For BMRB entry 25062: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 111.249 -1.907 RESID 2 (G): C 172.736 172.736 171.810 0.926 RESID 2 (G): CA 45.656 45.656 45.515 0.141 RESID 2 (G): H 8.632 8.632 8.211 0.420 RESID 3 (V): N 123.457 123.457 121.410 2.047 RESID 3 (V): HA 4.981 4.981 4.615 0.366 RESID 3 (V): C 173.780 173.780 174.731 -0.951 RESID 3 (V): CA 60.350 60.350 61.423 -1.073 RESID 3 (V): CB 36.113 36.113 35.964 0.149 RESID 3 (V): H 7.516 7.516 8.278 -0.762 RESID 4 (V): N 125.375 125.375 126.387 -1.012 RESID 4 (V): HA 4.531 4.531 4.589 -0.058 RESID 4 (V): C 173.185 173.185 174.797 -1.612 RESID 4 (V): CA 60.501 60.501 61.630 -1.129 RESID 4 (V): CB 33.795 33.795 34.047 -0.252 RESID 4 (V): H 8.810 8.810 8.833 -0.023 RESID 5 (I): N 127.180 127.180 128.342 -1.162 RESID 5 (I): HA 4.869 4.869 4.397 0.472 RESID 5 (I): C 174.303 174.303 174.717 -0.414 RESID 5 (I): CA 59.410 59.410 60.460 -1.050 RESID 5 (I): CB 38.643 38.643 38.320 0.323 RESID 5 (I): H 8.800 8.800 8.859 -0.059 RESID 6 (L): N 129.025 129.025 129.844 -0.819 RESID 6 (L): HA 5.013 5.013 4.896 0.117 RESID 6 (L): C 174.847 174.847 176.229 -1.382 RESID 6 (L): CA 53.468 53.468 53.614 -0.146 RESID 6 (L): CB 44.293 44.293 42.213 2.080 RESID 6 (L): H 9.424 9.424 8.852 0.572 RESID 7 (V): N 123.364 123.364 126.075 -2.711 RESID 7 (V): HA 4.657 4.657 4.511 0.146 RESID 7 (V): C 174.210 174.210 175.479 -1.269 RESID 7 (V): CA 60.827 60.827 60.813 0.014 RESID 7 (V): CB 32.253 32.253 31.220 1.033 RESID 7 (V): H 8.653 8.653 8.445 0.208 RESID 8 (L): N 130.560 130.560 131.808 -1.248 RESID 8 (L): HA 5.296 5.296 4.872 0.424 RESID 8 (L): C 175.744 175.744 176.729 -0.985 RESID 8 (L): CA 53.886 53.886 54.350 -0.464 RESID 8 (L): CB 42.496 42.496 41.372 1.124 RESID 8 (L): H 9.069 9.069 8.885 0.184 RESID 9 (T): N 112.810 112.810 115.334 -2.524 RESID 9 (T): HA 4.959 4.959 4.833 0.126 RESID 9 (T): C 174.213 174.213 175.884 -1.671 RESID 9 (T): CA 59.948 59.948 59.884 0.064 RESID 9 (T): CB 70.756 70.756 71.166 -0.410 RESID 9 (T): H 8.028 8.028 8.758 -0.730 RESID 10 (G): N 107.740 107.740 110.222 -2.482 RESID 10 (G): C 173.064 173.064 173.675 -0.611 RESID 10 (G): CA 45.430 45.430 46.116 -0.686 RESID 10 (G): H 7.827 7.827 8.523 -0.696 RESID 11 (D): N 119.119 119.119 118.334 0.785 RESID 11 (D): HA 4.853 4.853 4.750 0.103 RESID 11 (D): C 176.118 176.118 175.816 0.302 RESID 11 (D): CA 52.972 52.972 52.676 0.296 RESID 11 (D): CB 43.241 43.241 43.178 0.063 RESID 11 (D): H 7.642 7.642 7.545 0.097 RESID 12 (E): HA 4.100 4.100 3.983 0.117 RESID 12 (E): C 178.508 178.508 177.662 0.846 RESID 12 (E): CA 58.464 58.464 59.101 -0.637 RESID 12 (E): CB 29.333 29.333 30.012 -0.679 RESID 13 (R): N 121.589 121.589 119.313 2.276 RESID 13 (R): HA 4.137 4.137 4.077 0.060 RESID 13 (R): C 179.625 179.625 178.465 1.160 RESID 13 (R): CA 59.418 59.418 59.120 0.298 RESID 13 (R): CB 29.355 29.355 29.970 -0.615 RESID 13 (R): H 8.593 8.593 7.701 0.892 RESID 14 (I): N 119.911 119.911 119.545 0.366 RESID 14 (I): HA 3.650 3.650 3.842 -0.192 RESID 14 (I): C 177.727 177.727 177.484 0.243 RESID 14 (I): CA 65.158 65.158 64.461 0.697 RESID 14 (I): CB 37.339 37.339 37.592 -0.253 RESID 14 (I): H 7.823 7.823 7.431 0.392 RESID 15 (A): N 121.015 121.015 121.269 -0.254 RESID 15 (A): HA 3.719 3.719 3.825 -0.106 RESID 15 (A): C 178.994 178.994 179.240 -0.246 RESID 15 (A): CA 55.890 55.890 55.266 0.624 RESID 15 (A): CB 17.851 17.851 17.796 0.055 RESID 15 (A): H 7.610 7.610 7.593 0.017 RESID 16 (E): N 117.655 117.655 118.266 -0.611 RESID 16 (E): HA 4.134 4.134 3.832 0.302 RESID 16 (E): C 178.517 178.517 178.674 -0.157 RESID 16 (E): CA 58.279 58.279 58.913 -0.634 RESID 16 (E): CB 29.222 29.222 29.698 -0.476 RESID 16 (E): H 7.808 7.808 7.632 0.176 RESID 17 (E): N 119.648 119.648 119.140 0.508 RESID 17 (E): HA 4.054 4.054 4.092 -0.038 RESID 17 (E): C 180.213 180.213 179.137 1.076 RESID 17 (E): CA 59.234 59.234 58.791 0.443 RESID 17 (E): CB 29.152 29.152 29.269 -0.117 RESID 17 (E): H 8.002 8.002 7.906 0.096 RESID 18 (L): N 119.118 119.118 120.486 -1.368 RESID 18 (L): HA 4.100 4.100 4.054 0.046 RESID 18 (L): C 178.233 178.233 178.884 -0.651 RESID 18 (L): CA 57.806 57.806 57.205 0.601 RESID 18 (L): CB 40.871 40.871 41.534 -0.663 RESID 18 (L): H 8.554 8.554 8.117 0.437 RESID 19 (R): N 122.158 122.158 120.125 2.033 RESID 19 (R): HA 3.815 3.815 4.128 -0.313 RESID 19 (R): C 178.686 178.686 178.185 0.501 RESID 19 (R): CA 60.916 60.916 59.848 1.068 RESID 19 (R): CB 29.339 29.339 29.726 -0.387 RESID 19 (R): H 8.274 8.274 7.345 0.929 RESID 20 (K): N 118.130 118.130 117.706 0.424 RESID 20 (K): HA 3.935 3.935 3.982 -0.047 RESID 20 (K): C 179.078 179.078 178.874 0.204 RESID 20 (K): CA 59.753 59.753 59.885 -0.132 RESID 20 (K): CB 32.440 32.440 32.061 0.379 RESID 20 (K): H 7.977 7.977 7.502 0.475 RESID 21 (E): N 120.451 120.451 119.702 0.749 RESID 21 (E): HA 4.055 4.055 4.166 -0.111 RESID 21 (E): C 178.995 178.995 179.037 -0.042 RESID 21 (E): CA 59.103 59.103 58.950 0.153 RESID 21 (E): CB 29.163 29.163 29.068 0.095 RESID 21 (E): H 7.813 7.813 7.561 0.252 RESID 22 (V): N 119.654 119.654 120.603 -0.949 RESID 22 (V): HA 3.440 3.440 3.685 -0.245 RESID 22 (V): C 176.428 176.428 178.316 -1.888 RESID 22 (V): CA 67.121 67.121 67.148 -0.027 RESID 22 (V): CB 31.452 31.452 31.660 -0.208 RESID 22 (V): H 8.146 8.146 8.022 0.124 RESID 23 (Q): N 116.884 116.884 117.633 -0.749 RESID 23 (Q): HA 3.952 3.952 4.297 -0.345 RESID 23 (Q): C 177.429 177.429 177.660 -0.231 RESID 23 (Q): CA 58.767 58.767 57.783 0.984 RESID 23 (Q): CB 28.551 28.551 28.270 0.281 RESID 23 (Q): H 7.588 7.588 7.879 -0.291 RESID 24 (K): N 116.529 116.529 116.779 -0.250 RESID 24 (K): HA 3.996 3.996 4.278 -0.282 RESID 24 (K): C 177.508 177.508 178.512 -1.004 RESID 24 (K): CA 58.414 58.414 57.485 0.929 RESID 24 (K): CB 32.917 32.917 32.661 0.256 RESID 24 (K): H 7.544 7.544 7.947 -0.403 RESID 25 (H): N 119.657 119.657 117.096 2.561 RESID 25 (H): HA 4.253 4.253 4.518 -0.265 RESID 25 (H): C 175.915 175.915 174.905 1.010 RESID 25 (H): CA 59.442 59.442 58.366 1.076 RESID 25 (H): CB 31.870 31.870 31.797 0.074 RESID 25 (H): H 7.809 7.809 7.736 0.073 RESID 26 (D): N 113.221 113.221 115.498 -2.277 RESID 26 (D): HA 4.735 4.735 4.849 -0.114 RESID 26 (D): C 173.856 173.856 174.478 -0.622 RESID 26 (D): CA 51.670 51.670 52.568 -0.898 RESID 26 (D): CB 42.366 42.366 42.863 -0.497 RESID 26 (D): H 8.358 8.358 8.063 0.295 RESID 27 (P): HA 4.566 4.566 4.471 0.095 RESID 27 (P): C 176.845 176.845 176.670 0.175 RESID 27 (P): CA 63.877 63.877 64.095 -0.218 RESID 27 (P): CB 32.285 32.285 32.539 -0.254 RESID 28 (N): N 115.529 115.529 115.758 -0.229 RESID 28 (N): HA 4.672 4.672 4.583 0.089 RESID 28 (N): C 175.632 175.632 175.062 0.570 RESID 28 (N): CA 53.815 53.815 53.795 0.020 RESID 28 (N): CB 39.094 39.094 38.508 0.586 RESID 28 (N): H 8.570 8.570 8.385 0.185 RESID 29 (V): N 121.867 121.867 120.670 1.197 RESID 29 (V): HA 3.884 3.884 3.965 -0.081 RESID 29 (V): C 175.085 175.085 175.780 -0.695 RESID 29 (V): CA 63.175 63.175 63.775 -0.600 RESID 29 (V): CB 31.998 31.998 31.883 0.115 RESID 29 (V): H 7.465 7.465 7.709 -0.244 RESID 30 (K): N 130.242 130.242 129.261 0.981 RESID 30 (K): HA 4.434 4.434 4.583 -0.149 RESID 30 (K): C 175.093 175.093 175.910 -0.817 RESID 30 (K): CA 55.373 55.373 54.025 1.348 RESID 30 (K): CB 32.427 32.427 33.238 -0.811 RESID 30 (K): H 9.036 9.036 8.064 0.972 RESID 31 (T): N 113.173 113.173 115.437 -2.264 RESID 31 (T): HA 5.688 5.688 5.123 0.565 RESID 31 (T): C 174.708 174.708 174.572 0.136 RESID 31 (T): CA 58.537 58.537 60.493 -1.956 RESID 31 (T): CB 71.419 71.419 70.674 0.745 RESID 31 (T): H 8.185 8.185 8.561 -0.376 RESID 32 (V): N 122.168 122.168 124.245 -2.077 RESID 32 (V): HA 4.895 4.895 4.672 0.223 RESID 32 (V): C 173.388 173.388 174.215 -0.827 RESID 32 (V): CA 58.733 58.733 58.931 -0.198 RESID 32 (V): CB 33.904 33.904 34.804 -0.900 RESID 32 (V): H 8.968 8.968 8.594 0.374 RESID 33 (P): HA 4.974 4.974 4.813 0.161 RESID 33 (P): C 177.848 177.848 178.030 -0.182 RESID 33 (P): CA 62.342 62.342 62.313 0.028 RESID 33 (P): CB 33.021 33.021 32.731 0.290 RESID 34 (T): N 114.266 114.266 108.771 5.495 RESID 34 (T): HA 4.118 4.118 4.180 -0.062 RESID 34 (T): C 176.879 176.879 176.362 0.517 RESID 34 (T): CA 64.607 64.607 65.324 -0.717 RESID 34 (T): CB 68.311 68.311 69.029 -0.718 RESID 34 (T): H 9.033 9.033 8.431 0.602 RESID 35 (K): HA 4.245 4.245 4.133 0.112 RESID 35 (K): C 176.639 176.639 177.147 -0.508 RESID 35 (K): CA 58.134 58.134 58.819 -0.685 RESID 35 (K): CB 32.303 32.303 32.475 -0.172 RESID 36 (D): N 120.993 120.993 119.970 1.023 RESID 36 (D): HA 5.015 5.015 4.785 0.230 RESID 36 (D): C 176.202 176.202 175.840 0.362 RESID 36 (D): CA 53.436 53.436 54.093 -0.657 RESID 36 (D): CB 41.110 41.110 39.137 1.973 RESID 36 (D): H 7.726 7.726 8.203 -0.477 RESID 37 (K): HA 3.988 3.988 4.004 -0.016 RESID 37 (K): C 177.948 177.948 178.351 -0.403 RESID 37 (K): CA 59.308 59.308 59.420 -0.112 RESID 37 (K): CB 32.848 32.848 32.534 0.314 RESID 38 (E): N 119.141 119.141 119.202 -0.061 RESID 38 (E): HA 4.250 4.250 4.185 0.065 RESID 38 (E): C 178.054 178.054 177.866 0.188 RESID 38 (E): CA 58.502 58.502 58.875 -0.373 RESID 38 (E): CB 29.207 29.207 29.192 0.015 RESID 38 (E): H 8.883 8.883 8.612 0.271 RESID 39 (K): N 118.440 118.440 118.245 0.195 RESID 39 (K): HA 4.507 4.507 4.150 0.357 RESID 39 (K): C 177.126 177.126 178.414 -1.288 RESID 39 (K): CA 56.307 56.307 58.180 -1.873 RESID 39 (K): CB 32.424 32.424 32.070 0.354 RESID 39 (K): H 8.064 8.064 8.149 -0.085 RESID 40 (V): N 118.130 118.130 119.850 -1.720 RESID 40 (V): HA 3.395 3.395 3.495 -0.100 RESID 40 (V): C 176.934 176.934 177.138 -0.204 RESID 40 (V): CA 67.621 67.621 67.010 0.611 RESID 40 (V): CB 31.655 31.655 31.360 0.295 RESID 40 (V): H 7.308 7.308 7.735 -0.427 RESID 41 (K): N 118.555 118.555 117.991 0.564 RESID 41 (K): HA 3.643 3.643 3.804 -0.161 RESID 41 (K): C 178.363 178.363 178.626 -0.263 RESID 41 (K): CA 61.287 61.287 59.330 1.957 RESID 41 (K): CB 31.454 31.454 31.171 0.283 RESID 41 (K): H 8.150 8.150 7.761 0.389 RESID 42 (E): N 119.454 119.454 119.322 0.132 RESID 42 (E): HA 4.098 4.098 4.158 -0.060 RESID 42 (E): C 179.552 179.552 178.960 0.592 RESID 42 (E): CA 59.256 59.256 58.629 0.627 RESID 42 (E): CB 29.594 29.594 28.956 0.638 RESID 42 (E): H 8.067 8.067 8.155 -0.088 RESID 43 (E): N 118.427 118.427 119.320 -0.893 RESID 43 (E): HA 4.295 4.295 4.150 0.145 RESID 43 (E): C 180.076 180.076 179.317 0.759 RESID 43 (E): CA 58.455 58.455 58.571 -0.116 RESID 43 (E): CB 28.645 28.645 29.265 -0.620 RESID 43 (E): H 8.189 8.189 7.820 0.369 RESID 44 (I): N 122.905 122.905 120.271 2.634 RESID 44 (I): HA 3.635 3.635 3.666 -0.031 RESID 44 (I): C 176.828 176.828 177.677 -0.849 RESID 44 (I): CA 66.397 66.397 65.527 0.870 RESID 44 (I): CB 37.539 37.539 37.797 -0.258 RESID 44 (I): H 8.734 8.734 7.999 0.735 RESID 45 (E): N 120.098 120.098 119.286 0.812 RESID 45 (E): HA 4.139 4.139 4.016 0.123 RESID 45 (E): C 178.930 178.930 179.231 -0.301 RESID 45 (E): CA 59.489 59.489 59.270 0.219 RESID 45 (E): CB 29.148 29.148 29.046 0.102 RESID 45 (E): H 8.099 8.099 7.865 0.234 RESID 46 (K): N 118.360 118.360 118.983 -0.623 RESID 46 (K): HA 4.009 4.009 4.178 -0.169 RESID 46 (K): C 178.775 178.775 178.910 -0.135 RESID 46 (K): CA 59.902 59.902 58.681 1.221 RESID 46 (K): CB 32.702 32.702 32.345 0.357 RESID 46 (K): H 7.854 7.854 7.747 0.107 RESID 47 (A): N 122.551 122.551 122.491 0.060 RESID 47 (A): HA 4.128 4.128 4.013 0.115 RESID 47 (A): C 180.095 180.095 179.197 0.898 RESID 47 (A): CA 55.403 55.403 55.078 0.325 RESID 47 (A): CB 17.705 17.705 18.310 -0.605 RESID 47 (A): H 8.135 8.135 7.978 0.157 RESID 48 (R): N 118.945 118.945 116.890 2.055 RESID 48 (R): HA 4.057 4.057 4.174 -0.117 RESID 48 (R): C 179.960 179.960 178.771 1.189 RESID 48 (R): CA 59.287 59.287 58.821 0.466 RESID 48 (R): CB 29.452 29.452 30.131 -0.679 RESID 48 (R): H 8.655 8.655 7.545 1.110 RESID 49 (K): N 119.557 119.557 119.413 0.144 RESID 49 (K): HA 4.057 4.057 4.121 -0.064 RESID 49 (K): C 178.288 178.288 178.530 -0.242 RESID 49 (K): CA 58.970 58.970 58.488 0.482 RESID 49 (K): CB 32.653 32.653 32.115 0.538 RESID 49 (K): H 8.058 8.058 7.499 0.559 RESID 50 (Q): N 115.215 115.215 116.537 -1.322 RESID 50 (Q): HA 4.377 4.377 4.337 0.040 RESID 50 (Q): C 176.439 176.439 176.641 -0.202 RESID 50 (Q): CA 55.973 55.973 55.683 0.290 RESID 50 (Q): CB 29.808 29.808 28.747 1.061 RESID 50 (Q): H 7.938 7.938 7.756 0.182 RESID 51 (G): N 109.413 109.413 107.953 1.460 RESID 51 (G): C 174.570 174.570 174.255 0.315 RESID 51 (G): CA 46.595 46.595 45.753 0.842 RESID 51 (G): H 8.070 8.070 7.628 0.442 RESID 52 (R): N 119.414 119.414 119.213 0.201 RESID 52 (R): HA 4.902 4.902 4.958 -0.056 RESID 52 (R): C 173.093 173.093 174.300 -1.207 RESID 52 (R): CA 52.977 52.977 52.385 0.592 RESID 52 (R): CB 32.410 32.410 31.050 1.360 RESID 52 (R): H 7.950 7.950 7.567 0.383 RESID 53 (P): HA 5.074 5.074 4.878 0.196 RESID 53 (P): C 174.179 174.179 176.010 -1.831 RESID 53 (P): CA 61.977 61.977 62.371 -0.394 RESID 53 (P): CB 32.534 32.534 32.907 -0.373 RESID 54 (I): N 115.161 115.161 119.913 -4.752 RESID 54 (I): HA 4.958 4.958 5.021 -0.063 RESID 54 (I): C 172.097 172.097 174.383 -2.286 RESID 54 (I): CA 58.773 58.773 58.781 -0.008 RESID 54 (I): CB 41.735 41.735 40.821 0.915 RESID 54 (I): H 7.718 7.718 7.964 -0.246 RESID 55 (V): N 126.019 126.019 130.288 -4.269 RESID 55 (V): HA 4.880 4.880 4.552 0.328 RESID 55 (V): C 173.844 173.844 174.824 -0.980 RESID 55 (V): CA 60.293 60.293 60.972 -0.680 RESID 55 (V): CB 33.268 33.268 31.845 1.423 RESID 55 (V): H 8.352 8.352 8.612 -0.260 RESID 56 (V): N 127.584 127.584 128.038 -0.454 RESID 56 (V): HA 4.441 4.441 4.365 0.076 RESID 56 (V): C 173.968 173.968 175.462 -1.494 RESID 56 (V): CA 60.543 60.543 60.517 0.026 RESID 56 (V): CB 34.380 34.380 31.380 3.001 RESID 56 (V): H 9.291 9.291 8.459 0.832 RESID 57 (F): N 125.432 125.432 128.450 -3.018 RESID 57 (F): HA 4.930 4.930 4.945 -0.015 RESID 57 (F): C 174.987 174.987 175.749 -0.762 RESID 57 (F): CA 58.208 58.208 57.495 0.714 RESID 57 (F): CB 39.886 39.886 39.205 0.681 RESID 57 (F): H 8.585 8.585 8.904 -0.319 RESID 58 (V): N 123.763 123.763 123.649 0.114 RESID 58 (V): HA 4.202 4.202 4.599 -0.397 RESID 58 (V): C 174.791 174.791 174.818 -0.027 RESID 58 (V): CA 60.881 60.881 60.500 0.381 RESID 58 (V): CB 34.712 34.712 35.778 -1.066 RESID 58 (V): H 9.008 9.008 8.869 0.139 RESID 59 (R): N 127.924 127.924 123.649 4.275 RESID 59 (R): HA 4.582 4.582 5.064 -0.482 RESID 59 (R): C 177.755 177.755 177.233 0.522 RESID 59 (R): CA 56.538 56.538 54.597 1.941 RESID 59 (R): CB 30.513 30.513 32.775 -2.262 RESID 59 (R): H 8.820 8.820 8.198 0.622 RESID 60 (G): N 110.441 110.441 110.914 -0.473 RESID 60 (G): C 174.818 174.818 174.186 0.632 RESID 60 (G): CA 46.988 46.988 45.882 1.106 RESID 60 (G): H 8.200 8.200 8.431 -0.231 RESID 61 (G): N 109.411 109.411 115.189 -5.778 RESID 61 (G): C 174.550 174.550 174.479 0.071 RESID 61 (G): CA 45.431 45.431 45.419 0.012 RESID 61 (G): H 7.995 7.995 8.023 -0.028 RESID 62 (D): N 122.920 122.920 121.266 1.654 RESID 62 (D): HA 5.021 5.021 4.811 0.210 RESID 62 (D): C 176.247 176.247 176.532 -0.285 RESID 62 (D): CA 52.527 52.527 52.885 -0.358 RESID 62 (D): CB 39.815 39.815 40.858 -1.043 RESID 62 (D): H 8.090 8.090 7.731 0.359 RESID 63 (D): N 121.058 121.058 120.676 0.382 RESID 63 (D): HA 4.266 4.266 4.337 -0.071 RESID 63 (D): C 178.418 178.418 177.641 0.777 RESID 63 (D): CA 57.341 57.341 56.719 0.621 RESID 63 (D): CB 41.572 41.572 40.992 0.579 RESID 63 (D): H 8.023 8.023 8.545 -0.522 RESID 64 (E): N 119.564 119.564 120.015 -0.451 RESID 64 (E): HA 4.051 4.051 3.900 0.151 RESID 64 (E): C 178.321 178.321 178.390 -0.069 RESID 64 (E): CA 59.382 59.382 59.308 0.074 RESID 64 (E): CB 29.044 29.044 29.737 -0.693 RESID 64 (E): H 8.760 8.760 8.505 0.255 RESID 65 (R): N 119.839 119.839 119.372 0.467 RESID 65 (R): HA 4.196 4.196 4.054 0.142 RESID 65 (R): C 178.305 178.305 178.149 0.156 RESID 65 (R): CA 59.052 59.052 59.042 0.010 RESID 65 (R): CB 30.637 30.637 30.090 0.547 RESID 65 (R): H 7.643 7.643 7.665 -0.022 RESID 66 (A): N 118.984 118.984 122.096 -3.112 RESID 66 (A): HA 3.866 3.866 3.907 -0.041 RESID 66 (A): C 178.638 178.638 179.509 -0.871 RESID 66 (A): CA 55.466 55.466 55.442 0.024 RESID 66 (A): CB 18.361 18.361 18.517 -0.155 RESID 66 (A): H 7.782 7.782 7.514 0.268 RESID 67 (K): N 117.711 117.711 117.000 0.711 RESID 67 (K): HA 4.019 4.019 4.036 -0.017 RESID 67 (K): C 178.363 178.363 178.717 -0.354 RESID 67 (K): CA 59.573 59.573 59.500 0.073 RESID 67 (K): CB 32.224 32.224 32.022 0.202 RESID 67 (K): H 8.010 8.010 8.101 -0.091 RESID 68 (D): N 119.581 119.581 120.325 -0.744 RESID 68 (D): HA 4.414 4.414 4.530 -0.116 RESID 68 (D): C 179.235 179.235 178.794 0.441 RESID 68 (D): CA 57.494 57.494 58.197 -0.703 RESID 68 (D): CB 41.387 41.387 40.909 0.478 RESID 68 (D): H 7.999 7.999 7.560 0.439 RESID 69 (I): N 119.307 119.307 120.553 -1.246 RESID 69 (I): HA 3.593 3.593 3.651 -0.058 RESID 69 (I): C 176.927 176.927 177.540 -0.613 RESID 69 (I): CA 65.226 65.226 64.893 0.333 RESID 69 (I): CB 37.863 37.863 37.783 0.080 RESID 69 (I): H 8.283 8.283 8.002 0.281 RESID 70 (A): N 121.395 121.395 122.495 -1.100 RESID 70 (A): HA 3.732 3.732 3.685 0.047 RESID 70 (A): C 178.770 178.770 179.216 -0.446 RESID 70 (A): CA 55.541 55.541 55.229 0.312 RESID 70 (A): CB 18.144 18.144 17.546 0.598 RESID 70 (A): H 8.200 8.200 8.131 0.069 RESID 71 (E): N 116.210 116.210 119.240 -3.030 RESID 71 (E): HA 4.146 4.146 4.264 -0.118 RESID 71 (E): C 179.215 179.215 178.680 0.535 RESID 71 (E): CA 59.433 59.433 58.700 0.733 RESID 71 (E): CB 29.584 29.584 29.653 -0.069 RESID 71 (E): H 8.402 8.402 8.089 0.313 RESID 72 (Y): N 121.372 121.372 120.745 0.627 RESID 72 (Y): HA 4.202 4.202 4.136 0.066 RESID 72 (Y): C 176.699 176.699 177.160 -0.461 RESID 72 (Y): CA 61.306 61.306 61.523 -0.217 RESID 72 (Y): CB 38.239 38.239 38.483 -0.245 RESID 72 (Y): H 8.031 8.031 7.660 0.371 RESID 73 (A): N 119.994 119.994 121.028 -1.034 RESID 73 (A): HA 3.611 3.611 3.911 -0.300 RESID 73 (A): C 178.786 178.786 179.392 -0.606 RESID 73 (A): CA 55.171 55.171 54.980 0.191 RESID 73 (A): CB 18.501 18.501 18.150 0.351 RESID 73 (A): H 8.588 8.588 8.202 0.386 RESID 74 (Q): N 116.775 116.775 118.388 -1.613 RESID 74 (Q): HA 4.307 4.307 4.143 0.164 RESID 74 (Q): C 180.672 180.672 178.763 1.909 RESID 74 (Q): CA 59.176 59.176 58.276 0.900 RESID 74 (Q): CB 29.197 29.197 28.733 0.464 RESID 74 (Q): H 8.382 8.382 8.138 0.244 RESID 75 (K): N 122.969 122.969 120.489 2.480 RESID 75 (K): HA 4.056 4.056 4.098 -0.042 RESID 75 (K): C 178.547 178.547 177.590 0.957 RESID 75 (K): CA 59.227 59.227 58.510 0.717 RESID 75 (K): CB 31.763 31.763 32.269 -0.506 RESID 75 (K): H 8.248 8.248 7.622 0.626 RESID 76 (E): N 117.058 117.058 115.712 1.346 RESID 76 (E): HA 4.095 4.095 4.317 -0.222 RESID 76 (E): C 176.070 176.070 176.479 -0.409 RESID 76 (E): CA 55.858 55.858 55.429 0.429 RESID 76 (E): CB 29.798 29.798 29.256 0.542 RESID 76 (E): H 7.522 7.522 7.518 0.004 RESID 77 (G): N 106.537 106.537 108.289 -1.752 RESID 77 (G): C 174.570 174.570 174.669 -0.099 RESID 77 (G): CA 45.479 45.479 45.882 -0.403 RESID 77 (G): H 7.797 7.797 7.695 0.102 RESID 78 (L): N 121.257 121.257 119.101 2.156 RESID 78 (L): HA 4.406 4.406 4.431 -0.025 RESID 78 (L): C 176.139 176.139 177.298 -1.159 RESID 78 (L): CA 54.304 54.304 53.913 0.391 RESID 78 (L): CB 42.112 42.112 42.901 -0.790 RESID 78 (L): H 8.008 8.008 7.399 0.609 RESID 79 (R): N 121.135 121.135 122.030 -0.895 RESID 79 (R): HA 4.404 4.404 4.235 0.169 RESID 79 (R): C 174.598 174.598 175.221 -0.623 RESID 79 (R): CA 55.884 55.884 56.073 -0.189 RESID 79 (R): CB 31.367 31.367 29.513 1.854 RESID 79 (R): H 8.062 8.062 8.127 -0.065 RESID 80 (V): N 123.517 123.517 126.845 -3.328 RESID 80 (V): HA 4.765 4.765 4.641 0.124 RESID 80 (V): C 175.373 175.373 175.135 0.238 RESID 80 (V): CA 61.637 61.637 61.320 0.317 RESID 80 (V): CB 34.003 34.003 31.803 2.200 RESID 80 (V): H 8.377 8.377 8.280 0.097 RESID 81 (I): N 129.083 129.083 129.794 -0.711 RESID 81 (I): HA 4.883 4.883 4.786 0.097 RESID 81 (I): C 173.899 173.899 175.229 -1.330 RESID 81 (I): CA 59.726 59.726 59.623 0.103 RESID 81 (I): CB 41.082 41.082 40.436 0.646 RESID 81 (I): H 8.812 8.812 8.839 -0.027 RESID 82 (V): N 126.531 126.531 126.977 -0.446 RESID 82 (V): HA 4.987 4.987 4.719 0.268 RESID 82 (V): C 174.164 174.164 174.703 -0.539 RESID 82 (V): CA 60.324 60.324 61.654 -1.330 RESID 82 (V): CB 34.417 34.417 34.051 0.366 RESID 82 (V): H 9.085 9.085 8.367 0.718 RESID 83 (I): N 127.143 127.143 128.547 -1.404 RESID 83 (I): HA 4.904 4.904 4.848 0.056 RESID 83 (I): C 174.044 174.044 175.429 -1.385 RESID 83 (I): CA 60.016 60.016 60.380 -0.364 RESID 83 (I): CB 39.816 39.816 39.150 0.666 RESID 83 (I): H 9.391 9.391 8.900 0.491 RESID 84 (I): N 126.750 126.750 128.820 -2.070 RESID 84 (I): HA 4.446 4.446 4.663 -0.217 RESID 84 (I): C 174.788 174.788 176.167 -1.379 RESID 84 (I): CA 61.052 61.052 60.647 0.405 RESID 84 (I): CB 40.032 40.032 38.716 1.316 RESID 84 (I): H 8.714 8.714 8.791 -0.077 RESID 85 (V): N 127.160 127.160 130.874 -3.714 RESID 85 (V): HA 4.979 4.979 4.541 0.438 RESID 85 (V): C 176.539 176.539 174.896 1.643 RESID 85 (V): CA 60.062 60.062 61.883 -1.821 RESID 85 (V): CB 31.874 31.874 31.588 0.286 RESID 85 (V): H 8.464 8.464 9.126 -0.662 RESID 86 (S): N 121.723 121.723 122.438 -0.715 RESID 86 (S): HA 4.490 4.490 4.875 -0.385 RESID 86 (S): C 172.447 172.447 173.234 -0.787 RESID 86 (S): CA 58.131 58.131 57.425 0.706 RESID 86 (S): CB 64.121 64.121 66.907 -2.786 RESID 86 (S): H 8.725 8.725 8.923 -0.198 RESID 87 (Q): N 121.657 121.657 121.937 -0.280 RESID 87 (Q): HA 4.569 4.569 4.179 0.390 RESID 87 (Q): C 175.732 175.732 174.976 0.756 RESID 87 (Q): CA 56.426 56.426 57.450 -1.024 RESID 87 (Q): CB 29.119 29.119 29.375 -0.256 RESID 87 (Q): H 8.516 8.516 8.457 0.059 RESID 88 (D): N 121.146 121.146 117.266 3.880 RESID 88 (D): HA 4.700 4.700 4.658 0.042 RESID 88 (D): C 175.752 175.752 176.627 -0.875 RESID 88 (D): CA 53.079 53.079 53.525 -0.446 RESID 88 (D): CB 41.203 41.203 42.229 -1.026 RESID 88 (D): H 8.459 8.459 7.919 0.540 RESID 89 (E): N 125.736 125.736 126.305 -0.569 RESID 89 (E): HA 3.934 3.934 4.039 -0.105 RESID 89 (E): C 178.820 178.820 178.040 0.780 RESID 89 (E): CA 59.544 59.544 59.495 0.049 RESID 89 (E): CB 29.627 29.627 29.552 0.075 RESID 89 (E): H 8.840 8.840 8.950 -0.110 RESID 90 (E): N 119.813 119.813 119.702 0.111 RESID 90 (E): HA 4.236 4.236 4.055 0.181 RESID 90 (E): C 178.385 178.385 178.519 -0.134 RESID 90 (E): CA 58.807 58.807 59.086 -0.279 RESID 90 (E): CB 29.177 29.177 29.246 -0.069 RESID 90 (E): H 8.300 8.300 7.941 0.359 RESID 91 (A): N 123.211 123.211 122.417 0.794 RESID 91 (A): HA 4.131 4.131 4.161 -0.030 RESID 91 (A): C 181.895 181.895 180.224 1.671 RESID 91 (A): CA 54.700 54.700 54.898 -0.198 RESID 91 (A): CB 17.881 17.881 18.303 -0.422 RESID 91 (A): H 7.670 7.670 8.204 -0.534 RESID 92 (L): N 118.903 118.903 119.303 -0.400 RESID 92 (L): HA 4.005 4.005 3.978 0.027 RESID 92 (L): C 177.951 177.951 178.813 -0.862 RESID 92 (L): CA 57.950 57.950 57.896 0.054 RESID 92 (L): CB 42.182 42.182 41.615 0.567 RESID 92 (L): H 8.190 8.190 7.763 0.427 RESID 93 (R): N 118.916 118.916 119.163 -0.247 RESID 93 (R): HA 4.098 4.098 4.083 0.015 RESID 93 (R): C 178.775 178.775 178.618 0.157 RESID 93 (R): CA 59.342 59.342 59.685 -0.343 RESID 93 (R): CB 30.145 30.145 30.189 -0.044 RESID 93 (R): H 7.868 7.868 8.008 -0.140 RESID 94 (K): N 118.989 118.989 118.348 0.641 RESID 94 (K): HA 4.057 4.057 4.135 -0.078 RESID 94 (K): C 179.270 179.270 179.088 0.182 RESID 94 (K): CA 59.235 59.235 59.608 -0.374 RESID 94 (K): CB 32.434 32.434 32.177 0.257 RESID 94 (K): H 8.236 8.236 8.303 -0.067 RESID 95 (G): N 107.084 107.084 107.288 -0.204 RESID 95 (G): C 175.285 175.285 175.762 -0.477 RESID 95 (G): CA 47.045 47.045 46.840 0.205 RESID 95 (G): H 8.296 8.296 7.769 0.527 RESID 96 (Y): N 121.591 121.591 123.374 -1.783 RESID 96 (Y): HA 4.046 4.046 4.072 -0.026 RESID 96 (Y): C 176.428 176.428 177.566 -1.138 RESID 96 (Y): CA 61.444 61.444 61.279 0.165 RESID 96 (Y): CB 38.590 38.590 38.429 0.161 RESID 96 (Y): H 8.372 8.372 8.138 0.234 RESID 97 (E): N 117.883 117.883 117.337 0.546 RESID 97 (E): HA 3.831 3.831 3.684 0.147 RESID 97 (E): C 178.775 178.775 178.799 -0.024 RESID 97 (E): CA 59.249 59.249 59.071 0.178 RESID 97 (E): CB 29.542 29.542 29.332 0.210 RESID 97 (E): H 8.205 8.205 8.147 0.058 RESID 98 (D): N 117.644 117.644 120.423 -2.779 RESID 98 (D): HA 4.345 4.345 4.350 -0.005 RESID 98 (D): C 177.978 177.978 178.064 -0.086 RESID 98 (D): CA 57.113 57.113 57.030 0.083 RESID 98 (D): CB 41.991 41.991 40.975 1.016 RESID 98 (D): H 8.139 8.139 7.859 0.280 RESID 99 (K): N 116.691 116.691 117.765 -1.074 RESID 99 (K): HA 4.024 4.024 4.163 -0.139 RESID 99 (K): C 178.061 178.061 178.670 -0.609 RESID 99 (K): CA 58.006 58.006 57.927 0.079 RESID 99 (K): CB 32.376 32.376 32.605 -0.229 RESID 99 (K): H 7.886 7.886 7.806 0.080 RESID 100 (K): N 120.645 120.645 120.579 0.066 RESID 100 (K): HA 4.074 4.074 4.226 -0.152 RESID 100 (K): C 180.486 180.486 179.157 1.329 RESID 100 (K): CA 58.183 58.183 59.044 -0.861 RESID 100 (K): CB 31.366 31.366 32.139 -0.773 RESID 100 (K): H 8.395 8.395 7.860 0.535 RESID 101 (K): N 119.297 119.297 117.771 1.526 RESID 101 (K): HA 4.082 4.082 4.078 0.004 RESID 101 (K): C 177.669 177.669 177.646 0.023 RESID 101 (K): CA 58.466 58.466 58.489 -0.023 RESID 101 (K): CB 32.245 32.245 31.986 0.259 RESID 101 (K): H 7.713 7.713 7.762 -0.049 RESID 102 (K): N 116.847 116.847 118.082 -1.235 RESID 102 (K): HA 4.093 4.093 4.130 -0.037 RESID 102 (K): C 176.357 176.357 176.031 0.326 RESID 102 (K): CA 55.789 55.789 55.903 -0.114 RESID 102 (K): CB 32.003 32.003 32.078 -0.075 RESID 102 (K): H 7.124 7.124 7.088 0.036 RESID 103 (G): N 105.781 105.781 106.280 -0.499 RESID 103 (G): C 174.378 174.378 174.547 -0.169 RESID 103 (G): CA 45.054 45.054 44.960 0.094 RESID 103 (G): H 7.771 7.771 7.395 0.376 RESID 104 (Y): N 119.257 119.257 118.350 0.907 RESID 104 (Y): HA 4.938 4.938 4.702 0.236 RESID 104 (Y): C 175.223 175.223 174.887 0.336 RESID 104 (Y): CA 54.451 54.451 55.455 -1.004 RESID 104 (Y): CB 37.745 37.745 39.182 -1.438 RESID 104 (Y): H 6.914 6.914 7.187 -0.273 RESID 105 (D): N 122.574 122.574 123.680 -1.106 RESID 105 (D): HA 4.781 4.781 4.642 0.139 RESID 105 (D): C 174.818 174.818 174.610 0.208 RESID 105 (D): CA 54.215 54.215 54.000 0.215 RESID 105 (D): CB 41.801 41.801 41.608 0.192 RESID 105 (D): H 8.223 8.223 8.542 -0.319 RESID 106 (V): N 121.990 121.990 125.845 -3.855 RESID 106 (V): HA 5.257 5.257 4.472 0.785 RESID 106 (V): C 173.835 173.835 175.436 -1.601 RESID 106 (V): CA 60.042 60.042 61.055 -1.013 RESID 106 (V): CB 34.379 34.379 32.678 1.701 RESID 106 (V): H 7.876 7.876 7.966 -0.090 RESID 107 (Y): N 125.444 125.444 128.132 -2.688 RESID 107 (Y): HA 5.007 5.007 4.854 0.153 RESID 107 (Y): C 174.765 174.765 175.410 -0.645 RESID 107 (Y): CA 56.065 56.065 56.572 -0.507 RESID 107 (Y): CB 41.889 41.889 40.909 0.980 RESID 107 (Y): H 9.400 9.400 8.967 0.433 RESID 108 (T): N 111.100 111.100 114.270 -3.170 RESID 108 (T): HA 5.212 5.212 5.098 0.114 RESID 108 (T): C 174.350 174.350 174.033 0.317 RESID 108 (T): CA 59.514 59.514 60.127 -0.613 RESID 108 (T): CB 70.911 70.911 70.774 0.137 RESID 108 (T): H 8.801 8.801 8.417 0.384 RESID 109 (S): N 114.650 114.650 119.694 -5.044 RESID 109 (S): HA 4.901 4.901 4.754 0.147 RESID 109 (S): C 172.399 172.399 174.763 -2.364 RESID 109 (S): CA 57.974 57.974 57.038 0.936 RESID 109 (S): CB 67.764 67.764 66.841 0.923 RESID 109 (S): H 8.565 8.565 8.847 -0.282 RESID 110 (R): N 119.807 119.807 123.291 -3.484 RESID 110 (R): HA 5.009 5.009 4.326 0.683 RESID 110 (R): C 175.995 175.995 175.879 0.116 RESID 110 (R): CA 56.009 56.009 58.223 -2.214 RESID 110 (R): CB 31.817 31.817 30.612 1.205 RESID 110 (R): H 8.948 8.948 8.861 0.087 RESID 111 (N): N 110.690 110.690 112.384 -1.694 RESID 111 (N): HA 4.633 4.633 4.737 -0.104 RESID 111 (N): C 174.460 174.460 174.504 -0.044 RESID 111 (N): CA 51.370 51.370 52.466 -1.096 RESID 111 (N): CB 40.117 40.117 39.590 0.527 RESID 111 (N): H 7.426 7.426 7.412 0.014 RESID 112 (E): N 119.451 119.451 120.281 -0.830 RESID 112 (E): HA 3.808 3.808 3.983 -0.175 RESID 112 (E): C 176.445 176.445 177.450 -1.005 RESID 112 (E): CA 60.193 60.193 60.078 0.116 RESID 112 (E): CB 30.606 30.606 29.250 1.356 RESID 112 (E): H 9.529 9.529 8.870 0.659 RESID 113 (D): N 120.739 120.739 117.794 2.945 RESID 113 (D): HA 4.369 4.369 4.391 -0.022 RESID 113 (D): C 179.043 179.043 179.207 -0.164 RESID 113 (D): CA 58.105 58.105 57.730 0.374 RESID 113 (D): CB 40.947 40.947 40.114 0.833 RESID 113 (D): H 8.256 8.256 8.676 -0.420 RESID 114 (E): N 119.817 119.817 120.422 -0.605 RESID 114 (E): HA 4.050 4.050 4.111 -0.061 RESID 114 (E): C 178.770 178.770 178.371 0.399 RESID 114 (E): CA 59.240 59.240 59.018 0.222 RESID 114 (E): CB 30.656 30.656 28.771 1.885 RESID 114 (E): H 8.577 8.577 8.026 0.551 RESID 115 (A): N 121.470 121.470 122.661 -1.191 RESID 115 (A): HA 4.055 4.055 4.051 0.004 RESID 115 (A): C 178.962 178.962 179.195 -0.233 RESID 115 (A): CA 55.213 55.213 55.234 -0.021 RESID 115 (A): CB 19.857 19.857 18.332 1.524 RESID 115 (A): H 8.358 8.358 8.192 0.166 RESID 116 (K): N 117.285 117.285 118.675 -1.390 RESID 116 (K): HA 3.658 3.658 4.002 -0.344 RESID 116 (K): C 178.583 178.583 178.741 -0.158 RESID 116 (K): CA 60.917 60.917 59.491 1.426 RESID 116 (K): CB 32.811 32.811 32.284 0.527 RESID 116 (K): H 8.350 8.350 7.997 0.353 RESID 117 (K): N 118.433 118.433 119.329 -0.896 RESID 117 (K): HA 3.986 3.986 3.899 0.087 RESID 117 (K): C 179.380 179.380 178.999 0.381 RESID 117 (K): CA 59.605 59.605 59.900 -0.295 RESID 117 (K): CB 32.382 32.382 32.337 0.045 RESID 117 (K): H 7.345 7.345 7.742 -0.397 RESID 118 (K): N 118.166 118.166 118.383 -0.217 RESID 118 (K): HA 3.939 3.939 3.783 0.156 RESID 118 (K): C 178.088 178.088 179.052 -0.964 RESID 118 (K): CA 57.556 57.556 57.856 -0.300 RESID 118 (K): CB 31.140 31.140 31.727 -0.587 RESID 118 (K): H 8.130 8.130 7.653 0.477 RESID 119 (L): N 120.654 120.654 121.673 -1.019 RESID 119 (L): HA 3.784 3.784 4.010 -0.226 RESID 119 (L): C 177.567 177.567 178.161 -0.594 RESID 119 (L): CA 57.914 57.914 57.967 -0.053 RESID 119 (L): CB 42.174 42.174 41.834 0.340 RESID 119 (L): H 8.592 8.592 7.900 0.692 RESID 120 (K): N 118.314 118.314 118.248 0.066 RESID 120 (K): HA 3.545 3.545 3.632 -0.087 RESID 120 (K): C 178.624 178.624 178.920 -0.296 RESID 120 (K): CA 60.290 60.290 59.736 0.554 RESID 120 (K): CB 31.764 31.764 31.995 -0.231 RESID 120 (K): H 7.753 7.753 7.851 -0.098 RESID 121 (E): N 118.446 118.446 120.089 -1.643 RESID 121 (E): HA 4.006 4.006 4.145 -0.139 RESID 121 (E): C 178.744 178.744 178.738 0.006 RESID 121 (E): CA 59.539 59.539 59.151 0.388 RESID 121 (E): CB 29.363 29.363 29.367 -0.004 RESID 121 (E): H 7.777 7.777 8.147 -0.370 RESID 122 (A): N 121.333 121.333 121.661 -0.328 RESID 122 (A): HA 3.956 3.956 4.163 -0.207 RESID 122 (A): C 179.973 179.973 179.556 0.417 RESID 122 (A): CA 54.960 54.960 54.743 0.216 RESID 122 (A): CB 18.428 18.428 18.631 -0.203 RESID 122 (A): H 8.229 8.229 7.620 0.609 RESID 123 (L): N 118.790 118.790 118.878 -0.088 RESID 123 (L): HA 3.780 3.780 4.025 -0.245 RESID 123 (L): C 179.703 179.703 179.018 0.685 RESID 123 (L): CA 57.889 57.889 57.220 0.669 RESID 123 (L): CB 40.852 40.852 41.685 -0.833 RESID 123 (L): H 8.177 8.177 7.684 0.493 RESID 124 (E): N 120.881 120.881 119.130 1.751 RESID 124 (E): HA 4.144 4.144 4.299 -0.155 RESID 124 (E): C 179.732 179.732 178.998 0.734 RESID 124 (E): CA 59.439 59.439 59.027 0.412 RESID 124 (E): CB 29.520 29.520 29.637 -0.117 RESID 124 (E): H 8.393 8.393 7.987 0.406 RESID 125 (K): N 119.526 119.526 117.784 1.742 RESID 125 (K): HA 4.259 4.259 4.143 0.116 RESID 125 (K): C 177.862 177.862 178.462 -0.600 RESID 125 (K): CA 57.945 57.945 58.659 -0.714 RESID 125 (K): CB 32.357 32.357 32.547 -0.190 RESID 125 (K): H 8.290 8.290 7.899 0.391 RESID 126 (S): N 114.103 114.103 111.745 2.358 RESID 126 (S): HA 4.385 4.385 4.422 -0.037 RESID 126 (S): C 174.460 174.460 175.299 -0.839 RESID 126 (S): CA 59.611 59.611 59.423 0.188 RESID 126 (S): CB 63.479 63.479 63.896 -0.417 RESID 126 (S): H 7.702 7.702 7.587 0.115 RESID 127 (G): N 108.584 108.584 109.122 -0.538 RESID 127 (G): C 174.103 174.103 174.582 -0.479 RESID 127 (G): CA 45.437 45.437 44.739 0.698 RESID 127 (G): H 7.933 7.933 7.436 0.497 RESID 128 (S): N 115.990 115.990 119.705 -3.715 RESID 128 (S): HA 4.590 4.590 4.458 0.132 RESID 128 (S): C 174.412 174.412 173.441 0.971 RESID 128 (S): CA 57.986 57.986 59.898 -1.912 RESID 128 (S): CB 63.336 63.336 63.534 -0.198 RESID 128 (S): H 8.091 8.091 7.961 0.130 RESID 129 (L): N 125.492 125.492 125.468 0.024 RESID 129 (L): HA 4.441 4.441 4.628 -0.187 RESID 129 (L): C 177.084 177.084 176.088 0.996 RESID 129 (L): CA 54.876 54.876 54.364 0.513 RESID 129 (L): CB 42.309 42.309 44.634 -2.325 RESID 129 (L): H 8.262 8.262 8.490 -0.228 RESID 130 (E): N 121.006 121.006 120.914 0.092 RESID 130 (E): HA 3.975 3.975 4.208 -0.233 RESID 130 (E): C 176.435 176.435 175.627 0.808 RESID 130 (E): CA 56.812 56.812 56.612 0.200 RESID 130 (E): CB 30.279 30.279 30.782 -0.503 RESID 130 (E): H 8.398 8.398 8.330 0.068 RESID 131 (H): HA 4.591 4.591 4.663 -0.072 RESID 131 (H): C 174.179 174.179 174.890 -0.711 RESID 131 (H): CA 56.149 56.149 55.850 0.299 RESID 131 (H): CB 30.831 30.831 29.445 1.386 RESID 132 (H): N 125.794 125.794 124.751 1.043 RESID 132 (H): HA 4.416 4.416 4.473 -0.057 RESID 132 (H): C 179.523 179.523 175.119 4.404 RESID 132 (H): CA 57.516 57.516 56.487 1.029 RESID 132 (H): CB 31.008 31.008 30.719 0.289 RESID 132 (H): H 7.935 7.935 8.521 -0.586 N HA C CA CB H RESID 3 (V): 2.047 0.366 -0.951 -1.073 0.149 -0.762 RESID 4 (V): -1.012 -0.058 -1.612 -1.129 -0.252 -0.023 RESID 5 (I): -1.162 0.472 -0.414 -1.050 0.323 -0.059 RESID 6 (L): -0.819 0.117 -1.382 -0.146 2.080 0.572 RESID 7 (V): -2.711 0.146 -1.269 0.014 1.033 0.208 RESID 8 (L): -1.248 0.424 -0.985 -0.464 1.124 0.184 RESID 9 (T): -2.524 0.126 -1.671 0.064 -0.410 -0.730 RESID 10 (G): -2.482 ----- -0.611 -0.686 ----- -0.696 RESID 11 (D): 0.785 0.103 0.302 0.296 0.063 0.097 RESID 12 (E): ----- 0.117 0.846 -0.637 -0.679 ----- RESID 13 (R): 2.276 0.060 1.160 0.298 -0.615 0.892 RESID 14 (I): 0.366 -0.192 0.243 0.697 -0.253 0.392 RESID 15 (A): -0.254 -0.106 -0.246 0.624 0.055 0.017 RESID 16 (E): -0.611 0.302 -0.157 -0.634 -0.476 0.176 RESID 17 (E): 0.508 -0.038 1.076 0.443 -0.117 0.096 RESID 18 (L): -1.368 0.046 -0.651 0.601 -0.663 0.437 RESID 19 (R): 2.033 -0.313 0.501 1.068 -0.387 0.929 RESID 20 (K): 0.424 -0.047 0.204 -0.132 0.379 0.475 RESID 21 (E): 0.749 -0.111 -0.042 0.153 0.095 0.252 RESID 22 (V): -0.949 -0.245 -1.888 -0.027 -0.208 0.124 RESID 23 (Q): -0.749 -0.345 -0.231 0.984 0.281 -0.291 RESID 24 (K): -0.250 -0.282 -1.004 0.929 0.256 -0.403 RESID 25 (H): 2.561 -0.265 1.010 1.076 0.074 0.073 RESID 26 (D): -2.277 -0.114 -0.622 -0.898 -0.497 0.295 RESID 27 (P): ----- 0.095 0.175 -0.218 -0.254 ----- RESID 28 (N): -0.229 0.089 0.570 0.020 0.586 0.185 RESID 29 (V): 1.197 -0.081 -0.695 -0.600 0.115 -0.244 RESID 30 (K): 0.981 -0.149 -0.817 1.348 -0.811 0.972 RESID 31 (T): -2.264 0.565 0.136 -1.956 0.745 -0.376 RESID 32 (V): -2.077 0.223 -0.827 -0.198 -0.900 0.374 RESID 33 (P): ----- 0.161 -0.182 0.028 0.290 ----- RESID 34 (T): 5.495 -0.062 0.517 -0.717 -0.718 0.602 RESID 35 (K): ----- 0.112 -0.508 -0.685 -0.172 ----- RESID 36 (D): 1.023 0.230 0.362 -0.657 1.973 -0.477 RESID 37 (K): ----- -0.016 -0.403 -0.112 0.314 ----- RESID 38 (E): -0.061 0.065 0.188 -0.373 0.015 0.271 RESID 39 (K): 0.195 0.357 -1.288 -1.873 0.354 -0.085 RESID 40 (V): -1.720 -0.100 -0.204 0.611 0.295 -0.427 RESID 41 (K): 0.564 -0.161 -0.263 1.957 0.283 0.389 RESID 42 (E): 0.132 -0.060 0.592 0.627 0.638 -0.088 RESID 43 (E): -0.893 0.145 0.759 -0.116 -0.620 0.369 RESID 44 (I): 2.634 -0.031 -0.849 0.870 -0.258 0.735 RESID 45 (E): 0.812 0.123 -0.301 0.219 0.102 0.234 RESID 46 (K): -0.623 -0.169 -0.135 1.221 0.357 0.107 RESID 47 (A): 0.060 0.115 0.898 0.325 -0.605 0.157 RESID 48 (R): 2.055 -0.117 1.189 0.466 -0.679 1.110 RESID 49 (K): 0.144 -0.064 -0.242 0.482 0.538 0.559 RESID 50 (Q): -1.322 0.040 -0.202 0.290 1.061 0.182 RESID 51 (G): 1.460 ----- 0.315 0.842 ----- 0.442 RESID 52 (R): 0.201 -0.056 -1.207 0.592 1.360 0.383 RESID 53 (P): ----- 0.196 -1.831 -0.394 -0.373 ----- RESID 54 (I): -4.752 -0.063 -2.286 -0.008 0.915 -0.246 RESID 55 (V): -4.269 0.328 -0.980 -0.680 1.423 -0.260 RESID 56 (V): -0.454 0.076 -1.494 0.026 3.001 0.832 RESID 57 (F): -3.018 -0.015 -0.762 0.714 0.681 -0.319 RESID 58 (V): 0.114 -0.397 -0.027 0.381 -1.066 0.139 RESID 59 (R): 4.275 -0.482 0.522 1.941 -2.262 0.622 RESID 60 (G): -0.473 ----- 0.632 1.106 ----- -0.231 RESID 61 (G): -5.778 ----- 0.071 0.012 ----- -0.028 RESID 62 (D): 1.654 0.210 -0.285 -0.358 -1.043 0.359 RESID 63 (D): 0.382 -0.071 0.777 0.621 0.579 -0.522 RESID 64 (E): -0.451 0.151 -0.069 0.074 -0.693 0.255 RESID 65 (R): 0.467 0.142 0.156 0.010 0.547 -0.022 RESID 66 (A): -3.112 -0.041 -0.871 0.024 -0.155 0.268 RESID 67 (K): 0.711 -0.017 -0.354 0.073 0.202 -0.091 RESID 68 (D): -0.744 -0.116 0.441 -0.703 0.478 0.439 RESID 69 (I): -1.246 -0.058 -0.613 0.333 0.080 0.281 RESID 70 (A): -1.100 0.047 -0.446 0.312 0.598 0.069 RESID 71 (E): -3.030 -0.118 0.535 0.733 -0.069 0.313 RESID 72 (Y): 0.627 0.066 -0.461 -0.217 -0.245 0.371 RESID 73 (A): -1.034 -0.300 -0.606 0.191 0.351 0.386 RESID 74 (Q): -1.613 0.164 1.909 0.900 0.464 0.244 RESID 75 (K): 2.480 -0.042 0.957 0.717 -0.506 0.626 RESID 76 (E): 1.346 -0.222 -0.409 0.429 0.542 0.004 RESID 77 (G): -1.752 ----- -0.099 -0.403 ----- 0.102 RESID 78 (L): 2.156 -0.025 -1.159 0.391 -0.790 0.609 RESID 79 (R): -0.895 0.169 -0.623 -0.189 1.854 -0.065 RESID 80 (V): -3.328 0.124 0.238 0.317 2.200 0.097 RESID 81 (I): -0.711 0.097 -1.330 0.103 0.646 -0.027 RESID 82 (V): -0.446 0.268 -0.539 -1.330 0.366 0.718 RESID 83 (I): -1.404 0.056 -1.385 -0.364 0.666 0.491 RESID 84 (I): -2.070 -0.217 -1.379 0.405 1.316 -0.077 RESID 85 (V): -3.714 0.438 1.643 -1.821 0.286 -0.662 RESID 86 (S): -0.715 -0.385 -0.787 0.706 -2.786 -0.198 RESID 87 (Q): -0.280 0.390 0.756 -1.024 -0.256 0.059 RESID 88 (D): 3.880 0.042 -0.875 -0.446 -1.026 0.540 RESID 89 (E): -0.569 -0.105 0.780 0.049 0.075 -0.110 RESID 90 (E): 0.111 0.181 -0.134 -0.279 -0.069 0.359 RESID 91 (A): 0.794 -0.030 1.671 -0.198 -0.422 -0.534 RESID 92 (L): -0.400 0.027 -0.862 0.054 0.567 0.427 RESID 93 (R): -0.247 0.015 0.157 -0.343 -0.044 -0.140 RESID 94 (K): 0.641 -0.078 0.182 -0.374 0.257 -0.067 RESID 95 (G): -0.204 ----- -0.477 0.205 ----- 0.527 RESID 96 (Y): -1.783 -0.026 -1.138 0.165 0.161 0.234 RESID 97 (E): 0.546 0.147 -0.024 0.178 0.210 0.058 RESID 98 (D): -2.779 -0.005 -0.086 0.083 1.016 0.280 RESID 99 (K): -1.074 -0.139 -0.609 0.079 -0.229 0.080 RESID 100 (K): 0.066 -0.152 1.329 -0.861 -0.773 0.535 RESID 101 (K): 1.526 0.004 0.023 -0.023 0.259 -0.049 RESID 102 (K): -1.235 -0.037 0.326 -0.114 -0.075 0.036 RESID 103 (G): -0.499 ----- -0.169 0.094 ----- 0.376 RESID 104 (Y): 0.907 0.236 0.336 -1.004 -1.438 -0.273 RESID 105 (D): -1.106 0.139 0.208 0.215 0.192 -0.319 RESID 106 (V): -3.855 0.785 -1.601 -1.013 1.701 -0.090 RESID 107 (Y): -2.688 0.153 -0.645 -0.507 0.980 0.433 RESID 108 (T): -3.170 0.114 0.317 -0.613 0.137 0.384 RESID 109 (S): -5.044 0.147 -2.364 0.936 0.923 -0.282 RESID 110 (R): -3.484 0.683 0.116 -2.214 1.205 0.087 RESID 111 (N): -1.694 -0.104 -0.044 -1.096 0.527 0.014 RESID 112 (E): -0.830 -0.175 -1.005 0.116 1.356 0.659 RESID 113 (D): 2.945 -0.022 -0.164 0.374 0.833 -0.420 RESID 114 (E): -0.605 -0.061 0.399 0.222 1.885 0.551 RESID 115 (A): -1.191 0.004 -0.233 -0.021 1.524 0.166 RESID 116 (K): -1.390 -0.344 -0.158 1.426 0.527 0.353 RESID 117 (K): -0.896 0.087 0.381 -0.295 0.045 -0.397 RESID 118 (K): -0.217 0.156 -0.964 -0.300 -0.587 0.477 RESID 119 (L): -1.019 -0.226 -0.594 -0.053 0.340 0.692 RESID 120 (K): 0.066 -0.087 -0.296 0.554 -0.231 -0.098 RESID 121 (E): -1.643 -0.139 0.006 0.388 -0.004 -0.370 RESID 122 (A): -0.328 -0.207 0.417 0.216 -0.203 0.609 RESID 123 (L): -0.088 -0.245 0.685 0.669 -0.833 0.493 RESID 124 (E): 1.751 -0.155 0.734 0.412 -0.117 0.406 RESID 125 (K): 1.742 0.116 -0.600 -0.714 -0.190 0.391 RESID 126 (S): 2.358 -0.037 -0.839 0.188 -0.417 0.115 RESID 127 (G): -0.538 ----- -0.479 0.698 ----- 0.497 RESID 128 (S): -3.715 0.132 0.971 -1.912 -0.198 0.130 RESID 129 (L): 0.024 -0.187 0.996 0.513 -2.325 -0.228 RESID 130 (E): 0.092 -0.233 0.808 0.200 -0.503 0.068 RESID 131 (H): ----- -0.072 -0.711 0.299 1.386 ----- RESID 132 (H): 1.043 -0.057 4.404 1.029 0.289 -0.586 DATA CS_STAT_INFO N RMS: 1.917 ppm Count: 124 Average Difference: 0.458 +/- 1.869 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 140 Average Difference: -0.045 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 131 Average Difference: 0.152 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 0.727 ppm Count: 131 Average Difference: -0.022 +/- 0.730 ppm DATA CS_STAT_INFO CB RMS: 0.877 ppm Count: 122 Average Difference: -0.156 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 124 Average Difference: -0.150 +/- 0.381 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 106.870 2.472 RESID 2 (G): C 172.736 172.736 171.222 1.514 RESID 2 (G): CA 45.656 45.656 46.044 -0.388 RESID 2 (G): H 8.632 8.632 7.592 1.040 RESID 3 (V): N 123.457 123.457 118.772 4.685 RESID 3 (V): HA 4.981 4.981 4.760 0.221 RESID 3 (V): C 173.780 173.780 175.116 -1.336 RESID 3 (V): CA 60.350 60.350 61.533 -1.183 RESID 3 (V): CB 36.113 36.113 36.510 -0.397 RESID 3 (V): H 7.516 7.516 7.746 -0.230 RESID 4 (V): N 125.375 125.375 125.883 -0.508 RESID 4 (V): HA 4.531 4.531 4.522 0.009 RESID 4 (V): C 173.185 173.185 174.754 -1.569 RESID 4 (V): CA 60.501 60.501 61.449 -0.948 RESID 4 (V): CB 33.795 33.795 34.088 -0.293 RESID 4 (V): H 8.810 8.810 8.886 -0.076 RESID 5 (I): N 127.180 127.180 128.806 -1.626 RESID 5 (I): HA 4.869 4.869 4.509 0.360 RESID 5 (I): C 174.303 174.303 175.008 -0.705 RESID 5 (I): CA 59.410 59.410 60.537 -1.127 RESID 5 (I): CB 38.643 38.643 38.249 0.394 RESID 5 (I): H 8.800 8.800 8.746 0.054 RESID 6 (L): N 129.025 129.025 129.910 -0.885 RESID 6 (L): HA 5.013 5.013 4.962 0.051 RESID 6 (L): C 174.847 174.847 176.373 -1.526 RESID 6 (L): CA 53.468 53.468 53.622 -0.154 RESID 6 (L): CB 44.293 44.293 42.048 2.245 RESID 6 (L): H 9.424 9.424 8.902 0.522 RESID 7 (V): N 123.364 123.364 126.364 -3.000 RESID 7 (V): HA 4.657 4.657 4.395 0.262 RESID 7 (V): C 174.210 174.210 175.409 -1.199 RESID 7 (V): CA 60.827 60.827 60.924 -0.097 RESID 7 (V): CB 32.253 32.253 31.279 0.974 RESID 7 (V): H 8.653 8.653 8.566 0.087 RESID 8 (L): N 130.560 130.560 131.366 -0.806 RESID 8 (L): HA 5.296 5.296 4.812 0.484 RESID 8 (L): C 175.744 175.744 176.721 -0.977 RESID 8 (L): CA 53.886 53.886 54.114 -0.228 RESID 8 (L): CB 42.496 42.496 41.415 1.081 RESID 8 (L): H 9.069 9.069 8.473 0.596 RESID 9 (T): N 112.810 112.810 115.215 -2.405 RESID 9 (T): HA 4.959 4.959 5.035 -0.076 RESID 9 (T): C 174.213 174.213 175.481 -1.268 RESID 9 (T): CA 59.948 59.948 59.788 0.160 RESID 9 (T): CB 70.756 70.756 70.915 -0.159 RESID 9 (T): H 8.028 8.028 8.806 -0.778 RESID 10 (G): N 107.740 107.740 110.142 -2.402 RESID 10 (G): C 173.064 173.064 173.535 -0.471 RESID 10 (G): CA 45.430 45.430 44.718 0.712 RESID 10 (G): H 7.827 7.827 8.732 -0.905 RESID 11 (D): N 119.119 119.119 117.776 1.343 RESID 11 (D): HA 4.853 4.853 4.671 0.182 RESID 11 (D): C 176.118 176.118 175.396 0.722 RESID 11 (D): CA 52.972 52.972 53.432 -0.460 RESID 11 (D): CB 43.241 43.241 42.854 0.387 RESID 11 (D): H 7.642 7.642 7.230 0.412 RESID 12 (E): HA 4.100 4.100 4.035 0.065 RESID 12 (E): C 178.508 178.508 178.000 0.508 RESID 12 (E): CA 58.464 58.464 59.106 -0.642 RESID 12 (E): CB 29.333 29.333 29.990 -0.657 RESID 13 (R): N 121.589 121.589 118.485 3.104 RESID 13 (R): HA 4.137 4.137 4.088 0.049 RESID 13 (R): C 179.625 179.625 178.856 0.769 RESID 13 (R): CA 59.418 59.418 57.627 1.790 RESID 13 (R): CB 29.355 29.355 29.585 -0.230 RESID 13 (R): H 8.593 8.593 7.713 0.880 RESID 14 (I): N 119.911 119.911 120.127 -0.216 RESID 14 (I): HA 3.650 3.650 3.651 -0.001 RESID 14 (I): C 177.727 177.727 177.304 0.423 RESID 14 (I): CA 65.158 65.158 65.094 0.064 RESID 14 (I): CB 37.339 37.339 37.427 -0.088 RESID 14 (I): H 7.823 7.823 8.110 -0.287 RESID 15 (A): N 121.015 121.015 120.925 0.090 RESID 15 (A): HA 3.719 3.719 3.531 0.188 RESID 15 (A): C 178.994 178.994 178.980 0.014 RESID 15 (A): CA 55.890 55.890 54.849 1.041 RESID 15 (A): CB 17.851 17.851 17.562 0.289 RESID 15 (A): H 7.610 7.610 7.504 0.106 RESID 16 (E): N 117.655 117.655 118.509 -0.854 RESID 16 (E): HA 4.134 4.134 3.835 0.299 RESID 16 (E): C 178.517 178.517 178.757 -0.240 RESID 16 (E): CA 58.279 58.279 59.303 -1.024 RESID 16 (E): CB 29.222 29.222 29.542 -0.320 RESID 16 (E): H 7.808 7.808 7.606 0.202 RESID 17 (E): N 119.648 119.648 118.970 0.678 RESID 17 (E): HA 4.054 4.054 4.105 -0.051 RESID 17 (E): C 180.213 180.213 179.495 0.718 RESID 17 (E): CA 59.234 59.234 58.438 0.797 RESID 17 (E): CB 29.152 29.152 29.233 -0.081 RESID 17 (E): H 8.002 8.002 7.928 0.074 RESID 18 (L): N 119.118 119.118 119.545 -0.427 RESID 18 (L): HA 4.100 4.100 4.108 -0.008 RESID 18 (L): C 178.233 178.233 178.816 -0.583 RESID 18 (L): CA 57.806 57.806 57.660 0.146 RESID 18 (L): CB 40.871 40.871 41.625 -0.754 RESID 18 (L): H 8.554 8.554 8.157 0.397 RESID 19 (R): N 122.158 122.158 120.293 1.865 RESID 19 (R): HA 3.815 3.815 4.229 -0.414 RESID 19 (R): C 178.686 178.686 178.511 0.175 RESID 19 (R): CA 60.916 60.916 59.875 1.041 RESID 19 (R): CB 29.339 29.339 30.040 -0.701 RESID 19 (R): H 8.274 8.274 7.666 0.608 RESID 20 (K): N 118.130 118.130 117.522 0.608 RESID 20 (K): HA 3.935 3.935 4.015 -0.080 RESID 20 (K): C 179.078 179.078 179.115 -0.037 RESID 20 (K): CA 59.753 59.753 59.376 0.377 RESID 20 (K): CB 32.440 32.440 32.161 0.279 RESID 20 (K): H 7.977 7.977 7.757 0.220 RESID 21 (E): N 120.451 120.451 119.695 0.756 RESID 21 (E): HA 4.055 4.055 4.244 -0.189 RESID 21 (E): C 178.995 178.995 178.812 0.183 RESID 21 (E): CA 59.103 59.103 58.655 0.448 RESID 21 (E): CB 29.163 29.163 29.289 -0.126 RESID 21 (E): H 7.813 7.813 7.569 0.244 RESID 22 (V): N 119.654 119.654 120.051 -0.397 RESID 22 (V): HA 3.440 3.440 3.609 -0.169 RESID 22 (V): C 176.428 176.428 177.879 -1.451 RESID 22 (V): CA 67.121 67.121 66.438 0.683 RESID 22 (V): CB 31.452 31.452 31.468 -0.016 RESID 22 (V): H 8.146 8.146 7.999 0.147 RESID 23 (Q): N 116.884 116.884 116.375 0.509 RESID 23 (Q): HA 3.952 3.952 4.153 -0.201 RESID 23 (Q): C 177.429 177.429 177.353 0.076 RESID 23 (Q): CA 58.767 58.767 57.911 0.856 RESID 23 (Q): CB 28.551 28.551 28.189 0.362 RESID 23 (Q): H 7.588 7.588 7.758 -0.170 RESID 24 (K): N 116.529 116.529 116.811 -0.282 RESID 24 (K): HA 3.996 3.996 4.331 -0.335 RESID 24 (K): C 177.508 177.508 178.400 -0.892 RESID 24 (K): CA 58.414 58.414 56.892 1.522 RESID 24 (K): CB 32.917 32.917 32.581 0.336 RESID 24 (K): H 7.544 7.544 7.652 -0.108 RESID 25 (H): N 119.657 119.657 119.144 0.513 RESID 25 (H): HA 4.253 4.253 4.597 -0.344 RESID 25 (H): C 175.915 175.915 174.294 1.621 RESID 25 (H): CA 59.442 59.442 59.639 -0.197 RESID 25 (H): CB 31.870 31.870 31.805 0.065 RESID 25 (H): H 7.809 7.809 7.737 0.072 RESID 26 (D): N 113.221 113.221 115.085 -1.864 RESID 26 (D): HA 4.735 4.735 5.262 -0.527 RESID 26 (D): C 173.856 173.856 174.537 -0.681 RESID 26 (D): CA 51.670 51.670 52.062 -0.392 RESID 26 (D): CB 42.366 42.366 43.031 -0.665 RESID 26 (D): H 8.358 8.358 8.445 -0.087 RESID 27 (P): HA 4.566 4.566 4.556 0.010 RESID 27 (P): C 176.845 176.845 176.668 0.177 RESID 27 (P): CA 63.877 63.877 64.072 -0.195 RESID 27 (P): CB 32.285 32.285 32.234 0.051 RESID 28 (N): N 115.529 115.529 115.817 -0.288 RESID 28 (N): HA 4.672 4.672 4.682 -0.010 RESID 28 (N): C 175.632 175.632 175.637 -0.005 RESID 28 (N): CA 53.815 53.815 54.132 -0.317 RESID 28 (N): CB 39.094 39.094 39.118 -0.024 RESID 28 (N): H 8.570 8.570 8.006 0.564 RESID 29 (V): N 121.867 121.867 122.380 -0.513 RESID 29 (V): HA 3.884 3.884 3.961 -0.077 RESID 29 (V): C 175.085 175.085 175.081 0.004 RESID 29 (V): CA 63.175 63.175 62.988 0.187 RESID 29 (V): CB 31.998 31.998 31.418 0.580 RESID 29 (V): H 7.465 7.465 7.472 -0.007 RESID 30 (K): N 130.242 130.242 127.914 2.328 RESID 30 (K): HA 4.434 4.434 4.445 -0.011 RESID 30 (K): C 175.093 175.093 175.930 -0.837 RESID 30 (K): CA 55.373 55.373 55.944 -0.571 RESID 30 (K): CB 32.427 32.427 33.904 -1.477 RESID 30 (K): H 9.036 9.036 8.484 0.552 RESID 31 (T): N 113.173 113.173 114.680 -1.507 RESID 31 (T): HA 5.688 5.688 5.160 0.528 RESID 31 (T): C 174.708 174.708 174.517 0.191 RESID 31 (T): CA 58.537 58.537 60.559 -2.022 RESID 31 (T): CB 71.419 71.419 70.115 1.304 RESID 31 (T): H 8.185 8.185 8.139 0.046 RESID 32 (V): N 122.168 122.168 125.702 -3.534 RESID 32 (V): HA 4.895 4.895 4.532 0.363 RESID 32 (V): C 173.388 173.388 174.673 -1.285 RESID 32 (V): CA 58.733 58.733 59.465 -0.731 RESID 32 (V): CB 33.904 33.904 32.597 1.307 RESID 32 (V): H 8.968 8.968 8.410 0.558 RESID 33 (P): HA 4.974 4.974 5.015 -0.041 RESID 33 (P): C 177.848 177.848 178.574 -0.726 RESID 33 (P): CA 62.342 62.342 61.815 0.527 RESID 33 (P): CB 33.021 33.021 32.752 0.269 RESID 34 (T): N 114.266 114.266 111.550 2.716 RESID 34 (T): HA 4.118 4.118 4.019 0.099 RESID 34 (T): C 176.879 176.879 176.158 0.721 RESID 34 (T): CA 64.607 64.607 66.127 -1.520 RESID 34 (T): CB 68.311 68.311 68.985 -0.674 RESID 34 (T): H 9.033 9.033 8.573 0.460 RESID 35 (K): HA 4.245 4.245 4.249 -0.004 RESID 35 (K): C 176.639 176.639 177.141 -0.502 RESID 35 (K): CA 58.134 58.134 57.314 0.820 RESID 35 (K): CB 32.303 32.303 31.615 0.688 RESID 36 (D): N 120.993 120.993 120.636 0.357 RESID 36 (D): HA 5.015 5.015 4.873 0.142 RESID 36 (D): C 176.202 176.202 175.623 0.579 RESID 36 (D): CA 53.436 53.436 53.961 -0.524 RESID 36 (D): CB 41.110 41.110 41.144 -0.034 RESID 36 (D): H 7.726 7.726 7.798 -0.072 RESID 37 (K): HA 3.988 3.988 3.861 0.127 RESID 37 (K): C 177.948 177.948 177.866 0.082 RESID 37 (K): CA 59.308 59.308 59.285 0.023 RESID 37 (K): CB 32.848 32.848 32.245 0.603 RESID 38 (E): N 119.141 119.141 116.983 2.158 RESID 38 (E): HA 4.250 4.250 4.085 0.165 RESID 38 (E): C 178.054 178.054 178.707 -0.653 RESID 38 (E): CA 58.502 58.502 58.849 -0.347 RESID 38 (E): CB 29.207 29.207 29.046 0.161 RESID 38 (E): H 8.883 8.883 8.770 0.113 RESID 39 (K): N 118.440 118.440 119.380 -0.940 RESID 39 (K): HA 4.507 4.507 4.181 0.326 RESID 39 (K): C 177.126 177.126 178.435 -1.309 RESID 39 (K): CA 56.307 56.307 58.038 -1.731 RESID 39 (K): CB 32.424 32.424 32.234 0.190 RESID 39 (K): H 8.064 8.064 7.358 0.706 RESID 40 (V): N 118.130 118.130 120.309 -2.179 RESID 40 (V): HA 3.395 3.395 3.492 -0.097 RESID 40 (V): C 176.934 176.934 177.408 -0.474 RESID 40 (V): CA 67.621 67.621 67.057 0.564 RESID 40 (V): CB 31.655 31.655 31.322 0.333 RESID 40 (V): H 7.308 7.308 7.787 -0.479 RESID 41 (K): N 118.555 118.555 119.027 -0.472 RESID 41 (K): HA 3.643 3.643 3.794 -0.151 RESID 41 (K): C 178.363 178.363 178.438 -0.075 RESID 41 (K): CA 61.287 61.287 60.160 1.127 RESID 41 (K): CB 31.454 31.454 31.845 -0.391 RESID 41 (K): H 8.150 8.150 8.333 -0.183 RESID 42 (E): N 119.454 119.454 118.216 1.238 RESID 42 (E): HA 4.098 4.098 4.066 0.032 RESID 42 (E): C 179.552 179.552 179.018 0.534 RESID 42 (E): CA 59.256 59.256 59.308 -0.052 RESID 42 (E): CB 29.594 29.594 29.035 0.558 RESID 42 (E): H 8.067 8.067 7.893 0.174 RESID 43 (E): N 118.427 118.427 119.278 -0.851 RESID 43 (E): HA 4.295 4.295 4.094 0.201 RESID 43 (E): C 180.076 180.076 179.339 0.737 RESID 43 (E): CA 58.455 58.455 58.813 -0.358 RESID 43 (E): CB 28.645 28.645 29.308 -0.663 RESID 43 (E): H 8.189 8.189 7.935 0.254 RESID 44 (I): N 122.905 122.905 120.262 2.643 RESID 44 (I): HA 3.635 3.635 3.659 -0.024 RESID 44 (I): C 176.828 176.828 177.819 -0.991 RESID 44 (I): CA 66.397 66.397 65.677 0.720 RESID 44 (I): CB 37.539 37.539 37.904 -0.365 RESID 44 (I): H 8.734 8.734 8.383 0.351 RESID 45 (E): N 120.098 120.098 120.431 -0.333 RESID 45 (E): HA 4.139 4.139 3.922 0.217 RESID 45 (E): C 178.930 178.930 178.945 -0.015 RESID 45 (E): CA 59.489 59.489 59.781 -0.291 RESID 45 (E): CB 29.148 29.148 29.492 -0.344 RESID 45 (E): H 8.099 8.099 7.823 0.276 RESID 46 (K): N 118.360 118.360 118.173 0.187 RESID 46 (K): HA 4.009 4.009 4.130 -0.121 RESID 46 (K): C 178.775 178.775 179.012 -0.237 RESID 46 (K): CA 59.902 59.902 58.326 1.576 RESID 46 (K): CB 32.702 32.702 31.801 0.901 RESID 46 (K): H 7.854 7.854 7.457 0.397 RESID 47 (A): N 122.551 122.551 122.113 0.438 RESID 47 (A): HA 4.128 4.128 4.028 0.100 RESID 47 (A): C 180.095 180.095 179.021 1.074 RESID 47 (A): CA 55.403 55.403 54.855 0.548 RESID 47 (A): CB 17.705 17.705 18.418 -0.713 RESID 47 (A): H 8.135 8.135 7.854 0.281 RESID 48 (R): N 118.945 118.945 118.909 0.036 RESID 48 (R): HA 4.057 4.057 3.937 0.120 RESID 48 (R): C 179.960 179.960 178.287 1.673 RESID 48 (R): CA 59.287 59.287 59.444 -0.157 RESID 48 (R): CB 29.452 29.452 30.060 -0.608 RESID 48 (R): H 8.655 8.655 8.252 0.403 RESID 49 (K): N 119.557 119.557 118.593 0.964 RESID 49 (K): HA 4.057 4.057 4.121 -0.064 RESID 49 (K): C 178.288 178.288 178.801 -0.513 RESID 49 (K): CA 58.970 58.970 58.685 0.285 RESID 49 (K): CB 32.653 32.653 32.267 0.386 RESID 49 (K): H 8.058 8.058 7.508 0.550 RESID 50 (Q): N 115.215 115.215 115.379 -0.164 RESID 50 (Q): HA 4.377 4.377 4.291 0.086 RESID 50 (Q): C 176.439 176.439 176.436 0.003 RESID 50 (Q): CA 55.973 55.973 56.084 -0.111 RESID 50 (Q): CB 29.808 29.808 29.372 0.436 RESID 50 (Q): H 7.938 7.938 7.615 0.323 RESID 51 (G): N 109.413 109.413 107.302 2.111 RESID 51 (G): C 174.570 174.570 174.555 0.015 RESID 51 (G): CA 46.595 46.595 45.288 1.307 RESID 51 (G): H 8.070 8.070 7.857 0.213 RESID 52 (R): N 119.414 119.414 120.593 -1.179 RESID 52 (R): HA 4.902 4.902 4.687 0.215 RESID 52 (R): C 173.093 173.093 174.698 -1.605 RESID 52 (R): CA 52.977 52.977 53.166 -0.189 RESID 52 (R): CB 32.410 32.410 30.765 1.645 RESID 52 (R): H 7.950 7.950 7.677 0.273 RESID 53 (P): HA 5.074 5.074 4.540 0.534 RESID 53 (P): C 174.179 174.179 175.592 -1.413 RESID 53 (P): CA 61.977 61.977 62.807 -0.830 RESID 53 (P): CB 32.534 32.534 32.448 0.086 RESID 54 (I): N 115.161 115.161 121.171 -6.010 RESID 54 (I): HA 4.958 4.958 4.360 0.598 RESID 54 (I): C 172.097 172.097 173.928 -1.831 RESID 54 (I): CA 58.773 58.773 59.270 -0.497 RESID 54 (I): CB 41.735 41.735 41.208 0.527 RESID 54 (I): H 7.718 7.718 7.736 -0.018 RESID 55 (V): N 126.019 126.019 129.559 -3.540 RESID 55 (V): HA 4.880 4.880 4.410 0.470 RESID 55 (V): C 173.844 173.844 174.996 -1.152 RESID 55 (V): CA 60.293 60.293 60.853 -0.560 RESID 55 (V): CB 33.268 33.268 30.701 2.567 RESID 55 (V): H 8.352 8.352 8.027 0.325 RESID 56 (V): N 127.584 127.584 128.691 -1.107 RESID 56 (V): HA 4.441 4.441 4.307 0.134 RESID 56 (V): C 173.968 173.968 175.205 -1.237 RESID 56 (V): CA 60.543 60.543 61.207 -0.664 RESID 56 (V): CB 34.380 34.380 32.051 2.329 RESID 56 (V): H 9.291 9.291 8.746 0.545 RESID 57 (F): N 125.432 125.432 128.587 -3.155 RESID 57 (F): HA 4.930 4.930 4.754 0.176 RESID 57 (F): C 174.987 174.987 175.740 -0.753 RESID 57 (F): CA 58.208 58.208 57.983 0.225 RESID 57 (F): CB 39.886 39.886 38.091 1.795 RESID 57 (F): H 8.585 8.585 8.338 0.247 RESID 58 (V): N 123.763 123.763 124.173 -0.410 RESID 58 (V): HA 4.202 4.202 4.277 -0.075 RESID 58 (V): C 174.791 174.791 175.329 -0.538 RESID 58 (V): CA 60.881 60.881 61.137 -0.256 RESID 58 (V): CB 34.712 34.712 34.676 0.036 RESID 58 (V): H 9.008 9.008 8.550 0.458 RESID 59 (R): N 127.924 127.924 123.305 4.619 RESID 59 (R): HA 4.582 4.582 4.976 -0.394 RESID 59 (R): C 177.755 177.755 178.124 -0.369 RESID 59 (R): CA 56.538 56.538 55.599 0.939 RESID 59 (R): CB 30.513 30.513 32.781 -2.268 RESID 59 (R): H 8.820 8.820 8.694 0.126 RESID 60 (G): N 110.441 110.441 110.142 0.299 RESID 60 (G): C 174.818 174.818 174.900 -0.082 RESID 60 (G): CA 46.988 46.988 46.997 -0.009 RESID 60 (G): H 8.200 8.200 8.526 -0.326 RESID 61 (G): N 109.411 109.411 106.559 2.852 RESID 61 (G): C 174.550 174.550 174.661 -0.111 RESID 61 (G): CA 45.431 45.431 44.555 0.876 RESID 61 (G): H 7.995 7.995 8.459 -0.464 RESID 62 (D): N 122.920 122.920 120.881 2.039 RESID 62 (D): HA 5.021 5.021 4.833 0.188 RESID 62 (D): C 176.247 176.247 175.384 0.863 RESID 62 (D): CA 52.527 52.527 53.802 -1.275 RESID 62 (D): CB 39.815 39.815 41.570 -1.755 RESID 62 (D): H 8.090 8.090 7.697 0.393 RESID 63 (D): N 121.058 121.058 121.022 0.036 RESID 63 (D): HA 4.266 4.266 4.218 0.048 RESID 63 (D): C 178.418 178.418 177.746 0.672 RESID 63 (D): CA 57.341 57.341 58.029 -0.688 RESID 63 (D): CB 41.572 41.572 41.245 0.327 RESID 63 (D): H 8.023 8.023 8.310 -0.287 RESID 64 (E): N 119.564 119.564 118.551 1.013 RESID 64 (E): HA 4.051 4.051 3.995 0.056 RESID 64 (E): C 178.321 178.321 178.937 -0.616 RESID 64 (E): CA 59.382 59.382 59.921 -0.539 RESID 64 (E): CB 29.044 29.044 29.079 -0.035 RESID 64 (E): H 8.760 8.760 8.905 -0.145 RESID 65 (R): N 119.839 119.839 118.941 0.898 RESID 65 (R): HA 4.196 4.196 4.014 0.182 RESID 65 (R): C 178.305 178.305 178.619 -0.314 RESID 65 (R): CA 59.052 59.052 59.225 -0.173 RESID 65 (R): CB 30.637 30.637 29.891 0.746 RESID 65 (R): H 7.643 7.643 8.348 -0.705 RESID 66 (A): N 118.984 118.984 122.224 -3.240 RESID 66 (A): HA 3.866 3.866 4.071 -0.205 RESID 66 (A): C 178.638 178.638 179.263 -0.625 RESID 66 (A): CA 55.466 55.466 55.282 0.184 RESID 66 (A): CB 18.361 18.361 18.281 0.080 RESID 66 (A): H 7.782 7.782 8.225 -0.443 RESID 67 (K): N 117.711 117.711 116.907 0.804 RESID 67 (K): HA 4.019 4.019 4.079 -0.060 RESID 67 (K): C 178.363 178.363 178.881 -0.518 RESID 67 (K): CA 59.573 59.573 59.212 0.361 RESID 67 (K): CB 32.224 32.224 32.176 0.048 RESID 67 (K): H 8.010 8.010 7.844 0.166 RESID 68 (D): N 119.581 119.581 121.461 -1.880 RESID 68 (D): HA 4.414 4.414 4.575 -0.161 RESID 68 (D): C 179.235 179.235 178.622 0.613 RESID 68 (D): CA 57.494 57.494 57.192 0.302 RESID 68 (D): CB 41.387 41.387 40.936 0.451 RESID 68 (D): H 7.999 7.999 7.855 0.144 RESID 69 (I): N 119.307 119.307 120.407 -1.100 RESID 69 (I): HA 3.593 3.593 3.750 -0.157 RESID 69 (I): C 176.927 176.927 177.838 -0.911 RESID 69 (I): CA 65.226 65.226 64.833 0.393 RESID 69 (I): CB 37.863 37.863 37.660 0.203 RESID 69 (I): H 8.283 8.283 8.067 0.216 RESID 70 (A): N 121.395 121.395 122.734 -1.339 RESID 70 (A): HA 3.732 3.732 3.716 0.016 RESID 70 (A): C 178.770 178.770 178.973 -0.203 RESID 70 (A): CA 55.541 55.541 55.195 0.346 RESID 70 (A): CB 18.144 18.144 17.435 0.709 RESID 70 (A): H 8.200 8.200 8.120 0.080 RESID 71 (E): N 116.210 116.210 120.042 -3.832 RESID 71 (E): HA 4.146 4.146 4.205 -0.059 RESID 71 (E): C 179.215 179.215 178.844 0.371 RESID 71 (E): CA 59.433 59.433 59.206 0.227 RESID 71 (E): CB 29.584 29.584 29.859 -0.275 RESID 71 (E): H 8.402 8.402 7.814 0.588 RESID 72 (Y): N 121.372 121.372 120.715 0.657 RESID 72 (Y): HA 4.202 4.202 4.122 0.080 RESID 72 (Y): C 176.699 176.699 177.275 -0.576 RESID 72 (Y): CA 61.306 61.306 61.565 -0.259 RESID 72 (Y): CB 38.239 38.239 38.370 -0.131 RESID 72 (Y): H 8.031 8.031 8.230 -0.199 RESID 73 (A): N 119.994 119.994 119.670 0.324 RESID 73 (A): HA 3.611 3.611 3.760 -0.149 RESID 73 (A): C 178.786 178.786 179.431 -0.645 RESID 73 (A): CA 55.171 55.171 54.873 0.298 RESID 73 (A): CB 18.501 18.501 18.038 0.463 RESID 73 (A): H 8.588 8.588 8.205 0.383 RESID 74 (Q): N 116.775 116.775 118.344 -1.569 RESID 74 (Q): HA 4.307 4.307 4.296 0.011 RESID 74 (Q): C 180.672 180.672 178.250 2.422 RESID 74 (Q): CA 59.176 59.176 58.518 0.658 RESID 74 (Q): CB 29.197 29.197 28.950 0.247 RESID 74 (Q): H 8.382 8.382 8.143 0.239 RESID 75 (K): N 122.969 122.969 118.089 4.880 RESID 75 (K): HA 4.056 4.056 4.047 0.009 RESID 75 (K): C 178.547 178.547 178.166 0.381 RESID 75 (K): CA 59.227 59.227 58.126 1.101 RESID 75 (K): CB 31.763 31.763 32.150 -0.387 RESID 75 (K): H 8.248 8.248 7.687 0.561 RESID 76 (E): N 117.058 117.058 115.102 1.956 RESID 76 (E): HA 4.095 4.095 4.119 -0.024 RESID 76 (E): C 176.070 176.070 176.442 -0.372 RESID 76 (E): CA 55.858 55.858 55.999 -0.141 RESID 76 (E): CB 29.798 29.798 29.448 0.350 RESID 76 (E): H 7.522 7.522 7.506 0.016 RESID 77 (G): N 106.537 106.537 107.294 -0.757 RESID 77 (G): C 174.570 174.570 173.368 1.202 RESID 77 (G): CA 45.479 45.479 45.747 -0.268 RESID 77 (G): H 7.797 7.797 7.546 0.251 RESID 78 (L): N 121.257 121.257 118.580 2.677 RESID 78 (L): HA 4.406 4.406 4.899 -0.493 RESID 78 (L): C 176.139 176.139 176.594 -0.455 RESID 78 (L): CA 54.304 54.304 53.044 1.260 RESID 78 (L): CB 42.112 42.112 44.014 -1.902 RESID 78 (L): H 8.008 8.008 7.717 0.291 RESID 79 (R): N 121.135 121.135 122.825 -1.690 RESID 79 (R): HA 4.404 4.404 4.354 0.050 RESID 79 (R): C 174.598 174.598 175.368 -0.770 RESID 79 (R): CA 55.884 55.884 54.416 1.468 RESID 79 (R): CB 31.367 31.367 29.886 1.481 RESID 79 (R): H 8.062 8.062 8.308 -0.246 RESID 80 (V): N 123.517 123.517 126.793 -3.276 RESID 80 (V): HA 4.765 4.765 4.704 0.061 RESID 80 (V): C 175.373 175.373 175.376 -0.003 RESID 80 (V): CA 61.637 61.637 62.183 -0.546 RESID 80 (V): CB 34.003 34.003 32.478 1.525 RESID 80 (V): H 8.377 8.377 8.668 -0.291 RESID 81 (I): N 129.083 129.083 129.487 -0.404 RESID 81 (I): HA 4.883 4.883 4.801 0.082 RESID 81 (I): C 173.899 173.899 175.006 -1.107 RESID 81 (I): CA 59.726 59.726 59.430 0.296 RESID 81 (I): CB 41.082 41.082 39.839 1.243 RESID 81 (I): H 8.812 8.812 8.751 0.061 RESID 82 (V): N 126.531 126.531 128.709 -2.178 RESID 82 (V): HA 4.987 4.987 4.861 0.126 RESID 82 (V): C 174.164 174.164 175.172 -1.008 RESID 82 (V): CA 60.324 60.324 61.181 -0.857 RESID 82 (V): CB 34.417 34.417 32.863 1.554 RESID 82 (V): H 9.085 9.085 8.343 0.742 RESID 83 (I): N 127.143 127.143 129.254 -2.111 RESID 83 (I): HA 4.904 4.904 4.946 -0.042 RESID 83 (I): C 174.044 174.044 175.795 -1.751 RESID 83 (I): CA 60.016 60.016 60.176 -0.160 RESID 83 (I): CB 39.816 39.816 38.907 0.909 RESID 83 (I): H 9.391 9.391 8.346 1.045 RESID 84 (I): N 126.750 126.750 129.130 -2.380 RESID 84 (I): HA 4.446 4.446 4.777 -0.331 RESID 84 (I): C 174.788 174.788 175.922 -1.134 RESID 84 (I): CA 61.052 61.052 60.544 0.508 RESID 84 (I): CB 40.032 40.032 39.059 0.973 RESID 84 (I): H 8.714 8.714 8.759 -0.045 RESID 85 (V): N 127.160 127.160 129.937 -2.777 RESID 85 (V): HA 4.979 4.979 4.938 0.041 RESID 85 (V): C 176.539 176.539 174.960 1.579 RESID 85 (V): CA 60.062 60.062 60.775 -0.713 RESID 85 (V): CB 31.874 31.874 31.120 0.753 RESID 85 (V): H 8.464 8.464 9.017 -0.553 RESID 86 (S): N 121.723 121.723 121.783 -0.060 RESID 86 (S): HA 4.490 4.490 4.908 -0.418 RESID 86 (S): C 172.447 172.447 174.749 -2.302 RESID 86 (S): CA 58.131 58.131 57.210 0.921 RESID 86 (S): CB 64.121 64.121 66.682 -2.561 RESID 86 (S): H 8.725 8.725 8.690 0.035 RESID 87 (Q): N 121.657 121.657 123.170 -1.513 RESID 87 (Q): HA 4.569 4.569 4.015 0.554 RESID 87 (Q): C 175.732 175.732 175.642 0.090 RESID 87 (Q): CA 56.426 56.426 58.464 -2.038 RESID 87 (Q): CB 29.119 29.119 28.829 0.290 RESID 87 (Q): H 8.516 8.516 8.822 -0.306 RESID 88 (D): N 121.146 121.146 121.325 -0.179 RESID 88 (D): HA 4.700 4.700 4.570 0.130 RESID 88 (D): C 175.752 175.752 176.564 -0.812 RESID 88 (D): CA 53.079 53.079 54.583 -1.504 RESID 88 (D): CB 41.203 41.203 39.940 1.263 RESID 88 (D): H 8.459 8.459 8.144 0.315 RESID 89 (E): N 125.736 125.736 123.786 1.950 RESID 89 (E): HA 3.934 3.934 3.951 -0.017 RESID 89 (E): C 178.820 178.820 177.870 0.950 RESID 89 (E): CA 59.544 59.544 59.511 0.033 RESID 89 (E): CB 29.627 29.627 29.947 -0.320 RESID 89 (E): H 8.840 8.840 8.196 0.644 RESID 90 (E): N 119.813 119.813 120.263 -0.450 RESID 90 (E): HA 4.236 4.236 4.132 0.104 RESID 90 (E): C 178.385 178.385 178.406 -0.021 RESID 90 (E): CA 58.807 58.807 59.194 -0.387 RESID 90 (E): CB 29.177 29.177 29.102 0.075 RESID 90 (E): H 8.300 8.300 8.590 -0.290 RESID 91 (A): N 123.211 123.211 122.080 1.131 RESID 91 (A): HA 4.131 4.131 4.237 -0.106 RESID 91 (A): C 181.895 181.895 179.729 2.166 RESID 91 (A): CA 54.700 54.700 54.733 -0.033 RESID 91 (A): CB 17.881 17.881 18.047 -0.166 RESID 91 (A): H 7.670 7.670 8.139 -0.469 RESID 92 (L): N 118.903 118.903 119.215 -0.312 RESID 92 (L): HA 4.005 4.005 3.984 0.021 RESID 92 (L): C 177.951 177.951 179.021 -1.070 RESID 92 (L): CA 57.950 57.950 57.868 0.082 RESID 92 (L): CB 42.182 42.182 41.552 0.630 RESID 92 (L): H 8.190 8.190 7.907 0.283 RESID 93 (R): N 118.916 118.916 119.050 -0.134 RESID 93 (R): HA 4.098 4.098 4.121 -0.023 RESID 93 (R): C 178.775 178.775 178.365 0.410 RESID 93 (R): CA 59.342 59.342 58.752 0.590 RESID 93 (R): CB 30.145 30.145 29.615 0.530 RESID 93 (R): H 7.868 7.868 7.975 -0.107 RESID 94 (K): N 118.989 118.989 119.456 -0.467 RESID 94 (K): HA 4.057 4.057 4.124 -0.067 RESID 94 (K): C 179.270 179.270 179.006 0.264 RESID 94 (K): CA 59.235 59.235 59.764 -0.529 RESID 94 (K): CB 32.434 32.434 32.298 0.136 RESID 94 (K): H 8.236 8.236 7.960 0.276 RESID 95 (G): N 107.084 107.084 106.475 0.609 RESID 95 (G): C 175.285 175.285 176.115 -0.830 RESID 95 (G): CA 47.045 47.045 46.829 0.216 RESID 95 (G): H 8.296 8.296 7.820 0.476 RESID 96 (Y): N 121.591 121.591 123.730 -2.139 RESID 96 (Y): HA 4.046 4.046 4.139 -0.093 RESID 96 (Y): C 176.428 176.428 177.598 -1.170 RESID 96 (Y): CA 61.444 61.444 60.947 0.497 RESID 96 (Y): CB 38.590 38.590 38.512 0.078 RESID 96 (Y): H 8.372 8.372 7.961 0.411 RESID 97 (E): N 117.883 117.883 117.549 0.334 RESID 97 (E): HA 3.831 3.831 3.725 0.106 RESID 97 (E): C 178.775 178.775 178.822 -0.047 RESID 97 (E): CA 59.249 59.249 59.050 0.199 RESID 97 (E): CB 29.542 29.542 29.408 0.134 RESID 97 (E): H 8.205 8.205 7.925 0.280 RESID 98 (D): N 117.644 117.644 120.350 -2.706 RESID 98 (D): HA 4.345 4.345 4.382 -0.037 RESID 98 (D): C 177.978 177.978 178.718 -0.740 RESID 98 (D): CA 57.113 57.113 57.243 -0.131 RESID 98 (D): CB 41.991 41.991 40.955 1.036 RESID 98 (D): H 8.139 8.139 8.186 -0.047 RESID 99 (K): N 116.691 116.691 118.815 -2.124 RESID 99 (K): HA 4.024 4.024 4.262 -0.238 RESID 99 (K): C 178.061 178.061 178.552 -0.491 RESID 99 (K): CA 58.006 58.006 58.398 -0.392 RESID 99 (K): CB 32.376 32.376 32.559 -0.183 RESID 99 (K): H 7.886 7.886 7.644 0.242 RESID 100 (K): N 120.645 120.645 120.487 0.158 RESID 100 (K): HA 4.074 4.074 4.203 -0.129 RESID 100 (K): C 180.486 180.486 178.181 2.305 RESID 100 (K): CA 58.183 58.183 58.909 -0.726 RESID 100 (K): CB 31.366 31.366 32.265 -0.899 RESID 100 (K): H 8.395 8.395 7.760 0.635 RESID 101 (K): N 119.297 119.297 116.943 2.354 RESID 101 (K): HA 4.082 4.082 4.037 0.045 RESID 101 (K): C 177.669 177.669 178.052 -0.383 RESID 101 (K): CA 58.466 58.466 58.395 0.071 RESID 101 (K): CB 32.245 32.245 32.003 0.242 RESID 101 (K): H 7.713 7.713 7.812 -0.099 RESID 102 (K): N 116.847 116.847 117.385 -0.538 RESID 102 (K): HA 4.093 4.093 4.092 0.001 RESID 102 (K): C 176.357 176.357 176.123 0.234 RESID 102 (K): CA 55.789 55.789 56.083 -0.294 RESID 102 (K): CB 32.003 32.003 32.154 -0.152 RESID 102 (K): H 7.124 7.124 7.206 -0.082 RESID 103 (G): N 105.781 105.781 106.267 -0.486 RESID 103 (G): C 174.378 174.378 174.186 0.192 RESID 103 (G): CA 45.054 45.054 44.816 0.238 RESID 103 (G): H 7.771 7.771 7.295 0.476 RESID 104 (Y): N 119.257 119.257 119.072 0.185 RESID 104 (Y): HA 4.938 4.938 5.013 -0.075 RESID 104 (Y): C 175.223 175.223 175.186 0.037 RESID 104 (Y): CA 54.451 54.451 55.005 -0.554 RESID 104 (Y): CB 37.745 37.745 39.181 -1.436 RESID 104 (Y): H 6.914 6.914 7.481 -0.567 RESID 105 (D): N 122.574 122.574 125.106 -2.532 RESID 105 (D): HA 4.781 4.781 4.557 0.224 RESID 105 (D): C 174.818 174.818 175.307 -0.489 RESID 105 (D): CA 54.215 54.215 55.119 -0.904 RESID 105 (D): CB 41.801 41.801 40.587 1.214 RESID 105 (D): H 8.223 8.223 8.541 -0.318 RESID 106 (V): N 121.990 121.990 123.231 -1.241 RESID 106 (V): HA 5.257 5.257 4.835 0.422 RESID 106 (V): C 173.835 173.835 175.495 -1.660 RESID 106 (V): CA 60.042 60.042 61.200 -1.158 RESID 106 (V): CB 34.379 34.379 33.372 1.007 RESID 106 (V): H 7.876 7.876 7.857 0.019 RESID 107 (Y): N 125.444 125.444 126.182 -0.738 RESID 107 (Y): HA 5.007 5.007 4.931 0.076 RESID 107 (Y): C 174.765 174.765 174.819 -0.054 RESID 107 (Y): CA 56.065 56.065 56.482 -0.417 RESID 107 (Y): CB 41.889 41.889 42.121 -0.232 RESID 107 (Y): H 9.400 9.400 9.272 0.128 RESID 108 (T): N 111.100 111.100 115.227 -4.127 RESID 108 (T): HA 5.212 5.212 5.148 0.064 RESID 108 (T): C 174.350 174.350 174.006 0.344 RESID 108 (T): CA 59.514 59.514 60.331 -0.817 RESID 108 (T): CB 70.911 70.911 70.303 0.608 RESID 108 (T): H 8.801 8.801 8.379 0.422 RESID 109 (S): N 114.650 114.650 119.516 -4.866 RESID 109 (S): HA 4.901 4.901 4.871 0.030 RESID 109 (S): C 172.399 172.399 174.339 -1.940 RESID 109 (S): CA 57.974 57.974 57.130 0.844 RESID 109 (S): CB 67.764 67.764 66.972 0.792 RESID 109 (S): H 8.565 8.565 8.810 -0.245 RESID 110 (R): N 119.807 119.807 122.806 -2.999 RESID 110 (R): HA 5.009 5.009 4.796 0.213 RESID 110 (R): C 175.995 175.995 176.404 -0.409 RESID 110 (R): CA 56.009 56.009 57.456 -1.448 RESID 110 (R): CB 31.817 31.817 31.124 0.693 RESID 110 (R): H 8.948 8.948 8.397 0.551 RESID 111 (N): N 110.690 110.690 113.224 -2.534 RESID 111 (N): HA 4.633 4.633 4.851 -0.218 RESID 111 (N): C 174.460 174.460 174.536 -0.076 RESID 111 (N): CA 51.370 51.370 52.251 -0.881 RESID 111 (N): CB 40.117 40.117 39.753 0.364 RESID 111 (N): H 7.426 7.426 7.889 -0.463 RESID 112 (E): N 119.451 119.451 120.244 -0.793 RESID 112 (E): HA 3.808 3.808 3.944 -0.136 RESID 112 (E): C 176.445 176.445 177.675 -1.230 RESID 112 (E): CA 60.193 60.193 60.248 -0.055 RESID 112 (E): CB 30.606 30.606 29.418 1.188 RESID 112 (E): H 9.529 9.529 8.953 0.576 RESID 113 (D): N 120.739 120.739 117.643 3.096 RESID 113 (D): HA 4.369 4.369 4.349 0.020 RESID 113 (D): C 179.043 179.043 178.843 0.200 RESID 113 (D): CA 58.105 58.105 57.701 0.404 RESID 113 (D): CB 40.947 40.947 40.147 0.800 RESID 113 (D): H 8.256 8.256 8.636 -0.380 RESID 114 (E): N 119.817 119.817 119.779 0.038 RESID 114 (E): HA 4.050 4.050 4.014 0.036 RESID 114 (E): C 178.770 178.770 178.682 0.088 RESID 114 (E): CA 59.240 59.240 59.388 -0.148 RESID 114 (E): CB 30.656 30.656 29.126 1.530 RESID 114 (E): H 8.577 8.577 7.776 0.801 RESID 115 (A): N 121.470 121.470 121.972 -0.502 RESID 115 (A): HA 4.055 4.055 4.070 -0.015 RESID 115 (A): C 178.962 178.962 179.458 -0.496 RESID 115 (A): CA 55.213 55.213 54.947 0.266 RESID 115 (A): CB 19.857 19.857 18.295 1.562 RESID 115 (A): H 8.358 8.358 7.860 0.498 RESID 116 (K): N 117.285 117.285 117.896 -0.611 RESID 116 (K): HA 3.658 3.658 4.022 -0.364 RESID 116 (K): C 178.583 178.583 178.773 -0.190 RESID 116 (K): CA 60.917 60.917 59.674 1.243 RESID 116 (K): CB 32.811 32.811 32.311 0.500 RESID 116 (K): H 8.350 8.350 8.436 -0.086 RESID 117 (K): N 118.433 118.433 119.554 -1.121 RESID 117 (K): HA 3.986 3.986 4.025 -0.039 RESID 117 (K): C 179.380 179.380 178.941 0.439 RESID 117 (K): CA 59.605 59.605 59.463 0.142 RESID 117 (K): CB 32.382 32.382 32.438 -0.056 RESID 117 (K): H 7.345 7.345 7.517 -0.172 RESID 118 (K): N 118.166 118.166 119.063 -0.897 RESID 118 (K): HA 3.939 3.939 3.862 0.077 RESID 118 (K): C 178.088 178.088 179.012 -0.924 RESID 118 (K): CA 57.556 57.556 58.697 -1.141 RESID 118 (K): CB 31.140 31.140 32.044 -0.904 RESID 118 (K): H 8.130 8.130 7.764 0.366 RESID 119 (L): N 120.654 120.654 120.749 -0.095 RESID 119 (L): HA 3.784 3.784 3.941 -0.157 RESID 119 (L): C 177.567 177.567 177.945 -0.378 RESID 119 (L): CA 57.914 57.914 57.789 0.125 RESID 119 (L): CB 42.174 42.174 41.794 0.380 RESID 119 (L): H 8.592 8.592 8.084 0.508 RESID 120 (K): N 118.314 118.314 118.539 -0.225 RESID 120 (K): HA 3.545 3.545 3.534 0.011 RESID 120 (K): C 178.624 178.624 178.937 -0.313 RESID 120 (K): CA 60.290 60.290 59.736 0.554 RESID 120 (K): CB 31.764 31.764 32.065 -0.301 RESID 120 (K): H 7.753 7.753 7.389 0.364 RESID 121 (E): N 118.446 118.446 119.463 -1.017 RESID 121 (E): HA 4.006 4.006 4.233 -0.227 RESID 121 (E): C 178.744 178.744 178.676 0.068 RESID 121 (E): CA 59.539 59.539 59.280 0.259 RESID 121 (E): CB 29.363 29.363 29.479 -0.116 RESID 121 (E): H 7.777 7.777 7.958 -0.181 RESID 122 (A): N 121.333 121.333 121.720 -0.387 RESID 122 (A): HA 3.956 3.956 4.126 -0.170 RESID 122 (A): C 179.973 179.973 179.411 0.562 RESID 122 (A): CA 54.960 54.960 54.554 0.406 RESID 122 (A): CB 18.428 18.428 18.521 -0.093 RESID 122 (A): H 8.229 8.229 7.439 0.790 RESID 123 (L): N 118.790 118.790 118.288 0.502 RESID 123 (L): HA 3.780 3.780 3.986 -0.206 RESID 123 (L): C 179.703 179.703 179.469 0.234 RESID 123 (L): CA 57.889 57.889 57.149 0.740 RESID 123 (L): CB 40.852 40.852 41.584 -0.732 RESID 123 (L): H 8.177 8.177 7.675 0.502 RESID 124 (E): N 120.881 120.881 119.727 1.154 RESID 124 (E): HA 4.144 4.144 4.424 -0.280 RESID 124 (E): C 179.732 179.732 179.352 0.380 RESID 124 (E): CA 59.439 59.439 59.286 0.153 RESID 124 (E): CB 29.520 29.520 29.845 -0.325 RESID 124 (E): H 8.393 8.393 8.063 0.329 RESID 125 (K): N 119.526 119.526 119.505 0.021 RESID 125 (K): HA 4.259 4.259 4.157 0.102 RESID 125 (K): C 177.862 177.862 178.045 -0.183 RESID 125 (K): CA 57.945 57.945 58.660 -0.715 RESID 125 (K): CB 32.357 32.357 31.901 0.456 RESID 125 (K): H 8.290 8.290 7.969 0.321 RESID 126 (S): N 114.103 114.103 113.116 0.987 RESID 126 (S): HA 4.385 4.385 4.408 -0.023 RESID 126 (S): C 174.460 174.460 175.370 -0.910 RESID 126 (S): CA 59.611 59.611 58.928 0.683 RESID 126 (S): CB 63.479 63.479 64.017 -0.538 RESID 126 (S): H 7.702 7.702 7.838 -0.136 RESID 127 (G): N 108.584 108.584 108.501 0.083 RESID 127 (G): C 174.103 174.103 174.366 -0.263 RESID 127 (G): CA 45.437 45.437 44.827 0.610 RESID 127 (G): H 7.933 7.933 7.668 0.266 RESID 128 (S): N 115.990 115.990 121.342 -5.352 RESID 128 (S): HA 4.590 4.590 4.320 0.270 RESID 128 (S): C 174.412 174.412 173.564 0.848 RESID 128 (S): CA 57.986 57.986 59.535 -1.549 RESID 128 (S): CB 63.336 63.336 62.756 0.580 RESID 128 (S): H 8.091 8.091 8.009 0.082 RESID 129 (L): N 125.492 125.492 127.227 -1.735 RESID 129 (L): HA 4.441 4.441 4.308 0.133 RESID 129 (L): C 177.084 177.084 175.872 1.212 RESID 129 (L): CA 54.876 54.876 52.916 1.960 RESID 129 (L): CB 42.309 42.309 43.826 -1.517 RESID 129 (L): H 8.262 8.262 7.899 0.363 RESID 130 (E): N 121.006 121.006 117.872 3.134 RESID 130 (E): HA 3.975 3.975 4.108 -0.133 RESID 130 (E): C 176.435 176.435 177.911 -1.476 RESID 130 (E): CA 56.812 56.812 56.286 0.526 RESID 130 (E): CB 30.279 30.279 29.429 0.850 RESID 130 (E): H 8.398 8.398 7.635 0.763 RESID 131 (H): HA 4.591 4.591 4.089 0.502 RESID 131 (H): C 174.179 174.179 175.547 -1.368 RESID 131 (H): CA 56.149 56.149 58.949 -2.800 RESID 131 (H): CB 30.831 30.831 29.724 1.107 RESID 132 (H): N 125.794 125.794 115.882 9.912 RESID 132 (H): HA 4.416 4.416 4.547 -0.131 RESID 132 (H): C 179.523 179.523 175.132 4.391 RESID 132 (H): CA 57.516 57.516 55.325 2.191 RESID 132 (H): CB 31.008 31.008 29.487 1.521 RESID 132 (H): H 7.935 7.935 8.042 -0.107 N HA C CA CB H RESID 3 (V): 4.685 0.221 -1.336 -1.183 -0.397 -0.230 RESID 4 (V): -0.508 0.009 -1.569 -0.948 -0.293 -0.076 RESID 5 (I): -1.626 0.360 -0.705 -1.127 0.394 0.054 RESID 6 (L): -0.885 0.051 -1.526 -0.154 2.245 0.522 RESID 7 (V): -3.000 0.262 -1.199 -0.097 0.974 0.087 RESID 8 (L): -0.806 0.484 -0.977 -0.228 1.081 0.596 RESID 9 (T): -2.405 -0.076 -1.268 0.160 -0.159 -0.778 RESID 10 (G): -2.402 ----- -0.471 0.712 ----- -0.905 RESID 11 (D): 1.343 0.182 0.722 -0.460 0.387 0.412 RESID 12 (E): ----- 0.065 0.508 -0.642 -0.657 ----- RESID 13 (R): 3.104 0.049 0.769 1.790 -0.230 0.880 RESID 14 (I): -0.216 -0.001 0.423 0.064 -0.088 -0.287 RESID 15 (A): 0.090 0.188 0.014 1.041 0.289 0.106 RESID 16 (E): -0.854 0.299 -0.240 -1.024 -0.320 0.202 RESID 17 (E): 0.678 -0.051 0.718 0.797 -0.081 0.074 RESID 18 (L): -0.427 -0.008 -0.583 0.146 -0.754 0.397 RESID 19 (R): 1.865 -0.414 0.175 1.041 -0.701 0.608 RESID 20 (K): 0.608 -0.080 -0.037 0.377 0.279 0.220 RESID 21 (E): 0.756 -0.189 0.183 0.448 -0.126 0.244 RESID 22 (V): -0.397 -0.169 -1.451 0.683 -0.016 0.147 RESID 23 (Q): 0.509 -0.201 0.076 0.856 0.362 -0.170 RESID 24 (K): -0.282 -0.335 -0.892 1.522 0.336 -0.108 RESID 25 (H): 0.513 -0.344 1.621 -0.197 0.065 0.072 RESID 26 (D): -1.864 -0.527 -0.681 -0.392 -0.665 -0.087 RESID 27 (P): ----- 0.010 0.177 -0.195 0.051 ----- RESID 28 (N): -0.288 -0.010 -0.005 -0.317 -0.024 0.564 RESID 29 (V): -0.513 -0.077 0.004 0.187 0.580 -0.007 RESID 30 (K): 2.328 -0.011 -0.837 -0.571 -1.477 0.552 RESID 31 (T): -1.507 0.528 0.191 -2.022 1.304 0.046 RESID 32 (V): -3.534 0.363 -1.285 -0.731 1.307 0.558 RESID 33 (P): ----- -0.041 -0.726 0.527 0.269 ----- RESID 34 (T): 2.716 0.099 0.721 -1.520 -0.674 0.460 RESID 35 (K): ----- -0.004 -0.502 0.820 0.688 ----- RESID 36 (D): 0.357 0.142 0.579 -0.524 -0.034 -0.072 RESID 37 (K): ----- 0.127 0.082 0.023 0.603 ----- RESID 38 (E): 2.158 0.165 -0.653 -0.347 0.161 0.113 RESID 39 (K): -0.940 0.326 -1.309 -1.731 0.190 0.706 RESID 40 (V): -2.179 -0.097 -0.474 0.564 0.333 -0.479 RESID 41 (K): -0.472 -0.151 -0.075 1.127 -0.391 -0.183 RESID 42 (E): 1.238 0.032 0.534 -0.052 0.558 0.174 RESID 43 (E): -0.851 0.201 0.737 -0.358 -0.663 0.254 RESID 44 (I): 2.643 -0.024 -0.991 0.720 -0.365 0.351 RESID 45 (E): -0.333 0.217 -0.015 -0.291 -0.344 0.276 RESID 46 (K): 0.187 -0.121 -0.237 1.576 0.901 0.397 RESID 47 (A): 0.438 0.100 1.074 0.548 -0.713 0.281 RESID 48 (R): 0.036 0.120 1.673 -0.157 -0.608 0.403 RESID 49 (K): 0.964 -0.064 -0.513 0.285 0.386 0.550 RESID 50 (Q): -0.164 0.086 0.003 -0.111 0.436 0.323 RESID 51 (G): 2.111 ----- 0.015 1.307 ----- 0.213 RESID 52 (R): -1.179 0.215 -1.605 -0.189 1.645 0.273 RESID 53 (P): ----- 0.534 -1.413 -0.830 0.086 ----- RESID 54 (I): -6.010 0.598 -1.831 -0.497 0.527 -0.018 RESID 55 (V): -3.540 0.470 -1.152 -0.560 2.567 0.325 RESID 56 (V): -1.107 0.134 -1.237 -0.664 2.329 0.545 RESID 57 (F): -3.155 0.176 -0.753 0.225 1.795 0.247 RESID 58 (V): -0.410 -0.075 -0.538 -0.256 0.036 0.458 RESID 59 (R): 4.619 -0.394 -0.369 0.939 -2.268 0.126 RESID 60 (G): 0.299 ----- -0.082 -0.009 ----- -0.326 RESID 61 (G): 2.852 ----- -0.111 0.876 ----- -0.464 RESID 62 (D): 2.039 0.188 0.863 -1.275 -1.755 0.393 RESID 63 (D): 0.036 0.048 0.672 -0.688 0.327 -0.287 RESID 64 (E): 1.013 0.056 -0.616 -0.539 -0.035 -0.145 RESID 65 (R): 0.898 0.182 -0.314 -0.173 0.746 -0.705 RESID 66 (A): -3.240 -0.205 -0.625 0.184 0.080 -0.443 RESID 67 (K): 0.804 -0.060 -0.518 0.361 0.048 0.166 RESID 68 (D): -1.880 -0.161 0.613 0.302 0.451 0.144 RESID 69 (I): -1.100 -0.157 -0.911 0.393 0.203 0.216 RESID 70 (A): -1.339 0.016 -0.203 0.346 0.709 0.080 RESID 71 (E): -3.832 -0.059 0.371 0.227 -0.275 0.588 RESID 72 (Y): 0.657 0.080 -0.576 -0.259 -0.131 -0.199 RESID 73 (A): 0.324 -0.149 -0.645 0.298 0.463 0.383 RESID 74 (Q): -1.569 0.011 2.422 0.658 0.247 0.239 RESID 75 (K): 4.880 0.009 0.381 1.101 -0.387 0.561 RESID 76 (E): 1.956 -0.024 -0.372 -0.141 0.350 0.016 RESID 77 (G): -0.757 ----- 1.202 -0.268 ----- 0.251 RESID 78 (L): 2.677 -0.493 -0.455 1.260 -1.902 0.291 RESID 79 (R): -1.690 0.050 -0.770 1.468 1.481 -0.246 RESID 80 (V): -3.276 0.061 -0.003 -0.546 1.525 -0.291 RESID 81 (I): -0.404 0.082 -1.107 0.296 1.243 0.061 RESID 82 (V): -2.178 0.126 -1.008 -0.857 1.554 0.742 RESID 83 (I): -2.111 -0.042 -1.751 -0.160 0.909 1.045 RESID 84 (I): -2.380 -0.331 -1.134 0.508 0.973 -0.045 RESID 85 (V): -2.777 0.041 1.579 -0.713 0.753 -0.553 RESID 86 (S): -0.060 -0.418 -2.302 0.921 -2.561 0.035 RESID 87 (Q): -1.513 0.554 0.090 -2.038 0.290 -0.306 RESID 88 (D): -0.179 0.130 -0.812 -1.504 1.263 0.315 RESID 89 (E): 1.950 -0.017 0.950 0.033 -0.320 0.644 RESID 90 (E): -0.450 0.104 -0.021 -0.387 0.075 -0.290 RESID 91 (A): 1.131 -0.106 2.166 -0.033 -0.166 -0.469 RESID 92 (L): -0.312 0.021 -1.070 0.082 0.630 0.283 RESID 93 (R): -0.134 -0.023 0.410 0.590 0.530 -0.107 RESID 94 (K): -0.467 -0.067 0.264 -0.529 0.136 0.276 RESID 95 (G): 0.609 ----- -0.830 0.216 ----- 0.476 RESID 96 (Y): -2.139 -0.093 -1.170 0.497 0.078 0.411 RESID 97 (E): 0.334 0.106 -0.047 0.199 0.134 0.280 RESID 98 (D): -2.706 -0.037 -0.740 -0.131 1.036 -0.047 RESID 99 (K): -2.124 -0.238 -0.491 -0.392 -0.183 0.242 RESID 100 (K): 0.158 -0.129 2.305 -0.726 -0.899 0.635 RESID 101 (K): 2.354 0.045 -0.383 0.071 0.242 -0.099 RESID 102 (K): -0.538 0.001 0.234 -0.294 -0.152 -0.082 RESID 103 (G): -0.486 ----- 0.192 0.238 ----- 0.476 RESID 104 (Y): 0.185 -0.075 0.037 -0.554 -1.436 -0.567 RESID 105 (D): -2.532 0.224 -0.489 -0.904 1.214 -0.318 RESID 106 (V): -1.241 0.422 -1.660 -1.158 1.007 0.019 RESID 107 (Y): -0.738 0.076 -0.054 -0.417 -0.232 0.128 RESID 108 (T): -4.127 0.064 0.344 -0.817 0.608 0.422 RESID 109 (S): -4.866 0.030 -1.940 0.844 0.792 -0.245 RESID 110 (R): -2.999 0.213 -0.409 -1.448 0.693 0.551 RESID 111 (N): -2.534 -0.218 -0.076 -0.881 0.364 -0.463 RESID 112 (E): -0.793 -0.136 -1.230 -0.055 1.188 0.576 RESID 113 (D): 3.096 0.020 0.200 0.404 0.800 -0.380 RESID 114 (E): 0.038 0.036 0.088 -0.148 1.530 0.801 RESID 115 (A): -0.502 -0.015 -0.496 0.266 1.562 0.498 RESID 116 (K): -0.611 -0.364 -0.190 1.243 0.500 -0.086 RESID 117 (K): -1.121 -0.039 0.439 0.142 -0.056 -0.172 RESID 118 (K): -0.897 0.077 -0.924 -1.141 -0.904 0.366 RESID 119 (L): -0.095 -0.157 -0.378 0.125 0.380 0.508 RESID 120 (K): -0.225 0.011 -0.313 0.554 -0.301 0.364 RESID 121 (E): -1.017 -0.227 0.068 0.259 -0.116 -0.181 RESID 122 (A): -0.387 -0.170 0.562 0.406 -0.093 0.790 RESID 123 (L): 0.502 -0.206 0.234 0.740 -0.732 0.502 RESID 124 (E): 1.154 -0.280 0.380 0.153 -0.325 0.329 RESID 125 (K): 0.021 0.102 -0.183 -0.715 0.456 0.321 RESID 126 (S): 0.987 -0.023 -0.910 0.683 -0.538 -0.136 RESID 127 (G): 0.083 ----- -0.263 0.610 ----- 0.266 RESID 128 (S): -5.352 0.270 0.848 -1.549 0.580 0.082 RESID 129 (L): -1.735 0.133 1.212 1.960 -1.517 0.363 RESID 130 (E): 3.134 -0.133 -1.476 0.526 0.850 0.763 RESID 131 (H): ----- 0.502 -1.368 -2.800 1.107 ----- RESID 132 (H): 9.912 -0.131 4.391 2.191 1.521 -0.107 DATA CS_STAT_INFO N RMS: 2.170 ppm Count: 124 Average Difference: 0.264 +/- 2.163 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 140 Average Difference: -0.035 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 131 Average Difference: 0.190 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 0.828 ppm Count: 131 Average Difference: 0.018 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 122 Average Difference: -0.227 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 124 Average Difference: -0.158 +/- 0.378 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 107.933 1.409 RESID 2 (G): C 172.736 172.736 172.434 0.302 RESID 2 (G): CA 45.656 45.656 44.805 0.851 RESID 2 (G): H 8.632 8.632 8.484 0.148 RESID 3 (V): N 123.457 123.457 123.556 -0.099 RESID 3 (V): HA 4.981 4.981 4.491 0.490 RESID 3 (V): C 173.780 173.780 174.503 -0.723 RESID 3 (V): CA 60.350 60.350 61.848 -1.498 RESID 3 (V): CB 36.113 36.113 35.948 0.165 RESID 3 (V): H 7.516 7.516 7.671 -0.155 RESID 4 (V): N 125.375 125.375 127.111 -1.736 RESID 4 (V): HA 4.531 4.531 4.649 -0.118 RESID 4 (V): C 173.185 173.185 175.016 -1.831 RESID 4 (V): CA 60.501 60.501 60.600 -0.099 RESID 4 (V): CB 33.795 33.795 32.328 1.467 RESID 4 (V): H 8.810 8.810 8.701 0.109 RESID 5 (I): N 127.180 127.180 129.323 -2.143 RESID 5 (I): HA 4.869 4.869 4.652 0.217 RESID 5 (I): C 174.303 174.303 175.015 -0.712 RESID 5 (I): CA 59.410 59.410 59.960 -0.550 RESID 5 (I): CB 38.643 38.643 38.132 0.511 RESID 5 (I): H 8.800 8.800 8.952 -0.152 RESID 6 (L): N 129.025 129.025 129.490 -0.465 RESID 6 (L): HA 5.013 5.013 4.880 0.133 RESID 6 (L): C 174.847 174.847 176.114 -1.267 RESID 6 (L): CA 53.468 53.468 53.831 -0.363 RESID 6 (L): CB 44.293 44.293 42.239 2.054 RESID 6 (L): H 9.424 9.424 8.831 0.593 RESID 7 (V): N 123.364 123.364 126.012 -2.648 RESID 7 (V): HA 4.657 4.657 4.604 0.053 RESID 7 (V): C 174.210 174.210 175.449 -1.239 RESID 7 (V): CA 60.827 60.827 60.572 0.255 RESID 7 (V): CB 32.253 32.253 31.781 0.472 RESID 7 (V): H 8.653 8.653 8.626 0.027 RESID 8 (L): N 130.560 130.560 131.522 -0.962 RESID 8 (L): HA 5.296 5.296 4.819 0.477 RESID 8 (L): C 175.744 175.744 176.905 -1.161 RESID 8 (L): CA 53.886 53.886 54.399 -0.513 RESID 8 (L): CB 42.496 42.496 41.211 1.285 RESID 8 (L): H 9.069 9.069 8.763 0.306 RESID 9 (T): N 112.810 112.810 114.974 -2.164 RESID 9 (T): HA 4.959 4.959 5.016 -0.057 RESID 9 (T): C 174.213 174.213 175.702 -1.489 RESID 9 (T): CA 59.948 59.948 59.950 -0.002 RESID 9 (T): CB 70.756 70.756 71.103 -0.347 RESID 9 (T): H 8.028 8.028 8.795 -0.767 RESID 10 (G): N 107.740 107.740 110.098 -2.358 RESID 10 (G): C 173.064 173.064 173.570 -0.506 RESID 10 (G): CA 45.430 45.430 45.291 0.139 RESID 10 (G): H 7.827 7.827 8.556 -0.729 RESID 11 (D): N 119.119 119.119 118.177 0.942 RESID 11 (D): HA 4.853 4.853 4.750 0.103 RESID 11 (D): C 176.118 176.118 175.858 0.260 RESID 11 (D): CA 52.972 52.972 53.010 -0.038 RESID 11 (D): CB 43.241 43.241 43.467 -0.226 RESID 11 (D): H 7.642 7.642 7.519 0.123 RESID 12 (E): HA 4.100 4.100 3.982 0.118 RESID 12 (E): C 178.508 178.508 177.759 0.749 RESID 12 (E): CA 58.464 58.464 59.203 -0.738 RESID 12 (E): CB 29.333 29.333 30.004 -0.671 RESID 13 (R): N 121.589 121.589 119.204 2.385 RESID 13 (R): HA 4.137 4.137 4.077 0.060 RESID 13 (R): C 179.625 179.625 178.547 1.078 RESID 13 (R): CA 59.418 59.418 58.792 0.626 RESID 13 (R): CB 29.355 29.355 29.921 -0.566 RESID 13 (R): H 8.593 8.593 8.418 0.175 RESID 14 (I): N 119.911 119.911 119.924 -0.013 RESID 14 (I): HA 3.650 3.650 3.651 -0.001 RESID 14 (I): C 177.727 177.727 177.248 0.479 RESID 14 (I): CA 65.158 65.158 64.788 0.370 RESID 14 (I): CB 37.339 37.339 37.684 -0.345 RESID 14 (I): H 7.823 7.823 7.930 -0.107 RESID 15 (A): N 121.015 121.015 120.898 0.117 RESID 15 (A): HA 3.719 3.719 3.806 -0.087 RESID 15 (A): C 178.994 178.994 179.150 -0.156 RESID 15 (A): CA 55.890 55.890 54.998 0.892 RESID 15 (A): CB 17.851 17.851 17.688 0.163 RESID 15 (A): H 7.610 7.610 7.525 0.085 RESID 16 (E): N 117.655 117.655 118.795 -1.140 RESID 16 (E): HA 4.134 4.134 3.794 0.340 RESID 16 (E): C 178.517 178.517 178.547 -0.030 RESID 16 (E): CA 58.279 58.279 59.240 -0.961 RESID 16 (E): CB 29.222 29.222 29.508 -0.286 RESID 16 (E): H 7.808 7.808 7.582 0.226 RESID 17 (E): N 119.648 119.648 119.490 0.158 RESID 17 (E): HA 4.054 4.054 4.030 0.024 RESID 17 (E): C 180.213 180.213 179.382 0.831 RESID 17 (E): CA 59.234 59.234 58.981 0.253 RESID 17 (E): CB 29.152 29.152 29.425 -0.273 RESID 17 (E): H 8.002 8.002 7.982 0.020 RESID 18 (L): N 119.118 119.118 119.024 0.094 RESID 18 (L): HA 4.100 4.100 4.027 0.073 RESID 18 (L): C 178.233 178.233 178.842 -0.609 RESID 18 (L): CA 57.806 57.806 57.940 -0.134 RESID 18 (L): CB 40.871 40.871 41.712 -0.841 RESID 18 (L): H 8.554 8.554 8.337 0.217 RESID 19 (R): N 122.158 122.158 119.882 2.276 RESID 19 (R): HA 3.815 3.815 4.161 -0.346 RESID 19 (R): C 178.686 178.686 178.490 0.196 RESID 19 (R): CA 60.916 60.916 59.869 1.047 RESID 19 (R): CB 29.339 29.339 30.165 -0.826 RESID 19 (R): H 8.274 8.274 7.444 0.830 RESID 20 (K): N 118.130 118.130 117.248 0.882 RESID 20 (K): HA 3.935 3.935 4.069 -0.134 RESID 20 (K): C 179.078 179.078 179.013 0.065 RESID 20 (K): CA 59.753 59.753 59.367 0.386 RESID 20 (K): CB 32.440 32.440 31.749 0.691 RESID 20 (K): H 7.977 7.977 7.877 0.100 RESID 21 (E): N 120.451 120.451 119.874 0.577 RESID 21 (E): HA 4.055 4.055 4.157 -0.102 RESID 21 (E): C 178.995 178.995 179.206 -0.211 RESID 21 (E): CA 59.103 59.103 59.021 0.082 RESID 21 (E): CB 29.163 29.163 29.220 -0.057 RESID 21 (E): H 7.813 7.813 7.719 0.094 RESID 22 (V): N 119.654 119.654 120.515 -0.861 RESID 22 (V): HA 3.440 3.440 3.671 -0.231 RESID 22 (V): C 176.428 176.428 178.064 -1.636 RESID 22 (V): CA 67.121 67.121 67.034 0.087 RESID 22 (V): CB 31.452 31.452 31.455 -0.003 RESID 22 (V): H 8.146 8.146 7.885 0.261 RESID 23 (Q): N 116.884 116.884 118.215 -1.331 RESID 23 (Q): HA 3.952 3.952 4.318 -0.366 RESID 23 (Q): C 177.429 177.429 178.754 -1.325 RESID 23 (Q): CA 58.767 58.767 57.999 0.767 RESID 23 (Q): CB 28.551 28.551 28.074 0.477 RESID 23 (Q): H 7.588 7.588 7.982 -0.394 RESID 24 (K): N 116.529 116.529 118.381 -1.852 RESID 24 (K): HA 3.996 3.996 4.228 -0.232 RESID 24 (K): C 177.508 177.508 178.330 -0.822 RESID 24 (K): CA 58.414 58.414 57.689 0.725 RESID 24 (K): CB 32.917 32.917 31.938 0.979 RESID 24 (K): H 7.544 7.544 7.723 -0.179 RESID 25 (H): N 119.657 119.657 118.185 1.472 RESID 25 (H): HA 4.253 4.253 4.711 -0.458 RESID 25 (H): C 175.915 175.915 175.185 0.730 RESID 25 (H): CA 59.442 59.442 58.330 1.112 RESID 25 (H): CB 31.870 31.870 31.026 0.844 RESID 25 (H): H 7.809 7.809 7.966 -0.157 RESID 26 (D): N 113.221 113.221 116.520 -3.299 RESID 26 (D): HA 4.735 4.735 4.930 -0.195 RESID 26 (D): C 173.856 173.856 174.197 -0.341 RESID 26 (D): CA 51.670 51.670 52.200 -0.530 RESID 26 (D): CB 42.366 42.366 42.940 -0.574 RESID 26 (D): H 8.358 8.358 8.187 0.171 RESID 27 (P): HA 4.566 4.566 4.891 -0.325 RESID 27 (P): C 176.845 176.845 176.266 0.579 RESID 27 (P): CA 63.877 63.877 63.471 0.406 RESID 27 (P): CB 32.285 32.285 32.373 -0.088 RESID 28 (N): N 115.529 115.529 117.064 -1.535 RESID 28 (N): HA 4.672 4.672 4.917 -0.245 RESID 28 (N): C 175.632 175.632 174.644 0.988 RESID 28 (N): CA 53.815 53.815 52.745 1.071 RESID 28 (N): CB 39.094 39.094 40.133 -1.039 RESID 28 (N): H 8.570 8.570 8.427 0.143 RESID 29 (V): N 121.867 121.867 121.367 0.500 RESID 29 (V): HA 3.884 3.884 3.856 0.028 RESID 29 (V): C 175.085 175.085 176.189 -1.104 RESID 29 (V): CA 63.175 63.175 62.350 0.825 RESID 29 (V): CB 31.998 31.998 31.894 0.104 RESID 29 (V): H 7.465 7.465 7.372 0.093 RESID 30 (K): N 130.242 130.242 126.432 3.810 RESID 30 (K): HA 4.434 4.434 4.417 0.017 RESID 30 (K): C 175.093 175.093 175.849 -0.756 RESID 30 (K): CA 55.373 55.373 55.413 -0.040 RESID 30 (K): CB 32.427 32.427 33.019 -0.592 RESID 30 (K): H 9.036 9.036 8.301 0.735 RESID 31 (T): N 113.173 113.173 113.968 -0.795 RESID 31 (T): HA 5.688 5.688 5.160 0.528 RESID 31 (T): C 174.708 174.708 173.766 0.942 RESID 31 (T): CA 58.537 58.537 60.478 -1.941 RESID 31 (T): CB 71.419 71.419 71.736 -0.317 RESID 31 (T): H 8.185 8.185 8.400 -0.215 RESID 32 (V): N 122.168 122.168 124.861 -2.693 RESID 32 (V): HA 4.895 4.895 4.660 0.235 RESID 32 (V): C 173.388 173.388 173.779 -0.391 RESID 32 (V): CA 58.733 58.733 59.487 -0.754 RESID 32 (V): CB 33.904 33.904 35.461 -1.557 RESID 32 (V): H 8.968 8.968 8.626 0.342 RESID 33 (P): HA 4.974 4.974 5.169 -0.195 RESID 33 (P): C 177.848 177.848 178.277 -0.429 RESID 33 (P): CA 62.342 62.342 61.832 0.510 RESID 33 (P): CB 33.021 33.021 32.841 0.180 RESID 34 (T): N 114.266 114.266 112.252 2.014 RESID 34 (T): HA 4.118 4.118 4.020 0.098 RESID 34 (T): C 176.879 176.879 176.351 0.528 RESID 34 (T): CA 64.607 64.607 65.930 -1.323 RESID 34 (T): CB 68.311 68.311 68.607 -0.296 RESID 34 (T): H 9.033 9.033 8.543 0.490 RESID 35 (K): HA 4.245 4.245 4.224 0.021 RESID 35 (K): C 176.639 176.639 176.864 -0.225 RESID 35 (K): CA 58.134 58.134 57.280 0.854 RESID 35 (K): CB 32.303 32.303 31.010 1.293 RESID 36 (D): N 120.993 120.993 120.085 0.908 RESID 36 (D): HA 5.015 5.015 4.828 0.187 RESID 36 (D): C 176.202 176.202 175.321 0.881 RESID 36 (D): CA 53.436 53.436 53.777 -0.341 RESID 36 (D): CB 41.110 41.110 40.902 0.208 RESID 36 (D): H 7.726 7.726 7.727 -0.001 RESID 37 (K): HA 3.988 3.988 3.856 0.132 RESID 37 (K): C 177.948 177.948 177.850 0.098 RESID 37 (K): CA 59.308 59.308 60.293 -0.985 RESID 37 (K): CB 32.848 32.848 32.601 0.247 RESID 38 (E): N 119.141 119.141 116.479 2.662 RESID 38 (E): HA 4.250 4.250 4.120 0.130 RESID 38 (E): C 178.054 178.054 178.170 -0.116 RESID 38 (E): CA 58.502 58.502 58.819 -0.317 RESID 38 (E): CB 29.207 29.207 28.843 0.364 RESID 38 (E): H 8.883 8.883 8.549 0.334 RESID 39 (K): N 118.440 118.440 118.104 0.336 RESID 39 (K): HA 4.507 4.507 4.353 0.154 RESID 39 (K): C 177.126 177.126 177.875 -0.749 RESID 39 (K): CA 56.307 56.307 56.017 0.290 RESID 39 (K): CB 32.424 32.424 32.856 -0.432 RESID 39 (K): H 8.064 8.064 7.437 0.627 RESID 40 (V): N 118.130 118.130 120.766 -2.636 RESID 40 (V): HA 3.395 3.395 3.586 -0.191 RESID 40 (V): C 176.934 176.934 177.487 -0.553 RESID 40 (V): CA 67.621 67.621 66.854 0.767 RESID 40 (V): CB 31.655 31.655 30.985 0.670 RESID 40 (V): H 7.308 7.308 7.862 -0.554 RESID 41 (K): N 118.555 118.555 119.490 -0.935 RESID 41 (K): HA 3.643 3.643 3.884 -0.241 RESID 41 (K): C 178.363 178.363 178.760 -0.397 RESID 41 (K): CA 61.287 61.287 59.749 1.538 RESID 41 (K): CB 31.454 31.454 31.879 -0.425 RESID 41 (K): H 8.150 8.150 8.435 -0.285 RESID 42 (E): N 119.454 119.454 118.006 1.448 RESID 42 (E): HA 4.098 4.098 4.026 0.072 RESID 42 (E): C 179.552 179.552 178.689 0.863 RESID 42 (E): CA 59.256 59.256 59.635 -0.379 RESID 42 (E): CB 29.594 29.594 29.358 0.236 RESID 42 (E): H 8.067 8.067 7.880 0.187 RESID 43 (E): N 118.427 118.427 118.758 -0.331 RESID 43 (E): HA 4.295 4.295 4.215 0.080 RESID 43 (E): C 180.076 180.076 179.103 0.973 RESID 43 (E): CA 58.455 58.455 58.105 0.350 RESID 43 (E): CB 28.645 28.645 28.899 -0.254 RESID 43 (E): H 8.189 8.189 7.522 0.667 RESID 44 (I): N 122.905 122.905 121.441 1.464 RESID 44 (I): HA 3.635 3.635 3.672 -0.037 RESID 44 (I): C 176.828 176.828 177.611 -0.783 RESID 44 (I): CA 66.397 66.397 65.914 0.483 RESID 44 (I): CB 37.539 37.539 37.815 -0.276 RESID 44 (I): H 8.734 8.734 8.478 0.256 RESID 45 (E): N 120.098 120.098 120.940 -0.842 RESID 45 (E): HA 4.139 4.139 3.983 0.156 RESID 45 (E): C 178.930 178.930 178.780 0.150 RESID 45 (E): CA 59.489 59.489 59.777 -0.288 RESID 45 (E): CB 29.148 29.148 29.503 -0.355 RESID 45 (E): H 8.099 8.099 8.134 -0.035 RESID 46 (K): N 118.360 118.360 118.990 -0.630 RESID 46 (K): HA 4.009 4.009 4.035 -0.027 RESID 46 (K): C 178.775 178.775 178.915 -0.140 RESID 46 (K): CA 59.902 59.902 59.157 0.745 RESID 46 (K): CB 32.702 32.702 32.345 0.357 RESID 46 (K): H 7.854 7.854 7.749 0.105 RESID 47 (A): N 122.551 122.551 121.968 0.583 RESID 47 (A): HA 4.128 4.128 3.989 0.139 RESID 47 (A): C 180.095 180.095 179.281 0.814 RESID 47 (A): CA 55.403 55.403 55.253 0.150 RESID 47 (A): CB 17.705 17.705 18.388 -0.683 RESID 47 (A): H 8.135 8.135 7.956 0.179 RESID 48 (R): N 118.945 118.945 119.027 -0.082 RESID 48 (R): HA 4.057 4.057 4.028 0.029 RESID 48 (R): C 179.960 179.960 179.169 0.791 RESID 48 (R): CA 59.287 59.287 59.376 -0.089 RESID 48 (R): CB 29.452 29.452 30.372 -0.920 RESID 48 (R): H 8.655 8.655 8.362 0.293 RESID 49 (K): N 119.557 119.557 118.393 1.164 RESID 49 (K): HA 4.057 4.057 4.210 -0.153 RESID 49 (K): C 178.288 178.288 178.500 -0.212 RESID 49 (K): CA 58.970 58.970 58.684 0.285 RESID 49 (K): CB 32.653 32.653 32.147 0.506 RESID 49 (K): H 8.058 8.058 7.783 0.275 RESID 50 (Q): N 115.215 115.215 116.660 -1.445 RESID 50 (Q): HA 4.377 4.377 4.396 -0.019 RESID 50 (Q): C 176.439 176.439 175.863 0.576 RESID 50 (Q): CA 55.973 55.973 55.318 0.655 RESID 50 (Q): CB 29.808 29.808 29.363 0.445 RESID 50 (Q): H 7.938 7.938 7.575 0.363 RESID 51 (G): N 109.413 109.413 108.858 0.555 RESID 51 (G): C 174.570 174.570 174.140 0.430 RESID 51 (G): CA 46.595 46.595 45.428 1.167 RESID 51 (G): H 8.070 8.070 7.626 0.444 RESID 52 (R): N 119.414 119.414 119.091 0.323 RESID 52 (R): HA 4.902 4.902 4.907 -0.005 RESID 52 (R): C 173.093 173.093 173.627 -0.534 RESID 52 (R): CA 52.977 52.977 52.669 0.308 RESID 52 (R): CB 32.410 32.410 32.167 0.243 RESID 52 (R): H 7.950 7.950 8.196 -0.246 RESID 53 (P): HA 5.074 5.074 5.331 -0.257 RESID 53 (P): C 174.179 174.179 175.713 -1.534 RESID 53 (P): CA 61.977 61.977 61.951 0.026 RESID 53 (P): CB 32.534 32.534 33.263 -0.729 RESID 54 (I): N 115.161 115.161 119.088 -3.927 RESID 54 (I): HA 4.958 4.958 4.900 0.058 RESID 54 (I): C 172.097 172.097 173.742 -1.645 RESID 54 (I): CA 58.773 58.773 59.422 -0.649 RESID 54 (I): CB 41.735 41.735 41.473 0.262 RESID 54 (I): H 7.718 7.718 8.335 -0.617 RESID 55 (V): N 126.019 126.019 129.699 -3.680 RESID 55 (V): HA 4.880 4.880 4.556 0.324 RESID 55 (V): C 173.844 173.844 174.842 -0.998 RESID 55 (V): CA 60.293 60.293 60.859 -0.566 RESID 55 (V): CB 33.268 33.268 31.904 1.364 RESID 55 (V): H 8.352 8.352 8.802 -0.450 RESID 56 (V): N 127.584 127.584 127.988 -0.404 RESID 56 (V): HA 4.441 4.441 4.396 0.045 RESID 56 (V): C 173.968 173.968 175.451 -1.483 RESID 56 (V): CA 60.543 60.543 60.964 -0.421 RESID 56 (V): CB 34.380 34.380 32.294 2.086 RESID 56 (V): H 9.291 9.291 8.468 0.823 RESID 57 (F): N 125.432 125.432 128.577 -3.145 RESID 57 (F): HA 4.930 4.930 4.832 0.098 RESID 57 (F): C 174.987 174.987 175.583 -0.596 RESID 57 (F): CA 58.208 58.208 57.601 0.607 RESID 57 (F): CB 39.886 39.886 38.385 1.501 RESID 57 (F): H 8.585 8.585 8.650 -0.065 RESID 58 (V): N 123.763 123.763 122.945 0.818 RESID 58 (V): HA 4.202 4.202 4.299 -0.097 RESID 58 (V): C 174.791 174.791 174.979 -0.188 RESID 58 (V): CA 60.881 60.881 60.755 0.126 RESID 58 (V): CB 34.712 34.712 34.087 0.625 RESID 58 (V): H 9.008 9.008 8.566 0.442 RESID 59 (R): N 127.924 127.924 124.005 3.919 RESID 59 (R): HA 4.582 4.582 4.986 -0.404 RESID 59 (R): C 177.755 177.755 177.080 0.675 RESID 59 (R): CA 56.538 56.538 54.475 2.063 RESID 59 (R): CB 30.513 30.513 33.047 -2.534 RESID 59 (R): H 8.820 8.820 8.258 0.562 RESID 60 (G): N 110.441 110.441 110.150 0.291 RESID 60 (G): C 174.818 174.818 174.061 0.757 RESID 60 (G): CA 46.988 46.988 46.055 0.933 RESID 60 (G): H 8.200 8.200 8.405 -0.205 RESID 61 (G): N 109.411 109.411 113.248 -3.837 RESID 61 (G): C 174.550 174.550 174.566 -0.016 RESID 61 (G): CA 45.431 45.431 45.881 -0.450 RESID 61 (G): H 7.995 7.995 7.964 0.031 RESID 62 (D): N 122.920 122.920 122.862 0.058 RESID 62 (D): HA 5.021 5.021 4.842 0.179 RESID 62 (D): C 176.247 176.247 175.340 0.907 RESID 62 (D): CA 52.527 52.527 53.792 -1.266 RESID 62 (D): CB 39.815 39.815 40.648 -0.833 RESID 62 (D): H 8.090 8.090 8.035 0.055 RESID 63 (D): N 121.058 121.058 120.992 0.066 RESID 63 (D): HA 4.266 4.266 4.316 -0.050 RESID 63 (D): C 178.418 178.418 177.544 0.874 RESID 63 (D): CA 57.341 57.341 57.362 -0.021 RESID 63 (D): CB 41.572 41.572 41.384 0.188 RESID 63 (D): H 8.023 8.023 7.813 0.210 RESID 64 (E): N 119.564 119.564 119.635 -0.071 RESID 64 (E): HA 4.051 4.051 4.063 -0.012 RESID 64 (E): C 178.321 178.321 178.843 -0.522 RESID 64 (E): CA 59.382 59.382 59.690 -0.308 RESID 64 (E): CB 29.044 29.044 29.497 -0.453 RESID 64 (E): H 8.760 8.760 8.582 0.178 RESID 65 (R): N 119.839 119.839 119.000 0.839 RESID 65 (R): HA 4.196 4.196 4.081 0.115 RESID 65 (R): C 178.305 178.305 178.561 -0.256 RESID 65 (R): CA 59.052 59.052 58.815 0.237 RESID 65 (R): CB 30.637 30.637 29.241 1.396 RESID 65 (R): H 7.643 7.643 8.274 -0.631 RESID 66 (A): N 118.984 118.984 122.193 -3.209 RESID 66 (A): HA 3.866 3.866 3.924 -0.058 RESID 66 (A): C 178.638 178.638 179.072 -0.434 RESID 66 (A): CA 55.466 55.466 55.540 -0.074 RESID 66 (A): CB 18.361 18.361 18.334 0.027 RESID 66 (A): H 7.782 7.782 8.147 -0.365 RESID 67 (K): N 117.711 117.711 116.965 0.746 RESID 67 (K): HA 4.019 4.019 4.044 -0.025 RESID 67 (K): C 178.363 178.363 178.830 -0.467 RESID 67 (K): CA 59.573 59.573 59.208 0.365 RESID 67 (K): CB 32.224 32.224 32.236 -0.012 RESID 67 (K): H 8.010 8.010 7.641 0.369 RESID 68 (D): N 119.581 119.581 121.146 -1.565 RESID 68 (D): HA 4.414 4.414 4.591 -0.177 RESID 68 (D): C 179.235 179.235 178.777 0.458 RESID 68 (D): CA 57.494 57.494 57.346 0.148 RESID 68 (D): CB 41.387 41.387 40.931 0.456 RESID 68 (D): H 7.999 7.999 8.113 -0.114 RESID 69 (I): N 119.307 119.307 120.149 -0.842 RESID 69 (I): HA 3.593 3.593 3.834 -0.241 RESID 69 (I): C 176.927 176.927 177.765 -0.838 RESID 69 (I): CA 65.226 65.226 64.661 0.565 RESID 69 (I): CB 37.863 37.863 37.703 0.160 RESID 69 (I): H 8.283 8.283 8.114 0.169 RESID 70 (A): N 121.395 121.395 122.791 -1.396 RESID 70 (A): HA 3.732 3.732 3.696 0.036 RESID 70 (A): C 178.770 178.770 178.948 -0.178 RESID 70 (A): CA 55.541 55.541 55.138 0.403 RESID 70 (A): CB 18.144 18.144 17.291 0.853 RESID 70 (A): H 8.200 8.200 7.923 0.277 RESID 71 (E): N 116.210 116.210 120.049 -3.839 RESID 71 (E): HA 4.146 4.146 4.207 -0.061 RESID 71 (E): C 179.215 179.215 178.859 0.356 RESID 71 (E): CA 59.433 59.433 59.189 0.244 RESID 71 (E): CB 29.584 29.584 29.878 -0.294 RESID 71 (E): H 8.402 8.402 7.852 0.550 RESID 72 (Y): N 121.372 121.372 120.468 0.904 RESID 72 (Y): HA 4.202 4.202 4.157 0.045 RESID 72 (Y): C 176.699 176.699 177.085 -0.386 RESID 72 (Y): CA 61.306 61.306 61.082 0.224 RESID 72 (Y): CB 38.239 38.239 38.303 -0.064 RESID 72 (Y): H 8.031 8.031 8.009 0.022 RESID 73 (A): N 119.994 119.994 120.526 -0.532 RESID 73 (A): HA 3.611 3.611 3.698 -0.087 RESID 73 (A): C 178.786 178.786 179.449 -0.663 RESID 73 (A): CA 55.171 55.171 55.142 0.030 RESID 73 (A): CB 18.501 18.501 17.950 0.551 RESID 73 (A): H 8.588 8.588 8.221 0.367 RESID 74 (Q): N 116.775 116.775 118.421 -1.646 RESID 74 (Q): HA 4.307 4.307 4.237 0.070 RESID 74 (Q): C 180.672 180.672 178.094 2.578 RESID 74 (Q): CA 59.176 59.176 58.375 0.801 RESID 74 (Q): CB 29.197 29.197 28.913 0.284 RESID 74 (Q): H 8.382 8.382 8.073 0.309 RESID 75 (K): N 122.969 122.969 118.854 4.115 RESID 75 (K): HA 4.056 4.056 4.056 -0.000 RESID 75 (K): C 178.547 178.547 178.593 -0.046 RESID 75 (K): CA 59.227 59.227 58.748 0.479 RESID 75 (K): CB 31.763 31.763 32.311 -0.548 RESID 75 (K): H 8.248 8.248 7.691 0.557 RESID 76 (E): N 117.058 117.058 115.533 1.525 RESID 76 (E): HA 4.095 4.095 4.150 -0.055 RESID 76 (E): C 176.070 176.070 176.781 -0.711 RESID 76 (E): CA 55.858 55.858 56.474 -0.616 RESID 76 (E): CB 29.798 29.798 29.836 -0.038 RESID 76 (E): H 7.522 7.522 7.609 -0.087 RESID 77 (G): N 106.537 106.537 107.877 -1.340 RESID 77 (G): C 174.570 174.570 173.985 0.585 RESID 77 (G): CA 45.479 45.479 45.488 -0.009 RESID 77 (G): H 7.797 7.797 7.654 0.143 RESID 78 (L): N 121.257 121.257 119.120 2.137 RESID 78 (L): HA 4.406 4.406 4.505 -0.099 RESID 78 (L): C 176.139 176.139 176.518 -0.379 RESID 78 (L): CA 54.304 54.304 53.468 0.836 RESID 78 (L): CB 42.112 42.112 43.580 -1.468 RESID 78 (L): H 8.008 8.008 7.759 0.249 RESID 79 (R): N 121.135 121.135 121.754 -0.619 RESID 79 (R): HA 4.404 4.404 4.371 0.033 RESID 79 (R): C 174.598 174.598 175.340 -0.742 RESID 79 (R): CA 55.884 55.884 55.289 0.595 RESID 79 (R): CB 31.367 31.367 30.173 1.194 RESID 79 (R): H 8.062 8.062 8.402 -0.340 RESID 80 (V): N 123.517 123.517 125.259 -1.742 RESID 80 (V): HA 4.765 4.765 4.846 -0.081 RESID 80 (V): C 175.373 175.373 174.960 0.413 RESID 80 (V): CA 61.637 61.637 61.375 0.262 RESID 80 (V): CB 34.003 34.003 33.114 0.889 RESID 80 (V): H 8.377 8.377 8.525 -0.148 RESID 81 (I): N 129.083 129.083 129.272 -0.189 RESID 81 (I): HA 4.883 4.883 4.926 -0.043 RESID 81 (I): C 173.899 173.899 175.098 -1.199 RESID 81 (I): CA 59.726 59.726 59.363 0.363 RESID 81 (I): CB 41.082 41.082 39.769 1.313 RESID 81 (I): H 8.812 8.812 8.526 0.286 RESID 82 (V): N 126.531 126.531 128.730 -2.199 RESID 82 (V): HA 4.987 4.987 4.721 0.266 RESID 82 (V): C 174.164 174.164 175.172 -1.008 RESID 82 (V): CA 60.324 60.324 61.396 -1.072 RESID 82 (V): CB 34.417 34.417 32.718 1.699 RESID 82 (V): H 9.085 9.085 8.442 0.643 RESID 83 (I): N 127.143 127.143 129.225 -2.082 RESID 83 (I): HA 4.904 4.904 4.790 0.114 RESID 83 (I): C 