For BMRB entry 19106: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 125.316 -2.738 RESID 1 (M): HA 4.438 4.438 4.611 -0.173 RESID 1 (M): C 175.498 175.498 176.021 -0.523 RESID 1 (M): CA 55.209 55.209 54.371 0.838 RESID 1 (M): CB 33.127 33.127 30.575 2.552 RESID 1 (M): H 8.334 8.334 8.552 -0.218 RESID 2 (A): N 125.676 125.676 125.403 0.273 RESID 2 (A): HA 4.321 4.321 3.873 0.448 RESID 2 (A): C 177.475 177.475 176.977 0.498 RESID 2 (A): CA 52.543 52.543 53.948 -1.405 RESID 2 (A): CB 19.224 19.224 19.021 0.203 RESID 2 (A): H 8.413 8.413 8.178 0.235 RESID 3 (C): N 118.706 118.706 116.227 2.479 RESID 3 (C): HA 4.582 4.582 4.627 -0.045 RESID 3 (C): C 174.779 174.779 173.265 1.514 RESID 3 (C): CA 58.348 58.348 58.035 0.313 RESID 3 (C): CB 28.183 28.183 28.873 -0.690 RESID 3 (C): H 8.396 8.396 7.862 0.534 RESID 4 (T): N 115.763 115.763 119.425 -3.662 RESID 4 (T): HA 4.377 4.377 4.589 -0.212 RESID 4 (T): C 174.653 174.653 174.578 0.075 RESID 4 (T): CA 61.719 61.719 62.040 -0.321 RESID 4 (T): CB 69.767 69.767 70.736 -0.969 RESID 4 (T): H 8.211 8.211 7.970 0.241 RESID 5 (G): N 110.808 110.808 110.373 0.435 RESID 5 (G): CA 44.433 44.433 45.080 -0.647 RESID 5 (G): H 8.222 8.222 8.396 -0.174 RESID 6 (P): HA 4.189 4.189 4.448 -0.259 RESID 6 (P): C 175.723 175.723 175.846 -0.123 RESID 6 (P): CA 63.210 63.210 62.350 0.860 RESID 6 (P): CB 31.090 31.090 32.210 -1.120 RESID 7 (S): N 115.811 115.811 110.278 5.533 RESID 7 (S): HA 4.607 4.607 4.568 0.039 RESID 7 (S): C 173.309 173.309 174.664 -1.355 RESID 7 (S): CA 57.647 57.647 57.281 0.367 RESID 7 (S): CB 65.566 65.566 65.195 0.371 RESID 7 (S): H 8.078 8.078 7.602 0.476 RESID 8 (L): N 121.865 121.865 123.438 -1.573 RESID 8 (L): HA 4.303 4.303 4.472 -0.169 RESID 8 (L): CA 59.649 59.649 59.792 -0.143 RESID 8 (L): CB 39.579 39.579 40.860 -1.281 RESID 8 (L): H 9.890 9.890 9.027 0.863 RESID 9 (P): HA 4.561 4.561 4.937 -0.376 RESID 9 (P): C 179.805 179.805 178.478 1.327 RESID 9 (P): CA 66.441 66.441 65.454 0.987 RESID 9 (P): CB 31.042 31.042 31.520 -0.478 RESID 10 (S): N 114.120 114.120 115.048 -0.928 RESID 10 (S): HA 4.356 4.356 4.320 0.036 RESID 10 (S): C 176.255 176.255 176.258 -0.003 RESID 10 (S): CA 62.273 62.273 61.947 0.326 RESID 10 (S): CB 62.789 62.789 63.044 -0.255 RESID 10 (S): H 7.984 7.984 8.389 -0.405 RESID 11 (A): N 126.630 126.630 122.570 4.060 RESID 11 (A): HA 3.749 3.749 3.951 -0.202 RESID 11 (A): C 179.178 179.178 179.373 -0.195 RESID 11 (A): CA 55.193 55.193 54.472 0.721 RESID 11 (A): CB 17.365 17.365 18.203 -0.838 RESID 11 (A): H 8.407 8.407 7.932 0.475 RESID 12 (F): N 116.698 116.698 119.085 -2.387 RESID 12 (F): HA 3.937 3.937 4.108 -0.171 RESID 12 (F): C 178.386 178.386 177.067 1.319 RESID 12 (F): CA 62.011 62.011 61.527 0.484 RESID 12 (F): CB 38.775 38.775 39.504 -0.729 RESID 12 (F): H 7.743 7.743 8.010 -0.267 RESID 13 (D): N 119.884 119.884 120.722 -0.838 RESID 13 (D): HA 4.402 4.402 4.527 -0.125 RESID 13 (D): C 179.625 179.625 178.809 0.816 RESID 13 (D): CA 57.354 57.354 57.424 -0.070 RESID 13 (D): CB 40.257 40.257 40.760 -0.503 RESID 13 (D): H 7.914 7.914 8.171 -0.257 RESID 14 (I): N 123.303 123.303 118.380 4.923 RESID 14 (I): HA 3.640 3.640 3.819 -0.179 RESID 14 (I): C 179.123 179.123 176.884 2.239 RESID 14 (I): CA 65.438 65.438 63.612 1.826 RESID 14 (I): CB 37.466 37.466 38.130 -0.664 RESID 14 (I): H 8.115 8.115 7.380 0.735 RESID 15 (L): N 118.621 118.621 118.879 -0.258 RESID 15 (L): HA 3.846 3.846 3.955 -0.109 RESID 15 (L): C 178.603 178.603 178.981 -0.378 RESID 15 (L): CA 57.504 57.504 57.089 0.415 RESID 15 (L): CB 42.035 42.035 42.027 0.008 RESID 15 (L): H 7.648 7.648 7.041 0.607 RESID 16 (G): N 103.419 103.419 105.245 -1.826 RESID 16 (G): C 175.087 175.087 174.516 0.571 RESID 16 (G): CA 46.778 46.778 46.270 0.508 RESID 16 (G): H 8.219 8.219 7.917 0.302 RESID 17 (A): N 121.895 121.895 120.667 1.228 RESID 17 (A): HA 4.381 4.381 4.362 0.019 RESID 17 (A): C 178.051 178.051 176.985 1.066 RESID 17 (A): CA 52.239 52.239 52.182 0.056 RESID 17 (A): CB 18.869 18.869 18.702 0.167 RESID 17 (A): H 7.607 7.607 7.468 0.139 RESID 18 (A): N 121.318 121.318 123.231 -1.913 RESID 18 (A): HA 4.120 4.120 4.315 -0.195 RESID 18 (A): C 178.427 178.427 177.606 0.821 RESID 18 (A): CA 54.002 54.002 52.797 1.205 RESID 18 (A): CB 19.091 19.091 20.455 -1.364 RESID 18 (A): H 7.474 7.474 7.821 -0.347 RESID 19 (G): N 104.401 104.401 106.581 -2.180 RESID 19 (G): C 173.477 173.477 173.862 -0.385 RESID 19 (G): CA 44.041 44.041 44.736 -0.695 RESID 19 (G): H 7.624 7.624 7.619 0.005 RESID 20 (Q): N 120.141 120.141 122.547 -2.406 RESID 20 (Q): HA 3.810 3.810 3.868 -0.058 RESID 20 (Q): C 177.255 177.255 177.352 -0.097 RESID 20 (Q): CA 60.028 60.028 59.229 0.799 RESID 20 (Q): CB 29.092 29.092 28.610 0.482 RESID 20 (Q): H 8.553 8.553 8.642 -0.089 RESID 21 (D): N 116.957 116.957 117.520 -0.563 RESID 21 (D): HA 4.353 4.353 4.394 -0.041 RESID 21 (D): C 179.392 179.392 178.186 1.206 RESID 21 (D): CA 57.833 57.833 57.546 0.287 RESID 21 (D): CB 39.786 39.786 39.515 0.271 RESID 21 (D): H 8.523 8.523 8.695 -0.172 RESID 22 (K): N 121.936 121.936 119.267 2.669 RESID 22 (K): HA 4.311 4.311 4.209 0.102 RESID 22 (K): C 178.862 178.862 178.671 0.191 RESID 22 (K): CA 57.487 57.487 58.858 -1.371 RESID 22 (K): CB 30.907 30.907 32.068 -1.161 RESID 22 (K): H 8.155 8.155 8.213 -0.058 RESID 23 (L): N 119.132 119.132 119.193 -0.061 RESID 23 (L): HA 4.001 4.001 4.043 -0.042 RESID 23 (L): C 178.787 178.787 178.441 0.346 RESID 23 (L): CA 58.360 58.360 57.129 1.232 RESID 23 (L): CB 41.243 41.243 40.990 0.253 RESID 23 (L): H 8.174 8.174 8.087 0.087 RESID 24 (L): N 120.186 120.186 119.329 0.857 RESID 24 (L): HA 3.930 3.930 3.672 0.258 RESID 24 (L): C 179.604 179.604 179.029 0.575 RESID 24 (L): CA 58.249 58.249 58.045 0.204 RESID 24 (L): CB 41.648 41.648 41.192 0.456 RESID 24 (L): H 8.628 8.628 7.380 1.248 RESID 25 (Y): N 121.109 121.109 120.358 0.751 RESID 25 (Y): HA 4.420 4.420 4.164 0.256 RESID 25 (Y): C 178.204 178.204 177.549 0.655 RESID 25 (Y): CA 60.727 60.727 60.925 -0.198 RESID 25 (Y): CB 37.439 37.439 37.919 -0.480 RESID 25 (Y): H 7.720 7.720 8.696 -0.976 RESID 26 (L): N 121.381 121.381 118.880 2.501 RESID 26 (L): HA 3.722 3.722 2.886 0.836 RESID 26 (L): C 177.963 177.963 178.926 -0.963 RESID 26 (L): CA 57.609 57.609 57.588 0.021 RESID 26 (L): CB 42.090 42.090 41.149 0.941 RESID 26 (L): H 8.533 8.533 7.498 1.035 RESID 27 (K): N 120.589 120.589 119.014 1.575 RESID 27 (K): HA 3.648 3.648 3.773 -0.125 RESID 27 (K): C 176.817 176.817 178.895 -2.078 RESID 27 (K): CA 59.880 59.880 59.551 0.329 RESID 27 (K): CB 32.131 32.131 32.052 0.079 RESID 27 (K): H 8.695 8.695 8.229 0.466 RESID 28 (H): N 113.296 113.296 115.463 -2.167 RESID 28 (H): HA 4.396 4.396 4.346 0.050 RESID 28 (H): C 177.753 177.753 177.170 0.583 RESID 28 (H): CA 58.518 58.518 58.843 -0.325 RESID 28 (H): CB 30.131 30.131 29.537 0.594 RESID 28 (H): H 7.097 7.097 8.124 -1.027 RESID 29 (K): N 120.962 120.962 118.994 1.968 RESID 29 (K): HA 3.833 3.833 4.209 -0.376 RESID 29 (K): C 178.988 178.988 179.129 -0.141 RESID 29 (K): CA 59.001 59.001 58.051 0.950 RESID 29 (K): CB 33.765 33.765 32.767 0.998 RESID 29 (K): H 8.326 8.326 7.776 0.550 RESID 30 (L): N 113.735 113.735 119.612 -5.877 RESID 30 (L): HA 4.148 4.148 4.106 0.042 RESID 30 (L): C 175.849 175.849 177.623 -1.774 RESID 30 (L): CA 55.251 55.251 56.432 -1.181 RESID 30 (L): CB 41.460 41.460 41.332 0.128 RESID 30 (L): H 8.390 8.390 8.095 0.295 RESID 31 (K): N 116.451 116.451 115.567 0.884 RESID 31 (K): HA 3.640 3.640 3.895 -0.255 RESID 31 (K): C 176.422 176.422 177.122 -0.700 RESID 31 (K): CA 56.562 56.562 58.118 -1.556 RESID 31 (K): CB 32.147 32.147 32.448 -0.301 RESID 31 (K): H 6.864 6.864 7.641 -0.777 RESID 32 (T): N 116.245 116.245 115.399 0.846 RESID 32 (T): HA 4.492 4.492 4.645 -0.153 RESID 32 (T): CA 59.774 59.774 59.564 0.210 RESID 32 (T): CB 69.772 69.772 69.679 0.093 RESID 32 (T): H 7.208 7.208 7.429 -0.221 RESID 33 (P): HA 4.228 4.228 4.663 -0.435 RESID 33 (P): C 176.358 176.358 175.909 0.449 RESID 33 (P): CA 63.381 63.381 62.370 1.011 RESID 33 (P): CB 32.235 32.235 32.495 -0.260 RESID 34 (R): N 123.301 123.301 119.465 3.836 RESID 34 (R): HA 4.740 4.740 4.694 0.046 RESID 34 (R): CA 53.276 53.276 53.027 0.249 RESID 34 (R): CB 32.121 32.121 28.926 3.195 RESID 34 (R): H 8.454 8.454 8.520 -0.066 RESID 35 (P): HA 4.337 4.337 4.434 -0.097 RESID 35 (P): C 177.915 177.915 177.267 0.648 RESID 35 (P): CA 63.486 63.486 63.303 0.182 RESID 35 (P): CB 31.830 31.830 30.354 1.476 RESID 36 (G): N 110.579 110.579 112.525 -1.946 RESID 36 (G): C 174.396 174.396 174.388 0.008 RESID 36 (G): CA 45.990 45.990 44.709 1.281 RESID 36 (G): H 8.818 8.818 8.353 0.465 RESID 37 (C): N 118.222 118.222 120.852 -2.630 RESID 37 (C): HA 4.696 4.696 4.486 0.210 RESID 37 (C): C 174.123 174.123 174.110 0.013 RESID 37 (C): CA 58.205 58.205 60.653 -2.448 RESID 37 (C): CB 27.965 27.965 28.331 -0.365 RESID 37 (C): H 7.714 7.714 7.866 -0.152 RESID 38 (Q): N 123.427 123.427 122.970 0.457 RESID 38 (Q): HA 4.305 4.305 4.646 -0.341 RESID 38 (Q): C 176.276 176.276 175.974 0.302 RESID 38 (Q): CA 57.749 57.749 55.909 1.840 RESID 38 (Q): CB 28.685 28.685 29.957 -1.272 RESID 38 (Q): H 8.822 8.822 8.596 0.226 RESID 39 (G): N 109.239 109.239 108.625 0.614 RESID 39 (G): C 174.870 174.870 175.190 -0.320 RESID 39 (G): CA 45.151 45.151 45.634 -0.483 RESID 39 (G): H 8.804 8.804 8.374 0.430 RESID 40 (Q): N 119.686 119.686 120.642 -0.956 RESID 40 (Q): HA 3.808 3.808 4.047 -0.239 RESID 40 (Q): C 176.371 176.371 177.063 -0.692 RESID 40 (Q): CA 59.556 59.556 59.743 -0.187 RESID 40 (Q): CB 28.727 28.727 28.749 -0.022 RESID 40 (Q): H 8.393 8.393 8.275 0.118 RESID 41 (D): N 118.745 118.745 120.073 -1.328 RESID 41 (D): HA 4.423 4.423 4.311 0.113 RESID 41 (D): C 178.998 178.998 178.753 0.245 RESID 41 (D): CA 56.380 56.380 57.300 -0.920 RESID 41 (D): CB 39.338 39.338 39.938 -0.599 RESID 41 (D): H 8.378 8.378 8.588 -0.210 RESID 42 (L): N 124.709 124.709 120.062 4.647 RESID 42 (L): HA 3.943 3.943 4.067 -0.124 RESID 42 (L): C 177.927 177.927 178.078 -0.151 RESID 42 (L): CA 57.422 57.422 58.017 -0.596 RESID 42 (L): CB 41.248 41.248 42.035 -0.787 RESID 42 (L): H 8.112 8.112 7.991 0.121 RESID 43 (L): N 118.567 118.567 119.242 -0.675 RESID 43 (L): HA 4.106 4.106 3.710 0.396 RESID 43 (L): C 178.079 178.079 178.219 -0.140 RESID 43 (L): CA 57.399 57.399 57.217 0.182 RESID 43 (L): CB 40.594 40.594 41.409 -0.815 RESID 43 (L): H 8.000 8.000 7.448 0.552 RESID 44 (H): N 118.301 118.301 117.918 0.383 RESID 44 (H): HA 3.696 3.696 3.905 -0.209 RESID 44 (H): C 175.892 175.892 176.896 -1.004 RESID 44 (H): CA 61.411 61.411 59.053 2.357 RESID 44 (H): CB 29.643 29.643 30.227 -0.584 RESID 44 (H): H 8.680 8.680 8.652 0.028 RESID 45 (A): N 119.693 119.693 120.561 -0.868 RESID 45 (A): HA 3.833 3.833 3.939 -0.106 RESID 45 (A): C 179.114 179.114 179.087 0.027 RESID 45 (A): CA 55.773 55.773 54.610 1.163 RESID 45 (A): CB 17.386 17.386 18.549 -1.163 RESID 45 (A): H 7.446 7.446 7.546 -0.100 RESID 46 (M): N 116.005 116.005 115.879 0.126 RESID 46 (M): HA 3.775 3.775 3.858 -0.083 RESID 46 (M): C 177.728 177.728 177.196 0.532 RESID 46 (M): CA 60.106 60.106 58.148 1.958 RESID 46 (M): CB 33.824 33.824 31.915 1.909 RESID 46 (M): H 7.864 7.864 7.538 0.326 RESID 47 (V): N 121.171 121.171 119.041 2.130 RESID 47 (V): HA 3.244 3.244 3.655 -0.411 RESID 47 (V): C 177.376 177.376 177.144 0.232 RESID 47 (V): CA 67.275 67.275 63.883 3.392 RESID 47 (V): CB 31.207 31.207 31.392 -0.185 RESID 47 (V): H 8.403 8.403 7.711 0.692 RESID 48 (L): N 117.798 117.798 120.897 -3.099 RESID 48 (L): HA 3.748 3.748 3.857 -0.109 RESID 48 (L): C 179.538 179.538 179.101 0.437 RESID 48 (L): CA 58.339 58.339 57.647 0.693 RESID 48 (L): CB 41.153 41.153 40.470 0.683 RESID 48 (L): H 7.823 7.823 7.528 0.295 RESID 49 (L): N 118.085 118.085 118.249 -0.164 RESID 49 (L): HA 3.819 3.819 3.975 -0.156 RESID 49 (L): C 181.440 181.440 179.181 2.259 RESID 49 (L): CA 58.306 58.306 57.631 0.675 RESID 49 (L): CB 41.133 41.133 40.406 0.727 RESID 49 (L): H 7.844 7.844 7.686 0.158 RESID 50 (K): N 120.240 120.240 115.745 4.495 RESID 50 (K): HA 4.165 4.165 4.055 0.110 RESID 50 (K): C 178.310 178.310 178.399 -0.089 RESID 50 (K): CA 56.179 56.179 58.571 -2.392 RESID 50 (K): CB 31.135 31.135 31.714 -0.579 RESID 50 (K): H 8.125 8.125 7.870 0.255 RESID 51 (L): N 120.032 120.032 114.490 5.542 RESID 51 (L): HA 4.311 4.311 4.374 -0.063 RESID 51 (L): C 177.207 177.207 178.319 -1.112 RESID 51 (L): CA 55.371 55.371 55.652 -0.281 RESID 51 (L): CB 43.630 43.630 42.704 0.926 RESID 51 (L): H 8.025 8.025 7.842 0.183 RESID 52 (G): N 108.071 108.071 105.214 2.857 RESID 52 (G): C 175.160 175.160 173.736 1.424 RESID 52 (G): CA 45.674 45.674 44.579 1.095 RESID 52 (G): H 7.900 7.900 8.202 -0.302 RESID 53 (Q): N 122.790 122.790 119.134 3.656 RESID 53 (Q): HA 4.612 4.612 4.688 -0.076 RESID 53 (Q): C 175.887 175.887 175.471 0.416 RESID 53 (Q): CA 54.062 54.062 54.231 -0.169 RESID 53 (Q): CB 26.062 26.062 27.840 -1.778 RESID 53 (Q): H 8.073 8.073 7.623 0.450 RESID 54 (E): N 120.601 120.601 123.366 -2.765 RESID 54 (E): HA 3.725 3.725 4.105 -0.380 RESID 54 (E): C 178.242 178.242 176.890 1.352 RESID 54 (E): CA 60.753 60.753 59.044 1.709 RESID 54 (E): CB 30.072 30.072 29.316 0.756 RESID 54 (E): H 7.753 7.753 8.756 -1.003 RESID 55 (T): N 116.391 116.391 116.318 0.073 RESID 55 (T): HA 3.871 3.871 3.913 -0.042 RESID 55 (T): C 176.644 176.644 176.520 0.124 RESID 55 (T): CA 67.028 67.028 67.271 -0.243 RESID 55 (T): CB 68.161 68.161 68.506 -0.345 RESID 55 (T): H 8.517 8.517 8.445 0.072 RESID 56 (E): N 121.830 121.830 119.461 2.369 RESID 56 (E): HA 3.943 3.943 4.236 -0.293 RESID 56 (E): C 179.578 179.578 177.806 1.772 RESID 56 (E): CA 60.068 60.068 58.580 1.488 RESID 56 (E): CB 29.322 29.322 29.764 -0.442 RESID 56 (E): H 8.589 8.589 7.489 1.100 RESID 57 (A): N 122.430 122.430 123.282 -0.852 RESID 57 (A): HA 3.902 3.902 3.796 0.106 RESID 57 (A): C 179.389 179.389 179.704 -0.315 RESID 57 (A): CA 55.469 55.469 55.209 0.260 RESID 57 (A): CB 18.854 18.854 18.179 0.675 RESID 57 (A): H 8.625 8.625 7.939 0.686 RESID 58 (R): N 117.333 117.333 117.124 0.209 RESID 58 (R): HA 3.838 3.838 4.011 -0.173 RESID 58 (R): C 179.304 179.304 178.792 0.512 RESID 58 (R): CA 60.822 60.822 59.528 1.294 RESID 58 (R): CB 30.058 30.058 30.052 0.007 RESID 58 (R): H 8.465 8.465 8.296 0.169 RESID 59 (I): N 121.120 121.120 121.786 -0.666 RESID 59 (I): HA 3.761 3.761 3.705 0.056 RESID 59 (I): C 179.389 179.389 178.092 1.297 RESID 59 (I): CA 65.223 65.223 64.741 0.482 RESID 59 (I): CB 38.301 38.301 37.881 0.420 RESID 59 (I): H 7.746 7.746 7.995 -0.249 RESID 60 (S): N 117.548 117.548 115.253 2.295 RESID 60 (S): HA 4.252 4.252 4.125 0.127 RESID 60 (S): C 177.179 177.179 177.477 -0.298 RESID 60 (S): CA 62.616 62.616 61.971 0.645 RESID 60 (S): CB 62.765 62.765 63.061 -0.296 RESID 60 (S): H 8.008 8.008 8.262 -0.254 RESID 61 (L): N 120.438 120.438 122.452 -2.014 RESID 61 (L): HA 3.933 3.933 3.976 -0.043 RESID 61 (L): C 180.019 180.019 178.619 1.400 RESID 61 (L): CA 57.927 57.927 58.207 -0.280 RESID 61 (L): CB 41.239 41.239 42.037 -0.798 RESID 61 (L): H 8.687 8.687 8.490 0.197 RESID 62 (E): N 123.559 123.559 118.143 5.416 RESID 62 (E): HA 4.077 4.077 3.982 0.095 RESID 62 (E): C 179.190 179.190 177.200 1.990 RESID 62 (E): CA 59.308 59.308 58.249 1.059 RESID 62 (E): CB 28.857 28.857 29.670 -0.813 RESID 62 (E): H 8.303 8.303 8.338 -0.035 RESID 63 (A): N 120.247 120.247 120.108 0.139 RESID 63 (A): HA 4.258 4.258 4.381 -0.123 RESID 63 (A): C 178.930 178.930 177.938 0.992 RESID 63 (A): CA 54.035 54.035 52.423 1.612 RESID 63 (A): CB 17.903 17.903 19.102 -1.199 RESID 63 (A): H 7.264 7.264 7.840 -0.576 RESID 64 (L): N 117.882 117.882 118.885 -1.003 RESID 64 (L): HA 4.501 4.501 4.561 -0.060 RESID 64 (L): C 177.475 177.475 176.749 0.726 RESID 64 (L): CA 53.929 53.929 53.851 0.078 RESID 64 (L): CB 42.710 42.710 41.611 1.099 RESID 64 (L): H 7.214 7.214 7.722 -0.508 RESID 65 (K): N 117.238 117.238 120.366 -3.128 RESID 65 (K): HA 4.016 4.016 3.907 0.109 RESID 65 (K): C 175.742 175.742 177.215 -1.473 RESID 65 (K): CA 59.157 59.157 58.925 0.232 RESID 65 (K): CB 32.395 32.395 32.077 0.318 RESID 65 (K): H 6.972 6.972 8.372 -1.400 RESID 66 (A): N 123.105 123.105 119.876 3.229 RESID 66 (A): HA 4.198 4.198 4.160 0.037 RESID 66 (A): C 177.322 177.322 177.574 -0.252 RESID 66 (A): CA 53.609 53.609 53.355 0.254 RESID 66 (A): CB 18.409 18.409 18.891 -0.482 RESID 66 (A): H 8.442 8.442 8.115 0.327 RESID 67 (D): N 119.782 119.782 119.237 0.545 RESID 67 (D): HA 4.700 4.700 4.480 0.220 RESID 67 (D): C 176.206 176.206 176.245 -0.039 RESID 67 (D): CA 53.116 53.116 54.438 -1.322 RESID 67 (D): CB 42.974 42.974 40.156 2.818 RESID 67 (D): H 8.447 8.447 7.974 0.473 RESID 68 (A): N 128.893 128.893 126.841 2.052 RESID 68 (A): HA 3.867 3.867 4.302 -0.435 RESID 68 (A): C 180.524 180.524 178.129 2.395 RESID 68 (A): CA 55.476 55.476 53.901 1.575 RESID 68 (A): CB 19.226 19.226 19.385 -0.159 RESID 68 (A): H 9.029 9.029 8.493 0.536 RESID 69 (V): N 119.037 119.037 116.999 2.038 RESID 69 (V): HA 3.583 3.583 3.848 -0.265 RESID 69 (V): C 177.398 177.398 176.950 0.448 RESID 69 (V): CA 66.563 66.563 65.230 1.333 RESID 69 (V): CB 30.320 30.320 31.301 -0.981 RESID 69 (V): H 8.557 8.557 8.095 0.462 RESID 70 (A): N 123.436 123.436 122.025 1.411 RESID 70 (A): HA 3.816 3.816 4.232 -0.416 RESID 70 (A): C 180.426 180.426 179.070 1.356 RESID 70 (A): CA 55.556 55.556 54.735 0.821 RESID 70 (A): CB 19.095 19.095 18.935 0.160 RESID 70 (A): H 7.712 7.712 7.351 0.361 RESID 71 (R): N 116.298 116.298 116.186 0.112 RESID 71 (R): HA 3.967 3.967 4.076 -0.109 RESID 71 (R): C 178.852 178.852 177.598 1.254 RESID 71 (R): CA 60.411 60.411 58.563 1.848 RESID 71 (R): CB 30.737 30.737 30.255 0.482 RESID 71 (R): H 8.006 8.006 7.769 0.237 RESID 72 (L): N 122.591 122.591 118.792 3.799 RESID 72 (L): HA 4.123 4.123 4.455 -0.332 RESID 72 (L): C 178.295 178.295 177.201 1.094 RESID 72 (L): CA 58.526 58.526 56.574 1.952 RESID 72 (L): CB 41.697 41.697 42.257 -0.560 RESID 72 (L): H 7.542 7.542 7.502 0.040 RESID 73 (V): N 119.763 119.763 119.795 -0.032 RESID 73 (V): HA 3.763 3.763 4.356 -0.593 RESID 73 (V): C 177.988 177.988 177.237 0.751 RESID 73 (V): CA 66.594 66.594 64.580 2.014 RESID 73 (V): CB 31.293 31.293 30.721 0.572 RESID 73 (V): H 8.282 8.282 7.643 0.639 RESID 74 (A): N 121.123 121.123 123.122 -1.999 RESID 74 (A): HA 4.019 4.019 4.337 -0.318 RESID 74 (A): C 179.379 179.379 178.410 0.969 RESID 74 (A): CA 54.682 54.682 55.811 -1.129 RESID 74 (A): CB 18.052 18.052 18.909 -0.857 RESID 74 (A): H 8.389 8.389 7.638 0.751 RESID 75 (R): N 117.746 117.746 115.729 2.017 RESID 75 (R): HA 4.388 4.388 4.500 -0.112 RESID 75 (R): C 178.501 178.501 178.213 0.288 RESID 75 (R): CA 58.518 58.518 57.601 0.917 RESID 75 (R): CB 30.896 30.896 29.940 0.956 RESID 75 (R): H 8.060 8.060 7.956 0.104 RESID 76 (Q): N 116.893 116.893 120.082 -3.189 RESID 76 (Q): HA 3.936 3.936 4.034 -0.098 RESID 76 (Q): C 177.929 177.929 176.194 1.735 RESID 76 (Q): CA 58.122 58.122 58.140 -0.018 RESID 76 (Q): CB 28.429 28.429 28.936 -0.507 RESID 76 (Q): H 8.446 8.446 7.858 0.588 RESID 77 (W): N 115.089 115.089 118.234 -3.145 RESID 77 (W): HA 4.859 4.859 4.689 0.170 RESID 77 (W): C 175.976 175.976 177.760 -1.784 RESID 77 (W): CA 59.383 59.383 58.319 1.064 RESID 77 (W): CB 30.977 30.977 31.054 -0.077 RESID 77 (W): H 8.239 8.239 7.760 0.479 RESID 78 (A): N 119.710 119.710 119.614 0.096 RESID 78 (A): HA 4.813 4.813 4.161 0.652 RESID 78 (A): C 177.056 177.056 178.156 -1.100 RESID 78 (A): CA 51.042 51.042 54.215 -3.172 RESID 78 (A): CB 20.809 20.809 18.895 1.914 RESID 78 (A): H 7.568 7.568 7.668 -0.100 RESID 79 (G): N 107.532 107.532 105.675 1.857 RESID 79 (G): C 174.552 174.552 175.097 -0.545 RESID 79 (G): CA 46.759 46.759 45.158 1.601 RESID 79 (G): H 7.916 7.916 8.280 -0.364 RESID 80 (V): N 120.012 120.012 119.370 0.642 RESID 80 (V): HA 3.936 3.936 3.807 0.129 RESID 80 (V): C 175.293 175.293 176.942 -1.649 RESID 80 (V): CA 62.394 62.394 64.431 -2.037 RESID 80 (V): CB 32.028 32.028 32.323 -0.295 RESID 80 (V): H 7.596 7.596 7.993 -0.397 RESID 81 (D): N 126.465 126.465 123.693 2.772 RESID 81 (D): HA 4.601 4.601 4.565 0.036 RESID 81 (D): C 175.900 175.900 175.691 0.209 RESID 81 (D): CA 54.275 54.275 53.700 0.575 RESID 81 (D): CB 41.197 41.197 39.010 2.187 RESID 81 (D): H 8.430 8.430 8.598 -0.168 RESID 82 (S): N 115.688 115.688 112.448 3.240 RESID 82 (S): HA 4.527 4.527 3.983 0.544 RESID 82 (S): C 174.749 174.749 174.976 -0.227 RESID 82 (S): CA 57.813 57.813 58.940 -1.127 RESID 82 (S): CB 64.274 64.274 62.705 1.569 RESID 82 (S): H 8.120 8.120 8.094 0.026 RESID 83 (T): N 115.318 115.318 112.553 2.765 RESID 83 (T): HA 4.313 4.313 3.977 0.336 RESID 83 (T): C 174.525 174.525 175.142 -0.617 RESID 83 (T): CA 62.125 62.125 64.248 -2.123 RESID 83 (T): CB 69.400 69.400 69.076 0.324 RESID 83 (T): H 8.296 8.296 8.113 0.183 RESID 84 (E): N 122.674 122.674 120.201 2.473 RESID 84 (E): HA 4.223 4.223 4.419 -0.196 RESID 84 (E): C 175.704 175.704 174.868 0.836 RESID 84 (E): CA 56.278 56.278 55.977 0.300 RESID 84 (E): CB 30.509 30.509 30.610 -0.101 RESID 84 (E): H 8.292 8.292 8.176 0.116 RESID 85 (D): N 123.022 123.022 119.345 3.677 RESID 85 (D): HA 4.831 4.831 4.987 -0.156 RESID 85 (D): CA 52.701 52.701 51.844 0.857 RESID 85 (D): CB 40.972 40.972 40.958 0.014 RESID 85 (D): H 8.369 8.369 8.323 0.046 RESID 86 (P): HA 4.387 4.387 4.502 -0.115 RESID 86 (P): C 176.488 176.488 175.547 0.941 RESID 86 (P): CA 63.408 63.408 62.972 0.436 RESID 86 (P): CB 32.010 32.010 30.566 1.444 RESID 87 (E): N 119.923 119.923 122.429 -2.506 RESID 87 (E): HA 4.316 4.316 4.477 -0.161 RESID 87 (E): C 175.945 175.945 174.927 1.018 RESID 87 (E): CA 55.748 55.748 55.306 0.442 RESID 87 (E): CB 31.103 31.103 31.417 -0.314 RESID 87 (E): H 8.147 8.147 8.099 0.048 RESID 88 (E): N 123.715 123.715 124.032 -0.317 RESID 88 (E): HA 4.524 4.524 4.430 0.094 RESID 88 (E): CA 54.394 54.394 55.084 -0.690 RESID 88 (E): CB 29.796 29.796 30.101 -0.305 RESID 88 (E): H 8.535 8.535 8.618 -0.083 RESID 89 (P): HA 4.673 4.673 4.614 0.059 RESID 89 (P): CA 61.531 61.531 61.496 0.035 RESID 89 (P): CB 31.575 31.575 31.445 0.130 RESID 90 (P): HA 4.475 4.475 4.445 0.030 RESID 90 (P): C 178.075 178.075 176.615 1.460 RESID 90 (P): CA 64.211 64.211 64.672 -0.461 RESID 90 (P): CB 31.963 31.963 31.879 0.084 RESID 91 (D): N 117.462 117.462 118.283 -0.821 RESID 91 (D): HA 5.047 5.047 5.026 0.021 RESID 91 (D): C 177.630 177.630 177.477 0.153 RESID 91 (D): CA 54.012 54.012 53.446 0.566 RESID 91 (D): CB 40.281 40.281 39.824 0.457 RESID 91 (D): H 8.698 8.698 8.505 0.193 RESID 92 (V): N 121.506 121.506 120.632 0.874 RESID 92 (V): HA 4.002 4.002 3.758 0.244 RESID 92 (V): C 175.925 175.925 175.633 0.292 RESID 92 (V): CA 65.261 65.261 65.806 -0.545 RESID 92 (V): CB 32.046 32.046 31.955 0.091 RESID 92 (V): H 7.871 7.871 7.338 0.533 RESID 93 (S): N 116.700 116.700 112.721 3.979 RESID 93 (S): HA 3.991 3.991 4.457 -0.466 RESID 93 (S): C 177.348 177.348 175.984 1.364 RESID 93 (S): CA 62.476 62.476 59.827 2.649 RESID 93 (S): CB 61.943 61.943 63.890 -1.947 RESID 93 (S): H 9.011 9.011 8.116 0.895 RESID 94 (W): N 127.970 127.970 124.753 3.217 RESID 94 (W): HA 4.407 4.407 4.265 0.142 RESID 94 (W): C 177.839 177.839 177.657 0.182 RESID 94 (W): CA 58.506 58.506 60.470 -1.964 RESID 94 (W): CB 29.988 29.988 28.575 1.413 RESID 94 (W): H 7.721 7.721 8.374 -0.653 RESID 95 (A): N 122.881 122.881 120.095 2.786 RESID 95 (A): HA 3.990 3.990 4.006 -0.016 RESID 95 (A): C 180.183 180.183 179.296 0.887 RESID 95 (A): CA 55.911 55.911 55.267 0.644 RESID 95 (A): CB 18.651 18.651 18.475 0.176 RESID 95 (A): H 8.205 8.205 8.811 -0.606 RESID 96 (V): N 117.023 117.023 117.966 -0.943 RESID 96 (V): HA 3.416 3.416 3.877 -0.462 RESID 96 (V): C 177.239 177.239 177.306 -0.067 RESID 96 (V): CA 67.338 67.338 65.947 1.391 RESID 96 (V): CB 31.671 31.671 31.491 0.180 RESID 96 (V): H 8.844 8.844 8.058 0.786 RESID 97 (A): N 122.999 122.999 122.953 0.046 RESID 97 (A): HA 3.727 3.727 4.024 -0.297 RESID 97 (A): C 178.285 178.285 179.149 -0.864 RESID 97 (A): CA 55.999 55.999 54.389 1.610 RESID 97 (A): CB 14.195 14.195 18.399 -4.204 RESID 97 (A): H 7.568 7.568 8.198 -0.630 RESID 98 (R): N 116.176 116.176 118.245 -2.069 RESID 98 (R): HA 4.066 4.066 4.306 -0.240 RESID 98 (R): C 180.142 180.142 178.686 1.456 RESID 98 (R): CA 60.281 60.281 58.871 1.410 RESID 98 (R): CB 30.211 30.211 30.513 -0.302 RESID 98 (R): H 7.847 7.847 8.348 -0.501 RESID 99 (L): N 119.745 119.745 120.959 -1.214 RESID 99 (L): HA 4.033 4.033 4.135 -0.102 RESID 99 (L): C 178.949 178.949 178.727 0.222 RESID 99 (L): CA 58.336 58.336 57.966 0.370 RESID 99 (L): CB 41.822 41.822 41.772 0.050 RESID 99 (L): H 8.458 8.458 8.455 0.003 RESID 100 (Y): N 117.730 117.730 117.296 0.434 RESID 100 (Y): HA 3.868 3.868 4.192 -0.324 RESID 100 (Y): C 178.607 178.607 177.282 1.325 RESID 100 (Y): CA 63.505 63.505 61.470 2.035 RESID 100 (Y): CB 38.070 38.070 37.968 0.102 RESID 100 (Y): H 8.941 8.941 7.867 1.074 RESID 101 (H): N 119.797 119.797 118.370 1.427 RESID 101 (H): HA 4.523 4.523 4.411 0.112 RESID 101 (H): C 176.559 176.559 176.034 0.525 RESID 101 (H): CA 61.166 61.166 59.074 2.092 RESID 101 (H): CB 31.451 31.451 29.394 2.057 RESID 101 (H): H 8.610 8.610 7.949 0.661 RESID 102 (L): N 118.531 118.531 116.904 1.627 RESID 102 (L): HA 3.805 3.805 4.076 -0.271 RESID 102 (L): C 179.429 179.429 178.707 0.722 RESID 102 (L): CA 57.882 57.882 55.802 2.080 RESID 102 (L): CB 42.020 42.020 42.407 -0.387 RESID 102 (L): H 7.335 7.335 7.354 -0.019 RESID 103 (L): N 117.525 117.525 121.314 -3.789 RESID 103 (L): HA 3.739 3.739 4.286 -0.547 RESID 103 (L): C 178.774 178.774 178.311 0.463 RESID 103 (L): CA 58.110 58.110 57.362 0.748 RESID 103 (L): CB 42.030 42.030 41.263 0.767 RESID 103 (L): H 8.465 8.465 7.458 1.007 RESID 104 (A): N 122.967 122.967 118.872 4.095 RESID 104 (A): HA 4.440 4.440 4.554 -0.114 RESID 104 (A): C 182.971 182.971 177.672 5.299 RESID 104 (A): CA 54.971 54.971 53.404 1.567 RESID 104 (A): CB 17.514 17.514 18.460 -0.946 RESID 104 (A): H 8.590 8.590 8.011 0.579 RESID 105 (E): N 122.966 122.966 115.652 7.314 RESID 105 (E): HA 4.002 4.002 4.330 -0.328 RESID 105 (E): C 178.604 178.604 177.510 1.094 RESID 105 (E): CA 59.395 59.395 57.028 2.367 RESID 105 (E): CB 29.794 29.794 30.043 -0.249 RESID 105 (E): H 8.438 8.438 7.838 0.600 RESID 106 (E): N 115.233 115.233 117.568 -2.335 RESID 106 (E): HA 4.405 4.405 4.424 -0.019 RESID 106 (E): C 174.792 174.792 176.051 -1.259 RESID 106 (E): CA 55.097 55.097 55.776 -0.679 RESID 106 (E): CB 28.976 28.976 30.043 -1.067 RESID 106 (E): H 7.407 7.407 7.583 -0.176 RESID 107 (K): N 113.470 113.470 116.106 -2.636 RESID 107 (K): HA 4.061 4.061 4.051 0.010 RESID 107 (K): C 176.354 176.354 175.865 0.489 RESID 107 (K): CA 57.158 57.158 56.775 0.383 RESID 107 (K): CB 28.274 28.274 29.390 -1.117 RESID 107 (K): H 8.007 8.007 7.844 0.163 RESID 108 (L): N 116.464 116.464 115.468 0.996 RESID 108 (L): HA 4.365 4.365 4.445 -0.080 RESID 108 (L): C 175.618 175.618 176.515 -0.897 RESID 108 (L): CA 55.105 55.105 55.242 -0.138 RESID 108 (L): CB 42.410 42.410 43.615 -1.205 RESID 108 (L): H 8.486 8.486 8.392 0.094 RESID 109 (C): N 112.678 112.678 117.106 -4.428 RESID 109 (C): HA 4.996 4.996 4.852 0.144 RESID 109 (C): CA 54.523 54.523 56.178 -1.655 RESID 109 (C): CB 28.860 28.860 30.969 -2.109 RESID 109 (C): H 7.456 7.456 7.445 0.011 RESID 110 (P): HA 4.560 4.560 4.611 -0.051 RESID 110 (P): C 177.619 177.619 177.634 -0.015 RESID 110 (P): CA 62.725 62.725 62.731 -0.006 RESID 110 (P): CB 32.413 32.413 32.674 -0.261 RESID 111 (A): N 126.794 126.794 126.270 0.524 RESID 111 (A): HA 3.971 3.971 3.975 -0.004 RESID 111 (A): C 179.200 179.200 179.558 -0.358 RESID 111 (A): CA 55.301 55.301 54.849 0.452 RESID 111 (A): CB 17.909 17.909 18.094 -0.185 RESID 111 (A): H 8.966 8.966 8.729 0.237 RESID 112 (S): N 111.548 111.548 114.564 -3.016 RESID 112 (S): HA 4.265 4.265 4.045 0.220 RESID 112 (S): C 176.764 176.764 176.718 0.046 RESID 112 (S): CA 60.887 60.887 61.532 -0.645 RESID 112 (S): CB 61.877 61.877 62.579 -0.702 RESID 112 (S): H 8.382 8.382 8.241 0.141 RESID 113 (L): N 120.782 120.782 120.939 -0.157 RESID 113 (L): HA 4.196 4.196 4.165 0.031 RESID 113 (L): C 179.317 179.317 178.248 1.069 RESID 113 (L): CA 57.368 57.368 57.002 0.366 RESID 113 (L): CB 42.376 42.376 40.860 1.516 RESID 113 (L): H 7.447 7.447 8.560 -1.113 RESID 114 (R): N 119.705 119.705 119.874 -0.169 RESID 114 (R): HA 4.075 4.075 3.756 0.319 RESID 114 (R): C 177.762 177.762 178.530 -0.768 RESID 114 (R): CA 59.708 59.708 59.669 0.039 RESID 114 (R): CB 27.948 27.948 29.881 -1.933 RESID 114 (R): H 7.196 7.196 7.780 -0.584 RESID 115 (D): N 121.346 121.346 119.653 1.693 RESID 115 (D): HA 4.833 4.833 4.801 0.032 RESID 115 (D): C 178.631 178.631 178.327 0.304 RESID 115 (D): CA 58.149 58.149 58.194 -0.046 RESID 115 (D): CB 39.862 39.862 40.657 -0.795 RESID 115 (D): H 7.857 7.857 8.080 -0.223 RESID 116 (V): N 118.999 118.999 120.897 -1.898 RESID 116 (V): HA 3.805 3.805 3.915 -0.110 RESID 116 (V): C 178.229 178.229 178.072 0.157 RESID 116 (V): CA 66.186 66.186 66.277 -0.091 RESID 116 (V): CB 32.101 32.101 31.243 0.858 RESID 116 (V): H 8.106 8.106 7.711 0.395 RESID 117 (A): N 121.897 121.897 121.760 0.137 RESID 117 (A): HA 3.823 3.823 3.928 -0.105 RESID 117 (A): C 181.836 181.836 179.243 2.593 RESID 117 (A): CA 55.590 55.590 55.021 0.569 RESID 117 (A): CB 18.080 18.080 18.130 -0.050 RESID 117 (A): H 8.166 8.166 8.363 -0.197 RESID 118 (Y): N 119.200 119.200 118.944 0.256 RESID 118 (Y): HA 3.993 3.993 3.982 0.011 RESID 118 (Y): C 178.365 178.365 178.550 -0.185 RESID 118 (Y): CA 65.149 65.149 60.539 4.609 RESID 118 (Y): CB 38.308 38.308 37.851 0.457 RESID 118 (Y): H 8.753 8.753 7.566 1.187 RESID 119 (Q): N 120.500 120.500 118.421 2.079 RESID 119 (Q): HA 3.979 3.979 3.840 0.139 RESID 119 (Q): C 179.265 179.265 178.324 0.941 RESID 119 (Q): CA 60.011 60.011 59.458 0.553 RESID 119 (Q): CB 28.352 28.352 28.515 -0.163 RESID 119 (Q): H 8.767 8.767 8.660 0.107 RESID 120 (E): N 119.710 119.710 117.865 1.845 RESID 120 (E): HA 4.239 4.239 4.050 0.189 RESID 120 (E): C 179.361 179.361 178.388 0.973 RESID 120 (E): CA 58.524 58.524 59.047 -0.523 RESID 120 (E): CB 29.108 29.108 29.171 -0.063 RESID 120 (E): H 8.468 8.468 8.060 0.408 RESID 121 (A): N 124.916 124.916 120.387 4.529 RESID 121 (A): HA 4.270 4.270 4.263 0.007 RESID 121 (A): C 178.468 178.468 178.837 -0.369 RESID 121 (A): CA 54.939 54.939 54.232 0.707 RESID 121 (A): CB 16.919 16.919 18.807 -1.888 RESID 121 (A): H 7.858 7.858 7.249 0.609 RESID 122 (V): N 119.263 119.263 119.499 -0.236 RESID 122 (V): HA 3.269 3.269 3.675 -0.406 RESID 122 (V): C 178.487 178.487 177.495 0.992 RESID 122 (V): CA 67.130 67.130 65.232 1.898 RESID 122 (V): CB 31.467 31.467 31.504 -0.037 RESID 122 (V): H 8.480 8.480 8.184 0.296 RESID 123 (R): N 121.580 121.580 119.642 1.938 RESID 123 (R): HA 3.949 3.949 4.324 -0.375 RESID 123 (R): C 179.253 179.253 178.112 1.141 RESID 123 (R): CA 60.050 60.050 58.847 1.203 RESID 123 (R): CB 30.044 30.044 29.083 0.961 RESID 123 (R): H 8.315 8.315 8.667 -0.352 RESID 124 (T): N 117.270 117.270 116.312 0.958 RESID 124 (T): HA 3.842 3.842 4.153 -0.311 RESID 124 (T): C 177.007 177.007 176.245 0.762 RESID 124 (T): CA 67.265 67.265 65.894 1.371 RESID 124 (T): CB 68.514 68.514 68.704 -0.190 RESID 124 (T): H 8.245 8.245 7.607 0.638 RESID 125 (L): N 122.795 122.795 120.227 2.568 RESID 125 (L): HA 3.963 3.963 4.131 -0.168 RESID 125 (L): C 179.697 179.697 178.597 1.100 RESID 125 (L): CA 61.502 61.502 57.754 3.748 RESID 125 (L): CB 41.388 41.388 41.606 -0.218 RESID 125 (L): H 8.559 8.559 7.639 0.919 RESID 126 (S): N 114.738 114.738 114.463 0.275 RESID 126 (S): HA 4.279 4.279 4.226 0.053 RESID 126 (S): C 178.291 178.291 176.276 2.015 RESID 126 (S): CA 61.747 61.747 61.562 0.185 RESID 126 (S): CB 62.745 62.745 62.862 -0.117 RESID 126 (S): H 8.730 8.730 7.722 1.008 RESID 127 (S): N 117.148 117.148 117.097 0.051 RESID 127 (S): HA 4.319 4.319 4.290 0.029 RESID 127 (S): C 174.474 174.474 175.509 -1.035 RESID 127 (S): CA 61.392 61.392 61.000 0.392 RESID 127 (S): CB 63.190 63.190 63.531 -0.341 RESID 127 (S): H 8.018 8.018 8.260 -0.242 RESID 128 (R): N 116.741 116.741 117.339 -0.598 RESID 128 (R): HA 4.769 4.769 4.577 0.192 RESID 128 (R): C 174.919 174.919 175.397 -0.478 RESID 128 (R): CA 54.534 54.534 55.428 -0.894 RESID 128 (R): CB 30.715 30.715 30.679 0.036 RESID 128 (R): H 7.086 7.086 7.451 -0.365 RESID 129 (D): N 120.967 120.967 120.273 0.694 RESID 129 (D): HA 4.338 4.338 4.267 0.071 RESID 129 (D): C 175.052 175.052 175.842 -0.790 RESID 129 (D): CA 55.105 55.105 55.460 -0.355 RESID 129 (D): CB 39.381 39.381 39.499 -0.118 RESID 129 (D): H 8.020 8.020 7.529 0.491 RESID 130 (D): N 117.331 117.331 118.118 -0.787 RESID 130 (D): HA 4.494 4.494 4.360 0.134 RESID 130 (D): C 178.975 178.975 176.558 2.417 RESID 130 (D): CA 55.234 55.234 54.482 0.752 RESID 130 (D): CB 45.115 45.115 41.722 3.393 RESID 130 (D): H 7.825 7.825 8.243 -0.418 RESID 131 (H): N 127.457 127.457 115.141 12.316 RESID 131 (H): HA 4.625 4.625 4.535 0.090 RESID 131 (H): C 176.258 176.258 175.151 1.107 RESID 131 (H): CA 58.290 58.290 57.261 1.028 RESID 131 (H): CB 29.040 29.040 30.056 -1.016 RESID 131 (H): H 9.221 9.221 8.034 1.187 RESID 132 (R): N 120.735 120.735 117.956 2.779 RESID 132 (R): HA 4.618 4.618 4.660 -0.042 RESID 132 (R): C 175.687 175.687 176.530 -0.843 RESID 132 (R): CA 55.707 55.707 55.598 0.109 RESID 132 (R): CB 29.267 29.267 30.182 -0.915 RESID 132 (R): H 9.479 9.479 7.912 1.567 RESID 133 (L): N 120.131 120.131 122.863 -2.732 RESID 133 (L): HA 3.675 3.675 3.952 -0.277 RESID 133 (L): C 177.272 177.272 178.239 -0.967 RESID 133 (L): CA 58.704 58.704 58.694 0.010 RESID 133 (L): CB 42.026 42.026 41.203 0.823 RESID 133 (L): H 7.660 7.660 7.163 0.497 RESID 134 (G): N 105.830 105.830 105.133 0.697 RESID 134 (G): C 176.033 176.033 175.825 0.208 RESID 134 (G): CA 47.300 47.300 47.430 -0.130 RESID 134 (G): H 8.645 8.645 8.725 -0.080 RESID 135 (E): N 123.418 123.418 120.017 3.401 RESID 135 (E): HA 4.162 4.162 4.126 0.036 RESID 135 (E): C 179.586 179.586 178.500 1.086 RESID 135 (E): CA 59.062 59.062 58.504 0.558 RESID 135 (E): CB 29.711 29.711 29.509 0.202 RESID 135 (E): H 7.631 7.631 7.985 -0.354 RESID 136 (L): N 122.139 122.139 120.325 1.814 RESID 136 (L): HA 3.695 3.695 4.122 -0.427 RESID 136 (L): C 177.748 177.748 178.449 -0.701 RESID 136 (L): CA 57.835 57.835 57.407 0.428 RESID 136 (L): CB 39.188 39.188 41.400 -2.212 RESID 136 (L): H 7.799 7.799 8.066 -0.267 RESID 137 (Q): N 118.421 118.421 117.242 1.179 RESID 137 (Q): HA 3.669 3.669 3.781 -0.112 RESID 137 (Q): C 178.731 178.731 177.854 0.877 RESID 137 (Q): CA 60.022 60.022 57.944 2.078 RESID 137 (Q): CB 28.433 28.433 27.641 0.792 RESID 137 (Q): H 9.050 9.050 8.024 1.026 RESID 138 (D): N 119.712 119.712 118.124 1.588 RESID 138 (D): HA 4.324 4.324 4.493 -0.169 RESID 138 (D): C 177.749 177.749 177.416 0.333 RESID 138 (D): CA 57.530 57.530 55.589 1.941 RESID 138 (D): CB 40.716 40.716 41.391 -0.675 RESID 138 (D): H 7.968 7.968 7.659 0.309 RESID 139 (E): N 122.678 122.678 122.464 0.214 RESID 139 (E): HA 3.955 3.955 4.064 -0.109 RESID 139 (E): C 177.616 177.616 177.913 -0.297 RESID 139 (E): CA 59.675 59.675 59.190 0.485 RESID 139 (E): CB 31.055 31.055 30.010 1.045 RESID 139 (E): H 7.933 7.933 7.818 0.115 RESID 140 (A): N 120.408 120.408 121.046 -0.638 RESID 140 (A): HA 2.521 2.521 2.662 -0.141 RESID 140 (A): C 179.032 179.032 179.187 -0.155 RESID 140 (A): CA 54.548 54.548 54.442 0.106 RESID 140 (A): CB 18.714 18.714 17.388 1.326 RESID 140 (A): H 8.873 8.873 8.046 0.827 RESID 141 (R): N 117.305 117.305 117.224 0.081 RESID 141 (R): HA 3.742 3.742 4.009 -0.267 RESID 141 (R): C 179.049 179.049 178.638 0.411 RESID 141 (R): CA 59.292 59.292 58.734 0.558 RESID 141 (R): CB 29.943 29.943 30.020 -0.077 RESID 141 (R): H 8.019 8.019 7.909 0.110 RESID 142 (N): N 116.961 116.961 117.007 -0.046 RESID 142 (N): HA 4.336 4.336 4.449 -0.113 RESID 142 (N): C 177.219 177.219 176.759 0.460 RESID 142 (N): CA 56.168 56.168 55.520 0.648 RESID 142 (N): CB 39.222 39.222 38.194 1.028 RESID 142 (N): H 7.723 7.723 7.947 -0.224 RESID 143 (R): N 116.318 116.318 119.110 -2.792 RESID 143 (R): HA 4.001 4.001 4.212 -0.211 RESID 143 (R): C 177.773 177.773 178.013 -0.240 RESID 143 (R): CA 57.554 57.554 57.018 0.536 RESID 143 (R): CB 31.080 31.080 29.981 1.099 RESID 143 (R): H 8.141 8.141 8.176 -0.035 RESID 144 (C): N 112.833 112.833 116.552 -3.719 RESID 144 (C): HA 4.313 4.313 4.382 -0.069 RESID 144 (C): C 175.801 175.801 176.141 -0.340 RESID 144 (C): CA 59.159 59.159 61.574 -2.415 RESID 144 (C): CB 28.555 28.555 28.041 0.514 RESID 144 (C): H 8.025 8.025 8.047 -0.022 RESID 145 (G): N 107.562 107.562 107.354 0.208 RESID 145 (G): C 174.284 174.284 172.962 1.322 RESID 145 (G): CA 46.023 46.023 45.005 1.018 RESID 145 (G): H 7.594 7.594 8.210 -0.616 RESID 146 (W): N 117.830 117.830 120.191 -2.361 RESID 146 (W): HA 4.716 4.716 5.010 -0.294 RESID 146 (W): C 175.221 175.221 174.161 1.060 RESID 146 (W): CA 55.637 55.637 54.926 0.711 RESID 146 (W): CB 29.723 29.723 30.052 -0.329 RESID 146 (W): H 7.402 7.402 7.745 -0.343 RESID 147 (D): N 119.226 119.226 121.147 -1.921 RESID 147 (D): HA 4.523 4.523 4.689 -0.166 RESID 147 (D): C 175.947 175.947 176.004 -0.057 RESID 147 (D): CA 54.157 54.157 53.260 0.898 RESID 147 (D): CB 40.484 40.484 40.265 0.219 RESID 147 (D): H 8.595 8.595 8.473 0.122 RESID 148 (I): N 121.747 121.747 120.454 1.293 RESID 148 (I): HA 3.683 3.683 3.193 0.490 RESID 148 (I): C 175.837 175.837 176.348 -0.511 RESID 148 (I): CA 61.348 61.348 62.322 -0.974 RESID 148 (I): CB 38.323 38.323 37.175 1.148 RESID 148 (I): H 7.697 7.697 7.039 0.658 RESID 149 (A): N 125.370 125.370 119.044 6.326 RESID 149 (A): HA 4.274 4.274 4.037 0.237 RESID 149 (A): C 177.665 177.665 177.889 -0.224 RESID 149 (A): CA 52.402 52.402 53.387 -0.985 RESID 149 (A): CB 19.439 19.439 19.031 0.408 RESID 149 (A): H 8.122 8.122 7.927 0.195 RESID 150 (G): N 107.255 107.255 104.778 2.477 RESID 150 (G): C 173.228 173.228 173.943 -0.715 RESID 150 (G): CA 44.969 44.969 44.488 0.481 RESID 150 (G): H 7.981 7.981 7.555 0.426 RESID 151 (D): N 121.130 121.130 121.077 0.053 RESID 151 (D): HA 4.789 4.789 4.804 -0.015 RESID 151 (D): CA 52.113 52.113 52.872 -0.759 RESID 151 (D): CB 41.415 41.415 41.537 -0.122 RESID 151 (D): H 8.130 8.130 7.888 0.242 RESID 152 (P): HA 4.353 4.353 4.452 -0.099 RESID 152 (P): C 177.633 177.633 176.877 0.756 RESID 152 (P): CA 63.980 63.980 63.095 0.885 RESID 152 (P): CB 31.921 31.921 32.597 -0.676 RESID 153 (G): N 108.092 108.092 108.067 0.025 RESID 153 (G): C 174.336 174.336 174.905 -0.569 RESID 153 (G): CA 45.403 45.403 45.348 0.055 RESID 153 (G): H 8.498 8.498 8.216 0.282 RESID 154 (S): N 115.423 115.423 120.252 -4.829 RESID 154 (S): HA 4.420 4.420 4.538 -0.118 RESID 154 (S): C 174.223 174.223 173.185 1.038 RESID 154 (S): CA 58.449 58.449 58.545 -0.096 RESID 154 (S): CB 63.971 63.971 62.603 1.368 RESID 154 (S): H 7.939 7.939 7.924 0.015 RESID 155 (I): N 122.386 122.386 122.561 -0.175 RESID 155 (I): HA 4.156 4.156 4.420 -0.264 RESID 155 (I): C 175.269 175.269 175.337 -0.068 RESID 155 (I): CA 61.377 61.377 60.786 0.591 RESID 155 (I): CB 38.498 38.498 40.052 -1.554 RESID 155 (I): H 7.971 7.971 7.780 0.191 N HA C CA CB H RESID 2 (A): 0.273 0.448 0.498 -1.405 0.203 0.235 RESID 3 (C): 2.479 -0.045 1.514 0.313 -0.690 0.534 RESID 4 (T): -3.662 -0.212 0.075 -0.321 -0.969 0.241 RESID 5 (G): 0.435 ----- ----- -0.647 ----- -0.174 RESID 6 (P): ----- -0.259 -0.123 0.860 -1.120 ----- RESID 7 (S): 5.533 0.039 -1.355 0.367 0.371 0.476 RESID 8 (L): -1.573 -0.169 ----- -0.143 -1.281 0.863 RESID 9 (P): ----- -0.376 1.327 0.987 -0.478 ----- RESID 10 (S): -0.928 0.036 -0.003 0.326 -0.255 -0.405 RESID 11 (A): 4.060 -0.202 -0.195 0.721 -0.838 0.475 RESID 12 (F): -2.387 -0.171 1.319 0.484 -0.729 -0.267 RESID 13 (D): -0.838 -0.125 0.816 -0.070 -0.503 -0.257 RESID 14 (I): 4.923 -0.179 2.239 1.826 -0.664 0.735 RESID 15 (L): -0.258 -0.109 -0.378 0.415 0.008 0.607 RESID 16 (G): -1.826 ----- 0.571 0.508 ----- 0.302 RESID 17 (A): 1.228 0.019 1.066 0.056 0.167 0.139 RESID 18 (A): -1.913 -0.195 0.821 1.205 -1.364 -0.347 RESID 19 (G): -2.180 ----- -0.385 -0.695 ----- 0.005 RESID 20 (Q): -2.406 -0.058 -0.097 0.799 0.482 -0.089 RESID 21 (D): -0.563 -0.041 1.206 0.287 0.271 -0.172 RESID 22 (K): 2.669 0.102 0.191 -1.371 -1.161 -0.058 RESID 23 (L): -0.061 -0.042 0.346 1.232 0.253 0.087 RESID 24 (L): 0.857 0.258 0.575 0.204 0.456 1.248 RESID 25 (Y): 0.751 0.256 0.655 -0.198 -0.480 -0.976 RESID 26 (L): 2.501 0.836 -0.963 0.021 0.941 1.035 RESID 27 (K): 1.575 -0.125 -2.078 0.329 0.079 0.466 RESID 28 (H): -2.167 0.050 0.583 -0.325 0.594 -1.027 RESID 29 (K): 1.968 -0.376 -0.141 0.950 0.998 0.550 RESID 30 (L): -5.877 0.042 -1.774 -1.181 0.128 0.295 RESID 31 (K): 0.884 -0.255 -0.700 -1.556 -0.301 -0.777 RESID 32 (T): 0.846 -0.153 ----- 0.210 0.093 -0.221 RESID 33 (P): ----- -0.435 0.449 1.011 -0.260 ----- RESID 34 (R): 3.836 0.046 ----- 0.249 3.195 -0.066 RESID 35 (P): ----- -0.097 0.648 0.182 1.476 ----- RESID 36 (G): -1.946 ----- 0.008 1.281 ----- 0.465 RESID 37 (C): -2.630 0.210 0.013 -2.448 -0.365 -0.152 RESID 38 (Q): 0.457 -0.341 0.302 1.840 -1.272 0.226 RESID 39 (G): 0.614 ----- -0.320 -0.483 ----- 0.430 RESID 40 (Q): -0.956 -0.239 -0.692 -0.187 -0.022 0.118 RESID 41 (D): -1.328 0.113 0.245 -0.920 -0.599 -0.210 RESID 42 (L): 4.647 -0.124 -0.151 -0.596 -0.787 0.121 RESID 43 (L): -0.675 0.396 -0.140 0.182 -0.815 0.552 RESID 44 (H): 0.383 -0.209 -1.004 2.357 -0.584 0.028 RESID 45 (A): -0.868 -0.106 0.027 1.163 -1.163 -0.100 RESID 46 (M): 0.126 -0.083 0.532 1.958 1.909 0.326 RESID 47 (V): 2.130 -0.411 0.232 3.392 -0.185 0.692 RESID 48 (L): -3.099 -0.109 0.437 0.693 0.683 0.295 RESID 49 (L): -0.164 -0.156 2.259 0.675 0.727 0.158 RESID 50 (K): 4.495 0.110 -0.089 -2.392 -0.579 0.255 RESID 51 (L): 5.542 -0.063 -1.112 -0.281 0.926 0.183 RESID 52 (G): 2.857 ----- 1.424 1.095 ----- -0.302 RESID 53 (Q): 3.656 -0.076 0.416 -0.169 -1.778 0.450 RESID 54 (E): -2.765 -0.380 1.352 1.709 0.756 -1.003 RESID 55 (T): 0.073 -0.042 0.124 -0.243 -0.345 0.072 RESID 56 (E): 2.369 -0.293 1.772 1.488 -0.442 1.100 RESID 57 (A): -0.852 0.106 -0.315 0.260 0.675 0.686 RESID 58 (R): 0.209 -0.173 0.512 1.294 0.007 0.169 RESID 59 (I): -0.666 0.056 1.297 0.482 0.420 -0.249 RESID 60 (S): 2.295 0.127 -0.298 0.645 -0.296 -0.254 RESID 61 (L): -2.014 -0.043 1.400 -0.280 -0.798 0.197 RESID 62 (E): 5.416 0.095 1.990 1.059 -0.813 -0.035 RESID 63 (A): 0.139 -0.123 0.992 1.612 -1.199 -0.576 RESID 64 (L): -1.003 -0.060 0.726 0.078 1.099 -0.508 RESID 65 (K): -3.128 0.109 -1.473 0.232 0.318 -1.400 RESID 66 (A): 3.229 0.037 -0.252 0.254 -0.482 0.327 RESID 67 (D): 0.545 0.220 -0.039 -1.322 2.818 0.473 RESID 68 (A): 2.052 -0.435 2.395 1.575 -0.159 0.536 RESID 69 (V): 2.038 -0.265 0.448 1.333 -0.981 0.462 RESID 70 (A): 1.411 -0.416 1.356 0.821 0.160 0.361 RESID 71 (R): 0.112 -0.109 1.254 1.848 0.482 0.237 RESID 72 (L): 3.799 -0.332 1.094 1.952 -0.560 0.040 RESID 73 (V): -0.032 -0.593 0.751 2.014 0.572 0.639 RESID 74 (A): -1.999 -0.318 0.969 -1.129 -0.857 0.751 RESID 75 (R): 2.017 -0.112 0.288 0.917 0.956 0.104 RESID 76 (Q): -3.189 -0.098 1.735 -0.018 -0.507 0.588 RESID 77 (W): -3.145 0.170 -1.784 1.064 -0.077 0.479 RESID 78 (A): 0.096 0.652 -1.100 -3.172 1.914 -0.100 RESID 79 (G): 1.857 ----- -0.545 1.601 ----- -0.364 RESID 80 (V): 0.642 0.129 -1.649 -2.037 -0.295 -0.397 RESID 81 (D): 2.772 0.036 0.209 0.575 2.187 -0.168 RESID 82 (S): 3.240 0.544 -0.227 -1.127 1.569 0.026 RESID 83 (T): 2.765 0.336 -0.617 -2.123 0.324 0.183 RESID 84 (E): 2.473 -0.196 0.836 0.300 -0.101 0.116 RESID 85 (D): 3.677 -0.156 ----- 0.857 0.014 0.046 RESID 86 (P): ----- -0.115 0.941 0.436 1.444 ----- RESID 87 (E): -2.506 -0.161 1.018 0.442 -0.314 0.048 RESID 88 (E): -0.317 0.094 ----- -0.690 -0.305 -0.083 RESID 89 (P): ----- 0.059 ----- 0.035 0.130 ----- RESID 90 (P): ----- 0.030 1.460 -0.461 0.084 ----- RESID 91 (D): -0.821 0.021 0.153 0.566 0.457 0.193 RESID 92 (V): 0.874 0.244 0.292 -0.545 0.091 0.533 RESID 93 (S): 3.979 -0.466 1.364 2.649 -1.947 0.895 RESID 94 (W): 3.217 0.142 0.182 -1.964 1.413 -0.653 RESID 95 (A): 2.786 -0.016 0.887 0.644 0.176 -0.606 RESID 96 (V): -0.943 -0.462 -0.067 1.391 0.180 0.786 RESID 97 (A): 0.046 -0.297 -0.864 1.610 -4.204 -0.630 RESID 98 (R): -2.069 -0.240 1.456 1.410 -0.302 -0.501 RESID 99 (L): -1.214 -0.102 0.222 0.370 0.050 0.003 RESID 100 (Y): 0.434 -0.324 1.325 2.035 0.102 1.074 RESID 101 (H): 1.427 0.112 0.525 2.092 2.057 0.661 RESID 102 (L): 1.627 -0.271 0.722 2.080 -0.387 -0.019 RESID 103 (L): -3.789 -0.547 0.463 0.748 0.767 1.007 RESID 104 (A): 4.095 -0.114 5.299 1.567 -0.946 0.579 RESID 105 (E): 7.314 -0.328 1.094 2.367 -0.249 0.600 RESID 106 (E): -2.335 -0.019 -1.259 -0.679 -1.067 -0.176 RESID 107 (K): -2.636 0.010 0.489 0.383 -1.117 0.163 RESID 108 (L): 0.996 -0.080 -0.897 -0.138 -1.205 0.094 RESID 109 (C): -4.428 0.144 ----- -1.655 -2.109 0.011 RESID 110 (P): ----- -0.051 -0.015 -0.006 -0.261 ----- RESID 111 (A): 0.524 -0.004 -0.358 0.452 -0.185 0.237 RESID 112 (S): -3.016 0.220 0.046 -0.645 -0.702 0.141 RESID 113 (L): -0.157 0.031 1.069 0.366 1.516 -1.113 RESID 114 (R): -0.169 0.319 -0.768 0.039 -1.933 -0.584 RESID 115 (D): 1.693 0.032 0.304 -0.046 -0.795 -0.223 RESID 116 (V): -1.898 -0.110 0.157 -0.091 0.858 0.395 RESID 117 (A): 0.137 -0.105 2.593 0.569 -0.050 -0.197 RESID 118 (Y): 0.256 0.011 -0.185 4.609 0.457 1.187 RESID 119 (Q): 2.079 0.139 0.941 0.553 -0.163 0.107 RESID 120 (E): 1.845 0.189 0.973 -0.523 -0.063 0.408 RESID 121 (A): 4.529 0.007 -0.369 0.707 -1.888 0.609 RESID 122 (V): -0.236 -0.406 0.992 1.898 -0.037 0.296 RESID 123 (R): 1.938 -0.375 1.141 1.203 0.961 -0.352 RESID 124 (T): 0.958 -0.311 0.762 1.371 -0.190 0.638 RESID 125 (L): 2.568 -0.168 1.100 3.748 -0.218 0.919 RESID 126 (S): 0.275 0.053 2.015 0.185 -0.117 1.008 RESID 127 (S): 0.051 0.029 -1.035 0.392 -0.341 -0.242 RESID 128 (R): -0.598 0.192 -0.478 -0.894 0.036 -0.365 RESID 129 (D): 0.694 0.071 -0.790 -0.355 -0.118 0.491 RESID 130 (D): -0.787 0.134 2.417 0.752 3.393 -0.418 RESID 131 (H): 12.316 0.090 1.107 1.028 -1.016 1.187 RESID 132 (R): 2.779 -0.042 -0.843 0.109 -0.915 1.567 RESID 133 (L): -2.732 -0.277 -0.967 0.010 0.823 0.497 RESID 134 (G): 0.697 ----- 0.208 -0.130 ----- -0.080 RESID 135 (E): 3.401 0.036 1.086 0.558 0.202 -0.354 RESID 136 (L): 1.814 -0.427 -0.701 0.428 -2.212 -0.267 RESID 137 (Q): 1.179 -0.112 0.877 2.078 0.792 1.026 RESID 138 (D): 1.588 -0.169 0.333 1.941 -0.675 0.309 RESID 139 (E): 0.214 -0.109 -0.297 0.485 1.045 0.115 RESID 140 (A): -0.638 -0.141 -0.155 0.106 1.326 0.827 RESID 141 (R): 0.081 -0.267 0.411 0.558 -0.077 0.110 RESID 142 (N): -0.046 -0.113 0.460 0.648 1.028 -0.224 RESID 143 (R): -2.792 -0.211 -0.240 0.536 1.099 -0.035 RESID 144 (C): -3.719 -0.069 -0.340 -2.415 0.514 -0.022 RESID 145 (G): 0.208 ----- 1.322 1.018 ----- -0.616 RESID 146 (W): -2.361 -0.294 1.060 0.711 -0.329 -0.343 RESID 147 (D): -1.921 -0.166 -0.057 0.898 0.219 0.122 RESID 148 (I): 1.293 0.490 -0.511 -0.974 1.148 0.658 RESID 149 (A): 6.326 0.237 -0.224 -0.985 0.408 0.195 RESID 150 (G): 2.477 ----- -0.715 0.481 ----- 0.426 RESID 151 (D): 0.053 -0.015 ----- -0.759 -0.122 0.242 RESID 152 (P): ----- -0.099 0.756 0.885 -0.676 ----- RESID 153 (G): 0.025 ----- -0.569 0.055 ----- 0.282 RESID 154 (S): -4.829 -0.118 1.038 -0.096 1.368 0.015 RESID 155 (I): -0.175 -0.264 -0.068 0.591 -1.554 0.191 DATA CS_STAT_INFO N RMS: 2.645 ppm Count: 146 Average Difference: -0.512 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 166 Average Difference: 0.040 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 146 Average Difference: -0.343 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 155 Average Difference: -0.406 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 144 Average Difference: 0.007 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 146 Average Difference: -0.151 +/- 0.506 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 120.671 1.907 RESID 1 (M): HA 4.438 4.438 4.262 0.176 RESID 1 (M): C 175.498 175.498 175.697 -0.199 RESID 1 (M): CA 55.209 55.209 55.300 -0.091 RESID 1 (M): CB 33.127 33.127 30.826 2.301 RESID 1 (M): H 8.334 8.334 8.655 -0.321 RESID 2 (A): N 125.676 125.676 121.316 4.360 RESID 2 (A): HA 4.321 4.321 4.212 0.109 RESID 2 (A): C 177.475 177.475 177.615 -0.140 RESID 2 (A): CA 52.543 52.543 53.233 -0.689 RESID 2 (A): CB 19.224 19.224 19.745 -0.521 RESID 2 (A): H 8.413 8.413 8.235 0.178 RESID 3 (C): N 118.706 118.706 115.634 3.072 RESID 3 (C): HA 4.582 4.582 4.909 -0.327 RESID 3 (C): C 174.779 174.779 175.183 -0.404 RESID 3 (C): CA 58.348 58.348 58.005 0.343 RESID 3 (C): CB 28.183 28.183 29.660 -1.477 RESID 3 (C): H 8.396 8.396 8.041 0.355 RESID 4 (T): N 115.763 115.763 113.313 2.450 RESID 4 (T): HA 4.377 4.377 4.484 -0.107 RESID 4 (T): C 174.653 174.653 174.426 0.227 RESID 4 (T): CA 61.719 61.719 62.029 -0.310 RESID 4 (T): CB 69.767 69.767 68.556 1.211 RESID 4 (T): H 8.211 8.211 8.617 -0.406 RESID 5 (G): N 110.808 110.808 109.824 0.984 RESID 5 (G): CA 44.433 44.433 45.287 -0.854 RESID 5 (G): H 8.222 8.222 7.760 0.462 RESID 6 (P): HA 4.189 4.189 4.504 -0.315 RESID 6 (P): C 175.723 175.723 175.458 0.265 RESID 6 (P): CA 63.210 63.210 62.528 0.682 RESID 6 (P): CB 31.090 31.090 33.072 -1.982 RESID 7 (S): N 115.811 115.811 109.506 6.305 RESID 7 (S): HA 4.607 4.607 4.601 0.006 RESID 7 (S): C 173.309 173.309 174.888 -1.579 RESID 7 (S): CA 57.647 57.647 57.055 0.592 RESID 7 (S): CB 65.566 65.566 65.413 0.153 RESID 7 (S): H 8.078 8.078 7.457 0.621 RESID 8 (L): N 121.865 121.865 122.528 -0.663 RESID 8 (L): HA 4.303 4.303 4.405 -0.102 RESID 8 (L): CA 59.649 59.649 59.736 -0.087 RESID 8 (L): CB 39.579 39.579 40.888 -1.309 RESID 8 (L): H 9.890 9.890 9.113 0.777 RESID 9 (P): HA 4.561 4.561 4.940 -0.379 RESID 9 (P): C 179.805 179.805 178.961 0.844 RESID 9 (P): CA 66.441 66.441 65.609 0.832 RESID 9 (P): CB 31.042 31.042 31.385 -0.343 RESID 10 (S): N 114.120 114.120 116.223 -2.103 RESID 10 (S): HA 4.356 4.356 4.312 0.044 RESID 10 (S): C 176.255 176.255 176.535 -0.280 RESID 10 (S): CA 62.273 62.273 61.802 0.471 RESID 10 (S): CB 62.789 62.789 63.011 -0.222 RESID 10 (S): H 7.984 7.984 8.647 -0.663 RESID 11 (A): N 126.630 126.630 123.532 3.098 RESID 11 (A): HA 3.749 3.749 3.968 -0.219 RESID 11 (A): C 179.178 179.178 178.993 0.185 RESID 11 (A): CA 55.193 55.193 54.320 0.873 RESID 11 (A): CB 17.365 17.365 17.941 -0.576 RESID 11 (A): H 8.407 8.407 8.098 0.309 RESID 12 (F): N 116.698 116.698 118.609 -1.911 RESID 12 (F): HA 3.937 3.937 4.133 -0.196 RESID 12 (F): C 178.386 178.386 177.072 1.314 RESID 12 (F): CA 62.011 62.011 61.109 0.902 RESID 12 (F): CB 38.775 38.775 39.390 -0.615 RESID 12 (F): H 7.743 7.743 7.677 0.066 RESID 13 (D): N 119.884 119.884 120.826 -0.942 RESID 13 (D): HA 4.402 4.402 4.526 -0.124 RESID 13 (D): C 179.625 179.625 178.766 0.859 RESID 13 (D): CA 57.354 57.354 58.019 -0.665 RESID 13 (D): CB 40.257 40.257 41.038 -0.781 RESID 13 (D): H 7.914 7.914 8.217 -0.303 RESID 14 (I): N 123.303 123.303 118.587 4.716 RESID 14 (I): HA 3.640 3.640 3.810 -0.170 RESID 14 (I): C 179.123 179.123 177.006 2.117 RESID 14 (I): CA 65.438 65.438 63.763 1.675 RESID 14 (I): CB 37.466 37.466 37.931 -0.465 RESID 14 (I): H 8.115 8.115 7.606 0.509 RESID 15 (L): N 118.621 118.621 119.302 -0.681 RESID 15 (L): HA 3.846 3.846 4.058 -0.212 RESID 15 (L): C 178.603 178.603 179.121 -0.518 RESID 15 (L): CA 57.504 57.504 57.297 0.207 RESID 15 (L): CB 42.035 42.035 42.198 -0.163 RESID 15 (L): H 7.648 7.648 7.283 0.365 RESID 16 (G): N 103.419 103.419 105.232 -1.813 RESID 16 (G): C 175.087 175.087 174.824 0.263 RESID 16 (G): CA 46.778 46.778 46.096 0.682 RESID 16 (G): H 8.219 8.219 7.881 0.338 RESID 17 (A): N 121.895 121.895 121.942 -0.047 RESID 17 (A): HA 4.381 4.381 4.524 -0.143 RESID 17 (A): C 178.051 178.051 176.875 1.176 RESID 17 (A): CA 52.239 52.239 51.937 0.302 RESID 17 (A): CB 18.869 18.869 18.557 0.312 RESID 17 (A): H 7.607 7.607 7.558 0.049 RESID 18 (A): N 121.318 121.318 123.051 -1.733 RESID 18 (A): HA 4.120 4.120 4.306 -0.186 RESID 18 (A): C 178.427 178.427 177.324 1.103 RESID 18 (A): CA 54.002 54.002 52.615 1.387 RESID 18 (A): CB 19.091 19.091 20.192 -1.101 RESID 18 (A): H 7.474 7.474 7.803 -0.329 RESID 19 (G): N 104.401 104.401 105.961 -1.560 RESID 19 (G): C 173.477 173.477 173.636 -0.159 RESID 19 (G): CA 44.041 44.041 45.582 -1.541 RESID 19 (G): H 7.624 7.624 7.712 -0.088 RESID 20 (Q): N 120.141 120.141 122.749 -2.608 RESID 20 (Q): HA 3.810 3.810 3.840 -0.030 RESID 20 (Q): C 177.255 177.255 177.093 0.162 RESID 20 (Q): CA 60.028 60.028 59.323 0.705 RESID 20 (Q): CB 29.092 29.092 28.607 0.485 RESID 20 (Q): H 8.553 8.553 8.642 -0.089 RESID 21 (D): N 116.957 116.957 116.601 0.356 RESID 21 (D): HA 4.353 4.353 4.431 -0.078 RESID 21 (D): C 179.392 179.392 178.160 1.232 RESID 21 (D): CA 57.833 57.833 57.277 0.556 RESID 21 (D): CB 39.786 39.786 39.653 0.133 RESID 21 (D): H 8.523 8.523 8.512 0.011 RESID 22 (K): N 121.936 121.936 119.871 2.065 RESID 22 (K): HA 4.311 4.311 4.226 0.085 RESID 22 (K): C 178.862 178.862 178.697 0.165 RESID 22 (K): CA 57.487 57.487 58.850 -1.363 RESID 22 (K): CB 30.907 30.907 31.950 -1.043 RESID 22 (K): H 8.155 8.155 8.085 0.070 RESID 23 (L): N 119.132 119.132 120.108 -0.976 RESID 23 (L): HA 4.001 4.001 4.051 -0.050 RESID 23 (L): C 178.787 178.787 178.796 -0.009 RESID 23 (L): CA 58.360 58.360 57.366 0.994 RESID 23 (L): CB 41.243 41.243 41.063 0.180 RESID 23 (L): H 8.174 8.174 7.773 0.401 RESID 24 (L): N 120.186 120.186 119.071 1.115 RESID 24 (L): HA 3.930 3.930 3.683 0.247 RESID 24 (L): C 179.604 179.604 179.603 0.001 RESID 24 (L): CA 58.249 58.249 58.150 0.099 RESID 24 (L): CB 41.648 41.648 41.506 0.142 RESID 24 (L): H 8.628 8.628 7.449 1.179 RESID 25 (Y): N 121.109 121.109 119.510 1.599 RESID 25 (Y): HA 4.420 4.420 4.212 0.208 RESID 25 (Y): C 178.204 178.204 177.694 0.510 RESID 25 (Y): CA 60.727 60.727 60.650 0.077 RESID 25 (Y): CB 37.439 37.439 38.294 -0.855 RESID 25 (Y): H 7.720 7.720 8.780 -1.060 RESID 26 (L): N 121.381 121.381 117.106 4.275 RESID 26 (L): HA 3.722 3.722 3.447 0.275 RESID 26 (L): C 177.963 177.963 178.792 -0.829 RESID 26 (L): CA 57.609 57.609 56.447 1.163 RESID 26 (L): CB 42.090 42.090 41.317 0.773 RESID 26 (L): H 8.533 8.533 7.716 0.817 RESID 27 (K): N 120.589 120.589 118.930 1.659 RESID 27 (K): HA 3.648 3.648 4.040 -0.392 RESID 27 (K): C 176.817 176.817 176.827 -0.010 RESID 27 (K): CA 59.880 59.880 58.051 1.829 RESID 27 (K): CB 32.131 32.131 32.397 -0.265 RESID 27 (K): H 8.695 8.695 7.982 0.713 RESID 28 (H): N 113.296 113.296 114.027 -0.731 RESID 28 (H): HA 4.396 4.396 4.762 -0.366 RESID 28 (H): C 177.753 177.753 176.163 1.590 RESID 28 (H): CA 58.518 58.518 56.710 1.808 RESID 28 (H): CB 30.131 30.131 30.746 -0.615 RESID 28 (H): H 7.097 7.097 7.775 -0.678 RESID 29 (K): N 120.962 120.962 120.798 0.164 RESID 29 (K): HA 3.833 3.833 4.368 -0.535 RESID 29 (K): C 178.988 178.988 176.910 2.078 RESID 29 (K): CA 59.001 59.001 57.291 1.710 RESID 29 (K): CB 33.765 33.765 33.075 0.690 RESID 29 (K): H 8.326 8.326 7.910 0.416 RESID 30 (L): N 113.735 113.735 118.864 -5.129 RESID 30 (L): HA 4.148 4.148 4.424 -0.276 RESID 30 (L): C 175.849 175.849 176.511 -0.662 RESID 30 (L): CA 55.251 55.251 54.408 0.843 RESID 30 (L): CB 41.460 41.460 41.986 -0.526 RESID 30 (L): H 8.390 8.390 7.267 1.123 RESID 31 (K): N 116.451 116.451 116.955 -0.504 RESID 31 (K): HA 3.640 3.640 3.948 -0.308 RESID 31 (K): C 176.422 176.422 176.712 -0.290 RESID 31 (K): CA 56.562 56.562 57.555 -0.993 RESID 31 (K): CB 32.147 32.147 32.429 -0.282 RESID 31 (K): H 6.864 6.864 8.053 -1.189 RESID 32 (T): N 116.245 116.245 116.892 -0.647 RESID 32 (T): HA 4.492 4.492 4.683 -0.191 RESID 32 (T): CA 59.774 59.774 59.140 0.634 RESID 32 (T): CB 69.772 69.772 69.666 0.106 RESID 32 (T): H 7.208 7.208 7.680 -0.472 RESID 33 (P): HA 4.228 4.228 4.653 -0.425 RESID 33 (P): C 176.358 176.358 175.578 0.780 RESID 33 (P): CA 63.381 63.381 62.394 0.987 RESID 33 (P): CB 32.235 32.235 32.586 -0.351 RESID 34 (R): N 123.301 123.301 119.043 4.258 RESID 34 (R): HA 4.740 4.740 4.696 0.044 RESID 34 (R): CA 53.276 53.276 53.093 0.183 RESID 34 (R): CB 32.121 32.121 28.677 3.444 RESID 34 (R): H 8.454 8.454 8.516 -0.062 RESID 35 (P): HA 4.337 4.337 4.394 -0.057 RESID 35 (P): C 177.915 177.915 177.160 0.755 RESID 35 (P): CA 63.486 63.486 63.584 -0.098 RESID 35 (P): CB 31.830 31.830 29.843 1.987 RESID 36 (G): N 110.579 110.579 114.270 -3.691 RESID 36 (G): C 174.396 174.396 174.219 0.177 RESID 36 (G): CA 45.990 45.990 44.590 1.401 RESID 36 (G): H 8.818 8.818 8.516 0.302 RESID 37 (C): N 118.222 118.222 120.112 -1.890 RESID 37 (C): HA 4.696 4.696 4.423 0.273 RESID 37 (C): C 174.123 174.123 174.657 -0.534 RESID 37 (C): CA 58.205 58.205 59.051 -0.846 RESID 37 (C): CB 27.965 27.965 28.522 -0.557 RESID 37 (C): H 7.714 7.714 7.745 -0.031 RESID 38 (Q): N 123.427 123.427 123.227 0.200 RESID 38 (Q): HA 4.305 4.305 4.707 -0.402 RESID 38 (Q): C 176.276 176.276 175.860 0.416 RESID 38 (Q): CA 57.749 57.749 56.093 1.656 RESID 38 (Q): CB 28.685 28.685 30.425 -1.740 RESID 38 (Q): H 8.822 8.822 8.309 0.513 RESID 39 (G): N 109.239 109.239 107.445 1.794 RESID 39 (G): C 174.870 174.870 175.354 -0.484 RESID 39 (G): CA 45.151 45.151 45.556 -0.405 RESID 39 (G): H 8.804 8.804 8.390 0.414 RESID 40 (Q): N 119.686 119.686 121.082 -1.396 RESID 40 (Q): HA 3.808 3.808 4.018 -0.210 RESID 40 (Q): C 176.371 176.371 177.158 -0.787 RESID 40 (Q): CA 59.556 59.556 59.685 -0.130 RESID 40 (Q): CB 28.727 28.727 28.798 -0.071 RESID 40 (Q): H 8.393 8.393 8.485 -0.092 RESID 41 (D): N 118.745 118.745 120.936 -2.191 RESID 41 (D): HA 4.423 4.423 4.273 0.150 RESID 41 (D): C 178.998 178.998 178.559 0.439 RESID 41 (D): CA 56.380 56.380 57.105 -0.725 RESID 41 (D): CB 39.338 39.338 40.269 -0.931 RESID 41 (D): H 8.378 8.378 7.872 0.506 RESID 42 (L): N 124.709 124.709 119.910 4.799 RESID 42 (L): HA 3.943 3.943 3.946 -0.003 RESID 42 (L): C 177.927 177.927 178.971 -1.044 RESID 42 (L): CA 57.422 57.422 57.827 -0.405 RESID 42 (L): CB 41.248 41.248 41.808 -0.560 RESID 42 (L): H 8.112 8.112 7.933 0.179 RESID 43 (L): N 118.567 118.567 119.629 -1.062 RESID 43 (L): HA 4.106 4.106 3.617 0.489 RESID 43 (L): C 178.079 178.079 178.433 -0.354 RESID 43 (L): CA 57.399 57.399 57.003 0.396 RESID 43 (L): CB 40.594 40.594 41.533 -0.939 RESID 43 (L): H 8.000 8.000 7.620 0.380 RESID 44 (H): N 118.301 118.301 117.878 0.423 RESID 44 (H): HA 3.696 3.696 3.998 -0.302 RESID 44 (H): C 175.892 175.892 176.958 -1.066 RESID 44 (H): CA 61.411 61.411 59.076 2.335 RESID 44 (H): CB 29.643 29.643 30.128 -0.485 RESID 44 (H): H 8.680 8.680 8.411 0.269 RESID 45 (A): N 119.693 119.693 119.484 0.209 RESID 45 (A): HA 3.833 3.833 4.200 -0.367 RESID 45 (A): C 179.114 179.114 178.496 0.618 RESID 45 (A): CA 55.773 55.773 54.356 1.417 RESID 45 (A): CB 17.386 17.386 18.853 -1.467 RESID 45 (A): H 7.446 7.446 8.183 -0.737 RESID 46 (M): N 116.005 116.005 116.475 -0.470 RESID 46 (M): HA 3.775 3.775 3.790 -0.015 RESID 46 (M): C 177.728 177.728 176.981 0.747 RESID 46 (M): CA 60.106 60.106 57.368 2.738 RESID 46 (M): CB 33.824 33.824 31.823 2.001 RESID 46 (M): H 7.864 7.864 7.210 0.654 RESID 47 (V): N 121.171 121.171 120.200 0.971 RESID 47 (V): HA 3.244 3.244 3.579 -0.335 RESID 47 (V): C 177.376 177.376 177.062 0.314 RESID 47 (V): CA 67.275 67.275 64.959 2.316 RESID 47 (V): CB 31.207 31.207 31.711 -0.504 RESID 47 (V): H 8.403 8.403 7.724 0.679 RESID 48 (L): N 117.798 117.798 119.892 -2.094 RESID 48 (L): HA 3.748 3.748 3.799 -0.051 RESID 48 (L): C 179.538 179.538 179.232 0.306 RESID 48 (L): CA 58.339 58.339 57.832 0.507 RESID 48 (L): CB 41.153 41.153 40.356 0.797 RESID 48 (L): H 7.823 7.823 7.266 0.557 RESID 49 (L): N 118.085 118.085 118.960 -0.875 RESID 49 (L): HA 3.819 3.819 3.943 -0.124 RESID 49 (L): C 181.440 181.440 178.953 2.487 RESID 49 (L): CA 58.306 58.306 58.506 -0.200 RESID 49 (L): CB 41.133 41.133 41.554 -0.421 RESID 49 (L): H 7.844 7.844 7.733 0.111 RESID 50 (K): N 120.240 120.240 116.400 3.840 RESID 50 (K): HA 4.165 4.165 4.082 0.083 RESID 50 (K): C 178.310 178.310 178.268 0.042 RESID 50 (K): CA 56.179 56.179 58.646 -2.467 RESID 50 (K): CB 31.135 31.135 31.627 -0.492 RESID 50 (K): H 8.125 8.125 7.922 0.203 RESID 51 (L): N 120.032 120.032 115.220 4.812 RESID 51 (L): HA 4.311 4.311 4.346 -0.035 RESID 51 (L): C 177.207 177.207 178.343 -1.136 RESID 51 (L): CA 55.371 55.371 55.683 -0.312 RESID 51 (L): CB 43.630 43.630 42.839 0.791 RESID 51 (L): H 8.025 8.025 7.778 0.247 RESID 52 (G): N 108.071 108.071 104.895 3.176 RESID 52 (G): C 175.160 175.160 173.895 1.265 RESID 52 (G): CA 45.674 45.674 44.575 1.099 RESID 52 (G): H 7.900 7.900 8.148 -0.248 RESID 53 (Q): N 122.790 122.790 118.509 4.281 RESID 53 (Q): HA 4.612 4.612 4.705 -0.093 RESID 53 (Q): C 175.887 175.887 175.876 0.011 RESID 53 (Q): CA 54.062 54.062 54.086 -0.024 RESID 53 (Q): CB 26.062 26.062 27.623 -1.561 RESID 53 (Q): H 8.073 8.073 7.630 0.443 RESID 54 (E): N 120.601 120.601 123.078 -2.477 RESID 54 (E): HA 3.725 3.725 4.009 -0.284 RESID 54 (E): C 178.242 178.242 177.328 0.914 RESID 54 (E): CA 60.753 60.753 59.316 1.437 RESID 54 (E): CB 30.072 30.072 29.087 0.985 RESID 54 (E): H 7.753 7.753 8.728 -0.975 RESID 55 (T): N 116.391 116.391 116.492 -0.101 RESID 55 (T): HA 3.871 3.871 3.936 -0.065 RESID 55 (T): C 176.644 176.644 176.589 0.055 RESID 55 (T): CA 67.028 67.028 66.373 0.655 RESID 55 (T): CB 68.161 68.161 68.380 -0.219 RESID 55 (T): H 8.517 8.517 8.345 0.172 RESID 56 (E): N 121.830 121.830 119.302 2.528 RESID 56 (E): HA 3.943 3.943 4.276 -0.333 RESID 56 (E): C 179.578 179.578 177.976 1.602 RESID 56 (E): CA 60.068 60.068 58.669 1.399 RESID 56 (E): CB 29.322 29.322 29.815 -0.493 RESID 56 (E): H 8.589 8.589 7.522 1.067 RESID 57 (A): N 122.430 122.430 123.159 -0.729 RESID 57 (A): HA 3.902 3.902 3.892 0.010 RESID 57 (A): C 179.389 179.389 179.938 -0.549 RESID 57 (A): CA 55.469 55.469 55.083 0.386 RESID 57 (A): CB 18.854 18.854 18.305 0.549 RESID 57 (A): H 8.625 8.625 7.736 0.889 RESID 58 (R): N 117.333 117.333 117.483 -0.150 RESID 58 (R): HA 3.838 3.838 3.983 -0.145 RESID 58 (R): C 179.304 179.304 178.760 0.544 RESID 58 (R): CA 60.822 60.822 59.584 1.238 RESID 58 (R): CB 30.058 30.058 29.994 0.065 RESID 58 (R): H 8.465 8.465 8.359 0.106 RESID 59 (I): N 121.120 121.120 120.524 0.596 RESID 59 (I): HA 3.761 3.761 3.672 0.089 RESID 59 (I): C 179.389 179.389 177.762 1.627 RESID 59 (I): CA 65.223 65.223 65.095 0.128 RESID 59 (I): CB 38.301 38.301 37.823 0.478 RESID 59 (I): H 7.746 7.746 7.514 0.232 RESID 60 (S): N 117.548 117.548 115.242 2.306 RESID 60 (S): HA 4.252 4.252 4.168 0.084 RESID 60 (S): C 177.179 177.179 177.230 -0.051 RESID 60 (S): CA 62.616 62.616 61.644 0.972 RESID 60 (S): CB 62.765 62.765 63.132 -0.367 RESID 60 (S): H 8.008 8.008 8.094 -0.086 RESID 61 (L): N 120.438 120.438 122.798 -2.360 RESID 61 (L): HA 3.933 3.933 4.037 -0.104 RESID 61 (L): C 180.019 180.019 178.809 1.210 RESID 61 (L): CA 57.927 57.927 57.995 -0.068 RESID 61 (L): CB 41.239 41.239 41.906 -0.667 RESID 61 (L): H 8.687 8.687 8.237 0.450 RESID 62 (E): N 123.559 123.559 118.065 5.494 RESID 62 (E): HA 4.077 4.077 4.084 -0.007 RESID 62 (E): C 179.190 179.190 176.921 2.269 RESID 62 (E): CA 59.308 59.308 57.802 1.506 RESID 62 (E): CB 28.857 28.857 29.728 -0.871 RESID 62 (E): H 8.303 8.303 8.397 -0.094 RESID 63 (A): N 120.247 120.247 120.406 -0.159 RESID 63 (A): HA 4.258 4.258 4.360 -0.102 RESID 63 (A): C 178.930 178.930 177.899 1.031 RESID 63 (A): CA 54.035 54.035 52.529 1.506 RESID 63 (A): CB 17.903 17.903 19.092 -1.189 RESID 63 (A): H 7.264 7.264 7.463 -0.199 RESID 64 (L): N 117.882 117.882 118.908 -1.026 RESID 64 (L): HA 4.501 4.501 4.551 -0.050 RESID 64 (L): C 177.475 177.475 176.689 0.786 RESID 64 (L): CA 53.929 53.929 53.750 0.179 RESID 64 (L): CB 42.710 42.710 41.365 1.345 RESID 64 (L): H 7.214 7.214 7.342 -0.128 RESID 65 (K): N 117.238 117.238 121.269 -4.031 RESID 65 (K): HA 4.016 4.016 3.902 0.114 RESID 65 (K): C 175.742 175.742 177.583 -1.841 RESID 65 (K): CA 59.157 59.157 59.360 -0.203 RESID 65 (K): CB 32.395 32.395 32.057 0.338 RESID 65 (K): H 6.972 6.972 8.531 -1.559 RESID 66 (A): N 123.105 123.105 120.472 2.633 RESID 66 (A): HA 4.198 4.198 4.236 -0.038 RESID 66 (A): C 177.322 177.322 177.067 0.255 RESID 66 (A): CA 53.609 53.609 53.413 0.196 RESID 66 (A): CB 18.409 18.409 18.861 -0.452 RESID 66 (A): H 8.442 8.442 7.964 0.478 RESID 67 (D): N 119.782 119.782 120.204 -0.422 RESID 67 (D): HA 4.700 4.700 4.477 0.223 RESID 67 (D): C 176.206 176.206 176.692 -0.486 RESID 67 (D): CA 53.116 53.116 54.947 -1.831 RESID 67 (D): CB 42.974 42.974 40.404 2.570 RESID 67 (D): H 8.447 8.447 8.035 0.412 RESID 68 (A): N 128.893 128.893 126.584 2.309 RESID 68 (A): HA 3.867 3.867 4.244 -0.377 RESID 68 (A): C 180.524 180.524 177.471 3.053 RESID 68 (A): CA 55.476 55.476 53.922 1.554 RESID 68 (A): CB 19.226 19.226 18.931 0.295 RESID 68 (A): H 9.029 9.029 8.329 0.700 RESID 69 (V): N 119.037 119.037 115.747 3.290 RESID 69 (V): HA 3.583 3.583 3.966 -0.383 RESID 69 (V): C 177.398 177.398 176.703 0.695 RESID 69 (V): CA 66.563 66.563 62.047 4.516 RESID 69 (V): CB 30.320 30.320 30.220 0.100 RESID 69 (V): H 8.557 8.557 7.958 0.599 RESID 70 (A): N 123.436 123.436 123.235 0.201 RESID 70 (A): HA 3.816 3.816 4.252 -0.436 RESID 70 (A): C 180.426 180.426 178.296 2.130 RESID 70 (A): CA 55.556 55.556 54.833 0.723 RESID 70 (A): CB 19.095 19.095 18.713 0.382 RESID 70 (A): H 7.712 7.712 7.450 0.262 RESID 71 (R): N 116.298 116.298 115.857 0.441 RESID 71 (R): HA 3.967 3.967 4.298 -0.331 RESID 71 (R): C 178.852 178.852 177.583 1.269 RESID 71 (R): CA 60.411 60.411 58.092 2.319 RESID 71 (R): CB 30.737 30.737 30.252 0.485 RESID 71 (R): H 8.006 8.006 8.177 -0.171 RESID 72 (L): N 122.591 122.591 120.772 1.819 RESID 72 (L): HA 4.123 4.123 4.355 -0.232 RESID 72 (L): C 178.295 178.295 177.639 0.656 RESID 72 (L): CA 58.526 58.526 57.343 1.183 RESID 72 (L): CB 41.697 41.697 41.873 -0.176 RESID 72 (L): H 7.542 7.542 7.464 0.078 RESID 73 (V): N 119.763 119.763 118.922 0.841 RESID 73 (V): HA 3.763 3.763 4.379 -0.616 RESID 73 (V): C 177.988 177.988 178.388 -0.400 RESID 73 (V): CA 66.594 66.594 65.889 0.705 RESID 73 (V): CB 31.293 31.293 30.657 0.636 RESID 73 (V): H 8.282 8.282 8.400 -0.118 RESID 74 (A): N 121.123 121.123 123.856 -2.733 RESID 74 (A): HA 4.019 4.019 4.445 -0.426 RESID 74 (A): C 179.379 179.379 178.843 0.536 RESID 74 (A): CA 54.682 54.682 55.257 -0.575 RESID 74 (A): CB 18.052 18.052 18.581 -0.528 RESID 74 (A): H 8.389 8.389 8.187 0.202 RESID 75 (R): N 117.746 117.746 118.171 -0.425 RESID 75 (R): HA 4.388 4.388 4.240 0.148 RESID 75 (R): C 178.501 178.501 178.601 -0.100 RESID 75 (R): CA 58.518 58.518 58.475 0.043 RESID 75 (R): CB 30.896 30.896 29.859 1.037 RESID 75 (R): H 8.060 8.060 7.792 0.268 RESID 76 (Q): N 116.893 116.893 119.674 -2.781 RESID 76 (Q): HA 3.936 3.936 4.029 -0.092 RESID 76 (Q): C 177.929 177.929 175.992 1.937 RESID 76 (Q): CA 58.122 58.122 58.334 -0.212 RESID 76 (Q): CB 28.429 28.429 29.031 -0.602 RESID 76 (Q): H 8.446 8.446 8.137 0.309 RESID 77 (W): N 115.089 115.089 118.040 -2.951 RESID 77 (W): HA 4.859 4.859 4.669 0.190 RESID 77 (W): C 175.976 175.976 177.779 -1.803 RESID 77 (W): CA 59.383 59.383 58.771 0.612 RESID 77 (W): CB 30.977 30.977 30.852 0.125 RESID 77 (W): H 8.239 8.239 7.716 0.523 RESID 78 (A): N 119.710 119.710 120.534 -0.824 RESID 78 (A): HA 4.813 4.813 4.136 0.677 RESID 78 (A): C 177.056 177.056 178.746 -1.690 RESID 78 (A): CA 51.042 51.042 53.987 -2.945 RESID 78 (A): CB 20.809 20.809 18.973 1.836 RESID 78 (A): H 7.568 7.568 7.746 -0.178 RESID 79 (G): N 107.532 107.532 107.018 0.514 RESID 79 (G): C 174.552 174.552 175.185 -0.633 RESID 79 (G): CA 46.759 46.759 45.031 1.728 RESID 79 (G): H 7.916 7.916 8.279 -0.363 RESID 80 (V): N 120.012 120.012 116.097 3.915 RESID 80 (V): HA 3.936 3.936 3.999 -0.063 RESID 80 (V): C 175.293 175.293 175.617 -0.324 RESID 80 (V): CA 62.394 62.394 62.759 -0.365 RESID 80 (V): CB 32.028 32.028 32.114 -0.086 RESID 80 (V): H 7.596 7.596 7.260 0.336 RESID 81 (D): N 126.465 126.465 118.941 7.524 RESID 81 (D): HA 4.601 4.601 4.714 -0.113 RESID 81 (D): C 175.900 175.900 176.020 -0.120 RESID 81 (D): CA 54.275 54.275 54.004 0.272 RESID 81 (D): CB 41.197 41.197 40.286 0.911 RESID 81 (D): H 8.430 8.430 8.423 0.007 RESID 82 (S): N 115.688 115.688 113.484 2.204 RESID 82 (S): HA 4.527 4.527 4.231 0.296 RESID 82 (S): C 174.749 174.749 174.680 0.069 RESID 82 (S): CA 57.813 57.813 59.243 -1.430 RESID 82 (S): CB 64.274 64.274 62.048 2.226 RESID 82 (S): H 8.120 8.120 8.127 -0.007 RESID 83 (T): N 115.318 115.318 108.142 7.176 RESID 83 (T): HA 4.313 4.313 4.004 0.309 RESID 83 (T): C 174.525 174.525 174.948 -0.423 RESID 83 (T): CA 62.125 62.125 64.181 -2.056 RESID 83 (T): CB 69.400 69.400 69.041 0.359 RESID 83 (T): H 8.296 8.296 8.234 0.062 RESID 84 (E): N 122.674 122.674 119.918 2.756 RESID 84 (E): HA 4.223 4.223 4.516 -0.293 RESID 84 (E): C 175.704 175.704 174.682 1.022 RESID 84 (E): CA 56.278 56.278 53.839 2.439 RESID 84 (E): CB 30.509 30.509 31.893 -1.385 RESID 84 (E): H 8.292 8.292 7.637 0.655 RESID 85 (D): N 123.022 123.022 119.833 3.189 RESID 85 (D): HA 4.831 4.831 4.747 0.084 RESID 85 (D): CA 52.701 52.701 52.596 0.105 RESID 85 (D): CB 40.972 40.972 41.730 -0.758 RESID 85 (D): H 8.369 8.369 8.495 -0.126 RESID 86 (P): HA 4.387 4.387 4.367 0.020 RESID 86 (P): C 176.488 176.488 176.563 -0.075 RESID 86 (P): CA 63.408 63.408 63.196 0.212 RESID 86 (P): CB 32.010 32.010 32.047 -0.037 RESID 87 (E): N 119.923 119.923 121.267 -1.344 RESID 87 (E): HA 4.316 4.316 3.992 0.324 RESID 87 (E): C 175.945 175.945 176.188 -0.243 RESID 87 (E): CA 55.748 55.748 57.111 -1.363 RESID 87 (E): CB 31.103 31.103 29.834 1.269 RESID 87 (E): H 8.147 8.147 8.291 -0.144 RESID 88 (E): N 123.715 123.715 122.201 1.514 RESID 88 (E): HA 4.524 4.524 4.392 0.132 RESID 88 (E): CA 54.394 54.394 55.175 -0.781 RESID 88 (E): CB 29.796 29.796 29.861 -0.065 RESID 88 (E): H 8.535 8.535 8.589 -0.054 RESID 89 (P): HA 4.673 4.673 4.640 0.033 RESID 89 (P): CA 61.531 61.531 61.424 0.107 RESID 89 (P): CB 31.575 31.575 31.291 0.284 RESID 90 (P): HA 4.475 4.475 4.491 -0.016 RESID 90 (P): C 178.075 178.075 176.762 1.313 RESID 90 (P): CA 64.211 64.211 64.537 -0.326 RESID 90 (P): CB 31.963 31.963 31.993 -0.030 RESID 91 (D): N 117.462 117.462 117.208 0.254 RESID 91 (D): HA 5.047 5.047 4.993 0.054 RESID 91 (D): C 177.630 177.630 177.188 0.442 RESID 91 (D): CA 54.012 54.012 52.933 1.079 RESID 91 (D): CB 40.281 40.281 40.221 0.060 RESID 91 (D): H 8.698 8.698 8.369 0.329 RESID 92 (V): N 121.506 121.506 121.360 0.146 RESID 92 (V): HA 4.002 4.002 3.714 0.288 RESID 92 (V): C 175.925 175.925 176.712 -0.787 RESID 92 (V): CA 65.261 65.261 67.448 -2.188 RESID 92 (V): CB 32.046 32.046 32.123 -0.076 RESID 92 (V): H 7.871 7.871 7.408 0.463 RESID 93 (S): N 116.700 116.700 115.312 1.388 RESID 93 (S): HA 3.991 3.991 4.294 -0.303 RESID 93 (S): C 177.348 177.348 176.506 0.842 RESID 93 (S): CA 62.476 62.476 61.399 1.077 RESID 93 (S): CB 61.943 61.943 62.428 -0.485 RESID 93 (S): H 9.011 9.011 8.414 0.597 RESID 94 (W): N 127.970 127.970 123.650 4.320 RESID 94 (W): HA 4.407 4.407 4.218 0.189 RESID 94 (W): C 177.839 177.839 177.887 -0.048 RESID 94 (W): CA 58.506 58.506 60.578 -2.072 RESID 94 (W): CB 29.988 29.988 28.191 1.797 RESID 94 (W): H 7.721 7.721 8.414 -0.693 RESID 95 (A): N 122.881 122.881 121.154 1.727 RESID 95 (A): HA 3.990 3.990 3.973 0.017 RESID 95 (A): C 180.183 180.183 180.006 0.177 RESID 95 (A): CA 55.911 55.911 55.221 0.689 RESID 95 (A): CB 18.651 18.651 18.249 0.402 RESID 95 (A): H 8.205 8.205 8.481 -0.276 RESID 96 (V): N 117.023 117.023 118.622 -1.599 RESID 96 (V): HA 3.416 3.416 3.654 -0.238 RESID 96 (V): C 177.239 177.239 178.313 -1.074 RESID 96 (V): CA 67.338 67.338 66.414 0.924 RESID 96 (V): CB 31.671 31.671 30.740 0.931 RESID 96 (V): H 8.844 8.844 7.480 1.364 RESID 97 (A): N 122.999 122.999 122.199 0.800 RESID 97 (A): HA 3.727 3.727 3.783 -0.056 RESID 97 (A): C 178.285 178.285 179.691 -1.406 RESID 97 (A): CA 55.999 55.999 55.242 0.757 RESID 97 (A): CB 14.195 14.195 17.974 -3.779 RESID 97 (A): H 7.568 7.568 8.500 -0.932 RESID 98 (R): N 116.176 116.176 118.094 -1.918 RESID 98 (R): HA 4.066 4.066 4.255 -0.189 RESID 98 (R): C 180.142 180.142 179.519 0.623 RESID 98 (R): CA 60.281 60.281 58.961 1.320 RESID 98 (R): CB 30.211 30.211 30.203 0.008 RESID 98 (R): H 7.847 7.847 8.211 -0.364 RESID 99 (L): N 119.745 119.745 123.096 -3.351 RESID 99 (L): HA 4.033 4.033 4.265 -0.232 RESID 99 (L): C 178.949 178.949 178.474 0.475 RESID 99 (L): CA 58.336 58.336 57.920 0.416 RESID 99 (L): CB 41.822 41.822 41.553 0.268 RESID 99 (L): H 8.458 8.458 8.376 0.082 RESID 100 (Y): N 117.730 117.730 118.037 -0.307 RESID 100 (Y): HA 3.868 3.868 4.158 -0.290 RESID 100 (Y): C 178.607 178.607 177.379 1.228 RESID 100 (Y): CA 63.505 63.505 61.894 1.611 RESID 100 (Y): CB 38.070 38.070 37.927 0.143 RESID 100 (Y): H 8.941 8.941 8.892 0.049 RESID 101 (H): N 119.797 119.797 118.251 1.546 RESID 101 (H): HA 4.523 4.523 4.327 0.196 RESID 101 (H): C 176.559 176.559 175.910 0.649 RESID 101 (H): CA 61.166 61.166 58.661 2.505 RESID 101 (H): CB 31.451 31.451 29.523 1.928 RESID 101 (H): H 8.610 8.610 7.955 0.655 RESID 102 (L): N 118.531 118.531 117.044 1.487 RESID 102 (L): HA 3.805 3.805 4.083 -0.278 RESID 102 (L): C 179.429 179.429 178.315 1.114 RESID 102 (L): CA 57.882 57.882 55.243 2.639 RESID 102 (L): CB 42.020 42.020 42.244 -0.224 RESID 102 (L): H 7.335 7.335 7.440 -0.105 RESID 103 (L): N 117.525 117.525 120.590 -3.065 RESID 103 (L): HA 3.739 3.739 3.917 -0.178 RESID 103 (L): C 178.774 178.774 178.076 0.698 RESID 103 (L): CA 58.110 58.110 57.348 0.762 RESID 103 (L): CB 42.030 42.030 40.867 1.163 RESID 103 (L): H 8.465 8.465 7.463 1.002 RESID 104 (A): N 122.967 122.967 120.194 2.773 RESID 104 (A): HA 4.440 4.440 4.789 -0.349 RESID 104 (A): C 182.971 182.971 178.187 4.784 RESID 104 (A): CA 54.971 54.971 53.417 1.554 RESID 104 (A): CB 17.514 17.514 18.764 -1.250 RESID 104 (A): H 8.590 8.590 7.656 0.934 RESID 105 (E): N 122.966 122.966 117.118 5.848 RESID 105 (E): HA 4.002 4.002 4.354 -0.352 RESID 105 (E): C 178.604 178.604 178.044 0.560 RESID 105 (E): CA 59.395 59.395 57.254 2.141 RESID 105 (E): CB 29.794 29.794 29.811 -0.017 RESID 105 (E): H 8.438 8.438 8.164 0.274 RESID 106 (E): N 115.233 115.233 117.293 -2.060 RESID 106 (E): HA 4.405 4.405 4.412 -0.007 RESID 106 (E): C 174.792 174.792 176.162 -1.370 RESID 106 (E): CA 55.097 55.097 55.741 -0.644 RESID 106 (E): CB 28.976 28.976 30.083 -1.107 RESID 106 (E): H 7.407 7.407 7.592 -0.185 RESID 107 (K): N 113.470 113.470 112.798 0.672 RESID 107 (K): HA 4.061 4.061 4.014 0.047 RESID 107 (K): C 176.354 176.354 176.555 -0.201 RESID 107 (K): CA 57.158 57.158 56.651 0.507 RESID 107 (K): CB 28.274 28.274 29.467 -1.193 RESID 107 (K): H 8.007 8.007 7.742 0.265 RESID 108 (L): N 116.464 116.464 116.696 -0.232 RESID 108 (L): HA 4.365 4.365 4.314 0.051 RESID 108 (L): C 175.618 175.618 176.742 -1.124 RESID 108 (L): CA 55.105 55.105 56.165 -1.060 RESID 108 (L): CB 42.410 42.410 43.091 -0.681 RESID 108 (L): H 8.486 8.486 7.779 0.707 RESID 109 (C): N 112.678 112.678 116.562 -3.884 RESID 109 (C): HA 4.996 4.996 4.987 0.009 RESID 109 (C): CA 54.523 54.523 55.601 -1.078 RESID 109 (C): CB 28.860 28.860 29.773 -0.912 RESID 109 (C): H 7.456 7.456 7.813 -0.357 RESID 110 (P): HA 4.560 4.560 4.543 0.017 RESID 110 (P): C 177.619 177.619 177.710 -0.091 RESID 110 (P): CA 62.725 62.725 62.561 0.164 RESID 110 (P): CB 32.413 32.413 32.384 0.029 RESID 111 (A): N 126.794 126.794 124.319 2.475 RESID 111 (A): HA 3.971 3.971 4.073 -0.102 RESID 111 (A): C 179.200 179.200 179.065 0.135 RESID 111 (A): CA 55.301 55.301 54.203 1.098 RESID 111 (A): CB 17.909 17.909 18.156 -0.247 RESID 111 (A): H 8.966 8.966 8.645 0.321 RESID 112 (S): N 111.548 111.548 113.860 -2.312 RESID 112 (S): HA 4.265 4.265 4.058 0.207 RESID 112 (S): C 176.764 176.764 176.258 0.506 RESID 112 (S): CA 60.887 60.887 61.741 -0.854 RESID 112 (S): CB 61.877 61.877 62.874 -0.997 RESID 112 (S): H 8.382 8.382 8.280 0.102 RESID 113 (L): N 120.782 120.782 120.887 -0.105 RESID 113 (L): HA 4.196 4.196 4.161 0.035 RESID 113 (L): C 179.317 179.317 177.544 1.773 RESID 113 (L): CA 57.368 57.368 56.999 0.369 RESID 113 (L): CB 42.376 42.376 41.899 0.477 RESID 113 (L): H 7.447 7.447 7.753 -0.306 RESID 114 (R): N 119.705 119.705 120.077 -0.372 RESID 114 (R): HA 4.075 4.075 3.723 0.352 RESID 114 (R): C 177.762 177.762 178.050 -0.288 RESID 114 (R): CA 59.708 59.708 59.616 0.092 RESID 114 (R): CB 27.948 27.948 29.614 -1.666 RESID 114 (R): H 7.196 7.196 7.741 -0.545 RESID 115 (D): N 121.346 121.346 118.766 2.580 RESID 115 (D): HA 4.833 4.833 4.884 -0.051 RESID 115 (D): C 178.631 178.631 178.490 0.141 RESID 115 (D): CA 58.149 58.149 57.239 0.910 RESID 115 (D): CB 39.862 39.862 40.297 -0.435 RESID 115 (D): H 7.857 7.857 7.526 0.331 RESID 116 (V): N 118.999 118.999 121.193 -2.194 RESID 116 (V): HA 3.805 3.805 3.903 -0.098 RESID 116 (V): C 178.229 178.229 178.016 0.213 RESID 116 (V): CA 66.186 66.186 66.428 -0.242 RESID 116 (V): CB 32.101 32.101 31.609 0.492 RESID 116 (V): H 8.106 8.106 7.315 0.791 RESID 117 (A): N 121.897 121.897 121.609 0.288 RESID 117 (A): HA 3.823 3.823 3.911 -0.088 RESID 117 (A): C 181.836 181.836 179.314 2.522 RESID 117 (A): CA 55.590 55.590 54.990 0.600 RESID 117 (A): CB 18.080 18.080 18.038 0.042 RESID 117 (A): H 8.166 8.166 8.424 -0.258 RESID 118 (Y): N 119.200 119.200 119.032 0.168 RESID 118 (Y): HA 3.993 3.993 3.972 0.021 RESID 118 (Y): C 178.365 178.365 178.573 -0.208 RESID 118 (Y): CA 65.149 65.149 60.639 4.510 RESID 118 (Y): CB 38.308 38.308 37.804 0.504 RESID 118 (Y): H 8.753 8.753 7.693 1.060 RESID 119 (Q): N 120.500 120.500 118.304 2.196 RESID 119 (Q): HA 3.979 3.979 3.878 0.101 RESID 119 (Q): C 179.265 179.265 178.952 0.313 RESID 119 (Q): CA 60.011 60.011 59.096 0.915 RESID 119 (Q): CB 28.352 28.352 28.500 -0.148 RESID 119 (Q): H 8.767 8.767 8.714 0.053 RESID 120 (E): N 119.710 119.710 118.855 0.855 RESID 120 (E): HA 4.239 4.239 3.979 0.260 RESID 120 (E): C 179.361 179.361 178.475 0.886 RESID 120 (E): CA 58.524 58.524 58.976 -0.452 RESID 120 (E): CB 29.108 29.108 28.965 0.143 RESID 120 (E): H 8.468 8.468 8.021 0.447 RESID 121 (A): N 124.916 124.916 120.315 4.601 RESID 121 (A): HA 4.270 4.270 4.207 0.063 RESID 121 (A): C 178.468 178.468 178.823 -0.355 RESID 121 (A): CA 54.939 54.939 54.734 0.205 RESID 121 (A): CB 16.919 16.919 18.690 -1.771 RESID 121 (A): H 7.858 7.858 7.981 -0.123 RESID 122 (V): N 119.263 119.263 117.870 1.393 RESID 122 (V): HA 3.269 3.269 3.686 -0.417 RESID 122 (V): C 178.487 178.487 177.445 1.042 RESID 122 (V): CA 67.130 67.130 64.570 2.560 RESID 122 (V): CB 31.467 31.467 30.880 0.587 RESID 122 (V): H 8.480 8.480 7.996 0.484 RESID 123 (R): N 121.580 121.580 120.654 0.926 RESID 123 (R): HA 3.949 3.949 4.352 -0.403 RESID 123 (R): C 179.253 179.253 178.325 0.928 RESID 123 (R): CA 60.050 60.050 57.967 2.083 RESID 123 (R): CB 30.044 30.044 29.126 0.918 RESID 123 (R): H 8.315 8.315 7.616 0.699 RESID 124 (T): N 117.270 117.270 116.770 0.500 RESID 124 (T): HA 3.842 3.842 4.028 -0.186 RESID 124 (T): C 177.007 177.007 176.828 0.179 RESID 124 (T): CA 67.265 67.265 66.031 1.234 RESID 124 (T): CB 68.514 68.514 68.521 -0.007 RESID 124 (T): H 8.245 8.245 7.643 0.602 RESID 125 (L): N 122.795 122.795 119.841 2.954 RESID 125 (L): HA 3.963 3.963 4.183 -0.220 RESID 125 (L): C 179.697 179.697 179.101 0.596 RESID 125 (L): CA 61.502 61.502 58.902 2.600 RESID 125 (L): CB 41.388 41.388 40.649 0.739 RESID 125 (L): H 8.559 8.559 7.507 1.052 RESID 126 (S): N 114.738 114.738 114.610 0.128 RESID 126 (S): HA 4.279 4.279 4.076 0.203 RESID 126 (S): C 178.291 178.291 177.337 0.954 RESID 126 (S): CA 61.747 61.747 61.508 0.239 RESID 126 (S): CB 62.745 62.745 62.700 0.045 RESID 126 (S): H 8.730 8.730 7.709 1.021 RESID 127 (S): N 117.148 117.148 118.933 -1.785 RESID 127 (S): HA 4.319 4.319 4.212 0.107 RESID 127 (S): C 174.474 174.474 176.354 -1.880 RESID 127 (S): CA 61.392 61.392 61.200 0.192 RESID 127 (S): CB 63.190 63.190 63.371 -0.181 RESID 127 (S): H 8.018 8.018 8.458 -0.440 RESID 128 (R): N 116.741 116.741 117.537 -0.796 RESID 128 (R): HA 4.769 4.769 4.405 0.364 RESID 128 (R): C 174.919 174.919 176.015 -1.096 RESID 128 (R): CA 54.534 54.534 55.691 -1.157 RESID 128 (R): CB 30.715 30.715 30.382 0.333 RESID 128 (R): H 7.086 7.086 7.807 -0.721 RESID 129 (D): N 120.967 120.967 120.295 0.672 RESID 129 (D): HA 4.338 4.338 4.350 -0.012 RESID 129 (D): C 175.052 175.052 175.853 -0.801 RESID 129 (D): CA 55.105 55.105 55.302 -0.197 RESID 129 (D): CB 39.381 39.381 39.748 -0.367 RESID 129 (D): H 8.020 8.020 8.053 -0.033 RESID 130 (D): N 117.331 117.331 117.881 -0.550 RESID 130 (D): HA 4.494 4.494 4.508 -0.014 RESID 130 (D): C 178.975 178.975 177.259 1.716 RESID 130 (D): CA 55.234 55.234 54.509 0.725 RESID 130 (D): CB 45.115 45.115 42.006 3.109 RESID 130 (D): H 7.825 7.825 8.148 -0.323 RESID 131 (H): N 127.457 127.457 116.745 10.712 RESID 131 (H): HA 4.625 4.625 4.536 0.089 RESID 131 (H): C 176.258 176.258 175.006 1.252 RESID 131 (H): CA 58.290 58.290 57.659 0.631 RESID 131 (H): CB 29.040 29.040 30.015 -0.975 RESID 131 (H): H 9.221 9.221 8.768 0.453 RESID 132 (R): N 120.735 120.735 119.062 1.673 RESID 132 (R): HA 4.618 4.618 4.341 0.277 RESID 132 (R): C 175.687 175.687 176.918 -1.231 RESID 132 (R): CA 55.707 55.707 55.668 0.039 RESID 132 (R): CB 29.267 29.267 29.827 -0.560 RESID 132 (R): H 9.479 9.479 8.269 1.210 RESID 133 (L): N 120.131 120.131 122.611 -2.480 RESID 133 (L): HA 3.675 3.675 3.996 -0.321 RESID 133 (L): C 177.272 177.272 178.044 -0.772 RESID 133 (L): CA 58.704 58.704 58.508 0.196 RESID 133 (L): CB 42.026 42.026 41.195 0.831 RESID 133 (L): H 7.660 7.660 7.314 0.346 RESID 134 (G): N 105.830 105.830 104.916 0.914 RESID 134 (G): C 176.033 176.033 175.849 0.184 RESID 134 (G): CA 47.300 47.300 47.316 -0.016 RESID 134 (G): H 8.645 8.645 8.703 -0.058 RESID 135 (E): N 123.418 123.418 120.084 3.334 RESID 135 (E): HA 4.162 4.162 4.148 0.014 RESID 135 (E): C 179.586 179.586 178.468 1.118 RESID 135 (E): CA 59.062 59.062 58.391 0.671 RESID 135 (E): CB 29.711 29.711 29.443 0.268 RESID 135 (E): H 7.631 7.631 8.033 -0.402 RESID 136 (L): N 122.139 122.139 121.256 0.883 RESID 136 (L): HA 3.695 3.695 4.096 -0.401 RESID 136 (L): C 177.748 177.748 178.034 -0.286 RESID 136 (L): CA 57.835 57.835 57.279 0.556 RESID 136 (L): CB 39.188 39.188 41.478 -2.290 RESID 136 (L): H 7.799 7.799 7.902 -0.103 RESID 137 (Q): N 118.421 118.421 116.751 1.670 RESID 137 (Q): HA 3.669 3.669 3.771 -0.102 RESID 137 (Q): C 178.731 178.731 177.422 1.309 RESID 137 (Q): CA 60.022 60.022 57.968 2.054 RESID 137 (Q): CB 28.433 28.433 27.658 0.775 RESID 137 (Q): H 9.050 9.050 7.918 1.132 RESID 138 (D): N 119.712 119.712 116.110 3.602 RESID 138 (D): HA 4.324 4.324 4.546 -0.222 RESID 138 (D): C 177.749 177.749 176.744 1.005 RESID 138 (D): CA 57.530 57.530 54.792 2.738 RESID 138 (D): CB 40.716 40.716 41.061 -0.345 RESID 138 (D): H 7.968 7.968 7.409 0.559 RESID 139 (E): N 122.678 122.678 121.258 1.420 RESID 139 (E): HA 3.955 3.955 4.309 -0.354 RESID 139 (E): C 177.616 177.616 177.720 -0.104 RESID 139 (E): CA 59.675 59.675 58.273 1.402 RESID 139 (E): CB 31.055 31.055 30.727 0.328 RESID 139 (E): H 7.933 7.933 7.995 -0.062 RESID 140 (A): N 120.408 120.408 121.133 -0.725 RESID 140 (A): HA 2.521 2.521 2.453 0.068 RESID 140 (A): C 179.032 179.032 178.367 0.665 RESID 140 (A): CA 54.548 54.548 54.059 0.489 RESID 140 (A): CB 18.714 18.714 17.658 1.056 RESID 140 (A): H 8.873 8.873 8.305 0.568 RESID 141 (R): N 117.305 117.305 115.834 1.471 RESID 141 (R): HA 3.742 3.742 3.952 -0.210 RESID 141 (R): C 179.049 179.049 177.862 1.187 RESID 141 (R): CA 59.292 59.292 58.472 0.820 RESID 141 (R): CB 29.943 29.943 30.225 -0.282 RESID 141 (R): H 8.019 8.019 8.033 -0.014 RESID 142 (N): N 116.961 116.961 116.956 0.005 RESID 142 (N): HA 4.336 4.336 4.440 -0.104 RESID 142 (N): C 177.219 177.219 176.580 0.639 RESID 142 (N): CA 56.168 56.168 55.437 0.731 RESID 142 (N): CB 39.222 39.222 38.185 1.037 RESID 142 (N): H 7.723 7.723 7.741 -0.018 RESID 143 (R): N 116.318 116.318 118.431 -2.113 RESID 143 (R): HA 4.001 4.001 4.331 -0.330 RESID 143 (R): C 177.773 177.773 178.109 -0.336 RESID 143 (R): CA 57.554 57.554 57.389 0.165 RESID 143 (R): CB 31.080 31.080 30.433 0.647 RESID 143 (R): H 8.141 8.141 7.670 0.471 RESID 144 (C): N 112.833 112.833 116.890 -4.057 RESID 144 (C): HA 4.313 4.313 4.375 -0.062 RESID 144 (C): C 175.801 175.801 175.937 -0.136 RESID 144 (C): CA 59.159 59.159 62.217 -3.058 RESID 144 (C): CB 28.555 28.555 28.286 0.269 RESID 144 (C): H 8.025 8.025 8.043 -0.018 RESID 145 (G): N 107.562 107.562 107.704 -0.142 RESID 145 (G): C 174.284 174.284 173.021 1.263 RESID 145 (G): CA 46.023 46.023 44.962 1.062 RESID 145 (G): H 7.594 7.594 7.876 -0.282 RESID 146 (W): N 117.830 117.830 120.606 -2.776 RESID 146 (W): HA 4.716 4.716 4.979 -0.263 RESID 146 (W): C 175.221 175.221 174.522 0.699 RESID 146 (W): CA 55.637 55.637 54.877 0.760 RESID 146 (W): CB 29.723 29.723 30.258 -0.535 RESID 146 (W): H 7.402 7.402 7.668 -0.266 RESID 147 (D): N 119.226 119.226 120.341 -1.115 RESID 147 (D): HA 4.523 4.523 4.510 0.013 RESID 147 (D): C 175.947 175.947 174.977 0.970 RESID 147 (D): CA 54.157 54.157 52.863 1.294 RESID 147 (D): CB 40.484 40.484 39.843 0.641 RESID 147 (D): H 8.595 8.595 8.466 0.129 RESID 148 (I): N 121.747 121.747 120.079 1.668 RESID 148 (I): HA 3.683 3.683 3.347 0.336 RESID 148 (I): C 175.837 175.837 176.179 -0.342 RESID 148 (I): CA 61.348 61.348 61.811 -0.463 RESID 148 (I): CB 38.323 38.323 36.859 1.464 RESID 148 (I): H 7.697 7.697 6.970 0.727 RESID 149 (A): N 125.370 125.370 118.889 6.481 RESID 149 (A): HA 4.274 4.274 4.070 0.204 RESID 149 (A): C 177.665 177.665 177.888 -0.223 RESID 149 (A): CA 52.402 52.402 53.394 -0.992 RESID 149 (A): CB 19.439 19.439 18.959 0.480 RESID 149 (A): H 8.122 8.122 7.969 0.153 RESID 150 (G): N 107.255 107.255 104.537 2.718 RESID 150 (G): C 173.228 173.228 173.574 -0.346 RESID 150 (G): CA 44.969 44.969 44.405 0.564 RESID 150 (G): H 7.981 7.981 7.453 0.528 RESID 151 (D): N 121.130 121.130 121.891 -0.761 RESID 151 (D): HA 4.789 4.789 4.647 0.142 RESID 151 (D): CA 52.113 52.113 52.816 -0.703 RESID 151 (D): CB 41.415 41.415 41.006 0.409 RESID 151 (D): H 8.130 8.130 7.884 0.246 RESID 152 (P): HA 4.353 4.353 4.364 -0.011 RESID 152 (P): C 177.633 177.633 176.345 1.288 RESID 152 (P): CA 63.980 63.980 63.051 0.929 RESID 152 (P): CB 31.921 31.921 32.714 -0.793 RESID 153 (G): N 108.092 108.092 106.416 1.676 RESID 153 (G): C 174.336 174.336 174.342 -0.006 RESID 153 (G): CA 45.403 45.403 44.645 0.758 RESID 153 (G): H 8.498 8.498 7.719 0.779 RESID 154 (S): N 115.423 115.423 113.891 1.532 RESID 154 (S): HA 4.420 4.420 4.156 0.264 RESID 154 (S): C 174.223 174.223 173.930 0.293 RESID 154 (S): CA 58.449 58.449 58.188 0.261 RESID 154 (S): CB 63.971 63.971 62.813 1.158 RESID 154 (S): H 7.939 7.939 8.193 -0.254 RESID 155 (I): N 122.386 122.386 120.227 2.159 RESID 155 (I): HA 4.156 4.156 3.937 0.219 RESID 155 (I): C 175.269 175.269 177.318 -2.049 RESID 155 (I): CA 61.377 61.377 61.850 -0.473 RESID 155 (I): CB 38.498 38.498 38.070 0.428 RESID 155 (I): H 7.971 7.971 7.934 0.037 N HA C CA CB H RESID 2 (A): 4.360 0.109 -0.140 -0.689 -0.521 0.178 RESID 3 (C): 3.072 -0.327 -0.404 0.343 -1.477 0.355 RESID 4 (T): 2.450 -0.107 0.227 -0.310 1.211 -0.406 RESID 5 (G): 0.984 ----- ----- -0.854 ----- 0.462 RESID 6 (P): ----- -0.315 0.265 0.682 -1.982 ----- RESID 7 (S): 6.305 0.006 -1.579 0.592 0.153 0.621 RESID 8 (L): -0.663 -0.102 ----- -0.087 -1.309 0.777 RESID 9 (P): ----- -0.379 0.844 0.832 -0.343 ----- RESID 10 (S): -2.103 0.044 -0.280 0.471 -0.222 -0.663 RESID 11 (A): 3.098 -0.219 0.185 0.873 -0.576 0.309 RESID 12 (F): -1.911 -0.196 1.314 0.902 -0.615 0.066 RESID 13 (D): -0.942 -0.124 0.859 -0.665 -0.781 -0.303 RESID 14 (I): 4.716 -0.170 2.117 1.675 -0.465 0.509 RESID 15 (L): -0.681 -0.212 -0.518 0.207 -0.163 0.365 RESID 16 (G): -1.813 ----- 0.263 0.682 ----- 0.338 RESID 17 (A): -0.047 -0.143 1.176 0.302 0.312 0.049 RESID 18 (A): -1.733 -0.186 1.103 1.387 -1.101 -0.329 RESID 19 (G): -1.560 ----- -0.159 -1.541 ----- -0.088 RESID 20 (Q): -2.608 -0.030 0.162 0.705 0.485 -0.089 RESID 21 (D): 0.356 -0.078 1.232 0.556 0.133 0.011 RESID 22 (K): 2.065 0.085 0.165 -1.363 -1.043 0.070 RESID 23 (L): -0.976 -0.050 -0.009 0.994 0.180 0.401 RESID 24 (L): 1.115 0.247 0.001 0.099 0.142 1.179 RESID 25 (Y): 1.599 0.208 0.510 0.077 -0.855 -1.060 RESID 26 (L): 4.275 0.275 -0.829 1.163 0.773 0.817 RESID 27 (K): 1.659 -0.392 -0.010 1.829 -0.265 0.713 RESID 28 (H): -0.731 -0.366 1.590 1.808 -0.615 -0.678 RESID 29 (K): 0.164 -0.535 2.078 1.710 0.690 0.416 RESID 30 (L): -5.129 -0.276 -0.662 0.843 -0.526 1.123 RESID 31 (K): -0.504 -0.308 -0.290 -0.993 -0.282 -1.189 RESID 32 (T): -0.647 -0.191 ----- 0.634 0.106 -0.472 RESID 33 (P): ----- -0.425 0.780 0.987 -0.351 ----- RESID 34 (R): 4.258 0.044 ----- 0.183 3.444 -0.062 RESID 35 (P): ----- -0.057 0.755 -0.098 1.987 ----- RESID 36 (G): -3.691 ----- 0.177 1.401 ----- 0.302 RESID 37 (C): -1.890 0.273 -0.534 -0.846 -0.557 -0.031 RESID 38 (Q): 0.200 -0.402 0.416 1.656 -1.740 0.513 RESID 39 (G): 1.794 ----- -0.484 -0.405 ----- 0.414 RESID 40 (Q): -1.396 -0.210 -0.787 -0.130 -0.071 -0.092 RESID 41 (D): -2.191 0.150 0.439 -0.725 -0.931 0.506 RESID 42 (L): 4.799 -0.003 -1.044 -0.405 -0.560 0.179 RESID 43 (L): -1.062 0.489 -0.354 0.396 -0.939 0.380 RESID 44 (H): 0.423 -0.302 -1.066 2.335 -0.485 0.269 RESID 45 (A): 0.209 -0.367 0.618 1.417 -1.467 -0.737 RESID 46 (M): -0.470 -0.015 0.747 2.738 2.001 0.654 RESID 47 (V): 0.971 -0.335 0.314 2.316 -0.504 0.679 RESID 48 (L): -2.094 -0.051 0.306 0.507 0.797 0.557 RESID 49 (L): -0.875 -0.124 2.487 -0.200 -0.421 0.111 RESID 50 (K): 3.840 0.083 0.042 -2.467 -0.492 0.203 RESID 51 (L): 4.812 -0.035 -1.136 -0.312 0.791 0.247 RESID 52 (G): 3.176 ----- 1.265 1.099 ----- -0.248 RESID 53 (Q): 4.281 -0.093 0.011 -0.024 -1.561 0.443 RESID 54 (E): -2.477 -0.284 0.914 1.437 0.985 -0.975 RESID 55 (T): -0.101 -0.065 0.055 0.655 -0.219 0.172 RESID 56 (E): 2.528 -0.333 1.602 1.399 -0.493 1.067 RESID 57 (A): -0.729 0.010 -0.549 0.386 0.549 0.889 RESID 58 (R): -0.150 -0.145 0.544 1.238 0.065 0.106 RESID 59 (I): 0.596 0.089 1.627 0.128 0.478 0.232 RESID 60 (S): 2.306 0.084 -0.051 0.972 -0.367 -0.086 RESID 61 (L): -2.360 -0.104 1.210 -0.068 -0.667 0.450 RESID 62 (E): 5.494 -0.007 2.269 1.506 -0.871 -0.094 RESID 63 (A): -0.159 -0.102 1.031 1.506 -1.189 -0.199 RESID 64 (L): -1.026 -0.050 0.786 0.179 1.345 -0.128 RESID 65 (K): -4.031 0.114 -1.841 -0.203 0.338 -1.559 RESID 66 (A): 2.633 -0.038 0.255 0.196 -0.452 0.478 RESID 67 (D): -0.422 0.223 -0.486 -1.831 2.570 0.412 RESID 68 (A): 2.309 -0.377 3.053 1.554 0.295 0.700 RESID 69 (V): 3.290 -0.383 0.695 4.516 0.100 0.599 RESID 70 (A): 0.201 -0.436 2.130 0.723 0.382 0.262 RESID 71 (R): 0.441 -0.331 1.269 2.319 0.485 -0.171 RESID 72 (L): 1.819 -0.232 0.656 1.183 -0.176 0.078 RESID 73 (V): 0.841 -0.616 -0.400 0.705 0.636 -0.118 RESID 74 (A): -2.733 -0.426 0.536 -0.575 -0.528 0.202 RESID 75 (R): -0.425 0.148 -0.100 0.043 1.037 0.268 RESID 76 (Q): -2.781 -0.092 1.937 -0.212 -0.602 0.309 RESID 77 (W): -2.951 0.190 -1.803 0.612 0.125 0.523 RESID 78 (A): -0.824 0.677 -1.690 -2.945 1.836 -0.178 RESID 79 (G): 0.514 ----- -0.633 1.728 ----- -0.363 RESID 80 (V): 3.915 -0.063 -0.324 -0.365 -0.086 0.336 RESID 81 (D): 7.524 -0.113 -0.120 0.272 0.911 0.007 RESID 82 (S): 2.204 0.296 0.069 -1.430 2.226 -0.007 RESID 83 (T): 7.176 0.309 -0.423 -2.056 0.359 0.062 RESID 84 (E): 2.756 -0.293 1.022 2.439 -1.385 0.655 RESID 85 (D): 3.189 0.084 ----- 0.105 -0.758 -0.126 RESID 86 (P): ----- 0.020 -0.075 0.212 -0.037 ----- RESID 87 (E): -1.344 0.324 -0.243 -1.363 1.269 -0.144 RESID 88 (E): 1.514 0.132 ----- -0.781 -0.065 -0.054 RESID 89 (P): ----- 0.033 ----- 0.107 0.284 ----- RESID 90 (P): ----- -0.016 1.313 -0.326 -0.030 ----- RESID 91 (D): 0.254 0.054 0.442 1.079 0.060 0.329 RESID 92 (V): 0.146 0.288 -0.787 -2.188 -0.076 0.463 RESID 93 (S): 1.388 -0.303 0.842 1.077 -0.485 0.597 RESID 94 (W): 4.320 0.189 -0.048 -2.072 1.797 -0.693 RESID 95 (A): 1.727 0.017 0.177 0.689 0.402 -0.276 RESID 96 (V): -1.599 -0.238 -1.074 0.924 0.931 1.364 RESID 97 (A): 0.800 -0.056 -1.406 0.757 -3.779 -0.932 RESID 98 (R): -1.918 -0.189 0.623 1.320 0.008 -0.364 RESID 99 (L): -3.351 -0.232 0.475 0.416 0.268 0.082 RESID 100 (Y): -0.307 -0.290 1.228 1.611 0.143 0.049 RESID 101 (H): 1.546 0.196 0.649 2.505 1.928 0.655 RESID 102 (L): 1.487 -0.278 1.114 2.639 -0.224 -0.105 RESID 103 (L): -3.065 -0.178 0.698 0.762 1.163 1.002 RESID 104 (A): 2.773 -0.349 4.784 1.554 -1.250 0.934 RESID 105 (E): 5.848 -0.352 0.560 2.141 -0.017 0.274 RESID 106 (E): -2.060 -0.007 -1.370 -0.644 -1.107 -0.185 RESID 107 (K): 0.672 0.047 -0.201 0.507 -1.193 0.265 RESID 108 (L): -0.232 0.051 -1.124 -1.060 -0.681 0.707 RESID 109 (C): -3.884 0.009 ----- -1.078 -0.912 -0.357 RESID 110 (P): ----- 0.017 -0.091 0.164 0.029 ----- RESID 111 (A): 2.475 -0.102 0.135 1.098 -0.247 0.321 RESID 112 (S): -2.312 0.207 0.506 -0.854 -0.997 0.102 RESID 113 (L): -0.105 0.035 1.773 0.369 0.477 -0.306 RESID 114 (R): -0.372 0.352 -0.288 0.092 -1.666 -0.545 RESID 115 (D): 2.580 -0.051 0.141 0.910 -0.435 0.331 RESID 116 (V): -2.194 -0.098 0.213 -0.242 0.492 0.791 RESID 117 (A): 0.288 -0.088 2.522 0.600 0.042 -0.258 RESID 118 (Y): 0.168 0.021 -0.208 4.510 0.504 1.060 RESID 119 (Q): 2.196 0.101 0.313 0.915 -0.148 0.053 RESID 120 (E): 0.855 0.260 0.886 -0.452 0.143 0.447 RESID 121 (A): 4.601 0.063 -0.355 0.205 -1.771 -0.123 RESID 122 (V): 1.393 -0.417 1.042 2.560 0.587 0.484 RESID 123 (R): 0.926 -0.403 0.928 2.083 0.918 0.699 RESID 124 (T): 0.500 -0.186 0.179 1.234 -0.007 0.602 RESID 125 (L): 2.954 -0.220 0.596 2.600 0.739 1.052 RESID 126 (S): 0.128 0.203 0.954 0.239 0.045 1.021 RESID 127 (S): -1.785 0.107 -1.880 0.192 -0.181 -0.440 RESID 128 (R): -0.796 0.364 -1.096 -1.157 0.333 -0.721 RESID 129 (D): 0.672 -0.012 -0.801 -0.197 -0.367 -0.033 RESID 130 (D): -0.550 -0.014 1.716 0.725 3.109 -0.323 RESID 131 (H): 10.712 0.089 1.252 0.631 -0.975 0.453 RESID 132 (R): 1.673 0.277 -1.231 0.039 -0.560 1.210 RESID 133 (L): -2.480 -0.321 -0.772 0.196 0.831 0.346 RESID 134 (G): 0.914 ----- 0.184 -0.016 ----- -0.058 RESID 135 (E): 3.334 0.014 1.118 0.671 0.268 -0.402 RESID 136 (L): 0.883 -0.401 -0.286 0.556 -2.290 -0.103 RESID 137 (Q): 1.670 -0.102 1.309 2.054 0.775 1.132 RESID 138 (D): 3.602 -0.222 1.005 2.738 -0.345 0.559 RESID 139 (E): 1.420 -0.354 -0.104 1.402 0.328 -0.062 RESID 140 (A): -0.725 0.068 0.665 0.489 1.056 0.568 RESID 141 (R): 1.471 -0.210 1.187 0.820 -0.282 -0.014 RESID 142 (N): 0.005 -0.104 0.639 0.731 1.037 -0.018 RESID 143 (R): -2.113 -0.330 -0.336 0.165 0.647 0.471 RESID 144 (C): -4.057 -0.062 -0.136 -3.058 0.269 -0.018 RESID 145 (G): -0.142 ----- 1.263 1.062 ----- -0.282 RESID 146 (W): -2.776 -0.263 0.699 0.760 -0.535 -0.266 RESID 147 (D): -1.115 0.013 0.970 1.294 0.641 0.129 RESID 148 (I): 1.668 0.336 -0.342 -0.463 1.464 0.727 RESID 149 (A): 6.481 0.204 -0.223 -0.992 0.480 0.153 RESID 150 (G): 2.718 ----- -0.346 0.564 ----- 0.528 RESID 151 (D): -0.761 0.142 ----- -0.703 0.409 0.246 RESID 152 (P): ----- -0.011 1.288 0.929 -0.793 ----- RESID 153 (G): 1.676 ----- -0.006 0.758 ----- 0.779 RESID 154 (S): 1.532 0.264 0.293 0.261 1.158 -0.254 RESID 155 (I): 2.159 0.219 -2.049 -0.473 0.428 0.037 DATA CS_STAT_INFO N RMS: 2.674 ppm Count: 146 Average Difference: -0.711 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 166 Average Difference: 0.041 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 146 Average Difference: -0.308 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 155 Average Difference: -0.472 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 144 Average Difference: -0.022 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 146 Average Difference: -0.171 +/- 0.507 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 122.277 0.301 RESID 1 (M): HA 4.438 4.438 4.623 -0.185 RESID 1 (M): C 175.498 175.498 175.783 -0.285 RESID 1 (M): CA 55.209 55.209 55.399 -0.190 RESID 1 (M): CB 33.127 33.127 34.039 -0.912 RESID 1 (M): H 8.334 8.334 8.619 -0.285 RESID 2 (A): N 125.676 125.676 125.433 0.243 RESID 2 (A): HA 4.321 4.321 4.363 -0.042 RESID 2 (A): C 177.475 177.475 177.031 0.444 RESID 2 (A): CA 52.543 52.543 52.191 0.351 RESID 2 (A): CB 19.224 19.224 19.488 -0.264 RESID 2 (A): H 8.413 8.413 8.510 -0.097 RESID 3 (C): N 118.706 118.706 115.361 3.345 RESID 3 (C): HA 4.582 4.582 4.879 -0.297 RESID 3 (C): C 174.779 174.779 175.553 -0.774 RESID 3 (C): CA 58.348 58.348 57.489 0.859 RESID 3 (C): CB 28.183 28.183 29.991 -1.808 RESID 3 (C): H 8.396 8.396 7.673 0.723 RESID 4 (T): N 115.763 115.763 115.333 0.430 RESID 4 (T): HA 4.377 4.377 4.510 -0.133 RESID 4 (T): C 174.653 174.653 174.320 0.333 RESID 4 (T): CA 61.719 61.719 62.769 -1.050 RESID 4 (T): CB 69.767 69.767 69.409 0.358 RESID 4 (T): H 8.211 8.211 9.524 -1.313 RESID 5 (G): N 110.808 110.808 110.949 -0.141 RESID 5 (G): CA 44.433 44.433 45.405 -0.972 RESID 5 (G): H 8.222 8.222 7.893 0.329 RESID 6 (P): HA 4.189 4.189 4.507 -0.318 RESID 6 (P): C 175.723 175.723 175.686 0.037 RESID 6 (P): CA 63.210 63.210 62.137 1.073 RESID 6 (P): CB 31.090 31.090 32.423 -1.333 RESID 7 (S): N 115.811 115.811 110.808 5.003 RESID 7 (S): HA 4.607 4.607 4.468 0.139 RESID 7 (S): C 173.309 173.309 174.644 -1.335 RESID 7 (S): CA 57.647 57.647 57.771 -0.124 RESID 7 (S): CB 65.566 65.566 64.470 1.096 RESID 7 (S): H 8.078 8.078 7.424 0.654 RESID 8 (L): N 121.865 121.865 125.725 -3.860 RESID 8 (L): HA 4.303 4.303 4.373 -0.070 RESID 8 (L): CA 59.649 59.649 59.110 0.539 RESID 8 (L): CB 39.579 39.579 40.865 -1.286 RESID 8 (L): H 9.890 9.890 9.098 0.792 RESID 9 (P): HA 4.561 4.561 4.922 -0.361 RESID 9 (P): C 179.805 179.805 179.227 0.578 RESID 9 (P): CA 66.441 66.441 65.700 0.741 RESID 9 (P): CB 31.042 31.042 31.446 -0.404 RESID 10 (S): N 114.120 114.120 114.778 -0.658 RESID 10 (S): HA 4.356 4.356 4.352 0.004 RESID 10 (S): C 176.255 176.255 176.334 -0.079 RESID 10 (S): CA 62.273 62.273 61.341 0.932 RESID 10 (S): CB 62.789 62.789 62.889 -0.100 RESID 10 (S): H 7.984 7.984 8.311 -0.327 RESID 11 (A): N 126.630 126.630 123.089 3.541 RESID 11 (A): HA 3.749 3.749 3.942 -0.193 RESID 11 (A): C 179.178 179.178 178.998 0.180 RESID 11 (A): CA 55.193 55.193 54.655 0.538 RESID 11 (A): CB 17.365 17.365 18.136 -0.771 RESID 11 (A): H 8.407 8.407 8.084 0.323 RESID 12 (F): N 116.698 116.698 118.570 -1.872 RESID 12 (F): HA 3.937 3.937 4.123 -0.186 RESID 12 (F): C 178.386 178.386 177.108 1.278 RESID 12 (F): CA 62.011 62.011 61.085 0.926 RESID 12 (F): CB 38.775 38.775 39.299 -0.524 RESID 12 (F): H 7.743 7.743 7.676 0.067 RESID 13 (D): N 119.884 119.884 120.637 -0.753 RESID 13 (D): HA 4.402 4.402 4.558 -0.156 RESID 13 (D): C 179.625 179.625 178.872 0.753 RESID 13 (D): CA 57.354 57.354 57.179 0.174 RESID 13 (D): CB 40.257 40.257 40.875 -0.618 RESID 13 (D): H 7.914 7.914 8.125 -0.211 RESID 14 (I): N 123.303 123.303 118.856 4.447 RESID 14 (I): HA 3.640 3.640 3.794 -0.154 RESID 14 (I): C 179.123 179.123 177.156 1.967 RESID 14 (I): CA 65.438 65.438 63.673 1.764 RESID 14 (I): CB 37.466 37.466 38.022 -0.556 RESID 14 (I): H 8.115 8.115 7.887 0.228 RESID 15 (L): N 118.621 118.621 119.047 -0.426 RESID 15 (L): HA 3.846 3.846 4.033 -0.187 RESID 15 (L): C 178.603 178.603 179.120 -0.517 RESID 15 (L): CA 57.504 57.504 57.424 0.080 RESID 15 (L): CB 42.035 42.035 42.220 -0.185 RESID 15 (L): H 7.648 7.648 7.394 0.254 RESID 16 (G): N 103.419 103.419 105.028 -1.609 RESID 16 (G): C 175.087 175.087 174.573 0.514 RESID 16 (G): CA 46.778 46.778 46.314 0.464 RESID 16 (G): H 8.219 8.219 7.806 0.413 RESID 17 (A): N 121.895 121.895 121.595 0.300 RESID 17 (A): HA 4.381 4.381 4.597 -0.216 RESID 17 (A): C 178.051 178.051 176.994 1.057 RESID 17 (A): CA 52.239 52.239 51.668 0.571 RESID 17 (A): CB 18.869 18.869 18.412 0.457 RESID 17 (A): H 7.607 7.607 7.305 0.302 RESID 18 (A): N 121.318 121.318 121.645 -0.327 RESID 18 (A): HA 4.120 4.120 4.572 -0.452 RESID 18 (A): C 178.427 178.427 177.056 1.371 RESID 18 (A): CA 54.002 54.002 52.719 1.282 RESID 18 (A): CB 19.091 19.091 20.577 -1.486 RESID 18 (A): H 7.474 7.474 7.851 -0.377 RESID 19 (G): N 104.401 104.401 105.864 -1.463 RESID 19 (G): C 173.477 173.477 173.613 -0.136 RESID 19 (G): CA 44.041 44.041 45.630 -1.589 RESID 19 (G): H 7.624 7.624 7.626 -0.002 RESID 20 (Q): N 120.141 120.141 122.204 -2.063 RESID 20 (Q): HA 3.810 3.810 3.862 -0.052 RESID 20 (Q): C 177.255 177.255 177.033 0.222 RESID 20 (Q): CA 60.028 60.028 59.459 0.569 RESID 20 (Q): CB 29.092 29.092 28.663 0.429 RESID 20 (Q): H 8.553 8.553 8.666 -0.113 RESID 21 (D): N 116.957 116.957 115.926 1.031 RESID 21 (D): HA 4.353 4.353 4.364 -0.011 RESID 21 (D): C 179.392 179.392 178.288 1.104 RESID 21 (D): CA 57.833 57.833 57.082 0.751 RESID 21 (D): CB 39.786 39.786 39.261 0.524 RESID 21 (D): H 8.523 8.523 8.679 -0.156 RESID 22 (K): N 121.936 121.936 119.885 2.051 RESID 22 (K): HA 4.311 4.311 4.275 0.036 RESID 22 (K): C 178.862 178.862 178.661 0.201 RESID 22 (K): CA 57.487 57.487 58.814 -1.327 RESID 22 (K): CB 30.907 30.907 31.992 -1.085 RESID 22 (K): H 8.155 8.155 8.082 0.073 RESID 23 (L): N 119.132 119.132 120.059 -0.927 RESID 23 (L): HA 4.001 4.001 4.140 -0.139 RESID 23 (L): C 178.787 178.787 178.761 0.026 RESID 23 (L): CA 58.360 58.360 57.341 1.019 RESID 23 (L): CB 41.243 41.243 40.630 0.613 RESID 23 (L): H 8.174 8.174 7.872 0.302 RESID 24 (L): N 120.186 120.186 119.775 0.411 RESID 24 (L): HA 3.930 3.930 3.794 0.136 RESID 24 (L): C 179.604 179.604 179.218 0.386 RESID 24 (L): CA 58.249 58.249 57.884 0.365 RESID 24 (L): CB 41.648 41.648 39.960 1.688 RESID 24 (L): H 8.628 8.628 7.535 1.093 RESID 25 (Y): N 121.109 121.109 120.075 1.034 RESID 25 (Y): HA 4.420 4.420 4.218 0.202 RESID 25 (Y): C 178.204 178.204 177.957 0.247 RESID 25 (Y): CA 60.727 60.727 61.006 -0.279 RESID 25 (Y): CB 37.439 37.439 37.762 -0.323 RESID 25 (Y): H 7.720 7.720 8.753 -1.033 RESID 26 (L): N 121.381 121.381 118.724 2.657 RESID 26 (L): HA 3.722 3.722 2.912 0.810 RESID 26 (L): C 177.963 177.963 178.982 -1.019 RESID 26 (L): CA 57.609 57.609 57.399 0.210 RESID 26 (L): CB 42.090 42.090 41.077 1.014 RESID 26 (L): H 8.533 8.533 7.387 1.146 RESID 27 (K): N 120.589 120.589 119.719 0.870 RESID 27 (K): HA 3.648 3.648 3.906 -0.258 RESID 27 (K): C 176.817 176.817 179.021 -2.204 RESID 27 (K): CA 59.880 59.880 59.215 0.665 RESID 27 (K): CB 32.131 32.131 31.937 0.194 RESID 27 (K): H 8.695 8.695 8.329 0.366 RESID 28 (H): N 113.296 113.296 115.300 -2.004 RESID 28 (H): HA 4.396 4.396 4.410 -0.014 RESID 28 (H): C 177.753 177.753 176.625 1.128 RESID 28 (H): CA 58.518 58.518 58.612 -0.094 RESID 28 (H): CB 30.131 30.131 29.578 0.553 RESID 28 (H): H 7.097 7.097 8.113 -1.016 RESID 29 (K): N 120.962 120.962 119.165 1.797 RESID 29 (K): HA 3.833 3.833 4.244 -0.411 RESID 29 (K): C 178.988 178.988 178.693 0.295 RESID 29 (K): CA 59.001 59.001 58.069 0.932 RESID 29 (K): CB 33.765 33.765 33.465 0.300 RESID 29 (K): H 8.326 8.326 7.722 0.604 RESID 30 (L): N 113.735 113.735 118.240 -4.505 RESID 30 (L): HA 4.148 4.148 3.872 0.276 RESID 30 (L): C 175.849 175.849 178.074 -2.225 RESID 30 (L): CA 55.251 55.251 56.245 -0.994 RESID 30 (L): CB 41.460 41.460 40.737 0.723 RESID 30 (L): H 8.390 8.390 8.200 0.190 RESID 31 (K): N 116.451 116.451 117.197 -0.746 RESID 31 (K): HA 3.640 3.640 3.979 -0.339 RESID 31 (K): C 176.422 176.422 177.623 -1.201 RESID 31 (K): CA 56.562 56.562 58.168 -1.606 RESID 31 (K): CB 32.147 32.147 32.164 -0.017 RESID 31 (K): H 6.864 6.864 7.557 -0.693 RESID 32 (T): N 116.245 116.245 116.430 -0.185 RESID 32 (T): HA 4.492 4.492 4.562 -0.070 RESID 32 (T): CA 59.774 59.774 60.333 -0.559 RESID 32 (T): CB 69.772 69.772 69.740 0.032 RESID 32 (T): H 7.208 7.208 7.382 -0.174 RESID 33 (P): HA 4.228 4.228 4.495 -0.267 RESID 33 (P): C 176.358 176.358 176.009 0.349 RESID 33 (P): CA 63.381 63.381 62.508 0.873 RESID 33 (P): CB 32.235 32.235 32.399 -0.164 RESID 34 (R): N 123.301 123.301 122.516 0.785 RESID 34 (R): HA 4.740 4.740 4.682 0.058 RESID 34 (R): CA 53.276 53.276 53.160 0.116 RESID 34 (R): CB 32.121 32.121 29.740 2.381 RESID 34 (R): H 8.454 8.454 8.388 0.066 RESID 35 (P): HA 4.337 4.337 4.359 -0.022 RESID 35 (P): C 177.915 177.915 177.319 0.596 RESID 35 (P): CA 63.486 63.486 63.408 0.078 RESID 35 (P): CB 31.830 31.830 29.908 1.922 RESID 36 (G): N 110.579 110.579 113.335 -2.756 RESID 36 (G): C 174.396 174.396 174.056 0.340 RESID 36 (G): CA 45.990 45.990 44.567 1.423 RESID 36 (G): H 8.818 8.818 8.609 0.209 RESID 37 (C): N 118.222 118.222 119.293 -1.071 RESID 37 (C): HA 4.696 4.696 4.467 0.229 RESID 37 (C): C 174.123 174.123 174.061 0.062 RESID 37 (C): CA 58.205 58.205 58.960 -0.755 RESID 37 (C): CB 27.965 27.965 28.711 -0.746 RESID 37 (C): H 7.714 7.714 7.730 -0.016 RESID 38 (Q): N 123.427 123.427 122.699 0.728 RESID 38 (Q): HA 4.305 4.305 4.697 -0.392 RESID 38 (Q): C 176.276 176.276 176.138 0.138 RESID 38 (Q): CA 57.749 57.749 55.963 1.786 RESID 38 (Q): CB 28.685 28.685 30.156 -1.471 RESID 38 (Q): H 8.822 8.822 8.434 0.388 RESID 39 (G): N 109.239 109.239 107.402 1.837 RESID 39 (G): C 174.870 174.870 175.498 -0.628 RESID 39 (G): CA 45.151 45.151 45.622 -0.471 RESID 39 (G): H 8.804 8.804 8.386 0.418 RESID 40 (Q): N 119.686 119.686 120.488 -0.802 RESID 40 (Q): HA 3.808 3.808 3.964 -0.156 RESID 40 (Q): C 176.371 176.371 177.241 -0.870 RESID 40 (Q): CA 59.556 59.556 59.995 -0.439 RESID 40 (Q): CB 28.727 28.727 28.745 -0.018 RESID 40 (Q): H 8.393 8.393 8.458 -0.065 RESID 41 (D): N 118.745 118.745 119.151 -0.406 RESID 41 (D): HA 4.423 4.423 4.316 0.107 RESID 41 (D): C 178.998 178.998 178.141 0.857 RESID 41 (D): CA 56.380 56.380 56.970 -0.590 RESID 41 (D): CB 39.338 39.338 40.057 -0.719 RESID 41 (D): H 8.378 8.378 8.217 0.161 RESID 42 (L): N 124.709 124.709 119.911 4.798 RESID 42 (L): HA 3.943 3.943 3.947 -0.004 RESID 42 (L): C 177.927 177.927 179.196 -1.269 RESID 42 (L): CA 57.422 57.422 57.532 -0.110 RESID 42 (L): CB 41.248 41.248 42.016 -0.768 RESID 42 (L): H 8.112 8.112 7.735 0.377 RESID 43 (L): N 118.567 118.567 118.908 -0.341 RESID 43 (L): HA 4.106 4.106 3.664 0.442 RESID 43 (L): C 178.079 178.079 178.043 0.036 RESID 43 (L): CA 57.399 57.399 57.296 0.103 RESID 43 (L): CB 40.594 40.594 41.658 -1.064 RESID 43 (L): H 8.000 8.000 7.976 0.024 RESID 44 (H): N 118.301 118.301 117.973 0.328 RESID 44 (H): HA 3.696 3.696 3.894 -0.198 RESID 44 (H): C 175.892 175.892 176.821 -0.929 RESID 44 (H): CA 61.411 61.411 58.990 2.421 RESID 44 (H): CB 29.643 29.643 30.131 -0.488 RESID 44 (H): H 8.680 8.680 8.399 0.281 RESID 45 (A): N 119.693 119.693 120.754 -1.061 RESID 45 (A): HA 3.833 3.833 4.035 -0.202 RESID 45 (A): C 179.114 179.114 179.043 0.071 RESID 45 (A): CA 55.773 55.773 54.735 1.038 RESID 45 (A): CB 17.386 17.386 18.649 -1.264 RESID 45 (A): H 7.446 7.446 7.858 -0.412 RESID 46 (M): N 116.005 116.005 116.178 -0.173 RESID 46 (M): HA 3.775 3.775 3.524 0.251 RESID 46 (M): C 177.728 177.728 177.432 0.296 RESID 46 (M): CA 60.106 60.106 57.816 2.290 RESID 46 (M): CB 33.824 33.824 31.821 2.003 RESID 46 (M): H 7.864 7.864 7.394 0.470 RESID 47 (V): N 121.171 121.171 120.016 1.155 RESID 47 (V): HA 3.244 3.244 3.561 -0.317 RESID 47 (V): C 177.376 177.376 177.160 0.216 RESID 47 (V): CA 67.275 67.275 65.476 1.799 RESID 47 (V): CB 31.207 31.207 31.848 -0.640 RESID 47 (V): H 8.403 8.403 7.824 0.579 RESID 48 (L): N 117.798 117.798 120.234 -2.436 RESID 48 (L): HA 3.748 3.748 3.782 -0.034 RESID 48 (L): C 179.538 179.538 179.150 0.388 RESID 48 (L): CA 58.339 58.339 57.919 0.420 RESID 48 (L): CB 41.153 41.153 40.428 0.724 RESID 48 (L): H 7.823 7.823 8.061 -0.238 RESID 49 (L): N 118.085 118.085 119.108 -1.023 RESID 49 (L): HA 3.819 3.819 3.928 -0.109 RESID 49 (L): C 181.440 181.440 178.892 2.548 RESID 49 (L): CA 58.306 58.306 58.672 -0.366 RESID 49 (L): CB 41.133 41.133 41.306 -0.173 RESID 49 (L): H 7.844 7.844 7.620 0.224 RESID 50 (K): N 120.240 120.240 115.584 4.656 RESID 50 (K): HA 4.165 4.165 4.096 0.069 RESID 50 (K): C 178.310 178.310 178.324 -0.014 RESID 50 (K): CA 56.179 56.179 58.681 -2.502 RESID 50 (K): CB 31.135 31.135 31.429 -0.294 RESID 50 (K): H 8.125 8.125 7.683 0.442 RESID 51 (L): N 120.032 120.032 115.095 4.937 RESID 51 (L): HA 4.311 4.311 4.351 -0.040 RESID 51 (L): C 177.207 177.207 178.370 -1.163 RESID 51 (L): CA 55.371 55.371 55.674 -0.303 RESID 51 (L): CB 43.630 43.630 42.789 0.841 RESID 51 (L): H 8.025 8.025 7.767 0.258 RESID 52 (G): N 108.071 108.071 104.939 3.132 RESID 52 (G): C 175.160 175.160 173.732 1.428 RESID 52 (G): CA 45.674 45.674 44.564 1.110 RESID 52 (G): H 7.900 7.900 8.146 -0.246 RESID 53 (Q): N 122.790 122.790 118.835 3.955 RESID 53 (Q): HA 4.612 4.612 4.697 -0.085 RESID 53 (Q): C 175.887 175.887 175.556 0.331 RESID 53 (Q): CA 54.062 54.062 54.251 -0.189 RESID 53 (Q): CB 26.062 26.062 27.940 -1.878 RESID 53 (Q): H 8.073 8.073 7.610 0.463 RESID 54 (E): N 120.601 120.601 123.240 -2.639 RESID 54 (E): HA 3.725 3.725 4.069 -0.344 RESID 54 (E): C 178.242 178.242 176.916 1.326 RESID 54 (E): CA 60.753 60.753 58.807 1.946 RESID 54 (E): CB 30.072 30.072 29.246 0.826 RESID 54 (E): H 7.753 7.753 8.793 -1.040 RESID 55 (T): N 116.391 116.391 115.870 0.521 RESID 55 (T): HA 3.871 3.871 3.961 -0.090 RESID 55 (T): C 176.644 176.644 176.490 0.154 RESID 55 (T): CA 67.028 67.028 66.687 0.341 RESID 55 (T): CB 68.161 68.161 68.292 -0.131 RESID 55 (T): H 8.517 8.517 8.386 0.131 RESID 56 (E): N 121.830 121.830 119.089 2.741 RESID 56 (E): HA 3.943 3.943 4.282 -0.339 RESID 56 (E): C 179.578 179.578 177.859 1.719 RESID 56 (E): CA 60.068 60.068 58.441 1.627 RESID 56 (E): CB 29.322 29.322 29.703 -0.381 RESID 56 (E): H 8.589 8.589 7.456 1.133 RESID 57 (A): N 122.430 122.430 123.412 -0.982 RESID 57 (A): HA 3.902 3.902 3.810 0.092 RESID 57 (A): C 179.389 179.389 179.626 -0.237 RESID 57 (A): CA 55.469 55.469 55.208 0.261 RESID 57 (A): CB 18.854 18.854 18.234 0.620 RESID 57 (A): H 8.625 8.625 7.912 0.713 RESID 58 (R): N 117.333 117.333 117.673 -0.340 RESID 58 (R): HA 3.838 3.838 3.993 -0.155 RESID 58 (R): C 179.304 179.304 178.770 0.534 RESID 58 (R): CA 60.822 60.822 59.644 1.178 RESID 58 (R): CB 30.058 30.058 30.012 0.046 RESID 58 (R): H 8.465 8.465 8.321 0.144 RESID 59 (I): N 121.120 121.120 119.928 1.192 RESID 59 (I): HA 3.761 3.761 3.683 0.078 RESID 59 (I): C 179.389 179.389 177.947 1.442 RESID 59 (I): CA 65.223 65.223 64.818 0.405 RESID 59 (I): CB 38.301 38.301 37.652 0.649 RESID 59 (I): H 7.746 7.746 7.419 0.327 RESID 60 (S): N 117.548 117.548 115.901 1.647 RESID 60 (S): HA 4.252 4.252 4.178 0.074 RESID 60 (S): C 177.179 177.179 177.457 -0.278 RESID 60 (S): CA 62.616 62.616 62.110 0.506 RESID 60 (S): CB 62.765 62.765 63.245 -0.480 RESID 60 (S): H 8.008 8.008 8.250 -0.242 RESID 61 (L): N 120.438 120.438 121.920 -1.482 RESID 61 (L): HA 3.933 3.933 4.081 -0.148 RESID 61 (L): C 180.019 180.019 179.051 0.968 RESID 61 (L): CA 57.927 57.927 57.862 0.064 RESID 61 (L): CB 41.239 41.239 41.792 -0.553 RESID 61 (L): H 8.687 8.687 8.464 0.223 RESID 62 (E): N 123.559 123.559 118.572 4.987 RESID 62 (E): HA 4.077 4.077 4.204 -0.127 RESID 62 (E): C 179.190 179.190 176.758 2.432 RESID 62 (E): CA 59.308 59.308 57.172 2.136 RESID 62 (E): CB 28.857 28.857 29.622 -0.765 RESID 62 (E): H 8.303 8.303 8.286 0.017 RESID 63 (A): N 120.247 120.247 120.803 -0.556 RESID 63 (A): HA 4.258 4.258 4.457 -0.199 RESID 63 (A): C 178.930 178.930 177.778 1.152 RESID 63 (A): CA 54.035 54.035 52.110 1.925 RESID 63 (A): CB 17.903 17.903 19.096 -1.193 RESID 63 (A): H 7.264 7.264 7.623 -0.359 RESID 64 (L): N 117.882 117.882 119.284 -1.402 RESID 64 (L): HA 4.501 4.501 4.558 -0.057 RESID 64 (L): C 177.475 177.475 176.808 0.667 RESID 64 (L): CA 53.929 53.929 53.735 0.194 RESID 64 (L): CB 42.710 42.710 41.722 0.988 RESID 64 (L): H 7.214 7.214 7.318 -0.104 RESID 65 (K): N 117.238 117.238 121.238 -4.000 RESID 65 (K): HA 4.016 4.016 3.876 0.140 RESID 65 (K): C 175.742 175.742 178.032 -2.290 RESID 65 (K): CA 59.157 59.157 59.703 -0.546 RESID 65 (K): CB 32.395 32.395 32.003 0.392 RESID 65 (K): H 6.972 6.972 8.513 -1.541 RESID 66 (A): N 123.105 123.105 120.305 2.800 RESID 66 (A): HA 4.198 4.198 4.071 0.127 RESID 66 (A): C 177.322 177.322 177.808 -0.486 RESID 66 (A): CA 53.609 53.609 54.114 -0.505 RESID 66 (A): CB 18.409 18.409 18.483 -0.074 RESID 66 (A): H 8.442 8.442 8.137 0.305 RESID 67 (D): N 119.782 119.782 118.919 0.863 RESID 67 (D): HA 4.700 4.700 4.483 0.217 RESID 67 (D): C 176.206 176.206 175.933 0.273 RESID 67 (D): CA 53.116 53.116 54.397 -1.281 RESID 67 (D): CB 42.974 42.974 40.095 2.879 RESID 67 (D): H 8.447 8.447 7.842 0.605 RESID 68 (A): N 128.893 128.893 127.236 1.657 RESID 68 (A): HA 3.867 3.867 4.307 -0.440 RESID 68 (A): C 180.524 180.524 178.474 2.050 RESID 68 (A): CA 55.476 55.476 54.019 1.457 RESID 68 (A): CB 19.226 19.226 19.244 -0.018 RESID 68 (A): H 9.029 9.029 8.820 0.209 RESID 69 (V): N 119.037 119.037 118.554 0.483 RESID 69 (V): HA 3.583 3.583 3.752 -0.169 RESID 69 (V): C 177.398 177.398 177.846 -0.448 RESID 69 (V): CA 66.563 66.563 65.618 0.945 RESID 69 (V): CB 30.320 30.320 31.204 -0.884 RESID 69 (V): H 8.557 8.557 8.017 0.540 RESID 70 (A): N 123.436 123.436 121.948 1.488 RESID 70 (A): HA 3.816 3.816 4.039 -0.223 RESID 70 (A): C 180.426 180.426 179.323 1.103 RESID 70 (A): CA 55.556 55.556 55.048 0.508 RESID 70 (A): CB 19.095 19.095 18.548 0.547 RESID 70 (A): H 7.712 7.712 8.549 -0.837 RESID 71 (R): N 116.298 116.298 116.269 0.029 RESID 71 (R): HA 3.967 3.967 4.074 -0.107 RESID 71 (R): C 178.852 178.852 178.223 0.629 RESID 71 (R): CA 60.411 60.411 58.879 1.532 RESID 71 (R): CB 30.737 30.737 30.148 0.589 RESID 71 (R): H 8.006 8.006 7.680 0.326 RESID 72 (L): N 122.591 122.591 120.560 2.031 RESID 72 (L): HA 4.123 4.123 4.424 -0.301 RESID 72 (L): C 178.295 178.295 177.901 0.394 RESID 72 (L): CA 58.526 58.526 56.845 1.681 RESID 72 (L): CB 41.697 41.697 41.763 -0.066 RESID 72 (L): H 7.542 7.542 7.592 -0.050 RESID 73 (V): N 119.763 119.763 119.526 0.237 RESID 73 (V): HA 3.763 3.763 4.278 -0.515 RESID 73 (V): C 177.988 177.988 177.812 0.176 RESID 73 (V): CA 66.594 66.594 66.268 0.326 RESID 73 (V): CB 31.293 31.293 30.999 0.294 RESID 73 (V): H 8.282 8.282 8.480 -0.198 RESID 74 (A): N 121.123 121.123 123.632 -2.509 RESID 74 (A): HA 4.019 4.019 4.320 -0.301 RESID 74 (A): C 179.379 179.379 178.571 0.808 RESID 74 (A): CA 54.682 54.682 55.337 -0.656 RESID 74 (A): CB 18.052 18.052 18.604 -0.552 RESID 74 (A): H 8.389 8.389 7.671 0.718 RESID 75 (R): N 117.746 117.746 116.290 1.456 RESID 75 (R): HA 4.388 4.388 4.195 0.193 RESID 75 (R): C 178.501 178.501 178.358 0.143 RESID 75 (R): CA 58.518 58.518 58.289 0.229 RESID 75 (R): CB 30.896 30.896 29.730 1.167 RESID 75 (R): H 8.060 8.060 7.975 0.085 RESID 76 (Q): N 116.893 116.893 119.742 -2.849 RESID 76 (Q): HA 3.936 3.936 4.017 -0.081 RESID 76 (Q): C 177.929 177.929 176.088 1.841 RESID 76 (Q): CA 58.122 58.122 58.508 -0.386 RESID 76 (Q): CB 28.429 28.429 29.227 -0.798 RESID 76 (Q): H 8.446 8.446 8.039 0.407 RESID 77 (W): N 115.089 115.089 117.930 -2.841 RESID 77 (W): HA 4.859 4.859 4.709 0.150 RESID 77 (W): C 175.976 175.976 177.803 -1.827 RESID 77 (W): CA 59.383 59.383 58.754 0.629 RESID 77 (W): CB 30.977 30.977 30.946 0.031 RESID 77 (W): H 8.239 8.239 7.821 0.418 RESID 78 (A): N 119.710 119.710 120.304 -0.594 RESID 78 (A): HA 4.813 4.813 4.165 0.648 RESID 78 (A): C 177.056 177.056 178.609 -1.553 RESID 78 (A): CA 51.042 51.042 53.662 -2.620 RESID 78 (A): CB 20.809 20.809 18.826 1.983 RESID 78 (A): H 7.568 7.568 7.739 -0.171 RESID 79 (G): N 107.532 107.532 106.803 0.729 RESID 79 (G): C 174.552 174.552 175.091 -0.539 RESID 79 (G): CA 46.759 46.759 45.440 1.319 RESID 79 (G): H 7.916 7.916 8.291 -0.375 RESID 80 (V): N 120.012 120.012 116.521 3.491 RESID 80 (V): HA 3.936 3.936 3.945 -0.009 RESID 80 (V): C 175.293 175.293 176.729 -1.436 RESID 80 (V): CA 62.394 62.394 61.713 0.681 RESID 80 (V): CB 32.028 32.028 31.921 0.107 RESID 80 (V): H 7.596 7.596 7.291 0.305 RESID 81 (D): N 126.465 126.465 118.219 8.246 RESID 81 (D): HA 4.601 4.601 4.662 -0.061 RESID 81 (D): C 175.900 175.900 175.909 -0.009 RESID 81 (D): CA 54.275 54.275 53.921 0.354 RESID 81 (D): CB 41.197 41.197 39.810 1.387 RESID 81 (D): H 8.430 8.430 8.441 -0.011 RESID 82 (S): N 115.688 115.688 111.496 4.192 RESID 82 (S): HA 4.527 4.527 4.190 0.337 RESID 82 (S): C 174.749 174.749 174.394 0.355 RESID 82 (S): CA 57.813 57.813 59.154 -1.341 RESID 82 (S): CB 64.274 64.274 61.797 2.477 RESID 82 (S): H 8.120 8.120 8.080 0.040 RESID 83 (T): N 115.318 115.318 107.035 8.283 RESID 83 (T): HA 4.313 4.313 3.969 0.344 RESID 83 (T): C 174.525 174.525 175.244 -0.719 RESID 83 (T): CA 62.125 62.125 63.923 -1.798 RESID 83 (T): CB 69.400 69.400 69.101 0.299 RESID 83 (T): H 8.296 8.296 8.155 0.141 RESID 84 (E): N 122.674 122.674 120.004 2.670 RESID 84 (E): HA 4.223 4.223 4.388 -0.165 RESID 84 (E): C 175.704 175.704 175.238 0.466 RESID 84 (E): CA 56.278 56.278 55.205 1.073 RESID 84 (E): CB 30.509 30.509 30.779 -0.270 RESID 84 (E): H 8.292 8.292 8.044 0.248 RESID 85 (D): N 123.022 123.022 119.178 3.844 RESID 85 (D): HA 4.831 4.831 4.777 0.054 RESID 85 (D): CA 52.701 52.701 51.668 1.033 RESID 85 (D): CB 40.972 40.972 41.489 -0.517 RESID 85 (D): H 8.369 8.369 8.398 -0.029 RESID 86 (P): HA 4.387 4.387 4.521 -0.134 RESID 86 (P): C 176.488 176.488 175.482 1.006 RESID 86 (P): CA 63.408 63.408 62.767 0.641 RESID 86 (P): CB 32.010 32.010 30.596 1.413 RESID 87 (E): N 119.923 119.923 122.764 -2.841 RESID 87 (E): HA 4.316 4.316 4.459 -0.143 RESID 87 (E): C 175.945 175.945 175.079 0.866 RESID 87 (E): CA 55.748 55.748 54.895 0.853 RESID 87 (E): CB 31.103 31.103 31.870 -0.767 RESID 87 (E): H 8.147 8.147 8.062 0.085 RESID 88 (E): N 123.715 123.715 124.288 -0.573 RESID 88 (E): HA 4.524 4.524 4.365 0.159 RESID 88 (E): CA 54.394 54.394 55.268 -0.874 RESID 88 (E): CB 29.796 29.796 29.918 -0.122 RESID 88 (E): H 8.535 8.535 8.685 -0.150 RESID 89 (P): HA 4.673 4.673 4.617 0.056 RESID 89 (P): CA 61.531 61.531 61.403 0.128 RESID 89 (P): CB 31.575 31.575 31.459 0.116 RESID 90 (P): HA 4.475 4.475 4.476 -0.001 RESID 90 (P): C 178.075 178.075 176.168 1.907 RESID 90 (P): CA 64.211 64.211 64.412 -0.201 RESID 90 (P): CB 31.963 31.963 32.050 -0.087 RESID 91 (D): N 117.462 117.462 117.959 -0.497 RESID 91 (D): HA 5.047 5.047 5.008 0.039 RESID 91 (D): C 177.630 177.630 177.209 0.421 RESID 91 (D): CA 54.012 54.012 54.006 0.006 RESID 91 (D): CB 40.281 40.281 40.761 -0.480 RESID 91 (D): H 8.698 8.698 8.333 0.365 RESID 92 (V): N 121.506 121.506 121.631 -0.125 RESID 92 (V): HA 4.002 4.002 3.814 0.188 RESID 92 (V): C 175.925 175.925 175.636 0.289 RESID 92 (V): CA 65.261 65.261 65.719 -0.458 RESID 92 (V): CB 32.046 32.046 31.959 0.087 RESID 92 (V): H 7.871 7.871 7.501 0.370 RESID 93 (S): N 116.700 116.700 112.711 3.989 RESID 93 (S): HA 3.991 3.991 4.466 -0.475 RESID 93 (S): C 177.348 177.348 176.201 1.147 RESID 93 (S): CA 62.476 62.476 60.225 2.251 RESID 93 (S): CB 61.943 61.943 63.675 -1.732 RESID 93 (S): H 9.011 9.011 8.255 0.756 RESID 94 (W): N 127.970 127.970 125.185 2.785 RESID 94 (W): HA 4.407 4.407 4.278 0.129 RESID 94 (W): C 177.839 177.839 177.504 0.335 RESID 94 (W): CA 58.506 58.506 60.560 -2.054 RESID 94 (W): CB 29.988 29.988 28.411 1.577 RESID 94 (W): H 7.721 7.721 8.358 -0.637 RESID 95 (A): N 122.881 122.881 119.446 3.435 RESID 95 (A): HA 3.990 3.990 3.994 -0.004 RESID 95 (A): C 180.183 180.183 179.708 0.475 RESID 95 (A): CA 55.911 55.911 55.055 0.856 RESID 95 (A): CB 18.651 18.651 18.434 0.217 RESID 95 (A): H 8.205 8.205 8.701 -0.496 RESID 96 (V): N 117.023 117.023 118.744 -1.721 RESID 96 (V): HA 3.416 3.416 3.843 -0.427 RESID 96 (V): C 177.239 177.239 177.555 -0.316 RESID 96 (V): CA 67.338 67.338 65.577 1.761 RESID 96 (V): CB 31.671 31.671 31.514 0.157 RESID 96 (V): H 8.844 8.844 8.020 0.824 RESID 97 (A): N 122.999 122.999 123.360 -0.361 RESID 97 (A): HA 3.727 3.727 3.852 -0.125 RESID 97 (A): C 178.285 178.285 179.383 -1.098 RESID 97 (A): CA 55.999 55.999 54.880 1.119 RESID 97 (A): CB 14.195 14.195 18.161 -3.966 RESID 97 (A): H 7.568 7.568 8.441 -0.873 RESID 98 (R): N 116.176 116.176 116.816 -0.640 RESID 98 (R): HA 4.066 4.066 4.445 -0.379 RESID 98 (R): C 180.142 180.142 179.252 0.890 RESID 98 (R): CA 60.281 60.281 58.418 1.863 RESID 98 (R): CB 30.211 30.211 30.519 -0.308 RESID 98 (R): H 7.847 7.847 8.484 -0.637 RESID 99 (L): N 119.745 119.745 122.693 -2.948 RESID 99 (L): HA 4.033 4.033 4.097 -0.064 RESID 99 (L): C 178.949 178.949 178.058 0.891 RESID 99 (L): CA 58.336 58.336 57.736 0.600 RESID 99 (L): CB 41.822 41.822 42.188 -0.366 RESID 99 (L): H 8.458 8.458 7.726 0.732 RESID 100 (Y): N 117.730 117.730 117.147 0.583 RESID 100 (Y): HA 3.868 3.868 4.158 -0.290 RESID 100 (Y): C 178.607 178.607 177.886 0.721 RESID 100 (Y): CA 63.505 63.505 61.610 1.895 RESID 100 (Y): CB 38.070 38.070 37.858 0.211 RESID 100 (Y): H 8.941 8.941 8.856 0.085 RESID 101 (H): N 119.797 119.797 117.916 1.881 RESID 101 (H): HA 4.523 4.523 4.370 0.153 RESID 101 (H): C 176.559 176.559 175.812 0.747 RESID 101 (H): CA 61.166 61.166 58.583 2.583 RESID 101 (H): CB 31.451 31.451 29.533 1.918 RESID 101 (H): H 8.610 8.610 7.878 0.732 RESID 102 (L): N 118.531 118.531 117.617 0.914 RESID 102 (L): HA 3.805 3.805 4.036 -0.231 RESID 102 (L): C 179.429 179.429 178.468 0.961 RESID 102 (L): CA 57.882 57.882 55.609 2.273 RESID 102 (L): CB 42.020 42.020 42.094 -0.074 RESID 102 (L): H 7.335 7.335 7.394 -0.059 RESID 103 (L): N 117.525 117.525 120.690 -3.165 RESID 103 (L): HA 3.739 3.739 3.879 -0.140 RESID 103 (L): C 178.774 178.774 177.881 0.893 RESID 103 (L): CA 58.110 58.110 57.496 0.614 RESID 103 (L): CB 42.030 42.030 40.989 1.042 RESID 103 (L): H 8.465 8.465 7.594 0.871 RESID 104 (A): N 122.967 122.967 118.759 4.208 RESID 104 (A): HA 4.440 4.440 4.587 -0.147 RESID 104 (A): C 182.971 182.971 178.524 4.447 RESID 104 (A): CA 54.971 54.971 53.414 1.556 RESID 104 (A): CB 17.514 17.514 18.789 -1.275 RESID 104 (A): H 8.590 8.590 7.545 1.045 RESID 105 (E): N 122.966 122.966 117.516 5.450 RESID 105 (E): HA 4.002 4.002 4.352 -0.350 RESID 105 (E): C 178.604 178.604 177.095 1.509 RESID 105 (E): CA 59.395 59.395 57.282 2.113 RESID 105 (E): CB 29.794 29.794 29.652 0.142 RESID 105 (E): H 8.438 8.438 8.062 0.376 RESID 106 (E): N 115.233 115.233 117.094 -1.861 RESID 106 (E): HA 4.405 4.405 4.280 0.125 RESID 106 (E): C 174.792 174.792 176.212 -1.420 RESID 106 (E): CA 55.097 55.097 56.068 -0.971 RESID 106 (E): CB 28.976 28.976 29.334 -0.358 RESID 106 (E): H 7.407 7.407 7.410 -0.003 RESID 107 (K): N 113.470 113.470 113.198 0.272 RESID 107 (K): HA 4.061 4.061 4.004 0.057 RESID 107 (K): C 176.354 176.354 177.106 -0.752 RESID 107 (K): CA 57.158 57.158 56.872 0.286 RESID 107 (K): CB 28.274 28.274 29.323 -1.049 RESID 107 (K): H 8.007 8.007 7.774 0.233 RESID 108 (L): N 116.464 116.464 117.265 -0.801 RESID 108 (L): HA 4.365 4.365 4.249 0.116 RESID 108 (L): C 175.618 175.618 176.968 -1.350 RESID 108 (L): CA 55.105 55.105 56.362 -1.257 RESID 108 (L): CB 42.410 42.410 42.860 -0.450 RESID 108 (L): H 8.486 8.486 7.736 0.750 RESID 109 (C): N 112.678 112.678 116.703 -4.025 RESID 109 (C): HA 4.996 4.996 4.909 0.087 RESID 109 (C): CA 54.523 54.523 56.304 -1.781 RESID 109 (C): CB 28.860 28.860 30.113 -1.253 RESID 109 (C): H 7.456 7.456 7.440 0.016 RESID 110 (P): HA 4.560 4.560 4.547 0.013 RESID 110 (P): C 177.619 177.619 177.376 0.243 RESID 110 (P): CA 62.725 62.725 62.589 0.136 RESID 110 (P): CB 32.413 32.413 32.333 0.080 RESID 111 (A): N 126.794 126.794 121.691 5.103 RESID 111 (A): HA 3.971 3.971 4.195 -0.224 RESID 111 (A): C 179.200 179.200 178.507 0.693 RESID 111 (A): CA 55.301 55.301 53.925 1.376 RESID 111 (A): CB 17.909 17.909 18.365 -0.456 RESID 111 (A): H 8.966 8.966 8.523 0.443 RESID 112 (S): N 111.548 111.548 114.369 -2.821 RESID 112 (S): HA 4.265 4.265 4.121 0.144 RESID 112 (S): C 176.764 176.764 176.215 0.549 RESID 112 (S): CA 60.887 60.887 60.914 -0.027 RESID 112 (S): CB 61.877 61.877 62.486 -0.609 RESID 112 (S): H 8.382 8.382 8.366 0.016 RESID 113 (L): N 120.782 120.782 122.024 -1.242 RESID 113 (L): HA 4.196 4.196 4.264 -0.068 RESID 113 (L): C 179.317 179.317 178.066 1.251 RESID 113 (L): CA 57.368 57.368 56.393 0.975 RESID 113 (L): CB 42.376 42.376 41.110 1.266 RESID 113 (L): H 7.447 7.447 7.396 0.051 RESID 114 (R): N 119.705 119.705 119.809 -0.104 RESID 114 (R): HA 4.075 4.075 3.790 0.285 RESID 114 (R): C 177.762 177.762 178.171 -0.409 RESID 114 (R): CA 59.708 59.708 59.536 0.172 RESID 114 (R): CB 27.948 27.948 29.801 -1.853 RESID 114 (R): H 7.196 7.196 8.143 -0.947 RESID 115 (D): N 121.346 121.346 119.466 1.880 RESID 115 (D): HA 4.833 4.833 4.743 0.090 RESID 115 (D): C 178.631 178.631 178.155 0.476 RESID 115 (D): CA 58.149 58.149 56.937 1.212 RESID 115 (D): CB 39.862 39.862 40.866 -1.004 RESID 115 (D): H 7.857 7.857 7.714 0.143 RESID 116 (V): N 118.999 118.999 120.744 -1.745 RESID 116 (V): HA 3.805 3.805 3.906 -0.101 RESID 116 (V): C 178.229 178.229 178.272 -0.043 RESID 116 (V): CA 66.186 66.186 66.177 0.009 RESID 116 (V): CB 32.101 32.101 31.144 0.957 RESID 116 (V): H 8.106 8.106 7.542 0.564 RESID 117 (A): N 121.897 121.897 121.974 -0.077 RESID 117 (A): HA 3.823 3.823 3.983 -0.160 RESID 117 (A): C 181.836 181.836 179.520 2.316 RESID 117 (A): CA 55.590 55.590 54.787 0.803 RESID 117 (A): CB 18.080 18.080 18.119 -0.039 RESID 117 (A): H 8.166 8.166 8.451 -0.285 RESID 118 (Y): N 119.200 119.200 118.921 0.279 RESID 118 (Y): HA 3.993 3.993 3.984 0.009 RESID 118 (Y): C 178.365 178.365 178.548 -0.183 RESID 118 (Y): CA 65.149 65.149 60.735 4.414 RESID 118 (Y): CB 38.308 38.308 37.767 0.541 RESID 118 (Y): H 8.753 8.753 7.659 1.094 RESID 119 (Q): N 120.500 120.500 118.760 1.740 RESID 119 (Q): HA 3.979 3.979 3.865 0.114 RESID 119 (Q): C 179.265 179.265 178.316 0.949 RESID 119 (Q): CA 60.011 60.011 59.379 0.632 RESID 119 (Q): CB 28.352 28.352 28.534 -0.182 RESID 119 (Q): H 8.767 8.767 8.356 0.411 RESID 120 (E): N 119.710 119.710 119.221 0.489 RESID 120 (E): HA 4.239 4.239 3.961 0.278 RESID 120 (E): C 179.361 179.361 178.894 0.467 RESID 120 (E): CA 58.524 58.524 59.214 -0.690 RESID 120 (E): CB 29.108 29.108 29.222 -0.114 RESID 120 (E): H 8.468 8.468 7.926 0.542 RESID 121 (A): N 124.916 124.916 121.390 3.526 RESID 121 (A): HA 4.270 4.270 4.208 0.062 RESID 121 (A): C 178.468 178.468 178.859 -0.391 RESID 121 (A): CA 54.939 54.939 54.757 0.182 RESID 121 (A): CB 16.919 16.919 18.826 -1.907 RESID 121 (A): H 7.858 7.858 7.691 0.167 RESID 122 (V): N 119.263 119.263 118.049 1.214 RESID 122 (V): HA 3.269 3.269 3.652 -0.383 RESID 122 (V): C 178.487 178.487 177.801 0.686 RESID 122 (V): CA 67.130 67.130 65.027 2.103 RESID 122 (V): CB 31.467 31.467 30.765 0.702 RESID 122 (V): H 8.480 8.480 8.267 0.213 RESID 123 (R): N 121.580 121.580 120.327 1.253 RESID 123 (R): HA 3.949 3.949 4.348 -0.399 RESID 123 (R): C 179.253 179.253 178.332 0.921 RESID 123 (R): CA 60.050 60.050 57.608 2.442 RESID 123 (R): CB 30.044 30.044 28.947 1.097 RESID 123 (R): H 8.315 8.315 7.915 0.400 RESID 124 (T): N 117.270 117.270 116.949 0.321 RESID 124 (T): HA 3.842 3.842 4.018 -0.176 RESID 124 (T): C 177.007 177.007 176.958 0.049 RESID 124 (T): CA 67.265 67.265 66.182 1.083 RESID 124 (T): CB 68.514 68.514 68.605 -0.090 RESID 124 (T): H 8.245 8.245 7.588 0.657 RESID 125 (L): N 122.795 122.795 119.698 3.097 RESID 125 (L): HA 3.963 3.963 4.131 -0.168 RESID 125 (L): C 179.697 179.697 178.879 0.818 RESID 125 (L): CA 61.502 61.502 58.494 3.008 RESID 125 (L): CB 41.388 41.388 40.672 0.716 RESID 125 (L): H 8.559 8.559 7.750 0.809 RESID 126 (S): N 114.738 114.738 114.689 0.049 RESID 126 (S): HA 4.279 4.279 4.146 0.133 RESID 126 (S): C 178.291 178.291 176.110 2.181 RESID 126 (S): CA 61.747 61.747 60.972 0.775 RESID 126 (S): CB 62.745 62.745 63.062 -0.317 RESID 126 (S): H 8.730 8.730 8.036 0.694 RESID 127 (S): N 117.148 117.148 115.832 1.316 RESID 127 (S): HA 4.319 4.319 4.161 0.158 RESID 127 (S): C 174.474 174.474 176.724 -2.250 RESID 127 (S): CA 61.392 61.392 60.923 0.469 RESID 127 (S): CB 63.190 63.190 63.421 -0.231 RESID 127 (S): H 8.018 8.018 8.058 -0.040 RESID 128 (R): N 116.741 116.741 118.082 -1.341 RESID 128 (R): HA 4.769 4.769 4.244 0.525 RESID 128 (R): C 174.919 174.919 176.590 -1.671 RESID 128 (R): CA 54.534 54.534 56.665 -2.131 RESID 128 (R): CB 30.715 30.715 30.747 -0.032 RESID 128 (R): H 7.086 7.086 7.691 -0.605 RESID 129 (D): N 120.967 120.967 119.294 1.673 RESID 129 (D): HA 4.338 4.338 4.390 -0.052 RESID 129 (D): C 175.052 175.052 175.239 -0.187 RESID 129 (D): CA 55.105 55.105 55.183 -0.078 RESID 129 (D): CB 39.381 39.381 39.658 -0.277 RESID 129 (D): H 8.020 8.020 8.163 -0.143 RESID 130 (D): N 117.331 117.331 117.933 -0.602 RESID 130 (D): HA 4.494 4.494 4.370 0.124 RESID 130 (D): C 178.975 178.975 176.648 2.327 RESID 130 (D): CA 55.234 55.234 53.916 1.318 RESID 130 (D): CB 45.115 45.115 41.903 3.212 RESID 130 (D): H 7.825 7.825 8.165 -0.340 RESID 131 (H): N 127.457 127.457 116.079 11.378 RESID 131 (H): HA 4.625 4.625 4.510 0.115 RESID 131 (H): C 176.258 176.258 174.752 1.506 RESID 131 (H): CA 58.290 58.290 56.962 1.328 RESID 131 (H): CB 29.040 29.040 29.952 -0.912 RESID 131 (H): H 9.221 9.221 7.982 1.239 RESID 132 (R): N 120.735 120.735 117.545 3.190 RESID 132 (R): HA 4.618 4.618 4.673 -0.055 RESID 132 (R): C 175.687 175.687 176.998 -1.311 RESID 132 (R): CA 55.707 55.707 55.663 0.044 RESID 132 (R): CB 29.267 29.267 30.524 -1.257 RESID 132 (R): H 9.479 9.479 7.890 1.589 RESID 133 (L): N 120.131 120.131 122.872 -2.741 RESID 133 (L): HA 3.675 3.675 3.930 -0.256 RESID 133 (L): C 177.272 177.272 178.113 -0.841 RESID 133 (L): CA 58.704 58.704 58.796 -0.092 RESID 133 (L): CB 42.026 42.026 41.151 0.875 RESID 133 (L): H 7.660 7.660 7.221 0.439 RESID 134 (G): N 105.830 105.830 105.584 0.246 RESID 134 (G): C 176.033 176.033 175.842 0.191 RESID 134 (G): CA 47.300 47.300 47.308 -0.008 RESID 134 (G): H 8.645 8.645 8.816 -0.171 RESID 135 (E): N 123.418 123.418 119.044 4.374 RESID 135 (E): HA 4.162 4.162 4.169 -0.007 RESID 135 (E): C 179.586 179.586 177.600 1.986 RESID 135 (E): CA 59.062 59.062 58.325 0.737 RESID 135 (E): CB 29.711 29.711 29.473 0.238 RESID 135 (E): H 7.631 7.631 8.016 -0.385 RESID 136 (L): N 122.139 122.139 119.833 2.306 RESID 136 (L): HA 3.695 3.695 4.265 -0.570 RESID 136 (L): C 177.748 177.748 178.157 -0.409 RESID 136 (L): CA 57.835 57.835 56.952 0.883 RESID 136 (L): CB 39.188 39.188 41.926 -2.738 RESID 136 (L): H 7.799 7.799 7.822 -0.023 RESID 137 (Q): N 118.421 118.421 117.530 0.891 RESID 137 (Q): HA 3.669 3.669 3.806 -0.137 RESID 137 (Q): C 178.731 178.731 177.257 1.474 RESID 137 (Q): CA 60.022 60.022 58.120 1.902 RESID 137 (Q): CB 28.433 28.433 27.698 0.735 RESID 137 (Q): H 9.050 9.050 7.884 1.166 RESID 138 (D): N 119.712 119.712 115.284 4.428 RESID 138 (D): HA 4.324 4.324 4.536 -0.212 RESID 138 (D): C 177.749 177.749 176.791 0.958 RESID 138 (D): CA 57.530 57.530 54.954 2.576 RESID 138 (D): CB 40.716 40.716 40.776 -0.060 RESID 138 (D): H 7.968 7.968 7.624 0.344 RESID 139 (E): N 122.678 122.678 121.289 1.389 RESID 139 (E): HA 3.955 3.955 4.324 -0.369 RESID 139 (E): C 177.616 177.616 177.712 -0.096 RESID 139 (E): CA 59.675 59.675 58.302 1.373 RESID 139 (E): CB 31.055 31.055 30.754 0.301 RESID 139 (E): H 7.933 7.933 7.963 -0.030 RESID 140 (A): N 120.408 120.408 121.083 -0.675 RESID 140 (A): HA 2.521 2.521 2.359 0.162 RESID 140 (A): C 179.032 179.032 178.165 0.867 RESID 140 (A): CA 54.548 54.548 53.991 0.557 RESID 140 (A): CB 18.714 18.714 17.759 0.955 RESID 140 (A): H 8.873 8.873 8.327 0.546 RESID 141 (R): N 117.305 117.305 116.734 0.571 RESID 141 (R): HA 3.742 3.742 4.046 -0.304 RESID 141 (R): C 179.049 179.049 178.303 0.746 RESID 141 (R): CA 59.292 59.292 58.392 0.901 RESID 141 (R): CB 29.943 29.943 30.199 -0.256 RESID 141 (R): H 8.019 8.019 7.984 0.035 RESID 142 (N): N 116.961 116.961 117.051 -0.090 RESID 142 (N): HA 4.336 4.336 4.447 -0.111 RESID 142 (N): C 177.219 177.219 176.601 0.618 RESID 142 (N): CA 56.168 56.168 55.458 0.710 RESID 142 (N): CB 39.222 39.222 38.201 1.021 RESID 142 (N): H 7.723 7.723 7.763 -0.040 RESID 143 (R): N 116.318 116.318 118.445 -2.127 RESID 143 (R): HA 4.001 4.001 4.335 -0.334 RESID 143 (R): C 177.773 177.773 178.176 -0.403 RESID 143 (R): CA 57.554 57.554 57.502 0.052 RESID 143 (R): CB 31.080 31.080 30.395 0.685 RESID 143 (R): H 8.141 8.141 7.675 0.466 RESID 144 (C): N 112.833 112.833 116.855 -4.022 RESID 144 (C): HA 4.313 4.313 4.410 -0.097 RESID 144 (C): C 175.801 175.801 175.720 0.081 RESID 144 (C): CA 59.159 59.159 61.440 -2.281 RESID 144 (C): CB 28.555 28.555 27.872 0.683 RESID 144 (C): H 8.025 8.025 8.092 -0.067 RESID 145 (G): N 107.562 107.562 107.977 -0.415 RESID 145 (G): C 174.284 174.284 173.333 0.951 RESID 145 (G): CA 46.023 46.023 44.991 1.032 RESID 145 (G): H 7.594 7.594 7.938 -0.344 RESID 146 (W): N 117.830 117.830 121.007 -3.177 RESID 146 (W): HA 4.716 4.716 5.024 -0.308 RESID 146 (W): C 175.221 175.221 174.570 0.651 RESID 146 (W): CA 55.637 55.637 54.889 0.748 RESID 146 (W): CB 29.723 29.723 29.868 -0.145 RESID 146 (W): H 7.402 7.402 7.736 -0.334 RESID 147 (D): N 119.226 119.226 120.463 -1.237 RESID 147 (D): HA 4.523 4.523 4.563 -0.040 RESID 147 (D): C 175.947 175.947 175.414 0.533 RESID 147 (D): CA 54.157 54.157 52.944 1.213 RESID 147 (D): CB 40.484 40.484 39.639 0.846 RESID 147 (D): H 8.595 8.595 8.483 0.112 RESID 148 (I): N 121.747 121.747 119.714 2.033 RESID 148 (I): HA 3.683 3.683 3.340 0.343 RESID 148 (I): C 175.837 175.837 175.846 -0.009 RESID 148 (I): CA 61.348 61.348 61.569 -0.221 RESID 148 (I): CB 38.323 38.323 36.840 1.483 RESID 148 (I): H 7.697 7.697 6.963 0.734 RESID 149 (A): N 125.370 125.370 118.992 6.378 RESID 149 (A): HA 4.274 4.274 4.119 0.155 RESID 149 (A): C 177.665 177.665 178.075 -0.410 RESID 149 (A): CA 52.402 52.402 52.907 -0.505 RESID 149 (A): CB 19.439 19.439 18.837 0.602 RESID 149 (A): H 8.122 8.122 7.720 0.402 RESID 150 (G): N 107.255 107.255 105.809 1.446 RESID 150 (G): C 173.228 173.228 174.091 -0.863 RESID 150 (G): CA 44.969 44.969 44.627 0.342 RESID 150 (G): H 7.981 7.981 7.494 0.487 RESID 151 (D): N 121.130 121.130 121.016 0.114 RESID 151 (D): HA 4.789 4.789 4.584 0.205 RESID 151 (D): CA 52.113 52.113 53.589 -1.476 RESID 151 (D): CB 41.415 41.415 40.961 0.454 RESID 151 (D): H 8.130 8.130 7.938 0.192 RESID 152 (P): HA 4.353 4.353 4.421 -0.068 RESID 152 (P): C 177.633 177.633 176.980 0.653 RESID 152 (P): CA 63.980 63.980 63.321 0.659 RESID 152 (P): CB 31.921 31.921 32.568 -0.647 RESID 153 (G): N 108.092 108.092 107.999 0.093 RESID 153 (G): C 174.336 174.336 173.935 0.401 RESID 153 (G): CA 45.403 45.403 44.747 0.656 RESID 153 (G): H 8.498 8.498 8.105 0.393 RESID 154 (S): N 115.423 115.423 115.605 -0.182 RESID 154 (S): HA 4.420 4.420 4.577 -0.157 RESID 154 (S): C 174.223 174.223 172.632 1.591 RESID 154 (S): CA 58.449 58.449 58.796 -0.347 RESID 154 (S): CB 63.971 63.971 63.165 0.806 RESID 154 (S): H 7.939 7.939 8.074 -0.135 RESID 155 (I): N 122.386 122.386 121.111 1.275 RESID 155 (I): HA 4.156 4.156 4.477 -0.321 RESID 155 (I): C 175.269 175.269 175.001 0.268 RESID 155 (I): CA 61.377 61.377 61.479 -0.102 RESID 155 (I): CB 38.498 38.498 39.400 -0.902 RESID 155 (I): H 7.971 7.971 8.065 -0.094 N HA C CA CB H RESID 2 (A): 0.243 -0.042 0.444 0.351 -0.264 -0.097 RESID 3 (C): 3.345 -0.297 -0.774 0.859 -1.808 0.723 RESID 4 (T): 0.430 -0.133 0.333 -1.050 0.358 -1.313 RESID 5 (G): -0.141 ----- ----- -0.972 ----- 0.329 RESID 6 (P): ----- -0.318 0.037 1.073 -1.333 ----- RESID 7 (S): 5.003 0.139 -1.335 -0.124 1.096 0.654 RESID 8 (L): -3.860 -0.070 ----- 0.539 -1.286 0.792 RESID 9 (P): ----- -0.361 0.578 0.741 -0.404 ----- RESID 10 (S): -0.658 0.004 -0.079 0.932 -0.100 -0.327 RESID 11 (A): 3.541 -0.193 0.180 0.538 -0.771 0.323 RESID 12 (F): -1.872 -0.186 1.278 0.926 -0.524 0.067 RESID 13 (D): -0.753 -0.156 0.753 0.174 -0.618 -0.211 RESID 14 (I): 4.447 -0.154 1.967 1.764 -0.556 0.228 RESID 15 (L): -0.426 -0.187 -0.517 0.080 -0.185 0.254 RESID 16 (G): -1.609 ----- 0.514 0.464 ----- 0.413 RESID 17 (A): 0.300 -0.216 1.057 0.571 0.457 0.302 RESID 18 (A): -0.327 -0.452 1.371 1.282 -1.486 -0.377 RESID 19 (G): -1.463 ----- -0.136 -1.589 ----- -0.002 RESID 20 (Q): -2.063 -0.052 0.222 0.569 0.429 -0.113 RESID 21 (D): 1.031 -0.011 1.104 0.751 0.524 -0.156 RESID 22 (K): 2.051 0.036 0.201 -1.327 -1.085 0.073 RESID 23 (L): -0.927 -0.139 0.026 1.019 0.613 0.302 RESID 24 (L): 0.411 0.136 0.386 0.365 1.688 1.093 RESID 25 (Y): 1.034 0.202 0.247 -0.279 -0.323 -1.033 RESID 26 (L): 2.657 0.810 -1.019 0.210 1.014 1.146 RESID 27 (K): 0.870 -0.258 -2.204 0.665 0.194 0.366 RESID 28 (H): -2.004 -0.014 1.128 -0.094 0.553 -1.016 RESID 29 (K): 1.797 -0.411 0.295 0.932 0.300 0.604 RESID 30 (L): -4.505 0.276 -2.225 -0.994 0.723 0.190 RESID 31 (K): -0.746 -0.339 -1.201 -1.606 -0.017 -0.693 RESID 32 (T): -0.185 -0.070 ----- -0.559 0.032 -0.174 RESID 33 (P): ----- -0.267 0.349 0.873 -0.164 ----- RESID 34 (R): 0.785 0.058 ----- 0.116 2.381 0.066 RESID 35 (P): ----- -0.022 0.596 0.078 1.922 ----- RESID 36 (G): -2.756 ----- 0.340 1.423 ----- 0.209 RESID 37 (C): -1.071 0.229 0.062 -0.755 -0.746 -0.016 RESID 38 (Q): 0.728 -0.392 0.138 1.786 -1.471 0.388 RESID 39 (G): 1.837 ----- -0.628 -0.471 ----- 0.418 RESID 40 (Q): -0.802 -0.156 -0.870 -0.439 -0.018 -0.065 RESID 41 (D): -0.406 0.107 0.857 -0.590 -0.719 0.161 RESID 42 (L): 4.798 -0.004 -1.269 -0.110 -0.768 0.377 RESID 43 (L): -0.341 0.442 0.036 0.103 -1.064 0.024 RESID 44 (H): 0.328 -0.198 -0.929 2.421 -0.488 0.281 RESID 45 (A): -1.061 -0.202 0.071 1.038 -1.264 -0.412 RESID 46 (M): -0.173 0.251 0.296 2.290 2.003 0.470 RESID 47 (V): 1.155 -0.317 0.216 1.799 -0.640 0.579 RESID 48 (L): -2.436 -0.034 0.388 0.420 0.724 -0.238 RESID 49 (L): -1.023 -0.109 2.548 -0.366 -0.173 0.224 RESID 50 (K): 4.656 0.069 -0.014 -2.502 -0.294 0.442 RESID 51 (L): 4.937 -0.040 -1.163 -0.303 0.841 0.258 RESID 52 (G): 3.132 ----- 1.428 1.110 ----- -0.246 RESID 53 (Q): 3.955 -0.085 0.331 -0.189 -1.878 0.463 RESID 54 (E): -2.639 -0.344 1.326 1.946 0.826 -1.040 RESID 55 (T): 0.521 -0.090 0.154 0.341 -0.131 0.131 RESID 56 (E): 2.741 -0.339 1.719 1.627 -0.381 1.133 RESID 57 (A): -0.982 0.092 -0.237 0.261 0.620 0.713 RESID 58 (R): -0.340 -0.155 0.534 1.178 0.046 0.144 RESID 59 (I): 1.192 0.078 1.442 0.405 0.649 0.327 RESID 60 (S): 1.647 0.074 -0.278 0.506 -0.480 -0.242 RESID 61 (L): -1.482 -0.148 0.968 0.064 -0.553 0.223 RESID 62 (E): 4.987 -0.127 2.432 2.136 -0.765 0.017 RESID 63 (A): -0.556 -0.199 1.152 1.925 -1.193 -0.359 RESID 64 (L): -1.402 -0.057 0.667 0.194 0.988 -0.104 RESID 65 (K): -4.000 0.140 -2.290 -0.546 0.392 -1.541 RESID 66 (A): 2.800 0.127 -0.486 -0.505 -0.074 0.305 RESID 67 (D): 0.863 0.217 0.273 -1.281 2.879 0.605 RESID 68 (A): 1.657 -0.440 2.050 1.457 -0.018 0.209 RESID 69 (V): 0.483 -0.169 -0.448 0.945 -0.884 0.540 RESID 70 (A): 1.488 -0.223 1.103 0.508 0.547 -0.837 RESID 71 (R): 0.029 -0.107 0.629 1.532 0.589 0.326 RESID 72 (L): 2.031 -0.301 0.394 1.681 -0.066 -0.050 RESID 73 (V): 0.237 -0.515 0.176 0.326 0.294 -0.198 RESID 74 (A): -2.509 -0.301 0.808 -0.656 -0.552 0.718 RESID 75 (R): 1.456 0.193 0.143 0.229 1.167 0.085 RESID 76 (Q): -2.849 -0.081 1.841 -0.386 -0.798 0.407 RESID 77 (W): -2.841 0.150 -1.827 0.629 0.031 0.418 RESID 78 (A): -0.594 0.648 -1.553 -2.620 1.983 -0.171 RESID 79 (G): 0.729 ----- -0.539 1.319 ----- -0.375 RESID 80 (V): 3.491 -0.009 -1.436 0.681 0.107 0.305 RESID 81 (D): 8.246 -0.061 -0.009 0.354 1.387 -0.011 RESID 82 (S): 4.192 0.337 0.355 -1.341 2.477 0.040 RESID 83 (T): 8.283 0.344 -0.719 -1.798 0.299 0.141 RESID 84 (E): 2.670 -0.165 0.466 1.073 -0.270 0.248 RESID 85 (D): 3.844 0.054 ----- 1.033 -0.517 -0.029 RESID 86 (P): ----- -0.134 1.006 0.641 1.413 ----- RESID 87 (E): -2.841 -0.143 0.866 0.853 -0.767 0.085 RESID 88 (E): -0.573 0.159 ----- -0.874 -0.122 -0.150 RESID 89 (P): ----- 0.056 ----- 0.128 0.116 ----- RESID 90 (P): ----- -0.001 1.907 -0.201 -0.087 ----- RESID 91 (D): -0.497 0.039 0.421 0.006 -0.480 0.365 RESID 92 (V): -0.125 0.188 0.289 -0.458 0.087 0.370 RESID 93 (S): 3.989 -0.475 1.147 2.251 -1.732 0.756 RESID 94 (W): 2.785 0.129 0.335 -2.054 1.577 -0.637 RESID 95 (A): 3.435 -0.004 0.475 0.856 0.217 -0.496 RESID 96 (V): -1.721 -0.427 -0.316 1.761 0.157 0.824 RESID 97 (A): -0.361 -0.125 -1.098 1.119 -3.966 -0.873 RESID 98 (R): -0.640 -0.379 0.890 1.863 -0.308 -0.637 RESID 99 (L): -2.948 -0.064 0.891 0.600 -0.366 0.732 RESID 100 (Y): 0.583 -0.290 0.721 1.895 0.211 0.085 RESID 101 (H): 1.881 0.153 0.747 2.583 1.918 0.732 RESID 102 (L): 0.914 -0.231 0.961 2.273 -0.074 -0.059 RESID 103 (L): -3.165 -0.140 0.893 0.614 1.042 0.871 RESID 104 (A): 4.208 -0.147 4.447 1.556 -1.275 1.045 RESID 105 (E): 5.450 -0.350 1.509 2.113 0.142 0.376 RESID 106 (E): -1.861 0.125 -1.420 -0.971 -0.358 -0.003 RESID 107 (K): 0.272 0.057 -0.752 0.286 -1.049 0.233 RESID 108 (L): -0.801 0.116 -1.350 -1.257 -0.450 0.750 RESID 109 (C): -4.025 0.087 ----- -1.781 -1.253 0.016 RESID 110 (P): ----- 0.013 0.243 0.136 0.080 ----- RESID 111 (A): 5.103 -0.224 0.693 1.376 -0.456 0.443 RESID 112 (S): -2.821 0.144 0.549 -0.027 -0.609 0.016 RESID 113 (L): -1.242 -0.068 1.251 0.975 1.266 0.051 RESID 114 (R): -0.104 0.285 -0.409 0.172 -1.853 -0.947 RESID 115 (D): 1.880 0.090 0.476 1.212 -1.004 0.143 RESID 116 (V): -1.745 -0.101 -0.043 0.009 0.957 0.564 RESID 117 (A): -0.077 -0.160 2.316 0.803 -0.039 -0.285 RESID 118 (Y): 0.279 0.009 -0.183 4.414 0.541 1.094 RESID 119 (Q): 1.740 0.114 0.949 0.632 -0.182 0.411 RESID 120 (E): 0.489 0.278 0.467 -0.690 -0.114 0.542 RESID 121 (A): 3.526 0.062 -0.391 0.182 -1.907 0.167 RESID 122 (V): 1.214 -0.383 0.686 2.103 0.702 0.213 RESID 123 (R): 1.253 -0.399 0.921 2.442 1.097 0.400 RESID 124 (T): 0.321 -0.176 0.049 1.083 -0.090 0.657 RESID 125 (L): 3.097 -0.168 0.818 3.008 0.716 0.809 RESID 126 (S): 0.049 0.133 2.181 0.775 -0.317 0.694 RESID 127 (S): 1.316 0.158 -2.250 0.469 -0.231 -0.040 RESID 128 (R): -1.341 0.525 -1.671 -2.131 -0.032 -0.605 RESID 129 (D): 1.673 -0.052 -0.187 -0.078 -0.277 -0.143 RESID 130 (D): -0.602 0.124 2.327 1.318 3.212 -0.340 RESID 131 (H): 11.378 0.115 1.506 1.328 -0.912 1.239 RESID 132 (R): 3.190 -0.055 -1.311 0.044 -1.257 1.589 RESID 133 (L): -2.741 -0.256 -0.841 -0.092 0.875 0.439 RESID 134 (G): 0.246 ----- 0.191 -0.008 ----- -0.171 RESID 135 (E): 4.374 -0.007 1.986 0.737 0.238 -0.385 RESID 136 (L): 2.306 -0.570 -0.409 0.883 -2.738 -0.023 RESID 137 (Q): 0.891 -0.137 1.474 1.902 0.735 1.166 RESID 138 (D): 4.428 -0.212 0.958 2.576 -0.060 0.344 RESID 139 (E): 1.389 -0.369 -0.096 1.373 0.301 -0.030 RESID 140 (A): -0.675 0.162 0.867 0.557 0.955 0.546 RESID 141 (R): 0.571 -0.304 0.746 0.901 -0.256 0.035 RESID 142 (N): -0.090 -0.111 0.618 0.710 1.021 -0.040 RESID 143 (R): -2.127 -0.334 -0.403 0.052 0.685 0.466 RESID 144 (C): -4.022 -0.097 0.081 -2.281 0.683 -0.067 RESID 145 (G): -0.415 ----- 0.951 1.032 ----- -0.344 RESID 146 (W): -3.177 -0.308 0.651 0.748 -0.145 -0.334 RESID 147 (D): -1.237 -0.040 0.533 1.213 0.846 0.112 RESID 148 (I): 2.033 0.343 -0.009 -0.221 1.483 0.734 RESID 149 (A): 6.378 0.155 -0.410 -0.505 0.602 0.402 RESID 150 (G): 1.446 ----- -0.863 0.342 ----- 0.487 RESID 151 (D): 0.114 0.205 ----- -1.476 0.454 0.192 RESID 152 (P): ----- -0.068 0.653 0.659 -0.647 ----- RESID 153 (G): 0.093 ----- 0.401 0.656 ----- 0.393 RESID 154 (S): -0.182 -0.157 1.591 -0.347 0.806 -0.135 RESID 155 (I): 1.275 -0.321 0.268 -0.102 -0.902 -0.094 DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 146 Average Difference: -0.678 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 166 Average Difference: 0.036 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 146 Average Difference: -0.304 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 155 Average Difference: -0.449 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 144 Average Difference: -0.013 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 146 Average Difference: -0.153 +/- 0.509 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 121.306 1.272 RESID 1 (M): HA 4.438 4.438 4.543 -0.105 RESID 1 (M): C 175.498 175.498 175.725 -0.227 RESID 1 (M): CA 55.209 55.209 55.166 0.043 RESID 1 (M): CB 33.127 33.127 33.195 -0.068 RESID 1 (M): H 8.334 8.334 7.758 0.576 RESID 2 (A): N 125.676 125.676 122.846 2.830 RESID 2 (A): HA 4.321 4.321 4.249 0.072 RESID 2 (A): C 177.475 177.475 177.467 0.008 RESID 2 (A): CA 52.543 52.543 52.466 0.077 RESID 2 (A): CB 19.224 19.224 18.857 0.367 RESID 2 (A): H 8.413 8.413 7.906 0.507 RESID 3 (C): N 118.706 118.706 121.670 -2.964 RESID 3 (C): HA 4.582 4.582 4.661 -0.079 RESID 3 (C): C 174.779 174.779 173.674 1.105 RESID 3 (C): CA 58.348 58.348 58.525 -0.177 RESID 3 (C): CB 28.183 28.183 27.100 1.083 RESID 3 (C): H 8.396 8.396 8.693 -0.297 RESID 4 (T): N 115.763 115.763 115.253 0.510 RESID 4 (T): HA 4.377 4.377 4.467 -0.090 RESID 4 (T): C 174.653 174.653 173.345 1.308 RESID 4 (T): CA 61.719 61.719 62.234 -0.515 RESID 4 (T): CB 69.767 69.767 70.589 -0.822 RESID 4 (T): H 8.211 8.211 7.536 0.675 RESID 5 (G): N 110.808 110.808 110.658 0.150 RESID 5 (G): CA 44.433 44.433 44.186 0.247 RESID 5 (G): H 8.222 8.222 8.460 -0.238 RESID 6 (P): HA 4.189 4.189 4.512 -0.323 RESID 6 (P): C 175.723 175.723 175.962 -0.239 RESID 6 (P): CA 63.210 63.210 62.153 1.058 RESID 6 (P): CB 31.090 31.090 32.359 -1.269 RESID 7 (S): N 115.811 115.811 111.548 4.263 RESID 7 (S): HA 4.607 4.607 4.610 -0.003 RESID 7 (S): C 173.309 173.309 174.847 -1.538 RESID 7 (S): CA 57.647 57.647 57.407 0.239 RESID 7 (S): CB 65.566 65.566 65.600 -0.034 RESID 7 (S): H 8.078 8.078 7.804 0.274 RESID 8 (L): N 121.865 121.865 123.475 -1.610 RESID 8 (L): HA 4.303 4.303 4.483 -0.180 RESID 8 (L): CA 59.649 59.649 59.635 0.014 RESID 8 (L): CB 39.579 39.579 41.175 -1.596 RESID 8 (L): H 9.890 9.890 8.872 1.018 RESID 9 (P): HA 4.561 4.561 4.991 -0.430 RESID 9 (P): C 179.805 179.805 178.730 1.075 RESID 9 (P): CA 66.441 66.441 65.732 0.709 RESID 9 (P): CB 31.042 31.042 31.488 -0.446 RESID 10 (S): N 114.120 114.120 115.272 -1.152 RESID 10 (S): HA 4.356 4.356 4.298 0.058 RESID 10 (S): C 176.255 176.255 176.263 -0.008 RESID 10 (S): CA 62.273 62.273 62.248 0.025 RESID 10 (S): CB 62.789 62.789 63.002 -0.213 RESID 10 (S): H 7.984 7.984 8.457 -0.473 RESID 11 (A): N 126.630 126.630 122.697 3.933 RESID 11 (A): HA 3.749 3.749 3.892 -0.143 RESID 11 (A): C 179.178 179.178 179.380 -0.202 RESID 11 (A): CA 55.193 55.193 55.026 0.167 RESID 11 (A): CB 17.365 17.365 18.336 -0.971 RESID 11 (A): H 8.407 8.407 7.926 0.481 RESID 12 (F): N 116.698 116.698 118.290 -1.592 RESID 12 (F): HA 3.937 3.937 4.089 -0.152 RESID 12 (F): C 178.386 178.386 177.108 1.278 RESID 12 (F): CA 62.011 62.011 60.612 1.399 RESID 12 (F): CB 38.775 38.775 39.216 -0.441 RESID 12 (F): H 7.743 7.743 7.488 0.255 RESID 13 (D): N 119.884 119.884 121.237 -1.353 RESID 13 (D): HA 4.402 4.402 4.477 -0.075 RESID 13 (D): C 179.625 179.625 178.839 0.786 RESID 13 (D): CA 57.354 57.354 57.714 -0.360 RESID 13 (D): CB 40.257 40.257 41.167 -0.910 RESID 13 (D): H 7.914 7.914 8.550 -0.636 RESID 14 (I): N 123.303 123.303 120.087 3.216 RESID 14 (I): HA 3.640 3.640 3.770 -0.130 RESID 14 (I): C 179.123 179.123 176.950 2.173 RESID 14 (I): CA 65.438 65.438 63.767 1.671 RESID 14 (I): CB 37.466 37.466 37.820 -0.354 RESID 14 (I): H 8.115 8.115 8.233 -0.118 RESID 15 (L): N 118.621 118.621 119.205 -0.584 RESID 15 (L): HA 3.846 3.846 4.245 -0.399 RESID 15 (L): C 178.603 178.603 178.507 0.096 RESID 15 (L): CA 57.504 57.504 56.850 0.654 RESID 15 (L): CB 42.035 42.035 42.347 -0.312 RESID 15 (L): H 7.648 7.648 7.433 0.215 RESID 16 (G): N 103.419 103.419 106.568 -3.149 RESID 16 (G): C 175.087 175.087 174.774 0.313 RESID 16 (G): CA 46.778 46.778 45.783 0.995 RESID 16 (G): H 8.219 8.219 7.905 0.314 RESID 17 (A): N 121.895 121.895 121.560 0.335 RESID 17 (A): HA 4.381 4.381 4.595 -0.214 RESID 17 (A): C 178.051 178.051 176.871 1.180 RESID 17 (A): CA 52.239 52.239 51.526 0.713 RESID 17 (A): CB 18.869 18.869 18.572 0.297 RESID 17 (A): H 7.607 7.607 7.527 0.080 RESID 18 (A): N 121.318 121.318 123.296 -1.978 RESID 18 (A): HA 4.120 4.120 4.286 -0.166 RESID 18 (A): C 178.427 178.427 177.357 1.070 RESID 18 (A): CA 54.002 54.002 52.971 1.030 RESID 18 (A): CB 19.091 19.091 20.035 -0.944 RESID 18 (A): H 7.474 7.474 7.478 -0.004 RESID 19 (G): N 104.401 104.401 104.631 -0.230 RESID 19 (G): C 173.477 173.477 172.936 0.541 RESID 19 (G): CA 44.041 44.041 45.127 -1.087 RESID 19 (G): H 7.624 7.624 7.760 -0.136 RESID 20 (Q): N 120.141 120.141 122.771 -2.630 RESID 20 (Q): HA 3.810 3.810 3.907 -0.097 RESID 20 (Q): C 177.255 177.255 176.990 0.265 RESID 20 (Q): CA 60.028 60.028 59.791 0.236 RESID 20 (Q): CB 29.092 29.092 28.495 0.597 RESID 20 (Q): H 8.553 8.553 8.716 -0.163 RESID 21 (D): N 116.957 116.957 115.895 1.062 RESID 21 (D): HA 4.353 4.353 4.304 0.049 RESID 21 (D): C 179.392 179.392 178.278 1.114 RESID 21 (D): CA 57.833 57.833 57.232 0.601 RESID 21 (D): CB 39.786 39.786 39.642 0.144 RESID 21 (D): H 8.523 8.523 8.674 -0.151 RESID 22 (K): N 121.936 121.936 120.294 1.642 RESID 22 (K): HA 4.311 4.311 4.212 0.099 RESID 22 (K): C 178.862 178.862 178.906 -0.044 RESID 22 (K): CA 57.487 57.487 58.728 -1.241 RESID 22 (K): CB 30.907 30.907 31.954 -1.047 RESID 22 (K): H 8.155 8.155 8.114 0.041 RESID 23 (L): N 119.132 119.132 119.590 -0.458 RESID 23 (L): HA 4.001 4.001 4.066 -0.065 RESID 23 (L): C 178.787 178.787 178.406 0.381 RESID 23 (L): CA 58.360 58.360 57.475 0.885 RESID 23 (L): CB 41.243 41.243 41.134 0.109 RESID 23 (L): H 8.174 8.174 7.806 0.368 RESID 24 (L): N 120.186 120.186 119.412 0.774 RESID 24 (L): HA 3.930 3.930 3.703 0.227 RESID 24 (L): C 179.604 179.604 178.954 0.650 RESID 24 (L): CA 58.249 58.249 58.200 0.049 RESID 24 (L): CB 41.648 41.648 41.218 0.430 RESID 24 (L): H 8.628 8.628 7.426 1.202 RESID 25 (Y): N 121.109 121.109 119.574 1.535 RESID 25 (Y): HA 4.420 4.420 4.135 0.285 RESID 25 (Y): C 178.204 178.204 177.684 0.520 RESID 25 (Y): CA 60.727 60.727 61.090 -0.363 RESID 25 (Y): CB 37.439 37.439 37.863 -0.424 RESID 25 (Y): H 7.720 7.720 8.631 -0.911 RESID 26 (L): N 121.381 121.381 118.629 2.752 RESID 26 (L): HA 3.722 3.722 2.905 0.817 RESID 26 (L): C 177.963 177.963 178.911 -0.948 RESID 26 (L): CA 57.609 57.609 57.539 0.070 RESID 26 (L): CB 42.090 42.090 41.255 0.835 RESID 26 (L): H 8.533 8.533 7.483 1.050 RESID 27 (K): N 120.589 120.589 119.315 1.274 RESID 27 (K): HA 3.648 3.648 3.729 -0.081 RESID 27 (K): C 176.817 176.817 178.827 -2.010 RESID 27 (K): CA 59.880 59.880 59.459 0.421 RESID 27 (K): CB 32.131 32.131 32.086 0.045 RESID 27 (K): H 8.695 8.695 8.364 0.331 RESID 28 (H): N 113.296 113.296 115.129 -1.833 RESID 28 (H): HA 4.396 4.396 4.320 0.076 RESID 28 (H): C 177.753 177.753 177.020 0.733 RESID 28 (H): CA 58.518 58.518 58.874 -0.356 RESID 28 (H): CB 30.131 30.131 29.526 0.605 RESID 28 (H): H 7.097 7.097 8.274 -1.177 RESID 29 (K): N 120.962 120.962 118.755 2.207 RESID 29 (K): HA 3.833 3.833 4.225 -0.392 RESID 29 (K): C 178.988 178.988 178.928 0.060 RESID 29 (K): CA 59.001 59.001 57.838 1.163 RESID 29 (K): CB 33.765 33.765 33.054 0.711 RESID 29 (K): H 8.326 8.326 7.837 0.489 RESID 30 (L): N 113.735 113.735 119.268 -5.533 RESID 30 (L): HA 4.148 4.148 4.078 0.070 RESID 30 (L): C 175.849 175.849 177.807 -1.958 RESID 30 (L): CA 55.251 55.251 55.949 -0.698 RESID 30 (L): CB 41.460 41.460 41.298 0.162 RESID 30 (L): H 8.390 8.390 8.086 0.304 RESID 31 (K): N 116.451 116.451 116.791 -0.340 RESID 31 (K): HA 3.640 3.640 3.875 -0.235 RESID 31 (K): C 176.422 176.422 177.270 -0.848 RESID 31 (K): CA 56.562 56.562 58.160 -1.598 RESID 31 (K): CB 32.147 32.147 32.243 -0.096 RESID 31 (K): H 6.864 6.864 7.958 -1.094 RESID 32 (T): N 116.245 116.245 115.902 0.343 RESID 32 (T): HA 4.492 4.492 4.624 -0.132 RESID 32 (T): CA 59.774 59.774 59.763 0.011 RESID 32 (T): CB 69.772 69.772 70.135 -0.363 RESID 32 (T): H 7.208 7.208 7.299 -0.091 RESID 33 (P): HA 4.228 4.228 4.676 -0.448 RESID 33 (P): C 176.358 176.358 176.044 0.314 RESID 33 (P): CA 63.381 63.381 62.339 1.042 RESID 33 (P): CB 32.235 32.235 32.365 -0.130 RESID 34 (R): N 123.301 123.301 120.919 2.382 RESID 34 (R): HA 4.740 4.740 4.673 0.067 RESID 34 (R): CA 53.276 53.276 52.421 0.855 RESID 34 (R): CB 32.121 32.121 28.900 3.221 RESID 34 (R): H 8.454 8.454 8.443 0.011 RESID 35 (P): HA 4.337 4.337 4.428 -0.091 RESID 35 (P): C 177.915 177.915 177.199 0.716 RESID 35 (P): CA 63.486 63.486 63.457 0.029 RESID 35 (P): CB 31.830 31.830 30.105 1.725 RESID 36 (G): N 110.579 110.579 113.189 -2.610 RESID 36 (G): C 174.396 174.396 174.149 0.247 RESID 36 (G): CA 45.990 45.990 44.572 1.418 RESID 36 (G): H 8.818 8.818 8.505 0.313 RESID 37 (C): N 118.222 118.222 121.409 -3.187 RESID 37 (C): HA 4.696 4.696 4.406 0.290 RESID 37 (C): C 174.123 174.123 173.839 0.284 RESID 37 (C): CA 58.205 58.205 60.627 -2.422 RESID 37 (C): CB 27.965 27.965 28.115 -0.150 RESID 37 (C): H 7.714 7.714 7.871 -0.157 RESID 38 (Q): N 123.427 123.427 123.619 -0.192 RESID 38 (Q): HA 4.305 4.305 4.526 -0.221 RESID 38 (Q): C 176.276 176.276 176.112 0.164 RESID 38 (Q): CA 57.749 57.749 55.604 2.145 RESID 38 (Q): CB 28.685 28.685 29.856 -1.171 RESID 38 (Q): H 8.822 8.822 8.510 0.312 RESID 39 (G): N 109.239 109.239 107.641 1.598 RESID 39 (G): C 174.870 174.870 175.339 -0.469 RESID 39 (G): CA 45.151 45.151 45.695 -0.544 RESID 39 (G): H 8.804 8.804 8.531 0.273 RESID 40 (Q): N 119.686 119.686 120.702 -1.016 RESID 40 (Q): HA 3.808 3.808 4.029 -0.221 RESID 40 (Q): C 176.371 176.371 177.042 -0.671 RESID 40 (Q): CA 59.556 59.556 59.858 -0.302 RESID 40 (Q): CB 28.727 28.727 28.710 0.017 RESID 40 (Q): H 8.393 8.393 8.303 0.090 RESID 41 (D): N 118.745 118.745 120.011 -1.266 RESID 41 (D): HA 4.423 4.423 4.312 0.111 RESID 41 (D): C 178.998 178.998 178.397 0.601 RESID 41 (D): CA 56.380 56.380 57.310 -0.930 RESID 41 (D): CB 39.338 39.338 40.052 -0.714 RESID 41 (D): H 8.378 8.378 8.586 -0.208 RESID 42 (L): N 124.709 124.709 119.242 5.467 RESID 42 (L): HA 3.943 3.943 4.046 -0.103 RESID 42 (L): C 177.927 177.927 178.674 -0.747 RESID 42 (L): CA 57.422 57.422 57.877 -0.455 RESID 42 (L): CB 41.248 41.248 41.972 -0.724 RESID 42 (L): H 8.112 8.112 7.829 0.283 RESID 43 (L): N 118.567 118.567 120.295 -1.728 RESID 43 (L): HA 4.106 4.106 3.723 0.383 RESID 43 (L): C 178.079 178.079 178.059 0.020 RESID 43 (L): CA 57.399 57.399 57.025 0.374 RESID 43 (L): CB 40.594 40.594 41.289 -0.695 RESID 43 (L): H 8.000 8.000 7.608 0.392 RESID 44 (H): N 118.301 118.301 117.715 0.586 RESID 44 (H): HA 3.696 3.696 3.949 -0.253 RESID 44 (H): C 175.892 175.892 176.586 -0.694 RESID 44 (H): CA 61.411 61.411 58.604 2.807 RESID 44 (H): CB 29.643 29.643 30.197 -0.554 RESID 44 (H): H 8.680 8.680 8.666 0.014 RESID 45 (A): N 119.693 119.693 119.136 0.557 RESID 45 (A): HA 3.833 3.833 4.204 -0.371 RESID 45 (A): C 179.114 179.114 178.139 0.975 RESID 45 (A): CA 55.773 55.773 53.894 1.879 RESID 45 (A): CB 17.386 17.386 18.927 -1.541 RESID 45 (A): H 7.446 7.446 7.805 -0.359 RESID 46 (M): N 116.005 116.005 116.399 -0.394 RESID 46 (M): HA 3.775 3.775 4.100 -0.325 RESID 46 (M): C 177.728 177.728 176.930 0.798 RESID 46 (M): CA 60.106 60.106 57.218 2.888 RESID 46 (M): CB 33.824 33.824 32.286 1.538 RESID 46 (M): H 7.864 7.864 7.445 0.419 RESID 47 (V): N 121.171 121.171 120.631 0.540 RESID 47 (V): HA 3.244 3.244 3.529 -0.285 RESID 47 (V): C 177.376 177.376 177.417 -0.041 RESID 47 (V): CA 67.275 67.275 65.524 1.751 RESID 47 (V): CB 31.207 31.207 31.373 -0.166 RESID 47 (V): H 8.403 8.403 8.333 0.070 RESID 48 (L): N 117.798 117.798 119.365 -1.567 RESID 48 (L): HA 3.748 3.748 3.910 -0.162 RESID 48 (L): C 179.538 179.538 179.342 0.196 RESID 48 (L): CA 58.339 58.339 57.930 0.409 RESID 48 (L): CB 41.153 41.153 40.463 0.690 RESID 48 (L): H 7.823 7.823 7.330 0.493 RESID 49 (L): N 118.085 118.085 118.395 -0.310 RESID 49 (L): HA 3.819 3.819 3.902 -0.083 RESID 49 (L): C 181.440 181.440 178.916 2.524 RESID 49 (L): CA 58.306 58.306 58.246 0.060 RESID 49 (L): CB 41.133 41.133 40.997 0.136 RESID 49 (L): H 7.844 7.844 7.970 -0.126 RESID 50 (K): N 120.240 120.240 115.449 4.791 RESID 50 (K): HA 4.165 4.165 4.110 0.055 RESID 50 (K): C 178.310 178.310 178.398 -0.088 RESID 50 (K): CA 56.179 56.179 58.677 -2.498 RESID 50 (K): CB 31.135 31.135 31.505 -0.370 RESID 50 (K): H 8.125 8.125 7.696 0.429 RESID 51 (L): N 120.032 120.032 115.393 4.639 RESID 51 (L): HA 4.311 4.311 4.328 -0.017 RESID 51 (L): C 177.207 177.207 178.385 -1.178 RESID 51 (L): CA 55.371 55.371 55.841 -0.470 RESID 51 (L): CB 43.630 43.630 42.719 0.911 RESID 51 (L): H 8.025 8.025 7.875 0.150 RESID 52 (G): N 108.071 108.071 104.864 3.207 RESID 52 (G): C 175.160 175.160 173.783 1.377 RESID 52 (G): CA 45.674 45.674 44.559 1.115 RESID 52 (G): H 7.900 7.900 8.222 -0.322 RESID 53 (Q): N 122.790 122.790 119.051 3.739 RESID 53 (Q): HA 4.612 4.612 4.682 -0.070 RESID 53 (Q): C 175.887 175.887 175.505 0.382 RESID 53 (Q): CA 54.062 54.062 54.198 -0.136 RESID 53 (Q): CB 26.062 26.062 27.726 -1.664 RESID 53 (Q): H 8.073 8.073 7.595 0.478 RESID 54 (E): N 120.601 120.601 123.220 -2.619 RESID 54 (E): HA 3.725 3.725 4.056 -0.331 RESID 54 (E): C 178.242 178.242 176.907 1.335 RESID 54 (E): CA 60.753 60.753 58.970 1.783 RESID 54 (E): CB 30.072 30.072 29.236 0.836 RESID 54 (E): H 7.753 7.753 8.763 -1.010 RESID 55 (T): N 116.391 116.391 115.702 0.689 RESID 55 (T): HA 3.871 3.871 3.964 -0.093 RESID 55 (T): C 176.644 176.644 176.816 -0.172 RESID 55 (T): CA 67.028 67.028 66.640 0.388 RESID 55 (T): CB 68.161 68.161 68.452 -0.291 RESID 55 (T): H 8.517 8.517 8.492 0.025 RESID 56 (E): N 121.830 121.830 119.405 2.425 RESID 56 (E): HA 3.943 3.943 4.259 -0.316 RESID 56 (E): C 179.578 179.578 177.826 1.752 RESID 56 (E): CA 60.068 60.068 58.863 1.205 RESID 56 (E): CB 29.322 29.322 29.314 0.008 RESID 56 (E): H 8.589 8.589 7.487 1.102 RESID 57 (A): N 122.430 122.430 123.250 -0.820 RESID 57 (A): HA 3.902 3.902 3.876 0.026 RESID 57 (A): C 179.389 179.389 180.144 -0.755 RESID 57 (A): CA 55.469 55.469 54.794 0.676 RESID 57 (A): CB 18.854 18.854 18.405 0.449 RESID 57 (A): H 8.625 8.625 7.705 0.920 RESID 58 (R): N 117.333 117.333 117.183 0.150 RESID 58 (R): HA 3.838 3.838 3.957 -0.119 RESID 58 (R): C 179.304 179.304 178.662 0.642 RESID 58 (R): CA 60.822 60.822 59.444 1.378 RESID 58 (R): CB 30.058 30.058 30.017 0.041 RESID 58 (R): H 8.465 8.465 8.304 0.161 RESID 59 (I): N 121.120 121.120 120.213 0.907 RESID 59 (I): HA 3.761 3.761 3.677 0.084 RESID 59 (I): C 179.389 179.389 177.593 1.796 RESID 59 (I): CA 65.223 65.223 64.737 0.486 RESID 59 (I): CB 38.301 38.301 37.767 0.534 RESID 59 (I): H 7.746 7.746 7.946 -0.200 RESID 60 (S): N 117.548 117.548 115.704 1.844 RESID 60 (S): HA 4.252 4.252 4.137 0.115 RESID 60 (S): C 177.179 177.179 177.184 -0.005 RESID 60 (S): CA 62.616 62.616 61.538 1.078 RESID 60 (S): CB 62.765 62.765 62.583 0.182 RESID 60 (S): H 8.008 8.008 8.087 -0.079 RESID 61 (L): N 120.438 120.438 123.657 -3.219 RESID 61 (L): HA 3.933 3.933 3.962 -0.029 RESID 61 (L): C 180.019 180.019 179.241 0.778 RESID 61 (L): CA 57.927 57.927 58.110 -0.183 RESID 61 (L): CB 41.239 41.239 41.615 -0.376 RESID 61 (L): H 8.687 8.687 8.285 0.402 RESID 62 (E): N 123.559 123.559 118.619 4.940 RESID 62 (E): HA 4.077 4.077 4.023 0.054 RESID 62 (E): C 179.190 179.190 177.341 1.849 RESID 62 (E): CA 59.308 59.308 58.023 1.285 RESID 62 (E): CB 28.857 28.857 29.189 -0.332 RESID 62 (E): H 8.303 8.303 8.218 0.085 RESID 63 (A): N 120.247 120.247 119.962 0.285 RESID 63 (A): HA 4.258 4.258 4.338 -0.080 RESID 63 (A): C 178.930 178.930 178.173 0.757 RESID 63 (A): CA 54.035 54.035 52.738 1.297 RESID 63 (A): CB 17.903 17.903 18.893 -0.990 RESID 63 (A): H 7.264 7.264 7.768 -0.504 RESID 64 (L): N 117.882 117.882 119.117 -1.235 RESID 64 (L): HA 4.501 4.501 4.552 -0.051 RESID 64 (L): C 177.475 177.475 176.726 0.749 RESID 64 (L): CA 53.929 53.929 53.646 0.283 RESID 64 (L): CB 42.710 42.710 41.117 1.593 RESID 64 (L): H 7.214 7.214 7.867 -0.653 RESID 65 (K): N 117.238 117.238 121.122 -3.884 RESID 65 (K): HA 4.016 4.016 3.909 0.107 RESID 65 (K): C 175.742 175.742 177.311 -1.569 RESID 65 (K): CA 59.157 59.157 59.498 -0.341 RESID 65 (K): CB 32.395 32.395 32.040 0.355 RESID 65 (K): H 6.972 6.972 8.249 -1.277 RESID 66 (A): N 123.105 123.105 120.381 2.724 RESID 66 (A): HA 4.198 4.198 4.457 -0.259 RESID 66 (A): C 177.322 177.322 176.407 0.915 RESID 66 (A): CA 53.609 53.609 51.583 2.026 RESID 66 (A): CB 18.409 18.409 18.261 0.148 RESID 66 (A): H 8.442 8.442 7.910 0.532 RESID 67 (D): N 119.782 119.782 117.933 1.849 RESID 67 (D): HA 4.700 4.700 4.703 -0.003 RESID 67 (D): C 176.206 176.206 174.445 1.761 RESID 67 (D): CA 53.116 53.116 53.848 -0.732 RESID 67 (D): CB 42.974 42.974 44.651 -1.677 RESID 67 (D): H 8.447 8.447 7.710 0.737 RESID 68 (A): N 128.893 128.893 126.651 2.242 RESID 68 (A): HA 3.867 3.867 4.200 -0.333 RESID 68 (A): C 180.524 180.524 178.739 1.785 RESID 68 (A): CA 55.476 55.476 54.167 1.309 RESID 68 (A): CB 19.226 19.226 19.789 -0.563 RESID 68 (A): H 9.029 9.029 8.279 0.750 RESID 69 (V): N 119.037 119.037 118.508 0.529 RESID 69 (V): HA 3.583 3.583 3.636 -0.053 RESID 69 (V): C 177.398 177.398 177.581 -0.183 RESID 69 (V): CA 66.563 66.563 66.074 0.489 RESID 69 (V): CB 30.320 30.320 30.672 -0.352 RESID 69 (V): H 8.557 8.557 7.877 0.680 RESID 70 (A): N 123.436 123.436 121.607 1.829 RESID 70 (A): HA 3.816 3.816 4.056 -0.240 RESID 70 (A): C 180.426 180.426 179.198 1.228 RESID 70 (A): CA 55.556 55.556 55.051 0.505 RESID 70 (A): CB 19.095 19.095 18.642 0.453 RESID 70 (A): H 7.712 7.712 8.385 -0.673 RESID 71 (R): N 116.298 116.298 117.452 -1.154 RESID 71 (R): HA 3.967 3.967 4.174 -0.207 RESID 71 (R): C 178.852 178.852 177.884 0.968 RESID 71 (R): CA 60.411 60.411 58.442 1.969 RESID 71 (R): CB 30.737 30.737 29.956 0.781 RESID 71 (R): H 8.006 8.006 7.585 0.421 RESID 72 (L): N 122.591 122.591 119.120 3.471 RESID 72 (L): HA 4.123 4.123 4.493 -0.370 RESID 72 (L): C 178.295 178.295 176.818 1.477 RESID 72 (L): CA 58.526 58.526 57.225 1.301 RESID 72 (L): CB 41.697 41.697 42.498 -0.801 RESID 72 (L): H 7.542 7.542 8.237 -0.695 RESID 73 (V): N 119.763 119.763 119.318 0.445 RESID 73 (V): HA 3.763 3.763 4.503 -0.740 RESID 73 (V): C 177.988 177.988 177.254 0.734 RESID 73 (V): CA 66.594 66.594 64.335 2.259 RESID 73 (V): CB 31.293 31.293 31.028 0.265 RESID 73 (V): H 8.282 8.282 8.004 0.278 RESID 74 (A): N 121.123 121.123 123.336 -2.213 RESID 74 (A): HA 4.019 4.019 4.326 -0.307 RESID 74 (A): C 179.379 179.379 178.531 0.848 RESID 74 (A): CA 54.682 54.682 55.098 -0.416 RESID 74 (A): CB 18.052 18.052 18.814 -0.762 RESID 74 (A): H 8.389 8.389 7.706 0.683 RESID 75 (R): N 117.746 117.746 114.866 2.880 RESID 75 (R): HA 4.388 4.388 4.450 -0.062 RESID 75 (R): C 178.501 178.501 177.909 0.592 RESID 75 (R): CA 58.518 58.518 57.544 0.974 RESID 75 (R): CB 30.896 30.896 30.005 0.891 RESID 75 (R): H 8.060 8.060 8.285 -0.225 RESID 76 (Q): N 116.893 116.893 120.516 -3.623 RESID 76 (Q): HA 3.936 3.936 4.073 -0.137 RESID 76 (Q): C 177.929 177.929 175.844 2.085 RESID 76 (Q): CA 58.122 58.122 58.329 -0.207 RESID 76 (Q): CB 28.429 28.429 28.863 -0.434 RESID 76 (Q): H 8.446 8.446 7.932 0.514 RESID 77 (W): N 115.089 115.089 118.597 -3.508 RESID 77 (W): HA 4.859 4.859 4.693 0.166 RESID 77 (W): C 175.976 175.976 178.132 -2.156 RESID 77 (W): CA 59.383 59.383 58.799 0.584 RESID 77 (W): CB 30.977 30.977 30.711 0.266 RESID 77 (W): H 8.239 8.239 7.844 0.395 RESID 78 (A): N 119.710 119.710 119.994 -0.284 RESID 78 (A): HA 4.813 4.813 4.222 0.591 RESID 78 (A): C 177.056 177.056 178.550 -1.494 RESID 78 (A): CA 51.042 51.042 53.755 -2.713 RESID 78 (A): CB 20.809 20.809 19.130 1.679 RESID 78 (A): H 7.568 7.568 7.687 -0.119 RESID 79 (G): N 107.532 107.532 108.230 -0.698 RESID 79 (G): C 174.552 174.552 175.277 -0.725 RESID 79 (G): CA 46.759 46.759 45.043 1.716 RESID 79 (G): H 7.916 7.916 8.045 -0.129 RESID 80 (V): N 120.012 120.012 117.902 2.110 RESID 80 (V): HA 3.936 3.936 4.029 -0.093 RESID 80 (V): C 175.293 175.293 175.951 -0.658 RESID 80 (V): CA 62.394 62.394 62.712 -0.318 RESID 80 (V): CB 32.028 32.028 31.858 0.170 RESID 80 (V): H 7.596 7.596 7.773 -0.177 RESID 81 (D): N 126.465 126.465 118.300 8.165 RESID 81 (D): HA 4.601 4.601 4.773 -0.172 RESID 81 (D): C 175.900 175.900 175.777 0.123 RESID 81 (D): CA 54.275 54.275 53.728 0.547 RESID 81 (D): CB 41.197 41.197 40.288 0.909 RESID 81 (D): H 8.430 8.430 8.357 0.073 RESID 82 (S): N 115.688 115.688 113.480 2.208 RESID 82 (S): HA 4.527 4.527 4.231 0.296 RESID 82 (S): C 174.749 174.749 174.715 0.034 RESID 82 (S): CA 57.813 57.813 59.062 -1.249 RESID 82 (S): CB 64.274 64.274 62.244 2.030 RESID 82 (S): H 8.120 8.120 8.146 -0.026 RESID 83 (T): N 115.318 115.318 107.197 8.121 RESID 83 (T): HA 4.313 4.313 4.004 0.309 RESID 83 (T): C 174.525 174.525 175.237 -0.712 RESID 83 (T): CA 62.125 62.125 64.008 -1.883 RESID 83 (T): CB 69.400 69.400 68.935 0.465 RESID 83 (T): H 8.296 8.296 8.254 0.042 RESID 84 (E): N 122.674 122.674 121.210 1.464 RESID 84 (E): HA 4.223 4.223 4.455 -0.232 RESID 84 (E): C 175.704 175.704 175.063 0.641 RESID 84 (E): CA 56.278 56.278 54.925 1.353 RESID 84 (E): CB 30.509 30.509 30.695 -0.186 RESID 84 (E): H 8.292 8.292 7.919 0.373 RESID 85 (D): N 123.022 123.022 119.139 3.883 RESID 85 (D): HA 4.831 4.831 5.004 -0.173 RESID 85 (D): CA 52.701 52.701 51.846 0.855 RESID 85 (D): CB 40.972 40.972 40.686 0.286 RESID 85 (D): H 8.369 8.369 8.335 0.034 RESID 86 (P): HA 4.387 4.387 4.502 -0.115 RESID 86 (P): C 176.488 176.488 175.478 1.010 RESID 86 (P): CA 63.408 63.408 63.041 0.367 RESID 86 (P): CB 32.010 32.010 30.307 1.703 RESID 87 (E): N 119.923 119.923 121.910 -1.987 RESID 87 (E): HA 4.316 4.316 4.485 -0.169 RESID 87 (E): C 175.945 175.945 175.229 0.716 RESID 87 (E): CA 55.748 55.748 55.156 0.593 RESID 87 (E): CB 31.103 31.103 31.371 -0.268 RESID 87 (E): H 8.147 8.147 8.148 -0.001 RESID 88 (E): N 123.715 123.715 124.239 -0.524 RESID 88 (E): HA 4.524 4.524 4.348 0.176 RESID 88 (E): CA 54.394 54.394 55.484 -1.090 RESID 88 (E): CB 29.796 29.796 30.051 -0.255 RESID 88 (E): H 8.535 8.535 8.651 -0.116 RESID 89 (P): HA 4.673 4.673 4.654 0.019 RESID 89 (P): CA 61.531 61.531 61.555 -0.024 RESID 89 (P): CB 31.575 31.575 31.309 0.266 RESID 90 (P): HA 4.475 4.475 4.423 0.052 RESID 90 (P): C 178.075 178.075 176.422 1.653 RESID 90 (P): CA 64.211 64.211 64.578 -0.367 RESID 90 (P): CB 31.963 31.963 31.930 0.033 RESID 91 (D): N 117.462 117.462 117.953 -0.491 RESID 91 (D): HA 5.047 5.047 4.967 0.080 RESID 91 (D): C 177.630 177.630 177.282 0.348 RESID 91 (D): CA 54.012 54.012 53.278 0.734 RESID 91 (D): CB 40.281 40.281 39.862 0.419 RESID 91 (D): H 8.698 8.698 8.437 0.261 RESID 92 (V): N 121.506 121.506 121.676 -0.170 RESID 92 (V): HA 4.002 4.002 3.697 0.305 RESID 92 (V): C 175.925 175.925 176.576 -0.651 RESID 92 (V): CA 65.261 65.261 67.370 -2.108 RESID 92 (V): CB 32.046 32.046 31.925 0.121 RESID 92 (V): H 7.871 7.871 7.348 0.523 RESID 93 (S): N 116.700 116.700 115.301 1.399 RESID 93 (S): HA 3.991 3.991 4.329 -0.338 RESID 93 (S): C 177.348 177.348 176.499 0.849 RESID 93 (S): CA 62.476 62.476 61.266 1.210 RESID 93 (S): CB 61.943 61.943 62.816 -0.873 RESID 93 (S): H 9.011 9.011 8.499 0.512 RESID 94 (W): N 127.970 127.970 124.219 3.751 RESID 94 (W): HA 4.407 4.407 4.222 0.185 RESID 94 (W): C 177.839 177.839 177.893 -0.054 RESID 94 (W): CA 58.506 58.506 60.719 -2.213 RESID 94 (W): CB 29.988 29.988 28.253 1.735 RESID 94 (W): H 7.721 7.721 8.406 -0.685 RESID 95 (A): N 122.881 122.881 120.253 2.628 RESID 95 (A): HA 3.990 3.990 3.869 0.121 RESID 95 (A): C 180.183 180.183 179.678 0.505 RESID 95 (A): CA 55.911 55.911 55.347 0.564 RESID 95 (A): CB 18.651 18.651 18.093 0.558 RESID 95 (A): H 8.205 8.205 8.449 -0.244 RESID 96 (V): N 117.023 117.023 119.001 -1.978 RESID 96 (V): HA 3.416 3.416 3.652 -0.236 RESID 96 (V): C 177.239 177.239 178.017 -0.778 RESID 96 (V): CA 67.338 67.338 66.857 0.481 RESID 96 (V): CB 31.671 31.671 31.318 0.353 RESID 96 (V): H 8.844 8.844 7.397 1.447 RESID 97 (A): N 122.999 122.999 121.447 1.552 RESID 97 (A): HA 3.727 3.727 3.857 -0.130 RESID 97 (A): C 178.285 178.285 179.478 -1.193 RESID 97 (A): CA 55.999 55.999 54.727 1.272 RESID 97 (A): CB 14.195 14.195 18.084 -3.889 RESID 97 (A): H 7.568 7.568 8.494 -0.926 RESID 98 (R): N 116.176 116.176 118.119 -1.943 RESID 98 (R): HA 4.066 4.066 4.318 -0.252 RESID 98 (R): C 180.142 180.142 179.311 0.831 RESID 98 (R): CA 60.281 60.281 58.652 1.629 RESID 98 (R): CB 30.211 30.211 30.369 -0.158 RESID 98 (R): H 7.847 7.847 8.301 -0.454 RESID 99 (L): N 119.745 119.745 123.200 -3.455 RESID 99 (L): HA 4.033 4.033 4.230 -0.197 RESID 99 (L): C 178.949 178.949 178.374 0.575 RESID 99 (L): CA 58.336 58.336 57.761 0.575 RESID 99 (L): CB 41.822 41.822 41.663 0.159 RESID 99 (L): H 8.458 8.458 8.418 0.041 RESID 100 (Y): N 117.730 117.730 118.650 -0.920 RESID 100 (Y): HA 3.868 3.868 4.216 -0.348 RESID 100 (Y): C 178.607 178.607 177.517 1.090 RESID 100 (Y): CA 63.505 63.505 61.652 1.853 RESID 100 (Y): CB 38.070 38.070 37.939 0.131 RESID 100 (Y): H 8.941 8.941 8.573 0.368 RESID 101 (H): N 119.797 119.797 118.124 1.673 RESID 101 (H): HA 4.523 4.523 4.381 0.142 RESID 101 (H): C 176.559 176.559 176.122 0.437 RESID 101 (H): CA 61.166 61.166 58.956 2.210 RESID 101 (H): CB 31.451 31.451 29.360 2.091 RESID 101 (H): H 8.610 8.610 8.010 0.600 RESID 102 (L): N 118.531 118.531 116.522 2.009 RESID 102 (L): HA 3.805 3.805 4.367 -0.562 RESID 102 (L): C 179.429 179.429 178.252 1.177 RESID 102 (L): CA 57.882 57.882 55.889 1.993 RESID 102 (L): CB 42.020 42.020 42.309 -0.289 RESID 102 (L): H 7.335 7.335 7.418 -0.083 RESID 103 (L): N 117.525 117.525 121.448 -3.923 RESID 103 (L): HA 3.739 3.739 4.268 -0.529 RESID 103 (L): C 178.774 178.774 178.251 0.523 RESID 103 (L): CA 58.110 58.110 57.085 1.025 RESID 103 (L): CB 42.030 42.030 41.474 0.556 RESID 103 (L): H 8.465 8.465 7.998 0.467 RESID 104 (A): N 122.967 122.967 118.849 4.118 RESID 104 (A): HA 4.440 4.440 4.418 0.022 RESID 104 (A): C 182.971 182.971 177.791 5.180 RESID 104 (A): CA 54.971 54.971 53.246 1.725 RESID 104 (A): CB 17.514 17.514 18.683 -1.169 RESID 104 (A): H 8.590 8.590 7.706 0.884 RESID 105 (E): N 122.966 122.966 116.607 6.359 RESID 105 (E): HA 4.002 4.002 4.307 -0.305 RESID 105 (E): C 178.604 178.604 177.320 1.284 RESID 105 (E): CA 59.395 59.395 57.066 2.329 RESID 105 (E): CB 29.794 29.794 30.236 -0.442 RESID 105 (E): H 8.438 8.438 7.686 0.752 RESID 106 (E): N 115.233 115.233 115.845 -0.612 RESID 106 (E): HA 4.405 4.405 4.498 -0.093 RESID 106 (E): C 174.792 174.792 176.772 -1.980 RESID 106 (E): CA 55.097 55.097 56.068 -0.971 RESID 106 (E): CB 28.976 28.976 30.566 -1.590 RESID 106 (E): H 7.407 7.407 7.574 -0.167 RESID 107 (K): N 113.470 113.470 114.909 -1.439 RESID 107 (K): HA 4.061 4.061 3.993 0.068 RESID 107 (K): C 176.354 176.354 175.923 0.431 RESID 107 (K): CA 57.158 57.158 57.008 0.150 RESID 107 (K): CB 28.274 28.274 29.128 -0.854 RESID 107 (K): H 8.007 8.007 8.107 -0.099 RESID 108 (L): N 116.464 116.464 116.354 0.110 RESID 108 (L): HA 4.365 4.365 4.420 -0.055 RESID 108 (L): C 175.618 175.618 177.144 -1.526 RESID 108 (L): CA 55.105 55.105 55.572 -0.467 RESID 108 (L): CB 42.410 42.410 43.101 -0.691 RESID 108 (L): H 8.486 8.486 8.355 0.131 RESID 109 (C): N 112.678 112.678 114.199 -1.521 RESID 109 (C): HA 4.996 4.996 4.886 0.110 RESID 109 (C): CA 54.523 54.523 55.519 -0.996 RESID 109 (C): CB 28.860 28.860 29.679 -0.819 RESID 109 (C): H 7.456 7.456 7.628 -0.172 RESID 110 (P): HA 4.560 4.560 4.462 0.098 RESID 110 (P): C 177.619 177.619 177.849 -0.230 RESID 110 (P): CA 62.725 62.725 62.773 -0.048 RESID 110 (P): CB 32.413 32.413 32.352 0.061 RESID 111 (A): N 126.794 126.794 126.237 0.557 RESID 111 (A): HA 3.971 3.971 3.939 0.032 RESID 111 (A): C 179.200 179.200 179.713 -0.513 RESID 111 (A): CA 55.301 55.301 55.032 0.269 RESID 111 (A): CB 17.909 17.909 18.267 -0.358 RESID 111 (A): H 8.966 8.966 8.823 0.143 RESID 112 (S): N 111.548 111.548 114.820 -3.272 RESID 112 (S): HA 4.265 4.265 3.981 0.284 RESID 112 (S): C 176.764 176.764 176.568 0.196 RESID 112 (S): CA 60.887 60.887 61.591 -0.704 RESID 112 (S): CB 61.877 61.877 62.304 -0.427 RESID 112 (S): H 8.382 8.382 8.129 0.253 RESID 113 (L): N 120.782 120.782 121.045 -0.263 RESID 113 (L): HA 4.196 4.196 4.011 0.185 RESID 113 (L): C 179.317 179.317 178.511 0.806 RESID 113 (L): CA 57.368 57.368 58.047 -0.679 RESID 113 (L): CB 42.376 42.376 41.143 1.233 RESID 113 (L): H 7.447 7.447 8.695 -1.248 RESID 114 (R): N 119.705 119.705 119.308 0.397 RESID 114 (R): HA 4.075 4.075 3.834 0.241 RESID 114 (R): C 177.762 177.762 178.427 -0.665 RESID 114 (R): CA 59.708 59.708 59.511 0.197 RESID 114 (R): CB 27.948 27.948 29.791 -1.843 RESID 114 (R): H 7.196 7.196 7.811 -0.615 RESID 115 (D): N 121.346 121.346 119.911 1.435 RESID 115 (D): HA 4.833 4.833 4.930 -0.097 RESID 115 (D): C 178.631 178.631 178.421 0.210 RESID 115 (D): CA 58.149 58.149 57.008 1.141 RESID 115 (D): CB 39.862 39.862 40.480 -0.618 RESID 115 (D): H 7.857 7.857 7.676 0.181 RESID 116 (V): N 118.999 118.999 120.636 -1.637 RESID 116 (V): HA 3.805 3.805 3.900 -0.095 RESID 116 (V): C 178.229 178.229 178.348 -0.119 RESID 116 (V): CA 66.186 66.186 66.165 0.021 RESID 116 (V): CB 32.101 32.101 30.986 1.115 RESID 116 (V): H 8.106 8.106 8.199 -0.093 RESID 117 (A): N 121.897 121.897 122.522 -0.625 RESID 117 (A): HA 3.823 3.823 4.014 -0.191 RESID 117 (A): C 181.836 181.836 179.425 2.411 RESID 117 (A): CA 55.590 55.590 55.084 0.506 RESID 117 (A): CB 18.080 18.080 18.190 -0.110 RESID 117 (A): H 8.166 8.166 8.276 -0.110 RESID 118 (Y): N 119.200 119.200 119.538 -0.338 RESID 118 (Y): HA 3.993 3.993 4.063 -0.070 RESID 118 (Y): C 178.365 178.365 178.248 0.117 RESID 118 (Y): CA 65.149 65.149 60.154 4.995 RESID 118 (Y): CB 38.308 38.308 37.958 0.350 RESID 118 (Y): H 8.753 8.753 7.437 1.316 RESID 119 (Q): N 120.500 120.500 118.471 2.029 RESID 119 (Q): HA 3.979 3.979 3.829 0.150 RESID 119 (Q): C 179.265 179.265 178.313 0.952 RESID 119 (Q): CA 60.011 60.011 59.523 0.488 RESID 119 (Q): CB 28.352 28.352 28.397 -0.045 RESID 119 (Q): H 8.767 8.767 8.844 -0.077 RESID 120 (E): N 119.710 119.710 118.365 1.345 RESID 120 (E): HA 4.239 4.239 3.969 0.270 RESID 120 (E): C 179.361 179.361 178.580 0.781 RESID 120 (E): CA 58.524 58.524 59.046 -0.522 RESID 120 (E): CB 29.108 29.108 29.357 -0.249 RESID 120 (E): H 8.468 8.468 7.885 0.583 RESID 121 (A): N 124.916 124.916 122.172 2.744 RESID 121 (A): HA 4.270 4.270 4.091 0.179 RESID 121 (A): C 178.468 178.468 179.131 -0.663 RESID 121 (A): CA 54.939 54.939 54.881 0.058 RESID 121 (A): CB 16.919 16.919 18.564 -1.645 RESID 121 (A): H 7.858 7.858 7.499 0.359 RESID 122 (V): N 119.263 119.263 118.346 0.917 RESID 122 (V): HA 3.269 3.269 3.411 -0.142 RESID 122 (V): C 178.487 178.487 178.120 0.367 RESID 122 (V): CA 67.130 67.130 66.143 0.987 RESID 122 (V): CB 31.467 31.467 31.348 0.119 RESID 122 (V): H 8.480 8.480 8.253 0.227 RESID 123 (R): N 121.580 121.580 119.231 2.349 RESID 123 (R): HA 3.949 3.949 4.328 -0.379 RESID 123 (R): C 179.253 179.253 178.337 0.916 RESID 123 (R): CA 60.050 60.050 57.166 2.884 RESID 123 (R): CB 30.044 30.044 28.740 1.304 RESID 123 (R): H 8.315 8.315 7.709 0.606 RESID 124 (T): N 117.270 117.270 116.833 0.437 RESID 124 (T): HA 3.842 3.842 4.028 -0.186 RESID 124 (T): C 177.007 177.007 177.039 -0.032 RESID 124 (T): CA 67.265 67.265 66.614 0.651 RESID 124 (T): CB 68.514 68.514 68.726 -0.212 RESID 124 (T): H 8.245 8.245 7.926 0.319 RESID 125 (L): N 122.795 122.795 119.576 3.219 RESID 125 (L): HA 3.963 3.963 4.295 -0.332 RESID 125 (L): C 179.697 179.697 178.555 1.142 RESID 125 (L): CA 61.502 61.502 57.262 4.240 RESID 125 (L): CB 41.388 41.388 41.605 -0.217 RESID 125 (L): H 8.559 8.559 7.952 0.607 RESID 126 (S): N 114.738 114.738 115.054 -0.316 RESID 126 (S): HA 4.279 4.279 3.962 0.317 RESID 126 (S): C 178.291 178.291 176.998 1.293 RESID 126 (S): CA 61.747 61.747 61.611 0.136 RESID 126 (S): CB 62.745 62.745 62.943 -0.198 RESID 126 (S): H 8.730 8.730 7.689 1.041 RESID 127 (S): N 117.148 117.148 118.074 -0.926 RESID 127 (S): HA 4.319 4.319 4.184 0.135 RESID 127 (S): C 174.474 174.474 176.051 -1.577 RESID 127 (S): CA 61.392 61.392 61.491 -0.099 RESID 127 (S): CB 63.190 63.190 63.264 -0.074 RESID 127 (S): H 8.018 8.018 8.530 -0.512 RESID 128 (R): N 116.741 116.741 118.042 -1.301 RESID 128 (R): HA 4.769 4.769 4.329 0.440 RESID 128 (R): C 174.919 174.919 176.072 -1.153 RESID 128 (R): CA 54.534 54.534 56.347 -1.813 RESID 128 (R): CB 30.715 30.715 30.052 0.663 RESID 128 (R): H 7.086 7.086 7.534 -0.448 RESID 129 (D): N 120.967 120.967 117.969 2.998 RESID 129 (D): HA 4.338 4.338 4.274 0.064 RESID 129 (D): C 175.052 175.052 175.052 0.000 RESID 129 (D): CA 55.105 55.105 56.005 -0.900 RESID 129 (D): CB 39.381 39.381 39.637 -0.256 RESID 129 (D): H 8.020 8.020 8.375 -0.355 RESID 130 (D): N 117.331 117.331 117.295 0.036 RESID 130 (D): HA 4.494 4.494 4.314 0.180 RESID 130 (D): C 178.975 178.975 177.736 1.239 RESID 130 (D): CA 55.234 55.234 54.979 0.255 RESID 130 (D): CB 45.115 45.115 41.684 3.431 RESID 130 (D): H 7.825 7.825 7.560 0.265 RESID 131 (H): N 127.457 127.457 120.004 7.453 RESID 131 (H): HA 4.625 4.625 4.429 0.196 RESID 131 (H): C 176.258 176.258 174.971 1.287 RESID 131 (H): CA 58.290 58.290 57.654 0.637 RESID 131 (H): CB 29.040 29.040 29.841 -0.801 RESID 131 (H): H 9.221 9.221 8.360 0.861 RESID 132 (R): N 120.735 120.735 118.096 2.639 RESID 132 (R): HA 4.618 4.618 4.617 0.001 RESID 132 (R): C 175.687 175.687 176.518 -0.831 RESID 132 (R): CA 55.707 55.707 55.603 0.104 RESID 132 (R): CB 29.267 29.267 29.934 -0.667 RESID 132 (R): H 9.479 9.479 8.064 1.415 RESID 133 (L): N 120.131 120.131 123.386 -3.255 RESID 133 (L): HA 3.675 3.675 3.920 -0.245 RESID 133 (L): C 177.272 177.272 177.814 -0.542 RESID 133 (L): CA 58.704 58.704 58.523 0.181 RESID 133 (L): CB 42.026 42.026 41.105 0.921 RESID 133 (L): H 7.660 7.660 7.749 -0.089 RESID 134 (G): N 105.830 105.830 105.130 0.700 RESID 134 (G): C 176.033 176.033 175.757 0.276 RESID 134 (G): CA 47.300 47.300 47.424 -0.124 RESID 134 (G): H 8.645 8.645 8.802 -0.157 RESID 135 (E): N 123.418 123.418 120.081 3.337 RESID 135 (E): HA 4.162 4.162 4.111 0.051 RESID 135 (E): C 179.586 179.586 178.025 1.561 RESID 135 (E): CA 59.062 59.062 58.444 0.618 RESID 135 (E): CB 29.711 29.711 29.555 0.156 RESID 135 (E): H 7.631 7.631 8.128 -0.497 RESID 136 (L): N 122.139 122.139 120.672 1.467 RESID 136 (L): HA 3.695 3.695 3.967 -0.272 RESID 136 (L): C 177.748 177.748 178.469 -0.721 RESID 136 (L): CA 57.835 57.835 57.550 0.285 RESID 136 (L): CB 39.188 39.188 41.376 -2.188 RESID 136 (L): H 7.799 7.799 8.067 -0.268 RESID 137 (Q): N 118.421 118.421 116.815 1.606 RESID 137 (Q): HA 3.669 3.669 3.662 0.007 RESID 137 (Q): C 178.731 178.731 178.368 0.363 RESID 137 (Q): CA 60.022 60.022 58.083 1.939 RESID 137 (Q): CB 28.433 28.433 27.553 0.880 RESID 137 (Q): H 9.050 9.050 8.031 1.019 RESID 138 (D): N 119.712 119.712 117.300 2.412 RESID 138 (D): HA 4.324 4.324 4.434 -0.110 RESID 138 (D): C 177.749 177.749 177.739 0.010 RESID 138 (D): CA 57.530 57.530 56.258 1.272 RESID 138 (D): CB 40.716 40.716 41.054 -0.338 RESID 138 (D): H 7.968 7.968 7.602 0.366 RESID 139 (E): N 122.678 122.678 121.399 1.279 RESID 139 (E): HA 3.955 3.955 4.024 -0.069 RESID 139 (E): C 177.616 177.616 177.888 -0.272 RESID 139 (E): CA 59.675 59.675 59.602 0.073 RESID 139 (E): CB 31.055 31.055 29.670 1.385 RESID 139 (E): H 7.933 7.933 7.489 0.444 RESID 140 (A): N 120.408 120.408 120.419 -0.011 RESID 140 (A): HA 2.521 2.521 2.465 0.056 RESID 140 (A): C 179.032 179.032 179.185 -0.153 RESID 140 (A): CA 54.548 54.548 54.275 0.273 RESID 140 (A): CB 18.714 18.714 17.367 1.347 RESID 140 (A): H 8.873 8.873 7.968 0.905 RESID 141 (R): N 117.305 117.305 117.101 0.204 RESID 141 (R): HA 3.742 3.742 3.940 -0.198 RESID 141 (R): C 179.049 179.049 178.519 0.530 RESID 141 (R): CA 59.292 59.292 58.604 0.688 RESID 141 (R): CB 29.943 29.943 30.136 -0.193 RESID 141 (R): H 8.019 8.019 7.676 0.343 RESID 142 (N): N 116.961 116.961 117.242 -0.281 RESID 142 (N): HA 4.336 4.336 4.439 -0.103 RESID 142 (N): C 177.219 177.219 176.880 0.339 RESID 142 (N): CA 56.168 56.168 55.612 0.556 RESID 142 (N): CB 39.222 39.222 38.214 1.008 RESID 142 (N): H 7.723 7.723 8.424 -0.701 RESID 143 (R): N 116.318 116.318 118.460 -2.142 RESID 143 (R): HA 4.001 4.001 4.360 -0.359 RESID 143 (R): C 177.773 177.773 178.289 -0.516 RESID 143 (R): CA 57.554 57.554 57.141 0.413 RESID 143 (R): CB 31.080 31.080 30.315 0.765 RESID 143 (R): H 8.141 8.141 8.237 -0.096 RESID 144 (C): N 112.833 112.833 116.614 -3.781 RESID 144 (C): HA 4.313 4.313 4.383 -0.070 RESID 144 (C): C 175.801 175.801 176.068 -0.267 RESID 144 (C): CA 59.159 59.159 62.226 -3.067 RESID 144 (C): CB 28.555 28.555 28.268 0.287 RESID 144 (C): H 8.025 8.025 8.071 -0.046 RESID 145 (G): N 107.562 107.562 108.005 -0.443 RESID 145 (G): C 174.284 174.284 173.400 0.884 RESID 145 (G): CA 46.023 46.023 45.021 1.002 RESID 145 (G): H 7.594 7.594 8.000 -0.406 RESID 146 (W): N 117.830 117.830 119.398 -1.568 RESID 146 (W): HA 4.716 4.716 5.025 -0.309 RESID 146 (W): C 175.221 175.221 174.301 0.920 RESID 146 (W): CA 55.637 55.637 54.883 0.754 RESID 146 (W): CB 29.723 29.723 30.288 -0.565 RESID 146 (W): H 7.402 7.402 7.518 -0.116 RESID 147 (D): N 119.226 119.226 119.497 -0.271 RESID 147 (D): HA 4.523 4.523 4.573 -0.050 RESID 147 (D): C 175.947 175.947 175.409 0.538 RESID 147 (D): CA 54.157 54.157 52.918 1.239 RESID 147 (D): CB 40.484 40.484 40.233 0.251 RESID 147 (D): H 8.595 8.595 8.540 0.055 RESID 148 (I): N 121.747 121.747 119.699 2.048 RESID 148 (I): HA 3.683 3.683 3.286 0.397 RESID 148 (I): C 175.837 175.837 175.894 -0.057 RESID 148 (I): CA 61.348 61.348 61.944 -0.596 RESID 148 (I): CB 38.323 38.323 37.033 1.290 RESID 148 (I): H 7.697 7.697 7.050 0.647 RESID 149 (A): N 125.370 125.370 118.744 6.626 RESID 149 (A): HA 4.274 4.274 4.051 0.223 RESID 149 (A): C 177.665 177.665 177.863 -0.198 RESID 149 (A): CA 52.402 52.402 53.036 -0.634 RESID 149 (A): CB 19.439 19.439 18.978 0.461 RESID 149 (A): H 8.122 8.122 7.953 0.169 RESID 150 (G): N 107.255 107.255 105.803 1.452 RESID 150 (G): C 173.228 173.228 173.801 -0.573 RESID 150 (G): CA 44.969 44.969 44.559 0.410 RESID 150 (G): H 7.981 7.981 7.459 0.522 RESID 151 (D): N 121.130 121.130 121.029 0.101 RESID 151 (D): HA 4.789 4.789 4.564 0.225 RESID 151 (D): CA 52.113 52.113 53.317 -1.204 RESID 151 (D): CB 41.415 41.415 40.722 0.693 RESID 151 (D): H 8.130 8.130 7.805 0.325 RESID 152 (P): HA 4.353 4.353 4.427 -0.074 RESID 152 (P): C 177.633 177.633 177.113 0.520 RESID 152 (P): CA 63.980 63.980 63.546 0.434 RESID 152 (P): CB 31.921 31.921 32.420 -0.499 RESID 153 (G): N 108.092 108.092 106.334 1.758 RESID 153 (G): C 174.336 174.336 175.108 -0.772 RESID 153 (G): CA 45.403 45.403 45.242 0.161 RESID 153 (G): H 8.498 8.498 8.327 0.171 RESID 154 (S): N 115.423 115.423 116.366 -0.943 RESID 154 (S): HA 4.420 4.420 4.684 -0.264 RESID 154 (S): C 174.223 174.223 173.979 0.244 RESID 154 (S): CA 58.449 58.449 58.605 -0.156 RESID 154 (S): CB 63.971 63.971 63.245 0.726 RESID 154 (S): H 7.939 7.939 8.377 -0.438 RESID 155 (I): N 122.386 122.386 117.376 5.010 RESID 155 (I): HA 4.156 4.156 4.503 -0.347 RESID 155 (I): C 175.269 175.269 175.097 0.172 RESID 155 (I): CA 61.377 61.377 59.565 1.812 RESID 155 (I): CB 38.498 38.498 39.770 -1.272 RESID 155 (I): H 7.971 7.971 7.354 0.617 N HA C CA CB H RESID 2 (A): 2.830 0.072 0.008 0.077 0.367 0.507 RESID 3 (C): -2.964 -0.079 1.105 -0.177 1.083 -0.297 RESID 4 (T): 0.510 -0.090 1.308 -0.515 -0.822 0.675 RESID 5 (G): 0.150 ----- ----- 0.247 ----- -0.238 RESID 6 (P): ----- -0.323 -0.239 1.058 -1.269 ----- RESID 7 (S): 4.263 -0.003 -1.538 0.239 -0.034 0.274 RESID 8 (L): -1.610 -0.180 ----- 0.014 -1.596 1.018 RESID 9 (P): ----- -0.430 1.075 0.709 -0.446 ----- RESID 10 (S): -1.152 0.058 -0.008 0.025 -0.213 -0.473 RESID 11 (A): 3.933 -0.143 -0.202 0.167 -0.971 0.481 RESID 12 (F): -1.592 -0.152 1.278 1.399 -0.441 0.255 RESID 13 (D): -1.353 -0.075 0.786 -0.360 -0.910 -0.636 RESID 14 (I): 3.216 -0.130 2.173 1.671 -0.354 -0.118 RESID 15 (L): -0.584 -0.399 0.096 0.654 -0.312 0.215 RESID 16 (G): -3.149 ----- 0.313 0.995 ----- 0.314 RESID 17 (A): 0.335 -0.214 1.180 0.713 0.297 0.080 RESID 18 (A): -1.978 -0.166 1.070 1.030 -0.944 -0.004 RESID 19 (G): -0.230 ----- 0.541 -1.087 ----- -0.136 RESID 20 (Q): -2.630 -0.097 0.265 0.236 0.597 -0.163 RESID 21 (D): 1.062 0.049 1.114 0.601 0.144 -0.151 RESID 22 (K): 1.642 0.099 -0.044 -1.241 -1.047 0.041 RESID 23 (L): -0.458 -0.065 0.381 0.885 0.109 0.368 RESID 24 (L): 0.774 0.227 0.650 0.049 0.430 1.202 RESID 25 (Y): 1.535 0.285 0.520 -0.363 -0.424 -0.911 RESID 26 (L): 2.752 0.817 -0.948 0.070 0.835 1.050 RESID 27 (K): 1.274 -0.081 -2.010 0.421 0.045 0.331 RESID 28 (H): -1.833 0.076 0.733 -0.356 0.605 -1.177 RESID 29 (K): 2.207 -0.392 0.060 1.163 0.711 0.489 RESID 30 (L): -5.533 0.070 -1.958 -0.698 0.162 0.304 RESID 31 (K): -0.340 -0.235 -0.848 -1.598 -0.096 -1.094 RESID 32 (T): 0.343 -0.132 ----- 0.011 -0.363 -0.091 RESID 33 (P): ----- -0.448 0.314 1.042 -0.130 ----- RESID 34 (R): 2.382 0.067 ----- 0.855 3.221 0.011 RESID 35 (P): ----- -0.091 0.716 0.029 1.725 ----- RESID 36 (G): -2.610 ----- 0.247 1.418 ----- 0.313 RESID 37 (C): -3.187 0.290 0.284 -2.422 -0.150 -0.157 RESID 38 (Q): -0.192 -0.221 0.164 2.145 -1.171 0.312 RESID 39 (G): 1.598 ----- -0.469 -0.544 ----- 0.273 RESID 40 (Q): -1.016 -0.221 -0.671 -0.302 0.017 0.090 RESID 41 (D): -1.266 0.111 0.601 -0.930 -0.714 -0.208 RESID 42 (L): 5.467 -0.103 -0.747 -0.455 -0.724 0.283 RESID 43 (L): -1.728 0.383 0.020 0.374 -0.695 0.392 RESID 44 (H): 0.586 -0.253 -0.694 2.807 -0.554 0.014 RESID 45 (A): 0.557 -0.371 0.975 1.879 -1.541 -0.359 RESID 46 (M): -0.394 -0.325 0.798 2.888 1.538 0.419 RESID 47 (V): 0.540 -0.285 -0.041 1.751 -0.166 0.070 RESID 48 (L): -1.567 -0.162 0.196 0.409 0.690 0.493 RESID 49 (L): -0.310 -0.083 2.524 0.060 0.136 -0.126 RESID 50 (K): 4.791 0.055 -0.088 -2.498 -0.370 0.429 RESID 51 (L): 4.639 -0.017 -1.178 -0.470 0.911 0.150 RESID 52 (G): 3.207 ----- 1.377 1.115 ----- -0.322 RESID 53 (Q): 3.739 -0.070 0.382 -0.136 -1.664 0.478 RESID 54 (E): -2.619 -0.331 1.335 1.783 0.836 -1.010 RESID 55 (T): 0.689 -0.093 -0.172 0.388 -0.291 0.025 RESID 56 (E): 2.425 -0.316 1.752 1.205 0.008 1.102 RESID 57 (A): -0.820 0.026 -0.755 0.676 0.449 0.920 RESID 58 (R): 0.150 -0.119 0.642 1.378 0.041 0.161 RESID 59 (I): 0.907 0.084 1.796 0.486 0.534 -0.200 RESID 60 (S): 1.844 0.115 -0.005 1.078 0.182 -0.079 RESID 61 (L): -3.219 -0.029 0.778 -0.183 -0.376 0.402 RESID 62 (E): 4.940 0.054 1.849 1.285 -0.332 0.085 RESID 63 (A): 0.285 -0.080 0.757 1.297 -0.990 -0.504 RESID 64 (L): -1.235 -0.051 0.749 0.283 1.593 -0.653 RESID 65 (K): -3.884 0.107 -1.569 -0.341 0.355 -1.277 RESID 66 (A): 2.724 -0.259 0.915 2.026 0.148 0.532 RESID 67 (D): 1.849 -0.003 1.761 -0.732 -1.677 0.737 RESID 68 (A): 2.242 -0.333 1.785 1.309 -0.563 0.750 RESID 69 (V): 0.529 -0.053 -0.183 0.489 -0.352 0.680 RESID 70 (A): 1.829 -0.240 1.228 0.505 0.453 -0.673 RESID 71 (R): -1.154 -0.207 0.968 1.969 0.781 0.421 RESID 72 (L): 3.471 -0.370 1.477 1.301 -0.801 -0.695 RESID 73 (V): 0.445 -0.740 0.734 2.259 0.265 0.278 RESID 74 (A): -2.213 -0.307 0.848 -0.416 -0.762 0.683 RESID 75 (R): 2.880 -0.062 0.592 0.974 0.891 -0.225 RESID 76 (Q): -3.623 -0.137 2.085 -0.207 -0.434 0.514 RESID 77 (W): -3.508 0.166 -2.156 0.584 0.266 0.395 RESID 78 (A): -0.284 0.591 -1.494 -2.713 1.679 -0.119 RESID 79 (G): -0.698 ----- -0.725 1.716 ----- -0.129 RESID 80 (V): 2.110 -0.093 -0.658 -0.318 0.170 -0.177 RESID 81 (D): 8.165 -0.172 0.123 0.547 0.909 0.073 RESID 82 (S): 2.208 0.296 0.034 -1.249 2.030 -0.026 RESID 83 (T): 8.121 0.309 -0.712 -1.883 0.465 0.042 RESID 84 (E): 1.464 -0.232 0.641 1.353 -0.186 0.373 RESID 85 (D): 3.883 -0.173 ----- 0.855 0.286 0.034 RESID 86 (P): ----- -0.115 1.010 0.367 1.703 ----- RESID 87 (E): -1.987 -0.169 0.716 0.593 -0.268 -0.001 RESID 88 (E): -0.524 0.176 ----- -1.090 -0.255 -0.116 RESID 89 (P): ----- 0.019 ----- -0.024 0.266 ----- RESID 90 (P): ----- 0.052 1.653 -0.367 0.033 ----- RESID 91 (D): -0.491 0.080 0.348 0.734 0.419 0.261 RESID 92 (V): -0.170 0.305 -0.651 -2.108 0.121 0.523 RESID 93 (S): 1.399 -0.338 0.849 1.210 -0.873 0.512 RESID 94 (W): 3.751 0.185 -0.054 -2.213 1.735 -0.685 RESID 95 (A): 2.628 0.121 0.505 0.564 0.558 -0.244 RESID 96 (V): -1.978 -0.236 -0.778 0.481 0.353 1.447 RESID 97 (A): 1.552 -0.130 -1.193 1.272 -3.889 -0.926 RESID 98 (R): -1.943 -0.252 0.831 1.629 -0.158 -0.454 RESID 99 (L): -3.455 -0.197 0.575 0.575 0.159 0.041 RESID 100 (Y): -0.920 -0.348 1.090 1.853 0.131 0.368 RESID 101 (H): 1.673 0.142 0.437 2.210 2.091 0.600 RESID 102 (L): 2.009 -0.562 1.177 1.993 -0.289 -0.083 RESID 103 (L): -3.923 -0.529 0.523 1.025 0.556 0.467 RESID 104 (A): 4.118 0.022 5.180 1.725 -1.169 0.884 RESID 105 (E): 6.359 -0.305 1.284 2.329 -0.442 0.752 RESID 106 (E): -0.612 -0.093 -1.980 -0.971 -1.590 -0.167 RESID 107 (K): -1.439 0.068 0.431 0.150 -0.854 -0.099 RESID 108 (L): 0.110 -0.055 -1.526 -0.467 -0.691 0.131 RESID 109 (C): -1.521 0.110 ----- -0.996 -0.819 -0.172 RESID 110 (P): ----- 0.098 -0.230 -0.048 0.061 ----- RESID 111 (A): 0.557 0.032 -0.513 0.269 -0.358 0.143 RESID 112 (S): -3.272 0.284 0.196 -0.704 -0.427 0.253 RESID 113 (L): -0.263 0.185 0.806 -0.679 1.233 -1.248 RESID 114 (R): 0.397 0.241 -0.665 0.197 -1.843 -0.615 RESID 115 (D): 1.435 -0.097 0.210 1.141 -0.618 0.181 RESID 116 (V): -1.637 -0.095 -0.119 0.021 1.115 -0.093 RESID 117 (A): -0.625 -0.191 2.411 0.506 -0.110 -0.110 RESID 118 (Y): -0.338 -0.070 0.117 4.995 0.350 1.316 RESID 119 (Q): 2.029 0.150 0.952 0.488 -0.045 -0.077 RESID 120 (E): 1.345 0.270 0.781 -0.522 -0.249 0.583 RESID 121 (A): 2.744 0.179 -0.663 0.058 -1.645 0.359 RESID 122 (V): 0.917 -0.142 0.367 0.987 0.119 0.227 RESID 123 (R): 2.349 -0.379 0.916 2.884 1.304 0.606 RESID 124 (T): 0.437 -0.186 -0.032 0.651 -0.212 0.319 RESID 125 (L): 3.219 -0.332 1.142 4.240 -0.217 0.607 RESID 126 (S): -0.316 0.317 1.293 0.136 -0.198 1.041 RESID 127 (S): -0.926 0.135 -1.577 -0.099 -0.074 -0.512 RESID 128 (R): -1.301 0.440 -1.153 -1.813 0.663 -0.448 RESID 129 (D): 2.998 0.064 0.000 -0.900 -0.256 -0.355 RESID 130 (D): 0.036 0.180 1.239 0.255 3.431 0.265 RESID 131 (H): 7.453 0.196 1.287 0.637 -0.801 0.861 RESID 132 (R): 2.639 0.001 -0.831 0.104 -0.667 1.415 RESID 133 (L): -3.255 -0.245 -0.542 0.181 0.921 -0.089 RESID 134 (G): 0.700 ----- 0.276 -0.124 ----- -0.157 RESID 135 (E): 3.337 0.051 1.561 0.618 0.156 -0.497 RESID 136 (L): 1.467 -0.272 -0.721 0.285 -2.188 -0.268 RESID 137 (Q): 1.606 0.007 0.363 1.939 0.880 1.019 RESID 138 (D): 2.412 -0.110 0.010 1.272 -0.338 0.366 RESID 139 (E): 1.279 -0.069 -0.272 0.073 1.385 0.444 RESID 140 (A): -0.011 0.056 -0.153 0.273 1.347 0.905 RESID 141 (R): 0.204 -0.198 0.530 0.688 -0.193 0.343 RESID 142 (N): -0.281 -0.103 0.339 0.556 1.008 -0.701 RESID 143 (R): -2.142 -0.359 -0.516 0.413 0.765 -0.096 RESID 144 (C): -3.781 -0.070 -0.267 -3.067 0.287 -0.046 RESID 145 (G): -0.443 ----- 0.884 1.002 ----- -0.406 RESID 146 (W): -1.568 -0.309 0.920 0.754 -0.565 -0.116 RESID 147 (D): -0.271 -0.050 0.538 1.239 0.251 0.055 RESID 148 (I): 2.048 0.397 -0.057 -0.596 1.290 0.647 RESID 149 (A): 6.626 0.223 -0.198 -0.634 0.461 0.169 RESID 150 (G): 1.452 ----- -0.573 0.410 ----- 0.522 RESID 151 (D): 0.101 0.225 ----- -1.204 0.693 0.325 RESID 152 (P): ----- -0.074 0.520 0.434 -0.499 ----- RESID 153 (G): 1.758 ----- -0.772 0.161 ----- 0.171 RESID 154 (S): -0.943 -0.264 0.244 -0.156 0.726 -0.438 RESID 155 (I): 5.010 -0.347 0.172 1.812 -1.272 0.617 DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 146 Average Difference: -0.600 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 166 Average Difference: 0.033 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 146 Average Difference: -0.304 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 155 Average Difference: -0.403 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 144 Average Difference: -0.024 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 146 Average Difference: -0.125 +/- 0.526 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 121.986 0.592 RESID 1 (M): HA 4.438 4.438 5.314 -0.876 RESID 1 (M): C 175.498 175.498 175.073 0.425 RESID 1 (M): CA 55.209 55.209 54.872 0.337 RESID 1 (M): CB 33.127 33.127 34.439 -1.312 RESID 1 (M): H 8.334 8.334 9.105 -0.771 RESID 2 (A): N 125.676 125.676 121.876 3.800 RESID 2 (A): HA 4.321 4.321 4.849 -0.528 RESID 2 (A): C 177.475 177.475 175.508 1.967 RESID 2 (A): CA 52.543 52.543 51.855 0.688 RESID 2 (A): CB 19.224 19.224 21.008 -1.784 RESID 2 (A): H 8.413 8.413 8.976 -0.563 RESID 3 (C): N 118.706 118.706 119.012 -0.306 RESID 3 (C): HA 4.582 4.582 4.627 -0.045 RESID 3 (C): C 174.779 174.779 173.354 1.425 RESID 3 (C): CA 58.348 58.348 59.095 -0.747 RESID 3 (C): CB 28.183 28.183 27.920 0.263 RESID 3 (C): H 8.396 8.396 8.763 -0.367 RESID 4 (T): N 115.763 115.763 110.765 4.998 RESID 4 (T): HA 4.377 4.377 4.522 -0.145 RESID 4 (T): C 174.653 174.653 174.249 0.404 RESID 4 (T): CA 61.719 61.719 60.496 1.223 RESID 4 (T): CB 69.767 69.767 70.071 -0.304 RESID 4 (T): H 8.211 8.211 7.456 0.755 RESID 5 (G): N 110.808 110.808 109.528 1.280 RESID 5 (G): CA 44.433 44.433 44.857 -0.424 RESID 5 (G): H 8.222 8.222 8.633 -0.411 RESID 6 (P): HA 4.189 4.189 4.447 -0.258 RESID 6 (P): C 175.723 175.723 175.737 -0.014 RESID 6 (P): CA 63.210 63.210 62.561 0.649 RESID 6 (P): CB 31.090 31.090 32.178 -1.088 RESID 7 (S): N 115.811 115.811 110.748 5.063 RESID 7 (S): HA 4.607 4.607 4.603 0.004 RESID 7 (S): C 173.309 173.309 174.631 -1.322 RESID 7 (S): CA 57.647 57.647 57.762 -0.115 RESID 7 (S): CB 65.566 65.566 65.188 0.378 RESID 7 (S): H 8.078 8.078 7.708 0.370 RESID 8 (L): N 121.865 121.865 123.187 -1.322 RESID 8 (L): HA 4.303 4.303 4.398 -0.095 RESID 8 (L): CA 59.649 59.649 60.106 -0.457 RESID 8 (L): CB 39.579 39.579 40.668 -1.089 RESID 8 (L): H 9.890 9.890 8.866 1.024 RESID 9 (P): HA 4.561 4.561 4.940 -0.379 RESID 9 (P): C 179.805 179.805 178.745 1.060 RESID 9 (P): CA 66.441 66.441 65.565 0.876 RESID 9 (P): CB 31.042 31.042 31.566 -0.524 RESID 10 (S): N 114.120 114.120 115.012 -0.892 RESID 10 (S): HA 4.356 4.356 4.297 0.059 RESID 10 (S): C 176.255 176.255 176.355 -0.100 RESID 10 (S): CA 62.273 62.273 61.796 0.477 RESID 10 (S): CB 62.789 62.789 62.969 -0.180 RESID 10 (S): H 7.984 7.984 8.428 -0.444 RESID 11 (A): N 126.630 126.630 122.571 4.059 RESID 11 (A): HA 3.749 3.749 3.967 -0.218 RESID 11 (A): C 179.178 179.178 179.168 0.010 RESID 11 (A): CA 55.193 55.193 54.413 0.781 RESID 11 (A): CB 17.365 17.365 18.345 -0.980 RESID 11 (A): H 8.407 8.407 8.044 0.363 RESID 12 (F): N 116.698 116.698 119.112 -2.414 RESID 12 (F): HA 3.937 3.937 4.150 -0.213 RESID 12 (F): C 178.386 178.386 177.275 1.111 RESID 12 (F): CA 62.011 62.011 61.435 0.576 RESID 12 (F): CB 38.775 38.775 39.520 -0.745 RESID 12 (F): H 7.743 7.743 8.105 -0.362 RESID 13 (D): N 119.884 119.884 120.755 -0.871 RESID 13 (D): HA 4.402 4.402 4.562 -0.160 RESID 13 (D): C 179.625 179.625 178.818 0.807 RESID 13 (D): CA 57.354 57.354 57.630 -0.276 RESID 13 (D): CB 40.257 40.257 40.956 -0.699 RESID 13 (D): H 7.914 7.914 8.456 -0.542 RESID 14 (I): N 123.303 123.303 118.947 4.356 RESID 14 (I): HA 3.640 3.640 3.792 -0.152 RESID 14 (I): C 179.123 179.123 177.010 2.113 RESID 14 (I): CA 65.438 65.438 63.753 1.685 RESID 14 (I): CB 37.466 37.466 37.910 -0.444 RESID 14 (I): H 8.115 8.115 7.795 0.320 RESID 15 (L): N 118.621 118.621 119.443 -0.822 RESID 15 (L): HA 3.846 3.846 4.054 -0.208 RESID 15 (L): C 178.603 178.603 179.123 -0.520 RESID 15 (L): CA 57.504 57.504 57.373 0.131 RESID 15 (L): CB 42.035 42.035 42.098 -0.063 RESID 15 (L): H 7.648 7.648 7.306 0.342 RESID 16 (G): N 103.419 103.419 105.201 -1.782 RESID 16 (G): C 175.087 175.087 174.524 0.563 RESID 16 (G): CA 46.778 46.778 46.143 0.635 RESID 16 (G): H 8.219 8.219 7.804 0.415 RESID 17 (A): N 121.895 121.895 121.617 0.278 RESID 17 (A): HA 4.381 4.381 4.617 -0.236 RESID 17 (A): C 178.051 178.051 177.163 0.888 RESID 17 (A): CA 52.239 52.239 51.634 0.605 RESID 17 (A): CB 18.869 18.869 18.392 0.477 RESID 17 (A): H 7.607 7.607 7.324 0.283 RESID 18 (A): N 121.318 121.318 122.470 -1.152 RESID 18 (A): HA 4.120 4.120 4.391 -0.271 RESID 18 (A): C 178.427 178.427 176.930 1.497 RESID 18 (A): CA 54.002 54.002 52.641 1.361 RESID 18 (A): CB 19.091 19.091 20.900 -1.809 RESID 18 (A): H 7.474 7.474 7.628 -0.154 RESID 19 (G): N 104.401 104.401 106.021 -1.620 RESID 19 (G): C 173.477 173.477 173.752 -0.275 RESID 19 (G): CA 44.041 44.041 45.423 -1.382 RESID 19 (G): H 7.624 7.624 7.557 0.067 RESID 20 (Q): N 120.141 120.141 122.719 -2.578 RESID 20 (Q): HA 3.810 3.810 3.871 -0.061 RESID 20 (Q): C 177.255 177.255 176.982 0.273 RESID 20 (Q): CA 60.028 60.028 59.314 0.714 RESID 20 (Q): CB 29.092 29.092 28.579 0.512 RESID 20 (Q): H 8.553 8.553 8.656 -0.103 RESID 21 (D): N 116.957 116.957 116.364 0.593 RESID 21 (D): HA 4.353 4.353 4.272 0.081 RESID 21 (D): C 179.392 179.392 178.326 1.066 RESID 21 (D): CA 57.833 57.833 57.531 0.302 RESID 21 (D): CB 39.786 39.786 39.470 0.316 RESID 21 (D): H 8.523 8.523 8.703 -0.180 RESID 22 (K): N 121.936 121.936 120.014 1.922 RESID 22 (K): HA 4.311 4.311 4.196 0.115 RESID 22 (K): C 178.862 178.862 178.914 -0.052 RESID 22 (K): CA 57.487 57.487 58.752 -1.265 RESID 22 (K): CB 30.907 30.907 31.982 -1.075 RESID 22 (K): H 8.155 8.155 8.106 0.049 RESID 23 (L): N 119.132 119.132 119.791 -0.659 RESID 23 (L): HA 4.001 4.001 4.048 -0.047 RESID 23 (L): C 178.787 178.787 178.436 0.351 RESID 23 (L): CA 58.360 58.360 57.501 0.859 RESID 23 (L): CB 41.243 41.243 41.091 0.152 RESID 23 (L): H 8.174 8.174 7.811 0.363 RESID 24 (L): N 120.186 120.186 119.333 0.853 RESID 24 (L): HA 3.930 3.930 3.653 0.277 RESID 24 (L): C 179.604 179.604 179.057 0.547 RESID 24 (L): CA 58.249 58.249 58.174 0.075 RESID 24 (L): CB 41.648 41.648 41.330 0.318 RESID 24 (L): H 8.628 8.628 7.508 1.120 RESID 25 (Y): N 121.109 121.109 119.640 1.469 RESID 25 (Y): HA 4.420 4.420 4.159 0.261 RESID 25 (Y): C 178.204 178.204 177.533 0.671 RESID 25 (Y): CA 60.727 60.727 61.144 -0.417 RESID 25 (Y): CB 37.439 37.439 37.971 -0.532 RESID 25 (Y): H 7.720 7.720 8.709 -0.989 RESID 26 (L): N 121.381 121.381 119.014 2.367 RESID 26 (L): HA 3.722 3.722 2.883 0.839 RESID 26 (L): C 177.963 177.963 178.937 -0.974 RESID 26 (L): CA 57.609 57.609 57.575 0.035 RESID 26 (L): CB 42.090 42.090 41.196 0.895 RESID 26 (L): H 8.533 8.533 7.642 0.891 RESID 27 (K): N 120.589 120.589 118.824 1.765 RESID 27 (K): HA 3.648 3.648 3.770 -0.122 RESID 27 (K): C 176.817 176.817 178.920 -2.103 RESID 27 (K): CA 59.880 59.880 59.544 0.337 RESID 27 (K): CB 32.131 32.131 32.065 0.066 RESID 27 (K): H 8.695 8.695 8.354 0.341 RESID 28 (H): N 113.296 113.296 116.374 -3.078 RESID 28 (H): HA 4.396 4.396 4.293 0.103 RESID 28 (H): C 177.753 177.753 177.611 0.142 RESID 28 (H): CA 58.518 58.518 58.947 -0.428 RESID 28 (H): CB 30.131 30.131 29.555 0.576 RESID 28 (H): H 7.097 7.097 8.169 -1.072 RESID 29 (K): N 120.962 120.962 118.747 2.215 RESID 29 (K): HA 3.833 3.833 4.187 -0.354 RESID 29 (K): C 178.988 178.988 179.263 -0.275 RESID 29 (K): CA 59.001 59.001 58.116 0.885 RESID 29 (K): CB 33.765 33.765 32.779 0.986 RESID 29 (K): H 8.326 8.326 7.800 0.526 RESID 30 (L): N 113.735 113.735 119.634 -5.899 RESID 30 (L): HA 4.148 4.148 4.128 0.020 RESID 30 (L): C 175.849 175.849 177.563 -1.714 RESID 30 (L): CA 55.251 55.251 56.261 -1.010 RESID 30 (L): CB 41.460 41.460 41.387 0.073 RESID 30 (L): H 8.390 8.390 8.074 0.316 RESID 31 (K): N 116.451 116.451 115.469 0.982 RESID 31 (K): HA 3.640 3.640 3.872 -0.232 RESID 31 (K): C 176.422 176.422 177.110 -0.688 RESID 31 (K): CA 56.562 56.562 58.140 -1.578 RESID 31 (K): CB 32.147 32.147 32.445 -0.298 RESID 31 (K): H 6.864 6.864 7.808 -0.944 RESID 32 (T): N 116.245 116.245 115.675 0.570 RESID 32 (T): HA 4.492 4.492 4.687 -0.195 RESID 32 (T): CA 59.774 59.774 59.687 0.087 RESID 32 (T): CB 69.772 69.772 69.963 -0.191 RESID 32 (T): H 7.208 7.208 7.372 -0.164 RESID 33 (P): HA 4.228 4.228 4.623 -0.395 RESID 33 (P): C 176.358 176.358 176.036 0.322 RESID 33 (P): CA 63.381 63.381 62.373 1.008 RESID 33 (P): CB 32.235 32.235 32.363 -0.128 RESID 34 (R): N 123.301 123.301 120.064 3.237 RESID 34 (R): HA 4.740 4.740 4.703 0.037 RESID 34 (R): CA 53.276 53.276 52.412 0.864 RESID 34 (R): CB 32.121 32.121 29.073 3.048 RESID 34 (R): H 8.454 8.454 8.409 0.045 RESID 35 (P): HA 4.337 4.337 4.428 -0.091 RESID 35 (P): C 177.915 177.915 177.191 0.724 RESID 35 (P): CA 63.486 63.486 63.322 0.164 RESID 35 (P): CB 31.830 31.830 30.334 1.496 RESID 36 (G): N 110.579 110.579 112.513 -1.934 RESID 36 (G): C 174.396 174.396 174.484 -0.088 RESID 36 (G): CA 45.990 45.990 44.697 1.294 RESID 36 (G): H 8.818 8.818 8.302 0.516 RESID 37 (C): N 118.222 118.222 121.374 -3.152 RESID 37 (C): HA 4.696 4.696 4.438 0.258 RESID 37 (C): C 174.123 174.123 174.188 -0.065 RESID 37 (C): CA 58.205 58.205 60.868 -2.663 RESID 37 (C): CB 27.965 27.965 27.830 0.135 RESID 37 (C): H 7.714 7.714 7.872 -0.158 RESID 38 (Q): N 123.427 123.427 122.976 0.451 RESID 38 (Q): HA 4.305 4.305 4.675 -0.370 RESID 38 (Q): C 176.276 176.276 176.127 0.149 RESID 38 (Q): CA 57.749 57.749 55.809 1.940 RESID 38 (Q): CB 28.685 28.685 30.378 -1.693 RESID 38 (Q): H 8.822 8.822 8.436 0.386 RESID 39 (G): N 109.239 109.239 107.597 1.642 RESID 39 (G): C 174.870 174.870 175.424 -0.554 RESID 39 (G): CA 45.151 45.151 45.810 -0.659 RESID 39 (G): H 8.804 8.804 8.540 0.264 RESID 40 (Q): N 119.686 119.686 120.869 -1.183 RESID 40 (Q): HA 3.808 3.808 4.013 -0.205 RESID 40 (Q): C 176.371 176.371 177.224 -0.853 RESID 40 (Q): CA 59.556 59.556 59.591 -0.035 RESID 40 (Q): CB 28.727 28.727 28.724 0.003 RESID 40 (Q): H 8.393 8.393 8.135 0.258 RESID 41 (D): N 118.745 118.745 119.980 -1.235 RESID 41 (D): HA 4.423 4.423 4.280 0.143 RESID 41 (D): C 178.998 178.998 178.473 0.525 RESID 41 (D): CA 56.380 56.380 57.249 -0.869 RESID 41 (D): CB 39.338 39.338 39.934 -0.596 RESID 41 (D): H 8.378 8.378 8.510 -0.132 RESID 42 (L): N 124.709 124.709 119.562 5.147 RESID 42 (L): HA 3.943 3.943 4.037 -0.094 RESID 42 (L): C 177.927 177.927 178.710 -0.783 RESID 42 (L): CA 57.422 57.422 57.761 -0.339 RESID 42 (L): CB 41.248 41.248 41.213 0.035 RESID 42 (L): H 8.112 8.112 8.263 -0.151 RESID 43 (L): N 118.567 118.567 118.732 -0.165 RESID 43 (L): HA 4.106 4.106 3.735 0.371 RESID 43 (L): C 178.079 178.079 178.454 -0.375 RESID 43 (L): CA 57.399 57.399 57.017 0.382 RESID 43 (L): CB 40.594 40.594 41.299 -0.705 RESID 43 (L): H 8.000 8.000 7.262 0.738 RESID 44 (H): N 118.301 118.301 117.747 0.554 RESID 44 (H): HA 3.696 3.696 3.908 -0.212 RESID 44 (H): C 175.892 175.892 176.719 -0.827 RESID 44 (H): CA 61.411 61.411 59.101 2.310 RESID 44 (H): CB 29.643 29.643 30.264 -0.621 RESID 44 (H): H 8.680 8.680 8.668 0.012 RESID 45 (A): N 119.693 119.693 119.645 0.048 RESID 45 (A): HA 3.833 3.833 4.065 -0.232 RESID 45 (A): C 179.114 179.114 178.860 0.254 RESID 45 (A): CA 55.773 55.773 54.285 1.488 RESID 45 (A): CB 17.386 17.386 18.680 -1.294 RESID 45 (A): H 7.446 7.446 7.701 -0.255 RESID 46 (M): N 116.005 116.005 116.049 -0.044 RESID 46 (M): HA 3.775 3.775 4.144 -0.369 RESID 46 (M): C 177.728 177.728 177.041 0.687 RESID 46 (M): CA 60.106 60.106 57.259 2.847 RESID 46 (M): CB 33.824 33.824 32.153 1.671 RESID 46 (M): H 7.864 7.864 7.333 0.531 RESID 47 (V): N 121.171 121.171 120.720 0.451 RESID 47 (V): HA 3.244 3.244 3.486 -0.242 RESID 47 (V): C 177.376 177.376 177.084 0.292 RESID 47 (V): CA 67.275 67.275 65.134 2.141 RESID 47 (V): CB 31.207 31.207 32.115 -0.908 RESID 47 (V): H 8.403 8.403 7.789 0.614 RESID 48 (L): N 117.798 117.798 119.950 -2.152 RESID 48 (L): HA 3.748 3.748 3.861 -0.113 RESID 48 (L): C 179.538 179.538 179.300 0.238 RESID 48 (L): CA 58.339 58.339 57.960 0.379 RESID 48 (L): CB 41.153 41.153 40.340 0.813 RESID 48 (L): H 7.823 7.823 7.658 0.165 RESID 49 (L): N 118.085 118.085 119.077 -0.992 RESID 49 (L): HA 3.819 3.819 3.938 -0.119 RESID 49 (L): C 181.440 181.440 178.882 2.558 RESID 49 (L): CA 58.306 58.306 58.617 -0.312 RESID 49 (L): CB 41.133 41.133 41.498 -0.365 RESID 49 (L): H 7.844 7.844 7.829 0.015 RESID 50 (K): N 120.240 120.240 115.982 4.258 RESID 50 (K): HA 4.165 4.165 4.100 0.065 RESID 50 (K): C 178.310 178.310 178.213 0.097 RESID 50 (K): CA 56.179 56.179 58.670 -2.491 RESID 50 (K): CB 31.135 31.135 31.519 -0.384 RESID 50 (K): H 8.125 8.125 7.684 0.441 RESID 51 (L): N 120.032 120.032 114.515 5.517 RESID 51 (L): HA 4.311 4.311 4.381 -0.070 RESID 51 (L): C 177.207 177.207 178.300 -1.093 RESID 51 (L): CA 55.371 55.371 55.666 -0.295 RESID 51 (L): CB 43.630 43.630 42.715 0.915 RESID 51 (L): H 8.025 8.025 7.840 0.185 RESID 52 (G): N 108.071 108.071 105.176 2.895 RESID 52 (G): C 175.160 175.160 173.903 1.257 RESID 52 (G): CA 45.674 45.674 44.595 1.079 RESID 52 (G): H 7.900 7.900 8.200 -0.300 RESID 53 (Q): N 122.790 122.790 118.707 4.083 RESID 53 (Q): HA 4.612 4.612 4.694 -0.082 RESID 53 (Q): C 175.887 175.887 175.730 0.157 RESID 53 (Q): CA 54.062 54.062 54.106 -0.044 RESID 53 (Q): CB 26.062 26.062 27.587 -1.525 RESID 53 (Q): H 8.073 8.073 7.670 0.403 RESID 54 (E): N 120.601 120.601 122.553 -1.952 RESID 54 (E): HA 3.725 3.725 4.039 -0.314 RESID 54 (E): C 178.242 178.242 177.025 1.217 RESID 54 (E): CA 60.753 60.753 59.237 1.516 RESID 54 (E): CB 30.072 30.072 29.084 0.989 RESID 54 (E): H 7.753 7.753 8.645 -0.892 RESID 55 (T): N 116.391 116.391 116.013 0.378 RESID 55 (T): HA 3.871 3.871 3.932 -0.061 RESID 55 (T): C 176.644 176.644 176.218 0.426 RESID 55 (T): CA 67.028 67.028 66.876 0.151 RESID 55 (T): CB 68.161 68.161 68.511 -0.350 RESID 55 (T): H 8.517 8.517 8.416 0.101 RESID 56 (E): N 121.830 121.830 118.739 3.091 RESID 56 (E): HA 3.943 3.943 4.293 -0.350 RESID 56 (E): C 179.578 179.578 177.598 1.980 RESID 56 (E): CA 60.068 60.068 58.287 1.781 RESID 56 (E): CB 29.322 29.322 30.024 -0.702 RESID 56 (E): H 8.589 8.589 7.479 1.110 RESID 57 (A): N 122.430 122.430 123.255 -0.825 RESID 57 (A): HA 3.902 3.902 3.772 0.130 RESID 57 (A): C 179.389 179.389 179.662 -0.273 RESID 57 (A): CA 55.469 55.469 55.083 0.386 RESID 57 (A): CB 18.854 18.854 18.170 0.684 RESID 57 (A): H 8.625 8.625 7.852 0.773 RESID 58 (R): N 117.333 117.333 116.890 0.443 RESID 58 (R): HA 3.838 3.838 3.994 -0.156 RESID 58 (R): C 179.304 179.304 178.847 0.457 RESID 58 (R): CA 60.822 60.822 59.362 1.460 RESID 58 (R): CB 30.058 30.058 30.094 -0.036 RESID 58 (R): H 8.465 8.465 8.248 0.217 RESID 59 (I): N 121.120 121.120 120.898 0.222 RESID 59 (I): HA 3.761 3.761 3.761 0.000 RESID 59 (I): C 179.389 179.389 177.940 1.449 RESID 59 (I): CA 65.223 65.223 64.506 0.717 RESID 59 (I): CB 38.301 38.301 37.743 0.558 RESID 59 (I): H 7.746 7.746 8.194 -0.448 RESID 60 (S): N 117.548 117.548 114.835 2.713 RESID 60 (S): HA 4.252 4.252 4.191 0.062 RESID 60 (S): C 177.179 177.179 177.484 -0.305 RESID 60 (S): CA 62.616 62.616 61.468 1.149 RESID 60 (S): CB 62.765 62.765 62.711 0.054 RESID 60 (S): H 8.008 8.008 7.907 0.101 RESID 61 (L): N 120.438 120.438 121.682 -1.244 RESID 61 (L): HA 3.933 3.933 4.004 -0.071 RESID 61 (L): C 180.019 180.019 178.688 1.331 RESID 61 (L): CA 57.927 57.927 58.294 -0.367 RESID 61 (L): CB 41.239 41.239 41.906 -0.667 RESID 61 (L): H 8.687 8.687 8.457 0.230 RESID 62 (E): N 123.559 123.559 118.049 5.510 RESID 62 (E): HA 4.077 4.077 4.043 0.034 RESID 62 (E): C 179.190 179.190 176.895 2.295 RESID 62 (E): CA 59.308 59.308 58.093 1.215 RESID 62 (E): CB 28.857 28.857 29.457 -0.600 RESID 62 (E): H 8.303 8.303 8.157 0.146 RESID 63 (A): N 120.247 120.247 120.073 0.174 RESID 63 (A): HA 4.258 4.258 4.384 -0.126 RESID 63 (A): C 178.930 178.930 177.963 0.967 RESID 63 (A): CA 54.035 54.035 52.391 1.644 RESID 63 (A): CB 17.903 17.903 19.233 -1.330 RESID 63 (A): H 7.264 7.264 7.664 -0.400 RESID 64 (L): N 117.882 117.882 119.191 -1.309 RESID 64 (L): HA 4.501 4.501 4.546 -0.045 RESID 64 (L): C 177.475 177.475 176.753 0.722 RESID 64 (L): CA 53.929 53.929 53.829 0.100 RESID 64 (L): CB 42.710 42.710 41.844 0.866 RESID 64 (L): H 7.214 7.214 7.577 -0.363 RESID 65 (K): N 117.238 117.238 120.464 -3.226 RESID 65 (K): HA 4.016 4.016 3.983 0.033 RESID 65 (K): C 175.742 175.742 178.269 -2.527 RESID 65 (K): CA 59.157 59.157 58.801 0.356 RESID 65 (K): CB 32.395 32.395 31.753 0.642 RESID 65 (K): H 6.972 6.972 8.568 -1.596 RESID 66 (A): N 123.105 123.105 121.580 1.525 RESID 66 (A): HA 4.198 4.198 4.229 -0.031 RESID 66 (A): C 177.322 177.322 176.803 0.519 RESID 66 (A): CA 53.609 53.609 53.187 0.422 RESID 66 (A): CB 18.409 18.409 19.151 -0.742 RESID 66 (A): H 8.442 8.442 8.089 0.353 RESID 67 (D): N 119.782 119.782 118.036 1.746 RESID 67 (D): HA 4.700 4.700 4.554 0.146 RESID 67 (D): C 176.206 176.206 175.674 0.532 RESID 67 (D): CA 53.116 53.116 54.024 -0.908 RESID 67 (D): CB 42.974 42.974 40.836 2.138 RESID 67 (D): H 8.447 8.447 7.652 0.795 RESID 68 (A): N 128.893 128.893 125.821 3.072 RESID 68 (A): HA 3.867 3.867 4.211 -0.344 RESID 68 (A): C 180.524 180.524 178.384 2.140 RESID 68 (A): CA 55.476 55.476 54.143 1.333 RESID 68 (A): CB 19.226 19.226 19.246 -0.020 RESID 68 (A): H 9.029 9.029 8.552 0.477 RESID 69 (V): N 119.037 119.037 118.087 0.950 RESID 69 (V): HA 3.583 3.583 3.811 -0.228 RESID 69 (V): C 177.398 177.398 176.967 0.431 RESID 69 (V): CA 66.563 66.563 64.175 2.388 RESID 69 (V): CB 30.320 30.320 30.660 -0.340 RESID 69 (V): H 8.557 8.557 8.124 0.433 RESID 70 (A): N 123.436 123.436 120.079 3.357 RESID 70 (A): HA 3.816 3.816 4.175 -0.359 RESID 70 (A): C 180.426 180.426 177.982 2.444 RESID 70 (A): CA 55.556 55.556 54.185 1.371 RESID 70 (A): CB 19.095 19.095 18.187 0.908 RESID 70 (A): H 7.712 7.712 8.310 -0.598 RESID 71 (R): N 116.298 116.298 114.544 1.754 RESID 71 (R): HA 3.967 3.967 4.484 -0.517 RESID 71 (R): C 178.852 178.852 177.677 1.175 RESID 71 (R): CA 60.411 60.411 56.558 3.853 RESID 71 (R): CB 30.737 30.737 30.566 0.171 RESID 71 (R): H 8.006 8.006 7.429 0.577 RESID 72 (L): N 122.591 122.591 120.183 2.408 RESID 72 (L): HA 4.123 4.123 4.427 -0.304 RESID 72 (L): C 178.295 178.295 177.165 1.130 RESID 72 (L): CA 58.526 58.526 56.863 1.663 RESID 72 (L): CB 41.697 41.697 41.667 0.030 RESID 72 (L): H 7.542 7.542 7.467 0.075 RESID 73 (V): N 119.763 119.763 117.131 2.632 RESID 73 (V): HA 3.763 3.763 4.614 -0.851 RESID 73 (V): C 177.988 177.988 176.594 1.394 RESID 73 (V): CA 66.594 66.594 63.950 2.644 RESID 73 (V): CB 31.293 31.293 31.973 -0.680 RESID 73 (V): H 8.282 8.282 8.012 0.270 RESID 74 (A): N 121.123 121.123 122.848 -1.725 RESID 74 (A): HA 4.019 4.019 4.455 -0.436 RESID 74 (A): C 179.379 179.379 178.725 0.654 RESID 74 (A): CA 54.682 54.682 55.121 -0.439 RESID 74 (A): CB 18.052 18.052 19.410 -1.358 RESID 74 (A): H 8.389 8.389 7.571 0.818 RESID 75 (R): N 117.746 117.746 116.394 1.352 RESID 75 (R): HA 4.388 4.388 4.449 -0.061 RESID 75 (R): C 178.501 178.501 178.149 0.352 RESID 75 (R): CA 58.518 58.518 57.917 0.601 RESID 75 (R): CB 30.896 30.896 30.086 0.810 RESID 75 (R): H 8.060 8.060 7.848 0.212 RESID 76 (Q): N 116.893 116.893 120.256 -3.363 RESID 76 (Q): HA 3.936 3.936 4.045 -0.109 RESID 76 (Q): C 177.929 177.929 175.691 2.238 RESID 76 (Q): CA 58.122 58.122 58.224 -0.102 RESID 76 (Q): CB 28.429 28.429 28.594 -0.165 RESID 76 (Q): H 8.446 8.446 8.087 0.359 RESID 77 (W): N 115.089 115.089 118.600 -3.511 RESID 77 (W): HA 4.859 4.859 4.675 0.184 RESID 77 (W): C 175.976 175.976 178.053 -2.077 RESID 77 (W): CA 59.383 59.383 58.836 0.547 RESID 77 (W): CB 30.977 30.977 30.725 0.252 RESID 77 (W): H 8.239 8.239 7.765 0.474 RESID 78 (A): N 119.710 119.710 119.653 0.057 RESID 78 (A): HA 4.813 4.813 4.223 0.590 RESID 78 (A): C 177.056 177.056 177.938 -0.882 RESID 78 (A): CA 51.042 51.042 53.875 -2.833 RESID 78 (A): CB 20.809 20.809 19.008 1.801 RESID 78 (A): H 7.568 7.568 7.543 0.025 RESID 79 (G): N 107.532 107.532 105.504 2.028 RESID 79 (G): C 174.552 174.552 175.651 -1.099 RESID 79 (G): CA 46.759 46.759 45.573 1.186 RESID 79 (G): H 7.916 7.916 8.226 -0.310 RESID 80 (V): N 120.012 120.012 114.490 5.522 RESID 80 (V): HA 3.936 3.936 4.042 -0.106 RESID 80 (V): C 175.293 175.293 175.843 -0.550 RESID 80 (V): CA 62.394 62.394 63.121 -0.727 RESID 80 (V): CB 32.028 32.028 32.195 -0.167 RESID 80 (V): H 7.596 7.596 7.748 -0.152 RESID 81 (D): N 126.465 126.465 118.965 7.500 RESID 81 (D): HA 4.601 4.601 4.771 -0.170 RESID 81 (D): C 175.900 175.900 175.532 0.368 RESID 81 (D): CA 54.275 54.275 53.577 0.698 RESID 81 (D): CB 41.197 41.197 40.791 0.406 RESID 81 (D): H 8.430 8.430 8.499 -0.069 RESID 82 (S): N 115.688 115.688 112.612 3.076 RESID 82 (S): HA 4.527 4.527 4.355 0.172 RESID 82 (S): C 174.749 174.749 174.724 0.025 RESID 82 (S): CA 57.813 57.813 59.244 -1.431 RESID 82 (S): CB 64.274 64.274 61.844 2.430 RESID 82 (S): H 8.120 8.120 8.081 0.039 RESID 83 (T): N 115.318 115.318 106.435 8.883 RESID 83 (T): HA 4.313 4.313 4.039 0.274 RESID 83 (T): C 174.525 174.525 174.961 -0.436 RESID 83 (T): CA 62.125 62.125 63.819 -1.694 RESID 83 (T): CB 69.400 69.400 69.242 0.158 RESID 83 (T): H 8.296 8.296 8.060 0.236 RESID 84 (E): N 122.674 122.674 120.232 2.442 RESID 84 (E): HA 4.223 4.223 4.469 -0.246 RESID 84 (E): C 175.704 175.704 175.036 0.668 RESID 84 (E): CA 56.278 56.278 54.924 1.354 RESID 84 (E): CB 30.509 30.509 30.606 -0.097 RESID 84 (E): H 8.292 8.292 7.706 0.586 RESID 85 (D): N 123.022 123.022 119.929 3.093 RESID 85 (D): HA 4.831 4.831 4.896 -0.065 RESID 85 (D): CA 52.701 52.701 51.753 0.948 RESID 85 (D): CB 40.972 40.972 41.807 -0.835 RESID 85 (D): H 8.369 8.369 8.492 -0.123 RESID 86 (P): HA 4.387 4.387 4.648 -0.261 RESID 86 (P): C 176.488 176.488 175.850 0.638 RESID 86 (P): CA 63.408 63.408 62.866 0.542 RESID 86 (P): CB 32.010 32.010 30.456 1.554 RESID 87 (E): N 119.923 119.923 121.328 -1.405 RESID 87 (E): HA 4.316 4.316 4.618 -0.302 RESID 87 (E): C 175.945 175.945 175.144 0.801 RESID 87 (E): CA 55.748 55.748 54.603 1.145 RESID 87 (E): CB 31.103 31.103 32.157 -1.054 RESID 87 (E): H 8.147 8.147 8.168 -0.021 RESID 88 (E): N 123.715 123.715 121.058 2.657 RESID 88 (E): HA 4.524 4.524 4.722 -0.198 RESID 88 (E): CA 54.394 54.394 53.849 0.545 RESID 88 (E): CB 29.796 29.796 30.315 -0.519 RESID 88 (E): H 8.535 8.535 8.432 0.103 RESID 89 (P): HA 4.673 4.673 4.663 0.010 RESID 89 (P): CA 61.531 61.531 61.337 0.194 RESID 89 (P): CB 31.575 31.575 31.457 0.118 RESID 90 (P): HA 4.475 4.475 4.511 -0.036 RESID 90 (P): C 178.075 178.075 176.100 1.975 RESID 90 (P): CA 64.211 64.211 64.051 0.160 RESID 90 (P): CB 31.963 31.963 31.926 0.037 RESID 91 (D): N 117.462 117.462 118.022 -0.560 RESID 91 (D): HA 5.047 5.047 5.045 0.002 RESID 91 (D): C 177.630 177.630 177.636 -0.006 RESID 91 (D): CA 54.012 54.012 53.032 0.980 RESID 91 (D): CB 40.281 40.281 40.533 -0.253 RESID 91 (D): H 8.698 8.698 8.317 0.381 RESID 92 (V): N 121.506 121.506 120.461 1.045 RESID 92 (V): HA 4.002 4.002 3.718 0.284 RESID 92 (V): C 175.925 175.925 177.487 -1.562 RESID 92 (V): CA 65.261 65.261 67.056 -1.795 RESID 92 (V): CB 32.046 32.046 30.427 1.619 RESID 92 (V): H 7.871 7.871 7.593 0.278 RESID 93 (S): N 116.700 116.700 115.872 0.828 RESID 93 (S): HA 3.991 3.991 4.263 -0.272 RESID 93 (S): C 177.348 177.348 176.498 0.850 RESID 93 (S): CA 62.476 62.476 61.366 1.110 RESID 93 (S): CB 61.943 61.943 62.828 -0.884 RESID 93 (S): H 9.011 9.011 8.608 0.403 RESID 94 (W): N 127.970 127.970 123.294 4.676 RESID 94 (W): HA 4.407 4.407 4.285 0.122 RESID 94 (W): C 177.839 177.839 177.969 -0.130 RESID 94 (W): CA 58.506 58.506 60.236 -1.730 RESID 94 (W): CB 29.988 29.988 28.063 1.925 RESID 94 (W): H 7.721 7.721 8.241 -0.520 RESID 95 (A): N 122.881 122.881 120.574 2.307 RESID 95 (A): HA 3.990 3.990 3.890 0.100 RESID 95 (A): C 180.183 180.183 179.765 0.418 RESID 95 (A): CA 55.911 55.911 55.338 0.573 RESID 95 (A): CB 18.651 18.651 18.286 0.365 RESID 95 (A): H 8.205 8.205 8.408 -0.203 RESID 96 (V): N 117.023 117.023 118.433 -1.410 RESID 96 (V): HA 3.416 3.416 3.648 -0.232 RESID 96 (V): C 177.239 177.239 178.456 -1.217 RESID 96 (V): CA 67.338 67.338 66.174 1.164 RESID 96 (V): CB 31.671 31.671 30.691 0.980 RESID 96 (V): H 8.844 8.844 7.518 1.326 RESID 97 (A): N 122.999 122.999 123.404 -0.405 RESID 97 (A): HA 3.727 3.727 3.734 -0.007 RESID 97 (A): C 178.285 178.285 179.349 -1.064 RESID 97 (A): CA 55.999 55.999 55.127 0.873 RESID 97 (A): CB 14.195 14.195 18.117 -3.922 RESID 97 (A): H 7.568 7.568 8.659 -1.091 RESID 98 (R): N 116.176 116.176 118.321 -2.145 RESID 98 (R): HA 4.066 4.066 4.235 -0.169 RESID 98 (R): C 180.142 180.142 179.680 0.462 RESID 98 (R): CA 60.281 60.281 59.241 1.040 RESID 98 (R): CB 30.211 30.211 30.016 0.195 RESID 98 (R): H 7.847 7.847 8.596 -0.749 RESID 99 (L): N 119.745 119.745 122.053 -2.308 RESID 99 (L): HA 4.033 4.033 4.236 -0.203 RESID 99 (L): C 178.949 178.949 177.881 1.068 RESID 99 (L): CA 58.336 58.336 57.772 0.564 RESID 99 (L): CB 41.822 41.822 41.914 -0.092 RESID 99 (L): H 8.458 8.458 8.257 0.201 RESID 100 (Y): N 117.730 117.730 117.103 0.627 RESID 100 (Y): HA 3.868 3.868 4.271 -0.403 RESID 100 (Y): C 178.607 178.607 177.651 0.956 RESID 100 (Y): CA 63.505 63.505 60.723 2.782 RESID 100 (Y): CB 38.070 38.070 37.946 0.124 RESID 100 (Y): H 8.941 8.941 8.582 0.359 RESID 101 (H): N 119.797 119.797 118.686 1.111 RESID 101 (H): HA 4.523 4.523 4.431 0.092 RESID 101 (H): C 176.559 176.559 175.571 0.988 RESID 101 (H): CA 61.166 61.166 58.008 3.158 RESID 101 (H): CB 31.451 31.451 29.821 1.630 RESID 101 (H): H 8.610 8.610 8.277 0.333 RESID 102 (L): N 118.531 118.531 117.636 0.895 RESID 102 (L): HA 3.805 3.805 4.082 -0.277 RESID 102 (L): C 179.429 179.429 178.531 0.898 RESID 102 (L): CA 57.882 57.882 55.572 2.310 RESID 102 (L): CB 42.020 42.020 42.363 -0.343 RESID 102 (L): H 7.335 7.335 7.296 0.039 RESID 103 (L): N 117.525 117.525 120.904 -3.379 RESID 103 (L): HA 3.739 3.739 4.299 -0.560 RESID 103 (L): C 178.774 178.774 178.170 0.604 RESID 103 (L): CA 58.110 58.110 57.480 0.630 RESID 103 (L): CB 42.030 42.030 41.335 0.695 RESID 103 (L): H 8.465 8.465 7.524 0.941 RESID 104 (A): N 122.967 122.967 118.191 4.776 RESID 104 (A): HA 4.440 4.440 4.542 -0.102 RESID 104 (A): C 182.971 182.971 178.204 4.767 RESID 104 (A): CA 54.971 54.971 53.153 1.818 RESID 104 (A): CB 17.514 17.514 18.569 -1.055 RESID 104 (A): H 8.590 8.590 7.547 1.043 RESID 105 (E): N 122.966 122.966 116.663 6.303 RESID 105 (E): HA 4.002 4.002 4.351 -0.349 RESID 105 (E): C 178.604 178.604 177.366 1.238 RESID 105 (E): CA 59.395 59.395 57.106 2.289 RESID 105 (E): CB 29.794 29.794 30.033 -0.239 RESID 105 (E): H 8.438 8.438 7.921 0.517 RESID 106 (E): N 115.233 115.233 116.469 -1.236 RESID 106 (E): HA 4.405 4.405 4.486 -0.081 RESID 106 (E): C 174.792 174.792 176.179 -1.387 RESID 106 (E): CA 55.097 55.097 56.030 -0.933 RESID 106 (E): CB 28.976 28.976 30.710 -1.734 RESID 106 (E): H 7.407 7.407 7.581 -0.174 RESID 107 (K): N 113.470 113.470 114.266 -0.796 RESID 107 (K): HA 4.061 4.061 4.025 0.036 RESID 107 (K): C 176.354 176.354 175.880 0.474 RESID 107 (K): CA 57.158 57.158 56.557 0.601 RESID 107 (K): CB 28.274 28.274 29.543 -1.269 RESID 107 (K): H 8.007 8.007 7.947 0.060 RESID 108 (L): N 116.464 116.464 116.266 0.198 RESID 108 (L): HA 4.365 4.365 4.313 0.052 RESID 108 (L): C 175.618 175.618 176.446 -0.828 RESID 108 (L): CA 55.105 55.105 56.165 -1.060 RESID 108 (L): CB 42.410 42.410 43.166 -0.756 RESID 108 (L): H 8.486 8.486 8.321 0.165 RESID 109 (C): N 112.678 112.678 115.434 -2.756 RESID 109 (C): HA 4.996 4.996 4.883 0.113 RESID 109 (C): CA 54.523 54.523 55.451 -0.928 RESID 109 (C): CB 28.860 28.860 30.177 -1.317 RESID 109 (C): H 7.456 7.456 7.388 0.068 RESID 110 (P): HA 4.560 4.560 4.452 0.108 RESID 110 (P): C 177.619 177.619 177.353 0.266 RESID 110 (P): CA 62.725 62.725 62.757 -0.032 RESID 110 (P): CB 32.413 32.413 32.234 0.179 RESID 111 (A): N 126.794 126.794 124.611 2.183 RESID 111 (A): HA 3.971 3.971 4.047 -0.076 RESID 111 (A): C 179.200 179.200 178.919 0.281 RESID 111 (A): CA 55.301 55.301 54.375 0.926 RESID 111 (A): CB 17.909 17.909 18.177 -0.268 RESID 111 (A): H 8.966 8.966 8.612 0.354 RESID 112 (S): N 111.548 111.548 114.119 -2.571 RESID 112 (S): HA 4.265 4.265 4.187 0.078 RESID 112 (S): C 176.764 176.764 176.105 0.659 RESID 112 (S): CA 60.887 60.887 60.859 0.028 RESID 112 (S): CB 61.877 61.877 62.605 -0.728 RESID 112 (S): H 8.382 8.382 8.323 0.059 RESID 113 (L): N 120.782 120.782 121.264 -0.482 RESID 113 (L): HA 4.196 4.196 4.388 -0.192 RESID 113 (L): C 179.317 179.317 177.925 1.392 RESID 113 (L): CA 57.368 57.368 56.340 1.028 RESID 113 (L): CB 42.376 42.376 41.544 0.832 RESID 113 (L): H 7.447 7.447 8.261 -0.814 RESID 114 (R): N 119.705 119.705 120.667 -0.962 RESID 114 (R): HA 4.075 4.075 3.860 0.215 RESID 114 (R): C 177.762 177.762 178.291 -0.529 RESID 114 (R): CA 59.708 59.708 59.938 -0.230 RESID 114 (R): CB 27.948 27.948 29.933 -1.985 RESID 114 (R): H 7.196 7.196 7.737 -0.541 RESID 115 (D): N 121.346 121.346 119.116 2.230 RESID 115 (D): HA 4.833 4.833 4.815 0.018 RESID 115 (D): C 178.631 178.631 178.216 0.415 RESID 115 (D): CA 58.149 58.149 58.161 -0.012 RESID 115 (D): CB 39.862 39.862 40.687 -0.825 RESID 115 (D): H 7.857 7.857 7.786 0.071 RESID 116 (V): N 118.999 118.999 120.070 -1.071 RESID 116 (V): HA 3.805 3.805 3.646 0.159 RESID 116 (V): C 178.229 178.229 177.858 0.371 RESID 116 (V): CA 66.186 66.186 66.064 0.122 RESID 116 (V): CB 32.101 32.101 31.089 1.012 RESID 116 (V): H 8.106 8.106 7.362 0.744 RESID 117 (A): N 121.897 121.897 122.231 -0.334 RESID 117 (A): HA 3.823 3.823 3.933 -0.110 RESID 117 (A): C 181.836 181.836 179.413 2.423 RESID 117 (A): CA 55.590 55.590 54.980 0.610 RESID 117 (A): CB 18.080 18.080 18.072 0.008 RESID 117 (A): H 8.166 8.166 8.346 -0.180 RESID 118 (Y): N 119.200 119.200 118.831 0.369 RESID 118 (Y): HA 3.993 3.993 4.031 -0.038 RESID 118 (Y): C 178.365 178.365 178.492 -0.127 RESID 118 (Y): CA 65.149 65.149 60.472 4.676 RESID 118 (Y): CB 38.308 38.308 37.883 0.425 RESID 118 (Y): H 8.753 8.753 7.556 1.197 RESID 119 (Q): N 120.500 120.500 118.108 2.392 RESID 119 (Q): HA 3.979 3.979 3.868 0.111 RESID 119 (Q): C 179.265 179.265 178.436 0.829 RESID 119 (Q): CA 60.011 60.011 59.391 0.620 RESID 119 (Q): CB 28.352 28.352 28.508 -0.156 RESID 119 (Q): H 8.767 8.767 8.818 -0.051 RESID 120 (E): N 119.710 119.710 117.440 2.270 RESID 120 (E): HA 4.239 4.239 4.120 0.119 RESID 120 (E): C 179.361 179.361 178.285 1.076 RESID 120 (E): CA 58.524 58.524 58.494 0.030 RESID 120 (E): CB 29.108 29.108 29.036 0.072 RESID 120 (E): H 8.468 8.468 8.051 0.417 RESID 121 (A): N 124.916 124.916 121.230 3.686 RESID 121 (A): HA 4.270 4.270 4.343 -0.073 RESID 121 (A): C 178.468 178.468 179.288 -0.820 RESID 121 (A): CA 54.939 54.939 54.497 0.442 RESID 121 (A): CB 16.919 16.919 18.977 -2.058 RESID 121 (A): H 7.858 7.858 8.004 -0.146 RESID 122 (V): N 119.263 119.263 118.236 1.027 RESID 122 (V): HA 3.269 3.269 3.665 -0.396 RESID 122 (V): C 178.487 178.487 177.217 1.270 RESID 122 (V): CA 67.130 67.130 65.733 1.397 RESID 122 (V): CB 31.467 31.467 31.690 -0.223 RESID 122 (V): H 8.480 8.480 7.917 0.563 RESID 123 (R): N 121.580 121.580 119.105 2.475 RESID 123 (R): HA 3.949 3.949 4.191 -0.242 RESID 123 (R): C 179.253 179.253 178.322 0.931 RESID 123 (R): CA 60.050 60.050 58.754 1.296 RESID 123 (R): CB 30.044 30.044 28.967 1.077 RESID 123 (R): H 8.315 8.315 8.722 -0.407 RESID 124 (T): N 117.270 117.270 115.938 1.332 RESID 124 (T): HA 3.842 3.842 4.180 -0.338 RESID 124 (T): C 177.007 177.007 176.336 0.671 RESID 124 (T): CA 67.265 67.265 65.520 1.745 RESID 124 (T): CB 68.514 68.514 68.738 -0.224 RESID 124 (T): H 8.245 8.245 7.596 0.649 RESID 125 (L): N 122.795 122.795 121.006 1.789 RESID 125 (L): HA 3.963 3.963 4.163 -0.200 RESID 125 (L): C 179.697 179.697 178.731 0.966 RESID 125 (L): CA 61.502 61.502 57.784 3.718 RESID 125 (L): CB 41.388 41.388 41.840 -0.452 RESID 125 (L): H 8.559 8.559 7.618 0.941 RESID 126 (S): N 114.738 114.738 115.071 -0.333 RESID 126 (S): HA 4.279 4.279 4.175 0.104 RESID 126 (S): C 178.291 178.291 176.572 1.719 RESID 126 (S): CA 61.747 61.747 61.316 0.431 RESID 126 (S): CB 62.745 62.745 62.954 -0.209 RESID 126 (S): H 8.730 8.730 8.555 0.175 RESID 127 (S): N 117.148 117.148 116.872 0.276 RESID 127 (S): HA 4.319 4.319 4.295 0.024 RESID 127 (S): C 174.474 174.474 175.607 -1.133 RESID 127 (S): CA 61.392 61.392 60.851 0.541 RESID 127 (S): CB 63.190 63.190 63.364 -0.174 RESID 127 (S): H 8.018 8.018 8.138 -0.120 RESID 128 (R): N 116.741 116.741 117.560 -0.819 RESID 128 (R): HA 4.769 4.769 4.569 0.200 RESID 128 (R): C 174.919 174.919 175.501 -0.582 RESID 128 (R): CA 54.534 54.534 55.705 -1.171 RESID 128 (R): CB 30.715 30.715 30.697 0.018 RESID 128 (R): H 7.086 7.086 7.455 -0.369 RESID 129 (D): N 120.967 120.967 119.029 1.938 RESID 129 (D): HA 4.338 4.338 4.308 0.030 RESID 129 (D): C 175.052 175.052 175.693 -0.641 RESID 129 (D): CA 55.105 55.105 55.621 -0.516 RESID 129 (D): CB 39.381 39.381 39.578 -0.197 RESID 129 (D): H 8.020 8.020 7.599 0.421 RESID 130 (D): N 117.331 117.331 118.516 -1.185 RESID 130 (D): HA 4.494 4.494 4.542 -0.048 RESID 130 (D): C 178.975 178.975 177.883 1.092 RESID 130 (D): CA 55.234 55.234 54.276 0.958 RESID 130 (D): CB 45.115 45.115 42.152 2.963 RESID 130 (D): H 7.825 7.825 8.266 -0.441 RESID 131 (H): N 127.457 127.457 118.728 8.729 RESID 131 (H): HA 4.625 4.625 4.525 0.100 RESID 131 (H): C 176.258 176.258 174.926 1.332 RESID 131 (H): CA 58.290 58.290 57.772 0.518 RESID 131 (H): CB 29.040 29.040 30.108 -1.068 RESID 131 (H): H 9.221 9.221 8.839 0.382 RESID 132 (R): N 120.735 120.735 119.482 1.253 RESID 132 (R): HA 4.618 4.618 4.365 0.253 RESID 132 (R): C 175.687 175.687 176.705 -1.018 RESID 132 (R): CA 55.707 55.707 55.607 0.100 RESID 132 (R): CB 29.267 29.267 29.472 -0.205 RESID 132 (R): H 9.479 9.479 8.434 1.045 RESID 133 (L): N 120.131 120.131 122.377 -2.246 RESID 133 (L): HA 3.675 3.675 4.112 -0.437 RESID 133 (L): C 177.272 177.272 177.757 -0.485 RESID 133 (L): CA 58.704 58.704 58.165 0.539 RESID 133 (L): CB 42.026 42.026 41.389 0.637 RESID 133 (L): H 7.660 7.660 7.330 0.330 RESID 134 (G): N 105.830 105.830 105.523 0.307 RESID 134 (G): C 176.033 176.033 175.561 0.472 RESID 134 (G): CA 47.300 47.300 47.217 0.083 RESID 134 (G): H 8.645 8.645 8.640 0.005 RESID 135 (E): N 123.418 123.418 119.701 3.717 RESID 135 (E): HA 4.162 4.162 4.158 0.004 RESID 135 (E): C 179.586 179.586 177.636 1.950 RESID 135 (E): CA 59.062 59.062 58.252 0.810 RESID 135 (E): CB 29.711 29.711 29.397 0.314 RESID 135 (E): H 7.631 7.631 8.191 -0.560 RESID 136 (L): N 122.139 122.139 120.073 2.066 RESID 136 (L): HA 3.695 3.695 4.078 -0.383 RESID 136 (L): C 177.748 177.748 178.087 -0.339 RESID 136 (L): CA 57.835 57.835 56.856 0.979 RESID 136 (L): CB 39.188 39.188 41.625 -2.437 RESID 136 (L): H 7.799 7.799 7.678 0.121 RESID 137 (Q): N 118.421 118.421 117.062 1.359 RESID 137 (Q): HA 3.669 3.669 3.771 -0.102 RESID 137 (Q): C 178.731 178.731 177.135 1.596 RESID 137 (Q): CA 60.022 60.022 57.684 2.338 RESID 137 (Q): CB 28.433 28.433 27.562 0.871 RESID 137 (Q): H 9.050 9.050 7.928 1.122 RESID 138 (D): N 119.712 119.712 115.411 4.301 RESID 138 (D): HA 4.324 4.324 4.505 -0.181 RESID 138 (D): C 177.749 177.749 176.724 1.025 RESID 138 (D): CA 57.530 57.530 55.012 2.518 RESID 138 (D): CB 40.716 40.716 40.885 -0.169 RESID 138 (D): H 7.968 7.968 7.422 0.546 RESID 139 (E): N 122.678 122.678 121.281 1.397 RESID 139 (E): HA 3.955 3.955 4.317 -0.362 RESID 139 (E): C 177.616 177.616 177.747 -0.131 RESID 139 (E): CA 59.675 59.675 58.264 1.411 RESID 139 (E): CB 31.055 31.055 30.765 0.290 RESID 139 (E): H 7.933 7.933 7.985 -0.052 RESID 140 (A): N 120.408 120.408 121.358 -0.950 RESID 140 (A): HA 2.521 2.521 2.678 -0.157 RESID 140 (A): C 179.032 179.032 178.661 0.371 RESID 140 (A): CA 54.548 54.548 54.195 0.353 RESID 140 (A): CB 18.714 18.714 17.570 1.144 RESID 140 (A): H 8.873 8.873 8.305 0.568 RESID 141 (R): N 117.305 117.305 116.994 0.311 RESID 141 (R): HA 3.742 3.742 4.020 -0.278 RESID 141 (R): C 179.049 179.049 178.374 0.675 RESID 141 (R): CA 59.292 59.292 58.637 0.655 RESID 141 (R): CB 29.943 29.943 30.070 -0.126 RESID 141 (R): H 8.019 8.019 8.002 0.017 RESID 142 (N): N 116.961 116.961 117.114 -0.153 RESID 142 (N): HA 4.336 4.336 4.469 -0.133 RESID 142 (N): C 177.219 177.219 176.574 0.645 RESID 142 (N): CA 56.168 56.168 55.446 0.722 RESID 142 (N): CB 39.222 39.222 38.157 1.065 RESID 142 (N): H 7.723 7.723 7.726 -0.003 RESID 143 (R): N 116.318 116.318 118.701 -2.383 RESID 143 (R): HA 4.001 4.001 4.232 -0.231 RESID 143 (R): C 177.773 177.773 178.285 -0.512 RESID 143 (R): CA 57.554 57.554 57.633 -0.079 RESID 143 (R): CB 31.080 31.080 29.967 1.113 RESID 143 (R): H 8.141 8.141 7.744 0.397 RESID 144 (C): N 112.833 112.833 116.758 -3.925 RESID 144 (C): HA 4.313 4.313 4.379 -0.066 RESID 144 (C): C 175.801 175.801 175.997 -0.196 RESID 144 (C): CA 59.159 59.159 61.851 -2.692 RESID 144 (C): CB 28.555 28.555 28.088 0.467 RESID 144 (C): H 8.025 8.025 8.013 0.012 RESID 145 (G): N 107.562 107.562 108.025 -0.463 RESID 145 (G): C 174.284 174.284 173.295 0.989 RESID 145 (G): CA 46.023 46.023 44.994 1.029 RESID 145 (G): H 7.594 7.594 7.906 -0.312 RESID 146 (W): N 117.830 117.830 119.843 -2.013 RESID 146 (W): HA 4.716 4.716 4.985 -0.269 RESID 146 (W): C 175.221 175.221 174.724 0.497 RESID 146 (W): CA 55.637 55.637 55.173 0.464 RESID 146 (W): CB 29.723 29.723 30.399 -0.676 RESID 146 (W): H 7.402 7.402 7.624 -0.222 RESID 147 (D): N 119.226 119.226 119.408 -0.182 RESID 147 (D): HA 4.523 4.523 4.557 -0.034 RESID 147 (D): C 175.947 175.947 175.969 -0.022 RESID 147 (D): CA 54.157 54.157 52.311 1.846 RESID 147 (D): CB 40.484 40.484 39.774 0.710 RESID 147 (D): H 8.595 8.595 8.352 0.243 RESID 148 (I): N 121.747 121.747 119.895 1.852 RESID 148 (I): HA 3.683 3.683 3.260 0.423 RESID 148 (I): C 175.837 175.837 176.225 -0.388 RESID 148 (I): CA 61.348 61.348 62.121 -0.773 RESID 148 (I): CB 38.323 38.323 37.145 1.178 RESID 148 (I): H 7.697 7.697 6.971 0.726 RESID 149 (A): N 125.370 125.370 118.878 6.492 RESID 149 (A): HA 4.274 4.274 4.015 0.259 RESID 149 (A): C 177.665 177.665 177.937 -0.272 RESID 149 (A): CA 52.402 52.402 53.327 -0.925 RESID 149 (A): CB 19.439 19.439 18.920 0.519 RESID 149 (A): H 8.122 8.122 7.980 0.142 RESID 150 (G): N 107.255 107.255 105.479 1.776 RESID 150 (G): C 173.228 173.228 173.535 -0.307 RESID 150 (G): CA 44.969 44.969 44.476 0.493 RESID 150 (G): H 7.981 7.981 7.544 0.437 RESID 151 (D): N 121.130 121.130 120.980 0.150 RESID 151 (D): HA 4.789 4.789 4.564 0.225 RESID 151 (D): CA 52.113 52.113 53.256 -1.143 RESID 151 (D): CB 41.415 41.415 40.725 0.690 RESID 151 (D): H 8.130 8.130 7.775 0.355 RESID 152 (P): HA 4.353 4.353 4.392 -0.039 RESID 152 (P): C 177.633 177.633 176.507 1.126 RESID 152 (P): CA 63.980 63.980 63.626 0.354 RESID 152 (P): CB 31.921 31.921 32.607 -0.686 RESID 153 (G): N 108.092 108.092 105.646 2.446 RESID 153 (G): C 174.336 174.336 174.748 -0.412 RESID 153 (G): CA 45.403 45.403 45.177 0.226 RESID 153 (G): H 8.498 8.498 8.227 0.271 RESID 154 (S): N 115.423 115.423 113.269 2.154 RESID 154 (S): HA 4.420 4.420 4.235 0.185 RESID 154 (S): C 174.223 174.223 174.881 -0.658 RESID 154 (S): CA 58.449 58.449 59.137 -0.688 RESID 154 (S): CB 63.971 63.971 61.702 2.269 RESID 154 (S): H 7.939 7.939 8.501 -0.562 RESID 155 (I): N 122.386 122.386 116.519 5.867 RESID 155 (I): HA 4.156 4.156 4.704 -0.548 RESID 155 (I): C 175.269 175.269 176.235 -0.966 RESID 155 (I): CA 61.377 61.377 59.793 1.584 RESID 155 (I): CB 38.498 38.498 39.373 -0.875 RESID 155 (I): H 7.971 7.971 7.818 0.153 N HA C CA CB H RESID 2 (A): 3.800 -0.528 1.967 0.688 -1.784 -0.563 RESID 3 (C): -0.306 -0.045 1.425 -0.747 0.263 -0.367 RESID 4 (T): 4.998 -0.145 0.404 1.223 -0.304 0.755 RESID 5 (G): 1.280 ----- ----- -0.424 ----- -0.411 RESID 6 (P): ----- -0.258 -0.014 0.649 -1.088 ----- RESID 7 (S): 5.063 0.004 -1.322 -0.115 0.378 0.370 RESID 8 (L): -1.322 -0.095 ----- -0.457 -1.089 1.024 RESID 9 (P): ----- -0.379 1.060 0.876 -0.524 ----- RESID 10 (S): -0.892 0.059 -0.100 0.477 -0.180 -0.444 RESID 11 (A): 4.059 -0.218 0.010 0.781 -0.980 0.363 RESID 12 (F): -2.414 -0.213 1.111 0.576 -0.745 -0.362 RESID 13 (D): -0.871 -0.160 0.807 -0.276 -0.699 -0.542 RESID 14 (I): 4.356 -0.152 2.113 1.685 -0.444 0.320 RESID 15 (L): -0.822 -0.208 -0.520 0.131 -0.063 0.342 RESID 16 (G): -1.782 ----- 0.563 0.635 ----- 0.415 RESID 17 (A): 0.278 -0.236 0.888 0.605 0.477 0.283 RESID 18 (A): -1.152 -0.271 1.497 1.361 -1.809 -0.154 RESID 19 (G): -1.620 ----- -0.275 -1.382 ----- 0.067 RESID 20 (Q): -2.578 -0.061 0.273 0.714 0.512 -0.103 RESID 21 (D): 0.593 0.081 1.066 0.302 0.316 -0.180 RESID 22 (K): 1.922 0.115 -0.052 -1.265 -1.075 0.049 RESID 23 (L): -0.659 -0.047 0.351 0.859 0.152 0.363 RESID 24 (L): 0.853 0.277 0.547 0.075 0.318 1.120 RESID 25 (Y): 1.469 0.261 0.671 -0.417 -0.532 -0.989 RESID 26 (L): 2.367 0.839 -0.974 0.035 0.895 0.891 RESID 27 (K): 1.765 -0.122 -2.103 0.337 0.066 0.341 RESID 28 (H): -3.078 0.103 0.142 -0.428 0.576 -1.072 RESID 29 (K): 2.215 -0.354 -0.275 0.885 0.986 0.526 RESID 30 (L): -5.899 0.020 -1.714 -1.010 0.073 0.316 RESID 31 (K): 0.982 -0.232 -0.688 -1.578 -0.298 -0.944 RESID 32 (T): 0.570 -0.195 ----- 0.087 -0.191 -0.164 RESID 33 (P): ----- -0.395 0.322 1.008 -0.128 ----- RESID 34 (R): 3.237 0.037 ----- 0.864 3.048 0.045 RESID 35 (P): ----- -0.091 0.724 0.164 1.496 ----- RESID 36 (G): -1.934 ----- -0.088 1.294 ----- 0.516 RESID 37 (C): -3.152 0.258 -0.065 -2.663 0.135 -0.158 RESID 38 (Q): 0.451 -0.370 0.149 1.940 -1.693 0.386 RESID 39 (G): 1.642 ----- -0.554 -0.659 ----- 0.264 RESID 40 (Q): -1.183 -0.205 -0.853 -0.035 0.003 0.258 RESID 41 (D): -1.235 0.143 0.525 -0.869 -0.596 -0.132 RESID 42 (L): 5.147 -0.094 -0.783 -0.339 0.035 -0.151 RESID 43 (L): -0.165 0.371 -0.375 0.382 -0.705 0.738 RESID 44 (H): 0.554 -0.212 -0.827 2.310 -0.621 0.012 RESID 45 (A): 0.048 -0.232 0.254 1.488 -1.294 -0.255 RESID 46 (M): -0.044 -0.369 0.687 2.847 1.671 0.531 RESID 47 (V): 0.451 -0.242 0.292 2.141 -0.908 0.614 RESID 48 (L): -2.152 -0.113 0.238 0.379 0.813 0.165 RESID 49 (L): -0.992 -0.119 2.558 -0.312 -0.365 0.015 RESID 50 (K): 4.258 0.065 0.097 -2.491 -0.384 0.441 RESID 51 (L): 5.517 -0.070 -1.093 -0.295 0.915 0.185 RESID 52 (G): 2.895 ----- 1.257 1.079 ----- -0.300 RESID 53 (Q): 4.083 -0.082 0.157 -0.044 -1.525 0.403 RESID 54 (E): -1.952 -0.314 1.217 1.516 0.989 -0.892 RESID 55 (T): 0.378 -0.061 0.426 0.151 -0.350 0.101 RESID 56 (E): 3.091 -0.350 1.980 1.781 -0.702 1.110 RESID 57 (A): -0.825 0.130 -0.273 0.386 0.684 0.773 RESID 58 (R): 0.443 -0.156 0.457 1.460 -0.036 0.217 RESID 59 (I): 0.222 0.000 1.449 0.717 0.558 -0.448 RESID 60 (S): 2.713 0.062 -0.305 1.149 0.054 0.101 RESID 61 (L): -1.244 -0.071 1.331 -0.367 -0.667 0.230 RESID 62 (E): 5.510 0.034 2.295 1.215 -0.600 0.146 RESID 63 (A): 0.174 -0.126 0.967 1.644 -1.330 -0.400 RESID 64 (L): -1.309 -0.045 0.722 0.100 0.866 -0.363 RESID 65 (K): -3.226 0.033 -2.527 0.356 0.642 -1.596 RESID 66 (A): 1.525 -0.031 0.519 0.422 -0.742 0.353 RESID 67 (D): 1.746 0.146 0.532 -0.908 2.138 0.795 RESID 68 (A): 3.072 -0.344 2.140 1.333 -0.020 0.477 RESID 69 (V): 0.950 -0.228 0.431 2.388 -0.340 0.433 RESID 70 (A): 3.357 -0.359 2.444 1.371 0.908 -0.598 RESID 71 (R): 1.754 -0.517 1.175 3.853 0.171 0.577 RESID 72 (L): 2.408 -0.304 1.130 1.663 0.030 0.075 RESID 73 (V): 2.632 -0.851 1.394 2.644 -0.680 0.270 RESID 74 (A): -1.725 -0.436 0.654 -0.439 -1.358 0.818 RESID 75 (R): 1.352 -0.061 0.352 0.601 0.810 0.212 RESID 76 (Q): -3.363 -0.109 2.238 -0.102 -0.165 0.359 RESID 77 (W): -3.511 0.184 -2.077 0.547 0.252 0.474 RESID 78 (A): 0.057 0.590 -0.882 -2.833 1.801 0.025 RESID 79 (G): 2.028 ----- -1.099 1.186 ----- -0.310 RESID 80 (V): 5.522 -0.106 -0.550 -0.727 -0.167 -0.152 RESID 81 (D): 7.500 -0.170 0.368 0.698 0.406 -0.069 RESID 82 (S): 3.076 0.172 0.025 -1.431 2.430 0.039 RESID 83 (T): 8.883 0.274 -0.436 -1.694 0.158 0.236 RESID 84 (E): 2.442 -0.246 0.668 1.354 -0.097 0.586 RESID 85 (D): 3.093 -0.065 ----- 0.948 -0.835 -0.123 RESID 86 (P): ----- -0.261 0.638 0.542 1.554 ----- RESID 87 (E): -1.405 -0.302 0.801 1.145 -1.054 -0.021 RESID 88 (E): 2.657 -0.198 ----- 0.545 -0.519 0.103 RESID 89 (P): ----- 0.010 ----- 0.194 0.118 ----- RESID 90 (P): ----- -0.036 1.975 0.160 0.037 ----- RESID 91 (D): -0.560 0.002 -0.006 0.980 -0.253 0.381 RESID 92 (V): 1.045 0.284 -1.562 -1.795 1.619 0.278 RESID 93 (S): 0.828 -0.272 0.850 1.110 -0.884 0.403 RESID 94 (W): 4.676 0.122 -0.130 -1.730 1.925 -0.520 RESID 95 (A): 2.307 0.100 0.418 0.573 0.365 -0.203 RESID 96 (V): -1.410 -0.232 -1.217 1.164 0.980 1.326 RESID 97 (A): -0.405 -0.007 -1.064 0.873 -3.922 -1.091 RESID 98 (R): -2.145 -0.169 0.462 1.040 0.195 -0.749 RESID 99 (L): -2.308 -0.203 1.068 0.564 -0.092 0.201 RESID 100 (Y): 0.627 -0.403 0.956 2.782 0.124 0.359 RESID 101 (H): 1.111 0.092 0.988 3.158 1.630 0.333 RESID 102 (L): 0.895 -0.277 0.898 2.310 -0.343 0.039 RESID 103 (L): -3.379 -0.560 0.604 0.630 0.695 0.941 RESID 104 (A): 4.776 -0.102 4.767 1.818 -1.055 1.043 RESID 105 (E): 6.303 -0.349 1.238 2.289 -0.239 0.517 RESID 106 (E): -1.236 -0.081 -1.387 -0.933 -1.734 -0.174 RESID 107 (K): -0.796 0.036 0.474 0.601 -1.269 0.060 RESID 108 (L): 0.198 0.052 -0.828 -1.060 -0.756 0.165 RESID 109 (C): -2.756 0.113 ----- -0.928 -1.317 0.068 RESID 110 (P): ----- 0.108 0.266 -0.032 0.179 ----- RESID 111 (A): 2.183 -0.076 0.281 0.926 -0.268 0.354 RESID 112 (S): -2.571 0.078 0.659 0.028 -0.728 0.059 RESID 113 (L): -0.482 -0.192 1.392 1.028 0.832 -0.814 RESID 114 (R): -0.962 0.215 -0.529 -0.230 -1.985 -0.541 RESID 115 (D): 2.230 0.018 0.415 -0.012 -0.825 0.071 RESID 116 (V): -1.071 0.159 0.371 0.122 1.012 0.744 RESID 117 (A): -0.334 -0.110 2.423 0.610 0.008 -0.180 RESID 118 (Y): 0.369 -0.038 -0.127 4.676 0.425 1.197 RESID 119 (Q): 2.392 0.111 0.829 0.620 -0.156 -0.051 RESID 120 (E): 2.270 0.119 1.076 0.030 0.072 0.417 RESID 121 (A): 3.686 -0.073 -0.820 0.442 -2.058 -0.146 RESID 122 (V): 1.027 -0.396 1.270 1.397 -0.223 0.563 RESID 123 (R): 2.475 -0.242 0.931 1.296 1.077 -0.407 RESID 124 (T): 1.332 -0.338 0.671 1.745 -0.224 0.649 RESID 125 (L): 1.789 -0.200 0.966 3.718 -0.452 0.941 RESID 126 (S): -0.333 0.104 1.719 0.431 -0.209 0.175 RESID 127 (S): 0.276 0.024 -1.133 0.541 -0.174 -0.120 RESID 128 (R): -0.819 0.200 -0.582 -1.171 0.018 -0.369 RESID 129 (D): 1.938 0.030 -0.641 -0.516 -0.197 0.421 RESID 130 (D): -1.185 -0.048 1.092 0.958 2.963 -0.441 RESID 131 (H): 8.729 0.100 1.332 0.518 -1.068 0.382 RESID 132 (R): 1.253 0.253 -1.018 0.100 -0.205 1.045 RESID 133 (L): -2.246 -0.437 -0.485 0.539 0.637 0.330 RESID 134 (G): 0.307 ----- 0.472 0.083 ----- 0.005 RESID 135 (E): 3.717 0.004 1.950 0.810 0.314 -0.560 RESID 136 (L): 2.066 -0.383 -0.339 0.979 -2.437 0.121 RESID 137 (Q): 1.359 -0.102 1.596 2.338 0.871 1.122 RESID 138 (D): 4.301 -0.181 1.025 2.518 -0.169 0.546 RESID 139 (E): 1.397 -0.362 -0.131 1.411 0.290 -0.052 RESID 140 (A): -0.950 -0.157 0.371 0.353 1.144 0.568 RESID 141 (R): 0.311 -0.278 0.675 0.655 -0.126 0.017 RESID 142 (N): -0.153 -0.133 0.645 0.722 1.065 -0.003 RESID 143 (R): -2.383 -0.231 -0.512 -0.079 1.113 0.397 RESID 144 (C): -3.925 -0.066 -0.196 -2.692 0.467 0.012 RESID 145 (G): -0.463 ----- 0.989 1.029 ----- -0.312 RESID 146 (W): -2.013 -0.269 0.497 0.464 -0.676 -0.222 RESID 147 (D): -0.182 -0.034 -0.022 1.846 0.710 0.243 RESID 148 (I): 1.852 0.423 -0.388 -0.773 1.178 0.726 RESID 149 (A): 6.492 0.259 -0.272 -0.925 0.519 0.142 RESID 150 (G): 1.776 ----- -0.307 0.493 ----- 0.437 RESID 151 (D): 0.150 0.225 ----- -1.143 0.690 0.355 RESID 152 (P): ----- -0.039 1.126 0.354 -0.686 ----- RESID 153 (G): 2.446 ----- -0.412 0.226 ----- 0.271 RESID 154 (S): 2.154 0.185 -0.658 -0.688 2.269 -0.562 RESID 155 (I): 5.867 -0.548 -0.966 1.584 -0.875 0.153 DATA CS_STAT_INFO N RMS: 2.748 ppm Count: 146 Average Difference: -0.911 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 166 Average Difference: 0.064 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 146 Average Difference: -0.357 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 155 Average Difference: -0.502 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 144 Average Difference: 0.024 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 146 Average Difference: -0.128 +/- 0.505 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 122.045 0.533 