 33 (V): HA 4.657 4.657 4.693 -0.036 RESID 33 (V): C 174.252 174.252 175.123 -0.871 RESID 33 (V): CA 61.303 61.303 62.516 -1.213 RESID 33 (V): CB 33.876 33.876 32.737 1.139 RESID 33 (V): H 8.397 8.397 8.535 -0.138 RESID 34 (H): N 125.285 125.285 126.494 -1.209 RESID 34 (H): HA 4.553 4.553 4.917 -0.364 RESID 34 (H): C 171.920 171.920 172.298 -0.378 RESID 34 (H): CA 53.571 53.571 55.049 -1.478 RESID 34 (H): CB 33.420 33.420 34.296 -0.876 RESID 34 (H): H 8.945 8.945 9.352 -0.407 RESID 35 (D): N 124.120 124.120 119.906 4.214 RESID 35 (D): HA 3.297 3.297 4.768 -1.471 RESID 35 (D): C 179.780 179.780 176.261 3.519 RESID 35 (D): CA 51.756 51.756 52.330 -0.573 RESID 35 (D): CB 41.396 41.396 43.051 -1.655 RESID 35 (D): H 8.589 8.589 8.709 -0.120 RESID 36 (I): N 106.681 106.681 126.078 -19.397 RESID 36 (I): HA 3.554 3.554 3.259 0.295 RESID 36 (I): C 175.404 175.404 175.685 -0.281 RESID 36 (I): CA 59.350 59.350 61.667 -2.317 RESID 36 (I): CB 39.271 39.271 37.054 2.217 RESID 36 (I): H 9.705 9.705 8.521 1.184 RESID 37 (A): N 123.095 123.095 119.556 3.539 RESID 37 (A): HA 4.089 4.089 4.007 0.082 RESID 37 (A): C 178.140 178.140 178.575 -0.435 RESID 37 (A): CA 53.616 53.616 54.074 -0.458 RESID 37 (A): CB 19.346 19.346 18.731 0.615 RESID 37 (A): H 8.261 8.261 7.847 0.414 RESID 38 (K): N 115.312 115.312 118.029 -2.717 RESID 38 (K): HA 4.611 4.611 4.290 0.321 RESID 38 (K): C 176.498 176.498 176.933 -0.435 RESID 38 (K): CA 54.147 54.147 56.788 -2.641 RESID 38 (K): CB 33.426 33.426 33.295 0.131 RESID 38 (K): H 7.437 7.437 7.782 -0.345 RESID 39 (S): N 115.623 115.623 114.903 0.720 RESID 39 (S): HA 5.019 5.019 4.441 0.578 RESID 39 (S): C 171.402 171.402 173.415 -2.013 RESID 39 (S): CA 58.929 58.929 59.855 -0.926 RESID 39 (S): CB 65.538 65.538 64.007 1.530 RESID 39 (S): H 7.051 7.051 7.462 -0.411 RESID 40 (S): N 118.860 118.860 115.441 3.419 RESID 40 (S): HA 5.025 5.025 4.904 0.121 RESID 40 (S): C 174.741 174.741 174.819 -0.078 RESID 40 (S): CA 56.003 56.003 56.912 -0.909 RESID 40 (S): CB 67.416 67.416 66.287 1.129 RESID 40 (S): H 9.377 9.377 8.321 1.056 RESID 41 (K): N 122.504 122.504 122.926 -0.422 RESID 41 (K): HA 3.738 3.738 4.039 -0.301 RESID 41 (K): C 177.391 177.391 178.415 -1.024 RESID 41 (K): CA 60.973 60.973 59.772 1.201 RESID 41 (K): CB 33.307 33.307 32.448 0.859 RESID 41 (K): H 9.098 9.098 8.819 0.279 RESID 42 (E): N 115.836 115.836 115.399 0.437 RESID 42 (E): HA 4.128 4.128 4.154 -0.026 RESID 42 (E): C 178.773 178.773 177.941 0.832 RESID 42 (E): CA 59.992 59.992 58.129 1.863 RESID 42 (E): CB 28.644 28.644 29.334 -0.690 RESID 42 (E): H 8.839 8.839 8.663 0.176 RESID 43 (D): N 119.589 119.589 120.858 -1.269 RESID 43 (D): HA 4.486 4.486 4.548 -0.062 RESID 43 (D): C 177.564 177.564 177.980 -0.416 RESID 43 (D): CA 57.601 57.601 56.527 1.074 RESID 43 (D): CB 40.806 40.806 41.008 -0.202 RESID 43 (D): H 7.794 7.794 7.613 0.181 RESID 44 (L): N 118.745 118.745 119.669 -0.924 RESID 44 (L): HA 3.971 3.971 4.330 -0.359 RESID 44 (L): C 178.600 178.600 179.025 -0.425 RESID 44 (L): CA 59.882 59.882 58.337 1.545 RESID 44 (L): CB 42.724 42.724 42.222 0.502 RESID 44 (L): H 6.854 6.854 7.665 -0.811 RESID 45 (E): N 114.280 114.280 118.753 -4.473 RESID 45 (E): HA 3.627 3.627 3.974 -0.347 RESID 45 (E): C 176.988 176.988 178.448 -1.460 RESID 45 (E): CA 58.676 58.676 58.886 -0.210 RESID 45 (E): CB 30.238 30.238 29.149 1.089 RESID 45 (E): H 7.571 7.571 7.726 -0.155 RESID 46 (A): N 118.860 118.860 121.420 -2.560 RESID 46 (A): HA 4.038 4.038 4.109 -0.071 RESID 46 (A): C 176.901 176.901 177.968 -1.067 RESID 46 (A): CA 53.319 53.319 53.236 0.083 RESID 46 (A): CB 19.081 19.081 18.844 0.237 RESID 46 (A): H 7.026 7.026 7.432 -0.406 RESID 47 (Y): N 115.674 115.674 116.636 -0.962 RESID 47 (Y): HA 4.731 4.731 4.467 0.264 RESID 47 (Y): C 175.807 175.807 175.751 0.056 RESID 47 (Y): CA 57.607 57.607 59.870 -2.263 RESID 47 (Y): CB 41.662 41.662 39.776 1.886 RESID 47 (Y): H 7.277 7.277 7.559 -0.282 RESID 48 (D): N 121.598 121.598 120.754 0.844 RESID 48 (D): HA 4.908 4.908 4.947 -0.039 RESID 48 (D): C 175.030 175.030 175.322 -0.292 RESID 48 (D): CA 55.208 55.208 54.667 0.541 RESID 48 (D): CB 41.646 41.646 42.904 -1.258 RESID 48 (D): H 9.546 9.546 8.592 0.954 RESID 49 (I): N 119.608 119.608 120.374 -0.766 RESID 49 (I): HA 5.294 5.294 5.105 0.189 RESID 49 (I): C 175.059 175.059 174.537 0.522 RESID 49 (I): CA 60.530 60.530 60.313 0.217 RESID 49 (I): CB 40.068 40.068 39.907 0.161 RESID 49 (I): H 7.331 7.331 7.692 -0.361 RESID 50 (L): N 127.901 127.901 127.207 0.694 RESID 50 (L): HA 5.660 5.660 5.251 0.409 RESID 50 (L): C 174.598 174.598 175.286 -0.688 RESID 50 (L): CA 52.819 52.819 53.774 -0.955 RESID 50 (L): CB 48.037 48.037 44.821 3.216 RESID 50 (L): H 9.095 9.095 9.068 0.027 RESID 51 (L): N 123.440 123.440 124.985 -1.545 RESID 51 (L): HA 6.032 6.032 5.344 0.688 RESID 51 (L): C 175.894 175.894 175.354 0.540 RESID 51 (L): CA 53.311 53.311 54.102 -0.791 RESID 51 (L): CB 44.318 44.318 44.365 -0.047 RESID 51 (L): H 9.275 9.275 9.447 -0.172 RESID 52 (L): N 123.320 123.320 125.475 -2.155 RESID 52 (L): HA 5.656 5.656 5.242 0.414 RESID 52 (L): C 173.763 173.763 175.750 -1.987 RESID 52 (L): CA 52.877 52.877 53.638 -0.761 RESID 52 (L): CB 41.486 41.486 43.675 -2.189 RESID 52 (L): H 9.024 9.024 9.276 -0.252 RESID 53 (G): N 110.739 110.739 111.843 -1.104 RESID 53 (G): C 174.530 174.530 171.484 3.046 RESID 53 (G): CA 42.989 42.989 42.951 0.038 RESID 53 (G): H 9.283 9.283 9.290 -0.007 RESID 54 (I): N 126.032 126.032 123.852 2.180 RESID 54 (I): HA 5.206 5.206 4.046 1.160 RESID 54 (I): CA 56.007 56.007 56.906 -0.899 RESID 54 (I): CB 42.990 42.990 41.747 1.243 RESID 54 (I): H 9.136 9.136 8.572 0.564 RESID 55 (P): HA 5.317 5.317 4.835 0.482 RESID 55 (P): C 174.771 174.771 176.256 -1.485 RESID 55 (P): CA 61.748 61.748 62.024 -0.276 RESID 55 (P): CB 33.014 33.014 32.764 0.250 RESID 56 (T): N 113.710 113.710 116.650 -2.940 RESID 56 (T): HA 4.582 4.582 4.824 -0.242 RESID 56 (T): C 171.719 171.719 173.871 -2.152 RESID 56 (T): CA 62.383 62.383 62.324 0.059 RESID 56 (T): CB 69.692 69.692 70.629 -0.937 RESID 56 (T): H 6.599 6.599 7.601 -1.002 RESID 57 (W): N 130.050 130.050 124.813 5.237 RESID 57 (W): HA 2.626 2.626 4.561 -1.935 RESID 57 (W): C 172.611 172.611 175.286 -2.675 RESID 57 (W): CA 56.275 56.275 57.304 -1.029 RESID 57 (W): CB 34.754 34.754 32.181 2.573 RESID 57 (W): H 8.865 8.865 8.883 -0.018 RESID 58 (Y): N 112.793 112.793 115.431 -2.638 RESID 58 (Y): HA 4.216 4.216 3.869 0.347 RESID 58 (Y): C 173.619 173.619 174.279 -0.660 RESID 58 (Y): CA 59.200 59.200 60.797 -1.597 RESID 58 (Y): CB 36.200 36.200 37.116 -0.916 RESID 58 (Y): H 5.730 5.730 8.274 -2.544 RESID 59 (Y): N 112.220 112.220 119.563 -7.343 RESID 59 (Y): HA 3.395 3.395 4.180 -0.785 RESID 59 (Y): C 175.865 175.865 174.899 0.966 RESID 59 (Y): CA 59.460 59.460 57.276 2.184 RESID 59 (Y): CB 33.610 33.610 39.048 -5.438 RESID 59 (Y): H 7.661 7.661 7.804 -0.143 RESID 60 (G): N 104.550 104.550 110.841 -6.291 RESID 60 (G): C 174.483 174.483 174.664 -0.181 RESID 60 (G): CA 46.178 46.178 45.570 0.608 RESID 60 (G): H 8.142 8.142 8.421 -0.280 RESID 61 (E): N 120.991 120.991 120.198 0.793 RESID 61 (E): HA 4.438 4.438 4.657 -0.219 RESID 61 (E): C 175.548 175.548 175.785 -0.237 RESID 61 (E): CA 55.476 55.476 54.786 0.690 RESID 61 (E): CB 30.500 30.500 31.890 -1.389 RESID 61 (E): H 8.307 8.307 8.192 0.115 RESID 62 (A): N 122.750 122.750 123.282 -0.532 RESID 62 (A): HA 4.206 4.206 4.444 -0.238 RESID 62 (A): C 176.671 176.671 177.418 -0.747 RESID 62 (A): CA 51.810 51.810 52.014 -0.204 RESID 62 (A): CB 21.206 21.206 20.088 1.118 RESID 62 (A): H 8.722 8.722 8.617 0.105 RESID 63 (Q): N 120.579 120.579 118.902 1.677 RESID 63 (Q): HA 3.886 3.886 4.070 -0.184 RESID 63 (Q): C 176.757 176.757 177.106 -0.349 RESID 63 (Q): CA 57.609 57.609 56.210 1.399 RESID 63 (Q): H 6.302 6.302 8.688 -2.386 RESID 64 (C): N 125.487 125.487 124.282 1.205 RESID 64 (C): HA 4.111 4.111 4.089 0.022 RESID 64 (C): C 174.972 174.972 176.621 -1.649 RESID 64 (C): CA 61.489 61.489 62.022 -0.533 RESID 64 (C): CB 27.582 27.582 27.819 -0.237 RESID 64 (C): H 9.091 9.091 8.675 0.416 RESID 65 (D): N 120.298 120.298 120.132 0.166 RESID 65 (D): HA 4.399 4.399 4.493 -0.094 RESID 65 (D): C 179.000 179.000 178.368 0.632 RESID 65 (D): CA 58.132 58.132 57.006 1.126 RESID 65 (D): CB 41.223 41.223 40.567 0.656 RESID 65 (D): H 7.093 7.093 8.474 -1.381 RESID 66 (W): N 122.608 122.608 121.080 1.528 RESID 66 (W): HA 4.216 4.216 4.003 0.213 RESID 66 (W): C 176.930 176.930 177.575 -0.645 RESID 66 (W): CA 60.523 60.523 59.647 0.876 RESID 66 (W): CB 29.961 29.961 29.352 0.609 RESID 66 (W): H 7.394 7.394 8.454 -1.060 RESID 67 (D): N 118.860 118.860 118.040 0.820 RESID 67 (D): HA 3.525 3.525 3.756 -0.231 RESID 67 (D): C 179.579 179.579 177.932 1.647 RESID 67 (D): CA 57.341 57.341 57.142 0.199 RESID 67 (D): CB 42.400 42.400 40.774 1.626 RESID 67 (D): H 8.087 8.087 8.128 -0.041 RESID 68 (D): N 116.220 116.220 118.638 -2.418 RESID 68 (D): HA 4.356 4.356 4.446 -0.090 RESID 68 (D): C 176.873 176.873 177.342 -0.469 RESID 68 (D): CA 56.255 56.255 56.235 0.020 RESID 68 (D): CB 40.807 40.807 41.077 -0.270 RESID 68 (D): H 8.056 8.056 7.901 0.155 RESID 69 (F): N 120.493 120.493 118.136 2.357 RESID 69 (F): HA 4.363 4.363 4.326 0.037 RESID 69 (F): C 177.103 177.103 176.045 1.058 RESID 69 (F): CA 58.929 58.929 59.238 -0.309 RESID 69 (F): CB 41.530 41.530 39.750 1.780 RESID 69 (F): H 7.659 7.659 7.416 0.243 RESID 70 (F): N 122.293 122.293 120.022 2.271 RESID 70 (F): HA 5.018 5.018 4.274 0.744 RESID 70 (F): C 174.396 174.396 174.689 -0.293 RESID 70 (F): CA 59.123 59.123 61.961 -2.838 RESID 70 (F): CB 34.755 34.755 35.442 -0.687 RESID 70 (F): H 8.197 8.197 8.062 0.135 RESID 71 (P): HA 4.398 4.398 4.353 0.045 RESID 71 (P): C 179.118 179.118 177.339 1.779 RESID 71 (P): CA 66.367 66.367 65.793 0.574 RESID 71 (P): CB 30.930 30.930 31.094 -0.164 RESID 72 (T): N 114.461 114.461 113.925 0.536 RESID 72 (T): HA 3.816 3.816 3.943 -0.127 RESID 72 (T): C 176.498 176.498 176.543 -0.045 RESID 72 (T): CA 65.803 65.803 65.331 0.472 RESID 72 (T): CB 67.203 67.203 68.157 -0.954 RESID 72 (T): H 7.534 7.534 7.544 -0.010 RESID 73 (L): N 124.812 124.812 123.056 1.756 RESID 73 (L): HA 4.090 4.090 4.124 -0.034 RESID 73 (L): C 177.996 177.996 178.749 -0.753 RESID 73 (L): CA 58.151 58.151 58.207 -0.056 RESID 73 (L): CB 43.786 43.786 42.148 1.638 RESID 73 (L): H 8.123 8.123 8.148 -0.025 RESID 74 (E): N 111.877 111.877 118.209 -6.332 RESID 74 (E): HA 3.825 3.825 4.212 -0.387 RESID 74 (E): C 176.930 176.930 177.822 -0.892 RESID 74 (E): CA 57.675 57.675 58.660 -0.985 RESID 74 (E): CB 30.021 30.021 29.425 0.596 RESID 74 (E): H 7.933 7.933 8.328 -0.395 RESID 75 (E): N 116.571 116.571 117.113 -0.542 RESID 75 (E): HA 4.347 4.347 4.297 0.050 RESID 75 (E): C 177.045 177.045 176.494 0.551 RESID 75 (E): CA 56.026 56.026 56.497 -0.471 RESID 75 (E): CB 30.509 30.509 30.763 -0.254 RESID 75 (E): H 7.659 7.659 7.790 -0.131 RESID 76 (I): N 123.080 123.080 120.145 2.935 RESID 76 (I): HA 3.777 3.777 3.828 -0.051 RESID 76 (I): C 174.656 174.656 175.202 -0.546 RESID 76 (I): CA 62.074 62.074 61.856 0.218 RESID 76 (I): CB 39.005 39.005 38.709 0.297 RESID 76 (I): H 7.468 7.468 7.291 0.177 RESID 77 (D): N 126.540 126.540 124.214 2.326 RESID 77 (D): HA 4.813 4.813 4.542 0.271 RESID 77 (D): C 176.614 176.614 174.842 1.772 RESID 77 (D): CA 53.141 53.141 53.597 -0.456 RESID 77 (D): CB 40.865 40.865 42.048 -1.183 RESID 77 (D): H 8.605 8.605 8.592 0.013 RESID 78 (F): N 124.583 124.583 121.998 2.585 RESID 78 (F): HA 4.160 4.160 4.666 -0.506 RESID 78 (F): C 175.347 175.347 175.167 0.180 RESID 78 (F): CA 59.142 59.142 56.832 2.310 RESID 78 (F): CB 40.168 40.168 39.879 0.289 RESID 78 (F): H 8.053 8.053 7.783 0.270 RESID 79 (N): N 121.321 121.321 119.283 2.038 RESID 79 (N): HA 4.517 4.517 4.554 -0.037 RESID 79 (N): C 176.815 176.815 176.649 0.166 RESID 79 (N): CA 56.452 56.452 54.043 2.409 RESID 79 (N): CB 38.739 38.739 37.977 0.762 RESID 79 (N): H 8.695 8.695 8.433 0.262 RESID 80 (G): N 114.150 114.150 113.199 0.951 RESID 80 (G): C 174.195 174.195 174.917 -0.722 RESID 80 (G): CA 45.646 45.646 45.550 0.096 RESID 80 (G): H 8.646 8.646 8.631 0.015 RESID 81 (K): N 119.318 119.318 120.863 -1.545 RESID 81 (K): HA 5.037 5.037 4.306 0.731 RESID 81 (K): C 176.268 176.268 176.203 0.065 RESID 81 (K): CA 55.996 55.996 56.606 -0.610 RESID 81 (K): CB 33.955 33.955 33.892 0.063 RESID 81 (K): H 8.295 8.295 7.843 0.452 RESID 82 (L): N 127.000 127.000 122.592 4.408 RESID 82 (L): HA 5.230 5.230 5.112 0.118 RESID 82 (L): C 175.347 175.347 176.024 -0.677 RESID 82 (L): CA 53.804 53.804 54.141 -0.337 RESID 82 (L): CB 44.151 44.151 43.180 0.971 RESID 82 (L): H 8.407 8.407 8.804 -0.397 RESID 83 (V): N 121.665 121.665 120.698 0.967 RESID 83 (V): HA 5.840 5.840 5.413 0.427 RESID 83 (V): C 173.417 173.417 174.169 -0.752 RESID 83 (V): CA 59.202 59.202 60.146 -0.944 RESID 83 (V): CB 36.348 36.348 36.247 0.101 RESID 83 (V): H 8.960 8.960 9.110 -0.150 RESID 84 (A): N 128.017 128.017 126.415 1.602 RESID 84 (A): HA 5.333 5.333 5.412 -0.079 RESID 84 (A): C 175.231 175.231 175.428 -0.197 RESID 84 (A): CA 50.428 50.428 50.278 0.150 RESID 84 (A): CB 24.128 24.128 23.427 0.701 RESID 84 (A): H 9.021 9.021 9.055 -0.034 RESID 85 (L): N 124.220 124.220 121.397 2.823 RESID 85 (L): HA 5.612 5.612 5.643 -0.031 RESID 85 (L): C 174.454 174.454 176.017 -1.563 RESID 85 (L): CA 52.973 52.973 53.349 -0.376 RESID 85 (L): CB 45.912 45.912 45.377 0.535 RESID 85 (L): H 11.134 11.134 9.012 2.122 RESID 86 (F): N 114.461 114.461 117.272 -2.811 RESID 86 (F): HA 5.222 5.222 4.969 0.253 RESID 86 (F): C 173.619 173.619 173.444 0.175 RESID 86 (F): CA 54.678 54.678 55.488 -0.810 RESID 86 (F): CB 42.980 42.980 41.870 1.110 RESID 86 (F): H 8.829 8.829 8.941 -0.112 RESID 87 (G): N 104.437 104.437 106.079 -1.642 RESID 87 (G): C 170.423 170.423 172.399 -1.976 RESID 87 (G): CA 45.930 45.930 45.642 0.288 RESID 87 (G): H 8.496 8.496 8.768 -0.272 RESID 88 (C): N 114.166 114.166 121.162 -6.996 RESID 88 (C): HA 6.003 6.003 5.204 0.799 RESID 88 (C): C 174.425 174.425 174.928 -0.503 RESID 88 (C): CA 56.538 56.538 59.485 -2.947 RESID 88 (C): CB 31.301 31.301 29.243 2.058 RESID 88 (C): H 5.354 5.354 8.206 -2.852 RESID 89 (G): N 109.463 109.463 108.839 0.624 RESID 89 (G): C 173.187 173.187 171.336 1.851 RESID 89 (G): CA 46.443 46.443 44.882 1.561 RESID 89 (G): H 8.404 8.404 7.808 0.596 RESID 90 (D): N 123.090 123.090 118.396 4.694 RESID 90 (D): HA 5.799 5.799 5.036 0.763 RESID 90 (D): C 176.095 176.095 175.851 0.244 RESID 90 (D): CA 52.553 52.553 53.505 -0.952 RESID 90 (D): CB 43.255 43.255 43.342 -0.087 RESID 90 (D): H 8.698 8.698 8.428 0.270 RESID 91 (Q): N 123.780 123.780 123.721 0.059 RESID 91 (Q): HA 3.696 3.696 4.460 -0.764 RESID 91 (Q): C 173.639 173.639 175.485 -1.846 RESID 91 (Q): CA 57.060 57.060 55.960 1.100 RESID 91 (Q): CB 29.441 29.441 29.581 -0.140 RESID 91 (Q): H 9.675 9.675 8.910 0.765 RESID 92 (E): N 118.631 118.631 121.363 -2.732 RESID 92 (E): HA 4.591 4.591 3.902 0.689 RESID 92 (E): C 177.247 177.247 176.758 0.489 RESID 92 (E): CA 57.336 57.336 58.112 -0.776 RESID 92 (E): CB 30.770 30.770 29.843 0.927 RESID 92 (E): H 8.396 8.396 8.420 -0.024 RESID 93 (D): N 120.889 120.889 118.683 2.206 RESID 93 (D): HA 4.282 4.282 4.563 -0.281 RESID 93 (D): C 175.986 175.986 178.011 -2.025 RESID 93 (D): CA 55.425 55.425 55.453 -0.028 RESID 93 (D): CB 40.250 40.250 42.536 -2.286 RESID 93 (D): H 7.779 7.779 8.438 -0.659 RESID 94 (Y): N 117.028 117.028 121.328 -4.300 RESID 94 (Y): HA 4.685 4.685 4.768 -0.083 RESID 94 (Y): C 175.519 175.519 175.976 -0.457 RESID 94 (Y): CA 56.379 56.379 56.958 -0.579 RESID 94 (Y): CB 36.842 36.842 36.272 0.570 RESID 94 (Y): H 6.693 6.693 8.930 -2.237 RESID 95 (A): N 121.950 121.950 122.818 -0.868 RESID 95 (A): HA 4.156 4.156 4.244 -0.088 RESID 95 (A): C 179.723 179.723 178.339 1.384 RESID 95 (A): CA 55.923 55.923 54.847 1.076 RESID 95 (A): CB 20.555 20.555 19.117 1.438 RESID 95 (A): H 6.962 6.962 7.756 -0.794 RESID 96 (E): N 115.884 115.884 116.760 -0.876 RESID 96 (E): HA 4.306 4.306 4.631 -0.326 RESID 96 (E): C 174.684 174.684 175.726 -1.042 RESID 96 (E): CA 56.985 56.985 56.207 0.778 RESID 96 (E): CB 29.176 29.176 29.812 -0.636 RESID 96 (E): H 9.327 9.327 8.763 0.564 RESID 97 (Y): N 121.836 121.836 117.121 4.715 RESID 97 (Y): HA 5.409 5.409 4.786 0.623 RESID 97 (Y): C 179.953 179.953 174.806 5.147 RESID 97 (Y): CA 56.442 56.442 56.522 -0.080 RESID 97 (Y): CB 41.292 41.292 39.339 1.953 RESID 97 (Y): H 8.175 8.175 8.222 -0.047 RESID 98 (F): N 124.580 124.580 123.747 0.833 RESID 98 (F): HA 5.137 5.137 4.655 0.482 RESID 98 (F): C 174.742 174.742 176.097 -1.355 RESID 98 (F): CA 58.663 58.663 58.566 0.097 RESID 98 (F): CB 38.655 38.655 40.226 -1.571 RESID 98 (F): H 7.889 7.889 8.032 -0.143 RESID 99 (C): N 120.329 120.329 122.391 -2.062 RESID 99 (C): HA 3.652 3.652 3.514 0.138 RESID 99 (C): C 175.087 175.087 175.245 -0.158 RESID 99 (C): CA 62.876 62.876 58.554 4.322 RESID 99 (C): CB 24.000 24.000 24.985 -0.985 RESID 99 (C): H 8.617 8.617 8.234 0.383 RESID 100 (D): N 116.705 116.705 122.900 -6.195 RESID 100 (D): HA 3.945 3.945 4.151 -0.206 RESID 100 (D): C 178.888 178.888 177.269 1.619 RESID 100 (D): CA 58.128 58.128 57.114 1.014 RESID 100 (D): CB 41.950 41.950 40.877 1.073 RESID 100 (D): H 7.104 7.104 7.855 -0.751 RESID 101 (A): N 118.631 118.631 121.306 -2.675 RESID 101 (A): HA 4.151 4.151 4.197 -0.046 RESID 101 (A): C 178.600 178.600 179.469 -0.869 RESID 101 (A): CA 54.397 54.397 54.454 -0.057 RESID 101 (A): CB 18.810 18.810 18.612 0.198 RESID 101 (A): H 8.716 8.716 7.557 1.159 RESID 102 (L): N 115.083 115.083 117.849 -2.766 RESID 102 (L): HA 3.614 3.614 3.935 -0.321 RESID 102 (L): C 179.573 179.573 179.220 0.353 RESID 102 (L): CA 57.844 57.844 57.196 0.648 RESID 102 (L): CB 42.714 42.714 41.328 1.386 RESID 102 (L): H 7.171 7.171 7.820 -0.649 RESID 103 (G): N 104.501 104.501 105.656 -1.155 RESID 103 (G): C 175.145 175.145 175.341 -0.196 RESID 103 (G): CA 46.708 46.708 47.169 -0.461 RESID 103 (G): H 7.365 7.365 8.164 -0.799 RESID 104 (T): N 118.860 118.860 118.043 0.817 RESID 104 (T): HA 3.737 3.737 3.832 -0.095 RESID 104 (T): C 176.354 176.354 176.170 0.184 RESID 104 (T): CA 65.799 65.799 66.209 -0.410 RESID 104 (T): CB 67.961 67.961 68.656 -0.696 RESID 104 (T): H 7.343 7.343 7.337 0.006 RESID 105 (I): N 118.663 118.663 120.826 -2.163 RESID 105 (I): HA 3.504 3.504 3.650 -0.146 RESID 105 (I): C 177.391 177.391 177.108 0.283 RESID 105 (I): CA 65.550 65.550 64.225 1.325 RESID 105 (I): CB 37.750 37.750 37.562 0.188 RESID 105 (I): H 7.589 7.589 7.225 0.364 RESID 106 (R): N 126.041 126.041 120.695 5.346 RESID 106 (R): HA 3.580 3.580 3.770 -0.190 RESID 106 (R): C 176.614 176.614 178.079 -1.465 RESID 106 (R): CA 60.267 60.267 60.162 0.105 RESID 106 (R): CB 27.316 27.316 29.955 -2.639 RESID 106 (R): H 7.307 7.307 7.887 -0.580 RESID 107 (D): N 117.480 117.480 118.474 -0.994 RESID 107 (D): HA 4.348 4.348 4.426 -0.078 RESID 107 (D): C 177.189 177.189 177.750 -0.561 RESID 107 (D): CA 56.500 56.500 56.705 -0.205 RESID 107 (D): CB 39.674 39.674 40.670 -0.996 RESID 107 (D): H 8.202 8.202 8.027 0.175 RESID 108 (I): N 117.715 117.715 117.102 0.613 RESID 108 (I): HA 3.856 3.856 3.938 -0.082 RESID 108 (I): C 178.427 178.427 177.521 0.906 RESID 108 (I): CA 63.977 63.977 63.713 0.264 RESID 108 (I): CB 39.451 39.451 39.065 0.386 RESID 108 (I): H 7.107 7.107 7.435 -0.328 RESID 109 (I): N 111.534 111.534 116.865 -5.331 RESID 109 (I): HA 3.735 3.735 3.558 0.177 RESID 109 (I): C 177.305 177.305 177.283 0.022 RESID 109 (I): CA 64.605 64.605 64.170 0.435 RESID 109 (I): CB 37.411 37.411 37.863 -0.452 RESID 109 (I): H 7.501 7.501 8.075 -0.574 RESID 110 (E): N 127.123 127.123 122.394 4.729 RESID 110 (E): HA 4.298 4.298 4.285 0.013 RESID 110 (E): C 177.391 177.391 176.818 0.573 RESID 110 (E): CA 62.331 62.331 60.197 2.134 RESID 110 (E): CB 27.848 27.848 28.613 -0.765 RESID 110 (E): H 8.867 8.867 8.441 0.426 RESID 111 (P): HA 4.616 4.616 4.374 0.242 RESID 111 (P): C 177.417 177.417 177.432 -0.015 RESID 111 (P): CA 65.235 65.235 64.531 0.704 RESID 111 (P): CB 31.035 31.035 31.290 -0.255 RESID 112 (R): N 114.612 114.612 117.836 -3.224 RESID 112 (R): HA 4.568 4.568 4.547 0.021 RESID 112 (R): C 175.792 175.792 176.480 -0.688 RESID 112 (R): CA 55.741 55.741 55.681 0.060 RESID 112 (R): CB 30.504 30.504 29.739 0.764 RESID 112 (R): H 6.542 6.542 7.397 -0.855 RESID 113 (G): N 106.474 106.474 106.466 0.008 RESID 113 (G): C 174.347 174.347 174.154 0.193 RESID 113 (G): CA 45.640 45.640 45.184 0.456 RESID 113 (G): H 7.845 7.845 7.844 0.001 RESID 114 (A): N 122.280 122.280 124.088 -1.808 RESID 114 (A): HA 4.279 4.279 4.768 -0.489 RESID 114 (A): C 176.785 176.785 177.112 -0.327 RESID 114 (A): CA 53.391 53.391 52.386 1.006 RESID 114 (A): CB 19.612 19.612 19.564 0.048 RESID 114 (A): H 7.535 7.535 7.721 -0.186 RESID 115 (T): N 120.909 120.909 120.831 0.078 RESID 115 (T): HA 4.478 4.478 4.649 -0.171 RESID 115 (T): C 172.963 172.963 173.508 -0.545 RESID 115 (T): CA 62.825 62.825 62.830 -0.005 RESID 115 (T): CB 69.501 69.501 69.372 0.129 RESID 115 (T): H 7.902 7.902 8.780 -0.878 RESID 116 (I): N 129.162 129.162 128.616 0.546 RESID 116 (I): HA 5.297 5.297 4.974 0.323 RESID 116 (I): C 177.056 177.056 176.145 0.911 RESID 116 (I): CA 60.523 60.523 60.598 -0.075 RESID 116 (I): CB 38.300 38.300 39.344 -1.044 RESID 116 (I): H 8.784 8.784 8.579 0.205 RESID 117 (V): N 122.981 122.981 121.663 1.318 RESID 117 (V): HA 4.594 4.594 4.665 -0.071 RESID 117 (V): C 175.190 175.190 175.372 -0.182 RESID 117 (V): CA 58.929 58.929 60.017 -1.088 RESID 117 (V): CB 32.364 32.364 34.343 -1.979 RESID 117 (V): H 8.812 8.812 8.801 0.011 RESID 118 (G): N 108.558 108.558 106.862 1.696 RESID 118 (G): C 175.792 175.792 174.462 1.330 RESID 118 (G): CA 47.746 47.746 45.805 1.941 RESID 118 (G): H 9.297 9.297 8.724 0.573 RESID 119 (H): N 118.402 118.402 119.005 -0.603 RESID 119 (H): HA 4.772 4.772 4.923 -0.151 RESID 119 (H): C 175.866 175.866 175.493 0.373 RESID 119 (H): CA 55.602 55.602 57.993 -2.391 RESID 119 (H): CB 28.856 28.856 30.043 -1.187 RESID 119 (H): H 8.901 8.901 8.449 0.452 RESID 120 (W): N 124.300 124.300 126.125 -1.825 RESID 120 (W): HA 6.293 6.293 5.253 1.040 RESID 120 (W): C 173.113 173.113 173.691 -0.578 RESID 120 (W): CA 53.504 53.504 53.661 -0.157 RESID 120 (W): CB 35.286 35.286 33.044 2.242 RESID 120 (W): H 8.455 8.455 8.588 -0.133 RESID 121 (P): HA 4.597 4.597 3.925 0.672 RESID 121 (P): C 176.243 176.243 176.601 -0.358 RESID 121 (P): CA 63.450 63.450 62.369 1.081 RESID 121 (P): CB 32.097 32.097 32.191 -0.095 RESID 122 (T): N 110.568 110.568 113.604 -3.036 RESID 122 (T): HA 4.232 4.232 3.843 0.389 RESID 122 (T): C 176.424 176.424 175.547 0.877 RESID 122 (T): CA 62.079 62.079 63.419 -1.340 RESID 122 (T): CB 68.758 68.758 68.896 -0.138 RESID 122 (T): H 7.560 7.560 7.964 -0.404 RESID 123 (A): N 126.038 126.038 123.217 2.821 RESID 123 (A): HA 4.269 4.269 3.843 0.426 RESID 123 (A): C 178.862 178.862 177.567 1.295 RESID 123 (A): CA 53.882 53.882 52.460 1.422 RESID 123 (A): CB 18.284 18.284 17.092 1.192 RESID 123 (A): H 7.144 7.144 7.828 -0.684 RESID 124 (G): N 111.468 111.468 105.594 5.874 RESID 124 (G): C 173.775 173.775 174.254 -0.479 RESID 124 (G): CA 45.381 45.381 44.803 0.578 RESID 124 (G): H 9.058 9.058 7.705 1.353 RESID 125 (Y): N 119.088 119.088 122.466 -3.378 RESID 125 (Y): HA 4.942 4.942 4.257 0.685 RESID 125 (Y): C 175.581 175.581 175.940 -0.359 RESID 125 (Y): CA 56.762 56.762 59.658 -2.896 RESID 125 (Y): CB 40.550 40.550 38.999 1.551 RESID 125 (Y): H 8.008 8.008 8.357 -0.349 RESID 126 (H): N 121.799 121.799 126.042 -4.243 RESID 126 (H): HA 5.013 5.013 4.361 0.652 RESID 126 (H): C 171.969 171.969 173.806 -1.837 RESID 126 (H): CA 54.147 54.147 55.975 -1.828 RESID 126 (H): CB 28.387 28.387 30.447 -2.060 RESID 126 (H): H 9.512 9.512 8.672 0.840 RESID 127 (F): N 117.258 117.258 116.964 0.294 RESID 127 (F): HA 4.923 4.923 4.361 0.562 RESID 127 (F): C 172.722 172.722 176.627 -3.905 RESID 127 (F): CA 55.300 55.300 57.032 -1.732 RESID 127 (F): CB 39.754 39.754 40.345 -0.591 RESID 127 (F): H 7.397 7.397 7.160 0.237 RESID 128 (E): N 120.484 120.484 119.783 0.701 RESID 128 (E): HA 4.363 4.363 4.167 0.196 RESID 128 (E): C 176.033 176.033 176.387 -0.354 RESID 128 (E): CA 57.068 57.068 58.518 -1.450 RESID 128 (E): CB 31.832 31.832 30.176 1.656 RESID 128 (E): H 8.492 8.492 8.735 -0.243 RESID 129 (A): N 123.500 123.500 120.413 3.087 RESID 129 (A): HA 4.698 4.698 4.728 -0.030 RESID 129 (A): C 174.016 174.016 175.171 -1.155 RESID 129 (A): CA 52.454 52.454 52.050 0.404 RESID 129 (A): CB 22.003 22.003 21.424 0.579 RESID 129 (A): H 9.155 9.155 8.489 0.666 RESID 130 (S): N 110.807 110.807 117.123 -6.316 RESID 130 (S): HA 4.942 4.942 4.746 0.196 RESID 130 (S): C 176.665 176.665 173.875 2.790 RESID 130 (S): CA 57.471 57.471 57.785 -0.314 RESID 130 (S): CB 67.205 67.205 64.383 2.822 RESID 130 (S): H 8.101 8.101 8.464 -0.363 RESID 131 (K): N 129.963 129.963 121.520 8.443 RESID 131 (K): HA 4.449 4.449 4.574 -0.125 RESID 131 (K): C 176.533 176.533 177.289 -0.756 RESID 131 (K): CA 56.900 56.900 56.384 0.516 RESID 131 (K): CB 32.629 32.629 34.298 -1.669 RESID 131 (K): H 9.690 9.690 9.001 0.689 RESID 132 (G): N 107.870 107.870 108.229 -0.359 RESID 132 (G): C 173.354 173.354 173.585 -0.231 RESID 132 (G): CA 45.646 45.646 44.951 0.695 RESID 132 (G): H 9.187 9.187 7.590 1.597 RESID 133 (L): N 119.088 119.088 119.784 -0.696 RESID 133 (L): HA 4.643 4.643 4.252 0.391 RESID 133 (L): C 177.748 177.748 176.464 1.284 RESID 133 (L): CA 55.476 55.476 55.804 -0.328 RESID 133 (L): CB 40.504 40.504 42.121 -1.617 RESID 133 (L): H 7.098 7.098 7.718 -0.620 RESID 134 (A): N 125.720 125.720 124.679 1.041 RESID 134 (A): HA 4.237 4.237 4.531 -0.294 RESID 134 (A): C 176.695 176.695 176.895 -0.200 RESID 134 (A): CA 52.288 52.288 52.467 -0.179 RESID 134 (A): CB 19.612 19.612 21.068 -1.456 RESID 134 (A): H 9.154 9.154 9.026 0.128 RESID 135 (D): N 114.952 114.952 116.822 -1.870 RESID 135 (D): HA 4.529 4.529 4.814 -0.285 RESID 135 (D): C 175.130 175.130 175.552 -0.422 RESID 135 (D): CA 52.960 52.960 53.264 -0.304 RESID 135 (D): CB 40.528 40.528 43.827 -3.299 RESID 135 (D): H 8.299 8.299 7.877 0.422 RESID 136 (D): N 114.870 114.870 121.460 -6.590 RESID 136 (D): HA 4.335 4.335 4.311 0.024 RESID 136 (D): C 176.303 176.303 176.829 -0.526 RESID 136 (D): CA 57.844 57.844 56.949 0.895 RESID 136 (D): CB 40.864 40.864 40.938 -0.074 RESID 136 (D): H 8.433 8.433 8.783 -0.350 RESID 137 (D): N 113.709 113.709 118.086 -4.377 RESID 137 (D): HA 4.831 4.831 4.639 0.192 RESID 137 (D): C 176.514 176.514 175.220 1.294 RESID 137 (D): CA 53.317 53.317 54.123 -0.806 RESID 137 (D): CB 42.458 42.458 42.222 0.236 RESID 137 (D): H 8.232 8.232 8.308 -0.076 RESID 138 (H): N 117.829 117.829 117.151 0.678 RESID 138 (H): HA 5.282 5.282 4.926 0.356 RESID 138 (H): C 175.130 175.130 173.863 1.267 RESID 138 (H): CA 56.599 56.599 55.542 1.057 RESID 138 (H): CB 32.000 32.000 32.803 -0.803 RESID 138 (H): H 7.764 7.764 7.690 0.074 RESID 139 (F): N 123.553 123.553 121.936 1.617 RESID 139 (F): HA 5.019 5.019 4.760 0.259 RESID 139 (F): C 177.477 177.477 177.093 0.384 RESID 139 (F): CA 58.559 58.559 58.627 -0.068 RESID 139 (F): CB 42.872 42.872 39.678 3.194 RESID 139 (F): H 9.955 9.955 9.468 0.487 RESID 140 (V): N 119.420 119.420 119.563 -0.143 RESID 140 (V): HA 3.678 3.678 3.960 -0.282 RESID 140 (V): C 173.023 173.023 175.537 -2.514 RESID 140 (V): CA 62.117 62.117 64.165 -2.048 RESID 140 (V): CB 32.536 32.536 32.235 0.301 RESID 140 (V): H 9.178 9.178 8.685 0.493 RESID 141 (G): N 105.680 105.680 103.618 2.062 RESID 141 (G): C 171.284 171.284 172.645 -1.361 RESID 141 (G): CA 44.721 44.721 44.299 0.422 RESID 141 (G): H 6.837 6.837 7.506 -0.669 RESID 142 (L): N 118.516 118.516 122.235 -3.719 RESID 142 (L): HA 3.047 3.047 3.987 -0.940 RESID 142 (L): C 173.725 173.725 174.888 -1.163 RESID 142 (L): CA 55.704 55.704 53.939 1.765 RESID 142 (L): CB 38.739 38.739 39.972 -1.233 RESID 142 (L): H 7.423 7.423 8.094 -0.671 RESID 143 (A): N 128.382 128.382 130.495 -2.113 RESID 143 (A): HA 4.474 4.474 4.512 -0.038 RESID 143 (A): C 175.685 175.685 176.582 -0.897 RESID 143 (A): CA 49.631 49.631 50.820 -1.189 RESID 143 (A): CB 19.847 19.847 18.476 1.371 RESID 143 (A): H 5.414 5.414 7.960 -2.546 RESID 144 (I): N 126.754 126.754 126.924 -0.170 RESID 144 (I): HA 4.315 4.315 4.338 -0.023 RESID 144 (I): C 173.725 173.725 173.655 0.070 RESID 144 (I): CA 56.721 56.721 60.483 -3.762 RESID 144 (I): CB 37.630 37.630 38.486 -0.856 RESID 144 (I): H 8.849 8.849 8.321 0.528 RESID 145 (D): N 125.518 125.518 126.828 -1.310 RESID 145 (D): HA 5.796 5.796 4.958 0.838 RESID 145 (D): C 176.830 176.830 174.486 2.344 RESID 145 (D): CA 52.553 52.553 53.556 -1.003 RESID 145 (D): CB 43.502 43.502 43.516 -0.014 RESID 145 (D): H 8.088 8.088 7.939 0.148 RESID 146 (E): N 125.475 125.475 119.254 6.221 RESID 146 (E): HA 4.663 4.663 4.411 0.252 RESID 146 (E): C 177.132 177.132 175.055 2.077 RESID 146 (E): CA 56.273 56.273 56.209 0.063 RESID 146 (E): CB 32.250 32.250 31.852 0.399 RESID 146 (E): H 8.390 8.390 8.501 -0.111 RESID 147 (D): N 120.137 120.137 120.506 -0.369 RESID 147 (D): HA 4.567 4.567 4.653 -0.086 RESID 147 (D): C 178.126 178.126 176.335 1.791 RESID 147 (D): CA 58.001 58.001 54.398 3.603 RESID 147 (D): CB 43.250 43.250 42.442 0.808 RESID 147 (D): H 8.599 8.599 7.909 0.690 RESID 148 (R): N 115.655 115.655 123.963 -8.308 RESID 148 (R): HA 4.698 4.698 4.059 0.639 RESID 148 (R): C 177.704 177.704 174.930 2.774 RESID 148 (R): CA 52.960 52.960 58.484 -5.524 RESID 148 (R): CB 30.814 30.814 29.314 1.500 RESID 148 (R): H 9.762 9.762 8.732 1.030 RESID 149 (Q): N 116.313 116.313 116.770 -0.457 RESID 149 (Q): HA 5.299 5.299 4.821 0.478 RESID 149 (Q): C 175.142 175.142 173.461 1.681 RESID 149 (Q): CA 53.401 53.401 52.787 0.614 RESID 149 (Q): CB 30.841 30.841 31.736 -0.895 RESID 149 (Q): H 7.622 7.622 8.034 -0.412 RESID 150 (P): HA 4.681 4.681 4.439 0.242 RESID 150 (P): C 179.483 179.483 175.897 3.586 RESID 150 (P): CA 65.326 65.326 63.096 2.230 RESID 150 (P): CB 30.652 30.652 32.217 -1.565 RESID 151 (E): N 122.981 122.981 120.292 2.689 RESID 151 (E): HA 4.401 4.401 4.484 -0.083 RESID 151 (E): C 177.041 177.041 177.199 -0.158 RESID 151 (E): CA 58.398 58.398 56.322 2.076 RESID 151 (E): CB 27.582 27.582 31.764 -4.182 RESID 151 (E): H 10.520 10.520 9.401 1.119 RESID 152 (L): N 120.119 120.119 122.323 -2.204 RESID 152 (L): HA 4.691 4.691 4.549 0.142 RESID 152 (L): C 177.222 177.222 177.557 -0.335 RESID 152 (L): CA 54.309 54.309 54.755 -0.446 RESID 152 (L): CB 41.935 41.935 41.365 0.570 RESID 152 (L): H 7.589 7.589 8.821 -1.232 RESID 153 (T): N 119.637 119.637 116.393 3.244 RESID 153 (T): HA 3.592 3.592 3.801 -0.209 RESID 153 (T): C 174.178 174.178 176.179 -2.001 RESID 153 (T): CA 67.960 67.960 67.885 0.075 RESID 153 (T): CB 69.023 69.023 68.131 0.892 RESID 153 (T): H 7.469 7.469 8.200 -0.731 RESID 154 (A): N 123.665 123.665 121.433 2.232 RESID 154 (A): HA 3.888 3.888 4.099 -0.211 RESID 154 (A): C 180.417 180.417 179.372 1.045 RESID 154 (A): CA 56.538 56.538 54.736 1.802 RESID 154 (A): CB 17.222 17.222 18.201 -0.979 RESID 154 (A): H 9.077 9.077 8.621 0.456 RESID 155 (E): N 119.661 119.661 119.530 0.131 RESID 155 (E): HA 4.252 4.252 4.088 0.164 RESID 155 (E): C 178.518 178.518 179.452 -0.934 RESID 155 (E): CA 58.818 58.818 59.255 -0.437 RESID 155 (E): CB 29.707 29.707 29.339 0.368 RESID 155 (E): H 8.647 8.647 7.873 0.774 RESID 156 (R): N 120.739 120.739 120.152 0.587 RESID 156 (R): HA 4.218 4.218 4.194 0.024 RESID 156 (R): C 177.252 177.252 178.893 -1.641 RESID 156 (R): CA 60.469 60.469 59.095 1.374 RESID 156 (R): CB 31.023 31.023 29.851 1.172 RESID 156 (R): H 8.129 8.129 8.252 -0.123 RESID 157 (V): N 117.372 117.372 119.845 -2.473 RESID 157 (V): HA 3.319 3.319 3.611 -0.292 RESID 157 (V): C 177.192 177.192 178.135 -0.943 RESID 157 (V): CA 67.400 67.400 66.398 1.002 RESID 157 (V): CB 31.832 31.832 30.837 0.995 RESID 157 (V): H 8.578 8.578 8.224 0.354 RESID 158 (E): N 118.631 118.631 120.393 -1.762 RESID 158 (E): HA 4.197 4.197 4.240 -0.043 RESID 158 (E): C 179.995 179.995 179.679 0.316 RESID 158 (E): CA 59.738 59.738 59.926 -0.188 RESID 158 (E): CB 29.177 29.177 29.187 -0.010 RESID 158 (E): H 8.046 8.046 8.386 -0.340 RESID 159 (K): N 118.860 118.860 119.471 -0.611 RESID 159 (K): HA 4.186 4.186 4.183 0.003 RESID 159 (K): C 179.844 179.844 179.048 0.796 RESID 159 (K): CA 59.995 59.995 59.843 0.152 RESID 159 (K): CB 33.692 33.692 32.678 1.014 RESID 159 (K): H 8.522 8.522 8.066 0.456 RESID 160 (W): N 125.100 125.100 122.250 2.850 RESID 160 (W): HA 4.370 4.370 4.379 -0.009 RESID 160 (W): C 178.006 178.006 177.769 0.237 RESID 160 (W): CA 62.814 62.814 61.863 0.951 RESID 160 (W): CB 28.792 28.792 29.039 -0.247 RESID 160 (W): H 9.076 9.076 8.377 0.699 RESID 161 (V): N 118.402 118.402 119.385 -0.983 RESID 161 (V): HA 3.370 3.370 3.163 0.207 RESID 161 (V): C 179.392 179.392 178.106 1.286 RESID 161 (V): CA 67.004 67.004 66.999 0.005 RESID 161 (V): CB 30.350 30.350 31.277 -0.927 RESID 161 (V): H 9.024 9.024 8.661 0.363 RESID 162 (K): N 123.209 123.209 119.820 3.389 RESID 162 (K): HA 4.002 4.002 3.893 0.109 RESID 162 (K): C 178.759 178.759 179.182 -0.423 RESID 162 (K): CA 60.372 60.372 60.025 0.347 RESID 162 (K): CB 32.364 32.364 32.138 0.226 RESID 162 (K): H 7.820 7.820 7.757 0.063 RESID 163 (Q): N 121.722 121.722 118.167 3.555 RESID 163 (Q): HA 4.190 4.190 4.088 0.102 RESID 163 (Q): C 179.935 179.935 178.702 1.233 RESID 163 (Q): CA 59.726 59.726 58.440 1.286 RESID 163 (Q): CB 29.022 29.022 28.830 0.192 RESID 163 (Q): H 8.126 8.126 7.991 0.135 RESID 164 (I): N 114.390 114.390 115.863 -1.473 RESID 164 (I): HA 3.990 3.990 3.756 0.234 RESID 164 (I): C 178.156 178.156 177.787 0.369 RESID 164 (I): CA 65.176 65.176 64.057 1.119 RESID 164 (I): CB 37.678 37.678 37.051 0.627 RESID 164 (I): H 9.110 9.110 8.203 0.907 RESID 165 (S): N 119.660 119.660 116.593 3.067 RESID 165 (S): HA 3.976 3.976 4.025 -0.049 RESID 165 (S): C 176.438 176.438 176.217 0.221 RESID 165 (S): CA 63.180 63.180 62.754 0.426 RESID 165 (S): CB 62.383 62.383 62.647 -0.264 RESID 165 (S): H 8.278 8.278 8.378 -0.100 RESID 166 (E): N 122.290 122.290 118.362 3.928 RESID 166 (E): HA 4.210 4.210 4.182 0.028 RESID 166 (E): C 179.965 179.965 176.763 3.202 RESID 166 (E): CA 59.195 59.195 57.938 1.257 RESID 166 (E): CB 29.244 29.244 29.492 -0.248 RESID 166 (E): H 7.345 7.345 7.758 -0.413 RESID 167 (E): N 120.787 120.787 118.369 2.418 RESID 167 (E): HA 3.939 3.939 4.024 -0.085 RESID 167 (E): C 178.518 178.518 177.813 0.705 RESID 167 (E): CA 60.000 60.000 57.698 2.302 RESID 167 (E): CB 30.800 30.800 29.988 0.812 RESID 167 (E): H 8.413 8.413 7.361 1.052 RESID 168 (L): N 115.420 115.420 117.058 -1.638 RESID 168 (L): HA 4.137 4.137 4.209 -0.072 RESID 168 (L): C 175.896 175.896 176.335 -0.439 RESID 168 (L): CA 54.780 54.780 54.794 -0.014 RESID 168 (L): CB 43.300 43.300 42.281 1.020 RESID 168 (L): H 8.553 8.553 8.070 0.483 RESID 169 (H): N 113.347 113.347 112.098 1.249 RESID 169 (H): HA 4.351 4.351 4.297 0.054 RESID 169 (H): C 175.835 175.835 175.757 0.078 RESID 169 (H): CA 56.273 56.273 57.071 -0.798 RESID 169 (H): CB 25.722 25.722 26.518 -0.796 RESID 169 (H): H 7.550 7.550 7.756 -0.206 RESID 170 (L): N 117.250 117.250 117.540 -0.290 RESID 170 (L): HA 4.003 4.003 4.158 -0.155 RESID 170 (L): C 178.096 178.096 177.674 0.422 RESID 170 (L): CA 57.968 57.968 56.330 1.638 RESID 170 (L): CB 41.858 41.858 41.599 0.259 RESID 170 (L): H 8.069 8.069 7.840 0.229 RESID 171 (D): N 117.300 117.300 120.574 -3.274 RESID 171 (D): HA 4.335 4.335 4.280 0.055 RESID 171 (D): C 177.915 177.915 177.894 0.021 RESID 171 (D): CA 56.690 56.690 58.342 -1.652 RESID 171 (D): CB 40.060 40.060 40.780 -0.720 RESID 171 (D): H 8.732 8.732 8.378 0.354 RESID 172 (E): N 119.203 119.203 116.910 2.293 RESID 172 (E): HA 4.227 4.227 4.162 0.065 RESID 172 (E): C 178.277 178.277 177.735 0.542 RESID 172 (E): CA 58.132 58.132 58.095 0.037 RESID 172 (E): CB 30.000 30.000 29.602 0.398 RESID 172 (E): H 7.804 7.804 8.349 -0.545 RESID 173 (I): N 119.519 119.519 118.743 0.776 RESID 173 (I): HA 4.053 4.053 4.044 0.009 RESID 173 (I): C 178.006 178.006 177.992 0.014 RESID 173 (I): CA 63.600 63.600 63.612 -0.012 RESID 173 (I): CB 39.000 39.000 39.045 -0.045 RESID 173 (I): H 7.787 7.787 7.679 0.108 RESID 174 (L): N 121.260 121.260 118.123 3.137 RESID 174 (L): HA 4.286 4.286 4.270 0.016 RESID 174 (L): C 177.704 177.704 177.454 0.250 RESID 174 (L): CA 56.273 56.273 57.269 -0.996 RESID 174 (L): CB 42.459 42.459 42.469 -0.010 RESID 174 (L): H 8.241 8.241 8.329 -0.088 RESID 175 (N): N 118.280 118.280 118.146 0.134 RESID 175 (N): HA 4.829 4.829 4.849 -0.020 RESID 175 (N): C 173.846 173.846 174.575 -0.729 RESID 175 (N): CA 53.222 53.222 51.932 1.290 RESID 175 (N): CB 39.271 39.271 39.216 0.055 RESID 175 (N): H 7.883 7.883 8.046 -0.163 N HA C CA CB H RESID 3 (I): 1.748 0.272 0.048 0.776 0.883 0.334 RESID 4 (T): -1.700 -0.043 -1.225 0.571 -0.751 0.262 RESID 5 (G): 3.535 ----- -1.249 0.352 ----- -0.347 RESID 6 (I): 0.062 0.516 0.334 -0.615 0.157 -0.258 RESID 7 (F): 0.518 0.401 -0.702 -1.034 1.504 0.101 RESID 8 (F): -1.036 1.037 -3.184 -0.379 2.426 -0.281 RESID 9 (G): -1.658 ----- -0.409 0.238 ----- -0.072 RESID 10 (S): -0.201 0.376 1.140 0.454 -0.313 0.662 RESID 11 (D): -15.072 0.284 2.149 0.194 -0.917 2.605 RESID 12 (T): 0.612 0.200 -0.078 -2.662 -1.172 1.038 RESID 13 (G): 1.646 ----- 1.526 0.919 ----- -0.162 RESID 14 (N): 9.803 0.091 1.972 1.331 -2.039 2.945 RESID 15 (T): 5.014 0.281 0.905 1.533 -0.614 3.542 RESID 16 (E): -1.952 -0.880 -1.350 -0.596 -0.710 -1.577 RESID 17 (N): 0.147 -0.118 0.531 0.419 -0.451 0.178 RESID 18 (I): -0.835 -0.097 -0.147 -0.777 -1.879 0.739 RESID 19 (A): 0.443 -0.208 -0.843 0.013 0.489 0.184 RESID 20 (K): -1.947 -0.216 0.503 0.984 0.145 -0.330 RESID 21 (M): 4.955 -0.091 0.808 0.026 1.786 0.092 RESID 22 (I): 1.608 -0.329 -0.465 0.190 0.087 0.229 RESID 23 (Q): -0.476 -0.397 -1.249 0.231 -0.661 -0.387 RESID 24 (K): 0.905 -0.104 -0.744 0.562 0.387 -0.204 RESID 25 (Q): 1.287 -0.116 0.282 0.188 -0.152 0.084 RESID 26 (L): 2.003 -0.264 0.399 0.985 0.133 0.340 RESID 27 (G): 2.188 ----- 1.632 -0.587 ----- 0.154 RESID 28 (K): 2.144 -0.098 -0.699 0.617 -0.415 0.151 RESID 29 (D): -0.586 0.046 -1.205 -1.216 -0.987 0.476 RESID 30 (V): 3.098 0.084 -0.278 0.150 0.130 0.074 RESID 31 (A): 3.800 0.320 0.503 -0.552 0.661 -0.094 RESID 32 (D): 0.027 -0.252 0.285 -0.180 -1.247 -0.518 RESID 33 (V): -3.604 -0.036 -0.871 -1.213 1.139 -0.138 RESID 34 (H): -1.209 -0.364 -0.378 -1.478 -0.876 -0.407 RESID 35 (D): 4.214 -1.471 3.519 -0.573 -1.655 -0.120 RESID 36 (I): -19.397 0.295 -0.281 -2.317 2.217 1.184 RESID 37 (A): 3.539 0.082 -0.435 -0.458 0.615 0.414 RESID 38 (K): -2.717 0.321 -0.435 -2.641 0.131 -0.345 RESID 39 (S): 0.720 0.578 -2.013 -0.926 1.530 -0.411 RESID 40 (S): 3.419 0.121 -0.078 -0.909 1.129 1.056 RESID 41 (K): -0.422 -0.301 -1.024 1.201 0.859 0.279 RESID 42 (E): 0.437 -0.026 0.832 1.863 -0.690 0.176 RESID 43 (D): -1.269 -0.062 -0.416 1.074 -0.202 0.181 RESID 44 (L): -0.924 -0.359 -0.425 1.545 0.502 -0.811 RESID 45 (E): -4.473 -0.347 -1.460 -0.210 1.089 -0.155 RESID 46 (A): -2.560 -0.071 -1.067 0.083 0.237 -0.406 RESID 47 (Y): -0.962 0.264 0.056 -2.263 1.886 -0.282 RESID 48 (D): 0.844 -0.039 -0.292 0.541 -1.258 0.954 RESID 49 (I): -0.766 0.189 0.522 0.217 0.161 -0.361 RESID 50 (L): 0.694 0.409 -0.688 -0.955 3.216 0.027 RESID 51 (L): -1.545 0.688 0.540 -0.791 -0.047 -0.172 RESID 52 (L): -2.155 0.414 -1.987 -0.761 -2.189 -0.252 RESID 53 (G): -1.104 ----- 3.046 0.038 ----- -0.007 RESID 54 (I): 2.180 1.160 ----- -0.899 1.243 0.564 RESID 55 (P): ----- 0.482 -1.485 -0.276 0.250 ----- RESID 56 (T): -2.940 -0.242 -2.152 0.059 -0.937 -1.002 RESID 57 (W): 5.237 -1.935 -2.675 -1.029 2.573 -0.018 RESID 58 (Y): -2.638 0.347 -0.660 -1.597 -0.916 -2.544 RESID 59 (Y): -7.343 -0.785 0.966 2.184 -5.438 -0.143 RESID 60 (G): -6.291 ----- -0.181 0.608 ----- -0.280 RESID 61 (E): 0.793 -0.219 -0.237 0.690 -1.389 0.115 RESID 62 (A): -0.532 -0.238 -0.747 -0.204 1.118 0.105 RESID 63 (Q): 1.677 -0.184 -0.349 1.399 ----- -2.386 RESID 64 (C): 1.205 0.022 -1.649 -0.533 -0.237 0.416 RESID 65 (D): 0.166 -0.094 0.632 1.126 0.656 -1.381 RESID 66 (W): 1.528 0.213 -0.645 0.876 0.609 -1.060 RESID 67 (D): 0.820 -0.231 1.647 0.199 1.626 -0.041 RESID 68 (D): -2.418 -0.090 -0.469 0.020 -0.270 0.155 RESID 69 (F): 2.357 0.037 1.058 -0.309 1.780 0.243 RESID 70 (F): 2.271 0.744 -0.293 -2.838 -0.687 0.135 RESID 71 (P): ----- 0.045 1.779 0.574 -0.164 ----- RESID 72 (T): 0.536 -0.127 -0.045 0.472 -0.954 -0.010 RESID 73 (L): 1.756 -0.034 -0.753 -0.056 1.638 -0.025 RESID 74 (E): -6.332 -0.387 -0.892 -0.985 0.596 -0.395 RESID 75 (E): -0.542 0.050 0.551 -0.471 -0.254 -0.131 RESID 76 (I): 2.935 -0.051 -0.546 0.218 0.297 0.177 RESID 77 (D): 2.326 0.271 1.772 -0.456 -1.183 0.013 RESID 78 (F): 2.585 -0.506 0.180 2.310 0.289 0.270 RESID 79 (N): 2.038 -0.037 0.166 2.409 0.762 0.262 RESID 80 (G): 0.951 ----- -0.722 0.096 ----- 0.015 RESID 81 (K): -1.545 0.731 0.065 -0.610 0.063 0.452 RESID 82 (L): 4.408 0.118 -0.677 -0.337 0.971 -0.397 RESID 83 (V): 0.967 0.427 -0.752 -0.944 0.101 -0.150 RESID 84 (A): 1.602 -0.079 -0.197 0.150 0.701 -0.034 RESID 85 (L): 2.823 -0.031 -1.563 -0.376 0.535 2.122 RESID 86 (F): -2.811 0.253 0.175 -0.810 1.110 -0.112 RESID 87 (G): -1.642 ----- -1.976 0.288 ----- -0.272 RESID 88 (C): -6.996 0.799 -0.503 -2.947 2.058 -2.852 RESID 89 (G): 0.624 ----- 1.851 1.561 ----- 0.596 RESID 90 (D): 4.694 0.763 0.244 -0.952 -0.087 0.270 RESID 91 (Q): 0.059 -0.764 -1.846 1.100 -0.140 0.765 RESID 92 (E): -2.732 0.689 0.489 -0.776 0.927 -0.024 RESID 93 (D): 2.206 -0.281 -2.025 -0.028 -2.286 -0.659 RESID 94 (Y): -4.300 -0.083 -0.457 -0.579 0.570 -2.237 RESID 95 (A): -0.868 -0.088 1.384 1.076 1.438 -0.794 RESID 96 (E): -0.876 -0.326 -1.042 0.778 -0.636 0.564 RESID 97 (Y): 4.715 0.623 5.147 -0.080 1.953 -0.047 RESID 98 (F): 0.833 0.482 -1.355 0.097 -1.571 -0.143 RESID 99 (C): -2.062 0.138 -0.158 4.322 -0.985 0.383 RESID 100 (D): -6.195 -0.206 1.619 1.014 1.073 -0.751 RESID 101 (A): -2.675 -0.046 -0.869 -0.057 0.198 1.159 RESID 102 (L): -2.766 -0.321 0.353 0.648 1.386 -0.649 RESID 103 (G): -1.155 ----- -0.196 -0.461 ----- -0.799 RESID 104 (T): 0.817 -0.095 0.184 -0.410 -0.696 0.006 RESID 105 (I): -2.163 -0.146 0.283 1.325 0.188 0.364 RESID 106 (R): 5.346 -0.190 -1.465 0.105 -2.639 -0.580 RESID 107 (D): -0.994 -0.078 -0.561 -0.205 -0.996 0.175 RESID 108 (I): 0.613 -0.082 0.906 0.264 0.386 -0.328 RESID 109 (I): -5.331 0.177 0.022 0.435 -0.452 -0.574 RESID 110 (E): 4.729 0.013 0.573 2.134 -0.765 0.426 RESID 111 (P): ----- 0.242 -0.015 0.704 -0.255 ----- RESID 112 (R): -3.224 0.021 -0.688 0.060 0.764 -0.855 RESID 113 (G): 0.008 ----- 0.193 0.456 ----- 0.001 RESID 114 (A): -1.808 -0.489 -0.327 1.006 0.048 -0.186 RESID 115 (T): 0.078 -0.171 -0.545 -0.005 0.129 -0.878 RESID 116 (I): 0.546 0.323 0.911 -0.075 -1.044 0.205 RESID 117 (V): 1.318 -0.071 -0.182 -1.088 -1.979 0.011 RESID 118 (G): 1.696 ----- 1.330 1.941 ----- 0.573 RESID 119 (H): -0.603 -0.151 0.373 -2.391 -1.187 0.452 RESID 120 (W): -1.825 1.040 -0.578 -0.157 2.242 -0.133 RESID 121 (P): ----- 0.672 -0.358 1.081 -0.095 ----- RESID 122 (T): -3.036 0.389 0.877 -1.340 -0.138 -0.404 RESID 123 (A): 2.821 0.426 1.295 1.422 1.192 -0.684 RESID 124 (G): 5.874 ----- -0.479 0.578 ----- 1.353 RESID 125 (Y): -3.378 0.685 -0.359 -2.896 1.551 -0.349 RESID 126 (H): -4.243 0.652 -1.837 -1.828 -2.060 0.840 RESID 127 (F): 0.294 0.562 -3.905 -1.732 -0.591 0.237 RESID 128 (E): 0.701 0.196 -0.354 -1.450 1.656 -0.243 RESID 129 (A): 3.087 -0.030 -1.155 0.404 0.579 0.666 RESID 130 (S): -6.316 0.196 2.790 -0.314 2.822 -0.363 RESID 131 (K): 8.443 -0.125 -0.756 0.516 -1.669 0.689 RESID 132 (G): -0.359 ----- -0.231 0.695 ----- 1.597 RESID 133 (L): -0.696 0.391 1.284 -0.328 -1.617 -0.620 RESID 134 (A): 1.041 -0.294 -0.200 -0.179 -1.456 0.128 RESID 135 (D): -1.870 -0.285 -0.422 -0.304 -3.299 0.422 RESID 136 (D): -6.590 0.024 -0.526 0.895 -0.074 -0.350 RESID 137 (D): -4.377 0.192 1.294 -0.806 0.236 -0.076 RESID 138 (H): 0.678 0.356 1.267 1.057 -0.803 0.074 RESID 139 (F): 1.617 0.259 0.384 -0.068 3.194 0.487 RESID 140 (V): -0.143 -0.282 -2.514 -2.048 0.301 0.493 RESID 141 (G): 2.062 ----- -1.361 0.422 ----- -0.669 RESID 142 (L): -3.719 -0.940 -1.163 1.765 -1.233 -0.671 RESID 143 (A): -2.113 -0.038 -0.897 -1.189 1.371 -2.546 RESID 144 (I): -0.170 -0.023 0.070 -3.762 -0.856 0.528 RESID 145 (D): -1.310 0.838 2.344 -1.003 -0.014 0.148 RESID 146 (E): 6.221 0.252 2.077 0.063 0.399 -0.111 RESID 147 (D): -0.369 -0.086 1.791 3.603 0.808 0.690 RESID 148 (R): -8.308 0.639 2.774 -5.524 1.500 1.030 RESID 149 (Q): -0.457 0.478 1.681 0.614 -0.895 -0.412 RESID 150 (P): ----- 0.242 3.586 2.230 -1.565 ----- RESID 151 (E): 2.689 -0.083 -0.158 2.076 -4.182 1.119 RESID 152 (L): -2.204 0.142 -0.335 -0.446 0.570 -1.232 RESID 153 (T): 3.244 -0.209 -2.001 0.075 0.892 -0.731 RESID 154 (A): 2.232 -0.211 1.045 1.802 -0.979 0.456 RESID 155 (E): 0.131 0.164 -0.934 -0.437 0.368 0.774 RESID 156 (R): 0.587 0.024 -1.641 1.374 1.172 -0.123 RESID 157 (V): -2.473 -0.292 -0.943 1.002 0.995 0.354 RESID 158 (E): -1.762 -0.043 0.316 -0.188 -0.010 -0.340 RESID 159 (K): -0.611 0.003 0.796 0.152 1.014 0.456 RESID 160 (W): 2.850 -0.009 0.237 0.951 -0.247 0.699 RESID 161 (V): -0.983 0.207 1.286 0.005 -0.927 0.363 RESID 162 (K): 3.389 0.109 -0.423 0.347 0.226 0.063 RESID 163 (Q): 3.555 0.102 1.233 1.286 0.192 0.135 RESID 164 (I): -1.473 0.234 0.369 1.119 0.627 0.907 RESID 165 (S): 3.067 -0.049 0.221 0.426 -0.264 -0.100 RESID 166 (E): 3.928 0.028 3.202 1.257 -0.248 -0.413 RESID 167 (E): 2.418 -0.085 0.705 2.302 0.812 1.052 RESID 168 (L): -1.638 -0.072 -0.439 -0.014 1.020 0.483 RESID 169 (H): 1.249 0.054 0.078 -0.798 -0.796 -0.206 RESID 170 (L): -0.290 -0.155 0.422 1.638 0.259 0.229 RESID 171 (D): -3.274 0.055 0.021 -1.652 -0.720 0.354 RESID 172 (E): 2.293 0.065 0.542 0.037 0.398 -0.545 RESID 173 (I): 0.776 0.009 0.014 -0.012 -0.045 0.108 RESID 174 (L): 3.137 0.016 0.250 -0.996 -0.010 -0.088 RESID 175 (N): 0.134 -0.020 -0.729 1.290 0.055 -0.163 DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 168 Average Difference: 0.089 +/- 3.498 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 189 Average Difference: -0.067 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 1.299 ppm Count: 173 Average Difference: 0.030 +/- 1.303 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 174 Average Difference: -0.047 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 158 Average Difference: -0.029 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.807 ppm Count: 168 Average Difference: -0.024 +/- 0.809 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.806 -0.554 RESID 2 (A): C 174.479 174.479 178.079 -3.600 RESID 2 (A): CA 53.468 53.468 51.588 1.880 RESID 2 (A): CB 19.167 19.167 20.525 -1.358 RESID 3 (I): N 116.571 116.571 113.788 2.783 RESID 3 (I): HA 4.545 4.545 4.340 0.205 RESID 3 (I): C 175.806 175.806 175.865 -0.059 RESID 3 (I): CA 63.195 63.195 62.349 0.846 RESID 3 (I): CB 39.410 39.410 38.600 0.810 RESID 3 (I): H 8.456 8.456 8.133 0.323 RESID 4 (T): N 115.734 115.734 117.627 -1.893 RESID 4 (T): HA 5.124 5.124 5.147 -0.023 RESID 4 (T): C 172.410 172.410 173.463 -1.053 RESID 4 (T): CA 61.724 61.724 61.169 0.555 RESID 4 (T): CB 70.059 70.059 70.771 -0.712 RESID 4 (T): H 8.244 8.244 8.025 0.219 RESID 5 (G): N 116.016 116.016 112.346 3.670 RESID 5 (G): C 171.077 171.077 172.240 -1.163 RESID 5 (G): CA 43.509 43.509 43.060 0.449 RESID 5 (G): H 8.554 8.554 8.849 -0.295 RESID 6 (I): N 126.504 126.504 126.715 -0.211 RESID 6 (I): HA 5.451 5.451 4.874 0.577 RESID 6 (I): C 175.245 175.245 174.625 0.620 RESID 6 (I): CA 59.918 59.918 60.689 -0.771 RESID 6 (I): CB 38.208 38.208 38.326 -0.118 RESID 6 (I): H 8.719 8.719 8.867 -0.148 RESID 7 (F): N 127.559 127.559 127.378 0.181 RESID 7 (F): HA 5.613 5.613 5.379 0.234 RESID 7 (F): C 174.634 174.634 175.137 -0.503 RESID 7 (F): CA 55.663 55.663 56.464 -0.801 RESID 7 (F): CB 41.688 41.688 40.324 1.364 RESID 7 (F): H 9.609 9.609 9.480 0.129 RESID 8 (F): N 120.006 120.006 121.600 -1.594 RESID 8 (F): HA 6.224 6.224 5.297 0.927 RESID 8 (F): C 171.212 171.212 174.250 -3.038 RESID 8 (F): CA 54.679 54.679 54.825 -0.146 RESID 8 (F): CB 43.521 43.521 41.664 1.857 RESID 8 (F): H 8.545 8.545 8.887 -0.342 RESID 9 (G): N 109.650 109.650 110.530 -0.880 RESID 9 (G): C 172.512 172.512 172.558 -0.046 RESID 9 (G): CA 44.318 44.318 43.629 0.689 RESID 9 (G): H 7.701 7.701 7.928 -0.227 RESID 10 (S): N 115.953 115.953 116.145 -0.192 RESID 10 (S): HA 5.001 5.001 4.744 0.257 RESID 10 (S): C 173.439 173.439 173.250 0.189 RESID 10 (S): CA 58.308 58.308 58.045 0.263 RESID 10 (S): CB 66.423 66.423 66.785 -0.362 RESID 10 (S): H 8.634 8.634 8.047 0.587 RESID 11 (D): N 104.000 104.000 120.858 -16.858 RESID 11 (D): HA 4.974 4.974 4.618 0.356 RESID 11 (D): C 179.108 179.108 176.932 2.176 RESID 11 (D): CA 55.549 55.549 55.756 -0.207 RESID 11 (D): CB 40.100 40.100 41.388 -1.288 RESID 11 (D): H 11.201 11.201 8.806 2.395 RESID 12 (T): N 112.000 112.000 113.699 -1.699 RESID 12 (T): HA 4.804 4.804 4.337 0.467 RESID 12 (T): C 175.080 175.080 176.074 -0.994 RESID 12 (T): CA 60.237 60.237 63.141 -2.904 RESID 12 (T): CB 68.567 68.567 68.977 -0.410 RESID 12 (T): H 9.311 9.311 8.236 1.075 RESID 13 (G): N 112.221 112.221 110.577 1.644 RESID 13 (G): C 176.690 176.690 174.964 1.726 RESID 13 (G): CA 46.300 46.300 44.891 1.409 RESID 13 (G): H 8.000 8.000 8.411 -0.411 RESID 14 (N): N 128.520 128.520 119.006 9.514 RESID 14 (N): HA 4.626 4.626 4.493 0.133 RESID 14 (N): C 178.888 178.888 176.966 1.922 RESID 14 (N): CA 57.064 57.064 55.435 1.629 RESID 14 (N): CB 36.834 36.834 38.733 -1.899 RESID 14 (N): H 11.112 11.112 8.574 2.538 RESID 15 (T): N 122.550 122.550 116.656 5.894 RESID 15 (T): HA 4.369 4.369 4.047 0.322 RESID 15 (T): C 176.786 176.786 175.440 1.346 RESID 15 (T): CA 67.325 67.325 65.413 1.912 RESID 15 (T): CB 67.961 67.961 68.521 -0.560 RESID 15 (T): H 11.327 11.327 7.801 3.526 RESID 16 (E): N 120.578 120.578 122.173 -1.595 RESID 16 (E): HA 2.287 2.287 2.651 -0.364 RESID 16 (E): C 176.642 176.642 177.869 -1.227 RESID 16 (E): CA 59.069 59.069 59.476 -0.407 RESID 16 (E): CB 28.377 28.377 29.188 -0.811 RESID 16 (E): H 6.590 6.590 7.985 -1.395 RESID 17 (N): N 118.000 118.000 117.928 0.072 RESID 17 (N): HA 4.310 4.310 4.442 -0.132 RESID 17 (N): C 178.255 178.255 177.737 0.518 RESID 17 (N): CA 56.301 56.301 55.800 0.501 RESID 17 (N): CB 37.638 37.638 37.961 -0.323 RESID 17 (N): H 7.705 7.705 7.625 0.080 RESID 18 (I): N 119.430 119.430 120.095 -0.665 RESID 18 (I): HA 3.652 3.652 3.663 -0.011 RESID 18 (I): C 177.564 177.564 177.728 -0.164 RESID 18 (I): CA 62.500 62.500 63.267 -0.767 RESID 18 (I): CB 34.551 34.551 36.566 -2.015 RESID 18 (I): H 8.141 8.141 7.255 0.886 RESID 19 (A): N 123.208 123.208 122.361 0.847 RESID 19 (A): HA 3.669 3.669 3.840 -0.171 RESID 19 (A): C 178.888 178.888 179.590 -0.702 RESID 19 (A): CA 55.655 55.655 55.460 0.195 RESID 19 (A): CB 18.815 18.815 18.029 0.786 RESID 19 (A): H 8.304 8.304 8.495 -0.192 RESID 20 (K): N 116.460 116.460 118.920 -2.460 RESID 20 (K): HA 3.816 3.816 3.978 -0.162 RESID 20 (K): C 179.666 179.666 178.941 0.725 RESID 20 (K): CA 59.822 59.822 59.581 0.241 RESID 20 (K): CB 32.098 32.098 32.376 -0.278 RESID 20 (K): H 7.722 7.722 8.112 -0.390 RESID 21 (M): N 123.880 123.880 118.355 5.525 RESID 21 (M): HA 3.946 3.946 4.102 -0.156 RESID 21 (M): C 179.435 179.435 178.913 0.522 RESID 21 (M): CA 59.662 59.662 58.772 0.890 RESID 21 (M): CB 34.262 34.262 32.556 1.706 RESID 21 (M): H 8.336 8.336 8.047 0.289 RESID 22 (I): N 122.065 122.065 121.220 0.845 RESID 22 (I): HA 3.245 3.245 3.586 -0.341 RESID 22 (I): C 177.592 177.592 177.760 -0.168 RESID 22 (I): CA 65.724 65.724 65.213 0.511 RESID 22 (I): CB 37.677 37.677 37.877 -0.200 RESID 22 (I): H 8.500 8.500 8.066 0.434 RESID 23 (Q): N 119.264 119.264 119.846 -0.582 RESID 23 (Q): HA 3.444 3.444 3.818 -0.374 RESID 23 (Q): C 177.017 177.017 178.169 -1.152 RESID 23 (Q): CA 59.691 59.691 59.282 0.409 RESID 23 (Q): CB 27.848 27.848 28.600 -0.752 RESID 23 (Q): H 7.985 7.985 8.332 -0.347 RESID 24 (K): N 118.970 118.970 117.335 1.635 RESID 24 (K): HA 3.920 3.920 4.009 -0.089 RESID 24 (K): C 178.427 178.427 179.183 -0.756 RESID 24 (K): CA 59.160 59.160 58.645 0.515 RESID 24 (K): CB 32.364 32.364 31.922 0.442 RESID 24 (K): H 7.942 7.942 8.283 -0.341 RESID 25 (Q): N 118.400 118.400 117.631 0.769 RESID 25 (Q): HA 4.003 4.003 4.130 -0.127 RESID 25 (Q): C 178.226 178.226 176.952 1.274 RESID 25 (Q): CA 58.083 58.083 57.740 0.343 RESID 25 (Q): CB 28.910 28.910 29.090 -0.180 RESID 25 (Q): H 7.636 7.636 7.609 0.027 RESID 26 (L): N 119.080 119.080 116.523 2.557 RESID 26 (L): HA 4.019 4.019 4.229 -0.210 RESID 26 (L): C 177.247 177.247 177.459 -0.212 RESID 26 (L): CA 57.069 57.069 55.167 1.902 RESID 26 (L): CB 43.149 43.149 42.096 1.053 RESID 26 (L): H 8.098 8.098 7.342 0.756 RESID 27 (G): N 107.750 107.750 105.576 2.174 RESID 27 (G): C 175.231 175.231 173.753 1.478 RESID 27 (G): CA 44.060 44.060 44.444 -0.384 RESID 27 (G): H 8.050 8.050 7.904 0.146 RESID 28 (K): N 125.187 125.187 122.827 2.360 RESID 28 (K): HA 4.223 4.223 4.309 -0.086 RESID 28 (K): C 176.372 176.372 177.021 -0.649 RESID 28 (K): CA 58.929 58.929 58.306 0.623 RESID 28 (K): CB 32.098 32.098 32.514 -0.416 RESID 28 (K): H 8.786 8.786 8.630 0.156 RESID 29 (D): N 115.960 115.960 116.522 -0.562 RESID 29 (D): HA 4.575 4.575 4.541 0.034 RESID 29 (D): C 176.437 176.437 177.492 -1.055 RESID 29 (D): CA 55.210 55.210 56.352 -1.142 RESID 29 (D): CB 39.802 39.802 40.785 -0.983 RESID 29 (D): H 8.919 8.919 8.422 0.497 RESID 30 (V): N 120.609 120.609 117.722 2.887 RESID 30 (V): HA 4.056 4.056 3.950 0.106 RESID 30 (V): C 174.656 174.656 174.831 -0.175 RESID 30 (V): CA 63.720 63.720 63.611 0.109 RESID 30 (V): CB 32.838 32.838 32.716 0.122 RESID 30 (V): H 7.573 7.573 7.501 0.072 RESID 31 (A): N 123.100 123.100 119.172 3.928 RESID 31 (A): HA 5.531 5.531 5.180 0.351 RESID 31 (A): C 175.174 175.174 174.702 0.472 RESID 31 (A): CA 50.162 50.162 50.661 -0.499 RESID 31 (A): CB 23.331 23.331 22.485 0.846 RESID 31 (A): H 7.951 7.951 8.054 -0.103 RESID 32 (D): N 121.576 121.576 122.014 -0.438 RESID 32 (D): HA 4.869 4.869 5.126 -0.257 RESID 32 (D): C 174.771 174.771 174.371 0.400 RESID 32 (D): CA 52.412 52.412 52.415 -0.003 RESID 32 (D): CB 43.787 43.787 45.031 -1.244 RESID 32 (D): H 8.175 8.175 8.687 -0.512 RESID 33 (V): N 120.428 120.428 122.910 -2.482 RESID 33 (V): HA 4.657 4.657 4.783 -0.126 RESID 33 (V): C 174.252 174.252 175.182 -0.930 RESID 33 (V): CA 61.303 61.303 62.050 -0.747 RESID 33 (V): CB 33.876 33.876 33.302 0.574 RESID 33 (V): H 8.397 8.397 8.470 -0.073 RESID 34 (H): N 125.285 125.285 125.751 -0.466 RESID 34 (H): HA 4.553 4.553 4.884 -0.331 RESID 34 (H): C 171.920 171.920 172.406 -0.486 RESID 34 (H): CA 53.571 53.571 55.340 -1.769 RESID 34 (H): CB 33.420 33.420 34.115 -0.695 RESID 34 (H): H 8.945 8.945 9.324 -0.379 RESID 35 (D): N 124.120 124.120 120.119 4.001 RESID 35 (D): HA 3.297 3.297 4.897 -1.600 RESID 35 (D): C 179.780 179.780 176.138 3.642 RESID 35 (D): CA 51.756 51.756 52.453 -0.697 RESID 35 (D): CB 41.396 41.396 43.425 -2.029 RESID 35 (D): H 8.589 8.589 8.772 -0.183 RESID 36 (I): N 106.681 106.681 126.170 -19.489 RESID 36 (I): HA 3.554 3.554 3.291 0.263 RESID 36 (I): C 175.404 175.404 175.650 -0.246 RESID 36 (I): CA 59.350 59.350 61.908 -2.558 RESID 36 (I): CB 39.271 39.271 36.995 2.276 RESID 36 (I): H 9.705 9.705 8.732 0.973 RESID 37 (A): N 123.095 123.095 119.387 3.708 RESID 37 (A): HA 4.089 4.089 4.009 0.080 RESID 37 (A): C 178.140 178.140 178.367 -0.227 RESID 37 (A): CA 53.616 53.616 54.017 -0.401 RESID 37 (A): CB 19.346 19.346 18.881 0.465 RESID 37 (A): H 8.261 8.261 7.992 0.269 RESID 38 (K): N 115.312 115.312 116.972 -1.660 RESID 38 (K): HA 4.611 4.611 4.255 0.356 RESID 38 (K): C 176.498 176.498 177.180 -0.682 RESID 38 (K): CA 54.147 54.147 57.140 -2.993 RESID 38 (K): CB 33.426 33.426 32.879 0.547 RESID 38 (K): H 7.437 7.437 7.647 -0.210 RESID 39 (S): N 115.623 115.623 114.696 0.927 RESID 39 (S): HA 5.019 5.019 4.214 0.805 RESID 39 (S): C 171.402 171.402 173.652 -2.250 RESID 39 (S): CA 58.929 58.929 59.427 -0.498 RESID 39 (S): CB 65.538 65.538 63.978 1.560 RESID 39 (S): H 7.051 7.051 7.525 -0.474 RESID 40 (S): N 118.860 118.860 115.076 3.784 RESID 40 (S): HA 5.025 5.025 4.881 0.144 RESID 40 (S): C 174.741 174.741 174.700 0.041 RESID 40 (S): CA 56.003 56.003 57.171 -1.168 RESID 40 (S): CB 67.416 67.416 66.556 0.860 RESID 40 (S): H 9.377 9.377 8.360 1.017 RESID 41 (K): N 122.504 122.504 122.757 -0.253 RESID 41 (K): HA 3.738 3.738 4.043 -0.305 RESID 41 (K): C 177.391 177.391 178.430 -1.039 RESID 41 (K): CA 60.973 60.973 59.817 1.156 RESID 41 (K): CB 33.307 33.307 32.572 0.735 RESID 41 (K): H 9.098 9.098 8.794 0.304 RESID 42 (E): N 115.836 115.836 116.131 -0.295 RESID 42 (E): HA 4.128 4.128 4.184 -0.056 RESID 42 (E): C 178.773 178.773 178.305 0.468 RESID 42 (E): CA 59.992 59.992 58.372 1.620 RESID 42 (E): CB 28.644 28.644 28.896 -0.252 RESID 42 (E): H 8.839 8.839 8.591 0.248 RESID 43 (D): N 119.589 119.589 120.953 -1.364 RESID 43 (D): HA 4.486 4.486 4.520 -0.034 RESID 43 (D): C 177.564 177.564 178.645 -1.081 RESID 43 (D): CA 57.601 57.601 57.026 0.575 RESID 43 (D): CB 40.806 40.806 40.994 -0.188 RESID 43 (D): H 7.794 7.794 7.758 0.036 RESID 44 (L): N 118.745 118.745 119.949 -1.204 RESID 44 (L): HA 3.971 3.971 4.326 -0.355 RESID 44 (L): C 178.600 178.600 179.141 -0.541 RESID 44 (L): CA 59.882 59.882 58.302 1.580 RESID 44 (L): CB 42.724 42.724 41.954 0.770 RESID 44 (L): H 6.854 6.854 7.670 -0.816 RESID 45 (E): N 114.280 114.280 118.282 -4.002 RESID 45 (E): HA 3.627 3.627 4.036 -0.409 RESID 45 (E): C 176.988 176.988 177.947 -0.959 RESID 45 (E): CA 58.676 58.676 58.752 -0.076 RESID 45 (E): CB 30.238 30.238 29.339 0.899 RESID 45 (E): H 7.571 7.571 7.797 -0.226 RESID 46 (A): N 118.860 118.860 121.172 -2.312 RESID 46 (A): HA 4.038 4.038 4.155 -0.117 RESID 46 (A): C 176.901 176.901 177.831 -0.930 RESID 46 (A): CA 53.319 53.319 52.837 0.482 RESID 46 (A): CB 19.081 19.081 18.906 0.175 RESID 46 (A): H 7.026 7.026 7.358 -0.332 RESID 47 (Y): N 115.674 115.674 117.275 -1.601 RESID 47 (Y): HA 4.731 4.731 4.442 0.289 RESID 47 (Y): C 175.807 175.807 175.966 -0.159 RESID 47 (Y): CA 57.607 57.607 59.693 -2.086 RESID 47 (Y): CB 41.662 41.662 39.452 2.210 RESID 47 (Y): H 7.277 7.277 7.461 -0.184 RESID 48 (D): N 121.598 121.598 121.325 0.273 RESID 48 (D): HA 4.908 4.908 4.885 0.023 RESID 48 (D): C 175.030 175.030 175.545 -0.515 RESID 48 (D): CA 55.208 55.208 55.159 0.049 RESID 48 (D): CB 41.646 41.646 42.640 -0.994 RESID 48 (D): H 9.546 9.546 8.520 1.026 RESID 49 (I): N 119.608 119.608 120.130 -0.522 RESID 49 (I): HA 5.294 5.294 5.050 0.244 RESID 49 (I): C 175.059 175.059 174.649 0.410 RESID 49 (I): CA 60.530 60.530 60.389 0.141 RESID 49 (I): CB 40.068 40.068 39.710 0.358 RESID 49 (I): H 7.331 7.331 7.842 -0.511 RESID 50 (L): N 127.901 127.901 127.223 0.678 RESID 50 (L): HA 5.660 5.660 5.252 0.408 RESID 50 (L): C 174.598 174.598 175.369 -0.771 RESID 50 (L): CA 52.819 52.819 53.774 -0.955 RESID 50 (L): CB 48.037 48.037 44.669 3.368 RESID 50 (L): H 9.095 9.095 9.043 0.052 RESID 51 (L): N 123.440 123.440 125.190 -1.750 RESID 51 (L): HA 6.032 6.032 5.450 0.582 RESID 51 (L): C 175.894 175.894 175.384 0.510 RESID 51 (L): CA 53.311 53.311 54.061 -0.750 RESID 51 (L): CB 44.318 44.318 44.362 -0.044 RESID 51 (L): H 9.275 9.275 9.349 -0.074 RESID 52 (L): N 123.320 123.320 125.613 -2.293 RESID 52 (L): HA 5.656 5.656 5.321 0.335 RESID 52 (L): C 173.763 173.763 175.796 -2.033 RESID 52 (L): CA 52.877 52.877 53.546 -0.669 RESID 52 (L): CB 41.486 41.486 43.682 -2.196 RESID 52 (L): H 9.024 9.024 9.258 -0.234 RESID 53 (G): N 110.739 110.739 111.914 -1.175 RESID 53 (G): C 174.530 174.530 171.345 3.185 RESID 53 (G): CA 42.989 42.989 42.763 0.226 RESID 53 (G): H 9.283 9.283 9.196 0.087 RESID 54 (I): N 126.032 126.032 123.328 2.704 RESID 54 (I): HA 5.206 5.206 4.156 1.050 RESID 54 (I): CA 56.007 56.007 56.778 -0.771 RESID 54 (I): CB 42.990 42.990 42.112 0.878 RESID 54 (I): H 9.136 9.136 8.314 0.822 RESID 55 (P): HA 5.317 5.317 4.932 0.385 RESID 55 (P): C 174.771 174.771 176.201 -1.430 RESID 55 (P): CA 61.748 61.748 61.749 -0.001 RESID 55 (P): CB 33.014 33.014 33.169 -0.155 RESID 56 (T): N 113.710 113.710 115.997 -2.287 RESID 56 (T): HA 4.582 4.582 5.135 -0.553 RESID 56 (T): C 171.719 171.719 173.696 -1.977 RESID 56 (T): CA 62.383 62.383 61.863 0.520 RESID 56 (T): CB 69.692 69.692 71.299 -1.607 RESID 56 (T): H 6.599 6.599 7.755 -1.156 RESID 57 (W): N 130.050 130.050 124.146 5.904 RESID 57 (W): HA 2.626 2.626 4.762 -2.136 RESID 57 (W): C 172.611 172.611 175.536 -2.925 RESID 57 (W): CA 56.275 56.275 57.189 -0.914 RESID 57 (W): CB 34.754 34.754 32.329 2.425 RESID 57 (W): H 8.865 8.865 8.997 -0.132 RESID 58 (Y): N 112.793 112.793 119.388 -6.595 RESID 58 (Y): HA 4.216 4.216 3.910 0.306 RESID 58 (Y): C 173.619 173.619 173.294 0.325 RESID 58 (Y): CA 59.200 59.200 60.796 -1.596 RESID 58 (Y): CB 36.200 36.200 37.604 -1.404 RESID 58 (Y): H 5.730 5.730 8.883 -3.153 RESID 59 (Y): N 112.220 112.220 118.711 -6.491 RESID 59 (Y): HA 3.395 3.395 4.159 -0.764 RESID 59 (Y): C 175.865 175.865 174.832 1.033 RESID 59 (Y): CA 59.460 59.460 56.989 2.471 RESID 59 (Y): CB 33.610 33.610 39.249 -5.639 RESID 59 (Y): H 7.661 7.661 7.673 -0.012 RESID 60 (G): N 104.550 104.550 110.667 -6.117 RESID 60 (G): C 174.483 174.483 174.543 -0.060 RESID 60 (G): CA 46.178 46.178 45.391 0.787 RESID 60 (G): H 8.142 8.142 8.397 -0.255 RESID 61 (E): N 120.991 120.991 120.280 0.711 RESID 61 (E): HA 4.438 4.438 4.619 -0.181 RESID 61 (E): C 175.548 175.548 175.950 -0.402 RESID 61 (E): CA 55.476 55.476 55.292 0.184 RESID 61 (E): CB 30.500 30.500 31.128 -0.628 RESID 61 (E): H 8.307 8.307 8.089 0.218 RESID 62 (A): N 122.750 122.750 122.889 -0.139 RESID 62 (A): HA 4.206 4.206 4.890 -0.684 RESID 62 (A): C 176.671 176.671 177.583 -0.912 RESID 62 (A): CA 51.810 51.810 51.224 0.587 RESID 62 (A): CB 21.206 21.206 20.437 0.769 RESID 62 (A): H 8.722 8.722 8.567 0.155 RESID 63 (Q): N 120.579 120.579 118.533 2.046 RESID 63 (Q): HA 3.886 3.886 4.069 -0.183 RESID 63 (Q): C 176.757 176.757 177.405 -0.648 RESID 63 (Q): CA 57.609 57.609 55.809 1.800 RESID 63 (Q): H 6.302 6.302 8.735 -2.433 RESID 64 (C): N 125.487 125.487 122.108 3.379 RESID 64 (C): HA 4.111 4.111 4.068 0.043 RESID 64 (C): C 174.972 174.972 176.139 -1.167 RESID 64 (C): CA 61.489 61.489 61.773 -0.284 RESID 64 (C): CB 27.582 27.582 27.245 0.337 RESID 64 (C): H 9.091 9.091 8.640 0.451 RESID 65 (D): N 120.298 120.298 118.296 2.002 RESID 65 (D): HA 4.399 4.399 4.357 0.042 RESID 65 (D): C 179.000 179.000 176.699 2.301 RESID 65 (D): CA 58.132 58.132 56.317 1.815 RESID 65 (D): CB 41.223 41.223 40.170 1.053 RESID 65 (D): H 7.093 7.093 8.251 -1.158 RESID 66 (W): N 122.608 122.608 121.089 1.519 RESID 66 (W): HA 4.216 4.216 4.288 -0.072 RESID 66 (W): C 176.930 176.930 178.374 -1.444 RESID 66 (W): CA 60.523 60.523 59.111 1.412 RESID 66 (W): CB 29.961 29.961 30.418 -0.457 RESID 66 (W): H 7.394 7.394 7.604 -0.210 RESID 67 (D): N 118.860 118.860 120.537 -1.677 RESID 67 (D): HA 3.525 3.525 4.092 -0.567 RESID 67 (D): C 179.579 179.579 178.340 1.239 RESID 67 (D): CA 57.341 57.341 57.768 -0.427 RESID 67 (D): CB 42.400 42.400 40.908 1.492 RESID 67 (D): H 8.087 8.087 8.583 -0.496 RESID 68 (D): N 116.220 116.220 119.509 -3.289 RESID 68 (D): HA 4.356 4.356 4.410 -0.054 RESID 68 (D): C 176.873 176.873 177.165 -0.292 RESID 68 (D): CA 56.255 56.255 56.324 -0.069 RESID 68 (D): CB 40.807 40.807 40.971 -0.164 RESID 68 (D): H 8.056 8.056 8.122 -0.066 RESID 69 (F): N 120.493 120.493 117.179 3.314 RESID 69 (F): HA 4.363 4.363 4.321 0.042 RESID 69 (F): C 177.103 177.103 175.656 1.447 RESID 69 (F): CA 58.929 58.929 58.693 0.236 RESID 69 (F): CB 41.530 41.530 39.759 1.771 RESID 69 (F): H 7.659 7.659 7.381 0.278 RESID 70 (F): N 122.293 122.293 119.933 2.360 RESID 70 (F): HA 5.018 5.018 4.271 0.747 RESID 70 (F): C 174.396 174.396 174.713 -0.317 RESID 70 (F): CA 59.123 59.123 63.079 -3.956 RESID 70 (F): CB 34.755 34.755 35.599 -0.844 RESID 70 (F): H 8.197 8.197 7.648 0.549 RESID 71 (P): HA 4.398 4.398 4.308 0.090 RESID 71 (P): C 179.118 179.118 177.338 1.780 RESID 71 (P): CA 66.367 66.367 65.116 1.251 RESID 71 (P): CB 30.930 30.930 30.965 -0.035 RESID 72 (T): N 114.461 114.461 113.318 1.143 RESID 72 (T): HA 3.816 3.816 3.986 -0.170 RESID 72 (T): C 176.498 176.498 176.550 -0.052 RESID 72 (T): CA 65.803 65.803 64.576 1.227 RESID 72 (T): CB 67.203 67.203 68.450 -1.247 RESID 72 (T): H 7.534 7.534 7.573 -0.039 RESID 73 (L): N 124.812 124.812 123.701 1.111 RESID 73 (L): HA 4.090 4.090 4.133 -0.043 RESID 73 (L): C 177.996 177.996 178.244 -0.248 RESID 73 (L): CA 58.151 58.151 58.164 -0.013 RESID 73 (L): CB 43.786 43.786 42.325 1.461 RESID 73 (L): H 8.123 8.123 8.172 -0.049 RESID 74 (E): N 111.877 111.877 116.953 -5.076 RESID 74 (E): HA 3.825 3.825 4.304 -0.479 RESID 74 (E): C 176.930 176.930 177.333 -0.403 RESID 74 (E): CA 57.675 57.675 58.047 -0.372 RESID 74 (E): CB 30.021 30.021 29.029 0.992 RESID 74 (E): H 7.933 7.933 8.176 -0.243 RESID 75 (E): N 116.571 116.571 117.723 -1.152 RESID 75 (E): HA 4.347 4.347 4.303 0.044 RESID 75 (E): C 177.045 177.045 176.206 0.839 RESID 75 (E): CA 56.026 56.026 56.107 -0.081 RESID 75 (E): CB 30.509 30.509 30.759 -0.250 RESID 75 (E): H 7.659 7.659 7.881 -0.223 RESID 76 (I): N 123.080 123.080 121.406 1.674 RESID 76 (I): HA 3.777 3.777 3.932 -0.155 RESID 76 (I): C 174.656 174.656 175.542 -0.886 RESID 76 (I): CA 62.074 62.074 61.733 0.341 RESID 76 (I): CB 39.005 39.005 38.878 0.127 RESID 76 (I): H 7.468 7.468 7.329 0.139 RESID 77 (D): N 126.540 126.540 125.827 0.713 RESID 77 (D): HA 4.813 4.813 4.595 0.218 RESID 77 (D): C 176.614 176.614 174.908 1.706 RESID 77 (D): CA 53.141 53.141 53.652 -0.511 RESID 77 (D): CB 40.865 40.865 41.882 -1.017 RESID 77 (D): H 8.605 8.605 8.244 0.361 RESID 78 (F): N 124.583 124.583 122.556 2.027 RESID 78 (F): HA 4.160 4.160 4.687 -0.527 RESID 78 (F): C 175.347 175.347 175.433 -0.086 RESID 78 (F): CA 59.142 59.142 56.818 2.324 RESID 78 (F): CB 40.168 40.168 39.877 0.291 RESID 78 (F): H 8.053 8.053 7.757 0.296 RESID 79 (N): N 121.321 121.321 120.527 0.794 RESID 79 (N): HA 4.517 4.517 4.515 0.002 RESID 79 (N): C 176.815 176.815 176.633 0.182 RESID 79 (N): CA 56.452 56.452 55.278 1.174 RESID 79 (N): CB 38.739 38.739 38.190 0.549 RESID 79 (N): H 8.695 8.695 8.443 0.252 RESID 80 (G): N 114.150 114.150 113.704 0.446 RESID 80 (G): C 174.195 174.195 174.487 -0.292 RESID 80 (G): CA 45.646 45.646 45.468 0.178 RESID 80 (G): H 8.646 8.646 8.743 -0.097 RESID 81 (K): N 119.318 119.318 120.766 -1.448 RESID 81 (K): HA 5.037 5.037 4.265 0.772 RESID 81 (K): C 176.268 176.268 176.141 0.127 RESID 81 (K): CA 55.996 55.996 56.716 -0.720 RESID 81 (K): CB 33.955 33.955 33.856 0.099 RESID 81 (K): H 8.295 8.295 7.860 0.435 RESID 82 (L): N 127.000 127.000 122.546 4.454 RESID 82 (L): HA 5.230 5.230 5.006 0.224 RESID 82 (L): C 175.347 175.347 176.119 -0.772 RESID 82 (L): CA 53.804 53.804 54.353 -0.549 RESID 82 (L): CB 44.151 44.151 43.376 0.775 RESID 82 (L): H 8.407 8.407 8.619 -0.212 RESID 83 (V): N 121.665 121.665 121.388 0.277 RESID 83 (V): HA 5.840 5.840 5.368 0.472 RESID 83 (V): C 173.417 173.417 174.080 -0.663 RESID 83 (V): CA 59.202 59.202 60.221 -1.019 RESID 83 (V): CB 36.348 36.348 36.111 0.237 RESID 83 (V): H 8.960 8.960 9.126 -0.166 RESID 84 (A): N 128.017 128.017 127.041 0.976 RESID 84 (A): HA 5.333 5.333 5.513 -0.180 RESID 84 (A): C 175.231 175.231 175.311 -0.080 RESID 84 (A): CA 50.428 50.428 50.192 0.236 RESID 84 (A): CB 24.128 24.128 23.245 0.883 RESID 84 (A): H 9.021 9.021 9.063 -0.042 RESID 85 (L): N 124.220 124.220 121.694 2.526 RESID 85 (L): HA 5.612 5.612 5.638 -0.026 RESID 85 (L): C 174.454 174.454 175.776 -1.322 RESID 85 (L): CA 52.973 52.973 53.688 -0.715 RESID 85 (L): CB 45.912 45.912 46.122 -0.210 RESID 85 (L): H 11.134 11.134 8.874 2.260 RESID 86 (F): N 114.461 114.461 117.511 -3.050 RESID 86 (F): HA 5.222 5.222 4.853 0.369 RESID 86 (F): C 173.619 173.619 173.666 -0.047 RESID 86 (F): CA 54.678 54.678 55.230 -0.552 RESID 86 (F): CB 42.980 42.980 41.745 1.235 RESID 86 (F): H 8.829 8.829 8.912 -0.083 RESID 87 (G): N 104.437 104.437 105.933 -1.496 RESID 87 (G): C 170.423 170.423 171.615 -1.192 RESID 87 (G): CA 45.930 45.930 45.295 0.635 RESID 87 (G): H 8.496 8.496 8.700 -0.204 RESID 88 (C): N 114.166 114.166 117.213 -3.047 RESID 88 (C): HA 6.003 6.003 4.699 1.304 RESID 88 (C): C 174.425 174.425 173.335 1.090 RESID 88 (C): CA 56.538 56.538 57.347 -0.809 RESID 88 (C): CB 31.301 31.301 30.805 0.496 RESID 88 (C): H 5.354 5.354 8.123 -2.769 RESID 89 (G): N 109.463 109.463 110.187 -0.724 RESID 89 (G): C 173.187 173.187 171.641 1.546 RESID 89 (G): CA 46.443 46.443 45.008 1.435 RESID 89 (G): H 8.404 8.404 8.146 0.258 RESID 90 (D): N 123.090 123.090 118.150 4.940 RESID 90 (D): HA 5.799 5.799 5.266 0.533 RESID 90 (D): C 176.095 176.095 175.283 0.812 RESID 90 (D): CA 52.553 52.553 52.410 0.143 RESID 90 (D): CB 43.255 43.255 44.004 -0.749 RESID 90 (D): H 8.698 8.698 8.310 0.388 RESID 91 (Q): N 123.780 123.780 121.895 1.885 RESID 91 (Q): HA 3.696 3.696 4.401 -0.705 RESID 91 (Q): C 173.639 173.639 174.641 -1.002 RESID 91 (Q): CA 57.060 57.060 54.876 2.184 RESID 91 (Q): CB 29.441 29.441 27.909 1.532 RESID 91 (Q): H 9.675 9.675 8.539 1.137 RESID 92 (E): N 118.631 118.631 121.476 -2.845 RESID 92 (E): HA 4.591 4.591 4.058 0.533 RESID 92 (E): C 177.247 177.247 177.230 0.017 RESID 92 (E): CA 57.336 57.336 58.809 -1.473 RESID 92 (E): CB 30.770 30.770 29.591 1.179 RESID 92 (E): H 8.396 8.396 8.492 -0.096 RESID 93 (D): N 120.889 120.889 117.465 3.424 RESID 93 (D): HA 4.282 4.282 4.598 -0.316 RESID 93 (D): C 175.986 175.986 177.782 -1.796 RESID 93 (D): CA 55.425 55.425 55.325 0.100 RESID 93 (D): CB 40.250 40.250 41.881 -1.631 RESID 93 (D): H 7.779 7.779 7.564 0.215 RESID 94 (Y): N 117.028 117.028 120.843 -3.815 RESID 94 (Y): HA 4.685 4.685 4.858 -0.173 RESID 94 (Y): C 175.519 175.519 176.036 -0.517 RESID 94 (Y): CA 56.379 56.379 56.084 0.295 RESID 94 (Y): CB 36.842 36.842 35.910 0.932 RESID 94 (Y): H 6.693 6.693 7.731 -1.038 RESID 95 (A): N 121.950 121.950 123.534 -1.584 RESID 95 (A): HA 4.156 4.156 4.065 0.091 RESID 95 (A): C 179.723 179.723 178.255 1.468 RESID 95 (A): CA 55.923 55.923 54.848 1.075 RESID 95 (A): CB 20.555 20.555 18.928 1.627 RESID 95 (A): H 6.962 6.962 7.936 -0.974 RESID 96 (E): N 115.884 115.884 116.517 -0.633 RESID 96 (E): HA 4.306 4.306 4.368 -0.062 RESID 96 (E): C 174.684 174.684 176.553 -1.869 RESID 96 (E): CA 56.985 56.985 57.276 -0.291 RESID 96 (E): CB 29.176 29.176 29.504 -0.328 RESID 96 (E): H 9.327 9.327 8.705 0.622 RESID 97 (Y): N 121.836 121.836 117.104 4.732 RESID 97 (Y): HA 5.409 5.409 5.028 0.381 RESID 97 (Y): C 179.953 179.953 174.899 5.054 RESID 97 (Y): CA 56.442 56.442 55.962 0.480 RESID 97 (Y): CB 41.292 41.292 39.119 2.173 RESID 97 (Y): H 8.175 8.175 8.258 -0.083 RESID 98 (F): N 124.580 124.580 124.207 0.373 RESID 98 (F): HA 5.137 5.137 4.579 0.558 RESID 98 (F): C 174.742 174.742 175.727 -0.985 RESID 98 (F): CA 58.663 58.663 58.605 0.058 RESID 98 (F): CB 38.655 38.655 38.968 -0.313 RESID 98 (F): H 7.889 7.889 7.785 0.104 RESID 99 (C): N 120.329 120.329 123.706 -3.377 RESID 99 (C): HA 3.652 3.652 3.726 -0.074 RESID 99 (C): C 175.087 175.087 175.472 -0.385 RESID 99 (C): CA 62.876 62.876 60.070 2.806 RESID 99 (C): CB 24.000 24.000 25.171 -1.171 RESID 99 (C): H 8.617 8.617 8.880 -0.263 RESID 100 (D): N 116.705 116.705 121.669 -4.964 RESID 100 (D): HA 3.945 3.945 4.268 -0.323 RESID 100 (D): C 178.888 178.888 177.169 1.719 RESID 100 (D): CA 58.128 58.128 57.579 0.549 RESID 100 (D): CB 41.950 41.950 41.176 0.774 RESID 100 (D): H 7.104 7.104 8.062 -0.958 RESID 101 (A): N 118.631 118.631 121.635 -3.004 RESID 101 (A): HA 4.151 4.151 4.210 -0.059 RESID 101 (A): C 178.600 178.600 179.538 -0.938 RESID 101 (A): CA 54.397 54.397 54.339 0.058 RESID 101 (A): CB 18.810 18.810 18.604 0.206 RESID 101 (A): H 8.716 8.716 7.613 1.103 RESID 102 (L): N 115.083 115.083 119.081 -3.998 RESID 102 (L): HA 3.614 3.614 3.887 -0.273 RESID 102 (L): C 179.573 179.573 179.150 0.423 RESID 102 (L): CA 57.844 57.844 57.538 0.306 RESID 102 (L): CB 42.714 42.714 41.506 1.208 RESID 102 (L): H 7.171 7.171 7.701 -0.530 RESID 103 (G): N 104.501 104.501 105.041 -0.540 RESID 103 (G): C 175.145 175.145 175.602 -0.457 RESID 103 (G): CA 46.708 46.708 47.392 -0.684 RESID 103 (G): H 7.365 7.365 8.450 -1.085 RESID 104 (T): N 118.860 118.860 118.697 0.163 RESID 104 (T): HA 3.737 3.737 3.838 -0.101 RESID 104 (T): C 176.354 176.354 176.488 -0.134 RESID 104 (T): CA 65.799 65.799 66.528 -0.730 RESID 104 (T): CB 67.961 67.961 68.232 -0.271 RESID 104 (T): H 7.343 7.343 7.396 -0.053 RESID 105 (I): N 118.663 118.663 121.592 -2.929 RESID 105 (I): HA 3.504 3.504 3.773 -0.269 RESID 105 (I): C 177.391 177.391 177.365 0.026 RESID 105 (I): CA 65.550 65.550 64.953 0.597 RESID 105 (I): CB 37.750 37.750 37.505 0.245 RESID 105 (I): H 7.589 7.589 7.525 0.064 RESID 106 (R): N 126.041 126.041 120.535 5.506 RESID 106 (R): HA 3.580 3.580 3.834 -0.254 RESID 106 (R): C 176.614 176.614 178.115 -1.501 RESID 106 (R): CA 60.267 60.267 60.128 0.139 RESID 106 (R): CB 27.316 27.316 30.022 -2.706 RESID 106 (R): H 7.307 7.307 7.935 -0.628 RESID 107 (D): N 117.480 117.480 117.308 0.172 RESID 107 (D): HA 4.348 4.348 4.472 -0.124 RESID 107 (D): C 177.189 177.189 177.724 -0.535 RESID 107 (D): CA 56.500 56.500 56.909 -0.409 RESID 107 (D): CB 39.674 39.674 40.706 -1.032 RESID 107 (D): H 8.202 8.202 8.271 -0.069 RESID 108 (I): N 117.715 117.715 118.118 -0.403 RESID 108 (I): HA 3.856 3.856 4.012 -0.156 RESID 108 (I): C 178.427 178.427 177.726 0.701 RESID 108 (I): CA 63.977 63.977 63.547 0.430 RESID 108 (I): CB 39.451 39.451 39.141 0.310 RESID 108 (I): H 7.107 7.107 7.477 -0.370 RESID 109 (I): N 111.534 111.534 118.009 -6.475 RESID 109 (I): HA 3.735 3.735 3.423 0.312 RESID 109 (I): C 177.305 177.305 177.219 0.086 RESID 109 (I): CA 64.605 64.605 64.663 -0.058 RESID 109 (I): CB 37.411 37.411 37.460 -0.049 RESID 109 (I): H 7.501 7.501 8.230 -0.729 RESID 110 (E): N 127.123 127.123 122.641 4.482 RESID 110 (E): HA 4.298 4.298 4.262 0.036 RESID 110 (E): C 177.391 177.391 177.033 0.358 RESID 110 (E): CA 62.331 62.331 60.404 1.927 RESID 110 (E): CB 27.848 27.848 28.518 -0.670 RESID 110 (E): H 8.867 8.867 8.552 0.315 RESID 111 (P): HA 4.616 4.616 4.330 0.286 RESID 111 (P): C 177.417 177.417 177.997 -0.580 RESID 111 (P): CA 65.235 65.235 64.588 0.647 RESID 111 (P): CB 31.035 31.035 31.363 -0.327 RESID 112 (R): N 114.612 114.612 117.893 -3.281 RESID 112 (R): HA 4.568 4.568 4.526 0.042 RESID 112 (R): C 175.792 175.792 176.620 -0.828 RESID 112 (R): CA 55.741 55.741 55.929 -0.188 RESID 112 (R): CB 30.504 30.504 30.135 0.369 RESID 112 (R): H 6.542 6.542 7.563 -1.021 RESID 113 (G): N 106.474 106.474 106.208 0.266 RESID 113 (G): C 174.347 174.347 174.031 0.316 RESID 113 (G): CA 45.640 45.640 45.116 0.524 RESID 113 (G): H 7.845 7.845 7.867 -0.022 RESID 114 (A): N 122.280 122.280 124.123 -1.843 RESID 114 (A): HA 4.279 4.279 4.909 -0.630 RESID 114 (A): C 176.785 176.785 177.258 -0.473 RESID 114 (A): CA 53.391 53.391 52.229 1.162 RESID 114 (A): CB 19.612 19.612 19.712 -0.100 RESID 114 (A): H 7.535 7.535 8.042 -0.507 RESID 115 (T): N 120.909 120.909 119.240 1.669 RESID 115 (T): HA 4.478 4.478 4.658 -0.180 RESID 115 (T): C 172.963 172.963 173.411 -0.448 RESID 115 (T): CA 62.825 62.825 62.545 0.280 RESID 115 (T): CB 69.501 69.501 69.335 0.165 RESID 115 (T): H 7.902 7.902 8.692 -0.790 RESID 116 (I): N 129.162 129.162 128.549 0.613 RESID 116 (I): HA 5.297 5.297 5.108 0.189 RESID 116 (I): C 177.056 177.056 175.854 1.202 RESID 116 (I): CA 60.523 60.523 60.450 0.073 RESID 116 (I): CB 38.300 38.300 39.346 -1.046 RESID 116 (I): H 8.784 8.784 8.882 -0.098 RESID 117 (V): N 122.981 122.981 121.897 1.084 RESID 117 (V): HA 4.594 4.594 4.715 -0.121 RESID 117 (V): C 175.190 175.190 176.101 -0.911 RESID 117 (V): CA 58.929 58.929 59.146 -0.217 RESID 117 (V): CB 32.364 32.364 34.755 -2.391 RESID 117 (V): H 8.812 8.812 8.847 -0.035 RESID 118 (G): N 108.558 108.558 106.346 2.212 RESID 118 (G): C 175.792 175.792 174.704 1.088 RESID 118 (G): CA 47.746 47.746 45.779 1.967 RESID 118 (G): H 9.297 9.297 8.835 0.462 RESID 119 (H): N 118.402 118.402 118.998 -0.596 RESID 119 (H): HA 4.772 4.772 4.885 -0.113 RESID 119 (H): C 175.866 175.866 175.249 0.617 RESID 119 (H): CA 55.602 55.602 57.085 -1.483 RESID 119 (H): CB 28.856 28.856 30.101 -1.245 RESID 119 (H): H 8.901 8.901 8.094 0.807 RESID 120 (W): N 124.300 124.300 125.710 -1.410 RESID 120 (W): HA 6.293 6.293 5.265 1.028 RESID 120 (W): C 173.113 173.113 173.344 -0.231 RESID 120 (W): CA 53.504 53.504 53.988 -0.484 RESID 120 (W): CB 35.286 35.286 33.102 2.184 RESID 120 (W): H 8.455 8.455 9.183 -0.728 RESID 121 (P): HA 4.597 4.597 3.901 0.696 RESID 121 (P): C 176.243 176.243 176.708 -0.465 RESID 121 (P): CA 63.450 63.450 62.506 0.944 RESID 121 (P): CB 32.097 32.097 32.074 0.023 RESID 122 (T): N 110.568 110.568 113.187 -2.619 RESID 122 (T): HA 4.232 4.232 3.835 0.397 RESID 122 (T): C 176.424 176.424 175.256 1.168 RESID 122 (T): CA 62.079 62.079 63.083 -1.004 RESID 122 (T): CB 68.758 68.758 68.978 -0.220 RESID 122 (T): H 7.560 7.560 8.145 -0.585 RESID 123 (A): N 126.038 126.038 123.505 2.533 RESID 123 (A): HA 4.269 4.269 3.934 0.335 RESID 123 (A): C 178.862 178.862 177.597 1.265 RESID 123 (A): CA 53.882 53.882 52.553 1.329 RESID 123 (A): CB 18.284 18.284 17.289 0.995 RESID 123 (A): H 7.144 7.144 8.136 -0.992 RESID 124 (G): N 111.468 111.468 105.878 5.590 RESID 124 (G): C 173.775 173.775 175.448 -1.673 RESID 124 (G): CA 45.381 45.381 45.436 -0.055 RESID 124 (G): H 9.058 9.058 8.097 0.961 RESID 125 (Y): N 119.088 119.088 117.907 1.181 RESID 125 (Y): HA 4.942 4.942 4.281 0.661 RESID 125 (Y): C 175.581 175.581 177.115 -1.534 RESID 125 (Y): CA 56.762 56.762 59.316 -2.554 RESID 125 (Y): CB 40.550 40.550 38.711 1.839 RESID 125 (Y): H 8.008 8.008 8.145 -0.137 RESID 126 (H): N 121.799 121.799 113.810 7.989 RESID 126 (H): HA 5.013 5.013 3.715 1.298 RESID 126 (H): C 171.969 171.969 172.924 -0.955 RESID 126 (H): CA 54.147 54.147 56.245 -2.098 RESID 126 (H): CB 28.387 28.387 28.015 0.372 RESID 126 (H): H 9.512 9.512 7.528 1.984 RESID 127 (F): N 117.258 117.258 115.671 1.587 RESID 127 (F): HA 4.923 4.923 4.490 0.433 RESID 127 (F): C 172.722 172.722 176.185 -3.463 RESID 127 (F): CA 55.300 55.300 56.053 -0.754 RESID 127 (F): CB 39.754 39.754 40.972 -1.218 RESID 127 (F): H 7.397 7.397 7.060 0.337 RESID 128 (E): N 120.484 120.484 120.002 0.482 RESID 128 (E): HA 4.363 4.363 4.098 0.265 RESID 128 (E): C 176.033 176.033 176.237 -0.204 RESID 128 (E): CA 57.068 57.068 58.588 -1.520 RESID 128 (E): CB 31.832 31.832 30.154 1.678 RESID 128 (E): H 8.492 8.492 8.926 -0.434 RESID 129 (A): N 123.500 123.500 120.434 3.066 RESID 129 (A): HA 4.698 4.698 4.808 -0.110 RESID 129 (A): C 174.016 174.016 175.349 -1.333 RESID 129 (A): CA 52.454 52.454 51.982 0.472 RESID 129 (A): CB 22.003 22.003 22.355 -0.352 RESID 129 (A): H 9.155 9.155 8.324 0.831 RESID 130 (S): N 110.807 110.807 117.361 -6.554 RESID 130 (S): HA 4.942 4.942 5.118 -0.176 RESID 130 (S): C 176.665 176.665 174.909 1.756 RESID 130 (S): CA 57.471 57.471 57.437 0.034 RESID 130 (S): CB 67.205 67.205 65.381 1.824 RESID 130 (S): H 8.101 8.101 8.693 -0.592 RESID 131 (K): N 129.963 129.963 126.125 3.838 RESID 131 (K): HA 4.449 4.449 4.480 -0.031 RESID 131 (K): C 176.533 176.533 177.796 -1.263 RESID 131 (K): CA 56.900 56.900 56.075 0.825 RESID 131 (K): CB 32.629 32.629 32.392 0.237 RESID 131 (K): H 9.690 9.690 8.828 0.862 RESID 132 (G): N 107.870 107.870 107.302 0.568 RESID 132 (G): C 173.354 173.354 173.528 -0.174 RESID 132 (G): CA 45.646 45.646 44.957 0.689 RESID 132 (G): H 9.187 9.187 8.242 0.945 RESID 133 (L): N 119.088 119.088 121.273 -2.185 RESID 133 (L): HA 4.643 4.643 4.151 0.492 RESID 133 (L): C 177.748 177.748 176.355 1.393 RESID 133 (L): CA 55.476 55.476 55.709 -0.232 RESID 133 (L): CB 40.504 40.504 42.151 -1.647 RESID 133 (L): H 7.098 7.098 7.411 -0.313 RESID 134 (A): N 125.720 125.720 125.890 -0.170 RESID 134 (A): HA 4.237 4.237 4.523 -0.286 RESID 134 (A): C 176.695 176.695 177.191 -0.496 RESID 134 (A): CA 52.288 52.288 52.456 -0.168 RESID 134 (A): CB 19.612 19.612 20.632 -1.020 RESID 134 (A): H 9.154 9.154 9.102 0.052 RESID 135 (D): N 114.952 114.952 117.390 -2.438 RESID 135 (D): HA 4.529 4.529 4.854 -0.325 RESID 135 (D): C 175.130 175.130 175.785 -0.655 RESID 135 (D): CA 52.960 52.960 53.375 -0.415 RESID 135 (D): CB 40.528 40.528 43.570 -3.042 RESID 135 (D): H 8.299 8.299 7.811 0.488 RESID 136 (D): N 114.870 114.870 121.580 -6.710 RESID 136 (D): HA 4.335 4.335 4.373 -0.038 RESID 136 (D): C 176.303 176.303 176.860 -0.557 RESID 136 (D): CA 57.844 57.844 57.050 0.794 RESID 136 (D): CB 40.864 40.864 40.945 -0.081 RESID 136 (D): H 8.433 8.433 8.803 -0.370 RESID 137 (D): N 113.709 113.709 118.068 -4.359 RESID 137 (D): HA 4.831 4.831 4.667 0.164 RESID 137 (D): C 176.514 176.514 175.208 1.306 RESID 137 (D): CA 53.317 53.317 54.140 -0.823 RESID 137 (D): CB 42.458 42.458 42.218 0.240 RESID 137 (D): H 8.232 8.232 8.350 -0.118 RESID 138 (H): N 117.829 117.829 117.680 0.149 RESID 138 (H): HA 5.282 5.282 4.961 0.321 RESID 138 (H): C 175.130 175.130 173.815 1.315 RESID 138 (H): CA 56.599 56.599 55.404 1.195 RESID 138 (H): CB 32.000 32.000 32.473 -0.473 RESID 138 (H): H 7.764 7.764 7.726 0.038 RESID 139 (F): N 123.553 123.553 122.722 0.831 RESID 139 (F): HA 5.019 5.019 4.752 0.267 RESID 139 (F): C 177.477 177.477 177.216 0.261 RESID 139 (F): CA 58.559 58.559 58.652 -0.093 RESID 139 (F): CB 42.872 42.872 39.472 3.400 RESID 139 (F): H 9.955 9.955 9.510 0.445 RESID 140 (V): N 119.420 119.420 120.432 -1.012 RESID 140 (V): HA 3.678 3.678 4.337 -0.659 RESID 140 (V): C 173.023 173.023 175.383 -2.360 RESID 140 (V): CA 62.117 62.117 63.811 -1.694 RESID 140 (V): CB 32.536 32.536 32.729 -0.193 RESID 140 (V): H 9.178 9.178 8.896 0.282 RESID 141 (G): N 105.680 105.680 103.194 2.486 RESID 141 (G): C 171.284 171.284 172.414 -1.130 RESID 141 (G): CA 44.721 44.721 44.273 0.448 RESID 141 (G): H 6.837 6.837 7.485 -0.648 RESID 142 (L): N 118.516 118.516 121.951 -3.435 RESID 142 (L): HA 3.047 3.047 3.885 -0.838 RESID 142 (L): C 173.725 173.725 175.116 -1.391 RESID 142 (L): CA 55.704 55.704 53.213 2.491 RESID 142 (L): CB 38.739 38.739 40.052 -1.313 RESID 142 (L): H 7.423 7.423 7.752 -0.329 RESID 143 (A): N 128.382 128.382 130.485 -2.103 RESID 143 (A): HA 4.474 4.474 4.385 0.089 RESID 143 (A): C 175.685 175.685 177.257 -1.572 RESID 143 (A): CA 49.631 49.631 50.715 -1.084 RESID 143 (A): CB 19.847 19.847 18.679 1.168 RESID 143 (A): H 5.414 5.414 7.670 -2.256 RESID 144 (I): N 126.754 126.754 119.479 7.275 RESID 144 (I): HA 4.315 4.315 4.046 0.269 RESID 144 (I): C 173.725 173.725 175.326 -1.601 RESID 144 (I): CA 56.721 56.721 61.081 -4.361 RESID 144 (I): CB 37.630 37.630 38.588 -0.958 RESID 144 (I): H 8.849 8.849 8.472 0.377 RESID 145 (D): N 125.518 125.518 120.315 5.203 RESID 145 (D): HA 5.796 5.796 4.433 1.363 RESID 145 (D): C 176.830 176.830 175.299 1.531 RESID 145 (D): CA 52.553 52.553 55.673 -3.120 RESID 145 (D): CB 43.502 43.502 41.568 1.934 RESID 145 (D): H 8.088 8.088 8.615 -0.527 RESID 146 (E): N 125.475 125.475 120.742 4.733 RESID 146 (E): HA 4.663 4.663 4.491 0.172 RESID 146 (E): C 177.132 177.132 174.715 2.417 RESID 146 (E): CA 56.273 56.273 56.794 -0.521 RESID 146 (E): CB 32.250 32.250 32.039 0.211 RESID 146 (E): H 8.390 8.390 8.442 -0.052 RESID 147 (D): N 120.137 120.137 119.324 0.813 RESID 147 (D): HA 4.567 4.567 4.731 -0.164 RESID 147 (D): C 178.126 178.126 174.839 3.287 RESID 147 (D): CA 58.001 58.001 54.091 3.910 RESID 147 (D): CB 43.250 43.250 42.349 0.901 RESID 147 (D): H 8.599 8.599 7.803 0.796 RESID 148 (R): N 115.655 115.655 125.478 -9.823 RESID 148 (R): HA 4.698 4.698 3.786 0.912 RESID 148 (R): C 177.704 177.704 175.505 2.199 RESID 148 (R): CA 52.960 52.960 56.940 -3.980 RESID 148 (R): CB 30.814 30.814 28.453 2.361 RESID 148 (R): H 9.762 9.762 8.981 0.781 RESID 149 (Q): N 116.313 116.313 115.645 0.668 RESID 149 (Q): HA 5.299 5.299 3.897 1.402 RESID 149 (Q): C 175.142 175.142 173.992 1.150 RESID 149 (Q): CA 53.401 53.401 56.216 -2.815 RESID 149 (Q): CB 30.841 30.841 27.996 2.845 RESID 149 (Q): H 7.622 7.622 8.340 -0.718 RESID 150 (P): HA 4.681 4.681 4.482 0.199 RESID 150 (P): C 179.483 179.483 176.596 2.887 RESID 150 (P): CA 65.326 65.326 62.777 2.549 RESID 150 (P): CB 30.652 30.652 32.246 -1.594 RESID 151 (E): N 122.981 122.981 120.267 2.714 RESID 151 (E): HA 4.401 4.401 4.450 -0.049 RESID 151 (E): C 177.041 177.041 176.970 0.071 RESID 151 (E): CA 58.398 58.398 56.972 1.426 RESID 151 (E): CB 27.582 27.582 30.032 -2.450 RESID 151 (E): H 10.520 10.520 8.661 1.859 RESID 152 (L): N 120.119 120.119 120.833 -0.714 RESID 152 (L): HA 4.691 4.691 4.748 -0.057 RESID 152 (L): C 177.222 177.222 177.237 -0.015 RESID 152 (L): CA 54.309 54.309 54.389 -0.080 RESID 152 (L): CB 41.935 41.935 41.979 -0.044 RESID 152 (L): H 7.589 7.589 7.906 -0.317 RESID 153 (T): N 119.637 119.637 117.267 2.370 RESID 153 (T): HA 3.592 3.592 3.909 -0.317 RESID 153 (T): C 174.178 174.178 175.893 -1.715 RESID 153 (T): CA 67.960 67.960 67.205 0.755 RESID 153 (T): CB 69.023 69.023 68.310 0.713 RESID 153 (T): H 7.469 7.469 8.052 -0.583 RESID 154 (A): N 123.665 123.665 121.475 2.190 RESID 154 (A): HA 3.888 3.888 4.153 -0.265 RESID 154 (A): C 180.417 180.417 179.577 0.840 RESID 154 (A): CA 56.538 56.538 54.424 2.114 RESID 154 (A): CB 17.222 17.222 18.376 -1.154 RESID 154 (A): H 9.077 9.077 8.536 0.541 RESID 155 (E): N 119.661 119.661 119.091 0.570 RESID 155 (E): HA 4.252 4.252 4.088 0.165 RESID 155 (E): C 178.518 178.518 179.283 -0.765 RESID 155 (E): CA 58.818 58.818 59.244 -0.426 RESID 155 (E): CB 29.707 29.707 29.241 0.466 RESID 155 (E): H 8.647 8.647 7.748 0.899 RESID 156 (R): N 120.739 120.739 119.521 1.218 RESID 156 (R): HA 4.218 4.218 4.172 0.046 RESID 156 (R): C 177.252 177.252 178.886 -1.634 RESID 156 (R): CA 60.469 60.469 59.446 1.023 RESID 156 (R): CB 31.023 31.023 30.396 0.627 RESID 156 (R): H 8.129 8.129 8.410 -0.281 RESID 157 (V): N 117.372 117.372 115.460 1.912 RESID 157 (V): HA 3.319 3.319 3.784 -0.465 RESID 157 (V): C 177.192 177.192 177.650 -0.458 RESID 157 (V): CA 67.400 67.400 66.000 1.400 RESID 157 (V): CB 31.832 31.832 31.299 0.533 RESID 157 (V): H 8.578 8.578 8.169 0.409 RESID 158 (E): N 118.631 118.631 122.304 -3.673 RESID 158 (E): HA 4.197 4.197 4.367 -0.170 RESID 158 (E): C 179.995 179.995 178.967 1.028 RESID 158 (E): CA 59.738 59.738 59.590 0.148 RESID 158 (E): CB 29.177 29.177 29.616 -0.438 RESID 158 (E): H 8.046 8.046 7.461 0.585 RESID 159 (K): N 118.860 118.860 120.231 -1.371 RESID 159 (K): HA 4.186 4.186 4.120 0.066 RESID 159 (K): C 179.844 179.844 179.073 0.771 RESID 159 (K): CA 59.995 59.995 60.153 -0.158 RESID 159 (K): CB 33.692 33.692 32.639 1.053 RESID 159 (K): H 8.522 8.522 8.391 0.131 RESID 160 (W): N 125.100 125.100 120.683 4.417 RESID 160 (W): HA 4.370 4.370 4.510 -0.140 RESID 160 (W): C 178.006 178.006 177.740 0.266 RESID 160 (W): CA 62.814 62.814 61.874 0.940 RESID 160 (W): CB 28.792 28.792 29.480 -0.688 RESID 160 (W): H 9.076 9.076 8.697 0.379 RESID 161 (V): N 118.402 118.402 118.718 -0.316 RESID 161 (V): HA 3.370 3.370 3.198 0.172 RESID 161 (V): C 179.392 179.392 178.437 0.955 RESID 161 (V): CA 67.004 67.004 66.610 0.394 RESID 161 (V): CB 30.350 30.350 31.183 -0.834 RESID 161 (V): H 9.024 9.024 