For BMRB entry 18112: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 124.892 0.275 RESID 12 (A): C 177.566 177.566 176.780 0.786 RESID 12 (A): CA 52.067 52.067 51.163 0.904 RESID 12 (A): CB 18.456 18.456 18.357 0.099 RESID 12 (A): H 8.311 8.311 7.780 0.531 RESID 13 (M): N 119.278 119.278 121.285 -2.007 RESID 13 (M): C 176.325 176.325 175.450 0.875 RESID 13 (M): CA 54.992 54.992 53.682 1.310 RESID 13 (M): CB 32.308 32.308 29.556 2.752 RESID 13 (M): H 8.269 8.269 8.193 0.076 RESID 14 (Q): N 120.869 120.869 121.160 -0.291 RESID 14 (Q): HA 4.399 4.399 4.660 -0.261 RESID 14 (Q): C 175.644 175.644 174.344 1.300 RESID 14 (Q): CA 55.139 55.139 54.529 0.610 RESID 14 (Q): CB 29.051 29.051 31.173 -2.122 RESID 14 (Q): H 8.501 8.501 7.813 0.688 RESID 15 (E): N 122.042 122.042 119.254 2.788 RESID 15 (E): C 176.242 176.242 175.392 0.850 RESID 15 (E): CA 56.064 56.064 55.550 0.514 RESID 15 (E): CB 29.302 29.302 31.905 -2.603 RESID 15 (E): H 8.547 8.547 8.374 0.173 RESID 16 (G): N 108.821 108.821 111.094 -2.273 RESID 16 (G): C 172.949 172.949 173.764 -0.815 RESID 16 (G): CA 44.227 44.227 45.266 -1.039 RESID 16 (G): H 8.100 8.100 8.303 -0.203 RESID 17 (L): N 120.315 120.315 122.786 -2.471 RESID 17 (L): C 177.334 177.334 176.584 0.750 RESID 17 (L): CA 53.544 53.544 54.786 -1.242 RESID 17 (L): CB 42.140 42.140 42.784 -0.644 RESID 17 (L): H 8.222 8.222 8.239 -0.017 RESID 18 (S): N 126.547 126.547 117.724 8.823 RESID 18 (S): CA 56.851 56.851 56.861 -0.010 RESID 18 (S): CB 64.636 64.636 63.140 1.496 RESID 18 (S): H 11.627 11.627 8.679 2.948 RESID 19 (P): C 175.118 175.118 178.070 -2.952 RESID 20 (N): N 121.372 121.372 117.188 4.184 RESID 20 (N): H 8.172 8.172 8.815 -0.643 RESID 25 (A): CB 18.020 18.020 18.576 -0.556 RESID 26 (K): N 118.490 118.490 119.445 -0.955 RESID 26 (K): CA 56.146 56.146 59.558 -3.412 RESID 26 (K): H 6.794 6.794 7.851 -1.057 RESID 31 (Y): HA 4.398 4.398 4.001 0.397 RESID 31 (Y): C 173.714 173.714 176.043 -2.329 RESID 31 (Y): CA 59.757 59.757 57.642 2.115 RESID 32 (T): N 111.928 111.928 111.969 -0.041 RESID 32 (T): HA 4.209 4.209 4.403 -0.194 RESID 32 (T): C 171.061 171.061 174.657 -3.596 RESID 32 (T): CA 56.905 56.905 63.870 -6.965 RESID 32 (T): CB 69.707 69.707 69.903 -0.196 RESID 32 (T): H 8.237 8.237 7.577 0.660 RESID 33 (R): N 124.856 124.856 118.212 6.644 RESID 33 (R): C 176.451 176.451 174.964 1.487 RESID 33 (R): CA 55.627 55.627 54.990 0.637 RESID 33 (R): CB 29.861 29.861 31.991 -2.130 RESID 33 (R): H 9.159 9.159 7.465 1.694 RESID 34 (Y): N 117.908 117.908 124.539 -6.631 RESID 34 (Y): CA 55.320 55.320 62.495 -7.175 RESID 34 (Y): H 8.995 8.995 9.100 -0.105 RESID 35 (P): C 177.280 177.280 176.393 0.887 RESID 36 (S): N 116.410 116.410 116.840 -0.430 RESID 36 (S): C 178.938 178.938 176.041 2.897 RESID 36 (S): CA 64.815 64.815 61.173 3.642 RESID 36 (S): H 8.106 8.106 8.238 -0.132 RESID 37 (S): N 117.488 117.488 118.142 -0.654 RESID 37 (S): C 177.698 177.698 176.542 1.156 RESID 37 (S): CA 61.357 61.357 61.164 0.193 RESID 37 (S): CB 68.118 68.118 62.333 5.785 RESID 37 (S): H 8.169 8.169 8.518 -0.349 RESID 38 (N): N 115.638 115.638 121.053 -5.415 RESID 38 (N): HA 4.259 4.259 4.386 -0.127 RESID 38 (N): C 177.868 177.868 177.331 0.537 RESID 38 (N): CA 55.907 55.907 56.282 -0.375 RESID 38 (N): CB 37.230 37.230 38.278 -1.048 RESID 38 (N): H 8.284 8.284 7.715 0.569 RESID 39 (M): N 121.352 121.352 119.859 1.493 RESID 39 (M): HA 4.170 4.170 3.521 0.649 RESID 39 (M): C 179.068 179.068 177.869 1.199 RESID 39 (M): CA 58.751 58.751 57.958 0.793 RESID 39 (M): CB 31.850 31.850 31.844 0.006 RESID 39 (M): H 7.857 7.857 7.386 0.471 RESID 40 (L): N 118.936 118.936 120.041 -1.105 RESID 40 (L): HA 4.139 4.139 4.125 0.014 RESID 40 (L): C 178.700 178.700 178.389 0.311 RESID 40 (L): CA 58.455 58.455 58.303 0.152 RESID 40 (L): CB 40.304 40.304 41.837 -1.534 RESID 40 (L): H 8.167 8.167 8.266 -0.099 RESID 41 (K): N 116.791 116.791 117.686 -0.895 RESID 41 (K): HA 3.475 3.475 3.857 -0.382 RESID 41 (K): C 178.793 178.793 178.862 -0.069 RESID 41 (K): CA 59.161 59.161 59.252 -0.091 RESID 41 (K): CB 30.992 30.992 32.363 -1.371 RESID 41 (K): H 7.632 7.632 7.872 -0.240 RESID 42 (T): N 112.819 112.819 115.465 -2.646 RESID 42 (T): HA 4.230 4.230 4.201 0.029 RESID 42 (T): C 176.142 176.142 176.531 -0.389 RESID 42 (T): CA 65.107 65.107 66.636 -1.529 RESID 42 (T): CB 68.306 68.306 69.288 -0.982 RESID 42 (T): H 7.469 7.469 8.006 -0.537 RESID 43 (Y): N 118.565 118.565 119.317 -0.752 RESID 43 (Y): HA 4.204 4.204 4.332 -0.128 RESID 43 (Y): C 174.240 174.240 176.769 -2.529 RESID 43 (Y): CA 60.886 60.886 57.843 3.043 RESID 43 (Y): CB 38.165 38.165 38.232 -0.067 RESID 43 (Y): H 7.978 7.978 7.825 0.153 RESID 44 (F): N 120.980 120.980 116.354 4.626 RESID 44 (F): HA 4.920 4.920 4.831 0.089 RESID 44 (F): C 176.436 176.436 176.403 0.033 RESID 44 (F): CA 56.672 56.672 56.123 0.549 RESID 44 (F): CB 36.570 36.570 37.414 -0.844 RESID 44 (F): H 7.955 7.955 8.024 -0.069 RESID 45 (S): N 113.407 113.407 116.513 -3.106 RESID 45 (S): HA 4.373 4.373 4.285 0.088 RESID 45 (S): C 174.424 174.424 175.695 -1.271 RESID 45 (S): CA 61.037 61.037 61.458 -0.421 RESID 45 (S): CB 62.711 62.711 63.278 -0.567 RESID 45 (S): H 7.932 7.932 7.992 -0.060 RESID 46 (D): N 118.099 118.099 119.215 -1.116 RESID 46 (D): HA 4.572 4.572 4.577 -0.005 RESID 46 (D): C 174.866 174.866 175.819 -0.953 RESID 46 (D): CA 53.602 53.602 55.442 -1.840 RESID 46 (D): CB 38.992 38.992 41.417 -2.425 RESID 46 (D): H 9.889 9.889 8.657 1.232 RESID 47 (V): N 121.496 121.496 119.718 1.778 RESID 47 (V): HA 4.058 4.058 3.679 0.379 RESID 47 (V): C 174.676 174.676 175.957 -1.281 RESID 47 (V): CA 61.006 61.006 62.792 -1.786 RESID 47 (V): CB 32.110 32.110 31.497 0.613 RESID 47 (V): H 7.781 7.781 7.146 0.635 RESID 48 (K): N 126.100 126.100 126.445 -0.345 RESID 48 (K): HA 4.402 4.402 4.003 0.399 RESID 48 (K): C 175.564 175.564 176.684 -1.120 RESID 48 (K): CA 54.874 54.874 57.316 -2.442 RESID 48 (K): CB 30.189 30.189 32.673 -2.484 RESID 48 (K): H 8.245 8.245 8.176 0.069 RESID 49 (F): N 125.341 125.341 113.991 11.350 RESID 49 (F): HA 3.813 3.813 4.154 -0.341 RESID 49 (F): C 175.708 175.708 174.993 0.715 RESID 49 (F): CA 60.861 60.861 57.322 3.539 RESID 49 (F): CB 38.616 38.616 36.047 2.569 RESID 49 (F): H 8.626 8.626 7.752 0.874 RESID 50 (N): N 115.408 115.408 120.642 -5.234 RESID 50 (N): C 176.072 176.072 176.304 -0.232 RESID 50 (N): CA 51.730 51.730 52.999 -1.270 RESID 50 (N): H 7.030 7.030 8.170 -1.140 RESID 51 (R): N 122.706 122.706 125.741 -3.035 RESID 51 (R): CA 59.534 59.534 59.373 0.161 RESID 51 (R): H 7.790 7.790 8.887 -1.097 RESID 52 (C): N 117.340 117.340 116.912 0.428 RESID 52 (C): HA 4.108 4.108 3.997 0.111 RESID 52 (C): C 178.200 178.200 177.047 1.153 RESID 52 (C): CA 61.143 61.143 63.882 -2.739 RESID 52 (C): H 7.681 7.681 7.876 -0.195 RESID 53 (I): N 122.321 122.321 117.254 5.067 RESID 53 (I): HA 3.588 3.588 4.010 -0.422 RESID 53 (I): C 177.492 177.492 177.471 0.021 RESID 53 (I): CA 64.109 64.109 63.745 0.364 RESID 53 (I): CB 37.603 37.603 37.345 0.258 RESID 53 (I): H 8.035 8.035 7.382 0.653 RESID 54 (T): C 175.903 175.903 176.614 -0.711 RESID 54 (T): CA 67.308 67.308 67.222 0.085 RESID 55 (S): N 113.819 113.819 117.665 -3.846 RESID 55 (S): H 7.844 7.844 8.077 -0.233 RESID 56 (Q): C 179.792 179.792 177.041 2.751 RESID 57 (L): N 116.701 116.701 120.008 -3.307 RESID 57 (L): HA 4.519 4.519 2.762 1.757 RESID 57 (L): C 178.775 178.775 178.590 0.185 RESID 57 (L): CA 55.232 55.232 57.046 -1.814 RESID 57 (L): CB 37.131 37.131 41.661 -4.530 RESID 57 (L): H 8.267 8.267 7.331 0.936 RESID 58 (I): N 122.522 122.522 117.182 5.340 RESID 58 (I): HA 4.640 4.640 3.385 1.255 RESID 58 (I): C 177.380 177.380 177.342 0.038 RESID 58 (I): CA 62.163 62.163 64.639 -2.476 RESID 58 (I): CB 30.657 30.657 37.354 -6.697 RESID 58 (I): H 8.111 8.111 8.020 0.091 RESID 59 (K): N 121.002 121.002 121.220 -0.218 RESID 59 (K): C 177.600 177.600 178.765 -1.165 RESID 59 (K): CA 57.570 57.570 60.055 -2.485 RESID 59 (K): CB 39.101 39.101 32.213 6.888 RESID 59 (K): H 7.432 7.432 7.626 -0.194 RESID 60 (W): N 118.679 118.679 119.273 -0.594 RESID 60 (W): HA 3.739 3.739 4.367 -0.628 RESID 60 (W): C 178.246 178.246 179.177 -0.931 RESID 60 (W): CA 59.818 59.818 59.252 0.566 RESID 60 (W): CB 31.851 31.851 28.552 3.299 RESID 60 (W): H 7.565 7.565 7.779 -0.214 RESID 61 (F): N 118.005 118.005 117.622 0.383 RESID 61 (F): HA 3.882 3.882 3.638 0.244 RESID 61 (F): CA 60.054 60.054 59.915 0.139 RESID 61 (F): H 7.819 7.819 8.443 -0.624 RESID 62 (S): N 121.144 121.144 114.864 6.280 RESID 62 (S): C 177.840 177.840 176.434 1.406 RESID 62 (S): CA 55.892 55.892 61.478 -5.586 RESID 62 (S): H 8.878 8.878 8.345 0.533 RESID 63 (N): N 115.303 115.303 122.515 -7.212 RESID 63 (N): C 177.222 177.222 176.826 0.396 RESID 63 (N): CA 60.467 60.467 56.507 3.960 RESID 63 (N): H 8.001 8.001 8.156 -0.155 RESID 64 (F): N 112.571 112.571 121.052 -8.481 RESID 64 (F): CA 56.453 56.453 61.289 -4.836 RESID 64 (F): H 7.082 7.082 8.500 -1.418 RESID 65 (R): N 116.695 116.695 119.698 -3.003 RESID 65 (R): CA 59.590 59.590 59.235 0.355 RESID 65 (R): H 8.091 8.091 8.302 -0.211 RESID 66 (E): N 121.653 121.653 119.698 1.955 RESID 66 (E): HA 4.739 4.739 4.191 0.548 RESID 66 (E): C 174.621 174.621 179.295 -4.674 RESID 66 (E): CA 59.583 59.583 59.985 -0.402 RESID 66 (E): H 7.597 7.597 8.163 -0.566 RESID 67 (F): N 111.578 111.578 119.280 -7.702 RESID 67 (F): C 176.164 176.164 178.209 -2.045 RESID 67 (F): CA 61.156 61.156 60.460 0.696 RESID 67 (F): H 7.067 7.067 8.629 -1.562 RESID 68 (Y): N 119.370 119.370 120.702 -1.332 RESID 68 (Y): C 176.844 176.844 177.897 -1.053 RESID 68 (Y): CA 61.758 61.758 61.130 0.628 RESID 68 (Y): H 7.442 7.442 8.388 -0.946 RESID 69 (Y): N 116.047 116.047 120.912 -4.865 RESID 69 (Y): HA 4.086 4.086 4.088 -0.002 RESID 69 (Y): C 180.328 180.328 177.386 2.942 RESID 69 (Y): CA 61.528 61.528 62.096 -0.569 RESID 69 (Y): H 9.127 9.127 8.497 0.630 RESID 70 (I): N 124.738 124.738 117.922 6.816 RESID 70 (I): HA 3.828 3.828 3.707 0.121 RESID 70 (I): C 179.585 179.585 178.523 1.062 RESID 70 (I): CA 65.787 65.787 63.241 2.546 RESID 70 (I): CB 36.435 36.435 36.304 0.131 RESID 70 (I): H 8.631 8.631 8.583 0.048 RESID 71 (Q): N 117.940 117.940 119.944 -2.004 RESID 71 (Q): HA 3.826 3.826 3.641 0.185 RESID 71 (Q): C 178.192 178.192 177.922 0.270 RESID 71 (Q): CA 57.779 57.779 58.449 -0.670 RESID 71 (Q): H 7.738 7.738 7.867 -0.129 RESID 72 (M): N 117.353 117.353 117.547 -0.194 RESID 72 (M): HA 4.112 4.112 3.807 0.305 RESID 72 (M): C 177.203 177.203 178.101 -0.898 RESID 72 (M): CA 57.272 57.272 56.626 0.646 RESID 72 (M): H 7.844 7.844 7.510 0.334 RESID 73 (E): N 117.858 117.858 119.846 -1.988 RESID 73 (E): HA 3.572 3.572 3.906 -0.334 RESID 73 (E): C 177.344 177.344 178.622 -1.278 RESID 73 (E): CA 60.324 60.324 59.848 0.476 RESID 73 (E): H 7.503 7.503 7.885 -0.382 RESID 74 (K): N 118.716 118.716 119.635 -0.919 RESID 74 (K): HA 3.867 3.867 3.968 -0.101 RESID 74 (K): C 180.077 180.077 179.265 0.812 RESID 74 (K): CA 59.754 59.754 59.562 0.192 RESID 74 (K): H 7.912 7.912 7.550 0.362 RESID 75 (Y): N 117.309 117.309 118.878 -1.569 RESID 75 (Y): HA 4.085 4.085 4.400 -0.315 RESID 75 (Y): C 178.874 178.874 178.801 0.073 RESID 75 (Y): CA 63.306 63.306 58.440 4.866 RESID 75 (Y): H 8.421 8.421 7.869 0.552 RESID 76 (A): N 125.392 125.392 121.304 4.088 RESID 76 (A): HA 4.221 4.221 4.137 0.084 RESID 76 (A): C 178.850 178.850 179.276 -0.426 RESID 76 (A): CA 56.280 56.280 55.285 0.995 RESID 76 (A): CB 18.687 18.687 18.441 0.246 RESID 76 (A): H 8.553 8.553 8.518 0.035 RESID 77 (R): N 115.067 115.067 119.001 -3.934 RESID 77 (R): HA 3.935 3.935 3.914 0.021 RESID 77 (R): C 179.341 179.341 178.360 0.981 RESID 77 (R): CA 60.499 60.499 59.620 0.879 RESID 77 (R): H 8.471 8.471 8.208 0.263 RESID 78 (Q): N 120.107 120.107 119.167 0.940 RESID 78 (Q): HA 3.921 3.921 4.117 -0.196 RESID 78 (Q): C 177.289 177.289 178.127 -0.838 RESID 78 (Q): CA 58.619 58.619 58.870 -0.251 RESID 78 (Q): CB 27.752 27.752 28.703 -0.952 RESID 78 (Q): H 8.142 8.142 8.322 -0.180 RESID 79 (A): N 120.809 120.809 123.290 -2.481 RESID 79 (A): HA 4.308 4.308 4.072 0.236 RESID 79 (A): C 179.924 179.924 179.575 0.349 RESID 79 (A): CA 54.970 54.970 55.365 -0.395 RESID 79 (A): CB 17.064 17.064 18.654 -1.590 RESID 79 (A): H 7.811 7.811 8.021 -0.210 RESID 80 (I): N 118.524 118.524 118.357 0.167 RESID 80 (I): HA 3.894 3.894 3.621 0.273 RESID 80 (I): C 181.268 181.268 178.273 2.995 RESID 80 (I): CA 64.841 64.841 64.585 0.256 RESID 80 (I): CB 37.125 37.125 37.793 -0.668 RESID 80 (I): H 7.837 7.837 8.155 -0.318 RESID 81 (N): N 121.233 121.233 117.623 3.610 RESID 81 (N): HA 4.398 4.398 4.396 0.002 RESID 81 (N): C 176.546 176.546 177.036 -0.490 RESID 81 (N): CA 55.892 55.892 55.882 0.010 RESID 81 (N): CB 37.603 37.603 38.634 -1.031 RESID 81 (N): H 8.262 8.262 8.081 0.181 RESID 82 (D): N 119.240 119.240 117.488 1.752 RESID 82 (D): HA 4.666 4.666 4.664 0.002 RESID 82 (D): C 176.767 176.767 177.111 -0.344 RESID 82 (D): CA 54.771 54.771 54.417 0.354 RESID 82 (D): CB 40.121 40.121 41.616 -1.495 RESID 82 (D): H 8.316 8.316 8.070 0.246 RESID 83 (G): N 106.913 106.913 107.816 -0.903 RESID 83 (G): C 174.601 174.601 174.828 -0.227 RESID 83 (G): CA 45.214 45.214 45.108 0.106 RESID 83 (G): H 7.810 7.810 7.806 0.004 RESID 84 (V): N 122.981 122.981 120.211 2.770 RESID 84 (V): HA 3.850 3.850 4.023 -0.173 RESID 84 (V): C 177.265 177.265 176.998 0.267 RESID 84 (V): CA 64.270 64.270 63.535 0.735 RESID 84 (V): CB 30.471 30.471 31.825 -1.353 RESID 84 (V): H 8.157 8.157 7.952 0.205 RESID 85 (T): N 115.232 115.232 117.445 -2.213 RESID 85 (T): HA 4.716 4.716 4.408 0.308 RESID 85 (T): C 174.489 174.489 174.788 -0.299 RESID 85 (T): CA 61.618 61.618 62.506 -0.888 RESID 85 (T): CB 70.081 70.081 69.444 0.637 RESID 85 (T): H 8.890 8.890 8.193 0.697 RESID 86 (S): N 117.009 117.009 117.981 -0.972 RESID 86 (S): HA 5.046 5.046 4.622 0.424 RESID 86 (S): C 174.473 174.473 174.841 -0.368 RESID 86 (S): CA 55.922 55.922 57.205 -1.282 RESID 86 (S): CB 64.385 64.385 65.166 -0.781 RESID 86 (S): H 7.704 7.704 7.613 0.091 RESID 87 (T): N 118.634 118.634 118.196 0.438 RESID 87 (T): HA 4.065 4.065 3.874 0.191 RESID 87 (T): C 176.047 176.047 175.938 0.109 RESID 87 (T): CA 64.983 64.983 64.379 0.604 RESID 87 (T): CB 68.045 68.045 68.530 -0.485 RESID 87 (T): H 8.711 8.711 8.574 0.137 RESID 88 (E): N 117.889 117.889 119.726 -1.837 RESID 88 (E): HA 3.881 3.881 4.085 -0.204 RESID 88 (E): C 177.146 177.146 177.591 -0.445 RESID 88 (E): CA 57.814 57.814 58.221 -0.407 RESID 88 (E): CB 28.050 28.050 28.441 -0.391 RESID 88 (E): H 8.152 8.152 8.758 -0.606 RESID 89 (E): N 115.617 115.617 118.874 -3.257 RESID 89 (E): HA 4.149 4.149 4.224 -0.075 RESID 89 (E): C 176.192 176.192 176.958 -0.766 RESID 89 (E): CA 56.133 56.133 57.303 -1.170 RESID 89 (E): CB 29.415 29.415 30.323 -0.908 RESID 89 (E): H 7.311 7.311 7.593 -0.282 RESID 90 (L): N 120.870 120.870 117.569 3.301 RESID 90 (L): HA 4.439 4.439 4.507 -0.068 RESID 90 (L): C 175.267 175.267 177.202 -1.935 RESID 90 (L): CA 53.504 53.504 54.861 -1.357 RESID 90 (L): CB 40.479 40.479 41.943 -1.464 RESID 90 (L): H 7.311 7.311 7.628 -0.317 RESID 91 (S): N 118.376 118.376 116.521 1.855 RESID 91 (S): HA 4.747 4.747 4.584 0.163 RESID 91 (S): C 173.332 173.332 173.043 0.289 RESID 91 (S): CA 56.314 56.314 57.438 -1.124 RESID 91 (S): CB 64.615 64.615 61.484 3.131 RESID 91 (S): H 8.221 8.221 8.175 0.046 RESID 92 (I): N 122.247 122.247 120.526 1.721 RESID 92 (I): HA 4.537 4.537 4.403 0.134 RESID 92 (I): C 174.059 174.059 176.404 -2.345 RESID 92 (I): CA 59.881 59.881 58.094 1.787 RESID 92 (I): CB 37.820 37.820 41.131 -3.311 RESID 92 (I): H 8.570 8.570 7.539 1.031 RESID 93 (T): N 116.069 116.069 119.512 -3.443 RESID 93 (T): HA 4.580 4.580 4.164 0.416 RESID 93 (T): C 175.049 175.049 174.084 0.965 RESID 93 (T): CA 58.988 58.988 64.042 -5.054 RESID 93 (T): CB 71.362 71.362 67.475 3.887 RESID 93 (T): H 7.224 7.224 8.575 -1.351 RESID 94 (R): N 116.595 116.595 126.972 -10.377 RESID 94 (R): HA 3.077 3.077 4.605 -1.528 RESID 94 (R): C 175.076 175.076 174.437 0.639 RESID 94 (R): CA 57.119 57.119 53.970 3.149 RESID 94 (R): CB 27.838 27.838 31.829 -3.991 RESID 94 (R): H 8.596 8.596 7.973 0.623 RESID 95 (D): N 113.735 113.735 126.106 -12.371 RESID 95 (D): HA 4.765 4.765 4.102 0.663 RESID 95 (D): C 175.876 175.876 176.991 -1.115 RESID 95 (D): CA 53.156 53.156 56.544 -3.388 RESID 95 (D): CB 41.166 41.166 41.453 -0.287 RESID 95 (D): H 7.607 7.607 8.676 -1.069 RESID 96 (C): N 116.012 116.012 123.068 -7.056 RESID 96 (C): C 174.361 174.361 176.513 -2.152 RESID 96 (C): CA 56.562 56.562 61.505 -4.943 RESID 96 (C): CB 29.416 29.416 26.270 3.146 RESID 96 (C): H 7.094 7.094 8.365 -1.271 RESID 97 (E): N 123.087 123.087 120.212 2.875 RESID 97 (E): C 178.748 178.748 179.137 -0.389 RESID 97 (E): CA 59.912 59.912 59.182 0.730 RESID 97 (E): CB 29.195 29.195 29.553 -0.358 RESID 97 (E): H 9.003 9.003 7.720 1.283 RESID 98 (L): N 120.942 120.942 120.450 0.492 RESID 98 (L): HA 3.614 3.614 4.213 -0.599 RESID 98 (L): C 177.796 177.796 178.692 -0.896 RESID 98 (L): CA 58.090 58.090 56.945 1.145 RESID 98 (L): CB 39.778 39.778 41.697 -1.919 RESID 98 (L): H 8.656 8.656 8.062 0.594 RESID 99 (Y): N 118.313 118.313 118.684 -0.371 RESID 99 (Y): C 177.077 177.077 178.167 -1.090 RESID 99 (Y): CA 62.622 62.622 61.786 0.836 RESID 99 (Y): CB 38.742 38.742 37.651 1.091 RESID 99 (Y): H 7.522 7.522 8.089 -0.567 RESID 100 (R): N 118.101 118.101 120.114 -2.013 RESID 100 (R): C 178.616 178.616 178.490 0.126 RESID 100 (R): CA 59.915 59.915 59.393 0.522 RESID 100 (R): CB 29.100 29.100 30.237 -1.137 RESID 100 (R): H 8.243 8.243 8.586 -0.343 RESID 101 (A): N 120.972 120.972 123.261 -2.289 RESID 101 (A): HA 4.145 4.145 4.235 -0.090 RESID 101 (A): C 181.359 181.359 179.812 1.547 RESID 101 (A): CA 55.057 55.057 55.353 -0.296 RESID 101 (A): CB 17.543 17.543 18.582 -1.039 RESID 101 (A): H 8.352 8.352 8.019 0.333 RESID 102 (L): N 115.683 115.683 117.781 -2.098 RESID 102 (L): HA 4.333 4.333 4.335 -0.002 RESID 102 (L): C 178.583 178.583 179.526 -0.943 RESID 102 (L): CA 57.634 57.634 57.790 -0.156 RESID 102 (L): CB 41.716 41.716 41.492 0.223 RESID 102 (L): H 7.960 7.960 8.275 -0.315 RESID 103 (N): N 118.957 118.957 119.842 -0.885 RESID 103 (N): C 177.470 177.470 177.968 -0.498 RESID 103 (N): CA 56.974 56.974 56.044 0.930 RESID 103 (N): CB 38.140 38.140 38.557 -0.417 RESID 103 (N): H 9.301 9.301 8.388 0.913 RESID 104 (M): N 113.763 113.763 119.428 -5.665 RESID 104 (M): CA 57.362 57.362 57.687 -0.325 RESID 104 (M): CB 31.895 31.895 32.531 -0.635 RESID 104 (M): H 8.332 8.332 8.228 0.104 RESID 105 (H): N 116.024 116.024 116.038 -0.014 RESID 105 (H): HA 3.764 3.764 4.300 -0.536 RESID 105 (H): C 176.939 176.939 176.801 0.138 RESID 105 (H): CA 59.069 59.069 58.915 0.154 RESID 105 (H): H 7.156 7.156 8.354 -1.198 RESID 106 (Y): N 113.161 113.161 116.382 -3.221 RESID 106 (Y): C 173.767 173.767 175.803 -2.036 RESID 106 (Y): CA 58.488 58.488 59.795 -1.307 RESID 106 (Y): CB 38.225 38.225 40.286 -2.062 RESID 106 (Y): H 7.204 7.204 8.202 -0.998 RESID 107 (N): N 118.875 118.875 114.980 3.895 RESID 107 (N): HA 3.922 3.922 4.874 -0.952 RESID 107 (N): C 175.815 175.815 173.506 2.309 RESID 107 (N): CA 51.233 51.233 53.000 -1.767 RESID 107 (N): CB 38.142 38.142 40.764 -2.622 RESID 107 (N): H 8.127 8.127 8.229 -0.102 RESID 108 (K): N 122.850 122.850 123.339 -0.489 RESID 108 (K): HA 3.954 3.954 4.624 -0.670 RESID 108 (K): C 177.586 177.586 176.846 0.740 RESID 108 (K): CA 59.749 59.749 55.081 4.668 RESID 108 (K): CB 31.498 31.498 30.476 1.022 RESID 108 (K): H 7.772 7.772 8.569 -0.797 RESID 109 (A): N 118.054 118.054 125.204 -7.150 RESID 109 (A): HA 4.137 4.137 3.862 0.275 RESID 109 (A): C 177.889 177.889 176.922 0.967 RESID 109 (A): CA 52.299 52.299 53.508 -1.209 RESID 109 (A): CB 17.787 17.787 17.422 0.365 RESID 109 (A): H 8.307 8.307 8.675 -0.368 RESID 110 (N): N 115.542 115.542 114.329 1.213 RESID 110 (N): HA 4.480 4.480 4.645 -0.165 RESID 110 (N): C 174.277 174.277 174.568 -0.291 RESID 110 (N): CA 53.504 53.504 52.806 0.698 RESID 110 (N): CB 37.283 37.283 38.223 -0.940 RESID 110 (N): H 8.353 8.353 8.286 0.067 RESID 111 (D): N 114.692 114.692 122.124 -7.432 RESID 111 (D): HA 4.485 4.485 4.500 -0.015 RESID 111 (D): C 174.868 174.868 175.165 -0.297 RESID 111 (D): CA 53.227 53.227 54.005 -0.778 RESID 111 (D): CB 39.228 39.228 38.777 0.451 RESID 111 (D): H 8.297 8.297 8.162 0.135 RESID 112 (F): N 120.927 120.927 118.960 1.967 RESID 112 (F): HA 4.752 4.752 3.939 0.813 RESID 112 (F): C 174.633 174.633 175.543 -0.910 RESID 112 (F): CA 56.346 56.346 59.636 -3.291 RESID 112 (F): H 7.784 7.784 7.708 0.076 RESID 113 (E): N 128.111 128.111 116.103 12.008 RESID 113 (E): HA 4.011 4.011 4.081 -0.070 RESID 113 (E): C 173.502 173.502 175.948 -2.446 RESID 113 (E): CA 55.100 55.100 56.919 -1.819 RESID 113 (E): H 7.752 7.752 8.143 -0.391 RESID 114 (V): N 129.326 129.326 112.490 16.836 RESID 114 (V): HA 3.241 3.241 3.397 -0.156 RESID 114 (V): CA 60.838 60.838 62.399 -1.561 RESID 114 (V): CB 32.609 32.609 29.781 2.828 RESID 114 (V): H 8.008 8.008 7.595 0.413 RESID 115 (P): HA 4.429 4.429 4.556 -0.127 RESID 115 (P): C 177.421 177.421 178.008 -0.587 RESID 115 (P): CA 61.882 61.882 62.859 -0.977 RESID 115 (P): CB 30.974 30.974 32.895 -1.921 RESID 116 (E): N 123.936 123.936 121.904 2.032 RESID 116 (E): C 179.034 179.034 178.631 0.403 RESID 116 (E): CA 58.913 58.913 60.045 -1.132 RESID 116 (E): CB 28.378 28.378 29.675 -1.297 RESID 116 (E): H 8.757 8.757 8.807 -0.050 RESID 117 (R): N 116.943 116.943 118.294 -1.351 RESID 117 (R): C 177.570 177.570 178.208 -0.638 RESID 117 (R): CA 57.033 57.033 59.150 -2.117 RESID 117 (R): CB 28.172 28.172 29.621 -1.449 RESID 117 (R): H 8.733 8.733 8.444 0.289 RESID 118 (F): N 117.528 117.528 117.318 0.210 RESID 118 (F): HA 4.137 4.137 4.476 -0.339 RESID 118 (F): C 176.992 176.992 178.021 -1.029 RESID 118 (F): CA 61.627 61.627 61.378 0.249 RESID 118 (F): CB 37.386 37.386 39.055 -1.669 RESID 118 (F): H 7.606 7.606 8.119 -0.513 RESID 119 (L): N 118.483 118.483 119.758 -1.275 RESID 119 (L): HA 3.684 3.684 4.194 -0.510 RESID 119 (L): C 178.802 178.802 179.079 -0.277 RESID 119 (L): CA 59.875 59.875 56.818 3.057 RESID 119 (L): CB 39.453 39.453 40.365 -0.912 RESID 119 (L): H 7.248 7.248 7.647 -0.399 RESID 120 (E): N 117.870 117.870 120.975 -3.105 RESID 120 (E): C 179.932 179.932 179.040 0.892 RESID 120 (E): CA 59.150 59.150 58.869 0.281 RESID 120 (E): CB 28.878 28.878 29.250 -0.371 RESID 120 (E): H 7.423 7.423 8.260 -0.837 RESID 121 (V): N 120.777 120.777 120.491 0.286 RESID 121 (V): HA 3.545 3.545 3.498 0.047 RESID 121 (V): C 179.302 179.302 177.663 1.639 RESID 121 (V): CA 66.875 66.875 66.681 0.193 RESID 121 (V): CB 30.823 30.823 31.035 -0.212 RESID 121 (V): H 8.313 8.313 7.928 0.385 RESID 122 (A): N 127.029 127.029 121.695 5.334 RESID 122 (A): HA 4.251 4.251 4.104 0.147 RESID 122 (A): C 178.366 178.366 179.770 -1.404 RESID 122 (A): CA 54.748 54.748 55.210 -0.462 RESID 122 (A): CB 16.565 16.565 18.291 -1.726 RESID 122 (A): H 8.896 8.896 7.890 1.006 RESID 123 (Q): N 119.887 119.887 119.250 0.637 RESID 123 (Q): C 177.908 177.908 178.503 -0.595 RESID 123 (Q): CA 60.671 60.671 58.857 1.814 RESID 123 (Q): H 8.349 8.349 7.664 0.685 RESID 124 (I): N 120.632 120.632 118.450 2.182 RESID 124 (I): HA 3.651 3.651 3.794 -0.143 RESID 124 (I): C 178.703 178.703 178.341 0.362 RESID 124 (I): CA 65.945 65.945 64.909 1.036 RESID 124 (I): H 8.204 8.204 8.127 0.077 RESID 125 (T): N 115.084 115.084 116.274 -1.190 RESID 125 (T): C 175.568 175.568 176.652 -1.084 RESID 125 (T): CA 67.872 67.872 66.884 0.988 RESID 125 (T): H 8.399 8.399 8.433 -0.034 RESID 126 (L): N 125.011 125.011 122.286 2.725 RESID 126 (L): HA 4.085 4.085 4.378 -0.293 RESID 126 (L): C 178.559 178.559 178.240 0.319 RESID 126 (L): CA 58.843 58.843 57.678 1.165 RESID 126 (L): CB 41.421 41.421 41.833 -0.412 RESID 126 (L): H 8.728 8.728 8.119 0.609 RESID 127 (R): N 117.076 117.076 120.094 -3.018 RESID 127 (R): HA 3.929 3.929 3.972 -0.043 RESID 127 (R): C 177.984 177.984 178.630 -0.646 RESID 127 (R): CA 60.685 60.685 60.018 0.667 RESID 127 (R): CB 28.079 28.079 30.043 -1.964 RESID 127 (R): H 8.213 8.213 8.359 -0.146 RESID 128 (E): N 118.617 118.617 118.758 -0.141 RESID 128 (E): HA 4.147 4.147 4.191 -0.044 RESID 128 (E): C 181.150 181.150 179.332 1.818 RESID 128 (E): CA 59.508 59.508 58.792 0.716 RESID 128 (E): H 8.478 8.478 8.001 0.477 RESID 129 (F): N 119.267 119.267 120.964 -1.697 RESID 129 (F): HA 4.104 4.104 4.314 -0.210 RESID 129 (F): C 177.170 177.170 177.588 -0.418 RESID 129 (F): CA 63.694 63.694 62.312 1.382 RESID 129 (F): H 8.570 8.570 8.504 0.066 RESID 130 (F): N 118.739 118.739 119.865 -1.126 RESID 130 (F): HA 3.884 3.884 4.038 -0.154 RESID 130 (F): C 175.860 175.860 177.157 -1.297 RESID 130 (F): CA 62.819 62.819 62.017 0.802 RESID 130 (F): H 8.740 8.740 8.770 -0.030 RESID 131 (N): N 116.028 116.028 118.039 -2.011 RESID 131 (N): HA 4.373 4.373 4.340 0.033 RESID 131 (N): C 178.228 178.228 177.592 0.636 RESID 131 (N): CA 55.150 55.150 56.283 -1.133 RESID 131 (N): H 8.864 8.864 8.496 0.368 RESID 132 (A): N 120.922 120.922 122.783 -1.861 RESID 132 (A): HA 4.020 4.020 4.079 -0.059 RESID 132 (A): C 178.515 178.515 179.814 -1.299 RESID 132 (A): CA 54.924 54.924 55.100 -0.176 RESID 132 (A): CB 18.441 18.441 18.596 -0.155 RESID 132 (A): H 7.745 7.745 7.741 0.004 RESID 133 (I): N 118.200 118.200 119.552 -1.352 RESID 133 (I): HA 3.235 3.235 3.964 -0.729 RESID 133 (I): C 180.606 180.606 178.373 2.233 RESID 133 (I): CA 65.215 65.215 64.402 0.813 RESID 133 (I): CB 38.291 38.291 37.669 0.622 RESID 133 (I): H 7.999 7.999 7.949 0.050 RESID 134 (I): N 122.564 122.564 120.132 2.432 RESID 134 (I): HA 3.788 3.788 3.588 0.200 RESID 134 (I): C 177.215 177.215 176.838 0.377 RESID 134 (I): CA 63.584 63.584 63.811 -0.227 RESID 134 (I): CB 35.636 35.636 37.568 -1.932 RESID 134 (I): H 8.670 8.670 7.940 0.730 RESID 135 (A): N 119.989 119.989 119.855 0.134 RESID 135 (A): HA 4.357 4.357 4.286 0.071 RESID 135 (A): C 177.786 177.786 177.818 -0.032 RESID 135 (A): CA 51.521 51.521 52.280 -0.759 RESID 135 (A): CB 18.839 18.839 19.904 -1.065 RESID 135 (A): H 6.898 6.898 7.859 -0.961 RESID 136 (G): N 107.682 107.682 106.844 0.838 RESID 136 (G): C 176.324 176.324 175.194 1.130 RESID 136 (G): CA 45.469 45.469 44.941 0.528 RESID 136 (G): H 7.913 7.913 7.759 0.154 RESID 137 (K): N 117.213 117.213 120.182 -2.969 RESID 137 (K): HA 4.004 4.004 4.321 -0.317 RESID 137 (K): C 176.616 176.616 177.747 -1.131 RESID 137 (K): CA 57.499 57.499 56.746 0.753 RESID 137 (K): CB 30.927 30.927 32.816 -1.889 RESID 137 (K): H 8.312 8.312 8.184 0.128 RESID 138 (D): N 113.545 113.545 119.157 -5.612 RESID 138 (D): HA 3.061 3.061 3.170 -0.109 RESID 138 (D): C 174.698 174.698 176.375 -1.677 RESID 138 (D): CA 53.694 53.694 56.002 -2.308 RESID 138 (D): CB 36.008 36.008 39.543 -3.535 RESID 138 (D): H 8.465 8.465 7.712 0.753 RESID 139 (V): N 115.191 115.191 111.680 3.511 RESID 139 (V): HA 3.886 3.886 3.941 -0.055 RESID 139 (V): C 175.889 175.889 176.042 -0.153 RESID 139 (V): CA 62.793 62.793 62.356 0.437 RESID 139 (V): CB 30.662 30.662 31.768 -1.106 RESID 139 (V): H 6.610 6.610 7.203 -0.593 RESID 140 (D): N 123.363 123.363 122.013 1.350 RESID 140 (D): C 175.234 175.234 175.437 -0.203 RESID 140 (D): CA 50.221 50.221 51.266 -1.045 RESID 140 (D): CB 42.254 42.254 42.908 -0.654 RESID 140 (D): H 7.553 7.553 7.420 0.133 RESID 141 (P): HA 4.682 4.682 4.383 0.299 RESID 141 (P): C 178.678 178.678 178.151 0.527 RESID 141 (P): CA 64.532 64.532 65.108 -0.576 RESID 141 (P): CB 31.331 31.331 32.139 -0.808 RESID 142 (S): N 114.421 114.421 114.055 0.366 RESID 142 (S): HA 4.565 4.565 4.379 0.186 RESID 142 (S): C 176.524 176.524 176.110 0.414 RESID 142 (S): CA 58.711 58.711 61.262 -2.551 RESID 142 (S): CB 62.783 62.783 62.687 0.096 RESID 142 (S): H 8.703 8.703 8.299 0.404 RESID 143 (W): N 123.598 123.598 122.880 0.718 RESID 143 (W): HA 4.136 4.136 4.199 -0.063 RESID 143 (W): C 177.113 177.113 176.743 0.370 RESID 143 (W): CA 59.803 59.803 59.337 0.466 RESID 143 (W): CB 26.364 26.364 27.919 -1.555 RESID 143 (W): H 8.374 8.374 8.076 0.298 RESID 144 (K): N 119.293 119.293 119.155 0.138 RESID 144 (K): HA 2.719 2.719 3.033 -0.314 RESID 144 (K): C 177.243 177.243 178.213 -0.970 RESID 144 (K): CA 58.851 58.851 58.798 0.053 RESID 144 (K): CB 29.373 29.373 31.273 -1.900 RESID 144 (K): H 7.196 7.196 7.029 0.167 RESID 145 (K): N 116.440 116.440 120.873 -4.433 RESID 145 (K): HA 3.490 3.490 3.665 -0.175 RESID 145 (K): C 179.149 179.149 178.589 0.560 RESID 145 (K): CA 59.271 59.271 58.741 0.530 RESID 145 (K): CB 30.521 30.521 31.709 -1.188 RESID 145 (K): H 7.389 7.389 7.713 -0.324 RESID 146 (A): N 118.582 118.582 121.307 -2.725 RESID 146 (A): HA 3.932 3.932 4.009 -0.077 RESID 146 (A): C 179.968 179.968 179.760 0.208 RESID 146 (A): CA 54.241 54.241 54.907 -0.666 RESID 146 (A): CB 17.689 17.689 18.085 -0.396 RESID 146 (A): H 7.112 7.112 7.718 -0.606 RESID 147 (I): N 118.537 118.537 119.455 -0.918 RESID 147 (I): HA 3.642 3.642 3.503 0.139 RESID 147 (I): C 178.919 178.919 178.182 0.737 RESID 147 (I): CA 64.418 64.418 63.769 0.649 RESID 147 (I): CB 36.519 36.519 36.111 0.408 RESID 147 (I): H 6.734 6.734 7.621 -0.887 RESID 148 (Y): N 121.033 121.033 117.796 3.237 RESID 148 (Y): HA 4.489 4.489 4.181 0.308 RESID 148 (Y): C 178.348 178.348 178.517 -0.169 RESID 148 (Y): CA 57.389 57.389 59.548 -2.159 RESID 148 (Y): CB 35.280 35.280 37.006 -1.726 RESID 148 (Y): H 8.126 8.126 7.876 0.250 RESID 149 (K): N 114.484 114.484 120.402 -5.918 RESID 149 (K): C 178.051 178.051 178.600 -0.549 RESID 149 (K): CA 59.036 59.036 59.997 -0.961 RESID 149 (K): CB 31.575 31.575 32.478 -0.903 RESID 149 (K): H 7.364 7.364 7.965 -0.601 RESID 150 (V): N 117.812 117.812 116.745 1.067 RESID 150 (V): HA 3.770 3.770 3.739 0.031 RESID 150 (V): C 178.786 178.786 178.037 0.749 RESID 150 (V): CA 65.070 65.070 65.701 -0.631 RESID 150 (V): CB 29.515 29.515 31.524 -2.009 RESID 150 (V): H 7.254 7.254 7.880 -0.626 RESID 151 (I): N 117.884 117.884 115.975 1.909 RESID 151 (I): C 180.539 180.539 177.385 3.154 RESID 151 (I): CA 61.490 61.490 63.894 -2.404 RESID 151 (I): CB 33.994 33.994 37.511 -3.517 RESID 151 (I): H 8.154 8.154 7.925 0.229 RESID 152 (C): N 118.649 118.649 121.587 -2.938 RESID 152 (C): HA 4.153 4.153 4.482 -0.329 RESID 152 (C): C 174.888 174.888 176.849 -1.961 RESID 152 (C): CA 61.052 61.052 60.926 0.126 RESID 152 (C): CB 36.364 36.364 27.838 8.526 RESID 152 (C): H 8.711 8.711 8.241 0.470 RESID 153 (K): N 118.498 118.498 120.101 -1.603 RESID 153 (K): C 177.389 177.389 177.693 -0.304 RESID 153 (K): CA 56.243 56.243 58.594 -2.351 RESID 153 (K): CB 31.343 31.343 32.113 -0.770 RESID 153 (K): H 6.782 6.782 7.853 -1.071 RESID 154 (L): N 117.318 117.318 118.006 -0.688 RESID 154 (L): HA 4.576 4.576 4.222 0.354 RESID 154 (L): C 177.161 177.161 177.735 -0.574 RESID 154 (L): CA 53.782 53.782 56.699 -2.917 RESID 154 (L): CB 40.881 40.881 42.596 -1.715 RESID 154 (L): H 7.616 7.616 7.481 0.135 RESID 155 (D): N 121.564 121.564 117.905 3.659 RESID 155 (D): C 177.094 177.094 175.720 1.374 RESID 155 (D): CA 55.732 55.732 53.633 2.099 RESID 155 (D): CB 40.139 40.139 42.212 -2.073 RESID 155 (D): H 7.582 7.582 7.729 -0.147 RESID 156 (S): N 117.352 117.352 115.884 1.468 RESID 156 (S): HA 4.818 4.818 4.644 0.174 RESID 156 (S): C 173.409 173.409 174.622 -1.213 RESID 156 (S): CA 57.073 57.073 60.353 -3.280 RESID 156 (S): CB 65.150 65.150 63.971 1.179 RESID 156 (S): H 8.846 8.846 8.537 0.309 RESID 157 (E): N 120.688 120.688 118.718 1.970 RESID 157 (E): HA 4.038 4.038 4.620 -0.582 RESID 157 (E): C 176.332 176.332 174.826 1.506 RESID 157 (E): CA 56.464 56.464 54.703 1.761 RESID 157 (E): CB 29.206 29.206 32.057 -2.851 RESID 157 (E): H 8.356 8.356 7.720 0.636 RESID 158 (V): N 126.906 126.906 122.275 4.631 RESID 158 (V): HA 3.449 3.449 4.365 -0.916 RESID 158 (V): C 176.382 176.382 175.426 0.956 RESID 158 (V): CA 59.584 59.584 59.670 -0.086 RESID 158 (V): CB 31.160 31.160 31.130 0.030 RESID 158 (V): H 8.561 8.561 8.554 0.007 RESID 159 (P): HA 4.403 4.403 4.610 -0.207 RESID 159 (P): C 176.757 176.757 176.265 0.492 RESID 159 (P): CA 63.845 63.845 63.155 0.690 RESID 159 (P): CB 32.106 32.106 32.233 -0.127 RESID 160 (E): N 122.904 122.904 119.547 3.357 RESID 160 (E): HA 4.008 4.008 4.416 -0.408 RESID 160 (E): C 179.132 179.132 174.556 4.576 RESID 160 (E): CA 59.407 59.407 54.914 4.493 RESID 160 (E): CB 28.991 28.991 31.213 -2.223 RESID 160 (E): H 8.650 8.650 7.803 0.847 RESID 161 (I): N 119.782 119.782 125.913 -6.131 RESID 161 (I): HA 4.146 4.146 3.963 0.183 RESID 161 (I): C 176.176 176.176 175.321 0.855 RESID 161 (I): CA 62.034 62.034 60.330 1.704 RESID 161 (I): CB 37.113 37.113 39.033 -1.920 RESID 161 (I): H 8.448 8.448 8.487 -0.039 RESID 162 (F): N 117.594 117.594 127.294 -9.700 RESID 162 (F): C 176.115 176.115 177.473 -1.358 RESID 162 (F): CA 61.009 61.009 59.435 1.574 RESID 162 (F): CB 38.394 38.394 38.803 -0.409 RESID 162 (F): H 8.145 8.145 8.522 -0.377 RESID 163 (K): N 116.083 116.083 120.146 -4.063 RESID 163 (K): C 178.196 178.196 176.030 2.166 RESID 163 (K): CA 58.136 58.136 58.547 -0.411 RESID 163 (K): CB 31.694 31.694 32.744 -1.050 RESID 163 (K): H 8.232 8.232 8.055 0.177 RESID 164 (S): N 113.680 113.680 111.158 2.522 RESID 164 (S): CA 55.205 55.205 56.790 -1.585 RESID 164 (S): CB 63.265 63.265 64.994 -1.729 RESID 164 (S): H 7.708 7.708 7.583 0.125 RESID 165 (P): HA 4.580 4.580 4.122 0.458 RESID 165 (P): C 177.541 177.541 177.488 0.053 RESID 165 (P): CA 63.950 63.950 65.066 -1.116 RESID 165 (P): CB 30.686 30.686 32.047 -1.361 RESID 166 (N): N 116.304 116.304 115.898 0.406 RESID 166 (N): HA 5.029 5.029 4.704 0.325 RESID 166 (N): C 175.811 175.811 175.221 0.590 RESID 166 (N): CA 51.962 51.962 53.465 -1.503 RESID 166 (N): CB 37.915 37.915 38.128 -0.213 RESID 166 (N): H 8.216 8.216 8.770 -0.554 RESID 167 (C): N 116.078 116.078 118.907 -2.829 RESID 167 (C): HA 4.011 4.011 4.822 -0.811 RESID 167 (C): C 175.057 175.057 174.830 0.227 RESID 167 (C): CA 59.816 59.816 57.327 2.489 RESID 167 (C): CB 27.446 27.446 29.044 -1.598 RESID 167 (C): H 7.246 7.246 7.944 -0.698 RESID 168 (L): N 120.082 120.082 122.788 -2.706 RESID 168 (L): HA 3.880 3.880 4.142 -0.262 RESID 168 (L): C 178.541 178.541 177.870 0.671 RESID 168 (L): CA 57.734 57.734 58.000 -0.266 RESID 168 (L): CB 38.825 38.825 41.181 -2.356 RESID 168 (L): H 8.451 8.451 7.391 1.060 RESID 169 (Q): N 116.700 116.700 119.216 -2.516 RESID 169 (Q): HA 4.064 4.064 3.991 0.073 RESID 169 (Q): C 177.378 177.378 178.565 -1.187 RESID 169 (Q): CA 57.675 57.675 58.923 -1.248 RESID 169 (Q): CB 27.710 27.710 28.012 -0.302 RESID 169 (Q): H 7.665 7.665 8.568 -0.903 RESID 170 (E): N 116.701 116.701 117.594 -0.893 RESID 170 (E): HA 4.214 4.214 4.168 0.046 RESID 170 (E): C 177.730 177.730 177.719 0.011 RESID 170 (E): CA 56.899 56.899 57.985 -1.086 RESID 170 (E): H 7.405 7.405 7.645 -0.240 RESID 171 (L): N 118.021 118.021 117.471 0.550 RESID 171 (L): HA 4.209 4.209 4.312 -0.103 RESID 171 (L): C 177.005 177.005 177.221 -0.216 RESID 171 (L): CA 55.870 55.870 56.492 -0.622 RESID 171 (L): CB 43.680 43.680 42.398 1.282 RESID 171 (L): H 7.823 7.823 7.393 0.430 RESID 172 (L): N 117.580 117.580 119.853 -2.273 RESID 172 (L): HA 4.571 4.571 4.313 0.258 RESID 172 (L): C 176.411 176.411 175.957 0.454 RESID 172 (L): CA 53.972 53.972 54.467 -0.495 RESID 172 (L): CB 40.483 40.483 39.317 1.166 RESID 172 (L): H 7.306 7.306 7.413 -0.107 RESID 173 (H): N 123.310 123.310 119.572 3.738 RESID 173 (H): C 179.022 179.022 173.804 5.218 RESID 173 (H): CA 56.693 56.693 55.046 1.647 RESID 173 (H): CB 29.371 29.371 31.313 -1.942 RESID 173 (H): H 8.028 8.028 7.784 0.244 N HA C CA CB H RESID 13 (M): -2.007 ----- 0.875 1.310 2.752 0.076 RESID 14 (Q): -0.291 -0.261 1.300 0.610 -2.122 0.688 RESID 15 (E): 2.788 ----- 0.850 0.514 -2.603 0.173 RESID 16 (G): -2.273 ----- -0.815 -1.039 ----- -0.203 RESID 17 (L): -2.471 ----- 0.750 -1.242 -0.644 -0.017 RESID 18 (S): 8.823 ----- ----- -0.010 1.496 2.948 RESID 19 (P): ----- ----- -2.952 ----- ----- ----- RESID 20 (N): 4.184 ----- ----- ----- ----- -0.643 RESID 25 (A): ----- ----- ----- ----- -0.556 ----- RESID 26 (K): -0.955 ----- ----- -3.412 ----- -1.057 RESID 31 (Y): ----- 0.397 -2.329 2.115 ----- ----- RESID 32 (T): -0.041 -0.194 -3.596 -6.965 -0.196 0.660 RESID 33 (R): 6.644 ----- 1.487 0.637 -2.130 1.694 RESID 34 (Y): -6.631 ----- ----- -7.175 ----- -0.105 RESID 35 (P): ----- ----- 0.887 ----- ----- ----- RESID 36 (S): -0.430 ----- 2.897 3.642 ----- -0.132 RESID 37 (S): -0.654 ----- 1.156 0.193 5.785 -0.349 RESID 38 (N): -5.415 -0.127 0.537 -0.375 -1.048 0.569 RESID 39 (M): 1.493 0.649 1.199 0.793 0.006 0.471 RESID 40 (L): -1.105 0.014 0.311 0.152 -1.534 -0.099 RESID 41 (K): -0.895 -0.382 -0.069 -0.091 -1.371 -0.240 RESID 42 (T): -2.646 0.029 -0.389 -1.529 -0.982 -0.537 RESID 43 (Y): -0.752 -0.128 -2.529 3.043 -0.067 0.153 RESID 44 (F): 4.626 0.089 0.033 0.549 -0.844 -0.069 RESID 45 (S): -3.106 0.088 -1.271 -0.421 -0.567 -0.060 RESID 46 (D): -1.116 -0.005 -0.953 -1.840 -2.425 1.232 RESID 47 (V): 1.778 0.379 -1.281 -1.786 0.613 0.635 RESID 48 (K): -0.345 0.399 -1.120 -2.442 -2.484 0.069 RESID 49 (F): 11.350 -0.341 0.715 3.539 2.569 0.874 RESID 50 (N): -5.234 ----- -0.232 -1.270 ----- -1.140 RESID 51 (R): -3.035 ----- ----- 0.161 ----- -1.097 RESID 52 (C): 0.428 0.111 1.153 -2.739 ----- -0.195 RESID 53 (I): 5.067 -0.422 0.021 0.364 0.258 0.653 RESID 54 (T): ----- ----- -0.711 0.085 ----- ----- RESID 55 (S): -3.846 ----- ----- ----- ----- -0.233 RESID 56 (Q): ----- ----- 2.751 ----- ----- ----- RESID 57 (L): -3.307 1.757 0.185 -1.814 -4.530 0.936 RESID 58 (I): 5.340 1.255 0.038 -2.476 -6.697 0.091 RESID 59 (K): -0.218 ----- -1.165 -2.485 6.888 -0.194 RESID 60 (W): -0.594 -0.628 -0.931 0.566 3.299 -0.214 RESID 61 (F): 0.383 0.244 ----- 0.139 ----- -0.624 RESID 62 (S): 6.280 ----- 1.406 -5.586 ----- 0.533 RESID 63 (N): -7.212 ----- 0.396 3.960 ----- -0.155 RESID 64 (F): -8.481 ----- ----- -4.836 ----- -1.418 RESID 65 (R): -3.003 ----- ----- 0.355 ----- -0.211 RESID 66 (E): 1.955 0.548 -4.674 -0.402 ----- -0.566 RESID 67 (F): -7.702 ----- -2.045 0.696 ----- -1.562 RESID 68 (Y): -1.332 ----- -1.053 0.628 ----- -0.946 RESID 69 (Y): -4.865 -0.002 2.942 -0.569 ----- 0.630 RESID 70 (I): 6.816 0.121 1.062 2.546 0.131 0.048 RESID 71 (Q): -2.004 0.185 0.270 -0.670 ----- -0.129 RESID 72 (M): -0.194 0.305 -0.898 0.646 ----- 0.334 RESID 73 (E): -1.988 -0.334 -1.278 0.476 ----- -0.382 RESID 74 (K): -0.919 -0.101 0.812 0.192 ----- 0.362 RESID 75 (Y): -1.569 -0.315 0.073 4.866 ----- 0.552 RESID 76 (A): 4.088 0.084 -0.426 0.995 0.246 0.035 RESID 77 (R): -3.934 0.021 0.981 0.879 ----- 0.263 RESID 78 (Q): 0.940 -0.196 -0.838 -0.251 -0.952 -0.180 RESID 79 (A): -2.481 0.236 0.349 -0.395 -1.590 -0.210 RESID 80 (I): 0.167 0.273 2.995 0.256 -0.668 -0.318 RESID 81 (N): 3.610 0.002 -0.490 0.010 -1.031 0.181 RESID 82 (D): 1.752 0.002 -0.344 0.354 -1.495 0.246 RESID 83 (G): -0.903 ----- -0.227 0.106 ----- 0.004 RESID 84 (V): 2.770 -0.173 0.267 0.735 -1.353 0.205 RESID 85 (T): -2.213 0.308 -0.299 -0.888 0.637 0.697 RESID 86 (S): -0.972 0.424 -0.368 -1.282 -0.781 0.091 RESID 87 (T): 0.438 0.191 0.109 0.604 -0.485 0.137 RESID 88 (E): -1.837 -0.204 -0.445 -0.407 -0.391 -0.606 RESID 89 (E): -3.257 -0.075 -0.766 -1.170 -0.908 -0.282 RESID 90 (L): 3.301 -0.068 -1.935 -1.357 -1.464 -0.317 RESID 91 (S): 1.855 0.163 0.289 -1.124 3.131 0.046 RESID 92 (I): 1.721 0.134 -2.345 1.787 -3.311 1.031 RESID 93 (T): -3.443 0.416 0.965 -5.054 3.887 -1.351 RESID 94 (R): -10.377 -1.528 0.639 3.149 -3.991 0.623 RESID 95 (D): -12.371 0.663 -1.115 -3.388 -0.287 -1.069 RESID 96 (C): -7.056 ----- -2.152 -4.943 3.146 -1.271 RESID 97 (E): 2.875 ----- -0.389 0.730 -0.358 1.283 RESID 98 (L): 0.492 -0.599 -0.896 1.145 -1.919 0.594 RESID 99 (Y): -0.371 ----- -1.090 0.836 1.091 -0.567 RESID 100 (R): -2.013 ----- 0.126 0.522 -1.137 -0.343 RESID 101 (A): -2.289 -0.090 1.547 -0.296 -1.039 0.333 RESID 102 (L): -2.098 -0.002 -0.943 -0.156 0.223 -0.315 RESID 103 (N): -0.885 ----- -0.498 0.930 -0.417 0.913 RESID 104 (M): -5.665 ----- ----- -0.325 -0.635 0.104 RESID 105 (H): -0.014 -0.536 0.138 0.154 ----- -1.198 RESID 106 (Y): -3.221 ----- -2.036 -1.307 -2.062 -0.998 RESID 107 (N): 3.895 -0.952 2.309 -1.767 -2.622 -0.102 RESID 108 (K): -0.489 -0.670 0.740 4.668 1.022 -0.797 RESID 109 (A): -7.150 0.275 0.967 -1.209 0.365 -0.368 RESID 110 (N): 1.213 -0.165 -0.291 0.698 -0.940 0.067 RESID 111 (D): -7.432 -0.015 -0.297 -0.778 0.451 0.135 RESID 112 (F): 1.967 0.813 -0.910 -3.291 ----- 0.076 RESID 113 (E): 12.008 -0.070 -2.446 -1.819 ----- -0.391 RESID 114 (V): 16.836 -0.156 ----- -1.561 2.828 0.413 RESID 115 (P): ----- -0.127 -0.587 -0.977 -1.921 ----- RESID 116 (E): 2.032 ----- 0.403 -1.132 -1.297 -0.050 RESID 117 (R): -1.351 ----- -0.638 -2.117 -1.449 0.289 RESID 118 (F): 0.210 -0.339 -1.029 0.249 -1.669 -0.513 RESID 119 (L): -1.275 -0.510 -0.277 3.057 -0.912 -0.399 RESID 120 (E): -3.105 ----- 0.892 0.281 -0.371 -0.837 RESID 121 (V): 0.286 0.047 1.639 0.193 -0.212 0.385 RESID 122 (A): 5.334 0.147 -1.404 -0.462 -1.726 1.006 RESID 123 (Q): 0.637 ----- -0.595 1.814 ----- 0.685 RESID 124 (I): 2.182 -0.143 0.362 1.036 ----- 0.077 RESID 125 (T): -1.190 ----- -1.084 0.988 ----- -0.034 RESID 126 (L): 2.725 -0.293 0.319 1.165 -0.412 0.609 RESID 127 (R): -3.018 -0.043 -0.646 0.667 -1.964 -0.146 RESID 128 (E): -0.141 -0.044 1.818 0.716 ----- 0.477 RESID 129 (F): -1.697 -0.210 -0.418 1.382 ----- 0.066 RESID 130 (F): -1.126 -0.154 -1.297 0.802 ----- -0.030 RESID 131 (N): -2.011 0.033 0.636 -1.133 ----- 0.368 RESID 132 (A): -1.861 -0.059 -1.299 -0.176 -0.155 0.004 RESID 133 (I): -1.352 -0.729 2.233 0.813 0.622 0.050 RESID 134 (I): 2.432 0.200 0.377 -0.227 -1.932 0.730 RESID 135 (A): 0.134 0.071 -0.032 -0.759 -1.065 -0.961 RESID 136 (G): 0.838 ----- 1.130 0.528 ----- 0.154 RESID 137 (K): -2.969 -0.317 -1.131 0.753 -1.889 0.128 RESID 138 (D): -5.612 -0.109 -1.677 -2.308 -3.535 0.753 RESID 139 (V): 3.511 -0.055 -0.153 0.437 -1.106 -0.593 RESID 140 (D): 1.350 ----- -0.203 -1.045 -0.654 0.133 RESID 141 (P): ----- 0.299 0.527 -0.576 -0.808 ----- RESID 142 (S): 0.366 0.186 0.414 -2.551 0.096 0.404 RESID 143 (W): 0.718 -0.063 0.370 0.466 -1.555 0.298 RESID 144 (K): 0.138 -0.314 -0.970 0.053 -1.900 0.167 RESID 145 (K): -4.433 -0.175 0.560 0.530 -1.188 -0.324 RESID 146 (A): -2.725 -0.077 0.208 -0.666 -0.396 -0.606 RESID 147 (I): -0.918 0.139 0.737 0.649 0.408 -0.887 RESID 148 (Y): 3.237 0.308 -0.169 -2.159 -1.726 0.250 RESID 149 (K): -5.918 ----- -0.549 -0.961 -0.903 -0.601 RESID 150 (V): 1.067 0.031 0.749 -0.631 -2.009 -0.626 RESID 151 (I): 1.909 ----- 3.154 -2.404 -3.517 0.229 RESID 152 (C): -2.938 -0.329 -1.961 0.126 8.526 0.470 RESID 153 (K): -1.603 ----- -0.304 -2.351 -0.770 -1.071 RESID 154 (L): -0.688 0.354 -0.574 -2.917 -1.715 0.135 RESID 155 (D): 3.659 ----- 1.374 2.099 -2.073 -0.147 RESID 156 (S): 1.468 0.174 -1.213 -3.280 1.179 0.309 RESID 157 (E): 1.970 -0.582 1.506 1.761 -2.851 0.636 RESID 158 (V): 4.631 -0.916 0.956 -0.086 0.030 0.007 RESID 159 (P): ----- -0.207 0.492 0.690 -0.127 ----- RESID 160 (E): 3.357 -0.408 4.576 4.493 -2.223 0.847 RESID 161 (I): -6.131 0.183 0.855 1.704 -1.920 -0.039 RESID 162 (F): -9.700 ----- -1.358 1.574 -0.409 -0.377 RESID 163 (K): -4.063 ----- 2.166 -0.411 -1.050 0.177 RESID 164 (S): 2.522 ----- ----- -1.585 -1.729 0.125 RESID 165 (P): ----- 0.458 0.053 -1.116 -1.361 ----- RESID 166 (N): 0.406 0.325 0.590 -1.503 -0.213 -0.554 RESID 167 (C): -2.829 -0.811 0.227 2.489 -1.598 -0.698 RESID 168 (L): -2.706 -0.262 0.671 -0.266 -2.356 1.060 RESID 169 (Q): -2.516 0.073 -1.187 -1.248 -0.302 -0.903 RESID 170 (E): -0.893 0.046 0.011 -1.086 ----- -0.240 RESID 171 (L): 0.550 -0.103 -0.216 -0.622 1.282 0.430 RESID 172 (L): -2.273 0.258 0.454 -0.495 1.166 -0.107 RESID 173 (H): 3.738 ----- 5.218 1.647 -1.942 0.244 DATA CS_STAT_INFO N RMS: 4.062 ppm Count: 144 Average Difference: 0.449 +/- 4.052 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 104 Average Difference: 0.021 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.398 ppm Count: 141 Average Difference: -0.001 +/- 1.403 ppm DATA CS_STAT_INFO CA RMS: 1.962 ppm Count: 148 Average Difference: 0.242 +/- 1.954 ppm DATA CS_STAT_INFO CB RMS: 2.122 ppm Count: 112 Average Difference: 0.583 +/- 2.049 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 144 Average Difference: -0.001 +/- 0.640 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 125.832 -0.665 RESID 12 (A): C 177.566 177.566 176.567 0.999 RESID 12 (A): CA 52.067 52.067 51.828 0.239 RESID 12 (A): CB 18.456 18.456 18.466 -0.010 RESID 12 (A): H 8.311 8.311 7.801 0.510 RESID 13 (M): N 119.278 119.278 121.391 -2.113 RESID 13 (M): C 176.325 176.325 176.128 0.197 RESID 13 (M): CA 54.992 54.992 53.914 1.078 RESID 13 (M): CB 32.308 32.308 33.559 -1.250 RESID 13 (M): H 8.269 8.269 7.811 0.458 RESID 14 (Q): N 120.869 120.869 124.038 -3.169 RESID 14 (Q): HA 4.399 4.399 4.379 0.020 RESID 14 (Q): C 175.644 175.644 175.127 0.517 RESID 14 (Q): CA 55.139 55.139 56.017 -0.878 RESID 14 (Q): CB 29.051 29.051 27.007 2.044 RESID 14 (Q): H 8.501 8.501 8.859 -0.358 RESID 15 (E): N 122.042 122.042 122.797 -0.755 RESID 15 (E): C 176.242 176.242 177.140 -0.898 RESID 15 (E): CA 56.064 56.064 56.216 -0.152 RESID 15 (E): CB 29.302 29.302 29.913 -0.611 RESID 15 (E): H 8.547 8.547 8.075 0.472 RESID 16 (G): N 108.821 108.821 107.979 0.842 RESID 16 (G): C 172.949 172.949 174.921 -1.972 RESID 16 (G): CA 44.227 44.227 44.838 -0.611 RESID 16 (G): H 8.100 8.100 8.295 -0.195 RESID 17 (L): N 120.315 120.315 123.611 -3.296 RESID 17 (L): C 177.334 177.334 176.968 0.366 RESID 17 (L): CA 53.544 53.544 56.732 -3.188 RESID 17 (L): CB 42.140 42.140 42.376 -0.236 RESID 17 (L): H 8.222 8.222 8.828 -0.606 RESID 18 (S): N 126.547 126.547 109.179 17.368 RESID 18 (S): CA 56.851 56.851 56.860 -0.009 RESID 18 (S): CB 64.636 64.636 64.859 -0.223 RESID 18 (S): H 11.627 11.627 7.764 3.863 RESID 19 (P): C 175.118 175.118 178.224 -3.106 RESID 20 (N): N 121.372 121.372 114.660 6.712 RESID 20 (N): H 8.172 8.172 8.969 -0.797 RESID 25 (A): CB 18.020 18.020 18.622 -0.602 RESID 26 (K): N 118.490 118.490 118.239 0.251 RESID 26 (K): CA 56.146 56.146 59.146 -3.000 RESID 26 (K): H 6.794 6.794 7.894 -1.100 RESID 31 (Y): HA 4.398 4.398 4.309 0.089 RESID 31 (Y): C 173.714 173.714 173.861 -0.147 RESID 31 (Y): CA 59.757 59.757 59.458 0.299 RESID 32 (T): N 111.928 111.928 111.762 0.166 RESID 32 (T): HA 4.209 4.209 4.583 -0.374 RESID 32 (T): C 171.061 171.061 172.649 -1.588 RESID 32 (T): CA 56.905 56.905 62.257 -5.352 RESID 32 (T): CB 69.707 69.707 71.181 -1.474 RESID 32 (T): H 8.237 8.237 7.124 1.113 RESID 33 (R): N 124.856 124.856 123.461 1.395 RESID 33 (R): C 176.451 176.451 175.337 1.114 RESID 33 (R): CA 55.627 55.627 54.765 0.862 RESID 33 (R): CB 29.861 29.861 32.589 -2.728 RESID 33 (R): H 9.159 9.159 8.222 0.937 RESID 34 (Y): N 117.908 117.908 117.380 0.528 RESID 34 (Y): CA 55.320 55.320 59.251 -3.931 RESID 34 (Y): H 8.995 8.995 7.637 1.358 RESID 35 (P): C 177.280 177.280 177.691 -0.411 RESID 36 (S): N 116.410 116.410 120.340 -3.930 RESID 36 (S): C 178.938 178.938 176.360 2.578 RESID 36 (S): CA 64.815 64.815 62.380 2.435 RESID 36 (S): H 8.106 8.106 8.792 -0.686 RESID 37 (S): N 117.488 117.488 114.892 2.596 RESID 37 (S): C 177.698 177.698 176.332 1.366 RESID 37 (S): CA 61.357 61.357 61.307 0.050 RESID 37 (S): CB 68.118 68.118 62.527 5.591 RESID 37 (S): H 8.169 8.169 8.484 -0.315 RESID 38 (N): N 115.638 115.638 121.706 -6.068 RESID 38 (N): HA 4.259 4.259 4.373 -0.114 RESID 38 (N): C 177.868 177.868 177.523 0.345 RESID 38 (N): CA 55.907 55.907 55.506 0.401 RESID 38 (N): CB 37.230 37.230 38.139 -0.909 RESID 38 (N): H 8.284 8.284 7.631 0.653 RESID 39 (M): N 121.352 121.352 120.373 0.979 RESID 39 (M): HA 4.170 4.170 3.751 0.419 RESID 39 (M): C 179.068 179.068 178.085 0.983 RESID 39 (M): CA 58.751 58.751 57.969 0.782 RESID 39 (M): CB 31.850 31.850 31.834 0.016 RESID 39 (M): H 7.857 7.857 7.528 0.329 