RESID 1 (M): HA 4.438 4.438 4.631 -0.193 RESID 1 (M): C 175.498 175.498 175.613 -0.115 RESID 1 (M): CA 55.209 55.209 55.121 0.088 RESID 1 (M): CB 33.127 33.127 32.709 0.418 RESID 1 (M): H 8.334 8.334 8.375 -0.041 RESID 2 (A): N 125.676 125.676 123.842 1.834 RESID 2 (A): HA 4.321 4.321 4.743 -0.422 RESID 2 (A): C 177.475 177.475 176.232 1.243 RESID 2 (A): CA 52.543 52.543 51.471 1.072 RESID 2 (A): CB 19.224 19.224 19.735 -0.511 RESID 2 (A): H 8.413 8.413 8.106 0.307 RESID 3 (C): N 118.706 118.706 124.789 -6.083 RESID 3 (C): HA 4.582 4.582 4.527 0.055 RESID 3 (C): C 174.779 174.779 174.087 0.692 RESID 3 (C): CA 58.348 58.348 58.259 0.089 RESID 3 (C): CB 28.183 28.183 28.426 -0.243 RESID 3 (C): H 8.396 8.396 8.831 -0.435 RESID 4 (T): N 115.763 115.763 118.069 -2.306 RESID 4 (T): HA 4.377 4.377 4.087 0.290 RESID 4 (T): C 174.653 174.653 174.806 -0.153 RESID 4 (T): CA 61.719 61.719 64.467 -2.748 RESID 4 (T): CB 69.767 69.767 69.457 0.310 RESID 4 (T): H 8.211 8.211 8.364 -0.153 RESID 5 (G): N 110.808 110.808 114.390 -3.582 RESID 5 (G): CA 44.433 44.433 46.105 -1.672 RESID 5 (G): H 8.222 8.222 8.299 -0.077 RESID 6 (P): HA 4.189 4.189 4.567 -0.378 RESID 6 (P): C 175.723 175.723 175.672 0.051 RESID 6 (P): CA 63.210 63.210 62.422 0.788 RESID 6 (P): CB 31.090 31.090 32.947 -1.857 RESID 7 (S): N 115.811 115.811 110.423 5.388 RESID 7 (S): HA 4.607 4.607 4.579 0.028 RESID 7 (S): C 173.309 173.309 175.186 -1.877 RESID 7 (S): CA 57.647 57.647 56.688 0.959 RESID 7 (S): CB 65.566 65.566 65.069 0.498 RESID 7 (S): H 8.078 8.078 7.439 0.639 RESID 8 (L): N 121.865 121.865 123.768 -1.903 RESID 8 (L): HA 4.303 4.303 4.558 -0.255 RESID 8 (L): CA 59.649 59.649 59.710 -0.061 RESID 8 (L): CB 39.579 39.579 40.960 -1.381 RESID 8 (L): H 9.890 9.890 8.942 0.948 RESID 9 (P): HA 4.561 4.561 4.914 -0.353 RESID 9 (P): C 179.805 179.805 178.839 0.966 RESID 9 (P): CA 66.441 66.441 65.663 0.778 RESID 9 (P): CB 31.042 31.042 31.389 -0.347 RESID 10 (S): N 114.120 114.120 115.592 -1.472 RESID 10 (S): HA 4.356 4.356 4.217 0.139 RESID 10 (S): C 176.255 176.255 176.521 -0.266 RESID 10 (S): CA 62.273 62.273 62.249 0.024 RESID 10 (S): CB 62.789 62.789 62.916 -0.127 RESID 10 (S): H 7.984 7.984 8.679 -0.695 RESID 11 (A): N 126.630 126.630 123.351 3.279 RESID 11 (A): HA 3.749 3.749 3.814 -0.065 RESID 11 (A): C 179.178 179.178 179.361 -0.183 RESID 11 (A): CA 55.193 55.193 54.517 0.676 RESID 11 (A): CB 17.365 17.365 18.202 -0.837 RESID 11 (A): H 8.407 8.407 7.941 0.466 RESID 12 (F): N 116.698 116.698 118.844 -2.146 RESID 12 (F): HA 3.937 3.937 4.059 -0.122 RESID 12 (F): C 178.386 178.386 177.251 1.135 RESID 12 (F): CA 62.011 62.011 60.712 1.299 RESID 12 (F): CB 38.775 38.775 39.076 -0.301 RESID 12 (F): H 7.743 7.743 8.139 -0.396 RESID 13 (D): N 119.884 119.884 121.049 -1.165 RESID 13 (D): HA 4.402 4.402 4.472 -0.070 RESID 13 (D): C 179.625 179.625 179.012 0.613 RESID 13 (D): CA 57.354 57.354 57.369 -0.015 RESID 13 (D): CB 40.257 40.257 40.832 -0.575 RESID 13 (D): H 7.914 7.914 8.428 -0.514 RESID 14 (I): N 123.303 123.303 120.008 3.295 RESID 14 (I): HA 3.640 3.640 3.646 -0.006 RESID 14 (I): C 179.123 179.123 178.083 1.040 RESID 14 (I): CA 65.438 65.438 64.289 1.149 RESID 14 (I): CB 37.466 37.466 37.727 -0.261 RESID 14 (I): H 8.115 8.115 8.113 0.002 RESID 15 (L): N 118.621 118.621 121.210 -2.589 RESID 15 (L): HA 3.846 3.846 3.881 -0.035 RESID 15 (L): C 178.603 178.603 179.538 -0.935 RESID 15 (L): CA 57.504 57.504 58.226 -0.722 RESID 15 (L): CB 42.035 42.035 41.615 0.420 RESID 15 (L): H 7.648 7.648 7.565 0.083 RESID 16 (G): N 103.419 103.419 105.579 -2.160 RESID 16 (G): C 175.087 175.087 174.260 0.827 RESID 16 (G): CA 46.778 46.778 46.429 0.349 RESID 16 (G): H 8.219 8.219 7.856 0.363 RESID 17 (A): N 121.895 121.895 121.412 0.483 RESID 17 (A): HA 4.381 4.381 4.521 -0.140 RESID 17 (A): C 178.051 178.051 177.603 0.448 RESID 17 (A): CA 52.239 52.239 52.292 -0.053 RESID 17 (A): CB 18.869 18.869 18.569 0.300 RESID 17 (A): H 7.607 7.607 7.125 0.482 RESID 18 (A): N 121.318 121.318 122.334 -1.016 RESID 18 (A): HA 4.120 4.120 4.177 -0.057 RESID 18 (A): C 178.427 178.427 177.617 0.810 RESID 18 (A): CA 54.002 54.002 53.374 0.628 RESID 18 (A): CB 19.091 19.091 20.193 -1.102 RESID 18 (A): H 7.474 7.474 7.606 -0.132 RESID 19 (G): N 104.401 104.401 104.973 -0.572 RESID 19 (G): C 173.477 173.477 173.487 -0.010 RESID 19 (G): CA 44.041 44.041 45.143 -1.102 RESID 19 (G): H 7.624 7.624 7.457 0.167 RESID 20 (Q): N 120.141 120.141 122.327 -2.186 RESID 20 (Q): HA 3.810 3.810 3.890 -0.080 RESID 20 (Q): C 177.255 177.255 177.521 -0.266 RESID 20 (Q): CA 60.028 60.028 59.055 0.973 RESID 20 (Q): CB 29.092 29.092 28.565 0.527 RESID 20 (Q): H 8.553 8.553 8.745 -0.192 RESID 21 (D): N 116.957 116.957 115.201 1.756 RESID 21 (D): HA 4.353 4.353 4.375 -0.022 RESID 21 (D): C 179.392 179.392 178.019 1.373 RESID 21 (D): CA 57.833 57.833 57.017 0.816 RESID 21 (D): CB 39.786 39.786 39.108 0.678 RESID 21 (D): H 8.523 8.523 8.940 -0.417 RESID 22 (K): N 121.936 121.936 119.474 2.462 RESID 22 (K): HA 4.311 4.311 4.340 -0.029 RESID 22 (K): C 178.862 178.862 178.451 0.411 RESID 22 (K): CA 57.487 57.487 58.274 -0.787 RESID 22 (K): CB 30.907 30.907 32.388 -1.481 RESID 22 (K): H 8.155 8.155 7.945 0.210 RESID 23 (L): N 119.132 119.132 119.196 -0.064 RESID 23 (L): HA 4.001 4.001 4.168 -0.167 RESID 23 (L): C 178.787 178.787 178.439 0.348 RESID 23 (L): CA 58.360 58.360 57.212 1.148 RESID 23 (L): CB 41.243 41.243 42.016 -0.772 RESID 23 (L): H 8.174 8.174 8.063 0.111 RESID 24 (L): N 120.186 120.186 120.240 -0.054 RESID 24 (L): HA 3.930 3.930 3.768 0.162 RESID 24 (L): C 179.604 179.604 179.005 0.599 RESID 24 (L): CA 58.249 58.249 58.126 0.123 RESID 24 (L): CB 41.648 41.648 41.496 0.152 RESID 24 (L): H 8.628 8.628 7.793 0.835 RESID 25 (Y): N 121.109 121.109 119.915 1.194 RESID 25 (Y): HA 4.420 4.420 4.238 0.182 RESID 25 (Y): C 178.204 178.204 177.553 0.651 RESID 25 (Y): CA 60.727 60.727 60.633 0.094 RESID 25 (Y): CB 37.439 37.439 37.817 -0.378 RESID 25 (Y): H 7.720 7.720 8.651 -0.931 RESID 26 (L): N 121.381 121.381 118.505 2.876 RESID 26 (L): HA 3.722 3.722 2.960 0.762 RESID 26 (L): C 177.963 177.963 178.905 -0.942 RESID 26 (L): CA 57.609 57.609 56.938 0.671 RESID 26 (L): CB 42.090 42.090 40.971 1.119 RESID 26 (L): H 8.533 8.533 7.233 1.300 RESID 27 (K): N 120.589 120.589 120.066 0.523 RESID 27 (K): HA 3.648 3.648 3.800 -0.152 RESID 27 (K): C 176.817 176.817 178.855 -2.038 RESID 27 (K): CA 59.880 59.880 59.198 0.682 RESID 27 (K): CB 32.131 32.131 31.825 0.306 RESID 27 (K): H 8.695 8.695 8.031 0.664 RESID 28 (H): N 113.296 113.296 115.053 -1.757 RESID 28 (H): HA 4.396 4.396 4.432 -0.036 RESID 28 (H): C 177.753 177.753 176.391 1.362 RESID 28 (H): CA 58.518 58.518 58.319 0.199 RESID 28 (H): CB 30.131 30.131 29.575 0.556 RESID 28 (H): H 7.097 7.097 8.026 -0.929 RESID 29 (K): N 120.962 120.962 119.383 1.579 RESID 29 (K): HA 3.833 3.833 4.256 -0.423 RESID 29 (K): C 178.988 178.988 178.634 0.354 RESID 29 (K): CA 59.001 59.001 58.031 0.970 RESID 29 (K): CB 33.765 33.765 33.605 0.160 RESID 29 (K): H 8.326 8.326 7.663 0.663 RESID 30 (L): N 113.735 113.735 118.420 -4.685 RESID 30 (L): HA 4.148 4.148 3.954 0.194 RESID 30 (L): C 175.849 175.849 178.106 -2.257 RESID 30 (L): CA 55.251 55.251 56.468 -1.217 RESID 30 (L): CB 41.460 41.460 40.759 0.701 RESID 30 (L): H 8.390 8.390 8.331 0.059 RESID 31 (K): N 116.451 116.451 116.161 0.290 RESID 31 (K): HA 3.640 3.640 3.933 -0.293 RESID 31 (K): C 176.422 176.422 177.537 -1.115 RESID 31 (K): CA 56.562 56.562 58.261 -1.699 RESID 31 (K): CB 32.147 32.147 32.379 -0.232 RESID 31 (K): H 6.864 6.864 7.422 -0.558 RESID 32 (T): N 116.245 116.245 116.069 0.176 RESID 32 (T): HA 4.492 4.492 4.598 -0.106 RESID 32 (T): CA 59.774 59.774 59.097 0.677 RESID 32 (T): CB 69.772 69.772 69.963 -0.191 RESID 32 (T): H 7.208 7.208 7.493 -0.285 RESID 33 (P): HA 4.228 4.228 4.537 -0.309 RESID 33 (P): C 176.358 176.358 176.286 0.072 RESID 33 (P): CA 63.381 63.381 62.302 1.079 RESID 33 (P): CB 32.235 32.235 32.465 -0.230 RESID 34 (R): N 123.301 123.301 122.543 0.758 RESID 34 (R): HA 4.740 4.740 4.649 0.091 RESID 34 (R): CA 53.276 53.276 53.305 -0.029 RESID 34 (R): CB 32.121 32.121 29.565 2.556 RESID 34 (R): H 8.454 8.454 7.940 0.514 RESID 35 (P): HA 4.337 4.337 4.365 -0.028 RESID 35 (P): C 177.915 177.915 177.288 0.627 RESID 35 (P): CA 63.486 63.486 63.414 0.072 RESID 35 (P): CB 31.830 31.830 29.878 1.952 RESID 36 (G): N 110.579 110.579 113.340 -2.761 RESID 36 (G): C 174.396 174.396 174.035 0.361 RESID 36 (G): CA 45.990 45.990 44.585 1.405 RESID 36 (G): H 8.818 8.818 8.592 0.226 RESID 37 (C): N 118.222 118.222 119.254 -1.032 RESID 37 (C): HA 4.696 4.696 4.508 0.188 RESID 37 (C): C 174.123 174.123 174.082 0.041 RESID 37 (C): CA 58.205 58.205 58.801 -0.596 RESID 37 (C): CB 27.965 27.965 28.646 -0.681 RESID 37 (C): H 7.714 7.714 7.749 -0.035 RESID 38 (Q): N 123.427 123.427 122.897 0.530 RESID 38 (Q): HA 4.305 4.305 4.656 -0.351 RESID 38 (Q): C 176.276 176.276 175.887 0.389 RESID 38 (Q): CA 57.749 57.749 55.716 2.033 RESID 38 (Q): CB 28.685 28.685 30.284 -1.599 RESID 38 (Q): H 8.822 8.822 8.373 0.449 RESID 39 (G): N 109.239 109.239 108.141 1.098 RESID 39 (G): C 174.870 174.870 175.284 -0.414 RESID 39 (G): CA 45.151 45.151 45.296 -0.145 RESID 39 (G): H 8.804 8.804 8.417 0.387 RESID 40 (Q): N 119.686 119.686 121.382 -1.696 RESID 40 (Q): HA 3.808 3.808 3.889 -0.081 RESID 40 (Q): C 176.371 176.371 176.975 -0.604 RESID 40 (Q): CA 59.556 59.556 59.973 -0.417 RESID 40 (Q): CB 28.727 28.727 28.176 0.551 RESID 40 (Q): H 8.393 8.393 8.314 0.079 RESID 41 (D): N 118.745 118.745 119.166 -0.421 RESID 41 (D): HA 4.423 4.423 4.335 0.088 RESID 41 (D): C 178.998 178.998 178.557 0.441 RESID 41 (D): CA 56.380 56.380 57.489 -1.109 RESID 41 (D): CB 39.338 39.338 40.241 -0.903 RESID 41 (D): H 8.378 8.378 8.493 -0.115 RESID 42 (L): N 124.709 124.709 120.060 4.649 RESID 42 (L): HA 3.943 3.943 4.000 -0.057 RESID 42 (L): C 177.927 177.927 178.813 -0.886 RESID 42 (L): CA 57.422 57.422 57.997 -0.575 RESID 42 (L): CB 41.248 41.248 41.963 -0.715 RESID 42 (L): H 8.112 8.112 7.795 0.317 RESID 43 (L): N 118.567 118.567 120.197 -1.630 RESID 43 (L): HA 4.106 4.106 3.648 0.458 RESID 43 (L): C 178.079 178.079 178.272 -0.193 RESID 43 (L): CA 57.399 57.399 57.167 0.232 RESID 43 (L): CB 40.594 40.594 41.153 -0.559 RESID 43 (L): H 8.000 8.000 8.250 -0.250 RESID 44 (H): N 118.301 118.301 117.509 0.792 RESID 44 (H): HA 3.696 3.696 3.902 -0.206 RESID 44 (H): C 175.892 175.892 176.840 -0.948 RESID 44 (H): CA 61.411 61.411 58.651 2.760 RESID 44 (H): CB 29.643 29.643 30.173 -0.530 RESID 44 (H): H 8.680 8.680 8.592 0.088 RESID 45 (A): N 119.693 119.693 118.968 0.725 RESID 45 (A): HA 3.833 3.833 4.217 -0.384 RESID 45 (A): C 179.114 179.114 178.197 0.917 RESID 45 (A): CA 55.773 55.773 53.956 1.817 RESID 45 (A): CB 17.386 17.386 18.941 -1.555 RESID 45 (A): H 7.446 7.446 8.159 -0.713 RESID 46 (M): N 116.005 116.005 116.559 -0.554 RESID 46 (M): HA 3.775 3.775 4.195 -0.420 RESID 46 (M): C 177.728 177.728 176.529 1.199 RESID 46 (M): CA 60.106 60.106 56.913 3.193 RESID 46 (M): CB 33.824 33.824 31.969 1.855 RESID 46 (M): H 7.864 7.864 7.610 0.254 RESID 47 (V): N 121.171 121.171 120.335 0.836 RESID 47 (V): HA 3.244 3.244 3.659 -0.415 RESID 47 (V): C 177.376 177.376 177.151 0.225 RESID 47 (V): CA 67.275 67.275 64.460 2.815 RESID 47 (V): CB 31.207 31.207 31.714 -0.507 RESID 47 (V): H 8.403 8.403 7.965 0.438 RESID 48 (L): N 117.798 117.798 119.417 -1.619 RESID 48 (L): HA 3.748 3.748 3.862 -0.114 RESID 48 (L): C 179.538 179.538 179.168 0.370 RESID 48 (L): CA 58.339 58.339 57.812 0.527 RESID 48 (L): CB 41.153 41.153 40.385 0.769 RESID 48 (L): H 7.823 7.823 7.416 0.407 RESID 49 (L): N 118.085 118.085 118.674 -0.589 RESID 49 (L): HA 3.819 3.819 3.909 -0.090 RESID 49 (L): C 181.440 181.440 178.958 2.482 RESID 49 (L): CA 58.306 58.306 58.131 0.175 RESID 49 (L): CB 41.133 41.133 41.063 0.070 RESID 49 (L): H 7.844 7.844 7.883 -0.039 RESID 50 (K): N 120.240 120.240 116.837 3.403 RESID 50 (K): HA 4.165 4.165 4.124 0.041 RESID 50 (K): C 178.310 178.310 178.163 0.147 RESID 50 (K): CA 56.179 56.179 58.742 -2.562 RESID 50 (K): CB 31.135 31.135 31.654 -0.519 RESID 50 (K): H 8.125 8.125 7.855 0.270 RESID 51 (L): N 120.032 120.032 117.217 2.815 RESID 51 (L): HA 4.311 4.311 4.305 0.006 RESID 51 (L): C 177.207 177.207 178.467 -1.260 RESID 51 (L): CA 55.371 55.371 55.812 -0.441 RESID 51 (L): CB 43.630 43.630 42.712 0.918 RESID 51 (L): H 8.025 8.025 7.567 0.458 RESID 52 (G): N 108.071 108.071 105.040 3.031 RESID 52 (G): C 175.160 175.160 173.776 1.384 RESID 52 (G): CA 45.674 45.674 44.553 1.121 RESID 52 (G): H 7.900 7.900 8.177 -0.277 RESID 53 (Q): N 122.790 122.790 118.607 4.183 RESID 53 (Q): HA 4.612 4.612 4.666 -0.054 RESID 53 (Q): C 175.887 175.887 175.819 0.068 RESID 53 (Q): CA 54.062 54.062 53.834 0.228 RESID 53 (Q): CB 26.062 26.062 28.702 -2.640 RESID 53 (Q): H 8.073 8.073 7.859 0.214 RESID 54 (E): N 120.601 120.601 123.414 -2.813 RESID 54 (E): HA 3.725 3.725 4.034 -0.309 RESID 54 (E): C 178.242 178.242 176.982 1.260 RESID 54 (E): CA 60.753 60.753 59.122 1.631 RESID 54 (E): CB 30.072 30.072 29.167 0.905 RESID 54 (E): H 7.753 7.753 8.795 -1.042 RESID 55 (T): N 116.391 116.391 116.048 0.343 RESID 55 (T): HA 3.871 3.871 3.946 -0.075 RESID 55 (T): C 176.644 176.644 176.634 0.010 RESID 55 (T): CA 67.028 67.028 66.750 0.278 RESID 55 (T): CB 68.161 68.161 68.341 -0.180 RESID 55 (T): H 8.517 8.517 8.359 0.158 RESID 56 (E): N 121.830 121.830 119.446 2.384 RESID 56 (E): HA 3.943 3.943 4.202 -0.259 RESID 56 (E): C 179.578 179.578 178.046 1.532 RESID 56 (E): CA 60.068 60.068 58.692 1.376 RESID 56 (E): CB 29.322 29.322 29.661 -0.339 RESID 56 (E): H 8.589 8.589 7.468 1.121 RESID 57 (A): N 122.430 122.430 123.017 -0.587 RESID 57 (A): HA 3.902 3.902 3.814 0.088 RESID 57 (A): C 179.389 179.389 179.835 -0.446 RESID 57 (A): CA 55.469 55.469 55.022 0.447 RESID 57 (A): CB 18.854 18.854 18.224 0.630 RESID 57 (A): H 8.625 8.625 7.702 0.923 RESID 58 (R): N 117.333 117.333 117.283 0.050 RESID 58 (R): HA 3.838 3.838 3.970 -0.132 RESID 58 (R): C 179.304 179.304 178.740 0.564 RESID 58 (R): CA 60.822 60.822 59.531 1.292 RESID 58 (R): CB 30.058 30.058 29.982 0.076 RESID 58 (R): H 8.465 8.465 8.307 0.158 RESID 59 (I): N 121.120 121.120 120.616 0.504 RESID 59 (I): HA 3.761 3.761 3.656 0.105 RESID 59 (I): C 179.389 179.389 177.758 1.631 RESID 59 (I): CA 65.223 65.223 64.615 0.608 RESID 59 (I): CB 38.301 38.301 37.752 0.549 RESID 59 (I): H 7.746 7.746 7.910 -0.164 RESID 60 (S): N 117.548 117.548 115.649 1.899 RESID 60 (S): HA 4.252 4.252 4.168 0.084 RESID 60 (S): C 177.179 177.179 177.144 0.035 RESID 60 (S): CA 62.616 62.616 61.877 0.739 RESID 60 (S): CB 62.765 62.765 63.110 -0.345 RESID 60 (S): H 8.008 8.008 8.152 -0.144 RESID 61 (L): N 120.438 120.438 122.821 -2.383 RESID 61 (L): HA 3.933 3.933 4.030 -0.097 RESID 61 (L): C 180.019 180.019 178.815 1.204 RESID 61 (L): CA 57.927 57.927 58.001 -0.074 RESID 61 (L): CB 41.239 41.239 41.863 -0.624 RESID 61 (L): H 8.687 8.687 8.323 0.364 RESID 62 (E): N 123.559 123.559 118.507 5.052 RESID 62 (E): HA 4.077 4.077 4.049 0.028 RESID 62 (E): C 179.190 179.190 177.142 2.048 RESID 62 (E): CA 59.308 59.308 58.112 1.196 RESID 62 (E): CB 28.857 28.857 29.678 -0.821 RESID 62 (E): H 8.303 8.303 8.569 -0.266 RESID 63 (A): N 120.247 120.247 120.284 -0.037 RESID 63 (A): HA 4.258 4.258 4.357 -0.099 RESID 63 (A): C 178.930 178.930 177.864 1.066 RESID 63 (A): CA 54.035 54.035 52.584 1.451 RESID 63 (A): CB 17.903 17.903 19.089 -1.186 RESID 63 (A): H 7.264 7.264 7.527 -0.263 RESID 64 (L): N 117.882 117.882 117.988 -0.106 RESID 64 (L): HA 4.501 4.501 4.529 -0.028 RESID 64 (L): C 177.475 177.475 176.265 1.210 RESID 64 (L): CA 53.929 53.929 53.971 -0.042 RESID 64 (L): CB 42.710 42.710 41.855 0.855 RESID 64 (L): H 7.214 7.214 7.343 -0.129 RESID 65 (K): N 117.238 117.238 119.856 -2.618 RESID 65 (K): HA 4.016 4.016 3.944 0.072 RESID 65 (K): C 175.742 175.742 178.298 -2.556 RESID 65 (K): CA 59.157 59.157 58.918 0.239 RESID 65 (K): CB 32.395 32.395 32.167 0.228 RESID 65 (K): H 6.972 6.972 8.384 -1.412 RESID 66 (A): N 123.105 123.105 121.762 1.343 RESID 66 (A): HA 4.198 4.198 4.190 0.008 RESID 66 (A): C 177.322 177.322 176.738 0.584 RESID 66 (A): CA 53.609 53.609 53.648 -0.039 RESID 66 (A): CB 18.409 18.409 19.025 -0.616 RESID 66 (A): H 8.442 8.442 8.108 0.334 RESID 67 (D): N 119.782 119.782 119.513 0.269 RESID 67 (D): HA 4.700 4.700 4.508 0.192 RESID 67 (D): C 176.206 176.206 176.088 0.118 RESID 67 (D): CA 53.116 53.116 54.415 -1.299 RESID 67 (D): CB 42.974 42.974 39.991 2.983 RESID 67 (D): H 8.447 8.447 7.896 0.551 RESID 68 (A): N 128.893 128.893 127.252 1.641 RESID 68 (A): HA 3.867 3.867 4.228 -0.361 RESID 68 (A): C 180.524 180.524 178.392 2.132 RESID 68 (A): CA 55.476 55.476 54.008 1.468 RESID 68 (A): CB 19.226 19.226 18.610 0.616 RESID 68 (A): H 9.029 9.029 8.650 0.379 RESID 69 (V): N 119.037 119.037 116.560 2.477 RESID 69 (V): HA 3.583 3.583 3.842 -0.259 RESID 69 (V): C 177.398 177.398 177.327 0.071 RESID 69 (V): CA 66.563 66.563 64.490 2.073 RESID 69 (V): CB 30.320 30.320 31.497 -1.177 RESID 69 (V): H 8.557 8.557 7.949 0.608 RESID 70 (A): N 123.436 123.436 123.753 -0.317 RESID 70 (A): HA 3.816 3.816 4.179 -0.363 RESID 70 (A): C 180.426 180.426 179.377 1.049 RESID 70 (A): CA 55.556 55.556 55.217 0.339 RESID 70 (A): CB 19.095 19.095 18.561 0.533 RESID 70 (A): H 7.712 7.712 7.748 -0.036 RESID 71 (R): N 116.298 116.298 117.129 -0.831 RESID 71 (R): HA 3.967 3.967 4.064 -0.097 RESID 71 (R): C 178.852 178.852 178.380 0.472 RESID 71 (R): CA 60.411 60.411 59.079 1.332 RESID 71 (R): CB 30.737 30.737 29.861 0.875 RESID 71 (R): H 8.006 8.006 7.592 0.414 RESID 72 (L): N 122.591 122.591 120.240 2.351 RESID 72 (L): HA 4.123 4.123 4.315 -0.192 RESID 72 (L): C 178.295 178.295 177.735 0.560 RESID 72 (L): CA 58.526 58.526 56.976 1.550 RESID 72 (L): CB 41.697 41.697 41.779 -0.082 RESID 72 (L): H 7.542 7.542 7.424 0.118 RESID 73 (V): N 119.763 119.763 118.841 0.922 RESID 73 (V): HA 3.763 3.763 4.152 -0.389 RESID 73 (V): C 177.988 177.988 177.818 0.170 RESID 73 (V): CA 66.594 66.594 65.904 0.690 RESID 73 (V): CB 31.293 31.293 31.279 0.014 RESID 73 (V): H 8.282 8.282 8.489 -0.207 RESID 74 (A): N 121.123 121.123 123.682 -2.559 RESID 74 (A): HA 4.019 4.019 4.297 -0.278 RESID 74 (A): C 179.379 179.379 178.505 0.874 RESID 74 (A): CA 54.682 54.682 55.346 -0.664 RESID 74 (A): CB 18.052 18.052 18.512 -0.460 RESID 74 (A): H 8.389 8.389 7.780 0.609 RESID 75 (R): N 117.746 117.746 117.457 0.289 RESID 75 (R): HA 4.388 4.388 4.192 0.196 RESID 75 (R): C 178.501 178.501 178.836 -0.335 RESID 75 (R): CA 58.518 58.518 58.415 0.103 RESID 75 (R): CB 30.896 30.896 29.707 1.189 RESID 75 (R): H 8.060 8.060 7.884 0.176 RESID 76 (Q): N 116.893 116.893 119.182 -2.289 RESID 76 (Q): HA 3.936 3.936 4.028 -0.092 RESID 76 (Q): C 177.929 177.929 176.222 1.707 RESID 76 (Q): CA 58.122 58.122 58.105 0.017 RESID 76 (Q): CB 28.429 28.429 29.059 -0.630 RESID 76 (Q): H 8.446 8.446 7.919 0.527 RESID 77 (W): N 115.089 115.089 117.972 -2.883 RESID 77 (W): HA 4.859 4.859 4.715 0.144 RESID 77 (W): C 175.976 175.976 177.616 -1.640 RESID 77 (W): CA 59.383 59.383 58.461 0.922 RESID 77 (W): CB 30.977 30.977 31.314 -0.337 RESID 77 (W): H 8.239 8.239 7.818 0.421 RESID 78 (A): N 119.710 119.710 119.968 -0.258 RESID 78 (A): HA 4.813 4.813 4.124 0.689 RESID 78 (A): C 177.056 177.056 178.809 -1.753 RESID 78 (A): CA 51.042 51.042 54.004 -2.962 RESID 78 (A): CB 20.809 20.809 18.921 1.888 RESID 78 (A): H 7.568 7.568 7.763 -0.195 RESID 79 (G): N 107.532 107.532 106.527 1.005 RESID 79 (G): C 174.552 174.552 174.695 -0.143 RESID 79 (G): CA 46.759 46.759 45.087 1.672 RESID 79 (G): H 7.916 7.916 8.253 -0.337 RESID 80 (V): N 120.012 120.012 118.660 1.352 RESID 80 (V): HA 3.936 3.936 3.814 0.122 RESID 80 (V): C 175.293 175.293 177.015 -1.722 RESID 80 (V): CA 62.394 62.394 64.231 -1.837 RESID 80 (V): CB 32.028 32.028 32.377 -0.349 RESID 80 (V): H 7.596 7.596 7.293 0.303 RESID 81 (D): N 126.465 126.465 124.632 1.833 RESID 81 (D): HA 4.601 4.601 4.572 0.029 RESID 81 (D): C 175.900 175.900 175.884 0.016 RESID 81 (D): CA 54.275 54.275 53.635 0.640 RESID 81 (D): CB 41.197 41.197 39.141 2.056 RESID 81 (D): H 8.430 8.430 8.567 -0.137 RESID 82 (S): N 115.688 115.688 112.978 2.710 RESID 82 (S): HA 4.527 4.527 4.050 0.477 RESID 82 (S): C 174.749 174.749 174.579 0.170 RESID 82 (S): CA 57.813 57.813 59.378 -1.565 RESID 82 (S): CB 64.274 64.274 62.176 2.098 RESID 82 (S): H 8.120 8.120 8.041 0.079 RESID 83 (T): N 115.318 115.318 106.946 8.372 RESID 83 (T): HA 4.313 4.313 3.971 0.342 RESID 83 (T): C 174.525 174.525 175.162 -0.637 RESID 83 (T): CA 62.125 62.125 64.063 -1.938 RESID 83 (T): CB 69.400 69.400 69.013 0.387 RESID 83 (T): H 8.296 8.296 8.067 0.229 RESID 84 (E): N 122.674 122.674 120.068 2.606 RESID 84 (E): HA 4.223 4.223 4.413 -0.190 RESID 84 (E): C 175.704 175.704 175.227 0.477 RESID 84 (E): CA 56.278 56.278 55.581 0.697 RESID 84 (E): CB 30.509 30.509 30.645 -0.136 RESID 84 (E): H 8.292 8.292 7.844 0.448 RESID 85 (D): N 123.022 123.022 119.854 3.168 RESID 85 (D): HA 4.831 4.831 4.881 -0.050 RESID 85 (D): CA 52.701 52.701 51.584 1.117 RESID 85 (D): CB 40.972 40.972 41.525 -0.553 RESID 85 (D): H 8.369 8.369 8.369 -0.000 RESID 86 (P): HA 4.387 4.387 4.517 -0.130 RESID 86 (P): C 176.488 176.488 175.497 0.991 RESID 86 (P): CA 63.408 63.408 62.762 0.646 RESID 86 (P): CB 32.010 32.010 30.587 1.423 RESID 87 (E): N 119.923 119.923 122.828 -2.905 RESID 87 (E): HA 4.316 4.316 4.460 -0.144 RESID 87 (E): C 175.945 175.945 174.867 1.078 RESID 87 (E): CA 55.748 55.748 54.975 0.773 RESID 87 (E): CB 31.103 31.103 31.963 -0.860 RESID 87 (E): H 8.147 8.147 8.018 0.129 RESID 88 (E): N 123.715 123.715 124.276 -0.561 RESID 88 (E): HA 4.524 4.524 4.372 0.152 RESID 88 (E): CA 54.394 54.394 55.362 -0.968 RESID 88 (E): CB 29.796 29.796 29.895 -0.099 RESID 88 (E): H 8.535 8.535 8.613 -0.078 RESID 89 (P): HA 4.673 4.673 4.603 0.070 RESID 89 (P): CA 61.531 61.531 61.466 0.065 RESID 89 (P): CB 31.575 31.575 31.399 0.176 RESID 90 (P): HA 4.475 4.475 4.437 0.038 RESID 90 (P): C 178.075 178.075 176.821 1.254 RESID 90 (P): CA 64.211 64.211 64.751 -0.540 RESID 90 (P): CB 31.963 31.963 31.869 0.094 RESID 91 (D): N 117.462 117.462 118.063 -0.601 RESID 91 (D): HA 5.047 5.047 4.987 0.060 RESID 91 (D): C 177.630 177.630 177.635 -0.005 RESID 91 (D): CA 54.012 54.012 53.404 0.608 RESID 91 (D): CB 40.281 40.281 40.027 0.254 RESID 91 (D): H 8.698 8.698 8.494 0.204 RESID 92 (V): N 121.506 121.506 120.465 1.041 RESID 92 (V): HA 4.002 4.002 3.808 0.194 RESID 92 (V): C 175.925 175.925 176.296 -0.371 RESID 92 (V): CA 65.261 65.261 66.491 -1.230 RESID 92 (V): CB 32.046 32.046 31.901 0.145 RESID 92 (V): H 7.871 7.871 7.359 0.512 RESID 93 (S): N 116.700 116.700 114.336 2.364 RESID 93 (S): HA 3.991 3.991 4.532 -0.541 RESID 93 (S): C 177.348 177.348 176.049 1.299 RESID 93 (S): CA 62.476 62.476 60.227 2.249 RESID 93 (S): CB 61.943 61.943 64.227 -2.284 RESID 93 (S): H 9.011 9.011 8.331 0.680 RESID 94 (W): N 127.970 127.970 124.972 2.998 RESID 94 (W): HA 4.407 4.407 4.339 0.068 RESID 94 (W): C 177.839 177.839 177.855 -0.016 RESID 94 (W): CA 58.506 58.506 60.334 -1.828 RESID 94 (W): CB 29.988 29.988 28.423 1.565 RESID 94 (W): H 7.721 7.721 8.526 -0.805 RESID 95 (A): N 122.881 122.881 120.839 2.042 RESID 95 (A): HA 3.990 3.990 3.925 0.065 RESID 95 (A): C 180.183 180.183 179.781 0.402 RESID 95 (A): CA 55.911 55.911 55.174 0.737 RESID 95 (A): CB 18.651 18.651 18.272 0.379 RESID 95 (A): H 8.205 8.205 8.158 0.047 RESID 96 (V): N 117.023 117.023 117.076 -0.053 RESID 96 (V): HA 3.416 3.416 3.718 -0.302 RESID 96 (V): C 177.239 177.239 178.067 -0.828 RESID 96 (V): CA 67.338 67.338 65.923 1.415 RESID 96 (V): CB 31.671 31.671 30.441 1.230 RESID 96 (V): H 8.844 8.844 8.224 0.620 RESID 97 (A): N 122.999 122.999 122.671 0.328 RESID 97 (A): HA 3.727 3.727 3.935 -0.208 RESID 97 (A): C 178.285 178.285 179.471 -1.186 RESID 97 (A): CA 55.999 55.999 54.653 1.346 RESID 97 (A): CB 14.195 14.195 18.498 -4.303 RESID 97 (A): H 7.568 7.568 8.397 -0.829 RESID 98 (R): N 116.176 116.176 117.729 -1.553 RESID 98 (R): HA 4.066 4.066 4.320 -0.254 RESID 98 (R): C 180.142 180.142 179.071 1.071 RESID 98 (R): CA 60.281 60.281 58.480 1.801 RESID 98 (R): CB 30.211 30.211 30.297 -0.086 RESID 98 (R): H 7.847 7.847 8.228 -0.381 RESID 99 (L): N 119.745 119.745 123.033 -3.288 RESID 99 (L): HA 4.033 4.033 4.252 -0.219 RESID 99 (L): C 178.949 178.949 178.234 0.715 RESID 99 (L): CA 58.336 58.336 57.533 0.803 RESID 99 (L): CB 41.822 41.822 41.494 0.328 RESID 99 (L): H 8.458 8.458 8.310 0.148 RESID 100 (Y): N 117.730 117.730 118.397 -0.667 RESID 100 (Y): HA 3.868 3.868 4.166 -0.298 RESID 100 (Y): C 178.607 178.607 177.316 1.291 RESID 100 (Y): CA 63.505 63.505 62.120 1.385 RESID 100 (Y): CB 38.070 38.070 37.707 0.363 RESID 100 (Y): H 8.941 8.941 8.756 0.185 RESID 101 (H): N 119.797 119.797 118.460 1.337 RESID 101 (H): HA 4.523 4.523 4.408 0.115 RESID 101 (H): C 176.559 176.559 175.607 0.952 RESID 101 (H): CA 61.166 61.166 58.274 2.892 RESID 101 (H): CB 31.451 31.451 29.497 1.954 RESID 101 (H): H 8.610 8.610 7.850 0.760 RESID 102 (L): N 118.531 118.531 118.466 0.065 RESID 102 (L): HA 3.805 3.805 4.058 -0.253 RESID 102 (L): C 179.429 179.429 178.348 1.081 RESID 102 (L): CA 57.882 57.882 55.782 2.100 RESID 102 (L): CB 42.020 42.020 42.379 -0.359 RESID 102 (L): H 7.335 7.335 7.851 -0.516 RESID 103 (L): N 117.525 117.525 121.341 -3.816 RESID 103 (L): HA 3.739 3.739 4.048 -0.309 RESID 103 (L): C 178.774 178.774 178.055 0.719 RESID 103 (L): CA 58.110 58.110 57.779 0.331 RESID 103 (L): CB 42.030 42.030 41.193 0.837 RESID 103 (L): H 8.465 8.465 7.489 0.976 RESID 104 (A): N 122.967 122.967 118.442 4.525 RESID 104 (A): HA 4.440 4.440 4.549 -0.109 RESID 104 (A): C 182.971 182.971 178.310 4.661 RESID 104 (A): CA 54.971 54.971 53.447 1.524 RESID 104 (A): CB 17.514 17.514 18.558 -1.044 RESID 104 (A): H 8.590 8.590 7.678 0.912 RESID 105 (E): N 122.966 122.966 117.150 5.816 RESID 105 (E): HA 4.002 4.002 4.367 -0.365 RESID 105 (E): C 178.604 178.604 177.130 1.474 RESID 105 (E): CA 59.395 59.395 57.267 2.128 RESID 105 (E): CB 29.794 29.794 29.902 -0.108 RESID 105 (E): H 8.438 8.438 8.007 0.431 RESID 106 (E): N 115.233 115.233 117.113 -1.880 RESID 106 (E): HA 4.405 4.405 4.454 -0.049 RESID 106 (E): C 174.792 174.792 175.551 -0.759 RESID 106 (E): CA 55.097 55.097 55.303 -0.206 RESID 106 (E): CB 28.976 28.976 30.085 -1.109 RESID 106 (E): H 7.407 7.407 7.438 -0.031 RESID 107 (K): N 113.470 113.470 116.182 -2.712 RESID 107 (K): HA 4.061 4.061 4.037 0.024 RESID 107 (K): C 176.354 176.354 175.647 0.707 RESID 107 (K): CA 57.158 57.158 56.860 0.298 RESID 107 (K): CB 28.274 28.274 29.507 -1.233 RESID 107 (K): H 8.007 8.007 8.144 -0.137 RESID 108 (L): N 116.464 116.464 115.321 1.143 RESID 108 (L): HA 4.365 4.365 4.509 -0.144 RESID 108 (L): C 175.618 175.618 176.886 -1.268 RESID 108 (L): CA 55.105 55.105 55.407 -0.302 RESID 108 (L): CB 42.410 42.410 43.979 -1.569 RESID 108 (L): H 8.486 8.486 8.494 -0.008 RESID 109 (C): N 112.678 112.678 117.290 -4.612 RESID 109 (C): HA 4.996 4.996 4.934 0.062 RESID 109 (C): CA 54.523 54.523 55.946 -1.423 RESID 109 (C): CB 28.860 28.860 30.345 -1.485 RESID 109 (C): H 7.456 7.456 7.670 -0.214 RESID 110 (P): HA 4.560 4.560 4.542 0.018 RESID 110 (P): C 177.619 177.619 177.886 -0.267 RESID 110 (P): CA 62.725 62.725 62.572 0.153 RESID 110 (P): CB 32.413 32.413 32.545 -0.132 RESID 111 (A): N 126.794 126.794 125.703 1.091 RESID 111 (A): HA 3.971 3.971 3.971 -0.000 RESID 111 (A): C 179.200 179.200 179.176 0.024 RESID 111 (A): CA 55.301 55.301 54.695 0.606 RESID 111 (A): CB 17.909 17.909 18.130 -0.221 RESID 111 (A): H 8.966 8.966 8.691 0.275 RESID 112 (S): N 111.548 111.548 113.962 -2.414 RESID 112 (S): HA 4.265 4.265 4.337 -0.072 RESID 112 (S): C 176.764 176.764 176.402 0.362 RESID 112 (S): CA 60.887 60.887 61.483 -0.596 RESID 112 (S): CB 61.877 61.877 62.794 -0.917 RESID 112 (S): H 8.382 8.382 8.379 0.003 RESID 113 (L): N 120.782 120.782 119.110 1.672 RESID 113 (L): HA 4.196 4.196 4.215 -0.019 RESID 113 (L): C 179.317 179.317 178.391 0.926 RESID 113 (L): CA 57.368 57.368 56.268 1.100 RESID 113 (L): CB 42.376 42.376 41.448 0.928 RESID 113 (L): H 7.447 7.447 8.418 -0.971 RESID 114 (R): N 119.705 119.705 120.485 -0.780 RESID 114 (R): HA 4.075 4.075 3.896 0.179 RESID 114 (R): C 177.762 177.762 177.729 0.033 RESID 114 (R): CA 59.708 59.708 59.350 0.358 RESID 114 (R): CB 27.948 27.948 29.647 -1.699 RESID 114 (R): H 7.196 7.196 8.137 -0.941 RESID 115 (D): N 121.346 121.346 118.816 2.530 RESID 115 (D): HA 4.833 4.833 4.764 0.069 RESID 115 (D): C 178.631 178.631 178.225 0.406 RESID 115 (D): CA 58.149 58.149 57.239 0.910 RESID 115 (D): CB 39.862 39.862 40.067 -0.205 RESID 115 (D): H 7.857 7.857 8.328 -0.471 RESID 116 (V): N 118.999 118.999 120.005 -1.006 RESID 116 (V): HA 3.805 3.805 3.698 0.107 RESID 116 (V): C 178.229 178.229 177.857 0.372 RESID 116 (V): CA 66.186 66.186 66.093 0.093 RESID 116 (V): CB 32.101 32.101 31.611 0.490 RESID 116 (V): H 8.106 8.106 7.314 0.792 RESID 117 (A): N 121.897 121.897 122.180 -0.283 RESID 117 (A): HA 3.823 3.823 4.247 -0.424 RESID 117 (A): C 181.836 181.836 178.327 3.509 RESID 117 (A): CA 55.590 55.590 54.528 1.062 RESID 117 (A): CB 18.080 18.080 18.212 -0.132 RESID 117 (A): H 8.166 8.166 7.802 0.364 RESID 118 (Y): N 119.200 119.200 117.796 1.404 RESID 118 (Y): HA 3.993 3.993 4.300 -0.307 RESID 118 (Y): C 178.365 178.365 178.084 0.281 RESID 118 (Y): CA 65.149 65.149 59.732 5.417 RESID 118 (Y): CB 38.308 38.308 38.438 -0.130 RESID 118 (Y): H 8.753 8.753 7.384 1.369 RESID 119 (Q): N 120.500 120.500 119.139 1.361 RESID 119 (Q): HA 3.979 3.979 3.904 0.075 RESID 119 (Q): C 179.265 179.265 178.363 0.902 RESID 119 (Q): CA 60.011 60.011 59.785 0.226 RESID 119 (Q): CB 28.352 28.352 28.540 -0.188 RESID 119 (Q): H 8.767 8.767 8.755 0.012 RESID 120 (E): N 119.710 119.710 118.271 1.439 RESID 120 (E): HA 4.239 4.239 4.075 0.164 RESID 120 (E): C 179.361 179.361 177.842 1.519 RESID 120 (E): CA 58.524 58.524 58.543 -0.019 RESID 120 (E): CB 29.108 29.108 29.250 -0.142 RESID 120 (E): H 8.468 8.468 8.037 0.431 RESID 121 (A): N 124.916 124.916 121.546 3.370 RESID 121 (A): HA 4.270 4.270 4.291 -0.021 RESID 121 (A): C 178.468 178.468 178.727 -0.259 RESID 121 (A): CA 54.939 54.939 54.622 0.317 RESID 121 (A): CB 16.919 16.919 19.591 -2.672 RESID 121 (A): H 7.858 7.858 7.690 0.168 RESID 122 (V): N 119.263 119.263 117.509 1.754 RESID 122 (V): HA 3.269 3.269 3.471 -0.202 RESID 122 (V): C 178.487 178.487 177.325 1.162 RESID 122 (V): CA 67.130 67.130 65.896 1.234 RESID 122 (V): CB 31.467 31.467 31.337 0.130 RESID 122 (V): H 8.480 8.480 8.410 0.070 RESID 123 (R): N 121.580 121.580 118.994 2.586 RESID 123 (R): HA 3.949 3.949 4.180 -0.231 RESID 123 (R): C 179.253 179.253 178.305 0.948 RESID 123 (R): CA 60.050 60.050 58.861 1.188 RESID 123 (R): CB 30.044 30.044 28.949 1.095 RESID 123 (R): H 8.315 8.315 8.772 -0.457 RESID 124 (T): N 117.270 117.270 115.934 1.336 RESID 124 (T): HA 3.842 3.842 4.253 -0.411 RESID 124 (T): C 177.007 177.007 176.289 0.718 RESID 124 (T): CA 67.265 67.265 65.702 1.563 RESID 124 (T): CB 68.514 68.514 68.975 -0.461 RESID 124 (T): H 8.245 8.245 7.598 0.647 RESID 125 (L): N 122.795 122.795 121.781 1.014 RESID 125 (L): HA 3.963 3.963 4.134 -0.171 RESID 125 (L): C 179.697 179.697 178.629 1.068 RESID 125 (L): CA 61.502 61.502 58.215 3.287 RESID 125 (L): CB 41.388 41.388 40.949 0.439 RESID 125 (L): H 8.559 8.559 8.706 -0.147 RESID 126 (S): N 114.738 114.738 114.713 0.025 RESID 126 (S): HA 4.279 4.279 4.280 -0.001 RESID 126 (S): C 178.291 178.291 176.306 1.985 RESID 126 (S): CA 61.747 61.747 60.612 1.135 RESID 126 (S): CB 62.745 62.745 62.889 -0.144 RESID 126 (S): H 8.730 8.730 8.228 0.502 RESID 127 (S): N 117.148 117.148 116.345 0.803 RESID 127 (S): HA 4.319 4.319 4.249 0.070 RESID 127 (S): C 174.474 174.474 176.061 -1.587 RESID 127 (S): CA 61.392 61.392 60.531 0.862 RESID 127 (S): CB 63.190 63.190 63.504 -0.314 RESID 127 (S): H 8.018 8.018 7.769 0.249 RESID 128 (R): N 116.741 116.741 116.919 -0.178 RESID 128 (R): HA 4.769 4.769 4.498 0.271 RESID 128 (R): C 174.919 174.919 175.837 -0.918 RESID 128 (R): CA 54.534 54.534 56.346 -1.812 RESID 128 (R): CB 30.715 30.715 31.240 -0.525 RESID 128 (R): H 7.086 7.086 7.501 -0.415 RESID 129 (D): N 120.967 120.967 119.071 1.896 RESID 129 (D): HA 4.338 4.338 4.337 0.001 RESID 129 (D): C 175.052 175.052 175.496 -0.444 RESID 129 (D): CA 55.105 55.105 55.420 -0.315 RESID 129 (D): CB 39.381 39.381 39.104 0.277 RESID 129 (D): H 8.020 8.020 8.001 0.019 RESID 130 (D): N 117.331 117.331 118.353 -1.022 RESID 130 (D): HA 4.494 4.494 4.403 0.091 RESID 130 (D): C 178.975 178.975 176.626 2.349 RESID 130 (D): CA 55.234 55.234 54.009 1.225 RESID 130 (D): CB 45.115 45.115 41.870 3.245 RESID 130 (D): H 7.825 7.825 8.226 -0.401 RESID 131 (H): N 127.457 127.457 115.675 11.782 RESID 131 (H): HA 4.625 4.625 4.548 0.077 RESID 131 (H): C 176.258 176.258 174.788 1.470 RESID 131 (H): CA 58.290 58.290 57.029 1.261 RESID 131 (H): CB 29.040 29.040 30.092 -1.052 RESID 131 (H): H 9.221 9.221 8.021 1.200 RESID 132 (R): N 120.735 120.735 119.116 1.619 RESID 132 (R): HA 4.618 4.618 4.594 0.024 RESID 132 (R): C 175.687 175.687 176.929 -1.242 RESID 132 (R): CA 55.707 55.707 55.715 -0.008 RESID 132 (R): CB 29.267 29.267 29.995 -0.728 RESID 132 (R): H 9.479 9.479 7.919 1.560 RESID 133 (L): N 120.131 120.131 122.203 -2.072 RESID 133 (L): HA 3.675 3.675 3.940 -0.265 RESID 133 (L): C 177.272 177.272 177.891 -0.619 RESID 133 (L): CA 58.704 58.704 58.666 0.038 RESID 133 (L): CB 42.026 42.026 41.214 0.812 RESID 133 (L): H 7.660 7.660 7.323 0.337 RESID 134 (G): N 105.830 105.830 105.771 0.059 RESID 134 (G): C 176.033 176.033 175.411 0.622 RESID 134 (G): CA 47.300 47.300 47.255 0.045 RESID 134 (G): H 8.645 8.645 8.758 -0.113 RESID 135 (E): N 123.418 123.418 118.752 4.666 RESID 135 (E): HA 4.162 4.162 4.206 -0.044 RESID 135 (E): C 179.586 179.586 177.744 1.842 RESID 135 (E): CA 59.062 59.062 57.899 1.163 RESID 135 (E): CB 29.711 29.711 29.530 0.181 RESID 135 (E): H 7.631 7.631 7.773 -0.142 RESID 136 (L): N 122.139 122.139 121.451 0.688 RESID 136 (L): HA 3.695 3.695 4.190 -0.495 RESID 136 (L): C 177.748 177.748 177.910 -0.162 RESID 136 (L): CA 57.835 57.835 56.865 0.970 RESID 136 (L): CB 39.188 39.188 41.733 -2.545 RESID 136 (L): H 7.799 7.799 7.983 -0.184 RESID 137 (Q): N 118.421 118.421 116.610 1.811 RESID 137 (Q): HA 3.669 3.669 3.752 -0.083 RESID 137 (Q): C 178.731 178.731 177.227 1.504 RESID 137 (Q): CA 60.022 60.022 57.607 2.415 RESID 137 (Q): CB 28.433 28.433 27.521 0.912 RESID 137 (Q): H 9.050 9.050 7.902 1.148 RESID 138 (D): N 119.712 119.712 116.330 3.382 RESID 138 (D): HA 4.324 4.324 4.523 -0.199 RESID 138 (D): C 177.749 177.749 176.853 0.896 RESID 138 (D): CA 57.530 57.530 55.346 2.184 RESID 138 (D): CB 40.716 40.716 41.155 -0.439 RESID 138 (D): H 7.968 7.968 7.412 0.556 RESID 139 (E): N 122.678 122.678 121.560 1.118 RESID 139 (E): HA 3.955 3.955 4.285 -0.330 RESID 139 (E): C 177.616 177.616 177.832 -0.216 RESID 139 (E): CA 59.675 59.675 58.511 1.164 RESID 139 (E): CB 31.055 31.055 30.515 0.540 RESID 139 (E): H 7.933 7.933 8.028 -0.095 RESID 140 (A): N 120.408 120.408 121.130 -0.722 RESID 140 (A): HA 2.521 2.521 2.709 -0.188 RESID 140 (A): C 179.032 179.032 178.760 0.272 RESID 140 (A): CA 54.548 54.548 54.188 0.360 RESID 140 (A): CB 18.714 18.714 17.442 1.272 RESID 140 (A): H 8.873 8.873 8.236 0.637 RESID 141 (R): N 117.305 117.305 117.334 -0.029 RESID 141 (R): HA 3.742 3.742 4.034 -0.292 RESID 141 (R): C 179.049 179.049 178.628 0.421 RESID 141 (R): CA 59.292 59.292 58.656 0.636 RESID 141 (R): CB 29.943 29.943 30.078 -0.134 RESID 141 (R): H 8.019 8.019 7.997 0.022 RESID 142 (N): N 116.961 116.961 116.770 0.191 RESID 142 (N): HA 4.336 4.336 4.460 -0.124 RESID 142 (N): C 177.219 177.219 176.740 0.479 RESID 142 (N): CA 56.168 56.168 55.442 0.726 RESID 142 (N): CB 39.222 39.222 38.121 1.101 RESID 142 (N): H 7.723 7.723 7.864 -0.141 RESID 143 (R): N 116.318 116.318 118.615 -2.297 RESID 143 (R): HA 4.001 4.001 4.430 -0.429 RESID 143 (R): C 177.773 177.773 178.272 -0.499 RESID 143 (R): CA 57.554 57.554 57.178 0.376 RESID 143 (R): CB 31.080 31.080 30.541 0.539 RESID 143 (R): H 8.141 8.141 7.914 0.227 RESID 144 (C): N 112.833 112.833 116.799 -3.966 RESID 144 (C): HA 4.313 4.313 4.338 -0.024 RESID 144 (C): C 175.801 175.801 175.207 0.594 RESID 144 (C): CA 59.159 59.159 61.958 -2.799 RESID 144 (C): CB 28.555 28.555 28.393 0.162 RESID 144 (C): H 8.025 8.025 8.047 -0.022 RESID 145 (G): N 107.562 107.562 107.489 0.073 RESID 145 (G): C 174.284 174.284 173.074 1.210 RESID 145 (G): CA 46.023 46.023 44.946 1.077 RESID 145 (G): H 7.594 7.594 7.845 -0.251 RESID 146 (W): N 117.830 117.830 122.189 -4.359 RESID 146 (W): HA 4.716 4.716 4.963 -0.247 RESID 146 (W): C 175.221 175.221 174.292 0.929 RESID 146 (W): CA 55.637 55.637 54.519 1.118 RESID 146 (W): CB 29.723 29.723 29.574 0.149 RESID 146 (W): H 7.402 7.402 7.772 -0.370 RESID 147 (D): N 119.226 119.226 121.793 -2.567 RESID 147 (D): HA 4.523 4.523 4.706 -0.183 RESID 147 (D): C 175.947 175.947 175.890 0.057 RESID 147 (D): CA 54.157 54.157 53.479 0.678 RESID 147 (D): CB 40.484 40.484 39.765 0.719 RESID 147 (D): H 8.595 8.595 8.451 0.144 RESID 148 (I): N 121.747 121.747 120.014 1.733 RESID 148 (I): HA 3.683 3.683 3.443 0.240 RESID 148 (I): C 175.837 175.837 175.034 0.803 RESID 148 (I): CA 61.348 61.348 62.072 -0.724 RESID 148 (I): CB 38.323 38.323 36.765 1.558 RESID 148 (I): H 7.697 7.697 6.913 0.784 RESID 149 (A): N 125.370 125.370 119.480 5.890 RESID 149 (A): HA 4.274 4.274 4.190 0.084 RESID 149 (A): C 177.665 177.665 177.504 0.161 RESID 149 (A): CA 52.402 52.402 52.002 0.400 RESID 149 (A): CB 19.439 19.439 18.901 0.538 RESID 149 (A): H 8.122 8.122 7.648 0.474 RESID 150 (G): N 107.255 107.255 107.748 -0.493 RESID 150 (G): C 173.228 173.228 174.127 -0.899 RESID 150 (G): CA 44.969 44.969 45.211 -0.242 RESID 150 (G): H 7.981 7.981 7.719 0.262 RESID 151 (D): N 121.130 121.130 120.193 0.937 RESID 151 (D): HA 4.789 4.789 4.476 0.313 RESID 151 (D): CA 52.113 52.113 54.466 -2.353 RESID 151 (D): CB 41.415 41.415 40.948 0.467 RESID 151 (D): H 8.130 8.130 7.663 0.467 RESID 152 (P): HA 4.353 4.353 4.446 -0.093 RESID 152 (P): C 177.633 177.633 176.796 0.837 RESID 152 (P): CA 63.980 63.980 63.052 0.928 RESID 152 (P): CB 31.921 31.921 32.274 -0.353 RESID 153 (G): N 108.092 108.092 106.711 1.381 RESID 153 (G): C 174.336 174.336 174.322 0.014 RESID 153 (G): CA 45.403 45.403 45.014 0.389 RESID 153 (G): H 8.498 8.498 8.310 0.188 RESID 154 (S): N 115.423 115.423 112.042 3.381 RESID 154 (S): HA 4.420 4.420 4.124 0.296 RESID 154 (S): C 174.223 174.223 174.316 -0.093 RESID 154 (S): CA 58.449 58.449 59.142 -0.693 RESID 154 (S): CB 63.971 63.971 62.370 1.601 RESID 154 (S): H 7.939 7.939 8.296 -0.357 RESID 155 (I): N 122.386 122.386 116.807 5.579 RESID 155 (I): HA 4.156 4.156 4.400 -0.244 RESID 155 (I): C 175.269 175.269 175.584 -0.315 RESID 155 (I): CA 61.377 61.377 59.520 1.857 RESID 155 (I): CB 38.498 38.498 40.239 -1.741 RESID 155 (I): H 7.971 7.971 7.424 0.547 N HA C CA CB H RESID 2 (A): 1.834 -0.422 1.243 1.072 -0.511 0.307 RESID 3 (C): -6.083 0.055 0.692 0.089 -0.243 -0.435 RESID 4 (T): -2.306 0.290 -0.153 -2.748 0.310 -0.153 RESID 5 (G): -3.582 ----- ----- -1.672 ----- -0.077 RESID 6 (P): ----- -0.378 0.051 0.788 -1.857 ----- RESID 7 (S): 5.388 0.028 -1.877 0.959 0.498 0.639 RESID 8 (L): -1.903 -0.255 ----- -0.061 -1.381 0.948 RESID 9 (P): ----- -0.353 0.966 0.778 -0.347 ----- RESID 10 (S): -1.472 0.139 -0.266 0.024 -0.127 -0.695 RESID 11 (A): 3.279 -0.065 -0.183 0.676 -0.837 0.466 RESID 12 (F): -2.146 -0.122 1.135 1.299 -0.301 -0.396 RESID 13 (D): -1.165 -0.070 0.613 -0.015 -0.575 -0.514 RESID 14 (I): 3.295 -0.006 1.040 1.149 -0.261 0.002 RESID 15 (L): -2.589 -0.035 -0.935 -0.722 0.420 0.083 RESID 16 (G): -2.160 ----- 0.827 0.349 ----- 0.363 RESID 17 (A): 0.483 -0.140 0.448 -0.053 0.300 0.482 RESID 18 (A): -1.016 -0.057 0.810 0.628 -1.102 -0.132 RESID 19 (G): -0.572 ----- -0.010 -1.102 ----- 0.167 RESID 20 (Q): -2.186 -0.080 -0.266 0.973 0.527 -0.192 RESID 21 (D): 1.756 -0.022 1.373 0.816 0.678 -0.417 RESID 22 (K): 2.462 -0.029 0.411 -0.787 -1.481 0.210 RESID 23 (L): -0.064 -0.167 0.348 1.148 -0.772 0.111 RESID 24 (L): -0.054 0.162 0.599 0.123 0.152 0.835 RESID 25 (Y): 1.194 0.182 0.651 0.094 -0.378 -0.931 RESID 26 (L): 2.876 0.762 -0.942 0.671 1.119 1.300 RESID 27 (K): 0.523 -0.152 -2.038 0.682 0.306 0.664 RESID 28 (H): -1.757 -0.036 1.362 0.199 0.556 -0.929 RESID 29 (K): 1.579 -0.423 0.354 0.970 0.160 0.663 RESID 30 (L): -4.685 0.194 -2.257 -1.217 0.701 0.059 RESID 31 (K): 0.290 -0.293 -1.115 -1.699 -0.232 -0.558 RESID 32 (T): 0.176 -0.106 ----- 0.677 -0.191 -0.285 RESID 33 (P): ----- -0.309 0.072 1.079 -0.230 ----- RESID 34 (R): 0.758 0.091 ----- -0.029 2.556 0.514 RESID 35 (P): ----- -0.028 0.627 0.072 1.952 ----- RESID 36 (G): -2.761 ----- 0.361 1.405 ----- 0.226 RESID 37 (C): -1.032 0.188 0.041 -0.596 -0.681 -0.035 RESID 38 (Q): 0.530 -0.351 0.389 2.033 -1.599 0.449 RESID 39 (G): 1.098 ----- -0.414 -0.145 ----- 0.387 RESID 40 (Q): -1.696 -0.081 -0.604 -0.417 0.551 0.079 RESID 41 (D): -0.421 0.088 0.441 -1.109 -0.903 -0.115 RESID 42 (L): 4.649 -0.057 -0.886 -0.575 -0.715 0.317 RESID 43 (L): -1.630 0.458 -0.193 0.232 -0.559 -0.250 RESID 44 (H): 0.792 -0.206 -0.948 2.760 -0.530 0.088 RESID 45 (A): 0.725 -0.384 0.917 1.817 -1.555 -0.713 RESID 46 (M): -0.554 -0.420 1.199 3.193 1.855 0.254 RESID 47 (V): 0.836 -0.415 0.225 2.815 -0.507 0.438 RESID 48 (L): -1.619 -0.114 0.370 0.527 0.769 0.407 RESID 49 (L): -0.589 -0.090 2.482 0.175 0.070 -0.039 RESID 50 (K): 3.403 0.041 0.147 -2.562 -0.519 0.270 RESID 51 (L): 2.815 0.006 -1.260 -0.441 0.918 0.458 RESID 52 (G): 3.031 ----- 1.384 1.121 ----- -0.277 RESID 53 (Q): 4.183 -0.054 0.068 0.228 -2.640 0.214 RESID 54 (E): -2.813 -0.309 1.260 1.631 0.905 -1.042 RESID 55 (T): 0.343 -0.075 0.010 0.278 -0.180 0.158 RESID 56 (E): 2.384 -0.259 1.532 1.376 -0.339 1.121 RESID 57 (A): -0.587 0.088 -0.446 0.447 0.630 0.923 RESID 58 (R): 0.050 -0.132 0.564 1.292 0.076 0.158 RESID 59 (I): 0.504 0.105 1.631 0.608 0.549 -0.164 RESID 60 (S): 1.899 0.084 0.035 0.739 -0.345 -0.144 RESID 61 (L): -2.383 -0.097 1.204 -0.074 -0.624 0.364 RESID 62 (E): 5.052 0.028 2.048 1.196 -0.821 -0.266 RESID 63 (A): -0.037 -0.099 1.066 1.451 -1.186 -0.263 RESID 64 (L): -0.106 -0.028 1.210 -0.042 0.855 -0.129 RESID 65 (K): -2.618 0.072 -2.556 0.239 0.228 -1.412 RESID 66 (A): 1.343 0.008 0.584 -0.039 -0.616 0.334 RESID 67 (D): 0.269 0.192 0.118 -1.299 2.983 0.551 RESID 68 (A): 1.641 -0.361 2.132 1.468 0.616 0.379 RESID 69 (V): 2.477 -0.259 0.071 2.073 -1.177 0.608 RESID 70 (A): -0.317 -0.363 1.049 0.339 0.533 -0.036 RESID 71 (R): -0.831 -0.097 0.472 1.332 0.875 0.414 RESID 72 (L): 2.351 -0.192 0.560 1.550 -0.082 0.118 RESID 73 (V): 0.922 -0.389 0.170 0.690 0.014 -0.207 RESID 74 (A): -2.559 -0.278 0.874 -0.664 -0.460 0.609 RESID 75 (R): 0.289 0.196 -0.335 0.103 1.189 0.176 RESID 76 (Q): -2.289 -0.092 1.707 0.017 -0.630 0.527 RESID 77 (W): -2.883 0.144 -1.640 0.922 -0.337 0.421 RESID 78 (A): -0.258 0.689 -1.753 -2.962 1.888 -0.195 RESID 79 (G): 1.005 ----- -0.143 1.672 ----- -0.337 RESID 80 (V): 1.352 0.122 -1.722 -1.837 -0.349 0.303 RESID 81 (D): 1.833 0.029 0.016 0.640 2.056 -0.137 RESID 82 (S): 2.710 0.477 0.170 -1.565 2.098 0.079 RESID 83 (T): 8.372 0.342 -0.637 -1.938 0.387 0.229 RESID 84 (E): 2.606 -0.190 0.477 0.697 -0.136 0.448 RESID 85 (D): 3.168 -0.050 ----- 1.117 -0.553 -0.000 RESID 86 (P): ----- -0.130 0.991 0.646 1.423 ----- RESID 87 (E): -2.905 -0.144 1.078 0.773 -0.860 0.129 RESID 88 (E): -0.561 0.152 ----- -0.968 -0.099 -0.078 RESID 89 (P): ----- 0.070 ----- 0.065 0.176 ----- RESID 90 (P): ----- 0.038 1.254 -0.540 0.094 ----- RESID 91 (D): -0.601 0.060 -0.005 0.608 0.254 0.204 RESID 92 (V): 1.041 0.194 -0.371 -1.230 0.145 0.512 RESID 93 (S): 2.364 -0.541 1.299 2.249 -2.284 0.680 RESID 94 (W): 2.998 0.068 -0.016 -1.828 1.565 -0.805 RESID 95 (A): 2.042 0.065 0.402 0.737 0.379 0.047 RESID 96 (V): -0.053 -0.302 -0.828 1.415 1.230 0.620 RESID 97 (A): 0.328 -0.208 -1.186 1.346 -4.303 -0.829 RESID 98 (R): -1.553 -0.254 1.071 1.801 -0.086 -0.381 RESID 99 (L): -3.288 -0.219 0.715 0.803 0.328 0.148 RESID 100 (Y): -0.667 -0.298 1.291 1.385 0.363 0.185 RESID 101 (H): 1.337 0.115 0.952 2.892 1.954 0.760 RESID 102 (L): 0.065 -0.253 1.081 2.100 -0.359 -0.516 RESID 103 (L): -3.816 -0.309 0.719 0.331 0.837 0.976 RESID 104 (A): 4.525 -0.109 4.661 1.524 -1.044 0.912 RESID 105 (E): 5.816 -0.365 1.474 2.128 -0.108 0.431 RESID 106 (E): -1.880 -0.049 -0.759 -0.206 -1.109 -0.031 RESID 107 (K): -2.712 0.024 0.707 0.298 -1.233 -0.137 RESID 108 (L): 1.143 -0.144 -1.268 -0.302 -1.569 -0.008 RESID 109 (C): -4.612 0.062 ----- -1.423 -1.485 -0.214 RESID 110 (P): ----- 0.018 -0.267 0.153 -0.132 ----- RESID 111 (A): 1.091 -0.000 0.024 0.606 -0.221 0.275 RESID 112 (S): -2.414 -0.072 0.362 -0.596 -0.917 0.003 RESID 113 (L): 1.672 -0.019 0.926 1.100 0.928 -0.971 RESID 114 (R): -0.780 0.179 0.033 0.358 -1.699 -0.941 RESID 115 (D): 2.530 0.069 0.406 0.910 -0.205 -0.471 RESID 116 (V): -1.006 0.107 0.372 0.093 0.490 0.792 RESID 117 (A): -0.283 -0.424 3.509 1.062 -0.132 0.364 RESID 118 (Y): 1.404 -0.307 0.281 5.417 -0.130 1.369 RESID 119 (Q): 1.361 0.075 0.902 0.226 -0.188 0.012 RESID 120 (E): 1.439 0.164 1.519 -0.019 -0.142 0.431 RESID 121 (A): 3.370 -0.021 -0.259 0.317 -2.672 0.168 RESID 122 (V): 1.754 -0.202 1.162 1.234 0.130 0.070 RESID 123 (R): 2.586 -0.231 0.948 1.188 1.095 -0.457 RESID 124 (T): 1.336 -0.411 0.718 1.563 -0.461 0.647 RESID 125 (L): 1.014 -0.171 1.068 3.287 0.439 -0.147 RESID 126 (S): 0.025 -0.001 1.985 1.135 -0.144 0.502 RESID 127 (S): 0.803 0.070 -1.587 0.862 -0.314 0.249 RESID 128 (R): -0.178 0.271 -0.918 -1.812 -0.525 -0.415 RESID 129 (D): 1.896 0.001 -0.444 -0.315 0.277 0.019 RESID 130 (D): -1.022 0.091 2.349 1.225 3.245 -0.401 RESID 131 (H): 11.782 0.077 1.470 1.261 -1.052 1.200 RESID 132 (R): 1.619 0.024 -1.242 -0.008 -0.728 1.560 RESID 133 (L): -2.072 -0.265 -0.619 0.038 0.812 0.337 RESID 134 (G): 0.059 ----- 0.622 0.045 ----- -0.113 RESID 135 (E): 4.666 -0.044 1.842 1.163 0.181 -0.142 RESID 136 (L): 0.688 -0.495 -0.162 0.970 -2.545 -0.184 RESID 137 (Q): 1.811 -0.083 1.504 2.415 0.912 1.148 RESID 138 (D): 3.382 -0.199 0.896 2.184 -0.439 0.556 RESID 139 (E): 1.118 -0.330 -0.216 1.164 0.540 -0.095 RESID 140 (A): -0.722 -0.188 0.272 0.360 1.272 0.637 RESID 141 (R): -0.029 -0.292 0.421 0.636 -0.134 0.022 RESID 142 (N): 0.191 -0.124 0.479 0.726 1.101 -0.141 RESID 143 (R): -2.297 -0.429 -0.499 0.376 0.539 0.227 RESID 144 (C): -3.966 -0.024 0.594 -2.799 0.162 -0.022 RESID 145 (G): 0.073 ----- 1.210 1.077 ----- -0.251 RESID 146 (W): -4.359 -0.247 0.929 1.118 0.149 -0.370 RESID 147 (D): -2.567 -0.183 0.057 0.678 0.719 0.144 RESID 148 (I): 1.733 0.240 0.803 -0.724 1.558 0.784 RESID 149 (A): 5.890 0.084 0.161 0.400 0.538 0.474 RESID 150 (G): -0.493 ----- -0.899 -0.242 ----- 0.262 RESID 151 (D): 0.937 0.313 ----- -2.353 0.467 0.467 RESID 152 (P): ----- -0.093 0.837 0.928 -0.353 ----- RESID 153 (G): 1.381 ----- 0.014 0.389 ----- 0.188 RESID 154 (S): 3.381 0.296 -0.093 -0.693 1.601 -0.357 RESID 155 (I): 5.579 -0.244 -0.315 1.857 -1.741 0.547 DATA CS_STAT_INFO N RMS: 2.596 ppm Count: 146 Average Difference: -0.484 +/- 2.559 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 166 Average Difference: 0.040 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 146 Average Difference: -0.352 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 155 Average Difference: -0.457 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 144 Average Difference: 0.012 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 146 Average Difference: -0.126 +/- 0.503 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 122.993 -0.415 RESID 1 (M): HA 4.438 4.438 4.709 -0.271 RESID 1 (M): C 175.498 175.498 174.756 0.742 RESID 1 (M): CA 55.209 55.209 55.513 -0.304 RESID 1 (M): CB 33.127 33.127 33.421 -0.294 RESID 1 (M): H 8.334 8.334 8.556 -0.222 RESID 2 (A): N 125.676 125.676 121.698 3.978 RESID 2 (A): HA 4.321 4.321 4.517 -0.196 RESID 2 (A): C 177.475 177.475 175.674 1.801 RESID 2 (A): CA 52.543 52.543 51.619 0.924 RESID 2 (A): CB 19.224 19.224 20.892 -1.668 RESID 2 (A): H 8.413 8.413 7.746 0.667 RESID 3 (C): N 118.706 118.706 119.116 -0.410 RESID 3 (C): HA 4.582 4.582 4.550 0.032 RESID 3 (C): C 174.779 174.779 175.928 -1.149 RESID 3 (C): CA 58.348 58.348 60.514 -2.166 RESID 3 (C): CB 28.183 28.183 29.108 -0.925 RESID 3 (C): H 8.396 8.396 8.764 -0.368 RESID 4 (T): N 115.763 115.763 112.232 3.531 RESID 4 (T): HA 4.377 4.377 4.465 -0.088 RESID 4 (T): C 174.653 174.653 174.528 0.125 RESID 4 (T): CA 61.719 61.719 62.187 -0.468 RESID 4 (T): CB 69.767 69.767 70.562 -0.795 RESID 4 (T): H 8.211 8.211 8.265 -0.054 RESID 5 (G): N 110.808 110.808 111.285 -0.477 RESID 5 (G): CA 44.433 44.433 45.699 -1.266 RESID 5 (G): H 8.222 8.222 8.111 0.111 RESID 6 (P): HA 4.189 4.189 4.600 -0.411 RESID 6 (P): C 175.723 175.723 175.730 -0.007 RESID 6 (P): CA 63.210 63.210 62.511 0.699 RESID 6 (P): CB 31.090 31.090 32.934 -1.843 RESID 7 (S): N 115.811 115.811 110.289 5.522 RESID 7 (S): HA 4.607 4.607 4.571 0.036 RESID 7 (S): C 173.309 173.309 175.152 -1.843 RESID 7 (S): CA 57.647 57.647 57.638 0.009 RESID 7 (S): CB 65.566 65.566 65.770 -0.204 RESID 7 (S): H 8.078 8.078 7.666 0.412 RESID 8 (L): N 121.865 121.865 122.572 -0.707 RESID 8 (L): HA 4.303 4.303 4.464 -0.161 RESID 8 (L): CA 59.649 59.649 59.616 0.033 RESID 8 (L): CB 39.579 39.579 40.502 -0.923 RESID 8 (L): H 9.890 9.890 8.728 1.162 RESID 9 (P): HA 4.561 4.561 4.873 -0.312 RESID 9 (P): C 179.805 179.805 178.764 1.041 RESID 9 (P): CA 66.441 66.441 65.659 0.782 RESID 9 (P): CB 31.042 31.042 31.461 -0.419 RESID 10 (S): N 114.120 114.120 115.457 -1.337 RESID 10 (S): HA 4.356 4.356 4.142 0.214 RESID 10 (S): C 176.255 176.255 176.406 -0.151 RESID 10 (S): CA 62.273 62.273 62.419 -0.146 RESID 10 (S): CB 62.789 62.789 62.874 -0.085 RESID 10 (S): H 7.984 7.984 8.464 -0.480 RESID 11 (A): N 126.630 126.630 122.287 4.343 RESID 11 (A): HA 3.749 3.749 3.883 -0.134 RESID 11 (A): C 179.178 179.178 179.027 0.151 RESID 11 (A): CA 55.193 55.193 54.404 0.789 RESID 11 (A): CB 17.365 17.365 18.217 -0.852 RESID 11 (A): H 8.407 8.407 7.938 0.469 RESID 12 (F): N 116.698 116.698 119.162 -2.464 RESID 12 (F): HA 3.937 3.937 4.071 -0.134 RESID 12 (F): C 178.386 178.386 176.965 1.421 RESID 12 (F): CA 62.011 62.011 61.691 0.320 RESID 12 (F): CB 38.775 38.775 39.410 -0.635 RESID 12 (F): H 7.743 7.743 8.000 -0.257 RESID 13 (D): N 119.884 119.884 120.860 -0.976 RESID 13 (D): HA 4.402 4.402 4.462 -0.060 RESID 13 (D): C 179.625 179.625 178.670 0.955 RESID 13 (D): CA 57.354 57.354 57.687 -0.333 RESID 13 (D): CB 40.257 40.257 40.835 -0.578 RESID 13 (D): H 7.914 7.914 8.059 -0.145 RESID 14 (I): N 123.303 123.303 118.617 4.686 RESID 14 (I): HA 3.640 3.640 3.752 -0.112 RESID 14 (I): C 179.123 179.123 176.997 2.126 RESID 14 (I): CA 65.438 65.438 63.883 1.555 RESID 14 (I): CB 37.466 37.466 37.831 -0.365 RESID 14 (I): H 8.115 8.115 7.545 0.570 RESID 15 (L): N 118.621 118.621 119.137 -0.516 RESID 15 (L): HA 3.846 3.846 4.037 -0.191 RESID 15 (L): C 178.603 178.603 179.175 -0.572 RESID 15 (L): CA 57.504 57.504 57.282 0.223 RESID 15 (L): CB 42.035 42.035 42.136 -0.101 RESID 15 (L): H 7.648 7.648 7.305 0.343 RESID 16 (G): N 103.419 103.419 105.560 -2.141 RESID 16 (G): C 175.087 175.087 174.728 0.359 RESID 16 (G): CA 46.778 46.778 46.398 0.380 RESID 16 (G): H 8.219 8.219 7.913 0.306 RESID 17 (A): N 121.895 121.895 121.830 0.065 RESID 17 (A): HA 4.381 4.381 4.615 -0.234 RESID 17 (A): C 178.051 178.051 176.864 1.187 RESID 17 (A): CA 52.239 52.239 51.480 0.758 RESID 17 (A): CB 18.869 18.869 18.522 0.347 RESID 17 (A): H 7.607 7.607 7.425 0.182 RESID 18 (A): N 121.318 121.318 122.498 -1.180 RESID 18 (A): HA 4.120 4.120 4.400 -0.280 RESID 18 (A): C 178.427 178.427 176.706 1.721 RESID 18 (A): CA 54.002 54.002 52.497 1.505 RESID 18 (A): CB 19.091 19.091 20.811 -1.720 RESID 18 (A): H 7.474 7.474 7.831 -0.357 RESID 19 (G): N 104.401 104.401 105.924 -1.523 RESID 19 (G): C 173.477 173.477 173.563 -0.086 RESID 19 (G): CA 44.041 44.041 45.629 -1.588 RESID 19 (G): H 7.624 7.624 7.569 0.055 RESID 20 (Q): N 120.141 120.141 122.498 -2.357 RESID 20 (Q): HA 3.810 3.810 3.867 -0.057 RESID 20 (Q): C 177.255 177.255 177.065 0.190 RESID 20 (Q): CA 60.028 60.028 59.100 0.928 RESID 20 (Q): CB 29.092 29.092 28.571 0.521 RESID 20 (Q): H 8.553 8.553 8.650 -0.097 RESID 21 (D): N 116.957 116.957 116.083 0.874 RESID 21 (D): HA 4.353 4.353 4.364 -0.011 RESID 21 (D): C 179.392 179.392 178.351 1.041 RESID 21 (D): CA 57.833 57.833 56.977 0.856 RESID 21 (D): CB 39.786 39.786 39.258 0.528 RESID 21 (D): H 8.523 8.523 8.721 -0.198 RESID 22 (K): N 121.936 121.936 119.912 2.024 RESID 22 (K): HA 4.311 4.311 4.267 0.044 RESID 22 (K): C 178.862 178.862 178.768 0.094 RESID 22 (K): CA 57.487 57.487 58.681 -1.194 RESID 22 (K): CB 30.907 30.907 32.014 -1.107 RESID 22 (K): H 8.155 8.155 8.128 0.027 RESID 23 (L): N 119.132 119.132 119.597 -0.465 RESID 23 (L): HA 4.001 4.001 4.133 -0.132 RESID 23 (L): C 178.787 178.787 178.544 0.243 RESID 23 (L): CA 58.360 58.360 56.932 1.428 RESID 23 (L): CB 41.243 41.243 40.710 0.533 RESID 23 (L): H 8.174 8.174 7.711 0.463 RESID 24 (L): N 120.186 120.186 119.953 0.233 RESID 24 (L): HA 3.930 3.930 3.696 0.234 RESID 24 (L): C 179.604 179.604 179.261 0.343 RESID 24 (L): CA 58.249 58.249 58.406 -0.156 RESID 24 (L): CB 41.648 41.648 41.215 0.433 RESID 24 (L): H 8.628 8.628 7.490 1.138 RESID 25 (Y): N 121.109 121.109 118.707 2.402 RESID 25 (Y): HA 4.420 4.420 4.095 0.325 RESID 25 (Y): C 178.204 178.204 177.614 0.590 RESID 25 (Y): CA 60.727 60.727 60.533 0.194 RESID 25 (Y): CB 37.439 37.439 37.639 -0.200 RESID 25 (Y): H 7.720 7.720 8.575 -0.855 RESID 26 (L): N 121.381 121.381 119.111 2.270 RESID 26 (L): HA 3.722 3.722 2.826 0.896 RESID 26 (L): C 177.963 177.963 178.972 -1.009 RESID 26 (L): CA 57.609 57.609 57.250 0.359 RESID 26 (L): CB 42.090 42.090 41.107 0.983 RESID 26 (L): H 8.533 8.533 7.156 1.377 RESID 27 (K): N 120.589 120.589 119.268 1.321 RESID 27 (K): HA 3.648 3.648 3.767 -0.119 RESID 27 (K): C 176.817 176.817 179.068 -2.251 RESID 27 (K): CA 59.880 59.880 59.407 0.473 RESID 27 (K): CB 32.131 32.131 32.055 0.076 RESID 27 (K): H 8.695 8.695 8.242 0.453 RESID 28 (H): N 113.296 113.296 114.833 -1.537 RESID 28 (H): HA 4.396 4.396 4.339 0.057 RESID 28 (H): C 177.753 177.753 176.698 1.055 RESID 28 (H): CA 58.518 58.518 58.740 -0.222 RESID 28 (H): CB 30.131 30.131 29.601 0.530 RESID 28 (H): H 7.097 7.097 8.299 -1.202 RESID 29 (K): N 120.962 120.962 119.537 1.425 RESID 29 (K): HA 3.833 3.833 4.283 -0.450 RESID 29 (K): C 178.988 178.988 178.712 0.276 RESID 29 (K): CA 59.001 59.001 57.738 1.263 RESID 29 (K): CB 33.765 33.765 32.405 1.360 RESID 29 (K): H 8.326 8.326 7.732 0.594 RESID 30 (L): N 113.735 113.735 119.280 -5.545 RESID 30 (L): HA 4.148 4.148 4.051 0.097 RESID 30 (L): C 175.849 175.849 177.312 -1.463 RESID 30 (L): CA 55.251 55.251 56.147 -0.896 RESID 30 (L): CB 41.460 41.460 40.854 0.606 RESID 30 (L): H 8.390 8.390 8.088 0.302 RESID 31 (K): N 116.451 116.451 115.423 1.028 RESID 31 (K): HA 3.640 3.640 3.974 -0.334 RESID 31 (K): C 176.422 176.422 177.271 -0.849 RESID 31 (K): CA 56.562 56.562 58.142 -1.580 RESID 31 (K): CB 32.147 32.147 32.511 -0.364 RESID 31 (K): H 6.864 6.864 7.349 -0.485 RESID 32 (T): N 116.245 116.245 116.034 0.211 RESID 32 (T): HA 4.492 4.492 4.673 -0.181 RESID 32 (T): CA 59.774 59.774 59.505 0.269 RESID 32 (T): CB 69.772 69.772 69.460 0.312 RESID 32 (T): H 7.208 7.208 7.427 -0.219 RESID 33 (P): HA 4.228 4.228 4.523 -0.295 RESID 33 (P): C 176.358 176.358 176.260 0.098 RESID 33 (P): CA 63.381 63.381 62.248 1.133 RESID 33 (P): CB 32.235 32.235 32.389 -0.154 RESID 34 (R): N 123.301 123.301 122.045 1.256 RESID 34 (R): HA 4.740 4.740 4.719 0.021 RESID 34 (R): CA 53.276 53.276 53.064 0.212 RESID 34 (R): CB 32.121 32.121 29.498 2.623 RESID 34 (R): H 8.454 8.454 7.975 0.479 RESID 35 (P): HA 4.337 4.337 4.430 -0.093 RESID 35 (P): C 177.915 177.915 177.293 0.622 RESID 35 (P): CA 63.486 63.486 63.443 0.043 RESID 35 (P): CB 31.830 31.830 30.411 1.419 RESID 36 (G): N 110.579 110.579 113.524 -2.945 RESID 36 (G): C 174.396 174.396 174.540 -0.144 RESID 36 (G): CA 45.990 45.990 44.884 1.106 RESID 36 (G): H 8.818 8.818 8.479 0.339 RESID 37 (C): N 118.222 118.222 118.993 -0.771 RESID 37 (C): HA 4.696 4.696 4.479 0.217 RESID 37 (C): C 174.123 174.123 174.074 0.049 RESID 37 (C): CA 58.205 58.205 58.885 -0.679 RESID 37 (C): CB 27.965 27.965 28.715 -0.750 RESID 37 (C): H 7.714 7.714 7.676 0.038 RESID 38 (Q): N 123.427 123.427 122.819 0.608 RESID 38 (Q): HA 4.305 4.305 4.453 -0.148 RESID 38 (Q): C 176.276 176.276 175.709 0.567 RESID 38 (Q): CA 57.749 57.749 55.713 2.036 RESID 38 (Q): CB 28.685 28.685 29.885 -1.200 RESID 38 (Q): H 8.822 8.822 8.490 0.332 RESID 39 (G): N 109.239 109.239 107.228 2.011 RESID 39 (G): C 174.870 174.870 175.529 -0.659 RESID 39 (G): CA 45.151 45.151 45.546 -0.395 RESID 39 (G): H 8.804 8.804 8.242 0.562 RESID 40 (Q): N 119.686 119.686 120.737 -1.051 RESID 40 (Q): HA 3.808 3.808 4.016 -0.208 RESID 40 (Q): C 176.371 176.371 177.146 -0.775 RESID 40 (Q): CA 59.556 59.556 60.027 -0.471 RESID 40 (Q): CB 28.727 28.727 28.703 0.024 RESID 40 (Q): H 8.393 8.393 8.431 -0.038 RESID 41 (D): N 118.745 118.745 120.070 -1.325 RESID 41 (D): HA 4.423 4.423 4.315 0.108 RESID 41 (D): C 178.998 178.998 178.544 0.454 RESID 41 (D): CA 56.380 56.380 57.339 -0.959 RESID 41 (D): CB 39.338 39.338 40.137 -0.799 RESID 41 (D): H 8.378 8.378 8.440 -0.062 RESID 42 (L): N 124.709 124.709 119.601 5.108 RESID 42 (L): HA 3.943 3.943 4.042 -0.099 RESID 42 (L): C 177.927 177.927 178.763 -0.836 RESID 42 (L): CA 57.422 57.422 57.922 -0.500 RESID 42 (L): CB 41.248 41.248 41.925 -0.677 RESID 42 (L): H 8.112 8.112 7.897 0.215 RESID 43 (L): N 118.567 118.567 120.166 -1.599 RESID 43 (L): HA 4.106 4.106 3.734 0.372 RESID 43 (L): C 178.079 178.079 177.997 0.082 RESID 43 (L): CA 57.399 57.399 57.382 0.017 RESID 43 (L): CB 40.594 40.594 41.476 -0.882 RESID 43 (L): H 8.000 8.000 7.673 0.327 RESID 44 (H): N 118.301 118.301 117.368 0.933 RESID 44 (H): HA 3.696 3.696 3.961 -0.265 RESID 44 (H): C 175.892 175.892 176.607 -0.715 RESID 44 (H): CA 61.411 61.411 58.381 3.030 RESID 44 (H): CB 29.643 29.643 30.169 -0.526 RESID 44 (H): H 8.680 8.680 8.584 0.096 RESID 45 (A): N 119.693 119.693 119.234 0.459 RESID 45 (A): HA 3.833 3.833 4.310 -0.477 RESID 45 (A): C 179.114 179.114 177.766 1.348 RESID 45 (A): CA 55.773 55.773 53.523 2.250 RESID 45 (A): CB 17.386 17.386 19.102 -1.716 RESID 45 (A): H 7.446 7.446 8.056 -0.610 RESID 46 (M): N 116.005 116.005 116.445 -0.440 RESID 46 (M): HA 3.775 3.775 4.103 -0.328 RESID 46 (M): C 177.728 177.728 176.783 0.945 RESID 46 (M): CA 60.106 60.106 57.126 2.980 RESID 46 (M): CB 33.824 33.824 32.891 0.933 RESID 46 (M): H 7.864 7.864 7.487 0.377 RESID 47 (V): N 121.171 121.171 120.345 0.826 RESID 47 (V): HA 3.244 3.244 3.558 -0.314 RESID 47 (V): C 177.376 177.376 177.146 0.230 RESID 47 (V): CA 67.275 67.275 64.739 2.536 RESID 47 (V): CB 31.207 31.207 31.359 -0.152 RESID 47 (V): H 8.403 8.403 8.285 0.118 RESID 48 (L): N 117.798 117.798 119.732 -1.934 RESID 48 (L): HA 3.748 3.748 3.870 -0.122 RESID 48 (L): C 179.538 179.538 179.400 0.138 RESID 48 (L): CA 58.339 58.339 57.953 0.386 RESID 48 (L): CB 41.153 41.153 40.218 0.935 RESID 48 (L): H 7.823 7.823 7.259 0.564 RESID 49 (L): N 118.085 118.085 118.975 -0.890 RESID 49 (L): HA 3.819 3.819 3.995 -0.176 RESID 49 (L): C 181.440 181.440 179.029 2.411 RESID 49 (L): CA 58.306 58.306 58.353 -0.047 RESID 49 (L): CB 41.133 41.133 41.067 0.066 RESID 49 (L): H 7.844 7.844 8.038 -0.194 RESID 50 (K): N 120.240 120.240 117.901 2.339 RESID 50 (K): HA 4.165 4.165 4.035 0.130 RESID 50 (K): C 178.310 178.310 178.606 -0.296 RESID 50 (K): CA 56.179 56.179 58.753 -2.574 RESID 50 (K): CB 31.135 31.135 31.544 -0.409 RESID 50 (K): H 8.125 8.125 7.734 0.391 RESID 51 (L): N 120.032 120.032 117.377 2.655 RESID 51 (L): HA 4.311 4.311 4.239 0.072 RESID 51 (L): C 177.207 177.207 178.437 -1.230 RESID 51 (L): CA 55.371 55.371 56.482 -1.111 RESID 51 (L): CB 43.630 43.630 42.557 1.073 RESID 51 (L): H 8.025 8.025 7.541 0.484 RESID 52 (G): N 108.071 108.071 104.175 3.896 RESID 52 (G): C 175.160 175.160 173.841 1.319 RESID 52 (G): CA 45.674 45.674 44.698 0.976 RESID 52 (G): H 7.900 7.900 8.144 -0.244 RESID 53 (Q): N 122.790 122.790 119.355 3.435 RESID 53 (Q): HA 4.612 4.612 4.690 -0.078 RESID 53 (Q): C 175.887 175.887 175.547 0.340 RESID 53 (Q): CA 54.062 54.062 53.980 0.082 RESID 53 (Q): CB 26.062 26.062 27.387 -1.325 RESID 53 (Q): H 8.073 8.073 8.022 0.051 RESID 54 (E): N 120.601 120.601 123.309 -2.708 RESID 54 (E): HA 3.725 3.725 4.022 -0.297 RESID 54 (E): C 178.242 178.242 176.950 1.292 RESID 54 (E): CA 60.753 60.753 59.207 1.546 RESID 54 (E): CB 30.072 30.072 29.139 0.933 RESID 54 (E): H 7.753 7.753 8.683 -0.930 RESID 55 (T): N 116.391 116.391 115.877 0.514 RESID 55 (T): HA 3.871 3.871 3.968 -0.097 RESID 55 (T): C 176.644 176.644 176.526 0.118 RESID 55 (T): CA 67.028 67.028 66.643 0.385 RESID 55 (T): CB 68.161 68.161 68.288 -0.127 RESID 55 (T): H 8.517 8.517 8.389 0.128 RESID 56 (E): N 121.830 121.830 119.235 2.595 RESID 56 (E): HA 3.943 3.943 4.278 -0.335 RESID 56 (E): C 179.578 179.578 177.894 1.684 RESID 56 (E): CA 60.068 60.068 58.459 1.609 RESID 56 (E): CB 29.322 29.322 29.762 -0.441 RESID 56 (E): H 8.589 8.589 7.458 1.131 RESID 57 (A): N 122.430 122.430 123.784 -1.354 RESID 57 (A): HA 3.902 3.902 3.868 0.034 RESID 57 (A): C 179.389 179.389 180.029 -0.640 RESID 57 (A): CA 55.469 55.469 55.121 0.348 RESID 57 (A): CB 18.854 18.854 18.351 0.503 RESID 57 (A): H 8.625 8.625 7.654 0.971 RESID 58 (R): N 117.333 117.333 117.498 -0.165 RESID 58 (R): HA 3.838 3.838 3.964 -0.126 RESID 58 (R): C 179.304 179.304 178.706 0.598 RESID 58 (R): CA 60.822 60.822 59.675 1.147 RESID 58 (R): CB 30.058 30.058 29.944 0.114 RESID 58 (R): H 8.465 8.465 8.291 0.174 RESID 59 (I): N 121.120 121.120 120.189 0.931 RESID 59 (I): HA 3.761 3.761 3.649 0.112 RESID 59 (I): C 179.389 179.389 177.954 1.435 RESID 59 (I): CA 65.223 65.223 64.879 0.344 RESID 59 (I): CB 38.301 38.301 37.621 0.680 RESID 59 (I): H 7.746 7.746 7.516 0.230 RESID 60 (S): N 117.548 117.548 115.762 1.786 RESID 60 (S): HA 4.252 4.252 4.167 0.085 RESID 60 (S): C 177.179 177.179 177.430 -0.251 RESID 60 (S): CA 62.616 62.616 61.743 0.873 RESID 60 (S): CB 62.765 62.765 62.989 -0.224 RESID 60 (S): H 8.008 8.008 8.196 -0.188 RESID 61 (L): N 120.438 120.438 123.372 -2.934 RESID 61 (L): HA 3.933 3.933 4.020 -0.087 RESID 61 (L): C 180.019 180.019 178.949 1.070 RESID 61 (L): CA 57.927 57.927 58.197 -0.270 RESID 61 (L): CB 41.239 41.239 41.715 -0.476 RESID 61 (L): H 8.687 8.687 8.481 0.206 RESID 62 (E): N 123.559 123.559 118.282 5.277 RESID 62 (E): HA 4.077 4.077 4.076 0.001 RESID 62 (E): C 179.190 179.190 176.939 2.251 RESID 62 (E): CA 59.308 59.308 57.980 1.328 RESID 62 (E): CB 28.857 28.857 29.788 -0.931 RESID 62 (E): H 8.303 8.303 8.511 -0.208 RESID 63 (A): N 120.247 120.247 120.348 -0.101 RESID 63 (A): HA 4.258 4.258 4.406 -0.148 RESID 63 (A): C 178.930 178.930 177.827 1.103 RESID 63 (A): CA 54.035 54.035 52.297 1.738 RESID 63 (A): CB 17.903 17.903 19.187 -1.284 RESID 63 (A): H 7.264 7.264 7.650 -0.386 RESID 64 (L): N 117.882 117.882 119.074 -1.192 RESID 64 (L): HA 4.501 4.501 4.561 -0.060 RESID 64 (L): C 177.475 177.475 176.864 0.611 RESID 64 (L): CA 53.929 53.929 53.886 0.043 RESID 64 (L): CB 42.710 42.710 41.729 0.981 RESID 64 (L): H 7.214 7.214 7.385 -0.171 RESID 65 (K): N 117.238 117.238 120.694 -3.456 RESID 65 (K): HA 4.016 4.016 3.893 0.123 RESID 65 (K): C 175.742 175.742 177.710 -1.968 RESID 65 (K): CA 59.157 59.157 59.478 -0.321 RESID 65 (K): CB 32.395 32.395 32.145 0.250 RESID 65 (K): H 6.972 6.972 8.507 -1.535 RESID 66 (A): N 123.105 123.105 120.895 2.210 RESID 66 (A): HA 4.198 4.198 4.186 0.012 RESID 66 (A): C 177.322 177.322 177.156 0.166 RESID 66 (A): CA 53.609 53.609 53.407 0.202 RESID 66 (A): CB 18.409 18.409 18.665 -0.256 RESID 66 (A): H 8.442 8.442 7.955 0.487 RESID 67 (D): N 119.782 119.782 118.387 1.395 RESID 67 (D): HA 4.700 4.700 4.434 0.266 RESID 67 (D): C 176.206 176.206 175.877 0.329 RESID 67 (D): CA 53.116 53.116 54.519 -1.403 RESID 67 (D): CB 42.974 42.974 40.813 2.161 RESID 67 (D): H 8.447 8.447 7.537 0.910 RESID 68 (A): N 128.893 128.893 129.051 -0.158 RESID 68 (A): HA 3.867 3.867 4.281 -0.414 RESID 68 (A): C 180.524 180.524 178.245 2.279 RESID 68 (A): CA 55.476 55.476 53.516 1.960 RESID 68 (A): CB 19.226 19.226 19.636 -0.410 RESID 68 (A): H 9.029 9.029 8.778 0.251 RESID 69 (V): N 119.037 119.037 118.486 0.551 RESID 69 (V): HA 3.583 3.583 3.782 -0.199 RESID 69 (V): C 177.398 177.398 177.135 0.263 RESID 69 (V): CA 66.563 66.563 65.420 1.143 RESID 69 (V): CB 30.320 30.320 31.439 -1.119 RESID 69 (V): H 8.557 8.557 7.627 0.930 RESID 70 (A): N 123.436 123.436 123.093 0.343 RESID 70 (A): HA 3.816 3.816 4.057 -0.241 RESID 70 (A): C 180.426 180.426 179.098 1.328 RESID 70 (A): CA 55.556 55.556 55.034 0.522 RESID 70 (A): CB 19.095 19.095 18.625 0.470 RESID 70 (A): H 7.712 7.712 8.112 -0.400 RESID 71 (R): N 116.298 116.298 117.022 -0.724 RESID 71 (R): HA 3.967 3.967 4.033 -0.066 RESID 71 (R): C 178.852 178.852 178.480 0.372 RESID 71 (R): CA 60.411 60.411 58.891 1.520 RESID 71 (R): CB 30.737 30.737 29.806 0.930 RESID 71 (R): H 8.006 8.006 7.682 0.324 RESID 72 (L): N 122.591 122.591 119.610 2.981 RESID 72 (L): HA 4.123 4.123 4.420 -0.297 RESID 72 (L): C 178.295 178.295 177.788 0.507 RESID 72 (L): CA 58.526 58.526 56.800 1.726 RESID 72 (L): CB 41.697 41.697 41.728 -0.031 RESID 72 (L): H 7.542 7.542 7.478 0.064 RESID 73 (V): N 119.763 119.763 119.649 0.114 RESID 73 (V): HA 3.763 3.763 4.224 -0.461 RESID 73 (V): C 177.988 177.988 177.782 0.206 RESID 73 (V): CA 66.594 66.594 66.155 0.439 RESID 73 (V): CB 31.293 31.293 31.181 0.112 RESID 73 (V): H 8.282 8.282 7.813 0.469 RESID 74 (A): N 121.123 121.123 124.834 -3.711 RESID 74 (A): HA 4.019 4.019 4.214 -0.195 RESID 74 (A): C 179.379 179.379 178.565 0.814 RESID 74 (A): CA 54.682 54.682 55.444 -0.763 RESID 74 (A): CB 18.052 18.052 18.616 -0.564 RESID 74 (A): H 8.389 8.389 7.822 0.567 RESID 75 (R): N 117.746 117.746 116.222 1.524 RESID 75 (R): HA 4.388 4.388 4.167 0.221 RESID 75 (R): C 178.501 178.501 178.524 -0.023 RESID 75 (R): CA 58.518 58.518 58.321 0.197 RESID 75 (R): CB 30.896 30.896 29.611 1.285 RESID 75 (R): H 8.060 8.060 8.026 0.034 RESID 76 (Q): N 116.893 116.893 119.309 -2.416 RESID 76 (Q): HA 3.936 3.936 4.041 -0.105 RESID 76 (Q): C 177.929 177.929 176.394 1.535 RESID 76 (Q): CA 58.122 58.122 58.126 -0.003 RESID 76 (Q): CB 28.429 28.429 28.916 -0.487 RESID 76 (Q): H 8.446 8.446 7.904 0.542 RESID 77 (W): N 115.089 115.089 118.941 -3.852 RESID 77 (W): HA 4.859 4.859 4.655 0.204 RESID 77 (W): C 175.976 175.976 177.731 -1.755 RESID 77 (W): CA 59.383 59.383 58.581 0.802 RESID 77 (W): CB 30.977 30.977 30.593 0.384 RESID 77 (W): H 8.239 8.239 8.031 0.208 RESID 78 (A): N 119.710 119.710 120.046 -0.336 RESID 78 (A): HA 4.813 4.813 4.146 0.667 RESID 78 (A): C 177.056 177.056 178.660 -1.604 RESID 78 (A): CA 51.042 51.042 54.167 -3.125 RESID 78 (A): CB 20.809 20.809 18.724 2.084 RESID 78 (A): H 7.568 7.568 7.707 -0.139 RESID 79 (G): N 107.532 107.532 106.135 1.397 RESID 79 (G): C 174.552 174.552 174.674 -0.122 RESID 79 (G): CA 46.759 46.759 44.520 2.240 RESID 79 (G): H 7.916 7.916 8.199 -0.283 RESID 80 (V): N 120.012 120.012 119.521 0.491 RESID 80 (V): HA 3.936 3.936 3.825 0.111 RESID 80 (V): C 175.293 175.293 175.871 -0.578 RESID 80 (V): CA 62.394 62.394 63.489 -1.095 RESID 80 (V): CB 32.028 32.028 32.015 0.013 RESID 80 (V): H 7.596 7.596 7.354 0.242 RESID 81 (D): N 126.465 126.465 119.681 6.784 RESID 81 (D): HA 4.601 4.601 4.554 0.047 RESID 81 (D): C 175.900 175.900 175.988 -0.088 RESID 81 (D): CA 54.275 54.275 54.815 -0.540 RESID 81 (D): CB 41.197 41.197 40.926 0.271 RESID 81 (D): H 8.430 8.430 8.341 0.089 RESID 82 (S): N 115.688 115.688 110.999 4.689 RESID 82 (S): HA 4.527 4.527 4.167 0.360 RESID 82 (S): C 174.749 174.749 174.236 0.513 RESID 82 (S): CA 57.813 57.813 58.787 -0.974 RESID 82 (S): CB 64.274 64.274 62.347 1.927 RESID 82 (S): H 8.120 8.120 7.965 0.155 RESID 83 (T): N 115.318 115.318 107.849 7.469 RESID 83 (T): HA 4.313 4.313 4.061 0.252 RESID 83 (T): C 174.525 174.525 175.441 -0.916 RESID 83 (T): CA 62.125 62.125 63.702 -1.577 RESID 83 (T): CB 69.400 69.400 69.218 0.182 RESID 83 (T): H 8.296 8.296 7.954 0.342 RESID 84 (E): N 122.674 122.674 120.698 1.976 RESID 84 (E): HA 4.223 4.223 4.457 -0.234 RESID 84 (E): C 175.704 175.704 175.348 0.356 RESID 84 (E): CA 56.278 56.278 55.548 0.730 RESID 84 (E): CB 30.509 30.509 30.546 -0.037 RESID 84 (E): H 8.292 8.292 7.712 0.580 RESID 85 (D): N 123.022 123.022 120.680 2.342 RESID 85 (D): HA 4.831 4.831 4.838 -0.007 RESID 85 (D): CA 52.701 52.701 51.986 0.716 RESID 85 (D): CB 40.972 40.972 41.081 -0.109 RESID 85 (D): H 8.369 8.369 8.506 -0.137 RESID 86 (P): HA 4.387 4.387 4.557 -0.170 RESID 86 (P): C 176.488 176.488 175.588 0.900 RESID 86 (P): CA 63.408 63.408 62.737 0.671 RESID 86 (P): CB 32.010 32.010 30.530 1.480 RESID 87 (E): N 119.923 119.923 120.738 -0.815 RESID 87 (E): HA 4.316 4.316 4.587 -0.271 RESID 87 (E): C 175.945 175.945 174.889 1.056 RESID 87 (E): CA 55.748 55.748 54.129 1.619 RESID 87 (E): CB 31.103 31.103 31.680 -0.577 RESID 87 (E): H 8.147 8.147 8.273 -0.126 RESID 88 (E): N 123.715 123.715 120.613 3.102 RESID 88 (E): HA 4.524 4.524 4.686 -0.162 RESID 88 (E): CA 54.394 54.394 54.317 0.077 RESID 88 (E): CB 29.796 29.796 30.831 -1.035 RESID 88 (E): H 8.535 8.535 8.525 0.010 RESID 89 (P): HA 4.673 4.673 4.664 0.009 RESID 89 (P): CA 61.531 61.531 61.471 0.060 RESID 89 (P): CB 31.575 31.575 31.309 0.266 RESID 90 (P): HA 4.475 4.475 4.493 -0.018 RESID 90 (P): C 178.075 178.075 176.100 1.975 RESID 90 (P): CA 64.211 64.211 64.269 -0.058 RESID 90 (P): CB 31.963 31.963 31.973 -0.010 RESID 91 (D): N 117.462 117.462 117.549 -0.087 RESID 91 (D): HA 5.047 5.047 5.061 -0.014 RESID 91 (D): C 177.630 177.630 177.394 0.236 RESID 91 (D): CA 54.012 54.012 53.786 0.226 RESID 91 (D): CB 40.281 40.281 40.514 -0.234 RESID 91 (D): H 8.698 8.698 8.345 0.353 RESID 92 (V): N 121.506 121.506 120.682 0.824 RESID 92 (V): HA 4.002 4.002 3.737 0.265 RESID 92 (V): C 175.925 175.925 175.329 0.596 RESID 92 (V): CA 65.261 65.261 65.776 -0.515 RESID 92 (V): CB 32.046 32.046 32.043 0.003 RESID 92 (V): H 7.871 7.871 7.472 0.399 RESID 93 (S): N 116.700 116.700 112.420 4.280 RESID 93 (S): HA 3.991 3.991 4.410 -0.419 RESID 93 (S): C 177.348 177.348 176.280 1.068 RESID 93 (S): CA 62.476 62.476 59.922 2.554 RESID 93 (S): CB 61.943 61.943 63.765 -1.822 RESID 93 (S): H 9.011 9.011 7.989 1.022 RESID 94 (W): N 127.970 127.970 124.891 3.079 RESID 94 (W): HA 4.407 4.407 4.282 0.125 RESID 94 (W): C 177.839 177.839 177.649 0.190 RESID 94 (W): CA 58.506 58.506 60.772 -2.266 RESID 94 (W): CB 29.988 29.988 28.412 1.576 RESID 94 (W): H 7.721 7.721 8.439 -0.718 RESID 95 (A): N 122.881 122.881 120.230 2.651 RESID 95 (A): HA 3.990 3.990 3.980 0.010 RESID 95 (A): C 180.183 180.183 179.813 0.370 RESID 95 (A): CA 55.911 55.911 55.232 0.679 RESID 95 (A): CB 18.651 18.651 18.337 0.314 RESID 95 (A): H 8.205 8.205 8.747 -0.542 RESID 96 (V): N 117.023 117.023 117.531 -0.508 RESID 96 (V): HA 3.416 3.416 3.747 -0.331 RESID 96 (V): C 177.239 177.239 177.708 -0.469 RESID 96 (V): CA 67.338 67.338 65.691 1.647 RESID 96 (V): CB 31.671 31.671 31.523 0.148 RESID 96 (V): H 8.844 8.844 8.212 0.632 RESID 97 (A): N 122.999 122.999 123.565 -0.566 RESID 97 (A): HA 3.727 3.727 3.844 -0.117 RESID 97 (A): C 178.285 178.285 179.366 -1.081 RESID 97 (A): CA 55.999 55.999 54.883 1.116 RESID 97 (A): CB 14.195 14.195 18.250 -4.055 RESID 97 (A): H 7.568 7.568 8.264 -0.696 RESID 98 (R): N 116.176 116.176 118.197 -2.021 RESID 98 (R): HA 4.066 4.066 4.353 -0.287 RESID 98 (R): C 180.142 180.142 179.523 0.619 RESID 98 (R): CA 60.281 60.281 58.901 1.380 RESID 98 (R): CB 30.211 30.211 30.365 -0.154 RESID 98 (R): H 7.847 7.847 8.579 -0.732 RESID 99 (L): N 119.745 119.745 122.770 -3.025 RESID 99 (L): HA 4.033 4.033 4.159 -0.126 RESID 99 (L): C 178.949 178.949 177.860 1.089 RESID 99 (L): CA 58.336 58.336 57.759 0.577 RESID 99 (L): CB 41.822 41.822 41.753 0.069 RESID 99 (L): H 8.458 8.458 8.467 -0.009 RESID 100 (Y): N 117.730 117.730 117.023 0.707 RESID 100 (Y): HA 3.868 3.868 4.320 -0.452 RESID 100 (Y): C 178.607 178.607 177.933 0.674 RESID 100 (Y): CA 63.505 63.505 60.517 2.988 RESID 100 (Y): CB 38.070 38.070 37.899 0.171 RESID 100 (Y): H 8.941 8.941 8.268 0.673 RESID 101 (H): N 119.797 119.797 118.346 1.451 RESID 101 (H): HA 4.523 4.523 4.393 0.130 RESID 101 (H): C 176.559 176.559 176.031 0.528 RESID 101 (H): CA 61.166 61.166 59.164 2.002 RESID 101 (H): CB 31.451 31.451 29.437 2.014 RESID 101 (H): H 8.610 8.610 7.977 0.633 RESID 102 (L): N 118.531 118.531 117.252 1.279 RESID 102 (L): HA 3.805 3.805 4.002 -0.197 RESID 102 (L): C 179.429 179.429 178.548 0.881 RESID 102 (L): CA 57.882 57.882 56.540 1.342 RESID 102 (L): CB 42.020 42.020 42.291 -0.271 RESID 102 (L): H 7.335 7.335 7.222 0.113 RESID 103 (L): N 117.525 117.525 120.048 -2.523 RESID 103 (L): HA 3.739 3.739 3.875 -0.136 RESID 103 (L): C 178.774 178.774 178.086 0.688 RESID 103 (L): CA 58.110 58.110 57.352 0.757 RESID 103 (L): CB 42.030 42.030 40.839 1.191 RESID 103 (L): H 8.465 8.465 7.520 0.945 RESID 104 (A): N 122.967 122.967 121.063 1.904 RESID 104 (A): HA 4.440 4.440 4.655 -0.215 RESID 104 (A): C 182.971 182.971 178.494 4.477 RESID 104 (A): CA 54.971 54.971 53.970 1.001 RESID 104 (A): CB 17.514 17.514 18.612 -1.098 RESID 104 (A): H 8.590 8.590 8.069 0.521 RESID 105 (E): N 122.966 122.966 116.750 6.216 RESID 105 (E): HA 4.002 4.002 4.227 -0.225 RESID 105 (E): C 178.604 178.604 178.392 0.212 RESID 105 (E): CA 59.395 59.395 57.666 1.729 RESID 105 (E): CB 29.794 29.794 29.915 -0.120 RESID 105 (E): H 8.438 8.438 8.112 0.326 RESID 106 (E): N 115.233 115.233 117.635 -2.402 RESID 106 (E): HA 4.405 4.405 4.227 0.178 RESID 106 (E): C 174.792 174.792 176.248 -1.456 RESID 106 (E): CA 55.097 55.097 56.755 -1.658 RESID 106 (E): CB 28.976 28.976 29.464 -0.488 RESID 106 (E): H 7.407 7.407 7.680 -0.273 RESID 107 (K): N 113.470 113.470 112.774 0.696 RESID 107 (K): HA 4.061 4.061 4.002 0.059 RESID 107 (K): C 176.354 176.354 176.016 0.338 RESID 107 (K): CA 57.158 57.158 56.678 0.480 RESID 107 (K): CB 28.274 28.274 29.108 -0.834 RESID 107 (K): H 8.007 8.007 7.761 0.246 RESID 108 (L): N 116.464 116.464 116.177 0.287 RESID 108 (L): HA 4.365 4.365 4.410 -0.045 RESID 108 (L): C 175.618 175.618 176.516 -0.898 RESID 108 (L): CA 55.105 55.105 55.310 -0.205 RESID 108 (L): CB 42.410 42.410 43.283 -0.873 RESID 108 (L): H 8.486 8.486 8.120 0.366 RESID 109 (C): N 112.678 112.678 115.448 -2.770 RESID 109 (C): HA 4.996 4.996 4.995 0.001 RESID 109 (C): CA 54.523 54.523 54.594 -0.071 RESID 109 (C): CB 28.860 28.860 28.298 0.562 RESID 109 (C): H 7.456 7.456 7.571 -0.115 RESID 110 (P): HA 4.560 4.560 4.509 0.051 RESID 110 (P): C 177.619 177.619 177.847 -0.228 RESID 110 (P): CA 62.725 62.725 62.463 0.262 RESID 110 (P): CB 32.413 32.413 32.652 -0.239 RESID 111 (A): N 126.794 126.794 123.319 3.475 RESID 111 (A): HA 3.971 3.971 4.046 -0.075 RESID 111 (A): C 179.200 179.200 179.204 -0.004 RESID 111 (A): CA 55.301 55.301 54.369 0.932 RESID 111 (A): CB 17.909 17.909 18.096 -0.187 RESID 111 (A): H 8.966 8.966 8.655 0.311 RESID 112 (S): N 111.548 111.548 114.990 -3.442 RESID 112 (S): HA 4.265 4.265 4.119 0.146 RESID 112 (S): C 176.764 176.764 176.327 0.437 RESID 112 (S): CA 60.887 60.887 61.301 -0.414 RESID 112 (S): CB 61.877 61.877 62.310 -0.433 RESID 112 (S): H 8.382 8.382 8.198 0.184 RESID 113 (L): N 120.782 120.782 121.133 -0.351 RESID 113 (L): HA 4.196 4.196 3.931 0.265 RESID 113 (L): C 179.317 179.317 178.417 0.900 RESID 113 (L): CA 57.368 57.368 57.803 -0.435 RESID 113 (L): CB 42.376 42.376 41.341 1.035 RESID 113 (L): H 7.447 7.447 7.704 -0.257 RESID 114 (R): N 119.705 119.705 118.480 1.225 RESID 114 (R): HA 4.075 4.075 3.832 0.243 RESID 114 (R): C 177.762 177.762 177.908 -0.146 RESID 114 (R): CA 59.708 59.708 59.534 0.174 RESID 114 (R): CB 27.948 27.948 29.765 -1.817 RESID 114 (R): H 7.196 7.196 7.832 -0.636 RESID 115 (D): N 121.346 121.346 119.637 1.709 RESID 115 (D): HA 4.833 4.833 4.868 -0.035 RESID 115 (D): C 178.631 178.631 178.354 0.277 RESID 115 (D): CA 58.149 58.149 57.591 0.558 RESID 115 (D): CB 39.862 39.862 40.615 -0.753 RESID 115 (D): H 7.857 7.857 7.648 0.209 RESID 116 (V): N 118.999 118.999 120.345 -1.346 RESID 116 (V): HA 3.805 3.805 3.859 -0.054 RESID 116 (V): C 178.229 178.229 178.398 -0.169 RESID 116 (V): CA 66.186 66.186 66.226 -0.040 RESID 116 (V): CB 32.101 32.101 31.034 1.067 RESID 116 (V): H 8.106 8.106 7.953 0.153 RESID 117 (A): N 121.897 121.897 121.888 0.009 RESID 117 (A): HA 3.823 3.823 4.290 -0.467 RESID 117 (A): C 181.836 181.836 180.231 1.605 RESID 117 (A): CA 55.590 55.590 54.697 0.893 RESID 117 (A): CB 18.080 18.080 18.297 -0.217 RESID 117 (A): H 8.166 8.166 8.243 -0.077 RESID 118 (Y): N 119.200 119.200 119.296 -0.096 RESID 118 (Y): HA 3.993 3.993 4.010 -0.017 RESID 118 (Y): C 178.365 178.365 178.373 -0.008 RESID 118 (Y): CA 65.149 65.149 60.553 4.596 RESID 118 (Y): CB 38.308 38.308 37.697 0.611 RESID 118 (Y): H 8.753 8.753 7.548 1.205 RESID 119 (Q): N 120.500 120.500 117.193 3.307 RESID 119 (Q): HA 3.979 3.979 3.921 0.058 RESID 119 (Q): C 179.265 179.265 178.381 0.884 RESID 119 (Q): CA 60.011 60.011 59.426 0.585 RESID 119 (Q): CB 28.352 28.352 28.430 -0.078 RESID 119 (Q): H 8.767 8.767 8.947 -0.180 RESID 120 (E): N 119.710 119.710 117.057 2.653 RESID 120 (E): HA 4.239 4.239 4.185 0.054 RESID 120 (E): C 179.361 179.361 176.848 2.513 RESID 120 (E): CA 58.524 58.524 57.721 0.803 RESID 120 (E): CB 29.108 29.108 29.343 -0.235 RESID 120 (E): H 8.468 8.468 8.155 0.313 RESID 121 (A): N 124.916 124.916 120.681 4.235 RESID 121 (A): HA 4.270 4.270 4.343 -0.073 RESID 121 (A): C 178.468 178.468 178.441 0.027 RESID 121 (A): CA 54.939 54.939 53.982 0.957 RESID 121 (A): CB 16.919 16.919 20.082 -3.163 RESID 121 (A): H 7.858 7.858 7.817 0.041 RESID 122 (V): N 119.263 119.263 120.176 -0.913 RESID 122 (V): HA 3.269 3.269 3.697 -0.428 RESID 122 (V): C 178.487 178.487 176.776 1.711 RESID 122 (V): CA 67.130 67.130 65.463 1.667 RESID 122 (V): CB 31.467 31.467 31.948 -0.481 RESID 122 (V): H 8.480 8.480 8.374 0.106 RESID 123 (R): N 121.580 121.580 119.388 2.192 RESID 123 (R): HA 3.949 3.949 4.111 -0.162 RESID 123 (R): C 179.253 179.253 178.372 0.881 RESID 123 (R): CA 60.050 60.050 58.927 1.123 RESID 123 (R): CB 30.044 30.044 28.956 1.088 RESID 123 (R): H 8.315 8.315 8.476 -0.161 RESID 124 (T): N 117.270 117.270 114.590 2.680 RESID 124 (T): HA 3.842 3.842 4.279 -0.437 RESID 124 (T): C 177.007 177.007 176.002 1.005 RESID 124 (T): CA 67.265 67.265 65.485 1.780 RESID 124 (T): CB 68.514 68.514 68.786 -0.272 RESID 124 (T): H 8.245 8.245 7.810 0.435 RESID 125 (L): N 122.795 122.795 121.764 1.031 RESID 125 (L): HA 3.963 3.963 4.283 -0.320 RESID 125 (L): C 179.697 179.697 178.464 1.233 RESID 125 (L): CA 61.502 61.502 56.824 4.678 RESID 125 (L): CB 41.388 41.388 41.563 -0.175 RESID 125 (L): H 8.559 8.559 7.803 0.756 RESID 126 (S): N 114.738 114.738 115.674 -0.936 RESID 126 (S): HA 4.279 4.279 4.274 0.005 RESID 126 (S): C 178.291 178.291 176.661 1.630 RESID 126 (S): CA 61.747 61.747 61.500 0.247 RESID 126 (S): CB 62.745 62.745 62.898 -0.153 RESID 126 (S): H 8.730 8.730 8.569 0.161 RESID 127 (S): N 117.148 117.148 117.351 -0.203 RESID 127 (S): HA 4.319 4.319 4.290 0.029 RESID 127 (S): C 174.474 174.474 175.458 -0.984 RESID 127 (S): CA 61.392 61.392 60.858 0.534 RESID 127 (S): CB 63.190 63.190 63.524 -0.334 RESID 127 (S): H 8.018 8.018 7.796 0.222 RESID 128 (R): N 116.741 116.741 117.276 -0.535 RESID 128 (R): HA 4.769 4.769 4.532 0.237 RESID 128 (R): C 174.919 174.919 175.587 -0.668 RESID 128 (R): CA 54.534 54.534 55.877 -1.343 RESID 128 (R): CB 30.715 30.715 30.741 -0.026 RESID 128 (R): H 7.086 7.086 7.497 -0.411 RESID 129 (D): N 120.967 120.967 118.747 2.220 RESID 129 (D): HA 4.338 4.338 4.305 0.033 RESID 129 (D): C 175.052 175.052 175.559 -0.507 RESID 129 (D): CA 55.105 55.105 55.565 -0.460 RESID 129 (D): CB 39.381 39.381 38.935 0.446 RESID 129 (D): H 8.020 8.020 7.595 0.425 RESID 130 (D): N 117.331 117.331 117.773 -0.442 RESID 130 (D): HA 4.494 4.494 4.499 -0.005 RESID 130 (D): C 178.975 178.975 178.200 0.775 RESID 130 (D): CA 55.234 55.234 54.145 1.089 RESID 130 (D): CB 45.115 45.115 42.248 2.867 RESID 130 (D): H 7.825 7.825 8.241 -0.416 RESID 131 (H): N 127.457 127.457 121.401 6.056 RESID 131 (H): HA 4.625 4.625 4.372 0.253 RESID 131 (H): C 176.258 176.258 174.709 1.549 RESID 131 (H): CA 58.290 58.290 58.216 0.074 RESID 131 (H): CB 29.040 29.040 29.950 -0.910 RESID 131 (H): H 9.221 9.221 8.947 0.274 RESID 132 (R): N 120.735 120.735 117.160 3.575 RESID 132 (R): HA 4.618 4.618 4.445 0.173 RESID 132 (R): C 175.687 175.687 176.463 -0.776 RESID 132 (R): CA 55.707 55.707 55.207 0.500 RESID 132 (R): CB 29.267 29.267 30.089 -0.822 RESID 132 (R): H 9.479 9.479 7.912 1.567 RESID 133 (L): N 120.131 120.131 123.614 -3.483 RESID 133 (L): HA 3.675 3.675 4.028 -0.353 RESID 133 (L): C 177.272 177.272 177.704 -0.432 RESID 133 (L): CA 58.704 58.704 58.379 0.325 RESID 133 (L): CB 42.026 42.026 41.234 0.792 RESID 133 (L): H 7.660 7.660 7.860 -0.200 RESID 134 (G): N 105.830 105.830 105.586 0.244 RESID 134 (G): C 176.033 176.033 175.747 0.286 RESID 134 (G): CA 47.300 47.300 47.395 -0.095 RESID 134 (G): H 8.645 8.645 8.772 -0.127 RESID 135 (E): N 123.418 123.418 119.391 4.027 RESID 135 (E): HA 4.162 4.162 4.138 0.024 RESID 135 (E): C 179.586 179.586 177.544 2.042 RESID 135 (E): CA 59.062 59.062 58.289 0.773 RESID 135 (E): CB 29.711 29.711 29.430 0.281 RESID 135 (E): H 7.631 7.631 8.151 -0.520 RESID 136 (L): N 122.139 122.139 119.917 2.222 RESID 136 (L): HA 3.695 3.695 4.149 -0.454 RESID 136 (L): C 177.748 177.748 178.242 -0.494 RESID 136 (L): CA 57.835 57.835 56.986 0.849 RESID 136 (L): CB 39.188 39.188 41.713 -2.525 RESID 136 (L): H 7.799 7.799 7.652 0.147 RESID 137 (Q): N 118.421 118.421 117.234 1.187 RESID 137 (Q): HA 3.669 3.669 3.750 -0.081 RESID 137 (Q): C 178.731 178.731 178.132 0.599 RESID 137 (Q): CA 60.022 60.022 57.796 2.226 RESID 137 (Q): CB 28.433 28.433 27.475 0.958 RESID 137 (Q): H 9.050 9.050 8.255 0.795 RESID 138 (D): N 119.712 119.712 117.343 2.369 RESID 138 (D): HA 4.324 4.324 4.538 -0.214 RESID 138 (D): C 177.749 177.749 176.963 0.786 RESID 138 (D): CA 57.530 57.530 54.779 2.751 RESID 138 (D): CB 40.716 40.716 41.019 -0.303 RESID 138 (D): H 7.968 7.968 7.704 0.264 RESID 139 (E): N 122.678 122.678 121.307 1.371 RESID 139 (E): HA 3.955 3.955 4.171 -0.216 RESID 139 (E): C 177.616 177.616 177.573 0.043 RESID 139 (E): CA 59.675 59.675 58.212 1.463 RESID 139 (E): CB 31.055 31.055 30.585 0.469 RESID 139 (E): H 7.933 7.933 7.980 -0.047 RESID 140 (A): N 120.408 120.408 121.290 -0.882 RESID 140 (A): HA 2.521 2.521 2.704 -0.183 RESID 140 (A): C 179.032 179.032 178.697 0.335 RESID 140 (A): CA 54.548 54.548 54.324 0.224 RESID 140 (A): CB 18.714 18.714 17.586 1.128 RESID 140 (A): H 8.873 8.873 8.242 0.631 RESID 141 (R): N 117.305 117.305 116.987 0.318 RESID 141 (R): HA 3.742 3.742 4.045 -0.303 RESID 141 (R): C 179.049 179.049 178.318 0.731 RESID 141 (R): CA 59.292 59.292 58.643 0.649 RESID 141 (R): CB 29.943 29.943 30.089 -0.146 RESID 141 (R): H 8.019 8.019 7.938 0.081 RESID 142 (N): N 116.961 116.961 116.149 0.812 RESID 142 (N): HA 4.336 4.336 4.463 -0.127 RESID 142 (N): C 177.219 177.219 176.483 0.736 RESID 142 (N): CA 56.168 56.168 55.003 1.165 RESID 142 (N): CB 39.222 39.222 37.978 1.244 RESID 142 (N): H 7.723 7.723 7.819 -0.096 RESID 143 (R): N 116.318 116.318 118.425 -2.107 RESID 143 (R): HA 4.001 4.001 4.344 -0.343 RESID 143 (R): C 177.773 177.773 178.161 -0.388 RESID 143 (R): CA 57.554 57.554 57.375 0.179 RESID 143 (R): CB 31.080 31.080 30.418 0.662 RESID 143 (R): H 8.141 8.141 7.799 0.342 RESID 144 (C): N 112.833 112.833 116.950 -4.117 RESID 144 (C): HA 4.313 4.313 4.371 -0.058 RESID 144 (C): C 175.801 175.801 176.027 -0.226 RESID 144 (C): CA 59.159 59.159 61.924 -2.765 RESID 144 (C): CB 28.555 28.555 27.986 0.569 RESID 144 (C): H 8.025 8.025 8.050 -0.025 RESID 145 (G): N 107.562 107.562 107.611 -0.049 RESID 145 (G): C 174.284 174.284 173.008 1.276 RESID 145 (G): CA 46.023 46.023 45.003 1.020 RESID 145 (G): H 7.594 7.594 7.931 -0.337 RESID 146 (W): N 117.830 117.830 120.647 -2.817 RESID 146 (W): HA 4.716 4.716 4.996 -0.280 RESID 146 (W): C 175.221 175.221 174.284 0.937 RESID 146 (W): CA 55.637 55.637 55.042 0.595 RESID 146 (W): CB 29.723 29.723 30.068 -0.345 RESID 146 (W): H 7.402 7.402 7.751 -0.349 RESID 147 (D): N 119.226 119.226 121.149 -1.923 RESID 147 (D): HA 4.523 4.523 4.698 -0.175 RESID 147 (D): C 175.947 175.947 175.733 0.214 RESID 147 (D): CA 54.157 54.157 53.022 1.135 RESID 147 (D): CB 40.484 40.484 39.792 0.692 RESID 147 (D): H 8.595 8.595 8.497 0.098 RESID 148 (I): N 121.747 121.747 120.201 1.546 RESID 148 (I): HA 3.683 3.683 3.311 0.372 RESID 148 (I): C 175.837 175.837 176.164 -0.327 RESID 148 (I): CA 61.348 61.348 61.915 -0.567 RESID 148 (I): CB 38.323 38.323 37.030 1.293 RESID 148 (I): H 7.697 7.697 6.997 0.700 RESID 149 (A): N 125.370 125.370 118.457 6.913 RESID 149 (A): HA 4.274 4.274 3.866 0.408 RESID 149 (A): C 177.665 177.665 177.694 -0.029 RESID 149 (A): CA 52.402 52.402 53.242 -0.840 RESID 149 (A): CB 19.439 19.439 18.925 0.514 RESID 149 (A): H 8.122 8.122 7.957 0.165 RESID 150 (G): N 107.255 107.255 105.037 2.218 RESID 150 (G): C 173.228 173.228 173.509 -0.281 RESID 150 (G): CA 44.969 44.969 44.492 0.477 RESID 150 (G): H 7.981 7.981 7.427 0.554 RESID 151 (D): N 121.130 121.130 121.574 -0.444 RESID 151 (D): HA 4.789 4.789 4.623 0.166 RESID 151 (D): CA 52.113 52.113 52.676 -0.563 RESID 151 (D): CB 41.415 41.415 41.000 0.415 RESID 151 (D): H 8.130 8.130 7.862 0.268 RESID 152 (P): HA 4.353 4.353 4.417 -0.064 RESID 152 (P): C 177.633 177.633 176.400 1.233 RESID 152 (P): CA 63.980 63.980 63.206 0.774 RESID 152 (P): CB 31.921 31.921 32.651 -0.730 RESID 153 (G): N 108.092 108.092 105.405 2.687 RESID 153 (G): C 174.336 174.336 174.443 -0.107 RESID 153 (G): CA 45.403 45.403 44.488 0.915 RESID 153 (G): H 8.498 8.498 7.713 0.785 RESID 154 (S): N 115.423 115.423 115.218 0.205 RESID 154 (S): HA 4.420 4.420 4.238 0.182 RESID 154 (S): C 174.223 174.223 173.416 0.807 RESID 154 (S): CA 58.449 58.449 58.605 -0.156 RESID 154 (S): CB 63.971 63.971 62.610 1.361 RESID 154 (S): H 7.939 7.939 8.293 -0.354 RESID 155 (I): N 122.386 122.386 116.833 5.553 RESID 155 (I): HA 4.156 4.156 4.509 -0.353 RESID 155 (I): C 175.269 175.269 175.464 -0.195 RESID 155 (I): CA 61.377 61.377 60.272 1.105 RESID 155 (I): CB 38.498 38.498 39.098 -0.600 RESID 155 (I): H 7.971 7.971 7.809 0.162 N HA C CA CB H RESID 2 (A): 3.978 -0.196 1.801 0.924 -1.668 0.667 RESID 3 (C): -0.410 0.032 -1.149 -2.166 -0.925 -0.368 RESID 4 (T): 3.531 -0.088 0.125 -0.468 -0.795 -0.054 RESID 5 (G): -0.477 ----- ----- -1.266 ----- 0.111 RESID 6 (P): ----- -0.411 -0.007 0.699 -1.843 ----- RESID 7 (S): 5.522 0.036 -1.843 0.009 -0.204 0.412 RESID 8 (L): -0.707 -0.161 ----- 0.033 -0.923 1.162 RESID 9 (P): ----- -0.312 1.041 0.782 -0.419 ----- RESID 10 (S): -1.337 0.214 -0.151 -0.146 -0.085 -0.480 RESID 11 (A): 4.343 -0.134 0.151 0.789 -0.852 0.469 RESID 12 (F): -2.464 -0.134 1.421 0.320 -0.635 -0.257 RESID 13 (D): -0.976 -0.060 0.955 -0.333 -0.578 -0.145 RESID 14 (I): 4.686 -0.112 2.126 1.555 -0.365 0.570 RESID 15 (L): -0.516 -0.191 -0.572 0.223 -0.101 0.343 RESID 16 (G): -2.141 ----- 0.359 0.380 ----- 0.306 RESID 17 (A): 0.065 -0.234 1.187 0.758 0.347 0.182 RESID 18 (A): -1.180 -0.280 1.721 1.505 -1.720 -0.357 RESID 19 (G): -1.523 ----- -0.086 -1.588 ----- 0.055 RESID 20 (Q): -2.357 -0.057 0.190 0.928 0.521 -0.097 RESID 21 (D): 0.874 -0.011 1.041 0.856 0.528 -0.198 RESID 22 (K): 2.024 0.044 0.094 -1.194 -1.107 0.027 RESID 23 (L): -0.465 -0.132 0.243 1.428 0.533 0.463 RESID 24 (L): 0.233 0.234 0.343 -0.156 0.433 1.138 RESID 25 (Y): 2.402 0.325 0.590 0.194 -0.200 -0.855 RESID 26 (L): 2.270 0.896 -1.009 0.359 0.983 1.377 RESID 27 (K): 1.321 -0.119 -2.251 0.473 0.076 0.453 RESID 28 (H): -1.537 0.057 1.055 -0.222 0.530 -1.202 RESID 29 (K): 1.425 -0.450 0.276 1.263 1.360 0.594 RESID 30 (L): -5.545 0.097 -1.463 -0.896 0.606 0.302 RESID 31 (K): 1.028 -0.334 -0.849 -1.580 -0.364 -0.485 RESID 32 (T): 0.211 -0.181 ----- 0.269 0.312 -0.219 RESID 33 (P): ----- -0.295 0.098 1.133 -0.154 ----- RESID 34 (R): 1.256 0.021 ----- 0.212 2.623 0.479 RESID 35 (P): ----- -0.093 0.622 0.043 1.419 ----- RESID 36 (G): -2.945 ----- -0.144 1.106 ----- 0.339 RESID 37 (C): -0.771 0.217 0.049 -0.679 -0.750 0.038 RESID 38 (Q): 0.608 -0.148 0.567 2.036 -1.200 0.332 RESID 39 (G): 2.011 ----- -0.659 -0.395 ----- 0.562 RESID 40 (Q): -1.051 -0.208 -0.775 -0.471 0.024 -0.038 RESID 41 (D): -1.325 0.108 0.454 -0.959 -0.799 -0.062 RESID 42 (L): 5.108 -0.099 -0.836 -0.500 -0.677 0.215 RESID 43 (L): -1.599 0.372 0.082 0.017 -0.882 0.327 RESID 44 (H): 0.933 -0.265 -0.715 3.030 -0.526 0.096 RESID 45 (A): 0.459 -0.477 1.348 2.250 -1.716 -0.610 RESID 46 (M): -0.440 -0.328 0.945 2.980 0.933 0.377 RESID 47 (V): 0.826 -0.314 0.230 2.536 -0.152 0.118 RESID 48 (L): -1.934 -0.122 0.138 0.386 0.935 0.564 RESID 49 (L): -0.890 -0.176 2.411 -0.047 0.066 -0.194 RESID 50 (K): 2.339 0.130 -0.296 -2.574 -0.409 0.391 RESID 51 (L): 2.655 0.072 -1.230 -1.111 1.073 0.484 RESID 52 (G): 3.896 ----- 1.319 0.976 ----- -0.244 RESID 53 (Q): 3.435 -0.078 0.340 0.082 -1.325 0.051 RESID 54 (E): -2.708 -0.297 1.292 1.546 0.933 -0.930 RESID 55 (T): 0.514 -0.097 0.118 0.385 -0.127 0.128 RESID 56 (E): 2.595 -0.335 1.684 1.609 -0.441 1.131 RESID 57 (A): -1.354 0.034 -0.640 0.348 0.503 0.971 RESID 58 (R): -0.165 -0.126 0.598 1.147 0.114 0.174 RESID 59 (I): 0.931 0.112 1.435 0.344 0.680 0.230 RESID 60 (S): 1.786 0.085 -0.251 0.873 -0.224 -0.188 RESID 61 (L): -2.934 -0.087 1.070 -0.270 -0.476 0.206 RESID 62 (E): 5.277 0.001 2.251 1.328 -0.931 -0.208 RESID 63 (A): -0.101 -0.148 1.103 1.738 -1.284 -0.386 RESID 64 (L): -1.192 -0.060 0.611 0.043 0.981 -0.171 RESID 65 (K): -3.456 0.123 -1.968 -0.321 0.250 -1.535 RESID 66 (A): 2.210 0.012 0.166 0.202 -0.256 0.487 RESID 67 (D): 1.395 0.266 0.329 -1.403 2.161 0.910 RESID 68 (A): -0.158 -0.414 2.279 1.960 -0.410 0.251 RESID 69 (V): 0.551 -0.199 0.263 1.143 -1.119 0.930 RESID 70 (A): 0.343 -0.241 1.328 0.522 0.470 -0.400 RESID 71 (R): -0.724 -0.066 0.372 1.520 0.930 0.324 RESID 72 (L): 2.981 -0.297 0.507 1.726 -0.031 0.064 RESID 73 (V): 0.114 -0.461 0.206 0.439 0.112 0.469 RESID 74 (A): -3.711 -0.195 0.814 -0.763 -0.564 0.567 RESID 75 (R): 1.524 0.221 -0.023 0.197 1.285 0.034 RESID 76 (Q): -2.416 -0.105 1.535 -0.003 -0.487 0.542 RESID 77 (W): -3.852 0.204 -1.755 0.802 0.384 0.208 RESID 78 (A): -0.336 0.667 -1.604 -3.125 2.084 -0.139 RESID 79 (G): 1.397 ----- -0.122 2.240 ----- -0.283 RESID 80 (V): 0.491 0.111 -0.578 -1.095 0.013 0.242 RESID 81 (D): 6.784 0.047 -0.088 -0.540 0.271 0.089 RESID 82 (S): 4.689 0.360 0.513 -0.974 1.927 0.155 RESID 83 (T): 7.469 0.252 -0.916 -1.577 0.182 0.342 RESID 84 (E): 1.976 -0.234 0.356 0.730 -0.037 0.580 RESID 85 (D): 2.342 -0.007 ----- 0.716 -0.109 -0.137 RESID 86 (P): ----- -0.170 0.900 0.671 1.480 ----- RESID 87 (E): -0.815 -0.271 1.056 1.619 -0.577 -0.126 RESID 88 (E): 3.102 -0.162 ----- 0.077 -1.035 0.010 RESID 89 (P): ----- 0.009 ----- 0.060 0.266 ----- RESID 90 (P): ----- -0.018 1.975 -0.058 -0.010 ----- RESID 91 (D): -0.087 -0.014 0.236 0.226 -0.234 0.353 RESID 92 (V): 0.824 0.265 0.596 -0.515 0.003 0.399 RESID 93 (S): 4.280 -0.419 1.068 2.554 -1.822 1.022 RESID 94 (W): 3.079 0.125 0.190 -2.266 1.576 -0.718 RESID 95 (A): 2.651 0.010 0.370 0.679 0.314 -0.542 RESID 96 (V): -0.508 -0.331 -0.469 1.647 0.148 0.632 RESID 97 (A): -0.566 -0.117 -1.081 1.116 -4.055 -0.696 RESID 98 (R): -2.021 -0.287 0.619 1.380 -0.154 -0.732 RESID 99 (L): -3.025 -0.126 1.089 0.577 0.069 -0.009 RESID 100 (Y): 0.707 -0.452 0.674 2.988 0.171 0.673 RESID 101 (H): 1.451 0.130 0.528 2.002 2.014 0.633 RESID 102 (L): 1.279 -0.197 0.881 1.342 -0.271 0.113 RESID 103 (L): -2.523 -0.136 0.688 0.757 1.191 0.945 RESID 104 (A): 1.904 -0.215 4.477 1.001 -1.098 0.521 RESID 105 (E): 6.216 -0.225 0.212 1.729 -0.120 0.326 RESID 106 (E): -2.402 0.178 -1.456 -1.658 -0.488 -0.273 RESID 107 (K): 0.696 0.059 0.338 0.480 -0.834 0.246 RESID 108 (L): 0.287 -0.045 -0.898 -0.205 -0.873 0.366 RESID 109 (C): -2.770 0.001 ----- -0.071 0.562 -0.115 RESID 110 (P): ----- 0.051 -0.228 0.262 -0.239 ----- RESID 111 (A): 3.475 -0.075 -0.004 0.932 -0.187 0.311 RESID 112 (S): -3.442 0.146 0.437 -0.414 -0.433 0.184 RESID 113 (L): -0.351 0.265 0.900 -0.435 1.035 -0.257 RESID 114 (R): 1.225 0.243 -0.146 0.174 -1.817 -0.636 RESID 115 (D): 1.709 -0.035 0.277 0.558 -0.753 0.209 RESID 116 (V): -1.346 -0.054 -0.169 -0.040 1.067 0.153 RESID 117 (A): 0.009 -0.467 1.605 0.893 -0.217 -0.077 RESID 118 (Y): -0.096 -0.017 -0.008 4.596 0.611 1.205 RESID 119 (Q): 3.307 0.058 0.884 0.585 -0.078 -0.180 RESID 120 (E): 2.653 0.054 2.513 0.803 -0.235 0.313 RESID 121 (A): 4.235 -0.073 0.027 0.957 -3.163 0.041 RESID 122 (V): -0.913 -0.428 1.711 1.667 -0.481 0.106 RESID 123 (R): 2.192 -0.162 0.881 1.123 1.088 -0.161 RESID 124 (T): 2.680 -0.437 1.005 1.780 -0.272 0.435 RESID 125 (L): 1.031 -0.320 1.233 4.678 -0.175 0.756 RESID 126 (S): -0.936 0.005 1.630 0.247 -0.153 0.161 RESID 127 (S): -0.203 0.029 -0.984 0.534 -0.334 0.222 RESID 128 (R): -0.535 0.237 -0.668 -1.343 -0.026 -0.411 RESID 129 (D): 2.220 0.033 -0.507 -0.460 0.446 0.425 RESID 130 (D): -0.442 -0.005 0.775 1.089 2.867 -0.416 RESID 131 (H): 6.056 0.253 1.549 0.074 -0.910 0.274 RESID 132 (R): 3.575 0.173 -0.776 0.500 -0.822 1.567 RESID 133 (L): -3.483 -0.353 -0.432 0.325 0.792 -0.200 RESID 134 (G): 0.244 ----- 0.286 -0.095 ----- -0.127 RESID 135 (E): 4.027 0.024 2.042 0.773 0.281 -0.520 RESID 136 (L): 2.222 -0.454 -0.494 0.849 -2.525 0.147 RESID 137 (Q): 1.187 -0.081 0.599 2.226 0.958 0.795 RESID 138 (D): 2.369 -0.214 0.786 2.751 -0.303 0.264 RESID 139 (E): 1.371 -0.216 0.043 1.463 0.469 -0.047 RESID 140 (A): -0.882 -0.183 0.335 0.224 1.128 0.631 RESID 141 (R): 0.318 -0.303 0.731 0.649 -0.146 0.081 RESID 142 (N): 0.812 -0.127 0.736 1.165 1.244 -0.096 RESID 143 (R): -2.107 -0.343 -0.388 0.179 0.662 0.342 RESID 144 (C): -4.117 -0.058 -0.226 -2.765 0.569 -0.025 RESID 145 (G): -0.049 ----- 1.276 1.020 ----- -0.337 RESID 146 (W): -2.817 -0.280 0.937 0.595 -0.345 -0.349 RESID 147 (D): -1.923 -0.175 0.214 1.135 0.692 0.098 RESID 148 (I): 1.546 0.372 -0.327 -0.567 1.293 0.700 RESID 149 (A): 6.913 0.408 -0.029 -0.840 0.514 0.165 RESID 150 (G): 2.218 ----- -0.281 0.477 ----- 0.554 RESID 151 (D): -0.444 0.166 ----- -0.563 0.415 0.268 RESID 152 (P): ----- -0.064 1.233 0.774 -0.730 ----- RESID 153 (G): 2.687 ----- -0.107 0.915 ----- 0.785 RESID 154 (S): 0.205 0.182 0.807 -0.156 1.361 -0.354 RESID 155 (I): 5.553 -0.353 -0.195 1.105 -0.600 0.162 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 146 Average Difference: -0.688 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 166 Average Difference: 0.040 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 146 Average Difference: -0.359 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 155 Average Difference: -0.461 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 144 Average Difference: 0.020 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 146 Average Difference: -0.149 +/- 0.486 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 122.397 0.181 RESID 1 (M): HA 4.438 4.438 4.523 -0.085 RESID 1 (M): C 175.498 175.498 176.628 -1.130 RESID 1 (M): CA 55.209 55.209 55.535 -0.326 RESID 1 (M): CB 33.127 33.127 32.727 0.400 RESID 1 (M): H 8.334 8.334 8.259 0.075 RESID 2 (A): N 125.676 125.676 124.909 0.767 RESID 2 (A): HA 4.321 4.321 4.054 0.267 RESID 2 (A): C 177.475 177.475 176.298 1.177 RESID 2 (A): CA 52.543 52.543 52.443 0.100 RESID 2 (A): CB 19.224 19.224 16.790 2.434 RESID 2 (A): H 8.413 8.413 8.816 -0.403 RESID 3 (C): N 118.706 118.706 117.577 1.129 RESID 3 (C): HA 4.582 4.582 4.379 0.203 RESID 3 (C): C 174.779 174.779 175.939 -1.160 RESID 3 (C): CA 58.348 58.348 59.472 -1.124 RESID 3 (C): CB 28.183 28.183 27.967 0.216 RESID 3 (C): H 8.396 8.396 8.452 -0.056 RESID 4 (T): N 115.763 115.763 114.449 1.314 RESID 4 (T): HA 4.377 4.377 4.294 0.083 RESID 4 (T): C 174.653 174.653 174.576 0.077 RESID 4 (T): CA 61.719 61.719 62.361 -0.642 RESID 4 (T): CB 69.767 69.767 69.899 -0.132 RESID 4 (T): H 8.211 8.211 7.642 0.569 RESID 5 (G): N 110.808 110.808 108.617 2.191 RESID 5 (G): CA 44.433 44.433 44.973 -0.540 RESID 5 (G): H 8.222 8.222 8.517 -0.295 RESID 6 (P): HA 4.189 4.189 4.486 -0.297 RESID 6 (P): C 175.723 175.723 175.581 0.142 RESID 6 (P): CA 63.210 63.210 62.639 0.571 RESID 6 (P): CB 31.090 31.090 32.948 -1.858 RESID 7 (S): N 115.811 115.811 110.807 5.004 RESID 7 (S): HA 4.607 4.607 4.714 -0.107 RESID 7 (S): C 173.309 173.309 174.954 -1.645 RESID 7 (S): CA 57.647 57.647 57.429 0.218 RESID 7 (S): CB 65.566 65.566 66.111 -0.545 RESID 7 (S): H 8.078 8.078 7.444 0.634 RESID 8 (L): N 121.865 121.865 123.291 -1.426 RESID 8 (L): HA 4.303 4.303 4.532 -0.229 RESID 8 (L): CA 59.649 59.649 59.666 -0.017 RESID 8 (L): CB 39.579 39.579 41.413 -1.835 RESID 8 (L): H 9.890 9.890 8.894 0.996 RESID 9 (P): HA 4.561 4.561 4.987 -0.426 RESID 9 (P): C 179.805 179.805 178.665 1.140 RESID 9 (P): CA 66.441 66.441 65.580 0.861 RESID 9 (P): CB 31.042 31.042 31.442 -0.400 RESID 10 (S): N 114.120 114.120 114.930 -0.810 RESID 10 (S): HA 4.356 4.356 4.363 -0.007 RESID 10 (S): C 176.255 176.255 176.270 -0.015 RESID 10 (S): CA 62.273 62.273 61.502 0.771 RESID 10 (S): CB 62.789 62.789 62.922 -0.133 RESID 10 (S): H 7.984 7.984 8.511 -0.527 RESID 11 (A): N 126.630 126.630 123.448 3.182 RESID 11 (A): HA 3.749 3.749 3.981 -0.232 RESID 11 (A): C 179.178 179.178 179.580 -0.402 RESID 11 (A): CA 55.193 55.193 54.619 0.574 RESID 11 (A): CB 17.365 17.365 18.002 -0.637 RESID 11 (A): H 8.407 8.407 7.697 0.710 RESID 12 (F): N 116.698 116.698 118.263 -1.565 RESID 12 (F): HA 3.937 3.937 4.076 -0.139 RESID 12 (F): C 178.386 178.386 177.159 1.227 RESID 12 (F): CA 62.011 62.011 60.962 1.049 RESID 12 (F): CB 38.775 38.775 39.008 -0.233 RESID 12 (F): H 7.743 7.743 7.699 0.044 RESID 13 (D): N 119.884 119.884 119.834 0.050 RESID 13 (D): HA 4.402 4.402 4.555 -0.153 RESID 13 (D): C 179.625 179.625 178.101 1.524 RESID 13 (D): CA 57.354 57.354 57.244 0.110 RESID 13 (D): CB 40.257 40.257 40.973 -0.716 RESID 13 (D): H 7.914 7.914 8.184 -0.270 RESID 14 (I): N 123.303 123.303 118.530 4.773 RESID 14 (I): HA 3.640 3.640 3.876 -0.236 RESID 14 (I): C 179.123 179.123 177.457 1.666 RESID 14 (I): CA 65.438 65.438 63.398 2.040 RESID 14 (I): CB 37.466 37.466 38.098 -0.632 RESID 14 (I): H 8.115 8.115 7.468 0.647 RESID 15 (L): N 118.621 118.621 121.619 -2.998 RESID 15 (L): HA 3.846 3.846 3.952 -0.106 RESID 15 (L): C 178.603 178.603 178.321 0.282 RESID 15 (L): CA 57.504 57.504 58.021 -0.517 RESID 15 (L): CB 42.035 42.035 41.762 0.273 RESID 15 (L): H 7.648 7.648 7.248 0.400 RESID 16 (G): N 103.419 103.419 104.699 -1.280 RESID 16 (G): C 175.087 175.087 174.600 0.487 RESID 16 (G): CA 46.778 46.778 46.566 0.212 RESID 16 (G): H 8.219 8.219 7.793 0.426 RESID 17 (A): N 121.895 121.895 121.779 0.116 RESID 17 (A): HA 4.381 4.381 4.560 -0.179 RESID 17 (A): C 178.051 178.051 177.777 0.274 RESID 17 (A): CA 52.239 52.239 52.017 0.222 RESID 17 (A): CB 18.869 18.869 18.834 0.035 RESID 17 (A): H 7.607 7.607 7.345 0.262 RESID 18 (A): N 121.318 121.318 123.125 -1.807 RESID 18 (A): HA 4.120 4.120 4.205 -0.085 RESID 18 (A): C 178.427 178.427 178.153 0.274 RESID 18 (A): CA 54.002 54.002 53.684 0.318 RESID 18 (A): CB 19.091 19.091 19.619 -0.528 RESID 18 (A): H 7.474 7.474 7.634 -0.160 RESID 19 (G): N 104.401 104.401 106.261 -1.860 RESID 19 (G): C 173.477 173.477 173.611 -0.134 RESID 19 (G): CA 44.041 44.041 44.787 -0.746 RESID 19 (G): H 7.624 7.624 7.612 0.012 RESID 20 (Q): N 120.141 120.141 121.587 -1.446 RESID 20 (Q): HA 3.810 3.810 3.898 -0.088 RESID 20 (Q): C 177.255 177.255 177.492 -0.237 RESID 20 (Q): CA 60.028 60.028 59.239 0.789 RESID 20 (Q): CB 29.092 29.092 28.585 0.507 RESID 20 (Q): H 8.553 8.553 8.647 -0.094 RESID 21 (D): N 116.957 116.957 116.228 0.729 RESID 21 (D): HA 4.353 4.353 4.354 -0.001 RESID 21 (D): C 179.392 179.392 177.882 1.510 RESID 21 (D): CA 57.833 57.833 56.915 0.918 RESID 21 (D): CB 39.786 39.786 39.426 0.360 RESID 21 (D): H 8.523 8.523 8.723 -0.200 RESID 22 (K): N 121.936 121.936 119.016 2.920 RESID 22 (K): HA 4.311 4.311 4.293 0.018 RESID 22 (K): C 178.862 178.862 178.053 0.809 RESID 22 (K): CA 57.487 57.487 58.368 -0.881 RESID 22 (K): CB 30.907 30.907 32.050 -1.143 RESID 22 (K): H 8.155 8.155 8.374 -0.219 RESID 23 (L): N 119.132 119.132 119.527 -0.395 RESID 23 (L): HA 4.001 4.001 4.193 -0.192 RESID 23 (L): C 178.787 178.787 178.374 0.413 RESID 23 (L): CA 58.360 58.360 57.471 0.889 RESID 23 (L): CB 41.243 41.243 41.946 -0.703 RESID 23 (L): H 8.174 8.174 7.884 0.290 RESID 24 (L): N 120.186 120.186 120.007 0.179 RESID 24 (L): HA 3.930 3.930 3.878 0.052 RESID 24 (L): C 179.604 179.604 179.176 0.428 RESID 24 (L): CA 58.249 58.249 57.614 0.635 RESID 24 (L): CB 41.648 41.648 40.229 1.419 RESID 24 (L): H 8.628 8.628 7.552 1.076 RESID 25 (Y): N 121.109 121.109 120.040 1.069 RESID 25 (Y): HA 4.420 4.420 4.195 0.225 RESID 25 (Y): C 178.204 178.204 177.679 0.525 RESID 25 (Y): CA 60.727 60.727 61.347 -0.620 RESID 25 (Y): CB 37.439 37.439 37.846 -0.407 RESID 25 (Y): H 7.720 7.720 8.751 -1.031 RESID 26 (L): N 121.381 121.381 118.353 3.028 RESID 26 (L): HA 3.722 3.722 2.938 0.784 RESID 26 (L): C 177.963 177.963 178.863 -0.900 RESID 26 (L): CA 57.609 57.609 57.204 0.405 RESID 26 (L): CB 42.090 42.090 41.148 0.942 RESID 26 (L): H 8.533 8.533 7.472 1.061 RESID 27 (K): N 120.589 120.589 119.642 0.947 RESID 27 (K): HA 3.648 3.648 3.816 -0.168 RESID 27 (K): C 176.817 176.817 178.942 -2.125 RESID 27 (K): CA 59.880 59.880 59.198 0.682 RESID 27 (K): CB 32.131 32.131 31.930 0.201 RESID 27 (K): H 8.695 8.695 8.233 0.462 RESID 28 (H): N 113.296 113.296 114.824 -1.528 RESID 28 (H): HA 4.396 4.396 4.425 -0.029 RESID 28 (H): C 177.753 177.753 176.575 1.178 RESID 28 (H): CA 58.518 58.518 58.405 0.113 RESID 28 (H): CB 30.131 30.131 29.571 0.560 RESID 28 (H): H 7.097 7.097 8.030 -0.933 RESID 29 (K): N 120.962 120.962 119.365 1.597 RESID 29 (K): HA 3.833 3.833 4.226 -0.393 RESID 29 (K): C 178.988 178.988 178.765 0.223 RESID 29 (K): CA 59.001 59.001 57.873 1.128 RESID 29 (K): CB 33.765 33.765 33.244 0.521 RESID 29 (K): H 8.326 8.326 7.618 0.708 RESID 30 (L): N 113.735 113.735 118.913 -5.178 RESID 30 (L): HA 4.148 4.148 3.980 0.168 RESID 30 (L): C 175.849 175.849 177.922 -2.073 RESID 30 (L): CA 55.251 55.251 56.292 -1.041 RESID 30 (L): CB 41.460 41.460 41.111 0.349 RESID 30 (L): H 8.390 8.390 8.178 0.212 RESID 31 (K): N 116.451 116.451 117.155 -0.704 RESID 31 (K): HA 3.640 3.640 3.923 -0.283 RESID 31 (K): C 176.422 176.422 177.496 -1.074 RESID 31 (K): CA 56.562 56.562 58.010 -1.448 RESID 31 (K): CB 32.147 32.147 32.241 -0.094 RESID 31 (K): H 6.864 6.864 7.433 -0.569 RESID 32 (T): N 116.245 116.245 116.621 -0.376 RESID 32 (T): HA 4.492 4.492 4.606 -0.114 RESID 32 (T): CA 59.774 59.774 60.098 -0.324 RESID 32 (T): CB 69.772 69.772 69.846 -0.074 RESID 32 (T): H 7.208 7.208 7.384 -0.176 RESID 33 (P): HA 4.228 4.228 4.672 -0.444 RESID 33 (P): C 176.358 176.358 176.092 0.266 RESID 33 (P): CA 63.381 63.381 62.284 1.097 RESID 33 (P): CB 32.235 32.235 32.508 -0.273 RESID 34 (R): N 123.301 123.301 121.561 1.740 RESID 34 (R): HA 4.740 4.740 4.719 0.021 RESID 34 (R): CA 53.276 53.276 53.113 0.163 RESID 34 (R): CB 32.121 32.121 29.701 2.420 RESID 34 (R): H 8.454 8.454 8.369 0.085 RESID 35 (P): HA 4.337 4.337 4.424 -0.087 RESID 35 (P): C 177.915 177.915 177.241 0.674 RESID 35 (P): CA 63.486 63.486 63.505 -0.019 RESID 35 (P): CB 31.830 31.830 30.340 1.490 RESID 36 (G): N 110.579 110.579 113.438 -2.859 RESID 36 (G): C 174.396 174.396 174.602 -0.206 RESID 36 (G): CA 45.990 45.990 44.836 1.154 RESID 36 (G): H 8.818 8.818 8.476 0.342 RESID 37 (C): N 118.222 118.222 119.427 -1.205 RESID 37 (C): HA 4.696 4.696 4.327 0.369 RESID 37 (C): C 174.123 174.123 174.245 -0.122 RESID 37 (C): CA 58.205 58.205 59.746 -1.541 RESID 37 (C): CB 27.965 27.965 28.402 -0.437 RESID 37 (C): H 7.714 7.714 7.625 0.089 RESID 38 (Q): N 123.427 123.427 122.708 0.719 RESID 38 (Q): HA 4.305 4.305 4.649 -0.344 RESID 38 (Q): C 176.276 176.276 176.059 0.217 RESID 38 (Q): CA 57.749 57.749 55.820 1.929 RESID 38 (Q): CB 28.685 28.685 30.370 -1.685 RESID 38 (Q): H 8.822 8.822 8.271 0.551 RESID 39 (G): N 109.239 109.239 107.879 1.360 RESID 39 (G): C 174.870 174.870 175.259 -0.389 RESID 39 (G): CA 45.151 45.151 45.347 -0.196 RESID 39 (G): H 8.804 8.804 8.479 0.325 RESID 40 (Q): N 119.686 119.686 121.535 -1.849 RESID 40 (Q): HA 3.808 3.808 3.888 -0.080 RESID 40 (Q): C 176.371 176.371 177.201 -0.830 RESID 40 (Q): CA 59.556 59.556 59.865 -0.309 RESID 40 (Q): CB 28.727 28.727 28.202 0.525 RESID 40 (Q): H 8.393 8.393 8.128 0.265 RESID 41 (D): N 118.745 118.745 119.629 -0.884 RESID 41 (D): HA 4.423 4.423 4.332 0.091 RESID 41 (D): C 178.998 178.998 178.148 0.850 RESID 41 (D): CA 56.380 56.380 57.301 -0.921 RESID 41 (D): CB 39.338 39.338 40.185 -0.847 RESID 41 (D): H 8.378 8.378 8.530 -0.152 RESID 42 (L): N 124.709 124.709 119.564 5.145 RESID 42 (L): HA 3.943 3.943 3.987 -0.044 RESID 42 (L): C 177.927 177.927 179.114 -1.187 RESID 42 (L): CA 57.422 57.422 57.613 -0.191 RESID 42 (L): CB 41.248 41.248 41.387 -0.139 RESID 42 (L): H 8.112 8.112 7.994 0.118 RESID 43 (L): N 118.567 118.567 119.966 -1.399 RESID 43 (L): HA 4.106 4.106 3.609 0.497 RESID 43 (L): C 178.079 178.079 178.666 -0.587 RESID 43 (L): CA 57.399 57.399 57.568 -0.169 RESID 43 (L): CB 40.594 40.594 41.485 -0.891 RESID 43 (L): H 8.000 8.000 8.075 -0.075 RESID 44 (H): N 118.301 118.301 117.368 0.933 RESID 44 (H): HA 3.696 3.696 3.957 -0.261 RESID 44 (H): C 175.892 175.892 176.825 -0.933 RESID 44 (H): CA 61.411 61.411 58.438 2.973 RESID 44 (H): CB 29.643 29.643 30.180 -0.537 RESID 44 (H): H 8.680 8.680 8.556 0.124 RESID 45 (A): N 119.693 119.693 119.384 0.309 RESID 45 (A): HA 3.833 3.833 4.297 -0.464 RESID 45 (A): C 179.114 179.114 177.951 1.163 RESID 45 (A): CA 55.773 55.773 53.721 2.051 RESID 45 (A): CB 17.386 17.386 19.213 -1.827 RESID 45 (A): H 7.446 7.446 8.082 -0.636 RESID 46 (M): N 116.005 116.005 116.415 -0.410 RESID 46 (M): HA 3.775 3.775 3.992 -0.217 RESID 46 (M): C 177.728 177.728 176.861 0.867 RESID 46 (M): CA 60.106 60.106 56.867 3.239 RESID 46 (M): CB 33.824 33.824 32.225 1.599 RESID 46 (M): H 7.864 7.864 7.630 0.234 RESID 47 (V): N 121.171 121.171 120.544 0.627 RESID 47 (V): HA 3.244 3.244 3.534 -0.290 RESID 47 (V): C 177.376 177.376 177.163 0.213 RESID 47 (V): CA 67.275 67.275 65.647 1.628 RESID 47 (V): CB 31.207 31.207 31.483 -0.276 RESID 47 (V): H 8.403 8.403 8.295 0.108 RESID 48 (L): N 117.798 117.798 119.128 -1.330 RESID 48 (L): HA 3.748 3.748 3.803 -0.055 RESID 48 (L): C 179.538 179.538 178.930 0.608 RESID 48 (L): CA 58.339 58.339 57.806 0.533 RESID 48 (L): CB 41.153 41.153 40.587 0.566 RESID 48 (L): H 7.823 7.823 7.221 0.602 RESID 49 (L): N 118.085 118.085 117.939 0.146 RESID 49 (L): HA 3.819 3.819 3.913 -0.094 RESID 49 (L): C 181.440 181.440 178.982 2.458 RESID 49 (L): CA 58.306 58.306 58.023 0.283 RESID 49 (L): CB 41.133 41.133 41.049 0.084 RESID 49 (L): H 7.844 7.844 8.001 -0.157 RESID 50 (K): N 120.240 120.240 115.574 4.666 RESID 50 (K): HA 4.165 4.165 4.108 0.057 RESID 50 (K): C 178.310 178.310 178.249 0.061 RESID 50 (K): CA 56.179 56.179 58.624 -2.445 RESID 50 (K): CB 31.135 31.135 31.652 -0.517 RESID 50 (K): H 8.125 8.125 7.751 0.374 RESID 51 (L): N 120.032 120.032 114.929 5.103 RESID 51 (L): HA 4.311 4.311 4.390 -0.079 RESID 51 (L): C 177.207 177.207 178.349 -1.142 RESID 51 (L): CA 55.371 55.371 55.570 -0.199 RESID 51 (L): CB 43.630 43.630 42.841 0.789 RESID 51 (L): H 8.025 8.025 7.793 0.232 RESID 52 (G): N 108.071 108.071 105.310 2.761 RESID 52 (G): C 175.160 175.160 173.743 1.417 RESID 52 (G): CA 45.674 45.674 44.565 1.109 RESID 52 (G): H 7.900 7.900 8.118 -0.218 RESID 53 (Q): N 122.790 122.790 118.769 4.021 RESID 53 (Q): HA 4.612 4.612 4.701 -0.089 RESID 53 (Q): C 175.887 175.887 175.497 0.390 RESID 53 (Q): CA 54.062 54.062 54.279 -0.217 RESID 53 (Q): CB 26.062 26.062 28.011 -1.949 RESID 53 (Q): H 8.073 8.073 7.607 0.466 RESID 54 (E): N 120.601 120.601 123.127 -2.526 RESID 54 (E): HA 3.725 3.725 4.080 -0.355 RESID 54 (E): C 178.242 178.242 176.936 1.306 RESID 54 (E): CA 60.753 60.753 59.015 1.738 RESID 54 (E): CB 30.072 30.072 29.261 0.811 RESID 54 (E): H 7.753 7.753 8.776 -1.023 RESID 55 (T): N 116.391 116.391 116.236 0.155 RESID 55 (T): HA 3.871 3.871 3.908 -0.037 RESID 55 (T): C 176.644 176.644 176.790 -0.146 RESID 55 (T): CA 67.028 67.028 67.262 -0.234 RESID 55 (T): CB 68.161 68.161 68.567 -0.406 RESID 55 (T): H 8.517 8.517 8.471 0.046 RESID 56 (E): N 121.830 121.830 119.586 2.244 RESID 56 (E): HA 3.943 3.943 4.259 -0.316 RESID 56 (E): C 179.578 179.578 177.830 1.748 RESID 56 (E): CA 60.068 60.068 58.951 1.117 RESID 56 (E): CB 29.322 29.322 29.311 0.011 RESID 56 (E): H 8.589 8.589 7.530 1.059 RESID 57 (A): N 122.430 122.430 123.531 -1.101 RESID 57 (A): HA 3.902 3.902 3.860 0.042 RESID 57 (A): C 179.389 179.389 179.988 -0.599 RESID 57 (A): CA 55.469 55.469 54.916 0.553 RESID 57 (A): CB 18.854 18.854 18.352 0.502 RESID 57 (A): H 8.625 8.625 7.687 0.938 RESID 58 (R): N 117.333 117.333 117.638 -0.305 RESID 58 (R): HA 3.838 3.838 4.017 -0.179 RESID 58 (R): C 179.304 179.304 178.546 0.758 RESID 58 (R): CA 60.822 60.822 59.661 1.161 RESID 58 (R): CB 30.058 30.058 29.978 0.080 RESID 58 (R): H 8.465 8.465 8.198 0.267 RESID 59 (I): N 121.120 121.120 119.804 1.316 RESID 59 (I): HA 3.761 3.761 3.697 0.064 RESID 59 (I): C 179.389 179.389 177.756 1.633 RESID 59 (I): CA 65.223 65.223 64.504 0.719 RESID 59 (I): CB 38.301 38.301 37.675 0.626 RESID 59 (I): H 7.746 7.746 7.481 0.265 RESID 60 (S): N 117.548 117.548 115.700 1.848 RESID 60 (S): HA 4.252 4.252 4.223 0.029 RESID 60 (S): C 177.179 177.179 177.099 0.080 RESID 60 (S): CA 62.616 62.616 61.420 1.196 RESID 60 (S): CB 62.765 62.765 63.247 -0.482 RESID 60 (S): H 8.008 8.008 8.279 -0.271 RESID 61 (L): N 120.438 120.438 124.112 -3.674 RESID 61 (L): HA 3.933 3.933 4.000 -0.067 RESID 61 (L): C 180.019 180.019 179.495 0.524 RESID 61 (L): CA 57.927 57.927 58.021 -0.094 RESID 61 (L): CB 41.239 41.239 41.748 -0.509 RESID 61 (L): H 8.687 8.687 8.271 0.416 RESID 62 (E): N 123.559 123.559 118.811 4.748 RESID 62 (E): HA 4.077 4.077 4.008 0.069 RESID 62 (E): C 179.190 179.190 177.644 1.546 RESID 62 (E): CA 59.308 59.308 58.206 1.102 RESID 62 (E): CB 28.857 28.857 29.242 -0.386 RESID 62 (E): H 8.303 8.303 8.691 -0.388 RESID 63 (A): N 120.247 120.247 120.070 0.177 RESID 63 (A): HA 4.258 4.258 4.267 -0.009 RESID 63 (A): C 178.930 178.930 178.242 0.688 RESID 63 (A): CA 54.035 54.035 53.363 0.672 RESID 63 (A): CB 17.903 17.903 18.895 -0.992 RESID 63 (A): H 7.264 7.264 7.734 -0.470 RESID 64 (L): N 117.882 117.882 117.876 0.006 RESID 64 (L): HA 4.501 4.501 4.557 -0.056 RESID 64 (L): C 177.475 177.475 176.658 0.817 RESID 64 (L): CA 53.929 53.929 53.690 0.239 RESID 64 (L): CB 42.710 42.710 41.123 1.587 RESID 64 (L): H 7.214 7.214 7.672 -0.458 RESID 65 (K): N 117.238 117.238 120.377 -3.139 RESID 65 (K): HA 4.016 4.016 3.963 0.053 RESID 65 (K): C 175.742 175.742 178.490 -2.748 RESID 65 (K): CA 59.157 59.157 58.985 0.172 RESID 65 (K): CB 32.395 32.395 32.196 0.199 RESID 65 (K): H 6.972 6.972 7.880 -0.908 RESID 66 (A): N 123.105 123.105 121.978 1.127 RESID 66 (A): HA 4.198 4.198 4.242 -0.044 RESID 66 (A): C 177.322 177.322 177.114 0.208 RESID 66 (A): CA 53.609 53.609 53.724 -0.114 RESID 66 (A): CB 18.409 18.409 19.004 -0.595 RESID 66 (A): H 8.442 8.442 8.084 0.358 RESID 67 (D): N 119.782 119.782 120.135 -0.353 RESID 67 (D): HA 4.700 4.700 4.471 0.229 RESID 67 (D): C 176.206 176.206 176.294 -0.088 RESID 67 (D): CA 53.116 53.116 54.526 -1.409 RESID 67 (D): CB 42.974 42.974 39.778 3.196 RESID 67 (D): H 8.447 8.447 7.357 1.090 RESID 68 (A): N 128.893 128.893 127.637 1.256 RESID 68 (A): HA 3.867 3.867 4.161 -0.294 RESID 68 (A): C 180.524 180.524 177.857 2.667 RESID 68 (A): CA 55.476 55.476 54.384 1.092 RESID 68 (A): CB 19.226 19.226 18.924 0.302 RESID 68 (A): H 9.029 9.029 8.242 0.787 RESID 69 (V): N 119.037 119.037 117.871 1.166 RESID 69 (V): HA 3.583 3.583 3.789 -0.206 RESID 69 (V): C 177.398 177.398 177.394 0.004 RESID 69 (V): CA 66.563 66.563 65.665 0.898 RESID 69 (V): CB 30.320 30.320 31.341 -1.021 RESID 69 (V): H 8.557 8.557 7.731 0.826 RESID 70 (A): N 123.436 123.436 122.828 0.608 RESID 70 (A): HA 3.816 3.816 4.033 -0.217 RESID 70 (A): C 180.426 180.426 179.557 0.869 RESID 70 (A): CA 55.556 55.556 55.259 0.297 RESID 70 (A): CB 19.095 19.095 18.299 0.796 RESID 70 (A): H 7.712 7.712 7.596 0.116 RESID 71 (R): N 116.298 116.298 116.675 -0.377 RESID 71 (R): HA 3.967 3.967 3.978 -0.011 RESID 71 (R): C 178.852 178.852 178.456 0.396 RESID 71 (R): CA 60.411 60.411 59.204 1.207 RESID 71 (R): CB 30.737 30.737 29.805 0.932 RESID 71 (R): H 8.006 8.006 7.686 0.320 RESID 72 (L): N 122.591 122.591 118.965 3.626 RESID 72 (L): HA 4.123 4.123 4.338 -0.215 RESID 72 (L): C 178.295 178.295 177.506 0.789 RESID 72 (L): CA 58.526 58.526 57.151 1.375 RESID 72 (L): CB 41.697 41.697 42.004 -0.307 RESID 72 (L): H 7.542 7.542 7.434 0.108 RESID 73 (V): N 119.763 119.763 119.883 -0.120 RESID 73 (V): HA 3.763 3.763 4.262 -0.499 RESID 73 (V): C 177.988 177.988 177.520 0.468 RESID 73 (V): CA 66.594 66.594 64.715 1.879 RESID 73 (V): CB 31.293 31.293 30.657 0.636 RESID 73 (V): H 8.282 8.282 8.488 -0.206 RESID 74 (A): N 121.123 121.123 123.375 -2.252 RESID 74 (A): HA 4.019 4.019 4.196 -0.177 RESID 74 (A): C 179.379 179.379 178.363 1.016 RESID 74 (A): CA 54.682 54.682 55.615 -0.934 RESID 74 (A): CB 18.052 18.052 18.890 -0.838 RESID 74 (A): H 8.389 8.389 8.154 0.235 RESID 75 (R): N 117.746 117.746 115.737 2.009 RESID 75 (R): HA 4.388 4.388 4.519 -0.131 RESID 75 (R): C 178.501 178.501 178.268 0.233 RESID 75 (R): CA 58.518 58.518 57.507 1.012 RESID 75 (R): CB 30.896 30.896 30.006 0.890 RESID 75 (R): H 8.060 8.060 7.830 0.230 RESID 76 (Q): N 116.893 116.893 120.182 -3.289 RESID 76 (Q): HA 3.936 3.936 4.030 -0.094 RESID 76 (Q): C 177.929 177.929 176.272 1.657 RESID 76 (Q): CA 58.122 58.122 58.194 -0.072 RESID 76 (Q): CB 28.429 28.429 28.866 -0.437 RESID 76 (Q): H 8.446 8.446 7.849 0.597 RESID 77 (W): N 115.089 115.089 118.338 -3.249 RESID 77 (W): HA 4.859 4.859 4.718 0.141 RESID 77 (W): C 175.976 175.976 177.834 -1.858 RESID 77 (W): CA 59.383 59.383 58.353 1.030 RESID 77 (W): CB 30.977 30.977 31.095 -0.118 RESID 77 (W): H 8.239 8.239 7.760 0.479 RESID 78 (A): N 119.710 119.710 119.748 -0.038 RESID 78 (A): HA 4.813 4.813 4.144 0.669 RESID 78 (A): C 177.056 177.056 178.177 -1.121 RESID 78 (A): CA 51.042 51.042 54.359 -3.317 RESID 78 (A): CB 20.809 20.809 18.867 1.942 RESID 78 (A): H 7.568 7.568 7.728 -0.160 RESID 79 (G): N 107.532 107.532 105.145 2.387 RESID 79 (G): C 174.552 174.552 175.172 -0.620 RESID 79 (G): CA 46.759 46.759 44.978 1.781 RESID 79 (G): H 7.916 7.916 8.195 -0.279 RESID 80 (V): N 120.012 120.012 119.288 0.724 RESID 80 (V): HA 3.936 3.936 3.903 0.033 RESID 80 (V): C 175.293 175.293 176.619 -1.326 RESID 80 (V): CA 62.394 62.394 63.627 -1.232 RESID 80 (V): CB 32.028 32.028 32.147 -0.119 RESID 80 (V): H 7.596 7.596 8.090 -0.494 RESID 81 (D): N 126.465 126.465 120.446 6.019 RESID 81 (D): HA 4.601 4.601 4.591 0.010 RESID 81 (D): C 175.900 175.900 175.584 0.316 RESID 81 (D): CA 54.275 54.275 54.335 -0.060 RESID 81 (D): CB 41.197 41.197 40.430 0.767 RESID 81 (D): H 8.430 8.430 8.509 -0.079 RESID 82 (S): N 115.688 115.688 111.007 4.681 RESID 82 (S): HA 4.527 4.527 4.162 0.365 RESID 82 (S): C 174.749 174.749 174.749 0.000 RESID 82 (S): CA 57.813 57.813 58.569 -0.756 RESID 82 (S): CB 64.274 64.274 62.467 1.807 RESID 82 (S): H 8.120 8.120 7.936 0.184 RESID 83 (T): N 115.318 115.318 107.750 7.568 RESID 83 (T): HA 4.313 4.313 3.969 0.344 RESID 83 (T): C 174.525 174.525 175.286 -0.761 RESID 83 (T): CA 62.125 62.125 63.828 -1.703 RESID 83 (T): CB 69.400 69.400 69.148 0.252 RESID 83 (T): H 8.296 8.296 8.130 0.166 RESID 84 (E): N 122.674 122.674 121.783 0.891 RESID 84 (E): HA 4.223 4.223 4.452 -0.229 RESID 84 (E): C 175.704 175.704 174.933 0.771 RESID 84 (E): CA 56.278 56.278 55.711 0.567 RESID 84 (E): CB 30.509 30.509 30.861 -0.352 RESID 84 (E): H 8.292 8.292 8.053 0.239 RESID 85 (D): N 123.022 123.022 118.692 4.330 RESID 85 (D): HA 4.831 4.831 4.963 -0.132 RESID 85 (D): CA 52.701 52.701 51.953 0.748 RESID 85 (D): CB 40.972 40.972 40.895 0.077 RESID 85 (D): H 8.369 8.369 8.405 -0.036 RESID 86 (P): HA 4.387 4.387 4.405 -0.018 RESID 86 (P): C 176.488 176.488 175.484 1.004 RESID 86 (P): CA 63.408 63.408 62.761 0.647 RESID 86 (P): CB 32.010 32.010 30.760 1.250 RESID 87 (E): N 119.923 119.923 122.203 -2.280 RESID 87 (E): HA 4.316 4.316 4.557 -0.241 RESID 87 (E): C 175.945 175.945 175.592 0.353 RESID 87 (E): CA 55.748 55.748 55.372 0.376 RESID 87 (E): CB 31.103 31.103 30.891 0.212 RESID 87 (E): H 8.147 8.147 8.081 0.066 RESID 88 (E): N 123.715 123.715 125.765 -2.050 RESID 88 (E): HA 4.524 4.524 4.338 0.186 RESID 88 (E): CA 54.394 54.394 55.607 -1.213 RESID 88 (E): CB 29.796 29.796 29.972 -0.176 RESID 88 (E): H 8.535 8.535 8.611 -0.076 RESID 89 (P): HA 4.673 4.673 4.659 0.014 RESID 89 (P): CA 61.531 61.531 61.535 -0.004 RESID 89 (P): CB 31.575 31.575 31.342 0.233 RESID 90 (P): HA 4.475 4.475 4.446 0.029 RESID 90 (P): C 178.075 178.075 176.531 1.544 RESID 90 (P): CA 64.211 64.211 64.652 -0.441 RESID 90 (P): CB 31.963 31.963 31.895 0.068 RESID 91 (D): N 117.462 117.462 118.033 -0.571 RESID 91 (D): HA 5.047 5.047 5.024 0.023 RESID 91 (D): C 177.630 177.630 177.397 0.233 RESID 91 (D): CA 54.012 54.012 53.220 0.792 RESID 91 (D): CB 40.281 40.281 39.866 0.415 RESID 91 (D): H 8.698 8.698 8.482 0.216 RESID 92 (V): N 121.506 121.506 121.453 0.053 RESID 92 (V): HA 4.002 4.002 3.818 0.184 RESID 92 (V): C 175.925 175.925 176.224 -0.299 RESID 92 (V): CA 65.261 65.261 65.891 -0.630 RESID 92 (V): CB 32.046 32.046 31.996 0.050 RESID 92 (V): H 7.871 7.871 7.394 0.477 RESID 93 (S): N 116.700 116.700 113.802 2.898 RESID 93 (S): HA 3.991 3.991 4.554 -0.563 RESID 93 (S): C 177.348 177.348 175.901 1.447 RESID 93 (S): CA 62.476 62.476 60.099 2.377 RESID 93 (S): CB 61.943 61.943 63.897 -1.954 RESID 93 (S): H 9.011 9.011 8.280 0.731 RESID 94 (W): N 127.970 127.970 124.767 3.203 RESID 94 (W): HA 4.407 4.407 4.261 0.146 RESID 94 (W): C 177.839 177.839 177.727 0.112 RESID 94 (W): CA 58.506 58.506 60.833 -2.327 RESID 94 (W): CB 29.988 29.988 28.445 1.543 RESID 94 (W): H 7.721 7.721 8.495 -0.774 RESID 95 (A): N 122.881 122.881 119.639 3.242 RESID 95 (A): HA 3.990 3.990 4.038 -0.048 RESID 95 (A): C 180.183 180.183 178.999 1.184 RESID 95 (A): CA 55.911 55.911 55.521 0.390 RESID 95 (A): CB 18.651 18.651 18.154 0.497 RESID 95 (A): H 8.205 8.205 8.427 -0.222 RESID 96 (V): N 117.023 117.023 117.435 -0.412 RESID 96 (V): HA 3.416 3.416 3.827 -0.411 RESID 96 (V): C 177.239 177.239 177.436 -0.197 RESID 96 (V): CA 67.338 67.338 66.127 1.211 RESID 96 (V): CB 31.671 31.671 31.234 0.437 RESID 96 (V): H 8.844 8.844 8.032 0.812 RESID 97 (A): N 122.999 122.999 122.443 0.556 RESID 97 (A): HA 3.727 3.727 4.097 -0.370 RESID 97 (A): C 178.285 178.285 179.464 -1.179 RESID 97 (A): CA 55.999 55.999 54.640 1.359 RESID 97 (A): CB 14.195 14.195 18.380 -4.185 RESID 97 (A): H 7.568 7.568 8.081 -0.512 RESID 98 (R): N 116.176 116.176 119.287 -3.111 RESID 98 (R): HA 4.066 4.066 4.296 -0.230 RESID 98 (R): C 180.142 180.142 179.596 0.546 RESID 98 (R): CA 60.281 60.281 59.017 1.264 RESID 98 (R): CB 30.211 30.211 30.236 -0.025 RESID 98 (R): H 7.847 7.847 8.478 -0.631 RESID 99 (L): N 119.745 119.745 122.235 -2.490 RESID 99 (L): HA 4.033 4.033 4.108 -0.075 RESID 99 (L): C 178.949 178.949 178.328 0.621 RESID 99 (L): CA 58.336 58.336 57.953 0.383 RESID 99 (L): CB 41.822 41.822 42.103 -0.281 RESID 99 (L): H 8.458 8.458 8.461 -0.003 RESID 100 (Y): N 117.730 117.730 118.012 -0.282 RESID 100 (Y): HA 3.868 3.868 4.106 -0.238 RESID 100 (Y): C 178.607 178.607 177.498 1.109 RESID 100 (Y): CA 63.505 63.505 61.537 1.968 RESID 100 (Y): CB 38.070 38.070 38.059 0.011 RESID 100 (Y): H 8.941 8.941 7.878 1.063 RESID 101 (H): N 119.797 119.797 118.456 1.341 RESID 101 (H): HA 4.523 4.523 4.368 0.155 RESID 101 (H): C 176.559 176.559 176.146 0.413 RESID 101 (H): CA 61.166 61.166 58.911 2.255 RESID 101 (H): CB 31.451 31.451 29.346 2.106 RESID 101 (H): H 8.610 8.610 7.981 0.629 RESID 102 (L): N 118.531 118.531 116.793 1.738 RESID 102 (L): HA 3.805 3.805 4.099 -0.294 RESID 102 (L): C 179.429 179.429 178.517 0.912 RESID 102 (L): CA 57.882 57.882 55.585 2.297 RESID 102 (L): CB 42.020 42.020 42.381 -0.361 RESID 102 (L): H 7.335 7.335 7.697 -0.362 RESID 103 (L): N 117.525 117.525 120.519 -2.994 RESID 103 (L): HA 3.739 3.739 4.355 -0.616 RESID 103 (L): C 178.774 178.774 177.712 1.062 RESID 103 (L): CA 58.110 58.110 56.715 1.395 RESID 103 (L): CB 42.030 42.030 41.238 0.792 RESID 103 (L): H 8.465 8.465 7.526 0.939 RESID 104 (A): N 122.967 122.967 118.403 4.564 RESID 104 (A): HA 4.440 4.440 4.691 -0.251 RESID 104 (A): C 182.971 182.971 178.211 4.760 RESID 104 (A): CA 54.971 54.971 52.617 2.354 RESID 104 (A): CB 17.514 17.514 18.784 -1.270 RESID 104 (A): H 8.590 8.590 7.620 0.970 RESID 105 (E): N 122.966 122.966 118.194 4.772 RESID 105 (E): HA 4.002 4.002 4.301 -0.299 RESID 105 (E): C 178.604 178.604 176.938 1.666 RESID 105 (E): CA 59.395 59.395 57.930 1.465 RESID 105 (E): CB 29.794 29.794 29.819 -0.025 RESID 105 (E): H 8.438 8.438 8.001 0.437 RESID 106 (E): N 115.233 115.233 114.992 0.241 RESID 106 (E): HA 4.405 4.405 4.393 0.012 RESID 106 (E): C 174.792 174.792 175.897 -1.105 RESID 106 (E): CA 55.097 55.097 55.737 -0.640 RESID 106 (E): CB 28.976 28.976 29.624 -0.648 RESID 106 (E): H 7.407 7.407 7.965 -0.558 RESID 107 (K): N 113.470 113.470 114.183 -0.713 RESID 107 (K): HA 4.061 4.061 4.030 0.031 RESID 107 (K): C 176.354 176.354 176.856 -0.502 RESID 107 (K): CA 57.158 57.158 56.831 0.327 RESID 107 (K): CB 28.274 28.274 29.448 -1.173 RESID 107 (K): H 8.007 8.007 7.757 0.250 RESID 108 (L): N 116.464 116.464 116.982 -0.518 RESID 108 (L): HA 4.365 4.365 4.259 0.106 RESID 108 (L): C 175.618 175.618 177.471 -1.853 RESID 108 (L): CA 55.105 55.105 56.143 -1.038 RESID 108 (L): CB 42.410 42.410 42.882 -0.472 RESID 108 (L): H 8.486 8.486 8.223 0.263 RESID 109 (C): N 112.678 112.678 117.668 -4.990 RESID 109 (C): HA 4.996 4.996 4.837 0.159 RESID 109 (C): CA 54.523 54.523 56.029 -1.506 RESID 109 (C): CB 28.860 28.860 30.816 -1.956 RESID 109 (C): H 7.456 7.456 7.960 -0.504 RESID 110 (P): HA 4.560 4.560 4.533 0.027 RESID 110 (P): C 177.619 177.619 177.548 0.071 RESID 110 (P): CA 62.725 62.725 63.050 -0.325 RESID 110 (P): CB 32.413 32.413 32.590 -0.177 RESID 111 (A): N 126.794 126.794 126.428 0.366 RESID 111 (A): HA 3.971 3.971 3.964 0.007 RESID 111 (A): C 179.200 179.200 179.554 -0.354 RESID 111 (A): CA 55.301 55.301 54.805 0.496 RESID 111 (A): CB 17.909 17.909 18.110 -0.201 RESID 111 (A): H 8.966 8.966 8.732 0.234 RESID 112 (S): N 111.548 111.548 114.961 -3.413 RESID 112 (S): HA 4.265 4.265 3.976 0.289 RESID 112 (S): C 176.764 176.764 176.745 0.019 RESID 112 (S): CA 60.887 60.887 61.385 -0.498 RESID 112 (S): CB 61.877 61.877 62.579 -0.702 RESID 112 (S): H 8.382 8.382 8.173 0.209 RESID 113 (L): N 120.782 120.782 120.455 0.327 RESID 113 (L): HA 4.196 4.196 4.095 0.101 RESID 113 (L): C 179.317 179.317 178.253 1.064 RESID 113 (L): CA 57.368 57.368 56.777 0.591 RESID 113 (L): CB 42.376 42.376 40.666 1.710 RESID 113 (L): H 7.447 7.447 8.252 -0.805 RESID 114 (R): N 119.705 119.705 119.819 -0.114 RESID 114 (R): HA 4.075 4.075 3.703 0.372 RESID 114 (R): C 177.762 177.762 178.375 -0.613 RESID 114 (R): CA 59.708 59.708 59.526 0.182 RESID 114 (R): CB 27.948 27.948 29.743 -1.795 RESID 114 (R): H 7.196 7.196 8.081 -0.885 RESID 115 (D): N 121.346 121.346 118.899 2.447 RESID 115 (D): HA 4.833 4.833 4.757 0.076 RESID 115 (D): C 178.631 178.631 178.451 0.180 RESID 115 (D): CA 58.149 58.149 57.977 0.172 RESID 115 (D): CB 39.862 39.862 40.453 -0.591 RESID 115 (D): H 7.857 7.857 7.798 0.059 RESID 116 (V): N 118.999 118.999 120.956 -1.957 RESID 116 (V): HA 3.805 3.805 3.888 -0.083 RESID 116 (V): C 178.229 178.229 178.115 0.114 RESID 116 (V): CA 66.186 66.186 66.468 -0.282 RESID 116 (V): CB 32.101 32.101 31.279 0.823 RESID 116 (V): H 8.106 8.106 7.539 0.567 RESID 117 (A): N 121.897 121.897 121.519 0.378 RESID 117 (A): HA 3.823 3.823 3.872 -0.049 RESID 117 (A): C 181.836 181.836 179.397 2.439 RESID 117 (A): CA 55.590 55.590 55.019 0.571 RESID 117 (A): CB 18.080 18.080 18.098 -0.018 RESID 117 (A): H 8.166 8.166 8.348 -0.182 RESID 118 (Y): N 119.200 119.200 118.842 0.358 RESID 118 (Y): HA 3.993 3.993 3.966 0.027 RESID 118 (Y): C 178.365 178.365 178.590 -0.225 RESID 118 (Y): CA 65.149 65.149 60.546 4.603 RESID 118 (Y): CB 38.308 38.308 37.816 0.492 RESID 118 (Y): H 8.753 8.753 7.621 1.132 RESID 119 (Q): N 120.500 120.500 117.154 3.346 RESID 119 (Q): HA 3.979 3.979 3.853 0.126 RESID 119 (Q): C 179.265 179.265 178.345 0.920 RESID 119 (Q): CA 60.011 60.011 59.396 0.615 RESID 119 (Q): CB 28.352 28.352 28.329 0.023 RESID 119 (Q): H 8.767 8.767 8.843 -0.076 RESID 120 (E): N 119.710 119.710 117.693 2.017 RESID 120 (E): HA 4.239 4.239 4.111 0.128 RESID 120 (E): C 179.361 179.361 177.817 1.544 RESID 120 (E): CA 58.524 58.524 58.593 -0.069 RESID 120 (E): CB 29.108 29.108 29.208 -0.100 RESID 120 (E): H 8.468 8.468 8.137 0.331 RESID 121 (A): N 124.916 124.916 120.077 4.839 RESID 121 (A): HA 4.270 4.270 4.386 -0.116 RESID 121 (A): C 178.468 178.468 178.628 -0.160 RESID 121 (A): CA 54.939 54.939 53.695 1.244 RESID 121 (A): CB 16.919 16.919 19.652 -2.733 RESID 121 (A): H 7.858 7.858 7.946 -0.088 RESID 122 (V): N 119.263 119.263 120.385 -1.122 RESID 122 (V): HA 3.269 3.269 3.561 -0.292 RESID 122 (V): C 178.487 178.487 177.278 1.209 RESID 122 (V): CA 67.130 67.130 66.138 0.993 RESID 122 (V): CB 31.467 31.467 31.987 -0.520 RESID 122 (V): H 8.480 8.480 8.166 0.314 RESID 123 (R): N 121.580 121.580 119.157 2.423 RESID 123 (R): HA 3.949 3.949 4.215 -0.266 RESID 123 (R): C 179.253 179.253 177.969 1.284 RESID 123 (R): CA 60.050 60.050 59.111 0.939 RESID 123 (R): CB 30.044 30.044 29.200 0.845 RESID 123 (R): H 8.315 8.315 8.656 -0.341 RESID 124 (T): N 117.270 117.270 116.021 1.249 RESID 124 (T): HA 3.842 3.842 4.169 -0.327 RESID 124 (T): C 177.007 177.007 176.081 0.926 RESID 124 (T): CA 67.265 67.265 65.670 1.595 RESID 124 (T): CB 68.514 68.514 68.462 0.052 RESID 124 (T): H 8.245 8.245 7.689 0.556 RESID 125 (L): N 122.795 122.795 120.455 2.340 RESID 125 (L): HA 3.963 3.963 4.288 -0.325 RESID 125 (L): C 179.697 179.697 178.668 1.029 RESID 125 (L): CA 61.502 61.502 57.100 4.402 RESID 125 (L): CB 41.388 41.388 41.479 -0.091 RESID 125 (L): H 8.559 8.559 7.553 1.006 RESID 126 (S): N 114.738 114.738 115.342 -0.604 RESID 126 (S): HA 4.279 4.279 4.146 0.133 RESID 126 (S): C 178.291 178.291 177.059 1.232 RESID 126 (S): CA 61.747 61.747 61.635 0.112 RESID 126 (S): CB 62.745 62.745 62.594 0.151 RESID 126 (S): H 8.730 8.730 7.698 1.032 RESID 127 (S): N 117.148 117.148 118.228 -1.080 RESID 127 (S): HA 4.319 4.319 4.229 0.090 RESID 127 (S): C 174.474 174.474 176.288 -1.814 RESID 127 (S): CA 61.392 61.392 61.040 0.352 RESID 127 (S): CB 63.190 63.190 63.241 -0.051 RESID 127 (S): H 8.018 8.018 8.371 -0.353 RESID 128 (R): N 116.741 116.741 117.304 -0.563 RESID 128 (R): HA 4.769 4.769 4.458 0.311 RESID 128 (R): C 174.919 174.919 175.767 -0.848 RESID 128 (R): CA 54.534 54.534 55.919 -1.385 RESID 128 (R): CB 30.715 30.715 30.553 0.162 RESID 128 (R): H 7.086 7.086 7.556 -0.470 RESID 129 (D): N 120.967 120.967 118.884 2.083 RESID 129 (D): HA 4.338 4.338 4.302 0.036 RESID 129 (D): C 175.052 175.052 175.655 -0.603 RESID 129 (D): CA 55.105 55.105 55.830 -0.725 RESID 129 (D): CB 39.381 39.381 39.045 0.336 RESID 129 (D): H 8.020 8.020 7.782 0.238 RESID 130 (D): N 117.331 117.331 118.106 -0.775 RESID 130 (D): HA 4.494 4.494 4.349 0.145 RESID 130 (D): C 178.975 178.975 177.473 1.502 RESID 130 (D): CA 55.234 55.234 54.830 0.404 RESID 130 (D): CB 45.115 45.115 41.678 3.437 RESID 130 (D): H 7.825 7.825 8.070 -0.245 RESID 131 (H): N 127.457 127.457 116.177 11.280 RESID 131 (H): HA 4.625 4.625 4.540 0.085 RESID 131 (H): C 176.258 176.258 174.516 1.742 RESID 131 (H): CA 58.290 58.290 57.085 1.205 RESID 131 (H): CB 29.040 29.040 30.169 -1.129 RESID 131 (H): H 9.221 9.221 8.076 1.145 RESID 132 (R): N 120.735 120.735 117.876 2.859 RESID 132 (R): HA 4.618 4.618 4.636 -0.018 RESID 132 (R): C 175.687 175.687 176.676 -0.989 RESID 132 (R): CA 55.707 55.707 55.385 0.322 RESID 132 (R): CB 29.267 29.267 30.261 -0.994 RESID 132 (R): H 9.479 9.479 7.803 1.676 RESID 133 (L): N 120.131 120.131 123.071 -2.940 RESID 133 (L): HA 3.675 3.675 3.949 -0.274 RESID 133 (L): C 177.272 177.272 178.151 -0.879 RESID 133 (L): CA 58.704 58.704 58.627 0.077 RESID 133 (L): CB 42.026 42.026 41.150 0.876 RESID 133 (L): H 7.660 7.660 7.160 0.500 RESID 134 (G): N 105.830 105.830 105.922 -0.092 RESID 134 (G): C 176.033 176.033 175.930 0.103 RESID 134 (G): CA 47.300 47.300 47.446 -0.145 RESID 134 (G): H 8.645 8.645 8.813 -0.168 RESID 135 (E): N 123.418 123.418 118.734 4.684 RESID 135 (E): HA 4.162 4.162 4.069 0.093 RESID 135 (E): C 179.586 179.586 177.907 1.679 RESID 135 (E): CA 59.062 59.062 58.667 0.395 RESID 135 (E): CB 29.711 29.711 29.618 0.093 RESID 135 (E): H 7.631 7.631 7.680 -0.049 RESID 136 (L): N 122.139 122.139 120.664 1.475 RESID 136 (L): HA 3.695 3.695 4.087 -0.392 RESID 136 (L): C 177.748 177.748 178.491 -0.743 RESID 136 (L): CA 57.835 57.835 57.453 0.382 RESID 136 (L): CB 39.188 39.188 41.326 -2.138 RESID 136 (L): H 7.799 7.799 8.051 -0.252 RESID 137 (Q): N 118.421 118.421 117.012 1.409 RESID 137 (Q): HA 3.669 3.669 3.775 -0.106 RESID 137 (Q): C 178.731 178.731 177.492 1.239 RESID 137 (Q): CA 60.022 60.022 57.939 2.083 RESID 137 (Q): CB 28.433 28.433 27.645 0.788 RESID 137 (Q): H 9.050 9.050 8.103 0.947 RESID 138 (D): N 119.712 119.712 116.422 3.290 RESID 138 (D): HA 4.324 4.324 4.512 -0.188 RESID 138 (D): C 177.749 177.749 177.764 -0.015 RESID 138 (D): CA 57.530 57.530 55.752 1.778 RESID 138 (D): CB 40.716 40.716 40.934 -0.218 RESID 138 (D): H 7.968 7.968 7.391 0.577 RESID 139 (E): N 122.678 122.678 121.775 0.903 RESID 139 (E): HA 3.955 3.955 4.147 -0.192 RESID 139 (E): C 177.616 177.616 177.993 -0.377 RESID 139 (E): CA 59.675 59.675 58.772 0.903 RESID 139 (E): CB 31.055 31.055 29.591 1.464 RESID 139 (E): H 7.933 7.933 7.770 0.163 RESID 140 (A): N 120.408 120.408 121.133 -0.725 RESID 140 (A): HA 2.521 2.521 2.689 -0.168 RESID 140 (A): C 179.032 179.032 179.043 -0.011 RESID 140 (A): CA 54.548 54.548 54.402 0.146 RESID 140 (A): CB 18.714 18.714 17.425 1.289 RESID 140 (A): H 8.873 8.873 8.171 0.702 RESID 141 (R): N 117.305 117.305 117.112 0.193 RESID 141 (R): HA 3.742 3.742 4.003 -0.261 RESID 141 (R): C 179.049 179.049 178.655 0.394 RESID 141 (R): CA 59.292 59.292 58.654 0.638 RESID 141 (R): CB 29.943 29.943 30.029 -0.085 RESID 141 (R): H 8.019 8.019 7.879 0.140 RESID 142 (N): N 116.961 116.961 116.326 0.635 RESID 142 (N): HA 4.336 4.336 4.474 -0.138 RESID 142 (N): C 177.219 177.219 176.648 0.571 RESID 142 (N): CA 56.168 56.168 55.095 1.073 RESID 142 (N): CB 39.222 39.222 38.131 1.091 RESID 142 (N): H 7.723 7.723 7.958 -0.235 RESID 143 (R): N 116.318 116.318 118.625 -2.307 RESID 143 (R): HA 4.001 4.001 4.361 -0.360 RESID 143 (R): C 177.773 177.773 178.304 -0.531 RESID 143 (R): CA 57.554 57.554 57.116 0.438 RESID 143 (R): CB 31.080 31.080 30.291 0.789 RESID 143 (R): H 8.141 8.141 8.123 0.018 RESID 144 (C): N 112.833 112.833 116.420 -3.587 RESID 144 (C): HA 4.313 4.313 4.356 -0.043 RESID 144 (C): C 175.801 175.801 175.515 0.286 RESID 144 (C): CA 59.159 59.159 62.140 -2.981 RESID 144 (C): CB 28.555 28.555 28.314 0.241 RESID 144 (C): H 8.025 8.025 8.021 0.004 RESID 145 (G): N 107.562 107.562 107.667 -0.105 RESID 145 (G): C 174.284 174.284 173.038 1.246 RESID 145 (G): CA 46.023 46.023 44.969 1.054 RESID 145 (G): H 7.594 7.594 7.924 -0.330 RESID 146 (W): N 117.830 117.830 120.275 -2.445 RESID 146 (W): HA 4.716 4.716 5.008 -0.292 RESID 146 (W): C 175.221 175.221 174.323 0.898 RESID 146 (W): CA 55.637 55.637 54.897 0.741 RESID 146 (W): CB 29.723 29.723 30.117 -0.394 RESID 146 (W): H 7.402 7.402 7.728 -0.326 RESID 147 (D): N 119.226 119.226 120.816 -1.590 RESID 147 (D): HA 4.523 4.523 4.681 -0.158 RESID 147 (D): C 175.947 175.947 175.922 0.025 RESID 147 (D): CA 54.157 54.157 52.947 1.210 RESID 147 (D): CB 40.484 40.484 39.764 0.720 RESID 147 (D): H 8.595 8.595 8.489 0.106 RESID 148 (I): N 121.747 121.747 120.177 1.570 RESID 148 (I): HA 3.683 3.683 3.303 0.380 RESID 148 (I): C 175.837 175.837 176.156 -0.319 RESID 148 (I): CA 61.348 61.348 61.610 -0.262 RESID 148 (I): CB 38.323 38.323 36.995 1.328 RESID 148 (I): H 7.697 7.697 7.061 0.636 RESID 149 (A): N 125.370 125.370 119.190 6.180 RESID 149 (A): HA 4.274 4.274 4.121 0.153 RESID 149 (A): C 177.665 177.665 178.082 -0.417 RESID 149 (A): CA 52.402 52.402 53.047 -0.645 RESID 149 (A): CB 19.439 19.439 18.971 0.468 RESID 149 (A): H 8.122 8.122 7.741 0.381 RESID 150 (G): N 107.255 107.255 105.371 1.884 RESID 150 (G): C 173.228 173.228 173.962 -0.734 RESID 150 (G): CA 44.969 44.969 44.520 0.449 RESID 150 (G): H 7.981 7.981 7.551 0.430 RESID 151 (D): N 121.130 121.130 121.256 -0.126 RESID 151 (D): HA 4.789 4.789 4.639 0.150 RESID 151 (D): CA 52.113 52.113 52.950 -0.837 RESID 151 (D): CB 41.415 41.415 40.829 0.586 RESID 151 (D): H 8.130 8.130 7.894 0.236 RESID 152 (P): HA 4.353 4.353 4.381 -0.028 RESID 152 (P): C 177.633 177.633 176.157 1.476 RESID 152 (P): CA 63.980 63.980 62.981 0.999 RESID 152 (P): CB 31.921 31.921 32.654 -0.733 RESID 153 (G): N 108.092 108.092 106.337 1.755 RESID 153 (G): C 174.336 174.336 174.190 0.146 RESID 153 (G): CA 45.403 45.403 44.660 0.743 RESID 153 (G): H 8.498 8.498 7.655 0.843 RESID 154 (S): N 115.423 115.423 113.202 2.221 RESID 154 (S): HA 4.420 4.420 4.180 0.240 RESID 154 (S): C 174.223 174.223 173.951 0.272 RESID 154 (S): CA 58.449 58.449 58.435 0.014 RESID 154 (S): CB 63.971 63.971 62.869 1.102 RESID 154 (S): H 7.939 7.939 8.107 -0.168 RESID 155 (I): N 122.386 122.386 119.037 3.349 RESID 155 (I): HA 4.156 4.156 3.921 0.235 RESID 155 (I): C 175.269 175.269 177.298 -2.029 RESID 155 (I): CA 61.377 61.377 62.299 -0.922 RESID 155 (I): CB 38.498 38.498 38.040 0.458 RESID 155 (I): H 7.971 7.971 7.753 0.218 N HA C CA CB H RESID 2 (A): 0.767 0.267 1.177 0.100 2.434 -0.403 RESID 3 (C): 1.129 0.203 -1.160 -1.124 0.216 -0.056 RESID 4 (T): 1.314 0.083 0.077 -0.642 -0.132 0.569 RESID 5 (G): 2.191 ----- ----- -0.540 ----- -0.295 RESID 6 (P): ----- -0.297 0.142 0.571 -1.858 ----- RESID 7 (S): 5.004 -0.107 -1.645 0.218 -0.545 0.634 RESID 8 (L): -1.426 -0.229 ----- -0.017 -1.835 0.996 RESID 9 (P): ----- -0.426 1.140 0.861 -0.400 ----- RESID 10 (S): -0.810 -0.007 -0.015 0.771 -0.133 -0.527 RESID 11 (A): 3.182 -0.232 -0.402 0.574 -0.637 0.710 RESID 12 (F): -1.565 -0.139 1.227 1.049 -0.233 0.044 RESID 13 (D): 0.050 -0.153 1.524 0.110 -0.716 -0.270 RESID 14 (I): 4.773 -0.236 1.666 2.040 -0.632 0.647 RESID 15 (L): -2.998 -0.106 0.282 -0.517 0.273 0.400 RESID 16 (G): -1.280 ----- 0.487 0.212 ----- 0.426 RESID 17 (A): 0.116 -0.179 0.274 0.222 0.035 0.262 RESID 18 (A): -1.807 -0.085 0.274 0.318 -0.528 -0.160 RESID 19 (G): -1.860 ----- -0.134 -0.746 ----- 0.012 RESID 20 (Q): -1.446 -0.088 -0.237 0.789 0.507 -0.094 RESID 21 (D): 0.729 -0.001 1.510 0.918 0.360 -0.200 RESID 22 (K): 2.920 0.018 0.809 -0.881 -1.143 -0.219 RESID 23 (L): -0.395 -0.192 0.413 0.889 -0.703 0.290 RESID 24 (L): 0.179 0.052 0.428 0.635 1.419 1.076 RESID 25 (Y): 1.069 0.225 0.525 -0.620 -0.407 -1.031 RESID 26 (L): 3.028 0.784 -0.900 0.405 0.942 1.061 RESID 27 (K): 0.947 -0.168 -2.125 0.682 0.201 0.462 RESID 28 (H): -1.528 -0.029 1.178 0.113 0.560 -0.933 RESID 29 (K): 1.597 -0.393 0.223 1.128 0.521 0.708 RESID 30 (L): -5.178 0.168 -2.073 -1.041 0.349 0.212 RESID 31 (K): -0.704 -0.283 -1.074 -1.448 -0.094 -0.569 RESID 32 (T): -0.376 -0.114 ----- -0.324 -0.074 -0.176 RESID 33 (P): ----- -0.444 0.266 1.097 -0.273 ----- RESID 34 (R): 1.740 0.021 ----- 0.163 2.420 0.085 RESID 35 (P): ----- -0.087 0.674 -0.019 1.490 ----- RESID 36 (G): -2.859 ----- -0.206 1.154 ----- 0.342 RESID 37 (C): -1.205 0.369 -0.122 -1.541 -0.437 0.089 RESID 38 (Q): 0.719 -0.344 0.217 1.929 -1.685 0.551 RESID 39 (G): 1.360 ----- -0.389 -0.196 ----- 0.325 RESID 40 (Q): -1.849 -0.080 -0.830 -0.309 0.525 0.265 RESID 41 (D): -0.884 0.091 0.850 -0.921 -0.847 -0.152 RESID 42 (L): 5.145 -0.044 -1.187 -0.191 -0.139 0.118 RESID 43 (L): -1.399 0.497 -0.587 -0.169 -0.891 -0.075 RESID 44 (H): 0.933 -0.261 -0.933 2.973 -0.537 0.124 RESID 45 (A): 0.309 -0.464 1.163 2.051 -1.827 -0.636 RESID 46 (M): -0.410 -0.217 0.867 3.239 1.599 0.234 RESID 47 (V): 0.627 -0.290 0.213 1.628 -0.276 0.108 RESID 48 (L): -1.330 -0.055 0.608 0.533 0.566 0.602 RESID 49 (L): 0.146 -0.094 2.458 0.283 0.084 -0.157 RESID 50 (K): 4.666 0.057 0.061 -2.445 -0.517 0.374 RESID 51 (L): 5.103 -0.079 -1.142 -0.199 0.789 0.232 RESID 52 (G): 2.761 ----- 1.417 1.109 ----- -0.218 RESID 53 (Q): 4.021 -0.089 0.390 -0.217 -1.949 0.466 RESID 54 (E): -2.526 -0.355 1.306 1.738 0.811 -1.023 RESID 55 (T): 0.155 -0.037 -0.146 -0.234 -0.406 0.046 RESID 56 (E): 2.244 -0.316 1.748 1.117 0.011 1.059 RESID 57 (A): -1.101 0.042 -0.599 0.553 0.502 0.938 RESID 58 (R): -0.305 -0.179 0.758 1.161 0.080 0.267 RESID 59 (I): 1.316 0.064 1.633 0.719 0.626 0.265 RESID 60 (S): 1.848 0.029 0.080 1.196 -0.482 -0.271 RESID 61 (L): -3.674 -0.067 0.524 -0.094 -0.509 0.416 RESID 62 (E): 4.748 0.069 1.546 1.102 -0.386 -0.388 RESID 63 (A): 0.177 -0.009 0.688 0.672 -0.992 -0.470 RESID 64 (L): 0.006 -0.056 0.817 0.239 1.587 -0.458 RESID 65 (K): -3.139 0.053 -2.748 0.172 0.199 -0.908 RESID 66 (A): 1.127 -0.044 0.208 -0.114 -0.595 0.358 RESID 67 (D): -0.353 0.229 -0.088 -1.409 3.196 1.090 RESID 68 (A): 1.256 -0.294 2.667 1.092 0.302 0.787 RESID 69 (V): 1.166 -0.206 0.004 0.898 -1.021 0.826 RESID 70 (A): 0.608 -0.217 0.869 0.297 0.796 0.116 RESID 71 (R): -0.377 -0.011 0.396 1.207 0.932 0.320 RESID 72 (L): 3.626 -0.215 0.789 1.375 -0.307 0.108 RESID 73 (V): -0.120 -0.499 0.468 1.879 0.636 -0.206 RESID 74 (A): -2.252 -0.177 1.016 -0.934 -0.838 0.235 RESID 75 (R): 2.009 -0.131 0.233 1.012 0.890 0.230 RESID 76 (Q): -3.289 -0.094 1.657 -0.072 -0.437 0.597 RESID 77 (W): -3.249 0.141 -1.858 1.030 -0.118 0.479 RESID 78 (A): -0.038 0.669 -1.121 -3.317 1.942 -0.160 RESID 79 (G): 2.387 ----- -0.620 1.781 ----- -0.279 RESID 80 (V): 0.724 0.033 -1.326 -1.232 -0.119 -0.494 RESID 81 (D): 6.019 0.010 0.316 -0.060 0.767 -0.079 RESID 82 (S): 4.681 0.365 0.000 -0.756 1.807 0.184 RESID 83 (T): 7.568 0.344 -0.761 -1.703 0.252 0.166 RESID 84 (E): 0.891 -0.229 0.771 0.567 -0.352 0.239 RESID 85 (D): 4.330 -0.132 ----- 0.748 0.077 -0.036 RESID 86 (P): ----- -0.018 1.004 0.647 1.250 ----- RESID 87 (E): -2.280 -0.241 0.353 0.376 0.212 0.066 RESID 88 (E): -2.050 0.186 ----- -1.213 -0.176 -0.076 RESID 89 (P): ----- 0.014 ----- -0.004 0.233 ----- RESID 90 (P): ----- 0.029 1.544 -0.441 0.068 ----- RESID 91 (D): -0.571 0.023 0.233 0.792 0.415 0.216 RESID 92 (V): 0.053 0.184 -0.299 -0.630 0.050 0.477 RESID 93 (S): 2.898 -0.563 1.447 2.377 -1.954 0.731 RESID 94 (W): 3.203 0.146 0.112 -2.327 1.543 -0.774 RESID 95 (A): 3.242 -0.048 1.184 0.390 0.497 -0.222 RESID 96 (V): -0.412 -0.411 -0.197 1.211 0.437 0.812 RESID 97 (A): 0.556 -0.370 -1.179 1.359 -4.185 -0.512 RESID 98 (R): -3.111 -0.230 0.546 1.264 -0.025 -0.631 RESID 99 (L): -2.490 -0.075 0.621 0.383 -0.281 -0.003 RESID 100 (Y): -0.282 -0.238 1.109 1.968 0.011 1.063 RESID 101 (H): 1.341 0.155 0.413 2.255 2.106 0.629 RESID 102 (L): 1.738 -0.294 0.912 2.297 -0.361 -0.362 RESID 103 (L): -2.994 -0.616 1.062 1.395 0.792 0.939 RESID 104 (A): 4.564 -0.251 4.760 2.354 -1.270 0.970 RESID 105 (E): 4.772 -0.299 1.666 1.465 -0.025 0.437 RESID 106 (E): 0.241 0.012 -1.105 -0.640 -0.648 -0.558 RESID 107 (K): -0.713 0.031 -0.502 0.327 -1.173 0.250 RESID 108 (L): -0.518 0.106 -1.853 -1.038 -0.472 0.263 RESID 109 (C): -4.990 0.159 ----- -1.506 -1.956 -0.504 RESID 110 (P): ----- 0.027 0.071 -0.325 -0.177 ----- RESID 111 (A): 0.366 0.007 -0.354 0.496 -0.201 0.234 RESID 112 (S): -3.413 0.289 0.019 -0.498 -0.702 0.209 RESID 113 (L): 0.327 0.101 1.064 0.591 1.710 -0.805 RESID 114 (R): -0.114 0.372 -0.613 0.182 -1.795 -0.885 RESID 115 (D): 2.447 0.076 0.180 0.172 -0.591 0.059 RESID 116 (V): -1.957 -0.083 0.114 -0.282 0.823 0.567 RESID 117 (A): 0.378 -0.049 2.439 0.571 -0.018 -0.182 RESID 118 (Y): 0.358 0.027 -0.225 4.603 0.492 1.132 RESID 119 (Q): 3.346 0.126 0.920 0.615 0.023 -0.076 RESID 120 (E): 2.017 0.128 1.544 -0.069 -0.100 0.331 RESID 121 (A): 4.839 -0.116 -0.160 1.244 -2.733 -0.088 RESID 122 (V): -1.122 -0.292 1.209 0.993 -0.520 0.314 RESID 123 (R): 2.423 -0.266 1.284 0.939 0.845 -0.341 RESID 124 (T): 1.249 -0.327 0.926 1.595 0.052 0.556 RESID 125 (L): 2.340 -0.325 1.029 4.402 -0.091 1.006 RESID 126 (S): -0.604 0.133 1.232 0.112 0.151 1.032 RESID 127 (S): -1.080 0.090 -1.814 0.352 -0.051 -0.353 RESID 128 (R): -0.563 0.311 -0.848 -1.385 0.162 -0.470 RESID 129 (D): 2.083 0.036 -0.603 -0.725 0.336 0.238 RESID 130 (D): -0.775 0.145 1.502 0.404 3.437 -0.245 RESID 131 (H): 11.280 0.085 1.742 1.205 -1.129 1.145 RESID 132 (R): 2.859 -0.018 -0.989 0.322 -0.994 1.676 RESID 133 (L): -2.940 -0.274 -0.879 0.077 0.876 0.500 RESID 134 (G): -0.092 ----- 0.103 -0.145 ----- -0.168 RESID 135 (E): 4.684 0.093 1.679 0.395 0.093 -0.049 RESID 136 (L): 1.475 -0.392 -0.743 0.382 -2.138 -0.252 RESID 137 (Q): 1.409 -0.106 1.239 2.083 0.788 0.947 RESID 138 (D): 3.290 -0.188 -0.015 1.778 -0.218 0.577 RESID 139 (E): 0.903 -0.192 -0.377 0.903 1.464 0.163 RESID 140 (A): -0.725 -0.168 -0.011 0.146 1.289 0.702 RESID 141 (R): 0.193 -0.261 0.394 0.638 -0.085 0.140 RESID 142 (N): 0.635 -0.138 0.571 1.073 1.091 -0.235 RESID 143 (R): -2.307 -0.360 -0.531 0.438 0.789 0.018 RESID 144 (C): -3.587 -0.043 0.286 -2.981 0.241 0.004 RESID 145 (G): -0.105 ----- 1.246 1.054 ----- -0.330 RESID 146 (W): -2.445 -0.292 0.898 0.741 -0.394 -0.326 RESID 147 (D): -1.590 -0.158 0.025 1.210 0.720 0.106 RESID 148 (I): 1.570 0.380 -0.319 -0.262 1.328 0.636 RESID 149 (A): 6.180 0.153 -0.417 -0.645 0.468 0.381 RESID 150 (G): 1.884 ----- -0.734 0.449 ----- 0.430 RESID 151 (D): -0.126 0.150 ----- -0.837 0.586 0.236 RESID 152 (P): ----- -0.028 1.476 0.999 -0.733 ----- RESID 153 (G): 1.755 ----- 0.146 0.743 ----- 0.843 RESID 154 (S): 2.221 0.240 0.272 0.014 1.102 -0.168 RESID 155 (I): 3.349 0.235 -2.029 -0.922 0.458 0.218 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 146 Average Difference: -0.660 +/- 2.559 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 166 Average Difference: 0.032 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 146 Average Difference: -0.269 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 155 Average Difference: -0.393 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 144 Average Difference: -0.047 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 146 Average Difference: -0.157 +/- 0.512 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 122.114 0.464 RESID 1 (M): HA 4.438 4.438 4.771 -0.333 RESID 1 (M): C 175.498 175.498 175.467 0.031 RESID 1 (M): CA 55.209 55.209 54.655 0.554 RESID 1 (M): CB 33.127 33.127 29.932 3.195 RESID 1 (M): H 8.334 8.334 8.485 -0.151 RESID 2 (A): N 125.676 125.676 126.231 -0.555 RESID 2 (A): HA 4.321 4.321 4.672 -0.351 RESID 2 (A): C 177.475 177.475 177.040 0.435 RESID 2 (A): CA 52.543 52.543 51.782 0.760 RESID 2 (A): CB 19.224 19.224 18.975 0.249 RESID 2 (A): H 8.413 8.413 8.525 -0.112 RESID 3 (C): N 118.706 118.706 121.935 -3.229 RESID 3 (C): HA 4.582 4.582 4.582 0.000 RESID 3 (C): C 174.779 174.779 173.680 1.099 RESID 3 (C): CA 58.348 58.348 58.302 0.046 RESID 3 (C): CB 28.183 28.183 27.629 0.554 RESID 3 (C): H 8.396 8.396 8.776 -0.380 RESID 4 (T): N 115.763 115.763 114.951 0.812 RESID 4 (T): HA 4.377 4.377 4.428 -0.051 RESID 4 (T): C 174.653 174.653 174.219 0.434 RESID 4 (T): CA 61.719 61.719 62.087 -0.368 RESID 4 (T): CB 69.767 69.767 70.596 -0.829 RESID 4 (T): H 8.211 8.211 7.413 0.798 RESID 5 (G): N 110.808 110.808 112.704 -1.896 RESID 5 (G): CA 44.433 44.433 45.268 -0.835 RESID 5 (G): H 8.222 8.222 8.602 -0.380 RESID 6 (P): HA 4.189 4.189 4.485 -0.296 RESID 6 (P): C 175.723 175.723 175.795 -0.072 RESID 6 (P): CA 63.210 63.210 62.370 0.840 RESID 6 (P): CB 31.090 31.090 32.236 -1.146 RESID 7 (S): N 115.811 115.811 110.503 5.308 RESID 7 (S): HA 4.607 4.607 4.502 0.105 RESID 7 (S): C 173.309 173.309 174.710 -1.401 RESID 7 (S): CA 57.647 57.647 57.742 -0.095 RESID 7 (S): CB 65.566 65.566 64.281 1.285 RESID 7 (S): H 8.078 8.078 7.710 0.368 RESID 8 (L): N 121.865 121.865 123.998 -2.133 RESID 8 (L): HA 4.303 4.303 4.444 -0.141 RESID 8 (L): CA 59.649 59.649 59.946 -0.297 RESID 8 (L): CB 39.579 39.579 41.180 -1.601 RESID 8 (L): H 9.890 9.890 8.935 0.955 RESID 9 (P): HA 4.561 4.561 4.932 -0.371 RESID 9 (P): C 179.805 179.805 178.726 1.079 RESID 9 (P): CA 66.441 66.441 65.863 0.578 RESID 9 (P): CB 31.042 31.042 31.467 -0.425 RESID 10 (S): N 114.120 114.120 115.286 -1.166 RESID 10 (S): HA 4.356 4.356 4.283 0.073 RESID 10 (S): C 176.255 176.255 176.432 -0.177 RESID 10 (S): CA 62.273 62.273 61.944 0.329 RESID 10 (S): CB 62.789 62.789 63.040 -0.251 RESID 10 (S): H 7.984 7.984 8.420 -0.436 RESID 11 (A): N 126.630 126.630 122.940 3.690 RESID 11 (A): HA 3.749 3.749 3.885 -0.136 RESID 11 (A): C 179.178 179.178 179.582 -0.404 RESID 11 (A): CA 55.193 55.193 54.674 0.519 RESID 11 (A): CB 17.365 17.365 18.009 -0.644 RESID 11 (A): H 8.407 8.407 7.920 0.487 RESID 12 (F): N 116.698 116.698 118.825 -2.127 RESID 12 (F): HA 3.937 3.937 4.088 -0.151 RESID 12 (F): C 178.386 178.386 177.318 1.068 RESID 12 (F): CA 62.011 62.011 60.716 1.295 RESID 12 (F): CB 38.775 38.775 39.039 -0.264 RESID 12 (F): H 7.743 7.743 8.162 -0.419 RESID 13 (D): N 119.884 119.884 120.347 -0.463 RESID 13 (D): HA 4.402 4.402 4.557 -0.155 RESID 13 (D): C 179.625 179.625 178.786 0.839 RESID 13 (D): CA 57.354 57.354 57.144 0.210 RESID 13 (D): CB 40.257 40.257 40.796 -0.539 RESID 13 (D): H 7.914 7.914 8.519 -0.605 RESID 14 (I): N 123.303 123.303 118.534 4.769 RESID 14 (I): HA 3.640 3.640 3.870 -0.230 RESID 14 (I): C 179.123 179.123 176.868 2.255 RESID 14 (I): CA 65.438 65.438 63.315 2.123 RESID 14 (I): CB 37.466 37.466 38.184 -0.718 RESID 14 (I): H 8.115 8.115 7.688 0.427 RESID 15 (L): N 118.621 118.621 119.332 -0.711 RESID 15 (L): HA 3.846 3.846 4.071 -0.225 RESID 15 (L): C 178.603 178.603 179.040 -0.437 RESID 15 (L): CA 57.504 57.504 57.334 0.170 RESID 15 (L): CB 42.035 42.035 42.190 -0.155 RESID 15 (L): H 7.648 7.648 7.061 0.587 RESID 16 (G): N 103.419 103.419 105.530 -2.111 RESID 16 (G): C 175.087 175.087 174.639 0.448 RESID 16 (G): CA 46.778 46.778 46.392 0.386 RESID 16 (G): H 8.219 8.219 7.861 0.358 RESID 17 (A): N 121.895 121.895 121.653 0.242 RESID 17 (A): HA 4.381 4.381 4.638 -0.257 RESID 17 (A): C 178.051 178.051 176.905 1.146 RESID 17 (A): CA 52.239 52.239 51.477 0.762 RESID 17 (A): CB 18.869 18.869 18.544 0.325 RESID 17 (A): H 7.607 7.607 7.305 0.302 RESID 18 (A): N 121.318 121.318 122.744 -1.426 RESID 18 (A): HA 4.120 4.120 4.425 -0.305 RESID 18 (A): C 178.427 178.427 176.664 1.763 RESID 18 (A): CA 54.002 54.002 52.497 1.505 RESID 18 (A): CB 19.091 19.091 20.831 -1.740 RESID 18 (A): H 7.474 7.474 7.870 -0.396 RESID 19 (G): N 104.401 104.401 106.114 -1.713 RESID 19 (G): C 173.477 173.477 173.637 -0.160 RESID 19 (G): CA 44.041 44.041 45.650 -1.609 RESID 19 (G): H 7.624 7.624 7.652 -0.028 RESID 20 (Q): N 120.141 120.141 122.580 -2.439 RESID 20 (Q): HA 3.810 3.810 3.854 -0.044 RESID 20 (Q): C 177.255 177.255 176.976 0.279 RESID 20 (Q): CA 60.028 60.028 59.410 0.618 RESID 20 (Q): CB 29.092 29.092 28.635 0.457 RESID 20 (Q): H 8.553 8.553 8.642 -0.089 RESID 21 (D): N 116.957 116.957 116.345 0.612 RESID 21 (D): HA 4.353 4.353 4.316 0.037 RESID 21 (D): C 179.392 179.392 178.348 1.044 RESID 21 (D): CA 57.833 57.833 57.132 0.701 RESID 21 (D): CB 39.786 39.786 39.254 0.532 RESID 21 (D): H 8.523 8.523 8.643 -0.120 RESID 22 (K): N 121.936 121.936 119.757 2.179 RESID 22 (K): HA 4.311 4.311 4.270 0.041 RESID 22 (K): C 178.862 178.862 178.667 0.195 RESID 22 (K): CA 57.487 57.487 58.843 -1.356 RESID 22 (K): CB 30.907 30.907 31.965 -1.058 RESID 22 (K): H 8.155 8.155 8.083 0.072 RESID 23 (L): N 119.132 119.132 119.852 -0.720 RESID 23 (L): HA 4.001 4.001 4.066 -0.065 RESID 23 (L): C 178.787 178.787 178.599 0.188 RESID 23 (L): CA 58.360 58.360 57.338 1.022 RESID 23 (L): CB 41.243 41.243 40.992 0.251 RESID 23 (L): H 8.174 8.174 7.764 0.410 RESID 24 (L): N 120.186 120.186 119.312 0.874 RESID 24 (L): HA 3.930 3.930 3.659 0.271 RESID 24 (L): C 179.604 179.604 178.948 0.656 RESID 24 (L): CA 58.249 58.249 58.151 0.097 RESID 24 (L): CB 41.648 41.648 41.199 0.449 RESID 24 (L): H 8.628 8.628 7.484 1.144 RESID 25 (Y): N 121.109 121.109 119.026 2.083 RESID 25 (Y): HA 4.420 4.420 4.116 0.304 RESID 25 (Y): C 178.204 178.204 177.615 0.589 RESID 25 (Y): CA 60.727 60.727 60.602 0.125 RESID 25 (Y): CB 37.439 37.439 37.693 -0.254 RESID 25 (Y): H 7.720 7.720 8.549 -0.829 RESID 26 (L): N 121.381 121.381 119.232 2.149 RESID 26 (L): HA 3.722 3.722 2.795 0.927 RESID 26 (L): C 177.963 177.963 178.888 -0.925 RESID 26 (L): CA 57.609 57.609 57.340 0.269 RESID 26 (L): CB 42.090 42.090 41.109 0.981 RESID 26 (L): H 8.533 8.533 7.229 1.304 RESID 27 (K): N 120.589 120.589 119.330 1.259 RESID 27 (K): HA 3.648 3.648 3.767 -0.119 RESID 27 (K): C 176.817 176.817 179.032 -2.215 RESID 27 (K): CA 59.880 59.880 59.377 0.504 RESID 27 (K): CB 32.131 32.131 32.024 0.107 RESID 27 (K): H 8.695 8.695 8.277 0.418 RESID 28 (H): N 113.296 113.296 114.884 -1.588 RESID 28 (H): HA 4.396 4.396 4.354 0.042 RESID 28 (H): C 177.753 177.753 176.761 0.992 RESID 28 (H): CA 58.518 58.518 58.713 -0.195 RESID 28 (H): CB 30.131 30.131 29.557 0.574 RESID 28 (H): H 7.097 7.097 8.283 -1.186 RESID 29 (K): N 120.962 120.962 118.963 1.999 RESID 29 (K): HA 3.833 3.833 4.304 -0.471 RESID 29 (K): C 178.988 178.988 178.488 0.500 RESID 29 (K): CA 59.001 59.001 57.643 1.358 RESID 29 (K): CB 33.765 33.765 32.424 1.341 RESID 29 (K): H 8.326 8.326 7.796 0.530 RESID 30 (L): N 113.735 113.735 119.431 -5.696 RESID 30 (L): HA 4.148 4.148 3.978 0.170 RESID 30 (L): C 175.849 175.849 177.315 -1.466 RESID 30 (L): CA 55.251 55.251 56.006 -0.755 RESID 30 (L): CB 41.460 41.460 41.231 0.229 RESID 30 (L): H 8.390 8.390 7.871 0.519 RESID 31 (K): N 116.451 116.451 115.242 1.209 RESID 31 (K): HA 3.640 3.640 3.951 -0.311 RESID 31 (K): C 176.422 176.422 177.344 -0.922 RESID 31 (K): CA 56.562 56.562 58.104 -1.542 RESID 31 (K): CB 32.147 32.147 32.487 -0.340 RESID 31 (K): H 6.864 6.864 7.581 -0.717 RESID 32 (T): N 116.245 116.245 117.131 -0.886 RESID 32 (T): HA 4.492 4.492 4.650 -0.158 RESID 32 (T): CA 59.774 59.774 60.005 -0.232 RESID 32 (T): CB 69.772 69.772 69.862 -0.090 RESID 32 (T): H 7.208 7.208 7.389 -0.181 RESID 33 (P): HA 4.228 4.228 4.521 -0.293 RESID 33 (P): C 176.358 176.358 176.290 0.068 RESID 33 (P): CA 63.381 63.381 62.503 0.878 RESID 33 (P): CB 32.235 32.235 32.263 -0.028 RESID 34 (R): N 123.301 123.301 122.363 0.938 RESID 34 (R): HA 4.740 4.740 4.672 0.068 RESID 34 (R): CA 53.276 53.276 53.465 -0.189 RESID 34 (R): CB 32.121 32.121 29.398 2.723 RESID 34 (R): H 8.454 8.454 8.397 0.057 RESID 35 (P): HA 4.337 4.337 4.439 -0.102 RESID 35 (P): C 177.915 177.915 177.205 0.710 RESID 35 (P): CA 63.486 63.486 63.221 0.265 RESID 35 (P): CB 31.830 31.830 30.691 1.139 RESID 36 (G): N 110.579 110.579 113.030 -2.451 RESID 36 (G): C 174.396 174.396 174.246 0.150 RESID 36 (G): CA 45.990 45.990 45.132 0.858 RESID 36 (G): H 8.818 8.818 8.543 0.275 RESID 37 (C): N 118.222 118.222 119.647 -1.425 RESID 37 (C): HA 4.696 4.696 4.615 0.081 RESID 37 (C): C 174.123 174.123 174.071 0.052 RESID 37 (C): CA 58.205 58.205 59.445 -1.240 RESID 37 (C): CB 27.965 27.965 28.937 -0.972 RESID 37 (C): H 7.714 7.714 7.832 -0.118 RESID 38 (Q): N 123.427 123.427 124.055 -0.628 RESID 38 (Q): HA 4.305 4.305 4.512 -0.207 RESID 38 (Q): C 176.276 176.276 176.332 -0.056 RESID 38 (Q): CA 57.749 57.749 55.987 1.762 RESID 38 (Q): CB 28.685 28.685 29.915 -1.230 RESID 38 (Q): H 8.822 8.822 8.645 0.177 RESID 39 (G): N 109.239 109.239 108.382 0.857 RESID 39 (G): C 174.870 174.870 175.313 -0.443 RESID 39 (G): CA 45.151 45.151 45.899 -0.748 RESID 39 (G): H 8.804 8.804 8.637 0.167 RESID 40 (Q): N 119.686 119.686 120.214 -0.528 RESID 40 (Q): HA 3.808 3.808 4.027 -0.219 RESID 40 (Q): C 176.371 176.371 177.148 -0.777 RESID 40 (Q): CA 59.556 59.556 59.544 0.012 RESID 40 (Q): CB 28.727 28.727 28.832 -0.105 RESID 40 (Q): H 8.393 8.393 8.308 0.085 RESID 41 (D): N 118.745 118.745 119.347 -0.602 RESID 41 (D): HA 4.423 4.423 4.344 0.079 RESID 41 (D): C 178.998 178.998 178.378 0.620 RESID 41 (D): CA 56.380 56.380 57.273 -0.893 RESID 41 (D): CB 39.338 39.338 40.248 -0.909 RESID 41 (D): H 8.378 8.378 8.465 -0.087 RESID 42 (L): N 124.709 124.709 119.359 5.350 RESID 42 (L): HA 3.943 3.943 3.978 -0.035 RESID 42 (L): C 177.927 177.927 178.995 -1.068 RESID 42 (L): CA 57.422 57.422 57.541 -0.119 RESID 42 (L): CB 41.248 41.248 41.839 -0.591 RESID 42 (L): H 8.112 8.112 7.616 0.496 RESID 43 (L): N 118.567 118.567 119.655 -1.088 RESID 43 (L): HA 4.106 4.106 3.684 0.422 RESID 43 (L): C 178.079 178.079 178.237 -0.158 RESID 43 (L): CA 57.399 57.399 56.941 0.458 RESID 43 (L): CB 40.594 40.594 41.398 -0.804 RESID 43 (L): H 8.000 8.000 7.612 0.388 RESID 44 (H): N 118.301 118.301 117.659 0.642 RESID 44 (H): HA 3.696 3.696 3.883 -0.187 RESID 44 (H): C 175.892 175.892 176.778 -0.886 RESID 44 (H): CA 61.411 61.411 58.710 2.701 RESID 44 (H): CB 29.643 29.643 30.155 -0.512 RESID 44 (H): H 8.680 8.680 8.348 0.332 RESID 45 (A): N 119.693 119.693 120.231 -0.538 RESID 45 (A): HA 3.833 3.833 4.108 -0.275 RESID 45 (A): C 179.114 179.114 178.730 0.384 RESID 45 (A): CA 55.773 55.773 54.384 1.389 RESID 45 (A): CB 17.386 17.386 18.839 -1.453 RESID 45 (A): H 7.446 7.446 8.015 -0.569 RESID 46 (M): N 116.005 116.005 116.232 -0.227 RESID 46 (M): HA 3.775 3.775 3.922 -0.147 RESID 46 (M): C 177.728 177.728 177.092 0.636 RESID 46 (M): CA 60.106 60.106 57.287 2.819 RESID 46 (M): CB 33.824 33.824 31.681 2.143 RESID 46 (M): H 7.864 7.864 7.196 0.668 RESID 47 (V): N 121.171 121.171 120.230 0.941 RESID 47 (V): HA 3.244 3.244 3.521 -0.277 RESID 47 (V): C 177.376 177.376 177.087 0.289 RESID 47 (V): CA 67.275 67.275 64.915 2.361 RESID 47 (V): CB 31.207 31.207 32.042 -0.835 RESID 47 (V): H 8.403 8.403 7.783 0.620 RESID 48 (L): N 117.798 117.798 119.554 -1.756 RESID 48 (L): HA 3.748 3.748 3.835 -0.087 RESID 48 (L): C 179.538 179.538 179.090 0.448 RESID 48 (L): CA 58.339 58.339 57.852 0.486 RESID 48 (L): CB 41.153 41.153 40.347 0.806 RESID 48 (L): H 7.823 7.823 7.553 0.270 RESID 49 (L): N 118.085 118.085 118.577 -0.492 RESID 49 (L): HA 3.819 3.819 3.940 -0.121 RESID 49 (L): C 181.440 181.440 178.902 2.538 RESID 49 (L): CA 58.306 58.306 57.865 0.441 RESID 49 (L): CB 41.133 41.133 41.034 0.099 RESID 49 (L): H 7.844 7.844 7.622 0.222 RESID 50 (K): N 120.240 120.240 115.892 4.348 RESID 50 (K): HA 4.165 4.165 4.112 0.053 RESID 50 (K): C 178.310 178.310 178.227 0.083 RESID 50 (K): CA 56.179 56.179 58.632 -2.453 RESID 50 (K): CB 31.135 31.135 31.895 -0.760 RESID 50 (K): H 8.125 8.125 8.104 0.021 RESID 51 (L): N 120.032 120.032 114.566 5.466 RESID 51 (L): HA 4.311 4.311 4.431 -0.120 RESID 51 (L): C 177.207 177.207 178.313 -1.106 RESID 51 (L): CA 55.371 55.371 55.395 -0.024 RESID 51 (L): CB 43.630 43.630 42.983 0.647 RESID 51 (L): H 8.025 8.025 7.724 0.301 RESID 52 (G): N 108.071 108.071 105.474 2.597 RESID 52 (G): C 175.160 175.160 173.931 1.229 RESID 52 (G): CA 45.674 45.674 44.611 1.063 RESID 52 (G): H 7.900 7.900 8.230 -0.330 RESID 53 (Q): N 122.790 122.790 118.807 3.983 RESID 53 (Q): HA 4.612 4.612 4.681 -0.069 RESID 53 (Q): C 175.887 175.887 175.645 0.242 RESID 53 (Q): CA 54.062 54.062 54.043 0.019 RESID 53 (Q): CB 26.062 26.062 27.458 -1.396 RESID 53 (Q): H 8.073 8.073 7.756 0.317 RESID 54 (E): N 120.601 120.601 122.626 -2.025 RESID 54 (E): HA 3.725 3.725 4.035 -0.310 RESID 54 (E): C 178.242 178.242 176.979 1.263 RESID 54 (E): CA 60.753 60.753 59.129 1.624 RESID 54 (E): CB 30.072 30.072 29.134 0.938 RESID 54 (E): H 7.753 7.753 8.595 -0.842 RESID 55 (T): N 116.391 116.391 115.731 0.660 RESID 55 (T): HA 3.871 3.871 3.961 -0.090 RESID 55 (T): C 176.644 176.644 176.907 -0.263 RESID 55 (T): CA 67.028 67.028 66.615 0.413 RESID 55 (T): CB 68.161 68.161 68.433 -0.272 RESID 55 (T): H 8.517 8.517 8.454 0.063 RESID 56 (E): N 121.830 121.830 119.483 2.347 RESID 56 (E): HA 3.943 3.943 4.252 -0.309 RESID 56 (E): C 179.578 179.578 177.870 1.708 RESID 56 (E): CA 60.068 60.068 58.896 1.172 RESID 56 (E): CB 29.322 29.322 29.236 0.086 RESID 56 (E): H 8.589 8.589 7.508 1.081 RESID 57 (A): N 122.430 122.430 123.328 -0.898 RESID 57 (A): HA 3.902 3.902 3.758 0.144 RESID 57 (A): C 179.389 179.389 179.717 -0.328 RESID 57 (A): CA 55.469 55.469 55.082 0.387 RESID 57 (A): CB 18.854 18.854 18.262 0.592 RESID 57 (A): H 8.625 8.625 7.862 0.763 RESID 58 (R): N 117.333 117.333 116.949 0.384 RESID 58 (R): HA 3.838 3.838 4.030 -0.192 RESID 58 (R): C 179.304 179.304 178.671 0.633 RESID 58 (R): CA 60.822 60.822 59.386 1.436 RESID 58 (R): CB 30.058 30.058 30.091 -0.033 RESID 58 (R): H 8.465 8.465 8.244 0.221 RESID 59 (I): N 121.120 121.120 121.754 -0.634 RESID 59 (I): HA 3.761 3.761 3.659 0.102 RESID 59 (I): C 179.389 179.389 177.948 1.441 RESID 59 (I): CA 65.223 65.223 64.944 0.280 RESID 59 (I): CB 38.301 38.301 37.762 0.539 RESID 59 (I): H 7.746 7.746 8.015 -0.269 RESID 60 (S): N 117.548 117.548 115.101 2.447 RESID 60 (S): HA 4.252 4.252 4.113 0.139 RESID 60 (S): C 177.179 177.179 177.391 -0.212 RESID 60 (S): CA 62.616 62.616 61.775 0.841 RESID 60 (S): CB 62.765 62.765 62.998 -0.233 RESID 60 (S): H 8.008 8.008 8.253 -0.245 RESID 61 (L): N 120.438 120.438 122.750 -2.312 RESID 61 (L): HA 3.933 3.933 3.973 -0.040 RESID 61 (L): C 180.019 180.019 178.573 1.446 RESID 61 (L): CA 57.927 57.927 58.133 -0.206 RESID 61 (L): CB 41.239 41.239 42.146 -0.907 RESID 61 (L): H 8.687 8.687 8.155 0.532 RESID 62 (E): N 123.559 123.559 118.091 5.468 RESID 62 (E): HA 4.077 4.077 4.019 0.058 RESID 62 (E): C 179.190 179.190 176.944 2.246 RESID 62 (E): CA 59.308 59.308 58.239 1.069 RESID 62 (E): CB 28.857 28.857 29.743 -0.886 RESID 62 (E): H 8.303 8.303 8.236 0.067 RESID 63 (A): N 120.247 120.247 120.122 0.125 RESID 63 (A): HA 4.258 4.258 4.410 -0.152 RESID 63 (A): C 178.930 178.930 177.904 1.026 RESID 63 (A): CA 54.035 54.035 52.239 1.796 RESID 63 (A): CB 17.903 17.903 19.264 -1.361 RESID 63 (A): H 7.264 7.264 7.681 -0.417 RESID 64 (L): N 117.882 117.882 119.346 -1.464 RESID 64 (L): HA 4.501 4.501 4.554 -0.053 RESID 64 (L): C 177.475 177.475 177.015 0.460 RESID 64 (L): CA 53.929 53.929 53.981 -0.052 RESID 64 (L): CB 42.710 42.710 41.746 0.964 RESID 64 (L): H 7.214 7.214 7.659 -0.445 RESID 65 (K): N 117.238 117.238 121.181 -3.943 RESID 65 (K): HA 4.016 4.016 4.010 0.006 RESID 65 (K): C 175.742 175.742 176.892 -1.150 RESID 65 (K): CA 59.157 59.157 58.978 0.179 RESID 65 (K): CB 32.395 32.395 32.182 0.213 RESID 65 (K): H 6.972 6.972 8.515 -1.543 RESID 66 (A): N 123.105 123.105 119.671 3.434 RESID 66 (A): HA 4.198 4.198 4.404 -0.206 RESID 66 (A): C 177.322 177.322 176.713 0.609 RESID 66 (A): CA 53.609 53.609 51.879 1.730 RESID 66 (A): CB 18.409 18.409 18.445 -0.036 RESID 66 (A): H 8.442 8.442 7.816 0.626 RESID 67 (D): N 119.782 119.782 118.022 1.760 RESID 67 (D): HA 4.700 4.700 4.686 0.014 RESID 67 (D): C 176.206 176.206 174.581 1.625 RESID 67 (D): CA 53.116 53.116 53.595 -0.479 RESID 67 (D): CB 42.974 42.974 44.434 -1.460 RESID 67 (D): H 8.447 8.447 7.706 0.741 RESID 68 (A): N 128.893 128.893 125.928 2.965 RESID 68 (A): HA 3.867 3.867 4.277 -0.410 RESID 68 (A): C 180.524 180.524 179.424 1.100 RESID 68 (A): CA 55.476 55.476 54.009 1.467 RESID 68 (A): CB 19.226 19.226 19.819 -0.593 RESID 68 (A): H 9.029 9.029 8.497 0.532 RESID 69 (V): N 119.037 119.037 117.379 1.658 RESID 69 (V): HA 3.583 3.583 3.740 -0.157 RESID 69 (V): C 177.398 177.398 176.615 0.783 RESID 69 (V): CA 66.563 66.563 66.101 0.462 RESID 69 (V): CB 30.320 30.320 31.117 -0.797 RESID 69 (V): H 8.557 8.557 7.723 0.834 RESID 70 (A): N 123.436 123.436 120.298 3.138 RESID 70 (A): HA 3.816 3.816 4.160 -0.344 RESID 70 (A): C 180.426 180.426 178.023 2.403 RESID 70 (A): CA 55.556 55.556 54.238 1.318 RESID 70 (A): CB 19.095 19.095 18.157 0.938 RESID 70 (A): H 7.712 7.712 8.552 -0.840 RESID 71 (R): N 116.298 116.298 115.699 0.599 RESID 71 (R): HA 3.967 3.967 4.344 -0.377 RESID 71 (R): C 178.852 178.852 177.659 1.193 RESID 71 (R): CA 60.411 60.411 56.874 3.537 RESID 71 (R): CB 30.737 30.737 30.831 -0.094 RESID 71 (R): H 8.006 8.006 7.925 0.081 RESID 72 (L): N 122.591 122.591 121.237 1.354 RESID 72 (L): HA 4.123 4.123 4.416 -0.293 RESID 72 (L): C 178.295 178.295 177.631 0.664 RESID 72 (L): CA 58.526 58.526 57.089 1.437 RESID 72 (L): CB 41.697 41.697 41.710 -0.013 RESID 72 (L): H 7.542 7.542 7.336 0.206 RESID 73 (V): N 119.763 119.763 119.299 0.464 RESID 73 (V): HA 3.763 3.763 4.373 -0.610 RESID 73 (V): C 177.988 177.988 177.209 0.779 RESID 73 (V): CA 66.594 66.594 64.551 2.043 RESID 73 (V): CB 31.293 31.293 30.483 0.810 RESID 73 (V): H 8.282 8.282 8.633 -0.351 RESID 74 (A): N 121.123 121.123 122.370 -1.247 RESID 74 (A): HA 4.019 4.019 4.461 -0.442 RESID 74 (A): C 179.379 179.379 178.832 0.547 RESID 74 (A): CA 54.682 54.682 55.422 -0.740 RESID 74 (A): CB 18.052 18.052 18.992 -0.940 RESID 74 (A): H 8.389 8.389 7.453 0.936 RESID 75 (R): N 117.746 117.746 116.145 1.601 RESID 75 (R): HA 4.388 4.388 4.480 -0.092 RESID 75 (R): C 178.501 178.501 178.413 0.088 RESID 75 (R): CA 58.518 58.518 57.710 0.808 RESID 75 (R): CB 30.896 30.896 29.924 0.972 RESID 75 (R): H 8.060 8.060 7.824 0.236 RESID 76 (Q): N 116.893 116.893 120.685 -3.792 RESID 76 (Q): HA 3.936 3.936 4.062 -0.126 RESID 76 (Q): C 177.929 177.929 175.870 2.059 RESID 76 (Q): CA 58.122 58.122 58.418 -0.296 RESID 76 (Q): CB 28.429 28.429 28.950 -0.521 RESID 76 (Q): H 8.446 8.446 8.125 0.321 RESID 77 (W): N 115.089 115.089 118.488 -3.399 RESID 77 (W): HA 4.859 4.859 4.719 0.140 RESID 77 (W): C 175.976 175.976 178.093 -2.117 RESID 77 (W): CA 59.383 59.383 58.782 0.601 RESID 77 (W): CB 30.977 30.977 30.743 0.234 RESID 77 (W): H 8.239 8.239 7.780 0.459 RESID 78 (A): N 119.710 119.710 120.387 -0.677 RESID 78 (A): HA 4.813 4.813 4.186 0.627 RESID 78 (A): C 177.056 177.056 178.527 -1.471 RESID 78 (A): CA 51.042 51.042 53.890 -2.848 RESID 78 (A): CB 20.809 20.809 18.937 1.872 RESID 78 (A): H 7.568 7.568 7.671 -0.103 RESID 79 (G): N 107.532 107.532 106.530 1.002 RESID 79 (G): C 174.552 174.552 175.364 -0.812 RESID 79 (G): CA 46.759 46.759 45.434 1.325 RESID 79 (G): H 7.916 7.916 7.742 0.174 RESID 80 (V): N 120.012 120.012 115.186 4.826 RESID 80 (V): HA 3.936 3.936 4.009 -0.073 RESID 80 (V): C 175.293 175.293 175.706 -0.413 RESID 80 (V): CA 62.394 62.394 62.959 -0.565 RESID 80 (V): CB 32.028 32.028 32.384 -0.356 RESID 80 (V): H 7.596 7.596 7.563 0.033 RESID 81 (D): N 126.465 126.465 118.866 7.599 RESID 81 (D): HA 4.601 4.601 4.763 -0.162 RESID 81 (D): C 175.900 175.900 175.578 0.322 RESID 81 (D): CA 54.275 54.275 53.589 0.687 RESID 81 (D): CB 41.197 41.197 40.299 0.898 RESID 81 (D): H 8.430 8.430 8.451 -0.021 RESID 82 (S): N 115.688 115.688 113.032 2.656 RESID 82 (S): HA 4.527 4.527 4.192 0.335 RESID 82 (S): C 174.749 174.749 174.590 0.159 RESID 82 (S): CA 57.813 57.813 59.112 -1.300 RESID 82 (S): CB 64.274 64.274 62.386 1.888 RESID 82 (S): H 8.120 8.120 8.164 -0.044 RESID 83 (T): N 115.318 115.318 107.038 8.280 RESID 83 (T): HA 4.313 4.313 3.993 0.320 RESID 83 (T): C 174.525 174.525 175.286 -0.761 RESID 83 (T): CA 62.125 62.125 64.086 -1.961 RESID 83 (T): CB 69.400 69.400 68.946 0.454 RESID 83 (T): H 8.296 8.296 8.163 0.133 RESID 84 (E): N 122.674 122.674 121.094 1.580 RESID 84 (E): HA 4.223 4.223 4.472 -0.249 RESID 84 (E): C 175.704 175.704 175.032 0.672 RESID 84 (E): CA 56.278 56.278 55.212 1.066 RESID 84 (E): CB 30.509 30.509 30.497 0.012 RESID 84 (E): H 8.292 8.292 7.811 0.481 RESID 85 (D): N 123.022 123.022 119.764 3.258 RESID 85 (D): HA 4.831 4.831 4.937 -0.106 RESID 85 (D): CA 52.701 52.701 51.553 1.147 RESID 85 (D): CB 40.972 40.972 41.836 -0.864 RESID 85 (D): H 8.369 8.369 8.456 -0.087 RESID 86 (P): HA 4.387 4.387 4.535 -0.148 RESID 86 (P): C 176.488 176.488 175.372 1.116 RESID 86 (P): CA 63.408 63.408 62.800 0.608 RESID 86 (P): CB 32.010 32.010 30.160 1.850 RESID 87 (E): N 119.923 119.923 119.906 0.017 RESID 87 (E): HA 4.316 4.316 4.579 -0.263 RESID 87 (E): C 175.945 175.945 174.692 1.253 RESID 87 (E): CA 55.748 55.748 54.272 1.476 RESID 87 (E): CB 31.103 31.103 31.886 -0.783 RESID 87 (E): H 8.147 8.147 8.234 -0.087 RESID 88 (E): N 123.715 123.715 120.573 3.142 RESID 88 (E): HA 4.524 4.524 4.565 -0.041 RESID 88 (E): CA 54.394 54.394 54.394 0.000 RESID 88 (E): CB 29.796 29.796 30.006 -0.210 RESID 88 (E): H 8.535 8.535 8.577 -0.042 RESID 89 (P): HA 4.673 4.673 4.633 0.040 RESID 89 (P): CA 61.531 61.531 61.468 0.063 RESID 89 (P): CB 31.575 31.575 31.356 0.219 RESID 90 (P): HA 4.475 4.475 4.453 0.022 RESID 90 (P): C 178.075 178.075 176.270 1.805 RESID 90 (P): CA 64.211 64.211 64.305 -0.094 RESID 90 (P): CB 31.963 31.963 31.977 -0.014 RESID 91 (D): N 117.462 117.462 117.206 0.256 RESID 91 (D): HA 5.047 5.047 4.982 0.065 RESID 91 (D): C 177.630 177.630 177.176 0.454 RESID 91 (D): CA 54.012 54.012 53.150 0.862 RESID 91 (D): CB 40.281 40.281 40.567 -0.286 RESID 91 (D): H 8.698 8.698 8.149 0.549 RESID 92 (V): N 121.506 121.506 121.236 0.270 RESID 92 (V): HA 4.002 4.002 3.854 0.148 RESID 92 (V): C 175.925 175.925 176.067 -0.142 RESID 92 (V): CA 65.261 65.261 65.738 -0.477 RESID 92 (V): CB 32.046 32.046 32.029 0.017 RESID 92 (V): H 7.871 7.871 7.376 0.495 RESID 93 (S): N 116.700 116.700 113.728 2.972 RESID 93 (S): HA 3.991 3.991 4.471 -0.480 RESID 93 (S): C 177.348 177.348 176.028 1.320 RESID 93 (S): CA 62.476 62.476 60.380 2.096 RESID 93 (S): CB 61.943 61.943 63.515 -1.572 RESID 93 (S): H 9.011 9.011 8.295 0.716 RESID 94 (W): N 127.970 127.970 124.862 3.108 RESID 94 (W): HA 4.407 4.407 4.411 -0.004 RESID 94 (W): C 177.839 177.839 177.824 0.015 RESID 94 (W): CA 58.506 58.506 60.046 -1.540 RESID 94 (W): CB 29.988 29.988 28.570 1.418 RESID 94 (W): H 7.721 7.721 8.267 -0.546 RESID 95 (A): N 122.881 122.881 121.360 1.521 RESID 95 (A): HA 3.990 3.990 3.930 0.060 RESID 95 (A): C 180.183 180.183 179.871 0.312 RESID 95 (A): CA 55.911 55.911 55.182 0.729 RESID 95 (A): CB 18.651 18.651 18.103 0.548 RESID 95 (A): H 8.205 8.205 8.194 0.011 RESID 96 (V): N 117.023 117.023 117.996 -0.973 RESID 96 (V): HA 3.416 3.416 3.665 -0.249 RESID 96 (V): C 177.239 177.239 177.773 -0.534 RESID 96 (V): CA 67.338 67.338 66.193 1.145 RESID 96 (V): CB 31.671 31.671 31.284 0.387 RESID 96 (V): H 8.844 8.844 8.168 0.676 RESID 97 (A): N 122.999 122.999 120.091 2.908 RESID 97 (A): HA 3.727 3.727 3.887 -0.160 RESID 97 (A): C 178.285 178.285 179.341 -1.056 RESID 97 (A): CA 55.999 55.999 54.500 1.499 RESID 97 (A): CB 14.195 14.195 18.051 -3.856 RESID 97 (A): H 7.568 7.568 8.554 -0.986 RESID 98 (R): N 116.176 116.176 118.044 -1.868 RESID 98 (R): HA 4.066 4.066 4.376 -0.310 RESID 98 (R): C 180.142 180.142 179.058 1.084 RESID 98 (R): CA 60.281 60.281 57.957 2.324 RESID 98 (R): CB 30.211 30.211 30.187 0.024 RESID 98 (R): H 7.847 7.847 8.271 -0.424 RESID 99 (L): N 119.745 119.745 122.954 -3.209 RESID 99 (L): HA 4.033 4.033 4.335 -0.302 RESID 99 (L): C 178.949 178.949 178.634 0.315 RESID 99 (L): CA 58.336 58.336 58.074 0.262 RESID 99 (L): CB 41.822 41.822 42.185 -0.364 RESID 99 (L): H 8.458 8.458 8.555 -0.097 RESID 100 (Y): N 117.730 117.730 117.459 0.271 RESID 100 (Y): HA 3.868 3.868 4.181 -0.313 RESID 100 (Y): C 178.607 178.607 177.927 0.680 RESID 100 (Y): CA 63.505 63.505 61.392 2.113 RESID 100 (Y): CB 38.070 38.070 37.691 0.379 RESID 100 (Y): H 8.941 8.941 9.012 -0.071 RESID 101 (H): N 119.797 119.797 117.837 1.960 RESID 101 (H): HA 4.523 4.523 4.429 0.094 RESID 101 (H): C 176.559 176.559 176.129 0.430 RESID 101 (H): CA 61.166 61.166 58.792 2.373 RESID 101 (H): CB 31.451 31.451 29.527 1.924 RESID 101 (H): H 8.610 8.610 7.865 0.745 RESID 102 (L): N 118.531 118.531 117.715 0.816 RESID 102 (L): HA 3.805 3.805 3.992 -0.187 RESID 102 (L): C 179.429 179.429 178.635 0.794 RESID 102 (L): CA 57.882 57.882 56.399 1.483 RESID 102 (L): CB 42.020 42.020 42.155 -0.135 RESID 102 (L): H 7.335 7.335 7.959 -0.624 RESID 103 (L): N 117.525 117.525 120.572 -3.047 RESID 103 (L): HA 3.739 3.739 3.885 -0.146 RESID 103 (L): C 178.774 178.774 178.050 0.724 RESID 103 (L): CA 58.110 58.110 57.527 0.583 RESID 103 (L): CB 42.030 42.030 41.005 1.025 RESID 103 (L): H 8.465 8.465 7.862 0.603 RESID 104 (A): N 122.967 122.967 120.054 2.913 RESID 104 (A): HA 4.440 4.440 4.632 -0.192 RESID 104 (A): C 182.971 182.971 178.636 4.335 RESID 104 (A): CA 54.971 54.971 53.636 1.335 RESID 104 (A): CB 17.514 17.514 18.683 -1.169 RESID 104 (A): H 8.590 8.590 7.706 0.884 RESID 105 (E): N 122.966 122.966 117.637 5.329 RESID 105 (E): HA 4.002 4.002 4.297 -0.295 RESID 105 (E): C 178.604 178.604 176.801 1.803 RESID 105 (E): CA 59.395 59.395 57.712 1.683 RESID 105 (E): CB 29.794 29.794 29.969 -0.175 RESID 105 (E): H 8.438 8.438 8.035 0.403 RESID 106 (E): N 115.233 115.233 115.606 -0.373 RESID 106 (E): HA 4.405 4.405 4.371 0.034 RESID 106 (E): C 174.792 174.792 176.445 -1.653 RESID 106 (E): CA 55.097 55.097 55.849 -0.752 RESID 106 (E): CB 28.976 28.976 29.230 -0.254 RESID 106 (E): H 7.407 7.407 8.015 -0.608 RESID 107 (K): N 113.470 113.470 114.538 -1.068 RESID 107 (K): HA 4.061 4.061 3.992 0.069 RESID 107 (K): C 176.354 176.354 175.982 0.372 RESID 107 (K): CA 57.158 57.158 57.026 0.132 RESID 107 (K): CB 28.274 28.274 29.129 -0.855 RESID 107 (K): H 8.007 8.007 7.876 0.131 RESID 108 (L): N 116.464 116.464 116.576 -0.112 RESID 108 (L): HA 4.365 4.365 4.370 -0.005 RESID 108 (L): C 175.618 175.618 176.171 -0.553 RESID 108 (L): CA 55.105 55.105 55.299 -0.194 RESID 108 (L): CB 42.410 42.410 43.514 -1.104 RESID 108 (L): H 8.486 8.486 8.336 0.150 RESID 109 (C): N 112.678 112.678 114.575 -1.897 RESID 109 (C): HA 4.996 4.996 5.012 -0.016 RESID 109 (C): CA 54.523 54.523 55.152 -0.629 RESID 109 (C): CB 28.860 28.860 29.472 -0.612 RESID 109 (C): H 7.456 7.456 7.458 -0.002 RESID 110 (P): HA 4.560 4.560 4.560 -0.000 RESID 110 (P): C 177.619 177.619 177.832 -0.213 RESID 110 (P): CA 62.725 62.725 62.707 0.018 RESID 110 (P): CB 32.413 32.413 32.686 -0.273 RESID 111 (A): N 126.794 126.794 125.494 1.300 RESID 111 (A): HA 3.971 3.971 3.983 -0.012 RESID 111 (A): C 179.200 179.200 179.346 -0.146 RESID 111 (A): CA 55.301 55.301 54.728 0.573 RESID 111 (A): CB 17.909 17.909 18.113 -0.204 RESID 111 (A): H 8.966 8.966 8.650 0.316 RESID 112 (S): N 111.548 111.548 114.259 -2.711 RESID 112 (S): HA 4.265 4.265 4.204 0.061 RESID 112 (S): C 176.764 176.764 176.766 -0.002 RESID 112 (S): CA 60.887 60.887 60.815 0.072 RESID 112 (S): CB 61.877 61.877 62.788 -0.912 RESID 112 (S): H 8.382 8.382 8.238 0.144 RESID 113 (L): N 120.782 120.782 122.122 -1.340 RESID 113 (L): HA 4.196 4.196 4.040 0.156 RESID 113 (L): C 179.317 179.317 178.664 0.653 RESID 113 (L): CA 57.368 57.368 57.192 0.176 RESID 113 (L): CB 42.376 42.376 41.447 0.929 RESID 113 (L): H 7.447 7.447 8.210 -0.763 RESID 114 (R): N 119.705 119.705 119.761 -0.056 RESID 114 (R): HA 4.075 4.075 3.918 0.157 RESID 114 (R): C 177.762 177.762 178.036 -0.274 RESID 114 (R): CA 59.708 59.708 59.411 0.297 RESID 114 (R): CB 27.948 27.948 29.992 -2.044 RESID 114 (R): H 7.196 7.196 7.647 -0.452 RESID 115 (D): N 121.346 121.346 119.397 1.949 RESID 115 (D): HA 4.833 4.833 4.937 -0.104 RESID 115 (D): C 178.631 178.631 178.497 0.134 RESID 115 (D): CA 58.149 58.149 57.071 1.078 RESID 115 (D): CB 39.862 39.862 40.041 -0.179 RESID 115 (D): H 7.857 7.857 7.906 -0.049 RESID 116 (V): N 118.999 118.999 120.483 -1.484 RESID 116 (V): HA 3.805 3.805 3.854 -0.049 RESID 116 (V): C 178.229 178.229 178.285 -0.056 RESID 116 (V): CA 66.186 66.186 66.220 -0.034 RESID 116 (V): CB 32.101 32.101 31.520 0.581 RESID 116 (V): H 8.106 8.106 8.273 -0.167 RESID 117 (A): N 121.897 121.897 121.497 0.400 RESID 117 (A): HA 3.823 3.823 3.983 -0.160 RESID 117 (A): C 181.836 181.836 178.860 2.976 RESID 117 (A): CA 55.590 55.590 54.575 1.015 RESID 117 (A): CB 18.080 18.080 18.071 0.009 RESID 117 (A): H 8.166 8.166 7.940 0.226 RESID 118 (Y): N 119.200 119.200 118.367 0.833 RESID 118 (Y): HA 3.993 3.993 4.174 -0.181 RESID 118 (Y): C 178.365 178.365 178.432 -0.067 RESID 118 (Y): CA 65.149 65.149 60.152 4.997 RESID 118 (Y): CB 38.308 38.308 38.209 0.099 RESID 118 (Y): H 8.753 8.753 7.442 1.311 RESID 119 (Q): N 120.500 120.500 118.669 1.831 RESID 119 (Q): HA 3.979 3.979 3.883 0.096 RESID 119 (Q): C 179.265 179.265 178.354 0.911 RESID 119 (Q): CA 60.011 60.011 59.759 0.252 RESID 119 (Q): CB 28.352 28.352 28.516 -0.164 RESID 119 (Q): H 8.767 8.767 8.924 -0.157 RESID 120 (E): N 119.710 119.710 117.677 2.033 RESID 120 (E): HA 4.239 4.239 4.049 0.190 RESID 120 (E): C 179.361 179.361 178.100 1.261 RESID 120 (E): CA 58.524 58.524 58.536 -0.012 RESID 120 (E): CB 29.108 29.108 29.201 -0.093 RESID 120 (E): H 8.468 8.468 7.959 0.509 RESID 121 (A): N 124.916 124.916 122.126 2.790 RESID 121 (A): HA 4.270 4.270 4.293 -0.023 RESID 121 (A): C 178.468 178.468 178.901 -0.433 RESID 121 (A): CA 54.939 54.939 54.601 0.338 RESID 121 (A): CB 16.919 16.919 18.992 -2.073 RESID 121 (A): H 7.858 7.858 7.941 -0.083 RESID 122 (V): N 119.263 119.263 118.621 0.642 RESID 122 (V): HA 3.269 3.269 3.754 -0.485 RESID 122 (V): C 178.487 178.487 177.285 1.202 RESID 122 (V): CA 67.130 67.130 64.988 2.142 RESID 122 (V): CB 31.467 31.467 30.974 0.493 RESID 122 (V): H 8.480 8.480 8.042 0.438 RESID 123 (R): N 121.580 121.580 119.212 2.368 RESID 123 (R): HA 3.949 3.949 4.229 -0.280 RESID 123 (R): C 179.253 179.253 178.352 0.901 RESID 123 (R): CA 60.050 60.050 58.823 1.227 RESID 123 (R): CB 30.044 30.044 29.006 1.038 RESID 123 (R): H 8.315 8.315 8.590 -0.275 RESID 124 (T): N 117.270 117.270 115.736 1.534 RESID 124 (T): HA 3.842 3.842 4.221 -0.379 RESID 124 (T): C 177.007 177.007 176.218 0.789 RESID 124 (T): CA 67.265 67.265 65.197 2.068 RESID 124 (T): CB 68.514 68.514 68.719 -0.205 RESID 124 (T): H 8.245 8.245 7.510 0.736 RESID 125 (L): N 122.795 122.795 121.422 1.373 RESID 125 (L): HA 3.963 3.963 4.307 -0.344 RESID 125 (L): C 179.697 179.697 178.792 0.905 RESID 125 (L): CA 61.502 61.502 57.211 4.292 RESID 125 (L): CB 41.388 41.388 41.492 -0.104 RESID 125 (L): H 8.559 8.559 7.895 0.664 RESID 126 (S): N 114.738 114.738 114.979 -0.241 RESID 126 (S): HA 4.279 4.279 4.227 0.052 RESID 126 (S): C 178.291 178.291 176.240 2.051 RESID 126 (S): CA 61.747 61.747 61.065 0.682 RESID 126 (S): CB 62.745 62.745 62.702 0.043 RESID 126 (S): H 8.730 8.730 8.335 0.395 RESID 127 (S): N 117.148 117.148 116.250 0.898 RESID 127 (S): HA 4.319 4.319 4.269 0.050 RESID 127 (S): C 174.474 174.474 176.152 -1.678 RESID 127 (S): CA 61.392 61.392 60.580 0.812 RESID 127 (S): CB 63.190 63.190 63.261 -0.071 RESID 127 (S): H 8.018 8.018 7.955 0.063 RESID 128 (R): N 116.741 116.741 117.972 -1.231 RESID 128 (R): HA 4.769 4.769 4.464 0.305 RESID 128 (R): C 174.919 174.919 175.879 -0.960 RESID 128 (R): CA 54.534 54.534 56.324 -1.790 RESID 128 (R): CB 30.715 30.715 30.767 -0.052 RESID 128 (R): H 7.086 7.086 7.461 -0.375 RESID 129 (D): N 120.967 120.967 118.592 2.375 RESID 129 (D): HA 4.338 4.338 4.307 0.031 RESID 129 (D): C 175.052 175.052 175.435 -0.383 RESID 129 (D): CA 55.105 55.105 55.681 -0.576 RESID 129 (D): CB 39.381 39.381 39.136 0.245 RESID 129 (D): H 8.020 8.020 7.762 0.258 RESID 130 (D): N 117.331 117.331 118.364 -1.033 RESID 130 (D): HA 4.494 4.494 4.354 0.140 RESID 130 (D): C 178.975 178.975 176.545 2.430 RESID 130 (D): CA 55.234 55.234 54.541 0.693 RESID 130 (D): CB 45.115 45.115 41.779 3.336 RESID 130 (D): H 7.825 7.825 8.242 -0.417 RESID 131 (H): N 127.457 127.457 115.643 11.814 RESID 131 (H): HA 4.625 4.625 4.546 0.078 RESID 131 (H): C 176.258 176.258 174.731 1.527 RESID 131 (H): CA 58.290 58.290 56.955 1.335 RESID 131 (H): CB 29.040 29.040 30.109 -1.069 RESID 131 (H): H 9.221 9.221 7.968 1.253 RESID 132 (R): N 120.735 120.735 118.700 2.035 RESID 132 (R): HA 4.618 4.618 4.562 0.056 RESID 132 (R): C 175.687 175.687 176.950 -1.263 RESID 132 (R): CA 55.707 55.707 55.666 0.041 RESID 132 (R): CB 29.267 29.267 30.349 -1.083 RESID 132 (R): H 9.479 9.479 7.880 1.599 RESID 133 (L): N 120.131 120.131 122.747 -2.616 RESID 133 (L): HA 3.675 3.675 3.928 -0.253 RESID 133 (L): C 177.272 177.272 178.424 -1.152 RESID 133 (L): CA 58.704 58.704 58.635 0.069 RESID 133 (L): CB 42.026 42.026 40.934 1.091 RESID 133 (L): H 7.660 7.660 7.827 -0.167 RESID 134 (G): N 105.830 105.830 105.644 0.186 RESID 134 (G): C 176.033 176.033 175.883 0.150 RESID 134 (G): CA 47.300 47.300 47.423 -0.123 RESID 134 (G): H 8.645 8.645 8.789 -0.144 RESID 135 (E): N 123.418 123.418 119.201 4.217 RESID 135 (E): HA 4.162 4.162 4.052 0.110 RESID 135 (E): C 179.586 179.586 177.733 1.853 RESID 135 (E): CA 59.062 59.062 58.562 0.500 RESID 135 (E): CB 29.711 29.711 29.521 0.190 RESID 135 (E): H 7.631 7.631 7.781 -0.150 RESID 136 (L): N 122.139 122.139 120.659 1.480 RESID 136 (L): HA 3.695 3.695 3.958 -0.263 RESID 136 (L): C 177.748 177.748 178.336 -0.588 RESID 136 (L): CA 57.835 57.835 57.337 0.498 RESID 136 (L): CB 39.188 39.188 41.105 -1.917 RESID 136 (L): H 7.799 7.799 7.992 -0.193 RESID 137 (Q): N 118.421 118.421 116.123 2.298 RESID 137 (Q): HA 3.669 3.669 3.778 -0.109 RESID 137 (Q): C 178.731 178.731 177.735 0.996 RESID 137 (Q): CA 60.022 60.022 57.657 2.365 RESID 137 (Q): CB 28.433 28.433 27.582 0.851 RESID 137 (Q): H 9.050 9.050 8.080 0.970 RESID 138 (D): N 119.712 119.712 118.680 1.032 RESID 138 (D): HA 4.324 4.324 4.487 -0.163 RESID 138 (D): C 177.749 177.749 177.698 0.051 RESID 138 (D): CA 57.530 57.530 56.147 1.383 RESID 138 (D): CB 40.716 40.716 41.245 -0.529 RESID 138 (D): H 7.968 7.968 7.485 0.483 RESID 139 (E): N 122.678 122.678 121.916 0.762 RESID 139 (E): HA 3.955 3.955 4.004 -0.049 RESID 139 (E): C 177.616 177.616 177.980 -0.364 RESID 139 (E): CA 59.675 59.675 59.742 -0.067 RESID 139 (E): CB 31.055 31.055 29.838 1.217 RESID 139 (E): H 7.933 7.933 7.782 0.151 RESID 140 (A): N 120.408 120.408 120.335 0.073 RESID 140 (A): HA 2.521 2.521 2.540 -0.019 RESID 140 (A): C 179.032 179.032 179.147 -0.115 RESID 140 (A): CA 54.548 54.548 54.432 0.116 RESID 140 (A): CB 18.714 18.714 17.327 1.387 RESID 140 (A): H 8.873 8.873 7.821 1.052 RESID 141 (R): N 117.305 117.305 117.501 -0.196 RESID 141 (R): HA 3.742 3.742 3.999 -0.257 RESID 141 (R): C 179.049 179.049 178.740 0.309 RESID 141 (R): CA 59.292 59.292 58.671 0.621 RESID 141 (R): CB 29.943 29.943 30.028 -0.085 RESID 141 (R): H 8.019 8.019 7.755 0.264 RESID 142 (N): N 116.961 116.961 117.170 -0.209 RESID 142 (N): HA 4.336 4.336 4.441 -0.105 RESID 142 (N): C 177.219 177.219 176.825 0.394 RESID 142 (N): CA 56.168 56.168 55.549 0.619 RESID 142 (N): CB 39.222 39.222 38.210 1.012 RESID 142 (N): H 7.723 7.723 8.367 -0.644 RESID 143 (R): N 116.318 116.318 118.510 -2.192 RESID 143 (R): HA 4.001 4.001 4.360 -0.359 RESID 143 (R): C 177.773 177.773 178.176 -0.403 RESID 143 (R): CA 57.554 57.554 56.985 0.569 RESID 143 (R): CB 31.080 31.080 30.294 0.786 RESID 143 (R): H 8.141 8.141 8.263 -0.122 RESID 144 (C): N 112.833 112.833 116.755 -3.922 RESID 144 (C): HA 4.313 4.313 4.375 -0.062 RESID 144 (C): C 175.801 175.801 175.914 -0.113 RESID 144 (C): CA 59.159 59.159 61.944 -2.785 RESID 144 (C): CB 28.555 28.555 28.113 0.442 RESID 144 (C): H 8.025 8.025 8.116 -0.091 RESID 145 (G): N 107.562 107.562 107.833 -0.271 RESID 145 (G): C 174.284 174.284 173.021 1.263 RESID 145 (G): CA 46.023 46.023 45.013 1.010 RESID 145 (G): H 7.594 7.594 7.817 -0.223 RESID 146 (W): N 117.830 117.830 120.516 -2.686 RESID 146 (W): HA 4.716 4.716 4.984 -0.268 RESID 146 (W): C 175.221 175.221 174.128 1.093 RESID 146 (W): CA 55.637 55.637 54.484 1.153 RESID 146 (W): CB 29.723 29.723 29.886 -0.163 RESID 146 (W): H 7.402 7.402 7.565 -0.163 RESID 147 (D): N 119.226 119.226 121.434 -2.208 RESID 147 (D): HA 4.523 4.523 4.715 -0.192 RESID 147 (D): C 175.947 175.947 176.042 -0.095 RESID 147 (D): CA 54.157 54.157 53.300 0.857 RESID 147 (D): CB 40.484 40.484 40.605 -0.121 RESID 147 (D): H 8.595 8.595 8.627 -0.032 RESID 148 (I): N 121.747 121.747 120.560 1.187 RESID 148 (I): HA 3.683 3.683 3.354 0.329 RESID 148 (I): C 175.837 175.837 176.545 -0.708 RESID 148 (I): CA 61.348 61.348 62.318 -0.970 RESID 148 (I): CB 38.323 38.323 37.048 1.275 RESID 148 (I): H 7.697 7.697 7.123 0.574 RESID 149 (A): N 125.370 125.370 119.148 6.222 RESID 149 (A): HA 4.274 4.274 4.047 0.227 RESID 149 (A): C 177.665 177.665 177.909 -0.244 RESID 149 (A): CA 52.402 52.402 53.638 -1.236 RESID 149 (A): CB 19.439 19.439 18.919 0.519 RESID 149 (A): H 8.122 8.122 7.998 0.124 RESID 150 (G): N 107.255 107.255 104.281 2.974 RESID 150 (G): C 173.228 173.228 173.680 -0.452 RESID 150 (G): CA 44.969 44.969 44.331 0.638 RESID 150 (G): H 7.981 7.981 7.474 0.507 RESID 151 (D): N 121.130 121.130 121.113 0.017 RESID 151 (D): HA 4.789 4.789 4.612 0.177 RESID 151 (D): CA 52.113 52.113 53.789 -1.676 RESID 151 (D): CB 41.415 41.415 40.983 0.432 RESID 151 (D): H 8.130 8.130 7.860 0.270 RESID 152 (P): HA 4.353 4.353 4.400 -0.047 RESID 152 (P): C 177.633 177.633 176.984 0.649 RESID 152 (P): CA 63.980 63.980 63.366 0.614 RESID 152 (P): CB 31.921 31.921 31.853 0.068 RESID 153 (G): N 108.092 108.092 106.683 1.409 RESID 153 (G): C 174.336 174.336 174.787 -0.451 RESID 153 (G): CA 45.403 45.403 45.186 0.217 RESID 153 (G): H 8.498 8.498 7.896 0.602 RESID 154 (S): N 115.423 115.423 114.792 0.631 RESID 154 (S): HA 4.420 4.420 4.683 -0.263 RESID 154 (S): C 174.223 174.223 174.214 0.009 RESID 154 (S): CA 58.449 58.449 57.763 0.686 RESID 154 (S): CB 63.971 63.971 63.328 0.644 RESID 154 (S): H 7.939 7.939 7.682 0.257 RESID 155 (I): N 122.386 122.386 121.802 0.584 RESID 155 (I): HA 4.156 4.156 4.516 -0.360 RESID 155 (I): C 175.269 175.269 175.590 -0.321 RESID 155 (I): CA 61.377 61.377 59.759 1.618 RESID 155 (I): CB 38.498 38.498 40.111 -1.613 RESID 155 (I): H 7.971 7.971 7.375 0.596 N HA C CA CB H RESID 2 (A): -0.555 -0.351 0.435 0.760 0.249 -0.112 RESID 3 (C): -3.229 0.000 1.099 0.046 0.554 -0.380 RESID 4 (T): 0.812 -0.051 0.434 -0.368 -0.829 0.798 RESID 5 (G): -1.896 ----- ----- -0.835 ----- -0.380 RESID 6 (P): ----- -0.296 -0.072 0.840 -1.146 ----- RESID 7 (S): 5.308 0.105 -1.401 -0.095 1.285 0.368 RESID 8 (L): -2.133 -0.141 ----- -0.297 -1.601 0.955 RESID 9 (P): ----- -0.371 1.079 0.578 -0.425 ----- RESID 10 (S): -1.166 0.073 -0.177 0.329 -0.251 -0.436 RESID 11 (A): 3.690 -0.136 -0.404 0.519 -0.644 0.487 RESID 12 (F): -2.127 -0.151 1.068 1.295 -0.264 -0.419 RESID 13 (D): -0.463 -0.155 0.839 0.210 -0.539 -0.605 RESID 14 (I): 4.769 -0.230 2.255 2.123 -0.718 0.427 RESID 15 (L): -0.711 -0.225 -0.437 0.170 -0.155 0.587 RESID 16 (G): -2.111 ----- 0.448 0.386 ----- 0.358 RESID 17 (A): 0.242 -0.257 1.146 0.762 0.325 0.302 RESID 18 (A): -1.426 -0.305 1.763 1.505 -1.740 -0.396 RESID 19 (G): -1.713 ----- -0.160 -1.609 ----- -0.028 RESID 20 (Q): -2.439 -0.044 0.279 0.618 0.457 -0.089 RESID 21 (D): 0.612 0.037 1.044 0.701 0.532 -0.120 RESID 22 (K): 2.179 0.041 0.195 -1.356 -1.058 0.072 RESID 23 (L): -0.720 -0.065 0.188 1.022 0.251 0.410 RESID 24 (L): 0.874 0.271 0.656 0.097 0.449 1.144 RESID 25 (Y): 2.083 0.304 0.589 0.125 -0.254 -0.829 RESID 26 (L): 2.149 0.927 -0.925 0.269 0.981 1.304 RESID 27 (K): 1.259 -0.119 -2.215 0.504 0.107 0.418 RESID 28 (H): -1.588 0.042 0.992 -0.195 0.574 -1.186 RESID 29 (K): 1.999 -0.471 0.500 1.358 1.341 0.530 RESID 30 (L): -5.696 0.170 -1.466 -0.755 0.229 0.519 RESID 31 (K): 1.209 -0.311 -0.922 -1.542 -0.340 -0.717 RESID 32 (T): -0.886 -0.158 ----- -0.232 -0.090 -0.181 RESID 33 (P): ----- -0.293 0.068 0.878 -0.028 ----- RESID 34 (R): 0.938 0.068 ----- -0.189 2.723 0.057 RESID 35 (P): ----- -0.102 0.710 0.265 1.139 ----- RESID 36 (G): -2.451 ----- 0.150 0.858 ----- 0.275 RESID 37 (C): -1.425 0.081 0.052 -1.240 -0.972 -0.118 RESID 38 (Q): -0.628 -0.207 -0.056 1.762 -1.230 0.177 RESID 39 (G): 0.857 ----- -0.443 -0.748 ----- 0.167 RESID 40 (Q): -0.528 -0.219 -0.777 0.012 -0.105 0.085 RESID 41 (D): -0.602 0.079 0.620 -0.893 -0.909 -0.087 RESID 42 (L): 5.350 -0.035 -1.068 -0.119 -0.591 0.496 RESID 43 (L): -1.088 0.422 -0.158 0.458 -0.804 0.388 RESID 44 (H): 0.642 -0.187 -0.886 2.701 -0.512 0.332 RESID 45 (A): -0.538 -0.275 0.384 1.389 -1.453 -0.569 RESID 46 (M): -0.227 -0.147 0.636 2.819 2.143 0.668 RESID 47 (V): 0.941 -0.277 0.289 2.361 -0.835 0.620 RESID 48 (L): -1.756 -0.087 0.448 0.486 0.806 0.270 RESID 49 (L): -0.492 -0.121 2.538 0.441 0.099 0.222 RESID 50 (K): 4.348 0.053 0.083 -2.453 -0.760 0.021 RESID 51 (L): 5.466 -0.120 -1.106 -0.024 0.647 0.301 RESID 52 (G): 2.597 ----- 1.229 1.063 ----- -0.330 RESID 53 (Q): 3.983 -0.069 0.242 0.019 -1.396 0.317 RESID 54 (E): -2.025 -0.310 1.263 1.624 0.938 -0.842 RESID 55 (T): 0.660 -0.090 -0.263 0.413 -0.272 0.063 RESID 56 (E): 2.347 -0.309 1.708 1.172 0.086 1.081 RESID 57 (A): -0.898 0.144 -0.328 0.387 0.592 0.763 RESID 58 (R): 0.384 -0.192 0.633 1.436 -0.033 0.221 RESID 59 (I): -0.634 0.102 1.441 0.280 0.539 -0.269 RESID 60 (S): 2.447 0.139 -0.212 0.841 -0.233 -0.245 RESID 61 (L): -2.312 -0.040 1.446 -0.206 -0.907 0.532 RESID 62 (E): 5.468 0.058 2.246 1.069 -0.886 0.067 RESID 63 (A): 0.125 -0.152 1.026 1.796 -1.361 -0.417 RESID 64 (L): -1.464 -0.053 0.460 -0.052 0.964 -0.445 RESID 65 (K): -3.943 0.006 -1.150 0.179 0.213 -1.543 RESID 66 (A): 3.434 -0.206 0.609 1.730 -0.036 0.626 RESID 67 (D): 1.760 0.014 1.625 -0.479 -1.460 0.741 RESID 68 (A): 2.965 -0.410 1.100 1.467 -0.593 0.532 RESID 69 (V): 1.658 -0.157 0.783 0.462 -0.797 0.834 RESID 70 (A): 3.138 -0.344 2.403 1.318 0.938 -0.840 RESID 71 (R): 0.599 -0.377 1.193 3.537 -0.094 0.081 RESID 72 (L): 1.354 -0.293 0.664 1.437 -0.013 0.206 RESID 73 (V): 0.464 -0.610 0.779 2.043 0.810 -0.351 RESID 74 (A): -1.247 -0.442 0.547 -0.740 -0.940 0.936 RESID 75 (R): 1.601 -0.092 0.088 0.808 0.972 0.236 RESID 76 (Q): -3.792 -0.126 2.059 -0.296 -0.521 0.321 RESID 77 (W): -3.399 0.140 -2.117 0.601 0.234 0.459 RESID 78 (A): -0.677 0.627 -1.471 -2.848 1.872 -0.103 RESID 79 (G): 1.002 ----- -0.812 1.325 ----- 0.174 RESID 80 (V): 4.826 -0.073 -0.413 -0.565 -0.356 0.033 RESID 81 (D): 7.599 -0.162 0.322 0.687 0.898 -0.021 RESID 82 (S): 2.656 0.335 0.159 -1.300 1.888 -0.044 RESID 83 (T): 8.280 0.320 -0.761 -1.961 0.454 0.133 RESID 84 (E): 1.580 -0.249 0.672 1.066 0.012 0.481 RESID 85 (D): 3.258 -0.106 ----- 1.147 -0.864 -0.087 RESID 86 (P): ----- -0.148 1.116 0.608 1.850 ----- RESID 87 (E): 0.017 -0.263 1.253 1.476 -0.783 -0.087 RESID 88 (E): 3.142 -0.041 ----- 0.000 -0.210 -0.042 RESID 89 (P): ----- 0.040 ----- 0.063 0.219 ----- RESID 90 (P): ----- 0.022 1.805 -0.094 -0.014 ----- RESID 91 (D): 0.256 0.065 0.454 0.862 -0.286 0.549 RESID 92 (V): 0.270 0.148 -0.142 -0.477 0.017 0.495 RESID 93 (S): 2.972 -0.480 1.320 2.096 -1.572 0.716 RESID 94 (W): 3.108 -0.004 0.015 -1.540 1.418 -0.546 RESID 95 (A): 1.521 0.060 0.312 0.729 0.548 0.011 RESID 96 (V): -0.973 -0.249 -0.534 1.145 0.387 0.676 RESID 97 (A): 2.908 -0.160 -1.056 1.499 -3.856 -0.986 RESID 98 (R): -1.868 -0.310 1.084 2.324 0.024 -0.424 RESID 99 (L): -3.209 -0.302 0.315 0.262 -0.364 -0.097 RESID 100 (Y): 0.271 -0.313 0.680 2.113 0.379 -0.071 RESID 101 (H): 1.960 0.094 0.430 2.373 1.924 0.745 RESID 102 (L): 0.816 -0.187 0.794 1.483 -0.135 -0.624 RESID 103 (L): -3.047 -0.146 0.724 0.583 1.025 0.603 RESID 104 (A): 2.913 -0.192 4.335 1.335 -1.169 0.884 RESID 105 (E): 5.329 -0.295 1.803 1.683 -0.175 0.403 RESID 106 (E): -0.373 0.034 -1.653 -0.752 -0.254 -0.608 RESID 107 (K): -1.068 0.069 0.372 0.132 -0.855 0.131 RESID 108 (L): -0.112 -0.005 -0.553 -0.194 -1.104 0.150 RESID 109 (C): -1.897 -0.016 ----- -0.629 -0.612 -0.002 RESID 110 (P): ----- -0.000 -0.213 0.018 -0.273 ----- RESID 111 (A): 1.300 -0.012 -0.146 0.573 -0.204 0.316 RESID 112 (S): -2.711 0.061 -0.002 0.072 -0.912 0.144 RESID 113 (L): -1.340 0.156 0.653 0.176 0.929 -0.763 RESID 114 (R): -0.056 0.157 -0.274 0.297 -2.044 -0.452 RESID 115 (D): 1.949 -0.104 0.134 1.078 -0.179 -0.049 RESID 116 (V): -1.484 -0.049 -0.056 -0.034 0.581 -0.167 RESID 117 (A): 0.400 -0.160 2.976 1.015 0.009 0.226 RESID 118 (Y): 0.833 -0.181 -0.067 4.997 0.099 1.311 RESID 119 (Q): 1.831 0.096 0.911 0.252 -0.164 -0.157 RESID 120 (E): 2.033 0.190 1.261 -0.012 -0.093 0.509 RESID 121 (A): 2.790 -0.023 -0.433 0.338 -2.073 -0.083 RESID 122 (V): 0.642 -0.485 1.202 2.142 0.493 0.438 RESID 123 (R): 2.368 -0.280 0.901 1.227 1.038 -0.275 RESID 124 (T): 1.534 -0.379 0.789 2.068 -0.205 0.736 RESID 125 (L): 1.373 -0.344 0.905 4.292 -0.104 0.664 RESID 126 (S): -0.241 0.052 2.051 0.682 0.043 0.395 RESID 127 (S): 0.898 0.050 -1.678 0.812 -0.071 0.063 RESID 128 (R): -1.231 0.305 -0.960 -1.790 -0.052 -0.375 RESID 129 (D): 2.375 0.031 -0.383 -0.576 0.245 0.258 RESID 130 (D): -1.033 0.140 2.430 0.693 3.336 -0.417 RESID 131 (H): 11.814 0.078 1.527 1.335 -1.069 1.253 RESID 132 (R): 2.035 0.056 -1.263 0.041 -1.083 1.599 RESID 133 (L): -2.616 -0.253 -1.152 0.069 1.091 -0.167 RESID 134 (G): 0.186 ----- 0.150 -0.123 ----- -0.144 RESID 135 (E): 4.217 0.110 1.853 0.500 0.190 -0.150 RESID 136 (L): 1.480 -0.263 -0.588 0.498 -1.917 -0.193 RESID 137 (Q): 2.298 -0.109 0.996 2.365 0.851 0.970 RESID 138 (D): 1.032 -0.163 0.051 1.383 -0.529 0.483 RESID 139 (E): 0.762 -0.049 -0.364 -0.067 1.217 0.151 RESID 140 (A): 0.073 -0.019 -0.115 0.116 1.387 1.052 RESID 141 (R): -0.196 -0.257 0.309 0.621 -0.085 0.264 RESID 142 (N): -0.209 -0.105 0.394 0.619 1.012 -0.644 RESID 143 (R): -2.192 -0.359 -0.403 0.569 0.786 -0.122 RESID 144 (C): -3.922 -0.062 -0.113 -2.785 0.442 -0.091 RESID 145 (G): -0.271 ----- 1.263 1.010 ----- -0.223 RESID 146 (W): -2.686 -0.268 1.093 1.153 -0.163 -0.163 RESID 147 (D): -2.208 -0.192 -0.095 0.857 -0.121 -0.032 RESID 148 (I): 1.187 0.329 -0.708 -0.970 1.275 0.574 RESID 149 (A): 6.222 0.227 -0.244 -1.236 0.519 0.124 RESID 150 (G): 2.974 ----- -0.452 0.638 ----- 0.507 RESID 151 (D): 0.017 0.177 ----- -1.676 0.432 0.270 RESID 152 (P): ----- -0.047 0.649 0.614 0.068 ----- RESID 153 (G): 1.409 ----- -0.451 0.217 ----- 0.602 RESID 154 (S): 0.631 -0.263 0.009 0.686 0.644 0.257 RESID 155 (I): 0.584 -0.360 -0.321 1.618 -1.613 0.596 DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 146 Average Difference: -0.679 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 166 Average Difference: 0.061 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 146 Average Difference: -0.345 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 155 Average Difference: -0.511 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 144 Average Difference: -0.004 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 146 Average Difference: -0.139 +/- 0.518 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 122.542 0.036 RESID 1 (M): HA 4.438 4.438 4.145 0.293 RESID 1 (M): C 175.498 175.498 174.337 1.161 RESID 1 (M): CA 55.209 55.209 55.391 -0.182 RESID 1 (M): CB 33.127 33.127 31.921 1.206 RESID 1 (M): H 8.334 8.334 8.572 -0.237 RESID 2 (A): N 125.676 125.676 122.070 3.606 RESID 2 (A): HA 4.321 4.321 4.403 -0.082 RESID 2 (A): C 177.475 177.475 177.388 0.087 RESID 2 (A): CA 52.543 52.543 51.639 0.904 RESID 2 (A): CB 19.224 19.224 19.310 -0.086 RESID 2 (A): H 8.413 8.413 8.067 0.346 RESID 3 (C): N 118.706 118.706 122.824 -4.118 RESID 3 (C): HA 4.582 4.582 4.725 -0.143 RESID 3 (C): C 174.779 174.779 175.072 -0.293 RESID 3 (C): CA 58.348 58.348 57.370 0.978 RESID 3 (C): CB 28.183 28.183 26.816 1.367 RESID 3 (C): H 8.396 8.396 8.675 -0.279 RESID 4 (T): N 115.763 115.763 117.032 -1.269 RESID 4 (T): HA 4.377 4.377 4.479 -0.102 RESID 4 (T): C 174.653 174.653 174.394 0.259 RESID 4 (T): CA 61.719 61.719 63.056 -1.337 RESID 4 (T): CB 69.767 69.767 69.918 -0.151 RESID 4 (T): H 8.211 8.211 7.724 0.487 RESID 5 (G): N 110.808 110.808 108.835 1.973 RESID 5 (G): CA 44.433 44.433 45.865 -1.432 RESID 5 (G): H 8.222 8.222 8.538 -0.316 RESID 6 (P): HA 4.189 4.189 4.529 -0.340 RESID 6 (P): C 175.723 175.723 175.750 -0.027 RESID 6 (P): CA 63.210 63.210 61.960 1.250 RESID 6 (P): CB 31.090 31.090 32.452 -1.362 RESID 7 (S): N 115.811 115.811 111.020 4.791 RESID 7 (S): HA 4.607 4.607 4.540 0.067 RESID 7 (S): C 173.309 173.309 174.426 -1.117 RESID 7 (S): CA 57.647 57.647 57.983 -0.337 RESID 7 (S): CB 65.566 65.566 64.384 1.182 RESID 7 (S): H 8.078 8.078 7.960 0.118 RESID 8 (L): N 121.865 121.865 124.824 -2.959 RESID 8 (L): HA 4.303 4.303 4.292 0.011 RESID 8 (L): CA 59.649 59.649 60.489 -0.840 RESID 8 (L): CB 39.579 39.579 40.903 -1.323 RESID 8 (L): H 9.890 9.890 9.180 0.710 RESID 9 (P): HA 4.561 4.561 4.949 -0.388 RESID 9 (P): C 179.805 179.805 178.687 1.118 RESID 9 (P): CA 66.441 66.441 65.551 0.890 RESID 9 (P): CB 31.042 31.042 31.526 -0.484 RESID 10 (S): N 114.120 114.120 115.438 -1.318 RESID 10 (S): HA 4.356 4.356 4.310 0.046 RESID 10 (S): C 176.255 176.255 176.333 -0.078 RESID 10 (S): CA 62.273 62.273 61.949 0.324 RESID 10 (S): CB 62.789 62.789 63.023 -0.234 RESID 10 (S): H 7.984 7.984 8.311 -0.327 RESID 11 (A): N 126.630 126.630 123.274 3.356 RESID 11 (A): HA 3.749 3.749 3.817 -0.068 RESID 11 (A): C 179.178 179.178 179.406 -0.228 RESID 11 (A): CA 55.193 55.193 54.699 0.494 RESID 11 (A): CB 17.365 17.365 18.045 -0.680 RESID 11 (A): H 8.407 8.407 7.962 0.445 RESID 12 (F): N 116.698 116.698 118.222 -1.524 RESID 12 (F): HA 3.937 3.937 4.086 -0.149 RESID 12 (F): C 178.386 178.386 177.441 0.945 RESID 12 (F): CA 62.011 62.011 60.579 1.432 RESID 12 (F): CB 38.775 38.775 38.976 -0.201 RESID 12 (F): H 7.743 7.743 7.502 0.241 RESID 13 (D): N 119.884 119.884 120.799 -0.915 RESID 13 (D): HA 4.402 4.402 4.511 -0.109 RESID 13 (D): C 179.625 179.625 179.085 0.540 RESID 13 (D): CA 57.354 57.354 58.002 -0.648 RESID 13 (D): CB 40.257 40.257 41.127 -0.870 RESID 13 (D): H 7.914 7.914 8.335 -0.421 RESID 14 (I): N 123.303 123.303 120.016 3.287 RESID 14 (I): HA 3.640 3.640 3.733 -0.093 RESID 14 (I): C 179.123 179.123 178.110 1.013 RESID 14 (I): CA 65.438 65.438 64.477 0.962 RESID 14 (I): CB 37.466 37.466 37.913 -0.447 RESID 14 (I): H 8.115 8.115 8.028 0.087 RESID 15 (L): N 118.621 118.621 121.326 -2.705 RESID 15 (L): HA 3.846 3.846 3.900 -0.054 RESID 15 (L): C 178.603 178.603 178.766 -0.163 RESID 15 (L): CA 57.504 57.504 58.060 -0.556 RESID 15 (L): CB 42.035 42.035 41.629 0.406 RESID 15 (L): H 7.648 7.648 7.862 -0.214 RESID 16 (G): N 103.419 103.419 104.336 -0.917 RESID 16 (G): C 175.087 175.087 174.385 0.702 RESID 16 (G): CA 46.778 46.778 45.576 1.202 RESID 16 (G): H 8.219 8.219 7.955 0.264 RESID 17 (A): N 121.895 121.895 122.219 -0.324 RESID 17 (A): HA 4.381 4.381 4.647 -0.266 RESID 17 (A): C 178.051 178.051 177.079 0.972 RESID 17 (A): CA 52.239 52.239 51.540 0.699 RESID 17 (A): CB 18.869 18.869 19.091 -0.222 RESID 17 (A): H 7.607 7.607 7.469 0.138 RESID 18 (A): N 121.318 121.318 122.655 -1.337 RESID 18 (A): HA 4.120 4.120 4.376 -0.256 RESID 18 (A): C 178.427 178.427 176.794 1.633 RESID 18 (A): CA 54.002 54.002 52.681 1.321 RESID 18 (A): CB 19.091 19.091 20.716 -1.625 RESID 18 (A): H 7.474 7.474 7.629 -0.155 RESID 19 (G): N 104.401 104.401 105.988 -1.587 RESID 19 (G): C 173.477 173.477 173.688 -0.211 RESID 19 (G): CA 44.041 44.041 45.467 -1.426 RESID 19 (G): H 7.624 7.624 7.657 -0.033 RESID 20 (Q): N 120.141 120.141 122.714 -2.573 RESID 20 (Q): HA 3.810 3.810 3.840 -0.030 RESID 20 (Q): C 177.255 177.255 177.025 0.230 RESID 20 (Q): CA 60.028 60.028 59.364 0.664 RESID 20 (Q): CB 29.092 29.092 28.632 0.460 RESID 20 (Q): H 8.553 8.553 8.654 -0.101 RESID 21 (D): N 116.957 116.957 116.642 0.315 RESID 21 (D): HA 4.353 4.353 4.452 -0.099 RESID 21 (D): C 179.392 179.392 178.209 1.183 RESID 21 (D): CA 57.833 57.833 57.235 0.598 RESID 21 (D): CB 39.786 39.786 39.735 0.051 RESID 21 (D): H 8.523 8.523 8.506 0.017 RESID 22 (K): N 121.936 121.936 119.766 2.170 RESID 22 (K): HA 4.311 4.311 4.269 0.042 RESID 22 (K): C 178.862 178.862 178.600 0.262 RESID 22 (K): CA 57.487 57.487 58.931 -1.444 RESID 22 (K): CB 30.907 30.907 32.016 -1.109 RESID 22 (K): H 8.155 8.155 8.075 0.080 RESID 23 (L): N 119.132 119.132 120.120 -0.988 RESID 23 (L): HA 4.001 4.001 4.058 -0.057 RESID 23 (L): C 178.787 178.787 178.642 0.145 RESID 23 (L): CA 58.360 58.360 57.368 0.992 RESID 23 (L): CB 41.243 41.243 41.019 0.224 RESID 23 (L): H 8.174 8.174 7.854 0.320 RESID 24 (L): N 120.186 120.186 119.439 0.747 RESID 24 (L): HA 3.930 3.930 3.699 0.231 RESID 24 (L): C 179.604 179.604 179.447 0.157 RESID 24 (L): CA 58.249 58.249 58.265 -0.016 RESID 24 (L): CB 41.648 41.648 41.386 0.262 RESID 24 (L): H 8.628 8.628 7.515 1.113 RESID 25 (Y): N 121.109 121.109 118.761 2.348 RESID 25 (Y): HA 4.420 4.420 4.130 0.290 RESID 25 (Y): C 178.204 178.204 177.603 0.601 RESID 25 (Y): CA 60.727 60.727 60.477 0.251 RESID 25 (Y): CB 37.439 37.439 37.812 -0.373 RESID 25 (Y): H 7.720 7.720 8.660 -0.940 RESID 26 (L): N 121.381 121.381 119.530 1.851 RESID 26 (L): HA 3.722 3.722 2.794 0.928 RESID 26 (L): C 177.963 177.963 178.908 -0.945 RESID 26 (L): CA 57.609 57.609 57.527 0.082 RESID 26 (L): CB 42.090 42.090 41.105 0.986 RESID 26 (L): H 8.533 8.533 7.439 1.094 RESID 27 (K): N 120.589 120.589 119.072 1.517 RESID 27 (K): HA 3.648 3.648 3.833 -0.185 RESID 27 (K): C 176.817 176.817 179.563 -2.746 RESID 27 (K): CA 59.880 59.880 59.278 0.602 RESID 27 (K): CB 32.131 32.131 31.952 0.179 RESID 27 (K): H 8.695 8.695 8.261 0.434 RESID 28 (H): N 113.296 113.296 116.572 -3.276 RESID 28 (H): HA 4.396 4.396 4.311 0.085 RESID 28 (H): C 177.753 177.753 176.455 1.298 RESID 28 (H): CA 58.518 58.518 58.655 -0.137 RESID 28 (H): CB 30.131 30.131 29.535 0.596 RESID 28 (H): H 7.097 7.097 8.189 -1.092 RESID 29 (K): N 120.962 120.962 118.915 2.047 RESID 29 (K): HA 3.833 3.833 4.259 -0.426 RESID 29 (K): C 178.988 178.988 178.966 0.022 RESID 29 (K): CA 59.001 59.001 57.791 1.210 RESID 29 (K): CB 33.765 33.765 32.267 1.498 RESID 29 (K): H 8.326 8.326 7.948 0.378 RESID 30 (L): N 113.735 113.735 119.055 -5.320 RESID 30 (L): HA 4.148 4.148 3.983 0.165 RESID 30 (L): C 175.849 175.849 177.589 -1.740 RESID 30 (L): CA 55.251 55.251 56.234 -0.983 RESID 30 (L): CB 41.460 41.460 40.742 0.718 RESID 30 (L): H 8.390 8.390 8.088 0.302 RESID 31 (K): N 116.451 116.451 116.643 -0.192 RESID 31 (K): HA 3.640 3.640 3.990 -0.350 RESID 31 (K): C 176.422 176.422 177.044 -0.622 RESID 31 (K): CA 56.562 56.562 58.255 -1.693 RESID 31 (K): CB 32.147 32.147 32.287 -0.140 RESID 31 (K): H 6.864 6.864 7.311 -0.447 RESID 32 (T): N 116.245 116.245 116.346 -0.101 RESID 32 (T): HA 4.492 4.492 4.782 -0.290 RESID 32 (T): CA 59.774 59.774 59.522 0.252 RESID 32 (T): CB 69.772 69.772 69.400 0.373 RESID 32 (T): H 7.208 7.208 7.460 -0.252 RESID 33 (P): HA 4.228 4.228 4.641 -0.413 RESID 33 (P): C 176.358 176.358 175.752 0.606 RESID 33 (P): CA 63.381 63.381 62.358 1.023 RESID 33 (P): CB 32.235 32.235 32.551 -0.316 RESID 34 (R): N 123.301 123.301 118.756 4.545 RESID 34 (R): HA 4.740 4.740 4.705 0.035 RESID 34 (R): CA 53.276 53.276 53.149 0.127 RESID 34 (R): CB 32.121 32.121 28.974 3.147 RESID 34 (R): H 8.454 8.454 8.518 -0.064 RESID 35 (P): HA 4.337 4.337 4.452 -0.115 RESID 35 (P): C 177.915 177.915 177.258 0.657 RESID 35 (P): CA 63.486 63.486 63.476 0.010 RESID 35 (P): CB 31.830 31.830 29.995 1.835 RESID 36 (G): N 110.579 110.579 113.476 -2.897 RESID 36 (G): C 174.396 174.396 174.188 0.208 RESID 36 (G): CA 45.990 45.990 44.560 1.430 RESID 36 (G): H 8.818 8.818 8.520 0.298 RESID 37 (C): N 118.222 118.222 120.834 -2.612 RESID 37 (C): HA 4.696 4.696 4.497 0.199 RESID 37 (C): C 174.123 174.123 174.860 -0.737 RESID 37 (C): CA 58.205 58.205 60.434 -2.229 RESID 37 (C): CB 27.965 27.965 28.153 -0.188 RESID 37 (C): H 7.714 7.714 7.834 -0.120 RESID 38 (Q): N 123.427 123.427 124.702 -1.275 RESID 38 (Q): HA 4.305 4.305 4.491 -0.186 RESID 38 (Q): C 176.276 176.276 175.598 0.678 RESID 38 (Q): CA 57.749 57.749 56.281 1.468 RESID 38 (Q): CB 28.685 28.685 29.602 -0.917 RESID 38 (Q): H 8.822 8.822 8.907 -0.085 RESID 39 (G): N 109.239 109.239 108.714 0.525 RESID 39 (G): C 174.870 174.870 175.237 -0.367 RESID 39 (G): CA 45.151 45.151 45.583 -0.432 RESID 39 (G): H 8.804 8.804 8.320 0.484 RESID 40 (Q): N 119.686 119.686 120.267 -0.581 RESID 40 (Q): HA 3.808 3.808 4.029 -0.221 RESID 40 (Q): C 176.371 176.371 177.080 -0.709 RESID 40 (Q): CA 59.556 59.556 59.435 0.121 RESID 40 (Q): CB 28.727 28.727 28.915 -0.188 RESID 40 (Q): H 8.393 8.393 8.271 0.122 RESID 41 (D): N 118.745 118.745 120.259 -1.514 RESID 41 (D): HA 4.423 4.423 4.295 0.128 RESID 41 (D): C 178.998 178.998 178.704 0.294 RESID 41 (D): CA 56.380 56.380 57.543 -1.163 RESID 41 (D): CB 39.338 39.338 40.113 -0.775 RESID 41 (D): H 8.378 8.378 8.703 -0.325 RESID 42 (L): N 124.709 124.709 119.586 5.123 RESID 42 (L): HA 3.943 3.943 4.016 -0.073 RESID 42 (L): C 177.927 177.927 178.417 -0.490 RESID 42 (L): CA 57.422 57.422 57.944 -0.522 RESID 42 (L): CB 41.248 41.248 41.785 -0.537 RESID 42 (L): H 8.112 8.112 7.924 0.188 RESID 43 (L): N 118.567 118.567 119.515 -0.948 RESID 43 (L): HA 4.106 4.106 3.614 0.492 RESID 43 (L): C 178.079 178.079 178.172 -0.093 RESID 43 (L): CA 57.399 57.399 57.293 0.106 RESID 43 (L): CB 40.594 40.594 41.248 -0.654 RESID 43 (L): H 8.000 8.000 7.488 0.512 RESID 44 (H): N 118.301 118.301 117.823 0.478 RESID 44 (H): HA 3.696 3.696 3.875 -0.179 RESID 44 (H): C 175.892 175.892 176.812 -0.920 RESID 44 (H): CA 61.411 61.411 58.868 2.543 RESID 44 (H): CB 29.643 29.643 30.140 -0.497 RESID 44 (H): H 8.680 8.680 8.515 0.165 RESID 45 (A): N 119.693 119.693 119.661 0.032 RESID 45 (A): HA 3.833 3.833 4.162 -0.329 RESID 45 (A): C 179.114 179.114 178.594 0.520 RESID 45 (A): CA 55.773 55.773 54.351 1.422 RESID 45 (A): CB 17.386 17.386 18.834 -1.448 RESID 45 (A): H 7.446 7.446 8.208 -0.762 RESID 46 (M): N 116.005 116.005 116.756 -0.751 RESID 46 (M): HA 3.775 3.775 3.903 -0.128 RESID 46 (M): C 177.728 177.728 177.264 0.464 RESID 46 (M): CA 60.106 60.106 57.484 2.622 RESID 46 (M): CB 33.824 33.824 31.837 1.987 RESID 46 (M): H 7.864 7.864 7.201 0.663 RESID 47 (V): N 121.171 121.171 120.331 0.840 RESID 47 (V): HA 3.244 3.244 3.473 -0.229 RESID 47 (V): C 177.376 177.376 177.205 0.171 RESID 47 (V): CA 67.275 67.275 65.304 1.971 RESID 47 (V): CB 31.207 31.207 31.724 -0.517 RESID 47 (V): H 8.403 8.403 8.161 0.242 RESID 48 (L): N 117.798 117.798 119.486 -1.688 RESID 48 (L): HA 3.748 3.748 3.884 -0.136 RESID 48 (L): C 179.538 179.538 179.095 0.443 RESID 48 (L): CA 58.339 58.339 57.939 0.400 RESID 48 (L): CB 41.153 41.153 40.500 0.653 RESID 48 (L): H 7.823 7.823 7.539 0.284 RESID 49 (L): N 118.085 118.085 117.964 0.121 RESID 49 (L): HA 3.819 3.819 3.969 -0.150 RESID 49 (L): C 181.440 181.440 179.085 2.355 RESID 49 (L): CA 58.306 58.306 57.771 0.535 RESID 49 (L): CB 41.133 41.133 41.116 0.017 RESID 49 (L): H 7.844 7.844 7.766 0.078 RESID 50 (K): N 120.240 120.240 116.214 4.026 RESID 50 (K): HA 4.165 4.165 4.103 0.062 RESID 50 (K): C 178.310 178.310 178.159 0.151 RESID 50 (K): CA 56.179 56.179 58.692 -2.513 RESID 50 (K): CB 31.135 31.135 31.874 -0.739 RESID 50 (K): H 8.125 8.125 8.165 -0.040 RESID 51 (L): N 120.032 120.032 114.920 5.112 RESID 51 (L): HA 4.311 4.311 4.394 -0.083 RESID 51 (L): C 177.207 177.207 178.388 -1.181 RESID 51 (L): CA 55.371 55.371 55.584 -0.213 RESID 51 (L): CB 43.630 43.630 42.947 0.683 RESID 51 (L): H 8.025 8.025 7.457 0.568 RESID 52 (G): N 108.071 108.071 104.474 3.597 RESID 52 (G): C 175.160 175.160 173.820 1.340 RESID 52 (G): CA 45.674 45.674 44.676 0.998 RESID 52 (G): H 7.900 7.900 8.106 -0.206 RESID 53 (Q): N 122.790 122.790 119.852 2.938 RESID 53 (Q): HA 4.612 4.612 4.657 -0.045 RESID 53 (Q): C 175.887 175.887 175.324 0.563 RESID 53 (Q): CA 54.062 54.062 54.211 -0.149 RESID 53 (Q): CB 26.062 26.062 27.471 -1.409 RESID 53 (Q): H 8.073 8.073 7.709 0.364 RESID 54 (E): N 120.601 120.601 123.778 -3.177 RESID 54 (E): HA 3.725 3.725 4.125 -0.400 RESID 54 (E): C 178.242 178.242 177.123 1.119 RESID 54 (E): CA 60.753 60.753 58.598 2.155 RESID 54 (E): CB 30.072 30.072 29.429 0.643 RESID 54 (E): H 7.753 7.753 8.653 -0.900 RESID 55 (T): N 116.391 116.391 116.233 0.158 RESID 55 (T): HA 3.871 3.871 3.923 -0.052 RESID 55 (T): C 176.644 176.644 176.661 -0.017 RESID 55 (T): CA 67.028 67.028 66.388 0.640 RESID 55 (T): CB 68.161 68.161 68.584 -0.423 RESID 55 (T): H 8.517 8.517 8.466 0.051 RESID 56 (E): N 121.830 121.830 119.313 2.517 RESID 56 (E): HA 3.943 3.943 4.231 -0.288 RESID 56 (E): C 179.578 179.578 177.721 1.857 RESID 56 (E): CA 60.068 60.068 58.909 1.159 RESID 56 (E): CB 29.322 29.322 29.360 -0.038 RESID 56 (E): H 8.589 8.589 7.605 0.984 RESID 57 (A): N 122.430 122.430 123.516 -1.086 RESID 57 (A): HA 3.902 3.902 3.926 -0.024 RESID 57 (A): C 179.389 179.389 179.965 -0.576 RESID 57 (A): CA 55.469 55.469 54.881 0.588 RESID 57 (A): CB 18.854 18.854 18.389 0.465 RESID 57 (A): H 8.625 8.625 7.851 0.774 RESID 58 (R): N 117.333 117.333 117.068 0.265 RESID 58 (R): HA 3.838 3.838 4.002 -0.164 RESID 58 (R): C 179.304 179.304 178.831 0.473 RESID 58 (R): CA 60.822 60.822 59.455 1.367 RESID 58 (R): CB 30.058 30.058 30.070 -0.012 RESID 58 (R): H 8.465 8.465 8.228 0.237 RESID 59 (I): N 121.120 121.120 120.850 0.270 RESID 59 (I): HA 3.761 3.761 3.681 0.080 RESID 59 (I): C 179.389 179.389 177.615 1.774 RESID 59 (I): CA 65.223 65.223 64.863 0.360 RESID 59 (I): CB 38.301 38.301 37.821 0.480 RESID 59 (I): H 7.746 7.746 8.094 -0.348 RESID 60 (S): N 117.548 117.548 115.774 1.774 RESID 60 (S): HA 4.252 4.252 4.097 0.155 RESID 60 (S): C 177.179 177.179 177.454 -0.275 RESID 60 (S): CA 62.616 62.616 61.744 0.872 RESID 60 (S): CB 62.765 62.765 62.657 0.108 RESID 60 (S): H 8.008 8.008 8.109 -0.101 RESID 61 (L): N 120.438 120.438 123.674 -3.236 RESID 61 (L): HA 3.933 3.933 3.975 -0.042 RESID 61 (L): C 180.019 180.019 178.827 1.192 RESID 61 (L): CA 57.927 57.927 58.040 -0.113 RESID 61 (L): CB 41.239 41.239 41.791 -0.552 RESID 61 (L): H 8.687 8.687 8.339 0.348 RESID 62 (E): N 123.559 123.559 118.023 5.536 RESID 62 (E): HA 4.077 4.077 3.987 0.090 RESID 62 (E): C 179.190 179.190 177.196 1.994 RESID 62 (E): CA 59.308 59.308 58.221 1.087 RESID 62 (E): CB 28.857 28.857 29.617 -0.760 RESID 62 (E): H 8.303 8.303 8.125 0.178 RESID 63 (A): N 120.247 120.247 121.028 -0.781 RESID 63 (A): HA 4.258 4.258 4.321 -0.063 RESID 63 (A): C 178.930 178.930 177.416 1.514 RESID 63 (A): CA 54.035 54.035 52.865 1.170 RESID 63 (A): CB 17.903 17.903 18.936 -1.033 RESID 63 (A): H 7.264 7.264 7.972 -0.708 RESID 64 (L): N 117.882 117.882 117.396 0.486 RESID 64 (L): HA 4.501 4.501 4.573 -0.072 RESID 64 (L): C 177.475 177.475 177.052 0.423 RESID 64 (L): CA 53.929 53.929 54.001 -0.072 RESID 64 (L): CB 42.710 42.710 41.295 1.415 RESID 64 (L): H 7.214 7.214 7.751 -0.537 RESID 65 (K): N 117.238 117.238 121.220 -3.982 RESID 65 (K): HA 4.016 4.016 4.100 -0.084 RESID 65 (K): C 175.742 175.742 176.841 -1.099 RESID 65 (K): CA 59.157 59.157 58.669 0.488 RESID 65 (K): CB 32.395 32.395 32.168 0.227 RESID 65 (K): H 6.972 6.972 8.617 -1.645 RESID 66 (A): N 123.105 123.105 119.176 3.929 RESID 66 (A): HA 4.198 4.198 4.321 -0.123 RESID 66 (A): C 177.322 177.322 177.410 -0.088 RESID 66 (A): CA 53.609 53.609 52.340 1.270 RESID 66 (A): CB 18.409 18.409 19.023 -0.614 RESID 66 (A): H 8.442 8.442 7.606 0.836 RESID 67 (D): N 119.782 119.782 119.545 0.237 RESID 67 (D): HA 4.700 4.700 4.769 -0.069 RESID 67 (D): C 176.206 176.206 175.635 0.571 RESID 67 (D): CA 53.116 53.116 53.580 -0.464 RESID 67 (D): CB 42.974 42.974 43.158 -0.184 RESID 67 (D): H 8.447 8.447 7.846 0.601 RESID 68 (A): N 128.893 128.893 127.297 1.596 RESID 68 (A): HA 3.867 3.867 4.403 -0.536 RESID 68 (A): C 180.524 180.524 177.328 3.196 RESID 68 (A): CA 55.476 55.476 53.594 1.882 RESID 68 (A): CB 19.226 19.226 19.173 0.053 RESID 68 (A): H 9.029 9.029 8.644 0.385 RESID 69 (V): N 119.037 119.037 117.713 1.324 RESID 69 (V): HA 3.583 3.583 3.850 -0.267 RESID 69 (V): C 177.398 177.398 177.414 -0.016 RESID 69 (V): CA 66.563 66.563 65.186 1.377 RESID 69 (V): CB 30.320 30.320 31.325 -1.004 RESID 69 (V): H 8.557 8.557 7.903 0.654 RESID 70 (A): N 123.436 123.436 121.845 1.591 RESID 70 (A): HA 3.816 3.816 4.082 -0.266 RESID 70 (A): C 180.426 180.426 178.989 1.437 RESID 70 (A): CA 55.556 55.556 55.050 0.506 RESID 70 (A): CB 19.095 19.095 18.342 0.753 RESID 70 (A): H 7.712 7.712 8.448 -0.736 RESID 71 (R): N 116.298 116.298 115.122 1.176 RESID 71 (R): HA 3.967 3.967 4.127 -0.160 RESID 71 (R): C 178.852 178.852 177.552 1.300 RESID 71 (R): CA 60.411 60.411 58.267 2.144 RESID 71 (R): CB 30.737 30.737 30.507 0.230 RESID 71 (R): H 8.006 8.006 7.722 0.284 RESID 72 (L): N 122.591 122.591 119.722 2.869 RESID 72 (L): HA 4.123 4.123 4.453 -0.330 RESID 72 (L): C 178.295 178.295 177.467 0.828 RESID 72 (L): CA 58.526 58.526 56.505 2.021 RESID 72 (L): CB 41.697 41.697 41.525 0.172 RESID 72 (L): H 7.542 7.542 7.377 0.165 RESID 73 (V): N 119.763 119.763 120.084 -0.321 RESID 73 (V): HA 3.763 3.763 4.368 -0.605 RESID 73 (V): C 177.988 177.988 176.984 1.004 RESID 73 (V): CA 66.594 66.594 64.950 1.644 RESID 73 (V): CB 31.293 31.293 31.092 0.201 RESID 73 (V): H 8.282 8.282 8.402 -0.120 RESID 74 (A): N 121.123 121.123 122.817 -1.694 RESID 74 (A): HA 4.019 4.019 4.453 -0.434 RESID 74 (A): C 179.379 179.379 178.906 0.473 RESID 74 (A): CA 54.682 54.682 55.138 -0.456 RESID 74 (A): CB 18.052 18.052 18.678 -0.626 RESID 74 (A): H 8.389 8.389 7.774 0.615 RESID 75 (R): N 117.746 117.746 116.100 1.646 RESID 75 (R): HA 4.388 4.388 4.560 -0.172 RESID 75 (R): C 178.501 178.501 178.332 0.169 RESID 75 (R): CA 58.518 58.518 57.627 0.892 RESID 75 (R): CB 30.896 30.896 30.022 0.874 RESID 75 (R): H 8.060 8.060 8.224 -0.164 RESID 76 (Q): N 116.893 116.893 120.628 -3.735 RESID 76 (Q): HA 3.936 3.936 4.063 -0.127 RESID 76 (Q): C 177.929 177.929 175.917 2.012 RESID 76 (Q): CA 58.122 58.122 58.415 -0.293 RESID 76 (Q): CB 28.429 28.429 28.916 -0.487 RESID 76 (Q): H 8.446 8.446 7.938 0.508 RESID 77 (W): N 115.089 115.089 118.475 -3.386 RESID 77 (W): HA 4.859 4.859 4.705 0.154 RESID 77 (W): C 175.976 175.976 178.146 -2.170 RESID 77 (W): CA 59.383 59.383 58.803 0.580 RESID 77 (W): CB 30.977 30.977 30.727 0.249 RESID 77 (W): H 8.239 8.239 7.839 0.400 RESID 78 (A): N 119.710 119.710 120.387 -0.677 RESID 78 (A): HA 4.813 4.813 4.197 0.616 RESID 78 (A): C 177.056 177.056 178.589 -1.533 RESID 78 (A): CA 51.042 51.042 53.787 -2.745 RESID 78 (A): CB 20.809 20.809 19.081 1.728 RESID 78 (A): H 7.568 7.568 7.734 -0.166 RESID 79 (G): N 107.532 107.532 107.941 -0.409 RESID 79 (G): C 174.552 174.552 175.286 -0.734 RESID 79 (G): CA 46.759 46.759 45.051 1.708 RESID 79 (G): H 7.916 7.916 8.071 -0.155 RESID 80 (V): N 120.012 120.012 115.766 4.246 RESID 80 (V): HA 3.936 3.936 4.029 -0.093 RESID 80 (V): C 175.293 175.293 175.708 -0.415 RESID 80 (V): CA 62.394 62.394 62.900 -0.506 RESID 80 (V): CB 32.028 32.028 32.132 -0.104 RESID 80 (V): H 7.596 7.596 7.709 -0.113 RESID 81 (D): N 126.465 126.465 118.535 7.930 RESID 81 (D): HA 4.601 4.601 4.783 -0.182 RESID 81 (D): C 175.900 175.900 175.414 0.486 RESID 81 (D): CA 54.275 54.275 53.673 0.602 RESID 81 (D): CB 41.197 41.197 40.511 0.686 RESID 81 (D): H 8.430 8.430 8.469 -0.039 RESID 82 (S): N 115.688 115.688 113.025 2.663 RESID 82 (S): HA 4.527 4.527 4.155 0.372 RESID 82 (S): C 174.749 174.749 175.124 -0.375 RESID 82 (S): CA 57.813 57.813 58.508 -0.695 RESID 82 (S): CB 64.274 64.274 62.346 1.928 RESID 82 (S): H 8.120 8.120 7.860 0.260 RESID 83 (T): N 115.318 115.318 113.072 2.246 RESID 83 (T): HA 4.313 4.313 3.952 0.361 RESID 83 (T): C 174.525 174.525 174.794 -0.269 RESID 83 (T): CA 62.125 62.125 64.398 -2.273 RESID 83 (T): CB 69.400 69.400 69.205 0.195 RESID 83 (T): H 8.296 8.296 8.334 -0.038 RESID 84 (E): N 122.674 122.674 119.144 3.530 RESID 84 (E): HA 4.223 4.223 4.622 -0.399 RESID 84 (E): C 175.704 175.704 174.959 0.745 RESID 84 (E): CA 56.278 56.278 55.016 1.262 RESID 84 (E): CB 30.509 30.509 31.627 -1.118 RESID 84 (E): H 8.292 8.292 8.048 0.244 RESID 85 (D): N 123.022 123.022 118.784 4.238 RESID 85 (D): HA 4.831 4.831 4.932 -0.101 RESID 85 (D): CA 52.701 52.701 51.837 0.864 RESID 85 (D): CB 40.972 40.972 40.634 0.338 RESID 85 (D): H 8.369 8.369 8.053 0.316 RESID 86 (P): HA 4.387 4.387 4.473 -0.086 RESID 86 (P): C 176.488 176.488 175.670 0.818 RESID 86 (P): CA 63.408 63.408 63.200 0.208 RESID 86 (P): CB 32.010 32.010 30.783 1.227 RESID 87 (E): N 119.923 119.923 124.299 -4.376 RESID 87 (E): HA 4.316 4.316 4.547 -0.231 RESID 87 (E): C 175.945 175.945 174.471 1.474 RESID 87 (E): CA 55.748 55.748 55.031 0.717 RESID 87 (E): CB 31.103 31.103 31.378 -0.275 RESID 87 (E): H 8.147 8.147 8.012 0.135 RESID 88 (E): N 123.715 123.715 120.073 3.642 RESID 88 (E): HA 4.524 4.524 4.707 -0.183 RESID 88 (E): CA 54.394 54.394 53.284 1.110 RESID 88 (E): CB 29.796 29.796 30.861 -1.065 RESID 88 (E): H 8.535 8.535 8.532 0.003 RESID 89 (P): HA 4.673 4.673 4.664 0.009 RESID 89 (P): CA 61.531 61.531 61.365 0.166 RESID 89 (P): CB 31.575 31.575 31.548 0.027 RESID 90 (P): HA 4.475 4.475 4.486 -0.011 RESID 90 (P): C 178.075 178.075 176.005 2.070 RESID 90 (P): CA 64.211 64.211 63.924 0.287 RESID 90 (P): CB 31.963 31.963 31.981 -0.018 RESID 91 (D): N 117.462 117.462 117.611 -0.149 RESID 91 (D): HA 5.047 5.047 5.040 0.007 RESID 91 (D): C 177.630 177.630 177.015 0.615 RESID 91 (D): CA 54.012 54.012 53.214 0.798 RESID 91 (D): CB 40.281 40.281 40.346 -0.066 RESID 91 (D): H 8.698 8.698 8.290 0.408 RESID 92 (V): N 121.506 121.506 121.102 0.404 RESID 92 (V): HA 4.002 4.002 3.885 0.117 RESID 92 (V): C 175.925 175.925 176.341 -0.416 RESID 92 (V): CA 65.261 65.261 66.409 -1.149 RESID 92 (V): CB 32.046 32.046 32.231 -0.185 RESID 92 (V): H 7.871 7.871 7.338 0.533 RESID 93 (S): N 116.700 116.700 114.168 2.532 RESID 93 (S): HA 3.991 3.991 4.479 -0.488 RESID 93 (S): C 177.348 177.348 175.929 1.419 RESID 93 (S): CA 62.476 62.476 59.648 2.828 RESID 93 (S): CB 61.943 61.943 62.949 -1.006 RESID 93 (S): H 9.011 9.011 8.254 0.757 RESID 94 (W): N 127.970 127.970 124.705 3.265 RESID 94 (W): HA 4.407 4.407 4.512 -0.105 RESID 94 (W): C 177.839 177.839 177.364 0.475 RESID 94 (W): CA 58.506 58.506 59.938 -1.433 RESID 94 (W): CB 29.988 29.988 28.683 1.305 RESID 94 (W): H 7.721 7.721 8.047 -0.326 RESID 95 (A): N 122.881 122.881 121.684 1.197 RESID 95 (A): HA 3.990 3.990 3.919 0.071 RESID 95 (A): C 180.183 180.183 179.703 0.480 RESID 95 (A): CA 55.911 55.911 55.444 0.467 RESID 95 (A): CB 18.651 18.651 17.920 0.731 RESID 95 (A): H 8.205 8.205 8.526 -0.321 RESID 96 (V): N 117.023 117.023 118.889 -1.866 RESID 96 (V): HA 3.416 3.416 3.657 -0.241 RESID 96 (V): C 177.239 177.239 177.224 0.015 RESID 96 (V): CA 67.338 67.338 65.968 1.370 RESID 96 (V): CB 31.671 31.671 31.906 -0.235 RESID 96 (V): H 8.844 8.844 7.832 1.012 RESID 97 (A): N 122.999 122.999 121.091 1.908 RESID 97 (A): HA 3.727 3.727 3.859 -0.132 RESID 97 (A): C 178.285 178.285 179.460 -1.175 RESID 97 (A): CA 55.999 55.999 54.684 1.315 RESID 97 (A): CB 14.195 14.195 18.250 -4.055 RESID 97 (A): H 7.568 7.568 8.030 -0.462 RESID 98 (R): N 116.176 116.176 116.920 -0.744 RESID 98 (R): HA 4.066 4.066 4.353 -0.287 RESID 98 (R): C 180.142 180.142 178.660 1.482 RESID 98 (R): CA 60.281 60.281 58.296 1.985 RESID 98 (R): CB 30.211 30.211 30.579 -0.368 RESID 98 (R): H 7.847 7.847 8.247 -0.400 RESID 99 (L): N 119.745 119.745 122.279 -2.534 RESID 99 (L): HA 4.033 4.033 4.097 -0.064 RESID 99 (L): C 178.949 178.949 178.489 0.460 RESID 99 (L): CA 58.336 58.336 58.004 0.332 RESID 99 (L): CB 41.822 41.822 41.977 -0.155 RESID 99 (L): H 8.458 8.458 8.230 0.228 RESID 100 (Y): N 117.730 117.730 116.709 1.021 RESID 100 (Y): HA 3.868 3.868 4.139 -0.271 RESID 100 (Y): C 178.607 178.607 177.466 1.141 RESID 100 (Y): CA 63.505 63.505 61.813 1.692 RESID 100 (Y): CB 38.070 38.070 38.171 -0.101 RESID 100 (Y): H 8.941 8.941 8.958 -0.017 RESID 101 (H): N 119.797 119.797 117.472 2.325 RESID 101 (H): HA 4.523 4.523 4.370 0.153 RESID 101 (H): C 176.559 176.559 176.041 0.518 RESID 101 (H): CA 61.166 61.166 59.011 2.155 RESID 101 (H): CB 31.451 31.451 29.403 2.048 RESID 101 (H): H 8.610 8.610 8.034 0.576 RESID 102 (L): N 118.531 118.531 117.456 1.075 RESID 102 (L): HA 3.805 3.805 3.948 -0.143 RESID 102 (L): C 179.429 179.429 178.626 0.803 RESID 102 (L): CA 57.882 57.882 56.398 1.484 RESID 102 (L): CB 42.020 42.020 42.157 -0.137 RESID 102 (L): H 7.335 7.335 7.375 -0.040 RESID 103 (L): N 117.525 117.525 120.292 -2.767 RESID 103 (L): HA 3.739 3.739 3.897 -0.158 RESID 103 (L): C 178.774 178.774 178.113 0.661 RESID 103 (L): CA 58.110 58.110 57.414 0.696 RESID 103 (L): CB 42.030 42.030 40.804 1.226 RESID 103 (L): H 8.465 8.465 7.524 0.941 RESID 104 (A): N 122.967 122.967 119.991 2.976 RESID 104 (A): HA 4.440 4.440 4.599 -0.159 RESID 104 (A): C 182.971 182.971 178.540 4.431 RESID 104 (A): CA 54.971 54.971 53.575 1.396 RESID 104 (A): CB 17.514 17.514 18.733 -1.220 RESID 104 (A): H 8.590 8.590 7.625 0.965 RESID 105 (E): N 122.966 122.966 117.591 5.375 RESID 105 (E): HA 4.002 4.002 4.283 -0.281 RESID 105 (E): C 178.604 178.604 177.311 1.293 RESID 105 (E): CA 59.395 59.395 58.081 1.314 RESID 105 (E): CB 29.794 29.794 30.129 -0.335 RESID 105 (E): H 8.438 8.438 8.031 0.407 RESID 106 (E): N 115.233 115.233 117.033 -1.800 RESID 106 (E): HA 4.405 4.405 4.340 0.065 RESID 106 (E): C 174.792 174.792 176.144 -1.352 RESID 106 (E): CA 55.097 55.097 55.684 -0.586 RESID 106 (E): CB 28.976 28.976 28.521 0.455 RESID 106 (E): H 7.407 7.407 8.252 -0.845 RESID 107 (K): N 113.470 113.470 114.809 -1.339 RESID 107 (K): HA 4.061 4.061 4.000 0.061 RESID 107 (K): C 176.354 176.354 176.774 -0.420 RESID 107 (K): CA 57.158 57.158 57.349 -0.191 RESID 107 (K): CB 28.274 28.274 29.550 -1.276 RESID 107 (K): H 8.007 8.007 7.715 0.292 RESID 108 (L): N 116.464 116.464 115.472 0.992 RESID 108 (L): HA 4.365 4.365 4.301 0.064 RESID 108 (L): C 175.618 175.618 176.660 -1.042 RESID 108 (L): CA 55.105 55.105 55.555 -0.450 RESID 108 (L): CB 42.410 42.410 43.414 -1.004 RESID 108 (L): H 8.486 8.486 7.816 0.670 RESID 109 (C): N 112.678 112.678 116.211 -3.533 RESID 109 (C): HA 4.996 4.996 5.011 -0.015 RESID 109 (C): CA 54.523 54.523 55.622 -1.099 RESID 109 (C): CB 28.860 28.860 29.851 -0.991 RESID 109 (C): H 7.456 7.456 7.534 -0.078 RESID 110 (P): HA 4.560 4.560 4.546 0.014 RESID 110 (P): C 177.619 177.619 177.778 -0.159 RESID 110 (P): CA 62.725 62.725 62.568 0.157 RESID 110 (P): CB 32.413 32.413 32.434 -0.021 RESID 111 (A): N 126.794 126.794 124.154 2.640 RESID 111 (A): HA 3.971 3.971 4.011 -0.040 RESID 111 (A): C 179.200 179.200 178.930 0.270 RESID 111 (A): CA 55.301 55.301 54.491 0.810 RESID 111 (A): CB 17.909 17.909 18.200 -0.291 RESID 111 (A): H 8.966 8.966 8.611 0.355 RESID 112 (S): N 111.548 111.548 114.157 -2.609 RESID 112 (S): HA 4.265 4.265 4.088 0.177 RESID 112 (S): C 176.764 176.764 176.593 0.171 RESID 112 (S): CA 60.887 60.887 60.765 0.122 RESID 112 (S): CB 61.877 61.877 62.526 -0.649 RESID 112 (S): H 8.382 8.382 8.209 0.173 RESID 113 (L): N 120.782 120.782 121.475 -0.693 RESID 113 (L): HA 4.196 4.196 4.096 0.100 RESID 113 (L): C 179.317 179.317 178.317 1.000 RESID 113 (L): CA 57.368 57.368 56.009 1.359 RESID 113 (L): CB 42.376 42.376 40.431 1.945 RESID 113 (L): H 7.447 7.447 7.925 -0.478 RESID 114 (R): N 119.705 119.705 119.818 -0.113 RESID 114 (R): HA 4.075 4.075 3.824 0.251 RESID 114 (R): C 177.762 177.762 178.093 -0.331 RESID 114 (R): CA 59.708 59.708 59.434 0.274 RESID 114 (R): CB 27.948 27.948 29.792 -1.844 RESID 114 (R): H 7.196 7.196 7.641 -0.445 RESID 115 (D): N 121.346 121.346 119.855 1.491 RESID 115 (D): HA 4.833 4.833 4.736 0.097 RESID 115 (D): C 178.631 178.631 178.030 0.601 RESID 115 (D): CA 58.149 58.149 57.129 1.020 RESID 115 (D): CB 39.862 39.862 41.039 -1.177 RESID 115 (D): H 7.857 7.857 7.748 0.109 RESID 116 (V): N 118.999 118.999 120.369 -1.370 RESID 116 (V): HA 3.805 3.805 3.637 0.168 RESID 116 (V): C 178.229 178.229 178.282 -0.053 RESID 116 (V): CA 66.186 66.186 66.246 -0.060 RESID 116 (V): CB 32.101 32.101 30.819 1.282 RESID 116 (V): H 8.106 8.106 7.825 0.281 RESID 117 (A): N 121.897 121.897 122.700 -0.803 RESID 117 (A): HA 3.823 3.823 3.897 -0.074 RESID 117 (A): C 181.836 181.836 179.393 2.443 RESID 117 (A): CA 55.590 55.590 55.072 0.518 RESID 117 (A): CB 18.080 18.080 18.190 -0.110 RESID 117 (A): H 8.166 8.166 8.371 -0.205 RESID 118 (Y): N 119.200 119.200 119.063 0.137 RESID 118 (Y): HA 3.993 3.993 4.042 -0.049 RESID 118 (Y): C 178.365 178.365 178.725 -0.360 RESID 118 (Y): CA 65.149 65.149 60.680 4.469 RESID 118 (Y): CB 38.308 38.308 37.667 0.641 RESID 118 (Y): H 8.753 8.753 7.556 1.197 RESID 119 (Q): N 120.500 120.500 117.859 2.641 RESID 119 (Q): HA 3.979 3.979 3.832 0.147 RESID 119 (Q): C 179.265 179.265 178.426 0.839 RESID 119 (Q): CA 60.011 60.011 59.538 0.473 RESID 119 (Q): CB 28.352 28.352 28.448 -0.096 RESID 119 (Q): H 8.767 8.767 8.925 -0.158 RESID 120 (E): N 119.710 119.710 118.028 1.682 RESID 120 (E): HA 4.239 4.239 4.069 0.170 RESID 120 (E): C 179.361 179.361 178.426 0.935 RESID 120 (E): CA 58.524 58.524 58.615 -0.091 RESID 120 (E): CB 29.108 29.108 29.380 -0.272 RESID 120 (E): H 8.468 8.468 8.059 0.409 RESID 121 (A): N 124.916 124.916 121.918 2.998 RESID 121 (A): HA 4.270 4.270 4.258 0.012 RESID 121 (A): C 178.468 178.468 178.912 -0.444 RESID 121 (A): CA 54.939 54.939 54.757 0.182 RESID 121 (A): CB 16.919 16.919 19.051 -2.132 RESID 121 (A): H 7.858 7.858 8.105 -0.247 RESID 122 (V): N 119.263 119.263 117.283 1.980 RESID 122 (V): HA 3.269 3.269 3.630 -0.361 RESID 122 (V): C 178.487 178.487 177.189 1.298 RESID 122 (V): CA 67.130 67.130 65.551 1.579 RESID 122 (V): CB 31.467 31.467 31.599 -0.132 RESID 122 (V): H 8.480 8.480 8.111 0.369 RESID 123 (R): N 121.580 121.580 118.970 2.610 RESID 123 (R): HA 3.949 3.949 4.211 -0.262 RESID 123 (R): C 179.253 179.253 178.101 1.152 RESID 123 (R): CA 60.050 60.050 58.704 1.346 RESID 123 (R): CB 30.044 30.044 28.978 1.066 RESID 123 (R): H 8.315 8.315 8.659 -0.344 RESID 124 (T): N 117.270 117.270 116.479 0.791 RESID 124 (T): HA 3.842 3.842 4.157 -0.315 RESID 124 (T): C 177.007 177.007 176.293 0.714 RESID 124 (T): CA 67.265 67.265 66.170 1.095 RESID 124 (T): CB 68.514 68.514 68.777 -0.263 RESID 124 (T): H 8.245 8.245 7.447 0.798 RESID 125 (L): N 122.795 122.795 121.012 1.783 RESID 125 (L): HA 3.963 3.963 4.208 -0.245 RESID 125 (L): C 179.697 179.697 178.447 1.250 RESID 125 (L): CA 61.502 61.502 57.297 4.205 RESID 125 (L): CB 41.388 41.388 41.580 -0.192 RESID 125 (L): H 8.559 8.559 7.891 0.668 RESID 126 (S): N 114.738 114.738 114.879 -0.141 RESID 126 (S): HA 4.279 4.279 4.186 0.093 RESID 126 (S): C 178.291 178.291 176.023 2.268 RESID 126 (S): CA 61.747 61.747 61.708 0.039 RESID 126 (S): CB 62.745 62.745 63.097 -0.352 RESID 126 (S): H 8.730 8.730 7.912 0.818 RESID 127 (S): N 117.148 117.148 116.719 0.429 RESID 127 (S): HA 4.319 4.319 4.231 0.088 RESID 127 (S): C 174.474 174.474 176.360 -1.886 RESID 127 (S): CA 61.392 61.392 60.830 0.562 RESID 127 (S): CB 63.190 63.190 63.342 -0.152 RESID 127 (S): H 8.018 8.018 8.156 -0.138 RESID 128 (R): N 116.741 116.741 117.001 -0.260 RESID 128 (R): HA 4.769 4.769 4.427 0.342 RESID 128 (R): C 174.919 174.919 175.786 -0.867 RESID 128 (R): CA 54.534 54.534 56.321 -1.787 RESID 128 (R): CB 30.715 30.715 30.667 0.048 RESID 128 (R): H 7.086 7.086 7.611 -0.525 RESID 129 (D): N 120.967 120.967 117.853 3.114 RESID 129 (D): HA 4.338 4.338 4.378 -0.040 RESID 129 (D): C 175.052 175.052 175.676 -0.624 RESID 129 (D): CA 55.105 55.105 55.436 -0.331 RESID 129 (D): CB 39.381 39.381 39.164 0.217 RESID 129 (D): H 8.020 8.020 7.633 0.387 RESID 130 (D): N 117.331 117.331 118.195 -0.864 RESID 130 (D): HA 4.494 4.494 4.365 0.129 RESID 130 (D): C 178.975 178.975 176.565 2.410 RESID 130 (D): CA 55.234 55.234 54.526 0.709 RESID 130 (D): CB 45.115 45.115 41.787 3.328 RESID 130 (D): H 7.825 7.825 8.285 -0.460 RESID 131 (H): N 127.457 127.457 115.495 11.962 RESID 131 (H): HA 4.625 4.625 4.572 0.053 RESID 131 (H): C 176.258 176.258 175.072 1.186 RESID 131 (H): CA 58.290 58.290 57.010 1.280 RESID 131 (H): CB 29.040 29.040 30.104 -1.064 RESID 131 (H): H 9.221 9.221 8.108 1.113 RESID 132 (R): N 120.735 120.735 119.395 1.340 RESID 132 (R): HA 4.618 4.618 4.660 -0.042 RESID 132 (R): C 175.687 175.687 176.618 -0.931 RESID 132 (R): CA 55.707 55.707 55.719 -0.012 RESID 132 (R): CB 29.267 29.267 29.812 -0.545 RESID 132 (R): H 9.479 9.479 8.161 1.318 RESID 133 (L): N 120.131 120.131 122.526 -2.395 RESID 133 (L): HA 3.675 3.675 4.004 -0.329 RESID 133 (L): C 177.272 177.272 178.103 -0.831 RESID 133 (L): CA 58.704 58.704 58.513 0.191 RESID 133 (L): CB 42.026 42.026 41.239 0.787 RESID 133 (L): H 7.660 7.660 7.433 0.227 RESID 134 (G): N 105.830 105.830 105.235 0.595 RESID 134 (G): C 176.033 176.033 175.787 0.246 RESID 134 (G): CA 47.300 47.300 47.371 -0.071 RESID 134 (G): H 8.645 8.645 8.664 -0.019 RESID 135 (E): N 123.418 123.418 120.185 3.233 RESID 135 (E): HA 4.162 4.162 4.182 -0.020 RESID 135 (E): C 179.586 179.586 178.821 0.765 RESID 135 (E): CA 59.062 59.062 58.417 0.645 RESID 135 (E): CB 29.711 29.711 29.532 0.179 RESID 135 (E): H 7.631 7.631 8.115 -0.484 RESID 136 (L): N 122.139 122.139 121.617 0.522 RESID 136 (L): HA 3.695 3.695 4.085 -0.390 RESID 136 (L): C 177.748 177.748 178.038 -0.290 RESID 136 (L): CA 57.835 57.835 57.363 0.472 RESID 136 (L): CB 39.188 39.188 41.315 -2.127 RESID 136 (L): H 7.799 7.799 7.927 -0.128 RESID 137 (Q): N 118.421 118.421 116.252 2.169 RESID 137 (Q): HA 3.669 3.669 3.774 -0.105 RESID 137 (Q): C 178.731 178.731 177.491 1.240 RESID 137 (Q): CA 60.022 60.022 57.599 2.423 RESID 137 (Q): CB 28.433 28.433 27.576 0.857 RESID 137 (Q): H 9.050 9.050 8.034 1.016 RESID 138 (D): N 119.712 119.712 116.880 2.832 RESID 138 (D): HA 4.324 4.324 4.558 -0.234 RESID 138 (D): C 177.749 177.749 176.929 0.820 RESID 138 (D): CA 57.530 57.530 54.947 2.583 RESID 138 (D): CB 40.716 40.716 41.220 -0.504 RESID 138 (D): H 7.968 7.968 7.456 0.512 RESID 139 (E): N 122.678 122.678 120.852 1.826 RESID 139 (E): HA 3.955 3.955 4.362 -0.407 RESID 139 (E): C 177.616 177.616 177.748 -0.132 RESID 139 (E): CA 59.675 59.675 58.232 1.443 RESID 139 (E): CB 31.055 31.055 30.727 0.328 RESID 139 (E): H 7.933 7.933 8.055 -0.122 RESID 140 (A): N 120.408 120.408 121.416 -1.008 RESID 140 (A): HA 2.521 2.521 2.686 -0.165 RESID 140 (A): C 179.032 179.032 178.606 0.426 RESID 140 (A): CA 54.548 54.548 54.185 0.363 RESID 140 (A): CB 18.714 18.714 17.557 1.157 RESID 140 (A): H 8.873 8.873 8.330 0.543 RESID 141 (R): N 117.305 117.305 117.041 0.264 RESID 141 (R): HA 3.742 3.742 4.030 -0.288 RESID 141 (R): C 179.049 179.049 178.409 0.640 RESID 141 (R): CA 59.292 59.292 58.640 0.652 RESID 141 (R): CB 29.943 29.943 30.082 -0.140 RESID 141 (R): H 8.019 8.019 8.020 -0.001 RESID 142 (N): N 116.961 116.961 116.064 0.897 RESID 142 (N): HA 4.336 4.336 4.475 -0.139 RESID 142 (N): C 177.219 177.219 176.501 0.718 RESID 142 (N): CA 56.168 56.168 54.982 1.186 RESID 142 (N): CB 39.222 39.222 38.024 1.198 RESID 142 (N): H 7.723 7.723 7.798 -0.075 RESID 143 (R): N 116.318 116.318 118.474 -2.156 RESID 143 (R): HA 4.001 4.001 4.368 -0.367 RESID 143 (R): C 177.773 177.773 178.201 -0.428 RESID 143 (R): CA 57.554 57.554 57.409 0.145 RESID 143 (R): CB 31.080 31.080 30.514 0.566 RESID 143 (R): H 8.141 8.141 7.672 0.469 RESID 144 (C): N 112.833 112.833 116.831 -3.998 RESID 144 (C): HA 4.313 4.313 4.374 -0.061 RESID 144 (C): C 175.801 175.801 175.956 -0.155 RESID 144 (C): CA 59.159 59.159 62.293 -3.134 RESID 144 (C): CB 28.555 28.555 28.373 0.182 RESID 144 (C): H 8.025 8.025 8.014 0.011 RESID 145 (G): N 107.562 107.562 107.698 -0.136 RESID 145 (G): C 174.284 174.284 173.047 1.237 RESID 145 (G): CA 46.023 46.023 44.965 1.058 RESID 145 (G): H 7.594 7.594 7.957 -0.363 RESID 146 (W): N 117.830 117.830 121.260 -3.430 RESID 146 (W): HA 4.716 4.716 5.011 -0.295 RESID 146 (W): C 175.221 175.221 174.327 0.894 RESID 146 (W): CA 55.637 55.637 54.364 1.273 RESID 146 (W): CB 29.723 29.723 29.935 -0.212 RESID 146 (W): H 7.402 7.402 7.760 -0.358 RESID 147 (D): N 119.226 119.226 119.588 -0.362 RESID 147 (D): HA 4.523 4.523 4.591 -0.068 RESID 147 (D): C 175.947 175.947 176.013 -0.066 RESID 147 (D): CA 54.157 54.157 52.947 1.210 RESID 147 (D): CB 40.484 40.484 39.249 1.235 RESID 147 (D): H 8.595 8.595 8.475 0.120 RESID 148 (I): N 121.747 121.747 120.653 1.094 RESID 148 (I): HA 3.683 3.683 3.278 0.405 RESID 148 (I): C 175.837 175.837 176.288 -0.451 RESID 148 (I): CA 61.348 61.348 62.270 -0.923 RESID 148 (I): CB 38.323 38.323 36.934 1.389 RESID 148 (I): H 7.697 7.697 6.929 0.768 RESID 149 (A): N 125.370 125.370 119.050 6.320 RESID 149 (A): HA 4.274 4.274 4.026 0.248 RESID 149 (A): C 177.665 177.665 177.790 -0.125 RESID 149 (A): CA 52.402 52.402 53.730 -1.328 RESID 149 (A): CB 19.439 19.439 18.711 0.728 RESID 149 (A): H 8.122 8.122 7.959 0.163 RESID 150 (G): N 107.255 107.255 103.928 3.327 RESID 150 (G): C 173.228 173.228 173.030 0.198 RESID 150 (G): CA 44.969 44.969 44.474 0.495 RESID 150 (G): H 7.981 7.981 7.491 0.490 RESID 151 (D): N 121.130 121.130 120.933 0.197 RESID 151 (D): HA 4.789 4.789 4.565 0.224 RESID 151 (D): CA 52.113 52.113 52.728 -0.615 RESID 151 (D): CB 41.415 41.415 40.298 1.117 RESID 151 (D): H 8.130 8.130 7.902 0.228 RESID 152 (P): HA 4.353 4.353 4.404 -0.051 RESID 152 (P): C 177.633 177.633 176.806 0.827 RESID 152 (P): CA 63.980 63.980 63.008 0.972 RESID 152 (P): CB 31.921 31.921 32.365 -0.445 RESID 153 (G): N 108.092 108.092 106.979 1.113 RESID 153 (G): C 174.336 174.336 174.441 -0.105 RESID 153 (G): CA 45.403 45.403 44.753 0.650 RESID 153 (G): H 8.498 8.498 8.020 0.478 RESID 154 (S): N 115.423 115.423 114.106 1.317 RESID 154 (S): HA 4.420 4.420 4.155 0.265 RESID 154 (S): C 174.223 174.223 173.528 0.695 RESID 154 (S): CA 58.449 58.449 58.167 0.282 RESID 154 (S): CB 63.971 63.971 62.778 1.193 RESID 154 (S): H 7.939 7.939 8.271 -0.332 RESID 155 (I): N 122.386 122.386 117.572 4.814 RESID 155 (I): HA 4.156 4.156 4.519 -0.363 RESID 155 (I): C 175.269 175.269 175.727 -0.458 RESID 155 (I): CA 61.377 61.377 60.613 0.764 RESID 155 (I): CB 38.498 38.498 39.473 -0.975 RESID 155 (I): H 7.971 7.971 7.591 0.380 N HA C CA CB H RESID 2 (A): 3.606 -0.082 0.087 0.904 -0.086 0.346 RESID 3 (C): -4.118 -0.143 -0.293 0.978 1.367 -0.279 RESID 4 (T): -1.269 -0.102 0.259 -1.337 -0.151 0.487 RESID 5 (G): 1.973 ----- ----- -1.432 ----- -0.316 RESID 6 (P): ----- -0.340 -0.027 1.250 -1.362 ----- RESID 7 (S): 4.791 0.067 -1.117 -0.337 1.182 0.118 RESID 8 (L): -2.959 0.011 ----- -0.840 -1.323 0.710 RESID 9 (P): ----- -0.388 1.118 0.890 -0.484 ----- RESID 10 (S): -1.318 0.046 -0.078 0.324 -0.234 -0.327 RESID 11 (A): 3.356 -0.068 -0.228 0.494 -0.680 0.445 RESID 12 (F): -1.524 -0.149 0.945 1.432 -0.201 0.241 RESID 13 (D): -0.915 -0.109 0.540 -0.648 -0.870 -0.421 RESID 14 (I): 3.287 -0.093 1.013 0.962 -0.447 0.087 RESID 15 (L): -2.705 -0.054 -0.163 -0.556 0.406 -0.214 RESID 16 (G): -0.917 ----- 0.702 1.202 ----- 0.264 RESID 17 (A): -0.324 -0.266 0.972 0.699 -0.222 0.138 RESID 18 (A): -1.337 -0.256 1.633 1.321 -1.625 -0.155 RESID 19 (G): -1.587 ----- -0.211 -1.426 ----- -0.033 RESID 20 (Q): -2.573 -0.030 0.230 0.664 0.460 -0.101 RESID 21 (D): 0.315 -0.099 1.183 0.598 0.051 0.017 RESID 22 (K): 2.170 0.042 0.262 -1.444 -1.109 0.080 RESID 23 (L): -0.988 -0.057 0.145 0.992 0.224 0.320 RESID 24 (L): 0.747 0.231 0.157 -0.016 0.262 1.113 RESID 25 (Y): 2.348 0.290 0.601 0.251 -0.373 -0.940 RESID 26 (L): 1.851 0.928 -0.945 0.082 0.986 1.094 RESID 27 (K): 1.517 -0.185 -2.746 0.602 0.179 0.434 RESID 28 (H): -3.276 0.085 1.298 -0.137 0.596 -1.092 RESID 29 (K): 2.047 -0.426 0.022 1.210 1.498 0.378 RESID 30 (L): -5.320 0.165 -1.740 -0.983 0.718 0.302 RESID 31 (K): -0.192 -0.350 -0.622 -1.693 -0.140 -0.447 RESID 32 (T): -0.101 -0.290 ----- 0.252 0.373 -0.252 RESID 33 (P): ----- -0.413 0.606 1.023 -0.316 ----- RESID 34 (R): 4.545 0.035 ----- 0.127 3.147 -0.064 RESID 35 (P): ----- -0.115 0.657 0.010 1.835 ----- RESID 36 (G): -2.897 ----- 0.208 1.430 ----- 0.298 RESID 37 (C): -2.612 0.199 -0.737 -2.229 -0.188 -0.120 RESID 38 (Q): -1.275 -0.186 0.678 1.468 -0.917 -0.085 RESID 39 (G): 0.525 ----- -0.367 -0.432 ----- 0.484 RESID 40 (Q): -0.581 -0.221 -0.709 0.121 -0.188 0.122 RESID 41 (D): -1.514 0.128 0.294 -1.163 -0.775 -0.325 RESID 42 (L): 5.123 -0.073 -0.490 -0.522 -0.537 0.188 RESID 43 (L): -0.948 0.492 -0.093 0.106 -0.654 0.512 RESID 44 (H): 0.478 -0.179 -0.920 2.543 -0.497 0.165 RESID 45 (A): 0.032 -0.329 0.520 1.422 -1.448 -0.762 RESID 46 (M): -0.751 -0.128 0.464 2.622 1.987 0.663 RESID 47 (V): 0.840 -0.229 0.171 1.971 -0.517 0.242 RESID 48 (L): -1.688 -0.136 0.443 0.400 0.653 0.284 RESID 49 (L): 0.121 -0.150 2.355 0.535 0.017 0.078 RESID 50 (K): 4.026 0.062 0.151 -2.513 -0.739 -0.040 RESID 51 (L): 5.112 -0.083 -1.181 -0.213 0.683 0.568 RESID 52 (G): 3.597 ----- 1.340 0.998 ----- -0.206 RESID 53 (Q): 2.938 -0.045 0.563 -0.149 -1.409 0.364 RESID 54 (E): -3.177 -0.400 1.119 2.155 0.643 -0.900 RESID 55 (T): 0.158 -0.052 -0.017 0.640 -0.423 0.051 RESID 56 (E): 2.517 -0.288 1.857 1.159 -0.038 0.984 RESID 57 (A): -1.086 -0.024 -0.576 0.588 0.465 0.774 RESID 58 (R): 0.265 -0.164 0.473 1.367 -0.012 0.237 RESID 59 (I): 0.270 0.080 1.774 0.360 0.480 -0.348 RESID 60 (S): 1.774 0.155 -0.275 0.872 0.108 -0.101 RESID 61 (L): -3.236 -0.042 1.192 -0.113 -0.552 0.348 RESID 62 (E): 5.536 0.090 1.994 1.087 -0.760 0.178 RESID 63 (A): -0.781 -0.063 1.514 1.170 -1.033 -0.708 RESID 64 (L): 0.486 -0.072 0.423 -0.072 1.415 -0.537 RESID 65 (K): -3.982 -0.084 -1.099 0.488 0.227 -1.645 RESID 66 (A): 3.929 -0.123 -0.088 1.270 -0.614 0.836 RESID 67 (D): 0.237 -0.069 0.571 -0.464 -0.184 0.601 RESID 68 (A): 1.596 -0.536 3.196 1.882 0.053 0.385 RESID 69 (V): 1.324 -0.267 -0.016 1.377 -1.004 0.654 RESID 70 (A): 1.591 -0.266 1.437 0.506 0.753 -0.736 RESID 71 (R): 1.176 -0.160 1.300 2.144 0.230 0.284 RESID 72 (L): 2.869 -0.330 0.828 2.021 0.172 0.165 RESID 73 (V): -0.321 -0.605 1.004 1.644 0.201 -0.120 RESID 74 (A): -1.694 -0.434 0.473 -0.456 -0.626 0.615 RESID 75 (R): 1.646 -0.172 0.169 0.892 0.874 -0.164 RESID 76 (Q): -3.735 -0.127 2.012 -0.293 -0.487 0.508 RESID 77 (W): -3.386 0.154 -2.170 0.580 0.249 0.400 RESID 78 (A): -0.677 0.616 -1.533 -2.745 1.728 -0.166 RESID 79 (G): -0.409 ----- -0.734 1.708 ----- -0.155 RESID 80 (V): 4.246 -0.093 -0.415 -0.506 -0.104 -0.113 RESID 81 (D): 7.930 -0.182 0.486 0.602 0.686 -0.039 RESID 82 (S): 2.663 0.372 -0.375 -0.695 1.928 0.260 RESID 83 (T): 2.246 0.361 -0.269 -2.273 0.195 -0.038 RESID 84 (E): 3.530 -0.399 0.745 1.262 -1.118 0.244 RESID 85 (D): 4.238 -0.101 ----- 0.864 0.338 0.316 RESID 86 (P): ----- -0.086 0.818 0.208 1.227 ----- RESID 87 (E): -4.376 -0.231 1.474 0.717 -0.275 0.135 RESID 88 (E): 3.642 -0.183 ----- 1.110 -1.065 0.003 RESID 89 (P): ----- 0.009 ----- 0.166 0.027 ----- RESID 90 (P): ----- -0.011 2.070 0.287 -0.018 ----- RESID 91 (D): -0.149 0.007 0.615 0.798 -0.066 0.408 RESID 92 (V): 0.404 0.117 -0.416 -1.149 -0.185 0.533 RESID 93 (S): 2.532 -0.488 1.419 2.828 -1.006 0.757 RESID 94 (W): 3.265 -0.105 0.475 -1.433 1.305 -0.326 RESID 95 (A): 1.197 0.071 0.480 0.467 0.731 -0.321 RESID 96 (V): -1.866 -0.241 0.015 1.370 -0.235 1.012 RESID 97 (A): 1.908 -0.132 -1.175 1.315 -4.055 -0.462 RESID 98 (R): -0.744 -0.287 1.482 1.985 -0.368 -0.400 RESID 99 (L): -2.534 -0.064 0.460 0.332 -0.155 0.228 RESID 100 (Y): 1.021 -0.271 1.141 1.692 -0.101 -0.017 RESID 101 (H): 2.325 0.153 0.518 2.155 2.048 0.576 RESID 102 (L): 1.075 -0.143 0.803 1.484 -0.137 -0.040 RESID 103 (L): -2.767 -0.158 0.661 0.696 1.226 0.941 RESID 104 (A): 2.976 -0.159 4.431 1.396 -1.220 0.965 RESID 105 (E): 5.375 -0.281 1.293 1.314 -0.335 0.407 RESID 106 (E): -1.800 0.065 -1.352 -0.586 0.455 -0.845 RESID 107 (K): -1.339 0.061 -0.420 -0.191 -1.276 0.292 RESID 108 (L): 0.992 0.064 -1.042 -0.450 -1.004 0.670 RESID 109 (C): -3.533 -0.015 ----- -1.099 -0.991 -0.078 RESID 110 (P): ----- 0.014 -0.159 0.157 -0.021 ----- RESID 111 (A): 2.640 -0.040 0.270 0.810 -0.291 0.355 RESID 112 (S): -2.609 0.177 0.171 0.122 -0.649 0.173 RESID 113 (L): -0.693 0.100 1.000 1.359 1.945 -0.478 RESID 114 (R): -0.113 0.251 -0.331 0.274 -1.844 -0.445 RESID 115 (D): 1.491 0.097 0.601 1.020 -1.177 0.109 RESID 116 (V): -1.370 0.168 -0.053 -0.060 1.282 0.281 RESID 117 (A): -0.803 -0.074 2.443 0.518 -0.110 -0.205 RESID 118 (Y): 0.137 -0.049 -0.360 4.469 0.641 1.197 RESID 119 (Q): 2.641 0.147 0.839 0.473 -0.096 -0.158 RESID 120 (E): 1.682 0.170 0.935 -0.091 -0.272 0.409 RESID 121 (A): 2.998 0.012 -0.444 0.182 -2.132 -0.247 RESID 122 (V): 1.980 -0.361 1.298 1.579 -0.132 0.369 RESID 123 (R): 2.610 -0.262 1.152 1.346 1.066 -0.344 RESID 124 (T): 0.791 -0.315 0.714 1.095 -0.263 0.798 RESID 125 (L): 1.783 -0.245 1.250 4.205 -0.192 0.668 RESID 126 (S): -0.141 0.093 2.268 0.039 -0.352 0.818 RESID 127 (S): 0.429 0.088 -1.886 0.562 -0.152 -0.138 RESID 128 (R): -0.260 0.342 -0.867 -1.787 0.048 -0.525 RESID 129 (D): 3.114 -0.040 -0.624 -0.331 0.217 0.387 RESID 130 (D): -0.864 0.129 2.410 0.709 3.328 -0.460 RESID 131 (H): 11.962 0.053 1.186 1.280 -1.064 1.113 RESID 132 (R): 1.340 -0.042 -0.931 -0.012 -0.545 1.318 RESID 133 (L): -2.395 -0.329 -0.831 0.191 0.787 0.227 RESID 134 (G): 0.595 ----- 0.246 -0.071 ----- -0.019 RESID 135 (E): 3.233 -0.020 0.765 0.645 0.179 -0.484 RESID 136 (L): 0.522 -0.390 -0.290 0.472 -2.127 -0.128 RESID 137 (Q): 2.169 -0.105 1.240 2.423 0.857 1.016 RESID 138 (D): 2.832 -0.234 0.820 2.583 -0.504 0.512 RESID 139 (E): 1.826 -0.407 -0.132 1.443 0.328 -0.122 RESID 140 (A): -1.008 -0.165 0.426 0.363 1.157 0.543 RESID 141 (R): 0.264 -0.288 0.640 0.652 -0.140 -0.001 RESID 142 (N): 0.897 -0.139 0.718 1.186 1.198 -0.075 RESID 143 (R): -2.156 -0.367 -0.428 0.145 0.566 0.469 RESID 144 (C): -3.998 -0.061 -0.155 -3.134 0.182 0.011 RESID 145 (G): -0.136 ----- 1.237 1.058 ----- -0.363 RESID 146 (W): -3.430 -0.295 0.894 1.273 -0.212 -0.358 RESID 147 (D): -0.362 -0.068 -0.066 1.210 1.235 0.120 RESID 148 (I): 1.094 0.405 -0.451 -0.923 1.389 0.768 RESID 149 (A): 6.320 0.248 -0.125 -1.328 0.728 0.163 RESID 150 (G): 3.327 ----- 0.198 0.495 ----- 0.490 RESID 151 (D): 0.197 0.224 ----- -0.615 1.117 0.228 RESID 152 (P): ----- -0.051 0.827 0.972 -0.445 ----- RESID 153 (G): 1.113 ----- -0.105 0.650 ----- 0.478 RESID 154 (S): 1.317 0.265 0.695 0.282 1.193 -0.332 RESID 155 (I): 4.814 -0.363 -0.458 0.764 -0.975 0.380 DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 146 Average Difference: -0.636 +/- 2.636 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 166 Average Difference: 0.045 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 146 Average Difference: -0.366 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 155 Average Difference: -0.482 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 0.995 ppm Count: 144 Average Difference: -0.031 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 146 Average Difference: -0.131 +/- 0.490 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 