7.617 1.407 RESID 162 (K): N 123.209 123.209 119.861 3.348 RESID 162 (K): HA 4.002 4.002 3.917 0.085 RESID 162 (K): C 178.759 178.759 179.224 -0.465 RESID 162 (K): CA 60.372 60.372 59.862 0.510 RESID 162 (K): CB 32.364 32.364 32.180 0.184 RESID 162 (K): H 7.820 7.820 8.275 -0.455 RESID 163 (Q): N 121.722 121.722 118.083 3.639 RESID 163 (Q): HA 4.190 4.190 4.092 0.098 RESID 163 (Q): C 179.935 179.935 178.872 1.063 RESID 163 (Q): CA 59.726 59.726 58.395 1.331 RESID 163 (Q): CB 29.022 29.022 28.829 0.193 RESID 163 (Q): H 8.126 8.126 7.864 0.262 RESID 164 (I): N 114.390 114.390 116.517 -2.127 RESID 164 (I): HA 3.990 3.990 3.753 0.237 RESID 164 (I): C 178.156 178.156 177.504 0.652 RESID 164 (I): CA 65.176 65.176 64.036 1.140 RESID 164 (I): CB 37.678 37.678 36.946 0.732 RESID 164 (I): H 9.110 9.110 8.214 0.896 RESID 165 (S): N 119.660 119.660 116.939 2.721 RESID 165 (S): HA 3.976 3.976 3.993 -0.017 RESID 165 (S): C 176.438 176.438 176.062 0.376 RESID 165 (S): CA 63.180 63.180 62.768 0.412 RESID 165 (S): CB 62.383 62.383 62.615 -0.232 RESID 165 (S): H 8.278 8.278 8.421 -0.143 RESID 166 (E): N 122.290 122.290 118.056 4.234 RESID 166 (E): HA 4.210 4.210 4.229 -0.019 RESID 166 (E): C 179.965 179.965 176.916 3.049 RESID 166 (E): CA 59.195 59.195 57.365 1.830 RESID 166 (E): CB 29.244 29.244 29.285 -0.041 RESID 166 (E): H 7.345 7.345 7.732 -0.387 RESID 167 (E): N 120.787 120.787 118.791 1.996 RESID 167 (E): HA 3.939 3.939 4.073 -0.134 RESID 167 (E): C 178.518 178.518 177.640 0.878 RESID 167 (E): CA 60.000 60.000 58.331 1.669 RESID 167 (E): CB 30.800 30.800 30.488 0.312 RESID 167 (E): H 8.413 8.413 7.602 0.811 RESID 168 (L): N 115.420 115.420 117.044 -1.624 RESID 168 (L): HA 4.137 4.137 4.257 -0.120 RESID 168 (L): C 175.896 175.896 176.699 -0.803 RESID 168 (L): CA 54.780 54.780 55.222 -0.442 RESID 168 (L): CB 43.300 43.300 42.487 0.813 RESID 168 (L): H 8.553 8.553 8.043 0.510 RESID 169 (H): N 113.347 113.347 112.953 0.394 RESID 169 (H): HA 4.351 4.351 4.350 0.001 RESID 169 (H): C 175.835 175.835 175.433 0.402 RESID 169 (H): CA 56.273 56.273 57.059 -0.786 RESID 169 (H): CB 25.722 25.722 26.505 -0.783 RESID 169 (H): H 7.550 7.550 7.926 -0.376 RESID 170 (L): N 117.250 117.250 117.285 -0.035 RESID 170 (L): HA 4.003 4.003 4.208 -0.205 RESID 170 (L): C 178.096 178.096 177.641 0.455 RESID 170 (L): CA 57.968 57.968 56.380 1.588 RESID 170 (L): CB 41.858 41.858 41.769 0.090 RESID 170 (L): H 8.069 8.069 7.833 0.236 RESID 171 (D): N 117.300 117.300 120.795 -3.495 RESID 171 (D): HA 4.335 4.335 4.178 0.157 RESID 171 (D): C 177.915 177.915 177.818 0.097 RESID 171 (D): CA 56.690 56.690 58.159 -1.469 RESID 171 (D): CB 40.060 40.060 40.791 -0.731 RESID 171 (D): H 8.732 8.732 8.173 0.559 RESID 172 (E): N 119.203 119.203 116.094 3.109 RESID 172 (E): HA 4.227 4.227 4.173 0.054 RESID 172 (E): C 178.277 178.277 177.218 1.059 RESID 172 (E): CA 58.132 58.132 58.539 -0.408 RESID 172 (E): CB 30.000 30.000 29.214 0.786 RESID 172 (E): H 7.804 7.804 8.771 -0.967 RESID 173 (I): N 119.519 119.519 117.075 2.444 RESID 173 (I): HA 4.053 4.053 4.128 -0.075 RESID 173 (I): C 178.006 178.006 178.180 -0.174 RESID 173 (I): CA 63.600 63.600 63.250 0.350 RESID 173 (I): CB 39.000 39.000 39.315 -0.315 RESID 173 (I): H 7.787 7.787 7.618 0.169 RESID 174 (L): N 121.260 121.260 117.969 3.291 RESID 174 (L): HA 4.286 4.286 4.302 -0.016 RESID 174 (L): C 177.704 177.704 177.423 0.281 RESID 174 (L): CA 56.273 56.273 57.327 -1.054 RESID 174 (L): CB 42.459 42.459 42.485 -0.026 RESID 174 (L): H 8.241 8.241 8.427 -0.186 RESID 175 (N): N 118.280 118.280 117.625 0.655 RESID 175 (N): HA 4.829 4.829 4.824 0.005 RESID 175 (N): C 173.846 173.846 174.899 -1.053 RESID 175 (N): CA 53.222 53.222 51.667 1.555 RESID 175 (N): CB 39.271 39.271 39.272 -0.001 RESID 175 (N): H 7.883 7.883 8.034 -0.151 N HA C CA CB H RESID 3 (I): 2.783 0.205 -0.059 0.846 0.810 0.323 RESID 4 (T): -1.893 -0.023 -1.053 0.555 -0.712 0.219 RESID 5 (G): 3.670 ----- -1.163 0.449 ----- -0.295 RESID 6 (I): -0.211 0.577 0.620 -0.771 -0.118 -0.148 RESID 7 (F): 0.181 0.234 -0.503 -0.801 1.364 0.129 RESID 8 (F): -1.594 0.927 -3.038 -0.146 1.857 -0.342 RESID 9 (G): -0.880 ----- -0.046 0.689 ----- -0.227 RESID 10 (S): -0.192 0.257 0.189 0.263 -0.362 0.587 RESID 11 (D): -16.858 0.356 2.176 -0.207 -1.288 2.395 RESID 12 (T): -1.699 0.467 -0.994 -2.904 -0.410 1.075 RESID 13 (G): 1.644 ----- 1.726 1.409 ----- -0.411 RESID 14 (N): 9.514 0.133 1.922 1.629 -1.899 2.538 RESID 15 (T): 5.894 0.322 1.346 1.912 -0.560 3.526 RESID 16 (E): -1.595 -0.364 -1.227 -0.407 -0.811 -1.395 RESID 17 (N): 0.072 -0.132 0.518 0.501 -0.323 0.080 RESID 18 (I): -0.665 -0.011 -0.164 -0.767 -2.015 0.886 RESID 19 (A): 0.847 -0.171 -0.702 0.195 0.786 -0.192 RESID 20 (K): -2.460 -0.162 0.725 0.241 -0.278 -0.390 RESID 21 (M): 5.525 -0.156 0.522 0.890 1.706 0.289 RESID 22 (I): 0.845 -0.341 -0.168 0.511 -0.200 0.434 RESID 23 (Q): -0.582 -0.374 -1.152 0.409 -0.752 -0.347 RESID 24 (K): 1.635 -0.089 -0.756 0.515 0.442 -0.341 RESID 25 (Q): 0.769 -0.127 1.274 0.343 -0.180 0.027 RESID 26 (L): 2.557 -0.210 -0.212 1.902 1.053 0.756 RESID 27 (G): 2.174 ----- 1.478 -0.384 ----- 0.146 RESID 28 (K): 2.360 -0.086 -0.649 0.623 -0.416 0.156 RESID 29 (D): -0.562 0.034 -1.055 -1.142 -0.983 0.497 RESID 30 (V): 2.887 0.106 -0.175 0.109 0.122 0.072 RESID 31 (A): 3.928 0.351 0.472 -0.499 0.846 -0.103 RESID 32 (D): -0.438 -0.257 0.400 -0.003 -1.244 -0.512 RESID 33 (V): -2.482 -0.126 -0.930 -0.747 0.574 -0.073 RESID 34 (H): -0.466 -0.331 -0.486 -1.769 -0.695 -0.379 RESID 35 (D): 4.001 -1.600 3.642 -0.697 -2.029 -0.183 RESID 36 (I): -19.489 0.263 -0.246 -2.558 2.276 0.973 RESID 37 (A): 3.708 0.080 -0.227 -0.401 0.465 0.269 RESID 38 (K): -1.660 0.356 -0.682 -2.993 0.547 -0.210 RESID 39 (S): 0.927 0.805 -2.250 -0.498 1.560 -0.474 RESID 40 (S): 3.784 0.144 0.041 -1.168 0.860 1.017 RESID 41 (K): -0.253 -0.305 -1.039 1.156 0.735 0.304 RESID 42 (E): -0.295 -0.056 0.468 1.620 -0.252 0.248 RESID 43 (D): -1.364 -0.034 -1.081 0.575 -0.188 0.036 RESID 44 (L): -1.204 -0.355 -0.541 1.580 0.770 -0.816 RESID 45 (E): -4.002 -0.409 -0.959 -0.076 0.899 -0.226 RESID 46 (A): -2.312 -0.117 -0.930 0.482 0.175 -0.332 RESID 47 (Y): -1.601 0.289 -0.159 -2.086 2.210 -0.184 RESID 48 (D): 0.273 0.023 -0.515 0.049 -0.994 1.026 RESID 49 (I): -0.522 0.244 0.410 0.141 0.358 -0.511 RESID 50 (L): 0.678 0.408 -0.771 -0.955 3.368 0.052 RESID 51 (L): -1.750 0.582 0.510 -0.750 -0.044 -0.074 RESID 52 (L): -2.293 0.335 -2.033 -0.669 -2.196 -0.234 RESID 53 (G): -1.175 ----- 3.185 0.226 ----- 0.087 RESID 54 (I): 2.704 1.050 ----- -0.771 0.878 0.822 RESID 55 (P): ----- 0.385 -1.430 -0.001 -0.155 ----- RESID 56 (T): -2.287 -0.553 -1.977 0.520 -1.607 -1.156 RESID 57 (W): 5.904 -2.136 -2.925 -0.914 2.425 -0.132 RESID 58 (Y): -6.595 0.306 0.325 -1.596 -1.404 -3.153 RESID 59 (Y): -6.491 -0.764 1.033 2.471 -5.639 -0.012 RESID 60 (G): -6.117 ----- -0.060 0.787 ----- -0.255 RESID 61 (E): 0.711 -0.181 -0.402 0.184 -0.628 0.218 RESID 62 (A): -0.139 -0.684 -0.912 0.587 0.769 0.155 RESID 63 (Q): 2.046 -0.183 -0.648 1.800 ----- -2.433 RESID 64 (C): 3.379 0.043 -1.167 -0.284 0.337 0.451 RESID 65 (D): 2.002 0.042 2.301 1.815 1.053 -1.158 RESID 66 (W): 1.519 -0.072 -1.444 1.412 -0.457 -0.210 RESID 67 (D): -1.677 -0.567 1.239 -0.427 1.492 -0.496 RESID 68 (D): -3.289 -0.054 -0.292 -0.069 -0.164 -0.066 RESID 69 (F): 3.314 0.042 1.447 0.236 1.771 0.278 RESID 70 (F): 2.360 0.747 -0.317 -3.956 -0.844 0.549 RESID 71 (P): ----- 0.090 1.780 1.251 -0.035 ----- RESID 72 (T): 1.143 -0.170 -0.052 1.227 -1.247 -0.039 RESID 73 (L): 1.111 -0.043 -0.248 -0.013 1.461 -0.049 RESID 74 (E): -5.076 -0.479 -0.403 -0.372 0.992 -0.243 RESID 75 (E): -1.152 0.044 0.839 -0.081 -0.250 -0.223 RESID 76 (I): 1.674 -0.155 -0.886 0.341 0.127 0.139 RESID 77 (D): 0.713 0.218 1.706 -0.511 -1.017 0.361 RESID 78 (F): 2.027 -0.527 -0.086 2.324 0.291 0.296 RESID 79 (N): 0.794 0.002 0.182 1.174 0.549 0.252 RESID 80 (G): 0.446 ----- -0.292 0.178 ----- -0.097 RESID 81 (K): -1.448 0.772 0.127 -0.720 0.099 0.435 RESID 82 (L): 4.454 0.224 -0.772 -0.549 0.775 -0.212 RESID 83 (V): 0.277 0.472 -0.663 -1.019 0.237 -0.166 RESID 84 (A): 0.976 -0.180 -0.080 0.236 0.883 -0.042 RESID 85 (L): 2.526 -0.026 -1.322 -0.715 -0.210 2.260 RESID 86 (F): -3.050 0.369 -0.047 -0.552 1.235 -0.083 RESID 87 (G): -1.496 ----- -1.192 0.635 ----- -0.204 RESID 88 (C): -3.047 1.304 1.090 -0.809 0.496 -2.769 RESID 89 (G): -0.724 ----- 1.546 1.435 ----- 0.258 RESID 90 (D): 4.940 0.533 0.812 0.143 -0.749 0.388 RESID 91 (Q): 1.885 -0.705 -1.002 2.184 1.532 1.137 RESID 92 (E): -2.845 0.533 0.017 -1.473 1.179 -0.096 RESID 93 (D): 3.424 -0.316 -1.796 0.100 -1.631 0.215 RESID 94 (Y): -3.815 -0.173 -0.517 0.295 0.932 -1.038 RESID 95 (A): -1.584 0.091 1.468 1.075 1.627 -0.974 RESID 96 (E): -0.633 -0.062 -1.869 -0.291 -0.328 0.622 RESID 97 (Y): 4.732 0.381 5.054 0.480 2.173 -0.083 RESID 98 (F): 0.373 0.558 -0.985 0.058 -0.313 0.104 RESID 99 (C): -3.377 -0.074 -0.385 2.806 -1.171 -0.263 RESID 100 (D): -4.964 -0.323 1.719 0.549 0.774 -0.958 RESID 101 (A): -3.004 -0.059 -0.938 0.058 0.206 1.103 RESID 102 (L): -3.998 -0.273 0.423 0.306 1.208 -0.530 RESID 103 (G): -0.540 ----- -0.457 -0.684 ----- -1.085 RESID 104 (T): 0.163 -0.101 -0.134 -0.730 -0.271 -0.053 RESID 105 (I): -2.929 -0.269 0.026 0.597 0.245 0.064 RESID 106 (R): 5.506 -0.254 -1.501 0.139 -2.706 -0.628 RESID 107 (D): 0.172 -0.124 -0.535 -0.409 -1.032 -0.069 RESID 108 (I): -0.403 -0.156 0.701 0.430 0.310 -0.370 RESID 109 (I): -6.475 0.312 0.086 -0.058 -0.049 -0.729 RESID 110 (E): 4.482 0.036 0.358 1.927 -0.670 0.315 RESID 111 (P): ----- 0.286 -0.580 0.647 -0.327 ----- RESID 112 (R): -3.281 0.042 -0.828 -0.188 0.369 -1.021 RESID 113 (G): 0.266 ----- 0.316 0.524 ----- -0.022 RESID 114 (A): -1.843 -0.630 -0.473 1.162 -0.100 -0.507 RESID 115 (T): 1.669 -0.180 -0.448 0.280 0.165 -0.790 RESID 116 (I): 0.613 0.189 1.202 0.073 -1.046 -0.098 RESID 117 (V): 1.084 -0.121 -0.911 -0.217 -2.391 -0.035 RESID 118 (G): 2.212 ----- 1.088 1.967 ----- 0.462 RESID 119 (H): -0.596 -0.113 0.617 -1.483 -1.245 0.807 RESID 120 (W): -1.410 1.028 -0.231 -0.484 2.184 -0.728 RESID 121 (P): ----- 0.696 -0.465 0.944 0.023 ----- RESID 122 (T): -2.619 0.397 1.168 -1.004 -0.220 -0.585 RESID 123 (A): 2.533 0.335 1.265 1.329 0.995 -0.992 RESID 124 (G): 5.590 ----- -1.673 -0.055 ----- 0.961 RESID 125 (Y): 1.181 0.661 -1.534 -2.554 1.839 -0.137 RESID 126 (H): 7.989 1.298 -0.955 -2.098 0.372 1.984 RESID 127 (F): 1.587 0.433 -3.463 -0.754 -1.218 0.337 RESID 128 (E): 0.482 0.265 -0.204 -1.520 1.678 -0.434 RESID 129 (A): 3.066 -0.110 -1.333 0.472 -0.352 0.831 RESID 130 (S): -6.554 -0.176 1.756 0.034 1.824 -0.592 RESID 131 (K): 3.838 -0.031 -1.263 0.825 0.237 0.862 RESID 132 (G): 0.568 ----- -0.174 0.689 ----- 0.945 RESID 133 (L): -2.185 0.492 1.393 -0.232 -1.647 -0.313 RESID 134 (A): -0.170 -0.286 -0.496 -0.168 -1.020 0.052 RESID 135 (D): -2.438 -0.325 -0.655 -0.415 -3.042 0.488 RESID 136 (D): -6.710 -0.038 -0.557 0.794 -0.081 -0.370 RESID 137 (D): -4.359 0.164 1.306 -0.823 0.240 -0.118 RESID 138 (H): 0.149 0.321 1.315 1.195 -0.473 0.038 RESID 139 (F): 0.831 0.267 0.261 -0.093 3.400 0.445 RESID 140 (V): -1.012 -0.659 -2.360 -1.694 -0.193 0.282 RESID 141 (G): 2.486 ----- -1.130 0.448 ----- -0.648 RESID 142 (L): -3.435 -0.838 -1.391 2.491 -1.313 -0.329 RESID 143 (A): -2.103 0.089 -1.572 -1.084 1.168 -2.256 RESID 144 (I): 7.275 0.269 -1.601 -4.361 -0.958 0.377 RESID 145 (D): 5.203 1.363 1.531 -3.120 1.934 -0.527 RESID 146 (E): 4.733 0.172 2.417 -0.521 0.211 -0.052 RESID 147 (D): 0.813 -0.164 3.287 3.910 0.901 0.796 RESID 148 (R): -9.823 0.912 2.199 -3.980 2.361 0.781 RESID 149 (Q): 0.668 1.402 1.150 -2.815 2.845 -0.718 RESID 150 (P): ----- 0.199 2.887 2.549 -1.594 ----- RESID 151 (E): 2.714 -0.049 0.071 1.426 -2.450 1.859 RESID 152 (L): -0.714 -0.057 -0.015 -0.080 -0.044 -0.317 RESID 153 (T): 2.370 -0.317 -1.715 0.755 0.713 -0.583 RESID 154 (A): 2.190 -0.265 0.840 2.114 -1.154 0.541 RESID 155 (E): 0.570 0.165 -0.765 -0.426 0.466 0.899 RESID 156 (R): 1.218 0.046 -1.634 1.023 0.627 -0.281 RESID 157 (V): 1.912 -0.465 -0.458 1.400 0.533 0.409 RESID 158 (E): -3.673 -0.170 1.028 0.148 -0.438 0.585 RESID 159 (K): -1.371 0.066 0.771 -0.158 1.053 0.131 RESID 160 (W): 4.417 -0.140 0.266 0.940 -0.688 0.379 RESID 161 (V): -0.316 0.172 0.955 0.394 -0.834 1.407 RESID 162 (K): 3.348 0.085 -0.465 0.510 0.184 -0.455 RESID 163 (Q): 3.639 0.098 1.063 1.331 0.193 0.262 RESID 164 (I): -2.127 0.237 0.652 1.140 0.732 0.896 RESID 165 (S): 2.721 -0.017 0.376 0.412 -0.232 -0.143 RESID 166 (E): 4.234 -0.019 3.049 1.830 -0.041 -0.387 RESID 167 (E): 1.996 -0.134 0.878 1.669 0.312 0.811 RESID 168 (L): -1.624 -0.120 -0.803 -0.442 0.813 0.510 RESID 169 (H): 0.394 0.001 0.402 -0.786 -0.783 -0.376 RESID 170 (L): -0.035 -0.205 0.455 1.588 0.090 0.236 RESID 171 (D): -3.495 0.157 0.097 -1.469 -0.731 0.559 RESID 172 (E): 3.109 0.054 1.059 -0.408 0.786 -0.967 RESID 173 (I): 2.444 -0.075 -0.174 0.350 -0.315 0.169 RESID 174 (L): 3.291 -0.016 0.281 -1.054 -0.026 -0.186 RESID 175 (N): 0.655 0.005 -1.053 1.555 -0.001 -0.151 DATA CS_STAT_INFO N RMS: 3.640 ppm Count: 168 Average Difference: -0.077 +/- 3.650 ppm DATA CS_STAT_INFO HA RMS: 0.523 ppm Count: 189 Average Difference: -0.063 +/- 0.520 ppm DATA CS_STAT_INFO C RMS: 1.301 ppm Count: 173 Average Difference: 0.031 +/- 1.304 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 174 Average Difference: -0.089 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 158 Average Difference: -0.071 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.814 ppm Count: 168 Average Difference: -0.030 +/- 0.816 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.776 -0.524 RESID 2 (A): C 174.479 174.479 178.194 -3.715 RESID 2 (A): CA 53.468 53.468 51.568 1.900 RESID 2 (A): CB 19.167 19.167 20.258 -1.091 RESID 3 (I): N 116.571 116.571 115.138 1.433 RESID 3 (I): HA 4.545 4.545 4.380 0.165 RESID 3 (I): C 175.806 175.806 175.912 -0.106 RESID 3 (I): CA 63.195 63.195 62.055 1.140 RESID 3 (I): CB 39.410 39.410 38.640 0.770 RESID 3 (I): H 8.456 8.456 8.206 0.250 RESID 4 (T): N 115.734 115.734 118.809 -3.075 RESID 4 (T): HA 5.124 5.124 5.193 -0.069 RESID 4 (T): C 172.410 172.410 173.723 -1.313 RESID 4 (T): CA 61.724 61.724 61.839 -0.115 RESID 4 (T): CB 70.059 70.059 70.229 -0.170 RESID 4 (T): H 8.244 8.244 8.218 0.026 RESID 5 (G): N 116.016 116.016 112.714 3.302 RESID 5 (G): C 171.077 171.077 172.303 -1.226 RESID 5 (G): CA 43.509 43.509 43.222 0.286 RESID 5 (G): H 8.554 8.554 8.943 -0.389 RESID 6 (I): N 126.504 126.504 126.877 -0.373 RESID 6 (I): HA 5.451 5.451 4.875 0.576 RESID 6 (I): C 175.245 175.245 174.904 0.341 RESID 6 (I): CA 59.918 59.918 60.596 -0.678 RESID 6 (I): CB 38.208 38.208 37.954 0.254 RESID 6 (I): H 8.719 8.719 8.981 -0.262 RESID 7 (F): N 127.559 127.559 126.880 0.679 RESID 7 (F): HA 5.613 5.613 5.076 0.537 RESID 7 (F): C 174.634 174.634 175.307 -0.673 RESID 7 (F): CA 55.663 55.663 57.011 -1.348 RESID 7 (F): CB 41.688 41.688 40.129 1.559 RESID 7 (F): H 9.609 9.609 9.453 0.156 RESID 8 (F): N 120.006 120.006 120.707 -0.701 RESID 8 (F): HA 6.224 6.224 5.436 0.788 RESID 8 (F): C 171.212 171.212 174.353 -3.141 RESID 8 (F): CA 54.679 54.679 55.172 -0.492 RESID 8 (F): CB 43.521 43.521 42.147 1.374 RESID 8 (F): H 8.545 8.545 8.876 -0.331 RESID 9 (G): N 109.650 109.650 109.684 -0.034 RESID 9 (G): C 172.512 172.512 172.586 -0.074 RESID 9 (G): CA 44.318 44.318 43.328 0.990 RESID 9 (G): H 7.701 7.701 7.958 -0.257 RESID 10 (S): N 115.953 115.953 116.365 -0.412 RESID 10 (S): HA 5.001 5.001 4.745 0.256 RESID 10 (S): C 173.439 173.439 172.849 0.590 RESID 10 (S): CA 58.308 58.308 57.829 0.479 RESID 10 (S): CB 66.423 66.423 65.893 0.530 RESID 10 (S): H 8.634 8.634 8.067 0.567 RESID 11 (D): N 104.000 104.000 119.676 -15.676 RESID 11 (D): HA 4.974 4.974 4.644 0.330 RESID 11 (D): C 179.108 179.108 177.425 1.683 RESID 11 (D): CA 55.549 55.549 55.483 0.066 RESID 11 (D): CB 40.100 40.100 41.589 -1.488 RESID 11 (D): H 11.201 11.201 8.940 2.261 RESID 12 (T): N 112.000 112.000 113.157 -1.157 RESID 12 (T): HA 4.804 4.804 4.491 0.313 RESID 12 (T): C 175.080 175.080 176.280 -1.200 RESID 12 (T): CA 60.237 60.237 62.108 -1.871 RESID 12 (T): CB 68.567 68.567 69.176 -0.609 RESID 12 (T): H 9.311 9.311 8.256 1.055 RESID 13 (G): N 112.221 112.221 111.386 0.835 RESID 13 (G): C 176.690 176.690 174.757 1.933 RESID 13 (G): CA 46.300 46.300 45.306 0.994 RESID 13 (G): H 8.000 8.000 8.253 -0.253 RESID 14 (N): N 128.520 128.520 118.618 9.902 RESID 14 (N): HA 4.626 4.626 4.518 0.108 RESID 14 (N): C 178.888 178.888 177.068 1.820 RESID 14 (N): CA 57.064 57.064 55.579 1.485 RESID 14 (N): CB 36.834 36.834 38.884 -2.050 RESID 14 (N): H 11.112 11.112 7.919 3.193 RESID 15 (T): N 122.550 122.550 113.000 9.550 RESID 15 (T): HA 4.369 4.369 4.002 0.367 RESID 15 (T): C 176.786 176.786 175.579 1.207 RESID 15 (T): CA 67.325 67.325 65.281 2.044 RESID 15 (T): CB 67.961 67.961 68.438 -0.477 RESID 15 (T): H 11.327 11.327 7.818 3.509 RESID 16 (E): N 120.578 120.578 121.852 -1.274 RESID 16 (E): HA 2.287 2.287 2.443 -0.156 RESID 16 (E): C 176.642 176.642 177.765 -1.123 RESID 16 (E): CA 59.069 59.069 59.115 -0.046 RESID 16 (E): CB 28.377 28.377 29.047 -0.670 RESID 16 (E): H 6.590 6.590 8.408 -1.818 RESID 17 (N): N 118.000 118.000 117.829 0.171 RESID 17 (N): HA 4.310 4.310 4.447 -0.137 RESID 17 (N): C 178.255 178.255 177.700 0.555 RESID 17 (N): CA 56.301 56.301 55.759 0.542 RESID 17 (N): CB 37.638 37.638 37.980 -0.342 RESID 17 (N): H 7.705 7.705 7.565 0.140 RESID 18 (I): N 119.430 119.430 120.139 -0.709 RESID 18 (I): HA 3.652 3.652 3.638 0.014 RESID 18 (I): C 177.564 177.564 177.632 -0.068 RESID 18 (I): CA 62.500 62.500 63.158 -0.658 RESID 18 (I): CB 34.551 34.551 36.416 -1.865 RESID 18 (I): H 8.141 8.141 7.209 0.932 RESID 19 (A): N 123.208 123.208 122.506 0.702 RESID 19 (A): HA 3.669 3.669 3.858 -0.189 RESID 19 (A): C 178.888 178.888 179.610 -0.722 RESID 19 (A): CA 55.655 55.655 55.495 0.160 RESID 19 (A): CB 18.815 18.815 18.041 0.774 RESID 19 (A): H 8.304 8.304 8.335 -0.031 RESID 20 (K): N 116.460 116.460 119.078 -2.618 RESID 20 (K): HA 3.816 3.816 3.998 -0.182 RESID 20 (K): C 179.666 179.666 179.081 0.585 RESID 20 (K): CA 59.822 59.822 59.491 0.331 RESID 20 (K): CB 32.098 32.098 32.354 -0.256 RESID 20 (K): H 7.722 7.722 8.092 -0.370 RESID 21 (M): N 123.880 123.880 118.517 5.363 RESID 21 (M): HA 3.946 3.946 4.109 -0.163 RESID 21 (M): C 179.435 179.435 178.838 0.597 RESID 21 (M): CA 59.662 59.662 58.976 0.686 RESID 21 (M): CB 34.262 34.262 32.628 1.634 RESID 21 (M): H 8.336 8.336 8.118 0.218 RESID 22 (I): N 122.065 122.065 121.229 0.836 RESID 22 (I): HA 3.245 3.245 3.546 -0.301 RESID 22 (I): C 177.592 177.592 177.661 -0.069 RESID 22 (I): CA 65.724 65.724 65.641 0.083 RESID 22 (I): CB 37.677 37.677 37.620 0.057 RESID 22 (I): H 8.500 8.500 8.115 0.385 RESID 23 (Q): N 119.264 119.264 119.960 -0.696 RESID 23 (Q): HA 3.444 3.444 3.847 -0.403 RESID 23 (Q): C 177.017 177.017 178.114 -1.097 RESID 23 (Q): CA 59.691 59.691 59.468 0.223 RESID 23 (Q): CB 27.848 27.848 28.744 -0.896 RESID 23 (Q): H 7.985 7.985 8.445 -0.460 RESID 24 (K): N 118.970 118.970 119.057 -0.087 RESID 24 (K): HA 3.920 3.920 3.978 -0.058 RESID 24 (K): C 178.427 178.427 179.207 -0.780 RESID 24 (K): CA 59.160 59.160 58.881 0.279 RESID 24 (K): CB 32.364 32.364 32.072 0.292 RESID 24 (K): H 7.942 7.942 8.330 -0.388 RESID 25 (Q): N 118.400 118.400 117.067 1.333 RESID 25 (Q): HA 4.003 4.003 4.081 -0.078 RESID 25 (Q): C 178.226 178.226 177.621 0.605 RESID 25 (Q): CA 58.083 58.083 58.026 0.057 RESID 25 (Q): CB 28.910 28.910 28.903 0.007 RESID 25 (Q): H 7.636 7.636 7.528 0.108 RESID 26 (L): N 119.080 119.080 117.253 1.827 RESID 26 (L): HA 4.019 4.019 4.121 -0.102 RESID 26 (L): C 177.247 177.247 176.730 0.517 RESID 26 (L): CA 57.069 57.069 56.008 1.061 RESID 26 (L): CB 43.149 43.149 43.064 0.085 RESID 26 (L): H 8.098 8.098 7.689 0.409 RESID 27 (G): N 107.750 107.750 104.142 3.608 RESID 27 (G): C 175.231 175.231 174.723 0.508 RESID 27 (G): CA 44.060 44.060 44.532 -0.472 RESID 27 (G): H 8.050 8.050 7.752 0.298 RESID 28 (K): N 125.187 125.187 122.690 2.497 RESID 28 (K): HA 4.223 4.223 4.222 0.001 RESID 28 (K): C 176.372 176.372 177.042 -0.670 RESID 28 (K): CA 58.929 58.929 58.067 0.862 RESID 28 (K): CB 32.098 32.098 32.476 -0.378 RESID 28 (K): H 8.786 8.786 8.577 0.209 RESID 29 (D): N 115.960 115.960 116.912 -0.952 RESID 29 (D): HA 4.575 4.575 4.497 0.078 RESID 29 (D): C 176.437 176.437 177.371 -0.934 RESID 29 (D): CA 55.210 55.210 56.342 -1.132 RESID 29 (D): CB 39.802 39.802 40.819 -1.016 RESID 29 (D): H 8.919 8.919 8.310 0.609 RESID 30 (V): N 120.609 120.609 117.932 2.677 RESID 30 (V): HA 4.056 4.056 4.010 0.046 RESID 30 (V): C 174.656 174.656 175.086 -0.430 RESID 30 (V): CA 63.720 63.720 63.276 0.444 RESID 30 (V): CB 32.838 32.838 32.340 0.498 RESID 30 (V): H 7.573 7.573 7.481 0.092 RESID 31 (A): N 123.100 123.100 119.804 3.296 RESID 31 (A): HA 5.531 5.531 5.210 0.321 RESID 31 (A): C 175.174 175.174 174.751 0.423 RESID 31 (A): CA 50.162 50.162 50.631 -0.469 RESID 31 (A): CB 23.331 23.331 22.792 0.539 RESID 31 (A): H 7.951 7.951 8.146 -0.195 RESID 32 (D): N 121.576 121.576 120.093 1.483 RESID 32 (D): HA 4.869 4.869 4.986 -0.117 RESID 32 (D): C 174.771 174.771 174.662 0.109 RESID 32 (D): CA 52.412 52.412 51.985 0.427 RESID 32 (D): CB 43.787 43.787 45.008 -1.221 RESID 32 (D): H 8.175 8.175 8.601 -0.426 RESID 33 (V): N 120.428 120.428 123.695 -3.267 RESID 33 (V): HA 4.657 4.657 4.627 0.030 RESID 33 (V): C 174.252 174.252 175.176 -0.924 RESID 33 (V): CA 61.303 61.303 62.597 -1.294 RESID 33 (V): CB 33.876 33.876 32.861 1.016 RESID 33 (V): H 8.397 8.397 8.324 0.073 RESID 34 (H): N 125.285 125.285 125.975 -0.690 RESID 34 (H): HA 4.553 4.553 4.856 -0.303 RESID 34 (H): C 171.920 171.920 172.382 -0.462 RESID 34 (H): CA 53.571 53.571 54.967 -1.395 RESID 34 (H): CB 33.420 33.420 34.161 -0.741 RESID 34 (H): H 8.945 8.945 9.244 -0.299 RESID 35 (D): N 124.120 124.120 120.270 3.850 RESID 35 (D): HA 3.297 3.297 4.879 -1.582 RESID 35 (D): C 179.780 179.780 176.270 3.510 RESID 35 (D): CA 51.756 51.756 52.960 -1.204 RESID 35 (D): CB 41.396 41.396 42.567 -1.171 RESID 35 (D): H 8.589 8.589 8.930 -0.341 RESID 36 (I): N 106.681 106.681 127.080 -20.399 RESID 36 (I): HA 3.554 3.554 3.370 0.184 RESID 36 (I): C 175.404 175.404 177.035 -1.631 RESID 36 (I): CA 59.350 59.350 62.564 -3.214 RESID 36 (I): CB 39.271 39.271 37.164 2.107 RESID 36 (I): H 9.705 9.705 8.856 0.849 RESID 37 (A): N 123.095 123.095 122.557 0.538 RESID 37 (A): HA 4.089 4.089 4.019 0.070 RESID 37 (A): C 178.140 178.140 178.337 -0.197 RESID 37 (A): CA 53.616 53.616 54.503 -0.887 RESID 37 (A): CB 19.346 19.346 18.491 0.855 RESID 37 (A): H 8.261 8.261 8.131 0.130 RESID 38 (K): N 115.312 115.312 116.041 -0.729 RESID 38 (K): HA 4.611 4.611 4.321 0.290 RESID 38 (K): C 176.498 176.498 176.865 -0.367 RESID 38 (K): CA 54.147 54.147 56.615 -2.469 RESID 38 (K): CB 33.426 33.426 33.146 0.280 RESID 38 (K): H 7.437 7.437 7.797 -0.360 RESID 39 (S): N 115.623 115.623 116.535 -0.912 RESID 39 (S): HA 5.019 5.019 4.591 0.428 RESID 39 (S): C 171.402 171.402 173.475 -2.073 RESID 39 (S): CA 58.929 58.929 59.260 -0.331 RESID 39 (S): CB 65.538 65.538 63.874 1.664 RESID 39 (S): H 7.051 7.051 7.619 -0.568 RESID 40 (S): N 118.860 118.860 114.382 4.478 RESID 40 (S): HA 5.025 5.025 4.922 0.103 RESID 40 (S): C 174.741 174.741 174.512 0.229 RESID 40 (S): CA 56.003 56.003 57.624 -1.621 RESID 40 (S): CB 67.416 67.416 65.838 1.579 RESID 40 (S): H 9.377 9.377 8.059 1.318 RESID 41 (K): N 122.504 122.504 123.313 -0.809 RESID 41 (K): HA 3.738 3.738 3.978 -0.240 RESID 41 (K): C 177.391 177.391 177.948 -0.557 RESID 41 (K): CA 60.973 60.973 59.242 1.731 RESID 41 (K): CB 33.307 33.307 32.315 0.992 RESID 41 (K): H 9.098 9.098 8.775 0.323 RESID 42 (E): N 115.836 115.836 115.310 0.526 RESID 42 (E): HA 4.128 4.128 4.172 -0.044 RESID 42 (E): C 178.773 178.773 178.022 0.751 RESID 42 (E): CA 59.992 59.992 57.967 2.025 RESID 42 (E): CB 28.644 28.644 29.270 -0.626 RESID 42 (E): H 8.839 8.839 8.532 0.307 RESID 43 (D): N 119.589 119.589 121.027 -1.438 RESID 43 (D): HA 4.486 4.486 4.576 -0.090 RESID 43 (D): C 177.564 177.564 178.565 -1.001 RESID 43 (D): CA 57.601 57.601 56.917 0.684 RESID 43 (D): CB 40.806 40.806 41.119 -0.313 RESID 43 (D): H 7.794 7.794 7.908 -0.114 RESID 44 (L): N 118.745 118.745 119.967 -1.222 RESID 44 (L): HA 3.971 3.971 4.548 -0.577 RESID 44 (L): C 178.600 178.600 179.051 -0.451 RESID 44 (L): CA 59.882 59.882 57.825 2.058 RESID 44 (L): CB 42.724 42.724 42.184 0.540 RESID 44 (L): H 6.854 6.854 7.674 -0.820 RESID 45 (E): N 114.280 114.280 117.828 -3.548 RESID 45 (E): HA 3.627 3.627 4.056 -0.429 RESID 45 (E): C 176.988 176.988 177.375 -0.387 RESID 45 (E): CA 58.676 58.676 58.486 0.190 RESID 45 (E): CB 30.238 30.238 29.056 1.182 RESID 45 (E): H 7.571 7.571 8.023 -0.452 RESID 46 (A): N 118.860 118.860 120.437 -1.577 RESID 46 (A): HA 4.038 4.038 4.167 -0.129 RESID 46 (A): C 176.901 176.901 177.958 -1.057 RESID 46 (A): CA 53.319 53.319 53.129 0.190 RESID 46 (A): CB 19.081 19.081 19.244 -0.163 RESID 46 (A): H 7.026 7.026 7.429 -0.403 RESID 47 (Y): N 115.674 115.674 116.641 -0.967 RESID 47 (Y): HA 4.731 4.731 4.480 0.251 RESID 47 (Y): C 175.807 175.807 175.393 0.414 RESID 47 (Y): CA 57.607 57.607 59.428 -1.821 RESID 47 (Y): CB 41.662 41.662 39.717 1.946 RESID 47 (Y): H 7.277 7.277 7.504 -0.227 RESID 48 (D): N 121.598 121.598 119.461 2.137 RESID 48 (D): HA 4.908 4.908 4.915 -0.007 RESID 48 (D): C 175.030 175.030 175.734 -0.704 RESID 48 (D): CA 55.208 55.208 54.624 0.584 RESID 48 (D): CB 41.646 41.646 43.480 -1.834 RESID 48 (D): H 9.546 9.546 8.820 0.726 RESID 49 (I): N 119.608 119.608 120.203 -0.595 RESID 49 (I): HA 5.294 5.294 5.022 0.272 RESID 49 (I): C 175.059 175.059 174.380 0.679 RESID 49 (I): CA 60.530 60.530 60.317 0.213 RESID 49 (I): CB 40.068 40.068 40.943 -0.875 RESID 49 (I): H 7.331 7.331 8.262 -0.931 RESID 50 (L): N 127.901 127.901 127.182 0.719 RESID 50 (L): HA 5.660 5.660 5.183 0.477 RESID 50 (L): C 174.598 174.598 175.093 -0.495 RESID 50 (L): CA 52.819 52.819 53.484 -0.665 RESID 50 (L): CB 48.037 48.037 43.168 4.869 RESID 50 (L): H 9.095 9.095 9.065 0.030 RESID 51 (L): N 123.440 123.440 126.156 -2.716 RESID 51 (L): HA 6.032 6.032 5.299 0.733 RESID 51 (L): C 175.894 175.894 175.345 0.549 RESID 51 (L): CA 53.311 53.311 53.808 -0.497 RESID 51 (L): CB 44.318 44.318 43.061 1.257 RESID 51 (L): H 9.275 9.275 9.395 -0.120 RESID 52 (L): N 123.320 123.320 125.463 -2.143 RESID 52 (L): HA 5.656 5.656 5.207 0.449 RESID 52 (L): C 173.763 173.763 175.939 -2.176 RESID 52 (L): CA 52.877 52.877 53.569 -0.692 RESID 52 (L): CB 41.486 41.486 43.710 -2.224 RESID 52 (L): H 9.024 9.024 9.206 -0.182 RESID 53 (G): N 110.739 110.739 112.499 -1.760 RESID 53 (G): C 174.530 174.530 171.729 2.801 RESID 53 (G): CA 42.989 42.989 43.405 -0.416 RESID 53 (G): H 9.283 9.283 9.347 -0.064 RESID 54 (I): N 126.032 126.032 125.618 0.414 RESID 54 (I): HA 5.206 5.206 4.140 1.066 RESID 54 (I): CA 56.007 56.007 56.247 -0.240 RESID 54 (I): CB 42.990 42.990 41.173 1.817 RESID 54 (I): H 9.136 9.136 8.595 0.541 RESID 55 (P): HA 5.317 5.317 4.745 0.572 RESID 55 (P): C 174.771 174.771 176.577 -1.806 RESID 55 (P): CA 61.748 61.748 61.913 -0.165 RESID 55 (P): CB 33.014 33.014 32.937 0.077 RESID 56 (T): N 113.710 113.710 117.915 -4.205 RESID 56 (T): HA 4.582 4.582 4.774 -0.192 RESID 56 (T): C 171.719 171.719 174.037 -2.318 RESID 56 (T): CA 62.383 62.383 62.796 -0.413 RESID 56 (T): CB 69.692 69.692 70.046 -0.354 RESID 56 (T): H 6.599 6.599 7.687 -1.088 RESID 57 (W): N 130.050 130.050 125.000 5.050 RESID 57 (W): HA 2.626 2.626 4.408 -1.782 RESID 57 (W): C 172.611 172.611 175.014 -2.403 RESID 57 (W): CA 56.275 56.275 56.233 0.042 RESID 57 (W): CB 34.754 34.754 32.169 2.585 RESID 57 (W): H 8.865 8.865 8.700 0.165 RESID 58 (Y): N 112.793 112.793 117.340 -4.547 RESID 58 (Y): HA 4.216 4.216 3.986 0.230 RESID 58 (Y): C 173.619 173.619 174.622 -1.003 RESID 58 (Y): CA 59.200 59.200 57.954 1.246 RESID 58 (Y): CB 36.200 36.200 35.542 0.658 RESID 58 (Y): H 5.730 5.730 8.176 -2.446 RESID 59 (Y): N 112.220 112.220 113.393 -1.173 RESID 59 (Y): HA 3.395 3.395 3.822 -0.427 RESID 59 (Y): C 175.865 175.865 174.852 1.013 RESID 59 (Y): CA 59.460 59.460 57.378 2.082 RESID 59 (Y): CB 33.610 33.610 34.919 -1.308 RESID 59 (Y): H 7.661 7.661 7.602 0.059 RESID 60 (G): N 104.550 104.550 107.050 -2.500 RESID 60 (G): C 174.483 174.483 173.767 0.716 RESID 60 (G): CA 46.178 46.178 45.099 1.079 RESID 60 (G): H 8.142 8.142 8.081 0.061 RESID 61 (E): N 120.991 120.991 118.587 2.404 RESID 61 (E): HA 4.438 4.438 4.725 -0.287 RESID 61 (E): C 175.548 175.548 174.573 0.975 RESID 61 (E): CA 55.476 55.476 54.781 0.695 RESID 61 (E): CB 30.500 30.500 33.722 -3.222 RESID 61 (E): H 8.307 8.307 8.078 0.229 RESID 62 (A): N 122.750 122.750 123.547 -0.797 RESID 62 (A): HA 4.206 4.206 4.651 -0.445 RESID 62 (A): C 176.671 176.671 177.135 -0.464 RESID 62 (A): CA 51.810 51.810 51.514 0.296 RESID 62 (A): CB 21.206 21.206 20.216 0.990 RESID 62 (A): H 8.722 8.722 8.575 0.147 RESID 63 (Q): N 120.579 120.579 118.565 2.014 RESID 63 (Q): HA 3.886 3.886 4.075 -0.189 RESID 63 (Q): C 176.757 176.757 177.299 -0.542 RESID 63 (Q): CA 57.609 57.609 55.491 2.118 RESID 63 (Q): H 6.302 6.302 8.558 -2.256 RESID 64 (C): N 125.487 125.487 124.462 1.025 RESID 64 (C): HA 4.111 4.111 4.022 0.089 RESID 64 (C): C 174.972 174.972 176.370 -1.398 RESID 64 (C): CA 61.489 61.489 62.853 -1.364 RESID 64 (C): CB 27.582 27.582 27.561 0.021 RESID 64 (C): H 9.091 9.091 9.033 0.058 RESID 65 (D): N 120.298 120.298 118.954 1.344 RESID 65 (D): HA 4.399 4.399 4.374 0.025 RESID 65 (D): C 179.000 179.000 178.187 0.813 RESID 65 (D): CA 58.132 58.132 57.992 0.140 RESID 65 (D): CB 41.223 41.223 40.532 0.691 RESID 65 (D): H 7.093 7.093 8.447 -1.354 RESID 66 (W): N 122.608 122.608 120.575 2.033 RESID 66 (W): HA 4.216 4.216 4.092 0.124 RESID 66 (W): C 176.930 176.930 177.534 -0.604 RESID 66 (W): CA 60.523 60.523 58.805 1.718 RESID 66 (W): CB 29.961 29.961 29.537 0.424 RESID 66 (W): H 7.394 7.394 7.691 -0.297 RESID 67 (D): N 118.860 118.860 118.864 -0.004 RESID 67 (D): HA 3.525 3.525 3.742 -0.217 RESID 67 (D): C 179.579 179.579 177.691 1.888 RESID 67 (D): CA 57.341 57.341 56.802 0.539 RESID 67 (D): CB 42.400 42.400 40.596 1.804 RESID 67 (D): H 8.087 8.087 7.977 0.110 RESID 68 (D): N 116.220 116.220 118.408 -2.188 RESID 68 (D): HA 4.356 4.356 4.421 -0.065 RESID 68 (D): C 176.873 176.873 176.919 -0.046 RESID 68 (D): CA 56.255 56.255 55.982 0.273 RESID 68 (D): CB 40.807 40.807 41.134 -0.327 RESID 68 (D): H 8.056 8.056 8.067 -0.011 RESID 69 (F): N 120.493 120.493 117.705 2.788 RESID 69 (F): HA 4.363 4.363 4.386 -0.023 RESID 69 (F): C 177.103 177.103 176.105 0.998 RESID 69 (F): CA 58.929 58.929 59.054 -0.125 RESID 69 (F): CB 41.530 41.530 40.234 1.296 RESID 69 (F): H 7.659 7.659 7.373 0.286 RESID 70 (F): N 122.293 122.293 119.948 2.345 RESID 70 (F): HA 5.018 5.018 4.238 0.780 RESID 70 (F): C 174.396 174.396 174.635 -0.239 RESID 70 (F): CA 59.123 59.123 61.382 -2.259 RESID 70 (F): CB 34.755 34.755 35.438 -0.683 RESID 70 (F): H 8.197 8.197 8.095 0.102 RESID 71 (P): HA 4.398 4.398 4.289 0.109 RESID 71 (P): C 179.118 179.118 177.546 1.572 RESID 71 (P): CA 66.367 66.367 65.092 1.275 RESID 71 (P): CB 30.930 30.930 31.110 -0.180 RESID 72 (T): N 114.461 114.461 113.421 1.040 RESID 72 (T): HA 3.816 3.816 3.956 -0.140 RESID 72 (T): C 176.498 176.498 175.835 0.663 RESID 72 (T): CA 65.803 65.803 64.876 0.927 RESID 72 (T): CB 67.203 67.203 68.335 -1.132 RESID 72 (T): H 7.534 7.534 7.676 -0.142 RESID 73 (L): N 124.812 124.812 122.292 2.520 RESID 73 (L): HA 4.090 4.090 4.114 -0.024 RESID 73 (L): C 177.996 177.996 177.312 0.684 RESID 73 (L): CA 58.151 58.151 57.672 0.479 RESID 73 (L): CB 43.786 43.786 42.221 1.565 RESID 73 (L): H 8.123 8.123 7.979 0.144 RESID 74 (E): N 111.877 111.877 114.537 -2.660 RESID 74 (E): HA 3.825 3.825 4.233 -0.408 RESID 74 (E): C 176.930 176.930 176.968 -0.038 RESID 74 (E): CA 57.675 57.675 57.604 0.071 RESID 74 (E): CB 30.021 30.021 29.390 0.631 RESID 74 (E): H 7.933 7.933 7.640 0.293 RESID 75 (E): N 116.571 116.571 118.534 -1.963 RESID 75 (E): HA 4.347 4.347 4.277 0.070 RESID 75 (E): C 177.045 177.045 177.101 -0.056 RESID 75 (E): CA 56.026 56.026 56.919 -0.893 RESID 75 (E): CB 30.509 30.509 30.847 -0.338 RESID 75 (E): H 7.659 7.659 7.751 -0.092 RESID 76 (I): N 123.080 123.080 121.753 1.327 RESID 76 (I): HA 3.777 3.777 3.831 -0.054 RESID 76 (I): C 174.656 174.656 174.757 -0.101 RESID 76 (I): CA 62.074 62.074 62.785 -0.710 RESID 76 (I): CB 39.005 39.005 38.041 0.964 RESID 76 (I): H 7.468 7.468 7.729 -0.261 RESID 77 (D): N 126.540 126.540 126.496 0.044 RESID 77 (D): HA 4.813 4.813 4.487 0.326 RESID 77 (D): C 176.614 176.614 174.936 1.678 RESID 77 (D): CA 53.141 53.141 53.882 -0.741 RESID 77 (D): CB 40.865 40.865 42.152 -1.287 RESID 77 (D): H 8.605 8.605 8.541 0.064 RESID 78 (F): N 124.583 124.583 122.080 2.503 RESID 78 (F): HA 4.160 4.160 4.716 -0.556 RESID 78 (F): C 175.347 175.347 175.242 0.105 RESID 78 (F): CA 59.142 59.142 56.035 3.107 RESID 78 (F): CB 40.168 40.168 39.885 0.283 RESID 78 (F): H 8.053 8.053 8.038 0.015 RESID 79 (N): N 121.321 121.321 121.934 -0.613 RESID 79 (N): HA 4.517 4.517 4.476 0.041 RESID 79 (N): C 176.815 176.815 176.949 -0.134 RESID 79 (N): CA 56.452 56.452 55.470 0.982 RESID 79 (N): CB 38.739 38.739 38.188 0.551 RESID 79 (N): H 8.695 8.695 8.715 -0.020 RESID 80 (G): N 114.150 114.150 113.042 1.108 RESID 80 (G): C 174.195 174.195 174.554 -0.359 RESID 80 (G): CA 45.646 45.646 45.572 0.074 RESID 80 (G): H 8.646 8.646 8.769 -0.123 RESID 81 (K): N 119.318 119.318 121.378 -2.060 RESID 81 (K): HA 5.037 5.037 4.368 0.669 RESID 81 (K): C 176.268 176.268 175.851 0.417 RESID 81 (K): CA 55.996 55.996 56.144 -0.148 RESID 81 (K): CB 33.955 33.955 33.683 0.272 RESID 81 (K): H 8.295 8.295 7.859 0.436 RESID 82 (L): N 127.000 127.000 121.818 5.182 RESID 82 (L): HA 5.230 5.230 5.114 0.116 RESID 82 (L): C 175.347 175.347 176.038 -0.691 RESID 82 (L): CA 53.804 53.804 54.489 -0.685 RESID 82 (L): CB 44.151 44.151 43.481 0.670 RESID 82 (L): H 8.407 8.407 8.662 -0.255 RESID 83 (V): N 121.665 121.665 121.321 0.344 RESID 83 (V): HA 5.840 5.840 5.219 0.621 RESID 83 (V): C 173.417 173.417 174.090 -0.673 RESID 83 (V): CA 59.202 59.202 60.608 -1.406 RESID 83 (V): CB 36.348 36.348 36.002 0.346 RESID 83 (V): H 8.960 8.960 8.974 -0.014 RESID 84 (A): N 128.017 128.017 126.416 1.601 RESID 84 (A): HA 5.333 5.333 5.591 -0.258 RESID 84 (A): C 175.231 175.231 175.531 -0.300 RESID 84 (A): CA 50.428 50.428 50.392 0.036 RESID 84 (A): CB 24.128 24.128 23.065 1.063 RESID 84 (A): H 9.021 9.021 9.011 0.010 RESID 85 (L): N 124.220 124.220 121.327 2.893 RESID 85 (L): HA 5.612 5.612 5.639 -0.027 RESID 85 (L): C 174.454 174.454 176.039 -1.585 RESID 85 (L): CA 52.973 52.973 53.255 -0.282 RESID 85 (L): CB 45.912 45.912 44.930 0.982 RESID 85 (L): H 11.134 11.134 9.022 2.112 RESID 86 (F): N 114.461 114.461 117.358 -2.897 RESID 86 (F): HA 5.222 5.222 5.385 -0.163 RESID 86 (F): C 173.619 173.619 173.844 -0.225 RESID 86 (F): CA 54.678 54.678 55.248 -0.570 RESID 86 (F): CB 42.980 42.980 42.052 0.928 RESID 86 (F): H 8.829 8.829 8.871 -0.042 RESID 87 (G): N 104.437 104.437 104.615 -0.178 RESID 87 (G): C 170.423 170.423 171.973 -1.550 RESID 87 (G): CA 45.930 45.930 45.347 0.583 RESID 87 (G): H 8.496 8.496 8.886 -0.390 RESID 88 (C): N 114.166 114.166 118.384 -4.218 RESID 88 (C): HA 6.003 6.003 5.374 0.629 RESID 88 (C): C 174.425 174.425 174.502 -0.077 RESID 88 (C): CA 56.538 56.538 56.556 -0.019 RESID 88 (C): CB 31.301 31.301 31.408 -0.107 RESID 88 (C): H 5.354 5.354 8.243 -2.889 RESID 89 (G): N 109.463 109.463 108.224 1.239 RESID 89 (G): C 173.187 173.187 171.428 1.759 RESID 89 (G): CA 46.443 46.443 44.259 2.184 RESID 89 (G): H 8.404 8.404 8.011 0.393 RESID 90 (D): N 123.090 123.090 117.275 5.815 RESID 90 (D): HA 5.799 5.799 4.995 0.804 RESID 90 (D): C 176.095 176.095 174.948 1.147 RESID 90 (D): CA 52.553 52.553 53.249 -0.696 RESID 90 (D): CB 43.255 43.255 44.172 -0.917 RESID 90 (D): H 8.698 8.698 8.397 0.301 RESID 91 (Q): N 123.780 123.780 121.104 2.676 RESID 91 (Q): HA 3.696 3.696 4.369 -0.673 RESID 91 (Q): C 173.639 173.639 176.411 -2.772 RESID 91 (Q): CA 57.060 57.060 55.512 1.548 RESID 91 (Q): CB 29.441 29.441 29.636 -0.195 RESID 91 (Q): H 9.675 9.675 8.699 0.976 RESID 92 (E): N 118.631 118.631 119.292 -0.661 RESID 92 (E): HA 4.591 4.591 4.079 0.512 RESID 92 (E): C 177.247 177.247 176.865 0.382 RESID 92 (E): CA 57.336 57.336 58.669 -1.333 RESID 92 (E): CB 30.770 30.770 29.843 0.927 RESID 92 (E): H 8.396 8.396 8.038 0.358 RESID 93 (D): N 120.889 120.889 115.841 5.048 RESID 93 (D): HA 4.282 4.282 4.538 -0.256 RESID 93 (D): C 175.986 175.986 175.983 0.003 RESID 93 (D): CA 55.425 55.425 54.650 0.775 RESID 93 (D): CB 40.250 40.250 41.363 -1.113 RESID 93 (D): H 7.779 7.779 8.377 -0.598 RESID 94 (Y): N 117.028 117.028 120.148 -3.120 RESID 94 (Y): HA 4.685 4.685 4.805 -0.120 RESID 94 (Y): C 175.519 175.519 176.850 -1.331 RESID 94 (Y): CA 56.379 56.379 57.685 -1.306 RESID 94 (Y): CB 36.842 36.842 37.303 -0.461 RESID 94 (Y): H 6.693 6.693 8.027 -1.334 RESID 95 (A): N 121.950 121.950 123.486 -1.536 RESID 95 (A): HA 4.156 4.156 4.453 -0.297 RESID 95 (A): C 179.723 179.723 178.269 1.454 RESID 95 (A): CA 55.923 55.923 54.124 1.799 RESID 95 (A): CB 20.555 20.555 18.541 2.014 RESID 95 (A): H 6.962 6.962 8.369 -1.407 RESID 96 (E): N 115.884 115.884 117.811 -1.927 RESID 96 (E): HA 4.306 4.306 4.351 -0.045 RESID 96 (E): C 174.684 174.684 176.194 -1.510 RESID 96 (E): CA 56.985 56.985 56.886 0.099 RESID 96 (E): CB 29.176 29.176 29.751 -0.575 RESID 96 (E): H 9.327 9.327 8.562 0.765 RESID 97 (Y): N 121.836 121.836 116.390 5.446 RESID 97 (Y): HA 5.409 5.409 4.794 0.615 RESID 97 (Y): C 179.953 179.953 174.707 5.246 RESID 97 (Y): CA 56.442 56.442 56.109 0.333 RESID 97 (Y): CB 41.292 41.292 38.472 2.820 RESID 97 (Y): H 8.175 8.175 8.112 0.063 RESID 98 (F): N 124.580 124.580 124.374 0.206 RESID 98 (F): HA 5.137 5.137 4.583 0.554 RESID 98 (F): C 174.742 174.742 175.973 -1.231 RESID 98 (F): CA 58.663 58.663 59.780 -1.117 RESID 98 (F): CB 38.655 38.655 39.547 -0.893 RESID 98 (F): H 7.889 7.889 7.979 -0.090 RESID 99 (C): N 120.329 120.329 123.290 -2.961 RESID 99 (C): HA 3.652 3.652 3.677 -0.025 RESID 99 (C): C 175.087 175.087 175.492 -0.405 RESID 99 (C): CA 62.876 62.876 60.203 2.673 RESID 99 (C): CB 24.000 24.000 25.193 -1.193 RESID 99 (C): H 8.617 8.617 8.515 0.102 RESID 100 (D): N 116.705 116.705 121.915 -5.210 RESID 100 (D): HA 3.945 3.945 4.355 -0.410 RESID 100 (D): C 178.888 178.888 177.047 1.841 RESID 100 (D): CA 58.128 58.128 57.304 0.824 RESID 100 (D): CB 41.950 41.950 41.289 0.660 RESID 100 (D): H 7.104 7.104 8.052 -0.948 RESID 101 (A): N 118.631 118.631 120.870 -2.239 RESID 101 (A): HA 4.151 4.151 4.287 -0.136 RESID 101 (A): C 178.600 178.600 179.049 -0.449 RESID 101 (A): CA 54.397 54.397 53.920 0.477 RESID 101 (A): CB 18.810 18.810 18.623 0.187 RESID 101 (A): H 8.716 8.716 7.750 0.966 RESID 102 (L): N 115.083 115.083 119.261 -4.178 RESID 102 (L): HA 3.614 3.614 3.940 -0.326 RESID 102 (L): C 179.573 179.573 179.004 0.569 RESID 102 (L): CA 57.844 57.844 57.494 0.350 RESID 102 (L): CB 42.714 42.714 41.597 1.117 RESID 102 (L): H 7.171 7.171 7.667 -0.496 RESID 103 (G): N 104.501 104.501 105.182 -0.681 RESID 103 (G): C 175.145 175.145 175.446 -0.301 RESID 103 (G): CA 46.708 46.708 47.276 -0.568 RESID 103 (G): H 7.365 7.365 8.189 -0.824 RESID 104 (T): N 118.860 118.860 119.143 -0.283 RESID 104 (T): HA 3.737 3.737 3.853 -0.116 RESID 104 (T): C 176.354 176.354 176.516 -0.162 RESID 104 (T): CA 65.799 65.799 66.610 -0.811 RESID 104 (T): CB 67.961 67.961 68.616 -0.655 RESID 104 (T): H 7.343 7.343 7.346 -0.003 RESID 105 (I): N 118.663 118.663 121.364 -2.701 RESID 105 (I): HA 3.504 3.504 3.533 -0.029 RESID 105 (I): C 177.391 177.391 177.413 -0.022 RESID 105 (I): CA 65.550 65.550 64.654 0.896 RESID 105 (I): CB 37.750 37.750 37.568 0.182 RESID 105 (I): H 7.589 7.589 7.281 0.308 RESID 106 (R): N 126.041 126.041 120.139 5.902 RESID 106 (R): HA 3.580 3.580 3.950 -0.370 RESID 106 (R): C 176.614 176.614 178.272 -1.658 RESID 106 (R): CA 60.267 60.267 58.689 1.578 RESID 106 (R): CB 27.316 27.316 29.572 -2.256 RESID 106 (R): H 7.307 7.307 8.087 -0.780 RESID 107 (D): N 117.480 117.480 118.496 -1.016 RESID 107 (D): HA 4.348 4.348 4.496 -0.148 RESID 107 (D): C 177.189 177.189 177.741 -0.552 RESID 107 (D): CA 56.500 56.500 56.559 -0.059 RESID 107 (D): CB 39.674 39.674 40.879 -1.205 RESID 107 (D): H 8.202 8.202 7.921 0.281 RESID 108 (I): N 117.715 117.715 119.065 -1.350 RESID 108 (I): HA 3.856 3.856 3.877 -0.021 RESID 108 (I): C 178.427 178.427 177.809 0.618 RESID 108 (I): CA 63.977 63.977 63.757 0.221 RESID 108 (I): CB 39.451 39.451 38.649 0.802 RESID 108 (I): H 7.107 7.107 7.165 -0.058 RESID 109 (I): N 111.534 111.534 116.194 -4.660 RESID 109 (I): HA 3.735 3.735 3.948 -0.213 RESID 109 (I): C 177.305 177.305 176.993 0.312 RESID 109 (I): CA 64.605 64.605 63.863 0.742 RESID 109 (I): CB 37.411 37.411 37.608 -0.197 RESID 109 (I): H 7.501 7.501 8.320 -0.819 RESID 110 (E): N 127.123 127.123 123.085 4.038 RESID 110 (E): HA 4.298 4.298 4.189 0.109 RESID 110 (E): C 177.391 177.391 176.768 0.623 RESID 110 (E): CA 62.331 62.331 60.662 1.669 RESID 110 (E): CB 27.848 27.848 28.243 -0.395 RESID 110 (E): H 8.867 8.867 8.180 0.687 RESID 111 (P): HA 4.616 4.616 4.374 0.242 RESID 111 (P): C 177.417 177.417 177.720 -0.303 RESID 111 (P): CA 65.235 65.235 64.808 0.427 RESID 111 (P): CB 31.035 31.035 31.176 -0.141 RESID 112 (R): N 114.612 114.612 116.521 -1.909 RESID 112 (R): HA 4.568 4.568 4.521 0.047 RESID 112 (R): C 175.792 175.792 176.699 -0.907 RESID 112 (R): CA 55.741 55.741 54.510 1.231 RESID 112 (R): CB 30.504 30.504 29.698 0.806 RESID 112 (R): H 6.542 6.542 7.656 -1.114 RESID 113 (G): N 106.474 106.474 106.729 -0.255 RESID 113 (G): C 174.347 174.347 173.969 0.378 RESID 113 (G): CA 45.640 45.640 45.317 0.323 RESID 113 (G): H 7.845 7.845 8.335 -0.490 RESID 114 (A): N 122.280 122.280 123.495 -1.215 RESID 114 (A): HA 4.279 4.279 4.941 -0.662 RESID 114 (A): C 176.785 176.785 177.458 -0.673 RESID 114 (A): CA 53.391 53.391 52.393 0.998 RESID 114 (A): CB 19.612 19.612 19.628 -0.017 RESID 114 (A): H 7.535 7.535 7.718 -0.183 RESID 115 (T): N 120.909 120.909 119.540 1.369 RESID 115 (T): HA 4.478 4.478 4.595 -0.117 RESID 115 (T): C 172.963 172.963 173.410 -0.447 RESID 115 (T): CA 62.825 62.825 62.804 0.021 RESID 115 (T): CB 69.501 69.501 69.766 -0.265 RESID 115 (T): H 7.902 7.902 8.854 -0.952 RESID 116 (I): N 129.162 129.162 128.564 0.598 RESID 116 (I): HA 5.297 5.297 5.135 0.162 RESID 116 (I): C 177.056 177.056 175.170 1.886 RESID 116 (I): CA 60.523 60.523 59.962 0.561 RESID 116 (I): CB 38.300 38.300 40.111 -1.810 RESID 116 (I): H 8.784 8.784 8.542 0.242 RESID 117 (V): N 122.981 122.981 121.870 1.111 RESID 117 (V): HA 4.594 4.594 4.435 0.159 RESID 117 (V): C 175.190 175.190 175.522 -0.332 RESID 117 (V): CA 58.929 58.929 59.461 -0.532 RESID 117 (V): CB 32.364 32.364 34.817 -2.453 RESID 117 (V): H 8.812 8.812 8.772 0.040 RESID 118 (G): N 108.558 108.558 107.030 1.528 RESID 118 (G): C 175.792 175.792 174.872 0.920 RESID 118 (G): CA 47.746 47.746 45.500 2.246 RESID 118 (G): H 9.297 9.297 8.693 0.604 RESID 119 (H): N 118.402 118.402 118.871 -0.469 RESID 119 (H): HA 4.772 4.772 4.959 -0.187 RESID 119 (H): C 175.866 175.866 174.670 1.196 RESID 119 (H): CA 55.602 55.602 56.404 -0.802 RESID 119 (H): CB 28.856 28.856 30.780 -1.924 RESID 119 (H): H 8.901 8.901 7.921 0.980 RESID 120 (W): N 124.300 124.300 122.688 1.612 RESID 120 (W): HA 6.293 6.293 5.202 1.091 RESID 120 (W): C 173.113 173.113 173.280 -0.167 RESID 120 (W): CA 53.504 53.504 54.041 -0.537 RESID 120 (W): CB 35.286 35.286 32.890 2.396 RESID 120 (W): H 8.455 8.455 8.797 -0.342 RESID 121 (P): HA 4.597 4.597 4.804 -0.207 RESID 121 (P): C 176.243 176.243 176.597 -0.354 RESID 121 (P): CA 63.450 63.450 63.065 0.385 RESID 121 (P): CB 32.097 32.097 32.549 -0.452 RESID 122 (T): N 110.568 110.568 112.593 -2.025 RESID 122 (T): HA 4.232 4.232 4.255 -0.024 RESID 122 (T): C 176.424 176.424 175.751 0.673 RESID 122 (T): CA 62.079 62.079 63.553 -1.474 RESID 122 (T): CB 68.758 68.758 69.210 -0.452 RESID 122 (T): H 7.560 7.560 8.466 -0.906 RESID 123 (A): N 126.038 126.038 123.802 2.236 RESID 123 (A): HA 4.269 4.269 3.995 0.274 RESID 123 (A): C 178.862 178.862 177.559 1.303 RESID 123 (A): CA 53.882 53.882 52.613 1.269 RESID 123 (A): CB 18.284 18.284 17.430 0.854 RESID 123 (A): H 7.144 7.144 8.163 -1.019 RESID 124 (G): N 111.468 111.468 106.930 4.538 RESID 124 (G): C 173.775 173.775 174.643 -0.868 RESID 124 (G): CA 45.381 45.381 44.965 0.416 RESID 124 (G): H 9.058 9.058 8.377 0.681 RESID 125 (Y): N 119.088 119.088 118.339 0.749 RESID 125 (Y): HA 4.942 4.942 4.119 0.824 RESID 125 (Y): C 175.581 175.581 174.895 0.686 RESID 125 (Y): CA 56.762 56.762 57.171 -0.409 RESID 125 (Y): CB 40.550 40.550 38.954 1.596 RESID 125 (Y): H 8.008 8.008 7.922 0.086 RESID 126 (H): N 121.799 121.799 122.095 -0.296 RESID 126 (H): HA 5.013 5.013 4.370 0.643 RESID 126 (H): C 171.969 171.969 173.211 -1.242 RESID 126 (H): CA 54.147 54.147 54.595 -0.448 RESID 126 (H): CB 28.387 28.387 29.365 -0.978 RESID 126 (H): H 9.512 9.512 8.020 1.492 RESID 127 (F): N 117.258 117.258 118.373 -1.115 RESID 127 (F): HA 4.923 4.923 4.658 0.265 RESID 127 (F): C 172.722 172.722 176.336 -3.614 RESID 127 (F): CA 55.300 55.300 54.770 0.529 RESID 127 (F): CB 39.754 39.754 40.664 -0.910 RESID 127 (F): H 7.397 7.397 7.290 0.107 RESID 128 (E): N 120.484 120.484 120.736 -0.252 RESID 128 (E): HA 4.363 4.363 4.130 0.233 RESID 128 (E): C 176.033 176.033 176.383 -0.350 RESID 128 (E): CA 57.068 57.068 58.520 -1.452 RESID 128 (E): CB 31.832 31.832 30.388 1.444 RESID 128 (E): H 8.492 8.492 8.909 -0.417 RESID 129 (A): N 123.500 123.500 121.375 2.125 RESID 129 (A): HA 4.698 4.698 4.831 -0.133 RESID 129 (A): C 174.016 174.016 175.568 -1.552 RESID 129 (A): CA 52.454 52.454 51.776 0.678 RESID 129 (A): CB 22.003 22.003 21.819 0.184 RESID 129 (A): H 9.155 9.155 8.195 0.960 RESID 130 (S): N 110.807 110.807 121.123 -10.316 RESID 130 (S): HA 4.942 4.942 5.011 -0.069 RESID 130 (S): C 176.665 176.665 175.120 1.545 RESID 130 (S): CA 57.471 57.471 58.415 -0.944 RESID 130 (S): CB 67.205 67.205 63.721 3.483 RESID 130 (S): H 8.101 8.101 8.586 -0.485 RESID 131 (K): N 129.963 129.963 125.923 4.040 RESID 131 (K): HA 4.449 4.449 4.542 -0.093 RESID 131 (K): C 176.533 176.533 177.549 -1.016 RESID 131 (K): CA 56.900 56.900 55.875 1.025 RESID 131 (K): CB 32.629 32.629 32.926 -0.297 RESID 131 (K): H 9.690 9.690 8.484 1.206 RESID 132 (G): N 107.870 107.870 107.774 0.096 RESID 132 (G): C 173.354 173.354 173.727 -0.373 RESID 132 (G): CA 45.646 45.646 45.156 0.490 RESID 132 (G): H 9.187 9.187 7.717 1.470 RESID 133 (L): N 119.088 119.088 119.680 -0.592 RESID 133 (L): HA 4.643 4.643 3.946 0.697 RESID 133 (L): C 177.748 177.748 176.786 0.962 RESID 133 (L): CA 55.476 55.476 56.011 -0.535 RESID 133 (L): CB 40.504 40.504 41.539 -1.035 RESID 133 (L): H 7.098 7.098 7.406 -0.308 RESID 134 (A): N 125.720 125.720 128.599 -2.879 RESID 134 (A): HA 4.237 4.237 4.272 -0.035 RESID 134 (A): C 176.695 176.695 176.867 -0.172 RESID 134 (A): CA 52.288 52.288 52.511 -0.223 RESID 134 (A): CB 19.612 19.612 20.565 -0.953 RESID 134 (A): H 9.154 9.154 8.652 0.502 RESID 135 (D): N 114.952 114.952 116.179 -1.227 RESID 135 (D): HA 4.529 4.529 4.642 -0.113 RESID 135 (D): C 175.130 175.130 175.129 0.001 RESID 135 (D): CA 52.960 52.960 52.840 0.120 RESID 135 (D): CB 40.528 40.528 43.368 -2.840 RESID 135 (D): H 8.299 8.299 7.361 0.938 RESID 136 (D): N 114.870 114.870 121.256 -6.386 RESID 136 (D): HA 4.335 4.335 4.251 0.084 RESID 136 (D): C 176.303 176.303 176.895 -0.592 RESID 136 (D): CA 57.844 57.844 57.092 0.752 RESID 136 (D): CB 40.864 40.864 40.875 -0.011 RESID 136 (D): H 8.433 8.433 8.689 -0.256 RESID 137 (D): N 113.709 113.709 117.812 -4.103 RESID 137 (D): HA 4.831 4.831 4.602 0.229 RESID 137 (D): C 176.514 176.514 175.142 1.372 RESID 137 (D): CA 53.317 53.317 54.672 -1.355 RESID 137 (D): CB 42.458 42.458 42.428 0.030 RESID 137 (D): H 8.232 8.232 8.200 0.032 RESID 138 (H): N 117.829 117.829 112.959 4.870 RESID 138 (H): HA 5.282 5.282 5.148 0.134 RESID 138 (H): C 175.130 175.130 173.301 1.829 RESID 138 (H): CA 56.599 56.599 54.289 2.309 RESID 138 (H): CB 32.000 32.000 31.220 0.780 RESID 138 (H): H 7.764 7.764 7.457 0.307 RESID 139 (F): N 123.553 123.553 120.518 3.035 RESID 139 (F): HA 5.019 5.019 4.675 0.344 RESID 139 (F): C 177.477 177.477 177.119 0.358 RESID 139 (F): CA 58.559 58.559 59.010 -0.451 RESID 139 (F): CB 42.872 42.872 39.847 3.025 RESID 139 (F): H 9.955 9.955 9.682 0.273 RESID 140 (V): N 119.420 119.420 120.651 -1.231 RESID 140 (V): HA 3.678 3.678 4.238 -0.560 RESID 140 (V): C 173.023 173.023 175.516 -2.493 RESID 140 (V): CA 62.117 62.117 63.755 -1.638 RESID 140 (V): CB 32.536 32.536 32.454 0.082 RESID 140 (V): H 9.178 9.178 8.738 0.440 RESID 141 (G): N 105.680 105.680 103.794 1.886 RESID 141 (G): C 171.284 171.284 172.588 -1.304 RESID 141 (G): CA 44.721 44.721 43.656 1.065 RESID 141 (G): H 6.837 6.837 7.556 -0.719 RESID 142 (L): N 118.516 118.516 121.143 -2.627 RESID 142 (L): HA 3.047 3.047 3.878 -0.831 RESID 142 (L): C 173.725 173.725 174.554 -0.829 RESID 142 (L): CA 55.704 55.704 54.509 1.195 RESID 142 (L): CB 38.739 38.739 40.946 -2.207 RESID 142 (L): H 7.423 7.423 7.544 -0.121 RESID 143 (A): N 128.382 128.382 130.593 -2.211 RESID 143 (A): HA 4.474 4.474 4.708 -0.234 RESID 143 (A): C 175.685 175.685 176.450 -0.765 RESID 143 (A): CA 49.631 49.631 49.636 -0.005 RESID 143 (A): CB 19.847 19.847 19.016 0.831 RESID 143 (A): H 5.414 5.414 7.953 -2.539 RESID 144 (I): N 126.754 126.754 119.696 7.058 RESID 144 (I): HA 4.315 4.315 4.378 -0.063 RESID 144 (I): C 173.725 173.725 174.593 -0.868 RESID 144 (I): CA 56.721 56.721 60.810 -4.089 RESID 144 (I): CB 37.630 37.630 38.489 -0.859 RESID 144 (I): H 8.849 8.849 8.148 0.702 RESID 145 (D): N 125.518 125.518 125.493 0.025 RESID 145 (D): HA 5.796 5.796 4.858 0.938 RESID 145 (D): C 176.830 176.830 174.431 2.399 RESID 145 (D): CA 52.553 52.553 54.239 -1.686 RESID 145 (D): CB 43.502 43.502 44.741 -1.239 RESID 145 (D): H 8.088 8.088 8.402 -0.314 RESID 146 (E): N 125.475 125.475 122.612 2.863 RESID 146 (E): HA 4.663 4.663 4.650 0.013 RESID 146 (E): C 177.132 177.132 175.558 1.574 RESID 146 (E): CA 56.273 56.273 57.092 -0.819 RESID 146 (E): CB 32.250 32.250 32.116 0.134 RESID 146 (E): H 8.390 8.390 8.386 0.004 RESID 147 (D): N 120.137 120.137 118.811 1.326 RESID 147 (D): HA 4.567 4.567 4.761 -0.194 RESID 147 (D): C 178.126 178.126 175.420 2.706 RESID 147 (D): CA 58.001 58.001 53.559 4.442 RESID 147 (D): CB 43.250 43.250 41.719 1.531 RESID 147 (D): H 8.599 8.599 7.663 0.936 RESID 148 (R): N 115.655 115.655 124.322 -8.667 RESID 148 (R): HA 4.698 4.698 3.698 1.000 RESID 148 (R): C 177.704 177.704 174.826 2.878 RESID 148 (R): CA 52.960 52.960 57.331 -4.371 RESID 148 (R): CB 30.814 30.814 28.767 2.047 RESID 148 (R): H 9.762 9.762 8.555 1.207 RESID 149 (Q): N 116.313 116.313 117.069 -0.756 RESID 149 (Q): HA 5.299 5.299 4.042 1.257 RESID 149 (Q): C 175.142 175.142 173.613 1.529 RESID 149 (Q): CA 53.401 53.401 56.751 -3.350 RESID 149 (Q): CB 30.841 30.841 27.433 3.409 RESID 149 (Q): H 7.622 7.622 9.092 -1.470 RESID 150 (P): HA 4.681 4.681 4.705 -0.024 RESID 150 (P): C 179.483 179.483 175.808 3.675 RESID 150 (P): CA 65.326 65.326 62.884 2.442 RESID 150 (P): CB 30.652 30.652 32.028 -1.375 RESID 151 (E): N 122.981 122.981 120.096 2.885 RESID 151 (E): HA 4.401 4.401 4.485 -0.084 RESID 151 (E): C 177.041 177.041 177.157 -0.116 RESID 151 (E): CA 58.398 58.398 56.282 2.116 RESID 151 (E): CB 27.582 27.582 31.739 -4.157 RESID 151 (E): H 10.520 10.520 9.510 1.010 RESID 152 (L): N 120.119 120.119 121.460 -1.341 RESID 152 (L): HA 4.691 4.691 4.860 -0.169 RESID 152 (L): C 177.222 177.222 177.407 -0.185 RESID 152 (L): CA 54.309 54.309 54.367 -0.058 RESID 152 (L): CB 41.935 41.935 41.238 0.697 RESID 152 (L): H 7.589 7.589 8.897 -1.308 RESID 153 (T): N 119.637 119.637 117.124 2.513 RESID 153 (T): HA 3.592 3.592 3.769 -0.177 RESID 153 (T): C 174.178 174.178 175.951 -1.773 RESID 153 (T): CA 67.960 67.960 67.237 0.723 RESID 153 (T): CB 69.023 69.023 68.474 0.549 RESID 153 (T): H 7.469 7.469 8.315 -0.846 RESID 154 (A): N 123.665 123.665 121.851 1.814 RESID 154 (A): HA 3.888 3.888 4.137 -0.249 RESID 154 (A): C 180.417 180.417 179.371 1.046 RESID 154 (A): CA 56.538 56.538 54.615 1.923 RESID 154 (A): CB 17.222 17.222 18.626 -1.404 RESID 154 (A): H 9.077 9.077 8.569 0.508 RESID 155 (E): N 119.661 119.661 119.297 0.364 RESID 155 (E): HA 4.252 4.252 4.020 0.232 RESID 155 (E): C 178.518 178.518 179.107 -0.589 RESID 155 (E): CA 58.818 58.818 59.898 -1.081 RESID 155 (E): CB 29.707 29.707 28.985 0.722 RESID 155 (E): H 8.647 8.647 8.411 0.236 RESID 156 (R): N 120.739 120.739 119.987 0.752 RESID 156 (R): HA 4.218 4.218 4.147 0.071 RESID 156 (R): C 177.252 177.252 178.826 -1.574 RESID 156 (R): CA 60.469 60.469 59.364 1.105 RESID 156 (R): CB 31.023 31.023 30.009 1.014 RESID 156 (R): H 8.129 8.129 8.483 -0.354 RESID 157 (V): N 117.372 117.372 119.484 -2.112 RESID 157 (V): HA 3.319 3.319 3.735 -0.416 RESID 157 (V): C 177.192 177.192 178.090 -0.898 RESID 157 (V): CA 67.400 67.400 66.212 1.188 RESID 157 (V): CB 31.832 31.832 30.919 0.913 RESID 157 (V): H 8.578 8.578 8.038 0.540 RESID 158 (E): N 118.631 118.631 121.485 -2.854 RESID 158 (E): HA 4.197 4.197 4.320 -0.123 RESID 158 (E): C 179.995 179.995 179.372 0.623 RESID 158 (E): CA 59.738 59.738 59.973 -0.235 RESID 158 (E): CB 29.177 29.177 29.494 -0.317 RESID 158 (E): H 8.046 8.046 8.468 -0.422 RESID 159 (K): N 118.860 118.860 119.153 -0.293 RESID 159 (K): HA 4.186 4.186 4.129 0.057 RESID 159 (K): C 179.844 179.844 179.584 0.260 RESID 159 (K): CA 59.995 59.995 59.302 0.693 RESID 159 (K): CB 33.692 33.692 32.592 1.100 RESID 159 (K): H 8.522 8.522 8.344 0.178 RESID 160 (W): N 125.100 125.100 121.843 3.257 RESID 160 (W): HA 4.370 4.370 4.719 -0.349 RESID 160 (W): C 178.006 178.006 177.799 0.207 RESID 160 (W): CA 62.814 62.814 61.469 1.345 RESID 160 (W): CB 28.792 28.792 29.813 -1.021 RESID 160 (W): H 9.076 9.076 8.602 0.474 RESID 161 (V): N 118.402 118.402 119.775 -1.373 RESID 161 (V): HA 3.370 3.370 3.176 0.194 RESID 161 (V): C 179.392 179.392 178.095 1.297 RESID 161 (V): CA 67.004 67.004 66.546 0.458 RESID 161 (V): CB 30.350 30.350 31.325 -0.975 RESID 161 (V): H 9.024 9.024 8.489 0.535 RESID 162 (K): N 123.209 123.209 119.342 3.867 RESID 162 (K): HA 4.002 4.002 3.910 0.092 RESID 162 (K): C 178.759 178.759 178.925 -0.166 RESID 162 (K): CA 60.372 60.372 59.900 0.472 RESID 162 (K): CB 32.364 32.364 31.975 0.389 RESID 162 (K): H 7.820 7.820 8.110 -0.290 RESID 163 (Q): N 121.722 121.722 118.113 3.609 RESID 163 (Q): HA 4.190 4.190 4.003 0.187 RESID 163 (Q): C 179.935 179.935 178.298 1.637 RESID 163 (Q): CA 59.726 59.726 58.583 1.143 RESID 163 (Q): CB 29.022 29.022 28.837 0.185 RESID 163 (Q): H 8.126 8.126 7.567 0.559 RESID 164 (I): N 114.390 114.390 118.074 -3.684 RESID 164 (I): HA 3.990 3.990 3.620 0.370 RESID 164 (I): C 178.156 178.156 177.593 0.563 RESID 164 (I): CA 65.176 65.176 64.227 0.950 RESID 164 (I): CB 37.678 37.678 37.315 0.363 RESID 164 (I): H 9.110 9.110 7.918 1.192 RESID 165 (S): N 119.660 119.660 116.571 3.089 RESID 165 (S): HA 3.976 3.976 3.985 -0.009 RESID 165 (S): C 176.438 176.438 176.152 0.286 RESID 165 (S): CA 63.180 63.180 62.825 0.355 RESID 165 (S): CB 62.383 62.383 62.602 -0.219 RESID 165 (S): H 8.278 8.278 8.504 -0.226 RESID 166 (E): N 122.290 122.290 119.723 2.567 RESID 166 (E): HA 4.210 4.210 4.102 0.108 RESID 166 (E): C 179.965 179.965 177.717 2.248 RESID 166 (E): CA 59.195 59.195 57.911 1.284 RESID 166 (E): CB 29.244 29.244 29.357 -0.113 RESID 166 (E): H 7.345 7.345 7.623 -0.278 RESID 167 (E): N 120.787 120.787 118.798 1.989 RESID 167 (E): HA 3.939 3.939 3.956 -0.017 RESID 167 (E): C 178.518 178.518 177.952 0.566 RESID 167 (E): CA 60.000 60.000 58.479 1.521 RESID 167 (E): CB 30.800 30.800 30.059 0.741 RESID 167 (E): H 8.413 8.413 7.624 0.789 RESID 168 (L): N 115.420 115.420 116.895 -1.475 RESID 168 (L): HA 4.137 4.137 4.224 -0.087 RESID 168 (L): C 175.896 175.896 176.673 -0.777 RESID 168 (L): CA 54.780 54.780 55.279 -0.499 RESID 168 (L): CB 43.300 43.300 42.329 0.971 RESID 168 (L): H 8.553 8.553 7.959 0.594 RESID 169 (H): N 113.347 113.347 112.714 0.633 RESID 169 (H): HA 4.351 4.351 4.281 0.070 RESID 169 (H): C 175.835 175.835 175.472 0.363 RESID 169 (H): CA 56.273 56.273 56.952 -0.679 RESID 169 (H): CB 25.722 25.722 26.647 -0.925 RESID 169 (H): H 7.550 7.550 7.780 -0.230 RESID 170 (L): N 117.250 117.250 117.573 -0.323 RESID 170 (L): HA 4.003 4.003 4.208 -0.205 RESID 170 (L): C 178.096 178.096 177.650 0.446 RESID 170 (L): CA 57.968 57.968 56.378 1.590 RESID 170 (L): CB 41.858 41.858 41.695 0.163 RESID 170 (L): H 8.069 8.069 7.991 0.078 RESID 171 (D): N 117.300 117.300 120.886 -3.586 RESID 171 (D): HA 4.335 4.335 4.163 0.172 RESID 171 (D): C 177.915 177.915 177.843 0.072 RESID 171 (D): CA 56.690 56.690 58.201 -1.511 RESID 171 (D): CB 40.060 40.060 40.766 -0.706 RESID 171 (D): H 8.732 8.732 8.136 0.596 RESID 172 (E): N 119.203 119.203 116.090 3.113 RESID 172 (E): HA 4.227 4.227 4.172 0.055 RESID 172 (E): C 178.277 178.277 177.179 1.098 RESID 172 (E): CA 58.132 58.132 58.535 -0.403 RESID 172 (E): CB 30.000 30.000 29.250 0.750 RESID 172 (E): H 7.804 7.804 8.753 -0.949 RESID 173 (I): N 119.519 119.519 117.018 2.501 RESID 173 (I): HA 4.053 4.053 4.124 -0.071 RESID 173 (I): C 178.006 178.006 178.224 -0.218 RESID 173 (I): CA 63.600 63.600 63.283 0.317 RESID 173 (I): CB 39.000 39.000 39.315 -0.315 RESID 173 (I): H 7.787 7.787 7.635 0.152 RESID 174 (L): N 121.260 121.260 118.202 3.058 RESID 174 (L): HA 4.286 4.286 4.309 -0.023 RESID 174 (L): C 177.704 177.704 177.543 0.161 RESID 174 (L): CA 56.273 56.273 57.493 -1.220 RESID 174 (L): CB 42.459 42.459 42.342 0.117 RESID 174 (L): H 8.241 8.241 8.520 -0.279 RESID 175 (N): N 118.280 118.280 117.563 0.717 RESID 175 (N): HA 4.829 4.829 4.818 0.011 RESID 175 (N): C 173.846 173.846 175.083 -1.237 RESID 175 (N): CA 53.222 53.222 51.649 1.573 RESID 175 (N): CB 39.271 39.271 39.264 0.007 RESID 175 (N): H 7.883 7.883 8.028 -0.145 N HA C CA CB H RESID 3 (I): 1.433 0.165 -0.106 1.140 0.770 0.250 RESID 4 (T): -3.075 -0.069 -1.313 -0.115 -0.170 0.026 RESID 5 (G): 3.302 ----- -1.226 0.286 ----- -0.389 RESID 6 (I): -0.373 0.576 0.341 -0.678 0.254 -0.262 RESID 7 (F): 0.679 0.537 -0.673 -1.348 1.559 0.156 RESID 8 (F): -0.701 0.788 -3.141 -0.492 1.374 -0.331 RESID 9 (G): -0.034 ----- -0.074 0.990 ----- -0.257 RESID 10 (S): -0.412 0.256 0.590 0.479 0.530 0.567 RESID 11 (D): -15.676 0.330 1.683 0.066 -1.488 2.261 RESID 12 (T): -1.157 0.313 -1.200 -1.871 -0.609 1.055 RESID 13 (G): 0.835 ----- 1.933 0.994 ----- -0.253 RESID 14 (N): 9.902 0.108 1.820 1.485 -2.050 3.193 RESID 15 (T): 9.550 0.367 1.207 2.044 -0.477 3.509 RESID 16 (E): -1.274 -0.156 -1.123 -0.046 -0.670 -1.818 RESID 17 (N): 0.171 -0.137 0.555 0.542 -0.342 0.140 RESID 18 (I): -0.709 0.014 -0.068 -0.658 -1.865 0.932 RESID 19 (A): 0.702 -0.189 -0.722 0.160 0.774 -0.031 RESID 20 (K): -2.618 -0.182 0.585 0.331 -0.256 -0.370 RESID 21 (M): 5.363 -0.163 0.597 0.686 1.634 0.218 RESID 22 (I): 0.836 -0.301 -0.069 0.083 0.057 0.385 RESID 23 (Q): -0.696 -0.403 -1.097 0.223 -0.896 -0.460 RESID 24 (K): -0.087 -0.058 -0.780 0.279 0.292 -0.388 RESID 25 (Q): 1.333 -0.078 0.605 0.057 0.007 0.108 RESID 26 (L): 1.827 -0.102 0.517 1.061 0.085 0.409 RESID 27 (G): 3.608 ----- 0.508 -0.472 ----- 0.298 RESID 28 (K): 2.497 0.001 -0.670 0.862 -0.378 0.209 RESID 29 (D): -0.952 0.078 -0.934 -1.132 -1.016 0.609 RESID 30 (V): 2.677 0.046 -0.430 0.444 0.498 0.092 RESID 31 (A): 3.296 0.321 0.423 -0.469 0.539 -0.195 RESID 32 (D): 1.483 -0.117 0.109 0.427 -1.221 -0.426 RESID 33 (V): -3.267 0.030 -0.924 -1.294 1.016 0.073 RESID 34 (H): -0.690 -0.303 -0.462 -1.395 -0.741 -0.299 RESID 35 (D): 3.850 -1.582 3.510 -1.204 -1.171 -0.341 RESID 36 (I): -20.399 0.184 -1.631 -3.214 2.107 0.849 RESID 37 (A): 0.538 0.070 -0.197 -0.887 0.855 0.130 RESID 38 (K): -0.729 0.290 -0.367 -2.469 0.280 -0.360 RESID 39 (S): -0.912 0.428 -2.073 -0.331 1.664 -0.568 RESID 40 (S): 4.478 0.103 0.229 -1.621 1.579 1.318 RESID 41 (K): -0.809 -0.240 -0.557 1.731 0.992 0.323 RESID 42 (E): 0.526 -0.044 0.751 2.025 -0.626 0.307 RESID 43 (D): -1.438 -0.090 -1.001 0.684 -0.313 -0.114 RESID 44 (L): -1.222 -0.577 -0.451 2.058 0.540 -0.820 RESID 45 (E): -3.548 -0.429 -0.387 0.190 1.182 -0.452 RESID 46 (A): -1.577 -0.129 -1.057 0.190 -0.163 -0.403 RESID 47 (Y): -0.967 0.251 0.414 -1.821 1.946 -0.227 RESID 48 (D): 2.137 -0.007 -0.704 0.584 -1.834 0.726 RESID 49 (I): -0.595 0.272 0.679 0.213 -0.875 -0.931 RESID 50 (L): 0.719 0.477 -0.495 -0.665 4.869 0.030 RESID 51 (L): -2.716 0.733 0.549 -0.497 1.257 -0.120 RESID 52 (L): -2.143 0.449 -2.176 -0.692 -2.224 -0.182 RESID 53 (G): -1.760 ----- 2.801 -0.416 ----- -0.064 RESID 54 (I): 0.414 1.066 ----- -0.240 1.817 0.541 RESID 55 (P): ----- 0.572 -1.806 -0.165 0.077 ----- RESID 56 (T): -4.205 -0.192 -2.318 -0.413 -0.354 -1.088 RESID 57 (W): 5.050 -1.782 -2.403 0.042 2.585 0.165 RESID 58 (Y): -4.547 0.230 -1.003 1.246 0.658 -2.446 RESID 59 (Y): -1.173 -0.427 1.013 2.082 -1.308 0.059 RESID 60 (G): -2.500 ----- 0.716 1.079 ----- 0.061 RESID 61 (E): 2.404 -0.287 0.975 0.695 -3.222 0.229 RESID 62 (A): -0.797 -0.445 -0.464 0.296 0.990 0.147 RESID 63 (Q): 2.014 -0.189 -0.542 2.118 ----- -2.256 RESID 64 (C): 1.025 0.089 -1.398 -1.364 0.021 0.058 RESID 65 (D): 1.344 0.025 0.813 0.140 0.691 -1.354 RESID 66 (W): 2.033 0.124 -0.604 1.718 0.424 -0.297 RESID 67 (D): -0.004 -0.217 1.888 0.539 1.804 0.110 RESID 68 (D): -2.188 -0.065 -0.046 0.273 -0.327 -0.011 RESID 69 (F): 2.788 -0.023 0.998 -0.125 1.296 0.286 RESID 70 (F): 2.345 0.780 -0.239 -2.259 -0.683 0.102 RESID 71 (P): ----- 0.109 1.572 1.275 -0.180 ----- RESID 72 (T): 1.040 -0.140 0.663 0.927 -1.132 -0.142 RESID 73 (L): 2.520 -0.024 0.684 0.479 1.565 0.144 RESID 74 (E): -2.660 -0.408 -0.038 0.071 0.631 0.293 RESID 75 (E): -1.963 0.070 -0.056 -0.893 -0.338 -0.092 RESID 76 (I): 1.327 -0.054 -0.101 -0.710 0.964 -0.261 RESID 77 (D): 0.044 0.326 1.678 -0.741 -1.287 0.064 RESID 78 (F): 2.503 -0.556 0.105 3.107 0.283 0.015 RESID 79 (N): -0.613 0.041 -0.134 0.982 0.551 -0.020 RESID 80 (G): 1.108 ----- -0.359 0.074 ----- -0.123 RESID 81 (K): -2.060 0.669 0.417 -0.148 0.272 0.436 RESID 82 (L): 5.182 0.116 -0.691 -0.685 0.670 -0.255 RESID 83 (V): 0.344 0.621 -0.673 -1.406 0.346 -0.014 RESID 84 (A): 1.601 -0.258 -0.300 0.036 1.063 0.010 RESID 85 (L): 2.893 -0.027 -1.585 -0.282 0.982 2.112 RESID 86 (F): -2.897 -0.163 -0.225 -0.570 0.928 -0.042 RESID 87 (G): -0.178 ----- -1.550 0.583 ----- -0.390 RESID 88 (C): -4.218 0.629 -0.077 -0.019 -0.107 -2.889 RESID 89 (G): 1.239 ----- 1.759 2.184 ----- 0.393 RESID 90 (D): 5.815 0.804 1.147 -0.696 -0.917 0.301 RESID 91 (Q): 2.676 -0.673 -2.772 1.548 -0.195 0.976 RESID 92 (E): -0.661 0.512 0.382 -1.333 0.927 0.358 RESID 93 (D): 5.048 -0.256 0.003 0.775 -1.113 -0.598 RESID 94 (Y): -3.120 -0.120 -1.331 -1.306 -0.461 -1.334 RESID 95 (A): -1.536 -0.297 1.454 1.799 2.014 -1.407 RESID 96 (E): -1.927 -0.045 -1.510 0.099 -0.575 0.765 RESID 97 (Y): 5.446 0.615 5.246 0.333 2.820 0.063 RESID 98 (F): 0.206 0.554 -1.231 -1.117 -0.893 -0.090 RESID 99 (C): -2.961 -0.025 -0.405 2.673 -1.193 0.102 RESID 100 (D): -5.210 -0.410 1.841 0.824 0.660 -0.948 RESID 101 (A): -2.239 -0.136 -0.449 0.477 0.187 0.966 RESID 102 (L): -4.178 -0.326 0.569 0.350 1.117 -0.496 RESID 103 (G): -0.681 ----- -0.301 -0.568 ----- -0.824 RESID 104 (T): -0.283 -0.116 -0.162 -0.811 -0.655 -0.003 RESID 105 (I): -2.701 -0.029 -0.022 0.896 0.182 0.308 RESID 106 (R): 5.902 -0.370 -1.658 1.578 -2.256 -0.780 RESID 107 (D): -1.016 -0.148 -0.552 -0.059 -1.205 0.281 RESID 108 (I): -1.350 -0.021 0.618 0.221 0.802 -0.058 RESID 109 (I): -4.660 -0.213 0.312 0.742 -0.197 -0.819 RESID 110 (E): 4.038 0.109 0.623 1.669 -0.395 0.687 RESID 111 (P): ----- 0.242 -0.303 0.427 -0.141 ----- RESID 112 (R): -1.909 0.047 -0.907 1.231 0.806 -1.114 RESID 113 (G): -0.255 ----- 0.378 0.323 ----- -0.490 RESID 114 (A): -1.215 -0.662 -0.673 0.998 -0.017 -0.183 RESID 115 (T): 1.369 -0.117 -0.447 0.021 -0.265 -0.952 RESID 116 (I): 0.598 0.162 1.886 0.561 -1.810 0.242 RESID 117 (V): 1.111 0.159 -0.332 -0.532 -2.453 0.040 RESID 118 (G): 1.528 ----- 0.920 2.246 ----- 0.604 RESID 119 (H): -0.469 -0.187 1.196 -0.802 -1.924 0.980 RESID 120 (W): 1.612 1.091 -0.167 -0.537 2.396 -0.342 RESID 121 (P): ----- -0.207 -0.354 0.385 -0.452 ----- RESID 122 (T): -2.025 -0.024 0.673 -1.474 -0.452 -0.906 RESID 123 (A): 2.236 0.274 1.303 1.269 0.854 -1.019 RESID 124 (G): 4.538 ----- -0.868 0.416 ----- 0.681 RESID 125 (Y): 0.749 0.824 0.686 -0.409 1.596 0.086 RESID 126 (H): -0.296 0.643 -1.242 -0.448 -0.978 1.492 RESID 127 (F): -1.115 0.265 -3.614 0.529 -0.910 0.107 RESID 128 (E): -0.252 0.233 -0.350 -1.452 1.444 -0.417 RESID 129 (A): 2.125 -0.133 -1.552 0.678 0.184 0.960 RESID 130 (S): -10.316 -0.069 1.545 -0.944 3.483 -0.485 RESID 131 (K): 4.040 -0.093 -1.016 1.025 -0.297 1.206 RESID 132 (G): 0.096 ----- -0.373 0.490 ----- 1.470 RESID 133 (L): -0.592 0.697 0.962 -0.535 -1.035 -0.308 RESID 134 (A): -2.879 -0.035 -0.172 -0.223 -0.953 0.502 RESID 135 (D): -1.227 -0.113 0.001 0.120 -2.840 0.938 RESID 136 (D): -6.386 0.084 -0.592 0.752 -0.011 -0.256 RESID 137 (D): -4.103 0.229 1.372 -1.355 0.030 0.032 RESID 138 (H): 4.870 0.134 1.829 2.309 0.780 0.307 RESID 139 (F): 3.035 0.344 0.358 -0.451 3.025 0.273 RESID 140 (V): -1.231 -0.560 -2.493 -1.638 0.082 0.440 RESID 141 (G): 1.886 ----- -1.304 1.065 ----- -0.719 RESID 142 (L): -2.627 -0.831 -0.829 1.195 -2.207 -0.121 RESID 143 (A): -2.211 -0.234 -0.765 -0.005 0.831 -2.539 RESID 144 (I): 7.058 -0.063 -0.868 -4.089 -0.859 0.702 RESID 145 (D): 0.025 0.938 2.399 -1.686 -1.239 -0.314 RESID 146 (E): 2.863 0.013 1.574 -0.819 0.134 0.004 RESID 147 (D): 1.326 -0.194 2.706 4.442 1.531 0.936 RESID 148 (R): -8.667 1.000 2.878 -4.371 2.047 1.207 RESID 149 (Q): -0.756 1.257 1.529 -3.350 3.409 -1.470 RESID 150 (P): ----- -0.024 3.675 2.442 -1.375 ----- RESID 151 (E): 2.885 -0.084 -0.116 2.116 -4.157 1.010 RESID 152 (L): -1.341 -0.169 -0.185 -0.058 0.697 -1.308 RESID 153 (T): 2.513 -0.177 -1.773 0.723 0.549 -0.846 RESID 154 (A): 1.814 -0.249 1.046 1.923 -1.404 0.508 RESID 155 (E): 0.364 0.232 -0.589 -1.081 0.722 0.236 RESID 156 (R): 0.752 0.071 -1.574 1.105 1.014 -0.354 RESID 157 (V): -2.112 -0.416 -0.898 1.188 0.913 0.540 RESID 158 (E): -2.854 -0.123 0.623 -0.235 -0.317 -0.422 RESID 159 (K): -0.293 0.057 0.260 0.693 1.100 0.178 RESID 160 (W): 3.257 -0.349 0.207 1.345 -1.021 0.474 RESID 161 (V): -1.373 0.194 1.297 0.458 -0.975 0.535 RESID 162 (K): 3.867 0.092 -0.166 0.472 0.389 -0.290 RESID 163 (Q): 3.609 0.187 1.637 1.143 0.185 0.559 RESID 164 (I): -3.684 0.370 0.563 0.950 0.363 1.192 RESID 165 (S): 3.089 -0.009 0.286 0.355 -0.219 -0.226 RESID 166 (E): 2.567 0.108 2.248 1.284 -0.113 -0.278 RESID 167 (E): 1.989 -0.017 0.566 1.521 0.741 0.789 RESID 168 (L): -1.475 -0.087 -0.777 -0.499 0.971 0.594 RESID 169 (H): 0.633 0.070 0.363 -0.679 -0.925 -0.230 RESID 170 (L): -0.323 -0.205 0.446 1.590 0.163 0.078 RESID 171 (D): -3.586 0.172 0.072 -1.511 -0.706 0.596 RESID 172 (E): 3.113 0.055 1.098 -0.403 0.750 -0.949 RESID 173 (I): 2.501 -0.071 -0.218 0.317 -0.315 0.152 RESID 174 (L): 3.058 -0.023 0.161 -1.220 0.117 -0.279 RESID 175 (N): 0.717 0.011 -1.237 1.573 0.007 -0.145 DATA CS_STAT_INFO N RMS: 3.522 ppm Count: 168 Average Difference: -0.055 +/- 3.532 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 189 Average Difference: -0.059 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 1.296 ppm Count: 173 Average Difference: -0.006 +/- 1.300 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 174 Average Difference: -0.157 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 158 Average Difference: -0.098 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.833 ppm Count: 168 Average Difference: -0.017 +/- 0.835 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.928 -0.676 RESID 2 (A): C 174.479 174.479 177.771 -3.292 RESID 2 (A): CA 53.468 53.468 51.453 2.015 RESID 2 (A): CB 19.167 19.167 20.316 -1.149 RESID 3 (I): N 116.571 116.571 115.386 1.185 RESID 3 (I): HA 4.545 4.545 4.457 0.088 RESID 3 (I): C 175.806 175.806 175.768 0.038 RESID 3 (I): CA 63.195 63.195 62.107 1.088 RESID 3 (I): CB 39.410 39.410 38.712 0.697 RESID 3 (I): H 8.456 8.456 8.173 0.283 RESID 4 (T): N 115.734 115.734 117.908 -2.174 RESID 4 (T): HA 5.124 5.124 4.959 0.165 RESID 4 (T): C 172.410 172.410 173.312 -0.902 RESID 4 (T): CA 61.724 61.724 60.980 0.744 RESID 4 (T): CB 70.059 70.059 70.487 -0.428 RESID 4 (T): H 8.244 8.244 8.152 0.092 RESID 5 (G): N 116.016 116.016 112.943 3.073 RESID 5 (G): C 171.077 171.077 172.683 -1.606 RESID 5 (G): CA 43.509 43.509 43.156 0.353 RESID 5 (G): H 8.554 8.554 8.839 -0.285 RESID 6 (I): N 126.504 126.504 127.115 -0.611 RESID 6 (I): HA 5.451 5.451 4.822 0.629 RESID 6 (I): C 175.245 175.245 174.594 0.651 RESID 6 (I): CA 59.918 59.918 61.389 -1.471 RESID 6 (I): CB 38.208 38.208 38.657 -0.449 RESID 6 (I): H 8.719 8.719 8.996 -0.277 RESID 7 (F): N 127.559 127.559 127.318 0.241 RESID 7 (F): HA 5.613 5.613 5.536 0.077 RESID 7 (F): C 174.634 174.634 175.110 -0.476 RESID 7 (F): CA 55.663 55.663 56.153 -0.490 RESID 7 (F): CB 41.688 41.688 41.229 0.459 RESID 7 (F): H 9.609 9.609 9.397 0.212 RESID 8 (F): N 120.006 120.006 120.753 -0.747 RESID 8 (F): HA 6.224 6.224 5.428 0.796 RESID 8 (F): C 171.212 171.212 174.209 -2.997 RESID 8 (F): CA 54.679 54.679 55.080 -0.401 RESID 8 (F): CB 43.521 43.521 42.174 1.347 RESID 8 (F): H 8.545 8.545 8.873 -0.328 RESID 9 (G): N 109.650 109.650 109.592 0.058 RESID 9 (G): C 172.512 172.512 172.676 -0.164 RESID 9 (G): CA 44.318 44.318 43.597 0.721 RESID 9 (G): H 7.701 7.701 7.742 -0.041 RESID 10 (S): N 115.953 115.953 114.123 1.830 RESID 10 (S): HA 5.001 5.001 4.631 0.370 RESID 10 (S): C 173.439 173.439 172.527 0.912 RESID 10 (S): CA 58.308 58.308 57.870 0.438 RESID 10 (S): CB 66.423 66.423 66.756 -0.333 RESID 10 (S): H 8.634 8.634 8.085 0.549 RESID 11 (D): N 104.000 104.000 119.698 -15.698 RESID 11 (D): HA 4.974 4.974 4.531 0.443 RESID 11 (D): C 179.108 179.108 177.181 1.927 RESID 11 (D): CA 55.549 55.549 55.076 0.473 RESID 11 (D): CB 40.100 40.100 41.114 -1.014 RESID 11 (D): H 11.201 11.201 8.615 2.586 RESID 12 (T): N 112.000 112.000 113.039 -1.039 RESID 12 (T): HA 4.804 4.804 4.469 0.335 RESID 12 (T): C 175.080 175.080 175.805 -0.725 RESID 12 (T): CA 60.237 60.237 62.531 -2.294 RESID 12 (T): CB 68.567 68.567 69.379 -0.812 RESID 12 (T): H 9.311 9.311 8.090 1.221 RESID 13 (G): N 112.221 112.221 111.118 1.103 RESID 13 (G): C 176.690 176.690 174.382 2.308 RESID 13 (G): CA 46.300 46.300 45.267 1.033 RESID 13 (G): H 8.000 8.000 8.108 -0.108 RESID 14 (N): N 128.520 128.520 117.916 10.604 RESID 14 (N): HA 4.626 4.626 4.667 -0.041 RESID 14 (N): C 178.888 178.888 177.196 1.692 RESID 14 (N): CA 57.064 57.064 54.854 2.210 RESID 14 (N): CB 36.834 36.834 39.248 -2.413 RESID 14 (N): H 11.112 11.112 8.110 3.002 RESID 15 (T): N 122.550 122.550 116.577 5.973 RESID 15 (T): HA 4.369 4.369 4.036 0.333 RESID 15 (T): C 176.786 176.786 175.651 1.135 RESID 15 (T): CA 67.325 67.325 66.020 1.305 RESID 15 (T): CB 67.961 67.961 68.564 -0.604 RESID 15 (T): H 11.327 11.327 8.475 2.852 RESID 16 (E): N 120.578 120.578 120.980 -0.402 RESID 16 (E): HA 2.287 2.287 2.776 -0.489 RESID 16 (E): C 176.642 176.642 177.952 -1.310 RESID 16 (E): CA 59.069 59.069 59.045 0.024 RESID 16 (E): CB 28.377 28.377 28.437 -0.060 RESID 16 (E): H 6.590 6.590 8.175 -1.585 RESID 17 (N): N 118.000 118.000 117.899 0.101 RESID 17 (N): HA 4.310 4.310 4.453 -0.143 RESID 17 (N): C 178.255 178.255 177.255 1.000 RESID 17 (N): CA 56.301 56.301 55.493 0.808 RESID 17 (N): CB 37.638 37.638 38.294 -0.656 RESID 17 (N): H 7.705 7.705 7.731 -0.026 RESID 18 (I): N 119.430 119.430 120.520 -1.090 RESID 18 (I): HA 3.652 3.652 3.531 0.121 RESID 18 (I): C 177.564 177.564 177.558 0.006 RESID 18 (I): CA 62.500 62.500 63.012 -0.512 RESID 18 (I): CB 34.551 34.551 36.371 -1.820 RESID 18 (I): H 8.141 8.141 7.263 0.878 RESID 19 (A): N 123.208 123.208 122.590 0.618 RESID 19 (A): HA 3.669 3.669 3.770 -0.101 RESID 19 (A): C 178.888 178.888 179.574 -0.686 RESID 19 (A): CA 55.655 55.655 55.493 0.162 RESID 19 (A): CB 18.815 18.815 17.883 0.932 RESID 19 (A): H 8.304 8.304 7.991 0.313 RESID 20 (K): N 116.460 116.460 118.541 -2.081 RESID 20 (K): HA 3.816 3.816 3.965 -0.149 RESID 20 (K): C 179.666 179.666 179.166 0.500 RESID 20 (K): CA 59.822 59.822 59.267 0.555 RESID 20 (K): CB 32.098 32.098 32.315 -0.217 RESID 20 (K): H 7.722 7.722 7.953 -0.231 RESID 21 (M): N 123.880 123.880 119.382 4.498 RESID 21 (M): HA 3.946 3.946 3.963 -0.017 RESID 21 (M): C 179.435 179.435 178.288 1.147 RESID 21 (M): CA 59.662 59.662 59.803 -0.141 RESID 21 (M): CB 34.262 34.262 32.545 1.717 RESID 21 (M): H 8.336 8.336 8.068 0.268 RESID 22 (I): N 122.065 122.065 120.628 1.437 RESID 22 (I): HA 3.245 3.245 3.735 -0.490 RESID 22 (I): C 177.592 177.592 178.248 -0.656 RESID 22 (I): CA 65.724 65.724 65.514 0.210 RESID 22 (I): CB 37.677 37.677 37.545 0.132 RESID 22 (I): H 8.500 8.500 8.394 0.106 RESID 23 (Q): N 119.264 119.264 119.612 -0.348 RESID 23 (Q): HA 3.444 3.444 3.823 -0.379 RESID 23 (Q): C 177.017 177.017 178.083 -1.066 RESID 23 (Q): CA 59.691 59.691 59.422 0.269 RESID 23 (Q): CB 27.848 27.848 28.584 -0.736 RESID 23 (Q): H 7.985 7.985 8.459 -0.474 RESID 24 (K): N 118.970 118.970 119.644 -0.674 RESID 24 (K): HA 3.920 3.920 3.971 -0.051 RESID 24 (K): C 178.427 178.427 179.366 -0.939 RESID 24 (K): CA 59.160 59.160 58.571 0.589 RESID 24 (K): CB 32.364 32.364 32.062 0.302 RESID 24 (K): H 7.942 7.942 7.938 0.004 RESID 25 (Q): N 118.400 118.400 118.332 0.068 RESID 25 (Q): HA 4.003 4.003 4.054 -0.051 RESID 25 (Q): C 178.226 178.226 178.210 0.016 RESID 25 (Q): CA 58.083 58.083 58.219 -0.137 RESID 25 (Q): CB 28.910 28.910 28.911 -0.001 RESID 25 (Q): H 7.636 7.636 7.842 -0.206 RESID 26 (L): N 119.080 119.080 118.290 0.790 RESID 26 (L): HA 4.019 4.019 4.181 -0.162 RESID 26 (L): C 177.247 177.247 177.836 -0.589 RESID 26 (L): CA 57.069 57.069 56.373 0.696 RESID 26 (L): CB 43.149 43.149 42.722 0.426 RESID 26 (L): H 8.098 8.098 8.166 -0.068 RESID 27 (G): N 107.750 107.750 105.841 1.909 RESID 27 (G): C 175.231 175.231 174.436 0.795 RESID 27 (G): CA 44.060 44.060 44.465 -0.405 RESID 27 (G): H 8.050 8.050 7.979 0.071 RESID 28 (K): N 125.187 125.187 122.715 2.472 RESID 28 (K): HA 4.223 4.223 4.237 -0.014 RESID 28 (K): C 176.372 176.372 177.217 -0.845 RESID 28 (K): CA 58.929 58.929 57.658 1.271 RESID 28 (K): CB 32.098 32.098 32.219 -0.122 RESID 28 (K): H 8.786 8.786 8.580 0.206 RESID 29 (D): N 115.960 115.960 115.574 0.386 RESID 29 (D): HA 4.575 4.575 4.560 0.015 RESID 29 (D): C 176.437 176.437 177.582 -1.145 RESID 29 (D): CA 55.210 55.210 56.273 -1.063 RESID 29 (D): CB 39.802 39.802 40.775 -0.973 RESID 29 (D): H 8.919 8.919 8.398 0.521 RESID 30 (V): N 120.609 120.609 118.770 1.839 RESID 30 (V): HA 4.056 4.056 4.036 0.020 RESID 30 (V): C 174.656 174.656 174.746 -0.090 RESID 30 (V): CA 63.720 63.720 63.511 0.209 RESID 30 (V): CB 32.838 32.838 32.903 -0.065 RESID 30 (V): H 7.573 7.573 7.528 0.045 RESID 31 (A): N 123.100 123.100 119.446 3.654 RESID 31 (A): HA 5.531 5.531 5.166 0.365 RESID 31 (A): C 175.174 175.174 174.804 0.370 RESID 31 (A): CA 50.162 50.162 50.313 -0.151 RESID 31 (A): CB 23.331 23.331 22.311 1.020 RESID 31 (A): H 7.951 7.951 8.058 -0.107 RESID 32 (D): N 121.576 121.576 120.564 1.012 RESID 32 (D): HA 4.869 4.869 4.991 -0.122 RESID 32 (D): C 174.771 174.771 174.166 0.605 RESID 32 (D): CA 52.412 52.412 52.129 0.283 RESID 32 (D): CB 43.787 43.787 45.027 -1.240 RESID 32 (D): H 8.175 8.175 8.518 -0.343 RESID 33 (V): N 120.428 120.428 122.828 -2.400 RESID 33 (V): HA 4.657 4.657 4.931 -0.274 RESID 33 (V): C 174.252 174.252 175.469 -1.217 RESID 33 (V): CA 61.303 61.303 61.046 0.257 RESID 33 (V): CB 33.876 33.876 34.260 -0.384 RESID 33 (V): H 8.397 8.397 8.312 0.086 RESID 34 (H): N 125.285 125.285 124.723 0.562 RESID 34 (H): HA 4.553 4.553 4.793 -0.240 RESID 34 (H): C 171.920 171.920 172.809 -0.889 RESID 34 (H): CA 53.571 53.571 54.340 -0.769 RESID 34 (H): CB 33.420 33.420 34.058 -0.638 RESID 34 (H): H 8.945 8.945 9.310 -0.365 RESID 35 (D): N 124.120 124.120 119.464 4.656 RESID 35 (D): HA 3.297 3.297 4.941 -1.644 RESID 35 (D): C 179.780 179.780 176.778 3.002 RESID 35 (D): CA 51.756 51.756 52.139 -0.383 RESID 35 (D): CB 41.396 41.396 43.163 -1.766 RESID 35 (D): H 8.589 8.589 8.618 -0.029 RESID 36 (I): N 106.681 106.681 126.857 -20.176 RESID 36 (I): HA 3.554 3.554 3.550 0.004 RESID 36 (I): C 175.404 175.404 177.242 -1.838 RESID 36 (I): CA 59.350 59.350 62.692 -3.342 RESID 36 (I): CB 39.271 39.271 37.255 2.016 RESID 36 (I): H 9.705 9.705 8.974 0.731 RESID 37 (A): N 123.095 123.095 123.836 -0.741 RESID 37 (A): HA 4.089 4.089 4.000 0.089 RESID 37 (A): C 178.140 178.140 178.399 -0.259 RESID 37 (A): CA 53.616 53.616 54.906 -1.290 RESID 37 (A): CB 19.346 19.346 18.658 0.688 RESID 37 (A): H 8.261 8.261 8.613 -0.352 RESID 38 (K): N 115.312 115.312 116.843 -1.531 RESID 38 (K): HA 4.611 4.611 4.414 0.197 RESID 38 (K): C 176.498 176.498 176.715 -0.217 RESID 38 (K): CA 54.147 54.147 55.553 -1.406 RESID 38 (K): CB 33.426 33.426 32.529 0.897 RESID 38 (K): H 7.437 7.437 7.809 -0.372 RESID 39 (S): N 115.623 115.623 117.380 -1.757 RESID 39 (S): HA 5.019 5.019 4.588 0.431 RESID 39 (S): C 171.402 171.402 174.250 -2.848 RESID 39 (S): CA 58.929 58.929 58.950 -0.021 RESID 39 (S): CB 65.538 65.538 64.261 1.276 RESID 39 (S): H 7.051 7.051 7.663 -0.612 RESID 40 (S): N 118.860 118.860 116.168 2.692 RESID 40 (S): HA 5.025 5.025 4.952 0.073 RESID 40 (S): C 174.741 174.741 175.474 -0.733 RESID 40 (S): CA 56.003 56.003 56.934 -0.931 RESID 40 (S): CB 67.416 67.416 64.991 2.425 RESID 40 (S): H 9.377 9.377 8.219 1.158 RESID 41 (K): N 122.504 122.504 121.397 1.107 RESID 41 (K): HA 3.738 3.738 3.987 -0.249 RESID 41 (K): C 177.391 177.391 177.715 -0.324 RESID 41 (K): CA 60.973 60.973 59.508 1.465 RESID 41 (K): CB 33.307 33.307 32.263 1.044 RESID 41 (K): H 9.098 9.098 8.802 0.296 RESID 42 (E): N 115.836 115.836 115.092 0.744 RESID 42 (E): HA 4.128 4.128 4.367 -0.239 RESID 42 (E): C 178.773 178.773 177.002 1.771 RESID 42 (E): CA 59.992 59.992 57.486 2.506 RESID 42 (E): CB 28.644 28.644 29.460 -0.816 RESID 42 (E): H 8.839 8.839 8.294 0.545 RESID 43 (D): N 119.589 119.589 121.229 -1.640 RESID 43 (D): HA 4.486 4.486 4.469 0.017 RESID 43 (D): C 177.564 177.564 177.497 0.067 RESID 43 (D): CA 57.601 57.601 56.437 1.164 RESID 43 (D): CB 40.806 40.806 40.823 -0.017 RESID 43 (D): H 7.794 7.794 7.863 -0.069 RESID 44 (L): N 118.745 118.745 118.247 0.498 RESID 44 (L): HA 3.971 3.971 4.357 -0.386 RESID 44 (L): C 178.600 178.600 178.856 -0.256 RESID 44 (L): CA 59.882 59.882 57.423 2.459 RESID 44 (L): CB 42.724 42.724 42.300 0.424 RESID 44 (L): H 6.854 6.854 7.906 -1.052 RESID 45 (E): N 114.280 114.280 119.347 -5.067 RESID 45 (E): HA 3.627 3.627 4.020 -0.393 RESID 45 (E): C 176.988 176.988 178.027 -1.039 RESID 45 (E): CA 58.676 58.676 58.844 -0.169 RESID 45 (E): CB 30.238 30.238 29.058 1.180 RESID 45 (E): H 7.571 7.571 8.263 -0.692 RESID 46 (A): N 118.860 118.860 121.516 -2.656 RESID 46 (A): HA 4.038 4.038 4.017 0.021 RESID 46 (A): C 176.901 176.901 177.796 -0.895 RESID 46 (A): CA 53.319 53.319 53.410 -0.090 RESID 46 (A): CB 19.081 19.081 18.752 0.329 RESID 46 (A): H 7.026 7.026 7.501 -0.475 RESID 47 (Y): N 115.674 115.674 115.743 -0.069 RESID 47 (Y): HA 4.731 4.731 4.601 0.130 RESID 47 (Y): C 175.807 175.807 175.692 0.115 RESID 47 (Y): CA 57.607 57.607 58.624 -1.017 RESID 47 (Y): CB 41.662 41.662 40.329 1.333 RESID 47 (Y): H 7.277 7.277 7.445 -0.168 RESID 48 (D): N 121.598 121.598 120.676 0.922 RESID 48 (D): HA 4.908 4.908 4.945 -0.037 RESID 48 (D): C 175.030 175.030 175.578 -0.548 RESID 48 (D): CA 55.208 55.208 54.677 0.531 RESID 48 (D): CB 41.646 41.646 42.833 -1.187 RESID 48 (D): H 9.546 9.546 8.457 1.089 RESID 49 (I): N 119.608 119.608 119.109 0.499 RESID 49 (I): HA 5.294 5.294 5.178 0.116 RESID 49 (I): C 175.059 175.059 174.757 0.302 RESID 49 (I): CA 60.530 60.530 58.582 1.948 RESID 49 (I): CB 40.068 40.068 38.737 1.331 RESID 49 (I): H 7.331 7.331 8.302 -0.971 RESID 50 (L): N 127.901 127.901 125.893 2.008 RESID 50 (L): HA 5.660 5.660 5.273 0.387 RESID 50 (L): C 174.598 174.598 175.131 -0.533 RESID 50 (L): CA 52.819 52.819 53.759 -0.940 RESID 50 (L): CB 48.037 48.037 45.788 2.249 RESID 50 (L): H 9.095 9.095 8.940 0.155 RESID 51 (L): N 123.440 123.440 124.621 -1.181 RESID 51 (L): HA 6.032 6.032 5.377 0.655 RESID 51 (L): C 175.894 175.894 175.407 0.487 RESID 51 (L): CA 53.311 53.311 54.131 -0.820 RESID 51 (L): CB 44.318 44.318 44.585 -0.267 RESID 51 (L): H 9.275 9.275 9.237 0.038 RESID 52 (L): N 123.320 123.320 125.502 -2.182 RESID 52 (L): HA 5.656 5.656 5.453 0.203 RESID 52 (L): C 173.763 173.763 176.148 -2.385 RESID 52 (L): CA 52.877 52.877 53.344 -0.467 RESID 52 (L): CB 41.486 41.486 43.281 -1.795 RESID 52 (L): H 9.024 9.024 9.095 -0.071 RESID 53 (G): N 110.739 110.739 112.377 -1.638 RESID 53 (G): C 174.530 174.530 171.605 2.925 RESID 53 (G): CA 42.989 42.989 43.160 -0.171 RESID 53 (G): H 9.283 9.283 9.174 0.109 RESID 54 (I): N 126.032 126.032 124.779 1.253 RESID 54 (I): HA 5.206 5.206 4.043 1.163 RESID 54 (I): CA 56.007 56.007 56.691 -0.684 RESID 54 (I): CB 42.990 42.990 41.941 1.049 RESID 54 (I): H 9.136 9.136 8.376 0.760 RESID 55 (P): HA 5.317 5.317 4.990 0.327 RESID 55 (P): C 174.771 174.771 176.298 -1.527 RESID 55 (P): CA 61.748 61.748 61.915 -0.167 RESID 55 (P): CB 33.014 33.014 33.046 -0.032 RESID 56 (T): N 113.710 113.710 118.589 -4.879 RESID 56 (T): HA 4.582 4.582 4.888 -0.306 RESID 56 (T): C 171.719 171.719 173.801 -2.082 RESID 56 (T): CA 62.383 62.383 63.362 -0.979 RESID 56 (T): CB 69.692 69.692 70.386 -0.694 RESID 56 (T): H 6.599 6.599 8.149 -1.550 RESID 57 (W): N 130.050 130.050 126.083 3.967 RESID 57 (W): HA 2.626 2.626 4.467 -1.841 RESID 57 (W): C 172.611 172.611 175.348 -2.737 RESID 57 (W): CA 56.275 56.275 57.056 -0.781 RESID 57 (W): CB 34.754 34.754 32.067 2.687 RESID 57 (W): H 8.865 8.865 8.811 0.054 RESID 58 (Y): N 112.793 112.793 114.894 -2.101 RESID 58 (Y): HA 4.216 4.216 3.674 0.542 RESID 58 (Y): C 173.619 173.619 174.886 -1.267 RESID 58 (Y): CA 59.200 59.200 60.422 -1.222 RESID 58 (Y): CB 36.200 36.200 36.743 -0.543 RESID 58 (Y): H 5.730 5.730 8.048 -2.318 RESID 59 (Y): N 112.220 112.220 118.527 -6.307 RESID 59 (Y): HA 3.395 3.395 4.314 -0.919 RESID 59 (Y): C 175.865 175.865 174.701 1.164 RESID 59 (Y): CA 59.460 59.460 57.359 2.101 RESID 59 (Y): CB 33.610 33.610 38.775 -5.165 RESID 59 (Y): H 7.661 7.661 7.829 -0.168 RESID 60 (G): N 104.550 104.550 108.548 -3.998 RESID 60 (G): C 174.483 174.483 174.480 0.003 RESID 60 (G): CA 46.178 46.178 45.606 0.572 RESID 60 (G): H 8.142 8.142 7.634 0.508 RESID 61 (E): N 120.991 120.991 118.499 2.492 RESID 61 (E): HA 4.438 4.438 4.858 -0.420 RESID 61 (E): C 175.548 175.548 175.224 0.324 RESID 61 (E): CA 55.476 55.476 54.285 1.191 RESID 61 (E): CB 30.500 30.500 34.137 -3.637 RESID 61 (E): H 8.307 8.307 8.093 0.214 RESID 62 (A): N 122.750 122.750 123.166 -0.416 RESID 62 (A): HA 4.206 4.206 4.530 -0.324 RESID 62 (A): C 176.671 176.671 177.681 -1.010 RESID 62 (A): CA 51.810 51.810 51.921 -0.111 RESID 62 (A): CB 21.206 21.206 20.001 1.205 RESID 62 (A): H 8.722 8.722 8.616 0.106 RESID 63 (Q): N 120.579 120.579 117.783 2.796 RESID 63 (Q): HA 3.886 3.886 4.416 -0.530 RESID 63 (Q): C 176.757 176.757 177.453 -0.696 RESID 63 (Q): CA 57.609 57.609 55.470 2.139 RESID 63 (Q): H 6.302 6.302 8.593 -2.291 RESID 64 (C): N 125.487 125.487 121.653 3.834 RESID 64 (C): HA 4.111 4.111 4.037 0.074 RESID 64 (C): C 174.972 174.972 176.524 -1.552 RESID 64 (C): CA 61.489 61.489 63.166 -1.677 RESID 64 (C): CB 27.582 27.582 27.657 -0.075 RESID 64 (C): H 9.091 9.091 9.172 -0.081 RESID 65 (D): N 120.298 120.298 119.546 0.752 RESID 65 (D): HA 4.399 4.399 4.402 -0.003 RESID 65 (D): C 179.000 179.000 178.351 0.649 RESID 65 (D): CA 58.132 58.132 57.886 0.246 RESID 65 (D): CB 41.223 41.223 40.424 0.799 RESID 65 (D): H 7.093 7.093 8.586 -1.493 RESID 66 (W): N 122.608 122.608 120.477 2.131 RESID 66 (W): HA 4.216 4.216 4.164 0.052 RESID 66 (W): C 176.930 176.930 177.694 -0.764 RESID 66 (W): CA 60.523 60.523 58.732 1.791 RESID 66 (W): CB 29.961 29.961 29.527 0.434 RESID 66 (W): H 7.394 7.394 7.620 -0.226 RESID 67 (D): N 118.860 118.860 118.485 0.375 RESID 67 (D): HA 3.525 3.525 3.638 -0.113 RESID 67 (D): C 179.579 179.579 177.662 1.917 RESID 67 (D): CA 57.341 57.341 56.947 0.394 RESID 67 (D): CB 42.400 42.400 40.703 1.697 RESID 67 (D): H 8.087 8.087 7.955 0.132 RESID 68 (D): N 116.220 116.220 118.539 -2.319 RESID 68 (D): HA 4.356 4.356 4.440 -0.084 RESID 68 (D): C 176.873 176.873 176.980 -0.107 RESID 68 (D): CA 56.255 56.255 56.017 0.238 RESID 68 (D): CB 40.807 40.807 41.150 -0.343 RESID 68 (D): H 8.056 8.056 8.002 0.054 RESID 69 (F): N 120.493 120.493 117.889 2.604 RESID 69 (F): HA 4.363 4.363 4.380 -0.017 RESID 69 (F): C 177.103 177.103 176.201 0.902 RESID 69 (F): CA 58.929 58.929 59.222 -0.293 RESID 69 (F): CB 41.530 41.530 40.202 1.328 RESID 69 (F): H 7.659 7.659 7.429 0.230 RESID 70 (F): N 122.293 122.293 120.019 2.274 RESID 70 (F): HA 5.018 5.018 4.239 0.779 RESID 70 (F): C 174.396 174.396 174.628 -0.232 RESID 70 (F): CA 59.123 59.123 61.371 -2.248 RESID 70 (F): CB 34.755 34.755 35.426 -0.671 RESID 70 (F): H 8.197 8.197 8.313 -0.116 RESID 71 (P): HA 4.398 4.398 4.516 -0.118 RESID 71 (P): C 179.118 179.118 177.307 1.811 RESID 71 (P): CA 66.367 66.367 65.094 1.273 RESID 71 (P): CB 30.930 30.930 31.156 -0.226 RESID 72 (T): N 114.461 114.461 114.279 0.182 RESID 72 (T): HA 3.816 3.816 3.978 -0.162 RESID 72 (T): C 176.498 176.498 176.307 0.191 RESID 72 (T): CA 65.803 65.803 65.766 0.037 RESID 72 (T): CB 67.203 67.203 68.169 -0.966 RESID 72 (T): H 7.534 7.534 7.621 -0.087 RESID 73 (L): N 124.812 124.812 122.864 1.948 RESID 73 (L): HA 4.090 4.090 4.108 -0.018 RESID 73 (L): C 177.996 177.996 177.416 0.580 RESID 73 (L): CA 58.151 58.151 57.878 0.273 RESID 73 (L): CB 43.786 43.786 42.019 1.767 RESID 73 (L): H 8.123 8.123 8.050 0.073 RESID 74 (E): N 111.877 111.877 114.647 -2.770 RESID 74 (E): HA 3.825 3.825 4.221 -0.396 RESID 74 (E): C 176.930 176.930 177.331 -0.401 RESID 74 (E): CA 57.675 57.675 58.029 -0.354 RESID 74 (E): CB 30.021 30.021 29.445 0.577 RESID 74 (E): H 7.933 7.933 7.702 0.231 RESID 75 (E): N 116.571 116.571 118.708 -2.137 RESID 75 (E): HA 4.347 4.347 4.244 0.103 RESID 75 (E): C 177.045 177.045 177.151 -0.106 RESID 75 (E): CA 56.026 56.026 57.152 -1.126 RESID 75 (E): CB 30.509 30.509 30.515 -0.005 RESID 75 (E): H 7.659 7.659 7.747 -0.088 RESID 76 (I): N 123.080 123.080 120.629 2.451 RESID 76 (I): HA 3.777 3.777 3.634 0.143 RESID 76 (I): C 174.656 174.656 174.441 0.215 RESID 76 (I): CA 62.074 62.074 62.750 -0.676 RESID 76 (I): CB 39.005 39.005 38.331 0.674 RESID 76 (I): H 7.468 7.468 7.224 0.244 RESID 77 (D): N 126.540 126.540 124.500 2.040 RESID 77 (D): HA 4.813 4.813 4.495 0.318 RESID 77 (D): C 176.614 176.614 174.793 1.821 RESID 77 (D): CA 53.141 53.141 53.370 -0.230 RESID 77 (D): CB 40.865 40.865 42.493 -1.628 RESID 77 (D): H 8.605 8.605 7.922 0.683 RESID 78 (F): N 124.583 124.583 121.667 2.916 RESID 78 (F): HA 4.160 4.160 4.692 -0.532 RESID 78 (F): C 175.347 175.347 175.364 -0.017 RESID 78 (F): CA 59.142 59.142 56.456 