RESID 40 (L): N 118.936 118.936 120.483 -1.547 RESID 40 (L): HA 4.139 4.139 4.115 0.024 RESID 40 (L): C 178.700 178.700 178.599 0.101 RESID 40 (L): CA 58.455 58.455 58.656 -0.201 RESID 40 (L): CB 40.304 40.304 41.642 -1.338 RESID 40 (L): H 8.167 8.167 8.227 -0.060 RESID 41 (K): N 116.791 116.791 117.750 -0.959 RESID 41 (K): HA 3.475 3.475 4.328 -0.853 RESID 41 (K): C 178.793 178.793 178.902 -0.109 RESID 41 (K): CA 59.161 59.161 59.435 -0.274 RESID 41 (K): CB 30.992 30.992 32.315 -1.323 RESID 41 (K): H 7.632 7.632 8.031 -0.399 RESID 42 (T): N 112.819 112.819 115.196 -2.377 RESID 42 (T): HA 4.230 4.230 4.143 0.087 RESID 42 (T): C 176.142 176.142 175.997 0.145 RESID 42 (T): CA 65.107 65.107 66.281 -1.174 RESID 42 (T): CB 68.306 68.306 68.697 -0.391 RESID 42 (T): H 7.469 7.469 8.008 -0.539 RESID 43 (Y): N 118.565 118.565 118.098 0.467 RESID 43 (Y): HA 4.204 4.204 4.524 -0.320 RESID 43 (Y): C 174.240 174.240 176.975 -2.735 RESID 43 (Y): CA 60.886 60.886 57.484 3.402 RESID 43 (Y): CB 38.165 38.165 38.743 -0.578 RESID 43 (Y): H 7.978 7.978 7.702 0.276 RESID 44 (F): N 120.980 120.980 119.720 1.260 RESID 44 (F): HA 4.920 4.920 5.248 -0.328 RESID 44 (F): C 176.436 176.436 176.083 0.353 RESID 44 (F): CA 56.672 56.672 55.280 1.392 RESID 44 (F): CB 36.570 36.570 36.538 0.032 RESID 44 (F): H 7.955 7.955 8.280 -0.325 RESID 45 (S): N 113.407 113.407 116.789 -3.382 RESID 45 (S): HA 4.373 4.373 4.549 -0.176 RESID 45 (S): C 174.424 174.424 175.502 -1.078 RESID 45 (S): CA 61.037 61.037 59.719 1.318 RESID 45 (S): CB 62.711 62.711 63.919 -1.208 RESID 45 (S): H 7.932 7.932 8.002 -0.070 RESID 46 (D): N 118.099 118.099 120.610 -2.511 RESID 46 (D): HA 4.572 4.572 4.407 0.165 RESID 46 (D): C 174.866 174.866 175.835 -0.969 RESID 46 (D): CA 53.602 53.602 55.817 -2.215 RESID 46 (D): CB 38.992 38.992 40.504 -1.512 RESID 46 (D): H 9.889 9.889 8.692 1.197 RESID 47 (V): N 121.496 121.496 120.556 0.940 RESID 47 (V): HA 4.058 4.058 3.865 0.193 RESID 47 (V): C 174.676 174.676 174.970 -0.294 RESID 47 (V): CA 61.006 61.006 61.424 -0.418 RESID 47 (V): CB 32.110 32.110 31.240 0.870 RESID 47 (V): H 7.781 7.781 7.331 0.450 RESID 48 (K): N 126.100 126.100 126.835 -0.735 RESID 48 (K): HA 4.402 4.402 4.048 0.354 RESID 48 (K): C 175.564 175.564 175.891 -0.327 RESID 48 (K): CA 54.874 54.874 57.048 -2.175 RESID 48 (K): CB 30.189 30.189 32.703 -2.514 RESID 48 (K): H 8.245 8.245 8.304 -0.059 RESID 49 (F): N 125.341 125.341 113.864 11.477 RESID 49 (F): HA 3.813 3.813 4.286 -0.473 RESID 49 (F): C 175.708 175.708 174.818 0.890 RESID 49 (F): CA 60.861 60.861 57.902 2.959 RESID 49 (F): CB 38.616 38.616 37.817 0.799 RESID 49 (F): H 8.626 8.626 7.372 1.254 RESID 50 (N): N 115.408 115.408 119.686 -4.278 RESID 50 (N): C 176.072 176.072 175.703 0.369 RESID 50 (N): CA 51.730 51.730 51.061 0.669 RESID 50 (N): H 7.030 7.030 8.374 -1.344 RESID 51 (R): N 122.706 122.706 122.730 -0.024 RESID 51 (R): CA 59.534 59.534 59.496 0.038 RESID 51 (R): H 7.790 7.790 8.795 -1.005 RESID 52 (C): N 117.340 117.340 113.411 3.929 RESID 52 (C): HA 4.108 4.108 4.298 -0.190 RESID 52 (C): C 178.200 178.200 176.947 1.253 RESID 52 (C): CA 61.143 61.143 60.923 0.220 RESID 52 (C): H 7.681 7.681 8.350 -0.669 RESID 53 (I): N 122.321 122.321 117.030 5.291 RESID 53 (I): HA 3.588 3.588 3.866 -0.278 RESID 53 (I): C 177.492 177.492 176.827 0.665 RESID 53 (I): CA 64.109 64.109 63.147 0.962 RESID 53 (I): CB 37.603 37.603 37.225 0.378 RESID 53 (I): H 8.035 8.035 7.480 0.555 RESID 54 (T): C 175.903 175.903 176.768 -0.865 RESID 54 (T): CA 67.308 67.308 66.431 0.877 RESID 55 (S): N 113.819 113.819 118.908 -5.089 RESID 55 (S): H 7.844 7.844 8.050 -0.206 RESID 56 (Q): C 179.792 179.792 177.327 2.465 RESID 57 (L): N 116.701 116.701 119.954 -3.253 RESID 57 (L): HA 4.519 4.519 3.131 1.388 RESID 57 (L): C 178.775 178.775 178.356 0.419 RESID 57 (L): CA 55.232 55.232 57.201 -1.969 RESID 57 (L): CB 37.131 37.131 41.710 -4.579 RESID 57 (L): H 8.267 8.267 7.444 0.823 RESID 58 (I): N 122.522 122.522 118.163 4.359 RESID 58 (I): HA 4.640 4.640 3.462 1.178 RESID 58 (I): C 177.380 177.380 177.871 -0.491 RESID 58 (I): CA 62.163 62.163 64.843 -2.680 RESID 58 (I): CB 30.657 30.657 37.572 -6.915 RESID 58 (I): H 8.111 8.111 7.896 0.215 RESID 59 (K): N 121.002 121.002 121.002 0.000 RESID 59 (K): C 177.600 177.600 179.023 -1.423 RESID 59 (K): CA 57.570 57.570 59.428 -1.858 RESID 59 (K): CB 39.101 39.101 31.985 7.116 RESID 59 (K): H 7.432 7.432 7.662 -0.231 RESID 60 (W): N 118.679 118.679 120.414 -1.735 RESID 60 (W): HA 3.739 3.739 4.542 -0.803 RESID 60 (W): C 178.246 178.246 179.087 -0.841 RESID 60 (W): CA 59.818 59.818 59.306 0.512 RESID 60 (W): CB 31.851 31.851 28.476 3.375 RESID 60 (W): H 7.565 7.565 8.030 -0.465 RESID 61 (F): N 118.005 118.005 117.138 0.867 RESID 61 (F): HA 3.882 3.882 3.840 0.042 RESID 61 (F): CA 60.054 60.054 59.200 0.855 RESID 61 (F): H 7.819 7.819 8.515 -0.696 RESID 62 (S): N 121.144 121.144 116.182 4.962 RESID 62 (S): C 177.840 177.840 176.470 1.370 RESID 62 (S): CA 55.892 55.892 61.600 -5.708 RESID 62 (S): H 8.878 8.878 8.236 0.642 RESID 63 (N): N 115.303 115.303 120.451 -5.148 RESID 63 (N): C 177.222 177.222 177.464 -0.242 RESID 63 (N): CA 60.467 60.467 56.519 3.948 RESID 63 (N): H 8.001 8.001 8.096 -0.095 RESID 64 (F): N 112.571 112.571 121.026 -8.455 RESID 64 (F): CA 56.453 56.453 61.612 -5.159 RESID 64 (F): H 7.082 7.082 8.376 -1.294 RESID 65 (R): N 116.695 116.695 118.004 -1.309 RESID 65 (R): CA 59.590 59.590 59.922 -0.332 RESID 65 (R): H 8.091 8.091 8.295 -0.204 RESID 66 (E): N 121.653 121.653 119.861 1.792 RESID 66 (E): HA 4.739 4.739 4.387 0.352 RESID 66 (E): C 174.621 174.621 179.264 -4.643 RESID 66 (E): CA 59.583 59.583 59.143 0.440 RESID 66 (E): H 7.597 7.597 8.429 -0.832 RESID 67 (F): N 111.578 111.578 119.732 -8.154 RESID 67 (F): C 176.164 176.164 177.566 -1.402 RESID 67 (F): CA 61.156 61.156 58.658 2.498 RESID 67 (F): H 7.067 7.067 8.337 -1.270 RESID 68 (Y): N 119.370 119.370 123.455 -4.085 RESID 68 (Y): C 176.844 176.844 176.978 -0.134 RESID 68 (Y): CA 61.758 61.758 62.254 -0.496 RESID 68 (Y): H 7.442 7.442 8.254 -0.812 RESID 69 (Y): N 116.047 116.047 120.061 -4.014 RESID 69 (Y): HA 4.086 4.086 4.331 -0.245 RESID 69 (Y): C 180.328 180.328 177.867 2.461 RESID 69 (Y): CA 61.528 61.528 62.176 -0.648 RESID 69 (Y): H 9.127 9.127 8.250 0.877 RESID 70 (I): N 124.738 124.738 116.798 7.940 RESID 70 (I): HA 3.828 3.828 3.759 0.069 RESID 70 (I): C 179.585 179.585 178.114 1.471 RESID 70 (I): CA 65.787 65.787 63.056 2.731 RESID 70 (I): CB 36.435 36.435 36.372 0.063 RESID 70 (I): H 8.631 8.631 8.394 0.237 RESID 71 (Q): N 117.940 117.940 120.859 -2.919 RESID 71 (Q): HA 3.826 3.826 3.734 0.092 RESID 71 (Q): C 178.192 178.192 177.956 0.236 RESID 71 (Q): CA 57.779 57.779 59.098 -1.319 RESID 71 (Q): H 7.738 7.738 7.757 -0.019 RESID 72 (M): N 117.353 117.353 117.594 -0.241 RESID 72 (M): HA 4.112 4.112 3.818 0.294 RESID 72 (M): C 177.203 177.203 178.290 -1.087 RESID 72 (M): CA 57.272 57.272 57.104 0.168 RESID 72 (M): H 7.844 7.844 7.548 0.296 RESID 73 (E): N 117.858 117.858 120.488 -2.630 RESID 73 (E): HA 3.572 3.572 4.156 -0.584 RESID 73 (E): C 177.344 177.344 179.005 -1.661 RESID 73 (E): CA 60.324 60.324 60.085 0.239 RESID 73 (E): H 7.503 7.503 8.141 -0.638 RESID 74 (K): N 118.716 118.716 118.572 0.144 RESID 74 (K): HA 3.867 3.867 4.142 -0.275 RESID 74 (K): C 180.077 180.077 179.471 0.606 RESID 74 (K): CA 59.754 59.754 58.181 1.573 RESID 74 (K): H 7.912 7.912 7.842 0.070 RESID 75 (Y): N 117.309 117.309 119.748 -2.439 RESID 75 (Y): HA 4.085 4.085 4.140 -0.055 RESID 75 (Y): C 178.874 178.874 178.159 0.715 RESID 75 (Y): CA 63.306 63.306 59.859 3.446 RESID 75 (Y): H 8.421 8.421 8.256 0.165 RESID 76 (A): N 125.392 125.392 120.870 4.522 RESID 76 (A): HA 4.221 4.221 4.204 0.017 RESID 76 (A): C 178.850 178.850 179.873 -1.023 RESID 76 (A): CA 56.280 56.280 55.140 1.140 RESID 76 (A): CB 18.687 18.687 18.432 0.255 RESID 76 (A): H 8.553 8.553 8.324 0.229 RESID 77 (R): N 115.067 115.067 117.974 -2.907 RESID 77 (R): HA 3.935 3.935 3.924 0.011 RESID 77 (R): C 179.341 179.341 179.085 0.256 RESID 77 (R): CA 60.499 60.499 59.904 0.595 RESID 77 (R): H 8.471 8.471 8.274 0.197 RESID 78 (Q): N 120.107 120.107 117.920 2.187 RESID 78 (Q): HA 3.921 3.921 4.179 -0.258 RESID 78 (Q): C 177.289 177.289 178.325 -1.036 RESID 78 (Q): CA 58.619 58.619 57.789 0.830 RESID 78 (Q): CB 27.752 27.752 27.910 -0.158 RESID 78 (Q): H 8.142 8.142 8.230 -0.088 RESID 79 (A): N 120.809 120.809 124.035 -3.226 RESID 79 (A): HA 4.308 4.308 4.031 0.277 RESID 79 (A): C 179.924 179.924 179.508 0.416 RESID 79 (A): CA 54.970 54.970 55.361 -0.391 RESID 79 (A): CB 17.064 17.064 18.581 -1.517 RESID 79 (A): H 7.811 7.811 8.056 -0.245 RESID 80 (I): N 118.524 118.524 118.769 -0.245 RESID 80 (I): HA 3.894 3.894 3.647 0.247 RESID 80 (I): C 181.268 181.268 178.177 3.091 RESID 80 (I): CA 64.841 64.841 64.723 0.118 RESID 80 (I): CB 37.125 37.125 37.582 -0.457 RESID 80 (I): H 7.837 7.837 8.031 -0.194 RESID 81 (N): N 121.233 121.233 117.723 3.510 RESID 81 (N): HA 4.398 4.398 4.401 -0.003 RESID 81 (N): C 176.546 176.546 176.874 -0.328 RESID 81 (N): CA 55.892 55.892 55.992 -0.100 RESID 81 (N): CB 37.603 37.603 38.710 -1.107 RESID 81 (N): H 8.262 8.262 8.096 0.166 RESID 82 (D): N 119.240 119.240 117.645 1.595 RESID 82 (D): HA 4.666 4.666 4.626 0.040 RESID 82 (D): C 176.767 176.767 177.037 -0.270 RESID 82 (D): CA 54.771 54.771 54.558 0.213 RESID 82 (D): CB 40.121 40.121 41.917 -1.796 RESID 82 (D): H 8.316 8.316 8.015 0.301 RESID 83 (G): N 106.913 106.913 107.162 -0.249 RESID 83 (G): C 174.601 174.601 174.584 0.017 RESID 83 (G): CA 45.214 45.214 44.873 0.341 RESID 83 (G): H 7.810 7.810 7.931 -0.121 RESID 84 (V): N 122.981 122.981 121.597 1.384 RESID 84 (V): HA 3.850 3.850 4.010 -0.160 RESID 84 (V): C 177.265 177.265 175.866 1.399 RESID 84 (V): CA 64.270 64.270 63.116 1.154 RESID 84 (V): CB 30.471 30.471 31.406 -0.935 RESID 84 (V): H 8.157 8.157 7.847 0.310 RESID 85 (T): N 115.232 115.232 117.103 -1.871 RESID 85 (T): HA 4.716 4.716 5.005 -0.289 RESID 85 (T): C 174.489 174.489 174.538 -0.049 RESID 85 (T): CA 61.618 61.618 61.044 0.575 RESID 85 (T): CB 70.081 70.081 69.757 0.324 RESID 85 (T): H 8.890 8.890 8.412 0.478 RESID 86 (S): N 117.009 117.009 117.825 -0.816 RESID 86 (S): HA 5.046 5.046 4.602 0.444 RESID 86 (S): C 174.473 174.473 175.045 -0.572 RESID 86 (S): CA 55.922 55.922 57.463 -1.541 RESID 86 (S): CB 64.385 64.385 65.503 -1.118 RESID 86 (S): H 7.704 7.704 7.612 0.092 RESID 87 (T): N 118.634 118.634 116.940 1.694 RESID 87 (T): HA 4.065 4.065 3.849 0.216 RESID 87 (T): C 176.047 176.047 175.328 0.719 RESID 87 (T): CA 64.983 64.983 64.736 0.247 RESID 87 (T): CB 68.045 68.045 68.516 -0.471 RESID 87 (T): H 8.711 8.711 8.448 0.263 RESID 88 (E): N 117.889 117.889 119.875 -1.986 RESID 88 (E): HA 3.881 3.881 4.200 -0.319 RESID 88 (E): C 177.146 177.146 177.413 -0.267 RESID 88 (E): CA 57.814 57.814 58.089 -0.275 RESID 88 (E): CB 28.050 28.050 28.452 -0.402 RESID 88 (E): H 8.152 8.152 8.845 -0.693 RESID 89 (E): N 115.617 115.617 118.843 -3.226 RESID 89 (E): HA 4.149 4.149 4.321 -0.172 RESID 89 (E): C 176.192 176.192 177.365 -1.173 RESID 89 (E): CA 56.133 56.133 57.636 -1.503 RESID 89 (E): CB 29.415 29.415 30.724 -1.309 RESID 89 (E): H 7.311 7.311 7.907 -0.596 RESID 90 (L): N 120.870 120.870 114.518 6.352 RESID 90 (L): HA 4.439 4.439 4.527 -0.088 RESID 90 (L): C 175.267 175.267 176.067 -0.800 RESID 90 (L): CA 53.504 53.504 54.891 -1.387 RESID 90 (L): CB 40.479 40.479 43.413 -2.934 RESID 90 (L): H 7.311 7.311 7.402 -0.091 RESID 91 (S): N 118.376 118.376 113.455 4.921 RESID 91 (S): HA 4.747 4.747 4.615 0.132 RESID 91 (S): C 173.332 173.332 172.427 0.905 RESID 91 (S): CA 56.314 56.314 59.350 -3.036 RESID 91 (S): CB 64.615 64.615 64.977 -0.362 RESID 91 (S): H 8.221 8.221 7.880 0.341 RESID 92 (I): N 122.247 122.247 123.341 -1.094 RESID 92 (I): HA 4.537 4.537 4.299 0.238 RESID 92 (I): C 174.059 174.059 174.308 -0.249 RESID 92 (I): CA 59.881 59.881 60.343 -0.462 RESID 92 (I): CB 37.820 37.820 42.748 -4.928 RESID 92 (I): H 8.570 8.570 8.248 0.322 RESID 93 (T): N 116.069 116.069 122.257 -6.188 RESID 93 (T): HA 4.580 4.580 4.360 0.220 RESID 93 (T): C 175.049 175.049 174.656 0.393 RESID 93 (T): CA 58.988 58.988 65.325 -6.337 RESID 93 (T): CB 71.362 71.362 68.344 3.018 RESID 93 (T): H 7.224 7.224 8.701 -1.477 RESID 94 (R): N 116.595 116.595 125.327 -8.732 RESID 94 (R): HA 3.077 3.077 4.332 -1.255 RESID 94 (R): C 175.076 175.076 174.246 0.830 RESID 94 (R): CA 57.119 57.119 57.406 -0.287 RESID 94 (R): CB 27.838 27.838 30.880 -3.042 RESID 94 (R): H 8.596 8.596 8.611 -0.015 RESID 95 (D): N 113.735 113.735 122.297 -8.562 RESID 95 (D): HA 4.765 4.765 4.750 0.015 RESID 95 (D): C 175.876 175.876 177.276 -1.400 RESID 95 (D): CA 53.156 53.156 54.504 -1.348 RESID 95 (D): CB 41.166 41.166 41.420 -0.254 RESID 95 (D): H 7.607 7.607 7.926 -0.319 RESID 96 (C): N 116.012 116.012 125.436 -9.424 RESID 96 (C): C 174.361 174.361 176.207 -1.846 RESID 96 (C): CA 56.562 56.562 62.697 -6.136 RESID 96 (C): CB 29.416 29.416 27.754 1.662 RESID 96 (C): H 7.094 7.094 8.557 -1.463 RESID 97 (E): N 123.087 123.087 120.064 3.023 RESID 97 (E): C 178.748 178.748 178.242 0.506 RESID 97 (E): CA 59.912 59.912 59.116 0.796 RESID 97 (E): CB 29.195 29.195 29.435 -0.240 RESID 97 (E): H 9.003 9.003 8.146 0.857 RESID 98 (L): N 120.942 120.942 120.934 0.008 RESID 98 (L): HA 3.614 3.614 4.117 -0.503 RESID 98 (L): C 177.796 177.796 178.844 -1.048 RESID 98 (L): CA 58.090 58.090 57.831 0.259 RESID 98 (L): CB 39.778 39.778 41.830 -2.052 RESID 98 (L): H 8.656 8.656 7.933 0.723 RESID 99 (Y): N 118.313 118.313 118.523 -0.210 RESID 99 (Y): C 177.077 177.077 178.107 -1.030 RESID 99 (Y): CA 62.622 62.622 61.327 1.295 RESID 99 (Y): CB 38.742 38.742 37.600 1.141 RESID 99 (Y): H 7.522 7.522 8.520 -0.998 RESID 100 (R): N 118.101 118.101 116.563 1.538 RESID 100 (R): C 178.616 178.616 178.600 0.016 RESID 100 (R): CA 59.915 59.915 56.909 3.006 RESID 100 (R): CB 29.100 29.100 29.082 0.017 RESID 100 (R): H 8.243 8.243 8.346 -0.103 RESID 101 (A): N 120.972 120.972 123.808 -2.836 RESID 101 (A): HA 4.145 4.145 3.971 0.174 RESID 101 (A): C 181.359 181.359 178.819 2.540 RESID 101 (A): CA 55.057 55.057 54.782 0.275 RESID 101 (A): CB 17.543 17.543 18.284 -0.741 RESID 101 (A): H 8.352 8.352 8.051 0.301 RESID 102 (L): N 115.683 115.683 119.507 -3.824 RESID 102 (L): HA 4.333 4.333 3.786 0.547 RESID 102 (L): C 178.583 178.583 179.485 -0.902 RESID 102 (L): CA 57.634 57.634 57.804 -0.170 RESID 102 (L): CB 41.716 41.716 41.628 0.088 RESID 102 (L): H 7.960 7.960 8.379 -0.419 RESID 103 (N): N 118.957 118.957 117.283 1.674 RESID 103 (N): C 177.470 177.470 177.731 -0.261 RESID 103 (N): CA 56.974 56.974 56.234 0.739 RESID 103 (N): CB 38.140 38.140 38.122 0.018 RESID 103 (N): H 9.301 9.301 8.253 1.048 RESID 104 (M): N 113.763 113.763 120.067 -6.304 RESID 104 (M): CA 57.362 57.362 59.383 -2.021 RESID 104 (M): CB 31.895 31.895 32.588 -0.693 RESID 104 (M): H 8.332 8.332 7.874 0.458 RESID 105 (H): N 116.024 116.024 116.833 -0.809 RESID 105 (H): HA 3.764 3.764 4.160 -0.396 RESID 105 (H): C 176.939 176.939 177.659 -0.720 RESID 105 (H): CA 59.069 59.069 58.531 0.539 RESID 105 (H): H 7.156 7.156 7.719 -0.563 RESID 106 (Y): N 113.161 113.161 116.535 -3.374 RESID 106 (Y): C 173.767 173.767 175.462 -1.695 RESID 106 (Y): CA 58.488 58.488 59.468 -0.980 RESID 106 (Y): CB 38.225 38.225 39.451 -1.226 RESID 106 (Y): H 7.204 7.204 8.194 -0.990 RESID 107 (N): N 118.875 118.875 115.491 3.384 RESID 107 (N): HA 3.922 3.922 5.077 -1.155 RESID 107 (N): C 175.815 175.815 175.837 -0.022 RESID 107 (N): CA 51.233 51.233 51.822 -0.589 RESID 107 (N): CB 38.142 38.142 38.768 -0.626 RESID 107 (N): H 8.127 8.127 8.546 -0.419 RESID 108 (K): N 122.850 122.850 125.165 -2.315 RESID 108 (K): HA 3.954 3.954 4.085 -0.131 RESID 108 (K): C 177.586 177.586 177.167 0.419 RESID 108 (K): CA 59.749 59.749 58.841 0.908 RESID 108 (K): CB 31.498 31.498 32.419 -0.921 RESID 108 (K): H 7.772 7.772 8.821 -1.049 RESID 109 (A): N 118.054 118.054 120.925 -2.871 RESID 109 (A): HA 4.137 4.137 4.513 -0.376 RESID 109 (A): C 177.889 177.889 176.186 1.703 RESID 109 (A): CA 52.299 52.299 50.564 1.735 RESID 109 (A): CB 17.787 17.787 18.766 -0.979 RESID 109 (A): H 8.307 8.307 7.767 0.540 RESID 110 (N): N 115.542 115.542 119.220 -3.678 RESID 110 (N): HA 4.480 4.480 4.430 0.050 RESID 110 (N): C 174.277 174.277 175.178 -0.901 RESID 110 (N): CA 53.504 53.504 53.602 -0.098 RESID 110 (N): CB 37.283 37.283 37.710 -0.427 RESID 110 (N): H 8.353 8.353 7.809 0.544 RESID 111 (D): N 114.692 114.692 125.308 -10.616 RESID 111 (D): HA 4.485 4.485 4.348 0.137 RESID 111 (D): C 174.868 174.868 176.487 -1.619 RESID 111 (D): CA 53.227 53.227 55.818 -2.591 RESID 111 (D): CB 39.228 39.228 41.224 -1.996 RESID 111 (D): H 8.297 8.297 8.160 0.137 RESID 112 (F): N 120.927 120.927 118.401 2.526 RESID 112 (F): HA 4.752 4.752 4.608 0.144 RESID 112 (F): C 174.633 174.633 175.679 -1.046 RESID 112 (F): CA 56.346 56.346 56.986 -0.640 RESID 112 (F): H 7.784 7.784 7.816 -0.032 RESID 113 (E): N 128.111 128.111 123.604 4.507 RESID 113 (E): HA 4.011 4.011 4.366 -0.355 RESID 113 (E): C 173.502 173.502 175.893 -2.391 RESID 113 (E): CA 55.100 55.100 55.871 -0.771 RESID 113 (E): H 7.752 7.752 8.695 -0.943 RESID 114 (V): N 129.326 129.326 123.190 6.136 RESID 114 (V): HA 3.241 3.241 3.818 -0.577 RESID 114 (V): CA 60.838 60.838 60.775 0.063 RESID 114 (V): CB 32.609 32.609 30.863 1.746 RESID 114 (V): H 8.008 8.008 7.877 0.131 RESID 115 (P): HA 4.429 4.429 4.370 0.058 RESID 115 (P): C 177.421 177.421 177.993 -0.572 RESID 115 (P): CA 61.882 61.882 62.658 -0.776 RESID 115 (P): CB 30.974 30.974 32.702 -1.728 RESID 116 (E): N 123.936 123.936 123.020 0.916 RESID 116 (E): C 179.034 179.034 178.388 0.646 RESID 116 (E): CA 58.913 58.913 60.146 -1.233 RESID 116 (E): CB 28.378 28.378 29.720 -1.342 RESID 116 (E): H 8.757 8.757 8.834 -0.077 RESID 117 (R): N 116.943 116.943 117.461 -0.518 RESID 117 (R): C 177.570 177.570 178.536 -0.966 RESID 117 (R): CA 57.033 57.033 58.837 -1.804 RESID 117 (R): CB 28.172 28.172 29.032 -0.860 RESID 117 (R): H 8.733 8.733 8.526 0.207 RESID 118 (F): N 117.528 117.528 120.856 -3.328 RESID 118 (F): HA 4.137 4.137 4.403 -0.266 RESID 118 (F): C 176.992 176.992 177.284 -0.292 RESID 118 (F): CA 61.627 61.627 61.485 0.142 RESID 118 (F): CB 37.386 37.386 39.201 -1.815 RESID 118 (F): H 7.606 7.606 8.005 -0.399 RESID 119 (L): N 118.483 118.483 118.030 0.453 RESID 119 (L): HA 3.684 3.684 3.927 -0.243 RESID 119 (L): C 178.802 178.802 179.016 -0.214 RESID 119 (L): CA 59.875 59.875 56.636 3.239 RESID 119 (L): CB 39.453 39.453 40.368 -0.915 RESID 119 (L): H 7.248 7.248 7.725 -0.477 RESID 120 (E): N 117.870 117.870 120.736 -2.866 RESID 120 (E): C 179.932 179.932 179.510 0.422 RESID 120 (E): CA 59.150 59.150 59.067 0.083 RESID 120 (E): CB 28.878 28.878 29.253 -0.375 RESID 120 (E): H 7.423 7.423 8.349 -0.926 RESID 121 (V): N 120.777 120.777 120.493 0.284 RESID 121 (V): HA 3.545 3.545 3.497 0.048 RESID 121 (V): C 179.302 179.302 177.847 1.455 RESID 121 (V): CA 66.875 66.875 66.732 0.143 RESID 121 (V): CB 30.823 30.823 31.548 -0.725 RESID 121 (V): H 8.313 8.313 8.177 0.136 RESID 122 (A): N 127.029 127.029 120.460 6.569 RESID 122 (A): HA 4.251 4.251 3.895 0.356 RESID 122 (A): C 178.366 178.366 179.433 -1.067 RESID 122 (A): CA 54.748 54.748 54.881 -0.133 RESID 122 (A): CB 16.565 16.565 18.087 -1.522 RESID 122 (A): H 8.896 8.896 7.867 1.029 RESID 123 (Q): N 119.887 119.887 119.520 0.367 RESID 123 (Q): C 177.908 177.908 178.429 -0.521 RESID 123 (Q): CA 60.671 60.671 58.933 1.738 RESID 123 (Q): H 8.349 8.349 7.758 0.591 RESID 124 (I): N 120.632 120.632 119.478 1.154 RESID 124 (I): HA 3.651 3.651 3.746 -0.095 RESID 124 (I): C 178.703 178.703 178.363 0.340 RESID 124 (I): CA 65.945 65.945 64.644 1.301 RESID 124 (I): H 8.204 8.204 8.205 -0.001 RESID 125 (T): N 115.084 115.084 118.003 -2.919 RESID 125 (T): C 175.568 175.568 176.210 -0.642 RESID 125 (T): CA 67.872 67.872 67.896 -0.024 RESID 125 (T): H 8.399 8.399 8.282 0.117 RESID 126 (L): N 125.011 125.011 121.694 3.317 RESID 126 (L): HA 4.085 4.085 4.354 -0.269 RESID 126 (L): C 178.559 178.559 178.163 0.396 RESID 126 (L): CA 58.843 58.843 57.182 1.661 RESID 126 (L): CB 41.421 41.421 41.707 -0.286 RESID 126 (L): H 8.728 8.728 8.061 0.667 RESID 127 (R): N 117.076 117.076 120.383 -3.307 RESID 127 (R): HA 3.929 3.929 3.991 -0.062 RESID 127 (R): C 177.984 177.984 178.092 -0.108 RESID 127 (R): CA 60.685 60.685 59.078 1.607 RESID 127 (R): CB 28.079 28.079 29.402 -1.323 RESID 127 (R): H 8.213 8.213 8.452 -0.239 RESID 128 (E): N 118.617 118.617 119.479 -0.862 RESID 128 (E): HA 4.147 4.147 4.038 0.109 RESID 128 (E): C 181.150 181.150 178.999 2.151 RESID 128 (E): CA 59.508 59.508 59.028 0.480 RESID 128 (E): H 8.478 8.478 7.837 0.641 RESID 129 (F): N 119.267 119.267 118.872 0.395 RESID 129 (F): HA 4.104 4.104 4.104 -0.000 RESID 129 (F): C 177.170 177.170 177.934 -0.764 RESID 129 (F): CA 63.694 63.694 62.209 1.485 RESID 129 (F): H 8.570 8.570 8.247 0.323 RESID 130 (F): N 118.739 118.739 119.228 -0.489 RESID 130 (F): HA 3.884 3.884 4.059 -0.175 RESID 130 (F): C 175.860 175.860 177.310 -1.450 RESID 130 (F): CA 62.819 62.819 62.324 0.495 RESID 130 (F): H 8.740 8.740 8.521 0.219 RESID 131 (N): N 116.028 116.028 117.904 -1.876 RESID 131 (N): HA 4.373 4.373 4.422 -0.049 RESID 131 (N): C 178.228 178.228 177.776 0.452 RESID 131 (N): CA 55.150 55.150 56.608 -1.458 RESID 131 (N): H 8.864 8.864 8.495 0.369 RESID 132 (A): N 120.922 120.922 122.777 -1.855 RESID 132 (A): HA 4.020 4.020 4.092 -0.072 RESID 132 (A): C 178.515 178.515 179.656 -1.141 RESID 132 (A): CA 54.924 54.924 55.369 -0.445 RESID 132 (A): CB 18.441 18.441 18.773 -0.333 RESID 132 (A): H 7.745 7.745 7.953 -0.208 RESID 133 (I): N 118.200 118.200 119.544 -1.344 RESID 133 (I): HA 3.235 3.235 4.022 -0.787 RESID 133 (I): C 180.606 180.606 178.334 2.272 RESID 133 (I): CA 65.215 65.215 64.988 0.227 RESID 133 (I): CB 38.291 38.291 38.009 0.282 RESID 133 (I): H 7.999 7.999 8.059 -0.060 RESID 134 (I): N 122.564 122.564 119.989 2.575 RESID 134 (I): HA 3.788 3.788 3.700 0.088 RESID 134 (I): C 177.215 177.215 176.911 0.304 RESID 134 (I): CA 63.584 63.584 63.596 -0.012 RESID 134 (I): CB 35.636 35.636 37.587 -1.951 RESID 134 (I): H 8.670 8.670 8.015 0.655 RESID 135 (A): N 119.989 119.989 120.879 -0.890 RESID 135 (A): HA 4.357 4.357 4.264 0.093 RESID 135 (A): C 177.786 177.786 177.989 -0.203 RESID 135 (A): CA 51.521 51.521 52.754 -1.233 RESID 135 (A): CB 18.839 18.839 19.798 -0.959 RESID 135 (A): H 6.898 6.898 7.911 -1.013 RESID 136 (G): N 107.682 107.682 106.314 1.368 RESID 136 (G): C 176.324 176.324 174.991 1.333 RESID 136 (G): CA 45.469 45.469 44.917 0.552 RESID 136 (G): H 7.913 7.913 7.839 0.074 RESID 137 (K): N 117.213 117.213 120.329 -3.116 RESID 137 (K): HA 4.004 4.004 4.530 -0.526 RESID 137 (K): C 176.616 176.616 177.709 -1.093 RESID 137 (K): CA 57.499 57.499 56.600 0.899 RESID 137 (K): CB 30.927 30.927 33.019 -2.092 RESID 137 (K): H 8.312 8.312 8.334 -0.022 RESID 138 (D): N 113.545 113.545 119.525 -5.980 RESID 138 (D): HA 3.061 3.061 3.887 -0.826 RESID 138 (D): C 174.698 174.698 176.776 -2.078 RESID 138 (D): CA 53.694 53.694 56.191 -2.497 RESID 138 (D): CB 36.008 36.008 39.918 -3.910 RESID 138 (D): H 8.465 8.465 8.236 0.229 RESID 139 (V): N 115.191 115.191 112.429 2.762 RESID 139 (V): HA 3.886 3.886 4.079 -0.193 RESID 139 (V): C 175.889 175.889 176.001 -0.112 RESID 139 (V): CA 62.793 62.793 61.841 0.952 RESID 139 (V): CB 30.662 30.662 31.672 -1.010 RESID 139 (V): H 6.610 6.610 7.455 -0.845 RESID 140 (D): N 123.363 123.363 121.486 1.877 RESID 140 (D): C 175.234 175.234 175.663 -0.429 RESID 140 (D): CA 50.221 50.221 51.722 -1.501 RESID 140 (D): CB 42.254 42.254 43.360 -1.106 RESID 140 (D): H 7.553 7.553 7.759 -0.206 RESID 141 (P): HA 4.682 4.682 4.370 0.312 RESID 141 (P): C 178.678 178.678 177.880 0.798 RESID 141 (P): CA 64.532 64.532 63.956 0.576 RESID 141 (P): CB 31.331 31.331 32.091 -0.760 RESID 142 (S): N 114.421 114.421 