122.523 0.055 RESID 1 (M): HA 4.438 4.438 4.351 0.087 RESID 1 (M): C 175.498 175.498 175.135 0.363 RESID 1 (M): CA 55.209 55.209 56.436 -1.227 RESID 1 (M): CB 33.127 33.127 31.672 1.456 RESID 1 (M): H 8.334 8.334 8.100 0.234 RESID 2 (A): N 125.676 125.676 126.935 -1.259 RESID 2 (A): HA 4.321 4.321 4.436 -0.115 RESID 2 (A): C 177.475 177.475 175.938 1.537 RESID 2 (A): CA 52.543 52.543 52.231 0.312 RESID 2 (A): CB 19.224 19.224 20.328 -1.104 RESID 2 (A): H 8.413 8.413 8.289 0.124 RESID 3 (C): N 118.706 118.706 120.333 -1.627 RESID 3 (C): HA 4.582 4.582 4.299 0.283 RESID 3 (C): C 174.779 174.779 174.031 0.748 RESID 3 (C): CA 58.348 58.348 59.408 -1.060 RESID 3 (C): CB 28.183 28.183 27.145 1.038 RESID 3 (C): H 8.396 8.396 8.510 -0.114 RESID 4 (T): N 115.763 115.763 111.595 4.168 RESID 4 (T): HA 4.377 4.377 4.476 -0.099 RESID 4 (T): C 174.653 174.653 174.668 -0.015 RESID 4 (T): CA 61.719 61.719 61.528 0.191 RESID 4 (T): CB 69.767 69.767 69.736 0.031 RESID 4 (T): H 8.211 8.211 7.705 0.506 RESID 5 (G): N 110.808 110.808 112.528 -1.720 RESID 5 (G): CA 44.433 44.433 44.903 -0.470 RESID 5 (G): H 8.222 8.222 8.714 -0.492 RESID 6 (P): HA 4.189 4.189 4.566 -0.377 RESID 6 (P): C 175.723 175.723 175.996 -0.273 RESID 6 (P): CA 63.210 63.210 62.240 0.970 RESID 6 (P): CB 31.090 31.090 32.068 -0.978 RESID 7 (S): N 115.811 115.811 110.205 5.606 RESID 7 (S): HA 4.607 4.607 4.480 0.127 RESID 7 (S): C 173.309 173.309 174.803 -1.494 RESID 7 (S): CA 57.647 57.647 57.956 -0.309 RESID 7 (S): CB 65.566 65.566 64.232 1.334 RESID 7 (S): H 8.078 8.078 7.714 0.364 RESID 8 (L): N 121.865 121.865 123.103 -1.238 RESID 8 (L): HA 4.303 4.303 4.528 -0.225 RESID 8 (L): CA 59.649 59.649 59.246 0.403 RESID 8 (L): CB 39.579 39.579 40.688 -1.109 RESID 8 (L): H 9.890 9.890 8.676 1.214 RESID 9 (P): HA 4.561 4.561 4.933 -0.372 RESID 9 (P): C 179.805 179.805 178.650 1.155 RESID 9 (P): CA 66.441 66.441 65.516 0.925 RESID 9 (P): CB 31.042 31.042 31.677 -0.635 RESID 10 (S): N 114.120 114.120 115.235 -1.115 RESID 10 (S): HA 4.356 4.356 4.274 0.082 RESID 10 (S): C 176.255 176.255 176.269 -0.014 RESID 10 (S): CA 62.273 62.273 62.279 -0.006 RESID 10 (S): CB 62.789 62.789 63.009 -0.220 RESID 10 (S): H 7.984 7.984 8.463 -0.479 RESID 11 (A): N 126.630 126.630 122.436 4.194 RESID 11 (A): HA 3.749 3.749 3.898 -0.149 RESID 11 (A): C 179.178 179.178 179.554 -0.376 RESID 11 (A): CA 55.193 55.193 54.673 0.520 RESID 11 (A): CB 17.365 17.365 18.224 -0.860 RESID 11 (A): H 8.407 8.407 7.960 0.447 RESID 12 (F): N 116.698 116.698 118.419 -1.721 RESID 12 (F): HA 3.937 3.937 4.136 -0.199 RESID 12 (F): C 178.386 178.386 177.046 1.340 RESID 12 (F): CA 62.011 62.011 60.493 1.518 RESID 12 (F): CB 38.775 38.775 39.449 -0.674 RESID 12 (F): H 7.743 7.743 8.265 -0.522 RESID 13 (D): N 119.884 119.884 121.299 -1.415 RESID 13 (D): HA 4.402 4.402 4.538 -0.136 RESID 13 (D): C 179.625 179.625 179.045 0.580 RESID 13 (D): CA 57.354 57.354 57.773 -0.419 RESID 13 (D): CB 40.257 40.257 41.219 -0.962 RESID 13 (D): H 7.914 7.914 8.464 -0.550 RESID 14 (I): N 123.303 123.303 119.232 4.071 RESID 14 (I): HA 3.640 3.640 3.809 -0.169 RESID 14 (I): C 179.123 179.123 177.072 2.051 RESID 14 (I): CA 65.438 65.438 63.663 1.775 RESID 14 (I): CB 37.466 37.466 37.926 -0.460 RESID 14 (I): H 8.115 8.115 8.299 -0.184 RESID 15 (L): N 118.621 118.621 119.238 -0.617 RESID 15 (L): HA 3.846 3.846 4.077 -0.231 RESID 15 (L): C 178.603 178.603 179.127 -0.524 RESID 15 (L): CA 57.504 57.504 57.358 0.146 RESID 15 (L): CB 42.035 42.035 42.279 -0.244 RESID 15 (L): H 7.648 7.648 7.299 0.349 RESID 16 (G): N 103.419 103.419 105.316 -1.897 RESID 16 (G): C 175.087 175.087 174.695 0.392 RESID 16 (G): CA 46.778 46.778 46.506 0.272 RESID 16 (G): H 8.219 8.219 7.904 0.315 RESID 17 (A): N 121.895 121.895 121.721 0.174 RESID 17 (A): HA 4.381 4.381 4.605 -0.224 RESID 17 (A): C 178.051 178.051 176.931 1.120 RESID 17 (A): CA 52.239 52.239 51.660 0.579 RESID 17 (A): CB 18.869 18.869 18.433 0.436 RESID 17 (A): H 7.607 7.607 7.355 0.252 RESID 18 (A): N 121.318 121.318 121.716 -0.398 RESID 18 (A): HA 4.120 4.120 4.618 -0.498 RESID 18 (A): C 178.427 178.427 176.903 1.524 RESID 18 (A): CA 54.002 54.002 52.545 1.457 RESID 18 (A): CB 19.091 19.091 20.702 -1.611 RESID 18 (A): H 7.474 7.474 7.972 -0.498 RESID 19 (G): N 104.401 104.401 105.892 -1.491 RESID 19 (G): C 173.477 173.477 173.546 -0.069 RESID 19 (G): CA 44.041 44.041 45.702 -1.661 RESID 19 (G): H 7.624 7.624 7.599 0.025 RESID 20 (Q): N 120.141 120.141 122.100 -1.959 RESID 20 (Q): HA 3.810 3.810 3.851 -0.041 RESID 20 (Q): C 177.255 177.255 177.110 0.145 RESID 20 (Q): CA 60.028 60.028 59.582 0.446 RESID 20 (Q): CB 29.092 29.092 28.719 0.373 RESID 20 (Q): H 8.553 8.553 8.691 -0.138 RESID 21 (D): N 116.957 116.957 115.557 1.400 RESID 21 (D): HA 4.353 4.353 4.374 -0.021 RESID 21 (D): C 179.392 179.392 178.234 1.158 RESID 21 (D): CA 57.833 57.833 56.837 0.996 RESID 21 (D): CB 39.786 39.786 39.473 0.313 RESID 21 (D): H 8.523 8.523 8.684 -0.161 RESID 22 (K): N 121.936 121.936 120.009 1.927 RESID 22 (K): HA 4.311 4.311 4.272 0.039 RESID 22 (K): C 178.862 178.862 178.265 0.597 RESID 22 (K): CA 57.487 57.487 58.742 -1.255 RESID 22 (K): CB 30.907 30.907 31.998 -1.091 RESID 22 (K): H 8.155 8.155 8.096 0.059 RESID 23 (L): N 119.132 119.132 119.522 -0.390 RESID 23 (L): HA 4.001 4.001 4.216 -0.215 RESID 23 (L): C 178.787 178.787 178.660 0.127 RESID 23 (L): CA 58.360 58.360 56.816 1.544 RESID 23 (L): CB 41.243 41.243 40.746 0.497 RESID 23 (L): H 8.174 8.174 7.863 0.311 RESID 24 (L): N 120.186 120.186 119.672 0.514 RESID 24 (L): HA 3.930 3.930 3.706 0.224 RESID 24 (L): C 179.604 179.604 179.118 0.486 RESID 24 (L): CA 58.249 58.249 58.051 0.198 RESID 24 (L): CB 41.648 41.648 41.145 0.503 RESID 24 (L): H 8.628 8.628 7.670 0.958 RESID 25 (Y): N 121.109 121.109 120.145 0.964 RESID 25 (Y): HA 4.420 4.420 4.244 0.176 RESID 25 (Y): C 178.204 178.204 177.570 0.634 RESID 25 (Y): CA 60.727 60.727 60.278 0.449 RESID 25 (Y): CB 37.439 37.439 37.967 -0.528 RESID 25 (Y): H 7.720 7.720 8.608 -0.888 RESID 26 (L): N 121.381 121.381 119.132 2.249 RESID 26 (L): HA 3.722 3.722 2.942 0.780 RESID 26 (L): C 177.963 177.963 178.975 -1.012 RESID 26 (L): CA 57.609 57.609 57.275 0.334 RESID 26 (L): CB 42.090 42.090 41.069 1.021 RESID 26 (L): H 8.533 8.533 7.321 1.212 RESID 27 (K): N 120.589 120.589 119.874 0.715 RESID 27 (K): HA 3.648 3.648 3.830 -0.182 RESID 27 (K): C 176.817 176.817 178.877 -2.060 RESID 27 (K): CA 59.880 59.880 59.257 0.623 RESID 27 (K): CB 32.131 32.131 31.906 0.225 RESID 27 (K): H 8.695 8.695 8.359 0.336 RESID 28 (H): N 113.296 113.296 115.108 -1.812 RESID 28 (H): HA 4.396 4.396 4.412 -0.016 RESID 28 (H): C 177.753 177.753 176.122 1.631 RESID 28 (H): CA 58.518 58.518 58.419 0.099 RESID 28 (H): CB 30.131 30.131 29.590 0.541 RESID 28 (H): H 7.097 7.097 7.714 -0.617 RESID 29 (K): N 120.962 120.962 119.024 1.938 RESID 29 (K): HA 3.833 3.833 4.239 -0.406 RESID 29 (K): C 178.988 178.988 179.084 -0.096 RESID 29 (K): CA 59.001 59.001 57.947 1.054 RESID 29 (K): CB 33.765 33.765 33.203 0.562 RESID 29 (K): H 8.326 8.326 7.623 0.703 RESID 30 (L): N 113.735 113.735 119.215 -5.480 RESID 30 (L): HA 4.148 4.148 4.023 0.125 RESID 30 (L): C 175.849 175.849 177.664 -1.815 RESID 30 (L): CA 55.251 55.251 56.606 -1.355 RESID 30 (L): CB 41.460 41.460 41.003 0.457 RESID 30 (L): H 8.390 8.390 8.190 0.200 RESID 31 (K): N 116.451 116.451 115.885 0.566 RESID 31 (K): HA 3.640 3.640 3.972 -0.332 RESID 31 (K): C 176.422 176.422 177.115 -0.693 RESID 31 (K): CA 56.562 56.562 58.123 -1.561 RESID 31 (K): CB 32.147 32.147 32.550 -0.403 RESID 31 (K): H 6.864 6.864 7.280 -0.416 RESID 32 (T): N 116.245 116.245 115.310 0.935 RESID 32 (T): HA 4.492 4.492 4.654 -0.162 RESID 32 (T): CA 59.774 59.774 59.679 0.095 RESID 32 (T): CB 69.772 69.772 69.605 0.167 RESID 32 (T): H 7.208 7.208 7.462 -0.254 RESID 33 (P): HA 4.228 4.228 4.664 -0.436 RESID 33 (P): C 176.358 176.358 175.774 0.584 RESID 33 (P): CA 63.381 63.381 62.413 0.968 RESID 33 (P): CB 32.235 32.235 32.550 -0.315 RESID 34 (R): N 123.301 123.301 119.789 3.512 RESID 34 (R): HA 4.740 4.740 4.674 0.066 RESID 34 (R): CA 53.276 53.276 53.032 0.244 RESID 34 (R): CB 32.121 32.121 28.899 3.222 RESID 34 (R): H 8.454 8.454 8.521 -0.067 RESID 35 (P): HA 4.337 4.337 4.438 -0.101 RESID 35 (P): C 177.915 177.915 177.184 0.731 RESID 35 (P): CA 63.486 63.486 63.440 0.046 RESID 35 (P): CB 31.830 31.830 30.091 1.739 RESID 36 (G): N 110.579 110.579 113.401 -2.822 RESID 36 (G): C 174.396 174.396 174.199 0.197 RESID 36 (G): CA 45.990 45.990 44.579 1.411 RESID 36 (G): H 8.818 8.818 8.467 0.351 RESID 37 (C): N 118.222 118.222 120.951 -2.729 RESID 37 (C): HA 4.696 4.696 4.522 0.174 RESID 37 (C): C 174.123 174.123 174.006 0.117 RESID 37 (C): CA 58.205 58.205 60.265 -2.060 RESID 37 (C): CB 27.965 27.965 28.029 -0.064 RESID 37 (C): H 7.714 7.714 7.989 -0.275 RESID 38 (Q): N 123.427 123.427 122.503 0.924 RESID 38 (Q): HA 4.305 4.305 4.655 -0.350 RESID 38 (Q): C 176.276 176.276 175.868 0.408 RESID 38 (Q): CA 57.749 57.749 55.502 2.247 RESID 38 (Q): CB 28.685 28.685 30.167 -1.482 RESID 38 (Q): H 8.822 8.822 8.386 0.436 RESID 39 (G): N 109.239 109.239 107.509 1.730 RESID 39 (G): C 174.870 174.870 175.430 -0.560 RESID 39 (G): CA 45.151 45.151 45.608 -0.457 RESID 39 (G): H 8.804 8.804 8.301 0.503 RESID 40 (Q): N 119.686 119.686 120.484 -0.798 RESID 40 (Q): HA 3.808 3.808 4.060 -0.252 RESID 40 (Q): C 176.371 176.371 177.082 -0.711 RESID 40 (Q): CA 59.556 59.556 59.665 -0.109 RESID 40 (Q): CB 28.727 28.727 28.796 -0.069 RESID 40 (Q): H 8.393 8.393 8.254 0.139 RESID 41 (D): N 118.745 118.745 120.261 -1.516 RESID 41 (D): HA 4.423 4.423 4.320 0.103 RESID 41 (D): C 178.998 178.998 178.356 0.642 RESID 41 (D): CA 56.380 56.380 57.298 -0.918 RESID 41 (D): CB 39.338 39.338 40.128 -0.790 RESID 41 (D): H 8.378 8.378 8.498 -0.120 RESID 42 (L): N 124.709 124.709 118.912 5.797 RESID 42 (L): HA 3.943 3.943 4.059 -0.116 RESID 42 (L): C 177.927 177.927 178.827 -0.900 RESID 42 (L): CA 57.422 57.422 57.704 -0.282 RESID 42 (L): CB 41.248 41.248 41.256 -0.008 RESID 42 (L): H 8.112 8.112 7.983 0.129 RESID 43 (L): N 118.567 118.567 120.636 -2.069 RESID 43 (L): HA 4.106 4.106 3.711 0.395 RESID 43 (L): C 178.079 178.079 178.208 -0.129 RESID 43 (L): CA 57.399 57.399 57.129 0.270 RESID 43 (L): CB 40.594 40.594 41.484 -0.890 RESID 43 (L): H 8.000 8.000 7.442 0.558 RESID 44 (H): N 118.301 118.301 117.250 1.051 RESID 44 (H): HA 3.696 3.696 3.951 -0.255 RESID 44 (H): C 175.892 175.892 176.605 -0.713 RESID 44 (H): CA 61.411 61.411 58.396 3.015 RESID 44 (H): CB 29.643 29.643 30.180 -0.537 RESID 44 (H): H 8.680 8.680 8.587 0.093 RESID 45 (A): N 119.693 119.693 119.327 0.366 RESID 45 (A): HA 3.833 3.833 4.250 -0.417 RESID 45 (A): C 179.114 179.114 178.037 1.077 RESID 45 (A): CA 55.773 55.773 53.851 1.922 RESID 45 (A): CB 17.386 17.386 18.990 -1.604 RESID 45 (A): H 7.446 7.446 8.035 -0.589 RESID 46 (M): N 116.005 116.005 116.304 -0.299 RESID 46 (M): HA 3.775 3.775 4.157 -0.382 RESID 46 (M): C 177.728 177.728 176.661 1.067 RESID 46 (M): CA 60.106 60.106 56.810 3.296 RESID 46 (M): CB 33.824 33.824 32.308 1.516 RESID 46 (M): H 7.864 7.864 7.601 0.263 RESID 47 (V): N 121.171 121.171 120.470 0.701 RESID 47 (V): HA 3.244 3.244 3.556 -0.312 RESID 47 (V): C 177.376 177.376 177.172 0.204 RESID 47 (V): CA 67.275 67.275 64.905 2.370 RESID 47 (V): CB 31.207 31.207 31.514 -0.307 RESID 47 (V): H 8.403 8.403 8.185 0.218 RESID 48 (L): N 117.798 117.798 119.148 -1.350 RESID 48 (L): HA 3.748 3.748 3.823 -0.075 RESID 48 (L): C 179.538 179.538 179.184 0.354 RESID 48 (L): CA 58.339 58.339 57.833 0.506 RESID 48 (L): CB 41.153 41.153 40.449 0.704 RESID 48 (L): H 7.823 7.823 7.262 0.561 RESID 49 (L): N 118.085 118.085 117.856 0.229 RESID 49 (L): HA 3.819 3.819 3.915 -0.096 RESID 49 (L): C 181.440 181.440 178.996 2.444 RESID 49 (L): CA 58.306 58.306 58.007 0.299 RESID 49 (L): CB 41.133 41.133 41.080 0.053 RESID 49 (L): H 7.844 7.844 8.118 -0.274 RESID 50 (K): N 120.240 120.240 115.903 4.337 RESID 50 (K): HA 4.165 4.165 4.110 0.055 RESID 50 (K): C 178.310 178.310 178.369 -0.059 RESID 50 (K): CA 56.179 56.179 58.677 -2.498 RESID 50 (K): CB 31.135 31.135 31.590 -0.456 RESID 50 (K): H 8.125 8.125 7.936 0.189 RESID 51 (L): N 120.032 120.032 114.764 5.268 RESID 51 (L): HA 4.311 4.311 4.358 -0.047 RESID 51 (L): C 177.207 177.207 178.429 -1.222 RESID 51 (L): CA 55.371 55.371 55.743 -0.372 RESID 51 (L): CB 43.630 43.630 42.697 0.933 RESID 51 (L): H 8.025 8.025 7.771 0.254 RESID 52 (G): N 108.071 108.071 104.766 3.305 RESID 52 (G): C 175.160 175.160 173.770 1.390 RESID 52 (G): CA 45.674 45.674 44.595 1.079 RESID 52 (G): H 7.900 7.900 8.151 -0.251 RESID 53 (Q): N 122.790 122.790 119.308 3.482 RESID 53 (Q): HA 4.612 4.612 4.694 -0.082 RESID 53 (Q): C 175.887 175.887 175.482 0.405 RESID 53 (Q): CA 54.062 54.062 54.188 -0.126 RESID 53 (Q): CB 26.062 26.062 27.764 -1.702 RESID 53 (Q): H 8.073 8.073 7.595 0.478 RESID 54 (E): N 120.601 120.601 123.489 -2.888 RESID 54 (E): HA 3.725 3.725 4.046 -0.321 RESID 54 (E): C 178.242 178.242 176.922 1.320 RESID 54 (E): CA 60.753 60.753 59.131 1.622 RESID 54 (E): CB 30.072 30.072 29.231 0.841 RESID 54 (E): H 7.753 7.753 8.804 -1.051 RESID 55 (T): N 116.391 116.391 115.861 0.530 RESID 55 (T): HA 3.871 3.871 3.959 -0.088 RESID 55 (T): C 176.644 176.644 176.903 -0.259 RESID 55 (T): CA 67.028 67.028 66.712 0.316 RESID 55 (T): CB 68.161 68.161 68.429 -0.268 RESID 55 (T): H 8.517 8.517 8.444 0.073 RESID 56 (E): N 121.830 121.830 119.534 2.296 RESID 56 (E): HA 3.943 3.943 4.212 -0.269 RESID 56 (E): C 179.578 179.578 177.849 1.729 RESID 56 (E): CA 60.068 60.068 59.119 0.949 RESID 56 (E): CB 29.322 29.322 29.250 0.072 RESID 56 (E): H 8.589 8.589 7.521 1.068 RESID 57 (A): N 122.430 122.430 123.259 -0.829 RESID 57 (A): HA 3.902 3.902 3.835 0.067 RESID 57 (A): C 179.389 179.389 179.783 -0.394 RESID 57 (A): CA 55.469 55.469 54.881 0.588 RESID 57 (A): CB 18.854 18.854 18.289 0.565 RESID 57 (A): H 8.625 8.625 7.708 0.917 RESID 58 (R): N 117.333 117.333 117.192 0.141 RESID 58 (R): HA 3.838 3.838 3.984 -0.146 RESID 58 (R): C 179.304 179.304 178.753 0.551 RESID 58 (R): CA 60.822 60.822 59.494 1.328 RESID 58 (R): CB 30.058 30.058 30.015 0.043 RESID 58 (R): H 8.465 8.465 8.341 0.124 RESID 59 (I): N 121.120 121.120 120.887 0.233 RESID 59 (I): HA 3.761 3.761 3.702 0.059 RESID 59 (I): C 179.389 179.389 177.863 1.526 RESID 59 (I): CA 65.223 65.223 64.929 0.294 RESID 59 (I): CB 38.301 38.301 37.921 0.380 RESID 59 (I): H 7.746 7.746 7.900 -0.154 RESID 60 (S): N 117.548 117.548 115.504 2.044 RESID 60 (S): HA 4.252 4.252 4.148 0.104 RESID 60 (S): C 177.179 177.179 177.172 0.007 RESID 60 (S): CA 62.616 62.616 61.916 0.700 RESID 60 (S): CB 62.765 62.765 62.991 -0.226 RESID 60 (S): H 8.008 8.008 8.014 -0.006 RESID 61 (L): N 120.438 120.438 122.908 -2.470 RESID 61 (L): HA 3.933 3.933 3.979 -0.046 RESID 61 (L): C 180.019 180.019 178.966 1.053 RESID 61 (L): CA 57.927 57.927 58.277 -0.350 RESID 61 (L): CB 41.239 41.239 41.812 -0.574 RESID 61 (L): H 8.687 8.687 8.475 0.212 RESID 62 (E): N 123.559 123.559 118.446 5.113 RESID 62 (E): HA 4.077 4.077 3.995 0.082 RESID 62 (E): C 179.190 179.190 177.655 1.535 RESID 62 (E): CA 59.308 59.308 58.516 0.792 RESID 62 (E): CB 28.857 28.857 29.570 -0.713 RESID 62 (E): H 8.303 8.303 8.339 -0.036 RESID 63 (A): N 120.247 120.247 120.395 -0.148 RESID 63 (A): HA 4.258 4.258 4.269 -0.011 RESID 63 (A): C 178.930 178.930 178.207 0.723 RESID 63 (A): CA 54.035 54.035 53.423 0.612 RESID 63 (A): CB 17.903 17.903 18.975 -1.072 RESID 63 (A): H 7.264 7.264 7.670 -0.406 RESID 64 (L): N 117.882 117.882 118.346 -0.464 RESID 64 (L): HA 4.501 4.501 4.553 -0.052 RESID 64 (L): C 177.475 177.475 176.800 0.675 RESID 64 (L): CA 53.929 53.929 53.644 0.285 RESID 64 (L): CB 42.710 42.710 40.999 1.711 RESID 64 (L): H 7.214 7.214 7.571 -0.357 RESID 65 (K): N 117.238 117.238 120.506 -3.268 RESID 65 (K): HA 4.016 4.016 3.861 0.155 RESID 65 (K): C 175.742 175.742 177.962 -2.220 RESID 65 (K): CA 59.157 59.157 59.517 -0.360 RESID 65 (K): CB 32.395 32.395 32.042 0.353 RESID 65 (K): H 6.972 6.972 7.768 -0.796 RESID 66 (A): N 123.105 123.105 121.180 1.925 RESID 66 (A): HA 4.198 4.198 4.185 0.013 RESID 66 (A): C 177.322 177.322 177.706 -0.384 RESID 66 (A): CA 53.609 53.609 53.602 0.007 RESID 66 (A): CB 18.409 18.409 18.902 -0.493 RESID 66 (A): H 8.442 8.442 8.102 0.340 RESID 67 (D): N 119.782 119.782 119.373 0.409 RESID 67 (D): HA 4.700 4.700 4.417 0.283 RESID 67 (D): C 176.206 176.206 175.621 0.585 RESID 67 (D): CA 53.116 53.116 55.004 -1.888 RESID 67 (D): CB 42.974 42.974 40.313 2.661 RESID 67 (D): H 8.447 8.447 7.871 0.576 RESID 68 (A): N 128.893 128.893 125.473 3.420 RESID 68 (A): HA 3.867 3.867 4.243 -0.376 RESID 68 (A): C 180.524 180.524 178.313 2.211 RESID 68 (A): CA 55.476 55.476 54.049 1.427 RESID 68 (A): CB 19.226 19.226 19.444 -0.218 RESID 68 (A): H 9.029 9.029 8.721 0.308 RESID 69 (V): N 119.037 119.037 117.784 1.253 RESID 69 (V): HA 3.583 3.583 3.770 -0.187 RESID 69 (V): C 177.398 177.398 177.626 -0.228 RESID 69 (V): CA 66.563 66.563 64.538 2.025 RESID 69 (V): CB 30.320 30.320 30.913 -0.594 RESID 69 (V): H 8.557 8.557 8.283 0.274 RESID 70 (A): N 123.436 123.436 123.111 0.325 RESID 70 (A): HA 3.816 3.816 4.112 -0.296 RESID 70 (A): C 180.426 180.426 179.348 1.078 RESID 70 (A): CA 55.556 55.556 55.235 0.321 RESID 70 (A): CB 19.095 19.095 18.480 0.615 RESID 70 (A): H 7.712 7.712 7.759 -0.047 RESID 71 (R): N 116.298 116.298 117.839 -1.541 RESID 71 (R): HA 3.967 3.967 4.015 -0.048 RESID 71 (R): C 178.852 178.852 179.204 -0.352 RESID 71 (R): CA 60.411 60.411 59.316 1.095 RESID 71 (R): CB 30.737 30.737 29.869 0.868 RESID 71 (R): H 8.006 8.006 8.026 -0.020 RESID 72 (L): N 122.591 122.591 121.199 1.392 RESID 72 (L): HA 4.123 4.123 4.106 0.017 RESID 72 (L): C 178.295 178.295 177.541 0.754 RESID 72 (L): CA 58.526 58.526 57.915 0.611 RESID 72 (L): CB 41.697 41.697 41.681 0.016 RESID 72 (L): H 7.542 7.542 7.747 -0.205 RESID 73 (V): N 119.763 119.763 117.115 2.648 RESID 73 (V): HA 3.763 3.763 4.252 -0.489 RESID 73 (V): C 177.988 177.988 177.441 0.547 RESID 73 (V): CA 66.594 66.594 65.333 1.261 RESID 73 (V): CB 31.293 31.293 30.613 0.680 RESID 73 (V): H 8.282 8.282 8.442 -0.160 RESID 74 (A): N 121.123 121.123 123.316 -2.193 RESID 74 (A): HA 4.019 4.019 4.394 -0.375 RESID 74 (A): C 179.379 179.379 179.486 -0.107 RESID 74 (A): CA 54.682 54.682 55.289 -0.607 RESID 74 (A): CB 18.052 18.052 19.184 -1.132 RESID 74 (A): H 8.389 8.389 8.453 -0.064 RESID 75 (R): N 117.746 117.746 116.481 1.265 RESID 75 (R): HA 4.388 4.388 4.305 0.083 RESID 75 (R): C 178.501 178.501 178.639 -0.138 RESID 75 (R): CA 58.518 58.518 57.706 0.812 RESID 75 (R): CB 30.896 30.896 29.884 1.012 RESID 75 (R): H 8.060 8.060 7.928 0.132 RESID 76 (Q): N 116.893 116.893 120.220 -3.327 RESID 76 (Q): HA 3.936 3.936 4.017 -0.081 RESID 76 (Q): C 177.929 177.929 175.859 2.070 RESID 76 (Q): CA 58.122 58.122 58.508 -0.386 RESID 76 (Q): CB 28.429 28.429 29.095 -0.666 RESID 76 (Q): H 8.446 8.446 8.227 0.219 RESID 77 (W): N 115.089 115.089 118.086 -2.997 RESID 77 (W): HA 4.859 4.859 4.734 0.125 RESID 77 (W): C 175.976 175.976 177.888 -1.912 RESID 77 (W): CA 59.383 59.383 58.820 0.563 RESID 77 (W): CB 30.977 30.977 31.100 -0.123 RESID 77 (W): H 8.239 8.239 7.581 0.658 RESID 78 (A): N 119.710 119.710 120.063 -0.353 RESID 78 (A): HA 4.813 4.813 4.174 0.639 RESID 78 (A): C 177.056 177.056 178.654 -1.598 RESID 78 (A): CA 51.042 51.042 53.804 -2.762 RESID 78 (A): CB 20.809 20.809 18.834 1.975 RESID 78 (A): H 7.568 7.568 7.779 -0.211 RESID 79 (G): N 107.532 107.532 106.327 1.205 RESID 79 (G): C 174.552 174.552 174.881 -0.329 RESID 79 (G): CA 46.759 46.759 45.394 1.365 RESID 79 (G): H 7.916 7.916 7.783 0.133 RESID 80 (V): N 120.012 120.012 119.464 0.548 RESID 80 (V): HA 3.936 3.936 3.794 0.142 RESID 80 (V): C 175.293 175.293 175.937 -0.644 RESID 80 (V): CA 62.394 62.394 64.140 -1.746 RESID 80 (V): CB 32.028 32.028 32.404 -0.376 RESID 80 (V): H 7.596 7.596 7.972 -0.376 RESID 81 (D): N 126.465 126.465 119.169 7.296 RESID 81 (D): HA 4.601 4.601 4.578 0.023 RESID 81 (D): C 175.900 175.900 176.513 -0.613 RESID 81 (D): CA 54.275 54.275 55.421 -1.146 RESID 81 (D): CB 41.197 41.197 40.961 0.236 RESID 81 (D): H 8.430 8.430 8.430 0.000 RESID 82 (S): N 115.688 115.688 116.147 -0.459 RESID 82 (S): HA 4.527 4.527 4.442 0.085 RESID 82 (S): C 174.749 174.749 174.869 -0.120 RESID 82 (S): CA 57.813 57.813 58.691 -0.877 RESID 82 (S): CB 64.274 64.274 61.843 2.431 RESID 82 (S): H 8.120 8.120 8.151 -0.031 RESID 83 (T): N 115.318 115.318 115.870 -0.552 RESID 83 (T): HA 4.313 4.313 3.966 0.347 RESID 83 (T): C 174.525 174.525 174.982 -0.457 RESID 83 (T): CA 62.125 62.125 64.629 -2.503 RESID 83 (T): CB 69.400 69.400 69.314 0.086 RESID 83 (T): H 8.296 8.296 8.117 0.179 RESID 84 (E): N 122.674 122.674 119.909 2.765 RESID 84 (E): HA 4.223 4.223 4.048 0.175 RESID 84 (E): C 175.704 175.704 175.781 -0.077 RESID 84 (E): CA 56.278 56.278 56.593 -0.315 RESID 84 (E): CB 30.509 30.509 29.863 0.646 RESID 84 (E): H 8.292 8.292 7.856 0.436 RESID 85 (D): N 123.022 123.022 120.632 2.390 RESID 85 (D): HA 4.831 4.831 4.559 0.272 RESID 85 (D): CA 52.701 52.701 53.320 -0.619 RESID 85 (D): CB 40.972 40.972 41.401 -0.429 RESID 85 (D): H 8.369 8.369 8.490 -0.121 RESID 86 (P): HA 4.387 4.387 4.537 -0.150 RESID 86 (P): C 176.488 176.488 176.044 0.444 RESID 86 (P): CA 63.408 63.408 62.385 1.023 RESID 86 (P): CB 32.010 32.010 30.315 1.695 RESID 87 (E): N 119.923 119.923 121.276 -1.353 RESID 87 (E): HA 4.316 4.316 4.092 0.224 RESID 87 (E): C 175.945 175.945 176.584 -0.639 RESID 87 (E): CA 55.748 55.748 57.060 -1.312 RESID 87 (E): CB 31.103 31.103 29.547 1.556 RESID 87 (E): H 8.147 8.147 8.193 -0.046 RESID 88 (E): N 123.715 123.715 126.402 -2.687 RESID 88 (E): HA 4.524 4.524 4.228 0.296 RESID 88 (E): CA 54.394 54.394 55.634 -1.240 RESID 88 (E): CB 29.796 29.796 29.868 -0.072 RESID 88 (E): H 8.535 8.535 8.451 0.084 RESID 89 (P): HA 4.673 4.673 4.672 0.001 RESID 89 (P): CA 61.531 61.531 61.459 0.072 RESID 89 (P): CB 31.575 31.575 31.341 0.234 RESID 90 (P): HA 4.475 4.475 4.470 0.005 RESID 90 (P): C 178.075 178.075 176.069 2.006 RESID 90 (P): CA 64.211 64.211 64.273 -0.062 RESID 90 (P): CB 31.963 31.963 31.942 0.021 RESID 91 (D): N 117.462 117.462 117.348 0.114 RESID 91 (D): HA 5.047 5.047 5.026 0.021 RESID 91 (D): C 177.630 177.630 177.325 0.305 RESID 91 (D): CA 54.012 54.012 53.250 0.762 RESID 91 (D): CB 40.281 40.281 40.314 -0.033 RESID 91 (D): H 8.698 8.698 8.287 0.411 RESID 92 (V): N 121.506 121.506 120.962 0.544 RESID 92 (V): HA 4.002 4.002 3.827 0.175 RESID 92 (V): C 175.925 175.925 176.012 -0.087 RESID 92 (V): CA 65.261 65.261 66.269 -1.008 RESID 92 (V): CB 32.046 32.046 32.196 -0.150 RESID 92 (V): H 7.871 7.871 7.406 0.465 RESID 93 (S): N 116.700 116.700 113.870 2.830 RESID 93 (S): HA 3.991 3.991 4.508 -0.517 RESID 93 (S): C 177.348 177.348 175.807 1.541 RESID 93 (S): CA 62.476 62.476 60.074 2.402 RESID 93 (S): CB 61.943 61.943 63.690 -1.747 RESID 93 (S): H 9.011 9.011 8.067 0.944 RESID 94 (W): N 127.970 127.970 124.700 3.270 RESID 94 (W): HA 4.407 4.407 4.293 0.114 RESID 94 (W): C 177.839 177.839 177.831 0.008 RESID 94 (W): CA 58.506 58.506 60.718 -2.212 RESID 94 (W): CB 29.988 29.988 28.369 1.619 RESID 94 (W): H 7.721 7.721 8.458 -0.737 RESID 95 (A): N 122.881 122.881 120.415 2.466 RESID 95 (A): HA 3.990 3.990 3.960 0.030 RESID 95 (A): C 180.183 180.183 179.431 0.752 RESID 95 (A): CA 55.911 55.911 55.621 0.290 RESID 95 (A): CB 18.651 18.651 17.907 0.744 RESID 95 (A): H 8.205 8.205 8.540 -0.335 RESID 96 (V): N 117.023 117.023 119.759 -2.736 RESID 96 (V): HA 3.416 3.416 3.719 -0.303 RESID 96 (V): C 177.239 177.239 177.992 -0.753 RESID 96 (V): CA 67.338 67.338 66.138 1.200 RESID 96 (V): CB 31.671 31.671 31.230 0.441 RESID 96 (V): H 8.844 8.844 7.327 1.517 RESID 97 (A): N 122.999 122.999 123.492 -0.493 RESID 97 (A): HA 3.727 3.727 3.779 -0.052 RESID 97 (A): C 178.285 178.285 179.423 -1.138 RESID 97 (A): CA 55.999 55.999 55.171 0.828 RESID 97 (A): CB 14.195 14.195 18.056 -3.861 RESID 97 (A): H 7.568 7.568 8.419 -0.851 RESID 98 (R): N 116.176 116.176 119.002 -2.826 RESID 98 (R): HA 4.066 4.066 4.221 -0.155 RESID 98 (R): C 180.142 180.142 179.823 0.319 RESID 98 (R): CA 60.281 60.281 59.263 1.018 RESID 98 (R): CB 30.211 30.211 30.033 0.178 RESID 98 (R): H 7.847 7.847 8.636 -0.789 RESID 99 (L): N 119.745 119.745 122.520 -2.775 RESID 99 (L): HA 4.033 4.033 4.187 -0.154 RESID 99 (L): C 178.949 178.949 178.552 0.397 RESID 99 (L): CA 58.336 58.336 57.811 0.525 RESID 99 (L): CB 41.822 41.822 41.769 0.053 RESID 99 (L): H 8.458 8.458 8.378 0.080 RESID 100 (Y): N 117.730 117.730 118.171 -0.441 RESID 100 (Y): HA 3.868 3.868 4.168 -0.300 RESID 100 (Y): C 178.607 178.607 177.760 0.847 RESID 100 (Y): CA 63.505 63.505 61.655 1.850 RESID 100 (Y): CB 38.070 38.070 37.847 0.223 RESID 100 (Y): H 8.941 8.941 8.434 0.507 RESID 101 (H): N 119.797 119.797 118.674 1.123 RESID 101 (H): HA 4.523 4.523 4.320 0.203 RESID 101 (H): C 176.559 176.559 175.716 0.843 RESID 101 (H): CA 61.166 61.166 58.683 2.483 RESID 101 (H): CB 31.451 31.451 29.540 1.911 RESID 101 (H): H 8.610 8.610 8.402 0.208 RESID 102 (L): N 118.531 118.531 116.262 2.269 RESID 102 (L): HA 3.805 3.805 4.014 -0.209 RESID 102 (L): C 179.429 179.429 178.627 0.802 RESID 102 (L): CA 57.882 57.882 55.530 2.352 RESID 102 (L): CB 42.020 42.020 42.087 -0.067 RESID 102 (L): H 7.335 7.335 7.282 0.053 RESID 103 (L): N 117.525 117.525 120.645 -3.120 RESID 103 (L): HA 3.739 3.739 3.873 -0.134 RESID 103 (L): C 178.774 178.774 177.800 0.974 RESID 103 (L): CA 58.110 58.110 57.369 0.741 RESID 103 (L): CB 42.030 42.030 40.849 1.181 RESID 103 (L): H 8.465 8.465 7.376 1.089 RESID 104 (A): N 122.967 122.967 119.409 3.558 RESID 104 (A): HA 4.440 4.440 4.643 -0.203 RESID 104 (A): C 182.971 182.971 178.604 4.367 RESID 104 (A): CA 54.971 54.971 53.411 1.560 RESID 104 (A): CB 17.514 17.514 18.778 -1.264 RESID 104 (A): H 8.590 8.590 7.615 0.975 RESID 105 (E): N 122.966 122.966 117.355 5.611 RESID 105 (E): HA 4.002 4.002 4.346 -0.344 RESID 105 (E): C 178.604 178.604 177.867 0.737 RESID 105 (E): CA 59.395 59.395 57.055 2.340 RESID 105 (E): CB 29.794 29.794 29.865 -0.071 RESID 105 (E): H 8.438 8.438 8.123 0.315 RESID 106 (E): N 115.233 115.233 117.609 -2.376 RESID 106 (E): HA 4.405 4.405 4.318 0.087 RESID 106 (E): C 174.792 174.792 176.354 -1.562 RESID 106 (E): CA 55.097 55.097 56.050 -0.953 RESID 106 (E): CB 28.976 28.976 30.001 -1.025 RESID 106 (E): H 7.407 7.407 7.594 -0.187 RESID 107 (K): N 113.470 113.470 113.663 -0.193 RESID 107 (K): HA 4.061 4.061 4.009 0.052 RESID 107 (K): C 176.354 176.354 176.455 -0.101 RESID 107 (K): CA 57.158 57.158 57.152 0.006 RESID 107 (K): CB 28.274 28.274 29.320 -1.046 RESID 107 (K): H 8.007 8.007 7.668 0.339 RESID 108 (L): N 116.464 116.464 117.199 -0.735 RESID 108 (L): HA 4.365 4.365 4.250 0.115 RESID 108 (L): C 175.618 175.618 176.643 -1.025 RESID 108 (L): CA 55.105 55.105 56.065 -0.960 RESID 108 (L): CB 42.410 42.410 42.669 -0.259 RESID 108 (L): H 8.486 8.486 7.625 0.861 RESID 109 (C): N 112.678 112.678 116.785 -4.107 RESID 109 (C): HA 4.996 4.996 4.849 0.147 RESID 109 (C): CA 54.523 54.523 55.901 -1.379 RESID 109 (C): CB 28.860 28.860 30.888 -2.028 RESID 109 (C): H 7.456 7.456 7.490 -0.034 RESID 110 (P): HA 4.560 4.560 4.570 -0.010 RESID 110 (P): C 177.619 177.619 177.713 -0.094 RESID 110 (P): CA 62.725 62.725 62.418 0.307 RESID 110 (P): CB 32.413 32.413 32.555 -0.142 RESID 111 (A): N 126.794 126.794 125.084 1.710 RESID 111 (A): HA 3.971 3.971 3.988 -0.017 RESID 111 (A): C 179.200 179.200 179.450 -0.250 RESID 111 (A): CA 55.301 55.301 54.586 0.715 RESID 111 (A): CB 17.909 17.909 18.195 -0.286 RESID 111 (A): H 8.966 8.966 8.734 0.232 RESID 112 (S): N 111.548 111.548 115.043 -3.495 RESID 112 (S): HA 4.265 4.265 4.112 0.153 RESID 112 (S): C 176.764 176.764 176.132 0.632 RESID 112 (S): CA 60.887 60.887 61.848 -0.961 RESID 112 (S): CB 61.877 61.877 62.630 -0.753 RESID 112 (S): H 8.382 8.382 8.284 0.098 RESID 113 (L): N 120.782 120.782 121.515 -0.733 RESID 113 (L): HA 4.196 4.196 4.175 0.021 RESID 113 (L): C 179.317 179.317 177.986 1.331 RESID 113 (L): CA 57.368 57.368 57.163 0.205 RESID 113 (L): CB 42.376 42.376 40.896 1.480 RESID 113 (L): H 7.447 7.447 8.224 -0.777 RESID 114 (R): N 119.705 119.705 120.044 -0.339 RESID 114 (R): HA 4.075 4.075 3.714 0.361 RESID 114 (R): C 177.762 177.762 178.309 -0.547 RESID 114 (R): CA 59.708 59.708 59.827 -0.118 RESID 114 (R): CB 27.948 27.948 29.826 -1.879 RESID 114 (R): H 7.196 7.196 8.008 -0.812 RESID 115 (D): N 121.346 121.346 119.205 2.141 RESID 115 (D): HA 4.833 4.833 4.621 0.212 RESID 115 (D): C 178.631 178.631 178.599 0.032 RESID 115 (D): CA 58.149 58.149 58.135 0.014 RESID 115 (D): CB 39.862 39.862 40.344 -0.482 RESID 115 (D): H 7.857 7.857 7.972 -0.115 RESID 116 (V): N 118.999 118.999 120.421 -1.422 RESID 116 (V): HA 3.805 3.805 3.600 0.205 RESID 116 (V): C 178.229 178.229 177.823 0.406 RESID 116 (V): CA 66.186 66.186 66.192 -0.006 RESID 116 (V): CB 32.101 32.101 31.630 0.472 RESID 116 (V): H 8.106 8.106 7.385 0.721 RESID 117 (A): N 121.897 121.897 122.771 -0.874 RESID 117 (A): HA 3.823 3.823 3.948 -0.125 RESID 117 (A): C 181.836 181.836 179.509 2.327 RESID 117 (A): CA 55.590 55.590 54.975 0.615 RESID 117 (A): CB 18.080 18.080 18.295 -0.215 RESID 117 (A): H 8.166 8.166 8.256 -0.090 RESID 118 (Y): N 119.200 119.200 118.903 0.297 RESID 118 (Y): HA 3.993 3.993 4.032 -0.039 RESID 118 (Y): C 178.365 178.365 178.440 -0.075 RESID 118 (Y): CA 65.149 65.149 60.485 4.664 RESID 118 (Y): CB 38.308 38.308 37.953 0.355 RESID 118 (Y): H 8.753 8.753 7.989 0.764 RESID 119 (Q): N 120.500 120.500 117.979 2.521 RESID 119 (Q): HA 3.979 3.979 3.824 0.155 RESID 119 (Q): C 179.265 179.265 178.441 0.824 RESID 119 (Q): CA 60.011 60.011 59.336 0.675 RESID 119 (Q): CB 28.352 28.352 28.377 -0.025 RESID 119 (Q): H 8.767 8.767 8.554 0.213 RESID 120 (E): N 119.710 119.710 117.600 2.110 RESID 120 (E): HA 4.239 4.239 4.025 0.214 RESID 120 (E): C 179.361 179.361 178.455 0.906 RESID 120 (E): CA 58.524 58.524 58.995 -0.471 RESID 120 (E): CB 29.108 29.108 29.215 -0.107 RESID 120 (E): H 8.468 8.468 7.974 0.494 RESID 121 (A): N 124.916 124.916 120.766 4.150 RESID 121 (A): HA 4.270 4.270 4.229 0.041 RESID 121 (A): C 178.468 178.468 179.620 -1.152 RESID 121 (A): CA 54.939 54.939 54.582 0.357 RESID 121 (A): CB 16.919 16.919 18.400 -1.481 RESID 121 (A): H 7.858 7.858 7.956 -0.098 RESID 122 (V): N 119.263 119.263 119.573 -0.310 RESID 122 (V): HA 3.269 3.269 3.478 -0.209 RESID 122 (V): C 178.487 178.487 177.727 0.760 RESID 122 (V): CA 67.130 67.130 66.400 0.730 RESID 122 (V): CB 31.467 31.467 31.319 0.148 RESID 122 (V): H 8.480 8.480 8.091 0.389 RESID 123 (R): N 121.580 121.580 119.333 2.247 RESID 123 (R): HA 3.949 3.949 4.154 -0.205 RESID 123 (R): C 179.253 179.253 178.605 0.648 RESID 123 (R): CA 60.050 60.050 57.941 2.108 RESID 123 (R): CB 30.044 30.044 28.612 1.432 RESID 123 (R): H 8.315 8.315 7.732 0.583 RESID 124 (T): N 117.270 117.270 116.192 1.078 RESID 124 (T): HA 3.842 3.842 4.016 -0.174 RESID 124 (T): C 177.007 177.007 176.696 0.311 RESID 124 (T): CA 67.265 67.265 66.538 0.727 RESID 124 (T): CB 68.514 68.514 68.491 0.023 RESID 124 (T): H 8.245 8.245 7.638 0.607 RESID 125 (L): N 122.795 122.795 120.306 2.489 RESID 125 (L): HA 3.963 3.963 4.243 -0.280 RESID 125 (L): C 179.697 179.697 178.713 0.984 RESID 125 (L): CA 61.502 61.502 57.042 4.460 RESID 125 (L): CB 41.388 41.388 41.728 -0.340 RESID 125 (L): H 8.559 8.559 7.483 1.076 RESID 126 (S): N 114.738 114.738 115.258 -0.520 RESID 126 (S): HA 4.279 4.279 3.969 0.310 RESID 126 (S): C 178.291 178.291 177.040 1.251 RESID 126 (S): CA 61.747 61.747 61.684 0.064 RESID 126 (S): CB 62.745 62.745 63.014 -0.269 RESID 126 (S): H 8.730 8.730 8.249 0.481 RESID 127 (S): N 117.148 117.148 118.282 -1.134 RESID 127 (S): HA 4.319 4.319 4.170 0.149 RESID 127 (S): C 174.474 174.474 175.984 -1.510 RESID 127 (S): CA 61.392 61.392 61.062 0.330 RESID 127 (S): CB 63.190 63.190 63.084 0.106 RESID 127 (S): H 8.018 8.018 8.605 -0.587 RESID 128 (R): N 116.741 116.741 117.653 -0.912 RESID 128 (R): HA 4.769 4.769 4.422 0.347 RESID 128 (R): C 174.919 174.919 175.594 -0.675 RESID 128 (R): CA 54.534 54.534 55.559 -1.025 RESID 128 (R): CB 30.715 30.715 29.557 1.158 RESID 128 (R): H 7.086 7.086 7.643 -0.557 RESID 129 (D): N 120.967 120.967 119.857 1.110 RESID 129 (D): HA 4.338 4.338 4.271 0.067 RESID 129 (D): C 175.052 175.052 175.472 -0.420 RESID 129 (D): CA 55.105 55.105 55.304 -0.199 RESID 129 (D): CB 39.381 39.381 39.820 -0.439 RESID 129 (D): H 8.020 8.020 8.032 -0.012 RESID 130 (D): N 117.331 117.331 117.247 0.084 RESID 130 (D): HA 4.494 4.494 4.285 0.209 RESID 130 (D): C 178.975 178.975 177.752 1.223 RESID 130 (D): CA 55.234 55.234 55.188 0.046 RESID 130 (D): CB 45.115 45.115 41.606 3.509 RESID 130 (D): H 7.825 7.825 7.675 0.150 RESID 131 (H): N 127.457 127.457 118.971 8.486 RESID 131 (H): HA 4.625 4.625 4.435 0.190 RESID 131 (H): C 176.258 176.258 174.371 1.887 RESID 131 (H): CA 58.290 58.290 57.342 0.948 RESID 131 (H): CB 29.040 29.040 29.910 -0.870 RESID 131 (H): H 9.221 9.221 8.301 0.920 RESID 132 (R): N 120.735 120.735 116.694 4.041 RESID 132 (R): HA 4.618 4.618 4.638 -0.020 RESID 132 (R): C 175.687 175.687 176.711 -1.024 RESID 132 (R): CA 55.707 55.707 55.432 0.275 RESID 132 (R): CB 29.267 29.267 30.488 -1.221 RESID 132 (R): H 9.479 9.479 7.761 1.718 RESID 133 (L): N 120.131 120.131 123.569 -3.438 RESID 133 (L): HA 3.675 3.675 3.913 -0.238 RESID 133 (L): C 177.272 177.272 177.866 -0.594 RESID 133 (L): CA 58.704 58.704 58.536 0.168 RESID 133 (L): CB 42.026 42.026 41.082 0.944 RESID 133 (L): H 7.660 7.660 7.557 0.103 RESID 134 (G): N 105.830 105.830 105.881 -0.051 RESID 134 (G): C 176.033 176.033 175.908 0.125 RESID 134 (G): CA 47.300 47.300 47.517 -0.217 RESID 134 (G): H 8.645 8.645 8.862 -0.217 RESID 135 (E): N 123.418 123.418 120.082 3.336 RESID 135 (E): HA 4.162 4.162 4.142 0.020 RESID 135 (E): C 179.586 179.586 178.842 0.744 RESID 135 (E): CA 59.062 59.062 58.291 0.771 RESID 135 (E): CB 29.711 29.711 29.564 0.147 RESID 135 (E): H 7.631 7.631 7.522 0.109 RESID 136 (L): N 122.139 122.139 121.849 0.290 RESID 136 (L): HA 3.695 3.695 3.916 -0.221 RESID 136 (L): C 177.748 177.748 178.263 -0.515 RESID 136 (L): CA 57.835 57.835 57.386 0.449 RESID 136 (L): CB 39.188 39.188 41.274 -2.086 RESID 136 (L): H 7.799 7.799 8.307 -0.508 RESID 137 (Q): N 118.421 118.421 116.401 2.020 RESID 137 (Q): HA 3.669 3.669 3.837 -0.168 RESID 137 (Q): C 178.731 178.731 177.406 1.325 RESID 137 (Q): CA 60.022 60.022 58.020 2.002 RESID 137 (Q): CB 28.433 28.433 27.881 0.552 RESID 137 (Q): H 9.050 9.050 8.023 1.027 RESID 138 (D): N 119.712 119.712 116.799 2.913 RESID 138 (D): HA 4.324 4.324 4.540 -0.216 RESID 138 (D): C 177.749 177.749 176.660 1.089 RESID 138 (D): CA 57.530 57.530 54.686 2.844 RESID 138 (D): CB 40.716 40.716 41.083 -0.367 RESID 138 (D): H 7.968 7.968 7.817 0.151 RESID 139 (E): N 122.678 122.678 121.289 1.389 RESID 139 (E): HA 3.955 3.955 4.183 -0.228 RESID 139 (E): C 177.616 177.616 177.355 0.261 RESID 139 (E): CA 59.675 59.675 58.402 1.273 RESID 139 (E): CB 31.055 31.055 30.384 0.671 RESID 139 (E): H 7.933 7.933 7.232 0.701 RESID 140 (A): N 120.408 120.408 121.411 -1.003 RESID 140 (A): HA 2.521 2.521 2.362 0.159 RESID 140 (A): C 179.032 179.032 178.232 0.800 RESID 140 (A): CA 54.548 54.548 54.689 -0.141 RESID 140 (A): CB 18.714 18.714 17.903 0.811 RESID 140 (A): H 8.873 8.873 8.162 0.711 RESID 141 (R): N 117.305 117.305 114.666 2.639 RESID 141 (R): HA 3.742 3.742 4.084 -0.342 RESID 141 (R): C 179.049 179.049 177.228 1.821 RESID 141 (R): CA 59.292 59.292 57.489 1.804 RESID 141 (R): CB 29.943 29.943 29.897 0.046 RESID 141 (R): H 8.019 8.019 7.912 0.107 RESID 142 (N): N 116.961 116.961 117.754 -0.793 RESID 142 (N): HA 4.336 4.336 4.524 -0.188 RESID 142 (N): C 177.219 177.219 176.419 0.800 RESID 142 (N): CA 56.168 56.168 55.258 0.910 RESID 142 (N): CB 39.222 39.222 38.112 1.110 RESID 142 (N): H 7.723 7.723 7.702 0.021 RESID 143 (R): N 116.318 116.318 117.293 -0.975 RESID 143 (R): HA 4.001 4.001 4.386 -0.385 RESID 143 (R): C 177.773 177.773 177.259 0.514 RESID 143 (R): CA 57.554 57.554 57.185 0.369 RESID 143 (R): CB 31.080 31.080 30.763 0.317 RESID 143 (R): H 8.141 8.141 8.095 0.046 RESID 144 (C): N 112.833 112.833 115.492 -2.659 RESID 144 (C): HA 4.313 4.313 4.661 -0.348 RESID 144 (C): C 175.801 175.801 175.157 0.644 RESID 144 (C): CA 59.159 59.159 59.785 -0.626 RESID 144 (C): CB 28.555 28.555 29.835 -1.280 RESID 144 (C): H 8.025 8.025 7.729 0.296 RESID 145 (G): N 107.562 107.562 108.722 -1.160 RESID 145 (G): C 174.284 174.284 173.153 1.131 RESID 145 (G): CA 46.023 46.023 45.123 0.900 RESID 145 (G): H 7.594 7.594 8.097 -0.503 RESID 146 (W): N 117.830 117.830 121.106 -3.276 RESID 146 (W): HA 4.716 4.716 4.930 -0.214 RESID 146 (W): C 175.221 175.221 174.584 0.637 RESID 146 (W): CA 55.637 55.637 55.057 0.580 RESID 146 (W): CB 29.723 29.723 30.017 -0.294 RESID 146 (W): H 7.402 7.402 7.655 -0.253 RESID 147 (D): N 119.226 119.226 119.997 -0.771 RESID 147 (D): HA 4.523 4.523 4.598 -0.075 RESID 147 (D): C 175.947 175.947 175.682 0.265 RESID 147 (D): CA 54.157 54.157 52.471 1.686 RESID 147 (D): CB 40.484 40.484 39.060 1.424 RESID 147 (D): H 8.595 8.595 8.479 0.116 RESID 148 (I): N 121.747 121.747 119.975 1.772 RESID 148 (I): HA 3.683 3.683 3.301 0.382 RESID 148 (I): C 175.837 175.837 175.916 -0.079 RESID 148 (I): CA 61.348 61.348 62.192 -0.844 RESID 148 (I): CB 38.323 38.323 37.035 1.288 RESID 148 (I): H 7.697 7.697 6.892 0.805 RESID 149 (A): N 125.370 125.370 119.361 6.009 RESID 149 (A): HA 4.274 4.274 4.137 0.137 RESID 149 (A): C 177.665 177.665 177.630 0.035 RESID 149 (A): CA 52.402 52.402 52.430 -0.028 RESID 149 (A): CB 19.439 19.439 19.222 0.217 RESID 149 (A): H 8.122 8.122 7.860 0.262 RESID 150 (G): N 107.255 107.255 105.751 1.504 RESID 150 (G): C 173.228 173.228 173.805 -0.577 RESID 150 (G): CA 44.969 44.969 44.747 0.222 RESID 150 (G): H 7.981 7.981 7.576 0.405 RESID 151 (D): N 121.130 121.130 120.565 0.565 RESID 151 (D): HA 4.789 4.789 4.675 0.114 RESID 151 (D): CA 52.113 52.113 52.796 -0.683 RESID 151 (D): CB 41.415 41.415 41.252 0.163 RESID 151 (D): H 8.130 8.130 7.888 0.242 RESID 152 (P): HA 4.353 4.353 4.408 -0.055 RESID 152 (P): C 177.633 177.633 176.943 0.690 RESID 152 (P): CA 63.980 63.980 63.194 0.786 RESID 152 (P): CB 31.921 31.921 32.599 -0.678 RESID 153 (G): N 108.092 108.092 107.122 0.970 RESID 153 (G): C 174.336 174.336 174.399 -0.063 RESID 153 (G): CA 45.403 45.403 44.878 0.525 RESID 153 (G): H 8.498 8.498 8.081 0.417 RESID 154 (S): N 115.423 115.423 114.106 1.317 RESID 154 (S): HA 4.420 4.420 4.197 0.224 RESID 154 (S): C 174.223 174.223 173.946 0.277 RESID 154 (S): CA 58.449 58.449 58.363 0.086 RESID 154 (S): CB 63.971 63.971 61.819 2.152 RESID 154 (S): H 7.939 7.939 8.453 -0.514 RESID 155 (I): N 122.386 122.386 117.676 4.710 RESID 155 (I): HA 4.156 4.156 4.642 -0.486 RESID 155 (I): C 175.269 175.269 175.997 -0.728 RESID 155 (I): CA 61.377 61.377 59.817 1.560 RESID 155 (I): CB 38.498 38.498 40.273 -1.775 RESID 155 (I): H 7.971 7.971 7.680 0.291 N HA C CA CB H RESID 2 (A): -1.259 -0.115 1.537 0.312 -1.104 0.124 RESID 3 (C): -1.627 0.283 0.748 -1.060 1.038 -0.114 RESID 4 (T): 4.168 -0.099 -0.015 0.191 0.031 0.506 RESID 5 (G): -1.720 ----- ----- -0.470 ----- -0.492 RESID 6 (P): ----- -0.377 -0.273 0.970 -0.978 ----- RESID 7 (S): 5.606 0.127 -1.494 -0.309 1.334 0.364 RESID 8 (L): -1.238 -0.225 ----- 0.403 -1.109 1.214 RESID 9 (P): ----- -0.372 1.155 0.925 -0.635 ----- RESID 10 (S): -1.115 0.082 -0.014 -0.006 -0.220 -0.479 RESID 11 (A): 4.194 -0.149 -0.376 0.520 -0.860 0.447 RESID 12 (F): -1.721 -0.199 1.340 1.518 -0.674 -0.522 RESID 13 (D): -1.415 -0.136 0.580 -0.419 -0.962 -0.550 RESID 14 (I): 4.071 -0.169 2.051 1.775 -0.460 -0.184 RESID 15 (L): -0.617 -0.231 -0.524 0.146 -0.244 0.349 RESID 16 (G): -1.897 ----- 0.392 0.272 ----- 0.315 RESID 17 (A): 0.174 -0.224 1.120 0.579 0.436 0.252 RESID 18 (A): -0.398 -0.498 1.524 1.457 -1.611 -0.498 RESID 19 (G): -1.491 ----- -0.069 -1.661 ----- 0.025 RESID 20 (Q): -1.959 -0.041 0.145 0.446 0.373 -0.138 RESID 21 (D): 1.400 -0.021 1.158 0.996 0.313 -0.161 RESID 22 (K): 1.927 0.039 0.597 -1.255 -1.091 0.059 RESID 23 (L): -0.390 -0.215 0.127 1.544 0.497 0.311 RESID 24 (L): 0.514 0.224 0.486 0.198 0.503 0.958 RESID 25 (Y): 0.964 0.176 0.634 0.449 -0.528 -0.888 RESID 26 (L): 2.249 0.780 -1.012 0.334 1.021 1.212 RESID 27 (K): 0.715 -0.182 -2.060 0.623 0.225 0.336 RESID 28 (H): -1.812 -0.016 1.631 0.099 0.541 -0.617 RESID 29 (K): 1.938 -0.406 -0.096 1.054 0.562 0.703 RESID 30 (L): -5.480 0.125 -1.815 -1.355 0.457 0.200 RESID 31 (K): 0.566 -0.332 -0.693 -1.561 -0.403 -0.416 RESID 32 (T): 0.935 -0.162 ----- 0.095 0.167 -0.254 RESID 33 (P): ----- -0.436 0.584 0.968 -0.315 ----- RESID 34 (R): 3.512 0.066 ----- 0.244 3.222 -0.067 RESID 35 (P): ----- -0.101 0.731 0.046 1.739 ----- RESID 36 (G): -2.822 ----- 0.197 1.411 ----- 0.351 RESID 37 (C): -2.729 0.174 0.117 -2.060 -0.064 -0.275 RESID 38 (Q): 0.924 -0.350 0.408 2.247 -1.482 0.436 RESID 39 (G): 1.730 ----- -0.560 -0.457 ----- 0.503 RESID 40 (Q): -0.798 -0.252 -0.711 -0.109 -0.069 0.139 RESID 41 (D): -1.516 0.103 0.642 -0.918 -0.790 -0.120 RESID 42 (L): 5.797 -0.116 -0.900 -0.282 -0.008 0.129 RESID 43 (L): -2.069 0.395 -0.129 0.270 -0.890 0.558 RESID 44 (H): 1.051 -0.255 -0.713 3.015 -0.537 0.093 RESID 45 (A): 0.366 -0.417 1.077 1.922 -1.604 -0.589 RESID 46 (M): -0.299 -0.382 1.067 3.296 1.516 0.263 RESID 47 (V): 0.701 -0.312 0.204 2.370 -0.307 0.218 RESID 48 (L): -1.350 -0.075 0.354 0.506 0.704 0.561 RESID 49 (L): 0.229 -0.096 2.444 0.299 0.053 -0.274 RESID 50 (K): 4.337 0.055 -0.059 -2.498 -0.456 0.189 RESID 51 (L): 5.268 -0.047 -1.222 -0.372 0.933 0.254 RESID 52 (G): 3.305 ----- 1.390 1.079 ----- -0.251 RESID 53 (Q): 3.482 -0.082 0.405 -0.126 -1.702 0.478 RESID 54 (E): -2.888 -0.321 1.320 1.622 0.841 -1.051 RESID 55 (T): 0.530 -0.088 -0.259 0.316 -0.268 0.073 RESID 56 (E): 2.296 -0.269 1.729 0.949 0.072 1.068 RESID 57 (A): -0.829 0.067 -0.394 0.588 0.565 0.917 RESID 58 (R): 0.141 -0.146 0.551 1.328 0.043 0.124 RESID 59 (I): 0.233 0.059 1.526 0.294 0.380 -0.154 RESID 60 (S): 2.044 0.104 0.007 0.700 -0.226 -0.006 RESID 61 (L): -2.470 -0.046 1.053 -0.350 -0.574 0.212 RESID 62 (E): 5.113 0.082 1.535 0.792 -0.713 -0.036 RESID 63 (A): -0.148 -0.011 0.723 0.612 -1.072 -0.406 RESID 64 (L): -0.464 -0.052 0.675 0.285 1.711 -0.357 RESID 65 (K): -3.268 0.155 -2.220 -0.360 0.353 -0.796 RESID 66 (A): 1.925 0.013 -0.384 0.007 -0.493 0.340 RESID 67 (D): 0.409 0.283 0.585 -1.888 2.661 0.576 RESID 68 (A): 3.420 -0.376 2.211 1.427 -0.218 0.308 RESID 69 (V): 1.253 -0.187 -0.228 2.025 -0.594 0.274 RESID 70 (A): 0.325 -0.296 1.078 0.321 0.615 -0.047 RESID 71 (R): -1.541 -0.048 -0.352 1.095 0.868 -0.020 RESID 72 (L): 1.392 0.017 0.754 0.611 0.016 -0.205 RESID 73 (V): 2.648 -0.489 0.547 1.261 0.680 -0.160 RESID 74 (A): -2.193 -0.375 -0.107 -0.607 -1.132 -0.064 RESID 75 (R): 1.265 0.083 -0.138 0.812 1.012 0.132 RESID 76 (Q): -3.327 -0.081 2.070 -0.386 -0.666 0.219 RESID 77 (W): -2.997 0.125 -1.912 0.563 -0.123 0.658 RESID 78 (A): -0.353 0.639 -1.598 -2.762 1.975 -0.211 RESID 79 (G): 1.205 ----- -0.329 1.365 ----- 0.133 RESID 80 (V): 0.548 0.142 -0.644 -1.746 -0.376 -0.376 RESID 81 (D): 7.296 0.023 -0.613 -1.146 0.236 0.000 RESID 82 (S): -0.459 0.085 -0.120 -0.877 2.431 -0.031 RESID 83 (T): -0.552 0.347 -0.457 -2.503 0.086 0.179 RESID 84 (E): 2.765 0.175 -0.077 -0.315 0.646 0.436 RESID 85 (D): 2.390 0.272 ----- -0.619 -0.429 -0.121 RESID 86 (P): ----- -0.150 0.444 1.023 1.695 ----- RESID 87 (E): -1.353 0.224 -0.639 -1.312 1.556 -0.046 RESID 88 (E): -2.687 0.296 ----- -1.240 -0.072 0.084 RESID 89 (P): ----- 0.001 ----- 0.072 0.234 ----- RESID 90 (P): ----- 0.005 2.006 -0.062 0.021 ----- RESID 91 (D): 0.114 0.021 0.305 0.762 -0.033 0.411 RESID 92 (V): 0.544 0.175 -0.087 -1.008 -0.150 0.465 RESID 93 (S): 2.830 -0.517 1.541 2.402 -1.747 0.944 RESID 94 (W): 3.270 0.114 0.008 -2.212 1.619 -0.737 RESID 95 (A): 2.466 0.030 0.752 0.290 0.744 -0.335 RESID 96 (V): -2.736 -0.303 -0.753 1.200 0.441 1.517 RESID 97 (A): -0.493 -0.052 -1.138 0.828 -3.861 -0.851 RESID 98 (R): -2.826 -0.155 0.319 1.018 0.178 -0.789 RESID 99 (L): -2.775 -0.154 0.397 0.525 0.053 0.080 RESID 100 (Y): -0.441 -0.300 0.847 1.850 0.223 0.507 RESID 101 (H): 1.123 0.203 0.843 2.483 1.911 0.208 RESID 102 (L): 2.269 -0.209 0.802 2.352 -0.067 0.053 RESID 103 (L): -3.120 -0.134 0.974 0.741 1.181 1.089 RESID 104 (A): 3.558 -0.203 4.367 1.560 -1.264 0.975 RESID 105 (E): 5.611 -0.344 0.737 2.340 -0.071 0.315 RESID 106 (E): -2.376 0.087 -1.562 -0.953 -1.025 -0.187 RESID 107 (K): -0.193 0.052 -0.101 0.006 -1.046 0.339 RESID 108 (L): -0.735 0.115 -1.025 -0.960 -0.259 0.861 RESID 109 (C): -4.107 0.147 ----- -1.379 -2.028 -0.034 RESID 110 (P): ----- -0.010 -0.094 0.307 -0.142 ----- RESID 111 (A): 1.710 -0.017 -0.250 0.715 -0.286 0.232 RESID 112 (S): -3.495 0.153 0.632 -0.961 -0.753 0.098 RESID 113 (L): -0.733 0.021 1.331 0.205 1.480 -0.777 RESID 114 (R): -0.339 0.361 -0.547 -0.118 -1.879 -0.812 RESID 115 (D): 2.141 0.212 0.032 0.014 -0.482 -0.115 RESID 116 (V): -1.422 0.205 0.406 -0.006 0.472 0.721 RESID 117 (A): -0.874 -0.125 2.327 0.615 -0.215 -0.090 RESID 118 (Y): 0.297 -0.039 -0.075 4.664 0.355 0.764 RESID 119 (Q): 2.521 0.155 0.824 0.675 -0.025 0.213 RESID 120 (E): 2.110 0.214 0.906 -0.471 -0.107 0.494 RESID 121 (A): 4.150 0.041 -1.152 0.357 -1.481 -0.098 RESID 122 (V): -0.310 -0.209 0.760 0.730 0.148 0.389 RESID 123 (R): 2.247 -0.205 0.648 2.108 1.432 0.583 RESID 124 (T): 1.078 -0.174 0.311 0.727 0.023 0.607 RESID 125 (L): 2.489 -0.280 0.984 4.460 -0.340 1.076 RESID 126 (S): -0.520 0.310 1.251 0.064 -0.269 0.481 RESID 127 (S): -1.134 0.149 -1.510 0.330 0.106 -0.587 RESID 128 (R): -0.912 0.347 -0.675 -1.025 1.158 -0.557 RESID 129 (D): 1.110 0.067 -0.420 -0.199 -0.439 -0.012 RESID 130 (D): 0.084 0.209 1.223 0.046 3.509 0.150 RESID 131 (H): 8.486 0.190 1.887 0.948 -0.870 0.920 RESID 132 (R): 4.041 -0.020 -1.024 0.275 -1.221 1.718 RESID 133 (L): -3.438 -0.238 -0.594 0.168 0.944 0.103 RESID 134 (G): -0.051 ----- 0.125 -0.217 ----- -0.217 RESID 135 (E): 3.336 0.020 0.744 0.771 0.147 0.109 RESID 136 (L): 0.290 -0.221 -0.515 0.449 -2.086 -0.508 RESID 137 (Q): 2.020 -0.168 1.325 2.002 0.552 1.027 RESID 138 (D): 2.913 -0.216 1.089 2.844 -0.367 0.151 RESID 139 (E): 1.389 -0.228 0.261 1.273 0.671 0.701 RESID 140 (A): -1.003 0.159 0.800 -0.141 0.811 0.711 RESID 141 (R): 2.639 -0.342 1.821 1.804 0.046 0.107 RESID 142 (N): -0.793 -0.188 0.800 0.910 1.110 0.021 RESID 143 (R): -0.975 -0.385 0.514 0.369 0.317 0.046 RESID 144 (C): -2.659 -0.348 0.644 -0.626 -1.280 0.296 RESID 145 (G): -1.160 ----- 1.131 0.900 ----- -0.503 RESID 146 (W): -3.276 -0.214 0.637 0.580 -0.294 -0.253 RESID 147 (D): -0.771 -0.075 0.265 1.686 1.424 0.116 RESID 148 (I): 1.772 0.382 -0.079 -0.844 1.288 0.805 RESID 149 (A): 6.009 0.137 0.035 -0.028 0.217 0.262 RESID 150 (G): 1.504 ----- -0.577 0.222 ----- 0.405 RESID 151 (D): 0.565 0.114 ----- -0.683 0.163 0.242 RESID 152 (P): ----- -0.055 0.690 0.786 -0.678 ----- RESID 153 (G): 0.970 ----- -0.063 0.525 ----- 0.417 RESID 154 (S): 1.317 0.224 0.277 0.086 2.152 -0.514 RESID 155 (I): 4.710 -0.486 -0.728 1.560 -1.775 0.291 DATA CS_STAT_INFO N RMS: 2.512 ppm Count: 146 Average Difference: -0.522 +/- 2.465 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 166 Average Difference: 0.020 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 146 Average Difference: -0.304 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 155 Average Difference: -0.381 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 144 Average Difference: -0.056 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 146 Average Difference: -0.141 +/- 0.500 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 122.233 0.345 RESID 1 (M): HA 4.438 4.438 4.671 -0.233 RESID 1 (M): C 175.498 175.498 175.573 -0.075 RESID 1 (M): CA 55.209 55.209 55.747 -0.538 RESID 1 (M): CB 33.127 33.127 32.987 0.140 RESID 1 (M): H 8.334 8.334 8.535 -0.201 RESID 2 (A): N 125.676 125.676 127.661 -1.985 RESID 2 (A): HA 4.321 4.321 4.743 -0.422 RESID 2 (A): C 177.475 177.475 176.167 1.308 RESID 2 (A): CA 52.543 52.543 51.641 0.902 RESID 2 (A): CB 19.224 19.224 20.351 -1.127 RESID 2 (A): H 8.413 8.413 8.720 -0.307 RESID 3 (C): N 118.706 118.706 119.502 -0.796 RESID 3 (C): HA 4.582 4.582 4.737 -0.155 RESID 3 (C): C 174.779 174.779 173.881 0.898 RESID 3 (C): CA 58.348 58.348 59.383 -1.035 RESID 3 (C): CB 28.183 28.183 28.280 -0.097 RESID 3 (C): H 8.396 8.396 8.547 -0.151 RESID 4 (T): N 115.763 115.763 114.178 1.585 RESID 4 (T): HA 4.377 4.377 4.616 -0.239 RESID 4 (T): C 174.653 174.653 174.265 0.388 RESID 4 (T): CA 61.719 61.719 60.589 1.130 RESID 4 (T): CB 69.767 69.767 70.811 -1.044 RESID 4 (T): H 8.211 8.211 7.544 0.667 RESID 5 (G): N 110.808 110.808 112.185 -1.377 RESID 5 (G): CA 44.433 44.433 45.046 -0.613 RESID 5 (G): H 8.222 8.222 8.542 -0.320 RESID 6 (P): HA 4.189 4.189 4.558 -0.369 RESID 6 (P): C 175.723 175.723 175.783 -0.060 RESID 6 (P): CA 63.210 63.210 62.296 0.914 RESID 6 (P): CB 31.090 31.090 32.824 -1.734 RESID 7 (S): N 115.811 115.811 111.082 4.729 RESID 7 (S): HA 4.607 4.607 4.572 0.035 RESID 7 (S): C 173.309 173.309 174.889 -1.580 RESID 7 (S): CA 57.647 57.647 56.926 0.721 RESID 7 (S): CB 65.566 65.566 64.872 0.694 RESID 7 (S): H 8.078 8.078 7.487 0.591 RESID 8 (L): N 121.865 121.865 123.974 -2.109 RESID 8 (L): HA 4.303 4.303 4.512 -0.209 RESID 8 (L): CA 59.649 59.649 59.724 -0.075 RESID 8 (L): CB 39.579 39.579 41.206 -1.627 RESID 8 (L): H 9.890 9.890 8.862 1.028 RESID 9 (P): HA 4.561 4.561 4.916 -0.355 RESID 9 (P): C 179.805 179.805 178.778 1.027 RESID 9 (P): CA 66.441 66.441 65.615 0.826 RESID 9 (P): CB 31.042 31.042 31.354 -0.312 RESID 10 (S): N 114.120 114.120 115.545 -1.425 RESID 10 (S): HA 4.356 4.356 4.199 0.157 RESID 10 (S): C 176.255 176.255 176.499 -0.244 RESID 10 (S): CA 62.273 62.273 62.236 0.037 RESID 10 (S): CB 62.789 62.789 62.775 0.014 RESID 10 (S): H 7.984 7.984 8.529 -0.545 RESID 11 (A): N 126.630 126.630 123.520 3.110 RESID 11 (A): HA 3.749 3.749 3.917 -0.168 RESID 11 (A): C 179.178 179.178 179.291 -0.113 RESID 11 (A): CA 55.193 55.193 54.946 0.247 RESID 11 (A): CB 17.365 17.365 18.296 -0.931 RESID 11 (A): H 8.407 8.407 8.019 0.388 RESID 12 (F): N 116.698 116.698 118.450 -1.752 RESID 12 (F): HA 3.937 3.937 4.082 -0.145 RESID 12 (F): C 178.386 178.386 177.288 1.098 RESID 12 (F): CA 62.011 62.011 60.938 1.073 RESID 12 (F): CB 38.775 38.775 39.069 -0.294 RESID 12 (F): H 7.743 7.743 7.493 0.250 RESID 13 (D): N 119.884 119.884 121.035 -1.151 RESID 13 (D): HA 4.402 4.402 4.507 -0.105 RESID 13 (D): C 179.625 179.625 179.052 0.573 RESID 13 (D): CA 57.354 57.354 57.636 -0.282 RESID 13 (D): CB 40.257 40.257 40.981 -0.724 RESID 13 (D): H 7.914 7.914 8.539 -0.625 RESID 14 (I): N 123.303 123.303 118.729 4.574 RESID 14 (I): HA 3.640 3.640 3.778 -0.138 RESID 14 (I): C 179.123 179.123 177.355 1.768 RESID 14 (I): CA 65.438 65.438 64.249 1.189 RESID 14 (I): CB 37.466 37.466 38.009 -0.543 RESID 14 (I): H 8.115 8.115 8.057 0.058 RESID 15 (L): N 118.621 118.621 118.790 -0.169 RESID 15 (L): HA 3.846 3.846 4.102 -0.256 RESID 15 (L): C 178.603 178.603 178.887 -0.284 RESID 15 (L): CA 57.504 57.504 57.400 0.104 RESID 15 (L): CB 42.035 42.035 42.021 0.014 RESID 15 (L): H 7.648 7.648 7.532 0.116 RESID 16 (G): N 103.419 103.419 106.013 -2.594 RESID 16 (G): C 175.087 175.087 175.381 -0.294 RESID 16 (G): CA 46.778 46.778 46.241 0.537 RESID 16 (G): H 8.219 8.219 7.897 0.322 RESID 17 (A): N 121.895 121.895 122.785 -0.890 RESID 17 (A): HA 4.381 4.381 4.448 -0.067 RESID 17 (A): C 178.051 178.051 177.538 0.513 RESID 17 (A): CA 52.239 52.239 52.591 -0.352 RESID 17 (A): CB 18.869 18.869 18.151 0.719 RESID 17 (A): H 7.607 7.607 7.517 0.090 RESID 18 (A): N 121.318 121.318 121.433 -0.115 RESID 18 (A): HA 4.120 4.120 4.386 -0.266 RESID 18 (A): C 178.427 178.427 177.258 1.169 RESID 18 (A): CA 54.002 54.002 53.192 0.810 RESID 18 (A): CB 19.091 19.091 20.326 -1.235 RESID 18 (A): H 7.474 7.474 7.435 0.039 RESID 19 (G): N 104.401 104.401 105.107 -0.706 RESID 19 (G): C 173.477 173.477 173.756 -0.279 RESID 19 (G): CA 44.041 44.041 45.360 -1.319 RESID 19 (G): H 7.624 7.624 7.586 0.038 RESID 20 (Q): N 120.141 120.141 122.559 -2.418 RESID 20 (Q): HA 3.810 3.810 3.878 -0.068 RESID 20 (Q): C 177.255 177.255 177.573 -0.318 RESID 20 (Q): CA 60.028 60.028 59.081 0.946 RESID 20 (Q): CB 29.092 29.092 28.508 0.584 RESID 20 (Q): H 8.553 8.553 8.759 -0.206 RESID 21 (D): N 116.957 116.957 117.114 -0.157 RESID 21 (D): HA 4.353 4.353 4.436 -0.083 RESID 21 (D): C 179.392 179.392 178.069 1.323 RESID 21 (D): CA 57.833 57.833 57.403 0.430 RESID 21 (D): CB 39.786 39.786 39.653 0.133 RESID 21 (D): H 8.523 8.523 8.679 -0.156 RESID 22 (K): N 121.936 121.936 119.345 2.591 RESID 22 (K): HA 4.311 4.311 4.248 0.063 RESID 22 (K): C 178.862 178.862 178.690 0.172 RESID 22 (K): CA 57.487 57.487 58.841 -1.354 RESID 22 (K): CB 30.907 30.907 32.061 -1.154 RESID 22 (K): H 8.155 8.155 8.262 -0.107 RESID 23 (L): N 119.132 119.132 119.956 -0.824 RESID 23 (L): HA 4.001 4.001 4.064 -0.063 RESID 23 (L): C 178.787 178.787 178.769 0.018 RESID 23 (L): CA 58.360 58.360 57.607 0.753 RESID 23 (L): CB 41.243 41.243 41.079 0.164 RESID 23 (L): H 8.174 8.174 7.725 0.449 RESID 24 (L): N 120.186 120.186 119.589 0.597 RESID 24 (L): HA 3.930 3.930 3.801 0.129 RESID 24 (L): C 179.604 179.604 179.186 0.418 RESID 24 (L): CA 58.249 58.249 57.770 0.479 RESID 24 (L): CB 41.648 41.648 40.062 1.586 RESID 24 (L): H 8.628 8.628 7.513 1.115 RESID 25 (Y): N 121.109 121.109 120.604 0.505 RESID 25 (Y): HA 4.420 4.420 4.212 0.208 RESID 25 (Y): C 178.204 178.204 178.007 0.197 RESID 25 (Y): CA 60.727 60.727 60.988 -0.261 RESID 25 (Y): CB 37.439 37.439 37.825 -0.386 RESID 25 (Y): H 7.720 7.720 8.779 -1.059 RESID 26 (L): N 121.381 121.381 118.920 2.461 RESID 26 (L): HA 3.722 3.722 2.908 0.815 RESID 26 (L): C 177.963 177.963 179.025 -1.062 RESID 26 (L): CA 57.609 57.609 57.556 0.053 RESID 26 (L): CB 42.090 42.090 41.106 0.984 RESID 26 (L): H 8.533 8.533 7.607 0.926 RESID 27 (K): N 120.589 120.589 119.684 0.905 RESID 27 (K): HA 3.648 3.648 3.859 -0.211 RESID 27 (K): C 176.817 176.817 178.970 -2.153 RESID 27 (K): CA 59.880 59.880 59.132 0.748 RESID 27 (K): CB 32.131 32.131 31.890 0.241 RESID 27 (K): H 8.695 8.695 8.292 0.403 RESID 28 (H): N 113.296 113.296 115.551 -2.255 RESID 28 (H): HA 4.396 4.396 4.454 -0.058 RESID 28 (H): C 177.753 177.753 176.688 1.065 RESID 28 (H): CA 58.518 58.518 58.307 0.211 RESID 28 (H): CB 30.131 30.131 29.686 0.445 RESID 28 (H): H 7.097 7.097 7.885 -0.788 RESID 29 (K): N 120.962 120.962 120.028 0.934 RESID 29 (K): HA 3.833 3.833 4.245 -0.412 RESID 29 (K): C 178.988 178.988 178.403 0.585 RESID 29 (K): CA 59.001 59.001 58.423 0.578 RESID 29 (K): CB 33.765 33.765 33.457 0.308 RESID 29 (K): H 8.326 8.326 7.729 0.597 RESID 30 (L): N 113.735 113.735 118.327 -4.592 RESID 30 (L): HA 4.148 4.148 3.883 0.265 RESID 30 (L): C 175.849 175.849 177.997 -2.148 RESID 30 (L): CA 55.251 55.251 56.182 -0.931 RESID 30 (L): CB 41.460 41.460 40.766 0.694 RESID 30 (L): H 8.390 8.390 8.273 0.117 RESID 31 (K): N 116.451 116.451 116.674 -0.223 RESID 31 (K): HA 3.640 3.640 3.981 -0.341 RESID 31 (K): C 176.422 176.422 177.307 -0.885 RESID 31 (K): CA 56.562 56.562 58.239 -1.677 RESID 31 (K): CB 32.147 32.147 32.563 -0.416 RESID 31 (K): H 6.864 6.864 7.433 -0.569 RESID 32 (T): N 116.245 116.245 115.060 1.185 RESID 32 (T): HA 4.492 4.492 4.746 -0.254 RESID 32 (T): CA 59.774 59.774 59.826 -0.052 RESID 32 (T): CB 69.772 69.772 70.258 -0.486 RESID 32 (T): H 7.208 7.208 7.491 -0.283 RESID 33 (P): HA 4.228 4.228 4.704 -0.476 RESID 33 (P): C 176.358 176.358 175.651 0.707 RESID 33 (P): CA 63.381 63.381 62.274 1.107 RESID 33 (P): CB 32.235 32.235 32.571 -0.336 RESID 34 (R): N 123.301 123.301 119.342 3.959 RESID 34 (R): HA 4.740 4.740 4.687 0.053 RESID 34 (R): CA 53.276 53.276 53.128 0.148 RESID 34 (R): CB 32.121 32.121 28.930 3.191 RESID 34 (R): H 8.454 8.454 8.527 -0.073 RESID 35 (P): HA 4.337 4.337 4.442 -0.105 RESID 35 (P): C 177.915 177.915 177.213 0.702 RESID 35 (P): CA 63.486 63.486 63.337 0.149 RESID 35 (P): CB 31.830 31.830 30.273 1.556 RESID 36 (G): N 110.579 110.579 112.617 -2.038 RESID 36 (G): C 174.396 174.396 174.416 -0.020 RESID 36 (G): CA 45.990 45.990 44.733 1.257 RESID 36 (G): H 8.818 8.818 8.339 0.479 RESID 37 (C): N 118.222 118.222 120.716 -2.494 RESID 37 (C): HA 4.696 4.696 4.547 0.149 RESID 37 (C): C 174.123 174.123 175.013 -0.890 RESID 37 (C): CA 58.205 58.205 60.277 -2.072 RESID 37 (C): CB 27.965 27.965 28.372 -0.407 RESID 37 (C): H 7.714 7.714 7.824 -0.110 RESID 38 (Q): N 123.427 123.427 123.781 -0.354 RESID 38 (Q): HA 4.305 4.305 4.429 -0.124 RESID 38 (Q): C 176.276 176.276 176.256 0.020 RESID 38 (Q): CA 57.749 57.749 55.993 1.756 RESID 38 (Q): CB 28.685 28.685 29.835 -1.150 RESID 38 (Q): H 8.822 8.822 8.779 0.043 RESID 39 (G): N 109.239 109.239 108.308 0.931 RESID 39 (G): C 174.870 174.870 175.309 -0.439 RESID 39 (G): CA 45.151 45.151 45.788 -0.637 RESID 39 (G): H 8.804 8.804 8.616 0.188 RESID 40 (Q): N 119.686 119.686 120.022 -0.336 RESID 40 (Q): HA 3.808 3.808 4.062 -0.254 RESID 40 (Q): C 176.371 176.371 177.169 -0.798 RESID 40 (Q): CA 59.556 59.556 59.382 0.174 RESID 40 (Q): CB 28.727 28.727 28.943 -0.216 RESID 40 (Q): H 8.393 8.393 8.272 0.121 RESID 41 (D): N 118.745 118.745 119.507 -0.762 RESID 41 (D): HA 4.423 4.423 4.357 0.066 RESID 41 (D): C 178.998 178.998 178.267 0.731 RESID 41 (D): CA 56.380 56.380 57.297 -0.917 RESID 41 (D): CB 39.338 39.338 40.272 -0.934 RESID 41 (D): H 8.378 8.378 8.578 -0.200 RESID 42 (L): N 124.709 124.709 119.206 5.503 RESID 42 (L): HA 3.943 3.943 4.052 -0.109 RESID 42 (L): C 177.927 177.927 178.671 -0.744 RESID 42 (L): CA 57.422 57.422 57.881 -0.459 RESID 42 (L): CB 41.248 41.248 41.950 -0.702 RESID 42 (L): H 8.112 8.112 7.614 0.498 RESID 43 (L): N 118.567 118.567 119.345 -0.778 RESID 43 (L): HA 4.106 4.106 3.712 0.394 RESID 43 (L): C 178.079 178.079 178.199 -0.120 RESID 43 (L): CA 57.399 57.399 56.901 0.498 RESID 43 (L): CB 40.594 40.594 41.196 -0.602 RESID 43 (L): H 8.000 8.000 7.505 0.495 RESID 44 (H): N 118.301 118.301 117.474 0.827 RESID 44 (H): HA 3.696 3.696 3.956 -0.260 RESID 44 (H): C 175.892 175.892 176.600 -0.708 RESID 44 (H): CA 61.411 61.411 58.370 3.041 RESID 44 (H): CB 29.643 29.643 30.178 -0.535 RESID 44 (H): H 8.680 8.680 8.340 0.340 RESID 45 (A): N 119.693 119.693 119.070 0.623 RESID 45 (A): HA 3.833 3.833 4.284 -0.451 RESID 45 (A): C 179.114 179.114 177.892 1.222 RESID 45 (A): CA 55.773 55.773 53.597 2.176 RESID 45 (A): CB 17.386 17.386 19.004 -1.618 RESID 45 (A): H 7.446 7.446 8.120 -0.674 RESID 46 (M): N 116.005 116.005 116.388 -0.383 RESID 46 (M): HA 3.775 3.775 4.193 -0.418 RESID 46 (M): C 177.728 177.728 176.571 1.157 RESID 46 (M): CA 60.106 60.106 56.646 3.460 RESID 46 (M): CB 33.824 33.824 32.324 1.500 RESID 46 (M): H 7.864 7.864 7.437 0.427 RESID 47 (V): N 121.171 121.171 120.162 1.009 RESID 47 (V): HA 3.244 3.244 3.589 -0.345 RESID 47 (V): C 177.376 177.376 177.042 0.334 RESID 47 (V): CA 67.275 67.275 64.769 2.506 RESID 47 (V): CB 31.207 31.207 32.103 -0.896 RESID 47 (V): H 8.403 8.403 7.574 0.829 RESID 48 (L): N 117.798 117.798 119.904 -2.106 RESID 48 (L): HA 3.748 3.748 3.880 -0.132 RESID 48 (L): C 179.538 179.538 179.232 0.306 RESID 48 (L): CA 58.339 58.339 57.955 0.384 RESID 48 (L): CB 41.153 41.153 40.345 0.808 RESID 48 (L): H 7.823 7.823 7.322 0.501 RESID 49 (L): N 118.085 118.085 118.469 -0.384 RESID 49 (L): HA 3.819 3.819 3.979 -0.160 RESID 49 (L): C 181.440 181.440 178.997 2.443 RESID 49 (L): CA 58.306 58.306 58.294 0.012 RESID 49 (L): CB 41.133 41.133 41.414 -0.281 RESID 49 (L): H 7.844 7.844 8.200 -0.356 RESID 50 (K): N 120.240 120.240 117.542 2.698 RESID 50 (K): HA 4.165 4.165 4.066 0.099 RESID 50 (K): C 178.310 178.310 178.184 0.126 RESID 50 (K): CA 56.179 56.179 58.865 -2.686 RESID 50 (K): CB 31.135 31.135 31.938 -0.802 RESID 50 (K): H 8.125 8.125 7.952 0.173 RESID 51 (L): N 120.032 120.032 117.632 2.400 RESID 51 (L): HA 4.311 4.311 4.321 -0.010 RESID 51 (L): C 177.207 177.207 178.381 -1.174 RESID 51 (L): CA 55.371 55.371 56.173 -0.802 RESID 51 (L): CB 43.630 43.630 42.787 0.843 RESID 51 (L): H 8.025 8.025 7.855 0.170 RESID 52 (G): N 108.071 108.071 104.378 3.693 RESID 52 (G): C 175.160 175.160 173.706 1.454 RESID 52 (G): CA 45.674 45.674 44.821 0.853 RESID 52 (G): H 7.900 7.900 8.198 -0.298 RESID 53 (Q): N 122.790 122.790 119.914 2.876 RESID 53 (Q): HA 4.612 4.612 4.671 -0.059 RESID 53 (Q): C 175.887 175.887 175.535 0.352 RESID 53 (Q): CA 54.062 54.062 54.222 -0.160 RESID 53 (Q): CB 26.062 26.062 27.511 -1.449 RESID 53 (Q): H 8.073 8.073 7.605 0.468 RESID 54 (E): N 120.601 120.601 123.644 -3.043 RESID 54 (E): HA 3.725 3.725 4.078 -0.353 RESID 54 (E): C 178.242 178.242 176.935 1.307 RESID 54 (E): CA 60.753 60.753 59.060 1.693 RESID 54 (E): CB 30.072 30.072 29.220 0.852 RESID 54 (E): H 7.753 7.753 8.675 -0.922 RESID 55 (T): N 116.391 116.391 116.225 0.166 RESID 55 (T): HA 3.871 3.871 3.929 -0.058 RESID 55 (T): C 176.644 176.644 176.504 0.140 RESID 55 (T): CA 67.028 67.028 67.290 -0.262 RESID 55 (T): CB 68.161 68.161 68.454 -0.293 RESID 55 (T): H 8.517 8.517 8.409 0.108 RESID 56 (E): N 121.830 121.830 119.279 2.551 RESID 56 (E): HA 3.943 3.943 4.290 -0.347 RESID 56 (E): C 179.578 179.578 177.765 1.813 RESID 56 (E): CA 60.068 60.068 58.423 1.645 RESID 56 (E): CB 29.322 29.322 29.781 -0.459 RESID 56 (E): H 8.589 8.589 7.480 1.109 RESID 57 (A): N 122.430 122.430 123.247 -0.817 RESID 57 (A): HA 3.902 3.902 3.896 0.006 RESID 57 (A): C 179.389 179.389 180.468 -1.079 RESID 57 (A): CA 55.469 55.469 54.980 0.489 RESID 57 (A): CB 18.854 18.854 18.454 0.400 RESID 57 (A): H 8.625 8.625 7.753 0.872 RESID 58 (R): N 117.333 117.333 117.606 -0.273 RESID 58 (R): HA 3.838 3.838 3.966 -0.128 RESID 58 (R): C 179.304 179.304 178.388 0.916 RESID 58 (R): CA 60.822 60.822 59.528 1.294 RESID 58 (R): CB 30.058 30.058 30.133 -0.075 RESID 58 (R): H 8.465 8.465 8.195 0.270 RESID 59 (I): N 121.120 121.120 119.983 1.137 RESID 59 (I): HA 3.761 3.761 3.687 0.074 RESID 59 (I): C 179.389 179.389 177.981 1.408 RESID 59 (I): CA 65.223 65.223 64.933 0.290 RESID 59 (I): CB 38.301 38.301 37.974 0.327 RESID 59 (I): H 7.746 7.746 7.676 0.070 RESID 60 (S): N 117.548 117.548 115.733 1.815 RESID 60 (S): HA 4.252 4.252 4.218 0.034 RESID 60 (S): C 177.179 177.179 177.176 0.003 RESID 60 (S): CA 62.616 62.616 61.703 0.914 RESID 60 (S): CB 62.765 62.765 62.993 -0.228 RESID 60 (S): H 8.008 8.008 8.174 -0.166 RESID 61 (L): N 120.438 120.438 123.110 -2.672 RESID 61 (L): HA 3.933 3.933 4.041 -0.108 RESID 61 (L): C 180.019 180.019 179.110 0.909 RESID 61 (L): CA 57.927 57.927 57.782 0.145 RESID 61 (L): CB 41.239 41.239 41.723 -0.484 RESID 61 (L): H 8.687 8.687 8.210 0.477 RESID 62 (E): N 123.559 123.559 118.202 5.357 RESID 62 (E): HA 4.077 4.077 4.124 -0.047 RESID 62 (E): C 179.190 179.190 177.139 2.051 RESID 62 (E): CA 59.308 59.308 57.527 1.781 RESID 62 (E): CB 28.857 28.857 29.823 -0.966 RESID 62 (E): H 8.303 8.303 8.607 -0.304 RESID 63 (A): N 120.247 120.247 120.767 -0.520 RESID 63 (A): HA 4.258 4.258 4.304 -0.046 RESID 63 (A): C 178.930 178.930 177.993 0.937 RESID 63 (A): CA 54.035 54.035 53.054 0.981 RESID 63 (A): CB 17.903 17.903 19.040 -1.137 RESID 63 (A): H 7.264 7.264 7.620 -0.356 RESID 64 (L): N 117.882 117.882 118.116 -0.234 RESID 64 (L): HA 4.501 4.501 4.578 -0.077 RESID 64 (L): C 177.475 177.475 176.788 0.687 RESID 64 (L): CA 53.929 53.929 53.637 0.292 RESID 64 (L): CB 42.710 42.710 41.336 1.375 RESID 64 (L): H 7.214 7.214 7.213 0.001 RESID 65 (K): N 117.238 117.238 120.388 -3.150 RESID 65 (K): HA 4.016 4.016 3.864 0.152 RESID 65 (K): C 175.742 175.742 178.063 -2.321 RESID 65 (K): CA 59.157 59.157 59.024 0.133 RESID 65 (K): CB 32.395 32.395 32.212 0.182 RESID 65 (K): H 6.972 6.972 8.164 -1.192 RESID 66 (A): N 123.105 123.105 120.007 3.098 RESID 66 (A): HA 4.198 4.198 4.137 0.061 RESID 66 (A): C 177.322 177.322 177.757 -0.435 RESID 66 (A): CA 53.609 53.609 53.699 -0.090 RESID 66 (A): CB 18.409 18.409 18.511 -0.102 RESID 66 (A): H 8.442 8.442 8.097 0.345 RESID 67 (D): N 119.782 119.782 118.198 1.584 RESID 67 (D): HA 4.700 4.700 4.529 0.171 RESID 67 (D): C 176.206 176.206 175.614 0.592 RESID 67 (D): CA 53.116 53.116 54.099 -0.983 RESID 67 (D): CB 42.974 42.974 42.028 0.946 RESID 67 (D): H 8.447 8.447 7.560 0.887 RESID 68 (A): N 128.893 128.893 128.475 0.418 RESID 68 (A): HA 3.867 3.867 4.290 -0.423 RESID 68 (A): C 180.524 180.524 179.013 1.511 RESID 68 (A): CA 55.476 55.476 54.015 1.461 RESID 68 (A): CB 19.226 19.226 19.905 -0.679 RESID 68 (A): H 9.029 9.029 8.407 0.622 RESID 69 (V): N 119.037 119.037 116.498 2.539 RESID 69 (V): HA 3.583 3.583 3.708 -0.125 RESID 69 (V): C 177.398 177.398 177.535 -0.137 RESID 69 (V): CA 66.563 66.563 65.860 0.703 RESID 69 (V): CB 30.320 30.320 30.148 0.172 RESID 69 (V): H 8.557 8.557 8.662 -0.105 RESID 70 (A): N 123.436 123.436 122.966 0.470 RESID 70 (A): HA 3.816 3.816 4.014 -0.198 RESID 70 (A): C 180.426 180.426 179.193 1.233 RESID 70 (A): CA 55.556 55.556 54.952 0.605 RESID 70 (A): CB 19.095 19.095 18.424 0.671 RESID 70 (A): H 7.712 7.712 8.558 -0.846 RESID 71 (R): N 116.298 116.298 118.168 -1.870 RESID 71 (R): HA 3.967 3.967 4.011 -0.044 RESID 71 (R): C 178.852 178.852 178.427 0.425 RESID 71 (R): CA 60.411 60.411 59.219 1.192 RESID 71 (R): CB 30.737 30.737 29.977 0.760 RESID 71 (R): H 8.006 8.006 7.582 0.424 RESID 72 (L): N 122.591 122.591 121.401 1.190 RESID 72 (L): HA 4.123 4.123 4.089 0.034 RESID 72 (L): C 178.295 178.295 178.513 -0.218 RESID 72 (L): CA 58.526 58.526 58.017 0.509 RESID 72 (L): CB 41.697 41.697 41.431 0.266 RESID 72 (L): H 7.542 7.542 7.912 -0.370 RESID 73 (V): N 119.763 119.763 117.450 2.313 RESID 73 (V): HA 3.763 3.763 4.232 -0.469 RESID 73 (V): C 177.988 177.988 178.047 -0.059 RESID 73 (V): CA 66.594 66.594 66.563 0.031 RESID 73 (V): CB 31.293 31.293 31.031 0.262 RESID 73 (V): H 8.282 8.282 8.495 -0.213 RESID 74 (A): N 121.123 121.123 124.843 -3.720 RESID 74 (A): HA 4.019 4.019 4.209 -0.190 RESID 74 (A): C 179.379 179.379 178.712 0.667 RESID 74 (A): CA 54.682 54.682 55.315 -0.633 RESID 74 (A): CB 18.052 18.052 18.877 -0.825 RESID 74 (A): H 8.389 8.389 8.319 0.070 RESID 75 (R): N 117.746 117.746 117.160 0.586 RESID 75 (R): HA 4.388 4.388 4.250 0.138 RESID 75 (R): C 178.501 178.501 178.840 -0.339 RESID 75 (R): CA 58.518 58.518 58.247 0.271 RESID 75 (R): CB 30.896 30.896 29.769 1.127 RESID 75 (R): H 8.060 8.060 7.953 0.107 RESID 76 (Q): N 116.893 116.893 119.541 -2.648 RESID 76 (Q): HA 3.936 3.936 4.025 -0.089 RESID 76 (Q): C 177.929 177.929 176.189 1.740 RESID 76 (Q): CA 58.122 58.122 58.118 0.004 RESID 76 (Q): CB 28.429 28.429 28.936 -0.507 RESID 76 (Q): H 8.446 8.446 8.217 0.229 RESID 77 (W): N 115.089 115.089 117.919 -2.830 RESID 77 (W): HA 4.859 4.859 4.721 0.138 RESID 77 (W): C 175.976 175.976 177.574 -1.598 RESID 77 (W): CA 59.383 59.383 58.373 1.010 RESID 77 (W): CB 30.977 30.977 31.193 -0.216 RESID 77 (W): H 8.239 8.239 7.842 0.397 RESID 78 (A): N 119.710 119.710 119.955 -0.245 RESID 78 (A): HA 4.813 4.813 4.133 0.680 RESID 78 (A): C 177.056 177.056 178.825 -1.769 RESID 78 (A): CA 51.042 51.042 54.034 -2.992 RESID 78 (A): CB 20.809 20.809 18.937 1.872 RESID 78 (A): H 7.568 7.568 7.753 -0.185 RESID 79 (G): N 107.532 107.532 106.523 1.009 RESID 79 (G): C 174.552 174.552 174.868 -0.316 RESID 79 (G): CA 46.759 46.759 45.030 1.729 RESID 79 (G): H 7.916 7.916 8.047 -0.131 RESID 80 (V): N 120.012 120.012 118.560 1.452 RESID 80 (V): HA 3.936 3.936 3.790 0.146 RESID 80 (V): C 175.293 175.293 176.762 -1.469 RESID 80 (V): CA 62.394 62.394 63.542 -1.148 RESID 80 (V): CB 32.028 32.028 32.279 -0.251 RESID 80 (V): H 7.596 7.596 7.305 0.291 RESID 81 (D): N 126.465 126.465 124.227 2.238 RESID 81 (D): HA 4.601 4.601 4.565 0.036 RESID 81 (D): C 175.900 175.900 175.922 -0.022 RESID 81 (D): CA 54.275 54.275 53.856 0.419 RESID 81 (D): CB 41.197 41.197 38.752 2.445 RESID 81 (D): H 8.430 8.430 8.546 -0.116 RESID 82 (S): N 115.688 115.688 112.652 3.036 RESID 82 (S): HA 4.527 4.527 4.068 0.459 RESID 82 (S): C 174.749 174.749 174.633 0.116 RESID 82 (S): CA 57.813 57.813 58.946 -1.133 RESID 82 (S): CB 64.274 64.274 62.674 1.600 RESID 82 (S): H 8.120 8.120 8.103 0.017 RESID 83 (T): N 115.318 115.318 106.340 8.978 RESID 83 (T): HA 4.313 4.313 3.970 0.343 RESID 83 (T): C 174.525 174.525 174.913 -0.388 RESID 83 (T): CA 62.125 62.125 63.889 -1.764 RESID 83 (T): CB 69.400 69.400 69.119 0.281 RESID 83 (T): H 8.296 8.296 8.127 0.169 RESID 84 (E): N 122.674 122.674 120.540 2.134 RESID 84 (E): HA 4.223 4.223 4.453 -0.230 RESID 84 (E): C 175.704 175.704 174.845 0.859 RESID 84 (E): CA 56.278 56.278 55.483 0.795 RESID 84 (E): CB 30.509 30.509 31.309 -0.800 RESID 84 (E): H 8.292 8.292 7.913 0.379 RESID 85 (D): N 123.022 123.022 119.682 3.340 RESID 85 (D): HA 4.831 4.831 4.812 0.019 RESID 85 (D): CA 52.701 52.701 51.838 0.863 RESID 85 (D): CB 40.972 40.972 40.821 0.151 RESID 85 (D): H 8.369 8.369 8.413 -0.044 RESID 86 (P): HA 4.387 4.387 4.377 0.010 RESID 86 (P): C 176.488 176.488 176.147 0.341 RESID 86 (P): CA 63.408 63.408 63.408 -0.000 RESID 86 (P): CB 32.010 32.010 31.883 0.127 RESID 87 (E): N 119.923 119.923 121.024 -1.101 RESID 87 (E): HA 4.316 4.316 4.185 0.131 RESID 87 (E): C 175.945 175.945 176.299 -0.354 RESID 87 (E): CA 55.748 55.748 56.212 -0.464 RESID 87 (E): CB 31.103 31.103 29.162 1.941 RESID 87 (E): H 8.147 8.147 8.056 0.091 RESID 88 (E): N 123.715 123.715 126.221 -2.506 RESID 88 (E): HA 4.524 4.524 4.272 0.252 RESID 88 (E): CA 54.394 54.394 55.491 -1.097 RESID 88 (E): CB 29.796 29.796 29.813 -0.017 RESID 88 (E): H 8.535 8.535 8.548 -0.013 RESID 89 (P): HA 4.673 4.673 4.660 0.013 RESID 89 (P): CA 61.531 61.531 61.366 0.165 RESID 89 (P): CB 31.575 31.575 31.382 0.193 RESID 90 (P): HA 4.475 4.475 4.458 0.017 RESID 90 (P): C 178.075 178.075 176.072 2.003 RESID 90 (P): CA 64.211 64.211 64.134 0.077 RESID 90 (P): CB 31.963 31.963 31.937 0.026 RESID 91 (D): N 117.462 117.462 116.705 0.757 RESID 91 (D): HA 5.047 5.047 5.012 0.035 RESID 91 (D): C 177.630 177.630 177.661 -0.031 RESID 91 (D): CA 54.012 54.012 53.310 0.702 RESID 91 (D): CB 40.281 40.281 39.944 0.337 RESID 91 (D): H 8.698 8.698 8.417 0.281 RESID 92 (V): N 121.506 121.506 120.587 0.919 RESID 92 (V): HA 4.002 4.002 3.620 0.382 RESID 92 (V): C 175.925 175.925 177.573 -1.648 RESID 92 (V): CA 65.261 65.261 67.057 -1.796 RESID 92 (V): CB 32.046 32.046 30.889 1.157 RESID 92 (V): H 7.871 7.871 7.510 0.361 RESID 93 (S): N 116.700 116.700 115.625 1.075 RESID 93 (S): HA 3.991 3.991 4.293 -0.302 RESID 93 (S): C 177.348 177.348 176.511 0.837 RESID 93 (S): CA 62.476 62.476 61.174 1.302 RESID 93 (S): CB 61.943 61.943 62.507 -0.564 RESID 93 (S): H 9.011 9.011 8.335 0.676 RESID 94 (W): N 127.970 127.970 123.744 4.226 RESID 94 (W): HA 4.407 4.407 4.243 0.164 RESID 94 (W): C 177.839 177.839 178.009 -0.170 RESID 94 (W): CA 58.506 58.506 60.544 -2.038 RESID 94 (W): CB 29.988 29.988 28.244 1.744 RESID 94 (W): H 7.721 7.721 8.321 -0.600 RESID 95 (A): N 122.881 122.881 120.703 2.178 RESID 95 (A): HA 3.990 3.990 3.860 0.130 RESID 95 (A): C 180.183 180.183 179.822 0.361 RESID 95 (A): CA 55.911 55.911 55.365 0.546 RESID 95 (A): CB 18.651 18.651 18.140 0.511 RESID 95 (A): H 8.205 8.205 8.550 -0.345 RESID 96 (V): N 117.023 117.023 118.322 -1.299 RESID 96 (V): HA 3.416 3.416 3.672 -0.256 RESID 96 (V): C 177.239 177.239 178.269 -1.030 RESID 96 (V): CA 67.338 67.338 65.832 1.506 RESID 96 (V): CB 31.671 31.671 30.468 1.202 RESID 96 (V): H 8.844 8.844 7.452 1.392 RESID 97 (A): N 122.999 122.999 121.660 1.339 RESID 97 (A): HA 3.727 3.727 3.795 -0.068 RESID 97 (A): C 178.285 178.285 179.513 -1.228 RESID 97 (A): CA 55.999 55.999 54.629 1.370 RESID 97 (A): CB 14.195 14.195 18.095 -3.900 RESID 97 (A): H 7.568 7.568 8.534 -0.966 RESID 98 (R): N 116.176 116.176 117.710 -1.534 RESID 98 (R): HA 4.066 4.066 4.329 -0.263 RESID 98 (R): C 180.142 180.142 179.092 1.050 RESID 98 (R): CA 60.281 60.281 58.311 1.970 RESID 98 (R): CB 30.211 30.211 30.288 -0.077 RESID 98 (R): H 7.847 7.847 8.158 -0.311 RESID 99 (L): N 119.745 119.745 122.591 -2.846 RESID 99 (L): HA 4.033 4.033 4.168 -0.135 RESID 99 (L): C 178.949 178.949 178.888 0.061 RESID 99 (L): CA 58.336 58.336 57.885 0.451 RESID 99 (L): CB 41.822 41.822 42.252 -0.430 RESID 99 (L): H 8.458 8.458 8.518 -0.060 RESID 100 (Y): N 117.730 117.730 118.225 -0.495 RESID 100 (Y): HA 3.868 3.868 4.155 -0.287 RESID 100 (Y): C 178.607 178.607 177.633 0.974 RESID 100 (Y): CA 63.505 63.505 61.383 2.122 RESID 100 (Y): CB 38.070 38.070 37.706 0.364 RESID 100 (Y): H 8.941 8.941 8.752 0.189 RESID 101 (H): N 119.797 119.797 118.490 1.307 RESID 101 (H): HA 4.523 4.523 4.364 0.159 RESID 101 (H): C 176.559 176.559 176.329 0.230 RESID 101 (H): CA 61.166 61.166 59.138 2.028 RESID 101 (H): CB 31.451 31.451 29.525 1.926 RESID 101 (H): H 8.610 8.610 7.858 0.752 RESID 102 (L): N 118.531 118.531 116.518 2.013 RESID 102 (L): HA 3.805 3.805 4.245 -0.440 RESID 102 (L): C 179.429 179.429 178.846 0.583 RESID 102 (L): CA 57.882 57.882 55.911 1.971 RESID 102 (L): CB 42.020 42.020 42.204 -0.184 RESID 102 (L): H 7.335 7.335 7.434 -0.099 RESID 103 (L): N 117.525 117.525 120.535 -3.010 RESID 103 (L): HA 3.739 3.739 3.904 -0.165 RESID 103 (L): C 178.774 178.774 178.160 0.614 RESID 103 (L): CA 58.110 58.110 57.367 0.743 RESID 103 (L): CB 42.030 42.030 40.842 1.188 RESID 103 (L): H 8.465 8.465 7.415 1.050 RESID 104 (A): N 122.967 122.967 119.823 3.144 RESID 104 (A): HA 4.440 4.440 4.726 -0.286 RESID 104 (A): C 182.971 182.971 178.311 4.660 RESID 104 (A): CA 54.971 54.971 53.146 1.825 RESID 104 (A): CB 17.514 17.514 18.755 -1.241 RESID 104 (A): H 8.590 8.590 7.545 1.045 RESID 105 (E): N 122.966 122.966 117.393 5.573 RESID 105 (E): HA 4.002 4.002 4.258 -0.256 RESID 105 (E): C 178.604 178.604 177.738 0.866 RESID 105 (E): CA 59.395 59.395 57.601 1.794 RESID 105 (E): CB 29.794 29.794 30.022 -0.228 RESID 105 (E): H 8.438 8.438 8.127 0.311 RESID 106 (E): N 115.233 115.233 117.902 -2.669 RESID 106 (E): HA 4.405 4.405 4.349 0.056 RESID 106 (E): C 174.792 174.792 176.656 -1.864 RESID 106 (E): CA 55.097 55.097 56.149 -1.052 RESID 106 (E): CB 28.976 28.976 29.689 -0.714 RESID 106 (E): H 7.407 7.407 7.611 -0.204 RESID 107 (K): N 113.470 113.470 113.790 -0.320 RESID 107 (K): HA 4.061 4.061 3.956 0.105 RESID 107 (K): C 176.354 176.354 176.490 -0.136 RESID 107 (K): CA 57.158 57.158 57.372 -0.214 RESID 107 (K): CB 28.274 28.274 29.388 -1.114 RESID 107 (K): H 8.007 8.007 7.904 0.103 RESID 108 (L): N 116.464 116.464 116.959 -0.495 RESID 108 (L): HA 4.365 4.365 4.278 0.087 RESID 108 (L): C 175.618 175.618 176.737 -1.119 RESID 108 (L): CA 55.105 55.105 56.123 -1.018 RESID 108 (L): CB 42.410 42.410 42.690 -0.280 RESID 108 (L): H 8.486 8.486 7.698 0.788 RESID 109 (C): N 112.678 112.678 117.169 -4.491 RESID 109 (C): HA 4.996 4.996 4.910 0.086 RESID 109 (C): CA 54.523 54.523 55.533 -1.010 RESID 109 (C): CB 28.860 28.860 29.830 -0.970 RESID 109 (C): H 7.456 7.456 7.616 -0.160 RESID 110 (P): HA 4.560 4.560 4.538 0.022 RESID 110 (P): C 177.619 177.619 177.317 0.302 RESID 110 (P): CA 62.725 62.725 62.526 0.199 RESID 110 (P): CB 32.413 32.413 32.602 -0.189 RESID 111 (A): N 126.794 126.794 121.028 5.766 RESID 111 (A): HA 3.971 3.971 4.198 -0.227 RESID 111 (A): C 179.200 179.200 179.093 0.107 RESID 111 (A): CA 55.301 55.301 53.946 1.355 RESID 111 (A): CB 17.909 17.909 18.340 -0.430 RESID 111 (A): H 8.966 8.966 8.410 0.556 RESID 112 (S): N 111.548 111.548 115.108 -3.560 RESID 112 (S): HA 4.265 4.265 4.045 0.220 RESID 112 (S): C 176.764 176.764 176.360 0.404 RESID 112 (S): CA 60.887 60.887 61.377 -0.490 RESID 112 (S): CB 61.877 61.877 62.663 -0.786 RESID 112 (S): H 8.382 8.382 8.344 0.038 RESID 113 (L): N 120.782 120.782 120.659 0.123 RESID 113 (L): HA 4.196 4.196 4.057 0.139 RESID 113 (L): C 179.317 179.317 178.028 1.289 RESID 113 (L): CA 57.368 57.368 57.149 0.219 RESID 113 (L): CB 42.376 42.376 41.645 0.730 RESID 113 (L): H 7.447 7.447 7.539 -0.092 RESID 114 (R): N 119.705 119.705 118.314 1.391 RESID 114 (R): HA 4.075 4.075 3.804 0.271 RESID 114 (R): C 177.762 177.762 177.880 -0.118 RESID 114 (R): CA 59.708 59.708 59.470 0.238 RESID 114 (R): CB 27.948 27.948 29.748 -1.800 RESID 114 (R): H 7.196 7.196 8.207 -1.011 RESID 115 (D): N 121.346 121.346 119.237 2.109 RESID 115 (D): HA 4.833 4.833 4.845 -0.012 RESID 115 (D): C 178.631 178.631 178.165 0.466 RESID 115 (D): CA 58.149 58.149 57.208 0.941 RESID 115 (D): CB 39.862 39.862 40.638 -0.776 RESID 115 (D): H 7.857 7.857 7.327 0.530 RESID 116 (V): N 118.999 118.999 120.493 -1.494 RESID 116 (V): HA 3.805 3.805 3.664 0.141 RESID 116 (V): C 178.229 178.229 178.268 -0.039 RESID 116 (V): CA 66.186 66.186 66.060 0.126 RESID 116 (V): CB 32.101 32.101 31.090 1.012 RESID 116 (V): H 8.106 8.106 7.593 0.513 RESID 117 (A): N 121.897 121.897 122.897 -1.000 RESID 117 (A): HA 3.823 3.823 3.983 -0.160 RESID 117 (A): C 181.836 181.836 179.196 2.640 RESID 117 (A): CA 55.590 55.590 55.287 0.303 RESID 117 (A): CB 18.080 18.080 18.099 -0.019 RESID 117 (A): H 8.166 8.166 8.343 -0.177 RESID 118 (Y): N 119.200 119.200 119.363 -0.163 RESID 118 (Y): HA 3.993 3.993 4.094 -0.101 RESID 118 (Y): C 178.365 178.365 178.221 0.144 RESID 118 (Y): CA 65.149 65.149 60.231 4.918 RESID 118 (Y): CB 38.308 38.308 37.930 0.378 RESID 118 (Y): H 8.753 8.753 7.404 1.349 RESID 119 (Q): N 120.500 120.500 117.815 2.685 RESID 119 (Q): HA 3.979 3.979 3.887 0.092 RESID 119 (Q): C 179.265 179.265 178.452 0.813 RESID 119 (Q): CA 60.011 60.011 59.467 0.544 RESID 119 (Q): CB 28.352 28.352 28.408 -0.056 RESID 119 (Q): H 8.767 8.767 8.968 -0.201 RESID 120 (E): N 119.710 119.710 117.239 2.471 RESID 120 (E): HA 4.239 4.239 4.112 0.127 RESID 120 (E): C 179.361 179.361 177.525 1.836 RESID 120 (E): CA 58.524 58.524 58.430 0.094 RESID 120 (E): CB 29.108 29.108 29.114 -0.007 RESID 120 (E): H 8.468 8.468 7.836 0.632 RESID 121 (A): N 124.916 124.916 121.623 3.293 RESID 121 (A): HA 4.270 4.270 4.413 -0.143 RESID 121 (A): C 178.468 178.468 179.316 -0.848 RESID 121 (A): CA 54.939 54.939 54.011 0.928 RESID 121 (A): CB 16.919 16.919 19.535 -2.616 RESID 121 (A): H 7.858 7.858 7.876 -0.018 RESID 122 (V): N 119.263 119.263 120.152 -0.889 RESID 122 (V): HA 3.269 3.269 3.439 -0.170 RESID 122 (V): C 178.487 178.487 177.495 0.992 RESID 122 (V): CA 67.130 67.130 65.755 1.375 RESID 122 (V): CB 31.467 31.467 31.542 -0.075 RESID 122 (V): H 8.480 8.480 8.428 0.052 RESID 123 (R): N 121.580 121.580 118.365 3.215 RESID 123 (R): HA 3.949 3.949 4.088 -0.139 RESID 123 (R): C 179.253 179.253 178.454 0.799 RESID 123 (R): CA 60.050 60.050 58.890 1.160 RESID 123 (R): CB 30.044 30.044 28.919 1.125 RESID 123 (R): H 8.315 8.315 8.559 -0.244 RESID 124 (T): N 117.270 117.270 116.028 1.242 RESID 124 (T): HA 3.842 3.842 4.297 -0.455 RESID 124 (T): C 177.007 177.007 176.151 0.856 RESID 124 (T): CA 67.265 67.265 65.194 2.071 RESID 124 (T): CB 68.514 68.514 68.785 -0.271 RESID 124 (T): H 8.245 8.245 8.075 0.170 RESID 125 (L): N 122.795 122.795 121.222 1.573 RESID 125 (L): HA 3.963 3.963 4.096 -0.133 RESID 125 (L): C 179.697 179.697 178.240 1.457 RESID 125 (L): CA 61.502 61.502 57.755 3.747 RESID 125 (L): CB 41.388 41.388 41.412 -0.024 RESID 125 (L): H 8.559 8.559 8.444 0.115 RESID 126 (S): N 114.738 114.738 114.934 -0.196 RESID 126 (S): HA 4.279 4.279 4.209 0.070 RESID 126 (S): C 178.291 178.291 176.847 1.444 RESID 126 (S): CA 61.747 61.747 61.232 0.515 RESID 126 (S): CB 62.745 62.745 62.914 -0.169 RESID 126 (S): H 8.730 8.730 8.628 0.102 RESID 127 (S): N 117.148 117.148 118.867 -1.719 RESID 127 (S): HA 4.319 4.319 4.265 0.054 RESID 127 (S): C 174.474 174.474 175.935 -1.461 RESID 127 (S): CA 61.392 61.392 60.905 0.487 RESID 127 (S): CB 63.190 63.190 63.337 -0.147 RESID 127 (S): H 8.018 8.018 8.035 -0.017 RESID 128 (R): N 116.741 116.741 117.793 -1.052 RESID 128 (R): HA 4.769 4.769 4.539 0.230 RESID 128 (R): C 174.919 174.919 175.480 -0.561 RESID 128 (R): CA 54.534 54.534 55.527 -0.993 RESID 128 (R): CB 30.715 30.715 30.539 0.176 RESID 128 (R): H 7.086 7.086 7.581 -0.495 RESID 129 (D): N 120.967 120.967 118.779 2.188 RESID 129 (D): HA 4.338 4.338 4.263 0.075 RESID 129 (D): C 175.052 175.052 175.566 -0.514 RESID 129 (D): CA 55.105 55.105 55.856 -0.751 RESID 129 (D): CB 39.381 39.381 39.236 0.145 RESID 129 (D): H 8.020 8.020 7.701 0.319 RESID 130 (D): N 117.331 117.331 117.600 -0.269 RESID 130 (D): HA 4.494 4.494 4.349 0.145 RESID 130 (D): C 178.975 178.975 177.684 1.291 RESID 130 (D): CA 55.234 55.234 54.713 0.521 RESID 130 (D): CB 45.115 45.115 41.718 3.397 RESID 130 (D): H 7.825 7.825 8.026 -0.201 RESID 131 (H): N 127.457 127.457 116.878 10.579 RESID 131 (H): HA 4.625 4.625 4.498 0.127 RESID 131 (H): C 176.258 176.258 174.380 1.878 RESID 131 (H): CA 58.290 58.290 57.147 1.143 RESID 131 (H): CB 29.040 29.040 30.061 -1.021 RESID 131 (H): H 9.221 9.221 8.224 0.997 RESID 132 (R): N 120.735 120.735 118.194 2.541 RESID 132 (R): HA 4.618 4.618 4.633 -0.015 RESID 132 (R): C 175.687 175.687 176.418 -0.731 RESID 132 (R): CA 55.707 55.707 55.281 0.426 RESID 132 (R): CB 29.267 29.267 30.112 -0.845 RESID 132 (R): H 9.479 9.479 7.921 1.558 RESID 133 (L): N 120.131 120.131 123.188 -3.057 RESID 133 (L): HA 3.675 3.675 3.932 -0.257 RESID 133 (L): C 177.272 177.272 177.485 -0.213 RESID 133 (L): CA 58.704 58.704 58.402 0.302 RESID 133 (L): CB 42.026 42.026 41.250 0.776 RESID 133 (L): H 7.660 7.660 7.250 0.410 RESID 134 (G): N 105.830 105.830 105.939 -0.109 RESID 134 (G): C 176.033 176.033 175.755 0.278 RESID 134 (G): CA 47.300 47.300 47.393 -0.093 RESID 134 (G): H 8.645 8.645 8.826 -0.181 RESID 135 (E): N 123.418 123.418 119.257 4.161 RESID 135 (E): HA 4.162 4.162 4.151 0.011 RESID 135 (E): C 179.586 179.586 178.221 1.365 RESID 135 (E): CA 59.062 59.062 58.104 0.958 RESID 135 (E): CB 29.711 29.711 29.587 0.124 RESID 135 (E): H 7.631 7.631 7.477 0.154 RESID 136 (L): N 122.139 122.139 121.861 0.278 RESID 136 (L): HA 3.695 3.695 4.148 -0.453 RESID 136 (L): C 177.748 177.748 178.396 -0.648 RESID 136 (L): CA 57.835 57.835 57.115 0.719 RESID 136 (L): CB 39.188 39.188 41.231 -2.043 RESID 136 (L): H 7.799 7.799 8.060 -0.262 RESID 137 (Q): N 118.421 118.421 116.774 1.647 RESID 137 (Q): HA 3.669 3.669 3.771 -0.102 RESID 137 (Q): C 178.731 178.731 178.127 0.604 RESID 137 (Q): CA 60.022 60.022 57.708 2.314 RESID 137 (Q): CB 28.433 28.433 27.354 1.079 RESID 137 (Q): H 9.050 9.050 8.358 0.692 RESID 138 (D): N 119.712 119.712 117.239 2.473 RESID 138 (D): HA 4.324 4.324 4.506 -0.182 RESID 138 (D): C 177.749 177.749 177.026 0.723 RESID 138 (D): CA 57.530 57.530 55.584 1.946 RESID 138 (D): CB 40.716 40.716 41.343 -0.627 RESID 138 (D): H 7.968 7.968 7.676 0.292 RESID 139 (E): N 122.678 122.678 122.193 0.485 RESID 139 (E): HA 3.955 3.955 4.150 -0.195 RESID 139 (E): C 177.616 177.616 177.662 -0.046 RESID 139 (E): CA 59.675 59.675 58.692 0.983 RESID 139 (E): CB 31.055 31.055 30.410 0.645 RESID 139 (E): H 7.933 7.933 7.856 0.077 RESID 140 (A): N 120.408 120.408 121.424 -1.016 RESID 140 (A): HA 2.521 2.521 2.919 -0.398 RESID 140 (A): C 179.032 179.032 179.243 -0.211 RESID 140 (A): CA 54.548 54.548 54.617 -0.069 RESID 140 (A): CB 18.714 18.714 17.425 1.289 RESID 140 (A): H 8.873 8.873 8.222 0.651 RESID 141 (R): N 117.305 117.305 116.285 1.020 RESID 141 (R): HA 3.742 3.742 3.952 -0.210 RESID 141 (R): C 179.049 179.049 178.249 0.800 RESID 141 (R): CA 59.292 59.292 58.760 0.532 RESID 141 (R): CB 29.943 29.943 30.161 -0.218 RESID 141 (R): H 8.019 8.019 7.932 0.087 RESID 142 (N): N 116.961 116.961 116.968 -0.007 RESID 142 (N): HA 4.336 4.336 4.436 -0.100 RESID 142 (N): C 177.219 177.219 176.829 0.390 RESID 142 (N): CA 56.168 56.168 55.761 0.406 RESID 142 (N): CB 39.222 39.222 38.439 0.783 RESID 142 (N): H 7.723 7.723 7.848 -0.125 RESID 143 (R): N 116.318 116.318 118.649 -2.331 RESID 143 (R): HA 4.001 4.001 4.364 -0.363 RESID 143 (R): C 177.773 177.773 178.327 -0.554 RESID 143 (R): CA 57.554 57.554 57.032 0.521 RESID 143 (R): CB 31.080 31.080 30.291 0.789 RESID 143 (R): H 8.141 8.141 8.193 -0.052 RESID 144 (C): N 112.833 112.833 116.832 -3.999 RESID 144 (C): HA 4.313 4.313 4.389 -0.076 RESID 144 (C): C 175.801 175.801 176.174 -0.373 RESID 144 (C): CA 59.159 59.159 61.820 -2.661 RESID 144 (C): CB 28.555 28.555 28.079 0.476 RESID 144 (C): H 8.025 8.025 8.082 -0.057 RESID 145 (G): N 107.562 107.562 107.428 0.134 RESID 145 (G): C 174.284 174.284 173.023 1.261 RESID 145 (G): CA 46.023 46.023 44.995 1.028 RESID 145 (G): H 7.594 7.594 8.109 -0.515 RESID 146 (W): N 117.830 117.830 119.956 -2.126 RESID 146 (W): HA 4.716 4.716 4.995 -0.279 RESID 146 (W): C 175.221 175.221 174.486 0.735 RESID 146 (W): CA 55.637 55.637 54.856 0.781 RESID 146 (W): CB 29.723 29.723 30.261 -0.538 RESID 146 (W): H 7.402 7.402 7.771 -0.369 RESID 147 (D): N 119.226 119.226 119.388 -0.162 RESID 147 (D): HA 4.523 4.523 4.578 -0.055 RESID 147 (D): C 175.947 175.947 176.103 -0.156 RESID 147 (D): CA 54.157 54.157 52.640 1.517 RESID 147 (D): CB 40.484 40.484 39.718 0.766 RESID 147 (D): H 8.595 8.595 8.320 0.275 RESID 148 (I): N 121.747 121.747 119.894 1.853 RESID 148 (I): HA 3.683 3.683 3.206 0.477 RESID 148 (I): C 175.837 175.837 176.247 -0.410 RESID 148 (I): CA 61.348 61.348 62.379 -1.031 RESID 148 (I): CB 38.323 38.323 37.263 1.060 RESID 148 (I): H 7.697 7.697 7.093 0.604 RESID 149 (A): N 125.370 125.370 119.314 6.056 RESID 149 (A): HA 4.274 4.274 3.878 0.396 RESID 149 (A): C 177.665 177.665 177.909 -0.244 RESID 149 (A): CA 52.402 52.402 53.100 -0.698 RESID 149 (A): CB 19.439 19.439 18.997 0.442 RESID 149 (A): H 8.122 8.122 7.838 0.284 RESID 150 (G): N 107.255 107.255 105.437 1.818 RESID 150 (G): C 173.228 173.228 173.629 -0.401 RESID 150 (G): CA 44.969 44.969 44.380 0.589 RESID 150 (G): H 7.981 7.981 7.582 0.399 RESID 151 (D): N 121.130 121.130 120.512 0.618 RESID 151 (D): HA 4.789 4.789 4.560 0.229 RESID 151 (D): CA 52.113 52.113 54.064 -1.951 RESID 151 (D): CB 41.415 41.415 40.979 0.436 RESID 151 (D): H 8.130 8.130 7.765 0.365 RESID 152 (P): HA 4.353 4.353 4.402 -0.049 RESID 152 (P): C 177.633 177.633 176.694 0.939 RESID 152 (P): CA 63.980 63.980 63.310 0.670 RESID 152 (P): CB 31.921 31.921 32.585 -0.664 RESID 153 (G): N 108.092 108.092 108.310 -0.218 RESID 153 (G): C 174.336 174.336 174.314 0.022 RESID 153 (G): CA 45.403 45.403 45.058 0.345 RESID 153 (G): H 8.498 8.498 8.091 0.407 RESID 154 (S): N 115.423 115.423 112.685 2.738 RESID 154 (S): HA 4.420 4.420 4.096 0.324 RESID 154 (S): C 174.223 174.223 173.681 0.542 RESID 154 (S): CA 58.449 58.449 58.808 -0.359 RESID 154 (S): CB 63.971 63.971 61.848 2.123 RESID 154 (S): H 7.939 7.939 8.322 -0.383 RESID 155 (I): N 122.386 122.386 120.805 1.581 RESID 155 (I): HA 4.156 4.156 4.024 0.132 RESID 155 (I): C 175.269 175.269 177.161 -1.892 RESID 155 (I): CA 61.377 61.377 61.487 -0.111 RESID 155 (I): CB 38.498 38.498 38.586 -0.087 RESID 155 (I): H 7.971 7.971 7.985 -0.014 N HA C CA CB H RESID 2 (A): -1.985 -0.422 1.308 0.902 -1.127 -0.307 RESID 3 (C): -0.796 -0.155 0.898 -1.035 -0.097 -0.151 RESID 4 (T): 1.585 -0.239 0.388 1.130 -1.044 0.667 RESID 5 (G): -1.377 ----- ----- -0.613 ----- -0.320 RESID 6 (P): ----- -0.369 -0.060 0.914 -1.734 ----- RESID 7 (S): 4.729 0.035 -1.580 0.721 0.694 0.591 RESID 8 (L): -2.109 -0.209 ----- -0.075 -1.627 1.028 RESID 9 (P): ----- -0.355 1.027 0.826 -0.312 ----- RESID 10 (S): -1.425 0.157 -0.244 0.037 0.014 -0.545 RESID 11 (A): 3.110 -0.168 -0.113 0.247 -0.931 0.388 RESID 12 (F): -1.752 -0.145 1.098 1.073 -0.294 0.250 RESID 13 (D): -1.151 -0.105 0.573 -0.282 -0.724 -0.625 RESID 14 (I): 4.574 -0.138 1.768 1.189 -0.543 0.058 RESID 15 (L): -0.169 -0.256 -0.284 0.104 0.014 0.116 RESID 16 (G): -2.594 ----- -0.294 0.537 ----- 0.322 RESID 17 (A): -0.890 -0.067 0.513 -0.352 0.719 0.090 RESID 18 (A): -0.115 -0.266 1.169 0.810 -1.235 0.039 RESID 19 (G): -0.706 ----- -0.279 -1.319 ----- 0.038 RESID 20 (Q): -2.418 -0.068 -0.318 0.946 0.584 -0.206 RESID 21 (D): -0.157 -0.083 1.323 0.430 0.133 -0.156 RESID 22 (K): 2.591 0.063 0.172 -1.354 -1.154 -0.107 RESID 23 (L): -0.824 -0.063 0.018 0.753 0.164 0.449 RESID 24 (L): 0.597 0.129 0.418 0.479 1.586 1.115 RESID 25 (Y): 0.505 0.208 0.197 -0.261 -0.386 -1.059 RESID 26 (L): 2.461 0.815 -1.062 0.053 0.984 0.926 RESID 27 (K): 0.905 -0.211 -2.153 0.748 0.241 0.403 RESID 28 (H): -2.255 -0.058 1.065 0.211 0.445 -0.788 RESID 29 (K): 0.934 -0.412 0.585 0.578 0.308 0.597 RESID 30 (L): -4.592 0.265 -2.148 -0.931 0.694 0.117 RESID 31 (K): -0.223 -0.341 -0.885 -1.677 -0.416 -0.569 RESID 32 (T): 1.185 -0.254 ----- -0.052 -0.486 -0.283 RESID 33 (P): ----- -0.476 0.707 1.107 -0.336 ----- RESID 34 (R): 3.959 0.053 ----- 0.148 3.191 -0.073 RESID 35 (P): ----- -0.105 0.702 0.149 1.556 ----- RESID 36 (G): -2.038 ----- -0.020 1.257 ----- 0.479 RESID 37 (C): -2.494 0.149 -0.890 -2.072 -0.407 -0.110 RESID 38 (Q): -0.354 -0.124 0.020 1.756 -1.150 0.043 RESID 39 (G): 0.931 ----- -0.439 -0.637 ----- 0.188 RESID 40 (Q): -0.336 -0.254 -0.798 0.174 -0.216 0.121 RESID 41 (D): -0.762 0.066 0.731 -0.917 -0.934 -0.200 RESID 42 (L): 5.503 -0.109 -0.744 -0.459 -0.702 0.498 RESID 43 (L): -0.778 0.394 -0.120 0.498 -0.602 0.495 RESID 44 (H): 0.827 -0.260 -0.708 3.041 -0.535 0.340 RESID 45 (A): 0.623 -0.451 1.222 2.176 -1.618 -0.674 RESID 46 (M): -0.383 -0.418 1.157 3.460 1.500 0.427 RESID 47 (V): 1.009 -0.345 0.334 2.506 -0.896 0.829 RESID 48 (L): -2.106 -0.132 0.306 0.384 0.808 0.501 RESID 49 (L): -0.384 -0.160 2.443 0.012 -0.281 -0.356 RESID 50 (K): 2.698 0.099 0.126 -2.686 -0.802 0.173 RESID 51 (L): 2.400 -0.010 -1.174 -0.802 0.843 0.170 RESID 52 (G): 3.693 ----- 1.454 0.853 ----- -0.298 RESID 53 (Q): 2.876 -0.059 0.352 -0.160 -1.449 0.468 RESID 54 (E): -3.043 -0.353 1.307 1.693 0.852 -0.922 RESID 55 (T): 0.166 -0.058 0.140 -0.262 -0.293 0.108 RESID 56 (E): 2.551 -0.347 1.813 1.645 -0.459 1.109 RESID 57 (A): -0.817 0.006 -1.079 0.489 0.400 0.872 RESID 58 (R): -0.273 -0.128 0.916 1.294 -0.075 0.270 RESID 59 (I): 1.137 0.074 1.408 0.290 0.327 0.070 RESID 60 (S): 1.815 0.034 0.003 0.914 -0.228 -0.166 RESID 61 (L): -2.672 -0.108 0.909 0.145 -0.484 0.477 RESID 62 (E): 5.357 -0.047 2.051 1.781 -0.966 -0.304 RESID 63 (A): -0.520 -0.046 0.937 0.981 -1.137 -0.356 RESID 64 (L): -0.234 -0.077 0.687 0.292 1.375 0.001 RESID 65 (K): -3.150 0.152 -2.321 0.133 0.182 -1.192 RESID 66 (A): 3.098 0.061 -0.435 -0.090 -0.102 0.345 RESID 67 (D): 1.584 0.171 0.592 -0.983 0.946 0.887 RESID 68 (A): 0.418 -0.423 1.511 1.461 -0.679 0.622 RESID 69 (V): 2.539 -0.125 -0.137 0.703 0.172 -0.105 RESID 70 (A): 0.470 -0.198 1.233 0.605 0.671 -0.846 RESID 71 (R): -1.870 -0.044 0.425 1.192 0.760 0.424 RESID 72 (L): 1.190 0.034 -0.218 0.509 0.266 -0.370 RESID 73 (V): 2.313 -0.469 -0.059 0.031 0.262 -0.213 RESID 74 (A): -3.720 -0.190 0.667 -0.633 -0.825 0.070 RESID 75 (R): 0.586 0.138 -0.339 0.271 1.127 0.107 RESID 76 (Q): -2.648 -0.089 1.740 0.004 -0.507 0.229 RESID 77 (W): -2.830 0.138 -1.598 1.010 -0.216 0.397 RESID 78 (A): -0.245 0.680 -1.769 -2.992 1.872 -0.185 RESID 79 (G): 1.009 ----- -0.316 1.729 ----- -0.131 RESID 80 (V): 1.452 0.146 -1.469 -1.148 -0.251 0.291 RESID 81 (D): 2.238 0.036 -0.022 0.419 2.445 -0.116 RESID 82 (S): 3.036 0.459 0.116 -1.133 1.600 0.017 RESID 83 (T): 8.978 0.343 -0.388 -1.764 0.281 0.169 RESID 84 (E): 2.134 -0.230 0.859 0.795 -0.800 0.379 RESID 85 (D): 3.340 0.019 ----- 0.863 0.151 -0.044 RESID 86 (P): ----- 0.010 0.341 -0.000 0.127 ----- RESID 87 (E): -1.101 0.131 -0.354 -0.464 1.941 0.091 RESID 88 (E): -2.506 0.252 ----- -1.097 -0.017 -0.013 RESID 89 (P): ----- 0.013 ----- 0.165 0.193 ----- RESID 90 (P): ----- 0.017 2.003 0.077 0.026 ----- RESID 91 (D): 0.757 0.035 -0.031 0.702 0.337 0.281 RESID 92 (V): 0.919 0.382 -1.648 -1.796 1.157 0.361 RESID 93 (S): 1.075 -0.302 0.837 1.302 -0.564 0.676 RESID 94 (W): 4.226 0.164 -0.170 -2.038 1.744 -0.600 RESID 95 (A): 2.178 0.130 0.361 0.546 0.511 -0.345 RESID 96 (V): -1.299 -0.256 -1.030 1.506 1.202 1.392 RESID 97 (A): 1.339 -0.068 -1.228 1.370 -3.900 -0.966 RESID 98 (R): -1.534 -0.263 1.050 1.970 -0.077 -0.311 RESID 99 (L): -2.846 -0.135 0.061 0.451 -0.430 -0.060 RESID 100 (Y): -0.495 -0.287 0.974 2.122 0.364 0.189 RESID 101 (H): 1.307 0.159 0.230 2.028 1.926 0.752 RESID 102 (L): 2.013 -0.440 0.583 1.971 -0.184 -0.099 RESID 103 (L): -3.010 -0.165 0.614 0.743 1.188 1.050 RESID 104 (A): 3.144 -0.286 4.660 1.825 -1.241 1.045 RESID 105 (E): 5.573 -0.256 0.866 1.794 -0.228 0.311 RESID 106 (E): -2.669 0.056 -1.864 -1.052 -0.714 -0.204 RESID 107 (K): -0.320 0.105 -0.136 -0.214 -1.114 0.103 RESID 108 (L): -0.495 0.087 -1.119 -1.018 -0.280 0.788 RESID 109 (C): -4.491 0.086 ----- -1.010 -0.970 -0.160 RESID 110 (P): ----- 0.022 0.302 0.199 -0.189 ----- RESID 111 (A): 5.766 -0.227 0.107 1.355 -0.430 0.556 RESID 112 (S): -3.560 0.220 0.404 -0.490 -0.786 0.038 RESID 113 (L): 0.123 0.139 1.289 0.219 0.730 -0.092 RESID 114 (R): 1.391 0.271 -0.118 0.238 -1.800 -1.011 RESID 115 (D): 2.109 -0.012 0.466 0.941 -0.776 0.530 RESID 116 (V): -1.494 0.141 -0.039 0.126 1.012 0.513 RESID 117 (A): -1.000 -0.160 2.640 0.303 -0.019 -0.177 RESID 118 (Y): -0.163 -0.101 0.144 4.918 0.378 1.349 RESID 119 (Q): 2.685 0.092 0.813 0.544 -0.056 -0.201 RESID 120 (E): 2.471 0.127 1.836 0.094 -0.007 0.632 RESID 121 (A): 3.293 -0.143 -0.848 0.928 -2.616 -0.018 RESID 122 (V): -0.889 -0.170 0.992 1.375 -0.075 0.052 RESID 123 (R): 3.215 -0.139 0.799 1.160 1.125 -0.244 RESID 124 (T): 1.242 -0.455 0.856 2.071 -0.271 0.170 RESID 125 (L): 1.573 -0.133 1.457 3.747 -0.024 0.115 RESID 126 (S): -0.196 0.070 1.444 0.515 -0.169 0.102 RESID 127 (S): -1.719 0.054 -1.461 0.487 -0.147 -0.017 RESID 128 (R): -1.052 0.230 -0.561 -0.993 0.176 -0.495 RESID 129 (D): 2.188 0.075 -0.514 -0.751 0.145 0.319 RESID 130 (D): -0.269 0.145 1.291 0.521 3.397 -0.201 RESID 131 (H): 10.579 0.127 1.878 1.143 -1.021 0.997 RESID 132 (R): 2.541 -0.015 -0.731 0.426 -0.845 1.558 RESID 133 (L): -3.057 -0.257 -0.213 0.302 0.776 0.410 RESID 134 (G): -0.109 ----- 0.278 -0.093 ----- -0.181 RESID 135 (E): 4.161 0.011 1.365 0.958 0.124 0.154 RESID 136 (L): 0.278 -0.453 -0.648 0.719 -2.043 -0.262 RESID 137 (Q): 1.647 -0.102 0.604 2.314 1.079 0.692 RESID 138 (D): 2.473 -0.182 0.723 1.946 -0.627 0.292 RESID 139 (E): 0.485 -0.195 -0.046 0.983 0.645 0.077 RESID 140 (A): -1.016 -0.398 -0.211 -0.069 1.289 0.651 RESID 141 (R): 1.020 -0.210 0.800 0.532 -0.218 0.087 RESID 142 (N): -0.007 -0.100 0.390 0.406 0.783 -0.125 RESID 143 (R): -2.331 -0.363 -0.554 0.521 0.789 -0.052 RESID 144 (C): -3.999 -0.076 -0.373 -2.661 0.476 -0.057 RESID 145 (G): 0.134 ----- 1.261 1.028 ----- -0.515 RESID 146 (W): -2.126 -0.279 0.735 0.781 -0.538 -0.369 RESID 147 (D): -0.162 -0.055 -0.156 1.517 0.766 0.275 RESID 148 (I): 1.853 0.477 -0.410 -1.031 1.060 0.604 RESID 149 (A): 6.056 0.396 -0.244 -0.698 0.442 0.284 RESID 150 (G): 1.818 ----- -0.401 0.589 ----- 0.399 RESID 151 (D): 0.618 0.229 ----- -1.951 0.436 0.365 RESID 152 (P): ----- -0.049 0.939 0.670 -0.664 ----- RESID 153 (G): -0.218 ----- 0.022 0.345 ----- 0.407 RESID 154 (S): 2.738 0.324 0.542 -0.359 2.123 -0.383 RESID 155 (I): 1.581 0.132 -1.892 -0.111 -0.087 -0.014 DATA CS_STAT_INFO N RMS: 2.538 ppm Count: 146 Average Difference: -0.539 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 166 Average Difference: 0.030 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 146 Average Difference: -0.238 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 155 Average Difference: -0.386 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 144 Average Difference: -0.032 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 146 Average Difference: -0.125 +/- 0.494 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 126.081 -3.503 RESID 1 (M): HA 4.438 4.438 4.361 0.077 RESID 1 (M): C 175.498 175.498 174.768 0.730 RESID 1 (M): CA 55.209 55.209 56.385 -1.176 RESID 1 (M): CB 33.127 33.127 33.228 -0.101 RESID 1 (M): H 8.334 8.334 8.472 -0.138 RESID 2 (A): N 125.676 125.676 127.857 -2.181 RESID 2 (A): HA 4.321 4.321 4.613 -0.292 RESID 2 (A): C 177.475 177.475 175.850 1.625 RESID 2 (A): CA 52.543 52.543 51.489 1.054 RESID 2 (A): CB 19.224 19.224 20.495 -1.271 RESID 2 (A): H 8.413 8.413 8.341 0.072 RESID 3 (C): N 118.706 118.706 121.797 -3.091 RESID 3 (C): HA 4.582 4.582 4.679 -0.098 RESID 3 (C): C 174.779 174.779 175.125 -0.346 RESID 3 (C): CA 58.348 58.348 57.085 1.263 RESID 3 (C): CB 28.183 28.183 29.754 -1.571 RESID 3 (C): H 8.396 8.396 8.470 -0.074 RESID 4 (T): N 115.763 115.763 115.218 0.545 RESID 4 (T): HA 4.377 4.377 4.453 -0.076 RESID 4 (T): C 174.653 174.653 174.195 0.458 RESID 4 (T): CA 61.719 61.719 61.950 -0.231 RESID 4 (T): CB 69.767 69.767 69.356 0.411 RESID 4 (T): H 8.211 8.211 8.772 -0.561 RESID 5 (G): N 110.808 110.808 111.760 -0.952 RESID 5 (G): CA 44.433 44.433 45.366 -0.933 RESID 5 (G): H 8.222 8.222 8.081 0.141 RESID 6 (P): HA 4.189 4.189 4.606 -0.417 RESID 6 (P): C 175.723 175.723 175.552 0.171 RESID 6 (P): CA 63.210 63.210 62.686 0.524 RESID 6 (P): CB 31.090 31.090 33.247 -2.157 RESID 7 (S): N 115.811 115.811 109.550 6.261 RESID 7 (S): HA 4.607 4.607 4.553 0.054 RESID 7 (S): C 173.309 173.309 174.801 -1.492 RESID 7 (S): CA 57.647 57.647 56.880 0.767 RESID 7 (S): CB 65.566 65.566 64.823 0.743 RESID 7 (S): H 8.078 8.078 7.716 0.362 RESID 8 (L): N 121.865 121.865 121.562 0.303 RESID 8 (L): HA 4.303 4.303 4.531 -0.228 RESID 8 (L): CA 59.649 59.649 59.818 -0.169 RESID 8 (L): CB 39.579 39.579 40.752 -1.173 RESID 8 (L): H 9.890 9.890 9.102 0.788 RESID 9 (P): HA 4.561 4.561 4.899 -0.338 RESID 9 (P): C 179.805 179.805 179.179 0.626 RESID 9 (P): CA 66.441 66.441 65.886 0.555 RESID 9 (P): CB 31.042 31.042 31.460 -0.418 RESID 10 (S): N 114.120 114.120 115.920 -1.800 RESID 10 (S): HA 4.356 4.356 4.148 0.208 RESID 10 (S): C 176.255 176.255 176.330 -0.075 RESID 10 (S): CA 62.273 62.273 62.021 0.252 RESID 10 (S): CB 62.789 62.789 62.892 -0.103 RESID 10 (S): H 7.984 7.984 8.763 -0.779 RESID 11 (A): N 126.630 126.630 123.623 3.007 RESID 11 (A): HA 3.749 3.749 3.846 -0.097 RESID 11 (A): C 179.178 179.178 179.499 -0.321 RESID 11 (A): CA 55.193 55.193 54.738 0.455 RESID 11 (A): CB 17.365 17.365 18.073 -0.708 RESID 11 (A): H 8.407 8.407 7.794 0.613 RESID 12 (F): N 116.698 116.698 119.396 -2.698 RESID 12 (F): HA 3.937 3.937 4.053 -0.116 RESID 12 (F): C 178.386 178.386 177.278 1.108 RESID 12 (F): CA 62.011 62.011 60.424 1.587 RESID 12 (F): CB 38.775 38.775 38.981 -0.206 RESID 12 (F): H 7.743 7.743 7.828 -0.085 RESID 13 (D): N 119.884 119.884 120.743 -0.859 RESID 13 (D): HA 4.402 4.402 4.481 -0.079 RESID 13 (D): C 179.625 179.625 179.269 0.356 RESID 13 (D): CA 57.354 57.354 57.272 0.083 RESID 13 (D): CB 40.257 40.257 40.724 -0.467 RESID 13 (D): H 7.914 7.914 8.392 -0.478 RESID 14 (I): N 123.303 123.303 120.305 2.998 RESID 14 (I): HA 3.640 3.640 3.791 -0.151 RESID 14 (I): C 179.123 179.123 178.133 0.990 RESID 14 (I): CA 65.438 65.438 64.288 1.150 RESID 14 (I): CB 37.466 37.466 37.706 -0.240 RESID 14 (I): H 8.115 8.115 7.899 0.216 RESID 15 (L): N 118.621 118.621 121.534 -2.913 RESID 15 (L): HA 3.846 3.846 4.158 -0.312 RESID 15 (L): C 178.603 178.603 177.873 0.730 RESID 15 (L): CA 57.504 57.504 57.546 -0.042 RESID 15 (L): CB 42.035 42.035 41.631 0.404 RESID 15 (L): H 7.648 7.648 8.023 -0.375 RESID 16 (G): N 103.419 103.419 105.388 -1.969 RESID 16 (G): C 175.087 175.087 174.282 0.805 RESID 16 (G): CA 46.778 46.778 45.773 1.005 RESID 16 (G): H 8.219 8.219 7.905 0.314 RESID 17 (A): N 121.895 121.895 121.801 0.094 RESID 17 (A): HA 4.381 4.381 4.675 -0.294 RESID 17 (A): C 178.051 178.051 177.399 0.652 RESID 17 (A): CA 52.239 52.239 51.607 0.632 RESID 17 (A): CB 18.869 18.869 18.539 0.330 RESID 17 (A): H 7.607 7.607 7.102 0.505 RESID 18 (A): N 121.318 121.318 122.648 -1.330 RESID 18 (A): HA 4.120 4.120 4.290 -0.170 RESID 18 (A): C 178.427 178.427 177.040 1.387 RESID 18 (A): CA 54.002 54.002 53.012 0.990 RESID 18 (A): CB 19.091 19.091 20.610 -1.519 RESID 18 (A): H 7.474 7.474 7.395 0.079 RESID 19 (G): N 104.401 104.401 105.607 -1.206 RESID 19 (G): C 173.477 173.477 173.719 -0.242 RESID 19 (G): CA 44.041 44.041 45.141 -1.100 RESID 19 (G): H 7.624 7.624 7.648 -0.024 RESID 20 (Q): N 120.141 120.141 123.254 -3.113 RESID 20 (Q): HA 3.810 3.810 3.833 -0.023 RESID 20 (Q): C 177.255 177.255 177.487 -0.232 RESID 20 (Q): CA 60.028 60.028 59.114 0.914 RESID 20 (Q): CB 29.092 29.092 28.648 0.444 RESID 20 (Q): H 8.553 8.553 8.705 -0.152 RESID 21 (D): N 116.957 116.957 117.552 -0.595 RESID 21 (D): HA 4.353 4.353 4.420 -0.067 RESID 21 (D): C 179.392 179.392 177.971 1.421 RESID 21 (D): CA 57.833 57.833 57.437 0.396 RESID 21 (D): CB 39.786 39.786 39.661 0.125 RESID 21 (D): H 8.523 8.523 8.536 -0.013 RESID 22 (K): N 121.936 121.936 119.064 2.872 RESID 22 (K): HA 4.311 4.311 4.240 0.071 RESID 22 (K): C 178.862 178.862 178.434 0.428 RESID 22 (K): CA 57.487 57.487 58.938 -1.450 RESID 22 (K): CB 30.907 30.907 32.054 -1.147 RESID 22 (K): H 8.155 8.155 8.239 -0.084 RESID 23 (L): N 119.132 119.132 120.019 -0.887 RESID 23 (L): HA 4.001 4.001 4.085 -0.084 RESID 23 (L): C 178.787 178.787 178.768 0.019 RESID 23 (L): CA 58.360 58.360 57.389 0.971 RESID 23 (L): CB 41.243 41.243 40.795 0.447 RESID 23 (L): H 8.174 8.174 7.949 0.225 RESID 24 (L): N 120.186 120.186 119.526 0.660 RESID 24 (L): HA 3.930 3.930 3.780 0.150 RESID 24 (L): C 179.604 179.604 179.321 0.283 RESID 24 (L): CA 58.249 58.249 57.880 0.369 RESID 24 (L): CB 41.648 41.648 40.039 1.609 RESID 24 (L): H 8.628 8.628 7.547 1.081 RESID 25 (Y): N 121.109 121.109 120.235 0.874 RESID 25 (Y): HA 4.420 4.420 4.192 0.228 RESID 25 (Y): C 178.204 178.204 177.878 0.326 RESID 25 (Y): CA 60.727 60.727 61.276 -0.549 RESID 25 (Y): CB 37.439 37.439 37.873 -0.434 RESID 25 (Y): H 7.720 7.720 8.802 -1.082 RESID 26 (L): N 121.381 121.381 119.423 1.958 RESID 26 (L): HA 3.722 3.722 2.942 0.780 RESID 26 (L): C 177.963 177.963 178.948 -0.985 RESID 26 (L): CA 57.609 57.609 57.742 -0.133 RESID 26 (L): CB 42.090 42.090 41.200 0.889 RESID 26 (L): H 8.533 8.533 7.724 0.809 RESID 27 (K): N 120.589 120.589 118.737 1.852 RESID 27 (K): HA 3.648 3.648 3.842 -0.194 RESID 27 (K): C 176.817 176.817 179.050 -2.233 RESID 27 (K): CA 59.880 59.880 59.351 0.529 RESID 27 (K): CB 32.131 32.131 31.866 0.265 RESID 27 (K): H 8.695 8.695 8.250 0.445 RESID 28 (H): N 113.296 113.296 116.974 -3.678 RESID 28 (H): HA 4.396 4.396 4.342 0.054 RESID 28 (H): C 177.753 177.753 176.856 0.897 RESID 28 (H): CA 58.518 58.518 58.976 -0.458 RESID 28 (H): CB 30.131 30.131 29.658 0.473 RESID 28 (H): H 7.097 7.097 8.099 -1.002 RESID 29 (K): N 120.962 120.962 118.713 2.249 RESID 29 (K): HA 3.833 3.833 4.131 -0.298 RESID 29 (K): C 178.988 178.988 179.399 -0.411 RESID 29 (K): CA 59.001 59.001 58.345 0.656 RESID 29 (K): CB 33.765 33.765 32.772 0.993 RESID 29 (K): H 8.326 8.326 7.774 0.552 RESID 30 (L): N 113.735 113.735 118.566 -4.831 RESID 30 (L): HA 4.148 4.148 3.986 0.162 RESID 30 (L): C 175.849 175.849 177.603 -1.754 RESID 30 (L): CA 55.251 55.251 56.369 -1.118 RESID 30 (L): CB 41.460 41.460 41.023 0.437 RESID 30 (L): H 8.390 8.390 8.124 0.266 RESID 31 (K): N 116.451 116.451 116.743 -0.292 RESID 31 (K): HA 3.640 3.640 3.964 -0.324 RESID 31 (K): C 176.422 176.422 177.035 -0.613 RESID 31 (K): CA 56.562 56.562 58.228 -1.666 RESID 31 (K): CB 32.147 32.147 32.243 -0.096 RESID 31 (K): H 6.864 6.864 7.331 -0.467 RESID 32 (T): N 116.245 116.245 115.680 0.565 RESID 32 (T): HA 4.492 4.492 4.670 -0.178 RESID 32 (T): CA 59.774 59.774 59.722 0.052 RESID 32 (T): CB 69.772 69.772 69.532 0.240 RESID 32 (T): H 7.208 7.208 7.429 -0.221 RESID 33 (P): HA 4.228 4.228 4.498 -0.270 RESID 33 (P): C 176.358 176.358 175.907 0.451 RESID 33 (P): CA 63.381 63.381 62.284 1.097 RESID 33 (P): CB 32.235 32.235 32.553 -0.318 RESID 34 (R): N 123.301 123.301 117.795 5.506 RESID 34 (R): HA 4.740 4.740 4.803 -0.063 RESID 34 (R): CA 53.276 53.276 52.535 0.741 RESID 34 (R): CB 32.121 32.121 29.087 3.034 RESID 34 (R): H 8.454 8.454 7.868 0.586 RESID 35 (P): HA 4.337 4.337 4.458 -0.121 RESID 35 (P): C 177.915 177.915 177.262 0.653 RESID 35 (P): CA 63.486 63.486 63.524 -0.038 RESID 35 (P): CB 31.830 31.830 29.931 1.899 RESID 36 (G): N 110.579 110.579 113.753 -3.174 RESID 36 (G): C 174.396 174.396 174.245 0.151 RESID 36 (G): CA 45.990 45.990 44.527 1.463 RESID 36 (G): H 8.818 8.818 8.601 0.217 RESID 37 (C): N 118.222 118.222 119.292 -1.070 RESID 37 (C): HA 4.696 4.696 4.377 0.319 RESID 37 (C): C 174.123 174.123 174.396 -0.273 RESID 37 (C): CA 58.205 58.205 59.255 -1.050 RESID 37 (C): CB 27.965 27.965 28.967 -1.002 RESID 37 (C): H 7.714 7.714 7.595 0.119 RESID 38 (Q): N 123.427 123.427 122.557 0.870 RESID 38 (Q): HA 4.305 4.305 4.718 -0.413 RESID 38 (Q): C 176.276 176.276 175.369 0.907 RESID 38 (Q): CA 57.749 57.749 55.692 2.057 RESID 38 (Q): CB 28.685 28.685 30.222 -1.537 RESID 38 (Q): H 8.822 8.822 8.406 0.416 RESID 39 (G): N 109.239 109.239 106.823 2.416 RESID 39 (G): C 174.870 174.870 175.585 -0.715 RESID 39 (G): CA 45.151 45.151 45.463 -0.312 RESID 39 (G): H 8.804 8.804 8.301 0.503 RESID 40 (Q): N 119.686 119.686 120.816 -1.130 RESID 40 (Q): HA 3.808 3.808 4.003 -0.195 RESID 40 (Q): C 176.371 176.371 177.332 -0.961 RESID 40 (Q): CA 59.556 59.556 59.808 -0.252 RESID 40 (Q): CB 28.727 28.727 28.857 -0.130 RESID 40 (Q): H 8.393 8.393 8.545 -0.152 RESID 41 (D): N 118.745 118.745 119.831 -1.086 RESID 41 (D): HA 4.423 4.423 4.316 0.107 RESID 41 (D): C 178.998 178.998 178.594 0.404 RESID 41 (D): CA 56.380 56.380 57.262 -0.882 RESID 41 (D): CB 39.338 39.338 40.277 -0.939 RESID 41 (D): H 8.378 8.378 8.120 0.258 RESID 42 (L): N 124.709 124.709 119.977 4.732 RESID 42 (L): HA 3.943 3.943 3.954 -0.011 RESID 42 (L): C 177.927 177.927 178.639 -0.712 RESID 42 (L): CA 57.422 57.422 57.966 -0.544 RESID 42 (L): CB 41.248 41.248 41.891 -0.643 RESID 42 (L): H 8.112 8.112 7.678 0.434 RESID 43 (L): N 118.567 118.567 119.565 -0.998 RESID 43 (L): HA 4.106 4.106 3.597 0.509 RESID 43 (L): C 178.079 178.079 178.436 -0.357 RESID 43 (L): CA 57.399 57.399 56.980 0.419 RESID 43 (L): CB 40.594 40.594 41.513 -0.919 RESID 43 (L): H 8.000 8.000 7.764 0.236 RESID 44 (H): N 118.301 118.301 117.632 0.669 RESID 44 (H): HA 3.696 3.696 3.935 -0.239 RESID 44 (H): C 175.892 175.892 176.869 -0.977 RESID 44 (H): CA 61.411 61.411 58.806 2.605 RESID 44 (H): CB 29.643 29.643 30.186 -0.543 RESID 44 (H): H 8.680 8.680 8.433 0.247 RESID 45 (A): N 119.693 119.693 120.290 -0.597 RESID 45 (A): HA 3.833 3.833 4.107 -0.274 RESID 45 (A): C 179.114 179.114 178.660 0.454 RESID 45 (A): CA 55.773 55.773 54.710 1.063 RESID 45 (A): CB 17.386 17.386 18.722 -1.336 RESID 45 (A): H 7.446 7.446 8.204 -0.758 RESID 46 (M): N 116.005 116.005 116.580 -0.575 RESID 46 (M): HA 3.775 3.775 3.897 -0.122 RESID 46 (M): C 177.728 177.728 177.082 0.646 RESID 46 (M): CA 60.106 60.106 57.646 2.460 RESID 46 (M): CB 33.824 33.824 31.390 2.433 RESID 46 (M): H 7.864 7.864 7.045 0.819 RESID 47 (V): N 121.171 121.171 119.720 1.451 RESID 47 (V): HA 3.244 3.244 3.666 -0.422 RESID 47 (V): C 177.376 177.376 177.204 0.172 RESID 47 (V): CA 67.275 67.275 64.450 2.825 RESID 47 (V): CB 31.207 31.207 31.717 -0.510 RESID 47 (V): H 8.403 8.403 7.728 0.675 RESID 48 (L): N 117.798 117.798 120.636 -2.838 RESID 48 (L): HA 3.748 3.748 3.836 -0.088 RESID 48 (L): C 179.538 179.538 179.430 0.108 RESID 48 (L): CA 58.339 58.339 58.068 0.271 RESID 48 (L): CB 41.153 41.153 40.288 0.865 RESID 48 (L): H 7.823 7.823 7.501 0.322 RESID 49 (L): N 118.085 118.085 118.758 -0.673 RESID 49 (L): HA 3.819 3.819 3.951 -0.132 RESID 49 (L): C 181.440 181.440 178.993 2.447 RESID 49 (L): CA 58.306 58.306 58.619 -0.313 RESID 49 (L): CB 41.133 41.133 41.504 -0.371 RESID 49 (L): H 7.844 7.844 7.689 0.155 RESID 50 (K): N 120.240 120.240 117.470 2.770 RESID 50 (K): HA 4.165 4.165 4.118 0.047 RESID 50 (K): C 178.310 178.310 178.045 0.265 RESID 50 (K): CA 56.179 56.179 58.773 -2.594 RESID 50 (K): CB 31.135 31.135 31.809 -0.674 RESID 50 (K): H 8.125 8.125 7.749 0.376 RESID 51 (L): N 120.032 120.032 117.089 2.943 RESID 51 (L): HA 4.311 4.311 4.377 -0.066 RESID 51 (L): C 177.207 177.207 178.223 -1.016 RESID 51 (L): CA 55.371 55.371 55.693 -0.322 RESID 51 (L): CB 43.630 43.630 42.865 0.765 RESID 51 (L): H 8.025 8.025 7.810 0.215 RESID 52 (G): N 108.071 108.071 105.089 2.982 RESID 52 (G): C 175.160 175.160 173.791 1.369 RESID 52 (G): CA 45.674 45.674 44.580 1.094 RESID 52 (G): H 7.900 7.900 8.202 -0.302 RESID 53 (Q): N 122.790 122.790 118.163 4.627 RESID 53 (Q): HA 4.612 4.612 4.723 -0.112 RESID 53 (Q): C 175.887 175.887 175.666 0.221 RESID 53 (Q): CA 54.062 54.062 54.355 -0.293 RESID 53 (Q): CB 26.062 26.062 28.306 -2.244 RESID 53 (Q): H 8.073 8.073 7.673 0.400 RESID 54 (E): N 120.601 120.601 122.913 -2.312 RESID 54 (E): HA 3.725 3.725 4.054 -0.329 RESID 54 (E): C 178.242 178.242 177.027 1.215 RESID 54 (E): CA 60.753 60.753 59.095 1.658 RESID 54 (E): CB 30.072 30.072 29.183 0.889 RESID 54 (E): H 7.753 7.753 8.762 -1.009 RESID 55 (T): N 116.391 116.391 116.251 0.140 RESID 55 (T): HA 3.871 3.871 3.907 -0.036 RESID 55 (T): C 176.644 176.644 176.764 -0.120 RESID 55 (T): CA 67.028 67.028 67.130 -0.102 RESID 55 (T): CB 68.161 68.161 68.558 -0.397 RESID 55 (T): H 8.517 8.517 8.423 0.094 RESID 56 (E): N 121.830 121.830 119.543 2.287 RESID 56 (E): HA 3.943 3.943 4.235 -0.292 RESID 56 (E): C 179.578 179.578 177.805 1.773 RESID 56 (E): CA 60.068 60.068 59.088 0.980 RESID 56 (E): CB 29.322 29.322 29.390 -0.068 RESID 56 (E): H 8.589 8.589 7.507 1.082 RESID 57 (A): N 122.430 122.430 123.514 -1.084 RESID 57 (A): HA 3.902 3.902 3.762 0.140 RESID 57 (A): C 179.389 179.389 179.572 -0.183 RESID 57 (A): CA 55.469 55.469 55.159 0.310 RESID 57 (A): CB 18.854 18.854 18.270 0.584 RESID 57 (A): H 8.625 8.625 7.845 0.780 RESID 58 (R): N 117.333 117.333 117.023 0.310 RESID 58 (R): HA 3.838 3.838 3.979 -0.141 RESID 58 (R): C 179.304 179.304 178.878 0.426 RESID 58 (R): CA 60.822 60.822 59.473 1.349 RESID 58 (R): CB 30.058 30.058 30.047 0.011 RESID 58 (R): H 8.465 8.465 8.343 0.122 RESID 59 (I): N 121.120 121.120 121.277 -0.157 RESID 59 (I): HA 3.761 3.761 3.667 0.094 RESID 59 (I): C 179.389 179.389 177.779 1.610 RESID 59 (I): CA 65.223 65.223 64.990 0.232 RESID 59 (I): CB 38.301 38.301 37.779 0.522 RESID 59 (I): H 7.746 7.746 8.181 -0.435 RESID 60 (S): N 117.548 117.548 115.565 1.983 RESID 60 (S): HA 4.252 4.252 4.156 0.096 RESID 60 (S): C 177.179 177.179 177.564 -0.385 RESID 60 (S): CA 62.616 62.616 61.906 0.710 RESID 60 (S): CB 62.765 62.765 63.001 -0.236 RESID 60 (S): H 8.008 8.008 7.965 0.043 RESID 61 (L): N 120.438 120.438 122.117 -1.679 RESID 61 (L): HA 3.933 3.933 4.001 -0.068 RESID 61 (L): C 180.019 180.019 178.976 1.043 RESID 61 (L): CA 57.927 57.927 58.086 -0.159 RESID 61 (L): CB 41.239 41.239 41.855 -0.616 RESID 61 (L): H 8.687 8.687 8.540 0.147 RESID 62 (E): N 123.559 123.559 118.603 4.956 RESID 62 (E): HA 4.077 4.077 4.099 -0.022 RESID 62 (E): C 179.190 179.190 177.387 1.803 RESID 62 (E): CA 59.308 59.308 58.168 1.140 RESID 62 (E): CB 28.857 28.857 29.771 -0.914 RESID 62 (E): H 8.303 8.303 8.301 0.002 RESID 63 (A): N 120.247 120.247 120.534 -0.287 RESID 63 (A): HA 4.258 4.258 4.398 -0.140 RESID 63 (A): C 178.930 178.930 177.805 1.125 RESID 63 (A): CA 54.035 54.035 52.493 1.542 RESID 63 (A): CB 17.903 17.903 19.138 -1.235 RESID 63 (A): H 7.264 7.264 7.708 -0.444 RESID 64 (L): N 117.882 117.882 119.357 -1.475 RESID 64 (L): HA 4.501 4.501 4.564 -0.063 RESID 64 (L): C 177.475 177.475 176.957 0.518 RESID 64 (L): CA 53.929 53.929 53.636 0.293 RESID 64 (L): CB 42.710 42.710 41.647 1.063 RESID 64 (L): H 7.214 7.214 7.321 -0.107 RESID 65 (K): N 117.238 117.238 120.624 -3.386 RESID 65 (K): HA 4.016 4.016 4.001 0.015 RESID 65 (K): C 175.742 175.742 177.161 -1.419 RESID 65 (K): CA 59.157 59.157 58.681 0.476 RESID 65 (K): CB 32.395 32.395 32.031 0.364 RESID 65 (K): H 6.972 6.972 8.478 -1.506 RESID 66 (A): N 123.105 123.105 121.068 2.037 RESID 66 (A): HA 4.198 4.198 4.271 -0.073 RESID 66 (A): C 177.322 177.322 177.230 0.092 RESID 66 (A): CA 53.609 53.609 53.133 0.476 RESID 66 (A): CB 18.409 18.409 19.286 -0.877 RESID 66 (A): H 8.442 8.442 8.016 0.426 RESID 67 (D): N 119.782 119.782 118.231 1.551 RESID 67 (D): HA 4.700 4.700 4.464 0.236 RESID 67 (D): C 176.206 176.206 175.479 0.727 RESID 67 (D): CA 53.116 53.116 54.304 -1.188 RESID 67 (D): CB 42.974 42.974 40.357 2.617 RESID 67 (D): H 8.447 8.447 7.730 0.717 RESID 68 (A): N 128.893 128.893 124.924 3.969 RESID 68 (A): HA 3.867 3.867 4.320 -0.453 RESID 68 (A): C 180.524 180.524 178.302 2.222 RESID 68 (A): CA 55.476 55.476 53.183 2.293 RESID 68 (A): CB 19.226 19.226 19.995 -0.769 RESID 68 (A): H 9.029 9.029 8.305 0.724 RESID 69 (V): N 119.037 119.037 120.123 -1.086 RESID 69 (V): HA 3.583 3.583 3.766 -0.183 RESID 69 (V): C 177.398 177.398 177.254 0.144 RESID 69 (V): CA 66.563 66.563 66.083 0.480 RESID 69 (V): CB 30.320 30.320 31.669 -1.349 RESID 69 (V): H 8.557 8.557 7.800 0.757 RESID 70 (A): N 123.436 123.436 120.243 3.193 RESID 70 (A): HA 3.816 3.816 3.935 -0.119 RESID 70 (A): C 180.426 180.426 178.382 2.044 RESID 70 (A): CA 55.556 55.556 54.809 0.747 RESID 70 (A): CB 19.095 19.095 18.300 0.794 RESID 70 (A): H 7.712 7.712 8.645 -0.933 RESID 71 (R): N 116.298 116.298 115.782 0.516 RESID 71 (R): HA 3.967 3.967 4.267 -0.300 RESID 71 (R): C 178.852 178.852 178.488 0.364 RESID 71 (R): CA 60.411 60.411 58.084 2.327 RESID 71 (R): CB 30.737 30.737 30.205 0.532 RESID 71 (R): H 8.006 8.006 8.066 -0.060 RESID 72 (L): N 122.591 122.591 121.111 1.480 RESID 72 (L): HA 4.123 4.123 4.333 -0.210 RESID 72 (L): C 178.295 178.295 177.140 1.155 RESID 72 (L): CA 58.526 58.526 56.830 1.696 RESID 72 (L): CB 41.697 41.697 41.380 0.316 RESID 72 (L): H 7.542 7.542 8.268 -0.726 RESID 73 (V): N 119.763 119.763 117.967 1.796 RESID 73 (V): HA 3.763 3.763 4.505 -0.742 RESID 73 (V): C 177.988 177.988 176.823 1.165 RESID 73 (V): CA 66.594 66.594 63.499 3.095 RESID 73 (V): CB 31.293 31.293 31.299 -0.006 RESID 73 (V): H 8.282 8.282 8.053 0.229 RESID 74 (A): N 121.123 121.123 122.889 -1.766 RESID 74 (A): HA 4.019 4.019 4.414 -0.395 RESID 74 (A): C 179.379 179.379 178.747 0.632 RESID 74 (A): CA 54.682 54.682 55.280 -0.598 RESID 74 (A): CB 18.052 18.052 19.269 -1.217 RESID 74 (A): H 8.389 8.389 7.999 0.390 RESID 75 (R): N 117.746 117.746 116.079 1.667 RESID 75 (R): HA 4.388 4.388 4.502 -0.114 RESID 75 (R): C 178.501 178.501 178.073 0.428 RESID 75 (R): CA 58.518 58.518 57.699 0.819 RESID 75 (R): CB 30.896 30.896 30.073 0.823 RESID 75 (R): H 8.060 8.060 7.963 0.097 RESID 76 (Q): N 116.893 116.893 120.097 -3.204 RESID 76 (Q): HA 3.936 3.936 4.024 -0.088 RESID 76 (Q): C 177.929 177.929 176.110 1.819 RESID 76 (Q): CA 58.122 58.122 58.123 -0.001 RESID 76 (Q): CB 28.429 28.429 28.699 -0.270 RESID 76 (Q): H 8.446 8.446 7.929 0.517 RESID 77 (W): N 115.089 115.089 118.313 -3.224 RESID 77 (W): HA 4.859 4.859 4.703 0.156 RESID 77 (W): C 175.976 175.976 177.766 -1.790 RESID 77 (W): CA 59.383 59.383 58.358 1.025 RESID 77 (W): CB 30.977 30.977 31.084 -0.107 RESID 77 (W): H 8.239 8.239 7.777 0.462 RESID 78 (A): N 119.710 119.710 119.562 0.148 RESID 78 (A): HA 4.813 4.813 4.167 0.646 RESID 78 (A): C 177.056 177.056 178.231 -1.175 RESID 78 (A): CA 51.042 51.042 54.189 -3.147 RESID 78 (A): CB 20.809 20.809 18.935 1.874 RESID 78 (A): H 7.568 7.568 7.638 -0.070 RESID 79 (G): N 107.532 107.532 105.404 2.128 RESID 79 (G): C 174.552 174.552 175.184 -0.632 RESID 79 (G): CA 46.759 46.759 45.140 1.619 RESID 79 (G): H 7.916 7.916 8.235 -0.319 RESID 80 (V): N 120.012 120.012 119.751 0.261 RESID 80 (V): HA 3.936 3.936 3.828 0.108 RESID 80 (V): C 175.293 175.293 176.861 -1.568 RESID 80 (V): CA 62.394 62.394 63.731 -1.337 RESID 80 (V): CB 32.028 32.028 31.991 0.037 RESID 80 (V): H 7.596 7.596 8.075 -0.479 RESID 81 (D): N 126.465 126.465 123.518 2.947 RESID 81 (D): HA 4.601 4.601 4.548 0.053 RESID 81 (D): C 175.900 175.900 175.798 0.102 RESID 81 (D): CA 54.275 54.275 54.096 0.179 RESID 81 (D): CB 41.197 41.197 39.432 1.765 RESID 81 (D): H 8.430 8.430 8.608 -0.178 RESID 82 (S): N 115.688 115.688 112.676 3.012 RESID 82 (S): HA 4.527 4.527 4.014 0.513 RESID 82 (S): C 174.749 174.749 174.849 -0.100 RESID 82 (S): CA 57.813 57.813 59.156 -1.343 RESID 82 (S): CB 64.274 64.274 62.658 1.615 RESID 82 (S): H 8.120 8.120 8.188 -0.068 RESID 83 (T): N 115.318 115.318 112.012 3.306 RESID 83 (T): HA 4.313 4.313 3.973 0.340 RESID 83 (T): C 174.525 174.525 175.005 -0.480 RESID 83 (T): CA 62.125 62.125 64.345 -2.220 RESID 83 (T): CB 69.400 69.400 69.088 0.312 RESID 83 (T): H 8.296 8.296 8.085 0.211 RESID 84 (E): N 122.674 122.674 120.166 2.508 RESID 84 (E): HA 4.223 4.223 4.442 -0.219 RESID 84 (E): C 175.704 175.704 174.800 0.904 RESID 84 (E): CA 56.278 56.278 55.760 0.518 RESID 84 (E): CB 30.509 30.509 30.508 0.001 RESID 84 (E): H 8.292 8.292 8.135 0.157 RESID 85 (D): N 123.022 123.022 119.639 3.383 RESID 85 (D): HA 4.831 4.831 4.957 -0.126 RESID 85 (D): CA 52.701 52.701 51.893 0.808 RESID 85 (D): CB 40.972 40.972 41.405 -0.433 RESID 85 (D): H 8.369 8.369 8.292 0.077 RESID 86 (P): HA 4.387 4.387 4.495 -0.108 RESID 86 (P): C 176.488 176.488 175.533 0.955 RESID 86 (P): CA 63.408 63.408 63.010 0.398 RESID 86 (P): CB 32.010 32.010 30.614 1.395 RESID 87 (E): N 119.923 119.923 122.559 -2.636 RESID 87 (E): HA 4.316 4.316 4.497 -0.181 RESID 87 (E): C 175.945 175.945 174.747 1.198 RESID 87 (E): CA 55.748 55.748 55.242 0.506 RESID 87 (E): CB 31.103 31.103 31.580 -0.477 RESID 87 (E): H 8.147 8.147 8.090 0.057 RESID 88 (E): N 123.715 123.715 123.669 0.046 RESID 88 (E): HA 4.524 4.524 4.492 0.032 RESID 88 (E): CA 54.394 54.394 54.688 -0.294 RESID 88 (E): CB 29.796 29.796 30.111 -0.315 RESID 88 (E): H 8.535 8.535 8.596 -0.061 RESID 89 (P): HA 4.673 4.673 4.629 0.044 RESID 89 (P): CA 61.531 61.531 61.248 0.283 RESID 89 (P): CB 31.575 31.575 31.631 -0.056 RESID 90 (P): HA 4.475 4.475 4.489 -0.014 RESID 90 (P): C 178.075 178.075 176.068 2.007 RESID 90 (P): CA 64.211 64.211 64.071 0.140 RESID 90 (P): CB 31.963 31.963 31.913 0.050 RESID 91 (D): N 117.462 117.462 116.737 0.725 RESID 91 (D): HA 5.047 5.047 4.992 0.055 RESID 91 (D): C 177.630 177.630 177.695 -0.065 RESID 91 (D): CA 54.012 54.012 52.974 1.038 RESID 91 (D): CB 40.281 40.281 39.443 0.838 RESID 91 (D): H 8.698 8.698 8.492 0.206 RESID 92 (V): N 121.506 121.506 118.794 2.712 RESID 92 (V): HA 4.002 4.002 3.658 0.344 RESID 92 (V): C 175.925 175.925 177.456 -1.531 RESID 92 (V): CA 65.261 65.261 66.874 -1.613 RESID 92 (V): CB 32.046 32.046 30.985 1.061 RESID 92 (V): H 7.871 7.871 7.428 0.443 RESID 93 (S): N 116.700 116.700 115.451 1.249 RESID 93 (S): HA 3.991 3.991 4.265 -0.274 RESID 93 (S): C 177.348 177.348 176.208 1.140 RESID 93 (S): CA 62.476 62.476 60.936 1.540 RESID 93 (S): CB 61.943 61.943 62.610 -0.667 RESID 93 (S): H 9.011 9.011 8.283 0.728 RESID 94 (W): N 127.970 127.970 123.131 4.839 RESID 94 (W): HA 4.407 4.407 4.316 0.091 RESID 94 (W): C 177.839 177.839 177.941 -0.102 RESID 94 (W): CA 58.506 58.506 59.780 -1.274 RESID 94 (W): CB 29.988 29.988 28.420 1.568 RESID 94 (W): H 7.721 7.721 8.238 -0.517 RESID 95 (A): N 122.881 122.881 120.750 2.131 RESID 95 (A): HA 3.990 3.990 3.837 0.153 RESID 95 (A): C 180.183 180.183 179.808 0.375 RESID 95 (A): CA 55.911 55.911 55.243 0.668 RESID 95 (A): CB 18.651 18.651 18.111 0.540 RESID 95 (A): H 8.205 8.205 8.378 -0.173 RESID 96 (V): N 117.023 117.023 117.507 -0.484 RESID 96 (V): HA 3.416 3.416 3.573 -0.157 RESID 96 (V): C 177.239 177.239 177.916 -0.677 RESID 96 (V): CA 67.338 67.338 66.354 0.984 RESID 96 (V): CB 31.671 31.671 31.364 0.307 RESID 96 (V): H 8.844 8.844 7.628 1.216 RESID 97 (A): N 122.999 122.999 120.456 2.543 RESID 97 (A): HA 3.727 3.727 3.895 -0.168 RESID 97 (A): C 178.285 178.285 179.224 -0.939 RESID 97 (A): CA 55.999 55.999 54.647 1.352 RESID 97 (A): CB 14.195 14.195 18.074 -3.879 RESID 97 (A): H 7.568 7.568 8.532 -0.964 RESID 98 (R): N 116.176 116.176 118.039 -1.863 RESID 98 (R): HA 4.066 4.066 4.309 -0.243 RESID 98 (R): C 180.142 180.142 179.075 1.067 RESID 98 (R): CA 60.281 60.281 57.967 2.314 RESID 98 (R): CB 30.211 30.211 29.962 0.249 RESID 98 (R): H 7.847 7.847 8.162 -0.315 RESID 99 (L): N 119.745 119.745 122.550 -2.805 RESID 99 (L): HA 4.033 4.033 4.190 -0.157 RESID 99 (L): C 178.949 178.949 178.775 0.174 RESID 99 (L): CA 58.336 58.336 57.920 0.416 RESID 99 (L): CB 41.822 41.822 42.241 -0.419 RESID 99 (L): H 8.458 8.458 8.336 0.122 RESID 100 (Y): N 117.730 117.730 117.243 0.487 RESID 100 (Y): HA 3.868 3.868 4.184 -0.317 RESID 100 (Y): C 178.607 178.607 177.659 0.948 RESID 100 (Y): CA 63.505 63.505 61.067 2.438 RESID 100 (Y): CB 38.070 38.070 37.582 0.488 RESID 100 (Y): H 8.941 8.941 8.605 0.336 RESID 101 (H): N 119.797 119.797 118.066 1.731 RESID 101 (H): HA 4.523 4.523 4.435 0.088 RESID 101 (H): C 176.559 176.559 176.177 0.382 RESID 101 (H): CA 61.166 61.166 58.856 2.310 RESID 101 (H): CB 31.451 31.451 29.571 1.880 RESID 101 (H): H 8.610 8.610 7.841 0.769 RESID 102 (L): N 118.531 118.531 118.017 0.514 RESID 102 (L): HA 3.805 3.805 4.157 -0.352 RESID 102 (L): C 179.429 179.429 178.874 0.555 RESID 102 (L): CA 57.882 57.882 56.032 1.851 RESID 102 (L): CB 42.020 42.020 42.231 -0.211 RESID 102 (L): H 7.335 7.335 7.871 -0.536 RESID 103 (L): N 117.525 117.525 119.991 -2.466 RESID 103 (L): HA 3.739 3.739 3.866 -0.127 RESID 103 (L): C 178.774 178.774 177.796 0.978 RESID 103 (L): CA 58.110 58.110 57.175 0.935 RESID 103 (L): CB 42.030 42.030 41.068 0.962 RESID 103 (L): H 8.465 8.465 7.736 0.729 RESID 104 (A): N 122.967 122.967 119.187 3.780 RESID 104 (A): HA 4.440 4.440 4.601 -0.161 RESID 104 (A): C 182.971 182.971 178.471 4.500 RESID 104 (A): CA 54.971 54.971 53.450 1.521 RESID 104 (A): CB 17.514 17.514 18.705 -1.191 RESID 104 (A): H 8.590 8.590 7.586 1.004 RESID 105 (E): N 122.966 122.966 117.095 5.871 RESID 105 (E): HA 4.002 4.002 4.335 -0.333 RESID 105 (E): C 178.604 178.604 177.482 1.122 RESID 105 (E): CA 59.395 59.395 57.264 2.131 RESID 105 (E): CB 29.794 29.794 29.985 -0.191 RESID 105 (E): H 8.438 8.438 7.951 0.487 RESID 106 (E): N 115.233 115.233 117.038 -1.805 RESID 106 (E): HA 4.405 4.405 4.327 0.078 RESID 106 (E): C 174.792 174.792 176.911 -2.119 RESID 106 (E): CA 55.097 55.097 56.373 -1.276 RESID 106 (E): CB 28.976 28.976 30.004 -1.028 RESID 106 (E): H 7.407 7.407 7.408 -0.001 RESID 107 (K): N 113.470 113.470 113.029 0.441 RESID 107 (K): HA 4.061 4.061 3.969 0.092 RESID 107 (K): C 176.354 176.354 176.473 -0.119 RESID 107 (K): CA 57.158 57.158 57.088 0.070 RESID 107 (K): CB 28.274 28.274 29.191 -0.917 RESID 107 (K): H 8.007 8.007 7.955 0.052 RESID 108 (L): N 116.464 116.464 116.393 0.071 RESID 108 (L): HA 4.365 4.365 4.350 0.015 RESID 108 (L): C 175.618 175.618 176.724 -1.106 RESID 108 (L): CA 55.105 55.105 55.811 -0.706 RESID 108 (L): CB 42.410 42.410 43.163 -0.752 RESID 108 (L): H 8.486 8.486 7.828 0.658 RESID 109 (C): N 112.678 112.678 117.184 -4.506 RESID 109 (C): HA 4.996 4.996 4.966 0.030 RESID 109 (C): CA 54.523 54.523 55.552 -1.029 RESID 109 (C): CB 28.860 28.860 29.361 -0.501 RESID 109 (C): H 7.456 7.456 7.452 0.004 RESID 110 (P): HA 4.560 4.560 4.519 0.041 RESID 110 (P): C 177.619 177.619 177.501 0.118 RESID 110 (P): CA 62.725 62.725 62.551 0.174 RESID 110 (P): CB 32.413 32.413 32.545 -0.132 RESID 111 (A): N 126.794 126.794 121.397 5.397 RESID 111 (A): HA 3.971 3.971 4.181 -0.210 RESID 111 (A): C 179.200 179.200 179.023 0.177 RESID 111 (A): CA 55.301 55.301 53.989 1.312 RESID 111 (A): CB 17.909 17.909 18.266 -0.357 RESID 111 (A): H 8.966 8.966 8.505 0.461 RESID 112 (S): N 111.548 111.548 114.732 -3.184 RESID 112 (S): HA 4.265 4.265 4.150 0.115 RESID 112 (S): C 176.764 176.764 175.979 0.785 RESID 112 (S): CA 60.887 60.887 61.198 -0.311 RESID 112 (S): CB 61.877 61.877 62.370 -0.493 RESID 112 (S): H 8.382 8.382 8.388 -0.006 RESID 113 (L): N 120.782 120.782 121.085 -0.303 RESID 113 (L): HA 4.196 4.196 4.109 0.088 RESID 113 (L): C 179.317 179.317 178.081 1.236 RESID 113 (L): CA 57.368 57.368 57.151 0.217 RESID 113 (L): CB 42.376 42.376 41.666 0.710 RESID 113 (L): H 7.447 7.447 7.412 0.035 RESID 114 (R): N 119.705 119.705 118.996 0.709 RESID 114 (R): HA 4.075 4.075 3.811 0.264 RESID 114 (R): C 177.762 177.762 177.800 -0.038 RESID 114 (R): CA 59.708 59.708 59.762 -0.054 RESID 114 (R): CB 27.948 27.948 29.759 -1.811 RESID 114 (R): H 7.196 7.196 7.932 -0.736 RESID 115 (D): N 121.346 121.346 118.704 2.642 RESID 115 (D): HA 4.833 4.833 4.850 -0.017 RESID 115 (D): C 178.631 178.631 178.226 0.405 RESID 115 (D): CA 58.149 58.149 57.331 0.818 RESID 115 (D): CB 39.862 39.862 40.387 -0.525 RESID 115 (D): H 7.857 7.857 7.265 0.592 RESID 116 (V): N 118.999 118.999 120.293 -1.294 RESID 116 (V): HA 3.805 3.805 3.625 0.180 RESID 116 (V): C 178.229 178.229 177.999 0.230 RESID 116 (V): CA 66.186 66.186 66.158 0.028 RESID 116 (V): CB 32.101 32.101 30.991 1.110 RESID 116 (V): H 8.106 8.106 7.542 0.564 RESID 117 (A): N 121.897 121.897 122.145 -0.248 RESID 117 (A): HA 3.823 3.823 4.083 -0.260 RESID 117 (A): C 181.836 181.836 179.744 2.092 RESID 117 (A): CA 55.590 55.590 54.556 1.034 RESID 117 (A): CB 18.080 18.080 18.409 -0.329 RESID 117 (A): H 8.166 8.166 8.390 -0.224 RESID 118 (Y): N 119.200 119.200 119.031 0.169 RESID 118 (Y): HA 3.993 3.993 4.045 -0.052 RESID 118 (Y): C 178.365 178.365 178.385 -0.020 RESID 118 (Y): CA 65.149 65.149 60.523 4.626 RESID 118 (Y): CB 38.308 38.308 37.906 0.402 RESID 118 (Y): H 8.753 8.753 7.576 1.177 RESID 119 (Q): N 120.500 120.500 118.318 2.182 RESID 119 (Q): HA 3.979 3.979 3.837 0.142 RESID 119 (Q): C 179.265 179.265 178.435 0.830 RESID 119 (Q): CA 60.011 60.011 59.389 0.622 RESID 119 (Q): CB 28.352 28.352 28.412 -0.060 RESID 119 (Q): H 8.767 8.767 8.887 -0.120 RESID 120 (E): N 119.710 119.710 117.570 2.140 RESID 120 (E): HA 4.239 4.239 4.049 0.190 RESID 120 (E): C 179.361 179.361 178.445 0.916 RESID 120 (E): CA 58.524 58.524 58.849 -0.325 RESID 120 (E): CB 29.108 29.108 28.963 0.145 RESID 120 (E): H 8.468 8.468 7.946 0.522 RESID 121 (A): N 124.916 124.916 121.569 3.347 RESID 121 (A): HA 4.270 4.270 4.308 -0.038 RESID 121 (A): C 178.468 178.468 179.640 -1.172 RESID 121 (A): CA 54.939 54.939 54.808 0.131 RESID 121 (A): CB 16.919 16.919 18.552 -1.633 RESID 121 (A): H 7.858 7.858 7.887 -0.029 RESID 122 (V): N 119.263 119.263 115.519 3.744 RESID 122 (V): HA 3.269 3.269 3.475 -0.206 RESID 122 (V): C 178.487 178.487 177.212 1.275 RESID 122 (V): CA 67.130 67.130 65.202 1.928 RESID 122 (V): CB 31.467 31.467 31.485 -0.018 RESID 122 (V): H 8.480 8.480 8.151 0.329 RESID 123 (R): N 121.580 121.580 120.995 0.585 RESID 123 (R): HA 3.949 3.949 4.180 -0.231 RESID 123 (R): C 179.253 179.253 178.459 0.794 RESID 123 (R): CA 60.050 60.050 58.170 1.880 RESID 123 (R): CB 30.044 30.044 28.774 1.270 RESID 123 (R): H 8.315 8.315 8.350 -0.035 RESID 124 (T): N 117.270 117.270 116.194 1.076 RESID 124 (T): HA 3.842 3.842 4.065 -0.223 RESID 124 (T): C 177.007 177.007 177.116 -0.109 RESID 124 (T): CA 67.265 67.265 66.093 1.172 RESID 124 (T): CB 68.514 68.514 68.504 0.010 RESID 124 (T): H 8.245 8.245 7.657 0.588 RESID 125 (L): N 122.795 122.795 120.268 2.527 RESID 125 (L): HA 3.963 3.963 4.235 -0.272 RESID 125 (L): C 179.697 179.697 178.138 1.559 RESID 125 (L): CA 61.502 61.502 57.131 4.371 RESID 125 (L): CB 41.388 41.388 41.788 -0.400 RESID 125 (L): H 8.559 8.559 7.418 1.141 RESID 126 (S): N 114.738 114.738 114.752 -0.014 RESID 126 (S): HA 4.279 4.279 4.018 0.261 RESID 126 (S): C 178.291 178.291 177.092 1.199 RESID 126 (S): CA 61.747 61.747 61.456 0.291 RESID 126 (S): CB 62.745 62.745 63.135 -0.390 RESID 126 (S): H 8.730 8.730 8.328 0.402 RESID 127 (S): N 117.148 117.148 118.451 -1.303 RESID 127 (S): HA 4.319 4.319 4.292 0.027 RESID 127 (S): C 174.474 174.474 175.965 -1.491 RESID 127 (S): CA 61.392 61.392 60.828 0.563 RESID 127 (S): CB 63.190 63.190 63.509 -0.319 RESID 127 (S): H 8.018 8.018 8.439 -0.421 RESID 128 (R): N 116.741 116.741 118.830 -2.089 RESID 128 (R): HA 4.769 4.769 4.343 0.426 RESID 128 (R): C 174.919 174.919 176.320 -1.401 RESID 128 (R): CA 54.534 54.534 55.945 -1.411 RESID 128 (R): CB 30.715 30.715 30.323 0.392 RESID 128 (R): H 7.086 7.086 7.555 -0.469 RESID 129 (D): N 120.967 120.967 119.603 1.364 RESID 129 (D): HA 4.338 4.338 4.303 0.035 RESID 129 (D): C 175.052 175.052 175.311 -0.259 RESID 129 (D): CA 55.105 55.105 55.202 -0.097 RESID 129 (D): CB 39.381 39.381 39.987 -0.606 RESID 129 (D): H 8.020 8.020 8.326 -0.306 RESID 130 (D): N 117.331 117.331 117.057 0.274 RESID 130 (D): HA 4.494 4.494 4.420 0.074 RESID 130 (D): C 178.975 178.975 178.170 0.805 RESID 130 (D): CA 55.234 55.234 54.975 0.259 RESID 130 (D): CB 45.115 45.115 41.839 3.276 RESID 130 (D): H 7.825 7.825 7.729 0.096 RESID 131 (H): N 127.457 127.457 119.633 7.824 RESID 131 (H): HA 4.625 4.625 4.421 0.204 RESID 131 (H): C 176.258 176.258 174.158 2.100 RESID 131 (H): CA 58.290 58.290 57.692 0.598 RESID 131 (H): CB 29.040 29.040 29.881 -0.841 RESID 131 (H): H 9.221 9.221 8.945 0.276 RESID 132 (R): N 120.735 120.735 117.634 3.101 RESID 132 (R): HA 4.618 4.618 4.327 0.291 RESID 132 (R): C 175.687 175.687 176.789 -1.102 RESID 132 (R): CA 55.707 55.707 55.188 0.519 RESID 132 (R): CB 29.267 29.267 30.149 -0.882 RESID 132 (R): H 9.479 9.479 7.956 1.523 RESID 133 (L): N 120.131 120.131 123.290 -3.159 RESID 133 (L): HA 3.675 3.675 3.878 -0.203 RESID 133 (L): C 177.272 177.272 177.776 -0.504 RESID 133 (L): CA 58.704 58.704 58.540 0.164 RESID 133 (L): CB 42.026 42.026 41.083 0.943 RESID 133 (L): H 7.660 7.660 7.392 0.268 RESID 134 (G): N 105.830 105.830 105.517 0.313 RESID 134 (G): C 176.033 176.033 175.785 0.248 RESID 134 (G): CA 47.300 47.300 47.347 -0.047 RESID 134 (G): H 8.645 8.645 8.738 -0.093 RESID 135 (E): N 123.418 123.418 120.245 3.173 RESID 135 (E): HA 4.162 4.162 4.140 0.022 RESID 135 (E): C 179.586 179.586 177.732 1.854 RESID 135 (E): CA 59.062 59.062 58.383 0.679 RESID 135 (E): CB 29.711 29.711 29.233 0.478 RESID 135 (E): H 7.631 7.631 8.263 -0.632 RESID 136 (L): N 122.139 122.139 120.514 1.625 RESID 136 (L): HA 3.695 3.695 3.943 -0.248 RESID 136 (L): C 177.748 177.748 178.240 -0.492 RESID 136 (L): CA 57.835 57.835 57.190 0.645 RESID 136 (L): CB 39.188 39.188 41.202 -2.014 RESID 136 (L): H 7.799 7.799 7.765 0.034 RESID 137 (Q): N 118.421 118.421 116.878 1.543 RESID 137 (Q): HA 3.669 3.669 3.776 -0.107 RESID 137 (Q): C 178.731 178.731 177.563 1.168 RESID 137 (Q): CA 60.022 60.022 57.681 2.341 RESID 137 (Q): CB 28.433 28.433 27.502 0.931 RESID 137 (Q): H 9.050 9.050 7.954 1.096 RESID 138 (D): N 119.712 119.712 115.764 3.948 RESID 138 (D): HA 4.324 4.324 4.497 -0.173 RESID 138 (D): C 177.749 177.749 177.196 0.553 RESID 138 (D): CA 57.530 57.530 54.972 2.558 RESID 138 (D): CB 40.716 40.716 40.563 0.152 RESID 138 (D): H 7.968 7.968 7.368 0.600 RESID 139 (E): N 122.678 122.678 121.218 1.460 RESID 139 (E): HA 3.955 3.955 4.322 -0.367 RESID 139 (E): C 177.616 177.616 177.708 -0.092 RESID 139 (E): CA 59.675 59.675 58.634 1.041 RESID 139 (E): CB 31.055 31.055 30.385 0.670 RESID 139 (E): H 7.933 7.933 7.735 0.198 RESID 140 (A): N 120.408 120.408 121.162 -0.754 RESID 140 (A): HA 2.521 2.521 2.516 0.005 RESID 140 (A): C 179.032 179.032 178.635 0.397 RESID 140 (A): CA 54.548 54.548 54.524 0.024 RESID 140 (A): CB 18.714 18.714 17.627 1.087 RESID 140 (A): H 8.873 8.873 8.192 0.681 RESID 141 (R): N 117.305 117.305 116.562 0.743 RESID 141 (R): HA 3.742 3.742 4.009 -0.267 RESID 141 (R): C 179.049 179.049 178.621 0.428 RESID 141 (R): CA 59.292 59.292 58.545 0.747 RESID 141 (R): CB 29.943 29.943 30.090 -0.147 RESID 141 (R): H 8.019 8.019 8.030 -0.011 RESID 142 (N): N 116.961 116.961 116.982 -0.021 RESID 142 (N): HA 4.336 4.336 4.453 -0.117 RESID 142 (N): C 177.219 177.219 176.755 0.464 RESID 142 (N): CA 56.168 56.168 55.343 0.825 RESID 142 (N): CB 39.222 39.222 38.022 1.200 RESID 142 (N): H 7.723 7.723 7.839 -0.116 RESID 143 (R): N 116.318 116.318 118.682 -2.364 RESID 143 (R): HA 4.001 4.001 4.381 -0.380 RESID 143 (R): C 177.773 177.773 177.987 -0.214 RESID 143 (R): CA 57.554 57.554 57.109 0.445 RESID 143 (R): CB 31.080 31.080 30.523 0.557 RESID 143 (R): H 8.141 8.141 8.204 -0.063 RESID 144 (C): N 112.833 112.833 116.416 -3.583 RESID 144 (C): HA 4.313 4.313 4.400 -0.087 RESID 144 (C): C 175.801 175.801 175.768 0.033 RESID 144 (C): CA 59.159 59.159 61.963 -2.804 RESID 144 (C): CB 28.555 28.555 28.657 -0.102 RESID 144 (C): H 8.025 8.025 7.949 0.076 RESID 145 (G): N 107.562 107.562 108.389 -0.827 RESID 145 (G): C 174.284 174.284 173.391 0.893 RESID 145 (G): CA 46.023 46.023 44.948 1.075 RESID 145 (G): H 7.594 7.594 7.876 -0.282 RESID 146 (W): N 117.830 117.830 120.038 -2.208 RESID 146 (W): HA 4.716 4.716 5.009 -0.293 RESID 146 (W): C 175.221 175.221 174.697 0.524 RESID 146 (W): CA 55.637 55.637 55.218 0.419 RESID 146 (W): CB 29.723 29.723 30.394 -0.671 RESID 146 (W): H 7.402 7.402 7.627 -0.225 RESID 147 (D): N 119.226 119.226 119.137 0.089 RESID 147 (D): HA 4.523 4.523 4.544 -0.021 RESID 147 (D): C 175.947 175.947 175.217 0.730 RESID 147 (D): CA 54.157 54.157 52.412 1.745 RESID 147 (D): CB 40.484 40.484 39.556 0.928 RESID 147 (D): H 8.595 8.595 8.318 0.277 RESID 148 (I): N 121.747 121.747 119.060 2.687 RESID 148 (I): HA 3.683 3.683 3.258 0.425 RESID 148 (I): C 175.837 175.837 176.495 -0.658 RESID 148 (I): CA 61.348 61.348 62.189 -0.841 RESID 148 (I): CB 38.323 38.323 37.177 1.146 RESID 148 (I): H 7.697 7.697 7.017 0.680 RESID 149 (A): N 125.370 125.370 119.433 5.937 RESID 149 (A): HA 4.274 4.274 3.982 0.292 RESID 149 (A): C 177.665 177.665 177.963 -0.298 RESID 149 (A): CA 52.402 52.402 53.119 -0.717 RESID 149 (A): CB 19.439 19.439 18.877 0.562 RESID 149 (A): H 8.122 8.122 7.790 0.332 RESID 150 (G): N 107.255 107.255 105.607 1.648 RESID 150 (G): C 173.228 173.228 173.942 -0.714 RESID 150 (G): CA 44.969 44.969 44.590 0.379 RESID 150 (G): H 7.981 7.981 7.473 0.508 RESID 151 (D): N 121.130 121.130 120.548 0.582 RESID 151 (D): HA 4.789 4.789 4.747 0.042 RESID 151 (D): CA 52.113 52.113 52.533 -0.420 RESID 151 (D): CB 41.415 41.415 41.379 0.036 RESID 151 (D): H 8.130 8.130 7.881 0.249 RESID 152 (P): HA 4.353 4.353 4.472 -0.119 RESID 152 (P): C 177.633 177.633 177.008 0.625 RESID 152 (P): CA 63.980 63.980 63.138 0.842 RESID 152 (P): CB 31.921 31.921 32.446 -0.525 RESID 153 (G): N 108.092 108.092 108.184 -0.092 RESID 153 (G): C 174.336 174.336 175.486 -1.150 RESID 153 (G): CA 45.403 45.403 45.581 -0.178 RESID 153 (G): H 8.498 8.498 8.306 0.192 RESID 154 (S): N 115.423 115.423 121.197 -5.774 RESID 154 (S): HA 4.420 4.420 4.489 -0.069 RESID 154 (S): C 174.223 174.223 174.439 -0.216 RESID 154 (S): CA 58.449 58.449 57.982 0.467 RESID 154 (S): CB 63.971 63.971 61.772 2.199 RESID 154 (S): H 7.939 7.939 7.970 -0.031 RESID 155 (I): N 122.386 122.386 120.294 2.092 RESID 155 (I): HA 4.156 4.156 4.171 -0.015 RESID 155 (I): C 175.269 175.269 175.683 -0.414 RESID 155 (I): CA 61.377 61.377 61.437 -0.060 RESID 155 (I): CB 38.498 38.498 38.932 -0.434 RESID 155 (I): H 7.971 7.971 8.072 -0.101 N HA C CA CB H RESID 2 (A): -2.181 -0.292 1.625 1.054 -1.271 0.072 RESID 3 (C): -3.091 -0.098 -0.346 1.263 -1.571 -0.074 RESID 4 (T): 0.545 -0.076 0.458 -0.231 0.411 -0.561 RESID 5 (G): -0.952 ----- ----- -0.933 ----- 0.141 RESID 6 (P): ----- -0.417 0.171 0.524 -2.157 ----- RESID 7 (S): 6.261 0.054 -1.492 0.767 0.743 0.362 RESID 8 (L): 0.303 -0.228 ----- -0.169 -1.173 0.788 RESID 9 (P): ----- -0.338 0.626 0.555 -0.418 ----- RESID 10 (S): -1.800 0.208 -0.075 0.252 -0.103 -0.779 RESID 11 (A): 3.007 -0.097 -0.321 0.455 -0.708 0.613 RESID 12 (F): -2.698 -0.116 1.108 1.587 -0.206 -0.085 RESID 13 (D): -0.859 -0.079 0.356 0.083 -0.467 -0.478 RESID 14 (I): 2.998 -0.151 0.990 1.150 -0.240 0.216 RESID 15 (L): -2.913 -0.312 0.730 -0.042 0.404 -0.375 RESID 16 (G): -1.969 ----- 0.805 1.005 ----- 0.314 RESID 17 (A): 0.094 -0.294 0.652 0.632 0.330 0.505 RESID 18 (A): -1.330 -0.170 1.387 0.990 -1.519 0.079 RESID 19 (G): -1.206 ----- -0.242 -1.100 ----- -0.024 RESID 20 (Q): -3.113 -0.023 -0.232 0.914 0.444 -0.152 RESID 21 (D): -0.595 -0.067 1.421 0.396 0.125 -0.013 RESID 22 (K): 2.872 0.071 0.428 -1.450 -1.147 -0.084 RESID 23 (L): -0.887 -0.084 0.019 0.971 0.447 0.225 RESID 24 (L): 0.660 0.150 0.283 0.369 1.609 1.081 RESID 25 (Y): 0.874 0.228 0.326 -0.549 -0.434 -1.082 RESID 26 (L): 1.958 0.780 -0.985 -0.133 0.889 0.809 RESID 27 (K): 1.852 -0.194 -2.233 0.529 0.265 0.445 RESID 28 (H): -3.678 0.054 0.897 -0.458 0.473 -1.002 RESID 29 (K): 2.249 -0.298 -0.411 0.656 0.993 0.552 RESID 30 (L): -4.831 0.162 -1.754 -1.118 0.437 0.266 RESID 31 (K): -0.292 -0.324 -0.613 -1.666 -0.096 -0.467 RESID 32 (T): 0.565 -0.178 ----- 0.052 0.240 -0.221 RESID 33 (P): ----- -0.270 0.451 1.097 -0.318 ----- RESID 34 (R): 5.506 -0.063 ----- 0.741 3.034 0.586 RESID 35 (P): ----- -0.121 0.653 -0.038 1.899 ----- RESID 36 (G): -3.174 ----- 0.151 1.463 ----- 0.217 RESID 37 (C): -1.070 0.319 -0.273 -1.050 -1.002 0.119 RESID 38 (Q): 0.870 -0.413 0.907 2.057 -1.537 0.416 RESID 39 (G): 2.416 ----- -0.715 -0.312 ----- 0.503 RESID 40 (Q): -1.130 -0.195 -0.961 -0.252 -0.130 -0.152 RESID 41 (D): -1.086 0.107 0.404 -0.882 -0.939 0.258 RESID 42 (L): 4.732 -0.011 -0.712 -0.544 -0.643 0.434 RESID 43 (L): -0.998 0.509 -0.357 0.419 -0.919 0.236 RESID 44 (H): 0.669 -0.239 -0.977 2.605 -0.543 0.247 RESID 45 (A): -0.597 -0.274 0.454 1.063 -1.336 -0.758 RESID 46 (M): -0.575 -0.122 0.646 2.460 2.433 0.819 RESID 47 (V): 1.451 -0.422 0.172 2.825 -0.510 0.675 RESID 48 (L): -2.838 -0.088 0.108 0.271 0.865 0.322 RESID 49 (L): -0.673 -0.132 2.447 -0.313 -0.371 0.155 RESID 50 (K): 2.770 0.047 0.265 -2.594 -0.674 0.376 RESID 51 (L): 2.943 -0.066 -1.016 -0.322 0.765 0.215 RESID 52 (G): 2.982 ----- 1.369 1.094 ----- -0.302 RESID 53 (Q): 4.627 -0.112 0.221 -0.293 -2.244 0.400 RESID 54 (E): -2.312 -0.329 1.215 1.658 0.889 -1.009 RESID 55 (T): 0.140 -0.036 -0.120 -0.102 -0.397 0.094 RESID 56 (E): 2.287 -0.292 1.773 0.980 -0.068 1.082 RESID 57 (A): -1.084 0.140 -0.183 0.310 0.584 0.780 RESID 58 (R): 0.310 -0.141 0.426 1.349 0.011 0.122 RESID 59 (I): -0.157 0.094 1.610 0.232 0.522 -0.435 RESID 60 (S): 1.983 0.096 -0.385 0.710 -0.236 0.043 RESID 61 (L): -1.679 -0.068 1.043 -0.159 -0.616 0.147 RESID 62 (E): 4.956 -0.022 1.803 1.140 -0.914 0.002 RESID 63 (A): -0.287 -0.140 1.125 1.542 -1.235 -0.444 RESID 64 (L): -1.475 -0.063 0.518 0.293 1.063 -0.107 RESID 65 (K): -3.386 0.015 -1.419 0.476 0.364 -1.506 RESID 66 (A): 2.037 -0.073 0.092 0.476 -0.877 0.426 RESID 67 (D): 1.551 0.236 0.727 -1.188 2.617 0.717 RESID 68 (A): 3.969 -0.453 2.222 2.293 -0.769 0.724 RESID 69 (V): -1.086 -0.183 0.144 0.480 -1.349 0.757 RESID 70 (A): 3.193 -0.119 2.044 0.747 0.794 -0.933 RESID 71 (R): 0.516 -0.300 0.364 2.327 0.532 -0.060 RESID 72 (L): 1.480 -0.210 1.155 1.696 0.316 -0.726 RESID 73 (V): 1.796 -0.742 1.165 3.095 -0.006 0.229 RESID 74 (A): -1.766 -0.395 0.632 -0.598 -1.217 0.390 RESID 75 (R): 1.667 -0.114 0.428 0.819 0.823 0.097 RESID 76 (Q): -3.204 -0.088 1.819 -0.001 -0.270 0.517 RESID 77 (W): -3.224 0.156 -1.790 1.025 -0.107 0.462 RESID 78 (A): 0.148 0.646 -1.175 -3.147 1.874 -0.070 RESID 79 (G): 2.128 ----- -0.632 1.619 ----- -0.319 RESID 80 (V): 0.261 0.108 -1.568 -1.337 0.037 -0.479 RESID 81 (D): 2.947 0.053 0.102 0.179 1.765 -0.178 RESID 82 (S): 3.012 0.513 -0.100 -1.343 1.615 -0.068 RESID 83 (T): 3.306 0.340 -0.480 -2.220 0.312 0.211 RESID 84 (E): 2.508 -0.219 0.904 0.518 0.001 0.157 RESID 85 (D): 3.383 -0.126 ----- 0.808 -0.433 0.077 RESID 86 (P): ----- -0.108 0.955 0.398 1.395 ----- RESID 87 (E): -2.636 -0.181 1.198 0.506 -0.477 0.057 RESID 88 (E): 0.046 0.032 ----- -0.294 -0.315 -0.061 RESID 89 (P): ----- 0.044 ----- 0.283 -0.056 ----- RESID 90 (P): ----- -0.014 2.007 0.140 0.050 ----- RESID 91 (D): 0.725 0.055 -0.065 1.038 0.838 0.206 RESID 92 (V): 2.712 0.344 -1.531 -1.613 1.061 0.443 RESID 93 (S): 1.249 -0.274 1.140 1.540 -0.667 0.728 RESID 94 (W): 4.839 0.091 -0.102 -1.274 1.568 -0.517 RESID 95 (A): 2.131 0.153 0.375 0.668 0.540 -0.173 RESID 96 (V): -0.484 -0.157 -0.677 0.984 0.307 1.216 RESID 97 (A): 2.543 -0.168 -0.939 1.352 -3.879 -0.964 RESID 98 (R): -1.863 -0.243 1.067 2.314 0.249 -0.315 RESID 99 (L): -2.805 -0.157 0.174 0.416 -0.419 0.122 RESID 100 (Y): 0.487 -0.317 0.948 2.438 0.488 0.336 RESID 101 (H): 1.731 0.088 0.382 2.310 1.880 0.769 RESID 102 (L): 0.514 -0.352 0.555 1.851 -0.211 -0.536 RESID 103 (L): -2.466 -0.127 0.978 0.935 0.962 0.729 RESID 104 (A): 3.780 -0.161 4.500 1.521 -1.191 1.004 RESID 105 (E): 5.871 -0.333 1.122 2.131 -0.191 0.487 RESID 106 (E): -1.805 0.078 -2.119 -1.276 -1.028 -0.001 RESID 107 (K): 0.441 0.092 -0.119 0.070 -0.917 0.052 RESID 108 (L): 0.071 0.015 -1.106 -0.706 -0.752 0.658 RESID 109 (C): -4.506 0.030 ----- -1.029 -0.501 0.004 RESID 110 (P): ----- 0.041 0.118 0.174 -0.132 ----- RESID 111 (A): 5.397 -0.210 0.177 1.312 -0.357 0.461 RESID 112 (S): -3.184 0.115 0.785 -0.311 -0.493 -0.006 RESID 113 (L): -0.303 0.088 1.236 0.217 0.710 0.035 RESID 114 (R): 0.709 0.264 -0.038 -0.054 -1.811 -0.736 RESID 115 (D): 2.642 -0.017 0.405 0.818 -0.525 0.592 RESID 116 (V): -1.294 0.180 0.230 0.028 1.110 0.564 RESID 117 (A): -0.248 -0.260 2.092 1.034 -0.329 -0.224 RESID 118 (Y): 0.169 -0.052 -0.020 4.626 0.402 1.177 RESID 119 (Q): 2.182 0.142 0.830 0.622 -0.060 -0.120 RESID 120 (E): 2.140 0.190 0.916 -0.325 0.145 0.522 RESID 121 (A): 3.347 -0.038 -1.172 0.131 -1.633 -0.029 RESID 122 (V): 3.744 -0.206 1.275 1.928 -0.018 0.329 RESID 123 (R): 0.585 -0.231 0.794 1.880 1.270 -0.035 RESID 124 (T): 1.076 -0.223 -0.109 1.172 0.010 0.588 RESID 125 (L): 2.527 -0.272 1.559 4.371 -0.400 1.141 RESID 126 (S): -0.014 0.261 1.199 0.291 -0.390 0.402 RESID 127 (S): -1.303 0.027 -1.491 0.563 -0.319 -0.421 RESID 128 (R): -2.089 0.426 -1.401 -1.411 0.392 -0.469 RESID 129 (D): 1.364 0.035 -0.259 -0.097 -0.606 -0.306 RESID 130 (D): 0.274 0.074 0.805 0.259 3.276 0.096 RESID 131 (H): 7.824 0.204 2.100 0.598 -0.841 0.276 RESID 132 (R): 3.101 0.291 -1.102 0.519 -0.882 1.523 RESID 133 (L): -3.159 -0.203 -0.504 0.164 0.943 0.268 RESID 134 (G): 0.313 ----- 0.248 -0.047 ----- -0.093 RESID 135 (E): 3.173 0.022 1.854 0.679 0.478 -0.632 RESID 136 (L): 1.625 -0.248 -0.492 0.645 -2.014 0.034 RESID 137 (Q): 1.543 -0.107 1.168 2.341 0.931 1.096 RESID 138 (D): 3.948 -0.173 0.553 2.558 0.152 0.600 RESID 139 (E): 1.460 -0.367 -0.092 1.041 0.670 0.198 RESID 140 (A): -0.754 0.005 0.397 0.024 1.087 0.681 RESID 141 (R): 0.743 -0.267 0.428 0.747 -0.147 -0.011 RESID 142 (N): -0.021 -0.117 0.464 0.825 1.200 -0.116 RESID 143 (R): -2.364 -0.380 -0.214 0.445 0.557 -0.063 RESID 144 (C): -3.583 -0.087 0.033 -2.804 -0.102 0.076 RESID 145 (G): -0.827 ----- 0.893 1.075 ----- -0.282 RESID 146 (W): -2.208 -0.293 0.524 0.419 -0.671 -0.225 RESID 147 (D): 0.089 -0.021 0.730 1.745 0.928 0.277 RESID 148 (I): 2.687 0.425 -0.658 -0.841 1.146 0.680 RESID 149 (A): 5.937 0.292 -0.298 -0.717 0.562 0.332 RESID 150 (G): 1.648 ----- -0.714 0.379 ----- 0.508 RESID 151 (D): 0.582 0.042 ----- -0.420 0.036 0.249 RESID 152 (P): ----- -0.119 0.625 0.842 -0.525 ----- RESID 153 (G): -0.092 ----- -1.150 -0.178 ----- 0.192 RESID 154 (S): -5.774 -0.069 -0.216 0.467 2.199 -0.031 RESID 155 (I): 2.092 -0.015 -0.414 -0.060 -0.434 -0.101 DATA CS_STAT_INFO N RMS: 2.556 ppm Count: 146 Average Difference: -0.516 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 166 Average Difference: 0.029 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 146 Average Difference: -0.287 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 155 Average Difference: -0.463 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 144 Average Difference: -0.027 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 146 Average Difference: -0.135 +/- 0.505 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 120.463 2.115 RESID 1 (M): HA 4.438 4.438 4.463 -0.025 RESID 1 (M): C 175.498 175.498 176.169 -0.671 RESID 1 (M): CA 55.209 55.209 55.252 -0.043 RESID 1 (M): CB 33.127 33.127 33.400 -0.273 RESID 1 (M): H 8.334 8.334 7.956 0.378 RESID 2 (A): N 125.676 125.676 123.099 2.577 RESID 2 (A): HA 4.321 4.321 4.282 0.039 RESID 2 (A): C 177.475 177.475 176.908 0.567 RESID 2 (A): CA 52.543 52.543 51.895 0.648 RESID 2 (A): CB 19.224 19.224 19.512 -0.288 RESID 2 (A): H 8.413 8.413 8.285 0.128 RESID 3 (C): N 118.706 118.706 119.909 -1.203 RESID 3 (C): HA 4.582 4.582 4.736 -0.154 RESID 3 (C): C 174.779 174.779 174.171 0.608 RESID 3 (C): CA 58.348 58.348 58.710 -0.362 RESID 3 (C): CB 28.183 28.183 26.102 2.081 RESID 3 (C): H 8.396 8.396 8.555 -0.159 RESID 4 (T): N 115.763 115.763 114.561 1.202 RESID 4 (T): HA 4.377 4.377 4.542 -0.165 RESID 4 (T): C 174.653 174.653 173.671 0.982 RESID 4 (T): CA 61.719 61.719 61.590 0.130 RESID 4 (T): CB 69.767 69.767 70.595 -0.828 RESID 4 (T): H 8.211 8.211 7.955 0.256 RESID 5 (G): N 110.808 110.808 109.673 1.135 RESID 5 (G): CA 44.433 44.433 44.934 -0.501 RESID 5 (G): H 8.222 8.222 8.708 -0.486 RESID 6 (P): HA 4.189 4.189 4.503 -0.314 RESID 6 (P): C 175.723 175.723 175.954 -0.231 RESID 6 (P): CA 63.210 63.210 62.317 0.893 RESID 6 (P): CB 31.090 31.090 32.337 -1.247 RESID 7 (S): N 115.811 115.811 111.114 4.697 RESID 7 (S): HA 4.607 4.607 4.473 0.134 RESID 7 (S): C 173.309 173.309 174.597 -1.288 RESID 7 (S): CA 57.647 57.647 57.413 0.234 RESID 7 (S): CB 65.566 65.566 64.016 1.550 RESID 7 (S): H 8.078 8.078 7.752 0.326 RESID 8 (L): N 121.865 121.865 123.941 -2.076 RESID 8 (L): HA 4.303 4.303 4.523 -0.220 RESID 8 (L): CA 59.649 59.649 59.767 -0.118 RESID 8 (L): CB 39.579 39.579 41.236 -1.657 RESID 8 (L): H 9.890 9.890 8.826 1.064 RESID 9 (P): HA 4.561 4.561 4.972 -0.411 RESID 9 (P): C 179.805 179.805 178.615 1.190 RESID 9 (P): CA 66.441 66.441 65.698 0.743 RESID 9 (P): CB 31.042 31.042 31.492 -0.450 RESID 10 (S): N 114.120 114.120 115.119 -0.999 RESID 10 (S): HA 4.356 4.356 4.301 0.055 RESID 10 (S): C 176.255 176.255 176.358 -0.103 RESID 10 (S): CA 62.273 62.273 62.061 0.212 RESID 10 (S): CB 62.789 62.789 63.099 -0.310 RESID 10 (S): H 7.984 7.984 8.413 -0.429 RESID 11 (A): N 126.630 126.630 123.062 3.568 RESID 11 (A): HA 3.749 3.749 3.897 -0.148 RESID 11 (A): C 179.178 179.178 179.244 -0.066 RESID 11 (A): CA 55.193 55.193 54.491 0.702 RESID 11 (A): CB 17.365 17.365 18.141 -0.776 RESID 11 (A): H 8.407 8.407 7.889 0.518 RESID 12 (F): N 116.698 116.698 118.825 -2.127 RESID 12 (F): HA 3.937 3.937 4.091 -0.154 RESID 12 (F): C 178.386 178.386 177.380 1.006 RESID 12 (F): CA 62.011 62.011 61.396 0.615 RESID 12 (F): CB 38.775 38.775 39.188 -0.413 RESID 12 (F): H 7.743 7.743 7.684 0.059 RESID 13 (D): N 119.884 119.884 120.130 -0.246 RESID 13 (D): HA 4.402 4.402 4.541 -0.139 RESID 13 (D): C 179.625 179.625 178.061 1.564 RESID 13 (D): CA 57.354 57.354 57.426 -0.072 RESID 13 (D): CB 40.257 40.257 40.991 -0.734 RESID 13 (D): H 7.914 7.914 8.135 -0.221 RESID 14 (I): N 123.303 123.303 118.819 4.484 RESID 14 (I): HA 3.640 3.640 3.772 -0.132 RESID 14 (I): C 179.123 179.123 177.488 1.635 RESID 14 (I): CA 65.438 65.438 63.761 1.677 RESID 14 (I): CB 37.466 37.466 37.964 -0.498 RESID 14 (I): H 8.115 8.115 7.445 0.670 RESID 15 (L): N 118.621 118.621 121.648 -3.027 RESID 15 (L): HA 3.846 3.846 3.881 -0.035 RESID 15 (L): C 178.603 178.603 178.333 0.270 RESID 15 (L): CA 57.504 57.504 57.995 -0.490 RESID 15 (L): CB 42.035 42.035 41.682 0.353 RESID 15 (L): H 7.648 7.648 7.548 0.100 RESID 16 (G): N 103.419 103.419 104.514 -1.095 RESID 16 (G): C 175.087 175.087 174.509 0.578 RESID 16 (G): CA 46.778 46.778 46.306 0.472 RESID 16 (G): H 8.219 8.219 7.714 0.505 RESID 17 (A): N 121.895 121.895 121.899 -0.004 RESID 17 (A): HA 4.381 4.381 4.551 -0.170 RESID 17 (A): C 178.051 178.051 177.836 0.215 RESID 17 (A): CA 52.239 52.239 52.190 0.049 RESID 17 (A): CB 18.869 18.869 18.683 0.186 RESID 17 (A): H 7.607 7.607 7.300 0.307 RESID 18 (A): N 121.318 121.318 122.998 -1.680 RESID 18 (A): HA 4.120 4.120 4.116 0.004 RESID 18 (A): C 178.427 178.427 177.843 0.584 RESID 18 (A): CA 54.002 54.002 53.719 0.283 RESID 18 (A): CB 19.091 19.091 19.897 -0.806 RESID 18 (A): H 7.474 7.474 7.676 -0.202 RESID 19 (G): N 104.401 104.401 105.740 -1.339 RESID 19 (G): C 173.477 173.477 173.585 -0.108 RESID 19 (G): CA 44.041 44.041 44.652 -0.611 RESID 19 (G): H 7.624 7.624 7.544 0.080 RESID 20 (Q): N 120.141 120.141 121.682 -1.541 RESID 20 (Q): HA 3.810 3.810 3.915 -0.105 RESID 20 (Q): C 177.255 177.255 177.412 -0.157 RESID 20 (Q): CA 60.028 60.028 59.209 0.819 RESID 20 (Q): CB 29.092 29.092 28.573 0.519 RESID 20 (Q): H 8.553 8.553 8.633 -0.080 RESID 21 (D): N 116.957 116.957 115.470 1.487 RESID 21 (D): HA 4.353 4.353 4.333 0.020 RESID 21 (D): C 179.392 179.392 178.059 1.333 RESID 21 (D): CA 57.833 57.833 57.313 0.520 RESID 21 (D): CB 39.786 39.786 39.452 0.334 RESID 21 (D): H 8.523 8.523 8.882 -0.359 RESID 22 (K): N 121.936 121.936 119.769 2.167 RESID 22 (K): HA 4.311 4.311 4.325 -0.014 RESID 22 (K): C 178.862 178.862 178.674 0.188 RESID 22 (K): CA 57.487 57.487 58.419 -0.932 RESID 22 (K): CB 30.907 30.907 32.288 -1.381 RESID 22 (K): H 8.155 8.155 7.478 0.677 RESID 23 (L): N 119.132 119.132 119.408 -0.276 RESID 23 (L): HA 4.001 4.001 4.115 -0.114 RESID 23 (L): C 178.787 178.787 178.259 0.528 RESID 23 (L): CA 58.360 58.360 57.367 0.993 RESID 23 (L): CB 41.243 41.243 41.975 -0.732 RESID 23 (L): H 8.174 8.174 8.150 0.024 RESID 24 (L): N 120.186 120.186 120.265 -0.079 RESID 24 (L): HA 3.930 3.930 3.793 0.137 RESID 24 (L): C 179.604 179.604 179.074 0.530 RESID 24 (L): CA 58.249 58.249 58.181 0.069 RESID 24 (L): CB 41.648 41.648 41.482 0.166 RESID 24 (L): H 8.628 8.628 7.556 1.072 RESID 25 (Y): N 121.109 121.109 119.605 1.504 RESID 25 (Y): HA 4.420 4.420 4.193 0.227 RESID 25 (Y): C 178.204 178.204 177.412 0.792 RESID 25 (Y): CA 60.727 60.727 60.503 0.224 RESID 25 (Y): CB 37.439 37.439 37.820 -0.381 RESID 25 (Y): H 7.720 7.720 8.686 -0.966 RESID 26 (L): N 121.381 121.381 118.173 3.208 RESID 26 (L): HA 3.722 3.722 3.033 0.689 RESID 26 (L): C 177.963 177.963 178.751 -0.788 RESID 26 (L): CA 57.609 57.609 56.849 0.760 RESID 26 (L): CB 42.090 42.090 41.162 0.928 RESID 26 (L): H 8.533 8.533 7.156 1.377 RESID 27 (K): N 120.589 120.589 120.367 0.222 RESID 27 (K): HA 3.648 3.648 3.904 -0.256 RESID 27 (K): C 176.817 176.817 178.957 -2.140 RESID 27 (K): CA 59.880 59.880 59.272 0.608 RESID 27 (K): CB 32.131 32.131 32.056 0.075 RESID 27 (K): H 8.695 8.695 8.160 0.535 RESID 28 (H): N 113.296 113.296 114.986 -1.690 RESID 28 (H): HA 4.396 4.396 4.540 -0.144 RESID 28 (H): C 177.753 177.753 176.210 1.543 RESID 28 (H): CA 58.518 58.518 57.599 0.919 RESID 28 (H): CB 30.131 30.131 29.598 0.533 RESID 28 (H): H 7.097 7.097 8.011 -0.914 RESID 29 (K): N 120.962 120.962 120.746 0.216 RESID 29 (K): HA 3.833 3.833 4.370 -0.537 RESID 29 (K): C 178.988 178.988 177.988 1.000 RESID 29 (K): CA 59.001 59.001 57.564 1.437 RESID 29 (K): CB 33.765 33.765 33.391 0.374 RESID 29 (K): H 8.326 8.326 7.713 0.613 RESID 30 (L): N 113.735 113.735 118.546 -4.811 RESID 30 (L): HA 4.148 4.148 4.039 0.109 RESID 30 (L): C 175.849 175.849 177.602 -1.753 RESID 30 (L): CA 55.251 55.251 55.639 -0.388 RESID 30 (L): CB 41.460 41.460 40.895 0.565 RESID 30 (L): H 8.390 8.390 8.290 0.100 RESID 31 (K): N 116.451 116.451 116.197 0.254 RESID 31 (K): HA 3.640 3.640 3.894 -0.254 RESID 31 (K): C 176.422 176.422 177.255 -0.833 RESID 31 (K): CA 56.562 56.562 58.238 -1.676 RESID 31 (K): CB 32.147 32.147 32.348 -0.201 RESID 31 (K): H 6.864 6.864 7.418 -0.554 RESID 32 (T): N 116.245 116.245 114.678 1.567 RESID 32 (T): HA 4.492 4.492 4.691 -0.199 RESID 32 (T): CA 59.774 59.774 59.127 0.647 RESID 32 (T): CB 69.772 69.772 71.002 -1.230 RESID 32 (T): H 7.208 7.208 7.255 -0.047 RESID 33 (P): HA 4.228 4.228 4.590 -0.362 RESID 33 (P): C 176.358 176.358 175.934 0.424 RESID 33 (P): CA 63.381 63.381 62.240 1.141 RESID 33 (P): CB 32.235 32.235 32.454 -0.219 RESID 34 (R): N 123.301 123.301 118.627 4.674 RESID 34 (R): HA 4.740 4.740 4.818 -0.078 RESID 34 (R): CA 53.276 53.276 53.000 0.276 RESID 34 (R): CB 32.121 32.121 30.379 1.742 RESID 34 (R): H 8.454 8.454 8.457 -0.003 RESID 35 (P): HA 4.337 4.337 4.445 -0.108 RESID 35 (P): C 177.915 177.915 177.339 0.576 RESID 35 (P): CA 63.486 63.486 63.344 0.142 RESID 35 (P): CB 31.830 31.830 30.053 1.777 RESID 36 (G): N 110.579 110.579 113.702 -3.123 RESID 36 (G): C 174.396 174.396 174.005 0.391 RESID 36 (G): CA 45.990 45.990 44.612 1.378 RESID 36 (G): H 8.818 8.818 8.543 0.275 RESID 37 (C): N 118.222 118.222 119.963 -1.741 RESID 37 (C): HA 4.696 4.696 4.696 -0.000 RESID 37 (C): C 174.123 174.123 174.737 -0.614 RESID 37 (C): CA 58.205 58.205 59.020 -0.815 RESID 37 (C): CB 27.965 27.965 28.573 -0.608 RESID 37 (C): H 7.714 7.714 7.920 -0.206 RESID 38 (Q): N 123.427 123.427 123.991 -0.564 RESID 38 (Q): HA 4.305 4.305 4.515 -0.210 RESID 38 (Q): C 176.276 176.276 175.835 0.441 RESID 38 (Q): CA 57.749 57.749 55.937 1.812 RESID 38 (Q): CB 28.685 28.685 29.733 -1.048 RESID 38 (Q): H 8.822 8.822 8.714 0.108 RESID 39 (G): N 109.239 109.239 107.864 1.375 RESID 39 (G): C 174.870 174.870 175.458 -0.588 RESID 39 (G): CA 45.151 45.151 45.508 -0.357 RESID 39 (G): H 8.804 8.804 8.440 0.364 RESID 40 (Q): N 119.686 119.686 120.125 -0.439 RESID 40 (Q): HA 3.808 3.808 4.071 -0.263 RESID 40 (Q): C 176.371 176.371 177.113 -0.742 RESID 40 (Q): CA 59.556 59.556 59.505 0.050 RESID 40 (Q): CB 28.727 28.727 28.915 -0.188 RESID 40 (Q): H 8.393 8.393 8.308 0.085 RESID 41 (D): N 118.745 118.745 120.060 -1.315 RESID 41 (D): HA 4.423 4.423 4.366 0.057 RESID 41 (D): C 178.998 178.998 178.798 0.200 RESID 41 (D): CA 56.380 56.380 57.446 -1.066 RESID 41 (D): CB 39.338 39.338 40.298 -0.960 RESID 41 (D): H 8.378 8.378 8.616 -0.238 RESID 42 (L): N 124.709 124.709 119.369 5.340 RESID 42 (L): HA 3.943 3.943 3.998 -0.055 RESID 42 (L): C 177.927 177.927 178.864 -0.937 RESID 42 (L): CA 57.422 57.422 57.636 -0.214 RESID 42 (L): CB 41.248 41.248 41.868 -0.620 RESID 42 (L): H 8.112 8.112 7.984 0.128 RESID 43 (L): N 118.567 118.567 119.595 -1.028 RESID 43 (L): HA 4.106 4.106 3.720 0.386 RESID 43 (L): C 178.079 178.079 177.958 0.121 RESID 43 (L): CA 57.399 57.399 57.100 0.299 RESID 43 (L): CB 40.594 40.594 41.620 -1.026 RESID 43 (L): H 8.000 8.000 7.609 0.391 RESID 44 (H): N 118.301 118.301 117.430 0.871 RESID 44 (H): HA 3.696 3.696 3.955 -0.259 RESID 44 (H): C 175.892 175.892 176.571 -0.679 RESID 44 (H): CA 61.411 61.411 58.493 2.918 RESID 44 (H): CB 29.643 29.643 30.170 -0.527 RESID 44 (H): H 8.680 8.680 8.234 0.446 RESID 45 (A): N 119.693 119.693 118.772 0.921 RESID 45 (A): HA 3.833 3.833 4.235 -0.402 RESID 45 (A): C 179.114 179.114 177.853 1.261 RESID 45 (A): CA 55.773 55.773 53.512 2.261 RESID 45 (A): CB 17.386 17.386 18.859 -1.473 RESID 45 (A): H 7.446 7.446 8.046 -0.600 RESID 46 (M): N 116.005 116.005 116.502 -0.497 RESID 46 (M): HA 3.775 3.775 4.161 -0.386 RESID 46 (M): C 177.728 177.728 176.602 1.126 RESID 46 (M): CA 60.106 60.106 56.742 3.364 RESID 46 (M): CB 33.824 33.824 32.776 1.048 RESID 46 (M): H 7.864 7.864 7.489 0.375 RESID 47 (V): N 121.171 121.171 120.399 0.772 RESID 47 (V): HA 3.244 3.244 3.498 -0.254 RESID 47 (V): C 177.376 177.376 176.899 0.477 RESID 47 (V): CA 67.275 67.275 64.890 2.385 RESID 47 (V): CB 31.207 31.207 32.003 -0.796 RESID 47 (V): H 8.403 8.403 7.745 0.658 RESID 48 (L): N 117.798 117.798 119.794 -1.996 RESID 48 (L): HA 3.748 3.748 3.883 -0.135 RESID 48 (L): C 179.538 179.538 179.401 0.137 RESID 48 (L): CA 58.339 58.339 57.963 0.376 RESID 48 (L): CB 41.153 41.153 40.395 0.758 RESID 48 (L): H 7.823 7.823 7.253 0.570 RESID 49 (L): N 118.085 118.085 118.598 -0.513 RESID 49 (L): HA 3.819 3.819 4.002 -0.183 RESID 49 (L): C 181.440 181.440 178.816 2.624 RESID 49 (L): CA 58.306 58.306 58.370 -0.064 RESID 49 (L): CB 41.133 41.133 41.782 -0.649 RESID 49 (L): H 7.844 7.844 8.159 -0.315 RESID 50 (K): N 120.240 120.240 116.483 3.757 RESID 50 (K): HA 4.165 4.165 4.116 0.049 RESID 50 (K): C 178.310 178.310 178.006 0.304 RESID 50 (K): CA 56.179 56.179 58.670 -2.491 RESID 50 (K): CB 31.135 31.135 31.883 -0.748 RESID 50 (K): H 8.125 8.125 8.052 0.073 RESID 51 (L): N 120.032 120.032 114.778 5.254 RESID 51 (L): HA 4.311 4.311 4.436 -0.125 RESID 51 (L): C 177.207 177.207 178.188 -0.981 RESID 51 (L): CA 55.371 55.371 55.249 0.122 RESID 51 (L): CB 43.630 43.630 43.094 0.536 RESID 51 (L): H 8.025 8.025 7.462 0.563 RESID 52 (G): N 108.071 108.071 105.506 2.565 RESID 52 (G): C 175.160 175.160 174.264 0.896 RESID 52 (G): CA 45.674 45.674 44.644 1.030 RESID 52 (G): H 7.900 7.900 8.071 -0.171 RESID 53 (Q): N 122.790 122.790 118.887 3.903 RESID 53 (Q): HA 4.612 4.612 4.659 -0.047 RESID 53 (Q): C 175.887 175.887 175.913 -0.026 RESID 53 (Q): CA 54.062 54.062 54.193 -0.131 RESID 53 (Q): CB 26.062 26.062 27.785 -1.724 RESID 53 (Q): H 8.073 8.073 8.168 -0.095 RESID 54 (E): N 120.601 120.601 121.582 -0.981 RESID 54 (E): HA 3.725 3.725 3.973 -0.248 RESID 54 (E): C 178.242 178.242 177.583 0.659 RESID 54 (E): CA 60.753 60.753 59.483 1.270 RESID 54 (E): CB 30.072 30.072 29.021 1.051 RESID 54 (E): H 7.753 7.753 8.518 -0.765 RESID 55 (T): N 116.391 116.391 116.477 -0.086 RESID 55 (T): HA 3.871 3.871 3.903 -0.032 RESID 55 (T): C 176.644 176.644 176.920 -0.276 RESID 55 (T): CA 67.028 67.028 66.365 0.663 RESID 55 (T): CB 68.161 68.161 68.539 -0.378 RESID 55 (T): H 8.517 8.517 8.311 0.206 RESID 56 (E): N 121.830 121.830 119.563 2.267 RESID 56 (E): HA 3.943 3.943 4.173 -0.230 RESID 56 (E): C 179.578 179.578 177.978 1.600 RESID 56 (E): CA 60.068 60.068 59.132 0.936 RESID 56 (E): CB 29.322 29.322 29.357 -0.035 RESID 56 (E): H 8.589 8.589 7.576 1.013 RESID 57 (A): N 122.430 122.430 123.074 -0.644 RESID 57 (A): HA 3.902 3.902 3.830 0.072 RESID 57 (A): C 179.389 179.389 179.726 -0.337 RESID 57 (A): CA 55.469 55.469 54.825 0.644 RESID 57 (A): CB 18.854 18.854 18.236 0.618 RESID 57 (A): H 8.625 8.625 7.536 1.089 RESID 58 (R): N 117.333 117.333 116.975 0.358 RESID 58 (R): HA 3.838 3.838 4.037 -0.199 RESID 58 (R): C 179.304 179.304 178.766 0.538 RESID 58 (R): CA 60.822 60.822 59.287 1.535 RESID 58 (R): CB 30.058 30.058 30.112 -0.054 RESID 58 (R): H 8.465 8.465 8.250 0.215 RESID 59 (I): N 121.120 121.120 120.862 0.258 RESID 59 (I): HA 3.761 3.761 3.739 0.022 RESID 59 (I): C 179.389 179.389 177.618 1.771 RESID 59 (I): CA 65.223 65.223 64.388 0.835 RESID 59 (I): CB 38.301 38.301 37.840 0.461 RESID 59 (I): H 7.746 7.746 8.169 -0.423 RESID 60 (S): N 117.548 117.548 115.922 1.626 RESID 60 (S): HA 4.252 4.252 4.160 0.092 RESID 60 (S): C 177.179 177.179 177.078 0.101 RESID 60 (S): CA 62.616 62.616 62.153 0.464 RESID 60 (S): CB 62.765 62.765 63.030 -0.265 RESID 60 (S): H 8.008 8.008 8.053 -0.045 RESID 61 (L): N 120.438 120.438 122.382 -1.944 RESID 61 (L): HA 3.933 3.933 3.935 -0.002 RESID 61 (L): C 180.019 180.019 179.036 0.983 RESID 61 (L): CA 57.927 57.927 58.253 -0.326 RESID 61 (L): CB 41.239 41.239 41.609 -0.370 RESID 61 (L): H 8.687 8.687 8.416 0.271 RESID 62 (E): N 123.559 123.559 119.637 3.922 RESID 62 (E): HA 4.077 4.077 4.022 0.055 RESID 62 (E): C 179.190 179.190 178.108 1.082 RESID 62 (E): CA 59.308 59.308 59.127 0.181 RESID 62 (E): CB 28.857 28.857 29.485 -0.628 RESID 62 (E): H 8.303 8.303 8.067 0.236 RESID 63 (A): N 120.247 120.247 120.212 0.035 RESID 63 (A): HA 4.258 4.258 4.225 0.033 RESID 63 (A): C 178.930 178.930 178.251 0.679 RESID 63 (A): CA 54.035 54.035 53.814 0.221 RESID 63 (A): CB 17.903 17.903 18.963 -1.060 RESID 63 (A): H 7.264 7.264 7.804 -0.540 RESID 64 (L): N 117.882 117.882 117.011 0.871 RESID 64 (L): HA 4.501 4.501 4.577 -0.076 RESID 64 (L): C 177.475 177.475 177.114 0.361 RESID 64 (L): CA 53.929 53.929 53.722 0.207 RESID 64 (L): CB 42.710 42.710 40.839 1.871 RESID 64 (L): H 7.214 7.214 7.719 -0.505 RESID 65 (K): N 117.238 117.238 121.559 -4.321 RESID 65 (K): HA 4.016 4.016 3.992 0.024 RESID 65 (K): C 175.742 175.742 177.037 -1.295 RESID 65 (K): CA 59.157 59.157 59.166 -0.009 RESID 65 (K): CB 32.395 32.395 32.252 0.143 RESID 65 (K): H 6.972 6.972 7.632 -0.660 RESID 66 (A): N 123.105 123.105 119.773 3.332 RESID 66 (A): HA 4.198 4.198 4.428 -0.230 RESID 66 (A): C 177.322 177.322 177.457 -0.135 RESID 66 (A): CA 53.609 53.609 52.194 1.415 RESID 66 (A): CB 18.409 18.409 19.459 -1.050 RESID 66 (A): H 8.442 8.442 7.879 0.563 RESID 67 (D): N 119.782 119.782 120.764 -0.982 RESID 67 (D): HA 4.700 4.700 4.649 0.051 RESID 67 (D): C 176.206 176.206 175.587 0.619 RESID 67 (D): CA 53.116 53.116 54.237 -1.121 RESID 67 (D): CB 42.974 42.974 41.765 1.209 RESID 67 (D): H 8.447 8.447 7.904 0.543 RESID 68 (A): N 128.893 128.893 127.930 0.963 RESID 68 (A): HA 3.867 3.867 4.172 -0.305 RESID 68 (A): C 180.524 180.524 177.458 3.066 RESID 68 (A): CA 55.476 55.476 54.253 1.223 RESID 68 (A): CB 19.226 19.226 19.131 0.095 RESID 68 (A): H 9.029 9.029 8.380 0.649 RESID 69 (V): N 119.037 119.037 115.982 3.055 RESID 69 (V): HA 3.583 3.583 3.886 -0.303 RESID 69 (V): C 177.398 177.398 177.200 0.198 RESID 69 (V): CA 66.563 66.563 65.132 1.431 RESID 69 (V): CB 30.320 30.320 31.481 -1.161 RESID 69 (V): H 8.557 8.557 7.704 0.853 RESID 70 (A): N 123.436 123.436 123.102 0.334 RESID 70 (A): HA 3.816 3.816 4.176 -0.360 RESID 70 (A): C 180.426 180.426 179.823 0.603 RESID 70 (A): CA 55.556 55.556 55.049 0.507 RESID 70 (A): CB 19.095 19.095 18.468 0.626 RESID 70 (A): H 7.712 7.712 7.739 -0.027 RESID 71 (R): N 116.298 116.298 117.399 -1.101 RESID 71 (R): HA 3.967 3.967 3.991 -0.024 RESID 71 (R): C 178.852 178.852 178.040 0.812 RESID 71 (R): CA 60.411 60.411 58.577 1.834 RESID 71 (R): CB 30.737 30.737 29.512 1.226 RESID 71 (R): H 8.006 8.006 7.838 0.168 RESID 72 (L): N 122.591 122.591 119.969 2.622 RESID 72 (L): HA 4.123 4.123 4.385 -0.262 RESID 72 (L): C 178.295 178.295 177.723 0.572 RESID 72 (L): CA 58.526 58.526 57.515 1.011 RESID 72 (L): CB 41.697 41.697 41.752 -0.055 RESID 72 (L): H 7.542 7.542 7.487 0.055 RESID 73 (V): N 119.763 119.763 119.462 0.301 RESID 73 (V): HA 3.763 3.763 4.290 -0.527 RESID 73 (V): C 177.988 177.988 177.655 0.333 RESID 73 (V): CA 66.594 66.594 64.997 1.597 RESID 73 (V): CB 31.293 31.293 30.581 0.712 RESID 73 (V): H 8.282 8.282 8.344 -0.062 RESID 74 (A): N 121.123 121.123 122.795 -1.672 RESID 74 (A): HA 4.019 4.019 4.311 -0.292 RESID 74 (A): C 179.379 179.379 178.545 0.834 RESID 74 (A): CA 54.682 54.682 55.048 -0.366 RESID 74 (A): CB 18.052 18.052 18.835 -0.784 RESID 74 (A): H 8.389 8.389 7.757 0.632 RESID 75 (R): N 117.746 117.746 116.434 1.312 RESID 75 (R): HA 4.388 4.388 4.567 -0.179 RESID 75 (R): C 178.501 178.501 178.447 0.054 RESID 75 (R): CA 58.518 58.518 57.639 0.879 RESID 75 (R): CB 30.896 30.896 30.085 0.811 RESID 75 (R): H 8.060 8.060 7.734 0.326 RESID 76 (Q): N 116.893 116.893 120.712 -3.819 RESID 76 (Q): HA 3.936 3.936 4.059 -0.123 RESID 76 (Q): C 177.929 177.929 175.895 2.034 RESID 76 (Q): CA 58.122 58.122 58.426 -0.304 RESID 76 (Q): CB 28.429 28.429 28.995 -0.566 RESID 76 (Q): H 8.446 8.446 8.043 0.403 RESID 77 (W): N 115.089 115.089 118.468 -3.379 RESID 77 (W): HA 4.859 4.859 4.687 0.172 RESID 77 (W): C 175.976 175.976 178.123 -2.147 RESID 77 (W): CA 59.383 59.383 58.786 0.597 RESID 77 (W): CB 30.977 30.977 30.703 0.274 RESID 77 (W): H 8.239 8.239 7.823 0.416 RESID 78 (A): N 119.710 119.710 120.048 -0.338 RESID 78 (A): HA 4.813 4.813 4.162 0.651 RESID 78 (A): C 177.056 177.056 178.659 -1.603 RESID 78 (A): CA 51.042 51.042 53.803 -2.761 RESID 78 (A): CB 20.809 20.809 19.110 1.699 RESID 78 (A): H 7.568 7.568 7.680 -0.112 RESID 79 (G): N 107.532 107.532 107.879 -0.347 RESID 79 (G): C 174.552 174.552 175.210 -0.658 RESID 79 (G): CA 46.759 46.759 45.123 1.637 RESID 79 (G): H 7.916 7.916 8.061 -0.145 RESID 80 (V): N 120.012 120.012 117.092 2.920 RESID 80 (V): HA 3.936 3.936 4.051 -0.115 RESID 80 (V): C 175.293 175.293 176.070 -0.777 RESID 80 (V): CA 62.394 62.394 62.941 -0.547 RESID 80 (V): CB 32.028 32.028 32.210 -0.182 RESID 80 (V): H 7.596 7.596 7.588 0.008 RESID 81 (D): N 126.465 126.465 117.843 8.622 RESID 81 (D): HA 4.601 4.601 4.773 -0.172 RESID 81 (D): C 175.900 175.900 175.405 0.495 RESID 81 (D): CA 54.275 54.275 53.784 0.491 RESID 81 (D): CB 41.197 41.197 40.589 0.608 RESID 81 (D): H 8.430 8.430 8.418 0.012 RESID 82 (S): N 115.688 115.688 112.716 2.972 RESID 82 (S): HA 4.527 4.527 4.113 0.414 RESID 82 (S): C 174.749 174.749 175.176 -0.427 RESID 82 (S): CA 57.813 57.813 58.346 -0.533 RESID 82 (S): CB 64.274 64.274 62.384 1.890 RESID 82 (S): H 8.120 8.120 7.905 0.215 RESID 83 (T): N 115.318 115.318 108.784 6.534 RESID 83 (T): HA 4.313 4.313 3.954 0.359 RESID 83 (T): C 174.525 174.525 175.025 -0.500 RESID 83 (T): CA 62.125 62.125 64.079 -1.954 RESID 83 (T): CB 69.400 69.400 69.010 0.390 RESID 83 (T): H 8.296 8.296 8.282 0.014 RESID 84 (E): N 122.674 122.674 120.956 1.718 RESID 84 (E): HA 4.223 4.223 4.394 -0.171 RESID 84 (E): C 175.704 175.704 174.890 0.814 RESID 84 (E): CA 56.278 56.278 55.543 0.735 RESID 84 (E): CB 30.509 30.509 31.291 -0.782 RESID 84 (E): H 8.292 8.292 8.036 0.256 RESID 85 (D): N 123.022 123.022 118.033 4.989 RESID 85 (D): HA 4.831 4.831 4.941 -0.110 RESID 85 (D): CA 52.701 52.701 51.882 0.819 RESID 85 (D): CB 40.972 40.972 40.972 0.000 RESID 85 (D): H 8.369 8.369 8.347 0.022 RESID 86 (P): HA 4.387 4.387 4.511 -0.124 RESID 86 (P): C 176.488 176.488 175.543 0.945 RESID 86 (P): CA 63.408 63.408 62.911 0.497 RESID 86 (P): CB 32.010 32.010 30.522 1.488 RESID 87 (E): N 119.923 119.923 122.282 -2.359 RESID 87 (E): HA 4.316 4.316 4.457 -0.141 RESID 87 (E): C 175.945 175.945 175.061 0.884 RESID 87 (E): CA 55.748 55.748 55.262 0.486 RESID 87 (E): CB 31.103 31.103 31.317 -0.213 RESID 87 (E): H 8.147 8.147 8.076 0.071 RESID 88 (E): N 123.715 123.715 124.207 -0.492 RESID 88 (E): HA 4.524 4.524 4.333 0.191 RESID 88 (E): CA 54.394 54.394 55.380 -0.986 RESID 88 (E): CB 29.796 29.796 30.133 -0.337 RESID 88 (E): H 8.535 8.535 8.628 -0.093 RESID 89 (P): HA 4.673 4.673 4.663 0.010 RESID 89 (P): CA 61.531 61.531 61.404 0.126 RESID 89 (P): CB 31.575 31.575 31.471 0.103 RESID 90 (P): HA 4.475 4.475 4.465 0.010 RESID 90 (P): C 178.075 178.075 176.100 1.975 RESID 90 (P): CA 64.211 64.211 64.005 0.206 RESID 90 (P): CB 31.963 31.963 31.890 0.073 RESID 91 (D): N 117.462 117.462 117.642 -0.180 RESID 91 (D): HA 5.047 5.047 5.089 -0.042 RESID 91 (D): C 177.630 177.630 177.713 -0.083 RESID 91 (D): CA 54.012 54.012 53.047 0.965 RESID 91 (D): CB 40.281 40.281 40.543 -0.262 RESID 91 (D): H 8.698 8.698 8.390 0.308 RESID 92 (V): N 121.506 121.506 119.927 1.579 RESID 92 (V): HA 4.002 4.002 3.624 0.378 RESID 92 (V): C 175.925 175.925 177.428 -1.503 RESID 92 (V): CA 65.261 65.261 66.917 -1.656 RESID 92 (V): CB 32.046 32.046 31.108 0.938 RESID 92 (V): H 7.871 7.871 7.458 0.413 RESID 93 (S): N 116.700 116.700 115.296 1.404 RESID 93 (S): HA 3.991 3.991 4.252 -0.261 RESID 93 (S): C 177.348 177.348 176.400 0.948 RESID 93 (S): CA 62.476 62.476 61.346 1.130 RESID 93 (S): CB 61.943 61.943 62.528 -0.585 RESID 93 (S): H 9.011 9.011 8.706 0.305 RESID 94 (W): N 127.970 127.970 123.625 4.345 RESID 94 (W): HA 4.407 4.407 4.310 0.097 RESID 94 (W): C 177.839 177.839 178.015 -0.176 RESID 94 (W): CA 58.506 58.506 60.012 -1.506 RESID 94 (W): CB 29.988 29.988 28.416 1.572 RESID 94 (W): H 7.721 7.721 8.215 -0.494 RESID 95 (A): N 122.881 122.881 121.143 1.738 RESID 95 (A): HA 3.990 3.990 3.858 0.132 RESID 95 (A): C 180.183 180.183 179.824 0.359 RESID 95 (A): CA 55.911 55.911 55.362 0.549 RESID 95 (A): CB 18.651 18.651 18.327 0.324 RESID 95 (A): H 8.205 8.205 8.493 -0.288 RESID 96 (V): N 117.023 117.023 118.750 -1.727 RESID 96 (V): HA 3.416 3.416 3.568 -0.152 RESID 96 (V): C 177.239 177.239 178.109 -0.870 RESID 96 (V): CA 67.338 67.338 66.528 0.810 RESID 96 (V): CB 31.671 31.671 31.416 0.254 RESID 96 (V): H 8.844 8.844 7.503 1.341 RESID 97 (A): N 122.999 122.999 121.458 1.541 RESID 97 (A): HA 3.727 3.727 3.841 -0.114 RESID 97 (A): C 178.285 178.285 179.532 -1.247 RESID 97 (A): CA 55.999 55.999 54.703 1.296 RESID 97 (A): CB 14.195 14.195 18.098 -3.902 RESID 97 (A): H 7.568 7.568 8.563 -0.995 RESID 98 (R): N 116.176 116.176 118.393 -2.217 RESID 98 (R): HA 4.066 4.066 4.362 -0.296 RESID 98 (R): C 180.142 180.142 179.294 0.848 RESID 98 (R): CA 60.281 60.281 58.791 1.490 RESID 98 (R): CB 30.211 30.211 30.378 -0.167 RESID 98 (R): H 7.847 7.847 8.290 -0.443 RESID 99 (L): N 119.745 119.745 122.860 -3.115 RESID 99 (L): HA 4.033 4.033 4.303 -0.270 RESID 99 (L): C 178.949 178.949 178.230 0.719 RESID 99 (L): CA 58.336 58.336 57.978 0.358 RESID 99 (L): CB 41.822 41.822 42.239 -0.417 RESID 99 (L): H 8.458 8.458 8.539 -0.081 RESID 100 (Y): N 117.730 117.730 117.166 0.564 RESID 100 (Y): HA 3.868 3.868 4.169 -0.301 RESID 100 (Y): C 178.607 178.607 177.642 0.965 RESID 100 (Y): CA 63.505 63.505 60.982 2.523 RESID 100 (Y): CB 38.070 38.070 37.882 0.188 RESID 100 (Y): H 8.941 8.941 8.976 -0.035 RESID 101 (H): N 119.797 119.797 118.518 1.279 RESID 101 (H): HA 4.523 4.523 4.310 0.213 RESID 101 (H): C 176.559 176.559 176.138 0.421 RESID 101 (H): CA 61.166 61.166 59.065 2.101 RESID 101 (H): CB 31.451 31.451 29.516 1.935 RESID 101 (H): H 8.610 8.610 7.915 0.695 RESID 102 (L): N 118.531 118.531 116.931 1.600 RESID 102 (L): HA 3.805 3.805 3.979 -0.174 RESID 102 (L): C 179.429 179.429 178.606 0.823 RESID 102 (L): CA 57.882 57.882 56.421 1.461 RESID 102 (L): CB 42.020 42.020 42.110 -0.090 RESID 102 (L): H 7.335 7.335 7.305 0.030 RESID 103 (L): N 117.525 117.525 119.900 -2.375 RESID 103 (L): HA 3.739 3.739 3.892 -0.153 RESID 103 (L): C 178.774 178.774 178.490 0.284 RESID 103 (L): CA 58.110 58.110 57.291 0.819 RESID 103 (L): CB 42.030 42.030 40.709 1.321 RESID 103 (L): H 8.465 8.465 7.495 0.970 RESID 104 (A): N 122.967 122.967 121.361 1.606 RESID 104 (A): HA 4.440 4.440 4.704 -0.264 RESID 104 (A): C 182.971 182.971 178.898 4.073 RESID 104 (A): CA 54.971 54.971 54.058 0.913 RESID 104 (A): CB 17.514 17.514 18.804 -1.290 RESID 104 (A): H 8.590 8.590 7.830 0.760 RESID 105 (E): N 122.966 122.966 116.805 6.161 RESID 105 (E): HA 4.002 4.002 4.350 -0.348 RESID 105 (E): C 178.604 178.604 178.010 0.594 RESID 105 (E): CA 59.395 59.395 57.027 2.368 RESID 105 (E): CB 29.794 29.794 29.814 -0.020 RESID 105 (E): H 8.438 8.438 8.128 0.310 RESID 106 (E): N 115.233 115.233 118.263 -3.030 RESID 106 (E): HA 4.405 4.405 4.311 0.094 RESID 106 (E): C 174.792 174.792 176.211 -1.419 RESID 106 (E): CA 55.097 55.097 55.997 -0.900 RESID 106 (E): CB 28.976 28.976 29.721 -0.745 RESID 106 (E): H 7.407 7.407 7.693 -0.286 RESID 107 (K): N 113.470 113.470 112.977 0.493 RESID 107 (K): HA 4.061 4.061 4.011 0.050 RESID 107 (K): C 176.354 176.354 176.702 -0.348 RESID 107 (K): CA 57.158 57.158 57.119 0.039 RESID 107 (K): CB 28.274 28.274 29.503 -1.229 RESID 107 (K): H 8.007 8.007 7.762 0.245 RESID 108 (L): N 116.464 116.464 116.351 0.113 RESID 108 (L): HA 4.365 4.365 4.262 0.103 RESID 108 (L): C 175.618 175.618 176.757 -1.139 RESID 108 (L): CA 55.105 55.105 56.184 -1.079 RESID 108 (L): CB 42.410 42.410 42.789 -0.379 RESID 108 (L): H 8.486 8.486 7.617 0.869 RESID 109 (C): N 112.678 112.678 115.565 -2.887 RESID 109 (C): HA 4.996 4.996 4.950 0.046 RESID 109 (C): CA 54.523 54.523 55.789 -1.266 RESID 109 (C): CB 28.860 28.860 29.987 -1.127 RESID 109 (C): H 7.456 7.456 7.866 -0.410 RESID 110 (P): HA 4.560 4.560 4.514 0.046 RESID 110 (P): C 177.619 177.619 177.492 0.127 RESID 110 (P): CA 62.725 62.725 62.568 0.157 RESID 110 (P): CB 32.413 32.413 32.273 0.140 RESID 111 (A): N 126.794 126.794 121.979 4.815 RESID 111 (A): HA 3.971 3.971 4.216 -0.245 RESID 111 (A): C 179.200 179.200 178.643 0.557 RESID 111 (A): CA 55.301 55.301 53.976 1.325 RESID 111 (A): CB 17.909 17.909 18.142 -0.233 RESID 111 (A): H 8.966 8.966 8.534 0.432 RESID 112 (S): N 111.548 111.548 113.585 -2.037 RESID 112 (S): HA 4.265 4.265 4.431 -0.166 RESID 112 (S): C 176.764 176.764 175.561 1.203 RESID 112 (S): CA 60.887 60.887 60.849 0.038 RESID 112 (S): CB 61.877 61.877 62.984 -1.107 RESID 112 (S): H 8.382 8.382 8.383 -0.001 RESID 113 (L): N 120.782 120.782 120.611 0.171 RESID 113 (L): HA 4.196 4.196 4.335 -0.139 RESID 113 (L): C 179.317 179.317 177.810 1.507 RESID 113 (L): CA 57.368 57.368 56.174 1.194 RESID 113 (L): CB 42.376 42.376 42.205 0.171 RESID 113 (L): H 7.447 7.447 7.529 -0.082 RESID 114 (R): N 119.705 119.705 120.675 -0.970 RESID 114 (R): HA 4.075 4.075 3.919 0.156 RESID 114 (R): C 177.762 177.762 177.646 0.116 RESID 114 (R): CA 59.708 59.708 59.606 0.102 RESID 114 (R): CB 27.948 27.948 30.094 -2.146 RESID 114 (R): H 7.196 7.196 8.175 -0.979 RESID 115 (D): N 121.346 121.346 118.380 2.966 RESID 115 (D): HA 4.833 4.833 4.789 0.044 RESID 115 (D): C 178.631 178.631 178.162 0.469 RESID 115 (D): CA 58.149 58.149 57.149 1.000 RESID 115 (D): CB 39.862 39.862 39.907 -0.045 RESID 115 (D): H 7.857 7.857 7.767 0.090 RESID 116 (V): N 118.999 118.999 120.398 -1.399 RESID 116 (V): HA 3.805 3.805 3.766 0.039 RESID 116 (V): C 178.229 178.229 178.005 0.224 RESID 116 (V): CA 66.186 66.186 65.345 0.841 RESID 116 (V): CB 32.101 32.101 31.057 1.044 RESID 116 (V): H 8.106 8.106 7.343 0.763 RESID 117 (A): N 121.897 121.897 122.032 -0.135 RESID 117 (A): HA 3.823 3.823 4.059 -0.236 RESID 117 (A): C 181.836 181.836 179.036 2.800 RESID 117 (A): CA 55.590 55.590 54.508 1.082 RESID 117 (A): CB 18.080 18.080 18.195 -0.115 RESID 117 (A): H 8.166 8.166 7.707 0.459 RESID 118 (Y): N 119.200 119.200 117.994 1.206 RESID 118 (Y): HA 3.993 3.993 4.182 -0.189 RESID 118 (Y): C 178.365 178.365 178.342 0.023 RESID 118 (Y): CA 65.149 65.149 60.211 4.938 RESID 118 (Y): CB 38.308 38.308 38.166 0.142 RESID 118 (Y): H 8.753 8.753 7.516 1.237 RESID 119 (Q): N 120.500 120.500 118.628 1.872 RESID 119 (Q): HA 3.979 3.979 3.866 0.113 RESID 119 (Q): C 179.265 179.265 178.377 0.888 RESID 119 (Q): CA 60.011 60.011 59.649 0.362 RESID 119 (Q): CB 28.352 28.352 28.497 -0.145 RESID 119 (Q): H 8.767 8.767 8.710 0.057 RESID 120 (E): N 119.710 119.710 118.025 1.685 RESID 120 (E): HA 4.239 4.239 4.043 0.196 RESID 120 (E): C 179.361 179.361 177.290 2.071 RESID 120 (E): CA 58.524 58.524 58.348 0.176 RESID 120 (E): CB 29.108 29.108 29.396 -0.288 RESID 120 (E): H 8.468 8.468 8.024 0.444 RESID 121 (A): N 124.916 124.916 120.629 4.287 RESID 121 (A): HA 4.270 4.270 4.358 -0.088 RESID 121 (A): C 178.468 178.468 179.369 -0.901 RESID 121 (A): CA 54.939 54.939 54.272 0.667 RESID 121 (A): CB 16.919 16.919 18.958 -2.039 RESID 121 (A): H 7.858 7.858 8.053 -0.195 RESID 122 (V): N 119.263 119.263 117.189 2.074 RESID 122 (V): HA 3.269 3.269 3.737 -0.468 RESID 122 (V): C 178.487 178.487 176.788 1.699 RESID 122 (V): CA 67.130 67.130 65.212 1.918 RESID 122 (V): CB 31.467 31.467 31.802 -0.335 RESID 122 (V): H 8.480 8.480 8.043 0.437 RESID 123 (R): N 121.580 121.580 119.900 1.680 RESID 123 (R): HA 3.949 3.949 4.208 -0.259 RESID 123 (R): C 179.253 179.253 178.049 1.204 RESID 123 (R): CA 60.050 60.050 58.842 1.208 RESID 123 (R): CB 30.044 30.044 29.078 0.966 RESID 123 (R): H 8.315 8.315 8.663 -0.348 RESID 124 (T): N 117.270 117.270 115.819 1.451 RESID 124 (T): HA 3.842 3.842 4.222 -0.380 RESID 124 (T): C 177.007 177.007 176.264 0.743 RESID 124 (T): CA 67.265 67.265 65.868 1.397 RESID 124 (T): CB 68.514 68.514 68.717 -0.203 RESID 124 (T): H 8.245 8.245 7.500 0.745 RESID 125 (L): N 122.795 122.795 121.108 1.687 RESID 125 (L): HA 3.963 3.963 4.269 -0.306 RESID 125 (L): C 179.697 179.697 178.472 1.225 RESID 125 (L): CA 61.502 61.502 57.018 4.484 RESID 125 (L): CB 41.388 41.388 41.607 -0.219 RESID 125 (L): H 8.559 8.559 7.655 0.904 RESID 126 (S): N 114.738 114.738 114.165 0.573 RESID 126 (S): HA 4.279 4.279 4.164 0.115 RESID 126 (S): C 178.291 178.291 176.165 2.126 RESID 126 (S): CA 61.747 61.747 61.402 0.345 RESID 126 (S): CB 62.745 62.745 63.039 -0.295 RESID 126 (S): H 8.730 8.730 8.173 0.557 RESID 127 (S): N 117.148 117.148 116.218 0.930 RESID 127 (S): HA 4.319 4.319 4.275 0.044 RESID 127 (S): C 174.474 174.474 176.058 -1.584 RESID 127 (S): CA 61.392 61.392 60.697 0.695 RESID 127 (S): CB 63.190 63.190 63.555 -0.365 RESID 127 (S): H 8.018 8.018 7.654 0.364 RESID 128 (R): N 116.741 116.741 118.272 -1.531 RESID 128 (R): HA 4.769 4.769 4.410 0.359 RESID 128 (R): C 174.919 174.919 176.231 -1.312 RESID 128 (R): CA 54.534 54.534 56.162 -1.628 RESID 128 (R): CB 30.715 30.715 30.722 -0.007 RESID 128 (R): H 7.086 7.086 7.516 -0.430 RESID 129 (D): N 120.967 120.967 119.866 1.101 RESID 129 (D): HA 4.338 4.338 4.321 0.017 RESID 129 (D): C 175.052 175.052 175.558 -0.506 RESID 129 (D): CA 55.105 55.105 55.134 -0.029 RESID 129 (D): CB 39.381 39.381 39.697 -0.316 RESID 129 (D): H 8.020 8.020 8.092 -0.072 RESID 130 (D): N 117.331 117.331 117.806 -0.475 RESID 130 (D): HA 4.494 4.494 4.320 0.174 RESID 130 (D): C 178.975 178.975 176.465 2.510 RESID 130 (D): CA 55.234 55.234 54.592 0.642 RESID 130 (D): CB 45.115 45.115 41.710 3.405 RESID 130 (D): H 7.825 7.825 8.300 -0.475 RESID 131 (H): N 127.457 127.457 115.159 12.298 RESID 131 (H): HA 4.625 4.625 4.577 0.048 RESID 131 (H): C 176.258 176.258 174.611 1.647 RESID 131 (H): CA 58.290 58.290 56.761 1.530 RESID 131 (H): CB 29.040 29.040 30.077 -1.037 RESID 131 (H): H 9.221 9.221 7.967 1.254 RESID 132 (R): N 120.735 120.735 118.832 1.903 RESID 132 (R): HA 4.618 4.618 4.580 0.038 RESID 132 (R): C 175.687 175.687 177.003 -1.316 RESID 132 (R): CA 55.707 55.707 55.702 0.005 RESID 132 (R): CB 29.267 29.267 30.358 -1.091 RESID 132 (R): H 9.479 9.479 7.923 1.556 RESID 133 (L): N 120.131 120.131 122.700 -2.569 RESID 133 (L): HA 3.675 3.675 3.926 -0.251 RESID 133 (L): C 177.272 177.272 178.378 -1.106 RESID 133 (L): CA 58.704 58.704 58.657 0.047 RESID 133 (L): CB 42.026 42.026 40.868 1.158 RESID 133 (L): H 7.660 7.660 7.987 -0.327 RESID 134 (G): N 105.830 105.830 105.623 0.207 RESID 134 (G): C 176.033 176.033 175.783 0.250 RESID 134 (G): CA 47.300 47.300 47.368 -0.068 RESID 134 (G): H 8.645 8.645 8.763 -0.118 RESID 135 (E): N 123.418 123.418 118.867 4.551 RESID 135 (E): HA 4.162 4.162 4.179 -0.017 RESID 135 (E): C 179.586 179.586 178.314 1.272 RESID 135 (E): CA 59.062 59.062 58.218 0.844 RESID 135 (E): CB 29.711 29.711 29.592 0.119 RESID 135 (E): H 7.631 7.631 7.743 -0.112 RESID 136 (L): N 122.139 122.139 121.390 0.749 RESID 136 (L): HA 3.695 3.695 4.078 -0.383 RESID 136 (L): C 177.748 177.748 178.034 -0.286 RESID 136 (L): CA 57.835 57.835 57.275 0.560 RESID 136 (L): CB 39.188 39.188 41.364 -2.176 RESID 136 (L): H 7.799 7.799 7.846 -0.047 RESID 137 (Q): N 118.421 118.421 116.483 1.938 RESID 137 (Q): HA 3.669 3.669 3.765 -0.096 RESID 137 (Q): C 178.731 178.731 177.479 1.252 RESID 137 (Q): CA 60.022 60.022 57.617 2.405 RESID 137 (Q): CB 28.433 28.433 27.554 0.879 RESID 137 (Q): H 9.050 9.050 8.037 1.013 RESID 138 (D): N 119.712 119.712 116.476 3.236 RESID 138 (D): HA 4.324 4.324 4.538 -0.214 RESID 138 (D): C 177.749 177.749 176.932 0.817 RESID 138 (D): CA 57.530 57.530 55.080 2.450 RESID 138 (D): CB 40.716 40.716 41.088 -0.372 RESID 138 (D): H 7.968 7.968 7.404 0.564 RESID 139 (E): N 122.678 122.678 120.804 1.874 RESID 139 (E): HA 3.955 3.955 4.357 -0.402 RESID 139 (E): C 177.616 177.616 177.723 -0.107 RESID 139 (E): CA 59.675 59.675 58.195 1.480 RESID 139 (E): CB 31.055 31.055 30.710 0.345 RESID 139 (E): H 7.933 7.933 8.042 -0.109 RESID 140 (A): N 120.408 120.408 121.321 -0.913 RESID 140 (A): HA 2.521 2.521 2.730 -0.209 RESID 140 (A): C 179.032 179.032 178.486 0.546 RESID 140 (A): CA 54.548 54.548 54.082 0.466 RESID 140 (A): CB 18.714 18.714 17.570 1.144 RESID 140 (A): H 8.873 8.873 8.290 0.583 RESID 141 (R): N 117.305 117.305 117.256 0.049 RESID 141 (R): HA 3.742 3.742 4.031 -0.289 RESID 141 (R): C 179.049 179.049 178.529 0.520 RESID 141 (R): CA 59.292 59.292 58.636 0.656 RESID 141 (R): CB 29.943 29.943 30.102 -0.159 RESID 141 (R): H 8.019 8.019 8.034 -0.015 RESID 142 (N): N 116.961 116.961 117.103 -0.142 RESID 142 (N): HA 4.336 4.336 4.477 -0.141 RESID 142 (N): C 177.219 177.219 176.673 0.546 RESID 142 (N): CA 56.168 56.168 55.459 0.709 RESID 142 (N): CB 39.222 39.222 38.115 1.107 RESID 142 (N): H 7.723 7.723 7.771 -0.048 RESID 143 (R): N 116.318 116.318 118.994 -2.676 RESID 143 (R): HA 4.001 4.001 4.322 -0.321 RESID 143 (R): C 177.773 177.773 178.446 -0.673 RESID 143 (R): CA 57.554 57.554 57.351 0.203 RESID 143 (R): CB 31.080 31.080 30.116 0.964 RESID 143 (R): H 8.141 8.141 7.678 0.463 RESID 144 (C): N 112.833 112.833 116.832 -3.999 RESID 144 (C): HA 4.313 4.313 4.371 -0.058 RESID 144 (C): C 175.801 175.801 175.808 -0.007 RESID 144 (C): CA 59.159 59.159 61.590 -2.431 RESID 144 (C): CB 28.555 28.555 28.600 -0.045 RESID 144 (C): H 8.025 8.025 7.968 0.057 RESID 145 (G): N 107.562 107.562 107.638 -0.076 RESID 145 (G): C 174.284 174.284 173.072 1.212 RESID 145 (G): CA 46.023 46.023 44.921 1.102 RESID 145 (G): H 7.594 7.594 8.007 -0.413 RESID 146 (W): N 117.830 117.830 122.046 -4.216 RESID 146 (W): HA 4.716 4.716 4.992 -0.276 RESID 146 (W): C 175.221 175.221 174.318 0.903 RESID 146 (W): CA 55.637 55.637 54.473 1.164 RESID 146 (W): CB 29.723 29.723 29.667 0.056 RESID 146 (W): H 7.402 7.402 7.765 -0.363 RESID 147 (D): N 119.226 119.226 121.418 -2.192 RESID 147 (D): HA 4.523 4.523 4.702 -0.179 RESID 147 (D): C 175.947 175.947 175.623 0.324 RESID 147 (D): CA 54.157 54.157 53.230 0.927 RESID 147 (D): CB 40.484 40.484 39.162 1.322 RESID 147 (D): H 8.595 8.595 8.437 0.158 RESID 148 (I): N 121.747 121.747 119.386 2.361 RESID 148 (I): HA 3.683 3.683 3.456 0.227 RESID 148 (I): C 175.837 175.837 175.452 0.385 RESID 148 (I): CA 61.348 61.348 61.907 -0.559 RESID 148 (I): CB 38.323 38.323 36.866 1.457 RESID 148 (I): H 7.697 7.697 7.025 0.672 RESID 149 (A): N 125.370 125.370 119.527 5.843 RESID 149 (A): HA 4.274 4.274 4.093 0.181 RESID 149 (A): C 177.665 177.665 177.757 -0.092 RESID 149 (A): CA 52.402 52.402 52.507 -0.105 RESID 149 (A): CB 19.439 19.439 18.934 0.505 RESID 149 (A): H 8.122 8.122 7.669 0.453 RESID 150 (G): N 107.255 107.255 106.235 1.020 RESID 150 (G): C 173.228 173.228 173.886 -0.658 RESID 150 (G): CA 44.969 44.969 44.634 0.335 RESID 150 (G): H 7.981 7.981 7.564 0.417 RESID 151 (D): N 121.130 121.130 121.564 -0.434 RESID 151 (D): HA 4.789 4.789 4.610 0.179 RESID 151 (D): CA 52.113 52.113 53.035 -0.922 RESID 151 (D): CB 41.415 41.415 40.958 0.457 RESID 151 (D): H 8.130 8.130 7.959 0.171 RESID 152 (P): HA 4.353 4.353 4.416 -0.063 RESID 152 (P): C 177.633 177.633 176.853 0.780 RESID 152 (P): CA 63.980 63.980 63.162 0.818 RESID 152 (P): CB 31.921 31.921 32.757 -0.836 RESID 153 (G): N 108.092 108.092 107.890 0.202 RESID 153 (G): C 174.336 174.336 175.037 -0.701 RESID 153 (G): CA 45.403 45.403 45.362 0.041 RESID 153 (G): H 8.498 8.498 8.188 0.310 RESID 154 (S): N 115.423 115.423 119.742 -4.319 RESID 154 (S): HA 4.420 4.420 4.566 -0.146 RESID 154 (S): C 174.223 174.223 173.759 0.464 RESID 154 (S): CA 58.449 58.449 58.329 0.120 RESID 154 (S): CB 63.971 63.971 62.623 1.348 RESID 154 (S): H 7.939 7.939 8.071 -0.132 RESID 155 (I): N 122.386 122.386 119.056 3.330 RESID 155 (I): HA 4.156 4.156 4.441 -0.285 RESID 155 (I): C 175.269 175.269 174.259 1.010 RESID 155 (I): CA 61.377 61.377 59.722 1.655 RESID 155 (I): CB 38.498 38.498 40.030 -1.532 RESID 155 (I): H 7.971 7.971 7.918 0.053 N HA C CA CB H RESID 2 (A): 2.577 0.039 0.567 0.648 -0.288 0.128 RESID 3 (C): -1.203 -0.154 0.608 -0.362 2.081 -0.159 RESID 4 (T): 1.202 -0.165 0.982 0.130 -0.828 0.256 RESID 5 (G): 1.135 ----- ----- -0.501 ----- -0.486 RESID 6 (P): ----- -0.314 -0.231 0.893 -1.247 ----- RESID 7 (S): 4.697 0.134 -1.288 0.234 1.550 0.326 RESID 8 (L): -2.076 -0.220 ----- -0.118 -1.657 1.064 RESID 9 (P): ----- -0.411 1.190 0.743 -0.450 ----- RESID 10 (S): -0.999 0.055 -0.103 0.212 -0.310 -0.429 RESID 11 (A): 3.568 -0.148 -0.066 0.702 -0.776 0.518 RESID 12 (F): -2.127 -0.154 1.006 0.615 -0.413 0.059 RESID 13 (D): -0.246 -0.139 1.564 -0.072 -0.734 -0.221 RESID 14 (I): 4.484 -0.132 1.635 1.677 -0.498 0.670 RESID 15 (L): -3.027 -0.035 0.270 -0.490 0.353 0.100 RESID 16 (G): -1.095 ----- 0.578 0.472 ----- 0.505 RESID 17 (A): -0.004 -0.170 0.215 0.049 0.186 0.307 RESID 18 (A): -1.680 0.004 0.584 0.283 -0.806 -0.202 RESID 19 (G): -1.339 ----- -0.108 -0.611 ----- 0.080 RESID 20 (Q): -1.541 -0.105 -0.157 0.819 0.519 -0.080 RESID 21 (D): 1.487 0.020 1.333 0.520 0.334 -0.359 RESID 22 (K): 2.167 -0.014 0.188 -0.932 -1.381 0.677 RESID 23 (L): -0.276 -0.114 0.528 0.993 -0.732 0.024 RESID 24 (L): -0.079 0.137 0.530 0.069 0.166 1.072 RESID 25 (Y): 1.504 0.227 0.792 0.224 -0.381 -0.966 RESID 26 (L): 3.208 0.689 -0.788 0.760 0.928 1.377 RESID 27 (K): 0.222 -0.256 -2.140 0.608 0.075 0.535 RESID 28 (H): -1.690 -0.144 1.543 0.919 0.533 -0.914 RESID 29 (K): 0.216 -0.537 1.000 1.437 0.374 0.613 RESID 30 (L): -4.811 0.109 -1.753 -0.388 0.565 0.100 RESID 31 (K): 0.254 -0.254 -0.833 -1.676 -0.201 -0.554 RESID 32 (T): 1.567 -0.199 ----- 0.647 -1.230 -0.047 RESID 33 (P): ----- -0.362 0.424 1.141 -0.219 ----- RESID 34 (R): 4.674 -0.078 ----- 0.276 1.742 -0.003 RESID 35 (P): ----- -0.108 0.576 0.142 1.777 ----- RESID 36 (G): -3.123 ----- 0.391 1.378 ----- 0.275 RESID 37 (C): -1.741 -0.000 -0.614 -0.815 -0.608 -0.206 RESID 38 (Q): -0.564 -0.210 0.441 1.812 -1.048 0.108 RESID 39 (G): 1.375 ----- -0.588 -0.357 ----- 0.364 RESID 40 (Q): -0.439 -0.263 -0.742 0.050 -0.188 0.085 RESID 41 (D): -1.315 0.057 0.200 -1.066 -0.960 -0.238 RESID 42 (L): 5.340 -0.055 -0.937 -0.214 -0.620 0.128 RESID 43 (L): -1.028 0.386 0.121 0.299 -1.026 0.391 RESID 44 (H): 0.871 -0.259 -0.679 2.918 -0.527 0.446 RESID 45 (A): 0.921 -0.402 1.261 2.261 -1.473 -0.600 RESID 46 (M): -0.497 -0.386 1.126 3.364 1.048 0.375 RESID 47 (V): 0.772 -0.254 0.477 2.385 -0.796 0.658 RESID 48 (L): -1.996 -0.135 0.137 0.376 0.758 0.570 RESID 49 (L): -0.513 -0.183 2.624 -0.064 -0.649 -0.315 RESID 50 (K): 3.757 0.049 0.304 -2.491 -0.748 0.073 RESID 51 (L): 5.254 -0.125 -0.981 0.122 0.536 0.563 RESID 52 (G): 2.565 ----- 0.896 1.030 ----- -0.171 RESID 53 (Q): 3.903 -0.047 -0.026 -0.131 -1.724 -0.095 RESID 54 (E): -0.981 -0.248 0.659 1.270 1.051 -0.765 RESID 55 (T): -0.086 -0.032 -0.276 0.663 -0.378 0.206 RESID 56 (E): 2.267 -0.230 1.600 0.936 -0.035 1.013 RESID 57 (A): -0.644 0.072 -0.337 0.644 0.618 1.089 RESID 58 (R): 0.358 -0.199 0.538 1.535 -0.054 0.215 RESID 59 (I): 0.258 0.022 1.771 0.835 0.461 -0.423 RESID 60 (S): 1.626 0.092 0.101 0.464 -0.265 -0.045 RESID 61 (L): -1.944 -0.002 0.983 -0.326 -0.370 0.271 RESID 62 (E): 3.922 0.055 1.082 0.181 -0.628 0.236 RESID 63 (A): 0.035 0.033 0.679 0.221 -1.060 -0.540 RESID 64 (L): 0.871 -0.076 0.361 0.207 1.871 -0.505 RESID 65 (K): -4.321 0.024 -1.295 -0.009 0.143 -0.660 RESID 66 (A): 3.332 -0.230 -0.135 1.415 -1.050 0.563 RESID 67 (D): -0.982 0.051 0.619 -1.121 1.209 0.543 RESID 68 (A): 0.963 -0.305 3.066 1.223 0.095 0.649 RESID 69 (V): 3.055 -0.303 0.198 1.431 -1.161 0.853 RESID 70 (A): 0.334 -0.360 0.603 0.507 0.626 -0.027 RESID 71 (R): -1.101 -0.024 0.812 1.834 1.226 0.168 RESID 72 (L): 2.622 -0.262 0.572 1.011 -0.055 0.055 RESID 73 (V): 0.301 -0.527 0.333 1.597 0.712 -0.062 RESID 74 (A): -1.672 -0.292 0.834 -0.366 -0.784 0.632 RESID 75 (R): 1.312 -0.179 0.054 0.879 0.811 0.326 RESID 76 (Q): -3.819 -0.123 2.034 -0.304 -0.566 0.403 RESID 77 (W): -3.379 0.172 -2.147 0.597 0.274 0.416 RESID 78 (A): -0.338 0.651 -1.603 -2.761 1.699 -0.112 RESID 79 (G): -0.347 ----- -0.658 1.637 ----- -0.145 RESID 80 (V): 2.920 -0.115 -0.777 -0.547 -0.182 0.008 RESID 81 (D): 8.622 -0.172 0.495 0.491 0.608 0.012 RESID 82 (S): 2.972 0.414 -0.427 -0.533 1.890 0.215 RESID 83 (T): 6.534 0.359 -0.500 -1.954 0.390 0.014 RESID 84 (E): 1.718 -0.171 0.814 0.735 -0.782 0.256 RESID 85 (D): 4.989 -0.110 ----- 0.819 0.000 0.022 RESID 86 (P): ----- -0.124 0.945 0.497 1.488 ----- RESID 87 (E): -2.359 -0.141 0.884 0.486 -0.213 0.071 RESID 88 (E): -0.492 0.191 ----- -0.986 -0.337 -0.093 RESID 89 (P): ----- 0.010 ----- 0.126 0.103 ----- RESID 90 (P): ----- 0.010 1.975 0.206 0.073 ----- RESID 91 (D): -0.180 -0.042 -0.083 0.965 -0.262 0.308 RESID 92 (V): 1.579 0.378 -1.503 -1.656 0.938 0.413 RESID 93 (S): 1.404 -0.261 0.948 1.130 -0.585 0.305 RESID 94 (W): 4.345 0.097 -0.176 -1.506 1.572 -0.494 RESID 95 (A): 1.738 0.132 0.359 0.549 0.324 -0.288 RESID 96 (V): -1.727 -0.152 -0.870 0.810 0.254 1.341 RESID 97 (A): 1.541 -0.114 -1.247 1.296 -3.902 -0.995 RESID 98 (R): -2.217 -0.296 0.848 1.490 -0.167 -0.443 RESID 99 (L): -3.115 -0.270 0.719 0.358 -0.417 -0.081 RESID 100 (Y): 0.564 -0.301 0.965 2.523 0.188 -0.035 RESID 101 (H): 1.279 0.213 0.421 2.101 1.935 0.695 RESID 102 (L): 1.600 -0.174 0.823 1.461 -0.090 0.030 RESID 103 (L): -2.375 -0.153 0.284 0.819 1.321 0.970 RESID 104 (A): 1.606 -0.264 4.073 0.913 -1.290 0.760 RESID 105 (E): 6.161 -0.348 0.594 2.368 -0.020 0.310 RESID 106 (E): -3.030 0.094 -1.419 -0.900 -0.745 -0.286 RESID 107 (K): 0.493 0.050 -0.348 0.039 -1.229 0.245 RESID 108 (L): 0.113 0.103 -1.139 -1.079 -0.379 0.869 RESID 109 (C): -2.887 0.046 ----- -1.266 -1.127 -0.410 RESID 110 (P): ----- 0.046 0.127 0.157 0.140 ----- RESID 111 (A): 4.815 -0.245 0.557 1.325 -0.233 0.432 RESID 112 (S): -2.037 -0.166 1.203 0.038 -1.107 -0.001 RESID 113 (L): 0.171 -0.139 1.507 1.194 0.171 -0.082 RESID 114 (R): -0.970 0.156 0.116 0.102 -2.146 -0.979 RESID 115 (D): 2.966 0.044 0.469 1.000 -0.045 0.090 RESID 116 (V): -1.399 0.039 0.224 0.841 1.044 0.763 RESID 117 (A): -0.135 -0.236 2.800 1.082 -0.115 0.459 RESID 118 (Y): 1.206 -0.189 0.023 4.938 0.142 1.237 RESID 119 (Q): 1.872 0.113 0.888 0.362 -0.145 0.057 RESID 120 (E): 1.685 0.196 2.071 0.176 -0.288 0.444 RESID 121 (A): 4.287 -0.088 -0.901 0.667 -2.039 -0.195 RESID 122 (V): 2.074 -0.468 1.699 1.918 -0.335 0.437 RESID 123 (R): 1.680 -0.259 1.204 1.208 0.966 -0.348 RESID 124 (T): 1.451 -0.380 0.743 1.397 -0.203 0.745 RESID 125 (L): 1.687 -0.306 1.225 4.484 -0.219 0.904 RESID 126 (S): 0.573 0.115 2.126 0.345 -0.295 0.557 RESID 127 (S): 0.930 0.044 -1.584 0.695 -0.365 0.364 RESID 128 (R): -1.531 0.359 -1.312 -1.628 -0.007 -0.430 RESID 129 (D): 1.101 0.017 -0.506 -0.029 -0.316 -0.072 RESID 130 (D): -0.475 0.174 2.510 0.642 3.405 -0.475 RESID 131 (H): 12.298 0.048 1.647 1.530 -1.037 1.254 RESID 132 (R): 1.903 0.038 -1.316 0.005 -1.091 1.556 RESID 133 (L): -2.569 -0.251 -1.106 0.047 1.158 -0.327 RESID 134 (G): 0.207 ----- 0.250 -0.068 ----- -0.118 RESID 135 (E): 4.551 -0.017 1.272 0.844 0.119 -0.112 RESID 136 (L): 0.749 -0.383 -0.286 0.560 -2.176 -0.047 RESID 137 (Q): 1.938 -0.096 1.252 2.405 0.879 1.013 RESID 138 (D): 3.236 -0.214 0.817 2.450 -0.372 0.564 RESID 139 (E): 1.874 -0.402 -0.107 1.480 0.345 -0.109 RESID 140 (A): -0.913 -0.209 0.546 0.466 1.144 0.583 RESID 141 (R): 0.049 -0.289 0.520 0.656 -0.159 -0.015 RESID 142 (N): -0.142 -0.141 0.546 0.709 1.107 -0.048 RESID 143 (R): -2.676 -0.321 -0.673 0.203 0.964 0.463 RESID 144 (C): -3.999 -0.058 -0.007 -2.431 -0.045 0.057 RESID 145 (G): -0.076 ----- 1.212 1.102 ----- -0.413 RESID 146 (W): -4.216 -0.276 0.903 1.164 0.056 -0.363 RESID 147 (D): -2.192 -0.179 0.324 0.927 1.322 0.158 RESID 148 (I): 2.361 0.227 0.385 -0.559 1.457 0.672 RESID 149 (A): 5.843 0.181 -0.092 -0.105 0.505 0.453 RESID 150 (G): 1.020 ----- -0.658 0.335 ----- 0.417 RESID 151 (D): -0.434 0.179 ----- -0.922 0.457 0.171 RESID 152 (P): ----- -0.063 0.780 0.818 -0.836 ----- RESID 153 (G): 0.202 ----- -0.701 0.041 ----- 0.310 RESID 154 (S): -4.319 -0.146 0.464 0.120 1.348 -0.132 RESID 155 (I): 3.330 -0.285 1.010 1.655 -1.532 0.053 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 146 Average Difference: -0.670 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 166 Average Difference: 0.058 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 146 Average Difference: -0.347 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 155 Average Difference: -0.511 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 144 Average Difference: 0.027 +/- 0.994 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 146 Average Difference: -0.170 +/- 0.492 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 117.688 4.890 RESID 1 (M): HA 4.438 4.438 4.139 0.299 RESID 1 (M): C 175.498 175.498 175.389 0.109 RESID 1 (M): CA 55.209 55.209 55.527 -0.318 RESID 1 (M): CB 33.127 33.127 30.057 3.070 RESID 1 (M): H 8.334 8.334 8.760 -0.426 RESID 2 (A): N 125.676 125.676 123.143 2.533 RESID 2 (A): HA 4.321 4.321 4.241 0.080 RESID 2 (A): C 177.475 177.475 177.987 -0.512 RESID 2 (A): CA 52.543 52.543 54.256 -1.713 RESID 2 (A): CB 19.224 19.224 19.421 -0.197 RESID 2 (A): H 8.413 8.413 8.306 0.107 RESID 3 (C): N 118.706 118.706 114.672 4.034 RESID 3 (C): HA 4.582 4.582 4.850 -0.268 RESID 3 (C): C 174.779 174.779 174.047 0.732 RESID 3 (C): CA 58.348 58.348 56.362 1.986 RESID 3 (C): CB 28.183 28.183 28.174 0.009 RESID 3 (C): H 8.396 8.396 7.868 0.528 RESID 4 (T): N 115.763 115.763 113.977 1.786 RESID 4 (T): HA 4.377 4.377 4.372 0.005 RESID 4 (T): C 174.653 174.653 174.295 0.358 RESID 4 (T): CA 61.719 61.719 62.274 -0.555 RESID 4 (T): CB 69.767 69.767 70.017 -0.250 RESID 4 (T): H 8.211 8.211 7.591 0.620 RESID 5 (G): N 110.808 110.808 112.375 -1.567 RESID 5 (G): CA 44.433 44.433 45.928 -1.496 RESID 5 (G): H 8.222 8.222 8.409 -0.187 RESID 6 (P): HA 4.189 4.189 4.534 -0.345 RESID 6 (P): C 175.723 175.723 175.587 0.136 RESID 6 (P): CA 63.210 63.210 62.586 0.624 RESID 6 (P): CB 31.090 31.090 33.143 -2.053 RESID 7 (S): N 115.811 115.811 110.343 5.468 RESID 7 (S): HA 4.607 4.607 4.613 -0.006 RESID 7 (S): C 173.309 173.309 175.197 -1.888 RESID 7 (S): CA 57.647 57.647 56.987 0.660 RESID 7 (S): CB 65.566 65.566 65.501 0.065 RESID 7 (S): H 8.078 8.078 7.787 0.291 RESID 8 (L): N 121.865 121.865 123.196 -1.331 RESID 8 (L): HA 4.303 4.303 4.509 -0.206 RESID 8 (L): CA 59.649 59.649 59.778 -0.129 RESID 8 (L): CB 39.579 39.579 41.106 -1.527 RESID 8 (L): H 9.890 9.890 8.924 0.966 RESID 9 (P): HA 4.561 4.561 4.987 -0.426 RESID 9 (P): C 179.805 179.805 178.655 1.150 RESID 9 (P): CA 66.441 66.441 65.621 0.820 RESID 9 (P): CB 31.042 31.042 31.468 -0.426 RESID 10 (S): N 114.120 114.120 115.305 -1.185 RESID 10 (S): HA 4.356 4.356 4.318 0.038 RESID 10 (S): C 176.255 176.255 176.407 -0.152 RESID 10 (S): CA 62.273 62.273 61.601 0.672 RESID 10 (S): CB 62.789 62.789 62.890 -0.101 RESID 10 (S): H 7.984 7.984 8.443 -0.459 RESID 11 (A): N 126.630 126.630 122.886 3.744 RESID 11 (A): HA 3.749 3.749 3.973 -0.224 RESID 11 (A): C 179.178 179.178 179.667 -0.489 RESID 11 (A): CA 55.193 55.193 54.622 0.571 RESID 11 (A): CB 17.365 17.365 18.011 -0.646 RESID 11 (A): H 8.407 8.407 7.862 0.545 RESID 12 (F): N 116.698 116.698 119.133 -2.435 RESID 12 (F): HA 3.937 3.937 4.116 -0.179 RESID 12 (F): C 178.386 178.386 177.413 0.973 RESID 12 (F): CA 62.011 62.011 60.979 1.032 RESID 12 (F): CB 38.775 38.775 39.188 -0.413 RESID 12 (F): H 7.743 7.743 8.305 -0.562 RESID 13 (D): N 119.884 119.884 120.187 -0.303 RESID 13 (D): HA 4.402 4.402 4.540 -0.138 RESID 13 (D): C 179.625 179.625 178.140 1.485 RESID 13 (D): CA 57.354 57.354 57.374 -0.020 RESID 13 (D): CB 40.257 40.257 41.054 -0.797 RESID 13 (D): H 7.914 7.914 8.181 -0.267 RESID 14 (I): N 123.303 123.303 118.735 4.568 RESID 14 (I): HA 3.640 3.640 3.778 -0.138 RESID 14 (I): C 179.123 179.123 178.177 0.946 RESID 14 (I): CA 65.438 65.438 64.062 1.376 RESID 14 (I): CB 37.466 37.466 38.045 -0.579 RESID 14 (I): H 8.115 8.115 7.708 0.407 RESID 15 (L): N 118.621 118.621 122.258 -3.637 RESID 15 (L): HA 3.846 3.846 3.878 -0.032 RESID 15 (L): C 178.603 178.603 178.843 -0.240 RESID 15 (L): CA 57.504 57.504 58.097 -0.593 RESID 15 (L): CB 42.035 42.035 41.663 0.372 RESID 15 (L): H 7.648 7.648 7.821 -0.173 RESID 16 (G): N 103.419 103.419 103.992 -0.573 RESID 16 (G): C 175.087 175.087 174.182 0.905 RESID 16 (G): CA 46.778 46.778 45.733 1.046 RESID 16 (G): H 8.219 8.219 7.877 0.342 RESID 17 (A): N 121.895 121.895 121.985 -0.090 RESID 17 (A): HA 4.381 4.381 4.652 -0.271 RESID 17 (A): C 178.051 178.051 177.118 0.933 RESID 17 (A): CA 52.239 52.239 51.642 0.596 RESID 17 (A): CB 18.869 18.869 18.739 0.129 RESID 17 (A): H 7.607 7.607 7.420 0.187 RESID 18 (A): N 121.318 121.318 122.357 -1.039 RESID 18 (A): HA 4.120 4.120 4.415 -0.295 RESID 18 (A): C 178.427 178.427 176.829 1.598 RESID 18 (A): CA 54.002 54.002 52.566 1.436 RESID 18 (A): CB 19.091 19.091 21.023 -1.932 RESID 18 (A): H 7.474 7.474 7.631 -0.157 RESID 19 (G): N 104.401 104.401 106.209 -1.808 RESID 19 (G): C 173.477 173.477 173.785 -0.308 RESID 19 (G): CA 44.041 44.041 45.314 -1.273 RESID 19 (G): H 7.624 7.624 7.522 0.102 RESID 20 (Q): N 120.141 120.141 122.731 -2.590 RESID 20 (Q): HA 3.810 3.810 3.835 -0.025 RESID 20 (Q): C 177.255 177.255 177.087 0.168 RESID 20 (Q): CA 60.028 60.028 59.366 0.662 RESID 20 (Q): CB 29.092 29.092 28.624 0.468 RESID 20 (Q): H 8.553 8.553 8.689 -0.136 RESID 21 (D): N 116.957 116.957 116.587 0.370 RESID 21 (D): HA 4.353 4.353 4.429 -0.076 RESID 21 (D): C 179.392 179.392 178.157 1.235 RESID 21 (D): CA 57.833 57.833 57.360 0.473 RESID 21 (D): CB 39.786 39.786 39.725 0.061 RESID 21 (D): H 8.523 8.523 8.491 0.032 RESID 22 (K): N 121.936 121.936 119.760 2.176 RESID 22 (K): HA 4.311 4.311 4.227 0.084 RESID 22 (K): C 178.862 178.862 178.632 0.230 RESID 22 (K): CA 57.487 57.487 58.938 -1.451 RESID 22 (K): CB 30.907 30.907 31.969 -1.062 RESID 22 (K): H 8.155 8.155 8.046 0.109 RESID 23 (L): N 119.132 119.132 119.893 -0.761 RESID 23 (L): HA 4.001 4.001 4.057 -0.056 RESID 23 (L): C 178.787 178.787 178.913 -0.126 RESID 23 (L): CA 58.360 58.360 57.714 0.646 RESID 23 (L): CB 41.243 41.243 40.915 0.328 RESID 23 (L): H 8.174 8.174 7.919 0.255 RESID 24 (L): N 120.186 120.186 119.589 0.597 RESID 24 (L): HA 3.930 3.930 3.786 0.144 RESID 24 (L): C 179.604 179.604 179.149 0.455 RESID 24 (L): CA 58.249 58.249 57.900 0.349 RESID 24 (L): CB 41.648 41.648 40.117 1.530 RESID 24 (L): H 8.628 8.628 7.456 1.172 RESID 25 (Y): N 121.109 121.109 120.941 0.168 RESID 25 (Y): HA 4.420 4.420 4.210 0.210 RESID 25 (Y): C 178.204 178.204 178.035 0.169 RESID 25 (Y): CA 60.727 60.727 60.873 -0.146 RESID 25 (Y): CB 37.439 37.439 37.791 -0.352 RESID 25 (Y): H 7.720 7.720 8.655 -0.935 RESID 26 (L): N 121.381 121.381 118.857 2.524 RESID 26 (L): HA 3.722 3.722 2.903 0.819 RESID 26 (L): C 177.963 177.963 178.917 -0.954 RESID 26 (L): CA 57.609 57.609 57.496 0.113 RESID 26 (L): CB 42.090 42.090 40.950 1.140 RESID 26 (L): H 8.533 8.533 7.473 1.060 RESID 27 (K): N 120.589 120.589 119.849 0.740 RESID 27 (K): HA 3.648 3.648 3.791 -0.143 RESID 27 (K): C 176.817 176.817 178.877 -2.060 RESID 27 (K): CA 59.880 59.880 59.197 0.683 RESID 27 (K): CB 32.131 32.131 31.913 0.218 RESID 27 (K): H 8.695 8.695 8.293 0.402 RESID 28 (H): N 113.296 113.296 115.037 -1.741 RESID 28 (H): HA 4.396 4.396 4.407 -0.011 RESID 28 (H): C 177.753 177.753 176.488 1.265 RESID 28 (H): CA 58.518 58.518 58.418 0.100 RESID 28 (H): CB 30.131 30.131 29.574 0.557 RESID 28 (H): H 7.097 7.097 8.061 -0.964 RESID 29 (K): N 120.962 120.962 119.285 1.677 RESID 29 (K): HA 3.833 3.833 4.252 -0.419 RESID 29 (K): C 178.988 178.988 178.648 0.340 RESID 29 (K): CA 59.001 59.001 58.052 0.949 RESID 29 (K): CB 33.765 33.765 33.588 0.177 RESID 29 (K): H 8.326 8.326 7.698 0.628 RESID 30 (L): N 113.735 113.735 118.379 -4.644 RESID 30 (L): HA 4.148 4.148 3.869 0.279 RESID 30 (L): C 175.849 175.849 178.097 -2.248 RESID 30 (L): CA 55.251 55.251 56.237 -0.986 RESID 30 (L): CB 41.460 41.460 40.712 0.748 RESID 30 (L): H 8.390 8.390 8.303 0.087 RESID 31 (K): N 116.451 116.451 117.500 -1.049 RESID 31 (K): HA 3.640 3.640 3.917 -0.277 RESID 31 (K): C 176.422 176.422 177.502 -1.080 RESID 31 (K): CA 56.562 56.562 58.317 -1.755 RESID 31 (K): CB 32.147 32.147 32.175 -0.028 RESID 31 (K): H 6.864 6.864 7.472 -0.608 RESID 32 (T): N 116.245 116.245 115.354 0.891 RESID 32 (T): HA 4.492 4.492 4.673 -0.181 RESID 32 (T): CA 59.774 59.774 59.146 0.628 RESID 32 (T): CB 69.772 69.772 70.073 -0.301 RESID 32 (T): H 7.208 7.208 7.375 -0.167 RESID 33 (P): HA 4.228 4.228 4.668 -0.440 RESID 33 (P): C 176.358 176.358 175.513 0.845 RESID 33 (P): CA 63.381 63.381 62.506 0.875 RESID 33 (P): CB 32.235 32.235 32.556 -0.321 RESID 34 (R): N 123.301 123.301 119.093 4.208 RESID 34 (R): HA 4.740 4.740 4.718 0.022 RESID 34 (R): CA 53.276 53.276 53.210 0.066 RESID 34 (R): CB 32.121 32.121 29.032 3.089 RESID 34 (R): H 8.454 8.454 8.510 -0.056 RESID 35 (P): HA 4.337 4.337 4.447 -0.110 RESID 35 (P): C 177.915 177.915 177.194 0.721 RESID 35 (P): CA 63.486 63.486 63.328 0.158 RESID 35 (P): CB 31.830 31.830 30.236 1.594 RESID 36 (G): N 110.579 110.579 112.785 -2.206 RESID 36 (G): C 174.396 174.396 174.385 0.011 RESID 36 (G): CA 45.990 45.990 44.793 1.197 RESID 36 (G): H 8.818 8.818 8.345 0.473 RESID 37 (C): N 118.222 118.222 120.078 -1.856 RESID 37 (C): HA 4.696 4.696 4.668 0.028 RESID 37 (C): C 174.123 174.123 174.941 -0.818 RESID 37 (C): CA 58.205 58.205 59.291 -1.087 RESID 37 (C): CB 27.965 27.965 28.538 -0.573 RESID 37 (C): H 7.714 7.714 7.911 -0.197 RESID 38 (Q): N 123.427 123.427 123.864 -0.437 RESID 38 (Q): HA 4.305 4.305 4.475 -0.170 RESID 38 (Q): C 176.276 176.276 176.020 0.256 RESID 38 (Q): CA 57.749 57.749 55.505 2.244 RESID 38 (Q): CB 28.685 28.685 29.934 -1.249 RESID 38 (Q): H 8.822 8.822 8.686 0.136 RESID 39 (G): N 109.239 109.239 107.388 1.851 RESID 39 (G): C 174.870 174.870 175.764 -0.894 RESID 39 (G): CA 45.151 45.151 45.614 -0.463 RESID 39 (G): H 8.804 8.804 8.554 0.250 RESID 40 (Q): N 119.686 119.686 120.300 -0.614 RESID 40 (Q): HA 3.808 3.808 4.026 -0.218 RESID 40 (Q): C 176.371 176.371 177.168 -0.797 RESID 40 (Q): CA 59.556 59.556 59.621 -0.065 RESID 40 (Q): CB 28.727 28.727 28.857 -0.130 RESID 40 (Q): H 8.393 8.393 8.328 0.065 RESID 41 (D): N 118.745 118.745 119.383 -0.638 RESID 41 (D): HA 4.423 4.423 4.349 0.074 RESID 41 (D): C 178.998 178.998 178.416 0.582 RESID 41 (D): CA 56.380 56.380 57.446 -1.066 RESID 41 (D): CB 39.338 39.338 40.345 -1.007 RESID 41 (D): H 8.378 8.378 8.519 -0.141 RESID 42 (L): N 124.709 124.709 119.752 4.957 RESID 42 (L): HA 3.943 3.943 3.974 -0.031 RESID 42 (L): C 177.927 177.927 179.015 -1.088 RESID 42 (L): CA 57.422 57.422 57.398 0.024 RESID 42 (L): CB 41.248 41.248 41.982 -0.734 RESID 42 (L): H 8.112 8.112 7.621 0.491 RESID 43 (L): N 118.567 118.567 119.458 -0.891 RESID 43 (L): HA 4.106 4.106 3.640 0.466 RESID 43 (L): C 178.079 178.079 178.430 -0.351 RESID 43 (L): CA 57.399 57.399 57.111 0.288 RESID 43 (L): CB 40.594 40.594 41.544 -0.950 RESID 43 (L): H 8.000 8.000 7.758 0.242 RESID 44 (H): N 118.301 118.301 117.686 0.615 RESID 44 (H): HA 3.696 3.696 3.940 -0.244 RESID 44 (H): C 175.892 175.892 176.865 -0.973 RESID 44 (H): CA 61.411 61.411 58.727 2.684 RESID 44 (H): CB 29.643 29.643 30.197 -0.554 RESID 44 (H): H 8.680 8.680 8.414 0.266 RESID 45 (A): N 119.693 119.693 120.859 -1.166 RESID 45 (A): HA 3.833 3.833 4.093 -0.260 RESID 45 (A): C 179.114 179.114 178.867 0.247 RESID 45 (A): CA 55.773 55.773 54.460 1.313 RESID 45 (A): CB 17.386 17.386 18.798 -1.412 RESID 45 (A): H 7.446 7.446 8.227 -0.781 RESID 46 (M): N 116.005 116.005 116.015 -0.010 RESID 46 (M): HA 3.775 3.775 3.776 -0.001 RESID 46 (M): C 177.728 177.728 177.022 0.706 RESID 46 (M): CA 60.106 60.106 57.419 2.687 RESID 46 (M): CB 33.824 33.824 32.030 1.794 RESID 46 (M): H 7.864 7.864 7.249 0.615 RESID 47 (V): N 121.171 121.171 120.358 0.813 RESID 47 (V): HA 3.244 3.244 3.602 -0.358 RESID 47 (V): C 177.376 177.376 177.109 0.267 RESID 47 (V): CA 67.275 67.275 64.468 2.807 RESID 47 (V): CB 31.207 31.207 31.766 -0.559 RESID 47 (V): H 8.403 8.403 7.629 0.774 RESID 48 (L): N 117.798 117.798 120.053 -2.255 RESID 48 (L): HA 3.748 3.748 3.776 -0.028 RESID 48 (L): C 179.538 179.538 179.072 0.466 RESID 48 (L): CA 58.339 58.339 57.995 0.344 RESID 48 (L): CB 41.153 41.153 40.519 0.634 RESID 48 (L): H 7.823 7.823 7.814 0.009 RESID 49 (L): N 118.085 118.085 118.556 -0.471 RESID 49 (L): HA 3.819 3.819 3.921 -0.102 RESID 49 (L): C 181.440 181.440 179.012 2.428 RESID 49 (L): CA 58.306 58.306 57.854 0.452 RESID 49 (L): CB 41.133 41.133 41.286 -0.153 RESID 49 (L): H 7.844 7.844 7.535 0.309 RESID 50 (K): N 120.240 120.240 116.034 4.206 RESID 50 (K): HA 4.165 4.165 4.105 0.060 RESID 50 (K): C 178.310 178.310 178.116 0.194 RESID 50 (K): CA 56.179 56.179 58.629 -2.450 RESID 50 (K): CB 31.135 31.135 31.852 -0.717 RESID 50 (K): H 8.125 8.125 8.075 0.050 RESID 51 (L): N 120.032 120.032 115.039 4.993 RESID 51 (L): HA 4.311 4.311 4.394 -0.083 RESID 51 (L): C 177.207 177.207 178.344 -1.137 RESID 51 (L): CA 55.371 55.371 55.519 -0.148 RESID 51 (L): CB 43.630 43.630 42.879 0.751 RESID 51 (L): H 8.025 8.025 7.629 0.396 RESID 52 (G): N 108.071 108.071 105.397 2.674 RESID 52 (G): C 175.160 175.160 173.747 1.413 RESID 52 (G): CA 45.674 45.674 44.578 1.096 RESID 52 (G): H 7.900 7.900 8.181 -0.281 RESID 53 (Q): N 122.790 122.790 118.710 4.080 RESID 53 (Q): HA 4.612 4.612 4.702 -0.090 RESID 53 (Q): C 175.887 175.887 175.478 0.409 RESID 53 (Q): CA 54.062 54.062 54.270 -0.208 RESID 53 (Q): CB 26.062 26.062 28.065 -2.003 RESID 53 (Q): H 8.073 8.073 7.728 0.345 RESID 54 (E): N 120.601 120.601 123.377 -2.776 RESID 54 (E): HA 3.725 3.725 4.065 -0.340 RESID 54 (E): C 178.242 178.242 176.947 1.295 RESID 54 (E): CA 60.753 60.753 58.796 1.957 RESID 54 (E): CB 30.072 30.072 29.300 0.772 RESID 54 (E): H 7.753 7.753 8.801 -1.048 RESID 55 (T): N 116.391 116.391 115.723 0.668 RESID 55 (T): HA 3.871 3.871 3.962 -0.091 RESID 55 (T): C 176.644 176.644 176.706 -0.062 RESID 55 (T): CA 67.028 67.028 66.721 0.307 RESID 55 (T): CB 68.161 68.161 68.502 -0.341 RESID 55 (T): H 8.517 8.517 8.493 0.024 RESID 56 (E): N 121.830 121.830 119.270 2.560 RESID 56 (E): HA 3.943 3.943 4.261 -0.318 RESID 56 (E): C 179.578 179.578 177.754 1.824 RESID 56 (E): CA 60.068 60.068 58.760 1.308 RESID 56 (E): CB 29.322 29.322 29.348 -0.026 RESID 56 (E): H 8.589 8.589 7.495 1.094 RESID 57 (A): N 122.430 122.430 123.725 -1.295 RESID 57 (A): HA 3.902 3.902 3.856 0.046 RESID 57 (A): C 179.389 179.389 179.829 -0.440 RESID 57 (A): CA 55.469 55.469 54.904 0.565 RESID 57 (A): CB 18.854 18.854 18.354 0.500 RESID 57 (A): H 8.625 8.625 7.598 1.027 RESID 58 (R): N 117.333 117.333 117.176 0.157 RESID 58 (R): HA 3.838 3.838 3.950 -0.112 RESID 58 (R): C 179.304 179.304 178.780 0.524 RESID 58 (R): CA 60.822 60.822 59.537 1.285 RESID 58 (R): CB 30.058 30.058 29.989 0.069 RESID 58 (R): H 8.465 8.465 8.287 0.178 RESID 59 (I): N 121.120 121.120 120.224 0.896 RESID 59 (I): HA 3.761 3.761 3.649 0.112 RESID 59 (I): C 179.389 179.389 177.471 1.918 RESID 59 (I): CA 65.223 65.223 64.608 0.615 RESID 59 (I): CB 38.301 38.301 37.726 0.575 RESID 59 (I): H 7.746 7.746 7.994 -0.248 RESID 60 (S): N 117.548 117.548 115.895 1.653 RESID 60 (S): HA 4.252 4.252 4.074 0.178 RESID 60 (S): C 177.179 177.179 177.275 -0.096 RESID 60 (S): CA 62.616 62.616 61.494 1.122 RESID 60 (S): CB 62.765 62.765 62.797 -0.032 RESID 60 (S): H 8.008 8.008 7.858 0.150 RESID 61 (L): N 120.438 120.438 122.903 -2.465 RESID 61 (L): HA 3.933 3.933 3.950 -0.017 RESID 61 (L): C 180.019 180.019 179.056 0.963 RESID 61 (L): CA 57.927 57.927 57.754 0.173 RESID 61 (L): CB 41.239 41.239 41.706 -0.467 RESID 61 (L): H 8.687 8.687 8.110 0.577 RESID 62 (E): N 123.559 123.559 118.684 4.875 RESID 62 (E): HA 4.077 4.077 4.025 0.052 RESID 62 (E): C 179.190 179.190 177.017 2.173 RESID 62 (E): CA 59.308 59.308 57.960 1.348 RESID 62 (E): CB 28.857 28.857 29.339 -0.482 RESID 62 (E): H 8.303 8.303 8.342 -0.039 RESID 63 (A): N 120.247 120.247 120.774 -0.527 RESID 63 (A): HA 4.258 4.258 4.363 -0.105 RESID 63 (A): C 178.930 178.930 177.313 1.617 RESID 63 (A): CA 54.035 54.035 52.562 1.474 RESID 63 (A): CB 17.903 17.903 18.833 -0.930 RESID 63 (A): H 7.264 7.264 7.666 -0.402 RESID 64 (L): N 117.882 117.882 117.581 0.301 RESID 64 (L): HA 4.501 4.501 4.591 -0.090 RESID 64 (L): C 177.475 177.475 176.984 0.491 RESID 64 (L): CA 53.929 53.929 53.992 -0.063 RESID 64 (L): CB 42.710 42.710 41.880 0.830 RESID 64 (L): H 7.214 7.214 7.664 -0.450 RESID 65 (K): N 117.238 117.238 121.338 -4.100 RESID 65 (K): HA 4.016 4.016 4.161 -0.145 RESID 65 (K): C 175.742 175.742 177.821 -2.079 RESID 65 (K): CA 59.157 59.157 57.885 1.272 RESID 65 (K): CB 32.395 32.395 31.709 0.686 RESID 65 (K): H 6.972 6.972 8.720 -1.748 RESID 66 (A): N 123.105 123.105 120.423 2.682 RESID 66 (A): HA 4.198 4.198 4.275 -0.077 RESID 66 (A): C 177.322 177.322 177.827 -0.505 RESID 66 (A): CA 53.609 53.609 52.879 0.730 RESID 66 (A): CB 18.409 18.409 19.079 -0.670 RESID 66 (A): H 8.442 8.442 7.957 0.485 RESID 67 (D): N 119.782 119.782 118.343 1.439 RESID 67 (D): HA 4.700 4.700 4.722 -0.022 RESID 67 (D): C 176.206 176.206 175.302 0.904 RESID 67 (D): CA 53.116 53.116 53.877 -0.761 RESID 67 (D): CB 42.974 42.974 43.281 -0.307 RESID 67 (D): H 8.447 8.447 7.557 0.890 RESID 68 (A): N 128.893 128.893 125.599 3.294 RESID 68 (A): HA 3.867 3.867 4.321 -0.454 RESID 68 (A): C 180.524 180.524 178.738 1.786 RESID 68 (A): CA 55.476 55.476 54.219 1.257 RESID 68 (A): CB 19.226 19.226 19.483 -0.257 RESID 68 (A): H 9.029 9.029 8.695 0.334 RESID 69 (V): N 119.037 119.037 119.019 0.018 RESID 69 (V): HA 3.583 3.583 3.838 -0.255 RESID 69 (V): C 177.398 177.398 176.833 0.565 RESID 69 (V): CA 66.563 66.563 64.047 2.516 RESID 69 (V): CB 30.320 30.320 31.796 -1.476 RESID 69 (V): H 8.557 8.557 8.096 0.461 RESID 70 (A): N 123.436 123.436 122.198 1.238 RESID 70 (A): HA 3.816 3.816 4.053 -0.237 RESID 70 (A): C 180.426 180.426 179.645 0.781 RESID 70 (A): CA 55.556 55.556 55.135 0.421 RESID 70 (A): CB 19.095 19.095 18.536 0.559 RESID 70 (A): H 7.712 7.712 8.352 -0.640 RESID 71 (R): N 116.298 116.298 118.038 -1.740 RESID 71 (R): HA 3.967 3.967 4.075 -0.108 RESID 71 (R): C 178.852 178.852 178.570 0.282 RESID 71 (R): CA 60.411 60.411 58.621 1.790 RESID 71 (R): CB 30.737 30.737 29.306 1.431 RESID 71 (R): H 8.006 8.006 8.039 -0.033 RESID 72 (L): N 122.591 122.591 121.363 1.228 RESID 72 (L): HA 4.123 4.123 4.228 -0.105 RESID 72 (L): C 178.295 178.295 177.374 0.921 RESID 72 (L): CA 58.526 58.526 57.179 1.347 RESID 72 (L): CB 41.697 41.697 41.428 0.269 RESID 72 (L): H 7.542 7.542 7.846 -0.304 RESID 73 (V): N 119.763 119.763 117.798 1.965 RESID 73 (V): HA 3.763 3.763 4.270 -0.507 RESID 73 (V): C 177.988 177.988 176.946 1.042 RESID 73 (V): CA 66.594 66.594 64.828 1.766 RESID 73 (V): CB 31.293 31.293 31.168 0.125 RESID 73 (V): H 8.282 8.282 7.983 0.299 RESID 74 (A): N 121.123 121.123 122.788 -1.665 RESID 74 (A): HA 4.019 4.019 4.454 -0.435 RESID 74 (A): C 179.379 179.379 178.969 0.410 RESID 74 (A): CA 54.682 54.682 55.206 -0.525 RESID 74 (A): CB 18.052 18.052 19.120 -1.068 RESID 74 (A): H 8.389 8.389 8.410 -0.021 RESID 75 (R): N 117.746 117.746 116.613 1.133 RESID 75 (R): HA 4.388 4.388 4.476 -0.088 RESID 75 (R): C 178.501 178.501 178.523 -0.022 RESID 75 (R): CA 58.518 58.518 57.688 0.830 RESID 75 (R): CB 30.896 30.896 30.112 0.784 RESID 75 (R): H 8.060 8.060 7.857 0.203 RESID 76 (Q): N 116.893 116.893 120.801 -3.908 RESID 76 (Q): HA 3.936 3.936 4.067 -0.131 RESID 76 (Q): C 177.929 177.929 175.933 1.996 RESID 76 (Q): CA 58.122 58.122 58.528 -0.406 RESID 76 (Q): CB 28.429 28.429 29.005 -0.576 RESID 76 (Q): H 8.446 8.446 8.184 0.262 RESID 77 (W): N 115.089 115.089 118.394 -3.305 RESID 77 (W): HA 4.859 4.859 4.743 0.116 RESID 77 (W): C 175.976 175.976 178.122 -2.146 RESID 77 (W): CA 59.383 59.383 58.880 0.503 RESID 77 (W): CB 30.977 30.977 30.857 0.120 RESID 77 (W): H 8.239 8.239 7.764 0.475 RESID 78 (A): N 119.710 119.710 120.235 -0.525 RESID 78 (A): HA 4.813 4.813 4.366 0.447 RESID 78 (A): C 177.056 177.056 178.657 -1.601 RESID 78 (A): CA 51.042 51.042 53.764 -2.722 RESID 78 (A): CB 20.809 20.809 19.100 1.709 RESID 78 (A): H 7.568 7.568 7.651 -0.083 RESID 79 (G): N 107.532 107.532 106.880 0.652 RESID 79 (G): C 174.552 174.552 175.376 -0.824 RESID 79 (G): CA 46.759 46.759 45.260 1.499 RESID 79 (G): H 7.916 7.916 7.549 0.367 RESID 80 (V): N 120.012 120.012 115.957 4.055 RESID 80 (V): HA 3.936 3.936 3.966 -0.030 RESID 80 (V): C 175.293 175.293 175.375 -0.082 RESID 80 (V): CA 62.394 62.394 62.821 -0.427 RESID 80 (V): CB 32.028 32.028 32.088 -0.060 RESID 80 (V): H 7.596 7.596 8.014 -0.418 RESID 81 (D): N 126.465 126.465 119.197 7.268 RESID 81 (D): HA 4.601 4.601 4.667 -0.066 RESID 81 (D): C 175.900 175.900 176.888 -0.988 RESID 81 (D): CA 54.275 54.275 54.946 -0.671 RESID 81 (D): CB 41.197 41.197 40.719 0.478 RESID 81 (D): H 8.430 8.430 8.368 0.062 RESID 82 (S): N 115.688 115.688 116.162 -0.474 RESID 82 (S): HA 4.527 4.527 4.463 0.064 RESID 82 (S): C 174.749 174.749 174.789 -0.040 RESID 82 (S): CA 57.813 57.813 58.786 -0.973 RESID 82 (S): CB 64.274 64.274 62.058 2.216 RESID 82 (S): H 8.120 8.120 8.189 -0.069 RESID 83 (T): N 115.318 115.318 115.844 -0.526 RESID 83 (T): HA 4.313 4.313 4.049 0.264 RESID 83 (T): C 174.525 174.525 175.080 -0.555 RESID 83 (T): CA 62.125 62.125 63.447 -1.322 RESID 83 (T): CB 69.400 69.400 69.033 0.367 RESID 83 (T): H 8.296 8.296 8.255 0.041 RESID 84 (E): N 122.674 122.674 120.521 2.153 RESID 84 (E): HA 4.223 4.223 4.125 0.098 RESID 84 (E): C 175.704 175.704 175.981 -0.277 RESID 84 (E): CA 56.278 56.278 57.388 -1.110 RESID 84 (E): CB 30.509 30.509 29.996 0.513 RESID 84 (E): H 8.292 8.292 7.836 0.456 RESID 85 (D): N 123.022 123.022 121.775 1.247 RESID 85 (D): HA 4.831 4.831 4.501 0.330 RESID 85 (D): CA 52.701 52.701 53.536 -0.835 RESID 85 (D): CB 40.972 40.972 40.738 0.234 RESID 85 (D): H 8.369 8.369 8.542 -0.173 RESID 86 (P): HA 4.387 4.387 4.383 0.004 RESID 86 (P): C 176.488 176.488 176.826 -0.338 RESID 86 (P): CA 63.408 63.408 63.475 -0.067 RESID 86 (P): CB 32.010 32.010 32.306 -0.296 RESID 87 (E): N 119.923 119.923 121.602 -1.679 RESID 87 (E): HA 4.316 4.316 4.040 0.276 RESID 87 (E): C 175.945 175.945 176.097 -0.152 RESID 87 (E): CA 55.748 55.748 56.596 -0.848 RESID 87 (E): CB 31.103 31.103 29.663 1.440 RESID 87 (E): H 8.147 8.147 7.794 0.353 RESID 88 (E): N 123.715 123.715 120.353 3.362 RESID 88 (E): HA 4.524 4.524 4.389 0.135 RESID 88 (E): CA 54.394 54.394 54.103 0.291 RESID 88 (E): CB 29.796 29.796 30.296 -0.500 RESID 88 (E): H 8.535 8.535 8.563 -0.028 RESID 89 (P): HA 4.673 4.673 4.760 -0.087 RESID 89 (P): CA 61.531 61.531 61.331 0.200 RESID 89 (P): CB 31.575 31.575 31.428 0.147 RESID 90 (P): HA 4.475 4.475 4.495 -0.020 RESID 90 (P): C 178.075 178.075 176.210 1.865 RESID 90 (P): CA 64.211 64.211 64.528 -0.317 RESID 90 (P): CB 31.963 31.963 31.792 0.171 RESID 91 (D): N 117.462 117.462 116.819 0.643 RESID 91 (D): HA 5.047 5.047 5.000 0.047 RESID 91 (D): C 177.630 177.630 177.380 0.250 RESID 91 (D): CA 54.012 54.012 53.204 0.808 RESID 91 (D): CB 40.281 40.281 40.284 -0.003 RESID 91 (D): H 8.698 8.698 7.954 0.744 RESID 92 (V): N 121.506 121.506 121.227 0.279 RESID 92 (V): HA 4.002 4.002 3.841 0.161 RESID 92 (V): C 175.925 175.925 176.018 -0.093 RESID 92 (V): CA 65.261 65.261 65.744 -0.483 RESID 92 (V): CB 32.046 32.046 32.023 0.023 RESID 92 (V): H 7.871 7.871 7.502 0.369 RESID 93 (S): N 116.700 116.700 113.384 3.316 RESID 93 (S): HA 3.991 3.991 4.488 -0.497 RESID 93 (S): C 177.348 177.348 175.666 1.682 RESID 93 (S): CA 62.476 62.476 60.004 2.472 RESID 93 (S): CB 61.943 61.943 63.867 -1.924 RESID 93 (S): H 9.011 9.011 8.267 0.744 RESID 94 (W): N 127.970 127.970 124.621 3.349 RESID 94 (W): HA 4.407 4.407 4.363 0.044 RESID 94 (W): C 177.839 177.839 177.841 -0.002 RESID 94 (W): CA 58.506 58.506 60.213 -1.707 RESID 94 (W): CB 29.988 29.988 28.736 1.252 RESID 94 (W): H 7.721 7.721 8.401 -0.680 RESID 95 (A): N 122.881 122.881 120.469 2.412 RESID 95 (A): HA 3.990 3.990 4.060 -0.070 RESID 95 (A): C 180.183 180.183 179.374 0.809 RESID 95 (A): CA 55.911 55.911 55.168 0.743 RESID 95 (A): CB 18.651 18.651 18.455 0.196 RESID 95 (A): H 8.205 8.205 8.531 -0.326 RESID 96 (V): N 117.023 117.023 117.991 -0.968 RESID 96 (V): HA 3.416 3.416 3.879 -0.463 RESID 96 (V): C 177.239 177.239 177.374 -0.135 RESID 96 (V): CA 67.338 67.338 65.778 1.560 RESID 96 (V): CB 31.671 31.671 31.227 0.444 RESID 96 (V): H 8.844 8.844 8.050 0.794 RESID 97 (A): N 122.999 122.999 122.715 0.284 RESID 97 (A): HA 3.727 3.727 4.051 -0.324 RESID 97 (A): C 178.285 178.285 179.077 -0.792 RESID 97 (A): CA 55.999 55.999 54.271 1.728 RESID 97 (A): CB 14.195 14.195 18.530 -4.335 RESID 97 (A): H 7.568 7.568 8.155 -0.587 RESID 98 (R): N 116.176 116.176 118.489 -2.313 RESID 98 (R): HA 4.066 4.066 4.408 -0.342 RESID 98 (R): C 180.142 180.142 178.993 1.149 RESID 98 (R): CA 60.281 60.281 58.673 1.608 RESID 98 (R): CB 30.211 30.211 30.547 -0.336 RESID 98 (R): H 7.847 7.847 8.238 -0.391 RESID 99 (L): N 119.745 119.745 122.367 -2.622 RESID 99 (L): HA 4.033 4.033 4.246 -0.213 RESID 99 (L): C 178.949 178.949 178.284 0.665 RESID 99 (L): CA 58.336 58.336 57.996 0.340 RESID 99 (L): CB 41.822 41.822 41.968 -0.146 RESID 99 (L): H 8.458 8.458 8.617 -0.159 RESID 100 (Y): N 117.730 117.730 118.044 -0.314 RESID 100 (Y): HA 3.868 3.868 4.182 -0.314 RESID 100 (Y): C 178.607 178.607 177.587 1.020 RESID 100 (Y): CA 63.505 63.505 61.758 1.747 RESID 100 (Y): CB 38.070 38.070 37.892 0.178 RESID 100 (Y): H 8.941 8.941 7.945 0.996 RESID 101 (H): N 119.797 119.797 117.852 1.945 RESID 101 (H): HA 4.523 4.523 4.399 0.124 RESID 101 (H): C 176.559 176.559 176.126 0.433 RESID 101 (H): CA 61.166 61.166 58.789 2.377 RESID 101 (H): CB 31.451 31.451 29.342 2.109 RESID 101 (H): H 8.610 8.610 7.972 0.638 RESID 102 (L): N 118.531 118.531 116.646 1.885 RESID 102 (L): HA 3.805 3.805 4.117 -0.312 RESID 102 (L): C 179.429 179.429 178.468 0.961 RESID 102 (L): CA 57.882 57.882 56.034 1.848 RESID 102 (L): CB 42.020 42.020 42.049 -0.029 RESID 102 (L): H 7.335 7.335 7.504 -0.169 RESID 103 (L): N 117.525 117.525 120.774 -3.249 RESID 103 (L): HA 3.739 3.739 4.260 -0.521 RESID 103 (L): C 178.774 178.774 177.941 0.833 RESID 103 (L): CA 58.110 58.110 57.106 1.004 RESID 103 (L): CB 42.030 42.030 40.917 1.113 RESID 103 (L): H 8.465 8.465 7.703 0.762 RESID 104 (A): N 122.967 122.967 118.954 4.013 RESID 104 (A): HA 4.440 4.440 4.528 -0.088 RESID 104 (A): C 182.971 182.971 177.733 5.238 RESID 104 (A): CA 54.971 54.971 52.952 2.019 RESID 104 (A): CB 17.514 17.514 18.647 -1.133 RESID 104 (A): H 8.590 8.590 7.651 0.939 RESID 105 (E): N 122.966 122.966 116.701 6.265 RESID 105 (E): HA 4.002 4.002 4.310 -0.308 RESID 105 (E): C 178.604 178.604 177.355 1.249 RESID 105 (E): CA 59.395 59.395 57.054 2.341 RESID 105 (E): CB 29.794 29.794 30.209 -0.415 RESID 105 (E): H 8.438 8.438 7.670 0.768 RESID 106 (E): N 115.233 115.233 116.076 -0.843 RESID 106 (E): HA 4.405 4.405 4.492 -0.087 RESID 106 (E): C 174.792 174.792 176.551 -1.759 RESID 106 (E): CA 55.097 55.097 55.712 -0.615 RESID 106 (E): CB 28.976 28.976 30.819 -1.843 RESID 106 (E): H 7.407 7.407 7.501 -0.094 RESID 107 (K): N 113.470 113.470 115.370 -1.900 RESID 107 (K): HA 4.061 4.061 4.071 -0.010 RESID 107 (K): C 176.354 176.354 176.171 0.183 RESID 107 (K): CA 57.158 57.158 56.413 0.745 RESID 107 (K): CB 28.274 28.274 29.633 -1.359 RESID 107 (K): H 8.007 8.007 7.841 0.166 RESID 108 (L): N 116.464 116.464 116.655 -0.191 RESID 108 (L): HA 4.365 4.365 4.312 0.053 RESID 108 (L): C 175.618 175.618 176.689 -1.071 RESID 108 (L): CA 55.105 55.105 55.967 -0.862 RESID 108 (L): CB 42.410 42.410 43.294 -0.884 RESID 108 (L): H 8.486 8.486 8.536 -0.050 RESID 109 (C): N 112.678 112.678 115.200 -2.522 RESID 109 (C): HA 4.996 4.996 4.990 0.006 RESID 109 (C): CA 54.523 54.523 54.968 -0.445 RESID 109 (C): CB 28.860 28.860 29.876 -1.016 RESID 109 (C): H 7.456 7.456 7.448 0.008 RESID 110 (P): HA 4.560 4.560 4.444 0.116 RESID 110 (P): C 177.619 177.619 177.641 -0.022 RESID 110 (P): CA 62.725 62.725 62.996 -0.271 RESID 110 (P): CB 32.413 32.413 32.464 -0.051 RESID 111 (A): N 126.794 126.794 126.348 0.446 RESID 111 (A): HA 3.971 3.971 3.945 0.026 RESID 111 (A): C 179.200 179.200 179.812 -0.612 RESID 111 (A): CA 55.301 55.301 55.025 0.276 RESID 111 (A): CB 17.909 17.909 18.323 -0.414 RESID 111 (A): H 8.966 8.966 8.769 0.197 RESID 112 (S): N 111.548 111.548 114.789 -3.241 RESID 112 (S): HA 4.265 4.265 4.182 0.083 RESID 112 (S): C 176.764 176.764 176.962 -0.198 RESID 112 (S): CA 60.887 60.887 62.011 -1.124 RESID 112 (S): CB 61.877 61.877 62.843 -0.966 RESID 112 (S): H 8.382 8.382 8.225 0.157 RESID 113 (L): N 120.782 120.782 120.551 0.231 RESID 113 (L): HA 4.196 4.196 4.043 0.153 RESID 113 (L): C 179.317 179.317 178.440 0.877 RESID 113 (L): CA 57.368 57.368 57.527 -0.159 RESID 113 (L): CB 42.376 42.376 41.490 0.886 RESID 113 (L): H 7.447 7.447 8.636 -1.189 RESID 114 (R): N 119.705 119.705 119.951 -0.246 RESID 114 (R): HA 4.075 4.075 3.966 0.109 RESID 114 (R): C 177.762 177.762 178.140 -0.378 RESID 114 (R): CA 59.708 59.708 59.376 0.332 RESID 114 (R): CB 27.948 27.948 30.060 -2.112 RESID 114 (R): H 7.196 7.196 7.612 -0.416 RESID 115 (D): N 121.346 121.346 119.288 2.058 RESID 115 (D): HA 4.833 4.833 4.952 -0.119 RESID 115 (D): C 178.631 178.631 178.470 0.161 RESID 115 (D): CA 58.149 58.149 57.008 1.141 RESID 115 (D): CB 39.862 39.862 40.069 -0.207 RESID 115 (D): H 7.857 7.857 8.045 -0.188 RESID 116 (V): N 118.999 118.999 120.546 -1.547 RESID 116 (V): HA 3.805 3.805 3.807 -0.002 RESID 116 (V): C 178.229 178.229 178.126 0.103 RESID 116 (V): CA 66.186 66.186 66.374 -0.188 RESID 116 (V): CB 32.101 32.101 31.533 0.568 RESID 116 (V): H 8.106 8.106 8.266 -0.160 RESID 117 (A): N 121.897 121.897 121.342 0.555 RESID 117 (A): HA 3.823 3.823 3.982 -0.159 RESID 117 (A): C 181.836 181.836 179.077 2.759 RESID 117 (A): CA 55.590 55.590 54.520 1.070 RESID 117 (A): CB 18.080 18.080 18.221 -0.141 RESID 117 (A): H 8.166 8.166 8.035 0.131 RESID 118 (Y): N 119.200 119.200 118.389 0.811 RESID 118 (Y): HA 3.993 3.993 4.107 -0.114 RESID 118 (Y): C 178.365 178.365 178.423 -0.058 RESID 118 (Y): CA 65.149 65.149 60.165 4.984 RESID 118 (Y): CB 38.308 38.308 38.081 0.227 RESID 118 (Y): H 8.753 8.753 7.447 1.306 RESID 119 (Q): N 120.500 120.500 118.722 1.778 RESID 119 (Q): HA 3.979 3.979 3.838 0.141 RESID 119 (Q): C 179.265 179.265 178.344 0.921 RESID 119 (Q): CA 60.011 60.011 59.625 0.386 RESID 119 (Q): CB 28.352 28.352 28.474 -0.123 RESID 119 (Q): H 8.767 8.767 9.005 -0.238 RESID 120 (E): N 119.710 119.710 117.024 2.686 RESID 120 (E): HA 4.239 4.239 4.078 0.161 RESID 120 (E): C 179.361 179.361 177.968 1.393 RESID 120 (E): CA 58.524 58.524 58.791 -0.267 RESID 120 (E): CB 29.108 29.108 29.490 -0.382 RESID 120 (E): H 8.468 8.468 7.938 0.530 RESID 121 (A): N 124.916 124.916 120.055 4.861 RESID 121 (A): HA 4.270 4.270 4.350 -0.080 RESID 121 (A): C 178.468 178.468 178.631 -0.163 RESID 121 (A): CA 54.939 54.939 53.887 1.052 RESID 121 (A): CB 16.919 16.919 19.247 -2.328 RESID 121 (A): H 7.858 7.858 8.010 -0.152 RESID 122 (V): N 119.263 119.263 120.224 -0.961 RESID 122 (V): HA 3.269 3.269 3.716 -0.447 RESID 122 (V): C 178.487 178.487 177.303 1.184 RESID 122 (V): CA 67.130 67.130 65.475 1.655 RESID 122 (V): CB 31.467 31.467 31.687 -0.220 RESID 122 (V): H 8.480 8.480 8.156 0.324 RESID 123 (R): N 121.580 121.580 119.880 1.700 RESID 123 (R): HA 3.949 3.949 4.291 -0.342 RESID 123 (R): C 179.253 179.253 178.014 1.239 RESID 123 (R): CA 60.050 60.050 59.066 0.983 RESID 123 (R): CB 30.044 30.044 29.170 0.874 RESID 123 (R): H 8.315 8.315 8.739 -0.424 RESID 124 (T): N 117.270 117.270 116.074 1.196 RESID 124 (T): HA 3.842 3.842 4.149 -0.307 RESID 124 (T): C 177.007 177.007 176.099 0.908 RESID 124 (T): CA 67.265 67.265 66.374 0.891 RESID 124 (T): CB 68.514 68.514 68.574 -0.060 RESID 124 (T): H 8.245 8.245 7.637 0.608 RESID 125 (L): N 122.795 122.795 120.616 2.179 RESID 125 (L): HA 3.963 3.963 4.092 -0.129 RESID 125 (L): C 179.697 179.697 178.658 1.039 RESID 125 (L): CA 61.502 61.502 57.971 3.531 RESID 125 (L): CB 41.388 41.388 41.539 -0.151 RESID 125 (L): H 8.559 8.559 7.555 1.004 RESID 126 (S): N 114.738 114.738 115.063 -0.325 RESID 126 (S): HA 4.279 4.279 4.158 0.121 RESID 126 (S): C 178.291 178.291 176.338 1.953 RESID 126 (S): CA 61.747 61.747 61.188 0.559 RESID 126 (S): CB 62.745 62.745 62.889 -0.144 RESID 126 (S): H 8.730 8.730 7.627 1.103 RESID 127 (S): N 117.148 117.148 117.702 -0.554 RESID 127 (S): HA 4.319 4.319 4.264 0.055 RESID 127 (S): C 174.474 174.474 175.874 -1.400 RESID 127 (S): CA 61.392 61.392 61.019 0.373 RESID 127 (S): CB 63.190 63.190 63.477 -0.287 RESID 127 (S): H 8.018 8.018 8.245 -0.227 RESID 128 (R): N 116.741 116.741 117.702 -0.961 RESID 128 (R): HA 4.769 4.769 4.410 0.359 RESID 128 (R): C 174.919 174.919 175.562 -0.643 RESID 128 (R): CA 54.534 54.534 55.939 -1.405 RESID 128 (R): CB 30.715 30.715 30.557 0.158 RESID 128 (R): H 7.086 7.086 7.755 -0.669 RESID 129 (D): N 120.967 120.967 119.126 1.841 RESID 129 (D): HA 4.338 4.338 4.373 -0.035 RESID 129 (D): C 175.052 175.052 175.614 -0.562 RESID 129 (D): CA 55.105 55.105 55.255 -0.150 RESID 129 (D): CB 39.381 39.381 39.484 -0.103 RESID 129 (D): H 8.020 8.020 7.427 0.593 RESID 130 (D): N 117.331 117.331 118.269 -0.938 RESID 130 (D): HA 4.494 4.494 4.439 0.055 RESID 130 (D): C 178.975 178.975 177.309 1.666 RESID 130 (D): CA 55.234 55.234 53.632 1.602 RESID 130 (D): CB 45.115 45.115 41.778 3.337 RESID 130 (D): H 7.825 7.825 8.153 -0.328 RESID 131 (H): N 127.457 127.457 116.368 11.089 RESID 131 (H): HA 4.625 4.625 4.607 0.018 RESID 131 (H): C 176.258 176.258 175.012 1.246 RESID 131 (H): CA 58.290 58.290 56.713 1.577 RESID 131 (H): CB 29.040 29.040 29.873 -0.833 RESID 131 (H): H 9.221 9.221 8.002 1.219 RESID 132 (R): N 120.735 120.735 118.389 2.346 RESID 132 (R): HA 4.618 4.618 4.720 -0.102 RESID 132 (R): C 175.687 175.687 176.374 -0.687 RESID 132 (R): CA 55.707 55.707 55.586 0.121 RESID 132 (R): CB 29.267 29.267 30.164 -0.897 RESID 132 (R): H 9.479 9.479 8.119 1.360 RESID 133 (L): N 120.131 120.131 122.638 -2.507 RESID 133 (L): HA 3.675 3.675 4.030 -0.355 RESID 133 (L): C 177.272 177.272 178.152 -0.880 RESID 133 (L): CA 58.704 58.704 58.539 0.165 RESID 133 (L): CB 42.026 42.026 41.369 0.657 RESID 133 (L): H 7.660 7.660 7.417 0.243 RESID 134 (G): N 105.830 105.830 104.963 0.867 RESID 134 (G): C 176.033 176.033 175.907 0.126 RESID 134 (G): CA 47.300 47.300 47.302 -0.002 RESID 134 (G): H 8.645 8.645 8.683 -0.038 RESID 135 (E): N 123.418 123.418 119.504 3.914 RESID 135 (E): HA 4.162 4.162 4.180 -0.018 RESID 135 (E): C 179.586 179.586 177.594 1.992 RESID 135 (E): CA 59.062 59.062 58.353 0.709 RESID 135 (E): CB 29.711 29.711 29.505 0.206 RESID 135 (E): H 7.631 7.631 8.194 -0.563 RESID 136 (L): N 122.139 122.139 119.814 2.325 RESID 136 (L): HA 3.695 3.695 4.282 -0.587 RESID 136 (L): C 177.748 177.748 178.204 -0.456 RESID 136 (L): CA 57.835 57.835 56.961 0.874 RESID 136 (L): CB 39.188 39.188 41.993 -2.805 RESID 136 (L): H 7.799 7.799 7.890 -0.091 RESID 137 (Q): N 118.421 118.421 117.272 1.149 RESID 137 (Q): HA 3.669 3.669 3.767 -0.098 RESID 137 (Q): C 178.731 178.731 177.922 0.809 RESID 137 (Q): CA 60.022 60.022 57.984 2.038 RESID 137 (Q): CB 28.433 28.433 27.537 0.896 RESID 137 (Q): H 9.050 9.050 8.107 0.943 RESID 138 (D): N 119.712 119.712 117.179 2.533 RESID 138 (D): HA 4.324 4.324 4.581 -0.257 RESID 138 (D): C 177.749 177.749 176.702 1.047 RESID 138 (D): CA 57.530 57.530 54.495 3.035 RESID 138 (D): CB 40.716 40.716 41.167 -0.451 RESID 138 (D): H 7.968 7.968 7.710 0.258 RESID 139 (E): N 122.678 122.678 121.287 1.391 RESID 139 (E): HA 3.955 3.955 4.338 -0.383 RESID 139 (E): C 177.616 177.616 177.684 -0.068 RESID 139 (E): CA 59.675 59.675 58.270 1.405 RESID 139 (E): CB 31.055 31.055 30.747 0.308 RESID 139 (E): H 7.933 7.933 8.019 -0.086 RESID 140 (A): N 120.408 120.408 121.137 -0.729 RESID 140 (A): HA 2.521 2.521 2.560 -0.039 RESID 140 (A): C 179.032 179.032 178.284 0.748 RESID 140 (A): CA 54.548 54.548 53.956 0.592 RESID 140 (A): CB 18.714 18.714 17.648 1.065 RESID 140 (A): H 8.873 8.873 8.307 0.566 RESID 141 (R): N 117.305 117.305 116.953 0.352 RESID 141 (R): HA 3.742 3.742 4.067 -0.325 RESID 141 (R): C 179.049 179.049 178.602 0.447 RESID 141 (R): CA 59.292 59.292 58.419 0.873 RESID 141 (R): CB 29.943 29.943 30.252 -0.309 RESID 141 (R): H 8.019 8.019 8.032 -0.013 RESID 142 (N): N 116.961 116.961 117.006 -0.045 RESID 142 (N): HA 4.336 4.336 4.431 -0.095 RESID 142 (N): C 177.219 177.219 176.497 0.722 RESID 142 (N): CA 56.168 56.168 55.728 0.440 RESID 142 (N): CB 39.222 39.222 38.418 0.804 RESID 142 (N): H 7.723 7.723 7.825 -0.102 RESID 143 (R): N 116.318 116.318 118.202 -1.884 RESID 143 (R): HA 4.001 4.001 4.348 -0.347 RESID 143 (R): C 177.773 177.773 177.868 -0.095 RESID 143 (R): CA 57.554 57.554 57.119 0.435 RESID 143 (R): CB 31.080 31.080 30.518 0.562 RESID 143 (R): H 8.141 8.141 7.635 0.506 RESID 144 (C): N 112.833 112.833 116.731 -3.898 RESID 144 (C): HA 4.313 4.313 4.362 -0.049 RESID 144 (C): C 175.801 175.801 175.385 0.416 RESID 144 (C): CA 59.159 59.159 61.841 -2.682 RESID 144 (C): CB 28.555 28.555 28.414 0.141 RESID 144 (C): H 8.025 8.025 8.046 -0.021 RESID 145 (G): N 107.562 107.562 108.385 -0.823 RESID 145 (G): C 174.284 174.284 173.354 0.930 RESID 145 (G): CA 46.023 46.023 45.014 1.010 RESID 145 (G): H 7.594 7.594 7.782 -0.188 RESID 146 (W): N 117.830 117.830 121.285 -3.455 RESID 146 (W): HA 4.716 4.716 5.009 -0.293 RESID 146 (W): C 175.221 175.221 174.431 0.790 RESID 146 (W): CA 55.637 55.637 54.872 0.765 RESID 146 (W): CB 29.723 29.723 29.731 -0.008 RESID 146 (W): H 7.402 7.402 7.675 -0.273 RESID 147 (D): N 119.226 119.226 121.627 -2.401 RESID 147 (D): HA 4.523 4.523 4.720 -0.197 RESID 147 (D): C 175.947 175.947 175.690 0.257 RESID 147 (D): CA 54.157 54.157 53.474 0.683 RESID 147 (D): CB 40.484 40.484 39.558 0.926 RESID 147 (D): H 8.595 8.595 8.425 0.170 RESID 148 (I): N 121.747 121.747 119.621 2.126 RESID 148 (I): HA 3.683 3.683 3.445 0.238 RESID 148 (I): C 175.837 175.837 175.604 0.233 RESID 148 (I): CA 61.348 61.348 61.841 -0.493 RESID 148 (I): CB 38.323 38.323 36.774 1.549 RESID 148 (I): H 7.697 7.697 6.996 0.701 RESID 149 (A): N 125.370 125.370 119.380 5.990 RESID 149 (A): HA 4.274 4.274 4.150 0.124 RESID 149 (A): C 177.665 177.665 177.898 -0.233 RESID 149 (A): CA 52.402 52.402 52.837 -0.435 RESID 149 (A): CB 19.439 19.439 18.982 0.457 RESID 149 (A): H 8.122 8.122 7.750 0.372 RESID 150 (G): N 107.255 107.255 104.755 2.500 RESID 150 (G): C 173.228 173.228 173.565 -0.337 RESID 150 (G): CA 44.969 44.969 44.791 0.179 RESID 150 (G): H 7.981 7.981 7.550 0.431 RESID 151 (D): N 121.130 121.130 120.969 0.161 RESID 151 (D): HA 4.789 4.789 4.624 0.165 RESID 151 (D): CA 52.113 52.113 52.886 -0.773 RESID 151 (D): CB 41.415 41.415 41.184 0.230 RESID 151 (D): H 8.130 8.130 7.853 0.277 RESID 152 (P): HA 4.353 4.353 4.406 -0.053 RESID 152 (P): C 177.633 177.633 176.849 0.784 RESID 152 (P): CA 63.980 63.980 63.014 0.966 RESID 152 (P): CB 31.921 31.921 32.795 -0.875 RESID 153 (G): N 108.092 108.092 108.028 0.064 RESID 153 (G): C 174.336 174.336 175.210 -0.874 RESID 153 (G): CA 45.403 45.403 45.013 0.390 RESID 153 (G): H 8.498 8.498 8.039 0.459 RESID 154 (S): N 115.423 115.423 119.955 -4.532 RESID 154 (S): HA 4.420 4.420 4.622 -0.202 RESID 154 (S): C 174.223 174.223 173.579 0.644 RESID 154 (S): CA 58.449 58.449 59.478 -1.029 RESID 154 (S): CB 63.971 63.971 61.759 2.212 RESID 154 (S): H 7.939 7.939 8.171 -0.232 RESID 155 (I): N 122.386 122.386 122.329 0.057 RESID 155 (I): HA 4.156 4.156 4.488 -0.332 RESID 155 (I): C 175.269 175.269 175.541 -0.272 RESID 155 (I): CA 61.377 61.377 60.007 1.370 RESID 155 (I): CB 38.498 38.498 41.718 -3.220 RESID 155 (I): H 7.971 7.971 8.073 -0.102 N HA C CA CB H RESID 2 (A): 2.533 0.080 -0.512 -1.713 -0.197 0.107 RESID 3 (C): 4.034 -0.268 0.732 1.986 0.009 0.528 RESID 4 (T): 1.786 0.005 0.358 -0.555 -0.250 0.620 RESID 5 (G): -1.567 ----- ----- -1.496 ----- -0.187 RESID 6 (P): ----- -0.345 0.136 0.624 -2.053 ----- RESID 7 (S): 5.468 -0.006 -1.888 0.660 0.065 0.291 RESID 8 (L): -1.331 -0.206 ----- -0.129 -1.527 0.966 RESID 9 (P): ----- -0.426 1.150 0.820 -0.426 ----- RESID 10 (S): -1.185 0.038 -0.152 0.672 -0.101 -0.459 RESID 11 (A): 3.744 -0.224 -0.489 0.571 -0.646 0.545 RESID 12 (F): -2.435 -0.179 0.973 1.032 -0.413 -0.562 RESID 13 (D): -0.303 -0.138 1.485 -0.020 -0.797 -0.267 RESID 14 (I): 4.568 -0.138 0.946 1.376 -0.579 0.407 RESID 15 (L): -3.637 -0.032 -0.240 -0.593 0.372 -0.173 RESID 16 (G): -0.573 ----- 0.905 1.046 ----- 0.342 RESID 17 (A): -0.090 -0.271 0.933 0.596 0.129 0.187 RESID 18 (A): -1.039 -0.295 1.598 1.436 -1.932 -0.157 RESID 19 (G): -1.808 ----- -0.308 -1.273 ----- 0.102 RESID 20 (Q): -2.590 -0.025 0.168 0.662 0.468 -0.136 RESID 21 (D): 0.370 -0.076 1.235 0.473 0.061 0.032 RESID 22 (K): 2.176 0.084 0.230 -1.451 -1.062 0.109 RESID 23 (L): -0.761 -0.056 -0.126 0.646 0.328 0.255 RESID 24 (L): 0.597 0.144 0.455 0.349 1.530 1.172 RESID 25 (Y): 0.168 0.210 0.169 -0.146 -0.352 -0.935 RESID 26 (L): 2.524 0.819 -0.954 0.113 1.140 1.060 RESID 27 (K): 0.740 -0.143 -2.060 0.683 0.218 0.402 RESID 28 (H): -1.741 -0.011 1.265 0.100 0.557 -0.964 RESID 29 (K): 1.677 -0.419 0.340 0.949 0.177 0.628 RESID 30 (L): -4.644 0.279 -2.248 -0.986 0.748 0.087 RESID 31 (K): -1.049 -0.277 -1.080 -1.755 -0.028 -0.608 RESID 32 (T): 0.891 -0.181 ----- 0.628 -0.301 -0.167 RESID 33 (P): ----- -0.440 0.845 0.875 -0.321 ----- RESID 34 (R): 4.208 0.022 ----- 0.066 3.089 -0.056 RESID 35 (P): ----- -0.110 0.721 0.158 1.594 ----- RESID 36 (G): -2.206 ----- 0.011 1.197 ----- 0.473 RESID 37 (C): -1.856 0.028 -0.818 -1.087 -0.573 -0.197 RESID 38 (Q): -0.437 -0.170 0.256 2.244 -1.249 0.136 RESID 39 (G): 1.851 ----- -0.894 -0.463 ----- 0.250 RESID 40 (Q): -0.614 -0.218 -0.797 -0.065 -0.130 0.065 RESID 41 (D): -0.638 0.074 0.582 -1.066 -1.007 -0.141 RESID 42 (L): 4.957 -0.031 -1.088 0.024 -0.734 0.491 RESID 43 (L): -0.891 0.466 -0.351 0.288 -0.950 0.242 RESID 44 (H): 0.615 -0.244 -0.973 2.684 -0.554 0.266 RESID 45 (A): -1.166 -0.260 0.247 1.313 -1.412 -0.781 RESID 46 (M): -0.010 -0.001 0.706 2.687 1.794 0.615 RESID 47 (V): 0.813 -0.358 0.267 2.807 -0.559 0.774 RESID 48 (L): -2.255 -0.028 0.466 0.344 0.634 0.009 RESID 49 (L): -0.471 -0.102 2.428 0.452 -0.153 0.309 RESID 50 (K): 4.206 0.060 0.194 -2.450 -0.717 0.050 RESID 51 (L): 4.993 -0.083 -1.137 -0.148 0.751 0.396 RESID 52 (G): 2.674 ----- 1.413 1.096 ----- -0.281 RESID 53 (Q): 4.080 -0.090 0.409 -0.208 -2.003 0.345 RESID 54 (E): -2.776 -0.340 1.295 1.957 0.772 -1.048 RESID 55 (T): 0.668 -0.091 -0.062 0.307 -0.341 0.024 RESID 56 (E): 2.560 -0.318 1.824 1.308 -0.026 1.094 RESID 57 (A): -1.295 0.046 -0.440 0.565 0.500 1.027 RESID 58 (R): 0.157 -0.112 0.524 1.285 0.069 0.178 RESID 59 (I): 0.896 0.112 1.918 0.615 0.575 -0.248 RESID 60 (S): 1.653 0.178 -0.096 1.122 -0.032 0.150 RESID 61 (L): -2.465 -0.017 0.963 0.173 -0.467 0.577 RESID 62 (E): 4.875 0.052 2.173 1.348 -0.482 -0.039 RESID 63 (A): -0.527 -0.105 1.617 1.474 -0.930 -0.402 RESID 64 (L): 0.301 -0.090 0.491 -0.063 0.830 -0.450 RESID 65 (K): -4.100 -0.145 -2.079 1.272 0.686 -1.748 RESID 66 (A): 2.682 -0.077 -0.505 0.730 -0.670 0.485 RESID 67 (D): 1.439 -0.022 0.904 -0.761 -0.307 0.890 RESID 68 (A): 3.294 -0.454 1.786 1.257 -0.257 0.334 RESID 69 (V): 0.018 -0.255 0.565 2.516 -1.476 0.461 RESID 70 (A): 1.238 -0.237 0.781 0.421 0.559 -0.640 RESID 71 (R): -1.740 -0.108 0.282 1.790 1.431 -0.033 RESID 72 (L): 1.228 -0.105 0.921 1.347 0.269 -0.304 RESID 73 (V): 1.965 -0.507 1.042 1.766 0.125 0.299 RESID 74 (A): -1.665 -0.435 0.410 -0.525 -1.068 -0.021 RESID 75 (R): 1.133 -0.088 -0.022 0.830 0.784 0.203 RESID 76 (Q): -3.908 -0.131 1.996 -0.406 -0.576 0.262 RESID 77 (W): -3.305 0.116 -2.146 0.503 0.120 0.475 RESID 78 (A): -0.525 0.447 -1.601 -2.722 1.709 -0.083 RESID 79 (G): 0.652 ----- -0.824 1.499 ----- 0.367 RESID 80 (V): 4.055 -0.030 -0.082 -0.427 -0.060 -0.418 RESID 81 (D): 7.268 -0.066 -0.988 -0.671 0.478 0.062 RESID 82 (S): -0.474 0.064 -0.040 -0.973 2.216 -0.069 RESID 83 (T): -0.526 0.264 -0.555 -1.322 0.367 0.041 RESID 84 (E): 2.153 0.098 -0.277 -1.110 0.513 0.456 RESID 85 (D): 1.247 0.330 ----- -0.835 0.234 -0.173 RESID 86 (P): ----- 0.004 -0.338 -0.067 -0.296 ----- RESID 87 (E): -1.679 0.276 -0.152 -0.848 1.440 0.353 RESID 88 (E): 3.362 0.135 ----- 0.291 -0.500 -0.028 RESID 89 (P): ----- -0.087 ----- 0.200 0.147 ----- RESID 90 (P): ----- -0.020 1.865 -0.317 0.171 ----- RESID 91 (D): 0.643 0.047 0.250 0.808 -0.003 0.744 RESID 92 (V): 0.279 0.161 -0.093 -0.483 0.023 0.369 RESID 93 (S): 3.316 -0.497 1.682 2.472 -1.924 0.744 RESID 94 (W): 3.349 0.044 -0.002 -1.707 1.252 -0.680 RESID 95 (A): 2.412 -0.070 0.809 0.743 0.196 -0.326 RESID 96 (V): -0.968 -0.463 -0.135 1.560 0.444 0.794 RESID 97 (A): 0.284 -0.324 -0.792 1.728 -4.335 -0.587 RESID 98 (R): -2.313 -0.342 1.149 1.608 -0.336 -0.391 RESID 99 (L): -2.622 -0.213 0.665 0.340 -0.146 -0.159 RESID 100 (Y): -0.314 -0.314 1.020 1.747 0.178 0.996 RESID 101 (H): 1.945 0.124 0.433 2.377 2.109 0.638 RESID 102 (L): 1.885 -0.312 0.961 1.848 -0.029 -0.169 RESID 103 (L): -3.249 -0.521 0.833 1.004 1.113 0.762 RESID 104 (A): 4.013 -0.088 5.238 2.019 -1.133 0.939 RESID 105 (E): 6.265 -0.308 1.249 2.341 -0.415 0.768 RESID 106 (E): -0.843 -0.087 -1.759 -0.615 -1.843 -0.094 RESID 107 (K): -1.900 -0.010 0.183 0.745 -1.359 0.166 RESID 108 (L): -0.191 0.053 -1.071 -0.862 -0.884 -0.050 RESID 109 (C): -2.522 0.006 ----- -0.445 -1.016 0.008 RESID 110 (P): ----- 0.116 -0.022 -0.271 -0.051 ----- RESID 111 (A): 0.446 0.026 -0.612 0.276 -0.414 0.197 RESID 112 (S): -3.241 0.083 -0.198 -1.124 -0.966 0.157 RESID 113 (L): 0.231 0.153 0.877 -0.159 0.886 -1.189 RESID 114 (R): -0.246 0.109 -0.378 0.332 -2.112 -0.416 RESID 115 (D): 2.058 -0.119 0.161 1.141 -0.207 -0.188 RESID 116 (V): -1.547 -0.002 0.103 -0.188 0.568 -0.160 RESID 117 (A): 0.555 -0.159 2.759 1.070 -0.141 0.131 RESID 118 (Y): 0.811 -0.114 -0.058 4.984 0.227 1.306 RESID 119 (Q): 1.778 0.141 0.921 0.386 -0.123 -0.238 RESID 120 (E): 2.686 0.161 1.393 -0.267 -0.382 0.530 RESID 121 (A): 4.861 -0.080 -0.163 1.052 -2.328 -0.152 RESID 122 (V): -0.961 -0.447 1.184 1.655 -0.220 0.324 RESID 123 (R): 1.700 -0.342 1.239 0.983 0.874 -0.424 RESID 124 (T): 1.196 -0.307 0.908 0.891 -0.060 0.608 RESID 125 (L): 2.179 -0.129 1.039 3.531 -0.151 1.004 RESID 126 (S): -0.325 0.121 1.953 0.559 -0.144 1.103 RESID 127 (S): -0.554 0.055 -1.400 0.373 -0.287 -0.227 RESID 128 (R): -0.961 0.359 -0.643 -1.405 0.158 -0.669 RESID 129 (D): 1.841 -0.035 -0.562 -0.150 -0.103 0.593 RESID 130 (D): -0.938 0.055 1.666 1.602 3.337 -0.328 RESID 131 (H): 11.089 0.018 1.246 1.577 -0.833 1.219 RESID 132 (R): 2.346 -0.102 -0.687 0.121 -0.897 1.360 RESID 133 (L): -2.507 -0.355 -0.880 0.165 0.657 0.243 RESID 134 (G): 0.867 ----- 0.126 -0.002 ----- -0.038 RESID 135 (E): 3.914 -0.018 1.992 0.709 0.206 -0.563 RESID 136 (L): 2.325 -0.587 -0.456 0.874 -2.805 -0.091 RESID 137 (Q): 1.149 -0.098 0.809 2.038 0.896 0.943 RESID 138 (D): 2.533 -0.257 1.047 3.035 -0.451 0.258 RESID 139 (E): 1.391 -0.383 -0.068 1.405 0.308 -0.086 RESID 140 (A): -0.729 -0.039 0.748 0.592 1.065 0.566 RESID 141 (R): 0.352 -0.325 0.447 0.873 -0.309 -0.013 RESID 142 (N): -0.045 -0.095 0.722 0.440 0.804 -0.102 RESID 143 (R): -1.884 -0.347 -0.095 0.435 0.562 0.506 RESID 144 (C): -3.898 -0.049 0.416 -2.682 0.141 -0.021 RESID 145 (G): -0.823 ----- 0.930 1.010 ----- -0.188 RESID 146 (W): -3.455 -0.293 0.790 0.765 -0.008 -0.273 RESID 147 (D): -2.401 -0.197 0.257 0.683 0.926 0.170 RESID 148 (I): 2.126 0.238 0.233 -0.493 1.549 0.701 RESID 149 (A): 5.990 0.124 -0.233 -0.435 0.457 0.372 RESID 150 (G): 2.500 ----- -0.337 0.179 ----- 0.431 RESID 151 (D): 0.161 0.165 ----- -0.773 0.230 0.277 RESID 152 (P): ----- -0.053 0.784 0.966 -0.875 ----- RESID 153 (G): 0.064 ----- -0.874 0.390 ----- 0.459 RESID 154 (S): -4.532 -0.202 0.644 -1.029 2.212 -0.232 RESID 155 (I): 0.057 -0.332 -0.272 1.370 -3.220 -0.102 DATA CS_STAT_INFO N RMS: 2.624 ppm Count: 146 Average Difference: -0.580 +/- 2.568 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 166 Average Difference: 0.058 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 146 Average Difference: -0.307 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 155 Average Difference: -0.477 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 144 Average Difference: 0.048 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 146 Average Difference: -0.137 +/- 0.522 