2.687 RESID 78 (F): CB 40.168 40.168 39.888 0.280 RESID 78 (F): H 8.053 8.053 7.989 0.064 RESID 79 (N): N 121.321 121.321 120.639 0.682 RESID 79 (N): HA 4.517 4.517 4.516 0.001 RESID 79 (N): C 176.815 176.815 176.653 0.162 RESID 79 (N): CA 56.452 56.452 55.289 1.163 RESID 79 (N): CB 38.739 38.739 38.189 0.550 RESID 79 (N): H 8.695 8.695 8.490 0.205 RESID 80 (G): N 114.150 114.150 113.624 0.526 RESID 80 (G): C 174.195 174.195 174.440 -0.245 RESID 80 (G): CA 45.646 45.646 45.503 0.143 RESID 80 (G): H 8.646 8.646 8.405 0.241 RESID 81 (K): N 119.318 119.318 120.855 -1.537 RESID 81 (K): HA 5.037 5.037 4.418 0.619 RESID 81 (K): C 176.268 176.268 175.719 0.549 RESID 81 (K): CA 55.996 55.996 56.654 -0.658 RESID 81 (K): CB 33.955 33.955 34.059 -0.104 RESID 81 (K): H 8.295 8.295 7.905 0.390 RESID 82 (L): N 127.000 127.000 123.440 3.560 RESID 82 (L): HA 5.230 5.230 5.007 0.223 RESID 82 (L): C 175.347 175.347 175.907 -0.560 RESID 82 (L): CA 53.804 53.804 54.209 -0.405 RESID 82 (L): CB 44.151 44.151 43.561 0.590 RESID 82 (L): H 8.407 8.407 8.606 -0.199 RESID 83 (V): N 121.665 121.665 121.808 -0.143 RESID 83 (V): HA 5.840 5.840 5.314 0.526 RESID 83 (V): C 173.417 173.417 174.108 -0.691 RESID 83 (V): CA 59.202 59.202 60.028 -0.826 RESID 83 (V): CB 36.348 36.348 35.912 0.436 RESID 83 (V): H 8.960 8.960 9.147 -0.187 RESID 84 (A): N 128.017 128.017 126.575 1.442 RESID 84 (A): HA 5.333 5.333 5.584 -0.251 RESID 84 (A): C 175.231 175.231 175.576 -0.345 RESID 84 (A): CA 50.428 50.428 49.965 0.463 RESID 84 (A): CB 24.128 24.128 23.195 0.933 RESID 84 (A): H 9.021 9.021 9.000 0.021 RESID 85 (L): N 124.220 124.220 120.381 3.839 RESID 85 (L): HA 5.612 5.612 5.575 0.037 RESID 85 (L): C 174.454 174.454 175.966 -1.512 RESID 85 (L): CA 52.973 52.973 53.131 -0.158 RESID 85 (L): CB 45.912 45.912 45.127 0.785 RESID 85 (L): H 11.134 11.134 8.898 2.236 RESID 86 (F): N 114.461 114.461 116.887 -2.426 RESID 86 (F): HA 5.222 5.222 5.309 -0.087 RESID 86 (F): C 173.619 173.619 173.879 -0.260 RESID 86 (F): CA 54.678 54.678 55.404 -0.726 RESID 86 (F): CB 42.980 42.980 42.000 0.980 RESID 86 (F): H 8.829 8.829 8.725 0.104 RESID 87 (G): N 104.437 104.437 105.409 -0.972 RESID 87 (G): C 170.423 170.423 171.611 -1.188 RESID 87 (G): CA 45.930 45.930 45.616 0.314 RESID 87 (G): H 8.496 8.496 8.797 -0.301 RESID 88 (C): N 114.166 114.166 118.679 -4.513 RESID 88 (C): HA 6.003 6.003 4.766 1.237 RESID 88 (C): C 174.425 174.425 172.936 1.489 RESID 88 (C): CA 56.538 56.538 57.898 -1.360 RESID 88 (C): CB 31.301 31.301 30.075 1.226 RESID 88 (C): H 5.354 5.354 7.852 -2.498 RESID 89 (G): N 109.463 109.463 110.578 -1.115 RESID 89 (G): C 173.187 173.187 172.179 1.008 RESID 89 (G): CA 46.443 46.443 44.685 1.758 RESID 89 (G): H 8.404 8.404 8.372 0.032 RESID 90 (D): N 123.090 123.090 119.990 3.100 RESID 90 (D): HA 5.799 5.799 4.948 0.851 RESID 90 (D): C 176.095 176.095 175.723 0.372 RESID 90 (D): CA 52.553 52.553 53.128 -0.575 RESID 90 (D): CB 43.255 43.255 41.477 1.778 RESID 90 (D): H 8.698 8.698 8.377 0.321 RESID 91 (Q): N 123.780 123.780 126.383 -2.603 RESID 91 (Q): HA 3.696 3.696 3.957 -0.261 RESID 91 (Q): C 173.639 173.639 176.001 -2.362 RESID 91 (Q): CA 57.060 57.060 57.212 -0.152 RESID 91 (Q): CB 29.441 29.441 28.935 0.506 RESID 91 (Q): H 9.675 9.675 8.377 1.298 RESID 92 (E): N 118.631 118.631 119.049 -0.418 RESID 92 (E): HA 4.591 4.591 3.870 0.721 RESID 92 (E): C 177.247 177.247 178.376 -1.129 RESID 92 (E): CA 57.336 57.336 57.764 -0.428 RESID 92 (E): CB 30.770 30.770 30.032 0.738 RESID 92 (E): H 8.396 8.396 8.379 0.017 RESID 93 (D): N 120.889 120.889 120.423 0.466 RESID 93 (D): HA 4.282 4.282 4.429 -0.147 RESID 93 (D): C 175.986 175.986 176.670 -0.684 RESID 93 (D): CA 55.425 55.425 55.861 -0.436 RESID 93 (D): CB 40.250 40.250 41.721 -1.471 RESID 93 (D): H 7.779 7.779 8.728 -0.949 RESID 94 (Y): N 117.028 117.028 118.849 -1.821 RESID 94 (Y): HA 4.685 4.685 4.949 -0.264 RESID 94 (Y): C 175.519 175.519 175.524 -0.005 RESID 94 (Y): CA 56.379 56.379 56.527 -0.148 RESID 94 (Y): CB 36.842 36.842 37.984 -1.142 RESID 94 (Y): H 6.693 6.693 7.670 -0.977 RESID 95 (A): N 121.950 121.950 123.737 -1.787 RESID 95 (A): HA 4.156 4.156 4.319 -0.163 RESID 95 (A): C 179.723 179.723 178.138 1.585 RESID 95 (A): CA 55.923 55.923 54.890 1.033 RESID 95 (A): CB 20.555 20.555 18.837 1.718 RESID 95 (A): H 6.962 6.962 8.466 -1.504 RESID 96 (E): N 115.884 115.884 115.053 0.831 RESID 96 (E): HA 4.306 4.306 4.606 -0.300 RESID 96 (E): C 174.684 174.684 175.924 -1.240 RESID 96 (E): CA 56.985 56.985 56.748 0.237 RESID 96 (E): CB 29.176 29.176 29.469 -0.293 RESID 96 (E): H 9.327 9.327 8.768 0.559 RESID 97 (Y): N 121.836 121.836 117.173 4.663 RESID 97 (Y): HA 5.409 5.409 4.770 0.639 RESID 97 (Y): C 179.953 179.953 174.512 5.441 RESID 97 (Y): CA 56.442 56.442 56.405 0.037 RESID 97 (Y): CB 41.292 41.292 39.157 2.135 RESID 97 (Y): H 8.175 8.175 7.990 0.185 RESID 98 (F): N 124.580 124.580 123.871 0.709 RESID 98 (F): HA 5.137 5.137 4.604 0.533 RESID 98 (F): C 174.742 174.742 176.022 -1.280 RESID 98 (F): CA 58.663 58.663 60.321 -1.658 RESID 98 (F): CB 38.655 38.655 40.126 -1.471 RESID 98 (F): H 7.889 7.889 7.836 0.053 RESID 99 (C): N 120.329 120.329 122.907 -2.578 RESID 99 (C): HA 3.652 3.652 3.713 -0.061 RESID 99 (C): C 175.087 175.087 175.453 -0.366 RESID 99 (C): CA 62.876 62.876 60.332 2.544 RESID 99 (C): CB 24.000 24.000 25.449 -1.449 RESID 99 (C): H 8.617 8.617 8.507 0.110 RESID 100 (D): N 116.705 116.705 121.739 -5.034 RESID 100 (D): HA 3.945 3.945 4.382 -0.437 RESID 100 (D): C 178.888 178.888 177.156 1.732 RESID 100 (D): CA 58.128 58.128 57.315 0.813 RESID 100 (D): CB 41.950 41.950 41.339 0.611 RESID 100 (D): H 7.104 7.104 7.866 -0.762 RESID 101 (A): N 118.631 118.631 120.779 -2.148 RESID 101 (A): HA 4.151 4.151 4.274 -0.123 RESID 101 (A): C 178.600 178.600 179.030 -0.430 RESID 101 (A): CA 54.397 54.397 54.264 0.133 RESID 101 (A): CB 18.810 18.810 18.737 0.073 RESID 101 (A): H 8.716 8.716 7.717 0.999 RESID 102 (L): N 115.083 115.083 119.234 -4.151 RESID 102 (L): HA 3.614 3.614 4.023 -0.409 RESID 102 (L): C 179.573 179.573 179.129 0.444 RESID 102 (L): CA 57.844 57.844 58.291 -0.447 RESID 102 (L): CB 42.714 42.714 41.481 1.233 RESID 102 (L): H 7.171 7.171 7.532 -0.361 RESID 103 (G): N 104.501 104.501 105.633 -1.132 RESID 103 (G): C 175.145 175.145 175.648 -0.503 RESID 103 (G): CA 46.708 46.708 47.597 -0.889 RESID 103 (G): H 7.365 7.365 8.153 -0.788 RESID 104 (T): N 118.860 118.860 118.955 -0.095 RESID 104 (T): HA 3.737 3.737 3.916 -0.179 RESID 104 (T): C 176.354 176.354 176.372 -0.018 RESID 104 (T): CA 65.799 65.799 67.207 -1.408 RESID 104 (T): CB 67.961 67.961 68.442 -0.481 RESID 104 (T): H 7.343 7.343 7.406 -0.063 RESID 105 (I): N 118.663 118.663 121.315 -2.652 RESID 105 (I): HA 3.504 3.504 3.436 0.068 RESID 105 (I): C 177.391 177.391 177.258 0.133 RESID 105 (I): CA 65.550 65.550 64.844 0.706 RESID 105 (I): CB 37.750 37.750 37.362 0.388 RESID 105 (I): H 7.589 7.589 7.438 0.151 RESID 106 (R): N 126.041 126.041 120.659 5.382 RESID 106 (R): HA 3.580 3.580 3.835 -0.255 RESID 106 (R): C 176.614 176.614 178.004 -1.390 RESID 106 (R): CA 60.267 60.267 60.248 0.019 RESID 106 (R): CB 27.316 27.316 29.989 -2.673 RESID 106 (R): H 7.307 7.307 7.917 -0.610 RESID 107 (D): N 117.480 117.480 118.553 -1.073 RESID 107 (D): HA 4.348 4.348 4.439 -0.091 RESID 107 (D): C 177.189 177.189 177.756 -0.567 RESID 107 (D): CA 56.500 56.500 56.779 -0.279 RESID 107 (D): CB 39.674 39.674 40.664 -0.990 RESID 107 (D): H 8.202 8.202 8.172 0.030 RESID 108 (I): N 117.715 117.715 118.138 -0.423 RESID 108 (I): HA 3.856 3.856 3.911 -0.055 RESID 108 (I): C 178.427 178.427 177.662 0.765 RESID 108 (I): CA 63.977 63.977 63.646 0.331 RESID 108 (I): CB 39.451 39.451 38.883 0.568 RESID 108 (I): H 7.107 7.107 7.286 -0.179 RESID 109 (I): N 111.534 111.534 117.023 -5.489 RESID 109 (I): HA 3.735 3.735 4.060 -0.325 RESID 109 (I): C 177.305 177.305 177.115 0.190 RESID 109 (I): CA 64.605 64.605 63.769 0.836 RESID 109 (I): CB 37.411 37.411 38.070 -0.659 RESID 109 (I): H 7.501 7.501 8.354 -0.853 RESID 110 (E): N 127.123 127.123 123.167 3.956 RESID 110 (E): HA 4.298 4.298 4.314 -0.016 RESID 110 (E): C 177.391 177.391 176.746 0.645 RESID 110 (E): CA 62.331 62.331 60.528 1.803 RESID 110 (E): CB 27.848 27.848 28.287 -0.439 RESID 110 (E): H 8.867 8.867 8.616 0.251 RESID 111 (P): HA 4.616 4.616 4.295 0.321 RESID 111 (P): C 177.417 177.417 177.740 -0.323 RESID 111 (P): CA 65.235 65.235 64.929 0.306 RESID 111 (P): CB 31.035 31.035 31.333 -0.298 RESID 112 (R): N 114.612 114.612 115.328 -0.716 RESID 112 (R): HA 4.568 4.568 4.513 0.055 RESID 112 (R): C 175.792 175.792 176.689 -0.897 RESID 112 (R): CA 55.741 55.741 54.805 0.936 RESID 112 (R): CB 30.504 30.504 29.689 0.815 RESID 112 (R): H 6.542 6.542 7.873 -1.331 RESID 113 (G): N 106.474 106.474 106.770 -0.296 RESID 113 (G): C 174.347 174.347 173.944 0.403 RESID 113 (G): CA 45.640 45.640 45.319 0.321 RESID 113 (G): H 7.845 7.845 7.991 -0.146 RESID 114 (A): N 122.280 122.280 123.439 -1.159 RESID 114 (A): HA 4.279 4.279 4.845 -0.566 RESID 114 (A): C 176.785 176.785 177.421 -0.636 RESID 114 (A): CA 53.391 53.391 52.453 0.938 RESID 114 (A): CB 19.612 19.612 19.545 0.067 RESID 114 (A): H 7.535 7.535 7.697 -0.162 RESID 115 (T): N 120.909 120.909 120.412 0.497 RESID 115 (T): HA 4.478 4.478 4.551 -0.073 RESID 115 (T): C 172.963 172.963 173.515 -0.552 RESID 115 (T): CA 62.825 62.825 62.914 -0.089 RESID 115 (T): CB 69.501 69.501 69.545 -0.044 RESID 115 (T): H 7.902 7.902 8.829 -0.927 RESID 116 (I): N 129.162 129.162 129.095 0.067 RESID 116 (I): HA 5.297 5.297 5.068 0.229 RESID 116 (I): C 177.056 177.056 175.420 1.636 RESID 116 (I): CA 60.523 60.523 60.459 0.064 RESID 116 (I): CB 38.300 38.300 39.390 -1.090 RESID 116 (I): H 8.784 8.784 8.837 -0.053 RESID 117 (V): N 122.981 122.981 123.442 -0.461 RESID 117 (V): HA 4.594 4.594 4.695 -0.101 RESID 117 (V): C 175.190 175.190 175.966 -0.776 RESID 117 (V): CA 58.929 58.929 59.383 -0.454 RESID 117 (V): CB 32.364 32.364 34.565 -2.201 RESID 117 (V): H 8.812 8.812 8.964 -0.152 RESID 118 (G): N 108.558 108.558 106.002 2.556 RESID 118 (G): C 175.792 175.792 174.273 1.519 RESID 118 (G): CA 47.746 47.746 45.530 2.216 RESID 118 (G): H 9.297 9.297 8.602 0.695 RESID 119 (H): N 118.402 118.402 118.657 -0.255 RESID 119 (H): HA 4.772 4.772 4.873 -0.101 RESID 119 (H): C 175.866 175.866 175.076 0.790 RESID 119 (H): CA 55.602 55.602 57.080 -1.478 RESID 119 (H): CB 28.856 28.856 30.250 -1.394 RESID 119 (H): H 8.901 8.901 7.976 0.925 RESID 120 (W): N 124.300 124.300 125.232 -0.932 RESID 120 (W): HA 6.293 6.293 5.403 0.890 RESID 120 (W): C 173.113 173.113 173.815 -0.702 RESID 120 (W): CA 53.504 53.504 53.952 -0.448 RESID 120 (W): CB 35.286 35.286 33.037 2.249 RESID 120 (W): H 8.455 8.455 9.554 -1.099 RESID 121 (P): HA 4.597 4.597 4.656 -0.059 RESID 121 (P): C 176.243 176.243 176.814 -0.571 RESID 121 (P): CA 63.450 63.450 62.662 0.788 RESID 121 (P): CB 32.097 32.097 32.530 -0.433 RESID 122 (T): N 110.568 110.568 111.134 -0.566 RESID 122 (T): HA 4.232 4.232 4.196 0.036 RESID 122 (T): C 176.424 176.424 175.516 0.908 RESID 122 (T): CA 62.079 62.079 63.449 -1.370 RESID 122 (T): CB 68.758 68.758 68.910 -0.152 RESID 122 (T): H 7.560 7.560 8.117 -0.557 RESID 123 (A): N 126.038 126.038 123.750 2.288 RESID 123 (A): HA 4.269 4.269 3.933 0.336 RESID 123 (A): C 178.862 178.862 177.429 1.433 RESID 123 (A): CA 53.882 53.882 52.556 1.326 RESID 123 (A): CB 18.284 18.284 17.064 1.220 RESID 123 (A): H 7.144 7.144 7.983 -0.839 RESID 124 (G): N 111.468 111.468 106.780 4.688 RESID 124 (G): C 173.775 173.775 174.615 -0.840 RESID 124 (G): CA 45.381 45.381 45.031 0.350 RESID 124 (G): H 9.058 9.058 8.112 0.946 RESID 125 (Y): N 119.088 119.088 120.240 -1.152 RESID 125 (Y): HA 4.942 4.942 4.241 0.701 RESID 125 (Y): C 175.581 175.581 175.900 -0.319 RESID 125 (Y): CA 56.762 56.762 59.699 -2.937 RESID 125 (Y): CB 40.550 40.550 38.760 1.790 RESID 125 (Y): H 8.008 8.008 8.193 -0.185 RESID 126 (H): N 121.799 121.799 127.502 -5.703 RESID 126 (H): HA 5.013 5.013 4.318 0.695 RESID 126 (H): C 171.969 171.969 174.222 -2.253 RESID 126 (H): CA 54.147 54.147 56.301 -2.154 RESID 126 (H): CB 28.387 28.387 30.635 -2.248 RESID 126 (H): H 9.512 9.512 8.775 0.737 RESID 127 (F): N 117.258 117.258 116.707 0.551 RESID 127 (F): HA 4.923 4.923 4.362 0.561 RESID 127 (F): C 172.722 172.722 176.478 -3.756 RESID 127 (F): CA 55.300 55.300 57.152 -1.852 RESID 127 (F): CB 39.754 39.754 40.532 -0.778 RESID 127 (F): H 7.397 7.397 7.178 0.219 RESID 128 (E): N 120.484 120.484 119.870 0.614 RESID 128 (E): HA 4.363 4.363 4.220 0.143 RESID 128 (E): C 176.033 176.033 176.345 -0.312 RESID 128 (E): CA 57.068 57.068 58.347 -1.279 RESID 128 (E): CB 31.832 31.832 30.335 1.497 RESID 128 (E): H 8.492 8.492 8.743 -0.251 RESID 129 (A): N 123.500 123.500 120.428 3.072 RESID 129 (A): HA 4.698 4.698 4.636 0.062 RESID 129 (A): C 174.016 174.016 175.008 -0.992 RESID 129 (A): CA 52.454 52.454 52.032 0.422 RESID 129 (A): CB 22.003 22.003 21.418 0.585 RESID 129 (A): H 9.155 9.155 8.392 0.763 RESID 130 (S): N 110.807 110.807 115.748 -4.941 RESID 130 (S): HA 4.942 4.942 5.098 -0.156 RESID 130 (S): C 176.665 176.665 174.106 2.559 RESID 130 (S): CA 57.471 57.471 57.101 0.370 RESID 130 (S): CB 67.205 67.205 65.175 2.030 RESID 130 (S): H 8.101 8.101 8.161 -0.060 RESID 131 (K): N 129.963 129.963 122.353 7.610 RESID 131 (K): HA 4.449 4.449 4.626 -0.177 RESID 131 (K): C 176.533 176.533 177.519 -0.986 RESID 131 (K): CA 56.900 56.900 55.838 1.062 RESID 131 (K): CB 32.629 32.629 33.377 -0.748 RESID 131 (K): H 9.690 9.690 8.805 0.885 RESID 132 (G): N 107.870 107.870 108.309 -0.439 RESID 132 (G): C 173.354 173.354 173.617 -0.263 RESID 132 (G): CA 45.646 45.646 45.270 0.376 RESID 132 (G): H 9.187 9.187 7.810 1.377 RESID 133 (L): N 119.088 119.088 121.135 -2.047 RESID 133 (L): HA 4.643 4.643 4.278 0.365 RESID 133 (L): C 177.748 177.748 177.124 0.624 RESID 133 (L): CA 55.476 55.476 55.735 -0.259 RESID 133 (L): CB 40.504 40.504 41.397 -0.893 RESID 133 (L): H 7.098 7.098 7.505 -0.407 RESID 134 (A): N 125.720 125.720 127.773 -2.053 RESID 134 (A): HA 4.237 4.237 4.408 -0.171 RESID 134 (A): C 176.695 176.695 177.155 -0.460 RESID 134 (A): CA 52.288 52.288 52.879 -0.591 RESID 134 (A): CB 19.612 19.612 20.392 -0.780 RESID 134 (A): H 9.154 9.154 9.037 0.117 RESID 135 (D): N 114.952 114.952 116.896 -1.944 RESID 135 (D): HA 4.529 4.529 4.846 -0.317 RESID 135 (D): C 175.130 175.130 175.796 -0.666 RESID 135 (D): CA 52.960 52.960 53.274 -0.314 RESID 135 (D): CB 40.528 40.528 43.609 -3.081 RESID 135 (D): H 8.299 8.299 7.733 0.566 RESID 136 (D): N 114.870 114.870 121.559 -6.689 RESID 136 (D): HA 4.335 4.335 4.255 0.080 RESID 136 (D): C 176.303 176.303 176.833 -0.530 RESID 136 (D): CA 57.844 57.844 57.078 0.766 RESID 136 (D): CB 40.864 40.864 40.900 -0.036 RESID 136 (D): H 8.433 8.433 8.769 -0.336 RESID 137 (D): N 113.709 113.709 117.168 -3.459 RESID 137 (D): HA 4.831 4.831 4.593 0.238 RESID 137 (D): C 176.514 176.514 175.108 1.406 RESID 137 (D): CA 53.317 53.317 54.006 -0.689 RESID 137 (D): CB 42.458 42.458 41.726 0.732 RESID 137 (D): H 8.232 8.232 8.243 -0.011 RESID 138 (H): N 117.829 117.829 117.920 -0.091 RESID 138 (H): HA 5.282 5.282 5.090 0.192 RESID 138 (H): C 175.130 175.130 174.297 0.833 RESID 138 (H): CA 56.599 56.599 55.154 1.445 RESID 138 (H): CB 32.000 32.000 32.739 -0.738 RESID 138 (H): H 7.764 7.764 7.721 0.043 RESID 139 (F): N 123.553 123.553 122.794 0.759 RESID 139 (F): HA 5.019 5.019 4.815 0.204 RESID 139 (F): C 177.477 177.477 177.188 0.289 RESID 139 (F): CA 58.559 58.559 59.539 -0.980 RESID 139 (F): CB 42.872 42.872 39.841 3.031 RESID 139 (F): H 9.955 9.955 9.724 0.231 RESID 140 (V): N 119.420 119.420 120.196 -0.776 RESID 140 (V): HA 3.678 3.678 4.407 -0.729 RESID 140 (V): C 173.023 173.023 175.299 -2.276 RESID 140 (V): CA 62.117 62.117 63.435 -1.318 RESID 140 (V): CB 32.536 32.536 32.293 0.243 RESID 140 (V): H 9.178 9.178 8.854 0.324 RESID 141 (G): N 105.680 105.680 103.648 2.032 RESID 141 (G): C 171.284 171.284 172.507 -1.223 RESID 141 (G): CA 44.721 44.721 44.155 0.566 RESID 141 (G): H 6.837 6.837 7.520 -0.683 RESID 142 (L): N 118.516 118.516 121.670 -3.154 RESID 142 (L): HA 3.047 3.047 3.598 -0.551 RESID 142 (L): C 173.725 173.725 174.631 -0.906 RESID 142 (L): CA 55.704 55.704 54.229 1.475 RESID 142 (L): CB 38.739 38.739 40.786 -2.047 RESID 142 (L): H 7.423 7.423 7.586 -0.163 RESID 143 (A): N 128.382 128.382 129.776 -1.394 RESID 143 (A): HA 4.474 4.474 4.478 -0.004 RESID 143 (A): C 175.685 175.685 178.473 -2.788 RESID 143 (A): CA 49.631 49.631 50.326 -0.695 RESID 143 (A): CB 19.847 19.847 20.194 -0.347 RESID 143 (A): H 5.414 5.414 8.029 -2.615 RESID 144 (I): N 126.754 126.754 122.753 4.001 RESID 144 (I): HA 4.315 4.315 3.681 0.634 RESID 144 (I): C 173.725 173.725 174.956 -1.231 RESID 144 (I): CA 56.721 56.721 63.572 -6.851 RESID 144 (I): CB 37.630 37.630 38.645 -1.015 RESID 144 (I): H 8.849 8.849 8.382 0.467 RESID 145 (D): N 125.518 125.518 114.907 10.611 RESID 145 (D): HA 5.796 5.796 4.736 1.060 RESID 145 (D): C 176.830 176.830 174.624 2.206 RESID 145 (D): CA 52.553 52.553 53.522 -0.969 RESID 145 (D): CB 43.502 43.502 43.032 0.470 RESID 145 (D): H 8.088 8.088 8.012 0.076 RESID 146 (E): N 125.475 125.475 119.160 6.315 RESID 146 (E): HA 4.663 4.663 4.629 0.034 RESID 146 (E): C 177.132 177.132 174.714 2.418 RESID 146 (E): CA 56.273 56.273 56.162 0.111 RESID 146 (E): CB 32.250 32.250 29.747 2.503 RESID 146 (E): H 8.390 8.390 8.678 -0.288 RESID 147 (D): N 120.137 120.137 118.587 1.550 RESID 147 (D): HA 4.567 4.567 4.699 -0.132 RESID 147 (D): C 178.126 178.126 176.467 1.659 RESID 147 (D): CA 58.001 58.001 52.731 5.269 RESID 147 (D): CB 43.250 43.250 43.036 0.214 RESID 147 (D): H 8.599 8.599 7.391 1.208 RESID 148 (R): N 115.655 115.655 120.138 -4.483 RESID 148 (R): HA 4.698 4.698 4.079 0.619 RESID 148 (R): C 177.704 177.704 176.268 1.436 RESID 148 (R): CA 52.960 52.960 58.678 -5.718 RESID 148 (R): CB 30.814 30.814 30.670 0.144 RESID 148 (R): H 9.762 9.762 8.421 1.341 RESID 149 (Q): N 116.313 116.313 115.097 1.216 RESID 149 (Q): HA 5.299 5.299 4.695 0.604 RESID 149 (Q): C 175.142 175.142 173.480 1.662 RESID 149 (Q): CA 53.401 53.401 52.713 0.688 RESID 149 (Q): CB 30.841 30.841 31.247 -0.406 RESID 149 (Q): H 7.622 7.622 8.322 -0.700 RESID 150 (P): HA 4.681 4.681 4.448 0.233 RESID 150 (P): C 179.483 179.483 175.580 3.903 RESID 150 (P): CA 65.326 65.326 63.603 1.723 RESID 150 (P): CB 30.652 30.652 32.205 -1.553 RESID 151 (E): N 122.981 122.981 123.415 -0.434 RESID 151 (E): HA 4.401 4.401 4.598 -0.197 RESID 151 (E): C 177.041 177.041 177.513 -0.472 RESID 151 (E): CA 58.398 58.398 57.048 1.350 RESID 151 (E): CB 27.582 27.582 31.519 -3.937 RESID 151 (E): H 10.520 10.520 9.478 1.042 RESID 152 (L): N 120.119 120.119 119.183 0.936 RESID 152 (L): HA 4.691 4.691 4.722 -0.031 RESID 152 (L): C 177.222 177.222 178.088 -0.866 RESID 152 (L): CA 54.309 54.309 54.592 -0.283 RESID 152 (L): CB 41.935 41.935 43.007 -1.072 RESID 152 (L): H 7.589 7.589 9.119 -1.530 RESID 153 (T): N 119.637 119.637 117.428 2.209 RESID 153 (T): HA 3.592 3.592 3.904 -0.312 RESID 153 (T): C 174.178 174.178 175.897 -1.719 RESID 153 (T): CA 67.960 67.960 67.237 0.723 RESID 153 (T): CB 69.023 69.023 68.770 0.253 RESID 153 (T): H 7.469 7.469 7.739 -0.270 RESID 154 (A): N 123.665 123.665 121.177 2.488 RESID 154 (A): HA 3.888 3.888 4.130 -0.242 RESID 154 (A): C 180.417 180.417 179.723 0.694 RESID 154 (A): CA 56.538 56.538 54.468 2.070 RESID 154 (A): CB 17.222 17.222 18.392 -1.170 RESID 154 (A): H 9.077 9.077 8.399 0.678 RESID 155 (E): N 119.661 119.661 118.990 0.671 RESID 155 (E): HA 4.252 4.252 4.139 0.113 RESID 155 (E): C 178.518 178.518 179.219 -0.701 RESID 155 (E): CA 58.818 58.818 59.072 -0.254 RESID 155 (E): CB 29.707 29.707 29.584 0.123 RESID 155 (E): H 8.647 8.647 7.922 0.725 RESID 156 (R): N 120.739 120.739 119.852 0.887 RESID 156 (R): HA 4.218 4.218 4.267 -0.049 RESID 156 (R): C 177.252 177.252 178.939 -1.687 RESID 156 (R): CA 60.469 60.469 59.507 0.963 RESID 156 (R): CB 31.023 31.023 30.455 0.568 RESID 156 (R): H 8.129 8.129 8.172 -0.043 RESID 157 (V): N 117.372 117.372 116.462 0.910 RESID 157 (V): HA 3.319 3.319 3.712 -0.393 RESID 157 (V): C 177.192 177.192 177.685 -0.493 RESID 157 (V): CA 67.400 67.400 66.652 0.748 RESID 157 (V): CB 31.832 31.832 31.107 0.725 RESID 157 (V): H 8.578 8.578 8.416 0.162 RESID 158 (E): N 118.631 118.631 121.466 -2.835 RESID 158 (E): HA 4.197 4.197 3.976 0.221 RESID 158 (E): C 179.995 179.995 179.079 0.916 RESID 158 (E): CA 59.738 59.738 59.988 -0.250 RESID 158 (E): CB 29.177 29.177 29.142 0.035 RESID 158 (E): H 8.046 8.046 7.790 0.256 RESID 159 (K): N 118.860 118.860 119.528 -0.668 RESID 159 (K): HA 4.186 4.186 4.146 0.040 RESID 159 (K): C 179.844 179.844 179.547 0.297 RESID 159 (K): CA 59.995 59.995 59.368 0.627 RESID 159 (K): CB 33.692 33.692 32.660 1.032 RESID 159 (K): H 8.522 8.522 8.241 0.281 RESID 160 (W): N 125.100 125.100 121.361 3.739 RESID 160 (W): HA 4.370 4.370 4.568 -0.198 RESID 160 (W): C 178.006 178.006 177.741 0.265 RESID 160 (W): CA 62.814 62.814 61.416 1.397 RESID 160 (W): CB 28.792 28.792 29.387 -0.595 RESID 160 (W): H 9.076 9.076 8.429 0.647 RESID 161 (V): N 118.402 118.402 119.602 -1.200 RESID 161 (V): HA 3.370 3.370 3.143 0.227 RESID 161 (V): C 179.392 179.392 178.177 1.215 RESID 161 (V): CA 67.004 67.004 66.512 0.492 RESID 161 (V): CB 30.350 30.350 31.335 -0.986 RESID 161 (V): H 9.024 9.024 8.328 0.696 RESID 162 (K): N 123.209 123.209 119.380 3.829 RESID 162 (K): HA 4.002 4.002 3.920 0.082 RESID 162 (K): C 178.759 178.759 178.900 -0.141 RESID 162 (K): CA 60.372 60.372 59.817 0.555 RESID 162 (K): CB 32.364 32.364 32.005 0.359 RESID 162 (K): H 7.820 7.820 8.076 -0.256 RESID 163 (Q): N 121.722 121.722 117.890 3.832 RESID 163 (Q): HA 4.190 4.190 4.000 0.190 RESID 163 (Q): C 179.935 179.935 178.456 1.479 RESID 163 (Q): CA 59.726 59.726 58.621 1.105 RESID 163 (Q): CB 29.022 29.022 28.967 0.055 RESID 163 (Q): H 8.126 8.126 7.558 0.568 RESID 164 (I): N 114.390 114.390 117.200 -2.810 RESID 164 (I): HA 3.990 3.990 3.606 0.384 RESID 164 (I): C 178.156 178.156 177.649 0.507 RESID 164 (I): CA 65.176 65.176 64.164 1.012 RESID 164 (I): CB 37.678 37.678 37.259 0.419 RESID 164 (I): H 9.110 9.110 7.318 1.792 RESID 165 (S): N 119.660 119.660 117.395 2.265 RESID 165 (S): HA 3.976 3.976 4.009 -0.033 RESID 165 (S): C 176.438 176.438 176.649 -0.211 RESID 165 (S): CA 63.180 63.180 62.893 0.287 RESID 165 (S): CB 62.383 62.383 62.392 -0.009 RESID 165 (S): H 8.278 8.278 8.539 -0.261 RESID 166 (E): N 122.290 122.290 121.073 1.217 RESID 166 (E): HA 4.210 4.210 4.149 0.061 RESID 166 (E): C 179.965 179.965 179.449 0.516 RESID 166 (E): CA 59.195 59.195 59.196 -0.001 RESID 166 (E): CB 29.244 29.244 29.593 -0.349 RESID 166 (E): H 7.345 7.345 7.711 -0.366 RESID 167 (E): N 120.787 120.787 119.626 1.161 RESID 167 (E): HA 3.939 3.939 4.012 -0.073 RESID 167 (E): C 178.518 178.518 178.286 0.232 RESID 167 (E): CA 60.000 60.000 58.581 1.419 RESID 167 (E): CB 30.800 30.800 29.566 1.234 RESID 167 (E): H 8.413 8.413 7.664 0.749 RESID 168 (L): N 115.420 115.420 116.545 -1.125 RESID 168 (L): HA 4.137 4.137 4.177 -0.040 RESID 168 (L): C 175.896 175.896 175.971 -0.075 RESID 168 (L): CA 54.780 54.780 54.566 0.214 RESID 168 (L): CB 43.300 43.300 41.773 1.528 RESID 168 (L): H 8.553 8.553 7.847 0.706 RESID 169 (H): N 113.347 113.347 113.179 0.168 RESID 169 (H): HA 4.351 4.351 4.294 0.057 RESID 169 (H): C 175.835 175.835 175.454 0.381 RESID 169 (H): CA 56.273 56.273 56.940 -0.667 RESID 169 (H): CB 25.722 25.722 26.769 -1.047 RESID 169 (H): H 7.550 7.550 7.507 0.043 RESID 170 (L): N 117.250 117.250 118.057 -0.807 RESID 170 (L): HA 4.003 4.003 4.174 -0.171 RESID 170 (L): C 178.096 178.096 177.886 0.210 RESID 170 (L): CA 57.968 57.968 56.934 1.034 RESID 170 (L): CB 41.858 41.858 42.160 -0.302 RESID 170 (L): H 8.069 8.069 8.256 -0.187 RESID 171 (D): N 117.300 117.300 120.573 -3.273 RESID 171 (D): HA 4.335 4.335 4.283 0.052 RESID 171 (D): C 177.915 177.915 178.190 -0.275 RESID 171 (D): CA 56.690 56.690 58.116 -1.426 RESID 171 (D): CB 40.060 40.060 40.744 -0.684 RESID 171 (D): H 8.732 8.732 8.372 0.360 RESID 172 (E): N 119.203 119.203 117.100 2.103 RESID 172 (E): HA 4.227 4.227 4.187 0.040 RESID 172 (E): C 178.277 178.277 177.458 0.819 RESID 172 (E): CA 58.132 58.132 58.689 -0.557 RESID 172 (E): CB 30.000 30.000 29.291 0.709 RESID 172 (E): H 7.804 7.804 8.688 -0.884 RESID 173 (I): N 119.519 119.519 117.953 1.566 RESID 173 (I): HA 4.053 4.053 4.096 -0.043 RESID 173 (I): C 178.006 178.006 178.171 -0.165 RESID 173 (I): CA 63.600 63.600 63.089 0.511 RESID 173 (I): CB 39.000 39.000 39.181 -0.181 RESID 173 (I): H 7.787 7.787 7.610 0.177 RESID 174 (L): N 121.260 121.260 118.888 2.372 RESID 174 (L): HA 4.286 4.286 4.221 0.065 RESID 174 (L): C 177.704 177.704 177.805 -0.101 RESID 174 (L): CA 56.273 56.273 57.632 -1.359 RESID 174 (L): CB 42.459 42.459 42.231 0.228 RESID 174 (L): H 8.241 8.241 8.421 -0.180 RESID 175 (N): N 118.280 118.280 117.398 0.882 RESID 175 (N): HA 4.829 4.829 4.817 0.012 RESID 175 (N): C 173.846 173.846 175.362 -1.516 RESID 175 (N): CA 53.222 53.222 51.697 1.525 RESID 175 (N): CB 39.271 39.271 39.283 -0.012 RESID 175 (N): H 7.883 7.883 8.032 -0.149 N HA C CA CB H RESID 3 (I): 1.185 0.088 0.038 1.088 0.697 0.283 RESID 4 (T): -2.174 0.165 -0.902 0.744 -0.428 0.092 RESID 5 (G): 3.073 ----- -1.606 0.353 ----- -0.285 RESID 6 (I): -0.611 0.629 0.651 -1.471 -0.449 -0.277 RESID 7 (F): 0.241 0.077 -0.476 -0.490 0.459 0.212 RESID 8 (F): -0.747 0.796 -2.997 -0.401 1.347 -0.328 RESID 9 (G): 0.058 ----- -0.164 0.721 ----- -0.041 RESID 10 (S): 1.830 0.370 0.912 0.438 -0.333 0.549 RESID 11 (D): -15.698 0.443 1.927 0.473 -1.014 2.586 RESID 12 (T): -1.039 0.335 -0.725 -2.294 -0.812 1.221 RESID 13 (G): 1.103 ----- 2.308 1.033 ----- -0.108 RESID 14 (N): 10.604 -0.041 1.692 2.210 -2.413 3.002 RESID 15 (T): 5.973 0.333 1.135 1.305 -0.604 2.852 RESID 16 (E): -0.402 -0.489 -1.310 0.024 -0.060 -1.585 RESID 17 (N): 0.101 -0.143 1.000 0.808 -0.656 -0.026 RESID 18 (I): -1.090 0.121 0.006 -0.512 -1.820 0.878 RESID 19 (A): 0.618 -0.101 -0.686 0.162 0.932 0.313 RESID 20 (K): -2.081 -0.149 0.500 0.555 -0.217 -0.231 RESID 21 (M): 4.498 -0.017 1.147 -0.141 1.717 0.268 RESID 22 (I): 1.437 -0.490 -0.656 0.210 0.132 0.106 RESID 23 (Q): -0.348 -0.379 -1.066 0.269 -0.736 -0.474 RESID 24 (K): -0.674 -0.051 -0.939 0.589 0.302 0.004 RESID 25 (Q): 0.068 -0.051 0.016 -0.137 -0.001 -0.206 RESID 26 (L): 0.790 -0.162 -0.589 0.696 0.426 -0.068 RESID 27 (G): 1.909 ----- 0.795 -0.405 ----- 0.071 RESID 28 (K): 2.472 -0.014 -0.845 1.271 -0.122 0.206 RESID 29 (D): 0.386 0.015 -1.145 -1.063 -0.973 0.521 RESID 30 (V): 1.839 0.020 -0.090 0.209 -0.065 0.045 RESID 31 (A): 3.654 0.365 0.370 -0.151 1.020 -0.107 RESID 32 (D): 1.012 -0.122 0.605 0.283 -1.240 -0.343 RESID 33 (V): -2.400 -0.274 -1.217 0.257 -0.384 0.086 RESID 34 (H): 0.562 -0.240 -0.889 -0.769 -0.638 -0.365 RESID 35 (D): 4.656 -1.644 3.002 -0.383 -1.766 -0.029 RESID 36 (I): -20.176 0.004 -1.838 -3.342 2.016 0.731 RESID 37 (A): -0.741 0.089 -0.259 -1.290 0.688 -0.352 RESID 38 (K): -1.531 0.197 -0.217 -1.406 0.897 -0.372 RESID 39 (S): -1.757 0.431 -2.848 -0.021 1.276 -0.612 RESID 40 (S): 2.692 0.073 -0.733 -0.931 2.425 1.158 RESID 41 (K): 1.107 -0.249 -0.324 1.465 1.044 0.296 RESID 42 (E): 0.744 -0.239 1.771 2.506 -0.816 0.545 RESID 43 (D): -1.640 0.017 0.067 1.164 -0.017 -0.069 RESID 44 (L): 0.498 -0.386 -0.256 2.459 0.424 -1.052 RESID 45 (E): -5.067 -0.393 -1.039 -0.169 1.180 -0.692 RESID 46 (A): -2.656 0.021 -0.895 -0.090 0.329 -0.475 RESID 47 (Y): -0.069 0.130 0.115 -1.017 1.333 -0.168 RESID 48 (D): 0.922 -0.037 -0.548 0.531 -1.187 1.089 RESID 49 (I): 0.499 0.116 0.302 1.948 1.331 -0.971 RESID 50 (L): 2.008 0.387 -0.533 -0.940 2.249 0.155 RESID 51 (L): -1.181 0.655 0.487 -0.820 -0.267 0.038 RESID 52 (L): -2.182 0.203 -2.385 -0.467 -1.795 -0.071 RESID 53 (G): -1.638 ----- 2.925 -0.171 ----- 0.109 RESID 54 (I): 1.253 1.163 ----- -0.684 1.049 0.760 RESID 55 (P): ----- 0.327 -1.527 -0.167 -0.032 ----- RESID 56 (T): -4.879 -0.306 -2.082 -0.979 -0.694 -1.550 RESID 57 (W): 3.967 -1.841 -2.737 -0.781 2.687 0.054 RESID 58 (Y): -2.101 0.542 -1.267 -1.222 -0.543 -2.318 RESID 59 (Y): -6.307 -0.919 1.164 2.101 -5.165 -0.168 RESID 60 (G): -3.998 ----- 0.003 0.572 ----- 0.508 RESID 61 (E): 2.492 -0.420 0.324 1.191 -3.637 0.214 RESID 62 (A): -0.416 -0.324 -1.010 -0.111 1.205 0.106 RESID 63 (Q): 2.796 -0.530 -0.696 2.139 ----- -2.291 RESID 64 (C): 3.834 0.074 -1.552 -1.677 -0.075 -0.081 RESID 65 (D): 0.752 -0.003 0.649 0.246 0.799 -1.493 RESID 66 (W): 2.131 0.052 -0.764 1.791 0.434 -0.226 RESID 67 (D): 0.375 -0.113 1.917 0.394 1.697 0.132 RESID 68 (D): -2.319 -0.084 -0.107 0.238 -0.343 0.054 RESID 69 (F): 2.604 -0.017 0.902 -0.293 1.328 0.230 RESID 70 (F): 2.274 0.779 -0.232 -2.248 -0.671 -0.116 RESID 71 (P): ----- -0.118 1.811 1.273 -0.226 ----- RESID 72 (T): 0.182 -0.162 0.191 0.037 -0.966 -0.087 RESID 73 (L): 1.948 -0.018 0.580 0.273 1.767 0.073 RESID 74 (E): -2.770 -0.396 -0.401 -0.354 0.577 0.231 RESID 75 (E): -2.137 0.103 -0.106 -1.126 -0.005 -0.088 RESID 76 (I): 2.451 0.143 0.215 -0.676 0.674 0.244 RESID 77 (D): 2.040 0.318 1.821 -0.230 -1.628 0.683 RESID 78 (F): 2.916 -0.532 -0.017 2.687 0.280 0.064 RESID 79 (N): 0.682 0.001 0.162 1.163 0.550 0.205 RESID 80 (G): 0.526 ----- -0.245 0.143 ----- 0.241 RESID 81 (K): -1.537 0.619 0.549 -0.658 -0.104 0.390 RESID 82 (L): 3.560 0.223 -0.560 -0.405 0.590 -0.199 RESID 83 (V): -0.143 0.526 -0.691 -0.826 0.436 -0.187 RESID 84 (A): 1.442 -0.251 -0.345 0.463 0.933 0.021 RESID 85 (L): 3.839 0.037 -1.512 -0.158 0.785 2.236 RESID 86 (F): -2.426 -0.087 -0.260 -0.726 0.980 0.104 RESID 87 (G): -0.972 ----- -1.188 0.314 ----- -0.301 RESID 88 (C): -4.513 1.237 1.489 -1.360 1.226 -2.498 RESID 89 (G): -1.115 ----- 1.008 1.758 ----- 0.032 RESID 90 (D): 3.100 0.851 0.372 -0.575 1.778 0.321 RESID 91 (Q): -2.603 -0.261 -2.362 -0.152 0.506 1.298 RESID 92 (E): -0.418 0.721 -1.129 -0.428 0.738 0.017 RESID 93 (D): 0.466 -0.147 -0.684 -0.436 -1.471 -0.949 RESID 94 (Y): -1.821 -0.264 -0.005 -0.148 -1.142 -0.977 RESID 95 (A): -1.787 -0.163 1.585 1.033 1.718 -1.504 RESID 96 (E): 0.831 -0.300 -1.240 0.237 -0.293 0.559 RESID 97 (Y): 4.663 0.639 5.441 0.037 2.135 0.185 RESID 98 (F): 0.709 0.533 -1.280 -1.658 -1.471 0.053 RESID 99 (C): -2.578 -0.061 -0.366 2.544 -1.449 0.110 RESID 100 (D): -5.034 -0.437 1.732 0.813 0.611 -0.762 RESID 101 (A): -2.148 -0.123 -0.430 0.133 0.073 0.999 RESID 102 (L): -4.151 -0.409 0.444 -0.447 1.233 -0.361 RESID 103 (G): -1.132 ----- -0.503 -0.889 ----- -0.788 RESID 104 (T): -0.095 -0.179 -0.018 -1.408 -0.481 -0.063 RESID 105 (I): -2.652 0.068 0.133 0.706 0.388 0.151 RESID 106 (R): 5.382 -0.255 -1.390 0.019 -2.673 -0.610 RESID 107 (D): -1.073 -0.091 -0.567 -0.279 -0.990 0.030 RESID 108 (I): -0.423 -0.055 0.765 0.331 0.568 -0.179 RESID 109 (I): -5.489 -0.325 0.190 0.836 -0.659 -0.853 RESID 110 (E): 3.956 -0.016 0.645 1.803 -0.439 0.251 RESID 111 (P): ----- 0.321 -0.323 0.306 -0.298 ----- RESID 112 (R): -0.716 0.055 -0.897 0.936 0.815 -1.331 RESID 113 (G): -0.296 ----- 0.403 0.321 ----- -0.146 RESID 114 (A): -1.159 -0.566 -0.636 0.938 0.067 -0.162 RESID 115 (T): 0.497 -0.073 -0.552 -0.089 -0.044 -0.927 RESID 116 (I): 0.067 0.229 1.636 0.064 -1.090 -0.053 RESID 117 (V): -0.461 -0.101 -0.776 -0.454 -2.201 -0.152 RESID 118 (G): 2.556 ----- 1.519 2.216 ----- 0.695 RESID 119 (H): -0.255 -0.101 0.790 -1.478 -1.394 0.925 RESID 120 (W): -0.932 0.890 -0.702 -0.448 2.249 -1.099 RESID 121 (P): ----- -0.059 -0.571 0.788 -0.433 ----- RESID 122 (T): -0.566 0.036 0.908 -1.370 -0.152 -0.557 RESID 123 (A): 2.288 0.336 1.433 1.326 1.220 -0.839 RESID 124 (G): 4.688 ----- -0.840 0.350 ----- 0.946 RESID 125 (Y): -1.152 0.701 -0.319 -2.937 1.790 -0.185 RESID 126 (H): -5.703 0.695 -2.253 -2.154 -2.248 0.737 RESID 127 (F): 0.551 0.561 -3.756 -1.852 -0.778 0.219 RESID 128 (E): 0.614 0.143 -0.312 -1.279 1.497 -0.251 RESID 129 (A): 3.072 0.062 -0.992 0.422 0.585 0.763 RESID 130 (S): -4.941 -0.156 2.559 0.370 2.030 -0.060 RESID 131 (K): 7.610 -0.177 -0.986 1.062 -0.748 0.885 RESID 132 (G): -0.439 ----- -0.263 0.376 ----- 1.377 RESID 133 (L): -2.047 0.365 0.624 -0.259 -0.893 -0.407 RESID 134 (A): -2.053 -0.171 -0.460 -0.591 -0.780 0.117 RESID 135 (D): -1.944 -0.317 -0.666 -0.314 -3.081 0.566 RESID 136 (D): -6.689 0.080 -0.530 0.766 -0.036 -0.336 RESID 137 (D): -3.459 0.238 1.406 -0.689 0.732 -0.011 RESID 138 (H): -0.091 0.192 0.833 1.445 -0.738 0.043 RESID 139 (F): 0.759 0.204 0.289 -0.980 3.031 0.231 RESID 140 (V): -0.776 -0.729 -2.276 -1.318 0.243 0.324 RESID 141 (G): 2.032 ----- -1.223 0.566 ----- -0.683 RESID 142 (L): -3.154 -0.551 -0.906 1.475 -2.047 -0.163 RESID 143 (A): -1.394 -0.004 -2.788 -0.695 -0.347 -2.615 RESID 144 (I): 4.001 0.634 -1.231 -6.851 -1.015 0.467 RESID 145 (D): 10.611 1.060 2.206 -0.969 0.470 0.076 RESID 146 (E): 6.315 0.034 2.418 0.111 2.503 -0.288 RESID 147 (D): 1.550 -0.132 1.659 5.269 0.214 1.208 RESID 148 (R): -4.483 0.619 1.436 -5.718 0.144 1.341 RESID 149 (Q): 1.216 0.604 1.662 0.688 -0.406 -0.700 RESID 150 (P): ----- 0.233 3.903 1.723 -1.553 ----- RESID 151 (E): -0.434 -0.197 -0.472 1.350 -3.937 1.042 RESID 152 (L): 0.936 -0.031 -0.866 -0.283 -1.072 -1.530 RESID 153 (T): 2.209 -0.312 -1.719 0.723 0.253 -0.270 RESID 154 (A): 2.488 -0.242 0.694 2.070 -1.170 0.678 RESID 155 (E): 0.671 0.113 -0.701 -0.254 0.123 0.725 RESID 156 (R): 0.887 -0.049 -1.687 0.963 0.568 -0.043 RESID 157 (V): 0.910 -0.393 -0.493 0.748 0.725 0.162 RESID 158 (E): -2.835 0.221 0.916 -0.250 0.035 0.256 RESID 159 (K): -0.668 0.040 0.297 0.627 1.032 0.281 RESID 160 (W): 3.739 -0.198 0.265 1.397 -0.595 0.647 RESID 161 (V): -1.200 0.227 1.215 0.492 -0.986 0.696 RESID 162 (K): 3.829 0.082 -0.141 0.555 0.359 -0.256 RESID 163 (Q): 3.832 0.190 1.479 1.105 0.055 0.568 RESID 164 (I): -2.810 0.384 0.507 1.012 0.419 1.792 RESID 165 (S): 2.265 -0.033 -0.211 0.287 -0.009 -0.261 RESID 166 (E): 1.217 0.061 0.516 -0.001 -0.349 -0.366 RESID 167 (E): 1.161 -0.073 0.232 1.419 1.234 0.749 RESID 168 (L): -1.125 -0.040 -0.075 0.214 1.528 0.706 RESID 169 (H): 0.168 0.057 0.381 -0.667 -1.047 0.043 RESID 170 (L): -0.807 -0.171 0.210 1.034 -0.302 -0.187 RESID 171 (D): -3.273 0.052 -0.275 -1.426 -0.684 0.360 RESID 172 (E): 2.103 0.040 0.819 -0.557 0.709 -0.884 RESID 173 (I): 1.566 -0.043 -0.165 0.511 -0.181 0.177 RESID 174 (L): 2.372 0.065 -0.101 -1.359 0.228 -0.180 RESID 175 (N): 0.882 0.012 -1.516 1.525 -0.012 -0.149 DATA CS_STAT_INFO N RMS: 3.414 ppm Count: 168 Average Difference: -0.051 +/- 3.424 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 189 Average Difference: -0.053 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 1.309 ppm Count: 173 Average Difference: 0.071 +/- 1.310 ppm DATA CS_STAT_INFO CA RMS: 1.335 ppm Count: 174 Average Difference: -0.077 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 158 Average Difference: 0.006 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.811 ppm Count: 168 Average Difference: -0.028 +/- 0.813 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.536 -0.284 RESID 2 (A): C 174.479 174.479 177.516 -3.037 RESID 2 (A): CA 53.468 53.468 52.742 0.726 RESID 2 (A): CB 19.167 19.167 19.540 -0.373 RESID 3 (I): N 116.571 116.571 115.089 1.482 RESID 3 (I): HA 4.545 4.545 4.596 -0.051 RESID 3 (I): C 175.806 175.806 175.427 0.379 RESID 3 (I): CA 63.195 63.195 61.354 1.841 RESID 3 (I): CB 39.410 39.410 39.170 0.240 RESID 3 (I): H 8.456 8.456 8.547 -0.091 RESID 4 (T): N 115.734 115.734 118.425 -2.691 RESID 4 (T): HA 5.124 5.124 5.003 0.121 RESID 4 (T): C 172.410 172.410 173.463 -1.053 RESID 4 (T): CA 61.724 61.724 61.428 0.296 RESID 4 (T): CB 70.059 70.059 70.896 -0.837 RESID 4 (T): H 8.244 8.244 8.010 0.234 RESID 5 (G): N 116.016 116.016 112.302 3.714 RESID 5 (G): C 171.077 171.077 172.228 -1.151 RESID 5 (G): CA 43.509 43.509 43.011 0.498 RESID 5 (G): H 8.554 8.554 8.400 0.154 RESID 6 (I): N 126.504 126.504 126.553 -0.049 RESID 6 (I): HA 5.451 5.451 4.909 0.542 RESID 6 (I): C 175.245 175.245 174.894 0.351 RESID 6 (I): CA 59.918 59.918 60.726 -0.808 RESID 6 (I): CB 38.208 38.208 38.187 0.021 RESID 6 (I): H 8.719 8.719 9.071 -0.352 RESID 7 (F): N 127.559 127.559 126.864 0.695 RESID 7 (F): HA 5.613 5.613 5.895 -0.282 RESID 7 (F): C 174.634 174.634 175.634 -1.000 RESID 7 (F): CA 55.663 55.663 54.215 1.448 RESID 7 (F): CB 41.688 41.688 39.966 1.722 RESID 7 (F): H 9.609 9.609 9.075 0.534 RESID 8 (F): N 120.006 120.006 119.830 0.176 RESID 8 (F): HA 6.224 6.224 5.857 0.367 RESID 8 (F): C 171.212 171.212 173.804 -2.592 RESID 8 (F): CA 54.679 54.679 55.303 -0.625 RESID 8 (F): CB 43.521 43.521 43.081 0.440 RESID 8 (F): H 8.545 8.545 8.922 -0.377 RESID 9 (G): N 109.650 109.650 106.237 3.413 RESID 9 (G): C 172.512 172.512 172.747 -0.235 RESID 9 (G): CA 44.318 44.318 44.151 0.168 RESID 9 (G): H 7.701 7.701 8.919 -1.218 RESID 10 (S): N 115.953 115.953 118.991 -3.038 RESID 10 (S): HA 5.001 5.001 5.167 -0.166 RESID 10 (S): C 173.439 173.439 173.232 0.207 RESID 10 (S): CA 58.308 58.308 57.407 0.901 RESID 10 (S): CB 66.423 66.423 67.263 -0.840 RESID 10 (S): H 8.634 8.634 8.467 0.167 RESID 11 (D): N 104.000 104.000 120.111 -16.111 RESID 11 (D): HA 4.974 4.974 4.577 0.397 RESID 11 (D): C 179.108 179.108 177.341 1.767 RESID 11 (D): CA 55.549 55.549 55.550 -0.001 RESID 11 (D): CB 40.100 40.100 41.453 -1.353 RESID 11 (D): H 11.201 11.201 8.946 2.255 RESID 12 (T): N 112.000 112.000 113.547 -1.547 RESID 12 (T): HA 4.804 4.804 4.404 0.400 RESID 12 (T): C 175.080 175.080 176.284 -1.204 RESID 12 (T): CA 60.237 60.237 62.931 -2.694 RESID 12 (T): CB 68.567 68.567 69.089 -0.522 RESID 12 (T): H 9.311 9.311 8.311 1.000 RESID 13 (G): N 112.221 112.221 110.909 1.312 RESID 13 (G): C 176.690 176.690 174.755 1.935 RESID 13 (G): CA 46.300 46.300 44.874 1.426 RESID 13 (G): H 8.000 8.000 8.570 -0.570 RESID 14 (N): N 128.520 128.520 118.917 9.603 RESID 14 (N): HA 4.626 4.626 4.516 0.110 RESID 14 (N): C 178.888 178.888 176.461 2.427 RESID 14 (N): CA 57.064 57.064 55.863 1.201 RESID 14 (N): CB 36.834 36.834 38.432 -1.598 RESID 14 (N): H 11.112 11.112 8.585 2.527 RESID 15 (T): N 122.550 122.550 113.914 8.636 RESID 15 (T): HA 4.369 4.369 4.079 0.290 RESID 15 (T): C 176.786 176.786 176.471 0.315 RESID 15 (T): CA 67.325 67.325 65.915 1.410 RESID 15 (T): CB 67.961 67.961 68.370 -0.409 RESID 15 (T): H 11.327 11.327 8.199 3.128 RESID 16 (E): N 120.578 120.578 121.437 -0.859 RESID 16 (E): HA 2.287 2.287 2.870 -0.583 RESID 16 (E): C 176.642 176.642 178.018 -1.376 RESID 16 (E): CA 59.069 59.069 59.214 -0.145 RESID 16 (E): CB 28.377 28.377 29.094 -0.717 RESID 16 (E): H 6.590 6.590 7.925 -1.335 RESID 17 (N): N 118.000 118.000 118.349 -0.349 RESID 17 (N): HA 4.310 4.310 4.426 -0.116 RESID 17 (N): C 178.255 178.255 177.815 0.440 RESID 17 (N): CA 56.301 56.301 56.168 0.133 RESID 17 (N): CB 37.638 37.638 38.293 -0.655 RESID 17 (N): H 7.705 7.705 7.454 0.251 RESID 18 (I): N 119.430 119.430 120.380 -0.950 RESID 18 (I): HA 3.652 3.652 3.659 -0.007 RESID 18 (I): C 177.564 177.564 177.553 0.011 RESID 18 (I): CA 62.500 62.500 62.575 -0.076 RESID 18 (I): CB 34.551 34.551 35.998 -1.447 RESID 18 (I): H 8.141 8.141 7.873 0.268 RESID 19 (A): N 123.208 123.208 122.543 0.665 RESID 19 (A): HA 3.669 3.669 3.837 -0.168 RESID 19 (A): C 178.888 178.888 179.644 -0.756 RESID 19 (A): CA 55.655 55.655 55.498 0.157 RESID 19 (A): CB 18.815 18.815 18.115 0.700 RESID 19 (A): H 8.304 8.304 8.467 -0.163 RESID 20 (K): N 116.460 116.460 118.669 -2.209 RESID 20 (K): HA 3.816 3.816 3.961 -0.145 RESID 20 (K): C 179.666 179.666 179.111 0.555 RESID 20 (K): CA 59.822 59.822 59.525 0.297 RESID 20 (K): CB 32.098 32.098 32.310 -0.212 RESID 20 (K): H 7.722 7.722 8.124 -0.402 RESID 21 (M): N 123.880 123.880 118.806 5.074 RESID 21 (M): HA 3.946 3.946 4.027 -0.081 RESID 21 (M): C 179.435 179.435 178.395 1.040 RESID 21 (M): CA 59.662 59.662 59.532 0.130 RESID 21 (M): CB 34.262 34.262 32.506 1.756 RESID 21 (M): H 8.336 8.336 8.041 0.295 RESID 22 (I): N 122.065 122.065 120.117 1.948 RESID 22 (I): HA 3.245 3.245 3.497 -0.252 RESID 22 (I): C 177.592 177.592 177.659 -0.067 RESID 22 (I): CA 65.724 65.724 65.907 -0.183 RESID 22 (I): CB 37.677 37.677 37.403 0.274 RESID 22 (I): H 8.500 8.500 8.331 0.169 RESID 23 (Q): N 119.264 119.264 119.740 -0.476 RESID 23 (Q): HA 3.444 3.444 3.884 -0.440 RESID 23 (Q): C 177.017 177.017 178.333 -1.316 RESID 23 (Q): CA 59.691 59.691 59.466 0.225 RESID 23 (Q): CB 27.848 27.848 28.558 -0.710 RESID 23 (Q): H 7.985 7.985 8.308 -0.323 RESID 24 (K): N 118.970 118.970 118.706 0.264 RESID 24 (K): HA 3.920 3.920 4.045 -0.125 RESID 24 (K): C 178.427 178.427 179.228 -0.801 RESID 24 (K): CA 59.160 59.160 58.587 0.573 RESID 24 (K): CB 32.364 32.364 31.945 0.419 RESID 24 (K): H 7.942 7.942 8.142 -0.200 RESID 25 (Q): N 118.400 118.400 117.943 0.457 RESID 25 (Q): HA 4.003 4.003 4.147 -0.144 RESID 25 (Q): C 178.226 178.226 177.768 0.458 RESID 25 (Q): CA 58.083 58.083 57.933 0.150 RESID 25 (Q): CB 28.910 28.910 29.203 -0.294 RESID 25 (Q): H 7.636 7.636 7.907 -0.271 RESID 26 (L): N 119.080 119.080 116.547 2.533 RESID 26 (L): HA 4.019 4.019 4.245 -0.226 RESID 26 (L): C 177.247 177.247 176.698 0.549 RESID 26 (L): CA 57.069 57.069 55.520 1.548 RESID 26 (L): CB 43.149 43.149 43.118 0.031 RESID 26 (L): H 8.098 8.098 7.977 0.121 RESID 27 (G): N 107.750 107.750 105.440 2.310 RESID 27 (G): C 175.231 175.231 173.652 1.579 RESID 27 (G): CA 44.060 44.060 44.618 -0.558 RESID 27 (G): H 8.050 8.050 7.841 0.209 RESID 28 (K): N 125.187 125.187 122.545 2.642 RESID 28 (K): HA 4.223 4.223 4.308 -0.085 RESID 28 (K): C 176.372 176.372 177.223 -0.851 RESID 28 (K): CA 58.929 58.929 58.128 0.801 RESID 28 (K): CB 32.098 32.098 32.485 -0.387 RESID 28 (K): H 8.786 8.786 8.604 0.182 RESID 29 (D): N 115.960 115.960 113.416 2.544 RESID 29 (D): HA 4.575 4.575 4.605 -0.030 RESID 29 (D): C 176.437 176.437 177.673 -1.236 RESID 29 (D): CA 55.210 55.210 55.476 -0.266 RESID 29 (D): CB 39.802 39.802 40.776 -0.974 RESID 29 (D): H 8.919 8.919 8.279 0.640 RESID 30 (V): N 120.609 120.609 120.223 0.386 RESID 30 (V): HA 4.056 4.056 4.109 -0.053 RESID 30 (V): C 174.656 174.656 174.730 -0.074 RESID 30 (V): CA 63.720 63.720 63.274 0.446 RESID 30 (V): CB 32.838 32.838 33.539 -0.701 RESID 30 (V): H 7.573 7.573 7.682 -0.109 RESID 31 (A): N 123.100 123.100 119.523 3.577 RESID 31 (A): HA 5.531 5.531 5.237 0.294 RESID 31 (A): C 175.174 175.174 174.835 0.339 RESID 31 (A): CA 50.162 50.162 50.348 -0.186 RESID 31 (A): CB 23.331 23.331 22.348 0.983 RESID 31 (A): H 7.951 7.951 8.061 -0.110 RESID 32 (D): N 121.576 121.576 121.292 0.284 RESID 32 (D): HA 4.869 4.869 5.098 -0.229 RESID 32 (D): C 174.771 174.771 174.371 0.400 RESID 32 (D): CA 52.412 52.412 52.950 -0.538 RESID 32 (D): CB 43.787 43.787 45.144 -1.357 RESID 32 (D): H 8.175 8.175 8.756 -0.581 RESID 33 (V): N 120.428 120.428 123.893 -3.465 RESID 33 (V): HA 4.657 4.657 5.014 -0.357 RESID 33 (V): C 174.252 174.252 175.272 -1.020 RESID 33 (V): CA 61.303 61.303 61.646 -0.343 RESID 33 (V): CB 33.876 33.876 33.087 0.790 RESID 33 (V): H 8.397 8.397 8.592 -0.195 RESID 34 (H): N 125.285 125.285 125.947 -0.662 RESID 34 (H): HA 4.553 4.553 4.853 -0.300 RESID 34 (H): C 171.920 171.920 172.941 -1.021 RESID 34 (H): CA 53.571 53.571 55.051 -1.480 RESID 34 (H): CB 33.420 33.420 34.139 -0.719 RESID 34 (H): H 8.945 8.945 9.287 -0.342 RESID 35 (D): N 124.120 124.120 121.552 2.568 RESID 35 (D): HA 3.297 3.297 3.712 -0.415 RESID 35 (D): C 179.780 179.780 177.276 2.504 RESID 35 (D): CA 51.756 51.756 54.162 -2.406 RESID 35 (D): CB 41.396 41.396 41.442 -0.046 RESID 35 (D): H 8.589 8.589 8.560 0.029 RESID 36 (I): N 106.681 106.681 127.436 -20.755 RESID 36 (I): HA 3.554 3.554 3.102 0.452 RESID 36 (I): C 175.404 175.404 176.507 -1.103 RESID 36 (I): CA 59.350 59.350 62.545 -3.195 RESID 36 (I): CB 39.271 39.271 37.116 2.155 RESID 36 (I): H 9.705 9.705 8.120 1.585 RESID 37 (A): N 123.095 123.095 121.229 1.866 RESID 37 (A): HA 4.089 4.089 3.848 0.241 RESID 37 (A): C 178.140 178.140 177.857 0.283 RESID 37 (A): CA 53.616 53.616 54.271 -0.655 RESID 37 (A): CB 19.346 19.346 18.614 0.732 RESID 37 (A): H 8.261 8.261 7.986 0.275 RESID 38 (K): N 115.312 115.312 115.499 -0.187 RESID 38 (K): HA 4.611 4.611 4.191 0.420 RESID 38 (K): C 176.498 176.498 177.104 -0.606 RESID 38 (K): CA 54.147 54.147 56.240 -2.093 RESID 38 (K): CB 33.426 33.426 32.553 0.873 RESID 38 (K): H 7.437 7.437 7.219 0.218 RESID 39 (S): N 115.623 115.623 117.758 -2.135 RESID 39 (S): HA 5.019 5.019 4.210 0.809 RESID 39 (S): C 171.402 171.402 174.453 -3.051 RESID 39 (S): CA 58.929 58.929 59.245 -0.315 RESID 39 (S): CB 65.538 65.538 63.108 2.430 RESID 39 (S): H 7.051 7.051 7.274 -0.223 RESID 40 (S): N 118.860 118.860 121.292 -2.432 RESID 40 (S): HA 5.025 5.025 4.596 0.429 RESID 40 (S): C 174.741 174.741 176.145 -1.404 RESID 40 (S): CA 56.003 56.003 58.078 -2.075 RESID 40 (S): CB 67.416 67.416 63.983 3.433 RESID 40 (S): H 9.377 9.377 8.518 0.859 RESID 41 (K): N 122.504 122.504 123.057 -0.553 RESID 41 (K): HA 3.738 3.738 4.209 -0.471 RESID 41 (K): C 177.391 177.391 178.339 -0.948 RESID 41 (K): CA 60.973 60.973 59.683 1.290 RESID 41 (K): CB 33.307 33.307 32.285 1.022 RESID 41 (K): H 9.098 9.098 8.922 0.175 RESID 42 (E): N 115.836 115.836 115.920 -0.084 RESID 42 (E): HA 4.128 4.128 4.377 -0.249 RESID 42 (E): C 178.773 178.773 177.962 0.811 RESID 42 (E): CA 59.992 59.992 58.133 1.859 RESID 42 (E): CB 28.644 28.644 29.344 -0.700 RESID 42 (E): H 8.839 8.839 8.598 0.241 RESID 43 (D): N 119.589 119.589 121.045 -1.456 RESID 43 (D): HA 4.486 4.486 4.531 -0.045 RESID 43 (D): C 177.564 177.564 178.330 -0.766 RESID 43 (D): CA 57.601 57.601 56.618 0.983 RESID 43 (D): CB 40.806 40.806 40.844 -0.038 RESID 43 (D): H 7.794 7.794 7.849 -0.055 RESID 44 (L): N 118.745 118.745 119.217 -0.472 RESID 44 (L): HA 3.971 3.971 4.504 -0.533 RESID 44 (L): C 178.600 178.600 179.377 -0.777 RESID 44 (L): CA 59.882 59.882 58.144 1.738 RESID 44 (L): CB 42.724 42.724 41.726 0.998 RESID 44 (L): H 6.854 6.854 7.635 -0.781 RESID 45 (E): N 114.280 114.280 118.409 -4.129 RESID 45 (E): HA 3.627 3.627 4.008 -0.381 RESID 45 (E): C 176.988 176.988 178.644 -1.656 RESID 45 (E): CA 58.676 58.676 58.921 -0.245 RESID 45 (E): CB 30.238 30.238 29.311 0.927 RESID 45 (E): H 7.571 7.571 7.694 -0.123 RESID 46 (A): N 118.860 118.860 120.987 -2.127 RESID 46 (A): HA 4.038 4.038 4.082 -0.044 RESID 46 (A): C 176.901 176.901 177.792 -0.891 RESID 46 (A): CA 53.319 53.319 53.350 -0.031 RESID 46 (A): CB 19.081 19.081 18.910 0.171 RESID 46 (A): H 7.026 7.026 7.524 -0.498 RESID 47 (Y): N 115.674 115.674 116.605 -0.931 RESID 47 (Y): HA 4.731 4.731 4.507 0.224 RESID 47 (Y): C 175.807 175.807 175.749 0.058 RESID 47 (Y): CA 57.607 57.607 59.232 -1.625 RESID 47 (Y): CB 41.662 41.662 40.173 1.489 RESID 47 (Y): H 7.277 7.277 7.412 -0.135 RESID 48 (D): N 121.598 121.598 121.079 0.519 RESID 48 (D): HA 4.908 4.908 4.896 0.012 RESID 48 (D): C 175.030 175.030 175.164 -0.134 RESID 48 (D): CA 55.208 55.208 54.722 0.486 RESID 48 (D): CB 41.646 41.646 42.593 -0.947 RESID 48 (D): H 9.546 9.546 8.962 0.584 RESID 49 (I): N 119.608 119.608 119.483 0.125 RESID 49 (I): HA 5.294 5.294 5.183 0.111 RESID 49 (I): C 175.059 175.059 174.276 0.783 RESID 49 (I): CA 60.530 60.530 60.214 0.316 RESID 49 (I): CB 40.068 40.068 40.705 -0.637 RESID 49 (I): H 7.331 7.331 7.429 -0.098 RESID 50 (L): N 127.901 127.901 125.899 2.002 RESID 50 (L): HA 5.660 5.660 5.129 0.531 RESID 50 (L): C 174.598 174.598 174.973 -0.375 RESID 50 (L): CA 52.819 52.819 53.453 -0.634 RESID 50 (L): CB 48.037 48.037 46.199 1.838 RESID 50 (L): H 9.095 9.095 8.850 0.245 RESID 51 (L): N 123.440 123.440 123.600 -0.160 RESID 51 (L): HA 6.032 6.032 5.216 0.816 RESID 51 (L): C 175.894 175.894 175.412 0.482 RESID 51 (L): CA 53.311 53.311 53.936 -0.625 RESID 51 (L): CB 44.318 44.318 43.897 0.421 RESID 51 (L): H 9.275 9.275 9.080 0.195 RESID 52 (L): N 123.320 123.320 124.562 -1.242 RESID 52 (L): HA 5.656 5.656 5.475 0.181 RESID 52 (L): C 173.763 173.763 175.961 -2.198 RESID 52 (L): CA 52.877 52.877 53.239 -0.362 RESID 52 (L): CB 41.486 41.486 43.838 -2.352 RESID 52 (L): H 9.024 9.024 9.138 -0.114 RESID 53 (G): N 110.739 110.739 112.250 -1.511 RESID 53 (G): C 174.530 174.530 172.160 2.370 RESID 53 (G): CA 42.989 42.989 43.280 -0.291 RESID 53 (G): H 9.283 9.283 9.264 0.019 RESID 54 (I): N 126.032 126.032 125.379 0.653 RESID 54 (I): HA 5.206 5.206 4.515 0.691 RESID 54 (I): CA 56.007 56.007 56.631 -0.624 RESID 54 (I): CB 42.990 42.990 41.457 1.533 RESID 54 (I): H 9.136 9.136 8.406 0.730 RESID 55 (P): HA 5.317 5.317 4.686 0.631 RESID 55 (P): C 174.771 174.771 176.373 -1.602 RESID 55 (P): CA 61.748 61.748 61.969 -0.221 RESID 55 (P): CB 33.014 33.014 33.471 -0.457 RESID 56 (T): N 113.710 113.710 116.012 -2.302 RESID 56 (T): HA 4.582 4.582 4.966 -0.384 RESID 56 (T): C 171.719 171.719 173.853 -2.134 RESID 56 (T): CA 62.383 62.383 62.428 -0.045 RESID 56 (T): CB 69.692 69.692 70.269 -0.577 RESID 56 (T): H 6.599 6.599 8.133 -1.534 RESID 57 (W): N 130.050 130.050 125.304 4.746 RESID 57 (W): HA 2.626 2.626 4.758 -2.132 RESID 57 (W): C 172.611 172.611 175.473 -2.862 RESID 57 (W): CA 56.275 56.275 56.589 -0.314 RESID 57 (W): CB 34.754 34.754 32.800 1.954 RESID 57 (W): H 8.865 8.865 8.868 -0.003 RESID 58 (Y): N 112.793 112.793 121.619 -8.826 RESID 58 (Y): HA 4.216 4.216 4.094 0.122 RESID 58 (Y): C 173.619 173.619 174.722 -1.103 RESID 58 (Y): CA 59.200 59.200 58.699 0.501 RESID 58 (Y): CB 36.200 36.200 37.787 -1.587 RESID 58 (Y): H 5.730 5.730 8.721 -2.991 RESID 59 (Y): N 112.220 112.220 116.041 -3.821 RESID 59 (Y): HA 3.395 3.395 3.799 -0.404 RESID 59 (Y): C 175.865 175.865 174.366 1.499 RESID 59 (Y): CA 59.460 59.460 57.634 1.826 RESID 59 (Y): CB 33.610 33.610 34.646 -1.036 RESID 59 (Y): H 7.661 7.661 8.238 -0.577 RESID 60 (G): N 104.550 104.550 106.807 -2.257 RESID 60 (G): C 174.483 174.483 173.810 0.673 RESID 60 (G): CA 46.178 46.178 45.128 1.050 RESID 60 (G): H 8.142 8.142 8.142 0.000 RESID 61 (E): N 120.991 120.991 119.001 1.990 RESID 61 (E): HA 4.438 4.438 4.820 -0.382 RESID 61 (E): C 175.548 175.548 174.549 0.999 RESID 61 (E): CA 55.476 55.476 54.017 1.458 RESID 61 (E): CB 30.500 30.500 33.450 -2.950 RESID 61 (E): H 8.307 8.307 8.305 0.002 RESID 62 (A): N 122.750 122.750 125.624 -2.874 RESID 62 (A): HA 4.206 4.206 4.600 -0.394 RESID 62 (A): C 176.671 176.671 177.187 -0.516 RESID 62 (A): CA 51.810 51.810 51.706 0.104 RESID 62 (A): CB 21.206 21.206 19.956 1.250 RESID 62 (A): H 8.722 8.722 8.578 0.144 RESID 63 (Q): N 120.579 120.579 120.664 -0.085 RESID 63 (Q): HA 3.886 3.886 4.065 -0.179 RESID 63 (Q): C 176.757 176.757 177.097 -0.340 RESID 63 (Q): CA 57.609 57.609 55.186 2.423 RESID 63 (Q): H 6.302 6.302 8.668 -2.366 RESID 64 (C): N 125.487 125.487 124.437 1.050 RESID 64 (C): HA 4.111 4.111 3.983 0.128 RESID 64 (C): C 174.972 174.972 176.039 -1.067 RESID 64 (C): CA 61.489 61.489 62.018 -0.529 RESID 64 (C): CB 27.582 27.582 27.493 0.089 RESID 64 (C): H 9.091 9.091 8.691 0.400 RESID 65 (D): N 120.298 120.298 119.793 0.505 RESID 65 (D): HA 4.399 4.399 4.213 0.186 RESID 65 (D): C 179.000 179.000 176.956 2.044 RESID 65 (D): CA 58.132 58.132 57.123 1.010 RESID 65 (D): CB 41.223 41.223 39.974 1.249 RESID 65 (D): H 7.093 7.093 8.411 -1.318 RESID 66 (W): N 122.608 122.608 119.391 3.217 RESID 66 (W): HA 4.216 4.216 4.349 -0.133 RESID 66 (W): C 176.930 176.930 177.390 -0.460 RESID 66 (W): CA 60.523 60.523 59.080 1.443 RESID 66 (W): CB 29.961 29.961 29.709 0.253 RESID 66 (W): H 7.394 7.394 7.588 -0.194 RESID 67 (D): N 118.860 118.860 118.782 0.078 RESID 67 (D): HA 3.525 3.525 3.533 -0.008 RESID 67 (D): C 179.579 179.579 177.619 1.960 RESID 67 (D): CA 57.341 57.341 56.774 0.567 RESID 67 (D): CB 42.400 42.400 40.586 1.814 RESID 67 (D): H 8.087 8.087 7.823 0.264 RESID 68 (D): N 116.220 116.220 118.389 -2.169 RESID 68 (D): HA 4.356 4.356 4.398 -0.042 RESID 68 (D): C 176.873 176.873 177.211 -0.338 RESID 68 (D): CA 56.255 56.255 56.276 -0.021 RESID 68 (D): CB 40.807 40.807 41.098 -0.291 RESID 68 (D): H 8.056 8.056 7.970 0.086 RESID 69 (F): N 120.493 120.493 119.145 1.348 RESID 69 (F): HA 4.363 4.363 4.377 -0.014 RESID 69 (F): C 177.103 177.103 176.532 0.571 RESID 69 (F): CA 58.929 58.929 59.507 -0.578 RESID 69 (F): CB 41.530 41.530 39.756 1.774 RESID 69 (F): H 7.659 7.659 7.530 0.129 RESID 70 (F): N 122.293 122.293 119.676 2.617 RESID 70 (F): HA 5.018 5.018 4.340 0.678 RESID 70 (F): C 174.396 174.396 174.675 -0.279 RESID 70 (F): CA 59.123 59.123 61.472 -2.349 RESID 70 (F): CB 34.755 34.755 35.450 -0.695 RESID 70 (F): H 8.197 8.197 8.249 -0.052 RESID 71 (P): HA 4.398 4.398 4.539 -0.141 RESID 71 (P): C 179.118 179.118 177.560 1.558 RESID 71 (P): CA 66.367 66.367 64.757 1.610 RESID 71 (P): CB 30.930 30.930 31.185 -0.255 RESID 72 (T): N 114.461 114.461 113.906 0.555 RESID 72 (T): HA 3.816 3.816 4.191 -0.375 RESID 72 (T): C 176.498 176.498 176.490 0.008 RESID 72 (T): CA 65.803 65.803 64.383 1.420 RESID 72 (T): CB 67.203 67.203 69.120 -1.917 RESID 72 (T): H 7.534 7.534 7.564 -0.030 RESID 73 (L): N 124.812 124.812 123.940 0.872 RESID 73 (L): HA 4.090 4.090 4.172 -0.082 RESID 73 (L): C 177.996 177.996 177.979 0.017 RESID 73 (L): CA 58.151 58.151 58.255 -0.104 RESID 73 (L): CB 43.786 43.786 42.099 1.687 RESID 73 (L): H 8.123 8.123 8.042 0.081 RESID 74 (E): N 111.877 111.877 117.128 -5.251 RESID 74 (E): HA 3.825 3.825 4.139 -0.314 RESID 74 (E): C 176.930 176.930 178.016 -1.086 RESID 74 (E): CA 57.675 57.675 58.807 -1.132 RESID 74 (E): CB 30.021 30.021 28.962 1.059 RESID 74 (E): H 7.933 7.933 8.327 -0.394 RESID 75 (E): N 116.571 116.571 118.007 -1.436 RESID 75 (E): HA 4.347 4.347 4.346 0.001 RESID 75 (E): C 177.045 177.045 176.675 0.370 RESID 75 (E): CA 56.026 56.026 55.959 0.067 RESID 75 (E): CB 30.509 30.509 30.263 0.246 RESID 75 (E): H 7.659 7.659 7.891 -0.232 RESID 76 (I): N 123.080 123.080 119.859 3.221 RESID 76 (I): HA 3.777 3.777 3.946 -0.169 RESID 76 (I): C 174.656 174.656 174.556 0.100 RESID 76 (I): CA 62.074 62.074 60.780 1.294 RESID 76 (I): CB 39.005 39.005 39.057 -0.052 RESID 76 (I): H 7.468 7.468 7.399 0.069 RESID 77 (D): N 126.540 126.540 123.563 2.977 RESID 77 (D): HA 4.813 4.813 4.544 0.269 RESID 77 (D): C 176.614 176.614 174.957 1.657 RESID 77 (D): CA 53.141 53.141 53.816 -0.675 RESID 77 (D): CB 40.865 40.865 41.958 -1.093 RESID 77 (D): H 8.605 8.605 8.176 0.429 RESID 78 (F): N 124.583 124.583 122.652 1.931 RESID 78 (F): HA 4.160 4.160 4.691 -0.531 RESID 78 (F): C 175.347 175.347 175.065 0.282 RESID 78 (F): CA 59.142 59.142 56.862 2.280 RESID 78 (F): CB 40.168 40.168 40.178 -0.010 RESID 78 (F): H 8.053 8.053 8.294 -0.241 RESID 79 (N): N 121.321 121.321 119.131 2.190 RESID 79 (N): HA 4.517 4.517 4.601 -0.084 RESID 79 (N): C 176.815 176.815 176.766 0.049 RESID 79 (N): CA 56.452 56.452 54.124 2.328 RESID 79 (N): CB 38.739 38.739 38.346 0.393 RESID 79 (N): H 8.695 8.695 8.435 0.260 RESID 80 (G): N 114.150 114.150 112.882 1.268 RESID 80 (G): C 174.195 174.195 174.906 -0.711 RESID 80 (G): CA 45.646 45.646 45.552 0.094 RESID 80 (G): H 8.646 8.646 8.271 0.375 RESID 81 (K): N 119.318 119.318 121.053 -1.735 RESID 81 (K): HA 5.037 5.037 4.445 0.592 RESID 81 (K): C 176.268 176.268 175.768 0.500 RESID 81 (K): CA 55.996 55.996 56.603 -0.607 RESID 81 (K): CB 33.955 33.955 33.998 -0.042 RESID 81 (K): H 8.295 8.295 7.856 0.439 RESID 82 (L): N 127.000 127.000 123.666 3.334 RESID 82 (L): HA 5.230 5.230 4.970 0.260 RESID 82 (L): C 175.347 175.347 175.857 -0.510 RESID 82 (L): CA 53.804 53.804 54.224 -0.420 RESID 82 (L): CB 44.151 44.151 43.273 0.878 RESID 82 (L): H 8.407 8.407 8.774 -0.367 RESID 83 (V): N 121.665 121.665 122.021 -0.356 RESID 83 (V): HA 5.840 5.840 5.294 0.546 RESID 83 (V): C 173.417 173.417 174.131 -0.714 RESID 83 (V): CA 59.202 59.202 60.014 -0.812 RESID 83 (V): CB 36.348 36.348 35.932 0.416 RESID 83 (V): H 8.960 8.960 9.110 -0.150 RESID 84 (A): N 128.017 128.017 126.932 1.085 RESID 84 (A): HA 5.333 5.333 5.615 -0.282 RESID 84 (A): C 175.231 175.231 175.600 -0.369 RESID 84 (A): CA 50.428 50.428 49.461 0.967 RESID 84 (A): CB 24.128 24.128 23.196 0.932 RESID 84 (A): H 9.021 9.021 9.030 -0.009 RESID 85 (L): N 124.220 124.220 120.353 3.867 RESID 85 (L): HA 5.612 5.612 5.485 0.127 RESID 85 (L): C 174.454 174.454 175.730 -1.276 RESID 85 (L): CA 52.973 52.973 53.253 -0.280 RESID 85 (L): CB 45.912 45.912 45.766 0.146 RESID 85 (L): H 11.134 11.134 8.850 2.284 RESID 86 (F): N 114.461 114.461 117.384 -2.923 RESID 86 (F): HA 5.222 5.222 5.412 -0.190 RESID 86 (F): C 173.619 173.619 173.863 -0.244 RESID 86 (F): CA 54.678 54.678 55.108 -0.430 RESID 86 (F): CB 42.980 42.980 42.013 0.967 RESID 86 (F): H 8.829 8.829 8.867 -0.038 RESID 87 (G): N 104.437 104.437 106.264 -1.827 RESID 87 (G): C 170.423 170.423 171.791 -1.368 RESID 87 (G): CA 45.930 45.930 45.424 0.506 RESID 87 (G): H 8.496 8.496 8.541 -0.045 RESID 88 (C): N 114.166 114.166 115.580 -1.414 RESID 88 (C): HA 6.003 6.003 4.759 1.244 RESID 88 (C): C 174.425 174.425 173.206 1.219 RESID 88 (C): CA 56.538 56.538 56.685 -0.147 RESID 88 (C): CB 31.301 31.301 31.246 0.055 RESID 88 (C): H 5.354 5.354 8.425 -3.071 RESID 89 (G): N 109.463 109.463 107.362 2.101 RESID 89 (G): C 173.187 173.187 171.995 1.192 RESID 89 (G): CA 46.443 46.443 45.109 1.333 RESID 89 (G): H 8.404 8.404 7.970 0.434 RESID 90 (D): N 123.090 123.090 118.934 4.156 RESID 90 (D): HA 5.799 5.799 4.879 0.920 RESID 90 (D): C 176.095 176.095 174.879 1.216 RESID 90 (D): CA 52.553 52.553 53.023 -0.470 RESID 90 (D): CB 43.255 43.255 43.665 -0.410 RESID 90 (D): H 8.698 8.698 8.534 0.164 RESID 91 (Q): N 123.780 123.780 123.115 0.665 RESID 91 (Q): HA 3.696 3.696 4.239 -0.543 RESID 91 (Q): C 173.639 173.639 174.822 -1.183 RESID 91 (Q): CA 57.060 57.060 54.700 2.360 RESID 91 (Q): CB 29.441 29.441 28.692 0.749 RESID 91 (Q): H 9.675 9.675 8.522 1.153 RESID 92 (E): N 118.631 118.631 119.612 -0.981 RESID 92 (E): HA 4.591 4.591 4.333 0.258 RESID 92 (E): C 177.247 177.247 176.428 0.819 RESID 92 (E): CA 57.336 57.336 57.873 -0.537 RESID 92 (E): CB 30.770 30.770 31.186 -0.416 RESID 92 (E): H 8.396 8.396 8.540 -0.144 RESID 93 (D): N 120.889 120.889 119.032 1.857 RESID 93 (D): HA 4.282 4.282 4.587 -0.305 RESID 93 (D): C 175.986 175.986 177.350 -1.364 RESID 93 (D): CA 55.425 55.425 54.957 0.468 RESID 93 (D): CB 40.250 40.250 42.203 -1.953 RESID 93 (D): H 7.779 7.779 8.688 -0.909 RESID 94 (Y): N 117.028 117.028 119.385 -2.357 RESID 94 (Y): HA 4.685 4.685 4.876 -0.191 RESID 94 (Y): C 175.519 175.519 176.948 -1.429 RESID 94 (Y): CA 56.379 56.379 57.569 -1.190 RESID 94 (Y): CB 36.842 36.842 37.971 -1.129 RESID 94 (Y): H 6.693 6.693 8.632 -1.939 RESID 95 (A): N 121.950 121.950 123.398 -1.448 RESID 95 (A): HA 4.156 4.156 4.087 0.069 RESID 95 (A): C 179.723 179.723 178.328 1.395 RESID 95 (A): CA 55.923 55.923 54.672 1.251 RESID 95 (A): CB 20.555 20.555 18.355 2.200 RESID 95 (A): H 6.962 6.962 8.420 -1.458 RESID 96 (E): N 115.884 115.884 115.582 0.302 RESID 96 (E): HA 4.306 4.306 4.153 0.153 RESID 96 (E): C 174.684 174.684 175.825 -1.141 RESID 96 (E): CA 56.985 56.985 57.142 -0.157 RESID 96 (E): CB 29.176 29.176 29.328 -0.152 RESID 96 (E): H 9.327 9.327 8.618 0.709 RESID 97 (Y): N 121.836 121.836 113.825 8.011 RESID 97 (Y): HA 5.409 5.409 4.810 0.599 RESID 97 (Y): C 179.953 179.953 175.068 4.885 RESID 97 (Y): CA 56.442 56.442 56.187 0.255 RESID 97 (Y): CB 41.292 41.292 38.939 2.353 RESID 97 (Y): H 8.175 8.175 7.724 0.451 RESID 98 (F): N 124.580 124.580 124.490 0.090 RESID 98 (F): HA 5.137 5.137 4.522 0.615 RESID 98 (F): C 174.742 174.742 175.567 -0.825 RESID 98 (F): CA 58.663 58.663 59.517 -0.854 RESID 98 (F): CB 38.655 38.655 39.196 -0.541 RESID 98 (F): H 7.889 7.889 7.728 0.161 RESID 99 (C): N 120.329 120.329 122.587 -2.258 RESID 99 (C): HA 3.652 3.652 3.743 -0.091 RESID 99 (C): C 175.087 175.087 175.389 -0.302 RESID 99 (C): CA 62.876 62.876 59.933 2.943 RESID 99 (C): CB 24.000 24.000 25.286 -1.286 RESID 99 (C): H 8.617 8.617 8.719 -0.102 RESID 100 (D): N 116.705 116.705 121.660 -4.955 RESID 100 (D): HA 3.945 3.945 4.332 -0.387 RESID 100 (D): C 178.888 178.888 176.918 1.970 RESID 100 (D): CA 58.128 58.128 57.466 0.662 RESID 100 (D): CB 41.950 41.950 41.122 0.828 RESID 100 (D): H 7.104 7.104 8.099 -0.995 RESID 101 (A): N 118.631 118.631 121.133 -2.502 RESID 101 (A): HA 4.151 4.151 4.241 -0.090 RESID 101 (A): C 178.600 178.600 179.209 -0.609 RESID 101 (A): CA 54.397 54.397 53.891 0.506 RESID 101 (A): CB 18.810 18.810 18.649 0.161 RESID 101 (A): H 8.716 8.716 7.670 1.046 RESID 102 (L): N 115.083 115.083 118.673 -3.590 RESID 102 (L): HA 3.614 3.614 3.815 -0.201 RESID 102 (L): C 179.573 179.573 178.951 0.622 RESID 102 (L): CA 57.844 57.844 57.337 0.507 RESID 102 (L): CB 42.714 42.714 41.507 1.207 RESID 102 (L): H 7.171 7.171 7.677 -0.506 RESID 103 (G): N 104.501 104.501 104.679 -0.178 RESID 103 (G): C 175.145 175.145 175.283 -0.138 RESID 103 (G): CA 46.708 46.708 46.954 -0.246 RESID 103 (G): H 7.365 7.365 7.808 -0.443 RESID 104 (T): N 118.860 118.860 117.720 1.140 RESID 104 (T): HA 3.737 3.737 3.869 -0.132 RESID 104 (T): C 176.354 176.354 175.766 0.588 RESID 104 (T): CA 65.799 65.799 66.159 -0.360 RESID 104 (T): CB 67.961 67.961 68.668 -0.707 RESID 104 (T): H 7.343 7.343 7.375 -0.032 RESID 105 (I): N 118.663 118.663 119.695 -1.032 RESID 105 (I): HA 3.504 3.504 3.546 -0.042 RESID 105 (I): C 177.391 177.391 177.000 0.391 RESID 105 (I): CA 65.550 65.550 64.004 1.546 RESID 105 (I): CB 37.750 37.750 37.508 0.242 RESID 105 (I): H 7.589 7.589 7.216 0.373 RESID 106 (R): N 126.041 126.041 120.794 5.247 RESID 106 (R): HA 3.580 3.580 3.778 -0.198 RESID 106 (R): C 176.614 176.614 178.019 -1.405 RESID 106 (R): CA 60.267 60.267 60.039 0.228 RESID 106 (R): CB 27.316 27.316 29.923 -2.607 RESID 106 (R): H 7.307 7.307 7.478 -0.171 RESID 107 (D): N 117.480 117.480 118.593 -1.113 RESID 107 (D): HA 4.348 4.348 4.430 -0.082 RESID 107 (D): C 177.189 177.189 177.586 -0.397 RESID 107 (D): CA 56.500 56.500 56.688 -0.188 RESID 107 (D): CB 39.674 39.674 40.639 -0.965 RESID 107 (D): H 8.202 8.202 8.013 0.189 RESID 108 (I): N 117.715 117.715 117.808 -0.093 RESID 108 (I): HA 3.856 3.856 4.018 -0.162 RESID 108 (I): C 178.427 178.427 177.691 0.736 RESID 108 (I): CA 63.977 63.977 63.406 0.571 RESID 108 (I): CB 39.451 39.451 39.080 0.372 RESID 108 (I): H 7.107 7.107 7.520 -0.413 RESID 109 (I): N 111.534 111.534 117.843 -6.309 RESID 109 (I): HA 3.735 3.735 3.805 -0.070 RESID 109 (I): C 177.305 177.305 177.352 -0.047 RESID 109 (I): CA 64.605 64.605 64.649 -0.044 RESID 109 (I): CB 37.411 37.411 37.719 -0.308 RESID 109 (I): H 7.501 7.501 8.199 -0.698 RESID 110 (E): N 127.123 127.123 122.690 4.433 RESID 110 (E): HA 4.298 4.298 4.540 -0.242 RESID 110 (E): C 177.391 177.391 176.919 0.472 RESID 110 (E): CA 62.331 62.331 60.071 2.260 RESID 110 (E): CB 27.848 27.848 28.320 -0.472 RESID 110 (E): H 8.867 8.867 8.485 0.382 RESID 111 (P): HA 4.616 4.616 4.304 0.312 RESID 111 (P): C 177.417 177.417 178.134 -0.717 RESID 111 (P): CA 65.235 65.235 64.754 0.481 RESID 111 (P): CB 31.035 31.035 31.580 -0.545 RESID 112 (R): N 114.612 114.612 115.830 -1.218 RESID 112 (R): HA 4.568 4.568 4.336 0.232 RESID 112 (R): C 175.792 175.792 176.601 -0.809 RESID 112 (R): CA 55.741 55.741 55.495 0.246 RESID 112 (R): CB 30.504 30.504 29.813 0.691 RESID 112 (R): H 6.542 6.542 7.627 -1.085 RESID 113 (G): N 106.474 106.474 105.341 1.133 RESID 113 (G): C 174.347 174.347 173.920 0.427 RESID 113 (G): CA 45.640 45.640 44.961 0.679 RESID 113 (G): H 7.845 7.845 8.056 -0.211 RESID 114 (A): N 122.280 122.280 124.545 -2.265 RESID 114 (A): HA 4.279 4.279 4.753 -0.474 RESID 114 (A): C 176.785 176.785 177.461 -0.676 RESID 114 (A): CA 53.391 53.391 52.457 0.934 RESID 114 (A): CB 19.612 19.612 19.431 0.181 RESID 114 (A): H 7.535 7.535 8.062 -0.527 RESID 115 (T): N 120.909 120.909 120.340 0.569 RESID 115 (T): HA 4.478 4.478 4.584 -0.106 RESID 115 (T): C 172.963 172.963 173.236 -0.273 RESID 115 (T): CA 62.825 62.825 62.842 -0.017 RESID 115 (T): CB 69.501 69.501 69.312 0.189 RESID 115 (T): H 7.902 7.902 8.870 -0.968 RESID 116 (I): N 129.162 129.162 128.422 0.740 RESID 116 (I): HA 5.297 5.297 5.089 0.208 RESID 116 (I): C 177.056 177.056 176.100 0.956 RESID 116 (I): CA 60.523 60.523 58.567 1.956 RESID 116 (I): CB 38.300 38.300 37.841 0.459 RESID 116 (I): H 8.784 8.784 8.835 -0.051 RESID 117 (V): N 122.981 122.981 122.383 0.598 RESID 117 (V): HA 4.594 4.594 4.659 -0.065 RESID 117 (V): C 175.190 175.190 175.994 -0.804 RESID 117 (V): CA 58.929 58.929 59.393 -0.464 RESID 117 (V): CB 32.364 32.364 34.617 -2.253 RESID 117 (V): H 8.812 8.812 8.887 -0.075 RESID 118 (G): N 108.558 108.558 105.777 2.781 RESID 118 (G): C 175.792 175.792 174.359 1.433 RESID 118 (G): CA 47.746 47.746 45.697 2.049 RESID 118 (G): H 9.297 9.297 8.615 0.682 RESID 119 (H): N 118.402 118.402 118.963 -0.561 RESID 119 (H): HA 4.772 4.772 4.880 -0.108 RESID 119 (H): C 175.866 175.866 175.029 0.837 RESID 119 (H): CA 55.602 55.602 56.763 -1.161 RESID 119 (H): CB 28.856 28.856 30.215 -1.359 RESID 119 (H): H 8.901 8.901 7.997 0.904 RESID 120 (W): N 124.300 124.300 124.698 -0.398 RESID 120 (W): HA 6.293 6.293 5.276 1.017 RESID 120 (W): C 173.113 173.113 173.211 -0.098 RESID 120 (W): CA 53.504 53.504 54.102 -0.598 RESID 120 (W): CB 35.286 35.286 32.788 2.498 RESID 120 (W): H 8.455 8.455 8.783 -0.328 RESID 121 (P): HA 4.597 4.597 3.852 0.745 RESID 121 (P): C 176.243 176.243 176.480 -0.237 RESID 121 (P): CA 63.450 63.450 62.884 0.566 RESID 121 (P): CB 32.097 32.097 31.961 0.136 RESID 122 (T): N 110.568 110.568 112.315 -1.747 RESID 122 (T): HA 4.232 4.232 4.264 -0.032 RESID 122 (T): C 176.424 176.424 176.053 0.371 RESID 122 (T): CA 62.079 62.079 62.148 -0.069 RESID 122 (T): CB 68.758 68.758 68.852 -0.094 RESID 122 (T): H 7.560 7.560 8.112 -0.552 RESID 123 (A): N 126.038 126.038 122.850 3.188 RESID 123 (A): HA 4.269 4.269 3.941 0.328 RESID 123 (A): C 178.862 178.862 177.583 1.279 RESID 123 (A): CA 53.882 53.882 52.889 0.993 RESID 123 (A): CB 18.284 18.284 16.682 1.602 RESID 123 (A): H 7.144 7.144 8.288 -1.144 RESID 124 (G): N 111.468 111.468 103.539 7.929 RESID 124 (G): C 173.775 173.775 174.605 -0.830 RESID 124 (G): CA 45.381 45.381 44.622 0.759 RESID 124 (G): H 9.058 9.058 8.258 0.800 RESID 125 (Y): N 119.088 119.088 119.797 -0.709 RESID 125 (Y): HA 4.942 4.942 2.788 2.154 RESID 125 (Y): C 175.581 175.581 176.502 -0.921 RESID 125 (Y): CA 56.762 56.762 60.027 -3.265 RESID 125 (Y): CB 40.550 40.550 37.449 3.101 RESID 125 (Y): H 8.008 8.008 7.238 0.770 RESID 126 (H): N 121.799 121.799 118.016 3.783 RESID 126 (H): HA 5.013 5.013 3.641 1.372 RESID 126 (H): C 171.969 171.969 172.682 -0.713 RESID 126 (H): CA 54.147 54.147 56.285 -2.138 RESID 126 (H): CB 28.387 28.387 28.788 -0.401 RESID 126 (H): H 9.512 9.512 7.485 2.027 RESID 127 (F): N 117.258 117.258 115.784 1.474 RESID 127 (F): HA 4.923 4.923 4.317 0.606 RESID 127 (F): C 172.722 172.722 176.853 -4.131 RESID 127 (F): CA 55.300 55.300 55.090 0.210 RESID 127 (F): CB 39.754 39.754 39.683 0.071 RESID 127 (F): H 7.397 7.397 6.509 0.888 RESID 128 (E): N 120.484 120.484 119.867 0.617 RESID 128 (E): HA 4.363 4.363 4.004 0.359 RESID 128 (E): C 176.033 176.033 175.991 0.042 RESID 128 (E): CA 57.068 57.068 58.307 -1.239 RESID 128 (E): CB 31.832 31.832 30.145 1.687 RESID 128 (E): H 8.492 8.492 8.738 -0.246 RESID 129 (A): N 123.500 123.500 119.183 4.317 RESID 129 (A): HA 4.698 4.698 4.745 -0.047 RESID 129 (A): C 174.016 174.016 175.351 -1.335 RESID 129 (A): CA 52.454 52.454 51.804 0.650 RESID 129 (A): CB 22.003 22.003 22.007 -0.004 RESID 129 (A): H 9.155 9.155 7.940 1.215 RESID 130 (S): N 110.807 110.807 115.878 -5.071 RESID 130 (S): HA 4.942 4.942 5.113 -0.171 RESID 130 (S): C 176.665 176.665 174.933 1.732 RESID 130 (S): CA 57.471 57.471 57.981 -0.510 RESID 130 (S): CB 67.205 67.205 66.722 0.482 RESID 130 (S): H 8.101 8.101 8.483 -0.382 RESID 131 (K): N 129.963 129.963 124.541 5.422 RESID 131 (K): HA 4.449 4.449 4.641 -0.192 RESID 131 (K): C 176.533 176.533 178.039 -1.506 RESID 131 (K): CA 56.900 56.900 56.434 0.467 RESID 131 (K): CB 32.629 32.629 32.900 -0.271 RESID 131 (K): H 9.690 9.690 8.997 0.693 RESID 132 (G): N 107.870 107.870 108.411 -0.541 RESID 132 (G): C 173.354 173.354 173.350 0.004 RESID 132 (G): CA 45.646 45.646 44.975 0.671 RESID 132 (G): H 9.187 9.187 8.534 0.653 RESID 133 (L): N 119.088 119.088 121.089 -2.001 RESID 133 (L): HA 4.643 4.643 4.177 0.466 RESID 133 (L): C 177.748 177.748 177.033 0.715 RESID 133 (L): CA 55.476 55.476 55.726 -0.250 RESID 133 (L): CB 40.504 40.504 41.478 -0.974 RESID 133 (L): H 7.098 7.098 7.551 -0.453 RESID 134 (A): N 125.720 125.720 127.724 -2.004 RESID 134 (A): HA 4.237 4.237 4.228 0.009 RESID 134 (A): C 176.695 176.695 177.268 -0.573 RESID 134 (A): CA 52.288 52.288 53.515 -1.227 RESID 134 (A): CB 19.612 19.612 19.983 -0.371 RESID 134 (A): H 9.154 9.154 9.022 0.132 RESID 135 (D): N 114.952 114.952 115.168 -0.216 RESID 135 (D): HA 4.529 4.529 4.695 -0.166 RESID 135 (D): C 175.130 175.130 175.376 -0.246 RESID 135 (D): CA 52.960 52.960 53.205 -0.245 RESID 135 (D): CB 40.528 40.528 43.444 -2.916 RESID 135 (D): H 8.299 8.299 7.698 0.601 RESID 136 (D): N 114.870 114.870 121.427 -6.557 RESID 136 (D): HA 4.335 4.335 4.157 0.178 RESID 136 (D): C 176.303 176.303 176.935 -0.632 RESID 136 (D): CA 57.844 57.844 57.088 0.756 RESID 136 (D): CB 40.864 40.864 41.057 -0.193 RESID 136 (D): H 8.433 8.433 8.604 -0.171 RESID 137 (D): N 113.709 113.709 117.334 -3.625 RESID 137 (D): HA 4.831 4.831 4.725 0.106 RESID 137 (D): C 176.514 176.514 175.243 1.271 RESID 137 (D): CA 53.317 53.317 53.600 -0.283 RESID 137 (D): CB 42.458 42.458 42.176 0.282 RESID 137 (D): H 8.232 8.232 8.224 0.008 RESID 138 (H): N 117.829 117.829 117.286 0.543 RESID 138 (H): HA 5.282 5.282 4.963 0.319 RESID 138 (H): C 175.130 175.130 173.712 1.418 RESID 138 (H): CA 56.599 56.599 55.626 0.973 RESID 138 (H): CB 32.000 32.000 33.305 -1.305 RESID 138 (H): H 7.764 7.764 7.608 0.156 RESID 139 (F): N 123.553 123.553 121.659 1.894 RESID 139 (F): HA 5.019 5.019 4.939 0.080 RESID 139 (F): C 177.477 177.477 177.829 -0.352 RESID 139 (F): CA 58.559 58.559 57.956 0.603 RESID 139 (F): CB 42.872 42.872 40.316 2.556 RESID 139 (F): H 9.955 9.955 9.604 0.351 RESID 140 (V): N 119.420 119.420 115.813 3.607 RESID 140 (V): HA 3.678 3.678 4.549 -0.871 RESID 140 (V): C 173.023 173.023 175.566 -2.543 RESID 140 (V): CA 62.117 62.117 63.641 -1.524 RESID 140 (V): CB 32.536 32.536 31.601 0.935 RESID 140 (V): H 9.178 9.178 8.924 0.254 RESID 141 (G): N 105.680 105.680 105.815 -0.135 RESID 141 (G): C 171.284 171.284 172.946 -1.662 RESID 141 (G): CA 44.721 44.721 44.146 0.575 RESID 141 (G): H 6.837 6.837 7.425 -0.588 RESID 142 (L): N 118.516 118.516 120.633 -2.117 RESID 142 (L): HA 3.047 3.047 4.064 -1.017 RESID 142 (L): C 173.725 173.725 174.895 -1.170 RESID 142 (L): CA 55.704 55.704 55.129 0.575 RESID 142 (L): CB 38.739 38.739 41.986 -3.247 RESID 142 (L): H 7.423 7.423 8.319 -0.896 RESID 143 (A): N 128.382 128.382 127.795 0.587 RESID 143 (A): HA 4.474 4.474 4.493 -0.019 RESID 143 (A): C 175.685 175.685 177.832 -2.147 RESID 143 (A): CA 49.631 49.631 49.898 -0.267 RESID 143 (A): CB 19.847 19.847 19.830 0.017 RESID 143 (A): H 5.414 5.414 7.689 -2.275 RESID 144 (I): N 126.754 126.754 115.548 11.206 RESID 144 (I): HA 4.315 4.315 3.810 0.505 RESID 144 (I): C 173.725 173.725 175.274 -1.549 RESID 144 (I): CA 56.721 56.721 62.469 -5.748 RESID 144 (I): CB 37.630 37.630 38.063 -0.433 RESID 144 (I): H 8.849 8.849 8.102 0.747 RESID 145 (D): N 125.518 125.518 118.556 6.962 RESID 145 (D): HA 5.796 5.796 4.760 1.036 RESID 145 (D): C 176.830 176.830 175.873 0.957 RESID 145 (D): CA 52.553 52.553 53.536 -0.983 RESID 145 (D): CB 43.502 43.502 43.834 -0.332 RESID 145 (D): H 8.088 8.088 7.850 0.238 RESID 146 (E): N 125.475 125.475 120.340 5.135 RESID 146 (E): HA 4.663 4.663 4.891 -0.228 RESID 146 (E): C 177.132 177.132 175.349 1.783 RESID 146 (E): CA 56.273 56.273 56.553 -0.280 RESID 146 (E): CB 32.250 32.250 31.768 0.482 RESID 146 (E): H 8.390 8.390 8.819 -0.429 RESID 147 (D): N 120.137 120.137 116.045 4.092 RESID 147 (D): HA 4.567 4.567 4.750 -0.183 RESID 147 (D): C 178.126 178.126 174.960 3.166 RESID 147 (D): CA 58.001 58.001 54.907 3.094 RESID 147 (D): CB 43.250 43.250 43.046 0.204 RESID 147 (D): H 8.599 8.599 8.856 -0.257 RESID 148 (R): N 115.655 115.655 117.147 -1.492 RESID 148 (R): HA 4.698 4.698 4.313 0.385 RESID 148 (R): C 177.704 177.704 174.704 3.000 RESID 148 (R): CA 52.960 52.960 56.740 -3.780 RESID 148 (R): CB 30.814 30.814 32.941 -2.127 RESID 148 (R): H 9.762 9.762 8.546 1.216 RESID 149 (Q): N 116.313 116.313 116.598 -0.285 RESID 149 (Q): HA 5.299 5.299 4.852 0.447 RESID 149 (Q): C 175.142 175.142 173.758 1.384 RESID 149 (Q): CA 53.401 53.401 53.142 0.259 RESID 149 (Q): CB 30.841 30.841 31.530 -0.689 RESID 149 (Q): H 7.622 7.622 7.817 -0.195 RESID 150 (P): HA 4.681 4.681 4.825 -0.144 RESID 150 (P): C 179.483 179.483 176.807 2.676 RESID 150 (P): CA 65.326 65.326 62.938 2.388 RESID 150 (P): CB 30.652 30.652 30.997 -0.345 RESID 151 (E): N 122.981 122.981 121.777 1.204 RESID 151 (E): HA 4.401 4.401 4.129 0.272 RESID 151 (E): C 177.041 177.041 177.242 -0.201 RESID 151 (E): CA 58.398 58.398 58.763 -0.365 RESID 151 (E): CB 27.582 27.582 29.094 -1.512 RESID 151 (E): H 10.520 10.520 8.442 2.078 RESID 152 (L): N 120.119 120.119 118.659 1.460 RESID 152 (L): HA 4.691 4.691 4.699 -0.008 RESID 152 (L): C 177.222 177.222 177.527 -0.305 RESID 152 (L): CA 54.309 54.309 53.668 0.641 RESID 152 (L): CB 41.935 41.935 40.997 0.938 RESID 152 (L): H 7.589 7.589 7.995 -0.406 RESID 153 (T): N 119.637 119.637 117.854 1.783 RESID 153 (T): HA 3.592 3.592 3.801 -0.209 RESID 153 (T): C 174.178 174.178 175.880 -1.702 RESID 153 (T): CA 67.960 67.960 67.610 0.350 RESID 153 (T): CB 69.023 69.023 68.667 0.356 RESID 153 (T): H 7.469 7.469 7.609 -0.140 RESID 154 (A): N 123.665 123.665 122.131 1.534 RESID 154 (A): HA 3.888 3.888 4.031 -0.143 RESID 154 (A): C 180.417 180.417 179.349 1.068 RESID 154 (A): CA 56.538 56.538 55.157 1.381 RESID 154 (A): CB 17.222 17.222 18.417 -1.195 RESID 154 (A): H 9.077 9.077 8.588 0.489 RESID 155 (E): N 119.661 119.661 119.036 0.625 RESID 155 (E): HA 4.252 4.252 4.005 0.247 RESID 155 (E): C 178.518 178.518 179.222 -0.704 RESID 155 (E): CA 58.818 58.818 59.557 -0.739 RESID 155 (E): CB 29.707 29.707 29.214 0.493 RESID 155 (E): H 8.647 8.647 8.319 0.328 RESID 156 (R): N 120.739 120.739 119.709 1.030 RESID 156 (R): HA 4.218 4.218 3.899 0.319 RESID 156 (R): C 177.252 177.252 178.843 -1.591 RESID 156 (R): CA 60.469 60.469 59.280 1.189 RESID 156 (R): CB 31.023 31.023 30.039 0.984 RESID 156 (R): H 8.129 8.129 8.241 -0.112 RESID 157 (V): N 117.372 117.372 119.509 -2.137 RESID 157 (V): HA 3.319 3.319 3.614 -0.295 RESID 157 (V): C 177.192 177.192 178.043 -0.851 RESID 157 (V): CA 67.400 67.400 66.311 1.089 RESID 157 (V): CB 31.832 31.832 30.961 0.871 RESID 157 (V): H 8.578 8.578 8.405 0.173 RESID 158 (E): N 118.631 118.631 120.546 -1.915 RESID 158 (E): HA 4.197 4.197 3.980 0.217 RESID 158 (E): C 179.995 179.995 179.192 0.803 RESID 158 (E): CA 59.738 59.738 60.355 -0.617 RESID 158 (E): CB 29.177 29.177 29.371 -0.194 RESID 158 (E): H 8.046 8.046 8.461 -0.415 RESID 159 (K): N 118.860 118.860 119.750 -0.890 RESID 159 (K): HA 4.186 4.186 4.171 0.015 RESID 159 (K): C 179.844 179.844 178.973 0.871 RESID 159 (K): CA 59.995 59.995 59.989 0.006 RESID 159 (K): CB 33.692 33.692 32.639 1.053 RESID 159 (K): H 8.522 8.522 8.154 0.368 RESID 160 (W): N 125.100 125.100 122.336 2.764 RESID 160 (W): HA 4.370 4.370 4.589 -0.219 RESID 160 (W): C 178.006 178.006 177.904 0.102 RESID 160 (W): CA 62.814 62.814 61.969 0.845 RESID 160 (W): CB 28.792 28.792 29.414 -0.622 RESID 160 (W): H 9.076 9.076 8.400 0.676 RESID 161 (V): N 118.402 118.402 119.931 -1.529 RESID 161 (V): HA 3.370 3.370 3.194 0.176 RESID 161 (V): C 179.392 179.392 178.307 1.085 RESID 161 (V): CA 67.004 67.004 67.279 -0.275 RESID 161 (V): CB 30.350 30.350 31.341 -0.991 RESID 161 (V): H 9.024 9.024 8.944 0.080 RESID 162 (K): N 123.209 123.209 119.842 3.367 RESID 162 (K): HA 4.002 4.002 3.873 0.129 RESID 162 (K): C 178.759 178.759 179.156 -0.397 RESID 162 (K): CA 60.372 60.372 60.171 0.201 RESID 162 (K): CB 32.364 32.364 32.152 0.212 RESID 162 (K): H 7.820 7.820 8.108 -0.288 RESID 163 (Q): N 121.722 121.722 118.005 3.717 RESID 163 (Q): HA 4.190 4.190 4.056 0.134 RESID 163 (Q): C 179.935 179.935 178.694 1.241 RESID 163 (Q): CA 59.726 59.726 58.632 1.094 RESID 163 (Q): CB 29.022 29.022 28.873 0.149 RESID 163 (Q): H 8.126 8.126 7.777 0.349 RESID 164 (I): N 114.390 114.390 116.503 -2.113 RESID 164 (I): HA 3.990 3.990 3.582 0.408 RESID 164 (I): C 178.156 178.156 177.691 0.465 RESID 164 (I): CA 65.176 65.176 64.587 0.589 RESID 164 (I): CB 37.678 37.678 36.999 0.679 RESID 164 (I): H 9.110 9.110 8.169 0.940 RESID 165 (S): N 119.660 119.660 116.774 2.886 RESID 165 (S): HA 3.976 3.976 3.989 -0.013 RESID 165 (S): C 176.438 176.438 176.691 -0.253 RESID 165 (S): CA 63.180 63.180 62.872 0.308 RESID 165 (S): CB 62.383 62.383 62.693 -0.310 RESID 165 (S): H 8.278 8.278 8.296 -0.018 RESID 166 (E): N 122.290 122.290 121.269 1.021 RESID 166 (E): HA 4.210 4.210 4.133 0.076 RESID 166 (E): C 179.965 179.965 179.343 0.622 RESID 166 (E): CA 59.195 59.195 59.114 0.081 RESID 166 (E): CB 29.244 29.244 29.530 -0.287 RESID 166 (E): H 7.345 7.345 7.590 -0.245 RESID 167 (E): N 120.787 120.787 119.671 1.116 RESID 167 (E): HA 3.939 3.939 3.996 -0.057 RESID 167 (E): C 178.518 178.518 178.235 0.283 RESID 167 (E): CA 60.000 60.000 58.596 1.404 RESID 167 (E): CB 30.800 30.800 29.589 1.211 RESID 167 (E): H 8.413 8.413 7.650 0.763 RESID 168 (L): N 115.420 115.420 116.326 -0.906 RESID 168 (L): HA 4.137 4.137 4.196 -0.059 RESID 168 (L): C 175.896 175.896 175.907 -0.011 RESID 168 (L): CA 54.780 54.780 54.572 0.208 RESID 168 (L): CB 43.300 43.300 42.120 1.180 RESID 168 (L): H 8.553 8.553 7.844 0.709 RESID 169 (H): N 113.347 113.347 112.197 1.150 RESID 169 (H): HA 4.351 4.351 4.222 0.129 RESID 169 (H): C 175.835 175.835 175.786 0.049 RESID 169 (H): CA 56.273 56.273 57.199 -0.926 RESID 169 (H): CB 25.722 25.722 26.697 -0.975 RESID 169 (H): H 7.550 7.550 7.288 0.262 RESID 170 (L): N 117.250 117.250 117.416 -0.166 RESID 170 (L): HA 4.003 4.003 4.155 -0.152 RESID 170 (L): C 178.096 178.096 177.734 0.362 RESID 170 (L): CA 57.968 57.968 56.469 1.499 RESID 170 (L): CB 41.858 41.858 41.715 0.143 RESID 170 (L): H 8.069 8.069 7.894 0.175 RESID 171 (D): N 117.300 117.300 120.437 -3.137 RESID 171 (D): HA 4.335 4.335 4.212 0.123 RESID 171 (D): C 177.915 177.915 177.788 0.127 RESID 171 (D): CA 56.690 56.690 58.188 -1.498 RESID 171 (D): CB 40.060 40.060 40.779 -0.719 RESID 171 (D): H 8.732 8.732 8.441 0.291 RESID 172 (E): N 119.203 119.203 117.466 1.737 RESID 172 (E): HA 4.227 4.227 4.152 0.075 RESID 172 (E): C 178.277 178.277 177.906 0.371 RESID 172 (E): CA 58.132 58.132 58.617 -0.485 RESID 172 (E): CB 30.000 30.000 29.452 0.548 RESID 172 (E): H 7.804 7.804 8.390 -0.586 RESID 173 (I): N 119.519 119.519 117.296 2.223 RESID 173 (I): HA 4.053 4.053 4.103 -0.050 RESID 173 (I): C 178.006 178.006 178.221 -0.215 RESID 173 (I): CA 63.600 63.600 62.070 1.530 RESID 173 (I): CB 39.000 39.000 38.325 0.675 RESID 173 (I): H 7.787 7.787 7.654 0.133 RESID 174 (L): N 121.260 121.260 118.347 2.913 RESID 174 (L): HA 4.286 4.286 4.323 -0.037 RESID 174 (L): C 177.704 177.704 178.414 -0.710 RESID 174 (L): CA 56.273 56.273 57.374 -1.101 RESID 174 (L): CB 42.459 42.459 41.859 0.600 RESID 174 (L): H 8.241 8.241 8.186 0.055 RESID 175 (N): N 118.280 118.280 117.874 0.406 RESID 175 (N): HA 4.829 4.829 4.529 0.300 RESID 175 (N): C 173.846 173.846 175.719 -1.873 RESID 175 (N): CA 53.222 53.222 53.763 -0.541 RESID 175 (N): CB 39.271 39.271 39.209 0.062 RESID 175 (N): H 7.883 7.883 8.477 -0.594 N HA C CA CB H RESID 3 (I): 1.482 -0.051 0.379 1.841 0.240 -0.091 RESID 4 (T): -2.691 0.121 -1.053 0.296 -0.837 0.234 RESID 5 (G): 3.714 ----- -1.151 0.498 ----- 0.154 RESID 6 (I): -0.049 0.542 0.351 -0.808 0.021 -0.352 RESID 7 (F): 0.695 -0.282 -1.000 1.448 1.722 0.534 RESID 8 (F): 0.176 0.367 -2.592 -0.625 0.440 -0.377 RESID 9 (G): 3.413 ----- -0.235 0.168 ----- -1.218 RESID 10 (S): -3.038 -0.166 0.207 0.901 -0.840 0.167 RESID 11 (D): -16.111 0.397 1.767 -0.001 -1.353 2.255 RESID 12 (T): -1.547 0.400 -1.204 -2.694 -0.522 1.000 RESID 13 (G): 1.312 ----- 1.935 1.426 ----- -0.570 RESID 14 (N): 9.603 0.110 2.427 1.201 -1.598 2.527 RESID 15 (T): 8.636 0.290 0.315 1.410 -0.409 3.128 RESID 16 (E): -0.859 -0.583 -1.376 -0.145 -0.717 -1.335 RESID 17 (N): -0.349 -0.116 0.440 0.133 -0.655 0.251 RESID 18 (I): -0.950 -0.007 0.011 -0.076 -1.447 0.268 RESID 19 (A): 0.665 -0.168 -0.756 0.157 0.700 -0.163 RESID 20 (K): -2.209 -0.145 0.555 0.297 -0.212 -0.402 RESID 21 (M): 5.074 -0.081 1.040 0.130 1.756 0.295 RESID 22 (I): 1.948 -0.252 -0.067 -0.183 0.274 0.169 RESID 23 (Q): -0.476 -0.440 -1.316 0.225 -0.710 -0.323 RESID 24 (K): 0.264 -0.125 -0.801 0.573 0.419 -0.200 RESID 25 (Q): 0.457 -0.144 0.458 0.150 -0.294 -0.271 RESID 26 (L): 2.533 -0.226 0.549 1.548 0.031 0.121 RESID 27 (G): 2.310 ----- 1.579 -0.558 ----- 0.209 RESID 28 (K): 2.642 -0.085 -0.851 0.801 -0.387 0.182 RESID 29 (D): 2.544 -0.030 -1.236 -0.266 -0.974 0.640 RESID 30 (V): 0.386 -0.053 -0.074 0.446 -0.701 -0.109 RESID 31 (A): 3.577 0.294 0.339 -0.186 0.983 -0.110 RESID 32 (D): 0.284 -0.229 0.400 -0.538 -1.357 -0.581 RESID 33 (V): -3.465 -0.357 -1.020 -0.343 0.790 -0.195 RESID 34 (H): -0.662 -0.300 -1.021 -1.480 -0.719 -0.342 RESID 35 (D): 2.568 -0.415 2.504 -2.406 -0.046 0.029 RESID 36 (I): -20.755 0.452 -1.103 -3.195 2.155 1.585 RESID 37 (A): 1.866 0.241 0.283 -0.655 0.732 0.275 RESID 38 (K): -0.187 0.420 -0.606 -2.093 0.873 0.218 RESID 39 (S): -2.135 0.809 -3.051 -0.315 2.430 -0.223 RESID 40 (S): -2.432 0.429 -1.404 -2.075 3.433 0.859 RESID 41 (K): -0.553 -0.471 -0.948 1.290 1.022 0.175 RESID 42 (E): -0.084 -0.249 0.811 1.859 -0.700 0.241 RESID 43 (D): -1.456 -0.045 -0.766 0.983 -0.038 -0.055 RESID 44 (L): -0.472 -0.533 -0.777 1.738 0.998 -0.781 RESID 45 (E): -4.129 -0.381 -1.656 -0.245 0.927 -0.123 RESID 46 (A): -2.127 -0.044 -0.891 -0.031 0.171 -0.498 RESID 47 (Y): -0.931 0.224 0.058 -1.625 1.489 -0.135 RESID 48 (D): 0.519 0.012 -0.134 0.486 -0.947 0.584 RESID 49 (I): 0.125 0.111 0.783 0.316 -0.637 -0.098 RESID 50 (L): 2.002 0.531 -0.375 -0.634 1.838 0.245 RESID 51 (L): -0.160 0.816 0.482 -0.625 0.421 0.195 RESID 52 (L): -1.242 0.181 -2.198 -0.362 -2.352 -0.114 RESID 53 (G): -1.511 ----- 2.370 -0.291 ----- 0.019 RESID 54 (I): 0.653 0.691 ----- -0.624 1.533 0.730 RESID 55 (P): ----- 0.631 -1.602 -0.221 -0.457 ----- RESID 56 (T): -2.302 -0.384 -2.134 -0.045 -0.577 -1.534 RESID 57 (W): 4.746 -2.132 -2.862 -0.314 1.954 -0.003 RESID 58 (Y): -8.826 0.122 -1.103 0.501 -1.587 -2.991 RESID 59 (Y): -3.821 -0.404 1.499 1.826 -1.036 -0.577 RESID 60 (G): -2.257 ----- 0.673 1.050 ----- 0.000 RESID 61 (E): 1.990 -0.382 0.999 1.458 -2.950 0.002 RESID 62 (A): -2.874 -0.394 -0.516 0.104 1.250 0.144 RESID 63 (Q): -0.085 -0.179 -0.340 2.423 ----- -2.366 RESID 64 (C): 1.050 0.128 -1.067 -0.529 0.089 0.400 RESID 65 (D): 0.505 0.186 2.044 1.010 1.249 -1.318 RESID 66 (W): 3.217 -0.133 -0.460 1.443 0.253 -0.194 RESID 67 (D): 0.078 -0.008 1.960 0.567 1.814 0.264 RESID 68 (D): -2.169 -0.042 -0.338 -0.021 -0.291 0.086 RESID 69 (F): 1.348 -0.014 0.571 -0.578 1.774 0.129 RESID 70 (F): 2.617 0.678 -0.279 -2.349 -0.695 -0.052 RESID 71 (P): ----- -0.141 1.558 1.610 -0.255 ----- RESID 72 (T): 0.555 -0.375 0.008 1.420 -1.917 -0.030 RESID 73 (L): 0.872 -0.082 0.017 -0.104 1.687 0.081 RESID 74 (E): -5.251 -0.314 -1.086 -1.132 1.059 -0.394 RESID 75 (E): -1.436 0.001 0.370 0.067 0.246 -0.232 RESID 76 (I): 3.221 -0.169 0.100 1.294 -0.052 0.069 RESID 77 (D): 2.977 0.269 1.657 -0.675 -1.093 0.429 RESID 78 (F): 1.931 -0.531 0.282 2.280 -0.010 -0.241 RESID 79 (N): 2.190 -0.084 0.049 2.328 0.393 0.260 RESID 80 (G): 1.268 ----- -0.711 0.094 ----- 0.375 RESID 81 (K): -1.735 0.592 0.500 -0.607 -0.042 0.439 RESID 82 (L): 3.334 0.260 -0.510 -0.420 0.878 -0.367 RESID 83 (V): -0.356 0.546 -0.714 -0.812 0.416 -0.150 RESID 84 (A): 1.085 -0.282 -0.369 0.967 0.932 -0.009 RESID 85 (L): 3.867 0.127 -1.276 -0.280 0.146 2.284 RESID 86 (F): -2.923 -0.190 -0.244 -0.430 0.967 -0.038 RESID 87 (G): -1.827 ----- -1.368 0.506 ----- -0.045 RESID 88 (C): -1.414 1.244 1.219 -0.147 0.055 -3.071 RESID 89 (G): 2.101 ----- 1.192 1.333 ----- 0.434 RESID 90 (D): 4.156 0.920 1.216 -0.470 -0.410 0.164 RESID 91 (Q): 0.665 -0.543 -1.183 2.360 0.749 1.153 RESID 92 (E): -0.981 0.258 0.819 -0.537 -0.416 -0.144 RESID 93 (D): 1.857 -0.305 -1.364 0.468 -1.953 -0.909 RESID 94 (Y): -2.357 -0.191 -1.429 -1.190 -1.129 -1.939 RESID 95 (A): -1.448 0.069 1.395 1.251 2.200 -1.458 RESID 96 (E): 0.302 0.153 -1.141 -0.157 -0.152 0.709 RESID 97 (Y): 8.011 0.599 4.885 0.255 2.353 0.451 RESID 98 (F): 0.090 0.615 -0.825 -0.854 -0.541 0.161 RESID 99 (C): -2.258 -0.091 -0.302 2.943 -1.286 -0.102 RESID 100 (D): -4.955 -0.387 1.970 0.662 0.828 -0.995 RESID 101 (A): -2.502 -0.090 -0.609 0.506 0.161 1.046 RESID 102 (L): -3.590 -0.201 0.622 0.507 1.207 -0.506 RESID 103 (G): -0.178 ----- -0.138 -0.246 ----- -0.443 RESID 104 (T): 1.140 -0.132 0.588 -0.360 -0.707 -0.032 RESID 105 (I): -1.032 -0.042 0.391 1.546 0.242 0.373 RESID 106 (R): 5.247 -0.198 -1.405 0.228 -2.607 -0.171 RESID 107 (D): -1.113 -0.082 -0.397 -0.188 -0.965 0.189 RESID 108 (I): -0.093 -0.162 0.736 0.571 0.372 -0.413 RESID 109 (I): -6.309 -0.070 -0.047 -0.044 -0.308 -0.698 RESID 110 (E): 4.433 -0.242 0.472 2.260 -0.472 0.382 RESID 111 (P): ----- 0.312 -0.717 0.481 -0.545 ----- RESID 112 (R): -1.218 0.232 -0.809 0.246 0.691 -1.085 RESID 113 (G): 1.133 ----- 0.427 0.679 ----- -0.211 RESID 114 (A): -2.265 -0.474 -0.676 0.934 0.181 -0.527 RESID 115 (T): 0.569 -0.106 -0.273 -0.017 0.189 -0.968 RESID 116 (I): 0.740 0.208 0.956 1.956 0.459 -0.051 RESID 117 (V): 0.598 -0.065 -0.804 -0.464 -2.253 -0.075 RESID 118 (G): 2.781 ----- 1.433 2.049 ----- 0.682 RESID 119 (H): -0.561 -0.108 0.837 -1.161 -1.359 0.904 RESID 120 (W): -0.398 1.017 -0.098 -0.598 2.498 -0.328 RESID 121 (P): ----- 0.745 -0.237 0.566 0.136 ----- RESID 122 (T): -1.747 -0.032 0.371 -0.069 -0.094 -0.552 RESID 123 (A): 3.188 0.328 1.279 0.993 1.602 -1.144 RESID 124 (G): 7.929 ----- -0.830 0.759 ----- 0.800 RESID 125 (Y): -0.709 2.154 -0.921 -3.265 3.101 0.770 RESID 126 (H): 3.783 1.372 -0.713 -2.138 -0.401 2.027 RESID 127 (F): 1.474 0.606 -4.131 0.210 0.071 0.888 RESID 128 (E): 0.617 0.359 0.042 -1.239 1.687 -0.246 RESID 129 (A): 4.317 -0.047 -1.335 0.650 -0.004 1.215 RESID 130 (S): -5.071 -0.171 1.732 -0.510 0.482 -0.382 RESID 131 (K): 5.422 -0.192 -1.506 0.467 -0.271 0.693 RESID 132 (G): -0.541 ----- 0.004 0.671 ----- 0.653 RESID 133 (L): -2.001 0.466 0.715 -0.250 -0.974 -0.453 RESID 134 (A): -2.004 0.009 -0.573 -1.227 -0.371 0.132 RESID 135 (D): -0.216 -0.166 -0.246 -0.245 -2.916 0.601 RESID 136 (D): -6.557 0.178 -0.632 0.756 -0.193 -0.171 RESID 137 (D): -3.625 0.106 1.271 -0.283 0.282 0.008 RESID 138 (H): 0.543 0.319 1.418 0.973 -1.305 0.156 RESID 139 (F): 1.894 0.080 -0.352 0.603 2.556 0.351 RESID 140 (V): 3.607 -0.871 -2.543 -1.524 0.935 0.254 RESID 141 (G): -0.135 ----- -1.662 0.575 ----- -0.588 RESID 142 (L): -2.117 -1.017 -1.170 0.575 -3.247 -0.896 RESID 143 (A): 0.587 -0.019 -2.147 -0.267 0.017 -2.275 RESID 144 (I): 11.206 0.505 -1.549 -5.748 -0.433 0.747 RESID 145 (D): 6.962 1.036 0.957 -0.983 -0.332 0.238 RESID 146 (E): 5.135 -0.228 1.783 -0.280 0.482 -0.429 RESID 147 (D): 4.092 -0.183 3.166 3.094 0.204 -0.257 RESID 148 (R): -1.492 0.385 3.000 -3.780 -2.127 1.216 RESID 149 (Q): -0.285 0.447 1.384 0.259 -0.689 -0.195 RESID 150 (P): ----- -0.144 2.676 2.388 -0.345 ----- RESID 151 (E): 1.204 0.272 -0.201 -0.365 -1.512 2.078 RESID 152 (L): 1.460 -0.008 -0.305 0.641 0.938 -0.406 RESID 153 (T): 1.783 -0.209 -1.702 0.350 0.356 -0.140 RESID 154 (A): 1.534 -0.143 1.068 1.381 -1.195 0.489 RESID 155 (E): 0.625 0.247 -0.704 -0.739 0.493 0.328 RESID 156 (R): 1.030 0.319 -1.591 1.189 0.984 -0.112 RESID 157 (V): -2.137 -0.295 -0.851 1.089 0.871 0.173 RESID 158 (E): -1.915 0.217 0.803 -0.617 -0.194 -0.415 RESID 159 (K): -0.890 0.015 0.871 0.006 1.053 0.368 RESID 160 (W): 2.764 -0.219 0.102 0.845 -0.622 0.676 RESID 161 (V): -1.529 0.176 1.085 -0.275 -0.991 0.080 RESID 162 (K): 3.367 0.129 -0.397 0.201 0.212 -0.288 RESID 163 (Q): 3.717 0.134 1.241 1.094 0.149 0.349 RESID 164 (I): -2.113 0.408 0.465 0.589 0.679 0.940 RESID 165 (S): 2.886 -0.013 -0.253 0.308 -0.310 -0.018 RESID 166 (E): 1.021 0.076 0.622 0.081 -0.287 -0.245 RESID 167 (E): 1.116 -0.057 0.283 1.404 1.211 0.763 RESID 168 (L): -0.906 -0.059 -0.011 0.208 1.180 0.709 RESID 169 (H): 1.150 0.129 0.049 -0.926 -0.975 0.262 RESID 170 (L): -0.166 -0.152 0.362 1.499 0.143 0.175 RESID 171 (D): -3.137 0.123 0.127 -1.498 -0.719 0.291 RESID 172 (E): 1.737 0.075 0.371 -0.485 0.548 -0.586 RESID 173 (I): 2.223 -0.050 -0.215 1.530 0.675 0.133 RESID 174 (L): 2.913 -0.037 -0.710 -1.101 0.600 0.055 RESID 175 (N): 0.406 0.300 -1.873 -0.541 0.062 -0.594 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 168 Average Difference: -0.258 +/- 3.572 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 189 Average Difference: -0.060 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 173 Average Difference: 0.072 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 174 Average Difference: -0.131 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 158 Average Difference: -0.057 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.822 ppm Count: 168 Average Difference: -0.023 +/- 0.824 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.752 -0.500 RESID 2 (A): C 174.479 174.479 177.982 -3.503 RESID 2 (A): CA 53.468 53.468 51.751 1.717 RESID 2 (A): CB 19.167 19.167 20.021 -0.854 RESID 3 (I): N 116.571 116.571 115.498 1.073 RESID 3 (I): HA 4.545 4.545 4.423 0.122 RESID 3 (I): C 175.806 175.806 175.976 -0.170 RESID 3 (I): CA 63.195 63.195 62.117 1.078 RESID 3 (I): CB 39.410 39.410 38.775 0.635 RESID 3 (I): H 8.456 8.456 8.119 0.337 RESID 4 (T): N 115.734 115.734 118.521 -2.787 RESID 4 (T): HA 5.124 5.124 5.225 -0.101 RESID 4 (T): C 172.410 172.410 173.791 -1.381 RESID 4 (T): CA 61.724 61.724 61.563 0.161 RESID 4 (T): CB 70.059 70.059 70.416 -0.357 RESID 4 (T): H 8.244 8.244 8.251 -0.007 RESID 5 (G): N 116.016 116.016 112.478 3.538 RESID 5 (G): C 171.077 171.077 172.180 -1.103 RESID 5 (G): CA 43.509 43.509 43.181 0.328 RESID 5 (G): H 8.554 8.554 8.943 -0.389 RESID 6 (I): N 126.504 126.504 126.608 -0.104 RESID 6 (I): HA 5.451 5.451 4.927 0.524 RESID 6 (I): C 175.245 175.245 174.950 0.295 RESID 6 (I): CA 59.918 59.918 60.499 -0.581 RESID 6 (I): CB 38.208 38.208 38.035 0.173 RESID 6 (I): H 8.719 8.719 8.996 -0.277 RESID 7 (F): N 127.559 127.559 126.766 0.793 RESID 7 (F): HA 5.613 5.613 5.148 0.465 RESID 7 (F): C 174.634 174.634 175.352 -0.718 RESID 7 (F): CA 55.663 55.663 56.745 -1.082 RESID 7 (F): CB 41.688 41.688 40.191 1.497 RESID 7 (F): H 9.609 9.609 9.607 0.002 RESID 8 (F): N 120.006 120.006 120.236 -0.230 RESID 8 (F): HA 6.224 6.224 5.382 0.842 RESID 8 (F): C 171.212 171.212 174.282 -3.070 RESID 8 (F): CA 54.679 54.679 55.183 -0.504 RESID 8 (F): CB 43.521 43.521 42.138 1.383 RESID 8 (F): H 8.545 8.545 8.839 -0.294 RESID 9 (G): N 109.650 109.650 110.004 -0.354 RESID 9 (G): C 172.512 172.512 172.755 -0.243 RESID 9 (G): CA 44.318 44.318 43.696 0.622 RESID 9 (G): H 7.701 7.701 7.708 -0.007 RESID 10 (S): N 115.953 115.953 115.539 0.414 RESID 10 (S): HA 5.001 5.001 4.696 0.305 RESID 10 (S): C 173.439 173.439 173.042 0.397 RESID 10 (S): CA 58.308 58.308 57.904 0.404 RESID 10 (S): CB 66.423 66.423 66.549 -0.126 RESID 10 (S): H 8.634 8.634 7.958 0.676 RESID 11 (D): N 104.000 104.000 120.552 -16.552 RESID 11 (D): HA 4.974 4.974 4.609 0.365 RESID 11 (D): C 179.108 179.108 176.778 2.330 RESID 11 (D): CA 55.549 55.549 55.348 0.201 RESID 11 (D): CB 40.100 40.100 40.911 -0.811 RESID 11 (D): H 11.201 11.201 8.660 2.541 RESID 12 (T): N 112.000 112.000 112.308 -0.308 RESID 12 (T): HA 4.804 4.804 4.432 0.372 RESID 12 (T): C 175.080 175.080 175.120 -0.040 RESID 12 (T): CA 60.237 60.237 61.650 -1.413 RESID 12 (T): CB 68.567 68.567 69.487 -0.921 RESID 12 (T): H 9.311 9.311 8.047 1.264 RESID 13 (G): N 112.221 112.221 109.977 2.244 RESID 13 (G): C 176.690 176.690 175.752 0.938 RESID 13 (G): CA 46.300 46.300 45.794 0.506 RESID 13 (G): H 8.000 8.000 8.066 -0.066 RESID 14 (N): N 128.520 128.520 118.767 9.753 RESID 14 (N): HA 4.626 4.626 4.389 0.237 RESID 14 (N): C 178.888 178.888 176.771 2.117 RESID 14 (N): CA 57.064 57.064 55.162 1.902 RESID 14 (N): CB 36.834 36.834 38.477 -1.643 RESID 14 (N): H 11.112 11.112 8.633 2.479 RESID 15 (T): N 122.550 122.550 116.773 5.777 RESID 15 (T): HA 4.369 4.369 4.045 0.324 RESID 15 (T): C 176.786 176.786 175.333 1.453 RESID 15 (T): CA 67.325 67.325 65.524 1.801 RESID 15 (T): CB 67.961 67.961 68.493 -0.532 RESID 15 (T): H 11.327 11.327 7.689 3.638 RESID 16 (E): N 120.578 120.578 121.950 -1.372 RESID 16 (E): HA 2.287 2.287 2.439 -0.152 RESID 16 (E): C 176.642 176.642 177.758 -1.116 RESID 16 (E): CA 59.069 59.069 59.338 -0.269 RESID 16 (E): CB 28.377 28.377 29.112 -0.735 RESID 16 (E): H 6.590 6.590 7.865 -1.275 RESID 17 (N): N 118.000 118.000 118.052 -0.052 RESID 17 (N): HA 4.310 4.310 4.426 -0.116 RESID 17 (N): C 178.255 178.255 177.684 0.571 RESID 17 (N): CA 56.301 56.301 55.779 0.522 RESID 17 (N): CB 37.638 37.638 37.933 -0.295 RESID 17 (N): H 7.705 7.705 7.560 0.145 RESID 18 (I): N 119.430 119.430 120.020 -0.590 RESID 18 (I): HA 3.652 3.652 3.614 0.038 RESID 18 (I): C 177.564 177.564 177.634 -0.070 RESID 18 (I): CA 62.500 62.500 63.352 -0.852 RESID 18 (I): CB 34.551 34.551 36.474 -1.923 RESID 18 (I): H 8.141 8.141 7.336 0.805 RESID 19 (A): N 123.208 123.208 122.942 0.266 RESID 19 (A): HA 3.669 3.669 3.768 -0.099 RESID 19 (A): C 178.888 178.888 179.363 -0.475 RESID 19 (A): CA 55.655 55.655 55.461 0.194 RESID 19 (A): CB 18.815 18.815 18.167 0.648 RESID 19 (A): H 8.304 8.304 8.376 -0.072 RESID 20 (K): N 116.460 116.460 119.003 -2.543 RESID 20 (K): HA 3.816 3.816 3.974 -0.158 RESID 20 (K): C 179.666 179.666 179.147 0.519 RESID 20 (K): CA 59.822 59.822 59.457 0.365 RESID 20 (K): CB 32.098 32.098 32.349 -0.251 RESID 20 (K): H 7.722 7.722 8.099 -0.377 RESID 21 (M): N 123.880 123.880 118.373 5.507 RESID 21 (M): HA 3.946 3.946 4.033 -0.087 RESID 21 (M): C 179.435 179.435 178.491 0.944 RESID 21 (M): CA 59.662 59.662 59.422 0.240 RESID 21 (M): CB 34.262 34.262 32.559 1.703 RESID 21 (M): H 8.336 8.336 8.110 0.226 RESID 22 (I): N 122.065 122.065 120.328 1.737 RESID 22 (I): HA 3.245 3.245 3.530 -0.285 RESID 22 (I): C 177.592 177.592 177.569 0.023 RESID 22 (I): CA 65.724 65.724 65.870 -0.145 RESID 22 (I): CB 37.677 37.677 37.385 0.292 RESID 22 (I): H 8.500 8.500 8.142 0.358 RESID 23 (Q): N 119.264 119.264 120.090 -0.826 RESID 23 (Q): HA 3.444 3.444 3.856 -0.412 RESID 23 (Q): C 177.017 177.017 178.305 -1.288 RESID 23 (Q): CA 59.691 59.691 59.431 0.260 RESID 23 (Q): CB 27.848 27.848 28.627 -0.778 RESID 23 (Q): H 7.985 7.985 8.313 -0.328 RESID 24 (K): N 118.970 118.970 118.409 0.561 RESID 24 (K): HA 3.920 3.920 4.033 -0.113 RESID 24 (K): C 178.427 178.427 179.422 -0.995 RESID 24 (K): CA 59.160 59.160 58.635 0.525 RESID 24 (K): CB 32.364 32.364 31.887 0.477 RESID 24 (K): H 7.942 7.942 8.214 -0.272 RESID 25 (Q): N 118.400 118.400 118.088 0.312 RESID 25 (Q): HA 4.003 4.003 4.113 -0.110 RESID 25 (Q): C 178.226 178.226 178.186 0.040 RESID 25 (Q): CA 58.083 58.083 57.983 0.100 RESID 25 (Q): CB 28.910 28.910 28.881 0.029 RESID 25 (Q): H 7.636 7.636 7.514 0.122 RESID 26 (L): N 119.080 119.080 116.373 2.707 RESID 26 (L): HA 4.019 4.019 4.142 -0.123 RESID 26 (L): C 177.247 177.247 177.270 -0.023 RESID 26 (L): CA 57.069 57.069 56.164 0.904 RESID 26 (L): CB 43.149 43.149 42.739 0.410 RESID 26 (L): H 8.098 8.098 8.048 0.050 RESID 27 (G): N 107.750 107.750 104.852 2.898 RESID 27 (G): C 175.231 175.231 174.577 0.654 RESID 27 (G): CA 44.060 44.060 44.451 -0.391 RESID 27 (G): H 8.050 8.050 7.819 0.231 RESID 28 (K): N 125.187 125.187 122.585 2.602 RESID 28 (K): HA 4.223 4.223 4.222 0.001 RESID 28 (K): C 176.372 176.372 177.012 -0.640 RESID 28 (K): CA 58.929 58.929 58.063 0.866 RESID 28 (K): CB 32.098 32.098 32.450 -0.352 RESID 28 (K): H 8.786 8.786 8.546 0.240 RESID 29 (D): N 115.960 115.960 116.893 -0.933 RESID 29 (D): HA 4.575 4.575 4.499 0.076 RESID 29 (D): C 176.437 176.437 177.241 -0.804 RESID 29 (D): CA 55.210 55.210 56.365 -1.155 RESID 29 (D): CB 39.802 39.802 40.931 -1.129 RESID 29 (D): H 8.919 8.919 8.330 0.589 RESID 30 (V): N 120.609 120.609 118.072 2.537 RESID 30 (V): HA 4.056 4.056 3.972 0.084 RESID 30 (V): C 174.656 174.656 174.805 -0.149 RESID 30 (V): CA 63.720 63.720 63.473 0.247 RESID 30 (V): CB 32.838 32.838 32.709 0.129 RESID 30 (V): H 7.573 7.573 7.472 0.101 RESID 31 (A): N 123.100 123.100 119.364 3.736 RESID 31 (A): HA 5.531 5.531 5.291 0.240 RESID 31 (A): C 175.174 175.174 174.652 0.522 RESID 31 (A): CA 50.162 50.162 50.305 -0.143 RESID 31 (A): CB 23.331 23.331 22.746 0.585 RESID 31 (A): H 7.951 7.951 8.071 -0.120 RESID 32 (D): N 121.576 121.576 120.256 1.320 RESID 32 (D): HA 4.869 4.869 4.980 -0.111 RESID 32 (D): C 174.771 174.771 174.684 0.087 RESID 32 (D): CA 52.412 52.412 51.946 0.466 RESID 32 (D): CB 43.787 43.787 44.977 -1.190 RESID 32 (D): H 8.175 8.175 8.583 -0.408 RESID 33 (V): N 120.428 120.428 123.588 -3.160 RESID 33 (V): HA 4.657 4.657 4.630 0.027 RESID 33 (V): C 174.252 174.252 174.977 -0.725 RESID 33 (V): CA 61.303 61.303 62.489 -1.187 RESID 33 (V): CB 33.876 33.876 32.842 1.034 RESID 33 (V): H 8.397 8.397 8.295 0.102 RESID 34 (H): N 125.285 125.285 125.619 -0.334 RESID 34 (H): HA 4.553 4.553 4.844 -0.291 RESID 34 (H): C 171.920 171.920 172.427 -0.507 RESID 34 (H): CA 53.571 53.571 55.088 -1.517 RESID 34 (H): CB 33.420 33.420 34.082 -0.662 RESID 34 (H): H 8.945 8.945 9.212 -0.267 RESID 35 (D): N 124.120 124.120 120.651 3.469 RESID 35 (D): HA 3.297 3.297 4.884 -1.587 RESID 35 (D): C 179.780 179.780 176.082 3.698 RESID 35 (D): CA 51.756 51.756 52.713 -0.957 RESID 35 (D): CB 41.396 41.396 42.650 -1.254 RESID 35 (D): H 8.589 8.589 8.738 -0.149 RESID 36 (I): N 106.681 106.681 126.109 -19.428 RESID 36 (I): HA 3.554 3.554 3.399 0.155 RESID 36 (I): C 175.404 175.404 176.032 -0.628 RESID 36 (I): CA 59.350 59.350 61.944 -2.594 RESID 36 (I): CB 39.271 39.271 37.119 2.152 RESID 36 (I): H 9.705 9.705 8.769 0.936 RESID 37 (A): N 123.095 123.095 119.822 3.273 RESID 37 (A): HA 4.089 4.089 4.059 0.030 RESID 37 (A): C 178.140 178.140 178.151 -0.011 RESID 37 (A): CA 53.616 53.616 54.216 -0.600 RESID 37 (A): CB 19.346 19.346 19.026 0.320 RESID 37 (A): H 8.261 8.261 7.825 0.436 RESID 38 (K): N 115.312 115.312 116.422 -1.110 RESID 38 (K): HA 4.611 4.611 4.410 0.201 RESID 38 (K): C 176.498 176.498 177.208 -0.710 RESID 38 (K): CA 54.147 54.147 56.105 -1.958 RESID 38 (K): CB 33.426 33.426 33.677 -0.251 RESID 38 (K): H 7.437 7.437 8.024 -0.587 RESID 39 (S): N 115.623 115.623 117.076 -1.453 RESID 39 (S): HA 5.019 5.019 4.344 0.675 RESID 39 (S): C 171.402 171.402 174.217 -2.815 RESID 39 (S): CA 58.929 58.929 59.456 -0.527 RESID 39 (S): CB 65.538 65.538 63.566 1.972 RESID 39 (S): H 7.051 7.051 7.591 -0.540 RESID 40 (S): N 118.860 118.860 115.173 3.687 RESID 40 (S): HA 5.025 5.025 4.982 0.043 RESID 40 (S): C 174.741 174.741 174.880 -0.139 RESID 40 (S): CA 56.003 56.003 56.726 -0.723 RESID 40 (S): CB 67.416 67.416 66.472 0.944 RESID 40 (S): H 9.377 9.377 7.949 1.428 RESID 41 (K): N 122.504 122.504 122.409 0.095 RESID 41 (K): HA 3.738 3.738 4.060 -0.322 RESID 41 (K): C 177.391 177.391 178.536 -1.145 RESID 41 (K): CA 60.973 60.973 59.684 1.289 RESID 41 (K): CB 33.307 33.307 32.361 0.946 RESID 41 (K): H 9.098 9.098 8.960 0.138 RESID 42 (E): N 115.836 115.836 115.514 0.322 RESID 42 (E): HA 4.128 4.128 4.374 -0.246 RESID 42 (E): C 178.773 178.773 178.069 0.704 RESID 42 (E): CA 59.992 59.992 58.271 1.721 RESID 42 (E): CB 28.644 28.644 29.469 -0.825 RESID 42 (E): H 8.839 8.839 8.495 0.344 RESID 43 (D): N 119.589 119.589 120.336 -0.747 RESID 43 (D): HA 4.486 4.486 4.517 -0.031 RESID 43 (D): C 177.564 177.564 178.733 -1.169 RESID 43 (D): CA 57.601 57.601 56.785 0.817 RESID 43 (D): CB 40.806 40.806 40.897 -0.091 RESID 43 (D): H 7.794 7.794 7.465 0.329 RESID 44 (L): N 118.745 118.745 120.207 -1.462 RESID 44 (L): HA 3.971 3.971 4.377 -0.406 RESID 44 (L): C 178.600 178.600 179.192 -0.592 RESID 44 (L): CA 59.882 59.882 58.244 1.638 RESID 44 (L): CB 42.724 42.724 41.533 1.191 RESID 44 (L): H 6.854 6.854 8.239 -1.385 RESID 45 (E): N 114.280 114.280 117.248 -2.968 RESID 45 (E): HA 3.627 3.627 4.073 -0.446 RESID 45 (E): C 176.988 176.988 177.849 -0.861 RESID 45 (E): CA 58.676 58.676 58.447 0.229 RESID 45 (E): CB 30.238 30.238 29.168 1.070 RESID 45 (E): H 7.571 7.571 7.914 -0.343 RESID 46 (A): N 118.860 118.860 121.183 -2.323 RESID 46 (A): HA 4.038 4.038 4.104 -0.066 RESID 46 (A): C 176.901 176.901 177.913 -1.012 RESID 46 (A): CA 53.319 53.319 53.027 0.292 RESID 46 (A): CB 19.081 19.081 18.843 0.238 RESID 46 (A): H 7.026 7.026 7.308 -0.282 RESID 47 (Y): N 115.674 115.674 116.666 -0.992 RESID 47 (Y): HA 4.731 4.731 4.476 0.255 RESID 47 (Y): C 175.807 175.807 175.738 0.069 RESID 47 (Y): CA 57.607 57.607 59.546 -1.939 RESID 47 (Y): CB 41.662 41.662 39.667 1.995 RESID 47 (Y): H 7.277 7.277 7.383 -0.106 RESID 48 (D): N 121.598 121.598 120.544 1.054 RESID 48 (D): HA 4.908 4.908 4.973 -0.065 RESID 48 (D): C 175.030 175.030 175.398 -0.368 RESID 48 (D): CA 55.208 55.208 54.704 0.504 RESID 48 (D): CB 41.646 41.646 43.154 -1.508 RESID 48 (D): H 9.546 9.546 8.701 0.845 RESID 49 (I): N 119.608 119.608 120.713 -1.105 RESID 49 (I): HA 5.294 5.294 5.063 0.231 RESID 49 (I): C 175.059 175.059 174.503 0.556 RESID 49 (I): CA 60.530 60.530 60.447 0.083 RESID 49 (I): CB 40.068 40.068 40.192 -0.124 RESID 49 (I): H 7.331 7.331 8.167 -0.836 RESID 50 (L): N 127.901 127.901 127.452 0.449 RESID 50 (L): HA 5.660 5.660 5.203 0.457 RESID 50 (L): C 174.598 174.598 175.174 -0.576 RESID 50 (L): CA 52.819 52.819 53.422 -0.603 RESID 50 (L): CB 48.037 48.037 43.193 4.844 RESID 50 (L): H 9.095 9.095 9.176 -0.081 RESID 51 (L): N 123.440 123.440 126.213 -2.773 RESID 51 (L): HA 6.032 6.032 5.441 0.591 RESID 51 (L): C 175.894 175.894 175.451 0.443 RESID 51 (L): CA 53.311 53.311 54.168 -0.857 RESID 51 (L): CB 44.318 44.318 44.482 -0.164 RESID 51 (L): H 9.275 9.275 9.529 -0.254 RESID 52 (L): N 123.320 123.320 125.298 -1.978 RESID 52 (L): HA 5.656 5.656 5.303 0.353 RESID 52 (L): C 173.763 173.763 175.831 -2.068 RESID 52 (L): CA 52.877 52.877 53.566 -0.688 RESID 52 (L): CB 41.486 41.486 43.728 -2.242 RESID 52 (L): H 9.024 9.024 9.091 -0.067 RESID 53 (G): N 110.739 110.739 111.745 -1.006 RESID 53 (G): C 174.530 174.530 171.407 3.123 RESID 53 (G): CA 42.989 42.989 42.868 0.121 RESID 53 (G): H 9.283 9.283 9.164 0.119 RESID 54 (I): N 126.032 126.032 123.350 2.682 RESID 54 (I): HA 5.206 5.206 4.151 1.055 RESID 54 (I): CA 56.007 56.007 56.958 -0.951 RESID 54 (I): CB 42.990 42.990 41.993 0.997 RESID 54 (I): H 9.136 9.136 8.520 0.616 RESID 55 (P): HA 5.317 5.317 4.758 0.559 RESID 55 (P): C 174.771 174.771 176.506 -1.735 RESID 55 (P): CA 61.748 61.748 62.065 -0.317 RESID 55 (P): CB 33.014 33.014 32.327 0.687 RESID 56 (T): N 113.710 113.710 119.016 -5.306 RESID 56 (T): HA 4.582 4.582 4.719 -0.137 RESID 56 (T): C 171.719 171.719 173.944 -2.225 RESID 56 (T): CA 62.383 62.383 63.054 -0.671 RESID 56 (T): CB 69.692 69.692 70.423 -0.731 RESID 56 (T): H 6.599 6.599 8.027 -1.428 RESID 57 (W): N 130.050 130.050 125.254 4.796 RESID 57 (W): HA 2.626 2.626 4.494 -1.868 RESID 57 (W): C 172.611 172.611 175.628 -3.017 RESID 57 (W): CA 56.275 56.275 56.873 -0.598 RESID 57 (W): CB 34.754 34.754 31.742 3.012 RESID 57 (W): H 8.865 8.865 8.898 -0.033 RESID 58 (Y): N 112.793 112.793 114.224 -1.431 RESID 58 (Y): HA 4.216 4.216 3.856 0.360 RESID 58 (Y): C 173.619 173.619 174.041 -0.422 RESID 58 (Y): CA 59.200 59.200 60.995 -1.795 RESID 58 (Y): CB 36.200 36.200 37.079 -0.879 RESID 58 (Y): H 5.730 5.730 7.869 -2.139 RESID 59 (Y): N 112.220 112.220 119.535 -7.315 RESID 59 (Y): HA 3.395 3.395 4.146 -0.751 RESID 59 (Y): C 175.865 175.865 175.101 0.764 RESID 59 (Y): CA 59.460 59.460 57.323 2.137 RESID 59 (Y): CB 33.610 33.610 39.144 -5.534 RESID 59 (Y): H 7.661 7.661 7.763 -0.102 RESID 60 (G): N 104.550 104.550 110.672 -6.122 RESID 60 (G): C 174.483 174.483 174.026 0.457 RESID 60 (G): CA 46.178 46.178 45.591 0.587 RESID 60 (G): H 8.142 8.142 8.442 -0.300 RESID 61 (E): N 120.991 120.991 118.410 2.581 RESID 61 (E): HA 4.438 4.438 4.858 -0.420 RESID 61 (E): C 175.548 175.548 175.227 0.321 RESID 61 (E): CA 55.476 55.476 54.179 1.297 RESID 61 (E): CB 30.500 30.500 34.066 -3.566 RESID 61 (E): H 8.307 8.307 8.014 0.293 RESID 62 (A): N 122.750 122.750 124.414 -1.664 RESID 62 (A): HA 4.206 4.206 4.508 -0.302 RESID 62 (A): C 176.671 176.671 177.481 -0.810 RESID 62 (A): CA 51.810 51.810 51.975 -0.165 RESID 62 (A): CB 21.206 21.206 20.078 1.128 RESID 62 (A): H 8.722 8.722 8.613 0.109 RESID 63 (Q): N 120.579 120.579 117.871 2.708 RESID 63 (Q): HA 3.886 3.886 4.298 -0.412 RESID 63 (Q): C 176.757 176.757 177.367 -0.610 RESID 63 (Q): CA 57.609 57.609 55.679 1.930 RESID 63 (Q): H 6.302 6.302 8.621 -2.319 RESID 64 (C): N 125.487 125.487 121.235 4.252 RESID 64 (C): HA 4.111 4.111 4.047 0.064 RESID 64 (C): C 174.972 174.972 176.488 -1.516 RESID 64 (C): CA 61.489 61.489 62.352 -0.863 RESID 64 (C): CB 27.582 27.582 27.740 -0.158 RESID 64 (C): H 9.091 9.091 8.739 0.352 RESID 65 (D): N 120.298 120.298 119.145 1.153 RESID 65 (D): HA 4.399 4.399 4.427 -0.028 RESID 65 (D): C 179.000 179.000 178.281 0.719 RESID 65 (D): CA 58.132 58.132 57.754 0.378 RESID 65 (D): CB 41.223 41.223 40.468 0.755 RESID 65 (D): H 7.093 7.093 8.571 -1.478 RESID 66 (W): N 122.608 122.608 120.803 1.805 RESID 66 (W): HA 4.216 4.216 4.071 0.145 RESID 66 (W): C 176.930 176.930 177.604 -0.674 RESID 66 (W): CA 60.523 60.523 59.026 1.497 RESID 66 (W): CB 29.961 29.961 29.416 0.545 RESID 66 (W): H 7.394 7.394 7.606 -0.212 RESID 67 (D): N 118.860 118.860 118.340 0.520 RESID 67 (D): HA 3.525 3.525 3.756 -0.231 RESID 67 (D): C 179.579 179.579 177.701 1.878 RESID 67 (D): CA 57.341 57.341 57.014 0.327 RESID 67 (D): CB 42.400 42.400 40.740 1.660 RESID 67 (D): H 8.087 8.087 7.931 0.156 RESID 68 (D): N 116.220 116.220 118.462 -2.242 RESID 68 (D): HA 4.356 4.356 4.439 -0.083 RESID 68 (D): C 176.873 176.873 176.955 -0.082 RESID 68 (D): CA 56.255 56.255 55.991 0.264 RESID 68 (D): CB 40.807 40.807 41.136 -0.329 RESID 68 (D): H 8.056 8.056 8.062 -0.006 RESID 69 (F): N 120.493 120.493 117.897 2.596 RESID 69 (F): HA 4.363 4.363 4.352 0.011 RESID 69 (F): C 177.103 177.103 176.184 0.919 RESID 69 (F): CA 58.929 58.929 59.286 -0.357 RESID 69 (F): CB 41.530 41.530 40.051 1.479 RESID 69 (F): H 7.659 7.659 7.337 0.322 RESID 70 (F): N 122.293 122.293 119.839 2.454 RESID 70 (F): HA 5.018 5.018 4.246 0.772 RESID 70 (F): C 174.396 174.396 174.656 -0.260 RESID 70 (F): CA 59.123 59.123 61.428 -2.305 RESID 70 (F): CB 34.755 34.755 35.445 -0.690 RESID 70 (F): H 8.197 8.197 8.170 0.027 RESID 71 (P): HA 4.398 4.398 4.355 0.043 RESID 71 (P): C 179.118 179.118 177.409 1.709 RESID 71 (P): CA 66.367 66.367 64.932 1.435 RESID 71 (P): CB 30.930 30.930 31.100 -0.170 RESID 72 (T): N 114.461 114.461 114.005 0.456 RESID 72 (T): HA 3.816 3.816 4.025 -0.209 RESID 72 (T): C 176.498 176.498 176.619 -0.121 RESID 72 (T): CA 65.803 65.803 64.487 1.316 RESID 72 (T): CB 67.203 67.203 68.423 -1.220 RESID 72 (T): H 7.534 7.534 7.650 -0.116 RESID 73 (L): N 124.812 124.812 123.437 1.375 RESID 73 (L): HA 4.090 4.090 4.108 -0.018 RESID 73 (L): C 177.996 177.996 177.319 0.677 RESID 73 (L): CA 58.151 58.151 57.797 0.354 RESID 73 (L): CB 43.786 43.786 42.162 1.624 RESID 73 (L): H 8.123 8.123 8.092 0.031 RESID 74 (E): N 111.877 111.877 114.596 -2.719 RESID 74 (E): HA 3.825 3.825 4.222 -0.397 RESID 74 (E): C 176.930 176.930 177.170 -0.240 RESID 74 (E): CA 57.675 57.675 57.813 -0.138 RESID 74 (E): CB 30.021 30.021 29.372 0.649 RESID 74 (E): H 7.933 7.933 7.649 0.284 RESID 75 (E): N 116.571 116.571 118.056 -1.485 RESID 75 (E): HA 4.347 4.347 4.305 0.042 RESID 75 (E): C 177.045 177.045 176.840 0.205 RESID 75 (E): CA 56.026 56.026 56.483 -0.456 RESID 75 (E): CB 30.509 30.509 30.710 -0.201 RESID 75 (E): H 7.659 7.659 7.908 -0.249 RESID 76 (I): N 123.080 123.080 120.941 2.139 RESID 76 (I): HA 3.777 3.777 3.714 0.063 RESID 76 (I): C 174.656 174.656 174.173 0.483 RESID 76 (I): CA 62.074 62.074 62.272 -0.198 RESID 76 (I): CB 39.005 39.005 38.574 0.431 RESID 76 (I): H 7.468 7.468 7.492 -0.024 RESID 77 (D): N 126.540 126.540 122.374 4.166 RESID 77 (D): HA 4.813 4.813 4.607 0.206 RESID 77 (D): C 176.614 176.614 174.756 1.858 RESID 77 (D): CA 53.141 53.141 53.258 -0.117 RESID 77 (D): CB 40.865 40.865 42.898 -2.033 RESID 77 (D): H 8.605 8.605 8.205 0.400 RESID 78 (F): N 124.583 124.583 121.621 2.962 RESID 78 (F): HA 4.160 4.160 4.700 -0.540 RESID 78 (F): C 175.347 175.347 175.287 0.060 RESID 78 (F): CA 59.142 59.142 56.542 2.600 RESID 78 (F): CB 40.168 40.168 40.087 0.082 RESID 78 (F): H 8.053 8.053 8.157 -0.104 RESID 79 (N): N 121.321 121.321 120.684 0.637 RESID 79 (N): HA 4.517 4.517 4.508 0.009 RESID 79 (N): C 176.815 176.815 176.634 0.181 RESID 79 (N): CA 56.452 56.452 55.314 1.138 RESID 79 (N): CB 38.739 38.739 38.188 0.551 RESID 79 (N): H 8.695 8.695 8.523 0.172 RESID 80 (G): N 114.150 114.150 112.534 1.616 RESID 80 (G): C 174.195 174.195 174.642 -0.447 RESID 80 (G): CA 45.646 45.646 45.392 0.255 RESID 80 (G): H 8.646 8.646 8.403 0.243 RESID 81 (K): N 119.318 119.318 121.505 -2.187 RESID 81 (K): HA 5.037 5.037 4.492 0.545 RESID 81 (K): C 176.268 176.268 175.561 0.707 RESID 81 (K): CA 55.996 55.996 56.588 -0.592 RESID 81 (K): CB 33.955 33.955 34.062 -0.107 RESID 81 (K): H 8.295 8.295 7.978 0.317 RESID 82 (L): N 127.000 127.000 123.450 3.550 RESID 82 (L): HA 5.230 5.230 4.919 0.311 RESID 82 (L): C 175.347 175.347 175.792 -0.445 RESID 82 (L): CA 53.804 53.804 54.467 -0.662 RESID 82 (L): CB 44.151 44.151 43.329 0.822 RESID 82 (L): H 8.407 8.407 8.793 -0.386 RESID 83 (V): N 121.665 121.665 122.298 -0.633 RESID 83 (V): HA 5.840 5.840 5.279 0.561 RESID 83 (V): C 173.417 173.417 174.151 -0.734 RESID 83 (V): CA 59.202 59.202 60.274 -1.072 RESID 83 (V): CB 36.348 36.348 35.001 1.347 RESID 83 (V): H 8.960 8.960 9.130 -0.170 RESID 84 (A): N 128.017 128.017 129.075 -1.058 RESID 84 (A): HA 5.333 5.333 5.594 -0.261 RESID 84 (A): C 175.231 175.231 175.698 -0.467 RESID 84 (A): CA 50.428 50.428 49.813 0.615 RESID 84 (A): CB 24.128 24.128 23.242 0.886 RESID 84 (A): H 9.021 9.021 9.152 -0.131 RESID 85 (L): N 124.220 124.220 121.624 2.596 RESID 85 (L): HA 5.612 5.612 5.566 0.046 RESID 85 (L): C 174.454 174.454 175.968 -1.514 RESID 85 (L): CA 52.973 52.973 53.132 -0.159 RESID 85 (L): CB 45.912 45.912 44.779 1.133 RESID 85 (L): H 11.134 11.134 8.790 2.344 RESID 86 (F): N 114.461 114.461 117.016 -2.555 RESID 86 (F): HA 5.222 5.222 5.346 -0.124 RESID 86 (F): C 173.619 173.619 173.993 -0.374 RESID 86 (F): CA 54.678 54.678 55.080 -0.402 RESID 86 (F): CB 42.980 42.980 41.998 0.982 RESID 86 (F): H 8.829 8.829 8.711 0.118 RESID 87 (G): N 104.437 104.437 106.114 -1.677 RESID 87 (G): C 170.423 170.423 171.635 -1.212 RESID 87 (G): CA 45.930 45.930 45.237 0.693 RESID 87 (G): H 8.496 8.496 8.743 -0.247 RESID 88 (C): N 114.166 114.166 117.525 -3.359 RESID 88 (C): HA 6.003 6.003 4.707 1.296 RESID 88 (C): C 174.425 174.425 173.472 0.953 RESID 88 (C): CA 56.538 56.538 57.698 -1.160 RESID 88 (C): CB 31.301 31.301 31.152 0.148 RESID 88 (C): H 5.354 5.354 7.814 -2.460 RESID 89 (G): N 109.463 109.463 109.962 -0.499 RESID 89 (G): C 173.187 173.187 171.613 1.574 RESID 89 (G): CA 46.443 46.443 44.935 1.508 RESID 89 (G): H 8.404 8.404 8.153 0.251 RESID 90 (D): N 123.090 123.090 118.446 4.644 RESID 90 (D): HA 5.799 5.799 5.200 0.599 RESID 90 (D): C 176.095 176.095 175.574 0.521 RESID 90 (D): CA 52.553 52.553 53.045 -0.492 RESID 90 (D): CB 43.255 43.255 43.961 -0.706 RESID 90 (D): H 8.698 8.698 8.566 0.132 RESID 91 (Q): N 123.780 123.780 122.140 1.640 RESID 91 (Q): HA 3.696 3.696 4.219 -0.523 RESID 91 (Q): C 173.639 173.639 175.709 -2.070 RESID 91 (Q): CA 57.060 57.060 55.330 1.730 RESID 91 (Q): CB 29.441 29.441 29.232 0.209 RESID 91 (Q): H 9.675 9.675 8.482 1.193 RESID 92 (E): N 118.631 118.631 119.849 -1.218 RESID 92 (E): HA 4.591 4.591 4.164 0.427 RESID 92 (E): C 177.247 177.247 176.783 0.464 RESID 92 (E): CA 57.336 57.336 58.810 -1.474 RESID 92 (E): CB 30.770 30.770 30.296 0.474 RESID 92 (E): H 8.396 8.396 8.423 -0.027 RESID 93 (D): N 120.889 120.889 117.246 3.643 RESID 93 (D): HA 4.282 4.282 4.621 -0.339 RESID 93 (D): C 175.986 175.986 177.391 -1.405 RESID 93 (D): CA 55.425 55.425 54.833 0.592 RESID 93 (D): CB 40.250 40.250 42.433 -2.183 RESID 93 (D): H 7.779 7.779 8.430 -0.651 RESID 94 (Y): N 117.028 117.028 120.006 -2.978 RESID 94 (Y): HA 4.685 4.685 4.773 -0.088 RESID 94 (Y): C 175.519 175.519 177.320 -1.801 RESID 94 (Y): CA 56.379 56.379 57.858 -1.480 RESID 94 (Y): CB 36.842 36.842 37.500 -0.658 RESID 94 (Y): H 6.693 6.693 8.817 -2.124 RESID 95 (A): N 121.950 121.950 124.330 -2.380 RESID 95 (A): HA 4.156 4.156 4.239 -0.083 RESID 95 (A): C 179.723 179.723 179.492 0.231 RESID 95 (A): CA 55.923 55.923 55.011 0.912 RESID 95 (A): CB 20.555 20.555 18.436 2.119 RESID 95 (A): H 6.962 6.962 8.436 -1.474 RESID 96 (E): N 115.884 115.884 116.974 -1.090 RESID 96 (E): HA 4.306 4.306 4.062 0.244 RESID 96 (E): C 174.684 174.684 176.997 -2.313 RESID 96 (E): CA 56.985 56.985 57.973 -0.988 RESID 96 (E): CB 29.176 29.176 29.414 -0.238 RESID 96 (E): H 9.327 9.327 8.798 0.529 RESID 97 (Y): N 121.836 121.836 114.325 7.511 RESID 97 (Y): HA 5.409 5.409 4.758 0.651 RESID 97 (Y): C 179.953 179.953 175.059 4.894 RESID 97 (Y): CA 56.442 56.442 56.502 -0.060 RESID 97 (Y): CB 41.292 41.292 38.517 2.775 RESID 97 (Y): H 8.175 8.175 7.777 0.398 RESID 98 (F): N 124.580 124.580 124.520 0.060 RESID 98 (F): HA 5.137 5.137 4.528 0.609 RESID 98 (F): C 174.742 174.742 175.985 -1.243 RESID 98 (F): CA 58.663 58.663 59.413 -0.750 RESID 98 (F): CB 38.655 38.655 39.208 -0.553 RESID 98 (F): H 7.889 7.889 8.037 -0.148 RESID 99 (C): N 120.329 120.329 123.907 -3.578 RESID 99 (C): HA 3.652 3.652 3.724 -0.072 RESID 99 (C): C 175.087 175.087 175.689 -0.602 RESID 99 (C): CA 62.876 62.876 60.253 2.623 RESID 99 (C): CB 24.000 24.000 25.265 -1.265 RESID 99 (C): H 8.617 8.617 8.656 -0.039 RESID 100 (D): N 116.705 116.705 121.650 -4.945 RESID 100 (D): HA 3.945 3.945 4.326 -0.381 RESID 100 (D): C 178.888 178.888 177.068 1.820 RESID 100 (D): CA 58.128 58.128 57.498 0.630 RESID 100 (D): CB 41.950 41.950 41.179 0.771 RESID 100 (D): H 7.104 7.104 8.217 -1.113 RESID 101 (A): N 118.631 118.631 121.759 -3.128 RESID 101 (A): HA 4.151 4.151 4.254 -0.103 RESID 101 (A): C 178.600 178.600 179.410 -0.810 RESID 101 (A): CA 54.397 54.397 54.107 0.290 RESID 101 (A): CB 18.810 18.810 18.614 0.195 RESID 101 (A): H 8.716 8.716 7.680 1.036 RESID 102 (L): N 115.083 115.083 119.211 -4.128 RESID 102 (L): HA 3.614 3.614 3.905 -0.291 RESID 102 (L): C 179.573 179.573 179.097 0.476 RESID 102 (L): CA 57.844 57.844 57.575 0.269 RESID 102 (L): CB 42.714 42.714 41.488 1.226 RESID 102 (L): H 7.171 7.171 7.846 -0.675 RESID 103 (G): N 104.501 104.501 105.189 -0.688 RESID 103 (G): C 175.145 175.145 175.420 -0.275 RESID 103 (G): CA 46.708 46.708 47.307 -0.599 RESID 103 (G): H 7.365 7.365 8.253 -0.888 RESID 104 (T): N 118.860 118.860 119.257 -0.397 RESID 104 (T): HA 3.737 3.737 3.833 -0.096 RESID 104 (T): C 176.354 176.354 176.531 -0.177 RESID 104 (T): CA 65.799 65.799 66.581 -0.782 RESID 104 (T): CB 67.961 67.961 68.661 -0.700 RESID 104 (T): H 7.343 7.343 7.331 0.012 RESID 105 (I): N 118.663 118.663 121.283 -2.620 RESID 105 (I): HA 3.504 3.504 3.473 0.031 RESID 105 (I): C 177.391 177.391 177.186 0.205 RESID 105 (I): CA 65.550 65.550 64.778 0.772 RESID 105 (I): CB 37.750 37.750 37.411 0.339 RESID 105 (I): H 7.589 7.589 7.460 0.129 RESID 106 (R): N 126.041 126.041 120.647 5.394 RESID 106 (R): HA 3.580 3.580 3.814 -0.234 RESID 106 (R): C 176.614 176.614 178.054 -1.440 RESID 106 (R): CA 60.267 60.267 60.224 0.043 RESID 106 (R): CB 27.316 27.316 30.052 -2.736 RESID 106 (R): H 7.307 7.307 8.133 -0.826 RESID 107 (D): N 117.480 117.480 116.789 0.691 RESID 107 (D): HA 4.348 4.348 4.500 -0.151 RESID 107 (D): C 177.189 177.189 177.878 -0.689 RESID 107 (D): CA 56.500 56.500 56.694 -0.194 RESID 107 (D): CB 39.674 39.674 40.730 -1.056 RESID 107 (D): H 8.202 8.202 8.196 0.006 RESID 108 (I): N 117.715 117.715 118.578 -0.863 RESID 108 (I): HA 3.856 3.856 3.887 -0.031 RESID 108 (I): C 178.427 178.427 177.758 0.669 RESID 108 (I): CA 63.977 63.977 63.715 0.262 RESID 108 (I): CB 39.451 39.451 38.754 0.697 RESID 108 (I): H 7.107 7.107 7.300 -0.193 RESID 109 (I): N 111.534 111.534 117.616 -6.082 RESID 109 (I): HA 3.735 3.735 3.817 -0.082 RESID 109 (I): C 177.305 177.305 177.232 0.073 RESID 109 (I): CA 64.605 64.605 64.240 0.365 RESID 109 (I): CB 37.411 37.411 37.669 -0.258 RESID 109 (I): H 7.501 7.501 8.194 -0.693 RESID 110 (E): N 127.123 127.123 123.037 4.086 RESID 110 (E): HA 4.298 4.298 4.258 0.040 RESID 110 (E): C 177.391 177.391 176.840 0.551 RESID 110 (E): CA 62.331 62.331 60.604 1.727 RESID 110 (E): CB 27.848 27.848 28.135 -0.287 RESID 110 (E): H 8.867 8.867 8.296 0.571 RESID 111 (P): HA 4.616 4.616 4.259 0.357 RESID 111 (P): C 177.417 177.417 177.863 -0.446 RESID 111 (P): CA 65.235 65.235 65.085 0.150 RESID 111 (P): CB 31.035 31.035 31.305 -0.270 RESID 112 (R): N 114.612 114.612 114.765 -0.153 RESID 112 (R): HA 4.568 4.568 4.541 0.027 RESID 112 (R): C 175.792 175.792 176.682 -0.890 RESID 112 (R): CA 55.741 55.741 54.616 1.125 RESID 112 (R): CB 30.504 30.504 29.710 0.794 RESID 112 (R): H 6.542 6.542 7.634 -1.092 RESID 113 (G): N 106.474 106.474 106.773 -0.299 RESID 113 (G): C 174.347 174.347 173.961 0.386 RESID 113 (G): CA 45.640 45.640 45.344 0.296 RESID 113 (G): H 7.845 7.845 8.214 -0.369 RESID 114 (A): N 122.280 122.280 123.775 -1.495 RESID 114 (A): HA 4.279 4.279 4.830 -0.551 RESID 114 (A): C 176.785 176.785 177.561 -0.776 RESID 114 (A): CA 53.391 53.391 52.526 0.865 RESID 114 (A): CB 19.612 19.612 19.493 0.119 RESID 114 (A): H 7.535 7.535 7.706 -0.171 RESID 115 (T): N 120.909 120.909 119.671 1.238 RESID 115 (T): HA 4.478 4.478 4.547 -0.069 RESID 115 (T): C 172.963 172.963 173.493 -0.530 RESID 115 (T): CA 62.825 62.825 62.588 0.237 RESID 115 (T): CB 69.501 69.501 69.228 0.272 RESID 115 (T): H 7.902 7.902 8.754 -0.852 RESID 116 (I): N 129.162 129.162 128.689 0.473 RESID 116 (I): HA 5.297 5.297 5.130 0.167 RESID 116 (I): C 177.056 177.056 175.704 1.352 RESID 116 (I): CA 60.523 60.523 60.420 0.103 RESID 116 (I): CB 38.300 38.300 39.062 -0.762 RESID 116 (I): H 8.784 8.784 8.859 -0.075 RESID 117 (V): N 122.981 122.981 121.184 1.797 RESID 117 (V): HA 4.594 4.594 4.667 -0.073 RESID 117 (V): C 175.190 175.190 175.960 -0.770 RESID 117 (V): CA 58.929 58.929 59.429 -0.500 RESID 117 (V): CB 32.364 32.364 34.741 -2.377 RESID 117 (V): H 8.812 8.812 8.778 0.034 RESID 118 (G): N 108.558 108.558 106.785 1.773 RESID 118 (G): C 175.792 175.792 174.630 1.162 RESID 118 (G): CA 47.746 47.746 45.587 2.159 RESID 118 (G): H 9.297 9.297 8.912 0.385 RESID 119 (H): N 118.402 118.402 119.099 -0.697 RESID 119 (H): HA 4.772 4.772 5.008 -0.236 RESID 119 (H): C 175.866 175.866 175.107 0.759 RESID 119 (H): CA 55.602 55.602 57.089 -1.487 RESID 119 (H): CB 28.856 28.856 30.107 -1.251 RESID 119 (H): H 8.901 8.901 8.068 0.833 RESID 120 (W): N 124.300 124.300 126.550 -2.250 RESID 120 (W): HA 6.293 6.293 5.421 0.872 RESID 120 (W): C 173.113 173.113 173.870 -0.757 RESID 120 (W): CA 53.504 53.504 53.991 -0.487 RESID 120 (W): CB 35.286 35.286 33.063 2.223 RESID 120 (W): H 8.455 8.455 9.413 -0.958 RESID 121 (P): HA 4.597 4.597 4.030 0.567 RESID 121 (P): C 176.243 176.243 176.767 -0.524 RESID 121 (P): CA 63.450 63.450 62.421 1.029 RESID 121 (P): CB 32.097 32.097 32.170 -0.073 RESID 122 (T): N 110.568 110.568 113.301 -2.733 RESID 122 (T): HA 4.232 4.232 4.260 -0.028 RESID 122 (T): C 176.424 176.424 175.561 0.863 RESID 122 (T): CA 62.079 62.079 63.137 -1.058 RESID 122 (T): CB 68.758 68.758 69.016 -0.258 RESID 122 (T): H 7.560 7.560 8.127 -0.567 RESID 123 (A): N 126.038 126.038 123.704 2.334 RESID 123 (A): HA 4.269 4.269 3.927 0.342 RESID 123 (A): C 178.862 178.862 177.956 0.906 RESID 123 (A): CA 53.882 53.882 52.520 1.362 RESID 123 (A): CB 18.284 18.284 17.204 1.080 RESID 123 (A): H 7.144 7.144 8.144 -1.000 RESID 124 (G): N 111.468 111.468 105.762 5.706 RESID 124 (G): C 173.775 173.775 173.860 -0.085 RESID 124 (G): CA 45.381 45.381 44.916 0.465 RESID 124 (G): H 9.058 9.058 8.416 0.642 RESID 125 (Y): N 119.088 119.088 119.159 -0.071 RESID 125 (Y): HA 4.942 4.942 4.329 0.613 RESID 125 (Y): C 175.581 175.581 174.934 0.647 RESID 125 (Y): CA 56.762 56.762 59.543 -2.781 RESID 125 (Y): CB 40.550 40.550 39.127 1.423 RESID 125 (Y): H 8.008 8.008 8.162 -0.154 RESID 126 (H): N 121.799 121.799 123.841 -2.042 RESID 126 (H): HA 5.013 5.013 4.624 0.389 RESID 126 (H): C 171.969 171.969 173.203 -1.234 RESID 126 (H): CA 54.147 54.147 55.203 -1.056 RESID 126 (H): CB 28.387 28.387 30.833 -2.446 RESID 126 (H): H 9.512 9.512 7.824 1.688 RESID 127 (F): N 117.258 117.258 117.567 -0.309 RESID 127 (F): HA 4.923 4.923 4.283 0.640 RESID 127 (F): C 172.722 172.722 176.974 -4.252 RESID 127 (F): CA 55.300 55.300 57.332 -2.032 RESID 127 (F): CB 39.754 39.754 39.792 -0.038 RESID 127 (F): H 7.397 7.397 7.025 0.372 RESID 128 (E): N 120.484 120.484 119.849 0.635 RESID 128 (E): HA 4.363 4.363 4.025 0.338 RESID 128 (E): C 176.033 176.033 176.225 -0.192 RESID 128 (E): CA 57.068 57.068 58.874 -1.806 RESID 128 (E): CB 31.832 31.832 29.923 1.909 RESID 128 (E): H 8.492 8.492 8.969 -0.477 RESID 129 (A): N 123.500 123.500 119.282 4.218 RESID 129 (A): HA 4.698 4.698 4.716 -0.018 RESID 129 (A): C 174.016 174.016 175.527 -1.511 RESID 129 (A): CA 52.454 52.454 51.686 0.768 RESID 129 (A): CB 22.003 22.003 21.501 0.502 RESID 129 (A): H 9.155 9.155 7.560 1.595 RESID 130 (S): N 110.807 110.807 114.169 -3.362 RESID 130 (S): HA 4.942 4.942 4.909 0.033 RESID 130 (S): C 176.665 176.665 173.325 3.340 RESID 130 (S): CA 57.471 57.471 57.579 -0.108 RESID 130 (S): CB 67.205 67.205 65.486 1.719 RESID 130 (S): H 8.101 8.101 8.425 -0.324 RESID 131 (K): N 129.963 129.963 122.646 7.317 RESID 131 (K): HA 4.449 4.449 4.769 -0.320 RESID 131 (K): C 176.533 176.533 177.219 -0.686 RESID 131 (K): CA 56.900 56.900 55.799 1.101 RESID 131 (K): CB 32.629 32.629 33.748 -1.119 RESID 131 (K): H 9.690 9.690 8.340 1.350 RESID 132 (G): N 107.870 107.870 109.080 -1.210 RESID 132 (G): C 173.354 173.354 173.488 -0.134 RESID 132 (G): CA 45.646 45.646 45.288 0.358 RESID 132 (G): H 9.187 9.187 7.784 1.403 RESID 133 (L): N 119.088 119.088 118.880 0.208 RESID 133 (L): HA 4.643 4.643 4.131 0.512 RESID 133 (L): C 177.748 177.748 176.357 1.391 RESID 133 (L): CA 55.476 55.476 55.360 0.116 RESID 133 (L): CB 40.504 40.504 41.778 -1.274 RESID 133 (L): H 7.098 7.098 7.669 -0.571 RESID 134 (A): N 125.720 125.720 127.709 -1.989 RESID 134 (A): HA 4.237 4.237 4.486 -0.249 RESID 134 (A): C 176.695 176.695 177.038 -0.343 RESID 134 (A): CA 52.288 52.288 52.568 -0.280 RESID 134 (A): CB 19.612 19.612 20.831 -1.220 RESID 134 (A): H 9.154 9.154 8.885 0.269 RESID 135 (D): N 114.952 114.952 116.513 -1.561 RESID 135 (D): HA 4.529 4.529 4.783 -0.254 RESID 135 (D): C 175.130 175.130 175.254 -0.124 RESID 135 (D): CA 52.960 52.960 53.313 -0.353 RESID 135 (D): CB 40.528 40.528 43.573 -3.045 RESID 135 (D): H 8.299 8.299 7.907 0.392 RESID 136 (D): N 114.870 114.870 121.402 -6.532 RESID 136 (D): HA 4.335 4.335 4.267 0.068 RESID 136 (D): C 176.303 176.303 176.819 -0.516 RESID 136 (D): CA 57.844 57.844 56.948 0.896 RESID 136 (D): CB 40.864 40.864 40.916 -0.052 RESID 136 (D): H 8.433 8.433 8.753 -0.320 RESID 137 (D): N 113.709 113.709 118.141 -4.432 RESID 137 (D): HA 4.831 4.831 4.651 0.180 RESID 137 (D): C 176.514 176.514 175.268 1.246 RESID 137 (D): CA 53.317 53.317 54.198 -0.881 RESID 137 (D): CB 42.458 42.458 42.132 0.326 RESID 137 (D): H 8.232 8.232 8.332 -0.100 RESID 138 (H): N 117.829 117.829 117.244 0.585 RESID 138 (H): HA 5.282 5.282 5.041 0.241 RESID 138 (H): C 175.130 175.130 173.841 1.289 RESID 138 (H): CA 56.599 56.599 55.546 1.053 RESID 138 (H): CB 32.000 32.000 32.644 -0.644 RESID 138 (H): H 7.764 7.764 7.746 0.018 RESID 139 (F): N 123.553 123.553 122.615 0.938 RESID 139 (F): HA 5.019 5.019 4.744 0.275 RESID 139 (F): C 177.477 177.477 177.144 0.333 RESID 139 (F): CA 58.559 58.559 59.527 -0.968 RESID 139 (F): CB 42.872 42.872 39.779 3.092 RESID 139 (F): H 9.955 9.955 9.665 0.290 RESID 140 (V): N 119.420 119.420 120.629 -1.209 RESID 140 (V): HA 3.678 3.678 4.341 -0.663 RESID 140 (V): C 173.023 173.023 175.302 -2.279 RESID 140 (V): CA 62.117 62.117 63.664 -1.547 RESID 140 (V): CB 32.536 32.536 32.796 -0.260 RESID 140 (V): H 9.178 9.178 8.754 0.424 RESID 141 (G): N 105.680 105.680 103.728 1.952 RESID 141 (G): C 171.284 171.284 173.029 -1.745 RESID 141 (G): CA 44.721 44.721 43.929 0.792 RESID 141 (G): H 6.837 6.837 7.503 -0.666 RESID 142 (L): N 118.516 118.516 121.617 -3.101 RESID 142 (L): HA 3.047 3.047 3.336 -0.289 RESID 142 (L): C 173.725 173.725 174.638 -0.913 RESID 142 (L): CA 55.704 55.704 54.838 0.866 RESID 142 (L): CB 38.739 38.739 41.520 -2.780 RESID 142 (L): H 7.423 7.423 7.629 -0.206 RESID 143 (A): N 128.382 128.382 129.232 -0.850 RESID 143 (A): HA 4.474 4.474 4.700 -0.226 RESID 143 (A): C 175.685 175.685 176.768 -1.083 RESID 143 (A): CA 49.631 49.631 49.911 -0.280 RESID 143 (A): CB 19.847 19.847 20.248 -0.401 RESID 143 (A): H 5.414 5.414 7.518 -2.104 RESID 144 (I): N 126.754 126.754 121.352 5.402 RESID 144 (I): HA 4.315 4.315 4.219 0.096 RESID 144 (I): C 173.725 173.725 175.168 -1.443 RESID 144 (I): CA 56.721 56.721 61.125 -4.404 RESID 144 (I): CB 37.630 37.630 39.108 -1.478 RESID 144 (I): H 8.849 8.849 8.095 0.754 RESID 145 (D): N 125.518 125.518 119.782 5.736 RESID 145 (D): HA 5.796 5.796 4.368 1.428 RESID 145 (D): C 176.830 176.830 175.388 1.442 RESID 145 (D): CA 52.553 52.553 55.438 -2.885 RESID 145 (D): CB 43.502 43.502 41.581 1.921 RESID 145 (D): H 8.088 8.088 8.813 -0.725 RESID 146 (E): N 125.475 125.475 119.465 6.010 RESID 146 (E): HA 4.663 4.663 4.544 0.119 RESID 146 (E): C 177.132 177.132 174.887 2.245 RESID 146 (E): CA 56.273 56.273 55.937 0.336 RESID 146 (E): CB 32.250 32.250 31.631 0.619 RESID 146 (E): H 8.390 8.390 8.806 -0.416 RESID 147 (D): N 120.137 120.137 117.362 2.775 RESID 147 (D): HA 4.567 4.567 4.562 0.005 RESID 147 (D): C 178.126 178.126 174.411 3.715 RESID 147 (D): CA 58.001 58.001 55.607 2.394 RESID 147 (D): CB 43.250 43.250 43.300 -0.050 RESID 147 (D): H 8.599 8.599 8.860 -0.261 RESID 148 (R): N 115.655 115.655 116.730 -1.075 RESID 148 (R): HA 4.698 4.698 4.837 -0.139 RESID 148 (R): C 177.704 177.704 175.016 2.688 RESID 148 (R): CA 52.960 52.960 56.597 -3.637 RESID 148 (R): CB 30.814 30.814 32.761 -1.947 RESID 148 (R): H 9.762 9.762 8.504 1.258 RESID 149 (Q): N 116.313 116.313 118.519 -2.206 RESID 149 (Q): HA 5.299 5.299 4.791 0.508 RESID 149 (Q): C 175.142 175.142 173.623 1.519 RESID 149 (Q): CA 53.401 53.401 52.788 0.613 RESID 149 (Q): CB 30.841 30.841 30.597 0.244 RESID 149 (Q): H 7.622 7.622 7.939 -0.317 RESID 150 (P): HA 4.681 4.681 4.401 0.280 RESID 150 (P): C 179.483 179.483 175.610 3.873 RESID 150 (P): CA 65.326 65.326 63.175 2.151 RESID 150 (P): CB 30.652 30.652 32.040 -1.388 RESID 151 (E): N 122.981 122.981 122.316 0.665 RESID 151 (E): HA 4.401 4.401 4.408 -0.007 RESID 151 (E): C 177.041 177.041 175.591 1.450 RESID 151 (E): CA 58.398 58.398 55.007 3.391 RESID 151 (E): CB 27.582 27.582 32.304 -4.722 RESID 151 (E): H 10.520 10.520 8.019 2.501 RESID 152 (L): N 120.119 120.119 119.242 0.877 RESID 152 (L): HA 4.691 4.691 3.985 0.706 RESID 152 (L): C 177.222 177.222 177.089 0.133 RESID 152 (L): CA 54.309 54.309 55.453 -1.144 RESID 152 (L): CB 41.935 41.935 40.552 1.383 RESID 152 (L): H 7.589 7.589 8.845 -1.256 RESID 153 (T): N 119.637 119.637 115.572 4.065 RESID 153 (T): HA 3.592 3.592 4.004 -0.412 RESID 153 (T): C 174.178 174.178 176.062 -1.884 RESID 153 (T): CA 67.960 67.960 66.483 1.477 RESID 153 (T): CB 69.023 69.023 68.519 0.504 RESID 153 (T): H 7.469 7.469 8.297 -0.828 RESID 154 (A): N 123.665 123.665 122.349 1.316 RESID 154 (A): HA 3.888 3.888 4.191 -0.303 RESID 154 (A): C 180.417 180.417 179.659 0.758 RESID 154 (A): CA 56.538 56.538 54.854 1.684 RESID 154 (A): CB 17.222 17.222 18.175 -0.953 RESID 154 (A): H 9.077 9.077 8.283 0.794 RESID 155 (E): N 119.661 119.661 119.158 0.503 RESID 155 (E): HA 4.252 4.252 4.081 0.171 RESID 155 (E): C 178.518 178.518 179.386 -0.868 RESID 155 (E): CA 58.818 58.818 59.388 -0.570 RESID 155 (E): CB 29.707 29.707 29.112 0.595 RESID 155 (E): H 8.647 8.647 7.975 0.672 RESID 156 (R): N 120.739 120.739 119.642 1.097 RESID 156 (R): HA 4.218 4.218 4.335 -0.117 RESID 156 (R): C 177.252 177.252 179.028 -1.776 RESID 156 (R): CA 60.469 60.469 59.575 0.894 RESID 156 (R): CB 31.023 31.023 30.558 0.465 RESID 156 (R): H 8.129 8.129 8.463 -0.334 RESID 157 (V): N 117.372 117.372 116.961 0.411 RESID 157 (V): HA 3.319 3.319 3.642 -0.323 RESID 157 (V): C 177.192 177.192 177.457 -0.265 RESID 157 (V): CA 67.400 67.400 66.333 1.067 RESID 157 (V): CB 31.832 31.832 31.242 0.590 RESID 157 (V): H 8.578 8.578 8.313 0.265 RESID 158 (E): N 118.631 118.631 121.713 -3.082 RESID 158 (E): HA 4.197 4.197 3.921 0.276 RESID 158 (E): C 179.995 179.995 179.005 0.990 RESID 158 (E): CA 59.738 59.738 60.345 -0.607 RESID 158 (E): CB 29.177 29.177 29.547 -0.370 RESID 158 (E): H 8.046 8.046 8.045 0.001 RESID 159 (K): N 118.860 118.860 119.553 -0.693 RESID 159 (K): HA 4.186 4.186 4.093 0.093 RESID 159 (K): C 179.844 179.844 179.210 0.634 RESID 159 (K): CA 59.995 59.995 59.521 0.474 RESID 159 (K): CB 33.692 33.692 32.539 1.153 RESID 159 (K): H 8.522 8.522 8.308 0.214 RESID 160 (W): N 125.100 125.100 121.904 3.196 RESID 160 (W): HA 4.370 4.370 4.910 -0.540 RESID 160 (W): C 178.006 178.006 178.336 -0.330 RESID 160 (W): CA 62.814 62.814 60.964 1.850 RESID 160 (W): CB 28.792 28.792 29.504 -0.712 RESID 160 (W): H 9.076 9.076 8.183 0.893 RESID 161 (V): N 118.402 118.402 119.689 -1.287 RESID 161 (V): HA 3.370 3.370 3.199 0.171 RESID 161 (V): C 179.392 179.392 178.252 1.140 RESID 161 (V): CA 67.004 67.004 66.634 0.370 RESID 161 (V): CB 30.350 30.350 31.260 -0.910 RESID 161 (V): H 9.024 9.024 8.715 0.309 RESID 162 (K): N 123.209 123.209 119.549 3.660 RESID 162 (K): HA 4.002 4.002 3.919 0.083 RESID 162 (K): C 178.759 178.759 178.842 -0.083 RESID 162 (K): CA 60.372 60.372 59.859 0.513 RESID 162 (K): CB 32.364 32.364 32.062 0.302 RESID 162 (K): H 7.820 7.820 8.263 -0.443 RESID 163 (Q): N 121.722 121.722 118.135 3.587 RESID 163 (Q): HA 4.190 4.190 4.052 0.138 RESID 163 (Q): C 179.935 179.935 178.715 1.220 RESID 163 (Q): CA 59.726 59.726 58.672 1.054 RESID 163 (Q): CB 29.022 29.022 28.599 0.423 RESID 163 (Q): H 8.126 8.126 7.434 0.692 RESID 164 (I): N 114.390 114.390 117.391 -3.001 RESID 164 (I): HA 3.990 3.990 3.726 0.264 RESID 164 (I): C 178.156 178.156 177.521 0.635 RESID 164 (I): CA 65.176 65.176 63.922 1.254 RESID 164 (I): CB 37.678 37.678 37.339 0.339 RESID 164 (I): H 9.110 9.110 7.589 1.521 RESID 165 (S): N 119.660 119.660 116.976 2.684 RESID 165 (S): HA 3.976 3.976 3.993 -0.017 RESID 165 (S): C 176.438 176.438 176.133 0.305 RESID 165 (S): CA 63.180 63.180 62.851 0.329 RESID 165 (S): CB 62.383 62.383 62.624 -0.241 RESID 165 (S): H 8.278 8.278 8.605 -0.327 RESID 166 (E): N 122.290 122.290 118.268 4.022 RESID 166 (E): HA 4.210 4.210 4.236 -0.026 RESID 166 (E): C 179.965 179.965 176.889 3.076 RESID 166 (E): CA 59.195 59.195 57.502 1.693 RESID 166 (E): CB 29.244 29.244 29.498 -0.254 RESID 166 (E): H 7.345 7.345 7.804 -0.459 RESID 167 (E): N 120.787 120.787 118.524 2.263 RESID 167 (E): HA 3.939 3.939 4.020 -0.081 RESID 167 (E): C 178.518 178.518 177.522 0.996 RESID 167 (E): CA 60.000 60.000 58.329 1.671 RESID 167 (E): CB 30.800 30.800 30.168 0.632 RESID 167 (E): H 8.413 8.413 7.386 1.027 RESID 168 (L): N 115.420 115.420 116.166 -0.746 RESID 168 (L): HA 4.137 4.137 4.326 -0.189 RESID 168 (L): C 175.896 175.896 176.799 -0.903 RESID 168 (L): CA 54.780 54.780 54.209 0.571 RESID 168 (L): CB 43.300 43.300 42.191 1.109 RESID 168 (L): H 8.553 8.553 7.903 0.650 RESID 169 (H): N 113.347 113.347 113.495 -0.148 RESID 169 (H): HA 4.351 4.351 4.339 0.012 RESID 169 (H): C 175.835 175.835 176.432 -0.597 RESID 169 (H): CA 56.273 56.273 56.944 -0.671 RESID 169 (H): CB 25.722 25.722 26.531 -0.809 RESID 169 (H): H 7.550 7.550 7.892 -0.342 RESID 170 (L): N 117.250 117.250 119.330 -2.080 RESID 170 (L): HA 4.003 4.003 4.104 -0.101 RESID 170 (L): C 178.096 178.096 177.764 0.332 RESID 170 (L): CA 57.968 57.968 56.522 1.446 RESID 170 (L): CB 41.858 41.858 41.011 0.847 RESID 170 (L): H 8.069 8.069 7.745 0.324 RESID 171 (D): N 117.300 117.300 120.318 -3.018 RESID 171 (D): HA 4.335 4.335 4.263 0.072 RESID 171 (D): C 177.915 177.915 178.029 -0.114 RESID 171 (D): CA 56.690 56.690 58.029 -1.339 RESID 171 (D): CB 40.060 40.060 40.839 -0.779 RESID 171 (D): H 8.732 8.732 8.463 0.269 RESID 172 (E): N 119.203 119.203 116.499 2.704 RESID 172 (E): HA 4.227 4.227 4.208 0.019 RESID 172 (E): C 178.277 178.277 177.311 0.966 RESID 172 (E): CA 58.132 58.132 57.728 0.404 RESID 172 (E): CB 30.000 30.000 29.760 0.240 RESID 172 (E): H 7.804 7.804 7.806 -0.002 RESID 173 (I): N 119.519 119.519 117.161 2.358 RESID 173 (I): HA 4.053 4.053 4.145 -0.092 RESID 173 (I): C 178.006 178.006 177.935 0.071 RESID 173 (I): CA 63.600 63.600 63.239 0.361 RESID 173 (I): CB 39.000 39.000 39.515 -0.515 RESID 173 (I): H 7.787 7.787 7.674 0.113 RESID 174 (L): N 121.260 121.260 118.143 3.117 RESID 174 (L): HA 4.286 4.286 4.316 -0.030 RESID 174 (L): C 177.704 177.704 177.419 0.285 RESID 174 (L): CA 56.273 56.273 57.376 -1.103 RESID 174 (L): CB 42.459 42.459 42.459 -0.000 RESID 174 (L): H 8.241 8.241 8.502 -0.261 RESID 175 (N): N 118.280 118.280 117.682 0.598 RESID 175 (N): HA 4.829 4.829 4.827 0.002 RESID 175 (N): C 173.846 173.846 174.902 -1.056 RESID 175 (N): CA 53.222 53.222 51.630 1.592 RESID 175 (N): CB 39.271 39.271 39.260 0.012 RESID 175 (N): H 7.883 7.883 8.017 -0.134 N HA C CA CB H RESID 3 (I): 1.073 0.122 -0.170 1.078 0.635 0.337 RESID 4 (T): -2.787 -0.101 -1.381 0.161 -0.357 -0.007 RESID 5 (G): 3.538 ----- -1.103 0.328 ----- -0.389 RESID 6 (I): -0.104 0.524 0.295 -0.581 0.173 -0.277 RESID 7 (F): 0.793 0.465 -0.718 -1.082 1.497 0.002 RESID 8 (F): -0.230 0.842 -3.070 -0.504 1.383 -0.294 RESID 9 (G): -0.354 ----- -0.243 0.622 ----- -0.007 RESID 10 (S): 0.414 0.305 0.397 0.404 -0.126 0.676 RESID 11 (D): -16.552 0.365 2.330 0.201 -0.811 2.541 RESID 12 (T): -0.308 0.372 -0.040 -1.413 -0.921 1.264 RESID 13 (G): 2.244 ----- 0.938 0.506 ----- -0.066 RESID 14 (N): 9.753 0.237 2.117 1.902 -1.643 2.479 RESID 15 (T): 5.777 0.324 1.453 1.801 -0.532 3.638 RESID 16 (E): -1.372 -0.152 -1.116 -0.269 -0.735 -1.275 RESID 17 (N): -0.052 -0.116 0.571 0.522 -0.295 0.145 RESID 18 (I): -0.590 0.038 -0.070 -0.852 -1.923 0.805 RESID 19 (A): 0.266 -0.099 -0.475 0.194 0.648 -0.072 RESID 20 (K): -2.543 -0.158 0.519 0.365 -0.251 -0.377 RESID 21 (M): 5.507 -0.087 0.944 0.240 1.703 0.226 RESID 22 (I): 1.737 -0.285 0.023 -0.145 0.292 0.358 RESID 23 (Q): -0.826 -0.412 -1.288 0.260 -0.778 -0.328 RESID 24 (K): 0.561 -0.113 -0.995 0.525 0.477 -0.272 RESID 25 (Q): 0.312 -0.110 0.040 0.100 0.029 0.122 RESID 26 (L): 2.707 -0.123 -0.023 0.904 0.410 0.050 RESID 27 (G): 2.898 ----- 0.654 -0.391 ----- 0.231 RESID 28 (K): 2.602 0.001 -0.640 0.866 -0.352 0.240 RESID 29 (D): -0.933 0.076 -0.804 -1.155 -1.129 0.589 RESID 30 (V): 2.537 0.084 -0.149 0.247 0.129 0.101 RESID 31 (A): 3.736 0.240 0.522 -0.143 0.585 -0.120 RESID 32 (D): 1.320 -0.111 0.087 0.466 -1.190 -0.408 RESID 33 (V): -3.160 0.027 -0.725 -1.187 1.034 0.102 RESID 34 (H): -0.334 -0.291 -0.507 -1.517 -0.662 -0.267 RESID 35 (D): 3.469 -1.587 3.698 -0.957 -1.254 -0.149 RESID 36 (I): -19.428 0.155 -0.628 -2.594 2.152 0.936 RESID 37 (A): 3.273 0.030 -0.011 -0.600 0.320 0.436 RESID 38 (K): -1.110 0.201 -0.710 -1.958 -0.251 -0.587 RESID 39 (S): -1.453 0.675 -2.815 -0.527 1.972 -0.540 RESID 40 (S): 3.687 0.043 -0.139 -0.723 0.944 1.428 RESID 41 (K): 0.095 -0.322 -1.145 1.289 0.946 0.138 RESID 42 (E): 0.322 -0.246 0.704 1.721 -0.825 0.344 RESID 43 (D): -0.747 -0.031 -1.169 0.817 -0.091 0.329 RESID 44 (L): -1.462 -0.406 -0.592 1.638 1.191 -1.385 RESID 45 (E): -2.968 -0.446 -0.861 0.229 1.070 -0.343 RESID 46 (A): -2.323 -0.066 -1.012 0.292 0.238 -0.282 RESID 47 (Y): -0.992 0.255 0.069 -1.939 1.995 -0.106 RESID 48 (D): 1.054 -0.065 -0.368 0.504 -1.508 0.845 RESID 49 (I): -1.105 0.231 0.556 0.083 -0.124 -0.836 RESID 50 (L): 0.449 0.457 -0.576 -0.603 4.844 -0.081 RESID 51 (L): -2.773 0.591 0.443 -0.857 -0.164 -0.254 RESID 52 (L): -1.978 0.353 -2.068 -0.688 -2.242 -0.067 RESID 53 (G): -1.006 ----- 3.123 0.121 ----- 0.119 RESID 54 (I): 2.682 1.055 ----- -0.951 0.997 0.616 RESID 55 (P): ----- 0.559 -1.735 -0.317 0.687 ----- RESID 56 (T): -5.306 -0.137 -2.225 -0.671 -0.731 -1.428 RESID 57 (W): 4.796 -1.868 -3.017 -0.598 3.012 -0.033 RESID 58 (Y): -1.431 0.360 -0.422 -1.795 -0.879 -2.139 RESID 59 (Y): -7.315 -0.751 0.764 2.137 -5.534 -0.102 RESID 60 (G): -6.122 ----- 0.457 0.587 ----- -0.300 RESID 61 (E): 2.581 -0.420 0.321 1.297 -3.566 0.293 RESID 62 (A): -1.664 -0.302 -0.810 -0.165 1.128 0.109 RESID 63 (Q): 2.708 -0.412 -0.610 1.930 ----- -2.319 RESID 64 (C): 4.252 0.064 -1.516 -0.863 -0.158 0.352 RESID 65 (D): 1.153 -0.028 0.719 0.378 0.755 -1.478 RESID 66 (W): 1.805 0.145 -0.674 1.497 0.545 -0.212 RESID 67 (D): 0.520 -0.231 1.878 0.327 1.660 0.156 RESID 68 (D): -2.242 -0.083 -0.082 0.264 -0.329 -0.006 RESID 69 (F): 2.596 0.011 0.919 -0.357 1.479 0.322 RESID 70 (F): 2.454 0.772 -0.260 -2.305 -0.690 0.027 RESID 71 (P): ----- 0.043 1.709 1.435 -0.170 ----- RESID 72 (T): 0.456 -0.209 -0.121 1.316 -1.220 -0.116 RESID 73 (L): 1.375 -0.018 0.677 0.354 1.624 0.031 RESID 74 (E): -2.719 -0.397 -0.240 -0.138 0.649 0.284 RESID 75 (E): -1.485 0.042 0.205 -0.456 -0.201 -0.249 RESID 76 (I): 2.139 0.063 0.483 -0.198 0.431 -0.024 RESID 77 (D): 4.166 0.206 1.858 -0.117 -2.033 0.400 RESID 78 (F): 2.962 -0.540 0.060 2.600 0.082 -0.104 RESID 79 (N): 0.637 0.009 0.181 1.138 0.551 0.172 RESID 80 (G): 1.616 ----- -0.447 0.255 ----- 0.243 RESID 81 (K): -2.187 0.545 0.707 -0.592 -0.107 0.317 RESID 82 (L): 3.550 0.311 -0.445 -0.662 0.822 -0.386 RESID 83 (V): -0.633 0.561 -0.734 -1.072 1.347 -0.170 RESID 84 (A): -1.058 -0.261 -0.467 0.615 0.886 -0.131 RESID 85 (L): 2.596 0.046 -1.514 -0.159 1.133 2.344 RESID 86 (F): -2.555 -0.124 -0.374 -0.402 0.982 0.118 RESID 87 (G): -1.677 ----- -1.212 0.693 ----- -0.247 RESID 88 (C): -3.359 1.296 0.953 -1.160 0.148 -2.460 RESID 89 (G): -0.499 ----- 1.574 1.508 ----- 0.251 RESID 90 (D): 4.644 0.599 0.521 -0.492 -0.706 0.132 RESID 91 (Q): 1.640 -0.523 -2.070 1.730 0.209 1.193 RESID 92 (E): -1.218 0.427 0.464 -1.474 0.474 -0.027 RESID 93 (D): 3.643 -0.339 -1.405 0.592 -2.183 -0.651 RESID 94 (Y): -2.978 -0.088 -1.801 -1.480 -0.658 -2.124 RESID 95 (A): -2.380 -0.083 0.231 0.912 2.119 -1.474 RESID 96 (E): -1.090 0.244 -2.313 -0.988 -0.238 0.529 RESID 97 (Y): 7.511 0.651 4.894 -0.060 2.775 0.398 RESID 98 (F): 0.060 0.609 -1.243 -0.750 -0.553 -0.148 RESID 99 (C): -3.578 -0.072 -0.602 2.623 -1.265 -0.039 RESID 100 (D): -4.945 -0.381 1.820 0.630 0.771 -1.113 RESID 101 (A): -3.128 -0.103 -0.810 0.290 0.195 1.036 RESID 102 (L): -4.128 -0.291 0.476 0.269 1.226 -0.675 RESID 103 (G): -0.688 ----- -0.275 -0.599 ----- -0.888 RESID 104 (T): -0.397 -0.096 -0.177 -0.782 -0.700 0.012 RESID 105 (I): -2.620 0.031 0.205 0.772 0.339 0.129 RESID 106 (R): 5.394 -0.234 -1.440 0.043 -2.736 -0.826 RESID 107 (D): 0.691 -0.151 -0.689 -0.194 -1.056 0.006 RESID 108 (I): -0.863 -0.031 0.669 0.262 0.697 -0.193 RESID 109 (I): -6.082 -0.082 0.073 0.365 -0.258 -0.693 RESID 110 (E): 4.086 0.040 0.551 1.727 -0.287 0.571 RESID 111 (P): ----- 0.357 -0.446 0.150 -0.270 ----- RESID 112 (R): -0.153 0.027 -0.890 1.125 0.794 -1.092 RESID 113 (G): -0.299 ----- 0.386 0.296 ----- -0.369 RESID 114 (A): -1.495 -0.551 -0.776 0.865 0.119 -0.171 RESID 115 (T): 1.238 -0.069 -0.530 0.237 0.272 -0.852 RESID 116 (I): 0.473 0.167 1.352 0.103 -0.762 -0.075 RESID 117 (V): 1.797 -0.073 -0.770 -0.500 -2.377 0.034 RESID 118 (G): 1.773 ----- 1.162 2.159 ----- 0.385 RESID 119 (H): -0.697 -0.236 0.759 -1.487 -1.251 0.833 RESID 120 (W): -2.250 0.872 -0.757 -0.487 2.223 -0.958 RESID 121 (P): ----- 0.567 -0.524 1.029 -0.073 ----- RESID 122 (T): -2.733 -0.028 0.863 -1.058 -0.258 -0.567 RESID 123 (A): 2.334 0.342 0.906 1.362 1.080 -1.000 RESID 124 (G): 5.706 ----- -0.085 0.465 ----- 0.642 RESID 125 (Y): -0.071 0.613 0.647 -2.781 1.423 -0.154 RESID 126 (H): -2.042 0.389 -1.234 -1.056 -2.446 1.688 RESID 127 (F): -0.309 0.640 -4.252 -2.032 -0.038 0.372 RESID 128 (E): 0.635 0.338 -0.192 -1.806 1.909 -0.477 RESID 129 (A): 4.218 -0.018 -1.511 0.768 0.502 1.595 RESID 130 (S): -3.362 0.033 3.340 -0.108 1.719 -0.324 RESID 131 (K): 7.317 -0.320 -0.686 1.101 -1.119 1.350 RESID 132 (G): -1.210 ----- -0.134 0.358 ----- 1.403 RESID 133 (L): 0.208 0.512 1.391 0.116 -1.274 -0.571 RESID 134 (A): -1.989 -0.249 -0.343 -0.280 -1.220 0.269 RESID 135 (D): -1.561 -0.254 -0.124 -0.353 -3.045 0.392 RESID 136 (D): -6.532 0.068 -0.516 0.896 -0.052 -0.320 RESID 137 (D): -4.432 0.180 1.246 -0.881 0.326 -0.100 RESID 138 (H): 0.585 0.241 1.289 1.053 -0.644 0.018 RESID 139 (F): 0.938 0.275 0.333 -0.968 3.092 0.290 RESID 140 (V): -1.209 -0.663 -2.279 -1.547 -0.260 0.424 RESID 141 (G): 1.952 ----- -1.745 0.792 ----- -0.666 RESID 142 (L): -3.101 -0.289 -0.913 0.866 -2.780 -0.206 RESID 143 (A): -0.850 -0.226 -1.083 -0.280 -0.401 -2.104 RESID 144 (I): 5.402 0.096 -1.443 -4.404 -1.478 0.754 RESID 145 (D): 5.736 1.428 1.442 -2.885 1.921 -0.725 RESID 146 (E): 6.010 0.119 2.245 0.336 0.619 -0.416 RESID 147 (D): 2.775 0.005 3.715 2.394 -0.050 -0.261 RESID 148 (R): -1.075 -0.139 2.688 -3.637 -1.947 1.258 RESID 149 (Q): -2.206 0.508 1.519 0.613 0.244 -0.317 RESID 150 (P): ----- 0.280 3.873 2.151 -1.388 ----- RESID 151 (E): 0.665 -0.007 1.450 3.391 -4.722 2.501 RESID 152 (L): 0.877 0.706 0.133 -1.144 1.383 -1.256 RESID 153 (T): 4.065 -0.412 -1.884 1.477 0.504 -0.828 RESID 154 (A): 1.316 -0.303 0.758 1.684 -0.953 0.794 RESID 155 (E): 0.503 0.171 -0.868 -0.570 0.595 0.672 RESID 156 (R): 1.097 -0.117 -1.776 0.894 0.465 -0.334 RESID 157 (V): 0.411 -0.323 -0.265 1.067 0.590 0.265 RESID 158 (E): -3.082 0.276 0.990 -0.607 -0.370 0.001 RESID 159 (K): -0.693 0.093 0.634 0.474 1.153 0.214 RESID 160 (W): 3.196 -0.540 -0.330 1.850 -0.712 0.893 RESID 161 (V): -1.287 0.171 1.140 0.370 -0.910 0.309 RESID 162 (K): 3.660 0.083 -0.083 0.513 0.302 -0.443 RESID 163 (Q): 3.587 0.138 1.220 1.054 0.423 0.692 RESID 164 (I): -3.001 0.264 0.635 1.254 0.339 1.521 RESID 165 (S): 2.684 -0.017 0.305 0.329 -0.241 -0.327 RESID 166 (E): 4.022 -0.026 3.076 1.693 -0.254 -0.459 RESID 167 (E): 2.263 -0.081 0.996 1.671 0.632 1.027 RESID 168 (L): -0.746 -0.189 -0.903 0.571 1.109 0.650 RESID 169 (H): -0.148 0.012 -0.597 -0.671 -0.809 -0.342 RESID 170 (L): -2.080 -0.101 0.332 1.446 0.847 0.324 RESID 171 (D): -3.018 0.072 -0.114 -1.339 -0.779 0.269 RESID 172 (E): 2.704 0.019 0.966 0.404 0.240 -0.002 RESID 173 (I): 2.358 -0.092 0.071 0.361 -0.515 0.113 RESID 174 (L): 3.117 -0.030 0.285 -1.103 -0.000 -0.261 RESID 175 (N): 0.598 0.002 -1.056 1.592 0.012 -0.134 DATA CS_STAT_INFO N RMS: 3.483 ppm Count: 168 Average Difference: -0.152 +/- 3.490 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 189 Average Difference: -0.059 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 173 Average Difference: 0.017 +/- 1.357 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 174 Average Difference: -0.101 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.355 ppm Count: 158 Average Difference: 0.009 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.849 ppm Count: 168 Average Difference: -0.029 +/- 0.851 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.744 -0.492 RESID 2 (A): C 174.479 174.479 178.244 -3.765 RESID 2 (A): CA 53.468 53.468 51.605 1.863 RESID 2 (A): CB 19.167 19.167 20.259 -1.092 RESID 3 (I): N 116.571 116.571 114.794 1.777 RESID 3 (I): HA 4.545 4.545 4.203 0.342 RESID 3 (I): C 175.806 175.806 175.984 -0.178 RESID 3 (I): CA 63.195 63.195 62.906 0.289 RESID 3 (I): CB 39.410 39.410 38.465 0.945 RESID 3 (I): H 8.456 8.456 8.322 0.134 RESID 4 (T): N 115.734 115.734 117.209 -1.475 RESID 4 (T): HA 5.124 5.124 5.122 0.002 RESID 4 (T): C 172.410 172.410 173.729 -1.319 RESID 4 (T): CA 61.724 61.724 61.517 0.207 RESID 4 (T): CB 70.059 70.059 70.824 -0.765 RESID 4 (T): H 8.244 8.244 8.040 0.204 RESID 5 (G): N 116.016 116.016 111.878 4.138 RESID 5 (G): C 171.077 171.077 172.225 -1.148 RESID 5 (G): CA 43.509 43.509 43.175 0.334 RESID 5 (G): H 8.554 8.554 8.845 -0.291 RESID 6 (I): N 126.504 126.504 126.199 0.305 RESID 6 (I): HA 5.451 5.451 4.990 0.461 RESID 6 (I): C 175.245 175.245 174.539 0.706 RESID 6 (I): CA 59.918 59.918 61.108 -1.190 RESID 6 (I): CB 38.208 38.208 39.330 -1.122 RESID 6 (I): H 8.719 8.719 8.972 -0.253 RESID 7 (F): N 127.559 127.559 126.337 1.222 RESID 7 (F): HA 5.613 5.613 5.660 -0.047 RESID 7 (F): C 174.634 174.634 174.944 -0.310 RESID 7 (F): CA 55.663 55.663 55.900 -0.237 RESID 7 (F): CB 41.688 41.688 41.938 -0.250 RESID 7 (F): H 9.609 9.609 9.517 0.092 RESID 8 (F): N 120.006 120.006 120.504 -0.498 RESID 8 (F): HA 6.224 6.224 5.291 0.933 RESID 8 (F): C 171.212 171.212 174.400 -3.188 RESID 8 (F): CA 54.679 54.679 54.978 -0.299 RESID 8 (F): CB 43.521 43.521 41.365 2.156 RESID 8 (F): H 8.545 8.545 8.759 -0.214 RESID 9 (G): N 109.650 109.650 110.464 -0.814 RESID 9 (G): C 172.512 172.512 172.637 -0.125 RESID 9 (G): CA 44.318 44.318 43.690 0.628 RESID 9 (G): H 7.701 7.701 8.048 -0.347 RESID 10 (S): N 115.953 115.953 116.619 -0.666 RESID 10 (S): HA 5.001 5.001 4.783 0.218 RESID 10 (S): C 173.439 173.439 173.202 0.237 RESID 10 (S): CA 58.308 58.308 57.873 0.435 RESID 10 (S): CB 66.423 66.423 66.971 -0.548 RESID 10 (S): H 8.634 8.634 8.162 0.472 RESID 11 (D): N 104.000 104.000 120.509 -16.509 RESID 11 (D): HA 4.974 4.974 4.532 0.442 RESID 11 (D): C 179.108 179.108 177.115 1.993 RESID 11 (D): CA 55.549 55.549 55.881 -0.332 RESID 11 (D): CB 40.100 40.100 41.320 -1.220 RESID 11 (D): H 11.201 11.201 8.831 2.370 RESID 12 (T): N 112.000 112.000 114.095 -2.095 RESID 12 (T): HA 4.804 4.804 4.341 0.463 RESID 12 (T): C 175.080 175.080 175.909 -0.829 RESID 12 (T): CA 60.237 60.237 62.684 -2.447 RESID 12 (T): CB 68.567 68.567 69.056 -0.489 RESID 12 (T): H 9.311 9.311 8.178 1.133 RESID 13 (G): N 112.221 112.221 110.050 2.171 RESID 13 (G): C 176.690 176.690 174.610 2.080 RESID 13 (G): CA 46.300 46.300 44.865 1.435 RESID 13 (G): H 8.000 8.000 8.358 -0.358 RESID 14 (N): N 128.520 128.520 118.105 10.415 RESID 14 (N): HA 4.626 4.626 4.622 0.004 RESID 14 (N): C 178.888 178.888 177.246 1.642 RESID 14 (N): CA 57.064 57.064 54.991 2.073 RESID 14 (N): CB 36.834 36.834 39.130 -2.296 RESID 14 (N): H 11.112 11.112 8.653 2.459 RESID 15 (T): N 122.550 122.550 117.280 5.270 RESID 15 (T): HA 4.369 4.369 4.006 0.363 RESID 15 (T): C 176.786 176.786 175.837 0.949 RESID 15 (T): CA 67.325 67.325 65.978 1.347 RESID 15 (T): CB 67.961 67.961 68.531 -0.570 RESID 15 (T): H 11.327 11.327 7.992 3.335 RESID 16 (E): N 120.578 120.578 121.125 -0.547 RESID 16 (E): HA 2.287 2.287 2.631 -0.344 RESID 16 (E): C 176.642 176.642 178.008 -1.366 RESID 16 (E): CA 59.069 59.069 58.880 0.189 RESID 16 (E): CB 28.377 28.377 28.300 0.077 RESID 16 (E): H 6.590 6.590 7.991 -1.401 RESID 17 (N): N 118.000 118.000 118.808 -0.808 RESID 17 (N): HA 4.310 4.310 4.460 -0.150 RESID 17 (N): C 178.255 178.255 177.468 0.787 RESID 17 (N): CA 56.301 56.301 55.503 0.798 RESID 17 (N): CB 37.638 37.638 38.291 -0.653 RESID 17 (N): H 7.705 7.705 7.680 0.025 RESID 18 (I): N 119.430 119.430 120.389 -0.959 RESID 18 (I): HA 3.652 3.652 3.790 -0.138 RESID 18 (I): C 177.564 177.564 177.915 -0.351 RESID 18 (I): CA 62.500 62.500 63.020 -0.520 RESID 18 (I): CB 34.551 34.551 36.380 -1.829 RESID 18 (I): H 8.141 8.141 7.399 0.742 RESID 19 (A): N 123.208 123.208 122.451 0.757 RESID 19 (A): HA 3.669 3.669 3.934 -0.266 RESID 19 (A): C 178.888 178.888 179.568 -0.680 RESID 19 (A): CA 55.655 55.655 55.573 0.082 RESID 19 (A): CB 18.815 18.815 18.058 0.757 RESID 19 (A): H 8.304 8.304 8.580 -0.276 RESID 20 (K): N 116.460 116.460 118.668 -2.208 RESID 20 (K): HA 3.816 3.816 3.970 -0.154 RESID 20 (K): C 179.666 179.666 179.056 0.610 RESID 20 (K): CA 59.822 59.822 59.425 0.397 RESID 20 (K): CB 32.098 32.098 32.314 -0.216 RESID 20 (K): H 7.722 7.722 7.617 0.105 RESID 21 (M): N 123.880 123.880 118.769 5.111 RESID 21 (M): HA 3.946 3.946 4.073 -0.127 RESID 21 (M): C 179.435 179.435 178.855 0.580 RESID 21 (M): CA 59.662 59.662 59.110 0.552 RESID 21 (M): CB 34.262 34.262 32.537 1.725 RESID 21 (M): H 8.336 8.336 8.152 0.184 RESID 22 (I): N 122.065 122.065 120.660 1.405 RESID 22 (I): HA 3.245 3.245 3.536 -0.291 RESID 22 (I): C 177.592 177.592 177.557 0.035 RESID 22 (I): CA 65.724 65.724 65.519 0.205 RESID 22 (I): CB 37.677 37.677 37.622 0.055 RESID 22 (I): H 8.500 8.500 8.125 0.375 RESID 23 (Q): N 119.264 119.264 119.899 -0.635 RESID 23 (Q): HA 3.444 3.444 3.853 -0.409 RESID 23 (Q): C 177.017 177.017 178.408 -1.391 RESID 23 (Q): CA 59.691 59.691 59.375 0.316 RESID 23 (Q): CB 27.848 27.848 28.516 -0.668 RESID 23 (Q): H 7.985 7.985 8.417 -0.432 RESID 24 (K): N 118.970 118.970 117.735 1.235 RESID 24 (K): HA 3.920 3.920 4.058 -0.138 RESID 24 (K): C 178.427 178.427 178.994 -0.567 RESID 24 (K): CA 59.160 59.160 58.526 0.634 RESID 24 (K): CB 32.364 32.364 31.964 0.400 RESID 24 (K): H 7.942 7.942 8.347 -0.405 RESID 25 (Q): N 118.400 118.400 117.200 1.200 RESID 25 (Q): HA 4.003 4.003 4.129 -0.126 RESID 25 (Q): C 178.226 178.226 177.894 0.332 RESID 25 (Q): CA 58.083 58.083 57.702 0.381 RESID 25 (Q): CB 28.910 28.910 28.967 -0.057 RESID 25 (Q): H 7.636 7.636 7.625 0.011 RESID 26 (L): N 119.080 119.080 118.624 0.456 RESID 26 (L): HA 4.019 4.019 4.216 -0.197 RESID 26 (L): C 177.247 177.247 177.868 -0.621 RESID 26 (L): CA 57.069 57.069 56.298 0.771 RESID 26 (L): CB 43.149 43.149 42.728 0.420 RESID 26 (L): H 8.098 8.098 7.939 0.159 RESID 27 (G): N 107.750 107.750 106.648 1.102 RESID 27 (G): C 175.231 175.231 173.842 1.389 RESID 27 (G): CA 44.060 44.060 44.565 -0.505 RESID 27 (G): H 8.050 8.050 7.955 0.095 RESID 28 (K): N 125.187 125.187 123.358 1.829 RESID 28 (K): HA 4.223 4.223 4.302 -0.079 RESID 28 (K): C 176.372 176.372 177.020 -0.648 RESID 28 (K): CA 58.929 58.929 58.320 0.609 RESID 28 (K): CB 32.098 32.098 32.502 -0.404 RESID 28 (K): H 8.786 8.786 8.647 0.139 RESID 29 (D): N 115.960 115.960 116.059 -0.099 RESID 29 (D): HA 4.575 4.575 4.551 0.024 RESID 29 (D): C 176.437 176.437 177.481 -1.044 RESID 29 (D): CA 55.210 55.210 56.554 -1.344 RESID 29 (D): CB 39.802 39.802 40.758 -0.956 RESID 29 (D): H 8.919 8.919 8.403 0.516 RESID 30 (V): N 120.609 120.609 118.295 2.314 RESID 30 (V): HA 4.056 4.056 3.981 0.075 RESID 30 (V): C 174.656 174.656 174.944 -0.288 RESID 30 (V): CA 63.720 63.720 63.886 -0.166 RESID 30 (V): CB 32.838 32.838 32.663 0.175 RESID 30 (V): H 7.573 7.573 7.535 0.038 RESID 31 (A): N 123.100 123.100 118.983 4.117 RESID 31 (A): HA 5.531 5.531 5.134 0.397 RESID 31 (A): C 175.174 175.174 174.995 0.179 RESID 31 (A): CA 50.162 50.162 50.572 -0.410 RESID 31 (A): CB 23.331 23.331 21.910 1.421 RESID 31 (A): H 7.951 7.951 8.063 -0.112 RESID 32 (D): N 121.576 121.576 122.460 -0.884 RESID 32 (D): HA 4.869 4.869 5.026 -0.157 RESID 32 (D): C 174.771 174.771 174.520 0.251 RESID 32 (D): CA 52.412 52.412 51.972 0.440 RESID 32 (D): CB 43.787 43.787 44.759 -0.972 RESID 32 (D): H 8.175 8.175 8.701 -0.526 RESID 33 (V): N 120.428 120.428 120.764 -0.336 RESID 33 (V): HA 4.657 4.657 4.676 -0.019 RESID 33 (V): C 174.252 174.252 174.665 -0.413 RESID 33 (V): CA 61.303 61.303 61.450 -0.147 RESID 33 (V): CB 33.876 33.876 34.345 -0.469 RESID 33 (V): H 8.397 8.397 8.098 0.299 RESID 34 (H): N 125.285 125.285 124.492 0.793 RESID 34 (H): HA 4.553 4.553 5.060 -0.507 RESID 34 (H): C 171.920 171.920 172.574 -0.654 RESID 34 (H): CA 53.571 53.571 54.790 -1.219 RESID 34 (H): CB 33.420 33.420 34.154 -0.734 RESID 34 (H): H 8.945 8.945 9.113 -0.168 RESID 35 (D): N 124.120 124.120 118.754 5.366 RESID 35 (D): HA 3.297 3.297 4.803 -1.506 RESID 35 (D): C 179.780 179.780 176.801 2.979 RESID 35 (D): CA 51.756 51.756 51.888 -0.132 RESID 35 (D): CB 41.396 41.396 43.129 -1.733 RESID 35 (D): H 8.589 8.589 8.742 -0.153 RESID 36 (I): N 106.681 106.681 126.951 -20.270 RESID 36 (I): HA 3.554 3.554 3.425 0.129 RESID 36 (I): C 175.404 175.404 177.032 -1.628 RESID 36 (I): CA 59.350 59.350 62.958 -3.608 RESID 36 (I): CB 39.271 39.271 37.261 2.010 RESID 36 (I): H 9.705 9.705 8.930 0.775 RESID 37 (A): N 123.095 123.095 123.224 -0.129 RESID 37 (A): HA 4.089 4.089 4.002 0.087 RESID 37 (A): C 178.140 178.140 178.043 0.097 RESID 37 (A): CA 53.616 53.616 54.790 -1.174 RESID 37 (A): CB 19.346 19.346 18.668 0.678 RESID 37 (A): H 8.261 8.261 8.582 -0.321 RESID 38 (K): N 115.312 115.312 115.016 0.296 RESID 38 (K): HA 4.611 4.611 4.395 0.216 RESID 38 (K): C 176.498 176.498 176.279 0.219 RESID 38 (K): CA 54.147 54.147 55.667 -1.520 RESID 38 (K): CB 33.426 33.426 33.006 0.420 RESID 38 (K): H 7.437 7.437 7.868 -0.431 RESID 39 (S): N 115.623 115.623 116.843 -1.220 RESID 39 (S): HA 5.019 5.019 4.496 0.523 RESID 39 (S): C 171.402 171.402 173.553 -2.151 RESID 39 (S): CA 58.929 58.929 58.164 0.765 RESID 39 (S): CB 65.538 65.538 64.131 1.407 RESID 39 (S): H 7.051 7.051 7.495 -0.444 RESID 40 (S): N 118.860 118.860 115.572 3.288 RESID 40 (S): HA 5.025 5.025 4.858 0.167 RESID 40 (S): C 174.741 174.741 174.605 0.136 RESID 40 (S): CA 56.003 56.003 57.296 -1.293 RESID 40 (S): CB 67.416 67.416 66.321 1.095 RESID 40 (S): H 9.377 9.377 7.879 1.498 RESID 41 (K): N 122.504 122.504 123.372 -0.868 RESID 41 (K): HA 3.738 3.738 4.006 -0.268 RESID 41 (K): C 177.391 177.391 177.948 -0.557 RESID 41 (K): CA 60.973 60.973 60.475 0.498 RESID 41 (K): CB 33.307 33.307 32.356 0.951 RESID 41 (K): H 9.098 9.098 8.897 0.201 RESID 42 (E): N 115.836 115.836 115.476 0.360 RESID 42 (E): HA 4.128 4.128 4.288 -0.160 RESID 42 (E): C 178.773 178.773 178.533 0.240 RESID 42 (E): CA 59.992 59.992 58.696 1.296 RESID 42 (E): CB 28.644 28.644 29.333 -0.689 RESID 42 (E): H 8.839 8.839 8.665 0.174 RESID 43 (D): N 119.589 119.589 120.442 -0.853 RESID 43 (D): HA 4.486 4.486 4.472 0.014 RESID 43 (D): C 177.564 177.564 178.186 -0.622 RESID 43 (D): CA 57.601 57.601 56.644 0.957 RESID 43 (D): CB 40.806 40.806 41.033 -0.227 RESID 43 (D): H 7.794 7.794 7.672 0.122 RESID 44 (L): N 118.745 118.745 119.924 -1.179 RESID 44 (L): HA 3.971 3.971 4.273 -0.302 RESID 44 (L): C 178.600 178.600 179.356 -0.756 RESID 44 (L): CA 59.882 59.882 58.031 1.851 RESID 44 (L): CB 42.724 42.724 41.800 0.924 RESID 44 (L): H 6.854 6.854 8.174 -1.320 RESID 45 (E): N 114.280 114.280 117.763 -3.483 RESID 45 (E): HA 3.627 3.627 4.136 -0.509 RESID 45 (E): C 176.988 176.988 177.849 -0.861 RESID 45 (E): CA 58.676 58.676 58.738 -0.062 RESID 45 (E): CB 30.238 30.238 28.841 1.397 RESID 45 (E): H 7.571 7.571 8.058 -0.487 RESID 46 (A): N 118.860 118.860 121.615 -2.755 RESID 46 (A): HA 4.038 4.038 4.078 -0.040 RESID 46 (A): C 176.901 176.901 177.918 -1.017 RESID 46 (A): CA 53.319 53.319 53.186 0.133 RESID 46 (A): CB 19.081 19.081 18.571 0.510 RESID 46 (A): H 7.026 7.026 7.631 -0.605 RESID 47 (Y): N 115.674 115.674 116.632 -0.958 RESID 47 (Y): HA 4.731 4.731 4.415 0.316 RESID 47 (Y): C 175.807 175.807 175.999 -0.192 RESID 47 (Y): CA 57.607 57.607 60.006 -2.399 RESID 47 (Y): CB 41.662 41.662 39.446 2.216 RESID 47 (Y): H 7.277 7.277 7.457 -0.180 RESID 48 (D): N 121.598 121.598 120.179 1.419 RESID 48 (D): HA 4.908 4.908 4.978 -0.070 RESID 48 (D): C 175.030 175.030 175.192 -0.162 RESID 48 (D): CA 55.208 55.208 54.521 0.687 RESID 48 (D): CB 41.646 41.646 43.062 -1.416 RESID 48 (D): H 9.546 9.546 8.500 1.046 RESID 49 (I): N 119.608 119.608 119.836 -0.228 RESID 49 (I): HA 5.294 5.294 5.096 0.198 RESID 49 (I): C 175.059 175.059 174.387 0.672 RESID 49 (I): CA 60.530 60.530 60.274 0.256 RESID 49 (I): CB 40.068 40.068 40.856 -0.788 RESID 49 (I): H 7.331 7.331 7.745 -0.414 RESID 50 (L): N 127.901 127.901 126.609 1.292 RESID 50 (L): HA 5.660 5.660 5.316 0.344 RESID 50 (L): C 174.598 174.598 175.152 -0.554 RESID 50 (L): CA 52.819 52.819 53.765 -0.946 RESID 50 (L): CB 48.037 48.037 45.360 2.677 RESID 50 (L): H 9.095 9.095 9.095 -0.000 RESID 51 (L): N 123.440 123.440 125.238 -1.798 RESID 51 (L): HA 6.032 6.032 5.379 0.653 RESID 51 (L): C 175.894 175.894 175.443 0.451 RESID 51 (L): CA 53.311 53.311 54.093 -0.781 RESID 51 (L): CB 44.318 44.318 43.762 0.556 RESID 51 (L): H 9.275 9.275 9.394 -0.119 RESID 52 (L): N 123.320 123.320 125.400 -2.080 RESID 52 (L): HA 5.656 5.656 5.358 0.298 RESID 52 (L): C 173.763 173.763 176.105 -2.342 RESID 52 (L): CA 52.877 52.877 53.614 -0.737 RESID 52 (L): CB 41.486 41.486 43.251 -1.765 RESID 52 (L): H 9.024 9.024 9.251 -0.227 RESID 53 (G): N 110.739 110.739 111.983 -1.244 RESID 53 (G): C 174.530 174.530 171.442 3.088 RESID 53 (G): CA 42.989 42.989 43.031 -0.042 RESID 53 (G): H 9.283 9.283 9.277 0.006 RESID 54 (I): N 126.032 126.032 123.886 2.146 RESID 54 (I): HA 5.206 5.206 4.134 1.072 RESID 54 (I): CA 56.007 56.007 56.784 -0.777 RESID 54 (I): CB 42.990 42.990 42.045 0.945 RESID 54 (I): H 9.136 9.136 8.676 0.460 RESID 55 (P): HA 5.317 5.317 4.663 0.654 RESID 55 (P): C 174.771 174.771 176.097 -1.326 RESID 55 (P): CA 61.748 61.748 61.785 -0.037 RESID 55 (P): CB 33.014 33.014 33.043 -0.029 RESID 56 (T): N 113.710 113.710 117.797 -4.087 RESID 56 (T): HA 4.582 4.582 4.802 -0.220 RESID 56 (T): C 171.719 171.719 173.858 -2.139 RESID 56 (T): CA 62.383 62.383 63.122 -0.739 RESID 56 (T): CB 69.692 69.692 70.657 -0.965 RESID 56 (T): H 6.599 6.599 7.603 -1.004 RESID 57 (W): N 130.050 130.050 124.985 5.065 RESID 57 (W): HA 2.626 2.626 4.533 -1.907 RESID 57 (W): C 172.611 172.611 174.799 -2.188 RESID 57 (W): CA 56.275 56.275 56.355 -0.079 RESID 57 (W): CB 34.754 34.754 33.276 1.478 RESID 57 (W): H 8.865 8.865 8.875 -0.010 RESID 58 (Y): N 112.793 112.793 119.553 -6.760 RESID 58 (Y): HA 4.216 4.216 3.875 0.341 RESID 58 (Y): C 173.619 173.619 174.862 -1.243 RESID 58 (Y): CA 59.200 59.200 58.593 0.607 RESID 58 (Y): CB 36.200 36.200 36.463 -0.263 RESID 58 (Y): H 5.730 5.730 8.080 -2.350 RESID 59 (Y): N 112.220 112.220 117.449 -5.229 RESID 59 (Y): HA 3.395 3.395 3.538 -0.143 RESID 59 (Y): C 175.865 175.865 175.902 -0.037 RESID 59 (Y): CA 59.460 59.460 58.301 1.159 RESID 59 (Y): CB 33.610 33.610 35.626 -2.016 RESID 59 (Y): H 7.661 7.661 7.794 -0.133 RESID 60 (G): N 104.550 104.550 103.948 0.602 RESID 60 (G): C 174.483 174.483 174.215 0.268 RESID 60 (G): CA 46.178 46.178 44.875 1.303 RESID 60 (G): H 8.142 8.142 8.093 0.049 RESID 61 (E): N 120.991 120.991 120.501 0.490 RESID 61 (E): HA 4.438 4.438 4.423 0.015 RESID 61 (E): C 175.548 175.548 175.905 -0.357 RESID 61 (E): CA 55.476 55.476 56.033 -0.557 RESID 61 (E): CB 30.500 30.500 31.337 -0.838 RESID 61 (E): H 8.307 8.307 8.170 0.137 RESID 62 (A): N 122.750 122.750 124.372 -1.622 RESID 62 (A): HA 4.206 4.206 4.486 -0.280 RESID 62 (A): C 176.671 176.671 177.407 -0.736 RESID 62 (A): CA 51.810 51.810 51.874 -0.064 RESID 62 (A): CB 21.206 21.206 20.172 1.034 RESID 62 (A): H 8.722 8.722 8.604 0.118 RESID 63 (Q): N 120.579 120.579 118.210 2.369 RESID 63 (Q): HA 3.886 3.886 4.155 -0.269 RESID 63 (Q): C 176.757 176.757 177.138 -0.381 RESID 63 (Q): CA 57.609 57.609 55.978 1.631 RESID 63 (Q): H 6.302 6.302 8.651 -2.349 RESID 64 (C): N 125.487 125.487 124.326 1.161 RESID 64 (C): HA 4.111 4.111 4.046 0.065 RESID 64 (C): C 174.972 174.972 176.567 -1.595 RESID 64 (C): CA 61.489 61.489 62.007 -0.518 RESID 64 (C): CB 27.582 27.582 27.833 -0.251 RESID 64 (C): H 9.091 9.091 8.820 0.271 RESID 65 (D): N 120.298 120.298 120.656 -0.358 RESID 65 (D): HA 4.399 4.399 4.463 -0.064 RESID 65 (D): C 179.000 179.000 178.554 0.446 RESID 65 (D): CA 58.132 58.132 57.348 0.784 RESID 65 (D): CB 41.223 41.223 40.500 0.723 RESID 65 (D): H 7.093 7.093 8.443 -1.350 RESID 66 (W): N 122.608 122.608 121.256 1.352 RESID 66 (W): HA 4.216 4.216 4.047 0.169 RESID 66 (W): C 176.930 176.930 177.592 -0.662 RESID 66 (W): CA 60.523 60.523 59.688 0.835 RESID 66 (W): CB 29.961 29.961 29.397 0.564 RESID 66 (W): H 7.394 7.394 8.621 -1.227 RESID 67 (D): N 118.860 118.860 118.138 0.722 RESID 67 (D): HA 3.525 3.525 3.733 -0.208 RESID 67 (D): C 179.579 179.579 177.624 1.955 RESID 67 (D): CA 57.341 57.341 57.100 0.241 RESID 67 (D): CB 42.400 42.400 40.724 1.676 RESID 67 (D): H 8.087 8.087 8.024 0.063 RESID 68 (D): N 116.220 116.220 118.811 -2.591 RESID 68 (D): HA 4.356 4.356 4.407 -0.051 RESID 68 (D): C 176.873 176.873 177.472 -0.599 RESID 68 (D): CA 56.255 56.255 56.447 -0.192 RESID 68 (D): CB 40.807 40.807 41.164 -0.357 RESID 68 (D): H 8.056 8.056 7.833 0.223 RESID 69 (F): N 120.493 120.493 118.887 1.606 RESID 69 (F): HA 4.363 4.363 4.268 0.095 RESID 69 (F): C 177.103 177.103 176.428 0.675 RESID 69 (F): CA 58.929 58.929 59.480 -0.550 RESID 69 (F): CB 41.530 41.530 39.440 2.090 RESID 69 (F): H 7.659 7.659 7.571 0.088 RESID 70 (F): N 122.293 122.293 119.730 2.563 RESID 70 (F): HA 5.018 5.018 4.220 0.798 RESID 70 (F): C 174.396 174.396 174.633 -0.237 RESID 70 (F): CA 59.123 59.123 61.843 -2.720 RESID 70 (F): CB 34.755 34.755 35.418 -0.663 RESID 70 (F): H 8.197 8.197 8.218 -0.021 RESID 71 (P): HA 4.398 4.398 4.543 -0.145 RESID 71 (P): C 179.118 179.118 177.426 1.692 RESID 71 (P): CA 66.367 66.367 64.910 1.457 RESID 71 (P): CB 30.930 30.930 31.097 -0.167 RESID 72 (T): N 114.461 114.461 113.690 0.771 RESID 72 (T): HA 3.816 3.816 4.089 -0.273 RESID 72 (T): C 176.498 176.498 176.498 0.000 RESID 72 (T): CA 65.803 65.803 64.159 1.645 RESID 72 (T): CB 67.203 67.203 68.870 -1.667 RESID 72 (T): H 7.534 7.534 7.807 -0.273 RESID 73 (L): N 124.812 124.812 123.884 0.928 RESID 73 (L): HA 4.090 4.090 4.003 0.087 RESID 73 (L): C 177.996 177.996 178.009 -0.013 RESID 73 (L): CA 58.151 58.151 58.061 0.090 RESID 73 (L): CB 43.786 43.786 42.205 1.581 RESID 73 (L): H 8.123 8.123 7.976 0.147 RESID 74 (E): N 111.877 111.877 116.259 -4.382 RESID 74 (E): HA 3.825 3.825 4.150 -0.325 RESID 74 (E): C 176.930 176.930 177.708 -0.778 RESID 74 (E): CA 57.675 57.675 58.496 -0.821 RESID 74 (E): CB 30.021 30.021 29.031 0.990 RESID 74 (E): H 7.933 7.933 8.219 -0.286 RESID 75 (E): N 116.571 116.571 118.051 -1.480 RESID 75 (E): HA 4.347 4.347 4.289 0.058 RESID 75 (E): C 177.045 177.045 175.937 1.108 RESID 75 (E): CA 56.026 56.026 55.816 0.210 RESID 75 (E): CB 30.509 30.509 29.777 0.732 RESID 75 (E): H 7.659 7.659 7.785 -0.126 RESID 76 (I): N 123.080 123.080 119.546 3.534 RESID 76 (I): HA 3.777 3.777 3.817 -0.040 RESID 76 (I): C 174.656 174.656 174.610 0.046 RESID 76 (I): CA 62.074 62.074 60.782 1.292 RESID 76 (I): CB 39.005 39.005 38.813 0.192 RESID 76 (I): H 7.468 7.468 7.057 0.411 RESID 77 (D): N 126.540 126.540 123.937 2.603 RESID 77 (D): HA 4.813 4.813 4.441 0.372 RESID 77 (D): C 176.614 176.614 175.202 1.412 RESID 77 (D): CA 53.141 53.141 53.785 -0.644 RESID 77 (D): CB 40.865 40.865 41.016 -0.151 RESID 77 (D): H 8.605 8.605 8.238 0.367 RESID 78 (F): N 124.583 124.583 123.556 1.027 RESID 78 (F): HA 4.160 4.160 4.670 -0.510 RESID 78 (F): C 175.347 175.347 175.558 -0.211 RESID 78 (F): CA 59.142 59.142 56.126 3.016 RESID 78 (F): CB 40.168 40.168 39.302 0.866 RESID 78 (F): H 8.053 8.053 7.687 0.366 RESID 79 (N): N 121.321 121.321 120.382 0.939 RESID 79 (N): HA 4.517 4.517 4.512 0.005 RESID 79 (N): C 176.815 176.815 176.677 0.138 RESID 79 (N): CA 56.452 56.452 55.260 1.192 RESID 79 (N): CB 38.739 38.739 38.166 0.573 RESID 79 (N): H 8.695 8.695 8.451 0.244 RESID 80 (G): N 114.150 114.150 113.463 0.687 RESID 80 (G): C 174.195 174.195 174.690 -0.495 RESID 80 (G): CA 45.646 45.646 45.612 0.034 RESID 80 (G): H 8.646 8.646 8.920 -0.274 RESID 81 (K): N 119.318 119.318 121.828 -2.510 RESID 81 (K): HA 5.037 5.037 4.389 0.648 RESID 81 (K): C 176.268 176.268 176.273 -0.005 RESID 81 (K): CA 55.996 55.996 56.894 -0.898 RESID 81 (K): CB 33.955 33.955 33.600 0.355 RESID 81 (K): H 8.295 8.295 7.918 0.377 RESID 82 (L): N 127.000 127.000 124.293 2.707 RESID 82 (L): HA 5.230 5.230 4.931 0.299 RESID 82 (L): C 175.347 175.347 175.969 -0.622 RESID 82 (L): CA 53.804 53.804 54.659 -0.855 RESID 82 (L): CB 44.151 44.151 42.922 1.229 RESID 82 (L): H 8.407 8.407 8.778 -0.371 RESID 83 (V): N 121.665 121.665 122.326 -0.661 RESID 83 (V): HA 5.840 5.840 5.259 0.581 RESID 83 (V): C 173.417 173.417 174.154 -0.737 RESID 83 (V): CA 59.202 59.202 60.248 -1.046 RESID 83 (V): CB 36.348 36.348 35.285 1.063 RESID 83 (V): H 8.960 8.960 9.063 -0.103 RESID 84 (A): N 128.017 128.017 128.695 -0.678 RESID 84 (A): HA 5.333 5.333 5.606 -0.273 RESID 84 (A): C 175.231 175.231 175.712 -0.481 RESID 84 (A): CA 50.428 50.428 49.924 0.504 RESID 84 (A): CB 24.128 24.128 23.281 0.847 RESID 84 (A): H 9.021 9.021 9.207 -0.186 RESID 85 (L): N 124.220 124.220 121.401 2.819 RESID 85 (L): HA 5.612 5.612 5.667 -0.055 RESID 85 (L): C 174.454 174.454 175.837 -1.383 RESID 85 (L): CA 52.973 52.973 53.065 -0.091 RESID 85 (L): CB 45.912 45.912 45.058 0.854 RESID 85 (L): H 11.134 11.134 8.985 2.149 RESID 86 (F): N 114.461 114.461 116.498 -2.037 RESID 86 (F): HA 5.222 5.222 5.247 -0.025 RESID 86 (F): C 173.619 173.619 173.797 -0.178 RESID 86 (F): CA 54.678 54.678 55.181 -0.503 RESID 86 (F): CB 42.980 42.980 41.824 1.156 RESID 86 (F): H 8.829 8.829 8.619 0.210 RESID 87 (G): N 104.437 104.437 105.839 -1.402 RESID 87 (G): C 170.423 170.423 171.940 -1.517 RESID 87 (G): CA 45.930 45.930 45.206 0.724 RESID 87 (G): H 8.496 8.496 8.405 0.091 RESID 88 (C): N 114.166 114.166 116.549 -2.383 RESID 88 (C): HA 6.003 6.003 5.714 0.289 RESID 88 (C): C 174.425 174.425 173.926 0.499 RESID 88 (C): CA 56.538 56.538 55.374 1.163 RESID 88 (C): CB 31.301 31.301 31.784 -0.483 RESID 88 (C): H 5.354 5.354 8.352 -2.998 RESID 89 (G): N 109.463 109.463 107.307 2.156 RESID 89 (G): C 173.187 173.187 171.350 1.837 RESID 89 (G): CA 46.443 46.443 45.003 1.440 RESID 89 (G): H 8.404 8.404 8.211 0.193 RESID 90 (D): N 123.090 123.090 117.587 5.503 RESID 90 (D): HA 5.799 5.799 4.780 1.019 RESID 90 (D): C 176.095 176.095 175.005 1.090 RESID 90 (D): CA 52.553 52.553 53.055 -0.502 RESID 90 (D): CB 43.255 43.255 43.921 -0.666 RESID 90 (D): H 8.698 8.698 8.406 0.292 RESID 91 (Q): N 123.780 123.780 120.643 3.137 RESID 91 (Q): HA 3.696 3.696 4.587 -0.891 RESID 91 (Q): C 173.639 173.639 176.019 -2.380 RESID 91 (Q): CA 57.060 57.060 55.563 1.497 RESID 91 (Q): CB 29.441 29.441 30.186 -0.745 RESID 91 (Q): H 9.675 9.675 8.171 1.504 RESID 92 (E): N 118.631 118.631 121.779 -3.148 RESID 92 (E): HA 4.591 4.591 4.107 0.484 RESID 92 (E): C 177.247 177.247 176.789 0.458 RESID 92 (E): CA 57.336 57.336 58.799 -1.463 RESID 92 (E): CB 30.770 30.770 30.021 0.749 RESID 92 (E): H 8.396 8.396 8.410 -0.014 RESID 93 (D): N 120.889 120.889 116.523 4.366 RESID 93 (D): HA 4.282 4.282 4.613 -0.331 RESID 93 (D): C 175.986 175.986 177.007 -1.021 RESID 93 (D): CA 55.425 55.425 55.005 0.420 RESID 93 (D): CB 40.250 40.250 42.446 -2.196 RESID 93 (D): H 7.779 7.779 8.335 -0.556 RESID 94 (Y): N 117.028 117.028 119.789 -2.761 RESID 94 (Y): HA 4.685 4.685 4.785 -0.100 RESID 94 (Y): C 175.519 175.519 176.811 -1.292 RESID 94 (Y): CA 56.379 56.379 57.167 -0.788 RESID 94 (Y): CB 36.842 36.842 37.017 -0.176 RESID 94 (Y): H 6.693 6.693 8.707 -2.014 RESID 95 (A): N 121.950 121.950 123.316 -1.366 RESID 95 (A): HA 4.156 4.156 4.149 0.007 RESID 95 (A): C 179.723 179.723 178.907 0.816 RESID 95 (A): CA 55.923 55.923 54.795 1.128 RESID 95 (A): CB 20.555 20.555 18.818 1.737 RESID 95 (A): H 6.962 6.962 7.492 -0.530 RESID 96 (E): N 115.884 115.884 115.460 0.424 RESID 96 (E): HA 4.306 4.306 4.226 0.080 RESID 96 (E): C 174.684 174.684 175.836 -1.152 RESID 96 (E): CA 56.985 56.985 57.199 -0.214 RESID 96 (E): CB 29.176 29.176 29.368 -0.192 RESID 96 (E): H 9.327 9.327 8.673 0.654 RESID 97 (Y): N 121.836 121.836 114.196 7.640 RESID 97 (Y): HA 5.409 5.409 4.789 0.620 RESID 97 (Y): C 179.953 179.953 175.173 4.780 RESID 97 (Y): CA 56.442 56.442 56.291 0.151 RESID 97 (Y): CB 41.292 41.292 39.030 2.262 RESID 97 (Y): H 8.175 8.175 7.739 0.436 RESID 98 (F): N 124.580 124.580 124.551 0.029 RESID 98 (F): HA 5.137 5.137 4.633 0.504 RESID 98 (F): C 174.742 174.742 175.922 -1.180 RESID 98 (F): CA 58.663 58.663 58.421 0.242 RESID 98 (F): CB 38.655 38.655 38.575 0.080 RESID 98 (F): H 7.889 7.889 8.115 -0.226 RESID 99 (C): N 120.329 120.329 124.760 -4.431 RESID 99 (C): HA 3.652 3.652 3.739 -0.087 RESID 99 (C): C 175.087 175.087 175.427 -0.340 RESID 99 (C): CA 62.876 62.876 60.160 2.716 RESID 99 (C): CB 24.000 24.000 25.060 -1.060 RESID 99 (C): H 8.617 8.617 8.967 -0.350 RESID 100 (D): N 116.705 116.705 121.900 -5.195 RESID 100 (D): HA 3.945 3.945 4.310 -0.365 RESID 100 (D): C 178.888 178.888 177.038 1.850 RESID 100 (D): CA 58.128 58.128 57.552 0.576 RESID 100 (D): CB 41.950 41.950 41.160 0.790 RESID 100 (D): H 7.104 7.104 8.141 -1.037 RESID 101 (A): N 118.631 118.631 121.094 -2.463 RESID 101 (A): HA 4.151 4.151 4.280 -0.129 RESID 101 (A): C 178.600 178.600 179.482 -0.882 RESID 101 (A): CA 54.397 54.397 54.093 0.304 RESID 101 (A): CB 18.810 18.810 18.636 0.174 RESID 101 (A): H 8.716 8.716 7.625 1.091 RESID 102 (L): N 115.083 115.083 119.244 -4.161 RESID 102 (L): HA 3.614 3.614 3.920 -0.306 RESID 102 (L): C 179.573 179.573 179.008 0.565 RESID 102 (L): CA 57.844 57.844 57.432 0.412 RESID 102 (L): CB 42.714 42.714 41.497 1.217 RESID 102 (L): H 7.171 7.171 7.672 -0.501 RESID 103 (G): N 104.501 104.501 105.483 -0.982 RESID 103 (G): C 175.145 175.145 175.445 -0.300 RESID 103 (G): CA 46.708 46.708 47.511 -0.803 RESID 103 (G): H 7.365 7.365 8.493 -1.128 RESID 104 (T): N 118.860 118.860 118.686 0.174 RESID 104 (T): HA 3.737 3.737 3.901 -0.164 RESID 104 (T): C 176.354 176.354 176.261 0.093 RESID 104 (T): CA 65.799 65.799 66.951 -1.152 RESID 104 (T): CB 67.961 67.961 68.428 -0.467 RESID 104 (T): H 7.343 7.343 7.416 -0.073 RESID 105 (I): N 118.663 118.663 121.307 -2.644 RESID 105 (I): HA 3.504 3.504 3.566 -0.062 RESID 105 (I): C 177.391 177.391 177.254 0.137 RESID 105 (I): CA 65.550 65.550 64.604 0.946 RESID 105 (I): CB 37.750 37.750 37.466 0.284 RESID 105 (I): H 7.589 7.589 7.443 0.146 RESID 106 (R): N 126.041 126.041 120.841 5.200 RESID 106 (R): HA 3.580 3.580 3.838 -0.258 RESID 106 (R): C 176.614 176.614 178.067 -1.453 RESID 106 (R): CA 60.267 60.267 60.271 -0.004 RESID 106 (R): CB 27.316 27.316 30.037 -2.721 RESID 106 (R): H 7.307 7.307 8.274 -0.967 RESID 107 (D): N 117.480 117.480 117.546 -0.066 RESID 107 (D): HA 4.348 4.348 4.442 -0.094 RESID 107 (D): C 177.189 177.189 177.237 -0.048 RESID 107 (D): CA 56.500 56.500 56.794 -0.294 RESID 107 (D): CB 39.674 39.674 40.717 -1.043 RESID 107 (D): H 8.202 8.202 8.181 0.021 RESID 108 (I): N 117.715 117.715 117.244 0.471 RESID 108 (I): HA 3.856 3.856 4.012 -0.156 RESID 108 (I): C 178.427 178.427 177.795 0.632 RESID 108 (I): CA 63.977 63.977 63.474 0.503 RESID 108 (I): CB 39.451 39.451 39.263 0.188 RESID 108 (I): H 7.107 7.107 7.402 -0.295 RESID 109 (I): N 111.534 111.534 117.996 -6.462 RESID 109 (I): HA 3.735 3.735 3.921 -0.186 RESID 109 (I): C 177.305 177.305 177.356 -0.051 RESID 109 (I): CA 64.605 64.605 64.863 -0.258 RESID 109 (I): CB 37.411 37.411 37.788 -0.377 RESID 109 (I): H 7.501 7.501 8.379 -0.878 RESID 110 (E): N 127.123 127.123 122.639 4.484 RESID 110 (E): HA 4.298 4.298 4.375 -0.077 RESID 110 (E): C 177.391 177.391 177.075 0.316 RESID 110 (E): CA 62.331 62.331 60.220 2.111 RESID 110 (E): CB 27.848 27.848 28.374 -0.526 RESID 110 (E): H 8.867 8.867 8.457 0.410 RESID 111 (P): HA 4.616 4.616 4.336 0.280 RESID 111 (P): C 177.417 177.417 178.059 -0.642 RESID 111 (P): CA 65.235 65.235 64.909 0.326 RESID 111 (P): CB 31.035 31.035 31.605 -0.570 RESID 112 (R): N 114.612 114.612 116.132 -1.520 RESID 112 (R): HA 4.568 4.568 4.460 0.108 RESID 112 (R): C 175.792 175.792 176.708 -0.916 RESID 112 (R): CA 55.741 55.741 55.240 0.501 RESID 112 (R): CB 30.504 30.504 29.591 0.913 RESID 112 (R): H 6.542 6.542 7.800 -1.258 RESID 113 (G): N 106.474 106.474 105.807 0.667 RESID 113 (G): C 174.347 174.347 174.172 0.175 RESID 113 (G): CA 45.640 45.640 45.170 0.469 RESID 113 (G): H 7.845 7.845 7.971 -0.126 RESID 114 (A): N 122.280 122.280 123.799 -1.519 RESID 114 (A): HA 4.279 4.279 4.907 -0.628 RESID 114 (A): C 176.785 176.785 177.619 -0.834 RESID 114 (A): CA 53.391 53.391 52.353 1.038 RESID 114 (A): CB 19.612 19.612 19.564 0.048 RESID 114 (A): H 7.535 7.535 7.993 -0.458 RESID 115 (T): N 120.909 120.909 119.983 0.926 RESID 115 (T): HA 4.478 4.478 4.502 -0.024 RESID 115 (T): C 172.963 172.963 173.685 -0.722 RESID 115 (T): CA 62.825 62.825 62.699 0.126 RESID 115 (T): CB 69.501 69.501 68.977 0.524 RESID 115 (T): H 7.902 7.902 8.865 -0.963 RESID 116 (I): N 129.162 129.162 129.367 -0.205 RESID 116 (I): HA 5.297 5.297 5.034 0.263 RESID 116 (I): C 177.056 177.056 175.936 1.120 RESID 116 (I): CA 60.523 60.523 60.776 -0.253 RESID 116 (I): CB 38.300 38.300 38.750 -0.450 RESID 116 (I): H 8.784 8.784 8.905 -0.121 RESID 117 (V): N 122.981 122.981 120.711 2.270 RESID 117 (V): HA 4.594 4.594 4.760 -0.166 RESID 117 (V): C 175.190 175.190 176.023 -0.833 RESID 117 (V): CA 58.929 58.929 59.246 -0.317 RESID 117 (V): CB 32.364 32.364 34.676 -2.312 RESID 117 (V): H 8.812 8.812 8.793 0.019 RESID 118 (G): N 108.558 108.558 108.195 0.363 RESID 118 (G): C 175.792 175.792 175.139 0.653 RESID 118 (G): CA 47.746 47.746 45.570 2.176 RESID 118 (G): H 9.297 9.297 9.252 0.045 RESID 119 (H): N 118.402 118.402 119.933 -1.531 RESID 119 (H): HA 4.772 4.772 4.781 -0.009 RESID 119 (H): C 175.866 175.866 175.384 0.482 RESID 119 (H): CA 55.602 55.602 57.624 -2.022 RESID 119 (H): CB 28.856 28.856 29.883 -1.027 RESID 119 (H): H 8.901 8.901 8.078 0.823 RESID 120 (W): N 124.300 124.300 126.532 -2.232 RESID 120 (W): HA 6.293 6.293 5.380 0.912 RESID 120 (W): C 173.113 173.113 173.978 -0.865 RESID 120 (W): CA 53.504 53.504 54.046 -0.542 RESID 120 (W): CB 35.286 35.286 32.549 2.737 RESID 120 (W): H 8.455 8.455 9.183 -0.728 RESID 121 (P): HA 4.597 4.597 3.868 0.729 RESID 121 (P): C 176.243 176.243 176.722 -0.479 RESID 121 (P): CA 63.450 63.450 62.403 1.047 RESID 121 (P): CB 32.097 32.097 31.922 0.175 RESID 122 (T): N 110.568 110.568 113.363 -2.795 RESID 122 (T): HA 4.232 4.232 4.183 0.049 RESID 122 (T): C 176.424 176.424 175.695 0.729 RESID 122 (T): CA 62.079 62.079 62.527 -0.448 RESID 122 (T): CB 68.758 68.758 69.089 -0.331 RESID 122 (T): H 7.560 7.560 8.138 -0.578 RESID 123 (A): N 126.038 126.038 122.873 3.165 RESID 123 (A): HA 4.269 4.269 3.889 0.380 RESID 123 (A): C 178.862 178.862 177.399 1.463 RESID 123 (A): CA 53.882 53.882 52.558 1.324 RESID 123 (A): CB 18.284 18.284 16.825 1.460 RESID 123 (A): H 7.144 7.144 7.974 -0.830 RESID 124 (G): N 111.468 111.468 104.939 6.529 RESID 124 (G): C 173.775 173.775 173.927 -0.152 RESID 124 (G): CA 45.381 45.381 44.567 0.814 RESID 124 (G): H 9.058 9.058 8.126 0.932 RESID 125 (Y): N 119.088 119.088 123.058 -3.970 RESID 125 (Y): HA 4.942 4.942 3.897 1.045 RESID 125 (Y): C 175.581 175.581 175.683 -0.102 RESID 125 (Y): CA 56.762 56.762 59.661 -2.900 RESID 125 (Y): CB 40.550 40.550 39.093 1.458 RESID 125 (Y): H 8.008 8.008 7.643 0.365 RESID 126 (H): N 121.799 121.799 125.524 -3.725 RESID 126 (H): HA 5.013 5.013 4.409 0.604 RESID 126 (H): C 171.969 171.969 172.915 -0.946 RESID 126 (H): CA 54.147 54.147 54.843 -0.696 RESID 126 (H): CB 28.387 28.387 29.353 -0.966 RESID 126 (H): H 9.512 9.512 7.249 2.263 RESID 127 (F): N 117.258 117.258 116.395 0.863 RESID 127 (F): HA 4.923 4.923 4.480 0.443 RESID 127 (F): C 172.722 172.722 175.971 -3.249 RESID 127 (F): CA 55.300 55.300 55.130 0.170 RESID 127 (F): CB 39.754 39.754 40.744 -0.990 RESID 127 (F): H 7.397 7.397 6.449 0.948 RESID 128 (E): N 120.484 120.484 119.702 0.782 RESID 128 (E): HA 4.363 4.363 4.361 0.002 RESID 128 (E): C 176.033 176.033 176.219 -0.186 RESID 128 (E): CA 57.068 57.068 57.680 -0.612 RESID 128 (E): CB 31.832 31.832 30.976 0.856 RESID 128 (E): H 8.492 8.492 8.892 -0.400 RESID 129 (A): N 123.500 123.500 120.205 3.295 RESID 129 (A): HA 4.698 4.698 4.751 -0.053 RESID 129 (A): C 174.016 174.016 175.004 -0.988 RESID 129 (A): CA 52.454 52.454 52.199 0.255 RESID 129 (A): CB 22.003 22.003 21.560 0.443 RESID 129 (A): H 9.155 9.155 8.067 1.088 RESID 130 (S): N 110.807 110.807 116.742 -5.935 RESID 130 (S): HA 4.942 4.942 5.074 -0.132 RESID 130 (S): C 176.665 176.665 174.849 1.816 RESID 130 (S): CA 57.471 57.471 57.953 -0.482 RESID 130 (S): CB 67.205 67.205 65.926 1.279 RESID 130 (S): H 8.101 8.101 8.483 -0.382 RESID 131 (K): N 129.963 129.963 126.364 3.599 RESID 131 (K): HA 4.449 4.449 4.296 0.153 RESID 131 (K): C 176.533 176.533 178.110 -1.577 RESID 131 (K): CA 56.900 56.900 57.504 -0.604 RESID 131 (K): CB 32.629 32.629 32.136 0.493 RESID 131 (K): H 9.690 9.690 8.787 0.903 RESID 132 (G): N 107.870 107.870 106.830 1.040 RESID 132 (G): C 173.354 173.354 173.840 -0.486 RESID 132 (G): CA 45.646 45.646 44.913 0.733 RESID 132 (G): H 9.187 9.187 8.223 0.964 RESID 133 (L): N 119.088 119.088 121.833 -2.745 RESID 133 (L): HA 4.643 4.643 3.987 0.656 RESID 133 (L): C 177.748 177.748 176.392 1.356 RESID 133 (L): CA 55.476 55.476 55.599 -0.123 RESID 133 (L): CB 40.504 40.504 41.856 -1.352 RESID 133 (L): H 7.098 7.098 7.490 -0.392 RESID 134 (A): N 125.720 125.720 126.882 -1.162 RESID 134 (A): HA 4.237 4.237 4.386 -0.149 RESID 134 (A): C 176.695 176.695 177.241 -0.546 RESID 134 (A): CA 52.288 52.288 52.901 -0.613 RESID 134 (A): CB 19.612 19.612 20.347 -0.735 RESID 134 (A): H 9.154 9.154 8.921 0.233 RESID 135 (D): N 114.952 114.952 116.080 -1.128 RESID 135 (D): HA 4.529 4.529 4.747 -0.218 RESID 135 (D): C 175.130 175.130 175.476 -0.346 RESID 135 (D): CA 52.960 52.960 53.259 -0.299 RESID 135 (D): CB 40.528 40.528 43.693 -3.165 RESID 135 (D): H 8.299 8.299 7.823 0.476 RESID 136 (D): N 114.870 114.870 121.925 -7.055 RESID 136 (D): HA 4.335 4.335 4.177 0.158 RESID 136 (D): C 176.303 176.303 176.993 -0.690 RESID 136 (D): CA 57.844 57.844 56.870 0.974 RESID 136 (D): CB 40.864 40.864 41.028 -0.164 RESID 136 (D): H 8.433 8.433 8.622 -0.189 RESID 137 (D): N 113.709 113.709 117.984 -4.275 RESID 137 (D): HA 4.831 4.831 4.628 0.203 RESID 137 (D): C 176.514 176.514 175.185 1.329 RESID 137 (D): CA 53.317 53.317 54.147 -0.830 RESID 137 (D): CB 42.458 42.458 42.277 0.181 RESID 137 (D): H 8.232 8.232 8.323 -0.091 RESID 138 (H): N 117.829 117.829 117.278 0.551 RESID 138 (H): HA 5.282 5.282 5.047 0.235 RESID 138 (H): C 175.130 175.130 173.831 1.299 RESID 138 (H): CA 56.599 56.599 55.528 1.071 RESID 138 (H): CB 32.000 32.000 32.673 -0.673 RESID 138 (H): H 7.764 7.764 7.645 0.119 RESID 139 (F): N 123.553 123.553 122.603 0.950 RESID 139 (F): HA 5.019 5.019 4.829 0.190 RESID 139 (F): C 177.477 177.477 177.389 0.088 RESID 139 (F): CA 58.559 58.559 58.821 -0.262 RESID 139 (F): CB 42.872 42.872 39.896 2.976 RESID 139 (F): H 9.955 9.955 9.631 0.324 RESID 140 (V): N 119.420 119.420 120.859 -1.439 RESID 140 (V): HA 3.678 3.678 4.203 -0.525 RESID 140 (V): C 173.023 173.023 175.702 -2.679 RESID 140 (V): CA 62.117 62.117 64.520 -2.403 RESID 140 (V): CB 32.536 32.536 32.306 0.230 RESID 140 (V): H 9.178 9.178 8.944 0.234 RESID 141 (G): N 105.680 105.680 103.753 1.927 RESID 141 (G): C 171.284 171.284 173.193 -1.909 RESID 141 (G): CA 44.721 44.721 43.942 0.779 RESID 141 (G): H 6.837 6.837 7.551 -0.714 RESID 142 (L): N 118.516 118.516 121.113 -2.597 RESID 142 (L): HA 3.047 3.047 3.553 -0.506 RESID 142 (L): C 173.725 173.725 174.651 -0.926 RESID 142 (L): CA 55.704 55.704 55.564 0.140 RESID 142 (L): CB 38.739 38.739 41.380 -2.641 RESID 142 (L): H 7.423 7.423 7.866 -0.443 RESID 143 (A): N 128.382 128.382 129.671 -1.289 RESID 143 (A): HA 4.474 4.474 4.682 -0.208 RESID 143 (A): C 175.685 175.685 175.665 0.020 RESID 143 (A): CA 49.631 49.631 50.338 -0.707 RESID 143 (A): CB 19.847 19.847 20.456 -0.609 RESID 143 (A): H 5.414 5.414 7.781 -2.367 RESID 144 (I): N 126.754 126.754 119.231 7.523 RESID 144 (I): HA 4.315 4.315 4.966 -0.651 RESID 144 (I): C 173.725 173.725 173.871 -0.146 RESID 144 (I): CA 56.721 56.721 59.783 -3.062 RESID 144 (I): CB 37.630 37.630 40.225 -2.595 RESID 144 (I): H 8.849 8.849 8.373 0.476 RESID 145 (D): N 125.518 125.518 125.449 0.069 RESID 145 (D): HA 5.796 5.796 4.647 1.149 RESID 145 (D): C 176.830 176.830 174.423 2.407 RESID 145 (D): CA 52.553 52.553 53.715 -1.163 RESID 145 (D): CB 43.502 43.502 43.787 -0.285 RESID 145 (D): H 8.088 8.088 8.625 -0.537 RESID 146 (E): N 125.475 125.475 120.382 5.093 RESID 146 (E): HA 4.663 4.663 4.447 0.216 RESID 146 (E): C 177.132 177.132 175.502 1.630 RESID 146 (E): CA 56.273 56.273 57.118 -0.845 RESID 146 (E): CB 32.250 32.250 32.097 0.153 RESID 146 (E): H 8.390 8.390 8.387 0.003 RESID 147 (D): N 120.137 120.137 117.382 2.755 RESID 147 (D): HA 4.567 4.567 4.470 0.097 RESID 147 (D): C 178.126 178.126 173.908 4.218 RESID 147 (D): CA 58.001 58.001 55.560 2.441 RESID 147 (D): CB 43.250 43.250 42.412 0.838 RESID 147 (D): H 8.599 8.599 8.323 0.276 RESID 148 (R): N 115.655 115.655 120.761 -5.106 RESID 148 (R): HA 4.698 4.698 4.690 0.008 RESID 148 (R): C 177.704 177.704 174.365 3.339 RESID 148 (R): CA 52.960 52.960 55.441 -2.481 RESID 148 (R): CB 30.814 30.814 30.868 -0.054 RESID 148 (R): H 9.762 9.762 7.962 1.800 RESID 149 (Q): N 116.313 116.313 119.981 -3.668 RESID 149 (Q): HA 5.299 5.299 4.072 1.227 RESID 149 (Q): C 175.142 175.142 173.436 1.706 RESID 149 (Q): CA 53.401 53.401 55.803 -2.402 RESID 149 (Q): CB 30.841 30.841 27.497 3.344 RESID 149 (Q): H 7.622 7.622 8.201 -0.579 RESID 150 (P): HA 4.681 4.681 4.418 0.263 RESID 150 (P): C 179.483 179.483 175.398 4.085 RESID 150 (P): CA 65.326 65.326 62.593 2.733 RESID 150 (P): CB 30.652 30.652 32.069 -1.417 RESID 151 (E): N 122.981 122.981 119.194 3.787 RESID 151 (E): HA 4.401 4.401 4.461 -0.060 RESID 151 (E): C 177.041 177.041 176.239 0.802 RESID 151 (E): CA 58.398 58.398 55.053 3.345 RESID 151 (E): CB 27.582 27.582 32.530 -4.948 RESID 151 (E): H 10.520 10.520 8.125 2.395 RESID 152 (L): N 120.119 120.119 117.504 2.615 RESID 152 (L): HA 4.691 4.691 3.980 0.711 RESID 152 (L): C 177.222 177.222 176.755 0.467 RESID 152 (L): CA 54.309 54.309 55.505 -1.196 RESID 152 (L): CB 41.935 41.935 40.237 1.698 RESID 152 (L): H 7.589 7.589 8.834 -1.245 RESID 153 (T): N 119.637 119.637 115.569 4.068 RESID 153 (T): HA 3.592 3.592 4.002 -0.410 RESID 153 (T): C 174.178 174.178 176.074 -1.896 RESID 153 (T): CA 67.960 67.960 66.426 1.534 RESID 153 (T): CB 69.023 69.023 68.486 0.537 RESID 153 (T): H 7.469 7.469 8.313 -0.844 RESID 154 (A): N 123.665 123.665 122.261 1.404 RESID 154 (A): HA 3.888 3.888 4.099 -0.211 RESID 154 (A): C 180.417 180.417 179.721 0.696 RESID 154 (A): CA 56.538 56.538 55.099 1.439 RESID 154 (A): CB 17.222 17.222 18.241 -1.019 RESID 154 (A): H 9.077 9.077 8.372 0.705 RESID 155 (E): N 119.661 119.661 119.495 0.166 RESID 155 (E): HA 4.252 4.252 4.021 0.231 RESID 155 (E): C 178.518 178.518 179.395 -0.877 RESID 155 (E): CA 58.818 58.818 59.831 -1.013 RESID 155 (E): CB 29.707 29.707 29.413 0.294 RESID 155 (E): H 8.647 8.647 8.035 0.612 RESID 156 (R): N 120.739 120.739 120.019 0.720 RESID 156 (R): HA 4.218 4.218 4.297 -0.079 RESID 156 (R): C 177.252 177.252 179.037 -1.785 RESID 156 (R): CA 60.469 60.469 59.655 0.814 RESID 156 (R): CB 31.023 31.023 30.348 0.675 RESID 156 (R): H 8.129 8.129 8.301 -0.172 RESID 157 (V): N 117.372 117.372 119.932 -2.560 RESID 157 (V): HA 3.319 3.319 3.576 -0.257 RESID 157 (V): C 177.192 177.192 177.828 -0.636 RESID 157 (V): CA 67.400 67.400 66.825 0.575 RESID 157 (V): CB 31.832 31.832 31.351 0.481 RESID 157 (V): H 8.578 8.578 8.522 0.056 RESID 158 (E): N 118.631 118.631 121.070 -2.439 RESID 158 (E): HA 4.197 4.197 4.161 0.036 RESID 158 (E): C 179.995 179.995 179.382 0.613 RESID 158 (E): CA 59.738 59.738 59.863 -0.125 RESID 158 (E): CB 29.177 29.177 29.460 -0.283 RESID 158 (E): H 8.046 8.046 8.320 -0.274 RESID 159 (K): N 118.860 118.860 119.954 -1.094 RESID 159 (K): HA 4.186 4.186 4.117 0.069 RESID 159 (K): C 179.844 179.844 178.992 0.852 RESID 159 (K): CA 59.995 59.995 60.130 -0.135 RESID 159 (K): CB 33.692 33.692 32.596 1.096 RESID 159 (K): H 8.522 8.522 8.287 0.235 RESID 160 (W): N 125.100 125.100 121.460 3.640 RESID 160 (W): HA 4.370 4.370 4.507 -0.137 RESID 160 (W): C 178.006 178.006 177.959 0.047 RESID 160 (W): CA 62.814 62.814 61.670 1.144 RESID 160 (W): CB 28.792 28.792 29.406 -0.614 RESID 160 (W): H 9.076 9.076 8.362 0.714 RESID 161 (V): N 118.402 118.402 118.930 -0.528 RESID 161 (V): HA 3.370 3.370 3.196 0.174 RESID 161 (V): C 179.392 179.392 178.430 0.962 RESID 161 (V): CA 67.004 67.004 66.886 0.118 RESID 161 (V): CB 30.350 30.350 31.102 -0.752 RESID 161 (V): H 9.024 9.024 8.803 0.221 RESID 162 (K): N 123.209 123.209 119.875 3.334 RESID 162 (K): HA 4.002 4.002 3.951 0.051 RESID 162 (K): C 178.759 178.759 179.218 -0.459 RESID 162 (K): CA 60.372 60.372 59.840 0.532 RESID 162 (K): CB 32.364 32.364 32.192 0.172 RESID 162 (K): H 7.820 7.820 8.326 -0.506 RESID 163 (Q): N 121.722 121.722 118.622 3.100 RESID 163 (Q): HA 4.190 4.190 4.067 0.123 RESID 163 (Q): C 179.935 179.935 178.574 1.361 RESID 163 (Q): CA 59.726 59.726 58.525 1.201 RESID 163 (Q): CB 29.022 29.022 28.753 0.269 RESID 163 (Q): H 8.126 8.126 7.951 0.175 RESID 164 (I): N 114.390 114.390 116.840 -2.450 RESID 164 (I): HA 3.990 3.990 3.548 0.442 RESID 164 (I): C 178.156 178.156 177.697 0.459 RESID 164 (I): CA 65.176 65.176 64.695 0.481 RESID 164 (I): CB 37.678 37.678 36.900 0.778 RESID 164 (I): H 9.110 9.110 8.126 0.984 RESID 165 (S): N 119.660 119.660 116.829 2.831 RESID 165 (S): HA 3.976 3.976 3.931 0.045 RESID 165 (S): C 176.438 176.438 176.094 0.344 RESID 165 (S): CA 63.180 63.180 63.362 -0.182 RESID 165 (S): CB 62.383 62.383 62.882 -0.499 RESID 165 (S): H 8.278 8.278 8.351 -0.073 RESID 166 (E): N 122.290 122.290 119.714 2.576 RESID 166 (E): HA 4.210 4.210 4.090 0.120 RESID 166 (E): C 179.965 179.965 178.855 1.110 RESID 166 (E): CA 59.195 59.195 58.284 0.911 RESID 166 (E): CB 29.244 29.244 29.114 0.130 RESID 166 (E): H 7.345 7.345 7.672 -0.327 RESID 167 (E): N 120.787 120.787 120.406 0.381 RESID 167 (E): HA 3.939 3.939 3.932 0.007 RESID 167 (E): C 178.518 178.518 177.753 0.765 RESID 167 (E): CA 60.000 60.000 58.659 1.341 RESID 167 (E): CB 30.800 30.800 29.721 1.079 RESID 167 (E): H 8.413 8.413 7.804 0.609 RESID 168 (L): N 115.420 115.420 115.948 -0.528 RESID 168 (L): HA 4.137 4.137 4.293 -0.156 RESID 168 (L): C 175.896 175.896 176.368 -0.472 RESID 168 (L): CA 54.780 54.780 54.595 0.185 RESID 168 (L): CB 43.300 43.300 41.616 1.684 RESID 168 (L): H 8.553 8.553 8.018 0.535 RESID 169 (H): N 113.347 113.347 113.980 -0.633 RESID 169 (H): HA 4.351 4.351 4.290 0.061 RESID 169 (H): C 175.835 175.835 176.649 -0.814 RESID 169 (H): CA 56.273 56.273 57.069 -0.796 RESID 169 (H): CB 25.722 25.722 26.748 -1.026 RESID 169 (H): H 7.550 7.550 7.419 0.131 RESID 170 (L): N 117.250 117.250 118.859 -1.609 RESID 170 (L): HA 4.003 4.003 4.069 -0.066 RESID 170 (L): C 178.096 178.096 178.092 0.004 RESID 170 (L): CA 57.968 57.968 57.668 0.300 RESID 170 (L): CB 41.858 41.858 41.220 0.638 RESID 170 (L): H 8.069 8.069 8.288 -0.219 RESID 171 (D): N 117.300 117.300 119.322 -2.022 RESID 171 (D): HA 4.335 4.335 4.303 0.032 RESID 171 (D): C 177.915 177.915 178.202 -0.287 RESID 171 (D): CA 56.690 56.690 57.775 -1.085 RESID 171 (D): CB 40.060 40.060 40.701 -0.641 RESID 171 (D): H 8.732 8.732 8.500 0.232 RESID 172 (E): N 119.203 119.203 117.884 1.319 RESID 172 (E): HA 4.227 4.227 4.159 0.068 RESID 172 (E): C 178.277 178.277 177.826 0.451 RESID 172 (E): CA 58.132 58.132 58.449 -0.317 RESID 172 (E): CB 30.000 30.000 29.526 0.474 RESID 172 (E): H 7.804 7.804 7.787 0.017 RESID 173 (I): N 119.519 119.519 116.770 2.749 RESID 173 (I): HA 4.053 4.053 4.068 -0.015 RESID 173 (I): C 178.006 178.006 178.786 -0.780 RESID 173 (I): CA 63.600 63.600 61.737 1.863 RESID 173 (I): CB 39.000 39.000 38.174 0.826 RESID 173 (I): H 7.787 7.787 7.594 0.193 RESID 174 (L): N 121.260 121.260 119.656 1.604 RESID 174 (L): HA 4.286 4.286 4.180 0.106 RESID 174 (L): C 177.704 177.704 178.253 -0.549 RESID 174 (L): CA 56.273 56.273 57.907 -1.634 RESID 174 (L): CB 42.459 42.459 41.800 0.659 RESID 174 (L): H 8.241 8.241 8.332 -0.091 RESID 175 (N): N 118.280 118.280 117.811 0.469 RESID 175 (N): HA 4.829 4.829 4.778 0.051 RESID 175 (N): C 173.846 173.846 175.129 -1.283 RESID 175 (N): CA 53.222 53.222 51.921 1.301 RESID 175 (N): CB 39.271 39.271 38.907 0.364 RESID 175 (N): H 7.883 7.883 8.158 -0.275 N HA C CA CB H RESID 3 (I): 1.777 0.342 -0.178 0.289 0.945 0.134 RESID 4 (T): -1.475 0.002 -1.319 0.207 -0.765 0.204 RESID 5 (G): 4.138 ----- -1.148 0.334 ----- -0.291 RESID 6 (I): 0.305 0.461 0.706 -1.190 -1.122 -0.253 RESID 7 (F): 1.222 -0.047 -0.310 -0.237 -0.250 0.092 RESID 8 (F): -0.498 0.933 -3.188 -0.299 2.156 -0.214 RESID 9 (G): -0.814 ----- -0.125 0.628 ----- -0.347 RESID 10 (S): -0.666 0.218 0.237 0.435 -0.548 0.472 RESID 11 (D): -16.509 0.442 1.993 -0.332 -1.220 2.370 RESID 12 (T): -2.095 0.463 -0.829 -2.447 -0.489 1.133 RESID 13 (G): 2.171 ----- 2.080 1.435 ----- -0.358 RESID 14 (N): 10.415 0.004 1.642 2.073 -2.296 2.459 RESID 15 (T): 5.270 0.363 0.949 1.347 -0.570 3.335 RESID 16 (E): -0.547 -0.344 -1.366 0.189 0.077 -1.401 RESID 17 (N): -0.808 -0.150 0.787 0.798 -0.653 0.025 RESID 18 (I): -0.959 -0.138 -0.351 -0.520 -1.829 0.742 RESID 19 (A): 0.757 -0.266 -0.680 0.082 0.757 -0.276 RESID 20 (K): -2.208 -0.154 0.610 0.397 -0.216 0.105 RESID 21 (M): 5.111 -0.127 0.580 0.552 1.725 0.184 RESID 22 (I): 1.405 -0.291 0.035 0.205 0.055 0.375 RESID 23 (Q): -0.635 -0.409 -1.391 0.316 -0.668 -0.432 RESID 24 (K): 1.235 -0.138 -0.567 0.634 0.400 -0.405 RESID 25 (Q): 1.200 -0.126 0.332 0.381 -0.057 0.011 RESID 26 (L): 0.456 -0.197 -0.621 0.771 0.420 0.159 RESID 27 (G): 1.102 ----- 1.389 -0.505 ----- 0.095 RESID 28 (K): 1.829 -0.079 -0.648 0.609 -0.404 0.139 RESID 29 (D): -0.099 0.024 -1.044 -1.344 -0.956 0.516 RESID 30 (V): 2.314 0.075 -0.288 -0.166 0.175 0.038 RESID 31 (A): 4.117 0.397 0.179 -0.410 1.421 -0.112 RESID 32 (D): -0.884 -0.157 0.251 0.440 -0.972 -0.526 RESID 33 (V): -0.336 -0.019 -0.413 -0.147 -0.469 0.299 RESID 34 (H): 0.793 -0.507 -0.654 -1.219 -0.734 -0.168 RESID 35 (D): 5.366 -1.506 2.979 -0.132 -1.733 -0.153 RESID 36 (I): -20.270 0.129 -1.628 -3.608 2.010 0.775 RESID 37 (A): -0.129 0.087 0.097 -1.174 0.678 -0.321 RESID 38 (K): 0.296 0.216 0.219 -1.520 0.420 -0.431 RESID 39 (S): -1.220 0.523 -2.151 0.765 1.407 -0.444 RESID 40 (S): 3.288 0.167 0.136 -1.293 1.095 1.498 RESID 41 (K): -0.868 -0.268 -0.557 0.498 0.951 0.201 RESID 42 (E): 0.360 -0.160 0.240 1.296 -0.689 0.174 RESID 43 (D): -0.853 0.014 -0.622 0.957 -0.227 0.122 RESID 44 (L): -1.179 -0.302 -0.756 1.851 0.924 -1.320 RESID 45 (E): -3.483 -0.509 -0.861 -0.062 1.397 -0.487 RESID 46 (A): -2.755 -0.040 -1.017 0.133 0.510 -0.605 RESID 47 (Y): -0.958 0.316 -0.192 -2.399 2.216 -0.180 RESID 48 (D): 1.419 -0.070 -0.162 0.687 -1.416 1.046 RESID 49 (I): -0.228 0.198 0.672 0.256 -0.788 -0.414 RESID 50 (L): 1.292 0.344 -0.554 -0.946 2.677 -0.000 RESID 51 (L): -1.798 0.653 0.451 -0.781 0.556 -0.119 RESID 52 (L): -2.080 0.298 -2.342 -0.737 -1.765 -0.227 RESID 53 (G): -1.244 ----- 3.088 -0.042 ----- 0.006 RESID 54 (I): 2.146 1.072 ----- -0.777 0.945 0.460 RESID 55 (P): ----- 0.654 -1.326 -0.037 -0.029 ----- RESID 56 (T): -4.087 -0.220 -2.139 -0.739 -0.965 -1.004 RESID 57 (W): 5.065 -1.907 -2.188 -0.079 1.478 -0.010 RESID 58 (Y): -6.760 0.341 -1.243 0.607 -0.263 -2.350 RESID 59 (Y): -5.229 -0.143 -0.037 1.159 -2.016 -0.133 RESID 60 (G): 0.602 ----- 0.268 1.303 ----- 0.049 RESID 61 (E): 0.490 0.015 -0.357 -0.557 -0.838 0.137 RESID 62 (A): -1.622 -0.280 -0.736 -0.064 1.034 0.118 RESID 63 (Q): 2.369 -0.269 -0.381 1.631 ----- -2.349 RESID 64 (C): 1.161 0.065 -1.595 -0.518 -0.251 0.271 RESID 65 (D): -0.358 -0.064 0.446 0.784 0.723 -1.350 RESID 66 (W): 1.352 0.169 -0.662 0.835 0.564 -1.227 RESID 67 (D): 0.722 -0.208 1.955 0.241 1.676 0.063 RESID 68 (D): -2.591 -0.051 -0.599 -0.192 -0.357 0.223 RESID 69 (F): 1.606 0.095 0.675 -0.550 2.090 0.088 RESID 70 (F): 2.563 0.798 -0.237 -2.720 -0.663 -0.021 RESID 71 (P): ----- -0.145 1.692 1.457 -0.167 ----- RESID 72 (T): 0.771 -0.273 0.000 1.645 -1.667 -0.273 RESID 73 (L): 0.928 0.087 -0.013 0.090 1.581 0.147 RESID 74 (E): -4.382 -0.325 -0.778 -0.821 0.990 -0.286 RESID 75 (E): -1.480 0.058 1.108 0.210 0.732 -0.126 RESID 76 (I): 3.534 -0.040 0.046 1.292 0.192 0.411 RESID 77 (D): 2.603 0.372 1.412 -0.644 -0.151 0.367 RESID 78 (F): 1.027 -0.510 -0.211 3.016 0.866 0.366 RESID 79 (N): 0.939 0.005 0.138 1.192 0.573 0.244 RESID 80 (G): 0.687 ----- -0.495 0.034 ----- -0.274 RESID 81 (K): -2.510 0.648 -0.005 -0.898 0.355 0.377 RESID 82 (L): 2.707 0.299 -0.622 -0.855 1.229 -0.371 RESID 83 (V): -0.661 0.581 -0.737 -1.046 1.063 -0.103 RESID 84 (A): -0.678 -0.273 -0.481 0.504 0.847 -0.186 RESID 85 (L): 2.819 -0.055 -1.383 -0.091 0.854 2.149 RESID 86 (F): -2.037 -0.025 -0.178 -0.503 1.156 0.210 RESID 87 (G): -1.402 ----- -1.517 0.724 ----- 0.091 RESID 88 (C): -2.383 0.289 0.499 1.163 -0.483 -2.998 RESID 89 (G): 2.156 ----- 1.837 1.440 ----- 0.193 RESID 90 (D): 5.503 1.019 1.090 -0.502 -0.666 0.292 RESID 91 (Q): 3.137 -0.891 -2.380 1.497 -0.745 1.504 RESID 92 (E): -3.148 0.484 0.458 -1.463 0.749 -0.014 RESID 93 (D): 4.366 -0.331 -1.021 0.420 -2.196 -0.556 RESID 94 (Y): -2.761 -0.100 -1.292 -0.788 -0.176 -2.014 RESID 95 (A): -1.366 0.007 0.816 1.128 1.737 -0.530 RESID 96 (E): 0.424 0.080 -1.152 -0.214 -0.192 0.654 RESID 97 (Y): 7.640 0.620 4.780 0.151 2.262 0.436 RESID 98 (F): 0.029 0.504 -1.180 0.242 0.080 -0.226 RESID 99 (C): -4.431 -0.087 -0.340 2.716 -1.060 -0.350 RESID 100 (D): -5.195 -0.365 1.850 0.576 0.790 -1.037 RESID 101 (A): -2.463 -0.129 -0.882 0.304 0.174 1.091 RESID 102 (L): -4.161 -0.306 0.565 0.412 1.217 -0.501 RESID 103 (G): -0.982 ----- -0.300 -0.803 ----- -1.128 RESID 104 (T): 0.174 -0.164 0.093 -1.152 -0.467 -0.073 RESID 105 (I): -2.644 -0.062 0.137 0.946 0.284 0.146 RESID 106 (R): 5.200 -0.258 -1.453 -0.004 -2.721 -0.967 RESID 107 (D): -0.066 -0.094 -0.048 -0.294 -1.043 0.021 RESID 108 (I): 0.471 -0.156 0.632 0.503 0.188 -0.295 RESID 109 (I): -6.462 -0.186 -0.051 -0.258 -0.377 -0.878 RESID 110 (E): 4.484 -0.077 0.316 2.111 -0.526 0.410 RESID 111 (P): ----- 0.280 -0.642 0.326 -0.570 ----- RESID 112 (R): -1.520 0.108 -0.916 0.501 0.913 -1.258 RESID 113 (G): 0.667 ----- 0.175 0.469 ----- -0.126 RESID 114 (A): -1.519 -0.628 -0.834 1.038 0.048 -0.458 RESID 115 (T): 0.926 -0.024 -0.722 0.126 0.524 -0.963 RESID 116 (I): -0.205 0.263 1.120 -0.253 -0.450 -0.121 RESID 117 (V): 2.270 -0.166 -0.833 -0.317 -2.312 0.019 RESID 118 (G): 0.363 ----- 0.653 2.176 ----- 0.045 RESID 119 (H): -1.531 -0.009 0.482 -2.022 -1.027 0.823 RESID 120 (W): -2.232 0.912 -0.865 -0.542 2.737 -0.728 RESID 121 (P): ----- 0.729 -0.479 1.047 0.175 ----- RESID 122 (T): -2.795 0.049 0.729 -0.448 -0.331 -0.578 RESID 123 (A): 3.165 0.380 1.463 1.324 1.460 -0.830 RESID 124 (G): 6.529 ----- -0.152 0.814 ----- 0.932 RESID 125 (Y): -3.970 1.045 -0.102 -2.900 1.458 0.365 RESID 126 (H): -3.725 0.604 -0.946 -0.696 -0.966 2.263 RESID 127 (F): 0.863 0.443 -3.249 0.170 -0.990 0.948 RESID 128 (E): 0.782 0.002 -0.186 -0.612 0.856 -0.400 RESID 129 (A): 3.295 -0.053 -0.988 0.255 0.443 1.088 RESID 130 (S): -5.935 -0.132 1.816 -0.482 1.279 -0.382 RESID 131 (K): 3.599 0.153 -1.577 -0.604 0.493 0.903 RESID 132 (G): 1.040 ----- -0.486 0.733 ----- 0.964 RESID 133 (L): -2.745 0.656 1.356 -0.123 -1.352 -0.392 RESID 134 (A): -1.162 -0.149 -0.546 -0.613 -0.735 0.233 RESID 135 (D): -1.128 -0.218 -0.346 -0.299 -3.165 0.476 RESID 136 (D): -7.055 0.158 -0.690 0.974 -0.164 -0.189 RESID 137 (D): -4.275 0.203 1.329 -0.830 0.181 -0.091 RESID 138 (H): 0.551 0.235 1.299 1.071 -0.673 0.119 RESID 139 (F): 0.950 0.190 0.088 -0.262 2.976 0.324 RESID 140 (V): -1.439 -0.525 -2.679 -2.403 0.230 0.234 RESID 141 (G): 1.927 ----- -1.909 0.779 ----- -0.714 RESID 142 (L): -2.597 -0.506 -0.926 0.140 -2.641 -0.443 RESID 143 (A): -1.289 -0.208 0.020 -0.707 -0.609 -2.367 RESID 144 (I): 7.523 -0.651 -0.146 -3.062 -2.595 0.476 RESID 145 (D): 0.069 1.149 2.407 -1.163 -0.285 -0.537 RESID 146 (E): 5.093 0.216 1.630 -0.845 0.153 0.003 RESID 147 (D): 2.755 0.097 4.218 2.441 0.838 0.276 RESID 148 (R): -5.106 0.008 3.339 -2.481 -0.054 1.800 RESID 149 (Q): -3.668 1.227 1.706 -2.402 3.344 -0.579 RESID 150 (P): ----- 0.263 4.085 2.733 -1.417 ----- RESID 151 (E): 3.787 -0.060 0.802 3.345 -4.948 2.395 RESID 152 (L): 2.615 0.711 0.467 -1.196 1.698 -1.245 RESID 153 (T): 4.068 -0.410 -1.896 1.534 0.537 -0.844 RESID 154 (A): 1.404 -0.211 0.696 1.439 -1.019 0.705 RESID 155 (E): 0.166 0.231 -0.877 -1.013 0.294 0.612 RESID 156 (R): 0.720 -0.079 -1.785 0.814 0.675 -0.172 RESID 157 (V): -2.560 -0.257 -0.636 0.575 0.481 0.056 RESID 158 (E): -2.439 0.036 0.613 -0.125 -0.283 -0.274 RESID 159 (K): -1.094 0.069 0.852 -0.135 1.096 0.235 RESID 160 (W): 3.640 -0.137 0.047 1.144 -0.614 0.714 RESID 161 (V): -0.528 0.174 0.962 0.118 -0.752 0.221 RESID 162 (K): 3.334 0.051 -0.459 0.532 0.172 -0.506 RESID 163 (Q): 3.100 0.123 1.361 1.201 0.269 0.175 RESID 164 (I): -2.450 0.442 0.459 0.481 0.778 0.984 RESID 165 (S): 2.831 0.045 0.344 -0.182 -0.499 -0.073 RESID 166 (E): 2.576 0.120 1.110 0.911 0.130 -0.327 RESID 167 (E): 0.381 0.007 0.765 1.341 1.079 0.609 RESID 168 (L): -0.528 -0.156 -0.472 0.185 1.684 0.535 RESID 169 (H): -0.633 0.061 -0.814 -0.796 -1.026 0.131 RESID 170 (L): -1.609 -0.066 0.004 0.300 0.638 -0.219 RESID 171 (D): -2.022 0.032 -0.287 -1.085 -0.641 0.232 RESID 172 (E): 1.319 0.068 0.451 -0.317 0.474 0.017 RESID 173 (I): 2.749 -0.015 -0.780 1.863 0.826 0.193 RESID 174 (L): 1.604 0.106 -0.549 -1.634 0.659 -0.091 RESID 175 (N): 0.469 0.051 -1.283 1.301 0.364 -0.275 DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 168 Average Difference: 0.005 +/- 3.510 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 189 Average Difference: -0.062 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 173 Average Difference: 0.061 +/- 1.295 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 174 Average Difference: -0.094 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 158 Average Difference: -0.059 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.839 ppm Count: 168 Average Difference: -0.006 +/- 0.841 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.626 -0.374 RESID 2 (A): C 174.479 174.479 177.345 -2.866 RESID 2 (A): CA 53.468 53.468 52.763 0.705 RESID 2 (A): CB 19.167 19.167 19.572 -0.405 RESID 3 (I): N 116.571 116.571 116.227 0.344 RESID 3 (I): HA 4.545 4.545 4.646 -0.101 RESID 3 (I): C 175.806 175.806 176.000 -0.194 RESID 3 (I): CA 63.195 63.195 61.727 1.468 RESID 3 (I): CB 39.410 39.410 39.359 0.051 RESID 3 (I): H 8.456 8.456 8.616 -0.160 RESID 4 (T): N 115.734 115.734 118.694 -2.960 RESID 4 (T): HA 5.124 5.124 5.037 0.087 RESID 4 (T): C 172.410 172.410 173.444 -1.034 RESID 4 (T): CA 61.724 61.724 61.664 0.060 RESID 4 (T): CB 70.059 70.059 70.256 -0.197 RESID 4 (T): H 8.244 8.244 8.211 0.033 RESID 5 (G): N 116.016 116.016 113.414 2.602 RESID 5 (G): C 171.077 171.077 172.448 -1.371 RESID 5 (G): CA 43.509 43.509 43.078 0.431 RESID 5 (G): H 8.554 8.554 8.993 -0.439 RESID 6 (I): N 126.504 126.504 126.491 0.013 RESID 6 (I): HA 5.451 5.451 4.853 0.598 RESID 6 (I): C 175.245 175.245 174.506 0.739 RESID 6 (I): CA 59.918 59.918 61.135 -1.217 RESID 6 (I): CB 38.208 38.208 38.930 -0.722 RESID 6 (I): H 8.719 8.719 8.918 -0.199 RESID 7 (F): N 127.559 127.559 126.854 0.705 RESID 7 (F): HA 5.613 5.613 5.491 0.122 RESID 7 (F): C 174.634 174.634 175.011 -0.377 RESID 7 (F): CA 55.663 55.663 56.066 -0.403 RESID 7 (F): CB 41.688 41.688 41.726 -0.038 RESID 7 (F): H 9.609 9.609 9.572 0.037 RESID 8 (F): N 120.006 120.006 120.843 -0.837 RESID 8 (F): HA 6.224 6.224 5.426 0.798 RESID 8 (F): C 171.212 171.212 174.411 -3.199 RESID 8 (F): CA 54.679 54.679 54.877 -0.198 RESID 8 (F): CB 43.521 43.521 41.764 1.757 RESID 8 (F): H 8.545 8.545 8.908 -0.363 RESID 9 (G): N 109.650 109.650 109.981 -0.331 RESID 9 (G): C 172.512 172.512 172.618 -0.106 RESID 9 (G): CA 44.318 44.318 43.778 0.540 RESID 9 (G): H 7.701 7.701 7.998 -0.297 RESID 10 (S): N 115.953 115.953 116.352 -0.399 RESID 10 (S): HA 5.001 5.001 4.782 0.219 RESID 10 (S): C 173.439 173.439 173.294 0.145 RESID 10 (S): CA 58.308 58.308 58.133 0.175 RESID 10 (S): CB 66.423 66.423 66.723 -0.300 RESID 10 (S): H 8.634 8.634 8.118 0.516 RESID 11 (D): N 104.000 104.000 120.562 -16.562 RESID 11 (D): HA 4.974 4.974 4.713 0.261 RESID 11 (D): C 179.108 179.108 177.263 1.845 RESID 11 (D): CA 55.549 55.549 55.370 0.179 RESID 11 (D): CB 40.100 40.100 41.365 -1.265 RESID 11 (D): H 11.201 11.201 8.696 2.505 RESID 12 (T): N 112.000 112.000 111.082 0.918 RESID 12 (T): HA 4.804 4.804 4.520 0.284 RESID 12 (T): C 175.080 175.080 175.039 0.041 RESID 12 (T): CA 60.237 60.237 63.348 -3.111 RESID 12 (T): CB 68.567 68.567 69.743 -1.176 RESID 12 (T): H 9.311 9.311 8.344 0.967 RESID 13 (G): N 112.221 112.221 110.648 1.573 RESID 13 (G): C 176.690 176.690 174.959 1.731 RESID 13 (G): CA 46.300 46.300 45.068 1.232 RESID 13 (G): H 8.000 8.000 8.238 -0.238 RESID 14 (N): N 128.520 128.520 119.073 9.447 RESID 14 (N): HA 4.626 4.626 4.453 0.173 RESID 14 (N): C 178.888 178.888 177.222 1.666 RESID 14 (N): CA 57.064 57.064 55.466 1.598 RESID 14 (N): CB 36.834 36.834 38.687 -1.853 RESID 14 (N): H 11.112 11.112 8.588 2.524 RESID 15 (T): N 122.550 122.550 116.689 5.861 RESID 15 (T): HA 4.369 4.369 4.074 0.295 RESID 15 (T): C 176.786 176.786 175.213 1.573 RESID 15 (T): CA 67.325 67.325 65.276 2.049 RESID 15 (T): CB 67.961 67.961 68.554 -0.593 RESID 15 (T): H 11.327 11.327 7.847 3.480 RESID 16 (E): N 120.578 120.578 122.392 -1.814 RESID 16 (E): HA 2.287 2.287 2.296 -0.009 RESID 16 (E): C 176.642 176.642 177.792 -1.150 RESID 16 (E): CA 59.069 59.069 59.356 -0.287 RESID 16 (E): CB 28.377 28.377 29.043 -0.666 RESID 16 (E): H 6.590 6.590 8.068 -1.478 RESID 17 (N): N 118.000 118.000 117.762 0.238 RESID 17 (N): HA 4.310 4.310 4.431 -0.121 RESID 17 (N): C 178.255 178.255 177.714 0.541 RESID 17 (N): CA 56.301 56.301 55.635 0.666 RESID 17 (N): CB 37.638 37.638 37.950 -0.312 RESID 17 (N): H 7.705 7.705 7.555 0.150 RESID 18 (I): N 119.430 119.430 120.151 -0.721 RESID 18 (I): HA 3.652 3.652 3.758 -0.106 RESID 18 (I): C 177.564 177.564 177.759 -0.195 RESID 18 (I): CA 62.500 62.500 63.063 -0.563 RESID 18 (I): CB 34.551 34.551 36.476 -1.925 RESID 18 (I): H 8.141 8.141 7.250 0.891 RESID 19 (A): N 123.208 123.208 122.473 0.735 RESID 19 (A): HA 3.669 3.669 3.881 -0.212 RESID 19 (A): C 178.888 178.888 179.554 -0.666 RESID 19 (A): CA 55.655 55.655 55.484 0.171 RESID 19 (A): CB 18.815 18.815 18.071 0.744 RESID 19 (A): H 8.304 8.304 8.412 -0.108 RESID 20 (K): N 116.460 116.460 118.912 -2.452 RESID 20 (K): HA 3.816 3.816 3.975 -0.159 RESID 20 (K): C 179.666 179.666 179.026 0.640 RESID 20 (K): CA 59.822 59.822 59.400 0.422 RESID 20 (K): CB 32.098 32.098 32.313 -0.215 RESID 20 (K): H 7.722 7.722 7.822 -0.100 RESID 21 (M): N 123.880 123.880 118.831 5.049 RESID 21 (M): HA 3.946 3.946 4.023 -0.077 RESID 21 (M): C 179.435 179.435 178.856 0.579 RESID 21 (M): CA 59.662 59.662 59.199 0.463 RESID 21 (M): CB 34.262 34.262 32.487 1.775 RESID 21 (M): H 8.336 8.336 8.201 0.135 RESID 22 (I): N 122.065 122.065 120.146 1.919 RESID 22 (I): HA 3.245 3.245 3.555 -0.310 RESID 22 (I): C 177.592 177.592 177.620 -0.028 RESID 22 (I): CA 65.724 65.724 65.466 0.258 RESID 22 (I): CB 37.677 37.677 37.651 0.026 RESID 22 (I): H 8.500 8.500 7.856 0.644 RESID 23 (Q): N 119.264 119.264 119.943 -0.679 RESID 23 (Q): HA 3.444 3.444 3.846 -0.402 RESID 23 (Q): C 177.017 177.017 178.298 -1.281 RESID 23 (Q): CA 59.691 59.691 59.281 0.410 RESID 23 (Q): CB 27.848 27.848 28.629 -0.781 RESID 23 (Q): H 7.985 7.985 8.377 -0.392 RESID 24 (K): N 118.970 118.970 117.628 1.342 RESID 24 (K): HA 3.920 3.920 4.027 -0.107 RESID 24 (K): C 178.427 178.427 179.185 -0.758 RESID 24 (K): CA 59.160 59.160 58.716 0.444 RESID 24 (K): CB 32.364 32.364 31.927 0.437 RESID 24 (K): H 7.942 7.942 8.342 -0.400 RESID 25 (Q): N 118.400 118.400 117.470 0.930 RESID 25 (Q): HA 4.003 4.003 4.110 -0.107 RESID 25 (Q): C 178.226 178.226 177.958 0.268 RESID 25 (Q): CA 58.083 58.083 57.794 0.289 RESID 25 (Q): CB 28.910 28.910 28.845 0.065 RESID 25 (Q): H 7.636 7.636 7.547 0.089 RESID 26 (L): N 119.080 119.080 118.561 0.519 RESID 26 (L): HA 4.019 4.019 4.195 -0.176 RESID 26 (L): C 177.247 177.247 177.830 -0.583 RESID 26 (L): CA 57.069 57.069 56.152 0.917 RESID 26 (L): CB 43.149 43.149 42.566 0.583 RESID 26 (L): H 8.098 8.098 7.813 0.285 RESID 27 (G): N 107.750 107.750 106.380 1.370 RESID 27 (G): C 175.231 175.231 174.932 0.299 RESID 27 (G): CA 44.060 44.060 44.479 -0.419 RESID 27 (G): H 8.050 8.050 8.101 -0.051 RESID 28 (K): N 125.187 125.187 122.568 2.619 RESID 28 (K): HA 4.223 4.223 4.119 0.104 RESID 28 (K): C 176.372 176.372 176.977 -0.605 RESID 28 (K): CA 58.929 58.929 58.305 0.624 RESID 28 (K): CB 32.098 32.098 32.472 -0.374 RESID 28 (K): H 8.786 8.786 8.546 0.240 RESID 29 (D): N 115.960 115.960 115.789 0.171 RESID 29 (D): HA 4.575 4.575 4.584 -0.009 RESID 29 (D): C 176.437 176.437 177.545 -1.108 RESID 29 (D): CA 55.210 55.210 55.900 -0.690 RESID 29 (D): CB 39.802 39.802 40.606 -0.804 RESID 29 (D): H 8.919 8.919 8.118 0.801 RESID 30 (V): N 120.609 120.609 118.525 2.084 RESID 30 (V): HA 4.056 4.056 4.157 -0.101 RESID 30 (V): C 174.656 174.656 175.047 -0.391 RESID 30 (V): CA 63.720 63.720 62.790 0.930 RESID 30 (V): CB 32.838 32.838 33.050 -0.212 RESID 30 (V): H 7.573 7.573 7.680 -0.107 RESID 31 (A): N 123.100 123.100 120.422 2.678 RESID 31 (A): HA 5.531 5.531 5.206 0.325 RESID 31 (A): C 175.174 175.174 174.791 0.383 RESID 31 (A): CA 50.162 50.162 50.361 -0.199 RESID 31 (A): CB 23.331 23.331 22.512 0.819 RESID 31 (A): H 7.951 7.951 8.155 -0.204 RESID 32 (D): N 121.576 121.576 120.149 1.427 RESID 32 (D): HA 4.869 4.869 4.983 -0.114 RESID 32 (D): C 174.771 174.771 174.184 0.587 RESID 32 (D): CA 52.412 52.412 51.627 0.785 RESID 32 (D): CB 43.787 43.787 44.972 -1.185 RESID 32 (D): H 8.175 8.175 8.577 -0.402 RESID 33 (V): N 120.428 120.428 121.462 -1.034 RESID 33 (V): HA 4.657 4.657 4.810 -0.153 RESID 33 (V): C 174.252 174.252 174.969 -0.717 RESID 33 (V): CA 61.303 61.303 61.128 0.175 RESID 33 (V): CB 33.876 33.876 33.873 0.003 RESID 33 (V): H 8.397 8.397 8.124 0.273 RESID 34 (H): N 125.285 125.285 124.306 0.979 RESID 34 (H): HA 4.553 4.553 4.966 -0.413 RESID 34 (H): C 171.920 171.920 172.711 -0.791 RESID 34 (H): CA 53.571 53.571 54.933 -1.362 RESID 34 (H): CB 33.420 33.420 34.064 -0.644 RESID 34 (H): H 8.945 8.945 9.220 -0.275 RESID 35 (D): N 124.120 124.120 118.929 5.191 RESID 35 (D): HA 3.297 3.297 5.033 -1.736 RESID 35 (D): C 179.780 179.780 176.743 3.037 RESID 35 (D): CA 51.756 51.756 52.398 -0.642 RESID 35 (D): CB 41.396 41.396 42.983 -1.587 RESID 35 (D): H 8.589 8.589 8.743 -0.154 RESID 36 (I): N 106.681 106.681 127.121 -20.440 RESID 36 (I): HA 3.554 3.554 3.487 0.067 RESID 36 (I): C 175.404 175.404 177.121 -1.717 RESID 36 (I): CA 59.350 59.350 62.801 -3.451 RESID 36 (I): CB 39.271 39.271 37.291 1.980 RESID 36 (I): H 9.705 9.705 9.010 0.695 RESID 37 (A): N 123.095 123.095 122.820 0.275 RESID 37 (A): HA 4.089 4.089 4.003 0.086 RESID 37 (A): C 178.140 178.140 178.494 -0.354 RESID 37 (A): CA 53.616 53.616 54.564 -0.948 RESID 37 (A): CB 19.346 19.346 18.465 0.881 RESID 37 (A): H 8.261 8.261 8.726 -0.465 RESID 38 (K): N 115.312 115.312 117.388 -2.076 RESID 38 (K): HA 4.611 4.611 4.237 0.374 RESID 38 (K): C 176.498 176.498 176.964 -0.466 RESID 38 (K): CA 54.147 54.147 56.899 -2.752 RESID 38 (K): CB 33.426 33.426 32.968 0.458 RESID 38 (K): H 7.437 7.437 7.958 -0.521 RESID 39 (S): N 115.623 115.623 116.574 -0.951 RESID 39 (S): HA 5.019 5.019 4.518 0.501 RESID 39 (S): C 171.402 171.402 173.567 -2.165 RESID 39 (S): CA 58.929 58.929 59.563 -0.634 RESID 39 (S): CB 65.538 65.538 63.842 1.696 RESID 39 (S): H 7.051 7.051 7.430 -0.379 RESID 40 (S): N 118.860 118.860 116.277 2.583 RESID 40 (S): HA 5.025 5.025 4.878 0.147 RESID 40 (S): C 174.741 174.741 175.033 -0.292 RESID 40 (S): CA 56.003 56.003 57.027 -1.024 RESID 40 (S): CB 67.416 67.416 65.293 2.123 RESID 40 (S): H 9.377 9.377 8.182 1.195 RESID 41 (K): N 122.504 122.504 122.782 -0.278 RESID 41 (K): HA 3.738 3.738 3.941 -0.203 RESID 41 (K): C 177.391 177.391 178.005 -0.614 RESID 41 (K): CA 60.973 60.973 59.879 1.095 RESID 41 (K): CB 33.307 33.307 32.160 1.147 RESID 41 (K): H 9.098 9.098 8.843 0.255 RESID 42 (E): N 115.836 115.836 115.625 0.211 RESID 42 (E): HA 4.128 4.128 4.154 -0.026 RESID 42 (E): C 178.773 178.773 177.598 1.175 RESID 42 (E): CA 59.992 59.992 57.703 2.289 RESID 42 (E): CB 28.644 28.644 29.311 -0.667 RESID 42 (E): H 8.839 8.839 8.519 0.320 RESID 43 (D): N 119.589 119.589 121.128 -1.539 RESID 43 (D): HA 4.486 4.486 4.445 0.041 RESID 43 (D): C 177.564 177.564 177.887 -0.323 RESID 43 (D): CA 57.601 57.601 56.647 0.955 RESID 43 (D): CB 40.806 40.806 40.893 -0.087 RESID 43 (D): H 7.794 7.794 7.804 -0.010 RESID 44 (L): N 118.745 118.745 118.432 0.313 RESID 44 (L): HA 3.971 3.971 4.226 -0.255 RESID 44 (L): C 178.600 178.600 179.118 -0.518 RESID 44 (L): CA 59.882 59.882 57.833 2.049 RESID 44 (L): CB 42.724 42.724 41.843 0.881 RESID 44 (L): H 6.854 6.854 7.619 -0.765 RESID 45 (E): N 114.280 114.280 117.254 -2.974 RESID 45 (E): HA 3.627 3.627 4.138 -0.511 RESID 45 (E): C 176.988 176.988 177.241 -0.253 RESID 45 (E): CA 58.676 58.676 58.250 0.426 RESID 45 (E): CB 30.238 30.238 29.269 0.969 RESID 45 (E): H 7.571 7.571 7.715 -0.144 RESID 46 (A): N 118.860 118.860 120.862 -2.002 RESID 46 (A): HA 4.038 4.038 4.080 -0.042 RESID 46 (A): C 176.901 176.901 177.840 -0.939 RESID 46 (A): CA 53.319 53.319 53.358 -0.039 RESID 46 (A): CB 19.081 19.081 19.046 0.035 RESID 46 (A): H 7.026 7.026 7.490 -0.464 RESID 47 (Y): N 115.674 115.674 116.313 -0.639 RESID 47 (Y): HA 4.731 4.731 4.552 0.179 RESID 47 (Y): C 175.807 175.807 175.180 0.627 RESID 47 (Y): CA 57.607 57.607 58.816 -1.209 RESID 47 (Y): CB 41.662 41.662 40.141 1.521 RESID 47 (Y): H 7.277 7.277 7.532 -0.255 RESID 48 (D): N 121.598 121.598 120.064 1.534 RESID 48 (D): HA 4.908 4.908 4.851 0.057 RESID 48 (D): C 175.030 175.030 175.790 -0.760 RESID 48 (D): CA 55.208 55.208 54.926 0.282 RESID 48 (D): CB 41.646 41.646 42.931 -1.285 RESID 48 (D): H 9.546 9.546 8.564 0.982 RESID 49 (I): N 119.608 119.608 120.039 -0.431 RESID 49 (I): HA 5.294 5.294 5.001 0.293 RESID 49 (I): C 175.059 175.059 174.444 0.615 RESID 49 (I): CA 60.530 60.530 60.384 0.146 RESID 49 (I): CB 40.068 40.068 40.500 -0.432 RESID 49 (I): H 7.331 7.331 8.016 -0.685 RESID 50 (L): N 127.901 127.901 127.138 0.763 RESID 50 (L): HA 5.660 5.660 5.355 0.305 RESID 50 (L): C 174.598 174.598 175.259 -0.661 RESID 50 (L): CA 52.819 52.819 53.326 -0.507 RESID 50 (L): CB 48.037 48.037 43.704 4.333 RESID 50 (L): H 9.095 9.095 9.061 0.034 RESID 51 (L): N 123.440 123.440 125.841 -2.401 RESID 51 (L): HA 6.032 6.032 5.354 0.678 RESID 51 (L): C 175.894 175.894 175.499 0.395 RESID 51 (L): CA 53.311 53.311 54.218 -0.907 RESID 51 (L): CB 44.318 44.318 44.186 0.132 RESID 51 (L): H 9.275 9.275 9.409 -0.134 RESID 52 (L): N 123.320 123.320 125.709 -2.389 RESID 52 (L): HA 5.656 5.656 5.404 0.252 RESID 52 (L): C 173.763 173.763 175.832 -2.069 RESID 52 (L): CA 52.877 52.877 53.585 -0.708 RESID 52 (L): CB 41.486 41.486 43.707 -2.221 RESID 52 (L): H 9.024 9.024 9.221 -0.197 RESID 53 (G): N 110.739 110.739 112.011 -1.272 RESID 53 (G): C 174.530 174.530 171.377 3.153 RESID 53 (G): CA 42.989 42.989 42.801 0.188 RESID 53 (G): H 9.283 9.283 9.299 -0.016 RESID 54 (I): N 126.032 126.032 123.578 2.454 RESID 54 (I): HA 5.206 5.206 4.160 1.046 RESID 54 (I): CA 56.007 56.007 56.533 -0.526 RESID 54 (I): CB 42.990 42.990 41.895 1.095 RESID 54 (I): H 9.136 9.136 8.493 0.643 RESID 55 (P): HA 5.317 5.317 4.837 0.480 RESID 55 (P): C 174.771 174.771 176.242 -1.471 RESID 55 (P): CA 61.748 61.748 61.885 -0.137 RESID 55 (P): CB 33.014 33.014 32.568 0.446 RESID 56 (T): N 113.710 113.710 118.898 -5.188 RESID 56 (T): HA 4.582 4.582 4.837 -0.255 RESID 56 (T): C 171.719 171.719 173.964 -2.245 RESID 56 (T): CA 62.383 62.383 62.727 -0.344 RESID 56 (T): CB 69.692 69.692 70.677 -0.985 RESID 56 (T): H 6.599 6.599 8.088 -1.489 RESID 57 (W): N 130.050 130.050 124.495 5.555 RESID 57 (W): HA 2.626 2.626 4.737 -2.111 RESID 57 (W): C 172.611 172.611 175.550 -2.939 RESID 57 (W): CA 56.275 56.275 56.461 -0.186 RESID 57 (W): CB 34.754 34.754 32.528 2.226 RESID 57 (W): H 8.865 8.865 8.975 -0.110 RESID 58 (Y): N 112.793 112.793 120.475 -7.682 RESID 58 (Y): HA 4.216 4.216 4.039 0.177 RESID 58 (Y): C 173.619 173.619 174.682 -1.063 RESID 58 (Y): CA 59.200 59.200 58.474 0.727 RESID 58 (Y): CB 36.200 36.200 37.626 -1.426 RESID 58 (Y): H 5.730 5.730 8.895 -3.165 RESID 59 (Y): N 112.220 112.220 118.240 -6.020 RESID 59 (Y): HA 3.395 3.395 3.510 -0.115 RESID 59 (Y): C 175.865 175.865 175.298 0.567 RESID 59 (Y): CA 59.460 59.460 57.786 1.674 RESID 59 (Y): CB 33.610 33.610 35.304 -1.694 RESID 59 (Y): H 7.661 7.661 7.671 -0.011 RESID 60 (G): N 104.550 104.550 105.632 -1.082 RESID 60 (G): C 174.483 174.483 174.477 0.006 RESID 60 (G): CA 46.178 46.178 45.344 0.834 RESID 60 (G): H 8.142 8.142 7.968 0.174 RESID 61 (E): N 120.991 120.991 119.315 1.676 RESID 61 (E): HA 4.438 4.438 4.934 -0.496 RESID 61 (E): C 175.548 175.548 175.375 0.173 RESID 61 (E): CA 55.476 55.476 54.786 0.690 RESID 61 (E): CB 30.500 30.500 33.611 -3.111 RESID 61 (E): H 8.307 8.307 8.423 -0.116 RESID 62 (A): N 122.750 122.750 123.987 -1.237 RESID 62 (A): HA 4.206 4.206 4.538 -0.332 RESID 62 (A): C 176.671 176.671 177.332 -0.661 RESID 62 (A): CA 51.810 51.810 51.854 -0.044 RESID 62 (A): CB 21.206 21.206 19.934 1.272 RESID 62 (A): H 8.722 8.722 8.592 0.130 RESID 63 (Q): N 120.579 120.579 118.855 1.724 RESID 63 (Q): HA 3.886 3.886 4.105 -0.219 RESID 63 (Q): C 176.757 176.757 177.113 -0.356 RESID 63 (Q): CA 57.609 57.609 55.516 2.093 RESID 63 (Q): H 6.302 6.302 8.605 -2.303 RESID 64 (C): N 125.487 125.487 124.662 0.825 RESID 64 (C): HA 4.111 4.111 3.954 0.157 RESID 64 (C): C 174.972 174.972 176.102 -1.130 RESID 64 (C): CA 61.489 61.489 62.126 -0.637 RESID 64 (C): CB 27.582 27.582 27.412 0.171 RESID 64 (C): H 9.091 9.091 8.636 0.455 RESID 65 (D): N 120.298 120.298 119.160 1.138 RESID 65 (D): HA 4.399 4.399 4.374 0.025 RESID 65 (D): C 179.000 179.000 177.856 1.144 RESID 65 (D): CA 58.132 58.132 57.835 0.297 RESID 65 (D): CB 41.223 41.223 40.381 0.842 RESID 65 (D): H 7.093 7.093 8.448 -1.355 RESID 66 (W): N 122.608 122.608 120.391 2.217 RESID 66 (W): HA 4.216 4.216 4.296 -0.080 RESID 66 (W): C 176.930 176.930 177.658 -0.728 RESID 66 (W): CA 60.523 60.523 58.519 2.004 RESID 66 (W): CB 29.961 29.961 29.845 0.116 RESID 66 (W): H 7.394 7.394 7.764 -0.370 RESID 67 (D): N 118.860 118.860 118.655 0.205 RESID 67 (D): HA 3.525 3.525 3.449 0.076 RESID 67 (D): C 179.579 179.579 177.675 1.904 RESID 67 (D): CA 57.341 57.341 56.898 0.443 RESID 67 (D): CB 42.400 42.400 40.622 1.778 RESID 67 (D): H 8.087 8.087 7.858 0.229 RESID 68 (D): N 116.220 116.220 118.456 -2.236 RESID 68 (D): HA 4.356 4.356 4.453 -0.097 RESID 68 (D): C 176.873 176.873 176.893 -0.020 RESID 68 (D): CA 56.255 56.255 55.972 0.283 RESID 68 (D): CB 40.807 40.807 41.187 -0.380 RESID 68 (D): H 8.056 8.056 8.040 0.016 RESID 69 (F): N 120.493 120.493 117.460 3.033 RESID 69 (F): HA 4.363 4.363 4.495 -0.132 RESID 69 (F): C 177.103 177.103 176.044 1.059 RESID 69 (F): CA 58.929 58.929 58.608 0.321 RESID 69 (F): CB 41.530 41.530 40.532 0.998 RESID 69 (F): H 7.659 7.659 7.566 0.093 RESID 70 (F): N 122.293 122.293 120.422 1.871 RESID 70 (F): HA 5.018 5.018 4.246 0.772 RESID 70 (F): C 174.396 174.396 174.704 -0.308 RESID 70 (F): CA 59.123 59.123 61.259 -2.136 RESID 70 (F): CB 34.755 34.755 35.461 -0.706 RESID 70 (F): H 8.197 8.197 8.344 -0.147 RESID 71 (P): HA 4.398 4.398 4.329 0.069 RESID 71 (P): C 179.118 179.118 177.316 1.802 RESID 71 (P): CA 66.367 66.367 64.984 1.383 RESID 71 (P): CB 30.930 30.930 31.166 -0.235 RESID 72 (T): N 114.461 114.461 113.091 1.370 RESID 72 (T): HA 3.816 3.816 4.219 -0.403 RESID 72 (T): C 176.498 176.498 176.722 -0.224 RESID 72 (T): CA 65.803 65.803 64.428 1.375 RESID 72 (T): CB 67.203 67.203 68.753 -1.550 RESID 72 (T): H 7.534 7.534 7.665 -0.131 RESID 73 (L): N 124.812 124.812 122.267 2.545 RESID 73 (L): HA 4.090 4.090 3.980 0.110 RESID 73 (L): C 177.996 177.996 177.883 0.113 RESID 73 (L): CA 58.151 58.151 58.049 0.102 RESID 73 (L): CB 43.786 43.786 41.525 2.261 RESID 73 (L): H 8.123 8.123 8.077 0.046 RESID 74 (E): N 111.877 111.877 113.880 -2.003 RESID 74 (E): HA 3.825 3.825 4.203 -0.378 RESID 74 (E): C 176.930 176.930 177.113 -0.183 RESID 74 (E): CA 57.675 57.675 57.575 0.099 RESID 74 (E): CB 30.021 30.021 29.295 0.726 RESID 74 (E): H 7.933 7.933 7.551 0.382 RESID 75 (E): N 116.571 116.571 118.269 -1.698 RESID 75 (E): HA 4.347 4.347 4.236 0.111 RESID 75 (E): C 177.045 177.045 176.821 0.224 RESID 75 (E): CA 56.026 56.026 56.588 -0.562 RESID 75 (E): CB 30.509 30.509 30.750 -0.241 RESID 75 (E): H 7.659 7.659 7.764 -0.105 RESID 76 (I): N 123.080 123.080 121.326 1.754 RESID 76 (I): HA 3.777 3.777 3.702 0.075 RESID 76 (I): C 174.656 174.656 174.488 0.168 RESID 76 (I): CA 62.074 62.074 62.893 -0.819 RESID 76 (I): CB 39.005 39.005 38.545 0.460 RESID 76 (I): H 7.468 7.468 7.558 -0.089 RESID 77 (D): N 126.540 126.540 125.065 1.475 RESID 77 (D): HA 4.813 4.813 4.520 0.293 RESID 77 (D): C 176.614 176.614 174.837 1.777 RESID 77 (D): CA 53.141 53.141 53.749 -0.608 RESID 77 (D): CB 40.865 40.865 42.059 -1.194 RESID 77 (D): H 8.605 8.605 8.644 -0.039 RESID 78 (F): N 124.583 124.583 122.303 2.280 RESID 78 (F): HA 4.160 4.160 4.690 -0.530 RESID 78 (F): C 175.347 175.347 175.308 0.039 RESID 78 (F): CA 59.142 59.142 56.264 2.877 RESID 78 (F): CB 40.168 40.168 39.673 0.495 RESID 78 (F): H 8.053 8.053 7.727 0.326 RESID 79 (N): N 121.321 121.321 121.071 0.250 RESID 79 (N): HA 4.517 4.517 4.560 -0.043 RESID 79 (N): C 176.815 176.815 176.148 0.667 RESID 79 (N): CA 56.452 56.452 55.419 1.033 RESID 79 (N): CB 38.739 38.739 38.253 0.486 RESID 79 (N): H 8.695 8.695 8.524 0.171 RESID 80 (G): N 114.150 114.150 112.527 1.623 RESID 80 (G): C 174.195 174.195 174.938 -0.743 RESID 80 (G): CA 45.646 45.646 45.468 0.178 RESID 80 (G): H 8.646 8.646 8.624 0.022 RESID 81 (K): N 119.318 119.318 120.585 -1.267 RESID 81 (K): HA 5.037 5.037 4.516 0.521 RESID 81 (K): C 176.268 176.268 175.441 0.827 RESID 81 (K): CA 55.996 55.996 55.380 0.616 RESID 81 (K): CB 33.955 33.955 33.551 0.404 RESID 81 (K): H 8.295 8.295 7.953 0.342 RESID 82 (L): N 127.000 127.000 122.171 4.829 RESID 82 (L): HA 5.230 5.230 5.134 0.096 RESID 82 (L): C 175.347 175.347 176.205 -0.858 RESID 82 (L): CA 53.804 53.804 53.974 -0.170 RESID 82 (L): CB 44.151 44.151 42.844 1.307 RESID 82 (L): H 8.407 8.407 8.634 -0.227 RESID 83 (V): N 121.665 121.665 122.249 -0.584 RESID 83 (V): HA 5.840 5.840 5.200 0.640 RESID 83 (V): C 173.417 173.417 173.982 -0.565 RESID 83 (V): CA 59.202 59.202 60.528 -1.326 RESID 83 (V): CB 36.348 36.348 36.018 0.330 RESID 83 (V): H 8.960 8.960 9.129 -0.169 RESID 84 (A): N 128.017 128.017 126.002 2.015 RESID 84 (A): HA 5.333 5.333 5.584 -0.251 RESID 84 (A): C 175.231 175.231 175.566 -0.335 RESID 84 (A): CA 50.428 50.428 50.152 0.276 RESID 84 (A): CB 24.128 24.128 23.043 1.085 RESID 84 (A): H 9.021 9.021 9.031 -0.010 RESID 85 (L): N 124.220 124.220 121.324 2.896 RESID 85 (L): HA 5.612 5.612 5.621 -0.009 RESID 85 (L): C 174.454 174.454 176.008 -1.554 RESID 85 (L): CA 52.973 52.973 53.189 -0.216 RESID 85 (L): CB 45.912 45.912 44.676 1.236 RESID 85 (L): H 11.134 11.134 8.885 2.249 RESID 86 (F): N 114.461 114.461 117.992 -3.531 RESID 86 (F): HA 5.222 5.222 5.194 0.028 RESID 86 (F): C 173.619 173.619 173.858 -0.239 RESID 86 (F): CA 54.678 54.678 54.935 -0.257 RESID 86 (F): CB 42.980 42.980 41.873 1.107 RESID 86 (F): H 8.829 8.829 8.974 -0.145 RESID 87 (G): N 104.437 104.437 106.516 -2.079 RESID 87 (G): C 170.423 170.423 171.626 -1.203 RESID 87 (G): CA 45.930 45.930 45.052 0.878 RESID 87 (G): H 8.496 8.496 8.950 -0.454 RESID 88 (C): N 114.166 114.166 119.289 -5.123 RESID 88 (C): HA 6.003 6.003 4.741 1.262 RESID 88 (C): C 174.425 174.425 173.588 0.837 RESID 88 (C): CA 56.538 56.538 58.011 -1.474 RESID 88 (C): CB 31.301 31.301 31.386 -0.085 RESID 88 (C): H 5.354 5.354 8.286 -2.932 RESID 89 (G): N 109.463 109.463 110.183 -0.720 RESID 89 (G): C 173.187 173.187 172.390 0.797 RESID 89 (G): CA 46.443 46.443 44.953 1.490 RESID 89 (G): H 8.404 8.404 8.054 0.350 RESID 90 (D): N 123.090 123.090 118.610 4.480 RESID 90 (D): HA 5.799 5.799 4.651 1.148 RESID 90 (D): C 176.095 176.095 175.356 0.739 RESID 90 (D): CA 52.553 52.553 52.873 -0.320 RESID 90 (D): CB 43.255 43.255 42.647 0.609 RESID 90 (D): H 8.698 8.698 8.411 0.287 RESID 91 (Q): N 123.780 123.780 123.262 0.518 RESID 91 (Q): HA 3.696 3.696 4.275 -0.579 RESID 91 (Q): C 173.639 173.639 174.718 -1.079 RESID 91 (Q): CA 57.060 57.060 55.003 2.057 RESID 91 (Q): CB 29.441 29.441 28.542 0.899 RESID 91 (Q): H 9.675 9.675 8.576 1.099 RESID 92 (E): N 118.631 118.631 120.546 -1.915 RESID 92 (E): HA 4.591 4.591 4.446 0.145 RESID 92 (E): C 177.247 177.247 177.100 0.147 RESID 92 (E): CA 57.336 57.336 58.196 -0.860 RESID 92 (E): CB 30.770 30.770 30.977 -0.206 RESID 92 (E): H 8.396 8.396 8.869 -0.473 RESID 93 (D): N 120.889 120.889 118.788 2.101 RESID 93 (D): HA 4.282 4.282 4.674 -0.392 RESID 93 (D): C 175.986 175.986 177.276 -1.290 RESID 93 (D): CA 55.425 55.425 54.995 0.430 RESID 93 (D): CB 40.250 40.250 42.373 -2.123 RESID 93 (D): H 7.779 7.779 8.716 -0.937 RESID 94 (Y): N 117.028 117.028 119.731 -2.703 RESID 94 (Y): HA 4.685 4.685 4.796 -0.111 RESID 94 (Y): C 175.519 175.519 177.237 -1.718 RESID 94 (Y): CA 56.379 56.379 58.021 -1.642 RESID 94 (Y): CB 36.842 36.842 37.897 -1.055 RESID 94 (Y): H 6.693 6.693 8.828 -2.135 RESID 95 (A): N 121.950 121.950 124.121 -2.171 RESID 95 (A): HA 4.156 4.156 4.193 -0.037 RESID 95 (A): C 179.723 179.723 178.971 0.752 RESID 95 (A): CA 55.923 55.923 55.228 0.695 RESID 95 (A): CB 20.555 20.555 18.640 1.915 RESID 95 (A): H 6.962 6.962 8.411 -1.449 RESID 96 (E): N 115.884 115.884 118.785 -2.901 RESID 96 (E): HA 4.306 4.306 4.048 0.258 RESID 96 (E): C 174.684 174.684 177.850 -3.166 RESID 96 (E): CA 56.985 56.985 58.908 -1.923 RESID 96 (E): CB 29.176 29.176 29.248 -0.072 RESID 96 (E): H 9.327 9.327 8.908 0.419 RESID 97 (Y): N 121.836 121.836 114.515 7.321 RESID 97 (Y): HA 5.409 5.409 4.715 0.694 RESID 97 (Y): C 179.953 179.953 175.495 4.458 RESID 97 (Y): CA 56.442 56.442 56.054 0.388 RESID 97 (Y): CB 41.292 41.292 37.908 3.384 RESID 97 (Y): H 8.175 8.175 7.733 0.442 RESID 98 (F): N 124.580 124.580 123.739 0.841 RESID 98 (F): HA 5.137 5.137 4.522 0.615 RESID 98 (F): C 174.742 174.742 175.413 -0.671 RESID 98 (F): CA 58.663 58.663 59.570 -0.907 RESID 98 (F): CB 38.655 38.655 38.864 -0.209 RESID 98 (F): H 7.889 7.889 7.702 0.187 RESID 99 (C): N 120.329 120.329 122.999 -2.670 RESID 99 (C): HA 3.652 3.652 3.772 -0.120 RESID 99 (C): C 175.087 175.087 175.607 -0.520 RESID 99 (C): CA 62.876 62.876 60.177 2.699 RESID 99 (C): CB 24.000 24.000 25.242 -1.242 RESID 99 (C): H 8.617 8.617 8.888 -0.271 RESID 100 (D): N 116.705 116.705 121.798 -5.093 RESID 100 (D): HA 3.945 3.945 4.330 -0.385 RESID 100 (D): C 178.888 178.888 176.892 1.996 RESID 100 (D): CA 58.128 58.128 57.475 0.653 RESID 100 (D): CB 41.950 41.950 41.111 0.839 RESID 100 (D): H 7.104 7.104 8.268 -1.164 RESID 101 (A): N 118.631 118.631 121.442 -2.811 RESID 101 (A): HA 4.151 4.151 4.300 -0.149 RESID 101 (A): C 178.600 178.600 179.370 -0.770 RESID 101 (A): CA 54.397 54.397 53.900 0.497 RESID 101 (A): CB 18.810 18.810 18.658 0.152 RESID 101 (A): H 8.716 8.716 7.620 1.096 RESID 102 (L): N 115.083 115.083 119.370 -4.287 RESID 102 (L): HA 3.614 3.614 3.916 -0.302 RESID 102 (L): C 179.573 179.573 179.074 0.499 RESID 102 (L): CA 57.844 57.844 57.620 0.224 RESID 102 (L): CB 42.714 42.714 41.592 1.122 RESID 102 (L): H 7.171 7.171 7.896 -0.725 RESID 103 (G): N 104.501 104.501 104.946 -0.445 RESID 103 (G): C 175.145 175.145 175.376 -0.231 RESID 103 (G): CA 46.708 46.708 47.656 -0.948 RESID 103 (G): H 7.365 7.365 7.887 -0.522 RESID 104 (T): N 118.860 118.860 118.342 0.518 RESID 104 (T): HA 3.737 3.737 3.908 -0.171 RESID 104 (T): C 176.354 176.354 176.314 0.040 RESID 104 (T): CA 65.799 65.799 66.220 -0.421 RESID 104 (T): CB 67.961 67.961 68.722 -0.761 RESID 104 (T): H 7.343 7.343 7.325 0.018 RESID 105 (I): N 118.663 118.663 121.264 -2.601 RESID 105 (I): HA 3.504 3.504 3.472 0.032 RESID 105 (I): C 177.391 177.391 177.123 0.268 RESID 105 (I): CA 65.550 65.550 64.536 1.014 RESID 105 (I): CB 37.750 37.750 37.410 0.341 RESID 105 (I): H 7.589 7.589 7.422 0.167 RESID 106 (R): N 126.041 126.041 120.625 5.416 RESID 106 (R): HA 3.580 3.580 3.828 -0.248 RESID 106 (R): C 176.614 176.614 177.997 -1.383 RESID 106 (R): CA 60.267 60.267 60.241 0.026 RESID 106 (R): CB 27.316 27.316 29.956 -2.639 RESID 106 (R): H 7.307 7.307 7.648 -0.341 RESID 107 (D): N 117.480 117.480 118.527 -1.047 RESID 107 (D): HA 4.348 4.348 4.439 -0.091 RESID 107 (D): C 177.189 177.189 177.801 -0.612 RESID 107 (D): CA 56.500 56.500 56.811 -0.311 RESID 107 (D): CB 39.674 39.674 40.660 -0.986 RESID 107 (D): H 8.202 8.202 8.106 0.096 RESID 108 (I): N 117.715 117.715 118.163 -0.448 RESID 108 (I): HA 3.856 3.856 3.888 -0.032 RESID 108 (I): C 178.427 178.427 177.490 0.937 RESID 108 (I): CA 63.977 63.977 63.579 0.398 RESID 108 (I): CB 39.451 39.451 38.762 0.689 RESID 108 (I): H 7.107 7.107 7.276 -0.169 RESID 109 (I): N 111.534 111.534 115.244 -3.710 RESID 109 (I): HA 3.735 3.735 4.122 -0.387 RESID 109 (I): C 177.305 177.305 177.362 -0.057 RESID 109 (I): CA 64.605 64.605 63.469 1.136 RESID 109 (I): CB 37.411 37.411 38.464 -1.053 RESID 109 (I): H 7.501 7.501 8.076 -0.575 RESID 110 (E): N 127.123 127.123 122.956 4.167 RESID 110 (E): HA 4.298 4.298 4.283 0.015 RESID 110 (E): C 177.391 177.391 176.572 0.819 RESID 110 (E): CA 62.331 62.331 60.493 1.838 RESID 110 (E): CB 27.848 27.848 28.298 -0.450 RESID 110 (E): H 8.867 8.867 8.513 0.354 RESID 111 (P): HA 4.616 4.616 4.324 0.292 RESID 111 (P): C 177.417 177.417 177.480 -0.063 RESID 111 (P): CA 65.235 65.235 64.697 0.538 RESID 111 (P): CB 31.035 31.035 31.357 -0.322 RESID 112 (R): N 114.612 114.612 115.454 -0.842 RESID 112 (R): HA 4.568 4.568 4.501 0.067 RESID 112 (R): C 175.792 175.792 176.835 -1.043 RESID 112 (R): CA 55.741 55.741 54.867 0.874 RESID 112 (R): CB 30.504 30.504 29.954 0.550 RESID 112 (R): H 6.542 6.542 7.734 -1.192 RESID 113 (G): N 106.474 106.474 106.936 -0.462 RESID 113 (G): C 174.347 174.347 174.030 0.317 RESID 113 (G): CA 45.640 45.640 45.364 0.276 RESID 113 (G): H 7.845 7.845 8.040 -0.195 RESID 114 (A): N 122.280 122.280 123.804 -1.524 RESID 114 (A): HA 4.279 4.279 4.733 -0.454 RESID 114 (A): C 176.785 176.785 177.134 -0.349 RESID 114 (A): CA 53.391 53.391 52.404 0.987 RESID 114 (A): CB 19.612 19.612 19.532 0.080 RESID 114 (A): H 7.535 7.535 7.431 0.104 RESID 115 (T): N 120.909 120.909 120.499 0.410 RESID 115 (T): HA 4.478 4.478 4.654 -0.176 RESID 115 (T): C 172.963 172.963 173.521 -0.558 RESID 115 (T): CA 62.825 62.825 62.864 -0.039 RESID 115 (T): CB 69.501 69.501 69.638 -0.137 RESID 115 (T): H 7.902 7.902 8.834 -0.932 RESID 116 (I): N 129.162 129.162 128.137 1.025 RESID 116 (I): HA 5.297 5.297 5.088 0.209 RESID 116 (I): C 177.056 177.056 176.130 0.926 RESID 116 (I): CA 60.523 60.523 60.398 0.125 RESID 116 (I): CB 38.300 38.300 39.899 -1.599 RESID 116 (I): H 8.784 8.784 8.559 0.225 RESID 117 (V): N 122.981 122.981 121.455 1.526 RESID 117 (V): HA 4.594 4.594 4.696 -0.102 RESID 117 (V): C 175.190 175.190 175.584 -0.394 RESID 117 (V): CA 58.929 58.929 59.946 -1.017 RESID 117 (V): CB 32.364 32.364 34.368 -2.005 RESID 117 (V): H 8.812 8.812 8.784 0.028 RESID 118 (G): N 108.558 108.558 106.614 1.944 RESID 118 (G): C 175.792 175.792 174.636 1.156 RESID 118 (G): CA 47.746 47.746 45.849 1.897 RESID 118 (G): H 9.297 9.297 9.037 0.260 RESID 119 (H): N 118.402 118.402 119.231 -0.829 RESID 119 (H): HA 4.772 4.772 4.794 -0.022 RESID 119 (H): C 175.866 175.866 175.490 0.376 RESID 119 (H): CA 55.602 55.602 57.614 -2.013 RESID 119 (H): CB 28.856 28.856 29.871 -1.015 RESID 119 (H): H 8.901 8.901 8.363 0.538 RESID 120 (W): N 124.300 124.300 127.672 -3.372 RESID 120 (W): HA 6.293 6.293 5.168 1.125 RESID 120 (W): C 173.113 173.113 173.750 -0.637 RESID 120 (W): CA 53.504 53.504 53.831 -0.327 RESID 120 (W): CB 35.286 35.286 32.191 3.095 RESID 120 (W): H 8.455 8.455 9.013 -0.558 RESID 121 (P): HA 4.597 4.597 4.833 -0.236 RESID 121 (P): C 176.243 176.243 177.024 -0.781 RESID 121 (P): CA 63.450 63.450 62.750 0.700 RESID 121 (P): CB 32.097 32.097 32.854 -0.757 RESID 122 (T): N 110.568 110.568 114.154 -3.586 RESID 122 (T): HA 4.232 4.232 4.313 -0.081 RESID 122 (T): C 176.424 176.424 175.568 0.856 RESID 122 (T): CA 62.079 62.079 63.218 -1.139 RESID 122 (T): CB 68.758 68.758 69.503 -0.745 RESID 122 (T): H 7.560 7.560 8.473 -0.913 RESID 123 (A): N 126.038 126.038 124.604 1.434 RESID 123 (A): HA 4.269 4.269 4.017 0.252 RESID 123 (A): C 178.862 178.862 177.400 1.462 RESID 123 (A): CA 53.882 53.882 52.691 1.191 RESID 123 (A): CB 18.284 18.284 17.255 1.029 RESID 123 (A): H 7.144 7.144 8.302 -1.158 RESID 124 (G): N 111.468 111.468 106.661 4.807 RESID 124 (G): C 173.775 173.775 174.100 -0.325 RESID 124 (G): CA 45.381 45.381 45.400 -0.019 RESID 124 (G): H 9.058 9.058 8.078 0.980 RESID 125 (Y): N 119.088 119.088 122.919 -3.831 RESID 125 (Y): HA 4.942 4.942 4.374 0.568 RESID 125 (Y): C 175.581 175.581 176.261 -0.680 RESID 125 (Y): CA 56.762 56.762 60.351 -3.589 RESID 125 (Y): CB 40.550 40.550 39.772 0.778 RESID 125 (Y): H 8.008 8.008 8.336 -0.328 RESID 126 (H): N 121.799 121.799 116.536 5.263 RESID 126 (H): HA 5.013 5.013 4.260 0.753 RESID 126 (H): C 171.969 171.969 173.914 -1.945 RESID 126 (H): CA 54.147 54.147 56.477 -2.330 RESID 126 (H): CB 28.387 28.387 28.357 0.030 RESID 126 (H): H 9.512 9.512 8.607 0.905 RESID 127 (F): N 117.258 117.258 117.727 -0.469 RESID 127 (F): HA 4.923 4.923 4.031 0.892 RESID 127 (F): C 172.722 172.722 176.034 -3.312 RESID 127 (F): CA 55.300 55.300 59.509 -4.209 RESID 127 (F): CB 39.754 39.754 39.443 0.312 RESID 127 (F): H 7.397 7.397 7.390 0.007 RESID 128 (E): N 120.484 120.484 117.804 2.680 RESID 128 (E): HA 4.363 4.363 4.310 0.053 RESID 128 (E): C 176.033 176.033 175.058 0.975 RESID 128 (E): CA 57.068 57.068 56.228 0.840 RESID 128 (E): CB 31.832 31.832 31.918 -0.086 RESID 128 (E): H 8.492 8.492 8.569 -0.077 RESID 129 (A): N 123.500 123.500 120.959 2.541 RESID 129 (A): HA 4.698 4.698 4.683 0.015 RESID 129 (A): C 174.016 174.016 175.873 -1.857 RESID 129 (A): CA 52.454 52.454 51.905 0.549 RESID 129 (A): CB 22.003 22.003 19.474 2.529 RESID 129 (A): H 9.155 9.155 8.018 1.137 RESID 130 (S): N 110.807 110.807 115.902 -5.095 RESID 130 (S): HA 4.942 4.942 4.656 0.286 RESID 130 (S): C 176.665 176.665 176.226 0.439 RESID 130 (S): CA 57.471 57.471 58.961 -1.490 RESID 130 (S): CB 67.205 67.205 63.729 3.476 RESID 130 (S): H 8.101 8.101 8.263 -0.162 RESID 131 (K): N 129.963 129.963 127.339 2.624 RESID 131 (K): HA 4.449 4.449 4.237 0.212 RESID 131 (K): C 176.533 176.533 177.841 -1.308 RESID 131 (K): CA 56.900 56.900 57.864 -0.964 RESID 131 (K): CB 32.629 32.629 32.152 0.477 RESID 131 (K): H 9.690 9.690 8.094 1.596 RESID 132 (G): N 107.870 107.870 106.528 1.342 RESID 132 (G): C 173.354 173.354 174.294 -0.940 RESID 132 (G): CA 45.646 45.646 45.520 0.126 RESID 132 (G): H 9.187 9.187 7.645 1.542 RESID 133 (L): N 119.088 119.088 120.814 -1.726 RESID 133 (L): HA 4.643 4.643 3.664 0.979 RESID 133 (L): C 177.748 177.748 176.119 1.629 RESID 133 (L): CA 55.476 55.476 55.294 0.182 RESID 133 (L): CB 40.504 40.504 41.894 -1.390 RESID 133 (L): H 7.098 7.098 7.495 -0.397 RESID 134 (A): N 125.720 125.720 126.674 -0.954 RESID 134 (A): HA 4.237 4.237 4.335 -0.098 RESID 134 (A): C 176.695 176.695 177.079 -0.384 RESID 134 (A): CA 52.288 52.288 52.761 -0.473 RESID 134 (A): CB 19.612 19.612 20.787 -1.175 RESID 134 (A): H 9.154 9.154 8.650 0.504 RESID 135 (D): N 114.952 114.952 116.418 -1.466 RESID 135 (D): HA 4.529 4.529 4.701 -0.172 RESID 135 (D): C 175.130 175.130 175.643 -0.513 RESID 135 (D): CA 52.960 52.960 53.066 -0.106 RESID 135 (D): CB 40.528 40.528 42.957 -2.429 RESID 135 (D): H 8.299 8.299 7.463 0.836 RESID 136 (D): N 114.870 114.870 120.713 -5.843 RESID 136 (D): HA 4.335 4.335 4.287 0.048 RESID 136 (D): C 176.303 176.303 176.810 -0.507 RESID 136 (D): CA 57.844 57.844 56.854 0.990 RESID 136 (D): CB 40.864 40.864 40.867 -0.003 RESID 136 (D): H 8.433 8.433 8.685 -0.252 RESID 137 (D): N 113.709 113.709 116.989 -3.280 RESID 137 (D): HA 4.831 4.831 4.669 0.162 RESID 137 (D): C 176.514 176.514 175.153 1.361 RESID 137 (D): CA 53.317 53.317 54.600 -1.283 RESID 137 (D): CB 42.458 42.458 42.498 -0.040 RESID 137 (D): H 8.232 8.232 8.248 -0.016 RESID 138 (H): N 117.829 117.829 112.465 5.364 RESID 138 (H): HA 5.282 5.282 5.139 0.143 RESID 138 (H): C 175.130 175.130 173.751 1.379 RESID 138 (H): CA 56.599 56.599 54.474 2.125 RESID 138 (H): CB 32.000 32.000 31.625 0.375 RESID 138 (H): H 7.764 7.764 7.256 0.508 RESID 139 (F): N 123.553 123.553 119.335 4.218 RESID 139 (F): HA 5.019 5.019 4.828 0.191 RESID 139 (F): C 177.477 177.477 177.076 0.401 RESID 139 (F): CA 58.559 58.559 58.470 0.089 RESID 139 (F): CB 42.872 42.872 40.118 2.754 RESID 139 (F): H 9.955 9.955 9.546 0.409 RESID 140 (V): N 119.420 119.420 120.616 -1.196 RESID 140 (V): HA 3.678 3.678 4.133 -0.455 RESID 140 (V): C 173.023 173.023 175.158 -2.135 RESID 140 (V): CA 62.117 62.117 63.494 -1.377 RESID 140 (V): CB 32.536 32.536 32.669 -0.133 RESID 140 (V): H 9.178 9.178 8.614 0.564 RESID 141 (G): N 105.680 105.680 103.377 2.303 RESID 141 (G): C 171.284 171.284 172.432 -1.148 RESID 141 (G): CA 44.721 44.721 43.904 0.817 RESID 141 (G): H 6.837 6.837 7.428 -0.591 RESID 142 (L): N 118.516 118.516 121.705 -3.189 RESID 142 (L): HA 3.047 3.047 3.741 -0.694 RESID 142 (L): C 173.725 173.725 174.893 -1.168 RESID 142 (L): CA 55.704 55.704 54.062 1.642 RESID 142 (L): CB 38.739 38.739 40.616 -1.877 RESID 142 (L): H 7.423 7.423 7.833 -0.410 RESID 143 (A): N 128.382 128.382 129.912 -1.530 RESID 143 (A): HA 4.474 4.474 4.315 0.159 RESID 143 (A): C 175.685 175.685 177.479 -1.794 RESID 143 (A): CA 49.631 49.631 50.899 -1.268 RESID 143 (A): CB 19.847 19.847 18.968 0.879 RESID 143 (A): H 5.414 5.414 7.637 -2.223 RESID 144 (I): N 126.754 126.754 114.747 12.007 RESID 144 (I): HA 4.315 4.315 3.652 0.663 RESID 144 (I): C 173.725 173.725 175.304 -1.579 RESID 144 (I): CA 56.721 56.721 62.872 -6.151 RESID 144 (I): CB 37.630 37.630 38.051 -0.421 RESID 144 (I): H 8.849 8.849 7.940 0.909 RESID 145 (D): N 125.518 125.518 117.990 7.528 RESID 145 (D): HA 5.796 5.796 4.786 1.010 RESID 145 (D): C 176.830 176.830 175.424 1.406 RESID 145 (D): CA 52.553 52.553 52.741 -0.188 RESID 145 (D): CB 43.502 43.502 43.924 -0.422 RESID 145 (D): H 8.088 8.088 7.736 0.352 RESID 146 (E): N 125.475 125.475 119.140 6.335 RESID 146 (E): HA 4.663 4.663 4.623 0.040 RESID 146 (E): C 177.132 177.132 174.827 2.305 RESID 146 (E): CA 56.273 56.273 56.075 0.198 RESID 146 (E): CB 32.250 32.250 32.236 0.014 RESID 146 (E): H 8.390 8.390 8.665 -0.275 RESID 147 (D): N 120.137 120.137 121.723 -1.586 RESID 147 (D): HA 4.567 4.567 4.489 0.078 RESID 147 (D): C 178.126 178.126 174.952 3.174 RESID 147 (D): CA 58.001 58.001 54.154 3.847 RESID 147 (D): CB 43.250 43.250 42.055 1.195 RESID 147 (D): H 8.599 8.599 8.359 0.240 RESID 148 (R): N 115.655 115.655 124.271 -8.616 RESID 148 (R): HA 4.698 4.698 3.975 0.723 RESID 148 (R): C 177.704 177.704 175.563 2.141 RESID 148 (R): CA 52.960 52.960 56.875 -3.915 RESID 148 (R): CB 30.814 30.814 28.668 2.146 RESID 148 (R): H 9.762 9.762 8.117 1.645 RESID 149 (Q): N 116.313 116.313 115.743 0.570 RESID 149 (Q): HA 5.299 5.299 3.889 1.410 RESID 149 (Q): C 175.142 175.142 173.504 1.638 RESID 149 (Q): CA 53.401 53.401 56.130 -2.729 RESID 149 (Q): CB 30.841 30.841 28.012 2.829 RESID 149 (Q): H 7.622 7.622 7.872 -0.250 RESID 150 (P): HA 4.681 4.681 4.330 0.351 RESID 150 (P): C 179.483 179.483 175.770 3.713 RESID 150 (P): CA 65.326 65.326 63.331 1.995 RESID 150 (P): CB 30.652 30.652 31.538 -0.886 RESID 151 (E): N 122.981 122.981 123.638 -0.657 RESID 151 (E): HA 4.401 4.401 4.475 -0.074 RESID 151 (E): C 177.041 177.041 175.562 1.479 RESID 151 (E): CA 58.398 58.398 55.424 2.974 RESID 151 (E): CB 27.582 27.582 31.973 -4.391 RESID 151 (E): H 10.520 10.520 8.395 2.125 RESID 152 (L): N 120.119 120.119 119.764 0.355 RESID 152 (L): HA 4.691 4.691 4.079 0.612 RESID 152 (L): C 177.222 177.222 177.028 0.194 RESID 152 (L): CA 54.309 54.309 55.575 -1.266 RESID 152 (L): CB 41.935 41.935 40.023 1.912 RESID 152 (L): H 7.589 7.589 8.858 -1.269 RESID 153 (T): N 119.637 119.637 115.439 4.198 RESID 153 (T): HA 3.592 3.592 4.151 -0.559 RESID 153 (T): C 174.178 174.178 176.393 -2.215 RESID 153 (T): CA 67.960 67.960 66.106 1.854 RESID 153 (T): CB 69.023 69.023 68.861 0.162 RESID 153 (T): H 7.469 7.469 8.194 -0.725 RESID 154 (A): N 123.665 123.665 123.070 0.595 RESID 154 (A): HA 3.888 3.888 4.232 -0.344 RESID 154 (A): C 180.417 180.417 179.532 0.885 RESID 154 (A): CA 56.538 56.538 54.909 1.629 RESID 154 (A): CB 17.222 17.222 17.975 -0.753 RESID 154 (A): H 9.077 9.077 8.290 0.787 RESID 155 (E): N 119.661 119.661 118.793 0.868 RESID 155 (E): HA 4.252 4.252 4.048 0.204 RESID 155 (E): C 178.518 178.518 179.217 -0.699 RESID 155 (E): CA 58.818 58.818 60.160 -1.342 RESID 155 (E): CB 29.707 29.707 28.881 0.826 RESID 155 (E): H 8.647 8.647 8.870 -0.223 RESID 156 (R): N 120.739 120.739 119.718 1.021 RESID 156 (R): HA 4.218 4.218 4.091 0.127 RESID 156 (R): C 177.252 177.252 178.618 -1.366 RESID 156 (R): CA 60.469 60.469 59.098 1.371 RESID 156 (R): CB 31.023 31.023 29.819 1.204 RESID 156 (R): H 8.129 8.129 7.465 0.664 RESID 157 (V): N 117.372 117.372 119.785 -2.413 RESID 157 (V): HA 3.319 3.319 3.462 -0.142 RESID 157 (V): C 177.192 177.192 177.887 -0.695 RESID 157 (V): CA 67.400 67.400 66.500 0.900 RESID 157 (V): CB 31.832 31.832 31.246 0.586 RESID 157 (V): H 8.578 8.578 7.898 0.680 RESID 158 (E): N 118.631 118.631 121.077 -2.446 RESID 158 (E): HA 4.197 4.197 4.207 -0.010 RESID 158 (E): C 179.995 179.995 179.328 0.667 RESID 158 (E): CA 59.738 59.738 59.795 -0.058 RESID 158 (E): CB 29.177 29.177 29.464 -0.287 RESID 158 (E): H 8.046 8.046 8.518 -0.472 RESID 159 (K): N 118.860 118.860 119.876 -1.016 RESID 159 (K): HA 4.186 4.186 4.070 0.116 RESID 159 (K): C 179.844 179.844 179.036 0.808 RESID 159 (K): CA 59.995 59.995 59.571 0.424 RESID 159 (K): CB 33.692 33.692 32.537 1.155 RESID 159 (K): H 8.522 8.522 8.124 0.398 RESID 160 (W): N 125.100 125.100 121.796 3.304 RESID 160 (W): HA 4.370 4.370 4.495 -0.125 RESID 160 (W): C 178.006 178.006 177.860 0.146 RESID 160 (W): CA 62.814 62.814 62.117 0.697 RESID 160 (W): CB 28.792 28.792 29.406 -0.614 RESID 160 (W): H 9.076 9.076 8.508 0.568 RESID 161 (V): N 118.402 118.402 119.361 -0.959 RESID 161 (V): HA 3.370 3.370 3.077 0.293 RESID 161 (V): C 179.392 179.392 178.018 1.374 RESID 161 (V): CA 67.004 67.004 66.947 0.057 RESID 161 (V): CB 30.350 30.350 31.491 -1.141 RESID 161 (V): H 9.024 9.024 8.702 0.322 RESID 162 (K): N 123.209 123.209 119.929 3.280 RESID 162 (K): HA 4.002 4.002 3.852 0.150 RESID 162 (K): C 178.759 178.759 179.028 -0.269 RESID 162 (K): CA 60.372 60.372 60.230 0.142 RESID 162 (K): CB 32.364 32.364 32.171 0.193 RESID 162 (K): H 7.820 7.820 8.137 -0.317 RESID 163 (Q): N 121.722 121.722 118.412 3.310 RESID 163 (Q): HA 4.190 4.190 4.235 -0.045 RESID 163 (Q): C 179.935 179.935 178.836 1.099 RESID 163 (Q): CA 59.726 59.726 58.802 0.924 RESID 163 (Q): CB 29.022 29.022 28.918 0.104 RESID 163 (Q): H 8.126 8.126 7.934 0.192 RESID 164 (I): N 114.390 114.390 116.026 -1.636 RESID 164 (I): HA 3.990 3.990 3.730 0.260 RESID 164 (I): C 178.156 178.156 177.761 0.395 RESID 164 (I): CA 65.176 65.176 64.288 0.888 RESID 164 (I): CB 37.678 37.678 37.009 0.669 RESID 164 (I): H 9.110 9.110 8.313 0.797 RESID 165 (S): N 119.660 119.660 117.707 1.953 RESID 165 (S): HA 3.976 3.976 3.991 -0.015 RESID 165 (S): C 176.438 176.438 176.852 -0.414 RESID 165 (S): CA 63.180 63.180 62.829 0.351 RESID 165 (S): CB 62.383 62.383 62.645 -0.263 RESID 165 (S): H 8.278 8.278 8.111 0.167 RESID 166 (E): N 122.290 122.290 121.723 0.567 RESID 166 (E): HA 4.210 4.210 3.933 0.277 RESID 166 (E): C 179.965 179.965 179.008 0.957 RESID 166 (E): CA 59.195 59.195 59.333 -0.138 RESID 166 (E): CB 29.244 29.244 29.375 -0.131 RESID 166 (E): H 7.345 7.345 7.741 -0.396 RESID 167 (E): N 120.787 120.787 119.655 1.132 RESID 167 (E): HA 3.939 3.939 3.938 0.001 RESID 167 (E): C 178.518 178.518 178.109 0.409 RESID 167 (E): CA 60.000 60.000 58.737 1.263 RESID 167 (E): CB 30.800 30.800 29.825 0.975 RESID 167 (E): H 8.413 8.413 7.960 0.453 RESID 168 (L): N 115.420 115.420 115.916 -0.496 RESID 168 (L): HA 4.137 4.137 4.269 -0.132 RESID 168 (L): C 175.896 175.896 176.515 -0.619 RESID 168 (L): CA 54.780 54.780 54.779 0.000 RESID 168 (L): CB 43.300 43.300 42.269 1.031 RESID 168 (L): H 8.553 8.553 7.847 0.706 RESID 169 (H): N 113.347 113.347 112.914 0.433 RESID 169 (H): HA 4.351 4.351 4.251 0.100 RESID 169 (H): C 175.835 175.835 175.332 0.503 RESID 169 (H): CA 56.273 56.273 57.386 -1.113 RESID 169 (H): CB 25.722 25.722 26.738 -1.016 RESID 169 (H): H 7.550 7.550 7.416 0.134 RESID 170 (L): N 117.250 117.250 116.750 0.500 RESID 170 (L): HA 4.003 4.003 4.212 -0.209 RESID 170 (L): C 178.096 178.096 177.763 0.333 RESID 170 (L): CA 57.968 57.968 56.516 1.452 RESID 170 (L): CB 41.858 41.858 41.805 0.053 RESID 170 (L): H 8.069 8.069 8.021 0.049 RESID 171 (D): N 117.300 117.300 120.324 -3.024 RESID 171 (D): HA 4.335 4.335 4.262 0.073 RESID 171 (D): C 177.915 177.915 177.936 -0.021 RESID 171 (D): CA 56.690 56.690 58.110 -1.420 RESID 171 (D): CB 40.060 40.060 40.694 -0.634 RESID 171 (D): H 8.732 8.732 8.286 0.446 RESID 172 (E): N 119.203 119.203 117.476 1.727 RESID 172 (E): HA 4.227 4.227 4.146 0.081 RESID 172 (E): C 178.277 178.277 178.083 0.194 RESID 172 (E): CA 58.132 58.132 58.760 -0.628 RESID 172 (E): CB 30.000 30.000 29.323 0.677 RESID 172 (E): H 7.804 7.804 8.840 -1.036 RESID 173 (I): N 119.519 119.519 117.314 2.205 RESID 173 (I): HA 4.053 4.053 4.038 0.015 RESID 173 (I): C 178.006 178.006 178.380 -0.374 RESID 173 (I): CA 63.600 63.600 63.848 -0.248 RESID 173 (I): CB 39.000 39.000 38.953 0.048 RESID 173 (I): H 7.787 7.787 7.557 0.230 RESID 174 (L): N 121.260 121.260 118.638 2.622 RESID 174 (L): HA 4.286 4.286 4.179 0.107 RESID 174 (L): C 177.704 177.704 178.164 -0.460 RESID 174 (L): CA 56.273 56.273 57.657 -1.384 RESID 174 (L): CB 42.459 42.459 41.677 0.782 RESID 174 (L): H 8.241 8.241 8.178 0.063 RESID 175 (N): N 118.280 118.280 117.738 0.542 RESID 175 (N): HA 4.829 4.829 4.553 0.276 RESID 175 (N): C 173.846 173.846 175.619 -1.773 RESID 175 (N): CA 53.222 53.222 53.640 -0.418 RESID 175 (N): CB 39.271 39.271 39.339 -0.068 RESID 175 (N): H 7.883 7.883 8.483 -0.600 N HA C CA CB H RESID 3 (I): 0.344 -0.101 -0.194 1.468 0.051 -0.160 RESID 4 (T): -2.960 0.087 -1.034 0.060 -0.197 0.033 RESID 5 (G): 2.602 ----- -1.371 0.431 ----- -0.439 RESID 6 (I): 0.013 0.598 0.739 -1.217 -0.722 -0.199 RESID 7 (F): 0.705 0.122 -0.377 -0.403 -0.038 0.037 RESID 8 (F): -0.837 0.798 -3.199 -0.198 1.757 -0.363 RESID 9 (G): -0.331 ----- -0.106 0.540 ----- -0.297 RESID 10 (S): -0.399 0.219 0.145 0.175 -0.300 0.516 RESID 11 (D): -16.562 0.261 1.845 0.179 -1.265 2.505 RESID 12 (T): 0.918 0.284 0.041 -3.111 -1.176 0.967 RESID 13 (G): 1.573 ----- 1.731 1.232 ----- -0.238 RESID 14 (N): 9.447 0.173 1.666 1.598 -1.853 2.524 RESID 15 (T): 5.861 0.295 1.573 2.049 -0.593 3.480 RESID 16 (E): -1.814 -0.009 -1.150 -0.287 -0.666 -1.478 RESID 17 (N): 0.238 -0.121 0.541 0.666 -0.312 0.150 RESID 18 (I): -0.721 -0.106 -0.195 -0.563 -1.925 0.891 RESID 19 (A): 0.735 -0.212 -0.666 0.171 0.744 -0.108 RESID 20 (K): -2.452 -0.159 0.640 0.422 -0.215 -0.100 RESID 21 (M): 5.049 -0.077 0.579 0.463 1.775 0.135 RESID 22 (I): 1.919 -0.310 -0.028 0.258 0.026 0.644 RESID 23 (Q): -0.679 -0.402 -1.281 0.410 -0.781 -0.392 RESID 24 (K): 1.342 -0.107 -0.758 0.444 0.437 -0.400 RESID 25 (Q): 0.930 -0.107 0.268 0.289 0.065 0.089 RESID 26 (L): 0.519 -0.176 -0.583 0.917 0.583 0.285 RESID 27 (G): 1.370 ----- 0.299 -0.419 ----- -0.051 RESID 28 (K): 2.619 0.104 -0.605 0.624 -0.374 0.240 RESID 29 (D): 0.171 -0.009 -1.108 -0.690 -0.804 0.801 RESID 30 (V): 2.084 -0.101 -0.391 0.930 -0.212 -0.107 RESID 31 (A): 2.678 0.325 0.383 -0.199 0.819 -0.204 RESID 32 (D): 1.427 -0.114 0.587 0.785 -1.185 -0.402 RESID 33 (V): -1.034 -0.153 -0.717 0.175 0.003 0.273 RESID 34 (H): 0.979 -0.413 -0.791 -1.362 -0.644 -0.275 RESID 35 (D): 5.191 -1.736 3.037 -0.642 -1.587 -0.154 RESID 36 (I): -20.440 0.067 -1.717 -3.451 1.980 0.695 RESID 37 (A): 0.275 0.086 -0.354 -0.948 0.881 -0.465 RESID 38 (K): -2.076 0.374 -0.466 -2.752 0.458 -0.521 RESID 39 (S): -0.951 0.501 -2.165 -0.634 1.696 -0.379 RESID 40 (S): 2.583 0.147 -0.292 -1.024 2.123 1.195 RESID 41 (K): -0.278 -0.203 -0.614 1.095 1.147 0.255 RESID 42 (E): 0.211 -0.026 1.175 2.289 -0.667 0.320 RESID 43 (D): -1.539 0.041 -0.323 0.955 -0.087 -0.010 RESID 44 (L): 0.313 -0.255 -0.518 2.049 0.881 -0.765 RESID 45 (E): -2.974 -0.511 -0.253 0.426 0.969 -0.144 RESID 46 (A): -2.002 -0.042 -0.939 -0.039 0.035 -0.464 RESID 47 (Y): -0.639 0.179 0.627 -1.209 1.521 -0.255 RESID 48 (D): 1.534 0.057 -0.760 0.282 -1.285 0.982 RESID 49 (I): -0.431 0.293 0.615 0.146 -0.432 -0.685 RESID 50 (L): 0.763 0.305 -0.661 -0.507 4.333 0.034 RESID 51 (L): -2.401 0.678 0.395 -0.907 0.132 -0.134 RESID 52 (L): -2.389 0.252 -2.069 -0.708 -2.221 -0.197 RESID 53 (G): -1.272 ----- 3.153 0.188 ----- -0.016 RESID 54 (I): 2.454 1.046 ----- -0.526 1.095 0.643 RESID 55 (P): ----- 0.480 -1.471 -0.137 0.446 ----- RESID 56 (T): -5.188 -0.255 -2.245 -0.344 -0.985 -1.489 RESID 57 (W): 5.555 -2.111 -2.939 -0.186 2.226 -0.110 RESID 58 (Y): -7.682 0.177 -1.063 0.727 -1.426 -3.165 RESID 59 (Y): -6.020 -0.115 0.567 1.674 -1.694 -0.011 RESID 60 (G): -1.082 ----- 0.006 0.834 ----- 0.174 RESID 61 (E): 1.676 -0.496 0.173 0.690 -3.111 -0.116 RESID 62 (A): -1.237 -0.332 -0.661 -0.044 1.272 0.130 RESID 63 (Q): 1.724 -0.219 -0.356 2.093 ----- -2.303 RESID 64 (C): 0.825 0.157 -1.130 -0.637 0.171 0.455 RESID 65 (D): 1.138 0.025 1.144 0.297 0.842 -1.355 RESID 66 (W): 2.217 -0.080 -0.728 2.004 0.116 -0.370 RESID 67 (D): 0.205 0.076 1.904 0.443 1.778 0.229 RESID 68 (D): -2.236 -0.097 -0.020 0.283 -0.380 0.016 RESID 69 (F): 3.033 -0.132 1.059 0.321 0.998 0.093 RESID 70 (F): 1.871 0.772 -0.308 -2.136 -0.706 -0.147 RESID 71 (P): ----- 0.069 1.802 1.383 -0.235 ----- RESID 72 (T): 1.370 -0.403 -0.224 1.375 -1.550 -0.131 RESID 73 (L): 2.545 0.110 0.113 0.102 2.261 0.046 RESID 74 (E): -2.003 -0.378 -0.183 0.099 0.726 0.382 RESID 75 (E): -1.698 0.111 0.224 -0.562 -0.241 -0.105 RESID 76 (I): 1.754 0.075 0.168 -0.819 0.460 -0.089 RESID 77 (D): 1.475 0.293 1.777 -0.608 -1.194 -0.039 RESID 78 (F): 2.280 -0.530 0.039 2.877 0.495 0.326 RESID 79 (N): 0.250 -0.043 0.667 1.033 0.486 0.171 RESID 80 (G): 1.623 ----- -0.743 0.178 ----- 0.022 RESID 81 (K): -1.267 0.521 0.827 0.616 0.404 0.342 RESID 82 (L): 4.829 0.096 -0.858 -0.170 1.307 -0.227 RESID 83 (V): -0.584 0.640 -0.565 -1.326 0.330 -0.169 RESID 84 (A): 2.015 -0.251 -0.335 0.276 1.085 -0.010 RESID 85 (L): 2.896 -0.009 -1.554 -0.216 1.236 2.249 RESID 86 (F): -3.531 0.028 -0.239 -0.257 1.107 -0.145 RESID 87 (G): -2.079 ----- -1.203 0.878 ----- -0.454 RESID 88 (C): -5.123 1.262 0.837 -1.474 -0.085 -2.932 RESID 89 (G): -0.720 ----- 0.797 1.490 ----- 0.350 RESID 90 (D): 4.480 1.148 0.739 -0.320 0.609 0.287 RESID 91 (Q): 0.518 -0.579 -1.079 2.057 0.899 1.099 RESID 92 (E): -1.915 0.145 0.147 -0.860 -0.206 -0.473 RESID 93 (D): 2.101 -0.392 -1.290 0.430 -2.123 -0.937 RESID 94 (Y): -2.703 -0.111 -1.718 -1.642 -1.055 -2.135 RESID 95 (A): -2.171 -0.037 0.752 0.695 1.915 -1.449 RESID 96 (E): -2.901 0.258 -3.166 -1.923 -0.072 0.419 RESID 97 (Y): 7.321 0.694 4.458 0.388 3.384 0.442 RESID 98 (F): 0.841 0.615 -0.671 -0.907 -0.209 0.187 RESID 99 (C): -2.670 -0.120 -0.520 2.699 -1.242 -0.271 RESID 100 (D): -5.093 -0.385 1.996 0.653 0.839 -1.164 RESID 101 (A): -2.811 -0.149 -0.770 0.497 0.152 1.096 RESID 102 (L): -4.287 -0.302 0.499 0.224 1.122 -0.725 RESID 103 (G): -0.445 ----- -0.231 -0.948 ----- -0.522 RESID 104 (T): 0.518 -0.171 0.040 -0.421 -0.761 0.018 RESID 105 (I): -2.601 0.032 0.268 1.014 0.341 0.167 RESID 106 (R): 5.416 -0.248 -1.383 0.026 -2.639 -0.341 RESID 107 (D): -1.047 -0.091 -0.612 -0.311 -0.986 0.096 RESID 108 (I): -0.448 -0.032 0.937 0.398 0.689 -0.169 RESID 109 (I): -3.710 -0.387 -0.057 1.136 -1.053 -0.575 RESID 110 (E): 4.167 0.015 0.819 1.838 -0.450 0.354 RESID 111 (P): ----- 0.292 -0.063 0.538 -0.322 ----- RESID 112 (R): -0.842 0.067 -1.043 0.874 0.550 -1.192 RESID 113 (G): -0.462 ----- 0.317 0.276 ----- -0.195 RESID 114 (A): -1.524 -0.454 -0.349 0.987 0.080 0.104 RESID 115 (T): 0.410 -0.176 -0.558 -0.039 -0.137 -0.932 RESID 116 (I): 1.025 0.209 0.926 0.125 -1.599 0.225 RESID 117 (V): 1.526 -0.102 -0.394 -1.017 -2.005 0.028 RESID 118 (G): 1.944 ----- 1.156 1.897 ----- 0.260 RESID 119 (H): -0.829 -0.022 0.376 -2.013 -1.015 0.538 RESID 120 (W): -3.372 1.125 -0.637 -0.327 3.095 -0.558 RESID 121 (P): ----- -0.236 -0.781 0.700 -0.757 ----- RESID 122 (T): -3.586 -0.081 0.856 -1.139 -0.745 -0.913 RESID 123 (A): 1.434 0.252 1.462 1.191 1.029 -1.158 RESID 124 (G): 4.807 ----- -0.325 -0.019 ----- 0.980 RESID 125 (Y): -3.831 0.568 -0.680 -3.589 0.778 -0.328 RESID 126 (H): 5.263 0.753 -1.945 -2.330 0.030 0.905 RESID 127 (F): -0.469 0.892 -3.312 -4.209 0.312 0.007 RESID 128 (E): 2.680 0.053 0.975 0.840 -0.086 -0.077 RESID 129 (A): 2.541 0.015 -1.857 0.549 2.529 1.137 RESID 130 (S): -5.095 0.286 0.439 -1.490 3.476 -0.162 RESID 131 (K): 2.624 0.212 -1.308 -0.964 0.477 1.596 RESID 132 (G): 1.342 ----- -0.940 0.126 ----- 1.542 RESID 133 (L): -1.726 0.979 1.629 0.182 -1.390 -0.397 RESID 134 (A): -0.954 -0.098 -0.384 -0.473 -1.175 0.504 RESID 135 (D): -1.466 -0.172 -0.513 -0.106 -2.429 0.836 RESID 136 (D): -5.843 0.048 -0.507 0.990 -0.003 -0.252 RESID 137 (D): -3.280 0.162 1.361 -1.283 -0.040 -0.016 RESID 138 (H): 5.364 0.143 1.379 2.125 0.375 0.508 RESID 139 (F): 4.218 0.191 0.401 0.089 2.754 0.409 RESID 140 (V): -1.196 -0.455 -2.135 -1.377 -0.133 0.564 RESID 141 (G): 2.303 ----- -1.148 0.817 ----- -0.591 RESID 142 (L): -3.189 -0.694 -1.168 1.642 -1.877 -0.410 RESID 143 (A): -1.530 0.159 -1.794 -1.268 0.879 -2.223 RESID 144 (I): 12.007 0.663 -1.579 -6.151 -0.421 0.909 RESID 145 (D): 7.528 1.010 1.406 -0.188 -0.422 0.352 RESID 146 (E): 6.335 0.040 2.305 0.198 0.014 -0.275 RESID 147 (D): -1.586 0.078 3.174 3.847 1.195 0.240 RESID 148 (R): -8.616 0.723 2.141 -3.915 2.146 1.645 RESID 149 (Q): 0.570 1.410 1.638 -2.729 2.829 -0.250 RESID 150 (P): ----- 0.351 3.713 1.995 -0.886 ----- RESID 151 (E): -0.657 -0.074 1.479 2.974 -4.391 2.125 RESID 152 (L): 0.355 0.612 0.194 -1.266 1.912 -1.269 RESID 153 (T): 4.198 -0.559 -2.215 1.854 0.162 -0.725 RESID 154 (A): 0.595 -0.344 0.885 1.629 -0.753 0.787 RESID 155 (E): 0.868 0.204 -0.699 -1.342 0.826 -0.223 RESID 156 (R): 1.021 0.127 -1.366 1.371 1.204 0.664 RESID 157 (V): -2.413 -0.142 -0.695 0.900 0.586 0.680 RESID 158 (E): -2.446 -0.010 0.667 -0.058 -0.287 -0.472 RESID 159 (K): -1.016 0.116 0.808 0.424 1.155 0.398 RESID 160 (W): 3.304 -0.125 0.146 0.697 -0.614 0.568 RESID 161 (V): -0.959 0.293 1.374 0.057 -1.141 0.322 RESID 162 (K): 3.280 0.150 -0.269 0.142 0.193 -0.317 RESID 163 (Q): 3.310 -0.045 1.099 0.924 0.104 0.192 RESID 164 (I): -1.636 0.260 0.395 0.888 0.669 0.797 RESID 165 (S): 1.953 -0.015 -0.414 0.351 -0.263 0.167 RESID 166 (E): 0.567 0.277 0.957 -0.138 -0.131 -0.396 RESID 167 (E): 1.132 0.001 0.409 1.263 0.975 0.453 RESID 168 (L): -0.496 -0.132 -0.619 0.000 1.031 0.706 RESID 169 (H): 0.433 0.100 0.503 -1.113 -1.016 0.134 RESID 170 (L): 0.500 -0.209 0.333 1.452 0.053 0.049 RESID 171 (D): -3.024 0.073 -0.021 -1.420 -0.634 0.446 RESID 172 (E): 1.727 0.081 0.194 -0.628 0.677 -1.036 RESID 173 (I): 2.205 0.015 -0.374 -0.248 0.048 0.230 RESID 174 (L): 2.622 0.107 -0.460 -1.384 0.782 0.063 RESID 175 (N): 0.542 0.276 -1.773 -0.418 -0.068 -0.600 DATA CS_STAT_INFO N RMS: 3.614 ppm Count: 168 Average Difference: -0.081 +/- 3.623 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 189 Average Difference: -0.078 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 1.263 ppm Count: 173 Average Difference: 0.065 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 174 Average Difference: -0.048 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 158 Average Difference: -0.108 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.852 ppm Count: 168 Average Difference: -0.014 +/- 0.854 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.497 -0.245 RESID 2 (A): C 174.479 174.479 177.556 -3.077 RESID 2 (A): CA 53.468 53.468 52.732 0.736 RESID 2 (A): CB 19.167 19.167 19.622 -0.455 RESID 3 (I): N 116.571 116.571 114.709 1.862 RESID 3 (I): HA 4.545 4.545 4.750 -0.205 RESID 3 (I): C 175.806 175.806 175.830 -0.024 RESID 3 (I): CA 63.195 63.195 61.361 1.833 RESID 3 (I): CB 39.410 39.410 39.751 -0.341 RESID 3 (I): H 8.456 8.456 8.716 -0.260 RESID 4 (T): N 115.734 115.734 118.847 -3.113 RESID 4 (T): HA 5.124 5.124 5.017 0.107 RESID 4 (T): C 172.410 172.410 173.259 -0.849 RESID 4 (T): CA 61.724 61.724 61.385 0.339 RESID 4 (T): CB 70.059 70.059 70.362 -0.303 RESID 4 (T): H 8.244 8.244 8.203 0.041 RESID 5 (G): N 116.016 116.016 113.033 2.983 RESID 5 (G): C 171.077 171.077 172.516 -1.439 RESID 5 (G): CA 43.509 43.509 43.183 0.326 RESID 5 (G): H 8.554 8.554 8.996 -0.442 RESID 6 (I): N 126.504 126.504 126.900 -0.396 RESID 6 (I): HA 5.451 5.451 4.625 0.826 RESID 6 (I): C 175.245 175.245 174.502 0.743 RESID 6 (I): CA 59.918 59.918 60.531 -0.613 RESID 6 (I): CB 38.208 38.208 37.704 0.504 RESID 6 (I): H 8.719 8.719 8.884 -0.165 RESID 7 (F): N 127.559 127.559 126.827 0.732 RESID 7 (F): HA 5.613 5.613 5.175 0.438 RESID 7 (F): C 174.634 174.634 174.999 -0.365 RESID 7 (F): CA 55.663 55.663 56.796 -1.133 RESID 7 (F): CB 41.688 41.688 39.700 1.988 RESID 7 (F): H 9.609 9.609 9.499 0.110 RESID 8 (F): N 120.006 120.006 124.132 -4.126 RESID 8 (F): HA 6.224 6.224 4.931 1.293 RESID 8 (F): C 171.212 171.212 175.393 -4.181 RESID 8 (F): CA 54.679 54.679 55.896 -1.217 RESID 8 (F): CB 43.521 43.521 42.740 0.781 RESID 8 (F): H 8.545 8.545 9.135 -0.590 RESID 9 (G): N 109.650 109.650 111.874 -2.224 RESID 9 (G): C 172.512 172.512 172.599 -0.087 RESID 9 (G): CA 44.318 44.318 43.932 0.386 RESID 9 (G): H 7.701 7.701 8.085 -0.384 RESID 10 (S): N 115.953 115.953 118.706 -2.753 RESID 10 (S): HA 5.001 5.001 4.916 0.085 RESID 10 (S): C 173.439 173.439 173.270 0.169 RESID 10 (S): CA 58.308 58.308 57.480 0.828 RESID 10 (S): CB 66.423 66.423 66.907 -0.484 RESID 10 (S): H 8.634 8.634 8.238 0.396 RESID 11 (D): N 104.000 104.000 121.342 -17.342 RESID 11 (D): HA 4.974 4.974 4.627 0.347 RESID 11 (D): C 179.108 179.108 176.827 2.281 RESID 11 (D): CA 55.549 55.549 55.116 0.433 RESID 11 (D): CB 40.100 40.100 41.125 -1.025 RESID 11 (D): H 11.201 11.201 8.725 2.476 RESID 12 (T): N 112.000 112.000 113.320 -1.320 RESID 12 (T): HA 4.804 4.804 4.447 0.357 RESID 12 (T): C 175.080 175.080 175.984 -0.904 RESID 12 (T): CA 60.237 60.237 62.800 -2.563 RESID 12 (T): CB 68.567 68.567 69.178 -0.611 RESID 12 (T): H 9.311 9.311 8.586 0.725 RESID 13 (G): N 112.221 112.221 110.116 2.105 RESID 13 (G): C 176.690 176.690 174.818 1.872 RESID 13 (G): CA 46.300 46.300 44.847 1.453 RESID 13 (G): H 8.000 8.000 8.582 -0.582 RESID 14 (N): N 128.520 128.520 118.855 9.665 RESID 14 (N): HA 4.626 4.626 4.490 0.136 RESID 14 (N): C 178.888 178.888 176.911 1.977 RESID 14 (N): CA 57.064 57.064 55.146 1.918 RESID 14 (N): CB 36.834 36.834 38.419 -1.585 RESID 14 (N): H 11.112 11.112 8.709 2.403 RESID 15 (T): N 122.550 122.550 115.675 6.875 RESID 15 (T): HA 4.369 4.369 3.990 0.379 RESID 15 (T): C 176.786 176.786 176.474 0.312 RESID 15 (T): CA 67.325 67.325 66.023 1.302 RESID 15 (T): CB 67.961 67.961 68.438 -0.477 RESID 15 (T): H 11.327 11.327 8.412 2.915 RESID 16 (E): N 120.578 120.578 120.334 0.244 RESID 16 (E): HA 2.287 2.287 3.896 -1.609 RESID 16 (E): C 176.642 176.642 178.377 -1.735 RESID 16 (E): CA 59.069 59.069 59.187 -0.118 RESID 16 (E): CB 28.377 28.377 28.648 -0.271 RESID 16 (E): H 6.590 6.590 8.350 -1.760 RESID 17 (N): N 118.000 118.000 118.300 -0.300 RESID 17 (N): HA 4.310 4.310 4.498 -0.188 RESID 17 (N): C 178.255 178.255 177.300 0.955 RESID 17 (N): CA 56.301 56.301 55.754 0.547 RESID 17 (N): CB 37.638 37.638 38.354 -0.716 RESID 17 (N): H 7.705 7.705 7.704 0.001 RESID 18 (I): N 119.430 119.430 119.998 -0.568 RESID 18 (I): HA 3.652 3.652 3.698 -0.046 RESID 18 (I): C 177.564 177.564 177.388 0.176 RESID 18 (I): CA 62.500 62.500 62.837 -0.337 RESID 18 (I): CB 34.551 34.551 36.447 -1.896 RESID 18 (I): H 8.141 8.141 7.574 0.567 RESID 19 (A): N 123.208 123.208 122.604 0.604 RESID 19 (A): HA 3.669 3.669 3.224 0.445 RESID 19 (A): C 178.888 178.888 179.386 -0.498 RESID 19 (A): CA 55.655 55.655 55.185 0.470 RESID 19 (A): CB 18.815 18.815 17.623 1.192 RESID 19 (A): H 8.304 8.304 8.202 0.102 RESID 20 (K): N 116.460 116.460 118.572 -2.112 RESID 20 (K): HA 3.816 3.816 3.953 -0.137 RESID 20 (K): C 179.666 179.666 179.050 0.616 RESID 20 (K): CA 59.822 59.822 59.365 0.457 RESID 20 (K): CB 32.098 32.098 32.322 -0.224 RESID 20 (K): H 7.722 7.722 7.760 -0.038 RESID 21 (M): N 123.880 123.880 118.797 5.083 RESID 21 (M): HA 3.946 3.946 4.088 -0.142 RESID 21 (M): C 179.435 179.435 178.768 0.667 RESID 21 (M): CA 59.662 59.662 59.001 0.661 RESID 21 (M): CB 34.262 34.262 32.591 1.671 RESID 21 (M): H 8.336 8.336 7.563 0.773 RESID 22 (I): N 122.065 122.065 121.117 0.948 RESID 22 (I): HA 3.245 3.245 3.527 -0.282 RESID 22 (I): C 177.592 177.592 177.527 0.065 RESID 22 (I): CA 65.724 65.724 65.778 -0.054 RESID 22 (I): CB 37.677 37.677 37.572 0.105 RESID 22 (I): H 8.500 8.500 8.448 0.052 RESID 23 (Q): N 119.264 119.264 119.782 -0.518 RESID 23 (Q): HA 3.444 3.444 3.768 -0.324 RESID 23 (Q): C 177.017 177.017 178.064 -1.047 RESID 23 (Q): CA 59.691 59.691 59.299 0.392 RESID 23 (Q): CB 27.848 27.848 28.574 -0.726 RESID 23 (Q): H 7.985 7.985 8.316 -0.331 RESID 24 (K): N 118.970 118.970 118.968 0.002 RESID 24 (K): HA 3.920 3.920 3.966 -0.045 RESID 24 (K): C 178.427 178.427 179.117 -0.690 RESID 24 (K): CA 59.160 59.160 58.733 0.426 RESID 24 (K): CB 32.364 32.364 32.021 0.343 RESID 24 (K): H 7.942 7.942 8.202 -0.260 RESID 25 (Q): N 118.400 118.400 117.339 1.061 RESID 25 (Q): HA 4.003 4.003 4.075 -0.072 RESID 25 (Q): C 178.226 178.226 177.680 0.546 RESID 25 (Q): CA 58.083 58.083 58.109 -0.026 RESID 25 (Q): CB 28.910 28.910 28.911 -0.001 RESID 25 (Q): H 7.636 7.636 7.507 0.129 RESID 26 (L): N 119.080 119.080 117.001 2.079 RESID 26 (L): HA 4.019 4.019 4.128 -0.109 RESID 26 (L): C 177.247 177.247 176.850 0.397 RESID 26 (L): CA 57.069 57.069 55.966 1.103 RESID 26 (L): CB 43.149 43.149 42.968 0.181 RESID 26 (L): H 8.098 8.098 7.826 0.272 RESID 27 (G): N 107.750 107.750 104.469 3.281 RESID 27 (G): C 175.231 175.231 174.645 0.586 RESID 27 (G): CA 44.060 44.060 44.547 -0.487 RESID 27 (G): H 8.050 8.050 7.769 0.281 RESID 28 (K): N 125.187 125.187 122.422 2.765 RESID 28 (K): HA 4.223 4.223 4.115 0.108 RESID 28 (K): C 176.372 176.372 176.547 -0.175 RESID 28 (K): CA 58.929 58.929 57.973 0.956 RESID 28 (K): CB 32.098 32.098 32.484 -0.386 RESID 28 (K): H 8.786 8.786 8.540 0.246 RESID 29 (D): N 115.960 115.960 115.378 0.582 RESID 29 (D): HA 4.575 4.575 4.568 0.007 RESID 29 (D): C 176.437 176.437 177.499 -1.062 RESID 29 (D): CA 55.210 55.210 55.455 -0.245 RESID 29 (D): CB 39.802 39.802 40.648 -0.846 RESID 29 (D): H 8.919 8.919 8.279 0.640 RESID 30 (V): N 120.609 120.609 118.666 1.943 RESID 30 (V): HA 4.056 4.056 4.087 -0.031 RESID 30 (V): C 174.656 174.656 174.673 -0.017 RESID 30 (V): CA 63.720 63.720 63.126 0.594 RESID 30 (V): CB 32.838 32.838 33.407 -0.569 RESID 30 (V): H 7.573 7.573 7.677 -0.104 RESID 31 (A): N 123.100 123.100 119.588 3.512 RESID 31 (A): HA 5.531 5.531 5.207 0.324 RESID 31 (A): C 175.174 175.174 174.556 0.618 RESID 31 (A): CA 50.162 50.162 50.097 0.065 RESID 31 (A): CB 23.331 23.331 22.645 0.686 RESID 31 (A): H 7.951 7.951 8.035 -0.084 RESID 32 (D): N 121.576 121.576 119.421 2.155 RESID 32 (D): HA 4.869 4.869 4.847 0.022 RESID 32 (D): C 174.771 174.771 173.995 0.776 RESID 32 (D): CA 52.412 52.412 51.659 0.753 RESID 32 (D): CB 43.787 43.787 45.116 -1.329 RESID 32 (D): H 8.175 8.175 8.367 -0.192 RESID 33 (V): N 120.428 120.428 121.595 -1.167 RESID 33 (V): HA 4.657 4.657 4.471 0.186 RESID 33 (V): C 174.252 174.252 174.848 -0.596 RESID 33 (V): CA 61.303 61.303 61.365 -0.062 RESID 33 (V): CB 33.876 33.876 33.570 0.306 RESID 33 (V): H 8.397 8.397 7.939 0.458 RESID 34 (H): N 125.285 125.285 124.292 0.993 RESID 34 (H): HA 4.553 4.553 5.047 -0.494 RESID 34 (H): C 171.920 171.920 172.719 -0.799 RESID 34 (H): CA 53.571 53.571 54.859 -1.288 RESID 34 (H): CB 33.420 33.420 33.785 -0.365 RESID 34 (H): H 8.945 8.945 9.027 -0.082 RESID 35 (D): N 124.120 124.120 119.632 4.488 RESID 35 (D): HA 3.297 3.297 5.339 -2.042 RESID 35 (D): C 179.780 179.780 176.488 3.292 RESID 35 (D): CA 51.756 51.756 52.379 -0.623 RESID 35 (D): CB 41.396 41.396 43.922 -2.526 RESID 35 (D): H 8.589 8.589 8.850 -0.261 RESID 36 (I): N 106.681 106.681 125.901 -19.220 RESID 36 (I): HA 3.554 3.554 3.495 0.059 RESID 36 (I): C 175.404 175.404 175.479 -0.075 RESID 36 (I): CA 59.350 59.350 62.092 -2.742 RESID 36 (I): CB 39.271 39.271 36.971 2.300 RESID 36 (I): H 9.705 9.705 8.786 0.919 RESID 37 (A): N 123.095 123.095 120.140 2.955 RESID 37 (A): HA 4.089 4.089 4.082 0.007 RESID 37 (A): C 178.140 178.140 178.683 -0.543 RESID 37 (A): CA 53.616 53.616 54.025 -0.409 RESID 37 (A): CB 19.346 19.346 18.866 0.481 RESID 37 (A): H 8.261 8.261 8.207 0.054 RESID 38 (K): N 115.312 115.312 117.864 -2.552 RESID 38 (K): HA 4.611 4.611 4.271 0.340 RESID 38 (K): C 176.498 176.498 177.137 -0.639 RESID 38 (K): CA 54.147 54.147 56.972 -2.825 RESID 38 (K): CB 33.426 33.426 32.997 0.429 RESID 38 (K): H 7.437 7.437 7.879 -0.442 RESID 39 (S): N 115.623 115.623 115.974 -0.351 RESID 39 (S): HA 5.019 5.019 4.444 0.575 RESID 39 (S): C 171.402 171.402 173.451 -2.049 RESID 39 (S): CA 58.929 58.929 59.118 -0.189 RESID 39 (S): CB 65.538 65.538 64.080 1.458 RESID 39 (S): H 7.051 7.051 7.509 -0.458 RESID 40 (S): N 118.860 118.860 115.493 3.367 RESID 40 (S): HA 