174.044 174.044 175.610 -1.566 RESID 83 (I): CA 60.016 60.016 60.228 -0.212 RESID 83 (I): CB 39.816 39.816 39.023 0.793 RESID 83 (I): H 9.391 9.391 8.605 0.786 RESID 84 (I): N 126.750 126.750 129.297 -2.547 RESID 84 (I): HA 4.446 4.446 4.490 -0.044 RESID 84 (I): C 174.788 174.788 175.280 -0.492 RESID 84 (I): CA 61.052 61.052 60.941 0.111 RESID 84 (I): CB 40.032 40.032 38.236 1.796 RESID 84 (I): H 8.714 8.714 8.935 -0.221 RESID 85 (V): N 127.160 127.160 129.954 -2.794 RESID 85 (V): HA 4.979 4.979 4.698 0.281 RESID 85 (V): C 176.539 176.539 175.173 1.366 RESID 85 (V): CA 60.062 60.062 61.840 -1.778 RESID 85 (V): CB 31.874 31.874 31.552 0.322 RESID 85 (V): H 8.464 8.464 8.810 -0.346 RESID 86 (S): N 121.723 121.723 122.294 -0.571 RESID 86 (S): HA 4.490 4.490 4.928 -0.438 RESID 86 (S): C 172.447 172.447 174.123 -1.676 RESID 86 (S): CA 58.131 58.131 57.203 0.928 RESID 86 (S): CB 64.121 64.121 66.974 -2.853 RESID 86 (S): H 8.725 8.725 8.928 -0.203 RESID 87 (Q): N 121.657 121.657 122.454 -0.797 RESID 87 (Q): HA 4.569 4.569 4.197 0.372 RESID 87 (Q): C 175.732 175.732 175.486 0.246 RESID 87 (Q): CA 56.426 56.426 57.643 -1.217 RESID 87 (Q): CB 29.119 29.119 28.808 0.311 RESID 87 (Q): H 8.516 8.516 8.890 -0.374 RESID 88 (D): N 121.146 121.146 121.855 -0.709 RESID 88 (D): HA 4.700 4.700 4.618 0.082 RESID 88 (D): C 175.752 175.752 176.696 -0.944 RESID 88 (D): CA 53.079 53.079 54.764 -1.685 RESID 88 (D): CB 41.203 41.203 40.462 0.741 RESID 88 (D): H 8.459 8.459 8.369 0.090 RESID 89 (E): N 125.736 125.736 124.413 1.323 RESID 89 (E): HA 3.934 3.934 3.948 -0.014 RESID 89 (E): C 178.820 178.820 178.235 0.585 RESID 89 (E): CA 59.544 59.544 59.634 -0.090 RESID 89 (E): CB 29.627 29.627 29.700 -0.072 RESID 89 (E): H 8.840 8.840 8.638 0.202 RESID 90 (E): N 119.813 119.813 119.469 0.344 RESID 90 (E): HA 4.236 4.236 4.092 0.144 RESID 90 (E): C 178.385 178.385 178.486 -0.101 RESID 90 (E): CA 58.807 58.807 59.351 -0.544 RESID 90 (E): CB 29.177 29.177 28.570 0.607 RESID 90 (E): H 8.300 8.300 8.810 -0.510 RESID 91 (A): N 123.211 123.211 121.574 1.637 RESID 91 (A): HA 4.131 4.131 4.188 -0.057 RESID 91 (A): C 181.895 181.895 179.784 2.111 RESID 91 (A): CA 54.700 54.700 54.681 0.019 RESID 91 (A): CB 17.881 17.881 18.230 -0.348 RESID 91 (A): H 7.670 7.670 7.596 0.074 RESID 92 (L): N 118.903 118.903 119.254 -0.351 RESID 92 (L): HA 4.005 4.005 3.948 0.057 RESID 92 (L): C 177.951 177.951 179.192 -1.241 RESID 92 (L): CA 57.950 57.950 57.883 0.067 RESID 92 (L): CB 42.182 42.182 41.674 0.508 RESID 92 (L): H 8.190 8.190 7.482 0.708 RESID 93 (R): N 118.916 118.916 116.885 2.031 RESID 93 (R): HA 4.098 4.098 4.129 -0.031 RESID 93 (R): C 178.775 178.775 179.075 -0.300 RESID 93 (R): CA 59.342 59.342 57.797 1.546 RESID 93 (R): CB 30.145 30.145 29.206 0.939 RESID 93 (R): H 7.868 7.868 8.354 -0.486 RESID 94 (K): N 118.989 118.989 120.532 -1.543 RESID 94 (K): HA 4.057 4.057 4.202 -0.145 RESID 94 (K): C 179.270 179.270 178.878 0.392 RESID 94 (K): CA 59.235 59.235 59.184 0.051 RESID 94 (K): CB 32.434 32.434 32.140 0.294 RESID 94 (K): H 8.236 8.236 7.675 0.561 RESID 95 (G): N 107.084 107.084 106.303 0.781 RESID 95 (G): C 175.285 175.285 176.086 -0.801 RESID 95 (G): CA 47.045 47.045 46.941 0.104 RESID 95 (G): H 8.296 8.296 7.951 0.345 RESID 96 (Y): N 121.591 121.591 123.285 -1.694 RESID 96 (Y): HA 4.046 4.046 4.089 -0.043 RESID 96 (Y): C 176.428 176.428 177.415 -0.987 RESID 96 (Y): CA 61.444 61.444 61.649 -0.205 RESID 96 (Y): CB 38.590 38.590 38.579 0.011 RESID 96 (Y): H 8.372 8.372 8.203 0.169 RESID 97 (E): N 117.883 117.883 117.216 0.667 RESID 97 (E): HA 3.831 3.831 3.876 -0.045 RESID 97 (E): C 178.775 178.775 179.271 -0.496 RESID 97 (E): CA 59.249 59.249 59.360 -0.111 RESID 97 (E): CB 29.542 29.542 29.022 0.520 RESID 97 (E): H 8.205 8.205 7.817 0.388 RESID 98 (D): N 117.644 117.644 120.470 -2.826 RESID 98 (D): HA 4.345 4.345 4.409 -0.064 RESID 98 (D): C 177.978 177.978 178.324 -0.346 RESID 98 (D): CA 57.113 57.113 57.352 -0.239 RESID 98 (D): CB 41.991 41.991 40.734 1.257 RESID 98 (D): H 8.139 8.139 7.956 0.183 RESID 99 (K): N 116.691 116.691 117.795 -1.104 RESID 99 (K): HA 4.024 4.024 4.341 -0.317 RESID 99 (K): C 178.061 178.061 178.438 -0.377 RESID 99 (K): CA 58.006 58.006 58.116 -0.110 RESID 99 (K): CB 32.376 32.376 32.648 -0.272 RESID 99 (K): H 7.886 7.886 7.746 0.140 RESID 100 (K): N 120.645 120.645 120.609 0.036 RESID 100 (K): HA 4.074 4.074 4.263 -0.189 RESID 100 (K): C 180.486 180.486 179.211 1.275 RESID 100 (K): CA 58.183 58.183 58.819 -0.636 RESID 100 (K): CB 31.366 31.366 32.200 -0.834 RESID 100 (K): H 8.395 8.395 7.944 0.451 RESID 101 (K): N 119.297 119.297 118.113 1.184 RESID 101 (K): HA 4.082 4.082 4.113 -0.031 RESID 101 (K): C 177.669 177.669 177.539 0.130 RESID 101 (K): CA 58.466 58.466 58.487 -0.021 RESID 101 (K): CB 32.245 32.245 32.006 0.239 RESID 101 (K): H 7.713 7.713 7.987 -0.274 RESID 102 (K): N 116.847 116.847 117.510 -0.663 RESID 102 (K): HA 4.093 4.093 4.183 -0.090 RESID 102 (K): C 176.357 176.357 176.223 0.134 RESID 102 (K): CA 55.789 55.789 55.747 0.042 RESID 102 (K): CB 32.003 32.003 32.422 -0.419 RESID 102 (K): H 7.124 7.124 7.092 0.032 RESID 103 (G): N 105.781 105.781 106.412 -0.631 RESID 103 (G): C 174.378 174.378 174.288 0.090 RESID 103 (G): CA 45.054 45.054 44.820 0.234 RESID 103 (G): H 7.771 7.771 7.358 0.413 RESID 104 (Y): N 119.257 119.257 118.151 1.106 RESID 104 (Y): HA 4.938 4.938 4.638 0.300 RESID 104 (Y): C 175.223 175.223 175.180 0.043 RESID 104 (Y): CA 54.451 54.451 55.339 -0.888 RESID 104 (Y): CB 37.745 37.745 39.836 -2.091 RESID 104 (Y): H 6.914 6.914 7.355 -0.441 RESID 105 (D): N 122.574 122.574 124.645 -2.071 RESID 105 (D): HA 4.781 4.781 4.707 0.074 RESID 105 (D): C 174.818 174.818 175.204 -0.386 RESID 105 (D): CA 54.215 54.215 54.996 -0.781 RESID 105 (D): CB 41.801 41.801 40.838 0.963 RESID 105 (D): H 8.223 8.223 8.660 -0.437 RESID 106 (V): N 121.990 121.990 122.354 -0.364 RESID 106 (V): HA 5.257 5.257 4.789 0.468 RESID 106 (V): C 173.835 173.835 174.790 -0.955 RESID 106 (V): CA 60.042 60.042 61.080 -1.038 RESID 106 (V): CB 34.379 34.379 33.570 0.809 RESID 106 (V): H 7.876 7.876 7.896 -0.020 RESID 107 (Y): N 125.444 125.444 123.657 1.787 RESID 107 (Y): HA 5.007 5.007 4.953 0.054 RESID 107 (Y): C 174.765 174.765 174.482 0.283 RESID 107 (Y): CA 56.065 56.065 56.293 -0.228 RESID 107 (Y): CB 41.889 41.889 42.687 -0.798 RESID 107 (Y): H 9.400 9.400 9.112 0.288 RESID 108 (T): N 111.100 111.100 114.117 -3.017 RESID 108 (T): HA 5.212 5.212 5.076 0.136 RESID 108 (T): C 174.350 174.350 173.903 0.447 RESID 108 (T): CA 59.514 59.514 60.192 -0.678 RESID 108 (T): CB 70.911 70.911 70.324 0.587 RESID 108 (T): H 8.801 8.801 8.476 0.325 RESID 109 (S): N 114.650 114.650 120.803 -6.153 RESID 109 (S): HA 4.901 4.901 4.881 0.020 RESID 109 (S): C 172.399 172.399 174.699 -2.300 RESID 109 (S): CA 57.974 57.974 56.273 1.701 RESID 109 (S): CB 67.764 67.764 66.748 1.016 RESID 109 (S): H 8.565 8.565 8.767 -0.202 RESID 110 (R): N 119.807 119.807 123.643 -3.836 RESID 110 (R): HA 5.009 5.009 4.627 0.382 RESID 110 (R): C 175.995 175.995 175.865 0.130 RESID 110 (R): CA 56.009 56.009 57.672 -1.663 RESID 110 (R): CB 31.817 31.817 30.613 1.204 RESID 110 (R): H 8.948 8.948 8.885 0.063 RESID 111 (N): N 110.690 110.690 113.322 -2.632 RESID 111 (N): HA 4.633 4.633 4.779 -0.146 RESID 111 (N): C 174.460 174.460 174.994 -0.534 RESID 111 (N): CA 51.370 51.370 51.962 -0.592 RESID 111 (N): CB 40.117 40.117 39.592 0.525 RESID 111 (N): H 7.426 7.426 7.595 -0.169 RESID 112 (E): N 119.451 119.451 120.043 -0.592 RESID 112 (E): HA 3.808 3.808 4.014 -0.206 RESID 112 (E): C 176.445 176.445 177.617 -1.172 RESID 112 (E): CA 60.193 60.193 60.269 -0.076 RESID 112 (E): CB 30.606 30.606 29.435 1.171 RESID 112 (E): H 9.529 9.529 8.901 0.628 RESID 113 (D): N 120.739 120.739 117.973 2.766 RESID 113 (D): HA 4.369 4.369 4.340 0.029 RESID 113 (D): C 179.043 179.043 178.640 0.403 RESID 113 (D): CA 58.105 58.105 57.719 0.386 RESID 113 (D): CB 40.947 40.947 40.232 0.715 RESID 113 (D): H 8.256 8.256 8.602 -0.346 RESID 114 (E): N 119.817 119.817 119.293 0.524 RESID 114 (E): HA 4.050 4.050 4.108 -0.058 RESID 114 (E): C 178.770 178.770 178.109 0.661 RESID 114 (E): CA 59.240 59.240 58.873 0.367 RESID 114 (E): CB 30.656 30.656 29.398 1.258 RESID 114 (E): H 8.577 8.577 7.828 0.749 RESID 115 (A): N 121.470 121.470 121.656 -0.186 RESID 115 (A): HA 4.055 4.055 4.069 -0.014 RESID 115 (A): C 178.962 178.962 179.459 -0.497 RESID 115 (A): CA 55.213 55.213 55.008 0.205 RESID 115 (A): CB 19.857 19.857 18.343 1.514 RESID 115 (A): H 8.358 8.358 7.681 0.677 RESID 116 (K): N 117.285 117.285 117.461 -0.176 RESID 116 (K): HA 3.658 3.658 3.926 -0.268 RESID 116 (K): C 178.583 178.583 178.739 -0.156 RESID 116 (K): CA 60.917 60.917 59.598 1.319 RESID 116 (K): CB 32.811 32.811 32.258 0.553 RESID 116 (K): H 8.350 8.350 8.175 0.175 RESID 117 (K): N 118.433 118.433 118.844 -0.411 RESID 117 (K): HA 3.986 3.986 4.007 -0.021 RESID 117 (K): C 179.380 179.380 178.679 0.701 RESID 117 (K): CA 59.605 59.605 59.471 0.133 RESID 117 (K): CB 32.382 32.382 32.347 0.035 RESID 117 (K): H 7.345 7.345 7.481 -0.137 RESID 118 (K): N 118.166 118.166 118.685 -0.519 RESID 118 (K): HA 3.939 3.939 3.952 -0.013 RESID 118 (K): C 178.088 178.088 178.617 -0.529 RESID 118 (K): CA 57.556 57.556 57.718 -0.162 RESID 118 (K): CB 31.140 31.140 31.495 -0.355 RESID 118 (K): H 8.130 8.130 7.412 0.718 RESID 119 (L): N 120.654 120.654 120.390 0.264 RESID 119 (L): HA 3.784 3.784 3.971 -0.187 RESID 119 (L): C 177.567 177.567 178.028 -0.461 RESID 119 (L): CA 57.914 57.914 57.972 -0.058 RESID 119 (L): CB 42.174 42.174 41.774 0.400 RESID 119 (L): H 8.592 8.592 8.144 0.448 RESID 120 (K): N 118.314 118.314 118.268 0.046 RESID 120 (K): HA 3.545 3.545 3.717 -0.172 RESID 120 (K): C 178.624 178.624 178.812 -0.188 RESID 120 (K): CA 60.290 60.290 59.591 0.699 RESID 120 (K): CB 31.764 31.764 31.876 -0.112 RESID 120 (K): H 7.753 7.753 7.474 0.279 RESID 121 (E): N 118.446 118.446 119.958 -1.512 RESID 121 (E): HA 4.006 4.006 4.358 -0.352 RESID 121 (E): C 178.744 178.744 178.859 -0.115 RESID 121 (E): CA 59.539 59.539 59.191 0.349 RESID 121 (E): CB 29.363 29.363 29.479 -0.116 RESID 121 (E): H 7.777 7.777 7.989 -0.212 RESID 122 (A): N 121.333 121.333 121.635 -0.302 RESID 122 (A): HA 3.956 3.956 4.179 -0.223 RESID 122 (A): C 179.973 179.973 179.633 0.340 RESID 122 (A): CA 54.960 54.960 54.697 0.263 RESID 122 (A): CB 18.428 18.428 18.560 -0.132 RESID 122 (A): H 8.229 8.229 7.423 0.806 RESID 123 (L): N 118.790 118.790 119.323 -0.533 RESID 123 (L): HA 3.780 3.780 3.991 -0.211 RESID 123 (L): C 179.703 179.703 179.083 0.620 RESID 123 (L): CA 57.889 57.889 57.198 0.691 RESID 123 (L): CB 40.852 40.852 41.566 -0.715 RESID 123 (L): H 8.177 8.177 7.832 0.345 RESID 124 (E): N 120.881 120.881 119.122 1.759 RESID 124 (E): HA 4.144 4.144 4.240 -0.096 RESID 124 (E): C 179.732 179.732 179.895 -0.163 RESID 124 (E): CA 59.439 59.439 59.374 0.065 RESID 124 (E): CB 29.520 29.520 29.439 0.081 RESID 124 (E): H 8.393 8.393 8.145 0.248 RESID 125 (K): N 119.526 119.526 119.325 0.201 RESID 125 (K): HA 4.259 4.259 4.179 0.080 RESID 125 (K): C 177.862 177.862 178.180 -0.318 RESID 125 (K): CA 57.945 57.945 58.704 -0.759 RESID 125 (K): CB 32.357 32.357 32.490 -0.133 RESID 125 (K): H 8.290 8.290 7.639 0.651 RESID 126 (S): N 114.103 114.103 111.567 2.536 RESID 126 (S): HA 4.385 4.385 4.533 -0.148 RESID 126 (S): C 174.460 174.460 175.200 -0.740 RESID 126 (S): CA 59.611 59.611 58.295 1.316 RESID 126 (S): CB 63.479 63.479 64.100 -0.621 RESID 126 (S): H 7.702 7.702 7.617 0.085 RESID 127 (G): N 108.584 108.584 109.850 -1.266 RESID 127 (G): C 174.103 174.103 175.007 -0.904 RESID 127 (G): CA 45.437 45.437 45.111 0.327 RESID 127 (G): H 7.933 7.933 7.611 0.322 RESID 128 (S): N 115.990 115.990 120.650 -4.660 RESID 128 (S): HA 4.590 4.590 4.529 0.061 RESID 128 (S): C 174.412 174.412 173.696 0.716 RESID 128 (S): CA 57.986 57.986 60.022 -2.036 RESID 128 (S): CB 63.336 63.336 62.842 0.494 RESID 128 (S): H 8.091 8.091 7.937 0.154 RESID 129 (L): N 125.492 125.492 128.122 -2.630 RESID 129 (L): HA 4.441 4.441 4.811 -0.370 RESID 129 (L): C 177.084 177.084 176.328 0.756 RESID 129 (L): CA 54.876 54.876 54.460 0.416 RESID 129 (L): CB 42.309 42.309 42.953 -0.644 RESID 129 (L): H 8.262 8.262 8.452 -0.190 RESID 130 (E): N 121.006 121.006 125.253 -4.247 RESID 130 (E): HA 3.975 3.975 4.173 -0.198 RESID 130 (E): C 176.435 176.435 175.698 0.737 RESID 130 (E): CA 56.812 56.812 56.097 0.715 RESID 130 (E): CB 30.279 30.279 30.467 -0.188 RESID 130 (E): H 8.398 8.398 7.566 0.832 RESID 131 (H): HA 4.591 4.591 4.717 -0.126 RESID 131 (H): C 174.179 174.179 174.663 -0.484 RESID 131 (H): CA 56.149 56.149 56.143 0.006 RESID 131 (H): CB 30.831 30.831 29.987 0.844 RESID 132 (H): N 125.794 125.794 128.205 -2.411 RESID 132 (H): HA 4.416 4.416 4.852 -0.436 RESID 132 (H): C 179.523 179.523 174.032 5.491 RESID 132 (H): CA 57.516 57.516 55.371 2.145 RESID 132 (H): CB 31.008 31.008 28.956 2.052 RESID 132 (H): H 7.935 7.935 8.658 -0.723 N HA C CA CB H RESID 3 (V): -0.099 0.490 -0.723 -1.498 0.165 -0.155 RESID 4 (V): -1.736 -0.118 -1.831 -0.099 1.467 0.109 RESID 5 (I): -2.143 0.217 -0.712 -0.550 0.511 -0.152 RESID 6 (L): -0.465 0.133 -1.267 -0.363 2.054 0.593 RESID 7 (V): -2.648 0.053 -1.239 0.255 0.472 0.027 RESID 8 (L): -0.962 0.477 -1.161 -0.513 1.285 0.306 RESID 9 (T): -2.164 -0.057 -1.489 -0.002 -0.347 -0.767 RESID 10 (G): -2.358 ----- -0.506 0.139 ----- -0.729 RESID 11 (D): 0.942 0.103 0.260 -0.038 -0.226 0.123 RESID 12 (E): ----- 0.118 0.749 -0.738 -0.671 ----- RESID 13 (R): 2.385 0.060 1.078 0.626 -0.566 0.175 RESID 14 (I): -0.013 -0.001 0.479 0.370 -0.345 -0.107 RESID 15 (A): 0.117 -0.087 -0.156 0.892 0.163 0.085 RESID 16 (E): -1.140 0.340 -0.030 -0.961 -0.286 0.226 RESID 17 (E): 0.158 0.024 0.831 0.253 -0.273 0.020 RESID 18 (L): 0.094 0.073 -0.609 -0.134 -0.841 0.217 RESID 19 (R): 2.276 -0.346 0.196 1.047 -0.826 0.830 RESID 20 (K): 0.882 -0.134 0.065 0.386 0.691 0.100 RESID 21 (E): 0.577 -0.102 -0.211 0.082 -0.057 0.094 RESID 22 (V): -0.861 -0.231 -1.636 0.087 -0.003 0.261 RESID 23 (Q): -1.331 -0.366 -1.325 0.767 0.477 -0.394 RESID 24 (K): -1.852 -0.232 -0.822 0.725 0.979 -0.179 RESID 25 (H): 1.472 -0.458 0.730 1.112 0.844 -0.157 RESID 26 (D): -3.299 -0.195 -0.341 -0.530 -0.574 0.171 RESID 27 (P): ----- -0.325 0.579 0.406 -0.088 ----- RESID 28 (N): -1.535 -0.245 0.988 1.071 -1.039 0.143 RESID 29 (V): 0.500 0.028 -1.104 0.825 0.104 0.093 RESID 30 (K): 3.810 0.017 -0.756 -0.040 -0.592 0.735 RESID 31 (T): -0.795 0.528 0.942 -1.941 -0.317 -0.215 RESID 32 (V): -2.693 0.235 -0.391 -0.754 -1.557 0.342 RESID 33 (P): ----- -0.195 -0.429 0.510 0.180 ----- RESID 34 (T): 2.014 0.098 0.528 -1.323 -0.296 0.490 RESID 35 (K): ----- 0.021 -0.225 0.854 1.293 ----- RESID 36 (D): 0.908 0.187 0.881 -0.341 0.208 -0.001 RESID 37 (K): ----- 0.132 0.098 -0.985 0.247 ----- RESID 38 (E): 2.662 0.130 -0.116 -0.317 0.364 0.334 RESID 39 (K): 0.336 0.154 -0.749 0.290 -0.432 0.627 RESID 40 (V): -2.636 -0.191 -0.553 0.767 0.670 -0.554 RESID 41 (K): -0.935 -0.241 -0.397 1.538 -0.425 -0.285 RESID 42 (E): 1.448 0.072 0.863 -0.379 0.236 0.187 RESID 43 (E): -0.331 0.080 0.973 0.350 -0.254 0.667 RESID 44 (I): 1.464 -0.037 -0.783 0.483 -0.276 0.256 RESID 45 (E): -0.842 0.156 0.150 -0.288 -0.355 -0.035 RESID 46 (K): -0.630 -0.027 -0.140 0.745 0.357 0.105 RESID 47 (A): 0.583 0.139 0.814 0.150 -0.683 0.179 RESID 48 (R): -0.082 0.029 0.791 -0.089 -0.920 0.293 RESID 49 (K): 1.164 -0.153 -0.212 0.285 0.506 0.275 RESID 50 (Q): -1.445 -0.019 0.576 0.655 0.445 0.363 RESID 51 (G): 0.555 ----- 0.430 1.167 ----- 0.444 RESID 52 (R): 0.323 -0.005 -0.534 0.308 0.243 -0.246 RESID 53 (P): ----- -0.257 -1.534 0.026 -0.729 ----- RESID 54 (I): -3.927 0.058 -1.645 -0.649 0.262 -0.617 RESID 55 (V): -3.680 0.324 -0.998 -0.566 1.364 -0.450 RESID 56 (V): -0.404 0.045 -1.483 -0.421 2.086 0.823 RESID 57 (F): -3.145 0.098 -0.596 0.607 1.501 -0.065 RESID 58 (V): 0.818 -0.097 -0.188 0.126 0.625 0.442 RESID 59 (R): 3.919 -0.404 0.675 2.063 -2.534 0.562 RESID 60 (G): 0.291 ----- 0.757 0.933 ----- -0.205 RESID 61 (G): -3.837 ----- -0.016 -0.450 ----- 0.031 RESID 62 (D): 0.058 0.179 0.907 -1.266 -0.833 0.055 RESID 63 (D): 0.066 -0.050 0.874 -0.021 0.188 0.210 RESID 64 (E): -0.071 -0.012 -0.522 -0.308 -0.453 0.178 RESID 65 (R): 0.839 0.115 -0.256 0.237 1.396 -0.631 RESID 66 (A): -3.209 -0.058 -0.434 -0.074 0.027 -0.365 RESID 67 (K): 0.746 -0.025 -0.467 0.365 -0.012 0.369 RESID 68 (D): -1.565 -0.177 0.458 0.148 0.456 -0.114 RESID 69 (I): -0.842 -0.241 -0.838 0.565 0.160 0.169 RESID 70 (A): -1.396 0.036 -0.178 0.403 0.853 0.277 RESID 71 (E): -3.839 -0.061 0.356 0.244 -0.294 0.550 RESID 72 (Y): 0.904 0.045 -0.386 0.224 -0.064 0.022 RESID 73 (A): -0.532 -0.087 -0.663 0.030 0.551 0.367 RESID 74 (Q): -1.646 0.070 2.578 0.801 0.284 0.309 RESID 75 (K): 4.115 -0.000 -0.046 0.479 -0.548 0.557 RESID 76 (E): 1.525 -0.055 -0.711 -0.616 -0.038 -0.087 RESID 77 (G): -1.340 ----- 0.585 -0.009 ----- 0.143 RESID 78 (L): 2.137 -0.099 -0.379 0.836 -1.468 0.249 RESID 79 (R): -0.619 0.033 -0.742 0.595 1.194 -0.340 RESID 80 (V): -1.742 -0.081 0.413 0.262 0.889 -0.148 RESID 81 (I): -0.189 -0.043 -1.199 0.363 1.313 0.286 RESID 82 (V): -2.199 0.266 -1.008 -1.072 1.699 0.643 RESID 83 (I): -2.082 0.114 -1.566 -0.212 0.793 0.786 RESID 84 (I): -2.547 -0.044 -0.492 0.111 1.796 -0.221 RESID 85 (V): -2.794 0.281 1.366 -1.778 0.322 -0.346 RESID 86 (S): -0.571 -0.438 -1.676 0.928 -2.853 -0.203 RESID 87 (Q): -0.797 0.372 0.246 -1.217 0.311 -0.374 RESID 88 (D): -0.709 0.082 -0.944 -1.685 0.741 0.090 RESID 89 (E): 1.323 -0.014 0.585 -0.090 -0.072 0.202 RESID 90 (E): 0.344 0.144 -0.101 -0.544 0.607 -0.510 RESID 91 (A): 1.637 -0.057 2.111 0.019 -0.348 0.074 RESID 92 (L): -0.351 0.057 -1.241 0.067 0.508 0.708 RESID 93 (R): 2.031 -0.031 -0.300 1.546 0.939 -0.486 RESID 94 (K): -1.543 -0.145 0.392 0.051 0.294 0.561 RESID 95 (G): 0.781 ----- -0.801 0.104 ----- 0.345 RESID 96 (Y): -1.694 -0.043 -0.987 -0.205 0.011 0.169 RESID 97 (E): 0.667 -0.045 -0.496 -0.111 0.520 0.388 RESID 98 (D): -2.826 -0.064 -0.346 -0.239 1.257 0.183 RESID 99 (K): -1.104 -0.317 -0.377 -0.110 -0.272 0.140 RESID 100 (K): 0.036 -0.189 1.275 -0.636 -0.834 0.451 RESID 101 (K): 1.184 -0.031 0.130 -0.021 0.239 -0.274 RESID 102 (K): -0.663 -0.090 0.134 0.042 -0.419 0.032 RESID 103 (G): -0.631 ----- 0.090 0.234 ----- 0.413 RESID 104 (Y): 1.106 0.300 0.043 -0.888 -2.091 -0.441 RESID 105 (D): -2.071 0.074 -0.386 -0.781 0.963 -0.437 RESID 106 (V): -0.364 0.468 -0.955 -1.038 0.809 -0.020 RESID 107 (Y): 1.787 0.054 0.283 -0.228 -0.798 0.288 RESID 108 (T): -3.017 0.136 0.447 -0.678 0.587 0.325 RESID 109 (S): -6.153 0.020 -2.300 1.701 1.016 -0.202 RESID 110 (R): -3.836 0.382 0.130 -1.663 1.204 0.063 RESID 111 (N): -2.632 -0.146 -0.534 -0.592 0.525 -0.169 RESID 112 (E): -0.592 -0.206 -1.172 -0.076 1.171 0.628 RESID 113 (D): 2.766 0.029 0.403 0.386 0.715 -0.346 RESID 114 (E): 0.524 -0.058 0.661 0.367 1.258 0.749 RESID 115 (A): -0.186 -0.014 -0.497 0.205 1.514 0.677 RESID 116 (K): -0.176 -0.268 -0.156 1.319 0.553 0.175 RESID 117 (K): -0.411 -0.021 0.701 0.133 0.035 -0.137 RESID 118 (K): -0.519 -0.013 -0.529 -0.162 -0.355 0.718 RESID 119 (L): 0.264 -0.187 -0.461 -0.058 0.400 0.448 RESID 120 (K): 0.046 -0.172 -0.188 0.699 -0.112 0.279 RESID 121 (E): -1.512 -0.352 -0.115 0.349 -0.116 -0.212 RESID 122 (A): -0.302 -0.223 0.340 0.263 -0.132 0.806 RESID 123 (L): -0.533 -0.211 0.620 0.691 -0.715 0.345 RESID 124 (E): 1.759 -0.096 -0.163 0.065 0.081 0.248 RESID 125 (K): 0.201 0.080 -0.318 -0.759 -0.133 0.651 RESID 126 (S): 2.536 -0.148 -0.740 1.316 -0.621 0.085 RESID 127 (G): -1.266 ----- -0.904 0.327 ----- 0.322 RESID 128 (S): -4.660 0.061 0.716 -2.036 0.494 0.154 RESID 129 (L): -2.630 -0.370 0.756 0.416 -0.644 -0.190 RESID 130 (E): -4.247 -0.198 0.737 0.715 -0.188 0.832 RESID 131 (H): ----- -0.126 -0.484 0.006 0.844 ----- RESID 132 (H): -2.411 -0.436 5.491 2.145 2.052 -0.723 DATA CS_STAT_INFO N RMS: 1.913 ppm Count: 124 Average Difference: 0.504 +/- 1.853 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 140 Average Difference: -0.014 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 131 Average Difference: 0.118 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 0.759 ppm Count: 131 Average Difference: -0.064 +/- 0.760 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 122 Average Difference: -0.176 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 124 Average Difference: -0.123 +/- 0.372 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 111.487 -2.145 RESID 2 (G): C 172.736 172.736 171.722 1.014 RESID 2 (G): CA 45.656 45.656 44.947 0.709 RESID 2 (G): H 8.632 8.632 8.370 0.262 RESID 3 (V): N 123.457 123.457 120.650 2.807 RESID 3 (V): HA 4.981 4.981 4.434 0.547 RESID 3 (V): C 173.780 173.780 174.277 -0.497 RESID 3 (V): CA 60.350 60.350 61.746 -1.396 RESID 3 (V): CB 36.113 36.113 36.311 -0.198 RESID 3 (V): H 7.516 7.516 7.898 -0.382 RESID 4 (V): N 125.375 125.375 126.828 -1.453 RESID 4 (V): HA 4.531 4.531 4.705 -0.174 RESID 4 (V): C 173.185 173.185 175.044 -1.859 RESID 4 (V): CA 60.501 60.501 61.253 -0.752 RESID 4 (V): CB 33.795 33.795 33.134 0.661 RESID 4 (V): H 8.810 8.810 8.622 0.188 RESID 5 (I): N 127.180 127.180 128.643 -1.463 RESID 5 (I): HA 4.869 4.869 4.598 0.271 RESID 5 (I): C 174.303 174.303 175.062 -0.759 RESID 5 (I): CA 59.410 59.410 59.922 -0.512 RESID 5 (I): CB 38.643 38.643 38.430 0.213 RESID 5 (I): H 8.800 8.800 9.008 -0.208 RESID 6 (L): N 129.025 129.025 129.084 -0.059 RESID 6 (L): HA 5.013 5.013 4.920 0.093 RESID 6 (L): C 174.847 174.847 176.318 -1.471 RESID 6 (L): CA 53.468 53.468 53.767 -0.299 RESID 6 (L): CB 44.293 44.293 42.007 2.286 RESID 6 (L): H 9.424 9.424 9.049 0.375 RESID 7 (V): N 123.364 123.364 126.229 -2.865 RESID 7 (V): HA 4.657 4.657 4.407 0.250 RESID 7 (V): C 174.210 174.210 175.186 -0.976 RESID 7 (V): CA 60.827 60.827 61.631 -0.804 RESID 7 (V): CB 32.253 32.253 32.151 0.102 RESID 7 (V): H 8.653 8.653 8.669 -0.016 RESID 8 (L): N 130.560 130.560 131.258 -0.698 RESID 8 (L): HA 5.296 5.296 4.821 0.475 RESID 8 (L): C 175.744 175.744 176.523 -0.779 RESID 8 (L): CA 53.886 53.886 54.015 -0.129 RESID 8 (L): CB 42.496 42.496 41.597 0.899 RESID 8 (L): H 9.069 9.069 8.517 0.552 RESID 9 (T): N 112.810 112.810 115.025 -2.215 RESID 9 (T): HA 4.959 4.959 4.773 0.186 RESID 9 (T): C 174.213 174.213 176.146 -1.933 RESID 9 (T): CA 59.948 59.948 59.769 0.179 RESID 9 (T): CB 70.756 70.756 70.722 0.033 RESID 9 (T): H 8.028 8.028 8.769 -0.741 RESID 10 (G): N 107.740 107.740 110.624 -2.884 RESID 10 (G): C 173.064 173.064 173.579 -0.515 RESID 10 (G): CA 45.430 45.430 46.163 -0.733 RESID 10 (G): H 7.827 7.827 8.960 -1.133 RESID 11 (D): N 119.119 119.119 118.220 0.899 RESID 11 (D): HA 4.853 4.853 4.667 0.186 RESID 11 (D): C 176.118 176.118 175.148 0.970 RESID 11 (D): CA 52.972 52.972 52.600 0.372 RESID 11 (D): CB 43.241 43.241 42.639 0.603 RESID 11 (D): H 7.642 7.642 7.372 0.270 RESID 12 (E): HA 4.100 4.100 4.018 0.082 RESID 12 (E): C 178.508 178.508 178.019 0.489 RESID 12 (E): CA 58.464 58.464 58.996 -0.532 RESID 12 (E): CB 29.333 29.333 29.963 -0.630 RESID 13 (R): N 121.589 121.589 119.325 2.264 RESID 13 (R): HA 4.137 4.137 4.061 0.076 RESID 13 (R): C 179.625 179.625 178.566 1.059 RESID 13 (R): CA 59.418 59.418 58.761 0.657 RESID 13 (R): CB 29.355 29.355 29.748 -0.393 RESID 13 (R): H 8.593 8.593 7.761 0.832 RESID 14 (I): N 119.911 119.911 119.124 0.787 RESID 14 (I): HA 3.650 3.650 4.104 -0.454 RESID 14 (I): C 177.727 177.727 177.796 -0.069 RESID 14 (I): CA 65.158 65.158 64.491 0.667 RESID 14 (I): CB 37.339 37.339 37.636 -0.297 RESID 14 (I): H 7.823 7.823 7.567 0.256 RESID 15 (A): N 121.015 121.015 121.393 -0.378 RESID 15 (A): HA 3.719 3.719 3.902 -0.183 RESID 15 (A): C 178.994 178.994 179.135 -0.141 RESID 15 (A): CA 55.890 55.890 55.111 0.778 RESID 15 (A): CB 17.851 17.851 17.833 0.018 RESID 15 (A): H 7.610 7.610 7.539 0.071 RESID 16 (E): N 117.655 117.655 118.692 -1.037 RESID 16 (E): HA 4.134 4.134 3.742 0.392 RESID 16 (E): C 178.517 178.517 178.556 -0.039 RESID 16 (E): CA 58.279 58.279 59.185 -0.907 RESID 16 (E): CB 29.222 29.222 29.463 -0.241 RESID 16 (E): H 7.808 7.808 7.709 0.099 RESID 17 (E): N 119.648 119.648 118.966 0.682 RESID 17 (E): HA 4.054 4.054 4.021 0.033 RESID 17 (E): C 180.213 180.213 179.258 0.955 RESID 17 (E): CA 59.234 59.234 58.948 0.286 RESID 17 (E): CB 29.152 29.152 29.636 -0.484 RESID 17 (E): H 8.002 8.002 7.483 0.519 RESID 18 (L): N 119.118 119.118 118.570 0.548 RESID 18 (L): HA 4.100 4.100 4.185 -0.085 RESID 18 (L): C 178.233 178.233 178.480 -0.247 RESID 18 (L): CA 57.806 57.806 57.136 0.670 RESID 18 (L): CB 40.871 40.871 41.826 -0.955 RESID 18 (L): H 8.554 8.554 7.920 0.634 RESID 19 (R): N 122.158 122.158 120.209 1.949 RESID 19 (R): HA 3.815 3.815 4.071 -0.256 RESID 19 (R): C 178.686 178.686 178.289 0.397 RESID 19 (R): CA 60.916 60.916 59.732 1.184 RESID 19 (R): CB 29.339 29.339 29.844 -0.505 RESID 19 (R): H 8.274 8.274 7.492 0.782 RESID 20 (K): N 118.130 118.130 117.175 0.955 RESID 20 (K): HA 3.935 3.935 4.331 -0.396 RESID 20 (K): C 179.078 179.078 178.804 0.274 RESID 20 (K): CA 59.753 59.753 58.981 0.772 RESID 20 (K): CB 32.440 32.440 31.752 0.688 RESID 20 (K): H 7.977 7.977 7.641 0.336 RESID 21 (E): N 120.451 120.451 119.834 0.617 RESID 21 (E): HA 4.055 4.055 4.151 -0.096 RESID 21 (E): C 178.995 178.995 179.082 -0.087 RESID 21 (E): CA 59.103 59.103 58.751 0.352 RESID 21 (E): CB 29.163 29.163 29.005 0.158 RESID 21 (E): H 7.813 7.813 7.766 0.047 RESID 22 (V): N 119.654 119.654 119.802 -0.148 RESID 22 (V): HA 3.440 3.440 3.603 -0.163 RESID 22 (V): C 176.428 176.428 178.182 -1.754 RESID 22 (V): CA 67.121 67.121 66.674 0.447 RESID 22 (V): CB 31.452 31.452 31.444 0.008 RESID 22 (V): H 8.146 8.146 7.574 0.572 RESID 23 (Q): N 116.884 116.884 118.037 -1.153 RESID 23 (Q): HA 3.952 3.952 4.173 -0.221 RESID 23 (Q): C 177.429 177.429 178.047 -0.618 RESID 23 (Q): CA 58.767 58.767 58.481 0.286 RESID 23 (Q): CB 28.551 28.551 28.657 -0.106 RESID 23 (Q): H 7.588 7.588 7.722 -0.134 RESID 24 (K): N 116.529 116.529 117.442 -0.913 RESID 24 (K): HA 3.996 3.996 4.170 -0.174 RESID 24 (K): C 177.508 177.508 178.525 -1.017 RESID 24 (K): CA 58.414 58.414 58.294 0.120 RESID 24 (K): CB 32.917 32.917 32.694 0.223 RESID 24 (K): H 7.544 7.544 7.650 -0.106 RESID 25 (H): N 119.657 119.657 118.465 1.192 RESID 25 (H): HA 4.253 4.253 4.352 -0.099 RESID 25 (H): C 175.915 175.915 175.048 0.867 RESID 25 (H): CA 59.442 59.442 58.826 0.616 RESID 25 (H): CB 31.870 31.870 31.066 0.804 RESID 25 (H): H 7.809 7.809 7.952 -0.143 RESID 26 (D): N 113.221 113.221 115.762 -2.541 RESID 26 (D): HA 4.735 4.735 5.027 -0.292 RESID 26 (D): C 173.856 173.856 174.481 -0.625 RESID 26 (D): CA 51.670 51.670 52.162 -0.492 RESID 26 (D): CB 42.366 42.366 42.643 -0.277 RESID 26 (D): H 8.358 8.358 8.273 0.085 RESID 27 (P): HA 4.566 4.566 4.578 -0.012 RESID 27 (P): C 176.845 176.845 176.504 0.341 RESID 27 (P): CA 63.877 63.877 63.856 0.021 RESID 27 (P): CB 32.285 32.285 32.179 0.106 RESID 28 (N): N 115.529 115.529 114.524 1.005 RESID 28 (N): HA 4.672 4.672 4.671 0.001 RESID 28 (N): C 175.632 175.632 175.036 0.596 RESID 28 (N): CA 53.815 53.815 53.783 0.031 RESID 28 (N): CB 39.094 39.094 39.112 -0.018 RESID 28 (N): H 8.570 8.570 7.973 0.597 RESID 29 (V): N 121.867 121.867 120.904 0.963 RESID 29 (V): HA 3.884 3.884 3.833 0.051 RESID 29 (V): C 175.085 175.085 176.000 -0.915 RESID 29 (V): CA 63.175 63.175 63.585 -0.410 RESID 29 (V): CB 31.998 31.998 31.700 0.298 RESID 29 (V): H 7.465 7.465 7.331 0.134 RESID 30 (K): N 130.242 130.242 128.530 1.712 RESID 30 (K): HA 4.434 4.434 4.358 0.076 RESID 30 (K): C 175.093 175.093 176.199 -1.106 RESID 30 (K): CA 55.373 55.373 56.020 -0.647 RESID 30 (K): CB 32.427 32.427 33.134 -0.707 RESID 30 (K): H 9.036 9.036 8.337 0.699 RESID 31 (T): N 113.173 113.173 113.976 -0.803 RESID 31 (T): HA 5.688 5.688 5.533 0.155 RESID 31 (T): C 174.708 174.708 173.799 0.909 RESID 31 (T): CA 58.537 58.537 60.011 -1.474 RESID 31 (T): CB 71.419 71.419 70.404 1.015 RESID 31 (T): H 8.185 8.185 8.323 -0.138 RESID 32 (V): N 122.168 122.168 126.143 -3.975 RESID 32 (V): HA 4.895 4.895 4.729 0.166 RESID 32 (V): C 173.388 173.388 174.161 -0.773 RESID 32 (V): CA 58.733 58.733 58.800 -0.067 RESID 32 (V): CB 33.904 33.904 34.014 -0.110 RESID 32 (V): H 8.968 8.968 8.637 0.331 RESID 33 (P): HA 4.974 4.974 4.893 0.081 RESID 33 (P): C 177.848 177.848 177.895 -0.047 RESID 33 (P): CA 62.342 62.342 62.312 0.030 RESID 33 (P): CB 33.021 33.021 32.691 0.330 RESID 34 (T): N 114.266 114.266 109.481 4.785 RESID 34 (T): HA 4.118 4.118 4.061 0.057 RESID 34 (T): C 176.879 176.879 176.216 0.663 RESID 34 (T): CA 64.607 64.607 65.226 -0.619 RESID 34 (T): CB 68.311 68.311 69.014 -0.703 RESID 34 (T): H 9.033 9.033 8.299 0.734 RESID 35 (K): HA 4.245 4.245 4.128 0.117 RESID 35 (K): C 176.639 176.639 177.468 -0.829 RESID 35 (K): CA 58.134 58.134 58.376 -0.242 RESID 35 (K): CB 32.303 32.303 32.078 0.225 RESID 36 (D): N 120.993 120.993 120.257 0.736 RESID 36 (D): HA 5.015 5.015 4.845 0.170 RESID 36 (D): C 176.202 176.202 176.117 0.085 RESID 36 (D): CA 53.436 53.436 53.470 -0.034 RESID 36 (D): CB 41.110 41.110 40.549 0.561 RESID 36 (D): H 7.726 7.726 7.722 0.004 RESID 37 (K): HA 3.988 3.988 3.902 0.086 RESID 37 (K): C 177.948 177.948 177.868 0.080 RESID 37 (K): CA 59.308 59.308 59.701 -0.393 RESID 37 (K): CB 32.848 32.848 32.413 0.436 RESID 38 (E): N 119.141 119.141 118.081 1.060 RESID 38 (E): HA 4.250 4.250 4.008 0.242 RESID 38 (E): C 178.054 178.054 178.581 -0.527 RESID 38 (E): CA 58.502 58.502 58.761 -0.260 RESID 38 (E): CB 29.207 29.207 29.022 0.185 RESID 38 (E): H 8.883 8.883 8.781 0.102 RESID 39 (K): N 118.440 118.440 119.460 -1.020 RESID 39 (K): HA 4.507 4.507 4.099 0.408 RESID 39 (K): C 177.126 177.126 178.753 -1.627 RESID 39 (K): CA 56.307 56.307 58.652 -2.345 RESID 39 (K): CB 32.424 32.424 32.015 0.409 RESID 39 (K): H 8.064 8.064 8.021 0.043 RESID 40 (V): N 118.130 118.130 119.923 -1.793 RESID 40 (V): HA 3.395 3.395 3.522 -0.127 RESID 40 (V): C 176.934 176.934 177.172 -0.238 RESID 40 (V): CA 67.621 67.621 67.010 0.612 RESID 40 (V): CB 31.655 31.655 31.213 0.442 RESID 40 (V): H 7.308 7.308 8.018 -0.710 RESID 41 (K): N 118.555 118.555 119.070 -0.515 RESID 41 (K): HA 3.643 3.643 3.523 0.120 RESID 41 (K): C 178.363 178.363 178.224 0.139 RESID 41 (K): CA 61.287 61.287 59.816 1.471 RESID 41 (K): CB 31.454 31.454 31.716 -0.262 RESID 41 (K): H 8.150 8.150 7.853 0.297 RESID 42 (E): N 119.454 119.454 117.742 1.712 RESID 42 (E): HA 4.098 4.098 4.097 0.001 RESID 42 (E): C 179.552 179.552 179.134 0.418 RESID 42 (E): CA 59.256 59.256 58.936 0.320 RESID 42 (E): CB 29.594 29.594 28.897 0.697 RESID 42 (E): H 8.067 8.067 7.541 0.526 RESID 43 (E): N 118.427 118.427 119.696 -1.269 RESID 43 (E): HA 4.295 4.295 4.124 0.171 RESID 43 (E): C 180.076 180.076 179.360 0.716 RESID 43 (E): CA 58.455 58.455 59.013 -0.557 RESID 43 (E): CB 28.645 28.645 29.374 -0.729 RESID 43 (E): H 8.189 8.189 8.151 0.038 RESID 44 (I): N 122.905 122.905 120.000 2.905 RESID 44 (I): HA 3.635 3.635 3.696 -0.061 RESID 44 (I): C 176.828 176.828 177.788 -0.960 RESID 44 (I): CA 66.397 66.397 65.558 0.839 RESID 44 (I): CB 37.539 37.539 37.967 -0.428 RESID 44 (I): H 8.734 8.734 8.462 0.272 RESID 45 (E): N 120.098 120.098 121.390 -1.292 RESID 45 (E): HA 4.139 4.139 4.008 0.131 RESID 45 (E): C 178.930 178.930 178.860 0.070 RESID 45 (E): CA 59.489 59.489 59.740 -0.251 RESID 45 (E): CB 29.148 29.148 29.611 -0.463 RESID 45 (E): H 8.099 8.099 7.858 0.241 RESID 46 (K): N 118.360 118.360 118.446 -0.086 RESID 46 (K): HA 4.009 4.009 4.105 -0.096 RESID 46 (K): C 178.775 178.775 178.971 -0.196 RESID 46 (K): CA 59.902 59.902 58.317 1.585 RESID 46 (K): CB 32.702 32.702 31.682 1.020 RESID 46 (K): H 7.854 7.854 7.935 -0.081 RESID 47 (A): N 122.551 122.551 122.279 0.272 RESID 47 (A): HA 4.128 4.128 4.014 0.114 RESID 47 (A): C 180.095 180.095 179.148 0.947 RESID 47 (A): CA 55.403 55.403 55.200 0.203 RESID 47 (A): CB 17.705 17.705 18.343 -0.638 RESID 47 (A): H 8.135 8.135 8.172 -0.037 RESID 48 (R): N 118.945 118.945 118.917 0.028 RESID 48 (R): HA 4.057 4.057 4.282 -0.225 RESID 48 (R): C 179.960 179.960 178.650 1.310 RESID 48 (R): CA 59.287 59.287 58.903 0.384 RESID 48 (R): CB 29.452 29.452 30.378 -0.926 RESID 48 (R): H 8.655 8.655 8.034 0.621 RESID 49 (K): N 119.557 119.557 119.063 0.494 RESID 49 (K): HA 4.057 4.057 4.130 -0.073 RESID 49 (K): C 178.288 178.288 178.716 -0.428 RESID 49 (K): CA 58.970 58.970 58.499 0.471 RESID 49 (K): CB 32.653 32.653 32.342 0.311 RESID 49 (K): H 8.058 8.058 7.716 0.342 RESID 50 (Q): N 115.215 115.215 115.394 -0.179 RESID 50 (Q): HA 4.377 4.377 4.382 -0.005 RESID 50 (Q): C 176.439 176.439 176.122 0.317 RESID 50 (Q): CA 55.973 55.973 55.753 0.220 RESID 50 (Q): CB 29.808 29.808 29.712 0.096 RESID 50 (Q): H 7.938 7.938 7.966 -0.028 RESID 51 (G): N 109.413 109.413 107.676 1.737 RESID 51 (G): C 174.570 174.570 173.910 0.660 RESID 51 (G): CA 46.595 46.595 45.660 0.935 RESID 51 (G): H 8.070 8.070 7.624 0.446 RESID 52 (R): N 119.414 119.414 118.894 0.520 RESID 52 (R): HA 4.902 4.902 4.733 0.169 RESID 52 (R): C 173.093 173.093 174.036 -0.943 RESID 52 (R): CA 52.977 52.977 52.579 0.398 RESID 52 (R): CB 32.410 32.410 32.871 -0.461 RESID 52 (R): H 7.950 7.950 7.956 -0.006 RESID 53 (P): HA 5.074 5.074 5.095 -0.021 RESID 53 (P): C 174.179 174.179 175.952 -1.773 RESID 53 (P): CA 61.977 61.977 62.483 -0.506 RESID 53 (P): CB 32.534 32.534 32.891 -0.356 RESID 54 (I): N 115.161 115.161 117.764 -2.603 RESID 54 (I): HA 4.958 4.958 4.711 0.247 RESID 54 (I): C 172.097 172.097 173.350 -1.253 RESID 54 (I): CA 58.773 58.773 60.291 -1.518 RESID 54 (I): CB 41.735 41.735 42.003 -0.268 RESID 54 (I): H 7.718 7.718 8.274 -0.556 RESID 55 (V): N 126.019 126.019 127.881 -1.862 RESID 55 (V): HA 4.880 4.880 4.696 0.184 RESID 55 (V): C 173.844 173.844 174.566 -0.722 RESID 55 (V): CA 60.293 60.293 60.529 -0.236 RESID 55 (V): CB 33.268 33.268 33.288 -0.020 RESID 55 (V): H 8.352 8.352 8.837 -0.485 RESID 56 (V): N 127.584 127.584 126.706 0.878 RESID 56 (V): HA 4.441 4.441 4.411 0.030 RESID 56 (V): C 173.968 173.968 174.701 -0.733 RESID 56 (V): CA 60.543 60.543 60.979 -0.436 RESID 56 (V): CB 34.380 34.380 33.470 0.910 RESID 56 (V): H 9.291 9.291 8.507 0.784 RESID 57 (F): N 125.432 125.432 127.483 -2.051 RESID 57 (F): HA 4.930 4.930 5.002 -0.072 RESID 57 (F): C 174.987 174.987 174.797 0.190 RESID 57 (F): CA 58.208 58.208 56.994 1.214 RESID 57 (F): CB 39.886 39.886 39.576 0.310 RESID 57 (F): H 8.585 8.585 8.817 -0.232 RESID 58 (V): N 123.763 123.763 121.643 2.120 RESID 58 (V): HA 4.202 4.202 4.378 -0.176 RESID 58 (V): C 174.791 174.791 175.013 -0.222 RESID 58 (V): CA 60.881 60.881 59.949 0.932 RESID 58 (V): CB 34.712 34.712 35.015 -0.303 RESID 58 (V): H 9.008 9.008 8.666 0.342 RESID 59 (R): N 127.924 127.924 122.840 5.084 RESID 59 (R): HA 4.582 4.582 5.057 -0.475 RESID 59 (R): C 177.755 177.755 177.486 0.269 RESID 59 (R): CA 56.538 56.538 55.529 1.009 RESID 59 (R): CB 30.513 30.513 32.361 -1.848 RESID 59 (R): H 8.820 8.820 8.559 0.261 RESID 60 (G): N 110.441 110.441 108.363 2.078 RESID 60 (G): C 174.818 174.818 173.940 0.878 RESID 60 (G): CA 46.988 46.988 45.538 1.450 RESID 60 (G): H 8.200 8.200 8.515 -0.315 RESID 61 (G): N 109.411 109.411 110.856 -1.445 RESID 61 (G): C 174.550 174.550 174.475 0.075 RESID 61 (G): CA 45.431 45.431 46.235 -0.804 RESID 61 (G): H 7.995 7.995 7.976 0.019 RESID 62 (D): N 122.920 122.920 121.453 1.467 RESID 62 (D): HA 5.021 5.021 4.673 0.348 RESID 62 (D): C 176.247 176.247 176.426 -0.179 RESID 62 (D): CA 52.527 52.527 54.449 -1.922 RESID 62 (D): CB 39.815 39.815 40.498 -0.684 RESID 62 (D): H 8.090 8.090 7.847 0.243 RESID 63 (D): N 121.058 121.058 120.283 0.775 RESID 63 (D): HA 4.266 4.266 4.279 -0.013 RESID 63 (D): C 178.418 178.418 177.957 0.461 RESID 63 (D): CA 57.341 57.341 57.535 -0.195 RESID 63 (D): CB 41.572 41.572 41.082 0.490 RESID 63 (D): H 8.023 8.023 8.669 -0.646 RESID 64 (E): N 119.564 119.564 118.419 1.145 RESID 64 (E): HA 4.051 4.051 4.035 0.016 RESID 64 (E): C 178.321 178.321 179.090 -0.769 RESID 64 (E): CA 59.382 59.382 58.915 0.467 RESID 64 (E): CB 29.044 29.044 29.515 -0.471 RESID 64 (E): H 8.760 8.760 8.396 0.364 RESID 65 (R): N 119.839 119.839 119.283 0.556 RESID 65 (R): HA 4.196 4.196 4.203 -0.007 RESID 65 (R): C 178.305 178.305 178.314 -0.009 RESID 65 (R): CA 59.052 59.052 58.615 0.437 RESID 65 (R): CB 30.637 30.637 30.264 0.373 RESID 65 (R): H 7.643 7.643 7.587 0.056 RESID 66 (A): N 118.984 118.984 122.340 -3.356 RESID 66 (A): HA 3.866 3.866 4.145 -0.279 RESID 66 (A): C 178.638 178.638 179.332 -0.694 RESID 66 (A): CA 55.466 55.466 55.115 0.351 RESID 66 (A): CB 18.361 18.361 18.263 0.098 RESID 66 (A): H 7.782 7.782 8.052 -0.270 RESID 67 (K): N 117.711 117.711 117.448 0.263 RESID 67 (K): HA 4.019 4.019 4.066 -0.047 RESID 67 (K): C 178.363 178.363 178.702 -0.339 RESID 67 (K): CA 59.573 59.573 59.546 0.027 RESID 67 (K): CB 32.224 32.224 32.060 0.164 RESID 67 (K): H 8.010 8.010 8.254 -0.244 RESID 68 (D): N 119.581 119.581 121.165 -1.584 RESID 68 (D): HA 4.414 4.414 4.547 -0.133 RESID 68 (D): C 179.235 179.235 178.671 0.564 RESID 68 (D): CA 57.494 57.494 57.732 -0.238 RESID 68 (D): CB 41.387 41.387 40.698 0.689 RESID 68 (D): H 7.999 7.999 7.737 0.262 RESID 69 (I): N 119.307 119.307 120.922 -1.615 RESID 69 (I): HA 3.593 3.593 3.614 -0.021 RESID 69 (I): C 176.927 176.927 177.845 -0.918 RESID 69 (I): CA 65.226 65.226 65.611 -0.385 RESID 69 (I): CB 37.863 37.863 37.825 0.038 RESID 69 (I): H 8.283 8.283 8.039 0.244 RESID 70 (A): N 121.395 121.395 122.086 -0.691 RESID 70 (A): HA 3.732 3.732 3.835 -0.103 RESID 70 (A): C 178.770 178.770 179.252 -0.482 RESID 70 (A): CA 55.541 55.541 55.302 0.239 RESID 70 (A): CB 18.144 18.144 17.986 0.158 RESID 70 (A): H 8.200 8.200 8.131 0.069 RESID 71 (E): N 116.210 116.210 119.793 -3.583 RESID 71 (E): HA 4.146 4.146 4.214 -0.068 RESID 71 (E): C 179.215 179.215 178.813 0.402 RESID 71 (E): CA 59.433 59.433 58.959 0.473 RESID 71 (E): CB 29.584 29.584 29.917 -0.333 RESID 71 (E): H 8.402 8.402 8.010 0.392 RESID 72 (Y): N 121.372 121.372 121.154 0.218 RESID 72 (Y): HA 4.202 4.202 4.126 0.076 RESID 72 (Y): C 176.699 176.699 177.297 -0.598 RESID 72 (Y): CA 61.306 61.306 61.631 -0.325 RESID 72 (Y): CB 38.239 38.239 38.400 -0.161 RESID 72 (Y): H 8.031 8.031 8.068 -0.037 RESID 73 (A): N 119.994 119.994 120.135 -0.141 RESID 73 (A): HA 3.611 3.611 3.721 -0.110 RESID 73 (A): C 178.786 178.786 178.813 -0.027 RESID 73 (A): CA 55.171 55.171 55.216 -0.045 RESID 73 (A): CB 18.501 18.501 17.960 0.541 RESID 73 (A): H 8.588 8.588 8.137 0.451 RESID 74 (Q): N 116.775 116.775 118.632 -1.857 RESID 74 (Q): HA 4.307 4.307 4.072 0.235 RESID 74 (Q): C 180.672 180.672 179.122 1.550 RESID 74 (Q): CA 59.176 59.176 58.649 0.527 RESID 74 (Q): CB 29.197 29.197 28.851 0.346 RESID 74 (Q): H 8.382 8.382 8.008 0.374 RESID 75 (K): N 122.969 122.969 119.853 3.116 RESID 75 (K): HA 4.056 4.056 3.962 0.094 RESID 75 (K): C 178.547 178.547 178.292 0.255 RESID 75 (K): CA 59.227 59.227 58.813 0.414 RESID 75 (K): CB 31.763 31.763 32.076 -0.313 RESID 75 (K): H 8.248 8.248 7.734 0.514 RESID 76 (E): N 117.058 117.058 114.229 2.829 RESID 76 (E): HA 4.095 4.095 4.073 0.022 RESID 76 (E): C 176.070 176.070 176.754 -0.684 RESID 76 (E): CA 55.858 55.858 56.221 -0.362 RESID 76 (E): CB 29.798 29.798 29.758 0.040 RESID 76 (E): H 7.522 7.522 7.456 0.066 RESID 77 (G): N 106.537 106.537 106.949 -0.412 RESID 77 (G): C 174.570 174.570 174.442 0.128 RESID 77 (G): CA 45.479 45.479 45.646 -0.167 RESID 77 (G): H 7.797 7.797 7.545 0.252 RESID 78 (L): N 121.257 121.257 119.291 1.966 RESID 78 (L): HA 4.406 4.406 4.538 -0.132 RESID 78 (L): C 176.139 176.139 176.533 -0.394 RESID 78 (L): CA 54.304 54.304 53.664 0.640 RESID 78 (L): CB 42.112 42.112 42.886 -0.774 RESID 78 (L): H 8.008 8.008 7.606 0.402 RESID 79 (R): N 121.135 121.135 123.731 -2.596 RESID 79 (R): HA 4.404 4.404 4.212 0.192 RESID 79 (R): C 174.598 174.598 174.969 -0.371 RESID 79 (R): CA 55.884 55.884 55.031 0.853 RESID 79 (R): CB 31.367 31.367 29.889 1.478 RESID 79 (R): H 8.062 8.062 8.051 0.011 RESID 80 (V): N 123.517 123.517 127.440 -3.923 RESID 80 (V): HA 4.765 4.765 4.725 0.040 RESID 80 (V): C 175.373 175.373 175.190 0.183 RESID 80 (V): CA 61.637 61.637 61.015 0.622 RESID 80 (V): CB 34.003 34.003 31.853 2.150 RESID 80 (V): H 8.377 8.377 8.339 0.038 RESID 81 (I): N 129.083 129.083 128.363 0.720 RESID 81 (I): HA 4.883 4.883 4.772 0.111 RESID 81 (I): C 173.899 173.899 174.703 -0.804 RESID 81 (I): CA 59.726 59.726 59.744 -0.018 RESID 81 (I): CB 41.082 41.082 40.989 0.093 RESID 81 (I): H 8.812 8.812 8.609 0.203 RESID 82 (V): N 126.531 126.531 126.538 -0.007 RESID 82 (V): HA 4.987 4.987 4.976 0.011 RESID 82 (V): C 174.164 174.164 174.786 -0.622 RESID 82 (V): CA 60.324 60.324 61.208 -0.883 RESID 82 (V): CB 34.417 34.417 34.478 -0.061 RESID 82 (V): H 9.085 9.085 8.366 0.719 RESID 83 (I): N 127.143 127.143 127.972 -0.829 RESID 83 (I): HA 4.904 4.904 4.972 -0.068 RESID 83 (I): C 174.044 174.044 175.474 -1.430 RESID 83 (I): CA 60.016 60.016 60.217 -0.201 RESID 83 (I): CB 39.816 39.816 39.572 0.244 RESID 83 (I): H 9.391 9.391 8.731 0.660 RESID 84 (I): N 126.750 126.750 128.809 -2.059 RESID 84 (I): HA 4.446 4.446 4.940 -0.494 RESID 84 (I): C 174.788 174.788 175.353 -0.565 RESID 84 (I): CA 61.052 61.052 60.526 0.526 RESID 84 (I): CB 40.032 40.032 39.558 0.474 RESID 84 (I): H 8.714 8.714 8.725 -0.011 RESID 85 (V): N 127.160 127.160 127.941 -0.781 RESID 85 (V): HA 4.979 4.979 4.981 -0.002 RESID 85 (V): C 176.539 176.539 174.724 1.815 RESID 85 (V): CA 60.062 60.062 61.268 -1.206 RESID 85 (V): CB 31.874 31.874 32.129 -0.255 RESID 85 (V): H 8.464 8.464 8.766 -0.302 RESID 86 (S): N 121.723 121.723 120.101 1.622 RESID 86 (S): HA 4.490 4.490 4.904 -0.414 RESID 86 (S): C 172.447 172.447 173.539 -1.092 RESID 86 (S): CA 58.131 58.131 57.427 0.704 RESID 86 (S): CB 64.121 64.121 65.299 -1.178 RESID 86 (S): H 8.725 8.725 8.815 -0.090 RESID 87 (Q): N 121.657 121.657 121.638 0.019 RESID 87 (Q): HA 4.569 4.569 4.281 0.288 RESID 87 (Q): C 175.732 175.732 175.881 -0.149 RESID 87 (Q): CA 56.426 56.426 56.824 -0.398 RESID 87 (Q): CB 29.119 29.119 29.143 -0.024 RESID 87 (Q): H 8.516 8.516 8.793 -0.277 RESID 88 (D): N 121.146 121.146 122.887 -1.741 RESID 88 (D): HA 4.700 4.700 4.607 0.093 RESID 88 (D): C 175.752 175.752 176.708 -0.956 RESID 88 (D): CA 53.079 53.079 54.797 -1.718 RESID 88 (D): CB 41.203 41.203 40.646 0.557 RESID 88 (D): H 8.459 8.459 7.662 0.797 RESID 89 (E): N 125.736 125.736 125.274 0.462 RESID 89 (E): HA 3.934 3.934 3.859 0.075 RESID 89 (E): C 178.820 178.820 178.369 0.451 RESID 89 (E): CA 59.544 59.544 60.000 -0.456 RESID 89 (E): CB 29.627 29.627 29.395 0.232 RESID 89 (E): H 8.840 8.840 8.812 0.028 RESID 90 (E): N 119.813 119.813 118.932 0.881 RESID 90 (E): HA 4.236 4.236 4.052 0.184 RESID 90 (E): C 178.385 178.385 178.415 -0.030 RESID 90 (E): CA 58.807 58.807 59.554 -0.747 RESID 90 (E): CB 29.177 29.177 28.944 0.233 RESID 90 (E): H 8.300 8.300 8.748 -0.448 RESID 91 (A): N 123.211 123.211 121.582 1.629 RESID 91 (A): HA 4.131 4.131 4.201 -0.070 RESID 91 (A): C 181.895 181.895 179.774 2.121 RESID 91 (A): CA 54.700 54.700 54.387 0.313 RESID 91 (A): CB 17.881 17.881 18.225 -0.344 RESID 91 (A): H 7.670 7.670 8.034 -0.364 RESID 92 (L): N 118.903 118.903 119.142 -0.239 RESID 92 (L): HA 4.005 4.005 3.883 0.122 RESID 92 (L): C 177.951 177.951 179.251 -1.300 RESID 92 (L): CA 57.950 57.950 58.075 -0.125 RESID 92 (L): CB 42.182 42.182 41.718 0.464 RESID 92 (L): H 8.190 8.190 8.074 0.116 RESID 93 (R): N 118.916 118.916 117.710 1.206 RESID 93 (R): HA 4.098 4.098 4.113 -0.015 RESID 93 (R): C 178.775 178.775 178.999 -0.224 RESID 93 (R): CA 59.342 59.342 59.614 -0.272 RESID 93 (R): CB 30.145 30.145 30.046 0.099 RESID 93 (R): H 7.868 7.868 8.070 -0.202 RESID 94 (K): N 118.989 118.989 119.635 -0.646 RESID 94 (K): HA 4.057 4.057 4.150 -0.093 RESID 94 (K): C 179.270 179.270 179.063 0.207 RESID 94 (K): CA 59.235 59.235 58.868 0.367 RESID 94 (K): CB 32.434 32.434 31.780 0.654 RESID 94 (K): H 8.236 8.236 7.640 0.596 RESID 95 (G): N 107.084 107.084 106.790 0.294 RESID 95 (G): C 175.285 175.285 175.940 -0.655 RESID 95 (G): CA 47.045 47.045 46.619 0.426 RESID 95 (G): H 8.296 8.296 7.765 0.531 RESID 96 (Y): N 121.591 121.591 123.389 -1.798 RESID 96 (Y): HA 4.046 4.046 4.072 -0.026 RESID 96 (Y): C 176.428 176.428 177.390 -0.962 RESID 96 (Y): CA 61.444 61.444 61.249 0.195 RESID 96 (Y): CB 38.590 38.590 38.494 0.096 RESID 96 (Y): H 8.372 8.372 8.163 0.209 RESID 97 (E): N 117.883 117.883 117.121 0.762 RESID 97 (E): HA 3.831 3.831 3.681 0.150 RESID 97 (E): C 178.775 178.775 178.929 -0.154 RESID 97 (E): CA 59.249 59.249 59.385 -0.136 RESID 97 (E): CB 29.542 29.542 28.993 0.549 RESID 97 (E): H 8.205 8.205 8.127 0.078 RESID 98 (D): N 117.644 117.644 119.935 -2.291 RESID 98 (D): HA 4.345 4.345 4.339 0.006 RESID 98 (D): C 177.978 177.978 178.694 -0.716 RESID 98 (D): CA 57.113 57.113 57.071 0.042 RESID 98 (D): CB 41.991 41.991 40.931 1.060 RESID 98 (D): H 8.139 8.139 7.804 0.335 RESID 99 (K): N 116.691 116.691 118.273 -1.582 RESID 99 (K): HA 4.024 4.024 4.103 -0.079 RESID 99 (K): C 178.061 178.061 178.719 -0.658 RESID 99 (K): CA 58.006 58.006 58.223 -0.217 RESID 99 (K): CB 32.376 32.376 32.483 -0.107 RESID 99 (K): H 7.886 7.886 7.817 0.069 RESID 100 (K): N 120.645 120.645 120.824 -0.179 RESID 100 (K): HA 4.074 4.074 4.177 -0.103 RESID 100 (K): C 180.486 180.486 179.279 1.207 RESID 100 (K): CA 58.183 58.183 58.867 -0.684 RESID 100 (K): CB 31.366 31.366 31.987 -0.621 RESID 100 (K): H 8.395 8.395 7.803 0.592 RESID 101 (K): N 119.297 119.297 118.187 1.110 RESID 101 (K): HA 4.082 4.082 4.071 0.011 RESID 101 (K): C 177.669 177.669 177.390 0.279 RESID 101 (K): CA 58.466 58.466 58.136 0.330 RESID 101 (K): CB 32.245 32.245 32.362 -0.117 RESID 101 (K): H 7.713 7.713 7.845 -0.132 RESID 102 (K): N 116.847 116.847 117.536 -0.689 RESID 102 (K): HA 4.093 4.093 4.151 -0.058 RESID 102 (K): C 176.357 176.357 176.242 0.115 RESID 102 (K): CA 55.789 55.789 55.303 0.486 RESID 102 (K): CB 32.003 32.003 32.136 -0.133 RESID 102 (K): H 7.124 7.124 7.107 0.017 RESID 103 (G): N 105.781 105.781 106.714 -0.933 RESID 103 (G): C 174.378 174.378 173.869 0.509 RESID 103 (G): CA 45.054 45.054 45.043 0.011 RESID 103 (G): H 7.771 7.771 7.550 0.221 RESID 104 (Y): N 119.257 119.257 118.170 1.087 RESID 104 (Y): HA 4.938 4.938 5.101 -0.163 RESID 104 (Y): C 175.223 175.223 175.134 0.089 RESID 104 (Y): CA 54.451 54.451 54.603 -0.152 RESID 104 (Y): CB 37.745 37.745 39.752 -2.007 RESID 104 (Y): H 6.914 6.914 7.250 -0.336 RESID 105 (D): N 122.574 122.574 124.237 -1.663 RESID 105 (D): HA 4.781 4.781 4.655 0.126 RESID 105 (D): C 174.818 174.818 175.059 -0.241 RESID 105 (D): CA 54.215 54.215 54.597 -0.382 RESID 105 (D): CB 41.801 41.801 40.668 1.133 RESID 105 (D): H 8.223 8.223 8.424 -0.201 RESID 106 (V): N 121.990 121.990 122.515 -0.525 RESID 106 (V): HA 5.257 5.257 4.941 0.316 RESID 106 (V): C 173.835 173.835 175.631 -1.796 RESID 106 (V): CA 60.042 60.042 60.461 -0.419 RESID 106 (V): CB 34.379 34.379 33.140 1.239 RESID 106 (V): H 7.876 7.876 7.955 -0.079 RESID 107 (Y): N 125.444 125.444 125.219 0.225 RESID 107 (Y): HA 5.007 5.007 4.928 0.079 RESID 107 (Y): C 174.765 174.765 174.886 -0.121 RESID 107 (Y): CA 56.065 56.065 56.541 -0.476 RESID 107 (Y): CB 41.889 41.889 42.055 -0.166 RESID 107 (Y): H 9.400 9.400 9.238 0.162 RESID 108 (T): N 111.100 111.100 114.736 -3.636 RESID 108 (T): HA 5.212 5.212 5.063 0.149 RESID 108 (T): C 174.350 174.350 174.278 0.072 RESID 108 (T): CA 59.514 59.514 60.355 -0.841 RESID 108 (T): CB 70.911 70.911 70.304 0.607 RESID 108 (T): H 8.801 8.801 8.532 0.269 RESID 109 (S): N 114.650 114.650 121.496 -6.846 RESID 109 (S): HA 4.901 4.901 4.952 -0.051 RESID 109 (S): C 172.399 172.399 174.555 -2.156 RESID 109 (S): CA 57.974 57.974 56.463 1.511 RESID 109 (S): CB 67.764 67.764 66.596 1.169 RESID 109 (S): H 8.565 8.565 8.919 -0.354 RESID 110 (R): N 119.807 119.807 122.739 -2.932 RESID 110 (R): HA 5.009 5.009 4.709 0.300 RESID 110 (R): C 175.995 175.995 176.116 -0.121 RESID 110 (R): CA 56.009 56.009 56.672 -0.663 RESID 110 (R): CB 31.817 31.817 30.298 1.519 RESID 110 (R): H 8.948 8.948 9.034 -0.086 RESID 111 (N): N 110.690 110.690 113.069 -2.379 RESID 111 (N): HA 4.633 4.633 4.807 -0.174 RESID 111 (N): C 174.460 174.460 174.798 -0.338 RESID 111 (N): CA 51.370 51.370 52.325 -0.955 RESID 111 (N): CB 40.117 40.117 39.288 0.829 RESID 111 (N): H 7.426 7.426 7.561 -0.135 RESID 112 (E): N 119.451 119.451 119.278 0.173 RESID 112 (E): HA 3.808 3.808 4.011 -0.203 RESID 112 (E): C 176.445 176.445 177.316 -0.871 RESID 112 (E): CA 60.193 60.193 59.824 0.369 RESID 112 (E): CB 30.606 30.606 29.526 1.080 RESID 112 (E): H 9.529 9.529 8.739 0.790 RESID 113 (D): N 120.739 120.739 118.999 1.740 RESID 113 (D): HA 4.369 4.369 4.427 -0.058 RESID 113 (D): C 179.043 179.043 178.630 0.413 RESID 113 (D): CA 58.105 58.105 57.553 0.552 RESID 113 (D): CB 40.947 40.947 40.514 0.433 RESID 113 (D): H 8.256 8.256 8.397 -0.141 RESID 114 (E): N 119.817 119.817 120.170 -0.353 RESID 114 (E): HA 4.050 4.050 4.001 0.049 RESID 114 (E): C 178.770 178.770 178.753 0.017 RESID 114 (E): CA 59.240 59.240 58.887 0.353 RESID 114 (E): CB 30.656 30.656 29.186 1.470 RESID 114 (E): H 8.577 8.577 7.792 0.785 RESID 115 (A): N 121.470 121.470 121.882 -0.412 RESID 115 (A): HA 4.055 4.055 4.029 0.026 RESID 115 (A): C 178.962 178.962 179.180 -0.218 RESID 115 (A): CA 55.213 55.213 55.135 0.079 RESID 115 (A): CB 19.857 19.857 18.289 1.568 RESID 115 (A): H 8.358 8.358 7.983 0.375 RESID 116 (K): N 117.285 117.285 118.920 -1.635 RESID 116 (K): HA 3.658 3.658 4.032 -0.374 RESID 116 (K): C 178.583 178.583 178.649 -0.066 RESID 116 (K): CA 60.917 60.917 59.494 1.423 RESID 116 (K): CB 32.811 32.811 32.417 0.394 RESID 116 (K): H 8.350 8.350 8.078 0.272 RESID 117 (K): N 118.433 118.433 118.513 -0.080 RESID 117 (K): HA 3.986 3.986 4.080 -0.094 RESID 117 (K): C 179.380 179.380 179.011 0.369 RESID 117 (K): CA 59.605 59.605 59.214 0.391 RESID 117 (K): CB 32.382 32.382 32.156 0.226 RESID 117 (K): H 7.345 7.345 7.811 -0.466 RESID 118 (K): N 118.166 118.166 119.261 -1.095 RESID 118 (K): HA 3.939 3.939 3.928 0.011 RESID 118 (K): C 178.088 178.088 179.022 -0.934 RESID 118 (K): CA 57.556 57.556 57.778 -0.222 RESID 118 (K): CB 31.140 31.140 31.489 -0.349 RESID 118 (K): H 8.130 8.130 7.559 0.571 RESID 119 (L): N 120.654 120.654 121.186 -0.532 RESID 119 (L): HA 3.784 3.784 4.014 -0.230 RESID 119 (L): C 177.567 177.567 178.170 -0.603 RESID 119 (L): CA 57.914 57.914 57.766 0.148 RESID 119 (L): CB 42.174 42.174 41.783 0.391 RESID 119 (L): H 8.592 8.592 7.898 0.694 RESID 120 (K): N 118.314 118.314 118.411 -0.097 RESID 120 (K): HA 3.545 3.545 3.747 -0.202 RESID 120 (K): C 178.624 178.624 179.013 -0.389 RESID 120 (K): CA 60.290 60.290 59.668 0.622 RESID 120 (K): CB 31.764 31.764 32.245 -0.481 RESID 120 (K): H 7.753 7.753 7.534 0.219 RESID 121 (E): N 118.446 118.446 119.624 -1.178 RESID 121 (E): HA 4.006 4.006 4.262 -0.256 RESID 121 (E): C 178.744 178.744 178.710 0.034 RESID 121 (E): CA 59.539 59.539 59.062 0.478 RESID 121 (E): CB 29.363 29.363 29.390 -0.027 RESID 121 (E): H 7.777 7.777 8.005 -0.228 RESID 122 (A): N 121.333 121.333 121.560 -0.227 RESID 122 (A): HA 3.956 3.956 4.186 -0.231 RESID 122 (A): C 179.973 179.973 179.282 0.691 RESID 122 (A): CA 54.960 54.960 54.750 0.210 RESID 122 (A): CB 18.428 18.428 18.573 -0.145 RESID 122 (A): H 8.229 8.229 7.572 0.657 RESID 123 (L): N 118.790 118.790 118.043 0.747 RESID 123 (L): HA 3.780 3.780 4.088 -0.308 RESID 123 (L): C 179.703 179.703 179.708 -0.005 RESID 123 (L): CA 57.889 57.889 56.680 1.209 RESID 123 (L): CB 40.852 40.852 41.504 -0.652 RESID 123 (L): H 8.177 8.177 7.569 0.608 RESID 124 (E): N 120.881 120.881 119.217 1.664 RESID 124 (E): HA 4.144 4.144 4.043 0.101 RESID 124 (E): C 179.732 179.732 178.452 1.280 RESID 124 (E): CA 59.439 59.439 59.318 0.121 RESID 124 (E): CB 29.520 29.520 29.238 0.282 RESID 124 (E): H 8.393 8.393 8.081 0.312 RESID 125 (K): N 119.526 119.526 118.917 0.609 RESID 125 (K): HA 4.259 4.259 4.160 0.099 RESID 125 (K): C 177.862 177.862 178.327 -0.465 RESID 125 (K): CA 57.945 57.945 58.544 -0.599 RESID 125 (K): CB 32.357 32.357 32.550 -0.193 RESID 125 (K): H 8.290 8.290 7.513 0.777 RESID 126 (S): N 114.103 114.103 112.470 1.633 RESID 126 (S): HA 4.385 4.385 4.432 -0.047 RESID 126 (S): C 174.460 174.460 175.128 -0.668 RESID 126 (S): CA 59.611 59.611 58.445 1.166 RESID 126 (S): CB 63.479 63.479 63.549 -0.070 RESID 126 (S): H 7.702 7.702 7.598 0.104 RESID 127 (G): N 108.584 108.584 108.204 0.380 RESID 127 (G): C 174.103 174.103 175.367 -1.264 RESID 127 (G): CA 45.437 45.437 45.398 0.039 RESID 127 (G): H 7.933 7.933 7.528 0.405 RESID 128 (S): N 115.990 115.990 116.218 -0.228 RESID 128 (S): HA 4.590 4.590 4.537 0.053 RESID 128 (S): C 174.412 174.412 173.434 0.978 RESID 128 (S): CA 57.986 57.986 58.533 -0.547 RESID 128 (S): CB 63.336 63.336 61.497 1.839 RESID 128 (S): H 8.091 8.091 7.821 0.270 RESID 129 (L): N 125.492 125.492 124.006 1.486 RESID 129 (L): HA 4.441 4.441 4.804 -0.363 RESID 129 (L): C 177.084 177.084 176.648 0.436 RESID 129 (L): CA 54.876 54.876 55.587 -0.710 RESID 129 (L): CB 42.309 42.309 44.553 -2.244 RESID 129 (L): H 8.262 8.262 7.850 0.412 RESID 130 (E): N 121.006 121.006 117.299 3.707 RESID 130 (E): HA 3.975 3.975 4.572 -0.597 RESID 130 (E): C 176.435 176.435 174.593 1.842 RESID 130 (E): CA 56.812 56.812 56.119 0.693 RESID 130 (E): CB 30.279 30.279 31.700 -1.421 RESID 130 (E): H 8.398 8.398 8.107 0.291 RESID 131 (H): HA 4.591 4.591 4.675 -0.084 RESID 131 (H): C 174.179 174.179 173.320 0.859 RESID 131 (H): CA 56.149 56.149 55.788 0.361 RESID 131 (H): CB 30.831 30.831 30.101 0.730 RESID 132 (H): N 125.794 125.794 121.422 4.372 RESID 132 (H): HA 4.416 4.416 4.506 -0.090 RESID 132 (H): C 179.523 179.523 175.485 4.038 RESID 132 (H): CA 57.516 57.516 55.202 2.314 RESID 132 (H): CB 31.008 31.008 27.677 3.331 RESID 132 (H): H 7.935 7.935 8.319 -0.384 N HA C CA CB H RESID 3 (V): 2.807 0.547 -0.497 -1.396 -0.198 -0.382 RESID 4 (V): -1.453 -0.174 -1.859 -0.752 0.661 0.188 RESID 5 (I): -1.463 0.271 -0.759 -0.512 0.213 -0.208 RESID 6 (L): -0.059 0.093 -1.471 -0.299 2.286 0.375 RESID 7 (V): -2.865 0.250 -0.976 -0.804 0.102 -0.016 RESID 8 (L): -0.698 0.475 -0.779 -0.129 0.899 0.552 RESID 9 (T): -2.215 0.186 -1.933 0.179 0.033 -0.741 RESID 10 (G): -2.884 ----- -0.515 -0.733 ----- -1.133 RESID 11 (D): 0.899 0.186 0.970 0.372 0.603 0.270 RESID 12 (E): ----- 0.082 0.489 -0.532 -0.630 ----- RESID 13 (R): 2.264 0.076 1.059 0.657 -0.393 0.832 RESID 14 (I): 0.787 -0.454 -0.069 0.667 -0.297 0.256 RESID 15 (A): -0.378 -0.183 -0.141 0.778 0.018 0.071 RESID 16 (E): -1.037 0.392 -0.039 -0.907 -0.241 0.099 RESID 17 (E): 0.682 0.033 0.955 0.286 -0.484 0.519 RESID 18 (L): 0.548 -0.085 -0.247 0.670 -0.955 0.634 RESID 19 (R): 1.949 -0.256 0.397 1.184 -0.505 0.782 RESID 20 (K): 0.955 -0.396 0.274 0.772 0.688 0.336 RESID 21 (E): 0.617 -0.096 -0.087 0.352 0.158 0.047 RESID 22 (V): -0.148 -0.163 -1.754 0.447 0.008 0.572 RESID 23 (Q): -1.153 -0.221 -0.618 0.286 -0.106 -0.134 RESID 24 (K): -0.913 -0.174 -1.017 0.120 0.223 -0.106 RESID 25 (H): 1.192 -0.099 0.867 0.616 0.804 -0.143 RESID 26 (D): -2.541 -0.292 -0.625 -0.492 -0.277 0.085 RESID 27 (P): ----- -0.012 0.341 0.021 0.106 ----- RESID 28 (N): 1.005 0.001 0.596 0.031 -0.018 0.597 RESID 29 (V): 0.963 0.051 -0.915 -0.410 0.298 0.134 RESID 30 (K): 1.712 0.076 -1.106 -0.647 -0.707 0.699 RESID 31 (T): -0.803 0.155 0.909 -1.474 1.015 -0.138 RESID 32 (V): -3.975 0.166 -0.773 -0.067 -0.110 0.331 RESID 33 (P): ----- 0.081 -0.047 0.030 0.330 ----- RESID 34 (T): 4.785 0.057 0.663 -0.619 -0.703 0.734 RESID 35 (K): ----- 0.117 -0.829 -0.242 0.225 ----- RESID 36 (D): 0.736 0.170 0.085 -0.034 0.561 0.004 RESID 37 (K): ----- 0.086 0.080 -0.393 0.436 ----- RESID 38 (E): 1.060 0.242 -0.527 -0.260 0.185 0.102 RESID 39 (K): -1.020 0.408 -1.627 -2.345 0.409 0.043 RESID 40 (V): -1.793 -0.127 -0.238 0.612 0.442 -0.710 RESID 41 (K): -0.515 0.120 0.139 1.471 -0.262 0.297 RESID 42 (E): 1.712 0.001 0.418 0.320 0.697 0.526 RESID 43 (E): -1.269 0.171 0.716 -0.557 -0.729 0.038 RESID 44 (I): 2.905 -0.061 -0.960 0.839 -0.428 0.272 RESID 45 (E): -1.292 0.131 0.070 -0.251 -0.463 0.241 RESID 46 (K): -0.086 -0.096 -0.196 1.585 1.020 -0.081 RESID 47 (A): 0.272 0.114 0.947 0.203 -0.638 -0.037 RESID 48 (R): 0.028 -0.225 1.310 0.384 -0.926 0.621 RESID 49 (K): 0.494 -0.073 -0.428 0.471 0.311 0.342 RESID 50 (Q): -0.179 -0.005 0.317 0.220 0.096 -0.028 RESID 51 (G): 1.737 ----- 0.660 0.935 ----- 0.446 RESID 52 (R): 0.520 0.169 -0.943 0.398 -0.461 -0.006 RESID 53 (P): ----- -0.021 -1.773 -0.506 -0.356 ----- RESID 54 (I): -2.603 0.247 -1.253 -1.518 -0.268 -0.556 RESID 55 (V): -1.862 0.184 -0.722 -0.236 -0.020 -0.485 RESID 56 (V): 0.878 0.030 -0.733 -0.436 0.910 0.784 RESID 57 (F): -2.051 -0.072 0.190 1.214 0.310 -0.232 RESID 58 (V): 2.120 -0.176 -0.222 0.932 -0.303 0.342 RESID 59 (R): 5.084 -0.475 0.269 1.009 -1.848 0.261 RESID 60 (G): 2.078 ----- 0.878 1.450 ----- -0.315 RESID 61 (G): -1.445 ----- 0.075 -0.804 ----- 0.019 RESID 62 (D): 1.467 0.348 -0.179 -1.922 -0.684 0.243 RESID 63 (D): 0.775 -0.013 0.461 -0.195 0.490 -0.646 RESID 64 (E): 1.145 0.016 -0.769 0.467 -0.471 0.364 RESID 65 (R): 0.556 -0.007 -0.009 0.437 0.373 0.056 RESID 66 (A): -3.356 -0.279 -0.694 0.351 0.098 -0.270 RESID 67 (K): 0.263 -0.047 -0.339 0.027 0.164 -0.244 RESID 68 (D): -1.584 -0.133 0.564 -0.238 0.689 0.262 RESID 69 (I): -1.615 -0.021 -0.918 -0.385 0.038 0.244 RESID 70 (A): -0.691 -0.103 -0.482 0.239 0.158 0.069 RESID 71 (E): -3.583 -0.068 0.402 0.473 -0.333 0.392 RESID 72 (Y): 0.218 0.076 -0.598 -0.325 -0.161 -0.037 RESID 73 (A): -0.141 -0.110 -0.027 -0.045 0.541 0.451 RESID 74 (Q): -1.857 0.235 1.550 0.527 0.346 0.374 RESID 75 (K): 3.116 0.094 0.255 0.414 -0.313 0.514 RESID 76 (E): 2.829 0.022 -0.684 -0.362 0.040 0.066 RESID 77 (G): -0.412 ----- 0.128 -0.167 ----- 0.252 RESID 78 (L): 1.966 -0.132 -0.394 0.640 -0.774 0.402 RESID 79 (R): -2.596 0.192 -0.371 0.853 1.478 0.011 RESID 80 (V): -3.923 0.040 0.183 0.622 2.150 0.038 RESID 81 (I): 0.720 0.111 -0.804 -0.018 0.093 0.203 RESID 82 (V): -0.007 0.011 -0.622 -0.883 -0.061 0.719 RESID 83 (I): -0.829 -0.068 -1.430 -0.201 0.244 0.660 RESID 84 (I): -2.059 -0.494 -0.565 0.526 0.474 -0.011 RESID 85 (V): -0.781 -0.002 1.815 -1.206 -0.255 -0.302 RESID 86 (S): 1.622 -0.414 -1.092 0.704 -1.178 -0.090 RESID 87 (Q): 0.019 0.288 -0.149 -0.398 -0.024 -0.277 RESID 88 (D): -1.741 0.093 -0.956 -1.718 0.557 0.797 RESID 89 (E): 0.462 0.075 0.451 -0.456 0.232 0.028 RESID 90 (E): 0.881 0.184 -0.030 -0.747 0.233 -0.448 RESID 91 (A): 1.629 -0.070 2.121 0.313 -0.344 -0.364 RESID 92 (L): -0.239 0.122 -1.300 -0.125 0.464 0.116 RESID 93 (R): 1.206 -0.015 -0.224 -0.272 0.099 -0.202 RESID 94 (K): -0.646 -0.093 0.207 0.367 0.654 0.596 RESID 95 (G): 0.294 ----- -0.655 0.426 ----- 0.531 RESID 96 (Y): -1.798 -0.026 -0.962 0.195 0.096 0.209 RESID 97 (E): 0.762 0.150 -0.154 -0.136 0.549 0.078 RESID 98 (D): -2.291 0.006 -0.716 0.042 1.060 0.335 RESID 99 (K): -1.582 -0.079 -0.658 -0.217 -0.107 0.069 RESID 100 (K): -0.179 -0.103 1.207 -0.684 -0.621 0.592 RESID 101 (K): 1.110 0.011 0.279 0.330 -0.117 -0.132 RESID 102 (K): -0.689 -0.058 0.115 0.486 -0.133 0.017 RESID 103 (G): -0.933 ----- 0.509 0.011 ----- 0.221 RESID 104 (Y): 1.087 -0.163 0.089 -0.152 -2.007 -0.336 RESID 105 (D): -1.663 0.126 -0.241 -0.382 1.133 -0.201 RESID 106 (V): -0.525 0.316 -1.796 -0.419 1.239 -0.079 RESID 107 (Y): 0.225 0.079 -0.121 -0.476 -0.166 0.162 RESID 108 (T): -3.636 0.149 0.072 -0.841 0.607 0.269 RESID 109 (S): -6.846 -0.051 -2.156 1.511 1.169 -0.354 RESID 110 (R): -2.932 0.300 -0.121 -0.663 1.519 -0.086 RESID 111 (N): -2.379 -0.174 -0.338 -0.955 0.829 -0.135 RESID 112 (E): 0.173 -0.203 -0.871 0.369 1.080 0.790 RESID 113 (D): 1.740 -0.058 0.413 0.552 0.433 -0.141 RESID 114 (E): -0.353 0.049 0.017 0.353 1.470 0.785 RESID 115 (A): -0.412 0.026 -0.218 0.079 1.568 0.375 RESID 116 (K): -1.635 -0.374 -0.066 1.423 0.394 0.272 RESID 117 (K): -0.080 -0.094 0.369 0.391 0.226 -0.466 RESID 118 (K): -1.095 0.011 -0.934 -0.222 -0.349 0.571 RESID 119 (L): -0.532 -0.230 -0.603 0.148 0.391 0.694 RESID 120 (K): -0.097 -0.202 -0.389 0.622 -0.481 0.219 RESID 121 (E): -1.178 -0.256 0.034 0.478 -0.027 -0.228 RESID 122 (A): -0.227 -0.231 0.691 0.210 -0.145 0.657 RESID 123 (L): 0.747 -0.308 -0.005 1.209 -0.652 0.608 RESID 124 (E): 1.664 0.101 1.280 0.121 0.282 0.312 RESID 125 (K): 0.609 0.099 -0.465 -0.599 -0.193 0.777 RESID 126 (S): 1.633 -0.047 -0.668 1.166 -0.070 0.104 RESID 127 (G): 0.380 ----- -1.264 0.039 ----- 0.405 RESID 128 (S): -0.228 0.053 0.978 -0.547 1.839 0.270 RESID 129 (L): 1.486 -0.363 0.436 -0.710 -2.244 0.412 RESID 130 (E): 3.707 -0.597 1.842 0.693 -1.421 0.291 RESID 131 (H): ----- -0.084 0.859 0.361 0.730 ----- RESID 132 (H): 4.372 -0.090 4.038 2.314 3.331 -0.384 DATA CS_STAT_INFO N RMS: 1.852 ppm Count: 124 Average Difference: 0.133 +/- 1.855 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 140 Average Difference: -0.020 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 131 Average Difference: 0.127 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 0.732 ppm Count: 131 Average Difference: -0.051 +/- 0.733 ppm DATA CS_STAT_INFO CB RMS: 0.798 ppm Count: 122 Average Difference: -0.147 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 124 Average Difference: -0.151 +/- 0.378 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 108.595 0.747 RESID 2 (G): C 172.736 172.736 173.527 -0.791 RESID 2 (G): CA 45.656 45.656 45.370 0.286 RESID 2 (G): H 8.632 8.632 8.481 0.151 RESID 3 (V): N 123.457 123.457 126.410 -2.953 RESID 3 (V): HA 4.981 4.981 4.525 0.456 RESID 3 (V): C 173.780 173.780 175.165 -1.385 RESID 3 (V): CA 60.350 60.350 61.708 -1.358 RESID 3 (V): CB 36.113 36.113 34.507 1.606 RESID 3 (V): H 7.516 7.516 7.599 -0.083 RESID 4 (V): N 125.375 125.375 128.443 -3.068 RESID 4 (V): HA 4.531 4.531 4.404 0.127 RESID 4 (V): C 173.185 173.185 175.238 -2.053 RESID 4 (V): CA 60.501 60.501 61.790 -1.289 RESID 4 (V): CB 33.795 33.795 32.073 1.722 RESID 4 (V): H 8.810 8.810 8.496 0.314 RESID 5 (I): N 127.180 127.180 128.655 -1.475 RESID 5 (I): HA 4.869 4.869 4.915 -0.046 RESID 5 (I): C 174.303 174.303 175.069 -0.766 RESID 5 (I): CA 59.410 59.410 60.145 -0.735 RESID 5 (I): CB 38.643 38.643 39.532 -0.889 RESID 5 (I): H 8.800 8.800 8.911 -0.111 RESID 6 (L): N 129.025 129.025 128.142 0.883 RESID 6 (L): HA 5.013 5.013 4.806 0.207 RESID 6 (L): C 174.847 174.847 175.723 -0.876 RESID 6 (L): CA 53.468 53.468 53.943 -0.475 RESID 6 (L): CB 44.293 44.293 43.138 1.155 RESID 6 (L): H 9.424 9.424 9.035 0.389 RESID 7 (V): N 123.364 123.364 125.583 -2.219 RESID 7 (V): HA 4.657 4.657 4.696 -0.039 RESID 7 (V): C 174.210 174.210 175.405 -1.195 RESID 7 (V): CA 60.827 60.827 61.390 -0.563 RESID 7 (V): CB 32.253 32.253 32.384 -0.131 RESID 7 (V): H 8.653 8.653 8.950 -0.297 RESID 8 (L): N 130.560 130.560 130.706 -0.146 RESID 8 (L): HA 5.296 5.296 5.133 0.163 RESID 8 (L): C 175.744 175.744 176.649 -0.905 RESID 8 (L): CA 53.886 53.886 54.231 -0.345 RESID 8 (L): CB 42.496 42.496 41.639 0.857 RESID 8 (L): H 9.069 9.069 8.823 0.246 RESID 9 (T): N 112.810 112.810 114.032 -1.222 RESID 9 (T): HA 4.959 4.959 5.070 -0.111 RESID 9 (T): C 174.213 174.213 175.778 -1.565 RESID 9 (T): CA 59.948 59.948 59.443 0.505 RESID 9 (T): CB 70.756 70.756 71.523 -0.767 RESID 9 (T): H 8.028 8.028 8.364 -0.336 RESID 10 (G): N 107.740 107.740 111.031 -3.291 RESID 10 (G): C 173.064 173.064 174.007 -0.943 RESID 10 (G): CA 45.430 45.430 46.222 -0.792 RESID 10 (G): H 7.827 7.827 8.581 -0.754 RESID 11 (D): N 119.119 119.119 119.045 0.074 RESID 11 (D): HA 4.853 4.853 4.760 0.093 RESID 11 (D): C 176.118 176.118 176.281 -0.163 RESID 11 (D): CA 52.972 52.972 52.551 0.421 RESID 11 (D): CB 43.241 43.241 42.770 0.471 RESID 11 (D): H 7.642 7.642 7.729 -0.087 RESID 12 (E): HA 4.100 4.100 4.084 0.016 RESID 12 (E): C 178.508 178.508 177.547 0.961 RESID 12 (E): CA 58.464 58.464 58.596 -0.132 RESID 12 (E): CB 29.333 29.333 30.012 -0.679 RESID 13 (R): N 121.589 121.589 119.460 2.129 RESID 13 (R): HA 4.137 4.137 4.083 0.054 RESID 13 (R): C 179.625 179.625 178.200 1.425 RESID 13 (R): CA 59.418 59.418 58.400 1.018 RESID 13 (R): CB 29.355 29.355 29.688 -0.333 RESID 13 (R): H 8.593 8.593 7.674 0.919 RESID 14 (I): N 119.911 119.911 119.560 0.351 RESID 14 (I): HA 3.650 3.650 3.672 -0.022 RESID 14 (I): C 177.727 177.727 177.135 0.592 RESID 14 (I): CA 65.158 65.158 64.608 0.550 RESID 14 (I): CB 37.339 37.339 37.568 -0.229 RESID 14 (I): H 7.823 7.823 7.802 0.021 RESID 15 (A): N 121.015 121.015 121.266 -0.251 RESID 15 (A): HA 3.719 3.719 3.898 -0.179 RESID 15 (A): C 178.994 178.994 179.569 -0.575 RESID 15 (A): CA 55.890 55.890 55.196 0.694 RESID 15 (A): CB 17.851 17.851 17.866 -0.015 RESID 15 (A): H 7.610 7.610 7.611 -0.001 RESID 16 (E): N 117.655 117.655 117.807 -0.152 RESID 16 (E): HA 4.134 4.134 3.793 0.341 RESID 16 (E): C 178.517 178.517 179.173 -0.656 RESID 16 (E): CA 58.279 58.279 58.952 -0.673 RESID 16 (E): CB 29.222 29.222 29.056 0.166 RESID 16 (E): H 7.808 7.808 7.552 0.256 RESID 17 (E): N 119.648 119.648 119.435 0.213 RESID 17 (E): HA 4.054 4.054 4.078 -0.024 RESID 17 (E): C 180.213 180.213 179.211 1.002 RESID 17 (E): CA 59.234 59.234 58.529 0.705 RESID 17 (E): CB 29.152 29.152 29.264 -0.112 RESID 17 (E): H 8.002 8.002 7.569 0.433 RESID 18 (L): N 119.118 119.118 119.235 -0.117 RESID 18 (L): HA 4.100 4.100 4.042 0.058 RESID 18 (L): C 178.233 178.233 178.833 -0.600 RESID 18 (L): CA 57.806 57.806 57.718 0.089 RESID 18 (L): CB 40.871 40.871 41.532 -0.661 RESID 18 (L): H 8.554 8.554 8.125 0.429 RESID 19 (R): N 122.158 122.158 119.787 2.371 RESID 19 (R): HA 3.815 3.815 4.001 -0.186 RESID 19 (R): C 178.686 178.686 178.302 0.384 RESID 19 (R): CA 60.916 60.916 59.893 1.023 RESID 19 (R): CB 29.339 29.339 29.767 -0.428 RESID 19 (R): H 8.274 8.274 7.675 0.599 RESID 20 (K): N 118.130 118.130 118.263 -0.133 RESID 20 (K): HA 3.935 3.935 4.002 -0.067 RESID 20 (K): C 179.078 179.078 179.211 -0.133 RESID 20 (K): CA 59.753 59.753 59.585 0.168 RESID 20 (K): CB 32.440 32.440 32.139 0.301 RESID 20 (K): H 7.977 7.977 7.783 0.194 RESID 21 (E): N 120.451 120.451 118.897 1.554 RESID 21 (E): HA 4.055 4.055 4.115 -0.060 RESID 21 (E): C 178.995 178.995 179.206 -0.211 RESID 21 (E): CA 59.103 59.103 59.008 0.095 RESID 21 (E): CB 29.163 29.163 29.244 -0.081 RESID 21 (E): H 7.813 7.813 7.511 0.302 RESID 22 (V): N 119.654 119.654 119.824 -0.170 RESID 22 (V): HA 3.440 3.440 3.677 -0.237 RESID 22 (V): C 176.428 176.428 178.243 -1.815 RESID 22 (V): CA 67.121 67.121 67.150 -0.029 RESID 22 (V): CB 31.452 31.452 31.433 0.019 RESID 22 (V): H 8.146 8.146 7.896 0.250 RESID 23 (Q): N 116.884 116.884 117.713 -0.829 RESID 23 (Q): HA 3.952 3.952 4.083 -0.131 RESID 23 (Q): C 177.429 177.429 177.397 0.032 RESID 23 (Q): CA 58.767 58.767 58.315 0.452 RESID 23 (Q): CB 28.551 28.551 28.725 -0.174 RESID 23 (Q): H 7.588 7.588 7.750 -0.162 RESID 24 (K): N 116.529 116.529 116.514 0.015 RESID 24 (K): HA 3.996 3.996 4.139 -0.143 RESID 24 (K): C 177.508 177.508 178.412 -0.904 RESID 24 (K): CA 58.414 58.414 58.147 0.267 RESID 24 (K): CB 32.917 32.917 32.730 0.188 RESID 24 (K): H 7.544 7.544 7.711 -0.167 RESID 25 (H): N 119.657 119.657 118.179 1.478 RESID 25 (H): HA 4.253 4.253 4.373 -0.120 RESID 25 (H): C 175.915 175.915 174.679 1.236 RESID 25 (H): CA 59.442 59.442 58.695 0.747 RESID 25 (H): CB 31.870 31.870 31.084 0.787 RESID 25 (H): H 7.809 7.809 8.044 -0.235 RESID 26 (D): N 113.221 113.221 115.459 -2.238 RESID 26 (D): HA 4.735 4.735 4.974 -0.239 RESID 26 (D): C 173.856 173.856 174.637 -0.781 RESID 26 (D): CA 51.670 51.670 51.909 -0.239 RESID 26 (D): CB 42.366 42.366 42.204 0.162 RESID 26 (D): H 8.358 8.358 8.254 0.104 RESID 27 (P): HA 4.566 4.566 4.529 0.037 RESID 27 (P): C 176.845 176.845 176.799 0.046 RESID 27 (P): CA 63.877 63.877 63.964 -0.087 RESID 27 (P): CB 32.285 32.285 32.365 -0.081 RESID 28 (N): N 115.529 115.529 116.378 -0.849 RESID 28 (N): HA 4.672 4.672 4.603 0.069 RESID 28 (N): C 175.632 175.632 175.413 0.219 RESID 28 (N): CA 53.815 53.815 54.288 -0.473 RESID 28 (N): CB 39.094 39.094 39.178 -0.084 RESID 28 (N): H 8.570 8.570 7.874 0.696 RESID 29 (V): N 121.867 121.867 121.429 0.438 RESID 29 (V): HA 3.884 3.884 3.944 -0.060 RESID 29 (V): C 175.085 175.085 175.748 -0.663 RESID 29 (V): CA 63.175 63.175 63.578 -0.403 RESID 29 (V): CB 31.998 31.998 31.681 0.317 RESID 29 (V): H 7.465 7.465 7.395 0.070 RESID 30 (K): N 130.242 130.242 128.531 1.711 RESID 30 (K): HA 4.434 4.434 4.423 0.011 RESID 30 (K): C 175.093 175.093 176.020 -0.927 RESID 30 (K): CA 55.373 55.373 54.892 0.481 RESID 30 (K): CB 32.427 32.427 31.908 0.519 RESID 30 (K): H 9.036 9.036 8.081 0.955 RESID 31 (T): N 113.173 113.173 116.418 -3.245 RESID 31 (T): HA 5.688 5.688 5.184 0.504 RESID 31 (T): C 174.708 174.708 174.150 0.558 RESID 31 (T): CA 58.537 58.537 60.386 -1.849 RESID 31 (T): CB 71.419 71.419 70.125 1.294 RESID 31 (T): H 8.185 8.185 8.455 -0.270 RESID 32 (V): N 122.168 122.168 125.256 -3.088 RESID 32 (V): HA 4.895 4.895 4.704 0.191 RESID 32 (V): C 173.388 173.388 174.090 -0.702 RESID 32 (V): CA 58.733 58.733 58.923 -0.190 RESID 32 (V): CB 33.904 33.904 34.567 -0.663 RESID 32 (V): H 8.968 8.968 8.855 0.113 RESID 33 (P): HA 4.974 4.974 5.093 -0.119 RESID 33 (P): C 177.848 177.848 178.377 -0.529 RESID 33 (P): CA 62.342 62.342 62.017 0.325 RESID 33 (P): CB 33.021 33.021 32.688 0.334 RESID 34 (T): N 114.266 114.266 110.353 3.913 RESID 34 (T): HA 4.118 4.118 4.017 0.101 RESID 34 (T): C 176.879 176.879 176.349 0.530 RESID 34 (T): CA 64.607 64.607 64.892 -0.285 RESID 34 (T): CB 68.311 68.311 68.326 -0.015 RESID 34 (T): H 9.033 9.033 8.741 0.292 RESID 35 (K): HA 4.245 4.245 4.175 0.070 RESID 35 (K): C 176.639 176.639 177.247 -0.608 RESID 35 (K): CA 58.134 58.134 58.864 -0.730 RESID 35 (K): CB 32.303 32.303 32.175 0.128 RESID 36 (D): N 120.993 120.993 118.336 2.657 RESID 36 (D): HA 5.015 5.015 4.857 0.158 RESID 36 (D): C 176.202 176.202 175.327 0.875 RESID 36 (D): CA 53.436 53.436 53.778 -0.342 RESID 36 (D): CB 41.110 41.110 40.541 0.569 RESID 36 (D): H 7.726 7.726 7.847 -0.121 RESID 37 (K): HA 3.988 3.988 3.932 0.056 RESID 37 (K): C 177.948 177.948 178.400 -0.452 RESID 37 (K): CA 59.308 59.308 59.789 -0.481 RESID 37 (K): CB 32.848 32.848 32.463 0.385 RESID 38 (E): N 119.141 119.141 118.113 1.028 RESID 38 (E): HA 4.250 4.250 4.177 0.073 RESID 38 (E): C 178.054 178.054 178.303 -0.249 RESID 38 (E): CA 58.502 58.502 59.136 -0.634 RESID 38 (E): CB 29.207 29.207 29.214 -0.007 RESID 38 (E): H 8.883 8.883 8.693 0.190 RESID 39 (K): N 118.440 118.440 119.465 -1.025 RESID 39 (K): HA 4.507 4.507 4.184 0.323 RESID 39 (K): C 177.126 177.126 178.438 -1.312 RESID 39 (K): CA 56.307 56.307 57.761 -1.454 RESID 39 (K): CB 32.424 32.424 31.996 0.428 RESID 39 (K): H 8.064 8.064 7.367 0.697 RESID 40 (V): N 118.130 118.130 121.196 -3.066 RESID 40 (V): HA 3.395 3.395 3.500 -0.105 RESID 40 (V): C 176.934 176.934 177.068 -0.134 RESID 40 (V): CA 67.621 67.621 66.743 0.878 RESID 40 (V): CB 31.655 31.655 31.277 0.378 RESID 40 (V): H 7.308 7.308 7.880 -0.572 RESID 41 (K): N 118.555 118.555 118.703 -0.148 RESID 41 (K): HA 3.643 3.643 3.756 -0.113 RESID 41 (K): C 178.363 178.363 178.578 -0.215 RESID 41 (K): CA 61.287 61.287 59.677 1.610 RESID 41 (K): CB 31.454 31.454 31.920 -0.466 RESID 41 (K): H 8.150 8.150 7.824 0.326 RESID 42 (E): N 119.454 119.454 117.653 1.801 RESID 42 (E): HA 4.098 4.098 4.165 -0.067 RESID 42 (E): C 179.552 179.552 178.801 0.751 RESID 42 (E): CA 59.256 59.256 58.640 0.616 RESID 42 (E): CB 29.594 29.594 29.157 0.437 RESID 42 (E): H 8.067 8.067 7.629 0.438 RESID 43 (E): N 118.427 118.427 119.731 -1.304 RESID 43 (E): HA 4.295 4.295 4.133 0.162 RESID 43 (E): C 180.076 180.076 179.235 0.841 RESID 43 (E): CA 58.455 58.455 58.556 -0.101 RESID 43 (E): CB 28.645 28.645 29.202 -0.557 RESID 43 (E): H 8.189 8.189 7.695 0.494 RESID 44 (I): N 122.905 122.905 120.211 2.694 RESID 44 (I): HA 3.635 3.635 3.694 -0.059 RESID 44 (I): C 176.828 176.828 177.711 -0.883 RESID 44 (I): CA 66.397 66.397 66.040 0.357 RESID 44 (I): CB 37.539 37.539 37.770 -0.231 RESID 44 (I): H 8.734 8.734 8.287 0.447 RESID 45 (E): N 120.098 120.098 119.941 0.157 RESID 45 (E): HA 4.139 4.139 3.902 0.237 RESID 45 (E): C 178.930 178.930 178.797 0.133 RESID 45 (E): CA 59.489 59.489 59.902 -0.413 RESID 45 (E): CB 29.148 29.148 29.307 -0.159 RESID 45 (E): H 8.099 8.099 8.188 -0.089 RESID 46 (K): N 118.360 118.360 118.317 0.043 RESID 46 (K): HA 4.009 4.009 4.086 -0.077 RESID 46 (K): C 178.775 178.775 178.967 -0.192 RESID 46 (K): CA 59.902 59.902 58.382 1.520 RESID 46 (K): CB 32.702 32.702 31.625 1.077 RESID 46 (K): H 7.854 7.854 7.485 0.369 RESID 47 (A): N 122.551 122.551 122.172 0.379 RESID 47 (A): HA 4.128 4.128 4.019 0.109 RESID 47 (A): C 180.095 180.095 179.514 0.581 RESID 47 (A): CA 55.403 55.403 55.038 0.365 RESID 47 (A): CB 17.705 17.705 18.364 -0.659 RESID 47 (A): H 8.135 8.135 7.894 0.241 RESID 48 (R): N 118.945 118.945 117.667 1.278 RESID 48 (R): HA 4.057 4.057 3.936 0.121 RESID 48 (R): C 179.960 179.960 178.950 1.010 RESID 48 (R): CA 59.287 59.287 59.331 -0.044 RESID 48 (R): CB 29.452 29.452 30.124 -0.672 RESID 48 (R): H 8.655 8.655 7.871 0.784 RESID 49 (K): N 119.557 119.557 119.095 0.462 RESID 49 (K): HA 4.057 4.057 4.112 -0.055 RESID 49 (K): C 178.288 178.288 178.851 -0.563 RESID 49 (K): CA 58.970 58.970 58.491 0.479 RESID 49 (K): CB 32.653 32.653 32.229 0.424 RESID 49 (K): H 8.058 8.058 7.696 0.362 RESID 50 (Q): N 115.215 115.215 114.932 0.283 RESID 50 (Q): HA 4.377 4.377 4.393 -0.016 RESID 50 (Q): C 176.439 176.439 176.490 -0.051 RESID 50 (Q): CA 55.973 55.973 55.623 0.350 RESID 50 (Q): CB 29.808 29.808 29.370 0.438 RESID 50 (Q): H 7.938 7.938 7.792 0.146 RESID 51 (G): N 109.413 109.413 107.757 1.656 RESID 51 (G): C 174.570 174.570 174.087 0.483 RESID 51 (G): CA 46.595 46.595 45.672 0.923 RESID 51 (G): H 8.070 8.070 7.678 0.392 RESID 52 (R): N 119.414 119.414 118.533 0.881 RESID 52 (R): HA 4.902 4.902 4.856 0.046 RESID 52 (R): C 173.093 173.093 174.156 -1.063 RESID 52 (R): CA 52.977 52.977 52.703 0.274 RESID 52 (R): CB 32.410 32.410 32.082 0.328 RESID 52 (R): H 7.950 7.950 7.718 0.232 RESID 53 (P): HA 5.074 5.074 4.866 0.208 RESID 53 (P): C 174.179 174.179 175.731 -1.552 RESID 53 (P): CA 61.977 61.977 62.629 -0.652 RESID 53 (P): CB 32.534 32.534 32.899 -0.365 RESID 54 (I): N 115.161 115.161 119.436 -4.275 RESID 54 (I): HA 4.958 4.958 4.793 0.165 RESID 54 (I): C 172.097 172.097 173.619 -1.522 RESID 54 (I): CA 58.773 58.773 59.388 -0.615 RESID 54 (I): CB 41.735 41.735 41.355 0.380 RESID 54 (I): H 7.718 7.718 8.310 -0.592 RESID 55 (V): N 126.019 126.019 129.340 -3.321 RESID 55 (V): HA 4.880 4.880 4.188 0.692 RESID 55 (V): C 173.844 173.844 174.536 -0.692 RESID 55 (V): CA 60.293 60.293 61.191 -0.898 RESID 55 (V): CB 33.268 33.268 31.314 1.954 RESID 55 (V): H 8.352 8.352 8.527 -0.175 RESID 56 (V): N 127.584 127.584 127.238 0.346 RESID 56 (V): HA 4.441 4.441 4.573 -0.132 RESID 56 (V): C 173.968 173.968 174.881 -0.913 RESID 56 (V): CA 60.543 60.543 61.239 -0.696 RESID 56 (V): CB 34.380 34.380 32.980 1.400 RESID 56 (V): H 9.291 9.291 8.648 0.643 RESID 57 (F): N 125.432 125.432 126.330 -0.898 RESID 57 (F): HA 4.930 4.930 5.141 -0.211 RESID 57 (F): C 174.987 174.987 175.474 -0.487 RESID 57 (F): CA 58.208 58.208 56.418 1.790 RESID 57 (F): CB 39.886 39.886 39.994 -0.108 RESID 57 (F): H 8.585 8.585 8.613 -0.028 RESID 58 (V): N 123.763 123.763 123.990 -0.227 RESID 58 (V): HA 4.202 4.202 4.392 -0.190 RESID 58 (V): C 174.791 174.791 175.352 -0.561 RESID 58 (V): CA 60.881 60.881 60.342 0.539 RESID 58 (V): CB 34.712 34.712 34.963 -0.251 RESID 58 (V): H 9.008 9.008 8.591 0.417 RESID 59 (R): N 127.924 127.924 125.679 2.245 RESID 59 (R): HA 4.582 4.582 4.394 0.188 RESID 59 (R): C 177.755 177.755 176.884 0.871 RESID 59 (R): CA 56.538 56.538 56.095 0.443 RESID 59 (R): CB 30.513 30.513 31.553 -1.040 RESID 59 (R): H 8.820 8.820 8.763 0.057 RESID 60 (G): N 110.441 110.441 112.317 -1.876 RESID 60 (G): C 174.818 174.818 173.998 0.820 RESID 60 (G): CA 46.988 46.988 46.073 0.915 RESID 60 (G): H 8.200 8.200 8.377 -0.177 RESID 61 (G): N 109.411 109.411 114.921 -5.510 RESID 61 (G): C 174.550 174.550 174.750 -0.200 RESID 61 (G): CA 45.431 45.431 45.711 -0.280 RESID 61 (G): H 7.995 7.995 8.061 -0.066 RESID 62 (D): N 122.920 122.920 124.886 -1.966 RESID 62 (D): HA 5.021 5.021 4.698 0.323 RESID 62 (D): C 176.247 176.247 175.045 1.202 RESID 62 (D): CA 52.527 52.527 54.227 -1.700 RESID 62 (D): CB 39.815 39.815 39.404 0.411 RESID 62 (D): H 8.090 8.090 8.136 -0.046 RESID 63 (D): N 121.058 121.058 121.155 -0.097 RESID 63 (D): HA 4.266 4.266 4.331 -0.065 RESID 63 (D): C 178.418 178.418 177.508 0.910 RESID 63 (D): CA 57.341 57.341 57.358 -0.018 RESID 63 (D): CB 41.572 41.572 41.457 0.115 RESID 63 (D): H 8.023 8.023 7.956 0.067 RESID 64 (E): N 119.564 119.564 118.720 0.844 RESID 64 (E): HA 4.051 4.051 3.978 0.073 RESID 64 (E): C 178.321 178.321 178.770 -0.449 RESID 64 (E): CA 59.382 59.382 59.152 0.230 RESID 64 (E): CB 29.044 29.044 29.504 -0.460 RESID 64 (E): H 8.760 8.760 8.732 0.028 RESID 65 (R): N 119.839 119.839 119.133 0.706 RESID 65 (R): HA 4.196 4.196 4.090 0.106 RESID 65 (R): C 178.305 178.305 178.375 -0.070 RESID 65 (R): CA 59.052 59.052 58.403 0.649 RESID 65 (R): CB 30.637 30.637 29.217 1.420 RESID 65 (R): H 7.643 7.643 7.529 0.114 RESID 66 (A): N 118.984 118.984 121.989 -3.005 RESID 66 (A): HA 3.866 3.866 4.033 -0.167 RESID 66 (A): C 178.638 178.638 179.337 -0.699 RESID 66 (A): CA 55.466 55.466 55.222 0.244 RESID 66 (A): CB 18.361 18.361 18.306 0.055 RESID 66 (A): H 7.782 7.782 7.595 0.187 RESID 67 (K): N 117.711 117.711 117.452 0.259 RESID 67 (K): HA 4.019 4.019 4.043 -0.024 RESID 67 (K): C 178.363 178.363 178.914 -0.551 RESID 67 (K): CA 59.573 59.573 59.303 0.270 RESID 67 (K): CB 32.224 32.224 32.253 -0.029 RESID 67 (K): H 8.010 8.010 7.701 0.309 RESID 68 (D): N 119.581 119.581 121.162 -1.581 RESID 68 (D): HA 4.414 4.414 4.530 -0.116 RESID 68 (D): C 179.235 179.235 178.634 0.601 RESID 68 (D): CA 57.494 57.494 58.579 -1.085 RESID 68 (D): CB 41.387 41.387 40.938 0.449 RESID 68 (D): H 7.999 7.999 8.053 -0.054 RESID 69 (I): N 119.307 119.307 120.194 -0.887 RESID 69 (I): HA 3.593 3.593 3.664 -0.071 RESID 69 (I): C 176.927 176.927 177.685 -0.758 RESID 69 (I): CA 65.226 65.226 65.004 0.222 RESID 69 (I): CB 37.863 37.863 37.779 0.083 RESID 69 (I): H 8.283 8.283 7.607 0.676 RESID 70 (A): N 121.395 121.395 122.054 -0.659 RESID 70 (A): HA 3.732 3.732 3.706 0.026 RESID 70 (A): C 178.770 178.770 178.935 -0.165 RESID 70 (A): CA 55.541 55.541 55.026 0.515 RESID 70 (A): CB 18.144 18.144 17.216 0.928 RESID 70 (A): H 8.200 8.200 7.803 0.397 RESID 71 (E): N 116.210 116.210 120.055 -3.845 RESID 71 (E): HA 4.146 4.146 4.173 -0.027 RESID 71 (E): C 179.215 179.215 178.786 0.429 RESID 71 (E): CA 59.433 59.433 59.223 0.210 RESID 71 (E): CB 29.584 29.584 29.845 -0.261 RESID 71 (E): H 8.402 8.402 7.849 0.553 RESID 72 (Y): N 121.372 121.372 120.495 0.877 RESID 72 (Y): HA 4.202 4.202 4.127 0.075 RESID 72 (Y): C 176.699 176.699 177.163 -0.464 RESID 72 (Y): CA 61.306 61.306 61.624 -0.318 RESID 72 (Y): CB 38.239 38.239 38.484 -0.245 RESID 72 (Y): H 8.031 8.031 7.923 0.108 RESID 73 (A): N 119.994 119.994 120.468 -0.474 RESID 73 (A): HA 3.611 3.611 3.768 -0.157 RESID 73 (A): C 178.786 178.786 179.180 -0.394 RESID 73 (A): CA 55.171 55.171 55.385 -0.213 RESID 73 (A): CB 18.501 18.501 18.066 0.435 RESID 73 (A): H 8.588 8.588 8.260 0.328 RESID 74 (Q): N 116.775 116.775 119.064 -2.289 RESID 74 (Q): HA 4.307 4.307 4.271 0.036 RESID 74 (Q): C 180.672 180.672 178.852 1.820 RESID 74 (Q): CA 59.176 59.176 58.595 0.581 RESID 74 (Q): CB 29.197 29.197 28.860 0.338 RESID 74 (Q): H 8.382 8.382 8.153 0.229 RESID 75 (K): N 122.969 122.969 118.837 4.132 RESID 75 (K): HA 4.056 4.056 4.103 -0.047 RESID 75 (K): C 178.547 178.547 177.918 0.629 RESID 75 (K): CA 59.227 59.227 58.217 1.010 RESID 75 (K): CB 31.763 31.763 32.336 -0.573 RESID 75 (K): H 8.248 8.248 7.614 0.634 RESID 76 (E): N 117.058 117.058 115.832 1.226 RESID 76 (E): HA 4.095 4.095 4.216 -0.121 RESID 76 (E): C 176.070 176.070 176.216 -0.146 RESID 76 (E): CA 55.858 55.858 55.898 -0.040 RESID 76 (E): CB 29.798 29.798 29.835 -0.038 RESID 76 (E): H 7.522 7.522 7.680 -0.158 RESID 77 (G): N 106.537 106.537 107.079 -0.542 RESID 77 (G): C 174.570 174.570 174.275 0.295 RESID 77 (G): CA 45.479 45.479 45.699 -0.220 RESID 77 (G): H 7.797 7.797 7.548 0.249 RESID 78 (L): N 121.257 121.257 117.840 3.417 RESID 78 (L): HA 4.406 4.406 4.571 -0.165 RESID 78 (L): C 176.139 176.139 176.751 -0.612 RESID 78 (L): CA 54.304 54.304 53.130 1.174 RESID 78 (L): CB 42.112 42.112 44.149 -2.037 RESID 78 (L): H 8.008 8.008 7.445 0.563 RESID 79 (R): N 121.135 121.135 120.634 0.501 RESID 79 (R): HA 4.404 4.404 4.535 -0.131 RESID 79 (R): C 174.598 174.598 175.041 -0.443 RESID 79 (R): CA 55.884 55.884 54.736 1.148 RESID 79 (R): CB 31.367 31.367 30.832 0.534 RESID 79 (R): H 8.062 8.062 8.417 -0.355 RESID 80 (V): N 123.517 123.517 125.013 -1.496 RESID 80 (V): HA 4.765 4.765 4.864 -0.099 RESID 80 (V): C 175.373 175.373 175.065 0.308 RESID 80 (V): CA 61.637 61.637 61.766 -0.129 RESID 80 (V): CB 34.003 34.003 33.450 0.553 RESID 80 (V): H 8.377 8.377 8.705 -0.328 RESID 81 (I): N 129.083 129.083 129.484 -0.401 RESID 81 (I): HA 4.883 4.883 4.947 -0.064 RESID 81 (I): C 173.899 173.899 174.816 -0.917 RESID 81 (I): CA 59.726 59.726 59.618 0.108 RESID 81 (I): CB 41.082 41.082 40.394 0.688 RESID 81 (I): H 8.812 8.812 8.645 0.167 RESID 82 (V): N 126.531 126.531 129.012 -2.481 RESID 82 (V): HA 4.987 4.987 4.584 0.403 RESID 82 (V): C 174.164 174.164 175.052 -0.888 RESID 82 (V): CA 60.324 60.324 61.694 -1.371 RESID 82 (V): CB 34.417 34.417 32.753 1.664 RESID 82 (V): H 9.085 9.085 8.345 0.740 RESID 83 (I): N 127.143 127.143 129.032 -1.889 RESID 83 (I): HA 4.904 4.904 4.867 0.037 RESID 83 (I): C 174.044 174.044 175.352 -1.308 RESID 83 (I): CA 60.016 60.016 60.320 -0.304 RESID 83 (I): CB 39.816 39.816 39.396 0.420 RESID 83 (I): H 9.391 9.391 8.639 0.752 RESID 84 (I): N 126.750 126.750 128.208 -1.458 RESID 84 (I): HA 4.446 4.446 4.689 -0.243 RESID 84 (I): C 174.788 174.788 175.841 -1.053 RESID 84 (I): CA 61.052 61.052 60.556 0.496 RESID 84 (I): CB 40.032 40.032 39.274 0.758 RESID 84 (I): H 8.714 8.714 8.840 -0.126 RESID 85 (V): N 127.160 127.160 130.153 -2.993 RESID 85 (V): HA 4.979 4.979 4.799 0.180 RESID 85 (V): C 176.539 176.539 174.818 1.721 RESID 85 (V): CA 60.062 60.062 61.393 -1.331 RESID 85 (V): CB 31.874 31.874 32.109 -0.235 RESID 85 (V): H 8.464 8.464 9.120 -0.656 RESID 86 (S): N 121.723 121.723 121.849 -0.126 RESID 86 (S): HA 4.490 4.490 4.887 -0.397 RESID 86 (S): C 172.447 172.447 173.035 -0.588 RESID 86 (S): CA 58.131 58.131 57.460 0.671 RESID 86 (S): CB 64.121 64.121 67.208 -3.087 RESID 86 (S): H 8.725 8.725 9.047 -0.322 RESID 87 (Q): N 121.657 121.657 121.975 -0.318 RESID 87 (Q): HA 4.569 4.569 4.310 0.259 RESID 87 (Q): C 175.732 175.732 174.248 1.484 RESID 87 (Q): CA 56.426 56.426 55.454 0.972 RESID 87 (Q): CB 29.119 29.119 27.581 1.538 RESID 87 (Q): H 8.516 8.516 8.751 -0.235 RESID 88 (D): N 121.146 121.146 120.273 0.873 RESID 88 (D): HA 4.700 4.700 4.691 0.009 RESID 88 (D): C 175.752 175.752 175.252 0.500 RESID 88 (D): CA 53.079 53.079 53.668 -0.589 RESID 88 (D): CB 41.203 41.203 44.071 -2.868 RESID 88 (D): H 8.459 8.459 7.646 0.813 RESID 89 (E): N 125.736 125.736 124.741 0.995 RESID 89 (E): HA 3.934 3.934 4.045 -0.111 RESID 89 (E): C 178.820 178.820 178.254 0.566 RESID 89 (E): CA 59.544 59.544 59.436 0.108 RESID 89 (E): CB 29.627 29.627 29.835 -0.208 RESID 89 (E): H 8.840 8.840 8.966 -0.126 RESID 90 (E): N 119.813 119.813 120.094 -0.281 RESID 90 (E): HA 4.236 4.236 4.180 0.056 RESID 90 (E): C 178.385 178.385 178.739 -0.354 RESID 90 (E): CA 58.807 58.807 58.649 0.158 RESID 90 (E): CB 29.177 29.177 29.512 -0.335 RESID 90 (E): H 8.300 8.300 7.990 0.310 RESID 91 (A): N 123.211 123.211 122.951 0.260 RESID 91 (A): HA 4.131 4.131 4.177 -0.046 RESID 91 (A): C 181.895 181.895 179.885 2.010 RESID 91 (A): CA 54.700 54.700 54.942 -0.242 RESID 91 (A): CB 17.881 17.881 18.392 -0.510 RESID 91 (A): H 7.670 7.670 8.124 -0.454 RESID 92 (L): N 118.903 118.903 119.035 -0.132 RESID 92 (L): HA 4.005 4.005 4.001 0.004 RESID 92 (L): C 177.951 177.951 178.901 -0.950 RESID 92 (L): CA 57.950 57.950 57.614 0.336 RESID 92 (L): CB 42.182 42.182 41.731 0.451 RESID 92 (L): H 8.190 8.190 7.900 0.290 RESID 93 (R): N 118.916 118.916 119.339 -0.423 RESID 93 (R): HA 4.098 4.098 4.026 0.072 RESID 93 (R): C 178.775 178.775 178.419 0.356 RESID 93 (R): CA 59.342 59.342 59.845 -0.503 RESID 93 (R): CB 30.145 30.145 30.138 0.007 RESID 93 (R): H 7.868 7.868 8.192 -0.324 RESID 94 (K): N 118.989 118.989 118.262 0.727 RESID 94 (K): HA 4.057 4.057 4.080 -0.023 RESID 94 (K): C 179.270 179.270 179.089 0.181 RESID 94 (K): CA 59.235 59.235 59.581 -0.346 RESID 94 (K): CB 32.434 32.434 32.183 0.251 RESID 94 (K): H 8.236 8.236 8.097 0.139 RESID 95 (G): N 107.084 107.084 106.390 0.694 RESID 95 (G): C 175.285 175.285 175.936 -0.651 RESID 95 (G): CA 47.045 47.045 46.767 0.278 RESID 95 (G): H 8.296 8.296 7.845 0.451 RESID 96 (Y): N 121.591 121.591 124.413 -2.822 RESID 96 (Y): HA 4.046 4.046 4.130 -0.084 RESID 96 (Y): C 176.428 176.428 177.127 -0.699 RESID 96 (Y): CA 61.444 61.444 61.544 -0.100 RESID 96 (Y): CB 38.590 38.590 38.590 0.000 RESID 96 (Y): H 8.372 8.372 8.013 0.359 RESID 97 (E): N 117.883 117.883 117.343 0.540 RESID 97 (E): HA 3.831 3.831 3.740 0.091 RESID 97 (E): C 178.775 178.775 178.949 -0.174 RESID 97 (E): CA 59.249 59.249 58.739 0.510 RESID 97 (E): CB 29.542 29.542 28.807 0.735 RESID 97 (E): H 8.205 8.205 8.375 -0.170 RESID 98 (D): N 117.644 117.644 120.540 -2.896 RESID 98 (D): HA 4.345 4.345 4.353 -0.008 RESID 98 (D): C 177.978 177.978 178.169 -0.191 RESID 98 (D): CA 57.113 57.113 57.011 0.102 RESID 98 (D): CB 41.991 41.991 41.040 0.951 RESID 98 (D): H 8.139 8.139 7.895 0.244 RESID 99 (K): N 116.691 116.691 118.355 -1.664 RESID 99 (K): HA 4.024 4.024 4.157 -0.133 RESID 99 (K): C 178.061 178.061 178.878 -0.817 RESID 99 (K): CA 58.006 58.006 58.315 -0.309 RESID 99 (K): CB 32.376 32.376 32.508 -0.132 RESID 99 (K): H 7.886 7.886 7.737 0.149 RESID 100 (K): N 120.645 120.645 120.355 0.290 RESID 100 (K): HA 4.074 4.074 4.248 -0.174 RESID 100 (K): C 180.486 180.486 178.381 2.105 RESID 100 (K): CA 58.183 58.183 58.850 -0.667 RESID 100 (K): CB 31.366 31.366 32.150 -0.784 RESID 100 (K): H 8.395 8.395 7.848 0.547 RESID 101 (K): N 119.297 119.297 118.849 0.448 RESID 101 (K): HA 4.082 4.082 4.018 0.064 RESID 101 (K): C 177.669 177.669 178.218 -0.549 RESID 101 (K): CA 58.466 58.466 58.568 -0.102 RESID 101 (K): CB 32.245 32.245 32.373 -0.128 RESID 101 (K): H 7.713 7.713 7.651 0.062 RESID 102 (K): N 116.847 116.847 115.983 0.864 RESID 102 (K): HA 4.093 4.093 4.089 0.004 RESID 102 (K): C 176.357 176.357 176.102 0.255 RESID 102 (K): CA 55.789 55.789 55.937 -0.147 RESID 102 (K): CB 32.003 32.003 32.389 -0.386 RESID 102 (K): H 7.124 7.124 7.253 -0.129 RESID 103 (G): N 105.781 105.781 105.498 0.283 RESID 103 (G): C 174.378 174.378 174.560 -0.182 RESID 103 (G): CA 45.054 45.054 44.855 0.200 RESID 103 (G): H 7.771 7.771 7.171 0.600 RESID 104 (Y): N 119.257 119.257 118.973 0.284 RESID 104 (Y): HA 4.938 4.938 4.666 0.272 RESID 104 (Y): C 175.223 175.223 174.990 0.233 RESID 104 (Y): CA 54.451 54.451 55.094 -0.643 RESID 104 (Y): CB 37.745 37.745 38.414 -0.669 RESID 104 (Y): H 6.914 6.914 7.629 -0.715 RESID 105 (D): N 122.574 122.574 125.136 -2.562 RESID 105 (D): HA 4.781 4.781 4.591 0.190 RESID 105 (D): C 174.818 174.818 175.057 -0.239 RESID 105 (D): CA 54.215 54.215 54.667 -0.452 RESID 105 (D): CB 41.801 41.801 41.381 0.420 RESID 105 (D): H 8.223 8.223 8.615 -0.392 RESID 106 (V): N 121.990 121.990 125.471 -3.481 RESID 106 (V): HA 5.257 5.257 4.887 0.370 RESID 106 (V): C 173.835 173.835 175.676 -1.841 RESID 106 (V): CA 60.042 60.042 61.371 -1.329 RESID 106 (V): CB 34.379 34.379 33.128 1.251 RESID 106 (V): H 7.876 7.876 7.889 -0.013 RESID 107 (Y): N 125.444 125.444 127.138 -1.694 RESID 107 (Y): HA 5.007 5.007 4.893 0.114 RESID 107 (Y): C 174.765 174.765 175.136 -0.371 RESID 107 (Y): CA 56.065 56.065 56.997 -0.932 RESID 107 (Y): CB 41.889 41.889 41.882 0.007 RESID 107 (Y): H 9.400 9.400 9.137 0.263 RESID 108 (T): N 111.100 111.100 114.054 -2.954 RESID 108 (T): HA 5.212 5.212 4.982 0.230 RESID 108 (T): C 174.350 174.350 173.748 0.602 RESID 108 (T): CA 59.514 59.514 60.044 -0.530 RESID 108 (T): CB 70.911 70.911 70.394 0.517 RESID 108 (T): H 8.801 8.801 8.369 0.432 RESID 109 (S): N 114.650 114.650 119.219 -4.569 RESID 109 (S): HA 4.901 4.901 5.093 -0.192 RESID 109 (S): C 172.399 172.399 174.152 -1.753 RESID 109 (S): CA 57.974 57.974 56.907 1.067 RESID 109 (S): CB 67.764 67.764 66.892 0.872 RESID 109 (S): H 8.565 8.565 8.575 -0.010 RESID 110 (R): N 119.807 119.807 122.895 -3.088 RESID 110 (R): HA 5.009 5.009 4.404 0.605 RESID 110 (R): C 175.995 175.995 175.128 0.867 RESID 110 (R): CA 56.009 56.009 57.779 -1.770 RESID 110 (R): CB 31.817 31.817 30.722 1.095 RESID 110 (R): H 8.948 8.948 8.871 0.076 RESID 111 (N): N 110.690 110.690 111.259 -0.569 RESID 111 (N): HA 4.633 4.633 4.765 -0.132 RESID 111 (N): C 174.460 174.460 174.696 -0.236 RESID 111 (N): CA 51.370 51.370 52.230 -0.860 RESID 111 (N): CB 40.117 40.117 40.565 -0.448 RESID 111 (N): H 7.426 7.426 7.368 0.058 RESID 112 (E): N 119.451 119.451 120.366 -0.915 RESID 112 (E): HA 3.808 3.808 3.990 -0.182 RESID 112 (E): C 176.445 176.445 177.421 -0.976 RESID 112 (E): CA 60.193 60.193 60.238 -0.045 RESID 112 (E): CB 30.606 30.606 29.331 1.274 RESID 112 (E): H 9.529 9.529 8.934 0.595 RESID 113 (D): N 120.739 120.739 117.814 2.925 RESID 113 (D): HA 4.369 4.369 4.382 -0.013 RESID 113 (D): C 179.043 179.043 178.891 0.152 RESID 113 (D): CA 58.105 58.105 57.649 0.456 RESID 113 (D): CB 40.947 40.947 40.076 0.871 RESID 113 (D): H 8.256 8.256 8.710 -0.454 RESID 114 (E): N 119.817 119.817 119.787 0.030 RESID 114 (E): HA 4.050 4.050 4.150 -0.100 RESID 114 (E): C 178.770 178.770 178.536 0.234 RESID 114 (E): CA 59.240 59.240 58.695 0.545 RESID 114 (E): CB 30.656 30.656 29.539 1.117 RESID 114 (E): H 8.577 8.577 7.711 0.866 RESID 115 (A): N 121.470 121.470 122.265 -0.795 RESID 115 (A): HA 4.055 4.055 3.979 0.076 RESID 115 (A): C 178.962 178.962 179.124 -0.162 RESID 115 (A): CA 55.213 55.213 55.230 -0.017 RESID 115 (A): CB 19.857 19.857 18.280 1.577 RESID 115 (A): H 8.358 8.358 8.134 0.224 RESID 116 (K): N 117.285 117.285 117.915 -0.630 RESID 116 (K): HA 3.658 3.658 3.993 -0.335 RESID 116 (K): C 178.583 178.583 178.740 -0.157 RESID 116 (K): CA 60.917 60.917 59.719 1.198 RESID 116 (K): CB 32.811 32.811 32.302 0.509 RESID 116 (K): H 8.350 8.350 8.120 0.230 RESID 117 (K): N 118.433 118.433 118.683 -0.250 RESID 117 (K): HA 3.986 3.986 4.043 -0.057 RESID 117 (K): C 179.380 179.380 179.042 0.338 RESID 117 (K): CA 59.605 59.605 59.262 0.343 RESID 117 (K): CB 32.382 32.382 32.378 0.004 RESID 117 (K): H 7.345 7.345 7.503 -0.158 RESID 118 (K): N 118.166 118.166 119.052 -0.886 RESID 118 (K): HA 3.939 3.939 3.909 0.030 RESID 118 (K): C 178.088 178.088 178.874 -0.786 RESID 118 (K): CA 57.556 57.556 58.007 -0.451 RESID 118 (K): CB 31.140 31.140 31.942 -0.802 RESID 118 (K): H 8.130 8.130 7.831 0.299 RESID 119 (L): N 120.654 120.654 120.669 -0.015 RESID 119 (L): HA 3.784 3.784 3.928 -0.144 RESID 119 (L): C 177.567 177.567 177.948 -0.381 RESID 119 (L): CA 57.914 57.914 57.623 0.291 RESID 119 (L): CB 42.174 42.174 41.890 0.284 RESID 119 (L): H 8.592 8.592 8.005 0.587 RESID 120 (K): N 118.314 118.314 118.425 -0.111 RESID 120 (K): HA 3.545 3.545 3.702 -0.157 RESID 120 (K): C 178.624 178.624 178.765 -0.141 RESID 120 (K): CA 60.290 60.290 59.508 0.782 RESID 120 (K): CB 31.764 31.764 31.886 -0.122 RESID 120 (K): H 7.753 7.753 7.391 0.362 RESID 121 (E): N 118.446 118.446 118.599 -0.153 RESID 121 (E): HA 4.006 4.006 4.132 -0.126 RESID 121 (E): C 178.744 178.744 178.632 0.112 RESID 121 (E): CA 59.539 59.539 59.210 0.329 RESID 121 (E): CB 29.363 29.363 28.858 0.505 RESID 121 (E): H 7.777 7.777 7.716 0.061 RESID 122 (A): N 121.333 121.333 121.178 0.155 RESID 122 (A): HA 3.956 3.956 4.163 -0.207 RESID 122 (A): C 179.973 179.973 179.792 0.181 RESID 122 (A): CA 54.960 54.960 54.617 0.343 RESID 122 (A): CB 18.428 18.428 18.345 0.083 RESID 122 (A): H 8.229 8.229 7.373 0.856 RESID 123 (L): N 118.790 118.790 119.481 -0.691 RESID 123 (L): HA 3.780 3.780 3.966 -0.186 RESID 123 (L): C 179.703 179.703 179.214 0.489 RESID 123 (L): CA 57.889 57.889 57.558 0.331 RESID 123 (L): CB 40.852 40.852 41.591 -0.739 RESID 123 (L): H 8.177 8.177 7.684 0.493 RESID 124 (E): N 120.881 120.881 118.593 2.288 RESID 124 (E): HA 4.144 4.144 4.073 0.071 RESID 124 (E): C 179.732 179.732 179.197 0.535 RESID 124 (E): CA 59.439 59.439 59.164 0.275 RESID 124 (E): CB 29.520 29.520 29.470 0.050 RESID 124 (E): H 8.393 8.393 8.192 0.201 RESID 125 (K): N 119.526 119.526 118.845 0.681 RESID 125 (K): HA 4.259 4.259 4.151 0.108 RESID 125 (K): C 177.862 177.862 178.690 -0.828 RESID 125 (K): CA 57.945 57.945 58.694 -0.749 RESID 125 (K): CB 32.357 32.357 32.586 -0.229 RESID 125 (K): H 8.290 8.290 7.584 0.706 RESID 126 (S): N 114.103 114.103 111.851 2.252 RESID 126 (S): HA 4.385 4.385 4.461 -0.076 RESID 126 (S): C 174.460 174.460 175.277 -0.817 RESID 126 (S): CA 59.611 59.611 59.608 0.003 RESID 126 (S): CB 63.479 63.479 64.799 -1.320 RESID 126 (S): H 7.702 7.702 7.738 -0.036 RESID 127 (G): N 108.584 108.584 109.938 -1.354 RESID 127 (G): C 174.103 174.103 175.140 -1.037 RESID 127 (G): CA 45.437 45.437 44.957 0.480 RESID 127 (G): H 7.933 7.933 7.606 0.327 RESID 128 (S): N 115.990 115.990 120.016 -4.026 RESID 128 (S): HA 4.590 4.590 4.516 0.074 RESID 128 (S): C 174.412 174.412 173.444 0.968 RESID 128 (S): CA 57.986 57.986 59.415 -1.429 RESID 128 (S): CB 63.336 63.336 62.154 1.182 RESID 128 (S): H 8.091 8.091 8.225 -0.134 RESID 129 (L): N 125.492 125.492 124.529 0.963 RESID 129 (L): HA 4.441 4.441 4.677 -0.236 RESID 129 (L): C 177.084 177.084 176.826 0.258 RESID 129 (L): CA 54.876 54.876 54.397 0.479 RESID 129 (L): CB 42.309 42.309 43.147 -0.838 RESID 129 (L): H 8.262 8.262 7.647 0.615 RESID 130 (E): N 121.006 121.006 124.507 -3.501 RESID 130 (E): HA 3.975 3.975 4.462 -0.487 RESID 130 (E): C 176.435 176.435 175.929 0.506 RESID 130 (E): CA 56.812 56.812 55.629 1.183 RESID 130 (E): CB 30.279 30.279 31.154 -0.875 RESID 130 (E): H 8.398 8.398 8.686 -0.288 RESID 131 (H): HA 4.591 4.591 4.881 -0.290 RESID 131 (H): C 174.179 174.179 174.155 0.024 RESID 131 (H): CA 56.149 56.149 55.637 0.512 RESID 131 (H): CB 30.831 30.831 30.164 0.667 RESID 132 (H): N 125.794 125.794 121.086 4.708 RESID 132 (H): HA 4.416 4.416 4.339 0.077 RESID 132 (H): C 179.523 179.523 176.299 3.224 RESID 132 (H): CA 57.516 57.516 57.759 -0.243 RESID 132 (H): CB 31.008 31.008 30.238 0.770 RESID 132 (H): H 7.935 7.935 8.062 -0.127 N HA C CA CB H RESID 3 (V): -2.953 0.456 -1.385 -1.358 1.606 -0.083 RESID 4 (V): -3.068 0.127 -2.053 -1.289 1.722 0.314 RESID 5 (I): -1.475 -0.046 -0.766 -0.735 -0.889 -0.111 RESID 6 (L): 0.883 0.207 -0.876 -0.475 1.155 0.389 RESID 7 (V): -2.219 -0.039 -1.195 -0.563 -0.131 -0.297 RESID 8 (L): -0.146 0.163 -0.905 -0.345 0.857 0.246 RESID 9 (T): -1.222 -0.111 -1.565 0.505 -0.767 -0.336 RESID 10 (G): -3.291 ----- -0.943 -0.792 ----- -0.754 RESID 11 (D): 0.074 0.093 -0.163 0.421 0.471 -0.087 RESID 12 (E): ----- 0.016 0.961 -0.132 -0.679 ----- RESID 13 (R): 2.129 0.054 1.425 1.018 -0.333 0.919 RESID 14 (I): 0.351 -0.022 0.592 0.550 -0.229 0.021 RESID 15 (A): -0.251 -0.179 -0.575 0.694 -0.015 -0.001 RESID 16 (E): -0.152 0.341 -0.656 -0.673 0.166 0.256 RESID 17 (E): 0.213 -0.024 1.002 0.705 -0.112 0.433 RESID 18 (L): -0.117 0.058 -0.600 0.089 -0.661 0.429 RESID 19 (R): 2.371 -0.186 0.384 1.023 -0.428 0.599 RESID 20 (K): -0.133 -0.067 -0.133 0.168 0.301 0.194 RESID 21 (E): 1.554 -0.060 -0.211 0.095 -0.081 0.302 RESID 22 (V): -0.170 -0.237 -1.815 -0.029 0.019 0.250 RESID 23 (Q): -0.829 -0.131 0.032 0.452 -0.174 -0.162 RESID 24 (K): 0.015 -0.143 -0.904 0.267 0.188 -0.167 RESID 25 (H): 1.478 -0.120 1.236 0.747 0.787 -0.235 RESID 26 (D): -2.238 -0.239 -0.781 -0.239 0.162 0.104 RESID 27 (P): ----- 0.037 0.046 -0.087 -0.081 ----- RESID 28 (N): -0.849 0.069 0.219 -0.473 -0.084 0.696 RESID 29 (V): 0.438 -0.060 -0.663 -0.403 0.317 0.070 RESID 30 (K): 1.711 0.011 -0.927 0.481 0.519 0.955 RESID 31 (T): -3.245 0.504 0.558 -1.849 1.294 -0.270 RESID 32 (V): -3.088 0.191 -0.702 -0.190 -0.663 0.113 RESID 33 (P): ----- -0.119 -0.529 0.325 0.334 ----- RESID 34 (T): 3.913 0.101 0.530 -0.285 -0.015 0.292 RESID 35 (K): ----- 0.070 -0.608 -0.730 0.128 ----- RESID 36 (D): 2.657 0.158 0.875 -0.342 0.569 -0.121 RESID 37 (K): ----- 0.056 -0.452 -0.481 0.385 ----- RESID 38 (E): 1.028 0.073 -0.249 -0.634 -0.007 0.190 RESID 39 (K): -1.025 0.323 -1.312 -1.454 0.428 0.697 RESID 40 (V): -3.066 -0.105 -0.134 0.878 0.378 -0.572 RESID 41 (K): -0.148 -0.113 -0.215 1.610 -0.466 0.326 RESID 42 (E): 1.801 -0.067 0.751 0.616 0.437 0.438 RESID 43 (E): -1.304 0.162 0.841 -0.101 -0.557 0.494 RESID 44 (I): 2.694 -0.059 -0.883 0.357 -0.231 0.447 RESID 45 (E): 0.157 0.237 0.133 -0.413 -0.159 -0.089 RESID 46 (K): 0.043 -0.077 -0.192 1.520 1.077 0.369 RESID 47 (A): 0.379 0.109 0.581 0.365 -0.659 0.241 RESID 48 (R): 1.278 0.121 1.010 -0.044 -0.672 0.784 RESID 49 (K): 0.462 -0.055 -0.563 0.479 0.424 0.362 RESID 50 (Q): 0.283 -0.016 -0.051 0.350 0.438 0.146 RESID 51 (G): 1.656 ----- 0.483 0.923 ----- 0.392 RESID 52 (R): 0.881 0.046 -1.063 0.274 0.328 0.232 RESID 53 (P): ----- 0.208 -1.552 -0.652 -0.365 ----- RESID 54 (I): -4.275 0.165 -1.522 -0.615 0.380 -0.592 RESID 55 (V): -3.321 0.692 -0.692 -0.898 1.954 -0.175 RESID 56 (V): 0.346 -0.132 -0.913 -0.696 1.400 0.643 RESID 57 (F): -0.898 -0.211 -0.487 1.790 -0.108 -0.028 RESID 58 (V): -0.227 -0.190 -0.561 0.539 -0.251 0.417 RESID 59 (R): 2.245 0.188 0.871 0.443 -1.040 0.057 RESID 60 (G): -1.876 ----- 0.820 0.915 ----- -0.177 RESID 61 (G): -5.510 ----- -0.200 -0.280 ----- -0.066 RESID 62 (D): -1.966 0.323 1.202 -1.700 0.411 -0.046 RESID 63 (D): -0.097 -0.065 0.910 -0.018 0.115 0.067 RESID 64 (E): 0.844 0.073 -0.449 0.230 -0.460 0.028 RESID 65 (R): 0.706 0.106 -0.070 0.649 1.420 0.114 RESID 66 (A): -3.005 -0.167 -0.699 0.244 0.055 0.187 RESID 67 (K): 0.259 -0.024 -0.551 0.270 -0.029 0.309 RESID 68 (D): -1.581 -0.116 0.601 -1.085 0.449 -0.054 RESID 69 (I): -0.887 -0.071 -0.758 0.222 0.083 0.676 RESID 70 (A): -0.659 0.026 -0.165 0.515 0.928 0.397 RESID 71 (E): -3.845 -0.027 0.429 0.210 -0.261 0.553 RESID 72 (Y): 0.877 0.075 -0.464 -0.318 -0.245 0.108 RESID 73 (A): -0.474 -0.157 -0.394 -0.213 0.435 0.328 RESID 74 (Q): -2.289 0.036 1.820 0.581 0.338 0.229 RESID 75 (K): 4.132 -0.047 0.629 1.010 -0.573 0.634 RESID 76 (E): 1.226 -0.121 -0.146 -0.040 -0.038 -0.158 RESID 77 (G): -0.542 ----- 0.295 -0.220 ----- 0.249 RESID 78 (L): 3.417 -0.165 -0.612 1.174 -2.037 0.563 RESID 79 (R): 0.501 -0.131 -0.443 1.148 0.534 -0.355 RESID 80 (V): -1.496 -0.099 0.308 -0.129 0.553 -0.328 RESID 81 (I): -0.401 -0.064 -0.917 0.108 0.688 0.167 RESID 82 (V): -2.481 0.403 -0.888 -1.371 1.664 0.740 RESID 83 (I): -1.889 0.037 -1.308 -0.304 0.420 0.752 RESID 84 (I): -1.458 -0.243 -1.053 0.496 0.758 -0.126 RESID 85 (V): -2.993 0.180 1.721 -1.331 -0.235 -0.656 RESID 86 (S): -0.126 -0.397 -0.588 0.671 -3.087 -0.322 RESID 87 (Q): -0.318 0.259 1.484 0.972 1.538 -0.235 RESID 88 (D): 0.873 0.009 0.500 -0.589 -2.868 0.813 RESID 89 (E): 0.995 -0.111 0.566 0.108 -0.208 -0.126 RESID 90 (E): -0.281 0.056 -0.354 0.158 -0.335 0.310 RESID 91 (A): 0.260 -0.046 2.010 -0.242 -0.510 -0.454 RESID 92 (L): -0.132 0.004 -0.950 0.336 0.451 0.290 RESID 93 (R): -0.423 0.072 0.356 -0.503 0.007 -0.324 RESID 94 (K): 0.727 -0.023 0.181 -0.346 0.251 0.139 RESID 95 (G): 0.694 ----- -0.651 0.278 ----- 0.451 RESID 96 (Y): -2.822 -0.084 -0.699 -0.100 0.000 0.359 RESID 97 (E): 0.540 0.091 -0.174 0.510 0.735 -0.170 RESID 98 (D): -2.896 -0.008 -0.191 0.102 0.951 0.244 RESID 99 (K): -1.664 -0.133 -0.817 -0.309 -0.132 0.149 RESID 100 (K): 0.290 -0.174 2.105 -0.667 -0.784 0.547 RESID 101 (K): 0.448 0.064 -0.549 -0.102 -0.128 0.062 RESID 102 (K): 0.864 0.004 0.255 -0.147 -0.386 -0.129 RESID 103 (G): 0.283 ----- -0.182 0.200 ----- 0.600 RESID 104 (Y): 0.284 0.272 0.233 -0.643 -0.669 -0.715 RESID 105 (D): -2.562 0.190 -0.239 -0.452 0.420 -0.392 RESID 106 (V): -3.481 0.370 -1.841 -1.329 1.251 -0.013 RESID 107 (Y): -1.694 0.114 -0.371 -0.932 0.007 0.263 RESID 108 (T): -2.954 0.230 0.602 -0.530 0.517 0.432 RESID 109 (S): -4.569 -0.192 -1.753 1.067 0.872 -0.010 RESID 110 (R): -3.088 0.605 0.867 -1.770 1.095 0.076 RESID 111 (N): -0.569 -0.132 -0.236 -0.860 -0.448 0.058 RESID 112 (E): -0.915 -0.182 -0.976 -0.045 1.274 0.595 RESID 113 (D): 2.925 -0.013 0.152 0.456 0.871 -0.454 RESID 114 (E): 0.030 -0.100 0.234 0.545 1.117 0.866 RESID 115 (A): -0.795 0.076 -0.162 -0.017 1.577 0.224 RESID 116 (K): -0.630 -0.335 -0.157 1.198 0.509 0.230 RESID 117 (K): -0.250 -0.057 0.338 0.343 0.004 -0.158 RESID 118 (K): -0.886 0.030 -0.786 -0.451 -0.802 0.299 RESID 119 (L): -0.015 -0.144 -0.381 0.291 0.284 0.587 RESID 120 (K): -0.111 -0.157 -0.141 0.782 -0.122 0.362 RESID 121 (E): -0.153 -0.126 0.112 0.329 0.505 0.061 RESID 122 (A): 0.155 -0.207 0.181 0.343 0.083 0.856 RESID 123 (L): -0.691 -0.186 0.489 0.331 -0.739 0.493 RESID 124 (E): 2.288 0.071 0.535 0.275 0.050 0.201 RESID 125 (K): 0.681 0.108 -0.828 -0.749 -0.229 0.706 RESID 126 (S): 2.252 -0.076 -0.817 0.003 -1.320 -0.036 RESID 127 (G): -1.354 ----- -1.037 0.480 ----- 0.327 RESID 128 (S): -4.026 0.074 0.968 -1.429 1.182 -0.134 RESID 129 (L): 0.963 -0.236 0.258 0.479 -0.838 0.615 RESID 130 (E): -3.501 -0.487 0.506 1.183 -0.875 -0.288 RESID 131 (H): ----- -0.290 0.024 0.512 0.667 ----- RESID 132 (H): 4.708 0.077 3.224 -0.243 0.770 -0.127 DATA CS_STAT_INFO N RMS: 1.922 ppm Count: 124 Average Difference: 0.404 +/- 1.887 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 140 Average Difference: -0.035 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 131 Average Difference: 0.131 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.710 ppm Count: 131 Average Difference: -0.010 +/- 0.713 ppm DATA CS_STAT_INFO CB RMS: 0.808 ppm Count: 122 Average Difference: -0.130 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 124 Average Difference: -0.163 +/- 0.367 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 