114.190 0.231 RESID 142 (S): HA 4.565 4.565 4.345 0.220 RESID 142 (S): C 176.524 176.524 176.152 0.372 RESID 142 (S): CA 58.711 58.711 60.844 -2.133 RESID 142 (S): CB 62.783 62.783 62.608 0.175 RESID 142 (S): H 8.703 8.703 8.626 0.077 RESID 143 (W): N 123.598 123.598 122.937 0.661 RESID 143 (W): HA 4.136 4.136 4.124 0.012 RESID 143 (W): C 177.113 177.113 177.844 -0.731 RESID 143 (W): CA 59.803 59.803 62.493 -2.690 RESID 143 (W): CB 26.364 26.364 29.188 -2.824 RESID 143 (W): H 8.374 8.374 7.719 0.655 RESID 144 (K): N 119.293 119.293 117.055 2.238 RESID 144 (K): HA 2.719 2.719 3.628 -0.909 RESID 144 (K): C 177.243 177.243 178.384 -1.141 RESID 144 (K): CA 58.851 58.851 59.485 -0.634 RESID 144 (K): CB 29.373 29.373 31.124 -1.751 RESID 144 (K): H 7.196 7.196 8.535 -1.339 RESID 145 (K): N 116.440 116.440 119.150 -2.710 RESID 145 (K): HA 3.490 3.490 4.221 -0.731 RESID 145 (K): C 179.149 179.149 179.028 0.121 RESID 145 (K): CA 59.271 59.271 58.495 0.776 RESID 145 (K): CB 30.521 30.521 31.761 -1.240 RESID 145 (K): H 7.389 7.389 7.657 -0.268 RESID 146 (A): N 118.582 118.582 123.287 -4.705 RESID 146 (A): HA 3.932 3.932 4.036 -0.104 RESID 146 (A): C 179.968 179.968 179.740 0.228 RESID 146 (A): CA 54.241 54.241 55.050 -0.809 RESID 146 (A): CB 17.689 17.689 18.084 -0.395 RESID 146 (A): H 7.112 7.112 7.910 -0.798 RESID 147 (I): N 118.537 118.537 118.662 -0.125 RESID 147 (I): HA 3.642 3.642 3.490 0.152 RESID 147 (I): C 178.919 178.919 178.212 0.707 RESID 147 (I): CA 64.418 64.418 63.907 0.511 RESID 147 (I): CB 36.519 36.519 36.262 0.257 RESID 147 (I): H 6.734 6.734 8.052 -1.318 RESID 148 (Y): N 121.033 121.033 118.846 2.187 RESID 148 (Y): HA 4.489 4.489 4.076 0.413 RESID 148 (Y): C 178.348 178.348 178.300 0.048 RESID 148 (Y): CA 57.389 57.389 60.181 -2.792 RESID 148 (Y): CB 35.280 35.280 37.151 -1.871 RESID 148 (Y): H 8.126 8.126 8.083 0.043 RESID 149 (K): N 114.484 114.484 118.836 -4.352 RESID 149 (K): C 178.051 178.051 178.952 -0.901 RESID 149 (K): CA 59.036 59.036 59.478 -0.442 RESID 149 (K): CB 31.575 31.575 32.294 -0.719 RESID 149 (K): H 7.364 7.364 8.111 -0.747 RESID 150 (V): N 117.812 117.812 117.096 0.716 RESID 150 (V): HA 3.770 3.770 3.824 -0.054 RESID 150 (V): C 178.786 178.786 177.126 1.660 RESID 150 (V): CA 65.070 65.070 65.382 -0.312 RESID 150 (V): CB 29.515 29.515 31.498 -1.983 RESID 150 (V): H 7.254 7.254 7.896 -0.642 RESID 151 (I): N 117.884 117.884 113.797 4.087 RESID 151 (I): C 180.539 180.539 176.699 3.840 RESID 151 (I): CA 61.490 61.490 62.537 -1.047 RESID 151 (I): CB 33.994 33.994 38.605 -4.611 RESID 151 (I): H 8.154 8.154 8.015 0.139 RESID 152 (C): N 118.649 118.649 120.581 -1.932 RESID 152 (C): HA 4.153 4.153 4.402 -0.249 RESID 152 (C): C 174.888 174.888 176.582 -1.694 RESID 152 (C): CA 61.052 61.052 59.049 2.003 RESID 152 (C): CB 36.364 36.364 28.695 7.669 RESID 152 (C): H 8.711 8.711 8.306 0.405 RESID 153 (K): N 118.498 118.498 121.169 -2.671 RESID 153 (K): C 177.389 177.389 176.791 0.598 RESID 153 (K): CA 56.243 56.243 58.692 -2.449 RESID 153 (K): CB 31.343 31.343 32.216 -0.873 RESID 153 (K): H 6.782 6.782 8.132 -1.350 RESID 154 (L): N 117.318 117.318 111.771 5.547 RESID 154 (L): HA 4.576 4.576 4.566 0.010 RESID 154 (L): C 177.161 177.161 175.697 1.464 RESID 154 (L): CA 53.782 53.782 53.651 0.131 RESID 154 (L): CB 40.881 40.881 42.611 -1.730 RESID 154 (L): H 7.616 7.616 7.214 0.402 RESID 155 (D): N 121.564 121.564 120.629 0.935 RESID 155 (D): C 177.094 177.094 175.783 1.311 RESID 155 (D): CA 55.732 55.732 54.759 0.973 RESID 155 (D): CB 40.139 40.139 41.467 -1.328 RESID 155 (D): H 7.582 7.582 7.753 -0.171 RESID 156 (S): N 117.352 117.352 120.734 -3.382 RESID 156 (S): HA 4.818 4.818 4.652 0.166 RESID 156 (S): C 173.409 173.409 173.286 0.123 RESID 156 (S): CA 57.073 57.073 57.503 -0.430 RESID 156 (S): CB 65.150 65.150 65.420 -0.270 RESID 156 (S): H 8.846 8.846 8.190 0.656 RESID 157 (E): N 120.688 120.688 120.840 -0.152 RESID 157 (E): HA 4.038 4.038 4.755 -0.717 RESID 157 (E): C 176.332 176.332 176.595 -0.263 RESID 157 (E): CA 56.464 56.464 54.692 1.772 RESID 157 (E): CB 29.206 29.206 31.249 -2.043 RESID 157 (E): H 8.356 8.356 8.424 -0.068 RESID 158 (V): N 126.906 126.906 119.886 7.020 RESID 158 (V): HA 3.449 3.449 4.229 -0.780 RESID 158 (V): C 176.382 176.382 174.130 2.252 RESID 158 (V): CA 59.584 59.584 59.687 -0.103 RESID 158 (V): CB 31.160 31.160 30.596 0.564 RESID 158 (V): H 8.561 8.561 7.927 0.634 RESID 159 (P): HA 4.403 4.403 4.125 0.278 RESID 159 (P): C 176.757 176.757 177.117 -0.360 RESID 159 (P): CA 63.845 63.845 63.330 0.515 RESID 159 (P): CB 32.106 32.106 31.450 0.656 RESID 160 (E): N 122.904 122.904 120.828 2.076 RESID 160 (E): HA 4.008 4.008 3.902 0.106 RESID 160 (E): C 179.132 179.132 176.015 3.117 RESID 160 (E): CA 59.407 59.407 58.239 1.168 RESID 160 (E): CB 28.991 28.991 29.898 -0.907 RESID 160 (E): H 8.650 8.650 8.640 0.010 RESID 161 (I): N 119.782 119.782 117.580 2.202 RESID 161 (I): HA 4.146 4.146 4.285 -0.139 RESID 161 (I): C 176.176 176.176 174.457 1.719 RESID 161 (I): CA 62.034 62.034 60.096 1.938 RESID 161 (I): CB 37.113 37.113 39.382 -2.269 RESID 161 (I): H 8.448 8.448 7.364 1.084 RESID 162 (F): N 117.594 117.594 125.752 -8.158 RESID 162 (F): C 176.115 176.115 176.892 -0.777 RESID 162 (F): CA 61.009 61.009 60.625 0.384 RESID 162 (F): CB 38.394 38.394 38.916 -0.522 RESID 162 (F): H 8.145 8.145 8.996 -0.851 RESID 163 (K): N 116.083 116.083 117.823 -1.740 RESID 163 (K): C 178.196 178.196 176.470 1.726 RESID 163 (K): CA 58.136 58.136 58.188 -0.052 RESID 163 (K): CB 31.694 31.694 32.655 -0.961 RESID 163 (K): H 8.232 8.232 8.297 -0.065 RESID 164 (S): N 113.680 113.680 112.999 0.681 RESID 164 (S): CA 55.205 55.205 56.252 -1.047 RESID 164 (S): CB 63.265 63.265 64.196 -0.931 RESID 164 (S): H 7.708 7.708 7.587 0.121 RESID 165 (P): HA 4.580 4.580 4.349 0.231 RESID 165 (P): C 177.541 177.541 176.493 1.048 RESID 165 (P): CA 63.950 63.950 64.008 -0.058 RESID 165 (P): CB 30.686 30.686 31.114 -0.428 RESID 166 (N): N 116.304 116.304 118.121 -1.817 RESID 166 (N): HA 5.029 5.029 4.351 0.678 RESID 166 (N): C 175.811 175.811 176.535 -0.724 RESID 166 (N): CA 51.962 51.962 55.058 -3.096 RESID 166 (N): CB 37.915 37.915 37.568 0.347 RESID 166 (N): H 8.216 8.216 8.840 -0.624 RESID 167 (C): N 116.078 116.078 118.994 -2.916 RESID 167 (C): HA 4.011 4.011 4.391 -0.380 RESID 167 (C): C 175.057 175.057 175.935 -0.878 RESID 167 (C): CA 59.816 59.816 60.138 -0.322 RESID 167 (C): CB 27.446 27.446 27.070 0.376 RESID 167 (C): H 7.246 7.246 8.084 -0.838 RESID 168 (L): N 120.082 120.082 121.080 -0.998 RESID 168 (L): HA 3.880 3.880 4.223 -0.343 RESID 168 (L): C 178.541 178.541 177.879 0.662 RESID 168 (L): CA 57.734 57.734 56.772 0.963 RESID 168 (L): CB 38.825 38.825 40.135 -1.310 RESID 168 (L): H 8.451 8.451 8.297 0.154 RESID 169 (Q): N 116.700 116.700 119.961 -3.261 RESID 169 (Q): HA 4.064 4.064 4.006 0.058 RESID 169 (Q): C 177.378 177.378 177.475 -0.097 RESID 169 (Q): CA 57.675 57.675 58.425 -0.750 RESID 169 (Q): CB 27.710 27.710 28.530 -0.821 RESID 169 (Q): H 7.665 7.665 7.656 0.009 RESID 170 (E): N 116.701 116.701 119.266 -2.565 RESID 170 (E): HA 4.214 4.214 4.143 0.071 RESID 170 (E): C 177.730 177.730 178.153 -0.423 RESID 170 (E): CA 56.899 56.899 58.368 -1.469 RESID 170 (E): H 7.405 7.405 7.734 -0.329 RESID 171 (L): N 118.021 118.021 117.908 0.113 RESID 171 (L): HA 4.209 4.209 4.143 0.066 RESID 171 (L): C 177.005 177.005 177.108 -0.103 RESID 171 (L): CA 55.870 55.870 56.715 -0.846 RESID 171 (L): CB 43.680 43.680 42.015 1.665 RESID 171 (L): H 7.823 7.823 7.583 0.240 RESID 172 (L): N 117.580 117.580 117.832 -0.252 RESID 172 (L): HA 4.571 4.571 4.266 0.305 RESID 172 (L): C 176.411 176.411 176.092 0.319 RESID 172 (L): CA 53.972 53.972 54.861 -0.889 RESID 172 (L): CB 40.483 40.483 39.031 1.452 RESID 172 (L): H 7.306 7.306 7.541 -0.235 RESID 173 (H): N 123.310 123.310 122.953 0.357 RESID 173 (H): C 179.022 179.022 173.826 5.196 RESID 173 (H): CA 56.693 56.693 55.844 0.849 RESID 173 (H): CB 29.371 29.371 31.417 -2.046 RESID 173 (H): H 8.028 8.028 7.967 0.061 N HA C CA CB H RESID 13 (M): -2.113 ----- 0.197 1.078 -1.250 0.458 RESID 14 (Q): -3.169 0.020 0.517 -0.878 2.044 -0.358 RESID 15 (E): -0.755 ----- -0.898 -0.152 -0.611 0.472 RESID 16 (G): 0.842 ----- -1.972 -0.611 ----- -0.195 RESID 17 (L): -3.296 ----- 0.366 -3.188 -0.236 -0.606 RESID 18 (S): 17.368 ----- ----- -0.009 -0.223 3.863 RESID 19 (P): ----- ----- -3.106 ----- ----- ----- RESID 20 (N): 6.712 ----- ----- ----- ----- -0.797 RESID 25 (A): ----- ----- ----- ----- -0.602 ----- RESID 26 (K): 0.251 ----- ----- -3.000 ----- -1.100 RESID 31 (Y): ----- 0.089 -0.147 0.299 ----- ----- RESID 32 (T): 0.166 -0.374 -1.588 -5.352 -1.474 1.113 RESID 33 (R): 1.395 ----- 1.114 0.862 -2.728 0.937 RESID 34 (Y): 0.528 ----- ----- -3.931 ----- 1.358 RESID 35 (P): ----- ----- -0.411 ----- ----- ----- RESID 36 (S): -3.930 ----- 2.578 2.435 ----- -0.686 RESID 37 (S): 2.596 ----- 1.366 0.050 5.591 -0.315 RESID 38 (N): -6.068 -0.114 0.345 0.401 -0.909 0.653 RESID 39 (M): 0.979 0.419 0.983 0.782 0.016 0.329 RESID 40 (L): -1.547 0.024 0.101 -0.201 -1.338 -0.060 RESID 41 (K): -0.959 -0.853 -0.109 -0.274 -1.323 -0.399 RESID 42 (T): -2.377 0.087 0.145 -1.174 -0.391 -0.539 RESID 43 (Y): 0.467 -0.320 -2.735 3.402 -0.578 0.276 RESID 44 (F): 1.260 -0.328 0.353 1.392 0.032 -0.325 RESID 45 (S): -3.382 -0.176 -1.078 1.318 -1.208 -0.070 RESID 46 (D): -2.511 0.165 -0.969 -2.215 -1.512 1.197 RESID 47 (V): 0.940 0.193 -0.294 -0.418 0.870 0.450 RESID 48 (K): -0.735 0.354 -0.327 -2.175 -2.514 -0.059 RESID 49 (F): 11.477 -0.473 0.890 2.959 0.799 1.254 RESID 50 (N): -4.278 ----- 0.369 0.669 ----- -1.344 RESID 51 (R): -0.024 ----- ----- 0.038 ----- -1.005 RESID 52 (C): 3.929 -0.190 1.253 0.220 ----- -0.669 RESID 53 (I): 5.291 -0.278 0.665 0.962 0.378 0.555 RESID 54 (T): ----- ----- -0.865 0.877 ----- ----- RESID 55 (S): -5.089 ----- ----- ----- ----- -0.206 RESID 56 (Q): ----- ----- 2.465 ----- ----- ----- RESID 57 (L): -3.253 1.388 0.419 -1.969 -4.579 0.823 RESID 58 (I): 4.359 1.178 -0.491 -2.680 -6.915 0.215 RESID 59 (K): 0.000 ----- -1.423 -1.858 7.116 -0.231 RESID 60 (W): -1.735 -0.803 -0.841 0.512 3.375 -0.465 RESID 61 (F): 0.867 0.042 ----- 0.855 ----- -0.696 RESID 62 (S): 4.962 ----- 1.370 -5.708 ----- 0.642 RESID 63 (N): -5.148 ----- -0.242 3.948 ----- -0.095 RESID 64 (F): -8.455 ----- ----- -5.159 ----- -1.294 RESID 65 (R): -1.309 ----- ----- -0.332 ----- -0.204 RESID 66 (E): 1.792 0.352 -4.643 0.440 ----- -0.832 RESID 67 (F): -8.154 ----- -1.402 2.498 ----- -1.270 RESID 68 (Y): -4.085 ----- -0.134 -0.496 ----- -0.812 RESID 69 (Y): -4.014 -0.245 2.461 -0.648 ----- 0.877 RESID 70 (I): 7.940 0.069 1.471 2.731 0.063 0.237 RESID 71 (Q): -2.919 0.092 0.236 -1.319 ----- -0.019 RESID 72 (M): -0.241 0.294 -1.087 0.168 ----- 0.296 RESID 73 (E): -2.630 -0.584 -1.661 0.239 ----- -0.638 RESID 74 (K): 0.144 -0.275 0.606 1.573 ----- 0.070 RESID 75 (Y): -2.439 -0.055 0.715 3.446 ----- 0.165 RESID 76 (A): 4.522 0.017 -1.023 1.140 0.255 0.229 RESID 77 (R): -2.907 0.011 0.256 0.595 ----- 0.197 RESID 78 (Q): 2.187 -0.258 -1.036 0.830 -0.158 -0.088 RESID 79 (A): -3.226 0.277 0.416 -0.391 -1.517 -0.245 RESID 80 (I): -0.245 0.247 3.091 0.118 -0.457 -0.194 RESID 81 (N): 3.510 -0.003 -0.328 -0.100 -1.107 0.166 RESID 82 (D): 1.595 0.040 -0.270 0.213 -1.796 0.301 RESID 83 (G): -0.249 ----- 0.017 0.341 ----- -0.121 RESID 84 (V): 1.384 -0.160 1.399 1.154 -0.935 0.310 RESID 85 (T): -1.871 -0.289 -0.049 0.575 0.324 0.478 RESID 86 (S): -0.816 0.444 -0.572 -1.541 -1.118 0.092 RESID 87 (T): 1.694 0.216 0.719 0.247 -0.471 0.263 RESID 88 (E): -1.986 -0.319 -0.267 -0.275 -0.402 -0.693 RESID 89 (E): -3.226 -0.172 -1.173 -1.503 -1.309 -0.596 RESID 90 (L): 6.352 -0.088 -0.800 -1.387 -2.934 -0.091 RESID 91 (S): 4.921 0.132 0.905 -3.036 -0.362 0.341 RESID 92 (I): -1.094 0.238 -0.249 -0.462 -4.928 0.322 RESID 93 (T): -6.188 0.220 0.393 -6.337 3.018 -1.477 RESID 94 (R): -8.732 -1.255 0.830 -0.287 -3.042 -0.015 RESID 95 (D): -8.562 0.015 -1.400 -1.348 -0.254 -0.319 RESID 96 (C): -9.424 ----- -1.846 -6.136 1.662 -1.463 RESID 97 (E): 3.023 ----- 0.506 0.796 -0.240 0.857 RESID 98 (L): 0.008 -0.503 -1.048 0.259 -2.052 0.723 RESID 99 (Y): -0.210 ----- -1.030 1.295 1.141 -0.998 RESID 100 (R): 1.538 ----- 0.016 3.006 0.017 -0.103 RESID 101 (A): -2.836 0.174 2.540 0.275 -0.741 0.301 RESID 102 (L): -3.824 0.547 -0.902 -0.170 0.088 -0.419 RESID 103 (N): 1.674 ----- -0.261 0.739 0.018 1.048 RESID 104 (M): -6.304 ----- ----- -2.021 -0.693 0.458 RESID 105 (H): -0.809 -0.396 -0.720 0.539 ----- -0.563 RESID 106 (Y): -3.374 ----- -1.695 -0.980 -1.226 -0.990 RESID 107 (N): 3.384 -1.155 -0.022 -0.589 -0.626 -0.419 RESID 108 (K): -2.315 -0.131 0.419 0.908 -0.921 -1.049 RESID 109 (A): -2.871 -0.376 1.703 1.735 -0.979 0.540 RESID 110 (N): -3.678 0.050 -0.901 -0.098 -0.427 0.544 RESID 111 (D): -10.616 0.137 -1.619 -2.591 -1.996 0.137 RESID 112 (F): 2.526 0.144 -1.046 -0.640 ----- -0.032 RESID 113 (E): 4.507 -0.355 -2.391 -0.771 ----- -0.943 RESID 114 (V): 6.136 -0.577 ----- 0.063 1.746 0.131 RESID 115 (P): ----- 0.058 -0.572 -0.776 -1.728 ----- RESID 116 (E): 0.916 ----- 0.646 -1.233 -1.342 -0.077 RESID 117 (R): -0.518 ----- -0.966 -1.804 -0.860 0.207 RESID 118 (F): -3.328 -0.266 -0.292 0.142 -1.815 -0.399 RESID 119 (L): 0.453 -0.243 -0.214 3.239 -0.915 -0.477 RESID 120 (E): -2.866 ----- 0.422 0.083 -0.375 -0.926 RESID 121 (V): 0.284 0.048 1.455 0.143 -0.725 0.136 RESID 122 (A): 6.569 0.356 -1.067 -0.133 -1.522 1.029 RESID 123 (Q): 0.367 ----- -0.521 1.738 ----- 0.591 RESID 124 (I): 1.154 -0.095 0.340 1.301 ----- -0.001 RESID 125 (T): -2.919 ----- -0.642 -0.024 ----- 0.117 RESID 126 (L): 3.317 -0.269 0.396 1.661 -0.286 0.667 RESID 127 (R): -3.307 -0.062 -0.108 1.607 -1.323 -0.239 RESID 128 (E): -0.862 0.109 2.151 0.480 ----- 0.641 RESID 129 (F): 0.395 -0.000 -0.764 1.485 ----- 0.323 RESID 130 (F): -0.489 -0.175 -1.450 0.495 ----- 0.219 RESID 131 (N): -1.876 -0.049 0.452 -1.458 ----- 0.369 RESID 132 (A): -1.855 -0.072 -1.141 -0.445 -0.333 -0.208 RESID 133 (I): -1.344 -0.787 2.272 0.227 0.282 -0.060 RESID 134 (I): 2.575 0.088 0.304 -0.012 -1.951 0.655 RESID 135 (A): -0.890 0.093 -0.203 -1.233 -0.959 -1.013 RESID 136 (G): 1.368 ----- 1.333 0.552 ----- 0.074 RESID 137 (K): -3.116 -0.526 -1.093 0.899 -2.092 -0.022 RESID 138 (D): -5.980 -0.826 -2.078 -2.497 -3.910 0.229 RESID 139 (V): 2.762 -0.193 -0.112 0.952 -1.010 -0.845 RESID 140 (D): 1.877 ----- -0.429 -1.501 -1.106 -0.206 RESID 141 (P): ----- 0.312 0.798 0.576 -0.760 ----- RESID 142 (S): 0.231 0.220 0.372 -2.133 0.175 0.077 RESID 143 (W): 0.661 0.012 -0.731 -2.690 -2.824 0.655 RESID 144 (K): 2.238 -0.909 -1.141 -0.634 -1.751 -1.339 RESID 145 (K): -2.710 -0.731 0.121 0.776 -1.240 -0.268 RESID 146 (A): -4.705 -0.104 0.228 -0.809 -0.395 -0.798 RESID 147 (I): -0.125 0.152 0.707 0.511 0.257 -1.318 RESID 148 (Y): 2.187 0.413 0.048 -2.792 -1.871 0.043 RESID 149 (K): -4.352 ----- -0.901 -0.442 -0.719 -0.747 RESID 150 (V): 0.716 -0.054 1.660 -0.312 -1.983 -0.642 RESID 151 (I): 4.087 ----- 3.840 -1.047 -4.611 0.139 RESID 152 (C): -1.932 -0.249 -1.694 2.003 7.669 0.405 RESID 153 (K): -2.671 ----- 0.598 -2.449 -0.873 -1.350 RESID 154 (L): 5.547 0.010 1.464 0.131 -1.730 0.402 RESID 155 (D): 0.935 ----- 1.311 0.973 -1.328 -0.171 RESID 156 (S): -3.382 0.166 0.123 -0.430 -0.270 0.656 RESID 157 (E): -0.152 -0.717 -0.263 1.772 -2.043 -0.068 RESID 158 (V): 7.020 -0.780 2.252 -0.103 0.564 0.634 RESID 159 (P): ----- 0.278 -0.360 0.515 0.656 ----- RESID 160 (E): 2.076 0.106 3.117 1.168 -0.907 0.010 RESID 161 (I): 2.202 -0.139 1.719 1.938 -2.269 1.084 RESID 162 (F): -8.158 ----- -0.777 0.384 -0.522 -0.851 RESID 163 (K): -1.740 ----- 1.726 -0.052 -0.961 -0.065 RESID 164 (S): 0.681 ----- ----- -1.047 -0.931 0.121 RESID 165 (P): ----- 0.231 1.048 -0.058 -0.428 ----- RESID 166 (N): -1.817 0.678 -0.724 -3.096 0.347 -0.624 RESID 167 (C): -2.916 -0.380 -0.878 -0.322 0.376 -0.838 RESID 168 (L): -0.998 -0.343 0.662 0.963 -1.310 0.154 RESID 169 (Q): -3.261 0.058 -0.097 -0.750 -0.821 0.009 RESID 170 (E): -2.565 0.071 -0.423 -1.469 ----- -0.329 RESID 171 (L): 0.113 0.066 -0.103 -0.846 1.665 0.240 RESID 172 (L): -0.252 0.305 0.319 -0.889 1.452 -0.235 RESID 173 (H): 0.357 ----- 5.196 0.849 -2.046 0.061 DATA CS_STAT_INFO N RMS: 3.926 ppm Count: 144 Average Difference: 0.468 +/- 3.912 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 104 Average Difference: 0.073 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.330 ppm Count: 141 Average Difference: -0.039 +/- 1.334 ppm DATA CS_STAT_INFO CA RMS: 1.771 ppm Count: 148 Average Difference: 0.210 +/- 1.764 ppm DATA CS_STAT_INFO CB RMS: 2.007 ppm Count: 112 Average Difference: 0.642 +/- 1.910 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 144 Average Difference: 0.042 +/- 0.702 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 121.291 3.876 RESID 12 (A): C 177.566 177.566 176.352 1.214 RESID 12 (A): CA 52.067 52.067 51.833 0.234 RESID 12 (A): CB 18.456 18.456 19.496 -1.040 RESID 12 (A): H 8.311 8.311 8.122 0.189 RESID 13 (M): N 119.278 119.278 120.973 -1.695 RESID 13 (M): C 176.325 176.325 175.928 0.397 RESID 13 (M): CA 54.992 54.992 56.526 -1.534 RESID 13 (M): CB 32.308 32.308 35.064 -2.756 RESID 13 (M): H 8.269 8.269 8.918 -0.649 RESID 14 (Q): N 120.869 120.869 121.311 -0.442 RESID 14 (Q): HA 4.399 4.399 4.454 -0.055 RESID 14 (Q): C 175.644 175.644 174.600 1.044 RESID 14 (Q): CA 55.139 55.139 55.001 0.138 RESID 14 (Q): CB 29.051 29.051 29.116 -0.065 RESID 14 (Q): H 8.501 8.501 8.246 0.255 RESID 15 (E): N 122.042 122.042 125.220 -3.178 RESID 15 (E): C 176.242 176.242 176.412 -0.170 RESID 15 (E): CA 56.064 56.064 55.488 0.576 RESID 15 (E): CB 29.302 29.302 30.176 -0.874 RESID 15 (E): H 8.547 8.547 8.515 0.032 RESID 16 (G): N 108.821 108.821 110.813 -1.992 RESID 16 (G): C 172.949 172.949 174.383 -1.434 RESID 16 (G): CA 44.227 44.227 45.283 -1.056 RESID 16 (G): H 8.100 8.100 8.560 -0.460 RESID 17 (L): N 120.315 120.315 119.843 0.472 RESID 17 (L): C 177.334 177.334 177.199 0.135 RESID 17 (L): CA 53.544 53.544 53.902 -0.358 RESID 17 (L): CB 42.140 42.140 41.550 0.590 RESID 17 (L): H 8.222 8.222 7.599 0.623 RESID 18 (S): N 126.547 126.547 116.790 9.757 RESID 18 (S): CA 56.851 56.851 60.681 -3.830 RESID 18 (S): CB 64.636 64.636 62.630 2.006 RESID 18 (S): H 11.627 11.627 8.363 3.264 RESID 19 (P): C 175.118 175.118 176.033 -0.915 RESID 20 (N): N 121.372 121.372 119.921 1.451 RESID 20 (N): H 8.172 8.172 8.386 -0.214 RESID 25 (A): CB 18.020 18.020 18.833 -0.813 RESID 26 (K): N 118.490 118.490 119.328 -0.838 RESID 26 (K): CA 56.146 56.146 59.464 -3.318 RESID 26 (K): H 6.794 6.794 7.876 -1.082 RESID 31 (Y): HA 4.398 4.398 4.533 -0.135 RESID 31 (Y): C 173.714 173.714 176.827 -3.113 RESID 31 (Y): CA 59.757 59.757 61.222 -1.465 RESID 32 (T): N 111.928 111.928 111.814 0.114 RESID 32 (T): HA 4.209 4.209 4.855 -0.646 RESID 32 (T): C 171.061 171.061 174.577 -3.516 RESID 32 (T): CA 56.905 56.905 60.522 -3.617 RESID 32 (T): CB 69.707 69.707 70.015 -0.308 RESID 32 (T): H 8.237 8.237 7.880 0.357 RESID 33 (R): N 124.856 124.856 123.947 0.909 RESID 33 (R): C 176.451 176.451 176.254 0.197 RESID 33 (R): CA 55.627 55.627 54.286 1.341 RESID 33 (R): CB 29.861 29.861 31.560 -1.699 RESID 33 (R): H 9.159 9.159 8.580 0.579 RESID 34 (Y): N 117.908 117.908 122.345 -4.437 RESID 34 (Y): CA 55.320 55.320 58.390 -3.070 RESID 34 (Y): H 8.995 8.995 7.690 1.305 RESID 35 (P): C 177.280 177.280 177.844 -0.564 RESID 36 (S): N 116.410 116.410 120.284 -3.874 RESID 36 (S): C 178.938 178.938 176.364 2.574 RESID 36 (S): CA 64.815 64.815 62.132 2.683 RESID 36 (S): H 8.106 8.106 8.976 -0.870 RESID 37 (S): N 117.488 117.488 118.814 -1.326 RESID 37 (S): C 177.698 177.698 176.667 1.031 RESID 37 (S): CA 61.357 61.357 61.580 -0.223 RESID 37 (S): CB 68.118 68.118 62.399 5.719 RESID 37 (S): H 8.169 8.169 8.417 -0.248 RESID 38 (N): N 115.638 115.638 121.111 -5.473 RESID 38 (N): HA 4.259 4.259 4.431 -0.172 RESID 38 (N): C 177.868 177.868 177.478 0.390 RESID 38 (N): CA 55.907 55.907 55.925 -0.018 RESID 38 (N): CB 37.230 37.230 38.328 -1.098 RESID 38 (N): H 8.284 8.284 7.948 0.336 RESID 39 (M): N 121.352 121.352 118.363 2.989 RESID 39 (M): HA 4.170 4.170 3.584 0.586 RESID 39 (M): C 179.068 179.068 178.652 0.416 RESID 39 (M): CA 58.751 58.751 58.438 0.313 RESID 39 (M): CB 31.850 31.850 32.444 -0.594 RESID 39 (M): H 7.857 7.857 7.551 0.306 RESID 40 (L): N 118.936 118.936 122.863 -3.927 RESID 40 (L): HA 4.139 4.139 4.594 -0.455 RESID 40 (L): C 178.700 178.700 178.952 -0.252 RESID 40 (L): CA 58.455 58.455 58.914 -0.459 RESID 40 (L): CB 40.304 40.304 41.814 -1.510 RESID 40 (L): H 8.167 8.167 8.379 -0.212 RESID 41 (K): N 116.791 116.791 116.339 0.452 RESID 41 (K): HA 3.475 3.475 4.339 -0.864 RESID 41 (K): C 178.793 178.793 179.034 -0.241 RESID 41 (K): CA 59.161 59.161 58.256 0.905 RESID 41 (K): CB 30.992 30.992 31.706 -0.714 RESID 41 (K): H 7.632 7.632 7.990 -0.358 RESID 42 (T): N 112.819 112.819 115.484 -2.665 RESID 42 (T): HA 4.230 4.230 4.123 0.107 RESID 42 (T): C 176.142 176.142 175.744 0.398 RESID 42 (T): CA 65.107 65.107 65.650 -0.543 RESID 42 (T): CB 68.306 68.306 68.986 -0.679 RESID 42 (T): H 7.469 7.469 8.074 -0.605 RESID 43 (Y): N 118.565 118.565 117.279 1.286 RESID 43 (Y): HA 4.204 4.204 4.344 -0.140 RESID 43 (Y): C 174.240 174.240 176.964 -2.724 RESID 43 (Y): CA 60.886 60.886 57.700 3.186 RESID 43 (Y): CB 38.165 38.165 38.598 -0.433 RESID 43 (Y): H 7.978 7.978 7.463 0.515 RESID 44 (F): N 120.980 120.980 118.421 2.559 RESID 44 (F): HA 4.920 4.920 4.670 0.250 RESID 44 (F): C 176.436 176.436 175.595 0.841 RESID 44 (F): CA 56.672 56.672 58.327 -1.655 RESID 44 (F): CB 36.570 36.570 37.105 -0.535 RESID 44 (F): H 7.955 7.955 8.064 -0.109 RESID 45 (S): N 113.407 113.407 117.739 -4.332 RESID 45 (S): HA 4.373 4.373 4.499 -0.126 RESID 45 (S): C 174.424 174.424 175.439 -1.015 RESID 45 (S): CA 61.037 61.037 60.624 0.413 RESID 45 (S): CB 62.711 62.711 64.091 -1.379 RESID 45 (S): H 7.932 7.932 8.013 -0.081 RESID 46 (D): N 118.099 118.099 120.541 -2.442 RESID 46 (D): HA 4.572 4.572 4.579 -0.007 RESID 46 (D): C 174.866 174.866 175.941 -1.075 RESID 46 (D): CA 53.602 53.602 56.042 -2.440 RESID 46 (D): CB 38.992 38.992 41.157 -2.164 RESID 46 (D): H 9.889 9.889 8.653 1.236 RESID 47 (V): N 121.496 121.496 119.460 2.036 RESID 47 (V): HA 4.058 4.058 3.714 0.344 RESID 47 (V): C 174.676 174.676 175.543 -0.867 RESID 47 (V): CA 61.006 61.006 62.628 -1.622 RESID 47 (V): CB 32.110 32.110 30.735 1.375 RESID 47 (V): H 7.781 7.781 7.636 0.145 RESID 48 (K): N 126.100 126.100 126.544 -0.444 RESID 48 (K): HA 4.402 4.402 4.072 0.330 RESID 48 (K): C 175.564 175.564 176.465 -0.901 RESID 48 (K): CA 54.874 54.874 56.643 -1.769 RESID 48 (K): CB 30.189 30.189 32.473 -2.284 RESID 48 (K): H 8.245 8.245 8.342 -0.097 RESID 49 (F): N 125.341 125.341 114.160 11.181 RESID 49 (F): HA 3.813 3.813 4.136 -0.323 RESID 49 (F): C 175.708 175.708 174.413 1.295 RESID 49 (F): CA 60.861 60.861 57.318 3.543 RESID 49 (F): CB 38.616 38.616 36.190 2.426 RESID 49 (F): H 8.626 8.626 7.535 1.091 RESID 50 (N): N 115.408 115.408 119.300 -3.892 RESID 50 (N): C 176.072 176.072 176.752 -0.680 RESID 50 (N): CA 51.730 51.730 52.631 -0.901 RESID 50 (N): H 7.030 7.030 8.025 -0.995 RESID 51 (R): N 122.706 122.706 125.709 -3.003 RESID 51 (R): CA 59.534 59.534 59.016 0.518 RESID 51 (R): H 7.790 7.790 8.897 -1.107 RESID 52 (C): N 117.340 117.340 115.063 2.277 RESID 52 (C): HA 4.108 4.108 4.420 -0.312 RESID 52 (C): C 178.200 178.200 177.135 1.065 RESID 52 (C): CA 61.143 61.143 61.323 -0.180 RESID 52 (C): H 7.681 7.681 8.131 -0.450 RESID 53 (I): N 122.321 122.321 118.637 3.684 RESID 53 (I): HA 3.588 3.588 4.107 -0.519 RESID 53 (I): C 177.492 177.492 177.313 0.179 RESID 53 (I): CA 64.109 64.109 63.710 0.399 RESID 53 (I): CB 37.603 37.603 37.392 0.212 RESID 53 (I): H 8.035 8.035 7.380 0.655 RESID 54 (T): C 175.903 175.903 176.419 -0.516 RESID 54 (T): CA 67.308 67.308 67.369 -0.061 RESID 55 (S): N 113.819 113.819 116.842 -3.023 RESID 55 (S): H 7.844 7.844 8.065 -0.221 RESID 56 (Q): C 179.792 179.792 177.635 2.157 RESID 57 (L): N 116.701 116.701 120.684 -3.983 RESID 57 (L): HA 4.519 4.519 2.385 2.134 RESID 57 (L): C 178.775 178.775 178.126 0.649 RESID 57 (L): CA 55.232 55.232 57.100 -1.868 RESID 57 (L): CB 37.131 37.131 41.485 -4.354 RESID 57 (L): H 8.267 8.267 7.454 0.813 RESID 58 (I): N 122.522 122.522 117.846 4.676 RESID 58 (I): HA 4.640 4.640 3.418 1.222 RESID 58 (I): C 177.380 177.380 177.724 -0.344 RESID 58 (I): CA 62.163 62.163 64.793 -2.630 RESID 58 (I): CB 30.657 30.657 37.497 -6.840 RESID 58 (I): H 8.111 8.111 7.885 0.226 RESID 59 (K): N 121.002 121.002 121.453 -0.451 RESID 59 (K): C 177.600 177.600 178.611 -1.011 RESID 59 (K): CA 57.570 57.570 58.836 -1.266 RESID 59 (K): CB 39.101 39.101 31.702 7.399 RESID 59 (K): H 7.432 7.432 7.631 -0.199 RESID 60 (W): N 118.679 118.679 118.540 0.139 RESID 60 (W): HA 3.739 3.739 3.992 -0.253 RESID 60 (W): C 178.246 178.246 178.605 -0.359 RESID 60 (W): CA 59.818 59.818 58.278 1.540 RESID 60 (W): CB 31.851 31.851 28.078 3.773 RESID 60 (W): H 7.565 7.565 7.457 0.108 RESID 61 (F): N 118.005 118.005 116.944 1.061 RESID 61 (F): HA 3.882 3.882 3.324 0.558 RESID 61 (F): CA 60.054 60.054 59.689 0.365 RESID 61 (F): H 7.819 7.819 8.339 -0.520 RESID 62 (S): N 121.144 121.144 114.385 6.759 RESID 62 (S): C 177.840 177.840 176.912 0.928 RESID 62 (S): CA 55.892 55.892 61.620 -5.728 RESID 62 (S): H 8.878 8.878 8.301 0.577 RESID 63 (N): N 115.303 115.303 121.524 -6.221 RESID 63 (N): C 177.222 177.222 177.273 -0.051 RESID 63 (N): CA 60.467 60.467 56.328 4.139 RESID 63 (N): H 8.001 8.001 8.021 -0.020 RESID 64 (F): N 112.571 112.571 119.132 -6.561 RESID 64 (F): CA 56.453 56.453 59.574 -3.121 RESID 64 (F): H 7.082 7.082 8.092 -1.010 RESID 65 (R): N 116.695 116.695 120.411 -3.716 RESID 65 (R): CA 59.590 59.590 59.376 0.214 RESID 65 (R): H 8.091 8.091 8.609 -0.518 RESID 66 (E): N 121.653 121.653 120.224 1.429 RESID 66 (E): HA 4.739 4.739 4.260 0.479 RESID 66 (E): C 174.621 174.621 179.310 -4.689 RESID 66 (E): CA 59.583 59.583 59.781 -0.198 RESID 66 (E): H 7.597 7.597 8.257 -0.660 RESID 67 (F): N 111.578 111.578 118.578 -7.000 RESID 67 (F): C 176.164 176.164 178.119 -1.955 RESID 67 (F): CA 61.156 61.156 61.510 -0.354 RESID 67 (F): H 7.067 7.067 8.574 -1.507 RESID 68 (Y): N 119.370 119.370 121.292 -1.922 RESID 68 (Y): C 176.844 176.844 177.897 -1.053 RESID 68 (Y): CA 61.758 61.758 61.961 -0.203 RESID 68 (Y): H 7.442 7.442 8.635 -1.193 RESID 69 (Y): N 116.047 116.047 119.022 -2.975 RESID 69 (Y): HA 4.086 4.086 4.103 -0.017 RESID 69 (Y): C 180.328 180.328 177.588 2.740 RESID 69 (Y): CA 61.528 61.528 62.417 -0.889 RESID 69 (Y): H 9.127 9.127 8.474 0.653 RESID 70 (I): N 124.738 124.738 119.153 5.585 RESID 70 (I): HA 3.828 3.828 3.502 0.326 RESID 70 (I): C 179.585 179.585 178.017 1.568 RESID 70 (I): CA 65.787 65.787 64.515 1.272 RESID 70 (I): CB 36.435 36.435 37.514 -1.079 RESID 70 (I): H 8.631 8.631 8.412 0.219 RESID 71 (Q): N 117.940 117.940 118.533 -0.593 RESID 71 (Q): HA 3.826 3.826 3.482 0.344 RESID 71 (Q): C 178.192 178.192 178.244 -0.052 RESID 71 (Q): CA 57.779 57.779 58.560 -0.782 RESID 71 (Q): H 7.738 7.738 7.759 -0.021 RESID 72 (M): N 117.353 117.353 118.295 -0.942 RESID 72 (M): HA 4.112 4.112 3.970 0.142 RESID 72 (M): C 177.203 177.203 178.124 -0.921 RESID 72 (M): CA 57.272 57.272 57.512 -0.240 RESID 72 (M): H 7.844 7.844 7.984 -0.140 RESID 73 (E): N 117.858 117.858 118.387 -0.529 RESID 73 (E): HA 3.572 3.572 2.868 0.704 RESID 73 (E): C 177.344 177.344 178.347 -1.003 RESID 73 (E): CA 60.324 60.324 58.624 1.700 RESID 73 (E): H 7.503 7.503 7.566 -0.063 RESID 74 (K): N 118.716 118.716 120.526 -1.810 RESID 74 (K): HA 3.867 3.867 3.865 0.002 RESID 74 (K): C 180.077 180.077 179.010 1.067 RESID 74 (K): CA 59.754 59.754 58.443 1.311 RESID 74 (K): H 7.912 7.912 7.357 0.555 RESID 75 (Y): N 117.309 117.309 118.895 -1.586 RESID 75 (Y): HA 4.085 4.085 4.338 -0.253 RESID 75 (Y): C 178.874 178.874 178.673 0.201 RESID 75 (Y): CA 63.306 63.306 59.132 4.174 RESID 75 (Y): H 8.421 8.421 7.789 0.632 RESID 76 (A): N 125.392 125.392 120.986 4.406 RESID 76 (A): HA 4.221 4.221 4.081 0.140 RESID 76 (A): C 178.850 178.850 179.126 -0.276 RESID 76 (A): CA 56.280 56.280 55.315 0.965 RESID 76 (A): CB 18.687 18.687 18.351 0.336 RESID 76 (A): H 8.553 8.553 8.236 0.317 RESID 77 (R): N 115.067 115.067 118.508 -3.441 RESID 77 (R): HA 3.935 3.935 3.952 -0.017 RESID 77 (R): C 179.341 179.341 178.236 1.105 RESID 77 (R): CA 60.499 60.499 59.056 1.443 RESID 77 (R): H 8.471 8.471 8.081 0.390 RESID 78 (Q): N 120.107 120.107 119.353 0.754 RESID 78 (Q): HA 3.921 3.921 4.124 -0.203 RESID 78 (Q): C 177.289 177.289 177.904 -0.615 RESID 78 (Q): CA 58.619 58.619 58.805 -0.186 RESID 78 (Q): CB 27.752 27.752 28.648 -0.896 RESID 78 (Q): H 8.142 8.142 8.316 -0.174 RESID 79 (A): N 120.809 120.809 123.396 -2.587 RESID 79 (A): HA 4.308 4.308 4.047 0.261 RESID 79 (A): C 179.924 179.924 179.610 0.314 RESID 79 (A): CA 54.970 54.970 55.489 -0.519 RESID 79 (A): CB 17.064 17.064 18.548 -1.484 RESID 79 (A): H 7.811 7.811 8.009 -0.198 RESID 80 (I): N 118.524 118.524 117.959 0.565 RESID 80 (I): HA 3.894 3.894 3.662 0.232 RESID 80 (I): C 181.268 181.268 178.090 3.178 RESID 80 (I): CA 64.841 64.841 63.810 1.031 RESID 80 (I): CB 37.125 37.125 36.535 0.590 RESID 80 (I): H 7.837 7.837 7.999 -0.162 RESID 81 (N): N 121.233 121.233 118.313 2.920 RESID 81 (N): HA 4.398 4.398 4.417 -0.019 RESID 81 (N): C 176.546 176.546 176.971 -0.425 RESID 81 (N): CA 55.892 55.892 55.835 0.057 RESID 81 (N): CB 37.603 37.603 38.840 -1.237 RESID 81 (N): H 8.262 8.262 8.057 0.205 RESID 82 (D): N 119.240 119.240 117.645 1.595 RESID 82 (D): HA 4.666 4.666 4.593 0.073 RESID 82 (D): C 176.767 176.767 177.166 -0.399 RESID 82 (D): CA 54.771 54.771 54.750 0.021 RESID 82 (D): CB 40.121 40.121 41.783 -1.662 RESID 82 (D): H 8.316 8.316 8.046 0.270 RESID 83 (G): N 106.913 106.913 106.150 0.763 RESID 83 (G): C 174.601 174.601 174.629 -0.028 RESID 83 (G): CA 45.214 45.214 44.930 0.284 RESID 83 (G): H 7.810 7.810 8.013 -0.203 RESID 84 (V): N 122.981 122.981 121.115 1.866 RESID 84 (V): HA 3.850 3.850 4.030 -0.180 RESID 84 (V): C 177.265 177.265 176.015 1.250 RESID 84 (V): CA 64.270 64.270 63.377 0.892 RESID 84 (V): CB 30.471 30.471 32.235 -1.764 RESID 84 (V): H 8.157 8.157 7.641 0.516 RESID 85 (T): N 115.232 115.232 117.493 -2.261 RESID 85 (T): HA 4.716 4.716 4.776 -0.060 RESID 85 (T): C 174.489 174.489 174.405 0.084 RESID 85 (T): CA 61.618 61.618 61.589 0.029 RESID 85 (T): CB 70.081 70.081 69.376 0.705 RESID 85 (T): H 8.890 8.890 8.299 0.591 RESID 86 (S): N 117.009 117.009 118.219 -1.210 RESID 86 (S): HA 5.046 5.046 4.632 0.414 RESID 86 (S): C 174.473 174.473 175.090 -0.617 RESID 86 (S): CA 55.922 55.922 56.852 -0.930 RESID 86 (S): CB 64.385 64.385 64.076 0.309 RESID 86 (S): H 7.704 7.704 7.809 -0.105 RESID 87 (T): N 118.634 118.634 117.326 1.308 RESID 87 (T): HA 4.065 4.065 3.977 0.088 RESID 87 (T): C 176.047 176.047 175.403 0.644 RESID 87 (T): CA 64.983 64.983 64.535 0.448 RESID 87 (T): CB 68.045 68.045 68.769 -0.724 RESID 87 (T): H 8.711 8.711 8.530 0.181 RESID 88 (E): N 117.889 117.889 118.861 -0.972 RESID 88 (E): HA 3.881 3.881 4.092 -0.211 RESID 88 (E): C 177.146 177.146 177.012 0.134 RESID 88 (E): CA 57.814 57.814 58.014 -0.200 RESID 88 (E): CB 28.050 28.050 28.630 -0.580 RESID 88 (E): H 8.152 8.152 8.503 -0.351 RESID 89 (E): N 115.617 115.617 117.585 -1.968 RESID 89 (E): HA 4.149 4.149 4.299 -0.150 RESID 89 (E): C 176.192 176.192 177.140 -0.948 RESID 89 (E): CA 56.133 56.133 56.898 -0.765 RESID 89 (E): CB 29.415 29.415 30.304 -0.889 RESID 89 (E): H 7.311 7.311 7.528 -0.217 RESID 90 (L): N 120.870 120.870 118.765 2.105 RESID 90 (L): HA 4.439 4.439 4.204 0.235 RESID 90 (L): C 175.267 175.267 176.508 -1.241 RESID 90 (L): CA 53.504 53.504 55.730 -2.226 RESID 90 (L): CB 40.479 40.479 43.453 -2.974 RESID 90 (L): H 7.311 7.311 7.437 -0.126 RESID 91 (S): N 118.376 118.376 110.368 8.008 RESID 91 (S): HA 4.747 4.747 4.459 0.288 RESID 91 (S): C 173.332 173.332 172.662 0.670 RESID 91 (S): CA 56.314 56.314 58.636 -2.322 RESID 91 (S): CB 64.615 64.615 63.970 0.645 RESID 91 (S): H 8.221 8.221 7.570 0.651 RESID 92 (I): N 122.247 122.247 122.176 0.071 RESID 92 (I): HA 4.537 4.537 4.440 0.097 RESID 92 (I): C 174.059 174.059 176.716 -2.657 RESID 92 (I): CA 59.881 59.881 58.492 1.389 RESID 92 (I): CB 37.820 37.820 41.960 -4.140 RESID 92 (I): H 8.570 8.570 7.717 0.853 RESID 93 (T): N 116.069 116.069 119.253 -3.184 RESID 93 (T): HA 4.580 4.580 4.213 0.367 RESID 93 (T): C 175.049 175.049 175.240 -0.191 RESID 93 (T): CA 58.988 58.988 64.851 -5.863 RESID 93 (T): CB 71.362 71.362 69.094 2.268 RESID 93 (T): H 7.224 7.224 8.560 -1.336 RESID 94 (R): N 116.595 116.595 117.423 -0.828 RESID 94 (R): HA 3.077 3.077 3.888 -0.811 RESID 94 (R): C 175.076 175.076 175.591 -0.515 RESID 94 (R): CA 57.119 57.119 58.340 -1.221 RESID 94 (R): CB 27.838 27.838 27.895 -0.057 RESID 94 (R): H 8.596 8.596 9.065 -0.469 RESID 95 (D): N 113.735 113.735 122.411 -8.676 RESID 95 (D): HA 4.765 4.765 4.751 0.014 RESID 95 (D): C 175.876 175.876 176.950 -1.074 RESID 95 (D): CA 53.156 53.156 54.755 -1.599 RESID 95 (D): CB 41.166 41.166 40.756 0.410 RESID 95 (D): H 7.607 7.607 7.905 -0.298 RESID 96 (C): N 116.012 116.012 122.548 -6.536 RESID 96 (C): C 174.361 174.361 176.162 -1.801 RESID 96 (C): CA 56.562 56.562 62.583 -6.021 RESID 96 (C): CB 29.416 29.416 27.437 1.979 RESID 96 (C): H 7.094 7.094 8.209 -1.115 RESID 97 (E): N 123.087 123.087 120.317 2.770 RESID 97 (E): C 178.748 178.748 178.054 0.694 RESID 97 (E): CA 59.912 59.912 59.164 0.748 RESID 97 (E): CB 29.195 29.195 29.129 0.066 RESID 97 (E): H 9.003 9.003 8.259 0.744 RESID 98 (L): N 120.942 120.942 120.851 0.091 RESID 98 (L): HA 3.614 3.614 4.069 -0.455 RESID 98 (L): C 177.796 177.796 178.589 -0.793 RESID 98 (L): CA 58.090 58.090 57.605 0.485 RESID 98 (L): CB 39.778 39.778 41.696 -1.917 RESID 98 (L): H 8.656 8.656 7.670 0.986 RESID 99 (Y): N 118.313 118.313 118.802 -0.489 RESID 99 (Y): C 177.077 177.077 178.402 -1.325 RESID 99 (Y): CA 62.622 62.622 62.029 0.593 RESID 99 (Y): CB 38.742 38.742 37.684 1.058 RESID 99 (Y): H 7.522 7.522 8.423 -0.901 RESID 100 (R): N 118.101 118.101 118.755 -0.654 RESID 100 (R): C 178.616 178.616 178.826 -0.210 RESID 100 (R): CA 59.915 59.915 57.640 2.275 RESID 100 (R): CB 29.100 29.100 29.489 -0.389 RESID 100 (R): H 8.243 8.243 8.259 -0.016 RESID 101 (A): N 120.972 120.972 123.780 -2.808 RESID 101 (A): HA 4.145 4.145 4.186 -0.041 RESID 101 (A): C 181.359 181.359 179.523 1.836 RESID 101 (A): CA 55.057 55.057 55.247 -0.190 RESID 101 (A): CB 17.543 17.543 18.552 -1.009 RESID 101 (A): H 8.352 8.352 7.999 0.353 RESID 102 (L): N 115.683 115.683 118.780 -3.097 RESID 102 (L): HA 4.333 4.333 4.098 0.235 RESID 102 (L): C 178.583 178.583 179.246 -0.663 RESID 102 (L): CA 57.634 57.634 57.847 -0.213 RESID 102 (L): CB 41.716 41.716 41.240 0.476 RESID 102 (L): H 7.960 7.960 8.326 -0.366 RESID 103 (N): N 118.957 118.957 118.578 0.379 RESID 103 (N): C 177.470 177.470 177.379 0.091 RESID 103 (N): CA 56.974 56.974 56.406 0.568 RESID 103 (N): CB 38.140 38.140 38.699 -0.559 RESID 103 (N): H 9.301 9.301 8.188 1.113 RESID 104 (M): N 113.763 113.763 117.531 -3.768 RESID 104 (M): CA 57.362 57.362 58.142 -0.780 RESID 104 (M): CB 31.895 31.895 32.843 -0.948 RESID 104 (M): H 8.332 8.332 8.026 0.306 RESID 105 (H): N 116.024 116.024 117.526 -1.502 RESID 105 (H): HA 3.764 3.764 4.543 -0.779 RESID 105 (H): C 176.939 176.939 176.719 0.220 RESID 105 (H): CA 59.069 59.069 59.070 -0.001 RESID 105 (H): H 7.156 7.156 8.239 -1.083 RESID 106 (Y): N 113.161 113.161 118.254 -5.093 RESID 106 (Y): C 173.767 173.767 175.648 -1.881 RESID 106 (Y): CA 58.488 58.488 61.045 -2.558 RESID 106 (Y): CB 38.225 38.225 39.779 -1.554 RESID 106 (Y): H 7.204 7.204 8.463 -1.259 RESID 107 (N): N 118.875 118.875 110.627 8.248 RESID 107 (N): HA 3.922 3.922 4.902 -0.980 RESID 107 (N): C 175.815 175.815 172.940 2.875 RESID 107 (N): CA 51.233 51.233 53.214 -1.981 RESID 107 (N): CB 38.142 38.142 39.811 -1.669 RESID 107 (N): H 8.127 8.127 8.217 -0.090 RESID 108 (K): N 122.850 122.850 118.249 4.601 RESID 108 (K): HA 3.954 3.954 4.697 -0.743 RESID 108 (K): C 177.586 177.586 176.648 0.938 RESID 108 (K): CA 59.749 59.749 55.480 4.269 RESID 108 (K): CB 31.498 31.498 32.781 -1.283 RESID 108 (K): H 7.772 7.772 8.553 -0.781 RESID 109 (A): N 118.054 118.054 121.282 -3.228 RESID 109 (A): HA 4.137 4.137 4.162 -0.025 RESID 109 (A): C 177.889 177.889 177.787 0.102 RESID 109 (A): CA 52.299 52.299 53.109 -0.810 RESID 109 (A): CB 17.787 17.787 18.739 -0.952 RESID 109 (A): H 8.307 8.307 7.956 0.351 RESID 110 (N): N 115.542 115.542 117.568 -2.026 RESID 110 (N): HA 4.480 4.480 4.263 0.217 RESID 110 (N): C 174.277 174.277 175.187 -0.910 RESID 110 (N): CA 53.504 53.504 53.092 0.412 RESID 110 (N): CB 37.283 37.283 38.301 -1.018 RESID 110 (N): H 8.353 8.353 7.896 0.457 RESID 111 (D): N 114.692 114.692 123.868 -9.176 RESID 111 (D): HA 4.485 4.485 4.270 0.215 RESID 111 (D): C 174.868 174.868 176.306 -1.438 RESID 111 (D): CA 53.227 53.227 56.430 -3.203 RESID 111 (D): CB 39.228 39.228 41.246 -2.018 RESID 111 (D): H 8.297 8.297 8.313 -0.016 RESID 112 (F): N 120.927 120.927 116.822 4.105 RESID 112 (F): HA 4.752 4.752 4.670 0.082 RESID 112 (F): C 174.633 174.633 176.259 -1.626 RESID 112 (F): CA 56.346 56.346 56.919 -0.573 RESID 112 (F): H 7.784 7.784 7.575 0.209 RESID 113 (E): N 128.111 128.111 119.699 8.412 RESID 113 (E): HA 4.011 4.011 4.031 -0.020 RESID 113 (E): C 173.502 173.502 176.187 -2.685 RESID 113 (E): CA 55.100 55.100 58.871 -3.771 RESID 113 (E): H 7.752 7.752 8.821 -1.069 RESID 114 (V): N 129.326 129.326 111.074 18.252 RESID 114 (V): HA 3.241 3.241 4.186 -0.945 RESID 114 (V): CA 60.838 60.838 58.504 2.334 RESID 114 (V): CB 32.609 32.609 33.102 -0.493 RESID 114 (V): H 8.008 8.008 7.467 0.541 RESID 115 (P): HA 4.429 4.429 4.229 0.200 RESID 115 (P): C 177.421 177.421 177.475 -0.054 RESID 115 (P): CA 61.882 61.882 62.428 -0.546 RESID 115 (P): CB 30.974 30.974 32.309 -1.335 RESID 116 (E): N 123.936 123.936 123.703 0.233 RESID 116 (E): C 179.034 179.034 178.458 0.576 RESID 116 (E): CA 58.913 58.913 60.496 -1.583 RESID 116 (E): CB 28.378 28.378 29.712 -1.334 RESID 116 (E): H 8.757 8.757 8.797 -0.040 RESID 117 (R): N 116.943 116.943 117.403 -0.460 RESID 117 (R): C 177.570 177.570 178.625 -1.055 RESID 117 (R): CA 57.033 57.033 58.767 -1.734 RESID 117 (R): CB 28.172 28.172 29.233 -1.061 RESID 117 (R): H 8.733 8.733 8.645 0.088 RESID 118 (F): N 117.528 117.528 120.358 -2.830 RESID 118 (F): HA 4.137 4.137 4.239 -0.102 RESID 118 (F): C 176.992 176.992 177.792 -0.800 RESID 118 (F): CA 61.627 61.627 61.248 0.379 RESID 118 (F): CB 37.386 37.386 38.928 -1.542 RESID 118 (F): H 7.606 7.606 7.353 0.253 RESID 119 (L): N 118.483 118.483 120.052 -1.569 RESID 119 (L): HA 3.684 3.684 3.916 -0.232 RESID 119 (L): C 178.802 178.802 178.749 0.053 RESID 119 (L): CA 59.875 59.875 57.418 2.457 RESID 119 (L): CB 39.453 39.453 40.292 -0.839 RESID 119 (L): H 7.248 7.248 7.924 -0.676 RESID 120 (E): N 117.870 117.870 120.898 -3.028 RESID 120 (E): C 179.932 179.932 179.525 0.407 RESID 120 (E): CA 59.150 59.150 59.575 -0.425 RESID 120 (E): CB 28.878 28.878 29.808 -0.930 RESID 120 (E): H 7.423 7.423 8.171 -0.748 RESID 121 (V): N 120.777 120.777 119.683 1.094 RESID 121 (V): HA 3.545 3.545 3.646 -0.101 RESID 121 (V): C 179.302 179.302 177.616 1.686 RESID 121 (V): CA 66.875 66.875 66.869 0.006 RESID 121 (V): CB 30.823 30.823 31.471 -0.648 RESID 121 (V): H 8.313 8.313 8.221 0.092 RESID 122 (A): N 127.029 127.029 122.813 4.216 RESID 122 (A): HA 4.251 4.251 4.006 0.245 RESID 122 (A): C 178.366 178.366 179.739 -1.373 RESID 122 (A): CA 54.748 54.748 55.122 -0.374 RESID 122 (A): CB 16.565 16.565 18.401 -1.837 RESID 122 (A): H 8.896 8.896 7.724 1.172 RESID 123 (Q): N 119.887 119.887 118.108 1.779 RESID 123 (Q): C 177.908 177.908 178.703 -0.795 RESID 123 (Q): CA 60.671 60.671 58.441 2.231 RESID 123 (Q): H 8.349 8.349 8.070 0.279 RESID 124 (I): N 120.632 120.632 121.065 -0.433 RESID 124 (I): HA 3.651 3.651 3.832 -0.181 RESID 124 (I): C 178.703 178.703 178.275 0.428 RESID 124 (I): CA 65.945 65.945 65.011 0.934 RESID 124 (I): H 8.204 8.204 8.206 -0.002 RESID 125 (T): N 115.084 115.084 116.279 -1.195 RESID 125 (T): C 175.568 175.568 176.850 -1.282 RESID 125 (T): CA 67.872 67.872 66.441 1.431 RESID 125 (T): H 8.399 8.399 8.148 0.251 RESID 126 (L): N 125.011 125.011 122.961 2.050 RESID 126 (L): HA 4.085 4.085 4.281 -0.196 RESID 126 (L): C 178.559 178.559 178.146 0.413 RESID 126 (L): CA 58.843 58.843 58.127 0.716 RESID 126 (L): CB 41.421 41.421 41.723 -0.302 RESID 126 (L): H 8.728 8.728 8.241 0.487 RESID 127 (R): N 117.076 117.076 119.325 -2.249 RESID 127 (R): HA 3.929 3.929 3.942 -0.013 RESID 127 (R): C 177.984 177.984 178.539 -0.555 RESID 127 (R): CA 60.685 60.685 59.839 0.846 RESID 127 (R): CB 28.079 28.079 30.002 -1.923 RESID 127 (R): H 8.213 8.213 8.125 0.088 RESID 128 (E): N 118.617 118.617 119.134 -0.517 RESID 128 (E): HA 4.147 4.147 4.136 0.011 RESID 128 (E): C 181.150 181.150 179.188 1.962 RESID 128 (E): CA 59.508 59.508 58.785 0.723 RESID 128 (E): H 8.478 8.478 8.081 0.397 RESID 129 (F): N 119.267 119.267 120.506 -1.239 RESID 129 (F): HA 4.104 4.104 4.433 -0.329 RESID 129 (F): C 177.170 177.170 177.876 -0.706 RESID 129 (F): CA 63.694 63.694 62.194 1.500 RESID 129 (F): H 8.570 8.570 8.441 0.129 RESID 130 (F): N 118.739 118.739 118.968 -0.229 RESID 130 (F): HA 3.884 3.884 4.021 -0.137 RESID 130 (F): C 175.860 175.860 177.424 -1.564 RESID 130 (F): CA 62.819 62.819 61.963 0.856 RESID 130 (F): H 8.740 8.740 8.679 0.061 RESID 131 (N): N 116.028 116.028 117.947 -1.919 RESID 131 (N): HA 4.373 4.373 4.416 -0.043 RESID 131 (N): C 178.228 178.228 177.759 0.469 RESID 131 (N): CA 55.150 55.150 56.584 -1.433 RESID 131 (N): H 8.864 8.864 8.532 0.332 RESID 132 (A): N 120.922 120.922 122.828 -1.906 RESID 132 (A): HA 4.020 4.020 4.073 -0.053 RESID 132 (A): C 178.515 178.515 179.642 -1.127 RESID 132 (A): CA 54.924 54.924 55.016 -0.092 RESID 132 (A): CB 18.441 18.441 18.668 -0.227 RESID 132 (A): H 7.745 7.745 7.990 -0.245 RESID 133 (I): N 118.200 118.200 119.927 -1.727 RESID 133 (I): HA 3.235 3.235 3.909 -0.674 RESID 133 (I): C 180.606 180.606 177.795 2.811 RESID 133 (I): CA 65.215 65.215 65.377 -0.163 RESID 133 (I): CB 38.291 38.291 38.137 0.154 RESID 133 (I): H 7.999 7.999 8.092 -0.093 RESID 134 (I): N 122.564 122.564 118.555 4.009 RESID 134 (I): HA 3.788 3.788 3.720 0.068 RESID 134 (I): C 177.215 177.215 177.661 -0.446 RESID 134 (I): CA 63.584 63.584 63.319 0.265 RESID 134 (I): CB 35.636 35.636 37.525 -1.889 RESID 134 (I): H 8.670 8.670 7.959 0.711 RESID 135 (A): N 119.989 119.989 120.731 -0.742 RESID 135 (A): HA 4.357 4.357 4.138 0.219 RESID 135 (A): C 177.786 177.786 178.169 -0.383 RESID 135 (A): CA 51.521 51.521 54.028 -2.507 RESID 135 (A): CB 18.839 18.839 19.582 -0.743 RESID 135 (A): H 6.898 6.898 7.865 -0.967 RESID 136 (G): N 107.682 107.682 103.530 4.152 RESID 136 (G): C 176.324 176.324 174.891 1.433 RESID 136 (G): CA 45.469 45.469 44.840 0.629 RESID 136 (G): H 7.913 7.913 7.713 0.200 RESID 137 (K): N 117.213 117.213 118.486 -1.273 RESID 137 (K): HA 4.004 4.004 4.287 -0.283 RESID 137 (K): C 176.616 176.616 174.810 1.806 RESID 137 (K): CA 57.499 57.499 59.089 -1.590 RESID 137 (K): CB 30.927 30.927 31.603 -0.676 RESID 137 (K): H 8.312 8.312 8.482 -0.170 RESID 138 (D): N 113.545 113.545 120.178 -6.633 RESID 138 (D): HA 3.061 3.061 4.774 -1.713 RESID 138 (D): C 174.698 174.698 176.522 -1.824 RESID 138 (D): CA 53.694 53.694 54.941 -1.247 RESID 138 (D): CB 36.008 36.008 39.521 -3.513 RESID 138 (D): H 8.465 8.465 8.470 -0.005 RESID 139 (V): N 115.191 115.191 120.880 -5.689 RESID 139 (V): HA 3.886 3.886 4.029 -0.143 RESID 139 (V): C 175.889 175.889 174.598 1.291 RESID 139 (V): CA 62.793 62.793 60.895 1.898 RESID 139 (V): CB 30.662 30.662 32.882 -2.220 RESID 139 (V): H 6.610 6.610 8.185 -1.575 RESID 140 (D): N 123.363 123.363 117.512 5.851 RESID 140 (D): C 175.234 175.234 174.892 0.342 RESID 140 (D): CA 50.221 50.221 55.386 -5.165 RESID 140 (D): CB 42.254 42.254 39.357 2.897 RESID 140 (D): H 7.553 7.553 7.953 -0.400 RESID 141 (P): HA 4.682 4.682 4.358 0.324 RESID 141 (P): C 178.678 178.678 178.183 0.495 RESID 141 (P): CA 64.532 64.532 64.814 -0.282 RESID 141 (P): CB 31.331 31.331 31.580 -0.249 RESID 142 (S): N 114.421 114.421 115.741 -1.320 RESID 142 (S): HA 4.565 4.565 4.251 0.314 RESID 142 (S): C 176.524 176.524 176.088 0.436 RESID 142 (S): CA 58.711 58.711 61.105 -2.394 RESID 142 (S): CB 62.783 62.783 62.291 0.492 RESID 142 (S): H 8.703 8.703 8.280 0.423 RESID 143 (W): N 123.598 123.598 122.255 1.343 RESID 143 (W): HA 4.136 4.136 4.095 0.041 RESID 143 (W): C 177.113 177.113 177.576 -0.463 RESID 143 (W): CA 59.803 59.803 61.656 -1.853 RESID 143 (W): CB 26.364 26.364 29.300 -2.936 RESID 143 (W): H 8.374 8.374 8.061 0.313 RESID 144 (K): N 119.293 119.293 116.714 2.579 RESID 144 (K): HA 2.719 2.719 3.657 -0.938 RESID 144 (K): C 177.243 177.243 178.351 -1.108 RESID 144 (K): CA 58.851 58.851 59.648 -0.797 RESID 144 (K): CB 29.373 29.373 31.485 -2.111 RESID 144 (K): H 7.196 7.196 8.194 -0.998 RESID 145 (K): N 116.440 116.440 120.140 -3.700 RESID 145 (K): HA 3.490 3.490 4.198 -0.708 RESID 145 (K): C 179.149 179.149 178.886 0.263 RESID 145 (K): CA 59.271 59.271 58.380 0.891 RESID 145 (K): CB 30.521 30.521 31.953 -1.432 RESID 145 (K): H 7.389 7.389 8.009 -0.620 RESID 146 (A): N 118.582 118.582 122.584 -4.002 RESID 146 (A): HA 3.932 3.932 4.122 -0.190 RESID 146 (A): C 179.968 179.968 179.861 0.107 RESID 146 (A): CA 54.241 54.241 55.095 -0.854 RESID 146 (A): CB 17.689 17.689 18.172 -0.483 RESID 146 (A): H 7.112 7.112 8.181 -1.069 RESID 147 (I): N 118.537 118.537 118.974 -0.437 RESID 147 (I): HA 3.642 3.642 3.629 0.013 RESID 147 (I): C 178.919 178.919 178.202 0.717 RESID 147 (I): CA 64.418 64.418 63.535 0.883 RESID 147 (I): CB 36.519 36.519 36.285 0.234 RESID 147 (I): H 6.734 6.734 8.131 -1.397 RESID 148 (Y): N 121.033 121.033 119.111 1.922 RESID 148 (Y): HA 4.489 4.489 4.133 0.356 RESID 148 (Y): C 178.348 178.348 178.566 -0.218 RESID 148 (Y): CA 57.389 57.389 59.812 -2.423 RESID 148 (Y): CB 35.280 35.280 36.922 -1.642 RESID 148 (Y): H 8.126 8.126 8.181 -0.055 RESID 149 (K): N 114.484 114.484 119.881 -5.397 RESID 149 (K): C 178.051 178.051 179.156 -1.105 RESID 149 (K): CA 59.036 59.036 58.880 0.156 RESID 149 (K): CB 31.575 31.575 32.145 -0.570 RESID 149 (K): H 7.364 7.364 7.986 -0.622 RESID 150 (V): N 117.812 117.812 117.230 0.582 RESID 150 (V): HA 3.770 3.770 3.729 0.040 RESID 150 (V): C 178.786 178.786 178.172 0.614 RESID 150 (V): CA 65.070 65.070 66.174 -1.104 RESID 150 (V): CB 29.515 29.515 31.278 -1.763 RESID 150 (V): H 7.254 7.254 7.800 -0.546 RESID 151 (I): N 117.884 117.884 115.763 2.121 RESID 151 (I): C 180.539 180.539 177.228 3.311 RESID 151 (I): CA 61.490 61.490 63.642 -2.152 RESID 151 (I): CB 33.994 33.994 37.998 -4.004 RESID 151 (I): H 8.154 8.154 7.872 0.282 RESID 152 (C): N 118.649 118.649 119.721 -1.072 RESID 152 (C): HA 4.153 4.153 4.157 -0.004 RESID 152 (C): C 174.888 174.888 176.038 -1.150 RESID 152 (C): CA 61.052 61.052 59.945 1.107 RESID 152 (C): CB 36.364 36.364 27.155 9.209 RESID 152 (C): H 8.711 8.711 8.029 0.682 RESID 153 (K): N 118.498 118.498 119.821 -1.323 RESID 153 (K): C 177.389 177.389 178.204 -0.815 RESID 153 (K): CA 56.243 56.243 58.089 -1.846 RESID 153 (K): CB 31.343 31.343 32.438 -1.095 RESID 153 (K): H 6.782 6.782 7.610 -0.828 RESID 154 (L): N 117.318 117.318 117.936 -0.618 RESID 154 (L): HA 4.576 4.576 4.238 0.338 RESID 154 (L): C 177.161 177.161 177.650 -0.489 RESID 154 (L): CA 53.782 53.782 55.889 -2.107 RESID 154 (L): CB 40.881 40.881 42.147 -1.266 RESID 154 (L): H 7.616 7.616 7.536 0.080 RESID 155 (D): N 121.564 121.564 118.174 3.390 RESID 155 (D): C 177.094 177.094 175.480 1.614 RESID 155 (D): CA 55.732 55.732 55.741 -0.009 RESID 155 (D): CB 40.139 40.139 41.736 -1.597 RESID 155 (D): H 7.582 7.582 