5.025 5.025 4.806 0.219 RESID 40 (S): C 174.741 174.741 175.237 -0.496 RESID 40 (S): CA 56.003 56.003 56.986 -0.984 RESID 40 (S): CB 67.416 67.416 65.464 1.952 RESID 40 (S): H 9.377 9.377 8.206 1.171 RESID 41 (K): N 122.504 122.504 123.432 -0.928 RESID 41 (K): HA 3.738 3.738 4.021 -0.283 RESID 41 (K): C 177.391 177.391 177.943 -0.552 RESID 41 (K): CA 60.973 60.973 59.740 1.233 RESID 41 (K): CB 33.307 33.307 32.280 1.027 RESID 41 (K): H 9.098 9.098 8.894 0.204 RESID 42 (E): N 115.836 115.836 115.241 0.595 RESID 42 (E): HA 4.128 4.128 4.165 -0.037 RESID 42 (E): C 178.773 178.773 177.262 1.511 RESID 42 (E): CA 59.992 59.992 57.660 2.332 RESID 42 (E): CB 28.644 28.644 29.337 -0.693 RESID 42 (E): H 8.839 8.839 8.488 0.351 RESID 43 (D): N 119.589 119.589 120.307 -0.718 RESID 43 (D): HA 4.486 4.486 4.510 -0.024 RESID 43 (D): C 177.564 177.564 178.646 -1.082 RESID 43 (D): CA 57.601 57.601 56.532 1.069 RESID 43 (D): CB 40.806 40.806 41.059 -0.253 RESID 43 (D): H 7.794 7.794 7.655 0.139 RESID 44 (L): N 118.745 118.745 120.262 -1.517 RESID 44 (L): HA 3.971 3.971 4.197 -0.226 RESID 44 (L): C 178.600 178.600 178.870 -0.270 RESID 44 (L): CA 59.882 59.882 58.294 1.588 RESID 44 (L): CB 42.724 42.724 41.964 0.760 RESID 44 (L): H 6.854 6.854 7.701 -0.847 RESID 45 (E): N 114.280 114.280 116.978 -2.698 RESID 45 (E): HA 3.627 3.627 4.129 -0.502 RESID 45 (E): C 176.988 176.988 176.892 0.096 RESID 45 (E): CA 58.676 58.676 58.119 0.557 RESID 45 (E): CB 30.238 30.238 29.231 1.007 RESID 45 (E): H 7.571 7.571 8.329 -0.758 RESID 46 (A): N 118.860 118.860 120.899 -2.039 RESID 46 (A): HA 4.038 4.038 4.091 -0.053 RESID 46 (A): C 176.901 176.901 177.922 -1.021 RESID 46 (A): CA 53.319 53.319 53.218 0.101 RESID 46 (A): CB 19.081 19.081 19.089 -0.008 RESID 46 (A): H 7.026 7.026 7.247 -0.222 RESID 47 (Y): N 115.674 115.674 116.772 -1.098 RESID 47 (Y): HA 4.731 4.731 4.541 0.190 RESID 47 (Y): C 175.807 175.807 175.385 0.422 RESID 47 (Y): CA 57.607 57.607 58.636 -1.029 RESID 47 (Y): CB 41.662 41.662 39.710 1.952 RESID 47 (Y): H 7.277 7.277 7.394 -0.117 RESID 48 (D): N 121.598 121.598 120.742 0.856 RESID 48 (D): HA 4.908 4.908 4.765 0.143 RESID 48 (D): C 175.030 175.030 176.145 -1.115 RESID 48 (D): CA 55.208 55.208 55.442 -0.234 RESID 48 (D): CB 41.646 41.646 42.599 -0.953 RESID 48 (D): H 9.546 9.546 8.489 1.057 RESID 49 (I): N 119.608 119.608 119.611 -0.003 RESID 49 (I): HA 5.294 5.294 4.962 0.332 RESID 49 (I): C 175.059 175.059 174.649 0.410 RESID 49 (I): CA 60.530 60.530 60.503 0.027 RESID 49 (I): CB 40.068 40.068 39.901 0.167 RESID 49 (I): H 7.331 7.331 7.977 -0.646 RESID 50 (L): N 127.901 127.901 126.690 1.211 RESID 50 (L): HA 5.660 5.660 5.345 0.315 RESID 50 (L): C 174.598 174.598 175.322 -0.724 RESID 50 (L): CA 52.819 52.819 53.718 -0.899 RESID 50 (L): CB 48.037 48.037 44.981 3.056 RESID 50 (L): H 9.095 9.095 9.061 0.034 RESID 51 (L): N 123.440 123.440 125.525 -2.085 RESID 51 (L): HA 6.032 6.032 5.314 0.718 RESID 51 (L): C 175.894 175.894 175.537 0.357 RESID 51 (L): CA 53.311 53.311 54.133 -0.822 RESID 51 (L): CB 44.318 44.318 43.567 0.751 RESID 51 (L): H 9.275 9.275 9.361 -0.086 RESID 52 (L): N 123.320 123.320 125.856 -2.536 RESID 52 (L): HA 5.656 5.656 5.651 0.005 RESID 52 (L): C 173.763 173.763 176.308 -2.545 RESID 52 (L): CA 52.877 52.877 53.420 -0.543 RESID 52 (L): CB 41.486 41.486 43.381 -1.895 RESID 52 (L): H 9.024 9.024 9.112 -0.088 RESID 53 (G): N 110.739 110.739 112.302 -1.563 RESID 53 (G): C 174.530 174.530 171.817 2.713 RESID 53 (G): CA 42.989 42.989 43.352 -0.363 RESID 53 (G): H 9.283 9.283 9.232 0.051 RESID 54 (I): N 126.032 126.032 124.905 1.127 RESID 54 (I): HA 5.206 5.206 4.105 1.101 RESID 54 (I): CA 56.007 56.007 56.751 -0.744 RESID 54 (I): CB 42.990 42.990 41.752 1.238 RESID 54 (I): H 9.136 9.136 8.712 0.424 RESID 55 (P): HA 5.317 5.317 4.799 0.518 RESID 55 (P): C 174.771 174.771 176.605 -1.834 RESID 55 (P): CA 61.748 61.748 61.839 -0.091 RESID 55 (P): CB 33.014 33.014 32.895 0.119 RESID 56 (T): N 113.710 113.710 118.286 -4.576 RESID 56 (T): HA 4.582 4.582 4.735 -0.153 RESID 56 (T): C 171.719 171.719 173.769 -2.050 RESID 56 (T): CA 62.383 62.383 62.829 -0.446 RESID 56 (T): CB 69.692 69.692 70.273 -0.581 RESID 56 (T): H 6.599 6.599 7.752 -1.153 RESID 57 (W): N 130.050 130.050 125.212 4.838 RESID 57 (W): HA 2.626 2.626 4.382 -1.756 RESID 57 (W): C 172.611 172.611 175.848 -3.237 RESID 57 (W): CA 56.275 56.275 57.047 -0.772 RESID 57 (W): CB 34.754 34.754 31.857 2.897 RESID 57 (W): H 8.865 8.865 8.822 0.043 RESID 58 (Y): N 112.793 112.793 114.813 -2.020 RESID 58 (Y): HA 4.216 4.216 3.777 0.439 RESID 58 (Y): C 173.619 173.619 175.025 -1.406 RESID 58 (Y): CA 59.200 59.200 60.613 -1.413 RESID 58 (Y): CB 36.200 36.200 36.328 -0.128 RESID 58 (Y): H 5.730 5.730 8.538 -2.808 RESID 59 (Y): N 112.220 112.220 117.917 -5.697 RESID 59 (Y): HA 3.395 3.395 4.622 -1.227 RESID 59 (Y): C 175.865 175.865 174.893 0.972 RESID 59 (Y): CA 59.460 59.460 57.447 2.013 RESID 59 (Y): CB 33.610 33.610 39.446 -5.836 RESID 59 (Y): H 7.661 7.661 8.145 -0.484 RESID 60 (G): N 104.550 104.550 108.107 -3.557 RESID 60 (G): C 174.483 174.483 174.465 0.018 RESID 60 (G): CA 46.178 46.178 45.492 0.686 RESID 60 (G): H 8.142 8.142 7.581 0.561 RESID 61 (E): N 120.991 120.991 118.206 2.785 RESID 61 (E): HA 4.438 4.438 4.848 -0.410 RESID 61 (E): C 175.548 175.548 175.255 0.293 RESID 61 (E): CA 55.476 55.476 54.066 1.410 RESID 61 (E): CB 30.500 30.500 33.834 -3.334 RESID 61 (E): H 8.307 8.307 8.072 0.235 RESID 62 (A): N 122.750 122.750 122.103 0.647 RESID 62 (A): HA 4.206 4.206 4.579 -0.373 RESID 62 (A): C 176.671 176.671 177.172 -0.501 RESID 62 (A): CA 51.810 51.810 51.636 0.174 RESID 62 (A): CB 21.206 21.206 20.248 0.958 RESID 62 (A): H 8.722 8.722 8.655 0.067 RESID 63 (Q): N 120.579 120.579 119.177 1.402 RESID 63 (Q): HA 3.886 3.886 4.008 -0.122 RESID 63 (Q): C 176.757 176.757 177.515 -0.758 RESID 63 (Q): CA 57.609 57.609 56.457 1.152 RESID 63 (Q): H 6.302 6.302 8.551 -2.249 RESID 64 (C): N 125.487 125.487 124.757 0.730 RESID 64 (C): HA 4.111 4.111 4.101 0.010 RESID 64 (C): C 174.972 174.972 176.320 -1.348 RESID 64 (C): CA 61.489 61.489 63.716 -2.227 RESID 64 (C): CB 27.582 27.582 27.609 -0.027 RESID 64 (C): H 9.091 9.091 8.955 0.136 RESID 65 (D): N 120.298 120.298 119.079 1.219 RESID 65 (D): HA 4.399 4.399 4.378 0.021 RESID 65 (D): C 179.000 179.000 177.145 1.855 RESID 65 (D): CA 58.132 58.132 56.317 1.815 RESID 65 (D): CB 41.223 41.223 39.855 1.368 RESID 65 (D): H 7.093 7.093 8.501 -1.408 RESID 66 (W): N 122.608 122.608 121.302 1.306 RESID 66 (W): HA 4.216 4.216 4.337 -0.120 RESID 66 (W): C 176.930 176.930 178.260 -1.330 RESID 66 (W): CA 60.523 60.523 59.269 1.254 RESID 66 (W): CB 29.961 29.961 30.305 -0.344 RESID 66 (W): H 7.394 7.394 7.573 -0.179 RESID 67 (D): N 118.860 118.860 120.139 -1.279 RESID 67 (D): HA 3.525 3.525 3.479 0.046 RESID 67 (D): C 179.579 179.579 178.359 1.220 RESID 67 (D): CA 57.341 57.341 57.443 -0.102 RESID 67 (D): CB 42.400 42.400 40.803 1.597 RESID 67 (D): H 8.087 8.087 8.462 -0.375 RESID 68 (D): N 116.220 116.220 119.565 -3.345 RESID 68 (D): HA 4.356 4.356 4.390 -0.034 RESID 68 (D): C 176.873 176.873 177.163 -0.290 RESID 68 (D): CA 56.255 56.255 56.387 -0.132 RESID 68 (D): CB 40.807 40.807 40.980 -0.173 RESID 68 (D): H 8.056 8.056 8.209 -0.153 RESID 69 (F): N 120.493 120.493 117.043 3.450 RESID 69 (F): HA 4.363 4.363 4.395 -0.032 RESID 69 (F): C 177.103 177.103 175.805 1.298 RESID 69 (F): CA 58.929 58.929 58.882 0.047 RESID 69 (F): CB 41.530 41.530 40.019 1.511 RESID 69 (F): H 7.659 7.659 7.421 0.238 RESID 70 (F): N 122.293 122.293 119.815 2.478 RESID 70 (F): HA 5.018 5.018 4.359 0.659 RESID 70 (F): C 174.396 174.396 174.786 -0.390 RESID 70 (F): CA 59.123 59.123 61.751 -2.628 RESID 70 (F): CB 34.755 34.755 35.515 -0.760 RESID 70 (F): H 8.197 8.197 7.647 0.550 RESID 71 (P): HA 4.398 4.398 4.520 -0.122 RESID 71 (P): C 179.118 179.118 177.427 1.691 RESID 71 (P): CA 66.367 66.367 65.003 1.364 RESID 71 (P): CB 30.930 30.930 31.070 -0.140 RESID 72 (T): N 114.461 114.461 113.537 0.924 RESID 72 (T): HA 3.816 3.816 4.077 -0.261 RESID 72 (T): C 176.498 176.498 176.488 0.010 RESID 72 (T): CA 65.803 65.803 64.516 1.286 RESID 72 (T): CB 67.203 67.203 68.731 -1.528 RESID 72 (T): H 7.534 7.534 7.435 0.099 RESID 73 (L): N 124.812 124.812 123.704 1.108 RESID 73 (L): HA 4.090 4.090 4.128 -0.038 RESID 73 (L): C 177.996 177.996 178.037 -0.041 RESID 73 (L): CA 58.151 58.151 58.366 -0.215 RESID 73 (L): CB 43.786 43.786 42.115 1.671 RESID 73 (L): H 8.123 8.123 8.267 -0.144 RESID 74 (E): N 111.877 111.877 116.557 -4.680 RESID 74 (E): HA 3.825 3.825 4.131 -0.306 RESID 74 (E): C 176.930 176.930 177.574 -0.644 RESID 74 (E): CA 57.675 57.675 58.522 -0.847 RESID 74 (E): CB 30.021 30.021 28.905 1.116 RESID 74 (E): H 7.933 7.933 8.478 -0.545 RESID 75 (E): N 116.571 116.571 117.727 -1.156 RESID 75 (E): HA 4.347 4.347 4.308 0.039 RESID 75 (E): C 177.045 177.045 176.518 0.527 RESID 75 (E): CA 56.026 56.026 55.653 0.374 RESID 75 (E): CB 30.509 30.509 30.504 0.005 RESID 75 (E): H 7.659 7.659 7.871 -0.212 RESID 76 (I): N 123.080 123.080 120.554 2.526 RESID 76 (I): HA 3.777 3.777 3.776 0.001 RESID 76 (I): C 174.656 174.656 174.927 -0.271 RESID 76 (I): CA 62.074 62.074 61.740 0.334 RESID 76 (I): CB 39.005 39.005 38.617 0.388 RESID 76 (I): H 7.468 7.468 7.224 0.244 RESID 77 (D): N 126.540 126.540 124.666 1.874 RESID 77 (D): HA 4.813 4.813 4.371 0.442 RESID 77 (D): C 176.614 176.614 175.016 1.598 RESID 77 (D): CA 53.141 53.141 53.870 -0.729 RESID 77 (D): CB 40.865 40.865 41.770 -0.905 RESID 77 (D): H 8.605 8.605 8.666 -0.061 RESID 78 (F): N 124.583 124.583 122.432 2.151 RESID 78 (F): HA 4.160 4.160 4.714 -0.554 RESID 78 (F): C 175.347 175.347 175.460 -0.113 RESID 78 (F): CA 59.142 59.142 55.714 3.428 RESID 78 (F): CB 40.168 40.168 39.413 0.755 RESID 78 (F): H 8.053 8.053 7.641 0.412 RESID 79 (N): N 121.321 121.321 121.208 0.113 RESID 79 (N): HA 4.517 4.517 4.569 -0.052 RESID 79 (N): C 176.815 176.815 176.357 0.458 RESID 79 (N): CA 56.452 56.452 55.252 1.200 RESID 79 (N): CB 38.739 38.739 38.231 0.508 RESID 79 (N): H 8.695 8.695 8.561 0.134 RESID 80 (G): N 114.150 114.150 113.062 1.088 RESID 80 (G): C 174.195 174.195 174.583 -0.388 RESID 80 (G): CA 45.646 45.646 45.664 -0.018 RESID 80 (G): H 8.646 8.646 8.804 -0.158 RESID 81 (K): N 119.318 119.318 120.787 -1.469 RESID 81 (K): HA 5.037 5.037 4.418 0.619 RESID 81 (K): C 176.268 176.268 176.285 -0.017 RESID 81 (K): CA 55.996 55.996 56.067 -0.071 RESID 81 (K): CB 33.955 33.955 33.171 0.784 RESID 81 (K): H 8.295 8.295 7.820 0.475 RESID 82 (L): N 127.000 127.000 123.349 3.651 RESID 82 (L): HA 5.230 5.230 5.057 0.173 RESID 82 (L): C 175.347 175.347 175.975 -0.628 RESID 82 (L): CA 53.804 53.804 54.440 -0.636 RESID 82 (L): CB 44.151 44.151 42.530 1.621 RESID 82 (L): H 8.407 8.407 8.810 -0.403 RESID 83 (V): N 121.665 121.665 122.267 -0.602 RESID 83 (V): HA 5.840 5.840 5.234 0.606 RESID 83 (V): C 173.417 173.417 174.087 -0.670 RESID 83 (V): CA 59.202 59.202 60.207 -1.005 RESID 83 (V): CB 36.348 36.348 35.688 0.660 RESID 83 (V): H 8.960 8.960 9.168 -0.208 RESID 84 (A): N 128.017 128.017 127.651 0.366 RESID 84 (A): HA 5.333 5.333 5.616 -0.283 RESID 84 (A): C 175.231 175.231 175.741 -0.510 RESID 84 (A): CA 50.428 50.428 50.040 0.388 RESID 84 (A): CB 24.128 24.128 23.192 0.937 RESID 84 (A): H 9.021 9.021 9.131 -0.110 RESID 85 (L): N 124.220 124.220 121.605 2.615 RESID 85 (L): HA 5.612 5.612 5.608 0.004 RESID 85 (L): C 174.454 174.454 175.608 -1.154 RESID 85 (L): CA 52.973 52.973 53.301 -0.328 RESID 85 (L): CB 45.912 45.912 45.050 0.862 RESID 85 (L): H 11.134 11.134 8.928 2.206 RESID 86 (F): N 114.461 114.461 121.426 -6.965 RESID 86 (F): HA 5.222 5.222 4.913 0.309 RESID 86 (F): C 173.619 173.619 173.377 0.242 RESID 86 (F): CA 54.678 54.678 55.903 -1.225 RESID 86 (F): CB 42.980 42.980 43.267 -0.287 RESID 86 (F): H 8.829 8.829 8.778 0.051 RESID 87 (G): N 104.437 104.437 110.160 -5.723 RESID 87 (G): C 170.423 170.423 171.635 -1.212 RESID 87 (G): CA 45.930 45.930 44.550 1.380 RESID 87 (G): H 8.496 8.496 7.722 0.774 RESID 88 (C): N 114.166 114.166 119.689 -5.523 RESID 88 (C): HA 6.003 6.003 5.439 0.564 RESID 88 (C): C 174.425 174.425 174.681 -0.256 RESID 88 (C): CA 56.538 56.538 56.623 -0.085 RESID 88 (C): CB 31.301 31.301 30.289 1.012 RESID 88 (C): H 5.354 5.354 8.316 -2.962 RESID 89 (G): N 109.463 109.463 109.083 0.380 RESID 89 (G): C 173.187 173.187 171.498 1.689 RESID 89 (G): CA 46.443 46.443 44.122 2.321 RESID 89 (G): H 8.404 8.404 8.426 -0.022 RESID 90 (D): N 123.090 123.090 117.684 5.406 RESID 90 (D): HA 5.799 5.799 4.967 0.832 RESID 90 (D): C 176.095 176.095 174.641 1.454 RESID 90 (D): CA 52.553 52.553 53.343 -0.790 RESID 90 (D): CB 43.255 43.255 43.737 -0.482 RESID 90 (D): H 8.698 8.698 8.483 0.215 RESID 91 (Q): N 123.780 123.780 120.749 3.031 RESID 91 (Q): HA 3.696 3.696 4.235 -0.539 RESID 91 (Q): C 173.639 173.639 175.595 -1.956 RESID 91 (Q): CA 57.060 57.060 55.265 1.795 RESID 91 (Q): CB 29.441 29.441 29.317 0.124 RESID 91 (Q): H 9.675 9.675 8.137 1.538 RESID 92 (E): N 118.631 118.631 119.631 -1.000 RESID 92 (E): HA 4.591 4.591 4.139 0.452 RESID 92 (E): C 177.247 177.247 176.633 0.614 RESID 92 (E): CA 57.336 57.336 58.530 -1.194 RESID 92 (E): CB 30.770 30.770 30.113 0.657 RESID 92 (E): H 8.396 8.396 8.424 -0.028 RESID 93 (D): N 120.889 120.889 117.126 3.763 RESID 93 (D): HA 4.282 4.282 4.626 -0.344 RESID 93 (D): C 175.986 175.986 177.183 -1.197 RESID 93 (D): CA 55.425 55.425 54.840 0.585 RESID 93 (D): CB 40.250 40.250 42.575 -2.325 RESID 93 (D): H 7.779 7.779 8.427 -0.648 RESID 94 (Y): N 117.028 117.028 120.290 -3.262 RESID 94 (Y): HA 4.685 4.685 4.802 -0.117 RESID 94 (Y): C 175.519 175.519 177.050 -1.531 RESID 94 (Y): CA 56.379 56.379 57.628 -1.249 RESID 94 (Y): CB 36.842 36.842 37.577 -0.735 RESID 94 (Y): H 6.693 6.693 8.922 -2.229 RESID 95 (A): N 121.950 121.950 123.669 -1.719 RESID 95 (A): HA 4.156 4.156 4.018 0.138 RESID 95 (A): C 179.723 179.723 178.033 1.690 RESID 95 (A): CA 55.923 55.923 54.862 1.061 RESID 95 (A): CB 20.555 20.555 18.477 2.078 RESID 95 (A): H 6.962 6.962 8.339 -1.377 RESID 96 (E): N 115.884 115.884 116.792 -0.908 RESID 96 (E): HA 4.306 4.306 4.404 -0.098 RESID 96 (E): C 174.684 174.684 175.839 -1.155 RESID 96 (E): CA 56.985 56.985 56.167 0.818 RESID 96 (E): CB 29.176 29.176 29.661 -0.485 RESID 96 (E): H 9.327 9.327 8.591 0.736 RESID 97 (Y): N 121.836 121.836 116.596 5.240 RESID 97 (Y): HA 5.409 5.409 4.764 0.645 RESID 97 (Y): C 179.953 179.953 174.647 5.306 RESID 97 (Y): CA 56.442 56.442 56.190 0.253 RESID 97 (Y): CB 41.292 41.292 38.732 2.560 RESID 97 (Y): H 8.175 8.175 8.175 -0.000 RESID 98 (F): N 124.580 124.580 124.532 0.048 RESID 98 (F): HA 5.137 5.137 4.623 0.514 RESID 98 (F): C 174.742 174.742 175.816 -1.074 RESID 98 (F): CA 58.663 58.663 58.326 0.337 RESID 98 (F): CB 38.655 38.655 38.992 -0.337 RESID 98 (F): H 7.889 7.889 7.904 -0.015 RESID 99 (C): N 120.329 120.329 123.600 -3.271 RESID 99 (C): HA 3.652 3.652 3.723 -0.071 RESID 99 (C): C 175.087 175.087 175.437 -0.350 RESID 99 (C): CA 62.876 62.876 60.125 2.751 RESID 99 (C): CB 24.000 24.000 25.036 -1.036 RESID 99 (C): H 8.617 8.617 8.879 -0.262 RESID 100 (D): N 116.705 116.705 121.998 -5.293 RESID 100 (D): HA 3.945 3.945 4.219 -0.274 RESID 100 (D): C 178.888 178.888 177.040 1.848 RESID 100 (D): CA 58.128 58.128 57.408 0.720 RESID 100 (D): CB 41.950 41.950 41.316 0.634 RESID 100 (D): H 7.104 7.104 8.088 -0.984 RESID 101 (A): N 118.631 118.631 120.917 -2.286 RESID 101 (A): HA 4.151 4.151 4.287 -0.136 RESID 101 (A): C 178.600 178.600 179.143 -0.543 RESID 101 (A): CA 54.397 54.397 53.967 0.430 RESID 101 (A): CB 18.810 18.810 18.595 0.215 RESID 101 (A): H 8.716 8.716 7.779 0.937 RESID 102 (L): N 115.083 115.083 119.295 -4.212 RESID 102 (L): HA 3.614 3.614 3.903 -0.289 RESID 102 (L): C 179.573 179.573 179.029 0.544 RESID 102 (L): CA 57.844 57.844 57.477 0.367 RESID 102 (L): CB 42.714 42.714 41.522 1.192 RESID 102 (L): H 7.171 7.171 7.698 -0.527 RESID 103 (G): N 104.501 104.501 105.070 -0.569 RESID 103 (G): C 175.145 175.145 175.452 -0.307 RESID 103 (G): CA 46.708 46.708 47.440 -0.731 RESID 103 (G): H 7.365 7.365 8.370 -1.005 RESID 104 (T): N 118.860 118.860 118.655 0.205 RESID 104 (T): HA 3.737 3.737 3.908 -0.171 RESID 104 (T): C 176.354 176.354 176.245 0.109 RESID 104 (T): CA 65.799 65.799 67.018 -1.219 RESID 104 (T): CB 67.961 67.961 68.430 -0.469 RESID 104 (T): H 7.343 7.343 7.455 -0.112 RESID 105 (I): N 118.663 118.663 121.085 -2.422 RESID 105 (I): HA 3.504 3.504 3.559 -0.055 RESID 105 (I): C 177.391 177.391 177.231 0.160 RESID 105 (I): CA 65.550 65.550 64.453 1.097 RESID 105 (I): CB 37.750 37.750 37.436 0.314 RESID 105 (I): H 7.589 7.589 7.315 0.274 RESID 106 (R): N 126.041 126.041 120.968 5.073 RESID 106 (R): HA 3.580 3.580 3.832 -0.252 RESID 106 (R): C 176.614 176.614 177.982 -1.368 RESID 106 (R): CA 60.267 60.267 60.326 -0.059 RESID 106 (R): CB 27.316 27.316 30.025 -2.709 RESID 106 (R): H 7.307 7.307 8.177 -0.870 RESID 107 (D): N 117.480 117.480 116.836 0.644 RESID 107 (D): HA 4.348 4.348 4.512 -0.164 RESID 107 (D): C 177.189 177.189 177.839 -0.650 RESID 107 (D): CA 56.500 56.500 56.691 -0.191 RESID 107 (D): CB 39.674 39.674 40.729 -1.055 RESID 107 (D): H 8.202 8.202 8.149 0.053 RESID 108 (I): N 117.715 117.715 118.669 -0.954 RESID 108 (I): HA 3.856 3.856 3.969 -0.113 RESID 108 (I): C 178.427 178.427 177.822 0.605 RESID 108 (I): CA 63.977 63.977 63.755 0.222 RESID 108 (I): CB 39.451 39.451 38.890 0.561 RESID 108 (I): H 7.107 7.107 7.376 -0.269 RESID 109 (I): N 111.534 111.534 118.149 -6.615 RESID 109 (I): HA 3.735 3.735 3.994 -0.259 RESID 109 (I): C 177.305 177.305 177.312 -0.007 RESID 109 (I): CA 64.605 64.605 64.484 0.121 RESID 109 (I): CB 37.411 37.411 37.731 -0.320 RESID 109 (I): H 7.501 7.501 8.325 -0.824 RESID 110 (E): N 127.123 127.123 123.072 4.051 RESID 110 (E): HA 4.298 4.298 4.213 0.085 RESID 110 (E): C 177.391 177.391 177.076 0.315 RESID 110 (E): CA 62.331 62.331 60.730 1.601 RESID 110 (E): CB 27.848 27.848 28.414 -0.566 RESID 110 (E): H 8.867 8.867 8.527 0.340 RESID 111 (P): HA 4.616 4.616 4.355 0.261 RESID 111 (P): C 177.417 177.417 177.949 -0.532 RESID 111 (P): CA 65.235 65.235 64.907 0.328 RESID 111 (P): CB 31.035 31.035 31.182 -0.147 RESID 112 (R): N 114.612 114.612 116.584 -1.972 RESID 112 (R): HA 4.568 4.568 4.434 0.134 RESID 112 (R): C 175.792 175.792 176.711 -0.919 RESID 112 (R): CA 55.741 55.741 55.286 0.455 RESID 112 (R): CB 30.504 30.504 29.893 0.611 RESID 112 (R): H 6.542 6.542 7.581 -1.039 RESID 113 (G): N 106.474 106.474 106.590 -0.116 RESID 113 (G): C 174.347 174.347 173.999 0.348 RESID 113 (G): CA 45.640 45.640 45.300 0.340 RESID 113 (G): H 7.845 7.845 8.201 -0.356 RESID 114 (A): N 122.280 122.280 123.561 -1.281 RESID 114 (A): HA 4.279 4.279 4.954 -0.675 RESID 114 (A): C 176.785 176.785 177.532 -0.747 RESID 114 (A): CA 53.391 53.391 52.231 1.160 RESID 114 (A): CB 19.612 19.612 19.735 -0.123 RESID 114 (A): H 7.535 7.535 7.933 -0.398 RESID 115 (T): N 120.909 120.909 119.312 1.597 RESID 115 (T): HA 4.478 4.478 4.559 -0.081 RESID 115 (T): C 172.963 172.963 173.680 -0.717 RESID 115 (T): CA 62.825 62.825 62.124 0.701 RESID 115 (T): CB 69.501 69.501 69.734 -0.233 RESID 115 (T): H 7.902 7.902 8.702 -0.800 RESID 116 (I): N 129.162 129.162 128.260 0.902 RESID 116 (I): HA 5.297 5.297 5.113 0.184 RESID 116 (I): C 177.056 177.056 175.907 1.149 RESID 116 (I): CA 60.523 60.523 60.433 0.090 RESID 116 (I): CB 38.300 38.300 39.288 -0.988 RESID 116 (I): H 8.784 8.784 8.660 0.124 RESID 117 (V): N 122.981 122.981 121.405 1.576 RESID 117 (V): HA 4.594 4.594 4.882 -0.288 RESID 117 (V): C 175.190 175.190 175.954 -0.764 RESID 117 (V): CA 58.929 58.929 59.453 -0.524 RESID 117 (V): CB 32.364 32.364 34.867 -2.503 RESID 117 (V): H 8.812 8.812 8.791 0.021 RESID 118 (G): N 108.558 108.558 107.575 0.983 RESID 118 (G): C 175.792 175.792 174.454 1.338 RESID 118 (G): CA 47.746 47.746 45.703 2.042 RESID 118 (G): H 9.297 9.297 8.932 0.365 RESID 119 (H): N 118.402 118.402 117.102 1.300 RESID 119 (H): HA 4.772 4.772 4.816 -0.044 RESID 119 (H): C 175.866 175.866 174.423 1.443 RESID 119 (H): CA 55.602 55.602 55.274 0.328 RESID 119 (H): CB 28.856 28.856 29.814 -0.958 RESID 119 (H): H 8.901 8.901 8.228 0.673 RESID 120 (W): N 124.300 124.300 124.583 -0.283 RESID 120 (W): HA 6.293 6.293 5.124 1.169 RESID 120 (W): C 173.113 173.113 173.516 -0.403 RESID 120 (W): CA 53.504 53.504 53.850 -0.346 RESID 120 (W): CB 35.286 35.286 32.743 2.543 RESID 120 (W): H 8.455 8.455 8.744 -0.289 RESID 121 (P): HA 4.597 4.597 3.905 0.692 RESID 121 (P): C 176.243 176.243 177.082 -0.839 RESID 121 (P): CA 63.450 63.450 62.264 1.186 RESID 121 (P): CB 32.097 32.097 32.706 -0.609 RESID 122 (T): N 110.568 110.568 112.281 -1.713 RESID 122 (T): HA 4.232 4.232 4.366 -0.134 RESID 122 (T): C 176.424 176.424 175.771 0.653 RESID 122 (T): CA 62.079 62.079 63.330 -1.251 RESID 122 (T): CB 68.758 68.758 69.090 -0.332 RESID 122 (T): H 7.560 7.560 8.695 -1.135 RESID 123 (A): N 126.038 126.038 123.244 2.794 RESID 123 (A): HA 4.269 4.269 3.993 0.276 RESID 123 (A): C 178.862 178.862 177.551 1.311 RESID 123 (A): CA 53.882 53.882 52.612 1.270 RESID 123 (A): CB 18.284 18.284 17.401 0.883 RESID 123 (A): H 7.144 7.144 8.276 -1.132 RESID 124 (G): N 111.468 111.468 105.342 6.126 RESID 124 (G): C 173.775 173.775 174.725 -0.950 RESID 124 (G): CA 45.381 45.381 44.763 0.618 RESID 124 (G): H 9.058 9.058 8.169 0.889 RESID 125 (Y): N 119.088 119.088 117.921 1.167 RESID 125 (Y): HA 4.942 4.942 4.518 0.424 RESID 125 (Y): C 175.581 175.581 175.361 0.220 RESID 125 (Y): CA 56.762 56.762 57.190 -0.428 RESID 125 (Y): CB 40.550 40.550 39.566 0.984 RESID 125 (Y): H 8.008 8.008 8.024 -0.016 RESID 126 (H): N 121.799 121.799 123.332 -1.533 RESID 126 (H): HA 5.013 5.013 4.379 0.634 RESID 126 (H): C 171.969 171.969 172.798 -0.829 RESID 126 (H): CA 54.147 54.147 54.742 -0.596 RESID 126 (H): CB 28.387 28.387 29.319 -0.932 RESID 126 (H): H 9.512 9.512 8.624 0.888 RESID 127 (F): N 117.258 117.258 119.430 -2.172 RESID 127 (F): HA 4.923 4.923 4.576 0.347 RESID 127 (F): C 172.722 172.722 176.041 -3.319 RESID 127 (F): CA 55.300 55.300 56.148 -0.848 RESID 127 (F): CB 39.754 39.754 42.040 -2.286 RESID 127 (F): H 7.397 7.397 7.440 -0.043 RESID 128 (E): N 120.484 120.484 120.008 0.476 RESID 128 (E): HA 4.363 4.363 4.132 0.231 RESID 128 (E): C 176.033 176.033 176.329 -0.296 RESID 128 (E): CA 57.068 57.068 58.415 -1.347 RESID 128 (E): CB 31.832 31.832 30.187 1.645 RESID 128 (E): H 8.492 8.492 8.883 -0.391 RESID 129 (A): N 123.500 123.500 120.660 2.840 RESID 129 (A): HA 4.698 4.698 4.777 -0.079 RESID 129 (A): C 174.016 174.016 175.372 -1.356 RESID 129 (A): CA 52.454 52.454 51.931 0.523 RESID 129 (A): CB 22.003 22.003 22.235 -0.232 RESID 129 (A): H 9.155 9.155 8.232 0.923 RESID 130 (S): N 110.807 110.807 118.243 -7.436 RESID 130 (S): HA 4.942 4.942 4.912 0.030 RESID 130 (S): C 176.665 176.665 175.130 1.535 RESID 130 (S): CA 57.471 57.471 58.184 -0.713 RESID 130 (S): CB 67.205 67.205 63.661 3.544 RESID 130 (S): H 8.101 8.101 8.497 -0.396 RESID 131 (K): N 129.963 129.963 125.243 4.720 RESID 131 (K): HA 4.449 4.449 4.536 -0.087 RESID 131 (K): C 176.533 176.533 177.007 -0.474 RESID 131 (K): CA 56.900 56.900 55.972 0.928 RESID 131 (K): CB 32.629 32.629 33.642 -1.013 RESID 131 (K): H 9.690 9.690 8.163 1.527 RESID 132 (G): N 107.870 107.870 108.293 -0.423 RESID 132 (G): C 173.354 173.354 173.522 -0.168 RESID 132 (G): CA 45.646 45.646 45.044 0.602 RESID 132 (G): H 9.187 9.187 7.754 1.433 RESID 133 (L): N 119.088 119.088 119.064 0.024 RESID 133 (L): HA 4.643 4.643 4.120 0.523 RESID 133 (L): C 177.748 177.748 176.430 1.318 RESID 133 (L): CA 55.476 55.476 55.701 -0.225 RESID 133 (L): CB 40.504 40.504 42.005 -1.501 RESID 133 (L): H 7.098 7.098 7.481 -0.383 RESID 134 (A): N 125.720 125.720 127.184 -1.464 RESID 134 (A): HA 4.237 4.237 4.468 -0.231 RESID 134 (A): C 176.695 176.695 176.952 -0.257 RESID 134 (A): CA 52.288 52.288 52.356 -0.068 RESID 134 (A): CB 19.612 19.612 20.922 -1.310 RESID 134 (A): H 9.154 9.154 8.860 0.294 RESID 135 (D): N 114.952 114.952 117.417 -2.465 RESID 135 (D): HA 4.529 4.529 4.833 -0.304 RESID 135 (D): C 175.130 175.130 175.366 -0.236 RESID 135 (D): CA 52.960 52.960 53.016 -0.056 RESID 135 (D): CB 40.528 40.528 43.661 -3.133 RESID 135 (D): H 8.299 8.299 7.850 0.449 RESID 136 (D): N 114.870 114.870 119.759 -4.889 RESID 136 (D): HA 4.335 4.335 4.346 -0.011 RESID 136 (D): C 176.303 176.303 175.817 0.486 RESID 136 (D): CA 57.844 57.844 56.537 1.307 RESID 136 (D): CB 40.864 40.864 41.156 -0.292 RESID 136 (D): H 8.433 8.433 8.618 -0.185 RESID 137 (D): N 113.709 113.709 111.748 1.961 RESID 137 (D): HA 4.831 4.831 4.616 0.215 RESID 137 (D): C 176.514 176.514 175.080 1.434 RESID 137 (D): CA 53.317 53.317 53.532 -0.215 RESID 137 (D): CB 42.458 42.458 40.941 1.517 RESID 137 (D): H 8.232 8.232 8.104 0.128 RESID 138 (H): N 117.829 117.829 119.386 -1.557 RESID 138 (H): HA 5.282 5.282 5.111 0.171 RESID 138 (H): C 175.130 175.130 173.114 2.016 RESID 138 (H): CA 56.599 56.599 56.154 0.445 RESID 138 (H): CB 32.000 32.000 33.254 -1.254 RESID 138 (H): H 7.764 7.764 7.957 -0.193 RESID 139 (F): N 123.553 123.553 123.039 0.514 RESID 139 (F): HA 5.019 5.019 4.704 0.315 RESID 139 (F): C 177.477 177.477 177.012 0.465 RESID 139 (F): CA 58.559 58.559 58.956 -0.397 RESID 139 (F): CB 42.872 42.872 39.815 3.057 RESID 139 (F): H 9.955 9.955 9.534 0.421 RESID 140 (V): N 119.420 119.420 121.579 -2.159 RESID 140 (V): HA 3.678 3.678 4.033 -0.355 RESID 140 (V): C 173.023 173.023 175.474 -2.451 RESID 140 (V): CA 62.117 62.117 64.391 -2.274 RESID 140 (V): CB 32.536 32.536 32.485 0.051 RESID 140 (V): H 9.178 9.178 8.680 0.498 RESID 141 (G): N 105.680 105.680 103.558 2.122 RESID 141 (G): C 171.284 171.284 172.876 -1.592 RESID 141 (G): CA 44.721 44.721 43.498 1.223 RESID 141 (G): H 6.837 6.837 7.494 -0.657 RESID 142 (L): N 118.516 118.516 120.718 -2.202 RESID 142 (L): HA 3.047 3.047 3.714 -0.667 RESID 142 (L): C 173.725 173.725 174.261 -0.536 RESID 142 (L): CA 55.704 55.704 54.660 1.044 RESID 142 (L): CB 38.739 38.739 40.816 -2.076 RESID 142 (L): H 7.423 7.423 7.894 -0.471 RESID 143 (A): N 128.382 128.382 129.059 -0.677 RESID 143 (A): HA 4.474 4.474 4.492 -0.018 RESID 143 (A): C 175.685 175.685 175.483 0.202 RESID 143 (A): CA 49.631 49.631 49.745 -0.114 RESID 143 (A): CB 19.847 19.847 19.693 0.154 RESID 143 (A): H 5.414 5.414 7.545 -2.131 RESID 144 (I): N 126.754 126.754 123.968 2.786 RESID 144 (I): HA 4.315 4.315 4.420 -0.105 RESID 144 (I): C 173.725 173.725 173.391 0.334 RESID 144 (I): CA 56.721 56.721 60.517 -3.796 RESID 144 (I): CB 37.630 37.630 40.892 -3.262 RESID 144 (I): H 8.849 8.849 8.230 0.619 RESID 145 (D): N 125.518 125.518 126.496 -0.978 RESID 145 (D): HA 5.796 5.796 4.762 1.034 RESID 145 (D): C 176.830 176.830 173.545 3.285 RESID 145 (D): CA 52.553 52.553 53.701 -1.148 RESID 145 (D): CB 43.502 43.502 43.197 0.305 RESID 145 (D): H 8.088 8.088 8.583 -0.495 RESID 146 (E): N 125.475 125.475 121.908 3.567 RESID 146 (E): HA 4.663 4.663 4.382 0.281 RESID 146 (E): C 177.132 177.132 176.073 1.059 RESID 146 (E): CA 56.273 56.273 55.494 0.779 RESID 146 (E): CB 32.250 32.250 31.130 1.120 RESID 146 (E): H 8.390 8.390 8.420 -0.030 RESID 147 (D): N 120.137 120.137 123.537 -3.400 RESID 147 (D): HA 4.567 4.567 4.115 0.452 RESID 147 (D): C 178.126 178.126 174.785 3.341 RESID 147 (D): CA 58.001 58.001 57.708 0.293 RESID 147 (D): CB 43.250 43.250 40.923 2.327 RESID 147 (D): H 8.599 8.599 8.784 -0.185 RESID 148 (R): N 115.655 115.655 115.638 0.017 RESID 148 (R): HA 4.698 4.698 4.452 0.246 RESID 148 (R): C 177.704 177.704 174.680 3.024 RESID 148 (R): CA 52.960 52.960 56.463 -3.503 RESID 148 (R): CB 30.814 30.814 32.924 -2.110 RESID 148 (R): H 9.762 9.762 7.996 1.766 RESID 149 (Q): N 116.313 116.313 118.073 -1.760 RESID 149 (Q): HA 5.299 5.299 4.972 0.327 RESID 149 (Q): C 175.142 175.142 173.283 1.859 RESID 149 (Q): CA 53.401 53.401 52.433 0.968 RESID 149 (Q): CB 30.841 30.841 30.950 -0.109 RESID 149 (Q): H 7.622 7.622 7.634 -0.012 RESID 150 (P): HA 4.681 4.681 4.581 0.100 RESID 150 (P): C 179.483 179.483 175.977 3.506 RESID 150 (P): CA 65.326 65.326 63.075 2.251 RESID 150 (P): CB 30.652 30.652 32.978 -2.326 RESID 151 (E): N 122.981 122.981 120.341 2.640 RESID 151 (E): HA 4.401 4.401 4.500 -0.099 RESID 151 (E): C 177.041 177.041 177.211 -0.170 RESID 151 (E): CA 58.398 58.398 56.437 1.961 RESID 151 (E): CB 27.582 27.582 31.889 -4.306 RESID 151 (E): H 10.520 10.520 9.488 1.032 RESID 152 (L): N 120.119 120.119 122.667 -2.548 RESID 152 (L): HA 4.691 4.691 4.589 0.102 RESID 152 (L): C 177.222 177.222 177.601 -0.379 RESID 152 (L): CA 54.309 54.309 54.526 -0.217 RESID 152 (L): CB 41.935 41.935 41.238 0.697 RESID 152 (L): H 7.589 7.589 8.605 -1.016 RESID 153 (T): N 119.637 119.637 117.360 2.277 RESID 153 (T): HA 3.592 3.592 3.877 -0.285 RESID 153 (T): C 174.178 174.178 176.171 -1.993 RESID 153 (T): CA 67.960 67.960 66.949 1.011 RESID 153 (T): CB 69.023 69.023 68.673 0.350 RESID 153 (T): H 7.469 7.469 8.127 -0.658 RESID 154 (A): N 123.665 123.665 122.790 0.875 RESID 154 (A): HA 3.888 3.888 4.043 -0.155 RESID 154 (A): C 180.417 180.417 179.345 1.072 RESID 154 (A): CA 56.538 56.538 55.224 1.314 RESID 154 (A): CB 17.222 17.222 18.545 -1.323 RESID 154 (A): H 9.077 9.077 8.686 0.391 RESID 155 (E): N 119.661 119.661 117.781 1.880 RESID 155 (E): HA 4.252 4.252 4.042 0.210 RESID 155 (E): C 178.518 178.518 178.960 -0.442 RESID 155 (E): CA 58.818 58.818 59.206 -0.388 RESID 155 (E): CB 29.707 29.707 28.806 0.901 RESID 155 (E): H 8.647 8.647 8.755 -0.108 RESID 156 (R): N 120.739 120.739 119.370 1.369 RESID 156 (R): HA 4.218 4.218 4.326 -0.108 RESID 156 (R): C 177.252 177.252 178.980 -1.728 RESID 156 (R): CA 60.469 60.469 59.088 1.381 RESID 156 (R): CB 31.023 31.023 30.183 0.841 RESID 156 (R): H 8.129 8.129 7.668 0.461 RESID 157 (V): N 117.372 117.372 117.411 -0.039 RESID 157 (V): HA 3.319 3.319 3.826 -0.507 RESID 157 (V): C 177.192 177.192 177.672 -0.480 RESID 157 (V): CA 67.400 67.400 66.347 1.054 RESID 157 (V): CB 31.832 31.832 31.241 0.591 RESID 157 (V): H 8.578 8.578 7.987 0.591 RESID 158 (E): N 118.631 118.631 122.275 -3.644 RESID 158 (E): HA 4.197 4.197 4.158 0.039 RESID 158 (E): C 179.995 179.995 179.159 0.836 RESID 158 (E): CA 59.738 59.738 60.088 -0.350 RESID 158 (E): CB 29.177 29.177 29.415 -0.238 RESID 158 (E): H 8.046 8.046 8.470 -0.424 RESID 159 (K): N 118.860 118.860 120.132 -1.272 RESID 159 (K): HA 4.186 4.186 4.124 0.062 RESID 159 (K): C 179.844 179.844 178.957 0.887 RESID 159 (K): CA 59.995 59.995 60.118 -0.123 RESID 159 (K): CB 33.692 33.692 32.593 1.099 RESID 159 (K): H 8.522 8.522 8.344 0.178 RESID 160 (W): N 125.100 125.100 121.644 3.456 RESID 160 (W): HA 4.370 4.370 4.478 -0.108 RESID 160 (W): C 178.006 178.006 177.925 0.081 RESID 160 (W): CA 62.814 62.814 61.766 1.048 RESID 160 (W): CB 28.792 28.792 29.362 -0.570 RESID 160 (W): H 9.076 9.076 8.620 0.456 RESID 161 (V): N 118.402 118.402 119.099 -0.697 RESID 161 (V): HA 3.370 3.370 3.243 0.127 RESID 161 (V): C 179.392 179.392 178.502 0.890 RESID 161 (V): CA 67.004 67.004 67.059 -0.055 RESID 161 (V): CB 30.350 30.350 31.200 -0.850 RESID 161 (V): H 9.024 9.024 8.681 0.343 RESID 162 (K): N 123.209 123.209 119.508 3.701 RESID 162 (K): HA 4.002 4.002 3.925 0.077 RESID 162 (K): C 178.759 178.759 179.294 -0.535 RESID 162 (K): CA 60.372 60.372 59.871 0.501 RESID 162 (K): CB 32.364 32.364 32.257 0.107 RESID 162 (K): H 7.820 7.820 8.320 -0.500 RESID 163 (Q): N 121.722 121.722 118.407 3.315 RESID 163 (Q): HA 4.190 4.190 4.029 0.161 RESID 163 (Q): C 179.935 179.935 178.696 1.239 RESID 163 (Q): CA 59.726 59.726 58.669 1.057 RESID 163 (Q): CB 29.022 29.022 28.820 0.202 RESID 163 (Q): H 8.126 8.126 8.073 0.053 RESID 164 (I): N 114.390 114.390 115.854 -1.464 RESID 164 (I): HA 3.990 3.990 3.728 0.262 RESID 164 (I): C 178.156 178.156 177.898 0.258 RESID 164 (I): CA 65.176 65.176 64.110 1.066 RESID 164 (I): CB 37.678 37.678 37.029 0.649 RESID 164 (I): H 9.110 9.110 8.136 0.974 RESID 165 (S): N 119.660 119.660 116.810 2.850 RESID 165 (S): HA 3.976 3.976 4.007 -0.031 RESID 165 (S): C 176.438 176.438 176.491 -0.053 RESID 165 (S): CA 63.180 63.180 62.842 0.338 RESID 165 (S): CB 62.383 62.383 62.692 -0.309 RESID 165 (S): H 8.278 8.278 8.325 -0.047 RESID 166 (E): N 122.290 122.290 120.283 2.007 RESID 166 (E): HA 4.210 4.210 4.077 0.133 RESID 166 (E): C 179.965 179.965 177.516 2.449 RESID 166 (E): CA 59.195 59.195 58.050 1.145 RESID 166 (E): CB 29.244 29.244 29.712 -0.468 RESID 166 (E): H 7.345 7.345 7.691 -0.346 RESID 167 (E): N 120.787 120.787 118.318 2.469 RESID 167 (E): HA 3.939 3.939 4.030 -0.091 RESID 167 (E): C 178.518 178.518 178.127 0.391 RESID 167 (E): CA 60.000 60.000 58.441 1.559 RESID 167 (E): CB 30.800 30.800 30.274 0.526 RESID 167 (E): H 8.413 8.413 7.540 0.873 RESID 168 (L): N 115.420 115.420 116.777 -1.357 RESID 168 (L): HA 4.137 4.137 4.299 -0.162 RESID 168 (L): C 175.896 175.896 176.620 -0.724 RESID 168 (L): CA 54.780 54.780 55.022 -0.242 RESID 168 (L): CB 43.300 43.300 42.488 0.812 RESID 168 (L): H 8.553 8.553 7.988 0.565 RESID 169 (H): N 113.347 113.347 113.082 0.265 RESID 169 (H): HA 4.351 4.351 4.320 0.031 RESID 169 (H): C 175.835 175.835 176.010 -0.175 RESID 169 (H): CA 56.273 56.273 57.000 -0.727 RESID 169 (H): CB 25.722 25.722 26.599 -0.877 RESID 169 (H): H 7.550 7.550 7.848 -0.298 RESID 170 (L): N 117.250 117.250 118.618 -1.368 RESID 170 (L): HA 4.003 4.003 4.142 -0.139 RESID 170 (L): C 178.096 178.096 177.722 0.374 RESID 170 (L): CA 57.968 57.968 56.503 1.465 RESID 170 (L): CB 41.858 41.858 41.338 0.520 RESID 170 (L): H 8.069 8.069 7.842 0.227 RESID 171 (D): N 117.300 117.300 119.869 -2.569 RESID 171 (D): HA 4.335 4.335 4.236 0.099 RESID 171 (D): C 177.915 177.915 177.882 0.033 RESID 171 (D): CA 56.690 56.690 58.064 -1.374 RESID 171 (D): CB 40.060 40.060 40.787 -0.727 RESID 171 (D): H 8.732 8.732 8.384 0.348 RESID 172 (E): N 119.203 119.203 116.432 2.771 RESID 172 (E): HA 4.227 4.227 4.186 0.041 RESID 172 (E): C 178.277 178.277 177.568 0.709 RESID 172 (E): CA 58.132 58.132 58.049 0.083 RESID 172 (E): CB 30.000 30.000 29.433 0.567 RESID 172 (E): H 7.804 7.804 7.936 -0.132 RESID 173 (I): N 119.519 119.519 117.423 2.096 RESID 173 (I): HA 4.053 4.053 4.113 -0.060 RESID 173 (I): C 178.006 178.006 178.173 -0.167 RESID 173 (I): CA 63.600 63.600 63.397 0.203 RESID 173 (I): CB 39.000 39.000 39.209 -0.208 RESID 173 (I): H 7.787 7.787 7.652 0.135 RESID 174 (L): N 121.260 121.260 117.809 3.451 RESID 174 (L): HA 4.286 4.286 4.299 -0.013 RESID 174 (L): C 177.704 177.704 177.436 0.268 RESID 174 (L): CA 56.273 56.273 57.305 -1.032 RESID 174 (L): CB 42.459 42.459 42.361 0.098 RESID 174 (L): H 8.241 8.241 8.368 -0.127 RESID 175 (N): N 118.280 118.280 117.682 0.598 RESID 175 (N): HA 4.829 4.829 4.817 0.012 RESID 175 (N): C 173.846 173.846 174.917 -1.071 RESID 175 (N): CA 53.222 53.222 51.665 1.557 RESID 175 (N): CB 39.271 39.271 39.337 -0.066 RESID 175 (N): H 7.883 7.883 8.062 -0.179 N HA C CA CB H RESID 3 (I): 1.862 -0.205 -0.024 1.833 -0.341 -0.260 RESID 4 (T): -3.113 0.107 -0.849 0.339 -0.303 0.041 RESID 5 (G): 2.983 ----- -1.439 0.326 ----- -0.442 RESID 6 (I): -0.396 0.826 0.743 -0.613 0.504 -0.165 RESID 7 (F): 0.732 0.438 -0.365 -1.133 1.988 0.110 RESID 8 (F): -4.126 1.293 -4.181 -1.217 0.781 -0.590 RESID 9 (G): -2.224 ----- -0.087 0.386 ----- -0.384 RESID 10 (S): -2.753 0.085 0.169 0.828 -0.484 0.396 RESID 11 (D): -17.342 0.347 2.281 0.433 -1.025 2.476 RESID 12 (T): -1.320 0.357 -0.904 -2.563 -0.611 0.725 RESID 13 (G): 2.105 ----- 1.872 1.453 ----- -0.582 RESID 14 (N): 9.665 0.136 1.977 1.918 -1.585 2.403 RESID 15 (T): 6.875 0.379 0.312 1.302 -0.477 2.915 RESID 16 (E): 0.244 -1.609 -1.735 -0.118 -0.271 -1.760 RESID 17 (N): -0.300 -0.188 0.955 0.547 -0.716 0.001 RESID 18 (I): -0.568 -0.046 0.176 -0.337 -1.896 0.567 RESID 19 (A): 0.604 0.445 -0.498 0.470 1.192 0.102 RESID 20 (K): -2.112 -0.137 0.616 0.457 -0.224 -0.038 RESID 21 (M): 5.083 -0.142 0.667 0.661 1.671 0.773 RESID 22 (I): 0.948 -0.282 0.065 -0.054 0.105 0.052 RESID 23 (Q): -0.518 -0.324 -1.047 0.392 -0.726 -0.331 RESID 24 (K): 0.002 -0.045 -0.690 0.426 0.343 -0.260 RESID 25 (Q): 1.061 -0.072 0.546 -0.026 -0.001 0.129 RESID 26 (L): 2.079 -0.109 0.397 1.103 0.181 0.272 RESID 27 (G): 3.281 ----- 0.586 -0.487 ----- 0.281 RESID 28 (K): 2.765 0.108 -0.175 0.956 -0.386 0.246 RESID 29 (D): 0.582 0.007 -1.062 -0.245 -0.846 0.640 RESID 30 (V): 1.943 -0.031 -0.017 0.594 -0.569 -0.104 RESID 31 (A): 3.512 0.324 0.618 0.065 0.686 -0.084 RESID 32 (D): 2.155 0.022 0.776 0.753 -1.329 -0.192 RESID 33 (V): -1.167 0.186 -0.596 -0.062 0.306 0.458 RESID 34 (H): 0.993 -0.494 -0.799 -1.288 -0.365 -0.082 RESID 35 (D): 4.488 -2.042 3.292 -0.623 -2.526 -0.261 RESID 36 (I): -19.220 0.059 -0.075 -2.742 2.300 0.919 RESID 37 (A): 2.955 0.007 -0.543 -0.409 0.481 0.054 RESID 38 (K): -2.552 0.340 -0.639 -2.825 0.429 -0.442 RESID 39 (S): -0.351 0.575 -2.049 -0.189 1.458 -0.458 RESID 40 (S): 3.367 0.219 -0.496 -0.984 1.952 1.171 RESID 41 (K): -0.928 -0.283 -0.552 1.233 1.027 0.204 RESID 42 (E): 0.595 -0.037 1.511 2.332 -0.693 0.351 RESID 43 (D): -0.718 -0.024 -1.082 1.069 -0.253 0.139 RESID 44 (L): -1.517 -0.226 -0.270 1.588 0.760 -0.847 RESID 45 (E): -2.698 -0.502 0.096 0.557 1.007 -0.758 RESID 46 (A): -2.039 -0.053 -1.021 0.101 -0.008 -0.222 RESID 47 (Y): -1.098 0.190 0.422 -1.029 1.952 -0.117 RESID 48 (D): 0.856 0.143 -1.115 -0.234 -0.953 1.057 RESID 49 (I): -0.003 0.332 0.410 0.027 0.167 -0.646 RESID 50 (L): 1.211 0.315 -0.724 -0.899 3.056 0.034 RESID 51 (L): -2.085 0.718 0.357 -0.822 0.751 -0.086 RESID 52 (L): -2.536 0.005 -2.545 -0.543 -1.895 -0.088 RESID 53 (G): -1.563 ----- 2.713 -0.363 ----- 0.051 RESID 54 (I): 1.127 1.101 ----- -0.744 1.238 0.424 RESID 55 (P): ----- 0.518 -1.834 -0.091 0.119 ----- RESID 56 (T): -4.576 -0.153 -2.050 -0.446 -0.581 -1.153 RESID 57 (W): 4.838 -1.756 -3.237 -0.772 2.897 0.043 RESID 58 (Y): -2.020 0.439 -1.406 -1.413 -0.128 -2.808 RESID 59 (Y): -5.697 -1.227 0.972 2.013 -5.836 -0.484 RESID 60 (G): -3.557 ----- 0.018 0.686 ----- 0.561 RESID 61 (E): 2.785 -0.410 0.293 1.410 -3.334 0.235 RESID 62 (A): 0.647 -0.373 -0.501 0.174 0.958 0.067 RESID 63 (Q): 1.402 -0.122 -0.758 1.152 ----- -2.249 RESID 64 (C): 0.730 0.010 -1.348 -2.227 -0.027 0.136 RESID 65 (D): 1.219 0.021 1.855 1.815 1.368 -1.408 RESID 66 (W): 1.306 -0.120 -1.330 1.254 -0.344 -0.179 RESID 67 (D): -1.279 0.046 1.220 -0.102 1.597 -0.375 RESID 68 (D): -3.345 -0.034 -0.290 -0.132 -0.173 -0.153 RESID 69 (F): 3.450 -0.032 1.298 0.047 1.511 0.238 RESID 70 (F): 2.478 0.659 -0.390 -2.628 -0.760 0.550 RESID 71 (P): ----- -0.122 1.691 1.364 -0.140 ----- RESID 72 (T): 0.924 -0.261 0.010 1.286 -1.528 0.099 RESID 73 (L): 1.108 -0.038 -0.041 -0.215 1.671 -0.144 RESID 74 (E): -4.680 -0.306 -0.644 -0.847 1.116 -0.545 RESID 75 (E): -1.156 0.039 0.527 0.374 0.005 -0.212 RESID 76 (I): 2.526 0.001 -0.271 0.334 0.388 0.244 RESID 77 (D): 1.874 0.442 1.598 -0.729 -0.905 -0.061 RESID 78 (F): 2.151 -0.554 -0.113 3.428 0.755 0.412 RESID 79 (N): 0.113 -0.052 0.458 1.200 0.508 0.134 RESID 80 (G): 1.088 ----- -0.388 -0.018 ----- -0.158 RESID 81 (K): -1.469 0.619 -0.017 -0.071 0.784 0.475 RESID 82 (L): 3.651 0.173 -0.628 -0.636 1.621 -0.403 RESID 83 (V): -0.602 0.606 -0.670 -1.005 0.660 -0.208 RESID 84 (A): 0.366 -0.283 -0.510 0.388 0.937 -0.110 RESID 85 (L): 2.615 0.004 -1.154 -0.328 0.862 2.206 RESID 86 (F): -6.965 0.309 0.242 -1.225 -0.287 0.051 RESID 87 (G): -5.723 ----- -1.212 1.380 ----- 0.774 RESID 88 (C): -5.523 0.564 -0.256 -0.085 1.012 -2.962 RESID 89 (G): 0.380 ----- 1.689 2.321 ----- -0.022 RESID 90 (D): 5.406 0.832 1.454 -0.790 -0.482 0.215 RESID 91 (Q): 3.031 -0.539 -1.956 1.795 0.124 1.538 RESID 92 (E): -1.000 0.452 0.614 -1.194 0.657 -0.028 RESID 93 (D): 3.763 -0.344 -1.197 0.585 -2.325 -0.648 RESID 94 (Y): -3.262 -0.117 -1.531 -1.249 -0.735 -2.229 RESID 95 (A): -1.719 0.138 1.690 1.061 2.078 -1.377 RESID 96 (E): -0.908 -0.098 -1.155 0.818 -0.485 0.736 RESID 97 (Y): 5.240 0.645 5.306 0.253 2.560 -0.000 RESID 98 (F): 0.048 0.514 -1.074 0.337 -0.337 -0.015 RESID 99 (C): -3.271 -0.071 -0.350 2.751 -1.036 -0.262 RESID 100 (D): -5.293 -0.274 1.848 0.720 0.634 -0.984 RESID 101 (A): -2.286 -0.136 -0.543 0.430 0.215 0.937 RESID 102 (L): -4.212 -0.289 0.544 0.367 1.192 -0.527 RESID 103 (G): -0.569 ----- -0.307 -0.731 ----- -1.005 RESID 104 (T): 0.205 -0.171 0.109 -1.219 -0.469 -0.112 RESID 105 (I): -2.422 -0.055 0.160 1.097 0.314 0.274 RESID 106 (R): 5.073 -0.252 -1.368 -0.059 -2.709 -0.870 RESID 107 (D): 0.644 -0.164 -0.650 -0.191 -1.055 0.053 RESID 108 (I): -0.954 -0.113 0.605 0.222 0.561 -0.269 RESID 109 (I): -6.615 -0.259 -0.007 0.121 -0.320 -0.824 RESID 110 (E): 4.051 0.085 0.315 1.601 -0.566 0.340 RESID 111 (P): ----- 0.261 -0.532 0.328 -0.147 ----- RESID 112 (R): -1.972 0.134 -0.919 0.455 0.611 -1.039 RESID 113 (G): -0.116 ----- 0.348 0.340 ----- -0.356 RESID 114 (A): -1.281 -0.675 -0.747 1.160 -0.123 -0.398 RESID 115 (T): 1.597 -0.081 -0.717 0.701 -0.233 -0.800 RESID 116 (I): 0.902 0.184 1.149 0.090 -0.988 0.124 RESID 117 (V): 1.576 -0.288 -0.764 -0.524 -2.503 0.021 RESID 118 (G): 0.983 ----- 1.338 2.042 ----- 0.365 RESID 119 (H): 1.300 -0.044 1.443 0.328 -0.958 0.673 RESID 120 (W): -0.283 1.169 -0.403 -0.346 2.543 -0.289 RESID 121 (P): ----- 0.692 -0.839 1.186 -0.609 ----- RESID 122 (T): -1.713 -0.134 0.653 -1.251 -0.332 -1.135 RESID 123 (A): 2.794 0.276 1.311 1.270 0.883 -1.132 RESID 124 (G): 6.126 ----- -0.950 0.618 ----- 0.889 RESID 125 (Y): 1.167 0.424 0.220 -0.428 0.984 -0.016 RESID 126 (H): -1.533 0.634 -0.829 -0.596 -0.932 0.888 RESID 127 (F): -2.172 0.347 -3.319 -0.848 -2.286 -0.043 RESID 128 (E): 0.476 0.231 -0.296 -1.347 1.645 -0.391 RESID 129 (A): 2.840 -0.079 -1.356 0.523 -0.232 0.923 RESID 130 (S): -7.436 0.030 1.535 -0.713 3.544 -0.396 RESID 131 (K): 4.720 -0.087 -0.474 0.928 -1.013 1.527 RESID 132 (G): -0.423 ----- -0.168 0.602 ----- 1.433 RESID 133 (L): 0.024 0.523 1.318 -0.225 -1.501 -0.383 RESID 134 (A): -1.464 -0.231 -0.257 -0.068 -1.310 0.294 RESID 135 (D): -2.465 -0.304 -0.236 -0.056 -3.133 0.449 RESID 136 (D): -4.889 -0.011 0.486 1.307 -0.292 -0.185 RESID 137 (D): 1.961 0.215 1.434 -0.215 1.517 0.128 RESID 138 (H): -1.557 0.171 2.016 0.445 -1.254 -0.193 RESID 139 (F): 0.514 0.315 0.465 -0.397 3.057 0.421 RESID 140 (V): -2.159 -0.355 -2.451 -2.274 0.051 0.498 RESID 141 (G): 2.122 ----- -1.592 1.223 ----- -0.657 RESID 142 (L): -2.202 -0.667 -0.536 1.044 -2.076 -0.471 RESID 143 (A): -0.677 -0.018 0.202 -0.114 0.154 -2.131 RESID 144 (I): 2.786 -0.105 0.334 -3.796 -3.262 0.619 RESID 145 (D): -0.978 1.034 3.285 -1.148 0.305 -0.495 RESID 146 (E): 3.567 0.281 1.059 0.779 1.120 -0.030 RESID 147 (D): -3.400 0.452 3.341 0.293 2.327 -0.185 RESID 148 (R): 0.017 0.246 3.024 -3.503 -2.110 1.766 RESID 149 (Q): -1.760 0.327 1.859 0.968 -0.109 -0.012 RESID 150 (P): ----- 0.100 3.506 2.251 -2.326 ----- RESID 151 (E): 2.640 -0.099 -0.170 1.961 -4.306 1.032 RESID 152 (L): -2.548 0.102 -0.379 -0.217 0.697 -1.016 RESID 153 (T): 2.277 -0.285 -1.993 1.011 0.350 -0.658 RESID 154 (A): 0.875 -0.155 1.072 1.314 -1.323 0.391 RESID 155 (E): 1.880 0.210 -0.442 -0.388 0.901 -0.108 RESID 156 (R): 1.369 -0.108 -1.728 1.381 0.841 0.461 RESID 157 (V): -0.039 -0.507 -0.480 1.054 0.591 0.591 RESID 158 (E): -3.644 0.039 0.836 -0.350 -0.238 -0.424 RESID 159 (K): -1.272 0.062 0.887 -0.123 1.099 0.178 RESID 160 (W): 3.456 -0.108 0.081 1.048 -0.570 0.456 RESID 161 (V): -0.697 0.127 0.890 -0.055 -0.850 0.343 RESID 162 (K): 3.701 0.077 -0.535 0.501 0.107 -0.500 RESID 163 (Q): 3.315 0.161 1.239 1.057 0.202 0.053 RESID 164 (I): -1.464 0.262 0.258 1.066 0.649 0.974 RESID 165 (S): 2.850 -0.031 -0.053 0.338 -0.309 -0.047 RESID 166 (E): 2.007 0.133 2.449 1.145 -0.468 -0.346 RESID 167 (E): 2.469 -0.091 0.391 1.559 0.526 0.873 RESID 168 (L): -1.357 -0.162 -0.724 -0.242 0.812 0.565 RESID 169 (H): 0.265 0.031 -0.175 -0.727 -0.877 -0.298 RESID 170 (L): -1.368 -0.139 0.374 1.465 0.520 0.227 RESID 171 (D): -2.569 0.099 0.033 -1.374 -0.727 0.348 RESID 172 (E): 2.771 0.041 0.709 0.083 0.567 -0.132 RESID 173 (I): 2.096 -0.060 -0.167 0.203 -0.208 0.135 RESID 174 (L): 3.451 -0.013 0.268 -1.032 0.098 -0.127 RESID 175 (N): 0.598 0.012 -1.071 1.557 -0.066 -0.179 DATA CS_STAT_INFO N RMS: 3.426 ppm Count: 168 Average Difference: 0.042 +/- 3.436 ppm DATA CS_STAT_INFO HA RMS: 0.505 ppm Count: 189 Average Difference: -0.040 +/- 0.505 ppm DATA CS_STAT_INFO C RMS: 1.323 ppm Count: 173 Average Difference: -0.016 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 174 Average Difference: -0.172 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 158 Average Difference: 0.019 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.809 ppm Count: 168 Average Difference: 0.010 +/- 0.812 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.570 -0.318 RESID 2 (A): C 174.479 174.479 177.304 -2.825 RESID 2 (A): CA 53.468 53.468 52.840 0.628 RESID 2 (A): CB 19.167 19.167 19.511 -0.344 RESID 3 (I): N 116.571 116.571 115.468 1.103 RESID 3 (I): HA 4.545 4.545 4.698 -0.153 RESID 3 (I): C 175.806 175.806 175.541 0.265 RESID 3 (I): CA 63.195 63.195 61.267 1.928 RESID 3 (I): CB 39.410 39.410 39.425 -0.015 RESID 3 (I): H 8.456 8.456 8.591 -0.135 RESID 4 (T): N 115.734 115.734 119.204 -3.470 RESID 4 (T): HA 5.124 5.124 5.107 0.017 RESID 4 (T): C 172.410 172.410 173.564 -1.154 RESID 4 (T): CA 61.724 61.724 61.694 0.030 RESID 4 (T): CB 70.059 70.059 70.237 -0.178 RESID 4 (T): H 8.244 8.244 8.121 0.123 RESID 5 (G): N 116.016 116.016 113.025 2.991 RESID 5 (G): C 171.077 171.077 172.522 -1.445 RESID 5 (G): CA 43.509 43.509 43.267 0.242 RESID 5 (G): H 8.554 8.554 8.729 -0.175 RESID 6 (I): N 126.504 126.504 127.265 -0.761 RESID 6 (I): HA 5.451 5.451 4.849 0.602 RESID 6 (I): C 175.245 175.245 174.927 0.318 RESID 6 (I): CA 59.918 59.918 60.724 -0.806 RESID 6 (I): CB 38.208 38.208 37.818 0.390 RESID 6 (I): H 8.719 8.719 8.936 -0.217 RESID 7 (F): N 127.559 127.559 126.885 0.674 RESID 7 (F): HA 5.613 5.613 5.090 0.523 RESID 7 (F): C 174.634 174.634 175.332 -0.698 RESID 7 (F): CA 55.663 55.663 56.921 -1.258 RESID 7 (F): CB 41.688 41.688 39.904 1.784 RESID 7 (F): H 9.609 9.609 9.483 0.126 RESID 8 (F): N 120.006 120.006 121.332 -1.326 RESID 8 (F): HA 6.224 6.224 5.408 0.816 RESID 8 (F): C 171.212 171.212 174.252 -3.040 RESID 8 (F): CA 54.679 54.679 55.056 -0.377 RESID 8 (F): CB 43.521 43.521 42.207 1.314 RESID 8 (F): H 8.545 8.545 8.944 -0.399 RESID 9 (G): N 109.650 109.650 110.589 -0.939 RESID 9 (G): C 172.512 172.512 172.786 -0.274 RESID 9 (G): CA 44.318 44.318 43.666 0.652 RESID 9 (G): H 7.701 7.701 7.846 -0.145 RESID 10 (S): N 115.953 115.953 115.674 0.279 RESID 10 (S): HA 5.001 5.001 4.716 0.285 RESID 10 (S): C 173.439 173.439 173.141 0.298 RESID 10 (S): CA 58.308 58.308 57.798 0.510 RESID 10 (S): CB 66.423 66.423 66.577 -0.154 RESID 10 (S): H 8.634 8.634 7.921 0.713 RESID 11 (D): N 104.000 104.000 120.677 -16.677 RESID 11 (D): HA 4.974 4.974 4.605 0.369 RESID 11 (D): C 179.108 179.108 177.038 2.070 RESID 11 (D): CA 55.549 55.549 55.157 0.392 RESID 11 (D): CB 40.100 40.100 41.067 -0.967 RESID 11 (D): H 11.201 11.201 8.630 2.571 RESID 12 (T): N 112.000 112.000 111.580 0.420 RESID 12 (T): HA 4.804 4.804 4.422 0.382 RESID 12 (T): C 175.080 175.080 175.115 -0.035 RESID 12 (T): CA 60.237 60.237 61.709 -1.472 RESID 12 (T): CB 68.567 68.567 69.729 -1.162 RESID 12 (T): H 9.311 9.311 8.057 1.254 RESID 13 (G): N 112.221 112.221 110.139 2.082 RESID 13 (G): C 176.690 176.690 175.675 1.015 RESID 13 (G): CA 46.300 46.300 45.915 0.385 RESID 13 (G): H 8.000 8.000 8.151 -0.151 RESID 14 (N): N 128.520 128.520 118.658 9.862 RESID 14 (N): HA 4.626 4.626 4.428 0.198 RESID 14 (N): C 178.888 178.888 176.722 2.166 RESID 14 (N): CA 57.064 57.064 55.220 1.844 RESID 14 (N): CB 36.834 36.834 38.430 -1.596 RESID 14 (N): H 11.112 11.112 8.580 2.532 RESID 15 (T): N 122.550 122.550 116.249 6.301 RESID 15 (T): HA 4.369 4.369 4.089 0.280 RESID 15 (T): C 176.786 176.786 175.491 1.295 RESID 15 (T): CA 67.325 67.325 65.472 1.853 RESID 15 (T): CB 67.961 67.961 68.097 -0.136 RESID 15 (T): H 11.327 11.327 7.735 3.592 RESID 16 (E): N 120.578 120.578 122.328 -1.750 RESID 16 (E): HA 2.287 2.287 2.561 -0.274 RESID 16 (E): C 176.642 176.642 177.837 -1.195 RESID 16 (E): CA 59.069 59.069 59.620 -0.551 RESID 16 (E): CB 28.377 28.377 29.088 -0.711 RESID 16 (E): H 6.590 6.590 7.893 -1.303 RESID 17 (N): N 118.000 118.000 118.119 -0.119 RESID 17 (N): HA 4.310 4.310 4.426 -0.116 RESID 17 (N): C 178.255 178.255 177.722 0.533 RESID 17 (N): CA 56.301 56.301 55.827 0.474 RESID 17 (N): CB 37.638 37.638 37.894 -0.256 RESID 17 (N): H 7.705 7.705 7.596 0.109 RESID 18 (I): N 119.430 119.430 119.831 -0.401 RESID 18 (I): HA 3.652 3.652 3.777 -0.126 RESID 18 (I): C 177.564 177.564 177.746 -0.182 RESID 18 (I): CA 62.500 62.500 63.026 -0.526 RESID 18 (I): CB 34.551 34.551 36.449 -1.898 RESID 18 (I): H 8.141 8.141 7.276 0.865 RESID 19 (A): N 123.208 123.208 122.652 0.556 RESID 19 (A): HA 3.669 3.669 3.849 -0.180 RESID 19 (A): C 178.888 178.888 179.587 -0.699 RESID 19 (A): CA 55.655 55.655 55.502 0.153 RESID 19 (A): CB 18.815 18.815 18.021 0.794 RESID 19 (A): H 8.304 8.304 8.412 -0.108 RESID 20 (K): N 116.460 116.460 118.813 -2.353 RESID 20 (K): HA 3.816 3.816 3.974 -0.158 RESID 20 (K): C 179.666 179.666 179.097 0.569 RESID 20 (K): CA 59.822 59.822 59.389 0.433 RESID 20 (K): CB 32.098 32.098 32.331 -0.233 RESID 20 (K): H 7.722 7.722 8.074 -0.352 RESID 21 (M): N 123.880 123.880 119.338 4.542 RESID 21 (M): HA 3.946 3.946 3.972 -0.026 RESID 21 (M): C 179.435 179.435 178.556 0.879 RESID 21 (M): CA 59.662 59.662 59.469 0.192 RESID 21 (M): CB 34.262 34.262 32.491 1.771 RESID 21 (M): H 8.336 8.336 8.129 0.207 RESID 22 (I): N 122.065 122.065 119.912 2.153 RESID 22 (I): HA 3.245 3.245 3.533 -0.288 RESID 22 (I): C 177.592 177.592 177.946 -0.354 RESID 22 (I): CA 65.724 65.724 65.706 0.018 RESID 22 (I): CB 37.677 37.677 37.480 0.196 RESID 22 (I): H 8.500 8.500 8.077 0.423 RESID 23 (Q): N 119.264 119.264 119.532 -0.268 RESID 23 (Q): HA 3.444 3.444 3.856 -0.412 RESID 23 (Q): C 177.017 177.017 178.414 -1.397 RESID 23 (Q): CA 59.691 59.691 59.317 0.374 RESID 23 (Q): CB 27.848 27.848 28.660 -0.812 RESID 23 (Q): H 7.985 7.985 8.283 -0.298 RESID 24 (K): N 118.970 118.970 118.533 0.437 RESID 24 (K): HA 3.920 3.920 4.017 -0.097 RESID 24 (K): C 178.427 178.427 179.496 -1.069 RESID 24 (K): CA 59.160 59.160 58.741 0.419 RESID 24 (K): CB 32.364 32.364 32.017 0.347 RESID 24 (K): H 7.942 7.942 8.207 -0.265 RESID 25 (Q): N 118.400 118.400 118.436 -0.036 RESID 25 (Q): HA 4.003 4.003 4.088 -0.085 RESID 25 (Q): C 178.226 178.226 178.236 -0.010 RESID 25 (Q): CA 58.083 58.083 58.132 -0.049 RESID 25 (Q): CB 28.910 28.910 28.985 -0.075 RESID 25 (Q): H 7.636 7.636 7.623 0.013 RESID 26 (L): N 119.080 119.080 116.487 2.593 RESID 26 (L): HA 4.019 4.019 4.103 -0.084 RESID 26 (L): C 177.247 177.247 177.333 -0.086 RESID 26 (L): CA 57.069 57.069 56.137 0.932 RESID 26 (L): CB 43.149 43.149 42.676 0.473 RESID 26 (L): H 8.098 8.098 7.924 0.174 RESID 27 (G): N 107.750 107.750 104.679 3.071 RESID 27 (G): C 175.231 175.231 174.880 0.351 RESID 27 (G): CA 44.060 44.060 44.498 -0.438 RESID 27 (G): H 8.050 8.050 7.896 0.154 RESID 28 (K): N 125.187 125.187 121.553 3.634 RESID 28 (K): HA 4.223 4.223 4.243 -0.020 RESID 28 (K): C 176.372 176.372 176.387 -0.015 RESID 28 (K): CA 58.929 58.929 58.092 0.837 RESID 28 (K): CB 32.098 32.098 32.416 -0.318 RESID 28 (K): H 8.786 8.786 8.523 0.263 RESID 29 (D): N 115.960 115.960 116.668 -0.708 RESID 29 (D): HA 4.575 4.575 4.607 -0.032 RESID 29 (D): C 176.437 176.437 177.656 -1.219 RESID 29 (D): CA 55.210 55.210 55.444 -0.234 RESID 29 (D): CB 39.802 39.802 40.724 -0.922 RESID 29 (D): H 8.919 8.919 8.215 0.704 RESID 30 (V): N 120.609 120.609 118.843 1.766 RESID 30 (V): HA 4.056 4.056 4.121 -0.065 RESID 30 (V): C 174.656 174.656 175.051 -0.395 RESID 30 (V): CA 63.720 63.720 62.897 0.824 RESID 30 (V): CB 32.838 32.838 32.957 -0.119 RESID 30 (V): H 7.573 7.573 7.710 -0.137 RESID 31 (A): N 123.100 123.100 120.407 2.693 RESID 31 (A): HA 5.531 5.531 5.231 0.300 RESID 31 (A): C 175.174 175.174 174.684 0.490 RESID 31 (A): CA 50.162 50.162 50.440 -0.278 RESID 31 (A): CB 23.331 23.331 22.780 0.551 RESID 31 (A): H 7.951 7.951 8.169 -0.218 RESID 32 (D): N 121.576 121.576 119.824 1.752 RESID 32 (D): HA 4.869 4.869 4.965 -0.096 RESID 32 (D): C 174.771 174.771 174.526 0.245 RESID 32 (D): CA 52.412 52.412 52.192 0.220 RESID 32 (D): CB 43.787 43.787 44.902 -1.115 RESID 32 (D): H 8.175 8.175 8.517 -0.342 RESID 33 (V): N 120.428 120.428 123.740 -3.312 RESID 33 (V): HA 4.657 4.657 4.901 -0.244 RESID 33 (V): C 174.252 174.252 175.346 -1.094 RESID 33 (V): CA 61.303 61.303 62.167 -0.864 RESID 33 (V): CB 33.876 33.876 32.719 1.157 RESID 33 (V): H 8.397 8.397 8.379 0.018 RESID 34 (H): N 125.285 125.285 125.688 -0.403 RESID 34 (H): HA 4.553 4.553 4.828 -0.275 RESID 34 (H): C 171.920 171.920 172.560 -0.640 RESID 34 (H): CA 53.571 53.571 55.108 -1.537 RESID 34 (H): CB 33.420 33.420 34.293 -0.873 RESID 34 (H): H 8.945 8.945 9.277 -0.332 RESID 35 (D): N 124.120 124.120 119.589 4.531 RESID 35 (D): HA 3.297 3.297 4.988 -1.691 RESID 35 (D): C 179.780 179.780 176.311 3.469 RESID 35 (D): CA 51.756 51.756 52.562 -0.806 RESID 35 (D): CB 41.396 41.396 42.963 -1.567 RESID 35 (D): H 8.589 8.589 8.852 -0.263 RESID 36 (I): N 106.681 106.681 127.565 -20.884 RESID 36 (I): HA 3.554 3.554 3.333 0.221 RESID 36 (I): C 175.404 175.404 176.727 -1.323 RESID 36 (I): CA 59.350 59.350 62.753 -3.403 RESID 36 (I): CB 39.271 39.271 37.096 2.175 RESID 36 (I): H 9.705 9.705 8.749 0.956 RESID 37 (A): N 123.095 123.095 122.325 0.770 RESID 37 (A): HA 4.089 4.089 4.048 0.041 RESID 37 (A): C 178.140 178.140 178.150 -0.010 RESID 37 (A): CA 53.616 53.616 54.589 -0.973 RESID 37 (A): CB 19.346 19.346 18.736 0.610 RESID 37 (A): H 8.261 8.261 8.156 0.105 RESID 38 (K): N 115.312 115.312 115.421 -0.109 RESID 38 (K): HA 4.611 4.611 4.449 0.162 RESID 38 (K): C 176.498 176.498 176.661 -0.163 RESID 38 (K): CA 54.147 54.147 55.977 -1.830 RESID 38 (K): CB 33.426 33.426 33.273 0.153 RESID 38 (K): H 7.437 7.437 7.693 -0.256 RESID 39 (S): N 115.623 115.623 116.734 -1.111 RESID 39 (S): HA 5.019 5.019 4.534 0.485 RESID 39 (S): C 171.402 171.402 174.083 -2.681 RESID 39 (S): CA 58.929 58.929 59.277 -0.348 RESID 39 (S): CB 65.538 65.538 64.477 1.061 RESID 39 (S): H 7.051 7.051 7.429 -0.378 RESID 40 (S): N 118.860 118.860 115.821 3.039 RESID 40 (S): HA 5.025 5.025 4.883 0.142 RESID 40 (S): C 174.741 174.741 174.805 -0.064 RESID 40 (S): CA 56.003 56.003 57.013 -1.010 RESID 40 (S): CB 67.416 67.416 66.208 1.208 RESID 40 (S): H 9.377 9.377 8.477 0.900 RESID 41 (K): N 122.504 122.504 123.003 -0.499 RESID 41 (K): HA 3.738 3.738 4.033 -0.295 RESID 41 (K): C 177.391 177.391 178.202 -0.811 RESID 41 (K): CA 60.973 60.973 60.020 0.953 RESID 41 (K): CB 33.307 33.307 32.306 1.002 RESID 41 (K): H 9.098 9.098 8.861 0.237 RESID 42 (E): N 115.836 115.836 115.711 0.125 RESID 42 (E): HA 4.128 4.128 4.129 -0.001 RESID 42 (E): C 178.773 178.773 178.291 0.482 RESID 42 (E): CA 59.992 59.992 58.328 1.664 RESID 42 (E): CB 28.644 28.644 29.244 -0.600 RESID 42 (E): H 8.839 8.839 8.672 0.167 RESID 43 (D): N 119.589 119.589 120.682 -1.093 RESID 43 (D): HA 4.486 4.486 4.530 -0.044 RESID 43 (D): C 177.564 177.564 177.853 -0.289 RESID 43 (D): CA 57.601 57.601 56.469 1.132 RESID 43 (D): CB 40.806 40.806 40.986 -0.180 RESID 43 (D): H 7.794 7.794 7.639 0.155 RESID 44 (L): N 118.745 118.745 119.317 -0.572 RESID 44 (L): HA 3.971 3.971 4.404 -0.433 RESID 44 (L): C 178.600 178.600 179.059 -0.459 RESID 44 (L): CA 59.882 59.882 58.343 1.539 RESID 44 (L): CB 42.724 42.724 42.340 0.384 RESID 44 (L): H 6.854 6.854 7.661 -0.807 RESID 45 (E): N 114.280 114.280 118.902 -4.622 RESID 45 (E): HA 3.627 3.627 4.036 -0.409 RESID 45 (E): C 176.988 176.988 178.361 -1.373 RESID 45 (E): CA 58.676 58.676 58.789 -0.113 RESID 45 (E): CB 30.238 30.238 29.178 1.060 RESID 45 (E): H 7.571 7.571 7.672 -0.101 RESID 46 (A): N 118.860 118.860 121.620 -2.760 RESID 46 (A): HA 4.038 4.038 4.095 -0.057 RESID 46 (A): C 176.901 176.901 177.969 -1.068 RESID 46 (A): CA 53.319 53.319 53.335 -0.016 RESID 46 (A): CB 19.081 19.081 18.801 0.280 RESID 46 (A): H 7.026 7.026 7.513 -0.487 RESID 47 (Y): N 115.674 115.674 116.657 -0.983 RESID 47 (Y): HA 4.731 4.731 4.514 0.217 RESID 47 (Y): C 175.807 175.807 175.894 -0.087 RESID 47 (Y): CA 57.607 57.607 59.377 -1.770 RESID 47 (Y): CB 41.662 41.662 39.720 1.942 RESID 47 (Y): H 7.277 7.277 7.508 -0.231 RESID 48 (D): N 121.598 121.598 121.081 0.517 RESID 48 (D): HA 4.908 4.908 4.916 -0.008 RESID 48 (D): C 175.030 175.030 175.385 -0.355 RESID 48 (D): CA 55.208 55.208 54.959 0.249 RESID 48 (D): CB 41.646 41.646 42.659 -1.013 RESID 48 (D): H 9.546 9.546 8.635 0.911 RESID 49 (I): N 119.608 119.608 120.448 -0.840 RESID 49 (I): HA 5.294 5.294 5.060 0.234 RESID 49 (I): C 175.059 175.059 174.458 0.601 RESID 49 (I): CA 60.530 60.530 60.330 0.200 RESID 49 (I): CB 40.068 40.068 39.915 0.153 RESID 49 (I): H 7.331 7.331 7.774 -0.443 RESID 50 (L): N 127.901 127.901 127.679 0.222 RESID 50 (L): HA 5.660 5.660 5.206 0.454 RESID 50 (L): C 174.598 174.598 175.228 -0.630 RESID 50 (L): CA 52.819 52.819 53.434 -0.615 RESID 50 (L): CB 48.037 48.037 43.229 4.808 RESID 50 (L): H 9.095 9.095 9.095 -0.000 RESID 51 (L): N 123.440 123.440 126.098 -2.658 RESID 51 (L): HA 6.032 6.032 5.416 0.616 RESID 51 (L): C 175.894 175.894 175.444 0.450 RESID 51 (L): CA 53.311 53.311 54.126 -0.815 RESID 51 (L): CB 44.318 44.318 44.681 -0.363 RESID 51 (L): H 9.275 9.275 9.486 -0.211 RESID 52 (L): N 123.320 123.320 125.334 -2.014 RESID 52 (L): HA 5.656 5.656 5.475 0.181 RESID 52 (L): C 173.763 173.763 176.004 -2.241 RESID 52 (L): CA 52.877 52.877 53.384 -0.507 RESID 52 (L): CB 41.486 41.486 43.754 -2.268 RESID 52 (L): H 9.024 9.024 9.110 -0.086 RESID 53 (G): N 110.739 110.739 112.128 -1.389 RESID 53 (G): C 174.530 174.530 171.583 2.947 RESID 53 (G): CA 42.989 42.989 43.264 -0.276 RESID 53 (G): H 9.283 9.283 9.199 0.084 RESID 54 (I): N 126.032 126.032 124.623 1.409 RESID 54 (I): HA 5.206 5.206 4.102 1.104 RESID 54 (I): CA 56.007 56.007 56.846 -0.840 RESID 54 (I): CB 42.990 42.990 41.955 1.035 RESID 54 (I): H 9.136 9.136 8.583 0.553 RESID 55 (P): HA 5.317 5.317 5.024 0.293 RESID 55 (P): C 174.771 174.771 176.528 -1.757 RESID 55 (P): CA 61.748 61.748 61.735 0.013 RESID 55 (P): CB 33.014 33.014 33.073 -0.059 RESID 56 (T): N 113.710 113.710 116.960 -3.250 RESID 56 (T): HA 4.582 4.582 4.854 -0.272 RESID 56 (T): C 171.719 171.719 174.007 -2.288 RESID 56 (T): CA 62.383 62.383 62.459 -0.076 RESID 56 (T): CB 69.692 69.692 70.290 -0.598 RESID 56 (T): H 6.599 6.599 7.625 -1.026 RESID 57 (W): N 130.050 130.050 124.973 5.077 RESID 57 (W): HA 2.626 2.626 4.538 -1.912 RESID 57 (W): C 172.611 172.611 175.379 -2.768 RESID 57 (W): CA 56.275 56.275 57.266 -0.991 RESID 57 (W): CB 34.754 34.754 32.228 2.526 RESID 57 (W): H 8.865 8.865 8.939 -0.074 RESID 58 (Y): N 112.793 112.793 116.354 -3.561 RESID 58 (Y): HA 4.216 4.216 3.899 0.317 RESID 58 (Y): C 173.619 173.619 174.910 -1.291 RESID 58 (Y): CA 59.200 59.200 60.676 -1.476 RESID 58 (Y): CB 36.200 36.200 36.914 -0.714 RESID 58 (Y): H 5.730 5.730 8.324 -2.594 RESID 59 (Y): N 112.220 112.220 119.683 -7.463 RESID 59 (Y): HA 3.395 3.395 4.130 -0.735 RESID 59 (Y): C 175.865 175.865 174.950 0.915 RESID 59 (Y): CA 59.460 59.460 57.286 2.174 RESID 59 (Y): CB 33.610 33.610 38.712 -5.102 RESID 59 (Y): H 7.661 7.661 8.004 -0.343 RESID 60 (G): N 104.550 104.550 110.698 -6.148 RESID 60 (G): C 174.483 174.483 174.582 -0.099 RESID 60 (G): CA 46.178 46.178 45.724 0.454 RESID 60 (G): H 8.142 8.142 8.336 -0.194 RESID 61 (E): N 120.991 120.991 120.265 0.726 RESID 61 (E): HA 4.438 4.438 4.742 -0.304 RESID 61 (E): C 175.548 175.548 175.535 0.013 RESID 61 (E): CA 55.476 55.476 54.565 0.911 RESID 61 (E): CB 30.500 30.500 32.189 -1.689 RESID 61 (E): H 8.307 8.307 8.143 0.164 RESID 62 (A): N 122.750 122.750 124.372 -1.622 RESID 62 (A): HA 4.206 4.206 4.491 -0.285 RESID 62 (A): C 176.671 176.671 177.187 -0.516 RESID 62 (A): CA 51.810 51.810 51.792 0.018 RESID 62 (A): CB 21.206 21.206 20.084 1.123 RESID 62 (A): H 8.722 8.722 8.614 0.108 RESID 63 (Q): N 120.579 120.579 119.198 1.381 RESID 63 (Q): HA 3.886 3.886 3.942 -0.056 RESID 63 (Q): C 176.757 176.757 177.337 -0.580 RESID 63 (Q): CA 57.609 57.609 56.166 1.443 RESID 63 (Q): H 6.302 6.302 8.579 -2.277 RESID 64 (C): N 125.487 125.487 123.821 1.666 RESID 64 (C): HA 4.111 4.111 4.026 0.085 RESID 64 (C): C 174.972 174.972 176.515 -1.543 RESID 64 (C): CA 61.489 61.489 62.187 -0.698 RESID 64 (C): CB 27.582 27.582 27.748 -0.166 RESID 64 (C): H 9.091 9.091 8.829 0.262 RESID 65 (D): N 120.298 120.298 118.861 1.437 RESID 65 (D): HA 4.399 4.399 4.392 0.007 RESID 65 (D): C 179.000 179.000 178.210 0.790 RESID 65 (D): CA 58.132 58.132 57.874 0.258 RESID 65 (D): CB 41.223 41.223 40.507 0.716 RESID 65 (D): H 7.093 7.093 8.432 -1.339 RESID 66 (W): N 122.608 122.608 120.769 1.839 RESID 66 (W): HA 4.216 4.216 4.143 0.073 RESID 66 (W): C 176.930 176.930 177.514 -0.584 RESID 66 (W): CA 60.523 60.523 58.937 1.586 RESID 66 (W): CB 29.961 29.961 29.593 0.367 RESID 66 (W): H 7.394 7.394 7.840 -0.446 RESID 67 (D): N 118.860 118.860 118.720 0.140 RESID 67 (D): HA 3.525 3.525 3.700 -0.175 RESID 67 (D): C 179.579 179.579 177.686 1.893 RESID 67 (D): CA 57.341 57.341 56.826 0.515 RESID 67 (D): CB 42.400 42.400 40.645 1.755 RESID 67 (D): H 8.087 8.087 7.943 0.144 RESID 68 (D): N 116.220 116.220 118.226 -2.006 RESID 68 (D): HA 4.356 4.356 4.455 -0.099 RESID 68 (D): C 176.873 176.873 176.966 -0.093 RESID 68 (D): CA 56.255 56.255 56.132 0.123 RESID 68 (D): CB 40.807 40.807 41.051 -0.244 RESID 68 (D): H 8.056 8.056 8.165 -0.109 RESID 69 (F): N 120.493 120.493 117.559 2.934 RESID 69 (F): HA 4.363 4.363 4.373 -0.010 RESID 69 (F): C 177.103 177.103 176.093 1.010 RESID 69 (F): CA 58.929 58.929 59.138 -0.209 RESID 69 (F): CB 41.530 41.530 40.158 1.372 RESID 69 (F): H 7.659 7.659 7.359 0.300 RESID 70 (F): N 122.293 122.293 120.138 2.155 RESID 70 (F): HA 5.018 5.018 4.279 0.739 RESID 70 (F): C 174.396 174.396 174.625 -0.229 RESID 70 (F): CA 59.123 59.123 61.458 -2.334 RESID 70 (F): CB 34.755 34.755 35.425 -0.670 RESID 70 (F): H 8.197 8.197 8.193 0.004 RESID 71 (P): HA 4.398 4.398 4.493 -0.095 RESID 71 (P): C 179.118 179.118 177.451 1.667 RESID 71 (P): CA 66.367 66.367 64.929 1.438 RESID 71 (P): CB 30.930 30.930 31.171 -0.241 RESID 72 (T): N 114.461 114.461 113.110 1.351 RESID 72 (T): HA 3.816 3.816 4.084 -0.268 RESID 72 (T): C 176.498 176.498 176.135 0.363 RESID 72 (T): CA 65.803 65.803 64.187 1.616 RESID 72 (T): CB 67.203 67.203 68.632 -1.429 RESID 72 (T): H 7.534 7.534 7.549 -0.015 RESID 73 (L): N 124.812 124.812 123.515 1.297 RESID 73 (L): HA 4.090 4.090 4.115 -0.025 RESID 73 (L): C 177.996 177.996 178.156 -0.160 RESID 73 (L): CA 58.151 58.151 58.037 0.114 RESID 73 (L): CB 43.786 43.786 42.293 1.493 RESID 73 (L): H 8.123 8.123 8.062 0.061 RESID 74 (E): N 111.877 111.877 116.735 -4.858 RESID 74 (E): HA 3.825 3.825 4.158 -0.333 RESID 74 (E): C 176.930 176.930 177.910 -0.980 RESID 74 (E): CA 57.675 57.675 58.600 -0.925 RESID 74 (E): CB 30.021 30.021 28.953 1.068 RESID 74 (E): H 7.933 7.933 8.400 -0.467 RESID 75 (E): N 116.571 116.571 118.261 -1.690 RESID 75 (E): HA 4.347 4.347 4.339 0.008 RESID 75 (E): C 177.045 177.045 176.059 0.986 RESID 75 (E): CA 56.026 56.026 55.633 0.393 RESID 75 (E): CB 30.509 30.509 30.519 -0.010 RESID 75 (E): H 7.659 7.659 7.964 -0.305 RESID 76 (I): N 123.080 123.080 120.302 2.778 RESID 76 (I): HA 3.777 3.777 3.954 -0.177 RESID 76 (I): C 174.656 174.656 175.032 -0.376 RESID 76 (I): CA 62.074 62.074 61.695 0.379 RESID 76 (I): CB 39.005 39.005 38.693 0.312 RESID 76 (I): H 7.468 7.468 7.225 0.243 RESID 77 (D): N 126.540 126.540 125.345 1.195 RESID 77 (D): HA 4.813 4.813 4.409 0.404 RESID 77 (D): C 176.614 176.614 174.922 1.692 RESID 77 (D): CA 53.141 53.141 54.027 -0.886 RESID 77 (D): CB 40.865 40.865 41.361 -0.495 RESID 77 (D): H 8.605 8.605 8.506 0.099 RESID 78 (F): N 124.583 124.583 123.593 0.990 RESID 78 (F): HA 4.160 4.160 4.676 -0.516 RESID 78 (F): C 175.347 175.347 175.431 -0.084 RESID 78 (F): CA 59.142 59.142 56.382 2.760 RESID 78 (F): CB 40.168 40.168 39.673 0.495 RESID 78 (F): H 8.053 8.053 7.690 0.363 RESID 79 (N): N 121.321 121.321 120.696 0.625 RESID 79 (N): HA 4.517 4.517 4.562 -0.045 RESID 79 (N): C 176.815 176.815 176.518 0.297 RESID 79 (N): CA 56.452 56.452 55.101 1.351 RESID 79 (N): CB 38.739 38.739 38.033 0.706 RESID 79 (N): H 8.695 8.695 8.496 0.199 RESID 80 (G): N 114.150 114.150 112.836 1.314 RESID 80 (G): C 174.195 174.195 174.680 -0.485 RESID 80 (G): CA 45.646 45.646 45.422 0.224 RESID 80 (G): H 8.646 8.646 8.749 -0.103 RESID 81 (K): N 119.318 119.318 121.410 -2.092 RESID 81 (K): HA 5.037 5.037 4.322 0.715 RESID 81 (K): C 176.268 176.268 175.919 0.349 RESID 81 (K): CA 55.996 55.996 56.639 -0.643 RESID 81 (K): CB 33.955 33.955 33.862 0.093 RESID 81 (K): H 8.295 8.295 7.875 0.420 RESID 82 (L): N 127.000 127.000 122.408 4.592 RESID 82 (L): HA 5.230 5.230 5.017 0.213 RESID 82 (L): C 175.347 175.347 176.094 -0.747 RESID 82 (L): CA 53.804 53.804 54.351 -0.547 RESID 82 (L): CB 44.151 44.151 43.268 0.883 RESID 82 (L): H 8.407 8.407 8.774 -0.367 RESID 83 (V): N 121.665 121.665 121.528 0.137 RESID 83 (V): HA 5.840 5.840 5.344 0.496 RESID 83 (V): C 173.417 173.417 174.099 -0.682 RESID 83 (V): CA 59.202 59.202 60.174 -0.972 RESID 83 (V): CB 36.348 36.348 35.897 0.451 RESID 83 (V): H 8.960 8.960 9.071 -0.111 RESID 84 (A): N 128.017 128.017 127.284 0.733 RESID 84 (A): HA 5.333 5.333 5.545 -0.212 RESID 84 (A): C 175.231 175.231 175.665 -0.434 RESID 84 (A): CA 50.428 50.428 50.143 0.285 RESID 84 (A): CB 24.128 24.128 23.118 1.010 RESID 84 (A): H 9.021 9.021 9.053 -0.032 RESID 85 (L): N 124.220 124.220 121.899 2.321 RESID 85 (L): HA 5.612 5.612 5.605 0.007 RESID 85 (L): C 174.454 174.454 176.033 -1.579 RESID 85 (L): CA 52.973 52.973 53.152 -0.179 RESID 85 (L): CB 45.912 45.912 44.526 1.387 RESID 85 (L): H 11.134 11.134 9.011 2.123 RESID 86 (F): N 114.461 114.461 117.323 -2.862 RESID 86 (F): HA 5.222 5.222 5.326 -0.104 RESID 86 (F): C 173.619 173.619 173.926 -0.307 RESID 86 (F): CA 54.678 54.678 54.948 -0.270 RESID 86 (F): CB 42.980 42.980 42.022 0.958 RESID 86 (F): H 8.829 8.829 8.666 0.163 RESID 87 (G): N 104.437 104.437 106.561 -2.124 RESID 87 (G): C 170.423 170.423 172.136 -1.713 RESID 87 (G): CA 45.930 45.930 45.244 0.686 RESID 87 (G): H 8.496 8.496 8.620 -0.124 RESID 88 (C): N 114.166 114.166 119.774 -5.608 RESID 88 (C): HA 6.003 6.003 5.511 0.492 RESID 88 (C): C 174.425 174.425 174.873 -0.448 RESID 88 (C): CA 56.538 56.538 57.985 -1.447 RESID 88 (C): CB 31.301 31.301 30.181 1.120 RESID 88 (C): H 5.354 5.354 8.667 -3.313 RESID 89 (G): N 109.463 109.463 110.125 -0.662 RESID 89 (G): C 173.187 173.187 171.534 1.653 RESID 89 (G): CA 46.443 46.443 43.873 2.570 RESID 89 (G): H 8.404 8.404 8.662 -0.258 RESID 90 (D): N 123.090 123.090 118.079 5.011 RESID 90 (D): HA 5.799 5.799 5.086 0.713 RESID 90 (D): C 176.095 176.095 175.790 0.305 RESID 90 (D): CA 52.553 52.553 53.261 -0.708 RESID 90 (D): CB 43.255 43.255 43.456 -0.201 RESID 90 (D): H 8.698 8.698 8.465 0.233 RESID 91 (Q): N 123.780 123.780 122.765 1.015 RESID 91 (Q): HA 3.696 3.696 4.216 -0.520 RESID 91 (Q): C 173.639 173.639 176.363 -2.724 RESID 91 (Q): CA 57.060 57.060 56.048 1.012 RESID 91 (Q): CB 29.441 29.441 29.438 0.003 RESID 91 (Q): H 9.675 9.675 8.412 1.264 RESID 92 (E): N 118.631 118.631 120.234 -1.603 RESID 92 (E): HA 4.591 4.591 4.005 0.586 RESID 92 (E): C 177.247 177.247 177.117 0.130 RESID 92 (E): CA 57.336 57.336 58.933 -1.597 RESID 92 (E): CB 30.770 30.770 29.877 0.893 RESID 92 (E): H 8.396 8.396 8.217 0.179 RESID 93 (D): N 120.889 120.889 117.949 2.940 RESID 93 (D): HA 4.282 4.282 4.556 -0.274 RESID 93 (D): C 175.986 175.986 177.860 -1.874 RESID 93 (D): CA 55.425 55.425 54.897 0.528 RESID 93 (D): CB 40.250 40.250 42.027 -1.777 RESID 93 (D): H 7.779 7.779 8.380 -0.601 RESID 94 (Y): N 117.028 117.028 121.414 -4.386 RESID 94 (Y): HA 4.685 4.685 4.800 -0.115 RESID 94 (Y): C 175.519 175.519 176.081 -0.562 RESID 94 (Y): CA 56.379 56.379 56.894 -0.515 RESID 94 (Y): CB 36.842 36.842 36.260 0.583 RESID 94 (Y): H 6.693 6.693 8.478 -1.785 RESID 95 (A): N 121.950 121.950 122.993 -1.043 RESID 95 (A): HA 4.156 4.156 4.223 -0.067 RESID 95 (A): C 179.723 179.723 178.451 1.272 RESID 95 (A): CA 55.923 55.923 54.967 0.957 RESID 95 (A): CB 20.555 20.555 19.052 1.503 RESID 95 (A): H 6.962 6.962 7.738 -0.776 RESID 96 (E): N 115.884 115.884 116.111 -0.227 RESID 96 (E): HA 4.306 4.306 4.502 -0.196 RESID 96 (E): C 174.684 174.684 176.651 -1.967 RESID 96 (E): CA 56.985 56.985 57.020 -0.035 RESID 96 (E): CB 29.176 29.176 29.725 -0.549 RESID 96 (E): H 9.327 9.327 8.746 0.581 RESID 97 (Y): N 121.836 121.836 116.878 4.958 RESID 97 (Y): HA 5.409 5.409 4.800 0.609 RESID 97 (Y): C 179.953 179.953 174.861 5.092 RESID 97 (Y): CA 56.442 56.442 56.629 -0.187 RESID 97 (Y): CB 41.292 41.292 39.162 2.130 RESID 97 (Y): H 8.175 8.175 8.151 0.024 RESID 98 (F): N 124.580 124.580 123.915 0.665 RESID 98 (F): HA 5.137 5.137 4.623 0.514 RESID 98 (F): C 174.742 174.742 175.900 -1.158 RESID 98 (F): CA 58.663 58.663 59.549 -0.886 RESID 98 (F): CB 38.655 38.655 39.670 -1.015 RESID 98 (F): H 7.889 7.889 7.866 0.023 RESID 99 (C): N 120.329 120.329 123.300 -2.971 RESID 99 (C): HA 3.652 3.652 3.669 -0.017 RESID 99 (C): C 175.087 175.087 175.018 0.069 RESID 99 (C): CA 62.876 62.876 60.277 2.599 RESID 99 (C): CB 24.000 24.000 25.413 -1.413 RESID 99 (C): H 8.617 8.617 8.575 0.042 RESID 100 (D): N 116.705 116.705 120.940 -4.235 RESID 100 (D): HA 3.945 3.945 4.354 -0.409 RESID 100 (D): C 178.888 178.888 177.322 1.566 RESID 100 (D): CA 58.128 58.128 57.019 1.109 RESID 100 (D): CB 41.950 41.950 41.069 0.881 RESID 100 (D): H 7.104 7.104 7.725 -0.621 RESID 101 (A): N 118.631 118.631 122.048 -3.417 RESID 101 (A): HA 4.151 4.151 4.200 -0.049 RESID 101 (A): C 178.600 178.600 179.212 -0.612 RESID 101 (A): CA 54.397 54.397 54.847 -0.450 RESID 101 (A): CB 18.810 18.810 18.595 0.215 RESID 101 (A): H 8.716 8.716 7.611 1.105 RESID 102 (L): N 115.083 115.083 119.887 -4.804 RESID 102 (L): HA 3.614 3.614 3.989 -0.375 RESID 102 (L): C 179.573 179.573 179.147 0.426 RESID 102 (L): CA 57.844 57.844 58.175 -0.331 RESID 102 (L): CB 42.714 42.714 41.455 1.259 RESID 102 (L): H 7.171 7.171 7.579 -0.408 RESID 103 (G): N 104.501 104.501 105.955 -1.454 RESID 103 (G): C 175.145 175.145 175.745 -0.600 RESID 103 (G): CA 46.708 46.708 47.621 -0.913 RESID 103 (G): H 7.365 7.365 7.856 -0.491 RESID 104 (T): N 118.860 118.860 119.106 -0.246 RESID 104 (T): HA 3.737 3.737 3.934 -0.197 RESID 104 (T): C 176.354 176.354 176.335 0.019 RESID 104 (T): CA 65.799 65.799 67.188 -1.389 RESID 104 (T): CB 67.961 67.961 68.532 -0.571 RESID 104 (T): H 7.343 7.343 7.917 -0.574 RESID 105 (I): N 118.663 118.663 121.365 -2.702 RESID 105 (I): HA 3.504 3.504 3.413 0.091 RESID 105 (I): C 177.391 177.391 177.251 0.140 RESID 105 (I): CA 65.550 65.550 64.700 0.850 RESID 105 (I): CB 37.750 37.750 37.454 0.296 RESID 105 (I): H 7.589 7.589 8.020 -0.431 RESID 106 (R): N 126.041 126.041 120.623 5.418 RESID 106 (R): HA 3.580 3.580 3.804 -0.224 RESID 106 (R): C 176.614 176.614 178.051 -1.437 RESID 106 (R): CA 60.267 60.267 60.204 0.063 RESID 106 (R): CB 27.316 27.316 29.979 -2.663 RESID 106 (R): H 7.307 7.307 8.437 -1.130 RESID 107 (D): N 117.480 117.480 117.599 -0.119 RESID 107 (D): HA 4.348 4.348 4.421 -0.073 RESID 107 (D): C 177.189 177.189 177.301 -0.112 RESID 107 (D): CA 56.500 56.500 56.837 -0.336 RESID 107 (D): CB 39.674 39.674 40.711 -1.037 RESID 107 (D): H 8.202 8.202 7.996 0.206 RESID 108 (I): N 117.715 117.715 117.526 0.189 RESID 108 (I): HA 3.856 3.856 3.997 -0.141 RESID 108 (I): C 178.427 178.427 177.756 0.671 RESID 108 (I): CA 63.977 63.977 63.667 0.310 RESID 108 (I): CB 39.451 39.451 39.145 0.306 RESID 108 (I): H 7.107 7.107 7.435 -0.328 RESID 109 (I): N 111.534 111.534 118.214 -6.680 RESID 109 (I): HA 3.735 3.735 3.742 -0.007 RESID 109 (I): C 177.305 177.305 177.386 -0.081 RESID 109 (I): CA 64.605 64.605 65.000 -0.395 RESID 109 (I): CB 37.411 37.411 37.518 -0.107 RESID 109 (I): H 7.501 7.501 8.290 -0.789 RESID 110 (E): N 127.123 127.123 122.457 4.666 RESID 110 (E): HA 4.298 4.298 4.252 0.046 RESID 110 (E): C 177.391 177.391 177.200 0.191 RESID 110 (E): CA 62.331 62.331 60.392 1.939 RESID 110 (E): CB 27.848 27.848 28.502 -0.654 RESID 110 (E): H 8.867 8.867 8.451 0.416 RESID 111 (P): HA 4.616 4.616 4.387 0.229 RESID 111 (P): C 177.417 177.417 178.100 -0.683 RESID 111 (P): CA 65.235 65.235 64.721 0.515 RESID 111 (P): CB 31.035 31.035 31.442 -0.407 RESID 112 (R): N 114.612 114.612 117.906 -3.294 RESID 112 (R): HA 4.568 4.568 4.354 0.214 RESID 112 (R): C 175.792 175.792 176.434 -0.642 RESID 112 (R): CA 55.741 55.741 55.686 0.055 RESID 112 (R): CB 30.504 30.504 29.645 0.859 RESID 112 (R): H 6.542 6.542 7.594 -1.052 RESID 113 (G): N 106.474 106.474 105.505 0.969 RESID 113 (G): C 174.347 174.347 174.179 0.168 RESID 113 (G): CA 45.640 45.640 45.107 0.533 RESID 113 (G): H 7.845 7.845 7.953 -0.108 RESID 114 (A): N 122.280 122.280 123.907 -1.627 RESID 114 (A): HA 4.279 4.279 4.841 -0.562 RESID 114 (A): C 176.785 176.785 177.161 -0.376 RESID 114 (A): CA 53.391 53.391 52.343 1.048 RESID 114 (A): CB 19.612 19.612 19.610 0.002 RESID 114 (A): H 7.535 7.535 7.952 -0.417 RESID 115 (T): N 120.909 120.909 120.279 0.630 RESID 115 (T): HA 4.478 4.478 4.612 -0.134 RESID 115 (T): C 172.963 172.963 173.570 -0.607 RESID 115 (T): CA 62.825 62.825 62.843 -0.018 RESID 115 (T): CB 69.501 69.501 69.269 0.232 RESID 115 (T): H 7.902 7.902 8.822 -0.920 RESID 116 (I): N 129.162 129.162 128.749 0.413 RESID 116 (I): HA 5.297 5.297 5.047 0.250 RESID 116 (I): C 177.056 177.056 176.228 0.828 RESID 116 (I): CA 60.523 60.523 60.655 -0.132 RESID 116 (I): CB 38.300 38.300 39.294 -0.994 RESID 116 (I): H 8.784 8.784 8.544 0.240 RESID 117 (V): N 122.981 122.981 121.616 1.365 RESID 117 (V): HA 4.594 4.594 4.669 -0.075 RESID 117 (V): C 175.190 175.190 175.651 -0.461 RESID 117 (V): CA 58.929 58.929 60.019 -1.090 RESID 117 (V): CB 32.364 32.364 34.531 -2.167 RESID 117 (V): H 8.812 8.812 8.766 0.046 RESID 118 (G): N 108.558 108.558 108.129 0.429 RESID 118 (G): C 175.792 175.792 174.260 1.532 RESID 118 (G): CA 47.746 47.746 45.669 2.077 RESID 118 (G): H 9.297 9.297 8.876 0.421 RESID 119 (H): N 118.402 118.402 116.965 1.437 RESID 119 (H): HA 4.772 4.772 4.855 -0.083 RESID 119 (H): C 175.866 175.866 174.334 1.532 RESID 119 (H): CA 55.602 55.602 55.437 0.165 RESID 119 (H): CB 28.856 28.856 29.855 -0.999 RESID 119 (H): H 8.901 8.901 8.074 0.827 RESID 120 (W): N 124.300 124.300 124.738 -0.438 RESID 120 (W): HA 6.293 6.293 5.323 0.970 RESID 120 (W): C 173.113 173.113 174.204 -1.091 RESID 120 (W): CA 53.504 53.504 53.889 -0.385 RESID 120 (W): CB 35.286 35.286 32.896 2.390 RESID 120 (W): H 8.455 8.455 8.804 -0.349 RESID 121 (P): HA 4.597 4.597 4.588 0.009 RESID 121 (P): C 176.243 176.243 177.043 -0.800 RESID 121 (P): CA 63.450 63.450 62.562 0.888 RESID 121 (P): CB 32.097 32.097 32.624 -0.527 RESID 122 (T): N 110.568 110.568 111.830 -1.262 RESID 122 (T): HA 4.232 4.232 3.965 0.267 RESID 122 (T): C 176.424 176.424 175.707 0.717 RESID 122 (T): CA 62.079 62.079 63.049 -0.970 RESID 122 (T): CB 68.758 68.758 69.118 -0.360 RESID 122 (T): H 7.560 7.560 8.161 -0.601 RESID 123 (A): N 126.038 126.038 123.407 2.631 RESID 123 (A): HA 4.269 4.269 3.866 0.403 RESID 123 (A): C 178.862 178.862 177.474 1.388 RESID 123 (A): CA 53.882 53.882 52.596 1.286 RESID 123 (A): CB 18.284 18.284 17.067 1.217 RESID 123 (A): H 7.144 7.144 7.768 -0.624 RESID 124 (G): N 111.468 111.468 106.009 5.459 RESID 124 (G): C 173.775 173.775 173.871 -0.096 RESID 124 (G): CA 45.381 45.381 44.824 0.557 RESID 124 (G): H 9.058 9.058 7.564 1.494 RESID 125 (Y): N 119.088 119.088 122.301 -3.213 RESID 125 (Y): HA 4.942 4.942 4.251 0.691 RESID 125 (Y): C 175.581 175.581 176.133 -0.552 RESID 125 (Y): CA 56.762 56.762 59.736 -2.974 RESID 125 (Y): CB 40.550 40.550 39.025 1.525 RESID 125 (Y): H 8.008 8.008 8.337 -0.329 RESID 126 (H): N 121.799 121.799 127.057 -5.258 RESID 126 (H): HA 5.013 5.013 4.297 0.716 RESID 126 (H): C 171.969 171.969 174.068 -2.099 RESID 126 (H): CA 54.147 54.147 56.168 -2.021 RESID 126 (H): CB 28.387 28.387 30.517 -2.130 RESID 126 (H): H 9.512 9.512 8.668 0.844 RESID 127 (F): N 117.258 117.258 116.763 0.495 RESID 127 (F): HA 4.923 4.923 4.323 0.600 RESID 127 (F): C 172.722 172.722 176.417 -3.695 RESID 127 (F): CA 55.300 55.300 56.978 -1.679 RESID 127 (F): CB 39.754 39.754 40.372 -0.618 RESID 127 (F): H 7.397 7.397 7.144 0.253 RESID 128 (E): N 120.484 120.484 119.829 0.655 RESID 128 (E): HA 4.363 4.363 4.203 0.160 RESID 128 (E): C 176.033 176.033 176.402 -0.369 RESID 128 (E): CA 57.068 57.068 58.334 -1.266 RESID 128 (E): CB 31.832 31.832 30.285 1.547 RESID 128 (E): H 8.492 8.492 8.713 -0.221 RESID 129 (A): N 123.500 123.500 120.732 2.768 RESID 129 (A): HA 4.698 4.698 4.744 -0.046 RESID 129 (A): C 174.016 174.016 175.435 -1.419 RESID 129 (A): CA 52.454 52.454 51.912 0.542 RESID 129 (A): CB 22.003 22.003 21.305 0.698 RESID 129 (A): H 9.155 9.155 8.450 0.705 RESID 130 (S): N 110.807 110.807 116.375 -5.568 RESID 130 (S): HA 4.942 4.942 4.910 0.032 RESID 130 (S): C 176.665 176.665 174.082 2.583 RESID 130 (S): CA 57.471 57.471 57.273 0.199 RESID 130 (S): CB 67.205 67.205 65.138 2.067 RESID 130 (S): H 8.101 8.101 8.215 -0.114 RESID 131 (K): N 129.963 129.963 122.132 7.831 RESID 131 (K): HA 4.449 4.449 4.605 -0.156 RESID 131 (K): C 176.533 176.533 177.606 -1.073 RESID 131 (K): CA 56.900 56.900 55.803 1.097 RESID 131 (K): CB 32.629 32.629 33.324 -0.695 RESID 131 (K): H 9.690 9.690 8.661 1.029 RESID 132 (G): N 107.870 107.870 108.129 -0.259 RESID 132 (G): C 173.354 173.354 173.590 -0.236 RESID 132 (G): CA 45.646 45.646 45.298 0.348 RESID 132 (G): H 9.187 9.187 7.729 1.458 RESID 133 (L): N 119.088 119.088 120.104 -1.016 RESID 133 (L): HA 4.643 4.643 4.232 0.411 RESID 133 (L): C 177.748 177.748 176.566 1.182 RESID 133 (L): CA 55.476 55.476 55.762 -0.286 RESID 133 (L): CB 40.504 40.504 42.160 -1.656 RESID 133 (L): H 7.098 7.098 7.541 -0.443 RESID 134 (A): N 125.720 125.720 124.816 0.904 RESID 134 (A): HA 4.237 4.237 4.495 -0.258 RESID 134 (A): C 176.695 176.695 176.887 -0.192 RESID 134 (A): CA 52.288 52.288 52.386 -0.098 RESID 134 (A): CB 19.612 19.612 20.941 -1.329 RESID 134 (A): H 9.154 9.154 9.039 0.115 RESID 135 (D): N 114.952 114.952 116.750 -1.798 RESID 135 (D): HA 4.529 4.529 4.806 -0.277 RESID 135 (D): C 175.130 175.130 175.621 -0.491 RESID 135 (D): CA 52.960 52.960 53.210 -0.250 RESID 135 (D): CB 40.528 40.528 43.898 -3.370 RESID 135 (D): H 8.299 8.299 7.880 0.419 RESID 136 (D): N 114.870 114.870 121.458 -6.588 RESID 136 (D): HA 4.335 4.335 4.292 0.043 RESID 136 (D): C 176.303 176.303 176.793 -0.490 RESID 136 (D): CA 57.844 57.844 56.945 0.899 RESID 136 (D): CB 40.864 40.864 40.933 -0.069 RESID 136 (D): H 8.433 8.433 8.775 -0.342 RESID 137 (D): N 113.709 113.709 117.282 -3.573 RESID 137 (D): HA 4.831 4.831 4.602 0.229 RESID 137 (D): C 176.514 176.514 175.038 1.476 RESID 137 (D): CA 53.317 53.317 53.932 -0.615 RESID 137 (D): CB 42.458 42.458 41.895 0.563 RESID 137 (D): H 8.232 8.232 8.261 -0.029 RESID 138 (H): N 117.829 117.829 117.594 0.235 RESID 138 (H): HA 5.282 5.282 5.006 0.276 RESID 138 (H): C 175.130 175.130 174.257 0.873 RESID 138 (H): CA 56.599 56.599 55.125 1.474 RESID 138 (H): CB 32.000 32.000 33.075 -1.075 RESID 138 (H): H 7.764 7.764 7.567 0.197 RESID 139 (F): N 123.553 123.553 121.499 2.054 RESID 139 (F): HA 5.019 5.019 4.933 0.086 RESID 139 (F): C 177.477 177.477 177.553 -0.076 RESID 139 (F): CA 58.559 58.559 58.678 -0.119 RESID 139 (F): CB 42.872 42.872 39.631 3.241 RESID 139 (F): H 9.955 9.955 9.642 0.313 RESID 140 (V): N 119.420 119.420 120.980 -1.560 RESID 140 (V): HA 3.678 3.678 3.977 -0.299 RESID 140 (V): C 173.023 173.023 175.405 -2.382 RESID 140 (V): CA 62.117 62.117 65.168 -3.051 RESID 140 (V): CB 32.536 32.536 32.186 0.350 RESID 140 (V): H 9.178 9.178 8.914 0.264 RESID 141 (G): N 105.680 105.680 104.157 1.523 RESID 141 (G): C 171.284 171.284 172.795 -1.511 RESID 141 (G): CA 44.721 44.721 43.678 1.043 RESID 141 (G): H 6.837 6.837 7.580 -0.743 RESID 142 (L): N 118.516 118.516 121.404 -2.888 RESID 142 (L): HA 3.047 3.047 3.895 -0.848 RESID 142 (L): C 173.725 173.725 174.863 -1.138 RESID 142 (L): CA 55.704 55.704 55.239 0.465 RESID 142 (L): CB 38.739 38.739 41.318 -2.579 RESID 142 (L): H 7.423 7.423 7.907 -0.484 RESID 143 (A): N 128.382 128.382 129.785 -1.403 RESID 143 (A): HA 4.474 4.474 4.827 -0.353 RESID 143 (A): C 175.685 175.685 176.043 -0.358 RESID 143 (A): CA 49.631 49.631 50.529 -0.898 RESID 143 (A): CB 19.847 19.847 19.885 -0.038 RESID 143 (A): H 5.414 5.414 7.935 -2.521 RESID 144 (I): N 126.754 126.754 118.970 7.784 RESID 144 (I): HA 4.315 4.315 4.792 -0.477 RESID 144 (I): C 173.725 173.725 174.162 -0.437 RESID 144 (I): CA 56.721 56.721 59.920 -3.199 RESID 144 (I): CB 37.630 37.630 40.844 -3.214 RESID 144 (I): H 8.849 8.849 8.337 0.512 RESID 145 (D): N 125.518 125.518 125.202 0.316 RESID 145 (D): HA 5.796 5.796 4.636 1.160 RESID 145 (D): C 176.830 176.830 176.295 0.535 RESID 145 (D): CA 52.553 52.553 54.970 -2.417 RESID 145 (D): CB 43.502 43.502 42.828 0.674 RESID 145 (D): H 8.088 8.088 8.811 -0.723 RESID 146 (E): N 125.475 125.475 119.611 5.864 RESID 146 (E): HA 4.663 4.663 3.980 0.683 RESID 146 (E): C 177.132 177.132 174.503 2.629 RESID 146 (E): CA 56.273 56.273 58.898 -2.625 RESID 146 (E): CB 32.250 32.250 29.132 3.118 RESID 146 (E): H 8.390 8.390 8.716 -0.326 RESID 147 (D): N 120.137 120.137 119.622 0.515 RESID 147 (D): HA 4.567 4.567 4.693 -0.126 RESID 147 (D): C 178.126 178.126 175.183 2.943 RESID 147 (D): CA 58.001 58.001 54.208 3.793 RESID 147 (D): CB 43.250 43.250 42.017 1.233 RESID 147 (D): H 8.599 8.599 8.089 0.510 RESID 148 (R): N 115.655 115.655 125.876 -10.221 RESID 148 (R): HA 4.698 4.698 3.937 0.761 RESID 148 (R): C 177.704 177.704 175.029 2.675 RESID 148 (R): CA 52.960 52.960 57.060 -4.100 RESID 148 (R): CB 30.814 30.814 28.668 2.147 RESID 148 (R): H 9.762 9.762 8.809 0.953 RESID 149 (Q): N 116.313 116.313 114.117 2.196 RESID 149 (Q): HA 5.299 5.299 4.012 1.287 RESID 149 (Q): C 175.142 175.142 174.000 1.142 RESID 149 (Q): CA 53.401 53.401 56.220 -2.819 RESID 149 (Q): CB 30.841 30.841 27.652 3.189 RESID 149 (Q): H 7.622 7.622 8.809 -1.187 RESID 150 (P): HA 4.681 4.681 4.664 0.017 RESID 150 (P): C 179.483 179.483 176.553 2.930 RESID 150 (P): CA 65.326 65.326 62.542 2.784 RESID 150 (P): CB 30.652 30.652 32.756 -2.104 RESID 151 (E): N 122.981 122.981 119.931 3.050 RESID 151 (E): HA 4.401 4.401 4.451 -0.050 RESID 151 (E): C 177.041 177.041 176.975 0.066 RESID 151 (E): CA 58.398 58.398 56.599 1.799 RESID 151 (E): CB 27.582 27.582 30.677 -3.095 RESID 151 (E): H 10.520 10.520 9.321 1.199 RESID 152 (L): N 120.119 120.119 122.268 -2.149 RESID 152 (L): HA 4.691 4.691 5.035 -0.344 RESID 152 (L): C 177.222 177.222 176.586 0.636 RESID 152 (L): CA 54.309 54.309 53.368 0.941 RESID 152 (L): CB 41.935 41.935 41.909 0.026 RESID 152 (L): H 7.589 7.589 7.686 -0.097 RESID 153 (T): N 119.637 119.637 117.633 2.004 RESID 153 (T): HA 3.592 3.592 3.926 -0.334 RESID 153 (T): C 174.178 174.178 176.091 -1.913 RESID 153 (T): CA 67.960 67.960 67.617 0.343 RESID 153 (T): CB 69.023 69.023 68.494 0.529 RESID 153 (T): H 7.469 7.469 8.288 -0.819 RESID 154 (A): N 123.665 123.665 121.892 1.773 RESID 154 (A): HA 3.888 3.888 4.179 -0.291 RESID 154 (A): C 180.417 180.417 179.731 0.686 RESID 154 (A): CA 56.538 56.538 54.683 1.855 RESID 154 (A): CB 17.222 17.222 18.154 -0.932 RESID 154 (A): H 9.077 9.077 8.478 0.599 RESID 155 (E): N 119.661 119.661 119.439 0.222 RESID 155 (E): HA 4.252 4.252 4.076 0.176 RESID 155 (E): C 178.518 178.518 179.336 -0.818 RESID 155 (E): CA 58.818 58.818 59.888 -1.070 RESID 155 (E): CB 29.707 29.707 29.008 0.699 RESID 155 (E): H 8.647 8.647 8.634 0.013 RESID 156 (R): N 120.739 120.739 119.944 0.795 RESID 156 (R): HA 4.218 4.218 4.153 0.065 RESID 156 (R): C 177.252 177.252 178.798 -1.546 RESID 156 (R): CA 60.469 60.469 59.326 1.143 RESID 156 (R): CB 31.023 31.023 30.175 0.848 RESID 156 (R): H 8.129 8.129 8.068 0.061 RESID 157 (V): N 117.372 117.372 120.018 -2.646 RESID 157 (V): HA 3.319 3.319 3.563 -0.244 RESID 157 (V): C 177.192 177.192 177.865 -0.673 RESID 157 (V): CA 67.400 67.400 66.411 0.989 RESID 157 (V): CB 31.832 31.832 30.857 0.975 RESID 157 (V): H 8.578 8.578 8.211 0.367 RESID 158 (E): N 118.631 118.631 120.890 -2.259 RESID 158 (E): HA 4.197 4.197 4.225 -0.028 RESID 158 (E): C 179.995 179.995 179.477 0.518 RESID 158 (E): CA 59.738 59.738 59.738 0.000 RESID 158 (E): CB 29.177 29.177 29.506 -0.329 RESID 158 (E): H 8.046 8.046 8.248 -0.202 RESID 159 (K): N 118.860 118.860 119.116 -0.256 RESID 159 (K): HA 4.186 4.186 4.128 0.058 RESID 159 (K): C 179.844 179.844 178.988 0.856 RESID 159 (K): CA 59.995 59.995 58.843 1.152 RESID 159 (K): CB 33.692 33.692 32.129 1.563 RESID 159 (K): H 8.522 8.522 8.305 0.217 RESID 160 (W): N 125.100 125.100 121.961 3.139 RESID 160 (W): HA 4.370 4.370 4.432 -0.062 RESID 160 (W): C 178.006 178.006 177.899 0.107 RESID 160 (W): CA 62.814 62.814 61.649 1.165 RESID 160 (W): CB 28.792 28.792 29.350 -0.558 RESID 160 (W): H 9.076 9.076 8.397 0.679 RESID 161 (V): N 118.402 118.402 118.962 -0.560 RESID 161 (V): HA 3.370 3.370 3.183 0.187 RESID 161 (V): C 179.392 179.392 178.410 0.982 RESID 161 (V): CA 67.004 67.004 66.868 0.136 RESID 161 (V): CB 30.350 30.350 31.045 -0.695 RESID 161 (V): H 9.024 9.024 8.743 0.281 RESID 162 (K): N 123.209 123.209 119.797 3.412 RESID 162 (K): HA 4.002 4.002 3.861 0.141 RESID 162 (K): C 178.759 178.759 179.177 -0.418 RESID 162 (K): CA 60.372 60.372 60.064 0.308 RESID 162 (K): CB 32.364 32.364 32.165 0.199 RESID 162 (K): H 7.820 7.820 8.217 -0.397 RESID 163 (Q): N 121.722 121.722 118.014 3.708 RESID 163 (Q): HA 4.190 4.190 4.057 0.133 RESID 163 (Q): C 179.935 179.935 178.877 1.058 RESID 163 (Q): CA 59.726 59.726 58.432 1.294 RESID 163 (Q): CB 29.022 29.022 28.719 0.303 RESID 163 (Q): H 8.126 8.126 7.939 0.187 RESID 164 (I): N 114.390 114.390 116.602 -2.212 RESID 164 (I): HA 3.990 3.990 3.688 0.302 RESID 164 (I): C 178.156 178.156 177.498 0.658 RESID 164 (I): CA 65.176 65.176 64.123 1.053 RESID 164 (I): CB 37.678 37.678 36.988 0.690 RESID 164 (I): H 9.110 9.110 8.164 0.946 RESID 165 (S): N 119.660 119.660 116.728 2.932 RESID 165 (S): HA 3.976 3.976 3.998 -0.022 RESID 165 (S): C 176.438 176.438 176.198 0.240 RESID 165 (S): CA 63.180 63.180 62.967 0.213 RESID 165 (S): CB 62.383 62.383 62.973 -0.590 RESID 165 (S): H 8.278 8.278 8.308 -0.030 RESID 166 (E): N 122.290 122.290 117.726 4.564 RESID 166 (E): HA 4.210 4.210 4.255 -0.045 RESID 166 (E): C 179.965 179.965 176.680 3.285 RESID 166 (E): CA 59.195 59.195 57.500 1.695 RESID 166 (E): CB 29.244 29.244 29.500 -0.256 RESID 166 (E): H 7.345 7.345 7.733 -0.388 RESID 167 (E): N 120.787 120.787 118.789 1.998 RESID 167 (E): HA 3.939 3.939 4.022 -0.083 RESID 167 (E): C 178.518 178.518 177.997 0.521 RESID 167 (E): CA 60.000 60.000 57.621 2.379 RESID 167 (E): CB 30.800 30.800 30.154 0.646 RESID 167 (E): H 8.413 8.413 7.477 0.936 RESID 168 (L): N 115.420 115.420 117.282 -1.862 RESID 168 (L): HA 4.137 4.137 4.151 -0.014 RESID 168 (L): C 175.896 175.896 176.539 -0.643 RESID 168 (L): CA 54.780 54.780 55.127 -0.346 RESID 168 (L): CB 43.300 43.300 42.337 0.964 RESID 168 (L): H 8.553 8.553 8.115 0.438 