108.987 0.355 RESID 2 (G): C 172.736 172.736 172.908 -0.172 RESID 2 (G): CA 45.656 45.656 44.335 1.321 RESID 2 (G): H 8.632 8.632 8.500 0.132 RESID 3 (V): N 123.457 123.457 119.361 4.096 RESID 3 (V): HA 4.981 4.981 4.656 0.325 RESID 3 (V): C 173.780 173.780 174.609 -0.829 RESID 3 (V): CA 60.350 60.350 60.950 -0.600 RESID 3 (V): CB 36.113 36.113 35.686 0.427 RESID 3 (V): H 7.516 7.516 7.722 -0.206 RESID 4 (V): N 125.375 125.375 126.435 -1.060 RESID 4 (V): HA 4.531 4.531 4.770 -0.239 RESID 4 (V): C 173.185 173.185 174.987 -1.802 RESID 4 (V): CA 60.501 60.501 60.821 -0.320 RESID 4 (V): CB 33.795 33.795 33.418 0.377 RESID 4 (V): H 8.810 8.810 8.754 0.056 RESID 5 (I): N 127.180 127.180 128.662 -1.482 RESID 5 (I): HA 4.869 4.869 4.583 0.286 RESID 5 (I): C 174.303 174.303 175.128 -0.825 RESID 5 (I): CA 59.410 59.410 60.352 -0.943 RESID 5 (I): CB 38.643 38.643 38.362 0.281 RESID 5 (I): H 8.800 8.800 8.719 0.081 RESID 6 (L): N 129.025 129.025 129.865 -0.840 RESID 6 (L): HA 5.013 5.013 5.009 0.004 RESID 6 (L): C 174.847 174.847 176.115 -1.268 RESID 6 (L): CA 53.468 53.468 53.671 -0.203 RESID 6 (L): CB 44.293 44.293 42.160 2.133 RESID 6 (L): H 9.424 9.424 8.939 0.485 RESID 7 (V): N 123.364 123.364 126.564 -3.200 RESID 7 (V): HA 4.657 4.657 4.500 0.157 RESID 7 (V): C 174.210 174.210 175.492 -1.282 RESID 7 (V): CA 60.827 60.827 61.568 -0.741 RESID 7 (V): CB 32.253 32.253 32.071 0.182 RESID 7 (V): H 8.653 8.653 8.461 0.192 RESID 8 (L): N 130.560 130.560 131.248 -0.688 RESID 8 (L): HA 5.296 5.296 4.960 0.336 RESID 8 (L): C 175.744 175.744 176.597 -0.853 RESID 8 (L): CA 53.886 53.886 54.420 -0.534 RESID 8 (L): CB 42.496 42.496 41.468 1.028 RESID 8 (L): H 9.069 9.069 8.846 0.223 RESID 9 (T): N 112.810 112.810 113.922 -1.112 RESID 9 (T): HA 4.959 4.959 4.882 0.077 RESID 9 (T): C 174.213 174.213 175.804 -1.591 RESID 9 (T): CA 59.948 59.948 59.641 0.307 RESID 9 (T): CB 70.756 70.756 71.344 -0.588 RESID 9 (T): H 8.028 8.028 8.700 -0.672 RESID 10 (G): N 107.740 107.740 110.463 -2.723 RESID 10 (G): C 173.064 173.064 173.631 -0.567 RESID 10 (G): CA 45.430 45.430 45.853 -0.423 RESID 10 (G): H 7.827 7.827 8.888 -1.061 RESID 11 (D): N 119.119 119.119 117.991 1.128 RESID 11 (D): HA 4.853 4.853 4.722 0.131 RESID 11 (D): C 176.118 176.118 175.516 0.602 RESID 11 (D): CA 52.972 52.972 52.233 0.739 RESID 11 (D): CB 43.241 43.241 43.451 -0.210 RESID 11 (D): H 7.642 7.642 7.393 0.249 RESID 12 (E): HA 4.100 4.100 4.027 0.073 RESID 12 (E): C 178.508 178.508 177.837 0.671 RESID 12 (E): CA 58.464 58.464 59.032 -0.569 RESID 12 (E): CB 29.333 29.333 29.868 -0.535 RESID 13 (R): N 121.589 121.589 118.941 2.648 RESID 13 (R): HA 4.137 4.137 4.153 -0.016 RESID 13 (R): C 179.625 179.625 178.602 1.023 RESID 13 (R): CA 59.418 59.418 57.809 1.609 RESID 13 (R): CB 29.355 29.355 29.960 -0.605 RESID 13 (R): H 8.593 8.593 7.795 0.798 RESID 14 (I): N 119.911 119.911 120.081 -0.170 RESID 14 (I): HA 3.650 3.650 3.981 -0.331 RESID 14 (I): C 177.727 177.727 177.423 0.304 RESID 14 (I): CA 65.158 65.158 64.755 0.402 RESID 14 (I): CB 37.339 37.339 37.507 -0.168 RESID 14 (I): H 7.823 7.823 7.960 -0.137 RESID 15 (A): N 121.015 121.015 121.056 -0.041 RESID 15 (A): HA 3.719 3.719 3.636 0.083 RESID 15 (A): C 178.994 178.994 178.777 0.217 RESID 15 (A): CA 55.890 55.890 55.230 0.659 RESID 15 (A): CB 17.851 17.851 17.661 0.190 RESID 15 (A): H 7.610 7.610 7.709 -0.099 RESID 16 (E): N 117.655 117.655 118.674 -1.019 RESID 16 (E): HA 4.134 4.134 3.805 0.329 RESID 16 (E): C 178.517 178.517 178.639 -0.122 RESID 16 (E): CA 58.279 58.279 59.243 -0.964 RESID 16 (E): CB 29.222 29.222 29.309 -0.087 RESID 16 (E): H 7.808 7.808 7.543 0.265 RESID 17 (E): N 119.648 119.648 119.706 -0.058 RESID 17 (E): HA 4.054 4.054 4.006 0.048 RESID 17 (E): C 180.213 180.213 179.470 0.743 RESID 17 (E): CA 59.234 59.234 59.088 0.146 RESID 17 (E): CB 29.152 29.152 29.561 -0.409 RESID 17 (E): H 8.002 8.002 7.577 0.425 RESID 18 (L): N 119.118 119.118 119.138 -0.020 RESID 18 (L): HA 4.100 4.100 4.006 0.094 RESID 18 (L): C 178.233 178.233 178.660 -0.427 RESID 18 (L): CA 57.806 57.806 57.891 -0.085 RESID 18 (L): CB 40.871 40.871 41.681 -0.810 RESID 18 (L): H 8.554 8.554 8.071 0.483 RESID 19 (R): N 122.158 122.158 119.805 2.353 RESID 19 (R): HA 3.815 3.815 4.114 -0.299 RESID 19 (R): C 178.686 178.686 178.451 0.235 RESID 19 (R): CA 60.916 60.916 59.819 1.097 RESID 19 (R): CB 29.339 29.339 29.887 -0.548 RESID 19 (R): H 8.274 8.274 7.527 0.747 RESID 20 (K): N 118.130 118.130 117.522 0.608 RESID 20 (K): HA 3.935 3.935 4.273 -0.338 RESID 20 (K): C 179.078 179.078 179.153 -0.075 RESID 20 (K): CA 59.753 59.753 59.447 0.306 RESID 20 (K): CB 32.440 32.440 32.145 0.294 RESID 20 (K): H 7.977 7.977 7.951 0.026 RESID 21 (E): N 120.451 120.451 119.280 1.171 RESID 21 (E): HA 4.055 4.055 4.200 -0.145 RESID 21 (E): C 178.995 178.995 178.837 0.158 RESID 21 (E): CA 59.103 59.103 58.902 0.201 RESID 21 (E): CB 29.163 29.163 29.258 -0.095 RESID 21 (E): H 7.813 7.813 7.408 0.405 RESID 22 (V): N 119.654 119.654 119.889 -0.235 RESID 22 (V): HA 3.440 3.440 3.651 -0.211 RESID 22 (V): C 176.428 176.428 178.472 -2.044 RESID 22 (V): CA 67.121 67.121 66.820 0.301 RESID 22 (V): CB 31.452 31.452 30.932 0.520 RESID 22 (V): H 8.146 8.146 8.236 -0.090 RESID 23 (Q): N 116.884 116.884 117.858 -0.974 RESID 23 (Q): HA 3.952 3.952 4.289 -0.337 RESID 23 (Q): C 177.429 177.429 178.233 -0.804 RESID 23 (Q): CA 58.767 58.767 58.765 0.002 RESID 23 (Q): CB 28.551 28.551 28.674 -0.123 RESID 23 (Q): H 7.588 7.588 7.756 -0.168 RESID 24 (K): N 116.529 116.529 117.874 -1.345 RESID 24 (K): HA 3.996 3.996 4.116 -0.120 RESID 24 (K): C 177.508 177.508 178.215 -0.707 RESID 24 (K): CA 58.414 58.414 58.740 -0.326 RESID 24 (K): CB 32.917 32.917 32.441 0.476 RESID 24 (K): H 7.544 7.544 7.431 0.113 RESID 25 (H): N 119.657 119.657 117.817 1.840 RESID 25 (H): HA 4.253 4.253 4.379 -0.126 RESID 25 (H): C 175.915 175.915 174.225 1.690 RESID 25 (H): CA 59.442 59.442 59.206 0.236 RESID 25 (H): CB 31.870 31.870 31.430 0.440 RESID 25 (H): H 7.809 7.809 8.055 -0.246 RESID 26 (D): N 113.221 113.221 114.330 -1.109 RESID 26 (D): HA 4.735 4.735 5.120 -0.385 RESID 26 (D): C 173.856 173.856 174.332 -0.476 RESID 26 (D): CA 51.670 51.670 51.367 0.303 RESID 26 (D): CB 42.366 42.366 43.934 -1.568 RESID 26 (D): H 8.358 8.358 8.167 0.191 RESID 27 (P): HA 4.566 4.566 4.715 -0.149 RESID 27 (P): C 176.845 176.845 176.737 0.108 RESID 27 (P): CA 63.877 63.877 63.627 0.251 RESID 27 (P): CB 32.285 32.285 32.622 -0.337 RESID 28 (N): N 115.529 115.529 116.830 -1.301 RESID 28 (N): HA 4.672 4.672 4.681 -0.009 RESID 28 (N): C 175.632 175.632 176.008 -0.376 RESID 28 (N): CA 53.815 53.815 54.117 -0.302 RESID 28 (N): CB 39.094 39.094 39.172 -0.078 RESID 28 (N): H 8.570 8.570 8.099 0.471 RESID 29 (V): N 121.867 121.867 121.690 0.177 RESID 29 (V): HA 3.884 3.884 3.999 -0.115 RESID 29 (V): C 175.085 175.085 175.424 -0.339 RESID 29 (V): CA 63.175 63.175 64.130 -0.955 RESID 29 (V): CB 31.998 31.998 31.767 0.231 RESID 29 (V): H 7.465 7.465 7.842 -0.377 RESID 30 (K): N 130.242 130.242 127.096 3.146 RESID 30 (K): HA 4.434 4.434 4.699 -0.265 RESID 30 (K): C 175.093 175.093 175.236 -0.143 RESID 30 (K): CA 55.373 55.373 55.217 0.156 RESID 30 (K): CB 32.427 32.427 35.614 -3.187 RESID 30 (K): H 9.036 9.036 8.311 0.725 RESID 31 (T): N 113.173 113.173 113.237 -0.064 RESID 31 (T): HA 5.688 5.688 5.187 0.501 RESID 31 (T): C 174.708 174.708 174.148 0.560 RESID 31 (T): CA 58.537 58.537 60.354 -1.817 RESID 31 (T): CB 71.419 71.419 71.481 -0.062 RESID 31 (T): H 8.185 8.185 8.181 0.004 RESID 32 (V): N 122.168 122.168 122.842 -0.674 RESID 32 (V): HA 4.895 4.895 4.691 0.204 RESID 32 (V): C 173.388 173.388 174.035 -0.647 RESID 32 (V): CA 58.733 58.733 59.160 -0.426 RESID 32 (V): CB 33.904 33.904 34.464 -0.560 RESID 32 (V): H 8.968 8.968 8.623 0.345 RESID 33 (P): HA 4.974 4.974 4.747 0.227 RESID 33 (P): C 177.848 177.848 177.875 -0.027 RESID 33 (P): CA 62.342 62.342 62.743 -0.401 RESID 33 (P): CB 33.021 33.021 32.509 0.512 RESID 34 (T): N 114.266 114.266 111.627 2.639 RESID 34 (T): HA 4.118 4.118 4.029 0.089 RESID 34 (T): C 176.879 176.879 176.168 0.711 RESID 34 (T): CA 64.607 64.607 65.519 -0.912 RESID 34 (T): CB 68.311 68.311 68.938 -0.627 RESID 34 (T): H 9.033 9.033 8.852 0.181 RESID 35 (K): HA 4.245 4.245 4.144 0.101 RESID 35 (K): C 176.639 176.639 176.978 -0.339 RESID 35 (K): CA 58.134 58.134 57.965 0.168 RESID 35 (K): CB 32.303 32.303 31.138 1.165 RESID 36 (D): N 120.993 120.993 120.956 0.037 RESID 36 (D): HA 5.015 5.015 4.808 0.207 RESID 36 (D): C 176.202 176.202 175.924 0.278 RESID 36 (D): CA 53.436 53.436 53.852 -0.416 RESID 36 (D): CB 41.110 41.110 40.477 0.633 RESID 36 (D): H 7.726 7.726 7.690 0.036 RESID 37 (K): HA 3.988 3.988 3.901 0.087 RESID 37 (K): C 177.948 177.948 177.921 0.027 RESID 37 (K): CA 59.308 59.308 59.147 0.161 RESID 37 (K): CB 32.848 32.848 32.327 0.521 RESID 38 (E): N 119.141 119.141 117.653 1.488 RESID 38 (E): HA 4.250 4.250 4.084 0.166 RESID 38 (E): C 178.054 178.054 178.780 -0.726 RESID 38 (E): CA 58.502 58.502 58.816 -0.314 RESID 38 (E): CB 29.207 29.207 29.185 0.022 RESID 38 (E): H 8.883 8.883 8.676 0.207 RESID 39 (K): N 118.440 118.440 119.446 -1.006 RESID 39 (K): HA 4.507 4.507 4.090 0.417 RESID 39 (K): C 177.126 177.126 178.166 -1.040 RESID 39 (K): CA 56.307 56.307 58.357 -2.050 RESID 39 (K): CB 32.424 32.424 32.180 0.244 RESID 39 (K): H 8.064 8.064 7.978 0.086 RESID 40 (V): N 118.130 118.130 119.855 -1.725 RESID 40 (V): HA 3.395 3.395 3.481 -0.086 RESID 40 (V): C 176.934 176.934 177.462 -0.528 RESID 40 (V): CA 67.621 67.621 66.778 0.843 RESID 40 (V): CB 31.655 31.655 31.416 0.239 RESID 40 (V): H 7.308 7.308 7.778 -0.470 RESID 41 (K): N 118.555 118.555 118.716 -0.161 RESID 41 (K): HA 3.643 3.643 3.760 -0.117 RESID 41 (K): C 178.363 178.363 178.481 -0.118 RESID 41 (K): CA 61.287 61.287 59.483 1.804 RESID 41 (K): CB 31.454 31.454 31.864 -0.410 RESID 41 (K): H 8.150 8.150 8.224 -0.074 RESID 42 (E): N 119.454 119.454 118.941 0.513 RESID 42 (E): HA 4.098 4.098 4.062 0.036 RESID 42 (E): C 179.552 179.552 179.303 0.249 RESID 42 (E): CA 59.256 59.256 58.955 0.301 RESID 42 (E): CB 29.594 29.594 29.036 0.558 RESID 42 (E): H 8.067 8.067 8.134 -0.067 RESID 43 (E): N 118.427 118.427 119.363 -0.936 RESID 43 (E): HA 4.295 4.295 4.146 0.149 RESID 43 (E): C 180.076 180.076 179.018 1.058 RESID 43 (E): CA 58.455 58.455 58.306 0.150 RESID 43 (E): CB 28.645 28.645 29.294 -0.649 RESID 43 (E): H 8.189 8.189 7.996 0.193 RESID 44 (I): N 122.905 122.905 120.227 2.678 RESID 44 (I): HA 3.635 3.635 3.665 -0.030 RESID 44 (I): C 176.828 176.828 177.744 -0.916 RESID 44 (I): CA 66.397 66.397 65.682 0.715 RESID 44 (I): CB 37.539 37.539 37.657 -0.118 RESID 44 (I): H 8.734 8.734 8.268 0.466 RESID 45 (E): N 120.098 120.098 121.052 -0.954 RESID 45 (E): HA 4.139 4.139 4.063 0.076 RESID 45 (E): C 178.930 178.930 178.882 0.048 RESID 45 (E): CA 59.489 59.489 59.756 -0.267 RESID 45 (E): CB 29.148 29.148 29.457 -0.309 RESID 45 (E): H 8.099 8.099 7.831 0.268 RESID 46 (K): N 118.360 118.360 117.377 0.983 RESID 46 (K): HA 4.009 4.009 4.229 -0.220 RESID 46 (K): C 178.775 178.775 178.807 -0.032 RESID 46 (K): CA 59.902 59.902 58.456 1.446 RESID 46 (K): CB 32.702 32.702 31.857 0.845 RESID 46 (K): H 7.854 7.854 7.568 0.286 RESID 47 (A): N 122.551 122.551 123.600 -1.049 RESID 47 (A): HA 4.128 4.128 3.973 0.155 RESID 47 (A): C 180.095 180.095 178.887 1.208 RESID 47 (A): CA 55.403 55.403 55.278 0.125 RESID 47 (A): CB 17.705 17.705 18.272 -0.567 RESID 47 (A): H 8.135 8.135 8.014 0.121 RESID 48 (R): N 118.945 118.945 118.664 0.281 RESID 48 (R): HA 4.057 4.057 3.964 0.093 RESID 48 (R): C 179.960 179.960 178.318 1.642 RESID 48 (R): CA 59.287 59.287 59.382 -0.095 RESID 48 (R): CB 29.452 29.452 30.140 -0.688 RESID 48 (R): H 8.655 8.655 8.304 0.351 RESID 49 (K): N 119.557 119.557 118.010 1.547 RESID 49 (K): HA 4.057 4.057 4.074 -0.017 RESID 49 (K): C 178.288 178.288 178.756 -0.468 RESID 49 (K): CA 58.970 58.970 58.614 0.356 RESID 49 (K): CB 32.653 32.653 32.202 0.451 RESID 49 (K): H 8.058 8.058 7.520 0.538 RESID 50 (Q): N 115.215 115.215 115.404 -0.189 RESID 50 (Q): HA 4.377 4.377 4.335 0.042 RESID 50 (Q): C 176.439 176.439 176.476 -0.037 RESID 50 (Q): CA 55.973 55.973 55.791 0.182 RESID 50 (Q): CB 29.808 29.808 29.484 0.324 RESID 50 (Q): H 7.938 7.938 8.057 -0.119 RESID 51 (G): N 109.413 109.413 108.696 0.717 RESID 51 (G): C 174.570 174.570 173.955 0.615 RESID 51 (G): CA 46.595 46.595 45.698 0.897 RESID 51 (G): H 8.070 8.070 7.638 0.432 RESID 52 (R): N 119.414 119.414 119.578 -0.164 RESID 52 (R): HA 4.902 4.902 4.777 0.125 RESID 52 (R): C 173.093 173.093 174.366 -1.273 RESID 52 (R): CA 52.977 52.977 52.485 0.492 RESID 52 (R): CB 32.410 32.410 31.818 0.592 RESID 52 (R): H 7.950 7.950 7.757 0.193 RESID 53 (P): HA 5.074 5.074 4.576 0.498 RESID 53 (P): C 174.179 174.179 175.712 -1.533 RESID 53 (P): CA 61.977 61.977 62.937 -0.960 RESID 53 (P): CB 32.534 32.534 32.179 0.355 RESID 54 (I): N 115.161 115.161 123.602 -8.441 RESID 54 (I): HA 4.958 4.958 4.981 -0.023 RESID 54 (I): C 172.097 172.097 174.046 -1.949 RESID 54 (I): CA 58.773 58.773 59.123 -0.350 RESID 54 (I): CB 41.735 41.735 41.590 0.145 RESID 54 (I): H 7.718 7.718 8.437 -0.719 RESID 55 (V): N 126.019 126.019 130.412 -4.393 RESID 55 (V): HA 4.880 4.880 4.458 0.422 RESID 55 (V): C 173.844 173.844 174.739 -0.895 RESID 55 (V): CA 60.293 60.293 61.130 -0.837 RESID 55 (V): CB 33.268 33.268 31.531 1.737 RESID 55 (V): H 8.352 8.352 8.721 -0.369 RESID 56 (V): N 127.584 127.584 128.337 -0.753 RESID 56 (V): HA 4.441 4.441 4.357 0.084 RESID 56 (V): C 173.968 173.968 175.275 -1.307 RESID 56 (V): CA 60.543 60.543 60.983 -0.440 RESID 56 (V): CB 34.380 34.380 31.438 2.942 RESID 56 (V): H 9.291 9.291 8.340 0.951 RESID 57 (F): N 125.432 125.432 128.633 -3.201 RESID 57 (F): HA 4.930 4.930 4.833 0.097 RESID 57 (F): C 174.987 174.987 175.009 -0.022 RESID 57 (F): CA 58.208 58.208 57.871 0.337 RESID 57 (F): CB 39.886 39.886 39.155 0.731 RESID 57 (F): H 8.585 8.585 8.632 -0.047 RESID 58 (V): N 123.763 123.763 122.862 0.901 RESID 58 (V): HA 4.202 4.202 4.330 -0.128 RESID 58 (V): C 174.791 174.791 175.187 -0.396 RESID 58 (V): CA 60.881 60.881 59.974 0.907 RESID 58 (V): CB 34.712 34.712 34.300 0.412 RESID 58 (V): H 9.008 9.008 8.390 0.618 RESID 59 (R): N 127.924 127.924 125.525 2.399 RESID 59 (R): HA 4.582 4.582 4.499 0.083 RESID 59 (R): C 177.755 177.755 177.030 0.725 RESID 59 (R): CA 56.538 56.538 55.813 0.725 RESID 59 (R): CB 30.513 30.513 31.698 -1.185 RESID 59 (R): H 8.820 8.820 8.776 0.044 RESID 60 (G): N 110.441 110.441 112.394 -1.953 RESID 60 (G): C 174.818 174.818 174.002 0.816 RESID 60 (G): CA 46.988 46.988 46.005 0.983 RESID 60 (G): H 8.200 8.200 8.460 -0.260 RESID 61 (G): N 109.411 109.411 113.949 -4.538 RESID 61 (G): C 174.550 174.550 174.498 0.052 RESID 61 (G): CA 45.431 45.431 45.896 -0.465 RESID 61 (G): H 7.995 7.995 8.074 -0.079 RESID 62 (D): N 122.920 122.920 121.703 1.217 RESID 62 (D): HA 5.021 5.021 4.834 0.187 RESID 62 (D): C 176.247 176.247 176.047 0.200 RESID 62 (D): CA 52.527 52.527 53.666 -1.139 RESID 62 (D): CB 39.815 39.815 40.547 -0.732 RESID 62 (D): H 8.090 8.090 7.976 0.114 RESID 63 (D): N 121.058 121.058 120.397 0.661 RESID 63 (D): HA 4.266 4.266 4.310 -0.044 RESID 63 (D): C 178.418 178.418 177.976 0.442 RESID 63 (D): CA 57.341 57.341 57.183 0.158 RESID 63 (D): CB 41.572 41.572 41.069 0.503 RESID 63 (D): H 8.023 8.023 8.437 -0.414 RESID 64 (E): N 119.564 119.564 119.817 -0.253 RESID 64 (E): HA 4.051 4.051 4.033 0.018 RESID 64 (E): C 178.321 178.321 178.860 -0.539 RESID 64 (E): CA 59.382 59.382 59.147 0.235 RESID 64 (E): CB 29.044 29.044 29.544 -0.500 RESID 64 (E): H 8.760 8.760 8.505 0.255 RESID 65 (R): N 119.839 119.839 118.059 1.780 RESID 65 (R): HA 4.196 4.196 4.338 -0.142 RESID 65 (R): C 178.305 178.305 178.475 -0.170 RESID 65 (R): CA 59.052 59.052 58.577 0.475 RESID 65 (R): CB 30.637 30.637 30.260 0.377 RESID 65 (R): H 7.643 7.643 7.424 0.219 RESID 66 (A): N 118.984 118.984 122.257 -3.273 RESID 66 (A): HA 3.866 3.866 4.061 -0.195 RESID 66 (A): C 178.638 178.638 178.975 -0.337 RESID 66 (A): CA 55.466 55.466 55.133 0.333 RESID 66 (A): CB 18.361 18.361 18.125 0.236 RESID 66 (A): H 7.782 7.782 8.032 -0.250 RESID 67 (K): N 117.711 117.711 117.169 0.542 RESID 67 (K): HA 4.019 4.019 4.020 -0.001 RESID 67 (K): C 178.363 178.363 178.313 0.050 RESID 67 (K): CA 59.573 59.573 59.456 0.117 RESID 67 (K): CB 32.224 32.224 32.044 0.180 RESID 67 (K): H 8.010 8.010 7.773 0.237 RESID 68 (D): N 119.581 119.581 120.804 -1.223 RESID 68 (D): HA 4.414 4.414 4.486 -0.072 RESID 68 (D): C 179.235 179.235 178.634 0.601 RESID 68 (D): CA 57.494 57.494 58.132 -0.638 RESID 68 (D): CB 41.387 41.387 40.761 0.626 RESID 68 (D): H 7.999 7.999 7.513 0.486 RESID 69 (I): N 119.307 119.307 120.175 -0.868 RESID 69 (I): HA 3.593 3.593 3.702 -0.109 RESID 69 (I): C 176.927 176.927 177.741 -0.814 RESID 69 (I): CA 65.226 65.226 65.072 0.154 RESID 69 (I): CB 37.863 37.863 37.665 0.198 RESID 69 (I): H 8.283 8.283 7.546 0.737 RESID 70 (A): N 121.395 121.395 121.938 -0.543 RESID 70 (A): HA 3.732 3.732 3.660 0.072 RESID 70 (A): C 178.770 178.770 179.123 -0.353 RESID 70 (A): CA 55.541 55.541 55.131 0.410 RESID 70 (A): CB 18.144 18.144 17.345 0.799 RESID 70 (A): H 8.200 8.200 7.927 0.273 RESID 71 (E): N 116.210 116.210 119.883 -3.673 RESID 71 (E): HA 4.146 4.146 4.230 -0.084 RESID 71 (E): C 179.215 179.215 178.824 0.391 RESID 71 (E): CA 59.433 59.433 59.179 0.253 RESID 71 (E): CB 29.584 29.584 29.915 -0.331 RESID 71 (E): H 8.402 8.402 7.936 0.466 RESID 72 (Y): N 121.372 121.372 120.520 0.852 RESID 72 (Y): HA 4.202 4.202 4.148 0.054 RESID 72 (Y): C 176.699 176.699 177.218 -0.519 RESID 72 (Y): CA 61.306 61.306 61.474 -0.168 RESID 72 (Y): CB 38.239 38.239 38.403 -0.164 RESID 72 (Y): H 8.031 8.031 8.072 -0.041 RESID 73 (A): N 119.994 119.994 120.695 -0.701 RESID 73 (A): HA 3.611 3.611 3.793 -0.182 RESID 73 (A): C 178.786 178.786 179.371 -0.585 RESID 73 (A): CA 55.171 55.171 55.294 -0.123 RESID 73 (A): CB 18.501 18.501 17.965 0.536 RESID 73 (A): H 8.588 8.588 8.393 0.195 RESID 74 (Q): N 116.775 116.775 118.417 -1.642 RESID 74 (Q): HA 4.307 4.307 4.212 0.095 RESID 74 (Q): C 180.672 180.672 178.126 2.546 RESID 74 (Q): CA 59.176 59.176 58.436 0.740 RESID 74 (Q): CB 29.197 29.197 28.892 0.305 RESID 74 (Q): H 8.382 8.382 7.961 0.421 RESID 75 (K): N 122.969 122.969 119.129 3.840 RESID 75 (K): HA 4.056 4.056 4.060 -0.004 RESID 75 (K): C 178.547 178.547 178.498 0.049 RESID 75 (K): CA 59.227 59.227 58.620 0.607 RESID 75 (K): CB 31.763 31.763 32.331 -0.569 RESID 75 (K): H 8.248 8.248 7.719 0.529 RESID 76 (E): N 117.058 117.058 115.237 1.821 RESID 76 (E): HA 4.095 4.095 4.211 -0.116 RESID 76 (E): C 176.070 176.070 176.810 -0.740 RESID 76 (E): CA 55.858 55.858 55.922 -0.064 RESID 76 (E): CB 29.798 29.798 29.607 0.192 RESID 76 (E): H 7.522 7.522 7.550 -0.028 RESID 77 (G): N 106.537 106.537 106.814 -0.277 RESID 77 (G): C 174.570 174.570 174.819 -0.249 RESID 77 (G): CA 45.479 45.479 45.283 0.196 RESID 77 (G): H 7.797 7.797 7.566 0.231 RESID 78 (L): N 121.257 121.257 119.947 1.310 RESID 78 (L): HA 4.406 4.406 4.463 -0.057 RESID 78 (L): C 176.139 176.139 176.741 -0.602 RESID 78 (L): CA 54.304 54.304 54.397 -0.093 RESID 78 (L): CB 42.112 42.112 42.473 -0.361 RESID 78 (L): H 8.008 8.008 7.737 0.271 RESID 79 (R): N 121.135 121.135 123.326 -2.191 RESID 79 (R): HA 4.404 4.404 4.308 0.096 RESID 79 (R): C 174.598 174.598 174.959 -0.361 RESID 79 (R): CA 55.884 55.884 54.932 0.952 RESID 79 (R): CB 31.367 31.367 30.044 1.323 RESID 79 (R): H 8.062 8.062 8.069 -0.007 RESID 80 (V): N 123.517 123.517 127.714 -4.197 RESID 80 (V): HA 4.765 4.765 4.779 -0.014 RESID 80 (V): C 175.373 175.373 175.232 0.141 RESID 80 (V): CA 61.637 61.637 61.370 0.267 RESID 80 (V): CB 34.003 34.003 32.299 1.704 RESID 80 (V): H 8.377 8.377 8.532 -0.155 RESID 81 (I): N 129.083 129.083 129.373 -0.290 RESID 81 (I): HA 4.883 4.883 4.877 0.006 RESID 81 (I): C 173.899 173.899 174.919 -1.020 RESID 81 (I): CA 59.726 59.726 59.813 -0.087 RESID 81 (I): CB 41.082 41.082 39.909 1.173 RESID 81 (I): H 8.812 8.812 8.592 0.220 RESID 82 (V): N 126.531 126.531 128.346 -1.815 RESID 82 (V): HA 4.987 4.987 4.808 0.179 RESID 82 (V): C 174.164 174.164 175.036 -0.872 RESID 82 (V): CA 60.324 60.324 61.008 -0.684 RESID 82 (V): CB 34.417 34.417 32.395 2.022 RESID 82 (V): H 9.085 9.085 8.507 0.578 RESID 83 (I): N 127.143 127.143 129.328 -2.185 RESID 83 (I): HA 4.904 4.904 5.068 -0.164 RESID 83 (I): C 174.044 174.044 175.475 -1.431 RESID 83 (I): CA 60.016 60.016 60.008 0.008 RESID 83 (I): CB 39.816 39.816 39.640 0.176 RESID 83 (I): H 9.391 9.391 8.924 0.467 RESID 84 (I): N 126.750 126.750 129.268 -2.518 RESID 84 (I): HA 4.446 4.446 4.718 -0.272 RESID 84 (I): C 174.788 174.788 175.702 -0.914 RESID 84 (I): CA 61.052 61.052 60.223 0.829 RESID 84 (I): CB 40.032 40.032 39.078 0.954 RESID 84 (I): H 8.714 8.714 8.607 0.107 RESID 85 (V): N 127.160 127.160 129.858 -2.698 RESID 85 (V): HA 4.979 4.979 4.902 0.077 RESID 85 (V): C 176.539 176.539 174.820 1.719 RESID 85 (V): CA 60.062 60.062 60.807 -0.745 RESID 85 (V): CB 31.874 31.874 31.506 0.368 RESID 85 (V): H 8.464 8.464 9.129 -0.665 RESID 86 (S): N 121.723 121.723 122.353 -0.630 RESID 86 (S): HA 4.490 4.490 4.929 -0.439 RESID 86 (S): C 172.447 172.447 174.778 -2.331 RESID 86 (S): CA 58.131 58.131 57.045 1.086 RESID 86 (S): CB 64.121 64.121 66.829 -2.708 RESID 86 (S): H 8.725 8.725 8.685 0.040 RESID 87 (Q): N 121.657 121.657 122.897 -1.240 RESID 87 (Q): HA 4.569 4.569 4.210 0.359 RESID 87 (Q): C 175.732 175.732 175.288 0.444 RESID 87 (Q): CA 56.426 56.426 58.185 -1.759 RESID 87 (Q): CB 29.119 29.119 28.855 0.264 RESID 87 (Q): H 8.516 8.516 8.701 -0.185 RESID 88 (D): N 121.146 121.146 120.084 1.062 RESID 88 (D): HA 4.700 4.700 4.719 -0.019 RESID 88 (D): C 175.752 175.752 176.730 -0.978 RESID 88 (D): CA 53.079 53.079 54.560 -1.481 RESID 88 (D): CB 41.203 41.203 41.491 -0.288 RESID 88 (D): H 8.459 8.459 8.250 0.209 RESID 89 (E): N 125.736 125.736 124.060 1.676 RESID 89 (E): HA 3.934 3.934 3.981 -0.047 RESID 89 (E): C 178.820 178.820 178.161 0.659 RESID 89 (E): CA 59.544 59.544 59.406 0.138 RESID 89 (E): CB 29.627 29.627 29.618 0.009 RESID 89 (E): H 8.840 8.840 8.980 -0.140 RESID 90 (E): N 119.813 119.813 119.597 0.216 RESID 90 (E): HA 4.236 4.236 4.166 0.070 RESID 90 (E): C 178.385 178.385 178.506 -0.121 RESID 90 (E): CA 58.807 58.807 59.094 -0.288 RESID 90 (E): CB 29.177 29.177 28.894 0.283 RESID 90 (E): H 8.300 8.300 8.737 -0.437 RESID 91 (A): N 123.211 123.211 122.311 0.900 RESID 91 (A): HA 4.131 4.131 4.208 -0.077 RESID 91 (A): C 181.895 181.895 180.004 1.891 RESID 91 (A): CA 54.700 54.700 54.777 -0.077 RESID 91 (A): CB 17.881 17.881 18.148 -0.267 RESID 91 (A): H 7.670 7.670 7.591 0.079 RESID 92 (L): N 118.903 118.903 119.156 -0.253 RESID 92 (L): HA 4.005 4.005 3.977 0.028 RESID 92 (L): C 177.951 177.951 178.817 -0.866 RESID 92 (L): CA 57.950 57.950 57.792 0.158 RESID 92 (L): CB 42.182 42.182 41.444 0.738 RESID 92 (L): H 8.190 8.190 7.696 0.494 RESID 93 (R): N 118.916 118.916 119.473 -0.557 RESID 93 (R): HA 4.098 4.098 4.026 0.072 RESID 93 (R): C 178.775 178.775 178.485 0.290 RESID 93 (R): CA 59.342 59.342 59.785 -0.443 RESID 93 (R): CB 30.145 30.145 30.047 0.098 RESID 93 (R): H 7.868 7.868 8.028 -0.160 RESID 94 (K): N 118.989 118.989 118.782 0.207 RESID 94 (K): HA 4.057 4.057 4.067 -0.010 RESID 94 (K): C 179.270 179.270 178.985 0.285 RESID 94 (K): CA 59.235 59.235 59.695 -0.460 RESID 94 (K): CB 32.434 32.434 32.194 0.239 RESID 94 (K): H 8.236 8.236 8.076 0.160 RESID 95 (G): N 107.084 107.084 106.136 0.948 RESID 95 (G): C 175.285 175.285 176.264 -0.979 RESID 95 (G): CA 47.045 47.045 46.785 0.260 RESID 95 (G): H 8.296 8.296 7.755 0.541 RESID 96 (Y): N 121.591 121.591 123.563 -1.972 RESID 96 (Y): HA 4.046 4.046 4.189 -0.143 RESID 96 (Y): C 176.428 176.428 177.470 -1.042 RESID 96 (Y): CA 61.444 61.444 60.793 0.651 RESID 96 (Y): CB 38.590 38.590 38.715 -0.125 RESID 96 (Y): H 8.372 8.372 8.024 0.348 RESID 97 (E): N 117.883 117.883 117.563 0.320 RESID 97 (E): HA 3.831 3.831 3.752 0.079 RESID 97 (E): C 178.775 178.775 178.902 -0.127 RESID 97 (E): CA 59.249 59.249 58.916 0.333 RESID 97 (E): CB 29.542 29.542 29.498 0.044 RESID 97 (E): H 8.205 8.205 7.917 0.288 RESID 98 (D): N 117.644 117.644 120.011 -2.367 RESID 98 (D): HA 4.345 4.345 4.406 -0.061 RESID 98 (D): C 177.978 177.978 178.262 -0.284 RESID 98 (D): CA 57.113 57.113 57.146 -0.033 RESID 98 (D): CB 41.991 41.991 41.009 0.982 RESID 98 (D): H 8.139 8.139 8.128 0.011 RESID 99 (K): N 116.691 116.691 118.482 -1.791 RESID 99 (K): HA 4.024 4.024 4.274 -0.250 RESID 99 (K): C 178.061 178.061 178.755 -0.694 RESID 99 (K): CA 58.006 58.006 58.406 -0.400 RESID 99 (K): CB 32.376 32.376 32.539 -0.163 RESID 99 (K): H 7.886 7.886 7.530 0.356 RESID 100 (K): N 120.645 120.645 120.271 0.374 RESID 100 (K): HA 4.074 4.074 4.283 -0.209 RESID 100 (K): C 180.486 180.486 178.523 1.963 RESID 100 (K): CA 58.183 58.183 58.817 -0.634 RESID 100 (K): CB 31.366 31.366 32.075 -0.709 RESID 100 (K): H 8.395 8.395 7.557 0.838 RESID 101 (K): N 119.297 119.297 117.762 1.535 RESID 101 (K): HA 4.082 4.082 4.062 0.020 RESID 101 (K): C 177.669 177.669 177.922 -0.253 RESID 101 (K): CA 58.466 58.466 58.155 0.311 RESID 101 (K): CB 32.245 32.245 32.481 -0.236 RESID 101 (K): H 7.713 7.713 7.392 0.321 RESID 102 (K): N 116.847 116.847 117.478 -0.631 RESID 102 (K): HA 4.093 4.093 4.144 -0.051 RESID 102 (K): C 176.357 176.357 176.248 0.109 RESID 102 (K): CA 55.789 55.789 55.776 0.013 RESID 102 (K): CB 32.003 32.003 32.304 -0.302 RESID 102 (K): H 7.124 7.124 7.172 -0.048 RESID 103 (G): N 105.781 105.781 105.826 -0.045 RESID 103 (G): C 174.378 174.378 174.472 -0.094 RESID 103 (G): CA 45.054 45.054 44.868 0.186 RESID 103 (G): H 7.771 7.771 7.272 0.499 RESID 104 (Y): N 119.257 119.257 118.354 0.903 RESID 104 (Y): HA 4.938 4.938 4.566 0.372 RESID 104 (Y): C 175.223 175.223 174.396 0.827 RESID 104 (Y): CA 54.451 54.451 55.659 -1.208 RESID 104 (Y): CB 37.745 37.745 39.374 -1.629 RESID 104 (Y): H 6.914 6.914 7.457 -0.543 RESID 105 (D): N 122.574 122.574 123.523 -0.949 RESID 105 (D): HA 4.781 4.781 4.686 0.095 RESID 105 (D): C 174.818 174.818 174.744 0.074 RESID 105 (D): CA 54.215 54.215 53.566 0.649 RESID 105 (D): CB 41.801 41.801 41.581 0.220 RESID 105 (D): H 8.223 8.223 8.320 -0.097 RESID 106 (V): N 121.990 121.990 125.591 -3.601 RESID 106 (V): HA 5.257 5.257 4.810 0.447 RESID 106 (V): C 173.835 173.835 175.329 -1.494 RESID 106 (V): CA 60.042 60.042 60.977 -0.935 RESID 106 (V): CB 34.379 34.379 33.294 1.085 RESID 106 (V): H 7.876 7.876 7.959 -0.083 RESID 107 (Y): N 125.444 125.444 126.416 -0.972 RESID 107 (Y): HA 5.007 5.007 4.871 0.136 RESID 107 (Y): C 174.765 174.765 175.289 -0.524 RESID 107 (Y): CA 56.065 56.065 57.187 -1.122 RESID 107 (Y): CB 41.889 41.889 41.906 -0.017 RESID 107 (Y): H 9.400 9.400 9.145 0.255 RESID 108 (T): N 111.100 111.100 113.941 -2.841 RESID 108 (T): HA 5.212 5.212 5.135 0.077 RESID 108 (T): C 174.350 174.350 173.705 0.645 RESID 108 (T): CA 59.514 59.514 60.164 -0.650 RESID 108 (T): CB 70.911 70.911 70.757 0.155 RESID 108 (T): H 8.801 8.801 8.422 0.379 RESID 109 (S): N 114.650 114.650 117.473 -2.823 RESID 109 (S): HA 4.901 4.901 4.763 0.138 RESID 109 (S): C 172.399 172.399 174.315 -1.916 RESID 109 (S): CA 57.974 57.974 57.170 0.804 RESID 109 (S): CB 67.764 67.764 66.116 1.648 RESID 109 (S): H 8.565 8.565 8.680 -0.115 RESID 110 (R): N 119.807 119.807 122.967 -3.160 RESID 110 (R): HA 5.009 5.009 4.392 0.617 RESID 110 (R): C 175.995 175.995 175.783 0.212 RESID 110 (R): CA 56.009 56.009 58.177 -2.168 RESID 110 (R): CB 31.817 31.817 30.605 1.212 RESID 110 (R): H 8.948 8.948 8.825 0.123 RESID 111 (N): N 110.690 110.690 111.133 -0.443 RESID 111 (N): HA 4.633 4.633 4.707 -0.074 RESID 111 (N): C 174.460 174.460 174.728 -0.268 RESID 111 (N): CA 51.370 51.370 52.433 -1.063 RESID 111 (N): CB 40.117 40.117 40.507 -0.390 RESID 111 (N): H 7.426 7.426 7.367 0.059 RESID 112 (E): N 119.451 119.451 120.592 -1.141 RESID 112 (E): HA 3.808 3.808 3.987 -0.179 RESID 112 (E): C 176.445 176.445 177.628 -1.183 RESID 112 (E): CA 60.193 60.193 60.256 -0.063 RESID 112 (E): CB 30.606 30.606 29.288 1.318 RESID 112 (E): H 9.529 9.529 8.953 0.576 RESID 113 (D): N 120.739 120.739 118.055 2.684 RESID 113 (D): HA 4.369 4.369 4.395 -0.026 RESID 113 (D): C 179.043 179.043 179.071 -0.028 RESID 113 (D): CA 58.105 58.105 57.662 0.443 RESID 113 (D): CB 40.947 40.947 40.132 0.815 RESID 113 (D): H 8.256 8.256 8.666 -0.410 RESID 114 (E): N 119.817 119.817 119.926 -0.109 RESID 114 (E): HA 4.050 4.050 4.082 -0.032 RESID 114 (E): C 178.770 178.770 178.488 0.282 RESID 114 (E): CA 59.240 59.240 59.090 0.150 RESID 114 (E): CB 30.656 30.656 28.769 1.887 RESID 114 (E): H 8.577 8.577 7.944 0.633 RESID 115 (A): N 121.470 121.470 122.489 -1.019 RESID 115 (A): HA 4.055 4.055 4.062 -0.007 RESID 115 (A): C 178.962 178.962 179.267 -0.305 RESID 115 (A): CA 55.213 55.213 55.160 0.053 RESID 115 (A): CB 19.857 19.857 18.321 1.536 RESID 115 (A): H 8.358 8.358 8.298 0.060 RESID 116 (K): N 117.285 117.285 119.118 -1.833 RESID 116 (K): HA 3.658 3.658 3.983 -0.325 RESID 116 (K): C 178.583 178.583 178.507 0.076 RESID 116 (K): CA 60.917 60.917 59.786 1.131 RESID 116 (K): CB 32.811 32.811 32.457 0.354 RESID 116 (K): H 8.350 8.350 8.216 0.134 RESID 117 (K): N 118.433 118.433 117.849 0.584 RESID 117 (K): HA 3.986 3.986 3.997 -0.011 RESID 117 (K): C 179.380 179.380 179.026 0.354 RESID 117 (K): CA 59.605 59.605 59.292 0.313 RESID 117 (K): CB 32.382 32.382 31.866 0.516 RESID 117 (K): H 7.345 7.345 7.598 -0.253 RESID 118 (K): N 118.166 118.166 119.413 -1.247 RESID 118 (K): HA 3.939 3.939 3.890 0.049 RESID 118 (K): C 178.088 178.088 178.880 -0.792 RESID 118 (K): CA 57.556 57.556 58.415 -0.859 RESID 118 (K): CB 31.140 31.140 31.802 -0.662 RESID 118 (K): H 8.130 8.130 7.866 0.264 RESID 119 (L): N 120.654 120.654 120.859 -0.205 RESID 119 (L): HA 3.784 3.784 3.943 -0.159 RESID 119 (L): C 177.567 177.567 178.535 -0.968 RESID 119 (L): CA 57.914 57.914 57.841 0.073 RESID 119 (L): CB 42.174 42.174 41.916 0.258 RESID 119 (L): H 8.592 8.592 7.758 0.834 RESID 120 (K): N 118.314 118.314 118.824 -0.510 RESID 120 (K): HA 3.545 3.545 3.574 -0.029 RESID 120 (K): C 178.624 178.624 178.884 -0.260 RESID 120 (K): CA 60.290 60.290 59.917 0.373 RESID 120 (K): CB 31.764 31.764 32.082 -0.318 RESID 120 (K): H 7.753 7.753 8.127 -0.374 RESID 121 (E): N 118.446 118.446 119.928 -1.482 RESID 121 (E): HA 4.006 4.006 4.189 -0.183 RESID 121 (E): C 178.744 178.744 178.857 -0.113 RESID 121 (E): CA 59.539 59.539 59.216 0.323 RESID 121 (E): CB 29.363 29.363 29.467 -0.104 RESID 121 (E): H 7.777 7.777 7.998 -0.221 RESID 122 (A): N 121.333 121.333 121.858 -0.525 RESID 122 (A): HA 3.956 3.956 4.087 -0.131 RESID 122 (A): C 179.973 179.973 179.683 0.290 RESID 122 (A): CA 54.960 54.960 54.934 0.027 RESID 122 (A): CB 18.428 18.428 18.440 -0.012 RESID 122 (A): H 8.229 8.229 7.633 0.596 RESID 123 (L): N 118.790 118.790 119.320 -0.530 RESID 123 (L): HA 3.780 3.780 3.996 -0.216 RESID 123 (L): C 179.703 179.703 179.224 0.479 RESID 123 (L): CA 57.889 57.889 57.441 0.448 RESID 123 (L): CB 40.852 40.852 41.723 -0.871 RESID 123 (L): H 8.177 8.177 7.982 0.195 RESID 124 (E): N 120.881 120.881 118.585 2.296 RESID 124 (E): HA 4.144 4.144 4.242 -0.098 RESID 124 (E): C 179.732 179.732 179.102 0.630 RESID 124 (E): CA 59.439 59.439 58.986 0.453 RESID 124 (E): CB 29.520 29.520 29.554 -0.034 RESID 124 (E): H 8.393 8.393 8.042 0.351 RESID 125 (K): N 119.526 119.526 118.807 0.719 RESID 125 (K): HA 4.259 4.259 4.151 0.108 RESID 125 (K): C 177.862 177.862 178.478 -0.616 RESID 125 (K): CA 57.945 57.945 58.589 -0.644 RESID 125 (K): CB 32.357 32.357 32.580 -0.223 RESID 125 (K): H 8.290 8.290 8.019 0.271 RESID 126 (S): N 114.103 114.103 111.712 2.391 RESID 126 (S): HA 4.385 4.385 4.505 -0.120 RESID 126 (S): C 174.460 174.460 175.265 -0.805 RESID 126 (S): CA 59.611 59.611 58.519 1.092 RESID 126 (S): CB 63.479 63.479 64.052 -0.573 RESID 126 (S): H 7.702 7.702 7.634 0.068 RESID 127 (G): N 108.584 108.584 109.445 -0.861 RESID 127 (G): C 174.103 174.103 174.891 -0.788 RESID 127 (G): CA 45.437 45.437 45.047 0.390 RESID 127 (G): H 7.933 7.933 7.609 0.324 RESID 128 (S): N 115.990 115.990 120.712 -4.722 RESID 128 (S): HA 4.590 4.590 4.453 0.137 RESID 128 (S): C 174.412 174.412 173.661 0.751 RESID 128 (S): CA 57.986 57.986 59.870 -1.884 RESID 128 (S): CB 63.336 63.336 63.018 0.318 RESID 128 (S): H 8.091 8.091 7.983 0.108 RESID 129 (L): N 125.492 125.492 125.944 -0.452 RESID 129 (L): HA 4.441 4.441 4.584 -0.143 RESID 129 (L): C 177.084 177.084 176.035 1.049 RESID 129 (L): CA 54.876 54.876 53.081 1.796 RESID 129 (L): CB 42.309 42.309 44.499 -2.190 RESID 129 (L): H 8.262 8.262 7.885 0.377 RESID 130 (E): N 121.006 121.006 121.420 -0.414 RESID 130 (E): HA 3.975 3.975 4.332 -0.357 RESID 130 (E): C 176.435 176.435 175.791 0.644 RESID 130 (E): CA 56.812 56.812 55.585 1.227 RESID 130 (E): CB 30.279 30.279 29.681 0.598 RESID 130 (E): H 8.398 8.398 7.861 0.537 RESID 131 (H): HA 4.591 4.591 4.844 -0.253 RESID 131 (H): C 174.179 174.179 174.817 -0.638 RESID 131 (H): CA 56.149 56.149 56.098 0.051 RESID 131 (H): CB 30.831 30.831 30.960 -0.129 RESID 132 (H): N 125.794 125.794 122.739 3.055 RESID 132 (H): HA 4.416 4.416 4.723 -0.307 RESID 132 (H): C 179.523 179.523 173.901 5.622 RESID 132 (H): CA 57.516 57.516 56.141 1.375 RESID 132 (H): CB 31.008 31.008 31.401 -0.393 RESID 132 (H): H 7.935 7.935 8.711 -0.776 N HA C CA CB H RESID 3 (V): 4.096 0.325 -0.829 -0.600 0.427 -0.206 RESID 4 (V): -1.060 -0.239 -1.802 -0.320 0.377 0.056 RESID 5 (I): -1.482 0.286 -0.825 -0.943 0.281 0.081 RESID 6 (L): -0.840 0.004 -1.268 -0.203 2.133 0.485 RESID 7 (V): -3.200 0.157 -1.282 -0.741 0.182 0.192 RESID 8 (L): -0.688 0.336 -0.853 -0.534 1.028 0.223 RESID 9 (T): -1.112 0.077 -1.591 0.307 -0.588 -0.672 RESID 10 (G): -2.723 ----- -0.567 -0.423 ----- -1.061 RESID 11 (D): 1.128 0.131 0.602 0.739 -0.210 0.249 RESID 12 (E): ----- 0.073 0.671 -0.569 -0.535 ----- RESID 13 (R): 2.648 -0.016 1.023 1.609 -0.605 0.798 RESID 14 (I): -0.170 -0.331 0.304 0.402 -0.168 -0.137 RESID 15 (A): -0.041 0.083 0.217 0.659 0.190 -0.099 RESID 16 (E): -1.019 0.329 -0.122 -0.964 -0.087 0.265 RESID 17 (E): -0.058 0.048 0.743 0.146 -0.409 0.425 RESID 18 (L): -0.020 0.094 -0.427 -0.085 -0.810 0.483 RESID 19 (R): 2.353 -0.299 0.235 1.097 -0.548 0.747 RESID 20 (K): 0.608 -0.338 -0.075 0.306 0.294 0.026 RESID 21 (E): 1.171 -0.145 0.158 0.201 -0.095 0.405 RESID 22 (V): -0.235 -0.211 -2.044 0.301 0.520 -0.090 RESID 23 (Q): -0.974 -0.337 -0.804 0.002 -0.123 -0.168 RESID 24 (K): -1.345 -0.120 -0.707 -0.326 0.476 0.113 RESID 25 (H): 1.840 -0.126 1.690 0.236 0.440 -0.246 RESID 26 (D): -1.109 -0.385 -0.476 0.303 -1.568 0.191 RESID 27 (P): ----- -0.149 0.108 0.251 -0.337 ----- RESID 28 (N): -1.301 -0.009 -0.376 -0.302 -0.078 0.471 RESID 29 (V): 0.177 -0.115 -0.339 -0.955 0.231 -0.377 RESID 30 (K): 3.146 -0.265 -0.143 0.156 -3.187 0.725 RESID 31 (T): -0.064 0.501 0.560 -1.817 -0.062 0.004 RESID 32 (V): -0.674 0.204 -0.647 -0.426 -0.560 0.345 RESID 33 (P): ----- 0.227 -0.027 -0.401 0.512 ----- RESID 34 (T): 2.639 0.089 0.711 -0.912 -0.627 0.181 RESID 35 (K): ----- 0.101 -0.339 0.168 1.165 ----- RESID 36 (D): 0.037 0.207 0.278 -0.416 0.633 0.036 RESID 37 (K): ----- 0.087 0.027 0.161 0.521 ----- RESID 38 (E): 1.488 0.166 -0.726 -0.314 0.022 0.207 RESID 39 (K): -1.006 0.417 -1.040 -2.050 0.244 0.086 RESID 40 (V): -1.725 -0.086 -0.528 0.843 0.239 -0.470 RESID 41 (K): -0.161 -0.117 -0.118 1.804 -0.410 -0.074 RESID 42 (E): 0.513 0.036 0.249 0.301 0.558 -0.067 RESID 43 (E): -0.936 0.149 1.058 0.150 -0.649 0.193 RESID 44 (I): 2.678 -0.030 -0.916 0.715 -0.118 0.466 RESID 45 (E): -0.954 0.076 0.048 -0.267 -0.309 0.268 RESID 46 (K): 0.983 -0.220 -0.032 1.446 0.845 0.286 RESID 47 (A): -1.049 0.155 1.208 0.125 -0.567 0.121 RESID 48 (R): 0.281 0.093 1.642 -0.095 -0.688 0.351 RESID 49 (K): 1.547 -0.017 -0.468 0.356 0.451 0.538 RESID 50 (Q): -0.189 0.042 -0.037 0.182 0.324 -0.119 RESID 51 (G): 0.717 ----- 0.615 0.897 ----- 0.432 RESID 52 (R): -0.164 0.125 -1.273 0.492 0.592 0.193 RESID 53 (P): ----- 0.498 -1.533 -0.960 0.355 ----- RESID 54 (I): -8.441 -0.023 -1.949 -0.350 0.145 -0.719 RESID 55 (V): -4.393 0.422 -0.895 -0.837 1.737 -0.369 RESID 56 (V): -0.753 0.084 -1.307 -0.440 2.942 0.951 RESID 57 (F): -3.201 0.097 -0.022 0.337 0.731 -0.047 RESID 58 (V): 0.901 -0.128 -0.396 0.907 0.412 0.618 RESID 59 (R): 2.399 0.083 0.725 0.725 -1.185 0.044 RESID 60 (G): -1.953 ----- 0.816 0.983 ----- -0.260 RESID 61 (G): -4.538 ----- 0.052 -0.465 ----- -0.079 RESID 62 (D): 1.217 0.187 0.200 -1.139 -0.732 0.114 RESID 63 (D): 0.661 -0.044 0.442 0.158 0.503 -0.414 RESID 64 (E): -0.253 0.018 -0.539 0.235 -0.500 0.255 RESID 65 (R): 1.780 -0.142 -0.170 0.475 0.377 0.219 RESID 66 (A): -3.273 -0.195 -0.337 0.333 0.236 -0.250 RESID 67 (K): 0.542 -0.001 0.050 0.117 0.180 0.237 RESID 68 (D): -1.223 -0.072 0.601 -0.638 0.626 0.486 RESID 69 (I): -0.868 -0.109 -0.814 0.154 0.198 0.737 RESID 70 (A): -0.543 0.072 -0.353 0.410 0.799 0.273 RESID 71 (E): -3.673 -0.084 0.391 0.253 -0.331 0.466 RESID 72 (Y): 0.852 0.054 -0.519 -0.168 -0.164 -0.041 RESID 73 (A): -0.701 -0.182 -0.585 -0.123 0.536 0.195 RESID 74 (Q): -1.642 0.095 2.546 0.740 0.305 0.421 RESID 75 (K): 3.840 -0.004 0.049 0.607 -0.569 0.529 RESID 76 (E): 1.821 -0.116 -0.740 -0.064 0.192 -0.028 RESID 77 (G): -0.277 ----- -0.249 0.196 ----- 0.231 RESID 78 (L): 1.310 -0.057 -0.602 -0.093 -0.361 0.271 RESID 79 (R): -2.191 0.096 -0.361 0.952 1.323 -0.007 RESID 80 (V): -4.197 -0.014 0.141 0.267 1.704 -0.155 RESID 81 (I): -0.290 0.006 -1.020 -0.087 1.173 0.220 RESID 82 (V): -1.815 0.179 -0.872 -0.684 2.022 0.578 RESID 83 (I): -2.185 -0.164 -1.431 0.008 0.176 0.467 RESID 84 (I): -2.518 -0.272 -0.914 0.829 0.954 0.107 RESID 85 (V): -2.698 0.077 1.719 -0.745 0.368 -0.665 RESID 86 (S): -0.630 -0.439 -2.331 1.086 -2.708 0.040 RESID 87 (Q): -1.240 0.359 0.444 -1.759 0.264 -0.185 RESID 88 (D): 1.062 -0.019 -0.978 -1.481 -0.288 0.209 RESID 89 (E): 1.676 -0.047 0.659 0.138 0.009 -0.140 RESID 90 (E): 0.216 0.070 -0.121 -0.288 0.283 -0.437 RESID 91 (A): 0.900 -0.077 1.891 -0.077 -0.267 0.079 RESID 92 (L): -0.253 0.028 -0.866 0.158 0.738 0.494 RESID 93 (R): -0.557 0.072 0.290 -0.443 0.098 -0.160 RESID 94 (K): 0.207 -0.010 0.285 -0.460 0.239 0.160 RESID 95 (G): 0.948 ----- -0.979 0.260 ----- 0.541 RESID 96 (Y): -1.972 -0.143 -1.042 0.651 -0.125 0.348 RESID 97 (E): 0.320 0.079 -0.127 0.333 0.044 0.288 RESID 98 (D): -2.367 -0.061 -0.284 -0.033 0.982 0.011 RESID 99 (K): -1.791 -0.250 -0.694 -0.400 -0.163 0.356 RESID 100 (K): 0.374 -0.209 1.963 -0.634 -0.709 0.838 RESID 101 (K): 1.535 0.020 -0.253 0.311 -0.236 0.321 RESID 102 (K): -0.631 -0.051 0.109 0.013 -0.302 -0.048 RESID 103 (G): -0.045 ----- -0.094 0.186 ----- 0.499 RESID 104 (Y): 0.903 0.372 0.827 -1.208 -1.629 -0.543 RESID 105 (D): -0.949 0.095 0.074 0.649 0.220 -0.097 RESID 106 (V): -3.601 0.447 -1.494 -0.935 1.085 -0.083 RESID 107 (Y): -0.972 0.136 -0.524 -1.122 -0.017 0.255 RESID 108 (T): -2.841 0.077 0.645 -0.650 0.155 0.379 RESID 109 (S): -2.823 0.138 -1.916 0.804 1.648 -0.115 RESID 110 (R): -3.160 0.617 0.212 -2.168 1.212 0.123 RESID 111 (N): -0.443 -0.074 -0.268 -1.063 -0.390 0.059 RESID 112 (E): -1.141 -0.179 -1.183 -0.063 1.318 0.576 RESID 113 (D): 2.684 -0.026 -0.028 0.443 0.815 -0.410 RESID 114 (E): -0.109 -0.032 0.282 0.150 1.887 0.633 RESID 115 (A): -1.019 -0.007 -0.305 0.053 1.536 0.060 RESID 116 (K): -1.833 -0.325 0.076 1.131 0.354 0.134 RESID 117 (K): 0.584 -0.011 0.354 0.313 0.516 -0.253 RESID 118 (K): -1.247 0.049 -0.792 -0.859 -0.662 0.264 RESID 119 (L): -0.205 -0.159 -0.968 0.073 0.258 0.834 RESID 120 (K): -0.510 -0.029 -0.260 0.373 -0.318 -0.374 RESID 121 (E): -1.482 -0.183 -0.113 0.323 -0.104 -0.221 RESID 122 (A): -0.525 -0.131 0.290 0.027 -0.012 0.596 RESID 123 (L): -0.530 -0.216 0.479 0.448 -0.871 0.195 RESID 124 (E): 2.296 -0.098 0.630 0.453 -0.034 0.351 RESID 125 (K): 0.719 0.108 -0.616 -0.644 -0.223 0.271 RESID 126 (S): 2.391 -0.120 -0.805 1.092 -0.573 0.068 RESID 127 (G): -0.861 ----- -0.788 0.390 ----- 0.324 RESID 128 (S): -4.722 0.137 0.751 -1.884 0.318 0.108 RESID 129 (L): -0.452 -0.143 1.049 1.796 -2.190 0.377 RESID 130 (E): -0.414 -0.357 0.644 1.227 0.598 0.537 RESID 131 (H): ----- -0.253 -0.638 0.051 -0.129 ----- RESID 132 (H): 3.055 -0.307 5.622 1.375 -0.393 -0.776 DATA CS_STAT_INFO N RMS: 1.935 ppm Count: 124 Average Difference: 0.417 +/- 1.897 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 140 Average Difference: -0.029 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 131 Average Difference: 0.133 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 0.751 ppm Count: 131 Average Difference: -0.016 +/- 0.753 ppm DATA CS_STAT_INFO CB RMS: 0.862 ppm Count: 122 Average Difference: -0.129 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 124 Average Difference: -0.136 +/- 0.359 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 108.369 0.973 RESID 2 (G): C 172.736 172.736 172.402 0.334 RESID 2 (G): CA 45.656 45.656 44.936 0.720 RESID 2 (G): H 8.632 8.632 8.142 0.490 RESID 3 (V): N 123.457 123.457 123.544 -0.087 RESID 3 (V): HA 4.981 4.981 4.488 0.493 RESID 3 (V): C 173.780 173.780 174.701 -0.921 RESID 3 (V): CA 60.350 60.350 61.536 -1.186 RESID 3 (V): CB 36.113 36.113 36.216 -0.103 RESID 3 (V): H 7.516 7.516 8.026 -0.510 RESID 4 (V): N 125.375 125.375 125.257 0.118 RESID 4 (V): HA 4.531 4.531 4.794 -0.263 RESID 4 (V): C 173.185 173.185 174.935 -1.750 RESID 4 (V): CA 60.501 60.501 60.893 -0.392 RESID 4 (V): CB 33.795 33.795 33.290 0.505 RESID 4 (V): H 8.810 8.810 8.777 0.033 RESID 5 (I): N 127.180 127.180 128.979 -1.799 RESID 5 (I): HA 4.869 4.869 4.672 0.197 RESID 5 (I): C 174.303 174.303 175.051 -0.748 RESID 5 (I): CA 59.410 59.410 59.728 -0.318 RESID 5 (I): CB 38.643 38.643 38.239 0.404 RESID 5 (I): H 8.800 8.800 8.961 -0.161 RESID 6 (L): N 129.025 129.025 129.644 -0.619 RESID 6 (L): HA 5.013 5.013 4.613 0.400 RESID 6 (L): C 174.847 174.847 176.008 -1.161 RESID 6 (L): CA 53.468 53.468 54.091 -0.623 RESID 6 (L): CB 44.293 44.293 41.976 2.317 RESID 6 (L): H 9.424 9.424 8.830 0.594 RESID 7 (V): N 123.364 123.364 126.764 -3.400 RESID 7 (V): HA 4.657 4.657 4.471 0.186 RESID 7 (V): C 174.210 174.210 175.074 -0.864 RESID 7 (V): CA 60.827 60.827 61.831 -1.004 RESID 7 (V): CB 32.253 32.253 31.716 0.537 RESID 7 (V): H 8.653 8.653 8.907 -0.254 RESID 8 (L): N 130.560 130.560 131.368 -0.808 RESID 8 (L): HA 5.296 5.296 5.199 0.096 RESID 8 (L): C 175.744 175.744 176.508 -0.764 RESID 8 (L): CA 53.886 53.886 53.975 -0.089 RESID 8 (L): CB 42.496 42.496 41.605 0.891 RESID 8 (L): H 9.069 9.069 8.708 0.361 RESID 9 (T): N 112.810 112.810 114.739 -1.929 RESID 9 (T): HA 4.959 4.959 4.838 0.121 RESID 9 (T): C 174.213 174.213 175.950 -1.737 RESID 9 (T): CA 59.948 59.948 59.446 0.502 RESID 9 (T): CB 70.756 70.756 70.886 -0.130 RESID 9 (T): H 8.028 8.028 8.654 -0.626 RESID 10 (G): N 107.740 107.740 109.992 -2.252 RESID 10 (G): C 173.064 173.064 173.318 -0.254 RESID 10 (G): CA 45.430 45.430 45.809 -0.379 RESID 10 (G): H 7.827 7.827 8.326 -0.499 RESID 11 (D): N 119.119 119.119 116.693 2.426 RESID 11 (D): HA 4.853 4.853 4.714 0.139 RESID 11 (D): C 176.118 176.118 175.283 0.835 RESID 11 (D): CA 52.972 52.972 52.808 0.164 RESID 11 (D): CB 43.241 43.241 43.303 -0.062 RESID 11 (D): H 7.642 7.642 7.215 0.427 RESID 12 (E): HA 4.100 4.100 4.044 0.056 RESID 12 (E): C 178.508 178.508 177.729 0.779 RESID 12 (E): CA 58.464 58.464 58.991 -0.527 RESID 12 (E): CB 29.333 29.333 29.938 -0.605 RESID 13 (R): N 121.589 121.589 118.999 2.590 RESID 13 (R): HA 4.137 4.137 4.099 0.038 RESID 13 (R): C 179.625 179.625 178.529 1.096 RESID 13 (R): CA 59.418 59.418 58.560 0.858 RESID 13 (R): CB 29.355 29.355 29.499 -0.144 RESID 13 (R): H 8.593 8.593 7.838 0.755 RESID 14 (I): N 119.911 119.911 119.197 0.714 RESID 14 (I): HA 3.650 3.650 4.065 -0.415 RESID 14 (I): C 177.727 177.727 177.749 -0.022 RESID 14 (I): CA 65.158 65.158 64.805 0.353 RESID 14 (I): CB 37.339 37.339 37.570 -0.231 RESID 14 (I): H 7.823 7.823 7.834 -0.011 RESID 15 (A): N 121.015 121.015 121.445 -0.430 RESID 15 (A): HA 3.719 3.719 3.886 -0.167 RESID 15 (A): C 178.994 178.994 179.032 -0.038 RESID 15 (A): CA 55.890 55.890 55.059 0.831 RESID 15 (A): CB 17.851 17.851 17.907 -0.056 RESID 15 (A): H 7.610 7.610 7.494 0.117 RESID 16 (E): N 117.655 117.655 118.532 -0.877 RESID 16 (E): HA 4.134 4.134 3.737 0.397 RESID 16 (E): C 178.517 178.517 178.431 0.086 RESID 16 (E): CA 58.279 58.279 59.150 -0.871 RESID 16 (E): CB 29.222 29.222 29.661 -0.439 RESID 16 (E): H 7.808 7.808 7.869 -0.061 RESID 17 (E): N 119.648 119.648 119.282 0.366 RESID 17 (E): HA 4.054 4.054 4.045 0.009 RESID 17 (E): C 180.213 180.213 179.141 1.072 RESID 17 (E): CA 59.234 59.234 58.818 0.416 RESID 17 (E): CB 29.152 29.152 29.203 -0.051 RESID 17 (E): H 8.002 8.002 7.825 0.177 RESID 18 (L): N 119.118 119.118 120.309 -1.191 RESID 18 (L): HA 4.100 4.100 4.084 0.016 RESID 18 (L): C 178.233 178.233 178.932 -0.699 RESID 18 (L): CA 57.806 57.806 57.260 0.546 RESID 18 (L): CB 40.871 40.871 41.543 -0.672 RESID 18 (L): H 8.554 8.554 7.800 0.754 RESID 19 (R): N 122.158 122.158 120.262 1.896 RESID 19 (R): HA 3.815 3.815 4.095 -0.280 RESID 19 (R): C 178.686 178.686 178.349 0.337 RESID 19 (R): CA 60.916 60.916 59.947 0.969 RESID 19 (R): CB 29.339 29.339 29.885 -0.546 RESID 19 (R): H 8.274 8.274 7.364 0.910 RESID 20 (K): N 118.130 118.130 118.208 -0.078 RESID 20 (K): HA 3.935 3.935 3.959 -0.024 RESID 20 (K): C 179.078 179.078 178.815 0.263 RESID 20 (K): CA 59.753 59.753 60.006 -0.253 RESID 20 (K): CB 32.440 32.440 31.987 0.453 RESID 20 (K): H 7.977 7.977 7.812 0.165 RESID 21 (E): N 120.451 120.451 119.725 0.726 RESID 21 (E): HA 4.055 4.055 4.124 -0.069 RESID 21 (E): C 178.995 178.995 178.994 0.001 RESID 21 (E): CA 59.103 59.103 59.234 -0.131 RESID 21 (E): CB 29.163 29.163 29.419 -0.256 RESID 21 (E): H 7.813 7.813 7.523 0.290 RESID 22 (V): N 119.654 119.654 119.503 0.151 RESID 22 (V): HA 3.440 3.440 3.691 -0.251 RESID 22 (V): C 176.428 176.428 178.526 -2.098 RESID 22 (V): CA 67.121 67.121 66.604 0.517 RESID 22 (V): CB 31.452 31.452 30.903 0.549 RESID 22 (V): H 8.146 8.146 8.100 0.046 RESID 23 (Q): N 116.884 116.884 117.542 -0.658 RESID 23 (Q): HA 3.952 3.952 4.133 -0.181 RESID 23 (Q): C 177.429 177.429 177.526 -0.097 RESID 23 (Q): CA 58.767 58.767 57.914 0.853 RESID 23 (Q): CB 28.551 28.551 28.292 0.259 RESID 23 (Q): H 7.588 7.588 7.871 -0.283 RESID 24 (K): N 116.529 116.529 116.572 -0.043 RESID 24 (K): HA 3.996 3.996 4.198 -0.202 RESID 24 (K): C 177.508 177.508 178.623 -1.115 RESID 24 (K): CA 58.414 58.414 57.751 0.664 RESID 24 (K): CB 32.917 32.917 32.797 0.120 RESID 24 (K): H 7.544 7.544 7.687 -0.143 RESID 25 (H): N 119.657 119.657 118.378 1.279 RESID 25 (H): HA 4.253 4.253 4.447 -0.194 RESID 25 (H): C 175.915 175.915 175.249 0.666 RESID 25 (H): CA 59.442 59.442 58.494 0.948 RESID 25 (H): CB 31.870 31.870 31.123 0.747 RESID 25 (H): H 7.809 7.809 7.975 -0.166 RESID 26 (D): N 113.221 113.221 115.603 -2.382 RESID 26 (D): HA 4.735 4.735 4.903 -0.168 RESID 26 (D): C 173.856 173.856 174.133 -0.277 RESID 26 (D): CA 51.670 51.670 53.005 -1.335 RESID 26 (D): CB 42.366 42.366 43.225 -0.859 RESID 26 (D): H 8.358 8.358 8.346 0.012 RESID 27 (P): HA 4.566 4.566 4.871 -0.305 RESID 27 (P): C 176.845 176.845 176.386 0.459 RESID 27 (P): CA 63.877 63.877 63.159 0.718 RESID 27 (P): CB 32.285 32.285 31.736 0.549 RESID 28 (N): N 115.529 115.529 117.097 -1.568 RESID 28 (N): HA 4.672 4.672 4.787 -0.115 RESID 28 (N): C 175.632 175.632 175.548 0.084 RESID 28 (N): CA 53.815 53.815 53.477 0.338 RESID 28 (N): CB 39.094 39.094 39.543 -0.449 RESID 28 (N): H 8.570 8.570 8.043 0.527 RESID 29 (V): N 121.867 121.867 121.500 0.367 RESID 29 (V): HA 3.884 3.884 3.819 0.065 RESID 29 (V): C 175.085 175.085 176.100 -1.015 RESID 29 (V): CA 63.175 63.175 63.455 -0.280 RESID 29 (V): CB 31.998 31.998 31.851 0.147 RESID 29 (V): H 7.465 7.465 7.620 -0.155 RESID 30 (K): N 130.242 130.242 127.726 2.516 RESID 30 (K): HA 4.434 4.434 4.324 0.110 RESID 30 (K): C 175.093 175.093 175.897 -0.804 RESID 30 (K): CA 55.373 55.373 56.172 -0.799 RESID 30 (K): CB 32.427 32.427 33.052 -0.625 RESID 30 (K): H 9.036 9.036 8.470 0.566 RESID 31 (T): N 113.173 113.173 112.547 0.626 RESID 31 (T): HA 5.688 5.688 5.325 0.362 RESID 31 (T): C 174.708 174.708 173.275 1.433 RESID 31 (T): CA 58.537 58.537 60.264 -1.727 RESID 31 (T): CB 71.419 71.419 71.086 0.333 RESID 31 (T): H 8.185 8.185 8.289 -0.104 RESID 32 (V): N 122.168 122.168 123.484 -1.316 RESID 32 (V): HA 4.895 4.895 4.748 0.147 RESID 32 (V): C 173.388 173.388 173.714 -0.326 RESID 32 (V): CA 58.733 58.733 58.956 -0.223 RESID 32 (V): CB 33.904 33.904 35.462 -1.558 RESID 32 (V): H 8.968 8.968 8.361 0.607 RESID 33 (P): HA 4.974 4.974 4.761 0.213 RESID 33 (P): C 177.848 177.848 177.963 -0.115 RESID 33 (P): CA 62.342 62.342 62.563 -0.221 RESID 33 (P): CB 33.021 33.021 32.278 0.743 RESID 34 (T): N 114.266 114.266 111.837 2.429 RESID 34 (T): HA 4.118 4.118 4.316 -0.199 RESID 34 (T): C 176.879 176.879 176.226 0.653 RESID 34 (T): CA 64.607 64.607 65.548 -0.941 RESID 34 (T): CB 68.311 68.311 69.067 -0.756 RESID 34 (T): H 9.033 9.033 8.558 0.475 RESID 35 (K): HA 4.245 4.245 4.259 -0.014 RESID 35 (K): C 176.639 176.639 176.561 0.078 RESID 35 (K): CA 58.134 58.134 57.270 0.864 RESID 35 (K): CB 32.303 32.303 31.829 0.474 RESID 36 (D): N 120.993 120.993 120.691 0.302 RESID 36 (D): HA 5.015 5.015 4.846 0.169 RESID 36 (D): C 176.202 176.202 175.818 0.384 RESID 36 (D): CA 53.436 53.436 53.784 -0.348 RESID 36 (D): CB 41.110 41.110 41.004 0.106 RESID 36 (D): H 7.726 7.726 7.642 0.084 RESID 37 (K): HA 3.988 3.988 3.855 0.133 RESID 37 (K): C 177.948 177.948 177.832 0.116 RESID 37 (K): CA 59.308 59.308 59.987 -0.679 RESID 37 (K): CB 32.848 32.848 32.542 0.306 RESID 38 (E): N 119.141 119.141 117.760 1.381 RESID 38 (E): HA 4.250 4.250 4.080 0.170 RESID 38 (E): C 178.054 178.054 178.925 -0.871 RESID 38 (E): CA 58.502 58.502 59.060 -0.558 RESID 38 (E): CB 29.207 29.207 29.180 0.027 RESID 38 (E): H 8.883 8.883 8.721 0.162 RESID 39 (K): N 118.440 118.440 119.166 -0.726 RESID 39 (K): HA 4.507 4.507 4.141 0.366 RESID 39 (K): C 177.126 177.126 178.743 -1.617 RESID 39 (K): CA 56.307 56.307 58.481 -2.174 RESID 39 (K): CB 32.424 32.424 32.200 0.224 RESID 39 (K): H 8.064 8.064 7.361 0.703 RESID 40 (V): N 118.130 118.130 120.454 -2.324 RESID 40 (V): HA 3.395 3.395 3.562 -0.167 RESID 40 (V): C 176.934 176.934 177.404 -0.470 RESID 40 (V): CA 67.621 67.621 67.198 0.423 RESID 40 (V): CB 31.655 31.655 31.284 0.371 RESID 40 (V): H 7.308 7.308 8.027 -0.719 RESID 41 (K): N 118.555 118.555 118.658 -0.103 RESID 41 (K): HA 3.643 3.643 3.729 -0.086 RESID 41 (K): C 178.363 178.363 178.234 0.129 RESID 41 (K): CA 61.287 61.287 60.238 1.049 RESID 41 (K): CB 31.454 31.454 31.669 -0.215 RESID 41 (K): H 8.150 8.150 8.165 -0.015 RESID 42 (E): N 119.454 119.454 117.660 1.794 RESID 42 (E): HA 4.098 4.098 4.048 0.050 RESID 42 (E): C 179.552 179.552 179.105 0.447 RESID 42 (E): CA 59.256 59.256 59.422 -0.167 RESID 42 (E): CB 29.594 29.594 29.002 0.592 RESID 42 (E): H 8.067 8.067 7.613 0.454 RESID 43 (E): N 118.427 118.427 118.891 -0.464 RESID 43 (E): HA 4.295 4.295 4.169 0.126 RESID 43 (E): C 180.076 180.076 179.431 0.645 RESID 43 (E): CA 58.455 58.455 58.389 0.066 RESID 43 (E): CB 28.645 28.645 29.305 -0.660 RESID 43 (E): H 8.189 8.189 7.859 0.330 RESID 44 (I): N 122.905 122.905 121.090 1.815 RESID 44 (I): HA 3.635 3.635 3.656 -0.021 RESID 44 (I): C 176.828 176.828 177.724 -0.896 RESID 44 (I): CA 66.397 66.397 66.057 0.340 RESID 44 (I): CB 37.539 37.539 37.937 -0.398 RESID 44 (I): H 8.734 8.734 8.530 0.204 RESID 45 (E): N 120.098 120.098 120.716 -0.618 RESID 45 (E): HA 4.139 4.139 4.122 0.017 RESID 45 (E): C 178.930 178.930 179.005 -0.075 RESID 45 (E): CA 59.489 59.489 59.532 -0.043 RESID 45 (E): CB 29.148 29.148 29.656 -0.508 RESID 45 (E): H 8.099 8.099 7.846 0.253 RESID 46 (K): N 118.360 118.360 118.725 -0.365 RESID 46 (K): HA 4.009 4.009 4.089 -0.080 RESID 46 (K): C 178.775 178.775 178.985 -0.210 RESID 46 (K): CA 59.902 59.902 59.000 0.902 RESID 46 (K): CB 32.702 32.702 32.352 0.350 RESID 46 (K): H 7.854 7.854 7.990 -0.136 RESID 47 (A): N 122.551 122.551 122.580 -0.029 RESID 47 (A): HA 4.128 4.128 4.064 0.064 RESID 47 (A): C 180.095 180.095 179.022 1.073 RESID 47 (A): CA 55.403 55.403 55.081 0.322 RESID 47 (A): CB 17.705 17.705 18.530 -0.825 RESID 47 (A): H 8.135 8.135 7.955 0.180 RESID 48 (R): N 118.945 118.945 118.479 0.466 RESID 48 (R): HA 4.057 4.057 3.953 0.104 RESID 48 (R): C 179.960 179.960 178.500 1.460 RESID 48 (R): CA 59.287 59.287 59.246 0.041 RESID 48 (R): CB 29.452 29.452 30.101 -0.649 RESID 48 (R): H 8.655 8.655 8.102 0.553 RESID 49 (K): N 119.557 119.557 118.749 0.808 RESID 49 (K): HA 4.057 4.057 4.125 -0.068 RESID 49 (K): C 178.288 178.288 178.594 -0.306 RESID 49 (K): CA 58.970 58.970 58.568 0.402 RESID 49 (K): CB 32.653 32.653 32.226 0.427 RESID 49 (K): H 8.058 8.058 7.777 0.281 RESID 50 (Q): N 115.215 115.215 114.972 0.243 RESID 50 (Q): HA 4.377 4.377 4.377 -0.000 RESID 50 (Q): C 176.439 176.439 176.388 0.051 RESID 50 (Q): CA 55.973 55.973 55.781 0.192 RESID 50 (Q): CB 29.808 29.808 29.677 0.131 RESID 50 (Q): H 7.938 7.938 7.539 0.399 RESID 51 (G): N 109.413 109.413 107.354 2.059 RESID 51 (G): C 174.570 174.570 173.933 0.637 RESID 51 (G): CA 46.595 46.595 44.821 1.774 RESID 51 (G): H 8.070 8.070 8.145 -0.075 RESID 52 (R): N 119.414 119.414 122.089 -2.675 RESID 52 (R): HA 4.902 4.902 4.859 0.043 RESID 52 (R): C 173.093 173.093 174.952 -1.859 RESID 52 (R): CA 52.977 52.977 53.316 -0.339 RESID 52 (R): CB 32.410 32.410 31.106 1.304 RESID 52 (R): H 7.950 7.950 7.648 0.302 RESID 53 (P): HA 5.074 5.074 4.759 0.315 RESID 53 (P): C 174.179 174.179 175.582 -1.403 RESID 53 (P): CA 61.977 61.977 62.505 -0.528 RESID 53 (P): CB 32.534 32.534 33.167 -0.633 RESID 54 (I): N 115.161 115.161 117.335 -2.174 RESID 54 (I): HA 4.958 4.958 4.718 0.240 RESID 54 (I): C 172.097 172.097 173.704 -1.607 RESID 54 (I): CA 58.773 58.773 59.685 -0.912 RESID 54 (I): CB 41.735 41.735 41.277 0.458 RESID 54 (I): H 7.718 7.718 8.437 -0.719 RESID 55 (V): N 126.019 126.019 129.814 -3.795 RESID 55 (V): HA 4.880 4.880 4.362 0.518 RESID 55 (V): C 173.844 173.844 174.822 -0.978 RESID 55 (V): CA 60.293 60.293 61.346 -1.053 RESID 55 (V): CB 33.268 33.268 31.811 1.457 RESID 55 (V): H 8.352 8.352 8.777 -0.425 RESID 56 (V): N 127.584 127.584 128.068 -0.484 RESID 56 (V): HA 4.441 4.441 4.381 0.060 RESID 56 (V): C 173.968 173.968 174.811 -0.843 RESID 56 (V): CA 60.543 60.543 61.846 -1.303 RESID 56 (V): CB 34.380 34.380 32.854 1.526 RESID 56 (V): H 9.291 9.291 8.530 0.761 RESID 57 (F): N 125.432 125.432 125.784 -0.352 RESID 57 (F): HA 4.930 4.930 5.243 -0.313 RESID 57 (F): C 174.987 174.987 175.294 -0.307 RESID 57 (F): CA 58.208 58.208 56.390 1.818 RESID 57 (F): CB 39.886 39.886 41.391 -1.505 RESID 57 (F): H 8.585 8.585 8.603 -0.018 RESID 58 (V): N 123.763 123.763 122.764 0.999 RESID 58 (V): HA 4.202 4.202 4.439 -0.237 RESID 58 (V): C 174.791 174.791 174.337 0.454 RESID 58 (V): CA 60.881 60.881 60.752 0.129 RESID 58 (V): CB 34.712 34.712 35.722 -1.010 RESID 58 (V): H 9.008 9.008 8.971 0.037 RESID 59 (R): N 127.924 127.924 128.300 -0.376 RESID 59 (R): HA 4.582 4.582 4.868 -0.286 RESID 59 (R): C 177.755 177.755 177.725 0.030 RESID 59 (R): CA 56.538 56.538 55.165 1.373 RESID 59 (R): CB 30.513 30.513 29.675 0.838 RESID 59 (R): H 8.820 8.820 8.809 0.011 RESID 60 (G): N 110.441 110.441 116.601 -6.160 RESID 60 (G): C 174.818 174.818 175.519 -0.701 RESID 60 (G): CA 46.988 46.988 46.953 0.035 RESID 60 (G): H 8.200 8.200 8.396 -0.196 RESID 61 (G): N 109.411 109.411 111.852 -2.441 RESID 61 (G): C 174.550 174.550 175.475 -0.925 RESID 61 (G): CA 45.431 45.431 45.674 -0.243 RESID 61 (G): H 7.995 7.995 8.247 -0.252 RESID 62 (D): N 122.920 122.920 121.125 1.795 RESID 62 (D): HA 5.021 5.021 4.637 0.384 RESID 62 (D): C 176.247 176.247 176.683 -0.436 RESID 62 (D): CA 52.527 52.527 55.632 -3.105 RESID 62 (D): CB 39.815 39.815 40.635 -0.820 RESID 62 (D): H 8.090 8.090 7.732 0.358 RESID 63 (D): N 121.058 121.058 120.887 0.171 RESID 63 (D): HA 4.266 4.266 4.270 -0.004 RESID 63 (D): C 178.418 178.418 177.759 0.659 RESID 63 (D): CA 57.341 57.341 57.605 -0.265 RESID 63 (D): CB 41.572 41.572 41.276 0.296 RESID 63 (D): H 8.023 8.023 7.954 0.069 RESID 64 (E): N 119.564 119.564 118.604 0.960 RESID 64 (E): HA 4.051 4.051 4.091 -0.040 RESID 64 (E): C 178.321 178.321 178.556 -0.235 RESID 64 (E): CA 59.382 59.382 58.828 0.554 RESID 64 (E): CB 29.044 29.044 29.630 -0.586 RESID 64 (E): H 8.760 8.760 8.000 0.760 RESID 65 (R): N 119.839 119.839 118.072 1.767 RESID 65 (R): HA 4.196 4.196 4.254 -0.058 RESID 65 (R): C 178.305 178.305 178.078 0.227 RESID 65 (R): CA 59.052 59.052 58.587 0.465 RESID 65 (R): CB 30.637 30.637 30.557 0.080 RESID 65 (R): H 7.643 7.643 7.428 0.215 RESID 66 (A): N 118.984 118.984 122.500 -3.516 RESID 66 (A): HA 3.866 3.866 4.138 -0.272 RESID 66 (A): C 178.638 178.638 179.052 -0.414 RESID 66 (A): CA 55.466 55.466 55.076 0.390 RESID 66 (A): CB 18.361 18.361 18.204 0.157 RESID 66 (A): H 7.782 7.782 8.232 -0.450 RESID 67 (K): N 117.711 117.711 116.804 0.907 RESID 67 (K): HA 4.019 4.019 4.026 -0.007 RESID 67 (K): C 178.363 178.363 178.082 0.281 RESID 67 (K): CA 59.573 59.573 59.627 -0.054 RESID 67 (K): CB 32.224 32.224 31.832 0.392 RESID 67 (K): H 8.010 8.010 7.915 0.095 RESID 68 (D): N 119.581 119.581 120.253 -0.672 RESID 68 (D): HA 4.414 4.414 4.535 -0.121 RESID 68 (D): C 179.235 179.235 178.609 0.626 RESID 68 (D): CA 57.494 57.494 57.306 0.188 RESID 68 (D): CB 41.387 41.387 40.811 0.576 RESID 68 (D): H 7.999 7.999 7.397 0.602 RESID 69 (I): N 119.307 119.307 120.715 -1.408 RESID 69 (I): HA 3.593 3.593 3.659 -0.066 RESID 69 (I): C 176.927 176.927 177.994 -1.067 RESID 69 (I): CA 65.226 65.226 65.239 -0.013 RESID 69 (I): CB 37.863 37.863 37.601 0.262 RESID 69 (I): H 8.283 8.283 7.917 0.366 RESID 70 (A): N 121.395 121.395 122.337 -0.942 RESID 70 (A): HA 3.732 3.732 3.717 0.015 RESID 70 (A): C 178.770 178.770 179.018 -0.248 RESID 70 (A): CA 55.541 55.541 55.097 0.444 RESID 70 (A): CB 18.144 18.144 17.648 0.496 RESID 70 (A): H 8.200 8.200 7.994 0.206 RESID 71 (E): N 116.210 116.210 119.900 -3.690 RESID 71 (E): HA 4.146 4.146 4.222 -0.076 RESID 71 (E): C 179.215 179.215 178.908 0.307 RESID 71 (E): CA 59.433 59.433 58.966 0.467 RESID 71 (E): CB 29.584 29.584 29.962 -0.378 RESID 71 (E): H 8.402 8.402 7.962 0.440 RESID 72 (Y): N 121.372 121.372 120.480 0.892 RESID 72 (Y): HA 4.202 4.202 4.161 0.041 RESID 72 (Y): C 176.699 176.699 176.996 -0.297 RESID 72 (Y): CA 61.306 61.306 61.166 0.140 RESID 72 (Y): CB 38.239 38.239 38.350 -0.111 RESID 72 (Y): H 8.031 8.031 8.055 -0.024 RESID 73 (A): N 119.994 119.994 120.952 -0.958 RESID 73 (A): HA 3.611 3.611 3.670 -0.059 RESID 73 (A): C 178.786 178.786 178.943 -0.157 RESID 73 (A): CA 55.171 55.171 55.374 -0.203 RESID 73 (A): CB 18.501 18.501 17.923 0.578 RESID 73 (A): H 8.588 8.588 8.199 0.389 RESID 74 (Q): N 116.775 116.775 117.926 -1.151 RESID 74 (Q): HA 4.307 4.307 4.096 0.211 RESID 74 (Q): C 180.672 180.672 177.968 2.704 RESID 74 (Q): CA 59.176 59.176 58.114 1.062 RESID 74 (Q): CB 29.197 29.197 28.986 0.211 RESID 74 (Q): H 8.382 8.382 8.008 0.374 RESID 75 (K): N 122.969 122.969 119.685 3.284 RESID 75 (K): HA 4.056 4.056 4.060 -0.004 RESID 75 (K): C 178.547 178.547 178.483 0.064 RESID 75 (K): CA 59.227 59.227 58.382 0.845 RESID 75 (K): CB 31.763 31.763 32.109 -0.346 RESID 75 (K): H 8.248 8.248 7.666 0.582 RESID 76 (E): N 117.058 117.058 115.085 1.973 RESID 76 (E): HA 4.095 4.095 4.158 -0.063 RESID 76 (E): C 176.070 176.070 176.575 -0.505 RESID 76 (E): CA 55.858 55.858 56.259 -0.401 RESID 76 (E): CB 29.798 29.798 29.653 0.145 RESID 76 (E): H 7.522 7.522 7.570 -0.048 RESID 77 (G): N 106.537 106.537 106.845 -0.308 RESID 77 (G): C 174.570 174.570 174.588 -0.018 RESID 77 (G): CA 45.479 45.479 45.421 0.058 RESID 77 (G): H 7.797 7.797 7.392 0.405 RESID 78 (L): N 121.257 121.257 119.245 2.012 RESID 78 (L): HA 4.406 4.406 4.468 -0.062 RESID 78 (L): C 176.139 176.139 176.969 -0.830 RESID 78 (L): CA 54.304 54.304 53.502 0.802 RESID 78 (L): CB 42.112 42.112 43.292 -1.180 RESID 78 (L): H 8.008 8.008 7.563 0.445 RESID 79 (R): N 121.135 121.135 121.276 -0.141 RESID 79 (R): HA 4.404 4.404 4.293 0.111 RESID 79 (R): C 174.598 174.598 175.075 -0.477 RESID 79 (R): CA 55.884 55.884 56.434 -0.550 RESID 79 (R): CB 31.367 31.367 30.021 1.346 RESID 79 (R): H 8.062 8.062 8.275 -0.213 RESID 80 (V): N 123.517 123.517 126.264 -2.747 RESID 80 (V): HA 4.765 4.765 4.722 0.043 RESID 80 (V): C 175.373 175.373 174.982 0.391 RESID 80 (V): CA 61.637 61.637 61.700 -0.063 RESID 80 (V): CB 34.003 34.003 32.719 1.284 RESID 80 (V): H 8.377 8.377 8.713 -0.336 RESID 81 (I): N 129.083 129.083 128.718 0.365 RESID 81 (I): HA 4.883 4.883 4.847 0.036 RESID 81 (I): C 173.899 173.899 175.145 -1.246 RESID 81 (I): CA 59.726 59.726 58.495 1.232 RESID 81 (I): CB 41.082 41.082 38.540 2.542 RESID 81 (I): H 8.812 8.812 8.777 0.035 RESID 82 (V): N 126.531 126.531 128.859 -2.328 RESID 82 (V): HA 4.987 4.987 4.666 0.321 RESID 82 (V): C 174.164 174.164 175.150 -0.986 RESID 82 (V): CA 60.324 60.324 61.381 -1.057 RESID 82 (V): CB 34.417 34.417 32.963 1.454 RESID 82 (V): H 9.085 9.085 8.438 0.647 RESID 83 (I): N 127.143 127.143 128.969 -1.826 RESID 83 (I): HA 4.904 4.904 4.888 0.016 RESID 83 (I): C 174.044 174.044 175.687 -1.643 RESID 83 (I): CA 60.016 60.016 60.159 -0.143 RESID 83 (I): CB 39.816 39.816 39.041 0.775 RESID 83 (I): H 9.391 9.391 8.758 0.633 RESID 84 (I): N 126.750 126.750 128.755 -2.005 RESID 84 (I): HA 4.446 4.446 4.696 -0.250 RESID 84 (I): C 174.788 174.788 175.816 -1.028 RESID 84 (I): CA 61.052 61.052 60.697 0.355 RESID 84 (I): CB 40.032 40.032 39.412 0.620 RESID 84 (I): H 8.714 8.714 8.553 0.161 RESID 85 (V): N 127.160 127.160 128.348 -1.188 RESID 85 (V): HA 4.979 4.979 5.017 -0.038 RESID 85 (V): C 176.539 176.539 174.858 1.681 RESID 85 (V): CA 60.062 60.062 60.380 -0.318 RESID 85 (V): CB 31.874 31.874 31.426 0.448 RESID 85 (V): H 8.464 8.464 8.932 -0.468 RESID 86 (S): N 121.723 121.723 120.036 1.687 RESID 86 (S): HA 4.490 4.490 4.801 -0.311 RESID 86 (S): C 172.447 172.447 173.683 -1.236 RESID 86 (S): CA 58.131 58.131 57.500 0.631 RESID 86 (S): CB 64.121 64.121 65.452 -1.331 RESID 86 (S): H 8.725 8.725 8.027 0.698 RESID 87 (Q): N 121.657 121.657 122.007 -0.350 RESID 87 (Q): HA 4.569 4.569 4.323 0.246 RESID 87 (Q): C 175.732 175.732 175.927 -0.195 RESID 87 (Q): CA 56.426 56.426 56.866 -0.440 RESID 87 (Q): CB 29.119 29.119 29.182 -0.063 RESID 87 (Q): H 8.516 8.516 8.726 -0.210 RESID 88 (D): N 121.146 121.146 122.840 -1.694 RESID 88 (D): HA 4.700 4.700 4.722 -0.022 RESID 88 (D): C 175.752 175.752 176.243 -0.491 RESID 88 (D): CA 53.079 53.079 54.718 -1.639 RESID 88 (D): CB 41.203 41.203 40.991 0.212 RESID 88 (D): H 8.459 8.459 7.653 0.806 RESID 89 (E): N 125.736 125.736 124.362 1.374 RESID 89 (E): HA 3.934 3.934 3.877 0.057 RESID 89 (E): C 178.820 178.820 178.022 0.798 RESID 89 (E): CA 59.544 59.544 59.704 -0.160 RESID 89 (E): CB 29.627 29.627 29.654 -0.027 RESID 89 (E): H 8.840 8.840 8.895 -0.055 RESID 90 (E): N 119.813 119.813 118.068 1.745 RESID 90 (E): HA 4.236 4.236 4.043 0.193 RESID 90 (E): C 178.385 178.385 178.735 -0.350 RESID 90 (E): CA 58.807 58.807 59.298 -0.491 RESID 90 (E): CB 29.177 29.177 28.820 0.357 RESID 90 (E): H 8.300 8.300 8.845 -0.545 RESID 91 (A): N 123.211 123.211 121.862 1.349 RESID 91 (A): HA 4.131 4.131 4.213 -0.082 RESID 91 (A): C 181.895 181.895 179.747 2.148 RESID 91 (A): CA 54.700 54.700 54.700 0.000 RESID 91 (A): CB 17.881 17.881 18.291 -0.410 RESID 91 (A): H 7.670 7.670 7.307 0.363 RESID 92 (L): N 118.903 118.903 119.334 -0.431 RESID 92 (L): HA 4.005 4.005 3.881 0.124 RESID 92 (L): C 177.951 177.951 179.306 -1.355 RESID 92 (L): CA 57.950 57.950 58.000 -0.050 RESID 92 (L): CB 42.182 42.182 41.657 0.525 RESID 92 (L): H 8.190 8.190 7.711 0.479 RESID 93 (R): N 118.916 118.916 118.076 0.840 RESID 93 (R): HA 4.098 4.098 4.153 -0.055 RESID 93 (R): C 178.775 178.775 178.838 -0.063 RESID 93 (R): CA 59.342 59.342 59.942 -0.600 RESID 93 (R): CB 30.145 30.145 29.987 0.158 RESID 93 (R): H 7.868 7.868 8.306 -0.438 RESID 94 (K): N 118.989 118.989 119.372 -0.383 RESID 94 (K): HA 4.057 4.057 4.112 -0.055 RESID 94 (K): C 179.270 179.270 179.058 0.212 RESID 94 (K): CA 59.235 59.235 59.783 -0.548 RESID 94 (K): CB 32.434 32.434 31.891 0.543 RESID 94 (K): H 8.236 8.236 8.052 0.184 RESID 95 (G): N 107.084 107.084 107.141 -0.057 RESID 95 (G): C 175.285 175.285 175.981 -0.696 RESID 95 (G): CA 47.045 47.045 46.542 0.502 RESID 95 (G): H 8.296 8.296 7.895 0.401 RESID 96 (Y): N 121.591 121.591 123.417 -1.826 RESID 96 (Y): HA 4.046 4.046 4.127 -0.081 RESID 96 (Y): C 176.428 176.428 177.436 -1.008 RESID 96 (Y): CA 61.444 61.444 61.178 0.265 RESID 96 (Y): CB 38.590 38.590 38.519 0.071 RESID 96 (Y): H 8.372 8.372 8.430 -0.058 RESID 97 (E): N 117.883 117.883 117.344 0.539 RESID 97 (E): HA 3.831 3.831 3.668 0.163 RESID 97 (E): C 178.775 178.775 178.668 0.107 RESID 97 (E): CA 59.249 59.249 58.884 0.365 RESID 97 (E): CB 29.542 29.542 29.354 0.188 RESID 97 (E): H 8.205 8.205 8.051 0.154 RESID 98 (D): N 117.644 117.644 120.725 -3.081 RESID 98 (D): HA 4.345 4.345 4.337 0.008 RESID 98 (D): C 177.978 177.978 178.366 -0.388 RESID 98 (D): CA 57.113 57.113 57.283 -0.170 RESID 98 (D): CB 41.991 41.991 40.970 1.021 RESID 98 (D): H 8.139 8.139 7.765 0.374 RESID 99 (K): N 116.691 116.691 118.523 -1.832 RESID 99 (K): HA 4.024 4.024 4.092 -0.068 RESID 99 (K): C 178.061 178.061 178.882 -0.821 RESID 99 (K): CA 58.006 58.006 58.639 -0.633 RESID 99 (K): CB 32.376 32.376 32.455 -0.078 RESID 99 (K): H 7.886 7.886 7.865 0.021 RESID 100 (K): N 120.645 120.645 120.558 0.087 RESID 100 (K): HA 4.074 4.074 4.250 -0.176 RESID 100 (K): C 180.486 180.486 178.475 2.011 RESID 100 (K): CA 58.183 58.183 58.992 -0.809 RESID 100 (K): CB 31.366 31.366 32.108 -0.742 RESID 100 (K): H 8.395 8.395 7.707 0.688 RESID 101 (K): N 119.297 119.297 117.376 1.921 RESID 101 (K): HA 4.082 4.082 4.016 0.066 RESID 101 (K): C 177.669 177.669 178.530 -0.861 RESID 101 (K): CA 58.466 58.466 58.247 0.219 RESID 101 (K): CB 32.245 32.245 32.368 -0.123 RESID 101 (K): H 7.713 7.713 7.687 0.026 RESID 102 (K): N 116.847 116.847 116.293 0.554 RESID 102 (K): HA 4.093 4.093 4.071 0.022 RESID 102 (K): C 176.357 176.357 176.109 0.248 RESID 102 (K): CA 55.789 55.789 56.340 -0.551 RESID 102 (K): CB 32.003 32.003 32.423 -0.421 RESID 102 (K): H 7.124 7.124 7.248 -0.124 RESID 103 (G): N 105.781 105.781 105.889 -0.108 RESID 103 (G): C 174.378 174.378 174.286 0.092 RESID 103 (G): CA 45.054 45.054 44.663 0.391 RESID 103 (G): H 7.771 7.771 7.241 0.530 RESID 104 (Y): N 119.257 119.257 118.419 0.838 RESID 104 (Y): HA 4.938 4.938 4.744 0.194 RESID 104 (Y): C 175.223 175.223 175.193 0.030 RESID 104 (Y): CA 54.451 54.451 54.996 -0.545 RESID 104 (Y): CB 37.745 37.745 39.502 -1.757 RESID 104 (Y): H 6.914 6.914 7.544 -0.630 RESID 105 (D): N 122.574 122.574 124.825 -2.251 RESID 105 (D): HA 4.781 4.781 4.655 0.126 RESID 105 (D): C 174.818 174.818 175.187 -0.369 RESID 105 (D): CA 54.215 54.215 54.797 -0.582 RESID 105 (D): CB 41.801 41.801 40.825 0.976 RESID 105 (D): H 8.223 8.223 8.558 -0.335 RESID 106 (V): N 121.990 121.990 122.951 -0.961 RESID 106 (V): HA 5.257 5.257 4.761 0.496 RESID 106 (V): C 173.835 173.835 175.726 -1.891 RESID 106 (V): CA 60.042 60.042 60.666 -0.624 RESID 106 (V): CB 34.379 34.379 32.426 1.953 RESID 106 (V): H 7.876 7.876 8.021 -0.145 RESID 107 (Y): N 125.444 125.444 127.465 -2.021 RESID 107 (Y): HA 5.007 5.007 4.782 0.225 RESID 107 (Y): C 174.765 174.765 175.232 -0.467 RESID 107 (Y): CA 56.065 56.065 57.215 -1.151 RESID 107 (Y): CB 41.889 41.889 40.721 1.168 RESID 107 (Y): H 9.400 9.400 9.054 0.346 RESID 108 (T): N 111.100 111.100 115.115 -4.015 RESID 108 (T): HA 5.212 5.212 4.731 0.481 RESID 108 (T): C 174.350 174.350 173.695 0.655 RESID 108 (T): CA 59.514 59.514 60.102 -0.588 RESID 108 (T): CB 70.911 70.911 70.398 0.513 RESID 108 (T): H 8.801 8.801 8.373 0.428 RESID 109 (S): N 114.650 114.650 119.444 -4.794 RESID 109 (S): HA 4.901 4.901 4.893 0.008 RESID 109 (S): C 172.399 172.399 173.737 -1.338 RESID 109 (S): CA 57.974 57.974 56.720 1.254 RESID 109 (S): CB 67.764 67.764 66.153 1.611 RESID 109 (S): H 8.565 8.565 8.131 0.434 RESID 110 (R): N 119.807 119.807 117.470 2.337 RESID 110 (R): HA 5.009 5.009 4.903 0.106 RESID 110 (R): C 175.995 175.995 176.562 -0.567 RESID 110 (R): CA 56.009 56.009 55.949 0.060 RESID 110 (R): CB 31.817 31.817 32.249 -0.432 RESID 110 (R): H 8.948 8.948 8.329 0.619 RESID 111 (N): N 110.690 110.690 114.269 -3.579 RESID 111 (N): HA 4.633 4.633 4.725 -0.092 RESID 111 (N): C 174.460 174.460 174.504 -0.044 RESID 111 (N): CA 51.370 51.370 53.033 -1.663 RESID 111 (N): CB 40.117 40.117 38.600 1.517 RESID 111 (N): H 7.426 7.426 7.887 -0.461 RESID 112 (E): N 119.451 119.451 119.118 0.333 RESID 112 (E): HA 3.808 3.808 3.942 -0.134 RESID 112 (E): C 176.445 176.445 177.375 -0.930 RESID 112 (E): CA 60.193 60.193 59.929 0.264 RESID 112 (E): CB 30.606 30.606 29.334 1.272 RESID 112 (E): H 9.529 9.529 8.716 0.813 RESID 113 (D): N 120.739 120.739 118.602 2.137 RESID 113 (D): HA 4.369 4.369 4.374 -0.005 RESID 113 (D): C 179.043 179.043 179.403 -0.360 RESID 113 (D): CA 58.105 58.105 57.402 0.703 RESID 113 (D): CB 40.947 40.947 40.502 0.445 RESID 113 (D): H 8.256 8.256 8.368 -0.112 RESID 114 (E): N 119.817 119.817 120.735 -0.918 RESID 114 (E): HA 4.050 4.050 4.059 -0.009 RESID 114 (E): C 178.770 178.770 178.248 0.522 RESID 114 (E): CA 59.240 59.240 58.724 0.516 RESID 114 (E): CB 30.656 30.656 28.935 1.721 RESID 114 (E): H 8.577 8.577 7.743 0.834 RESID 115 (A): N 121.470 121.470 122.801 -1.331 RESID 115 (A): HA 4.055 4.055 3.948 0.107 RESID 115 (A): C 178.962 178.962 179.215 -0.253 RESID 115 (A): CA 55.213 55.213 55.460 -0.247 RESID 115 (A): CB 19.857 19.857 18.315 1.542 RESID 115 (A): H 8.358 8.358 8.154 0.204 RESID 116 (K): N 117.285 117.285 118.500 -1.215 RESID 116 (K): HA 3.658 3.658 4.027 -0.369 RESID 116 (K): C 178.583 178.583 178.664 -0.081 RESID 116 (K): CA 60.917 60.917 59.492 1.425 RESID 116 (K): CB 32.811 32.811 32.543 0.268 RESID 116 (K): H 8.350 8.350 8.166 0.184 RESID 117 (K): N 118.433 118.433 117.624 0.809 RESID 117 (K): HA 3.986 3.986 4.108 -0.122 RESID 117 (K): C 179.380 179.380 178.988 0.392 RESID 117 (K): CA 59.605 59.605 59.171 0.434 RESID 117 (K): CB 32.382 32.382 31.943 0.439 RESID 117 (K): H 7.345 7.345 7.501 -0.156 RESID 118 (K): N 118.166 118.166 119.276 -1.110 RESID 118 (K): HA 3.939 3.939 3.906 0.033 RESID 118 (K): C 178.088 178.088 178.802 -0.714 RESID 118 (K): CA 57.556 57.556 57.514 0.042 RESID 118 (K): CB 31.140 31.140 31.583 -0.443 RESID 118 (K): H 8.130 8.130 8.088 0.042 RESID 119 (L): N 120.654 120.654 121.449 -0.795 RESID 119 (L): HA 3.784 3.784 4.017 -0.233 RESID 119 (L): C 177.567 177.567 178.164 -0.597 RESID 119 (L): CA 57.914 57.914 57.545 0.369 RESID 119 (L): CB 42.174 42.174 41.690 0.484 RESID 119 (L): H 8.592 8.592 7.800 0.792 RESID 120 (K): N 118.314 118.314 119.116 -0.802 RESID 120 (K): HA 3.545 3.545 3.654 -0.109 RESID 120 (K): C 178.624 178.624 178.909 -0.285 RESID 120 (K): CA 60.290 60.290 60.094 0.196 RESID 120 (K): CB 31.764 31.764 32.115 -0.351 RESID 120 (K): H 7.753 7.753 7.790 -0.037 RESID 121 (E): N 118.446 118.446 119.141 -0.695 RESID 121 (E): HA 4.006 4.006 4.230 -0.224 RESID 121 (E): C 178.744 178.744 178.878 -0.134 RESID 121 (E): CA 59.539 59.539 59.042 0.497 RESID 121 (E): CB 29.363 29.363 29.447 -0.084 RESID 121 (E): H 7.777 7.777 7.982 -0.205 RESID 122 (A): N 121.333 121.333 122.102 -0.769 RESID 122 (A): HA 3.956 3.956 4.221 -0.265 RESID 122 (A): C 179.973 179.973 179.458 0.515 RESID 122 (A): CA 54.960 54.960 54.943 0.017 RESID 122 (A): CB 18.428 18.428 18.561 -0.133 RESID 122 (A): H 8.229 8.229 7.660 0.569 RESID 123 (L): N 118.790 118.790 118.787 0.003 RESID 123 (L): HA 3.780 3.780 4.153 -0.373 RESID 123 (L): C 179.703 179.703 179.519 0.184 RESID 123 (L): CA 57.889 57.889 57.284 0.605 RESID 123 (L): CB 40.852 40.852 41.933 -1.081 RESID 123 (L): H 8.177 8.177 7.777 0.400 RESID 124 (E): N 120.881 120.881 118.945 1.936 RESID 124 (E): HA 4.144 4.144 4.365 -0.221 RESID 124 (E): C 179.732 179.732 178.850 0.882 RESID 124 (E): CA 59.439 59.439 58.661 0.778 RESID 124 (E): CB 29.520 29.520 29.595 -0.075 RESID 124 (E): H 8.393 8.393 8.348 0.045 RESID 125 (K): N 119.526 119.526 118.916 0.610 RESID 125 (K): HA 4.259 4.259 4.234 0.025 RESID 125 (K): C 177.862 177.862 176.323 1.539 RESID 125 (K): CA 57.945 57.945 57.889 0.056 RESID 125 (K): CB 32.357 32.357 33.129 -0.772 RESID 125 (K): H 8.290 8.290 7.945 0.345 RESID 126 (S): N 114.103 114.103 114.200 -0.097 RESID 126 (S): HA 4.385 4.385 4.593 -0.208 RESID 126 (S): C 174.460 174.460 175.690 -1.230 RESID 126 (S): CA 59.611 59.611 57.679 1.932 RESID 126 (S): CB 63.479 63.479 64.836 -1.357 RESID 126 (S): H 7.702 7.702 7.595 0.107 RESID 127 (G): N 108.584 108.584 108.461 0.123 RESID 127 (G): C 174.103 174.103 173.623 0.480 RESID 127 (G): CA 45.437 45.437 44.984 0.452 RESID 127 (G): H 7.933 7.933 8.925 -0.992 RESID 128 (S): N 115.990 115.990 118.151 -2.161 RESID 128 (S): HA 4.590 4.590 4.561 0.029 RESID 128 (S): C 174.412 174.412 174.027 0.385 RESID 128 (S): CA 57.986 57.986 59.363 -1.377 RESID 128 (S): CB 63.336 63.336 64.925 -1.589 RESID 128 (S): H 8.091 8.091 7.942 0.149 RESID 129 (L): N 125.492 125.492 123.134 2.358 RESID 129 (L): HA 4.441 4.441 4.554 -0.113 RESID 129 (L): C 177.084 177.084 175.989 1.095 RESID 129 (L): CA 54.876 54.876 54.038 0.838 RESID 129 (L): CB 42.309 42.309 43.980 -1.671 RESID 129 (L): H 8.262 8.262 7.762 0.500 RESID 130 (E): N 121.006 121.006 123.110 -2.104 RESID 130 (E): HA 3.975 3.975 4.366 -0.391 RESID 130 (E): C 176.435 176.435 176.361 0.074 RESID 130 (E): CA 56.812 56.812 56.467 0.345 RESID 130 (E): CB 30.279 30.279 29.346 0.933 RESID 130 (E): H 8.398 8.398 8.716 -0.318 RESID 131 (H): HA 4.591 4.591 4.318 0.273 RESID 131 (H): C 174.179 174.179 175.287 -1.108 RESID 131 (H): CA 56.149 56.149 56.773 -0.624 RESID 131 (H): CB 30.831 30.831 30.094 0.737 RESID 132 (H): N 125.794 125.794 119.369 6.425 RESID 132 (H): HA 4.416 4.416 3.736 0.680 RESID 132 (H): C 179.523 179.523 173.797 5.726 RESID 132 (H): CA 57.516 57.516 55.710 1.806 RESID 132 (H): CB 31.008 31.008 28.659 2.349 RESID 132 (H): H 7.935 7.935 7.529 0.406 N HA C CA CB H RESID 3 (V): -0.087 0.493 -0.921 -1.186 -0.103 -0.510 RESID 4 (V): 0.118 -0.263 -1.750 -0.392 0.505 0.033 RESID 5 (I): -1.799 0.197 -0.748 -0.318 0.404 -0.161 RESID 6 (L): -0.619 0.400 -1.161 -0.623 2.317 0.594 RESID 7 (V): -3.400 0.186 -0.864 -1.004 0.537 -0.254 RESID 8 (L): -0.808 0.096 -0.764 -0.089 0.891 0.361 RESID 9 (T): -1.929 0.121 -1.737 0.502 -0.130 -0.626 RESID 10 (G): -2.252 ----- -0.254 -0.379 ----- -0.499 RESID 11 (D): 2.426 0.139 0.835 0.164 -0.062 0.427 RESID 12 (E): ----- 0.056 0.779 -0.527 -0.605 ----- RESID 13 (R): 2.590 0.038 1.096 0.858 -0.144 0.755 RESID 14 (I): 0.714 -0.415 -0.022 0.353 -0.231 -0.011 RESID 15 (A): -0.430 -0.167 -0.038 0.831 -0.056 0.117 RESID 16 (E): -0.877 0.397 0.086 -0.871 -0.439 -0.061 RESID 17 (E): 0.366 0.009 1.072 0.416 -0.051 0.177 RESID 18 (L): -1.191 0.016 -0.699 0.546 -0.672 0.754 RESID 19 (R): 1.896 -0.280 0.337 0.969 -0.546 0.910 RESID 20 (K): -0.078 -0.024 0.263 -0.253 0.453 0.165 RESID 21 (E): 0.726 -0.069 0.001 -0.131 -0.256 0.290 RESID 22 (V): 0.151 -0.251 -2.098 0.517 0.549 0.046 RESID 23 (Q): -0.658 -0.181 -0.097 0.853 0.259 -0.283 RESID 24 (K): -0.043 -0.202 -1.115 0.664 0.120 -0.143 RESID 25 (H): 1.279 -0.194 0.666 0.948 0.747 -0.166 RESID 26 (D): -2.382 -0.168 -0.277 -1.335 -0.859 0.012 RESID 27 (P): ----- -0.305 0.459 0.718 0.549 ----- RESID 28 (N): -1.568 -0.115 0.084 0.338 -0.449 0.527 RESID 29 (V): 0.367 0.065 -1.015 -0.280 0.147 -0.155 RESID 30 (K): 2.516 0.110 -0.804 -0.799 -0.625 0.566 RESID 31 (T): 0.626 0.362 1.433 -1.727 0.333 -0.104 RESID 32 (V): -1.316 0.147 -0.326 -0.223 -1.558 0.607 RESID 33 (P): ----- 0.213 -0.115 -0.221 0.743 ----- RESID 34 (T): 2.429 -0.199 0.653 -0.941 -0.756 0.475 RESID 35 (K): ----- -0.014 0.078 0.864 0.474 ----- RESID 36 (D): 0.302 0.169 0.384 -0.348 0.106 0.084 RESID 37 (K): ----- 0.133 0.116 -0.679 0.306 ----- RESID 38 (E): 1.381 0.170 -0.871 -0.558 0.027 0.162 RESID 39 (K): -0.726 0.366 -1.617 -2.174 0.224 0.703 RESID 40 (V): -2.324 -0.167 -0.470 0.423 0.371 -0.719 RESID 41 (K): -0.103 -0.086 0.129 1.049 -0.215 -0.015 RESID 42 (E): 1.794 0.050 0.447 -0.167 0.592 0.454 RESID 43 (E): -0.464 0.126 0.645 0.066 -0.660 0.330 RESID 44 (I): 1.815 -0.021 -0.896 0.340 -0.398 0.204 RESID 45 (E): -0.618 0.017 -0.075 -0.043 -0.508 0.253 RESID 46 (K): -0.365 -0.080 -0.210 0.902 0.350 -0.136 RESID 47 (A): -0.029 0.064 1.073 0.322 -0.825 0.180 RESID 48 (R): 0.466 0.104 1.460 0.041 -0.649 0.553 RESID 49 (K): 0.808 -0.068 -0.306 0.402 0.427 0.281 RESID 50 (Q): 0.243 -0.000 0.051 0.192 0.131 0.399 RESID 51 (G): 2.059 ----- 0.637 1.774 ----- -0.075 RESID 52 (R): -2.675 0.043 -1.859 -0.339 1.304 0.302 RESID 53 (P): ----- 0.315 -1.403 -0.528 -0.633 ----- RESID 54 (I): -2.174 0.240 -1.607 -0.912 0.458 -0.719 RESID 55 (V): -3.795 0.518 -0.978 -1.053 1.457 -0.425 RESID 56 (V): -0.484 0.060 -0.843 -1.303 1.526 0.761 RESID 57 (F): -0.352 -0.313 -0.307 1.818 -1.505 -0.018 RESID 58 (V): 0.999 -0.237 0.454 0.129 -1.010 0.037 RESID 59 (R): -0.376 -0.286 0.030 1.373 0.838 0.011 RESID 60 (G): -6.160 ----- -0.701 0.035 ----- -0.196 RESID 61 (G): -2.441 ----- -0.925 -0.243 ----- -0.252 RESID 62 (D): 1.795 0.384 -0.436 -3.105 -0.820 0.358 RESID 63 (D): 0.171 -0.004 0.659 -0.265 0.296 0.069 RESID 64 (E): 0.960 -0.040 -0.235 0.554 -0.586 0.760 RESID 65 (R): 1.767 -0.058 0.227 0.465 0.080 0.215 RESID 66 (A): -3.516 -0.272 -0.414 0.390 0.157 -0.450 RESID 67 (K): 0.907 -0.007 0.281 -0.054 0.392 0.095 RESID 68 (D): -0.672 -0.121 0.626 0.188 0.576 0.602 RESID 69 (I): -1.408 -0.066 -1.067 -0.013 0.262 0.366 RESID 70 (A): -0.942 0.015 -0.248 0.444 0.496 0.206 RESID 71 (E): -3.690 -0.076 0.307 0.467 -0.378 0.440 RESID 72 (Y): 0.892 0.041 -0.297 0.140 -0.111 -0.024 RESID 73 (A): -0.958 -0.059 -0.157 -0.203 0.578 0.389 RESID 74 (Q): -1.151 0.211 2.704 1.062 0.211 0.374 RESID 75 (K): 3.284 -0.004 0.064 0.845 -0.346 0.582 RESID 76 (E): 1.973 -0.063 -0.505 -0.401 0.145 -0.048 RESID 77 (G): -0.308 ----- -0.018 0.058 ----- 0.405 RESID 78 (L): 2.012 -0.062 -0.830 0.802 -1.180 0.445 RESID 79 (R): -0.141 0.111 -0.477 -0.550 1.346 -0.213 RESID 80 (V): -2.747 0.043 0.391 -0.063 1.284 -0.336 RESID 81 (I): 0.365 0.036 -1.246 1.232 2.542 0.035 RESID 82 (V): -2.328 0.321 -0.986 -1.057 1.454 0.647 RESID 83 (I): -1.826 0.016 -1.643 -0.143 0.775 0.633 RESID 84 (I): -2.005 -0.250 -1.028 0.355 0.620 0.161 RESID 85 (V): -1.188 -0.038 1.681 -0.318 0.448 -0.468 RESID 86 (S): 1.687 -0.311 -1.236 0.631 -1.331 0.698 RESID 87 (Q): -0.350 0.246 -0.195 -0.440 -0.063 -0.210 RESID 88 (D): -1.694 -0.022 -0.491 -1.639 0.212 0.806 RESID 89 (E): 1.374 0.057 0.798 -0.160 -0.027 -0.055 RESID 90 (E): 1.745 0.193 -0.350 -0.491 0.357 -0.545 RESID 91 (A): 1.349 -0.082 2.148 0.000 -0.410 0.363 RESID 92 (L): -0.431 0.124 -1.355 -0.050 0.525 0.479 RESID 93 (R): 0.840 -0.055 -0.063 -0.600 0.158 -0.438 RESID 94 (K): -0.383 -0.055 0.212 -0.548 0.543 0.184 RESID 95 (G): -0.057 ----- -0.696 0.502 ----- 0.401 RESID 96 (Y): -1.826 -0.081 -1.008 0.265 0.071 -0.058 RESID 97 (E): 0.539 0.163 0.107 0.365 0.188 0.154 RESID 98 (D): -3.081 0.008 -0.388 -0.170 1.021 0.374 RESID 99 (K): -1.832 -0.068 -0.821 -0.633 -0.078 0.021 RESID 100 (K): 0.087 -0.176 2.011 -0.809 -0.742 0.688 RESID 101 (K): 1.921 0.066 -0.861 0.219 -0.123 0.026 RESID 102 (K): 0.554 0.022 0.248 -0.551 -0.421 -0.124 RESID 103 (G): -0.108 ----- 0.092 0.391 ----- 0.530 RESID 104 (Y): 0.838 0.194 0.030 -0.545 -1.757 -0.630 RESID 105 (D): -2.251 0.126 -0.369 -0.582 0.976 -0.335 RESID 106 (V): -0.961 0.496 -1.891 -0.624 1.953 -0.145 RESID 107 (Y): -2.021 0.225 -0.467 -1.151 1.168 0.346 RESID 108 (T): -4.015 0.481 0.655 -0.588 0.513 0.428 RESID 109 (S): -4.794 0.008 -1.338 1.254 1.611 0.434 RESID 110 (R): 2.337 0.106 -0.567 0.060 -0.432 0.619 RESID 111 (N): -3.579 -0.092 -0.044 -1.663 1.517 -0.461 RESID 112 (E): 0.333 -0.134 -0.930 0.264 1.272 0.813 RESID 113 (D): 2.137 -0.005 -0.360 0.703 0.445 -0.112 RESID 114 (E): -0.918 -0.009 0.522 0.516 1.721 0.834 RESID 115 (A): -1.331 0.107 -0.253 -0.247 1.542 0.204 RESID 116 (K): -1.215 -0.369 -0.081 1.425 0.268 0.184 RESID 117 (K): 0.809 -0.122 0.392 0.434 0.439 -0.156 RESID 118 (K): -1.110 0.033 -0.714 0.042 -0.443 0.042 RESID 119 (L): -0.795 -0.233 -0.597 0.369 0.484 0.792 RESID 120 (K): -0.802 -0.109 -0.285 0.196 -0.351 -0.037 RESID 121 (E): -0.695 -0.224 -0.134 0.497 -0.084 -0.205 RESID 122 (A): -0.769 -0.265 0.515 0.017 -0.133 0.569 RESID 123 (L): 0.003 -0.373 0.184 0.605 -1.081 0.400 RESID 124 (E): 1.936 -0.221 0.882 0.778 -0.075 0.045 RESID 125 (K): 0.610 0.025 1.539 0.056 -0.772 0.345 RESID 126 (S): -0.097 -0.208 -1.230 1.932 -1.357 0.107 RESID 127 (G): 0.123 ----- 0.480 0.452 ----- -0.992 RESID 128 (S): -2.161 0.029 0.385 -1.377 -1.589 0.149 RESID 129 (L): 2.358 -0.113 1.095 0.838 -1.671 0.500 RESID 130 (E): -2.104 -0.391 0.074 0.345 0.933 -0.318 RESID 131 (H): ----- 0.273 -1.108 -0.624 0.737 ----- RESID 132 (H): 6.425 0.680 5.726 1.806 2.349 0.406 DATA CS_STAT_INFO N RMS: 1.837 ppm Count: 124 Average Difference: 0.287 +/- 1.822 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 140 Average Difference: -0.039 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 131 Average Difference: 0.127 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 0.799 ppm Count: 131 Average Difference: -0.014 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 0.854 ppm Count: 122 Average Difference: -0.160 +/- 0.842 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 124 Average Difference: -0.152 +/- 0.393 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 110.334 -0.992 RESID 2 (G): C 172.736 172.736 171.510 1.226 RESID 2 (G): CA 45.656 45.656 45.145 0.511 RESID 2 (G): H 8.632 8.632 8.199 0.433 RESID 3 (V): N 123.457 123.457 119.687 3.770 RESID 3 (V): HA 4.981 4.981 4.650 0.331 RESID 3 (V): C 173.780 173.780 174.332 -0.552 RESID 3 (V): CA 60.350 60.350 60.626 -0.276 RESID 3 (V): CB 36.113 36.113 35.752 0.361 RESID 3 (V): H 7.516 7.516 7.836 -0.320 RESID 4 (V): N 125.375 125.375 127.556 -2.181 RESID 4 (V): HA 4.531 4.531 4.586 -0.055 RESID 4 (V): C 173.185 173.185 175.100 -1.915 RESID 4 (V): CA 60.501 60.501 61.371 -0.870 RESID 4 (V): CB 33.795 33.795 32.912 0.883 RESID 4 (V): H 8.810 8.810 8.841 -0.031 RESID 5 (I): N 127.180 127.180 128.900 -1.720 RESID 5 (I): HA 4.869 4.869 4.699 0.170 RESID 5 (I): C 174.303 174.303 175.040 -0.737 RESID 5 (I): CA 59.410 59.410 59.903 -0.493 RESID 5 (I): CB 38.643 38.643 38.164 0.479 RESID 5 (I): H 8.800 8.800 8.974 -0.174 RESID 6 (L): N 129.025 129.025 129.545 -0.520 RESID 6 (L): HA 5.013 5.013 4.643 0.370 RESID 6 (L): C 174.847 174.847 176.032 -1.185 RESID 6 (L): CA 53.468 53.468 54.054 -0.586 RESID 6 (L): CB 44.293 44.293 42.063 2.230 RESID 6 (L): H 9.424 9.424 8.817 0.607 RESID 7 (V): N 123.364 123.364 126.799 -3.435 RESID 7 (V): HA 4.657 4.657 4.500 0.157 RESID 7 (V): C 174.210 174.210 175.318 -1.108 RESID 7 (V): CA 60.827 60.827 61.750 -0.923 RESID 7 (V): CB 32.253 32.253 32.032 0.221 RESID 7 (V): H 8.653 8.653 8.946 -0.293 RESID 8 (L): N 130.560 130.560 132.022 -1.462 RESID 8 (L): HA 5.296 5.296 4.955 0.341 RESID 8 (L): C 175.744 175.744 176.695 -0.951 RESID 8 (L): CA 53.886 53.886 54.312 -0.426 RESID 8 (L): CB 42.496 42.496 41.250 1.246 RESID 8 (L): H 9.069 9.069 8.601 0.468 RESID 9 (T): N 112.810 112.810 114.992 -2.182 RESID 9 (T): HA 4.959 4.959 5.085 -0.126 RESID 9 (T): C 174.213 174.213 176.082 -1.869 RESID 9 (T): CA 59.948 59.948 59.658 0.290 RESID 9 (T): CB 70.756 70.756 71.242 -0.486 RESID 9 (T): H 8.028 8.028 8.656 -0.628 RESID 10 (G): N 107.740 107.740 110.521 -2.781 RESID 10 (G): C 173.064 173.064 173.866 -0.802 RESID 10 (G): CA 45.430 45.430 45.967 -0.537 RESID 10 (G): H 7.827 7.827 8.405 -0.578 RESID 11 (D): N 119.119 119.119 119.289 -0.170 RESID 11 (D): HA 4.853 4.853 4.882 -0.029 RESID 11 (D): C 176.118 176.118 175.971 0.147 RESID 11 (D): CA 52.972 52.972 53.596 -0.624 RESID 11 (D): CB 43.241 43.241 43.393 -0.152 RESID 11 (D): H 7.642 7.642 7.911 -0.269 RESID 12 (E): HA 4.100 4.100 3.907 0.193 RESID 12 (E): C 178.508 178.508 178.295 0.213 RESID 12 (E): CA 58.464 58.464 59.486 -1.022 RESID 12 (E): CB 29.333 29.333 29.823 -0.490 RESID 13 (R): N 121.589 121.589 119.766 1.823 RESID 13 (R): HA 4.137 4.137 4.029 0.108 RESID 13 (R): C 179.625 179.625 178.105 1.520 RESID 13 (R): CA 59.418 59.418 58.920 0.498 RESID 13 (R): CB 29.355 29.355 29.133 0.222 RESID 13 (R): H 8.593 8.593 8.425 0.168 RESID 14 (I): N 119.911 119.911 119.250 0.661 RESID 14 (I): HA 3.650 3.650 3.646 0.004 RESID 14 (I): C 177.727 177.727 177.377 0.350 RESID 14 (I): CA 65.158 65.158 64.755 0.403 RESID 14 (I): CB 37.339 37.339 37.619 -0.280 RESID 14 (I): H 7.823 7.823 7.359 0.464 RESID 15 (A): N 121.015 121.015 121.259 -0.244 RESID 15 (A): HA 3.719 3.719 3.651 0.068 RESID 15 (A): C 178.994 178.994 179.177 -0.183 RESID 15 (A): CA 55.890 55.890 54.971 0.919 RESID 15 (A): CB 17.851 17.851 17.698 0.153 RESID 15 (A): H 7.610 7.610 7.515 0.095 RESID 16 (E): N 117.655 117.655 118.361 -0.706 RESID 16 (E): HA 4.134 4.134 3.837 0.297 RESID 16 (E): C 178.517 178.517 178.828 -0.311 RESID 16 (E): CA 58.279 58.279 59.063 -0.784 RESID 16 (E): CB 29.222 29.222 29.446 -0.224 RESID 16 (E): H 7.808 7.808 7.940 -0.132 RESID 17 (E): N 119.648 119.648 118.903 0.745 RESID 17 (E): HA 4.054 4.054 4.087 -0.033 RESID 17 (E): C 180.213 180.213 179.519 0.694 RESID 17 (E): CA 59.234 59.234 58.679 0.555 RESID 17 (E): CB 29.152 29.152 29.379 -0.227 RESID 17 (E): H 8.002 8.002 7.796 0.206 RESID 18 (L): N 119.118 119.118 119.684 -0.566 RESID 18 (L): HA 4.100 4.100 4.197 -0.097 RESID 18 (L): C 178.233 178.233 179.065 -0.832 RESID 18 (L): CA 57.806 57.806 57.364 0.442 RESID 18 (L): CB 40.871 40.871 41.841 -0.970 RESID 18 (L): H 8.554 8.554 8.315 0.239 RESID 19 (R): N 122.158 122.158 120.038 2.120 RESID 19 (R): HA 3.815 3.815 4.258 -0.443 RESID 19 (R): C 178.686 178.686 178.327 0.359 RESID 19 (R): CA 60.916 60.916 59.272 1.644 RESID 19 (R): CB 29.339 29.339 29.787 -0.448 RESID 19 (R): H 8.274 8.274 7.715 0.559 RESID 20 (K): N 118.130 118.130 116.951 1.179 RESID 20 (K): HA 3.935 3.935 4.090 -0.155 RESID 20 (K): C 179.078 179.078 178.617 0.461 RESID 20 (K): CA 59.753 59.753 59.531 0.222 RESID 20 (K): CB 32.440 32.440 31.800 0.640 RESID 20 (K): H 7.977 7.977 7.995 -0.018 RESID 21 (E): N 120.451 120.451 120.152 0.299 RESID 21 (E): HA 4.055 4.055 4.194 -0.139 RESID 21 (E): C 178.995 178.995 178.822 0.173 RESID 21 (E): CA 59.103 59.103 58.526 0.577 RESID 21 (E): CB 29.163 29.163 29.135 0.028 RESID 21 (E): H 7.813 7.813 7.510 0.303 RESID 22 (V): N 119.654 119.654 120.255 -0.601 RESID 22 (V): HA 3.440 3.440 3.602 -0.162 RESID 22 (V): C 176.428 176.428 177.991 -1.563 RESID 22 (V): CA 67.121 67.121 67.407 -0.286 RESID 22 (V): CB 31.452 31.452 31.607 -0.155 RESID 22 (V): H 8.146 8.146 7.988 0.158 RESID 23 (Q): N 116.884 116.884 117.217 -0.333 RESID 23 (Q): HA 3.952 3.952 4.068 -0.116 RESID 23 (Q): C 177.429 177.429 176.631 0.798 RESID 23 (Q): CA 58.767 58.767 58.285 0.482 RESID 23 (Q): CB 28.551 28.551 28.658 -0.107 RESID 23 (Q): H 7.588 7.588 7.569 0.019 RESID 24 (K): N 116.529 116.529 116.604 -0.075 RESID 24 (K): HA 3.996 3.996 4.156 -0.160 RESID 24 (K): C 177.508 177.508 178.325 -0.817 RESID 24 (K): CA 58.414 58.414 57.774 0.640 RESID 24 (K): CB 32.917 32.917 32.323 0.594 RESID 24 (K): H 7.544 7.544 7.461 0.083 RESID 25 (H): N 119.657 119.657 118.932 0.725 RESID 25 (H): HA 4.253 4.253 4.311 -0.058 RESID 25 (H): C 175.915 175.915 174.661 1.254 RESID 25 (H): CA 59.442 59.442 59.369 0.073 RESID 25 (H): CB 31.870 31.870 31.288 0.583 RESID 25 (H): H 7.809 7.809 7.871 -0.062 RESID 26 (D): N 113.221 113.221 114.299 -1.078 RESID 26 (D): HA 4.735 4.735 5.019 -0.284 RESID 26 (D): C 173.856 173.856 174.526 -0.670 RESID 26 (D): CA 51.670 51.670 51.794 -0.124 RESID 26 (D): CB 42.366 42.366 43.488 -1.122 RESID 26 (D): H 8.358 8.358 8.318 0.040 RESID 27 (P): HA 4.566 4.566 4.497 0.069 RESID 27 (P): C 176.845 176.845 176.887 -0.042 RESID 27 (P): CA 63.877 63.877 64.153 -0.276 RESID 27 (P): CB 32.285 32.285 32.405 -0.120 RESID 28 (N): N 115.529 115.529 116.589 -1.060 RESID 28 (N): HA 4.672 4.672 4.726 -0.054 RESID 28 (N): C 175.632 175.632 175.430 0.202 RESID 28 (N): CA 53.815 53.815 53.618 0.197 RESID 28 (N): CB 39.094 39.094 39.253 -0.159 RESID 28 (N): H 8.570 8.570 8.055 0.515 RESID 29 (V): N 121.867 121.867 121.595 0.272 RESID 29 (V): HA 3.884 3.884 3.819 0.065 RESID 29 (V): C 175.085 175.085 175.706 -0.621 RESID 29 (V): CA 63.175 63.175 63.445 -0.270 RESID 29 (V): CB 31.998 31.998 31.304 0.694 RESID 29 (V): H 7.465 7.465 7.510 -0.045 RESID 30 (K): N 130.242 130.242 128.889 1.353 RESID 30 (K): HA 4.434 4.434 4.421 0.013 RESID 30 (K): C 175.093 175.093 175.941 -0.848 RESID 30 (K): CA 55.373 55.373 55.097 0.276 RESID 30 (K): CB 32.427 32.427 32.879 -0.452 RESID 30 (K): H 9.036 9.036 8.494 0.542 RESID 31 (T): N 113.173 113.173 114.826 -1.653 RESID 31 (T): HA 5.688 5.688 5.310 0.378 RESID 31 (T): C 174.708 174.708 174.521 0.187 RESID 31 (T): CA 58.537 58.537 60.095 -1.558 RESID 31 (T): CB 71.419 71.419 70.247 1.172 RESID 31 (T): H 8.185 8.185 8.387 -0.202 RESID 32 (V): N 122.168 122.168 125.357 -3.189 RESID 32 (V): HA 4.895 4.895 4.635 0.260 RESID 32 (V): C 173.388 173.388 174.058 -0.670 RESID 32 (V): CA 58.733 58.733 58.888 -0.155 RESID 32 (V): CB 33.904 33.904 34.098 -0.194 RESID 32 (V): H 8.968 8.968 8.720 0.248 RESID 33 (P): HA 4.974 4.974 4.880 0.094 RESID 33 (P): C 177.848 177.848 177.900 -0.052 RESID 33 (P): CA 62.342 62.342 62.656 -0.314 RESID 33 (P): CB 33.021 33.021 32.354 0.667 RESID 34 (T): N 114.266 114.266 110.790 3.476 RESID 34 (T): HA 4.118 4.118 4.147 -0.029 RESID 34 (T): C 176.879 176.879 176.857 0.022 RESID 34 (T): CA 64.607 64.607 65.351 -0.744 RESID 34 (T): CB 68.311 68.311 68.848 -0.537 RESID 34 (T): H 9.033 9.033 8.760 0.273 RESID 35 (K): HA 4.245 4.245 4.180 0.065 RESID 35 (K): C 176.639 176.639 177.192 -0.553 RESID 35 (K): CA 58.134 58.134 58.328 -0.194 RESID 35 (K): CB 32.303 32.303 32.142 0.162 RESID 36 (D): N 120.993 120.993 118.553 2.440 RESID 36 (D): HA 5.015 5.015 4.805 0.210 RESID 36 (D): C 176.202 176.202 175.990 0.212 RESID 36 (D): CA 53.436 53.436 53.671 -0.235 RESID 36 (D): CB 41.110 41.110 40.288 0.822 RESID 36 (D): H 7.726 7.726 7.579 0.147 RESID 37 (K): HA 3.988 3.988 3.899 0.089 RESID 37 (K): C 177.948 177.948 177.770 0.178 RESID 37 (K): CA 59.308 59.308 59.691 -0.383 RESID 37 (K): CB 32.848 32.848 32.527 0.321 RESID 38 (E): N 119.141 119.141 117.638 1.503 RESID 38 (E): HA 4.250 4.250 4.027 0.223 RESID 38 (E): C 178.054 178.054 178.407 -0.353 RESID 38 (E): CA 58.502 58.502 59.109 -0.607 RESID 38 (E): CB 29.207 29.207 29.256 -0.049 RESID 38 (E): H 8.883 8.883 8.714 0.169 RESID 39 (K): N 118.440 118.440 118.310 0.130 RESID 39 (K): HA 4.507 4.507 4.148 0.359 RESID 39 (K): C 177.126 177.126 178.553 -1.427 RESID 39 (K): CA 56.307 56.307 58.071 -1.764 RESID 39 (K): CB 32.424 32.424 31.544 0.880 RESID 39 (K): H 8.064 8.064 7.298 0.766 RESID 40 (V): N 118.130 118.130 120.858 -2.728 RESID 40 (V): HA 3.395 3.395 3.518 -0.123 RESID 40 (V): C 176.934 176.934 177.490 -0.556 RESID 40 (V): CA 67.621 67.621 67.402 0.219 RESID 40 (V): CB 31.655 31.655 31.399 0.256 RESID 40 (V): H 7.308 7.308 7.760 -0.452 RESID 41 (K): N 118.555 118.555 118.734 -0.179 RESID 41 (K): HA 3.643 3.643 3.704 -0.061 RESID 41 (K): C 178.363 178.363 178.494 -0.131 RESID 41 (K): CA 61.287 61.287 59.707 1.580 RESID 41 (K): CB 31.454 31.454 31.818 -0.364 RESID 41 (K): H 8.150 8.150 8.162 -0.012 RESID 42 (E): N 119.454 119.454 118.471 0.983 RESID 42 (E): HA 4.098 4.098 4.031 0.067 RESID 42 (E): C 179.552 179.552 179.215 0.337 RESID 42 (E): CA 59.256 59.256 59.274 -0.018 RESID 42 (E): CB 29.594 29.594 29.114 0.480 RESID 42 (E): H 8.067 8.067 7.931 0.136 RESID 43 (E): N 118.427 118.427 118.808 -0.381 RESID 43 (E): HA 4.295 4.295 4.177 0.118 RESID 43 (E): C 180.076 180.076 179.429 0.647 RESID 43 (E): CA 58.455 58.455 58.347 0.108 RESID 43 (E): CB 28.645 28.645 29.302 -0.657 RESID 43 (E): H 8.189 8.189 7.931 0.258 RESID 44 (I): N 122.905 122.905 121.504 1.401 RESID 44 (I): HA 3.635 3.635 3.700 -0.065 RESID 44 (I): C 176.828 176.828 177.703 -0.875 RESID 44 (I): CA 66.397 66.397 65.916 0.481 RESID 44 (I): CB 37.539 37.539 38.083 -0.544 RESID 44 (I): H 8.734 8.734 8.426 0.308 RESID 45 (E): N 120.098 120.098 120.378 -0.280 RESID 45 (E): HA 4.139 4.139 4.019 0.120 RESID 45 (E): C 178.930 178.930 178.726 0.204 RESID 45 (E): CA 59.489 59.489 59.320 0.169 RESID 45 (E): CB 29.148 29.148 29.715 -0.567 RESID 45 (E): H 8.099 8.099 8.008 0.091 RESID 46 (K): N 118.360 118.360 119.647 -1.287 RESID 46 (K): HA 4.009 4.009 4.096 -0.087 RESID 46 (K): C 178.775 178.775 178.575 0.200 RESID 46 (K): CA 59.902 59.902 59.357 0.545 RESID 46 (K): CB 32.702 32.702 32.476 0.226 RESID 46 (K): H 7.854 7.854 7.960 -0.106 RESID 47 (A): N 122.551 122.551 121.969 0.582 RESID 47 (A): HA 4.128 4.128 4.019 0.109 RESID 47 (A): C 180.095 180.095 179.308 0.787 RESID 47 (A): CA 55.403 55.403 55.129 0.274 RESID 47 (A): CB 17.705 17.705 18.329 -0.625 RESID 47 (A): H 8.135 8.135 7.942 0.193 RESID 48 (R): N 118.945 118.945 119.133 -0.188 RESID 48 (R): HA 4.057 4.057 4.177 -0.120 RESID 48 (R): C 179.960 179.960 178.439 1.521 RESID 48 (R): CA 59.287 59.287 59.102 0.185 RESID 48 (R): CB 29.452 29.452 30.233 -0.781 RESID 48 (R): H 8.655 8.655 8.288 0.367 RESID 49 (K): N 119.557 119.557 118.429 1.128 RESID 49 (K): HA 4.057 4.057 4.116 -0.059 RESID 49 (K): C 178.288 178.288 178.805 -0.517 RESID 49 (K): CA 58.970 58.970 58.518 0.452 RESID 49 (K): CB 32.653 32.653 32.163 0.490 RESID 49 (K): H 8.058 8.058 7.514 0.544 RESID 50 (Q): N 115.215 115.215 115.237 -0.022 RESID 50 (Q): HA 4.377 4.377 4.356 0.021 RESID 50 (Q): C 176.439 176.439 176.792 -0.353 RESID 50 (Q): CA 55.973 55.973 55.439 0.534 RESID 50 (Q): CB 29.808 29.808 29.352 0.456 RESID 50 (Q): H 7.938 7.938 7.870 0.068 RESID 51 (G): N 109.413 109.413 108.598 0.815 RESID 51 (G): C 174.570 174.570 174.002 0.568 RESID 51 (G): CA 46.595 46.595 45.604 0.991 RESID 51 (G): H 8.070 8.070 7.815 0.255 RESID 52 (R): N 119.414 119.414 119.742 -0.328 RESID 52 (R): HA 4.902 4.902 4.904 -0.002 RESID 52 (R): C 173.093 173.093 174.160 -1.067 RESID 52 (R): CA 52.977 52.977 52.554 0.423 RESID 52 (R): CB 32.410 32.410 32.170 0.240 RESID 52 (R): H 7.950 7.950 8.178 -0.228 RESID 53 (P): HA 5.074 5.074 5.225 -0.151 RESID 53 (P): C 174.179 174.179 175.779 -1.600 RESID 53 (P): CA 61.977 61.977 62.279 -0.301 RESID 53 (P): CB 32.534 32.534 33.150 -0.616 RESID 54 (I): N 115.161 115.161 120.121 -4.960 RESID 54 (I): HA 4.958 4.958 4.704 0.254 RESID 54 (I): C 172.097 172.097 173.564 -1.467 RESID 54 (I): CA 58.773 58.773 59.438 -0.665 RESID 54 (I): CB 41.735 41.735 41.620 0.116 RESID 54 (I): H 7.718 7.718 8.462 -0.744 RESID 55 (V): N 126.019 126.019 129.837 -3.818 RESID 55 (V): HA 4.880 4.880 4.312 0.568 RESID 55 (V): C 173.844 173.844 174.553 -0.709 RESID 55 (V): CA 60.293 60.293 61.318 -1.025 RESID 55 (V): CB 33.268 33.268 31.386 1.882 RESID 55 (V): H 8.352 8.352 8.524 -0.172 RESID 56 (V): N 127.584 127.584 127.262 0.322 RESID 56 (V): HA 4.441 4.441 4.366 0.075 RESID 56 (V): C 173.968 173.968 174.899 -0.931 RESID 56 (V): CA 60.543 60.543 61.016 -0.473 RESID 56 (V): CB 34.380 34.380 32.684 1.696 RESID 56 (V): H 9.291 9.291 8.575 0.716 RESID 57 (F): N 125.432 125.432 126.413 -0.981 RESID 57 (F): HA 4.930 4.930 5.014 -0.084 RESID 57 (F): C 174.987 174.987 174.693 0.294 RESID 57 (F): CA 58.208 58.208 56.566 1.642 RESID 57 (F): CB 39.886 39.886 39.706 0.180 RESID 57 (F): H 8.585 8.585 8.796 -0.211 RESID 58 (V): N 123.763 123.763 121.558 2.205 RESID 58 (V): HA 4.202 4.202 4.402 -0.200 RESID 58 (V): C 174.791 174.791 175.259 -0.468 RESID 58 (V): CA 60.881 60.881 59.805 1.076 RESID 58 (V): CB 34.712 34.712 34.822 -0.110 RESID 58 (V): H 9.008 9.008 8.748 0.260 RESID 59 (R): N 127.924 127.924 123.567 4.357 RESID 59 (R): HA 4.582 4.582 4.905 -0.323 RESID 59 (R): C 177.755 177.755 177.314 0.441 RESID 59 (R): CA 56.538 56.538 55.972 0.565 RESID 59 (R): CB 30.513 30.513 31.452 -0.939 RESID 59 (R): H 8.820 8.820 8.580 0.240 RESID 60 (G): N 110.441 110.441 108.019 2.422 RESID 60 (G): C 174.818 174.818 175.086 -0.268 RESID 60 (G): CA 46.988 46.988 46.337 0.651 RESID 60 (G): H 8.200 8.200 8.269 -0.069 RESID 61 (G): N 109.411 109.411 107.529 1.882 RESID 61 (G): C 174.550 174.550 175.117 -0.567 RESID 61 (G): CA 45.431 45.431 45.016 0.415 RESID 61 (G): H 7.995 7.995 8.469 -0.474 RESID 62 (D): N 122.920 122.920 122.130 0.790 RESID 62 (D): HA 5.021 5.021 4.690 0.331 RESID 62 (D): C 176.247 176.247 175.202 1.045 RESID 62 (D): CA 52.527 52.527 54.326 -1.799 RESID 62 (D): CB 39.815 39.815 39.327 0.488 RESID 62 (D): H 8.090 8.090 7.520 0.570 RESID 63 (D): N 121.058 121.058 121.679 -0.621 RESID 63 (D): HA 4.266 4.266 4.279 -0.013 RESID 63 (D): C 178.418 178.418 177.654 0.764 RESID 63 (D): CA 57.341 57.341 57.904 -0.563 RESID 63 (D): CB 41.572 41.572 41.463 0.109 RESID 63 (D): H 8.023 8.023 7.718 0.305 RESID 64 (E): N 119.564 119.564 119.140 0.424 RESID 64 (E): HA 4.051 4.051 3.970 0.081 RESID 64 (E): C 178.321 178.321 178.925 -0.604 RESID 64 (E): CA 59.382 59.382 59.900 -0.518 RESID 64 (E): CB 29.044 29.044 29.132 -0.088 RESID 64 (E): H 8.760 8.760 8.906 -0.146 RESID 65 (R): N 119.839 119.839 118.726 1.113 RESID 65 (R): HA 4.196 4.196 3.968 0.228 RESID 65 (R): C 178.305 178.305 178.686 -0.381 RESID 65 (R): CA 59.052 59.052 59.220 -0.168 RESID 65 (R): CB 30.637 30.637 29.760 0.877 RESID 65 (R): H 7.643 7.643 8.410 -0.767 RESID 66 (A): N 118.984 118.984 121.818 -2.834 RESID 66 (A): HA 3.866 3.866 4.078 -0.212 RESID 66 (A): C 178.638 178.638 179.276 -0.638 RESID 66 (A): CA 55.466 55.466 55.266 0.200 RESID 66 (A): CB 18.361 18.361 18.316 0.045 RESID 66 (A): H 7.782 7.782 8.048 -0.266 RESID 67 (K): N 117.711 117.711 116.806 0.905 RESID 67 (K): HA 4.019 4.019 4.153 -0.134 RESID 67 (K): C 178.363 178.363 178.868 -0.505 RESID 67 (K): CA 59.573 59.573 59.113 0.460 RESID 67 (K): CB 32.224 32.224 32.331 -0.107 RESID 67 (K): H 8.010 8.010 7.683 0.327 RESID 68 (D): N 119.581 119.581 121.209 -1.628 RESID 68 (D): HA 4.414 4.414 4.588 -0.174 RESID 68 (D): C 179.235 179.235 178.620 0.615 RESID 68 (D): CA 57.494 57.494 57.417 0.077 RESID 68 (D): CB 41.387 41.387 41.064 0.323 RESID 68 (D): H 7.999 7.999 8.389 -0.390 RESID 69 (I): N 119.307 119.307 120.286 -0.979 RESID 69 (I): HA 3.593 3.593 3.824 -0.231 RESID 69 (I): C 176.927 176.927 177.710 -0.783 RESID 69 (I): CA 65.226 65.226 64.602 0.624 RESID 69 (I): CB 37.863 37.863 37.767 0.096 RESID 69 (I): H 8.283 8.283 7.816 0.467 RESID 70 (A): N 121.395 121.395 122.390 -0.995 RESID 70 (A): HA 3.732 3.732 3.751 -0.019 RESID 70 (A): C 178.770 178.770 179.194 -0.424 RESID 70 (A): CA 55.541 55.541 55.075 0.466 RESID 70 (A): CB 18.144 18.144 17.567 0.577 RESID 70 (A): H 8.200 8.200 7.946 0.254 RESID 71 (E): N 116.210 116.210 120.281 -4.071 RESID 71 (E): HA 4.146 4.146 4.222 -0.076 RESID 71 (E): C 179.215 179.215 178.502 0.713 RESID 71 (E): CA 59.433 59.433 58.898 0.535 RESID 71 (E): CB 29.584 29.584 29.413 0.171 RESID 71 (E): H 8.402 8.402 7.826 0.576 RESID 72 (Y): N 121.372 121.372 120.886 0.486 RESID 72 (Y): HA 4.202 4.202 4.083 0.119 RESID 72 (Y): C 176.699 176.699 177.499 -0.800 RESID 72 (Y): CA 61.306 61.306 61.812 -0.506 RESID 72 (Y): CB 38.239 38.239 38.309 -0.070 RESID 72 (Y): H 8.031 8.031 8.187 -0.155 RESID 73 (A): N 119.994 119.994 119.765 0.229 RESID 73 (A): HA 3.611 3.611 3.806 -0.195 RESID 73 (A): C 178.786 178.786 179.436 -0.650 RESID 73 (A): CA 55.171 55.171 55.063 0.108 RESID 73 (A): CB 18.501 18.501 17.990 0.511 RESID 73 (A): H 8.588 8.588 8.148 0.440 RESID 74 (Q): N 116.775 116.775 117.798 -1.023 RESID 74 (Q): HA 4.307 4.307 4.247 0.060 RESID 74 (Q): C 180.672 180.672 178.316 2.356 RESID 74 (Q): CA 59.176 59.176 58.328 0.848 RESID 74 (Q): CB 29.197 29.197 28.922 0.275 RESID 74 (Q): H 8.382 8.382 7.792 0.590 RESID 75 (K): N 122.969 122.969 118.199 4.770 RESID 75 (K): HA 4.056 4.056 4.044 0.012 RESID 75 (K): C 178.547 178.547 178.488 0.059 RESID 75 (K): CA 59.227 59.227 58.222 1.005 RESID 75 (K): CB 31.763 31.763 32.116 -0.353 RESID 75 (K): H 8.248 8.248 7.823 0.425 RESID 76 (E): N 117.058 117.058 115.437 1.621 RESID 76 (E): HA 4.095 4.095 4.130 -0.035 RESID 76 (E): C 176.070 176.070 177.067 -0.997 RESID 76 (E): CA 55.858 55.858 56.256 -0.398 RESID 76 (E): CB 29.798 29.798 29.665 0.133 RESID 76 (E): H 7.522 7.522 7.563 -0.041 RESID 77 (G): N 106.537 106.537 107.691 -1.154 RESID 77 (G): C 174.570 174.570 173.895 0.675 RESID 77 (G): CA 45.479 45.479 45.459 0.020 RESID 77 (G): H 7.797 7.797 7.616 0.181 RESID 78 (L): N 121.257 121.257 118.226 3.031 RESID 78 (L): HA 4.406 4.406 4.640 -0.234 RESID 78 (L): C 176.139 176.139 176.292 -0.153 RESID 78 (L): CA 54.304 54.304 53.157 1.147 RESID 78 (L): CB 42.112 42.112 44.173 -2.062 RESID 78 (L): H 8.008 8.008 7.479 0.529 RESID 79 (R): N 121.135 121.135 122.051 -0.916 RESID 79 (R): HA 4.404 4.404 4.341 0.063 RESID 79 (R): C 174.598 174.598 175.446 -0.848 RESID 79 (R): CA 55.884 55.884 55.273 0.611 RESID 79 (R): CB 31.367 31.367 30.056 1.311 RESID 79 (R): H 8.062 8.062 8.200 -0.138 RESID 80 (V): N 123.517 123.517 126.606 -3.089 RESID 80 (V): HA 4.765 4.765 4.459 0.306 RESID 80 (V): C 175.373 175.373 174.753 0.620 RESID 80 (V): CA 61.637 61.637 61.903 -0.265 RESID 80 (V): CB 34.003 34.003 32.428 1.575 RESID 80 (V): H 8.377 8.377 8.599 -0.222 RESID 81 (I): N 129.083 129.083 129.976 -0.893 RESID 81 (I): HA 4.883 4.883 4.858 0.025 RESID 81 (I): C 173.899 173.899 174.831 -0.932 RESID 81 (I): CA 59.726 59.726 59.307 0.419 RESID 81 (I): CB 41.082 41.082 39.809 1.273 RESID 81 (I): H 8.812 8.812 8.663 0.149 RESID 82 (V): N 126.531 126.531 129.173 -2.642 RESID 82 (V): HA 4.987 4.987 4.623 0.364 RESID 82 (V): C 174.164 174.164 175.073 -0.909 RESID 82 (V): CA 60.324 60.324 61.599 -1.275 RESID 82 (V): CB 34.417 34.417 32.471 1.946 RESID 82 (V): H 9.085 9.085 8.481 0.604 RESID 83 (I): N 127.143 127.143 129.395 -2.252 RESID 83 (I): HA 4.904 4.904 4.866 0.038 RESID 83 (I): C 174.044 174.044 