7.559 0.023 RESID 156 (S): N 117.352 117.352 116.139 1.213 RESID 156 (S): HA 4.818 4.818 4.725 0.093 RESID 156 (S): C 173.409 173.409 173.314 0.095 RESID 156 (S): CA 57.073 57.073 57.342 -0.269 RESID 156 (S): CB 65.150 65.150 65.086 0.064 RESID 156 (S): H 8.846 8.846 8.391 0.455 RESID 157 (E): N 120.688 120.688 120.240 0.448 RESID 157 (E): HA 4.038 4.038 4.582 -0.544 RESID 157 (E): C 176.332 176.332 176.268 0.064 RESID 157 (E): CA 56.464 56.464 55.685 0.779 RESID 157 (E): CB 29.206 29.206 30.220 -1.014 RESID 157 (E): H 8.356 8.356 8.344 0.012 RESID 158 (V): N 126.906 126.906 115.200 11.706 RESID 158 (V): HA 3.449 3.449 4.313 -0.864 RESID 158 (V): C 176.382 176.382 174.009 2.373 RESID 158 (V): CA 59.584 59.584 58.428 1.156 RESID 158 (V): CB 31.160 31.160 32.389 -1.229 RESID 158 (V): H 8.561 8.561 7.664 0.897 RESID 159 (P): HA 4.403 4.403 4.193 0.210 RESID 159 (P): C 176.757 176.757 176.062 0.695 RESID 159 (P): CA 63.845 63.845 62.758 1.087 RESID 159 (P): CB 32.106 32.106 31.907 0.199 RESID 160 (E): N 122.904 122.904 122.582 0.322 RESID 160 (E): HA 4.008 4.008 3.868 0.140 RESID 160 (E): C 179.132 179.132 175.355 3.777 RESID 160 (E): CA 59.407 59.407 57.046 2.361 RESID 160 (E): CB 28.991 28.991 29.984 -0.993 RESID 160 (E): H 8.650 8.650 8.435 0.215 RESID 161 (I): N 119.782 119.782 116.053 3.729 RESID 161 (I): HA 4.146 4.146 4.059 0.087 RESID 161 (I): C 176.176 176.176 174.140 2.036 RESID 161 (I): CA 62.034 62.034 59.430 2.604 RESID 161 (I): CB 37.113 37.113 39.174 -2.061 RESID 161 (I): H 8.448 8.448 7.141 1.307 RESID 162 (F): N 117.594 117.594 127.371 -9.777 RESID 162 (F): C 176.115 176.115 176.426 -0.311 RESID 162 (F): CA 61.009 61.009 59.277 1.732 RESID 162 (F): CB 38.394 38.394 38.903 -0.509 RESID 162 (F): H 8.145 8.145 8.607 -0.462 RESID 163 (K): N 116.083 116.083 119.628 -3.545 RESID 163 (K): C 178.196 178.196 176.550 1.646 RESID 163 (K): CA 58.136 58.136 58.170 -0.035 RESID 163 (K): CB 31.694 31.694 32.609 -0.915 RESID 163 (K): H 8.232 8.232 8.009 0.223 RESID 164 (S): N 113.680 113.680 112.990 0.690 RESID 164 (S): CA 55.205 55.205 56.906 -1.701 RESID 164 (S): CB 63.265 63.265 64.234 -0.968 RESID 164 (S): H 7.708 7.708 7.714 -0.006 RESID 165 (P): HA 4.580 4.580 4.367 0.213 RESID 165 (P): C 177.541 177.541 175.877 1.664 RESID 165 (P): CA 63.950 63.950 63.746 0.204 RESID 165 (P): CB 30.686 30.686 30.464 0.222 RESID 166 (N): N 116.304 116.304 118.606 -2.302 RESID 166 (N): HA 5.029 5.029 4.654 0.375 RESID 166 (N): C 175.811 175.811 176.898 -1.087 RESID 166 (N): CA 51.962 51.962 54.208 -2.246 RESID 166 (N): CB 37.915 37.915 38.817 -0.902 RESID 166 (N): H 8.216 8.216 8.634 -0.418 RESID 167 (C): N 116.078 116.078 122.532 -6.454 RESID 167 (C): HA 4.011 4.011 4.141 -0.130 RESID 167 (C): C 175.057 175.057 176.249 -1.192 RESID 167 (C): CA 59.816 59.816 62.303 -2.487 RESID 167 (C): CB 27.446 27.446 27.683 -0.237 RESID 167 (C): H 7.246 7.246 8.213 -0.967 RESID 168 (L): N 120.082 120.082 119.374 0.708 RESID 168 (L): HA 3.880 3.880 4.120 -0.240 RESID 168 (L): C 178.541 178.541 178.611 -0.070 RESID 168 (L): CA 57.734 57.734 56.255 1.479 RESID 168 (L): CB 38.825 38.825 40.185 -1.360 RESID 168 (L): H 8.451 8.451 8.016 0.435 RESID 169 (Q): N 116.700 116.700 121.359 -4.659 RESID 169 (Q): HA 4.064 4.064 3.972 0.092 RESID 169 (Q): C 177.378 177.378 177.656 -0.278 RESID 169 (Q): CA 57.675 57.675 58.680 -1.005 RESID 169 (Q): CB 27.710 27.710 28.592 -0.882 RESID 169 (Q): H 7.665 7.665 7.944 -0.279 RESID 170 (E): N 116.701 116.701 116.670 0.031 RESID 170 (E): HA 4.214 4.214 4.235 -0.021 RESID 170 (E): C 177.730 177.730 177.615 0.115 RESID 170 (E): CA 56.899 56.899 57.316 -0.417 RESID 170 (E): H 7.405 7.405 7.691 -0.286 RESID 171 (L): N 118.021 118.021 119.401 -1.380 RESID 171 (L): HA 4.209 4.209 4.122 0.087 RESID 171 (L): C 177.005 177.005 177.236 -0.231 RESID 171 (L): CA 55.870 55.870 57.074 -1.204 RESID 171 (L): CB 43.680 43.680 42.079 1.601 RESID 171 (L): H 7.823 7.823 7.524 0.299 RESID 172 (L): N 117.580 117.580 116.846 0.734 RESID 172 (L): HA 4.571 4.571 4.357 0.214 RESID 172 (L): C 176.411 176.411 176.044 0.367 RESID 172 (L): CA 53.972 53.972 54.491 -0.519 RESID 172 (L): CB 40.483 40.483 38.857 1.626 RESID 172 (L): H 7.306 7.306 7.613 -0.307 RESID 173 (H): N 123.310 123.310 123.571 -0.261 RESID 173 (H): C 179.022 179.022 173.554 5.468 RESID 173 (H): CA 56.693 56.693 55.901 0.792 RESID 173 (H): CB 29.371 29.371 30.654 -1.283 RESID 173 (H): H 8.028 8.028 7.953 0.075 N HA C CA CB H RESID 13 (M): -1.695 ----- 0.397 -1.534 -2.756 -0.649 RESID 14 (Q): -0.442 -0.055 1.044 0.138 -0.065 0.255 RESID 15 (E): -3.178 ----- -0.170 0.576 -0.874 0.032 RESID 16 (G): -1.992 ----- -1.434 -1.056 ----- -0.460 RESID 17 (L): 0.472 ----- 0.135 -0.358 0.590 0.623 RESID 18 (S): 9.757 ----- ----- -3.830 2.006 3.264 RESID 19 (P): ----- ----- -0.915 ----- ----- ----- RESID 20 (N): 1.451 ----- ----- ----- ----- -0.214 RESID 25 (A): ----- ----- ----- ----- -0.813 ----- RESID 26 (K): -0.838 ----- ----- -3.318 ----- -1.082 RESID 31 (Y): ----- -0.135 -3.113 -1.465 ----- ----- RESID 32 (T): 0.114 -0.646 -3.516 -3.617 -0.308 0.357 RESID 33 (R): 0.909 ----- 0.197 1.341 -1.699 0.579 RESID 34 (Y): -4.437 ----- ----- -3.070 ----- 1.305 RESID 35 (P): ----- ----- -0.564 ----- ----- ----- RESID 36 (S): -3.874 ----- 2.574 2.683 ----- -0.870 RESID 37 (S): -1.326 ----- 1.031 -0.223 5.719 -0.248 RESID 38 (N): -5.473 -0.172 0.390 -0.018 -1.098 0.336 RESID 39 (M): 2.989 0.586 0.416 0.313 -0.594 0.306 RESID 40 (L): -3.927 -0.455 -0.252 -0.459 -1.510 -0.212 RESID 41 (K): 0.452 -0.864 -0.241 0.905 -0.714 -0.358 RESID 42 (T): -2.665 0.107 0.398 -0.543 -0.679 -0.605 RESID 43 (Y): 1.286 -0.140 -2.724 3.186 -0.433 0.515 RESID 44 (F): 2.559 0.250 0.841 -1.655 -0.535 -0.109 RESID 45 (S): -4.332 -0.126 -1.015 0.413 -1.379 -0.081 RESID 46 (D): -2.442 -0.007 -1.075 -2.440 -2.164 1.236 RESID 47 (V): 2.036 0.344 -0.867 -1.622 1.375 0.145 RESID 48 (K): -0.444 0.330 -0.901 -1.769 -2.284 -0.097 RESID 49 (F): 11.181 -0.323 1.295 3.543 2.426 1.091 RESID 50 (N): -3.892 ----- -0.680 -0.901 ----- -0.995 RESID 51 (R): -3.003 ----- ----- 0.518 ----- -1.107 RESID 52 (C): 2.277 -0.312 1.065 -0.180 ----- -0.450 RESID 53 (I): 3.684 -0.519 0.179 0.399 0.212 0.655 RESID 54 (T): ----- ----- -0.516 -0.061 ----- ----- RESID 55 (S): -3.023 ----- ----- ----- ----- -0.221 RESID 56 (Q): ----- ----- 2.157 ----- ----- ----- RESID 57 (L): -3.983 2.134 0.649 -1.868 -4.354 0.813 RESID 58 (I): 4.676 1.222 -0.344 -2.630 -6.840 0.226 RESID 59 (K): -0.451 ----- -1.011 -1.266 7.399 -0.199 RESID 60 (W): 0.139 -0.253 -0.359 1.540 3.773 0.108 RESID 61 (F): 1.061 0.558 ----- 0.365 ----- -0.520 RESID 62 (S): 6.759 ----- 0.928 -5.728 ----- 0.577 RESID 63 (N): -6.221 ----- -0.051 4.139 ----- -0.020 RESID 64 (F): -6.561 ----- ----- -3.121 ----- -1.010 RESID 65 (R): -3.716 ----- ----- 0.214 ----- -0.518 RESID 66 (E): 1.429 0.479 -4.689 -0.198 ----- -0.660 RESID 67 (F): -7.000 ----- -1.955 -0.354 ----- -1.507 RESID 68 (Y): -1.922 ----- -1.053 -0.203 ----- -1.193 RESID 69 (Y): -2.975 -0.017 2.740 -0.889 ----- 0.653 RESID 70 (I): 5.585 0.326 1.568 1.272 -1.079 0.219 RESID 71 (Q): -0.593 0.344 -0.052 -0.782 ----- -0.021 RESID 72 (M): -0.942 0.142 -0.921 -0.240 ----- -0.140 RESID 73 (E): -0.529 0.704 -1.003 1.700 ----- -0.063 RESID 74 (K): -1.810 0.002 1.067 1.311 ----- 0.555 RESID 75 (Y): -1.586 -0.253 0.201 4.174 ----- 0.632 RESID 76 (A): 4.406 0.140 -0.276 0.965 0.336 0.317 RESID 77 (R): -3.441 -0.017 1.105 1.443 ----- 0.390 RESID 78 (Q): 0.754 -0.203 -0.615 -0.186 -0.896 -0.174 RESID 79 (A): -2.587 0.261 0.314 -0.519 -1.484 -0.198 RESID 80 (I): 0.565 0.232 3.178 1.031 0.590 -0.162 RESID 81 (N): 2.920 -0.019 -0.425 0.057 -1.237 0.205 RESID 82 (D): 1.595 0.073 -0.399 0.021 -1.662 0.270 RESID 83 (G): 0.763 ----- -0.028 0.284 ----- -0.203 RESID 84 (V): 1.866 -0.180 1.250 0.892 -1.764 0.516 RESID 85 (T): -2.261 -0.060 0.084 0.029 0.705 0.591 RESID 86 (S): -1.210 0.414 -0.617 -0.930 0.309 -0.105 RESID 87 (T): 1.308 0.088 0.644 0.448 -0.724 0.181 RESID 88 (E): -0.972 -0.211 0.134 -0.200 -0.580 -0.351 RESID 89 (E): -1.968 -0.150 -0.948 -0.765 -0.889 -0.217 RESID 90 (L): 2.105 0.235 -1.241 -2.226 -2.974 -0.126 RESID 91 (S): 8.008 0.288 0.670 -2.322 0.645 0.651 RESID 92 (I): 0.071 0.097 -2.657 1.389 -4.140 0.853 RESID 93 (T): -3.184 0.367 -0.191 -5.863 2.268 -1.336 RESID 94 (R): -0.828 -0.811 -0.515 -1.221 -0.057 -0.469 RESID 95 (D): -8.676 0.014 -1.074 -1.599 0.410 -0.298 RESID 96 (C): -6.536 ----- -1.801 -6.021 1.979 -1.115 RESID 97 (E): 2.770 ----- 0.694 0.748 0.066 0.744 RESID 98 (L): 0.091 -0.455 -0.793 0.485 -1.917 0.986 RESID 99 (Y): -0.489 ----- -1.325 0.593 1.058 -0.901 RESID 100 (R): -0.654 ----- -0.210 2.275 -0.389 -0.016 RESID 101 (A): -2.808 -0.041 1.836 -0.190 -1.009 0.353 RESID 102 (L): -3.097 0.235 -0.663 -0.213 0.476 -0.366 RESID 103 (N): 0.379 ----- 0.091 0.568 -0.559 1.113 RESID 104 (M): -3.768 ----- ----- -0.780 -0.948 0.306 RESID 105 (H): -1.502 -0.779 0.220 -0.001 ----- -1.083 RESID 106 (Y): -5.093 ----- -1.881 -2.558 -1.554 -1.259 RESID 107 (N): 8.248 -0.980 2.875 -1.981 -1.669 -0.090 RESID 108 (K): 4.601 -0.743 0.938 4.269 -1.283 -0.781 RESID 109 (A): -3.228 -0.025 0.102 -0.810 -0.952 0.351 RESID 110 (N): -2.026 0.217 -0.910 0.412 -1.018 0.457 RESID 111 (D): -9.176 0.215 -1.438 -3.203 -2.018 -0.016 RESID 112 (F): 4.105 0.082 -1.626 -0.573 ----- 0.209 RESID 113 (E): 8.412 -0.020 -2.685 -3.771 ----- -1.069 RESID 114 (V): 18.252 -0.945 ----- 2.334 -0.493 0.541 RESID 115 (P): ----- 0.200 -0.054 -0.546 -1.335 ----- RESID 116 (E): 0.233 ----- 0.576 -1.583 -1.334 -0.040 RESID 117 (R): -0.460 ----- -1.055 -1.734 -1.061 0.088 RESID 118 (F): -2.830 -0.102 -0.800 0.379 -1.542 0.253 RESID 119 (L): -1.569 -0.232 0.053 2.457 -0.839 -0.676 RESID 120 (E): -3.028 ----- 0.407 -0.425 -0.930 -0.748 RESID 121 (V): 1.094 -0.101 1.686 0.006 -0.648 0.092 RESID 122 (A): 4.216 0.245 -1.373 -0.374 -1.837 1.172 RESID 123 (Q): 1.779 ----- -0.795 2.231 ----- 0.279 RESID 124 (I): -0.433 -0.181 0.428 0.934 ----- -0.002 RESID 125 (T): -1.195 ----- -1.282 1.431 ----- 0.251 RESID 126 (L): 2.050 -0.196 0.413 0.716 -0.302 0.487 RESID 127 (R): -2.249 -0.013 -0.555 0.846 -1.923 0.088 RESID 128 (E): -0.517 0.011 1.962 0.723 ----- 0.397 RESID 129 (F): -1.239 -0.329 -0.706 1.500 ----- 0.129 RESID 130 (F): -0.229 -0.137 -1.564 0.856 ----- 0.061 RESID 131 (N): -1.919 -0.043 0.469 -1.433 ----- 0.332 RESID 132 (A): -1.906 -0.053 -1.127 -0.092 -0.227 -0.245 RESID 133 (I): -1.727 -0.674 2.811 -0.163 0.154 -0.093 RESID 134 (I): 4.009 0.068 -0.446 0.265 -1.889 0.711 RESID 135 (A): -0.742 0.219 -0.383 -2.507 -0.743 -0.967 RESID 136 (G): 4.152 ----- 1.433 0.629 ----- 0.200 RESID 137 (K): -1.273 -0.283 1.806 -1.590 -0.676 -0.170 RESID 138 (D): -6.633 -1.713 -1.824 -1.247 -3.513 -0.005 RESID 139 (V): -5.689 -0.143 1.291 1.898 -2.220 -1.575 RESID 140 (D): 5.851 ----- 0.342 -5.165 2.897 -0.400 RESID 141 (P): ----- 0.324 0.495 -0.282 -0.249 ----- RESID 142 (S): -1.320 0.314 0.436 -2.394 0.492 0.423 RESID 143 (W): 1.343 0.041 -0.463 -1.853 -2.936 0.313 RESID 144 (K): 2.579 -0.938 -1.108 -0.797 -2.111 -0.998 RESID 145 (K): -3.700 -0.708 0.263 0.891 -1.432 -0.620 RESID 146 (A): -4.002 -0.190 0.107 -0.854 -0.483 -1.069 RESID 147 (I): -0.437 0.013 0.717 0.883 0.234 -1.397 RESID 148 (Y): 1.922 0.356 -0.218 -2.423 -1.642 -0.055 RESID 149 (K): -5.397 ----- -1.105 0.156 -0.570 -0.622 RESID 150 (V): 0.582 0.040 0.614 -1.104 -1.763 -0.546 RESID 151 (I): 2.121 ----- 3.311 -2.152 -4.004 0.282 RESID 152 (C): -1.072 -0.004 -1.150 1.107 9.209 0.682 RESID 153 (K): -1.323 ----- -0.815 -1.846 -1.095 -0.828 RESID 154 (L): -0.618 0.338 -0.489 -2.107 -1.266 0.080 RESID 155 (D): 3.390 ----- 1.614 -0.009 -1.597 0.023 RESID 156 (S): 1.213 0.093 0.095 -0.269 0.064 0.455 RESID 157 (E): 0.448 -0.544 0.064 0.779 -1.014 0.012 RESID 158 (V): 11.706 -0.864 2.373 1.156 -1.229 0.897 RESID 159 (P): ----- 0.210 0.695 1.087 0.199 ----- RESID 160 (E): 0.322 0.140 3.777 2.361 -0.993 0.215 RESID 161 (I): 3.729 0.087 2.036 2.604 -2.061 1.307 RESID 162 (F): -9.777 ----- -0.311 1.732 -0.509 -0.462 RESID 163 (K): -3.545 ----- 1.646 -0.035 -0.915 0.223 RESID 164 (S): 0.690 ----- ----- -1.701 -0.968 -0.006 RESID 165 (P): ----- 0.213 1.664 0.204 0.222 ----- RESID 166 (N): -2.302 0.375 -1.087 -2.246 -0.902 -0.418 RESID 167 (C): -6.454 -0.130 -1.192 -2.487 -0.237 -0.967 RESID 168 (L): 0.708 -0.240 -0.070 1.479 -1.360 0.435 RESID 169 (Q): -4.659 0.092 -0.278 -1.005 -0.882 -0.279 RESID 170 (E): 0.031 -0.021 0.115 -0.417 ----- -0.286 RESID 171 (L): -1.380 0.087 -0.231 -1.204 1.601 0.299 RESID 172 (L): 0.734 0.214 0.367 -0.519 1.626 -0.307 RESID 173 (H): -0.261 ----- 5.468 0.792 -1.283 0.075 DATA CS_STAT_INFO N RMS: 4.000 ppm Count: 144 Average Difference: 0.277 +/- 4.005 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 104 Average Difference: 0.034 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 1.409 ppm Count: 141 Average Difference: -0.014 +/- 1.414 ppm DATA CS_STAT_INFO CA RMS: 1.845 ppm Count: 148 Average Difference: 0.315 +/- 1.824 ppm DATA CS_STAT_INFO CB RMS: 2.060 ppm Count: 112 Average Difference: 0.580 +/- 1.985 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 144 Average Difference: 0.026 +/- 0.670 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 125.036 0.131 RESID 12 (A): C 177.566 177.566 177.857 -0.291 RESID 12 (A): CA 52.067 52.067 51.026 1.041 RESID 12 (A): CB 18.456 18.456 20.580 -2.124 RESID 12 (A): H 8.311 8.311 8.101 0.210 RESID 13 (M): N 119.278 119.278 116.413 2.865 RESID 13 (M): C 176.325 176.325 177.098 -0.773 RESID 13 (M): CA 54.992 54.992 57.436 -2.444 RESID 13 (M): CB 32.308 32.308 31.513 0.795 RESID 13 (M): H 8.269 8.269 8.408 -0.139 RESID 14 (Q): N 120.869 120.869 116.704 4.165 RESID 14 (Q): HA 4.399 4.399 4.099 0.300 RESID 14 (Q): C 175.644 175.644 175.030 0.614 RESID 14 (Q): CA 55.139 55.139 58.015 -2.876 RESID 14 (Q): CB 29.051 29.051 27.303 1.748 RESID 14 (Q): H 8.501 8.501 8.342 0.159 RESID 15 (E): N 122.042 122.042 120.728 1.314 RESID 15 (E): C 176.242 176.242 175.989 0.253 RESID 15 (E): CA 56.064 56.064 55.531 0.533 RESID 15 (E): CB 29.302 29.302 30.762 -1.460 RESID 15 (E): H 8.547 8.547 8.041 0.506 RESID 16 (G): N 108.821 108.821 107.903 0.918 RESID 16 (G): C 172.949 172.949 172.937 0.012 RESID 16 (G): CA 44.227 44.227 45.072 -0.845 RESID 16 (G): H 8.100 8.100 8.508 -0.408 RESID 17 (L): N 120.315 120.315 121.076 -0.761 RESID 17 (L): C 177.334 177.334 175.190 2.144 RESID 17 (L): CA 53.544 53.544 54.766 -1.222 RESID 17 (L): CB 42.140 42.140 43.845 -1.705 RESID 17 (L): H 8.222 8.222 7.927 0.295 RESID 18 (S): N 126.547 126.547 118.248 8.299 RESID 18 (S): CA 56.851 56.851 58.429 -1.578 RESID 18 (S): CB 64.636 64.636 62.646 1.990 RESID 18 (S): H 11.627 11.627 8.684 2.943 RESID 19 (P): C 175.118 175.118 177.427 -2.309 RESID 20 (N): N 121.372 121.372 115.214 6.158 RESID 20 (N): H 8.172 8.172 8.675 -0.503 RESID 25 (A): CB 18.020 18.020 17.794 0.226 RESID 26 (K): N 118.490 118.490 118.963 -0.473 RESID 26 (K): CA 56.146 56.146 59.026 -2.880 RESID 26 (K): H 6.794 6.794 7.472 -0.678 RESID 31 (Y): HA 4.398 4.398 4.722 -0.324 RESID 31 (Y): C 173.714 173.714 173.395 0.319 RESID 31 (Y): CA 59.757 59.757 58.014 1.744 RESID 32 (T): N 111.928 111.928 115.424 -3.496 RESID 32 (T): HA 4.209 4.209 4.536 -0.327 RESID 32 (T): C 171.061 171.061 173.495 -2.434 RESID 32 (T): CA 56.905 56.905 60.361 -3.456 RESID 32 (T): CB 69.707 69.707 71.800 -2.093 RESID 32 (T): H 8.237 8.237 7.686 0.551 RESID 33 (R): N 124.856 124.856 121.404 3.452 RESID 33 (R): C 176.451 176.451 177.902 -1.451 RESID 33 (R): CA 55.627 55.627 54.395 1.232 RESID 33 (R): CB 29.861 29.861 29.558 0.303 RESID 33 (R): H 9.159 9.159 8.695 0.464 RESID 34 (Y): N 117.908 117.908 129.062 -11.154 RESID 34 (Y): CA 55.320 55.320 60.304 -4.984 RESID 34 (Y): H 8.995 8.995 8.662 0.333 RESID 35 (P): C 177.280 177.280 176.470 0.810 RESID 36 (S): N 116.410 116.410 120.189 -3.779 RESID 36 (S): C 178.938 178.938 176.210 2.728 RESID 36 (S): CA 64.815 64.815 61.972 2.843 RESID 36 (S): H 8.106 8.106 8.083 0.023 RESID 37 (S): N 117.488 117.488 118.840 -1.352 RESID 37 (S): C 177.698 177.698 176.482 1.216 RESID 37 (S): CA 61.357 61.357 61.883 -0.527 RESID 37 (S): CB 68.118 68.118 62.507 5.612 RESID 37 (S): H 8.169 8.169 8.562 -0.393 RESID 38 (N): N 115.638 115.638 120.387 -4.749 RESID 38 (N): HA 4.259 4.259 4.398 -0.139 RESID 38 (N): C 177.868 177.868 177.629 0.239 RESID 38 (N): CA 55.907 55.907 56.030 -0.123 RESID 38 (N): CB 37.230 37.230 37.904 -0.674 RESID 38 (N): H 8.284 8.284 7.476 0.808 RESID 39 (M): N 121.352 121.352 118.506 2.846 RESID 39 (M): HA 4.170 4.170 3.605 0.565 RESID 39 (M): C 179.068 179.068 178.500 0.568 RESID 39 (M): CA 58.751 58.751 58.490 0.261 RESID 39 (M): CB 31.850 31.850 32.124 -0.274 RESID 39 (M): H 7.857 7.857 7.670 0.187 RESID 40 (L): N 118.936 118.936 122.476 -3.540 RESID 40 (L): HA 4.139 4.139 4.414 -0.275 RESID 40 (L): C 178.700 178.700 178.801 -0.101 RESID 40 (L): CA 58.455 58.455 58.684 -0.229 RESID 40 (L): CB 40.304 40.304 41.307 -1.003 RESID 40 (L): H 8.167 8.167 8.365 -0.198 RESID 41 (K): N 116.791 116.791 117.150 -0.359 RESID 41 (K): HA 3.475 3.475 4.277 -0.802 RESID 41 (K): C 178.793 178.793 179.206 -0.413 RESID 41 (K): CA 59.161 59.161 59.645 -0.484 RESID 41 (K): CB 30.992 30.992 32.425 -1.433 RESID 41 (K): H 7.632 7.632 8.027 -0.395 RESID 42 (T): N 112.819 112.819 115.920 -3.101 RESID 42 (T): HA 4.230 4.230 4.251 -0.021 RESID 42 (T): C 176.142 176.142 177.267 -1.125 RESID 42 (T): CA 65.107 65.107 66.213 -1.105 RESID 42 (T): CB 68.306 68.306 69.082 -0.775 RESID 42 (T): H 7.469 7.469 8.067 -0.598 RESID 43 (Y): N 118.565 118.565 120.178 -1.613 RESID 43 (Y): HA 4.204 4.204 4.386 -0.182 RESID 43 (Y): C 174.240 174.240 176.877 -2.637 RESID 43 (Y): CA 60.886 60.886 57.911 2.975 RESID 43 (Y): CB 38.165 38.165 38.394 -0.229 RESID 43 (Y): H 7.978 7.978 7.607 0.371 RESID 44 (F): N 120.980 120.980 116.268 4.712 RESID 44 (F): HA 4.920 4.920 4.907 0.013 RESID 44 (F): C 176.436 176.436 176.647 -0.211 RESID 44 (F): CA 56.672 56.672 56.417 0.255 RESID 44 (F): CB 36.570 36.570 37.719 -1.149 RESID 44 (F): H 7.955 7.955 8.037 -0.082 RESID 45 (S): N 113.407 113.407 117.249 -3.842 RESID 45 (S): HA 4.373 4.373 4.495 -0.122 RESID 45 (S): C 174.424 174.424 175.472 -1.048 RESID 45 (S): CA 61.037 61.037 60.652 0.385 RESID 45 (S): CB 62.711 62.711 63.504 -0.793 RESID 45 (S): H 7.932 7.932 7.735 0.197 RESID 46 (D): N 118.099 118.099 118.553 -0.454 RESID 46 (D): HA 4.572 4.572 4.680 -0.108 RESID 46 (D): C 174.866 174.866 175.596 -0.730 RESID 46 (D): CA 53.602 53.602 54.660 -1.058 RESID 46 (D): CB 38.992 38.992 41.201 -2.209 RESID 46 (D): H 9.889 9.889 8.695 1.194 RESID 47 (V): N 121.496 121.496 121.495 0.001 RESID 47 (V): HA 4.058 4.058 3.825 0.233 RESID 47 (V): C 174.676 174.676 175.018 -0.342 RESID 47 (V): CA 61.006 61.006 61.838 -0.832 RESID 47 (V): CB 32.110 32.110 30.249 1.861 RESID 47 (V): H 7.781 7.781 7.282 0.499 RESID 48 (K): N 126.100 126.100 128.064 -1.964 RESID 48 (K): HA 4.402 4.402 4.161 0.241 RESID 48 (K): C 175.564 175.564 176.024 -0.460 RESID 48 (K): CA 54.874 54.874 55.396 -0.522 RESID 48 (K): CB 30.189 30.189 30.546 -0.357 RESID 48 (K): H 8.245 8.245 8.121 0.124 RESID 49 (F): N 125.341 125.341 123.278 2.063 RESID 49 (F): HA 3.813 3.813 4.170 -0.357 RESID 49 (F): C 175.708 175.708 175.955 -0.247 RESID 49 (F): CA 60.861 60.861 59.023 1.838 RESID 49 (F): CB 38.616 38.616 37.624 0.992 RESID 49 (F): H 8.626 8.626 7.709 0.917 RESID 50 (N): N 115.408 115.408 123.524 -8.116 RESID 50 (N): C 176.072 176.072 176.197 -0.125 RESID 50 (N): CA 51.730 51.730 51.933 -0.203 RESID 50 (N): H 7.030 7.030 8.092 -1.062 RESID 51 (R): N 122.706 122.706 122.849 -0.143 RESID 51 (R): CA 59.534 59.534 60.088 -0.554 RESID 51 (R): H 7.790 7.790 8.914 -1.124 RESID 52 (C): N 117.340 117.340 116.276 1.064 RESID 52 (C): HA 4.108 4.108 4.179 -0.071 RESID 52 (C): C 178.200 178.200 177.097 1.103 RESID 52 (C): CA 61.143 61.143 62.867 -1.724 RESID 52 (C): H 7.681 7.681 8.332 -0.651 RESID 53 (I): N 122.321 122.321 117.535 4.786 RESID 53 (I): HA 3.588 3.588 3.797 -0.209 RESID 53 (I): C 177.492 177.492 177.424 0.068 RESID 53 (I): CA 64.109 64.109 63.823 0.286 RESID 53 (I): CB 37.603 37.603 37.332 0.271 RESID 53 (I): H 8.035 8.035 7.629 0.406 RESID 54 (T): C 175.903 175.903 176.605 -0.702 RESID 54 (T): CA 67.308 67.308 67.016 0.292 RESID 55 (S): N 113.819 113.819 116.977 -3.158 RESID 55 (S): H 7.844 7.844 8.047 -0.203 RESID 56 (Q): C 179.792 179.792 178.001 1.791 RESID 57 (L): N 116.701 116.701 120.879 -4.178 RESID 57 (L): HA 4.519 4.519 3.359 1.160 RESID 57 (L): C 178.775 178.775 178.691 0.084 RESID 57 (L): CA 55.232 55.232 57.592 -2.360 RESID 57 (L): CB 37.131 37.131 41.875 -4.744 RESID 57 (L): H 8.267 8.267 7.536 0.731 RESID 58 (I): N 122.522 122.522 118.415 4.107 RESID 58 (I): HA 4.640 4.640 3.409 1.231 RESID 58 (I): C 177.380 177.380 177.900 -0.520 RESID 58 (I): CA 62.163 62.163 64.963 -2.800 RESID 58 (I): CB 30.657 30.657 37.467 -6.810 RESID 58 (I): H 8.111 8.111 8.095 0.016 RESID 59 (K): N 121.002 121.002 120.919 0.083 RESID 59 (K): C 177.600 177.600 178.722 -1.122 RESID 59 (K): CA 57.570 57.570 59.098 -1.528 RESID 59 (K): CB 39.101 39.101 31.700 7.401 RESID 59 (K): H 7.432 7.432 7.962 -0.530 RESID 60 (W): N 118.679 118.679 119.999 -1.320 RESID 60 (W): HA 3.739 3.739 4.569 -0.830 RESID 60 (W): C 178.246 178.246 179.068 -0.822 RESID 60 (W): CA 59.818 59.818 58.855 0.963 RESID 60 (W): CB 31.851 31.851 28.709 3.142 RESID 60 (W): H 7.565 7.565 7.964 -0.399 RESID 61 (F): N 118.005 118.005 118.477 -0.472 RESID 61 (F): HA 3.882 3.882 3.348 0.534 RESID 61 (F): CA 60.054 60.054 62.213 -2.159 RESID 61 (F): H 7.819 7.819 8.843 -1.024 RESID 62 (S): N 121.144 121.144 113.589 7.555 RESID 62 (S): C 177.840 177.840 177.106 0.734 RESID 62 (S): CA 55.892 55.892 61.494 -5.602 RESID 62 (S): H 8.878 8.878 8.296 0.582 RESID 63 (N): N 115.303 115.303 120.960 -5.657 RESID 63 (N): C 177.222 177.222 177.596 -0.374 RESID 63 (N): CA 60.467 60.467 56.695 3.772 RESID 63 (N): H 8.001 8.001 8.235 -0.234 RESID 64 (F): N 112.571 112.571 120.990 -8.419 RESID 64 (F): CA 56.453 56.453 62.047 -5.594 RESID 64 (F): H 7.082 7.082 8.355 -1.273 RESID 65 (R): N 116.695 116.695 118.613 -1.918 RESID 65 (R): CA 59.590 59.590 60.287 -0.697 RESID 65 (R): H 8.091 8.091 8.385 -0.294 RESID 66 (E): N 121.653 121.653 119.392 2.261 RESID 66 (E): HA 4.739 4.739 4.249 0.490 RESID 66 (E): C 174.621 174.621 178.716 -4.095 RESID 66 (E): CA 59.583 59.583 59.102 0.481 RESID 66 (E): H 7.597 7.597 8.302 -0.705 RESID 67 (F): N 111.578 111.578 122.526 -10.948 RESID 67 (F): C 176.164 176.164 177.069 -0.905 RESID 67 (F): CA 61.156 61.156 61.737 -0.581 RESID 67 (F): H 7.067 7.067 8.274 -1.207 RESID 68 (Y): N 119.370 119.370 120.581 -1.211 RESID 68 (Y): C 176.844 176.844 177.613 -0.769 RESID 68 (Y): CA 61.758 61.758 61.337 0.421 RESID 68 (Y): H 7.442 7.442 8.734 -1.292 RESID 69 (Y): N 116.047 116.047 120.197 -4.150 RESID 69 (Y): HA 4.086 4.086 4.045 0.041 RESID 69 (Y): C 180.328 180.328 177.199 3.129 RESID 69 (Y): CA 61.528 61.528 61.886 -0.358 RESID 69 (Y): H 9.127 9.127 8.297 0.830 RESID 70 (I): N 124.738 124.738 119.129 5.609 RESID 70 (I): HA 3.828 3.828 3.378 0.450 RESID 70 (I): C 179.585 179.585 177.899 1.686 RESID 70 (I): CA 65.787 65.787 64.230 1.557 RESID 70 (I): CB 36.435 36.435 37.402 -0.967 RESID 70 (I): H 8.631 8.631 8.091 0.540 RESID 71 (Q): N 117.940 117.940 118.550 -0.610 RESID 71 (Q): HA 3.826 3.826 3.409 0.417 RESID 71 (Q): C 178.192 178.192 178.312 -0.120 RESID 71 (Q): CA 57.779 57.779 58.123 -0.344 RESID 71 (Q): H 7.738 7.738 7.751 -0.013 RESID 72 (M): N 117.353 117.353 117.681 -0.328 RESID 72 (M): HA 4.112 4.112 3.985 0.127 RESID 72 (M): C 177.203 177.203 178.074 -0.871 RESID 72 (M): CA 57.272 57.272 56.873 0.399 RESID 72 (M): H 7.844 7.844 7.752 0.092 RESID 73 (E): N 117.858 117.858 119.677 -1.819 RESID 73 (E): HA 3.572 3.572 3.367 0.205 RESID 73 (E): C 177.344 177.344 178.453 -1.109 RESID 73 (E): CA 60.324 