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 122.706 -0.128 RESID 1 (M): HA 4.438 4.438 4.551 -0.113 RESID 1 (M): C 175.498 175.498 174.842 0.656 RESID 1 (M): CA 55.209 55.209 55.247 -0.038 RESID 1 (M): CB 33.127 33.127 31.932 1.195 RESID 1 (M): H 8.334 8.334 8.370 -0.036 RESID 2 (A): N 125.676 125.676 123.454 2.222 RESID 2 (A): HA 4.321 4.321 4.492 -0.171 RESID 2 (A): C 177.475 177.475 176.664 0.811 RESID 2 (A): CA 52.543 52.543 51.728 0.815 RESID 2 (A): CB 19.224 19.224 20.475 -1.251 RESID 2 (A): H 8.413 8.413 8.260 0.153 RESID 3 (C): N 118.706 118.706 120.247 -1.541 RESID 3 (C): HA 4.582 4.582 4.672 -0.090 RESID 3 (C): C 174.779 174.779 174.026 0.753 RESID 3 (C): CA 58.348 58.348 58.154 0.194 RESID 3 (C): CB 28.183 28.183 25.334 2.849 RESID 3 (C): H 8.396 8.396 8.605 -0.209 RESID 4 (T): N 115.763 115.763 117.105 -1.342 RESID 4 (T): HA 4.377 4.377 4.378 -0.001 RESID 4 (T): C 174.653 174.653 172.873 1.780 RESID 4 (T): CA 61.719 61.719 61.784 -0.065 RESID 4 (T): CB 69.767 69.767 71.680 -1.913 RESID 4 (T): H 8.211 8.211 7.554 0.657 RESID 5 (G): N 110.808 110.808 110.380 0.428 RESID 5 (G): CA 44.433 44.433 44.347 0.086 RESID 5 (G): H 8.222 8.222 8.336 -0.114 RESID 6 (P): HA 4.189 4.189 4.549 -0.360 RESID 6 (P): C 175.723 175.723 175.947 -0.224 RESID 6 (P): CA 63.210 63.210 62.093 1.117 RESID 6 (P): CB 31.090 31.090 32.179 -1.089 RESID 7 (S): N 115.811 115.811 110.812 4.999 RESID 7 (S): HA 4.607 4.607 4.561 0.046 RESID 7 (S): C 173.309 173.309 174.860 -1.551 RESID 7 (S): CA 57.647 57.647 57.697 -0.050 RESID 7 (S): CB 65.566 65.566 65.178 0.388 RESID 7 (S): H 8.078 8.078 7.798 0.280 RESID 8 (L): N 121.865 121.865 122.548 -0.683 RESID 8 (L): HA 4.303 4.303 4.477 -0.174 RESID 8 (L): CA 59.649 59.649 59.575 0.073 RESID 8 (L): CB 39.579 39.579 40.580 -1.001 RESID 8 (L): H 9.890 9.890 8.677 1.213 RESID 9 (P): HA 4.561 4.561 4.906 -0.345 RESID 9 (P): C 179.805 179.805 178.769 1.036 RESID 9 (P): CA 66.441 66.441 65.577 0.864 RESID 9 (P): CB 31.042 31.042 31.654 -0.612 RESID 10 (S): N 114.120 114.120 114.769 -0.649 RESID 10 (S): HA 4.356 4.356 4.251 0.105 RESID 10 (S): C 176.255 176.255 176.228 0.027 RESID 10 (S): CA 62.273 62.273 61.923 0.350 RESID 10 (S): CB 62.789 62.789 62.950 -0.161 RESID 10 (S): H 7.984 7.984 8.572 -0.588 RESID 11 (A): N 126.630 126.630 122.829 3.801 RESID 11 (A): HA 3.749 3.749 3.934 -0.185 RESID 11 (A): C 179.178 179.178 179.622 -0.444 RESID 11 (A): CA 55.193 55.193 54.727 0.466 RESID 11 (A): CB 17.365 17.365 18.210 -0.845 RESID 11 (A): H 8.407 8.407 7.910 0.497 RESID 12 (F): N 116.698 116.698 118.847 -2.149 RESID 12 (F): HA 3.937 3.937 4.053 -0.116 RESID 12 (F): C 178.386 178.386 177.292 1.094 RESID 12 (F): CA 62.011 62.011 61.343 0.668 RESID 12 (F): CB 38.775 38.775 39.172 -0.397 RESID 12 (F): H 7.743 7.743 8.316 -0.573 RESID 13 (D): N 119.884 119.884 121.075 -1.191 RESID 13 (D): HA 4.402 4.402 4.500 -0.098 RESID 13 (D): C 179.625 179.625 178.892 0.733 RESID 13 (D): CA 57.354 57.354 57.698 -0.344 RESID 13 (D): CB 40.257 40.257 40.886 -0.630 RESID 13 (D): H 7.914 7.914 8.223 -0.309 RESID 14 (I): N 123.303 123.303 119.288 4.015 RESID 14 (I): HA 3.640 3.640 3.808 -0.168 RESID 14 (I): C 179.123 179.123 177.757 1.366 RESID 14 (I): CA 65.438 65.438 64.559 0.879 RESID 14 (I): CB 37.466 37.466 37.819 -0.353 RESID 14 (I): H 8.115 8.115 8.004 0.111 RESID 15 (L): N 118.621 118.621 121.629 -3.008 RESID 15 (L): HA 3.846 3.846 4.107 -0.261 RESID 15 (L): C 178.603 178.603 178.951 -0.348 RESID 15 (L): CA 57.504 57.504 57.642 -0.138 RESID 15 (L): CB 42.035 42.035 41.572 0.463 RESID 15 (L): H 7.648 7.648 7.591 0.057 RESID 16 (G): N 103.419 103.419 105.982 -2.563 RESID 16 (G): C 175.087 175.087 174.748 0.339 RESID 16 (G): CA 46.778 46.778 46.166 0.612 RESID 16 (G): H 8.219 8.219 7.918 0.301 RESID 17 (A): N 121.895 121.895 122.016 -0.121 RESID 17 (A): HA 4.381 4.381 4.496 -0.115 RESID 17 (A): C 178.051 178.051 177.505 0.546 RESID 17 (A): CA 52.239 52.239 52.268 -0.029 RESID 17 (A): CB 18.869 18.869 18.226 0.643 RESID 17 (A): H 7.607 7.607 7.488 0.119 RESID 18 (A): N 121.318 121.318 122.303 -0.985 RESID 18 (A): HA 4.120 4.120 4.285 -0.165 RESID 18 (A): C 178.427 178.427 177.046 1.381 RESID 18 (A): CA 54.002 54.002 52.907 1.095 RESID 18 (A): CB 19.091 19.091 20.555 -1.464 RESID 18 (A): H 7.474 7.474 7.419 0.055 RESID 19 (G): N 104.401 104.401 105.202 -0.801 RESID 19 (G): C 173.477 173.477 173.731 -0.254 RESID 19 (G): CA 44.041 44.041 45.384 -1.343 RESID 19 (G): H 7.624 7.624 7.605 0.019 RESID 20 (Q): N 120.141 120.141 123.178 -3.037 RESID 20 (Q): HA 3.810 3.810 3.848 -0.038 RESID 20 (Q): C 177.255 177.255 177.525 -0.270 RESID 20 (Q): CA 60.028 60.028 59.176 0.852 RESID 20 (Q): CB 29.092 29.092 28.643 0.449 RESID 20 (Q): H 8.553 8.553 8.789 -0.236 RESID 21 (D): N 116.957 116.957 117.377 -0.420 RESID 21 (D): HA 4.353 4.353 4.460 -0.107 RESID 21 (D): C 179.392 179.392 177.948 1.444 RESID 21 (D): CA 57.833 57.833 57.375 0.458 RESID 21 (D): CB 39.786 39.786 39.545 0.241 RESID 21 (D): H 8.523 8.523 8.535 -0.012 RESID 22 (K): N 121.936 121.936 119.031 2.905 RESID 22 (K): HA 4.311 4.311 4.245 0.066 RESID 22 (K): C 178.862 178.862 178.410 0.452 RESID 22 (K): CA 57.487 57.487 58.957 -1.470 RESID 22 (K): CB 30.907 30.907 32.047 -1.140 RESID 22 (K): H 8.155 8.155 8.247 -0.092 RESID 23 (L): N 119.132 119.132 119.859 -0.727 RESID 23 (L): HA 4.001 4.001 4.052 -0.051 RESID 23 (L): C 178.787 178.787 178.761 0.026 RESID 23 (L): CA 58.360 58.360 57.577 0.783 RESID 23 (L): CB 41.243 41.243 41.069 0.174 RESID 23 (L): H 8.174 8.174 7.663 0.511 RESID 24 (L): N 120.186 120.186 119.562 0.624 RESID 24 (L): HA 3.930 3.930 3.790 0.140 RESID 24 (L): C 179.604 179.604 179.178 0.426 RESID 24 (L): CA 58.249 58.249 57.786 0.463 RESID 24 (L): CB 41.648 41.648 40.068 1.580 RESID 24 (L): H 8.628 8.628 7.504 1.124 RESID 25 (Y): N 121.109 121.109 120.601 0.508 RESID 25 (Y): HA 4.420 4.420 4.226 0.194 RESID 25 (Y): C 178.204 178.204 178.060 0.144 RESID 25 (Y): CA 60.727 60.727 60.841 -0.114 RESID 25 (Y): CB 37.439 37.439 37.797 -0.358 RESID 25 (Y): H 7.720 7.720 8.764 -1.044 RESID 26 (L): N 121.381 121.381 118.932 2.449 RESID 26 (L): HA 3.722 3.722 2.909 0.813 RESID 26 (L): C 177.963 177.963 179.019 -1.056 RESID 26 (L): CA 57.609 57.609 57.423 0.186 RESID 26 (L): CB 42.090 42.090 41.108 0.982 RESID 26 (L): H 8.533 8.533 7.539 0.994 RESID 27 (K): N 120.589 120.589 119.805 0.784 RESID 27 (K): HA 3.648 3.648 3.854 -0.206 RESID 27 (K): C 176.817 176.817 178.979 -2.162 RESID 27 (K): CA 59.880 59.880 59.142 0.738 RESID 27 (K): CB 32.131 32.131 31.887 0.244 RESID 27 (K): H 8.695 8.695 8.310 0.385 RESID 28 (H): N 113.296 113.296 115.384 -2.088 RESID 28 (H): HA 4.396 4.396 4.384 0.012 RESID 28 (H): C 177.753 177.753 176.016 1.737 RESID 28 (H): CA 58.518 58.518 58.467 0.051 RESID 28 (H): CB 30.131 30.131 29.589 0.542 RESID 28 (H): H 7.097 7.097 8.031 -0.934 RESID 29 (K): N 120.962 120.962 118.865 2.097 RESID 29 (K): HA 3.833 3.833 4.241 -0.408 RESID 29 (K): C 178.988 178.988 178.917 0.071 RESID 29 (K): CA 59.001 59.001 57.877 1.124 RESID 29 (K): CB 33.765 33.765 33.543 0.222 RESID 29 (K): H 8.326 8.326 7.702 0.624 RESID 30 (L): N 113.735 113.735 118.390 -4.655 RESID 30 (L): HA 4.148 4.148 3.878 0.270 RESID 30 (L): C 175.849 175.849 178.134 -2.285 RESID 30 (L): CA 55.251 55.251 56.241 -0.990 RESID 30 (L): CB 41.460 41.460 40.741 0.719 RESID 30 (L): H 8.390 8.390 8.265 0.125 RESID 31 (K): N 116.451 116.451 116.375 0.076 RESID 31 (K): HA 3.640 3.640 3.959 -0.319 RESID 31 (K): C 176.422 176.422 177.423 -1.001 RESID 31 (K): CA 56.562 56.562 58.308 -1.746 RESID 31 (K): CB 32.147 32.147 32.389 -0.242 RESID 31 (K): H 6.864 6.864 7.491 -0.627 RESID 32 (T): N 116.245 116.245 115.941 0.304 RESID 32 (T): HA 4.492 4.492 4.650 -0.158 RESID 32 (T): CA 59.774 59.774 59.925 -0.151 RESID 32 (T): CB 69.772 69.772 69.999 -0.227 RESID 32 (T): H 7.208 7.208 7.412 -0.204 RESID 33 (P): HA 4.228 4.228 4.477 -0.249 RESID 33 (P): C 176.358 176.358 175.498 0.860 RESID 33 (P): CA 63.381 63.381 62.589 0.792 RESID 33 (P): CB 32.235 32.235 32.397 -0.161 RESID 34 (R): N 123.301 123.301 120.132 3.169 RESID 34 (R): HA 4.740 4.740 4.709 0.031 RESID 34 (R): CA 53.276 53.276 52.472 0.804 RESID 34 (R): CB 32.121 32.121 29.058 3.063 RESID 34 (R): H 8.454 8.454 8.429 0.025 RESID 35 (P): HA 4.337 4.337 4.442 -0.105 RESID 35 (P): C 177.915 177.915 177.216 0.699 RESID 35 (P): CA 63.486 63.486 63.473 0.013 RESID 35 (P): CB 31.830 31.830 30.063 1.767 RESID 36 (G): N 110.579 110.579 113.266 -2.687 RESID 36 (G): C 174.396 174.396 174.140 0.256 RESID 36 (G): CA 45.990 45.990 44.585 1.405 RESID 36 (G): H 8.818 8.818 8.516 0.302 RESID 37 (C): N 118.222 118.222 121.284 -3.062 RESID 37 (C): HA 4.696 4.696 4.471 0.225 RESID 37 (C): C 174.123 174.123 173.796 0.327 RESID 37 (C): CA 58.205 58.205 60.501 -2.296 RESID 37 (C): CB 27.965 27.965 28.224 -0.259 RESID 37 (C): H 7.714 7.714 7.847 -0.133 RESID 38 (Q): N 123.427 123.427 123.196 0.231 RESID 38 (Q): HA 4.305 4.305 4.533 -0.228 RESID 38 (Q): C 176.276 176.276 176.242 0.034 RESID 38 (Q): CA 57.749 57.749 55.355 2.394 RESID 38 (Q): CB 28.685 28.685 29.767 -1.082 RESID 38 (Q): H 8.822 8.822 8.537 0.285 RESID 39 (G): N 109.239 109.239 107.758 1.481 RESID 39 (G): C 174.870 174.870 175.372 -0.502 RESID 39 (G): CA 45.151 45.151 45.592 -0.440 RESID 39 (G): H 8.804 8.804 8.452 0.352 RESID 40 (Q): N 119.686 119.686 120.203 -0.517 RESID 40 (Q): HA 3.808 3.808 4.070 -0.262 RESID 40 (Q): C 176.371 176.371 177.074 -0.703 RESID 40 (Q): CA 59.556 59.556 59.441 0.115 RESID 40 (Q): CB 28.727 28.727 28.910 -0.183 RESID 40 (Q): H 8.393 8.393 8.282 0.111 RESID 41 (D): N 118.745 118.745 120.123 -1.378 RESID 41 (D): HA 4.423 4.423 4.347 0.076 RESID 41 (D): C 178.998 178.998 178.664 0.334 RESID 41 (D): CA 56.380 56.380 57.509 -1.129 RESID 41 (D): CB 39.338 39.338 40.195 -0.857 RESID 41 (D): H 8.378 8.378 8.696 -0.318 RESID 42 (L): N 124.709 124.709 119.364 5.345 RESID 42 (L): HA 3.943 3.943 4.070 -0.127 RESID 42 (L): C 177.927 177.927 178.623 -0.696 RESID 42 (L): CA 57.422 57.422 57.809 -0.387 RESID 42 (L): CB 41.248 41.248 41.794 -0.546 RESID 42 (L): H 8.112 8.112 7.980 0.132 RESID 43 (L): N 118.567 118.567 119.942 -1.375 RESID 43 (L): HA 4.106 4.106 3.758 0.348 RESID 43 (L): C 178.079 178.079 178.130 -0.051 RESID 43 (L): CA 57.399 57.399 57.024 0.375 RESID 43 (L): CB 40.594 40.594 41.283 -0.689 RESID 43 (L): H 8.000 8.000 7.443 0.557 RESID 44 (H): N 118.301 118.301 117.414 0.887 RESID 44 (H): HA 3.696 3.696 3.938 -0.242 RESID 44 (H): C 175.892 175.892 176.601 -0.709 RESID 44 (H): CA 61.411 61.411 58.386 3.025 RESID 44 (H): CB 29.643 29.643 30.162 -0.519 RESID 44 (H): H 8.680 8.680 8.447 0.233 RESID 45 (A): N 119.693 119.693 119.617 0.076 RESID 45 (A): HA 3.833 3.833 4.203 -0.370 RESID 45 (A): C 179.114 179.114 178.032 1.082 RESID 45 (A): CA 55.773 55.773 53.890 1.883 RESID 45 (A): CB 17.386 17.386 18.836 -1.450 RESID 45 (A): H 7.446 7.446 7.899 -0.453 RESID 46 (M): N 116.005 116.005 115.814 0.191 RESID 46 (M): HA 3.775 3.775 4.273 -0.498 RESID 46 (M): C 177.728 177.728 176.711 1.017 RESID 46 (M): CA 60.106 60.106 56.774 3.332 RESID 46 (M): CB 33.824 33.824 32.612 1.212 RESID 46 (M): H 7.864 7.864 7.541 0.323 RESID 47 (V): N 121.171 121.171 120.594 0.577 RESID 47 (V): HA 3.244 3.244 3.569 -0.325 RESID 47 (V): C 177.376 177.376 177.216 0.160 RESID 47 (V): CA 67.275 67.275 64.763 2.512 RESID 47 (V): CB 31.207 31.207 31.506 -0.299 RESID 47 (V): H 8.403 8.403 7.860 0.543 RESID 48 (L): N 117.798 117.798 119.301 -1.503 RESID 48 (L): HA 3.748 3.748 3.818 -0.070 RESID 48 (L): C 179.538 179.538 179.170 0.368 RESID 48 (L): CA 58.339 58.339 57.814 0.525 RESID 48 (L): CB 41.153 41.153 40.200 0.953 RESID 48 (L): H 7.823 7.823 7.391 0.432 RESID 49 (L): N 118.085 118.085 118.350 -0.265 RESID 49 (L): HA 3.819 3.819 3.954 -0.135 RESID 49 (L): C 181.440 181.440 179.057 2.383 RESID 49 (L): CA 58.306 58.306 58.101 0.205 RESID 49 (L): CB 41.133 41.133 41.301 -0.168 RESID 49 (L): H 7.844 7.844 8.052 -0.208 RESID 50 (K): N 120.240 120.240 116.712 3.528 RESID 50 (K): HA 4.165 4.165 4.151 0.014 RESID 50 (K): C 178.310 178.310 178.161 0.149 RESID 50 (K): CA 56.179 56.179 58.146 -1.967 RESID 50 (K): CB 31.135 31.135 31.882 -0.747 RESID 50 (K): H 8.125 8.125 8.018 0.107 RESID 51 (L): N 120.032 120.032 116.900 3.132 RESID 51 (L): HA 4.311 4.311 4.420 -0.109 RESID 51 (L): C 177.207 177.207 178.158 -0.951 RESID 51 (L): CA 55.371 55.371 55.502 -0.131 RESID 51 (L): CB 43.630 43.630 42.781 0.849 RESID 51 (L): H 8.025 8.025 7.278 0.747 RESID 52 (G): N 108.071 108.071 105.646 2.425 RESID 52 (G): C 175.160 175.160 173.869 1.291 RESID 52 (G): CA 45.674 45.674 44.619 1.055 RESID 52 (G): H 7.900 7.900 8.182 -0.282 RESID 53 (Q): N 122.790 122.790 118.065 4.725 RESID 53 (Q): HA 4.612 4.612 4.686 -0.074 RESID 53 (Q): C 175.887 175.887 175.836 0.051 RESID 53 (Q): CA 54.062 54.062 53.928 0.134 RESID 53 (Q): CB 26.062 26.062 28.830 -2.768 RESID 53 (Q): H 8.073 8.073 8.045 0.028 RESID 54 (E): N 120.601 120.601 123.162 -2.561 RESID 54 (E): HA 3.725 3.725 4.003 -0.278 RESID 54 (E): C 178.242 178.242 176.972 1.270 RESID 54 (E): CA 60.753 60.753 59.087 1.667 RESID 54 (E): CB 30.072 30.072 29.088 0.984 RESID 54 (E): H 7.753 7.753 8.769 -1.016 RESID 55 (T): N 116.391 116.391 115.851 0.540 RESID 55 (T): HA 3.871 3.871 3.971 -0.100 RESID 55 (T): C 176.644 176.644 176.545 0.099 RESID 55 (T): CA 67.028 67.028 66.564 0.464 RESID 55 (T): CB 68.161 68.161 68.264 -0.103 RESID 55 (T): H 8.517 8.517 8.330 0.187 RESID 56 (E): N 121.830 121.830 119.266 2.564 RESID 56 (E): HA 3.943 3.943 4.307 -0.364 RESID 56 (E): C 179.578 179.578 177.883 1.695 RESID 56 (E): CA 60.068 60.068 58.439 1.629 RESID 56 (E): CB 29.322 29.322 29.762 -0.440 RESID 56 (E): H 8.589 8.589 7.484 1.105 RESID 57 (A): N 122.430 122.430 123.211 -0.781 RESID 57 (A): HA 3.902 3.902 3.845 0.057 RESID 57 (A): C 179.389 179.389 179.908 -0.519 RESID 57 (A): CA 55.469 55.469 55.052 0.417 RESID 57 (A): CB 18.854 18.854 18.310 0.544 RESID 57 (A): H 8.625 8.625 7.710 0.915 RESID 58 (R): N 117.333 117.333 117.432 -0.099 RESID 58 (R): HA 3.838 3.838 4.009 -0.171 RESID 58 (R): C 179.304 179.304 178.482 0.822 RESID 58 (R): CA 60.822 60.822 59.564 1.258 RESID 58 (R): CB 30.058 30.058 30.156 -0.098 RESID 58 (R): H 8.465 8.465 8.147 0.318 RESID 59 (I): N 121.120 121.120 120.977 0.143 RESID 59 (I): HA 3.761 3.761 3.643 0.118 RESID 59 (I): C 179.389 179.389 178.187 1.202 RESID 59 (I): CA 65.223 65.223 65.054 0.169 RESID 59 (I): CB 38.301 38.301 37.824 0.477 RESID 59 (I): H 7.746 7.746 7.588 0.158 RESID 60 (S): N 117.548 117.548 115.022 2.526 RESID 60 (S): HA 4.252 4.252 4.196 0.056 RESID 60 (S): C 177.179 177.179 177.355 -0.176 RESID 60 (S): CA 62.616 62.616 61.618 0.998 RESID 60 (S): CB 62.765 62.765 62.885 -0.120 RESID 60 (S): H 8.008 8.008 8.377 -0.369 RESID 61 (L): N 120.438 120.438 123.351 -2.913 RESID 61 (L): HA 3.933 3.933 4.006 -0.073 RESID 61 (L): C 180.019 180.019 179.151 0.868 RESID 61 (L): CA 57.927 57.927 58.154 -0.228 RESID 61 (L): CB 41.239 41.239 41.797 -0.558 RESID 61 (L): H 8.687 8.687 8.096 0.591 RESID 62 (E): N 123.559 123.559 118.339 5.220 RESID 62 (E): HA 4.077 4.077 4.023 0.054 RESID 62 (E): C 179.190 179.190 177.343 1.847 RESID 62 (E): CA 59.308 59.308 58.281 1.028 RESID 62 (E): CB 28.857 28.857 29.705 -0.848 RESID 62 (E): H 8.303 8.303 8.630 -0.327 RESID 63 (A): N 120.247 120.247 120.207 0.040 RESID 63 (A): HA 4.258 4.258 4.339 -0.081 RESID 63 (A): C 178.930 178.930 178.015 0.915 RESID 63 (A): CA 54.035 54.035 52.717 1.318 RESID 63 (A): CB 17.903 17.903 19.028 -1.125 RESID 63 (A): H 7.264 7.264 7.736 -0.472 RESID 64 (L): N 117.882 117.882 118.561 -0.679 RESID 64 (L): HA 4.501 4.501 4.570 -0.069 RESID 64 (L): C 177.475 177.475 176.875 0.600 RESID 64 (L): CA 53.929 53.929 53.739 0.190 RESID 64 (L): CB 42.710 42.710 41.343 1.367 RESID 64 (L): H 7.214 7.214 7.574 -0.360 RESID 65 (K): N 117.238 117.238 121.047 -3.809 RESID 65 (K): HA 4.016 4.016 3.967 0.049 RESID 65 (K): C 175.742 175.742 177.482 -1.740 RESID 65 (K): CA 59.157 59.157 58.544 0.613 RESID 65 (K): CB 32.395 32.395 31.755 0.640 RESID 65 (K): H 6.972 6.972 8.311 -1.339 RESID 66 (A): N 123.105 123.105 120.082 3.023 RESID 66 (A): HA 4.198 4.198 4.415 -0.217 RESID 66 (A): C 177.322 177.322 176.610 0.712 RESID 66 (A): CA 53.609 53.609 51.695 1.914 RESID 66 (A): CB 18.409 18.409 18.398 0.011 RESID 66 (A): H 8.442 8.442 7.893 0.549 RESID 67 (D): N 119.782 119.782 117.902 1.880 RESID 67 (D): HA 4.700 4.700 4.759 -0.059 RESID 67 (D): C 176.206 176.206 174.490 1.716 RESID 67 (D): CA 53.116 53.116 53.604 -0.488 RESID 67 (D): CB 42.974 42.974 44.558 -1.584 RESID 67 (D): H 8.447 8.447 7.644 0.803 RESID 68 (A): N 128.893 128.893 126.763 2.130 RESID 68 (A): HA 3.867 3.867 4.254 -0.387 RESID 68 (A): C 180.524 180.524 178.488 2.036 RESID 68 (A): CA 55.476 55.476 53.998 1.478 RESID 68 (A): CB 19.226 19.226 19.585 -0.359 RESID 68 (A): H 9.029 9.029 8.770 0.259 RESID 69 (V): N 119.037 119.037 118.437 0.600 RESID 69 (V): HA 3.583 3.583 3.767 -0.184 RESID 69 (V): C 177.398 177.398 177.479 -0.081 RESID 69 (V): CA 66.563 66.563 64.908 1.655 RESID 69 (V): CB 30.320 30.320 30.432 -0.112 RESID 69 (V): H 8.557 8.557 8.418 0.139 RESID 70 (A): N 123.436 123.436 122.444 0.992 RESID 70 (A): HA 3.816 3.816 4.081 -0.265 RESID 70 (A): C 180.426 180.426 179.092 1.334 RESID 70 (A): CA 55.556 55.556 54.855 0.701 RESID 70 (A): CB 19.095 19.095 18.623 0.472 RESID 70 (A): H 7.712 7.712 8.163 -0.451 RESID 71 (R): N 116.298 116.298 117.642 -1.344 RESID 71 (R): HA 3.967 3.967 4.094 -0.127 RESID 71 (R): C 178.852 178.852 178.280 0.572 RESID 71 (R): CA 60.411 60.411 58.627 1.784 RESID 71 (R): CB 30.737 30.737 30.025 0.712 RESID 71 (R): H 8.006 8.006 8.069 -0.063 RESID 72 (L): N 122.591 122.591 120.098 2.493 RESID 72 (L): HA 4.123 4.123 4.252 -0.129 RESID 72 (L): C 178.295 178.295 177.680 0.615 RESID 72 (L): CA 58.526 58.526 57.358 1.168 RESID 72 (L): CB 41.697 41.697 42.091 -0.394 RESID 72 (L): H 7.542 7.542 7.680 -0.138 RESID 73 (V): N 119.763 119.763 119.092 0.671 RESID 73 (V): HA 3.763 3.763 4.096 -0.333 RESID 73 (V): C 177.988 177.988 177.166 0.822 RESID 73 (V): CA 66.594 66.594 65.842 0.752 RESID 73 (V): CB 31.293 31.293 31.327 -0.034 RESID 73 (V): H 8.282 8.282 8.485 -0.203 RESID 74 (A): N 121.123 121.123 122.011 -0.888 RESID 74 (A): HA 4.019 4.019 4.388 -0.369 RESID 74 (A): C 179.379 179.379 178.623 0.756 RESID 74 (A): CA 54.682 54.682 55.392 -0.710 RESID 74 (A): CB 18.052 18.052 18.721 -0.669 RESID 74 (A): H 8.389 8.389 7.988 0.401 RESID 75 (R): N 117.746 117.746 116.368 1.378 RESID 75 (R): HA 4.388 4.388 4.560 -0.172 RESID 75 (R): C 178.501 178.501 178.497 0.004 RESID 75 (R): CA 58.518 58.518 57.455 1.063 RESID 75 (R): CB 30.896 30.896 30.146 0.750 RESID 75 (R): H 8.060 8.060 7.787 0.273 RESID 76 (Q): N 116.893 116.893 120.200 -3.307 RESID 76 (Q): HA 3.936 3.936 3.980 -0.044 RESID 76 (Q): C 177.929 177.929 175.880 2.049 RESID 76 (Q): CA 58.122 58.122 58.616 -0.494 RESID 76 (Q): CB 28.429 28.429 28.985 -0.555 RESID 76 (Q): H 8.446 8.446 8.134 0.312 RESID 77 (W): N 115.089 115.089 118.063 -2.974 RESID 77 (W): HA 4.859 4.859 4.746 0.113 RESID 77 (W): C 175.976 175.976 177.915 -1.939 RESID 77 (W): CA 59.383 59.383 58.727 0.656 RESID 77 (W): CB 30.977 30.977 30.898 0.079 RESID 77 (W): H 8.239 8.239 7.745 0.494 RESID 78 (A): N 119.710 119.710 120.720 -1.010 RESID 78 (A): HA 4.813 4.813 4.134 0.679 RESID 78 (A): C 177.056 177.056 178.438 -1.382 RESID 78 (A): CA 51.042 51.042 54.312 -3.271 RESID 78 (A): CB 20.809 20.809 18.730 2.079 RESID 78 (A): H 7.568 7.568 7.865 -0.297 RESID 79 (G): N 107.532 107.532 105.509 2.023 RESID 79 (G): C 174.552 174.552 174.954 -0.402 RESID 79 (G): CA 46.759 46.759 45.004 1.755 RESID 79 (G): H 7.916 7.916 7.757 0.159 RESID 80 (V): N 120.012 120.012 118.973 1.039 RESID 80 (V): HA 3.936 3.936 3.780 0.156 RESID 80 (V): C 175.293 175.293 176.797 -1.504 RESID 80 (V): CA 62.394 62.394 63.807 -1.413 RESID 80 (V): CB 32.028 32.028 32.339 -0.311 RESID 80 (V): H 7.596 7.596 8.220 -0.624 RESID 81 (D): N 126.465 126.465 125.240 1.225 RESID 81 (D): HA 4.601 4.601 4.523 0.078 RESID 81 (D): C 175.900 175.900 176.039 -0.139 RESID 81 (D): CA 54.275 54.275 54.272 0.003 RESID 81 (D): CB 41.197 41.197 39.297 1.900 RESID 81 (D): H 8.430 8.430 8.546 -0.116 RESID 82 (S): N 115.688 115.688 116.624 -0.936 RESID 82 (S): HA 4.527 4.527 4.149 0.378 RESID 82 (S): C 174.749 174.749 174.794 -0.045 RESID 82 (S): CA 57.813 57.813 59.795 -1.982 RESID 82 (S): CB 64.274 64.274 63.176 1.098 RESID 82 (S): H 8.120 8.120 8.210 -0.090 RESID 83 (T): N 115.318 115.318 116.235 -0.917 RESID 83 (T): HA 4.313 4.313 4.379 -0.066 RESID 83 (T): C 174.525 174.525 174.175 0.350 RESID 83 (T): CA 62.125 62.125 62.613 -0.488 RESID 83 (T): CB 69.400 69.400 69.088 0.312 RESID 83 (T): H 8.296 8.296 8.315 -0.019 RESID 84 (E): N 122.674 122.674 121.177 1.497 RESID 84 (E): HA 4.223 4.223 4.525 -0.302 RESID 84 (E): C 175.704 175.704 175.198 0.506 RESID 84 (E): CA 56.278 56.278 55.706 0.572 RESID 84 (E): CB 30.509 30.509 30.608 -0.099 RESID 84 (E): H 8.292 8.292 7.928 0.364 RESID 85 (D): N 123.022 123.022 120.637 2.385 RESID 85 (D): HA 4.831 4.831 4.913 -0.082 RESID 85 (D): CA 52.701 52.701 52.368 0.333 RESID 85 (D): CB 40.972 40.972 40.838 0.134 RESID 85 (D): H 8.369 8.369 8.392 -0.023 RESID 86 (P): HA 4.387 4.387 4.400 -0.013 RESID 86 (P): C 176.488 176.488 176.244 0.244 RESID 86 (P): CA 63.408 63.408 63.275 0.133 RESID 86 (P): CB 32.010 32.010 32.021 -0.011 RESID 87 (E): N 119.923 119.923 120.656 -0.733 RESID 87 (E): HA 4.316 4.316 4.086 0.230 RESID 87 (E): C 175.945 175.945 175.935 0.010 RESID 87 (E): CA 55.748 55.748 56.477 -0.729 RESID 87 (E): CB 31.103 31.103 29.658 1.445 RESID 87 (E): H 8.147 8.147 7.891 0.256 RESID 88 (E): N 123.715 123.715 125.282 -1.567 RESID 88 (E): HA 4.524 4.524 4.357 0.167 RESID 88 (E): CA 54.394 54.394 55.246 -0.852 RESID 88 (E): CB 29.796 29.796 29.892 -0.096 RESID 88 (E): H 8.535 8.535 8.615 -0.080 RESID 89 (P): HA 4.673 4.673 4.648 0.025 RESID 89 (P): CA 61.531 61.531 61.498 0.033 RESID 89 (P): CB 31.575 31.575 31.227 0.348 RESID 90 (P): HA 4.475 4.475 4.448 0.027 RESID 90 (P): C 178.075 178.075 176.049 2.026 RESID 90 (P): CA 64.211 64.211 64.383 -0.172 RESID 90 (P): CB 31.963 31.963 31.918 0.045 RESID 91 (D): N 117.462 117.462 117.126 0.336 RESID 91 (D): HA 5.047 5.047 4.977 0.070 RESID 91 (D): C 177.630 177.630 177.311 0.319 RESID 91 (D): CA 54.012 54.012 52.770 1.242 RESID 91 (D): CB 40.281 40.281 39.559 0.722 RESID 91 (D): H 8.698 8.698 8.369 0.329 RESID 92 (V): N 121.506 121.506 120.924 0.582 RESID 92 (V): HA 4.002 4.002 3.765 0.237 RESID 92 (V): C 175.925 175.925 176.098 -0.173 RESID 92 (V): CA 65.261 65.261 66.492 -1.231 RESID 92 (V): CB 32.046 32.046 32.148 -0.101 RESID 92 (V): H 7.871 7.871 7.379 0.492 RESID 93 (S): N 116.700 116.700 114.024 2.676 RESID 93 (S): HA 3.991 3.991 4.459 -0.468 RESID 93 (S): C 177.348 177.348 175.780 1.568 RESID 93 (S): CA 62.476 62.476 60.084 2.392 RESID 93 (S): CB 61.943 61.943 63.608 -1.665 RESID 93 (S): H 9.011 9.011 8.211 0.800 RESID 94 (W): N 127.970 127.970 124.816 3.154 RESID 94 (W): HA 4.407 4.407 4.348 0.059 RESID 94 (W): C 177.839 177.839 177.835 0.004 RESID 94 (W): CA 58.506 58.506 59.764 -1.258 RESID 94 (W): CB 29.988 29.988 28.496 1.492 RESID 94 (W): H 7.721 7.721 8.390 -0.669 RESID 95 (A): N 122.881 122.881 120.439 2.442 RESID 95 (A): HA 3.990 3.990 3.938 0.052 RESID 95 (A): C 180.183 180.183 179.688 0.495 RESID 95 (A): CA 55.911 55.911 55.231 0.680 RESID 95 (A): CB 18.651 18.651 18.107 0.544 RESID 95 (A): H 8.205 8.205 8.354 -0.149 RESID 96 (V): N 117.023 117.023 118.844 -1.821 RESID 96 (V): HA 3.416 3.416 3.612 -0.196 RESID 96 (V): C 177.239 177.239 177.880 -0.641 RESID 96 (V): CA 67.338 67.338 66.075 1.263 RESID 96 (V): CB 31.671 31.671 31.417 0.254 RESID 96 (V): H 8.844 8.844 7.529 1.315 RESID 97 (A): N 122.999 122.999 121.893 1.106 RESID 97 (A): HA 3.727 3.727 3.881 -0.154 RESID 97 (A): C 178.285 178.285 179.518 -1.233 RESID 97 (A): CA 55.999 55.999 54.739 1.260 RESID 97 (A): CB 14.195 14.195 18.187 -3.992 RESID 97 (A): H 7.568 7.568 8.496 -0.928 RESID 98 (R): N 116.176 116.176 117.638 -1.462 RESID 98 (R): HA 4.066 4.066 4.374 -0.308 RESID 98 (R): C 180.142 180.142 179.198 0.944 RESID 98 (R): CA 60.281 60.281 58.631 1.650 RESID 98 (R): CB 30.211 30.211 30.375 -0.164 RESID 98 (R): H 7.847 7.847 8.018 -0.171 RESID 99 (L): N 119.745 119.745 123.330 -3.585 RESID 99 (L): HA 4.033 4.033 4.188 -0.155 RESID 99 (L): C 178.949 178.949 178.017 0.932 RESID 99 (L): CA 58.336 58.336 57.762 0.574 RESID 99 (L): CB 41.822 41.822 41.505 0.317 RESID 99 (L): H 8.458 8.458 7.994 0.464 RESID 100 (Y): N 117.730 117.730 117.709 0.021 RESID 100 (Y): HA 3.868 3.868 4.164 -0.296 RESID 100 (Y): C 178.607 178.607 177.842 0.765 RESID 100 (Y): CA 63.505 63.505 61.755 1.750 RESID 100 (Y): CB 38.070 38.070 37.884 0.186 RESID 100 (Y): H 8.941 8.941 8.673 0.268 RESID 101 (H): N 119.797 119.797 118.060 1.737 RESID 101 (H): HA 4.523 4.523 4.326 0.197 RESID 101 (H): C 176.559 176.559 176.265 0.294 RESID 101 (H): CA 61.166 61.166 59.275 1.891 RESID 101 (H): CB 31.451 31.451 29.423 2.028 RESID 101 (H): H 8.610 8.610 7.990 0.620 RESID 102 (L): N 118.531 118.531 116.932 1.599 RESID 102 (L): HA 3.805 3.805 3.967 -0.162 RESID 102 (L): C 179.429 179.429 178.626 0.803 RESID 102 (L): CA 57.882 57.882 56.338 1.544 RESID 102 (L): CB 42.020 42.020 42.197 -0.177 RESID 102 (L): H 7.335 7.335 7.337 -0.002 RESID 103 (L): N 117.525 117.525 120.792 -3.267 RESID 103 (L): HA 3.739 3.739 3.859 -0.120 RESID 103 (L): C 178.774 178.774 178.152 0.622 RESID 103 (L): CA 58.110 58.110 57.495 0.615 RESID 103 (L): CB 42.030 42.030 40.906 1.124 RESID 103 (L): H 8.465 8.465 7.438 1.027 RESID 104 (A): N 122.967 122.967 120.183 2.784 RESID 104 (A): HA 4.440 4.440 4.553 -0.113 RESID 104 (A): C 182.971 182.971 178.251 4.720 RESID 104 (A): CA 54.971 54.971 54.040 0.931 RESID 104 (A): CB 17.514 17.514 18.643 -1.129 RESID 104 (A): H 8.590 8.590 8.359 0.231 RESID 105 (E): N 122.966 122.966 117.276 5.690 RESID 105 (E): HA 4.002 4.002 4.292 -0.290 RESID 105 (E): C 178.604 178.604 177.452 1.152 RESID 105 (E): CA 59.395 59.395 57.901 1.494 RESID 105 (E): CB 29.794 29.794 29.305 0.489 RESID 105 (E): H 8.438 8.438 8.064 0.374 RESID 106 (E): N 115.233 115.233 117.399 -2.166 RESID 106 (E): HA 4.405 4.405 4.270 0.135 RESID 106 (E): C 174.792 174.792 176.274 -1.482 RESID 106 (E): CA 55.097 55.097 56.447 -1.351 RESID 106 (E): CB 28.976 28.976 29.404 -0.428 RESID 106 (E): H 7.407 7.407 8.021 -0.614 RESID 107 (K): N 113.470 113.470 114.010 -0.540 RESID 107 (K): HA 4.061 4.061 4.048 0.013 RESID 107 (K): C 176.354 176.354 176.300 0.054 RESID 107 (K): CA 57.158 57.158 56.429 0.729 RESID 107 (K): CB 28.274 28.274 29.318 -1.044 RESID 107 (K): H 8.007 8.007 7.774 0.233 RESID 108 (L): N 116.464 116.464 116.144 0.320 RESID 108 (L): HA 4.365 4.365 4.434 -0.069 RESID 108 (L): C 175.618 175.618 176.728 -1.110 RESID 108 (L): CA 55.105 55.105 55.279 -0.174 RESID 108 (L): CB 42.410 42.410 43.283 -0.873 RESID 108 (L): H 8.486 8.486 7.891 0.595 RESID 109 (C): N 112.678 112.678 116.157 -3.479 RESID 109 (C): HA 4.996 4.996 5.010 -0.014 RESID 109 (C): CA 54.523 54.523 54.834 -0.311 RESID 109 (C): CB 28.860 28.860 28.332 0.528 RESID 109 (C): H 7.456 7.456 7.504 -0.048 RESID 110 (P): HA 4.560 4.560 4.516 0.044 RESID 110 (P): C 177.619 177.619 177.890 -0.271 RESID 110 (P): CA 62.725 62.725 62.464 0.261 RESID 110 (P): CB 32.413 32.413 32.822 -0.409 RESID 111 (A): N 126.794 126.794 121.846 4.948 RESID 111 (A): HA 3.971 3.971 4.053 -0.082 RESID 111 (A): C 179.200 179.200 179.064 0.136 RESID 111 (A): CA 55.301 55.301 54.172 1.129 RESID 111 (A): CB 17.909 17.909 18.156 -0.247 RESID 111 (A): H 8.966 8.966 8.585 0.381 RESID 112 (S): N 111.548 111.548 115.171 -3.623 RESID 112 (S): HA 4.265 4.265 4.208 0.057 RESID 112 (S): C 176.764 176.764 176.358 0.406 RESID 112 (S): CA 60.887 60.887 61.574 -0.687 RESID 112 (S): CB 61.877 61.877 62.725 -0.848 RESID 112 (S): H 8.382 8.382 8.221 0.161 RESID 113 (L): N 120.782 120.782 121.471 -0.689 RESID 113 (L): HA 4.196 4.196 3.913 0.283 RESID 113 (L): C 179.317 179.317 178.506 0.811 RESID 113 (L): CA 57.368 57.368 57.974 -0.605 RESID 113 (L): CB 42.376 42.376 41.183 1.193 RESID 113 (L): H 7.447 7.447 7.645 -0.198 RESID 114 (R): N 119.705 119.705 118.554 1.151 RESID 114 (R): HA 4.075 4.075 3.844 0.231 RESID 114 (R): C 177.762 177.762 177.877 -0.115 RESID 114 (R): CA 59.708 59.708 59.499 0.209 RESID 114 (R): CB 27.948 27.948 29.976 -2.028 RESID 114 (R): H 7.196 7.196 7.995 -0.799 RESID 115 (D): N 121.346 121.346 119.160 2.186 RESID 115 (D): HA 4.833 4.833 4.903 -0.070 RESID 115 (D): C 178.631 178.631 178.391 0.240 RESID 115 (D): CA 58.149 58.149 57.006 1.143 RESID 115 (D): CB 39.862 39.862 39.944 -0.082 RESID 115 (D): H 7.857 7.857 8.131 -0.274 RESID 116 (V): N 118.999 118.999 121.158 -2.159 RESID 116 (V): HA 3.805 3.805 3.661 0.144 RESID 116 (V): C 178.229 178.229 178.051 0.178 RESID 116 (V): CA 66.186 66.186 66.474 -0.288 RESID 116 (V): CB 32.101 32.101 31.036 1.065 RESID 116 (V): H 8.106 8.106 8.268 -0.162 RESID 117 (A): N 121.897 121.897 121.921 -0.024 RESID 117 (A): HA 3.823 3.823 4.024 -0.201 RESID 117 (A): C 181.836 181.836 179.559 2.277 RESID 117 (A): CA 55.590 55.590 54.676 0.914 RESID 117 (A): CB 18.080 18.080 18.340 -0.261 RESID 117 (A): H 8.166 8.166 8.230 -0.064 RESID 118 (Y): N 119.200 119.200 118.750 0.450 RESID 118 (Y): HA 3.993 3.993 4.032 -0.039 RESID 118 (Y): C 178.365 178.365 178.391 -0.026 RESID 118 (Y): CA 65.149 65.149 60.257 4.893 RESID 118 (Y): CB 38.308 38.308 37.884 0.424 RESID 118 (Y): H 8.753 8.753 7.528 1.225 RESID 119 (Q): N 120.500 120.500 118.803 1.697 RESID 119 (Q): HA 3.979 3.979 3.845 0.134 RESID 119 (Q): C 179.265 179.265 178.391 0.874 RESID 119 (Q): CA 60.011 60.011 59.534 0.477 RESID 119 (Q): CB 28.352 28.352 28.532 -0.180 RESID 119 (Q): H 8.767 8.767 8.875 -0.108 RESID 120 (E): N 119.710 119.710 117.775 1.935 RESID 120 (E): HA 4.239 4.239 4.048 0.191 RESID 120 (E): C 179.361 179.361 178.389 0.972 RESID 120 (E): CA 58.524 58.524 59.093 -0.569 RESID 120 (E): CB 29.108 29.108 29.231 -0.123 RESID 120 (E): H 8.468 8.468 8.047 0.421 RESID 121 (A): N 124.916 124.916 121.105 3.811 RESID 121 (A): HA 4.270 4.270 4.228 0.042 RESID 121 (A): C 178.468 178.468 179.168 -0.700 RESID 121 (A): CA 54.939 54.939 54.681 0.258 RESID 121 (A): CB 16.919 16.919 18.630 -1.711 RESID 121 (A): H 7.858 7.858 7.251 0.607 RESID 122 (V): N 119.263 119.263 119.073 0.190 RESID 122 (V): HA 3.269 3.269 3.582 -0.313 RESID 122 (V): C 178.487 178.487 177.794 0.693 RESID 122 (V): CA 67.130 67.130 65.561 1.569 RESID 122 (V): CB 31.467 31.467 30.979 0.488 RESID 122 (V): H 8.480 8.480 8.220 0.260 RESID 123 (R): N 121.580 121.580 120.207 1.373 RESID 123 (R): HA 3.949 3.949 4.214 -0.265 RESID 123 (R): C 179.253 179.253 178.498 0.755 RESID 123 (R): CA 60.050 60.050 58.047 2.003 RESID 123 (R): CB 30.044 30.044 28.764 1.280 RESID 123 (R): H 8.315 8.315 8.443 -0.128 RESID 124 (T): N 117.270 117.270 115.738 1.532 RESID 124 (T): HA 3.842 3.842 4.042 -0.200 RESID 124 (T): C 177.007 177.007 176.879 0.128 RESID 124 (T): CA 67.265 67.265 66.216 1.049 RESID 124 (T): CB 68.514 68.514 68.652 -0.138 RESID 124 (T): H 8.245 8.245 7.648 0.597 RESID 125 (L): N 122.795 122.795 120.489 2.306 RESID 125 (L): HA 3.963 3.963 4.254 -0.291 RESID 125 (L): C 179.697 179.697 178.328 1.369 RESID 125 (L): CA 61.502 61.502 57.053 4.449 RESID 125 (L): CB 41.388 41.388 41.789 -0.401 RESID 125 (L): H 8.559 8.559 7.430 1.129 RESID 126 (S): N 114.738 114.738 114.771 -0.033 RESID 126 (S): HA 4.279 4.279 3.928 0.351 RESID 126 (S): C 178.291 178.291 177.411 0.880 RESID 126 (S): CA 61.747 61.747 61.566 0.181 RESID 126 (S): CB 62.745 62.745 62.953 -0.208 RESID 126 (S): H 8.730 8.730 8.194 0.536 RESID 127 (S): N 117.148 117.148 118.302 -1.154 RESID 127 (S): HA 4.319 4.319 4.214 0.105 RESID 127 (S): C 174.474 174.474 176.016 -1.542 RESID 127 (S): CA 61.392 61.392 61.253 0.139 RESID 127 (S): CB 63.190 63.190 63.331 -0.141 RESID 127 (S): H 8.018 8.018 8.586 -0.568 RESID 128 (R): N 116.741 116.741 118.601 -1.860 RESID 128 (R): HA 4.769 4.769 4.379 0.390 RESID 128 (R): C 174.919 174.919 176.119 -1.200 RESID 128 (R): CA 54.534 54.534 56.055 -1.521 RESID 128 (R): CB 30.715 30.715 30.089 0.626 RESID 128 (R): H 7.086 7.086 7.549 -0.463 RESID 129 (D): N 120.967 120.967 119.446 1.521 RESID 129 (D): HA 4.338 4.338 4.292 0.046 RESID 129 (D): C 175.052 175.052 175.122 -0.070 RESID 129 (D): CA 55.105 55.105 55.225 -0.120 RESID 129 (D): CB 39.381 39.381 39.914 -0.533 RESID 129 (D): H 8.020 8.020 8.307 -0.287 RESID 130 (D): N 117.331 117.331 116.943 0.388 RESID 130 (D): HA 4.494 4.494 4.312 0.182 RESID 130 (D): C 178.975 178.975 177.874 1.101 RESID 130 (D): CA 55.234 55.234 55.052 0.182 RESID 130 (D): CB 45.115 45.115 41.608 3.507 RESID 130 (D): H 7.825 7.825 7.597 0.228 RESID 131 (H): N 127.457 127.457 120.336 7.121 RESID 131 (H): HA 4.625 4.625 4.418 0.207 RESID 131 (H): C 176.258 176.258 174.959 1.299 RESID 131 (H): CA 58.290 58.290 57.726 0.564 RESID 131 (H): CB 29.040 29.040 29.899 -0.859 RESID 131 (H): H 9.221 9.221 8.468 0.753 RESID 132 (R): N 120.735 120.735 116.677 4.058 RESID 132 (R): HA 4.618 4.618 4.686 -0.068 RESID 132 (R): C 175.687 175.687 176.572 -0.885 RESID 132 (R): CA 55.707 55.707 55.617 0.090 RESID 132 (R): CB 29.267 29.267 30.172 -0.905 RESID 132 (R): H 9.479 9.479 8.011 1.468 RESID 133 (L): N 120.131 120.131 123.493 -3.362 RESID 133 (L): HA 3.675 3.675 3.945 -0.270 RESID 133 (L): C 177.272 177.272 177.926 -0.654 RESID 133 (L): CA 58.704 58.704 58.559 0.144 RESID 133 (L): CB 42.026 42.026 41.069 0.957 RESID 133 (L): H 7.660 7.660 7.728 -0.068 RESID 134 (G): N 105.830 105.830 105.015 0.815 RESID 134 (G): C 176.033 176.033 175.735 0.298 RESID 134 (G): CA 47.300 47.300 47.352 -0.052 RESID 134 (G): H 8.645 8.645 8.786 -0.141 RESID 135 (E): N 123.418 123.418 120.448 2.970 RESID 135 (E): HA 4.162 4.162 4.140 0.022 RESID 135 (E): C 179.586 179.586 178.527 1.059 RESID 135 (E): CA 59.062 59.062 58.451 0.611 RESID 135 (E): CB 29.711 29.711 29.504 0.207 RESID 135 (E): H 7.631 7.631 7.829 -0.198 RESID 136 (L): N 122.139 122.139 120.760 1.379 RESID 136 (L): HA 3.695 3.695 3.951 -0.256 RESID 136 (L): C 177.748 177.748 178.471 -0.723 RESID 136 (L): CA 57.835 57.835 57.433 0.402 RESID 136 (L): CB 39.188 39.188 41.129 -1.941 RESID 136 (L): H 7.799 7.799 8.115 -0.316 RESID 137 (Q): N 118.421 118.421 116.730 1.691 RESID 137 (Q): HA 3.669 3.669 3.776 -0.107 RESID 137 (Q): C 178.731 178.731 177.607 1.124 RESID 137 (Q): CA 60.022 60.022 57.996 2.026 RESID 137 (Q): CB 28.433 28.433 27.678 0.755 RESID 137 (Q): H 9.050 9.050 7.913 1.137 RESID 138 (D): N 119.712 119.712 116.588 3.124 RESID 138 (D): HA 4.324 4.324 4.477 -0.153 RESID 138 (D): C 177.749 177.749 177.303 0.446 RESID 138 (D): CA 57.530 57.530 55.740 1.790 RESID 138 (D): CB 40.716 40.716 41.218 -0.502 RESID 138 (D): H 7.968 7.968 7.449 0.519 RESID 139 (E): N 122.678 122.678 121.591 1.087 RESID 139 (E): HA 3.955 3.955 4.218 -0.263 RESID 139 (E): C 177.616 177.616 177.772 -0.156 RESID 139 (E): CA 59.675 59.675 59.085 0.590 RESID 139 (E): CB 31.055 31.055 30.091 0.964 RESID 139 (E): H 7.933 7.933 7.304 0.629 RESID 140 (A): N 120.408 120.408 120.637 -0.229 RESID 140 (A): HA 2.521 2.521 2.532 -0.011 RESID 140 (A): C 179.032 179.032 178.768 0.264 RESID 140 (A): CA 54.548 54.548 54.144 0.404 RESID 140 (A): CB 18.714 18.714 17.433 1.281 RESID 140 (A): H 8.873 8.873 8.147 0.726 RESID 141 (R): N 117.305 117.305 117.569 -0.264 RESID 141 (R): HA 3.742 3.742 4.018 -0.276 RESID 141 (R): C 179.049 179.049 178.730 0.319 RESID 141 (R): CA 59.292 59.292 58.620 0.672 RESID 141 (R): CB 29.943 29.943 30.089 -0.146 RESID 141 (R): H 8.019 8.019 7.811 0.208 RESID 142 (N): N 116.961 116.961 116.901 0.060 RESID 142 (N): HA 4.336 4.336 4.453 -0.117 RESID 142 (N): C 177.219 177.219 176.741 0.478 RESID 142 (N): CA 56.168 56.168 55.477 0.691 RESID 142 (N): CB 39.222 39.222 38.134 1.088 RESID 142 (N): H 7.723 7.723 8.000 -0.277 RESID 143 (R): N 116.318 116.318 118.499 -2.181 RESID 143 (R): HA 4.001 4.001 4.379 -0.378 RESID 143 (R): C 177.773 177.773 178.108 -0.335 RESID 143 (R): CA 57.554 57.554 57.144 0.410 RESID 143 (R): CB 31.080 31.080 30.507 0.573 RESID 143 (R): H 8.141 8.141 8.019 0.122 RESID 144 (C): N 112.833 112.833 116.447 -3.614 RESID 144 (C): HA 4.313 4.313 4.408 -0.095 RESID 144 (C): C 175.801 175.801 175.612 0.189 RESID 144 (C): CA 59.159 59.159 61.541 -2.381 RESID 144 (C): CB 28.555 28.555 27.996 0.559 RESID 144 (C): H 8.025 8.025 8.015 0.010 RESID 145 (G): N 107.562 107.562 108.001 -0.439 RESID 145 (G): C 174.284 174.284 173.294 0.990 RESID 145 (G): CA 46.023 46.023 45.051 0.972 RESID 145 (G): H 7.594 7.594 7.935 -0.341 RESID 146 (W): N 117.830 117.830 120.481 -2.651 RESID 146 (W): HA 4.716 4.716 4.987 -0.271 RESID 146 (W): C 175.221 175.221 174.707 0.514 RESID 146 (W): CA 55.637 55.637 55.336 0.302 RESID 146 (W): CB 29.723 29.723 30.233 -0.510 RESID 146 (W): H 7.402 7.402 7.705 -0.303 RESID 147 (D): N 119.226 119.226 119.633 -0.407 RESID 147 (D): HA 4.523 4.523 4.628 -0.105 RESID 147 (D): C 175.947 175.947 175.697 0.250 RESID 147 (D): CA 54.157 54.157 52.502 1.655 RESID 147 (D): CB 40.484 40.484 39.227 1.257 RESID 147 (D): H 8.595 8.595 8.393 0.202 RESID 148 (I): N 121.747 121.747 120.155 1.592 RESID 148 (I): HA 3.683 3.683 3.297 0.386 RESID 148 (I): C 175.837 175.837 176.509 -0.672 RESID 148 (I): CA 61.348 61.348 62.073 -0.725 RESID 148 (I): CB 38.323 38.323 37.100 1.223 RESID 148 (I): H 7.697 7.697 6.920 0.777 RESID 149 (A): N 125.370 125.370 119.532 5.838 RESID 149 (A): HA 4.274 4.274 4.058 0.216 RESID 149 (A): C 177.665 177.665 177.807 -0.142 RESID 149 (A): CA 52.402 52.402 53.858 -1.456 RESID 149 (A): CB 19.439 19.439 18.801 0.638 RESID 149 (A): H 8.122 8.122 8.135 -0.013 RESID 150 (G): N 107.255 107.255 103.826 3.429 RESID 150 (G): C 173.228 173.228 172.910 0.318 RESID 150 (G): CA 44.969 44.969 44.405 0.564 RESID 150 (G): H 7.981 7.981 7.380 0.601 RESID 151 (D): N 121.130 121.130 121.173 -0.043 RESID 151 (D): HA 4.789 4.789 4.601 0.188 RESID 151 (D): CA 52.113 52.113 52.789 -0.676 RESID 151 (D): CB 41.415 41.415 41.299 0.116 RESID 151 (D): H 8.130 8.130 8.083 0.047 RESID 152 (P): HA 4.353 4.353 4.389 -0.036 RESID 152 (P): C 177.633 177.633 176.730 0.903 RESID 152 (P): CA 63.980 63.980 63.221 0.758 RESID 152 (P): CB 31.921 31.921 32.526 -0.605 RESID 153 (G): N 108.092 108.092 107.369 0.723 RESID 153 (G): C 174.336 174.336 175.032 -0.696 RESID 153 (G): CA 45.403 45.403 44.844 0.559 RESID 153 (G): H 8.498 8.498 8.012 0.486 RESID 154 (S): N 115.423 115.423 119.407 -3.984 RESID 154 (S): HA 4.420 4.420 4.573 -0.153 RESID 154 (S): C 174.223 174.223 173.319 0.904 RESID 154 (S): CA 58.449 58.449 57.834 0.615 RESID 154 (S): CB 63.971 63.971 62.553 1.418 RESID 154 (S): H 7.939 7.939 8.322 -0.383 RESID 155 (I): N 122.386 122.386 122.448 -0.062 RESID 155 (I): HA 4.156 4.156 4.247 -0.091 RESID 155 (I): C 175.269 175.269 175.073 0.196 RESID 155 (I): CA 61.377 61.377 59.922 1.454 RESID 155 (I): CB 38.498 38.498 39.481 -0.983 RESID 155 (I): H 7.971 7.971 8.062 -0.091 N HA C CA CB H RESID 2 (A): 2.222 -0.171 0.811 0.815 -1.251 0.153 RESID 3 (C): -1.541 -0.090 0.753 0.194 2.849 -0.209 RESID 4 (T): -1.342 -0.001 1.780 -0.065 -1.913 0.657 RESID 5 (G): 0.428 ----- ----- 0.086 ----- -0.114 RESID 6 (P): ----- -0.360 -0.224 1.117 -1.089 ----- RESID 7 (S): 4.999 0.046 -1.551 -0.050 0.388 0.280 RESID 8 (L): -0.683 -0.174 ----- 0.073 -1.001 1.213 RESID 9 (P): ----- -0.345 1.036 0.864 -0.612 ----- RESID 10 (S): -0.649 0.105 0.027 0.350 -0.161 -0.588 RESID 11 (A): 3.801 -0.185 -0.444 0.466 -0.845 0.497 RESID 12 (F): -2.149 -0.116 1.094 0.668 -0.397 -0.573 RESID 13 (D): -1.191 -0.098 0.733 -0.344 -0.630 -0.309 RESID 14 (I): 4.015 -0.168 1.366 0.879 -0.353 0.111 RESID 15 (L): -3.008 -0.261 -0.348 -0.138 0.463 0.057 RESID 16 (G): -2.563 ----- 0.339 0.612 ----- 0.301 RESID 17 (A): -0.121 -0.115 0.546 -0.029 0.643 0.119 RESID 18 (A): -0.985 -0.165 1.381 1.095 -1.464 0.055 RESID 19 (G): -0.801 ----- -0.254 -1.343 ----- 0.019 RESID 20 (Q): -3.037 -0.038 -0.270 0.852 0.449 -0.236 RESID 21 (D): -0.420 -0.107 1.444 0.458 0.241 -0.012 RESID 22 (K): 2.905 0.066 0.452 -1.470 -1.140 -0.092 RESID 23 (L): -0.727 -0.051 0.026 0.783 0.174 0.511 RESID 24 (L): 0.624 0.140 0.426 0.463 1.580 1.124 RESID 25 (Y): 0.508 0.194 0.144 -0.114 -0.358 -1.044 RESID 26 (L): 2.449 0.813 -1.056 0.186 0.982 0.994 RESID 27 (K): 0.784 -0.206 -2.162 0.738 0.244 0.385 RESID 28 (H): -2.088 0.012 1.737 0.051 0.542 -0.934 RESID 29 (K): 2.097 -0.408 0.071 1.124 0.222 0.624 RESID 30 (L): -4.655 0.270 -2.285 -0.990 0.719 0.125 RESID 31 (K): 0.076 -0.319 -1.001 -1.746 -0.242 -0.627 RESID 32 (T): 0.304 -0.158 ----- -0.151 -0.227 -0.204 RESID 33 (P): ----- -0.249 0.860 0.792 -0.161 ----- RESID 34 (R): 3.169 0.031 ----- 0.804 3.063 0.025 RESID 35 (P): ----- -0.105 0.699 0.013 1.767 ----- RESID 36 (G): -2.687 ----- 0.256 1.405 ----- 0.302 RESID 37 (C): -3.062 0.225 0.327 -2.296 -0.259 -0.133 RESID 38 (Q): 0.231 -0.228 0.034 2.394 -1.082 0.285 RESID 39 (G): 1.481 ----- -0.502 -0.440 ----- 0.352 RESID 40 (Q): -0.517 -0.262 -0.703 0.115 -0.183 0.111 RESID 41 (D): -1.378 0.076 0.334 -1.129 -0.857 -0.318 RESID 42 (L): 5.345 -0.127 -0.696 -0.387 -0.546 0.132 RESID 43 (L): -1.375 0.348 -0.051 0.375 -0.689 0.557 RESID 44 (H): 0.887 -0.242 -0.709 3.025 -0.519 0.233 RESID 45 (A): 0.076 -0.370 1.082 1.883 -1.450 -0.453 RESID 46 (M): 0.191 -0.498 1.017 3.332 1.212 0.323 RESID 47 (V): 0.577 -0.325 0.160 2.512 -0.299 0.543 RESID 48 (L): -1.503 -0.070 0.368 0.525 0.953 0.432 RESID 49 (L): -0.265 -0.135 2.383 0.205 -0.168 -0.208 RESID 50 (K): 3.528 0.014 0.149 -1.967 -0.747 0.107 RESID 51 (L): 3.132 -0.109 -0.951 -0.131 0.849 0.747 RESID 52 (G): 2.425 ----- 1.291 1.055 ----- -0.282 RESID 53 (Q): 4.725 -0.074 0.051 0.134 -2.768 0.028 RESID 54 (E): -2.561 -0.278 1.270 1.667 0.984 -1.016 RESID 55 (T): 0.540 -0.100 0.099 0.464 -0.103 0.187 RESID 56 (E): 2.564 -0.364 1.695 1.629 -0.440 1.105 RESID 57 (A): -0.781 0.057 -0.519 0.417 0.544 0.915 RESID 58 (R): -0.099 -0.171 0.822 1.258 -0.098 0.318 RESID 59 (I): 0.143 0.118 1.202 0.169 0.477 0.158 RESID 60 (S): 2.526 0.056 -0.176 0.998 -0.120 -0.369 RESID 61 (L): -2.913 -0.073 0.868 -0.228 -0.558 0.591 RESID 62 (E): 5.220 0.054 1.847 1.028 -0.848 -0.327 RESID 63 (A): 0.040 -0.081 0.915 1.318 -1.125 -0.472 RESID 64 (L): -0.679 -0.069 0.600 0.190 1.367 -0.360 RESID 65 (K): -3.809 0.049 -1.740 0.613 0.640 -1.339 RESID 66 (A): 3.023 -0.217 0.712 1.914 0.011 0.549 RESID 67 (D): 1.880 -0.059 1.716 -0.488 -1.584 0.803 RESID 68 (A): 2.130 -0.387 2.036 1.478 -0.359 0.259 RESID 69 (V): 0.600 -0.184 -0.081 1.655 -0.112 0.139 RESID 70 (A): 0.992 -0.265 1.334 0.701 0.472 -0.451 RESID 71 (R): -1.344 -0.127 0.572 1.784 0.712 -0.063 RESID 72 (L): 2.493 -0.129 0.615 1.168 -0.394 -0.138 RESID 73 (V): 0.671 -0.333 0.822 0.752 -0.034 -0.203 RESID 74 (A): -0.888 -0.369 0.756 -0.710 -0.669 0.401 RESID 75 (R): 1.378 -0.172 0.004 1.063 0.750 0.273 RESID 76 (Q): -3.307 -0.044 2.049 -0.494 -0.555 0.312 RESID 77 (W): -2.974 0.113 -1.939 0.656 0.079 0.494 RESID 78 (A): -1.010 0.679 -1.382 -3.271 2.079 -0.297 RESID 79 (G): 2.023 ----- -0.402 1.755 ----- 0.159 RESID 80 (V): 1.039 0.156 -1.504 -1.413 -0.311 -0.624 RESID 81 (D): 1.225 0.078 -0.139 0.003 1.900 -0.116 RESID 82 (S): -0.936 0.378 -0.045 -1.982 1.098 -0.090 RESID 83 (T): -0.917 -0.066 0.350 -0.488 0.312 -0.019 RESID 84 (E): 1.497 -0.302 0.506 0.572 -0.099 0.364 RESID 85 (D): 2.385 -0.082 ----- 0.333 0.134 -0.023 RESID 86 (P): ----- -0.013 0.244 0.133 -0.011 ----- RESID 87 (E): -0.733 0.230 0.010 -0.729 1.445 0.256 RESID 88 (E): -1.567 0.167 ----- -0.852 -0.096 -0.080 RESID 89 (P): ----- 0.025 ----- 0.033 0.348 ----- RESID 90 (P): ----- 0.027 2.026 -0.172 0.045 ----- RESID 91 (D): 0.336 0.070 0.319 1.242 0.722 0.329 RESID 92 (V): 0.582 0.237 -0.173 -1.231 -0.101 0.492 RESID 93 (S): 2.676 -0.468 1.568 2.392 -1.665 0.800 RESID 94 (W): 3.154 0.059 0.004 -1.258 1.492 -0.669 RESID 95 (A): 2.442 0.052 0.495 0.680 0.544 -0.149 RESID 96 (V): -1.821 -0.196 -0.641 1.263 0.254 1.315 RESID 97 (A): 1.106 -0.154 -1.233 1.260 -3.992 -0.928 RESID 98 (R): -1.462 -0.308 0.944 1.650 -0.164 -0.171 RESID 99 (L): -3.585 -0.155 0.932 0.574 0.317 0.464 RESID 100 (Y): 0.021 -0.296 0.765 1.750 0.186 0.268 RESID 101 (H): 1.737 0.197 0.294 1.891 2.028 0.620 RESID 102 (L): 1.599 -0.162 0.803 1.544 -0.177 -0.002 RESID 103 (L): -3.267 -0.120 0.622 0.615 1.124 1.027 RESID 104 (A): 2.784 -0.113 4.720 0.931 -1.129 0.231 RESID 105 (E): 5.690 -0.290 1.152 1.494 0.489 0.374 RESID 106 (E): -2.166 0.135 -1.482 -1.351 -0.428 -0.614 RESID 107 (K): -0.540 0.013 0.054 0.729 -1.044 0.233 RESID 108 (L): 0.320 -0.069 -1.110 -0.174 -0.873 0.595 RESID 109 (C): -3.479 -0.014 ----- -0.311 0.528 -0.048 RESID 110 (P): ----- 0.044 -0.271 0.261 -0.409 ----- RESID 111 (A): 4.948 -0.082 0.136 1.129 -0.247 0.381 RESID 112 (S): -3.623 0.057 0.406 -0.687 -0.848 0.161 RESID 113 (L): -0.689 0.283 0.811 -0.605 1.193 -0.198 RESID 114 (R): 1.151 0.231 -0.115 0.209 -2.028 -0.799 RESID 115 (D): 2.186 -0.070 0.240 1.143 -0.082 -0.274 RESID 116 (V): -2.159 0.144 0.178 -0.288 1.065 -0.162 RESID 117 (A): -0.024 -0.201 2.277 0.914 -0.261 -0.064 RESID 118 (Y): 0.450 -0.039 -0.026 4.893 0.424 1.225 RESID 119 (Q): 1.697 0.134 0.874 0.477 -0.180 -0.108 RESID 120 (E): 1.935 0.191 0.972 -0.569 -0.123 0.421 RESID 121 (A): 3.811 0.042 -0.700 0.258 -1.711 0.607 RESID 122 (V): 0.190 -0.313 0.693 1.569 0.488 0.260 RESID 123 (R): 1.373 -0.265 0.755 2.003 1.280 -0.128 RESID 124 (T): 1.532 -0.200 0.128 1.049 -0.138 0.597 RESID 125 (L): 2.306 -0.291 1.369 4.449 -0.401 1.129 RESID 126 (S): -0.033 0.351 0.880 0.181 -0.208 0.536 RESID 127 (S): -1.154 0.105 -1.542 0.139 -0.141 -0.568 RESID 128 (R): -1.860 0.390 -1.200 -1.521 0.626 -0.463 RESID 129 (D): 1.521 0.046 -0.070 -0.120 -0.533 -0.287 RESID 130 (D): 0.388 0.182 1.101 0.182 3.507 0.228 RESID 131 (H): 7.121 0.207 1.299 0.564 -0.859 0.753 RESID 132 (R): 4.058 -0.068 -0.885 0.090 -0.905 1.468 RESID 133 (L): -3.362 -0.270 -0.654 0.144 0.957 -0.068 RESID 134 (G): 0.815 ----- 0.298 -0.052 ----- -0.141 RESID 135 (E): 2.970 0.022 1.059 0.611 0.207 -0.198 RESID 136 (L): 1.379 -0.256 -0.723 0.402 -1.941 -0.316 RESID 137 (Q): 1.691 -0.107 1.124 2.026 0.755 1.137 RESID 138 (D): 3.124 -0.153 0.446 1.790 -0.502 0.519 RESID 139 (E): 1.087 -0.263 -0.156 0.590 0.964 0.629 RESID 140 (A): -0.229 -0.011 0.264 0.404 1.281 0.726 RESID 141 (R): -0.264 -0.276 0.319 0.672 -0.146 0.208 RESID 142 (N): 0.060 -0.117 0.478 0.691 1.088 -0.277 RESID 143 (R): -2.181 -0.378 -0.335 0.410 0.573 0.122 RESID 144 (C): -3.614 -0.095 0.189 -2.381 0.559 0.010 RESID 145 (G): -0.439 ----- 0.990 0.972 ----- -0.341 RESID 146 (W): -2.651 -0.271 0.514 0.302 -0.510 -0.303 RESID 147 (D): -0.407 -0.105 0.250 1.655 1.257 0.202 RESID 148 (I): 1.592 0.386 -0.672 -0.725 1.223 0.777 RESID 149 (A): 5.838 0.216 -0.142 -1.456 0.638 -0.013 RESID 150 (G): 3.429 ----- 0.318 0.564 ----- 0.601 RESID 151 (D): -0.043 0.188 ----- -0.676 0.116 0.047 RESID 152 (P): ----- -0.036 0.903 0.758 -0.605 ----- RESID 153 (G): 0.723 ----- -0.696 0.559 ----- 0.486 RESID 154 (S): -3.984 -0.153 0.904 0.615 1.418 -0.383 RESID 155 (I): -0.062 -0.091 0.196 1.454 -0.983 -0.091 DATA CS_STAT_INFO N RMS: 2.339 ppm Count: 146 Average Difference: -0.402 +/- 2.313 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 166 Average Difference: 0.031 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 146 Average Difference: -0.315 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 155 Average Difference: -0.447 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 144 Average Difference: -0.048 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 146 Average Difference: -0.127 +/- 0.504 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 121.880 0.698 RESID 1 (M): HA 4.438 4.438 4.713 -0.275 RESID 1 (M): C 175.498 175.498 175.850 -0.352 RESID 1 (M): CA 55.209 55.209 55.053 0.156 RESID 1 (M): CB 33.127 33.127 33.411 -0.284 RESID 1 (M): H 8.334 8.334 8.566 -0.232 RESID 2 (A): N 125.676 125.676 127.145 -1.469 RESID 2 (A): HA 4.321 4.321 4.531 -0.210 RESID 2 (A): C 177.475 177.475 176.803 0.672 RESID 2 (A): CA 52.543 52.543 51.455 1.088 RESID 2 (A): CB 19.224 19.224 19.677 -0.453 RESID 2 (A): H 8.413 8.413 8.545 -0.132 RESID 3 (C): N 118.706 118.706 120.726 -2.020 RESID 3 (C): HA 4.582 4.582 4.655 -0.073 RESID 3 (C): C 174.779 174.779 174.342 0.437 RESID 3 (C): CA 58.348 58.348 58.937 -0.589 RESID 3 (C): CB 28.183 28.183 25.945 2.238 RESID 3 (C): H 8.396 8.396 8.346 0.050 RESID 4 (T): N 115.763 115.763 119.005 -3.242 RESID 4 (T): HA 4.377 4.377 4.624 -0.247 RESID 4 (T): C 174.653 174.653 173.581 1.072 RESID 4 (T): CA 61.719 61.719 60.747 0.972 RESID 4 (T): CB 69.767 69.767 70.383 -0.616 RESID 4 (T): H 8.211 8.211 8.091 0.120 RESID 5 (G): N 110.808 110.808 108.277 2.531 RESID 5 (G): CA 44.433 44.433 45.529 -1.096 RESID 5 (G): H 8.222 8.222 8.549 -0.327 RESID 6 (P): HA 4.189 4.189 4.572 -0.383 RESID 6 (P): C 175.723 175.723 175.801 -0.078 RESID 6 (P): CA 63.210 63.210 62.517 0.693 RESID 6 (P): CB 31.090 31.090 33.145 -2.055 RESID 7 (S): N 115.811 115.811 110.847 4.964 RESID 7 (S): HA 4.607 4.607 4.608 -0.001 RESID 7 (S): C 173.309 173.309 175.146 -1.837 RESID 7 (S): CA 57.647 57.647 57.449 0.198 RESID 7 (S): CB 65.566 65.566 65.197 0.369 RESID 7 (S): H 8.078 8.078 7.950 0.128 RESID 8 (L): N 121.865 121.865 123.812 -1.947 RESID 8 (L): HA 4.303 4.303 4.523 -0.220 RESID 8 (L): CA 59.649 59.649 59.605 0.043 RESID 8 (L): CB 39.579 39.579 41.220 -1.641 RESID 8 (L): H 9.890 9.890 8.854 1.036 RESID 9 (P): HA 4.561 4.561 4.954 -0.393 RESID 9 (P): C 179.805 179.805 178.605 1.200 RESID 9 (P): CA 66.441 66.441 65.616 0.825 RESID 9 (P): CB 31.042 31.042 31.361 -0.319 RESID 10 (S): N 114.120 114.120 116.010 -1.890 RESID 10 (S): HA 4.356 4.356 4.293 0.063 RESID 10 (S): C 176.255 176.255 176.709 -0.454 RESID 10 (S): CA 62.273 62.273 62.156 0.117 RESID 10 (S): CB 62.789 62.789 62.549 0.240 RESID 10 (S): H 7.984 7.984 8.580 -0.596 RESID 11 (A): N 126.630 126.630 122.887 3.743 RESID 11 (A): HA 3.749 3.749 3.865 -0.116 RESID 11 (A): C 179.178 179.178 179.617 -0.439 RESID 11 (A): CA 55.193 55.193 54.598 0.595 RESID 11 (A): CB 17.365 17.365 18.088 -0.723 RESID 11 (A): H 8.407 8.407 7.823 0.584 RESID 12 (F): N 116.698 116.698 118.754 -2.056 RESID 12 (F): HA 3.937 3.937 4.159 -0.222 RESID 12 (F): C 178.386 178.386 177.292 1.094 RESID 12 (F): CA 62.011 62.011 60.304 1.706 RESID 12 (F): CB 38.775 38.775 39.297 -0.522 RESID 12 (F): H 7.743 7.743 8.262 -0.519 RESID 13 (D): N 119.884 119.884 120.602 -0.718 RESID 13 (D): HA 4.402 4.402 4.529 -0.127 RESID 13 (D): C 179.625 179.625 178.175 1.450 RESID 13 (D): CA 57.354 57.354 57.510 -0.156 RESID 13 (D): CB 40.257 40.257 41.049 -0.792 RESID 13 (D): H 7.914 7.914 8.485 -0.571 RESID 14 (I): N 123.303 123.303 118.740 4.563 RESID 14 (I): HA 3.640 3.640 3.832 -0.192 RESID 14 (I): C 179.123 179.123 178.457 0.666 RESID 14 (I): CA 65.438 65.438 64.202 1.236 RESID 14 (I): CB 37.466 37.466 38.067 -0.601 RESID 14 (I): H 8.115 8.115 7.785 0.330 RESID 15 (L): N 118.621 118.621 122.217 -3.596 RESID 15 (L): HA 3.846 3.846 3.865 -0.019 RESID 15 (L): C 178.603 178.603 178.876 -0.273 RESID 15 (L): CA 57.504 57.504 58.193 -0.689 RESID 15 (L): CB 42.035 42.035 41.695 0.340 RESID 15 (L): H 7.648 7.648 7.586 0.062 RESID 16 (G): N 103.419 103.419 103.925 -0.506 RESID 16 (G): C 175.087 175.087 174.239 0.848 RESID 16 (G): CA 46.778 46.778 45.755 1.023 RESID 16 (G): H 8.219 8.219 7.926 0.293 RESID 17 (A): N 121.895 121.895 121.921 -0.026 RESID 17 (A): HA 4.381 4.381 4.678 -0.297 RESID 17 (A): C 178.051 178.051 176.928 1.123 RESID 17 (A): CA 52.239 52.239 51.461 0.778 RESID 17 (A): CB 18.869 18.869 18.993 -0.124 RESID 17 (A): H 7.607 7.607 7.479 0.128 RESID 18 (A): N 121.318 121.318 122.530 -1.212 RESID 18 (A): HA 4.120 4.120 4.429 -0.309 RESID 18 (A): C 178.427 178.427 176.707 1.720 RESID 18 (A): CA 54.002 54.002 52.568 1.434 RESID 18 (A): CB 19.091 19.091 21.038 -1.947 RESID 18 (A): H 7.474 7.474 7.752 -0.278 RESID 19 (G): N 104.401 104.401 106.324 -1.923 RESID 19 (G): C 173.477 173.477 173.595 -0.118 RESID 19 (G): CA 44.041 44.041 45.455 -1.414 RESID 19 (G): H 7.624 7.624 7.522 0.102 RESID 20 (Q): N 120.141 120.141 122.646 -2.505 RESID 20 (Q): HA 3.810 3.810 3.864 -0.054 RESID 20 (Q): C 177.255 177.255 177.338 -0.083 RESID 20 (Q): CA 60.028 60.028 59.261 0.767 RESID 20 (Q): CB 29.092 29.092 28.649 0.443 RESID 20 (Q): H 8.553 8.553 8.624 -0.071 RESID 21 (D): N 116.957 116.957 117.351 -0.394 RESID 21 (D): HA 4.353 4.353 4.281 0.072 RESID 21 (D): C 179.392 179.392 178.078 1.314 RESID 21 (D): CA 57.833 57.833 57.327 0.506 RESID 21 (D): CB 39.786 39.786 39.259 0.527 RESID 21 (D): H 8.523 8.523 8.710 -0.187 RESID 22 (K): N 121.936 121.936 119.006 2.930 RESID 22 (K): HA 4.311 4.311 4.257 0.054 RESID 22 (K): C 178.862 178.862 178.610 0.252 RESID 22 (K): CA 57.487 57.487 58.919 -1.432 RESID 22 (K): CB 30.907 30.907 32.078 -1.171 RESID 22 (K): H 8.155 8.155 8.246 -0.091 RESID 23 (L): N 119.132 119.132 120.063 -0.931 RESID 23 (L): HA 4.001 4.001 4.097 -0.096 RESID 23 (L): C 178.787 178.787 178.553 0.234 RESID 23 (L): CA 58.360 58.360 57.037 1.323 RESID 23 (L): CB 41.243 41.243 40.900 0.343 RESID 23 (L): H 8.174 8.174 7.993 0.181 RESID 24 (L): N 120.186 120.186 119.303 0.883 RESID 24 (L): HA 3.930 3.930 3.654 0.276 RESID 24 (L): C 179.604 179.604 179.085 0.519 RESID 24 (L): CA 58.249 58.249 58.159 0.090 RESID 24 (L): CB 41.648 41.648 41.382 0.266 RESID 24 (L): H 8.628 8.628 7.511 1.117 RESID 25 (Y): N 121.109 121.109 119.013 2.096 RESID 25 (Y): HA 4.420 4.420 4.212 0.208 RESID 25 (Y): C 178.204 178.204 177.606 0.598 RESID 25 (Y): CA 60.727 60.727 61.031 -0.303 RESID 25 (Y): CB 37.439 37.439 37.987 -0.548 RESID 25 (Y): H 7.720 7.720 8.698 -0.978 RESID 26 (L): N 121.381 121.381 118.977 2.404 RESID 26 (L): HA 3.722 3.722 3.003 0.719 RESID 26 (L): C 177.963 177.963 178.843 -0.880 RESID 26 (L): CA 57.609 57.609 57.681 -0.071 RESID 26 (L): CB 42.090 42.090 41.411 0.679 RESID 26 (L): H 8.533 8.533 7.717 0.816 RESID 27 (K): N 120.589 120.589 119.340 1.249 RESID 27 (K): HA 3.648 3.648 3.804 -0.156 RESID 27 (K): C 176.817 176.817 178.856 -2.039 RESID 27 (K): CA 59.880 59.880 59.353 0.527 RESID 27 (K): CB 32.131 32.131 31.918 0.213 RESID 27 (K): H 8.695 8.695 7.995 0.700 RESID 28 (H): N 113.296 113.296 115.907 -2.611 RESID 28 (H): HA 4.396 4.396 4.285 0.111 RESID 28 (H): C 177.753 177.753 177.005 0.748 RESID 28 (H): CA 58.518 58.518 58.930 -0.412 RESID 28 (H): CB 30.131 30.131 29.451 0.680 RESID 28 (H): H 7.097 7.097 8.175 -1.078 RESID 29 (K): N 120.962 120.962 118.269 2.693 RESID 29 (K): HA 3.833 3.833 4.176 -0.343 RESID 29 (K): C 178.988 178.988 178.669 0.319 RESID 29 (K): CA 59.001 59.001 58.154 0.847 RESID 29 (K): CB 33.765 33.765 33.090 0.675 RESID 29 (K): H 8.326 8.326 7.708 0.618 RESID 30 (L): N 113.735 113.735 119.673 -5.938 RESID 30 (L): HA 4.148 4.148 3.857 0.291 RESID 30 (L): C 175.849 175.849 177.979 -2.130 RESID 30 (L): CA 55.251 55.251 57.154 -1.903 RESID 30 (L): CB 41.460 41.460 41.131 0.329 RESID 30 (L): H 8.390 8.390 8.217 0.173 RESID 31 (K): N 116.451 116.451 116.724 -0.273 RESID 31 (K): HA 3.640 3.640 3.878 -0.238 RESID 31 (K): C 176.422 176.422 177.372 -0.950 RESID 31 (K): CA 56.562 56.562 58.282 -1.720 RESID 31 (K): CB 32.147 32.147 32.155 -0.008 RESID 31 (K): H 6.864 6.864 8.029 -1.165 RESID 32 (T): N 116.245 116.245 116.061 0.184 RESID 32 (T): HA 4.492 4.492 4.641 -0.149 RESID 32 (T): CA 59.774 59.774 59.267 0.506 RESID 32 (T): CB 69.772 69.772 69.991 -0.219 RESID 32 (T): H 7.208 7.208 7.462 -0.254 RESID 33 (P): HA 4.228 4.228 4.586 -0.358 RESID 33 (P): C 176.358 176.358 175.821 0.537 RESID 33 (P): CA 63.381 63.381 62.443 0.938 RESID 33 (P): CB 32.235 32.235 32.572 -0.337 RESID 34 (R): N 123.301 123.301 119.358 3.943 RESID 34 (R): HA 4.740 4.740 4.703 0.037 RESID 34 (R): CA 53.276 53.276 53.136 0.140 RESID 34 (R): CB 32.121 32.121 28.948 3.174 RESID 34 (R): H 8.454 8.454 8.489 -0.035 RESID 35 (P): HA 4.337 4.337 4.443 -0.106 RESID 35 (P): C 177.915 177.915 177.284 0.631 RESID 35 (P): CA 63.486 63.486 63.386 0.100 RESID 35 (P): CB 31.830 31.830 30.062 1.768 RESID 36 (G): N 110.579 110.579 113.649 -3.070 RESID 36 (G): C 174.396 174.396 174.014 0.382 RESID 36 (G): CA 45.990 45.990 44.590 1.400 RESID 36 (G): H 8.818 8.818 8.530 0.288 RESID 37 (C): N 118.222 118.222 120.079 -1.857 RESID 37 (C): HA 4.696 4.696 4.641 0.055 RESID 37 (C): C 174.123 174.123 174.771 -0.648 RESID 37 (C): CA 58.205 58.205 59.397 -1.192 RESID 37 (C): CB 27.965 27.965 28.459 -0.494 RESID 37 (C): H 7.714 7.714 7.904 -0.190 RESID 38 (Q): N 123.427 123.427 124.341 -0.914 RESID 38 (Q): HA 4.305 4.305 4.517 -0.212 RESID 38 (Q): C 176.276 176.276 175.874 0.402 RESID 38 (Q): CA 57.749 57.749 56.103 1.646 RESID 38 (Q): CB 28.685 28.685 29.785 -1.100 RESID 38 (Q): H 8.822 8.822 8.702 0.120 RESID 39 (G): N 109.239 109.239 107.654 1.585 RESID 39 (G): C 174.870 174.870 175.261 -0.391 RESID 39 (G): CA 45.151 45.151 45.657 -0.506 RESID 39 (G): H 8.804 8.804 8.473 0.331 RESID 40 (Q): N 119.686 119.686 120.300 -0.614 RESID 40 (Q): HA 3.808 3.808 4.030 -0.222 RESID 40 (Q): C 176.371 176.371 177.043 -0.672 RESID 40 (Q): CA 59.556 59.556 59.512 0.044 RESID 40 (Q): CB 28.727 28.727 28.797 -0.070 RESID 40 (Q): H 8.393 8.393 8.256 0.137 RESID 41 (D): N 118.745 118.745 119.241 -0.496 RESID 41 (D): HA 4.423 4.423 4.345 0.078 RESID 41 (D): C 178.998 178.998 178.106 0.892 RESID 41 (D): CA 56.380 56.380 57.500 -1.120 RESID 41 (D): CB 39.338 39.338 40.393 -1.055 RESID 41 (D): H 8.378 8.378 8.543 -0.165 RESID 42 (L): N 124.709 124.709 119.569 5.140 RESID 42 (L): HA 3.943 3.943 4.029 -0.086 RESID 42 (L): C 177.927 177.927 179.137 -1.210 RESID 42 (L): CA 57.422 57.422 57.794 -0.372 RESID 42 (L): CB 41.248 41.248 41.337 -0.089 RESID 42 (L): H 8.112 8.112 7.829 0.283 RESID 43 (L): N 118.567 118.567 119.554 -0.987 RESID 43 (L): HA 4.106 4.106 3.662 0.444 RESID 43 (L): C 178.079 178.079 178.345 -0.266 RESID 43 (L): CA 57.399 57.399 56.973 0.426 RESID 43 (L): CB 40.594 40.594 41.399 -0.805 RESID 43 (L): H 8.000 8.000 7.222 0.778 RESID 44 (H): N 118.301 118.301 117.019 1.282 RESID 44 (H): HA 3.696 3.696 3.969 -0.273 RESID 44 (H): C 175.892 175.892 176.598 -0.706 RESID 44 (H): CA 61.411 61.411 58.407 3.004 RESID 44 (H): CB 29.643 29.643 30.212 -0.569 RESID 44 (H): H 8.680 8.680 8.464 0.216 RESID 45 (A): N 119.693 119.693 119.142 0.551 RESID 45 (A): HA 3.833 3.833 4.297 -0.464 RESID 45 (A): C 179.114 179.114 177.876 1.238 RESID 45 (A): CA 55.773 55.773 53.651 2.122 RESID 45 (A): CB 17.386 17.386 19.159 -1.773 RESID 45 (A): H 7.446 7.446 7.555 -0.109 RESID 46 (M): N 116.005 116.005 116.212 -0.207 RESID 46 (M): HA 3.775 3.775 4.160 -0.385 RESID 46 (M): C 177.728 177.728 176.682 1.046 RESID 46 (M): CA 60.106 60.106 56.583 3.523 RESID 46 (M): CB 33.824 33.824 32.204 1.620 RESID 46 (M): H 7.864 7.864 7.572 0.292 RESID 47 (V): N 121.171 121.171 120.800 0.371 RESID 47 (V): HA 3.244 3.244 3.594 -0.350 RESID 47 (V): C 177.376 177.376 177.039 0.337 RESID 47 (V): CA 67.275 67.275 65.176 2.099 RESID 47 (V): CB 31.207 31.207 31.842 -0.635 RESID 47 (V): H 8.403 8.403 8.032 0.371 RESID 48 (L): N 117.798 117.798 119.744 -1.946 RESID 48 (L): HA 3.748 3.748 3.848 -0.100 RESID 48 (L): C 179.538 179.538 179.045 0.493 RESID 48 (L): CA 58.339 58.339 58.063 0.276 RESID 48 (L): CB 41.153 41.153 40.550 0.603 RESID 48 (L): H 7.823 7.823 7.262 0.561 RESID 49 (L): N 118.085 118.085 118.278 -0.193 RESID 49 (L): HA 3.819 3.819 3.917 -0.098 RESID 49 (L): C 181.440 181.440 179.105 2.335 RESID 49 (L): CA 58.306 58.306 58.045 0.261 RESID 49 (L): CB 41.133 41.133 41.127 0.006 RESID 49 (L): H 7.844 7.844 8.075 -0.231 RESID 50 (K): N 120.240 120.240 115.737 4.503 RESID 50 (K): HA 4.165 4.165 4.114 0.051 RESID 50 (K): C 178.310 178.310 178.259 0.051 RESID 50 (K): CA 56.179 56.179 58.614 -2.435 RESID 50 (K): CB 31.135 31.135 31.856 -0.721 RESID 50 (K): H 8.125 8.125 8.086 0.039 RESID 51 (L): N 120.032 120.032 115.650 4.382 RESID 51 (L): HA 4.311 4.311 4.330 -0.019 RESID 51 (L): C 177.207 177.207 178.407 -1.200 RESID 51 (L): CA 55.371 55.371 55.794 -0.423 RESID 51 (L): CB 43.630 43.630 42.777 0.853 RESID 51 (L): H 8.025 8.025 7.613 0.412 RESID 52 (G): N 108.071 108.071 104.679 3.392 RESID 52 (G): C 175.160 175.160 173.765 1.395 RESID 52 (G): CA 45.674 45.674 44.578 1.096 RESID 52 (G): H 7.900 7.900 8.221 -0.321 RESID 53 (Q): N 122.790 122.790 119.186 3.604 RESID 53 (Q): HA 4.612 4.612 4.634 -0.022 RESID 53 (Q): C 175.887 175.887 175.748 0.139 RESID 53 (Q): CA 54.062 54.062 53.710 0.352 RESID 53 (Q): CB 26.062 26.062 28.438 -2.376 RESID 53 (Q): H 8.073 8.073 7.699 0.374 RESID 54 (E): N 120.601 120.601 123.388 -2.787 RESID 54 (E): HA 3.725 3.725 4.038 -0.313 RESID 54 (E): C 178.242 178.242 176.922 1.320 RESID 54 (E): CA 60.753 60.753 59.067 1.686 RESID 54 (E): CB 30.072 30.072 29.205 0.867 RESID 54 (E): H 7.753 7.753 8.806 -1.053 RESID 55 (T): N 116.391 116.391 115.820 0.571 RESID 55 (T): HA 3.871 3.871 3.956 -0.085 RESID 55 (T): C 176.644 176.644 176.891 -0.247 RESID 55 (T): CA 67.028 67.028 66.690 0.338 RESID 55 (T): CB 68.161 68.161 68.434 -0.273 RESID 55 (T): H 8.517 8.517 8.439 0.078 RESID 56 (E): N 121.830 121.830 119.499 2.331 RESID 56 (E): HA 3.943 3.943 4.227 -0.284 RESID 56 (E): C 179.578 179.578 177.896 1.682 RESID 56 (E): CA 60.068 60.068 59.047 1.021 RESID 56 (E): CB 29.322 29.322 29.255 0.067 RESID 56 (E): H 8.589 8.589 7.508 1.081 RESID 57 (A): N 122.430 122.430 123.487 -1.057 RESID 57 (A): HA 3.902 3.902 3.908 -0.006 RESID 57 (A): C 179.389 179.389 179.962 -0.573 RESID 57 (A): CA 55.469 55.469 54.899 0.570 RESID 57 (A): CB 18.854 18.854 18.375 0.479 RESID 57 (A): H 8.625 8.625 7.648 0.977 RESID 58 (R): N 117.333 117.333 117.350 -0.017 RESID 58 (R): HA 3.838 3.838 3.982 -0.144 RESID 58 (R): C 179.304 179.304 178.657 0.647 RESID 58 (R): CA 60.822 60.822 59.551 1.271 RESID 58 (R): CB 30.058 30.058 29.979 0.079 RESID 58 (R): H 8.465 8.465 8.310 0.155 RESID 59 (I): N 121.120 121.120 120.314 0.806 RESID 59 (I): HA 3.761 3.761 3.727 0.034 RESID 59 (I): C 179.389 179.389 177.883 1.506 RESID 59 (I): CA 65.223 65.223 64.803 0.420 RESID 59 (I): CB 38.301 38.301 37.880 0.421 RESID 59 (I): H 7.746 7.746 7.904 -0.158 RESID 60 (S): N 117.548 117.548 115.666 1.882 RESID 60 (S): HA 4.252 4.252 4.221 0.031 RESID 60 (S): C 177.179 177.179 177.155 0.024 RESID 60 (S): CA 62.616 62.616 61.553 1.063 RESID 60 (S): CB 62.765 62.765 63.105 -0.340 RESID 60 (S): H 8.008 8.008 8.105 -0.097 RESID 61 (L): N 120.438 120.438 123.773 -3.335 RESID 61 (L): HA 3.933 3.933 4.013 -0.081 RESID 61 (L): C 180.019 180.019 179.190 0.829 RESID 61 (L): CA 57.927 57.927 58.150 -0.223 RESID 61 (L): CB 41.239 41.239 41.728 -0.489 RESID 61 (L): H 8.687 8.687 8.428 0.259 RESID 62 (E): N 123.559 123.559 118.513 5.046 RESID 62 (E): HA 4.077 4.077 4.017 0.060 RESID 62 (E): C 179.190 179.190 177.501 1.689 RESID 62 (E): CA 59.308 59.308 58.313 0.995 RESID 62 (E): CB 28.857 28.857 29.660 -0.803 RESID 62 (E): H 8.303 8.303 8.603 -0.300 RESID 63 (A): N 120.247 120.247 120.388 -0.141 RESID 63 (A): HA 4.258 4.258 4.290 -0.032 RESID 63 (A): C 178.930 178.930 178.063 0.867 RESID 63 (A): CA 54.035 54.035 53.144 0.891 RESID 63 (A): CB 17.903 17.903 19.047 -1.144 RESID 63 (A): H 7.264 7.264 7.654 -0.390 RESID 64 (L): N 117.882 117.882 117.845 0.037 RESID 64 (L): HA 4.501 4.501 4.577 -0.076 RESID 64 (L): C 177.475 177.475 177.139 0.336 RESID 64 (L): CA 53.929 53.929 53.687 0.242 RESID 64 (L): CB 42.710 42.710 41.116 1.594 RESID 64 (L): H 7.214 7.214 7.458 -0.244 RESID 65 (K): N 117.238 117.238 121.301 -4.063 RESID 65 (K): HA 4.016 4.016 3.978 0.038 RESID 65 (K): C 175.742 175.742 177.256 -1.514 RESID 65 (K): CA 59.157 59.157 59.369 -0.212 RESID 65 (K): CB 32.395 32.395 32.079 0.316 RESID 65 (K): H 6.972 6.972 8.167 -1.195 RESID 66 (A): N 123.105 123.105 120.037 3.068 RESID 66 (A): HA 4.198 4.198 4.332 -0.134 RESID 66 (A): C 177.322 177.322 177.623 -0.301 RESID 66 (A): CA 53.609 53.609 52.136 1.473 RESID 66 (A): CB 18.409 18.409 18.987 -0.578 RESID 66 (A): H 8.442 8.442 8.017 0.425 RESID 67 (D): N 119.782 119.782 120.009 -0.227 RESID 67 (D): HA 4.700 4.700 4.668 0.032 RESID 67 (D): C 176.206 176.206 175.560 0.646 RESID 67 (D): CA 53.116 53.116 54.139 -1.023 RESID 67 (D): CB 42.974 42.974 42.357 0.617 RESID 67 (D): H 8.447 8.447 7.670 0.777 RESID 68 (A): N 128.893 128.893 126.377 2.516 RESID 68 (A): HA 3.867 3.867 4.383 -0.516 RESID 68 (A): C 180.524 180.524 178.289 2.235 RESID 68 (A): CA 55.476 55.476 53.342 2.134 RESID 68 (A): CB 19.226 19.226 19.410 -0.184 RESID 68 (A): H 9.029 9.029 8.564 0.465 RESID 69 (V): N 119.037 119.037 119.716 -0.679 RESID 69 (V): HA 3.583 3.583 3.703 -0.120 RESID 69 (V): C 177.398 177.398 177.221 0.177 RESID 69 (V): CA 66.563 66.563 66.081 0.482 RESID 69 (V): CB 30.320 30.320 31.826 -1.506 RESID 69 (V): H 8.557 8.557 7.605 0.952 RESID 70 (A): N 123.436 123.436 122.365 1.071 RESID 70 (A): HA 3.816 3.816 3.958 -0.142 RESID 70 (A): C 180.426 180.426 179.520 0.906 RESID 70 (A): CA 55.556 55.556 55.320 0.236 RESID 70 (A): CB 19.095 19.095 18.208 0.887 RESID 70 (A): H 7.712 7.712 8.239 -0.527 RESID 71 (R): N 116.298 116.298 117.262 -0.964 RESID 71 (R): HA 3.967 3.967 4.020 -0.053 RESID 71 (R): C 178.852 178.852 179.187 -0.335 RESID 71 (R): CA 60.411 60.411 59.442 0.969 RESID 71 (R): CB 30.737 30.737 29.897 0.840 RESID 71 (R): H 8.006 8.006 7.933 0.073 RESID 72 (L): N 122.591 122.591 120.453 2.138 RESID 72 (L): HA 4.123 4.123 4.214 -0.091 RESID 72 (L): C 178.295 178.295 177.441 0.854 RESID 72 (L): CA 58.526 58.526 57.496 1.030 RESID 72 (L): CB 41.697 41.697 41.475 0.222 RESID 72 (L): H 7.542 7.542 7.624 -0.082 RESID 73 (V): N 119.763 119.763 117.486 2.277 RESID 73 (V): HA 3.763 3.763 4.487 -0.724 RESID 73 (V): C 177.988 177.988 176.570 1.418 RESID 73 (V): CA 66.594 66.594 63.508 3.086 RESID 73 (V): CB 31.293 31.293 31.358 -0.066 RESID 73 (V): H 8.282 8.282 8.226 0.056 RESID 74 (A): N 121.123 121.123 123.606 -2.483 RESID 74 (A): HA 4.019 4.019 4.531 -0.512 RESID 74 (A): C 179.379 179.379 179.128 0.251 RESID 74 (A): CA 54.682 54.682 55.199 -0.517 RESID 74 (A): CB 18.052 18.052 19.285 -1.232 RESID 74 (A): H 8.389 8.389 8.328 0.061 RESID 75 (R): N 117.746 117.746 115.810 1.936 RESID 75 (R): HA 4.388 4.388 4.425 -0.037 RESID 75 (R): C 178.501 178.501 178.216 0.285 RESID 75 (R): CA 58.518 58.518 57.441 1.077 RESID 75 (R): CB 30.896 30.896 30.015 0.881 RESID 75 (R): H 8.060 8.060 8.009 0.051 RESID 76 (Q): N 116.893 116.893 120.273 -3.380 RESID 76 (Q): HA 3.936 3.936 4.047 -0.111 RESID 76 (Q): C 177.929 177.929 175.906 2.023 RESID 76 (Q): CA 58.122 58.122 58.416 -0.294 RESID 76 (Q): CB 28.429 28.429 28.875 -0.446 RESID 76 (Q): H 8.446 8.446 7.904 0.542 RESID 77 (W): N 115.089 115.089 118.563 -3.474 RESID 77 (W): HA 4.859 4.859 4.667 0.192 RESID 77 (W): C 175.976 175.976 178.100 -2.124 RESID 77 (W): CA 59.383 59.383 58.911 0.472 RESID 77 (W): CB 30.977 30.977 30.846 0.131 RESID 77 (W): H 8.239 8.239 7.734 0.505 RESID 78 (A): N 119.710 119.710 119.597 0.113 RESID 78 (A): HA 4.813 4.813 4.161 0.652 RESID 78 (A): C 177.056 177.056 178.441 -1.385 RESID 78 (A): CA 51.042 51.042 54.033 -2.991 RESID 78 (A): CB 20.809 20.809 19.252 1.557 RESID 78 (A): H 7.568 7.568 7.727 -0.159 RESID 79 (G): N 107.532 107.532 107.106 0.426 RESID 79 (G): C 174.552 174.552 174.717 -0.165 RESID 79 (G): CA 46.759 46.759 44.476 2.283 RESID 79 (G): H 7.916 7.916 8.222 -0.306 RESID 80 (V): N 120.012 120.012 120.321 -0.309 RESID 80 (V): HA 3.936 3.936 3.836 0.100 RESID 80 (V): C 175.293 175.293 175.882 -0.589 RESID 80 (V): CA 62.394 62.394 63.694 -1.300 RESID 80 (V): CB 32.028 32.028 32.126 -0.098 RESID 80 (V): H 7.596 7.596 8.179 -0.583 RESID 81 (D): N 126.465 126.465 119.329 7.136 RESID 81 (D): HA 4.601 4.601 4.550 0.051 RESID 81 (D): C 175.900 175.900 176.852 -0.952 RESID 81 (D): CA 54.275 54.275 55.203 -0.927 RESID 81 (D): CB 41.197 41.197 40.823 0.374 RESID 81 (D): H 8.430 8.430 8.345 0.085 RESID 82 (S): N 115.688 115.688 115.775 -0.087 RESID 82 (S): HA 4.527 4.527 4.489 0.038 RESID 82 (S): C 174.749 174.749 175.073 -0.324 RESID 82 (S): CA 57.813 57.813 58.678 -0.865 RESID 82 (S): CB 64.274 64.274 61.884 2.390 RESID 82 (S): H 8.120 8.120 8.238 -0.118 RESID 83 (T): N 115.318 115.318 113.432 1.886 RESID 83 (T): HA 4.313 4.313 3.962 0.351 RESID 83 (T): C 174.525 174.525 175.364 -0.839 RESID 83 (T): CA 62.125 62.125 64.005 -1.880 RESID 83 (T): CB 69.400 69.400 69.097 0.303 RESID 83 (T): H 8.296 8.296 8.161 0.135 RESID 84 (E): N 122.674 122.674 120.494 2.180 RESID 84 (E): HA 4.223 4.223 4.057 0.166 RESID 84 (E): C 175.704 175.704 175.879 -0.175 RESID 84 (E): CA 56.278 56.278 57.346 -1.068 RESID 84 (E): CB 30.509 30.509 30.151 0.358 RESID 84 (E): H 8.292 8.292 8.154 0.138 RESID 85 (D): N 123.022 123.022 119.900 3.122 RESID 85 (D): HA 4.831 4.831 4.606 0.225 RESID 85 (D): CA 52.701 52.701 53.238 -0.537 RESID 85 (D): CB 40.972 40.972 40.378 0.594 RESID 85 (D): H 8.369 8.369 8.470 -0.101 RESID 86 (P): HA 4.387 4.387 4.480 -0.093 RESID 86 (P): C 176.488 176.488 176.289 0.199 RESID 86 (P): CA 63.408 63.408 62.145 1.263 RESID 86 (P): CB 32.010 32.010 30.525 1.485 RESID 87 (E): N 119.923 119.923 121.751 -1.828 RESID 87 (E): HA 4.316 4.316 4.203 0.113 RESID 87 (E): C 175.945 175.945 176.678 -0.733 RESID 87 (E): CA 55.748 55.748 55.879 -0.131 RESID 87 (E): CB 31.103 31.103 29.891 1.212 RESID 87 (E): H 8.147 8.147 8.227 -0.080 RESID 88 (E): N 123.715 123.715 120.646 3.069 RESID 88 (E): HA 4.524 4.524 4.547 -0.023 RESID 88 (E): CA 54.394 54.394 53.858 0.536 RESID 88 (E): CB 29.796 29.796 30.387 -0.592 RESID 88 (E): H 8.535 8.535 8.511 0.024 RESID 89 (P): HA 4.673 4.673 4.670 0.003 RESID 89 (P): CA 61.531 61.531 61.450 0.081 RESID 89 (P): CB 31.575 31.575 31.251 0.324 RESID 90 (P): HA 4.475 4.475 4.496 -0.021 RESID 90 (P): C 178.075 178.075 176.086 1.989 RESID 90 (P): CA 64.211 64.211 64.401 -0.190 RESID 90 (P): CB 31.963 31.963 31.921 0.042 RESID 91 (D): N 117.462 117.462 116.544 0.918 RESID 91 (D): HA 5.047 5.047 5.007 0.040 RESID 91 (D): C 177.630 177.630 177.367 0.263 RESID 91 (D): CA 54.012 54.012 52.772 1.240 RESID 91 (D): CB 40.281 40.281 39.279 1.002 RESID 91 (D): H 8.698 8.698 8.418 0.280 RESID 92 (V): N 121.506 121.506 120.874 0.632 RESID 92 (V): HA 4.002 4.002 3.717 0.285 RESID 92 (V): C 175.925 175.925 175.727 0.198 RESID 92 (V): CA 65.261 65.261 66.173 -0.912 RESID 92 (V): CB 32.046 32.046 32.249 -0.203 RESID 92 (V): H 7.871 7.871 7.362 0.509 RESID 93 (S): N 116.700 116.700 112.813 3.887 RESID 93 (S): HA 3.991 3.991 4.436 -0.445 RESID 93 (S): C 177.348 177.348 176.336 1.012 RESID 93 (S): CA 62.476 62.476 59.728 2.748 RESID 93 (S): CB 61.943 61.943 63.409 -1.466 RESID 93 (S): H 9.011 9.011 8.076 0.935 RESID 94 (W): N 127.970 127.970 125.016 2.954 RESID 94 (W): HA 4.407 4.407 4.292 0.115 RESID 94 (W): C 177.839 177.839 177.700 0.139 RESID 94 (W): CA 58.506 58.506 60.737 -2.231 RESID 94 (W): CB 29.988 29.988 28.355 1.633 RESID 94 (W): H 7.721 7.721 8.393 -0.672 RESID 95 (A): N 122.881 122.881 120.074 2.807 RESID 95 (A): HA 3.990 3.990 3.985 0.005 RESID 95 (A): C 180.183 180.183 179.677 0.506 RESID 95 (A): CA 55.911 55.911 55.121 0.790 RESID 95 (A): CB 18.651 18.651 18.445 0.205 RESID 95 (A): H 8.205 8.205 8.689 -0.484 RESID 96 (V): N 117.023 117.023 118.938 -1.915 RESID 96 (V): HA 3.416 3.416 3.760 -0.344 RESID 96 (V): C 177.239 177.239 177.662 -0.423 RESID 96 (V): CA 67.338 67.338 66.680 0.658 RESID 96 (V): CB 31.671 31.671 31.684 -0.013 RESID 96 (V): H 8.844 8.844 8.063 0.781 RESID 97 (A): N 122.999 122.999 123.847 -0.848 RESID 97 (A): HA 3.727 3.727 3.874 -0.147 RESID 97 (A): C 178.285 178.285 179.536 -1.251 RESID 97 (A): CA 55.999 55.999 55.105 0.894 RESID 97 (A): CB 14.195 14.195 18.173 -3.978 RESID 97 (A): H 7.568 7.568 8.487 -0.919 RESID 98 (R): N 116.176 116.176 117.366 -1.190 RESID 98 (R): HA 4.066 4.066 4.355 -0.289 RESID 98 (R): C 180.142 180.142 178.345 1.797 RESID 98 (R): CA 60.281 60.281 58.784 1.497 RESID 98 (R): CB 30.211 30.211 30.315 -0.104 RESID 98 (R): H 7.847 7.847 8.518 -0.671 RESID 99 (L): N 119.745 119.745 120.918 -1.173 RESID 99 (L): HA 4.033 4.033 4.122 -0.089 RESID 99 (L): C 178.949 178.949 178.897 0.052 RESID 99 (L): CA 58.336 58.336 57.762 0.574 RESID 99 (L): CB 41.822 41.822 42.255 -0.433 RESID 99 (L): H 8.458 8.458 7.796 0.662 RESID 100 (Y): N 117.730 117.730 118.142 -0.412 RESID 100 (Y): HA 3.868 3.868 4.087 -0.219 RESID 100 (Y): C 178.607 178.607 177.751 0.856 RESID 100 (Y): CA 63.505 63.505 62.089 1.416 RESID 100 (Y): CB 38.070 38.070 38.072 -0.002 RESID 100 (Y): H 8.941 8.941 8.671 0.270 RESID 101 (H): N 119.797 119.797 118.054 1.743 RESID 101 (H): HA 4.523 4.523 4.353 0.170 RESID 101 (H): C 176.559 176.559 175.926 0.633 RESID 101 (H): CA 61.166 61.166 58.480 2.687 RESID 101 (H): CB 31.451 31.451 29.563 1.888 RESID 101 (H): H 8.610 8.610 7.778 0.832 RESID 102 (L): N 118.531 118.531 117.432 1.099 RESID 102 (L): HA 3.805 3.805 4.360 -0.555 RESID 102 (L): C 179.429 179.429 178.562 0.867 RESID 102 (L): CA 57.882 57.882 55.467 2.415 RESID 102 (L): CB 42.020 42.020 42.316 -0.297 RESID 102 (L): H 7.335 7.335 7.670 -0.335 RESID 103 (L): N 117.525 117.525 120.549 -3.024 RESID 103 (L): HA 3.739 3.739 4.365 -0.626 RESID 103 (L): C 178.774 178.774 177.754 1.020 RESID 103 (L): CA 58.110 58.110 56.874 1.236 RESID 103 (L): CB 42.030 42.030 41.242 0.788 RESID 103 (L): H 8.465 8.465 7.591 0.874 RESID 104 (A): N 122.967 122.967 119.182 3.785 RESID 104 (A): HA 4.440 4.440 4.693 -0.253 RESID 104 (A): C 182.971 182.971 178.136 4.835 RESID 104 (A): CA 54.971 54.971 52.730 2.241 RESID 104 (A): CB 17.514 17.514 18.673 -1.159 RESID 104 (A): H 8.590 8.590 7.604 0.986 RESID 105 (E): N 122.966 122.966 117.326 5.640 RESID 105 (E): HA 4.002 4.002 4.344 -0.342 RESID 105 (E): C 178.604 178.604 177.292 1.312 RESID 105 (E): CA 59.395 59.395 57.170 2.225 RESID 105 (E): CB 29.794 29.794 30.118 -0.324 RESID 105 (E): H 8.438 8.438 7.772 0.666 RESID 106 (E): N 115.233 115.233 116.363 -1.130 RESID 106 (E): HA 4.405 4.405 4.459 -0.054 RESID 106 (E): C 174.792 174.792 176.663 -1.871 RESID 106 (E): CA 55.097 55.097 56.201 -1.104 RESID 106 (E): CB 28.976 28.976 30.230 -1.254 RESID 106 (E): H 7.407 7.407 7.415 -0.008 RESID 107 (K): N 113.470 113.470 114.070 -0.600 RESID 107 (K): HA 4.061 4.061 4.017 0.044 RESID 107 (K): C 176.354 176.354 176.506 -0.152 RESID 107 (K): CA 57.158 57.158 57.178 -0.020 RESID 107 (K): CB 28.274 28.274 29.185 -0.911 RESID 107 (K): H 8.007 8.007 7.964 0.043 RESID 108 (L): N 116.464 116.464 116.609 -0.145 RESID 108 (L): HA 4.365 4.365 4.335 0.030 RESID 108 (L): C 175.618 175.618 177.458 -1.840 RESID 108 (L): CA 55.105 55.105 55.956 -0.851 RESID 108 (L): CB 42.410 42.410 43.031 -0.621 RESID 108 (L): H 8.486 8.486 8.277 0.209 RESID 109 (C): N 112.678 112.678 117.062 -4.384 RESID 109 (C): HA 4.996 4.996 4.806 0.190 RESID 109 (C): CA 54.523 54.523 56.118 -1.595 RESID 109 (C): CB 28.860 28.860 31.029 -2.170 RESID 109 (C): H 7.456 7.456 7.790 -0.334 RESID 110 (P): HA 4.560 4.560 4.630 -0.070 RESID 110 (P): C 177.619 177.619 177.707 -0.088 RESID 110 (P): CA 62.725 62.725 62.665 0.060 RESID 110 (P): CB 32.413 32.413 32.802 -0.389 RESID 111 (A): N 126.794 126.794 127.043 -0.249 RESID 111 (A): HA 3.971 3.971 3.937 0.034 RESID 111 (A): C 179.200 179.200 179.544 -0.344 RESID 111 (A): CA 55.301 55.301 54.904 0.397 RESID 111 (A): CB 17.909 17.909 18.184 -0.275 RESID 111 (A): H 8.966 8.966 8.789 0.177 RESID 112 (S): N 111.548 111.548 114.712 -3.164 RESID 112 (S): HA 4.265 4.265 3.957 0.308 RESID 112 (S): C 176.764 176.764 176.650 0.114 RESID 112 (S): CA 60.887 60.887 61.458 -0.571 RESID 112 (S): CB 61.877 61.877 62.561 -0.684 RESID 112 (S): H 8.382 8.382 8.137 0.245 RESID 113 (L): N 120.782 120.782 120.588 0.194 RESID 113 (L): HA 4.196 4.196 4.023 0.173 RESID 113 (L): C 179.317 179.317 177.799 1.518 RESID 113 (L): CA 57.368 57.368 57.734 -0.366 RESID 113 (L): CB 42.376 42.376 41.486 0.890 RESID 113 (L): H 7.447 7.447 8.251 -0.804 RESID 114 (R): N 119.705 119.705 119.943 -0.238 RESID 114 (R): HA 4.075 4.075 3.673 0.402 RESID 114 (R): C 177.762 177.762 178.208 -0.446 RESID 114 (R): CA 59.708 59.708 59.556 0.152 RESID 114 (R): CB 27.948 27.948 29.686 -1.738 RESID 114 (R): H 7.196 7.196 7.815 -0.619 RESID 115 (D): N 121.346 121.346 118.765 2.581 RESID 115 (D): HA 4.833 4.833 4.779 0.054 RESID 115 (D): C 178.631 178.631 178.512 0.119 RESID 115 (D): CA 58.149 58.149 58.212 -0.063 RESID 115 (D): CB 39.862 39.862 40.444 -0.582 RESID 115 (D): H 7.857 7.857 8.153 -0.296 RESID 116 (V): N 118.999 118.999 120.344 -1.345 RESID 116 (V): HA 3.805 3.805 3.878 -0.073 RESID 116 (V): C 178.229 178.229 178.314 -0.085 RESID 116 (V): CA 66.186 66.186 66.098 0.088 RESID 116 (V): CB 32.101 32.101 31.098 1.003 RESID 116 (V): H 8.106 8.106 7.358 0.748 RESID 117 (A): N 121.897 121.897 122.399 -0.502 RESID 117 (A): HA 3.823 3.823 3.959 -0.136 RESID 117 (A): C 181.836 181.836 179.767 2.069 RESID 117 (A): CA 55.590 55.590 54.843 0.747 RESID 117 (A): CB 18.080 18.080 18.378 -0.298 RESID 117 (A): H 8.166 8.166 8.312 -0.146 RESID 118 (Y): N 119.200 119.200 118.672 0.528 RESID 118 (Y): HA 3.993 3.993 3.998 -0.005 RESID 118 (Y): C 178.365 178.365 178.547 -0.182 RESID 118 (Y): CA 65.149 65.149 60.551 4.598 RESID 118 (Y): CB 38.308 38.308 37.809 0.499 RESID 118 (Y): H 8.753 8.753 7.709 1.044 RESID 119 (Q): N 120.500 120.500 117.359 3.141 RESID 119 (Q): HA 3.979 3.979 3.900 0.079 RESID 119 (Q): C 179.265 179.265 178.311 0.954 RESID 119 (Q): CA 60.011 60.011 59.380 0.631 RESID 119 (Q): CB 28.352 28.352 28.424 -0.072 RESID 119 (Q): H 8.767 8.767 8.791 -0.024 RESID 120 (E): N 119.710 119.710 118.488 1.222 RESID 120 (E): HA 4.239 4.239 4.127 0.112 RESID 120 (E): C 179.361 179.361 177.830 1.531 RESID 120 (E): CA 58.524 58.524 58.189 0.335 RESID 120 (E): CB 29.108 29.108 29.316 -0.208 RESID 120 (E): H 8.468 8.468 8.074 0.394 RESID 121 (A): N 124.916 124.916 121.350 3.566 RESID 121 (A): HA 4.270 4.270 4.337 -0.067 RESID 121 (A): C 178.468 178.468 178.805 -0.337 RESID 121 (A): CA 54.939 54.939 54.424 0.515 RESID 121 (A): CB 16.919 16.919 19.455 -2.536 RESID 121 (A): H 7.858 7.858 7.822 0.036 RESID 122 (V): N 119.263 119.263 117.564 1.699 RESID 122 (V): HA 3.269 3.269 3.725 -0.456 RESID 122 (V): C 178.487 178.487 177.078 1.409 RESID 122 (V): CA 67.130 67.130 65.553 1.577 RESID 122 (V): CB 31.467 31.467 31.719 -0.252 RESID 122 (V): H 8.480 8.480 7.903 0.577 RESID 123 (R): N 121.580 121.580 119.185 2.395 RESID 123 (R): HA 3.949 3.949 4.191 -0.242 RESID 123 (R): C 179.253 179.253 178.288 0.965 RESID 123 (R): CA 60.050 60.050 58.884 1.166 RESID 123 (R): CB 30.044 30.044 29.037 1.007 RESID 123 (R): H 8.315 8.315 8.697 -0.382 RESID 124 (T): N 117.270 117.270 115.878 1.392 RESID 124 (T): HA 3.842 3.842 4.278 -0.436 RESID 124 (T): C 177.007 177.007 175.983 1.024 RESID 124 (T): CA 67.265 67.265 65.052 2.213 RESID 124 (T): CB 68.514 68.514 68.591 -0.077 RESID 124 (T): H 8.245 8.245 7.594 0.651 RESID 125 (L): N 122.795 122.795 121.357 1.438 RESID 125 (L): HA 3.963 3.963 4.317 -0.354 RESID 125 (L): C 179.697 179.697 178.719 0.978 RESID 125 (L): CA 61.502 61.502 57.106 4.396 RESID 125 (L): CB 41.388 41.388 41.549 -0.161 RESID 125 (L): H 8.559 8.559 7.764 0.795 RESID 126 (S): N 114.738 114.738 115.319 -0.581 RESID 126 (S): HA 4.279 4.279 4.298 -0.019 RESID 126 (S): C 178.291 178.291 176.163 2.128 RESID 126 (S): CA 61.747 61.747 60.891 0.856 RESID 126 (S): CB 62.745 62.745 63.036 -0.291 RESID 126 (S): H 8.730 8.730 8.408 0.322 RESID 127 (S): N 117.148 117.148 118.240 -1.092 RESID 127 (S): HA 4.319 4.319 4.296 0.023 RESID 127 (S): C 174.474 174.474 176.073 -1.599 RESID 127 (S): CA 61.392 61.392 60.856 0.536 RESID 127 (S): CB 63.190 63.190 63.454 -0.264 RESID 127 (S): H 8.018 8.018 7.953 0.065 RESID 128 (R): N 116.741 116.741 117.679 -0.938 RESID 128 (R): HA 4.769 4.769 4.523 0.246 RESID 128 (R): C 174.919 174.919 175.627 -0.708 RESID 128 (R): CA 54.534 54.534 55.465 -0.931 RESID 128 (R): CB 30.715 30.715 30.514 0.201 RESID 128 (R): H 7.086 7.086 7.544 -0.458 RESID 129 (D): N 120.967 120.967 119.310 1.657 RESID 129 (D): HA 4.338 4.338 4.312 0.026 RESID 129 (D): C 175.052 175.052 175.905 -0.853 RESID 129 (D): CA 55.105 55.105 55.334 -0.229 RESID 129 (D): CB 39.381 39.381 39.555 -0.174 RESID 129 (D): H 8.020 8.020 7.502 0.518 RESID 130 (D): N 117.331 117.331 117.862 -0.531 RESID 130 (D): HA 4.494 4.494 4.459 0.035 RESID 130 (D): C 178.975 178.975 177.100 1.875 RESID 130 (D): CA 55.234 55.234 54.644 0.590 RESID 130 (D): CB 45.115 45.115 42.099 3.016 RESID 130 (D): H 7.825 7.825 8.368 -0.543 RESID 131 (H): N 127.457 127.457 116.318 11.139 RESID 131 (H): HA 4.625 4.625 4.510 0.115 RESID 131 (H): C 176.258 176.258 174.404 1.854 RESID 131 (H): CA 58.290 58.290 57.289 1.001 RESID 131 (H): CB 29.040 29.040 30.122 -1.082 RESID 131 (H): H 9.221 9.221 8.764 0.457 RESID 132 (R): N 120.735 120.735 118.130 2.605 RESID 132 (R): HA 4.618 4.618 4.296 0.322 RESID 132 (R): C 175.687 175.687 177.133 -1.446 RESID 132 (R): CA 55.707 55.707 55.598 0.109 RESID 132 (R): CB 29.267 29.267 30.568 -1.301 RESID 132 (R): H 9.479 9.479 7.779 1.700 RESID 133 (L): N 120.131 120.131 122.851 -2.720 RESID 133 (L): HA 3.675 3.675 3.958 -0.283 RESID 133 (L): C 177.272 177.272 178.350 -1.078 RESID 133 (L): CA 58.704 58.704 58.729 -0.025 RESID 133 (L): CB 42.026 42.026 40.858 1.169 RESID 133 (L): H 7.660 7.660 7.854 -0.194 RESID 134 (G): N 105.830 105.830 105.469 0.361 RESID 134 (G): C 176.033 176.033 175.698 0.335 RESID 134 (G): CA 47.300 47.300 47.339 -0.039 RESID 134 (G): H 8.645 8.645 8.682 -0.037 RESID 135 (E): N 123.418 123.418 120.398 3.020 RESID 135 (E): HA 4.162 4.162 4.180 -0.018 RESID 135 (E): C 179.586 179.586 178.207 1.379 RESID 135 (E): CA 59.062 59.062 58.464 0.598 RESID 135 (E): CB 29.711 29.711 29.264 0.447 RESID 135 (E): H 7.631 7.631 8.352 -0.721 RESID 136 (L): N 122.139 122.139 121.211 0.928 RESID 136 (L): HA 3.695 3.695 4.104 -0.409 RESID 136 (L): C 177.748 177.748 178.064 -0.316 RESID 136 (L): CA 57.835 57.835 57.307 0.528 RESID 136 (L): CB 39.188 39.188 41.530 -2.342 RESID 136 (L): H 7.799 7.799 7.807 -0.008 RESID 137 (Q): N 118.421 118.421 116.661 1.760 RESID 137 (Q): HA 3.669 3.669 3.787 -0.118 RESID 137 (Q): C 178.731 178.731 177.445 1.286 RESID 137 (Q): CA 60.022 60.022 57.704 2.318 RESID 137 (Q): CB 28.433 28.433 27.559 0.874 RESID 137 (Q): H 9.050 9.050 8.030 1.020 RESID 138 (D): N 119.712 119.712 116.293 3.419 RESID 138 (D): HA 4.324 4.324 4.545 -0.221 RESID 138 (D): C 177.749 177.749 176.708 1.041 RESID 138 (D): CA 57.530 57.530 54.847 2.683 RESID 138 (D): CB 40.716 40.716 41.060 -0.344 RESID 138 (D): H 7.968 7.968 7.387 0.581 RESID 139 (E): N 122.678 122.678 121.175 1.503 RESID 139 (E): HA 3.955 3.955 4.314 -0.359 RESID 139 (E): C 177.616 177.616 177.702 -0.086 RESID 139 (E): CA 59.675 59.675 58.225 1.450 RESID 139 (E): CB 31.055 31.055 30.734 0.321 RESID 139 (E): H 7.933 7.933 7.970 -0.037 RESID 140 (A): N 120.408 120.408 121.277 -0.869 RESID 140 (A): HA 2.521 2.521 2.592 -0.071 RESID 140 (A): C 179.032 179.032 178.426 0.606 RESID 140 (A): CA 54.548 54.548 54.011 0.537 RESID 140 (A): CB 18.714 18.714 17.594 1.120 RESID 140 (A): H 8.873 8.873 8.282 0.591 RESID 141 (R): N 117.305 117.305 117.108 0.197 RESID 141 (R): HA 3.742 3.742 4.017 -0.275 RESID 141 (R): C 179.049 179.049 178.525 0.524 RESID 141 (R): CA 59.292 59.292 58.579 0.713 RESID 141 (R): CB 29.943 29.943 30.173 -0.230 RESID 141 (R): H 8.019 8.019 8.017 0.002 RESID 142 (N): N 116.961 116.961 117.295 -0.334 RESID 142 (N): HA 4.336 4.336 4.451 -0.115 RESID 142 (N): C 177.219 177.219 176.691 0.528 RESID 142 (N): CA 56.168 56.168 55.639 0.529 RESID 142 (N): CB 39.222 39.222 38.398 0.824 RESID 142 (N): H 7.723 7.723 7.745 -0.022 RESID 143 (R): N 116.318 116.318 118.760 -2.442 RESID 143 (R): HA 4.001 4.001 4.279 -0.278 RESID 143 (R): C 177.773 177.773 178.387 -0.614 RESID 143 (R): CA 57.554 57.554 57.422 0.133 RESID 143 (R): CB 31.080 31.080 30.151 0.929 RESID 143 (R): H 8.141 8.141 7.678 0.463 RESID 144 (C): N 112.833 112.833 116.719 -3.886 RESID 144 (C): HA 4.313 4.313 4.384 -0.071 RESID 144 (C): C 175.801 175.801 175.950 -0.149 RESID 144 (C): CA 59.159 59.159 61.593 -2.434 RESID 144 (C): CB 28.555 28.555 28.043 0.512 RESID 144 (C): H 8.025 8.025 8.002 0.023 RESID 145 (G): N 107.562 107.562 108.262 -0.700 RESID 145 (G): C 174.284 174.284 173.257 1.027 RESID 145 (G): CA 46.023 46.023 45.004 1.019 RESID 145 (G): H 7.594 7.594 7.870 -0.276 RESID 146 (W): N 117.830 117.830 121.194 -3.364 RESID 146 (W): HA 4.716 4.716 5.017 -0.301 RESID 146 (W): C 175.221 175.221 174.454 0.767 RESID 146 (W): CA 55.637 55.637 54.846 0.791 RESID 146 (W): CB 29.723 29.723 29.726 -0.003 RESID 146 (W): H 7.402 7.402 7.680 -0.278 RESID 147 (D): N 119.226 119.226 121.449 -2.223 RESID 147 (D): HA 4.523 4.523 4.667 -0.144 RESID 147 (D): C 175.947 175.947 175.671 0.276 RESID 147 (D): CA 54.157 54.157 53.132 1.025 RESID 147 (D): CB 40.484 40.484 39.539 0.945 RESID 147 (D): H 8.595 8.595 8.463 0.132 RESID 148 (I): N 121.747 121.747 119.426 2.321 RESID 148 (I): HA 3.683 3.683 3.434 0.249 RESID 148 (I): C 175.837 175.837 175.064 0.773 RESID 148 (I): CA 61.348 61.348 61.788 -0.440 RESID 148 (I): CB 38.323 38.323 36.715 1.607 RESID 148 (I): H 7.697 7.697 6.822 0.875 RESID 149 (A): N 125.370 125.370 119.700 5.670 RESID 149 (A): HA 4.274 4.274 4.049 0.225 RESID 149 (A): C 177.665 177.665 177.640 0.025 RESID 149 (A): CA 52.402 52.402 51.768 0.634 RESID 149 (A): CB 19.439 19.439 18.898 0.541 RESID 149 (A): H 8.122 8.122 7.577 0.545 RESID 150 (G): N 107.255 107.255 107.272 -0.017 RESID 150 (G): C 173.228 173.228 173.855 -0.627 RESID 150 (G): CA 44.969 44.969 45.284 -0.315 RESID 150 (G): H 7.981 7.981 7.609 0.372 RESID 151 (D): N 121.130 121.130 119.622 1.508 RESID 151 (D): HA 4.789 4.789 4.492 0.297 RESID 151 (D): CA 52.113 52.113 53.372 -1.259 RESID 151 (D): CB 41.415 41.415 40.728 0.687 RESID 151 (D): H 8.130 8.130 7.876 0.254 RESID 152 (P): HA 4.353 4.353 4.421 -0.068 RESID 152 (P): C 177.633 177.633 176.557 1.076 RESID 152 (P): CA 63.980 63.980 63.187 0.793 RESID 152 (P): CB 31.921 31.921 32.652 -0.731 RESID 153 (G): N 108.092 108.092 106.500 1.592 RESID 153 (G): C 174.336 174.336 174.116 0.220 RESID 153 (G): CA 45.403 45.403 44.856 0.547 RESID 153 (G): H 8.498 8.498 7.809 0.689 RESID 154 (S): N 115.423 115.423 112.290 3.133 RESID 154 (S): HA 4.420 4.420 4.120 0.300 RESID 154 (S): C 174.223 174.223 174.329 -0.106 RESID 154 (S): CA 58.449 58.449 58.977 -0.528 RESID 154 (S): CB 63.971 63.971 62.314 1.657 RESID 154 (S): H 7.939 7.939 8.447 -0.508 RESID 155 (I): N 122.386 122.386 117.344 5.042 RESID 155 (I): HA 4.156 4.156 4.307 -0.151 RESID 155 (I): C 175.269 175.269 175.409 -0.140 RESID 155 (I): CA 61.377 61.377 60.148 1.229 RESID 155 (I): CB 38.498 38.498 39.841 -1.343 RESID 155 (I): H 7.971 7.971 7.344 0.627 N HA C CA CB H RESID 2 (A): -1.469 -0.210 0.672 1.088 -0.453 -0.132 RESID 3 (C): -2.020 -0.073 0.437 -0.589 2.238 0.050 RESID 4 (T): -3.242 -0.247 1.072 0.972 -0.616 0.120 RESID 5 (G): 2.531 ----- ----- -1.096 ----- -0.327 RESID 6 (P): ----- -0.383 -0.078 0.693 -2.055 ----- RESID 7 (S): 4.964 -0.001 -1.837 0.198 0.369 0.128 RESID 8 (L): -1.947 -0.220 ----- 0.043 -1.641 1.036 RESID 9 (P): ----- -0.393 1.200 0.825 -0.319 ----- RESID 10 (S): -1.890 0.063 -0.454 0.117 0.240 -0.596 RESID 11 (A): 3.743 -0.116 -0.439 0.595 -0.723 0.584 RESID 12 (F): -2.056 -0.222 1.094 1.706 -0.522 -0.519 RESID 13 (D): -0.718 -0.127 1.450 -0.156 -0.792 -0.571 RESID 14 (I): 4.563 -0.192 0.666 1.236 -0.601 0.330 RESID 15 (L): -3.596 -0.019 -0.273 -0.689 0.340 0.062 RESID 16 (G): -0.506 ----- 0.848 1.023 ----- 0.293 RESID 17 (A): -0.026 -0.297 1.123 0.778 -0.124 0.128 RESID 18 (A): -1.212 -0.309 1.720 1.434 -1.947 -0.278 RESID 19 (G): -1.923 ----- -0.118 -1.414 ----- 0.102 RESID 20 (Q): -2.505 -0.054 -0.083 0.767 0.443 -0.071 RESID 21 (D): -0.394 0.072 1.314 0.506 0.527 -0.187 RESID 22 (K): 2.930 0.054 0.252 -1.432 -1.171 -0.091 RESID 23 (L): -0.931 -0.096 0.234 1.323 0.343 0.181 RESID 24 (L): 0.883 0.276 0.519 0.090 0.266 1.117 RESID 25 (Y): 2.096 0.208 0.598 -0.303 -0.548 -0.978 RESID 26 (L): 2.404 0.719 -0.880 -0.071 0.679 0.816 RESID 27 (K): 1.249 -0.156 -2.039 0.527 0.213 0.700 RESID 28 (H): -2.611 0.111 0.748 -0.412 0.680 -1.078 RESID 29 (K): 2.693 -0.343 0.319 0.847 0.675 0.618 RESID 30 (L): -5.938 0.291 -2.130 -1.903 0.329 0.173 RESID 31 (K): -0.273 -0.238 -0.950 -1.720 -0.008 -1.165 RESID 32 (T): 0.184 -0.149 ----- 0.506 -0.219 -0.254 RESID 33 (P): ----- -0.358 0.537 0.938 -0.337 ----- RESID 34 (R): 3.943 0.037 ----- 0.140 3.174 -0.035 RESID 35 (P): ----- -0.106 0.631 0.100 1.768 ----- RESID 36 (G): -3.070 ----- 0.382 1.400 ----- 0.288 RESID 37 (C): -1.857 0.055 -0.648 -1.192 -0.494 -0.190 RESID 38 (Q): -0.914 -0.212 0.402 1.646 -1.100 0.120 RESID 39 (G): 1.585 ----- -0.391 -0.506 ----- 0.331 RESID 40 (Q): -0.614 -0.222 -0.672 0.044 -0.070 0.137 RESID 41 (D): -0.496 0.078 0.892 -1.120 -1.055 -0.165 RESID 42 (L): 5.140 -0.086 -1.210 -0.372 -0.089 0.283 RESID 43 (L): -0.987 0.444 -0.266 0.426 -0.805 0.778 RESID 44 (H): 1.282 -0.273 -0.706 3.004 -0.569 0.216 RESID 45 (A): 0.551 -0.464 1.238 2.122 -1.773 -0.109 RESID 46 (M): -0.207 -0.385 1.046 3.523 1.620 0.292 RESID 47 (V): 0.371 -0.350 0.337 2.099 -0.635 0.371 RESID 48 (L): -1.946 -0.100 0.493 0.276 0.603 0.561 RESID 49 (L): -0.193 -0.098 2.335 0.261 0.006 -0.231 RESID 50 (K): 4.503 0.051 0.051 -2.435 -0.721 0.039 RESID 51 (L): 4.382 -0.019 -1.200 -0.423 0.853 0.412 RESID 52 (G): 3.392 ----- 1.395 1.096 ----- -0.321 RESID 53 (Q): 3.604 -0.022 0.139 0.352 -2.376 0.374 RESID 54 (E): -2.787 -0.313 1.320 1.686 0.867 -1.053 RESID 55 (T): 0.571 -0.085 -0.247 0.338 -0.273 0.078 RESID 56 (E): 2.331 -0.284 1.682 1.021 0.067 1.081 RESID 57 (A): -1.057 -0.006 -0.573 0.570 0.479 0.977 RESID 58 (R): -0.017 -0.144 0.647 1.271 0.079 0.155 RESID 59 (I): 0.806 0.034 1.506 0.420 0.421 -0.158 RESID 60 (S): 1.882 0.031 0.024 1.063 -0.340 -0.097 RESID 61 (L): -3.335 -0.081 0.829 -0.223 -0.489 0.259 RESID 62 (E): 5.046 0.060 1.689 0.995 -0.803 -0.300 RESID 63 (A): -0.141 -0.032 0.867 0.891 -1.144 -0.390 RESID 64 (L): 0.037 -0.076 0.336 0.242 1.594 -0.244 RESID 65 (K): -4.063 0.038 -1.514 -0.212 0.316 -1.195 RESID 66 (A): 3.068 -0.134 -0.301 1.473 -0.578 0.425 RESID 67 (D): -0.227 0.032 0.646 -1.023 0.617 0.777 RESID 68 (A): 2.516 -0.516 2.235 2.134 -0.184 0.465 RESID 69 (V): -0.679 -0.120 0.177 0.482 -1.506 0.952 RESID 70 (A): 1.071 -0.142 0.906 0.236 0.887 -0.527 RESID 71 (R): -0.964 -0.053 -0.335 0.969 0.840 0.073 RESID 72 (L): 2.138 -0.091 0.854 1.030 0.222 -0.082 RESID 73 (V): 2.277 -0.724 1.418 3.086 -0.066 0.056 RESID 74 (A): -2.483 -0.512 0.251 -0.517 -1.232 0.061 RESID 75 (R): 1.936 -0.037 0.285 1.077 0.881 0.051 RESID 76 (Q): -3.380 -0.111 2.023 -0.294 -0.446 0.542 RESID 77 (W): -3.474 0.192 -2.124 0.472 0.131 0.505 RESID 78 (A): 0.113 0.652 -1.385 -2.991 1.557 -0.159 RESID 79 (G): 0.426 ----- -0.165 2.283 ----- -0.306 RESID 80 (V): -0.309 0.100 -0.589 -1.300 -0.098 -0.583 RESID 81 (D): 7.136 0.051 -0.952 -0.927 0.374 0.085 RESID 82 (S): -0.087 0.038 -0.324 -0.865 2.390 -0.118 RESID 83 (T): 1.886 0.351 -0.839 -1.880 0.303 0.135 RESID 84 (E): 2.180 0.166 -0.175 -1.068 0.358 0.138 RESID 85 (D): 3.122 0.225 ----- -0.537 0.594 -0.101 RESID 86 (P): ----- -0.093 0.199 1.263 1.485 ----- RESID 87 (E): -1.828 0.113 -0.733 -0.131 1.212 -0.080 RESID 88 (E): 3.069 -0.023 ----- 0.536 -0.592 0.024 RESID 89 (P): ----- 0.003 ----- 0.081 0.324 ----- RESID 90 (P): ----- -0.021 1.989 -0.190 0.042 ----- RESID 91 (D): 0.918 0.040 0.263 1.240 1.002 0.280 RESID 92 (V): 0.632 0.285 0.198 -0.912 -0.203 0.509 RESID 93 (S): 3.887 -0.445 1.012 2.748 -1.466 0.935 RESID 94 (W): 2.954 0.115 0.139 -2.231 1.633 -0.672 RESID 95 (A): 2.807 0.005 0.506 0.790 0.205 -0.484 RESID 96 (V): -1.915 -0.344 -0.423 0.658 -0.013 0.781 RESID 97 (A): -0.848 -0.147 -1.251 0.894 -3.978 -0.919 RESID 98 (R): -1.190 -0.289 1.797 1.497 -0.104 -0.671 RESID 99 (L): -1.173 -0.089 0.052 0.574 -0.433 0.662 RESID 100 (Y): -0.412 -0.219 0.856 1.416 -0.002 0.270 RESID 101 (H): 1.743 0.170 0.633 2.687 1.888 0.832 RESID 102 (L): 1.099 -0.555 0.867 2.415 -0.297 -0.335 RESID 103 (L): -3.024 -0.626 1.020 1.236 0.788 0.874 RESID 104 (A): 3.785 -0.253 4.835 2.241 -1.159 0.986 RESID 105 (E): 5.640 -0.342 1.312 2.225 -0.324 0.666 RESID 106 (E): -1.130 -0.054 -1.871 -1.104 -1.254 -0.008 RESID 107 (K): -0.600 0.044 -0.152 -0.020 -0.911 0.043 RESID 108 (L): -0.145 0.030 -1.840 -0.851 -0.621 0.209 RESID 109 (C): -4.384 0.190 ----- -1.595 -2.170 -0.334 RESID 110 (P): ----- -0.070 -0.088 0.060 -0.389 ----- RESID 111 (A): -0.249 0.034 -0.344 0.397 -0.275 0.177 RESID 112 (S): -3.164 0.308 0.114 -0.571 -0.684 0.245 RESID 113 (L): 0.194 0.173 1.518 -0.366 0.890 -0.804 RESID 114 (R): -0.238 0.402 -0.446 0.152 -1.738 -0.619 RESID 115 (D): 2.581 0.054 0.119 -0.063 -0.582 -0.296 RESID 116 (V): -1.345 -0.073 -0.085 0.088 1.003 0.748 RESID 117 (A): -0.502 -0.136 2.069 0.747 -0.298 -0.146 RESID 118 (Y): 0.528 -0.005 -0.182 4.598 0.499 1.044 RESID 119 (Q): 3.141 0.079 0.954 0.631 -0.072 -0.024 RESID 120 (E): 1.222 0.112 1.531 0.335 -0.208 0.394 RESID 121 (A): 3.566 -0.067 -0.337 0.515 -2.536 0.036 RESID 122 (V): 1.699 -0.456 1.409 1.577 -0.252 0.577 RESID 123 (R): 2.395 -0.242 0.965 1.166 1.007 -0.382 RESID 124 (T): 1.392 -0.436 1.024 2.213 -0.077 0.651 RESID 125 (L): 1.438 -0.354 0.978 4.396 -0.161 0.795 RESID 126 (S): -0.581 -0.019 2.128 0.856 -0.291 0.322 RESID 127 (S): -1.092 0.023 -1.599 0.536 -0.264 0.065 RESID 128 (R): -0.938 0.246 -0.708 -0.931 0.201 -0.458 RESID 129 (D): 1.657 0.026 -0.853 -0.229 -0.174 0.518 RESID 130 (D): -0.531 0.035 1.875 0.590 3.016 -0.543 RESID 131 (H): 11.139 0.115 1.854 1.001 -1.082 0.457 RESID 132 (R): 2.605 0.322 -1.446 0.109 -1.301 1.700 RESID 133 (L): -2.720 -0.283 -1.078 -0.025 1.169 -0.194 RESID 134 (G): 0.361 ----- 0.335 -0.039 ----- -0.037 RESID 135 (E): 3.020 -0.018 1.379 0.598 0.447 -0.721 RESID 136 (L): 0.928 -0.409 -0.316 0.528 -2.342 -0.008 RESID 137 (Q): 1.760 -0.118 1.286 2.318 0.874 1.020 RESID 138 (D): 3.419 -0.221 1.041 2.683 -0.344 0.581 RESID 139 (E): 1.503 -0.359 -0.086 1.450 0.321 -0.037 RESID 140 (A): -0.869 -0.071 0.606 0.537 1.120 0.591 RESID 141 (R): 0.197 -0.275 0.524 0.713 -0.230 0.002 RESID 142 (N): -0.334 -0.115 0.528 0.529 0.824 -0.022 RESID 143 (R): -2.442 -0.278 -0.614 0.133 0.929 0.463 RESID 144 (C): -3.886 -0.071 -0.149 -2.434 0.512 0.023 RESID 145 (G): -0.700 ----- 1.027 1.019 ----- -0.276 RESID 146 (W): -3.364 -0.301 0.767 0.791 -0.003 -0.278 RESID 147 (D): -2.223 -0.144 0.276 1.025 0.945 0.132 RESID 148 (I): 2.321 0.249 0.773 -0.440 1.607 0.875 RESID 149 (A): 5.670 0.225 0.025 0.634 0.541 0.545 RESID 150 (G): -0.017 ----- -0.627 -0.315 ----- 0.372 RESID 151 (D): 1.508 0.297 ----- -1.259 0.687 0.254 RESID 152 (P): ----- -0.068 1.076 0.793 -0.731 ----- RESID 153 (G): 1.592 ----- 0.220 0.547 ----- 0.689 RESID 154 (S): 3.133 0.300 -0.106 -0.528 1.657 -0.508 RESID 155 (I): 5.042 -0.151 -0.140 1.229 -1.343 0.627 DATA CS_STAT_INFO N RMS: 2.618 ppm Count: 146 Average Difference: -0.537 +/- 2.571 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 166 Average Difference: 0.048 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 146 Average Difference: -0.303 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 155 Average Difference: -0.456 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 144 Average Difference: 0.020 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 146 Average Difference: -0.115 +/- 0.518 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 120.587 1.991 RESID 1 (M): HA 4.438 4.438 4.483 -0.045 RESID 1 (M): C 175.498 175.498 176.178 -0.680 RESID 1 (M): CA 55.209 55.209 55.139 0.070 RESID 1 (M): CB 33.127 33.127 33.325 -0.198 RESID 1 (M): H 8.334 8.334 7.875 0.459 RESID 2 (A): N 125.676 125.676 123.496 2.180 RESID 2 (A): HA 4.321 4.321 4.239 0.082 RESID 2 (A): C 177.475 177.475 178.135 -0.660 RESID 2 (A): CA 52.543 52.543 52.924 -0.381 RESID 2 (A): CB 19.224 19.224 19.352 -0.128 RESID 2 (A): H 8.413 8.413 8.257 0.156 RESID 3 (C): N 118.706 118.706 122.053 -3.347 RESID 3 (C): HA 4.582 4.582 4.638 -0.056 RESID 3 (C): C 174.779 174.779 174.435 0.344 RESID 3 (C): CA 58.348 58.348 57.263 1.085 RESID 3 (C): CB 28.183 28.183 25.608 2.575 RESID 3 (C): H 8.396 8.396 8.514 -0.118 RESID 4 (T): N 115.763 115.763 118.641 -2.878 RESID 4 (T): HA 4.377 4.377 4.331 0.046 RESID 4 (T): C 174.653 174.653 175.355 -0.702 RESID 4 (T): CA 61.719 61.719 63.060 -1.341 RESID 4 (T): CB 69.767 69.767 69.713 0.054 RESID 4 (T): H 8.211 8.211 7.968 0.243 RESID 5 (G): N 110.808 110.808 113.068 -2.260 RESID 5 (G): CA 44.433 44.433 45.053 -0.620 RESID 5 (G): H 8.222 8.222 8.647 -0.425 RESID 6 (P): HA 4.189 4.189 4.508 -0.319 RESID 6 (P): C 175.723 175.723 175.624 0.099 RESID 6 (P): CA 63.210 63.210 62.537 0.673 RESID 6 (P): CB 31.090 31.090 32.250 -1.160 RESID 7 (S): N 115.811 115.811 111.184 4.627 RESID 7 (S): HA 4.607 4.607 4.507 0.100 RESID 7 (S): C 173.309 173.309 174.395 -1.086 RESID 7 (S): CA 57.647 57.647 57.355 0.292 RESID 7 (S): CB 65.566 65.566 63.962 1.603 RESID 7 (S): H 8.078 8.078 7.704 0.374 RESID 8 (L): N 121.865 121.865 124.134 -2.269 RESID 8 (L): HA 4.303 4.303 4.490 -0.187 RESID 8 (L): CA 59.649 59.649 59.568 0.081 RESID 8 (L): CB 39.579 39.579 41.045 -1.466 RESID 8 (L): H 9.890 9.890 8.846 1.044 RESID 9 (P): HA 4.561 4.561 4.950 -0.389 RESID 9 (P): C 179.805 179.805 178.728 1.077 RESID 9 (P): CA 66.441 66.441 65.513 0.928 RESID 9 (P): CB 31.042 31.042 31.394 -0.352 RESID 10 (S): N 114.120 114.120 115.917 -1.797 RESID 10 (S): HA 4.356 4.356 4.287 0.069 RESID 10 (S): C 176.255 176.255 176.656 -0.401 RESID 10 (S): CA 62.273 62.273 62.207 0.066 RESID 10 (S): CB 62.789 62.789 62.723 0.066 RESID 10 (S): H 7.984 7.984 8.520 -0.536 RESID 11 (A): N 126.630 126.630 122.991 3.639 RESID 11 (A): HA 3.749 3.749 3.908 -0.159 RESID 11 (A): C 179.178 179.178 179.347 -0.169 RESID 11 (A): CA 55.193 55.193 54.507 0.687 RESID 11 (A): CB 17.365 17.365 18.280 -0.915 RESID 11 (A): H 8.407 8.407 7.914 0.493 RESID 12 (F): N 116.698 116.698 118.526 -1.828 RESID 12 (F): HA 3.937 3.937 4.159 -0.222 RESID 12 (F): C 178.386 178.386 177.248 1.138 RESID 12 (F): CA 62.011 62.011 60.364 1.647 RESID 12 (F): CB 38.775 38.775 39.321 -0.546 RESID 12 (F): H 7.743 7.743 8.101 -0.358 RESID 13 (D): N 119.884 119.884 121.147 -1.263 RESID 13 (D): HA 4.402 4.402 4.530 -0.128 RESID 13 (D): C 179.625 179.625 178.835 0.790 RESID 13 (D): CA 57.354 57.354 57.800 -0.446 RESID 13 (D): CB 40.257 40.257 41.006 -0.749 RESID 13 (D): H 7.914 7.914 8.496 -0.582 RESID 14 (I): N 123.303 123.303 118.678 4.625 RESID 14 (I): HA 3.640 3.640 3.798 -0.158 RESID 14 (I): C 179.123 179.123 176.940 2.183 RESID 14 (I): CA 65.438 65.438 63.735 1.703 RESID 14 (I): CB 37.466 37.466 37.883 -0.417 RESID 14 (I): H 8.115 8.115 8.039 0.076 RESID 15 (L): N 118.621 118.621 119.209 -0.588 RESID 15 (L): HA 3.846 3.846 4.079 -0.233 RESID 15 (L): C 178.603 178.603 179.117 -0.514 RESID 15 (L): CA 57.504 57.504 57.365 0.139 RESID 15 (L): CB 42.035 42.035 42.258 -0.223 RESID 15 (L): H 7.648 7.648 7.300 0.348 RESID 16 (G): N 103.419 103.419 105.289 -1.870 RESID 16 (G): C 175.087 175.087 174.636 0.451 RESID 16 (G): CA 46.778 46.778 46.286 0.492 RESID 16 (G): H 8.219 8.219 7.862 0.357 RESID 17 (A): N 121.895 121.895 121.662 0.233 RESID 17 (A): HA 4.381 4.381 4.611 -0.230 RESID 17 (A): C 178.051 178.051 176.933 1.118 RESID 17 (A): CA 52.239 52.239 51.607 0.632 RESID 17 (A): CB 18.869 18.869 18.479 0.390 RESID 17 (A): H 7.607 7.607 7.336 0.271 RESID 18 (A): N 121.318 121.318 122.656 -1.338 RESID 18 (A): HA 4.120 4.120 4.411 -0.291 RESID 18 (A): C 178.427 178.427 176.547 1.880 RESID 18 (A): CA 54.002 54.002 52.462 1.540 RESID 18 (A): CB 19.091 19.091 20.844 -1.753 RESID 18 (A): H 7.474 7.474 7.805 -0.331 RESID 19 (G): N 104.401 104.401 105.903 -1.502 RESID 19 (G): C 173.477 173.477 173.554 -0.077 RESID 19 (G): CA 44.041 44.041 45.684 -1.643 RESID 19 (G): H 7.624 7.624 7.655 -0.031 RESID 20 (Q): N 120.141 120.141 122.045 -1.904 RESID 20 (Q): HA 3.810 3.810 3.871 -0.061 RESID 20 (Q): C 177.255 177.255 176.957 0.298 RESID 20 (Q): CA 60.028 60.028 59.609 0.418 RESID 20 (Q): CB 29.092 29.092 28.704 0.388 RESID 20 (Q): H 8.553 8.553 8.665 -0.112 RESID 21 (D): N 116.957 116.957 115.792 1.165 RESID 21 (D): HA 4.353 4.353 4.390 -0.037 RESID 21 (D): C 179.392 179.392 178.287 1.105 RESID 21 (D): CA 57.833 57.833 56.897 0.936 RESID 21 (D): CB 39.786 39.786 39.255 0.531 RESID 21 (D): H 8.523 8.523 8.700 -0.177 RESID 22 (K): N 121.936 121.936 119.943 1.993 RESID 22 (K): HA 4.311 4.311 4.276 0.035 RESID 22 (K): C 178.862 178.862 178.431 0.431 RESID 22 (K): CA 57.487 57.487 58.720 -1.233 RESID 22 (K): CB 30.907 30.907 32.011 -1.103 RESID 22 (K): H 8.155 8.155 8.092 0.063 RESID 23 (L): N 119.132 119.132 119.600 -0.468 RESID 23 (L): HA 4.001 4.001 4.226 -0.225 RESID 23 (L): C 178.787 178.787 178.654 0.133 RESID 23 (L): CA 58.360 58.360 56.855 1.505 RESID 23 (L): CB 41.243 41.243 40.717 0.527 RESID 23 (L): H 8.174 8.174 7.894 0.280 RESID 24 (L): N 120.186 120.186 119.637 0.549 RESID 24 (L): HA 3.930 3.930 3.707 0.223 RESID 24 (L): C 179.604 179.604 179.158 0.446 RESID 24 (L): CA 58.249 58.249 58.051 0.198 RESID 24 (L): CB 41.648 41.648 41.166 0.482 RESID 24 (L): H 8.628 8.628 7.671 0.957 RESID 25 (Y): N 121.109 121.109 120.063 1.046 RESID 25 (Y): HA 4.420 4.420 4.272 0.148 RESID 25 (Y): C 178.204 178.204 177.579 0.625 RESID 25 (Y): CA 60.727 60.727 60.436 0.291 RESID 25 (Y): CB 37.439 37.439 38.066 -0.628 RESID 25 (Y): H 7.720 7.720 8.592 -0.872 RESID 26 (L): N 121.381 121.381 119.196 2.185 RESID 26 (L): HA 3.722 3.722 2.919 0.803 RESID 26 (L): C 177.963 177.963 178.957 -0.994 RESID 26 (L): CA 57.609 57.609 57.328 0.281 RESID 26 (L): CB 42.090 42.090 41.118 0.972 RESID 26 (L): H 8.533 8.533 7.357 1.176 RESID 27 (K): N 120.589 120.589 119.546 1.043 RESID 27 (K): HA 3.648 3.648 3.870 -0.222 RESID 27 (K): C 176.817 176.817 178.747 -1.930 RESID 27 (K): CA 59.880 59.880 59.307 0.573 RESID 27 (K): CB 32.131 32.131 31.765 0.366 RESID 27 (K): H 8.695 8.695 8.448 0.247 RESID 28 (H): N 113.296 113.296 115.399 -2.103 RESID 28 (H): HA 4.396 4.396 4.436 -0.040 RESID 28 (H): C 177.753 177.753 175.958 1.795 RESID 28 (H): CA 58.518 58.518 57.977 0.541 RESID 28 (H): CB 30.131 30.131 29.549 0.582 RESID 28 (H): H 7.097 7.097 7.816 -0.719 RESID 29 (K): N 120.962 120.962 118.898 2.064 RESID 29 (K): HA 3.833 3.833 4.232 -0.399 RESID 29 (K): C 178.988 178.988 179.061 -0.073 RESID 29 (K): CA 59.001 59.001 57.792 1.209 RESID 29 (K): CB 33.765 33.765 33.299 0.466 RESID 29 (K): H 8.326 8.326 7.580 0.746 RESID 30 (L): N 113.735 113.735 119.328 -5.593 RESID 30 (L): HA 4.148 4.148 4.034 0.114 RESID 30 (L): C 175.849 175.849 177.643 -1.794 RESID 30 (L): CA 55.251 55.251 56.589 -1.338 RESID 30 (L): CB 41.460 41.460 41.057 0.403 RESID 30 (L): H 8.390 8.390 8.196 0.194 RESID 31 (K): N 116.451 116.451 115.310 1.141 RESID 31 (K): HA 3.640 3.640 3.946 -0.306 RESID 31 (K): C 176.422 176.422 177.346 -0.924 RESID 31 (K): CA 56.562 56.562 58.223 -1.661 RESID 31 (K): CB 32.147 32.147 32.326 -0.179 RESID 31 (K): H 6.864 6.864 7.370 -0.506 RESID 32 (T): N 116.245 116.245 117.229 -0.984 RESID 32 (T): HA 4.492 4.492 4.722 -0.230 RESID 32 (T): CA 59.774 59.774 59.776 -0.002 RESID 32 (T): CB 69.772 69.772 69.962 -0.190 RESID 32 (T): H 7.208 7.208 7.303 -0.095 RESID 33 (P): HA 4.228 4.228 4.755 -0.527 RESID 33 (P): C 176.358 176.358 175.540 0.818 RESID 33 (P): CA 63.381 63.381 62.413 0.968 RESID 33 (P): CB 32.235 32.235 32.572 -0.337 RESID 34 (R): N 123.301 123.301 119.421 3.880 RESID 34 (R): HA 4.740 4.740 4.733 0.007 RESID 34 (R): CA 53.276 53.276 52.947 0.330 RESID 34 (R): CB 32.121 32.121 28.918 3.203 RESID 34 (R): H 8.454 8.454 8.475 -0.021 RESID 35 (P): HA 4.337 4.337 4.382 -0.045 RESID 35 (P): C 177.915 177.915 177.114 0.801 RESID 35 (P): CA 63.486 63.486 63.435 0.050 RESID 35 (P): CB 31.830 31.830 30.230 1.600 RESID 36 (G): N 110.579 110.579 114.215 -3.636 RESID 36 (G): C 174.396 174.396 174.192 0.204 RESID 36 (G): CA 45.990 45.990 44.607 1.383 RESID 36 (G): H 8.818 8.818 8.527 0.291 RESID 37 (C): N 118.222 118.222 120.031 -1.809 RESID 37 (C): HA 4.696 4.696 4.438 0.258 RESID 37 (C): C 174.123 174.123 174.691 -0.568 RESID 37 (C): CA 58.205 58.205 59.214 -1.009 RESID 37 (C): CB 27.965 27.965 28.410 -0.445 RESID 37 (C): H 7.714 7.714 7.750 -0.036 RESID 38 (Q): N 123.427 123.427 122.932 0.495 RESID 38 (Q): HA 4.305 4.305 4.631 -0.326 RESID 38 (Q): C 176.276 176.276 175.742 0.534 RESID 38 (Q): CA 57.749 57.749 56.001 1.748 RESID 38 (Q): CB 28.685 28.685 30.133 -1.448 RESID 38 (Q): H 8.822 8.822 8.298 0.524 RESID 39 (G): N 109.239 109.239 107.751 1.488 RESID 39 (G): C 174.870 174.870 175.583 -0.713 RESID 39 (G): CA 45.151 45.151 45.524 -0.373 RESID 39 (G): H 8.804 8.804 8.376 0.428 RESID 40 (Q): N 119.686 119.686 121.321 -1.635 RESID 40 (Q): HA 3.808 3.808 3.997 -0.189 RESID 40 (Q): C 176.371 176.371 177.236 -0.865 RESID 40 (Q): CA 59.556 59.556 59.841 -0.285 RESID 40 (Q): CB 28.727 28.727 28.673 0.054 RESID 40 (Q): H 8.393 8.393 8.594 -0.201 RESID 41 (D): N 118.745 118.745 120.223 -1.478 RESID 41 (D): HA 4.423 4.423 4.335 0.088 RESID 41 (D): C 178.998 178.998 178.517 0.481 RESID 41 (D): CA 56.380 56.380 57.140 -0.760 RESID 41 (D): CB 39.338 39.338 40.251 -0.912 RESID 41 (D): H 8.378 8.378 7.878 0.500 RESID 42 (L): N 124.709 124.709 119.840 4.869 RESID 42 (L): HA 3.943 3.943 4.033 -0.090 RESID 42 (L): C 177.927 177.927 178.756 -0.829 RESID 42 (L): CA 57.422 57.422 57.968 -0.546 RESID 42 (L): CB 41.248 41.248 41.952 -0.704 RESID 42 (L): H 8.112 8.112 7.877 0.235 RESID 43 (L): N 118.567 118.567 119.906 -1.339 RESID 43 (L): HA 4.106 4.106 3.673 0.433 RESID 43 (L): C 178.079 178.079 178.149 -0.070 RESID 43 (L): CA 57.399 57.399 57.287 0.112 RESID 43 (L): CB 40.594 40.594 41.439 -0.845 RESID 43 (L): H 8.000 8.000 7.981 0.019 RESID 44 (H): N 118.301 118.301 117.487 0.814 RESID 44 (H): HA 3.696 3.696 3.923 -0.227 RESID 44 (H): C 175.892 175.892 176.723 -0.831 RESID 44 (H): CA 61.411 61.411 58.682 2.729 RESID 44 (H): CB 29.643 29.643 30.201 -0.558 RESID 44 (H): H 8.680 8.680 8.580 0.100 RESID 45 (A): N 119.693 119.693 119.340 0.353 RESID 45 (A): HA 3.833 3.833 4.202 -0.369 RESID 45 (A): C 179.114 179.114 178.305 0.809 RESID 45 (A): CA 55.773 55.773 54.088 1.685 RESID 45 (A): CB 17.386 17.386 18.923 -1.537 RESID 45 (A): H 7.446 7.446 8.253 -0.807 RESID 46 (M): N 116.005 116.005 116.621 -0.616 RESID 46 (M): HA 3.775 3.775 4.066 -0.291 RESID 46 (M): C 177.728 177.728 176.874 0.854 RESID 46 (M): CA 60.106 60.106 56.978 3.128 RESID 46 (M): CB 33.824 33.824 31.927 1.897 RESID 46 (M): H 7.864 7.864 7.541 0.323 RESID 47 (V): N 121.171 121.171 120.495 0.676 RESID 47 (V): HA 3.244 3.244 3.536 -0.292 RESID 47 (V): C 177.376 177.376 177.085 0.291 RESID 47 (V): CA 67.275 67.275 65.105 2.170 RESID 47 (V): CB 31.207 31.207 32.052 -0.845 RESID 47 (V): H 8.403 8.403 7.909 0.494 RESID 48 (L): N 117.798 117.798 119.421 -1.623 RESID 48 (L): HA 3.748 3.748 3.833 -0.085 RESID 48 (L): C 179.538 179.538 178.961 0.577 RESID 48 (L): CA 58.339 58.339 57.877 0.462 RESID 48 (L): CB 41.153 41.153 40.342 0.811 RESID 48 (L): H 7.823 7.823 7.431 0.392 RESID 49 (L): N 118.085 118.085 118.557 -0.472 RESID 49 (L): HA 3.819 3.819 3.899 -0.080 RESID 49 (L): C 181.440 181.440 179.024 2.416 RESID 49 (L): CA 58.306 58.306 58.155 0.151 RESID 49 (L): CB 41.133 41.133 40.999 0.134 RESID 49 (L): H 7.844 7.844 7.753 0.091 RESID 50 (K): N 120.240 120.240 115.376 4.864 RESID 50 (K): HA 4.165 4.165 4.124 0.041 RESID 50 (K): C 178.310 178.310 178.335 -0.025 RESID 50 (K): CA 56.179 56.179 58.674 -2.495 RESID 50 (K): CB 31.135 31.135 31.585 -0.450 RESID 50 (K): H 8.125 8.125 7.860 0.265 RESID 51 (L): N 120.032 120.032 115.336 4.696 RESID 51 (L): HA 4.311 4.311 4.333 -0.022 RESID 51 (L): C 177.207 177.207 178.416 -1.209 RESID 51 (L): CA 55.371 55.371 55.867 -0.497 RESID 51 (L): CB 43.630 43.630 42.492 1.138 RESID 51 (L): H 8.025 8.025 7.747 0.278 RESID 52 (G): N 108.071 108.071 105.173 2.898 RESID 52 (G): C 175.160 175.160 173.769 1.391 RESID 52 (G): CA 45.674 45.674 44.566 1.108 RESID 52 (G): H 7.900 7.900 8.224 -0.324 RESID 53 (Q): N 122.790 122.790 118.146 4.644 RESID 53 (Q): HA 4.612 4.612 4.729 -0.117 RESID 53 (Q): C 175.887 175.887 175.728 0.159 RESID 53 (Q): CA 54.062 54.062 54.365 -0.303 RESID 53 (Q): CB 26.062 26.062 28.357 -2.295 RESID 53 (Q): H 8.073 8.073 7.676 0.397 RESID 54 (E): N 120.601 120.601 123.336 -2.735 RESID 54 (E): HA 3.725 3.725 4.036 -0.311 RESID 54 (E): C 178.242 178.242 177.001 1.241 RESID 54 (E): CA 60.753 60.753 59.046 1.707 RESID 54 (E): CB 30.072 30.072 29.190 0.882 RESID 54 (E): H 7.753 7.753 8.796 -1.043 RESID 55 (T): N 116.391 116.391 116.197 0.194 RESID 55 (T): HA 3.871 3.871 3.957 -0.086 RESID 55 (T): C 176.644 176.644 176.699 -0.055 RESID 55 (T): CA 67.028 67.028 66.788 0.240 RESID 55 (T): CB 68.161 68.161 68.262 -0.101 RESID 55 (T): H 8.517 8.517 8.313 0.204 RESID 56 (E): N 121.830 121.830 119.426 2.404 RESID 56 (E): HA 3.943 3.943 4.233 -0.290 RESID 56 (E): C 179.578 179.578 178.134 1.444 RESID 56 (E): CA 60.068 60.068 58.398 1.670 RESID 56 (E): CB 29.322 29.322 29.316 0.006 RESID 56 (E): H 8.589 8.589 7.477 1.112 RESID 57 (A): N 122.430 122.430 122.903 -0.473 RESID 57 (A): HA 3.902 3.902 3.759 0.143 RESID 57 (A): C 179.389 179.389 179.760 -0.371 RESID 57 (A): CA 55.469 55.469 55.105 0.364 RESID 57 (A): CB 18.854 18.854 18.249 0.605 RESID 57 (A): H 8.625 8.625 7.791 0.834 RESID 58 (R): N 117.333 117.333 117.180 0.153 RESID 58 (R): HA 3.838 3.838 3.980 -0.142 RESID 58 (R): C 179.304 179.304 178.781 0.523 RESID 58 (R): CA 60.822 60.822 59.459 1.363 RESID 58 (R): CB 30.058 30.058 30.004 0.054 RESID 58 (R): H 8.465 8.465 8.314 0.151 RESID 59 (I): N 121.120 121.120 120.796 0.324 RESID 59 (I): HA 3.761 3.761 3.666 0.095 RESID 59 (I): C 179.389 179.389 178.167 1.222 RESID 59 (I): CA 65.223 65.223 64.955 0.268 RESID 59 (I): CB 38.301 38.301 37.649 0.652 RESID 59 (I): H 7.746 7.746 7.956 -0.210 RESID 60 (S): N 117.548 117.548 114.607 2.941 RESID 60 (S): HA 4.252 4.252 4.206 0.046 RESID 60 (S): C 177.179 177.179 177.398 -0.219 RESID 60 (S): CA 62.616 62.616 61.454 1.162 RESID 60 (S): CB 62.765 62.765 62.853 -0.088 RESID 60 (S): H 8.008 8.008 7.942 0.066 RESID 61 (L): N 120.438 120.438 122.304 -1.866 RESID 61 (L): HA 3.933 3.933 3.998 -0.065 RESID 61 (L): C 180.019 180.019 179.077 0.942 RESID 61 (L): CA 57.927 57.927 58.250 -0.323 RESID 61 (L): CB 41.239 41.239 42.003 -0.764 RESID 61 (L): H 8.687 8.687 8.398 0.289 RESID 62 (E): N 123.559 123.559 118.132 5.427 RESID 62 (E): HA 4.077 4.077 4.054 0.023 RESID 62 (E): C 179.190 179.190 177.441 1.749 RESID 62 (E): CA 59.308 59.308 58.140 1.168 RESID 62 (E): CB 28.857 28.857 29.679 -0.822 RESID 62 (E): H 8.303 8.303 8.485 -0.182 RESID 63 (A): N 120.247 120.247 120.428 -0.181 RESID 63 (A): HA 4.258 4.258 4.278 -0.020 RESID 63 (A): C 178.930 178.930 178.056 0.874 RESID 63 (A): CA 54.035 54.035 53.250 0.785 RESID 63 (A): CB 17.903 17.903 19.007 -1.104 RESID 63 (A): H 7.264 7.264 7.651 -0.387 RESID 64 (L): N 117.882 117.882 117.872 0.010 RESID 64 (L): HA 4.501 4.501 4.533 -0.032 RESID 64 (L): C 177.475 177.475 176.650 0.825 RESID 64 (L): CA 53.929 53.929 53.730 0.199 RESID 64 (L): CB 42.710 42.710 41.021 1.689 RESID 64 (L): H 7.214 7.214 7.310 -0.096 RESID 65 (K): N 117.238 117.238 121.151 -3.913 RESID 65 (K): HA 4.016 4.016 3.914 0.102 RESID 65 (K): C 175.742 175.742 177.732 -1.990 RESID 65 (K): CA 59.157 59.157 59.293 -0.136 RESID 65 (K): CB 32.395 32.395 32.142 0.253 RESID 65 (K): H 6.972 6.972 8.204 -1.232 RESID 66 (A): N 123.105 123.105 121.178 1.927 RESID 66 (A): HA 4.198 4.198 4.234 -0.036 RESID 66 (A): C 177.322 177.322 177.104 0.218 RESID 66 (A): CA 53.609 53.609 53.409 0.200 RESID 66 (A): CB 18.409 18.409 19.003 -0.594 RESID 66 (A): H 8.442 8.442 8.084 0.358 RESID 67 (D): N 119.782 119.782 120.053 -0.271 RESID 67 (D): HA 4.700 4.700 4.507 0.193 RESID 67 (D): C 176.206 176.206 176.736 -0.530 RESID 67 (D): CA 53.116 53.116 54.773 -1.657 RESID 67 (D): CB 42.974 42.974 40.656 2.318 RESID 67 (D): H 8.447 8.447 7.996 0.451 RESID 68 (A): N 128.893 128.893 125.814 3.079 RESID 68 (A): HA 3.867 3.867 4.227 -0.360 RESID 68 (A): C 180.524 180.524 177.768 2.756 RESID 68 (A): CA 55.476 55.476 54.006 1.470 RESID 68 (A): CB 19.226 19.226 18.974 0.251 RESID 68 (A): H 9.029 9.029 8.402 0.627 RESID 69 (V): N 119.037 119.037 115.904 3.133 RESID 69 (V): HA 3.583 3.583 3.913 -0.330 RESID 69 (V): C 177.398 177.398 176.392 1.006 RESID 69 (V): CA 66.563 66.563 63.790 2.773 RESID 69 (V): CB 30.320 30.320 31.093 -0.773 RESID 69 (V): H 8.557 8.557 7.972 0.585 RESID 70 (A): N 123.436 123.436 122.965 0.471 RESID 70 (A): HA 3.816 3.816 4.425 -0.609 RESID 70 (A): C 180.426 180.426 178.251 2.175 RESID 70 (A): CA 55.556 55.556 54.367 1.189 RESID 70 (A): CB 19.095 19.095 18.857 0.238 RESID 70 (A): H 7.712 7.712 7.467 0.245 RESID 71 (R): N 116.298 116.298 116.599 -0.301 RESID 71 (R): HA 3.967 3.967 4.295 -0.328 RESID 71 (R): C 178.852 178.852 177.478 1.374 RESID 71 (R): CA 60.411 60.411 57.712 2.699 RESID 71 (R): CB 30.737 30.737 30.383 0.354 RESID 71 (R): H 8.006 8.006 8.145 -0.139 RESID 72 (L): N 122.591 122.591 120.507 2.084 RESID 72 (L): HA 4.123 4.123 4.315 -0.192 RESID 72 (L): C 178.295 178.295 177.637 0.658 RESID 72 (L): CA 58.526 58.526 57.135 1.391 RESID 72 (L): CB 41.697 41.697 41.723 -0.026 RESID 72 (L): H 7.542 7.542 7.617 -0.075 RESID 73 (V): N 119.763 119.763 119.260 0.503 RESID 73 (V): HA 3.763 3.763 4.179 -0.416 RESID 73 (V): C 177.988 177.988 176.757 1.231 RESID 73 (V): CA 66.594 66.594 65.462 1.132 RESID 73 (V): CB 31.293 31.293 31.137 0.156 RESID 73 (V): H 8.282 8.282 7.784 0.498 RESID 74 (A): N 121.123 121.123 122.686 -1.563 RESID 74 (A): HA 4.019 4.019 4.321 -0.302 RESID 74 (A): C 179.379 179.379 179.534 -0.155 RESID 74 (A): CA 54.682 54.682 54.787 -0.105 RESID 74 (A): CB 18.052 18.052 18.881 -0.829 RESID 74 (A): H 8.389 8.389 8.133 0.256 RESID 75 (R): N 117.746 117.746 116.743 1.003 RESID 75 (R): HA 4.388 4.388 4.200 0.188 RESID 75 (R): C 178.501 178.501 178.634 -0.133 RESID 75 (R): CA 58.518 58.518 57.965 0.553 RESID 75 (R): CB 30.896 30.896 29.727 1.169 RESID 75 (R): H 8.060 8.060 7.954 0.106 RESID 76 (Q): N 116.893 116.893 120.070 -3.177 RESID 76 (Q): HA 3.936 3.936 4.003 -0.067 RESID 76 (Q): C 177.929 177.929 175.870 2.059 RESID 76 (Q): CA 58.122 58.122 58.450 -0.328 RESID 76 (Q): CB 28.429 28.429 28.962 -0.533 RESID 76 (Q): H 8.446 8.446 8.039 0.407 RESID 77 (W): N 115.089 115.089 118.050 -2.961 RESID 77 (W): HA 4.859 4.859 4.747 0.112 RESID 77 (W): C 175.976 175.976 177.912 -1.936 RESID 77 (W): CA 59.383 59.383 58.827 0.556 RESID 77 (W): CB 30.977 30.977 31.092 -0.115 RESID 77 (W): H 8.239 8.239 7.633 0.606 RESID 78 (A): N 119.710 119.710 120.175 -0.465 RESID 78 (A): HA 4.813 4.813 4.155 0.658 RESID 78 (A): C 177.056 177.056 178.693 -1.637 RESID 78 (A): CA 51.042 51.042 53.859 -2.817 RESID 78 (A): CB 20.809 20.809 18.854 1.956 RESID 78 (A): H 7.568 7.568 7.827 -0.259 RESID 79 (G): N 107.532 107.532 106.879 0.653 RESID 79 (G): C 174.552 174.552 174.719 -0.167 RESID 79 (G): CA 46.759 46.759 45.230 1.528 RESID 79 (G): H 7.916 7.916 8.313 -0.397 RESID 80 (V): N 120.012 120.012 119.358 0.654 RESID 80 (V): HA 3.936 3.936 3.802 0.134 RESID 80 (V): C 175.293 175.293 176.017 -0.724 RESID 80 (V): CA 62.394 62.394 63.801 -1.407 RESID 80 (V): CB 32.028 32.028 32.329 -0.301 RESID 80 (V): H 7.596 7.596 7.558 0.038 RESID 81 (D): N 126.465 126.465 119.953 6.512 RESID 81 (D): HA 4.601 4.601 4.616 -0.015 RESID 81 (D): C 175.900 175.900 176.544 -0.644 RESID 81 (D): CA 54.275 54.275 54.888 -0.613 RESID 81 (D): CB 41.197 41.197 40.754 0.443 RESID 81 (D): H 8.430 8.430 8.493 -0.063 RESID 82 (S): N 115.688 115.688 116.059 -0.371 RESID 82 (S): HA 4.527 4.527 4.449 0.078 RESID 82 (S): C 174.749 174.749 175.251 -0.502 RESID 82 (S): CA 57.813 57.813 58.566 -0.753 RESID 82 (S): CB 64.274 64.274 61.247 3.027 RESID 82 (S): H 8.120 8.120 8.119 0.001 RESID 83 (T): N 115.318 115.318 112.968 2.350 RESID 83 (T): HA 4.313 4.313 3.917 0.396 RESID 83 (T): C 174.525 174.525 175.163 -0.638 RESID 83 (T): CA 62.125 62.125 64.414 -2.289 RESID 83 (T): CB 69.400 69.400 69.193 0.207 RESID 83 (T): H 8.296 8.296 8.180 0.116 RESID 84 (E): N 122.674 122.674 121.322 1.352 RESID 84 (E): HA 4.223 4.223 4.042 0.181 RESID 84 (E): C 175.704 175.704 175.899 -0.195 RESID 84 (E): CA 56.278 56.278 56.816 -0.538 RESID 84 (E): CB 30.509 30.509 30.221 0.288 RESID 84 (E): H 8.292 8.292 8.094 0.198 RESID 85 (D): N 123.022 123.022 120.060 2.962 RESID 85 (D): HA 4.831 4.831 4.480 0.351 RESID 85 (D): CA 52.701 52.701 53.914 -1.213 RESID 85 (D): CB 40.972 40.972 41.487 -0.515 RESID 85 (D): H 8.369 8.369 8.484 -0.115 RESID 86 (P): HA 4.387 4.387 4.484 -0.097 RESID 86 (P): C 176.488 176.488 176.054 0.434 RESID 86 (P): CA 63.408 63.408 62.494 0.914 RESID 86 (P): CB 32.010 32.010 30.432 1.578 RESID 87 (E): N 119.923 119.923 121.410 -1.487 RESID 87 (E): HA 4.316 4.316 4.083 0.233 RESID 87 (E): C 175.945 175.945 175.676 0.269 RESID 87 (E): CA 55.748 55.748 56.814 -1.066 RESID 87 (E): CB 31.103 31.103 30.466 0.637 RESID 87 (E): H 8.147 8.147 8.084 0.063 RESID 88 (E): N 123.715 123.715 127.007 -3.292 RESID 88 (E): HA 4.524 4.524 4.548 -0.024 RESID 88 (E): CA 54.394 54.394 54.163 0.231 RESID 88 (E): CB 29.796 29.796 30.374 -0.578 RESID 88 (E): H 8.535 8.535 8.614 -0.079 RESID 89 (P): HA 4.673 4.673 4.640 0.033 RESID 89 (P): CA 61.531 61.531 61.146 0.385 RESID 89 (P): CB 31.575 31.575 31.649 -0.074 RESID 90 (P): HA 4.475 4.475 4.460 0.015 RESID 90 (P): C 178.075 178.075 176.260 1.815 RESID 90 (P): CA 64.211 64.211 63.842 0.369 RESID 90 (P): CB 31.963 31.963 31.918 0.045 RESID 91 (D): N 117.462 117.462 117.626 -0.164 RESID 91 (D): HA 5.047 5.047 5.000 0.047 RESID 91 (D): C 177.630 177.630 177.613 0.017 RESID 91 (D): CA 54.012 54.012 53.127 0.885 RESID 91 (D): CB 40.281 40.281 40.803 -0.522 RESID 91 (D): H 8.698 8.698 8.320 0.378 RESID 92 (V): N 121.506 121.506 119.450 2.056 RESID 92 (V): HA 4.002 4.002 3.664 0.338 RESID 92 (V): C 175.925 175.925 177.254 -1.329 RESID 92 (V): CA 65.261 65.261 67.195 -1.934 RESID 92 (V): CB 32.046 32.046 31.292 0.754 RESID 92 (V): H 7.871 7.871 7.445 0.426 RESID 93 (S): N 116.700 116.700 115.931 0.769 RESID 93 (S): HA 3.991 3.991 4.269 -0.278 RESID 93 (S): C 177.348 177.348 176.334 1.014 RESID 93 (S): CA 62.476 62.476 61.289 1.187 RESID 93 (S): CB 61.943 61.943 62.389 -0.446 RESID 93 (S): H 9.011 9.011 8.322 0.689 RESID 94 (W): N 127.970 127.970 123.296 4.674 RESID 94 (W): HA 4.407 4.407 4.282 0.125 RESID 94 (W): C 177.839 177.839 177.888 -0.049 RESID 94 (W): CA 58.506 58.506 59.998 -1.492 RESID 94 (W): CB 29.988 29.988 28.478 1.510 RESID 94 (W): H 7.721 7.721 8.259 -0.538 RESID 95 (A): N 122.881 122.881 120.921 1.960 RESID 95 (A): HA 3.990 3.990 3.882 0.108 RESID 95 (A): C 180.183 180.183 179.662 0.521 RESID 95 (A): CA 55.911 55.911 55.209 0.702 RESID 95 (A): CB 18.651 18.651 18.274 0.377 RESID 95 (A): H 8.205 8.205 8.378 -0.173 RESID 96 (V): N 117.023 117.023 118.043 -1.020 RESID 96 (V): HA 3.416 3.416 3.575 -0.159 RESID 96 (V): C 177.239 177.239 178.040 -0.801 RESID 96 (V): CA 67.338 67.338 67.244 0.094 RESID 96 (V): CB 31.671 31.671 31.254 0.417 RESID 96 (V): H 8.844 8.844 7.671 1.173 RESID 97 (A): N 122.999 122.999 122.000 0.999 RESID 97 (A): HA 