175.769 -1.725 RESID 83 (I): CA 60.016 60.016 60.382 -0.366 RESID 83 (I): CB 39.816 39.816 38.625 1.191 RESID 83 (I): H 9.391 9.391 8.431 0.960 RESID 84 (I): N 126.750 126.750 129.339 -2.589 RESID 84 (I): HA 4.446 4.446 4.549 -0.103 RESID 84 (I): C 174.788 174.788 175.998 -1.210 RESID 84 (I): CA 61.052 61.052 60.962 0.090 RESID 84 (I): CB 40.032 40.032 38.522 1.510 RESID 84 (I): H 8.714 8.714 8.890 -0.176 RESID 85 (V): N 127.160 127.160 130.381 -3.221 RESID 85 (V): HA 4.979 4.979 4.880 0.099 RESID 85 (V): C 176.539 176.539 175.008 1.531 RESID 85 (V): CA 60.062 60.062 60.908 -0.847 RESID 85 (V): CB 31.874 31.874 30.796 1.079 RESID 85 (V): H 8.464 8.464 8.889 -0.425 RESID 86 (S): N 121.723 121.723 121.871 -0.148 RESID 86 (S): HA 4.490 4.490 4.892 -0.402 RESID 86 (S): C 172.447 172.447 174.683 -2.236 RESID 86 (S): CA 58.131 58.131 57.401 0.730 RESID 86 (S): CB 64.121 64.121 66.638 -2.517 RESID 86 (S): H 8.725 8.725 8.688 0.037 RESID 87 (Q): N 121.657 121.657 122.882 -1.225 RESID 87 (Q): HA 4.569 4.569 4.250 0.319 RESID 87 (Q): C 175.732 175.732 175.420 0.312 RESID 87 (Q): CA 56.426 56.426 57.800 -1.374 RESID 87 (Q): CB 29.119 29.119 28.987 0.132 RESID 87 (Q): H 8.516 8.516 8.868 -0.352 RESID 88 (D): N 121.146 121.146 121.531 -0.385 RESID 88 (D): HA 4.700 4.700 4.681 0.019 RESID 88 (D): C 175.752 175.752 176.268 -0.516 RESID 88 (D): CA 53.079 53.079 54.792 -1.713 RESID 88 (D): CB 41.203 41.203 40.319 0.883 RESID 88 (D): H 8.459 8.459 8.410 0.049 RESID 89 (E): N 125.736 125.736 124.386 1.350 RESID 89 (E): HA 3.934 3.934 3.963 -0.029 RESID 89 (E): C 178.820 178.820 177.818 1.002 RESID 89 (E): CA 59.544 59.544 59.340 0.204 RESID 89 (E): CB 29.627 29.627 29.765 -0.138 RESID 89 (E): H 8.840 8.840 8.418 0.422 RESID 90 (E): N 119.813 119.813 120.721 -0.908 RESID 90 (E): HA 4.236 4.236 4.140 0.096 RESID 90 (E): C 178.385 178.385 178.186 0.199 RESID 90 (E): CA 58.807 58.807 59.125 -0.318 RESID 90 (E): CB 29.177 29.177 29.226 -0.049 RESID 90 (E): H 8.300 8.300 8.520 -0.220 RESID 91 (A): N 123.211 123.211 121.616 1.595 RESID 91 (A): HA 4.131 4.131 4.212 -0.081 RESID 91 (A): C 181.895 181.895 179.918 1.977 RESID 91 (A): CA 54.700 54.700 54.607 0.093 RESID 91 (A): CB 17.881 17.881 18.216 -0.335 RESID 91 (A): H 7.670 7.670 8.117 -0.447 RESID 92 (L): N 118.903 118.903 119.683 -0.780 RESID 92 (L): HA 4.005 4.005 3.931 0.074 RESID 92 (L): C 177.951 177.951 178.929 -0.978 RESID 92 (L): CA 57.950 57.950 57.967 -0.017 RESID 92 (L): CB 42.182 42.182 41.526 0.655 RESID 92 (L): H 8.190 8.190 8.014 0.176 RESID 93 (R): N 118.916 118.916 118.664 0.252 RESID 93 (R): HA 4.098 4.098 4.073 0.025 RESID 93 (R): C 178.775 178.775 178.422 0.353 RESID 93 (R): CA 59.342 59.342 59.510 -0.168 RESID 93 (R): CB 30.145 30.145 30.001 0.144 RESID 93 (R): H 7.868 7.868 7.824 0.044 RESID 94 (K): N 118.989 118.989 119.222 -0.233 RESID 94 (K): HA 4.057 4.057 4.040 0.017 RESID 94 (K): C 179.270 179.270 179.003 0.267 RESID 94 (K): CA 59.235 59.235 59.705 -0.470 RESID 94 (K): CB 32.434 32.434 32.218 0.216 RESID 94 (K): H 8.236 8.236 7.597 0.639 RESID 95 (G): N 107.084 107.084 105.726 1.358 RESID 95 (G): C 175.285 175.285 175.864 -0.579 RESID 95 (G): CA 47.045 47.045 46.612 0.433 RESID 95 (G): H 8.296 8.296 7.766 0.530 RESID 96 (Y): N 121.591 121.591 123.786 -2.195 RESID 96 (Y): HA 4.046 4.046 4.110 -0.064 RESID 96 (Y): C 176.428 176.428 177.587 -1.159 RESID 96 (Y): CA 61.444 61.444 61.219 0.224 RESID 96 (Y): CB 38.590 38.590 38.515 0.075 RESID 96 (Y): H 8.372 8.372 7.956 0.416 RESID 97 (E): N 117.883 117.883 117.224 0.659 RESID 97 (E): HA 3.831 3.831 3.732 0.099 RESID 97 (E): C 178.775 178.775 178.547 0.228 RESID 97 (E): CA 59.249 59.249 59.106 0.143 RESID 97 (E): CB 29.542 29.542 29.345 0.197 RESID 97 (E): H 8.205 8.205 8.087 0.118 RESID 98 (D): N 117.644 117.644 120.297 -2.653 RESID 98 (D): HA 4.345 4.345 4.407 -0.062 RESID 98 (D): C 177.978 177.978 177.901 0.077 RESID 98 (D): CA 57.113 57.113 56.851 0.262 RESID 98 (D): CB 41.991 41.991 40.996 0.995 RESID 98 (D): H 8.139 8.139 7.743 0.396 RESID 99 (K): N 116.691 116.691 117.715 -1.024 RESID 99 (K): HA 4.024 4.024 4.303 -0.279 RESID 99 (K): C 178.061 178.061 178.464 -0.403 RESID 99 (K): CA 58.006 58.006 57.982 0.024 RESID 99 (K): CB 32.376 32.376 32.728 -0.353 RESID 99 (K): H 7.886 7.886 7.775 0.111 RESID 100 (K): N 120.645 120.645 120.181 0.464 RESID 100 (K): HA 4.074 4.074 4.200 -0.126 RESID 100 (K): C 180.486 180.486 178.951 1.535 RESID 100 (K): CA 58.183 58.183 58.744 -0.561 RESID 100 (K): CB 31.366 31.366 32.167 -0.801 RESID 100 (K): H 8.395 8.395 7.936 0.459 RESID 101 (K): N 119.297 119.297 118.143 1.154 RESID 101 (K): HA 4.082 4.082 4.054 0.028 RESID 101 (K): C 177.669 177.669 177.659 0.010 RESID 101 (K): CA 58.466 58.466 58.554 -0.088 RESID 101 (K): CB 32.245 32.245 31.985 0.260 RESID 101 (K): H 7.713 7.713 7.784 -0.071 RESID 102 (K): N 116.847 116.847 117.767 -0.920 RESID 102 (K): HA 4.093 4.093 4.127 -0.034 RESID 102 (K): C 176.357 176.357 175.847 0.510 RESID 102 (K): CA 55.789 55.789 55.268 0.521 RESID 102 (K): CB 32.003 32.003 31.917 0.086 RESID 102 (K): H 7.124 7.124 7.144 -0.020 RESID 103 (G): N 105.781 105.781 106.373 -0.592 RESID 103 (G): C 174.378 174.378 174.571 -0.193 RESID 103 (G): CA 45.054 45.054 45.078 -0.024 RESID 103 (G): H 7.771 7.771 7.509 0.262 RESID 104 (Y): N 119.257 119.257 118.283 0.974 RESID 104 (Y): HA 4.938 4.938 4.573 0.365 RESID 104 (Y): C 175.223 175.223 175.676 -0.453 RESID 104 (Y): CA 54.451 54.451 55.412 -0.961 RESID 104 (Y): CB 37.745 37.745 39.087 -1.342 RESID 104 (Y): H 6.914 6.914 7.145 -0.231 RESID 105 (D): N 122.574 122.574 124.448 -1.874 RESID 105 (D): HA 4.781 4.781 4.620 0.161 RESID 105 (D): C 174.818 174.818 175.043 -0.225 RESID 105 (D): CA 54.215 54.215 55.187 -0.972 RESID 105 (D): CB 41.801 41.801 40.897 0.904 RESID 105 (D): H 8.223 8.223 8.413 -0.190 RESID 106 (V): N 121.990 121.990 123.101 -1.111 RESID 106 (V): HA 5.257 5.257 4.576 0.681 RESID 106 (V): C 173.835 173.835 175.320 -1.485 RESID 106 (V): CA 60.042 60.042 61.020 -0.978 RESID 106 (V): CB 34.379 34.379 33.200 1.179 RESID 106 (V): H 7.876 7.876 7.851 0.025 RESID 107 (Y): N 125.444 125.444 126.746 -1.302 RESID 107 (Y): HA 5.007 5.007 4.957 0.050 RESID 107 (Y): C 174.765 174.765 174.893 -0.128 RESID 107 (Y): CA 56.065 56.065 56.465 -0.400 RESID 107 (Y): CB 41.889 41.889 41.574 0.315 RESID 107 (Y): H 9.400 9.400 9.126 0.274 RESID 108 (T): N 111.100 111.100 114.930 -3.830 RESID 108 (T): HA 5.212 5.212 5.236 -0.024 RESID 108 (T): C 174.350 174.350 174.038 0.312 RESID 108 (T): CA 59.514 59.514 60.336 -0.822 RESID 108 (T): CB 70.911 70.911 70.438 0.473 RESID 108 (T): H 8.801 8.801 8.484 0.317 RESID 109 (S): N 114.650 114.650 119.487 -4.837 RESID 109 (S): HA 4.901 4.901 4.893 0.008 RESID 109 (S): C 172.399 172.399 174.808 -2.409 RESID 109 (S): CA 57.974 57.974 56.556 1.418 RESID 109 (S): CB 67.764 67.764 66.639 1.125 RESID 109 (S): H 8.565 8.565 8.727 -0.162 RESID 110 (R): N 119.807 119.807 123.679 -3.872 RESID 110 (R): HA 5.009 5.009 4.316 0.693 RESID 110 (R): C 175.995 175.995 175.744 0.251 RESID 110 (R): CA 56.009 56.009 58.662 -2.653 RESID 110 (R): CB 31.817 31.817 30.498 1.319 RESID 110 (R): H 8.948 8.948 8.975 -0.027 RESID 111 (N): N 110.690 110.690 111.333 -0.643 RESID 111 (N): HA 4.633 4.633 4.796 -0.163 RESID 111 (N): C 174.460 174.460 174.962 -0.502 RESID 111 (N): CA 51.370 51.370 52.044 -0.674 RESID 111 (N): CB 40.117 40.117 39.268 0.849 RESID 111 (N): H 7.426 7.426 7.629 -0.203 RESID 112 (E): N 119.451 119.451 119.677 -0.226 RESID 112 (E): HA 3.808 3.808 4.061 -0.253 RESID 112 (E): C 176.445 176.445 177.414 -0.969 RESID 112 (E): CA 60.193 60.193 59.506 0.687 RESID 112 (E): CB 30.606 30.606 29.336 1.270 RESID 112 (E): H 9.529 9.529 8.893 0.636 RESID 113 (D): N 120.739 120.739 118.520 2.219 RESID 113 (D): HA 4.369 4.369 4.387 -0.018 RESID 113 (D): C 179.043 179.043 178.625 0.418 RESID 113 (D): CA 58.105 58.105 57.660 0.445 RESID 113 (D): CB 40.947 40.947 40.331 0.616 RESID 113 (D): H 8.256 8.256 8.662 -0.406 RESID 114 (E): N 119.817 119.817 119.655 0.162 RESID 114 (E): HA 4.050 4.050 4.031 0.019 RESID 114 (E): C 178.770 178.770 178.825 -0.055 RESID 114 (E): CA 59.240 59.240 58.554 0.686 RESID 114 (E): CB 30.656 30.656 29.234 1.422 RESID 114 (E): H 8.577 8.577 7.739 0.838 RESID 115 (A): N 121.470 121.470 122.216 -0.746 RESID 115 (A): HA 4.055 4.055 4.103 -0.048 RESID 115 (A): C 178.962 178.962 179.382 -0.420 RESID 115 (A): CA 55.213 55.213 55.014 0.199 RESID 115 (A): CB 19.857 19.857 18.311 1.546 RESID 115 (A): H 8.358 8.358 8.249 0.109 RESID 116 (K): N 117.285 117.285 118.565 -1.280 RESID 116 (K): HA 3.658 3.658 3.950 -0.292 RESID 116 (K): C 178.583 178.583 178.694 -0.111 RESID 116 (K): CA 60.917 60.917 59.638 1.279 RESID 116 (K): CB 32.811 32.811 32.216 0.595 RESID 116 (K): H 8.350 8.350 8.128 0.222 RESID 117 (K): N 118.433 118.433 119.054 -0.621 RESID 117 (K): HA 3.986 3.986 3.908 0.078 RESID 117 (K): C 179.380 179.380 178.901 0.479 RESID 117 (K): CA 59.605 59.605 59.849 -0.244 RESID 117 (K): CB 32.382 32.382 32.240 0.141 RESID 117 (K): H 7.345 7.345 7.464 -0.119 RESID 118 (K): N 118.166 118.166 118.635 -0.469 RESID 118 (K): HA 3.939 3.939 3.806 0.133 RESID 118 (K): C 178.088 178.088 179.191 -1.103 RESID 118 (K): CA 57.556 57.556 58.303 -0.748 RESID 118 (K): CB 31.140 31.140 31.794 -0.654 RESID 118 (K): H 8.130 8.130 7.598 0.532 RESID 119 (L): N 120.654 120.654 120.961 -0.307 RESID 119 (L): HA 3.784 3.784 4.039 -0.255 RESID 119 (L): C 177.567 177.567 178.264 -0.697 RESID 119 (L): CA 57.914 57.914 57.772 0.142 RESID 119 (L): CB 42.174 42.174 41.891 0.283 RESID 119 (L): H 8.592 8.592 8.059 0.533 RESID 120 (K): N 118.314 118.314 118.383 -0.069 RESID 120 (K): HA 3.545 3.545 3.665 -0.120 RESID 120 (K): C 178.624 178.624 178.937 -0.313 RESID 120 (K): CA 60.290 60.290 59.518 0.772 RESID 120 (K): CB 31.764 31.764 31.978 -0.214 RESID 120 (K): H 7.753 7.753 7.639 0.114 RESID 121 (E): N 118.446 118.446 120.043 -1.597 RESID 121 (E): HA 4.006 4.006 3.986 0.020 RESID 121 (E): C 178.744 178.744 178.817 -0.073 RESID 121 (E): CA 59.539 59.539 59.216 0.323 RESID 121 (E): CB 29.363 29.363 29.256 0.107 RESID 121 (E): H 7.777 7.777 8.176 -0.399 RESID 122 (A): N 121.333 121.333 121.302 0.031 RESID 122 (A): HA 3.956 3.956 4.125 -0.169 RESID 122 (A): C 179.973 179.973 179.352 0.621 RESID 122 (A): CA 54.960 54.960 54.745 0.215 RESID 122 (A): CB 18.428 18.428 18.508 -0.080 RESID 122 (A): H 8.229 8.229 7.507 0.722 RESID 123 (L): N 118.790 118.790 118.740 0.050 RESID 123 (L): HA 3.780 3.780 4.012 -0.232 RESID 123 (L): C 179.703 179.703 179.362 0.341 RESID 123 (L): CA 57.889 57.889 57.226 0.663 RESID 123 (L): CB 40.852 40.852 41.611 -0.759 RESID 123 (L): H 8.177 8.177 7.610 0.567 RESID 124 (E): N 120.881 120.881 118.293 2.588 RESID 124 (E): HA 4.144 4.144 4.068 0.076 RESID 124 (E): C 179.732 179.732 178.710 1.022 RESID 124 (E): CA 59.439 59.439 59.132 0.307 RESID 124 (E): CB 29.520 29.520 29.323 0.197 RESID 124 (E): H 8.393 8.393 8.114 0.279 RESID 125 (K): N 119.526 119.526 119.356 0.170 RESID 125 (K): HA 4.259 4.259 4.148 0.111 RESID 125 (K): C 177.862 177.862 177.957 -0.095 RESID 125 (K): CA 57.945 57.945 58.620 -0.675 RESID 125 (K): CB 32.357 32.357 32.354 0.003 RESID 125 (K): H 8.290 8.290 7.697 0.593 RESID 126 (S): N 114.103 114.103 112.561 1.542 RESID 126 (S): HA 4.385 4.385 4.378 0.007 RESID 126 (S): C 174.460 174.460 175.973 -1.513 RESID 126 (S): CA 59.611 59.611 59.605 0.006 RESID 126 (S): CB 63.479 63.479 65.396 -1.917 RESID 126 (S): H 7.702 7.702 7.745 -0.043 RESID 127 (G): N 108.584 108.584 109.309 -0.725 RESID 127 (G): C 174.103 174.103 174.241 -0.138 RESID 127 (G): CA 45.437 45.437 44.810 0.627 RESID 127 (G): H 7.933 7.933 7.921 0.012 RESID 128 (S): N 115.990 115.990 120.256 -4.266 RESID 128 (S): HA 4.590 4.590 4.509 0.081 RESID 128 (S): C 174.412 174.412 173.782 0.630 RESID 128 (S): CA 57.986 57.986 59.515 -1.529 RESID 128 (S): CB 63.336 63.336 61.711 1.625 RESID 128 (S): H 8.091 8.091 7.793 0.298 RESID 129 (L): N 125.492 125.492 125.710 -0.218 RESID 129 (L): HA 4.441 4.441 4.564 -0.123 RESID 129 (L): C 177.084 177.084 177.171 -0.087 RESID 129 (L): CA 54.876 54.876 54.498 0.378 RESID 129 (L): CB 42.309 42.309 42.937 -0.628 RESID 129 (L): H 8.262 8.262 7.679 0.583 RESID 130 (E): N 121.006 121.006 120.909 0.097 RESID 130 (E): HA 3.975 3.975 4.002 -0.027 RESID 130 (E): C 176.435 176.435 176.630 -0.195 RESID 130 (E): CA 56.812 56.812 57.520 -0.708 RESID 130 (E): CB 30.279 30.279 29.776 0.503 RESID 130 (E): H 8.398 8.398 8.094 0.304 RESID 131 (H): HA 4.591 4.591 4.597 -0.006 RESID 131 (H): C 174.179 174.179 175.693 -1.514 RESID 131 (H): CA 56.149 56.149 55.891 0.258 RESID 131 (H): CB 30.831 30.831 30.321 0.510 RESID 132 (H): N 125.794 125.794 120.760 5.034 RESID 132 (H): HA 4.416 4.416 4.572 -0.156 RESID 132 (H): C 179.523 179.523 175.559 3.964 RESID 132 (H): CA 57.516 57.516 57.088 0.428 RESID 132 (H): CB 31.008 31.008 29.420 1.588 RESID 132 (H): H 7.935 7.935 8.782 -0.847 N HA C CA CB H RESID 3 (V): 3.770 0.331 -0.552 -0.276 0.361 -0.320 RESID 4 (V): -2.181 -0.055 -1.915 -0.870 0.883 -0.031 RESID 5 (I): -1.720 0.170 -0.737 -0.493 0.479 -0.174 RESID 6 (L): -0.520 0.370 -1.185 -0.586 2.230 0.607 RESID 7 (V): -3.435 0.157 -1.108 -0.923 0.221 -0.293 RESID 8 (L): -1.462 0.341 -0.951 -0.426 1.246 0.468 RESID 9 (T): -2.182 -0.126 -1.869 0.290 -0.486 -0.628 RESID 10 (G): -2.781 ----- -0.802 -0.537 ----- -0.578 RESID 11 (D): -0.170 -0.029 0.147 -0.624 -0.152 -0.269 RESID 12 (E): ----- 0.193 0.213 -1.022 -0.490 ----- RESID 13 (R): 1.823 0.108 1.520 0.498 0.222 0.168 RESID 14 (I): 0.661 0.004 0.350 0.403 -0.280 0.464 RESID 15 (A): -0.244 0.068 -0.183 0.919 0.153 0.095 RESID 16 (E): -0.706 0.297 -0.311 -0.784 -0.224 -0.132 RESID 17 (E): 0.745 -0.033 0.694 0.555 -0.227 0.206 RESID 18 (L): -0.566 -0.097 -0.832 0.442 -0.970 0.239 RESID 19 (R): 2.120 -0.443 0.359 1.644 -0.448 0.559 RESID 20 (K): 1.179 -0.155 0.461 0.222 0.640 -0.018 RESID 21 (E): 0.299 -0.139 0.173 0.577 0.028 0.303 RESID 22 (V): -0.601 -0.162 -1.563 -0.286 -0.155 0.158 RESID 23 (Q): -0.333 -0.116 0.798 0.482 -0.107 0.019 RESID 24 (K): -0.075 -0.160 -0.817 0.640 0.594 0.083 RESID 25 (H): 0.725 -0.058 1.254 0.073 0.583 -0.062 RESID 26 (D): -1.078 -0.284 -0.670 -0.124 -1.122 0.040 RESID 27 (P): ----- 0.069 -0.042 -0.276 -0.120 ----- RESID 28 (N): -1.060 -0.054 0.202 0.197 -0.159 0.515 RESID 29 (V): 0.272 0.065 -0.621 -0.270 0.694 -0.045 RESID 30 (K): 1.353 0.013 -0.848 0.276 -0.452 0.542 RESID 31 (T): -1.653 0.378 0.187 -1.558 1.172 -0.202 RESID 32 (V): -3.189 0.260 -0.670 -0.155 -0.194 0.248 RESID 33 (P): ----- 0.094 -0.052 -0.314 0.667 ----- RESID 34 (T): 3.476 -0.029 0.022 -0.744 -0.537 0.273 RESID 35 (K): ----- 0.065 -0.553 -0.194 0.162 ----- RESID 36 (D): 2.440 0.210 0.212 -0.235 0.822 0.147 RESID 37 (K): ----- 0.089 0.178 -0.383 0.321 ----- RESID 38 (E): 1.503 0.223 -0.353 -0.607 -0.049 0.169 RESID 39 (K): 0.130 0.359 -1.427 -1.764 0.880 0.766 RESID 40 (V): -2.728 -0.123 -0.556 0.219 0.256 -0.452 RESID 41 (K): -0.179 -0.061 -0.131 1.580 -0.364 -0.012 RESID 42 (E): 0.983 0.067 0.337 -0.018 0.480 0.136 RESID 43 (E): -0.381 0.118 0.647 0.108 -0.657 0.258 RESID 44 (I): 1.401 -0.065 -0.875 0.481 -0.544 0.308 RESID 45 (E): -0.280 0.120 0.204 0.169 -0.567 0.091 RESID 46 (K): -1.287 -0.087 0.200 0.545 0.226 -0.106 RESID 47 (A): 0.582 0.109 0.787 0.274 -0.625 0.193 RESID 48 (R): -0.188 -0.120 1.521 0.185 -0.781 0.367 RESID 49 (K): 1.128 -0.059 -0.517 0.452 0.490 0.544 RESID 50 (Q): -0.022 0.021 -0.353 0.534 0.456 0.068 RESID 51 (G): 0.815 ----- 0.568 0.991 ----- 0.255 RESID 52 (R): -0.328 -0.002 -1.067 0.423 0.240 -0.228 RESID 53 (P): ----- -0.151 -1.600 -0.301 -0.616 ----- RESID 54 (I): -4.960 0.254 -1.467 -0.665 0.116 -0.744 RESID 55 (V): -3.818 0.568 -0.709 -1.025 1.882 -0.172 RESID 56 (V): 0.322 0.075 -0.931 -0.473 1.696 0.716 RESID 57 (F): -0.981 -0.084 0.294 1.642 0.180 -0.211 RESID 58 (V): 2.205 -0.200 -0.468 1.076 -0.110 0.260 RESID 59 (R): 4.357 -0.323 0.441 0.565 -0.939 0.240 RESID 60 (G): 2.422 ----- -0.268 0.651 ----- -0.069 RESID 61 (G): 1.882 ----- -0.567 0.415 ----- -0.474 RESID 62 (D): 0.790 0.331 1.045 -1.799 0.488 0.570 RESID 63 (D): -0.621 -0.013 0.764 -0.563 0.109 0.305 RESID 64 (E): 0.424 0.081 -0.604 -0.518 -0.088 -0.146 RESID 65 (R): 1.113 0.228 -0.381 -0.168 0.877 -0.767 RESID 66 (A): -2.834 -0.212 -0.638 0.200 0.045 -0.266 RESID 67 (K): 0.905 -0.134 -0.505 0.460 -0.107 0.327 RESID 68 (D): -1.628 -0.174 0.615 0.077 0.323 -0.390 RESID 69 (I): -0.979 -0.231 -0.783 0.624 0.096 0.467 RESID 70 (A): -0.995 -0.019 -0.424 0.466 0.577 0.254 RESID 71 (E): -4.071 -0.076 0.713 0.535 0.171 0.576 RESID 72 (Y): 0.486 0.119 -0.800 -0.506 -0.070 -0.155 RESID 73 (A): 0.229 -0.195 -0.650 0.108 0.511 0.440 RESID 74 (Q): -1.023 0.060 2.356 0.848 0.275 0.590 RESID 75 (K): 4.770 0.012 0.059 1.005 -0.353 0.425 RESID 76 (E): 1.621 -0.035 -0.997 -0.398 0.133 -0.041 RESID 77 (G): -1.154 ----- 0.675 0.020 ----- 0.181 RESID 78 (L): 3.031 -0.234 -0.153 1.147 -2.062 0.529 RESID 79 (R): -0.916 0.063 -0.848 0.611 1.311 -0.138 RESID 80 (V): -3.089 0.306 0.620 -0.265 1.575 -0.222 RESID 81 (I): -0.893 0.025 -0.932 0.419 1.273 0.149 RESID 82 (V): -2.642 0.364 -0.909 -1.275 1.946 0.604 RESID 83 (I): -2.252 0.038 -1.725 -0.366 1.191 0.960 RESID 84 (I): -2.589 -0.103 -1.210 0.090 1.510 -0.176 RESID 85 (V): -3.221 0.099 1.531 -0.847 1.079 -0.425 RESID 86 (S): -0.148 -0.402 -2.236 0.730 -2.517 0.037 RESID 87 (Q): -1.225 0.319 0.312 -1.374 0.132 -0.352 RESID 88 (D): -0.385 0.019 -0.516 -1.713 0.883 0.049 RESID 89 (E): 1.350 -0.029 1.002 0.204 -0.138 0.422 RESID 90 (E): -0.908 0.096 0.199 -0.318 -0.049 -0.220 RESID 91 (A): 1.595 -0.081 1.977 0.093 -0.335 -0.447 RESID 92 (L): -0.780 0.074 -0.978 -0.017 0.655 0.176 RESID 93 (R): 0.252 0.025 0.353 -0.168 0.144 0.044 RESID 94 (K): -0.233 0.017 0.267 -0.470 0.216 0.639 RESID 95 (G): 1.358 ----- -0.579 0.433 ----- 0.530 RESID 96 (Y): -2.195 -0.064 -1.159 0.224 0.075 0.416 RESID 97 (E): 0.659 0.099 0.228 0.143 0.197 0.118 RESID 98 (D): -2.653 -0.062 0.077 0.262 0.995 0.396 RESID 99 (K): -1.024 -0.279 -0.403 0.024 -0.353 0.111 RESID 100 (K): 0.464 -0.126 1.535 -0.561 -0.801 0.459 RESID 101 (K): 1.154 0.028 0.010 -0.088 0.260 -0.071 RESID 102 (K): -0.920 -0.034 0.510 0.521 0.086 -0.020 RESID 103 (G): -0.592 ----- -0.193 -0.024 ----- 0.262 RESID 104 (Y): 0.974 0.365 -0.453 -0.961 -1.342 -0.231 RESID 105 (D): -1.874 0.161 -0.225 -0.972 0.904 -0.190 RESID 106 (V): -1.111 0.681 -1.485 -0.978 1.179 0.025 RESID 107 (Y): -1.302 0.050 -0.128 -0.400 0.315 0.274 RESID 108 (T): -3.830 -0.024 0.312 -0.822 0.473 0.317 RESID 109 (S): -4.837 0.008 -2.409 1.418 1.125 -0.162 RESID 110 (R): -3.872 0.693 0.251 -2.653 1.319 -0.027 RESID 111 (N): -0.643 -0.163 -0.502 -0.674 0.849 -0.203 RESID 112 (E): -0.226 -0.253 -0.969 0.687 1.270 0.636 RESID 113 (D): 2.219 -0.018 0.418 0.445 0.616 -0.406 RESID 114 (E): 0.162 0.019 -0.055 0.686 1.422 0.838 RESID 115 (A): -0.746 -0.048 -0.420 0.199 1.546 0.109 RESID 116 (K): -1.280 -0.292 -0.111 1.279 0.595 0.222 RESID 117 (K): -0.621 0.078 0.479 -0.244 0.141 -0.119 RESID 118 (K): -0.469 0.133 -1.103 -0.748 -0.654 0.532 RESID 119 (L): -0.307 -0.255 -0.697 0.142 0.283 0.533 RESID 120 (K): -0.069 -0.120 -0.313 0.772 -0.214 0.114 RESID 121 (E): -1.597 0.020 -0.073 0.323 0.107 -0.399 RESID 122 (A): 0.031 -0.169 0.621 0.215 -0.080 0.722 RESID 123 (L): 0.050 -0.232 0.341 0.663 -0.759 0.567 RESID 124 (E): 2.588 0.076 1.022 0.307 0.197 0.279 RESID 125 (K): 0.170 0.111 -0.095 -0.675 0.003 0.593 RESID 126 (S): 1.542 0.007 -1.513 0.006 -1.917 -0.043 RESID 127 (G): -0.725 ----- -0.138 0.627 ----- 0.012 RESID 128 (S): -4.266 0.081 0.630 -1.529 1.625 0.298 RESID 129 (L): -0.218 -0.123 -0.087 0.378 -0.628 0.583 RESID 130 (E): 0.097 -0.027 -0.195 -0.708 0.503 0.304 RESID 131 (H): ----- -0.006 -1.514 0.258 0.510 ----- RESID 132 (H): 5.034 -0.156 3.964 0.428 1.588 -0.847 DATA CS_STAT_INFO N RMS: 1.900 ppm Count: 124 Average Difference: 0.310 +/- 1.882 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 140 Average Difference: -0.046 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 131 Average Difference: 0.166 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 0.728 ppm Count: 131 Average Difference: 0.020 +/- 0.731 ppm DATA CS_STAT_INFO CB RMS: 0.827 ppm Count: 122 Average Difference: -0.231 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 124 Average Difference: -0.123 +/- 0.361 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 105.867 3.475 RESID 2 (G): C 172.736 172.736 171.557 1.179 RESID 2 (G): CA 45.656 45.656 45.704 -0.048 RESID 2 (G): H 8.632 8.632 7.722 0.910 RESID 3 (V): N 123.457 123.457 119.128 4.329 RESID 3 (V): HA 4.981 4.981 4.739 0.242 RESID 3 (V): C 173.780 173.780 174.695 -0.915 RESID 3 (V): CA 60.350 60.350 61.623 -1.273 RESID 3 (V): CB 36.113 36.113 36.195 -0.082 RESID 3 (V): H 7.516 7.516 8.117 -0.601 RESID 4 (V): N 125.375 125.375 126.482 -1.107 RESID 4 (V): HA 4.531 4.531 4.511 0.020 RESID 4 (V): C 173.185 173.185 175.240 -2.055 RESID 4 (V): CA 60.501 60.501 61.401 -0.900 RESID 4 (V): CB 33.795 33.795 32.600 1.195 RESID 4 (V): H 8.810 8.810 8.466 0.344 RESID 5 (I): N 127.180 127.180 129.160 -1.980 RESID 5 (I): HA 4.869 4.869 4.591 0.278 RESID 5 (I): C 174.303 174.303 174.913 -0.610 RESID 5 (I): CA 59.410 59.410 60.448 -1.038 RESID 5 (I): CB 38.643 38.643 38.190 0.453 RESID 5 (I): H 8.800 8.800 9.055 -0.255 RESID 6 (L): N 129.025 129.025 129.595 -0.570 RESID 6 (L): HA 5.013 5.013 4.586 0.427 RESID 6 (L): C 174.847 174.847 175.991 -1.144 RESID 6 (L): CA 53.468 53.468 53.906 -0.438 RESID 6 (L): CB 44.293 44.293 41.887 2.406 RESID 6 (L): H 9.424 9.424 9.038 0.386 RESID 7 (V): N 123.364 123.364 126.712 -3.348 RESID 7 (V): HA 4.657 4.657 4.456 0.201 RESID 7 (V): C 174.210 174.210 175.236 -1.026 RESID 7 (V): CA 60.827 60.827 61.894 -1.067 RESID 7 (V): CB 32.253 32.253 31.807 0.446 RESID 7 (V): H 8.653 8.653 9.053 -0.400 RESID 8 (L): N 130.560 130.560 131.235 -0.675 RESID 8 (L): HA 5.296 5.296 5.120 0.176 RESID 8 (L): C 175.744 175.744 176.884 -1.140 RESID 8 (L): CA 53.886 53.886 54.175 -0.289 RESID 8 (L): CB 42.496 42.496 41.214 1.282 RESID 8 (L): H 9.069 9.069 8.661 0.408 RESID 9 (T): N 112.810 112.810 113.293 -0.483 RESID 9 (T): HA 4.959 4.959 5.222 -0.263 RESID 9 (T): C 174.213 174.213 176.102 -1.889 RESID 9 (T): CA 59.948 59.948 59.309 0.639 RESID 9 (T): CB 70.756 70.756 71.794 -1.038 RESID 9 (T): H 8.028 8.028 8.721 -0.693 RESID 10 (G): N 107.740 107.740 109.026 -1.286 RESID 10 (G): C 173.064 173.064 173.663 -0.599 RESID 10 (G): CA 45.430 45.430 45.588 -0.158 RESID 10 (G): H 7.827 7.827 8.491 -0.664 RESID 11 (D): N 119.119 119.119 117.384 1.735 RESID 11 (D): HA 4.853 4.853 4.690 0.163 RESID 11 (D): C 176.118 176.118 175.413 0.705 RESID 11 (D): CA 52.972 52.972 53.437 -0.465 RESID 11 (D): CB 43.241 43.241 42.974 0.267 RESID 11 (D): H 7.642 7.642 7.385 0.257 RESID 12 (E): HA 4.100 4.100 4.057 0.043 RESID 12 (E): C 178.508 178.508 178.386 0.122 RESID 12 (E): CA 58.464 58.464 59.183 -0.719 RESID 12 (E): CB 29.333 29.333 29.812 -0.479 RESID 13 (R): N 121.589 121.589 118.888 2.701 RESID 13 (R): HA 4.137 4.137 3.976 0.161 RESID 13 (R): C 179.625 179.625 178.712 0.913 RESID 13 (R): CA 59.418 59.418 59.533 -0.115 RESID 13 (R): CB 29.355 29.355 30.244 -0.889 RESID 13 (R): H 8.593 8.593 8.294 0.299 RESID 14 (I): N 119.911 119.911 119.101 0.810 RESID 14 (I): HA 3.650 3.650 4.113 -0.463 RESID 14 (I): C 177.727 177.727 177.866 -0.139 RESID 14 (I): CA 65.158 65.158 64.116 1.042 RESID 14 (I): CB 37.339 37.339 38.069 -0.730 RESID 14 (I): H 7.823 7.823 7.280 0.543 RESID 15 (A): N 121.015 121.015 121.460 -0.445 RESID 15 (A): HA 3.719 3.719 3.726 -0.007 RESID 15 (A): C 178.994 178.994 179.201 -0.207 RESID 15 (A): CA 55.890 55.890 54.833 1.057 RESID 15 (A): CB 17.851 17.851 17.814 0.037 RESID 15 (A): H 7.610 7.610 7.559 0.051 RESID 16 (E): N 117.655 117.655 117.804 -0.149 RESID 16 (E): HA 4.134 4.134 3.851 0.283 RESID 16 (E): C 178.517 178.517 178.808 -0.291 RESID 16 (E): CA 58.279 58.279 59.130 -0.851 RESID 16 (E): CB 29.222 29.222 29.434 -0.212 RESID 16 (E): H 7.808 7.808 8.248 -0.440 RESID 17 (E): N 119.648 119.648 119.141 0.507 RESID 17 (E): HA 4.054 4.054 4.110 -0.056 RESID 17 (E): C 180.213 180.213 179.295 0.918 RESID 17 (E): CA 59.234 59.234 58.518 0.716 RESID 17 (E): CB 29.152 29.152 29.145 0.007 RESID 17 (E): H 8.002 8.002 7.636 0.366 RESID 18 (L): N 119.118 119.118 119.700 -0.582 RESID 18 (L): HA 4.100 4.100 4.183 -0.083 RESID 18 (L): C 178.233 178.233 178.986 -0.753 RESID 18 (L): CA 57.806 57.806 57.272 0.534 RESID 18 (L): CB 40.871 40.871 41.498 -0.627 RESID 18 (L): H 8.554 8.554 7.791 0.763 RESID 19 (R): N 122.158 122.158 120.328 1.830 RESID 19 (R): HA 3.815 3.815 4.316 -0.501 RESID 19 (R): C 178.686 178.686 178.338 0.348 RESID 19 (R): CA 60.916 60.916 59.293 1.623 RESID 19 (R): CB 29.339 29.339 29.847 -0.508 RESID 19 (R): H 8.274 8.274 7.643 0.631 RESID 20 (K): N 118.130 118.130 118.085 0.045 RESID 20 (K): HA 3.935 3.935 4.060 -0.125 RESID 20 (K): C 179.078 179.078 178.751 0.327 RESID 20 (K): CA 59.753 59.753 59.517 0.236 RESID 20 (K): CB 32.440 32.440 32.090 0.350 RESID 20 (K): H 7.977 7.977 7.747 0.230 RESID 21 (E): N 120.451 120.451 120.209 0.242 RESID 21 (E): HA 4.055 4.055 4.055 0.000 RESID 21 (E): C 178.995 178.995 178.741 0.254 RESID 21 (E): CA 59.103 59.103 59.431 -0.328 RESID 21 (E): CB 29.163 29.163 29.263 -0.100 RESID 21 (E): H 7.813 7.813 7.877 -0.064 RESID 22 (V): N 119.654 119.654 119.052 0.602 RESID 22 (V): HA 3.440 3.440 3.634 -0.194 RESID 22 (V): C 176.428 176.428 178.238 -1.810 RESID 22 (V): CA 67.121 67.121 67.115 0.007 RESID 22 (V): CB 31.452 31.452 31.693 -0.241 RESID 22 (V): H 8.146 8.146 7.544 0.602 RESID 23 (Q): N 116.884 116.884 116.644 0.240 RESID 23 (Q): HA 3.952 3.952 4.008 -0.056 RESID 23 (Q): C 177.429 177.429 177.311 0.118 RESID 23 (Q): CA 58.767 58.767 58.448 0.319 RESID 23 (Q): CB 28.551 28.551 28.471 0.080 RESID 23 (Q): H 7.588 7.588 7.708 -0.120 RESID 24 (K): N 116.529 116.529 116.448 0.081 RESID 24 (K): HA 3.996 3.996 4.153 -0.157 RESID 24 (K): C 177.508 177.508 178.128 -0.620 RESID 24 (K): CA 58.414 58.414 57.698 0.716 RESID 24 (K): CB 32.917 32.917 32.786 0.131 RESID 24 (K): H 7.544 7.544 7.593 -0.049 RESID 25 (H): N 119.657 119.657 118.437 1.220 RESID 25 (H): HA 4.253 4.253 4.345 -0.092 RESID 25 (H): C 175.915 175.915 174.033 1.882 RESID 25 (H): CA 59.442 59.442 59.083 0.359 RESID 25 (H): CB 31.870 31.870 31.803 0.067 RESID 25 (H): H 7.809 7.809 7.908 -0.099 RESID 26 (D): N 113.221 113.221 114.730 -1.509 RESID 26 (D): HA 4.735 4.735 5.128 -0.393 RESID 26 (D): C 173.856 173.856 174.697 -0.841 RESID 26 (D): CA 51.670 51.670 51.835 -0.165 RESID 26 (D): CB 42.366 42.366 43.525 -1.159 RESID 26 (D): H 8.358 8.358 8.245 0.113 RESID 27 (P): HA 4.566 4.566 4.647 -0.081 RESID 27 (P): C 176.845 176.845 176.623 0.222 RESID 27 (P): CA 63.877 63.877 63.585 0.292 RESID 27 (P): CB 32.285 32.285 32.354 -0.069 RESID 28 (N): N 115.529 115.529 116.744 -1.215 RESID 28 (N): HA 4.672 4.672 4.737 -0.065 RESID 28 (N): C 175.632 175.632 176.325 -0.693 RESID 28 (N): CA 53.815 53.815 53.682 0.133 RESID 28 (N): CB 39.094 39.094 39.112 -0.018 RESID 28 (N): H 8.570 8.570 8.070 0.500 RESID 29 (V): N 121.867 121.867 122.984 -1.117 RESID 29 (V): HA 3.884 3.884 3.972 -0.088 RESID 29 (V): C 175.085 175.085 175.885 -0.800 RESID 29 (V): CA 63.175 63.175 62.900 0.275 RESID 29 (V): CB 31.998 31.998 31.265 0.733 RESID 29 (V): H 7.465 7.465 7.579 -0.114 RESID 30 (K): N 130.242 130.242 127.610 2.632 RESID 30 (K): HA 4.434 4.434 4.324 0.110 RESID 30 (K): C 175.093 175.093 175.899 -0.806 RESID 30 (K): CA 55.373 55.373 56.065 -0.691 RESID 30 (K): CB 32.427 32.427 33.118 -0.691 RESID 30 (K): H 9.036 9.036 8.199 0.837 RESID 31 (T): N 113.173 113.173 114.365 -1.192 RESID 31 (T): HA 5.688 5.688 5.239 0.449 RESID 31 (T): C 174.708 174.708 174.316 0.392 RESID 31 (T): CA 58.537 58.537 60.591 -2.054 RESID 31 (T): CB 71.419 71.419 70.594 0.825 RESID 31 (T): H 8.185 8.185 8.427 -0.242 RESID 32 (V): N 122.168 122.168 124.373 -2.205 RESID 32 (V): HA 4.895 4.895 4.647 0.248 RESID 32 (V): C 173.388 173.388 174.071 -0.683 RESID 32 (V): CA 58.733 58.733 59.041 -0.307 RESID 32 (V): CB 33.904 33.904 33.891 0.013 RESID 32 (V): H 8.968 8.968 8.567 0.401 RESID 33 (P): HA 4.974 4.974 4.908 0.066 RESID 33 (P): C 177.848 177.848 177.403 0.445 RESID 33 (P): CA 62.342 62.342 62.579 -0.237 RESID 33 (P): CB 33.021 33.021 32.433 0.588 RESID 34 (T): N 114.266 114.266 109.082 5.184 RESID 34 (T): HA 4.118 4.118 4.245 -0.127 RESID 34 (T): C 176.879 176.879 175.530 1.349 RESID 34 (T): CA 64.607 64.607 64.696 -0.089 RESID 34 (T): CB 68.311 68.311 69.122 -0.811 RESID 34 (T): H 9.033 9.033 8.281 0.752 RESID 35 (K): HA 4.245 4.245 4.187 0.058 RESID 35 (K): C 176.639 176.639 177.562 -0.923 RESID 35 (K): CA 58.134 58.134 57.936 0.198 RESID 35 (K): CB 32.303 32.303 32.182 0.121 RESID 36 (D): N 120.993 120.993 121.188 -0.195 RESID 36 (D): HA 5.015 5.015 4.837 0.178 RESID 36 (D): C 176.202 176.202 175.225 0.977 RESID 36 (D): CA 53.436 53.436 53.873 -0.437 RESID 36 (D): CB 41.110 41.110 39.746 1.363 RESID 36 (D): H 7.726 7.726 7.809 -0.083 RESID 37 (K): HA 3.988 3.988 3.995 -0.007 RESID 37 (K): C 177.948 177.948 177.627 0.321 RESID 37 (K): CA 59.308 59.308 58.927 0.381 RESID 37 (K): CB 32.848 32.848 32.597 0.251 RESID 38 (E): N 119.141 119.141 117.881 1.260 RESID 38 (E): HA 4.250 4.250 4.203 0.047 RESID 38 (E): C 178.054 178.054 178.684 -0.630 RESID 38 (E): CA 58.502 58.502 59.218 -0.716 RESID 38 (E): CB 29.207 29.207 29.066 0.141 RESID 38 (E): H 8.883 8.883 8.574 0.309 RESID 39 (K): N 118.440 118.440 120.326 -1.886 RESID 39 (K): HA 4.507 4.507 4.081 0.426 RESID 39 (K): C 177.126 177.126 178.382 -1.256 RESID 39 (K): CA 56.307 56.307 58.085 -1.778 RESID 39 (K): CB 32.424 32.424 31.618 0.806 RESID 39 (K): H 8.064 8.064 8.082 -0.018 RESID 40 (V): N 118.130 118.130 119.674 -1.544 RESID 40 (V): HA 3.395 3.395 3.506 -0.111 RESID 40 (V): C 176.934 176.934 177.411 -0.477 RESID 40 (V): CA 67.621 67.621 66.989 0.632 RESID 40 (V): CB 31.655 31.655 31.345 0.310 RESID 40 (V): H 7.308 7.308 7.775 -0.467 RESID 41 (K): N 118.555 118.555 118.353 0.202 RESID 41 (K): HA 3.643 3.643 3.782 -0.139 RESID 41 (K): C 178.363 178.363 178.467 -0.104 RESID 41 (K): CA 61.287 61.287 59.665 1.622 RESID 41 (K): CB 31.454 31.454 31.981 -0.527 RESID 41 (K): H 8.150 8.150 7.550 0.600 RESID 42 (E): N 119.454 119.454 117.941 1.513 RESID 42 (E): HA 4.098 4.098 4.092 0.006 RESID 42 (E): C 179.552 179.552 179.073 0.479 RESID 42 (E): CA 59.256 59.256 59.048 0.208 RESID 42 (E): CB 29.594 29.594 29.080 0.514 RESID 42 (E): H 8.067 8.067 7.600 0.467 RESID 43 (E): N 118.427 118.427 119.153 -0.726 RESID 43 (E): HA 4.295 4.295 4.160 0.135 RESID 43 (E): C 180.076 180.076 179.236 0.840 RESID 43 (E): CA 58.455 58.455 58.505 -0.050 RESID 43 (E): CB 28.645 28.645 29.284 -0.639 RESID 43 (E): H 8.189 8.189 7.662 0.527 RESID 44 (I): N 122.905 122.905 119.804 3.101 RESID 44 (I): HA 3.635 3.635 3.622 0.013 RESID 44 (I): C 176.828 176.828 177.721 -0.893 RESID 44 (I): CA 66.397 66.397 66.326 0.071 RESID 44 (I): CB 37.539 37.539 37.872 -0.333 RESID 44 (I): H 8.734 8.734 7.938 0.796 RESID 45 (E): N 120.098 120.098 120.302 -0.204 RESID 45 (E): HA 4.139 4.139 4.252 -0.113 RESID 45 (E): C 178.930 178.930 178.985 -0.055 RESID 45 (E): CA 59.489 59.489 59.602 -0.113 RESID 45 (E): CB 29.148 29.148 29.465 -0.317 RESID 45 (E): H 8.099 8.099 8.374 -0.275 RESID 46 (K): N 118.360 118.360 119.044 -0.684 RESID 46 (K): HA 4.009 4.009 4.084 -0.075 RESID 46 (K): C 178.775 178.775 178.944 -0.169 RESID 46 (K): CA 59.902 59.902 59.077 0.825 RESID 46 (K): CB 32.702 32.702 32.333 0.369 RESID 46 (K): H 7.854 7.854 7.459 0.395 RESID 47 (A): N 122.551 122.551 122.408 0.143 RESID 47 (A): HA 4.128 4.128 4.025 0.103 RESID 47 (A): C 180.095 180.095 178.936 1.159 RESID 47 (A): CA 55.403 55.403 55.211 0.192 RESID 47 (A): CB 17.705 17.705 18.375 -0.670 RESID 47 (A): H 8.135 8.135 8.049 0.086 RESID 48 (R): N 118.945 118.945 118.811 0.134 RESID 48 (R): HA 4.057 4.057 3.993 0.064 RESID 48 (R): C 179.960 179.960 178.374 1.586 RESID 48 (R): CA 59.287 59.287 59.072 0.215 RESID 48 (R): CB 29.452 29.452 30.250 -0.798 RESID 48 (R): H 8.655 8.655 8.061 0.594 RESID 49 (K): N 119.557 119.557 118.785 0.772 RESID 49 (K): HA 4.057 4.057 4.114 -0.057 RESID 49 (K): C 178.288 178.288 178.717 -0.429 RESID 49 (K): CA 58.970 58.970 58.447 0.523 RESID 49 (K): CB 32.653 32.653 31.874 0.779 RESID 49 (K): H 8.058 8.058 7.532 0.526 RESID 50 (Q): N 115.215 115.215 115.443 -0.228 RESID 50 (Q): HA 4.377 4.377 4.340 0.037 RESID 50 (Q): C 176.439 176.439 176.257 0.182 RESID 50 (Q): CA 55.973 55.973 55.617 0.356 RESID 50 (Q): CB 29.808 29.808 29.101 0.708 RESID 50 (Q): H 7.938 7.938 7.704 0.234 RESID 51 (G): N 109.413 109.413 107.638 1.775 RESID 51 (G): C 174.570 174.570 174.212 0.358 RESID 51 (G): CA 46.595 46.595 45.588 1.007 RESID 51 (G): H 8.070 8.070 7.438 0.632 RESID 52 (R): N 119.414 119.414 119.169 0.245 RESID 52 (R): HA 4.902 4.902 4.742 0.160 RESID 52 (R): C 173.093 173.093 174.171 -1.078 RESID 52 (R): CA 52.977 52.977 52.624 0.353 RESID 52 (R): CB 32.410 32.410 31.357 1.053 RESID 52 (R): H 7.950 7.950 7.935 0.015 RESID 53 (P): HA 5.074 5.074 4.844 0.230 RESID 53 (P): C 174.179 174.179 175.948 -1.769 RESID 53 (P): CA 61.977 61.977 62.749 -0.772 RESID 53 (P): CB 32.534 32.534 32.672 -0.138 RESID 54 (I): N 115.161 115.161 119.259 -4.098 RESID 54 (I): HA 4.958 4.958 4.640 0.318 RESID 54 (I): C 172.097 172.097 173.472 -1.375 RESID 54 (I): CA 58.773 58.773 59.819 -1.046 RESID 54 (I): CB 41.735 41.735 41.747 -0.012 RESID 54 (I): H 7.718 7.718 8.348 -0.630 RESID 55 (V): N 126.019 126.019 128.904 -2.885 RESID 55 (V): HA 4.880 4.880 4.518 0.362 RESID 55 (V): C 173.844 173.844 174.484 -0.640 RESID 55 (V): CA 60.293 60.293 61.364 -1.071 RESID 55 (V): CB 33.268 33.268 32.675 0.593 RESID 55 (V): H 8.352 8.352 8.780 -0.428 RESID 56 (V): N 127.584 127.584 125.813 1.771 RESID 56 (V): HA 4.441 4.441 4.400 0.041 RESID 56 (V): C 173.968 173.968 174.097 -0.129 RESID 56 (V): CA 60.543 60.543 60.963 -0.420 RESID 56 (V): CB 34.380 34.380 35.313 -0.933 RESID 56 (V): H 9.291 9.291 8.663 0.628 RESID 57 (F): N 125.432 125.432 125.648 -0.216 RESID 57 (F): HA 4.930 4.930 5.317 -0.387 RESID 57 (F): C 174.987 174.987 174.964 0.023 RESID 57 (F): CA 58.208 58.208 56.063 2.145 RESID 57 (F): CB 39.886 39.886 40.628 -0.742 RESID 57 (F): H 8.585 8.585 8.916 -0.331 RESID 58 (V): N 123.763 123.763 121.979 1.784 RESID 58 (V): HA 4.202 4.202 4.416 -0.214 RESID 58 (V): C 174.791 174.791 175.142 -0.351 RESID 58 (V): CA 60.881 60.881 59.638 1.243 RESID 58 (V): CB 34.712 34.712 35.555 -0.843 RESID 58 (V): H 9.008 9.008 8.868 0.140 RESID 59 (R): N 127.924 127.924 123.349 4.575 RESID 59 (R): HA 4.582 4.582 4.843 -0.261 RESID 59 (R): C 177.755 177.755 178.646 -0.891 RESID 59 (R): CA 56.538 56.538 56.749 -0.211 RESID 59 (R): CB 30.513 30.513 31.168 -0.655 RESID 59 (R): H 8.820 8.820 8.768 0.052 RESID 60 (G): N 110.441 110.441 111.233 -0.792 RESID 60 (G): C 174.818 174.818 175.283 -0.465 RESID 60 (G): CA 46.988 46.988 46.968 0.020 RESID 60 (G): H 8.200 8.200 8.631 -0.431 RESID 61 (G): N 109.411 109.411 106.262 3.149 RESID 61 (G): C 174.550 174.550 174.885 -0.335 RESID 61 (G): CA 45.431 45.431 44.911 0.520 RESID 61 (G): H 7.995 7.995 8.487 -0.492 RESID 62 (D): N 122.920 122.920 122.219 0.701 RESID 62 (D): HA 5.021 5.021 4.855 0.166 RESID 62 (D): C 176.247 176.247 175.708 0.539 RESID 62 (D): CA 52.527 52.527 53.950 -1.423 RESID 62 (D): CB 39.815 39.815 40.822 -1.007 RESID 62 (D): H 8.090 8.090 7.558 0.532 RESID 63 (D): N 121.058 121.058 119.714 1.344 RESID 63 (D): HA 4.266 4.266 4.347 -0.081 RESID 63 (D): C 178.418 178.418 177.421 0.997 RESID 63 (D): CA 57.341 57.341 57.221 0.120 RESID 63 (D): CB 41.572 41.572 40.743 0.828 RESID 63 (D): H 8.023 8.023 8.155 -0.132 RESID 64 (E): N 119.564 119.564 119.322 0.242 RESID 64 (E): HA 4.051 4.051 4.096 -0.045 RESID 64 (E): C 178.321 178.321 178.369 -0.048 RESID 64 (E): CA 59.382 59.382 58.817 0.565 RESID 64 (E): CB 29.044 29.044 29.466 -0.422 RESID 64 (E): H 8.760 8.760 8.587 0.173 RESID 65 (R): N 119.839 119.839 119.273 0.566 RESID 65 (R): HA 4.196 4.196 4.204 -0.008 RESID 65 (R): C 178.305 178.305 178.396 -0.091 RESID 65 (R): CA 59.052 59.052 57.939 1.113 RESID 65 (R): CB 30.637 30.637 29.593 1.044 RESID 65 (R): H 7.643 7.643 7.511 0.132 RESID 66 (A): N 118.984 118.984 121.983 -2.999 RESID 66 (A): HA 3.866 3.866 4.046 -0.180 RESID 66 (A): C 178.638 178.638 179.462 -0.824 RESID 66 (A): CA 55.466 55.466 55.339 0.127 RESID 66 (A): CB 18.361 18.361 18.174 0.187 RESID 66 (A): H 7.782 7.782 8.098 -0.316 RESID 67 (K): N 117.711 117.711 116.650 1.061 RESID 67 (K): HA 4.019 4.019 4.102 -0.083 RESID 67 (K): C 178.363 178.363 178.520 -0.157 RESID 67 (K): CA 59.573 59.573 59.523 0.050 RESID 67 (K): CB 32.224 32.224 32.110 0.114 RESID 67 (K): H 8.010 8.010 7.983 0.027 RESID 68 (D): N 119.581 119.581 120.469 -0.888 RESID 68 (D): HA 4.414 4.414 4.556 -0.142 RESID 68 (D): C 179.235 179.235 178.672 0.563 RESID 68 (D): CA 57.494 57.494 57.895 -0.401 RESID 68 (D): CB 41.387 41.387 40.778 0.609 RESID 68 (D): H 7.999 7.999 7.553 0.446 RESID 69 (I): N 119.307 119.307 120.422 -1.115 RESID 69 (I): HA 3.593 3.593 3.697 -0.104 RESID 69 (I): C 176.927 176.927 177.843 -0.916 RESID 69 (I): CA 65.226 65.226 65.108 0.118 RESID 69 (I): CB 37.863 37.863 37.808 0.055 RESID 69 (I): H 8.283 8.283 8.069 0.214 RESID 70 (A): N 121.395 121.395 121.366 0.029 RESID 70 (A): HA 3.732 3.732 3.783 -0.051 RESID 70 (A): C 178.770 178.770 179.069 -0.299 RESID 70 (A): CA 55.541 55.541 55.011 0.530 RESID 70 (A): CB 18.144 18.144 17.431 0.713 RESID 70 (A): H 8.200 8.200 8.142 0.058 RESID 71 (E): N 116.210 116.210 119.681 -3.471 RESID 71 (E): HA 4.146 4.146 4.177 -0.031 RESID 71 (E): C 179.215 179.215 178.723 0.492 RESID 71 (E): CA 59.433 59.433 58.930 0.503 RESID 71 (E): CB 29.584 29.584 29.905 -0.321 RESID 71 (E): H 8.402 8.402 7.818 0.584 RESID 72 (Y): N 121.372 121.372 120.441 0.931 RESID 72 (Y): HA 4.202 4.202 4.223 -0.021 RESID 72 (Y): C 176.699 176.699 176.806 -0.107 RESID 72 (Y): CA 61.306 61.306 61.056 0.250 RESID 72 (Y): CB 38.239 38.239 38.509 -0.270 RESID 72 (Y): H 8.031 8.031 7.902 0.129 RESID 73 (A): N 119.994 119.994 121.231 -1.237 RESID 73 (A): HA 3.611 3.611 3.800 -0.189 RESID 73 (A): C 178.786 178.786 179.236 -0.450 RESID 73 (A): CA 55.171 55.171 55.226 -0.055 RESID 73 (A): CB 18.501 18.501 18.162 0.339 RESID 73 (A): H 8.588 8.588 8.137 0.451 RESID 74 (Q): N 116.775 116.775 117.301 -0.526 RESID 74 (Q): HA 4.307 4.307 4.200 0.107 RESID 74 (Q): C 180.672 180.672 177.857 2.815 RESID 74 (Q): CA 59.176 59.176 58.026 1.150 RESID 74 (Q): CB 29.197 29.197 28.360 0.837 RESID 74 (Q): H 8.382 8.382 8.107 0.275 RESID 75 (K): N 122.969 122.969 120.156 2.813 RESID 75 (K): HA 4.056 4.056 3.995 0.061 RESID 75 (K): C 178.547 178.547 178.748 -0.201 RESID 75 (K): CA 59.227 59.227 58.870 0.357 RESID 75 (K): CB 31.763 31.763 32.200 -0.438 RESID 75 (K): H 8.248 8.248 7.352 0.896 RESID 76 (E): N 117.058 117.058 116.055 1.003 RESID 76 (E): HA 4.095 4.095 4.099 -0.004 RESID 76 (E): C 176.070 176.070 176.952 -0.882 RESID 76 (E): CA 55.858 55.858 56.270 -0.412 RESID 76 (E): CB 29.798 29.798 29.052 0.746 RESID 76 (E): H 7.522 7.522 7.490 0.032 RESID 77 (G): N 106.537 106.537 107.556 -1.019 RESID 77 (G): C 174.570 174.570 173.614 0.956 RESID 77 (G): CA 45.479 45.479 45.757 -0.278 RESID 77 (G): H 7.797 7.797 7.620 0.177 RESID 78 (L): N 121.257 121.257 119.155 2.102 RESID 78 (L): HA 4.406 4.406 4.702 -0.296 RESID 78 (L): C 176.139 176.139 176.238 -0.099 RESID 78 (L): CA 54.304 54.304 53.120 1.184 RESID 78 (L): CB 42.112 42.112 43.174 -1.062 RESID 78 (L): H 8.008 8.008 7.602 0.406 RESID 79 (R): N 121.135 121.135 124.623 -3.488 RESID 79 (R): HA 4.404 4.404 4.291 0.113 RESID 79 (R): C 174.598 174.598 174.932 -0.334 RESID 79 (R): CA 55.884 55.884 56.439 -0.555 RESID 79 (R): CB 31.367 31.367 31.178 0.189 RESID 79 (R): H 8.062 8.062 8.144 -0.082 RESID 80 (V): N 123.517 123.517 126.498 -2.981 RESID 80 (V): HA 4.765 4.765 4.584 0.181 RESID 80 (V): C 175.373 175.373 174.815 0.558 RESID 80 (V): CA 61.637 61.637 61.739 -0.102 RESID 80 (V): CB 34.003 34.003 32.728 1.275 RESID 80 (V): H 8.377 8.377 8.547 -0.170 RESID 81 (I): N 129.083 129.083 129.573 -0.490 RESID 81 (I): HA 4.883 4.883 4.963 -0.080 RESID 81 (I): C 173.899 173.899 174.615 -0.716 RESID 81 (I): CA 59.726 59.726 59.350 0.376 RESID 81 (I): CB 41.082 41.082 40.760 0.322 RESID 81 (I): H 8.812 8.812 8.741 0.071 RESID 82 (V): N 126.531 126.531 128.751 -2.220 RESID 82 (V): HA 4.987 4.987 4.736 0.251 RESID 82 (V): C 174.164 174.164 174.976 -0.812 RESID 82 (V): CA 60.324 60.324 61.405 -1.081 RESID 82 (V): CB 34.417 34.417 33.061 1.356 RESID 82 (V): H 9.085 9.085 8.666 0.419 RESID 83 (I): N 127.143 127.143 129.110 -1.967 RESID 83 (I): HA 4.904 4.904 4.882 0.022 RESID 83 (I): C 174.044 174.044 175.664 -1.620 RESID 83 (I): CA 60.016 60.016 60.364 -0.348 RESID 83 (I): CB 39.816 39.816 38.784 1.032 RESID 83 (I): H 9.391 9.391 8.604 0.787 RESID 84 (I): N 126.750 126.750 129.448 -2.698 RESID 84 (I): HA 4.446 4.446 4.539 -0.093 RESID 84 (I): C 174.788 174.788 175.322 -0.534 RESID 84 (I): CA 61.052 61.052 60.910 0.142 RESID 84 (I): CB 40.032 40.032 38.261 1.771 RESID 84 (I): H 8.714 8.714 8.841 -0.127 RESID 85 (V): N 127.160 127.160 128.976 -1.816 RESID 85 (V): HA 4.979 4.979 4.716 0.263 RESID 85 (V): C 176.539 176.539 174.790 1.749 RESID 85 (V): CA 60.062 60.062 61.509 -1.447 RESID 85 (V): CB 31.874 31.874 31.575 0.299 RESID 85 (V): H 8.464 8.464 8.629 -0.165 RESID 86 (S): N 121.723 121.723 120.432 1.291 RESID 86 (S): HA 4.490 4.490 4.844 -0.354 RESID 86 (S): C 172.447 172.447 173.877 -1.430 RESID 86 (S): CA 58.131 58.131 56.596 1.535 RESID 86 (S): CB 64.121 64.121 65.430 -1.309 RESID 86 (S): H 8.725 8.725 8.715 0.010 RESID 87 (Q): N 121.657 121.657 123.835 -2.178 RESID 87 (Q): HA 4.569 4.569 4.355 0.214 RESID 87 (Q): C 175.732 175.732 175.785 -0.053 RESID 87 (Q): CA 56.426 56.426 57.006 -0.580 RESID 87 (Q): CB 29.119 29.119 29.006 0.113 RESID 87 (Q): H 8.516 8.516 8.791 -0.275 RESID 88 (D): N 121.146 121.146 122.461 -1.315 RESID 88 (D): HA 4.700 4.700 4.725 -0.025 RESID 88 (D): C 175.752 175.752 176.231 -0.479 RESID 88 (D): CA 53.079 53.079 54.824 -1.745 RESID 88 (D): CB 41.203 41.203 41.228 -0.025 RESID 88 (D): H 8.459 8.459 7.565 0.894 RESID 89 (E): N 125.736 125.736 124.784 0.952 RESID 89 (E): HA 3.934 3.934 3.906 0.028 RESID 89 (E): C 178.820 178.820 178.486 0.334 RESID 89 (E): CA 59.544 59.544 59.877 -0.333 RESID 89 (E): CB 29.627 29.627 29.598 0.029 RESID 89 (E): H 8.840 8.840 8.862 -0.022 RESID 90 (E): N 119.813 119.813 119.156 0.657 RESID 90 (E): HA 4.236 4.236 4.092 0.144 RESID 90 (E): C 178.385 178.385 178.359 0.026 RESID 90 (E): CA 58.807 58.807 59.211 -0.404 RESID 90 (E): CB 29.177 29.177 29.129 0.048 RESID 90 (E): H 8.300 8.300 8.615 -0.315 RESID 91 (A): N 123.211 123.211 122.496 0.715 RESID 91 (A): HA 4.131 4.131 4.184 -0.053 RESID 91 (A): C 181.895 181.895 179.754 2.141 RESID 91 (A): CA 54.700 54.700 54.416 0.284 RESID 91 (A): CB 17.881 17.881 17.972 -0.091 RESID 91 (A): H 7.670 7.670 8.146 -0.476 RESID 92 (L): N 118.903 118.903 118.857 0.046 RESID 92 (L): HA 4.005 4.005 3.859 0.146 RESID 92 (L): C 177.951 177.951 179.286 -1.335 RESID 92 (L): CA 57.950 57.950 58.007 -0.057 RESID 92 (L): CB 42.182 42.182 41.548 0.634 RESID 92 (L): H 8.190 8.190 8.036 0.154 RESID 93 (R): N 118.916 118.916 118.267 0.649 RESID 93 (R): HA 4.098 4.098 4.090 0.008 RESID 93 (R): C 178.775 178.775 178.848 -0.073 RESID 93 (R): CA 59.342 59.342 59.700 -0.359 RESID 93 (R): CB 30.145 30.145 30.005 0.140 RESID 93 (R): H 7.868 7.868 7.659 0.209 RESID 94 (K): N 118.989 118.989 119.730 -0.741 RESID 94 (K): HA 4.057 4.057 4.085 -0.028 RESID 94 (K): C 179.270 179.270 179.170 0.100 RESID 94 (K): CA 59.235 59.235 59.739 -0.504 RESID 94 (K): CB 32.434 32.434 32.227 0.207 RESID 94 (K): H 8.236 8.236 8.052 0.184 RESID 95 (G): N 107.084 107.084 106.059 1.025 RESID 95 (G): C 175.285 175.285 175.746 -0.461 RESID 95 (G): CA 47.045 47.045 46.510 0.535 RESID 95 (G): H 8.296 8.296 7.691 0.605 RESID 96 (Y): N 121.591 121.591 123.804 -2.213 RESID 96 (Y): HA 4.046 4.046 4.123 -0.077 RESID 96 (Y): C 176.428 176.428 177.637 -1.209 RESID 96 (Y): CA 61.444 61.444 61.334 0.110 RESID 96 (Y): CB 38.590 38.590 38.565 0.025 RESID 96 (Y): H 8.372 8.372 8.007 0.365 RESID 97 (E): N 117.883 117.883 116.997 0.886 RESID 97 (E): HA 3.831 3.831 3.742 0.089 RESID 97 (E): C 178.775 178.775 178.743 0.032 RESID 97 (E): CA 59.249 59.249 58.986 0.263 RESID 97 (E): CB 29.542 29.542 29.343 0.199 RESID 97 (E): H 8.205 8.205 8.156 0.049 RESID 98 (D): N 117.644 117.644 120.316 -2.672 RESID 98 (D): HA 4.345 4.345 4.379 -0.034 RESID 98 (D): C 177.978 177.978 178.336 -0.358 RESID 98 (D): CA 57.113 57.113 56.956 0.157 RESID 98 (D): CB 41.991 41.991 40.922 1.069 RESID 98 (D): H 8.139 8.139 7.740 0.399 RESID 99 (K): N 116.691 116.691 118.527 -1.836 RESID 99 (K): HA 4.024 4.024 4.096 -0.072 RESID 99 (K): C 178.061 178.061 179.123 -1.062 RESID 99 (K): CA 58.006 58.006 58.275 -0.269 RESID 99 (K): CB 32.376 32.376 32.368 0.008 RESID 99 (K): H 7.886 7.886 7.849 0.037 RESID 100 (K): N 120.645 120.645 119.592 1.053 RESID 100 (K): HA 4.074 4.074 4.176 -0.102 RESID 100 (K): C 180.486 180.486 178.706 1.780 RESID 100 (K): CA 58.183 58.183 58.683 -0.500 RESID 100 (K): CB 31.366 31.366 32.147 -0.780 RESID 100 (K): H 8.395 8.395 7.457 0.938 RESID 101 (K): N 119.297 119.297 118.975 0.322 RESID 101 (K): HA 4.082 4.082 4.002 0.080 RESID 101 (K): C 177.669 177.669 178.241 -0.572 RESID 101 (K): CA 58.466 58.466 58.575 -0.109 RESID 101 (K): CB 32.245 32.245 32.217 0.028 RESID 101 (K): H 7.713 7.713 7.591 0.122 RESID 102 (K): N 116.847 116.847 115.898 0.949 RESID 102 (K): HA 4.093 4.093 4.163 -0.070 RESID 102 (K): C 176.357 176.357 175.989 0.368 RESID 102 (K): CA 55.789 55.789 55.546 0.243 RESID 102 (K): CB 32.003 32.003 32.485 -0.482 RESID 102 (K): H 7.124 7.124 7.284 -0.160 RESID 103 (G): N 105.781 105.781 106.302 -0.521 RESID 103 (G): C 174.378 174.378 174.490 -0.112 RESID 103 (G): CA 45.054 45.054 44.789 0.265 RESID 103 (G): H 7.771 7.771 7.032 0.739 RESID 104 (Y): N 119.257 119.257 118.744 0.513 RESID 104 (Y): HA 4.938 4.938 4.589 0.349 RESID 104 (Y): C 175.223 175.223 175.439 -0.216 RESID 104 (Y): CA 54.451 54.451 54.975 -0.524 RESID 104 (Y): CB 37.745 37.745 39.681 -1.936 RESID 104 (Y): H 6.914 6.914 7.513 -0.599 RESID 105 (D): N 122.574 122.574 124.967 -2.393 RESID 105 (D): HA 4.781 4.781 4.667 0.114 RESID 105 (D): C 174.818 174.818 175.316 -0.498 RESID 105 (D): CA 54.215 54.215 54.900 -0.685 RESID 105 (D): CB 41.801 41.801 40.843 0.958 RESID 105 (D): H 8.223 8.223 8.743 -0.520 RESID 106 (V): N 121.990 121.990 122.463 -0.473 RESID 106 (V): HA 5.257 5.257 4.911 0.346 RESID 106 (V): C 173.835 173.835 175.563 -1.728 RESID 106 (V): CA 60.042 60.042 60.841 -0.799 RESID 106 (V): CB 34.379 34.379 32.936 1.443 RESID 106 (V): H 7.876 7.876 7.903 -0.027 RESID 107 (Y): N 125.444 125.444 124.881 0.563 RESID 107 (Y): HA 5.007 5.007 4.952 0.055 RESID 107 (Y): C 174.765 174.765 174.866 -0.101 RESID 107 (Y): CA 56.065 56.065 56.434 -0.369 RESID 107 (Y): CB 41.889 41.889 41.850 0.039 RESID 107 (Y): H 9.400 9.400 9.321 0.079 RESID 108 (T): N 111.100 111.100 114.867 -3.767 RESID 108 (T): HA 5.212 5.212 4.976 0.236 RESID 108 (T): C 174.350 174.350 173.918 0.432 RESID 108 (T): CA 59.514 59.514 60.327 -0.813 RESID 108 (T): CB 70.911 70.911 70.207 0.704 RESID 108 (T): H 8.801 8.801 8.475 0.326 RESID 109 (S): N 114.650 114.650 120.969 -6.319 RESID 109 (S): HA 4.901 4.901 5.359 -0.458 RESID 109 (S): C 172.399 172.399 174.692 -2.293 RESID 109 (S): CA 57.974 57.974 56.360 1.614 RESID 109 (S): CB 67.764 67.764 66.122 1.642 RESID 109 (S): H 8.565 8.565 8.842 -0.277 RESID 110 (R): N 119.807 119.807 123.135 -3.328 RESID 110 (R): HA 5.009 5.009 4.653 0.356 RESID 110 (R): C 175.995 175.995 175.826 0.169 RESID 110 (R): CA 56.009 56.009 57.600 -1.591 RESID 110 (R): CB 31.817 31.817 31.169 0.648 RESID 110 (R): H 8.948 8.948 8.468 0.480 RESID 111 (N): N 110.690 110.690 112.957 -2.267 RESID 111 (N): HA 4.633 4.633 4.773 -0.140 RESID 111 (N): C 174.460 174.460 174.376 0.084 RESID 111 (N): CA 51.370 51.370 52.340 -0.970 RESID 111 (N): CB 40.117 40.117 40.631 -0.514 RESID 111 (N): H 7.426 7.426 7.514 -0.088 RESID 112 (E): N 119.451 119.451 120.254 -0.803 RESID 112 (E): HA 3.808 3.808 4.009 -0.201 RESID 112 (E): C 176.445 176.445 177.421 -0.976 RESID 112 (E): CA 60.193 60.193 59.603 0.590 RESID 112 (E): CB 30.606 30.606 29.419 1.187 RESID 112 (E): H 9.529 9.529 9.040 0.489 RESID 113 (D): N 120.739 120.739 118.585 2.154 RESID 113 (D): HA 4.369 4.369 4.309 0.060 RESID 113 (D): C 179.043 179.043 178.409 0.634 RESID 113 (D): CA 58.105 58.105 57.940 0.165 RESID 113 (D): CB 40.947 40.947 40.186 0.761 RESID 113 (D): H 8.256 8.256 8.690 -0.434 RESID 114 (E): N 119.817 119.817 120.229 -0.412 RESID 114 (E): HA 4.050 4.050 4.002 0.048 RESID 114 (E): C 178.770 178.770 178.278 0.492 RESID 114 (E): CA 59.240 59.240 58.827 0.413 RESID 114 (E): CB 30.656 30.656 29.595 1.061 RESID 114 (E): H 8.577 8.577 7.792 0.785 RESID 115 (A): N 121.470 121.470 122.277 -0.807 RESID 115 (A): HA 4.055 4.055 4.034 0.021 RESID 115 (A): C 178.962 178.962 179.230 -0.268 RESID 115 (A): CA 55.213 55.213 55.239 -0.026 RESID 115 (A): CB 19.857 19.857 18.254 1.603 RESID 115 (A): H 8.358 8.358 8.044 0.314 RESID 116 (K): N 117.285 117.285 118.725 -1.440 RESID 116 (K): HA 3.658 3.658 4.080 -0.422 RESID 116 (K): C 178.583 178.583 178.694 -0.111 RESID 116 (K): CA 60.917 60.917 59.443 1.474 RESID 116 (K): CB 32.811 32.811 32.303 0.508 RESID 116 (K): H 8.350 8.350 8.215 0.135 RESID 117 (K): N 118.433 118.433 119.014 -0.581 RESID 117 (K): HA 3.986 3.986 3.968 0.018 RESID 117 (K): C 179.380 179.380 179.065 0.315 RESID 117 (K): CA 59.605 59.605 59.810 -0.205 RESID 117 (K): CB 32.382 32.382 32.389 -0.007 RESID 117 (K): H 7.345 7.345 7.448 -0.103 RESID 118 (K): N 118.166 118.166 118.506 -0.340 RESID 118 (K): HA 3.939 3.939 3.959 -0.020 RESID 118 (K): C 178.088 178.088 179.017 -0.929 RESID 118 (K): CA 57.556 57.556 58.019 -0.463 RESID 118 (K): CB 31.140 31.140 31.840 -0.700 RESID 118 (K): H 8.130 8.130 7.993 0.137 RESID 119 (L): N 120.654 120.654 121.376 -0.722 RESID 119 (L): HA 3.784 3.784 3.939 -0.155 RESID 119 (L): C 177.567 177.567 178.084 -0.517 RESID 119 (L): CA 57.914 57.914 57.855 0.059 RESID 119 (L): CB 42.174 42.174 41.795 0.379 RESID 119 (L): H 8.592 8.592 7.885 0.707 RESID 120 (K): N 118.314 118.314 118.398 -0.084 RESID 120 (K): HA 3.545 3.545 3.512 0.033 RESID 120 (K): C 178.624 178.624 178.955 -0.331 RESID 120 (K): CA 60.290 60.290 59.676 0.614 RESID 120 (K): CB 31.764 31.764 31.907 -0.143 RESID 120 (K): H 7.753 7.753 7.510 0.243 RESID 121 (E): N 118.446 118.446 119.811 -1.365 RESID 121 (E): HA 4.006 4.006 4.012 -0.006 RESID 121 (E): C 178.744 178.744 178.644 0.100 RESID 121 (E): CA 59.539 59.539 59.320 0.219 RESID 121 (E): CB 29.363 29.363 29.514 -0.151 RESID 121 (E): H 7.777 7.777 8.181 -0.404 RESID 122 (A): N 121.333 121.333 121.840 -0.507 RESID 122 (A): HA 3.956 3.956 4.012 -0.056 RESID 122 (A): C 179.973 179.973 179.711 0.262 RESID 122 (A): CA 54.960 54.960 54.711 0.249 RESID 122 (A): CB 18.428 18.428 18.401 0.027 RESID 122 (A): H 8.229 8.229 7.681 0.548 RESID 123 (L): N 118.790 118.790 118.768 0.022 RESID 123 (L): HA 3.780 3.780 3.986 -0.206 RESID 123 (L): C 179.703 179.703 179.029 0.674 RESID 123 (L): CA 57.889 57.889 57.294 0.595 RESID 123 (L): CB 40.852 40.852 41.752 -0.900 RESID 123 (L): H 8.177 8.177 7.803 0.374 RESID 124 (E): N 120.881 120.881 117.860 3.021 RESID 124 (E): HA 4.144 4.144 4.175 -0.031 RESID 124 (E): C 179.732 179.732 178.503 1.229 RESID 124 (E): CA 59.439 59.439 58.584 0.855 RESID 124 (E): CB 29.520 29.520 29.697 -0.177 RESID 124 (E): H 8.393 8.393 7.861 0.532 RESID 125 (K): N 119.526 119.526 116.536 2.990 RESID 125 (K): HA 4.259 4.259 4.263 -0.004 RESID 125 (K): C 177.862 177.862 177.577 0.285 RESID 125 (K): CA 57.945 57.945 56.939 1.006 RESID 125 (K): CB 32.357 32.357 32.406 -0.049 RESID 125 (K): H 8.290 8.290 8.108 0.182 RESID 126 (S): N 114.103 114.103 111.010 3.093 RESID 126 (S): HA 4.385 4.385 4.524 -0.139 RESID 126 (S): C 174.460 174.460 175.359 -0.899 RESID 126 (S): CA 59.611 59.611 59.260 0.351 RESID 126 (S): CB 63.479 63.479 65.168 -1.689 RESID 126 (S): H 7.702 7.702 7.536 0.166 RESID 127 (G): N 108.584 108.584 109.878 -1.294 RESID 127 (G): C 174.103 174.103 174.111 -0.008 RESID 127 (G): CA 45.437 45.437 45.025 0.412 RESID 127 (G): H 7.933 7.933 7.782 0.151 RESID 128 (S): N 115.990 115.990 121.470 -5.480 RESID 128 (S): HA 4.590 4.590 4.464 0.126 RESID 128 (S): C 174.412 174.412 174.219 0.193 RESID 128 (S): CA 57.986 57.986 59.541 -1.555 RESID 128 (S): CB 63.336 63.336 62.221 1.115 RESID 128 (S): H 8.091 8.091 8.023 0.068 RESID 129 (L): N 125.492 125.492 125.977 -0.485 RESID 129 (L): HA 4.441 4.441 4.333 0.108 RESID 129 (L): C 177.084 177.084 176.957 0.127 RESID 129 (L): CA 54.876 54.876 54.881 -0.005 RESID 129 (L): CB 42.309 42.309 42.644 -0.335 RESID 129 (L): H 8.262 8.262 7.807 0.455 RESID 130 (E): N 121.006 121.006 120.759 0.247 RESID 130 (E): HA 3.975 3.975 4.073 -0.098 RESID 130 (E): C 176.435 176.435 176.354 0.081 RESID 130 (E): CA 56.812 56.812 56.022 0.790 RESID 130 (E): CB 30.279 30.279 30.515 -0.236 RESID 130 (E): H 8.398 8.398 8.296 0.102 RESID 131 (H): HA 4.591 4.591 4.366 0.225 RESID 131 (H): C 174.179 174.179 175.799 -1.620 RESID 131 (H): CA 56.149 56.149 56.742 -0.593 RESID 131 (H): CB 30.831 30.831 28.735 2.096 RESID 132 (H): N 125.794 125.794 121.969 3.825 RESID 132 (H): HA 4.416 4.416 3.946 0.470 RESID 132 (H): C 179.523 179.523 173.930 5.593 RESID 132 (H): CA 57.516 57.516 58.287 -0.771 RESID 132 (H): CB 31.008 31.008 29.271 1.737 RESID 132 (H): H 7.935 7.935 8.495 -0.560 N HA C CA CB H RESID 3 (V): 4.329 0.242 -0.915 -1.273 -0.082 -0.601 RESID 4 (V): -1.107 0.020 -2.055 -0.900 1.195 0.344 RESID 5 (I): -1.980 0.278 -0.610 -1.038 0.453 -0.255 RESID 6 (L): -0.570 0.427 -1.144 -0.438 2.406 0.386 RESID 7 (V): -3.348 0.201 -1.026 -1.067 0.446 -0.400 RESID 8 (L): -0.675 0.176 -1.140 -0.289 1.282 0.408 RESID 9 (T): -0.483 -0.263 -1.889 0.639 -1.038 -0.693 RESID 10 (G): -1.286 ----- -0.599 -0.158 ----- -0.664 RESID 11 (D): 1.735 0.163 0.705 -0.465 0.267 0.257 RESID 12 (E): ----- 0.043 0.122 -0.719 -0.479 ----- RESID 13 (R): 2.701 0.161 0.913 -0.115 -0.889 0.299 RESID 14 (I): 0.810 -0.463 -0.139 1.042 -0.730 0.543 RESID 15 (A): -0.445 -0.007 -0.207 1.057 0.037 0.051 RESID 16 (E): -0.149 0.283 -0.291 -0.851 -0.212 -0.440 RESID 17 (E): 0.507 -0.056 0.918 0.716 0.007 0.366 RESID 18 (L): -0.582 -0.083 -0.753 0.534 -0.627 0.763 RESID 19 (R): 1.830 -0.501 0.348 1.623 -0.508 0.631 RESID 20 (K): 0.045 -0.125 0.327 0.236 0.350 0.230 RESID 21 (E): 0.242 0.000 0.254 -0.328 -0.100 -0.064 RESID 22 (V): 0.602 -0.194 -1.810 0.007 -0.241 0.602 RESID 23 (Q): 0.240 -0.056 0.118 0.319 0.080 -0.120 RESID 24 (K): 0.081 -0.157 -0.620 0.716 0.131 -0.049 RESID 25 (H): 1.220 -0.092 1.882 0.359 0.067 -0.099 RESID 26 (D): -1.509 -0.393 -0.841 -0.165 -1.159 0.113 RESID 27 (P): ----- -0.081 0.222 0.292 -0.069 ----- RESID 28 (N): -1.215 -0.065 -0.693 0.133 -0.018 0.500 RESID 29 (V): -1.117 -0.088 -0.800 0.275 0.733 -0.114 RESID 30 (K): 2.632 0.110 -0.806 -0.691 -0.691 0.837 RESID 31 (T): -1.192 0.449 0.392 -2.054 0.825 -0.242 RESID 32 (V): -2.205 0.248 -0.683 -0.307 0.013 0.401 RESID 33 (P): ----- 0.066 0.445 -0.237 0.588 ----- RESID 34 (T): 5.184 -0.127 1.349 -0.089 -0.811 0.752 RESID 35 (K): ----- 0.058 -0.923 0.198 0.121 ----- RESID 36 (D): -0.195 0.178 0.977 -0.437 1.363 -0.083 RESID 37 (K): ----- -0.007 0.321 0.381 0.251 ----- RESID 38 (E): 1.260 0.047 -0.630 -0.716 0.141 0.309 RESID 39 (K): -1.886 0.426 -1.256 -1.778 0.806 -0.018 RESID 40 (V): -1.544 -0.111 -0.477 0.632 0.310 -0.467 RESID 41 (K): 0.202 -0.139 -0.104 1.622 -0.527 0.600 RESID 42 (E): 1.513 0.006 0.479 0.208 0.514 0.467 RESID 43 (E): -0.726 0.135 0.840 -0.050 -0.639 0.527 RESID 44 (I): 3.101 0.013 -0.893 0.071 -0.333 0.796 RESID 45 (E): -0.204 -0.113 -0.055 -0.113 -0.317 -0.275 RESID 46 (K): -0.684 -0.075 -0.169 0.825 0.369 0.395 RESID 47 (A): 0.143 0.103 1.159 0.192 -0.670 0.086 RESID 48 (R): 0.134 0.064 1.586 0.215 -0.798 0.594 RESID 49 (K): 0.772 -0.057 -0.429 0.523 0.779 0.526 RESID 50 (Q): -0.228 0.037 0.182 0.356 0.708 0.234 RESID 51 (G): 1.775 ----- 0.358 1.007 ----- 0.632 RESID 52 (R): 0.245 0.160 -1.078 0.353 1.053 0.015 RESID 53 (P): ----- 0.230 -1.769 -0.772 -0.138 ----- RESID 54 (I): -4.098 0.318 -1.375 -1.046 -0.012 -0.630 RESID 55 (V): -2.885 0.362 -0.640 -1.071 0.593 -0.428 RESID 56 (V): 1.771 0.041 -0.129 -0.420 -0.933 0.628 RESID 57 (F): -0.216 -0.387 0.023 2.145 -0.742 -0.331 RESID 58 (V): 1.784 -0.214 -0.351 1.243 -0.843 0.140 RESID 59 (R): 4.575 -0.261 -0.891 -0.211 -0.655 0.052 RESID 60 (G): -0.792 ----- -0.465 0.020 ----- -0.431 RESID 61 (G): 3.149 ----- -0.335 0.520 ----- -0.492 RESID 62 (D): 0.701 0.166 0.539 -1.423 -1.007 0.532 RESID 63 (D): 1.344 -0.081 0.997 0.120 0.828 -0.132 RESID 64 (E): 0.242 -0.045 -0.048 0.565 -0.422 0.173 RESID 65 (R): 0.566 -0.008 -0.091 1.113 1.044 0.132 RESID 66 (A): -2.999 -0.180 -0.824 0.127 0.187 -0.316 RESID 67 (K): 1.061 -0.083 -0.157 0.050 0.114 0.027 RESID 68 (D): -0.888 -0.142 0.563 -0.401 0.609 0.446 RESID 69 (I): -1.115 -0.104 -0.916 0.118 0.055 0.214 RESID 70 (A): 0.029 -0.051 -0.299 0.530 0.713 0.058 RESID 71 (E): -3.471 -0.031 0.492 0.503 -0.321 0.584 RESID 72 (Y): 0.931 -0.021 -0.107 0.250 -0.270 0.129 RESID 73 (A): -1.237 -0.189 -0.450 -0.055 0.339 0.451 RESID 74 (Q): -0.526 0.107 2.815 1.150 0.837 0.275 RESID 75 (K): 2.813 0.061 -0.201 0.357 -0.438 0.896 RESID 76 (E): 1.003 -0.004 -0.882 -0.412 0.746 0.032 RESID 77 (G): -1.019 ----- 0.956 -0.278 ----- 0.177 RESID 78 (L): 2.102 -0.296 -0.099 1.184 -1.062 0.406 RESID 79 (R): -3.488 0.113 -0.334 -0.555 0.189 -0.082 RESID 80 (V): -2.981 0.181 0.558 -0.102 1.275 -0.170 RESID 81 (I): -0.490 -0.080 -0.716 0.376 0.322 0.071 RESID 82 (V): -2.220 0.251 -0.812 -1.081 1.356 0.419 RESID 83 (I): -1.967 0.022 -1.620 -0.348 1.032 0.787 RESID 84 (I): -2.698 -0.093 -0.534 0.142 1.771 -0.127 RESID 85 (V): -1.816 0.263 1.749 -1.447 0.299 -0.165 RESID 86 (S): 1.291 -0.354 -1.430 1.535 -1.309 0.010 RESID 87 (Q): -2.178 0.214 -0.053 -0.580 0.113 -0.275 RESID 88 (D): -1.315 -0.025 -0.479 -1.745 -0.025 0.894 RESID 89 (E): 0.952 0.028 0.334 -0.333 0.029 -0.022 RESID 90 (E): 0.657 0.144 0.026 -0.404 0.048 -0.315 RESID 91 (A): 0.715 -0.053 2.141 0.284 -0.091 -0.476 RESID 92 (L): 0.046 0.146 -1.335 -0.057 0.634 0.154 RESID 93 (R): 0.649 0.008 -0.073 -0.359 0.140 0.209 RESID 94 (K): -0.741 -0.028 0.100 -0.504 0.207 0.184 RESID 95 (G): 1.025 ----- -0.461 0.535 ----- 0.605 RESID 96 (Y): -2.213 -0.077 -1.209 0.110 0.025 0.365 RESID 97 (E): 0.886 0.089 0.032 0.263 0.199 0.049 RESID 98 (D): -2.672 -0.034 -0.358 0.157 1.069 0.399 RESID 99 (K): -1.836 -0.072 -1.062 -0.269 0.008 0.037 RESID 100 (K): 1.053 -0.102 1.780 -0.500 -0.780 0.938 RESID 101 (K): 0.322 0.080 -0.572 -0.109 0.028 0.122 RESID 102 (K): 0.949 -0.070 0.368 0.243 -0.482 -0.160 RESID 103 (G): -0.521 ----- -0.112 0.265 ----- 0.739 RESID 104 (Y): 0.513 0.349 -0.216 -0.524 -1.936 -0.599 RESID 105 (D): -2.393 0.114 -0.498 -0.685 0.958 -0.520 RESID 106 (V): -0.473 0.346 -1.728 -0.799 1.443 -0.027 RESID 107 (Y): 0.563 0.055 -0.101 -0.369 0.039 0.079 RESID 108 (T): -3.767 0.236 0.432 -0.813 0.704 0.326 RESID 109 (S): -6.319 -0.458 -2.293 1.614 1.642 -0.277 RESID 110 (R): -3.328 0.356 0.169 -1.591 0.648 0.480 RESID 111 (N): -2.267 -0.140 0.084 -0.970 -0.514 -0.088 RESID 112 (E): -0.803 -0.201 -0.976 0.590 1.187 0.489 RESID 113 (D): 2.154 0.060 0.634 0.165 0.761 -0.434 RESID 114 (E): -0.412 0.048 0.492 0.413 1.061 0.785 RESID 115 (A): -0.807 0.021 -0.268 -0.026 1.603 0.314 RESID 116 (K): -1.440 -0.422 -0.111 1.474 0.508 0.135 RESID 117 (K): -0.581 0.018 0.315 -0.205 -0.007 -0.103 RESID 118 (K): -0.340 -0.020 -0.929 -0.463 -0.700 0.137 RESID 119 (L): -0.722 -0.155 -0.517 0.059 0.379 0.707 RESID 120 (K): -0.084 0.033 -0.331 0.614 -0.143 0.243 RESID 121 (E): -1.365 -0.006 0.100 0.219 -0.151 -0.404 RESID 122 (A): -0.507 -0.056 0.262 0.249 0.027 0.548 RESID 123 (L): 0.022 -0.206 0.674 0.595 -0.900 0.374 RESID 124 (E): 3.021 -0.031 1.229 0.855 -0.177 0.532 RESID 125 (K): 2.990 -0.004 0.285 1.006 -0.049 0.182 RESID 126 (S): 3.093 -0.139 -0.899 0.351 -1.689 0.166 RESID 127 (G): -1.294 ----- -0.008 0.412 ----- 0.151 RESID 128 (S): -5.480 0.126 0.193 -1.555 1.115 0.068 RESID 129 (L): -0.485 0.108 0.127 -0.005 -0.335 0.455 RESID 130 (E): 0.247 -0.098 0.081 0.790 -0.236 0.102 RESID 131 (H): ----- 0.225 -1.620 -0.593 2.096 ----- RESID 132 (H): 3.825 0.470 5.593 -0.771 1.737 -0.560 DATA CS_STAT_INFO N RMS: 1.961 ppm Count: 124 Average Difference: 0.167 +/- 1.962 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 140 Average Difference: -0.032 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 131 Average Difference: 0.118 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 0.752 ppm Count: 131 Average Difference: 0.003 +/- 0.755 ppm DATA CS_STAT_INFO CB RMS: 0.788 ppm Count: 122 Average Difference: -0.153 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 124 Average Difference: -0.154 +/- 0.398 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 110.394 -1.052 RESID 2 (G): C 172.736 172.736 172.924 -0.188 RESID 2 (G): CA 45.656 45.656 44.815 0.841 RESID 2 (G): H 8.632 8.632 8.468 0.164 RESID 3 (V): N 123.457 123.457 123.514 -0.057 RESID 3 (V): HA 4.981 4.981 4.455 0.526 RESID 3 (V): C 173.780 173.780 174.474 -0.694 RESID 3 (V): CA 60.350 60.350 61.177 -0.827 RESID 3 (V): CB 36.113 36.113 35.457 0.656 RESID 3 (V): H 7.516 7.516 7.655 -0.139 RESID 4 (V): N 125.375 125.375 126.672 -1.297 RESID 4 (V): HA 4.531 4.531 4.509 0.022 RESID 4 (V): C 173.185 173.185 174.993 -1.808 RESID 4 (V): CA 60.501 60.501 60.623 -0.122 RESID 4 (V): CB 33.795 33.795 32.222 1.573 RESID 4 (V): H 8.810 8.810 8.587 0.223 RESID 5 (I): N 127.180 127.180 129.575 -2.395 RESID 5 (I): HA 4.869 4.869 4.607 0.262 RESID 5 (I): C 174.303 174.303 174.782 -0.479 RESID 5 (I): CA 59.410 59.410 60.057 -0.647 RESID 5 (I): CB 38.643 38.643 38.210 0.433 RESID 5 (I): H 8.800 8.800 9.059 -0.259 RESID 6 (L): N 129.025 129.025 129.366 -0.341 RESID 6 (L): HA 5.013 5.013 4.997 0.016 RESID 6 (L): C 174.847 174.847 176.338 -1.491 RESID 6 (L): CA 53.468 53.468 53.655 -0.187 RESID 6 (L): CB 44.293 44.293 42.268 2.025 RESID 6 (L): H 9.424 9.424 9.049 0.375 RESID 7 (V): N 123.364 123.364 126.268 -2.904 RESID 7 (V): HA 4.657 4.657 4.432 0.225 RESID 7 (V): C 174.210 174.210 175.532 -1.322 RESID 7 (V): CA 60.827 60.827 60.992 -0.165 RESID 7 (V): CB 32.253 32.253 31.066 1.187 RESID 7 (V): H 8.653 8.653 8.901 -0.248 RESID 8 (L): N 130.560 130.560 131.901 -1.341 RESID 8 (L): HA 5.296 5.296 4.880 0.416 RESID 8 (L): C 175.744 175.744 176.846 -1.102 RESID 8 (L): CA 53.886 53.886 54.381 -0.495 RESID 8 (L): CB 42.496 42.496 41.370 1.126 RESID 8 (L): H 9.069 9.069 8.709 0.360 RESID 9 (T): N 112.810 112.810 114.815 -2.005 RESID 9 (T): HA 4.959 4.959 5.215 -0.256 RESID 9 (T): C 174.213 174.213 176.260 -2.047 RESID 9 (T): CA 59.948 59.948 59.668 0.280 RESID 9 (T): CB 70.756 70.756 71.046 -0.290 RESID 9 (T): H 8.028 8.028 8.570 -0.542 RESID 10 (G): N 107.740 107.740 111.518 -3.778 RESID 10 (G): C 173.064 173.064 173.791 -0.727 RESID 10 (G): CA 45.430 45.430 45.704 -0.274 RESID 10 (G): H 7.827 7.827 8.779 -0.952 RESID 11 (D): N 119.119 119.119 118.855 0.264 RESID 11 (D): HA 4.853 4.853 4.808 0.045 RESID 11 (D): C 176.118 176.118 176.280 -0.162 RESID 11 (D): CA 52.972 52.972 52.476 0.496 RESID 11 (D): CB 43.241 43.241 43.447 -0.206 RESID 11 (D): H 7.642 7.642 7.675 -0.033 RESID 12 (E): HA 4.100 4.100 4.078 0.022 RESID 12 (E): C 178.508 178.508 177.419 1.089 RESID 12 (E): CA 58.464 58.464 58.663 -0.199 RESID 12 (E): CB 29.333 29.333 29.545 -0.212 RESID 13 (R): N 121.589 121.589 117.994 3.595 RESID 13 (R): HA 4.137 4.137 4.172 -0.035 RESID 13 (R): C 179.625 179.625 178.412 1.213 RESID 13 (R): CA 59.418 59.418 56.764 2.655 RESID 13 (R): CB 29.355 29.355 29.797 -0.442 RESID 13 (R): H 8.593 8.593 7.805 0.788 RESID 14 (I): N 119.911 119.911 120.514 -0.603 RESID 14 (I): HA 3.650 3.650 3.739 -0.089 RESID 14 (I): C 177.727 177.727 177.575 0.152 RESID 14 (I): CA 65.158 65.158 65.115 0.042 RESID 14 (I): CB 37.339 37.339 37.530 -0.191 RESID 14 (I): H 7.823 7.823 7.752 0.071 RESID 15 (A): N 121.015 121.015 121.202 -0.187 RESID 15 (A): HA 3.719 3.719 3.765 -0.046 RESID 15 (A): C 178.994 178.994 179.226 -0.232 RESID 15 (A): CA 55.890 55.890 55.153 0.737 RESID 15 (A): CB 17.851 17.851 17.668 0.183 RESID 15 (A): H 7.610 7.610 7.588 0.022 RESID 16 (E): N 117.655 117.655 118.394 -0.739 RESID 16 (E): HA 4.134 4.134 3.857 0.277 RESID 16 (E): C 178.517 178.517 179.022 -0.505 RESID 16 (E): CA 58.279 58.279 59.200 -0.921 RESID 16 (E): CB 29.222 29.222 29.369 -0.147 RESID 16 (E): H 7.808 7.808 7.677 0.131 RESID 17 (E): N 119.648 119.648 119.260 0.388 RESID 17 (E): HA 4.054 4.054 4.099 -0.045 RESID 17 (E): C 180.213 180.213 179.231 0.982 RESID 17 (E): CA 59.234 59.234 58.513 0.721 RESID 17 (E): CB 29.152 29.152 29.400 -0.248 RESID 17 (E): H 8.002 8.002 7.660 0.342 RESID 18 (L): N 119.118 119.118 119.757 -0.639 RESID 18 (L): HA 4.100 4.100 4.101 -0.001 RESID 18 (L): C 178.233 178.233 178.871 -0.638 RESID 18 (L): CA 57.806 57.806 57.321 0.485 RESID 18 (L): CB 40.871 40.871 41.607 -0.736 RESID 18 (L): H 8.554 8.554 8.145 0.409 RESID 19 (R): N 122.158 122.158 119.755 2.403 RESID 19 (R): HA 3.815 3.815 4.162 -0.347 RESID 19 (R): C 178.686 178.686 178.279 0.407 RESID 19 (R): CA 60.916 60.916 59.995 0.921 RESID 19 (R): CB 29.339 29.339 29.939 -0.600 RESID 19 (R): H 8.274 8.274 7.868 0.406 RESID 20 (K): N 118.130 118.130 118.515 -0.385 RESID 20 (K): HA 3.935 3.935 4.026 -0.091 RESID 20 (K): C 179.078 179.078 178.899 0.179 RESID 20 (K): CA 59.753 59.753 59.773 -0.020 RESID 20 (K): CB 32.440 32.440 32.123 0.317 RESID 20 (K): H 7.977 7.977 7.426 0.551 RESID 21 (E): N 120.451 120.451 119.227 1.224 RESID 21 (E): HA 4.055 4.055 4.129 -0.074 RESID 21 (E): C 178.995 178.995 179.211 -0.216 RESID 21 (E): CA 59.103 59.103 58.907 0.196 RESID 21 (E): CB 29.163 29.163 29.152 0.011 RESID 21 (E): H 7.813 7.813 7.709 0.104 RESID 22 (V): N 119.654 119.654 120.356 -0.702 RESID 22 (V): HA 3.440 3.440 3.593 -0.153 RESID 22 (V): C 176.428 176.428 177.902 -1.474 RESID 22 (V): CA 67.121 67.121 66.780 0.341 RESID 22 (V): CB 31.452 31.452 31.523 -0.070 RESID 22 (V): H 8.146 8.146 7.920 0.226 RESID 23 (Q): N 116.884 116.884 117.070 -0.186 RESID 23 (Q): HA 3.952 3.952 4.110 -0.158 RESID 23 (Q): C 177.429 177.429 177.823 -0.394 RESID 23 (Q): CA 58.767 58.767 58.144 0.623 RESID 23 (Q): CB 28.551 28.551 28.330 0.221 RESID 23 (Q): H 7.588 7.588 7.739 -0.151 RESID 24 (K): N 116.529 116.529 116.642 -0.113 RESID 24 (K): HA 3.996 3.996 4.356 -0.360 RESID 24 (K): C 177.508 177.508 178.258 -0.750 RESID 24 (K): CA 58.414 58.414 56.779 1.635 RESID 24 (K): CB 32.917 32.917 32.612 0.305 RESID 24 (K): H 7.544 7.544 7.722 -0.178 RESID 25 (H): N 119.657 119.657 118.531 1.126 RESID 25 (H): HA 4.253 4.253 4.510 -0.257 RESID 25 (H): C 175.915 175.915 174.966 0.949 RESID 25 (H): CA 59.442 59.442 58.288 1.154 RESID 25 (H): CB 31.870 31.870 31.784 0.086 RESID 25 (H): H 7.809 7.809 7.845 -0.036 RESID 26 (D): N 113.221 113.221 115.512 -2.291 RESID 26 (D): HA 4.735 4.735 4.993 -0.258 RESID 26 (D): C 173.856 173.856 174.442 -0.586 RESID 26 (D): CA 51.670 51.670 52.637 -0.967 RESID 26 (D): CB 42.366 42.366 42.566 -0.200 RESID 26 (D): H 8.358 8.358 8.354 0.004 RESID 27 (P): HA 4.566 4.566 4.711 -0.145 RESID 27 (P): C 176.845 176.845 176.689 0.156 RESID 27 (P): CA 63.877 63.877 63.669 0.208 RESID 27 (P): CB 32.285 32.285 32.395 -0.110 RESID 28 (N): N 115.529 115.529 116.091 -0.562 RESID 28 (N): HA 4.672 4.672 4.631 0.041 RESID 28 (N): C 175.632 175.632 175.037 0.595 RESID 28 (N): CA 53.815 53.815 54.681 -0.866 RESID 28 (N): CB 39.094 39.094 38.585 0.509 RESID 28 (N): H 8.570 8.570 8.610 -0.040 RESID 29 (V): N 121.867 121.867 121.295 0.572 RESID 29 (V): HA 3.884 3.884 4.137 -0.253 RESID 29 (V): C 175.085 175.085 175.399 -0.314 RESID 29 (V): CA 63.175 63.175 62.961 0.214 RESID 29 (V): CB 31.998 31.998 31.531 0.467 RESID 29 (V): H 7.465 7.465 7.421 0.044 RESID 30 (K): N 130.242 130.242 127.938 2.304 RESID 30 (K): HA 4.434 4.434 4.350 0.084 RESID 30 (K): C 175.093 175.093 175.813 -0.720 RESID 30 (K): CA 55.373 55.373 56.683 -1.310 RESID 30 (K): CB 32.427 32.427 33.672 -1.245 RESID 30 (K): H 9.036 9.036 8.481 0.555 RESID 31 (T): N 113.173 113.173 113.868 -0.695 RESID 31 (T): HA 5.688 5.688 5.421 0.267 RESID 31 (T): C 174.708 174.708 174.230 0.478 RESID 31 (T): CA 58.537 58.537 60.211 -1.674 RESID 31 (T): CB 71.419 71.419 70.928 0.491 RESID 31 (T): H 8.185 8.185 8.138 0.047 RESID 32 (V): N 122.168 122.168 125.384 -3.216 RESID 32 (V): HA 4.895 4.895 4.685 0.210 RESID 32 (V): C 173.388 173.388 174.249 -0.861 RESID 32 (V): CA 58.733 58.733 58.824 -0.091 RESID 32 (V): CB 33.904 33.904 34.163 -0.259 RESID 32 (V): H 8.968 8.968 8.462 0.506 RESID 33 (P): HA 4.974 4.974 4.870 0.104 RESID 33 (P): C 177.848 177.848 177.571 0.277 RESID 33 (P): CA 62.342 62.342 62.632 -0.290 RESID 33 (P): CB 33.021 33.021 32.484 0.537 RESID 34 (T): N 114.266 114.266 110.141 4.125 RESID 34 (T): HA 4.118 4.118 4.053 0.065 RESID 34 (T): C 176.879 176.879 175.892 0.987 RESID 34 (T): CA 64.607 64.607 65.357 -0.750 RESID 34 (T): CB 68.311 68.311 68.964 -0.653 RESID 34 (T): H 9.033 9.033 8.285 0.748 RESID 35 (K): HA 4.245 4.245 4.155 0.090 RESID 35 (K): C 176.639 176.639 177.182 -0.543 RESID 35 (K): CA 58.134 58.134 58.290 -0.156 RESID 35 (K): CB 32.303 32.303 31.911 0.392 RESID 36 (D): N 120.993 120.993 121.075 -0.082 RESID 36 (D): HA 5.015 5.015 4.861 0.154 RESID 36 (D): C 176.202 176.202 175.917 0.285 RESID 36 (D): CA 53.436 53.436 53.187 0.249 RESID 36 (D): CB 41.110 41.110 40.295 0.815 RESID 36 (D): H 7.726 7.726 7.587 0.139 RESID 37 (K): HA 3.988 3.988 3.832 0.156 RESID 37 (K): C 177.948 177.948 178.097 -0.149 RESID 37 (K): CA 59.308 59.308 60.179 -0.871 RESID 37 (K): CB 32.848 32.848 32.518 0.330 RESID 38 (E): N 119.141 119.141 117.921 1.220 RESID 38 (E): HA 4.250 4.250 4.094 0.156 RESID 38 (E): C 178.054 178.054 178.624 -0.570 RESID 38 (E): CA 58.502 58.502 58.900 -0.398 RESID 38 (E): CB 29.207 29.207 29.117 0.090 RESID 38 (E): H 8.883 8.883 8.558 0.325 RESID 39 (K): N 118.440 118.440 120.043 -1.603 RESID 39 (K): HA 4.507 4.507 4.333 0.174 RESID 39 (K): C 177.126 177.126 178.480 -1.354 RESID 39 (K): CA 56.307 56.307 58.571 -2.264 RESID 39 (K): CB 32.424 32.424 32.001 0.423 RESID 39 (K): H 8.064 8.064 7.921 0.143 RESID 40 (V): N 118.130 118.130 119.714 -1.584 RESID 40 (V): HA 3.395 3.395 3.603 -0.208 RESID 40 (V): C 176.934 176.934 177.715 -0.781 RESID 40 (V): CA 67.621 67.621 66.717 0.904 RESID 40 (V): CB 31.655 31.655 30.871 0.784 RESID 40 (V): H 7.308 7.308 8.189 -0.881 RESID 41 (K): N 118.555 118.555 119.597 -1.042 RESID 41 (K): HA 3.643 3.643 3.898 -0.255 RESID 41 (K): C 178.363 178.363 178.840 -0.477 RESID 41 (K): CA 61.287 61.287 59.672 1.615 RESID 41 (K): CB 31.454 31.454 31.998 -0.544 RESID 41 (K): H 8.150 8.150 7.656 0.494 RESID 42 (E): N 119.454 119.454 118.588 0.866 RESID 42 (E): HA 4.098 4.098 4.046 0.052 RESID 42 (E): C 179.552 179.552 178.994 0.558 RESID 42 (E): CA 59.256 59.256 59.346 -0.090 RESID 42 (E): CB 29.594 29.594 29.586 0.008 RESID 42 (E): H 8.067 8.067 7.618 0.449 RESID 43 (E): N 118.427 118.427 118.921 -0.494 RESID 43 (E): HA 4.295 4.295 4.141 0.154 RESID 43 (E): C 180.076 180.076 179.186 0.890 RESID 43 (E): CA 58.455 58.455 58.263 0.192 RESID 43 (E): CB 28.645 28.645 28.916 -0.271 RESID 43 (E): H 8.189 8.189 7.886 0.303 RESID 44 (I): N 122.905 122.905 120.294 2.611 RESID 44 (I): HA 3.635 3.635 3.611 0.024 RESID 44 (I): C 176.828 176.828 177.783 -0.955 RESID 44 (I): CA 66.397 66.397 66.013 0.384 RESID 44 (I): CB 37.539 37.539 37.784 -0.245 RESID 44 (I): H 8.734 8.734 8.135 0.599 RESID 45 (E): N 120.098 120.098 119.935 0.163 RESID 45 (E): HA 4.139 4.139 4.033 0.106 RESID 45 (E): C 178.930 178.930 178.762 0.168 RESID 45 (E): CA 59.489 59.489 59.312 0.177 RESID 45 (E): CB 29.148 29.148 29.443 -0.295 RESID 45 (E): H 8.099 8.099 8.041 0.058 RESID 46 (K): N 118.360 118.360 119.059 -0.699 RESID 46 (K): HA 4.009 4.009 4.137 -0.128 RESID 46 (K): C 178.775 178.775 178.908 -0.133 RESID 46 (K): CA 59.902 59.902 58.878 1.024 RESID 46 (K): CB 32.702 32.702 32.373 0.329 RESID 46 (K): H 7.854 7.854 7.589 0.265 RESID 47 (A): N 122.551 122.551 122.686 -0.135 RESID 47 (A): HA 4.128 4.128 4.065 0.063 RESID 47 (A): C 180.095 180.095 179.207 0.888 RESID 47 (A): CA 55.403 55.403 55.054 0.348 RESID 47 (A): CB 17.705 17.705 18.407 -0.702 RESID 47 (A): H 8.135 8.135 8.350 -0.215 RESID 48 (R): N 118.945 118.945 118.323 0.622 RESID 48 (R): HA 4.057 4.057 4.005 0.052 RESID 48 (R): C 179.960 179.960 179.094 0.866 RESID 48 (R): CA 59.287 59.287 59.319 -0.032 RESID 48 (R): CB 29.452 29.452 30.120 -0.668 RESID 48 (R): H 8.655 8.655 7.764 0.891 RESID 49 (K): N 119.557 119.557 119.434 0.123 RESID 49 (K): HA 4.057 4.057 4.115 -0.058 RESID 49 (K): C 178.288 178.288 178.484 -0.196 RESID 49 (K): CA 58.970 58.970 58.607 0.363 RESID 49 (K): CB 32.653 32.653 32.233 0.420 RESID 49 (K): H 8.058 8.058 7.620 0.438 RESID 50 (Q): N 115.215 115.215 115.115 0.100 RESID 50 (Q): HA 4.377 4.377 4.404 -0.027 RESID 50 (Q): C 176.439 176.439 176.485 -0.046 RESID 50 (Q): CA 55.973 55.973 55.102 0.870 RESID 50 (Q): CB 29.808 29.808 29.120 0.688 RESID 50 (Q): H 7.938 7.938 7.719 0.219 RESID 51 (G): N 109.413 109.413 108.448 0.965 RESID 51 (G): C 174.570 174.570 173.966 0.604 RESID 51 (G): CA 46.595 46.595 45.732 0.863 RESID 51 (G): H 8.070 8.070 7.808 0.262 RESID 52 (R): N 119.414 119.414 118.546 0.868 RESID 52 (R): HA 4.902 4.902 4.785 0.117 RESID 52 (R): C 173.093 173.093 173.985 -0.892 RESID 52 (R): CA 52.977 52.977 52.980 -0.003 RESID 52 (R): CB 32.410 32.410 32.593 -0.183 RESID 52 (R): H 7.950 7.950 8.076 -0.126 RESID 53 (P): HA 5.074 5.074 4.969 0.105 RESID 53 (P): C 174.179 174.179 175.890 -1.711 RESID 53 (P): CA 61.977 61.977 62.586 -0.609 RESID 53 (P): CB 32.534 32.534 32.935 -0.402 RESID 54 (I): N 115.161 115.161 117.521 -2.360 RESID 54 (I): HA 4.958 4.958 4.573 0.385 RESID 54 (I): C 172.097 172.097 173.384 -1.287 RESID 54 (I): CA 58.773 58.773 60.411 -1.638 RESID 54 (I): CB 41.735 41.735 41.663 0.072 RESID 54 (I): H 7.718 7.718 8.234 -0.516 RESID 55 (V): N 126.019 126.019 129.370 -3.351 RESID 55 (V): HA 4.880 4.880 4.513 0.367 RESID 55 (V): C 173.844 173.844 174.658 -0.814 RESID 55 (V): CA 60.293 60.293 61.161 -0.868 RESID 55 (V): CB 33.268 33.268 32.176 1.092 RESID 55 (V): H 8.352 8.352 8.763 -0.411 RESID 56 (V): N 127.584 127.584 128.389 -0.805 RESID 56 (V): HA 4.441 4.441 4.364 0.077 RESID 56 (V): C 173.968 173.968 174.932 -0.964 RESID 56 (V): CA 60.543 60.543 61.297 -0.754 RESID 56 (V): CB 34.380 34.380 32.651 1.729 RESID 56 (V): H 9.291 9.291 8.729 0.562 RESID 57 (F): N 125.432 125.432 128.010 -2.578 RESID 57 (F): HA 4.930 4.930 4.965 -0.035 RESID 57 (F): C 174.987 174.987 175.009 -0.022 RESID 57 (F): CA 58.208 58.208 57.308 0.900 RESID 57 (F): CB 39.886 39.886 39.101 0.785 RESID 57 (F): H 8.585 8.585 8.673 -0.088 RESID 58 (V): N 123.763 123.763 122.617 1.146 RESID 58 (V): HA 4.202 4.202 4.316 -0.114 RESID 58 (V): C 174.791 174.791 175.412 -0.621 RESID 58 (V): CA 60.881 60.881 60.193 0.688 RESID 58 (V): CB 34.712 34.712 34.262 0.450 RESID 58 (V): H 9.008 9.008 8.571 0.437 RESID 59 (R): N 127.924 127.924 123.551 4.373 RESID 59 (R): HA 4.582 4.582 4.708 -0.126 RESID 59 (R): C 177.755 177.755 177.204 0.551 RESID 59 (R): CA 56.538 56.538 55.735 0.803 RESID 59 (R): CB 30.513 30.513 31.976 -1.463 RESID 59 (R): H 8.820 8.820 8.749 0.071 RESID 60 (G): N 110.441 110.441 111.593 -1.152 RESID 60 (G): C 174.818 174.818 174.139 0.679 RESID 60 (G): CA 46.988 46.988 45.629 1.359 RESID 60 (G): H 8.200 8.200 8.450 -0.250 RESID 61 (G): N 109.411 109.411 114.534 -5.123 RESID 61 (G): C 174.550 174.550 174.869 -0.319 RESID 61 (G): CA 45.431 45.431 45.696 -0.265 RESID 61 (G): H 7.995 7.995 7.887 0.108 RESID 62 (D): N 122.920 122.920 124.236 -1.316 RESID 62 (D): HA 5.021 5.021 4.884 0.137 RESID 62 (D): C 176.247 176.247 175.317 0.930 RESID 62 (D): CA 52.527 52.527 54.002 -1.475 RESID 62 (D): CB 39.815 39.815 39.873 -0.058 RESID 62 (D): H 8.090 8.090 8.014 0.076 RESID 63 (D): N 121.058 121.058 121.319 -0.261 RESID 63 (D): HA 4.266 4.266 4.330 -0.064 RESID 63 (D): C 178.418 178.418 177.380 1.038 RESID 63 (D): CA 57.341 57.341 57.195 0.146 RESID 63 (D): CB 41.572 41.572 41.560 0.012 RESID 63 (D): H 8.023 8.023 7.773 0.250 RESID 64 (E): N 119.564 119.564 119.992 -0.428 RESID 64 (E): HA 4.051 4.051 3.968 0.083 RESID 64 (E): C 178.321 178.321 178.747 -0.426 RESID 64 (E): CA 59.382 59.382 59.934 -0.552 RESID 64 (E): CB 29.044 29.044 29.753 -0.709 RESID 64 (E): H 8.760 8.760 8.571 0.189 RESID 65 (R): N 119.839 119.839 117.809 2.030 RESID 65 (R): HA 4.196 4.196 4.289 -0.093 RESID 65 (R): C 178.305 178.305 178.620 -0.315 RESID 65 (R): CA 59.052 59.052 58.672 0.380 RESID 65 (R): CB 30.637 30.637 29.651 0.986 RESID 65 (R): H 7.643 7.643 8.359 -0.716 RESID 66 (A): N 118.984 118.984 122.305 -3.321 RESID 66 (A): HA 3.866 3.866 4.044 -0.178 RESID 66 (A): C 178.638 178.638 179.436 -0.798 RESID 66 (A): CA 55.466 55.466 55.234 0.232 RESID 66 (A): CB 18.361 18.361 18.268 0.093 RESID 66 (A): H 7.782 7.782 8.079 -0.297 RESID 67 (K): N 117.711 117.711 116.932 0.779 RESID 67 (K): HA 4.019 4.019 4.144 -0.125 RESID 67 (K): C 178.363 178.363 178.968 -0.605 RESID 67 (K): CA 59.573 59.573 59.214 0.359 RESID 67 (K): CB 32.224 32.224 32.104 0.120 RESID 67 (K): H 8.010 8.010 7.786 0.224 RESID 68 (D): N 119.581 119.581 121.318 -1.737 RESID 68 (D): HA 4.414 4.414 4.468 -0.054 RESID 68 (D): C 179.235 179.235 178.456 0.779 RESID 68 (D): CA 57.494 57.494 57.467 0.027 RESID 68 (D): CB 41.387 41.387 40.894 0.493 RESID 68 (D): H 7.999 7.999 7.621 0.378 RESID 69 (I): N 119.307 119.307 120.059 -0.752 RESID 69 (I): HA 3.593 3.593 3.733 -0.140 RESID 69 (I): C 176.927 176.927 177.954 -1.027 RESID 69 (I): CA 65.226 65.226 65.068 0.158 RESID 69 (I): CB 37.863 37.863 37.757 0.106 RESID 69 (I): H 8.283 8.283 8.231 0.052 RESID 70 (A): N 121.395 121.395 121.564 -0.169 RESID 70 (A): HA 3.732 3.732 3.681 0.051 RESID 70 (A): C 178.770 178.770 178.948 -0.178 RESID 70 (A): CA 55.541 55.541 55.018 0.523 RESID 70 (A): CB 18.144 18.144 17.401 0.743 RESID 70 (A): H 8.200 8.200 7.788 0.412 RESID 71 (E): N 116.210 116.210 120.342 -4.132 RESID 71 (E): HA 4.146 4.146 4.196 -0.050 RESID 71 (E): C 179.215 179.215 178.821 0.394 RESID 71 (E): CA 59.433 59.433 59.131 0.302 RESID 71 (E): CB 29.584 29.584 29.895 -0.311 RESID 71 (E): H 8.402 8.402 7.774 0.628 RESID 72 (Y): N 121.372 121.372 120.389 0.983 RESID 72 (Y): HA 4.202 4.202 4.164 0.038 RESID 72 (Y): C 176.699 176.699 177.156 -0.457 RESID 72 (Y): CA 61.306 61.306 61.212 0.094 RESID 72 (Y): CB 38.239 38.239 38.405 -0.166 RESID 72 (Y): H 8.031 8.031 8.190 -0.159 RESID 73 (A): N 119.994 119.994 121.488 -1.494 RESID 73 (A): HA 3.611 3.611 3.715 -0.104 RESID 73 (A): C 178.786 178.786 178.985 -0.199 RESID 73 (A): CA 55.171 55.171 55.431 -0.260 RESID 73 (A): CB 18.501 18.501 17.971 0.530 RESID 73 (A): H 8.588 8.588 8.276 0.312 RESID 74 (Q): N 116.775 116.775 118.100 -1.325 RESID 74 (Q): HA 4.307 4.307 4.269 0.038 RESID 74 (Q): C 180.672 180.672 178.055 2.617 RESID 74 (Q): CA 59.176 59.176 58.112 1.064 RESID 74 (Q): CB 29.197 29.197 28.975 0.222 RESID 74 (Q): H 8.382 8.382 7.995 0.387 RESID 75 (K): N 122.969 122.969 119.161 3.808 RESID 75 (K): HA 4.056 4.056 4.033 0.023 RESID 75 (K): C 178.547 178.547 178.338 0.209 RESID 75 (K): CA 59.227 59.227 58.319 0.908 RESID 75 (K): CB 31.763 31.763 32.183 -0.420 RESID 75 (K): H 8.248 8.248 7.800 0.448 RESID 76 (E): N 117.058 117.058 115.235 1.823 RESID 76 (E): HA 4.095 4.095 4.191 -0.096 RESID 76 (E): C 176.070 176.070 176.482 -0.412 RESID 76 (E): CA 55.858 55.858 56.076 -0.218 RESID 76 (E): CB 29.798 29.798 29.913 -0.115 RESID 76 (E): H 7.522 7.522 7.631 -0.109 RESID 77 (G): N 106.537 106.537 106.695 -0.158 RESID 77 (G): C 174.570 174.570 174.486 0.084 RESID 77 (G): CA 45.479 45.479 45.474 0.005 RESID 77 (G): H 7.797 7.797 7.576 0.221 RESID 78 (L): N 121.257 121.257 119.426 1.831 RESID 78 (L): HA 4.406 4.406 4.426 -0.020 RESID 78 (L): C 176.139 176.139 177.022 -0.883 RESID 78 (L): CA 54.304 54.304 53.947 0.357 RESID 78 (L): CB 42.112 42.112 42.869 -0.757 RESID 78 (L): H 8.008 8.008 7.497 0.511 RESID 79 (R): N 121.135 121.135 120.898 0.237 RESID 79 (R): HA 4.404 4.404 4.334 0.070 RESID 79 (R): C 174.598 174.598 174.953 -0.355 RESID 79 (R): CA 55.884 55.884 56.217 -0.333 RESID 79 (R): CB 31.367 31.367 30.668 0.699 RESID 79 (R): H 8.062 8.062 8.438 -0.376 RESID 80 (V): N 123.517 123.517 124.496 -0.979 RESID 80 (V): HA 4.765 4.765 4.860 -0.095 RESID 80 (V): C 175.373 175.373 175.238 0.135 RESID 80 (V): CA 61.637 61.637 61.491 0.146 RESID 80 (V): CB 34.003 34.003 33.327 0.676 RESID 80 (V): H 8.377 8.377 8.624 -0.247 RESID 81 (I): N 129.083 129.083 128.404 0.679 RESID 81 (I): HA 4.883 4.883 4.849 0.034 RESID 81 (I): C 173.899 173.899 174.587 -0.688 RESID 81 (I): CA 59.726 59.726 59.758 -0.032 RESID 81 (I): CB 41.082 41.082 41.577 -0.495 RESID 81 (I): H 8.812 8.812 8.806 0.006 RESID 82 (V): N 126.531 126.531 127.350 -0.819 RESID 82 (V): HA 4.987 4.987 4.785 0.202 RESID 82 (V): C 174.164 174.164 174.871 -0.707 RESID 82 (V): CA 60.324 60.324 61.317 -0.993 RESID 82 (V): CB 34.417 34.417 33.648 0.769 RESID 82 (V): H 9.085 9.085 8.429 0.656 RESID 83 (I): N 127.143 127.143 128.842 -1.699 RESID 83 (I): HA 4.904 4.904 4.713 0.191 RESID 83 (I): C 174.044 174.044 175.526 -1.482 RESID 83 (I): CA 60.016 60.016 60.620 -0.604 RESID 83 (I): CB 39.816 39.816 38.523 1.293 RESID 83 (I): H 9.391 9.391 8.580 0.811 RESID 84 (I): N 126.750 126.750 129.071 -2.321 RESID 84 (I): HA 4.446 4.446 4.564 -0.118 RESID 84 (I): C 174.788 174.788 175.997 -1.209 RESID 84 (I): CA 61.052 61.052 60.829 0.223 RESID 84 (I): CB 40.032 40.032 38.004 2.028 RESID 84 (I): H 8.714 8.714 8.963 -0.249 RESID 85 (V): N 127.160 127.160 130.794 -3.634 RESID 85 (V): HA 4.979 4.979 4.526 0.453 RESID 85 (V): C 176.539 176.539 174.953 1.586 RESID 85 (V): CA 60.062 60.062 62.012 -1.950 RESID 85 (V): CB 31.874 31.874 31.489 0.385 RESID 85 (V): H 8.464 8.464 8.819 -0.355 RESID 86 (S): N 121.723 121.723 122.232 -0.509 RESID 86 (S): HA 4.490 4.490 4.918 -0.428 RESID 86 (S): C 172.447 172.447 174.146 -1.699 RESID 86 (S): CA 58.131 58.131 57.477 0.654 RESID 86 (S): CB 64.121 64.121 66.897 -2.776 RESID 86 (S): H 8.725 8.725 8.935 -0.210 RESID 87 (Q): N 121.657 121.657 122.664 -1.007 RESID 87 (Q): HA 4.569 4.569 4.094 0.475 RESID 87 (Q): C 175.732 175.732 175.718 0.014 RESID 87 (Q): CA 56.426 56.426 57.806 -1.380 RESID 87 (Q): CB 29.119 29.119 28.698 0.421 RESID 87 (Q): H 8.516 8.516 8.902 -0.386 RESID 88 (D): N 121.146 121.146 122.196 -1.050 RESID 88 (D): HA 4.700 4.700 4.544 0.156 RESID 88 (D): C 175.752 175.752 176.595 -0.843 RESID 88 (D): CA 53.079 53.079 54.878 -1.799 RESID 88 (D): CB 41.203 41.203 40.044 1.159 RESID 88 (D): H 8.459 8.459 8.449 0.010 RESID 89 (E): N 125.736 125.736 123.946 1.790 RESID 89 (E): HA 3.934 3.934 3.952 -0.018 RESID 89 (E): C 178.820 178.820 178.010 0.810 RESID 89 (E): CA 59.544 59.544 59.476 0.068 RESID 89 (E): CB 29.627 29.627 29.951 -0.324 RESID 89 (E): H 8.840 8.840 8.251 0.589 RESID 90 (E): N 119.813 119.813 120.760 -0.947 RESID 90 (E): HA 4.236 4.236 4.078 0.158 RESID 90 (E): C 178.385 178.385 178.541 -0.156 RESID 90 (E): CA 58.807 58.807 59.342 -0.535 RESID 90 (E): CB 29.177 29.177 29.059 0.118 RESID 90 (E): H 8.300 8.300 8.580 -0.280 RESID 91 (A): N 123.211 123.211 121.437 1.774 RESID 91 (A): HA 4.131 4.131 4.210 -0.079 RESID 91 (A): C 181.895 181.895 179.877 2.018 RESID 91 (A): CA 54.700 54.700 54.694 0.006 RESID 91 (A): CB 17.881 17.881 17.982 -0.101 RESID 91 (A): H 7.670 7.670 8.131 -0.461 RESID 92 (L): N 118.903 118.903 119.169 -0.266 RESID 92 (L): HA 4.005 4.005 3.881 0.124 RESID 92 (L): C 177.951 177.951 179.283 -1.332 RESID 92 (L): CA 57.950 57.950 58.095 -0.145 RESID 92 (L): CB 42.182 42.182 41.623 0.559 RESID 92 (L): H 8.190 8.190 7.896 0.294 RESID 93 (R): N 118.916 118.916 118.172 0.744 RESID 93 (R): HA 4.098 4.098 4.127 -0.029 RESID 93 (R): C 178.775 178.775 178.903 -0.128 RESID 93 (R): CA 59.342 59.342 59.617 -0.275 RESID 93 (R): CB 30.145 30.145 30.121 0.024 RESID 93 (R): H 7.868 7.868 7.770 0.098 RESID 94 (K): N 118.989 118.989 119.837 -0.848 RESID 94 (K): HA 4.057 4.057 4.070 -0.013 RESID 94 (K): C 179.270 179.270 179.168 0.102 RESID 94 (K): CA 59.235 59.235 59.800 -0.565 RESID 94 (K): CB 32.434 32.434 32.227 0.207 RESID 94 (K): H 8.236 8.236 8.294 -0.058 RESID 95 (G): N 107.084 107.084 106.256 0.828 RESID 95 (G): C 175.285 175.285 175.782 -0.497 RESID 95 (G): CA 47.045 47.045 46.591 0.454 RESID 95 (G): H 8.296 8.296 7.890 0.406 RESID 96 (Y): N 121.591 121.591 123.498 -1.907 RESID 96 (Y): HA 4.046 4.046 4.102 -0.056 RESID 96 (Y): C 176.428 176.428 177.465 -1.037 RESID 96 (Y): CA 61.444 61.444 61.667 -0.223 RESID 96 (Y): CB 38.590 38.590 38.596 -0.006 RESID 96 (Y): H 8.372 8.372 8.186 0.186 RESID 97 (E): N 117.883 117.883 117.169 0.714 RESID 97 (E): HA 3.831 3.831 3.797 0.034 RESID 97 (E): C 178.775 178.775 178.452 0.323 RESID 97 (E): CA 59.249 59.249 59.166 0.083 RESID 97 (E): CB 29.542 29.542 29.438 0.104 RESID 97 (E): H 8.205 8.205 8.162 0.043 RESID 98 (D): N 117.644 117.644 120.300 -2.656 RESID 98 (D): HA 4.345 4.345 4.377 -0.032 RESID 98 (D): C 177.978 177.978 178.048 -0.070 RESID 98 (D): CA 57.113 57.113 57.032 0.081 RESID 98 (D): CB 41.991 41.991 40.950 1.041 RESID 98 (D): H 8.139 8.139 7.750 0.389 RESID 99 (K): N 116.691 116.691 118.393 -1.702 RESID 99 (K): HA 4.024 4.024 4.104 -0.080 RESID 99 (K): C 178.061 178.061 178.745 -0.684 RESID 99 (K): CA 58.006 58.006 58.177 -0.171 RESID 99 (K): CB 32.376 32.376 32.489 -0.113 RESID 99 (K): H 7.886 7.886 7.834 0.052 RESID 100 (K): N 120.645 120.645 120.282 0.363 RESID 100 (K): HA 4.074 4.074 4.199 -0.125 RESID 100 (K): C 180.486 180.486 178.253 2.233 RESID 100 (K): CA 58.183 58.183 58.995 -0.812 RESID 100 (K): CB 31.366 31.366 32.228 -0.862 RESID 100 (K): H 8.395 8.395 7.923 0.472 RESID 101 (K): N 119.297 119.297 116.679 2.618 RESID 101 (K): HA 4.082 4.082 4.059 0.023 RESID 101 (K): C 177.669 177.669 178.324 -0.655 RESID 101 (K): CA 58.466 58.466 58.416 0.049 RESID 101 (K): CB 32.245 32.245 32.021 0.224 RESID 101 (K): H 7.713 7.713 7.712 0.001 RESID 102 (K): N 116.847 116.847 117.570 -0.723 RESID 102 (K): HA 4.093 4.093 3.986 0.107 RESID 102 (K): C 176.357 176.357 176.568 -0.211 RESID 102 (K): CA 55.789 55.789 56.369 -0.580 RESID 102 (K): CB 32.003 32.003 32.258 -0.255 RESID 102 (K): H 7.124 7.124 7.312 -0.188 RESID 103 (G): N 105.781 105.781 105.531 0.250 RESID 103 (G): C 174.378 174.378 174.538 -0.160 RESID 103 (G): CA 45.054 45.054 44.608 0.447 RESID 103 (G): H 7.771 7.771 7.199 0.572 RESID 104 (Y): N 119.257 119.257 119.214 0.043 RESID 104 (Y): HA 4.938 4.938 4.552 0.386 RESID 104 (Y): C 175.223 175.223 174.952 0.271 RESID 104 (Y): CA 54.451 54.451 55.489 -1.038 RESID 104 (Y): CB 37.745 37.745 38.759 -1.014 RESID 104 (Y): H 6.914 6.914 7.571 -0.657 RESID 105 (D): N 122.574 122.574 123.889 -1.315 RESID 105 (D): HA 4.781 4.781 4.612 0.169 RESID 105 (D): C 174.818 174.818 174.965 -0.147 RESID 105 (D): CA 54.215 54.215 54.246 -0.031 RESID 105 (D): CB 41.801 41.801 41.319 0.482 RESID 105 (D): H 8.223 8.223 8.633 -0.410 RESID 106 (V): N 121.990 121.990 125.275 -3.285 RESID 106 (V): HA 5.257 5.257 4.807 0.450 RESID 106 (V): C 173.835 173.835 175.398 -1.563 RESID 106 (V): CA 60.042 60.042 60.994 -0.952 RESID 106 (V): CB 34.379 34.379 33.450 0.929 RESID 106 (V): H 7.876 7.876 7.761 0.115 RESID 107 (Y): N 125.444 125.444 124.910 0.534 RESID 107 (Y): HA 5.007 5.007 4.966 0.041 RESID 107 (Y): C 174.765 174.765 174.951 -0.186 RESID 107 (Y): CA 56.065 56.065 56.456 -0.391 RESID 107 (Y): CB 41.889 41.889 42.505 -0.616 RESID 107 (Y): H 9.400 9.400 9.244 0.156 RESID 108 (T): N 111.100 111.100 113.820 -2.720 RESID 108 (T): HA 5.212 5.212 5.195 0.017 RESID 108 (T): C 174.350 174.350 173.607 0.743 RESID 108 (T): CA 59.514 59.514 60.256 -0.742 RESID 108 (T): CB 70.911 70.911 70.948 -0.037 RESID 108 (T): H 8.801 8.801 8.513 0.288 RESID 109 (S): N 114.650 114.650 116.975 -2.325 RESID 109 (S): HA 4.901 4.901 4.945 -0.044 RESID 109 (S): C 172.399 172.399 173.904 -1.505 RESID 109 (S): CA 57.974 57.974 57.703 0.271 RESID 109 (S): CB 67.764 67.764 66.267 1.497 RESID 109 (S): H 8.565 8.565 8.399 0.166 RESID 110 (R): N 119.807 119.807 123.158 -3.351 RESID 110 (R): HA 5.009 5.009 4.916 0.093 RESID 110 (R): C 175.995 175.995 176.706 -0.711 RESID 110 (R): CA 56.009 56.009 56.685 -0.676 RESID 110 (R): CB 31.817 31.817 31.338 0.479 RESID 110 (R): H 8.948 8.948 8.603 0.345 RESID 111 (N): N 110.690 110.690 114.349 -3.659 RESID 111 (N): HA 4.633 4.633 4.934 -0.301 RESID 111 (N): C 174.460 174.460 174.967 -0.507 RESID 111 (N): CA 51.370 51.370 52.138 -0.768 RESID 111 (N): CB 40.117 40.117 40.228 -0.112 RESID 111 (N): H 7.426 7.426 7.694 -0.268 RESID 112 (E): N 119.451 119.451 119.083 0.368 RESID 112 (E): HA 3.808 3.808 4.013 -0.205 RESID 112 (E): C 176.445 176.445 177.723 -1.278 RESID 112 (E): CA 60.193 60.193 59.802 0.391 RESID 112 (E): CB 30.606 30.606 29.546 1.060 RESID 112 (E): H 9.529 9.529 8.787 0.742 RESID 113 (D): N 120.739 120.739 119.492 1.247 RESID 113 (D): HA 4.369 4.369 4.362 0.007 RESID 113 (D): C 179.043 179.043 178.734 0.309 RESID 113 (D): CA 58.105 58.105 58.032 0.073 RESID 113 (D): CB 40.947 40.947 40.555 0.392 RESID 113 (D): H 8.256 8.256 8.358 -0.102 RESID 114 (E): N 119.817 119.817 120.162 -0.345 RESID 114 (E): HA 4.050 4.050 3.997 0.053 RESID 114 (E): C 178.770 178.770 178.662 0.108 RESID 114 (E): CA 59.240 59.240 58.941 0.299 RESID 114 (E): CB 30.656 30.656 29.575 1.081 RESID 114 (E): H 8.577 8.577 7.777 0.800 RESID 115 (A): N 121.470 121.470 122.141 -0.671 RESID 115 (A): HA 4.055 4.055 4.052 0.003 RESID 115 (A): C 178.962 178.962 179.297 -0.335 RESID 115 (A): CA 55.213 55.213 55.105 0.108 RESID 115 (A): CB 19.857 19.857 18.429 1.428 RESID 115 (A): H 8.358 8.358 8.080 0.278 RESID 116 (K): N 117.285 117.285 118.522 -1.237 RESID 116 (K): HA 3.658 3.658 4.059 -0.401 RESID 116 (K): C 178.583 178.583 178.787 -0.204 RESID 116 (K): CA 60.917 60.917 59.532 1.385 RESID 116 (K): CB 32.811 32.811 32.529 0.282 RESID 116 (K): H 8.350 8.350 8.185 0.165 RESID 117 (K): N 118.433 118.433 118.398 0.035 RESID 117 (K): HA 3.986 3.986 4.119 -0.133 RESID 117 (K): C 179.380 179.380 178.835 0.545 RESID 117 (K): CA 59.605 59.605 59.256 0.349 RESID 117 (K): CB 32.382 32.382 32.066 0.317 RESID 117 (K): H 7.345 7.345 7.703 -0.358 RESID 118 (K): N 118.166 118.166 119.256 -1.090 RESID 118 (K): HA 3.939 3.939 3.875 0.064 RESID 118 (K): C 178.088 178.088 178.588 -0.500 RESID 118 (K): CA 57.556 57.556 57.455 0.101 RESID 118 (K): CB 31.140 31.140 31.620 -0.480 RESID 118 (K): H 8.130 8.130 8.038 0.092 RESID 119 (L): N 120.654 120.654 121.465 -0.811 RESID 119 (L): HA 3.784 3.784 3.954 -0.170 RESID 119 (L): C 177.567 177.567 177.995 -0.428 RESID 119 (L): CA 57.914 57.914 57.834 0.080 RESID 119 (L): CB 42.174 42.174 41.752 0.422 RESID 119 (L): H 8.592 8.592 7.913 0.679 RESID 120 (K): N 118.314 118.314 118.837 -0.523 RESID 120 (K): HA 3.545 3.545 3.543 0.002 RESID 120 (K): C 178.624 178.624 178.809 -0.185 RESID 120 (K): CA 60.290 60.290 59.888 0.402 RESID 120 (K): CB 31.764 31.764 32.035 -0.272 RESID 120 (K): H 7.753 7.753 7.604 0.149 RESID 121 (E): N 118.446 118.446 118.776 -0.330 RESID 121 (E): HA 4.006 4.006 4.123 -0.117 RESID 121 (E): C 178.744 178.744 178.815 -0.071 RESID 121 (E): CA 59.539 59.539 59.047 0.492 RESID 121 (E): CB 29.363 29.363 28.763 0.600 RESID 121 (E): H 7.777 7.777 7.877 -0.100 RESID 122 (A): N 121.333 121.333 121.780 -0.447 RESID 122 (A): HA 3.956 3.956 4.143 -0.187 RESID 122 (A): C 179.973 179.973 179.712 0.261 RESID 122 (A): CA 54.960 54.960 54.998 -0.038 RESID 122 (A): CB 18.428 18.428 18.392 0.036 RESID 122 (A): H 8.229 8.229 7.402 0.827 RESID 123 (L): N 118.790 118.790 118.551 0.239 RESID 123 (L): HA 3.780 3.780 4.079 -0.299 RESID 123 (L): C 179.703 179.703 179.799 -0.096 RESID 123 (L): CA 57.889 57.889 57.427 0.462 RESID 123 (L): CB 40.852 40.852 41.788 -0.936 RESID 123 (L): H 8.177 8.177 7.615 0.562 RESID 124 (E): N 120.881 120.881 118.525 2.356 RESID 124 (E): HA 4.144 4.144 4.225 -0.081 RESID 124 (E): C 179.732 179.732 178.669 1.063 RESID 124 (E): CA 59.439 59.439 59.263 0.176 RESID 124 (E): CB 29.520 29.520 29.842 -0.322 RESID 124 (E): H 8.393 8.393 8.452 -0.059 RESID 125 (K): N 119.526 119.526 117.177 2.349 RESID 125 (K): HA 4.259 4.259 4.231 0.028 RESID 125 (K): C 177.862 177.862 177.269 0.593 RESID 125 (K): CA 57.945 57.945 57.066 0.878 RESID 125 (K): CB 32.357 32.357 32.695 -0.338 RESID 125 (K): H 8.290 8.290 7.928 0.362 RESID 126 (S): N 114.103 114.103 114.577 -0.474 RESID 126 (S): HA 4.385 4.385 4.656 -0.271 RESID 126 (S): C 174.460 174.460 175.707 -1.247 RESID 126 (S): CA 59.611 59.611 57.455 2.156 RESID 126 (S): CB 63.479 63.479 65.013 -1.534 RESID 126 (S): H 7.702 7.702 7.630 0.072 RESID 127 (G): N 108.584 108.584 108.033 0.551 RESID 127 (G): C 174.103 174.103 173.893 0.210 RESID 127 (G): CA 45.437 45.437 45.056 0.381 RESID 127 (G): H 7.933 7.933 8.907 -0.974 RESID 128 (S): N 115.990 115.990 116.414 -0.424 RESID 128 (S): HA 4.590 4.590 4.661 -0.071 RESID 128 (S): C 174.412 174.412 173.953 0.459 RESID 128 (S): CA 57.986 57.986 59.040 -1.054 RESID 128 (S): CB 63.336 63.336 64.658 -1.322 RESID 128 (S): H 8.091 8.091 7.855 0.236 RESID 129 (L): N 125.492 125.492 121.496 3.996 RESID 129 (L): HA 4.441 4.441 4.616 -0.175 RESID 129 (L): C 177.084 177.084 175.643 1.441 RESID 129 (L): CA 54.876 54.876 53.014 1.862 RESID 129 (L): CB 42.309 42.309 44.072 -1.763 RESID 129 (L): H 8.262 8.262 7.624 0.638 RESID 130 (E): N 121.006 121.006 119.379 1.627 RESID 130 (E): HA 3.975 3.975 4.414 -0.439 RESID 130 (E): C 176.435 176.435 175.844 0.591 RESID 130 (E): CA 56.812 56.812 55.962 0.850 RESID 130 (E): CB 30.279 30.279 30.508 -0.229 RESID 130 (E): H 8.398 8.398 8.447 -0.049 RESID 131 (H): HA 4.591 4.591 4.555 0.036 RESID 131 (H): C 174.179 174.179 174.785 -0.606 RESID 131 (H): CA 56.149 56.149 55.770 0.379 RESID 131 (H): CB 30.831 30.831 29.274 1.557 RESID 132 (H): N 125.794 125.794 124.940 0.854 RESID 132 (H): HA 4.416 4.416 4.553 -0.138 RESID 132 (H): C 179.523 179.523 174.190 5.333 RESID 132 (H): CA 57.516 57.516 54.395 3.121 RESID 132 (H): CB 31.008 31.008 30.647 0.361 RESID 132 (H): H 7.935 7.935 7.991 -0.056 N HA C CA CB H RESID 3 (V): -0.057 0.526 -0.694 -0.827 0.656 -0.139 RESID 4 (V): -1.297 0.022 -1.808 -0.122 1.573 0.223 RESID 5 (I): -2.395 0.262 -0.479 -0.647 0.433 -0.259 RESID 6 (L): -0.341 0.016 -1.491 -0.187 2.025 0.375 RESID 7 (V): -2.904 0.225 -1.322 -0.165 1.187 -0.248 RESID 8 (L): -1.341 0.416 -1.102 -0.495 1.126 0.360 RESID 9 (T): -2.005 -0.256 -2.047 0.280 -0.290 -0.542 RESID 10 (G): -3.778 ----- -0.727 -0.274 ----- -0.952 RESID 11 (D): 0.264 0.045 -0.162 0.496 -0.206 -0.033 RESID 12 (E): ----- 0.022 1.089 -0.199 -0.212 ----- RESID 13 (R): 3.595 -0.035 1.213 2.655 -0.442 0.788 RESID 14 (I): -0.603 -0.089 0.152 0.042 -0.191 0.071 RESID 15 (A): -0.187 -0.046 -0.232 0.737 0.183 0.022 RESID 16 (E): -0.739 0.277 -0.505 -0.921 -0.147 0.131 RESID 17 (E): 0.388 -0.045 0.982 0.721 -0.248 0.342 RESID 18 (L): -0.639 -0.001 -0.638 0.485 -0.736 0.409 RESID 19 (R): 2.403 -0.347 0.407 0.921 -0.600 0.406 RESID 20 (K): -0.385 -0.091 0.179 -0.020 0.317 0.551 RESID 21 (E): 1.224 -0.074 -0.216 0.196 0.011 0.104 RESID 22 (V): -0.702 -0.153 -1.474 0.341 -0.070 0.226 RESID 23 (Q): -0.186 -0.158 -0.394 0.623 0.221 -0.151 RESID 24 (K): -0.113 -0.360 -0.750 1.635 0.305 -0.178 RESID 25 (H): 1.126 -0.257 0.949 1.154 0.086 -0.036 RESID 26 (D): -2.291 -0.258 -0.586 -0.967 -0.200 0.004 RESID 27 (P): ----- -0.145 0.156 0.208 -0.110 ----- RESID 28 (N): -0.562 0.041 0.595 -0.866 0.509 -0.040 RESID 29 (V): 0.572 -0.253 -0.314 0.214 0.467 0.044 RESID 30 (K): 2.304 0.084 -0.720 -1.310 -1.245 0.555 RESID 31 (T): -0.695 0.267 0.478 -1.674 0.491 0.047 RESID 32 (V): -3.216 0.210 -0.861 -0.091 -0.259 0.506 RESID 33 (P): ----- 0.104 0.277 -0.290 0.537 ----- RESID 34 (T): 4.125 0.065 0.987 -0.750 -0.653 0.748 RESID 35 (K): ----- 0.090 -0.543 -0.156 0.392 ----- RESID 36 (D): -0.082 0.154 0.285 0.249 0.815 0.139 RESID 37 (K): ----- 0.156 -0.149 -0.871 0.330 ----- RESID 38 (E): 1.220 0.156 -0.570 -0.398 0.090 0.325 RESID 39 (K): -1.603 0.174 -1.354 -2.264 0.423 0.143 RESID 40 (V): -1.584 -0.208 -0.781 0.904 0.784 -0.881 RESID 41 (K): -1.042 -0.255 -0.477 1.615 -0.544 0.494 RESID 42 (E): 0.866 0.052 0.558 -0.090 0.008 0.449 RESID 43 (E): -0.494 0.154 0.890 0.192 -0.271 0.303 RESID 44 (I): 2.611 0.024 -0.955 0.384 -0.245 0.599 RESID 45 (E): 0.163 0.106 0.168 0.177 -0.295 0.058 RESID 46 (K): -0.699 -0.128 -0.133 1.024 0.329 0.265 RESID 47 (A): -0.135 0.063 0.888 0.348 -0.702 -0.215 RESID 48 (R): 0.622 0.052 0.866 -0.032 -0.668 0.891 RESID 49 (K): 0.123 -0.058 -0.196 0.363 0.420 0.438 RESID 50 (Q): 0.100 -0.027 -0.046 0.870 0.688 0.219 RESID 51 (G): 0.965 ----- 0.604 0.863 ----- 0.262 RESID 52 (R): 0.868 0.117 -0.892 -0.003 -0.183 -0.126 RESID 53 (P): ----- 0.105 -1.711 -0.609 -0.402 ----- RESID 54 (I): -2.360 0.385 -1.287 -1.638 0.072 -0.516 RESID 55 (V): -3.351 0.367 -0.814 -0.868 1.092 -0.411 RESID 56 (V): -0.805 0.077 -0.964 -0.754 1.729 0.562 RESID 57 (F): -2.578 -0.035 -0.022 0.900 0.785 -0.088 RESID 58 (V): 1.146 -0.114 -0.621 0.688 0.450 0.437 RESID 59 (R): 4.373 -0.126 0.551 0.803 -1.463 0.071 RESID 60 (G): -1.152 ----- 0.679 1.359 ----- -0.250 RESID 61 (G): -5.123 ----- -0.319 -0.265 ----- 0.108 RESID 62 (D): -1.316 0.137 0.930 -1.475 -0.058 0.076 RESID 63 (D): -0.261 -0.064 1.038 0.146 0.012 0.250 RESID 64 (E): -0.428 0.083 -0.426 -0.552 -0.709 0.189 RESID 65 (R): 2.030 -0.093 -0.315 0.380 0.986 -0.716 RESID 66 (A): -3.321 -0.178 -0.798 0.232 0.093 -0.297 RESID 67 (K): 0.779 -0.125 -0.605 0.359 0.120 0.224 RESID 68 (D): -1.737 -0.054 0.779 0.027 0.493 0.378 RESID 69 (I): -0.752 -0.140 -1.027 0.158 0.106 0.052 RESID 70 (A): -0.169 0.051 -0.178 0.523 0.743 0.412 RESID 71 (E): -4.132 -0.050 0.394 0.302 -0.311 0.628 RESID 72 (Y): 0.983 0.038 -0.457 0.094 -0.166 -0.159 RESID 73 (A): -1.494 -0.104 -0.199 -0.260 0.530 0.312 RESID 74 (Q): -1.325 0.038 2.617 1.064 0.222 0.387 RESID 75 (K): 3.808 0.023 0.209 0.908 -0.420 0.448 RESID 76 (E): 1.823 -0.096 -0.412 -0.218 -0.115 -0.109 RESID 77 (G): -0.158 ----- 0.084 0.005 ----- 0.221 RESID 78 (L): 1.831 -0.020 -0.883 0.357 -0.757 0.511 RESID 79 (R): 0.237 0.070 -0.355 -0.333 0.699 -0.376 RESID 80 (V): -0.979 -0.095 0.135 0.146 0.676 -0.247 RESID 81 (I): 0.679 0.034 -0.688 -0.032 -0.495 0.006 RESID 82 (V): -0.819 0.202 -0.707 -0.993 0.769 0.656 RESID 83 (I): -1.699 0.191 -1.482 -0.604 1.293 0.811 RESID 84 (I): -2.321 -0.118 -1.209 0.223 2.028 -0.249 RESID 85 (V): -3.634 0.453 1.586 -1.950 0.385 -0.355 RESID 86 (S): -0.509 -0.428 -1.699 0.654 -2.776 -0.210 RESID 87 (Q): -1.007 0.475 0.014 -1.380 0.421 -0.386 RESID 88 (D): -1.050 0.156 -0.843 -1.799 1.159 0.010 RESID 89 (E): 1.790 -0.018 0.810 0.068 -0.324 0.589 RESID 90 (E): -0.947 0.158 -0.156 -0.535 0.118 -0.280 RESID 91 (A): 1.774 -0.079 2.018 0.006 -0.101 -0.461 RESID 92 (L): -0.266 0.124 -1.332 -0.145 0.559 0.294 RESID 93 (R): 0.744 -0.029 -0.128 -0.275 0.024 0.098 RESID 94 (K): -0.848 -0.013 0.102 -0.565 0.207 -0.058 RESID 95 (G): 0.828 ----- -0.497 0.454 ----- 0.406 RESID 96 (Y): -1.907 -0.056 -1.037 -0.223 -0.006 0.186 RESID 97 (E): 0.714 0.034 0.323 0.083 0.104 0.043 RESID 98 (D): -2.656 -0.032 -0.070 0.081 1.041 0.389 RESID 99 (K): -1.702 -0.080 -0.684 -0.171 -0.113 0.052 RESID 100 (K): 0.363 -0.125 2.233 -0.812 -0.862 0.472 RESID 101 (K): 2.618 0.023 -0.655 0.049 0.224 0.001 RESID 102 (K): -0.723 0.107 -0.211 -0.580 -0.255 -0.188 RESID 103 (G): 0.250 ----- -0.160 0.447 ----- 0.572 RESID 104 (Y): 0.043 0.386 0.271 -1.038 -1.014 -0.657 RESID 105 (D): -1.315 0.169 -0.147 -0.031 0.482 -0.410 RESID 106 (V): -3.285 0.450 -1.563 -0.952 0.929 0.115 RESID 107 (Y): 0.534 0.041 -0.186 -0.391 -0.616 0.156 RESID 108 (T): -2.720 0.017 0.743 -0.742 -0.037 0.288 RESID 109 (S): -2.325 -0.044 -1.505 0.271 1.497 0.166 RESID 110 (R): -3.351 0.093 -0.711 -0.676 0.479 0.345 RESID 111 (N): -3.659 -0.301 -0.507 -0.768 -0.112 -0.268 RESID 112 (E): 0.368 -0.205 -1.278 0.391 1.060 0.742 RESID 113 (D): 1.247 0.007 0.309 0.073 0.392 -0.102 RESID 114 (E): -0.345 0.053 0.108 0.299 1.081 0.800 RESID 115 (A): -0.671 0.003 -0.335 0.108 1.428 0.278 RESID 116 (K): -1.237 -0.401 -0.204 1.385 0.282 0.165 RESID 117 (K): 0.035 -0.133 0.545 0.349 0.317 -0.358 RESID 118 (K): -1.090 0.064 -0.500 0.101 -0.480 0.092 RESID 119 (L): -0.811 -0.170 -0.428 0.080 0.422 0.679 RESID 120 (K): -0.523 0.002 -0.185 0.402 -0.272 0.149 RESID 121 (E): -0.330 -0.117 -0.071 0.492 0.600 -0.100 RESID 122 (A): -0.447 -0.187 0.261 -0.038 0.036 0.827 RESID 123 (L): 0.239 -0.299 -0.096 0.462 -0.936 0.562 RESID 124 (E): 2.356 -0.081 1.063 0.176 -0.322 -0.059 RESID 125 (K): 2.349 0.028 0.593 0.878 -0.338 0.362 RESID 126 (S): -0.474 -0.271 -1.247 2.156 -1.534 0.072 RESID 127 (G): 0.551 ----- 0.210 0.381 ----- -0.974 RESID 128 (S): -0.424 -0.071 0.459 -1.054 -1.322 0.236 RESID 129 (L): 3.996 -0.175 1.441 1.862 -1.763 0.638 RESID 130 (E): 1.627 -0.439 0.591 0.850 -0.229 -0.049 RESID 131 (H): ----- 0.036 -0.606 0.379 1.557 ----- RESID 132 (H): 0.854 -0.138 5.333 3.121 0.361 -0.056 DATA CS_STAT_INFO N RMS: 1.794 ppm Count: 124 Average Difference: 0.332 +/- 1.771 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 140 Average Difference: -0.018 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 131 Average Difference: 0.131 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 131 Average Difference: -0.053 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 0.759 ppm Count: 122 Average Difference: -0.128 +/- 0.751 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 124 Average Difference: -0.121 +/- 0.379 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 107.032 2.310 