60.324 59.571 0.753 RESID 73 (E): H 7.503 7.503 7.586 -0.083 RESID 74 (K): N 118.716 118.716 119.066 -0.350 RESID 74 (K): HA 3.867 3.867 3.928 -0.060 RESID 74 (K): C 180.077 180.077 179.342 0.735 RESID 74 (K): CA 59.754 59.754 58.599 1.155 RESID 74 (K): H 7.912 7.912 7.522 0.390 RESID 75 (Y): N 117.309 117.309 119.176 -1.867 RESID 75 (Y): HA 4.085 4.085 4.203 -0.118 RESID 75 (Y): C 178.874 178.874 178.222 0.652 RESID 75 (Y): CA 63.306 63.306 59.699 3.607 RESID 75 (Y): H 8.421 8.421 7.790 0.631 RESID 76 (A): N 125.392 125.392 121.450 3.942 RESID 76 (A): HA 4.221 4.221 4.081 0.140 RESID 76 (A): C 178.850 178.850 179.064 -0.214 RESID 76 (A): CA 56.280 56.280 55.229 1.051 RESID 76 (A): CB 18.687 18.687 18.299 0.388 RESID 76 (A): H 8.553 8.553 8.375 0.178 RESID 77 (R): N 115.067 115.067 119.054 -3.987 RESID 77 (R): HA 3.935 3.935 3.859 0.076 RESID 77 (R): C 179.341 179.341 178.199 1.142 RESID 77 (R): CA 60.499 60.499 59.700 0.799 RESID 77 (R): H 8.471 8.471 8.268 0.203 RESID 78 (Q): N 120.107 120.107 118.834 1.273 RESID 78 (Q): HA 3.921 3.921 4.134 -0.213 RESID 78 (Q): C 177.289 177.289 178.197 -0.908 RESID 78 (Q): CA 58.619 58.619 58.606 0.013 RESID 78 (Q): CB 27.752 27.752 28.713 -0.961 RESID 78 (Q): H 8.142 8.142 8.188 -0.046 RESID 79 (A): N 120.809 120.809 123.608 -2.799 RESID 79 (A): HA 4.308 4.308 4.090 0.218 RESID 79 (A): C 179.924 179.924 179.662 0.262 RESID 79 (A): CA 54.970 54.970 55.381 -0.411 RESID 79 (A): CB 17.064 17.064 18.625 -1.561 RESID 79 (A): H 7.811 7.811 7.993 -0.182 RESID 80 (I): N 118.524 118.524 118.204 0.320 RESID 80 (I): HA 3.894 3.894 3.608 0.286 RESID 80 (I): C 181.268 181.268 178.332 2.936 RESID 80 (I): CA 64.841 64.841 64.552 0.289 RESID 80 (I): CB 37.125 37.125 37.752 -0.627 RESID 80 (I): H 7.837 7.837 7.983 -0.146 RESID 81 (N): N 121.233 121.233 117.406 3.827 RESID 81 (N): HA 4.398 4.398 4.419 -0.021 RESID 81 (N): C 176.546 176.546 176.963 -0.417 RESID 81 (N): CA 55.892 55.892 55.690 0.202 RESID 81 (N): CB 37.603 37.603 38.594 -0.991 RESID 81 (N): H 8.262 8.262 8.002 0.260 RESID 82 (D): N 119.240 119.240 116.935 2.305 RESID 82 (D): HA 4.666 4.666 4.601 0.065 RESID 82 (D): C 176.767 176.767 177.237 -0.470 RESID 82 (D): CA 54.771 54.771 54.699 0.072 RESID 82 (D): CB 40.121 40.121 42.358 -2.237 RESID 82 (D): H 8.316 8.316 7.981 0.335 RESID 83 (G): N 106.913 106.913 107.813 -0.900 RESID 83 (G): C 174.601 174.601 174.484 0.117 RESID 83 (G): CA 45.214 45.214 44.922 0.292 RESID 83 (G): H 7.810 7.810 8.014 -0.204 RESID 84 (V): N 122.981 122.981 120.249 2.732 RESID 84 (V): HA 3.850 3.850 4.071 -0.221 RESID 84 (V): C 177.265 177.265 176.331 0.934 RESID 84 (V): CA 64.270 64.270 63.485 0.785 RESID 84 (V): CB 30.471 30.471 32.265 -1.794 RESID 84 (V): H 8.157 8.157 7.572 0.585 RESID 85 (T): N 115.232 115.232 116.288 -1.056 RESID 85 (T): HA 4.716 4.716 4.581 0.135 RESID 85 (T): C 174.489 174.489 174.809 -0.320 RESID 85 (T): CA 61.618 61.618 62.051 -0.433 RESID 85 (T): CB 70.081 70.081 69.526 0.555 RESID 85 (T): H 8.890 8.890 8.147 0.743 RESID 86 (S): N 117.009 117.009 118.741 -1.732 RESID 86 (S): HA 5.046 5.046 4.652 0.394 RESID 86 (S): C 174.473 174.473 175.035 -0.562 RESID 86 (S): CA 55.922 55.922 57.625 -1.703 RESID 86 (S): CB 64.385 64.385 64.534 -0.149 RESID 86 (S): H 7.704 7.704 7.873 -0.169 RESID 87 (T): N 118.634 118.634 118.249 0.385 RESID 87 (T): HA 4.065 4.065 4.082 -0.017 RESID 87 (T): C 176.047 176.047 176.024 0.023 RESID 87 (T): CA 64.983 64.983 64.778 0.205 RESID 87 (T): CB 68.045 68.045 68.924 -0.879 RESID 87 (T): H 8.711 8.711 8.685 0.026 RESID 88 (E): N 117.889 117.889 120.433 -2.544 RESID 88 (E): HA 3.881 3.881 4.091 -0.210 RESID 88 (E): C 177.146 177.146 177.511 -0.365 RESID 88 (E): CA 57.814 57.814 58.323 -0.509 RESID 88 (E): CB 28.050 28.050 29.024 -0.974 RESID 88 (E): H 8.152 8.152 8.699 -0.547 RESID 89 (E): N 115.617 115.617 119.187 -3.570 RESID 89 (E): HA 4.149 4.149 4.270 -0.121 RESID 89 (E): C 176.192 176.192 177.272 -1.080 RESID 89 (E): CA 56.133 56.133 57.352 -1.219 RESID 89 (E): CB 29.415 29.415 29.777 -0.362 RESID 89 (E): H 7.311 7.311 7.680 -0.369 RESID 90 (L): N 120.870 120.870 118.742 2.128 RESID 90 (L): HA 4.439 4.439 4.389 0.050 RESID 90 (L): C 175.267 175.267 177.604 -2.337 RESID 90 (L): CA 53.504 53.504 56.177 -2.673 RESID 90 (L): CB 40.479 40.479 43.045 -2.566 RESID 90 (L): H 7.311 7.311 7.569 -0.258 RESID 91 (S): N 118.376 118.376 110.664 7.712 RESID 91 (S): HA 4.747 4.747 4.479 0.269 RESID 91 (S): C 173.332 173.332 174.002 -0.670 RESID 91 (S): CA 56.314 56.314 58.205 -1.891 RESID 91 (S): CB 64.615 64.615 64.355 0.260 RESID 91 (S): H 8.221 8.221 7.608 0.613 RESID 92 (I): N 122.247 122.247 121.370 0.877 RESID 92 (I): HA 4.537 4.537 4.262 0.275 RESID 92 (I): C 174.059 174.059 176.233 -2.174 RESID 92 (I): CA 59.881 59.881 59.011 0.870 RESID 92 (I): CB 37.820 37.820 38.914 -1.094 RESID 92 (I): H 8.570 8.570 7.344 1.226 RESID 93 (T): N 116.069 116.069 119.332 -3.263 RESID 93 (T): HA 4.580 4.580 4.197 0.383 RESID 93 (T): C 175.049 175.049 174.460 0.589 RESID 93 (T): CA 58.988 58.988 64.220 -5.232 RESID 93 (T): CB 71.362 71.362 68.654 2.708 RESID 93 (T): H 7.224 7.224 8.622 -1.398 RESID 94 (R): N 116.595 116.595 126.675 -10.080 RESID 94 (R): HA 3.077 3.077 4.398 -1.321 RESID 94 (R): C 175.076 175.076 176.112 -1.036 RESID 94 (R): CA 57.119 57.119 55.893 1.226 RESID 94 (R): CB 27.838 27.838 31.388 -3.550 RESID 94 (R): H 8.596 8.596 8.327 0.269 RESID 95 (D): N 113.735 113.735 118.777 -5.042 RESID 95 (D): HA 4.765 4.765 3.359 1.406 RESID 95 (D): C 175.876 175.876 176.691 -0.815 RESID 95 (D): CA 53.156 53.156 57.243 -4.087 RESID 95 (D): CB 41.166 41.166 39.471 1.695 RESID 95 (D): H 7.607 7.607 8.364 -0.757 RESID 96 (C): N 116.012 116.012 120.696 -4.684 RESID 96 (C): C 174.361 174.361 177.040 -2.679 RESID 96 (C): CA 56.562 56.562 63.036 -6.474 RESID 96 (C): CB 29.416 29.416 27.050 2.366 RESID 96 (C): H 7.094 7.094 7.972 -0.878 RESID 97 (E): N 123.087 123.087 119.772 3.315 RESID 97 (E): C 178.748 178.748 179.136 -0.388 RESID 97 (E): CA 59.912 59.912 59.185 0.727 RESID 97 (E): CB 29.195 29.195 28.424 0.770 RESID 97 (E): H 9.003 9.003 8.421 0.582 RESID 98 (L): N 120.942 120.942 121.537 -0.595 RESID 98 (L): HA 3.614 3.614 4.183 -0.569 RESID 98 (L): C 177.796 177.796 179.021 -1.225 RESID 98 (L): CA 58.090 58.090 57.738 0.352 RESID 98 (L): CB 39.778 39.778 41.691 -1.913 RESID 98 (L): H 8.656 8.656 7.972 0.684 RESID 99 (Y): N 118.313 118.313 118.025 0.288 RESID 99 (Y): C 177.077 177.077 178.360 -1.283 RESID 99 (Y): CA 62.622 62.622 59.832 2.790 RESID 99 (Y): CB 38.742 38.742 37.247 1.495 RESID 99 (Y): H 7.522 7.522 8.576 -1.054 RESID 100 (R): N 118.101 118.101 120.352 -2.251 RESID 100 (R): C 178.616 178.616 178.335 0.281 RESID 100 (R): CA 59.915 59.915 58.752 1.163 RESID 100 (R): CB 29.100 29.100 29.471 -0.371 RESID 100 (R): H 8.243 8.243 8.266 -0.023 RESID 101 (A): N 120.972 120.972 121.868 -0.896 RESID 101 (A): HA 4.145 4.145 3.891 0.254 RESID 101 (A): C 181.359 181.359 179.609 1.750 RESID 101 (A): CA 55.057 55.057 54.890 0.167 RESID 101 (A): CB 17.543 17.543 18.353 -0.810 RESID 101 (A): H 8.352 8.352 7.859 0.493 RESID 102 (L): N 115.683 115.683 117.654 -1.971 RESID 102 (L): HA 4.333 4.333 4.275 0.058 RESID 102 (L): C 178.583 178.583 179.781 -1.198 RESID 102 (L): CA 57.634 57.634 57.866 -0.232 RESID 102 (L): CB 41.716 41.716 41.195 0.521 RESID 102 (L): H 7.960 7.960 8.170 -0.210 RESID 103 (N): N 118.957 118.957 119.585 -0.628 RESID 103 (N): C 177.470 177.470 178.189 -0.719 RESID 103 (N): CA 56.974 56.974 55.806 1.167 RESID 103 (N): CB 38.140 38.140 38.821 -0.681 RESID 103 (N): H 9.301 9.301 8.393 0.908 RESID 104 (M): N 113.763 113.763 116.589 -2.826 RESID 104 (M): CA 57.362 57.362 57.355 0.007 RESID 104 (M): CB 31.895 31.895 31.951 -0.056 RESID 104 (M): H 8.332 8.332 8.159 0.173 RESID 105 (H): N 116.024 116.024 115.728 0.296 RESID 105 (H): HA 3.764 3.764 4.589 -0.825 RESID 105 (H): C 176.939 176.939 176.789 0.150 RESID 105 (H): CA 59.069 59.069 57.797 1.272 RESID 105 (H): H 7.156 7.156 8.355 -1.199 RESID 106 (Y): N 113.161 113.161 116.533 -3.372 RESID 106 (Y): C 173.767 173.767 175.850 -2.083 RESID 106 (Y): CA 58.488 58.488 59.407 -0.919 RESID 106 (Y): CB 38.225 38.225 40.141 -1.916 RESID 106 (Y): H 7.204 7.204 8.417 -1.213 RESID 107 (N): N 118.875 118.875 115.726 3.149 RESID 107 (N): HA 3.922 3.922 4.773 -0.851 RESID 107 (N): C 175.815 175.815 174.863 0.952 RESID 107 (N): CA 51.233 51.233 53.272 -2.039 RESID 107 (N): CB 38.142 38.142 39.335 -1.193 RESID 107 (N): H 8.127 8.127 8.318 -0.191 RESID 108 (K): N 122.850 122.850 121.757 1.093 RESID 108 (K): HA 3.954 3.954 4.333 -0.379 RESID 108 (K): C 177.586 177.586 176.573 1.013 RESID 108 (K): CA 59.749 59.749 58.103 1.646 RESID 108 (K): CB 31.498 31.498 32.766 -1.268 RESID 108 (K): H 7.772 7.772 8.891 -1.119 RESID 109 (A): N 118.054 118.054 119.585 -1.531 RESID 109 (A): HA 4.137 4.137 3.953 0.184 RESID 109 (A): C 177.889 177.889 176.497 1.392 RESID 109 (A): CA 52.299 52.299 52.681 -0.382 RESID 109 (A): CB 17.787 17.787 17.026 0.761 RESID 109 (A): H 8.307 8.307 7.878 0.429 RESID 110 (N): N 115.542 115.542 116.938 -1.396 RESID 110 (N): HA 4.480 4.480 4.440 0.040 RESID 110 (N): C 174.277 174.277 174.369 -0.092 RESID 110 (N): CA 53.504 53.504 53.549 -0.045 RESID 110 (N): CB 37.283 37.283 36.640 0.643 RESID 110 (N): H 8.353 8.353 8.336 0.017 RESID 111 (D): N 114.692 114.692 121.337 -6.645 RESID 111 (D): HA 4.485 4.485 4.447 0.038 RESID 111 (D): C 174.868 174.868 175.051 -0.183 RESID 111 (D): CA 53.227 53.227 54.766 -1.539 RESID 111 (D): CB 39.228 39.228 41.813 -2.585 RESID 111 (D): H 8.297 8.297 8.001 0.296 RESID 112 (F): N 120.927 120.927 120.644 0.283 RESID 112 (F): HA 4.752 4.752 4.684 0.068 RESID 112 (F): C 174.633 174.633 175.787 -1.154 RESID 112 (F): CA 56.346 56.346 57.436 -1.090 RESID 112 (F): H 7.784 7.784 7.825 -0.041 RESID 113 (E): N 128.111 128.111 123.402 4.709 RESID 113 (E): HA 4.011 4.011 4.266 -0.255 RESID 113 (E): C 173.502 173.502 175.936 -2.434 RESID 113 (E): CA 55.100 55.100 56.466 -1.366 RESID 113 (E): H 7.752 7.752 8.862 -1.110 RESID 114 (V): N 129.326 129.326 112.643 16.683 RESID 114 (V): HA 3.241 3.241 3.585 -0.344 RESID 114 (V): CA 60.838 60.838 61.465 -0.627 RESID 114 (V): CB 32.609 32.609 30.359 2.250 RESID 114 (V): H 8.008 8.008 7.845 0.163 RESID 115 (P): HA 4.429 4.429 4.550 -0.121 RESID 115 (P): C 177.421 177.421 177.840 -0.419 RESID 115 (P): CA 61.882 61.882 62.395 -0.513 RESID 115 (P): CB 30.974 30.974 32.918 -1.944 RESID 116 (E): N 123.936 123.936 120.808 3.128 RESID 116 (E): C 179.034 179.034 178.781 0.253 RESID 116 (E): CA 58.913 58.913 60.111 -1.198 RESID 116 (E): CB 28.378 28.378 29.351 -0.973 RESID 116 (E): H 8.757 8.757 8.779 -0.022 RESID 117 (R): N 116.943 116.943 118.321 -1.378 RESID 117 (R): C 177.570 177.570 178.581 -1.011 RESID 117 (R): CA 57.033 57.033 59.158 -2.125 RESID 117 (R): CB 28.172 28.172 29.626 -1.454 RESID 117 (R): H 8.733 8.733 8.309 0.424 RESID 118 (F): N 117.528 117.528 120.334 -2.806 RESID 118 (F): HA 4.137 4.137 4.398 -0.261 RESID 118 (F): C 176.992 176.992 177.404 -0.412 RESID 118 (F): CA 61.627 61.627 61.214 0.413 RESID 118 (F): CB 37.386 37.386 39.202 -1.816 RESID 118 (F): H 7.606 7.606 7.988 -0.382 RESID 119 (L): N 118.483 118.483 118.643 -0.160 RESID 119 (L): HA 3.684 3.684 4.022 -0.338 RESID 119 (L): C 178.802 178.802 179.273 -0.471 RESID 119 (L): CA 59.875 59.875 56.796 3.079 RESID 119 (L): CB 39.453 39.453 40.247 -0.794 RESID 119 (L): H 7.248 7.248 7.898 -0.650 RESID 120 (E): N 117.870 117.870 121.119 -3.249 RESID 120 (E): C 179.932 179.932 179.221 0.711 RESID 120 (E): CA 59.150 59.150 59.137 0.013 RESID 120 (E): CB 28.878 28.878 29.365 -0.487 RESID 120 (E): H 7.423 7.423 8.278 -0.855 RESID 121 (V): N 120.777 120.777 120.228 0.549 RESID 121 (V): HA 3.545 3.545 3.577 -0.032 RESID 121 (V): C 179.302 179.302 178.034 1.268 RESID 121 (V): CA 66.875 66.875 66.848 0.027 RESID 121 (V): CB 30.823 30.823 31.724 -0.901 RESID 121 (V): H 8.313 8.313 8.015 0.298 RESID 122 (A): N 127.029 127.029 121.148 5.881 RESID 122 (A): HA 4.251 4.251 4.154 0.097 RESID 122 (A): C 178.366 178.366 179.610 -1.244 RESID 122 (A): CA 54.748 54.748 54.919 -0.171 RESID 122 (A): CB 16.565 16.565 18.320 -1.755 RESID 122 (A): H 8.896 8.896 8.143 0.753 RESID 123 (Q): N 119.887 119.887 118.970 0.917 RESID 123 (Q): C 177.908 177.908 178.508 -0.600 RESID 123 (Q): CA 60.671 60.671 59.146 1.525 RESID 123 (Q): H 8.349 8.349 7.797 0.552 RESID 124 (I): N 120.632 120.632 118.733 1.899 RESID 124 (I): HA 3.651 3.651 3.753 -0.102 RESID 124 (I): C 178.703 178.703 178.329 0.374 RESID 124 (I): CA 65.945 65.945 65.203 0.742 RESID 124 (I): H 8.204 8.204 8.154 0.050 RESID 125 (T): N 115.084 115.084 115.533 -0.449 RESID 125 (T): C 175.568 175.568 176.509 -0.941 RESID 125 (T): CA 67.872 67.872 66.910 0.962 RESID 125 (T): H 8.399 8.399 8.157 0.242 RESID 126 (L): N 125.011 125.011 122.369 2.642 RESID 126 (L): HA 4.085 4.085 4.384 -0.299 RESID 126 (L): C 178.559 178.559 178.142 0.417 RESID 126 (L): CA 58.843 58.843 58.330 0.513 RESID 126 (L): CB 41.421 41.421 41.911 -0.490 RESID 126 (L): H 8.728 8.728 8.155 0.573 RESID 127 (R): N 117.076 117.076 119.376 -2.300 RESID 127 (R): HA 3.929 3.929 4.036 -0.107 RESID 127 (R): C 177.984 177.984 178.691 -0.707 RESID 127 (R): CA 60.685 60.685 59.755 0.930 RESID 127 (R): CB 28.079 28.079 30.038 -1.959 RESID 127 (R): H 8.213 8.213 8.218 -0.005 RESID 128 (E): N 118.617 118.617 119.554 -0.937 RESID 128 (E): HA 4.147 4.147 4.196 -0.049 RESID 128 (E): C 181.150 181.150 179.203 1.947 RESID 128 (E): CA 59.508 59.508 58.725 0.783 RESID 128 (E): H 8.478 8.478 8.093 0.385 RESID 129 (F): N 119.267 119.267 121.101 -1.834 RESID 129 (F): HA 4.104 4.104 4.297 -0.193 RESID 129 (F): C 177.170 177.170 177.655 -0.485 RESID 129 (F): CA 63.694 63.694 62.264 1.430 RESID 129 (F): H 8.570 8.570 8.507 0.063 RESID 130 (F): N 118.739 118.739 119.900 -1.161 RESID 130 (F): HA 3.884 3.884 4.038 -0.154 RESID 130 (F): C 175.860 175.860 177.217 -1.357 RESID 130 (F): CA 62.819 62.819 61.986 0.833 RESID 130 (F): H 8.740 8.740 8.892 -0.152 RESID 131 (N): N 116.028 116.028 118.026 -1.998 RESID 131 (N): HA 4.373 4.373 4.447 -0.074 RESID 131 (N): C 178.228 178.228 177.701 0.527 RESID 131 (N): CA 55.150 55.150 56.192 -1.042 RESID 131 (N): H 8.864 8.864 8.418 0.446 RESID 132 (A): N 120.922 120.922 122.940 -2.018 RESID 132 (A): HA 4.020 4.020 4.063 -0.043 RESID 132 (A): C 178.515 178.515 179.404 -0.889 RESID 132 (A): CA 54.924 54.924 55.215 -0.291 RESID 132 (A): CB 18.441 18.441 18.806 -0.365 RESID 132 (A): H 7.745 7.745 7.749 -0.004 RESID 133 (I): N 118.200 118.200 120.211 -2.011 RESID 133 (I): HA 3.235 3.235 3.858 -0.623 RESID 133 (I): C 180.606 180.606 178.153 2.453 RESID 133 (I): CA 65.215 65.215 64.397 0.818 RESID 133 (I): CB 38.291 38.291 37.664 0.627 RESID 133 (I): H 7.999 7.999 8.047 -0.048 RESID 134 (I): N 122.564 122.564 119.806 2.758 RESID 134 (I): HA 3.788 3.788 3.600 0.188 RESID 134 (I): C 177.215 177.215 177.084 0.131 RESID 134 (I): CA 63.584 63.584 63.654 -0.070 RESID 134 (I): CB 35.636 35.636 37.412 -1.776 RESID 134 (I): H 8.670 8.670 7.867 0.803 RESID 135 (A): N 119.989 119.989 120.938 -0.949 RESID 135 (A): HA 4.357 4.357 4.190 0.167 RESID 135 (A): C 177.786 177.786 177.945 -0.159 RESID 135 (A): CA 51.521 51.521 52.875 -1.354 RESID 135 (A): CB 18.839 18.839 19.708 -0.869 RESID 135 (A): H 6.898 6.898 7.928 -1.030 RESID 136 (G): N 107.682 107.682 105.186 2.496 RESID 136 (G): C 176.324 176.324 175.367 0.957 RESID 136 (G): CA 45.469 45.469 44.906 0.563 RESID 136 (G): H 7.913 7.913 7.677 0.236 RESID 137 (K): N 117.213 117.213 118.877 -1.664 RESID 137 (K): HA 4.004 4.004 4.428 -0.424 RESID 137 (K): C 176.616 176.616 176.730 -0.114 RESID 137 (K): CA 57.499 57.499 56.040 1.459 RESID 137 (K): CB 30.927 30.927 32.039 -1.112 RESID 137 (K): H 8.312 8.312 8.212 0.100 RESID 138 (D): N 113.545 113.545 118.433 -4.888 RESID 138 (D): HA 3.061 3.061 2.740 0.321 RESID 138 (D): C 174.698 174.698 176.427 -1.729 RESID 138 (D): CA 53.694 53.694 55.300 -1.606 RESID 138 (D): CB 36.008 36.008 39.221 -3.213 RESID 138 (D): H 8.465 8.465 7.739 0.726 RESID 139 (V): N 115.191 115.191 118.418 -3.227 RESID 139 (V): HA 3.886 3.886 3.587 0.299 RESID 139 (V): C 175.889 175.889 176.641 -0.752 RESID 139 (V): CA 62.793 62.793 64.877 -2.084 RESID 139 (V): CB 30.662 30.662 31.977 -1.315 RESID 139 (V): H 6.610 6.610 7.533 -0.923 RESID 140 (D): N 123.363 123.363 113.377 9.986 RESID 140 (D): C 175.234 175.234 174.255 0.979 RESID 140 (D): CA 50.221 50.221 55.784 -5.563 RESID 140 (D): CB 42.254 42.254 39.732 2.522 RESID 140 (D): H 7.553 7.553 7.752 -0.199 RESID 141 (P): HA 4.682 4.682 4.596 0.086 RESID 141 (P): C 178.678 178.678 177.577 1.101 RESID 141 (P): CA 64.532 64.532 64.914 -0.382 RESID 141 (P): CB 31.331 31.331 31.859 -0.528 RESID 142 (S): N 114.421 114.421 113.238 1.183 RESID 142 (S): HA 4.565 4.565 4.667 -0.102 RESID 142 (S): C 176.524 176.524 176.409 0.115 RESID 142 (S): CA 58.711 58.711 60.614 -1.903 RESID 142 (S): CB 62.783 62.783 63.995 -1.212 RESID 142 (S): H 8.703 8.703 8.107 0.596 RESID 143 (W): N 123.598 123.598 122.963 0.635 RESID 143 (W): HA 4.136 4.136 4.410 -0.274 RESID 143 (W): C 177.113 177.113 177.052 0.061 RESID 143 (W): CA 59.803 59.803 58.742 1.061 RESID 143 (W): CB 26.364 26.364 28.028 -1.664 RESID 143 (W): H 8.374 8.374 7.927 0.447 RESID 144 (K): N 119.293 119.293 119.031 0.262 RESID 144 (K): HA 2.719 2.719 3.006 -0.287 RESID 144 (K): C 177.243 177.243 177.689 -0.446 RESID 144 (K): CA 58.851 58.851 59.103 -0.252 RESID 144 (K): CB 29.373 29.373 31.004 -1.631 RESID 144 (K): H 7.196 7.196 6.882 0.314 RESID 145 (K): N 116.440 116.440 119.620 -3.180 RESID 145 (K): HA 3.490 3.490 4.112 -0.622 RESID 145 (K): C 179.149 179.149 178.749 0.400 RESID 145 (K): CA 59.271 59.271 59.037 0.234 RESID 145 (K): CB 30.521 30.521 32.002 -1.481 RESID 145 (K): H 7.389 7.389 7.812 -0.423 RESID 146 (A): N 118.582 118.582 123.429 -4.847 RESID 146 (A): HA 3.932 3.932 4.009 -0.077 RESID 146 (A): C 179.968 179.968 179.609 0.359 RESID 146 (A): CA 54.241 54.241 54.953 -0.711 RESID 146 (A): CB 17.689 17.689 18.151 -0.462 RESID 146 (A): H 7.112 7.112 7.722 -0.610 RESID 147 (I): N 118.537 118.537 119.425 -0.888 RESID 147 (I): HA 3.642 3.642 3.450 0.192 RESID 147 (I): C 178.919 178.919 177.806 1.113 RESID 147 (I): CA 64.418 64.418 64.963 -0.545 RESID 147 (I): CB 36.519 36.519 37.102 -0.583 RESID 147 (I): H 6.734 6.734 7.825 -1.091 RESID 148 (Y): N 121.033 121.033 118.042 2.991 RESID 148 (Y): HA 4.489 4.489 3.718 0.771 RESID 148 (Y): C 178.348 178.348 178.267 0.081 RESID 148 (Y): CA 57.389 57.389 59.349 -1.960 RESID 148 (Y): CB 35.280 35.280 36.472 -1.192 RESID 148 (Y): H 8.126 8.126 7.730 0.396 RESID 149 (K): N 114.484 114.484 119.394 -4.910 RESID 149 (K): C 178.051 178.051 179.107 -1.056 RESID 149 (K): CA 59.036 59.036 59.133 -0.097 RESID 149 (K): CB 31.575 31.575 32.797 -1.222 RESID 149 (K): H 7.364 7.364 7.778 -0.414 RESID 150 (V): N 117.812 117.812 116.785 1.027 RESID 150 (V): HA 3.770 3.770 3.753 0.017 RESID 150 (V): C 178.786 178.786 177.817 0.969 RESID 150 (V): CA 65.070 65.070 65.818 -0.748 RESID 150 (V): CB 29.515 29.515 31.672 -2.157 RESID 150 (V): H 7.254 7.254 7.685 -0.431 RESID 151 (I): N 117.884 117.884 116.051 1.833 RESID 151 (I): C 180.539 180.539 177.175 3.364 RESID 151 (I): CA 61.490 61.490 63.655 -2.165 RESID 151 (I): CB 33.994 33.994 38.221 -4.228 RESID 151 (I): H 8.154 8.154 8.063 0.091 RESID 152 (C): N 118.649 118.649 117.335 1.314 RESID 152 (C): HA 4.153 4.153 4.375 -0.222 RESID 152 (C): C 174.888 174.888 176.600 -1.712 RESID 152 (C): CA 61.052 61.052 59.878 1.174 RESID 152 (C): CB 36.364 36.364 27.945 8.419 RESID 152 (C): H 8.711 8.711 8.104 0.607 RESID 153 (K): N 118.498 118.498 121.264 -2.766 RESID 153 (K): C 177.389 177.389 177.920 -0.531 RESID 153 (K): CA 56.243 56.243 58.937 -2.694 RESID 153 (K): CB 31.343 31.343 32.310 -0.967 RESID 153 (K): H 6.782 6.782 7.992 -1.210 RESID 154 (L): N 117.318 117.318 116.865 0.453 RESID 154 (L): HA 4.576 4.576 4.332 0.244 RESID 154 (L): C 177.161 177.161 177.400 -0.239 RESID 154 (L): CA 53.782 53.782 55.423 -1.641 RESID 154 (L): CB 40.881 40.881 42.066 -1.185 RESID 154 (L): H 7.616 7.616 7.287 0.329 RESID 155 (D): N 121.564 121.564 119.902 1.662 RESID 155 (D): C 177.094 177.094 175.295 1.799 RESID 155 (D): CA 55.732 55.732 55.611 0.121 RESID 155 (D): CB 40.139 40.139 41.452 -1.313 RESID 155 (D): H 7.582 7.582 7.637 -0.055 RESID 156 (S): N 117.352 117.352 120.522 -3.170 RESID 156 (S): HA 4.818 4.818 4.724 0.094 RESID 156 (S): C 173.409 173.409 173.036 0.373 RESID 156 (S): CA 57.073 57.073 57.757 -0.684 RESID 156 (S): CB 65.150 65.150 67.377 -2.227 RESID 156 (S): H 8.846 8.846 8.366 0.480 RESID 157 (E): N 120.688 120.688 121.050 -0.362 RESID 157 (E): HA 4.038 4.038 4.690 -0.652 RESID 157 (E): C 176.332 176.332 176.978 -0.646 RESID 157 (E): CA 56.464 56.464 55.160 1.304 RESID 157 (E): CB 29.206 29.206 30.301 -1.095 RESID 157 (E): H 8.356 8.356 8.400 -0.044 RESID 158 (V): N 126.906 126.906 116.741 10.165 RESID 158 (V): HA 3.449 3.449 4.199 -0.750 RESID 158 (V): C 176.382 176.382 175.149 1.233 RESID 158 (V): CA 59.584 59.584 60.102 -0.518 RESID 158 (V): CB 31.160 31.160 31.161 -0.001 RESID 158 (V): H 8.561 8.561 7.468 1.093 RESID 159 (P): HA 4.403 4.403 4.376 0.027 RESID 159 (P): C 176.757 176.757 178.129 -1.372 RESID 159 (P): CA 63.845 63.845 63.266 0.579 RESID 159 (P): CB 32.106 32.106 32.136 -0.030 RESID 160 (E): N 122.904 122.904 120.970 1.934 RESID 160 (E): HA 4.008 4.008 3.547 0.461 RESID 160 (E): C 179.132 179.132 176.260 2.872 RESID 160 (E): CA 59.407 59.407 59.067 0.340 RESID 160 (E): CB 28.991 28.991 29.701 -0.710 RESID 160 (E): H 8.650 8.650 8.659 -0.009 RESID 161 (I): N 119.782 119.782 114.614 5.168 RESID 161 (I): HA 4.146 4.146 3.993 0.153 RESID 161 (I): C 176.176 176.176 174.270 1.906 RESID 161 (I): CA 62.034 62.034 60.392 1.642 RESID 161 (I): CB 37.113 37.113 39.456 -2.343 RESID 161 (I): H 8.448 8.448 7.371 1.077 RESID 162 (F): N 117.594 117.594 123.210 -5.616 RESID 162 (F): C 176.115 176.115 176.723 -0.608 RESID 162 (F): CA 61.009 61.009 59.956 1.053 RESID 162 (F): CB 38.394 38.394 39.013 -0.619 RESID 162 (F): H 8.145 8.145 8.406 -0.261 RESID 163 (K): N 116.083 116.083 119.176 -3.093 RESID 163 (K): C 178.196 178.196 176.857 1.339 RESID 163 (K): CA 58.136 58.136 58.083 0.053 RESID 163 (K): CB 31.694 31.694 32.881 -1.187 RESID 163 (K): H 8.232 8.232 7.942 0.290 RESID 164 (S): N 113.680 113.680 111.481 2.199 RESID 164 (S): CA 55.205 55.205 56.913 -1.708 RESID 164 (S): CB 63.265 63.265 64.396 -1.131 RESID 164 (S): H 7.708 7.708 7.480 0.228 RESID 165 (P): HA 4.580 4.580 4.339 0.241 RESID 165 (P): C 177.541 177.541 176.549 0.992 RESID 165 (P): CA 63.950 63.950 64.361 -0.411 RESID 165 (P): CB 30.686 30.686 31.837 -1.151 RESID 166 (N): N 116.304 116.304 118.660 -2.356 RESID 166 (N): HA 5.029 5.029 3.776 1.253 RESID 166 (N): C 175.811 175.811 176.857 -1.046 RESID 166 (N): CA 51.962 51.962 54.608 -2.646 RESID 166 (N): CB 37.915 37.915 37.529 0.386 RESID 166 (N): H 8.216 8.216 8.257 -0.041 RESID 167 (C): N 116.078 116.078 119.508 -3.430 RESID 167 (C): HA 4.011 4.011 4.156 -0.145 RESID 167 (C): C 175.057 175.057 175.935 -0.878 RESID 167 (C): CA 59.816 59.816 60.962 -1.146 RESID 167 (C): CB 27.446 27.446 26.584 0.862 RESID 167 (C): H 7.246 7.246 7.894 -0.648 RESID 168 (L): N 120.082 120.082 119.982 0.100 RESID 168 (L): HA 3.880 3.880 4.113 -0.233 RESID 168 (L): C 178.541 178.541 178.503 0.038 RESID 168 (L): CA 57.734 57.734 56.580 1.154 RESID 168 (L): CB 38.825 38.825 40.047 -1.222 RESID 168 (L): H 8.451 8.451 8.020 0.431 RESID 169 (Q): N 116.700 116.700 120.468 -3.768 RESID 169 (Q): HA 4.064 4.064 3.964 0.100 RESID 169 (Q): C 177.378 177.378 177.809 -0.431 RESID 169 (Q): CA 57.675 57.675 58.703 -1.028 RESID 169 (Q): CB 27.710 27.710 28.477 -0.767 RESID 169 (Q): H 7.665 7.665 7.716 -0.051 RESID 170 (E): N 116.701 116.701 119.151 -2.450 RESID 170 (E): HA 4.214 4.214 4.095 0.119 RESID 170 (E): C 177.730 