RESID 169 (H): N 113.347 113.347 112.242 1.105 RESID 169 (H): HA 4.351 4.351 4.300 0.051 RESID 169 (H): C 175.835 175.835 176.078 -0.243 RESID 169 (H): CA 56.273 56.273 56.843 -0.570 RESID 169 (H): CB 25.722 25.722 26.478 -0.756 RESID 169 (H): H 7.550 7.550 7.894 -0.344 RESID 170 (L): N 117.250 117.250 118.303 -1.053 RESID 170 (L): HA 4.003 4.003 4.120 -0.117 RESID 170 (L): C 178.096 178.096 177.702 0.394 RESID 170 (L): CA 57.968 57.968 56.410 1.558 RESID 170 (L): CB 41.858 41.858 41.378 0.480 RESID 170 (L): H 8.069 8.069 7.823 0.246 RESID 171 (D): N 117.300 117.300 120.312 -3.012 RESID 171 (D): HA 4.335 4.335 4.278 0.057 RESID 171 (D): C 177.915 177.915 178.103 -0.188 RESID 171 (D): CA 56.690 56.690 58.187 -1.497 RESID 171 (D): CB 40.060 40.060 40.819 -0.758 RESID 171 (D): H 8.732 8.732 8.430 0.302 RESID 172 (E): N 119.203 119.203 116.388 2.815 RESID 172 (E): HA 4.227 4.227 4.189 0.038 RESID 172 (E): C 178.277 178.277 177.443 0.834 RESID 172 (E): CA 58.132 58.132 57.996 0.136 RESID 172 (E): CB 30.000 30.000 29.531 0.469 RESID 172 (E): H 7.804 7.804 7.985 -0.181 RESID 173 (I): N 119.519 119.519 117.079 2.440 RESID 173 (I): HA 4.053 4.053 4.132 -0.079 RESID 173 (I): C 178.006 178.006 178.179 -0.173 RESID 173 (I): CA 63.600 63.600 63.237 0.363 RESID 173 (I): CB 39.000 39.000 39.321 -0.321 RESID 173 (I): H 7.787 7.787 7.630 0.157 RESID 174 (L): N 121.260 121.260 118.080 3.180 RESID 174 (L): HA 4.286 4.286 4.302 -0.016 RESID 174 (L): C 177.704 177.704 177.444 0.260 RESID 174 (L): CA 56.273 56.273 57.357 -1.084 RESID 174 (L): CB 42.459 42.459 42.484 -0.025 RESID 174 (L): H 8.241 8.241 8.454 -0.213 RESID 175 (N): N 118.280 118.280 117.655 0.625 RESID 175 (N): HA 4.829 4.829 4.822 0.007 RESID 175 (N): C 173.846 173.846 174.929 -1.083 RESID 175 (N): CA 53.222 53.222 51.631 1.591 RESID 175 (N): CB 39.271 39.271 39.229 0.042 RESID 175 (N): H 7.883 7.883 8.007 -0.124 N HA C CA CB H RESID 3 (I): 1.103 -0.153 0.265 1.928 -0.015 -0.135 RESID 4 (T): -3.470 0.017 -1.154 0.030 -0.178 0.123 RESID 5 (G): 2.991 ----- -1.445 0.242 ----- -0.175 RESID 6 (I): -0.761 0.602 0.318 -0.806 0.390 -0.217 RESID 7 (F): 0.674 0.523 -0.698 -1.258 1.784 0.126 RESID 8 (F): -1.326 0.816 -3.040 -0.377 1.314 -0.399 RESID 9 (G): -0.939 ----- -0.274 0.652 ----- -0.145 RESID 10 (S): 0.279 0.285 0.298 0.510 -0.154 0.713 RESID 11 (D): -16.677 0.369 2.070 0.392 -0.967 2.571 RESID 12 (T): 0.420 0.382 -0.035 -1.472 -1.162 1.254 RESID 13 (G): 2.082 ----- 1.015 0.385 ----- -0.151 RESID 14 (N): 9.862 0.198 2.166 1.844 -1.596 2.532 RESID 15 (T): 6.301 0.280 1.295 1.853 -0.136 3.592 RESID 16 (E): -1.750 -0.274 -1.195 -0.551 -0.711 -1.303 RESID 17 (N): -0.119 -0.116 0.533 0.474 -0.256 0.109 RESID 18 (I): -0.401 -0.126 -0.182 -0.526 -1.898 0.865 RESID 19 (A): 0.556 -0.180 -0.699 0.153 0.794 -0.108 RESID 20 (K): -2.353 -0.158 0.569 0.433 -0.233 -0.352 RESID 21 (M): 4.542 -0.026 0.879 0.192 1.771 0.207 RESID 22 (I): 2.153 -0.288 -0.354 0.018 0.196 0.423 RESID 23 (Q): -0.268 -0.412 -1.397 0.374 -0.812 -0.298 RESID 24 (K): 0.437 -0.097 -1.069 0.419 0.347 -0.265 RESID 25 (Q): -0.036 -0.085 -0.010 -0.049 -0.075 0.013 RESID 26 (L): 2.593 -0.084 -0.086 0.932 0.473 0.174 RESID 27 (G): 3.071 ----- 0.351 -0.438 ----- 0.154 RESID 28 (K): 3.634 -0.020 -0.015 0.837 -0.318 0.263 RESID 29 (D): -0.708 -0.032 -1.219 -0.234 -0.922 0.704 RESID 30 (V): 1.766 -0.065 -0.395 0.824 -0.119 -0.137 RESID 31 (A): 2.693 0.300 0.490 -0.278 0.551 -0.218 RESID 32 (D): 1.752 -0.096 0.245 0.220 -1.115 -0.342 RESID 33 (V): -3.312 -0.244 -1.094 -0.864 1.157 0.018 RESID 34 (H): -0.403 -0.275 -0.640 -1.537 -0.873 -0.332 RESID 35 (D): 4.531 -1.691 3.469 -0.806 -1.567 -0.263 RESID 36 (I): -20.884 0.221 -1.323 -3.403 2.175 0.956 RESID 37 (A): 0.770 0.041 -0.010 -0.973 0.610 0.105 RESID 38 (K): -0.109 0.162 -0.163 -1.830 0.153 -0.256 RESID 39 (S): -1.111 0.485 -2.681 -0.348 1.061 -0.378 RESID 40 (S): 3.039 0.142 -0.064 -1.010 1.208 0.900 RESID 41 (K): -0.499 -0.295 -0.811 0.953 1.002 0.237 RESID 42 (E): 0.125 -0.001 0.482 1.664 -0.600 0.167 RESID 43 (D): -1.093 -0.044 -0.289 1.132 -0.180 0.155 RESID 44 (L): -0.572 -0.433 -0.459 1.539 0.384 -0.807 RESID 45 (E): -4.622 -0.409 -1.373 -0.113 1.060 -0.101 RESID 46 (A): -2.760 -0.057 -1.068 -0.016 0.280 -0.487 RESID 47 (Y): -0.983 0.217 -0.087 -1.770 1.942 -0.231 RESID 48 (D): 0.517 -0.008 -0.355 0.249 -1.013 0.911 RESID 49 (I): -0.840 0.234 0.601 0.200 0.153 -0.443 RESID 50 (L): 0.222 0.454 -0.630 -0.615 4.808 -0.000 RESID 51 (L): -2.658 0.616 0.450 -0.815 -0.363 -0.211 RESID 52 (L): -2.014 0.181 -2.241 -0.507 -2.268 -0.086 RESID 53 (G): -1.389 ----- 2.947 -0.276 ----- 0.084 RESID 54 (I): 1.409 1.104 ----- -0.840 1.035 0.553 RESID 55 (P): ----- 0.293 -1.757 0.013 -0.059 ----- RESID 56 (T): -3.250 -0.272 -2.288 -0.076 -0.598 -1.026 RESID 57 (W): 5.077 -1.912 -2.768 -0.991 2.526 -0.074 RESID 58 (Y): -3.561 0.317 -1.291 -1.476 -0.714 -2.594 RESID 59 (Y): -7.463 -0.735 0.915 2.174 -5.102 -0.343 RESID 60 (G): -6.148 ----- -0.099 0.454 ----- -0.194 RESID 61 (E): 0.726 -0.304 0.013 0.911 -1.689 0.164 RESID 62 (A): -1.622 -0.285 -0.516 0.018 1.123 0.108 RESID 63 (Q): 1.381 -0.056 -0.580 1.443 ----- -2.277 RESID 64 (C): 1.666 0.085 -1.543 -0.698 -0.166 0.262 RESID 65 (D): 1.437 0.007 0.790 0.258 0.716 -1.339 RESID 66 (W): 1.839 0.073 -0.584 1.586 0.367 -0.446 RESID 67 (D): 0.140 -0.175 1.893 0.515 1.755 0.144 RESID 68 (D): -2.006 -0.099 -0.093 0.123 -0.244 -0.109 RESID 69 (F): 2.934 -0.010 1.010 -0.209 1.372 0.300 RESID 70 (F): 2.155 0.739 -0.229 -2.334 -0.670 0.004 RESID 71 (P): ----- -0.095 1.667 1.438 -0.241 ----- RESID 72 (T): 1.351 -0.268 0.363 1.616 -1.429 -0.015 RESID 73 (L): 1.297 -0.025 -0.160 0.114 1.493 0.061 RESID 74 (E): -4.858 -0.333 -0.980 -0.925 1.068 -0.467 RESID 75 (E): -1.690 0.008 0.986 0.393 -0.010 -0.305 RESID 76 (I): 2.778 -0.177 -0.376 0.379 0.312 0.243 RESID 77 (D): 1.195 0.404 1.692 -0.886 -0.495 0.099 RESID 78 (F): 0.990 -0.516 -0.084 2.760 0.495 0.363 RESID 79 (N): 0.625 -0.045 0.297 1.351 0.706 0.199 RESID 80 (G): 1.314 ----- -0.485 0.224 ----- -0.103 RESID 81 (K): -2.092 0.715 0.349 -0.643 0.093 0.420 RESID 82 (L): 4.592 0.213 -0.747 -0.547 0.883 -0.367 RESID 83 (V): 0.137 0.496 -0.682 -0.972 0.451 -0.111 RESID 84 (A): 0.733 -0.212 -0.434 0.285 1.010 -0.032 RESID 85 (L): 2.321 0.007 -1.579 -0.179 1.387 2.123 RESID 86 (F): -2.862 -0.104 -0.307 -0.270 0.958 0.163 RESID 87 (G): -2.124 ----- -1.713 0.686 ----- -0.124 RESID 88 (C): -5.608 0.492 -0.448 -1.447 1.120 -3.313 RESID 89 (G): -0.662 ----- 1.653 2.570 ----- -0.258 RESID 90 (D): 5.011 0.713 0.305 -0.708 -0.201 0.233 RESID 91 (Q): 1.015 -0.520 -2.724 1.012 0.003 1.264 RESID 92 (E): -1.603 0.586 0.130 -1.597 0.893 0.179 RESID 93 (D): 2.940 -0.274 -1.874 0.528 -1.777 -0.601 RESID 94 (Y): -4.386 -0.115 -0.562 -0.515 0.583 -1.785 RESID 95 (A): -1.043 -0.067 1.272 0.957 1.503 -0.776 RESID 96 (E): -0.227 -0.196 -1.967 -0.035 -0.549 0.581 RESID 97 (Y): 4.958 0.609 5.092 -0.187 2.130 0.024 RESID 98 (F): 0.665 0.514 -1.158 -0.886 -1.015 0.023 RESID 99 (C): -2.971 -0.017 0.069 2.599 -1.413 0.042 RESID 100 (D): -4.235 -0.409 1.566 1.109 0.881 -0.621 RESID 101 (A): -3.417 -0.049 -0.612 -0.450 0.215 1.105 RESID 102 (L): -4.804 -0.375 0.426 -0.331 1.259 -0.408 RESID 103 (G): -1.454 ----- -0.600 -0.913 ----- -0.491 RESID 104 (T): -0.246 -0.197 0.019 -1.389 -0.571 -0.574 RESID 105 (I): -2.702 0.091 0.140 0.850 0.296 -0.431 RESID 106 (R): 5.418 -0.224 -1.437 0.063 -2.663 -1.130 RESID 107 (D): -0.119 -0.073 -0.112 -0.336 -1.037 0.206 RESID 108 (I): 0.189 -0.141 0.671 0.310 0.306 -0.328 RESID 109 (I): -6.680 -0.007 -0.081 -0.395 -0.107 -0.789 RESID 110 (E): 4.666 0.046 0.191 1.939 -0.654 0.416 RESID 111 (P): ----- 0.229 -0.683 0.515 -0.407 ----- RESID 112 (R): -3.294 0.214 -0.642 0.055 0.859 -1.052 RESID 113 (G): 0.969 ----- 0.168 0.533 ----- -0.108 RESID 114 (A): -1.627 -0.562 -0.376 1.048 0.002 -0.417 RESID 115 (T): 0.630 -0.134 -0.607 -0.018 0.232 -0.920 RESID 116 (I): 0.413 0.250 0.828 -0.132 -0.994 0.240 RESID 117 (V): 1.365 -0.075 -0.461 -1.090 -2.167 0.046 RESID 118 (G): 0.429 ----- 1.532 2.077 ----- 0.421 RESID 119 (H): 1.437 -0.083 1.532 0.165 -0.999 0.827 RESID 120 (W): -0.438 0.970 -1.091 -0.385 2.390 -0.349 RESID 121 (P): ----- 0.009 -0.800 0.888 -0.527 ----- RESID 122 (T): -1.262 0.267 0.717 -0.970 -0.360 -0.601 RESID 123 (A): 2.631 0.403 1.388 1.286 1.217 -0.624 RESID 124 (G): 5.459 ----- -0.096 0.557 ----- 1.494 RESID 125 (Y): -3.213 0.691 -0.552 -2.974 1.525 -0.329 RESID 126 (H): -5.258 0.716 -2.099 -2.021 -2.130 0.844 RESID 127 (F): 0.495 0.600 -3.695 -1.679 -0.618 0.253 RESID 128 (E): 0.655 0.160 -0.369 -1.266 1.547 -0.221 RESID 129 (A): 2.768 -0.046 -1.419 0.542 0.698 0.705 RESID 130 (S): -5.568 0.032 2.583 0.199 2.067 -0.114 RESID 131 (K): 7.831 -0.156 -1.073 1.097 -0.695 1.029 RESID 132 (G): -0.259 ----- -0.236 0.348 ----- 1.458 RESID 133 (L): -1.016 0.411 1.182 -0.286 -1.656 -0.443 RESID 134 (A): 0.904 -0.258 -0.192 -0.098 -1.329 0.115 RESID 135 (D): -1.798 -0.277 -0.491 -0.250 -3.370 0.419 RESID 136 (D): -6.588 0.043 -0.490 0.899 -0.069 -0.342 RESID 137 (D): -3.573 0.229 1.476 -0.615 0.563 -0.029 RESID 138 (H): 0.235 0.276 0.873 1.474 -1.075 0.197 RESID 139 (F): 2.054 0.086 -0.076 -0.119 3.241 0.313 RESID 140 (V): -1.560 -0.299 -2.382 -3.051 0.350 0.264 RESID 141 (G): 1.523 ----- -1.511 1.043 ----- -0.743 RESID 142 (L): -2.888 -0.848 -1.138 0.465 -2.579 -0.484 RESID 143 (A): -1.403 -0.353 -0.358 -0.898 -0.038 -2.521 RESID 144 (I): 7.784 -0.477 -0.437 -3.199 -3.214 0.512 RESID 145 (D): 0.316 1.160 0.535 -2.417 0.674 -0.723 RESID 146 (E): 5.864 0.683 2.629 -2.625 3.118 -0.326 RESID 147 (D): 0.515 -0.126 2.943 3.793 1.233 0.510 RESID 148 (R): -10.221 0.761 2.675 -4.100 2.147 0.953 RESID 149 (Q): 2.196 1.287 1.142 -2.819 3.189 -1.187 RESID 150 (P): ----- 0.017 2.930 2.784 -2.104 ----- RESID 151 (E): 3.050 -0.050 0.066 1.799 -3.095 1.199 RESID 152 (L): -2.149 -0.344 0.636 0.941 0.026 -0.097 RESID 153 (T): 2.004 -0.334 -1.913 0.343 0.529 -0.819 RESID 154 (A): 1.773 -0.291 0.686 1.855 -0.932 0.599 RESID 155 (E): 0.222 0.176 -0.818 -1.070 0.699 0.013 RESID 156 (R): 0.795 0.065 -1.546 1.143 0.848 0.061 RESID 157 (V): -2.646 -0.244 -0.673 0.989 0.975 0.367 RESID 158 (E): -2.259 -0.028 0.518 0.000 -0.329 -0.202 RESID 159 (K): -0.256 0.058 0.856 1.152 1.563 0.217 RESID 160 (W): 3.139 -0.062 0.107 1.165 -0.558 0.679 RESID 161 (V): -0.560 0.187 0.982 0.136 -0.695 0.281 RESID 162 (K): 3.412 0.141 -0.418 0.308 0.199 -0.397 RESID 163 (Q): 3.708 0.133 1.058 1.294 0.303 0.187 RESID 164 (I): -2.212 0.302 0.658 1.053 0.690 0.946 RESID 165 (S): 2.932 -0.022 0.240 0.213 -0.590 -0.030 RESID 166 (E): 4.564 -0.045 3.285 1.695 -0.256 -0.388 RESID 167 (E): 1.998 -0.083 0.521 2.379 0.646 0.936 RESID 168 (L): -1.862 -0.014 -0.643 -0.346 0.964 0.438 RESID 169 (H): 1.105 0.051 -0.243 -0.570 -0.756 -0.344 RESID 170 (L): -1.053 -0.117 0.394 1.558 0.480 0.246 RESID 171 (D): -3.012 0.057 -0.188 -1.497 -0.758 0.302 RESID 172 (E): 2.815 0.038 0.834 0.136 0.469 -0.181 RESID 173 (I): 2.440 -0.079 -0.173 0.363 -0.321 0.157 RESID 174 (L): 3.180 -0.016 0.260 -1.084 -0.025 -0.213 RESID 175 (N): 0.625 0.007 -1.083 1.591 0.042 -0.124 DATA CS_STAT_INFO N RMS: 3.635 ppm Count: 168 Average Difference: 0.087 +/- 3.645 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 189 Average Difference: -0.054 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 173 Average Difference: 0.075 +/- 1.299 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 174 Average Difference: -0.063 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 158 Average Difference: -0.077 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.800 ppm Count: 168 Average Difference: -0.002 +/- 0.802 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.817 -0.565 RESID 2 (A): C 174.479 174.479 177.888 -3.409 RESID 2 (A): CA 53.468 53.468 51.843 1.625 RESID 2 (A): CB 19.167 19.167 20.165 -0.998 RESID 3 (I): N 116.571 116.571 114.541 2.030 RESID 3 (I): HA 4.545 4.545 4.399 0.146 RESID 3 (I): C 175.806 175.806 175.821 -0.015 RESID 3 (I): CA 63.195 63.195 62.177 1.018 RESID 3 (I): CB 39.410 39.410 38.729 0.681 RESID 3 (I): H 8.456 8.456 8.075 0.381 RESID 4 (T): N 115.734 115.734 117.734 -2.000 RESID 4 (T): HA 5.124 5.124 5.113 0.011 RESID 4 (T): C 172.410 172.410 173.604 -1.194 RESID 4 (T): CA 61.724 61.724 61.311 0.413 RESID 4 (T): CB 70.059 70.059 70.646 -0.587 RESID 4 (T): H 8.244 8.244 8.112 0.132 RESID 5 (G): N 116.016 116.016 112.380 3.636 RESID 5 (G): C 171.077 171.077 172.380 -1.303 RESID 5 (G): CA 43.509 43.509 43.126 0.383 RESID 5 (G): H 8.554 8.554 8.802 -0.248 RESID 6 (I): N 126.504 126.504 126.162 0.342 RESID 6 (I): HA 5.451 5.451 4.877 0.574 RESID 6 (I): C 175.245 175.245 174.551 0.694 RESID 6 (I): CA 59.918 59.918 61.184 -1.266 RESID 6 (I): CB 38.208 38.208 39.094 -0.886 RESID 6 (I): H 8.719 8.719 8.929 -0.210 RESID 7 (F): N 127.559 127.559 126.521 1.038 RESID 7 (F): HA 5.613 5.613 5.531 0.082 RESID 7 (F): C 174.634 174.634 174.917 -0.283 RESID 7 (F): CA 55.663 55.663 56.024 -0.361 RESID 7 (F): CB 41.688 41.688 41.776 -0.088 RESID 7 (F): H 9.609 9.609 9.496 0.113 RESID 8 (F): N 120.006 120.006 120.642 -0.636 RESID 8 (F): HA 6.224 6.224 5.499 0.725 RESID 8 (F): C 171.212 171.212 174.391 -3.179 RESID 8 (F): CA 54.679 54.679 54.781 -0.102 RESID 8 (F): CB 43.521 43.521 41.983 1.538 RESID 8 (F): H 8.545 8.545 8.820 -0.275 RESID 9 (G): N 109.650 109.650 109.402 0.248 RESID 9 (G): C 172.512 172.512 172.527 -0.015 RESID 9 (G): CA 44.318 44.318 43.857 0.461 RESID 9 (G): H 7.701 7.701 8.031 -0.331 RESID 10 (S): N 115.953 115.953 116.978 -1.025 RESID 10 (S): HA 5.001 5.001 4.912 0.089 RESID 10 (S): C 173.439 173.439 173.091 0.348 RESID 10 (S): CA 58.308 58.308 58.130 0.178 RESID 10 (S): CB 66.423 66.423 66.828 -0.405 RESID 10 (S): H 8.634 8.634 7.990 0.644 RESID 11 (D): N 104.000 104.000 121.702 -17.702 RESID 11 (D): HA 4.974 4.974 4.676 0.298 RESID 11 (D): C 179.108 179.108 177.021 2.087 RESID 11 (D): CA 55.549 55.549 55.375 0.174 RESID 11 (D): CB 40.100 40.100 41.269 -1.169 RESID 11 (D): H 11.201 11.201 8.905 2.296 RESID 12 (T): N 112.000 112.000 114.132 -2.132 RESID 12 (T): HA 4.804 4.804 4.348 0.456 RESID 12 (T): C 175.080 175.080 176.182 -1.102 RESID 12 (T): CA 60.237 60.237 62.898 -2.661 RESID 12 (T): CB 68.567 68.567 69.043 -0.476 RESID 12 (T): H 9.311 9.311 8.433 0.878 RESID 13 (G): N 112.221 112.221 111.101 1.120 RESID 13 (G): C 176.690 176.690 174.152 2.538 RESID 13 (G): CA 46.300 46.300 45.046 1.254 RESID 13 (G): H 8.000 8.000 8.534 -0.534 RESID 14 (N): N 128.520 128.520 117.829 10.691 RESID 14 (N): HA 4.626 4.626 4.647 -0.021 RESID 14 (N): C 178.888 178.888 177.170 1.718 RESID 14 (N): CA 57.064 57.064 55.013 2.051 RESID 14 (N): CB 36.834 36.834 39.319 -2.486 RESID 14 (N): H 11.112 11.112 8.548 2.564 RESID 15 (T): N 122.550 122.550 117.347 5.203 RESID 15 (T): HA 4.369 4.369 4.068 0.301 RESID 15 (T): C 176.786 176.786 175.113 1.673 RESID 15 (T): CA 67.325 67.325 65.411 1.914 RESID 15 (T): CB 67.961 67.961 68.618 -0.658 RESID 15 (T): H 11.327 11.327 7.956 3.371 RESID 16 (E): N 120.578 120.578 121.405 -0.827 RESID 16 (E): HA 2.287 2.287 2.343 -0.056 RESID 16 (E): C 176.642 176.642 177.870 -1.228 RESID 16 (E): CA 59.069 59.069 58.786 0.283 RESID 16 (E): CB 28.377 28.377 28.224 0.153 RESID 16 (E): H 6.590 6.590 7.933 -1.343 RESID 17 (N): N 118.000 118.000 118.580 -0.580 RESID 17 (N): HA 4.310 4.310 4.457 -0.147 RESID 17 (N): C 178.255 178.255 177.392 0.863 RESID 17 (N): CA 56.301 56.301 55.346 0.955 RESID 17 (N): CB 37.638 37.638 38.216 -0.578 RESID 17 (N): H 7.705 7.705 7.543 0.162 RESID 18 (I): N 119.430 119.430 120.227 -0.797 RESID 18 (I): HA 3.652 3.652 3.724 -0.072 RESID 18 (I): C 177.564 177.564 177.717 -0.153 RESID 18 (I): CA 62.500 62.500 63.068 -0.568 RESID 18 (I): CB 34.551 34.551 36.502 -1.952 RESID 18 (I): H 8.141 8.141 7.245 0.896 RESID 19 (A): N 123.208 123.208 122.465 0.743 RESID 19 (A): HA 3.669 3.669 3.903 -0.234 RESID 19 (A): C 178.888 178.888 179.553 -0.665 RESID 19 (A): CA 55.655 55.655 55.565 0.090 RESID 19 (A): CB 18.815 18.815 18.047 0.768 RESID 19 (A): H 8.304 8.304 8.543 -0.239 RESID 20 (K): N 116.460 116.460 118.920 -2.460 RESID 20 (K): HA 3.816 3.816 3.991 -0.175 RESID 20 (K): C 179.666 179.666 179.096 0.570 RESID 20 (K): CA 59.822 59.822 59.340 0.482 RESID 20 (K): CB 32.098 32.098 32.311 -0.213 RESID 20 (K): H 7.722 7.722 7.758 -0.036 RESID 21 (M): N 123.880 123.880 118.780 5.100 RESID 21 (M): HA 3.946 3.946 4.040 -0.094 RESID 21 (M): C 179.435 179.435 178.867 0.568 RESID 21 (M): CA 59.662 59.662 59.188 0.474 RESID 21 (M): CB 34.262 34.262 32.550 1.712 RESID 21 (M): H 8.336 8.336 8.115 0.221 RESID 22 (I): N 122.065 122.065 120.136 1.929 RESID 22 (I): HA 3.245 3.245 3.554 -0.309 RESID 22 (I): C 177.592 177.592 177.608 -0.016 RESID 22 (I): CA 65.724 65.724 65.378 0.346 RESID 22 (I): CB 37.677 37.677 37.571 0.106 RESID 22 (I): H 8.500 8.500 8.031 0.469 RESID 23 (Q): N 119.264 119.264 120.297 -1.033 RESID 23 (Q): HA 3.444 3.444 3.821 -0.377 RESID 23 (Q): C 177.017 177.017 178.246 -1.229 RESID 23 (Q): CA 59.691 59.691 59.415 0.276 RESID 23 (Q): CB 27.848 27.848 28.629 -0.781 RESID 23 (Q): H 7.985 7.985 8.471 -0.486 RESID 24 (K): N 118.970 118.970 117.382 1.588 RESID 24 (K): HA 3.920 3.920 4.028 -0.108 RESID 24 (K): C 178.427 178.427 179.163 -0.736 RESID 24 (K): CA 59.160 59.160 58.636 0.524 RESID 24 (K): CB 32.364 32.364 31.907 0.457 RESID 24 (K): H 7.942 7.942 8.363 -0.421 RESID 25 (Q): N 118.400 118.400 117.601 0.799 RESID 25 (Q): HA 4.003 4.003 4.086 -0.083 RESID 25 (Q): C 178.226 178.226 177.522 0.704 RESID 25 (Q): CA 58.083 58.083 57.798 0.285 RESID 25 (Q): CB 28.910 28.910 29.029 -0.118 RESID 25 (Q): H 7.636 7.636 7.536 0.100 RESID 26 (L): N 119.080 119.080 117.236 1.844 RESID 26 (L): HA 4.019 4.019 4.124 -0.105 RESID 26 (L): C 177.247 177.247 176.798 0.449 RESID 26 (L): CA 57.069 57.069 55.947 1.122 RESID 26 (L): CB 43.149 43.149 43.055 0.094 RESID 26 (L): H 8.098 8.098 7.700 0.398 RESID 27 (G): N 107.750 107.750 103.882 3.868 RESID 27 (G): C 175.231 175.231 174.911 0.320 RESID 27 (G): CA 44.060 44.060 44.591 -0.531 RESID 27 (G): H 8.050 8.050 7.831 0.219 RESID 28 (K): N 125.187 125.187 122.861 2.326 RESID 28 (K): HA 4.223 4.223 4.241 -0.018 RESID 28 (K): C 176.372 176.372 177.255 -0.883 RESID 28 (K): CA 58.929 58.929 57.784 1.145 RESID 28 (K): CB 32.098 32.098 32.189 -0.091 RESID 28 (K): H 8.786 8.786 8.565 0.221 RESID 29 (D): N 115.960 115.960 115.542 0.418 RESID 29 (D): HA 4.575 4.575 4.551 0.024 RESID 29 (D): C 176.437 176.437 177.697 -1.260 RESID 29 (D): CA 55.210 55.210 56.375 -1.165 RESID 29 (D): CB 39.802 39.802 40.744 -0.942 RESID 29 (D): H 8.919 8.919 8.405 0.514 RESID 30 (V): N 120.609 120.609 118.774 1.835 RESID 30 (V): HA 4.056 4.056 4.009 0.047 RESID 30 (V): C 174.656 174.656 174.807 -0.151 RESID 30 (V): CA 63.720 63.720 63.689 0.031 RESID 30 (V): CB 32.838 32.838 32.844 -0.006 RESID 30 (V): H 7.573 7.573 7.512 0.061 RESID 31 (A): N 123.100 123.100 119.087 4.013 RESID 31 (A): HA 5.531 5.531 5.164 0.367 RESID 31 (A): C 175.174 175.174 174.794 0.380 RESID 31 (A): CA 50.162 50.162 50.392 -0.230 RESID 31 (A): CB 23.331 23.331 22.266 1.065 RESID 31 (A): H 7.951 7.951 8.113 -0.162 RESID 32 (D): N 121.576 121.576 120.666 0.910 RESID 32 (D): HA 4.869 4.869 4.996 -0.127 RESID 32 (D): C 174.771 174.771 174.029 0.742 RESID 32 (D): CA 52.412 52.412 51.768 0.644 RESID 32 (D): CB 43.787 43.787 45.002 -1.214 RESID 32 (D): H 8.175 8.175 8.534 -0.359 RESID 33 (V): N 120.428 120.428 120.744 -0.316 RESID 33 (V): HA 4.657 4.657 4.686 -0.029 RESID 33 (V): C 174.252 174.252 174.845 -0.593 RESID 33 (V): CA 61.303 61.303 61.092 0.211 RESID 33 (V): CB 33.876 33.876 34.644 -0.768 RESID 33 (V): H 8.397 8.397 8.101 0.296 RESID 34 (H): N 125.285 125.285 124.023 1.262 RESID 34 (H): HA 4.553 4.553 4.873 -0.320 RESID 34 (H): C 171.920 171.920 172.618 -0.698 RESID 34 (H): CA 53.571 53.571 54.493 -0.922 RESID 34 (H): CB 33.420 33.420 33.955 -0.535 RESID 34 (H): H 8.945 8.945 9.039 -0.094 RESID 35 (D): N 124.120 124.120 119.107 5.013 RESID 35 (D): HA 3.297 3.297 4.923 -1.626 RESID 35 (D): C 179.780 179.780 176.789 2.991 RESID 35 (D): CA 51.756 51.756 52.062 -0.306 RESID 35 (D): CB 41.396 41.396 43.143 -1.747 RESID 35 (D): H 8.589 8.589 8.592 -0.003 RESID 36 (I): N 106.681 106.681 126.799 -20.118 RESID 36 (I): HA 3.554 3.554 3.555 -0.001 RESID 36 (I): C 175.404 175.404 177.154 -1.750 RESID 36 (I): CA 59.350 59.350 62.599 -3.249 RESID 36 (I): CB 39.271 39.271 37.232 2.039 RESID 36 (I): H 9.705 9.705 9.040 0.665 RESID 37 (A): N 123.095 123.095 123.268 -0.173 RESID 37 (A): HA 4.089 4.089 3.999 0.090 RESID 37 (A): C 178.140 178.140 178.623 -0.483 RESID 37 (A): CA 53.616 53.616 54.617 -1.001 RESID 37 (A): CB 19.346 19.346 18.413 0.933 RESID 37 (A): H 8.261 8.261 8.779 -0.518 RESID 38 (K): N 115.312 115.312 117.343 -2.031 RESID 38 (K): HA 4.611 4.611 4.234 0.377 RESID 38 (K): C 176.498 176.498 176.970 -0.472 RESID 38 (K): CA 54.147 54.147 56.913 -2.766 RESID 38 (K): CB 33.426 33.426 32.957 0.469 RESID 38 (K): H 7.437 7.437 7.928 -0.491 RESID 39 (S): N 115.623 115.623 116.510 -0.887 RESID 39 (S): HA 5.019 5.019 4.559 0.460 RESID 39 (S): C 171.402 171.402 173.552 -2.150 RESID 39 (S): CA 58.929 58.929 59.405 -0.476 RESID 39 (S): CB 65.538 65.538 63.918 1.620 RESID 39 (S): H 7.051 7.051 7.515 -0.464 RESID 40 (S): N 118.860 118.860 115.527 3.333 RESID 40 (S): HA 5.025 5.025 4.886 0.139 RESID 40 (S): C 174.741 174.741 175.295 -0.554 RESID 40 (S): CA 56.003 56.003 56.541 -0.538 RESID 40 (S): CB 67.416 67.416 65.391 2.026 RESID 40 (S): H 9.377 9.377 8.229 1.148 RESID 41 (K): N 122.504 122.504 123.767 -1.263 RESID 41 (K): HA 3.738 3.738 3.933 -0.195 RESID 41 (K): C 177.391 177.391 178.154 -0.763 RESID 41 (K): CA 60.973 60.973 60.149 0.824 RESID 41 (K): CB 33.307 33.307 32.281 1.026 RESID 41 (K): H 9.098 9.098 8.912 0.186 RESID 42 (E): N 115.836 115.836 115.812 0.024 RESID 42 (E): HA 4.128 4.128 4.148 -0.020 RESID 42 (E): C 178.773 178.773 177.910 0.863 RESID 42 (E): CA 59.992 59.992 57.929 2.063 RESID 42 (E): CB 28.644 28.644 29.259 -0.615 RESID 42 (E): H 8.839 8.839 8.549 0.290 RESID 43 (D): N 119.589 119.589 120.267 -0.678 RESID 43 (D): HA 4.486 4.486 4.431 0.055 RESID 43 (D): C 177.564 177.564 177.436 0.128 RESID 43 (D): CA 57.601 57.601 56.684 0.917 RESID 43 (D): CB 40.806 40.806 40.868 -0.062 RESID 43 (D): H 7.794 7.794 7.950 -0.156 RESID 44 (L): N 118.745 118.745 118.967 -0.222 RESID 44 (L): HA 3.971 3.971 4.273 -0.302 RESID 44 (L): C 178.600 178.600 178.949 -0.349 RESID 44 (L): CA 59.882 59.882 57.497 2.385 RESID 44 (L): CB 42.724 42.724 42.472 0.252 RESID 44 (L): H 6.854 6.854 7.575 -0.721 RESID 45 (E): N 114.280 114.280 119.359 -5.079 RESID 45 (E): HA 3.627 3.627 3.980 -0.353 RESID 45 (E): C 176.988 176.988 178.084 -1.096 RESID 45 (E): CA 58.676 58.676 59.031 -0.355 RESID 45 (E): CB 30.238 30.238 29.289 0.949 RESID 45 (E): H 7.571 7.571 7.666 -0.095 RESID 46 (A): N 118.860 118.860 120.876 -2.016 RESID 46 (A): HA 4.038 4.038 4.065 -0.027 RESID 46 (A): C 176.901 176.901 177.904 -1.003 RESID 46 (A): CA 53.319 53.319 53.350 -0.031 RESID 46 (A): CB 19.081 19.081 18.868 0.213 RESID 46 (A): H 7.026 7.026 7.462 -0.436 RESID 47 (Y): N 115.674 115.674 116.455 -0.781 RESID 47 (Y): HA 4.731 4.731 4.557 0.174 RESID 47 (Y): C 175.807 175.807 175.959 -0.152 RESID 47 (Y): CA 57.607 57.607 59.063 -1.456 RESID 47 (Y): CB 41.662 41.662 39.917 1.745 RESID 47 (Y): H 7.277 7.277 7.454 -0.177 RESID 48 (D): N 121.598 121.598 120.728 0.870 RESID 48 (D): HA 4.908 4.908 4.997 -0.089 RESID 48 (D): C 175.030 175.030 175.041 -0.011 RESID 48 (D): CA 55.208 55.208 55.189 0.019 RESID 48 (D): CB 41.646 41.646 43.448 -1.802 RESID 48 (D): H 9.546 9.546 8.577 0.969 RESID 49 (I): N 119.608 119.608 120.040 -0.432 RESID 49 (I): HA 5.294 5.294 5.069 0.225 RESID 49 (I): C 175.059 175.059 174.313 0.746 RESID 49 (I): CA 60.530 60.530 60.500 0.030 RESID 49 (I): CB 40.068 40.068 40.968 -0.900 RESID 49 (I): H 7.331 7.331 7.708 -0.377 RESID 50 (L): N 127.901 127.901 125.268 2.633 RESID 50 (L): HA 5.660 5.660 5.472 0.188 RESID 50 (L): C 174.598 174.598 175.337 -0.739 RESID 50 (L): CA 52.819 52.819 53.446 -0.626 RESID 50 (L): CB 48.037 48.037 46.269 1.768 RESID 50 (L): H 9.095 9.095 8.934 0.161 RESID 51 (L): N 123.440 123.440 122.840 0.600 RESID 51 (L): HA 6.032 6.032 5.364 0.668 RESID 51 (L): C 175.894 175.894 175.200 0.694 RESID 51 (L): CA 53.311 53.311 54.218 -0.906 RESID 51 (L): CB 44.318 44.318 45.159 -0.841 RESID 51 (L): H 9.275 9.275 9.142 0.133 RESID 52 (L): N 123.320 123.320 124.849 -1.529 RESID 52 (L): HA 5.656 5.656 5.451 0.205 RESID 52 (L): C 173.763 173.763 175.793 -2.030 RESID 52 (L): CA 52.877 52.877 53.295 -0.418 RESID 52 (L): CB 41.486 41.486 43.864 -2.377 RESID 52 (L): H 9.024 9.024 9.120 -0.096 RESID 53 (G): N 110.739 110.739 111.968 -1.229 RESID 53 (G): C 174.530 174.530 171.329 3.201 RESID 53 (G): CA 42.989 42.989 42.784 0.205 RESID 53 (G): H 9.283 9.283 9.249 0.034 RESID 54 (I): N 126.032 126.032 123.335 2.697 RESID 54 (I): HA 5.206 5.206 4.086 1.120 RESID 54 (I): CA 56.007 56.007 56.472 -0.465 RESID 54 (I): CB 42.990 42.990 41.804 1.186 RESID 54 (I): H 9.136 9.136 8.337 0.799 RESID 55 (P): HA 5.317 5.317 4.843 0.474 RESID 55 (P): C 174.771 174.771 176.204 -1.433 RESID 55 (P): CA 61.748 61.748 61.870 -0.122 RESID 55 (P): CB 33.014 33.014 32.501 0.513 RESID 56 (T): N 113.710 113.710 118.977 -5.267 RESID 56 (T): HA 4.582 4.582 4.746 -0.164 RESID 56 (T): C 171.719 171.719 174.099 -2.380 RESID 56 (T): CA 62.383 62.383 63.563 -1.180 RESID 56 (T): CB 69.692 69.692 70.361 -0.669 RESID 56 (T): H 6.599 6.599 8.138 -1.539 RESID 57 (W): N 130.050 130.050 125.526 4.524 RESID 57 (W): HA 2.626 2.626 4.484 -1.858 RESID 57 (W): C 172.611 172.611 174.866 -2.255 RESID 57 (W): CA 56.275 56.275 56.484 -0.209 RESID 57 (W): CB 34.754 34.754 32.753 2.001 RESID 57 (W): H 8.865 8.865 8.858 0.007 RESID 58 (Y): N 112.793 112.793 119.045 -6.252 RESID 58 (Y): HA 4.216 4.216 4.159 0.057 RESID 58 (Y): C 173.619 173.619 174.848 -1.229 RESID 58 (Y): CA 59.200 59.200 58.730 0.470 RESID 58 (Y): CB 36.200 36.200 36.309 -0.109 RESID 58 (Y): H 5.730 5.730 8.180 -2.450 RESID 59 (Y): N 112.220 112.220 115.898 -3.678 RESID 59 (Y): HA 3.395 3.395 3.860 -0.465 RESID 59 (Y): C 175.865 175.865 176.280 -0.415 RESID 59 (Y): CA 59.460 59.460 57.897 1.563 RESID 59 (Y): CB 33.610 33.610 35.793 -2.183 RESID 59 (Y): H 7.661 7.661 7.640 0.021 RESID 60 (G): N 104.550 104.550 106.601 -2.051 RESID 60 (G): C 174.483 174.483 173.635 0.848 RESID 60 (G): CA 46.178 46.178 44.872 1.306 RESID 60 (G): H 8.142 8.142 8.147 -0.005 RESID 61 (E): N 120.991 120.991 118.776 2.215 RESID 61 (E): HA 4.438 4.438 4.916 -0.478 RESID 61 (E): C 175.548 175.548 175.240 0.308 RESID 61 (E): CA 55.476 55.476 54.837 0.640 RESID 61 (E): CB 30.500 30.500 33.663 -3.163 RESID 61 (E): H 8.307 8.307 8.286 0.021 RESID 62 (A): N 122.750 122.750 123.205 -0.455 RESID 62 (A): HA 4.206 4.206 4.647 -0.441 RESID 62 (A): C 176.671 176.671 177.143 -0.472 RESID 62 (A): CA 51.810 51.810 51.434 0.376 RESID 62 (A): CB 21.206 21.206 20.363 0.843 RESID 62 (A): H 8.722 8.722 8.657 0.065 RESID 63 (Q): N 120.579 120.579 118.873 1.706 RESID 63 (Q): HA 3.886 3.886 3.937 -0.051 RESID 63 (Q): C 176.757 176.757 177.335 -0.578 RESID 63 (Q): CA 57.609 57.609 55.595 2.014 RESID 63 (Q): H 6.302 6.302 8.600 -2.298 RESID 64 (C): N 125.487 125.487 124.049 1.438 RESID 64 (C): HA 4.111 4.111 4.055 0.056 RESID 64 (C): C 174.972 174.972 176.697 -1.725 RESID 64 (C): CA 61.489 61.489 62.103 -0.614 RESID 64 (C): CB 27.582 27.582 26.547 1.035 RESID 64 (C): H 9.091 9.091 8.789 0.302 RESID 65 (D): N 120.298 120.298 119.874 0.424 RESID 65 (D): HA 4.399 4.399 4.432 -0.033 RESID 65 (D): C 179.000 179.000 178.717 0.283 RESID 65 (D): CA 58.132 58.132 57.497 0.635 RESID 65 (D): CB 41.223 41.223 40.339 0.884 RESID 65 (D): H 7.093 7.093 8.679 -1.586 RESID 66 (W): N 122.608 122.608 120.696 1.912 RESID 66 (W): HA 4.216 4.216 4.135 0.081 RESID 66 (W): C 176.930 176.930 177.648 -0.718 RESID 66 (W): CA 60.523 60.523 58.718 1.806 RESID 66 (W): CB 29.961 29.961 29.562 0.399 RESID 66 (W): H 7.394 7.394 7.652 -0.258 RESID 67 (D): N 118.860 118.860 118.867 -0.007 RESID 67 (D): HA 3.525 3.525 3.950 -0.425 RESID 67 (D): C 179.579 179.579 177.704 1.875 RESID 67 (D): CA 57.341 57.341 57.151 0.190 RESID 67 (D): CB 42.400 42.400 40.795 1.605 RESID 67 (D): H 8.087 8.087 7.980 0.107 RESID 68 (D): N 116.220 116.220 118.424 -2.204 RESID 68 (D): HA 4.356 4.356 4.447 -0.091 RESID 68 (D): C 176.873 176.873 176.893 -0.020 RESID 68 (D): CA 56.255 56.255 55.859 0.396 RESID 68 (D): CB 40.807 40.807 41.130 -0.323 RESID 68 (D): H 8.056 8.056 7.997 0.059 RESID 69 (F): N 120.493 120.493 117.810 2.683 RESID 69 (F): HA 4.363 4.363 4.299 0.064 RESID 69 (F): C 177.103 177.103 176.189 0.914 RESID 69 (F): CA 58.929 58.929 59.583 -0.654 RESID 69 (F): CB 41.530 41.530 39.996 1.534 RESID 69 (F): H 7.659 7.659 7.325 0.334 RESID 70 (F): N 122.293 122.293 119.702 2.591 RESID 70 (F): HA 5.018 5.018 4.256 0.762 RESID 70 (F): C 174.396 174.396 174.616 -0.220 RESID 70 (F): CA 59.123 59.123 61.851 -2.728 RESID 70 (F): CB 34.755 34.755 35.432 -0.677 RESID 70 (F): H 8.197 8.197 8.220 -0.023 RESID 71 (P): HA 4.398 4.398 4.545 -0.147 RESID 71 (P): C 179.118 179.118 177.308 1.810 RESID 71 (P): CA 66.367 66.367 64.912 1.455 RESID 71 (P): CB 30.930 30.930 31.023 -0.093 RESID 72 (T): N 114.461 114.461 113.193 1.268 RESID 72 (T): HA 3.816 3.816 4.271 -0.455 RESID 72 (T): C 176.498 176.498 176.509 -0.011 RESID 72 (T): CA 65.803 65.803 64.122 1.681 RESID 72 (T): CB 67.203 67.203 68.894 -1.691 RESID 72 (T): H 7.534 7.534 7.789 -0.255 RESID 73 (L): N 124.812 124.812 124.243 0.569 RESID 73 (L): HA 4.090 4.090 4.092 -0.002 RESID 73 (L): C 177.996 177.996 177.861 0.135 RESID 73 (L): CA 58.151 58.151 58.236 -0.085 RESID 73 (L): CB 43.786 43.786 41.943 1.843 RESID 73 (L): H 8.123 8.123 8.150 -0.027 RESID 74 (E): N 111.877 111.877 117.167 -5.290 RESID 74 (E): HA 3.825 3.825 4.115 -0.290 RESID 74 (E): C 176.930 176.930 177.845 -0.915 RESID 74 (E): CA 57.675 57.675 58.555 -0.880 RESID 74 (E): CB 30.021 30.021 28.793 1.228 RESID 74 (E): H 7.933 7.933 8.404 -0.471 RESID 75 (E): N 116.571 116.571 118.379 -1.808 RESID 75 (E): HA 4.347 4.347 4.192 0.155 RESID 75 (E): C 177.045 177.045 176.626 0.419 RESID 75 (E): CA 56.026 56.026 56.447 -0.421 RESID 75 (E): CB 30.509 30.509 30.029 0.480 RESID 75 (E): H 7.659 7.659 7.795 -0.136 RESID 76 (I): N 123.080 123.080 120.662 2.418 RESID 76 (I): HA 3.777 3.777 3.798 -0.021 RESID 76 (I): C 174.656 174.656 174.951 -0.295 RESID 76 (I): CA 62.074 62.074 60.932 1.141 RESID 76 (I): CB 39.005 39.005 38.405 0.600 RESID 76 (I): H 7.468 7.468 7.300 0.168 RESID 77 (D): N 126.540 126.540 126.313 0.227 RESID 77 (D): HA 4.813 4.813 4.546 0.267 RESID 77 (D): C 176.614 176.614 175.443 1.171 RESID 77 (D): CA 53.141 53.141 54.006 -0.865 RESID 77 (D): CB 40.865 40.865 42.282 -1.417 RESID 77 (D): H 8.605 8.605 8.251 0.354 RESID 78 (F): N 124.583 124.583 122.408 2.175 RESID 78 (F): HA 4.160 4.160 4.647 -0.487 RESID 78 (F): C 175.347 175.347 176.125 -0.778 RESID 78 (F): CA 59.142 59.142 56.871 2.271 RESID 78 (F): CB 40.168 40.168 39.664 0.504 RESID 78 (F): H 8.053 8.053 8.591 -0.538 RESID 79 (N): N 121.321 121.321 121.200 0.121 RESID 79 (N): HA 4.517 4.517 4.557 -0.040 RESID 79 (N): C 176.815 176.815 176.472 0.343 RESID 79 (N): CA 56.452 56.452 56.530 -0.078 RESID 79 (N): CB 38.739 38.739 38.891 -0.152 RESID 79 (N): H 8.695 8.695 8.384 0.311 RESID 80 (G): N 114.150 114.150 104.499 9.651 RESID 80 (G): C 174.195 174.195 173.915 0.280 RESID 80 (G): CA 45.646 45.646 44.718 0.928 RESID 80 (G): H 8.646 8.646 8.491 0.155 RESID 81 (K): N 119.318 119.318 121.161 -1.843 RESID 81 (K): HA 5.037 5.037 4.938 0.099 RESID 81 (K): C 176.268 176.268 175.088 1.180 RESID 81 (K): CA 55.996 55.996 54.974 1.022 RESID 81 (K): CB 33.955 33.955 35.828 -1.873 RESID 81 (K): H 8.295 8.295 8.007 0.288 RESID 82 (L): N 127.000 127.000 123.191 3.809 RESID 82 (L): HA 5.230 5.230 5.284 -0.054 RESID 82 (L): C 175.347 175.347 175.783 -0.436 RESID 82 (L): CA 53.804 53.804 53.775 0.029 RESID 82 (L): CB 44.151 44.151 43.274 0.877 RESID 82 (L): H 8.407 8.407 8.541 -0.134 RESID 83 (V): N 121.665 121.665 121.302 0.363 RESID 83 (V): HA 5.840 5.840 5.116 0.724 RESID 83 (V): C 173.417 173.417 174.083 -0.666 RESID 83 (V): CA 59.202 59.202 60.213 -1.011 RESID 83 (V): CB 36.348 36.348 35.828 0.520 RESID 83 (V): H 8.960 8.960 9.072 -0.112 RESID 84 (A): N 128.017 128.017 127.534 0.483 RESID 84 (A): HA 5.333 5.333 5.710 -0.377 RESID 84 (A): C 175.231 175.231 175.797 -0.566 RESID 84 (A): CA 50.428 50.428 49.651 0.777 RESID 84 (A): CB 24.128 24.128 23.100 1.028 RESID 84 (A): H 9.021 9.021 8.968 0.053 RESID 85 (L): N 124.220 124.220 121.611 2.609 RESID 85 (L): HA 5.612 5.612 5.648 -0.036 RESID 85 (L): C 174.454 174.454 176.014 -1.560 RESID 85 (L): CA 52.973 52.973 53.356 -0.383 RESID 85 (L): CB 45.912 45.912 44.906 1.006 RESID 85 (L): H 11.134 11.134 8.509 2.625 RESID 86 (F): N 114.461 114.461 118.212 -3.751 RESID 86 (F): HA 5.222 5.222 5.237 -0.015 RESID 86 (F): C 173.619 173.619 173.958 -0.339 RESID 86 (F): CA 54.678 54.678 54.985 -0.307 RESID 86 (F): CB 42.980 42.980 41.882 1.098 RESID 86 (F): H 8.829 8.829 9.033 -0.204 RESID 87 (G): N 104.437 104.437 105.904 -1.467 RESID 87 (G): C 170.423 170.423 171.699 -1.276 RESID 87 (G): CA 45.930 45.930 45.266 0.664 RESID 87 (G): H 8.496 8.496 8.895 -0.399 RESID 88 (C): N 114.166 114.166 118.986 -4.820 RESID 88 (C): HA 6.003 6.003 5.396 0.607 RESID 88 (C): C 174.425 174.425 174.051 0.374 RESID 88 (C): CA 56.538 56.538 57.282 -0.744 RESID 88 (C): CB 31.301 31.301 31.438 -0.137 RESID 88 (C): H 5.354 5.354 8.060 -2.706 RESID 89 (G): N 109.463 109.463 109.639 -0.176 RESID 89 (G): C 173.187 173.187 171.392 1.795 RESID 89 (G): CA 46.443 46.443 44.946 1.497 RESID 89 (G): H 8.404 8.404 8.236 0.168 RESID 90 (D): N 123.090 123.090 118.375 4.715 RESID 90 (D): HA 5.799 5.799 4.918 0.881 RESID 90 (D): C 176.095 176.095 174.933 1.162 RESID 90 (D): CA 52.553 52.553 53.557 -1.004 RESID 90 (D): CB 43.255 43.255 43.675 -0.420 RESID 90 (D): H 8.698 8.698 8.587 0.111 RESID 91 (Q): N 123.780 123.780 122.567 1.213 RESID 91 (Q): HA 3.696 3.696 4.206 -0.510 RESID 91 (Q): C 173.639 173.639 175.668 -2.029 RESID 91 (Q): CA 57.060 57.060 54.701 2.359 RESID 91 (Q): CB 29.441 29.441 28.807 0.634 RESID 91 (Q): H 9.675 9.675 8.531 1.144 RESID 92 (E): N 118.631 118.631 119.339 -0.708 RESID 92 (E): HA 4.591 4.591 4.323 0.268 RESID 92 (E): C 177.247 177.247 176.499 0.748 RESID 92 (E): CA 57.336 57.336 57.912 -0.576 RESID 92 (E): CB 30.770 30.770 30.810 -0.040 RESID 92 (E): H 8.396 8.396 8.265 0.131 RESID 93 (D): N 120.889 120.889 118.045 2.844 RESID 93 (D): HA 4.282 4.282 4.661 -0.379 RESID 93 (D): C 175.986 175.986 177.106 -1.120 RESID 93 (D): CA 55.425 55.425 54.848 0.577 RESID 93 (D): CB 40.250 40.250 42.631 -2.381 RESID 93 (D): H 7.779 7.779 8.690 -0.911 RESID 94 (Y): N 117.028 117.028 119.988 -2.960 RESID 94 (Y): HA 4.685 4.685 4.787 -0.102 RESID 94 (Y): C 175.519 175.519 177.072 -1.553 RESID 94 (Y): CA 56.379 56.379 57.841 -1.462 RESID 94 (Y): CB 36.842 36.842 37.638 -0.796 RESID 94 (Y): H 6.693 6.693 8.566 -1.873 RESID 95 (A): N 121.950 121.950 122.975 -1.025 RESID 95 (A): HA 4.156 4.156 4.103 0.053 RESID 95 (A): C 179.723 179.723 178.094 1.629 RESID 95 (A): CA 55.923 55.923 54.700 1.223 RESID 95 (A): CB 20.555 20.555 18.542 2.013 RESID 95 (A): H 6.962 6.962 8.427 -1.465 RESID 96 (E): N 115.884 115.884 115.743 0.141 RESID 96 (E): HA 4.306 4.306 4.586 -0.280 RESID 96 (E): C 174.684 174.684 175.969 -1.285 RESID 96 (E): CA 56.985 56.985 56.456 0.529 RESID 96 (E): CB 29.176 29.176 29.384 -0.208 RESID 96 (E): H 9.327 9.327 8.729 0.598 RESID 97 (Y): N 121.836 121.836 117.381 4.455 RESID 97 (Y): HA 5.409 5.409 4.864 0.545 RESID 97 (Y): C 179.953 179.953 174.478 5.475 RESID 97 (Y): CA 56.442 56.442 56.296 0.146 RESID 97 (Y): CB 41.292 41.292 38.994 2.298 RESID 97 (Y): H 8.175 8.175 8.289 -0.114 RESID 98 (F): N 124.580 124.580 124.270 0.310 RESID 98 (F): HA 5.137 5.137 4.568 0.569 RESID 98 (F): C 174.742 174.742 175.932 -1.190 RESID 98 (F): CA 58.663 58.663 59.155 -0.492 RESID 98 (F): CB 38.655 38.655 39.295 -0.641 RESID 98 (F): H 7.889 7.889 7.896 -0.007 RESID 99 (C): N 120.329 120.329 123.567 -3.238 RESID 99 (C): HA 3.652 3.652 3.700 -0.048 RESID 99 (C): C 175.087 175.087 175.488 -0.401 RESID 99 (C): CA 62.876 62.876 60.225 2.651 RESID 99 (C): CB 24.000 24.000 25.151 -1.151 RESID 99 (C): H 8.617 8.617 8.825 -0.208 RESID 100 (D): N 116.705 116.705 121.904 -5.199 RESID 100 (D): HA 3.945 3.945 4.235 -0.290 RESID 100 (D): C 178.888 178.888 176.946 1.942 RESID 100 (D): CA 58.128 58.128 57.339 0.789 RESID 100 (D): CB 41.950 41.950 41.294 0.656 RESID 100 (D): H 7.104 7.104 8.094 -0.990 RESID 101 (A): N 118.631 118.631 120.695 -2.064 RESID 101 (A): HA 4.151 4.151 4.311 -0.160 RESID 101 (A): C 178.600 178.600 178.843 -0.243 RESID 101 (A): CA 54.397 54.397 53.760 0.637 RESID 101 (A): CB 18.810 18.810 18.782 0.028 RESID 101 (A): H 8.716 8.716 7.596 1.120 RESID 102 (L): N 115.083 115.083 118.884 -3.801 RESID 102 (L): HA 3.614 3.614 3.999 -0.385 RESID 102 (L): C 179.573 179.573 178.778 0.795 RESID 102 (L): CA 57.844 57.844 57.074 0.770 RESID 102 (L): CB 42.714 42.714 41.835 0.879 RESID 102 (L): H 7.171 7.171 7.739 -0.568 RESID 103 (G): N 104.501 104.501 103.933 0.568 RESID 103 (G): C 175.145 175.145 175.121 0.024 RESID 103 (G): CA 46.708 46.708 46.899 -0.191 RESID 103 (G): H 7.365 7.365 7.841 -0.476 RESID 104 (T): N 118.860 118.860 118.504 0.356 RESID 104 (T): HA 3.737 3.737 3.889 -0.152 RESID 104 (T): C 176.354 176.354 176.070 0.284 RESID 104 (T): CA 65.799 65.799 65.809 -0.010 RESID 104 (T): CB 67.961 67.961 68.699 -0.738 RESID 104 (T): H 7.343 7.343 7.530 -0.187 RESID 105 (I): N 118.663 118.663 120.742 -2.079 RESID 105 (I): HA 3.504 3.504 3.632 -0.128 RESID 105 (I): C 177.391 177.391 176.985 0.406 RESID 105 (I): CA 65.550 65.550 64.482 1.068 RESID 105 (I): CB 37.750 37.750 37.573 0.177 RESID 105 (I): H 7.589 7.589 7.316 0.273 RESID 106 (R): N 126.041 126.041 120.697 5.344 RESID 106 (R): HA 3.580 3.580 3.823 -0.243 RESID 106 (R): C 176.614 176.614 178.011 -1.397 RESID 106 (R): CA 60.267 60.267 60.056 0.211 RESID 106 (R): CB 27.316 27.316 29.896 -2.580 RESID 106 (R): H 7.307 7.307 7.787 -0.480 RESID 107 (D): N 117.480 117.480 117.060 0.420 RESID 107 (D): HA 4.348 4.348 4.470 -0.122 RESID 107 (D): C 177.189 177.189 177.851 -0.662 RESID 107 (D): CA 56.500 56.500 56.941 -0.441 RESID 107 (D): CB 39.674 39.674 40.738 -1.064 RESID 107 (D): H 8.202 8.202 7.993 0.209 RESID 108 (I): N 117.715 117.715 118.131 -0.416 RESID 108 (I): HA 3.856 3.856 3.994 -0.138 RESID 108 (I): C 178.427 178.427 177.748 0.679 RESID 108 (I): CA 63.977 63.977 63.564 0.413 RESID 108 (I): CB 39.451 39.451 39.080 0.371 RESID 108 (I): H 7.107 7.107 7.430 -0.323 RESID 109 (I): N 111.534 111.534 118.358 -6.824 RESID 109 (I): HA 3.735 3.735 3.907 -0.172 RESID 109 (I): C 177.305 177.305 177.185 0.120 RESID 109 (I): CA 64.605 64.605 64.392 0.213 RESID 109 (I): CB 37.411 37.411 37.730 -0.319 RESID 109 (I): H 7.501 7.501 8.371 -0.870 RESID 110 (E): N 127.123 127.123 122.908 4.215 RESID 110 (E): HA 4.298 4.298 4.270 0.028 RESID 110 (E): C 177.391 177.391 177.147 0.244 RESID 110 (E): CA 62.331 62.331 60.437 1.894 RESID 110 (E): CB 27.848 27.848 28.491 -0.643 RESID 110 (E): H 8.867 8.867 8.660 0.207 RESID 111 (P): HA 4.616 4.616 4.342 0.274 RESID 111 (P): C 177.417 177.417 177.953 -0.536 RESID 111 (P): CA 65.235 65.235 64.882 0.353 RESID 111 (P): CB 31.035 31.035 31.206 -0.171 RESID 112 (R): N 114.612 114.612 116.525 -1.913 RESID 112 (R): HA 4.568 4.568 4.440 0.128 RESID 112 (R): C 175.792 175.792 176.754 -0.962 RESID 112 (R): CA 55.741 55.741 55.103 0.638 RESID 112 (R): CB 30.504 30.504 29.682 0.822 RESID 112 (R): H 6.542 6.542 7.641 -1.099 RESID 113 (G): N 106.474 106.474 106.598 -0.124 RESID 113 (G): C 174.347 174.347 173.892 0.455 RESID 113 (G): CA 45.640 45.640 45.210 0.430 RESID 113 (G): H 7.845 7.845 8.251 -0.406 RESID 114 (A): N 122.280 122.280 123.491 -1.211 RESID 114 (A): HA 4.279 4.279 4.729 -0.450 RESID 114 (A): C 176.785 176.785 177.256 -0.471 RESID 114 (A): CA 53.391 53.391 52.411 0.980 RESID 114 (A): CB 19.612 19.612 19.527 0.085 RESID 114 (A): H 7.535 7.535 7.963 -0.428 RESID 115 (T): N 120.909 120.909 119.847 1.062 RESID 115 (T): HA 4.478 4.478 4.602 -0.124 RESID 115 (T): C 172.963 172.963 173.450 -0.487 RESID 115 (T): CA 62.825 62.825 63.360 -0.535 RESID 115 (T): CB 69.501 69.501 69.412 0.089 RESID 115 (T): H 7.902 7.902 8.652 -0.750 RESID 116 (I): N 129.162 129.162 128.066 1.096 RESID 116 (I): HA 5.297 5.297 5.223 0.074 RESID 116 (I): C 177.056 177.056 175.610 1.446 RESID 116 (I): CA 60.523 60.523 59.923 0.600 RESID 116 (I): CB 38.300 38.300 40.031 -1.731 RESID 116 (I): H 8.784 8.784 8.617 0.167 RESID 117 (V): N 122.981 122.981 121.591 1.390 RESID 117 (V): HA 4.594 4.594 4.755 -0.161 RESID 117 (V): C 175.190 175.190 176.044 -0.854 RESID 117 (V): CA 58.929 58.929 59.266 -0.336 RESID 117 (V): CB 32.364 32.364 34.513 -2.148 RESID 117 (V): H 8.812 8.812 8.859 -0.047 RESID 118 (G): N 108.558 108.558 108.932 -0.374 RESID 118 (G): C 175.792 175.792 174.628 1.164 RESID 118 (G): CA 47.746 47.746 45.426 2.320 RESID 118 (G): H 9.297 9.297 8.813 0.484 RESID 119 (H): N 118.402 118.402 116.943 1.459 RESID 119 (H): HA 4.772 4.772 4.741 0.031 RESID 119 (H): C 175.866 175.866 173.968 1.898 RESID 119 (H): CA 55.602 55.602 55.383 0.219 RESID 119 (H): CB 28.856 28.856 30.019 -1.163 RESID 119 (H): H 8.901 8.901 8.180 0.721 RESID 120 (W): N 124.300 124.300 123.460 0.840 RESID 120 (W): HA 6.293 6.293 5.229 1.064 RESID 120 (W): C 173.113 173.113 173.827 -0.714 RESID 120 (W): CA 53.504 53.504 54.079 -0.575 RESID 120 (W): CB 35.286 35.286 32.806 2.479 RESID 120 (W): H 8.455 8.455 8.914 -0.459 RESID 121 (P): HA 4.597 4.597 4.331 0.266 RESID 121 (P): C 176.243 176.243 177.054 -0.811 RESID 121 (P): CA 63.450 63.450 62.569 0.881 RESID 121 (P): CB 32.097 32.097 32.525 -0.428 RESID 122 (T): N 110.568 110.568 111.753 -1.185 RESID 122 (T): HA 4.232 4.232 4.279 -0.047 RESID 122 (T): C 176.424 176.424 175.567 0.857 RESID 122 (T): CA 62.079 62.079 63.168 -1.089 RESID 122 (T): CB 68.758 68.758 69.144 -0.386 RESID 122 (T): H 7.560 7.560 8.546 -0.986 RESID 123 (A): N 126.038 126.038 123.631 2.407 RESID 123 (A): HA 4.269 4.269 3.953 0.316 RESID 123 (A): C 178.862 178.862 177.639 1.223 RESID 123 (A): CA 53.882 53.882 52.648 1.234 RESID 123 (A): CB 18.284 18.284 17.265 1.019 RESID 123 (A): H 7.144 7.144 8.145 -1.001 RESID 124 (G): N 111.468 111.468 106.562 4.906 RESID 124 (G): C 173.775 173.775 174.542 -0.767 RESID 124 (G): CA 45.381 45.381 45.090 0.291 RESID 124 (G): H 9.058 9.058 7.961 1.097 RESID 125 (Y): N 119.088 119.088 118.211 0.877 RESID 125 (Y): HA 4.942 4.942 4.377 0.565 RESID 125 (Y): C 175.581 175.581 175.321 0.260 RESID 125 (Y): CA 56.762 56.762 56.882 -0.120 RESID 125 (Y): CB 40.550 40.550 39.081 1.469 RESID 125 (Y): H 8.008 8.008 8.124 -0.116 RESID 126 (H): N 121.799 121.799 119.284 2.515 RESID 126 (H): HA 5.013 5.013 4.280 0.733 RESID 126 (H): C 171.969 171.969 173.579 -1.610 RESID 126 (H): CA 54.147 54.147 54.954 -0.807 RESID 126 (H): CB 28.387 28.387 29.956 -1.569 RESID 126 (H): H 9.512 9.512 8.197 1.315 RESID 127 (F): N 117.258 117.258 120.042 -2.784 RESID 127 (F): HA 4.923 4.923 4.277 0.646 RESID 127 (F): C 172.722 172.722 176.893 -4.171 RESID 127 (F): CA 55.300 55.300 57.281 -1.981 RESID 127 (F): CB 39.754 39.754 39.801 -0.047 RESID 127 (F): H 7.397 7.397 7.438 -0.041 RESID 128 (E): N 120.484 120.484 120.600 -0.116 RESID 128 (E): HA 4.363 4.363 4.082 0.281 RESID 128 (E): C 176.033 176.033 176.191 -0.158 RESID 128 (E): CA 57.068 57.068 58.633 -1.565 RESID 128 (E): CB 31.832 31.832 30.187 1.645 RESID 128 (E): H 8.492 8.492 8.868 -0.376 RESID 129 (A): N 123.500 123.500 121.191 2.309 RESID 129 (A): HA 4.698 4.698 4.806 -0.108 RESID 129 (A): C 174.016 174.016 175.614 -1.598 RESID 129 (A): CA 52.454 52.454 51.807 0.647 RESID 129 (A): CB 22.003 22.003 21.602 0.401 RESID 129 (A): H 9.155 9.155 8.196 0.959 RESID 130 (S): N 110.807 110.807 121.029 -10.222 RESID 130 (S): HA 4.942 4.942 4.836 0.106 RESID 130 (S): C 176.665 176.665 175.150 1.515 RESID 130 (S): CA 57.471 57.471 58.719 -1.248 RESID 130 (S): CB 67.205 67.205 63.598 3.607 RESID 130 (S): H 8.101 8.101 8.755 -0.654 RESID 131 (K): N 129.963 129.963 125.856 4.107 RESID 131 (K): HA 4.449 4.449 4.565 -0.116 RESID 131 (K): C 176.533 176.533 177.591 -1.058 RESID 131 (K): CA 56.900 56.900 55.813 1.087 RESID 131 (K): CB 32.629 32.629 32.956 -0.327 RESID 131 (K): H 9.690 9.690 8.477 1.213 RESID 132 (G): N 107.870 107.870 107.589 0.281 RESID 132 (G): C 173.354 173.354 173.863 -0.509 RESID 132 (G): CA 45.646 45.646 45.136 0.510 RESID 132 (G): H 9.187 9.187 7.734 1.453 RESID 133 (L): N 119.088 119.088 118.955 0.133 RESID 133 (L): HA 4.643 4.643 4.261 0.382 RESID 133 (L): C 177.748 177.748 176.743 1.005 RESID 133 (L): CA 55.476 55.476 55.843 -0.367 RESID 133 (L): CB 40.504 40.504 42.205 -1.701 RESID 133 (L): H 7.098 7.098 7.473 -0.375 RESID 134 (A): N 125.720 125.720 126.583 -0.863 RESID 134 (A): HA 4.237 4.237 4.523 -0.286 RESID 134 (A): C 176.695 176.695 176.955 -0.260 RESID 134 (A): CA 52.288 52.288 52.299 -0.011 RESID 134 (A): CB 19.612 19.612 21.147 -1.535 RESID 134 (A): H 9.154 9.154 8.904 0.250 RESID 135 (D): N 114.952 114.952 117.321 -2.369 RESID 135 (D): HA 4.529 4.529 4.833 -0.304 RESID 135 (D): C 175.130 175.130 175.389 -0.259 RESID 135 (D): CA 52.960 52.960 53.246 -0.286 RESID 135 (D): CB 40.528 40.528 43.740 -3.212 RESID 135 (D): H 8.299 8.299 7.854 0.446 RESID 136 (D): N 114.870 114.870 121.318 -6.448 RESID 136 (D): HA 4.335 4.335 4.406 -0.071 RESID 136 (D): C 176.303 176.303 176.412 -0.109 RESID 136 (D): CA 57.844 57.844 56.526 1.318 RESID 136 (D): CB 40.864 40.864 40.989 -0.125 RESID 136 (D): H 8.433 8.433 8.753 -0.320 RESID 137 (D): N 113.709 113.709 115.428 -1.719 RESID 137 (D): HA 4.831 4.831 4.687 0.144 RESID 137 (D): C 176.514 176.514 175.270 1.244 RESID 137 (D): CA 53.317 53.317 54.132 -0.815 RESID 137 (D): CB 42.458 42.458 42.316 0.142 RESID 137 (D): H 8.232 8.232 8.223 0.009 RESID 138 (H): N 117.829 117.829 118.492 -0.663 RESID 138 (H): HA 5.282 5.282 5.054 0.228 RESID 138 (H): C 175.130 175.130 173.912 1.218 RESID 138 (H): CA 56.599 56.599 55.213 1.386 RESID 138 (H): CB 32.000 32.000 32.878 -0.878 RESID 138 (H): H 7.764 7.764 7.866 -0.102 RESID 139 (F): N 123.553 123.553 121.898 1.655 RESID 139 (F): HA 5.019 5.019 4.687 0.332 RESID 139 (F): C 177.477 177.477 177.117 0.360 RESID 139 (F): CA 58.559 58.559 59.031 -0.472 RESID 139 (F): CB 42.872 42.872 39.714 3.158 RESID 139 (F): H 9.955 9.955 9.708 0.247 RESID 140 (V): N 119.420 119.420 121.168 -1.748 RESID 140 (V): HA 3.678 3.678 4.074 -0.397 RESID 140 (V): C 173.023 173.023 175.261 -2.238 RESID 140 (V): CA 62.117 62.117 63.296 -1.179 RESID 140 (V): CB 32.536 32.536 32.252 0.284 RESID 140 (V): H 9.178 9.178 8.929 0.249 RESID 141 (G): N 105.680 105.680 103.911 1.769 RESID 141 (G): C 171.284 171.284 172.398 -1.114 RESID 141 (G): CA 44.721 44.721 43.941 0.780 RESID 141 (G): H 6.837 6.837 7.479 -0.642 RESID 142 (L): N 118.516 118.516 121.701 -3.185 RESID 142 (L): HA 3.047 3.047 3.814 -0.767 RESID 142 (L): C 173.725 173.725 174.842 -1.117 RESID 142 (L): CA 55.704 55.704 54.222 1.482 RESID 142 (L): CB 38.739 38.739 40.641 -1.902 RESID 142 (L): H 7.423 7.423 7.552 -0.129 RESID 143 (A): N 128.382 128.382 130.338 -1.956 RESID 143 (A): HA 4.474 4.474 4.527 -0.053 RESID 143 (A): C 175.685 175.685 175.546 0.139 RESID 143 (A): CA 49.631 49.631 50.377 -0.746 RESID 143 (A): CB 19.847 19.847 19.523 0.324 RESID 143 (A): H 5.414 5.414 7.915 -2.501 RESID 144 (I): N 126.754 126.754 123.121 3.633 RESID 144 (I): HA 4.315 4.315 4.432 -0.117 RESID 144 (I): C 173.725 173.725 173.648 0.077 RESID 144 (I): CA 56.721 56.721 60.200 -3.479 RESID 144 (I): CB 37.630 37.630 41.485 -3.855 RESID 144 (I): H 8.849 8.849 8.178 0.671 RESID 145 (D): N 125.518 125.518 127.403 -1.885 RESID 145 (D): HA 5.796 5.796 4.715 1.081 RESID 145 (D): C 176.830 176.830 173.933 2.897 RESID 145 (D): CA 52.553 52.553 54.294 -1.741 RESID 145 (D): CB 43.502 43.502 43.682 -0.180 RESID 145 (D): H 8.088 8.088 8.500 -0.412 RESID 146 (E): N 125.475 125.475 121.784 3.691 RESID 146 (E): HA 4.663 4.663 4.582 0.081 RESID 146 (E): C 177.132 177.132 175.204 1.928 RESID 146 (E): CA 56.273 56.273 56.811 -0.538 RESID 146 (E): CB 32.250 32.250 32.295 -0.045 RESID 146 (E): H 8.390 8.390 8.239 0.151 RESID 147 (D): N 120.137 120.137 119.466 0.671 RESID 147 (D): HA 4.567 4.567 4.631 -0.064 RESID 147 (D): C 178.126 178.126 175.059 3.067 RESID 147 (D): CA 58.001 58.001 54.386 3.615 RESID 147 (D): CB 43.250 43.250 41.424 1.826 RESID 147 (D): H 8.599 8.599 7.730 0.869 RESID 148 (R): N 115.655 115.655 125.030 -9.375 RESID 148 (R): HA 4.698 4.698 3.912 0.786 RESID 148 (R): C 177.704 177.704 175.086 2.618 RESID 148 (R): CA 52.960 52.960 57.026 -4.066 RESID 148 (R): CB 30.814 30.814 28.909 1.905 RESID 148 (R): H 9.762 9.762 8.794 0.968 RESID 149 (Q): N 116.313 116.313 115.722 0.591 RESID 149 (Q): HA 5.299 5.299 3.989 1.310 RESID 149 (Q): C 175.142 175.142 173.695 1.447 RESID 149 (Q): CA 53.401 53.401 55.897 -2.496 RESID 149 (Q): CB 30.841 30.841 27.933 2.908 RESID 149 (Q): H 7.622 7.622 8.482 -0.860 RESID 150 (P): HA 4.681 4.681 4.518 0.163 RESID 150 (P): C 179.483 179.483 175.853 3.630 RESID 150 (P): CA 65.326 65.326 62.744 2.582 RESID 150 (P): CB 30.652 30.652 32.034 -1.382 RESID 151 (E): N 122.981 122.981 118.751 4.230 RESID 151 (E): HA 4.401 4.401 4.368 0.033 RESID 151 (E): C 177.041 177.041 176.261 0.780 RESID 151 (E): CA 58.398 58.398 56.399 1.999 RESID 151 (E): CB 27.582 27.582 30.568 -2.986 RESID 151 (E): H 10.520 10.520 8.389 2.131 RESID 152 (L): N 120.119 120.119 121.041 -0.922 RESID 152 (L): HA 4.691 4.691 4.743 -0.052 RESID 152 (L): C 177.222 177.222 176.900 0.322 RESID 152 (L): CA 54.309 54.309 54.171 0.138 RESID 152 (L): CB 41.935 41.935 41.105 0.830 RESID 152 (L): H 7.589 7.589 8.310 -0.721 RESID 153 (T): N 119.637 119.637 117.103 2.534 RESID 153 (T): HA 3.592 3.592 3.871 -0.279 RESID 153 (T): C 174.178 174.178 176.037 -1.859 RESID 153 (T): CA 67.960 67.960 66.757 1.203 RESID 153 (T): CB 69.023 69.023 68.634 0.389 RESID 153 (T): H 7.469 7.469 7.952 -0.483 RESID 154 (A): N 123.665 123.665 122.072 1.593 RESID 154 (A): HA 3.888 3.888 4.230 -0.342 RESID 154 (A): C 180.417 180.417 179.314 1.103 RESID 154 (A): CA 56.538 56.538 54.527 2.011 RESID 154 (A): CB 17.222 17.222 18.328 -1.106 RESID 154 (A): H 9.077 9.077 8.510 0.567 RESID 155 (E): N 119.661 119.661 119.062 0.599 RESID 155 (E): HA 4.252 4.252 4.010 0.242 RESID 155 (E): C 178.518 178.518 179.125 -0.607 RESID 155 (E): CA 58.818 58.818 58.908 -0.090 RESID 155 (E): CB 29.707 29.707 28.967 0.740 RESID 155 (E): H 8.647 8.647 8.617 0.030 RESID 156 (R): N 120.739 120.739 120.140 0.599 RESID 156 (R): HA 4.218 4.218 4.071 0.147 RESID 156 (R): C 177.252 177.252 178.987 -1.735 RESID 156 (R): CA 60.469 60.469 59.176 1.292 RESID 156 (R): CB 31.023 31.023 30.196 0.827 RESID 156 (R): H 8.129 8.129 8.157 -0.028 RESID 157 (V): N 117.372 117.372 119.361 -1.989 RESID 157 (V): HA 3.319 3.319 3.570 -0.251 RESID 157 (V): C 177.192 177.192 177.767 -0.575 RESID 157 (V): CA 67.400 67.400 66.429 0.971 RESID 157 (V): CB 31.832 31.832 31.215 0.618 RESID 157 (V): H 8.578 8.578 8.057 0.521 RESID 158 (E): N 118.631 118.631 121.647 -3.016 RESID 158 (E): HA 4.197 4.197 4.214 -0.017 RESID 158 (E): C 179.995 179.995 179.269 0.726 RESID 158 (E): CA 59.738 59.738 59.627 0.111 RESID 158 (E): CB 29.177 29.177 29.489 -0.312 RESID 158 (E): H 8.046 8.046 8.233 -0.187 RESID 159 (K): N 118.860 118.860 118.563 0.297 RESID 159 (K): HA 4.186 4.186 4.203 -0.017 RESID 159 (K): C 179.844 179.844 179.326 0.518 RESID 159 (K): CA 59.995 59.995 58.587 1.408 RESID 159 (K): CB 33.692 33.692 32.099 1.593 RESID 159 (K): H 8.522 8.522 8.322 0.200 RESID 160 (W): N 125.100 125.100 121.776 3.324 RESID 160 (W): HA 4.370 4.370 4.450 -0.080 RESID 160 (W): C 178.006 178.006 177.799 0.207 RESID 160 (W): CA 62.814 62.814 61.048 1.766 RESID 160 (W): CB 28.792 28.792 29.370 -0.578 RESID 160 (W): H 9.076 9.076 7.910 1.166 RESID 161 (V): N 118.402 118.402 118.851 -0.449 RESID 161 (V): HA 3.370 3.370 3.081 0.289 RESID 161 (V): C 179.392 179.392 178.368 1.024 RESID 161 (V): CA 67.004 67.004 66.353 0.650 RESID 161 (V): CB 30.350 30.350 30.977 -0.627 RESID 161 (V): H 9.024 9.024 8.575 0.449 RESID 162 (K): N 123.209 123.209 119.380 3.829 RESID 162 (K): HA 4.002 4.002 3.887 0.115 RESID 162 (K): C 178.759 178.759 179.009 -0.250 RESID 162 (K): CA 60.372 60.372 59.883 0.489 RESID 162 (K): CB 32.364 32.364 32.012 0.352 RESID 162 (K): H 7.820 7.820 8.220 -0.400 RESID 163 (Q): N 121.722 121.722 117.795 3.927 RESID 163 (Q): HA 4.190 4.190 4.054 0.136 RESID 163 (Q): C 179.935 179.935 178.448 1.487 RESID 163 (Q): CA 59.726 59.726 58.169 1.557 RESID 163 (Q): CB 29.022 29.022 28.760 0.262 RESID 163 (Q): H 8.126 8.126 7.516 0.610 RESID 164 (I): N 114.390 114.390 117.656 -3.266 RESID 164 (I): HA 3.990 3.990 3.505 0.485 RESID 164 (I): C 178.156 178.156 177.617 0.539 RESID 164 (I): CA 65.176 65.176 64.602 0.574 RESID 164 (I): CB 37.678 37.678 37.014 0.665 RESID 164 (I): H 9.110 9.110 7.685 1.425 RESID 165 (S): N 119.660 119.660 116.973 2.687 RESID 165 (S): HA 3.976 3.976 4.013 -0.037 RESID 165 (S): C 176.438 176.438 176.732 -0.294 RESID 165 (S): CA 63.180 63.180 62.778 0.402 RESID 165 (S): CB 62.383 62.383 62.463 -0.080 RESID 165 (S): H 8.278 8.278 8.392 -0.114 RESID 166 (E): N 122.290 122.290 121.162 1.128 RESID 166 (E): HA 4.210 4.210 4.126 0.084 RESID 166 (E): C 179.965 179.965 179.387 0.578 RESID 166 (E): CA 59.195 59.195 59.054 0.140 RESID 166 (E): CB 29.244 29.244 29.572 -0.328 RESID 166 (E): H 7.345 7.345 7.642 -0.297 RESID 167 (E): N 120.787 120.787 119.828 0.959 RESID 167 (E): HA 3.939 3.939 3.991 -0.052 RESID 167 (E): C 178.518 178.518 178.247 0.271 RESID 167 (E): CA 60.000 60.000 58.699 1.302 RESID 167 (E): CB 30.800 30.800 29.601 1.199 RESID 167 (E): H 8.413 8.413 7.754 0.659 RESID 168 (L): N 115.420 115.420 116.275 -0.855 RESID 168 (L): HA 4.137 4.137 4.260 -0.123 RESID 168 (L): C 175.896 175.896 175.910 -0.014 RESID 168 (L): CA 54.780 54.780 54.560 0.220 RESID 168 (L): CB 43.300 43.300 42.166 1.134 RESID 168 (L): H 8.553 8.553 7.886 0.667 RESID 169 (H): N 113.347 113.347 112.368 0.979 RESID 169 (H): HA 4.351 4.351 4.193 0.158 RESID 169 (H): C 175.835 175.835 176.388 -0.553 RESID 169 (H): CA 56.273 56.273 57.415 -1.142 RESID 169 (H): CB 25.722 25.722 26.661 -0.939 RESID 169 (H): H 7.550 7.550 7.339 0.211 RESID 170 (L): N 117.250 117.250 118.787 -1.537 RESID 170 (L): HA 4.003 4.003 4.101 -0.098 RESID 170 (L): C 178.096 178.096 177.784 0.312 RESID 170 (L): CA 57.968 57.968 56.570 1.398 RESID 170 (L): CB 41.858 41.858 41.161 0.697 RESID 170 (L): H 8.069 8.069 7.928 0.141 RESID 171 (D): N 117.300 117.300 120.382 -3.082 RESID 171 (D): HA 4.335 4.335 4.214 0.121 RESID 171 (D): C 177.915 177.915 177.834 0.081 RESID 171 (D): CA 56.690 56.690 57.938 -1.248 RESID 171 (D): CB 40.060 40.060 40.744 -0.684 RESID 171 (D): H 8.732 8.732 8.580 0.152 RESID 172 (E): N 119.203 119.203 116.661 2.542 RESID 172 (E): HA 4.227 4.227 4.190 0.037 RESID 172 (E): C 178.277 178.277 177.416 0.861 RESID 172 (E): CA 58.132 58.132 57.769 0.363 RESID 172 (E): CB 30.000 30.000 29.733 0.267 RESID 172 (E): H 7.804 7.804 7.814 -0.010 RESID 173 (I): N 119.519 119.519 117.639 1.880 RESID 173 (I): HA 4.053 4.053 4.098 -0.045 RESID 173 (I): C 178.006 178.006 177.945 0.061 RESID 173 (I): CA 63.600 63.600 63.441 0.159 RESID 173 (I): CB 39.000 39.000 39.353 -0.353 RESID 173 (I): H 7.787 7.787 7.661 0.126 RESID 174 (L): N 121.260 121.260 117.797 3.463 RESID 174 (L): HA 4.286 4.286 4.308 -0.022 RESID 174 (L): C 177.704 177.704 177.383 0.321 RESID 174 (L): CA 56.273 56.273 57.300 -1.027 RESID 174 (L): CB 42.459 42.459 42.462 -0.003 RESID 174 (L): H 8.241 8.241 8.473 -0.232 RESID 175 (N): N 118.280 118.280 117.780 0.500 RESID 175 (N): HA 4.829 4.829 4.820 0.009 RESID 175 (N): C 173.846 173.846 174.732 -0.886 RESID 175 (N): CA 53.222 53.222 51.667 1.555 RESID 175 (N): CB 39.271 39.271 39.265 0.006 RESID 175 (N): H 7.883 7.883 8.035 -0.152 N HA C CA CB H RESID 3 (I): 2.030 0.146 -0.015 1.018 0.681 0.381 RESID 4 (T): -2.000 0.011 -1.194 0.413 -0.587 0.132 RESID 5 (G): 3.636 ----- -1.303 0.383 ----- -0.248 RESID 6 (I): 0.342 0.574 0.694 -1.266 -0.886 -0.210 RESID 7 (F): 1.038 0.082 -0.283 -0.361 -0.088 0.113 RESID 8 (F): -0.636 0.725 -3.179 -0.102 1.538 -0.275 RESID 9 (G): 0.248 ----- -0.015 0.461 ----- -0.331 RESID 10 (S): -1.025 0.089 0.348 0.178 -0.405 0.644 RESID 11 (D): -17.702 0.298 2.087 0.174 -1.169 2.296 RESID 12 (T): -2.132 0.456 -1.102 -2.661 -0.476 0.878 RESID 13 (G): 1.120 ----- 2.538 1.254 ----- -0.534 RESID 14 (N): 10.691 -0.021 1.718 2.051 -2.486 2.564 RESID 15 (T): 5.203 0.301 1.673 1.914 -0.658 3.371 RESID 16 (E): -0.827 -0.056 -1.228 0.283 0.153 -1.343 RESID 17 (N): -0.580 -0.147 0.863 0.955 -0.578 0.162 RESID 18 (I): -0.797 -0.072 -0.153 -0.568 -1.952 0.896 RESID 19 (A): 0.743 -0.234 -0.665 0.090 0.768 -0.239 RESID 20 (K): -2.460 -0.175 0.570 0.482 -0.213 -0.036 RESID 21 (M): 5.100 -0.094 0.568 0.474 1.712 0.221 RESID 22 (I): 1.929 -0.309 -0.016 0.346 0.106 0.469 RESID 23 (Q): -1.033 -0.377 -1.229 0.276 -0.781 -0.486 RESID 24 (K): 1.588 -0.108 -0.736 0.524 0.457 -0.421 RESID 25 (Q): 0.799 -0.083 0.704 0.285 -0.118 0.100 RESID 26 (L): 1.844 -0.105 0.449 1.122 0.094 0.398 RESID 27 (G): 3.868 ----- 0.320 -0.531 ----- 0.219 RESID 28 (K): 2.326 -0.018 -0.883 1.145 -0.091 0.221 RESID 29 (D): 0.418 0.024 -1.260 -1.165 -0.942 0.514 RESID 30 (V): 1.835 0.047 -0.151 0.031 -0.006 0.061 RESID 31 (A): 4.013 0.367 0.380 -0.230 1.065 -0.162 RESID 32 (D): 0.910 -0.127 0.742 0.644 -1.214 -0.359 RESID 33 (V): -0.316 -0.029 -0.593 0.211 -0.768 0.296 RESID 34 (H): 1.262 -0.320 -0.698 -0.922 -0.535 -0.094 RESID 35 (D): 5.013 -1.626 2.991 -0.306 -1.747 -0.003 RESID 36 (I): -20.118 -0.001 -1.750 -3.249 2.039 0.665 RESID 37 (A): -0.173 0.090 -0.483 -1.001 0.933 -0.518 RESID 38 (K): -2.031 0.377 -0.472 -2.766 0.469 -0.491 RESID 39 (S): -0.887 0.460 -2.150 -0.476 1.620 -0.464 RESID 40 (S): 3.333 0.139 -0.554 -0.538 2.026 1.148 RESID 41 (K): -1.263 -0.195 -0.763 0.824 1.026 0.186 RESID 42 (E): 0.024 -0.020 0.863 2.063 -0.615 0.290 RESID 43 (D): -0.678 0.055 0.128 0.917 -0.062 -0.156 RESID 44 (L): -0.222 -0.302 -0.349 2.385 0.252 -0.721 RESID 45 (E): -5.079 -0.353 -1.096 -0.355 0.949 -0.095 RESID 46 (A): -2.016 -0.027 -1.003 -0.031 0.213 -0.436 RESID 47 (Y): -0.781 0.174 -0.152 -1.456 1.745 -0.177 RESID 48 (D): 0.870 -0.089 -0.011 0.019 -1.802 0.969 RESID 49 (I): -0.432 0.225 0.746 0.030 -0.900 -0.377 RESID 50 (L): 2.633 0.188 -0.739 -0.626 1.768 0.161 RESID 51 (L): 0.600 0.668 0.694 -0.906 -0.841 0.133 RESID 52 (L): -1.529 0.205 -2.030 -0.418 -2.377 -0.096 RESID 53 (G): -1.229 ----- 3.201 0.205 ----- 0.034 RESID 54 (I): 2.697 1.120 ----- -0.465 1.186 0.799 RESID 55 (P): ----- 0.474 -1.433 -0.122 0.513 ----- RESID 56 (T): -5.267 -0.164 -2.380 -1.180 -0.669 -1.539 RESID 57 (W): 4.524 -1.858 -2.255 -0.209 2.001 0.007 RESID 58 (Y): -6.252 0.057 -1.229 0.470 -0.109 -2.450 RESID 59 (Y): -3.678 -0.465 -0.415 1.563 -2.183 0.021 RESID 60 (G): -2.051 ----- 0.848 1.306 ----- -0.005 RESID 61 (E): 2.215 -0.478 0.308 0.640 -3.163 0.021 RESID 62 (A): -0.455 -0.441 -0.472 0.376 0.843 0.065 RESID 63 (Q): 1.706 -0.051 -0.578 2.014 ----- -2.298 RESID 64 (C): 1.438 0.056 -1.725 -0.614 1.035 0.302 RESID 65 (D): 0.424 -0.033 0.283 0.635 0.884 -1.586 RESID 66 (W): 1.912 0.081 -0.718 1.806 0.399 -0.258 RESID 67 (D): -0.007 -0.425 1.875 0.190 1.605 0.107 RESID 68 (D): -2.204 -0.091 -0.020 0.396 -0.323 0.059 RESID 69 (F): 2.683 0.064 0.914 -0.654 1.534 0.334 RESID 70 (F): 2.591 0.762 -0.220 -2.728 -0.677 -0.023 RESID 71 (P): ----- -0.147 1.810 1.455 -0.093 ----- RESID 72 (T): 1.268 -0.455 -0.011 1.681 -1.691 -0.255 RESID 73 (L): 0.569 -0.002 0.135 -0.085 1.843 -0.027 RESID 74 (E): -5.290 -0.290 -0.915 -0.880 1.228 -0.471 RESID 75 (E): -1.808 0.155 0.419 -0.421 0.480 -0.136 RESID 76 (I): 2.418 -0.021 -0.295 1.141 0.600 0.168 RESID 77 (D): 0.227 0.267 1.171 -0.865 -1.417 0.354 RESID 78 (F): 2.175 -0.487 -0.778 2.271 0.504 -0.538 RESID 79 (N): 0.121 -0.040 0.343 -0.078 -0.152 0.311 RESID 80 (G): 9.651 ----- 0.280 0.928 ----- 0.155 RESID 81 (K): -1.843 0.099 1.180 1.022 -1.873 0.288 RESID 82 (L): 3.809 -0.054 -0.436 0.029 0.877 -0.134 RESID 83 (V): 0.363 0.724 -0.666 -1.011 0.520 -0.112 RESID 84 (A): 0.483 -0.377 -0.566 0.777 1.028 0.053 RESID 85 (L): 2.609 -0.036 -1.560 -0.383 1.006 2.625 RESID 86 (F): -3.751 -0.015 -0.339 -0.307 1.098 -0.204 RESID 87 (G): -1.467 ----- -1.276 0.664 ----- -0.399 RESID 88 (C): -4.820 0.607 0.374 -0.744 -0.137 -2.706 RESID 89 (G): -0.176 ----- 1.795 1.497 ----- 0.168 RESID 90 (D): 4.715 0.881 1.162 -1.004 -0.420 0.111 RESID 91 (Q): 1.213 -0.510 -2.029 2.359 0.634 1.144 RESID 92 (E): -0.708 0.268 0.748 -0.576 -0.040 0.131 RESID 93 (D): 2.844 -0.379 -1.120 0.577 -2.381 -0.911 RESID 94 (Y): -2.960 -0.102 -1.553 -1.462 -0.796 -1.873 RESID 95 (A): -1.025 0.053 1.629 1.223 2.013 -1.465 RESID 96 (E): 0.141 -0.280 -1.285 0.529 -0.208 0.598 RESID 97 (Y): 4.455 0.545 5.475 0.146 2.298 -0.114 RESID 98 (F): 0.310 0.569 -1.190 -0.492 -0.641 -0.007 RESID 99 (C): -3.238 -0.048 -0.401 2.651 -1.151 -0.208 RESID 100 (D): -5.199 -0.290 1.942 0.789 0.656 -0.990 RESID 101 (A): -2.064 -0.160 -0.243 0.637 0.028 1.120 RESID 102 (L): -3.801 -0.385 0.795 0.770 0.879 -0.568 RESID 103 (G): 0.568 ----- 0.024 -0.191 ----- -0.476 RESID 104 (T): 0.356 -0.152 0.284 -0.010 -0.738 -0.187 RESID 105 (I): -2.079 -0.128 0.406 1.068 0.177 0.273 RESID 106 (R): 5.344 -0.243 -1.397 0.211 -2.580 -0.480 RESID 107 (D): 0.420 -0.122 -0.662 -0.441 -1.064 0.209 RESID 108 (I): -0.416 -0.138 0.679 0.413 0.371 -0.323 RESID 109 (I): -6.824 -0.172 0.120 0.213 -0.319 -0.870 RESID 110 (E): 4.215 0.028 0.244 1.894 -0.643 0.207 RESID 111 (P): ----- 0.274 -0.536 0.353 -0.171 ----- RESID 112 (R): -1.913 0.128 -0.962 0.638 0.822 -1.099 RESID 113 (G): -0.124 ----- 0.455 0.430 ----- -0.406 RESID 114 (A): -1.211 -0.450 -0.471 0.980 0.085 -0.428 RESID 115 (T): 1.062 -0.124 -0.487 -0.535 0.089 -0.750 RESID 116 (I): 1.096 0.074 1.446 0.600 -1.731 0.167 RESID 117 (V): 1.390 -0.161 -0.854 -0.336 -2.148 -0.047 RESID 118 (G): -0.374 ----- 1.164 2.320 ----- 0.484 RESID 119 (H): 1.459 0.031 1.898 0.219 -1.163 0.721 RESID 120 (W): 0.840 1.064 -0.714 -0.575 2.479 -0.459 RESID 121 (P): ----- 0.266 -0.811 0.881 -0.428 ----- RESID 122 (T): -1.185 -0.047 0.857 -1.089 -0.386 -0.986 RESID 123 (A): 2.407 0.316 1.223 1.234 1.019 -1.001 RESID 124 (G): 4.906 ----- -0.767 0.291 ----- 1.097 RESID 125 (Y): 0.877 0.565 0.260 -0.120 1.469 -0.116 RESID 126 (H): 2.515 0.733 -1.610 -0.807 -1.569 1.315 RESID 127 (F): -2.784 0.646 -4.171 -1.981 -0.047 -0.041 RESID 128 (E): -0.116 0.281 -0.158 -1.565 1.645 -0.376 RESID 129 (A): 2.309 -0.108 -1.598 0.647 0.401 0.959 RESID 130 (S): -10.222 0.106 1.515 -1.248 3.607 -0.654 RESID 131 (K): 4.107 -0.116 -1.058 1.087 -0.327 1.213 RESID 132 (G): 0.281 ----- -0.509 0.510 ----- 1.453 RESID 133 (L): 0.133 0.382 1.005 -0.367 -1.701 -0.375 RESID 134 (A): -0.863 -0.286 -0.260 -0.011 -1.535 0.250 RESID 135 (D): -2.369 -0.304 -0.259 -0.286 -3.212 0.446 RESID 136 (D): -6.448 -0.071 -0.109 1.318 -0.125 -0.320 RESID 137 (D): -1.719 0.144 1.244 -0.815 0.142 0.009 RESID 138 (H): -0.663 0.228 1.218 1.386 -0.878 -0.102 RESID 139 (F): 1.655 0.332 0.360 -0.472 3.158 0.247 RESID 140 (V): -1.748 -0.397 -2.238 -1.179 0.284 0.249 RESID 141 (G): 1.769 ----- -1.114 0.780 ----- -0.642 RESID 142 (L): -3.185 -0.767 -1.117 1.482 -1.902 -0.129 RESID 143 (A): -1.956 -0.053 0.139 -0.746 0.324 -2.501 RESID 144 (I): 3.633 -0.117 0.077 -3.479 -3.855 0.671 RESID 145 (D): -1.885 1.081 2.897 -1.741 -0.180 -0.412 RESID 146 (E): 3.691 0.081 1.928 -0.538 -0.045 0.151 RESID 147 (D): 0.671 -0.064 3.067 3.615 1.826 0.869 RESID 148 (R): -9.375 0.786 2.618 -4.066 1.905 0.968 RESID 149 (Q): 0.591 1.310 1.447 -2.496 2.908 -0.860 RESID 150 (P): ----- 0.163 3.630 2.582 -1.382 ----- RESID 151 (E): 4.230 0.033 0.780 1.999 -2.986 2.131 RESID 152 (L): -0.922 -0.052 0.322 0.138 0.830 -0.721 RESID 153 (T): 2.534 -0.279 -1.859 1.203 0.389 -0.483 RESID 154 (A): 1.593 -0.342 1.103 2.011 -1.106 0.567 RESID 155 (E): 0.599 0.242 -0.607 -0.090 0.740 0.030 RESID 156 (R): 0.599 0.147 -1.735 1.292 0.827 -0.028 RESID 157 (V): -1.989 -0.251 -0.575 0.971 0.618 0.521 RESID 158 (E): -3.016 -0.017 0.726 0.111 -0.312 -0.187 RESID 159 (K): 0.297 -0.017 0.518 1.408 1.593 0.200 RESID 160 (W): 3.324 -0.080 0.207 1.766 -0.578 1.166 RESID 161 (V): -0.449 0.289 1.024 0.650 -0.627 0.449 RESID 162 (K): 3.829 0.115 -0.250 0.489 0.352 -0.400 RESID 163 (Q): 3.927 0.136 1.487 1.557 0.262 0.610 RESID 164 (I): -3.266 0.485 0.539 0.574 0.665 1.425 RESID 165 (S): 2.687 -0.037 -0.294 0.402 -0.080 -0.114 RESID 166 (E): 1.128 0.084 0.578 0.140 -0.328 -0.297 RESID 167 (E): 0.959 -0.052 0.271 1.302 1.199 0.659 RESID 168 (L): -0.855 -0.123 -0.014 0.220 1.134 0.667 RESID 169 (H): 0.979 0.158 -0.553 -1.142 -0.939 0.211 RESID 170 (L): -1.537 -0.098 0.312 1.398 0.697 0.141 RESID 171 (D): -3.082 0.121 0.081 -1.248 -0.684 0.152 RESID 172 (E): 2.542 0.037 0.861 0.363 0.267 -0.010 RESID 173 (I): 1.880 -0.045 0.061 0.159 -0.353 0.126 RESID 174 (L): 3.463 -0.022 0.321 -1.027 -0.003 -0.232 RESID 175 (N): 0.500 0.009 -0.886 1.555 0.006 -0.152 DATA CS_STAT_INFO N RMS: 3.572 ppm Count: 168 Average Difference: -0.034 +/- 3.582 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 189 Average Difference: -0.036 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 173 Average Difference: -0.004 +/- 1.311 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 174 Average Difference: -0.203 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 158 Average Difference: -0.000 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.822 ppm Count: 168 Average Difference: -0.019 +/- 0.824 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.542 -0.290 RESID 2 (A): C 174.479 174.479 177.530 -3.051 RESID 2 (A): CA 53.468 53.468 52.650 0.818 RESID 2 (A): CB 19.167 19.167 19.497 -0.330 RESID 3 (I): N 116.571 116.571 115.509 1.062 RESID 3 (I): HA 4.545 4.545 4.680 -0.135 RESID 3 (I): C 175.806 175.806 175.798 0.008 RESID 3 (I): CA 63.195 63.195 61.466 1.729 RESID 3 (I): CB 39.410 39.410 39.325 0.085 RESID 3 (I): H 8.456 8.456 8.578 -0.122 RESID 4 (T): N 115.734 115.734 118.760 -3.026 RESID 4 (T): HA 5.124 5.124 5.122 0.002 RESID 4 (T): C 172.410 172.410 173.443 -1.033 RESID 4 (T): CA 61.724 61.724 61.403 0.321 RESID 4 (T): CB 70.059 70.059 70.530 -0.471 RESID 4 (T): H 8.244 8.244 8.155 0.089 RESID 5 (G): N 116.016 116.016 113.181 2.835 RESID 5 (G): C 171.077 171.077 172.542 -1.465 RESID 5 (G): CA 43.509 43.509 43.208 0.301 RESID 5 (G): H 8.554 8.554 9.019 -0.465 RESID 6 (I): N 126.504 126.504 126.842 -0.338 RESID 6 (I): HA 5.451 5.451 4.661 0.790 RESID 6 (I): C 175.245 175.245 174.476 0.769 RESID 6 (I): CA 59.918 59.918 60.817 -0.899 RESID 6 (I): CB 38.208 38.208 37.818 0.390 RESID 6 (I): H 8.719 8.719 8.820 -0.101 RESID 7 (F): N 127.559 127.559 126.656 0.903 RESID 7 (F): HA 5.613 5.613 5.385 0.228 RESID 7 (F): C 174.634 174.634 175.189 -0.555 RESID 7 (F): CA 55.663 55.663 56.990 -1.327 RESID 7 (F): CB 41.688 41.688 40.297 1.391 RESID 7 (F): H 9.609 9.609 9.521 0.088 RESID 8 (F): N 120.006 120.006 122.903 -2.897 RESID 8 (F): HA 6.224 6.224 5.716 0.508 RESID 8 (F): C 171.212 171.212 174.794 -3.582 RESID 8 (F): CA 54.679 54.679 56.336 -1.657 RESID 8 (F): CB 43.521 43.521 44.657 -1.136 RESID 8 (F): H 8.545 8.545 9.127 -0.582 RESID 9 (G): N 109.650 109.650 108.332 1.318 RESID 9 (G): C 172.512 172.512 172.232 0.280 RESID 9 (G): CA 44.318 44.318 43.873 0.445 RESID 9 (G): H 7.701 7.701 9.085 -1.384 RESID 10 (S): N 115.953 115.953 115.941 0.012 RESID 10 (S): HA 5.001 5.001 5.152 -0.151 RESID 10 (S): C 173.439 173.439 173.480 -0.041 RESID 10 (S): CA 58.308 58.308 57.978 0.329 RESID 10 (S): CB 66.423 66.423 67.200 -0.777 RESID 10 (S): H 8.634 8.634 8.285 0.349 RESID 11 (D): N 104.000 104.000 121.485 -17.485 RESID 11 (D): HA 4.974 4.974 4.520 0.454 RESID 11 (D): C 179.108 179.108 177.213 1.895 RESID 11 (D): CA 55.549 55.549 55.192 0.357 RESID 11 (D): CB 40.100 40.100 41.279 -1.179 RESID 11 (D): H 11.201 11.201 9.014 2.187 RESID 12 (T): N 112.000 112.000 113.798 -1.798 RESID 12 (T): HA 4.804 4.804 4.413 0.391 RESID 12 (T): C 175.080 175.080 176.122 -1.042 RESID 12 (T): CA 60.237 60.237 62.932 -2.695 RESID 12 (T): CB 68.567 68.567 68.850 -0.283 RESID 12 (T): H 9.311 9.311 8.305 1.006 RESID 13 (G): N 112.221 112.221 110.559 1.662 RESID 13 (G): C 176.690 176.690 174.947 1.743 RESID 13 (G): CA 46.300 46.300 45.023 1.277 RESID 13 (G): H 8.000 8.000 8.565 -0.565 RESID 14 (N): N 128.520 128.520 118.482 10.038 RESID 14 (N): HA 4.626 4.626 4.554 0.072 RESID 14 (N): C 178.888 178.888 176.886 2.002 RESID 14 (N): CA 57.064 57.064 55.441 1.623 RESID 14 (N): CB 36.834 36.834 38.337 -1.503 RESID 14 (N): H 11.112 11.112 8.706 2.406 RESID 15 (T): N 122.550 122.550 114.743 7.807 RESID 15 (T): HA 4.369 4.369 4.150 0.219 RESID 15 (T): C 176.786 176.786 176.805 -0.019 RESID 15 (T): CA 67.325 67.325 66.082 1.243 RESID 15 (T): CB 67.961 67.961 68.226 -0.265 RESID 15 (T): H 11.327 11.327 8.187 3.140 RESID 16 (E): N 120.578 120.578 121.705 -1.127 RESID 16 (E): HA 2.287 2.287 3.989 -1.702 RESID 16 (E): C 176.642 176.642 178.457 -1.815 RESID 16 (E): CA 59.069 59.069 59.331 -0.262 RESID 16 (E): CB 28.377 28.377 29.144 -0.767 RESID 16 (E): H 6.590 6.590 8.263 -1.673 RESID 17 (N): N 118.000 118.000 117.198 0.802 RESID 17 (N): HA 4.310 4.310 4.499 -0.189 RESID 17 (N): C 178.255 178.255 177.517 0.738 RESID 17 (N): CA 56.301 56.301 55.944 0.356 RESID 17 (N): CB 37.638 37.638 38.183 -0.545 RESID 17 (N): H 7.705 7.705 7.672 0.033 RESID 18 (I): N 119.430 119.430 119.850 -0.420 RESID 18 (I): HA 3.652 3.652 3.701 -0.049 RESID 18 (I): C 177.564 177.564 177.335 0.229 RESID 18 (I): CA 62.500 62.500 62.664 -0.164 RESID 18 (I): CB 34.551 34.551 36.395 -1.844 RESID 18 (I): H 8.141 8.141 7.511 0.630 RESID 19 (A): N 123.208 123.208 122.632 0.576 RESID 19 (A): HA 3.669 3.669 3.172 0.497 RESID 19 (A): C 178.888 178.888 179.355 -0.467 RESID 19 (A): CA 55.655 55.655 55.075 0.580 RESID 19 (A): CB 18.815 18.815 17.374 1.441 RESID 19 (A): H 8.304 8.304 8.069 0.235 RESID 20 (K): N 116.460 116.460 118.512 -2.052 RESID 20 (K): HA 3.816 3.816 3.911 -0.095 RESID 20 (K): C 179.666 179.666 178.972 0.694 RESID 20 (K): CA 59.822 59.822 59.444 0.378 RESID 20 (K): CB 32.098 32.098 32.317 -0.219 RESID 20 (K): H 7.722 7.722 7.676 0.046 RESID 21 (M): N 123.880 123.880 118.553 5.327 RESID 21 (M): HA 3.946 3.946 4.081 -0.135 RESID 21 (M): C 179.435 179.435 178.916 0.519 RESID 21 (M): CA 59.662 59.662 58.949 0.713 RESID 21 (M): CB 34.262 34.262 32.544 1.718 RESID 21 (M): H 8.336 8.336 7.674 0.662 RESID 22 (I): N 122.065 122.065 120.890 1.175 RESID 22 (I): HA 3.245 3.245 3.562 -0.317 RESID 22 (I): C 177.592 177.592 177.497 0.095 RESID 22 (I): CA 65.724 65.724 65.676 0.048 RESID 22 (I): CB 37.677 37.677 37.709 -0.032 RESID 22 (I): H 8.500 8.500 8.484 0.016 RESID 23 (Q): N 119.264 119.264 119.909 -0.645 RESID 23 (Q): HA 3.444 3.444 3.790 -0.346 RESID 23 (Q): C 177.017 177.017 178.218 -1.201 RESID 23 (Q): CA 59.691 59.691 59.256 0.435 RESID 23 (Q): CB 27.848 27.848 28.523 -0.676 RESID 23 (Q): H 7.985 7.985 8.179 -0.194 RESID 24 (K): N 118.970 118.970 117.282 1.688 RESID 24 (K): HA 3.920 3.920 4.017 -0.097 RESID 24 (K): C 178.427 178.427 179.213 -0.786 RESID 24 (K): CA 59.160 59.160 58.636 0.524 RESID 24 (K): CB 32.364 32.364 31.910 0.454 RESID 24 (K): H 7.942 7.942 8.317 -0.375 RESID 25 (Q): N 118.400 118.400 117.454 0.946 RESID 25 (Q): HA 4.003 4.003 4.121 -0.118 RESID 25 (Q): C 178.226 178.226 177.890 0.336 RESID 25 (Q): CA 58.083 58.083 57.879 0.204 RESID 25 (Q): CB 28.910 28.910 28.913 -0.003 RESID 25 (Q): H 7.636 7.636 7.549 0.087 RESID 26 (L): N 119.080 119.080 116.967 2.113 RESID 26 (L): HA 4.019 4.019 4.276 -0.257 RESID 26 (L): C 177.247 177.247 177.283 -0.036 RESID 26 (L): CA 57.069 57.069 55.707 1.362 RESID 26 (L): CB 43.149 43.149 42.466 0.683 RESID 26 (L): H 8.098 8.098 7.763 0.335 RESID 27 (G): N 107.750 107.750 105.237 2.513 RESID 27 (G): C 175.231 175.231 174.814 0.417 RESID 27 (G): CA 44.060 44.060 44.446 -0.386 RESID 27 (G): H 8.050 8.050 7.883 0.167 RESID 28 (K): N 125.187 125.187 122.553 2.634 RESID 28 (K): HA 4.223 4.223 4.148 0.075 RESID 28 (K): C 176.372 176.372 176.534 -0.162 RESID 28 (K): CA 58.929 58.929 58.090 0.839 RESID 28 (K): CB 32.098 32.098 32.469 -0.371 RESID 28 (K): H 8.786 8.786 8.527 0.259 RESID 29 (D): N 115.960 115.960 114.146 1.814 RESID 29 (D): HA 4.575 4.575 4.549 0.026 RESID 29 (D): C 176.437 176.437 177.844 -1.407 RESID 29 (D): CA 55.210 55.210 55.844 -0.634 RESID 29 (D): CB 39.802 39.802 40.817 -1.015 RESID 29 (D): H 8.919 8.919 8.266 0.653 RESID 30 (V): N 120.609 120.609 120.152 0.457 RESID 30 (V): HA 4.056 4.056 4.060 -0.004 RESID 30 (V): C 174.656 174.656 174.779 -0.123 RESID 30 (V): CA 63.720 63.720 63.537 0.183 RESID 30 (V): CB 32.838 32.838 33.421 -0.583 RESID 30 (V): H 7.573 7.573 7.635 -0.062 RESID 31 (A): N 123.100 123.100 119.076 4.024 RESID 31 (A): HA 5.531 5.531 5.215 0.316 RESID 31 (A): C 175.174 175.174 174.763 0.411 RESID 31 (A): CA 50.162 50.162 50.229 -0.067 RESID 31 (A): CB 23.331 23.331 22.312 1.019 RESID 31 (A): H 7.951 7.951 8.067 -0.116 RESID 32 (D): N 121.576 121.576 120.476 1.100 RESID 32 (D): HA 4.869 4.869 4.852 0.017 RESID 32 (D): C 174.771 174.771 174.071 0.700 RESID 32 (D): CA 52.412 52.412 51.773 0.639 RESID 32 (D): CB 43.787 43.787 45.135 -1.347 RESID 32 (D): H 8.175 8.175 8.502 -0.327 RESID 33 (V): N 120.428 120.428 122.064 -1.636 RESID 33 (V): HA 4.657 4.657 4.399 0.258 RESID 33 (V): C 174.252 174.252 174.798 -0.546 RESID 33 (V): CA 61.303 61.303 61.505 -0.202 RESID 33 (V): CB 33.876 33.876 33.234 0.641 RESID 33 (V): H 8.397 8.397 7.941 0.456 RESID 34 (H): N 125.285 125.285 123.781 1.504 RESID 34 (H): HA 4.553 4.553 4.800 -0.247 RESID 34 (H): C 171.920 171.920 173.014 -1.094 RESID 34 (H): CA 53.571 53.571 54.297 -0.726 RESID 34 (H): CB 33.420 33.420 33.831 -0.411 RESID 34 (H): H 8.945 8.945 8.904 0.041 RESID 35 (D): N 124.120 124.120 121.936 2.184 RESID 35 (D): HA 3.297 3.297 5.077 -1.780 RESID 35 (D): C 179.780 179.780 177.349 2.431 RESID 35 (D): CA 51.756 51.756 52.578 -0.822 RESID 35 (D): CB 41.396 41.396 41.719 -0.323 RESID 35 (D): H 8.589 8.589 8.588 0.001 RESID 36 (I): N 106.681 106.681 128.414 -21.733 RESID 36 (I): HA 3.554 3.554 3.600 -0.046 RESID 36 (I): C 175.404 175.404 176.485 -1.081 RESID 36 (I): CA 59.350 59.350 63.078 -3.728 RESID 36 (I): CB 39.271 39.271 37.387 1.884 RESID 36 (I): H 9.705 9.705 7.904 1.801 RESID 37 (A): N 123.095 123.095 120.742 2.353 RESID 37 (A): HA 4.089 4.089 4.101 -0.012 RESID 37 (A): C 178.140 178.140 177.995 0.145 RESID 37 (A): CA 53.616 53.616 54.207 -0.591 RESID 37 (A): CB 19.346 19.346 18.896 0.450 RESID 37 (A): H 8.261 8.261 7.632 0.629 RESID 38 (K): N 115.312 115.312 116.779 -1.467 RESID 38 (K): HA 4.611 4.611 4.348 0.263 RESID 38 (K): C 176.498 176.498 176.682 -0.184 RESID 38 (K): CA 54.147 54.147 56.496 -2.349 RESID 38 (K): CB 33.426 33.426 32.608 0.818 RESID 38 (K): H 7.437 7.437 7.786 -0.349 RESID 39 (S): N 115.623 115.623 117.700 -2.077 RESID 39 (S): HA 5.019 5.019 4.482 0.537 RESID 39 (S): C 171.402 171.402 173.668 -2.266 RESID 39 (S): CA 58.929 58.929 59.356 -0.427 RESID 39 (S): CB 65.538 65.538 64.157 1.381 RESID 39 (S): H 7.051 7.051 7.461 -0.410 RESID 40 (S): N 118.860 118.860 115.969 2.891 RESID 40 (S): HA 5.025 5.025 4.880 0.145 RESID 40 (S): C 174.741 174.741 175.081 -0.340 RESID 40 (S): CA 56.003 56.003 57.050 -1.047 RESID 40 (S): CB 67.416 67.416 65.636 1.780 RESID 40 (S): H 9.377 9.377 8.348 1.029 RESID 41 (K): N 122.504 122.504 123.226 -0.722 RESID 41 (K): HA 3.738 3.738 4.012 -0.274 RESID 41 (K): C 177.391 177.391 178.340 -0.949 RESID 41 (K): CA 60.973 60.973 60.149 0.824 RESID 41 (K): CB 33.307 33.307 32.315 0.992 RESID 41 (K): H 9.098 9.098 8.883 0.215 RESID 42 (E): N 115.836 115.836 115.299 0.537 RESID 42 (E): HA 4.128 4.128 4.365 -0.237 RESID 42 (E): C 178.773 178.773 177.843 0.930 RESID 42 (E): CA 59.992 59.992 57.869 2.123 RESID 42 (E): CB 28.644 28.644 29.365 -0.721 RESID 42 (E): H 8.839 8.839 8.551 0.288 RESID 43 (D): N 119.589 119.589 120.976 -1.387 RESID 43 (D): HA 4.486 4.486 4.522 -0.036 RESID 43 (D): C 177.564 177.564 178.775 -1.211 RESID 43 (D): CA 57.601 57.601 56.692 0.909 RESID 43 (D): CB 40.806 40.806 41.017 -0.211 RESID 43 (D): H 7.794 7.794 7.687 0.107 RESID 44 (L): N 118.745 118.745 120.442 -1.697 RESID 44 (L): HA 3.971 3.971 4.126 -0.155 RESID 44 (L): C 178.600 178.600 179.000 -0.400 RESID 44 (L): CA 59.882 59.882 58.317 1.565 RESID 44 (L): CB 42.724 42.724 41.926 0.798 RESID 44 (L): H 6.854 6.854 7.650 -0.796 RESID 45 (E): N 114.280 114.280 118.177 -3.897 RESID 45 (E): HA 3.627 3.627 3.999 -0.372 RESID 45 (E): C 176.988 176.988 177.939 -0.951 RESID 45 (E): CA 58.676 58.676 58.710 -0.034 RESID 45 (E): CB 30.238 30.238 29.194 1.044 RESID 45 (E): H 7.571 7.571 7.882 -0.311 RESID 46 (A): N 118.860 118.860 121.404 -2.544 RESID 46 (A): HA 4.038 4.038 4.051 -0.013 RESID 46 (A): C 176.901 176.901 177.838 -0.937 RESID 46 (A): CA 53.319 53.319 53.147 0.172 RESID 46 (A): CB 19.081 19.081 18.783 0.298 RESID 46 (A): H 7.026 7.026 7.311 -0.285 RESID 47 (Y): N 115.674 115.674 116.576 -0.902 RESID 47 (Y): HA 4.731 4.731 4.548 0.183 RESID 47 (Y): C 175.807 175.807 175.797 0.010 RESID 47 (Y): CA 57.607 57.607 59.007 -1.400 RESID 47 (Y): CB 41.662 41.662 39.876 1.786 RESID 47 (Y): H 7.277 7.277 7.456 -0.179 RESID 48 (D): N 121.598 121.598 121.523 0.075 RESID 48 (D): HA 4.908 4.908 4.837 0.071 RESID 48 (D): C 175.030 175.030 175.779 -0.749 RESID 48 (D): CA 55.208 55.208 55.647 -0.438 RESID 48 (D): CB 41.646 41.646 42.484 -0.838 RESID 48 (D): H 9.546 9.546 8.507 1.039 RESID 49 (I): N 119.608 119.608 118.942 0.666 RESID 49 (I): HA 5.294 5.294 5.160 0.134 RESID 49 (I): C 175.059 175.059 174.615 0.444 RESID 49 (I): CA 60.530 60.530 60.447 0.083 RESID 49 (I): CB 40.068 40.068 40.849 -0.781 RESID 49 (I): H 7.331 7.331 7.895 -0.564 RESID 50 (L): N 127.901 127.901 125.762 2.139 RESID 50 (L): HA 5.660 5.660 5.517 0.143 RESID 50 (L): C 174.598 174.598 175.371 -0.773 RESID 50 (L): CA 52.819 52.819 53.566 -0.747 RESID 50 (L): CB 48.037 48.037 45.743 2.294 RESID 50 (L): H 9.095 9.095 8.956 0.139 RESID 51 (L): N 123.440 123.440 124.281 -0.841 RESID 51 (L): HA 6.032 6.032 5.372 0.660 RESID 51 (L): C 175.894 175.894 175.469 0.425 RESID 51 (L): CA 53.311 53.311 54.068 -0.757 RESID 51 (L): CB 44.318 44.318 44.349 -0.030 RESID 51 (L): H 9.275 9.275 9.335 -0.060 RESID 52 (L): N 123.320 123.320 125.445 -2.125 RESID 52 (L): HA 5.656 5.656 5.651 0.005 RESID 52 (L): C 173.763 173.763 175.916 -2.153 RESID 52 (L): CA 52.877 52.877 53.300 -0.423 RESID 52 (L): CB 41.486 41.486 43.415 -1.929 RESID 52 (L): H 9.024 9.024 9.063 -0.039 RESID 53 (G): N 110.739 110.739 112.332 -1.593 RESID 53 (G): C 174.530 174.530 171.659 2.871 RESID 53 (G): CA 42.989 42.989 43.266 -0.277 RESID 53 (G): H 9.283 9.283 9.162 0.121 RESID 54 (I): N 126.032 126.032 124.975 1.057 RESID 54 (I): HA 5.206 5.206 4.489 0.717 RESID 54 (I): CA 56.007 56.007 56.549 -0.542 RESID 54 (I): CB 42.990 42.990 41.239 1.752 RESID 54 (I): H 9.136 9.136 8.627 0.509 RESID 55 (P): HA 5.317 5.317 4.913 0.404 RESID 55 (P): C 174.771 174.771 176.626 -1.855 RESID 55 (P): CA 61.748 61.748 61.956 -0.208 RESID 55 (P): CB 33.014 33.014 33.034 -0.020 RESID 56 (T): N 113.710 113.710 119.143 -5.433 RESID 56 (T): HA 4.582 4.582 4.831 -0.249 RESID 56 (T): C 171.719 171.719 173.987 -2.268 RESID 56 (T): CA 62.383 62.383 63.623 -1.240 RESID 56 (T): CB 69.692 69.692 70.362 -0.670 RESID 56 (T): H 6.599 6.599 7.794 -1.195 RESID 57 (W): N 130.050 130.050 125.580 4.470 RESID 57 (W): HA 2.626 2.626 4.588 -1.962 RESID 57 (W): C 172.611 172.611 175.306 -2.695 RESID 57 (W): CA 56.275 56.275 56.367 -0.091 RESID 57 (W): CB 34.754 34.754 32.980 1.774 RESID 57 (W): H 8.865 8.865 8.921 -0.056 RESID 58 (Y): N 112.793 112.793 119.528 -6.735 RESID 58 (Y): HA 4.216 4.216 4.076 0.140 RESID 58 (Y): C 173.619 173.619 174.685 -1.066 RESID 58 (Y): CA 59.200 59.200 57.992 1.208 RESID 58 (Y): CB 36.200 36.200 35.921 0.279 RESID 58 (Y): H 5.730 5.730 8.358 -2.628 RESID 59 (Y): N 112.220 112.220 114.572 -2.352 RESID 59 (Y): HA 3.395 3.395 3.743 -0.348 RESID 59 (Y): C 175.865 175.865 174.723 1.142 RESID 59 (Y): CA 59.460 59.460 57.499 1.961 RESID 59 (Y): CB 33.610 33.610 35.103 -1.493 RESID 59 (Y): H 7.661 7.661 8.001 -0.340 RESID 60 (G): N 104.550 104.550 107.250 -2.700 RESID 60 (G): C 174.483 174.483 173.932 0.551 RESID 60 (G): CA 46.178 46.178 45.053 1.125 RESID 60 (G): H 8.142 8.142 7.948 0.194 RESID 61 (E): N 120.991 120.991 116.735 4.256 RESID 61 (E): HA 4.438 4.438 4.788 -0.350 RESID 61 (E): C 175.548 175.548 174.840 0.708 RESID 61 (E): CA 55.476 55.476 53.680 1.796 RESID 61 (E): CB 30.500 30.500 32.931 -2.431 RESID 61 (E): H 8.307 8.307 8.120 0.187 RESID 62 (A): N 122.750 122.750 123.981 -1.231 RESID 62 (A): HA 4.206 4.206 4.459 -0.253 RESID 62 (A): C 176.671 176.671 177.848 -1.177 RESID 62 (A): CA 51.810 51.810 51.709 0.101 RESID 62 (A): CB 21.206 21.206 19.865 1.341 RESID 62 (A): H 8.722 8.722 8.590 0.132 RESID 63 (Q): N 120.579 120.579 119.629 0.950 RESID 63 (Q): HA 3.886 3.886 4.234 -0.348 RESID 63 (Q): C 176.757 176.757 177.612 -0.855 RESID 63 (Q): CA 57.609 57.609 56.140 1.469 RESID 63 (Q): H 6.302 6.302 8.655 -2.353 RESID 64 (C): N 125.487 125.487 121.247 4.240 RESID 64 (C): HA 4.111 4.111 4.033 0.078 RESID 64 (C): C 174.972 174.972 176.558 -1.586 RESID 64 (C): CA 61.489 61.489 62.320 -0.831 RESID 64 (C): CB 27.582 27.582 27.495 0.087 RESID 64 (C): H 9.091 9.091 8.920 0.171 RESID 65 (D): N 120.298 120.298 120.108 0.190 RESID 65 (D): HA 4.399 4.399 4.273 0.126 RESID 65 (D): C 179.000 179.000 177.350 1.650 RESID 65 (D): CA 58.132 58.132 57.553 0.579 RESID 65 (D): CB 41.223 41.223 40.184 1.038 RESID 65 (D): H 7.093 7.093 8.608 -1.515 RESID 66 (W): N 122.608 122.608 119.462 3.146 RESID 66 (W): HA 4.216 4.216 4.320 -0.104 RESID 66 (W): C 176.930 176.930 177.597 -0.667 RESID 66 (W): CA 60.523 60.523 59.197 1.326 RESID 66 (W): CB 29.961 29.961 29.693 0.268 RESID 66 (W): H 7.394 7.394 7.614 -0.220 RESID 67 (D): N 118.860 118.860 119.150 -0.290 RESID 67 (D): HA 3.525 3.525 3.661 -0.136 RESID 67 (D): C 179.579 179.579 177.696 1.883 RESID 67 (D): CA 57.341 57.341 57.001 0.340 RESID 67 (D): CB 42.400 42.400 40.754 1.646 RESID 67 (D): H 8.087 8.087 7.927 0.160 RESID 68 (D): N 116.220 116.220 118.547 -2.327 RESID 68 (D): HA 4.356 4.356 4.449 -0.093 RESID 68 (D): C 176.873 176.873 176.993 -0.120 RESID 68 (D): CA 56.255 56.255 55.915 0.340 RESID 68 (D): CB 40.807 40.807 41.125 -0.318 RESID 68 (D): H 8.056 8.056 8.044 0.012 RESID 69 (F): N 120.493 120.493 117.984 2.509 RESID 69 (F): HA 4.363 4.363 4.433 -0.070 RESID 69 (F): C 177.103 177.103 176.324 0.779 RESID 69 (F): CA 58.929 58.929 59.697 -0.768 RESID 69 (F): CB 41.530 41.530 40.362 1.168 RESID 69 (F): H 7.659 7.659 7.525 0.134 RESID 70 (F): N 122.293 122.293 119.786 2.507 RESID 70 (F): HA 5.018 5.018 4.427 0.591 RESID 70 (F): C 174.396 174.396 174.728 -0.332 RESID 70 (F): CA 59.123 59.123 61.531 -2.408 RESID 70 (F): CB 34.755 34.755 35.486 -0.731 RESID 70 (F): H 8.197 8.197 8.255 -0.058 RESID 71 (P): HA 4.398 4.398 4.355 0.043 RESID 71 (P): C 179.118 179.118 177.540 1.578 RESID 71 (P): CA 66.367 66.367 65.037 1.330 RESID 71 (P): CB 30.930 30.930 31.155 -0.226 RESID 72 (T): N 114.461 114.461 113.552 0.909 RESID 72 (T): HA 3.816 3.816 4.133 -0.317 RESID 72 (T): C 176.498 176.498 176.659 -0.161 RESID 72 (T): CA 65.803 65.803 64.561 1.242 RESID 72 (T): CB 67.203 67.203 68.793 -1.590 RESID 72 (T): H 7.534 7.534 7.581 -0.047 RESID 73 (L): N 124.812 124.812 123.541 1.271 RESID 73 (L): HA 4.090 4.090 4.311 -0.221 RESID 73 (L): C 177.996 177.996 178.333 -0.337 RESID 73 (L): CA 58.151 58.151 58.365 -0.214 RESID 73 (L): CB 43.786 43.786 42.176 1.610 RESID 73 (L): H 8.123 8.123 8.415 -0.292 RESID 74 (E): N 111.877 111.877 116.017 -4.140 RESID 74 (E): HA 3.825 3.825 4.268 -0.443 RESID 74 (E): C 176.930 176.930 177.201 -0.271 RESID 74 (E): CA 57.675 57.675 58.255 -0.580 RESID 74 (E): CB 30.021 30.021 29.332 0.689 RESID 74 (E): H 7.933 7.933 7.960 -0.027 RESID 75 (E): N 116.571 116.571 117.825 -1.254 RESID 75 (E): HA 4.347 4.347 4.244 0.103 RESID 75 (E): C 177.045 177.045 176.474 0.571 RESID 75 (E): CA 56.026 56.026 56.527 -0.501 RESID 75 (E): CB 30.509 30.509 30.408 0.101 RESID 75 (E): H 7.659 7.659 7.879 -0.220 RESID 76 (I): N 123.080 123.080 119.994 3.086 RESID 76 (I): HA 3.777 3.777 3.662 0.115 RESID 76 (I): C 174.656 174.656 174.398 0.258 RESID 76 (I): CA 62.074 62.074 62.544 -0.470 RESID 76 (I): CB 39.005 39.005 38.787 0.218 RESID 76 (I): H 7.468 7.468 7.317 0.151 RESID 77 (D): N 126.540 126.540 123.568 2.972 RESID 77 (D): HA 4.813 4.813 4.727 0.086 RESID 77 (D): C 176.614 176.614 174.716 1.898 RESID 77 (D): CA 53.141 53.141 52.894 0.247 RESID 77 (D): CB 40.865 40.865 43.886 -3.021 RESID 77 (D): H 8.605 8.605 7.823 0.782 RESID 78 (F): N 124.583 124.583 121.062 3.521 RESID 78 (F): HA 4.160 4.160 4.741 -0.581 RESID 78 (F): C 175.347 175.347 175.052 0.295 RESID 78 (F): CA 59.142 59.142 56.770 2.372 RESID 78 (F): CB 40.168 40.168 39.919 0.249 RESID 78 (F): H 8.053 8.053 8.984 -0.931 RESID 79 (N): N 121.321 121.321 119.600 1.721 RESID 79 (N): HA 4.517 4.517 4.622 -0.105 RESID 79 (N): C 176.815 176.815 176.803 0.012 RESID 79 (N): CA 56.452 56.452 54.164 2.288 RESID 79 (N): CB 38.739 38.739 38.295 0.444 RESID 79 (N): H 8.695 8.695 8.538 0.157 RESID 80 (G): N 114.150 114.150 112.517 1.633 RESID 80 (G): C 174.195 174.195 174.856 -0.661 RESID 80 (G): CA 45.646 45.646 45.598 0.048 RESID 80 (G): H 8.646 8.646 8.381 0.265 RESID 81 (K): N 119.318 119.318 120.775 -1.457 RESID 81 (K): HA 5.037 5.037 4.550 0.487 RESID 81 (K): C 176.268 176.268 175.719 0.549 RESID 81 (K): CA 55.996 55.996 56.266 -0.270 RESID 81 (K): CB 33.955 33.955 34.377 -0.422 RESID 81 (K): H 8.295 8.295 7.892 0.403 RESID 82 (L): N 127.000 127.000 122.839 4.161 RESID 82 (L): HA 5.230 5.230 5.134 0.096 RESID 82 (L): C 175.347 175.347 176.089 -0.742 RESID 82 (L): CA 53.804 53.804 54.149 -0.345 RESID 82 (L): CB 44.151 44.151 43.791 0.360 RESID 82 (L): H 8.407 8.407 8.608 -0.201 RESID 83 (V): N 121.665 121.665 121.059 0.606 RESID 83 (V): HA 5.840 5.840 5.296 0.544 RESID 83 (V): C 173.417 173.417 174.064 -0.647 RESID 83 (V): CA 59.202 59.202 60.242 -1.040 RESID 83 (V): CB 36.348 36.348 36.283 0.065 RESID 83 (V): H 8.960 8.960 9.134 -0.174 RESID 84 (A): N 128.017 128.017 126.830 1.187 RESID 84 (A): HA 5.333 5.333 5.659 -0.326 RESID 84 (A): C 175.231 175.231 175.772 -0.541 RESID 84 (A): CA 50.428 50.428 49.793 0.635 RESID 84 (A): CB 24.128 24.128 22.950 1.178 RESID 84 (A): H 9.021 9.021 9.102 -0.081 RESID 85 (L): N 124.220 124.220 121.544 2.676 RESID 85 (L): HA 5.612 5.612 5.383 0.229 RESID 85 (L): C 174.454 174.454 175.704 -1.250 RESID 85 (L): CA 52.973 52.973 53.434 -0.461 RESID 85 (L): CB 45.912 45.912 44.712 1.200 RESID 85 (L): H 11.134 11.134 8.860 2.274 RESID 86 (F): N 114.461 114.461 121.826 -7.365 RESID 86 (F): HA 5.222 5.222 5.031 0.191 RESID 86 (F): C 173.619 173.619 173.417 0.202 RESID 86 (F): CA 54.678 54.678 55.901 -1.223 RESID 86 (F): CB 42.980 42.980 43.417 -0.438 RESID 86 (F): H 8.829 8.829 8.921 -0.092 RESID 87 (G): N 104.437 104.437 110.638 -6.201 RESID 87 (G): C 170.423 170.423 171.442 -1.019 RESID 87 (G): CA 45.930 45.930 44.659 1.271 RESID 87 (G): H 8.496 8.496 8.170 0.326 RESID 88 (C): N 114.166 114.166 121.082 -6.916 RESID 88 (C): HA 6.003 6.003 4.512 1.491 RESID 88 (C): C 174.425 174.425 173.532 0.893 RESID 88 (C): CA 56.538 56.538 59.008 -2.470 RESID 88 (C): CB 31.301 31.301 28.479 2.822 RESID 88 (C): H 5.354 5.354 8.612 -3.258 RESID 89 (G): N 109.463 109.463 112.125 -2.662 RESID 89 (G): C 173.187 173.187 171.770 1.417 RESID 89 (G): CA 46.443 46.443 44.582 1.861 RESID 89 (G): H 8.404 8.404 8.441 -0.037 RESID 90 (D): N 123.090 123.090 119.686 3.404 RESID 90 (D): HA 5.799 5.799 4.762 1.037 RESID 90 (D): C 176.095 176.095 174.224 1.871 RESID 90 (D): CA 52.553 52.553 53.075 -0.522 RESID 90 (D): CB 43.255 43.255 43.381 -0.126 RESID 90 (D): H 8.698 8.698 8.468 0.230 RESID 91 (Q): N 123.780 123.780 121.702 2.078 RESID 91 (Q): HA 3.696 3.696 4.732 -1.036 RESID 91 (Q): C 173.639 173.639 174.692 -1.053 RESID 91 (Q): CA 57.060 57.060 54.663 2.397 RESID 91 (Q): CB 29.441 29.441 28.830 0.611 RESID 91 (Q): H 9.675 9.675 8.109 1.566 RESID 92 (E): N 118.631 118.631 122.292 -3.661 RESID 92 (E): HA 4.591 4.591 4.170 0.421 RESID 92 (E): C 177.247 177.247 176.843 0.404 RESID 92 (E): CA 57.336 57.336 57.381 -0.045 RESID 92 (E): CB 30.770 30.770 30.913 -0.143 RESID 92 (E): H 8.396 8.396 8.849 -0.453 RESID 93 (D): N 120.889 120.889 118.648 2.241 RESID 93 (D): HA 4.282 4.282 4.594 -0.312 RESID 93 (D): C 175.986 175.986 177.125 -1.139 RESID 93 (D): CA 55.425 55.425 54.823 0.602 RESID 93 (D): CB 40.250 40.250 42.533 -2.283 RESID 93 (D): H 7.779 7.779 8.665 -0.886 RESID 94 (Y): N 117.028 117.028 120.200 -3.172 RESID 94 (Y): HA 4.685 4.685 4.791 -0.106 RESID 94 (Y): C 175.519 175.519 177.045 -1.526 RESID 94 (Y): CA 56.379 56.379 57.882 -1.502 RESID 94 (Y): CB 36.842 36.842 37.818 -0.976 RESID 94 (Y): H 6.693 6.693 8.874 -2.181 RESID 95 (A): N 121.950 121.950 122.920 -0.970 RESID 95 (A): HA 4.156 4.156 4.183 -0.027 RESID 95 (A): C 179.723 179.723 178.228 1.495 RESID 95 (A): CA 55.923 55.923 54.448 1.475 RESID 95 (A): CB 20.555 20.555 18.320 2.235 RESID 95 (A): H 6.962 6.962 8.439 -1.477 RESID 96 (E): N 115.884 115.884 116.642 -0.758 RESID 96 (E): HA 4.306 4.306 4.280 0.026 RESID 96 (E): C 174.684 174.684 175.652 -0.968 RESID 96 (E): CA 56.985 56.985 57.282 -0.297 RESID 96 (E): CB 29.176 29.176 29.515 -0.339 RESID 96 (E): H 9.327 9.327 8.608 0.719 RESID 97 (Y): N 121.836 121.836 115.603 6.233 RESID 97 (Y): HA 5.409 5.409 4.766 0.643 RESID 97 (Y): C 179.953 179.953 174.847 5.106 RESID 97 (Y): CA 56.442 56.442 56.553 -0.111 RESID 97 (Y): CB 41.292 41.292 39.950 1.341 RESID 97 (Y): H 8.175 8.175 8.180 -0.005 RESID 98 (F): N 124.580 124.580 123.441 1.139 RESID 98 (F): HA 5.137 5.137 4.568 0.569 RESID 98 (F): C 174.742 174.742 175.956 -1.214 RESID 98 (F): CA 58.663 58.663 59.371 -0.708 RESID 98 (F): CB 38.655 38.655 39.230 -0.575 RESID 98 (F): H 7.889 7.889 8.186 -0.297 RESID 99 (C): N 120.329 120.329 123.548 -3.219 RESID 99 (C): HA 3.652 3.652 3.678 -0.026 RESID 99 (C): C 175.087 175.087 174.541 0.546 RESID 99 (C): CA 62.876 62.876 60.110 2.766 RESID 99 (C): CB 24.000 24.000 25.213 -1.213 RESID 99 (C): H 8.617 8.617 8.594 0.023 RESID 100 (D): N 116.705 116.705 119.939 -3.234 RESID 100 (D): HA 3.945 3.945 4.340 -0.395 RESID 100 (D): C 178.888 178.888 177.479 1.409 RESID 100 (D): CA 58.128 58.128 57.086 1.042 RESID 100 (D): CB 41.950 41.950 41.424 0.526 RESID 100 (D): H 7.104 7.104 7.715 -0.611 RESID 101 (A): N 118.631 118.631 120.883 -2.252 RESID 101 (A): HA 4.151 4.151 4.208 -0.057 RESID 101 (A): C 178.600 178.600 178.766 -0.166 RESID 101 (A): CA 54.397 54.397 54.148 0.249 RESID 101 (A): CB 18.810 18.810 18.665 0.145 RESID 101 (A): H 8.716 8.716 7.658 1.058 RESID 102 (L): N 115.083 115.083 119.112 -4.029 RESID 102 (L): HA 3.614 3.614 3.851 -0.237 RESID 102 (L): C 179.573 179.573 178.922 0.651 RESID 102 (L): CA 57.844 57.844 57.933 -0.089 RESID 102 (L): CB 42.714 42.714 41.251 1.463 RESID 102 (L): H 7.171 7.171 7.428 -0.257 RESID 103 (G): N 104.501 104.501 105.703 -1.202 RESID 103 (G): C 175.145 175.145 175.594 -0.449 RESID 103 (G): CA 46.708 46.708 47.483 -0.775 RESID 103 (G): H 7.365 7.365 7.958 -0.593 RESID 104 (T): N 118.860 118.860 118.802 0.058 RESID 104 (T): HA 3.737 3.737 3.806 -0.069 RESID 104 (T): C 176.354 176.354 176.250 0.104 RESID 104 (T): CA 65.799 65.799 66.288 -0.489 RESID 104 (T): CB 67.961 67.961 68.548 -0.587 RESID 104 (T): H 7.343 7.343 7.223 0.120 RESID 105 (I): N 118.663 118.663 120.972 -2.309 RESID 105 (I): HA 3.504 3.504 3.420 0.084 RESID 105 (I): C 177.391 177.391 177.078 0.313 RESID 105 (I): CA 65.550 65.550 64.462 1.088 RESID 105 (I): CB 37.750 37.750 37.339 0.411 RESID 105 (I): H 7.589 7.589 7.249 0.340 RESID 106 (R): N 126.041 126.041 120.824 5.217 RESID 106 (R): HA 3.580 3.580 3.707 -0.127 RESID 106 (R): C 176.614 176.614 177.842 -1.228 RESID 106 (R): CA 60.267 60.267 60.271 -0.004 RESID 106 (R): CB 27.316 27.316 29.946 -2.630 RESID 106 (R): H 7.307 7.307 8.366 -1.059 RESID 107 (D): N 117.480 117.480 118.291 -0.811 RESID 107 (D): HA 4.348 4.348 4.414 -0.066 RESID 107 (D): C 177.189 177.189 177.526 -0.337 RESID 107 (D): CA 56.500 56.500 56.634 -0.134 RESID 107 (D): CB 39.674 39.674 40.628 -0.954 RESID 107 (D): H 8.202 8.202 8.119 0.083 RESID 108 (I): N 117.715 117.715 118.475 -0.760 RESID 108 (I): HA 3.856 3.856 3.983 -0.127 RESID 108 (I): C 178.427 178.427 177.756 0.671 RESID 108 (I): CA 63.977 63.977 63.575 0.402 RESID 108 (I): CB 39.451 39.451 38.965 0.486 RESID 108 (I): H 7.107 7.107 7.405 -0.298 RESID 109 (I): N 111.534 111.534 118.213 -6.679 RESID 109 (I): HA 3.735 3.735 3.516 0.219 RESID 109 (I): C 177.305 177.305 177.340 -0.035 RESID 109 (I): CA 64.605 64.605 64.972 -0.367 RESID 109 (I): CB 37.411 37.411 37.367 0.044 RESID 109 (I): H 7.501 7.501 8.301 -0.800 RESID 110 (E): N 127.123 127.123 122.494 4.629 RESID 110 (E): HA 4.298 4.298 4.244 0.054 RESID 110 (E): C 177.391 177.391 177.157 0.234 RESID 110 (E): CA 62.331 62.331 60.319 2.012 RESID 110 (E): CB 27.848 27.848 28.504 -0.656 RESID 110 (E): H 8.867 8.867 8.474 0.393 RESID 111 (P): HA 4.616 4.616 4.351 0.265 RESID 111 (P): C 177.417 177.417 178.056 -0.639 RESID 111 (P): CA 65.235 65.235 64.544 0.691 RESID 111 (P): CB 31.035 31.035 31.338 -0.303 RESID 112 (R): N 114.612 114.612 116.816 -2.204 RESID 112 (R): HA 4.568 4.568 4.416 0.152 RESID 112 (R): C 175.792 175.792 176.576 -0.784 RESID 112 (R): CA 55.741 55.741 55.200 0.541 RESID 112 (R): CB 30.504 30.504 29.811 0.693 RESID 112 (R): H 6.542 6.542 7.730 -1.188 RESID 113 (G): N 106.474 106.474 106.234 0.240 RESID 113 (G): C 174.347 174.347 174.294 0.053 RESID 113 (G): CA 45.640 45.640 44.902 0.738 RESID 113 (G): H 7.845 7.845 8.005 -0.160 RESID 114 (A): N 122.280 122.280 125.350 -3.070 RESID 114 (A): HA 4.279 4.279 4.825 -0.546 RESID 114 (A): C 176.785 176.785 177.061 -0.276 RESID 114 (A): CA 53.391 53.391 52.273 1.118 RESID 114 (A): CB 19.612 19.612 19.627 -0.014 RESID 114 (A): H 7.535 7.535 8.190 -0.655 RESID 115 (T): N 120.909 120.909 119.951 0.958 RESID 115 (T): HA 4.478 4.478 4.645 -0.167 RESID 115 (T): C 172.963 172.963 173.473 -0.510 RESID 115 (T): CA 62.825 62.825 62.888 -0.063 RESID 115 (T): CB 69.501 69.501 69.455 0.046 RESID 115 (T): H 7.902 7.902 8.736 -0.834 RESID 116 (I): N 129.162 129.162 128.528 0.634 RESID 116 (I): HA 5.297 5.297 5.247 0.050 RESID 116 (I): C 177.056 177.056 176.055 1.001 RESID 116 (I): CA 60.523 60.523 60.178 0.345 RESID 116 (I): CB 38.300 38.300 39.610 -1.310 RESID 116 (I): H 8.784 8.784 8.538 0.246 RESID 117 (V): N 122.981 122.981 121.693 1.288 RESID 117 (V): HA 4.594 4.594 4.837 -0.243 RESID 117 (V): C 175.190 175.190 175.872 -0.682 RESID 117 (V): CA 58.929 58.929 59.773 -0.844 RESID 117 (V): CB 32.364 32.364 34.753 -2.389 RESID 117 (V): H 8.812 8.812 8.952 -0.140 RESID 118 (G): N 108.558 108.558 107.391 1.167 RESID 118 (G): C 175.792 175.792 174.299 1.493 RESID 118 (G): CA 47.746 47.746 45.986 1.760 RESID 118 (G): H 9.297 9.297 8.767 0.530 RESID 119 (H): N 118.402 118.402 116.810 1.592 RESID 119 (H): HA 4.772 4.772 4.762 0.010 RESID 119 (H): C 175.866 175.866 175.139 0.727 RESID 119 (H): CA 55.602 55.602 54.855 0.747 RESID 119 (H): CB 28.856 28.856 28.437 0.419 RESID 119 (H): H 8.901 8.901 8.056 0.845 RESID 120 (W): N 124.300 124.300 127.910 -3.610 RESID 120 (W): HA 6.293 6.293 5.167 1.126 RESID 120 (W): C 173.113 173.113 174.930 -1.817 RESID 120 (W): CA 53.504 53.504 55.063 -1.559 RESID 120 (W): CB 35.286 35.286 31.409 3.877 RESID 120 (W): H 8.455 8.455 8.931 -0.476 RESID 121 (P): HA 4.597 4.597 4.257 0.340 RESID 121 (P): C 176.243 176.243 176.885 -0.642 RESID 121 (P): CA 63.450 63.450 62.781 0.670 RESID 121 (P): CB 32.097 32.097 32.439 -0.342 RESID 122 (T): N 110.568 110.568 109.892 0.676 RESID 122 (T): HA 4.232 4.232 4.068 0.164 RESID 122 (T): C 176.424 176.424 175.598 0.826 RESID 122 (T): CA 62.079 62.079 62.347 -0.268 RESID 122 (T): CB 68.758 68.758 69.064 -0.306 RESID 122 (T): H 7.560 7.560 8.095 -0.535 RESID 123 (A): N 126.038 126.038 123.211 2.827 RESID 123 (A): HA 4.269 4.269 3.901 0.368 RESID 123 (A): C 178.862 178.862 177.515 1.347 RESID 123 (A): CA 53.882 53.882 52.678 1.204 RESID 123 (A): CB 18.284 18.284 17.072 1.212 RESID 123 (A): H 7.144 7.144 7.863 -0.719 RESID 124 (G): N 111.468 111.468 104.573 6.895 RESID 124 (G): C 173.775 173.775 174.138 -0.363 RESID 124 (G): CA 45.381 45.381 44.639 0.742 RESID 124 (G): H 9.058 9.058 8.154 0.904 RESID 125 (Y): N 119.088 119.088 122.187 -3.099 RESID 125 (Y): HA 4.942 4.942 3.891 1.051 RESID 125 (Y): C 175.581 175.581 175.968 -0.387 RESID 125 (Y): CA 56.762 56.762 59.802 -3.040 RESID 125 (Y): CB 40.550 40.550 39.140 1.410 RESID 125 (Y): H 8.008 8.008 7.724 0.284 RESID 126 (H): N 121.799 121.799 119.738 2.061 RESID 126 (H): HA 5.013 5.013 4.288 0.725 RESID 126 (H): C 171.969 171.969 172.834 -0.865 RESID 126 (H): CA 54.147 54.147 54.275 -0.128 RESID 126 (H): CB 28.387 28.387 30.530 -2.143 RESID 126 (H): H 9.512 9.512 7.116 2.396 RESID 127 (F): N 117.258 117.258 119.236 -1.978 RESID 127 (F): HA 4.923 4.923 4.294 0.629 RESID 127 (F): C 172.722 172.722 176.337 -3.615 RESID 127 (F): CA 55.300 55.300 56.225 -0.925 RESID 127 (F): CB 39.754 39.754 39.523 0.232 RESID 127 (F): H 7.397 7.397 5.934 1.463 RESID 128 (E): N 120.484 120.484 120.365 0.119 RESID 128 (E): HA 4.363 4.363 4.222 0.141 RESID 128 (E): C 176.033 176.033 176.571 -0.538 RESID 128 (E): CA 57.068 57.068 57.875 -0.807 RESID 128 (E): CB 31.832 31.832 30.402 1.430 RESID 128 (E): H 8.492 8.492 8.700 -0.208 RESID 129 (A): N 123.500 123.500 121.730 1.770 RESID 129 (A): HA 4.698 4.698 4.555 0.143 RESID 129 (A): C 174.016 174.016 175.525 -1.509 RESID 129 (A): CA 52.454 52.454 51.593 0.861 RESID 129 (A): CB 22.003 22.003 20.164 1.839 RESID 129 (A): H 9.155 9.155 8.173 0.982 RESID 130 (S): N 110.807 110.807 117.156 -6.349 RESID 130 (S): HA 4.942 4.942 4.549 0.393 RESID 130 (S): C 176.665 176.665 175.058 1.607 RESID 130 (S): CA 57.471 57.471 59.437 -1.966 RESID 130 (S): CB 67.205 67.205 63.879 3.326 RESID 130 (S): H 8.101 8.101 8.450 -0.349 RESID 131 (K): N 129.963 129.963 124.972 4.991 RESID 131 (K): HA 4.449 4.449 4.533 -0.084 RESID 131 (K): C 176.533 176.533 177.424 -0.891 RESID 131 (K): CA 56.900 56.900 56.121 0.779 RESID 131 (K): CB 32.629 32.629 33.301 -0.672 RESID 131 (K): H 9.690 9.690 8.569 1.121 RESID 132 (G): N 107.870 107.870 108.314 -0.444 RESID 132 (G): C 173.354 173.354 173.617 -0.263 RESID 132 (G): CA 45.646 45.646 45.186 0.460 RESID 132 (G): H 9.187 9.187 7.705 1.482 RESID 133 (L): N 119.088 119.088 120.540 -1.452 RESID 133 (L): HA 4.643 4.643 4.159 0.484 RESID 133 (L): C 177.748 177.748 176.986 0.762 RESID 133 (L): CA 55.476 55.476 55.837 -0.361 RESID 133 (L): CB 40.504 40.504 41.621 -1.117 RESID 133 (L): H 7.098 7.098 7.485 -0.387 RESID 134 (A): N 125.720 125.720 127.526 -1.806 RESID 134 (A): HA 4.237 4.237 4.212 0.025 RESID 134 (A): C 176.695 176.695 177.177 -0.482 RESID 134 (A): CA 52.288 52.288 53.459 -1.171 RESID 134 (A): CB 19.612 19.612 20.102 -0.490 RESID 134 (A): H 9.154 9.154 8.938 0.216 RESID 135 (D): N 114.952 114.952 115.073 -0.121 RESID 135 (D): HA 4.529 4.529 4.725 -0.196 RESID 135 (D): C 175.130 175.130 175.531 -0.401 RESID 135 (D): CA 52.960 52.960 53.258 -0.298 RESID 135 (D): CB 40.528 40.528 43.544 -3.016 RESID 135 (D): H 8.299 8.299 7.732 0.567 RESID 136 (D): N 114.870 114.870 121.173 -6.303 RESID 136 (D): HA 4.335 4.335 4.250 0.085 RESID 136 (D): C 176.303 176.303 176.975 -0.672 RESID 136 (D): CA 57.844 57.844 57.066 0.778 RESID 136 (D): CB 40.864 40.864 41.097 -0.234 RESID 136 (D): H 8.433 8.433 8.623 -0.190 RESID 137 (D): N 113.709 113.709 117.175 -3.466 RESID 137 (D): HA 4.831 4.831 4.635 0.196 RESID 137 (D): C 176.514 176.514 174.976 1.538 RESID 137 (D): CA 53.317 53.317 53.554 -0.237 RESID 137 (D): CB 42.458 42.458 42.139 0.319 RESID 137 (D): H 8.232 8.232 8.302 -0.070 RESID 138 (H): N 117.829 117.829 117.093 0.736 RESID 138 (H): HA 5.282 5.282 5.007 0.275 RESID 138 (H): C 175.130 175.130 173.959 1.171 RESID 138 (H): CA 56.599 56.599 55.366 1.233 RESID 138 (H): CB 32.000 32.000 33.154 -1.154 RESID 138 (H): H 7.764 7.764 7.416 0.348 RESID 139 (F): N 123.553 123.553 120.950 2.603 RESID 139 (F): HA 5.019 5.019 4.803 0.216 RESID 139 (F): C 177.477 177.477 177.399 0.078 RESID 139 (F): CA 58.559 58.559 58.347 0.212 RESID 139 (F): CB 42.872 42.872 40.050 2.822 RESID 139 (F): H 9.955 9.955 9.553 0.402 RESID 140 (V): N 119.420 119.420 115.360 4.060 RESID 140 (V): HA 3.678 3.678 4.123 -0.445 RESID 140 (V): C 173.023 173.023 175.500 -2.477 RESID 140 (V): CA 62.117 62.117 63.069 -0.952 RESID 140 (V): CB 32.536 32.536 31.844 0.692 RESID 140 (V): H 9.178 9.178 8.913 0.265 RESID 141 (G): N 105.680 105.680 106.496 -0.816 RESID 141 (G): C 171.284 171.284 172.821 -1.537 RESID 141 (G): CA 44.721 44.721 44.870 -0.149 RESID 141 (G): H 6.837 6.837 7.406 -0.569 RESID 142 (L): N 118.516 118.516 123.406 -4.890 RESID 142 (L): HA 3.047 3.047 4.170 -1.123 RESID 142 (L): C 173.725 173.725 174.441 -0.716 RESID 142 (L): CA 55.704 55.704 52.932 2.772 RESID 142 (L): CB 38.739 38.739 39.989 -1.250 RESID 142 (L): H 7.423 7.423 8.118 -0.695 RESID 143 (A): N 128.382 128.382 128.888 -0.506 RESID 143 (A): HA 4.474 4.474 3.897 0.577 RESID 143 (A): C 175.685 175.685 176.580 -0.895 RESID 143 (A): CA 49.631 49.631 50.885 -1.254 RESID 143 (A): CB 19.847 19.847 18.643 1.204 RESID 143 (A): H 5.414 5.414 7.563 -2.149 RESID 144 (I): N 126.754 126.754 121.382 5.372 RESID 144 (I): HA 4.315 4.315 3.468 0.847 RESID 144 (I): C 173.725 173.725 174.548 -0.823 RESID 144 (I): CA 56.721 56.721 61.827 -5.106 RESID 144 (I): CB 37.630 37.630 38.382 -0.752 RESID 144 (I): H 8.849 8.849 7.945 0.904 RESID 145 (D): N 125.518 125.518 115.829 9.689 RESID 145 (D): HA 5.796 5.796 4.777 1.019 RESID 145 (D): C 176.830 176.830 174.811 2.019 RESID 145 (D): CA 52.553 52.553 53.630 -1.077 RESID 145 (D): CB 43.502 43.502 43.750 -0.248 RESID 145 (D): H 8.088 8.088 8.045 0.043 RESID 146 (E): N 125.475 125.475 121.684 3.791 RESID 146 (E): HA 4.663 4.663 4.947 -0.284 RESID 146 (E): C 177.132 177.132 175.486 1.646 RESID 146 (E): CA 56.273 56.273 55.849 0.424 RESID 146 (E): CB 32.250 32.250 30.310 1.940 RESID 146 (E): H 8.390 8.390 8.793 -0.403 RESID 147 (D): N 120.137 120.137 118.384 1.753 RESID 147 (D): HA 4.567 4.567 4.956 -0.389 RESID 147 (D): C 178.126 178.126 176.363 1.763 RESID 147 (D): CA 58.001 58.001 55.920 2.081 RESID 147 (D): CB 43.250 43.250 42.895 0.355 RESID 147 (D): H 8.599 8.599 8.893 -0.294 RESID 148 (R): N 115.655 115.655 116.517 -0.862 RESID 148 (R): HA 4.698 4.698 4.092 0.606 RESID 148 (R): C 177.704 177.704 174.149 3.555 RESID 148 (R): CA 52.960 52.960 56.993 -4.033 RESID 148 (R): CB 30.814 30.814 32.854 -2.040 RESID 148 (R): H 9.762 9.762 8.616 1.146 RESID 149 (Q): N 116.313 116.313 115.494 0.819 RESID 149 (Q): HA 5.299 5.299 4.772 0.527 RESID 149 (Q): C 175.142 175.142 173.327 1.815 RESID 149 (Q): CA 53.401 53.401 53.453 -0.052 RESID 149 (Q): CB 30.841 30.841 31.631 -0.790 RESID 149 (Q): H 7.622 7.622 7.579 0.043 RESID 150 (P): HA 4.681 4.681 4.473 0.208 RESID 150 (P): C 179.483 179.483 177.007 2.476 RESID 150 (P): CA 65.326 65.326 63.630 1.696 RESID 150 (P): CB 30.652 30.652 31.152 -0.500 RESID 151 (E): N 122.981 122.981 119.538 3.443 RESID 151 (E): HA 4.401 4.401 4.133 0.268 RESID 151 (E): C 177.041 177.041 177.288 -0.247 RESID 151 (E): CA 58.398 58.398 58.408 -0.010 RESID 151 (E): CB 27.582 27.582 29.113 -1.531 RESID 151 (E): H 10.520 10.520 8.329 2.191 RESID 152 (L): N 120.119 120.119 118.324 1.795 RESID 152 (L): HA 4.691 4.691 4.783 -0.092 RESID 152 (L): C 177.222 177.222 177.117 0.105 RESID 152 (L): CA 54.309 54.309 53.489 0.820 RESID 152 (L): CB 41.935 41.935 40.986 0.950 RESID 152 (L): H 7.589 7.589 7.971 -0.382 RESID 153 (T): N 119.637 119.637 117.774 1.863 RESID 153 (T): HA 3.592 3.592 3.847 -0.255 RESID 153 (T): C 174.178 174.178 175.899 -1.721 RESID 153 (T): CA 67.960 67.960 67.865 0.095 RESID 153 (T): CB 69.023 69.023 68.485 0.538 RESID 153 (T): H 7.469 7.469 7.728 -0.259 RESID 154 (A): N 123.665 123.665 122.664 1.001 RESID 154 (A): HA 3.888 3.888 4.052 -0.164 RESID 154 (A): C 180.417 180.417 179.714 0.703 RESID 154 (A): CA 56.538 56.538 55.265 1.273 RESID 154 (A): CB 17.222 17.222 18.401 -1.179 RESID 154 (A): H 9.077 9.077 8.672 0.405 RESID 155 (E): N 119.661 119.661 119.079 0.582 RESID 155 (E): HA 4.252 4.252 4.032 0.220 RESID 155 (E): C 178.518 178.518 179.414 -0.896 RESID 155 (E): CA 58.818 58.818 59.751 -0.933 RESID 155 (E): CB 29.707 29.707 29.434 0.273 RESID 155 (E): H 8.647 8.647 8.044 0.603 RESID 156 (R): N 120.739 120.739 119.253 1.486 RESID 156 (R): HA 4.218 4.218 3.853 0.365 RESID 156 (R): C 177.252 177.252 178.775 -1.523 RESID 156 (R): CA 60.469 60.469 59.850 0.619 RESID 156 (R): CB 31.023 31.023 30.115 0.908 RESID 156 (R): H 8.129 8.129 8.355 -0.226 RESID 157 (V): N 117.372 117.372 116.735 0.637 RESID 157 (V): HA 3.319 3.319 3.916 -0.597 RESID 157 (V): C 177.192 177.192 177.584 -0.392 RESID 157 (V): CA 67.400 67.400 66.409 0.991 RESID 157 (V): CB 31.832 31.832 31.438 0.394 RESID 157 (V): H 8.578 8.578 8.384 0.194 RESID 158 (E): N 118.631 118.631 122.264 -3.633 RESID 158 (E): HA 4.197 4.197 4.190 0.007 RESID 158 (E): C 179.995 179.995 179.194 0.801 RESID 158 (E): CA 59.738 59.738 60.081 -0.343 RESID 158 (E): CB 29.177 29.177 29.445 -0.268 RESID 158 (E): H 8.046 8.046 7.970 0.076 RESID 159 (K): N 118.860 118.860 120.043 -1.183 RESID 159 (K): HA 4.186 4.186 4.117 0.069 RESID 159 (K): C 179.844 179.844 178.986 0.858 RESID 159 (K): CA 59.995 59.995 59.590 0.405 RESID 159 (K): CB 33.692 33.692 32.553 1.139 RESID 159 (K): H 8.522 8.522 8.248 0.274 RESID 160 (W): N 125.100 125.100 122.244 2.856 RESID 160 (W): HA 4.370 4.370 4.669 -0.299 RESID 160 (W): C 178.006 178.006 178.130 -0.124 RESID 160 (W): CA 62.814 62.814 61.479 1.335 RESID 160 (W): CB 28.792 28.792 29.397 -0.605 RESID 160 (W): H 9.076 9.076 8.539 0.537 RESID 161 (V): N 118.402 118.402 119.574 -1.172 RESID 161 (V): HA 3.370 3.370 3.252 0.118 RESID 161 (V): C 179.392 179.392 178.237 1.155 RESID 161 (V): CA 67.004 67.004 67.092 -0.088 RESID 161 (V): CB 30.350 30.350 31.397 -1.047 RESID 161 (V): H 9.024 9.024 8.550 0.474 RESID 162 (K): N 123.209 123.209 119.523 3.686 RESID 162 (K): HA 4.002 4.002 3.955 0.046 RESID 162 (K): C 178.759 178.759 179.212 -0.453 RESID 162 (K): CA 60.372 60.372 59.882 0.490 RESID 162 (K): CB 32.364 32.364 32.158 0.206 RESID 162 (K): H 7.820 7.820 8.057 -0.237 RESID 163 (Q): N 121.722 121.722 118.670 3.052 RESID 163 (Q): HA 4.190 4.190 3.997 0.193 RESID 163 (Q): C 179.935 179.935 178.595 1.340 RESID 163 (Q): CA 59.726 59.726 58.996 0.730 RESID 163 (Q): CB 29.022 29.022 29.158 -0.136 RESID 163 (Q): H 8.126 8.126 7.955 0.171 RESID 164 (I): N 114.390 114.390 116.674 -2.284 RESID 164 (I): HA 3.990 3.990 3.626 0.364 RESID 164 (I): C 178.156 178.156 177.706 0.450 RESID 164 (I): CA 65.176 65.176 64.372 0.804 RESID 164 (I): CB 37.678 37.678 37.226 0.452 RESID 164 (I): H 9.110 9.110 8.148 0.962 RESID 165 (S): N 119.660 119.660 117.145 2.515 RESID 165 (S): HA 3.976 3.976 3.979 -0.003 RESID 165 (S): C 176.438 176.438 176.617 -0.179 RESID 165 (S): CA 63.180 63.180 62.936 0.244 RESID 165 (S): CB 62.383 62.383 62.637 -0.254 RESID 165 (S): H 8.278 8.278 8.269 0.009 RESID 166 (E): N 122.290 122.290 120.927 1.363 RESID 166 (E): HA 4.210 4.210 3.983 0.227 RESID 166 (E): C 179.965 179.965 178.967 0.998 RESID 166 (E): CA 59.195 59.195 59.136 0.059 RESID 166 (E): CB 29.244 29.244 29.498 -0.254 RESID 166 (E): H 7.345 7.345 7.698 -0.353 RESID 167 (E): N 120.787 120.787 119.608 1.179 RESID 167 (E): HA 3.939 3.939 3.991 -0.052 RESID 167 (E): C 178.518 178.518 178.171 0.347 RESID 167 (E): CA 60.000 60.000 58.528 1.472 RESID 167 (E): CB 30.800 30.800 29.672 1.128 RESID 167 (E): H 8.413 8.413 7.620 0.793 RESID 168 (L): N 115.420 115.420 116.006 -0.586 RESID 168 (L): HA 4.137 4.137 4.316 -0.179 RESID 168 (L): C 175.896 175.896 176.503 -0.607 RESID 168 (L): CA 54.780 54.780 54.752 0.028 RESID 168 (L): CB 43.300 43.300 42.297 1.003 RESID 168 (L): H 8.553 8.553 7.937 0.616 RESID 169 (H): N 113.347 113.347 114.248 -0.901 RESID 169 (H): HA 4.351 4.351 4.266 0.085 RESID 169 (H): C 175.835 175.835 175.215 0.620 RESID 169 (H): CA 56.273 56.273 57.400 -1.127 RESID 169 (H): CB 25.722 25.722 26.879 -1.157 RESID 169 (H): H 7.550 7.550 7.505 0.045 RESID 170 (L): N 117.250 117.250 118.047 -0.797 RESID 170 (L): HA 4.003 4.003 4.212 -0.209 RESID 170 (L): C 178.096 178.096 177.817 0.279 RESID 170 (L): CA 57.968 57.968 56.633 1.335 RESID 170 (L): CB 41.858 41.858 42.197 -0.339 RESID 170 (L): H 8.069 8.069 8.259 -0.190 RESID 171 (D): N 117.300 117.300 120.632 -3.332 RESID 171 (D): HA 4.335 4.335 4.271 0.064 RESID 171 (D): C 177.915 177.915 178.095 -0.180 RESID 171 (D): CA 56.690 56.690 58.084 -1.393 RESID 171 (D): CB 40.060 40.060 40.742 -0.682 RESID 171 (D): H 8.732 8.732 8.340 0.392 RESID 172 (E): N 119.203 119.203 116.262 2.941 RESID 172 (E): HA 4.227 4.227 4.190 0.037 RESID 172 (E): C 178.277 178.277 177.335 0.942 RESID 172 (E): CA 58.132 58.132 58.333 -0.201 RESID 172 (E): CB 30.000 30.000 29.343 0.657 RESID 172 (E): H 7.804 7.804 8.763 -0.959 RESID 173 (I): N 119.519 119.519 117.202 2.317 RESID 173 (I): HA 4.053 4.053 4.130 -0.077 RESID 173 (I): C 178.006 178.006 178.166 -0.160 RESID 173 (I): CA 63.600 63.600 63.306 0.294 RESID 173 (I): CB 39.000 39.000 39.384 -0.384 RESID 173 (I): H 7.787 7.787 7.642 0.145 RESID 174 (L): N 121.260 121.260 118.087 3.173 RESID 174 (L): HA 4.286 4.286 4.310 -0.024 RESID 174 (L): C 177.704 177.704 177.461 0.243 RESID 174 (L): CA 56.273 56.273 57.411 -1.138 RESID 174 (L): CB 42.459 42.459 42.374 0.085 RESID 174 (L): H 8.241 8.241 8.477 -0.236 RESID 175 (N): N 118.280 118.280 117.555 0.725 RESID 175 (N): HA 4.829 4.829 4.824 0.005 RESID 175 (N): C 173.846 173.846 174.971 -1.125 RESID 175 (N): CA 53.222 53.222 51.716 1.506 RESID 175 (N): CB 39.271 39.271 39.333 -0.062 RESID 175 (N): H 7.883 7.883 8.024 -0.141 N HA C CA CB H RESID 3 (I): 1.062 -0.135 0.008 1.729 0.085 -0.122 RESID 4 (T): -3.026 0.002 -1.033 0.321 -0.471 0.089 RESID 5 (G): 2.835 ----- -1.465 0.301 ----- -0.465 RESID 6 (I): -0.338 0.790 0.769 -0.899 0.390 -0.101 RESID 7 (F): 0.903 0.228 -0.555 -1.327 1.391 0.088 RESID 8 (F): -2.897 0.508 -3.582 -1.657 -1.136 -0.582 RESID 9 (G): 1.318 ----- 0.280 0.445 ----- -1.384 RESID 10 (S): 0.012 -0.151 -0.041 0.329 -0.777 0.349 RESID 11 (D): -17.485 0.454 1.895 0.357 -1.179 2.187 RESID 12 (T): -1.798 0.391 -1.042 -2.695 -0.283 1.006 RESID 13 (G): 1.662 ----- 1.743 1.277 ----- -0.565 RESID 14 (N): 10.038 0.072 2.002 1.623 -1.503 2.406 RESID 15 (T): 7.807 0.219 -0.019 1.243 -0.265 3.140 RESID 16 (E): -1.127 -1.702 -1.815 -0.262 -0.767 -1.673 RESID 17 (N): 0.802 -0.189 0.738 0.356 -0.545 0.033 RESID 18 (I): -0.420 -0.049 0.229 -0.164 -1.844 0.630 RESID 19 (A): 0.576 0.497 -0.467 0.580 1.441 0.235 RESID 20 (K): -2.052 -0.095 0.694 0.378 -0.219 0.046 RESID 21 (M): 5.327 -0.135 0.519 0.713 1.718 0.662 RESID 22 (I): 1.175 -0.317 0.095 0.048 -0.032 0.016 RESID 23 (Q): -0.645 -0.346 -1.201 0.435 -0.676 -0.194 RESID 24 (K): 1.688 -0.097 -0.786 0.524 0.454 -0.375 RESID 25 (Q): 0.946 -0.118 0.336 0.204 -0.003 0.087 RESID 26 (L): 2.113 -0.257 -0.036 1.362 0.683 0.335 RESID 27 (G): 2.513 ----- 0.417 -0.386 ----- 0.167 RESID 28 (K): 2.634 0.075 -0.162 0.839 -0.371 0.259 RESID 29 (D): 1.814 0.026 -1.407 -0.634 -1.015 0.653 RESID 30 (V): 0.457 -0.004 -0.123 0.183 -0.583 -0.062 RESID 31 (A): 4.024 0.316 0.411 -0.067 1.019 -0.116 RESID 32 (D): 1.100 0.017 0.700 0.639 -1.347 -0.327 RESID 33 (V): -1.636 0.258 -0.546 -0.202 0.641 0.456 RESID 34 (H): 1.504 -0.247 -1.094 -0.726 -0.411 0.041 RESID 35 (D): 2.184 -1.780 2.431 -0.822 -0.323 0.001 RESID 36 (I): -21.733 -0.046 -1.081 -3.728 1.884 1.801 RESID 37 (A): 2.353 -0.012 0.145 -0.591 0.450 0.629 RESID 38 (K): -1.467 0.263 -0.184 -2.349 0.818 -0.349 RESID 39 (S): -2.077 0.537 -2.266 -0.427 1.381 -0.410 RESID 40 (S): 2.891 0.145 -0.340 -1.047 1.780 1.029 RESID 41 (K): -0.722 -0.274 -0.949 0.824 0.992 0.215 RESID 42 (E): 0.537 -0.237 0.930 2.123 -0.721 0.288 RESID 43 (D): -1.387 -0.036 -1.211 0.909 -0.211 0.107 RESID 44 (L): -1.697 -0.155 -0.400 1.565 0.798 -0.796 RESID 45 (E): -3.897 -0.372 -0.951 -0.034 1.044 -0.311 RESID 46 (A): -2.544 -0.013 -0.937 0.172 0.298 -0.285 RESID 47 (Y): -0.902 0.183 0.010 -1.400 1.786 -0.179 RESID 48 (D): 0.075 0.071 -0.749 -0.438 -0.838 1.039 RESID 49 (I): 0.666 0.134 0.444 0.083 -0.781 -0.564 RESID 50 (L): 2.139 0.143 -0.773 -0.747 2.294 0.139 RESID 51 (L): -0.841 0.660 0.425 -0.757 -0.030 -0.060 RESID 52 (L): -2.125 0.005 -2.153 -0.423 -1.929 -0.039 RESID 53 (G): -1.593 ----- 2.871 -0.277 ----- 0.121 RESID 54 (I): 1.057 0.717 ----- -0.542 1.752 0.509 RESID 55 (P): ----- 0.404 -1.855 -0.208 -0.020 ----- RESID 56 (T): -5.433 -0.249 -2.268 -1.240 -0.670 -1.195 RESID 57 (W): 4.470 -1.962 -2.695 -0.091 1.774 -0.056 RESID 58 (Y): -6.735 0.140 -1.066 1.208 0.279 -2.628 RESID 59 (Y): -2.352 -0.348 1.142 1.961 -1.493 -0.340 RESID 60 (G): -2.700 ----- 0.551 1.125 ----- 0.194 RESID 61 (E): 4.256 -0.350 0.708 1.796 -2.431 0.187 RESID 62 (A): -1.231 -0.253 -1.177 0.101 1.341 0.132 RESID 63 (Q): 0.950 -0.348 -0.855 1.469 ----- -2.353 RESID 64 (C): 4.240 0.078 -1.586 -0.831 0.087 0.171 RESID 65 (D): 0.190 0.126 1.650 0.579 1.038 -1.515 RESID 66 (W): 3.146 -0.104 -0.667 1.326 0.268 -0.220 RESID 67 (D): -0.290 -0.136 1.883 0.340 1.646 0.160 RESID 68 (D): -2.327 -0.093 -0.120 0.340 -0.318 0.012 RESID 69 (F): 2.509 -0.070 0.779 -0.768 1.168 0.134 RESID 70 (F): 2.507 0.591 -0.332 -2.408 -0.731 -0.058 RESID 71 (P): ----- 0.043 1.578 1.330 -0.226 ----- RESID 72 (T): 0.909 -0.317 -0.161 1.242 -1.590 -0.047 RESID 73 (L): 1.271 -0.221 -0.337 -0.214 1.610 -0.292 RESID 74 (E): -4.140 -0.443 -0.271 -0.580 0.689 -0.027 RESID 75 (E): -1.254 0.103 0.571 -0.501 0.101 -0.220 RESID 76 (I): 3.086 0.115 0.258 -0.470 0.218 0.151 RESID 77 (D): 2.972 0.086 1.898 0.247 -3.021 0.782 RESID 78 (F): 3.521 -0.581 0.295 2.372 0.249 -0.931 RESID 79 (N): 1.721 -0.105 0.012 2.288 0.444 0.157 RESID 80 (G): 1.633 ----- -0.661 0.048 ----- 0.265 RESID 81 (K): -1.457 0.487 0.549 -0.270 -0.422 0.403 RESID 82 (L): 4.161 0.096 -0.742 -0.345 0.360 -0.201 RESID 83 (V): 0.606 0.544 -0.647 -1.040 0.065 -0.174 RESID 84 (A): 1.187 -0.326 -0.541 0.635 1.178 -0.081 RESID 85 (L): 2.676 0.229 -1.250 -0.461 1.200 2.274 RESID 86 (F): -7.365 0.191 0.202 -1.223 -0.438 -0.092 RESID 87 (G): -6.201 ----- -1.019 1.271 ----- 0.326 RESID 88 (C): -6.916 1.491 0.893 -2.470 2.822 -3.258 RESID 89 (G): -2.662 ----- 1.417 1.861 ----- -0.037 RESID 90 (D): 3.404 1.037 1.871 -0.522 -0.126 0.230 RESID 91 (Q): 2.078 -1.036 -1.053 2.397 0.611 1.566 RESID 92 (E): -3.661 0.421 0.404 -0.045 -0.143 -0.453 RESID 93 (D): 2.241 -0.312 -1.139 0.602 -2.283 -0.886 RESID 94 (Y): -3.172 -0.106 -1.526 -1.502 -0.976 -2.181 RESID 95 (A): -0.970 -0.027 1.495 1.475 2.235 -1.477 RESID 96 (E): -0.758 0.026 -0.968 -0.297 -0.339 0.719 RESID 97 (Y): 6.233 0.643 5.106 -0.111 1.341 -0.005 RESID 98 (F): 1.139 0.569 -1.214 -0.708 -0.575 -0.297 RESID 99 (C): -3.219 -0.026 0.546 2.766 -1.213 0.023 RESID 100 (D): -3.234 -0.395 1.409 1.042 0.526 -0.611 RESID 101 (A): -2.252 -0.057 -0.166 0.249 0.145 1.058 RESID 102 (L): -4.029 -0.237 0.651 -0.089 1.463 -0.257 RESID 103 (G): -1.202 ----- -0.449 -0.775 ----- -0.593 RESID 104 (T): 0.058 -0.069 0.104 -0.489 -0.587 0.120 RESID 105 (I): -2.309 0.084 0.313 1.088 0.411 0.340 RESID 106 (R): 5.217 -0.127 -1.228 -0.004 -2.630 -1.059 RESID 107 (D): -0.811 -0.066 -0.337 -0.134 -0.954 0.083 RESID 108 (I): -0.760 -0.127 0.671 0.402 0.486 -0.298 RESID 109 (I): -6.679 0.219 -0.035 -0.367 0.044 -0.800 RESID 110 (E): 4.629 0.054 0.234 2.012 -0.656 0.393 RESID 111 (P): ----- 0.265 -0.639 0.691 -0.303 ----- RESID 112 (R): -2.204 0.152 -0.784 0.541 0.693 -1.188 RESID 113 (G): 0.240 ----- 0.053 0.738 ----- -0.160 RESID 114 (A): -3.070 -0.546 -0.276 1.118 -0.014 -0.655 RESID 115 (T): 0.958 -0.167 -0.510 -0.063 0.046 -0.834 RESID 116 (I): 0.634 0.050 1.001 0.345 -1.310 0.246 RESID 117 (V): 1.288 -0.243 -0.682 -0.844 -2.389 -0.140 RESID 118 (G): 1.167 ----- 1.493 1.760 ----- 0.530 RESID 119 (H): 1.592 0.010 0.727 0.747 0.419 0.845 RESID 120 (W): -3.610 1.126 -1.817 -1.559 3.877 -0.476 RESID 121 (P): ----- 0.340 -0.642 0.670 -0.342 ----- RESID 122 (T): 0.676 0.164 0.826 -0.268 -0.306 -0.535 RESID 123 (A): 2.827 0.368 1.347 1.204 1.212 -0.719 RESID 124 (G): 6.895 ----- -0.363 0.742 ----- 0.904 RESID 125 (Y): -3.099 1.051 -0.387 -3.040 1.410 0.284 RESID 126 (H): 2.061 0.725 -0.865 -0.128 -2.143 2.396 RESID 127 (F): -1.978 0.629 -3.615 -0.925 0.232 1.463 RESID 128 (E): 0.119 0.141 -0.538 -0.807 1.430 -0.208 RESID 129 (A): 1.770 0.143 -1.509 0.861 1.839 0.982 RESID 130 (S): -6.349 0.393 1.607 -1.966 3.326 -0.349 RESID 131 (K): 4.991 -0.084 -0.891 0.779 -0.672 1.121 RESID 132 (G): -0.444 ----- -0.263 0.460 ----- 1.482 RESID 133 (L): -1.452 0.484 0.762 -0.361 -1.117 -0.387 RESID 134 (A): -1.806 0.025 -0.482 -1.171 -0.490 0.216 RESID 135 (D): -0.121 -0.196 -0.401 -0.298 -3.016 0.567 RESID 136 (D): -6.303 0.085 -0.672 0.778 -0.234 -0.190 RESID 137 (D): -3.466 0.196 1.538 -0.237 0.319 -0.070 RESID 138 (H): 0.736 0.275 1.171 1.233 -1.154 0.348 RESID 139 (F): 2.603 0.216 0.078 0.212 2.822 0.402 RESID 140 (V): 4.060 -0.445 -2.477 -0.952 0.692 0.265 RESID 141 (G): -0.816 ----- -1.537 -0.149 ----- -0.569 RESID 142 (L): -4.890 -1.123 -0.716 2.772 -1.250 -0.695 RESID 143 (A): -0.506 0.577 -0.895 -1.254 1.204 -2.149 RESID 144 (I): 5.372 0.847 -0.823 -5.106 -0.752 0.904 RESID 145 (D): 9.689 1.019 2.019 -1.077 -0.248 0.043 RESID 146 (E): 3.791 -0.284 1.646 0.424 1.940 -0.403 RESID 147 (D): 1.753 -0.389 1.763 2.081 0.355 -0.294 RESID 148 (R): -0.862 0.606 3.555 -4.033 -2.040 1.146 RESID 149 (Q): 0.819 0.527 1.815 -0.052 -0.790 0.043 RESID 150 (P): ----- 0.208 2.476 1.696 -0.500 ----- RESID 151 (E): 3.443 0.268 -0.247 -0.010 -1.531 2.191 RESID 152 (L): 1.795 -0.092 0.105 0.820 0.950 -0.382 RESID 153 (T): 1.863 -0.255 -1.721 0.095 0.538 -0.259 RESID 154 (A): 1.001 -0.164 0.703 1.273 -1.179 0.405 RESID 155 (E): 0.582 0.220 -0.896 -0.933 0.273 0.603 RESID 156 (R): 1.486 0.365 -1.523 0.619 0.908 -0.226 RESID 157 (V): 0.637 -0.597 -0.392 0.991 0.394 0.194 RESID 158 (E): -3.633 0.007 0.801 -0.343 -0.268 0.076 RESID 159 (K): -1.183 0.069 0.858 0.405 1.139 0.274 RESID 160 (W): 2.856 -0.299 -0.124 1.335 -0.605 0.537 RESID 161 (V): -1.172 0.118 1.155 -0.088 -1.047 0.474 RESID 162 (K): 3.686 0.046 -0.453 0.490 0.206 -0.237 RESID 163 (Q): 3.052 0.193 1.340 0.730 -0.136 0.171 RESID 164 (I): -2.284 0.364 0.450 0.804 0.452 0.962 RESID 165 (S): 2.515 -0.003 -0.179 0.244 -0.254 0.009 RESID 166 (E): 1.363 0.227 0.998 0.059 -0.254 -0.353 RESID 167 (E): 1.179 -0.052 0.347 1.472 1.128 0.793 RESID 168 (L): -0.586 -0.179 -0.607 0.028 1.003 0.616 RESID 169 (H): -0.901 0.085 0.620 -1.127 -1.157 0.045 RESID 170 (L): -0.797 -0.209 0.279 1.335 -0.339 -0.190 RESID 171 (D): -3.332 0.064 -0.180 -1.393 -0.682 0.392 RESID 172 (E): 2.941 0.037 0.942 -0.201 0.657 -0.959 RESID 173 (I): 2.317 -0.077 -0.160 0.294 -0.384 0.145 RESID 174 (L): 3.173 -0.024 0.243 -1.138 0.085 -0.236 RESID 175 (N): 0.725 0.005 -1.125 1.506 -0.062 -0.141 DATA CS_STAT_INFO N RMS: 3.708 ppm Count: 168 Average Difference: -0.074 +/- 3.718 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 189 Average Difference: -0.043 +/- 0.520 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 173 Average Difference: 0.047 +/- 1.244 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 174 Average Difference: -0.092 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 158 Average Difference: -0.057 +/- 1.186 ppm DATA CS_STAT_INFO HN RMS: 0.855 ppm Count: 168 Average Difference: -0.036 +/- 0.856 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.252 4.252 4.002 0.250 RESID 2 (A): C 174.479 174.479 176.946 -2.467 RESID 2 (A): CA 53.468 53.468 53.416 0.052 RESID 2 (A): CB 19.167 19.167 18.054 1.113 RESID 3 (I): N 116.571 116.571 113.831 2.740 RESID 3 (I): HA 4.545 4.545 4.361 0.184 RESID 3 (I): C 175.806 175.806 175.611 0.195 RESID 3 (I): CA 63.195 63.195 62.299 0.896 RESID 3 (I): CB 39.410 39.410 38.585 0.825 RESID 3 (I): H 8.456 8.456 8.015 0.441 RESID 4 (T): N 115.734 115.734 117.837 -2.103 RESID 4 (T): HA 5.124 5.124 5.007 0.117 RESID 4 (T): C 172.410 172.410 173.395 -0.985 RESID 4 (T): CA 61.724 61.724 60.898 0.826 RESID 4 (T): CB 70.059 70.059 70.598 -0.539 RESID 4 (T): H 8.244 8.244 7.919 0.325 RESID 5 (G): N 116.016 116.016 113.114 2.902 RESID 5 (G): C 171.077 171.077 172.202 -1.125 RESID 5 (G): CA 43.509 43.509 43.178 0.331 RESID 5 (G): H 8.554 8.554 8.548 0.006 RESID 6 (I): N 126.504 126.504 127.475 -0.971 RESID 6 (I): HA 5.451 5.451 4.714 0.737 RESID 6 (I): C 175.245 175.245 174.775 0.470 RESID 6 (I): CA 59.918 59.918 61.072 -1.154 RESID 6 (I): CB 38.208 38.208 38.293 -0.085 RESID 6 (I): H 8.719 8.719 9.179 -0.460 RESID 7 (F): N 127.559 127.559 127.191 0.368 RESID 7 (F): HA 5.613 5.613 5.510 0.103 RESID 7 (F): C 174.634 174.634 175.325 -0.691 RESID 7 (F): CA 55.663 55.663 54.172 1.492 RESID 7 (F): CB 41.688 41.688 40.382 1.306 RESID 7 (F): H 9.609 9.609 9.278 0.331 RESID 8 (F): N 120.006 120.006 120.245 -0.239 RESID 8 (F): HA 6.224 6.224 5.265 0.959 RESID 8 (F): C 171.212 171.212 174.449 -3.237 RESID 8 (F): CA 54.679 54.679 55.120 -0.441 RESID 8 (F): CB 43.521 43.521 41.815 1.706 RESID 8 (F): H 8.545 8.545 8.765 -0.220 RESID 9 (G): N 109.650 109.650 109.847 -0.197 RESID 9 (G): C 172.512 172.512 172.246 0.266 RESID 9 (G): CA 44.318 44.318 43.515 0.803 RESID 9 (G): H 7.701 7.701 7.989 -0.288 RESID 10 (S): N 115.953 115.953 116.446 -0.493 RESID 10 (S): HA 5.001 5.001 4.822 0.179 RESID 10 (S): C 173.439 173.439 173.080 0.359 RESID 10 (S): CA 58.308 58.308 58.187 0.121 RESID 10 (S): CB 66.423 66.423 66.818 -0.395 RESID 10 (S): H 8.634 8.634 8.313 0.321 RESID 11 (D): N 104.000 104.000 120.214 -16.214 RESID 11 (D): HA 4.974 4.974 4.479 0.495 RESID 11 (D): C 179.108 179.108 177.083 2.025 RESID 11 (D): CA 55.549 55.549 55.763 -0.214 RESID 11 (D): CB 40.100 40.100 41.188 -1.088 RESID 11 (D): H 11.201 11.201 8.832 2.369 RESID 12 (T): N 112.000 112.000 113.771 -1.771 RESID 12 (T): HA 4.804 4.804 4.318 0.486 RESID 12 (T): C 175.080 175.080 176.014 -0.934 RESID 12 (T): CA 60.237 60.237 62.741 -2.504 RESID 12 (T): CB 68.567 68.567 69.069 -0.502 RESID 12 (T): H 9.311 9.311 8.149 1.162 RESID 13 (G): N 112.221 112.221 109.679 2.542 RESID 13 (G): C 176.690 176.690 175.022 1.668 RESID 13 (G): CA 46.300 46.300 44.787 1.513 RESID 13 (G): H 8.000 8.000 8.336 -0.336 RESID 14 (N): N 128.520 128.520 119.077 9.443 RESID 14 (N): HA 4.626 4.626 4.492 0.134 RESID 14 (N): C 178.888 178.888 176.950 1.938 RESID 14 (N): CA 57.064 57.064 55.485 1.579 RESID 14 (N): CB 36.834 36.834 38.529 -1.695 RESID 14 (N): H 11.112 11.112 8.456 2.656 RESID 15 (T): N 122.550 122.550 115.625 6.925 RESID 15 (T): HA 4.369 4.369 4.047 0.322 RESID 15 (T): C 176.786 176.786 175.747 1.039 RESID 15 (T): CA 67.325 67.325 65.667 1.658 RESID 15 (T): CB 67.961 67.961 68.220 -0.259 RESID 15 (T): H 11.327 11.327 7.794 3.533 RESID 16 (E): N 120.578 120.578 122.237 -1.659 RESID 16 (E): HA 2.287 2.287 2.418 -0.131 RESID 16 (E): C 176.642 176.642 177.901 -1.259 RESID 16 (E): CA 59.069 59.069 59.409 -0.340 RESID 16 (E): CB 28.377 28.377 28.891 -0.514 RESID 16 (E): H 6.590 6.590 7.655 -1.065 RESID 17 (N): N 118.000 118.000 118.023 -0.023 RESID 17 (N): HA 4.310 4.310 4.443 -0.133 RESID 17 (N): C 178.255 178.255 177.756 0.499 RESID 17 (N): CA 56.301 56.301 55.778 0.523 RESID 17 (N): CB 37.638 37.638 37.940 -0.301 RESID 17 (N): H 7.705 7.705 7.580 0.125 RESID 18 (I): N 119.430 119.430 119.823 -0.393 RESID 18 (I): HA 3.652 3.652 3.800 -0.148 RESID 18 (I): C 177.564 177.564 177.787 -0.223 RESID 18 (I): CA 62.500 62.500 62.821 -0.321 RESID 18 (I): CB 34.551 34.551 36.452 -1.901 RESID 18 (I): H 8.141 8.141 7.290 0.851 RESID 19 (A): N 123.208 123.208 122.776 0.432 RESID 19 (A): HA 3.669 3.669 3.919 -0.250 RESID 19 (A): C 178.888 178.888 179.611 -0.723 RESID 19 (A): CA 55.655 55.655 55.596 0.059 RESID 19 (A): CB 18.815 18.815 18.130 0.686 RESID 19 (A): H 8.304 8.304 8.518 -0.214 RESID 20 (K): N 116.460 116.460 118.914 -2.454 RESID 20 (K): HA 3.816 3.816 4.048 -0.232 RESID 20 (K): C 179.666 179.666 179.130 0.536 RESID 20 (K): CA 59.822 59.822 59.372 0.450 RESID 20 (K): CB 32.098 32.098 32.351 -0.253 RESID 20 (K): H 7.722 7.722 7.918 -0.196 RESID 21 (M): N 123.880 123.880 119.080 4.800 RESID 21 (M): HA 3.946 3.946 4.041 -0.095 RESID 21 (M): C 179.435 179.435 178.812 0.623 RESID 21 (M): CA 59.662 59.662 59.309 0.353 RESID 21 (M): CB 34.262 34.262 32.550 1.712 RESID 21 (M): H 8.336 8.336 8.101 0.235 RESID 22 (I): N 122.065 122.065 120.035 2.030 RESID 22 (I): HA 3.245 3.245 3.550 -0.305 RESID 22 (I): C 177.592 177.592 177.671 -0.079 RESID 22 (I): CA 65.724 65.724 65.532 0.192 RESID 22 (I): CB 37.677 37.677 37.592 0.085 RESID 22 (I): H 8.500 8.500 8.072 0.428 RESID 23 (Q): N 119.264 119.264 119.942 -0.678 RESID 23 (Q): HA 3.444 3.444 3.871 -0.427 RESID 23 (Q): C 177.017 177.017 178.128 -1.111 RESID 23 (Q): CA 59.691 59.691 59.417 0.274 RESID 23 (Q): CB 27.848 27.848 28.756 -0.908 RESID 23 (Q): H 7.985 7.985 8.506 -0.521 RESID 24 (K): N 118.970 118.970 119.248 -0.278 RESID 24 (K): HA 3.920 3.920 4.002 -0.082 RESID 24 (K): C 178.427 178.427 179.055 -0.628 RESID 24 (K): CA 59.160 59.160 58.749 0.411 RESID 24 (K): CB 32.364 32.364 32.049 0.315 RESID 24 (K): H 7.942 7.942 8.269 -0.327 RESID 25 (Q): N 118.400 118.400 118.026 0.374 RESID 25 (Q): HA 4.003 4.003 4.085 -0.082 RESID 25 (Q): C 178.226 178.226 177.932 0.294 RESID 25 (Q): CA 58.083 58.083 58.081 0.002 RESID 25 (Q): CB 28.910 28.910 28.720 0.190 RESID 25 (Q): H 7.636 7.636 7.573 0.063 RESID 26 (L): N 119.080 119.080 118.024 1.056 RESID 26 (L): HA 4.019 4.019 4.140 -0.121 RESID 26 (L): C 177.247 177.247 176.971 0.276 RESID 26 (L): CA 57.069 57.069 56.116 0.953 RESID 26 (L): CB 43.149 43.149 42.871 0.278 RESID 26 (L): H 8.098 8.098 7.827 0.271 RESID 27 (G): N 107.750 107.750 104.254 3.496 RESID 27 (G): C 175.231 175.231 174.750 0.481 RESID 27 (G): CA 44.060 44.060 44.576 -0.516 RESID 27 (G): H 8.050 8.050 7.789 0.261 RESID 28 (K): N 125.187 125.187 123.100 2.087 RESID 28 (K): HA 4.223 4.223 4.226 -0.003 RESID 28 (K): C 176.372 176.372 177.033 -0.661 RESID 28 (K): CA 58.929 58.929 58.081 0.848 RESID 28 (K): CB 32.098 32.098 32.312 -0.214 RESID 28 (K): H 8.786 8.786 8.591 0.195 RESID 29 (D): N 115.960 115.960 116.381 -0.421 RESID 29 (D): HA 4.575 4.575 4.556 0.019 RESID 29 (D): C 176.437 176.437 177.186 -0.749 RESID 29 (D): CA 55.210 55.210 56.336 -1.126 RESID 29 (D): CB 39.802 39.802 40.782 -0.980 RESID 29 (D): H 8.919 8.919 8.428 0.491 RESID 30 (V): N 120.609 120.609 118.449 2.160 RESID 30 (V): HA 4.056 4.056 4.000 0.056 RESID 30 (V): C 174.656 174.656 174.964 -0.308 RESID 30 (V): CA 63.720 63.720 63.373 0.347 RESID 30 (V): CB 32.838 32.838 32.789 0.049 RESID 30 (V): H 7.573 7.573 7.486 0.087 RESID 31 (A): N 123.100 123.100 119.226 3.874 RESID 31 (A): HA 5.531 5.531 5.231 0.300 RESID 31 (A): C 175.174 175.174 174.851 0.323 RESID 31 (A): CA 50.162 50.162 50.415 -0.253 RESID 31 (A): CB 23.331 23.331 22.527 0.804 RESID 31 (A): H 7.951 7.951 8.107 -0.156 RESID 32 (D): N 121.576 121.576 119.849 1.727 RESID 32 (D): HA 4.869 4.869 5.120 -0.251 RESID 32 (D): C 174.771 174.771 174.254 0.517 RESID 32 (D): CA 52.412 52.412 52.089 0.323 RESID 32 (D): CB 43.787 43.787 45.438 -1.651 RESID 32 (D): H 8.175 8.175 8.709 -0.534 RESID 33 (V): N 120.428 120.428 121.701 -1.273 RESID 33 (V): HA 4.657 4.657 5.378 -0.721 RESID 33 (V): C 174.252 174.252 175.414 -1.162 RESID 33 (V): CA 61.303 61.303 61.315 -0.012 RESID 33 (V): CB 33.876 33.876 34.372 -0.496 RESID 33 (V): H 8.397 8.397 8.484 -0.087 RESID 34 (H): N 125.285 125.285 125.636 -0.351 RESID 34 (H): HA 4.553 4.553 4.959 -0.406 RESID 34 (H): C 171.920 171.920 172.715 -0.795 RESID 34 (H): CA 53.571 53.571 55.011 -1.440 RESID 34 (H): CB 33.420 33.420 34.841 -1.421 RESID 34 (H): H 8.945 8.945 9.733 -0.788 RESID 35 (D): N 124.120 124.120 117.584 6.536 RESID 35 (D): HA 3.297 3.297 4.715 -1.418 RESID 35 (D): C 179.780 179.780 176.324 3.456 RESID 35 (D): CA 51.756 51.756 52.167 -0.411 RESID 35 (D): CB 41.396 41.396 43.161 -1.765 RESID 35 (D): H 8.589 8.589 8.016 0.573 RESID 36 (I): N 106.681 106.681 122.874 -16.193 RESID 36 (I): HA 3.554 3.554 2.970 0.584 RESID 36 (I): C 175.404 175.404 175.572 -0.168 RESID 36 (I): CA 59.350 59.350 61.657 -2.307 RESID 36 (I): CB 39.271 39.271 37.074 2.197 RESID 36 (I): H 9.705 9.705 8.547 1.158 RESID 37 (A): N 123.095 123.095 119.974 3.121 RESID 37 (A): HA 4.089 4.089 3.917 0.172 RESID 37 (A): C 178.140 178.140 178.386 -0.246 RESID 37 (A): CA 53.616 53.616 54.040 -0.424 RESID 37 (A): CB 19.346 19.346 18.674 0.672 RESID 37 (A): H 8.261 8.261 7.832 0.429 RESID 38 (K): N 115.312 115.312 115.637 -0.325 RESID 38 (K): HA 4.611 4.611 4.128 0.483 RESID 38 (K): C 176.498 176.498 177.299 -0.801 RESID 38 (K): CA 54.147 54.147 56.598 -2.451 RESID 38 (K): CB 33.426 33.426 33.040 0.386 RESID 38 (K): H 7.437 7.437 7.512 -0.075 RESID 39 (S): N 115.623 115.623 116.101 -0.478 RESID 39 (S): HA 5.019 5.019 4.098 0.921 RESID 39 (S): C 171.402 171.402 173.268 -1.866 RESID 39 (S): CA 58.929 58.929 59.363 -0.434 RESID 39 (S): CB 65.538 65.538 63.349 2.189 RESID 39 (S): H 7.051 7.051 7.277 -0.226 RESID 40 (S): N 118.860 118.860 115.460 3.400 RESID 40 (S): HA 5.025 5.025 4.880 0.145 RESID 40 (S): C 174.741 174.741 174.673 0.068 RESID 40 (S): CA 56.003 56.003 56.903 -0.900 RESID 40 (S): CB 67.416 67.416 66.566 0.850 RESID 40 (S): H 9.377 9.377 8.316 1.061 RESID 41 (K): N 122.504 122.504 123.786 -1.282 RESID 41 (K): HA 3.738 3.738 4.124 -0.386 RESID 41 (K): C 177.391 177.391 178.370 -0.979 RESID 41 (K): CA 60.973 60.973 59.924 1.049 RESID 41 (K): CB 33.307 33.307 32.492 0.815 RESID 41 (K): H 9.098 9.098 8.908 0.190 RESID 42 (E): N 115.836 115.836 115.460 0.376 RESID 42 (E): HA 4.128 4.128 4.339 -0.211 RESID 42 (E): C 178.773 178.773 178.138 0.635 RESID 42 (E): CA 59.992 59.992 58.224 1.768 RESID 42 (E): CB 28.644 28.644 29.324 -0.680 RESID 42 (E): H 8.839 8.839 8.676 0.163 RESID 43 (D): N 119.589 119.589 121.046 -1.457 RESID 43 (D): HA 4.486 4.486 4.502 -0.016 RESID 43 (D): C 177.564 177.564 178.215 -0.651 RESID 43 (D): CA 57.601 57.601 56.817 0.784 RESID 43 (D): CB 40.806 40.806 40.912 -0.106 RESID 43 (D): H 7.794 7.794 7.774 0.020 RESID 44 (L): N 118.745 118.745 119.924 -1.179 RESID 44 (L): HA 3.971 3.971 4.302 -0.331 RESID 44 (L): C 178.600 178.600 178.488 0.112 RESID 44 (L): CA 59.882 59.882 58.404 1.478 RESID 44 (L): CB 42.724 42.724 42.135 0.589 RESID 44 (L): H 6.854 6.854 7.947 -1.093 RESID 45 (E): N 114.280 114.280 116.467 -2.187 RESID 45 (E): HA 3.627 3.627 3.905 -0.278 RESID 45 (E): C 176.988 176.988 178.530 -1.542 RESID 45 (E): CA 58.676 58.676 58.742 -0.066 RESID 45 (E): CB 30.238 30.238 29.659 0.579 RESID 45 (E): H 7.571 7.571 7.604 -0.033 RESID 46 (A): N 118.860 118.860 121.661 -2.801 RESID 46 (A): HA 4.038 4.038 4.253 -0.215 RESID 46 (A): C 176.901 176.901 178.060 -1.159 RESID 46 (A): CA 53.319 53.319 52.641 0.678 RESID 46 (A): CB 19.081 19.081 19.212 -0.131 RESID 46 (A): H 7.026 7.026 7.321 -0.295 RESID 47 (Y): N 115.674 115.674 117.953 -2.279 RESID 47 (Y): HA 4.731 4.731 4.365 0.366 RESID 47 (Y): C 175.807 175.807 175.752 0.055 RESID 47 (Y): CA 57.607 57.607 60.279 -2.672 RESID 47 (Y): CB 41.662 41.662 39.281 2.381 RESID 47 (Y): H 7.277 7.277 7.653 -0.376 RESID 48 (D): N 121.598 121.598 120.492 1.106 RESID 48 (D): HA 4.908 4.908 4.892 0.016 RESID 48 (D): C 175.030 175.030 175.578 -0.548 RESID 48 (D): CA 55.208 55.208 55.033 0.175 RESID 48 (D): CB 41.646 41.646 43.056 -1.409 RESID 48 (D): H 9.546 9.546 8.832 0.714 RESID 49 (I): N 119.608 119.608 120.275 -0.667 RESID 49 (I): HA 5.294 5.294 5.043 0.251 RESID 49 (I): C 175.059 175.059 174.308 0.751 RESID 49 (I): CA 60.530 60.530 60.528 0.002 RESID 49 (I): CB 40.068 40.068 40.034 0.034 RESID 49 (I): H 7.331 7.331 7.637 -0.306 RESID 50 (L): N 127.901 127.901 127.245 0.656 RESID 50 (L): HA 5.660 5.660 4.905 0.755 RESID 50 (L): C 174.598 174.598 175.089 -0.491 RESID 50 (L): CA 52.819 52.819 52.818 0.001 RESID 50 (L): CB 48.037 48.037 43.897 4.140 RESID 50 (L): H 9.095 9.095 8.872 0.223 RESID 51 (L): N 123.440 123.440 124.863 -1.423 RESID 51 (L): HA 6.032 6.032 5.316 0.716 RESID 51 (L): C 175.894 175.894 175.270 0.624 RESID 51 (L): CA 53.311 53.311 54.041 -0.730 RESID 51 (L): CB 44.318 44.318 44.851 -0.533 RESID 51 (L): H 9.275 9.275 9.022 0.253 RESID 52 (L): N 123.320 123.320 125.359 -2.039 RESID 52 (L): HA 5.656 5.656 5.420 0.236 RESID 52 (L): C 173.763 173.763 176.013 -2.250 RESID 52 (L): CA 52.877 52.877 53.393 -0.516 RESID 52 (L): CB 41.486 41.486 43.834 -2.348 RESID 52 (L): H 9.024 9.024 9.083 -0.059 RESID 53 (G): N 110.739 110.739 112.096 -1.357 RESID 53 (G): C 174.530 174.530 171.542 2.988 RESID 53 (G): CA 42.989 42.989 43.254 -0.265 RESID 53 (G): H 9.283 9.283 9.234 0.049 RESID 54 (I): N 126.032 126.032 124.962 1.070 RESID 54 (I): HA 5.206 5.206 4.156 1.050 RESID 54 (I): CA 56.007 56.007 56.715 -0.708 RESID 54 (I): CB 42.990 42.990 41.941 1.050 RESID 54 (I): H 9.136 9.136 8.421 0.715 RESID 55 (P): HA 5.317 5.317 5.000 0.317 RESID 55 (P): C 174.771 174.771 176.413 -1.642 RESID 55 (P): CA 61.748 61.748 62.069 -0.321 RESID 55 (P): CB 33.014 33.014 33.337 -0.323 RESID 56 (T): N 113.710 113.710 112.907 0.803 RESID 56 (T): HA 4.582 4.582 5.003 -0.421 RESID 56 (T): C 171.719 171.719 172.915 -1.196 RESID 56 (T): CA 62.383 62.383 61.888 0.495 RESID 56 (T): CB 69.692 69.692 72.147 -2.455 RESID 56 (T): H 6.599 6.599 7.805 -1.206 RESID 57 (W): N 130.050 130.050 122.394 7.656 RESID 57 (W): HA 2.626 2.626 4.581 -1.955 RESID 57 (W): C 172.611 172.611 175.314 -2.703 RESID 57 (W): CA 56.275 56.275 57.131 -0.856 RESID 57 (W): CB 34.754 34.754 32.097 2.657 RESID 57 (W): H 8.865 8.865 8.884 -0.019 RESID 58 (Y): N 112.793 112.793 116.552 -3.759 RESID 58 (Y): HA 4.216 4.216 4.021 0.195 RESID 58 (Y): C 173.619 173.619 175.281 -1.662 RESID 58 (Y): CA 59.200 59.200 60.740 -1.540 RESID 58 (Y): CB 36.200 36.200 36.605 -0.405 RESID 58 (Y): H 5.730 5.730 8.459 -2.729 RESID 59 (Y): N 112.220 112.220 115.733 -3.513 RESID 59 (Y): HA 3.395 3.395 4.377 -0.982 RESID 59 (Y): C 175.865 175.865 174.177 1.688 RESID 59 (Y): CA 59.460 59.460 56.404 3.056 RESID 59 (Y): CB 33.610 33.610 38.261 -4.651 RESID 59 (Y): H 7.661 7.661 7.610 0.051 RESID 60 (G): N 104.550 104.550 107.879 -3.329 RESID 60 (G): C 174.483 174.483 174.632 -0.149 RESID 60 (G): CA 46.178 46.178 45.303 0.875 RESID 60 (G): H 8.142 8.142 7.817 0.325 RESID 61 (E): N 120.991 120.991 120.077 0.914 RESID 61 (E): HA 4.438 4.438 4.578 -0.140 RESID 61 (E): C 175.548 175.548 175.774 -0.226 RESID 61 (E): CA 55.476 55.476 55.008 0.468 RESID 61 (E): CB 30.500 30.500 31.110 -0.610 RESID 61 (E): H 8.307 8.307 8.059 0.248 RESID 62 (A): N 122.750 122.750 124.371 -1.621 RESID 62 (A): HA 4.206 4.206 4.483 -0.277 RESID 62 (A): C 176.671 176.671 177.234 -0.563 RESID 62 (A): CA 51.810 51.810 51.700 0.110 RESID 62 (A): CB 21.206 21.206 19.991 1.214 RESID 62 (A): H 8.722 8.722 8.573 0.149 RESID 63 (Q): N 120.579 120.579 117.068 3.511 RESID 63 (Q): HA 3.886 3.886 4.234 -0.348 RESID 63 (Q): C 176.757 176.757 177.258 -0.501 RESID 63 (Q): CA 57.609 57.609 55.503 2.106 RESID 63 (Q): H 6.302 6.302 8.483 -2.181 RESID 64 (C): N 125.487 125.487 120.729 4.758 RESID 64 (C): HA 4.111 4.111 4.058 0.053 RESID 64 (C): C 174.972 174.972 176.342 -1.370 RESID 64 (C): CA 61.489 61.489 62.640 -1.151 RESID 64 (C): CB 27.582 27.582 27.630 -0.048 RESID 64 (C): H 9.091 9.091 8.824 0.267 RESID 65 (D): N 120.298 120.298 120.523 -0.225 RESID 65 (D): HA 4.399 4.399 4.426 -0.027 RESID 65 (D): C 179.000 179.000 178.543 0.457 RESID 65 (D): CA 58.132 58.132 57.250 0.882 RESID 65 (D): CB 41.223 41.223 40.402 0.821 RESID 65 (D): H 7.093 7.093 7.832 -0.739 RESID 66 (W): N 122.608 122.608 121.177 1.431 RESID 66 (W): HA 4.216 4.216 4.020 0.196 RESID 66 (W): C 176.930 176.930 177.623 -0.693 RESID 66 (W): CA 60.523 60.523 59.590 0.933 RESID 66 (W): CB 29.961 29.961 29.413 0.548 RESID 66 (W): H 7.394 7.394 9.139 -1.745 RESID 67 (D): N 118.860 118.860 118.316 0.544 RESID 67 (D): HA 3.525 3.525 3.951 -0.426 RESID 67 (D): C 179.579 179.579 177.642 1.937 RESID 67 (D): CA 57.341 57.341 57.162 0.179 RESID 67 (D): CB 42.400 42.400 40.728 1.672 RESID 67 (D): H 8.087 8.087 7.884 0.203 RESID 68 (D): N 116.220 116.220 118.784 -2.564 RESID 68 (D): HA 4.356 4.356 4.423 -0.068 RESID 68 (D): C 176.873 176.873 177.250 -0.377 RESID 68 (D): CA 56.255 56.255 56.163 0.092 RESID 68 (D): CB 40.807 40.807 41.151 -0.344 RESID 68 (D): H 8.056 8.056 7.907 0.149 RESID 69 (F): N 120.493 120.493 118.079 2.414 RESID 69 (F): HA 4.363 4.363 4.315 0.048 RESID 69 (F): C 177.103 177.103 176.224 0.879 RESID 69 (F): CA 58.929 58.929 59.540 -0.611 RESID 69 (F): CB 41.530 41.530 39.908 1.622 RESID 69 (F): H 7.659 7.659 7.459 0.200 RESID 70 (F): N 122.293 122.293 119.801 2.492 RESID 70 (F): HA 5.018 5.018 4.272 0.746 RESID 70 (F): C 174.396 174.396 174.650 -0.254 RESID 70 (F): CA 59.123 59.123 61.698 -2.575 RESID 70 (F): CB 34.755 34.755 35.452 -0.697 RESID 70 (F): H 8.197 8.197 8.343 -0.146 RESID 71 (P): HA 4.398 4.398 4.511 -0.113 RESID 71 (P): C 179.118 179.118 177.489 1.629 RESID 71 (P): CA 66.367 66.367 64.780 1.587 RESID 71 (P): CB 30.930 30.930 31.164 -0.234 RESID 72 (T): N 114.461 114.461 113.912 0.549 RESID 72 (T): HA 3.816 3.816 4.108 -0.292 RESID 72 (T): C 176.498 176.498 176.466 0.032 RESID 72 (T): CA 65.803 65.803 64.429 1.374 RESID 72 (T): CB 67.203 67.203 68.823 -1.620 RESID 72 (T): H 7.534 7.534 7.473 0.061 RESID 73 (L): N 124.812 124.812 123.592 1.220 RESID 73 (L): HA 4.090 4.090 4.120 -0.030 RESID 73 (L): C 177.996 177.996 178.283 -0.287 RESID 73 (L): CA 58.151 58.151 57.920 0.231 RESID 73 (L): CB 43.786 43.786 42.159 1.627 RESID 73 (L): H 8.123 8.123 8.139 -0.016 RESID 74 (E): N 111.877 111.877 116.708 -4.831 RESID 74 (E): HA 3.825 3.825 4.113 -0.288 RESID 74 (E): C 176.930 176.930 177.216 -0.286 RESID 74 (E): CA 57.675 57.675 58.466 -0.791 RESID 74 (E): CB 30.021 30.021 29.028 0.993 RESID 74 (E): H 7.933 7.933 7.949 -0.016 RESID 75 (E): N 116.571 116.571 117.077 -0.506 RESID 75 (E): HA 4.347 4.347 4.239 0.108 RESID 75 (E): C 177.045 177.045 176.816 0.229 RESID 75 (E): CA 56.026 56.026 56.184 -0.158 RESID 75 (E): CB 30.509 30.509 30.167 0.342 RESID 75 (E): H 7.659 7.659 7.699 -0.040 RESID 76 (I): N 123.080 123.080 121.308 1.772 RESID 76 (I): HA 3.777 3.777 3.923 -0.146 RESID 76 (I): C 174.656 174.656 175.074 -0.418 RESID 76 (I): CA 62.074 62.074 61.271 0.803 RESID 76 (I): CB 39.005 39.005 38.672 0.333 RESID 76 (I): H 7.468 7.468 7.299 0.169 RESID 77 (D): N 126.540 126.540 124.933 1.607 RESID 77 (D): HA 4.813 4.813 4.573 0.240 RESID 77 (D): C 176.614 176.614 175.164 1.450 RESID 77 (D): CA 53.141 53.141 54.303 -1.162 RESID 77 (D): CB 40.865 40.865 41.543 -0.678 RESID 77 (D): H 8.605 8.605 8.221 0.384 RESID 78 (F): N 124.583 124.583 123.053 1.530 RESID 78 (F): HA 4.160 4.160 4.689 -0.529 RESID 78 (F): C 175.347 175.347 175.154 0.193 RESID 78 (F): CA 59.142 59.142 56.812 2.330 RESID 78 (F): CB 40.168 40.168 40.204 -0.036 RESID 78 (F): H 8.053 8.053 8.059 -0.006 RESID 79 (N): N 121.321 121.321 120.803 0.518 RESID 79 (N): HA 4.517 4.517 4.547 -0.030 RESID 79 (N): C 176.815 176.815 176.489 0.326 RESID 79 (N): CA 56.452 56.452 55.278 1.175 RESID 79 (N): CB 38.739 38.739 38.201 0.538 RESID 79 (N): H 8.695 8.695 8.532 0.163 RESID 80 (G): N 114.150 114.150 112.780 1.370 RESID 80 (G): C 174.195 174.195 174.632 -0.437 RESID 80 (G): CA 45.646 45.646 45.454 0.192 RESID 80 (G): H 8.646 8.646 8.435 0.211 RESID 81 (K): N 119.318 119.318 121.360 -2.042 RESID 81 (K): HA 5.037 5.037 4.349 0.688 RESID 81 (K): C 176.268 176.268 175.803 0.465 RESID 81 (K): CA 55.996 55.996 56.548 -0.552 RESID 81 (K): CB 33.955 33.955 33.978 -0.023 RESID 81 (K): H 8.295 8.295 8.006 0.289 RESID 82 (L): N 127.000 127.000 122.452 4.548 RESID 82 (L): HA 5.230 5.230 5.090 0.140 RESID 82 (L): C 175.347 175.347 176.063 -0.716 RESID 82 (L): CA 53.804 53.804 54.186 -0.382 RESID 82 (L): CB 44.151 44.151 43.544 0.608 RESID 82 (L): H 8.407 8.407 8.749 -0.342 RESID 83 (V): N 121.665 121.665 121.271 0.394 RESID 83 (V): HA 5.840 5.840 5.345 0.495 RESID 83 (V): C 173.417 173.417 174.125 -0.708 RESID 83 (V): CA 59.202 59.202 60.031 -0.829 RESID 83 (V): CB 36.348 36.348 35.922 0.426 RESID 83 (V): H 8.960 8.960 9.066 -0.106 RESID 84 (A): N 128.017 128.017 126.708 1.309 RESID 84 (A): HA 5.333 5.333 5.517 -0.184 RESID 84 (A): C 175.231 175.231 175.583 -0.352 RESID 84 (A): CA 50.428 50.428 50.014 0.414 RESID 84 (A): CB 24.128 24.128 23.145 0.983 RESID 84 (A): H 9.021 9.021 8.921 0.100 RESID 85 (L): N 124.220 124.220 120.568 3.652 RESID 85 (L): HA 5.612 5.612 5.612 -0.000 RESID 85 (L): C 174.454 174.454 175.823 -1.369 RESID 85 (L): CA 52.973 52.973 53.054 -0.082 RESID 85 (L): CB 45.912 45.912 45.178 0.734 RESID 85 (L): H 11.134 11.134 8.896 2.238 RESID 86 (F): N 114.461 114.461 116.439 -1.978 RESID 86 (F): HA 5.222 5.222 5.328 -0.106 RESID 86 (F): C 173.619 173.619 173.817 -0.198 RESID 86 (F): CA 54.678 54.678 55.247 -0.569 RESID 86 (F): CB 42.980 42.980 41.842 1.138 RESID 86 (F): H 8.829 8.829 8.605 0.224 RESID 87 (G): N 104.437 104.437 105.594 -1.157 RESID 87 (G): C 170.423 170.423 171.423 -1.000 RESID 87 (G): CA 45.930 45.930 45.104 0.826 RESID 87 (G): H 8.496 8.496 8.666 -0.170 RESID 88 (C): N 114.166 114.166 118.636 -4.470 RESID 88 (C): HA 6.003 6.003 5.397 0.606 RESID 88 (C): C 174.425 174.425 173.289 1.136 RESID 88 (C): CA 56.538 56.538 56.693 -0.155 RESID 88 (C): CB 31.301 31.301 30.880 0.422 RESID 88 (C): H 5.354 5.354 8.021 -2.667 RESID 89 (G): N 109.463 109.463 109.494 -0.031 RESID 89 (G): C 173.187 173.187 171.247 1.940 RESID 89 (G): CA 46.443 46.443 45.009 1.434 RESID 89 (G): H 8.404 8.404 8.072 0.332 RESID 90 (D): N 123.090 123.090 119.470 3.620 RESID 90 (D): HA 5.799 5.799 5.581 0.218 RESID 90 (D): C 176.095 176.095 175.567 0.528 RESID 90 (D): CA 52.553 52.553 52.538 0.016 RESID 90 (D): CB 43.255 43.255 43.710 -0.455 RESID 90 (D): H 8.698 8.698 8.309 0.389 RESID 91 (Q): N 123.780 123.780 122.300 1.480 RESID 91 (Q): HA 3.696 3.696 4.580 -0.884 RESID 91 (Q): C 173.639 173.639 175.351 -1.712 RESID 91 (Q): CA 57.060 57.060 55.431 1.629 RESID 91 (Q): CB 29.441 29.441 29.005 0.436 RESID 91 (Q): H 9.675 9.675 8.394 1.281 RESID 92 (E): N 118.631 118.631 122.759 -4.128 RESID 92 (E): HA 4.591 4.591 4.004 0.587 RESID 92 (E): C 177.247 177.247 177.128 0.119 RESID 92 (E): CA 57.336 57.336 59.510 -2.174 RESID 92 (E): CB 30.770 30.770 29.460 1.310 RESID 92 (E): H 8.396 8.396 8.294 0.102 RESID 93 (D): N 120.889 120.889 117.956 2.933 RESID 93 (D): HA 4.282 4.282 4.535 -0.253 RESID 93 (D): C 175.986 175.986 177.793 -1.807 RESID 93 (D): CA 55.425 55.425 55.648 -0.223 RESID 93 (D): CB 40.250 40.250 41.455 -1.205 RESID 93 (D): H 7.779 7.779 8.145 -0.366 RESID 94 (Y): N 117.028 117.028 120.406 -3.378 RESID 94 (Y): HA 4.685 4.685 4.823 -0.138 RESID 94 (Y): C 175.519 175.519 175.895 -0.376 RESID 94 (Y): CA 56.379 56.379 56.071 0.308 RESID 94 (Y): CB 36.842 36.842 35.922 0.920 RESID 94 (Y): H 6.693 6.693 7.879 -1.186 RESID 95 (A): N 121.950 121.950 123.003 -1.053 RESID 95 (A): HA 4.156 4.156 4.167 -0.011 RESID 95 (A): C 179.723 179.723 178.182 1.541 RESID 95 (A): CA 55.923 55.923 54.682 1.240 RESID 95 (A): CB 20.555 20.555 18.988 1.567 RESID 95 (A): H 6.962 6.962 7.929 -0.967 RESID 96 (E): N 115.884 115.884 116.755 -0.871 RESID 96 (E): HA 4.306 4.306 4.469 -0.163 RESID 96 (E): C 174.684 174.684 175.629 -0.945 RESID 96 (E): CA 56.985 56.985 56.443 0.542 RESID 96 (E): CB 29.176 29.176 29.579 -0.403 RESID 96 (E): H 9.327 9.327 8.655 0.672 RESID 97 (Y): N 121.836 121.836 117.249 4.587 RESID 97 (Y): HA 5.409 5.409 5.047 0.362 RESID 97 (Y): C 179.953 179.953 175.092 4.861 RESID 97 (Y): CA 56.442 56.442 55.570 0.872 RESID 97 (Y): CB 41.292 41.292 38.920 2.372 RESID 97 (Y): H 8.175 8.175 8.117 0.058 RESID 98 (F): N 124.580 124.580 123.986 0.594 RESID 98 (F): HA 5.137 5.137 4.594 0.543 RESID 98 (F): C 174.742 174.742 175.782 -1.040 RESID 98 (F): CA 58.663 58.663 58.907 -0.244 RESID 98 (F): CB 38.655 38.655 39.290 -0.635 RESID 98 (F): H 7.889 7.889 7.957 -0.068 RESID 99 (C): N 120.329 120.329 124.444 -4.115 RESID 99 (C): HA 3.652 3.652 3.665 -0.013 RESID 99 (C): C 175.087 175.087 175.554 -0.467 RESID 99 (C): CA 62.876 62.876 60.244 2.632 RESID 99 (C): CB 24.000 24.000 25.054 -1.054 RESID 99 (C): H 8.617 8.617 8.689 -0.072 RESID 100 (D): N 116.705 116.705 121.767 -5.062 RESID 100 (D): HA 3.945 3.945 4.291 -0.346 RESID 100 (D): C 178.888 178.888 177.196 1.692 RESID 100 (D): CA 58.128 58.128 57.657 0.471 RESID 100 (D): CB 41.950 41.950 41.175 0.775 RESID 100 (D): H 7.104 7.104 8.061 -0.957 RESID 101 (A): N 118.631 118.631 121.546 -2.915 RESID 101 (A): HA 4.151 4.151 4.233 -0.082 RESID 101 (A): C 178.600 178.600 179.487 -0.887 RESID 101 (A): CA 54.397 54.397 54.171 0.226 RESID 101 (A): CB 18.810 18.810 18.620 0.190 RESID 101 (A): H 8.716 8.716 7.748 0.968 RESID 102 (L): N 115.083 115.083 119.448 -4.365 RESID 102 (L): HA 3.614 3.614 3.881 -0.267 RESID 102 (L): C 179.573 179.573 179.029 0.544 RESID 102 (L): CA 57.844 57.844 57.702 0.142 RESID 102 (L): CB 42.714 42.714 41.515 1.199 RESID 102 (L): H 7.171 7.171 8.027 -0.856 RESID 103 (G): N 104.501 104.501 105.253 -0.752 RESID 103 (G): C 175.145 175.145 175.407 -0.262 RESID 103 (G): CA 46.708 46.708 47.337 -0.629 RESID 103 (G): H 7.365 7.365 8.340 -0.975 RESID 104 (T): N 118.860 118.860 119.556 -0.696 RESID 104 (T): HA 3.737 3.737 3.790 -0.053 RESID 104 (T): C 176.354 176.354 176.568 -0.214 RESID 104 (T): CA 65.799 65.799 66.724 -0.925 RESID 104 (T): CB 67.961 67.961 68.566 -0.605 RESID 104 (T): H 7.343 7.343 7.295 0.048 RESID 105 (I): N 118.663 118.663 121.322 -2.659 RESID 105 (I): HA 3.504 3.504 3.510 -0.006 RESID 105 (I): C 177.391 177.391 177.275 0.116 RESID 105 (I): CA 65.550 65.550 64.923 0.627 RESID 105 (I): CB 37.750 37.750 37.394 0.356 RESID 105 (I): H 7.589 7.589 7.780 -0.191 RESID 106 (R): N 126.041 126.041 120.578 5.463 RESID 106 (R): HA 3.580 3.580 3.816 -0.236 RESID 106 (R): C 176.614 176.614 178.078 -1.464 RESID 106 (R): CA 60.267 60.267 60.266 0.001 RESID 106 (R): CB 27.316 27.316 30.029 -2.713 RESID 106 (R): H 7.307 7.307 8.185 -0.878 RESID 107 (D): N 117.480 117.480 117.926 -0.446 RESID 107 (D): HA 4.348 4.348 4.427 -0.079 RESID 107 (D): C 177.189 177.189 177.952 -0.763 RESID 107 (D): CA 56.500 56.500 57.017 -0.517 RESID 107 (D): CB 39.674 39.674 40.727 -1.053 RESID 107 (D): H 8.202 8.202 8.299 -0.097 RESID 108 (I): N 117.715 117.715 118.597 -0.882 RESID 108 (I): HA 3.856 3.856 3.875 -0.019 RESID 108 (I): C 178.427 178.427 177.547 0.880 RESID 108 (I): CA 63.977 63.977 64.299 -0.322 RESID 108 (I): CB 39.451 39.451 38.762 0.689 RESID 108 (I): H 7.107 7.107 7.251 -0.144 RESID 109 (I): N 111.534 111.534 117.500 -5.966 RESID 109 (I): HA 3.735 3.735 3.864 -0.129 RESID 109 (I): C 177.305 177.305 177.882 -0.577 RESID 109 (I): CA 64.605 64.605 64.259 0.346 RESID 109 (I): CB 37.411 37.411 37.772 -0.361 RESID 109 (I): H 7.501 7.501 8.459 -0.958 RESID 110 (E): N 127.123 127.123 122.662 4.461 RESID 110 (E): HA 4.298 4.298 4.271 0.027 RESID 110 (E): C 177.391 177.391 176.248 1.143 RESID 110 (E): CA 62.331 62.331 60.387 1.944 RESID 110 (E): CB 27.848 27.848 28.326 -0.478 RESID 110 (E): H 8.867 8.867 8.392 0.475 RESID 111 (P): HA 4.616 4.616 4.333 0.283 RESID 111 (P): C 177.417 177.417 177.432 -0.015 RESID 111 (P): CA 65.235 65.235 64.530 0.705 RESID 111 (P): CB 31.035 31.035 31.414 -0.379 RESID 112 (R): N 114.612 114.612 115.779 -1.167 RESID 112 (R): HA 4.568 4.568 4.580 -0.013 RESID 112 (R): C 175.792 175.792 176.720 -0.928 RESID 112 (R): CA 55.741 55.741 54.635 1.106 RESID 112 (R): CB 30.504 30.504 29.786 0.718 RESID 112 (R): H 6.542 6.542 7.821 -1.279 RESID 113 (G): N 106.474 106.474 106.884 -0.410 RESID 113 (G): C 174.347 174.347 174.021 0.326 RESID 113 (G): CA 45.640 45.640 45.385 0.255 RESID 113 (G): H 7.845 7.845 7.781 0.064 RESID 114 (A): N 122.280 122.280 123.569 -1.289 RESID 114 (A): HA 4.279 4.279 4.727 -0.448 RESID 114 (A): C 176.785 176.785 177.340 -0.555 RESID 114 (A): CA 53.391 53.391 52.566 0.824 RESID 114 (A): CB 19.612 19.612 19.352 0.260 RESID 114 (A): H 7.535 7.535 7.374 0.161 RESID 115 (T): N 120.909 120.909 120.815 0.094 RESID 115 (T): HA 4.478 4.478 4.569 -0.091 RESID 115 (T): C 172.963 172.963 173.582 -0.619 RESID 115 (T): CA 62.825 62.825 62.779 0.046 RESID 115 (T): CB 69.501 69.501 69.547 -0.046 RESID 115 (T): H 7.902 7.902 8.944 -1.042 RESID 116 (I): N 129.162 129.162 129.371 -0.209 RESID 116 (I): HA 5.297 5.297 5.080 0.217 RESID 116 (I): C 177.056 177.056 175.629 1.427 RESID 116 (I): CA 60.523 60.523 60.549 -0.026 RESID 116 (I): CB 38.300 38.300 39.115 -0.815 RESID 116 (I): H 8.784 8.784 8.902 -0.118 RESID 117 (V): N 122.981 122.981 121.256 1.725 RESID 117 (V): HA 4.594 4.594 4.738 -0.144 RESID 117 (V): C 175.190 175.190 176.194 -1.004 RESID 117 (V): CA 58.929 58.929 58.888 0.041 RESID 117 (V): CB 32.364 32.364 34.669 -2.305 RESID 117 (V): H 8.812 8.812 8.796 0.016 RESID 118 (G): N 108.558 108.558 107.055 1.503 RESID 118 (G): C 175.792 175.792 174.896 0.896 RESID 118 (G): CA 47.746 47.746 45.722 2.024 RESID 118 (G): H 9.297 9.297 9.067 0.230 RESID 119 (H): N 118.402 118.402 119.386 -0.984 RESID 119 (H): HA 4.772 4.772 4.869 -0.097 RESID 119 (H): C 175.866 175.866 175.276 0.590 RESID 119 (H): CA 55.602 55.602 57.274 -1.672 RESID 119 (H): CB 28.856 28.856 29.993 -1.137 RESID 119 (H): H 8.901 8.901 8.172 0.729 RESID 120 (W): N 124.300 124.300 126.372 -2.072 RESID 120 (W): HA 6.293 6.293 5.190 1.103 RESID 120 (W): C 173.113 173.113 172.888 0.225 RESID 120 (W): CA 53.504 53.504 53.924 -0.420 RESID 120 (W): CB 35.286 35.286 32.838 2.448 RESID 120 (W): H 8.455 8.455 9.006 -0.551 RESID 121 (P): HA 4.597 4.597 3.953 0.644 RESID 121 (P): C 176.243 176.243 176.440 -0.197 RESID 121 (P): CA 63.450 63.450 62.611 0.839 RESID 121 (P): CB 32.097 32.097 32.288 -0.191 RESID 122 (T): N 110.568 110.568 112.807 -2.239 RESID 122 (T): HA 4.232 4.232 3.772 0.460 RESID 122 (T): C 176.424 176.424 176.078 0.346 RESID 122 (T): CA 62.079 62.079 64.227 -2.148 RESID 122 (T): CB 68.758 68.758 68.602 0.156 RESID 122 (T): H 7.560 7.560 8.023 -0.463 RESID 123 (A): N 126.038 126.038 123.431 2.607 RESID 123 (A): HA 4.269 4.269 3.949 0.320 RESID 123 (A): C 178.862 178.862 178.136 0.726 RESID 123 (A): CA 53.882 53.882 52.805 1.077 RESID 123 (A): CB 18.284 18.284 17.080 1.204 RESID 123 (A): H 7.144 7.144 8.453 -1.309 RESID 124 (G): N 111.468 111.468 104.156 7.312 RESID 124 (G): C 173.775 173.775 174.572 -0.797 RESID 124 (G): CA 45.381 45.381 44.707 0.674 RESID 124 (G): H 9.058 9.058 8.477 0.581 RESID 125 (Y): N 119.088 119.088 121.483 -2.395 RESID 125 (Y): HA 4.942 4.942 4.348 0.594 RESID 125 (Y): C 175.581 175.581 174.286 1.295 RESID 125 (Y): CA 56.762 56.762 59.679 -2.917 RESID 125 (Y): CB 40.550 40.550 39.361 1.189 RESID 125 (Y): H 8.008 8.008 7.816 0.192 RESID 126 (H): N 121.799 121.799 123.804 -2.005 RESID 126 (H): HA 5.013 5.013 4.208 0.805 RESID 126 (H): C 171.969 171.969 172.180 -0.211 RESID 126 (H): CA 54.147 54.147 54.208 -0.061 RESID 126 (H): CB 28.387 28.387 30.556 -2.169 RESID 126 (H): H 9.512 9.512 7.133 2.379 RESID 127 (F): N 117.258 117.258 117.760 -0.502 RESID 127 (F): HA 4.923 4.923 4.492 0.431 RESID 127 (F): C 172.722 172.722 176.604 -3.882 RESID 127 (F): CA 55.300 55.300 56.105 -0.805 RESID 127 (F): CB 39.754 39.754 40.519 -0.765 RESID 127 (F): H 7.397 7.397 6.354 1.043 RESID 128 (E): N 120.484 120.484 119.707 0.777 RESID 128 (E): HA 4.363 4.363 4.152 0.211 RESID 128 (E): C 176.033 176.033 176.407 -0.374 RESID 128 (E): CA 57.068 57.068 58.001 -0.933 RESID 128 (E): CB 31.832 31.832 30.379 1.453 RESID 128 (E): H 8.492 8.492 8.712 -0.220 RESID 129 (A): N 123.500 123.500 120.930 2.570 RESID 129 (A): HA 4.698 4.698 4.858 -0.160 RESID 129 (A): C 174.016 174.016 175.408 -1.392 RESID 129 (A): CA 52.454 52.454 52.034 0.420 RESID 129 (A): CB 22.003 22.003 21.625 0.378 RESID 129 (A): H 9.155 9.155 8.228 0.927 RESID 130 (S): N 110.807 110.807 114.924 -4.117 RESID 130 (S): HA 4.942 4.942 5.041 -0.099 RESID 130 (S): C 176.665 176.665 175.397 1.268 RESID 130 (S): CA 57.471 57.471 57.360 0.111 RESID 130 (S): CB 67.205 67.205 65.162 2.043 RESID 130 (S): H 8.101 8.101 8.397 -0.296 RESID 131 (K): N 129.963 129.963 128.493 1.470 RESID 131 (K): HA 4.449 4.449 4.436 0.013 RESID 131 (K): C 176.533 176.533 177.925 -1.392 RESID 131 (K): CA 56.900 56.900 56.512 0.388 RESID 131 (K): CB 32.629 32.629 32.262 0.367 RESID 131 (K): H 9.690 9.690 9.081 0.609 RESID 132 (G): N 107.870 107.870 107.048 0.822 RESID 132 (G): C 173.354 173.354 173.723 -0.369 RESID 132 (G): CA 45.646 45.646 45.131 0.515 RESID 132 (G): H 9.187 9.187 7.718 1.469 RESID 133 (L): N 119.088 119.088 121.350 -2.262 RESID 133 (L): HA 4.643 4.643 4.210 0.433 RESID 133 (L): C 177.748 177.748 176.647 1.101 RESID 133 (L): CA 55.476 55.476 55.339 0.137 RESID 133 (L): CB 40.504 40.504 41.679 -1.175 RESID 133 (L): H 7.098 7.098 7.407 -0.309 RESID 134 (A): N 125.720 125.720 127.563 -1.843 RESID 134 (A): HA 4.237 4.237 4.386 -0.149 RESID 134 (A): C 176.695 176.695 177.115 -0.420 RESID 134 (A): CA 52.288 52.288 52.952 -0.664 RESID 134 (A): CB 19.612 19.612 20.384 -0.773 RESID 134 (A): H 9.154 9.154 8.931 0.223 RESID 135 (D): N 114.952 114.952 116.185 -1.233 RESID 135 (D): HA 4.529 4.529 4.798 -0.269 RESID 135 (D): C 175.130 175.130 175.497 -0.367 RESID 135 (D): CA 52.960 52.960 52.859 0.101 RESID 135 (D): CB 40.528 40.528 43.720 -3.192 RESID 135 (D): H 8.299 8.299 7.833 0.466 RESID 136 (D): N 114.870 114.870 119.454 -4.584 RESID 136 (D): HA 4.335 4.335 4.344 -0.009 RESID 136 (D): C 176.303 176.303 176.112 0.191 RESID 136 (D): CA 57.844 57.844 56.353 1.490 RESID 136 (D): CB 40.864 40.864 41.085 -0.221 RESID 136 (D): H 8.433 8.433 8.445 -0.012 RESID 137 (D): N 113.709 113.709 112.526 1.183 RESID 137 (D): HA 4.831 4.831 4.515 0.316 RESID 137 (D): C 176.514 176.514 174.866 1.648 RESID 137 (D): CA 53.317 53.317 53.462 -0.145 RESID 137 (D): CB 42.458 42.458 40.653 1.805 RESID 137 (D): H 8.232 8.232 8.031 0.201 RESID 138 (H): N 117.829 117.829 118.520 -0.691 RESID 138 (H): HA 5.282 5.282 5.031 0.251 RESID 138 (H): C 175.130 175.130 173.283 1.847 RESID 138 (H): CA 56.599 56.599 55.993 0.605 RESID 138 (H): CB 32.000 32.000 33.087 -1.087 RESID 138 (H): H 7.764 7.764 7.754 0.010 RESID 139 (F): N 123.553 123.553 122.752 0.801 RESID 139 (F): HA 5.019 5.019 4.858 0.161 RESID 139 (F): C 177.477 177.477 177.208 0.269 RESID 139 (F): CA 58.559 58.559 58.511 0.047 RESID 139 (F): CB 42.872 42.872 39.816 3.056 RESID 139 (F): H 9.955 9.955 9.459 0.496 RESID 140 (V): N 119.420 119.420 120.744 -1.324 RESID 140 (V): HA 3.678 3.678 4.267 -0.589 RESID 140 (V): C 173.023 173.023 175.488 -2.465 RESID 140 (V): CA 62.117 62.117 64.194 -2.077 RESID 140 (V): CB 32.536 32.536 32.682 -0.146 RESID 140 (V): H 9.178 9.178 8.865 0.313 RESID 141 (G): N 105.680 105.680 103.444 2.236 RESID 141 (G): C 171.284 171.284 172.666 -1.382 RESID 141 (G): CA 44.721 44.721 43.858 0.863 RESID 141 (G): H 6.837 6.837 7.450 -0.613 RESID 142 (L): N 118.516 118.516 120.508 -1.992 RESID 142 (L): HA 3.047 3.047 3.726 -0.679 RESID 142 (L): C 173.725 173.725 174.874 -1.149 RESID 142 (L): CA 55.704 55.704 54.869 0.835 RESID 142 (L): CB 38.739 38.739 41.444 -2.705 RESID 142 (L): H 7.423 7.423 7.558 -0.135 RESID 143 (A): N 128.382 128.382 129.148 -0.766 RESID 143 (A): HA 4.474 4.474 4.880 -0.406 RESID 143 (A): C 175.685 175.685 176.506 -0.821 RESID 143 (A): CA 49.631 49.631 49.840 -0.209 RESID 143 (A): CB 19.847 19.847 20.261 -0.414 RESID 143 (A): H 5.414 5.414 7.847 -2.433 RESID 144 (I): N 126.754 126.754 119.928 6.826 RESID 144 (I): HA 4.315 4.315 4.521 -0.206 RESID 144 (I): C 173.725 173.725 174.358 -0.633 RESID 144 (I): CA 56.721 56.721 60.483 -3.762 RESID 144 (I): CB 37.630 37.630 37.744 -0.114 RESID 144 (I): H 8.849 8.849 8.267 0.582 RESID 145 (D): N 125.518 125.518 126.777 -1.259 RESID 145 (D): HA 5.796 5.796 4.918 0.878 RESID 145 (D): C 176.830 176.830 174.752 2.078 RESID 145 (D): CA 52.553 52.553 53.844 -1.291 RESID 145 (D): CB 43.502 43.502 44.574 -1.072 RESID 145 (D): H 8.088 8.088 8.485 -0.397 RESID 146 (E): N 125.475 125.475 121.551 3.924 RESID 146 (E): HA 4.663 4.663 4.586 0.077 RESID 146 (E): C 177.132 177.132 175.651 1.481 RESID 146 (E): CA 56.273 56.273 57.123 -0.850 RESID 146 (E): CB 32.250 32.250 32.288 -0.038 RESID 146 (E): H 8.390 8.390 8.197 0.193 RESID 147 (D): N 120.137 120.137 120.018 0.119 RESID 147 (D): HA 4.567 4.567 4.948 -0.381 RESID 147 (D): C 178.126 178.126 176.322 1.804 RESID 147 (D): CA 58.001 58.001 54.276 3.725 RESID 147 (D): CB 43.250 43.250 42.103 1.147 RESID 147 (D): H 8.599 8.599 8.431 0.168 RESID 148 (R): N 115.655 115.655 116.847 -1.192 RESID 148 (R): HA 4.698 4.698 4.464 0.234 RESID 148 (R): C 177.704 177.704 175.283 2.421 RESID 148 (R): CA 52.960 52.960 56.797 -3.837 RESID 148 (R): CB 30.814 30.814 30.843 -0.030 RESID 148 (R): H 9.762 9.762 8.085 1.677 RESID 149 (Q): N 116.313 116.313 116.042 0.271 RESID 149 (Q): HA 5.299 5.299 4.926 0.373 RESID 149 (Q): C 175.142 175.142 173.252 1.890 RESID 149 (Q): CA 53.401 53.401 52.052 1.349 RESID 149 (Q): CB 30.841 30.841 33.000 -2.159 RESID 149 (Q): H 7.622 7.622 7.690 -0.068 RESID 150 (P): HA 4.681 4.681 4.490 0.191 RESID 150 (P): C 179.483 179.483 175.566 3.917 RESID 150 (P): CA 65.326 65.326 62.763 2.563 RESID 150 (P): CB 30.652 30.652 32.308 -1.656 RESID 151 (E): N 122.981 122.981 120.263 2.718 RESID 151 (E): HA 4.401 4.401 4.377 0.024 RESID 151 (E): C 177.041 177.041 176.152 0.889 RESID 151 (E): CA 58.398 58.398 56.432 1.966 RESID 151 (E): CB 27.582 27.582 30.238 -2.656 RESID 151 (E): H 10.520 10.520 8.516 2.004 RESID 152 (L): N 120.119 120.119 121.041 -0.922 RESID 152 (L): HA 4.691 4.691 4.716 -0.025 RESID 152 (L): C 177.222 177.222 177.058 0.164 RESID 152 (L): CA 54.309 54.309 53.952 0.357 RESID 152 (L): CB 41.935 41.935 41.709 0.226 RESID 152 (L): H 7.589 7.589 8.115 -0.526 RESID 153 (T): N 119.637 119.637 117.102 2.535 RESID 153 (T): HA 3.592 3.592 3.932 -0.340 RESID 153 (T): C 174.178 174.178 176.236 -2.058 RESID 153 (T): CA 67.960 67.960 66.830 1.130 RESID 153 (T): CB 69.023 69.023 68.563 0.460 RESID 153 (T): H 7.469 7.469 8.069 -0.600 RESID 154 (A): N 123.665 123.665 122.745 0.920 RESID 154 (A): HA 3.888 3.888 4.136 -0.248 RESID 154 (A): C 180.417 180.417 179.411 1.006 RESID 154 (A): CA 56.538 56.538 54.861 1.677 RESID 154 (A): CB 17.222 17.222 18.636 -1.414 RESID 154 (A): H 9.077 9.077 8.522 0.555 RESID 155 (E): N 119.661 119.661 118.906 0.755 RESID 155 (E): HA 4.252 4.252 4.069 0.183 RESID 155 (E): C 178.518 178.518 179.002 -0.484 RESID 155 (E): CA 58.818 58.818 59.083 -0.265 RESID 155 (E): CB 29.707 29.707 28.989 0.718 RESID 155 (E): H 8.647 8.647 8.149 0.498 RESID 156 (R): N 120.739 120.739 120.577 0.162 RESID 156 (R): HA 4.218 4.218 4.191 0.027 RESID 156 (R): C 177.252 177.252 178.876 -1.624 RESID 156 (R): CA 60.469 60.469 59.372 1.097 RESID 156 (R): CB 31.023 31.023 30.272 0.751 RESID 156 (R): H 8.129 8.129 8.359 -0.230 RESID 157 (V): N 117.372 117.372 119.756 -2.384 RESID 157 (V): HA 3.319 3.319 3.569 -0.250 RESID 157 (V): C 177.192 177.192 177.893 -0.701 RESID 157 (V): CA 67.400 67.400 66.268 1.132 RESID 157 (V): CB 31.832 31.832 30.936 0.896 RESID 157 (V): H 8.578 8.578 8.281 0.297 RESID 158 (E): N 118.631 118.631 120.944 -2.313 RESID 158 (E): HA 4.197 4.197 4.187 0.010 RESID 158 (E): C 179.995 179.995 179.388 0.607 RESID 158 (E): CA 59.738 59.738 60.002 -0.264 RESID 158 (E): CB 29.177 29.177 29.425 -0.248 RESID 158 (E): H 8.046 8.046 8.364 -0.318 RESID 159 (K): N 118.860 118.860 119.570 -0.710 RESID 159 (K): HA 4.186 4.186 4.065 0.121 RESID 159 (K): C 179.844 179.844 179.068 0.776 RESID 159 (K): CA 59.995 59.995 59.496 0.499 RESID 159 (K): CB 33.692 33.692 32.512 1.180 RESID 159 (K): H 8.522 8.522 8.287 0.235 RESID 160 (W): N 125.100 125.100 121.571 3.529 RESID 160 (W): HA 4.370 4.370 4.402 -0.032 RESID 160 (W): C 178.006 178.006 177.908 0.098 RESID 160 (W): CA 62.814 62.814 61.763 1.051 RESID 160 (W): CB 28.792 28.792 29.140 -0.348 RESID 160 (W): H 9.076 9.076 8.059 1.017 RESID 161 (V): N 118.402 118.402 119.232 -0.830 RESID 161 (V): HA 3.370 3.370 2.986 0.384 RESID 161 (V): C 179.392 179.392 178.105 1.287 RESID 161 (V): CA 67.004 67.004 66.736 0.269 RESID 161 (V): CB 30.350 30.350 31.435 -1.085 RESID 161 (V): H 9.024 9.024 8.646 0.378 RESID 162 (K): N 123.209 123.209 119.029 4.180 RESID 162 (K): HA 4.002 4.002 3.923 0.079 RESID 162 (K): C 178.759 178.759 178.832 -0.073 RESID 162 (K): CA 60.372 60.372 59.835 0.537 RESID 162 (K): CB 32.364 32.364 32.069 0.295 RESID 162 (K): H 7.820 7.820 8.100 -0.280 RESID 163 (Q): N 121.722 121.722 117.847 3.875 RESID 163 (Q): HA 4.190 4.190 4.059 0.131 RESID 163 (Q): C 179.935 179.935 178.870 1.065 RESID 163 (Q): CA 59.726 59.726 58.156 1.570 RESID 163 (Q): CB 29.022 29.022 28.359 0.663 RESID 163 (Q): H 8.126 8.126 7.373 0.753 RESID 164 (I): N 114.390 114.390 117.119 -2.729 RESID 164 (I): HA 3.990 3.990 3.701 0.289 RESID 164 (I): C 178.156 178.156 177.508 0.648 RESID 164 (I): CA 65.176 65.176 64.045 1.131 RESID 164 (I): CB 37.678 37.678 36.950 0.728 RESID 164 (I): H 9.110 9.110 8.018 1.092 RESID 165 (S): N 119.660 119.660 117.180 2.480 RESID 165 (S): HA 3.976 3.976 4.001 -0.025 RESID 165 (S): C 176.438 176.438 176.625 -0.187 RESID 165 (S): CA 63.180 63.180 62.750 0.430 RESID 165 (S): CB 62.383 62.383 62.420 -0.037 RESID 165 (S): H 8.278 8.278 8.296 -0.018 RESID 166 (E): N 122.290 122.290 120.828 1.462 RESID 166 (E): HA 4.210 4.210 4.025 0.185 RESID 166 (E): C 179.965 179.965 178.719 1.246 RESID 166 (E): CA 59.195 59.195 58.851 0.344 RESID 166 (E): CB 29.244 29.244 29.534 -0.290 RESID 166 (E): H 7.345 7.345 7.797 -0.452 RESID 167 (E): N 120.787 120.787 119.606 1.181 RESID 167 (E): HA 3.939 3.939 3.987 -0.048 RESID 167 (E): C 178.518 178.518 178.106 0.412 RESID 167 (E): CA 60.000 60.000 58.703 1.297 RESID 167 (E): CB 30.800 30.800 29.982 0.818 RESID 167 (E): H 8.413 8.413 7.429 0.984 RESID 168 (L): N 115.420 115.420 115.476 -0.056 RESID 168 (L): HA 4.137 4.137 4.290 -0.153 RESID 168 (L): C 175.896 175.896 176.512 -0.616 RESID 168 (L): CA 54.780 54.780 54.346 0.434 RESID 168 (L): CB 43.300 43.300 42.392 0.908 RESID 168 (L): H 8.553 8.553 7.896 0.657 RESID 169 (H): N 113.347 113.347 113.209 0.138 RESID 169 (H): HA 4.351 4.351 4.269 0.082 RESID 169 (H): C 175.835 175.835 175.562 0.273 RESID 169 (H): CA 56.273 56.273 57.229 -0.956 RESID 169 (H): CB 25.722 25.722 26.872 -1.150 RESID 169 (H): H 7.550 7.550 7.166 0.384 RESID 170 (L): N 117.250 117.250 117.567 -0.317 RESID 170 (L): HA 4.003 4.003 4.219 -0.216 RESID 170 (L): C 178.096 178.096 177.639 0.457 RESID 170 (L): CA 57.968 57.968 56.265 1.703 RESID 170 (L): CB 41.858 41.858 41.703 0.155 RESID 170 (L): H 8.069 8.069 7.919 0.150 RESID 171 (D): N 117.300 117.300 120.691 -3.391 RESID 171 (D): HA 4.335 4.335 4.261 0.074 RESID 171 (D): C 177.915 177.915 178.096 -0.181 RESID 171 (D): CA 56.690 56.690 58.380 -1.690 RESID 171 (D): CB 40.060 40.060 40.752 -0.692 RESID 171 (D): H 8.732 8.732 8.336 0.396 RESID 172 (E): N 119.203 119.203 116.115 3.088 RESID 172 (E): HA 4.227 4.227 4.181 0.046 RESID 172 (E): C 178.277 178.277 177.397 0.880 RESID 172 (E): CA 58.132 58.132 58.208 -0.076 RESID 172 (E): CB 30.000 30.000 29.476 0.524 RESID 172 (E): H 7.804 7.804 8.352 -0.548 RESID 173 (I): N 119.519 119.519 116.963 2.556 RESID 173 (I): HA 4.053 4.053 4.118 -0.065 RESID 173 (I): C 178.006 178.006 178.238 -0.232 RESID 173 (I): CA 63.600 63.600 63.269 0.331 RESID 173 (I): CB 39.000 39.000 39.304 -0.305 RESID 173 (I): H 7.787 7.787 7.610 0.177 RESID 174 (L): N 121.260 121.260 118.068 3.192 RESID 174 (L): HA 4.286 4.286 4.307 -0.021 RESID 174 (L): C 177.704 177.704 177.530 0.174 RESID 174 (L): CA 56.273 56.273 57.430 -1.157 RESID 174 (L): CB 42.459 42.459 42.402 0.057 RESID 174 (L): H 8.241 8.241 8.533 -0.292 RESID 175 (N): N 118.280 118.280 117.589 0.691 RESID 175 (N): HA 4.829 4.829 4.816 0.013 RESID 175 (N): C 173.846 173.846 175.125 -1.279 RESID 175 (N): CA 53.222 53.222 51.611 1.611 RESID 175 (N): CB 39.271 39.271 39.185 0.085 RESID 175 (N): H 7.883 7.883 7.989 -0.106 N HA C CA CB H RESID 3 (I): 2.740 0.184 0.195 0.896 0.825 0.441 RESID 4 (T): -2.103 0.117 -0.985 0.826 -0.539 0.325 RESID 5 (G): 2.902 ----- -1.125 0.331 ----- 0.006 RESID 6 (I): -0.971 0.737 0.470 -1.154 -0.085 -0.460 RESID 7 (F): 0.368 0.103 -0.691 1.492 1.306 0.331 RESID 8 (F): -0.239 0.959 -3.237 -0.441 1.706 -0.220 RESID 9 (G): -0.197 ----- 0.266 0.803 ----- -0.288 RESID 10 (S): -0.493 0.179 0.359 0.121 -0.395 0.321 RESID 11 (D): -16.214 0.495 2.025 -0.214 -1.088 2.369 RESID 12 (T): -1.771 0.486 -0.934 -2.504 -0.502 1.162 RESID 13 (G): 2.542 ----- 1.668 1.513 ----- -0.336 RESID 14 (N): 9.443 0.134 1.938 1.579 -1.695 2.656 RESID 15 (T): 6.925 0.322 1.039 1.658 -0.259 3.533 RESID 16 (E): -1.659 -0.131 -1.259 -0.340 -0.514 -1.065 RESID 17 (N): -0.023 -0.133 0.499 0.523 -0.301 0.125 RESID 18 (I): -0.393 -0.148 -0.223 -0.321 -1.901 0.851 RESID 19 (A): 0.432 -0.250 -0.723 0.059 0.686 -0.214 RESID 20 (K): -2.454 -0.232 0.536 0.450 -0.253 -0.196 RESID 21 (M): 4.800 -0.095 0.623 0.353 1.712 0.235 RESID 22 (I): 2.030 -0.305 -0.079 0.192 0.085 0.428 RESID 23 (Q): -0.678 -0.427 -1.111 0.274 -0.908 -0.521 RESID 24 (K): -0.278 -0.082 -0.628 0.411 0.315 -0.327 RESID 25 (Q): 0.374 -0.082 0.294 0.002 0.190 0.063 RESID 26 (L): 1.056 -0.121 0.276 0.953 0.278 0.271 RESID 27 (G): 3.496 ----- 0.481 -0.516 ----- 0.261 RESID 28 (K): 2.087 -0.003 -0.661 0.848 -0.214 0.195 RESID 29 (D): -0.421 0.019 -0.749 -1.126 -0.980 0.491 RESID 30 (V): 2.160 0.056 -0.308 0.347 0.049 0.087 RESID 31 (A): 3.874 0.300 0.323 -0.253 0.804 -0.156 RESID 32 (D): 1.727 -0.251 0.517 0.323 -1.651 -0.534 RESID 33 (V): -1.273 -0.721 -1.162 -0.012 -0.496 -0.087 RESID 34 (H): -0.351 -0.406 -0.795 -1.440 -1.421 -0.788 RESID 35 (D): 6.536 -1.418 3.456 -0.411 -1.765 0.573 RESID 36 (I): -16.193 0.584 -0.168 -2.307 2.197 1.158 RESID 37 (A): 3.121 0.172 -0.246 -0.424 0.672 0.429 RESID 38 (K): -0.325 0.483 -0.801 -2.451 0.386 -0.075 RESID 39 (S): -0.478 0.921 -1.866 -0.434 2.189 -0.226 RESID 40 (S): 3.400 0.145 0.068 -0.900 0.850 1.061 RESID 41 (K): -1.282 -0.386 -0.979 1.049 0.815 0.190 RESID 42 (E): 0.376 -0.211 0.635 1.768 -0.680 0.163 RESID 43 (D): -1.457 -0.016 -0.651 0.784 -0.106 0.020 RESID 44 (L): -1.179 -0.331 0.112 1.478 0.589 -1.093 RESID 45 (E): -2.187 -0.278 -1.542 -0.066 0.579 -0.033 RESID 46 (A): -2.801 -0.215 -1.159 0.678 -0.131 -0.295 RESID 47 (Y): -2.279 0.366 0.055 -2.672 2.381 -0.376 RESID 48 (D): 1.106 0.016 -0.548 0.175 -1.409 0.714 RESID 49 (I): -0.667 0.251 0.751 0.002 0.034 -0.306 RESID 50 (L): 0.656 0.755 -0.491 0.001 4.140 0.223 RESID 51 (L): -1.423 0.716 0.624 -0.730 -0.533 0.253 RESID 52 (L): -2.039 0.236 -2.250 -0.516 -2.348 -0.059 RESID 53 (G): -1.357 ----- 2.988 -0.265 ----- 0.049 RESID 54 (I): 1.070 1.050 ----- -0.708 1.050 0.715 RESID 55 (P): ----- 0.317 -1.642 -0.321 -0.323 ----- RESID 56 (T): 0.803 -0.421 -1.196 0.495 -2.455 -1.206 RESID 57 (W): 7.656 -1.955 -2.703 -0.856 2.657 -0.019 RESID 58 (Y): -3.759 0.195 -1.662 -1.540 -0.405 -2.729 RESID 59 (Y): -3.513 -0.982 1.688 3.056 -4.651 0.051 RESID 60 (G): -3.329 ----- -0.149 0.875 ----- 0.325 RESID 61 (E): 0.914 -0.140 -0.226 0.468 -0.610 0.248 RESID 62 (A): -1.621 -0.277 -0.563 0.110 1.214 0.149 RESID 63 (Q): 3.511 -0.348 -0.501 2.106 ----- -2.181 RESID 64 (C): 4.758 0.053 -1.370 -1.151 -0.048 0.267 RESID 65 (D): -0.225 -0.027 0.457 0.882 0.821 -0.739 RESID 66 (W): 1.431 0.196 -0.693 0.933 0.548 -1.745 RESID 67 (D): 0.544 -0.426 1.937 0.179 1.672 0.203 RESID 68 (D): -2.564 -0.068 -0.377 0.092 -0.344 0.149 RESID 69 (F): 2.414 0.048 0.879 -0.611 1.622 0.200 RESID 70 (F): 2.492 0.746 -0.254 -2.575 -0.697 -0.146 RESID 71 (P): ----- -0.113 1.629 1.587 -0.234 ----- RESID 72 (T): 0.549 -0.292 0.032 1.374 -1.620 0.061 RESID 73 (L): 1.220 -0.030 -0.287 0.231 1.627 -0.016 RESID 74 (E): -4.831 -0.288 -0.286 -0.791 0.993 -0.016 RESID 75 (E): -0.506 0.108 0.229 -0.158 0.342 -0.040 RESID 76 (I): 1.772 -0.146 -0.418 0.803 0.333 0.169 RESID 77 (D): 1.607 0.240 1.450 -1.162 -0.678 0.384 RESID 78 (F): 1.530 -0.529 0.193 2.330 -0.036 -0.006 RESID 79 (N): 0.518 -0.030 0.326 1.175 0.538 0.163 RESID 80 (G): 1.370 ----- -0.437 0.192 ----- 0.211 RESID 81 (K): -2.042 0.688 0.465 -0.552 -0.023 0.289 RESID 82 (L): 4.548 0.140 -0.716 -0.382 0.608 -0.342 RESID 83 (V): 0.394 0.495 -0.708 -0.829 0.426 -0.106 RESID 84 (A): 1.309 -0.184 -0.352 0.414 0.983 0.100 RESID 85 (L): 3.652 -0.000 -1.369 -0.082 0.734 2.238 RESID 86 (F): -1.978 -0.106 -0.198 -0.569 1.138 0.224 RESID 87 (G): -1.157 ----- -1.000 0.826 ----- -0.170 RESID 88 (C): -4.470 0.606 1.136 -0.155 0.422 -2.667 RESID 89 (G): -0.031 ----- 1.940 1.434 ----- 0.332 RESID 90 (D): 3.620 0.218 0.528 0.016 -0.455 0.389 RESID 91 (Q): 1.480 -0.884 -1.712 1.629 0.436 1.281 RESID 92 (E): -4.128 0.587 0.119 -2.174 1.310 0.102 RESID 93 (D): 2.933 -0.253 -1.807 -0.223 -1.205 -0.366 RESID 94 (Y): -3.378 -0.138 -0.376 0.308 0.920 -1.186 RESID 95 (A): -1.053 -0.011 1.541 1.240 1.567 -0.967 RESID 96 (E): -0.871 -0.163 -0.945 0.542 -0.403 0.672 RESID 97 (Y): 4.587 0.362 4.861 0.872 2.372 0.058 RESID 98 (F): 0.594 0.543 -1.040 -0.244 -0.635 -0.068 RESID 99 (C): -4.115 -0.013 -0.467 2.632 -1.054 -0.072 RESID 100 (D): -5.062 -0.346 1.692 0.471 0.775 -0.957 RESID 101 (A): -2.915 -0.082 -0.887 0.226 0.190 0.968 RESID 102 (L): -4.365 -0.267 0.544 0.142 1.199 -0.856 RESID 103 (G): -0.752 ----- -0.262 -0.629 ----- -0.975 RESID 104 (T): -0.696 -0.053 -0.214 -0.925 -0.605 0.048 RESID 105 (I): -2.659 -0.006 0.116 0.627 0.356 -0.191 RESID 106 (R): 5.463 -0.236 -1.464 0.001 -2.713 -0.878 RESID 107 (D): -0.446 -0.079 -0.763 -0.517 -1.053 -0.097 RESID 108 (I): -0.882 -0.019 0.880 -0.322 0.689 -0.144 RESID 109 (I): -5.966 -0.129 -0.577 0.346 -0.361 -0.958 RESID 110 (E): 4.461 0.027 1.143 1.944 -0.478 0.475 RESID 111 (P): ----- 0.283 -0.015 0.705 -0.379 ----- RESID 112 (R): -1.167 -0.013 -0.928 1.106 0.718 -1.279 RESID 113 (G): -0.410 ----- 0.326 0.255 ----- 0.064 RESID 114 (A): -1.289 -0.448 -0.555 0.824 0.260 0.161 RESID 115 (T): 0.094 -0.091 -0.619 0.046 -0.046 -1.042 RESID 116 (I): -0.209 0.217 1.427 -0.026 -0.815 -0.118 RESID 117 (V): 1.725 -0.144 -1.004 0.041 -2.305 0.016 RESID 118 (G): 1.503 ----- 0.896 2.024 ----- 0.230 RESID 119 (H): -0.984 -0.097 0.590 -1.672 -1.137 0.729 RESID 120 (W): -2.072 1.103 0.225 -0.420 2.448 -0.551 RESID 121 (P): ----- 0.644 -0.197 0.839 -0.191 ----- RESID 122 (T): -2.239 0.460 0.346 -2.148 0.156 -0.463 RESID 123 (A): 2.607 0.320 0.726 1.077 1.204 -1.309 RESID 124 (G): 7.312 ----- -0.797 0.674 ----- 0.581 RESID 125 (Y): -2.395 0.594 1.295 -2.917 1.189 0.192 RESID 126 (H): -2.005 0.805 -0.211 -0.061 -2.169 2.379 RESID 127 (F): -0.502 0.431 -3.882 -0.805 -0.765 1.043 RESID 128 (E): 0.777 0.211 -0.374 -0.933 1.453 -0.220 RESID 129 (A): 2.570 -0.160 -1.392 0.420 0.378 0.927 RESID 130 (S): -4.117 -0.099 1.268 0.111 2.043 -0.296 RESID 131 (K): 1.470 0.013 -1.392 0.388 0.367 0.609 RESID 132 (G): 0.822 ----- -0.369 0.515 ----- 1.469 RESID 133 (L): -2.262 0.433 1.101 0.137 -1.175 -0.309 RESID 134 (A): -1.843 -0.149 -0.420 -0.664 -0.773 0.223 RESID 135 (D): -1.233 -0.269 -0.367 0.101 -3.192 0.466 RESID 136 (D): -4.584 -0.009 0.191 1.490 -0.221 -0.012 RESID 137 (D): 1.183 0.316 1.648 -0.145 1.805 0.201 RESID 138 (H): -0.691 0.251 1.847 0.605 -1.087 0.010 RESID 139 (F): 0.801 0.161 0.269 0.047 3.056 0.496 RESID 140 (V): -1.324 -0.589 -2.465 -2.077 -0.146 0.313 RESID 141 (G): 2.236 ----- -1.382 0.863 ----- -0.613 RESID 142 (L): -1.992 -0.679 -1.149 0.835 -2.705 -0.135 RESID 143 (A): -0.766 -0.406 -0.821 -0.209 -0.414 -2.433 RESID 144 (I): 6.826 -0.206 -0.633 -3.762 -0.114 0.582 RESID 145 (D): -1.259 0.878 2.078 -1.291 -1.072 -0.397 RESID 146 (E): 3.924 0.077 1.481 -0.850 -0.038 0.193 RESID 147 (D): 0.119 -0.381 1.804 3.725 1.147 0.168 RESID 148 (R): -1.192 0.234 2.421 -3.837 -0.030 1.677 RESID 149 (Q): 0.271 0.373 1.890 1.349 -2.159 -0.068 RESID 150 (P): ----- 0.191 3.917 2.563 -1.656 ----- RESID 151 (E): 2.718 0.024 0.889 1.966 -2.656 2.004 RESID 152 (L): -0.922 -0.025 0.164 0.357 0.226 -0.526 RESID 153 (T): 2.535 -0.340 -2.058 1.130 0.460 -0.600 RESID 154 (A): 0.920 -0.248 1.006 1.677 -1.414 0.555 RESID 155 (E): 0.755 0.183 -0.484 -0.265 0.718 0.498 RESID 156 (R): 0.162 0.027 -1.624 1.097 0.751 -0.230 RESID 157 (V): -2.384 -0.250 -0.701 1.132 0.896 0.297 RESID 158 (E): -2.313 0.010 0.607 -0.264 -0.248 -0.318 RESID 159 (K): -0.710 0.121 0.776 0.499 1.180 0.235 RESID 160 (W): 3.529 -0.032 0.098 1.051 -0.348 1.017 RESID 161 (V): -0.830 0.384 1.287 0.269 -1.085 0.378 RESID 162 (K): 4.180 0.079 -0.073 0.537 0.295 -0.280 RESID 163 (Q): 3.875 0.131 1.065 1.570 0.663 0.753 RESID 164 (I): -2.729 0.289 0.648 1.131 0.728 1.092 RESID 165 (S): 2.480 -0.025 -0.187 0.430 -0.037 -0.018 RESID 166 (E): 1.462 0.185 1.246 0.344 -0.290 -0.452 RESID 167 (E): 1.181 -0.048 0.412 1.297 0.818 0.984 RESID 168 (L): -0.056 -0.153 -0.616 0.434 0.908 0.657 RESID 169 (H): 0.138 0.082 0.273 -0.956 -1.150 0.384 RESID 170 (L): -0.317 -0.216 0.457 1.703 0.155 0.150 RESID 171 (D): -3.391 0.074 -0.181 -1.690 -0.692 0.396 RESID 172 (E): 3.088 0.046 0.880 -0.076 0.524 -0.548 RESID 173 (I): 2.556 -0.065 -0.232 0.331 -0.305 0.177 RESID 174 (L): 3.192 -0.021 0.174 -1.157 0.057 -0.292 RESID 175 (N): 0.691 0.013 -1.279 1.611 0.085 -0.106 DATA CS_STAT_INFO N RMS: 3.203 ppm Count: 168 Average Difference: -0.109 +/- 3.211 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 189 Average Difference: -0.051 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 173 Average Difference: 0.012 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 174 Average Difference: -0.153 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 158 Average Difference: -0.026 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.829 ppm Count: 168 Average Difference: -0.069 +/- 0.828 ppm