RESID 2 (G): C 172.736 172.736 173.097 -0.361 RESID 2 (G): CA 45.656 45.656 44.768 0.888 RESID 2 (G): H 8.632 8.632 8.393 0.239 RESID 3 (V): N 123.457 123.457 121.725 1.732 RESID 3 (V): HA 4.981 4.981 4.404 0.577 RESID 3 (V): C 173.780 173.780 174.502 -0.722 RESID 3 (V): CA 60.350 60.350 61.494 -1.144 RESID 3 (V): CB 36.113 36.113 34.937 1.176 RESID 3 (V): H 7.516 7.516 7.962 -0.446 RESID 4 (V): N 125.375 125.375 127.867 -2.492 RESID 4 (V): HA 4.531 4.531 4.443 0.088 RESID 4 (V): C 173.185 173.185 174.981 -1.796 RESID 4 (V): CA 60.501 60.501 61.538 -1.037 RESID 4 (V): CB 33.795 33.795 32.519 1.276 RESID 4 (V): H 8.810 8.810 8.655 0.155 RESID 5 (I): N 127.180 127.180 128.777 -1.597 RESID 5 (I): HA 4.869 4.869 4.583 0.286 RESID 5 (I): C 174.303 174.303 174.725 -0.422 RESID 5 (I): CA 59.410 59.410 60.356 -0.946 RESID 5 (I): CB 38.643 38.643 38.375 0.268 RESID 5 (I): H 8.800 8.800 8.944 -0.144 RESID 6 (L): N 129.025 129.025 129.778 -0.753 RESID 6 (L): HA 5.013 5.013 4.982 0.031 RESID 6 (L): C 174.847 174.847 176.161 -1.314 RESID 6 (L): CA 53.468 53.468 53.590 -0.122 RESID 6 (L): CB 44.293 44.293 42.078 2.215 RESID 6 (L): H 9.424 9.424 8.942 0.482 RESID 7 (V): N 123.364 123.364 126.645 -3.281 RESID 7 (V): HA 4.657 4.657 4.352 0.305 RESID 7 (V): C 174.210 174.210 175.427 -1.217 RESID 7 (V): CA 60.827 60.827 61.934 -1.107 RESID 7 (V): CB 32.253 32.253 31.832 0.421 RESID 7 (V): H 8.653 8.653 8.508 0.145 RESID 8 (L): N 130.560 130.560 131.242 -0.682 RESID 8 (L): HA 5.296 5.296 4.969 0.327 RESID 8 (L): C 175.744 175.744 176.624 -0.880 RESID 8 (L): CA 53.886 53.886 54.330 -0.444 RESID 8 (L): CB 42.496 42.496 41.393 1.103 RESID 8 (L): H 9.069 9.069 8.712 0.357 RESID 9 (T): N 112.810 112.810 113.815 -1.005 RESID 9 (T): HA 4.959 4.959 5.168 -0.209 RESID 9 (T): C 174.213 174.213 176.485 -2.272 RESID 9 (T): CA 59.948 59.948 59.388 0.561 RESID 9 (T): CB 70.756 70.756 71.152 -0.396 RESID 9 (T): H 8.028 8.028 8.643 -0.615 RESID 10 (G): N 107.740 107.740 111.664 -3.924 RESID 10 (G): C 173.064 173.064 173.759 -0.695 RESID 10 (G): CA 45.430 45.430 45.929 -0.499 RESID 10 (G): H 7.827 7.827 8.646 -0.819 RESID 11 (D): N 119.119 119.119 118.198 0.921 RESID 11 (D): HA 4.853 4.853 4.777 0.076 RESID 11 (D): C 176.118 176.118 175.870 0.248 RESID 11 (D): CA 52.972 52.972 52.727 0.245 RESID 11 (D): CB 43.241 43.241 43.520 -0.279 RESID 11 (D): H 7.642 7.642 7.570 0.072 RESID 12 (E): HA 4.100 4.100 3.899 0.201 RESID 12 (E): C 178.508 178.508 177.666 0.842 RESID 12 (E): CA 58.464 58.464 59.485 -1.021 RESID 12 (E): CB 29.333 29.333 30.028 -0.695 RESID 13 (R): N 121.589 121.589 119.416 2.173 RESID 13 (R): HA 4.137 4.137 4.071 0.066 RESID 13 (R): C 179.625 179.625 178.463 1.162 RESID 13 (R): CA 59.418 59.418 58.463 0.955 RESID 13 (R): CB 29.355 29.355 29.328 0.028 RESID 13 (R): H 8.593 8.593 7.598 0.995 RESID 14 (I): N 119.911 119.911 119.551 0.360 RESID 14 (I): HA 3.650 3.650 3.686 -0.036 RESID 14 (I): C 177.727 177.727 177.654 0.073 RESID 14 (I): CA 65.158 65.158 65.045 0.113 RESID 14 (I): CB 37.339 37.339 37.700 -0.361 RESID 14 (I): H 7.823 7.823 7.922 -0.099 RESID 15 (A): N 121.015 121.015 121.736 -0.721 RESID 15 (A): HA 3.719 3.719 3.476 0.243 RESID 15 (A): C 178.994 178.994 179.288 -0.294 RESID 15 (A): CA 55.890 55.890 55.073 0.817 RESID 15 (A): CB 17.851 17.851 17.570 0.281 RESID 15 (A): H 7.610 7.610 7.552 0.058 RESID 16 (E): N 117.655 117.655 117.100 0.555 RESID 16 (E): HA 4.134 4.134 3.882 0.252 RESID 16 (E): C 178.517 178.517 179.288 -0.771 RESID 16 (E): CA 58.279 58.279 58.679 -0.400 RESID 16 (E): CB 29.222 29.222 29.049 0.173 RESID 16 (E): H 7.808 7.808 7.608 0.200 RESID 17 (E): N 119.648 119.648 118.831 0.817 RESID 17 (E): HA 4.054 4.054 4.164 -0.110 RESID 17 (E): C 180.213 180.213 179.069 1.144 RESID 17 (E): CA 59.234 59.234 57.905 1.329 RESID 17 (E): CB 29.152 29.152 29.293 -0.141 RESID 17 (E): H 8.002 8.002 7.896 0.106 RESID 18 (L): N 119.118 119.118 119.345 -0.227 RESID 18 (L): HA 4.100 4.100 4.208 -0.108 RESID 18 (L): C 178.233 178.233 178.756 -0.523 RESID 18 (L): CA 57.806 57.806 57.347 0.459 RESID 18 (L): CB 40.871 40.871 41.793 -0.922 RESID 18 (L): H 8.554 8.554 7.930 0.624 RESID 19 (R): N 122.158 122.158 120.173 1.985 RESID 19 (R): HA 3.815 3.815 4.191 -0.376 RESID 19 (R): C 178.686 178.686 178.135 0.551 RESID 19 (R): CA 60.916 60.916 59.923 0.993 RESID 19 (R): CB 29.339 29.339 30.131 -0.792 RESID 19 (R): H 8.274 8.274 8.066 0.208 RESID 20 (K): N 118.130 118.130 118.352 -0.222 RESID 20 (K): HA 3.935 3.935 4.049 -0.114 RESID 20 (K): C 179.078 179.078 178.902 0.176 RESID 20 (K): CA 59.753 59.753 59.471 0.282 RESID 20 (K): CB 32.440 32.440 31.729 0.711 RESID 20 (K): H 7.977 7.977 7.999 -0.022 RESID 21 (E): N 120.451 120.451 119.088 1.363 RESID 21 (E): HA 4.055 4.055 4.216 -0.161 RESID 21 (E): C 178.995 178.995 178.991 0.004 RESID 21 (E): CA 59.103 59.103 58.706 0.397 RESID 21 (E): CB 29.163 29.163 29.148 0.015 RESID 21 (E): H 7.813 7.813 7.653 0.160 RESID 22 (V): N 119.654 119.654 120.362 -0.708 RESID 22 (V): HA 3.440 3.440 3.621 -0.181 RESID 22 (V): C 176.428 176.428 178.209 -1.781 RESID 22 (V): CA 67.121 67.121 67.152 -0.031 RESID 22 (V): CB 31.452 31.452 31.331 0.121 RESID 22 (V): H 8.146 8.146 7.616 0.530 RESID 23 (Q): N 116.884 116.884 117.621 -0.737 RESID 23 (Q): HA 3.952 3.952 4.095 -0.143 RESID 23 (Q): C 177.429 177.429 177.977 -0.548 RESID 23 (Q): CA 58.767 58.767 58.749 0.018 RESID 23 (Q): CB 28.551 28.551 28.604 -0.053 RESID 23 (Q): H 7.588 7.588 7.886 -0.298 RESID 24 (K): N 116.529 116.529 116.292 0.237 RESID 24 (K): HA 3.996 3.996 4.220 -0.224 RESID 24 (K): C 177.508 177.508 178.262 -0.754 RESID 24 (K): CA 58.414 58.414 57.739 0.675 RESID 24 (K): CB 32.917 32.917 32.702 0.215 RESID 24 (K): H 7.544 7.544 7.508 0.036 RESID 25 (H): N 119.657 119.657 118.929 0.728 RESID 25 (H): HA 4.253 4.253 4.449 -0.196 RESID 25 (H): C 175.915 175.915 175.095 0.820 RESID 25 (H): CA 59.442 59.442 58.423 1.019 RESID 25 (H): CB 31.870 31.870 31.531 0.339 RESID 25 (H): H 7.809 7.809 7.948 -0.139 RESID 26 (D): N 113.221 113.221 115.287 -2.066 RESID 26 (D): HA 4.735 4.735 4.987 -0.252 RESID 26 (D): C 173.856 173.856 174.399 -0.543 RESID 26 (D): CA 51.670 51.670 52.304 -0.634 RESID 26 (D): CB 42.366 42.366 43.066 -0.700 RESID 26 (D): H 8.358 8.358 8.038 0.320 RESID 27 (P): HA 4.566 4.566 4.547 0.019 RESID 27 (P): C 176.845 176.845 176.773 0.072 RESID 27 (P): CA 63.877 63.877 63.935 -0.059 RESID 27 (P): CB 32.285 32.285 32.676 -0.391 RESID 28 (N): N 115.529 115.529 116.355 -0.826 RESID 28 (N): HA 4.672 4.672 4.632 0.040 RESID 28 (N): C 175.632 175.632 175.638 -0.006 RESID 28 (N): CA 53.815 53.815 54.275 -0.460 RESID 28 (N): CB 39.094 39.094 39.055 0.039 RESID 28 (N): H 8.570 8.570 7.916 0.654 RESID 29 (V): N 121.867 121.867 122.457 -0.590 RESID 29 (V): HA 3.884 3.884 3.947 -0.063 RESID 29 (V): C 175.085 175.085 175.469 -0.384 RESID 29 (V): CA 63.175 63.175 63.544 -0.369 RESID 29 (V): CB 31.998 31.998 30.936 1.062 RESID 29 (V): H 7.465 7.465 7.615 -0.150 RESID 30 (K): N 130.242 130.242 127.373 2.869 RESID 30 (K): HA 4.434 4.434 4.508 -0.074 RESID 30 (K): C 175.093 175.093 175.727 -0.634 RESID 30 (K): CA 55.373 55.373 54.199 1.174 RESID 30 (K): CB 32.427 32.427 34.395 -1.968 RESID 30 (K): H 9.036 9.036 8.428 0.608 RESID 31 (T): N 113.173 113.173 113.730 -0.557 RESID 31 (T): HA 5.688 5.688 5.241 0.447 RESID 31 (T): C 174.708 174.708 173.900 0.808 RESID 31 (T): CA 58.537 58.537 60.067 -1.530 RESID 31 (T): CB 71.419 71.419 70.494 0.925 RESID 31 (T): H 8.185 8.185 8.264 -0.079 RESID 32 (V): N 122.168 122.168 125.954 -3.786 RESID 32 (V): HA 4.895 4.895 4.672 0.223 RESID 32 (V): C 173.388 173.388 174.199 -0.811 RESID 32 (V): CA 58.733 58.733 58.458 0.275 RESID 32 (V): CB 33.904 33.904 34.107 -0.203 RESID 32 (V): H 8.968 8.968 8.338 0.630 RESID 33 (P): HA 4.974 4.974 4.952 0.022 RESID 33 (P): C 177.848 177.848 178.238 -0.390 RESID 33 (P): CA 62.342 62.342 62.450 -0.108 RESID 33 (P): CB 33.021 33.021 32.624 0.397 RESID 34 (T): N 114.266 114.266 109.397 4.869 RESID 34 (T): HA 4.118 4.118 4.087 0.031 RESID 34 (T): C 176.879 176.879 176.126 0.753 RESID 34 (T): CA 64.607 64.607 65.076 -0.469 RESID 34 (T): CB 68.311 68.311 69.021 -0.710 RESID 34 (T): H 9.033 9.033 8.311 0.722 RESID 35 (K): HA 4.245 4.245 4.218 0.027 RESID 35 (K): C 176.639 176.639 177.217 -0.578 RESID 35 (K): CA 58.134 58.134 57.946 0.188 RESID 35 (K): CB 32.303 32.303 32.186 0.117 RESID 36 (D): N 120.993 120.993 120.637 0.356 RESID 36 (D): HA 5.015 5.015 4.880 0.135 RESID 36 (D): C 176.202 176.202 175.971 0.231 RESID 36 (D): CA 53.436 53.436 53.486 -0.049 RESID 36 (D): CB 41.110 41.110 40.830 0.280 RESID 36 (D): H 7.726 7.726 7.647 0.079 RESID 37 (K): HA 3.988 3.988 3.844 0.144 RESID 37 (K): C 177.948 177.948 178.016 -0.068 RESID 37 (K): CA 59.308 59.308 59.754 -0.446 RESID 37 (K): CB 32.848 32.848 32.363 0.485 RESID 38 (E): N 119.141 119.141 117.473 1.668 RESID 38 (E): HA 4.250 4.250 3.964 0.286 RESID 38 (E): C 178.054 178.054 178.759 -0.705 RESID 38 (E): CA 58.502 58.502 59.287 -0.785 RESID 38 (E): CB 29.207 29.207 29.172 0.035 RESID 38 (E): H 8.883 8.883 8.791 0.092 RESID 39 (K): N 118.440 118.440 118.345 0.095 RESID 39 (K): HA 4.507 4.507 4.067 0.440 RESID 39 (K): C 177.126 177.126 178.819 -1.693 RESID 39 (K): CA 56.307 56.307 58.493 -2.187 RESID 39 (K): CB 32.424 32.424 32.196 0.228 RESID 39 (K): H 8.064 8.064 7.309 0.755 RESID 40 (V): N 118.130 118.130 120.646 -2.516 RESID 40 (V): HA 3.395 3.395 3.507 -0.112 RESID 40 (V): C 176.934 176.934 177.145 -0.211 RESID 40 (V): CA 67.621 67.621 66.790 0.831 RESID 40 (V): CB 31.655 31.655 31.239 0.416 RESID 40 (V): H 7.308 7.308 8.119 -0.811 RESID 41 (K): N 118.555 118.555 119.659 -1.104 RESID 41 (K): HA 3.643 3.643 3.586 0.057 RESID 41 (K): C 178.363 178.363 178.363 0.000 RESID 41 (K): CA 61.287 61.287 60.122 1.165 RESID 41 (K): CB 31.454 31.454 31.733 -0.279 RESID 41 (K): H 8.150 8.150 7.509 0.641 RESID 42 (E): N 119.454 119.454 117.279 2.175 RESID 42 (E): HA 4.098 4.098 4.084 0.014 RESID 42 (E): C 179.552 179.552 179.057 0.495 RESID 42 (E): CA 59.256 59.256 59.200 0.056 RESID 42 (E): CB 29.594 29.594 28.816 0.778 RESID 42 (E): H 8.067 8.067 7.576 0.491 RESID 43 (E): N 118.427 118.427 119.549 -1.122 RESID 43 (E): HA 4.295 4.295 4.155 0.140 RESID 43 (E): C 180.076 180.076 179.395 0.681 RESID 43 (E): CA 58.455 58.455 58.660 -0.205 RESID 43 (E): CB 28.645 28.645 29.315 -0.670 RESID 43 (E): H 8.189 8.189 8.011 0.178 RESID 44 (I): N 122.905 122.905 120.570 2.335 RESID 44 (I): HA 3.635 3.635 3.674 -0.039 RESID 44 (I): C 176.828 176.828 177.641 -0.813 RESID 44 (I): CA 66.397 66.397 65.707 0.690 RESID 44 (I): CB 37.539 37.539 37.965 -0.426 RESID 44 (I): H 8.734 8.734 8.554 0.180 RESID 45 (E): N 120.098 120.098 120.572 -0.474 RESID 45 (E): HA 4.139 4.139 4.027 0.112 RESID 45 (E): C 178.930 178.930 179.204 -0.274 RESID 45 (E): CA 59.489 59.489 59.799 -0.310 RESID 45 (E): CB 29.148 29.148 29.297 -0.149 RESID 45 (E): H 8.099 8.099 8.059 0.040 RESID 46 (K): N 118.360 118.360 118.986 -0.626 RESID 46 (K): HA 4.009 4.009 4.120 -0.111 RESID 46 (K): C 178.775 178.775 178.753 0.022 RESID 46 (K): CA 59.902 59.902 59.009 0.893 RESID 46 (K): CB 32.702 32.702 32.349 0.353 RESID 46 (K): H 7.854 7.854 8.030 -0.176 RESID 47 (A): N 122.551 122.551 122.214 0.337 RESID 47 (A): HA 4.128 4.128 4.011 0.117 RESID 47 (A): C 180.095 180.095 179.353 0.742 RESID 47 (A): CA 55.403 55.403 54.828 0.575 RESID 47 (A): CB 17.705 17.705 18.302 -0.597 RESID 47 (A): H 8.135 8.135 7.755 0.380 RESID 48 (R): N 118.945 118.945 117.630 1.315 RESID 48 (R): HA 4.057 4.057 3.937 0.120 RESID 48 (R): C 179.960 179.960 178.209 1.751 RESID 48 (R): CA 59.287 59.287 59.222 0.065 RESID 48 (R): CB 29.452 29.452 30.140 -0.688 RESID 48 (R): H 8.655 8.655 7.814 0.841 RESID 49 (K): N 119.557 119.557 117.980 1.577 RESID 49 (K): HA 4.057 4.057 4.130 -0.073 RESID 49 (K): C 178.288 178.288 178.266 0.022 RESID 49 (K): CA 58.970 58.970 58.405 0.565 RESID 49 (K): CB 32.653 32.653 31.960 0.693 RESID 49 (K): H 8.058 8.058 7.644 0.414 RESID 50 (Q): N 115.215 115.215 115.486 -0.271 RESID 50 (Q): HA 4.377 4.377 4.333 0.044 RESID 50 (Q): C 176.439 176.439 177.114 -0.675 RESID 50 (Q): CA 55.973 55.973 55.603 0.370 RESID 50 (Q): CB 29.808 29.808 29.255 0.553 RESID 50 (Q): H 7.938 7.938 7.648 0.290 RESID 51 (G): N 109.413 109.413 107.862 1.551 RESID 51 (G): C 174.570 174.570 173.902 0.668 RESID 51 (G): CA 46.595 46.595 45.940 0.655 RESID 51 (G): H 8.070 8.070 7.760 0.310 RESID 52 (R): N 119.414 119.414 118.962 0.452 RESID 52 (R): HA 4.902 4.902 4.777 0.125 RESID 52 (R): C 173.093 173.093 174.217 -1.124 RESID 52 (R): CA 52.977 52.977 52.431 0.546 RESID 52 (R): CB 32.410 32.410 31.688 0.722 RESID 52 (R): H 7.950 7.950 7.504 0.446 RESID 53 (P): HA 5.074 5.074 4.822 0.252 RESID 53 (P): C 174.179 174.179 175.936 -1.757 RESID 53 (P): CA 61.977 61.977 62.814 -0.837 RESID 53 (P): CB 32.534 32.534 32.538 -0.004 RESID 54 (I): N 115.161 115.161 120.624 -5.463 RESID 54 (I): HA 4.958 4.958 4.407 0.551 RESID 54 (I): C 172.097 172.097 173.326 -1.229 RESID 54 (I): CA 58.773 58.773 60.126 -1.353 RESID 54 (I): CB 41.735 41.735 42.021 -0.286 RESID 54 (I): H 7.718 7.718 8.513 -0.795 RESID 55 (V): N 126.019 126.019 128.570 -2.551 RESID 55 (V): HA 4.880 4.880 4.669 0.211 RESID 55 (V): C 173.844 173.844 174.683 -0.839 RESID 55 (V): CA 60.293 60.293 60.871 -0.578 RESID 55 (V): CB 33.268 33.268 32.694 0.574 RESID 55 (V): H 8.352 8.352 8.474 -0.122 RESID 56 (V): N 127.584 127.584 125.795 1.789 RESID 56 (V): HA 4.441 4.441 4.443 -0.002 RESID 56 (V): C 173.968 173.968 174.703 -0.735 RESID 56 (V): CA 60.543 60.543 60.880 -0.337 RESID 56 (V): CB 34.380 34.380 33.701 0.679 RESID 56 (V): H 9.291 9.291 8.699 0.592 RESID 57 (F): N 125.432 125.432 127.990 -2.558 RESID 57 (F): HA 4.930 4.930 4.950 -0.020 RESID 57 (F): C 174.987 174.987 175.386 -0.399 RESID 57 (F): CA 58.208 58.208 57.385 0.823 RESID 57 (F): CB 39.886 39.886 38.348 1.538 RESID 57 (F): H 8.585 8.585 8.423 0.162 RESID 58 (V): N 123.763 123.763 122.896 0.867 RESID 58 (V): HA 4.202 4.202 4.265 -0.063 RESID 58 (V): C 174.791 174.791 175.261 -0.470 RESID 58 (V): CA 60.881 60.881 60.267 0.614 RESID 58 (V): CB 34.712 34.712 34.363 0.349 RESID 58 (V): H 9.008 9.008 8.294 0.714 RESID 59 (R): N 127.924 127.924 124.055 3.869 RESID 59 (R): HA 4.582 4.582 4.593 -0.011 RESID 59 (R): C 177.755 177.755 177.389 0.366 RESID 59 (R): CA 56.538 56.538 56.270 0.268 RESID 59 (R): CB 30.513 30.513 31.125 -0.612 RESID 59 (R): H 8.820 8.820 8.735 0.085 RESID 60 (G): N 110.441 110.441 114.216 -3.775 RESID 60 (G): C 174.818 174.818 173.929 0.889 RESID 60 (G): CA 46.988 46.988 45.447 1.540 RESID 60 (G): H 8.200 8.200 8.510 -0.310 RESID 61 (G): N 109.411 109.411 111.113 -1.702 RESID 61 (G): C 174.550 174.550 174.234 0.316 RESID 61 (G): CA 45.431 45.431 45.750 -0.319 RESID 61 (G): H 7.995 7.995 7.944 0.051 RESID 62 (D): N 122.920 122.920 125.142 -2.222 RESID 62 (D): HA 5.021 5.021 4.701 0.320 RESID 62 (D): C 176.247 176.247 175.811 0.436 RESID 62 (D): CA 52.527 52.527 55.069 -2.542 RESID 62 (D): CB 39.815 39.815 40.350 -0.535 RESID 62 (D): H 8.090 8.090 7.867 0.223 RESID 63 (D): N 121.058 121.058 124.869 -3.811 RESID 63 (D): HA 4.266 4.266 4.263 0.003 RESID 63 (D): C 178.418 178.418 177.445 0.973 RESID 63 (D): CA 57.341 57.341 57.709 -0.368 RESID 63 (D): CB 41.572 41.572 41.510 0.062 RESID 63 (D): H 8.023 8.023 8.123 -0.100 RESID 64 (E): N 119.564 119.564 119.322 0.242 RESID 64 (E): HA 4.051 4.051 3.966 0.085 RESID 64 (E): C 178.321 178.321 178.489 -0.168 RESID 64 (E): CA 59.382 59.382 59.773 -0.391 RESID 64 (E): CB 29.044 29.044 29.510 -0.466 RESID 64 (E): H 8.760 8.760 8.837 -0.077 RESID 65 (R): N 119.839 119.839 118.445 1.394 RESID 65 (R): HA 4.196 4.196 4.083 0.113 RESID 65 (R): C 178.305 178.305 178.622 -0.317 RESID 65 (R): CA 59.052 59.052 59.034 0.018 RESID 65 (R): CB 30.637 30.637 29.957 0.680 RESID 65 (R): H 7.643 7.643 8.424 -0.781 RESID 66 (A): N 118.984 118.984 121.749 -2.765 RESID 66 (A): HA 3.866 3.866 4.114 -0.248 RESID 66 (A): C 178.638 178.638 179.102 -0.464 RESID 66 (A): CA 55.466 55.466 55.156 0.310 RESID 66 (A): CB 18.361 18.361 18.415 -0.054 RESID 66 (A): H 7.782 7.782 7.821 -0.039 RESID 67 (K): N 117.711 117.711 117.436 0.275 RESID 67 (K): HA 4.019 4.019 4.116 -0.097 RESID 67 (K): C 178.363 178.363 178.793 -0.430 RESID 67 (K): CA 59.573 59.573 59.235 0.338 RESID 67 (K): CB 32.224 32.224 32.254 -0.030 RESID 67 (K): H 8.010 8.010 7.932 0.078 RESID 68 (D): N 119.581 119.581 121.098 -1.517 RESID 68 (D): HA 4.414 4.414 4.497 -0.083 RESID 68 (D): C 179.235 179.235 178.657 0.578 RESID 68 (D): CA 57.494 57.494 57.258 0.236 RESID 68 (D): CB 41.387 41.387 40.649 0.738 RESID 68 (D): H 7.999 7.999 8.245 -0.246 RESID 69 (I): N 119.307 119.307 120.604 -1.297 RESID 69 (I): HA 3.593 3.593 3.661 -0.068 RESID 69 (I): C 176.927 176.927 177.970 -1.043 RESID 69 (I): CA 65.226 65.226 65.304 -0.078 RESID 69 (I): CB 37.863 37.863 37.767 0.097 RESID 69 (I): H 8.283 8.283 7.355 0.928 RESID 70 (A): N 121.395 121.395 121.832 -0.437 RESID 70 (A): HA 3.732 3.732 3.710 0.022 RESID 70 (A): C 178.770 178.770 179.080 -0.310 RESID 70 (A): CA 55.541 55.541 55.034 0.507 RESID 70 (A): CB 18.144 18.144 17.540 0.604 RESID 70 (A): H 8.200 8.200 8.004 0.196 RESID 71 (E): N 116.210 116.210 119.720 -3.510 RESID 71 (E): HA 4.146 4.146 4.230 -0.084 RESID 71 (E): C 179.215 179.215 178.615 0.600 RESID 71 (E): CA 59.433 59.433 59.035 0.398 RESID 71 (E): CB 29.584 29.584 29.955 -0.371 RESID 71 (E): H 8.402 8.402 7.956 0.446 RESID 72 (Y): N 121.372 121.372 121.152 0.220 RESID 72 (Y): HA 4.202 4.202 4.092 0.110 RESID 72 (Y): C 176.699 176.699 177.358 -0.659 RESID 72 (Y): CA 61.306 61.306 61.598 -0.292 RESID 72 (Y): CB 38.239 38.239 38.269 -0.030 RESID 72 (Y): H 8.031 8.031 8.018 0.013 RESID 73 (A): N 119.994 119.994 120.065 -0.071 RESID 73 (A): HA 3.611 3.611 3.707 -0.096 RESID 73 (A): C 178.786 178.786 178.830 -0.044 RESID 73 (A): CA 55.171 55.171 55.290 -0.119 RESID 73 (A): CB 18.501 18.501 18.031 0.470 RESID 73 (A): H 8.588 8.588 8.040 0.548 RESID 74 (Q): N 116.775 116.775 118.149 -1.374 RESID 74 (Q): HA 4.307 4.307 4.066 0.241 RESID 74 (Q): C 180.672 180.672 178.401 2.271 RESID 74 (Q): CA 59.176 59.176 58.411 0.765 RESID 74 (Q): CB 29.197 29.197 28.895 0.302 RESID 74 (Q): H 8.382 8.382 7.845 0.537 RESID 75 (K): N 122.969 122.969 119.347 3.622 RESID 75 (K): HA 4.056 4.056 4.037 0.019 RESID 75 (K): C 178.547 178.547 178.627 -0.080 RESID 75 (K): CA 59.227 59.227 58.538 0.689 RESID 75 (K): CB 31.763 31.763 32.192 -0.429 RESID 75 (K): H 8.248 8.248 7.840 0.408 RESID 76 (E): N 117.058 117.058 115.333 1.725 RESID 76 (E): HA 4.095 4.095 4.288 -0.193 RESID 76 (E): C 176.070 176.070 177.057 -0.987 RESID 76 (E): CA 55.858 55.858 55.416 0.442 RESID 76 (E): CB 29.798 29.798 29.316 0.482 RESID 76 (E): H 7.522 7.522 7.436 0.086 RESID 77 (G): N 106.537 106.537 107.080 -0.543 RESID 77 (G): C 174.570 174.570 174.920 -0.350 RESID 77 (G): CA 45.479 45.479 45.562 -0.083 RESID 77 (G): H 7.797 7.797 7.564 0.233 RESID 78 (L): N 121.257 121.257 119.608 1.649 RESID 78 (L): HA 4.406 4.406 4.337 0.069 RESID 78 (L): C 176.139 176.139 177.130 -0.991 RESID 78 (L): CA 54.304 54.304 54.343 -0.039 RESID 78 (L): CB 42.112 42.112 42.608 -0.496 RESID 78 (L): H 8.008 8.008 7.661 0.347 RESID 79 (R): N 121.135 121.135 122.072 -0.937 RESID 79 (R): HA 4.404 4.404 4.200 0.204 RESID 79 (R): C 174.598 174.598 175.481 -0.883 RESID 79 (R): CA 55.884 55.884 56.327 -0.443 RESID 79 (R): CB 31.367 31.367 29.818 1.549 RESID 79 (R): H 8.062 8.062 7.998 0.064 RESID 80 (V): N 123.517 123.517 126.409 -2.892 RESID 80 (V): HA 4.765 4.765 4.599 0.166 RESID 80 (V): C 175.373 175.373 174.763 0.610 RESID 80 (V): CA 61.637 61.637 61.568 0.070 RESID 80 (V): CB 34.003 34.003 32.588 1.415 RESID 80 (V): H 8.377 8.377 8.520 -0.142 RESID 81 (I): N 129.083 129.083 129.604 -0.521 RESID 81 (I): HA 4.883 4.883 4.884 -0.001 RESID 81 (I): C 173.899 173.899 174.668 -0.769 RESID 81 (I): CA 59.726 59.726 59.296 0.430 RESID 81 (I): CB 41.082 41.082 40.055 1.027 RESID 81 (I): H 8.812 8.812 8.703 0.109 RESID 82 (V): N 126.531 126.531 128.636 -2.105 RESID 82 (V): HA 4.987 4.987 4.775 0.212 RESID 82 (V): C 174.164 174.164 175.093 -0.929 RESID 82 (V): CA 60.324 60.324 61.308 -0.984 RESID 82 (V): CB 34.417 34.417 32.922 1.494 RESID 82 (V): H 9.085 9.085 8.504 0.581 RESID 83 (I): N 127.143 127.143 129.037 -1.894 RESID 83 (I): HA 4.904 4.904 4.923 -0.019 RESID 83 (I): C 174.044 174.044 175.572 -1.528 RESID 83 (I): CA 60.016 60.016 60.033 -0.017 RESID 83 (I): CB 39.816 39.816 39.244 0.572 RESID 83 (I): H 9.391 9.391 8.829 0.562 RESID 84 (I): N 126.750 126.750 129.388 -2.638 RESID 84 (I): HA 4.446 4.446 4.545 -0.099 RESID 84 (I): C 174.788 174.788 175.727 -0.939 RESID 84 (I): CA 61.052 61.052 60.690 0.362 RESID 84 (I): CB 40.032 40.032 38.381 1.651 RESID 84 (I): H 8.714 8.714 8.495 0.219 RESID 85 (V): N 127.160 127.160 131.004 -3.844 RESID 85 (V): HA 4.979 4.979 4.951 0.028 RESID 85 (V): C 176.539 176.539 175.024 1.515 RESID 85 (V): CA 60.062 60.062 61.096 -1.034 RESID 85 (V): CB 31.874 31.874 32.431 -0.557 RESID 85 (V): H 8.464 8.464 9.172 -0.708 RESID 86 (S): N 121.723 121.723 122.796 -1.073 RESID 86 (S): HA 4.490 4.490 4.783 -0.293 RESID 86 (S): C 172.447 172.447 172.421 0.026 RESID 86 (S): CA 58.131 58.131 57.075 1.056 RESID 86 (S): CB 64.121 64.121 66.842 -2.721 RESID 86 (S): H 8.725 8.725 8.003 0.722 RESID 87 (Q): N 121.657 121.657 118.161 3.496 RESID 87 (Q): HA 4.569 4.569 4.621 -0.052 RESID 87 (Q): C 175.732 175.732 175.174 0.558 RESID 87 (Q): CA 56.426 56.426 55.777 0.649 RESID 87 (Q): CB 29.119 29.119 29.317 -0.198 RESID 87 (Q): H 8.516 8.516 8.245 0.271 RESID 88 (D): N 121.146 121.146 119.202 1.944 RESID 88 (D): HA 4.700 4.700 4.801 -0.101 RESID 88 (D): C 175.752 175.752 176.264 -0.512 RESID 88 (D): CA 53.079 53.079 52.826 0.253 RESID 88 (D): CB 41.203 41.203 43.265 -2.062 RESID 88 (D): H 8.459 8.459 7.680 0.779 RESID 89 (E): N 125.736 125.736 125.053 0.683 RESID 89 (E): HA 3.934 3.934 3.976 -0.042 RESID 89 (E): C 178.820 178.820 178.156 0.664 RESID 89 (E): CA 59.544 59.544 59.766 -0.222 RESID 89 (E): CB 29.627 29.627 29.499 0.128 RESID 89 (E): H 8.840 8.840 8.914 -0.074 RESID 90 (E): N 119.813 119.813 118.936 0.877 RESID 90 (E): HA 4.236 4.236 4.066 0.170 RESID 90 (E): C 178.385 178.385 178.831 -0.446 RESID 90 (E): CA 58.807 58.807 58.881 -0.074 RESID 90 (E): CB 29.177 29.177 29.022 0.155 RESID 90 (E): H 8.300 8.300 7.958 0.342 RESID 91 (A): N 123.211 123.211 122.378 0.833 RESID 91 (A): HA 4.131 4.131 4.151 -0.020 RESID 91 (A): C 181.895 181.895 180.142 1.753 RESID 91 (A): CA 54.700 54.700 54.952 -0.252 RESID 91 (A): CB 17.881 17.881 18.324 -0.443 RESID 91 (A): H 7.670 7.670 8.155 -0.485 RESID 92 (L): N 118.903 118.903 118.818 0.085 RESID 92 (L): HA 4.005 4.005 3.968 0.037 RESID 92 (L): C 177.951 177.951 179.326 -1.375 RESID 92 (L): CA 57.950 57.950 58.092 -0.142 RESID 92 (L): CB 42.182 42.182 41.695 0.487 RESID 92 (L): H 8.190 8.190 7.527 0.663 RESID 93 (R): N 118.916 118.916 119.173 -0.257 RESID 93 (R): HA 4.098 4.098 4.098 -0.000 RESID 93 (R): C 178.775 178.775 178.847 -0.072 RESID 93 (R): CA 59.342 59.342 60.134 -0.792 RESID 93 (R): CB 30.145 30.145 30.181 -0.036 RESID 93 (R): H 7.868 7.868 8.464 -0.596 RESID 94 (K): N 118.989 118.989 118.921 0.068 RESID 94 (K): HA 4.057 4.057 4.195 -0.138 RESID 94 (K): C 179.270 179.270 179.095 0.175 RESID 94 (K): CA 59.235 59.235 59.423 -0.188 RESID 94 (K): CB 32.434 32.434 32.250 0.184 RESID 94 (K): H 8.236 8.236 8.184 0.052 RESID 95 (G): N 107.084 107.084 107.276 -0.192 RESID 95 (G): C 175.285 175.285 175.925 -0.640 RESID 95 (G): CA 47.045 47.045 46.908 0.137 RESID 95 (G): H 8.296 8.296 7.861 0.435 RESID 96 (Y): N 121.591 121.591 123.404 -1.813 RESID 96 (Y): HA 4.046 4.046 4.182 -0.136 RESID 96 (Y): C 176.428 176.428 177.502 -1.074 RESID 96 (Y): CA 61.444 61.444 60.622 0.822 RESID 96 (Y): CB 38.590 38.590 38.593 -0.003 RESID 96 (Y): H 8.372 8.372 7.931 0.441 RESID 97 (E): N 117.883 117.883 117.558 0.325 RESID 97 (E): HA 3.831 3.831 3.696 0.135 RESID 97 (E): C 178.775 178.775 179.157 -0.382 RESID 97 (E): CA 59.249 59.249 58.762 0.487 RESID 97 (E): CB 29.542 29.542 29.386 0.156 RESID 97 (E): H 8.205 8.205 8.092 0.113 RESID 98 (D): N 117.644 117.644 120.765 -3.121 RESID 98 (D): HA 4.345 4.345 4.409 -0.064 RESID 98 (D): C 177.978 177.978 178.019 -0.041 RESID 98 (D): CA 57.113 57.113 57.156 -0.043 RESID 98 (D): CB 41.991 41.991 40.992 0.999 RESID 98 (D): H 8.139 8.139 8.030 0.109 RESID 99 (K): N 116.691 116.691 118.088 -1.397 RESID 99 (K): HA 4.024 4.024 4.230 -0.206 RESID 99 (K): C 178.061 178.061 178.777 -0.716 RESID 99 (K): CA 58.006 58.006 58.289 -0.283 RESID 99 (K): CB 32.376 32.376 32.530 -0.154 RESID 99 (K): H 7.886 7.886 7.514 0.372 RESID 100 (K): N 120.645 120.645 120.313 0.332 RESID 100 (K): HA 4.074 4.074 4.100 -0.026 RESID 100 (K): C 180.486 180.486 178.025 2.461 RESID 100 (K): CA 58.183 58.183 58.644 -0.461 RESID 100 (K): CB 31.366 31.366 31.966 -0.600 RESID 100 (K): H 8.395 8.395 7.512 0.883 RESID 101 (K): N 119.297 119.297 118.513 0.784 RESID 101 (K): HA 4.082 4.082 4.000 0.082 RESID 101 (K): C 177.669 177.669 178.147 -0.478 RESID 101 (K): CA 58.466 58.466 58.487 -0.021 RESID 101 (K): CB 32.245 32.245 32.323 -0.078 RESID 101 (K): H 7.713 7.713 7.473 0.240 RESID 102 (K): N 116.847 116.847 116.573 0.274 RESID 102 (K): HA 4.093 4.093 4.095 -0.002 RESID 102 (K): C 176.357 176.357 175.816 0.541 RESID 102 (K): CA 55.789 55.789 55.843 -0.054 RESID 102 (K): CB 32.003 32.003 32.305 -0.302 RESID 102 (K): H 7.124 7.124 7.286 -0.162 RESID 103 (G): N 105.781 105.781 106.928 -1.147 RESID 103 (G): C 174.378 174.378 174.056 0.322 RESID 103 (G): CA 45.054 45.054 44.944 0.110 RESID 103 (G): H 7.771 7.771 7.226 0.545 RESID 104 (Y): N 119.257 119.257 118.288 0.969 RESID 104 (Y): HA 4.938 4.938 4.545 0.393 RESID 104 (Y): C 175.223 175.223 175.432 -0.209 RESID 104 (Y): CA 54.451 54.451 55.536 -1.085 RESID 104 (Y): CB 37.745 37.745 40.480 -2.735 RESID 104 (Y): H 6.914 6.914 7.197 -0.283 RESID 105 (D): N 122.574 122.574 124.213 -1.639 RESID 105 (D): HA 4.781 4.781 4.586 0.195 RESID 105 (D): C 174.818 174.818 175.144 -0.326 RESID 105 (D): CA 54.215 54.215 55.127 -0.912 RESID 105 (D): CB 41.801 41.801 40.535 1.266 RESID 105 (D): H 8.223 8.223 8.573 -0.350 RESID 106 (V): N 121.990 121.990 124.054 -2.064 RESID 106 (V): HA 5.257 5.257 4.500 0.757 RESID 106 (V): C 173.835 173.835 175.447 -1.612 RESID 106 (V): CA 60.042 60.042 61.523 -1.481 RESID 106 (V): CB 34.379 34.379 32.642 1.737 RESID 106 (V): H 7.876 7.876 7.931 -0.055 RESID 107 (Y): N 125.444 125.444 128.277 -2.833 RESID 107 (Y): HA 5.007 5.007 4.868 0.139 RESID 107 (Y): C 174.765 174.765 175.422 -0.657 RESID 107 (Y): CA 56.065 56.065 56.557 -0.492 RESID 107 (Y): CB 41.889 41.889 40.739 1.150 RESID 107 (Y): H 9.400 9.400 8.713 0.687 RESID 108 (T): N 111.100 111.100 112.522 -1.422 RESID 108 (T): HA 5.212 5.212 5.179 0.033 RESID 108 (T): C 174.350 174.350 173.639 0.711 RESID 108 (T): CA 59.514 59.514 59.639 -0.125 RESID 108 (T): CB 70.911 70.911 71.579 -0.668 RESID 108 (T): H 8.801 8.801 8.312 0.489 RESID 109 (S): N 114.650 114.650 116.090 -1.440 RESID 109 (S): HA 4.901 4.901 4.869 0.032 RESID 109 (S): C 172.399 172.399 173.470 -1.071 RESID 109 (S): CA 57.974 57.974 56.602 1.372 RESID 109 (S): CB 67.764 67.764 66.163 1.601 RESID 109 (S): H 8.565 8.565 8.211 0.354 RESID 110 (R): N 119.807 119.807 119.050 0.757 RESID 110 (R): HA 5.009 5.009 4.619 0.390 RESID 110 (R): C 175.995 175.995 175.610 0.385 RESID 110 (R): CA 56.009 56.009 56.328 -0.319 RESID 110 (R): CB 31.817 31.817 33.353 -1.536 RESID 110 (R): H 8.948 8.948 8.274 0.674 RESID 111 (N): N 110.690 110.690 113.747 -3.057 RESID 111 (N): HA 4.633 4.633 4.882 -0.249 RESID 111 (N): C 174.460 174.460 174.575 -0.115 RESID 111 (N): CA 51.370 51.370 52.845 -1.475 RESID 111 (N): CB 40.117 40.117 38.812 1.305 RESID 111 (N): H 7.426 7.426 8.097 -0.671 RESID 112 (E): N 119.451 119.451 118.755 0.696 RESID 112 (E): HA 3.808 3.808 3.973 -0.165 RESID 112 (E): C 176.445 176.445 177.565 -1.120 RESID 112 (E): CA 60.193 60.193 59.733 0.460 RESID 112 (E): CB 30.606 30.606 29.468 1.138 RESID 112 (E): H 9.529 9.529 8.754 0.775 RESID 113 (D): N 120.739 120.739 119.568 1.171 RESID 113 (D): HA 4.369 4.369 4.369 0.000 RESID 113 (D): C 179.043 179.043 178.856 0.187 RESID 113 (D): CA 58.105 58.105 57.747 0.358 RESID 113 (D): CB 40.947 40.947 40.310 0.637 RESID 113 (D): H 8.256 8.256 8.410 -0.154 RESID 114 (E): N 119.817 119.817 119.713 0.104 RESID 114 (E): HA 4.050 4.050 4.067 -0.017 RESID 114 (E): C 178.770 178.770 178.702 0.068 RESID 114 (E): CA 59.240 59.240 59.263 -0.023 RESID 114 (E): CB 30.656 30.656 28.917 1.739 RESID 114 (E): H 8.577 8.577 7.861 0.716 RESID 115 (A): N 121.470 121.470 122.586 -1.116 RESID 115 (A): HA 4.055 4.055 4.020 0.035 RESID 115 (A): C 178.962 178.962 179.183 -0.221 RESID 115 (A): CA 55.213 55.213 55.520 -0.307 RESID 115 (A): CB 19.857 19.857 18.307 1.550 RESID 115 (A): H 8.358 8.358 7.885 0.473 RESID 116 (K): N 117.285 117.285 118.298 -1.013 RESID 116 (K): HA 3.658 3.658 4.077 -0.419 RESID 116 (K): C 178.583 178.583 178.948 -0.365 RESID 116 (K): CA 60.917 60.917 59.352 1.565 RESID 116 (K): CB 32.811 32.811 32.380 0.431 RESID 116 (K): H 8.350 8.350 7.943 0.407 RESID 117 (K): N 118.433 118.433 119.839 -1.406 RESID 117 (K): HA 3.986 3.986 4.039 -0.053 RESID 117 (K): C 179.380 179.380 179.198 0.182 RESID 117 (K): CA 59.605 59.605 59.695 -0.090 RESID 117 (K): CB 32.382 32.382 32.480 -0.098 RESID 117 (K): H 7.345 7.345 7.727 -0.382 RESID 118 (K): N 118.166 118.166 118.415 -0.249 RESID 118 (K): HA 3.939 3.939 3.934 0.005 RESID 118 (K): C 178.088 178.088 178.831 -0.743 RESID 118 (K): CA 57.556 57.556 57.871 -0.315 RESID 118 (K): CB 31.140 31.140 31.820 -0.680 RESID 118 (K): H 8.130 8.130 8.117 0.013 RESID 119 (L): N 120.654 120.654 121.092 -0.438 RESID 119 (L): HA 3.784 3.784 4.069 -0.285 RESID 119 (L): C 177.567 177.567 178.202 -0.635 RESID 119 (L): CA 57.914 57.914 58.230 -0.316 RESID 119 (L): CB 42.174 42.174 41.996 0.178 RESID 119 (L): H 8.592 8.592 7.975 0.617 RESID 120 (K): N 118.314 118.314 118.486 -0.172 RESID 120 (K): HA 3.545 3.545 3.815 -0.270 RESID 120 (K): C 178.624 178.624 179.303 -0.679 RESID 120 (K): CA 60.290 60.290 59.776 0.514 RESID 120 (K): CB 31.764 31.764 32.294 -0.530 RESID 120 (K): H 7.753 7.753 7.544 0.209 RESID 121 (E): N 118.446 118.446 119.776 -1.330 RESID 121 (E): HA 4.006 4.006 4.452 -0.446 RESID 121 (E): C 178.744 178.744 178.834 -0.090 RESID 121 (E): CA 59.539 59.539 59.085 0.454 RESID 121 (E): CB 29.363 29.363 29.590 -0.227 RESID 121 (E): H 7.777 7.777 8.247 -0.470 RESID 122 (A): N 121.333 121.333 122.233 -0.900 RESID 122 (A): HA 3.956 3.956 4.331 -0.375 RESID 122 (A): C 179.973 179.973 179.360 0.613 RESID 122 (A): CA 54.960 54.960 54.867 0.093 RESID 122 (A): CB 18.428 18.428 18.772 -0.344 RESID 122 (A): H 8.229 8.229 7.876 0.353 RESID 123 (L): N 118.790 118.790 118.119 0.671 RESID 123 (L): HA 3.780 3.780 4.088 -0.308 RESID 123 (L): C 179.703 179.703 179.773 -0.070 RESID 123 (L): CA 57.889 57.889 57.184 0.705 RESID 123 (L): CB 40.852 40.852 41.599 -0.747 RESID 123 (L): H 8.177 8.177 7.794 0.383 RESID 124 (E): N 120.881 120.881 119.202 1.679 RESID 124 (E): HA 4.144 4.144 4.175 -0.031 RESID 124 (E): C 179.732 179.732 178.326 1.406 RESID 124 (E): CA 59.439 59.439 59.256 0.183 RESID 124 (E): CB 29.520 29.520 29.564 -0.044 RESID 124 (E): H 8.393 8.393 8.032 0.361 RESID 125 (K): N 119.526 119.526 118.311 1.215 RESID 125 (K): HA 4.259 4.259 4.271 -0.012 RESID 125 (K): C 177.862 177.862 178.191 -0.329 RESID 125 (K): CA 57.945 57.945 57.581 0.364 RESID 125 (K): CB 32.357 32.357 31.980 0.376 RESID 125 (K): H 8.290 8.290 7.971 0.319 RESID 126 (S): N 114.103 114.103 112.847 1.256 RESID 126 (S): HA 4.385 4.385 4.501 -0.116 RESID 126 (S): C 174.460 174.460 175.071 -0.611 RESID 126 (S): CA 59.611 59.611 58.312 1.299 RESID 126 (S): CB 63.479 63.479 63.790 -0.311 RESID 126 (S): H 7.702 7.702 7.573 0.129 RESID 127 (G): N 108.584 108.584 109.363 -0.779 RESID 127 (G): C 174.103 174.103 175.522 -1.419 RESID 127 (G): CA 45.437 45.437 45.828 -0.391 RESID 127 (G): H 7.933 7.933 7.674 0.259 RESID 128 (S): N 115.990 115.990 116.821 -0.831 RESID 128 (S): HA 4.590 4.590 4.418 0.172 RESID 128 (S): C 174.412 174.412 175.221 -0.809 RESID 128 (S): CA 57.986 57.986 59.808 -1.822 RESID 128 (S): CB 63.336 63.336 64.207 -0.871 RESID 128 (S): H 8.091 8.091 7.946 0.145 RESID 129 (L): N 125.492 125.492 117.922 7.570 RESID 129 (L): HA 4.441 4.441 4.028 0.413 RESID 129 (L): C 177.084 177.084 176.112 0.972 RESID 129 (L): CA 54.876 54.876 56.122 -1.246 RESID 129 (L): CB 42.309 42.309 41.353 0.956 RESID 129 (L): H 8.262 8.262 7.710 0.552 RESID 130 (E): N 121.006 121.006 119.891 1.115 RESID 130 (E): HA 3.975 3.975 3.816 0.159 RESID 130 (E): C 176.435 176.435 175.673 0.762 RESID 130 (E): CA 56.812 56.812 54.332 2.480 RESID 130 (E): CB 30.279 30.279 31.357 -1.078 RESID 130 (E): H 8.398 8.398 8.255 0.143 RESID 131 (H): HA 4.591 4.591 4.303 0.288 RESID 131 (H): C 174.179 174.179 174.639 -0.460 RESID 131 (H): CA 56.149 56.149 56.573 -0.424 RESID 131 (H): CB 30.831 30.831 28.096 2.735 RESID 132 (H): N 125.794 125.794 124.746 1.048 RESID 132 (H): HA 4.416 4.416 4.508 -0.092 RESID 132 (H): C 179.523 179.523 175.744 3.779 RESID 132 (H): CA 57.516 57.516 56.011 1.504 RESID 132 (H): CB 31.008 31.008 31.360 -0.352 RESID 132 (H): H 7.935 7.935 8.066 -0.131 N HA C CA CB H RESID 3 (V): 1.732 0.577 -0.722 -1.144 1.176 -0.446 RESID 4 (V): -2.492 0.088 -1.796 -1.037 1.276 0.155 RESID 5 (I): -1.597 0.286 -0.422 -0.946 0.268 -0.144 RESID 6 (L): -0.753 0.031 -1.314 -0.122 2.215 0.482 RESID 7 (V): -3.281 0.305 -1.217 -1.107 0.421 0.145 RESID 8 (L): -0.682 0.327 -0.880 -0.444 1.103 0.357 RESID 9 (T): -1.005 -0.209 -2.272 0.561 -0.396 -0.615 RESID 10 (G): -3.924 ----- -0.695 -0.499 ----- -0.819 RESID 11 (D): 0.921 0.076 0.248 0.245 -0.279 0.072 RESID 12 (E): ----- 0.201 0.842 -1.021 -0.695 ----- RESID 13 (R): 2.173 0.066 1.162 0.955 0.028 0.995 RESID 14 (I): 0.360 -0.036 0.073 0.113 -0.361 -0.099 RESID 15 (A): -0.721 0.243 -0.294 0.817 0.281 0.058 RESID 16 (E): 0.555 0.252 -0.771 -0.400 0.173 0.200 RESID 17 (E): 0.817 -0.110 1.144 1.329 -0.141 0.106 RESID 18 (L): -0.227 -0.108 -0.523 0.459 -0.922 0.624 RESID 19 (R): 1.985 -0.376 0.551 0.993 -0.792 0.208 RESID 20 (K): -0.222 -0.114 0.176 0.282 0.711 -0.022 RESID 21 (E): 1.363 -0.161 0.004 0.397 0.015 0.160 RESID 22 (V): -0.708 -0.181 -1.781 -0.031 0.121 0.530 RESID 23 (Q): -0.737 -0.143 -0.548 0.018 -0.053 -0.298 RESID 24 (K): 0.237 -0.224 -0.754 0.675 0.215 0.036 RESID 25 (H): 0.728 -0.196 0.820 1.019 0.339 -0.139 RESID 26 (D): -2.066 -0.252 -0.543 -0.634 -0.700 0.320 RESID 27 (P): ----- 0.019 0.072 -0.059 -0.391 ----- RESID 28 (N): -0.826 0.040 -0.006 -0.460 0.039 0.654 RESID 29 (V): -0.590 -0.063 -0.384 -0.369 1.062 -0.150 RESID 30 (K): 2.869 -0.074 -0.634 1.174 -1.968 0.608 RESID 31 (T): -0.557 0.447 0.808 -1.530 0.925 -0.079 RESID 32 (V): -3.786 0.223 -0.811 0.275 -0.203 0.630 RESID 33 (P): ----- 0.022 -0.390 -0.108 0.397 ----- RESID 34 (T): 4.869 0.031 0.753 -0.469 -0.710 0.722 RESID 35 (K): ----- 0.027 -0.578 0.188 0.117 ----- RESID 36 (D): 0.356 0.135 0.231 -0.049 0.280 0.079 RESID 37 (K): ----- 0.144 -0.068 -0.446 0.485 ----- RESID 38 (E): 1.668 0.286 -0.705 -0.785 0.035 0.092 RESID 39 (K): 0.095 0.440 -1.693 -2.187 0.228 0.755 RESID 40 (V): -2.516 -0.112 -0.211 0.831 0.416 -0.811 RESID 41 (K): -1.104 0.057 0.000 1.165 -0.279 0.641 RESID 42 (E): 2.175 0.014 0.495 0.056 0.778 0.491 RESID 43 (E): -1.122 0.140 0.681 -0.205 -0.670 0.178 RESID 44 (I): 2.335 -0.039 -0.813 0.690 -0.426 0.180 RESID 45 (E): -0.474 0.112 -0.274 -0.310 -0.149 0.040 RESID 46 (K): -0.626 -0.111 0.022 0.893 0.353 -0.176 RESID 47 (A): 0.337 0.117 0.742 0.575 -0.597 0.380 RESID 48 (R): 1.315 0.120 1.751 0.065 -0.688 0.841 RESID 49 (K): 1.577 -0.073 0.022 0.565 0.693 0.414 RESID 50 (Q): -0.271 0.044 -0.675 0.370 0.553 0.290 RESID 51 (G): 1.551 ----- 0.668 0.655 ----- 0.310 RESID 52 (R): 0.452 0.125 -1.124 0.546 0.722 0.446 RESID 53 (P): ----- 0.252 -1.757 -0.837 -0.004 ----- RESID 54 (I): -5.463 0.551 -1.229 -1.353 -0.286 -0.795 RESID 55 (V): -2.551 0.211 -0.839 -0.578 0.574 -0.122 RESID 56 (V): 1.789 -0.002 -0.735 -0.337 0.679 0.592 RESID 57 (F): -2.558 -0.020 -0.399 0.823 1.538 0.162 RESID 58 (V): 0.867 -0.063 -0.470 0.614 0.349 0.714 RESID 59 (R): 3.869 -0.011 0.366 0.268 -0.612 0.085 RESID 60 (G): -3.775 ----- 0.889 1.540 ----- -0.310 RESID 61 (G): -1.702 ----- 0.316 -0.319 ----- 0.051 RESID 62 (D): -2.222 0.320 0.436 -2.542 -0.535 0.223 RESID 63 (D): -3.811 0.003 0.973 -0.368 0.062 -0.100 RESID 64 (E): 0.242 0.085 -0.168 -0.391 -0.466 -0.077 RESID 65 (R): 1.394 0.113 -0.317 0.018 0.680 -0.781 RESID 66 (A): -2.765 -0.248 -0.464 0.310 -0.054 -0.039 RESID 67 (K): 0.275 -0.097 -0.430 0.338 -0.030 0.078 RESID 68 (D): -1.517 -0.083 0.578 0.236 0.738 -0.246 RESID 69 (I): -1.297 -0.068 -1.043 -0.078 0.097 0.928 RESID 70 (A): -0.437 0.022 -0.310 0.507 0.604 0.196 RESID 71 (E): -3.510 -0.084 0.600 0.398 -0.371 0.446 RESID 72 (Y): 0.220 0.110 -0.659 -0.292 -0.030 0.013 RESID 73 (A): -0.071 -0.096 -0.044 -0.119 0.470 0.548 RESID 74 (Q): -1.374 0.241 2.271 0.765 0.302 0.537 RESID 75 (K): 3.622 0.019 -0.080 0.689 -0.429 0.408 RESID 76 (E): 1.725 -0.193 -0.987 0.442 0.482 0.086 RESID 77 (G): -0.543 ----- -0.350 -0.083 ----- 0.233 RESID 78 (L): 1.649 0.069 -0.991 -0.039 -0.496 0.347 RESID 79 (R): -0.937 0.204 -0.883 -0.443 1.549 0.064 RESID 80 (V): -2.892 0.166 0.610 0.070 1.415 -0.142 RESID 81 (I): -0.521 -0.001 -0.769 0.430 1.027 0.109 RESID 82 (V): -2.105 0.212 -0.929 -0.984 1.494 0.581 RESID 83 (I): -1.894 -0.019 -1.528 -0.017 0.572 0.562 RESID 84 (I): -2.638 -0.099 -0.939 0.362 1.651 0.219 RESID 85 (V): -3.844 0.028 1.515 -1.034 -0.557 -0.708 RESID 86 (S): -1.073 -0.293 0.026 1.056 -2.721 0.722 RESID 87 (Q): 3.496 -0.052 0.558 0.649 -0.198 0.271 RESID 88 (D): 1.944 -0.101 -0.512 0.253 -2.062 0.779 RESID 89 (E): 0.683 -0.042 0.664 -0.222 0.128 -0.074 RESID 90 (E): 0.877 0.170 -0.446 -0.074 0.155 0.342 RESID 91 (A): 0.833 -0.020 1.753 -0.252 -0.443 -0.485 RESID 92 (L): 0.085 0.037 -1.375 -0.142 0.487 0.663 RESID 93 (R): -0.257 -0.000 -0.072 -0.792 -0.036 -0.596 RESID 94 (K): 0.068 -0.138 0.175 -0.188 0.184 0.052 RESID 95 (G): -0.192 ----- -0.640 0.137 ----- 0.435 RESID 96 (Y): -1.813 -0.136 -1.074 0.822 -0.003 0.441 RESID 97 (E): 0.325 0.135 -0.382 0.487 0.156 0.113 RESID 98 (D): -3.121 -0.064 -0.041 -0.043 0.999 0.109 RESID 99 (K): -1.397 -0.206 -0.716 -0.283 -0.154 0.372 RESID 100 (K): 0.332 -0.026 2.461 -0.461 -0.600 0.883 RESID 101 (K): 0.784 0.082 -0.478 -0.021 -0.078 0.240 RESID 102 (K): 0.274 -0.002 0.541 -0.054 -0.302 -0.162 RESID 103 (G): -1.147 ----- 0.322 0.110 ----- 0.545 RESID 104 (Y): 0.969 0.393 -0.209 -1.085 -2.735 -0.283 RESID 105 (D): -1.639 0.195 -0.326 -0.912 1.266 -0.350 RESID 106 (V): -2.064 0.757 -1.612 -1.481 1.737 -0.055 RESID 107 (Y): -2.833 0.139 -0.657 -0.492 1.150 0.687 RESID 108 (T): -1.422 0.033 0.711 -0.125 -0.668 0.489 RESID 109 (S): -1.440 0.032 -1.071 1.372 1.601 0.354 RESID 110 (R): 0.757 0.390 0.385 -0.319 -1.536 0.674 RESID 111 (N): -3.057 -0.249 -0.115 -1.475 1.305 -0.671 RESID 112 (E): 0.696 -0.165 -1.120 0.460 1.138 0.775 RESID 113 (D): 1.171 0.000 0.187 0.358 0.637 -0.154 RESID 114 (E): 0.104 -0.017 0.068 -0.023 1.739 0.716 RESID 115 (A): -1.116 0.035 -0.221 -0.307 1.550 0.473 RESID 116 (K): -1.013 -0.419 -0.365 1.565 0.431 0.407 RESID 117 (K): -1.406 -0.053 0.182 -0.090 -0.098 -0.382 RESID 118 (K): -0.249 0.005 -0.743 -0.315 -0.680 0.013 RESID 119 (L): -0.438 -0.285 -0.635 -0.316 0.178 0.617 RESID 120 (K): -0.172 -0.270 -0.679 0.514 -0.530 0.209 RESID 121 (E): -1.330 -0.446 -0.090 0.454 -0.227 -0.470 RESID 122 (A): -0.900 -0.375 0.613 0.093 -0.344 0.353 RESID 123 (L): 0.671 -0.308 -0.070 0.705 -0.747 0.383 RESID 124 (E): 1.679 -0.031 1.406 0.183 -0.044 0.361 RESID 125 (K): 1.215 -0.012 -0.329 0.364 0.376 0.319 RESID 126 (S): 1.256 -0.116 -0.611 1.299 -0.311 0.129 RESID 127 (G): -0.779 ----- -1.419 -0.391 ----- 0.259 RESID 128 (S): -0.831 0.172 -0.809 -1.822 -0.871 0.145 RESID 129 (L): 7.570 0.413 0.972 -1.246 0.956 0.552 RESID 130 (E): 1.115 0.159 0.762 2.480 -1.078 0.143 RESID 131 (H): ----- 0.288 -0.460 -0.424 2.735 ----- RESID 132 (H): 1.048 -0.092 3.779 1.504 -0.352 -0.131 DATA CS_STAT_INFO N RMS: 1.945 ppm Count: 124 Average Difference: 0.258 +/- 1.935 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 140 Average Difference: -0.050 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 131 Average Difference: 0.164 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 0.775 ppm Count: 131 Average Difference: -0.015 +/- 0.778 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 122 Average Difference: -0.144 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 124 Average Difference: -0.183 +/- 0.400 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 105.639 3.703 RESID 2 (G): C 172.736 172.736 171.523 1.213 RESID 2 (G): CA 45.656 45.656 45.737 -0.081 RESID 2 (G): H 8.632 8.632 8.381 0.251 RESID 3 (V): N 123.457 123.457 118.907 4.550 RESID 3 (V): HA 4.981 4.981 4.622 0.359 RESID 3 (V): C 173.780 173.780 174.519 -0.739 RESID 3 (V): CA 60.350 60.350 61.691 -1.341 RESID 3 (V): CB 36.113 36.113 36.229 -0.116 RESID 3 (V): H 7.516 7.516 7.862 -0.346 RESID 4 (V): N 125.375 125.375 125.603 -0.228 RESID 4 (V): HA 4.531 4.531 4.735 -0.204 RESID 4 (V): C 173.185 173.185 174.948 -1.763 RESID 4 (V): CA 60.501 60.501 61.079 -0.578 RESID 4 (V): CB 33.795 33.795 33.596 0.199 RESID 4 (V): H 8.810 8.810 8.785 0.025 RESID 5 (I): N 127.180 127.180 128.656 -1.476 RESID 5 (I): HA 4.869 4.869 4.600 0.269 RESID 5 (I): C 174.303 174.303 174.963 -0.660 RESID 5 (I): CA 59.410 59.410 60.139 -0.730 RESID 5 (I): CB 38.643 38.643 38.618 0.025 RESID 5 (I): H 8.800 8.800 8.950 -0.150 RESID 6 (L): N 129.025 129.025 129.223 -0.198 RESID 6 (L): HA 5.013 5.013 4.714 0.299 RESID 6 (L): C 174.847 174.847 176.356 -1.509 RESID 6 (L): CA 53.468 53.468 53.838 -0.370 RESID 6 (L): CB 44.293 44.293 41.982 2.311 RESID 6 (L): H 9.424 9.424 8.980 0.444 RESID 7 (V): N 123.364 123.364 126.392 -3.028 RESID 7 (V): HA 4.657 4.657 4.355 0.302 RESID 7 (V): C 174.210 174.210 175.113 -0.903 RESID 7 (V): CA 60.827 60.827 61.847 -1.020 RESID 7 (V): CB 32.253 32.253 32.074 0.179 RESID 7 (V): H 8.653 8.653 8.798 -0.145 RESID 8 (L): N 130.560 130.560 130.776 -0.216 RESID 8 (L): HA 5.296 5.296 5.271 0.025 RESID 8 (L): C 175.744 175.744 176.825 -1.081 RESID 8 (L): CA 53.886 53.886 53.919 -0.033 RESID 8 (L): CB 42.496 42.496 41.479 1.017 RESID 8 (L): H 9.069 9.069 8.530 0.539 RESID 9 (T): N 112.810 112.810 113.833 -1.023 RESID 9 (T): HA 4.959 4.959 5.315 -0.356 RESID 9 (T): C 174.213 174.213 176.212 -1.999 RESID 9 (T): CA 59.948 59.948 59.219 0.729 RESID 9 (T): CB 70.756 70.756 71.654 -0.898 RESID 9 (T): H 8.028 8.028 8.457 -0.428 RESID 10 (G): N 107.740 107.740 112.008 -4.268 RESID 10 (G): C 173.064 173.064 174.248 -1.184 RESID 10 (G): CA 45.430 45.430 46.107 -0.677 RESID 10 (G): H 7.827 7.827 8.720 -0.893 RESID 11 (D): N 119.119 119.119 120.655 -1.536 RESID 11 (D): HA 4.853 4.853 4.783 0.070 RESID 11 (D): C 176.118 176.118 176.395 -0.277 RESID 11 (D): CA 52.972 52.972 53.970 -0.998 RESID 11 (D): CB 43.241 43.241 41.289 1.952 RESID 11 (D): H 7.642 7.642 7.998 -0.356 RESID 12 (E): HA 4.100 4.100 3.850 0.250 RESID 12 (E): C 178.508 178.508 177.973 0.535 RESID 12 (E): CA 58.464 58.464 59.287 -0.823 RESID 12 (E): CB 29.333 29.333 30.032 -0.699 RESID 13 (R): N 121.589 121.589 118.423 3.166 RESID 13 (R): HA 4.137 4.137 4.054 0.083 RESID 13 (R): C 179.625 179.625 178.477 1.148 RESID 13 (R): CA 59.418 59.418 58.920 0.498 RESID 13 (R): CB 29.355 29.355 29.609 -0.254 RESID 13 (R): H 8.593 8.593 8.268 0.325 RESID 14 (I): N 119.911 119.911 118.293 1.618 RESID 14 (I): HA 3.650 3.650 3.837 -0.187 RESID 14 (I): C 177.727 177.727 177.635 0.092 RESID 14 (I): CA 65.158 65.158 64.432 0.726 RESID 14 (I): CB 37.339 37.339 37.552 -0.213 RESID 14 (I): H 7.823 7.823 7.631 0.192 RESID 15 (A): N 121.015 121.015 121.402 -0.387 RESID 15 (A): HA 3.719 3.719 3.975 -0.256 RESID 15 (A): C 178.994 178.994 179.426 -0.432 RESID 15 (A): CA 55.890 55.890 55.228 0.661 RESID 15 (A): CB 17.851 17.851 18.069 -0.218 RESID 15 (A): H 7.610 7.610 7.669 -0.059 RESID 16 (E): N 117.655 117.655 117.580 0.075 RESID 16 (E): HA 4.134 4.134 3.856 0.278 RESID 16 (E): C 178.517 178.517 179.112 -0.595 RESID 16 (E): CA 58.279 58.279 58.847 -0.568 RESID 16 (E): CB 29.222 29.222 29.099 0.123 RESID 16 (E): H 7.808 7.808 7.664 0.144 RESID 17 (E): N 119.648 119.648 119.052 0.596 RESID 17 (E): HA 4.054 4.054 4.124 -0.070 RESID 17 (E): C 180.213 180.213 179.352 0.861 RESID 17 (E): CA 59.234 59.234 58.437 0.798 RESID 17 (E): CB 29.152 29.152 29.338 -0.186 RESID 17 (E): H 8.002 8.002 7.469 0.533 RESID 18 (L): N 119.118 119.118 119.548 -0.430 RESID 18 (L): HA 4.100 4.100 4.143 -0.043 RESID 18 (L): C 178.233 178.233 178.599 -0.366 RESID 18 (L): CA 57.806 57.806 57.355 0.451 RESID 18 (L): CB 40.871 40.871 41.779 -0.908 RESID 18 (L): H 8.554 8.554 8.226 0.328 RESID 19 (R): N 122.158 122.158 119.936 2.222 RESID 19 (R): HA 3.815 3.815 3.849 -0.034 RESID 19 (R): C 178.686 178.686 178.311 0.375 RESID 19 (R): CA 60.916 60.916 59.758 1.158 RESID 19 (R): CB 29.339 29.339 29.709 -0.370 RESID 19 (R): H 8.274 8.274 7.735 0.539 RESID 20 (K): N 118.130 118.130 116.678 1.452 RESID 20 (K): HA 3.935 3.935 4.143 -0.208 RESID 20 (K): C 179.078 179.078 178.910 0.168 RESID 20 (K): CA 59.753 59.753 59.054 0.699 RESID 20 (K): CB 32.440 32.440 31.863 0.577 RESID 20 (K): H 7.977 7.977 7.781 0.196 RESID 21 (E): N 120.451 120.451 120.001 0.450 RESID 21 (E): HA 4.055 4.055 4.186 -0.131 RESID 21 (E): C 178.995 178.995 179.032 -0.037 RESID 21 (E): CA 59.103 59.103 59.008 0.095 RESID 21 (E): CB 29.163 29.163 29.219 -0.056 RESID 21 (E): H 7.813 7.813 7.736 0.077 RESID 22 (V): N 119.654 119.654 120.909 -1.255 RESID 22 (V): HA 3.440 3.440 3.532 -0.092 RESID 22 (V): C 176.428 176.428 177.787 -1.359 RESID 22 (V): CA 67.121 67.121 67.068 0.053 RESID 22 (V): CB 31.452 31.452 31.670 -0.218 RESID 22 (V): H 8.146 8.146 8.162 -0.016 RESID 23 (Q): N 116.884 116.884 117.926 -1.042 RESID 23 (Q): HA 3.952 3.952 4.098 -0.146 RESID 23 (Q): C 177.429 177.429 178.435 -1.006 RESID 23 (Q): CA 58.767 58.767 58.637 0.130 RESID 23 (Q): CB 28.551 28.551 28.588 -0.037 RESID 23 (Q): H 7.588 7.588 7.855 -0.267 RESID 24 (K): N 116.529 116.529 118.107 -1.578 RESID 24 (K): HA 3.996 3.996 4.101 -0.105 RESID 24 (K): C 177.508 177.508 178.679 -1.171 RESID 24 (K): CA 58.414 58.414 58.467 -0.053 RESID 24 (K): CB 32.917 32.917 32.610 0.307 RESID 24 (K): H 7.544 7.544 7.598 -0.054 RESID 25 (H): N 119.657 119.657 118.269 1.388 RESID 25 (H): HA 4.253 4.253 4.366 -0.113 RESID 25 (H): C 175.915 175.915 175.483 0.432 RESID 25 (H): CA 59.442 59.442 58.628 0.814 RESID 25 (H): CB 31.870 31.870 30.793 1.077 RESID 25 (H): H 7.809 7.809 8.001 -0.192 RESID 26 (D): N 113.221 113.221 115.718 -2.497 RESID 26 (D): HA 4.735 4.735 5.011 -0.276 RESID 26 (D): C 173.856 173.856 174.845 -0.989 RESID 26 (D): CA 51.670 51.670 51.757 -0.087 RESID 26 (D): CB 42.366 42.366 43.290 -0.924 RESID 26 (D): H 8.358 8.358 8.160 0.198 RESID 27 (P): HA 4.566 4.566 4.629 -0.063 RESID 27 (P): C 176.845 176.845 176.644 0.201 RESID 27 (P): CA 63.877 63.877 63.624 0.253 RESID 27 (P): CB 32.285 32.285 32.505 -0.220 RESID 28 (N): N 115.529 115.529 117.146 -1.617 RESID 28 (N): HA 4.672 4.672 4.683 -0.011 RESID 28 (N): C 175.632 175.632 175.678 -0.046 RESID 28 (N): CA 53.815 53.815 54.277 -0.462 RESID 28 (N): CB 39.094 39.094 39.166 -0.072 RESID 28 (N): H 8.570 8.570 8.101 0.469 RESID 29 (V): N 121.867 121.867 121.821 0.046 RESID 29 (V): HA 3.884 3.884 4.070 -0.186 RESID 29 (V): C 175.085 175.085 176.243 -1.158 RESID 29 (V): CA 63.175 63.175 63.667 -0.492 RESID 29 (V): CB 31.998 31.998 31.925 0.073 RESID 29 (V): H 7.465 7.465 7.659 -0.194 RESID 30 (K): N 130.242 130.242 128.732 1.510 RESID 30 (K): HA 4.434 4.434 4.386 0.048 RESID 30 (K): C 175.093 175.093 175.981 -0.888 RESID 30 (K): CA 55.373 55.373 55.633 -0.260 RESID 30 (K): CB 32.427 32.427 33.227 -0.800 RESID 30 (K): H 9.036 9.036 8.317 0.719 RESID 31 (T): N 113.173 113.173 113.789 -0.616 RESID 31 (T): HA 5.688 5.688 5.480 0.208 RESID 31 (T): C 174.708 174.708 173.891 0.817 RESID 31 (T): CA 58.537 58.537 59.795 -1.258 RESID 31 (T): CB 71.419 71.419 70.950 0.469 RESID 31 (T): H 8.185 8.185 8.312 -0.127 RESID 32 (V): N 122.168 122.168 125.172 -3.004 RESID 32 (V): HA 4.895 4.895 4.729 0.166 RESID 32 (V): C 173.388 173.388 174.093 -0.705 RESID 32 (V): CA 58.733 58.733 58.568 0.165 RESID 32 (V): CB 33.904 33.904 34.411 -0.507 RESID 32 (V): H 8.968 8.968 8.427 0.541 RESID 33 (P): HA 4.974 4.974 4.848 0.126 RESID 33 (P): C 177.848 177.848 178.218 -0.370 RESID 33 (P): CA 62.342 62.342 62.395 -0.053 RESID 33 (P): CB 33.021 33.021 32.706 0.315 RESID 34 (T): N 114.266 114.266 110.354 3.912 RESID 34 (T): HA 4.118 4.118 4.257 -0.139 RESID 34 (T): C 176.879 176.879 176.750 0.129 RESID 34 (T): CA 64.607 64.607 64.455 0.152 RESID 34 (T): CB 68.311 68.311 68.812 -0.501 RESID 34 (T): H 9.033 9.033 8.827 0.206 RESID 35 (K): HA 4.245 4.245 4.196 0.049 RESID 35 (K): C 176.639 176.639 176.491 0.148 RESID 35 (K): CA 58.134 58.134 58.522 -0.388 RESID 35 (K): CB 32.303 32.303 32.200 0.103 RESID 36 (D): N 120.993 120.993 118.358 2.635 RESID 36 (D): HA 5.015 5.015 4.922 0.093 RESID 36 (D): C 176.202 176.202 175.721 0.481 RESID 36 (D): CA 53.436 53.436 53.480 -0.044 RESID 36 (D): CB 41.110 41.110 40.691 0.419 RESID 36 (D): H 7.726 7.726 7.699 0.027 RESID 37 (K): HA 3.988 3.988 3.933 0.055 RESID 37 (K): C 177.948 177.948 178.092 -0.144 RESID 37 (K): CA 59.308 59.308 59.677 -0.369 RESID 37 (K): CB 32.848 32.848 32.425 0.423 RESID 38 (E): N 119.141 119.141 116.896 2.245 RESID 38 (E): HA 4.250 4.250 4.102 0.148 RESID 38 (E): C 178.054 178.054 177.764 0.290 RESID 38 (E): CA 58.502 58.502 58.416 0.086 RESID 38 (E): CB 29.207 29.207 29.439 -0.232 RESID 38 (E): H 8.883 8.883 8.633 0.250 RESID 39 (K): N 118.440 118.440 117.924 0.516 RESID 39 (K): HA 4.507 4.507 4.328 0.179 RESID 39 (K): C 177.126 177.126 177.990 -0.864 RESID 39 (K): CA 56.307 56.307 57.341 -1.034 RESID 39 (K): CB 32.424 32.424 32.764 -0.341 RESID 39 (K): H 8.064 8.064 7.473 0.591 RESID 40 (V): N 118.130 118.130 121.424 -3.294 RESID 40 (V): HA 3.395 3.395 3.586 -0.191 RESID 40 (V): C 176.934 176.934 177.265 -0.331 RESID 40 (V): CA 67.621 67.621 67.020 0.601 RESID 40 (V): CB 31.655 31.655 31.110 0.545 RESID 40 (V): H 7.308 7.308 7.854 -0.546 RESID 41 (K): N 118.555 118.555 118.948 -0.393 RESID 41 (K): HA 3.643 3.643 3.802 -0.159 RESID 41 (K): C 178.363 178.363 178.409 -0.046 RESID 41 (K): CA 61.287 61.287 60.208 1.079 RESID 41 (K): CB 31.454 31.454 32.049 -0.595 RESID 41 (K): H 8.150 8.150 8.401 -0.251 RESID 42 (E): N 119.454 119.454 117.977 1.477 RESID 42 (E): HA 4.098 4.098 4.078 0.020 RESID 42 (E): C 179.552 179.552 179.099 0.453 RESID 42 (E): CA 59.256 59.256 59.102 0.154 RESID 42 (E): CB 29.594 29.594 28.829 0.765 RESID 42 (E): H 8.067 8.067 7.643 0.424 RESID 43 (E): N 118.427 118.427 119.072 -0.645 RESID 43 (E): HA 4.295 4.295 4.161 0.134 RESID 43 (E): C 180.076 180.076 179.442 0.634 RESID 43 (E): CA 58.455 58.455 58.274 0.181 RESID 43 (E): CB 28.645 28.645 29.165 -0.520 RESID 43 (E): H 8.189 8.189 8.108 0.081 RESID 44 (I): N 122.905 122.905 121.187 1.718 RESID 44 (I): HA 3.635 3.635 3.689 -0.054 RESID 44 (I): C 176.828 176.828 177.589 -0.761 RESID 44 (I): CA 66.397 66.397 65.878 0.519 RESID 44 (I): CB 37.539 37.539 37.967 -0.427 RESID 44 (I): H 8.734 8.734 8.377 0.357 RESID 45 (E): N 120.098 120.098 120.249 -0.151 RESID 45 (E): HA 4.139 4.139 4.017 0.122 RESID 45 (E): C 178.930 178.930 179.142 -0.212 RESID 45 (E): CA 59.489 59.489 59.653 -0.164 RESID 45 (E): CB 29.148 29.148 29.457 -0.309 RESID 45 (E): H 8.099 8.099 8.060 0.039 RESID 46 (K): N 118.360 118.360 118.975 -0.615 RESID 46 (K): HA 4.009 4.009 4.140 -0.131 RESID 46 (K): C 178.775 178.775 178.650 0.125 RESID 46 (K): CA 59.902 59.902 58.882 1.020 RESID 46 (K): CB 32.702 32.702 32.380 0.322 RESID 46 (K): H 7.854 7.854 7.948 -0.094 RESID 47 (A): N 122.551 122.551 123.110 -0.559 RESID 47 (A): HA 4.128 4.128 4.039 0.089 RESID 47 (A): C 180.095 180.095 179.331 0.764 RESID 47 (A): CA 55.403 55.403 55.313 0.090 RESID 47 (A): CB 17.705 17.705 18.437 -0.732 RESID 47 (A): H 8.135 8.135 7.850 0.285 RESID 48 (R): N 118.945 118.945 117.452 1.493 RESID 48 (R): HA 4.057 4.057 4.289 -0.232 RESID 48 (R): C 179.960 179.960 178.422 1.538 RESID 48 (R): CA 59.287 59.287 58.316 0.971 RESID 48 (R): CB 29.452 29.452 29.799 -0.347 RESID 48 (R): H 8.655 8.655 8.155 0.500 RESID 49 (K): N 119.557 119.557 119.738 -0.181 RESID 49 (K): HA 4.057 4.057 4.128 -0.071 RESID 49 (K): C 178.288 178.288 178.378 -0.090 RESID 49 (K): CA 58.970 58.970 58.609 0.361 RESID 49 (K): CB 32.653 32.653 32.318 0.335 RESID 49 (K): H 8.058 8.058 7.463 0.595 RESID 50 (Q): N 115.215 115.215 115.283 -0.068 RESID 50 (Q): HA 4.377 4.377 4.343 0.034 RESID 50 (Q): C 176.439 176.439 176.930 -0.491 RESID 50 (Q): CA 55.973 55.973 55.525 0.448 RESID 50 (Q): CB 29.808 29.808 29.323 0.485 RESID 50 (Q): H 7.938 7.938 7.813 0.125 RESID 51 (G): N 109.413 109.413 108.122 1.291 RESID 51 (G): C 174.570 174.570 173.766 0.804 RESID 51 (G): CA 46.595 46.595 45.701 0.894 RESID 51 (G): H 8.070 8.070 7.697 0.373 RESID 52 (R): N 119.414 119.414 119.421 -0.007 RESID 52 (R): HA 4.902 4.902 4.787 0.115 RESID 52 (R): C 173.093 173.093 174.117 -1.024 RESID 52 (R): CA 52.977 52.977 52.411 0.566 RESID 52 (R): CB 32.410 32.410 32.917 -0.507 RESID 52 (R): H 7.950 7.950 8.055 -0.105 RESID 53 (P): HA 5.074 5.074 4.917 0.157 RESID 53 (P): C 174.179 174.179 175.861 -1.682 RESID 53 (P): CA 61.977 61.977 62.508 -0.531 RESID 53 (P): CB 32.534 32.534 32.792 -0.258 RESID 54 (I): N 115.161 115.161 120.288 -5.127 RESID 54 (I): HA 4.958 4.958 4.821 0.137 RESID 54 (I): C 172.097 172.097 173.787 -1.690 RESID 54 (I): CA 58.773 58.773 59.691 -0.919 RESID 54 (I): CB 41.735 41.735 41.569 0.166 RESID 54 (I): H 7.718 7.718 8.388 -0.670 RESID 55 (V): N 126.019 126.019 130.182 -4.163 RESID 55 (V): HA 4.880 4.880 4.520 0.360 RESID 55 (V): C 173.844 173.844 174.842 -0.998 RESID 55 (V): CA 60.293 60.293 61.182 -0.889 RESID 55 (V): CB 33.268 33.268 31.444 1.824 RESID 55 (V): H 8.352 8.352 8.827 -0.475 RESID 56 (V): N 127.584 127.584 127.495 0.089 RESID 56 (V): HA 4.441 4.441 4.391 0.050 RESID 56 (V): C 173.968 173.968 174.705 -0.737 RESID 56 (V): CA 60.543 60.543 61.371 -0.828 RESID 56 (V): CB 34.380 34.380 32.623 1.757 RESID 56 (V): H 9.291 9.291 8.445 0.846 RESID 57 (F): N 125.432 125.432 126.418 -0.986 RESID 57 (F): HA 4.930 4.930 5.048 -0.118 RESID 57 (F): C 174.987 174.987 174.691 0.296 RESID 57 (F): CA 58.208 58.208 56.767 1.441 RESID 57 (F): CB 39.886 39.886 40.212 -0.326 RESID 57 (F): H 8.585 8.585 8.863 -0.278 RESID 58 (V): N 123.763 123.763 122.855 0.908 RESID 58 (V): HA 4.202 4.202 4.410 -0.208 RESID 58 (V): C 174.791 174.791 174.680 0.111 RESID 58 (V): CA 60.881 60.881 60.196 0.685 RESID 58 (V): CB 34.712 34.712 35.556 -0.844 RESID 58 (V): H 9.008 9.008 8.680 0.328 RESID 59 (R): N 127.924 127.924 126.489 1.435 RESID 59 (R): HA 4.582 4.582 4.848 -0.266 RESID 59 (R): C 177.755 177.755 177.909 -0.154 RESID 59 (R): CA 56.538 56.538 55.478 1.060 RESID 59 (R): CB 30.513 30.513 31.764 -1.251 RESID 59 (R): H 8.820 8.820 8.798 0.022 RESID 60 (G): N 110.441 110.441 112.618 -2.177 RESID 60 (G): C 174.818 174.818 175.495 -0.677 RESID 60 (G): CA 46.988 46.988 47.181 -0.193 RESID 60 (G): H 8.200 8.200 8.621 -0.421 RESID 61 (G): N 109.411 109.411 109.279 0.132 RESID 61 (G): C 174.550 174.550 175.907 -1.357 RESID 61 (G): CA 45.431 45.431 46.106 -0.675 RESID 61 (G): H 7.995 7.995 8.426 -0.431 RESID 62 (D): N 122.920 122.920 122.540 0.380 RESID 62 (D): HA 5.021 5.021 4.730 0.291 RESID 62 (D): C 176.247 176.247 175.073 1.174 RESID 62 (D): CA 52.527 52.527 54.397 -1.870 RESID 62 (D): CB 39.815 39.815 39.465 0.350 RESID 62 (D): H 8.090 8.090 8.131 -0.041 RESID 63 (D): N 121.058 121.058 120.926 0.132 RESID 63 (D): HA 4.266 4.266 4.367 -0.101 RESID 63 (D): C 178.418 178.418 177.672 0.746 RESID 63 (D): CA 57.341 57.341 57.423 -0.082 RESID 63 (D): CB 41.572 41.572 41.327 0.245 RESID 63 (D): H 8.023 8.023 7.784 0.239 RESID 64 (E): N 119.564 119.564 119.512 0.052 RESID 64 (E): HA 4.051 4.051 4.028 0.023 RESID 64 (E): C 178.321 178.321 178.547 -0.226 RESID 64 (E): CA 59.382 59.382 60.099 -0.717 RESID 64 (E): CB 29.044 29.044 28.855 0.189 RESID 64 (E): H 8.760 8.760 8.677 0.083 RESID 65 (R): N 119.839 119.839 119.447 0.392 RESID 65 (R): HA 4.196 4.196 4.065 0.131 RESID 65 (R): C 178.305 178.305 178.480 -0.175 RESID 65 (R): CA 59.052 59.052 59.185 -0.133 RESID 65 (R): CB 30.637 30.637 28.999 1.638 RESID 65 (R): H 7.643 7.643 8.077 -0.434 RESID 66 (A): N 118.984 118.984 121.330 -2.346 RESID 66 (A): HA 3.866 3.866 4.066 -0.200 RESID 66 (A): C 178.638 178.638 179.588 -0.950 RESID 66 (A): CA 55.466 55.466 55.199 0.267 RESID 66 (A): CB 18.361 18.361 18.112 0.249 RESID 66 (A): H 7.782 7.782 8.052 -0.270 RESID 67 (K): N 117.711 117.711 117.951 -0.240 RESID 67 (K): HA 4.019 4.019 4.106 -0.087 RESID 67 (K): C 178.363 178.363 178.816 -0.453 RESID 67 (K): CA 59.573 59.573 59.916 -0.343 RESID 67 (K): CB 32.224 32.224 32.306 -0.082 RESID 67 (K): H 8.010 8.010 7.382 0.628 RESID 68 (D): N 119.581 119.581 120.185 -0.604 RESID 68 (D): HA 4.414 4.414 4.477 -0.063 RESID 68 (D): C 179.235 179.235 178.769 0.466 RESID 68 (D): CA 57.494 57.494 57.757 -0.263 RESID 68 (D): CB 41.387 41.387 40.960 0.427 RESID 68 (D): H 7.999 7.999 7.763 0.236 RESID 69 (I): N 119.307 119.307 119.789 -0.482 RESID 69 (I): HA 3.593 3.593 3.777 -0.184 RESID 69 (I): C 176.927 176.927 177.774 -0.847 RESID 69 (I): CA 65.226 65.226 64.903 0.323 RESID 69 (I): CB 37.863 37.863 37.726 0.137 RESID 69 (I): H 8.283 8.283 8.377 -0.094 RESID 70 (A): N 121.395 121.395 121.996 -0.601 RESID 70 (A): HA 3.732 3.732 3.750 -0.018 RESID 70 (A): C 178.770 178.770 179.130 -0.360 RESID 70 (A): CA 55.541 55.541 55.057 0.484 RESID 70 (A): CB 18.144 18.144 17.401 0.742 RESID 70 (A): H 8.200 8.200 7.603 0.597 RESID 71 (E): N 116.210 116.210 120.397 -4.187 RESID 71 (E): HA 4.146 4.146 4.237 -0.091 RESID 71 (E): C 179.215 179.215 178.698 0.517 RESID 71 (E): CA 59.433 59.433 59.221 0.211 RESID 71 (E): CB 29.584 29.584 29.632 -0.048 RESID 71 (E): H 8.402 8.402 7.825 0.577 RESID 72 (Y): N 121.372 121.372 120.787 0.585 RESID 72 (Y): HA 4.202 4.202 4.103 0.099 RESID 72 (Y): C 176.699 176.699 177.301 -0.602 RESID 72 (Y): CA 61.306 61.306 61.588 -0.282 RESID 72 (Y): CB 38.239 38.239 38.267 -0.028 RESID 72 (Y): H 8.031 8.031 8.274 -0.243 RESID 73 (A): N 119.994 119.994 120.381 -0.387 RESID 73 (A): HA 3.611 3.611 3.748 -0.137 RESID 73 (A): C 178.786 178.786 179.541 -0.755 RESID 73 (A): CA 55.171 55.171 55.088 0.083 RESID 73 (A): CB 18.501 18.501 17.935 0.566 RESID 73 (A): H 8.588 8.588 8.055 0.533 RESID 74 (Q): N 116.775 116.775 119.158 -2.383 RESID 74 (Q): HA 4.307 4.307 4.240 0.067 RESID 74 (Q): C 180.672 180.672 178.934 1.738 RESID 74 (Q): CA 59.176 59.176 58.518 0.658 RESID 74 (Q): CB 29.197 29.197 28.798 0.399 RESID 74 (Q): H 8.382 8.382 8.052 0.330 RESID 75 (K): N 122.969 122.969 119.731 3.238 RESID 75 (K): HA 4.056 4.056 4.099 -0.043 RESID 75 (K): C 178.547 178.547 178.206 0.341 RESID 75 (K): CA 59.227 59.227 58.843 0.385 RESID 75 (K): CB 31.763 31.763 32.271 -0.508 RESID 75 (K): H 8.248 8.248 7.878 0.370 RESID 76 (E): N 117.058 117.058 115.381 1.677 RESID 76 (E): HA 4.095 4.095 4.274 -0.179 RESID 76 (E): C 176.070 176.070 176.642 -0.572 RESID 76 (E): CA 55.858 55.858 55.439 0.419 RESID 76 (E): CB 29.798 29.798 29.394 0.404 RESID 76 (E): H 7.522 7.522 7.443 0.079 RESID 77 (G): N 106.537 106.537 107.403 -0.866 RESID 77 (G): C 174.570 174.570 173.965 0.605 RESID 77 (G): CA 45.479 45.479 45.415 0.064 RESID 77 (G): H 7.797 7.797 7.650 0.147 RESID 78 (L): N 121.257 121.257 119.597 1.660 RESID 78 (L): HA 4.406 4.406 4.741 -0.335 RESID 78 (L): C 176.139 176.139 176.904 -0.765 RESID 78 (L): CA 54.304 54.304 53.288 1.016 RESID 78 (L): CB 42.112 42.112 42.914 -0.802 RESID 78 (L): H 8.008 8.008 7.642 0.366 RESID 79 (R): N 121.135 121.135 122.865 -1.730 RESID 79 (R): HA 4.404 4.404 4.278 0.126 RESID 79 (R): C 174.598 174.598 175.397 -0.799 RESID 79 (R): CA 55.884 55.884 56.328 -0.444 RESID 79 (R): CB 31.367 31.367 30.171 1.196 RESID 79 (R): H 8.062 8.062 8.126 -0.064 RESID 80 (V): N 123.517 123.517 126.785 -3.268 RESID 80 (V): HA 4.765 4.765 4.650 0.115 RESID 80 (V): C 175.373 175.373 174.943 0.430 RESID 80 (V): CA 61.637 61.637 61.707 -0.070 RESID 80 (V): CB 34.003 34.003 32.541 1.462 RESID 80 (V): H 8.377 8.377 8.624 -0.247 RESID 81 (I): N 129.083 129.083 129.003 0.080 RESID 81 (I): HA 4.883 4.883 5.119 -0.236 RESID 81 (I): C 173.899 173.899 175.007 -1.108 RESID 81 (I): CA 59.726 59.726 59.164 0.562 RESID 81 (I): CB 41.082 41.082 41.067 0.015 RESID 81 (I): H 8.812 8.812 8.686 0.126 RESID 82 (V): N 126.531 126.531 126.929 -0.398 RESID 82 (V): HA 4.987 4.987 4.844 0.143 RESID 82 (V): C 174.164 174.164 174.949 -0.785 RESID 82 (V): CA 60.324 60.324 61.116 -0.792 RESID 82 (V): CB 34.417 34.417 33.794 0.623 RESID 82 (V): H 9.085 9.085 8.420 0.665 RESID 83 (I): N 127.143 127.143 129.011 -1.868 RESID 83 (I): HA 4.904 4.904 4.714 0.190 RESID 83 (I): C 174.044 174.044 175.635 -1.591 RESID 83 (I): CA 60.016 60.016 60.399 -0.383 RESID 83 (I): CB 39.816 39.816 38.613 1.203 RESID 83 (I): H 9.391 9.391 8.422 0.969 RESID 84 (I): N 126.750 126.750 129.682 -2.932 RESID 84 (I): HA 4.446 4.446 4.602 -0.156 RESID 84 (I): C 174.788 174.788 175.811 -1.023 RESID 84 (I): CA 61.052 61.052 60.779 0.273 RESID 84 (I): CB 40.032 40.032 38.472 1.560 RESID 84 (I): H 8.714 8.714 8.862 -0.148 RESID 85 (V): N 127.160 127.160 129.938 -2.778 RESID 85 (V): HA 4.979 4.979 4.866 0.113 RESID 85 (V): C 176.539 176.539 174.722 1.817 RESID 85 (V): CA 60.062 60.062 61.591 -1.529 RESID 85 (V): CB 31.874 31.874 31.887 -0.013 RESID 85 (V): H 8.464 8.464 8.889 -0.425 RESID 86 (S): N 121.723 121.723 120.673 1.050 RESID 86 (S): HA 4.490 4.490 4.863 -0.373 RESID 86 (S): C 172.447 172.447 172.865 -0.418 RESID 86 (S): CA 58.131 58.131 57.370 0.761 RESID 86 (S): CB 64.121 64.121 65.375 -1.254 RESID 86 (S): H 8.725 8.725 8.373 0.352 RESID 87 (Q): N 121.657 121.657 126.652 -4.995 RESID 87 (Q): HA 4.569 4.569 4.536 0.033 RESID 87 (Q): C 175.732 175.732 174.146 1.586 RESID 87 (Q): CA 56.426 56.426 55.325 1.101 RESID 87 (Q): CB 29.119 29.119 28.529 0.590 RESID 87 (Q): H 8.516 8.516 8.912 -0.396 RESID 88 (D): N 121.146 121.146 118.837 2.309 RESID 88 (D): HA 4.700 4.700 4.745 -0.045 RESID 88 (D): C 175.752 175.752 176.374 -0.622 RESID 88 (D): CA 53.079 53.079 53.584 -0.505 RESID 88 (D): CB 41.203 41.203 42.778 -1.575 RESID 88 (D): H 8.459 8.459 7.533 0.926 RESID 89 (E): N 125.736 125.736 125.091 0.645 RESID 89 (E): HA 3.934 3.934 3.922 0.012 RESID 89 (E): C 178.820 178.820 177.953 0.867 RESID 89 (E): CA 59.544 59.544 59.903 -0.359 RESID 89 (E): CB 29.627 29.627 29.869 -0.242 RESID 89 (E): H 8.840 8.840 8.864 -0.024 RESID 90 (E): N 119.813 119.813 120.020 -0.207 RESID 90 (E): HA 4.236 4.236 4.181 0.055 RESID 90 (E): C 178.385 178.385 178.559 -0.174 RESID 90 (E): CA 58.807 58.807 59.101 -0.294 RESID 90 (E): CB 29.177 29.177 29.211 -0.034 RESID 90 (E): H 8.300 8.300 8.359 -0.059 RESID 91 (A): N 123.211 123.211 122.354 0.857 RESID 91 (A): HA 4.131 4.131 4.134 -0.003 RESID 91 (A): C 181.895 181.895 179.600 2.295 RESID 91 (A): CA 54.700 54.700 54.894 -0.194 RESID 91 (A): CB 17.881 17.881 18.429 -0.548 RESID 91 (A): H 7.670 7.670 8.103 -0.433 RESID 92 (L): N 118.903 118.903 118.215 0.688 RESID 92 (L): HA 4.005 4.005 3.947 0.058 RESID 92 (L): C 177.951 177.951 179.036 -1.085 RESID 92 (L): CA 57.950 57.950 57.571 0.380 RESID 92 (L): CB 42.182 42.182 41.695 0.487 RESID 92 (L): H 8.190 8.190 7.764 0.426 RESID 93 (R): N 118.916 118.916 119.558 -0.642 RESID 93 (R): HA 4.098 4.098 4.079 0.019 RESID 93 (R): C 178.775 178.775 178.477 0.298 RESID 93 (R): CA 59.342 59.342 59.871 -0.529 RESID 93 (R): CB 30.145 30.145 30.222 -0.077 RESID 93 (R): H 7.868 7.868 8.109 -0.241 RESID 94 (K): N 118.989 118.989 118.056 0.933 RESID 94 (K): HA 4.057 4.057 4.082 -0.025 RESID 94 (K): C 179.270 179.270 179.165 0.105 RESID 94 (K): CA 59.235 59.235 59.615 -0.380 RESID 94 (K): CB 32.434 32.434 32.122 0.312 RESID 94 (K): H 8.236 8.236 8.231 0.005 RESID 95 (G): N 107.084 107.084 107.156 -0.072 RESID 95 (G): C 175.285 175.285 175.850 -0.565 RESID 95 (G): CA 47.045 47.045 46.836 0.209 RESID 95 (G): H 8.296 8.296 7.749 0.547 RESID 96 (Y): N 121.591 121.591 123.561 -1.970 RESID 96 (Y): HA 4.046 4.046 4.124 -0.078 RESID 96 (Y): C 176.428 176.428 177.706 -1.278 RESID 96 (Y): CA 61.444 61.444 60.508 0.936 RESID 96 (Y): CB 38.590 38.590 38.389 0.201 RESID 96 (Y): H 8.372 8.372 8.126 0.246 RESID 97 (E): N 117.883 117.883 117.215 0.668 RESID 97 (E): HA 3.831 3.831 3.706 0.125 RESID 97 (E): C 178.775 178.775 178.869 -0.094 RESID 97 (E): CA 59.249 59.249 59.150 0.099 RESID 97 (E): CB 29.542 29.542 29.302 0.240 RESID 97 (E): H 8.205 8.205 8.116 0.089 RESID 98 (D): N 117.644 117.644 120.677 -3.033 RESID 98 (D): HA 4.345 4.345 4.319 0.026 RESID 98 (D): C 177.978 177.978 178.350 -0.372 RESID 98 (D): CA 57.113 57.113 57.240 -0.128 RESID 98 (D): CB 41.991 41.991 40.996 0.995 RESID 98 (D): H 8.139 8.139 7.900 0.239 RESID 99 (K): N 116.691 116.691 118.558 -1.867 RESID 99 (K): HA 4.024 4.024 4.207 -0.183 RESID 99 (K): C 178.061 178.061 178.846 -0.785 RESID 99 (K): CA 58.006 58.006 58.248 -0.242 RESID 99 (K): CB 32.376 32.376 32.595 -0.219 RESID 99 (K): H 7.886 7.886 7.852 0.034 RESID 100 (K): N 120.645 120.645 120.775 -0.130 RESID 100 (K): HA 4.074 4.074 4.314 -0.240 RESID 100 (K): C 180.486 180.486 179.513 0.973 RESID 100 (K): CA 58.183 58.183 58.891 -0.708 RESID 100 (K): CB 31.366 31.366 32.107 -0.741 RESID 100 (K): H 8.395 8.395 7.950 0.445 RESID 101 (K): N 119.297 119.297 118.073 1.224 RESID 101 (K): HA 4.082 4.082 4.090 -0.008 RESID 101 (K): C 177.669 177.669 177.444 0.225 RESID 101 (K): CA 58.466 58.466 58.092 0.374 RESID 101 (K): CB 32.245 32.245 32.397 -0.152 RESID 101 (K): H 7.713 7.713 7.843 -0.130 RESID 102 (K): N 116.847 116.847 118.231 -1.384 RESID 102 (K): HA 4.093 4.093 4.153 -0.060 RESID 102 (K): C 176.357 176.357 176.273 0.084 RESID 102 (K): CA 55.789 55.789 55.515 0.274 RESID 102 (K): CB 32.003 32.003 32.265 -0.262 RESID 102 (K): H 7.124 7.124 7.218 -0.094 RESID 103 (G): N 105.781 105.781 106.391 -0.610 RESID 103 (G): C 174.378 174.378 174.684 -0.306 RESID 103 (G): CA 45.054 45.054 45.125 -0.071 RESID 103 (G): H 7.771 7.771 7.368 0.403 RESID 104 (Y): N 119.257 119.257 118.208 1.049 RESID 104 (Y): HA 4.938 4.938 4.564 0.374 RESID 104 (Y): C 175.223 175.223 174.977 0.246 RESID 104 (Y): CA 54.451 54.451 55.382 -0.931 RESID 104 (Y): CB 37.745 37.745 39.119 -1.374 RESID 104 (Y): H 6.914 6.914 7.378 -0.464 RESID 105 (D): N 122.574 122.574 123.406 -0.832 RESID 105 (D): HA 4.781 4.781 4.692 0.089 RESID 105 (D): C 174.818 174.818 174.917 -0.099 RESID 105 (D): CA 54.215 54.215 53.806 0.409 RESID 105 (D): CB 41.801 41.801 40.889 0.912 RESID 105 (D): H 8.223 8.223 8.650 -0.427 RESID 106 (V): N 121.990 121.990 124.902 -2.912 RESID 106 (V): HA 5.257 5.257 4.612 0.645 RESID 106 (V): C 173.835 173.835 174.756 -0.921 RESID 106 (V): CA 60.042 60.042 61.219 -1.177 RESID 106 (V): CB 34.379 34.379 33.554 0.825 RESID 106 (V): H 7.876 7.876 7.771 0.105 RESID 107 (Y): N 125.444 125.444 125.331 0.113 RESID 107 (Y): HA 5.007 5.007 4.788 0.219 RESID 107 (Y): C 174.765 174.765 174.456 0.309 RESID 107 (Y): CA 56.065 56.065 57.548 -1.483 RESID 107 (Y): CB 41.889 41.889 41.845 0.044 RESID 107 (Y): H 9.400 9.400 9.165 0.235 RESID 108 (T): N 111.100 111.100 112.587 -1.487 RESID 108 (T): HA 5.212 5.212 5.504 -0.292 RESID 108 (T): C 174.350 174.350 173.958 0.392 RESID 108 (T): CA 59.514 59.514 59.817 -0.303 RESID 108 (T): CB 70.911 70.911 72.010 -1.099 RESID 108 (T): H 8.801 8.801 8.170 0.631 RESID 109 (S): N 114.650 114.650 115.861 -1.211 RESID 109 (S): HA 4.901 4.901 4.715 0.186 RESID 109 (S): C 172.399 172.399 174.160 -1.761 RESID 109 (S): CA 57.974 57.974 57.519 0.455 RESID 109 (S): CB 67.764 67.764 66.419 1.345 RESID 109 (S): H 8.565 8.565 8.395 0.170 RESID 110 (R): N 119.807 119.807 122.258 -2.451 RESID 110 (R): HA 5.009 5.009 4.533 0.476 RESID 110 (R): C 175.995 175.995 176.003 -0.008 RESID 110 (R): CA 56.009 56.009 57.293 -1.284 RESID 110 (R): CB 31.817 31.817 30.774 1.043 RESID 110 (R): H 8.948 8.948 8.714 0.234 RESID 111 (N): N 110.690 110.690 112.052 -1.362 RESID 111 (N): HA 4.633 4.633 4.766 -0.133 RESID 111 (N): C 174.460 174.460 175.162 -0.702 RESID 111 (N): CA 51.370 51.370 52.223 -0.853 RESID 111 (N): CB 40.117 40.117 39.724 0.393 RESID 111 (N): H 7.426 7.426 7.640 -0.214 RESID 112 (E): N 119.451 119.451 119.072 0.379 RESID 112 (E): HA 3.808 3.808 4.009 -0.201 RESID 112 (E): C 176.445 176.445 177.653 -1.208 RESID 112 (E): CA 60.193 60.193 59.668 0.525 RESID 112 (E): CB 30.606 30.606 29.561 1.045 RESID 112 (E): H 9.529 9.529 8.806 0.723 RESID 113 (D): N 120.739 120.739 119.706 1.033 RESID 113 (D): HA 4.369 4.369 4.364 0.005 RESID 113 (D): C 179.043 179.043 178.653 0.390 RESID 113 (D): CA 58.105 58.105 57.987 0.117 RESID 113 (D): CB 40.947 40.947 40.586 0.361 RESID 113 (D): H 8.256 8.256 8.418 -0.162 RESID 114 (E): N 119.817 119.817 120.422 -0.605 RESID 114 (E): HA 4.050 4.050 3.897 0.153 RESID 114 (E): C 178.770 178.770 178.623 0.147 RESID 114 (E): CA 59.240 59.240 59.195 0.045 RESID 114 (E): CB 30.656 30.656 29.463 1.193 RESID 114 (E): H 8.577 8.577 7.847 0.730 RESID 115 (A): N 121.470 121.470 122.113 -0.643 RESID 115 (A): HA 4.055 4.055 4.028 0.027 RESID 115 (A): C 178.962 178.962 179.126 -0.164 RESID 115 (A): CA 55.213 55.213 55.214 -0.001 RESID 115 (A): CB 19.857 19.857 18.338 1.519 RESID 115 (A): H 8.358 8.358 7.991 0.367 RESID 116 (K): N 117.285 117.285 118.041 -0.756 RESID 116 (K): HA 3.658 3.658 4.033 -0.375 RESID 116 (K): C 178.583 178.583 178.894 -0.311 RESID 116 (K): CA 60.917 60.917 59.191 1.726 RESID 116 (K): CB 32.811 32.811 32.400 0.411 RESID 116 (K): H 8.350 8.350 7.743 0.607 RESID 117 (K): N 118.433 118.433 119.820 -1.387 RESID 117 (K): HA 3.986 3.986 4.010 -0.024 RESID 117 (K): C 179.380 179.380 179.217 0.163 RESID 117 (K): CA 59.605 59.605 58.932 0.673 RESID 117 (K): CB 32.382 32.382 31.946 0.436 RESID 117 (K): H 7.345 7.345 7.682 -0.337 RESID 118 (K): N 118.166 118.166 118.540 -0.374 RESID 118 (K): HA 3.939 3.939 3.906 0.033 RESID 118 (K): C 178.088 178.088 178.830 -0.742 RESID 118 (K): CA 57.556 57.556 57.419 0.137 RESID 118 (K): CB 31.140 31.140 31.744 -0.604 RESID 118 (K): H 8.130 8.130 7.729 0.401 RESID 119 (L): N 120.654 120.654 121.650 -0.996 RESID 119 (L): HA 3.784 3.784 3.897 -0.113 RESID 119 (L): C 177.567 177.567 177.981 -0.414 RESID 119 (L): CA 57.914 57.914 57.933 -0.019 RESID 119 (L): CB 42.174 42.174 41.746 0.428 RESID 119 (L): H 8.592 8.592 7.883 0.709 RESID 120 (K): N 118.314 118.314 118.434 -0.120 RESID 120 (K): HA 3.545 3.545 3.674 -0.129 RESID 120 (K): C 178.624 178.624 179.014 -0.390 RESID 120 (K): CA 60.290 60.290 59.684 0.606 RESID 120 (K): CB 31.764 31.764 32.120 -0.356 RESID 120 (K): H 7.753 7.753 7.675 0.078 RESID 121 (E): N 118.446 118.446 119.498 -1.052 RESID 121 (E): HA 4.006 4.006 3.906 0.100 RESID 121 (E): C 178.744 178.744 178.634 0.110 RESID 121 (E): CA 59.539 59.539 59.406 0.133 RESID 121 (E): CB 29.363 29.363 29.279 0.084 RESID 121 (E): H 7.777 7.777 7.810 -0.033 RESID 122 (A): N 121.333 121.333 121.973 -0.640 RESID 122 (A): HA 3.956 3.956 4.132 -0.176 RESID 122 (A): C 179.973 179.973 179.526 0.447 RESID 122 (A): CA 54.960 54.960 54.778 0.182 RESID 122 (A): CB 18.428 18.428 18.511 -0.083 RESID 122 (A): H 8.229 8.229 7.545 0.684 RESID 123 (L): N 118.790 118.790 118.123 0.667 RESID 123 (L): HA 3.780 3.780 3.990 -0.210 RESID 123 (L): C 179.703 179.703 179.071 0.632 RESID 123 (L): CA 57.889 57.889 57.059 0.829 RESID 123 (L): CB 40.852 40.852 41.573 -0.721 RESID 123 (L): H 8.177 8.177 7.775 0.402 RESID 124 (E): N 120.881 120.881 118.136 2.745 RESID 124 (E): HA 4.144 4.144 3.938 0.206 RESID 124 (E): C 179.732 179.732 178.996 0.736 RESID 124 (E): CA 59.439 59.439 59.012 0.427 RESID 124 (E): CB 29.520 29.520 29.374 0.146 RESID 124 (E): H 8.393 8.393 8.090 0.303 RESID 125 (K): N 119.526 119.526 118.695 0.831 RESID 125 (K): HA 4.259 4.259 4.189 0.070 RESID 125 (K): C 177.862 177.862 178.495 -0.633 RESID 125 (K): CA 57.945 57.945 58.244 -0.299 RESID 125 (K): CB 32.357 32.357 32.291 0.066 RESID 125 (K): H 8.290 8.290 7.760 0.530 RESID 126 (S): N 114.103 114.103 112.755 1.348 RESID 126 (S): HA 4.385 4.385 4.382 0.003 RESID 126 (S): C 174.460 174.460 175.662 -1.202 RESID 126 (S): CA 59.611 59.611 59.315 0.296 RESID 126 (S): CB 63.479 63.479 63.987 -0.508 RESID 126 (S): H 7.702 7.702 7.760 -0.058 RESID 127 (G): N 108.584 108.584 109.467 -0.883 RESID 127 (G): C 174.103 174.103 175.062 -0.959 RESID 127 (G): CA 45.437 45.437 44.880 0.557 RESID 127 (G): H 7.933 7.933 7.648 0.285 RESID 128 (S): N 115.990 115.990 119.259 -3.269 RESID 128 (S): HA 4.590 4.590 4.523 0.067 RESID 128 (S): C 174.412 174.412 174.324 0.088 RESID 128 (S): CA 57.986 57.986 59.869 -1.883 RESID 128 (S): CB 63.336 63.336 62.078 1.258 RESID 128 (S): H 8.091 8.091 8.038 0.053 RESID 129 (L): N 125.492 125.492 124.987 0.505 RESID 129 (L): HA 4.441 4.441 4.418 0.023 RESID 129 (L): C 177.084 177.084 176.657 0.427 RESID 129 (L): CA 54.876 54.876 55.740 -0.864 RESID 129 (L): CB 42.309 42.309 42.596 -0.287 RESID 129 (L): H 8.262 8.262 7.825 0.437 RESID 130 (E): N 121.006 121.006 113.825 7.181 RESID 130 (E): HA 3.975 3.975 3.931 0.044 RESID 130 (E): C 176.435 176.435 174.966 1.469 RESID 130 (E): CA 56.812 56.812 57.705 -0.892 RESID 130 (E): CB 30.279 30.279 28.044 2.235 RESID 130 (E): H 8.398 8.398 8.450 -0.052 RESID 131 (H): HA 4.591 4.591 4.750 -0.159 RESID 131 (H): C 174.179 174.179 174.128 0.051 RESID 131 (H): CA 56.149 56.149 54.498 1.651 RESID 131 (H): CB 30.831 30.831 31.997 -1.166 RESID 132 (H): N 125.794 125.794 119.719 6.075 RESID 132 (H): HA 4.416 4.416 4.714 -0.298 RESID 132 (H): C 179.523 179.523 174.289 5.234 RESID 132 (H): CA 57.516 57.516 55.705 1.811 RESID 132 (H): CB 31.008 31.008 29.827 1.181 RESID 132 (H): H 7.935 7.935 8.771 -0.836 N HA C CA CB H RESID 3 (V): 4.550 0.359 -0.739 -1.341 -0.116 -0.346 RESID 4 (V): -0.228 -0.204 -1.763 -0.578 0.199 0.025 RESID 5 (I): -1.476 0.269 -0.660 -0.730 0.025 -0.150 RESID 6 (L): -0.198 0.299 -1.509 -0.370 2.311 0.444 RESID 7 (V): -3.028 0.302 -0.903 -1.020 0.179 -0.145 RESID 8 (L): -0.216 0.025 -1.081 -0.033 1.017 0.539 RESID 9 (T): -1.023 -0.356 -1.999 0.729 -0.898 -0.428 RESID 10 (G): -4.268 ----- -1.184 -0.677 ----- -0.893 RESID 11 (D): -1.536 0.070 -0.277 -0.998 1.952 -0.356 RESID 12 (E): ----- 0.250 0.535 -0.823 -0.699 ----- RESID 13 (R): 3.166 0.083 1.148 0.498 -0.254 0.325 RESID 14 (I): 1.618 -0.187 0.092 0.726 -0.213 0.192 RESID 15 (A): -0.387 -0.256 -0.432 0.661 -0.218 -0.059 RESID 16 (E): 0.075 0.278 -0.595 -0.568 0.123 0.144 RESID 17 (E): 0.596 -0.070 0.861 0.798 -0.186 0.533 RESID 18 (L): -0.430 -0.043 -0.366 0.451 -0.908 0.328 RESID 19 (R): 2.222 -0.034 0.375 1.158 -0.370 0.539 RESID 20 (K): 1.452 -0.208 0.168 0.699 0.577 0.196 RESID 21 (E): 0.450 -0.131 -0.037 0.095 -0.056 0.077 RESID 22 (V): -1.255 -0.092 -1.359 0.053 -0.218 -0.016 RESID 23 (Q): -1.042 -0.146 -1.006 0.130 -0.037 -0.267 RESID 24 (K): -1.578 -0.105 -1.171 -0.053 0.307 -0.054 RESID 25 (H): 1.388 -0.113 0.432 0.814 1.077 -0.192 RESID 26 (D): -2.497 -0.276 -0.989 -0.087 -0.924 0.198 RESID 27 (P): ----- -0.063 0.201 0.253 -0.220 ----- RESID 28 (N): -1.617 -0.011 -0.046 -0.462 -0.072 0.469 RESID 29 (V): 0.046 -0.186 -1.158 -0.492 0.073 -0.194 RESID 30 (K): 1.510 0.048 -0.888 -0.260 -0.800 0.719 RESID 31 (T): -0.616 0.208 0.817 -1.258 0.469 -0.127 RESID 32 (V): -3.004 0.166 -0.705 0.165 -0.507 0.541 RESID 33 (P): ----- 0.126 -0.370 -0.053 0.315 ----- RESID 34 (T): 3.912 -0.139 0.129 0.152 -0.501 0.206 RESID 35 (K): ----- 0.049 0.148 -0.388 0.103 ----- RESID 36 (D): 2.635 0.093 0.481 -0.044 0.419 0.027 RESID 37 (K): ----- 0.055 -0.144 -0.369 0.423 ----- RESID 38 (E): 2.245 0.148 0.290 0.086 -0.232 0.250 RESID 39 (K): 0.516 0.179 -0.864 -1.034 -0.341 0.591 RESID 40 (V): -3.294 -0.191 -0.331 0.601 0.545 -0.546 RESID 41 (K): -0.393 -0.159 -0.046 1.079 -0.595 -0.251 RESID 42 (E): 1.477 0.020 0.453 0.154 0.765 0.424 RESID 43 (E): -0.645 0.134 0.634 0.181 -0.520 0.081 RESID 44 (I): 1.718 -0.054 -0.761 0.519 -0.427 0.357 RESID 45 (E): -0.151 0.122 -0.212 -0.164 -0.309 0.039 RESID 46 (K): -0.615 -0.131 0.125 1.020 0.322 -0.094 RESID 47 (A): -0.559 0.089 0.764 0.090 -0.732 0.285 RESID 48 (R): 1.493 -0.232 1.538 0.971 -0.347 0.500 RESID 49 (K): -0.181 -0.071 -0.090 0.361 0.335 0.595 RESID 50 (Q): -0.068 0.034 -0.491 0.448 0.485 0.125 RESID 51 (G): 1.291 ----- 0.804 0.894 ----- 0.373 RESID 52 (R): -0.007 0.115 -1.024 0.566 -0.507 -0.105 RESID 53 (P): ----- 0.157 -1.682 -0.531 -0.258 ----- RESID 54 (I): -5.127 0.137 -1.690 -0.919 0.166 -0.670 RESID 55 (V): -4.163 0.360 -0.998 -0.889 1.824 -0.475 RESID 56 (V): 0.089 0.050 -0.737 -0.828 1.757 0.846 RESID 57 (F): -0.986 -0.118 0.296 1.441 -0.326 -0.278 RESID 58 (V): 0.908 -0.208 0.111 0.685 -0.844 0.328 RESID 59 (R): 1.435 -0.266 -0.154 1.060 -1.251 0.022 RESID 60 (G): -2.177 ----- -0.677 -0.193 ----- -0.421 RESID 61 (G): 0.132 ----- -1.357 -0.675 ----- -0.431 RESID 62 (D): 0.380 0.291 1.174 -1.870 0.350 -0.041 RESID 63 (D): 0.132 -0.101 0.746 -0.082 0.245 0.239 RESID 64 (E): 0.052 0.023 -0.226 -0.717 0.189 0.083 RESID 65 (R): 0.392 0.131 -0.175 -0.133 1.638 -0.434 RESID 66 (A): -2.346 -0.200 -0.950 0.267 0.249 -0.270 RESID 67 (K): -0.240 -0.087 -0.453 -0.343 -0.082 0.628 RESID 68 (D): -0.604 -0.063 0.466 -0.263 0.427 0.236 RESID 69 (I): -0.482 -0.184 -0.847 0.323 0.137 -0.094 RESID 70 (A): -0.601 -0.018 -0.360 0.484 0.742 0.597 RESID 71 (E): -4.187 -0.091 0.517 0.211 -0.048 0.577 RESID 72 (Y): 0.585 0.099 -0.602 -0.282 -0.028 -0.243 RESID 73 (A): -0.387 -0.137 -0.755 0.083 0.566 0.533 RESID 74 (Q): -2.383 0.067 1.738 0.658 0.399 0.330 RESID 75 (K): 3.238 -0.043 0.341 0.385 -0.508 0.370 RESID 76 (E): 1.677 -0.179 -0.572 0.419 0.404 0.079 RESID 77 (G): -0.866 ----- 0.605 0.064 ----- 0.147 RESID 78 (L): 1.660 -0.335 -0.765 1.016 -0.802 0.366 RESID 79 (R): -1.730 0.126 -0.799 -0.444 1.196 -0.064 RESID 80 (V): -3.268 0.115 0.430 -0.070 1.462 -0.247 RESID 81 (I): 0.080 -0.236 -1.108 0.562 0.015 0.126 RESID 82 (V): -0.398 0.143 -0.785 -0.792 0.623 0.665 RESID 83 (I): -1.868 0.190 -1.591 -0.383 1.203 0.969 RESID 84 (I): -2.932 -0.156 -1.023 0.273 1.560 -0.148 RESID 85 (V): -2.778 0.113 1.817 -1.529 -0.013 -0.425 RESID 86 (S): 1.050 -0.373 -0.418 0.761 -1.254 0.352 RESID 87 (Q): -4.995 0.033 1.586 1.101 0.590 -0.396 RESID 88 (D): 2.309 -0.045 -0.622 -0.505 -1.575 0.926 RESID 89 (E): 0.645 0.012 0.867 -0.359 -0.242 -0.024 RESID 90 (E): -0.207 0.055 -0.174 -0.294 -0.034 -0.059 RESID 91 (A): 0.857 -0.003 2.295 -0.194 -0.548 -0.433 RESID 92 (L): 0.688 0.058 -1.085 0.380 0.487 0.426 RESID 93 (R): -0.642 0.019 0.298 -0.529 -0.077 -0.241 RESID 94 (K): 0.933 -0.025 0.105 -0.380 0.312 0.005 RESID 95 (G): -0.072 ----- -0.565 0.209 ----- 0.547 RESID 96 (Y): -1.970 -0.078 -1.278 0.936 0.201 0.246 RESID 97 (E): 0.668 0.125 -0.094 0.099 0.240 0.089 RESID 98 (D): -3.033 0.026 -0.372 -0.128 0.995 0.239 RESID 99 (K): -1.867 -0.183 -0.785 -0.242 -0.219 0.034 RESID 100 (K): -0.130 -0.240 0.973 -0.708 -0.741 0.445 RESID 101 (K): 1.224 -0.008 0.225 0.374 -0.152 -0.130 RESID 102 (K): -1.384 -0.060 0.084 0.274 -0.262 -0.094 RESID 103 (G): -0.610 ----- -0.306 -0.071 ----- 0.403 RESID 104 (Y): 1.049 0.374 0.246 -0.931 -1.374 -0.464 RESID 105 (D): -0.832 0.089 -0.099 0.409 0.912 -0.427 RESID 106 (V): -2.912 0.645 -0.921 -1.177 0.825 0.105 RESID 107 (Y): 0.113 0.219 0.309 -1.483 0.044 0.235 RESID 108 (T): -1.487 -0.292 0.392 -0.303 -1.099 0.631 RESID 109 (S): -1.211 0.186 -1.761 0.455 1.345 0.170 RESID 110 (R): -2.451 0.476 -0.008 -1.284 1.043 0.234 RESID 111 (N): -1.362 -0.133 -0.702 -0.853 0.393 -0.214 RESID 112 (E): 0.379 -0.201 -1.208 0.525 1.045 0.723 RESID 113 (D): 1.033 0.005 0.390 0.117 0.361 -0.162 RESID 114 (E): -0.605 0.153 0.147 0.045 1.193 0.730 RESID 115 (A): -0.643 0.027 -0.164 -0.001 1.519 0.367 RESID 116 (K): -0.756 -0.375 -0.311 1.726 0.411 0.607 RESID 117 (K): -1.387 -0.024 0.163 0.673 0.436 -0.337 RESID 118 (K): -0.374 0.033 -0.742 0.137 -0.604 0.401 RESID 119 (L): -0.996 -0.113 -0.414 -0.019 0.428 0.709 RESID 120 (K): -0.120 -0.129 -0.390 0.606 -0.356 0.078 RESID 121 (E): -1.052 0.100 0.110 0.133 0.084 -0.033 RESID 122 (A): -0.640 -0.176 0.447 0.182 -0.083 0.684 RESID 123 (L): 0.667 -0.210 0.632 0.829 -0.721 0.402 RESID 124 (E): 2.745 0.206 0.736 0.427 0.146 0.303 RESID 125 (K): 0.831 0.070 -0.633 -0.299 0.066 0.530 RESID 126 (S): 1.348 0.003 -1.202 0.296 -0.508 -0.058 RESID 127 (G): -0.883 ----- -0.959 0.557 ----- 0.285 RESID 128 (S): -3.269 0.067 0.088 -1.883 1.258 0.053 RESID 129 (L): 0.505 0.023 0.427 -0.864 -0.287 0.437 RESID 130 (E): 7.181 0.044 1.469 -0.892 2.235 -0.052 RESID 131 (H): ----- -0.159 0.051 1.651 -1.166 ----- RESID 132 (H): 6.075 -0.298 5.234 1.811 1.181 -0.836 DATA CS_STAT_INFO N RMS: 1.993 ppm Count: 124 Average Difference: 0.215 +/- 1.989 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 140 Average Difference: -0.027 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 131 Average Difference: 0.153 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.709 ppm Count: 131 Average Difference: -0.006 +/- 0.712 ppm DATA CS_STAT_INFO CB RMS: 0.775 ppm Count: 122 Average Difference: -0.150 +/- 0.763 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 124 Average Difference: -0.125 +/- 0.378 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 104.529 4.813 RESID 2 (G): C 172.736 172.736 171.312 1.424 RESID 2 (G): CA 45.656 45.656 45.783 -0.127 RESID 2 (G): H 8.632 8.632 7.422 1.210 RESID 3 (V): N 123.457 123.457 119.023 4.434 RESID 3 (V): HA 4.981 4.981 4.764 0.217 RESID 3 (V): C 173.780 173.780 174.595 -0.815 RESID 3 (V): CA 60.350 60.350 61.510 -1.160 RESID 3 (V): CB 36.113 36.113 36.378 -0.265 RESID 3 (V): H 7.516 7.516 7.717 -0.201 RESID 4 (V): N 125.375 125.375 125.553 -0.178 RESID 4 (V): HA 4.531 4.531 4.663 -0.132 RESID 4 (V): C 173.185 173.185 174.609 -1.424 RESID 4 (V): CA 60.501 60.501 61.251 -0.750 RESID 4 (V): CB 33.795 33.795 34.071 -0.276 RESID 4 (V): H 8.810 8.810 8.745 0.065 RESID 5 (I): N 127.180 127.180 128.115 -0.935 RESID 5 (I): HA 4.869 4.869 4.521 0.348 RESID 5 (I): C 174.303 174.303 174.764 -0.461 RESID 5 (I): CA 59.410 59.410 60.196 -0.786 RESID 5 (I): CB 38.643 38.643 38.746 -0.103 RESID 5 (I): H 8.800 8.800 9.080 -0.280 RESID 6 (L): N 129.025 129.025 129.460 -0.435 RESID 6 (L): HA 5.013 5.013 4.689 0.324 RESID 6 (L): C 174.847 174.847 176.182 -1.335 RESID 6 (L): CA 53.468 53.468 53.793 -0.325 RESID 6 (L): CB 44.293 44.293 41.986 2.308 RESID 6 (L): H 9.424 9.424 8.942 0.482 RESID 7 (V): N 123.364 123.364 126.261 -2.897 RESID 7 (V): HA 4.657 4.657 4.539 0.118 RESID 7 (V): C 174.210 174.210 175.370 -1.160 RESID 7 (V): CA 60.827 60.827 60.874 -0.047 RESID 7 (V): CB 32.253 32.253 31.099 1.154 RESID 7 (V): H 8.653 8.653 8.832 -0.179 RESID 8 (L): N 130.560 130.560 131.408 -0.848 RESID 8 (L): HA 5.296 5.296 5.037 0.259 RESID 8 (L): C 175.744 175.744 176.829 -1.085 RESID 8 (L): CA 53.886 53.886 54.014 -0.128 RESID 8 (L): CB 42.496 42.496 41.620 0.875 RESID 8 (L): H 9.069 9.069 8.595 0.474 RESID 9 (T): N 112.810 112.810 114.699 -1.889 RESID 9 (T): HA 4.959 4.959 5.062 -0.103 RESID 9 (T): C 174.213 174.213 176.439 -2.226 RESID 9 (T): CA 59.948 59.948 59.550 0.398 RESID 9 (T): CB 70.756 70.756 70.829 -0.073 RESID 9 (T): H 8.028 8.028 8.588 -0.560 RESID 10 (G): N 107.740 107.740 112.471 -4.731 RESID 10 (G): C 173.064 173.064 173.407 -0.343 RESID 10 (G): CA 45.430 45.430 46.532 -1.102 RESID 10 (G): H 7.827 7.827 8.872 -1.045 RESID 11 (D): N 119.119 119.119 118.638 0.481 RESID 11 (D): HA 4.853 4.853 4.733 0.120 RESID 11 (D): C 176.118 176.118 176.535 -0.417 RESID 11 (D): CA 52.972 52.972 52.646 0.326 RESID 11 (D): CB 43.241 43.241 43.018 0.223 RESID 11 (D): H 7.642 7.642 7.812 -0.170 RESID 12 (E): HA 4.100 4.100 4.010 0.090 RESID 12 (E): C 178.508 178.508 177.986 0.522 RESID 12 (E): CA 58.464 58.464 59.178 -0.714 RESID 12 (E): CB 29.333 29.333 29.980 -0.646 RESID 13 (R): N 121.589 121.589 117.732 3.857 RESID 13 (R): HA 4.137 4.137 4.039 0.098 RESID 13 (R): C 179.625 179.625 178.720 0.905 RESID 13 (R): CA 59.418 59.418 58.922 0.496 RESID 13 (R): CB 29.355 29.355 30.095 -0.740 RESID 13 (R): H 8.593 8.593 8.455 0.138 RESID 14 (I): N 119.911 119.911 119.599 0.312 RESID 14 (I): HA 3.650 3.650 3.752 -0.102 RESID 14 (I): C 177.727 177.727 177.694 0.033 RESID 14 (I): CA 65.158 65.158 65.004 0.154 RESID 14 (I): CB 37.339 37.339 37.724 -0.385 RESID 14 (I): H 7.823 7.823 7.871 -0.048 RESID 15 (A): N 121.015 121.015 120.675 0.340 RESID 15 (A): HA 3.719 3.719 3.876 -0.157 RESID 15 (A): C 178.994 178.994 178.980 0.014 RESID 15 (A): CA 55.890 55.890 55.181 0.709 RESID 15 (A): CB 17.851 17.851 17.895 -0.044 RESID 15 (A): H 7.610 7.610 7.951 -0.341 RESID 16 (E): N 117.655 117.655 118.393 -0.738 RESID 16 (E): HA 4.134 4.134 3.825 0.309 RESID 16 (E): C 178.517 178.517 178.719 -0.202 RESID 16 (E): CA 58.279 58.279 59.045 -0.766 RESID 16 (E): CB 29.222 29.222 29.448 -0.227 RESID 16 (E): H 7.808 7.808 7.572 0.236 RESID 17 (E): N 119.648 119.648 119.502 0.146 RESID 17 (E): HA 4.054 4.054 4.075 -0.021 RESID 17 (E): C 180.213 180.213 179.389 0.824 RESID 17 (E): CA 59.234 59.234 58.740 0.494 RESID 17 (E): CB 29.152 29.152 29.338 -0.186 RESID 17 (E): H 8.002 8.002 7.962 0.040 RESID 18 (L): N 119.118 119.118 119.685 -0.567 RESID 18 (L): HA 4.100 4.100 4.095 0.005 RESID 18 (L): C 178.233 178.233 178.819 -0.586 RESID 18 (L): CA 57.806 57.806 57.364 0.442 RESID 18 (L): CB 40.871 40.871 41.580 -0.709 RESID 18 (L): H 8.554 8.554 8.201 0.353 RESID 19 (R): N 122.158 122.158 119.901 2.257 RESID 19 (R): HA 3.815 3.815 4.029 -0.214 RESID 19 (R): C 178.686 178.686 178.396 0.290 RESID 19 (R): CA 60.916 60.916 59.846 1.070 RESID 19 (R): CB 29.339 29.339 29.780 -0.441 RESID 19 (R): H 8.274 8.274 7.527 0.747 RESID 20 (K): N 118.130 118.130 118.268 -0.138 RESID 20 (K): HA 3.935 3.935 3.953 -0.018 RESID 20 (K): C 179.078 179.078 178.808 0.270 RESID 20 (K): CA 59.753 59.753 60.037 -0.284 RESID 20 (K): CB 32.440 32.440 32.145 0.295 RESID 20 (K): H 7.977 7.977 7.750 0.227 RESID 21 (E): N 120.451 120.451 119.415 1.036 RESID 21 (E): HA 4.055 4.055 4.157 -0.102 RESID 21 (E): C 178.995 178.995 179.188 -0.193 RESID 21 (E): CA 59.103 59.103 59.088 0.015 RESID 21 (E): CB 29.163 29.163 29.192 -0.028 RESID 21 (E): H 7.813 7.813 7.683 0.130 RESID 22 (V): N 119.654 119.654 119.902 -0.248 RESID 22 (V): HA 3.440 3.440 3.703 -0.263 RESID 22 (V): C 176.428 176.428 178.215 -1.787 RESID 22 (V): CA 67.121 67.121 67.155 -0.034 RESID 22 (V): CB 31.452 31.452 31.758 -0.306 RESID 22 (V): H 8.146 8.146 8.219 -0.073 RESID 23 (Q): N 116.884 116.884 117.988 -1.104 RESID 23 (Q): HA 3.952 3.952 4.222 -0.270 RESID 23 (Q): C 177.429 177.429 177.508 -0.079 RESID 23 (Q): CA 58.767 58.767 58.260 0.507 RESID 23 (Q): CB 28.551 28.551 28.650 -0.099 RESID 23 (Q): H 7.588 7.588 7.606 -0.018 RESID 24 (K): N 116.529 116.529 116.918 -0.389 RESID 24 (K): HA 3.996 3.996 4.148 -0.152 RESID 24 (K): C 177.508 177.508 178.616 -1.108 RESID 24 (K): CA 58.414 58.414 57.965 0.450 RESID 24 (K): CB 32.917 32.917 32.462 0.455 RESID 24 (K): H 7.544 7.544 7.867 -0.323 RESID 25 (H): N 119.657 119.657 118.424 1.233 RESID 25 (H): HA 4.253 4.253 4.320 -0.067 RESID 25 (H): C 175.915 175.915 175.063 0.852 RESID 25 (H): CA 59.442 59.442 58.768 0.674 RESID 25 (H): CB 31.870 31.870 30.970 0.900 RESID 25 (H): H 7.809 7.809 8.087 -0.278 RESID 26 (D): N 113.221 113.221 115.820 -2.599 RESID 26 (D): HA 4.735 4.735 4.968 -0.233 RESID 26 (D): C 173.856 173.856 174.401 -0.545 RESID 26 (D): CA 51.670 51.670 52.211 -0.541 RESID 26 (D): CB 42.366 42.366 42.785 -0.418 RESID 26 (D): H 8.358 8.358 8.312 0.046 RESID 27 (P): HA 4.566 4.566 4.558 0.008 RESID 27 (P): C 176.845 176.845 176.704 0.141 RESID 27 (P): CA 63.877 63.877 63.953 -0.076 RESID 27 (P): CB 32.285 32.285 32.347 -0.062 RESID 28 (N): N 115.529 115.529 116.385 -0.856 RESID 28 (N): HA 4.672 4.672 4.711 -0.039 RESID 28 (N): C 175.632 175.632 175.642 -0.010 RESID 28 (N): CA 53.815 53.815 53.551 0.264 RESID 28 (N): CB 39.094 39.094 39.495 -0.401 RESID 28 (N): H 8.570 8.570 7.959 0.611 RESID 29 (V): N 121.867 121.867 121.006 0.861 RESID 29 (V): HA 3.884 3.884 4.006 -0.122 RESID 29 (V): C 175.085 175.085 175.971 -0.886 RESID 29 (V): CA 63.175 63.175 63.455 -0.280 RESID 29 (V): CB 31.998 31.998 31.707 0.291 RESID 29 (V): H 7.465 7.465 7.545 -0.080 RESID 30 (K): N 130.242 130.242 128.186 2.056 RESID 30 (K): HA 4.434 4.434 4.404 0.030 RESID 30 (K): C 175.093 175.093 176.084 -0.991 RESID 30 (K): CA 55.373 55.373 55.589 -0.216 RESID 30 (K): CB 32.427 32.427 33.276 -0.850 RESID 30 (K): H 9.036 9.036 8.031 1.005 RESID 31 (T): N 113.173 113.173 113.355 -0.182 RESID 31 (T): HA 5.688 5.688 5.499 0.189 RESID 31 (T): C 174.708 174.708 174.164 0.544 RESID 31 (T): CA 58.537 58.537 59.930 -1.393 RESID 31 (T): CB 71.419 71.419 70.447 0.972 RESID 31 (T): H 8.185 8.185 8.238 -0.053 RESID 32 (V): N 122.168 122.168 126.004 -3.836 RESID 32 (V): HA 4.895 4.895 4.662 0.233 RESID 32 (V): C 173.388 173.388 174.042 -0.654 RESID 32 (V): CA 58.733 58.733 58.850 -0.117 RESID 32 (V): CB 33.904 33.904 33.669 0.235 RESID 32 (V): H 8.968 8.968 8.214 0.754 RESID 33 (P): HA 4.974 4.974 4.845 0.129 RESID 33 (P): C 177.848 177.848 178.440 -0.592 RESID 33 (P): CA 62.342 62.342 62.553 -0.211 RESID 33 (P): CB 33.021 33.021 32.493 0.528 RESID 34 (T): N 114.266 114.266 113.381 0.885 RESID 34 (T): HA 4.118 4.118 4.199 -0.081 RESID 34 (T): C 176.879 176.879 176.277 0.602 RESID 34 (T): CA 64.607 64.607 65.259 -0.652 RESID 34 (T): CB 68.311 68.311 68.888 -0.577 RESID 34 (T): H 9.033 9.033 8.620 0.413 RESID 35 (K): HA 4.245 4.245 4.179 0.066 RESID 35 (K): C 176.639 176.639 177.406 -0.767 RESID 35 (K): CA 58.134 58.134 57.995 0.139 RESID 35 (K): CB 32.303 32.303 32.389 -0.086 RESID 36 (D): N 120.993 120.993 119.379 1.614 RESID 36 (D): HA 5.015 5.015 4.900 0.115 RESID 36 (D): C 176.202 176.202 175.678 0.524 RESID 36 (D): CA 53.436 53.436 53.594 -0.158 RESID 36 (D): CB 41.110 41.110 40.025 1.085 RESID 36 (D): H 7.726 7.726 7.674 0.052 RESID 37 (K): HA 3.988 3.988 3.891 0.097 RESID 37 (K): C 177.948 177.948 178.095 -0.147 RESID 37 (K): CA 59.308 59.308 60.144 -0.836 RESID 37 (K): CB 32.848 32.848 32.594 0.254 RESID 38 (E): N 119.141 119.141 117.739 1.402 RESID 38 (E): HA 4.250 4.250 4.071 0.179 RESID 38 (E): C 178.054 178.054 178.394 -0.340 RESID 38 (E): CA 58.502 58.502 58.907 -0.405 RESID 38 (E): CB 29.207 29.207 28.993 0.214 RESID 38 (E): H 8.883 8.883 8.698 0.185 RESID 39 (K): N 118.440 118.440 118.191 0.249 RESID 39 (K): HA 4.507 4.507 4.165 0.342 RESID 39 (K): C 177.126 177.126 178.647 -1.521 RESID 39 (K): CA 56.307 56.307 57.952 -1.645 RESID 39 (K): CB 32.424 32.424 31.529 0.895 RESID 39 (K): H 8.064 8.064 8.052 0.012 RESID 40 (V): N 118.130 118.130 120.543 -2.413 RESID 40 (V): HA 3.395 3.395 3.560 -0.165 RESID 40 (V): C 176.934 176.934 177.609 -0.675 RESID 40 (V): CA 67.621 67.621 67.288 0.333 RESID 40 (V): CB 31.655 31.655 31.327 0.328 RESID 40 (V): H 7.308 7.308 7.813 -0.505 RESID 41 (K): N 118.555 118.555 118.303 0.252 RESID 41 (K): HA 3.643 3.643 3.851 -0.208 RESID 41 (K): C 178.363 178.363 178.549 -0.186 RESID 41 (K): CA 61.287 61.287 59.627 1.660 RESID 41 (K): CB 31.454 31.454 31.908 -0.454 RESID 41 (K): H 8.150 8.150 8.277 -0.127 RESID 42 (E): N 119.454 119.454 118.040 1.414 RESID 42 (E): HA 4.098 4.098 4.118 -0.020 RESID 42 (E): C 179.552 179.552 179.061 0.491 RESID 42 (E): CA 59.256 59.256 58.887 0.369 RESID 42 (E): CB 29.594 29.594 29.212 0.383 RESID 42 (E): H 8.067 8.067 7.837 0.230 RESID 43 (E): N 118.427 118.427 119.216 -0.789 RESID 43 (E): HA 4.295 4.295 4.237 0.058 RESID 43 (E): C 180.076 180.076 179.222 0.854 RESID 43 (E): CA 58.455 58.455 57.839 0.616 RESID 43 (E): CB 28.645 28.645 29.267 -0.622 RESID 43 (E): H 8.189 8.189 8.187 0.002 RESID 44 (I): N 122.905 122.905 121.455 1.450 RESID 44 (I): HA 3.635 3.635 3.673 -0.038 RESID 44 (I): C 176.828 176.828 177.650 -0.822 RESID 44 (I): CA 66.397 66.397 65.961 0.436 RESID 44 (I): CB 37.539 37.539 37.849 -0.310 RESID 44 (I): H 8.734 8.734 8.518 0.216 RESID 45 (E): N 120.098 120.098 120.170 -0.072 RESID 45 (E): HA 4.139 4.139 4.038 0.101 RESID 45 (E): C 178.930 178.930 179.006 -0.076 RESID 45 (E): CA 59.489 59.489 59.558 -0.069 RESID 45 (E): CB 29.148 29.148 29.173 -0.025 RESID 45 (E): H 8.099 8.099 7.879 0.220 RESID 46 (K): N 118.360 118.360 118.769 -0.409 RESID 46 (K): HA 4.009 4.009 4.089 -0.080 RESID 46 (K): C 178.775 178.775 178.985 -0.210 RESID 46 (K): CA 59.902 59.902 58.601 1.301 RESID 46 (K): CB 32.702 32.702 31.704 0.997 RESID 46 (K): H 7.854 7.854 7.535 0.319 RESID 47 (A): N 122.551 122.551 122.101 0.450 RESID 47 (A): HA 4.128 4.128 4.011 0.117 RESID 47 (A): C 180.095 180.095 179.337 0.758 RESID 47 (A): CA 55.403 55.403 55.220 0.183 RESID 47 (A): CB 17.705 17.705 18.380 -0.675 RESID 47 (A): H 8.135 8.135 7.996 0.139 RESID 48 (R): N 118.945 118.945 118.826 0.119 RESID 48 (R): HA 4.057 4.057 3.956 0.101 RESID 48 (R): C 179.960 179.960 178.376 1.584 RESID 48 (R): CA 59.287 59.287 59.378 -0.091 RESID 48 (R): CB 29.452 29.452 30.138 -0.686 RESID 48 (R): H 8.655 8.655 8.228 0.427 RESID 49 (K): N 119.557 119.557 118.202 1.355 RESID 49 (K): HA 4.057 4.057 4.175 -0.118 RESID 49 (K): C 178.288 178.288 178.694 -0.406 RESID 49 (K): CA 58.970 58.970 58.267 0.704 RESID 49 (K): CB 32.653 32.653 32.221 0.432 RESID 49 (K): H 8.058 8.058 7.736 0.322 RESID 50 (Q): N 115.215 115.215 115.807 -0.592 RESID 50 (Q): HA 4.377 4.377 4.341 0.036 RESID 50 (Q): C 176.439 176.439 176.814 -0.375 RESID 50 (Q): CA 55.973 55.973 55.464 0.509 RESID 50 (Q): CB 29.808 29.808 29.233 0.575 RESID 50 (Q): H 7.938 7.938 7.877 0.061 RESID 51 (G): N 109.413 109.413 107.393 2.020 RESID 51 (G): C 174.570 174.570 174.143 0.427 RESID 51 (G): CA 46.595 46.595 45.613 0.982 RESID 51 (G): H 8.070 8.070 7.586 0.484 RESID 52 (R): N 119.414 119.414 119.526 -0.112 RESID 52 (R): HA 4.902 4.902 4.940 -0.038 RESID 52 (R): C 173.093 173.093 174.203 -1.110 RESID 52 (R): CA 52.977 52.977 52.201 0.776 RESID 52 (R): CB 32.410 32.410 31.379 1.031 RESID 52 (R): H 7.950 7.950 8.172 -0.222 RESID 53 (P): HA 5.074 5.074 4.959 0.115 RESID 53 (P): C 174.179 174.179 175.819 -1.640 RESID 53 (P): CA 61.977 61.977 62.325 -0.348 RESID 53 (P): CB 32.534 32.534 32.868 -0.334 RESID 54 (I): N 115.161 115.161 119.748 -4.587 RESID 54 (I): HA 4.958 4.958 4.635 0.323 RESID 54 (I): C 172.097 172.097 173.539 -1.442 RESID 54 (I): CA 58.773 58.773 59.411 -0.638 RESID 54 (I): CB 41.735 41.735 41.932 -0.197 RESID 54 (I): H 7.718 7.718 8.207 -0.489 RESID 55 (V): N 126.019 126.019 129.003 -2.984 RESID 55 (V): HA 4.880 4.880 4.673 0.207 RESID 55 (V): C 173.844 173.844 174.773 -0.929 RESID 55 (V): CA 60.293 60.293 60.186 0.107 RESID 55 (V): CB 33.268 33.268 31.198 2.070 RESID 55 (V): H 8.352 8.352 8.701 -0.349 RESID 56 (V): N 127.584 127.584 127.685 -0.101 RESID 56 (V): HA 4.441 4.441 4.048 0.393 RESID 56 (V): C 173.968 173.968 174.432 -0.464 RESID 56 (V): CA 60.543 60.543 61.302 -0.759 RESID 56 (V): CB 34.380 34.380 32.525 1.855 RESID 56 (V): H 9.291 9.291 8.526 0.765 RESID 57 (F): N 125.432 125.432 125.940 -0.508 RESID 57 (F): HA 4.930 4.930 5.158 -0.228 RESID 57 (F): C 174.987 174.987 174.903 0.084 RESID 57 (F): CA 58.208 58.208 56.601 1.607 RESID 57 (F): CB 39.886 39.886 40.156 -0.270 RESID 57 (F): H 8.585 8.585 8.707 -0.122 RESID 58 (V): N 123.763 123.763 121.268 2.495 RESID 58 (V): HA 4.202 4.202 4.448 -0.246 RESID 58 (V): C 174.791 174.791 174.958 -0.167 RESID 58 (V): CA 60.881 60.881 59.831 1.050 RESID 58 (V): CB 34.712 34.712 35.433 -0.721 RESID 58 (V): H 9.008 9.008 8.632 0.376 RESID 59 (R): N 127.924 127.924 123.861 4.063 RESID 59 (R): HA 4.582 4.582 4.661 -0.079 RESID 59 (R): C 177.755 177.755 177.941 -0.186 RESID 59 (R): CA 56.538 56.538 55.952 0.586 RESID 59 (R): CB 30.513 30.513 31.480 -0.967 RESID 59 (R): H 8.820 8.820 8.782 0.038 RESID 60 (G): N 110.441 110.441 111.217 -0.776 RESID 60 (G): C 174.818 174.818 175.323 -0.505 RESID 60 (G): CA 46.988 46.988 46.827 0.161 RESID 60 (G): H 8.200 8.200 8.309 -0.109 RESID 61 (G): N 109.411 109.411 107.889 1.522 RESID 61 (G): C 174.550 174.550 173.060 1.490 RESID 61 (G): CA 45.431 45.431 44.586 0.845 RESID 61 (G): H 7.995 7.995 8.405 -0.410 RESID 62 (D): N 122.920 122.920 120.039 2.881 RESID 62 (D): HA 5.021 5.021 4.884 0.137 RESID 62 (D): C 176.247 176.247 176.165 0.082 RESID 62 (D): CA 52.527 52.527 53.845 -1.318 RESID 62 (D): CB 39.815 39.815 41.875 -2.060 RESID 62 (D): H 8.090 8.090 7.675 0.415 RESID 63 (D): N 121.058 121.058 120.578 0.480 RESID 63 (D): HA 4.266 4.266 4.326 -0.060 RESID 63 (D): C 178.418 178.418 177.777 0.641 RESID 63 (D): CA 57.341 57.341 57.390 -0.049 RESID 63 (D): CB 41.572 41.572 40.801 0.771 RESID 63 (D): H 8.023 8.023 8.780 -0.757 RESID 64 (E): N 119.564 119.564 117.609 1.955 RESID 64 (E): HA 4.051 4.051 4.073 -0.022 RESID 64 (E): C 178.321 178.321 178.432 -0.111 RESID 64 (E): CA 59.382 59.382 58.887 0.495 RESID 64 (E): CB 29.044 29.044 29.080 -0.036 RESID 64 (E): H 8.760 8.760 8.719 0.041 RESID 65 (R): N 119.839 119.839 119.175 0.664 RESID 65 (R): HA 4.196 4.196 4.490 -0.294 RESID 65 (R): C 178.305 178.305 178.148 0.157 RESID 65 (R): CA 59.052 59.052 57.645 1.407 RESID 65 (R): CB 30.637 30.637 30.101 0.536 RESID 65 (R): H 7.643 7.643 7.612 0.031 RESID 66 (A): N 118.984 118.984 122.367 -3.383 RESID 66 (A): HA 3.866 3.866 3.923 -0.057 RESID 66 (A): C 178.638 178.638 179.170 -0.532 RESID 66 (A): CA 55.466 55.466 55.523 -0.056 RESID 66 (A): CB 18.361 18.361 18.294 0.067 RESID 66 (A): H 7.782 7.782 7.713 0.069 RESID 67 (K): N 117.711 117.711 116.144 1.567 RESID 67 (K): HA 4.019 4.019 4.156 -0.137 RESID 67 (K): C 178.363 178.363 178.651 -0.288 RESID 67 (K): CA 59.573 59.573 59.240 0.333 RESID 67 (K): CB 32.224 32.224 32.097 0.127 RESID 67 (K): H 8.010 8.010 7.945 0.065 RESID 68 (D): N 119.581 119.581 121.647 -2.066 RESID 68 (D): HA 4.414 4.414 4.514 -0.100 RESID 68 (D): C 179.235 179.235 178.401 0.834 RESID 68 (D): CA 57.494 57.494 56.810 0.684 RESID 68 (D): CB 41.387 41.387 40.752 0.635 RESID 68 (D): H 7.999 7.999 7.561 0.438 RESID 69 (I): N 119.307 119.307 120.312 -1.005 RESID 69 (I): HA 3.593 3.593 3.752 -0.159 RESID 69 (I): C 176.927 176.927 177.951 -1.024 RESID 69 (I): CA 65.226 65.226 65.248 -0.022 RESID 69 (I): CB 37.863 37.863 37.833 0.030 RESID 69 (I): H 8.283 8.283 8.236 0.047 RESID 70 (A): N 121.395 121.395 120.383 1.012 RESID 70 (A): HA 3.732 3.732 3.780 -0.048 RESID 70 (A): C 178.770 178.770 179.191 -0.421 RESID 70 (A): CA 55.541 55.541 54.992 0.549 RESID 70 (A): CB 18.144 18.144 17.587 0.557 RESID 70 (A): H 8.200 8.200 7.895 0.305 RESID 71 (E): N 116.210 116.210 120.057 -3.847 RESID 71 (E): HA 4.146 4.146 4.259 -0.113 RESID 71 (E): C 179.215 179.215 178.462 0.753 RESID 71 (E): CA 59.433 59.433 58.895 0.538 RESID 71 (E): CB 29.584 29.584 29.533 0.051 RESID 71 (E): H 8.402 8.402 7.891 0.511 RESID 72 (Y): N 121.372 121.372 120.989 0.383 RESID 72 (Y): HA 4.202 4.202 4.117 0.085 RESID 72 (Y): C 176.699 176.699 177.257 -0.558 RESID 72 (Y): CA 61.306 61.306 61.560 -0.255 RESID 72 (Y): CB 38.239 38.239 38.375 -0.136 RESID 72 (Y): H 8.031 8.031 7.989 0.042 RESID 73 (A): N 119.994 119.994 120.129 -0.135 RESID 73 (A): HA 3.611 3.611 3.728 -0.117 RESID 73 (A): C 178.786 178.786 179.427 -0.641 RESID 73 (A): CA 55.171 55.171 55.113 0.058 RESID 73 (A): CB 18.501 18.501 17.912 0.589 RESID 73 (A): H 8.588 8.588 8.183 0.405 RESID 74 (Q): N 116.775 116.775 118.889 -2.114 RESID 74 (Q): HA 4.307 4.307 4.182 0.125 RESID 74 (Q): C 180.672 180.672 179.046 1.626 RESID 74 (Q): CA 59.176 59.176 58.800 0.376 RESID 74 (Q): CB 29.197 29.197 28.825 0.372 RESID 74 (Q): H 8.382 8.382 8.104 0.278 RESID 75 (K): N 122.969 122.969 117.769 5.200 RESID 75 (K): HA 4.056 4.056 4.102 -0.046 RESID 75 (K): C 178.547 178.547 178.021 0.526 RESID 75 (K): CA 59.227 59.227 58.478 0.749 RESID 75 (K): CB 31.763 31.763 32.275 -0.512 RESID 75 (K): H 8.248 8.248 7.685 0.563 RESID 76 (E): N 117.058 117.058 115.494 1.564 RESID 76 (E): HA 4.095 4.095 4.298 -0.203 RESID 76 (E): C 176.070 176.070 176.908 -0.838 RESID 76 (E): CA 55.858 55.858 55.613 0.245 RESID 76 (E): CB 29.798 29.798 30.085 -0.287 RESID 76 (E): H 7.522 7.522 7.458 0.063 RESID 77 (G): N 106.537 106.537 107.947 -1.410 RESID 77 (G): C 174.570 174.570 173.528 1.042 RESID 77 (G): CA 45.479 45.479 45.587 -0.108 RESID 77 (G): H 7.797 7.797 7.737 0.060 RESID 78 (L): N 121.257 121.257 119.311 1.946 RESID 78 (L): HA 4.406 4.406 4.770 -0.364 RESID 78 (L): C 176.139 176.139 176.218 -0.079 RESID 78 (L): CA 54.304 54.304 53.278 1.026 RESID 78 (L): CB 42.112 42.112 43.188 -1.076 RESID 78 (L): H 8.008 8.008 7.755 0.253 RESID 79 (R): N 121.135 121.135 124.761 -3.626 RESID 79 (R): HA 4.404 4.404 4.272 0.132 RESID 79 (R): C 174.598 174.598 174.895 -0.297 RESID 79 (R): CA 55.884 55.884 55.238 0.646 RESID 79 (R): CB 31.367 31.367 30.439 0.928 RESID 79 (R): H 8.062 8.062 8.327 -0.265 RESID 80 (V): N 123.517 123.517 127.319 -3.802 RESID 80 (V): HA 4.765 4.765 4.773 -0.008 RESID 80 (V): C 175.373 175.373 175.584 -0.211 RESID 80 (V): CA 61.637 61.637 62.325 -0.688 RESID 80 (V): CB 34.003 34.003 32.611 1.391 RESID 80 (V): H 8.377 8.377 8.447 -0.070 RESID 81 (I): N 129.083 129.083 128.171 0.912 RESID 81 (I): HA 4.883 4.883 4.907 -0.024 RESID 81 (I): C 173.899 173.899 174.768 -0.869 RESID 81 (I): CA 59.726 59.726 59.793 -0.067 RESID 81 (I): CB 41.082 41.082 41.860 -0.778 RESID 81 (I): H 8.812 8.812 8.852 -0.040 RESID 82 (V): N 126.531 126.531 126.984 -0.453 RESID 82 (V): HA 4.987 4.987 4.742 0.245 RESID 82 (V): C 174.164 174.164 174.608 -0.444 RESID 82 (V): CA 60.324 60.324 61.518 -1.194 RESID 82 (V): CB 34.417 34.417 33.936 0.481 RESID 82 (V): H 9.085 9.085 8.534 0.551 RESID 83 (I): N 127.143 127.143 128.637 -1.494 RESID 83 (I): HA 4.904 4.904 4.978 -0.074 RESID 83 (I): C 174.044 174.044 175.501 -1.457 