3.727 3.727 3.823 -0.096 RESID 97 (A): C 178.285 178.285 179.403 -1.118 RESID 97 (A): CA 55.999 55.999 54.832 1.167 RESID 97 (A): CB 14.195 14.195 18.047 -3.852 RESID 97 (A): H 7.568 7.568 8.339 -0.771 RESID 98 (R): N 116.176 116.176 118.138 -1.962 RESID 98 (R): HA 4.066 4.066 4.299 -0.233 RESID 98 (R): C 180.142 180.142 179.062 1.080 RESID 98 (R): CA 60.281 60.281 58.711 1.570 RESID 98 (R): CB 30.211 30.211 30.274 -0.063 RESID 98 (R): H 7.847 7.847 8.329 -0.482 RESID 99 (L): N 119.745 119.745 122.457 -2.712 RESID 99 (L): HA 4.033 4.033 4.221 -0.188 RESID 99 (L): C 178.949 178.949 178.183 0.766 RESID 99 (L): CA 58.336 58.336 57.679 0.657 RESID 99 (L): CB 41.822 41.822 41.702 0.120 RESID 99 (L): H 8.458 8.458 8.390 0.068 RESID 100 (Y): N 117.730 117.730 118.439 -0.709 RESID 100 (Y): HA 3.868 3.868 4.148 -0.280 RESID 100 (Y): C 178.607 178.607 177.513 1.094 RESID 100 (Y): CA 63.505 63.505 60.827 2.678 RESID 100 (Y): CB 38.070 38.070 37.850 0.220 RESID 100 (Y): H 8.941 8.941 8.488 0.453 RESID 101 (H): N 119.797 119.797 117.838 1.959 RESID 101 (H): HA 4.523 4.523 4.270 0.253 RESID 101 (H): C 176.559 176.559 176.029 0.530 RESID 101 (H): CA 61.166 61.166 58.949 2.217 RESID 101 (H): CB 31.451 31.451 29.508 1.943 RESID 101 (H): H 8.610 8.610 8.288 0.322 RESID 102 (L): N 118.531 118.531 115.806 2.725 RESID 102 (L): HA 3.805 3.805 4.310 -0.505 RESID 102 (L): C 179.429 179.429 178.590 0.839 RESID 102 (L): CA 57.882 57.882 55.499 2.383 RESID 102 (L): CB 42.020 42.020 42.528 -0.508 RESID 102 (L): H 7.335 7.335 7.264 0.071 RESID 103 (L): N 117.525 117.525 120.370 -2.845 RESID 103 (L): HA 3.739 3.739 3.917 -0.178 RESID 103 (L): C 178.774 178.774 178.098 0.676 RESID 103 (L): CA 58.110 58.110 57.232 0.878 RESID 103 (L): CB 42.030 42.030 40.789 1.241 RESID 103 (L): H 8.465 8.465 7.396 1.069 RESID 104 (A): N 122.967 122.967 120.232 2.735 RESID 104 (A): HA 4.440 4.440 4.713 -0.273 RESID 104 (A): C 182.971 182.971 178.267 4.704 RESID 104 (A): CA 54.971 54.971 53.040 1.931 RESID 104 (A): CB 17.514 17.514 18.856 -1.342 RESID 104 (A): H 8.590 8.590 7.720 0.870 RESID 105 (E): N 122.966 122.966 117.572 5.394 RESID 105 (E): HA 4.002 4.002 4.293 -0.291 RESID 105 (E): C 178.604 178.604 177.819 0.785 RESID 105 (E): CA 59.395 59.395 57.340 2.055 RESID 105 (E): CB 29.794 29.794 30.090 -0.295 RESID 105 (E): H 8.438 8.438 8.074 0.364 RESID 106 (E): N 115.233 115.233 116.740 -1.507 RESID 106 (E): HA 4.405 4.405 4.333 0.072 RESID 106 (E): C 174.792 174.792 176.821 -2.029 RESID 106 (E): CA 55.097 55.097 56.244 -1.147 RESID 106 (E): CB 28.976 28.976 29.944 -0.968 RESID 106 (E): H 7.407 7.407 7.605 -0.198 RESID 107 (K): N 113.470 113.470 112.947 0.523 RESID 107 (K): HA 4.061 4.061 3.951 0.110 RESID 107 (K): C 176.354 176.354 176.433 -0.079 RESID 107 (K): CA 57.158 57.158 57.075 0.083 RESID 107 (K): CB 28.274 28.274 29.255 -0.981 RESID 107 (K): H 8.007 8.007 7.837 0.170 RESID 108 (L): N 116.464 116.464 116.907 -0.443 RESID 108 (L): HA 4.365 4.365 4.314 0.051 RESID 108 (L): C 175.618 175.618 176.478 -0.860 RESID 108 (L): CA 55.105 55.105 55.780 -0.675 RESID 108 (L): CB 42.410 42.410 43.176 -0.766 RESID 108 (L): H 8.486 8.486 7.765 0.721 RESID 109 (C): N 112.678 112.678 116.169 -3.491 RESID 109 (C): HA 4.996 4.996 4.919 0.077 RESID 109 (C): CA 54.523 54.523 55.700 -1.177 RESID 109 (C): CB 28.860 28.860 29.835 -0.975 RESID 109 (C): H 7.456 7.456 7.712 -0.256 RESID 110 (P): HA 4.560 4.560 4.510 0.050 RESID 110 (P): C 177.619 177.619 177.440 0.179 RESID 110 (P): CA 62.725 62.725 62.495 0.230 RESID 110 (P): CB 32.413 32.413 32.377 0.036 RESID 111 (A): N 126.794 126.794 122.052 4.742 RESID 111 (A): HA 3.971 3.971 4.119 -0.148 RESID 111 (A): C 179.200 179.200 178.714 0.486 RESID 111 (A): CA 55.301 55.301 54.013 1.288 RESID 111 (A): CB 17.909 17.909 18.223 -0.314 RESID 111 (A): H 8.966 8.966 8.481 0.485 RESID 112 (S): N 111.548 111.548 114.550 -3.002 RESID 112 (S): HA 4.265 4.265 4.111 0.154 RESID 112 (S): C 176.764 176.764 176.315 0.449 RESID 112 (S): CA 60.887 60.887 60.802 0.085 RESID 112 (S): CB 61.877 61.877 62.695 -0.818 RESID 112 (S): H 8.382 8.382 8.079 0.303 RESID 113 (L): N 120.782 120.782 122.470 -1.688 RESID 113 (L): HA 4.196 4.196 4.085 0.111 RESID 113 (L): C 179.317 179.317 178.402 0.915 RESID 113 (L): CA 57.368 57.368 56.729 0.639 RESID 113 (L): CB 42.376 42.376 41.291 1.085 RESID 113 (L): H 7.447 7.447 7.552 -0.105 RESID 114 (R): N 119.705 119.705 118.654 1.051 RESID 114 (R): HA 4.075 4.075 3.822 0.253 RESID 114 (R): C 177.762 177.762 177.882 -0.120 RESID 114 (R): CA 59.708 59.708 59.611 0.097 RESID 114 (R): CB 27.948 27.948 29.838 -1.890 RESID 114 (R): H 7.196 7.196 7.916 -0.720 RESID 115 (D): N 121.346 121.346 119.550 1.796 RESID 115 (D): HA 4.833 4.833 4.870 -0.037 RESID 115 (D): C 178.631 178.631 178.354 0.277 RESID 115 (D): CA 58.149 58.149 57.051 1.098 RESID 115 (D): CB 39.862 39.862 40.511 -0.649 RESID 115 (D): H 7.857 7.857 7.527 0.330 RESID 116 (V): N 118.999 118.999 120.508 -1.509 RESID 116 (V): HA 3.805 3.805 3.946 -0.141 RESID 116 (V): C 178.229 178.229 178.461 -0.232 RESID 116 (V): CA 66.186 66.186 66.140 0.046 RESID 116 (V): CB 32.101 32.101 30.898 1.202 RESID 116 (V): H 8.106 8.106 7.696 0.410 RESID 117 (A): N 121.897 121.897 122.097 -0.200 RESID 117 (A): HA 3.823 3.823 3.951 -0.128 RESID 117 (A): C 181.836 181.836 179.563 2.273 RESID 117 (A): CA 55.590 55.590 54.991 0.599 RESID 117 (A): CB 18.080 18.080 17.972 0.108 RESID 117 (A): H 8.166 8.166 8.358 -0.192 RESID 118 (Y): N 119.200 119.200 118.957 0.243 RESID 118 (Y): HA 3.993 3.993 4.006 -0.013 RESID 118 (Y): C 178.365 178.365 178.538 -0.173 RESID 118 (Y): CA 65.149 65.149 60.412 4.737 RESID 118 (Y): CB 38.308 38.308 37.898 0.410 RESID 118 (Y): H 8.753 8.753 7.605 1.148 RESID 119 (Q): N 120.500 120.500 118.261 2.239 RESID 119 (Q): HA 3.979 3.979 3.849 0.130 RESID 119 (Q): C 179.265 179.265 178.357 0.908 RESID 119 (Q): CA 60.011 60.011 59.511 0.500 RESID 119 (Q): CB 28.352 28.352 28.474 -0.123 RESID 119 (Q): H 8.767 8.767 8.895 -0.128 RESID 120 (E): N 119.710 119.710 116.744 2.966 RESID 120 (E): HA 4.239 4.239 4.059 0.180 RESID 120 (E): C 179.361 179.361 178.104 1.257 RESID 120 (E): CA 58.524 58.524 58.472 0.052 RESID 120 (E): CB 29.108 29.108 28.968 0.140 RESID 120 (E): H 8.468 8.468 7.924 0.544 RESID 121 (A): N 124.916 124.916 120.590 4.326 RESID 121 (A): HA 4.270 4.270 4.406 -0.136 RESID 121 (A): C 178.468 178.468 179.243 -0.775 RESID 121 (A): CA 54.939 54.939 54.038 0.900 RESID 121 (A): CB 16.919 16.919 19.425 -2.506 RESID 121 (A): H 7.858 7.858 7.804 0.054 RESID 122 (V): N 119.263 119.263 118.735 0.528 RESID 122 (V): HA 3.269 3.269 3.611 -0.342 RESID 122 (V): C 178.487 178.487 176.601 1.886 RESID 122 (V): CA 67.130 67.130 65.344 1.786 RESID 122 (V): CB 31.467 31.467 31.921 -0.454 RESID 122 (V): H 8.480 8.480 8.089 0.391 RESID 123 (R): N 121.580 121.580 116.649 4.931 RESID 123 (R): HA 3.949 3.949 4.319 -0.370 RESID 123 (R): C 179.253 179.253 177.564 1.689 RESID 123 (R): CA 60.050 60.050 58.094 1.956 RESID 123 (R): CB 30.044 30.044 30.103 -0.059 RESID 123 (R): H 8.315 8.315 8.304 0.011 RESID 124 (T): N 117.270 117.270 115.904 1.366 RESID 124 (T): HA 3.842 3.842 4.178 -0.336 RESID 124 (T): C 177.007 177.007 176.245 0.762 RESID 124 (T): CA 67.265 67.265 65.873 1.392 RESID 124 (T): CB 68.514 68.514 68.771 -0.257 RESID 124 (T): H 8.245 8.245 7.498 0.747 RESID 125 (L): N 122.795 122.795 120.635 2.160 RESID 125 (L): HA 3.963 3.963 4.200 -0.237 RESID 125 (L): C 179.697 179.697 178.455 1.242 RESID 125 (L): CA 61.502 61.502 57.930 3.572 RESID 125 (L): CB 41.388 41.388 41.378 0.010 RESID 125 (L): H 8.559 8.559 7.846 0.713 RESID 126 (S): N 114.738 114.738 115.195 -0.457 RESID 126 (S): HA 4.279 4.279 4.185 0.094 RESID 126 (S): C 178.291 178.291 176.044 2.247 RESID 126 (S): CA 61.747 61.747 61.084 0.663 RESID 126 (S): CB 62.745 62.745 63.081 -0.336 RESID 126 (S): H 8.730 8.730 7.640 1.090 RESID 127 (S): N 117.148 117.148 117.413 -0.265 RESID 127 (S): HA 4.319 4.319 4.198 0.121 RESID 127 (S): C 174.474 174.474 175.852 -1.378 RESID 127 (S): CA 61.392 61.392 61.290 0.102 RESID 127 (S): CB 63.190 63.190 63.390 -0.200 RESID 127 (S): H 8.018 8.018 8.283 -0.265 RESID 128 (R): N 116.741 116.741 117.300 -0.559 RESID 128 (R): HA 4.769 4.769 4.480 0.289 RESID 128 (R): C 174.919 174.919 176.004 -1.085 RESID 128 (R): CA 54.534 54.534 56.506 -1.972 RESID 128 (R): CB 30.715 30.715 31.319 -0.604 RESID 128 (R): H 7.086 7.086 7.533 -0.447 RESID 129 (D): N 120.967 120.967 119.302 1.665 RESID 129 (D): HA 4.338 4.338 4.328 0.010 RESID 129 (D): C 175.052 175.052 175.089 -0.037 RESID 129 (D): CA 55.105 55.105 55.536 -0.431 RESID 129 (D): CB 39.381 39.381 39.097 0.284 RESID 129 (D): H 8.020 8.020 8.139 -0.119 RESID 130 (D): N 117.331 117.331 118.625 -1.294 RESID 130 (D): HA 4.494 4.494 4.551 -0.057 RESID 130 (D): C 178.975 178.975 177.530 1.445 RESID 130 (D): CA 55.234 55.234 53.456 1.778 RESID 130 (D): CB 45.115 45.115 42.034 3.081 RESID 130 (D): H 7.825 7.825 8.220 -0.395 RESID 131 (H): N 127.457 127.457 117.537 9.920 RESID 131 (H): HA 4.625 4.625 4.496 0.129 RESID 131 (H): C 176.258 176.258 174.679 1.579 RESID 131 (H): CA 58.290 58.290 57.281 1.009 RESID 131 (H): CB 29.040 29.040 30.019 -0.979 RESID 131 (H): H 9.221 9.221 8.256 0.965 RESID 132 (R): N 120.735 120.735 118.838 1.897 RESID 132 (R): HA 4.618 4.618 4.643 -0.025 RESID 132 (R): C 175.687 175.687 176.461 -0.774 RESID 132 (R): CA 55.707 55.707 55.247 0.460 RESID 132 (R): CB 29.267 29.267 29.808 -0.541 RESID 132 (R): H 9.479 9.479 7.992 1.487 RESID 133 (L): N 120.131 120.131 123.080 -2.949 RESID 133 (L): HA 3.675 3.675 4.020 -0.345 RESID 133 (L): C 177.272 177.272 177.804 -0.532 RESID 133 (L): CA 58.704 58.704 58.487 0.217 RESID 133 (L): CB 42.026 42.026 41.275 0.751 RESID 133 (L): H 7.660 7.660 7.197 0.463 RESID 134 (G): N 105.830 105.830 105.556 0.274 RESID 134 (G): C 176.033 176.033 175.297 0.736 RESID 134 (G): CA 47.300 47.300 47.136 0.164 RESID 134 (G): H 8.645 8.645 8.728 -0.083 RESID 135 (E): N 123.418 123.418 119.788 3.630 RESID 135 (E): HA 4.162 4.162 4.307 -0.145 RESID 135 (E): C 179.586 179.586 177.589 1.997 RESID 135 (E): CA 59.062 59.062 57.818 1.244 RESID 135 (E): CB 29.711 29.711 29.390 0.321 RESID 135 (E): H 7.631 7.631 8.280 -0.649 RESID 136 (L): N 122.139 122.139 121.203 0.936 RESID 136 (L): HA 3.695 3.695 4.085 -0.390 RESID 136 (L): C 177.748 177.748 178.070 -0.322 RESID 136 (L): CA 57.835 57.835 57.216 0.619 RESID 136 (L): CB 39.188 39.188 41.725 -2.537 RESID 136 (L): H 7.799 7.799 7.930 -0.131 RESID 137 (Q): N 118.421 118.421 117.153 1.268 RESID 137 (Q): HA 3.669 3.669 3.753 -0.084 RESID 137 (Q): C 178.731 178.731 177.587 1.144 RESID 137 (Q): CA 60.022 60.022 58.025 1.997 RESID 137 (Q): CB 28.433 28.433 27.621 0.812 RESID 137 (Q): H 9.050 9.050 8.002 1.048 RESID 138 (D): N 119.712 119.712 115.771 3.941 RESID 138 (D): HA 4.324 4.324 4.532 -0.208 RESID 138 (D): C 177.749 177.749 177.054 0.695 RESID 138 (D): CA 57.530 57.530 55.036 2.494 RESID 138 (D): CB 40.716 40.716 40.843 -0.127 RESID 138 (D): H 7.968 7.968 7.578 0.390 RESID 139 (E): N 122.678 122.678 120.857 1.821 RESID 139 (E): HA 3.955 3.955 4.315 -0.360 RESID 139 (E): C 177.616 177.616 177.682 -0.066 RESID 139 (E): CA 59.675 59.675 58.255 1.420 RESID 139 (E): CB 31.055 31.055 30.570 0.485 RESID 139 (E): H 7.933 7.933 7.886 0.047 RESID 140 (A): N 120.408 120.408 121.071 -0.663 RESID 140 (A): HA 2.521 2.521 2.570 -0.049 RESID 140 (A): C 179.032 179.032 178.432 0.600 RESID 140 (A): CA 54.548 54.548 54.173 0.375 RESID 140 (A): CB 18.714 18.714 17.708 1.006 RESID 140 (A): H 8.873 8.873 8.278 0.595 RESID 141 (R): N 117.305 117.305 115.845 1.460 RESID 141 (R): HA 3.742 3.742 3.977 -0.235 RESID 141 (R): C 179.049 179.049 177.951 1.098 RESID 141 (R): CA 59.292 59.292 58.489 0.803 RESID 141 (R): CB 29.943 29.943 30.211 -0.268 RESID 141 (R): H 8.019 8.019 8.049 -0.030 RESID 142 (N): N 116.961 116.961 117.012 -0.051 RESID 142 (N): HA 4.336 4.336 4.450 -0.114 RESID 142 (N): C 177.219 177.219 176.596 0.623 RESID 142 (N): CA 56.168 56.168 55.451 0.717 RESID 142 (N): CB 39.222 39.222 38.201 1.021 RESID 142 (N): H 7.723 7.723 7.781 -0.058 RESID 143 (R): N 116.318 116.318 118.426 -2.108 RESID 143 (R): HA 4.001 4.001 4.378 -0.377 RESID 143 (R): C 177.773 177.773 178.132 -0.359 RESID 143 (R): CA 57.554 57.554 57.428 0.126 RESID 143 (R): CB 31.080 31.080 30.483 0.597 RESID 143 (R): H 8.141 8.141 7.723 0.417 RESID 144 (C): N 112.833 112.833 117.056 -4.223 RESID 144 (C): HA 4.313 4.313 4.383 -0.070 RESID 144 (C): C 175.801 175.801 175.710 0.091 RESID 144 (C): CA 59.159 59.159 62.265 -3.106 RESID 144 (C): CB 28.555 28.555 28.291 0.264 RESID 144 (C): H 8.025 8.025 8.103 -0.078 RESID 145 (G): N 107.562 107.562 108.011 -0.449 RESID 145 (G): C 174.284 174.284 173.044 1.240 RESID 145 (G): CA 46.023 46.023 44.965 1.058 RESID 145 (G): H 7.594 7.594 7.741 -0.147 RESID 146 (W): N 117.830 117.830 120.853 -3.023 RESID 146 (W): HA 4.716 4.716 4.979 -0.263 RESID 146 (W): C 175.221 175.221 174.518 0.703 RESID 146 (W): CA 55.637 55.637 55.023 0.614 RESID 146 (W): CB 29.723 29.723 30.253 -0.530 RESID 146 (W): H 7.402 7.402 7.679 -0.277 RESID 147 (D): N 119.226 119.226 120.377 -1.151 RESID 147 (D): HA 4.523 4.523 4.521 0.002 RESID 147 (D): C 175.947 175.947 174.971 0.976 RESID 147 (D): CA 54.157 54.157 52.893 1.264 RESID 147 (D): CB 40.484 40.484 39.753 0.731 RESID 147 (D): H 8.595 8.595 8.492 0.103 RESID 148 (I): N 121.747 121.747 119.889 1.858 RESID 148 (I): HA 3.683 3.683 3.413 0.270 RESID 148 (I): C 175.837 175.837 175.740 0.097 RESID 148 (I): CA 61.348 61.348 61.640 -0.292 RESID 148 (I): CB 38.323 38.323 36.819 1.504 RESID 148 (I): H 7.697 7.697 7.022 0.675 RESID 149 (A): N 125.370 125.370 119.548 5.822 RESID 149 (A): HA 4.274 4.274 4.138 0.136 RESID 149 (A): C 177.665 177.665 177.814 -0.149 RESID 149 (A): CA 52.402 52.402 52.675 -0.273 RESID 149 (A): CB 19.439 19.439 19.154 0.285 RESID 149 (A): H 8.122 8.122 7.737 0.385 RESID 150 (G): N 107.255 107.255 105.719 1.536 RESID 150 (G): C 173.228 173.228 173.718 -0.490 RESID 150 (G): CA 44.969 44.969 44.484 0.485 RESID 150 (G): H 7.981 7.981 7.419 0.562 RESID 151 (D): N 121.130 121.130 120.511 0.619 RESID 151 (D): HA 4.789 4.789 4.641 0.148 RESID 151 (D): CA 52.113 52.113 52.539 -0.426 RESID 151 (D): CB 41.415 41.415 41.373 0.042 RESID 151 (D): H 8.130 8.130 7.799 0.331 RESID 152 (P): HA 4.353 4.353 4.443 -0.090 RESID 152 (P): C 177.633 177.633 176.828 0.805 RESID 152 (P): CA 63.980 63.980 63.118 0.862 RESID 152 (P): CB 31.921 31.921 32.225 -0.304 RESID 153 (G): N 108.092 108.092 107.967 0.125 RESID 153 (G): C 174.336 174.336 173.541 0.795 RESID 153 (G): CA 45.403 45.403 44.560 0.843 RESID 153 (G): H 8.498 8.498 8.006 0.492 RESID 154 (S): N 115.423 115.423 116.109 -0.686 RESID 154 (S): HA 4.420 4.420 4.464 -0.044 RESID 154 (S): C 174.223 174.223 172.811 1.412 RESID 154 (S): CA 58.449 58.449 58.604 -0.155 RESID 154 (S): CB 63.971 63.971 63.459 0.512 RESID 154 (S): H 7.939 7.939 7.947 -0.008 RESID 155 (I): N 122.386 122.386 124.477 -2.091 RESID 155 (I): HA 4.156 4.156 4.519 -0.363 RESID 155 (I): C 175.269 175.269 177.383 -2.114 RESID 155 (I): CA 61.377 61.377 60.404 0.973 RESID 155 (I): CB 38.498 38.498 39.409 -0.911 RESID 155 (I): H 7.971 7.971 8.624 -0.653 N HA C CA CB H RESID 2 (A): 2.180 0.082 -0.660 -0.381 -0.128 0.156 RESID 3 (C): -3.347 -0.056 0.344 1.085 2.575 -0.118 RESID 4 (T): -2.878 0.046 -0.702 -1.341 0.054 0.243 RESID 5 (G): -2.260 ----- ----- -0.620 ----- -0.425 RESID 6 (P): ----- -0.319 0.099 0.673 -1.160 ----- RESID 7 (S): 4.627 0.100 -1.086 0.292 1.603 0.374 RESID 8 (L): -2.269 -0.187 ----- 0.081 -1.466 1.044 RESID 9 (P): ----- -0.389 1.077 0.928 -0.352 ----- RESID 10 (S): -1.797 0.069 -0.401 0.066 0.066 -0.536 RESID 11 (A): 3.639 -0.159 -0.169 0.687 -0.915 0.493 RESID 12 (F): -1.828 -0.222 1.138 1.647 -0.546 -0.358 RESID 13 (D): -1.263 -0.128 0.790 -0.446 -0.749 -0.582 RESID 14 (I): 4.625 -0.158 2.183 1.703 -0.417 0.076 RESID 15 (L): -0.588 -0.233 -0.514 0.139 -0.223 0.348 RESID 16 (G): -1.870 ----- 0.451 0.492 ----- 0.357 RESID 17 (A): 0.233 -0.230 1.118 0.632 0.390 0.271 RESID 18 (A): -1.338 -0.291 1.880 1.540 -1.753 -0.331 RESID 19 (G): -1.502 ----- -0.077 -1.643 ----- -0.031 RESID 20 (Q): -1.904 -0.061 0.298 0.418 0.388 -0.112 RESID 21 (D): 1.165 -0.037 1.105 0.936 0.531 -0.177 RESID 22 (K): 1.993 0.035 0.431 -1.233 -1.103 0.063 RESID 23 (L): -0.468 -0.225 0.133 1.505 0.527 0.280 RESID 24 (L): 0.549 0.223 0.446 0.198 0.482 0.957 RESID 25 (Y): 1.046 0.148 0.625 0.291 -0.628 -0.872 RESID 26 (L): 2.185 0.803 -0.994 0.281 0.972 1.176 RESID 27 (K): 1.043 -0.222 -1.930 0.573 0.366 0.247 RESID 28 (H): -2.103 -0.040 1.795 0.541 0.582 -0.719 RESID 29 (K): 2.064 -0.399 -0.073 1.209 0.466 0.746 RESID 30 (L): -5.593 0.114 -1.794 -1.338 0.403 0.194 RESID 31 (K): 1.141 -0.306 -0.924 -1.661 -0.179 -0.506 RESID 32 (T): -0.984 -0.230 ----- -0.002 -0.190 -0.095 RESID 33 (P): ----- -0.527 0.818 0.968 -0.337 ----- RESID 34 (R): 3.880 0.007 ----- 0.330 3.203 -0.021 RESID 35 (P): ----- -0.045 0.801 0.050 1.600 ----- RESID 36 (G): -3.636 ----- 0.204 1.383 ----- 0.291 RESID 37 (C): -1.809 0.258 -0.568 -1.009 -0.445 -0.036 RESID 38 (Q): 0.495 -0.326 0.534 1.748 -1.448 0.524 RESID 39 (G): 1.488 ----- -0.713 -0.373 ----- 0.428 RESID 40 (Q): -1.635 -0.189 -0.865 -0.285 0.054 -0.201 RESID 41 (D): -1.478 0.088 0.481 -0.760 -0.912 0.500 RESID 42 (L): 4.869 -0.090 -0.829 -0.546 -0.704 0.235 RESID 43 (L): -1.339 0.433 -0.070 0.112 -0.845 0.019 RESID 44 (H): 0.814 -0.227 -0.831 2.729 -0.558 0.100 RESID 45 (A): 0.353 -0.369 0.809 1.685 -1.537 -0.807 RESID 46 (M): -0.616 -0.291 0.854 3.128 1.897 0.323 RESID 47 (V): 0.676 -0.292 0.291 2.170 -0.845 0.494 RESID 48 (L): -1.623 -0.085 0.577 0.462 0.811 0.392 RESID 49 (L): -0.472 -0.080 2.416 0.151 0.134 0.091 RESID 50 (K): 4.864 0.041 -0.025 -2.495 -0.450 0.265 RESID 51 (L): 4.696 -0.022 -1.209 -0.497 1.138 0.278 RESID 52 (G): 2.898 ----- 1.391 1.108 ----- -0.324 RESID 53 (Q): 4.644 -0.117 0.159 -0.303 -2.295 0.397 RESID 54 (E): -2.735 -0.311 1.241 1.707 0.882 -1.043 RESID 55 (T): 0.194 -0.086 -0.055 0.240 -0.101 0.204 RESID 56 (E): 2.404 -0.290 1.444 1.670 0.006 1.112 RESID 57 (A): -0.473 0.143 -0.371 0.364 0.605 0.834 RESID 58 (R): 0.153 -0.142 0.523 1.363 0.054 0.151 RESID 59 (I): 0.324 0.095 1.222 0.268 0.652 -0.210 RESID 60 (S): 2.941 0.046 -0.219 1.162 -0.088 0.066 RESID 61 (L): -1.866 -0.065 0.942 -0.323 -0.764 0.289 RESID 62 (E): 5.427 0.023 1.749 1.168 -0.822 -0.182 RESID 63 (A): -0.181 -0.020 0.874 0.785 -1.104 -0.387 RESID 64 (L): 0.010 -0.032 0.825 0.199 1.689 -0.096 RESID 65 (K): -3.913 0.102 -1.990 -0.136 0.253 -1.232 RESID 66 (A): 1.927 -0.036 0.218 0.200 -0.594 0.358 RESID 67 (D): -0.271 0.193 -0.530 -1.657 2.318 0.451 RESID 68 (A): 3.079 -0.360 2.756 1.470 0.251 0.627 RESID 69 (V): 3.133 -0.330 1.006 2.773 -0.773 0.585 RESID 70 (A): 0.471 -0.609 2.175 1.189 0.238 0.245 RESID 71 (R): -0.301 -0.328 1.374 2.699 0.354 -0.139 RESID 72 (L): 2.084 -0.192 0.658 1.391 -0.026 -0.075 RESID 73 (V): 0.503 -0.416 1.231 1.132 0.156 0.498 RESID 74 (A): -1.563 -0.302 -0.155 -0.105 -0.829 0.256 RESID 75 (R): 1.003 0.188 -0.133 0.553 1.169 0.106 RESID 76 (Q): -3.177 -0.067 2.059 -0.328 -0.533 0.407 RESID 77 (W): -2.961 0.112 -1.936 0.556 -0.115 0.606 RESID 78 (A): -0.465 0.658 -1.637 -2.817 1.956 -0.259 RESID 79 (G): 0.653 ----- -0.167 1.528 ----- -0.397 RESID 80 (V): 0.654 0.134 -0.724 -1.407 -0.301 0.038 RESID 81 (D): 6.512 -0.015 -0.644 -0.613 0.443 -0.063 RESID 82 (S): -0.371 0.078 -0.502 -0.753 3.027 0.001 RESID 83 (T): 2.350 0.396 -0.638 -2.289 0.207 0.116 RESID 84 (E): 1.352 0.181 -0.195 -0.538 0.288 0.198 RESID 85 (D): 2.962 0.351 ----- -1.213 -0.515 -0.115 RESID 86 (P): ----- -0.097 0.434 0.914 1.578 ----- RESID 87 (E): -1.487 0.233 0.269 -1.066 0.637 0.063 RESID 88 (E): -3.292 -0.024 ----- 0.231 -0.578 -0.079 RESID 89 (P): ----- 0.033 ----- 0.385 -0.074 ----- RESID 90 (P): ----- 0.015 1.815 0.369 0.045 ----- RESID 91 (D): -0.164 0.047 0.017 0.885 -0.522 0.378 RESID 92 (V): 2.056 0.338 -1.329 -1.934 0.754 0.426 RESID 93 (S): 0.769 -0.278 1.014 1.187 -0.446 0.689 RESID 94 (W): 4.674 0.125 -0.049 -1.492 1.510 -0.538 RESID 95 (A): 1.960 0.108 0.521 0.702 0.377 -0.173 RESID 96 (V): -1.020 -0.159 -0.801 0.094 0.417 1.173 RESID 97 (A): 0.999 -0.096 -1.118 1.167 -3.852 -0.771 RESID 98 (R): -1.962 -0.233 1.080 1.570 -0.063 -0.482 RESID 99 (L): -2.712 -0.188 0.766 0.657 0.120 0.068 RESID 100 (Y): -0.709 -0.280 1.094 2.678 0.220 0.453 RESID 101 (H): 1.959 0.253 0.530 2.217 1.943 0.322 RESID 102 (L): 2.725 -0.505 0.839 2.383 -0.508 0.071 RESID 103 (L): -2.845 -0.178 0.676 0.878 1.241 1.069 RESID 104 (A): 2.735 -0.273 4.704 1.931 -1.342 0.870 RESID 105 (E): 5.394 -0.291 0.785 2.055 -0.295 0.364 RESID 106 (E): -1.507 0.072 -2.029 -1.147 -0.968 -0.198 RESID 107 (K): 0.523 0.110 -0.079 0.083 -0.981 0.170 RESID 108 (L): -0.443 0.051 -0.860 -0.675 -0.766 0.721 RESID 109 (C): -3.491 0.077 ----- -1.177 -0.975 -0.256 RESID 110 (P): ----- 0.050 0.179 0.230 0.036 ----- RESID 111 (A): 4.742 -0.148 0.486 1.288 -0.314 0.485 RESID 112 (S): -3.002 0.154 0.449 0.085 -0.818 0.303 RESID 113 (L): -1.688 0.111 0.915 0.639 1.085 -0.105 RESID 114 (R): 1.051 0.253 -0.120 0.097 -1.890 -0.720 RESID 115 (D): 1.796 -0.037 0.277 1.098 -0.649 0.330 RESID 116 (V): -1.509 -0.141 -0.232 0.046 1.202 0.410 RESID 117 (A): -0.200 -0.128 2.273 0.599 0.108 -0.192 RESID 118 (Y): 0.243 -0.013 -0.173 4.737 0.410 1.148 RESID 119 (Q): 2.239 0.130 0.908 0.500 -0.123 -0.128 RESID 120 (E): 2.966 0.180 1.257 0.052 0.140 0.544 RESID 121 (A): 4.326 -0.136 -0.775 0.900 -2.506 0.054 RESID 122 (V): 0.528 -0.342 1.886 1.786 -0.454 0.391 RESID 123 (R): 4.931 -0.370 1.689 1.956 -0.059 0.011 RESID 124 (T): 1.366 -0.336 0.762 1.392 -0.257 0.747 RESID 125 (L): 2.160 -0.237 1.242 3.572 0.010 0.713 RESID 126 (S): -0.457 0.094 2.247 0.663 -0.336 1.090 RESID 127 (S): -0.265 0.121 -1.378 0.102 -0.200 -0.265 RESID 128 (R): -0.559 0.289 -1.085 -1.972 -0.604 -0.447 RESID 129 (D): 1.665 0.010 -0.037 -0.431 0.284 -0.119 RESID 130 (D): -1.294 -0.057 1.445 1.778 3.081 -0.395 RESID 131 (H): 9.920 0.129 1.579 1.009 -0.979 0.965 RESID 132 (R): 1.897 -0.025 -0.774 0.460 -0.541 1.487 RESID 133 (L): -2.949 -0.345 -0.532 0.217 0.751 0.463 RESID 134 (G): 0.274 ----- 0.736 0.164 ----- -0.083 RESID 135 (E): 3.630 -0.145 1.997 1.244 0.321 -0.649 RESID 136 (L): 0.936 -0.390 -0.322 0.619 -2.537 -0.131 RESID 137 (Q): 1.268 -0.084 1.144 1.997 0.812 1.048 RESID 138 (D): 3.941 -0.208 0.695 2.494 -0.127 0.390 RESID 139 (E): 1.821 -0.360 -0.066 1.420 0.485 0.047 RESID 140 (A): -0.663 -0.049 0.600 0.375 1.006 0.595 RESID 141 (R): 1.460 -0.235 1.098 0.803 -0.268 -0.030 RESID 142 (N): -0.051 -0.114 0.623 0.717 1.021 -0.058 RESID 143 (R): -2.108 -0.377 -0.359 0.126 0.597 0.417 RESID 144 (C): -4.223 -0.070 0.091 -3.106 0.264 -0.078 RESID 145 (G): -0.449 ----- 1.240 1.058 ----- -0.147 RESID 146 (W): -3.023 -0.263 0.703 0.614 -0.530 -0.277 RESID 147 (D): -1.151 0.002 0.976 1.264 0.731 0.103 RESID 148 (I): 1.858 0.270 0.097 -0.292 1.504 0.675 RESID 149 (A): 5.822 0.136 -0.149 -0.273 0.285 0.385 RESID 150 (G): 1.536 ----- -0.490 0.485 ----- 0.562 RESID 151 (D): 0.619 0.148 ----- -0.426 0.042 0.331 RESID 152 (P): ----- -0.090 0.805 0.862 -0.304 ----- RESID 153 (G): 0.125 ----- 0.795 0.843 ----- 0.492 RESID 154 (S): -0.686 -0.044 1.412 -0.155 0.512 -0.008 RESID 155 (I): -2.091 -0.363 -2.114 0.973 -0.911 -0.653 DATA CS_STAT_INFO N RMS: 2.562 ppm Count: 146 Average Difference: -0.509 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 166 Average Difference: 0.041 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 146 Average Difference: -0.334 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 155 Average Difference: -0.470 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 144 Average Difference: -0.025 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 146 Average Difference: -0.155 +/- 0.480 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 120.449 2.129 RESID 1 (M): HA 4.438 4.438 4.725 -0.287 RESID 1 (M): C 175.498 175.498 175.096 0.402 RESID 1 (M): CA 55.209 55.209 54.645 0.564 RESID 1 (M): CB 33.127 33.127 35.142 -2.015 RESID 1 (M): H 8.334 8.334 7.835 0.499 RESID 2 (A): N 125.676 125.676 124.530 1.146 RESID 2 (A): HA 4.321 4.321 4.798 -0.477 RESID 2 (A): C 177.475 177.475 175.841 1.634 RESID 2 (A): CA 52.543 52.543 51.602 0.941 RESID 2 (A): CB 19.224 19.224 18.461 0.763 RESID 2 (A): H 8.413 8.413 8.650 -0.237 RESID 3 (C): N 118.706 118.706 121.237 -2.531 RESID 3 (C): HA 4.582 4.582 4.517 0.065 RESID 3 (C): C 174.779 174.779 173.586 1.193 RESID 3 (C): CA 58.348 58.348 58.123 0.225 RESID 3 (C): CB 28.183 28.183 30.157 -1.974 RESID 3 (C): H 8.396 8.396 8.465 -0.069 RESID 4 (T): N 115.763 115.763 114.824 0.939 RESID 4 (T): HA 4.377 4.377 4.162 0.215 RESID 4 (T): C 174.653 174.653 174.705 -0.052 RESID 4 (T): CA 61.719 61.719 64.127 -2.408 RESID 4 (T): CB 69.767 69.767 69.297 0.470 RESID 4 (T): H 8.211 8.211 8.260 -0.049 RESID 5 (G): N 110.808 110.808 114.172 -3.364 RESID 5 (G): CA 44.433 44.433 45.473 -1.040 RESID 5 (G): H 8.222 8.222 8.251 -0.029 RESID 6 (P): HA 4.189 4.189 4.555 -0.366 RESID 6 (P): C 175.723 175.723 176.441 -0.718 RESID 6 (P): CA 63.210 63.210 62.472 0.738 RESID 6 (P): CB 31.090 31.090 32.468 -1.378 RESID 7 (S): N 115.811 115.811 112.917 2.894 RESID 7 (S): HA 4.607 4.607 4.405 0.202 RESID 7 (S): C 173.309 173.309 173.828 -0.519 RESID 7 (S): CA 57.647 57.647 59.214 -1.567 RESID 7 (S): CB 65.566 65.566 63.081 2.485 RESID 7 (S): H 8.078 8.078 8.541 -0.463 RESID 8 (L): N 121.865 121.865 118.440 3.425 RESID 8 (L): HA 4.303 4.303 4.763 -0.460 RESID 8 (L): CA 59.649 59.649 57.547 2.102 RESID 8 (L): CB 39.579 39.579 41.680 -2.101 RESID 8 (L): H 9.890 9.890 8.571 1.319 RESID 9 (P): HA 4.561 4.561 5.070 -0.509 RESID 9 (P): C 179.805 179.805 178.487 1.318 RESID 9 (P): CA 66.441 66.441 65.728 0.713 RESID 9 (P): CB 31.042 31.042 31.627 -0.585 RESID 10 (S): N 114.120 114.120 115.638 -1.518 RESID 10 (S): HA 4.356 4.356 4.180 0.176 RESID 10 (S): C 176.255 176.255 176.577 -0.322 RESID 10 (S): CA 62.273 62.273 62.176 0.097 RESID 10 (S): CB 62.789 62.789 62.656 0.133 RESID 10 (S): H 7.984 7.984 8.650 -0.666 RESID 11 (A): N 126.630 126.630 123.796 2.834 RESID 11 (A): HA 3.749 3.749 3.908 -0.159 RESID 11 (A): C 179.178 179.178 179.288 -0.110 RESID 11 (A): CA 55.193 55.193 54.379 0.814 RESID 11 (A): CB 17.365 17.365 18.177 -0.812 RESID 11 (A): H 8.407 8.407 8.077 0.330 RESID 12 (F): N 116.698 116.698 118.461 -1.763 RESID 12 (F): HA 3.937 3.937 4.079 -0.142 RESID 12 (F): C 178.386 178.386 177.236 1.150 RESID 12 (F): CA 62.011 62.011 60.586 1.425 RESID 12 (F): CB 38.775 38.775 39.082 -0.307 RESID 12 (F): H 7.743 7.743 7.629 0.114 RESID 13 (D): N 119.884 119.884 120.674 -0.790 RESID 13 (D): HA 4.402 4.402 4.505 -0.103 RESID 13 (D): C 179.625 179.625 178.750 0.875 RESID 13 (D): CA 57.354 57.354 57.209 0.145 RESID 13 (D): CB 40.257 40.257 40.780 -0.523 RESID 13 (D): H 7.914 7.914 8.514 -0.600 RESID 14 (I): N 123.303 123.303 119.001 4.302 RESID 14 (I): HA 3.640 3.640 3.846 -0.206 RESID 14 (I): C 179.123 179.123 178.095 1.028 RESID 14 (I): CA 65.438 65.438 63.882 1.556 RESID 14 (I): CB 37.466 37.466 38.130 -0.664 RESID 14 (I): H 8.115 8.115 7.843 0.272 RESID 15 (L): N 118.621 118.621 122.563 -3.942 RESID 15 (L): HA 3.846 3.846 4.231 -0.385 RESID 15 (L): C 178.603 178.603 178.263 0.340 RESID 15 (L): CA 57.504 57.504 57.371 0.133 RESID 15 (L): CB 42.035 42.035 41.793 0.242 RESID 15 (L): H 7.648 7.648 7.596 0.052 RESID 16 (G): N 103.419 103.419 105.804 -2.385 RESID 16 (G): C 175.087 175.087 174.240 0.847 RESID 16 (G): CA 46.778 46.778 45.314 1.464 RESID 16 (G): H 8.219 8.219 8.018 0.201 RESID 17 (A): N 121.895 121.895 121.703 0.192 RESID 17 (A): HA 4.381 4.381 4.611 -0.230 RESID 17 (A): C 178.051 178.051 176.984 1.067 RESID 17 (A): CA 52.239 52.239 51.705 0.534 RESID 17 (A): CB 18.869 18.869 18.841 0.028 RESID 17 (A): H 7.607 7.607 7.304 0.303 RESID 18 (A): N 121.318 121.318 123.259 -1.941 RESID 18 (A): HA 4.120 4.120 4.540 -0.420 RESID 18 (A): C 178.427 178.427 177.361 1.066 RESID 18 (A): CA 54.002 54.002 52.606 1.396 RESID 18 (A): CB 19.091 19.091 19.976 -0.885 RESID 18 (A): H 7.474 7.474 7.579 -0.105 RESID 19 (G): N 104.401 104.401 104.567 -0.166 RESID 19 (G): C 173.477 173.477 172.925 0.552 RESID 19 (G): CA 44.041 44.041 45.050 -1.009 RESID 19 (G): H 7.624 7.624 7.776 -0.152 RESID 20 (Q): N 120.141 120.141 122.014 -1.873 RESID 20 (Q): HA 3.810 3.810 3.863 -0.053 RESID 20 (Q): C 177.255 177.255 177.586 -0.331 RESID 20 (Q): CA 60.028 60.028 59.794 0.235 RESID 20 (Q): CB 29.092 29.092 28.556 0.536 RESID 20 (Q): H 8.553 8.553 8.678 -0.125 RESID 21 (D): N 116.957 116.957 117.984 -1.027 RESID 21 (D): HA 4.353 4.353 4.346 0.007 RESID 21 (D): C 179.392 179.392 178.125 1.267 RESID 21 (D): CA 57.833 57.833 57.993 -0.160 RESID 21 (D): CB 39.786 39.786 40.366 -0.580 RESID 21 (D): H 8.523 8.523 8.658 -0.135 RESID 22 (K): N 121.936 121.936 119.117 2.819 RESID 22 (K): HA 4.311 4.311 4.180 0.131 RESID 22 (K): C 178.862 178.862 178.740 0.122 RESID 22 (K): CA 57.487 57.487 58.897 -1.410 RESID 22 (K): CB 30.907 30.907 32.019 -1.112 RESID 22 (K): H 8.155 8.155 8.418 -0.263 RESID 23 (L): N 119.132 119.132 118.957 0.175 RESID 23 (L): HA 4.001 4.001 4.144 -0.143 RESID 23 (L): C 178.787 178.787 178.880 -0.093 RESID 23 (L): CA 58.360 58.360 57.074 1.286 RESID 23 (L): CB 41.243 41.243 41.081 0.162 RESID 23 (L): H 8.174 8.174 7.660 0.514 RESID 24 (L): N 120.186 120.186 120.046 0.140 RESID 24 (L): HA 3.930 3.930 3.783 0.147 RESID 24 (L): C 179.604 179.604 179.104 0.500 RESID 24 (L): CA 58.249 58.249 58.113 0.136 RESID 24 (L): CB 41.648 41.648 40.267 1.381 RESID 24 (L): H 8.628 8.628 7.443 1.185 RESID 25 (Y): N 121.109 121.109 120.616 0.493 RESID 25 (Y): HA 4.420 4.420 4.185 0.235 RESID 25 (Y): C 178.204 178.204 178.036 0.168 RESID 25 (Y): CA 60.727 60.727 61.175 -0.448 RESID 25 (Y): CB 37.439 37.439 37.876 -0.437 RESID 25 (Y): H 7.720 7.720 8.692 -0.972 RESID 26 (L): N 121.381 121.381 118.228 3.153 RESID 26 (L): HA 3.722 3.722 3.051 0.671 RESID 26 (L): C 177.963 177.963 178.956 -0.993 RESID 26 (L): CA 57.609 57.609 57.259 0.350 RESID 26 (L): CB 42.090 42.090 40.982 1.108 RESID 26 (L): H 8.533 8.533 7.457 1.076 RESID 27 (K): N 120.589 120.589 119.940 0.649 RESID 27 (K): HA 3.648 3.648 3.949 -0.301 RESID 27 (K): C 176.817 176.817 179.013 -2.196 RESID 27 (K): CA 59.880 59.880 59.029 0.851 RESID 27 (K): CB 32.131 32.131 31.836 0.295 RESID 27 (K): H 8.695 8.695 8.242 0.453 RESID 28 (H): N 113.296 113.296 115.094 -1.798 RESID 28 (H): HA 4.396 4.396 4.582 -0.186 RESID 28 (H): C 177.753 177.753 175.990 1.763 RESID 28 (H): CA 58.518 58.518 57.632 0.886 RESID 28 (H): CB 30.131 30.131 29.701 0.430 RESID 28 (H): H 7.097 7.097 8.107 -1.010 RESID 29 (K): N 120.962 120.962 120.087 0.875 RESID 29 (K): HA 3.833 3.833 4.192 -0.359 RESID 29 (K): C 178.988 178.988 178.673 0.315 RESID 29 (K): CA 59.001 59.001 58.059 0.942 RESID 29 (K): CB 33.765 33.765 33.209 0.556 RESID 29 (K): H 8.326 8.326 7.494 0.832 RESID 30 (L): N 113.735 113.735 118.157 -4.422 RESID 30 (L): HA 4.148 4.148 3.930 0.218 RESID 30 (L): C 175.849 175.849 177.633 -1.784 RESID 30 (L): CA 55.251 55.251 56.811 -1.560 RESID 30 (L): CB 41.460 41.460 40.824 0.636 RESID 30 (L): H 8.390 8.390 8.315 0.075 RESID 31 (K): N 116.451 116.451 115.364 1.087 RESID 31 (K): HA 3.640 3.640 3.964 -0.324 RESID 31 (K): C 176.422 176.422 177.324 -0.902 RESID 31 (K): CA 56.562 56.562 58.172 -1.610 RESID 31 (K): CB 32.147 32.147 32.566 -0.419 RESID 31 (K): H 6.864 6.864 7.489 -0.625 RESID 32 (T): N 116.245 116.245 115.521 0.724 RESID 32 (T): HA 4.492 4.492 4.713 -0.221 RESID 32 (T): CA 59.774 59.774 59.932 -0.159 RESID 32 (T): CB 69.772 69.772 69.495 0.277 RESID 32 (T): H 7.208 7.208 7.672 -0.464 RESID 33 (P): HA 4.228 4.228 4.583 -0.355 RESID 33 (P): C 176.358 176.358 175.643 0.715 RESID 33 (P): CA 63.381 63.381 62.389 0.992 RESID 33 (P): CB 32.235 32.235 32.393 -0.158 RESID 34 (R): N 123.301 123.301 118.509 4.792 RESID 34 (R): HA 4.740 4.740 4.752 -0.012 RESID 34 (R): CA 53.276 53.276 52.490 0.786 RESID 34 (R): CB 32.121 32.121 28.659 3.462 RESID 34 (R): H 8.454 8.454 7.978 0.476 RESID 35 (P): HA 4.337 4.337 4.441 -0.104 RESID 35 (P): C 177.915 177.915 177.235 0.680 RESID 35 (P): CA 63.486 63.486 63.519 -0.033 RESID 35 (P): CB 31.830 31.830 29.948 1.881 RESID 36 (G): N 110.579 110.579 113.800 -3.221 RESID 36 (G): C 174.396 174.396 174.266 0.130 RESID 36 (G): CA 45.990 45.990 44.549 1.441 RESID 36 (G): H 8.818 8.818 8.607 0.211 RESID 37 (C): N 118.222 118.222 119.197 -0.975 RESID 37 (C): HA 4.696 4.696 4.419 0.277 RESID 37 (C): C 174.123 174.123 174.818 -0.695 RESID 37 (C): CA 58.205 58.205 59.238 -1.033 RESID 37 (C): CB 27.965 27.965 28.947 -0.982 RESID 37 (C): H 7.714 7.714 7.632 0.082 RESID 38 (Q): N 123.427 123.427 122.969 0.458 RESID 38 (Q): HA 4.305 4.305 4.422 -0.117 RESID 38 (Q): C 176.276 176.276 175.431 0.845 RESID 38 (Q): CA 57.749 57.749 55.773 1.976 RESID 38 (Q): CB 28.685 28.685 29.740 -1.055 RESID 38 (Q): H 8.822 8.822 8.373 0.449 RESID 39 (G): N 109.239 109.239 107.349 1.890 RESID 39 (G): C 174.870 174.870 175.456 -0.586 RESID 39 (G): CA 45.151 45.151 45.451 -0.300 RESID 39 (G): H 8.804 8.804 8.238 0.566 RESID 40 (Q): N 119.686 119.686 121.126 -1.440 RESID 40 (Q): HA 3.808 3.808 4.004 -0.196 RESID 40 (Q): C 176.371 176.371 177.091 -0.720 RESID 40 (Q): CA 59.556 59.556 59.450 0.106 RESID 40 (Q): CB 28.727 28.727 28.809 -0.083 RESID 40 (Q): H 8.393 8.393 8.418 -0.025 RESID 41 (D): N 118.745 118.745 120.411 -1.666 RESID 41 (D): HA 4.423 4.423 4.324 0.099 RESID 41 (D): C 178.998 178.998 178.711 0.287 RESID 41 (D): CA 56.380 56.380 57.352 -0.972 RESID 41 (D): CB 39.338 39.338 40.383 -1.045 RESID 41 (D): H 8.378 8.378 8.333 0.045 RESID 42 (L): N 124.709 124.709 119.007 5.702 RESID 42 (L): HA 3.943 3.943 4.036 -0.093 RESID 42 (L): C 177.927 177.927 178.657 -0.730 RESID 42 (L): CA 57.422 57.422 57.749 -0.327 RESID 42 (L): CB 41.248 41.248 41.770 -0.522 RESID 42 (L): H 8.112 8.112 7.908 0.204 RESID 43 (L): N 118.567 118.567 120.212 -1.645 RESID 43 (L): HA 4.106 4.106 3.716 0.390 RESID 43 (L): C 178.079 178.079 178.125 -0.046 RESID 43 (L): CA 57.399 57.399 57.019 0.380 RESID 43 (L): CB 40.594 40.594 41.170 -0.576 RESID 43 (L): H 8.000 8.000 7.462 0.538 RESID 44 (H): N 118.301 118.301 117.265 1.036 RESID 44 (H): HA 3.696 3.696 4.002 -0.306 RESID 44 (H): C 175.892 175.892 176.691 -0.799 RESID 44 (H): CA 61.411 61.411 58.194 3.217 RESID 44 (H): CB 29.643 29.643 30.151 -0.508 RESID 44 (H): H 8.680 8.680 8.619 0.061 RESID 45 (A): N 119.693 119.693 119.943 -0.250 RESID 45 (A): HA 3.833 3.833 4.282 -0.449 RESID 45 (A): C 179.114 179.114 177.878 1.236 RESID 45 (A): CA 55.773 55.773 53.696 2.077 RESID 45 (A): CB 17.386 17.386 18.926 -1.540 RESID 45 (A): H 7.446 7.446 8.118 -0.672 RESID 46 (M): N 116.005 116.005 116.254 -0.249 RESID 46 (M): HA 3.775 3.775 4.073 -0.298 RESID 46 (M): C 177.728 177.728 176.855 0.873 RESID 46 (M): CA 60.106 60.106 57.297 2.809 RESID 46 (M): CB 33.824 33.824 32.536 1.288 RESID 46 (M): H 7.864 7.864 7.327 0.537 RESID 47 (V): N 121.171 121.171 119.549 1.622 RESID 47 (V): HA 3.244 3.244 3.634 -0.390 RESID 47 (V): C 177.376 177.376 177.116 0.260 RESID 47 (V): CA 67.275 67.275 64.484 2.791 RESID 47 (V): CB 31.207 31.207 31.432 -0.225 RESID 47 (V): H 8.403 8.403 8.238 0.165 RESID 48 (L): N 117.798 117.798 119.615 -1.817 RESID 48 (L): HA 3.748 3.748 3.871 -0.123 RESID 48 (L): C 179.538 179.538 179.095 0.443 RESID 48 (L): CA 58.339 58.339 57.557 0.782 RESID 48 (L): CB 41.153 41.153 40.451 0.702 RESID 48 (L): H 7.823 7.823 7.389 0.434 RESID 49 (L): N 118.085 118.085 117.937 0.148 RESID 49 (L): HA 3.819 3.819 4.063 -0.244 RESID 49 (L): C 181.440 181.440 178.767 2.673 RESID 49 (L): CA 58.306 58.306 58.245 0.061 RESID 49 (L): CB 41.133 41.133 41.715 -0.582 RESID 49 (L): H 7.844 7.844 8.213 -0.369 RESID 50 (K): N 120.240 120.240 116.666 3.574 RESID 50 (K): HA 4.165 4.165 4.111 0.054 RESID 50 (K): C 178.310 178.310 177.844 0.466 RESID 50 (K): CA 56.179 56.179 58.441 -2.262 RESID 50 (K): CB 31.135 31.135 31.771 -0.636 RESID 50 (K): H 8.125 8.125 8.104 0.021 RESID 51 (L): N 120.032 120.032 115.775 4.257 RESID 51 (L): HA 4.311 4.311 4.439 -0.128 RESID 51 (L): C 177.207 177.207 178.432 -1.225 RESID 51 (L): CA 55.371 55.371 54.820 0.551 RESID 51 (L): CB 43.630 43.630 42.637 0.993 RESID 51 (L): H 8.025 8.025 7.379 0.646 RESID 52 (G): N 108.071 108.071 106.565 1.506 RESID 52 (G): C 175.160 175.160 173.962 1.198 RESID 52 (G): CA 45.674 45.674 44.962 0.712 RESID 52 (G): H 7.900 7.900 8.141 -0.241 RESID 53 (Q): N 122.790 122.790 117.909 4.881 RESID 53 (Q): HA 4.612 4.612 4.674 -0.062 RESID 53 (Q): C 175.887 175.887 176.252 -0.365 RESID 53 (Q): CA 54.062 54.062 54.011 0.051 RESID 53 (Q): CB 26.062 26.062 28.756 -2.694 RESID 53 (Q): H 8.073 8.073 7.810 0.263 RESID 54 (E): N 120.601 120.601 122.180 -1.579 RESID 54 (E): HA 3.725 3.725 3.885 -0.160 RESID 54 (E): C 178.242 178.242 177.021 1.221 RESID 54 (E): CA 60.753 60.753 59.282 1.471 RESID 54 (E): CB 30.072 30.072 28.707 1.365 RESID 54 (E): H 7.753 7.753 8.732 -0.979 RESID 55 (T): N 116.391 116.391 116.419 -0.028 RESID 55 (T): HA 3.871 3.871 3.939 -0.068 RESID 55 (T): C 176.644 176.644 176.685 -0.041 RESID 55 (T): CA 67.028 67.028 66.586 0.442 RESID 55 (T): CB 68.161 68.161 68.352 -0.191 RESID 55 (T): H 8.517 8.517 8.186 0.331 RESID 56 (E): N 121.830 121.830 119.309 2.521 RESID 56 (E): HA 3.943 3.943 4.260 -0.317 RESID 56 (E): C 179.578 179.578 178.047 1.531 RESID 56 (E): CA 60.068 60.068 58.709 1.359 RESID 56 (E): CB 29.322 29.322 29.740 -0.418 RESID 56 (E): H 8.589 8.589 7.988 0.601 RESID 57 (A): N 122.430 122.430 123.174 -0.744 RESID 57 (A): HA 3.902 3.902 3.827 0.075 RESID 57 (A): C 179.389 179.389 179.834 -0.445 RESID 57 (A): CA 55.469 55.469 55.104 0.365 RESID 57 (A): CB 18.854 18.854 18.196 0.658 RESID 57 (A): H 8.625 8.625 7.911 0.714 RESID 58 (R): N 117.333 117.333 117.411 -0.078 RESID 58 (R): HA 3.838 3.838 3.991 -0.153 RESID 58 (R): C 179.304 179.304 178.684 0.620 RESID 58 (R): CA 60.822 60.822 59.592 1.230 RESID 58 (R): CB 30.058 30.058 29.988 0.070 RESID 58 (R): H 8.465 8.465 8.296 0.169 RESID 59 (I): N 121.120 121.120 121.247 -0.127 RESID 59 (I): HA 3.761 3.761 3.701 0.060 RESID 59 (I): C 179.389 179.389 178.240 1.149 RESID 59 (I): CA 65.223 65.223 64.957 0.266 RESID 59 (I): CB 38.301 38.301 37.596 0.705 RESID 59 (I): H 7.746 7.746 7.865 -0.119 RESID 60 (S): N 117.548 117.548 115.540 2.008 RESID 60 (S): HA 4.252 4.252 4.194 0.058 RESID 60 (S): C 177.179 177.179 177.314 -0.135 RESID 60 (S): CA 62.616 62.616 61.681 0.935 RESID 60 (S): CB 62.765 62.765 63.073 -0.308 RESID 60 (S): H 8.008 8.008 8.204 -0.196 RESID 61 (L): N 120.438 120.438 122.260 -1.822 RESID 61 (L): HA 3.933 3.933 3.966 -0.033 RESID 61 (L): C 180.019 180.019 179.209 0.810 RESID 61 (L): CA 57.927 57.927 58.258 -0.331 RESID 61 (L): CB 41.239 41.239 41.742 -0.503 RESID 61 (L): H 8.687 8.687 8.601 0.086 RESID 62 (E): N 123.559 123.559 119.456 4.103 RESID 62 (E): HA 4.077 4.077 3.922 0.155 RESID 62 (E): C 179.190 179.190 178.086 1.104 RESID 62 (E): CA 59.308 59.308 59.158 0.150 RESID 62 (E): CB 28.857 28.857 29.534 -0.677 RESID 62 (E): H 8.303 8.303 8.729 -0.426 RESID 63 (A): N 120.247 120.247 119.916 0.331 RESID 63 (A): HA 4.258 4.258 4.244 0.014 RESID 63 (A): C 178.930 178.930 178.185 0.745 RESID 63 (A): CA 54.035 54.035 53.609 0.426 RESID 63 (A): CB 17.903 17.903 18.974 -1.071 RESID 63 (A): H 7.264 7.264 7.743 -0.479 RESID 64 (L): N 117.882 117.882 117.147 0.735 RESID 64 (L): HA 4.501 4.501 4.624 -0.123 RESID 64 (L): C 177.475 177.475 177.387 0.088 RESID 64 (L): CA 53.929 53.929 53.583 0.346 RESID 64 (L): CB 42.710 42.710 41.214 1.496 RESID 64 (L): H 7.214 7.214 7.664 -0.450 RESID 65 (K): N 117.238 117.238 121.229 -3.991 RESID 65 (K): HA 4.016 4.016 4.058 -0.042 RESID 65 (K): C 175.742 175.742 176.483 -0.741 RESID 65 (K): CA 59.157 59.157 58.745 0.412 RESID 65 (K): CB 32.395 32.395 31.830 0.565 RESID 65 (K): H 6.972 6.972 7.630 -0.658 RESID 66 (A): N 123.105 123.105 121.514 1.591 RESID 66 (A): HA 4.198 4.198 4.435 -0.237 RESID 66 (A): C 177.322 177.322 177.180 0.142 RESID 66 (A): CA 53.609 53.609 52.163 1.446 RESID 66 (A): CB 18.409 18.409 19.451 -1.042 RESID 66 (A): H 8.442 8.442 8.037 0.405 RESID 67 (D): N 119.782 119.782 121.001 -1.219 RESID 67 (D): HA 4.700 4.700 4.713 -0.013 RESID 67 (D): C 176.206 176.206 175.564 0.642 RESID 67 (D): CA 53.116 53.116 53.822 -0.706 RESID 67 (D): CB 42.974 42.974 41.671 1.303 RESID 67 (D): H 8.447 8.447 7.967 0.480 RESID 68 (A): N 128.893 128.893 128.944 -0.051 RESID 68 (A): HA 3.867 3.867 4.096 -0.229 RESID 68 (A): C 180.524 180.524 178.348 2.176 RESID 68 (A): CA 55.476 55.476 54.722 0.754 RESID 68 (A): CB 19.226 19.226 19.044 0.182 RESID 68 (A): H 9.029 9.029 8.699 0.330 RESID 69 (V): N 119.037 119.037 117.264 1.773 RESID 69 (V): HA 3.583 3.583 3.730 -0.147 RESID 69 (V): C 177.398 177.398 177.249 0.149 RESID 69 (V): CA 66.563 66.563 65.208 1.355 RESID 69 (V): CB 30.320 30.320 31.956 -1.636 RESID 69 (V): H 8.557 8.557 7.907 0.650 RESID 70 (A): N 123.436 123.436 122.865 0.571 RESID 70 (A): HA 3.816 3.816 4.065 -0.249 RESID 70 (A): C 180.426 180.426 179.309 1.117 RESID 70 (A): CA 55.556 55.556 55.431 0.125 RESID 70 (A): CB 19.095 19.095 18.259 0.836 RESID 70 (A): H 7.712 7.712 7.959 -0.247 RESID 71 (R): N 116.298 116.298 116.682 -0.384 RESID 71 (R): HA 3.967 3.967 3.989 -0.022 RESID 71 (R): C 178.852 178.852 178.124 0.728 RESID 71 (R): CA 60.411 60.411 58.560 1.851 RESID 71 (R): CB 30.737 30.737 29.580 1.157 RESID 71 (R): H 8.006 8.006 7.762 0.244 RESID 72 (L): N 122.591 122.591 120.079 2.512 RESID 72 (L): HA 4.123 4.123 4.404 -0.281 RESID 72 (L): C 178.295 178.295 178.199 0.096 RESID 72 (L): CA 58.526 58.526 57.397 1.129 RESID 72 (L): CB 41.697 41.697 42.059 -0.362 RESID 72 (L): H 7.542 7.542 7.518 0.024 RESID 73 (V): N 119.763 119.763 119.466 0.297 RESID 73 (V): HA 3.763 3.763 4.378 -0.615 RESID 73 (V): C 177.988 177.988 177.630 0.358 RESID 73 (V): CA 66.594 66.594 64.870 1.724 RESID 73 (V): CB 31.293 31.293 30.597 0.696 RESID 73 (V): H 8.282 8.282 8.480 -0.198 RESID 74 (A): N 121.123 121.123 123.308 -2.185 RESID 74 (A): HA 4.019 4.019 4.303 -0.284 RESID 74 (A): C 179.379 179.379 178.289 1.090 RESID 74 (A): CA 54.682 54.682 55.578 -0.896 RESID 74 (A): CB 18.052 18.052 18.889 -0.837 RESID 74 (A): H 8.389 8.389 8.016 0.373 RESID 75 (R): N 117.746 117.746 115.785 1.961 RESID 75 (R): HA 4.388 4.388 4.519 -0.131 RESID 75 (R): C 178.501 178.501 178.175 0.326 RESID 75 (R): CA 58.518 58.518 57.588 0.930 RESID 75 (R): CB 30.896 30.896 29.981 0.915 RESID 75 (R): H 8.060 8.060 7.848 0.212 RESID 76 (Q): N 116.893 116.893 120.099 -3.206 RESID 76 (Q): HA 3.936 3.936 4.072 -0.136 RESID 76 (Q): C 177.929 177.929 175.845 2.084 RESID 76 (Q): CA 58.122 58.122 58.273 -0.151 RESID 76 (Q): CB 28.429 28.429 29.022 -0.593 RESID 76 (Q): H 8.446 8.446 7.910 0.536 RESID 77 (W): N 115.089 115.089 118.795 -3.706 RESID 77 (W): HA 4.859 4.859 4.678 0.181 RESID 77 (W): C 175.976 175.976 178.042 -2.066 RESID 77 (W): CA 59.383 59.383 58.779 0.605 RESID 77 (W): CB 30.977 30.977 30.716 0.261 RESID 77 (W): H 8.239 8.239 7.836 0.403 RESID 78 (A): N 119.710 119.710 119.361 0.349 RESID 78 (A): HA 4.813 4.813 4.120 0.693 RESID 78 (A): C 177.056 177.056 178.515 -1.459 RESID 78 (A): CA 51.042 51.042 54.207 -3.165 RESID 78 (A): CB 20.809 20.809 19.076 1.733 RESID 78 (A): H 7.568 7.568 7.779 -0.211 RESID 79 (G): N 107.532 107.532 106.556 0.976 RESID 79 (G): C 174.552 174.552 174.785 -0.233 RESID 79 (G): CA 46.759 46.759 44.449 2.310 RESID 79 (G): H 7.916 7.916 7.947 -0.031 RESID 80 (V): N 120.012 120.012 119.573 0.439 RESID 80 (V): HA 3.936 3.936 3.869 0.067 RESID 80 (V): C 175.293 175.293 176.825 -1.532 RESID 80 (V): CA 62.394 62.394 63.495 -1.101 RESID 80 (V): CB 32.028 32.028 32.105 -0.077 RESID 80 (V): H 7.596 7.596 7.947 -0.351 RESID 81 (D): N 126.465 126.465 119.613 6.852 RESID 81 (D): HA 4.601 4.601 4.481 0.120 RESID 81 (D): C 175.900 175.900 175.195 0.705 RESID 81 (D): CA 54.275 54.275 54.743 -0.468 RESID 81 (D): CB 41.197 41.197 40.929 0.268 RESID 81 (D): H 8.430 8.430 8.500 -0.070 RESID 82 (S): N 115.688 115.688 109.937 5.751 RESID 82 (S): HA 4.527 4.527 4.125 0.402 RESID 82 (S): C 174.749 174.749 174.395 0.354 RESID 82 (S): CA 57.813 57.813 58.544 -0.731 RESID 82 (S): CB 64.274 64.274 61.694 2.580 RESID 82 (S): H 8.120 8.120 7.999 0.121 RESID 83 (T): N 115.318 115.318 107.654 7.664 RESID 83 (T): HA 4.313 4.313 3.987 0.326 RESID 83 (T): C 174.525 174.525 175.103 -0.578 RESID 83 (T): CA 62.125 62.125 63.566 -1.441 RESID 83 (T): CB 69.400 69.400 69.165 0.235 RESID 83 (T): H 8.296 8.296 8.153 0.143 RESID 84 (E): N 122.674 122.674 120.279 2.395 RESID 84 (E): HA 4.223 4.223 4.430 -0.207 RESID 84 (E): C 175.704 175.704 174.531 1.173 RESID 84 (E): CA 56.278 56.278 54.500 1.778 RESID 84 (E): CB 30.509 30.509 31.441 -0.932 RESID 84 (E): H 8.292 8.292 7.732 0.560 RESID 85 (D): N 123.022 123.022 119.658 3.364 RESID 85 (D): HA 4.831 4.831 4.824 0.007 RESID 85 (D): CA 52.701 52.701 51.233 1.468 RESID 85 (D): CB 40.972 40.972 41.752 -0.779 RESID 85 (D): H 8.369 8.369 8.490 -0.121 RESID 86 (P): HA 4.387 4.387 4.593 -0.206 RESID 86 (P): C 176.488 176.488 175.818 0.670 RESID 86 (P): CA 63.408 63.408 62.693 0.715 RESID 86 (P): CB 32.010 32.010 30.649 1.361 RESID 87 (E): N 119.923 119.923 122.516 -2.593 RESID 87 (E): HA 4.316 4.316 4.484 -0.168 RESID 87 (E): C 175.945 175.945 175.017 0.928 RESID 87 (E): CA 55.748 55.748 54.618 1.130 RESID 87 (E): CB 31.103 31.103 31.663 -0.560 RESID 87 (E): H 8.147 8.147 7.844 0.303 RESID 88 (E): N 123.715 123.715 123.466 0.249 RESID 88 (E): HA 4.524 4.524 4.292 0.232 RESID 88 (E): CA 54.394 54.394 55.957 -1.563 RESID 88 (E): CB 29.796 29.796 29.501 0.295 RESID 88 (E): H 8.535 8.535 8.567 -0.032 RESID 89 (P): HA 4.673 4.673 4.665 0.008 RESID 89 (P): CA 61.531 61.531 61.387 0.144 RESID 89 (P): CB 31.575 31.575 31.530 0.045 RESID 90 (P): HA 4.475 4.475 4.548 -0.073 RESID 90 (P): C 178.075 178.075 176.174 1.901 RESID 90 (P): CA 64.211 64.211 64.267 -0.056 RESID 90 (P): CB 31.963 31.963 31.986 -0.024 RESID 91 (D): N 117.462 117.462 117.005 0.457 RESID 91 (D): HA 5.047 5.047 5.074 -0.027 RESID 91 (D): C 177.630 177.630 176.897 0.733 RESID 91 (D): CA 54.012 54.012 53.825 0.187 RESID 91 (D): CB 40.281 40.281 40.687 -0.406 RESID 91 (D): H 8.698 8.698 8.056 0.642 RESID 92 (V): N 121.506 121.506 120.166 1.340 RESID 92 (V): HA 4.002 4.002 3.860 0.142 RESID 92 (V): C 175.925 175.925 176.501 -0.576 RESID 92 (V): CA 65.261 65.261 66.401 -1.141 RESID 92 (V): CB 32.046 32.046 32.089 -0.043 RESID 92 (V): H 7.871 7.871 7.442 0.429 RESID 93 (S): N 116.700 116.700 113.420 3.280 RESID 93 (S): HA 3.991 3.991 4.501 -0.510 RESID 93 (S): C 177.348 177.348 176.035 1.313 RESID 93 (S): CA 62.476 62.476 60.712 1.764 RESID 93 (S): CB 61.943 61.943 63.285 -1.342 RESID 93 (S): H 9.011 9.011 8.359 0.652 RESID 94 (W): N 127.970 127.970 125.143 2.827 RESID 94 (W): HA 4.407 4.407 4.498 -0.091 RESID 94 (W): C 177.839 177.839 177.310 0.529 RESID 94 (W): CA 58.506 58.506 60.490 -1.984 RESID 94 (W): CB 29.988 29.988 28.458 1.530 RESID 94 (W): H 7.721 7.721 8.062 -0.341 RESID 95 (A): N 122.881 122.881 121.695 1.186 RESID 95 (A): HA 3.990 3.990 3.905 0.085 RESID 95 (A): C 180.183 180.183 179.824 0.359 RESID 95 (A): CA 55.911 55.911 55.355 0.556 RESID 95 (A): CB 18.651 18.651 17.946 0.705 RESID 95 (A): H 8.205 8.205 8.085 0.120 RESID 96 (V): N 117.023 117.023 118.799 -1.776 RESID 96 (V): HA 3.416 3.416 3.609 -0.193 RESID 96 (V): C 177.239 177.239 177.407 -0.168 RESID 96 (V): CA 67.338 67.338 66.069 1.269 RESID 96 (V): CB 31.671 31.671 31.951 -0.280 RESID 96 (V): H 8.844 8.844 7.706 1.138 RESID 97 (A): N 122.999 122.999 121.288 1.711 RESID 97 (A): HA 3.727 3.727 3.856 -0.129 RESID 97 (A): C 178.285 178.285 179.728 -1.443 RESID 97 (A): CA 55.999 55.999 54.707 1.292 RESID 97 (A): CB 14.195 14.195 18.177 -3.982 RESID 97 (A): H 7.568 7.568 7.927 -0.359 RESID 98 (R): N 116.176 116.176 116.465 -0.289 RESID 98 (R): HA 4.066 4.066 4.351 -0.285 RESID 98 (R): C 180.142 180.142 179.246 0.896 RESID 98 (R): CA 60.281 60.281 58.201 2.080 RESID 98 (R): CB 30.211 30.211 30.359 -0.148 RESID 98 (R): H 7.847 7.847 8.322 -0.475 RESID 99 (L): N 119.745 119.745 122.646 -2.901 RESID 99 (L): HA 4.033 4.033 4.061 -0.028 RESID 99 (L): C 178.949 178.949 178.432 0.517 RESID 99 (L): CA 58.336 58.336 57.535 0.801 RESID 99 (L): CB 41.822 41.822 42.023 -0.201 RESID 99 (L): H 8.458 8.458 8.180 0.278 RESID 100 (Y): N 117.730 117.730 117.659 0.071 RESID 100 (Y): HA 3.868 3.868 4.184 -0.316 RESID 100 (Y): C 178.607 178.607 177.264 1.343 RESID 100 (Y): CA 63.505 63.505 61.459 2.046 RESID 100 (Y): CB 38.070 38.070 37.951 0.119 RESID 100 (Y): H 8.941 8.941 8.812 0.129 RESID 101 (H): N 119.797 119.797 117.746 2.051 RESID 101 (H): HA 4.523 4.523 4.433 0.090 RESID 101 (H): C 176.559 176.559 175.797 0.762 RESID 101 (H): CA 61.166 61.166 58.839 2.327 RESID 101 (H): CB 31.451 31.451 29.438 2.013 RESID 101 (H): H 8.610 8.610 8.113 0.497 RESID 102 (L): N 118.531 118.531 117.815 0.716 RESID 102 (L): HA 3.805 3.805 4.056 -0.251 RESID 102 (L): C 179.429 179.429 178.774 0.655 RESID 102 (L): CA 57.882 57.882 56.073 1.809 RESID 102 (L): CB 42.020 42.020 42.291 -0.271 RESID 102 (L): H 7.335 7.335 7.484 -0.149 RESID 103 (L): N 117.525 117.525 121.095 -3.570 RESID 103 (L): HA 3.739 3.739 3.884 -0.145 RESID 103 (L): C 178.774 178.774 178.055 0.719 RESID 103 (L): CA 58.110 58.110 57.712 0.397 RESID 103 (L): CB 42.030 42.030 41.237 0.793 RESID 103 (L): H 8.465 8.465 7.475 0.990 RESID 104 (A): N 122.967 122.967 118.798 4.169 RESID 104 (A): HA 4.440 4.440 4.589 -0.149 RESID 104 (A): C 182.971 182.971 178.629 4.342 RESID 104 (A): CA 54.971 54.971 53.733 1.238 RESID 104 (A): CB 17.514 17.514 18.676 -1.162 RESID 104 (A): H 8.590 8.590 7.661 0.929 RESID 105 (E): N 122.966 122.966 116.284 6.682 RESID 105 (E): HA 4.002 4.002 4.366 -0.364 RESID 105 (E): C 178.604 178.604 177.520 1.084 RESID 105 (E): CA 59.395 59.395 57.110 2.285 RESID 105 (E): CB 29.794 29.794 29.774 0.020 RESID 105 (E): H 8.438 8.438 8.041 0.397 RESID 106 (E): N 115.233 115.233 118.165 -2.932 RESID 106 (E): HA 4.405 4.405 4.292 0.113 RESID 106 (E): C 174.792 174.792 176.802 -2.010 RESID 106 (E): CA 55.097 55.097 56.242 -1.145 RESID 106 (E): CB 28.976 28.976 30.243 -1.267 RESID 106 (E): H 7.407 7.407 7.519 -0.112 RESID 107 (K): N 113.470 113.470 113.911 -0.441 RESID 107 (K): HA 4.061 4.061 4.038 0.023 RESID 107 (K): C 176.354 176.354 176.254 0.100 RESID 107 (K): CA 57.158 57.158 57.013 0.145 RESID 107 (K): CB 28.274 28.274 29.429 -1.155 RESID 107 (K): H 8.007 8.007 7.854 0.153 RESID 108 (L): N 116.464 116.464 116.680 -0.216 RESID 108 (L): HA 4.365 4.365 4.352 0.013 RESID 108 (L): C 175.618 175.618 176.489 -0.871 RESID 108 (L): CA 55.105 55.105 55.521 -0.416 RESID 108 (L): CB 42.410 42.410 42.802 -0.392 RESID 108 (L): H 8.486 8.486 7.698 0.788 RESID 109 (C): N 112.678 112.678 116.153 -3.475 RESID 109 (C): HA 4.996 4.996 4.975 0.021 RESID 109 (C): CA 54.523 54.523 55.708 -1.185 RESID 109 (C): CB 28.860 28.860 29.344 -0.484 RESID 109 (C): H 7.456 7.456 7.512 -0.056 RESID 110 (P): HA 4.560 4.560 4.526 0.034 RESID 110 (P): C 177.619 177.619 177.007 0.612 RESID 110 (P): CA 62.725 62.725 62.355 0.370 RESID 110 (P): CB 32.413 32.413 32.511 -0.098 RESID 111 (A): N 126.794 126.794 120.594 6.200 RESID 111 (A): HA 3.971 3.971 4.231 -0.260 RESID 111 (A): C 179.200 179.200 179.603 -0.403 RESID 111 (A): CA 55.301 55.301 53.981 1.320 RESID 111 (A): CB 17.909 17.909 18.463 -0.554 RESID 111 (A): H 8.966 8.966 8.426 0.540 RESID 112 (S): N 111.548 111.548 116.001 -4.453 RESID 112 (S): HA 4.265 4.265 4.013 0.252 RESID 112 (S): C 176.764 176.764 176.220 0.544 RESID 112 (S): CA 60.887 60.887 61.511 -0.624 RESID 112 (S): CB 61.877 61.877 62.625 -0.748 RESID 112 (S): H 8.382 8.382 8.326 0.056 RESID 113 (L): N 120.782 120.782 119.764 1.018 RESID 113 (L): HA 4.196 4.196 3.819 0.377 RESID 113 (L): C 179.317 179.317 178.335 0.982 RESID 113 (L): CA 57.368 57.368 57.464 -0.096 RESID 113 (L): CB 42.376 42.376 40.175 2.201 RESID 113 (L): H 7.447 7.447 7.777 -0.330 RESID 114 (R): N 119.705 119.705 119.546 0.159 RESID 114 (R): HA 4.075 4.075 3.808 0.267 RESID 114 (R): C 177.762 177.762 178.334 -0.572 RESID 114 (R): CA 59.708 59.708 59.422 0.285 RESID 114 (R): CB 27.948 27.948 29.793 -1.845 RESID 114 (R): H 7.196 7.196 7.822 -0.626 RESID 115 (D): N 121.346 121.346 119.748 1.598 RESID 115 (D): HA 4.833 4.833 4.873 -0.040 RESID 115 (D): C 178.631 178.631 178.557 0.074 RESID 115 (D): CA 58.149 58.149 57.821 0.328 RESID 115 (D): CB 39.862 39.862 40.509 -0.647 RESID 115 (D): H 7.857 7.857 7.722 0.135 RESID 116 (V): N 118.999 118.999 120.515 -1.516 RESID 116 (V): HA 3.805 3.805 3.538 0.267 RESID 116 (V): C 178.229 178.229 177.611 0.618 RESID 116 (V): CA 66.186 66.186 67.234 -1.048 RESID 116 (V): CB 32.101 32.101 31.437 0.664 RESID 116 (V): H 8.106 8.106 8.368 -0.262 RESID 117 (A): N 121.897 121.897 121.784 0.113 RESID 117 (A): HA 3.823 3.823 3.908 -0.085 RESID 117 (A): C 181.836 181.836 179.289 2.547 RESID 117 (A): CA 55.590 55.590 55.109 0.481 RESID 117 (A): CB 18.080 18.080 18.236 -0.156 RESID 117 (A): H 8.166 8.166 8.262 -0.096 RESID 118 (Y): N 119.200 119.200 119.009 0.191 RESID 118 (Y): HA 3.993 3.993 4.066 -0.073 RESID 118 (Y): C 178.365 178.365 178.642 -0.277 RESID 118 (Y): CA 65.149 65.149 60.694 4.455 RESID 118 (Y): CB 38.308 38.308 37.632 0.676 RESID 118 (Y): H 8.753 8.753 7.539 1.214 RESID 119 (Q): N 120.500 120.500 118.220 2.280 RESID 119 (Q): HA 3.979 3.979 3.831 0.148 RESID 119 (Q): C 179.265 179.265 178.436 0.829 RESID 119 (Q): CA 60.011 60.011 59.376 0.635 RESID 119 (Q): CB 28.352 28.352 28.409 -0.057 RESID 119 (Q): H 8.767 8.767 8.851 -0.084 RESID 120 (E): N 119.710 119.710 117.697 2.013 RESID 120 (E): HA 4.239 4.239 4.015 0.224 RESID 120 (E): C 179.361 179.361 178.476 0.885 RESID 120 (E): CA 58.524 58.524 59.104 -0.580 RESID 120 (E): CB 29.108 29.108 29.046 0.062 RESID 120 (E): H 8.468 8.468 8.027 0.441 RESID 121 (A): N 124.916 124.916 121.580 3.336 RESID 121 (A): HA 4.270 4.270 4.216 0.054 RESID 121 (A): C 178.468 178.468 179.378 -0.910 RESID 121 (A): CA 54.939 54.939 54.864 0.075 RESID 121 (A): CB 16.919 16.919 18.538 -1.619 RESID 121 (A): H 7.858 7.858 7.757 0.101 RESID 122 (V): N 119.263 119.263 116.740 2.523 RESID 122 (V): HA 3.269 3.269 3.584 -0.315 RESID 122 (V): C 178.487 178.487 177.520 0.967 RESID 122 (V): CA 67.130 67.130 65.065 2.065 RESID 122 (V): CB 31.467 31.467 30.650 0.817 RESID 122 (V): H 8.480 8.480 8.036 0.444 RESID 123 (R): N 121.580 121.580 121.008 0.572 RESID 123 (R): HA 3.949 3.949 4.196 -0.247 RESID 123 (R): C 179.253 179.253 178.404 0.849 RESID 123 (R): CA 60.050 60.050 58.480 1.570 RESID 123 (R): CB 30.044 30.044 28.776 1.268 RESID 123 (R): H 8.315 8.315 8.315 -0.000 RESID 124 (T): N 117.270 117.270 116.535 0.735 RESID 124 (T): HA 3.842 3.842 4.048 -0.206 RESID 124 (T): C 177.007 177.007 177.252 -0.245 RESID 124 (T): CA 67.265 67.265 66.289 0.976 RESID 124 (T): CB 68.514 68.514 68.637 -0.123 RESID 124 (T): H 8.245 8.245 7.832 0.413 RESID 125 (L): N 122.795 122.795 119.849 2.946 RESID 125 (L): HA 3.963 3.963 4.276 -0.313 RESID 125 (L): C 179.697 179.697 178.393 1.304 RESID 125 (L): CA 61.502 61.502 57.337 4.165 RESID 125 (L): CB 41.388 41.388 41.783 -0.395 RESID 125 (L): H 8.559 8.559 7.833 0.726 RESID 126 (S): N 114.738 114.738 115.595 -0.857 RESID 126 (S): HA 4.279 4.279 4.088 0.191 RESID 126 (S): C 178.291 178.291 177.098 1.193 RESID 126 (S): CA 61.747 61.747 61.521 0.226 RESID 126 (S): CB 62.745 62.745 62.858 -0.113 RESID 126 (S): H 8.730 8.730 8.238 0.492 RESID 127 (S): N 117.148 117.148 118.640 -1.492 RESID 127 (S): HA 4.319 4.319 4.223 0.096 RESID 127 (S): C 174.474 174.474 176.193 -1.719 RESID 127 (S): CA 61.392 61.392 61.273 0.119 RESID 127 (S): CB 63.190 63.190 63.259 -0.069 RESID 127 (S): H 8.018 8.018 8.548 -0.530 RESID 128 (R): N 116.741 116.741 118.362 -1.621 RESID 128 (R): HA 4.769 4.769 4.397 0.372 RESID 128 (R): C 174.919 174.919 175.901 -0.982 RESID 128 (R): CA 54.534 54.534 56.028 -1.494 RESID 128 (R): CB 30.715 30.715 30.356 0.359 RESID 128 (R): H 7.086 7.086 7.524 -0.438 RESID 129 (D): N 120.967 120.967 117.691 3.276 RESID 129 (D): HA 4.338 4.338 4.281 0.057 RESID 129 (D): C 175.052 175.052 175.498 -0.446 RESID 129 (D): CA 55.105 55.105 55.978 -0.873 RESID 129 (D): CB 39.381 39.381 39.118 0.263 RESID 129 (D): H 8.020 8.020 8.303 -0.283 RESID 130 (D): N 117.331 117.331 117.713 -0.382 RESID 130 (D): HA 4.494 4.494 4.435 0.059 RESID 130 (D): C 178.975 178.975 177.985 0.990 RESID 130 (D): CA 55.234 55.234 55.124 0.110 RESID 130 (D): CB 45.115 45.115 42.050 3.064 RESID 130 (D): H 7.825 7.825 8.071 -0.246 RESID 131 (H): N 127.457 127.457 119.759 7.698 RESID 131 (H): HA 4.625 4.625 4.430 0.195 RESID 131 (H): C 176.258 176.258 174.049 2.209 RESID 131 (H): CA 58.290 58.290 57.574 0.716 RESID 131 (H): CB 29.040 29.040 29.724 -0.684 RESID 131 (H): H 9.221 9.221 8.991 0.230 RESID 132 (R): N 120.735 120.735 116.193 4.542 RESID 132 (R): HA 4.618 4.618 4.406 0.212 RESID 132 (R): C 175.687 175.687 176.867 -1.180 RESID 132 (R): CA 55.707 55.707 55.353 0.354 RESID 132 (R): CB 29.267 29.267 30.721 -1.454 RESID 132 (R): H 9.479 9.479 7.971 1.508 RESID 133 (L): N 120.131 120.131 123.233 -3.102 RESID 133 (L): HA 3.675 3.675 3.878 -0.203 RESID 133 (L): C 177.272 177.272 177.839 -0.567 RESID 133 (L): CA 58.704 58.704 58.572 0.132 RESID 133 (L): CB 42.026 42.026 41.084 0.942 RESID 133 (L): H 7.660 7.660 7.490 0.170 RESID 134 (G): N 105.830 105.830 105.242 0.588 RESID 134 (G): C 176.033 176.033 175.469 0.564 RESID 134 (G): CA 47.300 47.300 47.385 -0.085 RESID 134 (G): H 8.645 8.645 8.769 -0.124 RESID 135 (E): N 123.418 123.418 119.129 4.289 RESID 135 (E): HA 4.162 4.162 4.123 0.039 RESID 135 (E): C 179.586 179.586 178.257 1.329 RESID 135 (E): CA 59.062 59.062 58.064 0.998 RESID 135 (E): CB 29.711 29.711 29.503 0.208 RESID 135 (E): H 7.631 7.631 7.703 -0.072 RESID 136 (L): N 122.139 122.139 121.371 0.768 RESID 136 (L): HA 3.695 3.695 4.067 -0.372 RESID 136 (L): C 177.748 177.748 178.150 -0.402 RESID 136 (L): CA 57.835 57.835 57.104 0.731 RESID 136 (L): CB 39.188 39.188 41.222 -2.034 RESID 136 (L): H 7.799 7.799 7.941 -0.142 RESID 137 (Q): N 118.421 118.421 116.460 1.961 RESID 137 (Q): HA 3.669 3.669 3.765 -0.096 RESID 137 (Q): C 178.731 178.731 177.524 1.207 RESID 137 (Q): CA 60.022 60.022 57.629 2.393 RESID 137 (Q): CB 28.433 28.433 27.537 0.896 RESID 137 (Q): H 9.050 9.050 8.020 1.030 RESID 138 (D): N 119.712 119.712 116.789 2.923 RESID 138 (D): HA 4.324 4.324 4.457 -0.133 RESID 138 (D): C 177.749 177.749 177.623 0.126 RESID 138 (D): CA 57.530 57.530 56.169 1.361 RESID 138 (D): CB 40.716 40.716 41.101 -0.385 RESID 138 (D): H 7.968 7.968 7.407 0.561 RESID 139 (E): N 122.678 122.678 121.711 0.967 RESID 139 (E): HA 3.955 3.955 4.036 -0.081 RESID 139 (E): C 177.616 177.616 177.838 -0.222 RESID 139 (E): CA 59.675 59.675 59.445 0.230 RESID 139 (E): CB 31.055 31.055 29.868 1.187 RESID 139 (E): H 7.933 7.933 7.456 0.477 RESID 140 (A): N 120.408 120.408 120.597 -0.189 RESID 140 (A): HA 2.521 2.521 2.505 0.016 RESID 140 (A): C 179.032 179.032 179.138 -0.106 RESID 140 (A): CA 54.548 54.548 54.399 0.149 RESID 140 (A): CB 18.714 18.714 17.387 1.327 RESID 140 (A): H 8.873 8.873 7.936 0.937 RESID 141 (R): N 117.305 117.305 117.272 0.033 RESID 141 (R): HA 3.742 3.742 3.962 -0.220 RESID 141 (R): C 179.049 179.049 178.759 0.290 RESID 141 (R): CA 59.292 59.292 58.702 0.591 RESID 141 (R): CB 29.943 29.943 30.010 -0.067 RESID 141 (R): H 8.019 8.019 7.788 0.231 RESID 142 (N): N 116.961 116.961 117.283 -0.322 RESID 142 (N): HA 4.336 4.336 4.454 -0.118 RESID 142 (N): C 177.219 177.219 176.963 0.256 RESID 142 (N): CA 56.168 56.168 55.552 0.616 RESID 142 (N): CB 39.222 39.222 38.207 1.015 RESID 142 (N): H 7.723 7.723 7.955 -0.232 RESID 143 (R): N 116.318 116.318 119.200 -2.882 RESID 143 (R): HA 4.001 4.001 4.273 -0.272 RESID 143 (R): C 177.773 177.773 178.421 -0.648 RESID 143 (R): CA 57.554 57.554 57.009 0.545 RESID 143 (R): CB 31.080 31.080 29.938 1.142 RESID 143 (R): H 8.141 8.141 8.169 -0.028 RESID 144 (C): N 112.833 112.833 116.209 -3.376 RESID 144 (C): HA 4.313 4.313 4.369 -0.056 RESID 144 (C): C 175.801 175.801 175.610 0.191 RESID 144 (C): CA 59.159 59.159 61.963 -2.804 RESID 144 (C): CB 28.555 28.555 28.163 0.392 RESID 144 (C): H 8.025 8.025 8.012 0.013 RESID 145 (G): N 107.562 107.562 107.900 -0.338 RESID 145 (G): C 174.284 174.284 173.336 0.948 RESID 145 (G): CA 46.023 46.023 45.017 1.006 RESID 145 (G): H 7.594 7.594 7.996 -0.402 RESID 146 (W): N 117.830 117.830 119.769 -1.939 RESID 146 (W): HA 4.716 4.716 5.008 -0.292 RESID 146 (W): C 175.221 175.221 174.776 0.445 RESID 146 (W): CA 55.637 55.637 55.181 0.456 RESID 146 (W): CB 29.723 29.723 30.426 -0.703 RESID 146 (W): H 7.402 7.402 7.631 -0.229 RESID 147 (D): N 119.226 119.226 119.971 -0.745 RESID 147 (D): HA 4.523 4.523 4.524 -0.001 RESID 147 (D): C 175.947 175.947 175.649 0.298 RESID 147 (D): CA 54.157 54.157 52.850 1.307 RESID 147 (D): CB 40.484 40.484 39.858 0.626 RESID 147 (D): H 8.595 8.595 8.468 0.127 RESID 148 (I): N 121.747 121.747 119.918 1.829 RESID 148 (I): HA 3.683 3.683 3.210 0.473 RESID 148 (I): C 175.837 175.837 176.002 -0.165 RESID 148 (I): CA 61.348 61.348 62.389 -1.041 RESID 148 (I): CB 38.323 38.323 37.097 1.226 RESID 148 (I): H 7.697 7.697 6.977 0.720 RESID 149 (A): N 125.370 125.370 119.062 6.308 RESID 149 (A): HA 4.274 4.274 4.027 0.247 RESID 149 (A): C 177.665 177.665 177.970 -0.305 RESID 149 (A): CA 52.402 52.402 53.011 -0.609 RESID 149 (A): CB 19.439 19.439 19.001 0.438 RESID 149 (A): H 8.122 8.122 7.777 0.345 RESID 150 (G): N 107.255 107.255 104.436 2.819 RESID 150 (G): C 173.228 173.228 173.824 -0.596 RESID 150 (G): CA 44.969 44.969 44.769 0.200 RESID 150 (G): H 7.981 7.981 7.730 0.251 RESID 151 (D): N 121.130 121.130 121.005 0.125 RESID 151 (D): HA 4.789 4.789 4.889 -0.100 RESID 151 (D): CA 52.113 52.113 50.964 1.149 RESID 151 (D): CB 41.415 41.415 41.313 0.102 RESID 151 (D): H 8.130 8.130 7.703 0.427 RESID 152 (P): HA 4.353 4.353 4.421 -0.068 RESID 152 (P): C 177.633 177.633 177.233 0.400 RESID 152 (P): CA 63.980 63.980 63.381 0.599 RESID 152 (P): CB 31.921 31.921 32.163 -0.242 RESID 153 (G): N 108.092 108.092 107.217 0.875 RESID 153 (G): C 174.336 174.336 175.013 -0.677 RESID 153 (G): CA 45.403 45.403 45.536 -0.133 RESID 153 (G): H 8.498 8.498 8.216 0.282 RESID 154 (S): N 115.423 115.423 113.802 1.621 RESID 154 (S): HA 4.420 4.420 4.577 -0.157 RESID 154 (S): C 174.223 174.223 174.245 -0.022 RESID 154 (S): CA 58.449 58.449 58.081 0.368 RESID 154 (S): CB 63.971 63.971 64.267 -0.296 RESID 154 (S): H 7.939 7.939 8.224 -0.285 RESID 155 (I): N 122.386 122.386 119.431 2.955 RESID 155 (I): HA 4.156 4.156 4.587 -0.431 RESID 155 (I): C 175.269 175.269 175.044 0.225 RESID 155 (I): CA 61.377 61.377 60.254 1.123 RESID 155 (I): CB 38.498 38.498 38.785 -0.287 RESID 155 (I): H 7.971 7.971 7.546 0.425 N HA C CA CB H RESID 2 (A): 1.146 -0.477 1.634 0.941 0.763 -0.237 RESID 3 (C): -2.531 0.065 1.193 0.225 -1.974 -0.069 RESID 4 (T): 0.939 0.215 -0.052 -2.408 0.470 -0.049 RESID 5 (G): -3.364 ----- ----- -1.040 ----- -0.029 RESID 6 (P): ----- -0.366 -0.718 0.738 -1.378 ----- RESID 7 (S): 2.894 0.202 -0.519 -1.567 2.485 -0.463 RESID 8 (L): 3.425 -0.460 ----- 2.102 -2.101 1.319 RESID 9 (P): ----- -0.509 1.318 0.713 -0.585 ----- RESID 10 (S): -1.518 0.176 -0.322 0.097 0.133 -0.666 RESID 11 (A): 2.834 -0.159 -0.110 0.814 -0.812 0.330 RESID 12 (F): -1.763 -0.142 1.150 1.425 -0.307 0.114 RESID 13 (D): -0.790 -0.103 0.875 0.145 -0.523 -0.600 RESID 14 (I): 4.302 -0.206 1.028 1.556 -0.664 0.272 RESID 15 (L): -3.942 -0.385 0.340 0.133 0.242 0.052 RESID 16 (G): -2.385 ----- 0.847 1.464 ----- 0.201 RESID 17 (A): 0.192 -0.230 1.067 0.534 0.028 0.303 RESID 18 (A): -1.941 -0.420 1.066 1.396 -0.885 -0.105 RESID 19 (G): -0.166 ----- 0.552 -1.009 ----- -0.152 RESID 20 (Q): -1.873 -0.053 -0.331 0.235 0.536 -0.125 RESID 21 (D): -1.027 0.007 1.267 -0.160 -0.580 -0.135 RESID 22 (K): 2.819 0.131 0.122 -1.410 -1.112 -0.263 RESID 23 (L): 0.175 -0.143 -0.093 1.286 0.162 0.514 RESID 24 (L): 0.140 0.147 0.500 0.136 1.381 1.185 RESID 25 (Y): 0.493 0.235 0.168 -0.448 -0.437 -0.972 RESID 26 (L): 3.153 0.671 -0.993 0.350 1.108 1.076 RESID 27 (K): 0.649 -0.301 -2.196 0.851 0.295 0.453 RESID 28 (H): -1.798 -0.186 1.763 0.886 0.430 -1.010 RESID 29 (K): 0.875 -0.359 0.315 0.942 0.556 0.832 RESID 30 (L): -4.422 0.218 -1.784 -1.560 0.636 0.075 RESID 31 (K): 1.087 -0.324 -0.902 -1.610 -0.419 -0.625 RESID 32 (T): 0.724 -0.221 ----- -0.159 0.277 -0.464 RESID 33 (P): ----- -0.355 0.715 0.992 -0.158 ----- RESID 34 (R): 4.792 -0.012 ----- 0.786 3.462 0.476 RESID 35 (P): ----- -0.104 0.680 -0.033 1.881 ----- RESID 36 (G): -3.221 ----- 0.130 1.441 ----- 0.211 RESID 37 (C): -0.975 0.277 -0.695 -1.033 -0.982 0.082 RESID 38 (Q): 0.458 -0.117 0.845 1.976 -1.055 0.449 RESID 39 (G): 1.890 ----- -0.586 -0.300 ----- 0.566 RESID 40 (Q): -1.440 -0.196 -0.720 0.106 -0.083 -0.025 RESID 41 (D): -1.666 0.099 0.287 -0.972 -1.045 0.045 RESID 42 (L): 5.702 -0.093 -0.730 -0.327 -0.522 0.204 RESID 43 (L): -1.645 0.390 -0.046 0.380 -0.576 0.538 RESID 44 (H): 1.036 -0.306 -0.799 3.217 -0.508 0.061 RESID 45 (A): -0.250 -0.449 1.236 2.077 -1.540 -0.672 RESID 46 (M): -0.249 -0.298 0.873 2.809 1.288 0.537 RESID 47 (V): 1.622 -0.390 0.260 2.791 -0.225 0.165 RESID 48 (L): -1.817 -0.123 0.443 0.782 0.702 0.434 RESID 49 (L): 0.148 -0.244 2.673 0.061 -0.582 -0.369 RESID 50 (K): 3.574 0.054 0.466 -2.262 -0.636 0.021 RESID 51 (L): 4.257 -0.128 -1.225 0.551 0.993 0.646 RESID 52 (G): 1.506 ----- 1.198 0.712 ----- -0.241 RESID 53 (Q): 4.881 -0.062 -0.365 0.051 -2.694 0.263 RESID 54 (E): -1.579 -0.160 1.221 1.471 1.365 -0.979 RESID 55 (T): -0.028 -0.068 -0.041 0.442 -0.191 0.331 RESID 56 (E): 2.521 -0.317 1.531 1.359 -0.418 0.601 RESID 57 (A): -0.744 0.075 -0.445 0.365 0.658 0.714 RESID 58 (R): -0.078 -0.153 0.620 1.230 0.070 0.169 RESID 59 (I): -0.127 0.060 1.149 0.266 0.705 -0.119 RESID 60 (S): 2.008 0.058 -0.135 0.935 -0.308 -0.196 RESID 61 (L): -1.822 -0.033 0.810 -0.331 -0.503 0.086 RESID 62 (E): 4.103 0.155 1.104 0.150 -0.677 -0.426 RESID 63 (A): 0.331 0.014 0.745 0.426 -1.071 -0.479 RESID 64 (L): 0.735 -0.123 0.088 0.346 1.496 -0.450 RESID 65 (K): -3.991 -0.042 -0.741 0.412 0.565 -0.658 RESID 66 (A): 1.591 -0.237 0.142 1.446 -1.042 0.405 RESID 67 (D): -1.219 -0.013 0.642 -0.706 1.303 0.480 RESID 68 (A): -0.051 -0.229 2.176 0.754 0.182 0.330 RESID 69 (V): 1.773 -0.147 0.149 1.355 -1.636 0.650 RESID 70 (A): 0.571 -0.249 1.117 0.125 0.836 -0.247 RESID 71 (R): -0.384 -0.022 0.728 1.851 1.157 0.244 RESID 72 (L): 2.512 -0.281 0.096 1.129 -0.362 0.024 RESID 73 (V): 0.297 -0.615 0.358 1.724 0.696 -0.198 RESID 74 (A): -2.185 -0.284 1.090 -0.896 -0.837 0.373 RESID 75 (R): 1.961 -0.131 0.326 0.930 0.915 0.212 RESID 76 (Q): -3.206 -0.136 2.084 -0.151 -0.593 0.536 RESID 77 (W): -3.706 0.181 -2.066 0.605 0.261 0.403 RESID 78 (A): 0.349 0.693 -1.459 -3.165 1.733 -0.211 RESID 79 (G): 0.976 ----- -0.233 2.310 ----- -0.031 RESID 80 (V): 0.439 0.067 -1.532 -1.101 -0.077 -0.351 RESID 81 (D): 6.852 0.120 0.705 -0.468 0.268 -0.070 RESID 82 (S): 5.751 0.402 0.354 -0.731 2.580 0.121 RESID 83 (T): 7.664 0.326 -0.578 -1.441 0.235 0.143 RESID 84 (E): 2.395 -0.207 1.173 1.778 -0.932 0.560 RESID 85 (D): 3.364 0.007 ----- 1.468 -0.779 -0.121 RESID 86 (P): ----- -0.206 0.670 0.715 1.361 ----- RESID 87 (E): -2.593 -0.168 0.928 1.130 -0.560 0.303 RESID 88 (E): 0.249 0.232 ----- -1.563 0.295 -0.032 RESID 89 (P): ----- 0.008 ----- 0.144 0.045 ----- RESID 90 (P): ----- -0.073 1.901 -0.056 -0.024 ----- RESID 91 (D): 0.457 -0.027 0.733 0.187 -0.406 0.642 RESID 92 (V): 1.340 0.142 -0.576 -1.141 -0.043 0.429 RESID 93 (S): 3.280 -0.510 1.313 1.764 -1.342 0.652 RESID 94 (W): 2.827 -0.091 0.529 -1.984 1.530 -0.341 RESID 95 (A): 1.186 0.085 0.359 0.556 0.705 0.120 RESID 96 (V): -1.776 -0.193 -0.168 1.269 -0.280 1.138 RESID 97 (A): 1.711 -0.129 -1.443 1.292 -3.982 -0.359 RESID 98 (R): -0.289 -0.285 0.896 2.080 -0.148 -0.475 RESID 99 (L): -2.901 -0.028 0.517 0.801 -0.201 0.278 RESID 100 (Y): 0.071 -0.316 1.343 2.046 0.119 0.129 RESID 101 (H): 2.051 0.090 0.762 2.327 2.013 0.497 RESID 102 (L): 0.716 -0.251 0.655 1.809 -0.271 -0.149 RESID 103 (L): -3.570 -0.145 0.719 0.397 0.793 0.990 RESID 104 (A): 4.169 -0.149 4.342 1.238 -1.162 0.929 RESID 105 (E): 6.682 -0.364 1.084 2.285 0.020 0.397 RESID 106 (E): -2.932 0.113 -2.010 -1.145 -1.267 -0.112 RESID 107 (K): -0.441 0.023 0.100 0.145 -1.155 0.153 RESID 108 (L): -0.216 0.013 -0.871 -0.416 -0.392 0.788 RESID 109 (C): -3.475 0.021 ----- -1.185 -0.484 -0.056 RESID 110 (P): ----- 0.034 0.612 0.370 -0.098 ----- RESID 111 (A): 6.200 -0.260 -0.403 1.320 -0.554 0.540 RESID 112 (S): -4.453 0.252 0.544 -0.624 -0.748 0.056 RESID 113 (L): 1.018 0.377 0.982 -0.096 2.201 -0.330 RESID 114 (R): 0.159 0.267 -0.572 0.285 -1.845 -0.626 RESID 115 (D): 1.598 -0.040 0.074 0.328 -0.647 0.135 RESID 116 (V): -1.516 0.267 0.618 -1.048 0.664 -0.262 RESID 117 (A): 0.113 -0.085 2.547 0.481 -0.156 -0.096 RESID 118 (Y): 0.191 -0.073 -0.277 4.455 0.676 1.214 RESID 119 (Q): 2.280 0.148 0.829 0.635 -0.057 -0.084 RESID 120 (E): 2.013 0.224 0.885 -0.580 0.062 0.441 RESID 121 (A): 3.336 0.054 -0.910 0.075 -1.619 0.101 RESID 122 (V): 2.523 -0.315 0.967 2.065 0.817 0.444 RESID 123 (R): 0.572 -0.247 0.849 1.570 1.268 -0.000 RESID 124 (T): 0.735 -0.206 -0.245 0.976 -0.123 0.413 RESID 125 (L): 2.946 -0.313 1.304 4.165 -0.395 0.726 RESID 126 (S): -0.857 0.191 1.193 0.226 -0.113 0.492 RESID 127 (S): -1.492 0.096 -1.719 0.119 -0.069 -0.530 RESID 128 (R): -1.621 0.372 -0.982 -1.494 0.359 -0.438 RESID 129 (D): 3.276 0.057 -0.446 -0.873 0.263 -0.283 RESID 130 (D): -0.382 0.059 0.990 0.110 3.064 -0.246 RESID 131 (H): 7.698 0.195 2.209 0.716 -0.684 0.230 RESID 132 (R): 4.542 0.212 -1.180 0.354 -1.454 1.508 RESID 133 (L): -3.102 -0.203 -0.567 0.132 0.942 0.170 RESID 134 (G): 0.588 ----- 0.564 -0.085 ----- -0.124 RESID 135 (E): 4.289 0.039 1.329 0.998 0.208 -0.072 RESID 136 (L): 0.768 -0.372 -0.402 0.731 -2.034 -0.142 RESID 137 (Q): 1.961 -0.096 1.207 2.393 0.896 1.030 RESID 138 (D): 2.923 -0.133 0.126 1.361 -0.385 0.561 RESID 139 (E): 0.967 -0.081 -0.222 0.230 1.187 0.477 RESID 140 (A): -0.189 0.016 -0.106 0.149 1.327 0.937 RESID 141 (R): 0.033 -0.220 0.290 0.591 -0.067 0.231 RESID 142 (N): -0.322 -0.118 0.256 0.616 1.015 -0.232 RESID 143 (R): -2.882 -0.272 -0.648 0.545 1.142 -0.028 RESID 144 (C): -3.376 -0.056 0.191 -2.804 0.392 0.013 RESID 145 (G): -0.338 ----- 0.948 1.006 ----- -0.402 RESID 146 (W): -1.939 -0.292 0.445 0.456 -0.703 -0.229 RESID 147 (D): -0.745 -0.001 0.298 1.307 0.626 0.127 RESID 148 (I): 1.829 0.473 -0.165 -1.041 1.226 0.720 RESID 149 (A): 6.308 0.247 -0.305 -0.609 0.438 0.345 RESID 150 (G): 2.819 ----- -0.596 0.200 ----- 0.251 RESID 151 (D): 0.125 -0.100 ----- 1.149 0.102 0.427 RESID 152 (P): ----- -0.068 0.400 0.599 -0.242 ----- RESID 153 (G): 0.875 ----- -0.677 -0.133 ----- 0.282 RESID 154 (S): 1.621 -0.157 -0.022 0.368 -0.296 -0.285 RESID 155 (I): 2.955 -0.431 0.225 1.123 -0.287 0.425 DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 146 Average Difference: -0.662 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 166 Average Difference: 0.039 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 146 Average Difference: -0.313 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 155 Average Difference: -0.448 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 144 Average Difference: -0.003 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 146 Average Difference: -0.139 +/- 0.468 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.578 122.578 121.016 1.562 RESID 1 (M): HA 4.438 4.438 5.003 -0.565 RESID 1 (M): C 175.498 175.498 175.424 0.074 RESID 1 (M): CA 55.209 55.209 54.968 0.241 RESID 1 (M): CB 33.127 33.127 35.220 -2.093 RESID 1 (M): H 8.334 8.334 8.502 -0.168 RESID 2 (A): N 125.676 125.676 124.673 1.003 RESID 2 (A): HA 4.321 4.321 4.769 -0.448 RESID 2 (A): C 177.475 177.475 176.378 1.097 RESID 2 (A): CA 52.543 52.543 51.445 1.098 RESID 2 (A): CB 19.224 19.224 20.627 -1.403 RESID 2 (A): H 8.413 8.413 8.808 -0.395 RESID 3 (C): N 118.706 118.706 119.214 -0.508 RESID 3 (C): HA 4.582 4.582 4.763 -0.181 RESID 3 (C): C 174.779 174.779 175.053 -0.274 RESID 3 (C): CA 58.348 58.348 58.870 -0.522 RESID 3 (C): CB 28.183 28.183 27.041 1.142 RESID 3 (C): H 8.396 8.396 8.491 -0.095 RESID 4 (T): N 115.763 115.763 114.084 1.679 RESID 4 (T): HA 4.377 4.377 4.473 -0.096 RESID 4 (T): C 174.653 174.653 174.730 -0.077 RESID 4 (T): CA 61.719 61.719 61.200 0.519 RESID 4 (T): CB 69.767 69.767 69.777 -0.010 RESID 4 (T): H 8.211 8.211 7.436 0.775 RESID 5 (G): N 110.808 110.808 109.939 0.869 RESID 5 (G): CA 44.433 44.433 44.982 -0.549 RESID 5 (G): H 8.222 8.222 8.546 -0.324 RESID 6 (P): HA 4.189 4.189 4.422 -0.233 RESID 6 (P): C 175.723 175.723 175.519 0.204 RESID 6 (P): CA 63.210 63.210 62.539 0.671 RESID 6 (P): CB 31.090 31.090 32.087 -0.998 RESID 7 (S): N 115.811 115.811 110.725 5.086 RESID 7 (S): HA 4.607 4.607 4.544 0.063 RESID 7 (S): C 173.309 173.309 174.703 -1.394 RESID 7 (S): CA 57.647 57.647 57.247 0.400 RESID 7 (S): CB 65.566 65.566 65.318 0.248 RESID 7 (S): H 8.078 8.078 7.474 0.604 RESID 8 (L): N 121.865 121.865 123.791 -1.926 RESID 8 (L): HA 4.303 4.303 4.520 -0.217 RESID 8 (L): CA 59.649 59.649 59.970 -0.321 RESID 8 (L): CB 39.579 39.579 40.866 -1.287 RESID 8 (L): H 9.890 9.890 8.956 0.934 RESID 9 (P): HA 4.561 4.561 4.972 -0.411 RESID 9 (P): C 179.805 179.805 178.857 0.948 RESID 9 (P): CA 66.441 66.441 65.703 0.738 RESID 9 (P): CB 31.042 31.042 31.335 -0.293 RESID 10 (S): N 114.120 114.120 115.639 -1.519 RESID 10 (S): HA 4.356 4.356 4.235 0.121 RESID 10 (S): C 176.255 176.255 176.654 -0.399 RESID 10 (S): CA 62.273 62.273 62.418 -0.145 RESID 10 (S): CB 62.789 62.789 62.903 -0.114 RESID 10 (S): H 7.984 7.984 8.653 -0.669 RESID 11 (A): N 126.630 126.630 123.350 3.280 RESID 11 (A): HA 3.749 3.749 3.817 -0.068 RESID 11 (A): C 179.178 179.178 179.357 -0.179 RESID 11 (A): CA 55.193 55.193 54.907 0.286 RESID 11 (A): CB 17.365 17.365 18.173 -0.808 RESID 11 (A): H 8.407 8.407 7.952 0.455 RESID 12 (F): N 116.698 116.698 119.201 -2.503 RESID 12 (F): HA 3.937 3.937 4.111 -0.174 RESID 12 (F): C 178.386 178.386 177.291 1.095 RESID 12 (F): CA 62.011 62.011 60.011 2.000 RESID 12 (F): CB 38.775 38.775 39.150 -0.375 RESID 12 (F): H 7.743 7.743 7.729 0.014 RESID 13 (D): N 119.884 119.884 120.815 -0.931 RESID 13 (D): HA 4.402 4.402 4.487 -0.085 RESID 13 (D): C 179.625 179.625 179.296 0.329 RESID 13 (D): CA 57.354 57.354 57.609 -0.256 RESID 13 (D): CB 40.257 40.257 40.973 -0.716 RESID 13 (D): H 7.914 7.914 8.520 -0.606 RESID 14 (I): N 123.303 123.303 120.030 3.273 RESID 14 (I): HA 3.640 3.640 3.817 -0.177 RESID 14 (I): C 179.123 179.123 178.055 1.068 RESID 14 (I): CA 65.438 65.438 64.326 1.112 RESID 14 (I): CB 37.466 37.466 37.686 -0.220 RESID 14 (I): H 8.115 8.115 8.086 0.029 RESID 15 (L): N 118.621 118.621 121.676 -3.055 RESID 15 (L): HA 3.846 3.846 4.257 -0.411 RESID 15 (L): C 178.603 178.603 178.008 0.595 RESID 15 (L): CA 57.504 57.504 57.283 0.221 RESID 15 (L): CB 42.035 42.035 41.697 0.339 RESID 15 (L): H 7.648 7.648 7.725 -0.077 RESID 16 (G): N 103.419 103.419 106.138 -2.719 RESID 16 (G): C 175.087 175.087 174.400 0.687 RESID 16 (G): CA 46.778 46.778 45.215 1.563 RESID 16 (G): H 8.219 8.219 7.880 0.339 RESID 17 (A): N 121.895 121.895 122.146 -0.251 RESID 17 (A): HA 4.381 4.381 4.693 -0.312 RESID 17 (A): C 178.051 178.051 177.024 1.027 RESID 17 (A): CA 52.239 52.239 51.329 0.910 RESID 17 (A): CB 18.869 18.869 19.359 -0.490 RESID 17 (A): H 7.607 7.607 7.244 0.363 RESID 18 (A): N 121.318 121.318 122.928 -1.610 RESID 18 (A): HA 4.120 4.120 4.366 -0.246 RESID 18 (A): C 178.427 178.427 176.839 1.588 RESID 18 (A): CA 54.002 54.002 52.755 1.246 RESID 18 (A): CB 19.091 19.091 20.529 -1.438 RESID 18 (A): H 7.474 7.474 7.392 0.082 RESID 19 (G): N 104.401 104.401 104.477 -0.076 RESID 19 (G): C 173.477 173.477 172.965 0.512 RESID 19 (G): CA 44.041 44.041 44.991 -0.950 RESID 19 (G): H 7.624 7.624 7.719 -0.095 RESID 20 (Q): N 120.141 120.141 122.374 -2.233 RESID 20 (Q): HA 3.810 3.810 3.920 -0.110 RESID 20 (Q): C 177.255 177.255 177.530 -0.275 RESID 20 (Q): CA 60.028 60.028 59.879 0.149 RESID 20 (Q): CB 29.092 29.092 28.565 0.527 RESID 20 (Q): H 8.553 8.553 8.766 -0.213 RESID 21 (D): N 116.957 116.957 117.711 -0.754 RESID 21 (D): HA 4.353 4.353 4.425 -0.072 RESID 21 (D): C 179.392 179.392 178.005 1.387 RESID 21 (D): CA 57.833 57.833 57.281 0.552 RESID 21 (D): CB 39.786 39.786 39.500 0.286 RESID 21 (D): H 8.523 8.523 8.542 -0.019 RESID 22 (K): N 121.936 121.936 118.799 3.137 RESID 22 (K): HA 4.311 4.311 4.171 0.140 RESID 22 (K): C 178.862 178.862 178.623 0.239 RESID 22 (K): CA 57.487 57.487 58.915 -1.428 RESID 22 (K): CB 30.907 30.907 32.028 -1.121 RESID 22 (K): H 8.155 8.155 8.192 -0.037 RESID 23 (L): N 119.132 119.132 119.494 -0.362 RESID 23 (L): HA 4.001 4.001 4.095 -0.094 RESID 23 (L): C 178.787 178.787 178.646 0.141 RESID 23 (L): CA 58.360 58.360 57.232 1.128 RESID 23 (L): CB 41.243 41.243 41.227 0.016 RESID 23 (L): H 8.174 8.174 7.740 0.434 RESID 24 (L): N 120.186 120.186 119.615 0.571 RESID 24 (L): HA 3.930 3.930 3.844 0.086 RESID 24 (L): C 179.604 179.604 179.419 0.185 RESID 24 (L): CA 58.249 58.249 58.364 -0.115 RESID 24 (L): CB 41.648 41.648 41.195 0.453 RESID 24 (L): H 8.628 8.628 7.445 1.183 RESID 25 (Y): N 121.109 121.109 119.414 1.695 RESID 25 (Y): HA 4.420 4.420 4.062 0.358 RESID 25 (Y): C 178.204 178.204 177.480 0.724 RESID 25 (Y): CA 60.727 60.727 61.157 -0.430 RESID 25 (Y): CB 37.439 37.439 37.842 -0.403 RESID 25 (Y): H 7.720 7.720 8.182 -0.462 RESID 26 (L): N 121.381 121.381 118.622 2.759 RESID 26 (L): HA 3.722 3.722 3.078 0.644 RESID 26 (L): C 177.963 177.963 179.064 -1.101 RESID 26 (L): CA 57.609 57.609 57.627 -0.018 RESID 26 (L): CB 42.090 42.090 41.370 0.720 RESID 26 (L): H 8.533 8.533 7.565 0.968 RESID 27 (K): N 120.589 120.589 119.045 1.544 RESID 27 (K): HA 3.648 3.648 3.854 -0.206 RESID 27 (K): C 176.817 176.817 178.889 -2.072 RESID 27 (K): CA 59.880 59.880 59.475 0.405 RESID 27 (K): CB 32.131 32.131 32.148 -0.017 RESID 27 (K): H 8.695 8.695 8.234 0.461 RESID 28 (H): N 113.296 113.296 114.736 -1.440 RESID 28 (H): HA 4.396 4.396 4.414 -0.018 RESID 28 (H): C 177.753 177.753 176.402 1.351 RESID 28 (H): CA 58.518 58.518 58.332 0.186 RESID 28 (H): CB 30.131 30.131 29.558 0.573 RESID 28 (H): H 7.097 7.097 8.137 -1.040 RESID 29 (K): N 120.962 120.962 119.172 1.790 RESID 29 (K): HA 3.833 3.833 4.216 -0.383 RESID 29 (K): C 178.988 178.988 178.189 0.799 RESID 29 (K): CA 59.001 59.001 57.443 1.558 RESID 29 (K): CB 33.765 33.765 33.140 0.625 RESID 29 (K): H 8.326 8.326 7.712 0.614 RESID 30 (L): N 113.735 113.735 118.745 -5.010 RESID 30 (L): HA 4.148 4.148 4.117 0.031 RESID 30 (L): C 175.849 175.849 177.171 -1.322 RESID 30 (L): CA 55.251 55.251 55.594 -0.343 RESID 30 (L): CB 41.460 41.460 41.576 -0.116 RESID 30 (L): H 8.390 8.390 7.991 0.399 RESID 31 (K): N 116.451 116.451 116.510 -0.059 RESID 31 (K): HA 3.640 3.640 3.913 -0.273 RESID 31 (K): C 176.422 176.422 177.336 -0.914 RESID 31 (K): CA 56.562 56.562 58.211 -1.649 RESID 31 (K): CB 32.147 32.147 32.578 -0.431 RESID 31 (K): H 6.864 6.864 7.505 -0.641 RESID 32 (T): N 116.245 116.245 115.535 0.710 RESID 32 (T): HA 4.492 4.492 4.651 -0.159 RESID 32 (T): CA 59.774 59.774 58.977 0.797 RESID 32 (T): CB 69.772 69.772 69.789 -0.017 RESID 32 (T): H 7.208 7.208 7.536 -0.328 RESID 33 (P): HA 4.228 4.228 4.533 -0.305 RESID 33 (P): C 176.358 176.358 176.029 0.329 RESID 33 (P): CA 63.381 63.381 62.454 0.927 RESID 33 (P): CB 32.235 32.235 32.461 -0.226 RESID 34 (R): N 123.301 123.301 122.353 0.948 RESID 34 (R): HA 4.740 4.740 4.678 0.062 RESID 34 (R): CA 53.276 53.276 53.168 0.108 RESID 34 (R): CB 32.121 32.121 29.735 2.386 RESID 34 (R): H 8.454 8.454 8.389 0.065 RESID 35 (P): HA 4.337 4.337 4.357 -0.020 RESID 35 (P): C 177.915 177.915 177.277 0.638 RESID 35 (P): CA 63.486 63.486 63.468 0.018 RESID 35 (P): CB 31.830 31.830 29.805 2.025 RESID 36 (G): N 110.579 110.579 113.904 -3.325 RESID 36 (G): C 174.396 174.396 174.117 0.279 RESID 36 (G): CA 45.990 45.990 44.612 1.378 RESID 36 (G): H 8.818 8.818 8.562 0.256 RESID 37 (C): N 118.222 118.222 120.362 -2.140 RESID 37 (C): HA 4.696 4.696 4.380 0.316 RESID 37 (C): C 174.123 174.123 174.279 -0.156 RESID 37 (C): CA 58.205 58.205 58.762 -0.557 RESID 37 (C): CB 27.965 27.965 27.172 0.793 RESID 37 (C): H 7.714 7.714 7.739 -0.025 RESID 38 (Q): N 123.427 123.427 123.813 -0.386 RESID 38 (Q): HA 4.305 4.305 4.734 -0.429 RESID 38 (Q): C 176.276 176.276 176.228 0.048 RESID 38 (Q): CA 57.749 57.749 56.162 1.587 RESID 38 (Q): CB 28.685 28.685 30.348 -1.663 RESID 38 (Q): H 8.822 8.822 8.205 0.617 RESID 39 (G): N 109.239 109.239 107.841 1.398 RESID 39 (G): C 174.870 174.870 175.130 -0.260 RESID 39 (G): CA 45.151 45.151 45.400 -0.249 RESID 39 (G): H 8.804 8.804 8.479 0.325 RESID 40 (Q): N 119.686 119.686 120.936 -1.250 RESID 40 (Q): HA 3.808 3.808 3.855 -0.047 RESID 40 (Q): C 176.371 176.371 177.183 -0.812 RESID 40 (Q): CA 59.556 59.556 59.961 -0.405 RESID 40 (Q): CB 28.727 28.727 28.268 0.459 RESID 40 (Q): H 8.393 8.393 8.319 0.074 RESID 41 (D): N 118.745 118.745 118.823 -0.078 RESID 41 (D): HA 4.423 4.423 4.338 0.085 RESID 41 (D): C 178.998 178.998 178.825 0.173 RESID 41 (D): CA 56.380 56.380 57.383 -1.002 RESID 41 (D): CB 39.338 39.338 40.131 -0.793 RESID 41 (D): H 8.378 8.378 8.426 -0.048 RESID 42 (L): N 124.709 124.709 120.758 3.951 RESID 42 (L): HA 3.943 3.943 4.006 -0.063 RESID 42 (L): C 177.927 177.927 178.623 -0.696 RESID 42 (L): CA 57.422 57.422 57.917 -0.495 RESID 42 (L): CB 41.248 41.248 41.964 -0.716 RESID 42 (L): H 8.112 8.112 7.882 0.230 RESID 43 (L): N 118.567 118.567 120.157 -1.590 RESID 43 (L): HA 4.106 4.106 3.699 0.407 RESID 43 (L): C 178.079 178.079 178.153 -0.074 RESID 43 (L): CA 57.399 57.399 57.033 0.366 RESID 43 (L): CB 40.594 40.594 41.256 -0.662 RESID 43 (L): H 8.000 8.000 8.266 -0.266 RESID 44 (H): N 118.301 118.301 117.573 0.728 RESID 44 (H): HA 3.696 3.696 3.951 -0.255 RESID 44 (H): C 175.892 175.892 176.658 -0.766 RESID 44 (H): CA 61.411 61.411 58.408 3.003 RESID 44 (H): CB 29.643 29.643 30.148 -0.505 RESID 44 (H): H 8.680 8.680 8.462 0.218 RESID 45 (A): N 119.693 119.693 119.305 0.388 RESID 45 (A): HA 3.833 3.833 4.249 -0.416 RESID 45 (A): C 179.114 179.114 177.928 1.186 RESID 45 (A): CA 55.773 55.773 53.694 2.079 RESID 45 (A): CB 17.386 17.386 18.974 -1.588 RESID 45 (A): H 7.446 7.446 8.141 -0.695 RESID 46 (M): N 116.005 116.005 116.102 -0.097 RESID 46 (M): HA 3.775 3.775 4.179 -0.404 RESID 46 (M): C 177.728 177.728 176.725 1.003 RESID 46 (M): CA 60.106 60.106 56.795 3.311 RESID 46 (M): CB 33.824 33.824 32.283 1.541 RESID 46 (M): H 7.864 7.864 7.429 0.435 RESID 47 (V): N 121.171 121.171 120.229 0.942 RESID 47 (V): HA 3.244 3.244 3.587 -0.343 RESID 47 (V): C 177.376 177.376 177.566 -0.190 RESID 47 (V): CA 67.275 67.275 65.011 2.264 RESID 47 (V): CB 31.207 31.207 31.538 -0.331 RESID 47 (V): H 8.403 8.403 8.177 0.226 RESID 48 (L): N 117.798 117.798 119.933 -2.135 RESID 48 (L): HA 3.748 3.748 3.882 -0.134 RESID 48 (L): C 179.538 179.538 179.314 0.224 RESID 48 (L): CA 58.339 58.339 58.074 0.265 RESID 48 (L): CB 41.153 41.153 40.232 0.921 RESID 48 (L): H 7.823 7.823 7.357 0.466 RESID 49 (L): N 118.085 118.085 118.020 0.065 RESID 49 (L): HA 3.819 3.819 3.924 -0.105 RESID 49 (L): C 181.440 181.440 179.096 2.344 RESID 49 (L): CA 58.306 58.306 57.877 0.429 RESID 49 (L): CB 41.133 41.133 41.282 -0.149 RESID 49 (L): H 7.844 7.844 8.053 -0.209 RESID 50 (K): N 120.240 120.240 116.039 4.201 RESID 50 (K): HA 4.165 4.165 4.130 0.035 RESID 50 (K): C 178.310 178.310 178.187 0.123 RESID 50 (K): CA 56.179 56.179 58.570 -2.391 RESID 50 (K): CB 31.135 31.135 31.998 -0.863 RESID 50 (K): H 8.125 8.125 8.225 -0.100 RESID 51 (L): N 120.032 120.032 114.909 5.123 RESID 51 (L): HA 4.311 4.311 4.440 -0.129 RESID 51 (L): C 177.207 177.207 178.248 -1.041 RESID 51 (L): CA 55.371 55.371 55.283 0.088 RESID 51 (L): CB 43.630 43.630 42.911 0.719 RESID 51 (L): H 8.025 8.025 7.728 0.297 RESID 52 (G): N 108.071 108.071 105.841 2.230 RESID 52 (G): C 175.160 175.160 174.132 1.028 RESID 52 (G): CA 45.674 45.674 44.862 0.812 RESID 52 (G): H 7.900 7.900 8.190 -0.290 RESID 53 (Q): N 122.790 122.790 119.308 3.482 RESID 53 (Q): HA 4.612 4.612 4.634 -0.022 RESID 53 (Q): C 175.887 175.887 175.694 0.193 RESID 53 (Q): CA 54.062 54.062 53.946 0.116 RESID 53 (Q): CB 26.062 26.062 27.073 -1.011 RESID 53 (Q): H 8.073 8.073 7.748 0.325 RESID 54 (E): N 120.601 120.601 122.850 -2.249 RESID 54 (E): HA 3.725 3.725 3.996 -0.271 RESID 54 (E): C 178.242 178.242 177.042 1.200 RESID 54 (E): CA 60.753 60.753 59.319 1.434 RESID 54 (E): CB 30.072 30.072 29.042 1.030 RESID 54 (E): H 7.753 7.753 8.415 -0.662 RESID 55 (T): N 116.391 116.391 116.080 0.311 RESID 55 (T): HA 3.871 3.871 3.955 -0.084 RESID 55 (T): C 176.644 176.644 176.680 -0.036 RESID 55 (T): CA 67.028 67.028 66.727 0.301 RESID 55 (T): CB 68.161 68.161 68.276 -0.115 RESID 55 (T): H 8.517 8.517 8.360 0.157 RESID 56 (E): N 121.830 121.830 119.272 2.558 RESID 56 (E): HA 3.943 3.943 4.279 -0.336 RESID 56 (E): C 179.578 179.578 177.995 1.583 RESID 56 (E): CA 60.068 60.068 58.209 1.859 RESID 56 (E): CB 29.322 29.322 29.386 -0.064 RESID 56 (E): H 8.589 8.589 7.501 1.088 RESID 57 (A): N 122.430 122.430 123.200 -0.770 RESID 57 (A): HA 3.902 3.902 3.802 0.100 RESID 57 (A): C 179.389 179.389 179.921 -0.532 RESID 57 (A): CA 55.469 55.469 55.043 0.426 RESID 57 (A): CB 18.854 18.854 18.285 0.569 RESID 57 (A): H 8.625 8.625 7.752 0.873 RESID 58 (R): N 117.333 117.333 117.445 -0.112 RESID 58 (R): HA 3.838 3.838 3.991 -0.153 RESID 58 (R): C 179.304 179.304 178.595 0.709 RESID 58 (R): CA 60.822 60.822 59.620 1.202 RESID 58 (R): CB 30.058 30.058 30.134 -0.076 RESID 58 (R): H 8.465 8.465 8.239 0.226 RESID 59 (I): N 121.120 121.120 120.629 0.491 RESID 59 (I): HA 3.761 3.761 3.629 0.132 RESID 59 (I): C 179.389 179.389 178.105 1.284 RESID 59 (I): CA 65.223 65.223 64.965 0.258 RESID 59 (I): CB 38.301 38.301 37.720 0.581 RESID 59 (I): H 7.746 7.746 7.436 0.310 RESID 60 (S): N 117.548 117.548 115.078 2.470 RESID 60 (S): HA 4.252 4.252 4.131 0.121 RESID 60 (S): C 177.179 177.179 177.436 -0.257 RESID 60 (S): CA 62.616 62.616 61.921 0.695 RESID 60 (S): CB 62.765 62.765 63.050 -0.284 RESID 60 (S): H 8.008 8.008 8.342 -0.334 RESID 61 (L): N 120.438 120.438 122.336 -1.898 RESID 61 (L): HA 3.933 3.933 4.009 -0.076 RESID 61 (L): C 180.019 180.019 178.884 1.135 RESID 61 (L): CA 57.927 57.927 58.019 -0.092 RESID 61 (L): CB 41.239 41.239 42.050 -0.811 RESID 61 (L): H 8.687 8.687 8.297 0.390 RESID 62 (E): N 123.559 123.559 118.158 5.401 RESID 62 (E): HA 4.077 4.077 4.054 0.023 RESID 62 (E): C 179.190 179.190 177.014 2.176 RESID 62 (E): CA 59.308 59.308 57.949 1.359 RESID 62 (E): CB 28.857 28.857 29.762 -0.905 RESID 62 (E): H 8.303 8.303 8.387 -0.084 RESID 63 (A): N 120.247 120.247 120.275 -0.028 RESID 63 (A): HA 4.258 4.258 4.382 -0.124 RESID 63 (A): C 178.930 178.930 177.946 0.984 RESID 63 (A): CA 54.035 54.035 52.427 1.608 RESID 63 (A): CB 17.903 17.903 19.211 -1.308 RESID 63 (A): H 7.264 7.264 7.680 -0.416 RESID 64 (L): N 117.882 117.882 118.762 -0.880 RESID 64 (L): HA 4.501 4.501 4.520 -0.019 RESID 64 (L): C 177.475 177.475 176.959 0.516 RESID 64 (L): CA 53.929 53.929 53.816 0.113 RESID 64 (L): CB 42.710 42.710 41.646 1.064 RESID 64 (L): H 7.214 7.214 7.392 -0.178 RESID 65 (K): N 117.238 117.238 120.572 -3.334 RESID 65 (K): HA 4.016 4.016 3.938 0.078 RESID 65 (K): C 175.742 175.742 178.273 -2.531 RESID 65 (K): CA 59.157 59.157 59.033 0.124 RESID 65 (K): CB 32.395 32.395 31.820 0.576 RESID 65 (K): H 6.972 6.972 8.509 -1.537 RESID 66 (A): N 123.105 123.105 121.629 1.476 RESID 66 (A): HA 4.198 4.198 4.212 -0.014 RESID 66 (A): C 177.322 177.322 177.030 0.292 RESID 66 (A): CA 53.609 53.609 53.316 0.293 RESID 66 (A): CB 18.409 18.409 19.131 -0.722 RESID 66 (A): H 8.442 8.442 8.116 0.326 RESID 67 (D): N 119.782 119.782 118.422 1.360 RESID 67 (D): HA 4.700 4.700 4.436 0.264 RESID 67 (D): C 176.206 176.206 175.330 0.876 RESID 67 (D): CA 53.116 53.116 54.541 -1.425 RESID 67 (D): CB 42.974 42.974 40.292 2.682 RESID 67 (D): H 8.447 8.447 7.753 0.694 RESID 68 (A): N 128.893 128.893 125.257 3.636 RESID 68 (A): HA 3.867 3.867 4.289 -0.422 RESID 68 (A): C 180.524 180.524 178.400 2.124 RESID 68 (A): CA 55.476 55.476 53.379 2.097 RESID 68 (A): CB 19.226 19.226 19.745 -0.519 RESID 68 (A): H 9.029 9.029 8.312 0.717 RESID 69 (V): N 119.037 119.037 117.306 1.731 RESID 69 (V): HA 3.583 3.583 3.753 -0.170 RESID 69 (V): C 177.398 177.398 177.005 0.393 RESID 69 (V): CA 66.563 66.563 65.089 1.474 RESID 69 (V): CB 30.320 30.320 31.231 -0.911 RESID 69 (V): H 8.557 8.557 7.802 0.755 RESID 70 (A): N 123.436 123.436 123.253 0.183 RESID 70 (A): HA 3.816 3.816 4.169 -0.353 RESID 70 (A): C 180.426 180.426 179.190 1.236 RESID 70 (A): CA 55.556 55.556 55.119 0.437 RESID 70 (A): CB 19.095 19.095 18.651 0.444 RESID 70 (A): H 7.712 7.712 7.546 0.166 RESID 71 (R): N 116.298 116.298 116.863 -0.565 RESID 71 (R): HA 3.967 3.967 4.073 -0.106 RESID 71 (R): C 178.852 178.852 177.858 0.994 RESID 71 (R): CA 60.411 60.411 58.957 1.454 RESID 71 (R): CB 30.737 30.737 29.949 0.788 RESID 71 (R): H 8.006 8.006 8.262 -0.256 RESID 72 (L): N 122.591 122.591 119.068 3.523 RESID 72 (L): HA 4.123 4.123 4.477 -0.354 RESID 72 (L): C 178.295 178.295 177.107 1.188 RESID 72 (L): CA 58.526 58.526 57.274 1.252 RESID 72 (L): CB 41.697 41.697 42.496 -0.799 RESID 72 (L): H 7.542 7.542 7.565 -0.023 RESID 73 (V): N 119.763 119.763 119.841 -0.078 RESID 73 (V): HA 3.763 3.763 4.410 -0.647 RESID 73 (V): C 177.988 177.988 177.508 0.480 RESID 73 (V): CA 66.594 66.594 64.746 1.848 RESID 73 (V): CB 31.293 31.293 30.749 0.544 RESID 73 (V): H 8.282 8.282 8.299 -0.017 RESID 74 (A): N 121.123 121.123 123.333 -2.210 RESID 74 (A): HA 4.019 4.019 4.335 -0.316 RESID 74 (A): C 179.379 179.379 178.519 0.860 RESID 74 (A): CA 54.682 54.682 55.213 -0.531 RESID 74 (A): CB 18.052 18.052 18.843 -0.791 RESID 74 (A): H 8.389 8.389 8.007 0.382 RESID 75 (R): N 117.746 117.746 116.095 1.651 RESID 75 (R): HA 4.388 4.388 4.554 -0.166 RESID 75 (R): C 178.501 178.501 178.348 0.153 RESID 75 (R): CA 58.518 58.518 57.649 0.869 RESID 75 (R): CB 30.896 30.896 30.023 0.873 RESID 75 (R): H 8.060 8.060 8.273 -0.213 RESID 76 (Q): N 116.893 116.893 120.642 -3.749 RESID 76 (Q): HA 3.936 3.936 4.073 -0.137 RESID 76 (Q): C 177.929 177.929 175.885 2.044 RESID 76 (Q): CA 58.122 58.122 58.370 -0.248 RESID 76 (Q): CB 28.429 28.429 28.939 -0.510 RESID 76 (Q): H 8.446 8.446 7.992 0.454 RESID 77 (W): N 115.089 115.089 118.541 -3.452 RESID 77 (W): HA 4.859 4.859 4.695 0.164 RESID 77 (W): C 175.976 175.976 178.122 -2.146 RESID 77 (W): CA 59.383 59.383 58.829 0.554 RESID 77 (W): CB 30.977 30.977 30.745 0.232 RESID 77 (W): H 8.239 8.239 7.800 0.439 RESID 78 (A): N 119.710 119.710 120.003 -0.293 RESID 78 (A): HA 4.813 4.813 4.193 0.620 RESID 78 (A): C 177.056 177.056 178.707 -1.651 RESID 78 (A): CA 51.042 51.042 53.790 -2.748 RESID 78 (A): CB 20.809 20.809 19.207 1.602 RESID 78 (A): H 7.568 7.568 7.664 -0.096 RESID 79 (G): N 107.532 107.532 107.925 -0.393 RESID 79 (G): C 174.552 174.552 175.281 -0.729 RESID 79 (G): CA 46.759 46.759 45.023 1.736 RESID 79 (G): H 7.916 7.916 8.068 -0.152 RESID 80 (V): N 120.012 120.012 116.689 3.323 RESID 80 (V): HA 3.936 3.936 4.021 -0.085 RESID 80 (V): C 175.293 175.293 174.979 0.314 RESID 80 (V): CA 62.394 62.394 62.608 -0.214 RESID 80 (V): CB 32.028 32.028 32.074 -0.046 RESID 80 (V): H 7.596 7.596 7.790 -0.194 RESID 81 (D): N 126.465 126.465 119.671 6.794 RESID 81 (D): HA 4.601 4.601 4.793 -0.192 RESID 81 (D): C 175.900 175.900 175.842 0.058 RESID 81 (D): CA 54.275 54.275 53.942 0.333 RESID 81 (D): CB 41.197 41.197 40.488 0.709 RESID 81 (D): H 8.430 8.430 8.320 0.110 RESID 82 (S): N 115.688 115.688 113.111 2.577 RESID 82 (S): HA 4.527 4.527 4.170 0.357 RESID 82 (S): C 174.749 174.749 174.962 -0.213 RESID 82 (S): CA 57.813 57.813 58.914 -1.101 RESID 82 (S): CB 64.274 64.274 62.356 1.918 RESID 82 (S): H 8.120 8.120 8.050 0.070 RESID 83 (T): N 115.318 115.318 111.956 3.362 RESID 83 (T): HA 4.313 4.313 4.003 0.310 RESID 83 (T): C 174.525 174.525 175.013 -0.488 RESID 83 (T): CA 62.125 62.125 64.437 -2.312 RESID 83 (T): CB 69.400 69.400 69.232 0.168 RESID 83 (T): H 8.296 8.296 8.223 0.073 RESID 84 (E): N 122.674 122.674 119.933 2.741 RESID 84 (E): HA 4.223 4.223 4.489 -0.266 RESID 84 (E): C 175.704 175.704 174.794 0.910 RESID 84 (E): CA 56.278 56.278 54.920 1.358 RESID 84 (E): CB 30.509 30.509 31.395 -0.886 RESID 84 (E): H 8.292 8.292 8.189 0.103 RESID 85 (D): N 123.022 123.022 119.608 3.414 RESID 85 (D): HA 4.831 4.831 4.767 0.064 RESID 85 (D): CA 52.701 52.701 52.033 0.668 RESID 85 (D): CB 40.972 40.972 40.607 0.365 RESID 85 (D): H 8.369 8.369 8.368 0.001 RESID 86 (P): HA 4.387 4.387 4.363 0.024 RESID 86 (P): C 176.488 176.488 176.372 0.116 RESID 86 (P): CA 63.408 63.408 63.573 -0.165 RESID 86 (P): CB 32.010 32.010 31.926 0.084 RESID 87 (E): N 119.923 119.923 120.608 -0.685 RESID 87 (E): HA 4.316 4.316 4.117 0.199 RESID 87 (E): C 175.945 175.945 175.974 -0.029 RESID 87 (E): CA 55.748 55.748 56.539 -0.791 RESID 87 (E): CB 31.103 31.103 29.913 1.190 RESID 87 (E): H 8.147 8.147 7.970 0.177 RESID 88 (E): N 123.715 123.715 123.522 0.193 RESID 88 (E): HA 4.524 4.524 4.372 0.152 RESID 88 (E): CA 54.394 54.394 54.926 -0.532 RESID 88 (E): CB 29.796 29.796 30.018 -0.222 RESID 88 (E): H 8.535 8.535 8.635 -0.100 RESID 89 (P): HA 4.673 4.673 4.660 0.013 RESID 89 (P): CA 61.531 61.531 61.284 0.247 RESID 89 (P): CB 31.575 31.575 31.443 0.132 RESID 90 (P): HA 4.475 4.475 4.449 0.026 RESID 90 (P): C 178.075 178.075 176.077 1.998 RESID 90 (P): CA 64.211 64.211 64.424 -0.213 RESID 90 (P): CB 31.963 31.963 31.825 0.138 RESID 91 (D): N 117.462 117.462 116.391 1.071 RESID 91 (D): HA 5.047 5.047 4.967 0.080 RESID 91 (D): C 177.630 177.630 177.454 0.176 RESID 91 (D): CA 54.012 54.012 52.759 1.253 RESID 91 (D): CB 40.281 40.281 39.164 1.117 RESID 91 (D): H 8.698 8.698 8.394 0.304 RESID 92 (V): N 121.506 121.506 120.486 1.020 RESID 92 (V): HA 4.002 4.002 3.752 0.250 RESID 92 (V): C 175.925 175.925 176.030 -0.105 RESID 92 (V): CA 65.261 65.261 66.292 -1.031 RESID 92 (V): CB 32.046 32.046 32.096 -0.050 RESID 92 (V): H 7.871 7.871 7.449 0.422 RESID 93 (S): N 116.700 116.700 113.732 2.968 RESID 93 (S): HA 3.991 3.991 4.541 -0.550 RESID 93 (S): C 177.348 177.348 175.890 1.458 RESID 93 (S): CA 62.476 62.476 60.136 2.341 RESID 93 (S): CB 61.943 61.943 63.780 -1.837 RESID 93 (S): H 9.011 9.011 8.173 0.838 RESID 94 (W): N 127.970 127.970 125.146 2.824 RESID 94 (W): HA 4.407 4.407 4.300 0.107 RESID 94 (W): C 177.839 177.839 177.668 0.171 RESID 94 (W): CA 58.506 58.506 60.448 -1.942 RESID 94 (W): CB 29.988 29.988 28.660 1.328 RESID 94 (W): H 7.721 7.721 8.384 -0.663 RESID 95 (A): N 122.881 122.881 120.158 2.723 RESID 95 (A): HA 3.990 3.990 3.938 0.052 RESID 95 (A): C 180.183 180.183 179.580 0.603 RESID 95 (A): CA 55.911 55.911 55.351 0.560 RESID 95 (A): CB 18.651 18.651 18.051 0.600 RESID 95 (A): H 8.205 8.205 8.557 -0.352 RESID 96 (V): N 117.023 117.023 119.443 -2.420 RESID 96 (V): HA 3.416 3.416 3.734 -0.318 RESID 96 (V): C 177.239 177.239 177.873 -0.634 RESID 96 (V): CA 67.338 67.338 66.291 1.047 RESID 96 (V): CB 31.671 31.671 31.293 0.378 RESID 96 (V): H 8.844 8.844 7.511 1.333 RESID 97 (A): N 122.999 122.999 122.253 0.746 RESID 97 (A): HA 3.727 3.727 3.917 -0.190 RESID 97 (A): C 178.285 178.285 179.189 -0.904 RESID 97 (A): CA 55.999 55.999 54.604 1.395 RESID 97 (A): CB 14.195 14.195 18.159 -3.964 RESID 97 (A): H 7.568 7.568 8.361 -0.793 RESID 98 (R): N 116.176 116.176 117.510 -1.334 RESID 98 (R): HA 4.066 4.066 4.312 -0.246 RESID 98 (R): C 180.142 180.142 179.235 0.907 RESID 98 (R): CA 60.281 60.281 58.208 2.073 RESID 98 (R): CB 30.211 30.211 30.317 -0.106 RESID 98 (R): H 7.847 7.847 8.193 -0.346 RESID 99 (L): N 119.745 119.745 122.758 -3.013 RESID 99 (L): HA 4.033 4.033 4.193 -0.160 RESID 99 (L): C 178.949 178.949 178.376 0.573 RESID 99 (L): CA 58.336 58.336 57.711 0.625 RESID 99 (L): CB 41.822 41.822 42.359 -0.537 RESID 99 (L): H 8.458 8.458 8.377 0.081 RESID 100 (Y): N 117.730 117.730 117.833 -0.103 RESID 100 (Y): HA 3.868 3.868 4.271 -0.403 RESID 100 (Y): C 178.607 178.607 177.661 0.946 RESID 100 (Y): CA 63.505 63.505 60.334 3.171 RESID 100 (Y): CB 38.070 38.070 37.784 0.286 RESID 100 (Y): H 8.941 8.941 8.430 0.511 RESID 101 (H): N 119.797 119.797 116.562 3.235 RESID 101 (H): HA 4.523 4.523 4.511 0.012 RESID 101 (H): C 176.559 176.559 175.470 1.089 RESID 101 (H): CA 61.166 61.166 58.213 2.953 RESID 101 (H): CB 31.451 31.451 29.510 1.941 RESID 101 (H): H 8.610 8.610 8.236 0.374 RESID 102 (L): N 118.531 118.531 117.552 0.979 RESID 102 (L): HA 3.805 3.805 4.351 -0.546 RESID 102 (L): C 179.429 179.429 178.813 0.616 RESID 102 (L): CA 57.882 57.882 55.833 2.049 RESID 102 (L): CB 42.020 42.020 42.484 -0.464 RESID 102 (L): H 7.335 7.335 7.540 -0.205 RESID 103 (L): N 117.525 117.525 120.361 -2.836 RESID 103 (L): HA 3.739 3.739 3.901 -0.162 RESID 103 (L): C 178.774 178.774 178.074 0.700 RESID 103 (L): CA 58.110 58.110 57.598 0.512 RESID 103 (L): CB 42.030 42.030 40.956 1.074 RESID 103 (L): H 8.465 8.465 7.571 0.894 RESID 104 (A): N 122.967 122.967 119.187 3.780 RESID 104 (A): HA 4.440 4.440 4.416 0.024 RESID 104 (A): C 182.971 182.971 177.710 5.261 RESID 104 (A): CA 54.971 54.971 53.583 1.389 RESID 104 (A): CB 17.514 17.514 18.601 -1.087 RESID 104 (A): H 8.590 8.590 7.496 1.094 RESID 105 (E): N 122.966 122.966 115.965 7.001 RESID 105 (E): HA 4.002 4.002 4.319 -0.317 RESID 105 (E): C 178.604 178.604 177.620 0.984 RESID 105 (E): CA 59.395 59.395 57.209 2.186 RESID 105 (E): CB 29.794 29.794 29.964 -0.170 RESID 105 (E): H 8.438 8.438 7.986 0.452 RESID 106 (E): N 115.233 115.233 117.178 -1.945 RESID 106 (E): HA 4.405 4.405 4.363 0.042 RESID 106 (E): C 174.792 174.792 176.748 -1.956 RESID 106 (E): CA 55.097 55.097 56.164 -1.067 RESID 106 (E): CB 28.976 28.976 30.153 -1.177 RESID 106 (E): H 7.407 7.407 7.452 -0.045 RESID 107 (K): N 113.470 113.470 114.245 -0.775 RESID 107 (K): HA 4.061 4.061 3.969 0.092 RESID 107 (K): C 176.354 176.354 175.547 0.807 RESID 107 (K): CA 57.158 57.158 57.062 0.096 RESID 107 (K): CB 28.274 28.274 29.118 -0.844 RESID 107 (K): H 8.007 8.007 7.968 0.039 RESID 108 (L): N 116.464 116.464 116.695 -0.231 RESID 108 (L): HA 4.365 4.365 4.474 -0.109 RESID 108 (L): C 175.618 175.618 176.673 -1.055 RESID 108 (L): CA 55.105 55.105 55.109 -0.004 RESID 108 (L): CB 42.410 42.410 43.530 -1.120 RESID 108 (L): H 8.486 8.486 7.985 0.501 RESID 109 (C): N 112.678 112.678 116.463 -3.785 RESID 109 (C): HA 4.996 4.996 5.048 -0.052 RESID 109 (C): CA 54.523 54.523 55.009 -0.486 RESID 109 (C): CB 28.860 28.860 28.877 -0.017 RESID 109 (C): H 7.456 7.456 7.577 -0.121 RESID 110 (P): HA 4.560 4.560 4.543 0.017 RESID 110 (P): C 177.619 177.619 177.820 -0.201 RESID 110 (P): CA 62.725 62.725 62.634 0.091 RESID 110 (P): CB 32.413 32.413 32.582 -0.169 RESID 111 (A): N 126.794 126.794 124.266 2.528 RESID 111 (A): HA 3.971 3.971 4.011 -0.040 RESID 111 (A): C 179.200 179.200 179.258 -0.058 RESID 111 (A): CA 55.301 55.301 54.438 0.863 RESID 111 (A): CB 17.909 17.909 18.243 -0.334 RESID 111 (A): H 8.966 8.966 8.651 0.315 RESID 112 (S): N 111.548 111.548 115.347 -3.799 RESID 112 (S): HA 4.265 4.265 4.085 0.180 RESID 112 (S): C 176.764 176.764 176.132 0.632 RESID 112 (S): CA 60.887 60.887 61.863 -0.976 RESID 112 (S): CB 61.877 61.877 62.346 -0.469 RESID 112 (S): H 8.382 8.382 8.208 0.174 RESID 113 (L): N 120.782 120.782 121.452 -0.670 RESID 113 (L): HA 4.196 4.196 3.920 0.276 RESID 113 (L): C 179.317 179.317 178.367 0.950 RESID 113 (L): CA 57.368 57.368 57.697 -0.329 RESID 113 (L): CB 42.376 42.376 41.505 0.871 RESID 113 (L): H 7.447 7.447 7.758 -0.311 RESID 114 (R): N 119.705 119.705 118.545 1.160 RESID 114 (R): HA 4.075 4.075 3.907 0.168 RESID 114 (R): C 177.762 177.762 178.033 -0.271 RESID 114 (R): CA 59.708 59.708 59.955 -0.247 RESID 114 (R): CB 27.948 27.948 29.763 -1.815 RESID 114 (R): H 7.196 7.196 7.843 -0.647 RESID 115 (D): N 121.346 121.346 119.562 1.784 RESID 115 (D): HA 4.833 4.833 4.747 0.086 RESID 115 (D): C 178.631 178.631 178.567 0.064 RESID 115 (D): CA 58.149 58.149 57.312 0.837 RESID 115 (D): CB 39.862 39.862 40.208 -0.346 RESID 115 (D): H 7.857 7.857 7.556 0.301 RESID 116 (V): N 118.999 118.999 120.414 -1.415 RESID 116 (V): HA 3.805 3.805 3.576 0.229 RESID 116 (V): C 178.229 178.229 177.734 0.495 RESID 116 (V): CA 66.186 66.186 66.941 -0.755 RESID 116 (V): CB 32.101 32.101 31.395 0.706 RESID 116 (V): H 8.106 8.106 7.789 0.317 RESID 117 (A): N 121.897 121.897 122.375 -0.478 RESID 117 (A): HA 3.823 3.823 3.900 -0.077 RESID 117 (A): C 181.836 181.836 179.449 2.387 RESID 117 (A): CA 55.590 55.590 54.927 0.663 RESID 117 (A): CB 18.080 18.080 18.312 -0.233 RESID 117 (A): H 8.166 8.166 8.322 -0.156 RESID 118 (Y): N 119.200 119.200 118.983 0.217 RESID 118 (Y): HA 3.993 3.993 4.061 -0.068 RESID 118 (Y): C 178.365 178.365 178.557 -0.192 RESID 118 (Y): CA 65.149 65.149 61.402 3.747 RESID 118 (Y): CB 38.308 38.308 37.976 0.332 RESID 118 (Y): H 8.753 8.753 7.746 1.007 RESID 119 (Q): N 120.500 120.500 118.006 2.494 RESID 119 (Q): HA 3.979 3.979 3.825 0.154 RESID 119 (Q): C 179.265 179.265 178.439 0.826 RESID 119 (Q): CA 60.011 60.011 59.311 0.700 RESID 119 (Q): CB 28.352 28.352 28.375 -0.023 RESID 119 (Q): H 8.767 8.767 8.734 0.033 RESID 120 (E): N 119.710 119.710 117.790 1.920 RESID 120 (E): HA 4.239 4.239 3.993 0.246 RESID 120 (E): C 179.361 179.361 178.530 0.831 RESID 120 (E): CA 58.524 58.524 59.075 -0.551 RESID 120 (E): CB 29.108 29.108 29.067 0.041 RESID 120 (E): H 8.468 8.468 7.921 0.547 RESID 121 (A): N 124.916 124.916 121.991 2.925 RESID 121 (A): HA 4.270 4.270 4.127 0.143 RESID 121 (A): C 178.468 178.468 179.234 -0.766 RESID 121 (A): CA 54.939 54.939 55.112 -0.173 RESID 121 (A): CB 16.919 16.919 18.450 -1.531 RESID 121 (A): H 7.858 7.858 8.185 -0.327 RESID 122 (V): N 119.263 119.263 116.640 2.623 RESID 122 (V): HA 3.269 3.269 3.562 -0.293 RESID 122 (V): C 178.487 178.487 177.415 1.072 RESID 122 (V): CA 67.130 67.130 65.098 2.032 RESID 122 (V): CB 31.467 31.467 30.651 0.816 RESID 122 (V): H 8.480 8.480 7.821 0.659 RESID 123 (R): N 121.580 121.580 121.386 0.194 RESID 123 (R): HA 3.949 3.949 4.237 -0.288 RESID 123 (R): C 179.253 179.253 178.432 0.821 RESID 123 (R): CA 60.050 60.050 58.200 1.850 RESID 123 (R): CB 30.044 30.044 28.585 1.459 RESID 123 (R): H 8.315 8.315 8.204 0.111 RESID 124 (T): N 117.270 117.270 116.171 1.099 RESID 124 (T): HA 3.842 3.842 4.038 -0.196 RESID 124 (T): C 177.007 177.007 177.048 -0.041 RESID 124 (T): CA 67.265 67.265 66.498 0.767 RESID 124 (T): CB 68.514 68.514 68.676 -0.162 RESID 124 (T): H 8.245 8.245 7.944 0.301 RESID 125 (L): N 122.795 122.795 119.910 2.885 RESID 125 (L): HA 3.963 3.963 4.309 -0.346 RESID 125 (L): C 179.697 179.697 178.465 1.232 RESID 125 (L): CA 61.502 61.502 57.239 4.263 RESID 125 (L): CB 41.388 41.388 41.709 -0.321 RESID 125 (L): H 8.559 8.559 7.662 0.897 RESID 126 (S): N 114.738 114.738 115.218 -0.480 RESID 126 (S): HA 4.279 4.279 3.974 0.305 RESID 126 (S): C 178.291 178.291 177.042 1.249 RESID 126 (S): CA 61.747 61.747 61.461 0.286 RESID 126 (S): CB 62.745 62.745 62.912 -0.167 RESID 126 (S): H 8.730 8.730 8.340 0.390 RESID 127 (S): N 117.148 117.148 117.963 -0.815 RESID 127 (S): HA 4.319 4.319 4.200 0.119 RESID 127 (S): C 174.474 174.474 175.992 -1.518 RESID 127 (S): CA 61.392 61.392 61.247 0.145 RESID 127 (S): CB 63.190 63.190 63.389 -0.199 RESID 127 (S): H 8.018 8.018 8.485 -0.467 RESID 128 (R): N 116.741 116.741 117.402 -0.661 RESID 128 (R): HA 4.769 4.769 4.304 0.465 RESID 128 (R): C 174.919 174.919 176.146 -1.227 RESID 128 (R): CA 54.534 54.534 56.320 -1.786 RESID 128 (R): CB 30.715 30.715 30.082 0.633 RESID 128 (R): H 7.086 7.086 7.532 -0.446 RESID 129 (D): N 120.967 120.967 118.052 2.915 RESID 129 (D): HA 4.338 4.338 4.282 0.056 RESID 129 (D): C 175.052 175.052 175.076 -0.024 RESID 129 (D): CA 55.105 55.105 55.994 -0.889 RESID 129 (D): CB 39.381 39.381 39.669 -0.288 RESID 129 (D): H 8.020 8.020 8.358 -0.338 RESID 130 (D): N 117.331 117.331 117.298 0.033 RESID 130 (D): HA 4.494 4.494 4.317 0.177 RESID 130 (D): C 178.975 178.975 177.729 1.246 RESID 130 (D): CA 55.234 55.234 55.049 0.185 RESID 130 (D): CB 45.115 45.115 41.702 3.413 RESID 130 (D): H 7.825 7.825 7.600 0.225 RESID 131 (H): N 127.457 127.457 120.265 7.192 RESID 131 (H): HA 4.625 4.625 4.439 0.185 RESID 131 (H): C 176.258 176.258 174.945 1.313 RESID 131 (H): CA 58.290 58.290 57.592 0.699 RESID 131 (H): CB 29.040 29.040 29.836 -0.796 RESID 131 (H): H 9.221 9.221 8.406 0.815 RESID 132 (R): N 120.735 120.735 116.993 3.742 RESID 132 (R): HA 4.618 4.618 4.705 -0.087 RESID 132 (R): C 175.687 175.687 176.591 -0.904 RESID 132 (R): CA 55.707 55.707 55.795 -0.088 RESID 132 (R): CB 29.267 29.267 30.281 -1.014 RESID 132 (R): H 9.479 9.479 8.053 1.426 RESID 133 (L): N 120.131 120.131 123.306 -3.175 RESID 133 (L): HA 3.675 3.675 3.922 -0.247 RESID 133 (L): C 177.272 177.272 177.874 -0.602 RESID 133 (L): CA 58.704 58.704 58.434 0.270 RESID 133 (L): CB 42.026 42.026 41.138 0.888 RESID 133 (L): H 7.660 7.660 7.620 0.040 RESID 134 (G): N 105.830 105.830 105.240 0.590 RESID 134 (G): C 176.033 176.033 175.436 0.597 RESID 134 (G): CA 47.300 47.300 47.422 -0.122 RESID 134 (G): H 8.645 8.645 8.752 -0.107 RESID 135 (E): N 123.418 123.418 120.752 2.666 RESID 135 (E): HA 4.162 4.162 4.123 0.039 RESID 135 (E): C 179.586 179.586 178.873 0.713 RESID 135 (E): CA 59.062 59.062 58.598 0.464 RESID 135 (E): CB 29.711 29.711 29.456 0.255 RESID 135 (E): H 7.631 7.631 8.172 -0.541 RESID 136 (L): N 122.139 122.139 121.267 0.872 RESID 136 (L): HA 3.695 3.695 4.108 -0.413 RESID 136 (L): C 177.748 177.748 177.995 -0.247 RESID 136 (L): CA 57.835 57.835 57.236 0.599 RESID 136 (L): CB 39.188 39.188 41.239 -2.051 RESID 136 (L): H 7.799 7.799 8.210 -0.411 RESID 137 (Q): N 118.421 118.421 116.027 2.394 RESID 137 (Q): HA 3.669 3.669 3.806 -0.137 RESID 137 (Q): C 178.731 178.731 177.353 1.378 RESID 137 (Q): CA 60.022 60.022 57.500 2.522 RESID 137 (Q): CB 28.433 28.433 27.494 0.939 RESID 137 (Q): H 9.050 9.050 7.997 1.053 RESID 138 (D): N 119.712 119.712 117.554 2.158 RESID 138 (D): HA 4.324 4.324 4.597 -0.273 RESID 138 (D): C 177.749 177.749 176.805 0.944 RESID 138 (D): CA 57.530 57.530 54.562 2.968 RESID 138 (D): CB 40.716 40.716 41.479 -0.763 RESID 138 (D): H 7.968 7.968 7.615 0.353 RESID 139 (E): N 122.678 122.678 121.611 1.067 RESID 139 (E): HA 3.955 3.955 4.163 -0.208 RESID 139 (E): C 177.616 177.616 177.446 0.170 RESID 139 (E): CA 59.675 59.675 58.148 1.527 RESID 139 (E): CB 31.055 31.055 30.803 0.252 RESID 139 (E): H 7.933 7.933 8.113 -0.180 RESID 140 (A): N 120.408 120.408 121.644 -1.236 RESID 140 (A): HA 2.521 2.521 2.166 0.355 RESID 140 (A): C 179.032 179.032 178.704 0.328 RESID 140 (A): CA 54.548 54.548 54.863 -0.315 RESID 140 (A): CB 18.714 18.714 17.835 0.878 RESID 140 (A): H 8.873 8.873 8.346 0.527 RESID 141 (R): N 117.305 117.305 114.949 2.356 RESID 141 (R): HA 3.742 3.742 4.061 -0.319 RESID 141 (R): C 179.049 179.049 177.324 1.725 RESID 141 (R): CA 59.292 59.292 57.910 1.382 RESID 141 (R): CB 29.943 29.943 29.830 0.113 RESID 141 (R): H 8.019 8.019 8.006 0.013 RESID 142 (N): N 116.961 116.961 116.968 -0.007 RESID 142 (N): HA 4.336 4.336 4.576 -0.240 RESID 142 (N): C 177.219 177.219 176.526 0.693 RESID 142 (N): CA 56.168 56.168 54.973 1.195 RESID 142 (N): CB 39.222 39.222 37.922 1.300 RESID 142 (N): H 7.723 7.723 7.695 0.028 RESID 143 (R): N 116.318 116.318 117.451 -1.133 RESID 143 (R): HA 4.001 4.001 4.443 -0.442 RESID 143 (R): C 177.773 177.773 176.881 0.892 RESID 143 (R): CA 57.554 57.554 57.034 0.520 RESID 143 (R): CB 31.080 31.080 31.003 0.077 RESID 143 (R): H 8.141 8.141 8.584 -0.443 RESID 144 (C): N 112.833 112.833 114.394 -1.561 RESID 144 (C): HA 4.313 4.313 4.527 -0.214 RESID 144 (C): C 175.801 175.801 174.878 0.923 RESID 144 (C): CA 59.159 59.159 60.203 -1.044 RESID 144 (C): CB 28.555 28.555 30.096 -1.541 RESID 144 (C): H 8.025 8.025 7.786 0.239 RESID 145 (G): N 107.562 107.562 108.577 -1.015 RESID 145 (G): C 174.284 174.284 173.570 0.714 RESID 145 (G): CA 46.023 46.023 45.173 0.850 RESID 145 (G): H 7.594 7.594 7.818 -0.224 RESID 146 (W): N 117.830 117.830 120.922 -3.092 RESID 146 (W): HA 4.716 4.716 4.835 -0.119 RESID 146 (W): C 175.221 175.221 174.624 0.597 RESID 146 (W): CA 55.637 55.637 56.032 -0.395 RESID 146 (W): CB 29.723 29.723 30.216 -0.493 RESID 146 (W): H 7.402 7.402 7.933 -0.531 RESID 147 (D): N 119.226 119.226 121.434 -2.208 RESID 147 (D): HA 4.523 4.523 4.703 -0.180 RESID 147 (D): C 175.947 175.947 175.926 0.021 RESID 147 (D): CA 54.157 54.157 52.787 1.370 RESID 147 (D): CB 40.484 40.484 39.397 1.087 RESID 147 (D): H 8.595 8.595 8.515 0.080 RESID 148 (I): N 121.747 121.747 121.582 0.165 RESID 148 (I): HA 3.683 3.683 3.261 0.422 RESID 148 (I): C 175.837 175.837 175.888 -0.051 RESID 148 (I): CA 61.348 61.348 62.217 -0.869 RESID 148 (I): CB 38.323 38.323 36.954 1.369 RESID 148 (I): H 7.697 7.697 6.913 0.784 RESID 149 (A): N 125.370 125.370 120.231 5.139 RESID 149 (A): HA 4.274 4.274 4.170 0.104 RESID 149 (A): C 177.665 177.665 177.567 0.098 RESID 149 (A): CA 52.402 52.402 52.208 0.194 RESID 149 (A): CB 19.439 19.439 19.028 0.411 RESID 149 (A): H 8.122 8.122 7.792 0.330 RESID 150 (G): N 107.255 107.255 106.381 0.874 RESID 150 (G): C 173.228 173.228 173.773 -0.545 RESID 150 (G): CA 44.969 44.969 44.977 -0.008 RESID 150 (G): H 7.981 7.981 7.787 0.194 RESID 151 (D): N 121.130 121.130 120.258 0.872 RESID 151 (D): HA 4.789 4.789 4.821 -0.032 RESID 151 (D): CA 52.113 52.113 51.203 0.910 RESID 151 (D): CB 41.415 41.415 41.561 -0.146 RESID 151 (D): H 8.130 8.130 7.628 0.502 RESID 152 (P): HA 4.353 4.353 4.436 -0.083 RESID 152 (P): C 177.633 177.633 177.050 0.583 RESID 152 (P): CA 63.980 63.980 63.129 0.851 RESID 152 (P): CB 31.921 31.921 32.562 -0.641 RESID 153 (G): N 108.092 108.092 107.001 1.091 RESID 153 (G): C 174.336 174.336 174.275 0.061 RESID 153 (G): CA 45.403 45.403 45.010 0.393 RESID 153 (G): H 8.498 8.498 8.039 0.459 RESID 154 (S): N 115.423 115.423 113.876 1.547 RESID 154 (S): HA 4.420 4.420 4.179 0.241 RESID 154 (S): C 174.223 174.223 173.821 0.402 RESID 154 (S): CA 58.449 58.449 58.731 -0.282 RESID 154 (S): CB 63.971 63.971 61.827 2.144 RESID 154 (S): H 7.939 7.939 8.519 -0.580 RESID 155 (I): N 122.386 122.386 117.282 5.104 RESID 155 (I): HA 4.156 4.156 4.574 -0.418 RESID 155 (I): C 175.269 175.269 176.311 -1.042 RESID 155 (I): CA 61.377 61.377 59.783 1.593 RESID 155 (I): CB 38.498 38.498 40.378 -1.880 RESID 155 (I): H 7.971 7.971 7.746 0.225 N HA C CA CB H RESID 2 (A): 1.003 -0.448 1.097 1.098 -1.403 -0.395 RESID 3 (C): -0.508 -0.181 -0.274 -0.522 1.142 -0.095 RESID 4 (T): 1.679 -0.096 -0.077 0.519 -0.010 0.775 RESID 5 (G): 0.869 ----- ----- -0.549 ----- -0.324 RESID 6 (P): ----- -0.233 0.204 0.671 -0.998 ----- RESID 7 (S): 5.086 0.063 -1.394 0.400 0.248 0.604 RESID 8 (L): -1.926 -0.217 ----- -0.321 -1.287 0.934 RESID 9 (P): ----- -0.411 0.948 0.738 -0.293 ----- RESID 10 (S): -1.519 0.121 -0.399 -0.145 -0.114 -0.669 RESID 11 (A): 3.280 -0.068 -0.179 0.286 -0.808 0.455 RESID 12 (F): -2.503 -0.174 1.095 2.000 -0.375 0.014 RESID 13 (D): -0.931 -0.085 0.329 -0.256 -0.716 -0.606 RESID 14 (I): 3.273 -0.177 1.068 1.112 -0.220 0.029 RESID 15 (L): -3.055 -0.411 0.595 0.221 0.339 -0.077 RESID 16 (G): -2.719 ----- 0.687 1.563 ----- 0.339 RESID 17 (A): -0.251 -0.312 1.027 0.910 -0.490 0.363 RESID 18 (A): -1.610 -0.246 1.588 1.246 -1.438 0.082 RESID 19 (G): -0.076 ----- 0.512 -0.950 ----- -0.095 RESID 20 (Q): -2.233 -0.110 -0.275 0.149 0.527 -0.213 RESID 21 (D): -0.754 -0.072 1.387 0.552 0.286 -0.019 RESID 22 (K): 3.137 0.140 0.239 -1.428 -1.121 -0.037 RESID 23 (L): -0.362 -0.094 0.141 1.128 0.016 0.434 RESID 24 (L): 0.571 0.086 0.185 -0.115 0.453 1.183 RESID 25 (Y): 1.695 0.358 0.724 -0.430 -0.403 -0.462 RESID 26 (L): 2.759 0.644 -1.101 -0.018 0.720 0.968 RESID 27 (K): 1.544 -0.206 -2.072 0.405 -0.017 0.461 RESID 28 (H): -1.440 -0.018 1.351 0.186 0.573 -1.040 RESID 29 (K): 1.790 -0.383 0.799 1.558 0.625 0.614 RESID 30 (L): -5.010 0.031 -1.322 -0.343 -0.116 0.399 RESID 31 (K): -0.059 -0.273 -0.914 -1.649 -0.431 -0.641 RESID 32 (T): 0.710 -0.159 ----- 0.797 -0.017 -0.328 RESID 33 (P): ----- -0.305 0.329 0.927 -0.226 ----- RESID 34 (R): 0.948 0.062 ----- 0.108 2.386 0.065 RESID 35 (P): ----- -0.020 0.638 0.018 2.025 ----- RESID 36 (G): -3.325 ----- 0.279 1.378 ----- 0.256 RESID 37 (C): -2.140 0.316 -0.156 -0.557 0.793 -0.025 RESID 38 (Q): -0.386 -0.429 0.048 1.587 -1.663 0.617 RESID 39 (G): 1.398 ----- -0.260 -0.249 ----- 0.325 RESID 40 (Q): -1.250 -0.047 -0.812 -0.405 0.459 0.074 RESID 41 (D): -0.078 0.085 0.173 -1.002 -0.793 -0.048 RESID 42 (L): 3.951 -0.063 -0.696 -0.495 -0.716 0.230 RESID 43 (L): -1.590 0.407 -0.074 0.366 -0.662 -0.266 RESID 44 (H): 0.728 -0.255 -0.766 3.003 -0.505 0.218 RESID 45 (A): 0.388 -0.416 1.186 2.079 -1.588 -0.695 RESID 46 (M): -0.097 -0.404 1.003 3.311 1.541 0.435 RESID 47 (V): 0.942 -0.343 -0.190 2.264 -0.331 0.226 RESID 48 (L): -2.135 -0.134 0.224 0.265 0.921 0.466 RESID 49 (L): 0.065 -0.105 2.344 0.429 -0.149 -0.209 RESID 50 (K): 4.201 0.035 0.123 -2.391 -0.863 -0.100 RESID 51 (L): 5.123 -0.129 -1.041 0.088 0.719 0.297 RESID 52 (G): 2.230 ----- 1.028 0.812 ----- -0.290 RESID 53 (Q): 3.482 -0.022 0.193 0.116 -1.011 0.325 RESID 54 (E): -2.249 -0.271 1.200 1.434 1.030 -0.662 RESID 55 (T): 0.311 -0.084 -0.036 0.301 -0.115 0.157 RESID 56 (E): 2.558 -0.336 1.583 1.859 -0.064 1.088 RESID 57 (A): -0.770 0.100 -0.532 0.426 0.569 0.873 RESID 58 (R): -0.112 -0.153 0.709 1.202 -0.076 0.226 RESID 59 (I): 0.491 0.132 1.284 0.258 0.581 0.310 RESID 60 (S): 2.470 0.121 -0.257 0.695 -0.284 -0.334 RESID 61 (L): -1.898 -0.076 1.135 -0.092 -0.811 0.390 RESID 62 (E): 5.401 0.023 2.176 1.359 -0.905 -0.084 RESID 63 (A): -0.028 -0.124 0.984 1.608 -1.308 -0.416 RESID 64 (L): -0.880 -0.019 0.516 0.113 1.064 -0.178 RESID 65 (K): -3.334 0.078 -2.531 0.124 0.576 -1.537 RESID 66 (A): 1.476 -0.014 0.292 0.293 -0.722 0.326 RESID 67 (D): 1.360 0.264 0.876 -1.425 2.682 0.694 RESID 68 (A): 3.636 -0.422 2.124 2.097 -0.519 0.717 RESID 69 (V): 1.731 -0.170 0.393 1.474 -0.911 0.755 RESID 70 (A): 0.183 -0.353 1.236 0.437 0.444 0.166 RESID 71 (R): -0.565 -0.106 0.994 1.454 0.788 -0.256 RESID 72 (L): 3.523 -0.354 1.188 1.252 -0.799 -0.023 RESID 73 (V): -0.078 -0.647 0.480 1.848 0.544 -0.017 RESID 74 (A): -2.210 -0.316 0.860 -0.531 -0.791 0.382 RESID 75 (R): 1.651 -0.166 0.153 0.869 0.873 -0.213 RESID 76 (Q): -3.749 -0.137 2.044 -0.248 -0.510 0.454 RESID 77 (W): -3.452 0.164 -2.146 0.554 0.232 0.439 RESID 78 (A): -0.293 0.620 -1.651 -2.748 1.602 -0.096 RESID 79 (G): -0.393 ----- -0.729 1.736 ----- -0.152 RESID 80 (V): 3.323 -0.085 0.314 -0.214 -0.046 -0.194 RESID 81 (D): 6.794 -0.192 0.058 0.333 0.709 0.110 RESID 82 (S): 2.577 0.357 -0.213 -1.101 1.918 0.070 RESID 83 (T): 3.362 0.310 -0.488 -2.312 0.168 0.073 RESID 84 (E): 2.741 -0.266 0.910 1.358 -0.886 0.103 RESID 85 (D): 3.414 0.064 ----- 0.668 0.365 0.001 RESID 86 (P): ----- 0.024 0.116 -0.165 0.084 ----- RESID 87 (E): -0.685 0.199 -0.029 -0.791 1.190 0.177 RESID 88 (E): 0.193 0.152 ----- -0.532 -0.222 -0.100 RESID 89 (P): ----- 0.013 ----- 0.247 0.132 ----- RESID 90 (P): ----- 0.026 1.998 -0.213 0.138 ----- RESID 91 (D): 1.071 0.080 0.176 1.253 1.117 0.304 RESID 92 (V): 1.020 0.250 -0.105 -1.031 -0.050 0.422 RESID 93 (S): 2.968 -0.550 1.458 2.341 -1.837 0.838 RESID 94 (W): 2.824 0.107 0.171 -1.942 1.328 -0.663 RESID 95 (A): 2.723 0.052 0.603 0.560 0.600 -0.352 RESID 96 (V): -2.420 -0.318 -0.634 1.047 0.378 1.333 RESID 97 (A): 0.746 -0.190 -0.904 1.395 -3.964 -0.793 RESID 98 (R): -1.334 -0.246 0.907 2.073 -0.106 -0.346 RESID 99 (L): -3.013 -0.160 0.573 0.625 -0.537 0.081 RESID 100 (Y): -0.103 -0.403 0.946 3.171 0.286 0.511 RESID 101 (H): 3.235 0.012 1.089 2.953 1.941 0.374 RESID 102 (L): 0.979 -0.546 0.616 2.049 -0.464 -0.205 RESID 103 (L): -2.836 -0.162 0.700 0.512 1.074 0.894 RESID 104 (A): 3.780 0.024 5.261 1.389 -1.087 1.094 RESID 105 (E): 7.001 -0.317 0.984 2.186 -0.170 0.452 RESID 106 (E): -1.945 0.042 -1.956 -1.067 -1.177 -0.045 RESID 107 (K): -0.775 0.092 0.807 0.096 -0.844 0.039 RESID 108 (L): -0.231 -0.109 -1.055 -0.004 -1.120 0.501 RESID 109 (C): -3.785 -0.052 ----- -0.486 -0.017 -0.121 RESID 110 (P): ----- 0.017 -0.201 0.091 -0.169 ----- RESID 111 (A): 2.528 -0.040 -0.058 0.863 -0.334 0.315 RESID 112 (S): -3.799 0.180 0.632 -0.976 -0.469 0.174 RESID 113 (L): -0.670 0.276 0.950 -0.329 0.871 -0.311 RESID 114 (R): 1.160 0.168 -0.271 -0.247 -1.815 -0.647 RESID 115 (D): 1.784 0.086 0.064 0.837 -0.346 0.301 RESID 116 (V): -1.415 0.229 0.495 -0.755 0.706 0.317 RESID 117 (A): -0.478 -0.077 2.387 0.663 -0.233 -0.156 RESID 118 (Y): 0.217 -0.068 -0.192 3.747 0.332 1.007 RESID 119 (Q): 2.494 0.154 0.826 0.700 -0.023 0.033 RESID 120 (E): 1.920 0.246 0.831 -0.551 0.041 0.547 RESID 121 (A): 2.925 0.143 -0.766 -0.173 -1.531 -0.327 RESID 122 (V): 2.623 -0.293 1.072 2.032 0.816 0.659 RESID 123 (R): 0.194 -0.288 0.821 1.850 1.459 0.111 RESID 124 (T): 1.099 -0.196 -0.041 0.767 -0.162 0.301 RESID 125 (L): 2.885 -0.346 1.232 4.263 -0.321 0.897 RESID 126 (S): -0.480 0.305 1.249 0.286 -0.167 0.390 RESID 127 (S): -0.815 0.119 -1.518 0.145 -0.199 -0.467 RESID 128 (R): -0.661 0.465 -1.227 -1.786 0.633 -0.446 RESID 129 (D): 2.915 0.056 -0.024 -0.889 -0.288 -0.338 RESID 130 (D): 0.033 0.177 1.246 0.185 3.413 0.225 RESID 131 (H): 7.192 0.185 1.313 0.699 -0.796 0.815 RESID 132 (R): 3.742 -0.087 -0.904 -0.088 -1.014 1.426 RESID 133 (L): -3.175 -0.247 -0.602 0.270 0.888 0.040 RESID 134 (G): 0.590 ----- 0.597 -0.122 ----- -0.107 RESID 135 (E): 2.666 0.039 0.713 0.464 0.255 -0.541 RESID 136 (L): 0.872 -0.413 -0.247 0.599 -2.051 -0.411 RESID 137 (Q): 2.394 -0.137 1.378 2.522 0.939 1.053 RESID 138 (D): 2.158 -0.273 0.944 2.968 -0.763 0.353 RESID 139 (E): 1.067 -0.208 0.170 1.527 0.252 -0.180 RESID 140 (A): -1.236 0.355 0.328 -0.315 0.878 0.527 RESID 141 (R): 2.356 -0.319 1.725 1.382 0.113 0.013 RESID 142 (N): -0.007 -0.240 0.693 1.195 1.300 0.028 RESID 143 (R): -1.133 -0.442 0.892 0.520 0.077 -0.443 RESID 144 (C): -1.561 -0.214 0.923 -1.044 -1.541 0.239 RESID 145 (G): -1.015 ----- 0.714 0.850 ----- -0.224 RESID 146 (W): -3.092 -0.119 0.597 -0.395 -0.493 -0.531 RESID 147 (D): -2.208 -0.180 0.021 1.370 1.087 0.080 RESID 148 (I): 0.165 0.422 -0.051 -0.869 1.369 0.784 RESID 149 (A): 5.139 0.104 0.098 0.194 0.411 0.330 RESID 150 (G): 0.874 ----- -0.545 -0.008 ----- 0.194 RESID 151 (D): 0.872 -0.032 ----- 0.910 -0.146 0.502 RESID 152 (P): ----- -0.083 0.583 0.851 -0.641 ----- RESID 153 (G): 1.091 ----- 0.061 0.393 ----- 0.459 RESID 154 (S): 1.547 0.241 0.402 -0.282 2.144 -0.580 RESID 155 (I): 5.104 -0.418 -1.042 1.593 -1.880 0.225 DATA CS_STAT_INFO N RMS: 2.448 ppm Count: 146 Average Difference: -0.628 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 166 Average Difference: 0.049 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 146 Average Difference: -0.346 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 155 Average Difference: -0.499 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 144 Average Difference: 0.017 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 146 Average Difference: -0.127 +/- 0.487 ppm