RESID 83 (I): CA 60.016 60.016 60.316 -0.300 RESID 83 (I): CB 39.816 39.816 39.162 0.654 RESID 83 (I): H 9.391 9.391 8.701 0.690 RESID 84 (I): N 126.750 126.750 129.593 -2.843 RESID 84 (I): HA 4.446 4.446 4.643 -0.197 RESID 84 (I): C 174.788 174.788 176.024 -1.236 RESID 84 (I): CA 61.052 61.052 60.541 0.511 RESID 84 (I): CB 40.032 40.032 38.792 1.240 RESID 84 (I): H 8.714 8.714 8.726 -0.012 RESID 85 (V): N 127.160 127.160 130.326 -3.166 RESID 85 (V): HA 4.979 4.979 4.690 0.289 RESID 85 (V): C 176.539 176.539 174.720 1.819 RESID 85 (V): CA 60.062 60.062 61.986 -1.924 RESID 85 (V): CB 31.874 31.874 31.817 0.057 RESID 85 (V): H 8.464 8.464 8.803 -0.339 RESID 86 (S): N 121.723 121.723 120.621 1.102 RESID 86 (S): HA 4.490 4.490 4.953 -0.463 RESID 86 (S): C 172.447 172.447 174.527 -2.080 RESID 86 (S): CA 58.131 58.131 56.486 1.645 RESID 86 (S): CB 64.121 64.121 65.312 -1.191 RESID 86 (S): H 8.725 8.725 8.844 -0.119 RESID 87 (Q): N 121.657 121.657 124.352 -2.695 RESID 87 (Q): HA 4.569 4.569 4.339 0.230 RESID 87 (Q): C 175.732 175.732 175.763 -0.031 RESID 87 (Q): CA 56.426 56.426 56.889 -0.463 RESID 87 (Q): CB 29.119 29.119 28.868 0.251 RESID 87 (Q): H 8.516 8.516 8.766 -0.250 RESID 88 (D): N 121.146 121.146 120.346 0.800 RESID 88 (D): HA 4.700 4.700 4.837 -0.137 RESID 88 (D): C 175.752 175.752 176.302 -0.550 RESID 88 (D): CA 53.079 53.079 52.790 0.289 RESID 88 (D): CB 41.203 41.203 42.963 -1.760 RESID 88 (D): H 8.459 8.459 7.527 0.932 RESID 89 (E): N 125.736 125.736 125.990 -0.254 RESID 89 (E): HA 3.934 3.934 3.997 -0.063 RESID 89 (E): C 178.820 178.820 178.065 0.755 RESID 89 (E): CA 59.544 59.544 59.559 -0.016 RESID 89 (E): CB 29.627 29.627 29.922 -0.295 RESID 89 (E): H 8.840 8.840 8.872 -0.032 RESID 90 (E): N 119.813 119.813 120.171 -0.358 RESID 90 (E): HA 4.236 4.236 4.115 0.121 RESID 90 (E): C 178.385 178.385 178.405 -0.020 RESID 90 (E): CA 58.807 58.807 58.946 -0.139 RESID 90 (E): CB 29.177 29.177 29.473 -0.296 RESID 90 (E): H 8.300 8.300 7.910 0.390 RESID 91 (A): N 123.211 123.211 122.418 0.793 RESID 91 (A): HA 4.131 4.131 4.160 -0.029 RESID 91 (A): C 181.895 181.895 179.946 1.949 RESID 91 (A): CA 54.700 54.700 55.049 -0.349 RESID 91 (A): CB 17.881 17.881 18.285 -0.404 RESID 91 (A): H 7.670 7.670 7.961 -0.291 RESID 92 (L): N 118.903 118.903 118.474 0.429 RESID 92 (L): HA 4.005 4.005 3.931 0.074 RESID 92 (L): C 177.951 177.951 179.452 -1.501 RESID 92 (L): CA 57.950 57.950 57.857 0.093 RESID 92 (L): CB 42.182 42.182 41.581 0.601 RESID 92 (L): H 8.190 8.190 7.542 0.648 RESID 93 (R): N 118.916 118.916 119.129 -0.213 RESID 93 (R): HA 4.098 4.098 4.097 0.001 RESID 93 (R): C 178.775 178.775 178.786 -0.011 RESID 93 (R): CA 59.342 59.342 59.686 -0.344 RESID 93 (R): CB 30.145 30.145 30.091 0.054 RESID 93 (R): H 7.868 7.868 8.104 -0.236 RESID 94 (K): N 118.989 118.989 119.743 -0.754 RESID 94 (K): HA 4.057 4.057 4.475 -0.418 RESID 94 (K): C 179.270 179.270 179.331 -0.061 RESID 94 (K): CA 59.235 59.235 58.871 0.364 RESID 94 (K): CB 32.434 32.434 32.147 0.287 RESID 94 (K): H 8.236 8.236 7.952 0.284 RESID 95 (G): N 107.084 107.084 106.660 0.424 RESID 95 (G): C 175.285 175.285 176.042 -0.757 RESID 95 (G): CA 47.045 47.045 47.111 -0.066 RESID 95 (G): H 8.296 8.296 8.092 0.204 RESID 96 (Y): N 121.591 121.591 124.022 -2.431 RESID 96 (Y): HA 4.046 4.046 4.141 -0.095 RESID 96 (Y): C 176.428 176.428 177.453 -1.025 RESID 96 (Y): CA 61.444 61.444 61.345 0.099 RESID 96 (Y): CB 38.590 38.590 38.616 -0.026 RESID 96 (Y): H 8.372 8.372 7.830 0.542 RESID 97 (E): N 117.883 117.883 117.246 0.637 RESID 97 (E): HA 3.831 3.831 3.836 -0.005 RESID 97 (E): C 178.775 178.775 179.048 -0.273 RESID 97 (E): CA 59.249 59.249 58.443 0.806 RESID 97 (E): CB 29.542 29.542 28.655 0.887 RESID 97 (E): H 8.205 8.205 8.034 0.171 RESID 98 (D): N 117.644 117.644 121.418 -3.774 RESID 98 (D): HA 4.345 4.345 4.358 -0.013 RESID 98 (D): C 177.978 177.978 177.719 0.259 RESID 98 (D): CA 57.113 57.113 57.046 0.067 RESID 98 (D): CB 41.991 41.991 41.005 0.986 RESID 98 (D): H 8.139 8.139 8.048 0.091 RESID 99 (K): N 116.691 116.691 117.417 -0.726 RESID 99 (K): HA 4.024 4.024 4.314 -0.290 RESID 99 (K): C 178.061 178.061 178.554 -0.493 RESID 99 (K): CA 58.006 58.006 58.186 -0.180 RESID 99 (K): CB 32.376 32.376 32.688 -0.312 RESID 99 (K): H 7.886 7.886 7.556 0.330 RESID 100 (K): N 120.645 120.645 120.315 0.330 RESID 100 (K): HA 4.074 4.074 4.291 -0.217 RESID 100 (K): C 180.486 180.486 179.033 1.453 RESID 100 (K): CA 58.183 58.183 58.715 -0.532 RESID 100 (K): CB 31.366 31.366 32.135 -0.769 RESID 100 (K): H 8.395 8.395 7.774 0.621 RESID 101 (K): N 119.297 119.297 117.895 1.402 RESID 101 (K): HA 4.082 4.082 4.092 -0.010 RESID 101 (K): C 177.669 177.669 177.790 -0.121 RESID 101 (K): CA 58.466 58.466 58.475 -0.009 RESID 101 (K): CB 32.245 32.245 31.961 0.284 RESID 101 (K): H 7.713 7.713 7.867 -0.154 RESID 102 (K): N 116.847 116.847 117.929 -1.082 RESID 102 (K): HA 4.093 4.093 4.178 -0.085 RESID 102 (K): C 176.357 176.357 176.202 0.155 RESID 102 (K): CA 55.789 55.789 55.663 0.126 RESID 102 (K): CB 32.003 32.003 32.246 -0.243 RESID 102 (K): H 7.124 7.124 7.236 -0.112 RESID 103 (G): N 105.781 105.781 106.650 -0.869 RESID 103 (G): C 174.378 174.378 174.751 -0.373 RESID 103 (G): CA 45.054 45.054 45.056 -0.002 RESID 103 (G): H 7.771 7.771 7.483 0.288 RESID 104 (Y): N 119.257 119.257 119.383 -0.126 RESID 104 (Y): HA 4.938 4.938 4.426 0.512 RESID 104 (Y): C 175.223 175.223 174.968 0.255 RESID 104 (Y): CA 54.451 54.451 55.751 -1.300 RESID 104 (Y): CB 37.745 37.745 37.918 -0.173 RESID 104 (Y): H 6.914 6.914 7.082 -0.168 RESID 105 (D): N 122.574 122.574 125.106 -2.532 RESID 105 (D): HA 4.781 4.781 4.549 0.232 RESID 105 (D): C 174.818 174.818 174.740 0.078 RESID 105 (D): CA 54.215 54.215 53.576 0.639 RESID 105 (D): CB 41.801 41.801 41.048 0.753 RESID 105 (D): H 8.223 8.223 8.314 -0.091 RESID 106 (V): N 121.990 121.990 124.921 -2.931 RESID 106 (V): HA 5.257 5.257 4.782 0.475 RESID 106 (V): C 173.835 173.835 174.891 -1.056 RESID 106 (V): CA 60.042 60.042 60.536 -0.494 RESID 106 (V): CB 34.379 34.379 32.966 1.413 RESID 106 (V): H 7.876 7.876 7.773 0.103 RESID 107 (Y): N 125.444 125.444 123.083 2.361 RESID 107 (Y): HA 5.007 5.007 4.897 0.110 RESID 107 (Y): C 174.765 174.765 174.628 0.137 RESID 107 (Y): CA 56.065 56.065 56.914 -0.849 RESID 107 (Y): CB 41.889 41.889 42.082 -0.193 RESID 107 (Y): H 9.400 9.400 9.169 0.231 RESID 108 (T): N 111.100 111.100 114.577 -3.477 RESID 108 (T): HA 5.212 5.212 5.307 -0.095 RESID 108 (T): C 174.350 174.350 174.046 0.304 RESID 108 (T): CA 59.514 59.514 59.648 -0.134 RESID 108 (T): CB 70.911 70.911 71.143 -0.232 RESID 108 (T): H 8.801 8.801 8.398 0.403 RESID 109 (S): N 114.650 114.650 118.222 -3.572 RESID 109 (S): HA 4.901 4.901 4.916 -0.015 RESID 109 (S): C 172.399 172.399 173.982 -1.583 RESID 109 (S): CA 57.974 57.974 57.447 0.527 RESID 109 (S): CB 67.764 67.764 66.342 1.422 RESID 109 (S): H 8.565 8.565 8.441 0.124 RESID 110 (R): N 119.807 119.807 122.342 -2.535 RESID 110 (R): HA 5.009 5.009 4.968 0.041 RESID 110 (R): C 175.995 175.995 176.622 -0.627 RESID 110 (R): CA 56.009 56.009 57.124 -1.115 RESID 110 (R): CB 31.817 31.817 31.217 0.600 RESID 110 (R): H 8.948 8.948 8.423 0.525 RESID 111 (N): N 110.690 110.690 113.944 -3.254 RESID 111 (N): HA 4.633 4.633 4.820 -0.187 RESID 111 (N): C 174.460 174.460 174.593 -0.133 RESID 111 (N): CA 51.370 51.370 52.628 -1.258 RESID 111 (N): CB 40.117 40.117 39.482 0.635 RESID 111 (N): H 7.426 7.426 7.854 -0.428 RESID 112 (E): N 119.451 119.451 119.020 0.431 RESID 112 (E): HA 3.808 3.808 3.951 -0.143 RESID 112 (E): C 176.445 176.445 177.689 -1.244 RESID 112 (E): CA 60.193 60.193 60.030 0.163 RESID 112 (E): CB 30.606 30.606 29.531 1.075 RESID 112 (E): H 9.529 9.529 8.781 0.748 RESID 113 (D): N 120.739 120.739 119.501 1.238 RESID 113 (D): HA 4.369 4.369 4.339 0.030 RESID 113 (D): C 179.043 179.043 178.857 0.186 RESID 113 (D): CA 58.105 58.105 58.320 -0.215 RESID 113 (D): CB 40.947 40.947 40.460 0.487 RESID 113 (D): H 8.256 8.256 8.392 -0.136 RESID 114 (E): N 119.817 119.817 119.747 0.070 RESID 114 (E): HA 4.050 4.050 4.040 0.010 RESID 114 (E): C 178.770 178.770 178.613 0.157 RESID 114 (E): CA 59.240 59.240 59.447 -0.207 RESID 114 (E): CB 30.656 30.656 29.102 1.554 RESID 114 (E): H 8.577 8.577 7.963 0.614 RESID 115 (A): N 121.470 121.470 122.141 -0.671 RESID 115 (A): HA 4.055 4.055 4.038 0.017 RESID 115 (A): C 178.962 178.962 179.285 -0.323 RESID 115 (A): CA 55.213 55.213 55.293 -0.080 RESID 115 (A): CB 19.857 19.857 18.360 1.497 RESID 115 (A): H 8.358 8.358 7.853 0.505 RESID 116 (K): N 117.285 117.285 118.709 -1.424 RESID 116 (K): HA 3.658 3.658 4.054 -0.396 RESID 116 (K): C 178.583 178.583 178.709 -0.126 RESID 116 (K): CA 60.917 60.917 59.495 1.422 RESID 116 (K): CB 32.811 32.811 32.390 0.421 RESID 116 (K): H 8.350 8.350 8.137 0.213 RESID 117 (K): N 118.433 118.433 119.894 -1.461 RESID 117 (K): HA 3.986 3.986 4.028 -0.042 RESID 117 (K): C 179.380 179.380 178.976 0.404 RESID 117 (K): CA 59.605 59.605 59.081 0.524 RESID 117 (K): CB 32.382 32.382 32.057 0.325 RESID 117 (K): H 7.345 7.345 7.860 -0.515 RESID 118 (K): N 118.166 118.166 119.327 -1.161 RESID 118 (K): HA 3.939 3.939 3.840 0.099 RESID 118 (K): C 178.088 178.088 179.064 -0.976 RESID 118 (K): CA 57.556 57.556 58.459 -0.903 RESID 118 (K): CB 31.140 31.140 31.873 -0.733 RESID 118 (K): H 8.130 8.130 7.865 0.265 RESID 119 (L): N 120.654 120.654 120.982 -0.328 RESID 119 (L): HA 3.784 3.784 3.976 -0.192 RESID 119 (L): C 177.567 177.567 178.580 -1.013 RESID 119 (L): CA 57.914 57.914 58.056 -0.142 RESID 119 (L): CB 42.174 42.174 41.969 0.205 RESID 119 (L): H 8.592 8.592 8.181 0.411 RESID 120 (K): N 118.314 118.314 118.408 -0.094 RESID 120 (K): HA 3.545 3.545 3.851 -0.306 RESID 120 (K): C 178.624 178.624 179.130 -0.506 RESID 120 (K): CA 60.290 60.290 59.915 0.375 RESID 120 (K): CB 31.764 31.764 32.318 -0.554 RESID 120 (K): H 7.753 7.753 8.047 -0.294 RESID 121 (E): N 118.446 118.446 119.568 -1.122 RESID 121 (E): HA 4.006 4.006 4.288 -0.282 RESID 121 (E): C 178.744 178.744 178.918 -0.174 RESID 121 (E): CA 59.539 59.539 59.308 0.231 RESID 121 (E): CB 29.363 29.363 29.273 0.090 RESID 121 (E): H 7.777 7.777 8.079 -0.302 RESID 122 (A): N 121.333 121.333 121.529 -0.196 RESID 122 (A): HA 3.956 3.956 4.165 -0.209 RESID 122 (A): C 179.973 179.973 179.902 0.071 RESID 122 (A): CA 54.960 54.960 54.931 0.029 RESID 122 (A): CB 18.428 18.428 18.469 -0.041 RESID 122 (A): H 8.229 8.229 7.814 0.415 RESID 123 (L): N 118.790 118.790 119.301 -0.511 RESID 123 (L): HA 3.780 3.780 4.098 -0.318 RESID 123 (L): C 179.703 179.703 179.229 0.474 RESID 123 (L): CA 57.889 57.889 57.334 0.555 RESID 123 (L): CB 40.852 40.852 41.733 -0.881 RESID 123 (L): H 8.177 8.177 7.754 0.423 RESID 124 (E): N 120.881 120.881 119.993 0.888 RESID 124 (E): HA 4.144 4.144 4.169 -0.025 RESID 124 (E): C 179.732 179.732 179.505 0.227 RESID 124 (E): CA 59.439 59.439 59.780 -0.341 RESID 124 (E): CB 29.520 29.520 29.755 -0.235 RESID 124 (E): H 8.393 8.393 8.371 0.022 RESID 125 (K): N 119.526 119.526 116.911 2.615 RESID 125 (K): HA 4.259 4.259 4.475 -0.216 RESID 125 (K): C 177.862 177.862 178.915 -1.053 RESID 125 (K): CA 57.945 57.945 57.477 0.468 RESID 125 (K): CB 32.357 32.357 32.191 0.166 RESID 125 (K): H 8.290 8.290 8.190 0.100 RESID 126 (S): N 114.103 114.103 112.489 1.614 RESID 126 (S): HA 4.385 4.385 4.431 -0.046 RESID 126 (S): C 174.460 174.460 175.298 -0.838 RESID 126 (S): CA 59.611 59.611 59.732 -0.121 RESID 126 (S): CB 63.479 63.479 64.000 -0.521 RESID 126 (S): H 7.702 7.702 7.746 -0.044 RESID 127 (G): N 108.584 108.584 109.557 -0.973 RESID 127 (G): C 174.103 174.103 175.589 -1.486 RESID 127 (G): CA 45.437 45.437 45.204 0.233 RESID 127 (G): H 7.933 7.933 7.564 0.369 RESID 128 (S): N 115.990 115.990 116.310 -0.320 RESID 128 (S): HA 4.590 4.590 4.351 0.239 RESID 128 (S): C 174.412 174.412 175.186 -0.774 RESID 128 (S): CA 57.986 57.986 60.827 -2.841 RESID 128 (S): CB 63.336 63.336 64.408 -1.072 RESID 128 (S): H 8.091 8.091 8.239 -0.148 RESID 129 (L): N 125.492 125.492 121.864 3.628 RESID 129 (L): HA 4.441 4.441 4.599 -0.158 RESID 129 (L): C 177.084 177.084 175.523 1.561 RESID 129 (L): CA 54.876 54.876 53.352 1.524 RESID 129 (L): CB 42.309 42.309 44.362 -2.053 RESID 129 (L): H 8.262 8.262 7.361 0.901 RESID 130 (E): N 121.006 121.006 118.314 2.692 RESID 130 (E): HA 3.975 3.975 4.101 -0.126 RESID 130 (E): C 176.435 176.435 175.779 0.656 RESID 130 (E): CA 56.812 56.812 56.252 0.560 RESID 130 (E): CB 30.279 30.279 30.346 -0.067 RESID 130 (E): H 8.398 8.398 8.371 0.027 RESID 131 (H): HA 4.591 4.591 4.673 -0.082 RESID 131 (H): C 174.179 174.179 174.747 -0.568 RESID 131 (H): CA 56.149 56.149 55.031 1.118 RESID 131 (H): CB 30.831 30.831 29.511 1.320 RESID 132 (H): N 125.794 125.794 123.929 1.865 RESID 132 (H): HA 4.416 4.416 4.665 -0.249 RESID 132 (H): C 179.523 179.523 174.826 4.697 RESID 132 (H): CA 57.516 57.516 55.797 1.720 RESID 132 (H): CB 31.008 31.008 30.305 0.703 RESID 132 (H): H 7.935 7.935 8.613 -0.678 N HA C CA CB H RESID 3 (V): 4.434 0.217 -0.815 -1.160 -0.265 -0.201 RESID 4 (V): -0.178 -0.132 -1.424 -0.750 -0.276 0.065 RESID 5 (I): -0.935 0.348 -0.461 -0.786 -0.103 -0.280 RESID 6 (L): -0.435 0.324 -1.335 -0.325 2.308 0.482 RESID 7 (V): -2.897 0.118 -1.160 -0.047 1.154 -0.179 RESID 8 (L): -0.848 0.259 -1.085 -0.128 0.875 0.474 RESID 9 (T): -1.889 -0.103 -2.226 0.398 -0.073 -0.560 RESID 10 (G): -4.731 ----- -0.343 -1.102 ----- -1.045 RESID 11 (D): 0.481 0.120 -0.417 0.326 0.223 -0.170 RESID 12 (E): ----- 0.090 0.522 -0.714 -0.646 ----- RESID 13 (R): 3.857 0.098 0.905 0.496 -0.740 0.138 RESID 14 (I): 0.312 -0.102 0.033 0.154 -0.385 -0.048 RESID 15 (A): 0.340 -0.157 0.014 0.709 -0.044 -0.341 RESID 16 (E): -0.738 0.309 -0.202 -0.766 -0.227 0.236 RESID 17 (E): 0.146 -0.021 0.824 0.494 -0.186 0.040 RESID 18 (L): -0.567 0.005 -0.586 0.442 -0.709 0.353 RESID 19 (R): 2.257 -0.214 0.290 1.070 -0.441 0.747 RESID 20 (K): -0.138 -0.018 0.270 -0.284 0.295 0.227 RESID 21 (E): 1.036 -0.102 -0.193 0.015 -0.028 0.130 RESID 22 (V): -0.248 -0.263 -1.787 -0.034 -0.306 -0.073 RESID 23 (Q): -1.104 -0.270 -0.079 0.507 -0.099 -0.018 RESID 24 (K): -0.389 -0.152 -1.108 0.450 0.455 -0.323 RESID 25 (H): 1.233 -0.067 0.852 0.674 0.900 -0.278 RESID 26 (D): -2.599 -0.233 -0.545 -0.541 -0.418 0.046 RESID 27 (P): ----- 0.008 0.141 -0.076 -0.062 ----- RESID 28 (N): -0.856 -0.039 -0.010 0.264 -0.401 0.611 RESID 29 (V): 0.861 -0.122 -0.886 -0.280 0.291 -0.080 RESID 30 (K): 2.056 0.030 -0.991 -0.216 -0.850 1.005 RESID 31 (T): -0.182 0.189 0.544 -1.393 0.972 -0.053 RESID 32 (V): -3.836 0.233 -0.654 -0.117 0.235 0.754 RESID 33 (P): ----- 0.129 -0.592 -0.211 0.528 ----- RESID 34 (T): 0.885 -0.081 0.602 -0.652 -0.577 0.413 RESID 35 (K): ----- 0.066 -0.767 0.139 -0.086 ----- RESID 36 (D): 1.614 0.115 0.524 -0.158 1.085 0.052 RESID 37 (K): ----- 0.097 -0.147 -0.836 0.254 ----- RESID 38 (E): 1.402 0.179 -0.340 -0.405 0.214 0.185 RESID 39 (K): 0.249 0.342 -1.521 -1.645 0.895 0.012 RESID 40 (V): -2.413 -0.165 -0.675 0.333 0.328 -0.505 RESID 41 (K): 0.252 -0.208 -0.186 1.660 -0.454 -0.127 RESID 42 (E): 1.414 -0.020 0.491 0.369 0.383 0.230 RESID 43 (E): -0.789 0.058 0.854 0.616 -0.622 0.002 RESID 44 (I): 1.450 -0.038 -0.822 0.436 -0.310 0.216 RESID 45 (E): -0.072 0.101 -0.076 -0.069 -0.025 0.220 RESID 46 (K): -0.409 -0.080 -0.210 1.301 0.997 0.319 RESID 47 (A): 0.450 0.117 0.758 0.183 -0.675 0.139 RESID 48 (R): 0.119 0.101 1.584 -0.091 -0.686 0.427 RESID 49 (K): 1.355 -0.118 -0.406 0.704 0.432 0.322 RESID 50 (Q): -0.592 0.036 -0.375 0.509 0.575 0.061 RESID 51 (G): 2.020 ----- 0.427 0.982 ----- 0.484 RESID 52 (R): -0.112 -0.038 -1.110 0.776 1.031 -0.222 RESID 53 (P): ----- 0.115 -1.640 -0.348 -0.334 ----- RESID 54 (I): -4.587 0.323 -1.442 -0.638 -0.197 -0.489 RESID 55 (V): -2.984 0.207 -0.929 0.107 2.070 -0.349 RESID 56 (V): -0.101 0.393 -0.464 -0.759 1.855 0.765 RESID 57 (F): -0.508 -0.228 0.084 1.607 -0.270 -0.122 RESID 58 (V): 2.495 -0.246 -0.167 1.050 -0.721 0.376 RESID 59 (R): 4.063 -0.079 -0.186 0.586 -0.967 0.038 RESID 60 (G): -0.776 ----- -0.505 0.161 ----- -0.109 RESID 61 (G): 1.522 ----- 1.490 0.845 ----- -0.410 RESID 62 (D): 2.881 0.137 0.082 -1.318 -2.060 0.415 RESID 63 (D): 0.480 -0.060 0.641 -0.049 0.771 -0.757 RESID 64 (E): 1.955 -0.022 -0.111 0.495 -0.036 0.041 RESID 65 (R): 0.664 -0.294 0.157 1.407 0.536 0.031 RESID 66 (A): -3.383 -0.057 -0.532 -0.056 0.067 0.069 RESID 67 (K): 1.567 -0.137 -0.288 0.333 0.127 0.065 RESID 68 (D): -2.066 -0.100 0.834 0.684 0.635 0.438 RESID 69 (I): -1.005 -0.159 -1.024 -0.022 0.030 0.047 RESID 70 (A): 1.012 -0.048 -0.421 0.549 0.557 0.305 RESID 71 (E): -3.847 -0.113 0.753 0.538 0.051 0.511 RESID 72 (Y): 0.383 0.085 -0.558 -0.255 -0.136 0.042 RESID 73 (A): -0.135 -0.117 -0.641 0.058 0.589 0.405 RESID 74 (Q): -2.114 0.125 1.626 0.376 0.372 0.278 RESID 75 (K): 5.200 -0.046 0.526 0.749 -0.512 0.563 RESID 76 (E): 1.564 -0.203 -0.838 0.245 -0.287 0.063 RESID 77 (G): -1.410 ----- 1.042 -0.108 ----- 0.060 RESID 78 (L): 1.946 -0.364 -0.079 1.026 -1.076 0.253 RESID 79 (R): -3.626 0.132 -0.297 0.646 0.928 -0.265 RESID 80 (V): -3.802 -0.008 -0.211 -0.688 1.391 -0.070 RESID 81 (I): 0.912 -0.024 -0.869 -0.067 -0.778 -0.040 RESID 82 (V): -0.453 0.245 -0.444 -1.194 0.481 0.551 RESID 83 (I): -1.494 -0.074 -1.457 -0.300 0.654 0.690 RESID 84 (I): -2.843 -0.197 -1.236 0.511 1.240 -0.012 RESID 85 (V): -3.166 0.289 1.819 -1.924 0.057 -0.339 RESID 86 (S): 1.102 -0.463 -2.080 1.645 -1.191 -0.119 RESID 87 (Q): -2.695 0.230 -0.031 -0.463 0.251 -0.250 RESID 88 (D): 0.800 -0.137 -0.550 0.289 -1.760 0.932 RESID 89 (E): -0.254 -0.063 0.755 -0.016 -0.295 -0.032 RESID 90 (E): -0.358 0.121 -0.020 -0.139 -0.296 0.390 RESID 91 (A): 0.793 -0.029 1.949 -0.349 -0.404 -0.291 RESID 92 (L): 0.429 0.074 -1.501 0.093 0.601 0.648 RESID 93 (R): -0.213 0.001 -0.011 -0.344 0.054 -0.236 RESID 94 (K): -0.754 -0.418 -0.061 0.364 0.287 0.284 RESID 95 (G): 0.424 ----- -0.757 -0.066 ----- 0.204 RESID 96 (Y): -2.431 -0.095 -1.025 0.099 -0.026 0.542 RESID 97 (E): 0.637 -0.005 -0.273 0.806 0.887 0.171 RESID 98 (D): -3.774 -0.013 0.259 0.067 0.986 0.091 RESID 99 (K): -0.726 -0.290 -0.493 -0.180 -0.312 0.330 RESID 100 (K): 0.330 -0.217 1.453 -0.532 -0.769 0.621 RESID 101 (K): 1.402 -0.010 -0.121 -0.009 0.284 -0.154 RESID 102 (K): -1.082 -0.085 0.155 0.126 -0.243 -0.112 RESID 103 (G): -0.869 ----- -0.373 -0.002 ----- 0.288 RESID 104 (Y): -0.126 0.512 0.255 -1.300 -0.173 -0.168 RESID 105 (D): -2.532 0.232 0.078 0.639 0.753 -0.091 RESID 106 (V): -2.931 0.475 -1.056 -0.494 1.413 0.103 RESID 107 (Y): 2.361 0.110 0.137 -0.849 -0.193 0.231 RESID 108 (T): -3.477 -0.095 0.304 -0.134 -0.232 0.403 RESID 109 (S): -3.572 -0.015 -1.583 0.527 1.422 0.124 RESID 110 (R): -2.535 0.041 -0.627 -1.115 0.600 0.525 RESID 111 (N): -3.254 -0.187 -0.133 -1.258 0.635 -0.428 RESID 112 (E): 0.431 -0.143 -1.244 0.163 1.075 0.748 RESID 113 (D): 1.238 0.030 0.186 -0.215 0.487 -0.136 RESID 114 (E): 0.070 0.010 0.157 -0.207 1.554 0.614 RESID 115 (A): -0.671 0.017 -0.323 -0.080 1.497 0.505 RESID 116 (K): -1.424 -0.396 -0.126 1.422 0.421 0.213 RESID 117 (K): -1.461 -0.042 0.404 0.524 0.325 -0.515 RESID 118 (K): -1.161 0.099 -0.976 -0.903 -0.733 0.265 RESID 119 (L): -0.328 -0.192 -1.013 -0.142 0.205 0.411 RESID 120 (K): -0.094 -0.306 -0.506 0.375 -0.554 -0.294 RESID 121 (E): -1.122 -0.282 -0.174 0.231 0.090 -0.302 RESID 122 (A): -0.196 -0.209 0.071 0.029 -0.041 0.415 RESID 123 (L): -0.511 -0.318 0.474 0.555 -0.881 0.423 RESID 124 (E): 0.888 -0.025 0.227 -0.341 -0.235 0.022 RESID 125 (K): 2.615 -0.216 -1.053 0.468 0.166 0.100 RESID 126 (S): 1.614 -0.046 -0.838 -0.121 -0.521 -0.044 RESID 127 (G): -0.973 ----- -1.486 0.233 ----- 0.369 RESID 128 (S): -0.320 0.239 -0.774 -2.841 -1.072 -0.148 RESID 129 (L): 3.628 -0.158 1.561 1.524 -2.053 0.901 RESID 130 (E): 2.692 -0.126 0.656 0.560 -0.067 0.027 RESID 131 (H): ----- -0.082 -0.568 1.118 1.320 ----- RESID 132 (H): 1.865 -0.249 4.697 1.720 0.703 -0.678 DATA CS_STAT_INFO N RMS: 1.987 ppm Count: 124 Average Difference: 0.178 +/- 1.987 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 140 Average Difference: -0.007 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 131 Average Difference: 0.181 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.740 ppm Count: 131 Average Difference: -0.052 +/- 0.741 ppm DATA CS_STAT_INFO CB RMS: 0.770 ppm Count: 122 Average Difference: -0.113 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 124 Average Difference: -0.121 +/- 0.377 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 109.248 0.094 RESID 2 (G): C 172.736 172.736 171.502 1.234 RESID 2 (G): CA 45.656 45.656 45.640 0.016 RESID 2 (G): H 8.632 8.632 8.430 0.202 RESID 3 (V): N 123.457 123.457 118.982 4.475 RESID 3 (V): HA 4.981 4.981 4.639 0.342 RESID 3 (V): C 173.780 173.780 174.494 -0.714 RESID 3 (V): CA 60.350 60.350 61.100 -0.750 RESID 3 (V): CB 36.113 36.113 35.472 0.641 RESID 3 (V): H 7.516 7.516 8.308 -0.792 RESID 4 (V): N 125.375 125.375 127.207 -1.832 RESID 4 (V): HA 4.531 4.531 4.872 -0.341 RESID 4 (V): C 173.185 173.185 175.192 -2.007 RESID 4 (V): CA 60.501 60.501 60.170 0.331 RESID 4 (V): CB 33.795 33.795 32.660 1.135 RESID 4 (V): H 8.810 8.810 8.572 0.238 RESID 5 (I): N 127.180 127.180 129.069 -1.889 RESID 5 (I): HA 4.869 4.869 4.429 0.440 RESID 5 (I): C 174.303 174.303 175.006 -0.703 RESID 5 (I): CA 59.410 59.410 60.192 -0.782 RESID 5 (I): CB 38.643 38.643 37.898 0.745 RESID 5 (I): H 8.800 8.800 8.870 -0.070 RESID 6 (L): N 129.025 129.025 129.735 -0.710 RESID 6 (L): HA 5.013 5.013 4.964 0.049 RESID 6 (L): C 174.847 174.847 176.381 -1.534 RESID 6 (L): CA 53.468 53.468 53.712 -0.244 RESID 6 (L): CB 44.293 44.293 42.110 2.183 RESID 6 (L): H 9.424 9.424 8.841 0.583 RESID 7 (V): N 123.364 123.364 126.745 -3.381 RESID 7 (V): HA 4.657 4.657 4.409 0.248 RESID 7 (V): C 174.210 174.210 175.393 -1.183 RESID 7 (V): CA 60.827 60.827 61.855 -1.028 RESID 7 (V): CB 32.253 32.253 31.917 0.336 RESID 7 (V): H 8.653 8.653 8.402 0.251 RESID 8 (L): N 130.560 130.560 131.691 -1.131 RESID 8 (L): HA 5.296 5.296 5.055 0.241 RESID 8 (L): C 175.744 175.744 176.783 -1.039 RESID 8 (L): CA 53.886 53.886 54.050 -0.164 RESID 8 (L): CB 42.496 42.496 41.730 0.766 RESID 8 (L): H 9.069 9.069 8.424 0.645 RESID 9 (T): N 112.810 112.810 115.194 -2.384 RESID 9 (T): HA 4.959 4.959 5.043 -0.084 RESID 9 (T): C 174.213 174.213 175.902 -1.689 RESID 9 (T): CA 59.948 59.948 59.651 0.297 RESID 9 (T): CB 70.756 70.756 70.824 -0.068 RESID 9 (T): H 8.028 8.028 8.669 -0.641 RESID 10 (G): N 107.740 107.740 110.470 -2.730 RESID 10 (G): C 173.064 173.064 173.286 -0.222 RESID 10 (G): CA 45.430 45.430 45.373 0.057 RESID 10 (G): H 7.827 7.827 8.904 -1.077 RESID 11 (D): N 119.119 119.119 117.937 1.182 RESID 11 (D): HA 4.853 4.853 4.637 0.216 RESID 11 (D): C 176.118 176.118 175.191 0.927 RESID 11 (D): CA 52.972 52.972 53.023 -0.051 RESID 11 (D): CB 43.241 43.241 43.508 -0.267 RESID 11 (D): H 7.642 7.642 7.346 0.296 RESID 12 (E): HA 4.100 4.100 4.048 0.052 RESID 12 (E): C 178.508 178.508 177.933 0.575 RESID 12 (E): CA 58.464 58.464 58.916 -0.452 RESID 12 (E): CB 29.333 29.333 29.866 -0.533 RESID 13 (R): N 121.589 121.589 119.101 2.488 RESID 13 (R): HA 4.137 4.137 4.049 0.088 RESID 13 (R): C 179.625 179.625 178.454 1.171 RESID 13 (R): CA 59.418 59.418 58.918 0.500 RESID 13 (R): CB 29.355 29.355 29.900 -0.545 RESID 13 (R): H 8.593 8.593 7.613 0.980 RESID 14 (I): N 119.911 119.911 118.980 0.931 RESID 14 (I): HA 3.650 3.650 3.686 -0.036 RESID 14 (I): C 177.727 177.727 177.563 0.164 RESID 14 (I): CA 65.158 65.158 64.869 0.289 RESID 14 (I): CB 37.339 37.339 37.625 -0.286 RESID 14 (I): H 7.823 7.823 7.965 -0.142 RESID 15 (A): N 121.015 121.015 121.223 -0.208 RESID 15 (A): HA 3.719 3.719 3.792 -0.073 RESID 15 (A): C 178.994 178.994 179.082 -0.088 RESID 15 (A): CA 55.890 55.890 55.286 0.604 RESID 15 (A): CB 17.851 17.851 17.785 0.066 RESID 15 (A): H 7.610 7.610 7.699 -0.089 RESID 16 (E): N 117.655 117.655 118.035 -0.380 RESID 16 (E): HA 4.134 4.134 3.877 0.257 RESID 16 (E): C 178.517 178.517 178.744 -0.227 RESID 16 (E): CA 58.279 58.279 58.529 -0.250 RESID 16 (E): CB 29.222 29.222 29.156 0.066 RESID 16 (E): H 7.808 7.808 7.504 0.304 RESID 17 (E): N 119.648 119.648 118.758 0.890 RESID 17 (E): HA 4.054 4.054 4.111 -0.057 RESID 17 (E): C 180.213 180.213 179.028 1.185 RESID 17 (E): CA 59.234 59.234 58.498 0.736 RESID 17 (E): CB 29.152 29.152 29.449 -0.297 RESID 17 (E): H 8.002 8.002 8.072 -0.070 RESID 18 (L): N 119.118 119.118 118.845 0.273 RESID 18 (L): HA 4.100 4.100 4.229 -0.129 RESID 18 (L): C 178.233 178.233 178.531 -0.298 RESID 18 (L): CA 57.806 57.806 57.127 0.680 RESID 18 (L): CB 40.871 40.871 41.833 -0.962 RESID 18 (L): H 8.554 8.554 8.142 0.412 RESID 19 (R): N 122.158 122.158 120.165 1.993 RESID 19 (R): HA 3.815 3.815 4.152 -0.337 RESID 19 (R): C 178.686 178.686 178.368 0.318 RESID 19 (R): CA 60.916 60.916 59.871 1.044 RESID 19 (R): CB 29.339 29.339 29.860 -0.521 RESID 19 (R): H 8.274 8.274 7.564 0.710 RESID 20 (K): N 118.130 118.130 117.329 0.801 RESID 20 (K): HA 3.935 3.935 4.323 -0.388 RESID 20 (K): C 179.078 179.078 178.880 0.198 RESID 20 (K): CA 59.753 59.753 59.010 0.743 RESID 20 (K): CB 32.440 32.440 31.848 0.592 RESID 20 (K): H 7.977 7.977 7.689 0.288 RESID 21 (E): N 120.451 120.451 119.520 0.931 RESID 21 (E): HA 4.055 4.055 4.168 -0.113 RESID 21 (E): C 178.995 178.995 179.062 -0.067 RESID 21 (E): CA 59.103 59.103 58.691 0.412 RESID 21 (E): CB 29.163 29.163 28.945 0.218 RESID 21 (E): H 7.813 7.813 7.947 -0.134 RESID 22 (V): N 119.654 119.654 120.007 -0.353 RESID 22 (V): HA 3.440 3.440 3.665 -0.225 RESID 22 (V): C 176.428 176.428 178.166 -1.738 RESID 22 (V): CA 67.121 67.121 66.609 0.512 RESID 22 (V): CB 31.452 31.452 30.891 0.561 RESID 22 (V): H 8.146 8.146 7.940 0.206 RESID 23 (Q): N 116.884 116.884 117.074 -0.190 RESID 23 (Q): HA 3.952 3.952 4.361 -0.409 RESID 23 (Q): C 177.429 177.429 177.516 -0.087 RESID 23 (Q): CA 58.767 58.767 58.039 0.727 RESID 23 (Q): CB 28.551 28.551 28.642 -0.091 RESID 23 (Q): H 7.588 7.588 7.514 0.074 RESID 24 (K): N 116.529 116.529 116.675 -0.146 RESID 24 (K): HA 3.996 3.996 4.229 -0.233 RESID 24 (K): C 177.508 177.508 178.573 -1.065 RESID 24 (K): CA 58.414 58.414 57.493 0.921 RESID 24 (K): CB 32.917 32.917 32.361 0.556 RESID 24 (K): H 7.544 7.544 7.836 -0.292 RESID 25 (H): N 119.657 119.657 118.472 1.185 RESID 25 (H): HA 4.253 4.253 4.589 -0.336 RESID 25 (H): C 175.915 175.915 175.267 0.648 RESID 25 (H): CA 59.442 59.442 58.889 0.553 RESID 25 (H): CB 31.870 31.870 31.302 0.568 RESID 25 (H): H 7.809 7.809 7.853 -0.044 RESID 26 (D): N 113.221 113.221 115.973 -2.752 RESID 26 (D): HA 4.735 4.735 5.001 -0.266 RESID 26 (D): C 173.856 173.856 174.409 -0.553 RESID 26 (D): CA 51.670 51.670 52.411 -0.741 RESID 26 (D): CB 42.366 42.366 43.434 -1.068 RESID 26 (D): H 8.358 8.358 8.354 0.004 RESID 27 (P): HA 4.566 4.566 4.635 -0.069 RESID 27 (P): C 176.845 176.845 176.545 0.300 RESID 27 (P): CA 63.877 63.877 63.621 0.256 RESID 27 (P): CB 32.285 32.285 32.105 0.180 RESID 28 (N): N 115.529 115.529 116.691 -1.162 RESID 28 (N): HA 4.672 4.672 4.736 -0.064 RESID 28 (N): C 175.632 175.632 175.516 0.116 RESID 28 (N): CA 53.815 53.815 53.626 0.189 RESID 28 (N): CB 39.094 39.094 39.551 -0.457 RESID 28 (N): H 8.570 8.570 8.056 0.514 RESID 29 (V): N 121.867 121.867 120.965 0.902 RESID 29 (V): HA 3.884 3.884 3.829 0.055 RESID 29 (V): C 175.085 175.085 175.817 -0.732 RESID 29 (V): CA 63.175 63.175 63.579 -0.404 RESID 29 (V): CB 31.998 31.998 31.593 0.405 RESID 29 (V): H 7.465 7.465 7.595 -0.130 RESID 30 (K): N 130.242 130.242 128.043 2.199 RESID 30 (K): HA 4.434 4.434 4.559 -0.125 RESID 30 (K): C 175.093 175.093 175.759 -0.666 RESID 30 (K): CA 55.373 55.373 55.056 0.317 RESID 30 (K): CB 32.427 32.427 33.392 -0.965 RESID 30 (K): H 9.036 9.036 8.073 0.963 RESID 31 (T): N 113.173 113.173 114.528 -1.355 RESID 31 (T): HA 5.688 5.688 5.421 0.267 RESID 31 (T): C 174.708 174.708 173.712 0.996 RESID 31 (T): CA 58.537 58.537 60.315 -1.778 RESID 31 (T): CB 71.419 71.419 71.165 0.254 RESID 31 (T): H 8.185 8.185 8.349 -0.164 RESID 32 (V): N 122.168 122.168 124.942 -2.774 RESID 32 (V): HA 4.895 4.895 4.665 0.230 RESID 32 (V): C 173.388 173.388 174.046 -0.658 RESID 32 (V): CA 58.733 58.733 58.474 0.259 RESID 32 (V): CB 33.904 33.904 34.011 -0.107 RESID 32 (V): H 8.968 8.968 8.462 0.506 RESID 33 (P): HA 4.974 4.974 4.869 0.105 RESID 33 (P): C 177.848 177.848 178.384 -0.536 RESID 33 (P): CA 62.342 62.342 61.830 0.512 RESID 33 (P): CB 33.021 33.021 32.789 0.231 RESID 34 (T): N 114.266 114.266 111.934 2.332 RESID 34 (T): HA 4.118 4.118 4.029 0.089 RESID 34 (T): C 176.879 176.879 176.414 0.465 RESID 34 (T): CA 64.607 64.607 66.070 -1.463 RESID 34 (T): CB 68.311 68.311 68.916 -0.605 RESID 34 (T): H 9.033 9.033 8.582 0.451 RESID 35 (K): HA 4.245 4.245 4.154 0.091 RESID 35 (K): C 176.639 176.639 177.431 -0.792 RESID 35 (K): CA 58.134 58.134 58.507 -0.373 RESID 35 (K): CB 32.303 32.303 31.990 0.313 RESID 36 (D): N 120.993 120.993 120.854 0.139 RESID 36 (D): HA 5.015 5.015 4.785 0.230 RESID 36 (D): C 176.202 176.202 176.201 0.001 RESID 36 (D): CA 53.436 53.436 54.144 -0.708 RESID 36 (D): CB 41.110 41.110 40.637 0.473 RESID 36 (D): H 7.726 7.726 7.736 -0.010 RESID 37 (K): HA 3.988 3.988 3.908 0.080 RESID 37 (K): C 177.948 177.948 178.098 -0.150 RESID 37 (K): CA 59.308 59.308 59.558 -0.250 RESID 37 (K): CB 32.848 32.848 32.431 0.416 RESID 38 (E): N 119.141 119.141 118.384 0.757 RESID 38 (E): HA 4.250 4.250 4.045 0.205 RESID 38 (E): C 178.054 178.054 178.864 -0.810 RESID 38 (E): CA 58.502 58.502 59.093 -0.591 RESID 38 (E): CB 29.207 29.207 29.207 0.000 RESID 38 (E): H 8.883 8.883 8.533 0.350 RESID 39 (K): N 118.440 118.440 118.098 0.342 RESID 39 (K): HA 4.507 4.507 4.339 0.168 RESID 39 (K): C 177.126 177.126 178.713 -1.587 RESID 39 (K): CA 56.307 56.307 58.228 -1.921 RESID 39 (K): CB 32.424 32.424 31.881 0.543 RESID 39 (K): H 8.064 8.064 8.016 0.048 RESID 40 (V): N 118.130 118.130 120.660 -2.530 RESID 40 (V): HA 3.395 3.395 3.621 -0.226 RESID 40 (V): C 176.934 176.934 177.597 -0.663 RESID 40 (V): CA 67.621 67.621 66.879 0.742 RESID 40 (V): CB 31.655 31.655 30.732 0.923 RESID 40 (V): H 7.308 7.308 7.974 -0.666 RESID 41 (K): N 118.555 118.555 119.418 -0.863 RESID 41 (K): HA 3.643 3.643 3.616 0.027 RESID 41 (K): C 178.363 178.363 178.794 -0.431 RESID 41 (K): CA 61.287 61.287 59.447 1.840 RESID 41 (K): CB 31.454 31.454 31.668 -0.213 RESID 41 (K): H 8.150 8.150 8.166 -0.016 RESID 42 (E): N 119.454 119.454 118.282 1.172 RESID 42 (E): HA 4.098 4.098 4.050 0.048 RESID 42 (E): C 179.552 179.552 179.165 0.387 RESID 42 (E): CA 59.256 59.256 59.540 -0.284 RESID 42 (E): CB 29.594 29.594 29.477 0.117 RESID 42 (E): H 8.067 8.067 7.925 0.142 RESID 43 (E): N 118.427 118.427 119.147 -0.720 RESID 43 (E): HA 4.295 4.295 4.173 0.122 RESID 43 (E): C 180.076 180.076 179.374 0.702 RESID 43 (E): CA 58.455 58.455 58.698 -0.243 RESID 43 (E): CB 28.645 28.645 29.348 -0.703 RESID 43 (E): H 8.189 8.189 8.166 0.023 RESID 44 (I): N 122.905 122.905 120.937 1.968 RESID 44 (I): HA 3.635 3.635 3.695 -0.060 RESID 44 (I): C 176.828 176.828 177.797 -0.969 RESID 44 (I): CA 66.397 66.397 65.859 0.538 RESID 44 (I): CB 37.539 37.539 37.999 -0.460 RESID 44 (I): H 8.734 8.734 8.518 0.216 RESID 45 (E): N 120.098 120.098 120.928 -0.830 RESID 45 (E): HA 4.139 4.139 4.001 0.138 RESID 45 (E): C 178.930 178.930 178.846 0.084 RESID 45 (E): CA 59.489 59.489 59.803 -0.314 RESID 45 (E): CB 29.148 29.148 29.506 -0.358 RESID 45 (E): H 8.099 8.099 8.217 -0.118 RESID 46 (K): N 118.360 118.360 119.033 -0.673 RESID 46 (K): HA 4.009 4.009 4.092 -0.083 RESID 46 (K): C 178.775 178.775 178.875 -0.100 RESID 46 (K): CA 59.902 59.902 59.080 0.822 RESID 46 (K): CB 32.702 32.702 32.351 0.351 RESID 46 (K): H 7.854 7.854 7.929 -0.075 RESID 47 (A): N 122.551 122.551 122.677 -0.126 RESID 47 (A): HA 4.128 4.128 4.033 0.095 RESID 47 (A): C 180.095 180.095 179.597 0.498 RESID 47 (A): CA 55.403 55.403 55.158 0.245 RESID 47 (A): CB 17.705 17.705 18.402 -0.697 RESID 47 (A): H 8.135 8.135 8.008 0.127 RESID 48 (R): N 118.945 118.945 117.670 1.275 RESID 48 (R): HA 4.057 4.057 4.076 -0.019 RESID 48 (R): C 179.960 179.960 178.858 1.102 RESID 48 (R): CA 59.287 59.287 58.886 0.400 RESID 48 (R): CB 29.452 29.452 30.180 -0.728 RESID 48 (R): H 8.655 8.655 8.038 0.617 RESID 49 (K): N 119.557 119.557 118.957 0.600 RESID 49 (K): HA 4.057 4.057 4.130 -0.073 RESID 49 (K): C 178.288 178.288 178.477 -0.189 RESID 49 (K): CA 58.970 58.970 58.526 0.445 RESID 49 (K): CB 32.653 32.653 32.339 0.314 RESID 49 (K): H 8.058 8.058 7.497 0.561 RESID 50 (Q): N 115.215 115.215 115.184 0.031 RESID 50 (Q): HA 4.377 4.377 4.469 -0.092 RESID 50 (Q): C 176.439 176.439 176.479 -0.040 RESID 50 (Q): CA 55.973 55.973 54.714 1.259 RESID 50 (Q): CB 29.808 29.808 29.216 0.592 RESID 50 (Q): H 7.938 7.938 7.731 0.207 RESID 51 (G): N 109.413 109.413 109.012 0.401 RESID 51 (G): C 174.570 174.570 173.871 0.699 RESID 51 (G): CA 46.595 46.595 45.865 0.730 RESID 51 (G): H 8.070 8.070 7.758 0.312 RESID 52 (R): N 119.414 119.414 119.191 0.223 RESID 52 (R): HA 4.902 4.902 4.950 -0.048 RESID 52 (R): C 173.093 173.093 174.007 -0.914 RESID 52 (R): CA 52.977 52.977 52.356 0.621 RESID 52 (R): CB 32.410 32.410 31.677 0.733 RESID 52 (R): H 7.950 7.950 7.962 -0.012 RESID 53 (P): HA 5.074 5.074 4.821 0.253 RESID 53 (P): C 174.179 174.179 175.797 -1.618 RESID 53 (P): CA 61.977 61.977 62.166 -0.189 RESID 53 (P): CB 32.534 32.534 33.441 -0.907 RESID 54 (I): N 115.161 115.161 117.263 -2.102 RESID 54 (I): HA 4.958 4.958 4.753 0.205 RESID 54 (I): C 172.097 172.097 173.459 -1.362 RESID 54 (I): CA 58.773 58.773 60.502 -1.729 RESID 54 (I): CB 41.735 41.735 41.662 0.073 RESID 54 (I): H 7.718 7.718 8.153 -0.435 RESID 55 (V): N 126.019 126.019 129.123 -3.104 RESID 55 (V): HA 4.880 4.880 4.540 0.340 RESID 55 (V): C 173.844 173.844 174.752 -0.908 RESID 55 (V): CA 60.293 60.293 60.835 -0.542 RESID 55 (V): CB 33.268 33.268 32.306 0.962 RESID 55 (V): H 8.352 8.352 8.770 -0.418 RESID 56 (V): N 127.584 127.584 127.793 -0.209 RESID 56 (V): HA 4.441 4.441 4.266 0.175 RESID 56 (V): C 173.968 173.968 175.218 -1.250 RESID 56 (V): CA 60.543 60.543 61.223 -0.680 RESID 56 (V): CB 34.380 34.380 32.493 1.887 RESID 56 (V): H 9.291 9.291 8.393 0.898 RESID 57 (F): N 125.432 125.432 128.593 -3.161 RESID 57 (F): HA 4.930 4.930 4.808 0.122 RESID 57 (F): C 174.987 174.987 175.335 -0.348 RESID 57 (F): CA 58.208 58.208 57.658 0.550 RESID 57 (F): CB 39.886 39.886 38.819 1.067 RESID 57 (F): H 8.585 8.585 8.649 -0.064 RESID 58 (V): N 123.763 123.763 123.030 0.733 RESID 58 (V): HA 4.202 4.202 4.257 -0.055 RESID 58 (V): C 174.791 174.791 175.076 -0.285 RESID 58 (V): CA 60.881 60.881 60.559 0.322 RESID 58 (V): CB 34.712 34.712 33.794 0.918 RESID 58 (V): H 9.008 9.008 8.317 0.691 RESID 59 (R): N 127.924 127.924 125.507 2.417 RESID 59 (R): HA 4.582 4.582 4.760 -0.178 RESID 59 (R): C 177.755 177.755 176.901 0.854 RESID 59 (R): CA 56.538 56.538 55.162 1.376 RESID 59 (R): CB 30.513 30.513 32.264 -1.751 RESID 59 (R): H 8.820 8.820 8.241 0.579 RESID 60 (G): N 110.441 110.441 110.907 -0.466 RESID 60 (G): C 174.818 174.818 174.315 0.503 RESID 60 (G): CA 46.988 46.988 45.896 1.092 RESID 60 (G): H 8.200 8.200 8.378 -0.178 RESID 61 (G): N 109.411 109.411 114.786 -5.375 RESID 61 (G): C 174.550 174.550 174.645 -0.095 RESID 61 (G): CA 45.431 45.431 45.096 0.335 RESID 61 (G): H 7.995 7.995 7.900 0.095 RESID 62 (D): N 122.920 122.920 121.947 0.973 RESID 62 (D): HA 5.021 5.021 5.020 0.001 RESID 62 (D): C 176.247 176.247 175.835 0.412 RESID 62 (D): CA 52.527 52.527 52.458 0.069 RESID 62 (D): CB 39.815 39.815 40.546 -0.731 RESID 62 (D): H 8.090 8.090 8.270 -0.180 RESID 63 (D): N 121.058 121.058 120.293 0.765 RESID 63 (D): HA 4.266 4.266 4.404 -0.138 RESID 63 (D): C 178.418 178.418 177.835 0.583 RESID 63 (D): CA 57.341 57.341 57.408 -0.067 RESID 63 (D): CB 41.572 41.572 40.653 0.919 RESID 63 (D): H 8.023 8.023 8.576 -0.553 RESID 64 (E): N 119.564 119.564 119.529 0.035 RESID 64 (E): HA 4.051 4.051 3.957 0.094 RESID 64 (E): C 178.321 178.321 178.417 -0.096 RESID 64 (E): CA 59.382 59.382 59.281 0.101 RESID 64 (E): CB 29.044 29.044 29.660 -0.616 RESID 64 (E): H 8.760 8.760 8.729 0.031 RESID 65 (R): N 119.839 119.839 119.029 0.810 RESID 65 (R): HA 4.196 4.196 4.122 0.074 RESID 65 (R): C 178.305 178.305 178.417 -0.112 RESID 65 (R): CA 59.052 59.052 58.762 0.290 RESID 65 (R): CB 30.637 30.637 30.165 0.472 RESID 65 (R): H 7.643 7.643 7.369 0.274 RESID 66 (A): N 118.984 118.984 121.561 -2.577 RESID 66 (A): HA 3.866 3.866 4.056 -0.190 RESID 66 (A): C 178.638 178.638 179.280 -0.642 RESID 66 (A): CA 55.466 55.466 55.113 0.353 RESID 66 (A): CB 18.361 18.361 18.192 0.169 RESID 66 (A): H 7.782 7.782 8.188 -0.406 RESID 67 (K): N 117.711 117.711 117.492 0.219 RESID 67 (K): HA 4.019 4.019 4.024 -0.005 RESID 67 (K): C 178.363 178.363 178.356 0.007 RESID 67 (K): CA 59.573 59.573 59.687 -0.113 RESID 67 (K): CB 32.224 32.224 32.039 0.185 RESID 67 (K): H 8.010 8.010 8.188 -0.178 RESID 68 (D): N 119.581 119.581 120.617 -1.036 RESID 68 (D): HA 4.414 4.414 4.513 -0.099 RESID 68 (D): C 179.235 179.235 178.787 0.448 RESID 68 (D): CA 57.494 57.494 58.409 -0.915 RESID 68 (D): CB 41.387 41.387 40.663 0.724 RESID 68 (D): H 7.999 7.999 7.601 0.398 RESID 69 (I): N 119.307 119.307 120.618 -1.311 RESID 69 (I): HA 3.593 3.593 3.627 -0.034 RESID 69 (I): C 176.927 176.927 177.773 -0.846 RESID 69 (I): CA 65.226 65.226 65.618 -0.393 RESID 69 (I): CB 37.863 37.863 37.859 0.004 RESID 69 (I): H 8.283 8.283 7.928 0.355 RESID 70 (A): N 121.395 121.395 121.664 -0.269 RESID 70 (A): HA 3.732 3.732 3.755 -0.023 RESID 70 (A): C 178.770 178.770 179.209 -0.439 RESID 70 (A): CA 55.541 55.541 54.919 0.622 RESID 70 (A): CB 18.144 18.144 17.449 0.695 RESID 70 (A): H 8.200 8.200 7.961 0.239 RESID 71 (E): N 116.210 116.210 119.531 -3.321 RESID 71 (E): HA 4.146 4.146 4.176 -0.030 RESID 71 (E): C 179.215 179.215 178.472 0.743 RESID 71 (E): CA 59.433 59.433 59.150 0.283 RESID 71 (E): CB 29.584 29.584 29.895 -0.311 RESID 71 (E): H 8.402 8.402 8.085 0.317 RESID 72 (Y): N 121.372 121.372 121.345 0.027 RESID 72 (Y): HA 4.202 4.202 4.117 0.085 RESID 72 (Y): C 176.699 176.699 177.275 -0.576 RESID 72 (Y): CA 61.306 61.306 61.342 -0.035 RESID 72 (Y): CB 38.239 38.239 38.295 -0.056 RESID 72 (Y): H 8.031 8.031 8.039 -0.008 RESID 73 (A): N 119.994 119.994 119.277 0.717 RESID 73 (A): HA 3.611 3.611 3.707 -0.096 RESID 73 (A): C 178.786 178.786 179.492 -0.706 RESID 73 (A): CA 55.171 55.171 55.014 0.157 RESID 73 (A): CB 18.501 18.501 17.868 0.633 RESID 73 (A): H 8.588 8.588 8.186 0.402 RESID 74 (Q): N 116.775 116.775 118.739 -1.964 RESID 74 (Q): HA 4.307 4.307 4.119 0.188 RESID 74 (Q): C 180.672 180.672 179.122 1.550 RESID 74 (Q): CA 59.176 59.176 58.625 0.551 RESID 74 (Q): CB 29.197 29.197 28.689 0.509 RESID 74 (Q): H 8.382 8.382 7.920 0.462 RESID 75 (K): N 122.969 122.969 118.303 4.666 RESID 75 (K): HA 4.056 4.056 4.087 -0.031 RESID 75 (K): C 178.547 178.547 178.252 0.295 RESID 75 (K): CA 59.227 59.227 58.570 0.657 RESID 75 (K): CB 31.763 31.763 32.393 -0.630 RESID 75 (K): H 8.248 8.248 7.794 0.454 RESID 76 (E): N 117.058 117.058 115.421 1.637 RESID 76 (E): HA 4.095 4.095 4.259 -0.164 RESID 76 (E): C 176.070 176.070 176.738 -0.668 RESID 76 (E): CA 55.858 55.858 55.318 0.540 RESID 76 (E): CB 29.798 29.798 29.561 0.238 RESID 76 (E): H 7.522 7.522 7.636 -0.114 RESID 77 (G): N 106.537 106.537 108.046 -1.509 RESID 77 (G): C 174.570 174.570 173.241 1.329 RESID 77 (G): CA 45.479 45.479 45.952 -0.473 RESID 77 (G): H 7.797 7.797 7.615 0.182 RESID 78 (L): N 121.257 121.257 118.110 3.147 RESID 78 (L): HA 4.406 4.406 4.665 -0.259 RESID 78 (L): C 176.139 176.139 176.496 -0.357 RESID 78 (L): CA 54.304 54.304 52.952 1.352 RESID 78 (L): CB 42.112 42.112 43.533 -1.421 RESID 78 (L): H 8.008 8.008 7.670 0.338 RESID 79 (R): N 121.135 121.135 122.685 -1.550 RESID 79 (R): HA 4.404 4.404 4.244 0.160 RESID 79 (R): C 174.598 174.598 175.822 -1.224 RESID 79 (R): CA 55.884 55.884 55.863 0.021 RESID 79 (R): CB 31.367 31.367 29.833 1.534 RESID 79 (R): H 8.062 8.062 8.338 -0.276 RESID 80 (V): N 123.517 123.517 126.506 -2.989 RESID 80 (V): HA 4.765 4.765 4.512 0.253 RESID 80 (V): C 175.373 175.373 174.972 0.401 RESID 80 (V): CA 61.637 61.637 62.048 -0.411 RESID 80 (V): CB 34.003 34.003 32.608 1.395 RESID 80 (V): H 8.377 8.377 8.534 -0.157 RESID 81 (I): N 129.083 129.083 128.799 0.284 RESID 81 (I): HA 4.883 4.883 5.033 -0.150 RESID 81 (I): C 173.899 173.899 175.133 -1.234 RESID 81 (I): CA 59.726 59.726 59.135 0.591 RESID 81 (I): CB 41.082 41.082 41.331 -0.249 RESID 81 (I): H 8.812 8.812 8.731 0.081 RESID 82 (V): N 126.531 126.531 126.112 0.419 RESID 82 (V): HA 4.987 4.987 4.833 0.154 RESID 82 (V): C 174.164 174.164 174.793 -0.629 RESID 82 (V): CA 60.324 60.324 61.248 -0.924 RESID 82 (V): CB 34.417 34.417 34.033 0.384 RESID 82 (V): H 9.085 9.085 8.379 0.706 RESID 83 (I): N 127.143 127.143 128.894 -1.751 RESID 83 (I): HA 4.904 4.904 4.956 -0.052 RESID 83 (I): C 174.044 174.044 175.956 -1.912 RESID 83 (I): CA 60.016 60.016 60.063 -0.047 RESID 83 (I): CB 39.816 39.816 39.102 0.714 RESID 83 (I): H 9.391 9.391 8.532 0.859 RESID 84 (I): N 126.750 126.750 128.856 -2.106 RESID 84 (I): HA 4.446 4.446 4.679 -0.234 RESID 84 (I): C 174.788 174.788 175.919 -1.131 RESID 84 (I): CA 61.052 61.052 60.870 0.182 RESID 84 (I): CB 40.032 40.032 38.769 1.263 RESID 84 (I): H 8.714 8.714 8.738 -0.024 RESID 85 (V): N 127.160 127.160 128.909 -1.749 RESID 85 (V): HA 4.979 4.979 4.697 0.282 RESID 85 (V): C 176.539 176.539 174.604 1.935 RESID 85 (V): CA 60.062 60.062 61.404 -1.342 RESID 85 (V): CB 31.874 31.874 32.463 -0.589 RESID 85 (V): H 8.464 8.464 8.869 -0.405 RESID 86 (S): N 121.723 121.723 121.482 0.241 RESID 86 (S): HA 4.490 4.490 4.921 -0.431 RESID 86 (S): C 172.447 172.447 174.198 -1.751 RESID 86 (S): CA 58.131 58.131 56.927 1.204 RESID 86 (S): CB 64.121 64.121 65.678 -1.557 RESID 86 (S): H 8.725 8.725 8.891 -0.166 RESID 87 (Q): N 121.657 121.657 124.982 -3.325 RESID 87 (Q): HA 4.569 4.569 4.117 0.452 RESID 87 (Q): C 175.732 175.732 176.079 -0.347 RESID 87 (Q): CA 56.426 56.426 57.696 -1.270 RESID 87 (Q): CB 29.119 29.119 28.809 0.310 RESID 87 (Q): H 8.516 8.516 8.865 -0.349 RESID 88 (D): N 121.146 121.146 121.236 -0.090 RESID 88 (D): HA 4.700 4.700 4.541 0.159 RESID 88 (D): C 175.752 175.752 176.395 -0.643 RESID 88 (D): CA 53.079 53.079 53.899 -0.820 RESID 88 (D): CB 41.203 41.203 41.309 -0.106 RESID 88 (D): H 8.459 8.459 7.638 0.821 RESID 89 (E): N 125.736 125.736 126.562 -0.826 RESID 89 (E): HA 3.934 3.934 3.997 -0.063 RESID 89 (E): C 178.820 178.820 177.780 1.040 RESID 89 (E): CA 59.544 59.544 58.907 0.637 RESID 89 (E): CB 29.627 29.627 30.071 -0.444 RESID 89 (E): H 8.840 8.840 8.563 0.277 RESID 90 (E): N 119.813 119.813 120.391 -0.578 RESID 90 (E): HA 4.236 4.236 4.108 0.128 RESID 90 (E): C 178.385 178.385 178.551 -0.166 RESID 90 (E): CA 58.807 58.807 59.402 -0.595 RESID 90 (E): CB 29.177 29.177 29.164 0.013 RESID 90 (E): H 8.300 8.300 8.360 -0.060 RESID 91 (A): N 123.211 123.211 121.941 1.270 RESID 91 (A): HA 4.131 4.131 4.158 -0.027 RESID 91 (A): C 181.895 181.895 179.930 1.965 RESID 91 (A): CA 54.700 54.700 54.869 -0.169 RESID 91 (A): CB 17.881 17.881 18.302 -0.421 RESID 91 (A): H 7.670 7.670 8.172 -0.502 RESID 92 (L): N 118.903 118.903 119.398 -0.495 RESID 92 (L): HA 4.005 4.005 3.956 0.049 RESID 92 (L): C 177.951 177.951 179.089 -1.138 RESID 92 (L): CA 57.950 57.950 57.920 0.030 RESID 92 (L): CB 42.182 42.182 41.684 0.499 RESID 92 (L): H 8.190 8.190 7.540 0.650 RESID 93 (R): N 118.916 118.916 118.671 0.245 RESID 93 (R): HA 4.098 4.098 4.155 -0.057 RESID 93 (R): C 178.775 178.775 178.658 0.117 RESID 93 (R): CA 59.342 59.342 58.566 0.776 RESID 93 (R): CB 30.145 30.145 29.762 0.383 RESID 93 (R): H 7.868 7.868 8.195 -0.327 RESID 94 (K): N 118.989 118.989 119.082 -0.093 RESID 94 (K): HA 4.057 4.057 4.153 -0.096 RESID 94 (K): C 179.270 179.270 179.287 -0.017 RESID 94 (K): CA 59.235 59.235 59.335 -0.100 RESID 94 (K): CB 32.434 32.434 32.264 0.170 RESID 94 (K): H 8.236 8.236 7.990 0.246 RESID 95 (G): N 107.084 107.084 107.515 -0.431 RESID 95 (G): C 175.285 175.285 175.618 -0.333 RESID 95 (G): CA 47.045 47.045 46.820 0.225 RESID 95 (G): H 8.296 8.296 7.895 0.401 RESID 96 (Y): N 121.591 121.591 123.488 -1.897 RESID 96 (Y): HA 4.046 4.046 4.093 -0.047 RESID 96 (Y): C 176.428 176.428 177.489 -1.061 RESID 96 (Y): CA 61.444 61.444 60.851 0.593 RESID 96 (Y): CB 38.590 38.590 38.453 0.137 RESID 96 (Y): H 8.372 8.372 8.128 0.244 RESID 97 (E): N 117.883 117.883 116.350 1.533 RESID 97 (E): HA 3.831 3.831 3.776 0.055 RESID 97 (E): C 178.775 178.775 179.005 -0.230 RESID 97 (E): CA 59.249 59.249 58.946 0.303 RESID 97 (E): CB 29.542 29.542 28.957 0.584 RESID 97 (E): H 8.205 8.205 7.937 0.268 RESID 98 (D): N 117.644 117.644 121.031 -3.387 RESID 98 (D): HA 4.345 4.345 4.396 -0.051 RESID 98 (D): C 177.978 177.978 178.488 -0.510 RESID 98 (D): CA 57.113 57.113 57.361 -0.248 RESID 98 (D): CB 41.991 41.991 41.019 0.972 RESID 98 (D): H 8.139 8.139 7.700 0.439 RESID 99 (K): N 116.691 116.691 118.832 -2.141 RESID 99 (K): HA 4.024 4.024 4.225 -0.201 RESID 99 (K): C 178.061 178.061 178.789 -0.728 RESID 99 (K): CA 58.006 58.006 58.703 -0.697 RESID 99 (K): CB 32.376 32.376 32.531 -0.155 RESID 99 (K): H 7.886 7.886 7.805 0.081 RESID 100 (K): N 120.645 120.645 120.655 -0.010 RESID 100 (K): HA 4.074 4.074 4.299 -0.225 RESID 100 (K): C 180.486 180.486 178.996 1.490 RESID 100 (K): CA 58.183 58.183 58.997 -0.814 RESID 100 (K): CB 31.366 31.366 32.213 -0.847 RESID 100 (K): H 8.395 8.395 7.653 0.742 RESID 101 (K): N 119.297 119.297 117.196 2.101 RESID 101 (K): HA 4.082 4.082 4.115 -0.033 RESID 101 (K): C 177.669 177.669 177.624 0.045 RESID 101 (K): CA 58.466 58.466 58.369 0.097 RESID 101 (K): CB 32.245 32.245 32.019 0.226 RESID 101 (K): H 7.713 7.713 7.709 0.004 RESID 102 (K): N 116.847 116.847 118.252 -1.405 RESID 102 (K): HA 4.093 4.093 4.192 -0.099 RESID 102 (K): C 176.357 176.357 175.568 0.789 RESID 102 (K): CA 55.789 55.789 55.112 0.677 RESID 102 (K): CB 32.003 32.003 32.046 -0.043 RESID 102 (K): H 7.124 7.124 7.176 -0.052 RESID 103 (G): N 105.781 105.781 106.317 -0.536 RESID 103 (G): C 174.378 174.378 174.444 -0.066 RESID 103 (G): CA 45.054 45.054 45.102 -0.048 RESID 103 (G): H 7.771 7.771 7.479 0.292 RESID 104 (Y): N 119.257 119.257 118.317 0.940 RESID 104 (Y): HA 4.938 4.938 4.696 0.242 RESID 104 (Y): C 175.223 175.223 174.666 0.557 RESID 104 (Y): CA 54.451 54.451 55.024 -0.573 RESID 104 (Y): CB 37.745 37.745 39.073 -1.328 RESID 104 (Y): H 6.914 6.914 7.316 -0.402 RESID 105 (D): N 122.574 122.574 124.646 -2.072 RESID 105 (D): HA 4.781 4.781 4.631 0.150 RESID 105 (D): C 174.818 174.818 175.043 -0.225 RESID 105 (D): CA 54.215 54.215 53.926 0.289 RESID 105 (D): CB 41.801 41.801 41.290 0.511 RESID 105 (D): H 8.223 8.223 8.656 -0.433 RESID 106 (V): N 121.990 121.990 125.410 -3.420 RESID 106 (V): HA 5.257 5.257 4.588 0.669 RESID 106 (V): C 173.835 173.835 174.891 -1.056 RESID 106 (V): CA 60.042 60.042 60.776 -0.734 RESID 106 (V): CB 34.379 34.379 32.717 1.662 RESID 106 (V): H 7.876 7.876 7.893 -0.017 RESID 107 (Y): N 125.444 125.444 124.839 0.605 RESID 107 (Y): HA 5.007 5.007 4.893 0.114 RESID 107 (Y): C 174.765 174.765 174.529 0.236 RESID 107 (Y): CA 56.065 56.065 56.370 -0.305 RESID 107 (Y): CB 41.889 41.889 42.221 -0.332 RESID 107 (Y): H 9.400 9.400 8.999 0.401 RESID 108 (T): N 111.100 111.100 111.598 -0.498 RESID 108 (T): HA 5.212 5.212 5.474 -0.262 RESID 108 (T): C 174.350 174.350 173.708 0.642 RESID 108 (T): CA 59.514 59.514 59.860 -0.346 RESID 108 (T): CB 70.911 70.911 71.845 -0.934 RESID 108 (T): H 8.801 8.801 8.354 0.447 RESID 109 (S): N 114.650 114.650 115.947 -1.297 RESID 109 (S): HA 4.901 4.901 4.971 -0.070 RESID 109 (S): C 172.399 172.399 174.013 -1.614 RESID 109 (S): CA 57.974 57.974 57.727 0.247 RESID 109 (S): CB 67.764 67.764 66.433 1.331 RESID 109 (S): H 8.565 8.565 8.556 0.009 RESID 110 (R): N 119.807 119.807 121.455 -1.648 RESID 110 (R): HA 5.009 5.009 4.964 0.045 RESID 110 (R): C 175.995 175.995 176.570 -0.575 RESID 110 (R): CA 56.009 56.009 56.663 -0.654 RESID 110 (R): CB 31.817 31.817 31.416 0.401 RESID 110 (R): H 8.948 8.948 8.858 0.090 RESID 111 (N): N 110.690 110.690 114.753 -4.063 RESID 111 (N): HA 4.633 4.633 4.911 -0.278 RESID 111 (N): C 174.460 174.460 174.968 -0.508 RESID 111 (N): CA 51.370 51.370 52.189 -0.819 RESID 111 (N): CB 40.117 40.117 40.306 -0.189 RESID 111 (N): H 7.426 7.426 7.531 -0.105 RESID 112 (E): N 119.451 119.451 119.256 0.195 RESID 112 (E): HA 3.808 3.808 3.976 -0.168 RESID 112 (E): C 176.445 176.445 177.619 -1.174 RESID 112 (E): CA 60.193 60.193 59.845 0.348 RESID 112 (E): CB 30.606 30.606 29.680 0.926 RESID 112 (E): H 9.529 9.529 8.742 0.787 RESID 113 (D): N 120.739 120.739 119.123 1.616 RESID 113 (D): HA 4.369 4.369 4.390 -0.021 RESID 113 (D): C 179.043 179.043 178.499 0.544 RESID 113 (D): CA 58.105 58.105 57.551 0.554 RESID 113 (D): CB 40.947 40.947 40.638 0.309 RESID 113 (D): H 8.256 8.256 8.144 0.112 RESID 114 (E): N 119.817 119.817 120.497 -0.680 RESID 114 (E): HA 4.050 4.050 4.056 -0.006 RESID 114 (E): C 178.770 178.770 178.418 0.352 RESID 114 (E): CA 59.240 59.240 59.157 0.083 RESID 114 (E): CB 30.656 30.656 29.645 1.011 RESID 114 (E): H 8.577 8.577 8.058 0.519 RESID 115 (A): N 121.470 121.470 121.656 -0.186 RESID 115 (A): HA 4.055 4.055 4.047 0.008 RESID 115 (A): C 178.962 178.962 179.326 -0.364 RESID 115 (A): CA 55.213 55.213 55.188 0.025 RESID 115 (A): CB 19.857 19.857 18.342 1.515 RESID 115 (A): H 8.358 8.358 7.718 0.640 RESID 116 (K): N 117.285 117.285 118.762 -1.477 RESID 116 (K): HA 3.658 3.658 4.016 -0.357 RESID 116 (K): C 178.583 178.583 178.790 -0.207 RESID 116 (K): CA 60.917 60.917 59.553 1.363 RESID 116 (K): CB 32.811 32.811 32.334 0.477 RESID 116 (K): H 8.350 8.350 8.067 0.283 RESID 117 (K): N 118.433 118.433 119.032 -0.599 RESID 117 (K): HA 3.986 3.986 3.945 0.041 RESID 117 (K): C 179.380 179.380 178.830 0.550 RESID 117 (K): CA 59.605 59.605 59.738 -0.133 RESID 117 (K): CB 32.382 32.382 32.299 0.083 RESID 117 (K): H 7.345 7.345 7.767 -0.422 RESID 118 (K): N 118.166 118.166 118.957 -0.791 RESID 118 (K): HA 3.939 3.939 3.969 -0.030 RESID 118 (K): C 178.088 178.088 179.131 -1.043 RESID 118 (K): CA 57.556 57.556 58.280 -0.724 RESID 118 (K): CB 31.140 31.140 31.718 -0.578 RESID 118 (K): H 8.130 8.130 7.542 0.588 RESID 119 (L): N 120.654 120.654 120.824 -0.170 RESID 119 (L): HA 3.784 3.784 3.998 -0.214 RESID 119 (L): C 177.567 177.567 178.203 -0.636 RESID 119 (L): CA 57.914 57.914 57.809 0.104 RESID 119 (L): CB 42.174 42.174 41.809 0.365 RESID 119 (L): H 8.592 8.592 7.902 0.690 RESID 120 (K): N 118.314 118.314 118.494 -0.180 RESID 120 (K): HA 3.545 3.545 3.601 -0.056 RESID 120 (K): C 178.624 178.624 178.955 -0.331 RESID 120 (K): CA 60.290 60.290 59.671 0.619 RESID 120 (K): CB 31.764 31.764 32.131 -0.367 RESID 120 (K): H 7.753 7.753 7.879 -0.126 RESID 121 (E): N 118.446 118.446 119.680 -1.234 RESID 121 (E): HA 4.006 4.006 4.126 -0.120 RESID 121 (E): C 178.744 178.744 179.001 -0.257 RESID 121 (E): CA 59.539 59.539 59.269 0.270 RESID 121 (E): CB 29.363 29.363 29.369 -0.006 RESID 121 (E): H 7.777 7.777 8.189 -0.412 RESID 122 (A): N 121.333 121.333 121.456 -0.123 RESID 122 (A): HA 3.956 3.956 4.123 -0.167 RESID 122 (A): C 179.973 179.973 179.246 0.727 RESID 122 (A): CA 54.960 54.960 54.745 0.215 RESID 122 (A): CB 18.428 18.428 18.662 -0.234 RESID 122 (A): H 8.229 8.229 7.443 0.786 RESID 123 (L): N 118.790 118.790 118.120 0.670 RESID 123 (L): HA 3.780 3.780 4.014 -0.234 RESID 123 (L): C 179.703 179.703 179.951 -0.248 RESID 123 (L): CA 57.889 57.889 57.045 0.844 RESID 123 (L): CB 40.852 40.852 41.488 -0.636 RESID 123 (L): H 8.177 8.177 7.704 0.473 RESID 124 (E): N 120.881 120.881 119.042 1.839 RESID 124 (E): HA 4.144 4.144 4.450 -0.306 RESID 124 (E): C 179.732 179.732 177.727 2.005 RESID 124 (E): CA 59.439 59.439 58.736 0.703 RESID 124 (E): CB 29.520 29.520 29.701 -0.181 RESID 124 (E): H 8.393 8.393 7.851 0.542 RESID 125 (K): N 119.526 119.526 116.211 3.315 RESID 125 (K): HA 4.259 4.259 4.311 -0.052 RESID 125 (K): C 177.862 177.862 176.266 1.596 RESID 125 (K): CA 57.945 57.945 57.001 0.945 RESID 125 (K): CB 32.357 32.357 32.138 0.219 RESID 125 (K): H 8.290 8.290 7.827 0.463 RESID 126 (S): N 114.103 114.103 113.973 0.130 RESID 126 (S): HA 4.385 4.385 4.591 -0.206 RESID 126 (S): C 174.460 174.460 175.599 -1.139 RESID 126 (S): CA 59.611 59.611 56.972 2.639 RESID 126 (S): CB 63.479 63.479 64.944 -1.465 RESID 126 (S): H 7.702 7.702 7.195 0.507 RESID 127 (G): N 108.584 108.584 108.901 -0.317 RESID 127 (G): C 174.103 174.103 173.575 0.528 RESID 127 (G): CA 45.437 45.437 45.056 0.382 RESID 127 (G): H 7.933 7.933 8.729 -0.796 RESID 128 (S): N 115.990 115.990 117.269 -1.279 RESID 128 (S): HA 4.590 4.590 4.893 -0.303 RESID 128 (S): C 174.412 174.412 173.264 1.148 RESID 128 (S): CA 57.986 57.986 58.043 -0.057 RESID 128 (S): CB 63.336 63.336 64.794 -1.458 RESID 128 (S): H 8.091 8.091 7.938 0.153 RESID 129 (L): N 125.492 125.492 123.730 1.762 RESID 129 (L): HA 4.441 4.441 4.522 -0.081 RESID 129 (L): C 177.084 177.084 175.400 1.684 RESID 129 (L): CA 54.876 54.876 54.391 0.485 RESID 129 (L): CB 42.309 42.309 43.493 -1.184 RESID 129 (L): H 8.262 8.262 8.224 0.038 RESID 130 (E): N 121.006 121.006 124.052 -3.046 RESID 130 (E): HA 3.975 3.975 4.286 -0.311 RESID 130 (E): C 176.435 176.435 175.305 1.130 RESID 130 (E): CA 56.812 56.812 54.539 2.273 RESID 130 (E): CB 30.279 30.279 30.860 -0.581 RESID 130 (E): H 8.398 8.398 8.030 0.368 RESID 131 (H): HA 4.591 4.591 4.380 0.211 RESID 131 (H): C 174.179 174.179 174.456 -0.277 RESID 131 (H): CA 56.149 56.149 55.200 0.948 RESID 131 (H): CB 30.831 30.831 28.698 2.133 RESID 132 (H): N 125.794 125.794 126.503 -0.709 RESID 132 (H): HA 4.416 4.416 4.469 -0.053 RESID 132 (H): C 179.523 179.523 175.367 4.156 RESID 132 (H): CA 57.516 57.516 55.326 2.190 RESID 132 (H): CB 31.008 31.008 28.911 2.097 RESID 132 (H): H 7.935 7.935 7.710 0.225 N HA C CA CB H RESID 3 (V): 4.475 0.342 -0.714 -0.750 0.641 -0.792 RESID 4 (V): -1.832 -0.341 -2.007 0.331 1.135 0.238 RESID 5 (I): -1.889 0.440 -0.703 -0.782 0.745 -0.070 RESID 6 (L): -0.710 0.049 -1.534 -0.244 2.183 0.583 RESID 7 (V): -3.381 0.248 -1.183 -1.028 0.336 0.251 RESID 8 (L): -1.131 0.241 -1.039 -0.164 0.766 0.645 RESID 9 (T): -2.384 -0.084 -1.689 0.297 -0.068 -0.641 RESID 10 (G): -2.730 ----- -0.222 0.057 ----- -1.077 RESID 11 (D): 1.182 0.216 0.927 -0.051 -0.267 0.296 RESID 12 (E): ----- 0.052 0.575 -0.452 -0.533 ----- RESID 13 (R): 2.488 0.088 1.171 0.500 -0.545 0.980 RESID 14 (I): 0.931 -0.036 0.164 0.289 -0.286 -0.142 RESID 15 (A): -0.208 -0.073 -0.088 0.604 0.066 -0.089 RESID 16 (E): -0.380 0.257 -0.227 -0.250 0.066 0.304 RESID 17 (E): 0.890 -0.057 1.185 0.736 -0.297 -0.070 RESID 18 (L): 0.273 -0.129 -0.298 0.680 -0.962 0.412 RESID 19 (R): 1.993 -0.337 0.318 1.044 -0.521 0.710 RESID 20 (K): 0.801 -0.388 0.198 0.743 0.592 0.288 RESID 21 (E): 0.931 -0.113 -0.067 0.412 0.218 -0.134 RESID 22 (V): -0.353 -0.225 -1.738 0.512 0.561 0.206 RESID 23 (Q): -0.190 -0.409 -0.087 0.727 -0.091 0.074 RESID 24 (K): -0.146 -0.233 -1.065 0.921 0.556 -0.292 RESID 25 (H): 1.185 -0.336 0.648 0.553 0.568 -0.044 RESID 26 (D): -2.752 -0.266 -0.553 -0.741 -1.068 0.004 RESID 27 (P): ----- -0.069 0.300 0.256 0.180 ----- RESID 28 (N): -1.162 -0.064 0.116 0.189 -0.457 0.514 RESID 29 (V): 0.902 0.055 -0.732 -0.404 0.405 -0.130 RESID 30 (K): 2.199 -0.125 -0.666 0.317 -0.965 0.963 RESID 31 (T): -1.355 0.267 0.996 -1.778 0.254 -0.164 RESID 32 (V): -2.774 0.230 -0.658 0.259 -0.107 0.506 RESID 33 (P): ----- 0.105 -0.536 0.512 0.231 ----- RESID 34 (T): 2.332 0.089 0.465 -1.463 -0.605 0.451 RESID 35 (K): ----- 0.091 -0.792 -0.373 0.313 ----- RESID 36 (D): 0.139 0.230 0.001 -0.708 0.473 -0.010 RESID 37 (K): ----- 0.080 -0.150 -0.250 0.416 ----- RESID 38 (E): 0.757 0.205 -0.810 -0.591 0.000 0.350 RESID 39 (K): 0.342 0.168 -1.587 -1.921 0.543 0.048 RESID 40 (V): -2.530 -0.226 -0.663 0.742 0.923 -0.666 RESID 41 (K): -0.863 0.027 -0.431 1.840 -0.213 -0.016 RESID 42 (E): 1.172 0.048 0.387 -0.284 0.117 0.142 RESID 43 (E): -0.720 0.122 0.702 -0.243 -0.703 0.023 RESID 44 (I): 1.968 -0.060 -0.969 0.538 -0.460 0.216 RESID 45 (E): -0.830 0.138 0.084 -0.314 -0.358 -0.118 RESID 46 (K): -0.673 -0.083 -0.100 0.822 0.351 -0.075 RESID 47 (A): -0.126 0.095 0.498 0.245 -0.697 0.127 RESID 48 (R): 1.275 -0.019 1.102 0.400 -0.728 0.617 RESID 49 (K): 0.600 -0.073 -0.189 0.445 0.314 0.561 RESID 50 (Q): 0.031 -0.092 -0.040 1.259 0.592 0.207 RESID 51 (G): 0.401 ----- 0.699 0.730 ----- 0.312 RESID 52 (R): 0.223 -0.048 -0.914 0.621 0.733 -0.012 RESID 53 (P): ----- 0.253 -1.618 -0.189 -0.907 ----- RESID 54 (I): -2.102 0.205 -1.362 -1.729 0.073 -0.435 RESID 55 (V): -3.104 0.340 -0.908 -0.542 0.962 -0.418 RESID 56 (V): -0.209 0.175 -1.250 -0.680 1.887 0.898 RESID 57 (F): -3.161 0.122 -0.348 0.550 1.067 -0.064 RESID 58 (V): 0.733 -0.055 -0.285 0.322 0.918 0.691 RESID 59 (R): 2.417 -0.178 0.854 1.376 -1.751 0.579 RESID 60 (G): -0.466 ----- 0.503 1.092 ----- -0.178 RESID 61 (G): -5.375 ----- -0.095 0.335 ----- 0.095 RESID 62 (D): 0.973 0.001 0.412 0.069 -0.731 -0.180 RESID 63 (D): 0.765 -0.138 0.583 -0.067 0.919 -0.553 RESID 64 (E): 0.035 0.094 -0.096 0.101 -0.616 0.031 RESID 65 (R): 0.810 0.074 -0.112 0.290 0.472 0.274 RESID 66 (A): -2.577 -0.190 -0.642 0.353 0.169 -0.406 RESID 67 (K): 0.219 -0.005 0.007 -0.113 0.185 -0.178 RESID 68 (D): -1.036 -0.099 0.448 -0.915 0.724 0.398 RESID 69 (I): -1.311 -0.034 -0.846 -0.393 0.004 0.355 RESID 70 (A): -0.269 -0.023 -0.439 0.622 0.695 0.239 RESID 71 (E): -3.321 -0.030 0.743 0.283 -0.311 0.317 RESID 72 (Y): 0.027 0.085 -0.576 -0.035 -0.056 -0.008 RESID 73 (A): 0.717 -0.096 -0.706 0.157 0.633 0.402 RESID 74 (Q): -1.964 0.188 1.550 0.551 0.509 0.462 RESID 75 (K): 4.666 -0.031 0.295 0.657 -0.630 0.454 RESID 76 (E): 1.637 -0.164 -0.668 0.540 0.238 -0.114 RESID 77 (G): -1.509 ----- 1.329 -0.473 ----- 0.182 RESID 78 (L): 3.147 -0.259 -0.357 1.352 -1.421 0.338 RESID 79 (R): -1.550 0.160 -1.224 0.021 1.534 -0.276 RESID 80 (V): -2.989 0.253 0.401 -0.411 1.395 -0.157 RESID 81 (I): 0.284 -0.150 -1.234 0.591 -0.249 0.081 RESID 82 (V): 0.419 0.154 -0.629 -0.924 0.384 0.706 RESID 83 (I): -1.751 -0.052 -1.912 -0.047 0.714 0.859 RESID 84 (I): -2.106 -0.234 -1.131 0.182 1.263 -0.024 RESID 85 (V): -1.749 0.282 1.935 -1.342 -0.589 -0.405 RESID 86 (S): 0.241 -0.431 -1.751 1.204 -1.557 -0.166 RESID 87 (Q): -3.325 0.452 -0.347 -1.270 0.310 -0.349 RESID 88 (D): -0.090 0.159 -0.643 -0.820 -0.106 0.821 RESID 89 (E): -0.826 -0.063 1.040 0.637 -0.444 0.277 RESID 90 (E): -0.578 0.128 -0.166 -0.595 0.013 -0.060 RESID 91 (A): 1.270 -0.027 1.965 -0.169 -0.421 -0.502 RESID 92 (L): -0.495 0.049 -1.138 0.030 0.499 0.650 RESID 93 (R): 0.245 -0.057 0.117 0.776 0.383 -0.327 RESID 94 (K): -0.093 -0.096 -0.017 -0.100 0.170 0.246 RESID 95 (G): -0.431 ----- -0.333 0.225 ----- 0.401 RESID 96 (Y): -1.897 -0.047 -1.061 0.593 0.137 0.244 RESID 97 (E): 1.533 0.055 -0.230 0.303 0.584 0.268 RESID 98 (D): -3.387 -0.051 -0.510 -0.248 0.972 0.439 RESID 99 (K): -2.141 -0.201 -0.728 -0.697 -0.155 0.081 RESID 100 (K): -0.010 -0.225 1.490 -0.814 -0.847 0.742 RESID 101 (K): 2.101 -0.033 0.045 0.097 0.226 0.004 RESID 102 (K): -1.405 -0.099 0.789 0.677 -0.043 -0.052 RESID 103 (G): -0.536 ----- -0.066 -0.048 ----- 0.292 RESID 104 (Y): 0.940 0.242 0.557 -0.573 -1.328 -0.402 RESID 105 (D): -2.072 0.150 -0.225 0.289 0.511 -0.433 RESID 106 (V): -3.420 0.669 -1.056 -0.734 1.662 -0.017 RESID 107 (Y): 0.605 0.114 0.236 -0.305 -0.332 0.401 RESID 108 (T): -0.498 -0.262 0.642 -0.346 -0.934 0.447 RESID 109 (S): -1.297 -0.070 -1.614 0.247 1.331 0.009 RESID 110 (R): -1.648 0.045 -0.575 -0.654 0.401 0.090 RESID 111 (N): -4.063 -0.278 -0.508 -0.819 -0.189 -0.105 RESID 112 (E): 0.195 -0.168 -1.174 0.348 0.926 0.787 RESID 113 (D): 1.616 -0.021 0.544 0.554 0.309 0.112 RESID 114 (E): -0.680 -0.006 0.352 0.083 1.011 0.519 RESID 115 (A): -0.186 0.008 -0.364 0.025 1.515 0.640 RESID 116 (K): -1.477 -0.357 -0.207 1.363 0.477 0.283 RESID 117 (K): -0.599 0.041 0.550 -0.133 0.083 -0.422 RESID 118 (K): -0.791 -0.030 -1.043 -0.724 -0.578 0.588 RESID 119 (L): -0.170 -0.214 -0.636 0.104 0.365 0.690 RESID 120 (K): -0.180 -0.056 -0.331 0.619 -0.367 -0.126 RESID 121 (E): -1.234 -0.120 -0.257 0.270 -0.006 -0.412 RESID 122 (A): -0.123 -0.167 0.727 0.215 -0.234 0.786 RESID 123 (L): 0.670 -0.234 -0.248 0.844 -0.636 0.473 RESID 124 (E): 1.839 -0.306 2.005 0.703 -0.181 0.542 RESID 125 (K): 3.315 -0.052 1.596 0.945 0.219 0.463 RESID 126 (S): 0.130 -0.206 -1.139 2.639 -1.465 0.507 RESID 127 (G): -0.317 ----- 0.528 0.382 ----- -0.796 RESID 128 (S): -1.279 -0.303 1.148 -0.057 -1.458 0.153 RESID 129 (L): 1.762 -0.081 1.684 0.485 -1.184 0.038 RESID 130 (E): -3.046 -0.311 1.130 2.273 -0.581 0.368 RESID 131 (H): ----- 0.211 -0.277 0.948 2.133 ----- RESID 132 (H): -0.709 -0.053 4.156 2.190 2.097 0.225 DATA CS_STAT_INFO N RMS: 1.752 ppm Count: 124 Average Difference: 0.353 +/- 1.723 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 140 Average Difference: -0.013 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 131 Average Difference: 0.102 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 0.763 ppm Count: 131 Average Difference: -0.132 +/- 0.754 ppm DATA CS_STAT_INFO CB RMS: 0.790 ppm Count: 122 Average Difference: -0.124 +/- 0.783 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 124 Average Difference: -0.146 +/- 0.401 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 110.986 -1.644 RESID 2 (G): C 172.736 172.736 171.643 1.093 RESID 2 (G): CA 45.656 45.656 44.765 0.891 RESID 2 (G): H 8.632 8.632 8.310 0.322 RESID 3 (V): N 123.457 123.457 119.992 3.465 RESID 3 (V): HA 4.981 4.981 4.960 0.021 RESID 3 (V): C 173.780 173.780 174.924 -1.144 RESID 3 (V): CA 60.350 60.350 61.269 -0.919 RESID 3 (V): CB 36.113 36.113 36.095 0.018 RESID 3 (V): H 7.516 7.516 8.179 -0.663 RESID 4 (V): N 125.375 125.375 126.367 -0.992 RESID 4 (V): HA 4.531 4.531 4.748 -0.217 RESID 4 (V): C 173.185 173.185 175.247 -2.062 RESID 4 (V): CA 60.501 60.501 61.154 -0.653 RESID 4 (V): CB 33.795 33.795 33.241 0.554 RESID 4 (V): H 8.810 8.810 8.743 0.067 RESID 5 (I): N 127.180 127.180 128.783 -1.603 RESID 5 (I): HA 4.869 4.869 4.739 0.130 RESID 5 (I): C 174.303 174.303 175.242 -0.939 RESID 5 (I): CA 59.410 59.410 60.281 -0.871 RESID 5 (I): CB 38.643 38.643 38.342 0.301 RESID 5 (I): H 8.800 8.800 8.605 0.195 RESID 6 (L): N 129.025 129.025 129.811 -0.786 RESID 6 (L): HA 5.013 5.013 4.931 0.082 RESID 6 (L): C 174.847 174.847 176.442 -1.595 RESID 6 (L): CA 53.468 53.468 53.587 -0.119 RESID 6 (L): CB 44.293 44.293 41.989 2.304 RESID 6 (L): H 9.424 9.424 8.871 0.553 RESID 7 (V): N 123.364 123.364 126.385 -3.021 RESID 7 (V): HA 4.657 4.657 4.470 0.187 RESID 7 (V): C 174.210 174.210 175.396 -1.186 RESID 7 (V): CA 60.827 60.827 60.825 0.002 RESID 7 (V): CB 32.253 32.253 31.178 1.075 RESID 7 (V): H 8.653 8.653 8.403 0.250 RESID 8 (L): N 130.560 130.560 130.752 -0.192 RESID 8 (L): HA 5.296 5.296 4.789 0.507 RESID 8 (L): C 175.744 175.744 176.720 -0.976 RESID 8 (L): CA 53.886 53.886 54.292 -0.406 RESID 8 (L): CB 42.496 42.496 41.468 1.028 RESID 8 (L): H 9.069 9.069 8.566 0.503 RESID 9 (T): N 112.810 112.810 114.086 -1.276 RESID 9 (T): HA 4.959 4.959 5.230 -0.271 RESID 9 (T): C 174.213 174.213 176.066 -1.853 RESID 9 (T): CA 59.948 59.948 59.488 0.460 RESID 9 (T): CB 70.756 70.756 71.062 -0.306 RESID 9 (T): H 8.028 8.028 8.677 -0.649 RESID 10 (G): N 107.740 107.740 111.107 -3.367 RESID 10 (G): C 173.064 173.064 173.429 -0.365 RESID 10 (G): CA 45.430 45.430 45.425 0.005 RESID 10 (G): H 7.827 7.827 9.163 -1.336 RESID 11 (D): N 119.119 119.119 119.504 -0.385 RESID 11 (D): HA 4.853 4.853 4.674 0.179 RESID 11 (D): C 176.118 176.118 175.041 1.077 RESID 11 (D): CA 52.972 52.972 53.187 -0.215 RESID 11 (D): CB 43.241 43.241 42.797 0.444 RESID 11 (D): H 7.642 7.642 7.494 0.148 RESID 12 (E): HA 4.100 4.100 4.091 0.009 RESID 12 (E): C 178.508 178.508 177.987 0.521 RESID 12 (E): CA 58.464 58.464 59.255 -0.791 RESID 12 (E): CB 29.333 29.333 30.163 -0.830 RESID 13 (R): N 121.589 121.589 117.726 3.863 RESID 13 (R): HA 4.137 4.137 4.403 -0.266 RESID 13 (R): C 179.625 179.625 178.494 1.131 RESID 13 (R): CA 59.418 59.418 58.112 1.306 RESID 13 (R): CB 29.355 29.355 28.906 0.449 RESID 13 (R): H 8.593 8.593 7.722 0.871 RESID 14 (I): N 119.911 119.911 120.889 -0.978 RESID 14 (I): HA 3.650 3.650 3.749 -0.099 RESID 14 (I): C 177.727 177.727 177.897 -0.170 RESID 14 (I): CA 65.158 65.158 64.759 0.399 RESID 14 (I): CB 37.339 37.339 37.733 -0.394 RESID 14 (I): H 7.823 7.823 7.550 0.273 RESID 15 (A): N 121.015 121.015 121.478 -0.463 RESID 15 (A): HA 3.719 3.719 3.959 -0.240 RESID 15 (A): C 178.994 178.994 179.597 -0.603 RESID 15 (A): CA 55.890 55.890 54.980 0.910 RESID 15 (A): CB 17.851 17.851 17.909 -0.058 RESID 15 (A): H 7.610 7.610 7.662 -0.052 RESID 16 (E): N 117.655 117.655 117.765 -0.110 RESID 16 (E): HA 4.134 4.134 3.784 0.350 RESID 16 (E): C 178.517 178.517 179.133 -0.616 RESID 16 (E): CA 58.279 58.279 59.141 -0.862 RESID 16 (E): CB 29.222 29.222 29.424 -0.202 RESID 16 (E): H 7.808 7.808 7.605 0.203 RESID 17 (E): N 119.648 119.648 119.639 0.009 RESID 17 (E): HA 4.054 4.054 4.126 -0.072 RESID 17 (E): C 180.213 180.213 179.277 0.936 RESID 17 (E): CA 59.234 59.234 58.460 0.774 RESID 17 (E): CB 29.152 29.152 29.349 -0.196 RESID 17 (E): H 8.002 8.002 7.798 0.204 RESID 18 (L): N 119.118 119.118 119.901 -0.783 RESID 18 (L): HA 4.100 4.100 4.106 -0.006 RESID 18 (L): C 178.233 178.233 178.684 -0.451 RESID 18 (L): CA 57.806 57.806 57.661 0.145 RESID 18 (L): CB 40.871 40.871 41.727 -0.856 RESID 18 (L): H 8.554 8.554 8.434 0.120 RESID 19 (R): N 122.158 122.158 119.681 2.477 RESID 19 (R): HA 3.815 3.815 4.075 -0.260 RESID 19 (R): C 178.686 178.686 178.122 0.564 RESID 19 (R): CA 60.916 60.916 59.652 1.264 RESID 19 (R): CB 29.339 29.339 29.640 -0.301 RESID 19 (R): H 8.274 8.274 7.714 0.560 RESID 20 (K): N 118.130 118.130 118.469 -0.339 RESID 20 (K): HA 3.935 3.935 3.953 -0.018 RESID 20 (K): C 179.078 179.078 178.659 0.419 RESID 20 (K): CA 59.753 59.753 59.796 -0.043 RESID 20 (K): CB 32.440 32.440 32.183 0.257 RESID 20 (K): H 7.977 7.977 7.780 0.197 RESID 21 (E): N 120.451 120.451 118.531 1.920 RESID 21 (E): HA 4.055 4.055 4.201 -0.146 RESID 21 (E): C 178.995 178.995 179.163 -0.168 RESID 21 (E): CA 59.103 59.103 58.710 0.393 RESID 21 (E): CB 29.163 29.163 29.189 -0.026 RESID 21 (E): H 7.813 7.813 7.586 0.227 RESID 22 (V): N 119.654 119.654 120.446 -0.792 RESID 22 (V): HA 3.440 3.440 3.646 -0.206 RESID 22 (V): C 176.428 176.428 178.154 -1.726 RESID 22 (V): CA 67.121 67.121 67.413 -0.292 RESID 22 (V): CB 31.452 31.452 31.774 -0.323 RESID 22 (V): H 8.146 8.146 8.299 -0.153 RESID 23 (Q): N 116.884 116.884 118.075 -1.191 RESID 23 (Q): HA 3.952 3.952 4.272 -0.320 RESID 23 (Q): C 177.429 177.429 178.623 -1.194 RESID 23 (Q): CA 58.767 58.767 58.601 0.166 RESID 23 (Q): CB 28.551 28.551 28.580 -0.029 RESID 23 (Q): H 7.588 7.588 7.654 -0.066 RESID 24 (K): N 116.529 116.529 116.695 -0.166 RESID 24 (K): HA 3.996 3.996 4.254 -0.258 RESID 24 (K): C 177.508 177.508 178.183 -0.675 RESID 24 (K): CA 58.414 58.414 57.156 1.258 RESID 24 (K): CB 32.917 32.917 32.189 0.728 RESID 24 (K): H 7.544 7.544 7.457 0.087 RESID 25 (H): N 119.657 119.657 117.803 1.854 RESID 25 (H): HA 4.253 4.253 4.526 -0.273 RESID 25 (H): C 175.915 175.915 173.545 2.370 RESID 25 (H): CA 59.442 59.442 58.445 0.997 RESID 25 (H): CB 31.870 31.870 31.740 0.130 RESID 25 (H): H 7.809 7.809 7.862 -0.053 RESID 26 (D): N 113.221 113.221 113.835 -0.614 RESID 26 (D): HA 4.735 4.735 4.885 -0.150 RESID 26 (D): C 173.856 173.856 174.147 -0.291 RESID 26 (D): CA 51.670 51.670 52.271 -0.601 RESID 26 (D): CB 42.366 42.366 43.543 -1.177 RESID 26 (D): H 8.358 8.358 7.946 0.412 RESID 27 (P): HA 4.566 4.566 4.585 -0.019 RESID 27 (P): C 176.845 176.845 176.563 0.282 RESID 27 (P): CA 63.877 63.877 63.930 -0.053 RESID 27 (P): CB 32.285 32.285 32.696 -0.411 RESID 28 (N): N 115.529 115.529 115.924 -0.395 RESID 28 (N): HA 4.672 4.672 4.714 -0.042 RESID 28 (N): C 175.632 175.632 175.718 -0.086 RESID 28 (N): CA 53.815 53.815 53.804 0.011 RESID 28 (N): CB 39.094 39.094 39.319 -0.225 RESID 28 (N): H 8.570 8.570 8.104 0.466 RESID 29 (V): N 121.867 121.867 121.622 0.245 RESID 29 (V): HA 3.884 3.884 4.021 -0.137 RESID 29 (V): C 175.085 175.085 175.455 -0.370 RESID 29 (V): CA 63.175 63.175 62.948 0.227 RESID 29 (V): CB 31.998 31.998 30.604 1.394 RESID 29 (V): H 7.465 7.465 7.549 -0.084 RESID 30 (K): N 130.242 130.242 127.740 2.502 RESID 30 (K): HA 4.434 4.434 4.636 -0.202 RESID 30 (K): C 175.093 175.093 175.466 -0.373 RESID 30 (K): CA 55.373 55.373 55.431 -0.057 RESID 30 (K): CB 32.427 32.427 34.799 -2.372 RESID 30 (K): H 9.036 9.036 8.326 0.710 RESID 31 (T): N 113.173 113.173 114.189 -1.016 RESID 31 (T): HA 5.688 5.688 5.345 0.343 RESID 31 (T): C 174.708 174.708 173.454 1.254 RESID 31 (T): CA 58.537 58.537 60.430 -1.893 RESID 31 (T): CB 71.419 71.419 71.105 0.314 RESID 31 (T): H 8.185 8.185 8.243 -0.058 RESID 32 (V): N 122.168 122.168 123.785 -1.617 RESID 32 (V): HA 4.895 4.895 4.707 0.188 RESID 32 (V): C 173.388 173.388 174.323 -0.935 RESID 32 (V): CA 58.733 58.733 58.168 0.565 RESID 32 (V): CB 33.904 33.904 34.378 -0.474 RESID 32 (V): H 8.968 8.968 8.304 0.664 RESID 33 (P): HA 4.974 4.974 5.196 -0.222 RESID 33 (P): C 177.848 177.848 178.429 -0.581 RESID 33 (P): CA 62.342 62.342 62.105 0.237 RESID 33 (P): CB 33.021 33.021 33.193 -0.172 RESID 34 (T): N 114.266 114.266 113.928 0.338 RESID 34 (T): HA 4.118 4.118 4.010 0.108 RESID 34 (T): C 176.879 176.879 176.797 0.082 RESID 34 (T): CA 64.607 64.607 65.258 -0.651 RESID 34 (T): CB 68.311 68.311 68.156 0.155 RESID 34 (T): H 9.033 9.033 8.672 0.361 RESID 35 (K): HA 4.245 4.245 4.121 0.124 RESID 35 (K): C 176.639 176.639 177.903 -1.264 RESID 35 (K): CA 58.134 58.134 58.987 -0.853 RESID 35 (K): CB 32.303 32.303 32.124 0.179 RESID 36 (D): N 120.993 120.993 119.960 1.033 RESID 36 (D): HA 5.015 5.015 4.833 0.182 RESID 36 (D): C 176.202 176.202 175.558 0.644 RESID 36 (D): CA 53.436 53.436 53.820 -0.384 RESID 36 (D): CB 41.110 41.110 39.265 1.845 RESID 36 (D): H 7.726 7.726 7.981 -0.255 RESID 37 (K): HA 3.988 3.988 3.888 0.100 RESID 37 (K): C 177.948 177.948 177.969 -0.021 RESID 37 (K): CA 59.308 59.308 59.425 -0.117 RESID 37 (K): CB 32.848 32.848 32.463 0.385 RESID 38 (E): N 119.141 119.141 117.580 1.561 RESID 38 (E): HA 4.250 4.250 4.069 0.181 RESID 38 (E): C 178.054 178.054 178.954 -0.900 RESID 38 (E): CA 58.502 58.502 59.115 -0.613 RESID 38 (E): CB 29.207 29.207 29.289 -0.082 RESID 38 (E): H 8.883 8.883 8.742 0.141 RESID 39 (K): N 118.440 118.440 118.633 -0.193 RESID 39 (K): HA 4.507 4.507 4.073 0.434 RESID 39 (K): C 177.126 177.126 178.716 -1.590 RESID 39 (K): CA 56.307 56.307 58.831 -2.524 RESID 39 (K): CB 32.424 32.424 32.072 0.352 RESID 39 (K): H 8.064 8.064 7.401 0.663 RESID 40 (V): N 118.130 118.130 120.096 -1.966 RESID 40 (V): HA 3.395 3.395 3.554 -0.159 RESID 40 (V): C 176.934 176.934 177.469 -0.535 RESID 40 (V): CA 67.621 67.621 67.069 0.553 RESID 40 (V): CB 31.655 31.655 31.197 0.458 RESID 40 (V): H 7.308 7.308 8.047 -0.739 RESID 41 (K): N 118.555 118.555 118.547 0.008 RESID 41 (K): HA 3.643 3.643 3.691 -0.048 RESID 41 (K): C 178.363 178.363 178.348 0.015 RESID 41 (K): CA 61.287 61.287 60.001 1.286 RESID 41 (K): CB 31.454 31.454 31.710 -0.256 RESID 41 (K): H 8.150 8.150 8.091 0.059 RESID 42 (E): N 119.454 119.454 117.169 2.285 RESID 42 (E): HA 4.098 4.098 4.124 -0.026 RESID 42 (E): C 179.552 179.552 179.019 0.533 RESID 42 (E): CA 59.256 59.256 59.027 0.229 RESID 42 (E): CB 29.594 29.594 29.001 0.593 RESID 42 (E): H 8.067 8.067 7.677 0.390 RESID 43 (E): N 118.427 118.427 119.250 -0.823 RESID 43 (E): HA 4.295 4.295 4.204 0.091 RESID 43 (E): C 180.076 180.076 179.348 0.728 RESID 43 (E): CA 58.455 58.455 58.053 0.402 RESID 43 (E): CB 28.645 28.645 29.130 -0.485 RESID 43 (E): H 8.189 8.189 7.911 0.278 RESID 44 (I): N 122.905 122.905 120.712 2.193 RESID 44 (I): HA 3.635 3.635 3.705 -0.070 RESID 44 (I): C 176.828 176.828 177.636 -0.808 RESID 44 (I): CA 66.397 66.397 65.711 0.686 RESID 44 (I): CB 37.539 37.539 37.934 -0.395 RESID 44 (I): H 8.734 8.734 8.442 0.292 RESID 45 (E): N 120.098 120.098 120.565 -0.467 RESID 45 (E): HA 4.139 4.139 3.981 0.158 RESID 45 (E): C 178.930 178.930 178.802 0.128 RESID 45 (E): CA 59.489 59.489 59.655 -0.166 RESID 45 (E): CB 29.148 29.148 29.472 -0.324 RESID 45 (E): H 8.099 8.099 7.805 0.294 RESID 46 (K): N 118.360 118.360 118.634 -0.274 RESID 46 (K): HA 4.009 4.009 4.090 -0.081 RESID 46 (K): C 178.775 178.775 178.892 -0.117 RESID 46 (K): CA 59.902 59.902 58.459 1.443 RESID 46 (K): CB 32.702 32.702 31.665 1.037 RESID 46 (K): H 7.854 7.854 7.755 0.099 RESID 47 (A): N 122.551 122.551 122.369 0.182 RESID 47 (A): HA 4.128 4.128 4.020 0.108 RESID 47 (A): C 180.095 180.095 179.492 0.603 RESID 47 (A): CA 55.403 55.403 55.141 0.262 RESID 47 (A): CB 17.705 17.705 18.351 -0.646 RESID 47 (A): H 8.135 8.135 7.991 0.144 RESID 48 (R): N 118.945 118.945 117.553 1.392 RESID 48 (R): HA 4.057 4.057 4.032 0.025 RESID 48 (R): C 179.960 179.960 179.002 0.958 RESID 48 (R): CA 59.287 59.287 58.950 0.336 RESID 48 (R): CB 29.452 29.452 30.207 -0.755 RESID 48 (R): H 8.655 8.655 7.884 0.771 RESID 49 (K): N 119.557 119.557 119.445 0.112 RESID 49 (K): HA 4.057 4.057 4.106 -0.049 RESID 49 (K): C 178.288 178.288 178.797 -0.509 RESID 49 (K): CA 58.970 58.970 58.572 0.398 RESID 49 (K): CB 32.653 32.653 32.243 0.410 RESID 49 (K): H 8.058 8.058 7.707 0.351 RESID 50 (Q): N 115.215 115.215 115.321 -0.106 RESID 50 (Q): HA 4.377 4.377 4.352 0.025 RESID 50 (Q): C 176.439 176.439 176.742 -0.303 RESID 50 (Q): CA 55.973 55.973 55.447 0.526 RESID 50 (Q): CB 29.808 29.808 29.250 0.558 RESID 50 (Q): H 7.938 7.938 7.943 -0.005 RESID 51 (G): N 109.413 109.413 108.212 1.201 RESID 51 (G): C 174.570 174.570 174.190 0.380 RESID 51 (G): CA 46.595 46.595 45.751 0.844 RESID 51 (G): H 8.070 8.070 7.733 0.337 RESID 52 (R): N 119.414 119.414 120.254 -0.840 RESID 52 (R): HA 4.902 4.902 4.949 -0.047 RESID 52 (R): C 173.093 173.093 173.950 -0.857 RESID 52 (R): CA 52.977 52.977 52.626 0.351 RESID 52 (R): CB 32.410 32.410 31.710 0.700 RESID 52 (R): H 7.950 7.950 7.918 0.032 RESID 53 (P): HA 5.074 5.074 4.888 0.186 RESID 53 (P): C 174.179 174.179 175.624 -1.445 RESID 53 (P): CA 61.977 61.977 61.965 0.012 RESID 53 (P): CB 32.534 32.534 33.304 -0.770 RESID 54 (I): N 115.161 115.161 118.276 -3.115 RESID 54 (I): HA 4.958 4.958 4.906 0.052 RESID 54 (I): C 172.097 172.097 173.872 -1.775 RESID 54 (I): CA 58.773 58.773 59.747 -0.974 RESID 54 (I): CB 41.735 41.735 41.431 0.304 RESID 54 (I): H 7.718 7.718 8.025 -0.307 RESID 55 (V): N 126.019 126.019 129.664 -3.645 RESID 55 (V): HA 4.880 4.880 4.469 0.411 RESID 55 (V): C 173.844 173.844 174.930 -1.086 RESID 55 (V): CA 60.293 60.293 60.995 -0.702 RESID 55 (V): CB 33.268 33.268 32.119 1.149 RESID 55 (V): H 8.352 8.352 8.740 -0.388 RESID 56 (V): N 127.584 127.584 127.981 -0.397 RESID 56 (V): HA 4.441 4.441 4.467 -0.026 RESID 56 (V): C 173.968 173.968 175.373 -1.405 RESID 56 (V): CA 60.543 60.543 61.192 -0.649 RESID 56 (V): CB 34.380 34.380 32.505 1.875 RESID 56 (V): H 9.291 9.291 8.367 0.924 RESID 57 (F): N 125.432 125.432 128.519 -3.087 RESID 57 (F): HA 4.930 4.930 4.825 0.105 RESID 57 (F): C 174.987 174.987 175.463 -0.476 RESID 57 (F): CA 58.208 58.208 57.849 0.359 RESID 57 (F): CB 39.886 39.886 38.555 1.331 RESID 57 (F): H 8.585 8.585 8.457 0.128 RESID 58 (V): N 123.763 123.763 123.129 0.634 RESID 58 (V): HA 4.202 4.202 4.269 -0.067 RESID 58 (V): C 174.791 174.791 175.316 -0.525 RESID 58 (V): CA 60.881 60.881 60.442 0.439 RESID 58 (V): CB 34.712 34.712 34.176 0.536 RESID 58 (V): H 9.008 9.008 8.192 0.816 RESID 59 (R): N 127.924 127.924 123.766 4.158 RESID 59 (R): HA 4.582 4.582 4.684 -0.102 RESID 59 (R): C 177.755 177.755 178.021 -0.266 RESID 59 (R): CA 56.538 56.538 56.364 0.173 RESID 59 (R): CB 30.513 30.513 31.605 -1.091 RESID 59 (R): H 8.820 8.820 8.572 0.248 RESID 60 (G): N 110.441 110.441 108.486 1.955 RESID 60 (G): C 174.818 174.818 174.212 0.606 RESID 60 (G): CA 46.988 46.988 45.705 1.283 RESID 60 (G): H 8.200 8.200 8.459 -0.259 RESID 61 (G): N 109.411 109.411 106.430 2.981 RESID 61 (G): C 174.550 174.550 174.297 0.253 RESID 61 (G): CA 45.431 45.431 44.122 1.309 RESID 61 (G): H 7.995 7.995 8.028 -0.033 RESID 62 (D): N 122.920 122.920 120.606 2.314 RESID 62 (D): HA 5.021 5.021 4.993 0.028 RESID 62 (D): C 176.247 176.247 175.404 0.843 RESID 62 (D): CA 52.527 52.527 53.946 -1.419 RESID 62 (D): CB 39.815 39.815 42.728 -2.913 RESID 62 (D): H 8.090 8.090 7.752 0.338 RESID 63 (D): N 121.058 121.058 121.216 -0.158 RESID 63 (D): HA 4.266 4.266 4.295 -0.029 RESID 63 (D): C 178.418 178.418 177.886 0.532 RESID 63 (D): CA 57.341 57.341 57.574 -0.233 RESID 63 (D): CB 41.572 41.572 40.830 0.742 RESID 63 (D): H 8.023 8.023 8.675 -0.652 RESID 64 (E): N 119.564 119.564 117.837 1.727 RESID 64 (E): HA 4.051 4.051 4.026 0.025 RESID 64 (E): C 178.321 178.321 179.078 -0.757 RESID 64 (E): CA 59.382 59.382 59.417 -0.035 RESID 64 (E): CB 29.044 29.044 29.040 0.004 RESID 64 (E): H 8.760 8.760 8.828 -0.068 RESID 65 (R): N 119.839 119.839 119.025 0.814 RESID 65 (R): HA 4.196 4.196 4.086 0.110 RESID 65 (R): C 178.305 178.305 178.480 -0.175 RESID 65 (R): CA 59.052 59.052 59.116 -0.064 RESID 65 (R): CB 30.637 30.637 30.040 0.598 RESID 65 (R): H 7.643 7.643 7.785 -0.142 RESID 66 (A): N 118.984 118.984 121.985 -3.001 RESID 66 (A): HA 3.866 3.866 4.013 -0.147 RESID 66 (A): C 178.638 178.638 179.377 -0.739 RESID 66 (A): CA 55.466 55.466 55.219 0.247 RESID 66 (A): CB 18.361 18.361 18.264 0.097 RESID 66 (A): H 7.782 7.782 7.598 0.184 RESID 67 (K): N 117.711 117.711 116.866 0.845 RESID 67 (K): HA 4.019 4.019 4.023 -0.004 RESID 67 (K): C 178.363 178.363 178.841 -0.478 RESID 67 (K): CA 59.573 59.573 59.280 0.293 RESID 67 (K): CB 32.224 32.224 32.051 0.173 RESID 67 (K): H 8.010 8.010 8.091 -0.081 RESID 68 (D): N 119.581 119.581 121.608 -2.027 RESID 68 (D): HA 4.414 4.414 4.484 -0.070 RESID 68 (D): C 179.235 179.235 178.608 0.627 RESID 68 (D): CA 57.494 57.494 57.161 0.333 RESID 68 (D): CB 41.387 41.387 40.551 0.836 RESID 68 (D): H 7.999 7.999 7.538 0.461 RESID 69 (I): N 119.307 119.307 120.217 -0.910 RESID 69 (I): HA 3.593 3.593 3.633 -0.040 RESID 69 (I): C 176.927 176.927 178.165 -1.238 RESID 69 (I): CA 65.226 65.226 65.380 -0.155 RESID 69 (I): CB 37.863 37.863 37.634 0.229 RESID 69 (I): H 8.283 8.283 7.833 0.450 RESID 70 (A): N 121.395 121.395 122.407 -1.012 RESID 70 (A): HA 3.732 3.732 3.730 0.002 RESID 70 (A): C 178.770 178.770 178.899 -0.129 RESID 70 (A): CA 55.541 55.541 55.027 0.514 RESID 70 (A): CB 18.144 18.144 17.447 0.697 RESID 70 (A): H 8.200 8.200 8.087 0.113 RESID 71 (E): N 116.210 116.210 120.335 -4.125 RESID 71 (E): HA 4.146 4.146 4.160 -0.014 RESID 71 (E): C 179.215 179.215 178.809 0.406 RESID 71 (E): CA 59.433 59.433 59.318 0.115 RESID 71 (E): CB 29.584 29.584 29.872 -0.288 RESID 71 (E): H 8.402 8.402 7.896 0.506 RESID 72 (Y): N 121.372 121.372 120.287 1.085 RESID 72 (Y): HA 4.202 4.202 4.146 0.056 RESID 72 (Y): C 176.699 176.699 177.156 -0.457 RESID 72 (Y): CA 61.306 61.306 61.392 -0.086 RESID 72 (Y): CB 38.239 38.239 38.358 -0.119 RESID 72 (Y): H 8.031 8.031 7.957 0.074 RESID 73 (A): N 119.994 119.994 120.578 -0.584 RESID 73 (A): HA 3.611 3.611 3.745 -0.134 RESID 73 (A): C 178.786 178.786 179.548 -0.762 RESID 73 (A): CA 55.171 55.171 55.120 0.051 RESID 73 (A): CB 18.501 18.501 17.958 0.543 RESID 73 (A): H 8.588 8.588 8.009 0.579 RESID 74 (Q): N 116.775 116.775 118.804 -2.029 RESID 74 (Q): HA 4.307 4.307 4.307 0.000 RESID 74 (Q): C 180.672 180.672 177.973 2.699 RESID 74 (Q): CA 59.176 59.176 58.407 0.769 RESID 74 (Q): CB 29.197 29.197 28.860 0.337 RESID 74 (Q): H 8.382 8.382 8.049 0.333 RESID 75 (K): N 122.969 122.969 118.793 4.176 RESID 75 (K): HA 4.056 4.056 4.076 -0.020 RESID 75 (K): C 178.547 178.547 178.535 0.012 RESID 75 (K): CA 59.227 59.227 58.572 0.655 RESID 75 (K): CB 31.763 31.763 32.298 -0.535 RESID 75 (K): H 8.248 8.248 7.565 0.683 RESID 76 (E): N 117.058 117.058 115.065 1.993 RESID 76 (E): HA 4.095 4.095 4.164 -0.069 RESID 76 (E): C 176.070 176.070 176.473 -0.403 RESID 76 (E): CA 55.858 55.858 56.104 -0.246 RESID 76 (E): CB 29.798 29.798 29.448 0.350 RESID 76 (E): H 7.522 7.522 7.550 -0.028 RESID 77 (G): N 106.537 106.537 106.783 -0.246 RESID 77 (G): C 174.570 174.570 174.145 0.425 RESID 77 (G): CA 45.479 45.479 45.212 0.267 RESID 77 (G): H 7.797 7.797 7.545 0.252 RESID 78 (L): N 121.257 121.257 119.139 2.118 RESID 78 (L): HA 4.406 4.406 4.638 -0.232 RESID 78 (L): C 176.139 176.139 176.683 -0.544 RESID 78 (L): CA 54.304 54.304 53.587 0.717 RESID 78 (L): CB 42.112 42.112 43.714 -1.602 RESID 78 (L): H 8.008 8.008 7.691 0.317 RESID 79 (R): N 121.135 121.135 122.123 -0.988 RESID 79 (R): HA 4.404 4.404 4.407 -0.003 RESID 79 (R): C 174.598 174.598 175.285 -0.687 RESID 79 (R): CA 55.884 55.884 54.700 1.184 RESID 79 (R): CB 31.367 31.367 30.342 1.025 RESID 79 (R): H 8.062 8.062 8.330 -0.268 RESID 80 (V): N 123.517 123.517 126.514 -2.997 RESID 80 (V): HA 4.765 4.765 4.486 0.279 RESID 80 (V): C 175.373 175.373 174.919 0.454 RESID 80 (V): CA 61.637 61.637 61.793 -0.156 RESID 80 (V): CB 34.003 34.003 32.506 1.497 RESID 80 (V): H 8.377 8.377 8.696 -0.319 RESID 81 (I): N 129.083 129.083 129.507 -0.424 RESID 81 (I): HA 4.883 4.883 4.902 -0.019 RESID 81 (I): C 173.899 173.899 175.189 -1.290 RESID 81 (I): CA 59.726 59.726 59.149 0.577 RESID 81 (I): CB 41.082 41.082 39.524 1.558 RESID 81 (I): H 8.812 8.812 8.454 0.358 RESID 82 (V): N 126.531 126.531 128.890 -2.359 RESID 82 (V): HA 4.987 4.987 4.626 0.361 RESID 82 (V): C 174.164 174.164 175.078 -0.914 RESID 82 (V): CA 60.324 60.324 61.590 -1.266 RESID 82 (V): CB 34.417 34.417 32.779 1.638 RESID 82 (V): H 9.085 9.085 8.214 0.871 RESID 83 (I): N 127.143 127.143 129.086 -1.943 RESID 83 (I): HA 4.904 4.904 4.951 -0.047 RESID 83 (I): C 174.044 174.044 175.858 -1.814 RESID 83 (I): CA 60.016 60.016 60.026 -0.010 RESID 83 (I): CB 39.816 39.816 39.010 0.807 RESID 83 (I): H 9.391 9.391 8.513 0.878 RESID 84 (I): N 126.750 126.750 129.396 -2.646 RESID 84 (I): HA 4.446 4.446 4.606 -0.160 RESID 84 (I): C 174.788 174.788 175.797 -1.009 RESID 84 (I): CA 61.052 61.052 60.904 0.147 RESID 84 (I): CB 40.032 40.032 38.764 1.268 RESID 84 (I): H 8.714 8.714 8.765 -0.051 RESID 85 (V): N 127.160 127.160 129.750 -2.590 RESID 85 (V): HA 4.979 4.979 4.889 0.090 RESID 85 (V): C 176.539 176.539 174.612 1.927 RESID 85 (V): CA 60.062 60.062 61.512 -1.450 RESID 85 (V): CB 31.874 31.874 32.510 -0.636 RESID 85 (V): H 8.464 8.464 8.848 -0.384 RESID 86 (S): N 121.723 121.723 120.294 1.429 RESID 86 (S): HA 4.490 4.490 4.852 -0.362 RESID 86 (S): C 172.447 172.447 172.914 -0.467 RESID 86 (S): CA 58.131 58.131 56.615 1.516 RESID 86 (S): CB 64.121 64.121 65.445 -1.324 RESID 86 (S): H 8.725 8.725 8.153 0.572 RESID 87 (Q): N 121.657 121.657 121.560 0.097 RESID 87 (Q): HA 4.569 4.569 4.440 0.129 RESID 87 (Q): C 175.732 175.732 176.021 -0.289 RESID 87 (Q): CA 56.426 56.426 56.493 -0.067 RESID 87 (Q): CB 29.119 29.119 29.033 0.086 RESID 87 (Q): H 8.516 8.516 8.620 -0.104 RESID 88 (D): N 121.146 121.146 120.837 0.309 RESID 88 (D): HA 4.700 4.700 4.813 -0.113 RESID 88 (D): C 175.752 175.752 176.143 -0.391 RESID 88 (D): CA 53.079 53.079 52.583 0.496 RESID 88 (D): CB 41.203 41.203 42.075 -0.872 RESID 88 (D): H 8.459 8.459 7.602 0.857 RESID 89 (E): N 125.736 125.736 126.027 -0.291 RESID 89 (E): HA 3.934 3.934 4.027 -0.093 RESID 89 (E): C 178.820 178.820 177.868 0.952 RESID 89 (E): CA 59.544 59.544 59.223 0.321 RESID 89 (E): CB 29.627 29.627 29.875 -0.248 RESID 89 (E): H 8.840 8.840 8.974 -0.134 RESID 90 (E): N 119.813 119.813 119.348 0.465 RESID 90 (E): HA 4.236 4.236 4.034 0.202 RESID 90 (E): C 178.385 178.385 178.340 0.045 RESID 90 (E): CA 58.807 58.807 59.104 -0.297 RESID 90 (E): CB 29.177 29.177 29.464 -0.287 RESID 90 (E): H 8.300 8.300 8.031 0.269 RESID 91 (A): N 123.211 123.211 122.730 0.481 RESID 91 (A): HA 4.131 4.131 4.216 -0.085 RESID 91 (A): C 181.895 181.895 179.461 2.434 RESID 91 (A): CA 54.700 54.700 54.693 0.007 RESID 91 (A): CB 17.881 17.881 18.180 -0.299 RESID 91 (A): H 7.670 7.670 7.548 0.122 RESID 92 (L): N 118.903 118.903 119.086 -0.183 RESID 92 (L): HA 4.005 4.005 3.891 0.114 RESID 92 (L): C 177.951 177.951 179.379 -1.428 RESID 92 (L): CA 57.950 57.950 58.066 -0.116 RESID 92 (L): CB 42.182 42.182 41.659 0.523 RESID 92 (L): H 8.190 8.190 7.717 0.473 RESID 93 (R): N 118.916 118.916 117.213 1.703 RESID 93 (R): HA 4.098 4.098 4.181 -0.083 RESID 93 (R): C 178.775 178.775 178.522 0.253 RESID 93 (R): CA 59.342 59.342 59.277 0.065 RESID 93 (R): CB 30.145 30.145 30.079 0.066 RESID 93 (R): H 7.868 7.868 8.169 -0.301 RESID 94 (K): N 118.989 118.989 121.190 -2.201 RESID 94 (K): HA 4.057 4.057 4.070 -0.013 RESID 94 (K): C 179.270 179.270 178.863 0.407 RESID 94 (K): CA 59.235 59.235 59.760 -0.525 RESID 94 (K): CB 32.434 32.434 32.135 0.299 RESID 94 (K): H 8.236 8.236 7.809 0.427 RESID 95 (G): N 107.084 107.084 105.782 1.302 RESID 95 (G): C 175.285 175.285 175.720 -0.435 RESID 95 (G): CA 47.045 47.045 46.593 0.452 RESID 95 (G): H 8.296 8.296 7.745 0.551 RESID 96 (Y): N 121.591 121.591 123.719 -2.128 RESID 96 (Y): HA 4.046 4.046 4.105 -0.059 RESID 96 (Y): C 176.428 176.428 177.493 -1.065 RESID 96 (Y): CA 61.444 61.444 61.335 0.109 RESID 96 (Y): CB 38.590 38.590 38.517 0.073 RESID 96 (Y): H 8.372 8.372 7.899 0.473 RESID 97 (E): N 117.883 117.883 116.982 0.901 RESID 97 (E): HA 3.831 3.831 3.724 0.107 RESID 97 (E): C 178.775 178.775 178.801 -0.026 RESID 97 (E): CA 59.249 59.249 58.801 0.448 RESID 97 (E): CB 29.542 29.542 29.328 0.214 RESID 97 (E): H 8.205 8.205 8.163 0.042 RESID 98 (D): N 117.644 117.644 120.716 -3.072 RESID 98 (D): HA 4.345 4.345 4.356 -0.011 RESID 98 (D): C 177.978 177.978 178.206 -0.228 RESID 98 (D): CA 57.113 57.113 57.085 0.028 RESID 98 (D): CB 41.991 41.991 40.988 1.003 RESID 98 (D): H 8.139 8.139 7.722 0.417 RESID 99 (K): N 116.691 116.691 118.460 -1.769 RESID 99 (K): HA 4.024 4.024 4.135 -0.111 RESID 99 (K): C 178.061 178.061 178.647 -0.586 RESID 99 (K): CA 58.006 58.006 58.494 -0.488 RESID 99 (K): CB 32.376 32.376 32.776 -0.400 RESID 99 (K): H 7.886 7.886 7.806 0.080 RESID 100 (K): N 120.645 120.645 120.886 -0.241 RESID 100 (K): HA 4.074 4.074 4.232 -0.158 RESID 100 (K): C 180.486 180.486 179.345 1.141 RESID 100 (K): CA 58.183 58.183 59.026 -0.843 RESID 100 (K): CB 31.366 31.366 31.989 -0.624 RESID 100 (K): H 8.395 8.395 7.918 0.477 RESID 101 (K): N 119.297 119.297 118.755 0.542 RESID 101 (K): HA 4.082 4.082 3.970 0.112 RESID 101 (K): C 177.669 177.669 177.508 0.161 RESID 101 (K): CA 58.466 58.466 58.605 -0.139 RESID 101 (K): CB 32.245 32.245 32.262 -0.017 RESID 101 (K): H 7.713 7.713 7.451 0.262 RESID 102 (K): N 116.847 116.847 115.693 1.154 RESID 102 (K): HA 4.093 4.093 4.009 0.084 RESID 102 (K): C 176.357 176.357 176.414 -0.057 RESID 102 (K): CA 55.789 55.789 55.840 -0.051 RESID 102 (K): CB 32.003 32.003 31.957 0.046 RESID 102 (K): H 7.124 7.124 7.200 -0.076 RESID 103 (G): N 105.781 105.781 106.209 -0.428 RESID 103 (G): C 174.378 174.378 173.846 0.532 RESID 103 (G): CA 45.054 45.054 44.895 0.159 RESID 103 (G): H 7.771 7.771 7.355 0.416 RESID 104 (Y): N 119.257 119.257 118.771 0.486 RESID 104 (Y): HA 4.938 4.938 5.037 -0.099 RESID 104 (Y): C 175.223 175.223 174.955 0.268 RESID 104 (Y): CA 54.451 54.451 54.813 -0.362 RESID 104 (Y): CB 37.745 37.745 38.835 -1.090 RESID 104 (Y): H 6.914 6.914 7.381 -0.467 RESID 105 (D): N 122.574 122.574 125.317 -2.743 RESID 105 (D): HA 4.781 4.781 4.584 0.197 RESID 105 (D): C 174.818 174.818 175.239 -0.421 RESID 105 (D): CA 54.215 54.215 54.949 -0.734 RESID 105 (D): CB 41.801 41.801 40.608 1.193 RESID 105 (D): H 8.223 8.223 8.630 -0.407 RESID 106 (V): N 121.990 121.990 123.192 -1.202 RESID 106 (V): HA 5.257 5.257 4.770 0.487 RESID 106 (V): C 173.835 173.835 175.565 -1.730 RESID 106 (V): CA 60.042 60.042 61.316 -1.274 RESID 106 (V): CB 34.379 34.379 33.296 1.083 RESID 106 (V): H 7.876 7.876 7.822 0.053 RESID 107 (Y): N 125.444 125.444 126.442 -0.998 RESID 107 (Y): HA 5.007 5.007 4.887 0.120 RESID 107 (Y): C 174.765 174.765 174.921 -0.156 RESID 107 (Y): CA 56.065 56.065 56.619 -0.554 RESID 107 (Y): CB 41.889 41.889 42.421 -0.532 RESID 107 (Y): H 9.400 9.400 9.414 -0.014 RESID 108 (T): N 111.100 111.100 114.396 -3.296 RESID 108 (T): HA 5.212 5.212 5.149 0.063 RESID 108 (T): C 174.350 174.350 173.986 0.364 RESID 108 (T): CA 59.514 59.514 59.980 -0.466 RESID 108 (T): CB 70.911 70.911 70.823 0.088 RESID 108 (T): H 8.801 8.801 8.360 0.441 RESID 109 (S): N 114.650 114.650 119.301 -4.651 RESID 109 (S): HA 4.901 4.901 4.771 0.130 RESID 109 (S): C 172.399 172.399 174.542 -2.143 RESID 109 (S): CA 57.974 57.974 57.110 0.864 RESID 109 (S): CB 67.764 67.764 66.672 1.092 RESID 109 (S): H 8.565 8.565 8.503 0.062 RESID 110 (R): N 119.807 119.807 125.606 -5.799 RESID 110 (R): HA 5.009 5.009 4.005 1.004 RESID 110 (R): C 175.995 175.995 175.902 0.093 RESID 110 (R): CA 56.009 56.009 59.330 -3.321 RESID 110 (R): CB 31.817 31.817 30.808 1.009 RESID 110 (R): H 8.948 8.948 8.975 -0.027 RESID 111 (N): N 110.690 110.690 110.356 0.334 RESID 111 (N): HA 4.633 4.633 4.749 -0.116 RESID 111 (N): C 174.460 174.460 174.779 -0.319 RESID 111 (N): CA 51.370 51.370 52.863 -1.493 RESID 111 (N): CB 40.117 40.117 38.694 1.423 RESID 111 (N): H 7.426 7.426 7.612 -0.186 RESID 112 (E): N 119.451 119.451 119.070 0.381 RESID 112 (E): HA 3.808 3.808 3.921 -0.113 RESID 112 (E): C 176.445 176.445 177.479 -1.034 RESID 112 (E): CA 60.193 60.193 59.995 0.198 RESID 112 (E): CB 30.606 30.606 29.508 1.098 RESID 112 (E): H 9.529 9.529 8.716 0.813 RESID 113 (D): N 120.739 120.739 118.845 1.894 RESID 113 (D): HA 4.369 4.369 4.358 0.011 RESID 113 (D): C 179.043 179.043 178.982 0.061 RESID 113 (D): CA 58.105 58.105 57.532 0.573 RESID 113 (D): CB 40.947 40.947 40.334 0.613 RESID 113 (D): H 8.256 8.256 8.327 -0.071 RESID 114 (E): N 119.817 119.817 119.801 0.016 RESID 114 (E): HA 4.050 4.050 4.106 -0.056 RESID 114 (E): C 178.770 178.770 178.664 0.106 RESID 114 (E): CA 59.240 59.240 58.817 0.423 RESID 114 (E): CB 30.656 30.656 28.919 1.737 RESID 114 (E): H 8.577 8.577 7.744 0.833 RESID 115 (A): N 121.470 121.470 123.041 -1.571 RESID 115 (A): HA 4.055 4.055 3.968 0.087 RESID 115 (A): C 178.962 178.962 179.129 -0.167 RESID 115 (A): CA 55.213 55.213 55.506 -0.293 RESID 115 (A): CB 19.857 19.857 18.297 1.560 RESID 115 (A): H 8.358 8.358 8.203 0.155 RESID 116 (K): N 117.285 117.285 117.982 -0.697 RESID 116 (K): HA 3.658 3.658 4.020 -0.362 RESID 116 (K): C 178.583 178.583 179.012 -0.429 RESID 116 (K): CA 60.917 60.917 59.486 1.431 RESID 116 (K): CB 32.811 32.811 32.377 0.434 RESID 116 (K): H 8.350 8.350 8.054 0.296 RESID 117 (K): N 118.433 118.433 119.422 -0.989 RESID 117 (K): HA 3.986 3.986 4.070 -0.084 RESID 117 (K): C 179.380 179.380 179.023 0.357 RESID 117 (K): CA 59.605 59.605 58.848 0.757 RESID 117 (K): CB 32.382 32.382 32.060 0.322 RESID 117 (K): H 7.345 7.345 7.392 -0.047 RESID 118 (K): N 118.166 118.166 119.455 -1.289 RESID 118 (K): HA 3.939 3.939 3.843 0.096 RESID 118 (K): C 178.088 178.088 179.093 -1.005 RESID 118 (K): CA 57.556 57.556 58.631 -1.075 RESID 118 (K): CB 31.140 31.140 32.038 -0.898 RESID 118 (K): H 8.130 8.130 7.863 0.267 RESID 119 (L): N 120.654 120.654 120.445 0.209 RESID 119 (L): HA 3.784 3.784 3.927 -0.143 RESID 119 (L): C 177.567 177.567 178.301 -0.734 RESID 119 (L): CA 57.914 57.914 57.854 0.060 RESID 119 (L): CB 42.174 42.174 41.926 0.248 RESID 119 (L): H 8.592 8.592 8.159 0.433 RESID 120 (K): N 118.314 118.314 118.606 -0.292 RESID 120 (K): HA 3.545 3.545 3.483 0.062 RESID 120 (K): C 178.624 178.624 179.031 -0.407 RESID 120 (K): CA 60.290 60.290 59.404 0.886 RESID 120 (K): CB 31.764 31.764 31.990 -0.226 RESID 120 (K): H 7.753 7.753 7.417 0.336 RESID 121 (E): N 118.446 118.446 119.879 -1.433 RESID 121 (E): HA 4.006 4.006 4.275 -0.269 RESID 121 (E): C 178.744 178.744 178.841 -0.097 RESID 121 (E): CA 59.539 59.539 59.221 0.318 RESID 121 (E): CB 29.363 29.363 29.450 -0.087 RESID 121 (E): H 7.777 7.777 7.935 -0.158 RESID 122 (A): N 121.333 121.333 121.503 -0.170 RESID 122 (A): HA 3.956 3.956 4.091 -0.135 RESID 122 (A): C 179.973 179.973 179.743 0.230 RESID 122 (A): CA 54.960 54.960 54.710 0.250 RESID 122 (A): CB 18.428 18.428 18.526 -0.098 RESID 122 (A): H 8.229 8.229 7.465 0.764 RESID 123 (L): N 118.790 118.790 119.193 -0.403 RESID 123 (L): HA 3.780 3.780 4.095 -0.315 RESID 123 (L): C 179.703 179.703 179.137 0.566 RESID 123 (L): CA 57.889 57.889 57.199 0.690 RESID 123 (L): CB 40.852 40.852 41.810 -0.958 RESID 123 (L): H 8.177 8.177 7.912 0.265 RESID 124 (E): N 120.881 120.881 119.259 1.622 RESID 124 (E): HA 4.144 4.144 4.093 0.051 RESID 124 (E): C 179.732 179.732 178.934 0.798 RESID 124 (E): CA 59.439 59.439 59.303 0.136 RESID 124 (E): CB 29.520 29.520 29.559 -0.039 RESID 124 (E): H 8.393 8.393 8.091 0.302 RESID 125 (K): N 119.526 119.526 117.429 2.097 RESID 125 (K): HA 4.259 4.259 4.240 0.019 RESID 125 (K): C 177.862 177.862 178.374 -0.512 RESID 125 (K): CA 57.945 57.945 57.645 0.300 RESID 125 (K): CB 32.357 32.357 31.949 0.408 RESID 125 (K): H 8.290 8.290 7.545 0.745 RESID 126 (S): N 114.103 114.103 112.275 1.828 RESID 126 (S): HA 4.385 4.385 4.516 -0.131 RESID 126 (S): C 174.460 174.460 175.196 -0.736 RESID 126 (S): CA 59.611 59.611 58.713 0.898 RESID 126 (S): CB 63.479 63.479 63.997 -0.518 RESID 126 (S): H 7.702 7.702 7.588 0.114 RESID 127 (G): N 108.584 108.584 109.616 -1.032 RESID 127 (G): C 174.103 174.103 174.665 -0.562 RESID 127 (G): CA 45.437 45.437 45.335 0.102 RESID 127 (G): H 7.933 7.933 7.655 0.278 RESID 128 (S): N 115.990 115.990 119.066 -3.076 RESID 128 (S): HA 4.590 4.590 4.475 0.115 RESID 128 (S): C 174.412 174.412 173.270 1.142 RESID 128 (S): CA 57.986 57.986 59.566 -1.580 RESID 128 (S): CB 63.336 63.336 63.127 0.209 RESID 128 (S): H 8.091 8.091 8.063 0.028 RESID 129 (L): N 125.492 125.492 126.814 -1.322 RESID 129 (L): HA 4.441 4.441 4.316 0.125 RESID 129 (L): C 177.084 177.084 175.648 1.436 RESID 129 (L): CA 54.876 54.876 54.209 0.667 RESID 129 (L): CB 42.309 42.309 43.723 -1.414 RESID 129 (L): H 8.262 8.262 7.985 0.277 RESID 130 (E): N 121.006 121.006 124.871 -3.865 RESID 130 (E): HA 3.975 3.975 4.155 -0.180 RESID 130 (E): C 176.435 176.435 175.741 0.694 RESID 130 (E): CA 56.812 56.812 56.766 0.047 RESID 130 (E): CB 30.279 30.279 30.740 -0.461 RESID 130 (E): H 8.398 8.398 8.122 0.276 RESID 131 (H): HA 4.591 4.591 4.950 -0.359 RESID 131 (H): C 174.179 174.179 174.171 0.008 RESID 131 (H): CA 56.149 56.149 55.494 0.655 RESID 131 (H): CB 30.831 30.831 32.455 -1.624 RESID 132 (H): N 125.794 125.794 116.156 9.638 RESID 132 (H): HA 4.416 4.416 4.644 -0.228 RESID 132 (H): C 179.523 179.523 174.753 4.770 RESID 132 (H): CA 57.516 57.516 55.364 2.152 RESID 132 (H): CB 31.008 31.008 31.293 -0.285 RESID 132 (H): H 7.935 7.935 8.312 -0.377 N HA C CA CB H RESID 3 (V): 3.465 0.021 -1.144 -0.919 0.018 -0.663 RESID 4 (V): -0.992 -0.217 -2.062 -0.653 0.554 0.067 RESID 5 (I): -1.603 0.130 -0.939 -0.871 0.301 0.195 RESID 6 (L): -0.786 0.082 -1.595 -0.119 2.304 0.553 RESID 7 (V): -3.021 0.187 -1.186 0.002 1.075 0.250 RESID 8 (L): -0.192 0.507 -0.976 -0.406 1.028 0.503 RESID 9 (T): -1.276 -0.271 -1.853 0.460 -0.306 -0.649 RESID 10 (G): -3.367 ----- -0.365 0.005 ----- -1.336 RESID 11 (D): -0.385 0.179 1.077 -0.215 0.444 0.148 RESID 12 (E): ----- 0.009 0.521 -0.791 -0.830 ----- RESID 13 (R): 3.863 -0.266 1.131 1.306 0.449 0.871 RESID 14 (I): -0.978 -0.099 -0.170 0.399 -0.394 0.273 RESID 15 (A): -0.463 -0.240 -0.603 0.910 -0.058 -0.052 RESID 16 (E): -0.110 0.350 -0.616 -0.862 -0.202 0.203 RESID 17 (E): 0.009 -0.072 0.936 0.774 -0.196 0.204 RESID 18 (L): -0.783 -0.006 -0.451 0.145 -0.856 0.120 RESID 19 (R): 2.477 -0.260 0.564 1.264 -0.301 0.560 RESID 20 (K): -0.339 -0.018 0.419 -0.043 0.257 0.197 RESID 21 (E): 1.920 -0.146 -0.168 0.393 -0.026 0.227 RESID 22 (V): -0.792 -0.206 -1.726 -0.292 -0.323 -0.153 RESID 23 (Q): -1.191 -0.320 -1.194 0.166 -0.029 -0.066 RESID 24 (K): -0.166 -0.258 -0.675 1.258 0.728 0.087 RESID 25 (H): 1.854 -0.273 2.370 0.997 0.130 -0.053 RESID 26 (D): -0.614 -0.150 -0.291 -0.601 -1.177 0.412 RESID 27 (P): ----- -0.019 0.282 -0.053 -0.411 ----- RESID 28 (N): -0.395 -0.042 -0.086 0.011 -0.225 0.466 RESID 29 (V): 0.245 -0.137 -0.370 0.227 1.394 -0.084 RESID 30 (K): 2.502 -0.202 -0.373 -0.057 -2.372 0.710 RESID 31 (T): -1.016 0.343 1.254 -1.893 0.314 -0.058 RESID 32 (V): -1.617 0.188 -0.935 0.565 -0.474 0.664 RESID 33 (P): ----- -0.222 -0.581 0.237 -0.172 ----- RESID 34 (T): 0.338 0.108 0.082 -0.651 0.155 0.361 RESID 35 (K): ----- 0.124 -1.264 -0.853 0.179 ----- RESID 36 (D): 1.033 0.182 0.644 -0.384 1.845 -0.255 RESID 37 (K): ----- 0.100 -0.021 -0.117 0.385 ----- RESID 38 (E): 1.561 0.181 -0.900 -0.613 -0.082 0.141 RESID 39 (K): -0.193 0.434 -1.590 -2.524 0.352 0.663 RESID 40 (V): -1.966 -0.159 -0.535 0.553 0.458 -0.739 RESID 41 (K): 0.008 -0.048 0.015 1.286 -0.256 0.059 RESID 42 (E): 2.285 -0.026 0.533 0.229 0.593 0.390 RESID 43 (E): -0.823 0.091 0.728 0.402 -0.485 0.278 RESID 44 (I): 2.193 -0.070 -0.808 0.686 -0.395 0.292 RESID 45 (E): -0.467 0.158 0.128 -0.166 -0.324 0.294 RESID 46 (K): -0.274 -0.081 -0.117 1.443 1.037 0.099 RESID 47 (A): 0.182 0.108 0.603 0.262 -0.646 0.144 RESID 48 (R): 1.392 0.025 0.958 0.336 -0.755 0.771 RESID 49 (K): 0.112 -0.049 -0.509 0.398 0.410 0.351 RESID 50 (Q): -0.106 0.025 -0.303 0.526 0.558 -0.005 RESID 51 (G): 1.201 ----- 0.380 0.844 ----- 0.337 RESID 52 (R): -0.840 -0.047 -0.857 0.351 0.700 0.032 RESID 53 (P): ----- 0.186 -1.445 0.012 -0.770 ----- RESID 54 (I): -3.115 0.052 -1.775 -0.974 0.304 -0.307 RESID 55 (V): -3.645 0.411 -1.086 -0.702 1.149 -0.388 RESID 56 (V): -0.397 -0.026 -1.405 -0.649 1.875 0.924 RESID 57 (F): -3.087 0.105 -0.476 0.359 1.331 0.128 RESID 58 (V): 0.634 -0.067 -0.525 0.439 0.536 0.816 RESID 59 (R): 4.158 -0.102 -0.266 0.173 -1.091 0.248 RESID 60 (G): 1.955 ----- 0.606 1.283 ----- -0.259 RESID 61 (G): 2.981 ----- 0.253 1.309 ----- -0.033 RESID 62 (D): 2.314 0.028 0.843 -1.419 -2.913 0.338 RESID 63 (D): -0.158 -0.029 0.532 -0.233 0.742 -0.652 RESID 64 (E): 1.727 0.025 -0.757 -0.035 0.004 -0.068 RESID 65 (R): 0.814 0.110 -0.175 -0.064 0.598 -0.142 RESID 66 (A): -3.001 -0.147 -0.739 0.247 0.097 0.184 RESID 67 (K): 0.845 -0.004 -0.478 0.293 0.173 -0.081 RESID 68 (D): -2.027 -0.070 0.627 0.333 0.836 0.461 RESID 69 (I): -0.910 -0.040 -1.238 -0.155 0.229 0.450 RESID 70 (A): -1.012 0.002 -0.129 0.514 0.697 0.113 RESID 71 (E): -4.125 -0.014 0.406 0.115 -0.288 0.506 RESID 72 (Y): 1.085 0.056 -0.457 -0.086 -0.119 0.074 RESID 73 (A): -0.584 -0.134 -0.762 0.051 0.543 0.579 RESID 74 (Q): -2.029 0.000 2.699 0.769 0.337 0.333 RESID 75 (K): 4.176 -0.020 0.012 0.655 -0.535 0.683 RESID 76 (E): 1.993 -0.069 -0.403 -0.246 0.350 -0.028 RESID 77 (G): -0.246 ----- 0.425 0.267 ----- 0.252 RESID 78 (L): 2.118 -0.232 -0.544 0.717 -1.602 0.317 RESID 79 (R): -0.988 -0.003 -0.687 1.184 1.025 -0.268 RESID 80 (V): -2.997 0.279 0.454 -0.156 1.497 -0.319 RESID 81 (I): -0.424 -0.019 -1.290 0.577 1.558 0.358 RESID 82 (V): -2.359 0.361 -0.914 -1.266 1.638 0.871 RESID 83 (I): -1.943 -0.047 -1.814 -0.010 0.807 0.878 RESID 84 (I): -2.646 -0.160 -1.009 0.147 1.268 -0.051 RESID 85 (V): -2.590 0.090 1.927 -1.450 -0.636 -0.384 RESID 86 (S): 1.429 -0.362 -0.467 1.516 -1.324 0.572 RESID 87 (Q): 0.097 0.129 -0.289 -0.067 0.086 -0.104 RESID 88 (D): 0.309 -0.113 -0.391 0.496 -0.872 0.857 RESID 89 (E): -0.291 -0.093 0.952 0.321 -0.248 -0.134 RESID 90 (E): 0.465 0.202 0.045 -0.297 -0.287 0.269 RESID 91 (A): 0.481 -0.085 2.434 0.007 -0.299 0.122 RESID 92 (L): -0.183 0.114 -1.428 -0.116 0.523 0.473 RESID 93 (R): 1.703 -0.083 0.253 0.065 0.066 -0.301 RESID 94 (K): -2.201 -0.013 0.407 -0.525 0.299 0.427 RESID 95 (G): 1.302 ----- -0.435 0.452 ----- 0.551 RESID 96 (Y): -2.128 -0.059 -1.065 0.109 0.073 0.473 RESID 97 (E): 0.901 0.107 -0.026 0.448 0.214 0.042 RESID 98 (D): -3.072 -0.011 -0.228 0.028 1.003 0.417 RESID 99 (K): -1.769 -0.111 -0.586 -0.488 -0.400 0.080 RESID 100 (K): -0.241 -0.158 1.141 -0.843 -0.624 0.477 RESID 101 (K): 0.542 0.112 0.161 -0.139 -0.017 0.262 RESID 102 (K): 1.154 0.084 -0.057 -0.051 0.046 -0.076 RESID 103 (G): -0.428 ----- 0.532 0.159 ----- 0.416 RESID 104 (Y): 0.486 -0.099 0.268 -0.362 -1.090 -0.467 RESID 105 (D): -2.743 0.197 -0.421 -0.734 1.193 -0.407 RESID 106 (V): -1.202 0.487 -1.730 -1.274 1.083 0.053 RESID 107 (Y): -0.998 0.120 -0.156 -0.554 -0.532 -0.014 RESID 108 (T): -3.296 0.063 0.364 -0.466 0.088 0.441 RESID 109 (S): -4.651 0.130 -2.143 0.864 1.092 0.062 RESID 110 (R): -5.799 1.004 0.093 -3.321 1.009 -0.027 RESID 111 (N): 0.334 -0.116 -0.319 -1.493 1.423 -0.186 RESID 112 (E): 0.381 -0.113 -1.034 0.198 1.098 0.813 RESID 113 (D): 1.894 0.011 0.061 0.573 0.613 -0.071 RESID 114 (E): 0.016 -0.056 0.106 0.423 1.737 0.833 RESID 115 (A): -1.571 0.087 -0.167 -0.293 1.560 0.155 RESID 116 (K): -0.697 -0.362 -0.429 1.431 0.434 0.296 RESID 117 (K): -0.989 -0.084 0.357 0.757 0.322 -0.047 RESID 118 (K): -1.289 0.096 -1.005 -1.075 -0.898 0.267 RESID 119 (L): 0.209 -0.143 -0.734 0.060 0.248 0.433 RESID 120 (K): -0.292 0.062 -0.407 0.886 -0.226 0.336 RESID 121 (E): -1.433 -0.269 -0.097 0.318 -0.087 -0.158 RESID 122 (A): -0.170 -0.135 0.230 0.250 -0.098 0.764 RESID 123 (L): -0.403 -0.315 0.566 0.690 -0.958 0.265 RESID 124 (E): 1.622 0.051 0.798 0.136 -0.039 0.302 RESID 125 (K): 2.097 0.019 -0.512 0.300 0.408 0.745 RESID 126 (S): 1.828 -0.131 -0.736 0.898 -0.518 0.114 RESID 127 (G): -1.032 ----- -0.562 0.102 ----- 0.278 RESID 128 (S): -3.076 0.115 1.142 -1.580 0.209 0.028 RESID 129 (L): -1.322 0.125 1.436 0.667 -1.414 0.277 RESID 130 (E): -3.865 -0.180 0.694 0.047 -0.461 0.276 RESID 131 (H): ----- -0.359 0.008 0.655 -1.624 ----- RESID 132 (H): 9.638 -0.228 4.770 2.152 -0.285 -0.377 DATA CS_STAT_INFO N RMS: 2.061 ppm Count: 124 Average Difference: 0.254 +/- 2.053 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 140 Average Difference: -0.020 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 131 Average Difference: 0.151 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 0.793 ppm Count: 131 Average Difference: -0.058 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 122 Average Difference: -0.136 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 124 Average Difference: -0.181 +/- 0.381 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 105.192 4.150 RESID 2 (G): C 172.736 172.736 171.707 1.029 RESID 2 (G): CA 45.656 45.656 45.558 0.098 RESID 2 (G): H 8.632 8.632 8.031 0.601 RESID 3 (V): N 123.457 123.457 120.090 3.367 RESID 3 (V): HA 4.981 4.981 4.499 0.482 RESID 3 (V): C 173.780 173.780 174.493 -0.713 RESID 3 (V): CA 60.350 60.350 61.927 -1.577 RESID 3 (V): CB 36.113 36.113 35.631 0.482 RESID 3 (V): H 7.516 7.516 7.873 -0.357 RESID 4 (V): N 125.375 125.375 127.515 -2.140 RESID 4 (V): HA 4.531 4.531 4.598 -0.067 RESID 4 (V): C 173.185 173.185 174.970 -1.785 RESID 4 (V): CA 60.501 60.501 61.142 -0.642 RESID 4 (V): CB 33.795 33.795 32.942 0.853 RESID 4 (V): H 8.810 8.810 8.503 0.307 RESID 5 (I): N 127.180 127.180 129.205 -2.025 RESID 5 (I): HA 4.869 4.869 4.599 0.270 RESID 5 (I): C 174.303 174.303 174.881 -0.578 RESID 5 (I): CA 59.410 59.410 59.920 -0.510 RESID 5 (I): CB 38.643 38.643 38.010 0.633 RESID 5 (I): H 8.800 8.800 9.030 -0.230 RESID 6 (L): N 129.025 129.025 129.063 -0.038 RESID 6 (L): HA 5.013 5.013 4.656 0.357 RESID 6 (L): C 174.847 174.847 176.067 -1.220 RESID 6 (L): CA 53.468 53.468 54.031 -0.563 RESID 6 (L): CB 44.293 44.293 41.819 2.474 RESID 6 (L): H 9.424 9.424 8.941 0.483 RESID 7 (V): N 123.364 123.364 126.140 -2.776 RESID 7 (V): HA 4.657 4.657 4.631 0.026 RESID 7 (V): C 174.210 174.210 175.425 -1.215 RESID 7 (V): CA 60.827 60.827 61.353 -0.526 RESID 7 (V): CB 32.253 32.253 32.400 -0.147 RESID 7 (V): H 8.653 8.653 8.970 -0.317 RESID 8 (L): N 130.560 130.560 131.737 -1.177 RESID 8 (L): HA 5.296 5.296 5.046 0.250 RESID 8 (L): C 175.744 175.744 176.862 -1.118 RESID 8 (L): CA 53.886 53.886 54.354 -0.468 RESID 8 (L): CB 42.496 42.496 40.837 1.659 RESID 8 (L): H 9.069 9.069 8.746 0.323 RESID 9 (T): N 112.810 112.810 114.781 -1.971 RESID 9 (T): HA 4.959 4.959 4.898 0.061 RESID 9 (T): C 174.213 174.213 175.630 -1.417 RESID 9 (T): CA 59.948 59.948 59.595 0.353 RESID 9 (T): CB 70.756 70.756 71.888 -1.132 RESID 9 (T): H 8.028 8.028 8.688 -0.660 RESID 10 (G): N 107.740 107.740 107.620 0.120 RESID 10 (G): C 173.064 173.064 173.280 -0.216 RESID 10 (G): CA 45.430 45.430 45.689 -0.259 RESID 10 (G): H 7.827 7.827 8.811 -0.984 RESID 11 (D): N 119.119 119.119 117.227 1.892 RESID 11 (D): HA 4.853 4.853 4.676 0.177 RESID 11 (D): C 176.118 176.118 175.167 0.951 RESID 11 (D): CA 52.972 52.972 53.033 -0.062 RESID 11 (D): CB 43.241 43.241 42.992 0.249 RESID 11 (D): H 7.642 7.642 7.324 0.318 RESID 12 (E): HA 4.100 4.100 4.090 0.010 RESID 12 (E): C 178.508 178.508 178.255 0.253 RESID 12 (E): CA 58.464 58.464 58.692 -0.228 RESID 12 (E): CB 29.333 29.333 29.743 -0.410 RESID 13 (R): N 121.589 121.589 119.034 2.555 RESID 13 (R): HA 4.137 4.137 4.172 -0.035 RESID 13 (R): C 179.625 179.625 178.435 1.190 RESID 13 (R): CA 59.418 59.418 59.201 0.217 RESID 13 (R): CB 29.355 29.355 30.103 -0.748 RESID 13 (R): H 8.593 8.593 8.311 0.282 RESID 14 (I): N 119.911 119.911 119.748 0.163 RESID 14 (I): HA 3.650 3.650 3.797 -0.147 RESID 14 (I): C 177.727 177.727 177.468 0.259 RESID 14 (I): CA 65.158 65.158 64.746 0.412 RESID 14 (I): CB 37.339 37.339 37.602 -0.263 RESID 14 (I): H 7.823 7.823 7.737 0.086 RESID 15 (A): N 121.015 121.015 120.650 0.365 RESID 15 (A): HA 3.719 3.719 3.753 -0.034 RESID 15 (A): C 178.994 178.994 179.065 -0.071 RESID 15 (A): CA 55.890 55.890 54.788 1.102 RESID 15 (A): CB 17.851 17.851 17.618 0.233 RESID 15 (A): H 7.610 7.610 7.652 -0.042 RESID 16 (E): N 117.655 117.655 119.108 -1.453 RESID 16 (E): HA 4.134 4.134 3.824 0.310 RESID 16 (E): C 178.517 178.517 178.606 -0.089 RESID 16 (E): CA 58.279 58.279 59.514 -1.235 RESID 16 (E): CB 29.222 29.222 29.412 -0.190 RESID 16 (E): H 7.808 7.808 7.923 -0.115 RESID 17 (E): N 119.648 119.648 118.949 0.699 RESID 17 (E): HA 4.054 4.054 4.051 0.003 RESID 17 (E): C 180.213 180.213 179.477 0.736 RESID 17 (E): CA 59.234 59.234 58.887 0.347 RESID 17 (E): CB 29.152 29.152 29.247 -0.095 RESID 17 (E): H 8.002 8.002 7.608 0.394 RESID 18 (L): N 119.118 119.118 119.542 -0.424 RESID 18 (L): HA 4.100 4.100 4.053 0.047 RESID 18 (L): C 178.233 178.233 178.673 -0.440 RESID 18 (L): CA 57.806 57.806 57.851 -0.045 RESID 18 (L): CB 40.871 40.871 41.582 -0.711 RESID 18 (L): H 8.554 8.554 7.638 0.916 RESID 19 (R): N 122.158 122.158 119.684 2.474 RESID 19 (R): HA 3.815 3.815 4.163 -0.348 RESID 19 (R): C 178.686 178.686 178.509 0.177 RESID 19 (R): CA 60.916 60.916 59.407 1.510 RESID 19 (R): CB 29.339 29.339 29.769 -0.430 RESID 19 (R): H 8.274 8.274 7.814 0.460 RESID 20 (K): N 118.130 118.130 118.363 -0.233 RESID 20 (K): HA 3.935 3.935 4.015 -0.080 RESID 20 (K): C 179.078 179.078 178.996 0.082 RESID 20 (K): CA 59.753 59.753 59.758 -0.005 RESID 20 (K): CB 32.440 32.440 32.118 0.322 RESID 20 (K): H 7.977 7.977 8.137 -0.160 RESID 21 (E): N 120.451 120.451 119.261 1.190 RESID 21 (E): HA 4.055 4.055 4.143 -0.088 RESID 21 (E): C 178.995 178.995 179.067 -0.072 RESID 21 (E): CA 59.103 59.103 58.944 0.159 RESID 21 (E): CB 29.163 29.163 29.070 0.093 RESID 21 (E): H 7.813 7.813 7.601 0.212 RESID 22 (V): N 119.654 119.654 119.855 -0.201 RESID 22 (V): HA 3.440 3.440 3.579 -0.139 RESID 22 (V): C 176.428 176.428 178.174 -1.746 RESID 22 (V): CA 67.121 67.121 67.505 -0.384 RESID 22 (V): CB 31.452 31.452 31.648 -0.195 RESID 22 (V): H 8.146 8.146 8.092 0.054 RESID 23 (Q): N 116.884 116.884 118.330 -1.446 RESID 23 (Q): HA 3.952 3.952 4.230 -0.278 RESID 23 (Q): C 177.429 177.429 178.294 -0.865 RESID 23 (Q): CA 58.767 58.767 58.582 0.185 RESID 23 (Q): CB 28.551 28.551 28.624 -0.073 RESID 23 (Q): H 7.588 7.588 7.570 0.018 RESID 24 (K): N 116.529 116.529 116.895 -0.366 RESID 24 (K): HA 3.996 3.996 4.209 -0.213 RESID 24 (K): C 177.508 177.508 177.945 -0.437 RESID 24 (K): CA 58.414 58.414 57.846 0.568 RESID 24 (K): CB 32.917 32.917 32.343 0.574 RESID 24 (K): H 7.544 7.544 7.824 -0.280 RESID 25 (H): N 119.657 119.657 117.979 1.678 RESID 25 (H): HA 4.253 4.253 4.460 -0.207 RESID 25 (H): C 175.915 175.915 174.886 1.029 RESID 25 (H): CA 59.442 59.442 58.595 0.847 RESID 25 (H): CB 31.870 31.870 31.699 0.171 RESID 25 (H): H 7.809 7.809 7.943 -0.134 RESID 26 (D): N 113.221 113.221 118.099 -4.878 RESID 26 (D): HA 4.735 4.735 4.934 -0.199 RESID 26 (D): C 173.856 173.856 174.402 -0.546 RESID 26 (D): CA 51.670 51.670 51.834 -0.164 RESID 26 (D): CB 42.366 42.366 42.846 -0.480 RESID 26 (D): H 8.358 8.358 8.328 0.030 RESID 27 (P): HA 4.566 4.566 4.594 -0.028 RESID 27 (P): C 176.845 176.845 176.445 0.400 RESID 27 (P): CA 63.877 63.877 63.581 0.296 RESID 27 (P): CB 32.285 32.285 31.862 0.423 RESID 28 (N): N 115.529 115.529 114.812 0.717 RESID 28 (N): HA 4.672 4.672 4.791 -0.119 RESID 28 (N): C 175.632 175.632 175.296 0.336 RESID 28 (N): CA 53.815 53.815 53.279 0.536 RESID 28 (N): CB 39.094 39.094 40.130 -1.036 RESID 28 (N): H 8.570 8.570 8.097 0.473 RESID 29 (V): N 121.867 121.867 122.543 -0.676 RESID 29 (V): HA 3.884 3.884 3.907 -0.023 RESID 29 (V): C 175.085 175.085 175.868 -0.783 RESID 29 (V): CA 63.175 63.175 63.431 -0.256 RESID 29 (V): CB 31.998 31.998 31.924 0.074 RESID 29 (V): H 7.465 7.465 7.424 0.041 RESID 30 (K): N 130.242 130.242 127.694 2.548 RESID 30 (K): HA 4.434 4.434 4.264 0.170 RESID 30 (K): C 175.093 175.093 175.984 -0.891 RESID 30 (K): CA 55.373 55.373 56.656 -1.283 RESID 30 (K): CB 32.427 32.427 33.378 -0.951 RESID 30 (K): H 9.036 9.036 8.004 1.032 RESID 31 (T): N 113.173 113.173 113.910 -0.737 RESID 31 (T): HA 5.688 5.688 5.371 0.317 RESID 31 (T): C 174.708 174.708 173.375 1.333 RESID 31 (T): CA 58.537 58.537 59.654 -1.117 RESID 31 (T): CB 71.419 71.419 70.905 0.514 RESID 31 (T): H 8.185 8.185 8.219 -0.034 RESID 32 (V): N 122.168 122.168 125.007 -2.839 RESID 32 (V): HA 4.895 4.895 4.628 0.267 RESID 32 (V): C 173.388 173.388 174.272 -0.884 RESID 32 (V): CA 58.733 58.733 58.626 0.107 RESID 32 (V): CB 33.904 33.904 33.953 -0.049 RESID 32 (V): H 8.968 8.968 8.364 0.604 RESID 33 (P): HA 4.974 4.974 4.857 0.117 RESID 33 (P): C 177.848 177.848 178.042 -0.194 RESID 33 (P): CA 62.342 62.342 62.968 -0.626 RESID 33 (P): CB 33.021 33.021 32.329 0.692 RESID 34 (T): N 114.266 114.266 111.364 2.902 RESID 34 (T): HA 4.118 4.118 4.253 -0.135 RESID 34 (T): C 176.879 176.879 176.740 0.139 RESID 34 (T): CA 64.607 64.607 65.052 -0.445 RESID 34 (T): CB 68.311 68.311 68.801 -0.490 RESID 34 (T): H 9.033 9.033 8.564 0.469 RESID 35 (K): HA 4.245 4.245 4.066 0.179 RESID 35 (K): C 176.639 176.639 177.982 -1.343 RESID 35 (K): CA 58.134 58.134 59.183 -1.049 RESID 35 (K): CB 32.303 32.303 32.352 -0.049 RESID 36 (D): N 120.993 120.993 119.207 1.786 RESID 36 (D): HA 5.015 5.015 4.810 0.205 RESID 36 (D): C 176.202 176.202 175.710 0.492 RESID 36 (D): CA 53.436 53.436 54.086 -0.650 RESID 36 (D): CB 41.110 41.110 39.286 1.824 RESID 36 (D): H 7.726 7.726 7.901 -0.175 RESID 37 (K): HA 3.988 3.988 3.921 0.067 RESID 37 (K): C 177.948 177.948 178.081 -0.133 RESID 37 (K): CA 59.308 59.308 60.015 -0.707 RESID 37 (K): CB 32.848 32.848 32.638 0.210 RESID 38 (E): N 119.141 119.141 118.750 0.391 RESID 38 (E): HA 4.250 4.250 4.127 0.123 RESID 38 (E): C 178.054 178.054 178.685 -0.631 RESID 38 (E): CA 58.502 58.502 59.367 -0.865 RESID 38 (E): CB 29.207 29.207 28.788 0.419 RESID 38 (E): H 8.883 8.883 8.585 0.298 RESID 39 (K): N 118.440 118.440 118.288 0.152 RESID 39 (K): HA 4.507 4.507 4.336 0.171 RESID 39 (K): C 177.126 177.126 178.875 -1.749 RESID 39 (K): CA 56.307 56.307 58.102 -1.794 RESID 39 (K): CB 32.424 32.424 31.522 0.902 RESID 39 (K): H 8.064 8.064 8.260 -0.196 RESID 40 (V): N 118.130 118.130 121.456 -3.326 RESID 40 (V): HA 3.395 3.395 3.527 -0.132 RESID 40 (V): C 176.934 176.934 177.629 -0.695 RESID 40 (V): CA 67.621 67.621 67.198 0.423 RESID 40 (V): CB 31.655 31.655 31.169 0.485 RESID 40 (V): H 7.308 7.308 7.857 -0.549 RESID 41 (K): N 118.555 118.555 118.830 -0.275 RESID 41 (K): HA 3.643 3.643 3.838 -0.195 RESID 41 (K): C 178.363 178.363 178.787 -0.424 RESID 41 (K): CA 61.287 61.287 59.465 1.822 RESID 41 (K): CB 31.454 31.454 31.887 -0.433 RESID 41 (K): H 8.150 8.150 7.592 0.558 RESID 42 (E): N 119.454 119.454 118.738 0.716 RESID 42 (E): HA 4.098 4.098 4.060 0.038 RESID 42 (E): C 179.552 179.552 179.208 0.344 RESID 42 (E): CA 59.256 59.256 59.525 -0.269 RESID 42 (E): CB 29.594 29.594 29.206 0.388 RESID 42 (E): H 8.067 8.067 7.895 0.172 RESID 43 (E): N 118.427 118.427 118.882 -0.455 RESID 43 (E): HA 4.295 4.295 4.192 0.103 RESID 43 (E): C 180.076 180.076 179.324 0.752 RESID 43 (E): CA 58.455 58.455 58.076 0.379 RESID 43 (E): CB 28.645 28.645 29.195 -0.550 RESID 43 (E): H 8.189 8.189 8.018 0.171 RESID 44 (I): N 122.905 122.905 121.730 1.175 RESID 44 (I): HA 3.635 3.635 3.613 0.022 RESID 44 (I): C 176.828 176.828 177.472 -0.644 RESID 44 (I): CA 66.397 66.397 66.251 0.146 RESID 44 (I): CB 37.539 37.539 37.901 -0.361 RESID 44 (I): H 8.734 8.734 8.365 0.369 RESID 45 (E): N 120.098 120.098 119.646 0.452 RESID 45 (E): HA 4.139 4.139 3.941 0.198 RESID 45 (E): C 178.930 178.930 178.619 0.311 RESID 45 (E): CA 59.489 59.489 59.453 0.036 RESID 45 (E): CB 29.148 29.148 29.601 -0.453 RESID 45 (E): H 8.099 8.099 7.808 0.291 RESID 46 (K): N 118.360 118.360 119.526 -1.166 RESID 46 (K): HA 4.009 4.009 4.025 -0.016 RESID 46 (K): C 178.775 178.775 178.623 0.152 RESID 46 (K): CA 59.902 59.902 59.402 0.500 RESID 46 (K): CB 32.702 32.702 32.422 0.279 RESID 46 (K): H 7.854 7.854 7.871 -0.017 RESID 47 (A): N 122.551 122.551 122.021 0.530 RESID 47 (A): HA 4.128 4.128 4.006 0.122 RESID 47 (A): C 180.095 180.095 179.804 0.291 RESID 47 (A): CA 55.403 55.403 55.224 0.179 RESID 47 (A): CB 17.705 17.705 18.568 -0.863 RESID 47 (A): H 8.135 8.135 7.822 0.313 RESID 48 (R): N 118.945 118.945 117.523 1.422 RESID 48 (R): HA 4.057 4.057 4.241 -0.184 RESID 48 (R): C 179.960 179.960 178.576 1.384 RESID 48 (R): CA 59.287 59.287 58.405 0.882 RESID 48 (R): CB 29.452 29.452 29.752 -0.299 RESID 48 (R): H 8.655 8.655 7.992 0.663 RESID 49 (K): N 119.557 119.557 119.683 -0.126 RESID 49 (K): HA 4.057 4.057 4.148 -0.091 RESID 49 (K): C 178.288 178.288 178.271 0.017 RESID 49 (K): CA 58.970 58.970 58.468 0.502 RESID 49 (K): CB 32.653 32.653 32.138 0.515 RESID 49 (K): H 8.058 8.058 7.619 0.439 RESID 50 (Q): N 115.215 115.215 115.242 -0.027 RESID 50 (Q): HA 4.377 4.377 4.422 -0.045 RESID 50 (Q): C 176.439 176.439 176.481 -0.042 RESID 50 (Q): CA 55.973 55.973 54.910 1.062 RESID 50 (Q): CB 29.808 29.808 29.364 0.444 RESID 50 (Q): H 7.938 7.938 7.595 0.343 RESID 51 (G): N 109.413 109.413 108.603 0.810 RESID 51 (G): C 174.570 174.570 174.000 0.570 RESID 51 (G): CA 46.595 46.595 45.532 1.063 RESID 51 (G): H 8.070 8.070 7.723 0.347 RESID 52 (R): N 119.414 119.414 119.061 0.353 RESID 52 (R): HA 4.902 4.902 4.884 0.018 RESID 52 (R): C 173.093 173.093 173.887 -0.794 RESID 52 (R): CA 52.977 52.977 52.473 0.504 RESID 52 (R): CB 32.410 32.410 31.657 0.753 RESID 52 (R): H 7.950 7.950 7.955 -0.005 RESID 53 (P): HA 5.074 5.074 5.027 0.047 RESID 53 (P): C 174.179 174.179 175.736 -1.557 RESID 53 (P): CA 61.977 61.977 62.252 -0.275 RESID 53 (P): CB 32.534 32.534 33.044 -0.510 RESID 54 (I): N 115.161 115.161 118.885 -3.724 RESID 54 (I): HA 4.958 4.958 4.586 0.372 RESID 54 (I): C 172.097 172.097 173.406 -1.309 RESID 54 (I): CA 58.773 58.773 60.102 -1.329 RESID 54 (I): CB 41.735 41.735 41.635 0.100 RESID 54 (I): H 7.718 7.718 8.399 -0.681 RESID 55 (V): N 126.019 126.019 129.897 -3.878 RESID 55 (V): HA 4.880 4.880 4.478 0.402 RESID 55 (V): C 173.844 173.844 174.814 -0.970 RESID 55 (V): CA 60.293 60.293 61.253 -0.960 RESID 55 (V): CB 33.268 33.268 31.564 1.704 RESID 55 (V): H 8.352 8.352 8.829 -0.477 RESID 56 (V): N 127.584 127.584 128.081 -0.497 RESID 56 (V): HA 4.441 4.441 4.264 0.177 RESID 56 (V): C 173.968 173.968 174.753 -0.785 RESID 56 (V): CA 60.543 60.543 61.925 -1.382 RESID 56 (V): CB 34.380 34.380 32.908 1.472 RESID 56 (V): H 9.291 9.291 8.642 0.649 RESID 57 (F): N 125.432 125.432 125.803 -0.371 RESID 57 (F): HA 4.930 4.930 5.176 -0.246 RESID 57 (F): C 174.987 174.987 174.949 0.038 RESID 57 (F): CA 58.208 58.208 56.367 1.841 RESID 57 (F): CB 39.886 39.886 40.062 -0.176 RESID 57 (F): H 8.585 8.585 8.807 -0.222 RESID 58 (V): N 123.763 123.763 121.713 2.050 RESID 58 (V): HA 4.202 4.202 4.445 -0.243 RESID 58 (V): C 174.791 174.791 175.254 -0.463 RESID 58 (V): CA 60.881 60.881 60.267 0.614 RESID 58 (V): CB 34.712 34.712 35.649 -0.937 RESID 58 (V): H 9.008 9.008 8.930 0.078 RESID 59 (R): N 127.924 127.924 123.114 4.810 RESID 59 (R): HA 4.582 4.582 5.119 -0.537 RESID 59 (R): C 177.755 177.755 178.455 -0.700 RESID 59 (R): CA 56.538 56.538 55.834 0.703 RESID 59 (R): CB 30.513 30.513 31.321 -0.808 RESID 59 (R): H 8.820 8.820 8.539 0.281 RESID 60 (G): N 110.441 110.441 110.065 0.376 RESID 60 (G): C 174.818 174.818 175.170 -0.352 RESID 60 (G): CA 46.988 46.988 46.724 0.265 RESID 60 (G): H 8.200 8.200 8.438 -0.238 RESID 61 (G): N 109.411 109.411 106.769 2.642 RESID 61 (G): C 174.550 174.550 174.445 0.105 RESID 61 (G): CA 45.431 45.431 44.749 0.681 RESID 61 (G): H 7.995 7.995 8.515 -0.520 RESID 62 (D): N 122.920 122.920 120.491 2.429 RESID 62 (D): HA 5.021 5.021 4.957 0.064 RESID 62 (D): C 176.247 176.247 175.791 0.456 RESID 62 (D): CA 52.527 52.527 53.207 -0.680 RESID 62 (D): CB 39.815 39.815 42.080 -2.265 RESID 62 (D): H 8.090 8.090 7.567 0.523 RESID 63 (D): N 121.058 121.058 120.796 0.262 RESID 63 (D): HA 4.266 4.266 4.305 -0.039 RESID 63 (D): C 178.418 178.418 177.616 0.802 RESID 63 (D): CA 57.341 57.341 57.321 0.020 RESID 63 (D): CB 41.572 41.572 41.216 0.356 RESID 63 (D): H 8.023 8.023 8.031 -0.008 RESID 64 (E): N 119.564 119.564 118.719 0.845 RESID 64 (E): HA 4.051 4.051 3.936 0.115 RESID 64 (E): C 178.321 178.321 178.717 -0.396 RESID 64 (E): CA 59.382 59.382 59.740 -0.358 RESID 64 (E): CB 29.044 29.044 29.207 -0.163 RESID 64 (E): H 8.760 8.760 8.813 -0.053 RESID 65 (R): N 119.839 119.839 119.904 -0.065 RESID 65 (R): HA 4.196 4.196 4.009 0.187 RESID 65 (R): C 178.305 178.305 178.222 0.083 RESID 65 (R): CA 59.052 59.052 59.178 -0.126 RESID 65 (R): CB 30.637 30.637 29.953 0.684 RESID 65 (R): H 7.643 7.643 7.739 -0.096 RESID 66 (A): N 118.984 118.984 121.803 -2.819 RESID 66 (A): HA 3.866 3.866 3.951 -0.085 RESID 66 (A): C 178.638 178.638 179.463 -0.825 RESID 66 (A): CA 55.466 55.466 55.475 -0.009 RESID 66 (A): CB 18.361 18.361 18.548 -0.187 RESID 66 (A): H 7.782 7.782 7.684 0.098 RESID 67 (K): N 117.711 117.711 117.088 0.623 RESID 67 (K): HA 4.019 4.019 4.039 -0.020 RESID 67 (K): C 178.363 178.363 179.089 -0.726 RESID 67 (K): CA 59.573 59.573 59.421 0.152 RESID 67 (K): CB 32.224 32.224 32.058 0.166 RESID 67 (K): H 8.010 8.010 7.838 0.172 RESID 68 (D): N 119.581 119.581 121.208 -1.627 RESID 68 (D): HA 4.414 4.414 4.528 -0.114 RESID 68 (D): C 179.235 179.235 178.571 0.664 RESID 68 (D): CA 57.494 57.494 57.870 -0.376 RESID 68 (D): CB 41.387 41.387 41.118 0.269 RESID 68 (D): H 7.999 7.999 7.732 0.267 RESID 69 (I): N 119.307 119.307 120.352 -1.045 RESID 69 (I): HA 3.593 3.593 3.775 -0.182 RESID 69 (I): C 176.927 176.927 177.753 -0.826 RESID 69 (I): CA 65.226 65.226 64.814 0.412 RESID 69 (I): CB 37.863 37.863 37.728 0.135 RESID 69 (I): H 8.283 8.283 8.171 0.112 RESID 70 (A): N 121.395 121.395 122.220 -0.825 RESID 70 (A): HA 3.732 3.732 3.702 0.030 RESID 70 (A): C 178.770 178.770 178.965 -0.195 RESID 70 (A): CA 55.541 55.541 55.107 0.434 RESID 70 (A): CB 18.144 18.144 17.392 0.752 RESID 70 (A): H 8.200 8.200 8.144 0.056 RESID 71 (E): N 116.210 116.210 120.024 -3.814 RESID 71 (E): HA 4.146 4.146 4.195 -0.049 RESID 71 (E): C 179.215 179.215 178.785 0.430 RESID 71 (E): CA 59.433 59.433 59.234 0.198 RESID 71 (E): CB 29.584 29.584 29.822 -0.238 RESID 71 (E): H 8.402 8.402 7.843 0.559 RESID 72 (Y): N 121.372 121.372 120.626 0.746 RESID 72 (Y): HA 4.202 4.202 4.175 0.027 RESID 72 (Y): C 176.699 176.699 177.126 -0.427 RESID 72 (Y): CA 61.306 61.306 61.135 0.171 RESID 72 (Y): CB 38.239 38.239 38.388 -0.149 RESID 72 (Y): H 8.031 8.031 7.947 0.084 RESID 73 (A): N 119.994 119.994 120.416 -0.422 RESID 73 (A): HA 3.611 3.611 3.749 -0.138 RESID 73 (A): C 178.786 178.786 179.443 -0.657 RESID 73 (A): CA 55.171 55.171 55.084 0.087 RESID 73 (A): CB 18.501 18.501 17.974 0.527 RESID 73 (A): H 8.588 8.588 8.249 0.339 RESID 74 (Q): N 116.775 116.775 118.688 -1.913 RESID 74 (Q): HA 4.307 4.307 4.049 0.258 RESID 74 (Q): C 180.672 180.672 177.964 2.708 RESID 74 (Q): CA 59.176 59.176 58.474 0.702 RESID 74 (Q): CB 29.197 29.197 28.881 0.316 RESID 74 (Q): H 8.382 8.382 7.999 0.383 RESID 75 (K): N 122.969 122.969 119.202 3.767 RESID 75 (K): HA 4.056 4.056 4.057 -0.001 RESID 75 (K): C 178.547 178.547 178.619 -0.072 RESID 75 (K): CA 59.227 59.227 58.722 0.505 RESID 75 (K): CB 31.763 31.763 32.283 -0.520 RESID 75 (K): H 8.248 8.248 7.511 0.737 RESID 76 (E): N 117.058 117.058 115.034 2.024 RESID 76 (E): HA 4.095 4.095 4.177 -0.082 RESID 76 (E): C 176.070 176.070 176.543 -0.473 RESID 76 (E): CA 55.858 55.858 55.922 -0.064 RESID 76 (E): CB 29.798 29.798 29.682 0.116 RESID 76 (E): H 7.522 7.522 7.572 -0.050 RESID 77 (G): N 106.537 106.537 107.366 -0.829 RESID 77 (G): C 174.570 174.570 174.246 0.324 RESID 77 (G): CA 45.479 45.479 45.487 -0.008 RESID 77 (G): H 7.797 7.797 7.565 0.232 RESID 78 (L): N 121.257 121.257 118.399 2.858 RESID 78 (L): HA 4.406 4.406 4.601 -0.195 RESID 78 (L): C 176.139 176.139 176.470 -0.331 RESID 78 (L): CA 54.304 54.304 52.997 1.307 RESID 78 (L): CB 42.112 42.112 44.261 -2.149 RESID 78 (L): H 8.008 8.008 7.655 0.353 RESID 79 (R): N 121.135 121.135 121.665 -0.530 RESID 79 (R): HA 4.404 4.404 4.335 0.069 RESID 79 (R): C 174.598 174.598 175.563 -0.965 RESID 79 (R): CA 55.884 55.884 55.102 0.782 RESID 79 (R): CB 31.367 31.367 29.583 1.784 RESID 79 (R): H 8.062 8.062 8.086 -0.024 RESID 80 (V): N 123.517 123.517 126.490 -2.973 RESID 80 (V): HA 4.765 4.765 4.493 0.272 RESID 80 (V): C 175.373 175.373 174.840 0.533 RESID 80 (V): CA 61.637 61.637 61.939 -0.302 RESID 80 (V): CB 34.003 34.003 32.554 1.449 RESID 80 (V): H 8.377 8.377 8.549 -0.172 RESID 81 (I): N 129.083 129.083 130.001 -0.918 RESID 81 (I): HA 4.883 4.883 5.036 -0.153 RESID 81 (I): C 173.899 173.899 174.910 -1.011 RESID 81 (I): CA 59.726 59.726 59.329 0.397 RESID 81 (I): CB 41.082 41.082 39.739 1.343 RESID 81 (I): H 8.812 8.812 8.751 0.061 RESID 82 (V): N 126.531 126.531 129.211 -2.680 RESID 82 (V): HA 4.987 4.987 4.661 0.326 RESID 82 (V): C 174.164 174.164 175.022 -0.858 RESID 82 (V): CA 60.324 60.324 61.671 -1.347 RESID 82 (V): CB 34.417 34.417 32.562 1.855 RESID 82 (V): H 9.085 9.085 8.574 0.511 RESID 83 (I): N 127.143 127.143 129.273 -2.130 RESID 83 (I): HA 4.904 4.904 5.013 -0.109 RESID 83 (I): C 174.044 174.044 175.416 -1.372 RESID 83 (I): CA 60.016 60.016 60.309 -0.293 RESID 83 (I): CB 39.816 39.816 39.114 0.702 RESID 83 (I): H 9.391 9.391 8.576 0.815 RESID 84 (I): N 126.750 126.750 128.419 -1.669 RESID 84 (I): HA 4.446 4.446 4.829 -0.383 RESID 84 (I): C 174.788 174.788 175.861 -1.073 RESID 84 (I): CA 61.052 61.052 60.150 0.902 RESID 84 (I): CB 40.032 40.032 39.846 0.187 RESID 84 (I): H 8.714 8.714 8.799 -0.085 RESID 85 (V): N 127.160 127.160 129.053 -1.893 RESID 85 (V): HA 4.979 4.979 4.779 0.200 RESID 85 (V): C 176.539 176.539 174.446 2.093 RESID 85 (V): CA 60.062 60.062 61.225 -1.163 RESID 85 (V): CB 31.874 31.874 32.621 -0.747 RESID 85 (V): H 8.464 8.464 8.874 -0.410 RESID 86 (S): N 121.723 121.723 120.677 1.046 RESID 86 (S): HA 4.490 4.490 4.847 -0.357 RESID 86 (S): C 172.447 172.447 173.714 -1.267 RESID 86 (S): CA 58.131 58.131 57.119 1.012 RESID 86 (S): CB 64.121 64.121 65.830 -1.709 RESID 86 (S): H 8.725 8.725 7.951 0.774 RESID 87 (Q): N 121.657 121.657 122.334 -0.677 RESID 87 (Q): HA 4.569 4.569 4.205 0.364 RESID 87 (Q): C 175.732 175.732 175.886 -0.154 RESID 87 (Q): CA 56.426 56.426 57.083 -0.657 RESID 87 (Q): CB 29.119 29.119 29.249 -0.130 RESID 87 (Q): H 8.516 8.516 8.677 -0.161 RESID 88 (D): N 121.146 121.146 122.551 -1.405 RESID 88 (D): HA 4.700 4.700 4.681 0.019 RESID 88 (D): C 175.752 175.752 176.042 -0.290 RESID 88 (D): CA 53.079 53.079 54.395 -1.316 RESID 88 (D): CB 41.203 41.203 41.152 0.051 RESID 88 (D): H 8.459 8.459 7.725 0.734 RESID 89 (E): N 125.736 125.736 125.525 0.211 RESID 89 (E): HA 3.934 3.934 3.936 -0.002 RESID 89 (E): C 178.820 178.820 177.864 0.956 RESID 89 (E): CA 59.544 59.544 59.797 -0.253 RESID 89 (E): CB 29.627 29.627 30.038 -0.411 RESID 89 (E): H 8.840 8.840 8.646 0.194 RESID 90 (E): N 119.813 119.813 119.316 0.497 RESID 90 (E): HA 4.236 4.236 4.070 0.166 RESID 90 (E): C 178.385 178.385 178.262 0.123 RESID 90 (E): CA 58.807 58.807 59.350 -0.543 RESID 90 (E): CB 29.177 29.177 28.773 0.404 RESID 90 (E): H 8.300 8.300 8.783 -0.483 RESID 91 (A): N 123.211 123.211 122.263 0.948 RESID 91 (A): HA 4.131 4.131 4.207 -0.076 RESID 91 (A): C 181.895 181.895 179.642 2.253 RESID 91 (A): CA 54.700 54.700 54.537 0.163 RESID 91 (A): CB 17.881 17.881 18.153 -0.272 RESID 91 (A): H 7.670 7.670 8.011 -0.341 RESID 92 (L): N 118.903 118.903 119.229 -0.326 RESID 92 (L): HA 4.005 4.005 3.937 0.068 RESID 92 (L): C 177.951 177.951 179.075 -1.124 RESID 92 (L): CA 57.950 57.950 57.931 0.019 RESID 92 (L): CB 42.182 42.182 41.469 0.713 RESID 92 (L): H 8.190 8.190 8.006 0.184 RESID 93 (R): N 118.916 118.916 119.381 -0.465 RESID 93 (R): HA 4.098 4.098 4.019 0.079 RESID 93 (R): C 178.775 178.775 178.461 0.314 RESID 93 (R): CA 59.342 59.342 59.858 -0.515 RESID 93 (R): CB 30.145 30.145 30.153 -0.008 RESID 93 (R): H 7.868 7.868 8.243 -0.375 RESID 94 (K): N 118.989 118.989 119.013 -0.024 RESID 94 (K): HA 4.057 4.057 4.054 0.003 RESID 94 (K): C 179.270 179.270 179.027 0.243 RESID 94 (K): CA 59.235 59.235 59.611 -0.376 RESID 94 (K): CB 32.434 32.434 32.256 0.178 RESID 94 (K): H 8.236 8.236 7.745 0.491 RESID 95 (G): N 107.084 107.084 106.099 0.985 RESID 95 (G): C 175.285 175.285 176.184 -0.899 RESID 95 (G): CA 47.045 47.045 46.757 0.288 RESID 95 (G): H 8.296 8.296 8.108 0.188 RESID 96 (Y): N 121.591 121.591 123.567 -1.976 RESID 96 (Y): HA 4.046 4.046 4.180 -0.134 RESID 96 (Y): C 176.428 176.428 177.494 -1.066 RESID 96 (Y): CA 61.444 61.444 60.767 0.677 RESID 96 (Y): CB 38.590 38.590 38.594 -0.004 RESID 96 (Y): H 8.372 8.372 8.118 0.254 RESID 97 (E): N 117.883 117.883 118.056 -0.173 RESID 97 (E): HA 3.831 3.831 3.639 0.192 RESID 97 (E): C 178.775 178.775 178.474 0.301 RESID 97 (E): CA 59.249 59.249 59.327 -0.078 RESID 97 (E): CB 29.542 29.542 29.443 0.099 RESID 97 (E): H 8.205 8.205 7.850 0.355 RESID 98 (D): N 117.644 117.644 119.841 -2.197 RESID 98 (D): HA 4.345 4.345 4.334 0.011 RESID 98 (D): C 177.978 177.978 178.292 -0.314 RESID 98 (D): CA 57.113 57.113 57.197 -0.084 RESID 98 (D): CB 41.991 41.991 40.890 1.101 RESID 98 (D): H 8.139 8.139 8.113 0.026 RESID 99 (K): N 116.691 116.691 117.952 -1.261 RESID 99 (K): HA 4.024 4.024 4.211 -0.187 RESID 99 (K): C 178.061 178.061 178.905 -0.844 RESID 99 (K): CA 58.006 58.006 58.361 -0.355 RESID 99 (K): CB 32.376 32.376 32.595 -0.219 RESID 99 (K): H 7.886 7.886 7.487 0.399 RESID 100 (K): N 120.645 120.645 120.574 0.071 RESID 100 (K): HA 4.074 4.074 4.212 -0.138 RESID 100 (K): C 180.486 180.486 178.527 1.959 RESID 100 (K): CA 58.183 58.183 58.699 -0.516 RESID 100 (K): CB 31.366 31.366 31.981 -0.615 RESID 100 (K): H 8.395 8.395 7.640 0.755 RESID 101 (K): N 119.297 119.297 118.535 0.762 RESID 101 (K): HA 4.082 4.082 4.005 0.077 RESID 101 (K): C 177.669 177.669 178.323 -0.654 RESID 101 (K): CA 58.466 58.466 58.515 -0.049 RESID 101 (K): CB 32.245 32.245 32.413 -0.168 RESID 101 (K): H 7.713 7.713 7.937 -0.224 RESID 102 (K): N 116.847 116.847 116.541 0.306 RESID 102 (K): HA 4.093 4.093 4.117 -0.024 RESID 102 (K): C 176.357 176.357 176.227 0.130 RESID 102 (K): CA 55.789 55.789 55.732 0.057 RESID 102 (K): CB 32.003 32.003 32.260 -0.257 RESID 102 (K): H 7.124 7.124 7.256 -0.132 RESID 103 (G): N 105.781 105.781 106.394 -0.613 RESID 103 (G): C 174.378 174.378 174.254 0.124 RESID 103 (G): CA 45.054 45.054 44.939 0.115 RESID 103 (G): H 7.771 7.771 7.252 0.519 RESID 104 (Y): N 119.257 119.257 118.066 1.191 RESID 104 (Y): HA 4.938 4.938 4.634 0.304 RESID 104 (Y): C 175.223 175.223 175.250 -0.027 RESID 104 (Y): CA 54.451 54.451 55.022 -0.571 RESID 104 (Y): CB 37.745 37.745 40.423 -2.678 RESID 104 (Y): H 6.914 6.914 7.373 -0.459 RESID 105 (D): N 122.574 122.574 125.015 -2.441 RESID 105 (D): HA 4.781 4.781 4.707 0.074 RESID 105 (D): C 174.818 174.818 175.244 -0.426 RESID 105 (D): CA 54.215 54.215 55.299 -1.084 RESID 105 (D): CB 41.801 41.801 40.675 1.126 RESID 105 (D): H 8.223 8.223 8.711 -0.488 RESID 106 (V): N 121.990 121.990 122.856 -0.866 RESID 106 (V): HA 5.257 5.257 4.916 0.341 RESID 106 (V): C 173.835 173.835 175.601 -1.766 RESID 106 (V): CA 60.042 60.042 61.445 -1.403 RESID 106 (V): CB 34.379 34.379 33.363 1.016 RESID 106 (V): H 7.876 7.876 7.927 -0.051 RESID 107 (Y): N 125.444 125.444 126.751 -1.307 RESID 107 (Y): HA 5.007 5.007 4.857 0.150 RESID 107 (Y): C 174.765 174.765 174.923 -0.158 RESID 107 (Y): CA 56.065 56.065 56.602 -0.537 RESID 107 (Y): CB 41.889 41.889 42.145 -0.256 RESID 107 (Y): H 9.400 9.400 9.417 -0.017 RESID 108 (T): N 111.100 111.100 115.035 -3.935 RESID 108 (T): HA 5.212 5.212 5.151 0.061 RESID 108 (T): C 174.350 174.350 173.592 0.758 RESID 108 (T): CA 59.514 59.514 59.865 -0.351 RESID 108 (T): CB 70.911 70.911 70.543 0.368 RESID 108 (T): H 8.801 8.801 8.319 0.482 RESID 109 (S): N 114.650 114.650 118.953 -4.303 RESID 109 (S): HA 4.901 4.901 4.893 0.008 RESID 109 (S): C 172.399 172.399 174.893 -2.494 RESID 109 (S): CA 57.974 57.974 56.631 1.343 RESID 109 (S): CB 67.764 67.764 66.938 0.826 RESID 109 (S): H 8.565 8.565 8.413 0.152 RESID 110 (R): N 119.807 119.807 122.852 -3.045 RESID 110 (R): HA 5.009 5.009 4.400 0.609 RESID 110 (R): C 175.995 175.995 176.042 -0.047 RESID 110 (R): CA 56.009 56.009 56.801 -0.792 RESID 110 (R): CB 31.817 31.817 30.720 1.097 RESID 110 (R): H 8.948 8.948 9.006 -0.058 RESID 111 (N): N 110.690 110.690 112.948 -2.258 RESID 111 (N): HA 4.633 4.633 4.775 -0.142 RESID 111 (N): C 174.460 174.460 174.773 -0.313 RESID 111 (N): CA 51.370 51.370 52.455 -1.085 RESID 111 (N): CB 40.117 40.117 39.210 0.907 RESID 111 (N): H 7.426 7.426 7.628 -0.202 RESID 112 (E): N 119.451 119.451 119.282 0.169 RESID 112 (E): HA 3.808 3.808 3.973 -0.165 RESID 112 (E): C 176.445 176.445 177.470 -1.025 RESID 112 (E): CA 60.193 60.193 59.881 0.312 RESID 112 (E): CB 30.606 30.606 29.581 1.025 RESID 112 (E): H 9.529 9.529 8.702 0.827 RESID 113 (D): N 120.739 120.739 118.926 1.813 RESID 113 (D): HA 4.369 4.369 4.406 -0.037 RESID 113 (D): C 179.043 179.043 178.851 0.192 RESID 113 (D): CA 58.105 58.105 57.618 0.487 RESID 113 (D): CB 40.947 40.947 40.532 0.415 RESID 113 (D): H 8.256 8.256 8.360 -0.104 RESID 114 (E): N 119.817 119.817 120.248 -0.431 RESID 114 (E): HA 4.050 4.050 4.002 0.048 RESID 114 (E): C 178.770 178.770 178.790 -0.020 RESID 114 (E): CA 59.240 59.240 58.935 0.305 RESID 114 (E): CB 30.656 30.656 29.269 1.387 RESID 114 (E): H 8.577 8.577 7.775 0.802 RESID 115 (A): N 121.470 121.470 122.103 -0.633 RESID 115 (A): HA 4.055 4.055 3.959 0.096 RESID 115 (A): C 178.962 178.962 179.289 -0.327 RESID 115 (A): CA 55.213 55.213 55.499 -0.286 RESID 115 (A): CB 19.857 19.857 18.163 1.694 RESID 115 (A): H 8.358 8.358 7.951 0.407 RESID 116 (K): N 117.285 117.285 118.510 -1.225 RESID 116 (K): HA 3.658 3.658 4.033 -0.375 RESID 116 (K): C 178.583 178.583 178.802 -0.219 RESID 116 (K): CA 60.917 60.917 59.557 1.360 RESID 116 (K): CB 32.811 32.811 32.412 0.399 RESID 116 (K): H 8.350 8.350 8.158 0.192 RESID 117 (K): N 118.433 118.433 119.008 -0.575 RESID 117 (K): HA 3.986 3.986 4.114 -0.128 RESID 117 (K): C 179.380 179.380 178.708 0.672 RESID 117 (K): CA 59.605 59.605 58.661 0.944 RESID 117 (K): CB 32.382 32.382 32.057 0.325 RESID 117 (K): H 7.345 7.345 7.752 -0.407 RESID 118 (K): N 118.166 118.166 120.098 -1.932 RESID 118 (K): HA 3.939 3.939 3.972 -0.033 RESID 118 (K): C 178.088 178.088 179.086 -0.998 RESID 118 (K): CA 57.556 57.556 58.203 -0.647 RESID 118 (K): CB 31.140 31.140 31.869 -0.729 RESID 118 (K): H 8.130 8.130 7.916 0.214 RESID 119 (L): N 120.654 120.654 120.246 0.408 RESID 119 (L): HA 3.784 3.784 3.817 -0.033 RESID 119 (L): C 177.567 177.567 178.477 -0.910 RESID 119 (L): CA 57.914 57.914 58.299 -0.385 RESID 119 (L): CB 42.174 42.174 41.556 0.619 RESID 119 (L): H 8.592 8.592 8.234 0.358 RESID 120 (K): N 118.314 118.314 118.789 -0.475 RESID 120 (K): HA 3.545 3.545 3.496 0.049 RESID 120 (K): C 178.624 178.624 178.961 -0.337 RESID 120 (K): CA 60.290 60.290 59.905 0.385 RESID 120 (K): CB 31.764 31.764 31.989 -0.225 RESID 120 (K): H 7.753 7.753 7.415 0.338 RESID 121 (E): N 118.446 118.446 119.087 -0.641 RESID 121 (E): HA 4.006 4.006 4.034 -0.028 RESID 121 (E): C 178.744 178.744 179.030 -0.286 RESID 121 (E): CA 59.539 59.539 59.014 0.525 RESID 121 (E): CB 29.363 29.363 29.301 0.062 RESID 121 (E): H 7.777 7.777 7.834 -0.057 RESID 122 (A): N 121.333 121.333 122.347 -1.014 RESID 122 (A): HA 3.956 3.956 4.083 -0.127 RESID 122 (A): C 179.973 179.973 179.109 0.864 RESID 122 (A): CA 54.960 54.960 54.533 0.427 RESID 122 (A): CB 18.428 18.428 18.639 -0.211 RESID 122 (A): H 8.229 8.229 7.345 0.884 RESID 123 (L): N 118.790 118.790 119.023 -0.233 RESID 123 (L): HA 3.780 3.780 4.067 -0.287 RESID 123 (L): C 179.703 179.703 179.455 0.248 RESID 123 (L): CA 57.889 57.889 57.356 0.533 RESID 123 (L): CB 40.852 40.852 41.965 -1.113 RESID 123 (L): H 8.177 8.177 8.006 0.171 RESID 124 (E): N 120.881 120.881 118.707 2.174 RESID 124 (E): HA 4.144 4.144 4.449 -0.305 RESID 124 (E): C 179.732 179.732 178.971 0.761 RESID 124 (E): CA 59.439 59.439 59.529 -0.090 RESID 124 (E): CB 29.520 29.520 29.557 -0.037 RESID 124 (E): H 8.393 8.393 8.228 0.165 RESID 125 (K): N 119.526 119.526 115.122 4.404 RESID 125 (K): HA 4.259 4.259 4.185 0.074 RESID 125 (K): C 177.862 177.862 177.461 0.401 RESID 125 (K): CA 57.945 57.945 57.708 0.237 RESID 125 (K): CB 32.357 32.357 32.655 -0.298 RESID 125 (K): H 8.290 8.290 7.840 0.450 RESID 126 (S): N 114.103 114.103 112.318 1.785 RESID 126 (S): HA 4.385 4.385 4.521 -0.136 RESID 126 (S): C 174.460 174.460 175.502 -1.042 RESID 126 (S): CA 59.611 59.611 58.932 0.679 RESID 126 (S): CB 63.479 63.479 65.195 -1.716 RESID 126 (S): H 7.702 7.702 7.657 0.045 RESID 127 (G): N 108.584 108.584 109.646 -1.062 RESID 127 (G): C 174.103 174.103 174.097 0.006 RESID 127 (G): CA 45.437 45.437 44.825 0.612 RESID 127 (G): H 7.933 7.933 7.864 0.069 RESID 128 (S): N 115.990 115.990 120.789 -4.799 RESID 128 (S): HA 4.590 4.590 4.729 -0.139 RESID 128 (S): C 174.412 174.412 173.992 0.420 RESID 128 (S): CA 57.986 57.986 58.064 -0.078 RESID 128 (S): CB 63.336 63.336 63.419 -0.083 RESID 128 (S): H 8.091 8.091 8.343 -0.252 RESID 129 (L): N 125.492 125.492 123.312 2.180 RESID 129 (L): HA 4.441 4.441 3.900 0.541 RESID 129 (L): C 177.084 177.084 176.037 1.047 RESID 129 (L): CA 54.876 54.876 55.389 -0.513 RESID 129 (L): CB 42.309 42.309 39.842 2.467 RESID 129 (L): H 8.262 8.262 8.912 -0.650 RESID 130 (E): N 121.006 121.006 120.673 0.333 RESID 130 (E): HA 3.975 3.975 4.447 -0.472 RESID 130 (E): C 176.435 176.435 176.819 -0.384 RESID 130 (E): CA 56.812 56.812 56.533 0.279 RESID 130 (E): CB 30.279 30.279 30.671 -0.392 RESID 130 (E): H 8.398 8.398 8.394 0.004 RESID 131 (H): HA 4.591 4.591 4.153 0.438 RESID 131 (H): C 174.179 174.179 173.899 0.280 RESID 131 (H): CA 56.149 56.149 56.078 0.071 RESID 131 (H): CB 30.831 30.831 29.839 0.992 RESID 132 (H): N 125.794 125.794 122.215 3.579 RESID 132 (H): HA 4.416 4.416 4.308 0.108 RESID 132 (H): C 179.523 179.523 175.762 3.761 RESID 132 (H): CA 57.516 57.516 56.710 0.806 RESID 132 (H): CB 31.008 31.008 29.141 1.867 RESID 132 (H): H 7.935 7.935 7.854 0.081 N HA C CA CB H RESID 3 (V): 3.367 0.482 -0.713 -1.577 0.482 -0.357 RESID 4 (V): -2.140 -0.067 -1.785 -0.642 0.853 0.307 RESID 5 (I): -2.025 0.270 -0.578 -0.510 0.633 -0.230 RESID 6 (L): -0.038 0.357 -1.220 -0.563 2.474 0.483 RESID 7 (V): -2.776 0.026 -1.215 -0.526 -0.147 -0.317 RESID 8 (L): -1.177 0.250 -1.118 -0.468 1.659 0.323 RESID 9 (T): -1.971 0.061 -1.417 0.353 -1.132 -0.660 RESID 10 (G): 0.120 ----- -0.216 -0.259 ----- -0.984 RESID 11 (D): 1.892 0.177 0.951 -0.062 0.249 0.318 RESID 12 (E): ----- 0.010 0.253 -0.228 -0.410 ----- RESID 13 (R): 2.555 -0.035 1.190 0.217 -0.748 0.282 RESID 14 (I): 0.163 -0.147 0.259 0.412 -0.263 0.086 RESID 15 (A): 0.365 -0.034 -0.071 1.102 0.233 -0.042 RESID 16 (E): -1.453 0.310 -0.089 -1.235 -0.190 -0.115 RESID 17 (E): 0.699 0.003 0.736 0.347 -0.095 0.394 RESID 18 (L): -0.424 0.047 -0.440 -0.045 -0.711 0.916 RESID 19 (R): 2.474 -0.348 0.177 1.510 -0.430 0.460 RESID 20 (K): -0.233 -0.080 0.082 -0.005 0.322 -0.160 RESID 21 (E): 1.190 -0.088 -0.072 0.159 0.093 0.212 RESID 22 (V): -0.201 -0.139 -1.746 -0.384 -0.195 0.054 RESID 23 (Q): -1.446 -0.278 -0.865 0.185 -0.073 0.018 RESID 24 (K): -0.366 -0.213 -0.437 0.568 0.574 -0.280 RESID 25 (H): 1.678 -0.207 1.029 0.847 0.171 -0.134 RESID 26 (D): -4.878 -0.199 -0.546 -0.164 -0.480 0.030 RESID 27 (P): ----- -0.028 0.400 0.296 0.423 ----- RESID 28 (N): 0.717 -0.119 0.336 0.536 -1.036 0.473 RESID 29 (V): -0.676 -0.023 -0.783 -0.256 0.074 0.041 RESID 30 (K): 2.548 0.170 -0.891 -1.283 -0.951 1.032 RESID 31 (T): -0.737 0.317 1.333 -1.117 0.514 -0.034 RESID 32 (V): -2.839 0.267 -0.884 0.107 -0.049 0.604 RESID 33 (P): ----- 0.117 -0.194 -0.626 0.692 ----- RESID 34 (T): 2.902 -0.135 0.139 -0.445 -0.490 0.469 RESID 35 (K): ----- 0.179 -1.343 -1.049 -0.049 ----- RESID 36 (D): 1.786 0.205 0.492 -0.650 1.824 -0.175 RESID 37 (K): ----- 0.067 -0.133 -0.707 0.210 ----- RESID 38 (E): 0.391 0.123 -0.631 -0.865 0.419 0.298 RESID 39 (K): 0.152 0.171 -1.749 -1.794 0.902 -0.196 RESID 40 (V): -3.326 -0.132 -0.695 0.423 0.485 -0.549 RESID 41 (K): -0.275 -0.195 -0.424 1.822 -0.433 0.558 RESID 42 (E): 0.716 0.038 0.344 -0.269 0.388 0.172 RESID 43 (E): -0.455 0.103 0.752 0.379 -0.550 0.171 RESID 44 (I): 1.175 0.022 -0.644 0.146 -0.361 0.369 RESID 45 (E): 0.452 0.198 0.311 0.036 -0.453 0.291 RESID 46 (K): -1.166 -0.016 0.152 0.500 0.279 -0.017 RESID 47 (A): 0.530 0.122 0.291 0.179 -0.863 0.313 RESID 48 (R): 1.422 -0.184 1.384 0.882 -0.299 0.663 RESID 49 (K): -0.126 -0.091 0.017 0.502 0.515 0.439 RESID 50 (Q): -0.027 -0.045 -0.042 1.062 0.444 0.343 RESID 51 (G): 0.810 ----- 0.570 1.063 ----- 0.347 RESID 52 (R): 0.353 0.018 -0.794 0.504 0.753 -0.005 RESID 53 (P): ----- 0.047 -1.557 -0.275 -0.510 ----- RESID 54 (I): -3.724 0.372 -1.309 -1.329 0.100 -0.681 RESID 55 (V): -3.878 0.402 -0.970 -0.960 1.704 -0.477 RESID 56 (V): -0.497 0.177 -0.785 -1.382 1.472 0.649 RESID 57 (F): -0.371 -0.246 0.038 1.841 -0.176 -0.222 RESID 58 (V): 2.050 -0.243 -0.463 0.614 -0.937 0.078 RESID 59 (R): 4.810 -0.537 -0.700 0.703 -0.808 0.281 RESID 60 (G): 0.376 ----- -0.352 0.265 ----- -0.238 RESID 61 (G): 2.642 ----- 0.105 0.681 ----- -0.520 RESID 62 (D): 2.429 0.064 0.456 -0.680 -2.265 0.523 RESID 63 (D): 0.262 -0.039 0.802 0.020 0.356 -0.008 RESID 64 (E): 0.845 0.115 -0.396 -0.358 -0.163 -0.053 RESID 65 (R): -0.065 0.187 0.083 -0.126 0.684 -0.096 RESID 66 (A): -2.819 -0.085 -0.825 -0.009 -0.187 0.098 RESID 67 (K): 0.623 -0.020 -0.726 0.152 0.166 0.172 RESID 68 (D): -1.627 -0.114 0.664 -0.376 0.269 0.267 RESID 69 (I): -1.045 -0.182 -0.826 0.412 0.135 0.112 RESID 70 (A): -0.825 0.030 -0.195 0.434 0.752 0.056 RESID 71 (E): -3.814 -0.049 0.430 0.198 -0.238 0.559 RESID 72 (Y): 0.746 0.027 -0.427 0.171 -0.149 0.084 RESID 73 (A): -0.422 -0.138 -0.657 0.087 0.527 0.339 RESID 74 (Q): -1.913 0.258 2.708 0.702 0.316 0.383 RESID 75 (K): 3.767 -0.001 -0.072 0.505 -0.520 0.737 RESID 76 (E): 2.024 -0.082 -0.473 -0.064 0.116 -0.050 RESID 77 (G): -0.829 ----- 0.324 -0.008 ----- 0.232 RESID 78 (L): 2.858 -0.195 -0.331 1.307 -2.149 0.353 RESID 79 (R): -0.530 0.069 -0.965 0.782 1.784 -0.024 RESID 80 (V): -2.973 0.272 0.533 -0.302 1.449 -0.172 RESID 81 (I): -0.918 -0.153 -1.011 0.397 1.343 0.061 RESID 82 (V): -2.680 0.326 -0.858 -1.347 1.855 0.511 RESID 83 (I): -2.130 -0.109 -1.372 -0.293 0.702 0.815 RESID 84 (I): -1.669 -0.383 -1.073 0.902 0.187 -0.085 RESID 85 (V): -1.893 0.200 2.093 -1.163 -0.747 -0.410 RESID 86 (S): 1.046 -0.357 -1.267 1.012 -1.709 0.774 RESID 87 (Q): -0.677 0.364 -0.154 -0.657 -0.130 -0.161 RESID 88 (D): -1.405 0.019 -0.290 -1.316 0.051 0.734 RESID 89 (E): 0.211 -0.002 0.956 -0.253 -0.411 0.194 RESID 90 (E): 0.497 0.166 0.123 -0.543 0.404 -0.483 RESID 91 (A): 0.948 -0.076 2.253 0.163 -0.272 -0.341 RESID 92 (L): -0.326 0.068 -1.124 0.019 0.713 0.184 RESID 93 (R): -0.465 0.079 0.314 -0.515 -0.008 -0.375 RESID 94 (K): -0.024 0.003 0.243 -0.376 0.178 0.491 RESID 95 (G): 0.985 ----- -0.899 0.288 ----- 0.188 RESID 96 (Y): -1.976 -0.134 -1.066 0.677 -0.004 0.254 RESID 97 (E): -0.173 0.192 0.301 -0.078 0.099 0.355 RESID 98 (D): -2.197 0.011 -0.314 -0.084 1.101 0.026 RESID 99 (K): -1.261 -0.187 -0.844 -0.355 -0.219 0.399 RESID 100 (K): 0.071 -0.138 1.959 -0.516 -0.615 0.755 RESID 101 (K): 0.762 0.077 -0.654 -0.049 -0.168 -0.224 RESID 102 (K): 0.306 -0.024 0.130 0.057 -0.257 -0.132 RESID 103 (G): -0.613 ----- 0.124 0.115 ----- 0.519 RESID 104 (Y): 1.191 0.304 -0.027 -0.571 -2.678 -0.459 RESID 105 (D): -2.441 0.074 -0.426 -1.084 1.126 -0.488 RESID 106 (V): -0.866 0.341 -1.766 -1.403 1.016 -0.051 RESID 107 (Y): -1.307 0.150 -0.158 -0.537 -0.256 -0.017 RESID 108 (T): -3.935 0.061 0.758 -0.351 0.368 0.482 RESID 109 (S): -4.303 0.008 -2.494 1.343 0.826 0.152 RESID 110 (R): -3.045 0.609 -0.047 -0.792 1.097 -0.058 RESID 111 (N): -2.258 -0.142 -0.313 -1.085 0.907 -0.202 RESID 112 (E): 0.169 -0.165 -1.025 0.312 1.025 0.827 RESID 113 (D): 1.813 -0.037 0.192 0.487 0.415 -0.104 RESID 114 (E): -0.431 0.048 -0.020 0.305 1.387 0.802 RESID 115 (A): -0.633 0.096 -0.327 -0.286 1.694 0.407 RESID 116 (K): -1.225 -0.375 -0.219 1.360 0.399 0.192 RESID 117 (K): -0.575 -0.128 0.672 0.944 0.325 -0.407 RESID 118 (K): -1.932 -0.033 -0.998 -0.647 -0.729 0.214 RESID 119 (L): 0.408 -0.033 -0.910 -0.385 0.619 0.358 RESID 120 (K): -0.475 0.049 -0.337 0.385 -0.225 0.338 RESID 121 (E): -0.641 -0.028 -0.286 0.525 0.062 -0.057 RESID 122 (A): -1.014 -0.127 0.864 0.427 -0.211 0.884 RESID 123 (L): -0.233 -0.287 0.248 0.533 -1.113 0.171 RESID 124 (E): 2.174 -0.305 0.761 -0.090 -0.037 0.165 RESID 125 (K): 4.404 0.074 0.401 0.237 -0.298 0.450 RESID 126 (S): 1.785 -0.136 -1.042 0.679 -1.716 0.045 RESID 127 (G): -1.062 ----- 0.006 0.612 ----- 0.069 RESID 128 (S): -4.799 -0.139 0.420 -0.078 -0.083 -0.252 RESID 129 (L): 2.180 0.541 1.047 -0.513 2.467 -0.650 RESID 130 (E): 0.333 -0.472 -0.384 0.279 -0.392 0.004 RESID 131 (H): ----- 0.438 0.280 0.071 0.992 ----- RESID 132 (H): 3.579 0.108 3.761 0.806 1.867 0.081 DATA CS_STAT_INFO N RMS: 1.924 ppm Count: 124 Average Difference: 0.200 +/- 1.921 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 140 Average Difference: -0.034 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 131 Average Difference: 0.147 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.707 ppm Count: 131 Average Difference: 0.007 +/- 0.710 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 122 Average Difference: -0.147 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 124 Average Difference: -0.130 +/- 0.381 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 105.079 4.263 RESID 2 (G): C 172.736 172.736 171.593 1.143 RESID 2 (G): CA 45.656 45.656 45.437 0.219 RESID 2 (G): H 8.632 8.632 7.773 0.859 RESID 3 (V): N 123.457 123.457 118.522 4.935 RESID 3 (V): HA 4.981 4.981 4.747 0.234 RESID 3 (V): C 173.780 173.780 174.328 -0.548 RESID 3 (V): CA 60.350 60.350 61.632 -1.282 RESID 3 (V): CB 36.113 36.113 36.609 -0.496 RESID 3 (V): H 7.516 7.516 7.866 -0.350 RESID 4 (V): N 125.375 125.375 125.776 -0.401 RESID 4 (V): HA 4.531 4.531 4.652 -0.121 RESID 4 (V): C 173.185 173.185 174.998 -1.813 RESID 4 (V): CA 60.501 60.501 61.280 -0.779 RESID 4 (V): CB 33.795 33.795 33.251 0.544 RESID 4 (V): H 8.810 8.810 9.024 -0.214 RESID 5 (I): N 127.180 127.180 128.909 -1.729 RESID 5 (I): HA 4.869 4.869 4.576 0.293 RESID 5 (I): C 174.303 174.303 175.066 -0.763 RESID 5 (I): CA 59.410 59.410 60.044 -0.634 RESID 5 (I): CB 38.643 38.643 38.090 0.553 RESID 5 (I): H 8.800 8.800 8.916 -0.116 RESID 6 (L): N 129.025 129.025 129.632 -0.607 RESID 6 (L): HA 5.013 5.013 4.601 0.412 RESID 6 (L): C 174.847 174.847 175.998 -1.151 RESID 6 (L): CA 53.468 53.468 54.083 -0.615 RESID 6 (L): CB 44.293 44.293 41.931 2.362 RESID 6 (L): H 9.424 9.424 8.972 0.452 RESID 7 (V): N 123.364 123.364 126.833 -3.469 RESID 7 (V): HA 4.657 4.657 4.497 0.160 RESID 7 (V): C 174.210 174.210 175.083 -0.873 RESID 7 (V): CA 60.827 60.827 61.849 -1.022 RESID 7 (V): CB 32.253 32.253 31.730 0.523 RESID 7 (V): H 8.653 8.653 8.950 -0.297 RESID 8 (L): N 130.560 130.560 131.155 -0.595 RESID 8 (L): HA 5.296 5.296 4.944 0.352 RESID 8 (L): C 175.744 175.744 176.646 -0.902 RESID 8 (L): CA 53.886 53.886 54.192 -0.306 RESID 8 (L): CB 42.496 42.496 41.689 0.807 RESID 8 (L): H 9.069 9.069 8.733 0.336 RESID 9 (T): N 112.810 112.810 115.009 -2.199 RESID 9 (T): HA 4.959 4.959 5.040 -0.081 RESID 9 (T): C 174.213 174.213 175.595 -1.382 RESID 9 (T): CA 59.948 59.948 59.612 0.336 RESID 9 (T): CB 70.756 70.756 71.097 -0.341 RESID 9 (T): H 8.028 8.028 8.652 -0.624 RESID 10 (G): N 107.740 107.740 109.637 -1.897 RESID 10 (G): C 173.064 173.064 174.075 -1.011 RESID 10 (G): CA 45.430 45.430 45.185 0.245 RESID 10 (G): H 7.827 7.827 8.629 -0.802 RESID 11 (D): N 119.119 119.119 119.559 -0.440 RESID 11 (D): HA 4.853 4.853 4.842 0.011 RESID 11 (D): C 176.118 176.118 176.003 0.115 RESID 11 (D): CA 52.972 52.972 53.658 -0.686 RESID 11 (D): CB 43.241 43.241 43.363 -0.122 RESID 11 (D): H 7.642 7.642 7.842 -0.200 RESID 12 (E): HA 4.100 4.100 3.950 0.150 RESID 12 (E): C 178.508 178.508 178.022 0.486 RESID 12 (E): CA 58.464 58.464 59.103 -0.639 RESID 12 (E): CB 29.333 29.333 30.032 -0.699 RESID 13 (R): N 121.589 121.589 119.122 2.467 RESID 13 (R): HA 4.137 4.137 4.048 0.089 RESID 13 (R): C 179.625 179.625 178.293 1.332 RESID 13 (R): CA 59.418 59.418 58.956 0.462 RESID 13 (R): CB 29.355 29.355 29.816 -0.461 RESID 13 (R): H 8.593 8.593 8.386 0.207 RESID 14 (I): N 119.911 119.911 119.332 0.579 RESID 14 (I): HA 3.650 3.650 4.016 -0.366 RESID 14 (I): C 177.727 177.727 177.890 -0.163 RESID 14 (I): CA 65.158 65.158 63.717 1.441 RESID 14 (I): CB 37.339 37.339 36.861 0.478 RESID 14 (I): H 7.823 7.823 7.540 0.283 RESID 15 (A): N 121.015 121.015 120.681 0.334 RESID 15 (A): HA 3.719 3.719 3.598 0.121 RESID 15 (A): C 178.994 178.994 179.548 -0.554 RESID 15 (A): CA 55.890 55.890 55.102 0.788 RESID 15 (A): CB 17.851 17.851 17.794 0.057 RESID 15 (A): H 7.610 7.610 7.625 -0.015 RESID 16 (E): N 117.655 117.655 118.614 -0.959 RESID 16 (E): HA 4.134 4.134 3.910 0.224 RESID 16 (E): C 178.517 178.517 178.500 0.017 RESID 16 (E): CA 58.279 58.279 58.904 -0.625 RESID 16 (E): CB 29.222 29.222 29.508 -0.286 RESID 16 (E): H 7.808 7.808 7.601 0.207 RESID 17 (E): N 119.648 119.648 119.087 0.561 RESID 17 (E): HA 4.054 4.054 4.093 -0.039 RESID 17 (E): C 180.213 180.213 179.361 0.852 RESID 17 (E): CA 59.234 59.234 58.858 0.376 RESID 17 (E): CB 29.152 29.152 29.267 -0.115 RESID 17 (E): H 8.002 8.002 7.850 0.152 RESID 18 (L): N 119.118 119.118 120.005 -0.887 RESID 18 (L): HA 4.100 4.100 4.217 -0.117 RESID 18 (L): C 178.233 178.233 178.671 -0.438 RESID 18 (L): CA 57.806 57.806 57.105 0.701 RESID 18 (L): CB 40.871 40.871 41.930 -1.059 RESID 18 (L): H 8.554 8.554 8.005 0.549 RESID 19 (R): N 122.158 122.158 120.004 2.154 RESID 19 (R): HA 3.815 3.815 4.112 -0.297 RESID 19 (R): C 178.686 178.686 178.444 0.242 RESID 19 (R): CA 60.916 60.916 59.866 1.050 RESID 19 (R): CB 29.339 29.339 29.932 -0.593 RESID 19 (R): H 8.274 8.274 7.461 0.813 RESID 20 (K): N 118.130 118.130 117.256 0.874 RESID 20 (K): HA 3.935 3.935 3.987 -0.052 RESID 20 (K): C 179.078 179.078 178.726 0.352 RESID 20 (K): CA 59.753 59.753 59.557 0.196 RESID 20 (K): CB 32.440 32.440 31.725 0.715 RESID 20 (K): H 7.977 7.977 7.872 0.105 RESID 21 (E): N 120.451 120.451 120.229 0.222 RESID 21 (E): HA 4.055 4.055 4.209 -0.154 RESID 21 (E): C 178.995 178.995 178.778 0.217 RESID 21 (E): CA 59.103 59.103 58.813 0.290 RESID 21 (E): CB 29.163 29.163 29.355 -0.192 RESID 21 (E): H 7.813 7.813 7.399 0.414 RESID 22 (V): N 119.654 119.654 120.817 -1.163 RESID 22 (V): HA 3.440 3.440 3.728 -0.288 RESID 22 (V): C 176.428 176.428 178.223 -1.795 RESID 22 (V): CA 67.121 67.121 66.855 0.267 RESID 22 (V): CB 31.452 31.452 31.493 -0.041 RESID 22 (V): H 8.146 8.146 8.373 -0.227 RESID 23 (Q): N 116.884 116.884 117.212 -0.328 RESID 23 (Q): HA 3.952 3.952 4.278 -0.326 RESID 23 (Q): C 177.429 177.429 177.161 0.268 RESID 23 (Q): CA 58.767 58.767 57.672 1.095 RESID 23 (Q): CB 28.551 28.551 28.178 0.373 RESID 23 (Q): H 7.588 7.588 7.764 -0.176 RESID 24 (K): N 116.529 116.529 116.904 -0.375 RESID 24 (K): HA 3.996 3.996 4.178 -0.182 RESID 24 (K): C 177.508 177.508 178.511 -1.003 RESID 24 (K): CA 58.414 58.414 57.215 1.199 RESID 24 (K): CB 32.917 32.917 32.426 0.491 RESID 24 (K): H 7.544 7.544 7.539 0.005 RESID 25 (H): N 119.657 119.657 119.097 0.560 RESID 25 (H): HA 4.253 4.253 4.604 -0.351 RESID 25 (H): C 175.915 175.915 174.316 1.599 RESID 25 (H): CA 59.442 59.442 59.313 0.129 RESID 25 (H): CB 31.870 31.870 31.504 0.366 RESID 25 (H): H 7.809 7.809 7.867 -0.058 RESID 26 (D): N 113.221 113.221 114.157 -0.936 RESID 26 (D): HA 4.735 4.735 4.826 -0.091 RESID 26 (D): C 173.856 173.856 174.229 -0.373 RESID 26 (D): CA 51.670 51.670 52.224 -0.555 RESID 26 (D): CB 42.366 42.366 42.568 -0.202 RESID 26 (D): H 8.358 8.358 8.190 0.168 RESID 27 (P): HA 4.566 4.566 4.762 -0.196 RESID 27 (P): C 176.845 176.845 176.359 0.486 RESID 27 (P): CA 63.877 63.877 63.521 0.356 RESID 27 (P): CB 32.285 32.285 32.250 0.035 RESID 28 (N): N 115.529 115.529 115.022 0.507 RESID 28 (N): HA 4.672 4.672 4.647 0.025 RESID 28 (N): C 175.632 175.632 175.436 0.196 RESID 28 (N): CA 53.815 53.815 53.507 0.308 RESID 28 (N): CB 39.094 39.094 39.091 0.003 RESID 28 (N): H 8.570 8.570 7.748 0.822 RESID 29 (V): N 121.867 121.867 122.253 -0.386 RESID 29 (V): HA 3.884 3.884 3.919 -0.035 RESID 29 (V): C 175.085 175.085 175.646 -0.561 RESID 29 (V): CA 63.175 63.175 63.625 -0.450 RESID 29 (V): CB 31.998 31.998 31.650 0.348 RESID 29 (V): H 7.465 7.465 7.613 -0.148 RESID 30 (K): N 130.242 130.242 128.917 1.325 RESID 30 (K): HA 4.434 4.434 4.370 0.064 RESID 30 (K): C 175.093 175.093 175.726 -0.633 RESID 30 (K): CA 55.373 55.373 55.891 -0.517 RESID 30 (K): CB 32.427 32.427 32.867 -0.440 RESID 30 (K): H 9.036 9.036 8.062 0.974 RESID 31 (T): N 113.173 113.173 114.875 -1.702 RESID 31 (T): HA 5.688 5.688 5.219 0.469 RESID 31 (T): C 174.708 174.708 173.372 1.336 RESID 31 (T): CA 58.537 58.537 60.428 -1.891 RESID 31 (T): CB 71.419 71.419 71.036 0.383 RESID 31 (T): H 8.185 8.185 8.236 -0.051 RESID 32 (V): N 122.168 122.168 125.792 -3.624 RESID 32 (V): HA 4.895 4.895 4.650 0.245 RESID 32 (V): C 173.388 173.388 174.206 -0.818 RESID 32 (V): CA 58.733 58.733 58.651 0.082 RESID 32 (V): CB 33.904 33.904 33.484 0.420 RESID 32 (V): H 8.968 8.968 8.400 0.568 RESID 33 (P): HA 4.974 4.974 4.681 0.293 RESID 33 (P): C 177.848 177.848 177.873 -0.025 RESID 33 (P): CA 62.342 62.342 62.574 -0.232 RESID 33 (P): CB 33.021 33.021 32.232 0.789 RESID 34 (T): N 114.266 114.266 112.329 1.937 RESID 34 (T): HA 4.118 4.118 4.307 -0.189 RESID 34 (T): C 176.879 176.879 176.682 0.197 RESID 34 (T): CA 64.607 64.607 65.600 -0.993 RESID 34 (T): CB 68.311 68.311 69.044 -0.733 RESID 34 (T): H 9.033 9.033 8.607 0.426 RESID 35 (K): HA 4.245 4.245 4.183 0.062 RESID 35 (K): C 176.639 176.639 177.181 -0.542 RESID 35 (K): CA 58.134 58.134 58.344 -0.210 RESID 35 (K): CB 32.303 32.303 31.892 0.411 RESID 36 (D): N 120.993 120.993 120.629 0.364 RESID 36 (D): HA 5.015 5.015 4.912 0.103 RESID 36 (D): C 176.202 176.202 176.343 -0.141 RESID 36 (D): CA 53.436 53.436 54.203 -0.767 RESID 36 (D): CB 41.110 41.110 41.045 0.065 RESID 36 (D): H 7.726 7.726 7.717 0.009 RESID 37 (K): HA 3.988 3.988 3.984 0.004 RESID 37 (K): C 177.948 177.948 177.623 0.325 RESID 37 (K): CA 59.308 59.308 58.931 0.377 RESID 37 (K): CB 32.848 32.848 32.064 0.784 RESID 38 (E): N 119.141 119.141 119.116 0.025 RESID 38 (E): HA 4.250 4.250 4.109 0.141 RESID 38 (E): C 178.054 178.054 178.327 -0.273 RESID 38 (E): CA 58.502 58.502 58.704 -0.202 RESID 38 (E): CB 29.207 29.207 28.945 0.262 RESID 38 (E): H 8.883 8.883 8.565 0.318 RESID 39 (K): N 118.440 118.440 117.849 0.591 RESID 39 (K): HA 4.507 4.507 4.288 0.219 RESID 39 (K): C 177.126 177.126 178.010 -0.884 RESID 39 (K): CA 56.307 56.307 56.105 0.202 RESID 39 (K): CB 32.424 32.424 32.419 0.005 RESID 39 (K): H 8.064 8.064 7.669 0.395 RESID 40 (V): N 118.130 118.130 120.246 -2.116 RESID 40 (V): HA 3.395 3.395 3.594 -0.199 RESID 40 (V): C 176.934 176.934 177.494 -0.560 RESID 40 (V): CA 67.621 67.621 66.987 0.634 RESID 40 (V): CB 31.655 31.655 31.437 0.218 RESID 40 (V): H 7.308 7.308 7.255 0.053 RESID 41 (K): N 118.555 118.555 118.891 -0.336 RESID 41 (K): HA 3.643 3.643 3.764 -0.121 RESID 41 (K): C 178.363 178.363 178.539 -0.176 RESID 41 (K): CA 61.287 61.287 59.794 1.493 RESID 41 (K): CB 31.454 31.454 31.748 -0.294 RESID 41 (K): H 8.150 8.150 8.487 -0.337 RESID 42 (E): N 119.454 119.454 118.743 0.711 RESID 42 (E): HA 4.098 4.098 4.066 0.032 RESID 42 (E): C 179.552 179.552 179.055 0.497 RESID 42 (E): CA 59.256 59.256 59.467 -0.211 RESID 42 (E): CB 29.594 29.594 29.558 0.035 RESID 42 (E): H 8.067 8.067 7.587 0.480 RESID 43 (E): N 118.427 118.427 118.693 -0.266 RESID 43 (E): HA 4.295 4.295 4.164 0.131 RESID 43 (E): C 180.076 180.076 179.392 0.684 RESID 43 (E): CA 58.455 58.455 58.334 0.122 RESID 43 (E): CB 28.645 28.645 29.051 -0.406 RESID 43 (E): H 8.189 8.189 8.215 -0.026 RESID 44 (I): N 122.905 122.905 120.432 2.473 RESID 44 (I): HA 3.635 3.635 3.675 -0.040 RESID 44 (I): C 176.828 176.828 177.792 -0.964 RESID 44 (I): CA 66.397 66.397 66.388 0.009 RESID 44 (I): CB 37.539 37.539 37.997 -0.458 RESID 44 (I): H 8.734 8.734 8.282 0.452 RESID 45 (E): N 120.098 120.098 120.334 -0.236 RESID 45 (E): HA 4.139 4.139 4.173 -0.034 RESID 45 (E): C 178.930 178.930 178.892 0.038 RESID 45 (E): CA 59.489 59.489 59.533 -0.044 RESID 45 (E): CB 29.148 29.148 29.465 -0.317 RESID 45 (E): H 8.099 8.099 8.219 -0.120 RESID 46 (K): N 118.360 118.360 119.093 -0.733 RESID 46 (K): HA 4.009 4.009 4.130 -0.121 RESID 46 (K): C 178.775 178.775 178.889 -0.114 RESID 46 (K): CA 59.902 59.902 59.047 0.855 RESID 46 (K): CB 32.702 32.702 32.458 0.244 RESID 46 (K): H 7.854 7.854 7.966 -0.112 RESID 47 (A): N 122.551 122.551 122.087 0.464 RESID 47 (A): HA 4.128 4.128 4.060 0.068 RESID 47 (A): C 180.095 180.095 179.037 1.058 RESID 47 (A): CA 55.403 55.403 54.870 0.533 RESID 47 (A): CB 17.705 17.705 18.439 -0.734 RESID 47 (A): H 8.135 8.135 8.114 0.021 RESID 48 (R): N 118.945 118.945 119.164 -0.219 RESID 48 (R): HA 4.057 4.057 4.123 -0.066 RESID 48 (R): C 179.960 179.960 178.417 1.543 RESID 48 (R): CA 59.287 59.287 59.118 0.169 RESID 48 (R): CB 29.452 29.452 30.199 -0.747 RESID 48 (R): H 8.655 8.655 8.229 0.426 RESID 49 (K): N 119.557 119.557 118.511 1.046 RESID 49 (K): HA 4.057 4.057 4.126 -0.069 RESID 49 (K): C 178.288 178.288 178.699 -0.411 RESID 49 (K): CA 58.970 58.970 58.565 0.405 RESID 49 (K): CB 32.653 32.653 32.200 0.453 RESID 49 (K): H 8.058 8.058 7.503 0.555 RESID 50 (Q): N 115.215 115.215 115.184 0.031 RESID 50 (Q): HA 4.377 4.377 4.401 -0.024 RESID 50 (Q): C 176.439 176.439 176.946 -0.507 RESID 50 (Q): CA 55.973 55.973 55.264 0.709 RESID 50 (Q): CB 29.808 29.808 29.335 0.473 RESID 50 (Q): H 7.938 7.938 7.735 0.203 RESID 51 (G): N 109.413 109.413 107.966 1.447 RESID 51 (G): C 174.570 174.570 174.636 -0.066 RESID 51 (G): CA 46.595 46.595 45.526 1.069 RESID 51 (G): H 8.070 8.070 7.802 0.268 RESID 52 (R): N 119.414 119.414 120.805 -1.391 RESID 52 (R): HA 4.902 4.902 4.632 0.270 RESID 52 (R): C 173.093 173.093 174.892 -1.799 RESID 52 (R): CA 52.977 52.977 53.241 -0.264 RESID 52 (R): CB 32.410 32.410 29.740 2.670 RESID 52 (R): H 7.950 7.950 7.823 0.127 RESID 53 (P): HA 5.074 5.074 5.008 0.066 RESID 53 (P): C 174.179 174.179 175.830 -1.651 RESID 53 (P): CA 61.977 61.977 62.433 -0.456 RESID 53 (P): CB 32.534 32.534 32.531 0.003 RESID 54 (I): N 115.161 115.161 123.937 -8.776 RESID 54 (I): HA 4.958 4.958 4.968 -0.010 RESID 54 (I): C 172.097 172.097 173.953 -1.856 RESID 54 (I): CA 58.773 58.773 58.864 -0.091 RESID 54 (I): CB 41.735 41.735 41.275 0.460 RESID 54 (I): H 7.718 7.718 8.272 -0.554 RESID 55 (V): N 126.019 126.019 130.076 -4.057 RESID 55 (V): HA 4.880 4.880 4.540 0.340 RESID 55 (V): C 173.844 173.844 175.152 -1.308 RESID 55 (V): CA 60.293 60.293 60.568 -0.275 RESID 55 (V): CB 33.268 33.268 30.701 2.567 RESID 55 (V): H 8.352 8.352 8.685 -0.333 RESID 56 (V): N 127.584 127.584 128.298 -0.714 RESID 56 (V): HA 4.441 4.441 4.046 0.395 RESID 56 (V): C 173.968 173.968 174.688 -0.720 RESID 56 (V): CA 60.543 60.543 61.664 -1.121 RESID 56 (V): CB 34.380 34.380 32.418 1.962 RESID 56 (V): H 9.291 9.291 8.597 0.694 RESID 57 (F): N 125.432 125.432 125.826 -0.394 RESID 57 (F): HA 4.930 4.930 5.322 -0.392 RESID 57 (F): C 174.987 174.987 175.294 -0.307 RESID 57 (F): CA 58.208 58.208 56.419 1.789 RESID 57 (F): CB 39.886 39.886 41.233 -1.347 RESID 57 (F): H 8.585 8.585 8.631 -0.046 RESID 58 (V): N 123.763 123.763 120.834 2.929 RESID 58 (V): HA 4.202 4.202 4.422 -0.220 RESID 58 (V): C 174.791 174.791 174.451 0.340 RESID 58 (V): CA 60.881 60.881 60.674 0.207 RESID 58 (V): CB 34.712 34.712 35.823 -1.111 RESID 58 (V): H 9.008 9.008 8.980 0.028 RESID 59 (R): N 127.924 127.924 127.458 0.466 RESID 59 (R): HA 4.582 4.582 4.502 0.080 RESID 59 (R): C 177.755 177.755 177.558 0.197 RESID 59 (R): CA 56.538 56.538 54.774 1.764 RESID 59 (R): CB 30.513 30.513 28.676 1.837 RESID 59 (R): H 8.820 8.820 8.720 0.100 RESID 60 (G): N 110.441 110.441 115.155 -4.714 RESID 60 (G): C 174.818 174.818 175.593 -0.775 RESID 60 (G): CA 46.988 46.988 46.961 0.027 RESID 60 (G): H 8.200 8.200 8.340 -0.140 RESID 61 (G): N 109.411 109.411 111.880 -2.469 RESID 61 (G): C 174.550 174.550 175.411 -0.861 RESID 61 (G): CA 45.431 45.431 45.602 -0.171 RESID 61 (G): H 7.995 7.995 8.159 -0.164 RESID 62 (D): N 122.920 122.920 121.210 1.710 RESID 62 (D): HA 5.021 5.021 4.492 0.529 RESID 62 (D): C 176.247 176.247 176.074 0.173 RESID 62 (D): CA 52.527 52.527 55.350 -2.824 RESID 62 (D): CB 39.815 39.815 40.333 -0.518 RESID 62 (D): H 8.090 8.090 7.636 0.454 RESID 63 (D): N 121.058 121.058 121.569 -0.511 RESID 63 (D): HA 4.266 4.266 4.261 0.005 RESID 63 (D): C 178.418 178.418 177.607 0.811 RESID 63 (D): CA 57.341 57.341 57.889 -0.548 RESID 63 (D): CB 41.572 41.572 41.108 0.464 RESID 63 (D): H 8.023 8.023 7.842 0.181 RESID 64 (E): N 119.564 119.564 117.887 1.677 RESID 64 (E): HA 4.051 4.051 3.949 0.102 RESID 64 (E): C 178.321 178.321 178.908 -0.587 RESID 64 (E): CA 59.382 59.382 59.220 0.162 RESID 64 (E): CB 29.044 29.044 29.606 -0.562 RESID 64 (E): H 8.760 8.760 8.328 0.432 RESID 65 (R): N 119.839 119.839 118.794 1.045 RESID 65 (R): HA 4.196 4.196 4.378 -0.182 RESID 65 (R): C 178.305 178.305 178.449 -0.144 RESID 65 (R): CA 59.052 59.052 58.816 0.236 RESID 65 (R): CB 30.637 30.637 30.326 0.311 RESID 65 (R): H 7.643 7.643 7.401 0.242 RESID 66 (A): N 118.984 118.984 122.223 -3.239 RESID 66 (A): HA 3.866 3.866 4.119 -0.253 RESID 66 (A): C 178.638 178.638 179.198 -0.560 RESID 66 (A): CA 55.466 55.466 55.135 0.331 RESID 66 (A): CB 18.361 18.361 18.224 0.138 RESID 66 (A): H 7.782 7.782 8.280 -0.498 RESID 67 (K): N 117.711 117.711 116.863 0.848 RESID 67 (K): HA 4.019 4.019 4.093 -0.074 RESID 67 (K): C 178.363 178.363 178.510 -0.147 RESID 67 (K): CA 59.573 59.573 59.209 0.364 RESID 67 (K): CB 32.224 32.224 32.127 0.097 RESID 67 (K): H 8.010 8.010 7.683 0.327 RESID 68 (D): N 119.581 119.581 121.392 -1.811 RESID 68 (D): HA 4.414 4.414 4.518 -0.104 RESID 68 (D): C 179.235 179.235 178.561 0.674 RESID 68 (D): CA 57.494 57.494 57.556 -0.062 RESID 68 (D): CB 41.387 41.387 40.937 0.450 RESID 68 (D): H 7.999 7.999 7.499 0.500 RESID 69 (I): N 119.307 119.307 120.131 -0.824 RESID 69 (I): HA 3.593 3.593 3.788 -0.195 RESID 69 (I): C 176.927 176.927 177.712 -0.785 RESID 69 (I): CA 65.226 65.226 64.790 0.436 RESID 69 (I): CB 37.863 37.863 37.679 0.184 RESID 69 (I): H 8.283 8.283 8.178 0.105 RESID 70 (A): N 121.395 121.395 122.345 -0.950 RESID 70 (A): HA 3.732 3.732 3.753 -0.021 RESID 70 (A): C 178.770 178.770 179.068 -0.298 RESID 70 (A): CA 55.541 55.541 55.085 0.456 RESID 70 (A): CB 18.144 18.144 17.495 0.649 RESID 70 (A): H 8.200 8.200 7.855 0.345 RESID 71 (E): N 116.210 116.210 120.180 -3.970 RESID 71 (E): HA 4.146 4.146 4.191 -0.045 RESID 71 (E): C 179.215 179.215 178.685 0.530 RESID 71 (E): CA 59.433 59.433 59.221 0.212 RESID 71 (E): CB 29.584 29.584 29.856 -0.272 RESID 71 (E): H 8.402 8.402 7.906 0.496 RESID 72 (Y): N 121.372 121.372 120.659 0.713 RESID 72 (Y): HA 4.202 4.202 4.108 0.094 RESID 72 (Y): C 176.699 176.699 177.285 -0.586 RESID 72 (Y): CA 61.306 61.306 61.454 -0.148 RESID 72 (Y): CB 38.239 38.239 38.303 -0.065 RESID 72 (Y): H 8.031 8.031 8.050 -0.019 RESID 73 (A): N 119.994 119.994 120.228 -0.234 RESID 73 (A): HA 3.611 3.611 3.683 -0.072 RESID 73 (A): C 178.786 178.786 178.961 -0.175 RESID 73 (A): CA 55.171 55.171 55.295 -0.124 RESID 73 (A): CB 18.501 18.501 18.005 0.496 RESID 73 (A): H 8.588 8.588 8.207 0.381 RESID 74 (Q): N 116.775 116.775 118.529 -1.754 RESID 74 (Q): HA 4.307 4.307 4.385 -0.078 RESID 74 (Q): C 180.672 180.672 179.163 1.509 RESID 74 (Q): CA 59.176 59.176 58.452 0.724 RESID 74 (Q): CB 29.197 29.197 28.889 0.308 RESID 74 (Q): H 8.382 8.382 7.816 0.566 RESID 75 (K): N 122.969 122.969 119.477 3.492 RESID 75 (K): HA 4.056 4.056 4.044 0.012 RESID 75 (K): C 178.547 178.547 178.290 0.257 RESID 75 (K): CA 59.227 59.227 58.800 0.427 RESID 75 (K): CB 31.763 31.763 32.313 -0.550 RESID 75 (K): H 8.248 8.248 7.911 0.337 RESID 76 (E): N 117.058 117.058 115.272 1.786 RESID 76 (E): HA 4.095 4.095 4.130 -0.035 RESID 76 (E): C 176.070 176.070 176.894 -0.824 RESID 76 (E): CA 55.858 55.858 56.004 -0.146 RESID 76 (E): CB 29.798 29.798 29.185 0.613 RESID 76 (E): H 7.522 7.522 7.414 0.108 RESID 77 (G): N 106.537 106.537 107.441 -0.904 RESID 77 (G): C 174.570 174.570 174.038 0.532 RESID 77 (G): CA 45.479 45.479 45.709 -0.230 RESID 77 (G): H 7.797 7.797 7.513 0.284 RESID 78 (L): N 121.257 121.257 118.037 3.220 RESID 78 (L): HA 4.406 4.406 4.793 -0.387 RESID 78 (L): C 176.139 176.139 176.470 -0.331 RESID 78 (L): CA 54.304 54.304 53.251 1.053 RESID 78 (L): CB 42.112 42.112 43.557 -1.445 RESID 78 (L): H 8.008 8.008 7.477 0.531 RESID 79 (R): N 121.135 121.135 121.631 -0.496 RESID 79 (R): HA 4.404 4.404 4.493 -0.089 RESID 79 (R): C 174.598 174.598 174.729 -0.131 RESID 79 (R): CA 55.884 55.884 55.528 0.356 RESID 79 (R): CB 31.367 31.367 31.033 0.334 RESID 79 (R): H 8.062 8.062 8.053 0.009 RESID 80 (V): N 123.517 123.517 123.670 -0.153 RESID 80 (V): HA 4.765 4.765 4.825 -0.060 RESID 80 (V): C 175.373 175.373 175.026 0.347 RESID 80 (V): CA 61.637 61.637 61.170 0.467 RESID 80 (V): CB 34.003 34.003 32.693 1.310 RESID 80 (V): H 8.377 8.377 8.564 -0.187 RESID 81 (I): N 129.083 129.083 129.300 -0.217 RESID 81 (I): HA 4.883 4.883 5.014 -0.131 RESID 81 (I): C 173.899 173.899 175.047 -1.148 RESID 81 (I): CA 59.726 59.726 59.432 0.294 RESID 81 (I): CB 41.082 41.082 39.823 1.259 RESID 81 (I): H 8.812 8.812 8.602 0.210 RESID 82 (V): N 126.531 126.531 128.676 -2.145 RESID 82 (V): HA 4.987 4.987 4.714 0.273 RESID 82 (V): C 174.164 174.164 175.124 -0.960 RESID 82 (V): CA 60.324 60.324 61.348 -1.024 RESID 82 (V): CB 34.417 34.417 32.797 1.620 RESID 82 (V): H 9.085 9.085 8.310 0.775 RESID 83 (I): N 127.143 127.143 128.954 -1.811 RESID 83 (I): HA 4.904 4.904 4.929 -0.025 RESID 83 (I): C 174.044 174.044 175.641 -1.597 RESID 83 (I): CA 60.016 60.016 60.040 -0.024 RESID 83 (I): CB 39.816 39.816 39.338 0.478 RESID 83 (I): H 9.391 9.391 8.718 0.673 RESID 84 (I): N 126.750 126.750 128.739 -1.989 RESID 84 (I): HA 4.446 4.446 4.768 -0.322 RESID 84 (I): C 174.788 174.788 175.938 -1.150 RESID 84 (I): CA 61.052 61.052 60.498 0.554 RESID 84 (I): CB 40.032 40.032 39.144 0.888 RESID 84 (I): H 8.714 8.714 8.597 0.117 RESID 85 (V): N 127.160 127.160 129.801 -2.641 RESID 85 (V): HA 4.979 4.979 4.826 0.153 RESID 85 (V): C 176.539 176.539 174.925 1.614 RESID 85 (V): CA 60.062 60.062 60.985 -0.923 RESID 85 (V): CB 31.874 31.874 31.172 0.702 RESID 85 (V): H 8.464 8.464 8.925 -0.461 RESID 86 (S): N 121.723 121.723 120.999 0.724 RESID 86 (S): HA 4.490 4.490 4.945 -0.455 RESID 86 (S): C 172.447 172.447 173.890 -1.443 RESID 86 (S): CA 58.131 58.131 57.444 0.687 RESID 86 (S): CB 64.121 64.121 67.235 -3.114 RESID 86 (S): H 8.725 8.725 8.843 -0.118 RESID 87 (Q): N 121.657 121.657 122.304 -0.647 RESID 87 (Q): HA 4.569 4.569 4.515 0.054 RESID 87 (Q): C 175.732 175.732 174.816 0.916 RESID 87 (Q): CA 56.426 56.426 56.236 0.190 RESID 87 (Q): CB 29.119 29.119 28.977 0.142 RESID 87 (Q): H 8.516 8.516 8.897 -0.381 RESID 88 (D): N 121.146 121.146 118.628 2.518 RESID 88 (D): HA 4.700 4.700 4.772 -0.072 RESID 88 (D): C 175.752 175.752 176.392 -0.640 RESID 88 (D): CA 53.079 53.079 53.319 -0.240 RESID 88 (D): CB 41.203 41.203 42.853 -1.650 RESID 88 (D): H 8.459 8.459 7.735 0.724 RESID 89 (E): N 125.736 125.736 125.534 0.202 RESID 89 (E): HA 3.934 3.934 3.981 -0.047 RESID 89 (E): C 178.820 178.820 177.715 1.105 RESID 89 (E): CA 59.544 59.544 59.893 -0.349 RESID 89 (E): CB 29.627 29.627 29.941 -0.314 RESID 89 (E): H 8.840 8.840 8.903 -0.063 RESID 90 (E): N 119.813 119.813 119.385 0.428 RESID 90 (E): HA 4.236 4.236 4.153 0.083 RESID 90 (E): C 178.385 178.385 178.401 -0.016 RESID 90 (E): CA 58.807 58.807 58.888 -0.081 RESID 90 (E): CB 29.177 29.177 29.348 -0.171 RESID 90 (E): H 8.300 8.300 8.269 0.031 RESID 91 (A): N 123.211 123.211 122.565 0.646 RESID 91 (A): HA 4.131 4.131 4.189 -0.058 RESID 91 (A): C 181.895 181.895 179.862 2.033 RESID 91 (A): CA 54.700 54.700 54.823 -0.123 RESID 91 (A): CB 17.881 17.881 18.366 -0.485 RESID 91 (A): H 7.670 7.670 8.060 -0.390 RESID 92 (L): N 118.903 118.903 119.359 -0.456 RESID 92 (L): HA 4.005 4.005 3.975 0.030 RESID 92 (L): C 177.951 177.951 178.987 -1.036 RESID 92 (L): CA 57.950 57.950 58.031 -0.081 RESID 92 (L): CB 42.182 42.182 41.675 0.506 RESID 92 (L): H 8.190 8.190 8.050 0.140 RESID 93 (R): N 118.916 118.916 118.531 0.385 RESID 93 (R): HA 4.098 4.098 4.126 -0.028 RESID 93 (R): C 178.775 178.775 178.550 0.225 RESID 93 (R): CA 59.342 59.342 59.356 -0.014 RESID 93 (R): CB 30.145 30.145 30.230 -0.085 RESID 93 (R): H 7.868 7.868 8.158 -0.290 RESID 94 (K): N 118.989 118.989 119.228 -0.239 RESID 94 (K): HA 4.057 4.057 4.101 -0.044 RESID 94 (K): C 179.270 179.270 179.197 0.073 RESID 94 (K): CA 59.235 59.235 59.516 -0.281 RESID 94 (K): CB 32.434 32.434 32.217 0.217 RESID 94 (K): H 8.236 8.236 7.922 0.314 RESID 95 (G): N 107.084 107.084 106.959 0.125 RESID 95 (G): C 175.285 175.285 175.634 -0.349 RESID 95 (G): CA 47.045 47.045 46.751 0.294 RESID 95 (G): H 8.296 8.296 7.708 0.588 RESID 96 (Y): N 121.591 121.591 123.463 -1.872 RESID 96 (Y): HA 4.046 4.046 4.081 -0.035 RESID 96 (Y): C 176.428 176.428 177.607 -1.179 RESID 96 (Y): CA 61.444 61.444 61.276 0.168 RESID 96 (Y): CB 38.590 38.590 38.505 0.085 RESID 96 (Y): H 8.372 8.372 8.064 0.308 RESID 97 (E): N 117.883 117.883 116.945 0.938 RESID 97 (E): HA 3.831 3.831 3.707 0.124 RESID 97 (E): C 178.775 178.775 178.885 -0.110 RESID 97 (E): CA 59.249 59.249 59.402 -0.153 RESID 97 (E): CB 29.542 29.542 28.954 0.588 RESID 97 (E): H 8.205 8.205 8.281 -0.076 RESID 98 (D): N 117.644 117.644 120.245 -2.601 RESID 98 (D): HA 4.345 4.345 4.354 -0.009 RESID 98 (D): C 177.978 177.978 178.653 -0.675 RESID 98 (D): CA 57.113 57.113 57.121 -0.008 RESID 98 (D): CB 41.991 41.991 40.939 1.052 RESID 98 (D): H 8.139 8.139 7.863 0.276 RESID 99 (K): N 116.691 116.691 118.155 -1.464 RESID 99 (K): HA 4.024 4.024 4.258 -0.234 RESID 99 (K): C 178.061 178.061 178.622 -0.561 RESID 99 (K): CA 58.006 58.006 58.375 -0.369 RESID 99 (K): CB 32.376 32.376 32.565 -0.189 RESID 99 (K): H 7.886 7.886 7.801 0.085 RESID 100 (K): N 120.645 120.645 121.075 -0.430 RESID 100 (K): HA 4.074 4.074 4.373 -0.299 RESID 100 (K): C 180.486 180.486 179.659 0.827 RESID 100 (K): CA 58.183 58.183 58.909 -0.726 RESID 100 (K): CB 31.366 31.366 32.027 -0.661 RESID 100 (K): H 8.395 8.395 7.725 0.670 RESID 101 (K): N 119.297 119.297 118.908 0.389 RESID 101 (K): HA 4.082 4.082 4.080 0.002 RESID 101 (K): C 177.669 177.669 177.795 -0.126 RESID 101 (K): CA 58.466 58.466 58.443 0.023 RESID 101 (K): CB 32.245 32.245 32.405 -0.160 RESID 101 (K): H 7.713 7.713 8.073 -0.360 RESID 102 (K): N 116.847 116.847 116.969 -0.122 RESID 102 (K): HA 4.093 4.093 4.163 -0.070 RESID 102 (K): C 176.357 176.357 176.246 0.111 RESID 102 (K): CA 55.789 55.789 55.478 0.311 RESID 102 (K): CB 32.003 32.003 32.225 -0.222 RESID 102 (K): H 7.124 7.124 7.422 -0.298 RESID 103 (G): N 105.781 105.781 106.181 -0.400 RESID 103 (G): C 174.378 174.378 175.081 -0.703 RESID 103 (G): CA 45.054 45.054 44.893 0.161 RESID 103 (G): H 7.771 7.771 7.381 0.390 RESID 104 (Y): N 119.257 119.257 119.774 -0.517 RESID 104 (Y): HA 4.938 4.938 4.461 0.477 RESID 104 (Y): C 175.223 175.223 175.011 0.212 RESID 104 (Y): CA 54.451 54.451 57.206 -2.755 RESID 104 (Y): CB 37.745 37.745 38.623 -0.878 RESID 104 (Y): H 6.914 6.914 7.335 -0.421 RESID 105 (D): N 122.574 122.574 122.296 0.278 RESID 105 (D): HA 4.781 4.781 4.784 -0.003 RESID 105 (D): C 174.818 174.818 174.726 0.092 RESID 105 (D): CA 54.215 54.215 53.803 0.412 RESID 105 (D): CB 41.801 41.801 41.782 0.019 RESID 105 (D): H 8.223 8.223 8.398 -0.175 RESID 106 (V): N 121.990 121.990 125.680 -3.690 RESID 106 (V): HA 5.257 5.257 4.743 0.514 RESID 106 (V): C 173.835 173.835 175.699 -1.864 RESID 106 (V): CA 60.042 60.042 61.231 -1.189 RESID 106 (V): CB 34.379 34.379 32.925 1.454 RESID 106 (V): H 7.876 7.876 8.112 -0.236 RESID 107 (Y): N 125.444 125.444 128.630 -3.186 RESID 107 (Y): HA 5.007 5.007 4.885 0.122 RESID 107 (Y): C 174.765 174.765 175.244 -0.479 RESID 107 (Y): CA 56.065 56.065 57.223 -1.158 RESID 107 (Y): CB 41.889 41.889 41.230 0.659 RESID 107 (Y): H 9.400 9.400 8.937 0.463 RESID 108 (T): N 111.100 111.100 111.151 -0.051 RESID 108 (T): HA 5.212 5.212 5.386 -0.174 RESID 108 (T): C 174.350 174.350 173.562 0.788 RESID 108 (T): CA 59.514 59.514 59.870 -0.356 RESID 108 (T): CB 70.911 70.911 71.885 -0.974 RESID 108 (T): H 8.801 8.801 8.266 0.535 RESID 109 (S): N 114.650 114.650 116.258 -1.608 RESID 109 (S): HA 4.901 4.901 4.859 0.042 RESID 109 (S): C 172.399 172.399 174.454 -2.055 RESID 109 (S): CA 57.974 57.974 57.379 0.595 RESID 109 (S): CB 67.764 67.764 66.901 0.863 RESID 109 (S): H 8.565 8.565 8.715 -0.150 RESID 110 (R): N 119.807 119.807 122.216 -2.409 RESID 110 (R): HA 5.009 5.009 4.829 0.180 RESID 110 (R): C 175.995 175.995 176.274 -0.279 RESID 110 (R): CA 56.009 56.009 57.374 -1.365 RESID 110 (R): CB 31.817 31.817 31.066 0.751 RESID 110 (R): H 8.948 8.948 8.634 0.314 RESID 111 (N): N 110.690 110.690 112.479 -1.789 RESID 111 (N): HA 4.633 4.633 4.733 -0.100 RESID 111 (N): C 174.460 174.460 174.873 -0.413 RESID 111 (N): CA 51.370 51.370 52.616 -1.246 RESID 111 (N): CB 40.117 40.117 39.504 0.613 RESID 111 (N): H 7.426 7.426 7.472 -0.046 RESID 112 (E): N 119.451 119.451 119.095 0.356 RESID 112 (E): HA 3.808 3.808 3.943 -0.135 RESID 112 (E): C 176.445 176.445 177.495 -1.050 RESID 112 (E): CA 60.193 60.193 60.038 0.155 RESID 112 (E): CB 30.606 30.606 29.403 1.203 RESID 112 (E): H 9.529 9.529 8.703 0.826 RESID 113 (D): N 120.739 120.739 119.137 1.602 RESID 113 (D): HA 4.369 4.369 4.324 0.045 RESID 113 (D): C 179.043 179.043 178.958 0.085 RESID 113 (D): CA 58.105 58.105 57.826 0.279 RESID 113 (D): CB 40.947 40.947 40.211 0.736 RESID 113 (D): H 8.256 8.256 8.527 -0.271 RESID 114 (E): N 119.817 119.817 119.375 0.442 RESID 114 (E): HA 4.050 4.050 4.164 -0.114 RESID 114 (E): C 178.770 178.770 178.347 0.423 RESID 114 (E): CA 59.240 59.240 58.985 0.255 RESID 114 (E): CB 30.656 30.656 29.004 1.652 RESID 114 (E): H 8.577 8.577 8.055 0.522 RESID 115 (A): N 121.470 121.470 123.691 -2.221 RESID 115 (A): HA 4.055 4.055 4.045 0.010 RESID 115 (A): C 178.962 178.962 179.150 -0.188 RESID 115 (A): CA 55.213 55.213 55.194 0.019 RESID 115 (A): CB 19.857 19.857 18.351 1.506 RESID 115 (A): H 8.358 8.358 7.857 0.501 RESID 116 (K): N 117.285 117.285 118.594 -1.309 RESID 116 (K): HA 3.658 3.658 3.917 -0.259 RESID 116 (K): C 178.583 178.583 178.643 -0.060 RESID 116 (K): CA 60.917 60.917 59.615 1.302 RESID 116 (K): CB 32.811 32.811 32.296 0.515 RESID 116 (K): H 8.350 8.350 8.366 -0.016 RESID 117 (K): N 118.433 118.433 119.624 -1.191 RESID 117 (K): HA 3.986 3.986 4.036 -0.050 RESID 117 (K): C 179.380 179.380 179.223 0.157 RESID 117 (K): CA 59.605 59.605 59.010 0.595 RESID 117 (K): CB 32.382 32.382 32.081 0.301 RESID 117 (K): H 7.345 7.345 7.517 -0.172 RESID 118 (K): N 118.166 118.166 118.155 0.011 RESID 118 (K): HA 3.939 3.939 4.001 -0.062 RESID 118 (K): C 178.088 178.088 179.010 -0.922 RESID 118 (K): CA 57.556 57.556 58.058 -0.502 RESID 118 (K): CB 31.140 31.140 31.995 -0.855 RESID 118 (K): H 8.130 8.130 8.063 0.067 RESID 119 (L): N 120.654 120.654 121.479 -0.825 RESID 119 (L): HA 3.784 3.784 3.962 -0.178 RESID 119 (L): C 177.567 177.567 178.157 -0.590 RESID 119 (L): CA 57.914 57.914 57.538 0.376 RESID 119 (L): CB 42.174 42.174 41.775 0.399 RESID 119 (L): H 8.592 8.592 7.970 0.622 RESID 120 (K): N 118.314 118.314 118.388 -0.074 RESID 120 (K): HA 3.545 3.545 3.792 -0.247 RESID 120 (K): C 178.624 178.624 178.947 -0.323 RESID 120 (K): CA 60.290 60.290 59.476 0.814 RESID 120 (K): CB 31.764 31.764 31.895 -0.131 RESID 120 (K): H 7.753 7.753 7.930 -0.177 RESID 121 (E): N 118.446 118.446 120.167 -1.721 RESID 121 (E): HA 4.006 4.006 3.986 0.020 RESID 121 (E): C 178.744 178.744 178.618 0.126 RESID 121 (E): CA 59.539 59.539 59.492 0.047 RESID 121 (E): CB 29.363 29.363 29.409 -0.046 RESID 121 (E): H 7.777 7.777 7.980 -0.203 RESID 122 (A): N 121.333 121.333 121.417 -0.084 RESID 122 (A): HA 3.956 3.956 4.071 -0.115 RESID 122 (A): C 179.973 179.973 179.674 0.299 RESID 122 (A): CA 54.960 54.960 54.668 0.292 RESID 122 (A): CB 18.428 18.428 18.359 0.069 RESID 122 (A): H 8.229 8.229 7.526 0.704 RESID 123 (L): N 118.790 118.790 119.095 -0.305 RESID 123 (L): HA 3.780 3.780 4.007 -0.227 RESID 123 (L): C 179.703 179.703 179.196 0.507 RESID 123 (L): CA 57.889 57.889 57.526 0.363 RESID 123 (L): CB 40.852 40.852 41.768 -0.916 RESID 123 (L): H 8.177 8.177 7.826 0.351 RESID 124 (E): N 120.881 120.881 117.837 3.044 RESID 124 (E): HA 4.144 4.144 4.159 -0.015 RESID 124 (E): C 179.732 179.732 179.077 0.655 RESID 124 (E): CA 59.439 59.439 59.252 0.187 RESID 124 (E): CB 29.520 29.520 29.448 0.072 RESID 124 (E): H 8.393 8.393 7.973 0.420 RESID 125 (K): N 119.526 119.526 118.794 0.732 RESID 125 (K): HA 4.259 4.259 4.205 0.054 RESID 125 (K): C 177.862 177.862 177.766 0.096 RESID 125 (K): CA 57.945 57.945 58.193 -0.248 RESID 125 (K): CB 32.357 32.357 32.583 -0.226 RESID 125 (K): H 8.290 8.290 8.037 0.253 RESID 126 (S): N 114.103 114.103 111.457 2.646 RESID 126 (S): HA 4.385 4.385 4.431 -0.046 RESID 126 (S): C 174.460 174.460 175.475 -1.015 RESID 126 (S): CA 59.611 59.611 59.911 -0.300 RESID 126 (S): CB 63.479 63.479 64.608 -1.129 RESID 126 (S): H 7.702 7.702 7.821 -0.119 RESID 127 (G): N 108.584 108.584 109.682 -1.098 RESID 127 (G): C 174.103 174.103 175.392 -1.289 RESID 127 (G): CA 45.437 45.437 45.110 0.327 RESID 127 (G): H 7.933 7.933 7.808 0.125 RESID 128 (S): N 115.990 115.990 116.955 -0.965 RESID 128 (S): HA 4.590 4.590 4.334 0.256 RESID 128 (S): C 174.412 174.412 175.137 -0.725 RESID 128 (S): CA 57.986 57.986 60.357 -2.371 RESID 128 (S): CB 63.336 63.336 64.486 -1.150 RESID 128 (S): H 8.091 8.091 8.095 -0.004 RESID 129 (L): N 125.492 125.492 118.423 7.069 RESID 129 (L): HA 4.441 4.441 4.173 0.268 RESID 129 (L): C 177.084 177.084 175.879 1.205 RESID 129 (L): CA 54.876 54.876 55.386 -0.510 RESID 129 (L): CB 42.309 42.309 41.895 0.414 RESID 129 (L): H 8.262 8.262 7.462 0.800 RESID 130 (E): N 121.006 121.006 119.827 1.179 RESID 130 (E): HA 3.975 3.975 4.037 -0.062 RESID 130 (E): C 176.435 176.435 175.958 0.477 RESID 130 (E): CA 56.812 56.812 55.891 0.921 RESID 130 (E): CB 30.279 30.279 30.102 0.176 RESID 130 (E): H 8.398 8.398 8.401 -0.003 RESID 131 (H): HA 4.591 4.591 4.416 0.175 RESID 131 (H): C 174.179 174.179 175.869 -1.690 RESID 131 (H): CA 56.149 56.149 58.355 -2.206 RESID 131 (H): CB 30.831 30.831 30.435 0.396 RESID 132 (H): N 125.794 125.794 117.270 8.524 RESID 132 (H): HA 4.416 4.416 4.857 -0.441 RESID 132 (H): C 179.523 179.523 174.190 5.333 RESID 132 (H): CA 57.516 57.516 54.079 3.437 RESID 132 (H): CB 31.008 31.008 31.552 -0.544 RESID 132 (H): H 7.935 7.935 8.016 -0.081 N HA C CA CB H RESID 3 (V): 4.935 0.234 -0.548 -1.282 -0.496 -0.350 RESID 4 (V): -0.401 -0.121 -1.813 -0.779 0.544 -0.214 RESID 5 (I): -1.729 0.293 -0.763 -0.634 0.553 -0.116 RESID 6 (L): -0.607 0.412 -1.151 -0.615 2.362 0.452 RESID 7 (V): -3.469 0.160 -0.873 -1.022 0.523 -0.297 RESID 8 (L): -0.595 0.352 -0.902 -0.306 0.807 0.336 RESID 9 (T): -2.199 -0.081 -1.382 0.336 -0.341 -0.624 RESID 10 (G): -1.897 ----- -1.011 0.245 ----- -0.802 RESID 11 (D): -0.440 0.011 0.115 -0.686 -0.122 -0.200 RESID 12 (E): ----- 0.150 0.486 -0.639 -0.699 ----- RESID 13 (R): 2.467 0.089 1.332 0.462 -0.461 0.207 RESID 14 (I): 0.579 -0.366 -0.163 1.441 0.478 0.283 RESID 15 (A): 0.334 0.121 -0.554 0.788 0.057 -0.015 RESID 16 (E): -0.959 0.224 0.017 -0.625 -0.286 0.207 RESID 17 (E): 0.561 -0.039 0.852 0.376 -0.115 0.152 RESID 18 (L): -0.887 -0.117 -0.438 0.701 -1.059 0.549 RESID 19 (R): 2.154 -0.297 0.242 1.050 -0.593 0.813 RESID 20 (K): 0.874 -0.052 0.352 0.196 0.715 0.105 RESID 21 (E): 0.222 -0.154 0.217 0.290 -0.192 0.414 RESID 22 (V): -1.163 -0.288 -1.795 0.267 -0.041 -0.227 RESID 23 (Q): -0.328 -0.326 0.268 1.095 0.373 -0.176 RESID 24 (K): -0.375 -0.182 -1.003 1.199 0.491 0.005 RESID 25 (H): 0.560 -0.351 1.599 0.129 0.366 -0.058 RESID 26 (D): -0.936 -0.091 -0.373 -0.555 -0.202 0.168 RESID 27 (P): ----- -0.196 0.486 0.356 0.035 ----- RESID 28 (N): 0.507 0.025 0.196 0.308 0.003 0.822 RESID 29 (V): -0.386 -0.035 -0.561 -0.450 0.348 -0.148 RESID 30 (K): 1.325 0.064 -0.633 -0.517 -0.440 0.974 RESID 31 (T): -1.702 0.469 1.336 -1.891 0.383 -0.051 RESID 32 (V): -3.624 0.245 -0.818 0.082 0.420 0.568 RESID 33 (P): ----- 0.293 -0.025 -0.232 0.789 ----- RESID 34 (T): 1.937 -0.189 0.197 -0.993 -0.733 0.426 RESID 35 (K): ----- 0.062 -0.542 -0.210 0.411 ----- RESID 36 (D): 0.364 0.103 -0.141 -0.767 0.065 0.009 RESID 37 (K): ----- 0.004 0.325 0.377 0.784 ----- RESID 38 (E): 0.025 0.141 -0.273 -0.202 0.262 0.318 RESID 39 (K): 0.591 0.219 -0.884 0.202 0.005 0.395 RESID 40 (V): -2.116 -0.199 -0.560 0.634 0.218 0.053 RESID 41 (K): -0.336 -0.121 -0.176 1.493 -0.294 -0.337 RESID 42 (E): 0.711 0.032 0.497 -0.211 0.035 0.480 RESID 43 (E): -0.266 0.131 0.684 0.122 -0.406 -0.026 RESID 44 (I): 2.473 -0.040 -0.964 0.009 -0.458 0.452 RESID 45 (E): -0.236 -0.034 0.038 -0.044 -0.317 -0.120 RESID 46 (K): -0.733 -0.121 -0.114 0.855 0.244 -0.112 RESID 47 (A): 0.464 0.068 1.058 0.533 -0.734 0.021 RESID 48 (R): -0.219 -0.066 1.543 0.169 -0.747 0.426 RESID 49 (K): 1.046 -0.069 -0.411 0.405 0.453 0.555 RESID 50 (Q): 0.031 -0.024 -0.507 0.709 0.473 0.203 RESID 51 (G): 1.447 ----- -0.066 1.069 ----- 0.268 RESID 52 (R): -1.391 0.270 -1.799 -0.264 2.670 0.127 RESID 53 (P): ----- 0.066 -1.651 -0.456 0.003 ----- RESID 54 (I): -8.776 -0.010 -1.856 -0.091 0.460 -0.554 RESID 55 (V): -4.057 0.340 -1.308 -0.275 2.567 -0.333 RESID 56 (V): -0.714 0.395 -0.720 -1.121 1.962 0.694 RESID 57 (F): -0.394 -0.392 -0.307 1.789 -1.347 -0.046 RESID 58 (V): 2.929 -0.220 0.340 0.207 -1.111 0.028 RESID 59 (R): 0.466 0.080 0.197 1.764 1.837 0.100 RESID 60 (G): -4.714 ----- -0.775 0.027 ----- -0.140 RESID 61 (G): -2.469 ----- -0.861 -0.171 ----- -0.164 RESID 62 (D): 1.710 0.529 0.173 -2.824 -0.518 0.454 RESID 63 (D): -0.511 0.005 0.811 -0.548 0.464 0.181 RESID 64 (E): 1.677 0.102 -0.587 0.162 -0.562 0.432 RESID 65 (R): 1.045 -0.182 -0.144 0.236 0.311 0.242 RESID 66 (A): -3.239 -0.253 -0.560 0.331 0.138 -0.498 RESID 67 (K): 0.848 -0.074 -0.147 0.364 0.097 0.327 RESID 68 (D): -1.811 -0.104 0.674 -0.062 0.450 0.500 RESID 69 (I): -0.824 -0.195 -0.785 0.436 0.184 0.105 RESID 70 (A): -0.950 -0.021 -0.298 0.456 0.649 0.345 RESID 71 (E): -3.970 -0.045 0.530 0.212 -0.272 0.496 RESID 72 (Y): 0.713 0.094 -0.586 -0.148 -0.065 -0.019 RESID 73 (A): -0.234 -0.072 -0.175 -0.124 0.496 0.381 RESID 74 (Q): -1.754 -0.078 1.509 0.724 0.308 0.566 RESID 75 (K): 3.492 0.012 0.257 0.427 -0.550 0.337 RESID 76 (E): 1.786 -0.035 -0.824 -0.146 0.613 0.108 RESID 77 (G): -0.904 ----- 0.532 -0.230 ----- 0.284 RESID 78 (L): 3.220 -0.387 -0.331 1.053 -1.445 0.531 RESID 79 (R): -0.496 -0.089 -0.131 0.356 0.334 0.009 RESID 80 (V): -0.153 -0.060 0.347 0.467 1.310 -0.187 RESID 81 (I): -0.217 -0.131 -1.148 0.294 1.259 0.210 RESID 82 (V): -2.145 0.273 -0.960 -1.024 1.620 0.775 RESID 83 (I): -1.811 -0.025 -1.597 -0.024 0.478 0.673 RESID 84 (I): -1.989 -0.322 -1.150 0.554 0.888 0.117 RESID 85 (V): -2.641 0.153 1.614 -0.923 0.702 -0.461 RESID 86 (S): 0.724 -0.455 -1.443 0.687 -3.114 -0.118 RESID 87 (Q): -0.647 0.054 0.916 0.190 0.142 -0.381 RESID 88 (D): 2.518 -0.072 -0.640 -0.240 -1.650 0.724 RESID 89 (E): 0.202 -0.047 1.105 -0.349 -0.314 -0.063 RESID 90 (E): 0.428 0.083 -0.016 -0.081 -0.171 0.031 RESID 91 (A): 0.646 -0.058 2.033 -0.123 -0.485 -0.390 RESID 92 (L): -0.456 0.030 -1.036 -0.081 0.506 0.140 RESID 93 (R): 0.385 -0.028 0.225 -0.014 -0.085 -0.290 RESID 94 (K): -0.239 -0.044 0.073 -0.281 0.217 0.314 RESID 95 (G): 0.125 ----- -0.349 0.294 ----- 0.588 RESID 96 (Y): -1.872 -0.035 -1.179 0.168 0.085 0.308 RESID 97 (E): 0.938 0.124 -0.110 -0.153 0.588 -0.076 RESID 98 (D): -2.601 -0.009 -0.675 -0.008 1.052 0.276 RESID 99 (K): -1.464 -0.234 -0.561 -0.369 -0.189 0.085 RESID 100 (K): -0.430 -0.299 0.827 -0.726 -0.661 0.670 RESID 101 (K): 0.389 0.002 -0.126 0.023 -0.160 -0.360 RESID 102 (K): -0.122 -0.070 0.111 0.311 -0.222 -0.298 RESID 103 (G): -0.400 ----- -0.703 0.161 ----- 0.390 RESID 104 (Y): -0.517 0.477 0.212 -2.755 -0.878 -0.421 RESID 105 (D): 0.278 -0.003 0.092 0.412 0.019 -0.175 RESID 106 (V): -3.690 0.514 -1.864 -1.189 1.454 -0.236 RESID 107 (Y): -3.186 0.122 -0.479 -1.158 0.659 0.463 RESID 108 (T): -0.051 -0.174 0.788 -0.356 -0.974 0.535 RESID 109 (S): -1.608 0.042 -2.055 0.595 0.863 -0.150 RESID 110 (R): -2.409 0.180 -0.279 -1.365 0.751 0.314 RESID 111 (N): -1.789 -0.100 -0.413 -1.246 0.613 -0.046 RESID 112 (E): 0.356 -0.135 -1.050 0.155 1.203 0.826 RESID 113 (D): 1.602 0.045 0.085 0.279 0.736 -0.271 RESID 114 (E): 0.442 -0.114 0.423 0.255 1.652 0.522 RESID 115 (A): -2.221 0.010 -0.188 0.019 1.506 0.501 RESID 116 (K): -1.309 -0.259 -0.060 1.302 0.515 -0.016 RESID 117 (K): -1.191 -0.050 0.157 0.595 0.301 -0.172 RESID 118 (K): 0.011 -0.062 -0.922 -0.502 -0.855 0.067 RESID 119 (L): -0.825 -0.178 -0.590 0.376 0.399 0.622 RESID 120 (K): -0.074 -0.247 -0.323 0.814 -0.131 -0.177 RESID 121 (E): -1.721 0.020 0.126 0.047 -0.046 -0.203 RESID 122 (A): -0.084 -0.115 0.299 0.292 0.069 0.704 RESID 123 (L): -0.305 -0.227 0.507 0.363 -0.916 0.351 RESID 124 (E): 3.044 -0.015 0.655 0.187 0.072 0.420 RESID 125 (K): 0.732 0.054 0.096 -0.248 -0.226 0.253 RESID 126 (S): 2.646 -0.046 -1.015 -0.300 -1.129 -0.119 RESID 127 (G): -1.098 ----- -1.289 0.327 ----- 0.125 RESID 128 (S): -0.965 0.256 -0.725 -2.371 -1.150 -0.004 RESID 129 (L): 7.069 0.268 1.205 -0.510 0.414 0.800 RESID 130 (E): 1.179 -0.062 0.477 0.921 0.176 -0.003 RESID 131 (H): ----- 0.175 -1.690 -2.206 0.396 ----- RESID 132 (H): 8.524 -0.441 5.333 3.437 -0.544 -0.081 DATA CS_STAT_INFO N RMS: 2.122 ppm Count: 124 Average Difference: 0.202 +/- 2.121 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 140 Average Difference: -0.019 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 131 Average Difference: 0.170 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 0.829 ppm Count: 131 Average Difference: -0.004 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 122 Average Difference: -0.147 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 124 Average Difference: -0.147 +/- 0.362 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 109.339 0.003 RESID 2 (G): C 172.736 172.736 173.208 -0.472 RESID 2 (G): CA 45.656 45.656 44.941 0.715 RESID 2 (G): H 8.632 8.632 8.020 0.612 RESID 3 (V): N 123.457 123.457 125.217 -1.760 RESID 3 (V): HA 4.981 4.981 4.493 0.488 RESID 3 (V): C 173.780 173.780 174.793 -1.013 RESID 3 (V): CA 60.350 60.350 61.736 -1.386 RESID 3 (V): CB 36.113 36.113 34.976 1.137 RESID 3 (V): H 7.516 7.516 7.665 -0.149 RESID 4 (V): N 125.375 125.375 127.670 -2.295 RESID 4 (V): HA 4.531 4.531 4.574 -0.043 RESID 4 (V): C 173.185 173.185 175.050 -1.865 RESID 4 (V): CA 60.501 60.501 61.459 -0.958 RESID 4 (V): CB 33.795 33.795 32.984 0.811 RESID 4 (V): H 8.810 8.810 8.725 0.085 RESID 5 (I): N 127.180 127.180 128.636 -1.456 RESID 5 (I): HA 4.869 4.869 4.607 0.262 RESID 5 (I): C 174.303 174.303 174.981 -0.678 RESID 5 (I): CA 59.410 59.410 60.269 -0.859 RESID 5 (I): CB 38.643 38.643 38.435 0.208 RESID 5 (I): H 8.800 8.800 9.012 -0.212 RESID 6 (L): N 129.025 129.025 129.763 -0.738 RESID 6 (L): HA 5.013 5.013 4.863 0.150 RESID 6 (L): C 174.847 174.847 176.362 -1.515 RESID 6 (L): CA 53.468 53.468 53.635 -0.167 RESID 6 (L): CB 44.293 44.293 41.859 2.433 RESID 6 (L): H 9.424 9.424 8.723 0.701 RESID 7 (V): N 123.364 123.364 126.282 -2.918 RESID 7 (V): HA 4.657 4.657 4.449 0.208 RESID 7 (V): C 174.210 174.210 175.392 -1.182 RESID 7 (V): CA 60.827 60.827 60.852 -0.025 RESID 7 (V): CB 32.253 32.253 31.191 1.062 RESID 7 (V): H 8.653 8.653 8.551 0.102 RESID 8 (L): N 130.560 130.560 131.531 -0.971 RESID 8 (L): HA 5.296 5.296 5.146 0.150 RESID 8 (L): C 175.744 175.744 176.854 -1.110 RESID 8 (L): CA 53.886 53.886 54.097 -0.211 RESID 8 (L): CB 42.496 42.496 41.574 0.922 RESID 8 (L): H 9.069 9.069 8.586 0.483 RESID 9 (T): N 112.810 112.810 114.831 -2.021 RESID 9 (T): HA 4.959 4.959 5.201 -0.242 RESID 9 (T): C 174.213 174.213 176.440 -2.227 RESID 9 (T): CA 59.948 59.948 59.699 0.249 RESID 9 (T): CB 70.756 70.756 70.930 -0.174 RESID 9 (T): H 8.028 8.028 8.297 -0.269 RESID 10 (G): N 107.740 107.740 112.705 -4.965 RESID 10 (G): C 173.064 173.064 172.928 0.136 RESID 10 (G): CA 45.430 45.430 46.163 -0.733 RESID 10 (G): H 7.827 7.827 8.845 -1.018 RESID 11 (D): N 119.119 119.119 119.893 -0.774 RESID 11 (D): HA 4.853 4.853 4.776 0.077 RESID 11 (D): C 176.118 176.118 175.979 0.139 RESID 11 (D): CA 52.972 52.972 53.093 -0.121 RESID 11 (D): CB 43.241 43.241 42.235 1.006 RESID 11 (D): H 7.642 7.642 7.842 -0.200 RESID 12 (E): HA 4.100 4.100 3.992 0.108 RESID 12 (E): C 178.508 178.508 178.074 0.434 RESID 12 (E): CA 58.464 58.464 58.839 -0.375 RESID 12 (E): CB 29.333 29.333 30.041 -0.708 RESID 13 (R): N 121.589 121.589 119.493 2.096 RESID 13 (R): HA 4.137 4.137 4.051 0.086 RESID 13 (R): C 179.625 179.625 178.560 1.065 RESID 13 (R): CA 59.418 59.418 58.916 0.502 RESID 13 (R): CB 29.355 29.355 29.813 -0.458 RESID 13 (R): H 8.593 8.593 8.157 0.436 RESID 14 (I): N 119.911 119.911 118.830 1.081 RESID 14 (I): HA 3.650 3.650 3.742 -0.092 RESID 14 (I): C 177.727 177.727 177.451 0.276 RESID 14 (I): CA 65.158 65.158 64.673 0.485 RESID 14 (I): CB 37.339 37.339 37.767 -0.428 RESID 14 (I): H 7.823 7.823 7.715 0.108 RESID 15 (A): N 121.015 121.015 120.464 0.551 RESID 15 (A): HA 3.719 3.719 3.919 -0.200 RESID 15 (A): C 178.994 178.994 179.056 -0.062 RESID 15 (A): CA 55.890 55.890 55.161 0.729 RESID 15 (A): CB 17.851 17.851 17.831 0.020 RESID 15 (A): H 7.610 7.610 7.764 -0.154 RESID 16 (E): N 117.655 117.655 118.853 -1.198 RESID 16 (E): HA 4.134 4.134 3.781 0.353 RESID 16 (E): C 178.517 178.517 178.625 -0.108 RESID 16 (E): CA 58.279 58.279 59.222 -0.943 RESID 16 (E): CB 29.222 29.222 29.434 -0.212 RESID 16 (E): H 7.808 7.808 7.739 0.069 RESID 17 (E): N 119.648 119.648 119.892 -0.244 RESID 17 (E): HA 4.054 4.054 4.036 0.018 RESID 17 (E): C 180.213 180.213 179.463 0.750 RESID 17 (E): CA 59.234 59.234 59.140 0.094 RESID 17 (E): CB 29.152 29.152 29.590 -0.438 RESID 17 (E): H 8.002 8.002 7.516 0.486 RESID 18 (L): N 119.118 119.118 119.138 -0.020 RESID 18 (L): HA 4.100 4.100 4.034 0.066 RESID 18 (L): C 178.233 178.233 178.717 -0.484 RESID 18 (L): CA 57.806 57.806 58.025 -0.219 RESID 18 (L): CB 40.871 40.871 41.733 -0.863 RESID 18 (L): H 8.554 8.554 8.283 0.271 RESID 19 (R): N 122.158 122.158 119.779 2.379 RESID 19 (R): HA 3.815 3.815 4.158 -0.343 RESID 19 (R): C 178.686 178.686 178.346 0.340 RESID 19 (R): CA 60.916 60.916 59.713 1.203 RESID 19 (R): CB 29.339 29.339 29.824 -0.485 RESID 19 (R): H 8.274 8.274 7.488 0.786 RESID 20 (K): N 118.130 118.130 118.413 -0.283 RESID 20 (K): HA 3.935 3.935 3.977 -0.042 RESID 20 (K): C 179.078 179.078 179.112 -0.034 RESID 20 (K): CA 59.753 59.753 59.563 0.190 RESID 20 (K): CB 32.440 32.440 32.114 0.326 RESID 20 (K): H 7.977 7.977 7.952 0.025 RESID 21 (E): N 120.451 120.451 119.256 1.195 RESID 21 (E): HA 4.055 4.055 4.146 -0.091 RESID 21 (E): C 178.995 178.995 179.166 -0.171 RESID 21 (E): CA 59.103 59.103 59.083 0.020 RESID 21 (E): CB 29.163 29.163 29.156 0.007 RESID 21 (E): H 7.813 7.813 7.714 0.099 RESID 22 (V): N 119.654 119.654 119.947 -0.293 RESID 22 (V): HA 3.440 3.440 3.648 -0.208 RESID 22 (V): C 176.428 176.428 178.291 -1.863 RESID 22 (V): CA 67.121 67.121 67.243 -0.122 RESID 22 (V): CB 31.452 31.452 31.758 -0.306 RESID 22 (V): H 8.146 8.146 7.739 0.407 RESID 23 (Q): N 116.884 116.884 118.774 -1.890 RESID 23 (Q): HA 3.952 3.952 4.280 -0.328 RESID 23 (Q): C 177.429 177.429 178.762 -1.333 RESID 23 (Q): CA 58.767 58.767 58.656 0.111 RESID 23 (Q): CB 28.551 28.551 28.736 -0.185 RESID 23 (Q): H 7.588 7.588 7.935 -0.347 RESID 24 (K): N 116.529 116.529 117.446 -0.917 RESID 24 (K): HA 3.996 3.996 4.159 -0.163 RESID 24 (K): C 177.508 177.508 178.572 -1.064 RESID 24 (K): CA 58.414 58.414 58.073 0.341 RESID 24 (K): CB 32.917 32.917 32.520 0.397 RESID 24 (K): H 7.544 7.544 7.973 -0.429 RESID 25 (H): N 119.657 119.657 118.775 0.882 RESID 25 (H): HA 4.253 4.253 4.417 -0.164 RESID 25 (H): C 175.915 175.915 175.466 0.449 RESID 25 (H): CA 59.442 59.442 58.776 0.666 RESID 25 (H): CB 31.870 31.870 31.012 0.858 RESID 25 (H): H 7.809 7.809 7.784 0.025 RESID 26 (D): N 113.221 113.221 114.742 -1.521 RESID 26 (D): HA 4.735 4.735 4.956 -0.221 RESID 26 (D): C 173.856 173.856 174.252 -0.396 RESID 26 (D): CA 51.670 51.670 52.479 -0.809 RESID 26 (D): CB 42.366 42.366 42.981 -0.615 RESID 26 (D): H 8.358 8.358 8.099 0.259 RESID 27 (P): HA 4.566 4.566 4.614 -0.048 RESID 27 (P): C 176.845 176.845 176.398 0.447 RESID 27 (P): CA 63.877 63.877 63.673 0.204 RESID 27 (P): CB 32.285 32.285 32.568 -0.283 RESID 28 (N): N 115.529 115.529 117.114 -1.585 RESID 28 (N): HA 4.672 4.672 4.801 -0.129 RESID 28 (N): C 175.632 175.632 175.635 -0.003 RESID 28 (N): CA 53.815 53.815 53.157 0.658 RESID 28 (N): CB 39.094 39.094 39.169 -0.075 RESID 28 (N): H 8.570 8.570 7.946 0.624 RESID 29 (V): N 121.867 121.867 120.453 1.414 RESID 29 (V): HA 3.884 3.884 3.829 0.055 RESID 29 (V): C 175.085 175.085 176.268 -1.183 RESID 29 (V): CA 63.175 63.175 63.496 -0.321 RESID 29 (V): CB 31.998 31.998 31.847 0.151 RESID 29 (V): H 7.465 7.465 7.528 -0.063 RESID 30 (K): N 130.242 130.242 127.683 2.559 RESID 30 (K): HA 4.434 4.434 4.486 -0.052 RESID 30 (K): C 175.093 175.093 175.862 -0.769 RESID 30 (K): CA 55.373 55.373 55.447 -0.074 RESID 30 (K): CB 32.427 32.427 33.174 -0.747 RESID 30 (K): H 9.036 9.036 8.233 0.803 RESID 31 (T): N 113.173 113.173 113.365 -0.192 RESID 31 (T): HA 5.688 5.688 5.105 0.583 RESID 31 (T): C 174.708 174.708 173.522 1.186 RESID 31 (T): CA 58.537 58.537 60.971 -2.434 RESID 31 (T): CB 71.419 71.419 71.047 0.372 RESID 31 (T): H 8.185 8.185 8.372 -0.187 RESID 32 (V): N 122.168 122.168 124.963 -2.795 RESID 32 (V): HA 4.895 4.895 4.671 0.224 RESID 32 (V): C 173.388 173.388 173.930 -0.542 RESID 32 (V): CA 58.733 58.733 59.191 -0.458 RESID 32 (V): CB 33.904 33.904 34.403 -0.499 RESID 32 (V): H 8.968 8.968 8.645 0.323 RESID 33 (P): HA 4.974 4.974 4.997 -0.023 RESID 33 (P): C 177.848 177.848 177.836 0.012 RESID 33 (P): CA 62.342 62.342 62.112 0.230 RESID 33 (P): CB 33.021 33.021 32.559 0.462 RESID 34 (T): N 114.266 114.266 110.598 3.668 RESID 34 (T): HA 4.118 4.118 4.049 0.069 RESID 34 (T): C 176.879 176.879 176.268 0.611 RESID 34 (T): CA 64.607 64.607 65.449 -0.842 RESID 34 (T): CB 68.311 68.311 69.017 -0.706 RESID 34 (T): H 9.033 9.033 8.290 0.743 RESID 35 (K): HA 4.245 4.245 4.099 0.146 RESID 35 (K): C 176.639 176.639 177.550 -0.911 RESID 35 (K): CA 58.134 58.134 58.518 -0.384 RESID 35 (K): CB 32.303 32.303 32.037 0.266 RESID 36 (D): N 120.993 120.993 120.304 0.689 RESID 36 (D): HA 5.015 5.015 4.794 0.221 RESID 36 (D): C 176.202 176.202 175.985 0.217 RESID 36 (D): CA 53.436 53.436 54.059 -0.623 RESID 36 (D): CB 41.110 41.110 40.674 0.436 RESID 36 (D): H 7.726 7.726 7.817 -0.091 RESID 37 (K): HA 3.988 3.988 3.907 0.081 RESID 37 (K): C 177.948 177.948 178.021 -0.073 RESID 37 (K): CA 59.308 59.308 59.541 -0.233 RESID 37 (K): CB 32.848 32.848 32.427 0.421 RESID 38 (E): N 119.141 119.141 117.750 1.391 RESID 38 (E): HA 4.250 4.250 4.099 0.151 RESID 38 (E): C 178.054 178.054 178.414 -0.360 RESID 38 (E): CA 58.502 58.502 58.740 -0.238 RESID 38 (E): CB 29.207 29.207 29.402 -0.195 RESID 38 (E): H 8.883 8.883 8.551 0.332 RESID 39 (K): N 118.440 118.440 119.016 -0.576 RESID 39 (K): HA 4.507 4.507 4.199 0.308 RESID 39 (K): C 177.126 177.126 178.124 -0.998 RESID 39 (K): CA 56.307 56.307 57.370 -1.062 RESID 39 (K): CB 32.424 32.424 32.457 -0.033 RESID 39 (K): H 8.064 8.064 7.352 0.712 RESID 40 (V): N 118.130 118.130 119.931 -1.801 RESID 40 (V): HA 3.395 3.395 3.464 -0.069 RESID 40 (V): C 176.934 176.934 177.153 -0.219 RESID 40 (V): CA 67.621 67.621 66.913 0.708 RESID 40 (V): CB 31.655 31.655 31.471 0.184 RESID 40 (V): H 7.308 7.308 7.769 -0.461 RESID 41 (K): N 118.555 118.555 117.136 1.419 RESID 41 (K): HA 3.643 3.643 3.688 -0.045 RESID 41 (K): C 178.363 178.363 178.261 0.102 RESID 41 (K): CA 61.287 61.287 59.136 2.151 RESID 41 (K): CB 31.454 31.454 30.745 0.709 RESID 41 (K): H 8.150 8.150 8.352 -0.202 RESID 42 (E): N 119.454 119.454 118.890 0.564 RESID 42 (E): HA 4.098 4.098 4.068 0.030 RESID 42 (E): C 179.552 179.552 178.765 0.787 RESID 42 (E): CA 59.256 59.256 58.870 0.386 RESID 42 (E): CB 29.594 29.594 28.954 0.640 RESID 42 (E): H 8.067 8.067 7.468 0.599 RESID 43 (E): N 118.427 118.427 118.718 -0.291 RESID 43 (E): HA 4.295 4.295 4.111 0.184 RESID 43 (E): C 180.076 180.076 179.313 0.763 RESID 43 (E): CA 58.455 58.455 58.419 0.036 RESID 43 (E): CB 28.645 28.645 29.295 -0.650 RESID 43 (E): H 8.189 8.189 7.828 0.361 RESID 44 (I): N 122.905 122.905 119.622 3.283 RESID 44 (I): HA 3.635 3.635 3.668 -0.033 RESID 44 (I): C 176.828 176.828 177.549 -0.721 RESID 44 (I): CA 66.397 66.397 65.779 0.618 RESID 44 (I): CB 37.539 37.539 37.808 -0.269 RESID 44 (I): H 8.734 8.734 8.359 0.375 RESID 45 (E): N 120.098 120.098 119.990 0.108 RESID 45 (E): HA 4.139 4.139 4.008 0.131 RESID 45 (E): C 178.930 178.930 178.663 0.267 RESID 45 (E): CA 59.489 59.489 59.774 -0.285 RESID 45 (E): CB 29.148 29.148 29.407 -0.259 RESID 45 (E): H 8.099 8.099 7.857 0.242 RESID 46 (K): N 118.360 118.360 117.342 1.018 RESID 46 (K): HA 4.009 4.009 4.218 -0.209 RESID 46 (K): C 178.775 178.775 178.791 -0.016 RESID 46 (K): CA 59.902 59.902 58.334 1.568 RESID 46 (K): CB 32.702 32.702 31.741 0.961 RESID 46 (K): H 7.854 7.854 7.495 0.359 RESID 47 (A): N 122.551 122.551 123.635 -1.084 RESID 47 (A): HA 4.128 4.128 3.942 0.186 RESID 47 (A): C 180.095 180.095 179.003 1.092 RESID 47 (A): CA 55.403 55.403 55.397 0.006 RESID 47 (A): CB 17.705 17.705 18.307 -0.602 RESID 47 (A): H 8.135 8.135 7.959 0.176 RESID 48 (R): N 118.945 118.945 118.995 -0.050 RESID 48 (R): HA 4.057 4.057 4.047 0.010 RESID 48 (R): C 179.960 179.960 179.062 0.898 RESID 48 (R): CA 59.287 59.287 59.412 -0.125 RESID 48 (R): CB 29.452 29.452 30.358 -0.906 RESID 48 (R): H 8.655 8.655 8.013 0.642 RESID 49 (K): N 119.557 119.557 117.157 2.400 RESID 49 (K): HA 4.057 4.057 4.259 -0.202 RESID 49 (K): C 178.288 178.288 178.272 0.016 RESID 49 (K): CA 58.970 58.970 58.228 0.742 RESID 49 (K): CB 32.653 32.653 32.045 0.608 RESID 49 (K): H 8.058 8.058 7.584 0.474 RESID 50 (Q): N 115.215 115.215 117.309 -2.094 RESID 50 (Q): HA 4.377 4.377 4.480 -0.103 RESID 50 (Q): C 176.439 176.439 176.223 0.216 RESID 50 (Q): CA 55.973 55.973 55.133 0.840 RESID 50 (Q): CB 29.808 29.808 28.845 0.963 RESID 50 (Q): H 7.938 7.938 7.773 0.165 RESID 51 (G): N 109.413 109.413 108.944 0.469 RESID 51 (G): C 174.570 174.570 174.328 0.242 RESID 51 (G): CA 46.595 46.595 45.885 0.710 RESID 51 (G): H 8.070 8.070 7.679 0.391 RESID 52 (R): N 119.414 119.414 119.565 -0.151 RESID 52 (R): HA 4.902 4.902 4.903 -0.001 RESID 52 (R): C 173.093 173.093 174.180 -1.087 RESID 52 (R): CA 52.977 52.977 52.106 0.871 RESID 52 (R): CB 32.410 32.410 30.815 1.595 RESID 52 (R): H 7.950 7.950 8.052 -0.102 RESID 53 (P): HA 5.074 5.074 5.109 -0.035 RESID 53 (P): C 174.179 174.179 175.802 -1.623 RESID 53 (P): CA 61.977 61.977 62.209 -0.232 RESID 53 (P): CB 32.534 32.534 33.087 -0.553 RESID 54 (I): N 115.161 115.161 120.060 -4.899 RESID 54 (I): HA 4.958 4.958 4.955 0.003 RESID 54 (I): C 172.097 172.097 173.902 -1.805 RESID 54 (I): CA 58.773 58.773 59.189 -0.416 RESID 54 (I): CB 41.735 41.735 41.104 0.631 RESID 54 (I): H 7.718 7.718 8.416 -0.698 RESID 55 (V): N 126.019 126.019 130.281 -4.262 RESID 55 (V): HA 4.880 4.880 4.438 0.442 RESID 55 (V): C 173.844 173.844 174.934 -1.090 RESID 55 (V): CA 60.293 60.293 61.019 -0.726 RESID 55 (V): CB 33.268 33.268 31.767 1.501 RESID 55 (V): H 8.352 8.352 8.878 -0.526 RESID 56 (V): N 127.584 127.584 128.171 -0.587 RESID 56 (V): HA 4.441 4.441 4.373 0.068 RESID 56 (V): C 173.968 173.968 175.403 -1.435 RESID 56 (V): CA 60.543 60.543 60.737 -0.194 RESID 56 (V): CB 34.380 34.380 31.178 3.202 RESID 56 (V): H 9.291 9.291 8.627 0.664 RESID 57 (F): N 125.432 125.432 128.758 -3.326 RESID 57 (F): HA 4.930 4.930 4.912 0.018 RESID 57 (F): C 174.987 174.987 175.119 -0.132 RESID 57 (F): CA 58.208 58.208 57.599 0.609 RESID 57 (F): CB 39.886 39.886 38.368 1.518 RESID 57 (F): H 8.585 8.585 8.828 -0.243 RESID 58 (V): N 123.763 123.763 122.925 0.838 RESID 58 (V): HA 4.202 4.202 4.250 -0.048 RESID 58 (V): C 174.791 174.791 175.082 -0.291 RESID 58 (V): CA 60.881 60.881 60.456 0.425 RESID 58 (V): CB 34.712 34.712 34.289 0.423 RESID 58 (V): H 9.008 9.008 8.257 0.751 RESID 59 (R): N 127.924 127.924 124.828 3.096 RESID 59 (R): HA 4.582 4.582 4.739 -0.157 RESID 59 (R): C 177.755 177.755 178.003 -0.248 RESID 59 (R): CA 56.538 56.538 55.885 0.653 RESID 59 (R): CB 30.513 30.513 31.391 -0.878 RESID 59 (R): H 8.820 8.820 8.738 0.082 RESID 60 (G): N 110.441 110.441 115.077 -4.636 RESID 60 (G): C 174.818 174.818 174.826 -0.008 RESID 60 (G): CA 46.988 46.988 46.264 0.724 RESID 60 (G): H 8.200 8.200 8.644 -0.444 RESID 61 (G): N 109.411 109.411 107.054 2.357 RESID 61 (G): C 174.550 174.550 174.701 -0.151 RESID 61 (G): CA 45.431 45.431 45.071 0.360 RESID 61 (G): H 7.995 7.995 8.279 -0.284 RESID 62 (D): N 122.920 122.920 120.988 1.932 RESID 62 (D): HA 5.021 5.021 4.954 0.067 RESID 62 (D): C 176.247 176.247 175.130 1.117 RESID 62 (D): CA 52.527 52.527 53.677 -1.150 RESID 62 (D): CB 39.815 39.815 42.652 -2.837 RESID 62 (D): H 8.090 8.090 7.726 0.364 RESID 63 (D): N 121.058 121.058 125.849 -4.791 RESID 63 (D): HA 4.266 4.266 4.456 -0.190 RESID 63 (D): C 178.418 178.418 177.212 1.206 RESID 63 (D): CA 57.341 57.341 56.363 0.978 RESID 63 (D): CB 41.572 41.572 41.700 -0.128 RESID 63 (D): H 8.023 8.023 8.796 -0.773 RESID 64 (E): N 119.564 119.564 119.879 -0.315 RESID 64 (E): HA 4.051 4.051 4.053 -0.002 RESID 64 (E): C 178.321 178.321 178.878 -0.557 RESID 64 (E): CA 59.382 59.382 59.006 0.376 RESID 64 (E): CB 29.044 29.044 29.681 -0.637 RESID 64 (E): H 8.760 8.760 7.814 0.946 RESID 65 (R): N 119.839 119.839 118.281 1.558 RESID 65 (R): HA 4.196 4.196 4.307 -0.111 RESID 65 (R): C 178.305 178.305 178.541 -0.236 RESID 65 (R): CA 59.052 59.052 58.141 0.911 RESID 65 (R): CB 30.637 30.637 29.540 1.097 RESID 65 (R): H 7.643 7.643 8.038 -0.395 RESID 66 (A): N 118.984 118.984 121.332 -2.348 RESID 66 (A): HA 3.866 3.866 4.065 -0.199 RESID 66 (A): C 178.638 178.638 179.725 -1.087 RESID 66 (A): CA 55.466 55.466 54.905 0.561 RESID 66 (A): CB 18.361 18.361 18.077 0.284 RESID 66 (A): H 7.782 7.782 8.137 -0.355 RESID 67 (K): N 117.711 117.711 118.916 -1.205 RESID 67 (K): HA 4.019 4.019 3.983 0.036 RESID 67 (K): C 178.363 178.363 178.933 -0.570 RESID 67 (K): CA 59.573 59.573 59.719 -0.146 RESID 67 (K): CB 32.224 32.224 32.222 0.002 RESID 67 (K): H 8.010 8.010 7.462 0.548 RESID 68 (D): N 119.581 119.581 120.178 -0.597 RESID 68 (D): HA 4.414 4.414 4.446 -0.032 RESID 68 (D): C 179.235 179.235 178.871 0.364 RESID 68 (D): CA 57.494 57.494 57.433 0.061 RESID 68 (D): CB 41.387 41.387 40.589 0.798 RESID 68 (D): H 7.999 7.999 7.757 0.242 RESID 69 (I): N 119.307 119.307 120.177 -0.870 RESID 69 (I): HA 3.593 3.593 3.688 -0.095 RESID 69 (I): C 176.927 176.927 177.875 -0.948 RESID 69 (I): CA 65.226 65.226 65.014 0.212 RESID 69 (I): CB 37.863 37.863 37.728 0.135 RESID 69 (I): H 8.283 8.283 7.758 0.525 RESID 70 (A): N 121.395 121.395 122.645 -1.250 RESID 70 (A): HA 3.732 3.732 3.734 -0.002 RESID 70 (A): C 178.770 178.770 179.132 -0.362 RESID 70 (A): CA 55.541 55.541 55.122 0.419 RESID 70 (A): CB 18.144 18.144 17.524 0.620 RESID 70 (A): H 8.200 8.200 7.935 0.265 RESID 71 (E): N 116.210 116.210 120.057 -3.847 RESID 71 (E): HA 4.146 4.146 4.149 -0.003 RESID 71 (E): C 179.215 179.215 178.682 0.533 RESID 71 (E): CA 59.433 59.433 59.346 0.087 RESID 71 (E): CB 29.584 29.584 29.799 -0.215 RESID 71 (E): H 8.402 8.402 8.070 0.332 RESID 72 (Y): N 121.372 121.372 120.792 0.580 RESID 72 (Y): HA 4.202 4.202 4.122 0.080 RESID 72 (Y): C 176.699 176.699 177.337 -0.638 RESID 72 (Y): CA 61.306 61.306 61.655 -0.349 RESID 72 (Y): CB 38.239 38.239 38.380 -0.141 RESID 72 (Y): H 8.031 8.031 7.636 0.395 RESID 73 (A): N 119.994 119.994 119.813 0.181 RESID 73 (A): HA 3.611 3.611 3.829 -0.218 RESID 73 (A): C 178.786 178.786 179.461 -0.675 RESID 73 (A): CA 55.171 55.171 55.132 0.039 RESID 73 (A): CB 18.501 18.501 18.001 0.500 RESID 73 (A): H 8.588 8.588 8.050 0.537 RESID 74 (Q): N 116.775 116.775 118.785 -2.010 RESID 74 (Q): HA 4.307 4.307 4.082 0.225 RESID 74 (Q): C 180.672 180.672 178.004 2.668 RESID 74 (Q): CA 59.176 59.176 58.681 0.495 RESID 74 (Q): CB 29.197 29.197 28.941 0.256 RESID 74 (Q): H 8.382 8.382 8.165 0.217 RESID 75 (K): N 122.969 122.969 118.792 4.177 RESID 75 (K): HA 4.056 4.056 4.071 -0.015 RESID 75 (K): C 178.547 178.547 178.648 -0.101 RESID 75 (K): CA 59.227 59.227 58.559 0.668 RESID 75 (K): CB 31.763 31.763 32.332 -0.569 RESID 75 (K): H 8.248 8.248 7.633 0.615 RESID 76 (E): N 117.058 117.058 115.622 1.436 RESID 76 (E): HA 4.095 4.095 4.221 -0.126 RESID 76 (E): C 176.070 176.070 176.791 -0.721 RESID 76 (E): CA 55.858 55.858 55.716 0.142 RESID 76 (E): CB 29.798 29.798 29.443 0.355 RESID 76 (E): H 7.522 7.522 7.531 -0.009 RESID 77 (G): N 106.537 106.537 107.287 -0.750 RESID 77 (G): C 174.570 174.570 174.703 -0.133 RESID 77 (G): CA 45.479 45.479 45.445 0.034 RESID 77 (G): H 7.797 7.797 7.609 0.188 RESID 78 (L): N 121.257 121.257 119.459 1.798 RESID 78 (L): HA 4.406 4.406 4.507 -0.101 RESID 78 (L): C 176.139 176.139 176.923 -0.784 RESID 78 (L): CA 54.304 54.304 53.647 0.657 RESID 78 (L): CB 42.112 42.112 43.126 -1.014 RESID 78 (L): H 8.008 8.008 7.722 0.286 RESID 79 (R): N 121.135 121.135 122.624 -1.489 RESID 79 (R): HA 4.404 4.404 4.259 0.145 RESID 79 (R): C 174.598 174.598 175.246 -0.648 RESID 79 (R): CA 55.884 55.884 56.270 -0.387 RESID 79 (R): CB 31.367 31.367 29.653 1.714 RESID 79 (R): H 8.062 8.062 8.083 -0.021 RESID 80 (V): N 123.517 123.517 126.705 -3.188 RESID 80 (V): HA 4.765 4.765 4.799 -0.034 RESID 80 (V): C 175.373 175.373 175.062 0.311 RESID 80 (V): CA 61.637 61.637 61.149 0.488 RESID 80 (V): CB 34.003 34.003 32.170 1.833 RESID 80 (V): H 8.377 8.377 8.525 -0.148 RESID 81 (I): N 129.083 129.083 130.048 -0.965 RESID 81 (I): HA 4.883 4.883 4.760 0.123 RESID 81 (I): C 173.899 173.899 175.102 -1.203 RESID 81 (I): CA 59.726 59.726 59.655 0.071 RESID 81 (I): CB 41.082 41.082 39.503 1.579 RESID 81 (I): H 8.812 8.812 8.736 0.076 RESID 82 (V): N 126.531 126.531 129.227 -2.696 RESID 82 (V): HA 4.987 4.987 4.537 0.450 RESID 82 (V): C 174.164 174.164 175.160 -0.996 RESID 82 (V): CA 60.324 60.324 61.881 -1.557 RESID 82 (V): CB 34.417 34.417 32.368 2.049 RESID 82 (V): H 9.085 9.085 8.290 0.795 RESID 83 (I): N 127.143 127.143 129.340 -2.197 RESID 83 (I): HA 4.904 4.904 4.901 0.003 RESID 83 (I): C 174.044 174.044 175.633 -1.589 RESID 83 (I): CA 60.016 60.016 60.317 -0.301 RESID 83 (I): CB 39.816 39.816 38.706 1.110 RESID 83 (I): H 9.391 9.391 8.561 0.830 RESID 84 (I): N 126.750 126.750 129.124 -2.374 RESID 84 (I): HA 4.446 4.446 4.593 -0.147 RESID 84 (I): C 174.788 174.788 176.012 -1.224 RESID 84 (I): CA 61.052 61.052 60.762 0.290 RESID 84 (I): CB 40.032 40.032 38.373 1.659 RESID 84 (I): H 8.714 8.714 8.739 -0.025 RESID 85 (V): N 127.160 127.160 130.715 -3.555 RESID 85 (V): HA 4.979 4.979 4.675 0.304 RESID 85 (V): C 176.539 176.539 174.982 1.557 RESID 85 (V): CA 60.062 60.062 61.687 -1.625 RESID 85 (V): CB 31.874 31.874 31.592 0.282 RESID 85 (V): H 8.464 8.464 8.943 -0.479 RESID 86 (S): N 121.723 121.723 121.741 -0.018 RESID 86 (S): HA 4.490 4.490 4.931 -0.441 RESID 86 (S): C 172.447 172.447 174.709 -2.262 RESID 86 (S): CA 58.131 58.131 57.524 0.607 RESID 86 (S): CB 64.121 64.121 66.459 -2.338 RESID 86 (S): H 8.725 8.725 8.855 -0.130 RESID 87 (Q): N 121.657 121.657 122.797 -1.140 RESID 87 (Q): HA 4.569 4.569 4.016 0.553 RESID 87 (Q): C 175.732 175.732 175.340 0.392 RESID 87 (Q): CA 56.426 56.426 57.885 -1.459 RESID 87 (Q): CB 29.119 29.119 28.784 0.335 RESID 87 (Q): H 8.516 8.516 8.660 -0.144 RESID 88 (D): N 121.146 121.146 121.124 0.022 RESID 88 (D): HA 4.700 4.700 4.584 0.116 RESID 88 (D): C 175.752 175.752 176.465 -0.713 RESID 88 (D): CA 53.079 53.079 55.010 -1.931 RESID 88 (D): CB 41.203 41.203 40.171 1.032 RESID 88 (D): H 8.459 8.459 8.113 0.346 RESID 89 (E): N 125.736 125.736 124.426 1.310 RESID 89 (E): HA 3.934 3.934 4.008 -0.074 RESID 89 (E): C 178.820 178.820 178.287 0.533 RESID 89 (E): CA 59.544 59.544 59.255 0.289 RESID 89 (E): CB 29.627 29.627 29.894 -0.267 RESID 89 (E): H 8.840 8.840 8.643 0.198 RESID 90 (E): N 119.813 119.813 119.550 0.263 RESID 90 (E): HA 4.236 4.236 4.057 0.179 RESID 90 (E): C 178.385 178.385 178.803 -0.418 RESID 90 (E): CA 58.807 58.807 59.236 -0.429 RESID 90 (E): CB 29.177 29.177 29.219 -0.042 RESID 90 (E): H 8.300 8.300 8.744 -0.444 RESID 91 (A): N 123.211 123.211 122.467 0.744 RESID 91 (A): HA 4.131 4.131 4.221 -0.090 RESID 91 (A): C 181.895 181.895 179.708 2.187 RESID 91 (A): CA 54.700 54.700 54.731 -0.031 RESID 91 (A): CB 17.881 17.881 17.958 -0.077 RESID 91 (A): H 7.670 7.670 8.273 -0.603 RESID 92 (L): N 118.903 118.903 118.991 -0.088 RESID 92 (L): HA 4.005 4.005 3.878 0.127 RESID 92 (L): C 177.951 177.951 179.233 -1.282 RESID 92 (L): CA 57.950 57.950 58.029 -0.079 RESID 92 (L): CB 42.182 42.182 41.518 0.664 RESID 92 (L): H 8.190 8.190 7.913 0.277 RESID 93 (R): N 118.916 118.916 118.711 0.205 RESID 93 (R): HA 4.098 4.098 4.008 0.090 RESID 93 (R): C 178.775 178.775 178.751 0.024 RESID 93 (R): CA 59.342 59.342 59.968 -0.626 RESID 93 (R): CB 30.145 30.145 30.066 0.079 RESID 93 (R): H 7.868 7.868 7.742 0.126 RESID 94 (K): N 118.989 118.989 119.207 -0.218 RESID 94 (K): HA 4.057 4.057 4.094 -0.037 RESID 94 (K): C 179.270 179.270 179.197 0.073 RESID 94 (K): CA 59.235 59.235 59.706 -0.471 RESID 94 (K): CB 32.434 32.434 32.191 0.243 RESID 94 (K): H 8.236 8.236 8.278 -0.042 RESID 95 (G): N 107.084 107.084 106.671 0.413 RESID 95 (G): C 175.285 175.285 175.974 -0.689 RESID 95 (G): CA 47.045 47.045 46.824 0.221 RESID 95 (G): H 8.296 8.296 7.920 0.376 RESID 96 (Y): N 121.591 121.591 123.670 -2.079 RESID 96 (Y): HA 4.046 4.046 4.126 -0.080 RESID 96 (Y): C 176.428 176.428 177.649 -1.221 RESID 96 (Y): CA 61.444 61.444 61.515 -0.071 RESID 96 (Y): CB 38.590 38.590 38.617 -0.027 RESID 96 (Y): H 8.372 8.372 8.020 0.352 RESID 97 (E): N 117.883 117.883 117.566 0.317 RESID 97 (E): HA 3.831 3.831 3.787 0.044 RESID 97 (E): C 178.775 178.775 178.801 -0.026 RESID 97 (E): CA 59.249 59.249 59.124 0.125 RESID 97 (E): CB 29.542 29.542 29.494 0.048 RESID 97 (E): H 8.205 8.205 8.222 -0.017 RESID 98 (D): N 117.644 117.644 120.213 -2.569 RESID 98 (D): HA 4.345 4.345 4.371 -0.026 RESID 98 (D): C 177.978 177.978 178.359 -0.381 RESID 98 (D): CA 57.113 57.113 57.113 0.000 RESID 98 (D): CB 41.991 41.991 41.009 0.982 RESID 98 (D): H 8.139 8.139 7.985 0.154 RESID 99 (K): N 116.691 116.691 118.517 -1.826 RESID 99 (K): HA 4.024 4.024 4.210 -0.186 RESID 99 (K): C 178.061 178.061 178.937 -0.876 RESID 99 (K): CA 58.006 58.006 58.593 -0.587 RESID 99 (K): CB 32.376 32.376 32.468 -0.092 RESID 99 (K): H 7.886 7.886 7.644 0.242 RESID 100 (K): N 120.645 120.645 120.109 0.536 RESID 100 (K): HA 4.074 4.074 4.198 -0.124 RESID 100 (K): C 180.486 180.486 178.507 1.979 RESID 100 (K): CA 58.183 58.183 58.761 -0.578 RESID 100 (K): CB 31.366 31.366 31.979 -0.613 RESID 100 (K): H 8.395 8.395 7.694 0.701 RESID 101 (K): N 119.297 119.297 117.938 1.359 RESID 101 (K): HA 4.082 4.082 4.012 0.070 RESID 101 (K): C 177.669 177.669 178.273 -0.604 RESID 101 (K): CA 58.466 58.466 58.423 0.043 RESID 101 (K): CB 32.245 32.245 32.347 -0.102 RESID 101 (K): H 7.713 7.713 7.481 0.232 RESID 102 (K): N 116.847 116.847 115.721 1.126 RESID 102 (K): HA 4.093 4.093 4.095 -0.002 RESID 102 (K): C 176.357 176.357 176.623 -0.266 RESID 102 (K): CA 55.789 55.789 54.893 0.896 RESID 102 (K): CB 32.003 32.003 32.157 -0.154 RESID 102 (K): H 7.124 7.124 7.355 -0.231 RESID 103 (G): N 105.781 105.781 106.078 -0.297 RESID 103 (G): C 174.378 174.378 174.644 -0.266 RESID 103 (G): CA 45.054 45.054 44.792 0.262 RESID 103 (G): H 7.771 7.771 7.302 0.469 RESID 104 (Y): N 119.257 119.257 120.023 -0.766 RESID 104 (Y): HA 4.938 4.938 4.671 0.267 RESID 104 (Y): C 175.223 175.223 175.612 -0.389 RESID 104 (Y): CA 54.451 54.451 55.969 -1.518 RESID 104 (Y): CB 37.745 37.745 37.800 -0.055 RESID 104 (Y): H 6.914 6.914 7.458 -0.544 RESID 105 (D): N 122.574 122.574 126.449 -3.875 RESID 105 (D): HA 4.781 4.781 4.571 0.210 RESID 105 (D): C 174.818 174.818 175.274 -0.456 RESID 105 (D): CA 54.215 54.215 55.200 -0.985 RESID 105 (D): CB 41.801 41.801 40.884 0.917 RESID 105 (D): H 8.223 8.223 8.611 -0.388 RESID 106 (V): N 121.990 121.990 123.403 -1.413 RESID 106 (V): HA 5.257 5.257 4.722 0.535 RESID 106 (V): C 173.835 173.835 175.522 -1.687 RESID 106 (V): CA 60.042 60.042 61.275 -1.233 RESID 106 (V): CB 34.379 34.379 33.171 1.208 RESID 106 (V): H 7.876 7.876 7.901 -0.025 RESID 107 (Y): N 125.444 125.444 127.358 -1.914 RESID 107 (Y): HA 5.007 5.007 4.896 0.111 RESID 107 (Y): C 174.765 174.765 175.009 -0.244 RESID 107 (Y): CA 56.065 56.065 56.724 -0.659 RESID 107 (Y): CB 41.889 41.889 42.167 -0.278 RESID 107 (Y): H 9.400 9.400 9.202 0.198 RESID 108 (T): N 111.100 111.100 114.781 -3.681 RESID 108 (T): HA 5.212 5.212 5.207 0.005 RESID 108 (T): C 174.350 174.350 173.759 0.591 RESID 108 (T): CA 59.514 59.514 59.988 -0.474 RESID 108 (T): CB 70.911 70.911 70.696 0.215 RESID 108 (T): H 8.801 8.801 8.369 0.432 RESID 109 (S): N 114.650 114.650 117.394 -2.744 RESID 109 (S): HA 4.901 4.901 4.995 -0.094 RESID 109 (S): C 172.399 172.399 173.505 -1.106 RESID 109 (S): CA 57.974 57.974 57.479 0.495 RESID 109 (S): CB 67.764 67.764 66.664 1.100 RESID 109 (S): H 8.565 8.565 8.440 0.125 RESID 110 (R): N 119.807 119.807 122.354 -2.547 RESID 110 (R): HA 5.009 5.009 4.710 0.299 RESID 110 (R): C 175.995 175.995 175.789 0.206 RESID 110 (R): CA 56.009 56.009 56.952 -0.943 RESID 110 (R): CB 31.817 31.817 31.286 0.531 RESID 110 (R): H 8.948 8.948 8.657 0.291 RESID 111 (N): N 110.690 110.690 112.582 -1.892 RESID 111 (N): HA 4.633 4.633 4.854 -0.221 RESID 111 (N): C 174.460 174.460 175.181 -0.721 RESID 111 (N): CA 51.370 51.370 52.041 -0.671 RESID 111 (N): CB 40.117 40.117 40.624 -0.507 RESID 111 (N): H 7.426 7.426 7.519 -0.093 RESID 112 (E): N 119.451 119.451 119.147 0.304 RESID 112 (E): HA 3.808 3.808 4.041 -0.233 RESID 112 (E): C 176.445 176.445 177.751 -1.306 RESID 112 (E): CA 60.193 60.193 59.813 0.380 RESID 112 (E): CB 30.606 30.606 29.499 1.107 RESID 112 (E): H 9.529 9.529 8.804 0.725 RESID 113 (D): N 120.739 120.739 119.760 0.979 RESID 113 (D): HA 4.369 4.369 4.362 0.007 RESID 113 (D): C 179.043 179.043 178.589 0.454 RESID 113 (D): CA 58.105 58.105 57.977 0.128 RESID 113 (D): CB 40.947 40.947 40.593 0.353 RESID 113 (D): H 8.256 8.256 8.397 -0.141 RESID 114 (E): N 119.817 119.817 120.534 -0.717 RESID 114 (E): HA 4.050 4.050 3.871 0.179 RESID 114 (E): C 178.770 178.770 178.746 0.024 RESID 114 (E): CA 59.240 59.240 59.286 -0.046 RESID 114 (E): CB 30.656 30.656 29.515 1.141 RESID 114 (E): H 8.577 8.577 7.796 0.781 RESID 115 (A): N 121.470 121.470 121.867 -0.397 RESID 115 (A): HA 4.055 4.055 4.043 0.012 RESID 115 (A): C 178.962 178.962 179.121 -0.159 RESID 115 (A): CA 55.213 55.213 55.148 0.065 RESID 115 (A): CB 19.857 19.857 18.438 1.419 RESID 115 (A): H 8.358 8.358 7.973 0.385 RESID 116 (K): N 117.285 117.285 118.411 -1.126 RESID 116 (K): HA 3.658 3.658 3.986 -0.328 RESID 116 (K): C 178.583 178.583 178.835 -0.252 RESID 116 (K): CA 60.917 60.917 59.451 1.466 RESID 116 (K): CB 32.811 32.811 32.313 0.498 RESID 116 (K): H 8.350 8.350 8.091 0.259 RESID 117 (K): N 118.433 118.433 119.414 -0.981 RESID 117 (K): HA 3.986 3.986 3.974 0.012 RESID 117 (K): C 179.380 179.380 179.162 0.218 RESID 117 (K): CA 59.605 59.605 59.638 -0.033 RESID 117 (K): CB 32.382 32.382 32.380 0.002 RESID 117 (K): H 7.345 7.345 7.636 -0.291 RESID 118 (K): N 118.166 118.166 118.625 -0.459 RESID 118 (K): HA 3.939 3.939 3.907 0.032 RESID 118 (K): C 178.088 178.088 179.002 -0.914 RESID 118 (K): CA 57.556 57.556 57.813 -0.257 RESID 118 (K): CB 31.140 31.140 31.640 -0.500 RESID 118 (K): H 8.130 8.130 7.616 0.514 RESID 119 (L): N 120.654 120.654 121.274 -0.620 RESID 119 (L): HA 3.784 3.784 3.962 -0.178 RESID 119 (L): C 177.567 177.567 178.185 -0.618 RESID 119 (L): CA 57.914 57.914 57.742 0.172 RESID 119 (L): CB 42.174 42.174 41.751 0.423 RESID 119 (L): H 8.592 8.592 7.898 0.694 RESID 120 (K): N 118.314 118.314 118.824 -0.510 RESID 120 (K): HA 3.545 3.545 3.711 -0.166 RESID 120 (K): C 178.624 178.624 178.812 -0.188 RESID 120 (K): CA 60.290 60.290 59.897 0.393 RESID 120 (K): CB 31.764 31.764 32.104 -0.340 RESID 120 (K): H 7.753 7.753 7.642 0.111 RESID 121 (E): N 118.446 118.446 119.252 -0.806 RESID 121 (E): HA 4.006 4.006 4.199 -0.193 RESID 121 (E): C 178.744 178.744 178.340 0.404 RESID 121 (E): CA 59.539 59.539 58.968 0.571 RESID 121 (E): CB 29.363 29.363 29.352 0.011 RESID 121 (E): H 7.777 7.777 7.886 -0.109 RESID 122 (A): N 121.333 121.333 120.605 0.728 RESID 122 (A): HA 3.956 3.956 4.097 -0.141 RESID 122 (A): C 179.973 179.973 179.364 0.609 RESID 122 (A): CA 54.960 54.960 54.487 0.473 RESID 122 (A): CB 18.428 18.428 18.705 -0.277 RESID 122 (A): H 8.229 8.229 7.285 0.944 RESID 123 (L): N 118.790 118.790 118.486 0.304 RESID 123 (L): HA 3.780 3.780 3.952 -0.172 RESID 123 (L): C 179.703 179.703 179.150 0.553 RESID 123 (L): CA 57.889 57.889 57.088 0.801 RESID 123 (L): CB 40.852 40.852 41.650 -0.798 RESID 123 (L): H 8.177 8.177 7.668 0.509 RESID 124 (E): N 120.881 120.881 118.296 2.585 RESID 124 (E): HA 4.144 4.144 4.378 -0.234 RESID 124 (E): C 179.732 179.732 178.563 1.169 RESID 124 (E): CA 59.439 59.439 58.656 0.783 RESID 124 (E): CB 29.520 29.520 29.452 0.068 RESID 124 (E): H 8.393 8.393 8.076 0.317 RESID 125 (K): N 119.526 119.526 117.829 1.697 RESID 125 (K): HA 4.259 4.259 4.095 0.164 RESID 125 (K): C 177.862 177.862 178.482 -0.620 RESID 125 (K): CA 57.945 57.945 58.896 -0.951 RESID 125 (K): CB 32.357 32.357 32.410 -0.053 RESID 125 (K): H 8.290 8.290 7.509 0.781 RESID 126 (S): N 114.103 114.103 110.639 3.464 RESID 126 (S): HA 4.385 4.385 4.431 -0.046 RESID 126 (S): C 174.460 174.460 175.255 -0.795 RESID 126 (S): CA 59.611 59.611 59.306 0.305 RESID 126 (S): CB 63.479 63.479 64.069 -0.590 RESID 126 (S): H 7.702 7.702 7.644 0.058 RESID 127 (G): N 108.584 108.584 110.104 -1.520 RESID 127 (G): C 174.103 174.103 173.651 0.452 RESID 127 (G): CA 45.437 45.437 44.861 0.576 RESID 127 (G): H 7.933 7.933 7.425 0.508 RESID 128 (S): N 115.990 115.990 116.536 -0.546 RESID 128 (S): HA 4.590 4.590 4.097 0.493 RESID 128 (S): C 174.412 174.412 173.649 0.763 RESID 128 (S): CA 57.986 57.986 59.282 -1.296 RESID 128 (S): CB 63.336 63.336 62.568 0.768 RESID 128 (S): H 8.091 8.091 8.451 -0.360 RESID 129 (L): N 125.492 125.492 118.947 6.545 RESID 129 (L): HA 4.441 4.441 4.400 0.041 RESID 129 (L): C 177.084 177.084 176.589 0.495 RESID 129 (L): CA 54.876 54.876 55.029 -0.153 RESID 129 (L): CB 42.309 42.309 42.778 -0.469 RESID 129 (L): H 8.262 8.262 7.748 0.514 RESID 130 (E): N 121.006 121.006 120.358 0.648 RESID 130 (E): HA 3.975 3.975 4.334 -0.359 RESID 130 (E): C 176.435 176.435 175.084 1.351 RESID 130 (E): CA 56.812 56.812 55.079 1.733 RESID 130 (E): CB 30.279 30.279 29.982 0.297 RESID 130 (E): H 8.398 8.398 8.396 0.002 RESID 131 (H): HA 4.591 4.591 4.485 0.106 RESID 131 (H): C 174.179 174.179 174.944 -0.765 RESID 131 (H): CA 56.149 56.149 56.351 -0.202 RESID 131 (H): CB 30.831 30.831 29.392 1.439 RESID 132 (H): N 125.794 125.794 124.853 0.941 RESID 132 (H): HA 4.416 4.416 4.497 -0.081 RESID 132 (H): C 179.523 179.523 175.531 3.992 RESID 132 (H): CA 57.516 57.516 55.783 1.733 RESID 132 (H): CB 31.008 31.008 31.057 -0.049 RESID 132 (H): H 7.935 7.935 8.123 -0.188 N HA C CA CB H RESID 3 (V): -1.760 0.488 -1.013 -1.386 1.137 -0.149 RESID 4 (V): -2.295 -0.043 -1.865 -0.958 0.811 0.085 RESID 5 (I): -1.456 0.262 -0.678 -0.859 0.208 -0.212 RESID 6 (L): -0.738 0.150 -1.515 -0.167 2.433 0.701 RESID 7 (V): -2.918 0.208 -1.182 -0.025 1.062 0.102 RESID 8 (L): -0.971 0.150 -1.110 -0.211 0.922 0.483 RESID 9 (T): -2.021 -0.242 -2.227 0.249 -0.174 -0.269 RESID 10 (G): -4.965 ----- 0.136 -0.733 ----- -1.018 RESID 11 (D): -0.774 0.077 0.139 -0.121 1.006 -0.200 RESID 12 (E): ----- 0.108 0.434 -0.375 -0.708 ----- RESID 13 (R): 2.096 0.086 1.065 0.502 -0.458 0.436 RESID 14 (I): 1.081 -0.092 0.276 0.485 -0.428 0.108 RESID 15 (A): 0.551 -0.200 -0.062 0.729 0.020 -0.154 RESID 16 (E): -1.198 0.353 -0.108 -0.943 -0.212 0.069 RESID 17 (E): -0.244 0.018 0.750 0.094 -0.438 0.486 RESID 18 (L): -0.020 0.066 -0.484 -0.219 -0.863 0.271 RESID 19 (R): 2.379 -0.343 0.340 1.203 -0.485 0.786 RESID 20 (K): -0.283 -0.042 -0.034 0.190 0.326 0.025 RESID 21 (E): 1.195 -0.091 -0.171 0.020 0.007 0.099 RESID 22 (V): -0.293 -0.208 -1.863 -0.122 -0.306 0.407 RESID 23 (Q): -1.890 -0.328 -1.333 0.111 -0.185 -0.347 RESID 24 (K): -0.917 -0.163 -1.064 0.341 0.397 -0.429 RESID 25 (H): 0.882 -0.164 0.449 0.666 0.858 0.025 RESID 26 (D): -1.521 -0.221 -0.396 -0.809 -0.615 0.259 RESID 27 (P): ----- -0.048 0.447 0.204 -0.283 ----- RESID 28 (N): -1.585 -0.129 -0.003 0.658 -0.075 0.624 RESID 29 (V): 1.414 0.055 -1.183 -0.321 0.151 -0.063 RESID 30 (K): 2.559 -0.052 -0.769 -0.074 -0.747 0.803 RESID 31 (T): -0.192 0.583 1.186 -2.434 0.372 -0.187 RESID 32 (V): -2.795 0.224 -0.542 -0.458 -0.499 0.323 RESID 33 (P): ----- -0.023 0.012 0.230 0.462 ----- RESID 34 (T): 3.668 0.069 0.611 -0.842 -0.706 0.743 RESID 35 (K): ----- 0.146 -0.911 -0.384 0.266 ----- RESID 36 (D): 0.689 0.221 0.217 -0.623 0.436 -0.091 RESID 37 (K): ----- 0.081 -0.073 -0.233 0.421 ----- RESID 38 (E): 1.391 0.151 -0.360 -0.238 -0.195 0.332 RESID 39 (K): -0.576 0.308 -0.998 -1.062 -0.033 0.712 RESID 40 (V): -1.801 -0.069 -0.219 0.708 0.184 -0.461 RESID 41 (K): 1.419 -0.045 0.102 2.151 0.709 -0.202 RESID 42 (E): 0.564 0.030 0.787 0.386 0.640 0.599 RESID 43 (E): -0.291 0.184 0.763 0.036 -0.650 0.361 RESID 44 (I): 3.283 -0.033 -0.721 0.618 -0.269 0.375 RESID 45 (E): 0.108 0.131 0.267 -0.285 -0.259 0.242 RESID 46 (K): 1.018 -0.209 -0.016 1.568 0.961 0.359 RESID 47 (A): -1.084 0.186 1.092 0.006 -0.602 0.176 RESID 48 (R): -0.050 0.010 0.898 -0.125 -0.906 0.642 RESID 49 (K): 2.400 -0.202 0.016 0.742 0.608 0.474 RESID 50 (Q): -2.094 -0.103 0.216 0.840 0.963 0.165 RESID 51 (G): 0.469 ----- 0.242 0.710 ----- 0.391 RESID 52 (R): -0.151 -0.001 -1.087 0.871 1.595 -0.102 RESID 53 (P): ----- -0.035 -1.623 -0.232 -0.553 ----- RESID 54 (I): -4.899 0.003 -1.805 -0.416 0.631 -0.698 RESID 55 (V): -4.262 0.442 -1.090 -0.726 1.501 -0.526 RESID 56 (V): -0.587 0.068 -1.435 -0.194 3.202 0.664 RESID 57 (F): -3.326 0.018 -0.132 0.609 1.518 -0.243 RESID 58 (V): 0.838 -0.048 -0.291 0.425 0.423 0.751 RESID 59 (R): 3.096 -0.157 -0.248 0.653 -0.878 0.082 RESID 60 (G): -4.636 ----- -0.008 0.724 ----- -0.444 RESID 61 (G): 2.357 ----- -0.151 0.360 ----- -0.284 RESID 62 (D): 1.932 0.067 1.117 -1.150 -2.837 0.364 RESID 63 (D): -4.791 -0.190 1.206 0.978 -0.128 -0.773 RESID 64 (E): -0.315 -0.002 -0.557 0.376 -0.637 0.946 RESID 65 (R): 1.558 -0.111 -0.236 0.911 1.097 -0.395 RESID 66 (A): -2.348 -0.199 -1.087 0.561 0.284 -0.355 RESID 67 (K): -1.205 0.036 -0.570 -0.146 0.002 0.548 RESID 68 (D): -0.597 -0.032 0.364 0.061 0.798 0.242 RESID 69 (I): -0.870 -0.095 -0.948 0.212 0.135 0.525 RESID 70 (A): -1.250 -0.002 -0.362 0.419 0.620 0.265 RESID 71 (E): -3.847 -0.003 0.533 0.087 -0.215 0.332 RESID 72 (Y): 0.580 0.080 -0.638 -0.349 -0.141 0.395 RESID 73 (A): 0.181 -0.218 -0.675 0.039 0.500 0.537 RESID 74 (Q): -2.010 0.225 2.668 0.495 0.256 0.217 RESID 75 (K): 4.177 -0.015 -0.101 0.668 -0.569 0.615 RESID 76 (E): 1.436 -0.126 -0.721 0.142 0.355 -0.009 RESID 77 (G): -0.750 ----- -0.133 0.034 ----- 0.188 RESID 78 (L): 1.798 -0.101 -0.784 0.657 -1.014 0.286 RESID 79 (R): -1.489 0.145 -0.648 -0.387 1.714 -0.021 RESID 80 (V): -3.188 -0.034 0.311 0.488 1.833 -0.148 RESID 81 (I): -0.965 0.123 -1.203 0.071 1.579 0.076 RESID 82 (V): -2.696 0.450 -0.996 -1.557 2.049 0.795 RESID 83 (I): -2.197 0.003 -1.589 -0.301 1.110 0.830 RESID 84 (I): -2.374 -0.147 -1.224 0.290 1.659 -0.025 RESID 85 (V): -3.555 0.304 1.557 -1.625 0.282 -0.479 RESID 86 (S): -0.018 -0.441 -2.262 0.607 -2.338 -0.130 RESID 87 (Q): -1.140 0.553 0.392 -1.459 0.335 -0.144 RESID 88 (D): 0.022 0.116 -0.713 -1.931 1.032 0.346 RESID 89 (E): 1.310 -0.074 0.533 0.289 -0.267 0.198 RESID 90 (E): 0.263 0.179 -0.418 -0.429 -0.042 -0.444 RESID 91 (A): 0.744 -0.090 2.187 -0.031 -0.077 -0.603 RESID 92 (L): -0.088 0.127 -1.282 -0.079 0.664 0.277 RESID 93 (R): 0.205 0.090 0.024 -0.626 0.079 0.126 RESID 94 (K): -0.218 -0.037 0.073 -0.471 0.243 -0.042 RESID 95 (G): 0.413 ----- -0.689 0.221 ----- 0.376 RESID 96 (Y): -2.079 -0.080 -1.221 -0.071 -0.027 0.352 RESID 97 (E): 0.317 0.044 -0.026 0.125 0.048 -0.017 RESID 98 (D): -2.569 -0.026 -0.381 0.000 0.982 0.154 RESID 99 (K): -1.826 -0.186 -0.876 -0.587 -0.092 0.242 RESID 100 (K): 0.536 -0.124 1.979 -0.578 -0.613 0.701 RESID 101 (K): 1.359 0.070 -0.604 0.043 -0.102 0.232 RESID 102 (K): 1.126 -0.002 -0.266 0.896 -0.154 -0.231 RESID 103 (G): -0.297 ----- -0.266 0.262 ----- 0.469 RESID 104 (Y): -0.766 0.267 -0.389 -1.518 -0.055 -0.544 RESID 105 (D): -3.875 0.210 -0.456 -0.985 0.917 -0.388 RESID 106 (V): -1.413 0.535 -1.687 -1.233 1.208 -0.025 RESID 107 (Y): -1.914 0.111 -0.244 -0.659 -0.278 0.198 RESID 108 (T): -3.681 0.005 0.591 -0.474 0.215 0.432 RESID 109 (S): -2.744 -0.094 -1.106 0.495 1.100 0.125 RESID 110 (R): -2.547 0.299 0.206 -0.943 0.531 0.291 RESID 111 (N): -1.892 -0.221 -0.721 -0.671 -0.507 -0.093 RESID 112 (E): 0.304 -0.233 -1.306 0.380 1.107 0.725 RESID 113 (D): 0.979 0.007 0.454 0.128 0.353 -0.141 RESID 114 (E): -0.717 0.179 0.024 -0.046 1.141 0.781 RESID 115 (A): -0.397 0.012 -0.159 0.065 1.419 0.385 RESID 116 (K): -1.126 -0.328 -0.252 1.466 0.498 0.259 RESID 117 (K): -0.981 0.012 0.218 -0.033 0.002 -0.291 RESID 118 (K): -0.459 0.032 -0.914 -0.257 -0.500 0.514 RESID 119 (L): -0.620 -0.178 -0.618 0.172 0.423 0.694 RESID 120 (K): -0.510 -0.166 -0.188 0.393 -0.340 0.111 RESID 121 (E): -0.806 -0.193 0.404 0.571 0.011 -0.109 RESID 122 (A): 0.728 -0.141 0.609 0.473 -0.277 0.944 RESID 123 (L): 0.304 -0.172 0.553 0.801 -0.798 0.509 RESID 124 (E): 2.585 -0.234 1.169 0.783 0.068 0.317 RESID 125 (K): 1.697 0.164 -0.620 -0.951 -0.053 0.781 RESID 126 (S): 3.464 -0.046 -0.795 0.305 -0.590 0.058 RESID 127 (G): -1.520 ----- 0.452 0.576 ----- 0.508 RESID 128 (S): -0.546 0.493 0.763 -1.296 0.768 -0.360 RESID 129 (L): 6.545 0.041 0.495 -0.153 -0.469 0.514 RESID 130 (E): 0.648 -0.359 1.351 1.733 0.297 0.002 RESID 131 (H): ----- 0.106 -0.765 -0.202 1.439 ----- RESID 132 (H): 0.941 -0.081 3.992 1.733 -0.049 -0.188 DATA CS_STAT_INFO N RMS: 2.009 ppm Count: 124 Average Difference: 0.421 +/- 1.973 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 140 Average Difference: -0.043 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 131 Average Difference: 0.201 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 0.741 ppm Count: 131 Average Difference: -0.000 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 122 Average Difference: -0.235 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 124 Average Difference: -0.165 +/- 0.402 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 107.261 2.081 RESID 2 (G): C 172.736 172.736 171.808 0.928 RESID 2 (G): CA 45.656 45.656 45.161 0.495 RESID 2 (G): H 8.632 8.632 8.358 0.274 RESID 3 (V): N 123.457 123.457 119.536 3.921 RESID 3 (V): HA 4.981 4.981 4.620 0.361 RESID 3 (V): C 173.780 173.780 175.043 -1.263 RESID 3 (V): CA 60.350 60.350 61.736 -1.386 RESID 3 (V): CB 36.113 36.113 35.654 0.459 RESID 3 (V): H 7.516 7.516 8.113 -0.597 RESID 4 (V): N 125.375 125.375 127.751 -2.376 RESID 4 (V): HA 4.531 4.531 4.479 0.052 RESID 4 (V): C 173.185 173.185 175.269 -2.084 RESID 4 (V): CA 60.501 60.501 61.732 -1.231 RESID 4 (V): CB 33.795 33.795 32.277 1.518 RESID 4 (V): H 8.810 8.810 8.573 0.237 RESID 5 (I): N 127.180 127.180 129.031 -1.851 RESID 5 (I): HA 4.869 4.869 4.742 0.127 RESID 5 (I): C 174.303 174.303 175.189 -0.886 RESID 5 (I): CA 59.410 59.410 60.079 -0.669 RESID 5 (I): CB 38.643 38.643 38.192 0.451 RESID 5 (I): H 8.800 8.800 9.008 -0.208 RESID 6 (L): N 129.025 129.025 129.442 -0.417 RESID 6 (L): HA 5.013 5.013 4.889 0.124 RESID 6 (L): C 174.847 174.847 176.377 -1.530 RESID 6 (L): CA 53.468 53.468 53.696 -0.228 RESID 6 (L): CB 44.293 44.293 41.905 2.388 RESID 6 (L): H 9.424 9.424 8.945 0.479 RESID 7 (V): N 123.364 123.364 126.244 -2.880 RESID 7 (V): HA 4.657 4.657 4.470 0.187 RESID 7 (V): C 174.210 174.210 175.375 -1.165 RESID 7 (V): CA 60.827 60.827 61.623 -0.796 RESID 7 (V): CB 32.253 32.253 32.104 0.149 RESID 7 (V): H 8.653 8.653 8.621 0.032 RESID 8 (L): N 130.560 130.560 130.729 -0.169 RESID 8 (L): HA 5.296 5.296 5.091 0.205 RESID 8 (L): C 175.744 175.744 176.727 -0.983 RESID 8 (L): CA 53.886 53.886 54.050 -0.163 RESID 8 (L): CB 42.496 42.496 41.501 0.995 RESID 8 (L): H 9.069 9.069 8.748 0.321 RESID 9 (T): N 112.810 112.810 113.822 -1.012 RESID 9 (T): HA 4.959 4.959 5.216 -0.257 RESID 9 (T): C 174.213 174.213 175.958 -1.745 RESID 9 (T): CA 59.948 59.948 59.415 0.533 RESID 9 (T): CB 70.756 70.756 71.397 -0.641 RESID 9 (T): H 8.028 8.028 8.189 -0.161 RESID 10 (G): N 107.740 107.740 110.380 -2.640 RESID 10 (G): C 173.064 173.064 173.450 -0.386 RESID 10 (G): CA 45.430 45.430 45.363 0.067 RESID 10 (G): H 7.827 7.827 8.912 -1.085 RESID 11 (D): N 119.119 119.119 118.293 0.826 RESID 11 (D): HA 4.853 4.853 4.677 0.176 RESID 11 (D): C 176.118 176.118 175.315 0.803 RESID 11 (D): CA 52.972 52.972 52.941 0.031 RESID 11 (D): CB 43.241 43.241 43.332 -0.091 RESID 11 (D): H 7.642 7.642 7.438 0.204 RESID 12 (E): HA 4.100 4.100 4.021 0.079 RESID 12 (E): C 178.508 178.508 177.735 0.773 RESID 12 (E): CA 58.464 58.464 59.059 -0.595 RESID 12 (E): CB 29.333 29.333 30.042 -0.709 RESID 13 (R): N 121.589 121.589 119.005 2.584 RESID 13 (R): HA 4.137 4.137 4.101 0.036 RESID 13 (R): C 179.625 179.625 178.606 1.019 RESID 13 (R): CA 59.418 59.418 58.504 0.914 RESID 13 (R): CB 29.355 29.355 29.541 -0.186 RESID 13 (R): H 8.593 8.593 7.740 0.853 RESID 14 (I): N 119.911 119.911 119.380 0.531 RESID 14 (I): HA 3.650 3.650 3.694 -0.044 RESID 14 (I): C 177.727 177.727 177.317 0.410 RESID 14 (I): CA 65.158 65.158 64.819 0.339 RESID 14 (I): CB 37.339 37.339 37.594 -0.256 RESID 14 (I): H 7.823 7.823 8.021 -0.198 RESID 15 (A): N 121.015 121.015 121.533 -0.518 RESID 15 (A): HA 3.719 3.719 3.991 -0.272 RESID 15 (A): C 178.994 178.994 179.634 -0.640 RESID 15 (A): CA 55.890 55.890 55.324 0.566 RESID 15 (A): CB 17.851 17.851 17.852 -0.001 RESID 15 (A): H 7.610 7.610 7.613 -0.003 RESID 16 (E): N 117.655 117.655 117.876 -0.221 RESID 16 (E): HA 4.134 4.134 3.835 0.299 RESID 16 (E): C 178.517 178.517 179.232 -0.715 RESID 16 (E): CA 58.279 58.279 59.096 -0.817 RESID 16 (E): CB 29.222 29.222 29.080 0.142 RESID 16 (E): H 7.808 7.808 7.649 0.159 RESID 17 (E): N 119.648 119.648 118.993 0.655 RESID 17 (E): HA 4.054 4.054 4.124 -0.070 RESID 17 (E): C 180.213 180.213 179.152 1.061 RESID 17 (E): CA 59.234 59.234 58.438 0.796 RESID 17 (E): CB 29.152 29.152 29.282 -0.130 RESID 17 (E): H 8.002 8.002 7.592 0.410 RESID 18 (L): N 119.118 119.118 119.434 -0.316 RESID 18 (L): HA 4.100 4.100 4.100 -0.000 RESID 18 (L): C 178.233 178.233 178.756 -0.523 RESID 18 (L): CA 57.806 57.806 57.843 -0.036 RESID 18 (L): CB 40.871 40.871 41.773 -0.902 RESID 18 (L): H 8.554 8.554 7.925 0.629 RESID 19 (R): N 122.158 122.158 119.744 2.414 RESID 19 (R): HA 3.815 3.815 4.144 -0.329 RESID 19 (R): C 178.686 178.686 178.550 0.136 RESID 19 (R): CA 60.916 60.916 59.904 1.012 RESID 19 (R): CB 29.339 29.339 29.981 -0.642 RESID 19 (R): H 8.274 8.274 7.989 0.285 RESID 20 (K): N 118.130 118.130 116.387 1.743 RESID 20 (K): HA 3.935 3.935 4.096 -0.161 RESID 20 (K): C 179.078 179.078 178.842 0.236 RESID 20 (K): CA 59.753 59.753 59.426 0.327 RESID 20 (K): CB 32.440 32.440 31.827 0.613 RESID 20 (K): H 7.977 7.977 7.749 0.228 RESID 21 (E): N 120.451 120.451 119.895 0.556 RESID 21 (E): HA 4.055 4.055 4.198 -0.143 RESID 21 (E): C 178.995 178.995 178.918 0.077 RESID 21 (E): CA 59.103 59.103 59.093 0.010 RESID 21 (E): CB 29.163 29.163 29.035 0.128 RESID 21 (E): H 7.813 7.813 7.688 0.125 RESID 22 (V): N 119.654 119.654 120.241 -0.587 RESID 22 (V): HA 3.440 3.440 3.672 -0.232 RESID 22 (V): C 176.428 176.428 178.065 -1.637 RESID 22 (V): CA 67.121 67.121 67.089 0.032 RESID 22 (V): CB 31.452 31.452 31.393 0.059 RESID 22 (V): H 8.146 8.146 8.087 0.059 RESID 23 (Q): N 116.884 116.884 118.245 -1.361 RESID 23 (Q): HA 3.952 3.952 4.126 -0.174 RESID 23 (Q): C 177.429 177.429 178.489 -1.060 RESID 23 (Q): CA 58.767 58.767 58.208 0.559 RESID 23 (Q): CB 28.551 28.551 28.172 0.379 RESID 23 (Q): H 7.588 7.588 7.768 -0.180 RESID 24 (K): N 116.529 116.529 117.369 -0.840 RESID 24 (K): HA 3.996 3.996 4.243 -0.247 RESID 24 (K): C 177.508 177.508 178.067 -0.559 RESID 24 (K): CA 58.414 58.414 57.543 0.871 RESID 24 (K): CB 32.917 32.917 32.487 0.430 RESID 24 (K): H 7.544 7.544 7.499 0.045 RESID 25 (H): N 119.657 119.657 119.539 0.118 RESID 25 (H): HA 4.253 4.253 4.448 -0.195 RESID 25 (H): C 175.915 175.915 174.767 1.148 RESID 25 (H): CA 59.442 59.442 58.985 0.457 RESID 25 (H): CB 31.870 31.870 31.393 0.477 RESID 25 (H): H 7.809 7.809 7.904 -0.095 RESID 26 (D): N 113.221 113.221 115.769 -2.548 RESID 26 (D): HA 4.735 4.735 5.001 -0.266 RESID 26 (D): C 173.856 173.856 174.432 -0.576 RESID 26 (D): CA 51.670 51.670 52.355 -0.685 RESID 26 (D): CB 42.366 42.366 43.356 -0.990 RESID 26 (D): H 8.358 8.358 8.116 0.242 RESID 27 (P): HA 4.566 4.566 4.725 -0.159 RESID 27 (P): C 176.845 176.845 176.382 0.463 RESID 27 (P): CA 63.877 63.877 63.671 0.206 RESID 27 (P): CB 32.285 32.285 31.974 0.311 RESID 28 (N): N 115.529 115.529 116.409 -0.880 RESID 28 (N): HA 4.672 4.672 4.819 -0.147 RESID 28 (N): C 175.632 175.632 174.814 0.818 RESID 28 (N): CA 53.815 53.815 52.855 0.960 RESID 28 (N): CB 39.094 39.094 39.698 -0.604 RESID 28 (N): H 8.570 8.570 7.949 0.621 RESID 29 (V): N 121.867 121.867 121.906 -0.039 RESID 29 (V): HA 3.884 3.884 4.116 -0.232 RESID 29 (V): C 175.085 175.085 175.926 -0.841 RESID 29 (V): CA 63.175 63.175 62.096 1.079 RESID 29 (V): CB 31.998 31.998 30.962 1.036 RESID 29 (V): H 7.465 7.465 7.326 0.139 RESID 30 (K): N 130.242 130.242 128.958 1.284 RESID 30 (K): HA 4.434 4.434 4.404 0.030 RESID 30 (K): C 175.093 175.093 175.820 -0.727 RESID 30 (K): CA 55.373 55.373 55.373 0.000 RESID 30 (K): CB 32.427 32.427 33.296 -0.869 RESID 30 (K): H 9.036 9.036 8.032 1.004 RESID 31 (T): N 113.173 113.173 114.993 -1.820 RESID 31 (T): HA 5.688 5.688 5.326 0.362 RESID 31 (T): C 174.708 174.708 174.035 0.673 RESID 31 (T): CA 58.537 58.537 60.056 -1.519 RESID 31 (T): CB 71.419 71.419 69.846 1.573 RESID 31 (T): H 8.185 8.185 8.362 -0.177 RESID 32 (V): N 122.168 122.168 126.054 -3.886 RESID 32 (V): HA 4.895 4.895 4.652 0.243 RESID 32 (V): C 173.388 173.388 174.263 -0.875 RESID 32 (V): CA 58.733 58.733 58.760 -0.027 RESID 32 (V): CB 33.904 33.904 34.081 -0.177 RESID 32 (V): H 8.968 8.968 8.706 0.262 RESID 33 (P): HA 4.974 4.974 5.064 -0.090 RESID 33 (P): C 177.848 177.848 177.913 -0.065 RESID 33 (P): CA 62.342 62.342 62.213 0.129 RESID 33 (P): CB 33.021 33.021 32.659 0.362 RESID 34 (T): N 114.266 114.266 108.885 5.381 RESID 34 (T): HA 4.118 4.118 4.031 0.087 RESID 34 (T): C 176.879 176.879 175.755 1.124 RESID 34 (T): CA 64.607 64.607 65.043 -0.436 RESID 34 (T): CB 68.311 68.311 68.931 -0.620 RESID 34 (T): H 9.033 9.033 8.261 0.772 RESID 35 (K): HA 4.245 4.245 4.165 0.080 RESID 35 (K): C 176.639 176.639 177.683 -1.044 RESID 35 (K): CA 58.134 58.134 58.248 -0.114 RESID 35 (K): CB 32.303 32.303 31.988 0.316 RESID 36 (D): N 120.993 120.993 121.203 -0.210 RESID 36 (D): HA 5.015 5.015 4.785 0.230 RESID 36 (D): C 176.202 176.202 175.303 0.899 RESID 36 (D): CA 53.436 53.436 54.160 -0.724 RESID 36 (D): CB 41.110 41.110 39.602 1.508 RESID 36 (D): H 7.726 7.726 7.991 -0.265 RESID 37 (K): HA 3.988 3.988 3.969 0.019 RESID 37 (K): C 177.948 177.948 177.992 -0.044 RESID 37 (K): CA 59.308 59.308 59.080 0.228 RESID 37 (K): CB 32.848 32.848 32.554 0.294 RESID 38 (E): N 119.141 119.141 118.095 1.046 RESID 38 (E): HA 4.250 4.250 4.137 0.113 RESID 38 (E): C 178.054 178.054 178.747 -0.693 RESID 38 (E): CA 58.502 58.502 59.322 -0.820 RESID 38 (E): CB 29.207 29.207 28.844 0.363 RESID 38 (E): H 8.883 8.883 8.626 0.257 RESID 39 (K): N 118.440 118.440 119.716 -1.276 RESID 39 (K): HA 4.507 4.507 4.068 0.439 RESID 39 (K): C 177.126 177.126 178.456 -1.330 RESID 39 (K): CA 56.307 56.307 58.221 -1.914 RESID 39 (K): CB 32.424 32.424 31.681 0.743 RESID 39 (K): H 8.064 8.064 8.100 -0.036 RESID 40 (V): N 118.130 118.130 119.724 -1.594 RESID 40 (V): HA 3.395 3.395 3.540 -0.145 RESID 40 (V): C 176.934 176.934 177.375 -0.441 RESID 40 (V): CA 67.621 67.621 66.983 0.638 RESID 40 (V): CB 31.655 31.655 31.430 0.225 RESID 40 (V): H 7.308 7.308 7.968 -0.660 RESID 41 (K): N 118.555 118.555 119.137 -0.582 RESID 41 (K): HA 3.643 3.643 3.733 -0.090 RESID 41 (K): C 178.363 178.363 178.640 -0.277 RESID 41 (K): CA 61.287 61.287 59.638 1.649 RESID 41 (K): CB 31.454 31.454 31.899 -0.445 RESID 41 (K): H 8.150 8.150 7.563 0.587 RESID 42 (E): N 119.454 119.454 118.405 1.049 RESID 42 (E): HA 4.098 4.098 4.114 -0.016 RESID 42 (E): C 179.552 179.552 179.215 0.337 RESID 42 (E): CA 59.256 59.256 59.105 0.151 RESID 42 (E): CB 29.594 29.594 29.257 0.337 RESID 42 (E): H 8.067 8.067 7.700 0.367 RESID 43 (E): N 118.427 118.427 118.980 -0.553 RESID 43 (E): HA 4.295 4.295 4.174 0.121 RESID 43 (E): C 180.076 180.076 179.435 0.641 RESID 43 (E): CA 58.455 58.455 58.083 0.372 RESID 43 (E): CB 28.645 28.645 29.053 -0.408 RESID 43 (E): H 8.189 8.189 7.899 0.290 RESID 44 (I): N 122.905 122.905 120.411 2.494 RESID 44 (I): HA 3.635 3.635 3.647 -0.012 RESID 44 (I): C 176.828 176.828 177.743 -0.915 RESID 44 (I): CA 66.397 66.397 66.039 0.358 RESID 44 (I): CB 37.539 37.539 37.840 -0.301 RESID 44 (I): H 8.734 8.734 8.169 0.565 RESID 45 (E): N 120.098 120.098 120.289 -0.191 RESID 45 (E): HA 4.139 4.139 4.025 0.114 RESID 45 (E): C 178.930 178.930 178.846 0.084 RESID 45 (E): CA 59.489 59.489 59.334 0.155 RESID 45 (E): CB 29.148 29.148 29.460 -0.312 RESID 45 (E): H 8.099 8.099 7.950 0.149 RESID 46 (K): N 118.360 118.360 118.824 -0.464 RESID 46 (K): HA 4.009 4.009 4.096 -0.087 RESID 46 (K): C 178.775 178.775 178.804 -0.029 RESID 46 (K): CA 59.902 59.902 58.991 0.911 RESID 46 (K): CB 32.702 32.702 32.285 0.417 RESID 46 (K): H 7.854 7.854 8.046 -0.192 RESID 47 (A): N 122.551 122.551 122.142 0.409 RESID 47 (A): HA 4.128 4.128 4.081 0.047 RESID 47 (A): C 180.095 180.095 179.443 0.652 RESID 47 (A): CA 55.403 55.403 54.867 0.536 RESID 47 (A): CB 17.705 17.705 18.340 -0.635 RESID 47 (A): H 8.135 8.135 7.889 0.246 RESID 48 (R): N 118.945 118.945 118.563 0.382 RESID 48 (R): HA 4.057 4.057 4.207 -0.150 RESID 48 (R): C 179.960 179.960 178.961 0.999 RESID 48 (R): CA 59.287 59.287 58.957 0.330 RESID 48 (R): CB 29.452 29.452 30.229 -0.777 RESID 48 (R): H 8.655 8.655 7.672 0.983 RESID 49 (K): N 119.557 119.557 119.738 -0.181 RESID 49 (K): HA 4.057 4.057 4.078 -0.021 RESID 49 (K): C 178.288 178.288 178.833 -0.545 RESID 49 (K): CA 58.970 58.970 58.685 0.285 RESID 49 (K): CB 32.653 32.653 32.422 0.231 RESID 49 (K): H 8.058 8.058 7.647 0.411 RESID 50 (Q): N 115.215 115.215 115.496 -0.281 RESID 50 (Q): HA 4.377 4.377 4.381 -0.004 RESID 50 (Q): C 176.439 176.439 175.591 0.848 RESID 50 (Q): CA 55.973 55.973 55.549 0.424 RESID 50 (Q): CB 29.808 29.808 29.555 0.253 RESID 50 (Q): H 7.938 7.938 7.753 0.185 RESID 51 (G): N 109.413 109.413 107.086 2.327 RESID 51 (G): C 174.570 174.570 174.566 0.004 RESID 51 (G): CA 46.595 46.595 45.369 1.226 RESID 51 (G): H 8.070 8.070 7.450 0.620 RESID 52 (R): N 119.414 119.414 119.489 -0.075 RESID 52 (R): HA 4.902 4.902 4.912 -0.010 RESID 52 (R): C 173.093 173.093 173.930 -0.837 RESID 52 (R): CA 52.977 52.977 52.357 0.620 RESID 52 (R): CB 32.410 32.410 30.865 1.545 RESID 52 (R): H 7.950 7.950 8.112 -0.162 RESID 53 (P): HA 5.074 5.074 4.955 0.119 RESID 53 (P): C 174.179 174.179 175.686 -1.507 RESID 53 (P): CA 61.977 61.977 62.291 -0.314 RESID 53 (P): CB 32.534 32.534 33.407 -0.873 RESID 54 (I): N 115.161 115.161 118.419 -3.258 RESID 54 (I): HA 4.958 4.958 4.853 0.105 RESID 54 (I): C 172.097 172.097 173.538 -1.441 RESID 54 (I): CA 58.773 58.773 60.038 -1.265 RESID 54 (I): CB 41.735 41.735 41.517 0.218 RESID 54 (I): H 7.718 7.718 8.276 -0.558 RESID 55 (V): N 126.019 126.019 129.659 -3.640 RESID 55 (V): HA 4.880 4.880 4.445 0.435 RESID 55 (V): C 173.844 173.844 174.992 -1.148 RESID 55 (V): CA 60.293 60.293 61.030 -0.737 RESID 55 (V): CB 33.268 33.268 31.661 1.607 RESID 55 (V): H 8.352 8.352 8.873 -0.521 RESID 56 (V): N 127.584 127.584 128.009 -0.425 RESID 56 (V): HA 4.441 4.441 4.409 0.032 RESID 56 (V): C 173.968 173.968 175.330 -1.362 RESID 56 (V): CA 60.543 60.543 61.211 -0.668 RESID 56 (V): CB 34.380 34.380 32.254 2.127 RESID 56 (V): H 9.291 9.291 8.558 0.733 RESID 57 (F): N 125.432 125.432 128.507 -3.075 RESID 57 (F): HA 4.930 4.930 4.875 0.055 RESID 57 (F): C 174.987 174.987 175.607 -0.620 RESID 57 (F): CA 58.208 58.208 57.993 0.215 RESID 57 (F): CB 39.886 39.886 38.770 1.116 RESID 57 (F): H 8.585 8.585 8.491 0.094 RESID 58 (V): N 123.763 123.763 123.897 -0.134 RESID 58 (V): HA 4.202 4.202 4.282 -0.080 RESID 58 (V): C 174.791 174.791 175.842 -1.051 RESID 58 (V): CA 60.881 60.881 60.680 0.201 RESID 58 (V): CB 34.712 34.712 34.809 -0.097 RESID 58 (V): H 9.008 9.008 8.562 0.446 RESID 59 (R): N 127.924 127.924 123.195 4.729 RESID 59 (R): HA 4.582 4.582 4.655 -0.073 RESID 59 (R): C 177.755 177.755 177.933 -0.178 RESID 59 (R): CA 56.538 56.538 54.995 1.543 RESID 59 (R): CB 30.513 30.513 30.520 -0.007 RESID 59 (R): H 8.820 8.820 8.654 0.166 RESID 60 (G): N 110.441 110.441 110.541 -0.100 RESID 60 (G): C 174.818 174.818 175.539 -0.721 RESID 60 (G): CA 46.988 46.988 46.968 0.020 RESID 60 (G): H 8.200 8.200 8.287 -0.087 RESID 61 (G): N 109.411 109.411 107.888 1.523 RESID 61 (G): C 174.550 174.550 174.931 -0.381 RESID 61 (G): CA 45.431 45.431 45.548 -0.117 RESID 61 (G): H 7.995 7.995 8.657 -0.662 RESID 62 (D): N 122.920 122.920 121.192 1.728 RESID 62 (D): HA 5.021 5.021 4.825 0.196 RESID 62 (D): C 176.247 176.247 176.526 -0.279 RESID 62 (D): CA 52.527 52.527 54.174 -1.647 RESID 62 (D): CB 39.815 39.815 40.387 -0.572 RESID 62 (D): H 8.090 8.090 7.378 0.712 RESID 63 (D): N 121.058 121.058 119.689 1.369 RESID 63 (D): HA 4.266 4.266 4.320 -0.054 RESID 63 (D): C 178.418 178.418 177.457 0.961 RESID 63 (D): CA 57.341 57.341 57.325 0.016 RESID 63 (D): CB 41.572 41.572 40.773 0.799 RESID 63 (D): H 8.023 8.023 7.859 0.164 RESID 64 (E): N 119.564 119.564 120.192 -0.628 RESID 64 (E): HA 4.051 4.051 4.056 -0.005 RESID 64 (E): C 178.321 178.321 178.540 -0.219 RESID 64 (E): CA 59.382 59.382 58.992 0.390 RESID 64 (E): CB 29.044 29.044 29.528 -0.484 RESID 64 (E): H 8.760 8.760 8.449 0.311 RESID 65 (R): N 119.839 119.839 118.837 1.002 RESID 65 (R): HA 4.196 4.196 4.139 0.057 RESID 65 (R): C 178.305 178.305 178.251 0.054 RESID 65 (R): CA 59.052 59.052 59.021 0.031 RESID 65 (R): CB 30.637 30.637 30.141 0.496 RESID 65 (R): H 7.643 7.643 7.403 0.240 RESID 66 (A): N 118.984 118.984 121.958 -2.974 RESID 66 (A): HA 3.866 3.866 4.104 -0.238 RESID 66 (A): C 178.638 178.638 179.086 -0.448 RESID 66 (A): CA 55.466 55.466 55.090 0.376 RESID 66 (A): CB 18.361 18.361 18.253 0.108 RESID 66 (A): H 7.782 7.782 8.236 -0.454 RESID 67 (K): N 117.711 117.711 116.986 0.725 RESID 67 (K): HA 4.019 4.019 3.852 0.167 RESID 67 (K): C 178.363 178.363 178.564 -0.201 RESID 67 (K): CA 59.573 59.573 59.354 0.219 RESID 67 (K): CB 32.224 32.224 32.023 0.201 RESID 67 (K): H 8.010 8.010 7.877 0.133 RESID 68 (D): N 119.581 119.581 120.792 -1.211 RESID 68 (D): HA 4.414 4.414 4.530 -0.116 RESID 68 (D): C 179.235 179.235 178.387 0.848 RESID 68 (D): CA 57.494 57.494 57.482 0.012 RESID 68 (D): CB 41.387 41.387 41.258 0.129 RESID 68 (D): H 7.999 7.999 7.493 0.506 RESID 69 (I): N 119.307 119.307 120.557 -1.250 RESID 69 (I): HA 3.593 3.593 3.718 -0.125 RESID 69 (I): C 176.927 176.927 177.647 -0.720 RESID 69 (I): CA 65.226 65.226 64.889 0.337 RESID 69 (I): CB 37.863 37.863 37.626 0.237 RESID 69 (I): H 8.283 8.283 8.072 0.211 RESID 70 (A): N 121.395 121.395 122.232 -0.837 RESID 70 (A): HA 3.732 3.732 3.730 0.002 RESID 70 (A): C 178.770 178.770 179.144 -0.374 RESID 70 (A): CA 55.541 55.541 55.041 0.500 RESID 70 (A): CB 18.144 18.144 17.244 0.900 RESID 70 (A): H 8.200 8.200 7.950 0.250 RESID 71 (E): N 116.210 116.210 119.428 -3.218 RESID 71 (E): HA 4.146 4.146 4.196 -0.050 RESID 71 (E): C 179.215 179.215 178.509 0.706 RESID 71 (E): CA 59.433 59.433 59.012 0.421 RESID 71 (E): CB 29.584 29.584 29.377 0.207 RESID 71 (E): H 8.402 8.402 7.696 0.706 RESID 72 (Y): N 121.372 121.372 120.807 0.565 RESID 72 (Y): HA 4.202 4.202 4.090 0.112 RESID 72 (Y): C 176.699 176.699 177.438 -0.739 RESID 72 (Y): CA 61.306 61.306 61.738 -0.432 RESID 72 (Y): CB 38.239 38.239 38.338 -0.099 RESID 72 (Y): H 8.031 8.031 8.006 0.025 RESID 73 (A): N 119.994 119.994 119.891 0.103 RESID 73 (A): HA 3.611 3.611 3.736 -0.125 RESID 73 (A): C 178.786 178.786 178.934 -0.148 RESID 73 (A): CA 55.171 55.171 55.196 -0.025 RESID 73 (A): CB 18.501 18.501 18.093 0.408 RESID 73 (A): H 8.588 8.588 8.353 0.235 RESID 74 (Q): N 116.775 116.775 118.220 -1.445 RESID 74 (Q): HA 4.307 4.307 4.356 -0.049 RESID 74 (Q): C 180.672 180.672 178.278 2.394 RESID 74 (Q): CA 59.176 59.176 58.393 0.783 RESID 74 (Q): CB 29.197 29.197 29.002 0.195 RESID 74 (Q): H 8.382 8.382 7.933 0.449 RESID 75 (K): N 122.969 122.969 118.070 4.899 RESID 75 (K): HA 4.056 4.056 4.039 0.017 RESID 75 (K): C 178.547 178.547 178.324 0.223 RESID 75 (K): CA 59.227 59.227 58.472 0.755 RESID 75 (K): CB 31.763 31.763 32.291 -0.528 RESID 75 (K): H 8.248 8.248 7.769 0.479 RESID 76 (E): N 117.058 117.058 115.374 1.684 RESID 76 (E): HA 4.095 4.095 4.121 -0.026 RESID 76 (E): C 176.070 176.070 176.633 -0.563 RESID 76 (E): CA 55.858 55.858 56.448 -0.590 RESID 76 (E): CB 29.798 29.798 29.900 -0.102 RESID 76 (E): H 7.522 7.522 7.647 -0.125 RESID 77 (G): N 106.537 106.537 106.629 -0.092 RESID 77 (G): C 174.570 174.570 173.927 0.643 RESID 77 (G): CA 45.479 45.479 45.325 0.154 RESID 77 (G): H 7.797 7.797 7.485 0.312 RESID 78 (L): N 121.257 121.257 118.879 2.378 RESID 78 (L): HA 4.406 4.406 4.621 -0.215 RESID 78 (L): C 176.139 176.139 176.147 -0.008 RESID 78 (L): CA 54.304 54.304 53.247 1.057 RESID 78 (L): CB 42.112 42.112 43.759 -1.647 RESID 78 (L): H 8.008 8.008 7.594 0.414 RESID 79 (R): N 121.135 121.135 120.837 0.298 RESID 79 (R): HA 4.404 4.404 4.471 -0.067 RESID 79 (R): C 174.598 174.598 175.500 -0.902 RESID 79 (R): CA 55.884 55.884 54.882 1.002 RESID 79 (R): CB 31.367 31.367 30.446 0.921 RESID 79 (R): H 8.062 8.062 8.057 0.005 RESID 80 (V): N 123.517 123.517 125.711 -2.194 RESID 80 (V): HA 4.765 4.765 4.496 0.269 RESID 80 (V): C 175.373 175.373 174.822 0.551 RESID 80 (V): CA 61.637 61.637 62.072 -0.435 RESID 80 (V): CB 34.003 34.003 32.662 1.341 RESID 80 (V): H 8.377 8.377 8.725 -0.348 RESID 81 (I): N 129.083 129.083 129.843 -0.760 RESID 81 (I): HA 4.883 4.883 4.991 -0.108 RESID 81 (I): C 173.899 173.899 174.861 -0.962 RESID 81 (I): CA 59.726 59.726 59.158 0.568 RESID 81 (I): CB 41.082 41.082 40.113 0.969 RESID 81 (I): H 8.812 8.812 8.756 0.056 RESID 82 (V): N 126.531 126.531 129.145 -2.614 RESID 82 (V): HA 4.987 4.987 4.579 0.408 RESID 82 (V): C 174.164 174.164 175.047 -0.883 RESID 82 (V): CA 60.324 60.324 61.674 -1.350 RESID 82 (V): CB 34.417 34.417 32.608 1.809 RESID 82 (V): H 9.085 9.085 8.414 0.671 RESID 83 (I): N 127.143 127.143 129.203 -2.060 RESID 83 (I): HA 4.904 4.904 5.063 -0.159 RESID 83 (I): C 174.044 174.044 175.683 -1.639 RESID 83 (I): CA 60.016 60.016 60.120 -0.103 RESID 83 (I): CB 39.816 39.816 39.100 0.716 RESID 83 (I): H 9.391 9.391 8.641 0.750 RESID 84 (I): N 126.750 126.750 128.665 -1.915 RESID 84 (I): HA 4.446 4.446 4.709 -0.263 RESID 84 (I): C 174.788 174.788 175.832 -1.044 RESID 84 (I): CA 61.052 61.052 60.792 0.260 RESID 84 (I): CB 40.032 40.032 38.828 1.204 RESID 84 (I): H 8.714 8.714 8.654 0.060 RESID 85 (V): N 127.160 127.160 129.866 -2.706 RESID 85 (V): HA 4.979 4.979 4.817 0.162 RESID 85 (V): C 176.539 176.539 174.860 1.679 RESID 85 (V): CA 60.062 60.062 61.278 -1.216 RESID 85 (V): CB 31.874 31.874 32.289 -0.415 RESID 85 (V): H 8.464 8.464 9.016 -0.552 RESID 86 (S): N 121.723 121.723 121.949 -0.226 RESID 86 (S): HA 4.490 4.490 4.955 -0.465 RESID 86 (S): C 172.447 172.447 174.011 -1.564 RESID 86 (S): CA 58.131 58.131 57.158 0.973 RESID 86 (S): CB 64.121 64.121 67.269 -3.148 RESID 86 (S): H 8.725 8.725 8.731 -0.006 RESID 87 (Q): N 121.657 121.657 121.703 -0.046 RESID 87 (Q): HA 4.569 4.569 4.066 0.503 RESID 87 (Q): C 175.732 175.732 175.255 0.477 RESID 87 (Q): CA 56.426 56.426 58.042 -1.616 RESID 87 (Q): CB 29.119 29.119 28.844 0.275 RESID 87 (Q): H 8.516 8.516 8.726 -0.210 RESID 88 (D): N 121.146 121.146 119.042 2.104 RESID 88 (D): HA 4.700 4.700 4.624 0.076 RESID 88 (D): C 175.752 175.752 176.703 -0.951 RESID 88 (D): CA 53.079 53.079 53.746 -0.667 RESID 88 (D): CB 41.203 41.203 41.820 -0.617 RESID 88 (D): H 8.459 8.459 7.855 0.604 RESID 89 (E): N 125.736 125.736 126.336 -0.600 RESID 89 (E): HA 3.934 3.934 3.956 -0.022 RESID 89 (E): C 178.820 178.820 178.476 0.344 RESID 89 (E): CA 59.544 59.544 59.839 -0.295 RESID 89 (E): CB 29.627 29.627 29.786 -0.159 RESID 89 (E): H 8.840 8.840 8.910 -0.070 RESID 90 (E): N 119.813 119.813 119.006 0.807 RESID 90 (E): HA 4.236 4.236 4.136 0.100 RESID 90 (E): C 178.385 178.385 178.951 -0.566 RESID 90 (E): CA 58.807 58.807 58.743 0.064 RESID 90 (E): CB 29.177 29.177 29.307 -0.130 RESID 90 (E): H 8.300 8.300 8.013 0.287 RESID 91 (A): N 123.211 123.211 122.412 0.799 RESID 91 (A): HA 4.131 4.131 4.175 -0.044 RESID 91 (A): C 181.895 181.895 179.682 2.213 RESID 91 (A): CA 54.700 54.700 54.856 -0.156 RESID 91 (A): CB 17.881 17.881 18.406 -0.525 RESID 91 (A): H 7.670 7.670 8.044 -0.374 RESID 92 (L): N 118.903 118.903 119.281 -0.378 RESID 92 (L): HA 4.005 4.005 3.921 0.084 RESID 92 (L): C 177.951 177.951 179.301 -1.350 RESID 92 (L): CA 57.950 57.950 58.111 -0.161 RESID 92 (L): CB 42.182 42.182 41.792 0.390 RESID 92 (L): H 8.190 8.190 7.580 0.610 RESID 93 (R): N 118.916 118.916 117.397 1.519 RESID 93 (R): HA 4.098 4.098 4.134 -0.036 RESID 93 (R): C 178.775 178.775 178.938 -0.163 RESID 93 (R): CA 59.342 59.342 59.812 -0.470 RESID 93 (R): CB 30.145 30.145 30.221 -0.076 RESID 93 (R): H 7.868 7.868 8.494 -0.626 RESID 94 (K): N 118.989 118.989 119.937 -0.948 RESID 94 (K): HA 4.057 4.057 4.166 -0.109 RESID 94 (K): C 179.270 179.270 179.114 0.156 RESID 94 (K): CA 59.235 59.235 59.192 0.043 RESID 94 (K): CB 32.434 32.434 32.240 0.194 RESID 94 (K): H 8.236 8.236 7.610 0.626 RESID 95 (G): N 107.084 107.084 107.496 -0.412 RESID 95 (G): C 175.285 175.285 175.778 -0.493 RESID 95 (G): CA 47.045 47.045 46.884 0.161 RESID 95 (G): H 8.296 8.296 7.758 0.538 RESID 96 (Y): N 121.591 121.591 123.368 -1.777 RESID 96 (Y): HA 4.046 4.046 4.105 -0.059 RESID 96 (Y): C 176.428 176.428 177.343 -0.915 RESID 96 (Y): CA 61.444 61.444 60.863 0.581 RESID 96 (Y): CB 38.590 38.590 38.492 0.098 RESID 96 (Y): H 8.372 8.372 8.147 0.225 RESID 97 (E): N 117.883 117.883 116.600 1.283 RESID 97 (E): HA 3.831 3.831 3.767 0.064 RESID 97 (E): C 178.775 178.775 179.105 -0.330 RESID 97 (E): CA 59.249 59.249 59.034 0.215 RESID 97 (E): CB 29.542 29.542 29.009 0.533 RESID 97 (E): H 8.205 8.205 7.939 0.266 RESID 98 (D): N 117.644 117.644 120.625 -2.981 RESID 98 (D): HA 4.345 4.345 4.397 -0.052 RESID 98 (D): C 177.978 177.978 177.928 0.050 RESID 98 (D): CA 57.113 57.113 57.059 0.054 RESID 98 (D): CB 41.991 41.991 41.079 0.912 RESID 98 (D): H 8.139 8.139 7.818 0.321 RESID 99 (K): N 116.691 116.691 117.679 -0.988 RESID 99 (K): HA 4.024 4.024 4.329 -0.305 RESID 99 (K): C 178.061 178.061 178.485 -0.424 RESID 99 (K): CA 58.006 58.006 58.239 -0.233 RESID 99 (K): CB 32.376 32.376 32.671 -0.295 RESID 99 (K): H 7.886 7.886 7.676 0.210 RESID 100 (K): N 120.645 120.645 120.408 0.237 RESID 100 (K): HA 4.074 4.074 4.240 -0.166 RESID 100 (K): C 180.486 180.486 179.177 1.309 RESID 100 (K): CA 58.183 58.183 59.000 -0.817 RESID 100 (K): CB 31.366 31.366 32.224 -0.858 RESID 100 (K): H 8.395 8.395 7.879 0.516 RESID 101 (K): N 119.297 119.297 117.214 2.083 RESID 101 (K): HA 4.082 4.082 4.125 -0.043 RESID 101 (K): C 177.669 177.669 177.489 0.180 RESID 101 (K): CA 58.466 58.466 58.387 0.079 RESID 101 (K): CB 32.245 32.245 32.080 0.165 RESID 101 (K): H 7.713 7.713 7.721 -0.008 RESID 102 (K): N 116.847 116.847 117.810 -0.963 RESID 102 (K): HA 4.093 4.093 4.183 -0.090 RESID 102 (K): C 176.357 176.357 175.637 0.720 RESID 102 (K): CA 55.789 55.789 55.085 0.704 RESID 102 (K): CB 32.003 32.003 31.835 0.168 RESID 102 (K): H 7.124 7.124 7.216 -0.092 RESID 103 (G): N 105.781 105.781 106.225 -0.444 RESID 103 (G): C 174.378 174.378 174.935 -0.557 RESID 103 (G): CA 45.054 45.054 45.319 -0.265 RESID 103 (G): H 7.771 7.771 7.378 0.393 RESID 104 (Y): N 119.257 119.257 120.387 -1.130 RESID 104 (Y): HA 4.938 4.938 4.441 0.497 RESID 104 (Y): C 175.223 175.223 175.090 0.133 RESID 104 (Y): CA 54.451 54.451 56.036 -1.585 RESID 104 (Y): CB 37.745 37.745 37.183 0.562 RESID 104 (Y): H 6.914 6.914 7.327 -0.413 RESID 105 (D): N 122.574 122.574 125.470 -2.896 RESID 105 (D): HA 4.781 4.781 4.533 0.248 RESID 105 (D): C 174.818 174.818 174.868 -0.050 RESID 105 (D): CA 54.215 54.215 54.762 -0.547 RESID 105 (D): CB 41.801 41.801 41.464 0.337 RESID 105 (D): H 8.223 8.223 8.484 -0.261 RESID 106 (V): N 121.990 121.990 125.636 -3.646 RESID 106 (V): HA 5.257 5.257 4.646 0.611 RESID 106 (V): C 173.835 173.835 175.075 -1.240 RESID 106 (V): CA 60.042 60.042 61.405 -1.363 RESID 106 (V): CB 34.379 34.379 33.184 1.195 RESID 106 (V): H 7.876 7.876 7.880 -0.004 RESID 107 (Y): N 125.444 125.444 125.589 -0.145 RESID 107 (Y): HA 5.007 5.007 4.927 0.080 RESID 107 (Y): C 174.765 174.765 174.678 0.087 RESID 107 (Y): CA 56.065 56.065 56.459 -0.394 RESID 107 (Y): CB 41.889 41.889 41.927 -0.038 RESID 107 (Y): H 9.400 9.400 8.795 0.605 RESID 108 (T): N 111.100 111.100 113.227 -2.127 RESID 108 (T): HA 5.212 5.212 5.437 -0.225 RESID 108 (T): C 174.350 174.350 173.723 0.627 RESID 108 (T): CA 59.514 59.514 59.561 -0.047 RESID 108 (T): CB 70.911 70.911 71.609 -0.698 RESID 108 (T): H 8.801 8.801 8.391 0.410 RESID 109 (S): N 114.650 114.650 117.323 -2.673 RESID 109 (S): HA 4.901 4.901 4.911 -0.010 RESID 109 (S): C 172.399 172.399 174.247 -1.848 RESID 109 (S): CA 57.974 57.974 57.292 0.681 RESID 109 (S): CB 67.764 67.764 66.445 1.319 RESID 109 (S): H 8.565 8.565 8.504 0.061 RESID 110 (R): N 119.807 119.807 122.454 -2.647 RESID 110 (R): HA 5.009 5.009 4.646 0.363 RESID 110 (R): C 175.995 175.995 176.343 -0.348 RESID 110 (R): CA 56.009 56.009 57.864 -1.855 RESID 110 (R): CB 31.817 31.817 31.005 0.812 RESID 110 (R): H 8.948 8.948 8.579 0.369 RESID 111 (N): N 110.690 110.690 112.995 -2.305 RESID 111 (N): HA 4.633 4.633 4.915 -0.282 RESID 111 (N): C 174.460 174.460 175.306 -0.846 RESID 111 (N): CA 51.370 51.370 52.239 -0.869 RESID 111 (N): CB 40.117 40.117 40.774 -0.657 RESID 111 (N): H 7.426 7.426 7.833 -0.407 RESID 112 (E): N 119.451 119.451 119.640 -0.189 RESID 112 (E): HA 3.808 3.808 3.968 -0.160 RESID 112 (E): C 176.445 176.445 177.887 -1.442 RESID 112 (E): CA 60.193 60.193 60.250 -0.057 RESID 112 (E): CB 30.606 30.606 29.497 1.109 RESID 112 (E): H 9.529 9.529 8.791 0.738 RESID 113 (D): N 120.739 120.739 119.179 1.560 RESID 113 (D): HA 4.369 4.369 4.361 0.008 RESID 113 (D): C 179.043 179.043 178.871 0.172 RESID 113 (D): CA 58.105 58.105 58.045 0.060 RESID 113 (D): CB 40.947 40.947 40.476 0.471 RESID 113 (D): H 8.256 8.256 8.362 -0.106 RESID 114 (E): N 119.817 119.817 119.752 0.065 RESID 114 (E): HA 4.050 4.050 4.069 -0.019 RESID 114 (E): C 178.770 178.770 178.656 0.114 RESID 114 (E): CA 59.240 59.240 58.895 0.345 RESID 114 (E): CB 30.656 30.656 29.570 1.086 RESID 114 (E): H 8.577 8.577 7.809 0.768 RESID 115 (A): N 121.470 121.470 122.134 -0.664 RESID 115 (A): HA 4.055 4.055 4.055 0.000 RESID 115 (A): C 178.962 178.962 179.188 -0.226 RESID 115 (A): CA 55.213 55.213 55.110 0.103 RESID 115 (A): CB 19.857 19.857 18.410 1.447 RESID 115 (A): H 8.358 8.358 8.082 0.276 RESID 116 (K): N 117.285 117.285 118.627 -1.342 RESID 116 (K): HA 3.658 3.658 4.043 -0.385 RESID 116 (K): C 178.583 178.583 178.816 -0.233 RESID 116 (K): CA 60.917 60.917 59.463 1.454 RESID 116 (K): CB 32.811 32.811 32.415 0.396 RESID 116 (K): H 8.350 8.350 8.158 0.192 RESID 117 (K): N 118.433 118.433 118.910 -0.477 RESID 117 (K): HA 3.986 3.986 4.036 -0.050 RESID 117 (K): C 179.380 179.380 179.278 0.102 RESID 117 (K): CA 59.605 59.605 59.391 0.214 RESID 117 (K): CB 32.382 32.382 32.424 -0.042 RESID 117 (K): H 7.345 7.345 7.588 -0.243 RESID 118 (K): N 118.166 118.166 118.803 -0.637 RESID 118 (K): HA 3.939 3.939 3.820 0.119 RESID 118 (K): C 178.088 178.088 178.666 -0.578 RESID 118 (K): CA 57.556 57.556 57.549 0.007 RESID 118 (K): CB 31.140 31.140 31.914 -0.774 RESID 118 (K): H 8.130 8.130 7.746 0.384 RESID 119 (L): N 120.654 120.654 121.128 -0.474 RESID 119 (L): HA 3.784 3.784 3.999 -0.215 RESID 119 (L): C 177.567 177.567 177.992 -0.425 RESID 119 (L): CA 57.914 57.914 57.435 0.479 RESID 119 (L): CB 42.174 42.174 41.888 0.286 RESID 119 (L): H 8.592 8.592 7.846 0.746 RESID 120 (K): N 118.314 118.314 118.650 -0.336 RESID 120 (K): HA 3.545 3.545 3.638 -0.093 RESID 120 (K): C 178.624 178.624 178.731 -0.107 RESID 120 (K): CA 60.290 60.290 59.820 0.470 RESID 120 (K): CB 31.764 31.764 31.953 -0.189 RESID 120 (K): H 7.753 7.753 7.963 -0.210 RESID 121 (E): N 118.446 118.446 118.722 -0.276 RESID 121 (E): HA 4.006 4.006 3.941 0.065 RESID 121 (E): C 178.744 178.744 178.658 0.086 RESID 121 (E): CA 59.539 59.539 59.334 0.205 RESID 121 (E): CB 29.363 29.363 28.702 0.661 RESID 121 (E): H 7.777 7.777 7.534 0.243 RESID 122 (A): N 121.333 121.333 120.788 0.545 RESID 122 (A): HA 3.956 3.956 4.172 -0.216 RESID 122 (A): C 179.973 179.973 179.793 0.180 RESID 122 (A): CA 54.960 54.960 54.668 0.292 RESID 122 (A): CB 18.428 18.428 18.291 0.137 RESID 122 (A): H 8.229 8.229 7.500 0.729 RESID 123 (L): N 118.790 118.790 119.306 -0.516 RESID 123 (L): HA 3.780 3.780 3.891 -0.111 RESID 123 (L): C 179.703 179.703 179.151 0.552 RESID 123 (L): CA 57.889 57.889 57.779 0.110 RESID 123 (L): CB 40.852 40.852 41.628 -0.776 RESID 123 (L): H 8.177 8.177 7.721 0.456 RESID 124 (E): N 120.881 120.881 117.475 3.406 RESID 124 (E): HA 4.144 4.144 4.196 -0.052 RESID 124 (E): C 179.732 179.732 179.090 0.642 RESID 124 (E): CA 59.439 59.439 58.620 0.820 RESID 124 (E): CB 29.520 29.520 29.618 -0.098 RESID 124 (E): H 8.393 8.393 8.017 0.376 RESID 125 (K): N 119.526 119.526 117.865 1.661 RESID 125 (K): HA 4.259 4.259 4.159 0.100 RESID 125 (K): C 177.862 177.862 178.716 -0.854 RESID 125 (K): CA 57.945 57.945 57.962 -0.017 RESID 125 (K): CB 32.357 32.357 32.239 0.118 RESID 125 (K): H 8.290 8.290 7.978 0.312 RESID 126 (S): N 114.103 114.103 111.721 2.382 RESID 126 (S): HA 4.385 4.385 4.374 0.011 RESID 126 (S): C 174.460 174.460 175.616 -1.156 RESID 126 (S): CA 59.611 59.611 60.150 -0.539 RESID 126 (S): CB 63.479 63.479 64.629 -1.150 RESID 126 (S): H 7.702 7.702 7.875 -0.173 RESID 127 (G): N 108.584 108.584 109.308 -0.724 RESID 127 (G): C 174.103 174.103 174.744 -0.641 RESID 127 (G): CA 45.437 45.437 44.837 0.600 RESID 127 (G): H 7.933 7.933 7.495 0.438 RESID 128 (S): N 115.990 115.990 121.391 -5.401 RESID 128 (S): HA 4.590 4.590 4.507 0.083 RESID 128 (S): C 174.412 174.412 173.692 0.720 RESID 128 (S): CA 57.986 57.986 59.659 -1.673 RESID 128 (S): CB 63.336 63.336 61.822 1.514 RESID 128 (S): H 8.091 8.091 8.080 0.011 RESID 129 (L): N 125.492 125.492 125.232 0.260 RESID 129 (L): HA 4.441 4.441 4.596 -0.155 RESID 129 (L): C 177.084 177.084 177.946 -0.862 RESID 129 (L): CA 54.876 54.876 54.950 -0.074 RESID 129 (L): CB 42.309 42.309 42.933 -0.624 RESID 129 (L): H 8.262 8.262 8.096 0.166 RESID 130 (E): N 121.006 121.006 122.520 -1.514 RESID 130 (E): HA 3.975 3.975 4.520 -0.545 RESID 130 (E): C 176.435 176.435 175.893 0.542 RESID 130 (E): CA 56.812 56.812 54.760 2.052 RESID 130 (E): CB 30.279 30.279 28.035 2.244 RESID 130 (E): H 8.398 8.398 8.686 -0.288 RESID 131 (H): HA 4.591 4.591 4.191 0.400 RESID 131 (H): C 174.179 174.179 175.313 -1.134 RESID 131 (H): CA 56.149 56.149 57.408 -1.259 RESID 131 (H): CB 30.831 30.831 29.480 1.351 RESID 132 (H): N 125.794 125.794 118.396 7.398 RESID 132 (H): HA 4.416 4.416 4.643 -0.227 RESID 132 (H): C 179.523 179.523 175.933 3.590 RESID 132 (H): CA 57.516 57.516 56.628 0.888 RESID 132 (H): CB 31.008 31.008 29.024 1.984 RESID 132 (H): H 7.935 7.935 7.946 -0.011 N HA C CA CB H RESID 3 (V): 3.921 0.361 -1.263 -1.386 0.459 -0.597 RESID 4 (V): -2.376 0.052 -2.084 -1.231 1.518 0.237 RESID 5 (I): -1.851 0.127 -0.886 -0.669 0.451 -0.208 RESID 6 (L): -0.417 0.124 -1.530 -0.228 2.388 0.479 RESID 7 (V): -2.880 0.187 -1.165 -0.796 0.149 0.032 RESID 8 (L): -0.169 0.205 -0.983 -0.163 0.995 0.321 RESID 9 (T): -1.012 -0.257 -1.745 0.533 -0.641 -0.161 RESID 10 (G): -2.640 ----- -0.386 0.067 ----- -1.085 RESID 11 (D): 0.826 0.176 0.803 0.031 -0.091 0.204 RESID 12 (E): ----- 0.079 0.773 -0.595 -0.709 ----- RESID 13 (R): 2.584 0.036 1.019 0.914 -0.186 0.853 RESID 14 (I): 0.531 -0.044 0.410 0.339 -0.256 -0.198 RESID 15 (A): -0.518 -0.272 -0.640 0.566 -0.001 -0.003 RESID 16 (E): -0.221 0.299 -0.715 -0.817 0.142 0.159 RESID 17 (E): 0.655 -0.070 1.061 0.796 -0.130 0.410 RESID 18 (L): -0.316 -0.000 -0.523 -0.036 -0.902 0.629 RESID 19 (R): 2.414 -0.329 0.136 1.012 -0.642 0.285 RESID 20 (K): 1.743 -0.161 0.236 0.327 0.613 0.228 RESID 21 (E): 0.556 -0.143 0.077 0.010 0.128 0.125 RESID 22 (V): -0.587 -0.232 -1.637 0.032 0.059 0.059 RESID 23 (Q): -1.361 -0.174 -1.060 0.559 0.379 -0.180 RESID 24 (K): -0.840 -0.247 -0.559 0.871 0.430 0.045 RESID 25 (H): 0.118 -0.195 1.148 0.457 0.477 -0.095 RESID 26 (D): -2.548 -0.266 -0.576 -0.685 -0.990 0.242 RESID 27 (P): ----- -0.159 0.463 0.206 0.311 ----- RESID 28 (N): -0.880 -0.147 0.818 0.960 -0.604 0.621 RESID 29 (V): -0.039 -0.232 -0.841 1.079 1.036 0.139 RESID 30 (K): 1.284 0.030 -0.727 0.000 -0.869 1.004 RESID 31 (T): -1.820 0.362 0.673 -1.519 1.573 -0.177 RESID 32 (V): -3.886 0.243 -0.875 -0.027 -0.177 0.262 RESID 33 (P): ----- -0.090 -0.065 0.129 0.362 ----- RESID 34 (T): 5.381 0.087 1.124 -0.436 -0.620 0.772 RESID 35 (K): ----- 0.080 -1.044 -0.114 0.316 ----- RESID 36 (D): -0.210 0.230 0.899 -0.724 1.508 -0.265 RESID 37 (K): ----- 0.019 -0.044 0.228 0.294 ----- RESID 38 (E): 1.046 0.113 -0.693 -0.820 0.363 0.257 RESID 39 (K): -1.276 0.439 -1.330 -1.914 0.743 -0.036 RESID 40 (V): -1.594 -0.145 -0.441 0.638 0.225 -0.660 RESID 41 (K): -0.582 -0.090 -0.277 1.649 -0.445 0.587 RESID 42 (E): 1.049 -0.016 0.337 0.151 0.337 0.367 RESID 43 (E): -0.553 0.121 0.641 0.372 -0.408 0.290 RESID 44 (I): 2.494 -0.012 -0.915 0.358 -0.301 0.565 RESID 45 (E): -0.191 0.114 0.084 0.155 -0.312 0.149 RESID 46 (K): -0.464 -0.087 -0.029 0.911 0.417 -0.192 RESID 47 (A): 0.409 0.047 0.652 0.536 -0.635 0.246 RESID 48 (R): 0.382 -0.150 0.999 0.330 -0.777 0.983 RESID 49 (K): -0.181 -0.021 -0.545 0.285 0.231 0.411 RESID 50 (Q): -0.281 -0.004 0.848 0.424 0.253 0.185 RESID 51 (G): 2.327 ----- 0.004 1.226 ----- 0.620 RESID 52 (R): -0.075 -0.010 -0.837 0.620 1.545 -0.162 RESID 53 (P): ----- 0.119 -1.507 -0.314 -0.873 ----- RESID 54 (I): -3.258 0.105 -1.441 -1.265 0.218 -0.558 RESID 55 (V): -3.640 0.435 -1.148 -0.737 1.607 -0.521 RESID 56 (V): -0.425 0.032 -1.362 -0.668 2.127 0.733 RESID 57 (F): -3.075 0.055 -0.620 0.215 1.116 0.094 RESID 58 (V): -0.134 -0.080 -1.051 0.201 -0.097 0.446 RESID 59 (R): 4.729 -0.073 -0.178 1.543 -0.007 0.166 RESID 60 (G): -0.100 ----- -0.721 0.020 ----- -0.087 RESID 61 (G): 1.523 ----- -0.381 -0.117 ----- -0.662 RESID 62 (D): 1.728 0.196 -0.279 -1.647 -0.572 0.712 RESID 63 (D): 1.369 -0.054 0.961 0.016 0.799 0.164 RESID 64 (E): -0.628 -0.005 -0.219 0.390 -0.484 0.311 RESID 65 (R): 1.002 0.057 0.054 0.031 0.496 0.240 RESID 66 (A): -2.974 -0.238 -0.448 0.376 0.108 -0.454 RESID 67 (K): 0.725 0.167 -0.201 0.219 0.201 0.133 RESID 68 (D): -1.211 -0.116 0.848 0.012 0.129 0.506 RESID 69 (I): -1.250 -0.125 -0.720 0.337 0.237 0.211 RESID 70 (A): -0.837 0.002 -0.374 0.500 0.900 0.250 RESID 71 (E): -3.218 -0.050 0.706 0.421 0.207 0.706 RESID 72 (Y): 0.565 0.112 -0.739 -0.432 -0.099 0.025 RESID 73 (A): 0.103 -0.125 -0.148 -0.025 0.408 0.235 RESID 74 (Q): -1.445 -0.049 2.394 0.783 0.195 0.449 RESID 75 (K): 4.899 0.017 0.223 0.755 -0.528 0.479 RESID 76 (E): 1.684 -0.026 -0.563 -0.590 -0.102 -0.125 RESID 77 (G): -0.092 ----- 0.643 0.154 ----- 0.312 RESID 78 (L): 2.378 -0.215 -0.008 1.057 -1.647 0.414 RESID 79 (R): 0.298 -0.067 -0.902 1.002 0.921 0.005 RESID 80 (V): -2.194 0.269 0.551 -0.435 1.341 -0.348 RESID 81 (I): -0.760 -0.108 -0.962 0.568 0.969 0.056 RESID 82 (V): -2.614 0.408 -0.883 -1.350 1.809 0.671 RESID 83 (I): -2.060 -0.159 -1.639 -0.103 0.716 0.750 RESID 84 (I): -1.915 -0.263 -1.044 0.260 1.204 0.060 RESID 85 (V): -2.706 0.162 1.679 -1.216 -0.415 -0.552 RESID 86 (S): -0.226 -0.465 -1.564 0.973 -3.148 -0.006 RESID 87 (Q): -0.046 0.503 0.477 -1.616 0.275 -0.210 RESID 88 (D): 2.104 0.076 -0.951 -0.667 -0.617 0.604 RESID 89 (E): -0.600 -0.022 0.344 -0.295 -0.159 -0.070 RESID 90 (E): 0.807 0.100 -0.566 0.064 -0.130 0.287 RESID 91 (A): 0.799 -0.044 2.213 -0.156 -0.525 -0.374 RESID 92 (L): -0.378 0.084 -1.350 -0.161 0.390 0.610 RESID 93 (R): 1.519 -0.036 -0.163 -0.470 -0.076 -0.626 RESID 94 (K): -0.948 -0.109 0.156 0.043 0.194 0.626 RESID 95 (G): -0.412 ----- -0.493 0.161 ----- 0.538 RESID 96 (Y): -1.777 -0.059 -0.915 0.581 0.098 0.225 RESID 97 (E): 1.283 0.064 -0.330 0.215 0.533 0.266 RESID 98 (D): -2.981 -0.052 0.050 0.054 0.912 0.321 RESID 99 (K): -0.988 -0.305 -0.424 -0.233 -0.295 0.210 RESID 100 (K): 0.237 -0.166 1.309 -0.817 -0.858 0.516 RESID 101 (K): 2.083 -0.043 0.180 0.079 0.165 -0.008 RESID 102 (K): -0.963 -0.090 0.720 0.704 0.168 -0.092 RESID 103 (G): -0.444 ----- -0.557 -0.265 ----- 0.393 RESID 104 (Y): -1.130 0.497 0.133 -1.585 0.562 -0.413 RESID 105 (D): -2.896 0.248 -0.050 -0.547 0.337 -0.261 RESID 106 (V): -3.646 0.611 -1.240 -1.363 1.195 -0.004 RESID 107 (Y): -0.145 0.080 0.087 -0.394 -0.038 0.605 RESID 108 (T): -2.127 -0.225 0.627 -0.047 -0.698 0.410 RESID 109 (S): -2.673 -0.010 -1.848 0.681 1.319 0.061 RESID 110 (R): -2.647 0.363 -0.348 -1.855 0.812 0.369 RESID 111 (N): -2.305 -0.282 -0.846 -0.869 -0.657 -0.407 RESID 112 (E): -0.189 -0.160 -1.442 -0.057 1.109 0.738 RESID 113 (D): 1.560 0.008 0.172 0.060 0.471 -0.106 RESID 114 (E): 0.065 -0.019 0.114 0.345 1.086 0.768 RESID 115 (A): -0.664 0.000 -0.226 0.103 1.447 0.276 RESID 116 (K): -1.342 -0.385 -0.233 1.454 0.396 0.192 RESID 117 (K): -0.477 -0.050 0.102 0.214 -0.042 -0.243 RESID 118 (K): -0.637 0.119 -0.578 0.007 -0.774 0.384 RESID 119 (L): -0.474 -0.215 -0.425 0.479 0.286 0.746 RESID 120 (K): -0.336 -0.093 -0.107 0.470 -0.189 -0.210 RESID 121 (E): -0.276 0.065 0.086 0.205 0.661 0.243 RESID 122 (A): 0.545 -0.216 0.180 0.292 0.137 0.729 RESID 123 (L): -0.516 -0.111 0.552 0.110 -0.776 0.456 RESID 124 (E): 3.406 -0.052 0.642 0.820 -0.098 0.376 RESID 125 (K): 1.661 0.100 -0.854 -0.017 0.118 0.312 RESID 126 (S): 2.382 0.011 -1.156 -0.539 -1.150 -0.173 RESID 127 (G): -0.724 ----- -0.641 0.600 ----- 0.438 RESID 128 (S): -5.401 0.083 0.720 -1.673 1.514 0.011 RESID 129 (L): 0.260 -0.155 -0.862 -0.074 -0.624 0.166 RESID 130 (E): -1.514 -0.545 0.542 2.052 2.244 -0.288 RESID 131 (H): ----- 0.400 -1.134 -1.259 1.351 ----- RESID 132 (H): 7.398 -0.227 3.590 0.888 1.984 -0.011 DATA CS_STAT_INFO N RMS: 1.971 ppm Count: 124 Average Difference: 0.220 +/- 1.967 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 140 Average Difference: -0.024 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 131 Average Difference: 0.199 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 0.747 ppm Count: 131 Average Difference: -0.013 +/- 0.749 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 122 Average Difference: -0.228 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 124 Average Difference: -0.171 +/- 0.387 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.342 109.342 110.467 -1.125 RESID 2 (G): C 172.736 172.736 172.370 0.366 RESID 2 (G): CA 45.656 45.656 44.712 0.944 RESID 2 (G): H 8.632 8.632 8.407 0.225 RESID 3 (V): N 123.457 123.457 122.887 0.570 RESID 3 (V): HA 4.981 4.981 4.577 0.404 RESID 3 (V): C 173.780 173.780 174.559 -0.779 RESID 3 (V): CA 60.350 60.350 61.758 -1.408 RESID 3 (V): CB 36.113 36.113 36.070 0.043 RESID 3 (V): H 7.516 7.516 7.705 -0.189 RESID 4 (V): N 125.375 125.375 127.280 -1.905 RESID 4 (V): HA 4.531 4.531 4.653 -0.122 RESID 4 (V): C 173.185 173.185 175.312 -2.127 RESID 4 (V): CA 60.501 60.501 60.743 -0.242 RESID 4 (V): CB 33.795 33.795 32.190 1.605 RESID 4 (V): H 8.810 8.810 8.406 0.404 RESID 5 (I): N 127.180 127.180 129.348 -2.168 RESID 5 (I): HA 4.869 4.869 4.620 0.249 RESID 5 (I): C 174.303 174.303 175.070 -0.767 RESID 5 (I): CA 59.410 59.410 60.326 -0.916 RESID 5 (I): CB 38.643 38.643 38.359 0.284 RESID 5 (I): H 8.800 8.800 8.963 -0.163 RESID 6 (L): N 129.025 129.025 129.475 -0.450 RESID 6 (L): HA 5.013 5.013 4.893 0.120 RESID 6 (L): C 174.847 174.847 176.375 -1.528 RESID 6 (L): CA 53.468 53.468 53.741 -0.273 RESID 6 (L): CB 44.293 44.293 41.887 2.406 RESID 6 (L): H 9.424 9.424 8.675 0.749 RESID 7 (V): N 123.364 123.364 126.128 -2.764 RESID 7 (V): HA 4.657 4.657 4.555 0.102 RESID 7 (V): C 174.210 174.210 175.463 -1.253 RESID 7 (V): CA 60.827 60.827 61.441 -0.614 RESID 7 (V): CB 32.253 32.253 32.432 -0.180 RESID 7 (V): H 8.653 8.653 8.534 0.119 RESID 8 (L): N 130.560 130.560 131.628 -1.068 RESID 8 (L): HA 5.296 5.296 4.844 0.452 RESID 8 (L): C 175.744 175.744 176.847 -1.103 RESID 8 (L): CA 53.886 53.886 54.367 -0.481 RESID 8 (L): CB 42.496 42.496 41.181 1.315 RESID 8 (L): H 9.069 9.069 8.717 0.352 RESID 9 (T): N 112.810 112.810 114.526 -1.716 RESID 9 (T): HA 4.959 4.959 5.051 -0.092 RESID 9 (T): C 174.213 174.213 176.459 -2.246 RESID 9 (T): CA 59.948 59.948 59.665 0.283 RESID 9 (T): CB 70.756 70.756 71.015 -0.259 RESID 9 (T): H 8.028 8.028 8.613 -0.585 RESID 10 (G): N 107.740 107.740 112.138 -4.398 RESID 10 (G): C 173.064 173.064 172.955 0.109 RESID 10 (G): CA 45.430 45.430 46.815 -1.385 RESID 10 (G): H 7.827 7.827 8.463 -0.636 RESID 11 (D): N 119.119 119.119 118.749 0.370 RESID 11 (D): HA 4.853 4.853 4.854 -0.001 RESID 11 (D): C 176.118 176.118 175.899 0.219 RESID 11 (D): CA 52.972 52.972 53.260 -0.288 RESID 11 (D): CB 43.241 43.241 43.185 0.056 RESID 11 (D): H 7.642 7.642 7.665 -0.023 RESID 12 (E): HA 4.100 4.100 3.931 0.169 RESID 12 (E): C 178.508 178.508 177.954 0.554 RESID 12 (E): CA 58.464 58.464 59.263 -0.799 RESID 12 (E): CB 29.333 29.333 29.878 -0.545 RESID 13 (R): N 121.589 121.589 117.656 3.933 RESID 13 (R): HA 4.137 4.137 3.972 0.165 RESID 13 (R): C 179.625 179.625 178.604 1.021 RESID 13 (R): CA 59.418 59.418 59.443 -0.025 RESID 13 (R): CB 29.355 29.355 29.866 -0.511 RESID 13 (R): H 8.593 8.593 8.371 0.222 RESID 14 (I): N 119.911 119.911 119.168 0.743 RESID 14 (I): HA 3.650 3.650 3.813 -0.163 RESID 14 (I): C 177.727 177.727 177.525 0.202 RESID 14 (I): CA 65.158 65.158 64.421 0.737 RESID 14 (I): CB 37.339 37.339 37.562 -0.223 RESID 14 (I): H 7.823 7.823 7.378 0.445 RESID 15 (A): N 121.015 121.015 121.262 -0.247 RESID 15 (A): HA 3.719 3.719 3.710 0.009 RESID 15 (A): C 178.994 178.994 179.081 -0.087 RESID 15 (A): CA 55.890 55.890 55.034 0.856 RESID 15 (A): CB 17.851 17.851 17.660 0.191 RESID 15 (A): H 7.610 7.610 7.584 0.026 RESID 16 (E): N 117.655 117.655 118.466 -0.811 RESID 16 (E): HA 4.134 4.134 3.799 0.335 RESID 16 (E): C 178.517 178.517 178.704 -0.187 RESID 16 (E): CA 58.279 58.279 59.214 -0.935 RESID 16 (E): CB 29.222 29.222 29.636 -0.414 RESID 16 (E): H 7.808 7.808 7.847 -0.039 RESID 17 (E): N 119.648 119.648 118.867 0.781 RESID 17 (E): HA 4.054 4.054 4.094 -0.040 RESID 17 (E): C 180.213 180.213 179.236 0.977 RESID 17 (E): CA 59.234 59.234 58.842 0.392 RESID 17 (E): CB 29.152 29.152 29.451 -0.299 RESID 17 (E): H 8.002 8.002 7.835 0.167 RESID 18 (L): N 119.118 119.118 120.983 -1.865 RESID 18 (L): HA 4.100 4.100 4.072 0.028 RESID 18 (L): C 178.233 178.233 178.814 -0.581 RESID 18 (L): CA 57.806 57.806 57.513 0.293 RESID 18 (L): CB 40.871 40.871 41.745 -0.875 RESID 18 (L): H 8.554 8.554 8.284 0.270 RESID 19 (R): N 122.158 122.158 119.883 2.275 RESID 19 (R): HA 3.815 3.815 4.186 -0.371 RESID 19 (R): C 178.686 178.686 178.202 0.484 RESID 19 (R): CA 60.916 60.916 59.921 0.995 RESID 19 (R): CB 29.339 29.339 29.855 -0.516 RESID 19 (R): H 8.274 8.274 7.640 0.634 RESID 20 (K): N 118.130 118.130 118.724 -0.594 RESID 20 (K): HA 3.935 3.935 3.977 -0.042 RESID 20 (K): C 179.078 179.078 179.263 -0.185 RESID 20 (K): CA 59.753 59.753 59.735 0.018 RESID 20 (K): CB 32.440 32.440 32.030 0.410 RESID 20 (K): H 7.977 7.977 7.568 0.409 RESID 21 (E): N 120.451 120.451 118.854 1.597 RESID 21 (E): HA 4.055 4.055 4.121 -0.066 RESID 21 (E): C 178.995 178.995 179.258 -0.263 RESID 21 (E): CA 59.103 59.103 59.009 0.094 RESID 21 (E): CB 29.163 29.163 29.230 -0.067 RESID 21 (E): H 7.813 7.813 7.555 0.258 RESID 22 (V): N 119.654 119.654 120.024 -0.370 RESID 22 (V): HA 3.440 3.440 3.684 -0.244 RESID 22 (V): C 176.428 176.428 178.129 -1.701 RESID 22 (V): CA 67.121 67.121 66.690 0.431 RESID 22 (V): CB 31.452 31.452 31.080 0.372 RESID 22 (V): H 8.146 8.146 8.153 -0.007 RESID 23 (Q): N 116.884 116.884 117.994 -1.110 RESID 23 (Q): HA 3.952 3.952 4.428 -0.476 RESID 23 (Q): C 177.429 177.429 178.604 -1.175 RESID 23 (Q): CA 58.767 58.767 57.840 0.927 RESID 23 (Q): CB 28.551 28.551 28.325 0.226 RESID 23 (Q): H 7.588 7.588 8.084 -0.496 RESID 24 (K): N 116.529 116.529 118.552 -2.023 RESID 24 (K): HA 3.996 3.996 4.150 -0.154 RESID 24 (K): C 177.508 177.508 178.956 -1.448 RESID 24 (K): CA 58.414 58.414 58.502 -0.088 RESID 24 (K): CB 32.917 32.917 32.667 0.250 RESID 24 (K): H 7.544 7.544 7.891 -0.347 RESID 25 (H): N 119.657 119.657 117.743 1.914 RESID 25 (H): HA 4.253 4.253 4.444 -0.191 RESID 25 (H): C 175.915 175.915 174.995 0.920 RESID 25 (H): CA 59.442 59.442 58.275 1.167 RESID 25 (H): CB 31.870 31.870 30.828 1.042 RESID 25 (H): H 7.809 7.809 7.819 -0.010 RESID 26 (D): N 113.221 113.221 114.513 -1.292 RESID 26 (D): HA 4.735 4.735 4.953 -0.218 RESID 26 (D): C 173.856 173.856 174.175 -0.319 RESID 26 (D): CA 51.670 51.670 51.931 -0.261 RESID 26 (D): CB 42.366 42.366 43.301 -0.935 RESID 26 (D): H 8.358 8.358 8.063 0.295 RESID 27 (P): HA 4.566 4.566 4.632 -0.066 RESID 27 (P): C 176.845 176.845 176.222 0.623 RESID 27 (P): CA 63.877 63.877 63.754 0.123 RESID 27 (P): CB 32.285 32.285 32.540 -0.255 RESID 28 (N): N 115.529 115.529 116.100 -0.571 RESID 28 (N): HA 4.672 4.672 4.616 0.056 RESID 28 (N): C 175.632 175.632 175.348 0.284 RESID 28 (N): CA 53.815 53.815 54.020 -0.205 RESID 28 (N): CB 39.094 39.094 38.449 0.645 RESID 28 (N): H 8.570 8.570 7.790 0.780 RESID 29 (V): N 121.867 121.867 119.508 2.359 RESID 29 (V): HA 3.884 3.884 4.112 -0.228 RESID 29 (V): C 175.085 175.085 176.409 -1.324 RESID 29 (V): CA 63.175 63.175 62.314 0.861 RESID 29 (V): CB 31.998 31.998 31.632 0.366 RESID 29 (V): H 7.465 7.465 7.475 -0.010 RESID 30 (K): N 130.242 130.242 128.348 1.894 RESID 30 (K): HA 4.434 4.434 4.439 -0.005 RESID 30 (K): C 175.093 175.093 176.012 -0.919 RESID 30 (K): CA 55.373 55.373 54.523 0.850 RESID 30 (K): CB 32.427 32.427 33.642 -1.215 RESID 30 (K): H 9.036 9.036 8.386 0.650 RESID 31 (T): N 113.173 113.173 113.431 -0.258 RESID 31 (T): HA 5.688 5.688 5.195 0.493 RESID 31 (T): C 174.708 174.708 173.842 0.866 RESID 31 (T): CA 58.537 58.537 60.548 -2.011 RESID 31 (T): CB 71.419 71.419 71.228 0.191 RESID 31 (T): H 8.185 8.185 8.353 -0.168 RESID 32 (V): N 122.168 122.168 123.486 -1.318 RESID 32 (V): HA 4.895 4.895 4.639 0.256 RESID 32 (V): C 173.388 173.388 173.901 -0.513 RESID 32 (V): CA 58.733 58.733 59.347 -0.614 RESID 32 (V): CB 33.904 33.904 35.029 -1.125 RESID 32 (V): H 8.968 8.968 8.482 0.486 RESID 33 (P): HA 4.974 4.974 5.185 -0.211 RESID 33 (P): C 177.848 177.848 178.187 -0.339 RESID 33 (P): CA 62.342 62.342 62.016 0.326 RESID 33 (P): CB 33.021 33.021 32.781 0.240 RESID 34 (T): N 114.266 114.266 113.029 1.237 RESID 34 (T): HA 4.118 4.118 4.031 0.087 RESID 34 (T): C 176.879 176.879 176.603 0.276 RESID 34 (T): CA 64.607 64.607 66.049 -1.442 RESID 34 (T): CB 68.311 68.311 68.223 0.088 RESID 34 (T): H 9.033 9.033 8.576 0.457 RESID 35 (K): HA 4.245 4.245 4.251 -0.006 RESID 35 (K): C 176.639 176.639 177.178 -0.539 RESID 35 (K): CA 58.134 58.134 58.267 -0.133 RESID 35 (K): CB 32.303 32.303 31.887 0.416 RESID 36 (D): N 120.993 120.993 119.330 1.663 RESID 36 (D): HA 5.015 5.015 4.893 0.122 RESID 36 (D): C 176.202 176.202 175.350 0.852 RESID 36 (D): CA 53.436 53.436 53.616 -0.180 RESID 36 (D): CB 41.110 41.110 41.369 -0.259 RESID 36 (D): H 7.726 7.726 7.628 0.098 RESID 37 (K): HA 3.988 3.988 3.930 0.058 RESID 37 (K): C 177.948 177.948 177.688 0.260 RESID 37 (K): CA 59.308 59.308 59.244 0.064 RESID 37 (K): CB 32.848 32.848 32.651 0.197 RESID 38 (E): N 119.141 119.141 117.111 2.030 RESID 38 (E): HA 4.250 4.250 4.124 0.126 RESID 38 (E): C 178.054 178.054 178.065 -0.011 RESID 38 (E): CA 58.502 58.502 58.628 -0.126 RESID 38 (E): CB 29.207 29.207 29.164 0.043 RESID 38 (E): H 8.883 8.883 8.636 0.247 RESID 39 (K): N 118.440 118.440 117.764 0.676 RESID 39 (K): HA 4.507 4.507 4.177 0.330 RESID 39 (K): C 177.126 177.126 177.996 -0.870 RESID 39 (K): CA 56.307 56.307 57.881 -1.574 RESID 39 (K): CB 32.424 32.424 32.637 -0.213 RESID 39 (K): H 8.064 8.064 7.535 0.529 RESID 40 (V): N 118.130 118.130 120.474 -2.344 RESID 40 (V): HA 3.395 3.395 3.521 -0.126 RESID 40 (V): C 176.934 176.934 177.315 -0.381 RESID 40 (V): CA 67.621 67.621 66.918 0.703 RESID 40 (V): CB 31.655 31.655 31.400 0.255 RESID 40 (V): H 7.308 7.308 7.230 0.078 RESID 41 (K): N 118.555 118.555 117.879 0.676 RESID 41 (K): HA 3.643 3.643 3.197 0.446 RESID 41 (K): C 178.363 178.363 178.677 -0.314 RESID 41 (K): CA 61.287 61.287 59.735 1.552 RESID 41 (K): CB 31.454 31.454 31.600 -0.146 RESID 41 (K): H 8.150 8.150 8.190 -0.040 RESID 42 (E): N 119.454 119.454 118.433 1.021 RESID 42 (E): HA 4.098 4.098 4.109 -0.011 RESID 42 (E): C 179.552 179.552 179.065 0.487 RESID 42 (E): CA 59.256 59.256 58.795 0.461 RESID 42 (E): CB 29.594 29.594 29.054 0.540 RESID 42 (E): H 8.067 8.067 7.675 0.392 RESID 43 (E): N 118.427 118.427 119.349 -0.922 RESID 43 (E): HA 4.295 4.295 4.157 0.138 RESID 43 (E): C 180.076 180.076 179.311 0.765 RESID 43 (E): CA 58.455 58.455 58.341 0.114 RESID 43 (E): CB 28.645 28.645 29.233 -0.588 RESID 43 (E): H 8.189 8.189 7.931 0.258 RESID 44 (I): N 122.905 122.905 121.095 1.810 RESID 44 (I): HA 3.635 3.635 3.620 0.015 RESID 44 (I): C 176.828 176.828 177.649 -0.821 RESID 44 (I): CA 66.397 66.397 65.967 0.430 RESID 44 (I): CB 37.539 37.539 37.870 -0.331 RESID 44 (I): H 8.734 8.734 8.476 0.258 RESID 45 (E): N 120.098 120.098 120.855 -0.757 RESID 45 (E): HA 4.139 4.139 4.004 0.135 RESID 45 (E): C 178.930 178.930 178.901 0.029 RESID 45 (E): CA 59.489 59.489 59.732 -0.243 RESID 45 (E): CB 29.148 29.148 29.545 -0.397 RESID 45 (E): H 8.099 8.099 7.904 0.195 RESID 46 (K): N 118.360 118.360 118.955 -0.595 RESID 46 (K): HA 4.009 4.009 4.042 -0.033 RESID 46 (K): C 178.775 178.775 179.072 -0.297 RESID 46 (K): CA 59.902 59.902 59.138 0.764 RESID 46 (K): CB 32.702 32.702 32.364 0.338 RESID 46 (K): H 7.854 7.854 7.848 0.006 RESID 47 (A): N 122.551 122.551 121.753 0.798 RESID 47 (A): HA 4.128 4.128 4.023 0.105 RESID 47 (A): C 180.095 180.095 179.550 0.545 RESID 47 (A): CA 55.403 55.403 55.162 0.241 RESID 47 (A): CB 17.705 17.705 18.486 -0.781 RESID 47 (A): H 8.135 8.135 7.847 0.288 RESID 48 (R): N 118.945 118.945 119.517 -0.572 RESID 48 (R): HA 4.057 4.057 4.036 0.021 RESID 48 (R): C 179.960 179.960 179.025 0.935 RESID 48 (R): CA 59.287 59.287 59.155 0.132 RESID 48 (R): CB 29.452 29.452 30.125 -0.673 RESID 48 (R): H 8.655 8.655 8.356 0.299 RESID 49 (K): N 119.557 119.557 118.325 1.232 RESID 49 (K): HA 4.057 4.057 4.101 -0.044 RESID 49 (K): C 178.288 178.288 177.738 0.550 RESID 49 (K): CA 58.970 58.970 58.564 0.406 RESID 49 (K): CB 32.653 32.653 32.366 0.287 RESID 49 (K): H 8.058 8.058 7.936 0.122 RESID 50 (Q): N 115.215 115.215 115.403 -0.188 RESID 50 (Q): HA 4.377 4.377 4.375 0.002 RESID 50 (Q): C 176.439 176.439 175.813 0.626 RESID 50 (Q): CA 55.973 55.973 54.918 1.055 RESID 50 (Q): CB 29.808 29.808 29.210 0.598 RESID 50 (Q): H 7.938 7.938 7.616 0.322 RESID 51 (G): N 109.413 109.413 109.127 0.286 RESID 51 (G): C 174.570 174.570 173.778 0.792 RESID 51 (G): CA 46.595 46.595 45.678 0.917 RESID 51 (G): H 8.070 8.070 7.824 0.246 RESID 52 (R): N 119.414 119.414 119.373 0.041 RESID 52 (R): HA 4.902 4.902 4.700 0.202 RESID 52 (R): C 173.093 173.093 174.140 -1.047 RESID 52 (R): CA 52.977 52.977 52.846 0.132 RESID 52 (R): CB 32.410 32.410 32.913 -0.502 RESID 52 (R): H 7.950 7.950 7.958 -0.008 RESID 53 (P): HA 5.074 5.074 5.361 -0.287 RESID 53 (P): C 174.179 174.179 175.919 -1.740 RESID 53 (P): CA 61.977 61.977 62.303 -0.326 RESID 53 (P): CB 32.534 32.534 33.160 -0.626 RESID 54 (I): N 115.161 115.161 119.260 -4.099 RESID 54 (I): HA 4.958 4.958 4.900 0.058 RESID 54 (I): C 172.097 172.097 173.625 -1.528 RESID 54 (I): CA 58.773 58.773 59.837 -1.064 RESID 54 (I): CB 41.735 41.735 41.525 0.210 RESID 54 (I): H 7.718 7.718 8.524 -0.806 RESID 55 (V): N 126.019 126.019 129.868 -3.849 RESID 55 (V): HA 4.880 4.880 4.458 0.422 RESID 55 (V): C 173.844 173.844 174.886 -1.042 RESID 55 (V): CA 60.293 60.293 61.066 -0.773 RESID 55 (V): CB 33.268 33.268 31.869 1.399 RESID 55 (V): H 8.352 8.352 8.910 -0.558 RESID 56 (V): N 127.584 127.584 128.303 -0.719 RESID 56 (V): HA 4.441 4.441 4.292 0.149 RESID 56 (V): C 173.968 173.968 175.462 -1.494 RESID 56 (V): CA 60.543 60.543 61.349 -0.806 RESID 56 (V): CB 34.380 34.380 31.982 2.398 RESID 56 (V): H 9.291 9.291 8.398 0.893 RESID 57 (F): N 125.432 125.432 128.755 -3.323 RESID 57 (F): HA 4.930 4.930 4.835 0.095 RESID 57 (F): C 174.987 174.987 175.684 -0.697 RESID 57 (F): CA 58.208 58.208 58.024 0.184 RESID 57 (F): CB 39.886 39.886 38.367 1.519 RESID 57 (F): H 8.585 8.585 8.556 0.029 RESID 58 (V): N 123.763 123.763 123.642 0.121 RESID 58 (V): HA 4.202 4.202 4.300 -0.098 RESID 58 (V): C 174.791 174.791 175.607 -0.816 RESID 58 (V): CA 60.881 60.881 60.784 0.097 RESID 58 (V): CB 34.712 34.712 34.361 0.351 RESID 58 (V): H 9.008 9.008 8.590 0.418 RESID 59 (R): N 127.924 127.924 122.779 5.145 RESID 59 (R): HA 4.582 4.582 4.658 -0.076 RESID 59 (R): C 177.755 177.755 177.574 0.181 RESID 59 (R): CA 56.538 56.538 55.988 0.550 RESID 59 (R): CB 30.513 30.513 31.008 -0.495 RESID 59 (R): H 8.820 8.820 8.602 0.218 RESID 60 (G): N 110.441 110.441 109.996 0.445 RESID 60 (G): C 174.818 174.818 174.174 0.644 RESID 60 (G): CA 46.988 46.988 45.176 1.812 RESID 60 (G): H 8.200 8.200 8.421 -0.221 RESID 61 (G): N 109.411 109.411 112.950 -3.539 RESID 61 (G): C 174.550 174.550 174.368 0.182 RESID 61 (G): CA 45.431 45.431 45.596 -0.165 RESID 61 (G): H 7.995 7.995 7.840 0.155 RESID 62 (D): N 122.920 122.920 124.482 -1.562 RESID 62 (D): HA 5.021 5.021 4.856 0.165 RESID 62 (D): C 176.247 176.247 175.543 0.704 RESID 62 (D): CA 52.527 52.527 53.341 -0.814 RESID 62 (D): CB 39.815 39.815 39.403 0.412 RESID 62 (D): H 8.090 8.090 7.811 0.279 RESID 63 (D): N 121.058 121.058 122.895 -1.837 RESID 63 (D): HA 4.266 4.266 4.300 -0.034 RESID 63 (D): C 178.418 178.418 177.638 0.780 RESID 63 (D): CA 57.341 57.341 57.321 0.020 RESID 63 (D): CB 41.572 41.572 41.569 0.003 RESID 63 (D): H 8.023 8.023 7.979 0.044 RESID 64 (E): N 119.564 119.564 119.748 -0.184 RESID 64 (E): HA 4.051 4.051 4.044 0.007 RESID 64 (E): C 178.321 178.321 178.878 -0.557 RESID 64 (E): CA 59.382 59.382 59.786 -0.404 RESID 64 (E): CB 29.044 29.044 29.604 -0.560 RESID 64 (E): H 8.760 8.760 8.751 0.009 RESID 65 (R): N 119.839 119.839 117.694 2.145 RESID 65 (R): HA 4.196 4.196 4.071 0.125 RESID 65 (R): C 178.305 178.305 178.527 -0.222 RESID 65 (R): CA 59.052 59.052 59.039 0.013 RESID 65 (R): CB 30.637 30.637 30.044 0.593 RESID 65 (R): H 7.643 7.643 8.277 -0.634 RESID 66 (A): N 118.984 118.984 122.161 -3.177 RESID 66 (A): HA 3.866 3.866 3.959 -0.093 RESID 66 (A): C 178.638 178.638 179.253 -0.615 RESID 66 (A): CA 55.466 55.466 55.394 0.072 RESID 66 (A): CB 18.361 18.361 18.426 -0.065 RESID 66 (A): H 7.782 7.782 7.964 -0.182 RESID 67 (K): N 117.711 117.711 116.689 1.022 RESID 67 (K): HA 4.019 4.019 4.101 -0.082 RESID 67 (K): C 178.363 178.363 178.353 0.010 RESID 67 (K): CA 59.573 59.573 59.314 0.259 RESID 67 (K): CB 32.224 32.224 32.169 0.056 RESID 67 (K): H 8.010 8.010 7.996 0.014 RESID 68 (D): N 119.581 119.581 121.513 -1.932 RESID 68 (D): HA 4.414 4.414 4.533 -0.119 RESID 68 (D): C 179.235 179.235 178.821 0.414 RESID 68 (D): CA 57.494 57.494 57.190 0.304 RESID 68 (D): CB 41.387 41.387 40.854 0.533 RESID 68 (D): H 7.999 7.999 7.589 0.410 RESID 69 (I): N 119.307 119.307 119.679 -0.372 RESID 69 (I): HA 3.593 3.593 3.771 -0.178 RESID 69 (I): C 176.927 176.927 177.772 -0.845 RESID 69 (I): CA 65.226 65.226 64.813 0.413 RESID 69 (I): CB 37.863 37.863 37.635 0.229 RESID 69 (I): H 8.283 8.283 7.978 0.305 RESID 70 (A): N 121.395 121.395 122.655 -1.260 RESID 70 (A): HA 3.732 3.732 3.753 -0.021 RESID 70 (A): C 178.770 178.770 179.160 -0.390 RESID 70 (A): CA 55.541 55.541 55.032 0.509 RESID 70 (A): CB 18.144 18.144 17.856 0.288 RESID 70 (A): H 8.200 8.200 7.683 0.517 RESID 71 (E): N 116.210 116.210 120.588 -4.378 RESID 71 (E): HA 4.146 4.146 4.113 0.033 RESID 71 (E): C 179.215 179.215 178.524 0.691 RESID 71 (E): CA 59.433 59.433 58.959 0.474 RESID 71 (E): CB 29.584 29.584 29.237 0.347 RESID 71 (E): H 8.402 8.402 8.073 0.329 RESID 72 (Y): N 121.372 121.372 120.534 0.838 RESID 72 (Y): HA 4.202 4.202 4.094 0.108 RESID 72 (Y): C 176.699 176.699 177.299 -0.600 RESID 72 (Y): CA 61.306 61.306 62.005 -0.699 RESID 72 (Y): CB 38.239 38.239 38.569 -0.330 RESID 72 (Y): H 8.031 8.031 7.907 0.124 RESID 73 (A): N 119.994 119.994 119.637 0.357 RESID 73 (A): HA 3.611 3.611 3.959 -0.348 RESID 73 (A): C 178.786 178.786 179.491 -0.705 RESID 73 (A): CA 55.171 55.171 55.080 0.091 RESID 73 (A): CB 18.501 18.501 18.079 0.422 RESID 73 (A): H 8.588 8.588 8.102 0.486 RESID 74 (Q): N 116.775 116.775 118.028 -1.253 RESID 74 (Q): HA 4.307 4.307 4.132 0.175 RESID 74 (Q): C 180.672 180.672 178.152 2.520 RESID 74 (Q): CA 59.176 59.176 58.678 0.498 RESID 74 (Q): CB 29.197 29.197 29.113 0.084 RESID 74 (Q): H 8.382 8.382 8.214 0.168 RESID 75 (K): N 122.969 122.969 118.109 4.860 RESID 75 (K): HA 4.056 4.056 4.117 -0.061 RESID 75 (K): C 178.547 178.547 178.676 -0.129 RESID 75 (K): CA 59.227 59.227 57.764 1.463 RESID 75 (K): CB 31.763 31.763 31.956 -0.193 RESID 75 (K): H 8.248 8.248 7.473 0.775 RESID 76 (E): N 117.058 117.058 116.922 0.136 RESID 76 (E): HA 4.095 4.095 4.286 -0.191 RESID 76 (E): C 176.070 176.070 176.934 -0.864 RESID 76 (E): CA 55.858 55.858 56.295 -0.437 RESID 76 (E): CB 29.798 29.798 29.881 -0.083 RESID 76 (E): H 7.522 7.522 7.682 -0.160 RESID 77 (G): N 106.537 106.537 107.602 -1.065 RESID 77 (G): C 174.570 174.570 173.449 1.121 RESID 77 (G): CA 45.479 45.479 45.594 -0.115 RESID 77 (G): H 7.797 7.797 7.818 -0.021 RESID 78 (L): N 121.257 121.257 118.253 3.004 RESID 78 (L): HA 4.406 4.406 4.663 -0.257 RESID 78 (L): C 176.139 176.139 176.775 -0.636 RESID 78 (L): CA 54.304 54.304 53.194 1.110 RESID 78 (L): CB 42.112 42.112 43.524 -1.412 RESID 78 (L): H 8.008 8.008 7.720 0.288 RESID 79 (R): N 121.135 121.135 122.219 -1.084 RESID 79 (R): HA 4.404 4.404 4.286 0.118 RESID 79 (R): C 174.598 174.598 175.258 -0.660 RESID 79 (R): CA 55.884 55.884 55.237 0.647 RESID 79 (R): CB 31.367 31.367 29.668 1.699 RESID 79 (R): H 8.062 8.062 8.338 -0.276 RESID 80 (V): N 123.517 123.517 126.210 -2.693 RESID 80 (V): HA 4.765 4.765 4.669 0.096 RESID 80 (V): C 175.373 175.373 174.918 0.455 RESID 80 (V): CA 61.637 61.637 60.904 0.733 RESID 80 (V): CB 34.003 34.003 32.216 1.787 RESID 80 (V): H 8.377 8.377 8.629 -0.252 RESID 81 (I): N 129.083 129.083 129.795 -0.712 RESID 81 (I): HA 4.883 4.883 4.644 0.239 RESID 81 (I): C 173.899 173.899 175.045 -1.146 RESID 81 (I): CA 59.726 59.726 59.487 0.239 RESID 81 (I): CB 41.082 41.082 39.435 1.647 RESID 81 (I): H 8.812 8.812 8.446 0.366 RESID 82 (V): N 126.531 126.531 129.176 -2.645 RESID 82 (V): HA 4.987 4.987 4.578 0.409 RESID 82 (V): C 174.164 174.164 175.111 -0.947 RESID 82 (V): CA 60.324 60.324 61.727 -1.403 RESID 82 (V): CB 34.417 34.417 32.489 1.928 RESID 82 (V): H 9.085 9.085 8.334 0.751 RESID 83 (I): N 127.143 127.143 129.201 -2.058 RESID 83 (I): HA 4.904 4.904 4.766 0.138 RESID 83 (I): C 174.044 174.044 175.501 -1.457 RESID 83 (I): CA 60.016 60.016 60.453 -0.437 RESID 83 (I): CB 39.816 39.816 38.729 1.087 RESID 83 (I): H 9.391 9.391 8.551 0.840 RESID 84 (I): N 126.750 126.750 128.993 -2.243 RESID 84 (I): HA 4.446 4.446 4.511 -0.065 RESID 84 (I): C 174.788 174.788 176.000 -1.212 RESID 84 (I): CA 61.052 61.052 60.808 0.244 RESID 84 (I): CB 40.032 40.032 38.309 1.723 RESID 84 (I): H 8.714 8.714 8.733 -0.019 RESID 85 (V): N 127.160 127.160 131.311 -4.151 RESID 85 (V): HA 4.979 4.979 4.716 0.263 RESID 85 (V): C 176.539 176.539 175.060 1.479 RESID 85 (V): CA 60.062 60.062 61.947 -1.885 RESID 85 (V): CB 31.874 31.874 31.451 0.423 RESID 85 (V): H 8.464 8.464 8.824 -0.360 RESID 86 (S): N 121.723 121.723 120.938 0.785 RESID 86 (S): HA 4.490 4.490 4.879 -0.389 RESID 86 (S): C 172.447 172.447 174.315 -1.868 RESID 86 (S): CA 58.131 58.131 57.575 0.556 RESID 86 (S): CB 64.121 64.121 66.818 -2.697 RESID 86 (S): H 8.725 8.725 8.750 -0.025 RESID 87 (Q): N 121.657 121.657 121.162 0.495 RESID 87 (Q): HA 4.569 4.569 4.245 0.324 RESID 87 (Q): C 175.732 175.732 174.371 1.361 RESID 87 (Q): CA 56.426 56.426 57.044 -0.618 RESID 87 (Q): CB 29.119 29.119 29.152 -0.033 RESID 87 (Q): H 8.516 8.516 8.789 -0.273 RESID 88 (D): N 121.146 121.146 120.179 0.967 RESID 88 (D): HA 4.700 4.700 4.831 -0.131 RESID 88 (D): C 175.752 175.752 176.067 -0.315 RESID 88 (D): CA 53.079 53.079 53.780 -0.701 RESID 88 (D): CB 41.203 41.203 41.981 -0.778 RESID 88 (D): H 8.459 8.459 7.871 0.588 RESID 89 (E): N 125.736 125.736 123.985 1.751 RESID 89 (E): HA 3.934 3.934 4.014 -0.080 RESID 89 (E): C 178.820 178.820 178.381 0.439 RESID 89 (E): CA 59.544 59.544 59.460 0.084 RESID 89 (E): CB 29.627 29.627 29.376 0.251 RESID 89 (E): H 8.840 8.840 9.017 -0.177 RESID 90 (E): N 119.813 119.813 119.090 0.723 RESID 90 (E): HA 4.236 4.236 4.037 0.199 RESID 90 (E): C 178.385 178.385 178.811 -0.426 RESID 90 (E): CA 58.807 58.807 59.181 -0.374 RESID 90 (E): CB 29.177 29.177 29.142 0.035 RESID 90 (E): H 8.300 8.300 8.749 -0.449 RESID 91 (A): N 123.211 123.211 122.371 0.840 RESID 91 (A): HA 4.131 4.131 4.241 -0.110 RESID 91 (A): C 181.895 181.895 179.776 2.119 RESID 91 (A): CA 54.700 54.700 54.728 -0.028 RESID 91 (A): CB 17.881 17.881 18.079 -0.198 RESID 91 (A): H 7.670 7.670 8.103 -0.433 RESID 92 (L): N 118.903 118.903 119.061 -0.158 RESID 92 (L): HA 4.005 4.005 3.966 0.039 RESID 92 (L): C 177.951 177.951 179.022 -1.071 RESID 92 (L): CA 57.950 57.950 57.757 0.193 RESID 92 (L): CB 42.182 42.182 41.623 0.559 RESID 92 (L): H 8.190 8.190 8.150 0.040 RESID 93 (R): N 118.916 118.916 119.132 -0.216 RESID 93 (R): HA 4.098 4.098 4.114 -0.016 RESID 93 (R): C 178.775 178.775 178.501 0.274 RESID 93 (R): CA 59.342 59.342 59.572 -0.230 RESID 93 (R): CB 30.145 30.145 30.099 0.045 RESID 93 (R): H 7.868 7.868 7.921 -0.053 RESID 94 (K): N 118.989 118.989 118.461 0.528 RESID 94 (K): HA 4.057 4.057 4.103 -0.046 RESID 94 (K): C 179.270 179.270 179.054 0.216 RESID 94 (K): CA 59.235 59.235 59.559 -0.324 RESID 94 (K): CB 32.434 32.434 32.262 0.172 RESID 94 (K): H 8.236 8.236 8.126 0.110 RESID 95 (G): N 107.084 107.084 106.181 0.903 RESID 95 (G): C 175.285 175.285 175.782 -0.497 RESID 95 (G): CA 47.045 47.045 46.530 0.515 RESID 95 (G): H 8.296 8.296 7.716 0.580 RESID 96 (Y): N 121.591 121.591 123.753 -2.162 RESID 96 (Y): HA 4.046 4.046 4.147 -0.101 RESID 96 (Y): C 176.428 176.428 177.520 -1.092 RESID 96 (Y): CA 61.444 61.444 61.292 0.152 RESID 96 (Y): CB 38.590 38.590 38.658 -0.068 RESID 96 (Y): H 8.372 8.372 7.845 0.527 RESID 97 (E): N 117.883 117.883 117.310 0.573 RESID 97 (E): HA 3.831 3.831 3.751 0.080 RESID 97 (E): C 178.775 178.775 178.722 0.053 RESID 97 (E): CA 59.249 59.249 59.091 0.158 RESID 97 (E): CB 29.542 29.542 29.404 0.138 RESID 97 (E): H 8.205 8.205 8.258 -0.053 RESID 98 (D): N 117.644 117.644 120.186 -2.542 RESID 98 (D): HA 4.345 4.345 4.358 -0.013 RESID 98 (D): C 177.978 177.978 178.370 -0.392 RESID 98 (D): CA 57.113 57.113 57.074 0.039 RESID 98 (D): CB 41.991 41.991 40.969 1.022 RESID 98 (D): H 8.139 8.139 7.731 0.408 RESID 99 (K): N 116.691 116.691 118.447 -1.756 RESID 99 (K): HA 4.024 4.024 4.090 -0.066 RESID 99 (K): C 178.061 178.061 178.682 -0.621 RESID 99 (K): CA 58.006 58.006 58.324 -0.318 RESID 99 (K): CB 32.376 32.376 32.441 -0.065 RESID 99 (K): H 7.886 7.886 7.589 0.297 RESID 100 (K): N 120.645 120.645 120.380 0.265 RESID 100 (K): HA 4.074 4.074 4.118 -0.044 RESID 100 (K): C 180.486 180.486 178.511 1.975 RESID 100 (K): CA 58.183 58.183 58.892 -0.709 RESID 100 (K): CB 31.366 31.366 31.922 -0.555 RESID 100 (K): H 8.395 8.395 7.705 0.690 RESID 101 (K): N 119.297 119.297 118.798 0.499 RESID 101 (K): HA 4.082 4.082 3.981 0.101 RESID 101 (K): C 177.669 177.669 178.200 -0.531 RESID 101 (K): CA 58.466 58.466 58.576 -0.110 RESID 101 (K): CB 32.245 32.245 32.240 0.004 RESID 101 (K): H 7.713 7.713 7.568 0.145 RESID 102 (K): N 116.847 116.847 117.073 -0.226 RESID 102 (K): HA 4.093 4.093 4.019 0.074 RESID 102 (K): C 176.357 176.357 176.570 -0.213 RESID 102 (K): CA 55.789 55.789 56.450 -0.661 RESID 102 (K): CB 32.003 32.003 31.551 0.452 RESID 102 (K): H 7.124 7.124 7.450 -0.326 RESID 103 (G): N 105.781 105.781 104.509 1.272 RESID 103 (G): C 174.378 174.378 174.512 -0.134 RESID 103 (G): CA 45.054 45.054 44.649 0.405 RESID 103 (G): H 7.771 7.771 7.018 0.753 RESID 104 (Y): N 119.257 119.257 120.140 -0.883 RESID 104 (Y): HA 4.938 4.938 4.512 0.426 RESID 104 (Y): C 175.223 175.223 175.906 -0.683 RESID 104 (Y): CA 54.451 54.451 56.123 -1.672 RESID 104 (Y): CB 37.745 37.745 37.922 -0.177 RESID 104 (Y): H 6.914 6.914 7.504 -0.590 RESID 105 (D): N 122.574 122.574 126.097 -3.523 RESID 105 (D): HA 4.781 4.781 4.528 0.253 RESID 105 (D): C 174.818 174.818 175.236 -0.418 RESID 105 (D): CA 54.215 54.215 55.265 -1.050 RESID 105 (D): CB 41.801 41.801 40.515 1.286 RESID 105 (D): H 8.223 8.223 8.461 -0.238 RESID 106 (V): N 121.990 121.990 123.701 -1.711 RESID 106 (V): HA 5.257 5.257 4.675 0.582 RESID 106 (V): C 173.835 173.835 175.597 -1.762 RESID 106 (V): CA 60.042 60.042 61.492 -1.450 RESID 106 (V): CB 34.379 34.379 32.666 1.713 RESID 106 (V): H 7.876 7.876 7.819 0.057 RESID 107 (Y): N 125.444 125.444 128.100 -2.656 RESID 107 (Y): HA 5.007 5.007 4.868 0.139 RESID 107 (Y): C 174.765 174.765 175.278 -0.513 RESID 107 (Y): CA 56.065 56.065 57.026 -0.961 RESID 107 (Y): CB 41.889 41.889 41.101 0.788 RESID 107 (Y): H 9.400 9.400 9.012 0.388 RESID 108 (T): N 111.100 111.100 114.953 -3.853 RESID 108 (T): HA 5.212 5.212 4.856 0.356 RESID 108 (T): C 174.350 174.350 173.834 0.516 RESID 108 (T): CA 59.514 59.514 60.602 -1.088 RESID 108 (T): CB 70.911 70.911 70.215 0.696 RESID 108 (T): H 8.801 8.801 8.521 0.280 RESID 109 (S): N 114.650 114.650 120.868 -6.218 RESID 109 (S): HA 4.901 4.901 4.854 0.047 RESID 109 (S): C 172.399 172.399 174.191 -1.792 RESID 109 (S): CA 57.974 57.974 56.749 1.225 RESID 109 (S): CB 67.764 67.764 66.778 0.986 RESID 109 (S): H 8.565 8.565 8.880 -0.315 RESID 110 (R): N 119.807 119.807 122.477 -2.670 RESID 110 (R): HA 5.009 5.009 4.500 0.509 RESID 110 (R): C 175.995 175.995 175.148 0.847 RESID 110 (R): CA 56.009 56.009 57.805 -1.796 RESID 110 (R): CB 31.817 31.817 30.864 0.953 RESID 110 (R): H 8.948 8.948 8.718 0.230 RESID 111 (N): N 110.690 110.690 111.531 -0.841 RESID 111 (N): HA 4.633 4.633 4.735 -0.102 RESID 111 (N): C 174.460 174.460 175.107 -0.647 RESID 111 (N): CA 51.370 51.370 51.796 -0.426 RESID 111 (N): CB 40.117 40.117 40.166 -0.049 RESID 111 (N): H 7.426 7.426 7.326 0.100 RESID 112 (E): N 119.451 119.451 120.262 -0.811 RESID 112 (E): HA 3.808 3.808 4.004 -0.196 RESID 112 (E): C 176.445 176.445 177.555 -1.110 RESID 112 (E): CA 60.193 60.193 60.108 0.084 RESID 112 (E): CB 30.606 30.606 29.346 1.260 RESID 112 (E): H 9.529 9.529 8.947 0.582 RESID 113 (D): N 120.739 120.739 118.063 2.676 RESID 113 (D): HA 4.369 4.369 4.338 0.031 RESID 113 (D): C 179.043 179.043 178.647 0.396 RESID 113 (D): CA 58.105 58.105 57.697 0.408 RESID 113 (D): CB 40.947 40.947 40.215 0.732 RESID 113 (D): H 8.256 8.256 8.639 -0.383 RESID 114 (E): N 119.817 119.817 119.362 0.455 RESID 114 (E): HA 4.050 4.050 4.101 -0.051 RESID 114 (E): C 178.770 178.770 178.206 0.564 RESID 114 (E): CA 59.240 59.240 58.729 0.511 RESID 114 (E): CB 30.656 30.656 29.400 1.256 RESID 114 (E): H 8.577 8.577 7.736 0.841 RESID 115 (A): N 121.470 121.470 121.918 -0.448 RESID 115 (A): HA 4.055 4.055 3.970 0.085 RESID 115 (A): C 178.962 178.962 179.216 -0.254 RESID 115 (A): CA 55.213 55.213 55.302 -0.089 RESID 115 (A): CB 19.857 19.857 18.204 1.653 RESID 115 (A): H 8.358 8.358 7.914 0.444 RESID 116 (K): N 117.285 117.285 117.937 -0.652 RESID 116 (K): HA 3.658 3.658 3.892 -0.234 RESID 116 (K): C 178.583 178.583 178.485 0.098 RESID 116 (K): CA 60.917 60.917 59.762 1.155 RESID 116 (K): CB 32.811 32.811 32.204 0.607 RESID 116 (K): H 8.350 8.350 8.100 0.250 RESID 117 (K): N 118.433 118.433 118.824 -0.391 RESID 117 (K): HA 3.986 3.986 3.856 0.130 RESID 117 (K): C 179.380 179.380 179.024 0.356 RESID 117 (K): CA 59.605 59.605 59.357 0.248 RESID 117 (K): CB 32.382 32.382 32.097 0.285 RESID 117 (K): H 7.345 7.345 7.478 -0.133 RESID 118 (K): N 118.166 118.166 118.619 -0.453 RESID 118 (K): HA 3.939 3.939 3.527 0.412 RESID 118 (K): C 178.088 178.088 179.049 -0.961 RESID 118 (K): CA 57.556 57.556 57.965 -0.409 RESID 118 (K): CB 31.140 31.140 31.550 -0.410 RESID 118 (K): H 8.130 8.130 7.306 0.824 RESID 119 (L): N 120.654 120.654 120.194 0.460 RESID 119 (L): HA 3.784 3.784 3.852 -0.068 RESID 119 (L): C 177.567 177.567 178.729 -1.162 RESID 119 (L): CA 57.914 57.914 58.144 -0.230 RESID 119 (L): CB 42.174 42.174 41.623 0.551 RESID 119 (L): H 8.592 8.592 8.159 0.433 RESID 120 (K): N 118.314 118.314 118.209 0.105 RESID 120 (K): HA 3.545 3.545 3.605 -0.060 RESID 120 (K): C 178.624 178.624 179.392 -0.768 RESID 120 (K): CA 60.290 60.290 59.176 1.114 RESID 120 (K): CB 31.764 31.764 31.765 -0.001 RESID 120 (K): H 7.753 7.753 7.397 0.356 RESID 121 (E): N 118.446 118.446 119.736 -1.290 RESID 121 (E): HA 4.006 4.006 4.188 -0.182 RESID 121 (E): C 178.744 178.744 178.851 -0.107 RESID 121 (E): CA 59.539 59.539 59.214 0.325 RESID 121 (E): CB 29.363 29.363 29.500 -0.137 RESID 121 (E): H 7.777 7.777 7.929 -0.152 RESID 122 (A): N 121.333 121.333 121.973 -0.640 RESID 122 (A): HA 3.956 3.956 4.234 -0.278 RESID 122 (A): C 179.973 179.973 179.509 0.464 RESID 122 (A): CA 54.960 54.960 54.864 0.096 RESID 122 (A): CB 18.428 18.428 18.645 -0.217 RESID 122 (A): H 8.229 8.229 7.655 0.574 RESID 123 (L): N 118.790 118.790 118.267 0.523 RESID 123 (L): HA 3.780 3.780 4.161 -0.381 RESID 123 (L): C 179.703 179.703 179.391 0.312 RESID 123 (L): CA 57.889 57.889 57.156 0.733 RESID 123 (L): CB 40.852 40.852 41.779 -0.926 RESID 123 (L): H 8.177 8.177 8.169 0.008 RESID 124 (E): N 120.881 120.881 120.226 0.655 RESID 124 (E): HA 4.144 4.144 4.378 -0.234 RESID 124 (E): C 179.732 179.732 179.624 0.108 RESID 124 (E): CA 59.439 59.439 59.070 0.369 RESID 124 (E): CB 29.520 29.520 29.595 -0.075 RESID 124 (E): H 8.393 8.393 7.979 0.414 RESID 125 (K): N 119.526 119.526 119.757 -0.231 RESID 125 (K): HA 4.259 4.259 4.213 0.046 RESID 125 (K): C 177.862 177.862 178.296 -0.434 RESID 125 (K): CA 57.945 57.945 58.348 -0.403 RESID 125 (K): CB 32.357 32.357 31.980 0.377 RESID 125 (K): H 8.290 8.290 8.058 0.232 RESID 126 (S): N 114.103 114.103 112.270 1.833 RESID 126 (S): HA 4.385 4.385 4.430 -0.045 RESID 126 (S): C 174.460 174.460 175.341 -0.881 RESID 126 (S): CA 59.611 59.611 58.697 0.914 RESID 126 (S): CB 63.479 63.479 63.508 -0.029 RESID 126 (S): H 7.702 7.702 7.801 -0.099 RESID 127 (G): N 108.584 108.584 109.291 -0.707 RESID 127 (G): C 174.103 174.103 175.622 -1.519 RESID 127 (G): CA 45.437 45.437 45.873 -0.436 RESID 127 (G): H 7.933 7.933 7.800 0.133 RESID 128 (S): N 115.990 115.990 116.668 -0.678 RESID 128 (S): HA 4.590 4.590 4.267 0.323 RESID 128 (S): C 174.412 174.412 174.805 -0.393 RESID 128 (S): CA 57.986 57.986 61.258 -3.272 RESID 128 (S): CB 63.336 63.336 63.848 -0.512 RESID 128 (S): H 8.091 8.091 7.685 0.406 RESID 129 (L): N 125.492 125.492 119.338 6.154 RESID 129 (L): HA 4.441 4.441 4.616 -0.175 RESID 129 (L): C 177.084 177.084 175.227 1.857 RESID 129 (L): CA 54.876 54.876 53.438 1.438 RESID 129 (L): CB 42.309 42.309 44.319 -2.010 RESID 129 (L): H 8.262 8.262 7.665 0.597 RESID 130 (E): N 121.006 121.006 118.353 2.653 RESID 130 (E): HA 3.975 3.975 4.532 -0.557 RESID 130 (E): C 176.435 176.435 175.533 0.902 RESID 130 (E): CA 56.812 56.812 55.998 0.814 RESID 130 (E): CB 30.279 30.279 31.334 -1.055 RESID 130 (E): H 8.398 8.398 8.523 -0.125 RESID 131 (H): HA 4.591 4.591 4.463 0.128 RESID 131 (H): C 174.179 174.179 174.385 -0.206 RESID 131 (H): CA 56.149 56.149 57.160 -1.011 RESID 131 (H): CB 30.831 30.831 27.370 3.461 RESID 132 (H): N 125.794 125.794 122.315 3.479 RESID 132 (H): HA 4.416 4.416 4.403 0.013 RESID 132 (H): C 179.523 179.523 175.341 4.182 RESID 132 (H): CA 57.516 57.516 58.042 -0.526 RESID 132 (H): CB 31.008 31.008 30.990 0.018 RESID 132 (H): H 7.935 7.935 8.621 -0.686 N HA C CA CB H RESID 3 (V): 0.570 0.404 -0.779 -1.408 0.043 -0.189 RESID 4 (V): -1.905 -0.122 -2.127 -0.242 1.605 0.404 RESID 5 (I): -2.168 0.249 -0.767 -0.916 0.284 -0.163 RESID 6 (L): -0.450 0.120 -1.528 -0.273 2.406 0.749 RESID 7 (V): -2.764 0.102 -1.253 -0.614 -0.180 0.119 RESID 8 (L): -1.068 0.452 -1.103 -0.481 1.315 0.352 RESID 9 (T): -1.716 -0.092 -2.246 0.283 -0.259 -0.585 RESID 10 (G): -4.398 ----- 0.109 -1.385 ----- -0.636 RESID 11 (D): 0.370 -0.001 0.219 -0.288 0.056 -0.023 RESID 12 (E): ----- 0.169 0.554 -0.799 -0.545 ----- RESID 13 (R): 3.933 0.165 1.021 -0.025 -0.511 0.222 RESID 14 (I): 0.743 -0.163 0.202 0.737 -0.223 0.445 RESID 15 (A): -0.247 0.009 -0.087 0.856 0.191 0.026 RESID 16 (E): -0.811 0.335 -0.187 -0.935 -0.414 -0.039 RESID 17 (E): 0.781 -0.040 0.977 0.392 -0.299 0.167 RESID 18 (L): -1.865 0.028 -0.581 0.293 -0.875 0.270 RESID 19 (R): 2.275 -0.371 0.484 0.995 -0.516 0.634 RESID 20 (K): -0.594 -0.042 -0.185 0.018 0.410 0.409 RESID 21 (E): 1.597 -0.066 -0.263 0.094 -0.067 0.258 RESID 22 (V): -0.370 -0.244 -1.701 0.431 0.372 -0.007 RESID 23 (Q): -1.110 -0.476 -1.175 0.927 0.226 -0.496 RESID 24 (K): -2.023 -0.154 -1.448 -0.088 0.250 -0.347 RESID 25 (H): 1.914 -0.191 0.920 1.167 1.042 -0.010 RESID 26 (D): -1.292 -0.218 -0.319 -0.261 -0.935 0.295 RESID 27 (P): ----- -0.066 0.623 0.123 -0.255 ----- RESID 28 (N): -0.571 0.056 0.284 -0.205 0.645 0.780 RESID 29 (V): 2.359 -0.228 -1.324 0.861 0.366 -0.010 RESID 30 (K): 1.894 -0.005 -0.919 0.850 -1.215 0.650 RESID 31 (T): -0.258 0.493 0.866 -2.011 0.191 -0.168 RESID 32 (V): -1.318 0.256 -0.513 -0.614 -1.125 0.486 RESID 33 (P): ----- -0.211 -0.339 0.326 0.240 ----- RESID 34 (T): 1.237 0.087 0.276 -1.442 0.088 0.457 RESID 35 (K): ----- -0.006 -0.539 -0.133 0.416 ----- RESID 36 (D): 1.663 0.122 0.852 -0.180 -0.259 0.098 RESID 37 (K): ----- 0.058 0.260 0.064 0.197 ----- RESID 38 (E): 2.030 0.126 -0.011 -0.126 0.043 0.247 RESID 39 (K): 0.676 0.330 -0.870 -1.574 -0.213 0.529 RESID 40 (V): -2.344 -0.126 -0.381 0.703 0.255 0.078 RESID 41 (K): 0.676 0.446 -0.314 1.552 -0.146 -0.040 RESID 42 (E): 1.021 -0.011 0.487 0.461 0.540 0.392 RESID 43 (E): -0.922 0.138 0.765 0.114 -0.588 0.258 RESID 44 (I): 1.810 0.015 -0.821 0.430 -0.331 0.258 RESID 45 (E): -0.757 0.135 0.029 -0.243 -0.397 0.195 RESID 46 (K): -0.595 -0.033 -0.297 0.764 0.338 0.006 RESID 47 (A): 0.798 0.105 0.545 0.241 -0.781 0.288 RESID 48 (R): -0.572 0.021 0.935 0.132 -0.673 0.299 RESID 49 (K): 1.232 -0.044 0.550 0.406 0.287 0.122 RESID 50 (Q): -0.188 0.002 0.626 1.055 0.598 0.322 RESID 51 (G): 0.286 ----- 0.792 0.917 ----- 0.246 RESID 52 (R): 0.041 0.202 -1.047 0.132 -0.502 -0.008 RESID 53 (P): ----- -0.287 -1.740 -0.326 -0.626 ----- RESID 54 (I): -4.099 0.058 -1.528 -1.064 0.210 -0.806 RESID 55 (V): -3.849 0.422 -1.042 -0.773 1.399 -0.558 RESID 56 (V): -0.719 0.149 -1.494 -0.806 2.398 0.893 RESID 57 (F): -3.323 0.095 -0.697 0.184 1.519 0.029 RESID 58 (V): 0.121 -0.098 -0.816 0.097 0.351 0.418 RESID 59 (R): 5.145 -0.076 0.181 0.550 -0.495 0.218 RESID 60 (G): 0.445 ----- 0.644 1.812 ----- -0.221 RESID 61 (G): -3.539 ----- 0.182 -0.165 ----- 0.155 RESID 62 (D): -1.562 0.165 0.704 -0.814 0.412 0.279 RESID 63 (D): -1.837 -0.034 0.780 0.020 0.003 0.044 RESID 64 (E): -0.184 0.007 -0.557 -0.404 -0.560 0.009 RESID 65 (R): 2.145 0.125 -0.222 0.013 0.593 -0.634 RESID 66 (A): -3.177 -0.093 -0.615 0.072 -0.065 -0.182 RESID 67 (K): 1.022 -0.082 0.010 0.259 0.056 0.014 RESID 68 (D): -1.932 -0.119 0.414 0.304 0.533 0.410 RESID 69 (I): -0.372 -0.178 -0.845 0.413 0.229 0.305 RESID 70 (A): -1.260 -0.021 -0.390 0.509 0.288 0.517 RESID 71 (E): -4.378 0.033 0.691 0.474 0.347 0.329 RESID 72 (Y): 0.838 0.108 -0.600 -0.699 -0.330 0.124 RESID 73 (A): 0.357 -0.348 -0.705 0.091 0.422 0.486 RESID 74 (Q): -1.253 0.175 2.520 0.498 0.084 0.168 RESID 75 (K): 4.860 -0.061 -0.129 1.463 -0.193 0.775 RESID 76 (E): 0.136 -0.191 -0.864 -0.437 -0.083 -0.160 RESID 77 (G): -1.065 ----- 1.121 -0.115 ----- -0.021 RESID 78 (L): 3.004 -0.257 -0.636 1.110 -1.412 0.288 RESID 79 (R): -1.084 0.118 -0.660 0.647 1.699 -0.276 RESID 80 (V): -2.693 0.096 0.455 0.733 1.787 -0.252 RESID 81 (I): -0.712 0.239 -1.146 0.239 1.647 0.366 RESID 82 (V): -2.645 0.409 -0.947 -1.403 1.928 0.751 RESID 83 (I): -2.058 0.138 -1.457 -0.437 1.087 0.840 RESID 84 (I): -2.243 -0.065 -1.212 0.244 1.723 -0.019 RESID 85 (V): -4.151 0.263 1.479 -1.885 0.423 -0.360 RESID 86 (S): 0.785 -0.389 -1.868 0.556 -2.697 -0.025 RESID 87 (Q): 0.495 0.324 1.361 -0.618 -0.033 -0.273 RESID 88 (D): 0.967 -0.131 -0.315 -0.701 -0.778 0.588 RESID 89 (E): 1.751 -0.080 0.439 0.084 0.251 -0.177 RESID 90 (E): 0.723 0.199 -0.426 -0.374 0.035 -0.449 RESID 91 (A): 0.840 -0.110 2.119 -0.028 -0.198 -0.433 RESID 92 (L): -0.158 0.039 -1.071 0.193 0.559 0.040 RESID 93 (R): -0.216 -0.016 0.274 -0.230 0.045 -0.053 RESID 94 (K): 0.528 -0.046 0.216 -0.324 0.172 0.110 RESID 95 (G): 0.903 ----- -0.497 0.515 ----- 0.580 RESID 96 (Y): -2.162 -0.101 -1.092 0.152 -0.068 0.527 RESID 97 (E): 0.573 0.080 0.053 0.158 0.138 -0.053 RESID 98 (D): -2.542 -0.013 -0.392 0.039 1.022 0.408 RESID 99 (K): -1.756 -0.066 -0.621 -0.318 -0.065 0.297 RESID 100 (K): 0.265 -0.044 1.975 -0.709 -0.555 0.690 RESID 101 (K): 0.499 0.101 -0.531 -0.110 0.004 0.145 RESID 102 (K): -0.226 0.074 -0.213 -0.661 0.452 -0.326 RESID 103 (G): 1.272 ----- -0.134 0.405 ----- 0.753 RESID 104 (Y): -0.883 0.426 -0.683 -1.672 -0.177 -0.590 RESID 105 (D): -3.523 0.253 -0.418 -1.050 1.286 -0.238 RESID 106 (V): -1.711 0.582 -1.762 -1.450 1.713 0.057 RESID 107 (Y): -2.656 0.139 -0.513 -0.961 0.788 0.388 RESID 108 (T): -3.853 0.356 0.516 -1.088 0.696 0.280 RESID 109 (S): -6.218 0.047 -1.792 1.225 0.986 -0.315 RESID 110 (R): -2.670 0.509 0.847 -1.796 0.953 0.230 RESID 111 (N): -0.841 -0.102 -0.647 -0.426 -0.049 0.100 RESID 112 (E): -0.811 -0.196 -1.110 0.084 1.260 0.582 RESID 113 (D): 2.676 0.031 0.396 0.408 0.732 -0.383 RESID 114 (E): 0.455 -0.051 0.564 0.511 1.256 0.841 RESID 115 (A): -0.448 0.085 -0.254 -0.089 1.653 0.444 RESID 116 (K): -0.652 -0.234 0.098 1.155 0.607 0.250 RESID 117 (K): -0.391 0.130 0.356 0.248 0.285 -0.133 RESID 118 (K): -0.453 0.412 -0.961 -0.409 -0.410 0.824 RESID 119 (L): 0.460 -0.068 -1.162 -0.230 0.551 0.433 RESID 120 (K): 0.105 -0.060 -0.768 1.114 -0.001 0.356 RESID 121 (E): -1.290 -0.182 -0.107 0.325 -0.137 -0.152 RESID 122 (A): -0.640 -0.278 0.464 0.096 -0.217 0.574 RESID 123 (L): 0.523 -0.381 0.312 0.733 -0.926 0.008 RESID 124 (E): 0.655 -0.234 0.108 0.369 -0.075 0.414 RESID 125 (K): -0.231 0.046 -0.434 -0.403 0.377 0.232 RESID 126 (S): 1.833 -0.045 -0.881 0.914 -0.029 -0.099 RESID 127 (G): -0.707 ----- -1.519 -0.436 ----- 0.133 RESID 128 (S): -0.678 0.323 -0.393 -3.272 -0.512 0.406 RESID 129 (L): 6.154 -0.175 1.857 1.438 -2.010 0.597 RESID 130 (E): 2.653 -0.557 0.902 0.814 -1.055 -0.125 RESID 131 (H): ----- 0.128 -0.206 -1.011 3.461 ----- RESID 132 (H): 3.479 0.013 4.182 -0.526 0.018 -0.686 DATA CS_STAT_INFO N RMS: 2.018 ppm Count: 124 Average Difference: 0.328 +/- 1.999 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 140 Average Difference: -0.052 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 131 Average Difference: 0.177 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 0.805 ppm Count: 131 Average Difference: 0.038 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 122 Average Difference: -0.211 +/- 0.865 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 124 Average Difference: -0.147 +/- 0.368 ppm