177.730 177.891 -0.161 RESID 170 (E): CA 56.899 56.899 58.373 -1.474 RESID 170 (E): H 7.405 7.405 7.678 -0.273 RESID 171 (L): N 118.021 118.021 117.293 0.728 RESID 171 (L): HA 4.209 4.209 4.156 0.053 RESID 171 (L): C 177.005 177.005 177.500 -0.495 RESID 171 (L): CA 55.870 55.870 55.883 -0.013 RESID 171 (L): CB 43.680 43.680 42.017 1.663 RESID 171 (L): H 7.823 7.823 7.476 0.347 RESID 172 (L): N 117.580 117.580 117.901 -0.321 RESID 172 (L): HA 4.571 4.571 4.356 0.215 RESID 172 (L): C 176.411 176.411 176.278 0.133 RESID 172 (L): CA 53.972 53.972 53.564 0.408 RESID 172 (L): CB 40.483 40.483 38.868 1.615 RESID 172 (L): H 7.306 7.306 7.452 -0.146 RESID 173 (H): N 123.310 123.310 124.827 -1.517 RESID 173 (H): C 179.022 179.022 174.345 4.677 RESID 173 (H): CA 56.693 56.693 55.610 1.083 RESID 173 (H): CB 29.371 29.371 29.341 0.030 RESID 173 (H): H 8.028 8.028 8.672 -0.644 N HA C CA CB H RESID 13 (M): 2.865 ----- -0.773 -2.444 0.795 -0.139 RESID 14 (Q): 4.165 0.300 0.614 -2.876 1.748 0.159 RESID 15 (E): 1.314 ----- 0.253 0.533 -1.460 0.506 RESID 16 (G): 0.918 ----- 0.012 -0.845 ----- -0.408 RESID 17 (L): -0.761 ----- 2.144 -1.222 -1.705 0.295 RESID 18 (S): 8.299 ----- ----- -1.578 1.990 2.943 RESID 19 (P): ----- ----- -2.309 ----- ----- ----- RESID 20 (N): 6.158 ----- ----- ----- ----- -0.503 RESID 25 (A): ----- ----- ----- ----- 0.226 ----- RESID 26 (K): -0.473 ----- ----- -2.880 ----- -0.678 RESID 31 (Y): ----- -0.324 0.319 1.744 ----- ----- RESID 32 (T): -3.496 -0.327 -2.434 -3.456 -2.093 0.551 RESID 33 (R): 3.452 ----- -1.451 1.232 0.303 0.464 RESID 34 (Y): -11.154 ----- ----- -4.984 ----- 0.333 RESID 35 (P): ----- ----- 0.810 ----- ----- ----- RESID 36 (S): -3.779 ----- 2.728 2.843 ----- 0.023 RESID 37 (S): -1.352 ----- 1.216 -0.527 5.612 -0.393 RESID 38 (N): -4.749 -0.139 0.239 -0.123 -0.674 0.808 RESID 39 (M): 2.846 0.565 0.568 0.261 -0.274 0.187 RESID 40 (L): -3.540 -0.275 -0.101 -0.229 -1.003 -0.198 RESID 41 (K): -0.359 -0.802 -0.413 -0.484 -1.433 -0.395 RESID 42 (T): -3.101 -0.021 -1.125 -1.105 -0.775 -0.598 RESID 43 (Y): -1.613 -0.182 -2.637 2.975 -0.229 0.371 RESID 44 (F): 4.712 0.013 -0.211 0.255 -1.149 -0.082 RESID 45 (S): -3.842 -0.122 -1.048 0.385 -0.793 0.197 RESID 46 (D): -0.454 -0.108 -0.730 -1.058 -2.209 1.194 RESID 47 (V): 0.001 0.233 -0.342 -0.832 1.861 0.499 RESID 48 (K): -1.964 0.241 -0.460 -0.522 -0.357 0.124 RESID 49 (F): 2.063 -0.357 -0.247 1.838 0.992 0.917 RESID 50 (N): -8.116 ----- -0.125 -0.203 ----- -1.062 RESID 51 (R): -0.143 ----- ----- -0.554 ----- -1.124 RESID 52 (C): 1.064 -0.071 1.103 -1.724 ----- -0.651 RESID 53 (I): 4.786 -0.209 0.068 0.286 0.271 0.406 RESID 54 (T): ----- ----- -0.702 0.292 ----- ----- RESID 55 (S): -3.158 ----- ----- ----- ----- -0.203 RESID 56 (Q): ----- ----- 1.791 ----- ----- ----- RESID 57 (L): -4.178 1.160 0.084 -2.360 -4.744 0.731 RESID 58 (I): 4.107 1.231 -0.520 -2.800 -6.810 0.016 RESID 59 (K): 0.083 ----- -1.122 -1.528 7.401 -0.530 RESID 60 (W): -1.320 -0.830 -0.822 0.963 3.142 -0.399 RESID 61 (F): -0.472 0.534 ----- -2.159 ----- -1.024 RESID 62 (S): 7.555 ----- 0.734 -5.602 ----- 0.582 RESID 63 (N): -5.657 ----- -0.374 3.772 ----- -0.234 RESID 64 (F): -8.419 ----- ----- -5.594 ----- -1.273 RESID 65 (R): -1.918 ----- ----- -0.697 ----- -0.294 RESID 66 (E): 2.261 0.490 -4.095 0.481 ----- -0.705 RESID 67 (F): -10.948 ----- -0.905 -0.581 ----- -1.207 RESID 68 (Y): -1.211 ----- -0.769 0.421 ----- -1.292 RESID 69 (Y): -4.150 0.041 3.129 -0.358 ----- 0.830 RESID 70 (I): 5.609 0.450 1.686 1.557 -0.967 0.540 RESID 71 (Q): -0.610 0.417 -0.120 -0.344 ----- -0.013 RESID 72 (M): -0.328 0.127 -0.871 0.399 ----- 0.092 RESID 73 (E): -1.819 0.205 -1.109 0.753 ----- -0.083 RESID 74 (K): -0.350 -0.060 0.735 1.155 ----- 0.390 RESID 75 (Y): -1.867 -0.118 0.652 3.607 ----- 0.631 RESID 76 (A): 3.942 0.140 -0.214 1.051 0.388 0.178 RESID 77 (R): -3.987 0.076 1.142 0.799 ----- 0.203 RESID 78 (Q): 1.273 -0.213 -0.908 0.013 -0.961 -0.046 RESID 79 (A): -2.799 0.218 0.262 -0.411 -1.561 -0.182 RESID 80 (I): 0.320 0.286 2.936 0.289 -0.627 -0.146 RESID 81 (N): 3.827 -0.021 -0.417 0.202 -0.991 0.260 RESID 82 (D): 2.305 0.065 -0.470 0.072 -2.237 0.335 RESID 83 (G): -0.900 ----- 0.117 0.292 ----- -0.204 RESID 84 (V): 2.732 -0.221 0.934 0.785 -1.794 0.585 RESID 85 (T): -1.056 0.135 -0.320 -0.433 0.555 0.743 RESID 86 (S): -1.732 0.394 -0.562 -1.703 -0.149 -0.169 RESID 87 (T): 0.385 -0.017 0.023 0.205 -0.879 0.026 RESID 88 (E): -2.544 -0.210 -0.365 -0.509 -0.974 -0.547 RESID 89 (E): -3.570 -0.121 -1.080 -1.219 -0.362 -0.369 RESID 90 (L): 2.128 0.050 -2.337 -2.673 -2.566 -0.258 RESID 91 (S): 7.712 0.269 -0.670 -1.891 0.260 0.613 RESID 92 (I): 0.877 0.275 -2.174 0.870 -1.094 1.226 RESID 93 (T): -3.263 0.383 0.589 -5.232 2.708 -1.398 RESID 94 (R): -10.080 -1.321 -1.036 1.226 -3.550 0.269 RESID 95 (D): -5.042 1.406 -0.815 -4.087 1.695 -0.757 RESID 96 (C): -4.684 ----- -2.679 -6.474 2.366 -0.878 RESID 97 (E): 3.315 ----- -0.388 0.727 0.770 0.582 RESID 98 (L): -0.595 -0.569 -1.225 0.352 -1.913 0.684 RESID 99 (Y): 0.288 ----- -1.283 2.790 1.495 -1.054 RESID 100 (R): -2.251 ----- 0.281 1.163 -0.371 -0.023 RESID 101 (A): -0.896 0.254 1.750 0.167 -0.810 0.493 RESID 102 (L): -1.971 0.058 -1.198 -0.232 0.521 -0.210 RESID 103 (N): -0.628 ----- -0.719 1.167 -0.681 0.908 RESID 104 (M): -2.826 ----- ----- 0.007 -0.056 0.173 RESID 105 (H): 0.296 -0.825 0.150 1.272 ----- -1.199 RESID 106 (Y): -3.372 ----- -2.083 -0.919 -1.916 -1.213 RESID 107 (N): 3.149 -0.851 0.952 -2.039 -1.193 -0.191 RESID 108 (K): 1.093 -0.379 1.013 1.646 -1.268 -1.119 RESID 109 (A): -1.531 0.184 1.392 -0.382 0.761 0.429 RESID 110 (N): -1.396 0.040 -0.092 -0.045 0.643 0.017 RESID 111 (D): -6.645 0.038 -0.183 -1.539 -2.585 0.296 RESID 112 (F): 0.283 0.068 -1.154 -1.090 ----- -0.041 RESID 113 (E): 4.709 -0.255 -2.434 -1.366 ----- -1.110 RESID 114 (V): 16.683 -0.344 ----- -0.627 2.250 0.163 RESID 115 (P): ----- -0.121 -0.419 -0.513 -1.944 ----- RESID 116 (E): 3.128 ----- 0.253 -1.198 -0.973 -0.022 RESID 117 (R): -1.378 ----- -1.011 -2.125 -1.454 0.424 RESID 118 (F): -2.806 -0.261 -0.412 0.413 -1.816 -0.382 RESID 119 (L): -0.160 -0.338 -0.471 3.079 -0.794 -0.650 RESID 120 (E): -3.249 ----- 0.711 0.013 -0.487 -0.855 RESID 121 (V): 0.549 -0.032 1.268 0.027 -0.901 0.298 RESID 122 (A): 5.881 0.097 -1.244 -0.171 -1.755 0.753 RESID 123 (Q): 0.917 ----- -0.600 1.525 ----- 0.552 RESID 124 (I): 1.899 -0.102 0.374 0.742 ----- 0.050 RESID 125 (T): -0.449 ----- -0.941 0.962 ----- 0.242 RESID 126 (L): 2.642 -0.299 0.417 0.513 -0.490 0.573 RESID 127 (R): -2.300 -0.107 -0.707 0.930 -1.959 -0.005 RESID 128 (E): -0.937 -0.049 1.947 0.783 ----- 0.385 RESID 129 (F): -1.834 -0.193 -0.485 1.430 ----- 0.063 RESID 130 (F): -1.161 -0.154 -1.357 0.833 ----- -0.152 RESID 131 (N): -1.998 -0.074 0.527 -1.042 ----- 0.446 RESID 132 (A): -2.018 -0.043 -0.889 -0.291 -0.365 -0.004 RESID 133 (I): -2.011 -0.623 2.453 0.818 0.627 -0.048 RESID 134 (I): 2.758 0.188 0.131 -0.070 -1.776 0.803 RESID 135 (A): -0.949 0.167 -0.159 -1.354 -0.869 -1.030 RESID 136 (G): 2.496 ----- 0.957 0.563 ----- 0.236 RESID 137 (K): -1.664 -0.424 -0.114 1.459 -1.112 0.100 RESID 138 (D): -4.888 0.321 -1.729 -1.606 -3.213 0.726 RESID 139 (V): -3.227 0.299 -0.752 -2.084 -1.315 -0.923 RESID 140 (D): 9.986 ----- 0.979 -5.563 2.522 -0.199 RESID 141 (P): ----- 0.086 1.101 -0.382 -0.528 ----- RESID 142 (S): 1.183 -0.102 0.115 -1.903 -1.212 0.596 RESID 143 (W): 0.635 -0.274 0.061 1.061 -1.664 0.447 RESID 144 (K): 0.262 -0.287 -0.446 -0.252 -1.631 0.314 RESID 145 (K): -3.180 -0.622 0.400 0.234 -1.481 -0.423 RESID 146 (A): -4.847 -0.077 0.359 -0.711 -0.462 -0.610 RESID 147 (I): -0.888 0.192 1.113 -0.545 -0.583 -1.091 RESID 148 (Y): 2.991 0.771 0.081 -1.960 -1.192 0.396 RESID 149 (K): -4.910 ----- -1.056 -0.097 -1.222 -0.414 RESID 150 (V): 1.027 0.017 0.969 -0.748 -2.157 -0.431 RESID 151 (I): 1.833 ----- 3.364 -2.165 -4.228 0.091 RESID 152 (C): 1.314 -0.222 -1.712 1.174 8.419 0.607 RESID 153 (K): -2.766 ----- -0.531 -2.694 -0.967 -1.210 RESID 154 (L): 0.453 0.244 -0.239 -1.641 -1.185 0.329 RESID 155 (D): 1.662 ----- 1.799 0.121 -1.313 -0.055 RESID 156 (S): -3.170 0.094 0.373 -0.684 -2.227 0.480 RESID 157 (E): -0.362 -0.652 -0.646 1.304 -1.095 -0.044 RESID 158 (V): 10.165 -0.750 1.233 -0.518 -0.001 1.093 RESID 159 (P): ----- 0.027 -1.372 0.579 -0.030 ----- RESID 160 (E): 1.934 0.461 2.872 0.340 -0.710 -0.009 RESID 161 (I): 5.168 0.153 1.906 1.642 -2.343 1.077 RESID 162 (F): -5.616 ----- -0.608 1.053 -0.619 -0.261 RESID 163 (K): -3.093 ----- 1.339 0.053 -1.187 0.290 RESID 164 (S): 2.199 ----- ----- -1.708 -1.131 0.228 RESID 165 (P): ----- 0.241 0.992 -0.411 -1.151 ----- RESID 166 (N): -2.356 1.253 -1.046 -2.646 0.386 -0.041 RESID 167 (C): -3.430 -0.145 -0.878 -1.146 0.862 -0.648 RESID 168 (L): 0.100 -0.233 0.038 1.154 -1.222 0.431 RESID 169 (Q): -3.768 0.100 -0.431 -1.028 -0.767 -0.051 RESID 170 (E): -2.450 0.119 -0.161 -1.474 ----- -0.273 RESID 171 (L): 0.728 0.053 -0.495 -0.013 1.663 0.347 RESID 172 (L): -0.321 0.215 0.133 0.408 1.615 -0.146 RESID 173 (H): -1.517 ----- 4.677 1.083 0.030 -0.644 DATA CS_STAT_INFO N RMS: 3.881 ppm Count: 144 Average Difference: 0.355 +/- 3.879 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 104 Average Difference: 0.000 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.279 ppm Count: 141 Average Difference: 0.060 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.776 ppm Count: 148 Average Difference: 0.372 +/- 1.742 ppm DATA CS_STAT_INFO CB RMS: 2.028 ppm Count: 112 Average Difference: 0.500 +/- 1.974 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 144 Average Difference: 0.005 +/- 0.638 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 126.122 -0.955 RESID 12 (A): C 177.566 177.566 177.227 0.339 RESID 12 (A): CA 52.067 52.067 50.958 1.109 RESID 12 (A): CB 18.456 18.456 20.819 -2.363 RESID 12 (A): H 8.311 8.311 8.369 -0.058 RESID 13 (M): N 119.278 119.278 121.866 -2.588 RESID 13 (M): C 176.325 176.325 176.466 -0.141 RESID 13 (M): CA 54.992 54.992 55.191 -0.199 RESID 13 (M): CB 32.308 32.308 31.572 0.736 RESID 13 (M): H 8.269 8.269 8.634 -0.365 RESID 14 (Q): N 120.869 120.869 125.355 -4.486 RESID 14 (Q): HA 4.399 4.399 4.256 0.143 RESID 14 (Q): C 175.644 175.644 175.315 0.329 RESID 14 (Q): CA 55.139 55.139 56.276 -1.137 RESID 14 (Q): CB 29.051 29.051 28.664 0.387 RESID 14 (Q): H 8.501 8.501 8.617 -0.116 RESID 15 (E): N 122.042 122.042 125.712 -3.670 RESID 15 (E): C 176.242 176.242 174.926 1.316 RESID 15 (E): CA 56.064 56.064 55.846 0.218 RESID 15 (E): CB 29.302 29.302 30.180 -0.878 RESID 15 (E): H 8.547 8.547 8.175 0.372 RESID 16 (G): N 108.821 108.821 111.302 -2.481 RESID 16 (G): C 172.949 172.949 174.759 -1.810 RESID 16 (G): CA 44.227 44.227 45.242 -1.015 RESID 16 (G): H 8.100 8.100 8.255 -0.155 RESID 17 (L): N 120.315 120.315 122.015 -1.700 RESID 17 (L): C 177.334 177.334 176.169 1.165 RESID 17 (L): CA 53.544 53.544 55.839 -2.295 RESID 17 (L): CB 42.140 42.140 42.428 -0.288 RESID 17 (L): H 8.222 8.222 8.147 0.075 RESID 18 (S): N 126.547 126.547 109.896 16.651 RESID 18 (S): CA 56.851 56.851 58.669 -1.819 RESID 18 (S): CB 64.636 64.636 61.451 3.185 RESID 18 (S): H 11.627 11.627 7.576 4.051 RESID 19 (P): C 175.118 175.118 178.275 -3.157 RESID 20 (N): N 121.372 121.372 113.798 7.574 RESID 20 (N): H 8.172 8.172 8.773 -0.601 RESID 25 (A): CB 18.020 18.020 18.761 -0.741 RESID 26 (K): N 118.490 118.490 118.798 -0.308 RESID 26 (K): CA 56.146 56.146 59.128 -2.982 RESID 26 (K): H 6.794 6.794 8.104 -1.310 RESID 31 (Y): HA 4.398 4.398 3.813 0.585 RESID 31 (Y): C 173.714 173.714 173.326 0.388 RESID 31 (Y): CA 59.757 59.757 56.669 3.088 RESID 32 (T): N 111.928 111.928 115.791 -3.863 RESID 32 (T): HA 4.209 4.209 4.490 -0.281 RESID 32 (T): C 171.061 171.061 174.904 -3.843 RESID 32 (T): CA 56.905 56.905 61.361 -4.456 RESID 32 (T): CB 69.707 69.707 70.710 -1.003 RESID 32 (T): H 8.237 8.237 7.492 0.745 RESID 33 (R): N 124.856 124.856 122.053 2.803 RESID 33 (R): C 176.451 176.451 176.818 -0.367 RESID 33 (R): CA 55.627 55.627 58.712 -3.084 RESID 33 (R): CB 29.861 29.861 30.553 -0.692 RESID 33 (R): H 9.159 9.159 8.163 0.996 RESID 34 (Y): N 117.908 117.908 120.047 -2.139 RESID 34 (Y): CA 55.320 55.320 56.380 -1.060 RESID 34 (Y): H 8.995 8.995 7.824 1.171 RESID 35 (P): C 177.280 177.280 177.854 -0.574 RESID 36 (S): N 116.410 116.410 116.718 -0.308 RESID 36 (S): C 178.938 178.938 176.694 2.244 RESID 36 (S): CA 64.815 64.815 62.557 2.258 RESID 36 (S): H 8.106 8.106 8.583 -0.477 RESID 37 (S): N 117.488 117.488 114.857 2.631 RESID 37 (S): C 177.698 177.698 176.433 1.265 RESID 37 (S): CA 61.357 61.357 61.248 0.109 RESID 37 (S): CB 68.118 68.118 62.789 5.329 RESID 37 (S): H 8.169 8.169 8.280 -0.111 RESID 38 (N): N 115.638 115.638 120.387 -4.749 RESID 38 (N): HA 4.259 4.259 4.424 -0.165 RESID 38 (N): C 177.868 177.868 177.683 0.185 RESID 38 (N): CA 55.907 55.907 56.569 -0.662 RESID 38 (N): CB 37.230 37.230 38.227 -0.997 RESID 38 (N): H 8.284 8.284 7.791 0.493 RESID 39 (M): N 121.352 121.352 120.105 1.247 RESID 39 (M): HA 4.170 4.170 3.637 0.533 RESID 39 (M): C 179.068 179.068 177.847 1.221 RESID 39 (M): CA 58.751 58.751 57.816 0.935 RESID 39 (M): CB 31.850 31.850 31.645 0.205 RESID 39 (M): H 7.857 7.857 8.256 -0.399 RESID 40 (L): N 118.936 118.936 120.382 -1.446 RESID 40 (L): HA 4.139 4.139 4.051 0.088 RESID 40 (L): C 178.700 178.700 178.718 -0.018 RESID 40 (L): CA 58.455 58.455 58.297 0.158 RESID 40 (L): CB 40.304 40.304 41.746 -1.442 RESID 40 (L): H 8.167 8.167 8.157 0.010 RESID 41 (K): N 116.791 116.791 117.880 -1.089 RESID 41 (K): HA 3.475 3.475 4.298 -0.823 RESID 41 (K): C 178.793 178.793 178.812 -0.019 RESID 41 (K): CA 59.161 59.161 59.592 -0.431 RESID 41 (K): CB 30.992 30.992 32.581 -1.589 RESID 41 (K): H 7.632 7.632 7.976 -0.344 RESID 42 (T): N 112.819 112.819 115.699 -2.880 RESID 42 (T): HA 4.230 4.230 4.218 0.012 RESID 42 (T): C 176.142 176.142 177.625 -1.483 RESID 42 (T): CA 65.107 65.107 67.067 -1.960 RESID 42 (T): CB 68.306 68.306 69.049 -0.743 RESID 42 (T): H 7.469 7.469 8.201 -0.732 RESID 43 (Y): N 118.565 118.565 119.558 -0.993 RESID 43 (Y): HA 4.204 4.204 4.309 -0.105 RESID 43 (Y): C 174.240 174.240 176.737 -2.497 RESID 43 (Y): CA 60.886 60.886 58.506 2.380 RESID 43 (Y): CB 38.165 38.165 38.261 -0.096 RESID 43 (Y): H 7.978 7.978 8.039 -0.061 RESID 44 (F): N 120.980 120.980 116.342 4.638 RESID 44 (F): HA 4.920 4.920 4.959 -0.039 RESID 44 (F): C 176.436 176.436 176.207 0.229 RESID 44 (F): CA 56.672 56.672 55.452 1.220 RESID 44 (F): CB 36.570 36.570 37.625 -1.055 RESID 44 (F): H 7.955 7.955 8.101 -0.146 RESID 45 (S): N 113.407 113.407 116.391 -2.984 RESID 45 (S): HA 4.373 4.373 4.506 -0.133 RESID 45 (S): C 174.424 174.424 175.397 -0.973 RESID 45 (S): CA 61.037 61.037 60.494 0.543 RESID 45 (S): CB 62.711 62.711 63.491 -0.780 RESID 45 (S): H 7.932 7.932 7.834 0.098 RESID 46 (D): N 118.099 118.099 120.162 -2.063 RESID 46 (D): HA 4.572 4.572 4.803 -0.231 RESID 46 (D): C 174.866 174.866 175.515 -0.649 RESID 46 (D): CA 53.602 53.602 54.229 -0.627 RESID 46 (D): CB 38.992 38.992 41.205 -2.213 RESID 46 (D): H 9.889 9.889 8.455 1.434 RESID 47 (V): N 121.496 121.496 121.483 0.013 RESID 47 (V): HA 4.058 4.058 3.976 0.082 RESID 47 (V): C 174.676 174.676 175.235 -0.559 RESID 47 (V): CA 61.006 61.006 61.123 -0.117 RESID 47 (V): CB 32.110 32.110 32.431 -0.321 RESID 47 (V): H 7.781 7.781 7.408 0.373 RESID 48 (K): N 126.100 126.100 127.537 -1.437 RESID 48 (K): HA 4.402 4.402 3.931 0.471 RESID 48 (K): C 175.564 175.564 176.357 -0.793 RESID 48 (K): CA 54.874 54.874 57.356 -2.482 RESID 48 (K): CB 30.189 30.189 32.653 -2.464 RESID 48 (K): H 8.245 8.245 8.370 -0.125 RESID 49 (F): N 125.341 125.341 113.233 12.108 RESID 49 (F): HA 3.813 3.813 4.171 -0.358 RESID 49 (F): C 175.708 175.708 174.271 1.437 RESID 49 (F): CA 60.861 60.861 57.645 3.216 RESID 49 (F): CB 38.616 38.616 36.124 2.492 RESID 49 (F): H 8.626 8.626 7.683 0.943 RESID 50 (N): N 115.408 115.408 118.870 -3.462 RESID 50 (N): C 176.072 176.072 176.365 -0.293 RESID 50 (N): CA 51.730 51.730 52.442 -0.712 RESID 50 (N): H 7.030 7.030 8.012 -0.982 RESID 51 (R): N 122.706 122.706 124.401 -1.695 RESID 51 (R): CA 59.534 59.534 59.210 0.324 RESID 51 (R): H 7.790 7.790 8.902 -1.112 RESID 52 (C): N 117.340 117.340 117.168 0.172 RESID 52 (C): HA 4.108 4.108 4.162 -0.054 RESID 52 (C): C 178.200 178.200 177.351 0.849 RESID 52 (C): CA 61.143 61.143 61.562 -0.419 RESID 52 (C): H 7.681 7.681 8.380 -0.699 RESID 53 (I): N 122.321 122.321 117.135 5.186 RESID 53 (I): HA 3.588 3.588 3.671 -0.083 RESID 53 (I): C 177.492 177.492 177.469 0.023 RESID 53 (I): CA 64.109 64.109 64.326 -0.217 RESID 53 (I): CB 37.603 37.603 37.462 0.140 RESID 53 (I): H 8.035 8.035 7.544 0.491 RESID 54 (T): C 175.903 175.903 176.558 -0.655 RESID 54 (T): CA 67.308 67.308 66.684 0.624 RESID 55 (S): N 113.819 113.819 117.036 -3.217 RESID 55 (S): H 7.844 7.844 8.033 -0.189 RESID 56 (Q): C 179.792 179.792 177.592 2.200 RESID 57 (L): N 116.701 116.701 121.375 -4.674 RESID 57 (L): HA 4.519 4.519 2.970 1.549 RESID 57 (L): C 178.775 178.775 178.247 0.528 RESID 57 (L): CA 55.232 55.232 57.346 -2.114 RESID 57 (L): CB 37.131 37.131 41.441 -4.310 RESID 57 (L): H 8.267 8.267 7.427 0.840 RESID 58 (I): N 122.522 122.522 118.947 3.575 RESID 58 (I): HA 4.640 4.640 3.321 1.319 RESID 58 (I): C 177.380 177.380 178.026 -0.646 RESID 58 (I): CA 62.163 62.163 65.054 -2.891 RESID 58 (I): CB 30.657 30.657 37.425 -6.768 RESID 58 (I): H 8.111 8.111 7.983 0.128 RESID 59 (K): N 121.002 121.002 119.878 1.124 RESID 59 (K): C 177.600 177.600 179.489 -1.889 RESID 59 (K): CA 57.570 57.570 59.167 -1.597 RESID 59 (K): CB 39.101 39.101 31.691 7.410 RESID 59 (K): H 7.432 7.432 7.768 -0.336 RESID 60 (W): N 118.679 118.679 120.396 -1.717 RESID 60 (W): HA 3.739 3.739 4.580 -0.841 RESID 60 (W): C 178.246 178.246 179.312 -1.066 RESID 60 (W): CA 59.818 59.818 58.988 0.830 RESID 60 (W): CB 31.851 31.851 28.596 3.255 RESID 60 (W): H 7.565 7.565 8.012 -0.447 RESID 61 (F): N 118.005 118.005 118.289 -0.284 RESID 61 (F): HA 3.882 3.882 3.895 -0.013 RESID 61 (F): CA 60.054 60.054 59.423 0.631 RESID 61 (F): H 7.819 7.819 8.594 -0.775 RESID 62 (S): N 121.144 121.144 114.089 7.055 RESID 62 (S): C 177.840 177.840 177.058 0.782 RESID 62 (S): CA 55.892 55.892 61.634 -5.742 RESID 62 (S): H 8.878 8.878 8.528 0.350 RESID 63 (N): N 115.303 115.303 120.943 -5.640 RESID 63 (N): C 177.222 177.222 177.173 0.049 RESID 63 (N): CA 60.467 60.467 56.589 3.878 RESID 63 (N): H 8.001 8.001 8.112 -0.111 RESID 64 (F): N 112.571 112.571 121.966 -9.395 RESID 64 (F): CA 56.453 56.453 62.284 -5.831 RESID 64 (F): H 7.082 7.082 8.630 -1.548 RESID 65 (R): N 116.695 116.695 118.573 -1.878 RESID 65 (R): CA 59.590 59.590 58.593 0.997 RESID 65 (R): H 8.091 8.091 8.720 -0.629 RESID 66 (E): N 121.653 121.653 121.655 -0.002 RESID 66 (E): HA 4.739 4.739 4.264 0.474 RESID 66 (E): C 174.621 174.621 178.430 -3.809 RESID 66 (E): CA 59.583 59.583 59.546 0.037 RESID 66 (E): H 7.597 7.597 8.198 -0.601 RESID 67 (F): N 111.578 111.578 118.592 -7.014 RESID 67 (F): C 176.164 176.164 178.144 -1.980 RESID 67 (F): CA 61.156 61.156 61.359 -0.203 RESID 67 (F): H 7.067 7.067 7.976 -0.909 RESID 68 (Y): N 119.370 119.370 120.794 -1.424 RESID 68 (Y): C 176.844 176.844 177.629 -0.785 RESID 68 (Y): CA 61.758 61.758 61.492 0.266 RESID 68 (Y): H 7.442 7.442 8.669 -1.227 RESID 69 (Y): N 116.047 116.047 119.509 -3.462 RESID 69 (Y): HA 4.086 4.086 3.992 0.094 RESID 69 (Y): C 180.328 180.328 177.526 2.802 RESID 69 (Y): CA 61.528 61.528 61.564 -0.036 RESID 69 (Y): H 9.127 9.127 8.134 0.993 RESID 70 (I): N 124.738 124.738 118.958 5.780 RESID 70 (I): HA 3.828 3.828 3.419 0.409 RESID 70 (I): C 179.585 179.585 177.417 2.168 RESID 70 (I): CA 65.787 65.787 63.280 2.507 RESID 70 (I): CB 36.435 36.435 37.893 -1.458 RESID 70 (I): H 8.631 8.631 8.302 0.329 RESID 71 (Q): N 117.940 117.940 119.626 -1.686 RESID 71 (Q): HA 3.826 3.826 3.664 0.162 RESID 71 (Q): C 178.192 178.192 177.716 0.476 RESID 71 (Q): CA 57.779 57.779 58.807 -1.028 RESID 71 (Q): H 7.738 7.738 8.037 -0.299 RESID 72 (M): N 117.353 117.353 118.480 -1.127 RESID 72 (M): HA 4.112 4.112 3.895 0.217 RESID 72 (M): C 177.203 177.203 177.725 -0.522 RESID 72 (M): CA 57.272 57.272 57.435 -0.163 RESID 72 (M): H 7.844 7.844 7.762 0.082 RESID 73 (E): N 117.858 117.858 119.857 -1.999 RESID 73 (E): HA 3.572 3.572 3.379 0.193 RESID 73 (E): C 177.344 177.344 178.190 -0.846 RESID 73 (E): CA 60.324 60.324 59.954 0.370 RESID 73 (E): H 7.503 7.503 7.733 -0.230 RESID 74 (K): N 118.716 118.716 118.902 -0.186 RESID 74 (K): HA 3.867 3.867 3.974 -0.107 RESID 74 (K): C 180.077 180.077 179.625 0.452 RESID 74 (K): CA 59.754 59.754 58.465 1.289 RESID 74 (K): H 7.912 7.912 7.400 0.512 RESID 75 (Y): N 117.309 117.309 119.028 -1.719 RESID 75 (Y): HA 4.085 4.085 4.237 -0.152 RESID 75 (Y): C 178.874 178.874 178.163 0.711 RESID 75 (Y): CA 63.306 63.306 59.025 4.281 RESID 75 (Y): H 8.421 8.421 7.914 0.507 RESID 76 (A): N 125.392 125.392 121.280 4.112 RESID 76 (A): HA 4.221 4.221 4.137 0.084 RESID 76 (A): C 178.850 178.850 179.542 -0.692 RESID 76 (A): CA 56.280 56.280 55.023 1.258 RESID 76 (A): CB 18.687 18.687 18.299 0.388 RESID 76 (A): H 8.553 8.553 8.169 0.384 RESID 77 (R): N 115.067 115.067 119.210 -4.143 RESID 77 (R): HA 3.935 3.935 3.854 0.081 RESID 77 (R): C 179.341 179.341 178.100 1.241 RESID 77 (R): CA 60.499 60.499 59.843 0.656 RESID 77 (R): H 8.471 8.471 8.571 -0.100 RESID 78 (Q): N 120.107 120.107 119.081 1.026 RESID 78 (Q): HA 3.921 3.921 4.074 -0.153 RESID 78 (Q): C 177.289 177.289 178.117 -0.828 RESID 78 (Q): CA 58.619 58.619 58.739 -0.120 RESID 78 (Q): CB 27.752 27.752 28.647 -0.895 RESID 78 (Q): H 8.142 8.142 7.971 0.171 RESID 79 (A): N 120.809 120.809 123.339 -2.530 RESID 79 (A): HA 4.308 4.308 4.016 0.292 RESID 79 (A): C 179.924 179.924 179.550 0.374 RESID 79 (A): CA 54.970 54.970 55.362 -0.392 RESID 79 (A): CB 17.064 17.064 18.562 -1.498 RESID 79 (A): H 7.811 7.811 7.999 -0.188 RESID 80 (I): N 118.524 118.524 118.217 0.307 RESID 80 (I): HA 3.894 3.894 3.583 0.311 RESID 80 (I): C 181.268 181.268 178.284 2.984 RESID 80 (I): CA 64.841 64.841 64.421 0.420 RESID 80 (I): CB 37.125 37.125 37.748 -0.623 RESID 80 (I): H 7.837 7.837 7.916 -0.079 RESID 81 (N): N 121.233 121.233 117.343 3.890 RESID 81 (N): HA 4.398 4.398 4.381 0.017 RESID 81 (N): C 176.546 176.546 176.914 -0.368 RESID 81 (N): CA 55.892 55.892 55.778 0.114 RESID 81 (N): CB 37.603 37.603 38.669 -1.066 RESID 81 (N): H 8.262 8.262 7.980 0.282 RESID 82 (D): N 119.240 119.240 117.012 2.228 RESID 82 (D): HA 4.666 4.666 4.691 -0.025 RESID 82 (D): C 176.767 176.767 177.101 -0.334 RESID 82 (D): CA 54.771 54.771 54.248 0.523 RESID 82 (D): CB 40.121 40.121 41.810 -1.689 RESID 82 (D): H 8.316 8.316 8.081 0.235 RESID 83 (G): N 106.913 106.913 107.311 -0.398 RESID 83 (G): C 174.601 174.601 174.705 -0.104 RESID 83 (G): CA 45.214 45.214 44.968 0.246 RESID 83 (G): H 7.810 7.810 7.883 -0.073 RESID 84 (V): N 122.981 122.981 121.170 1.811 RESID 84 (V): HA 3.850 3.850 3.950 -0.100 RESID 84 (V): C 177.265 177.265 176.208 1.057 RESID 84 (V): CA 64.270 64.270 63.698 0.572 RESID 84 (V): CB 30.471 30.471 31.939 -1.468 RESID 84 (V): H 8.157 8.157 7.809 0.348 RESID 85 (T): N 115.232 115.232 119.808 -4.576 RESID 85 (T): HA 4.716 4.716 4.704 0.012 RESID 85 (T): C 174.489 174.489 175.078 -0.589 RESID 85 (T): CA 61.618 61.618 62.513 -0.895 RESID 85 (T): CB 70.081 70.081 69.894 0.187 RESID 85 (T): H 8.890 8.890 8.528 0.362 RESID 86 (S): N 117.009 117.009 117.039 -0.030 RESID 86 (S): HA 5.046 5.046 4.536 0.510 RESID 86 (S): C 174.473 174.473 175.051 -0.578 RESID 86 (S): CA 55.922 55.922 56.586 -0.664 RESID 86 (S): CB 64.385 64.385 65.938 -1.553 RESID 86 (S): H 7.704 7.704 7.922 -0.218 RESID 87 (T): N 118.634 118.634 115.133 3.501 RESID 87 (T): HA 4.065 4.065 4.005 0.060 RESID 87 (T): C 176.047 176.047 175.138 0.909 RESID 87 (T): CA 64.983 64.983 65.055 -0.072 RESID 87 (T): CB 68.045 68.045 68.573 -0.528 RESID 87 (T): H 8.711 8.711 8.532 0.179 RESID 88 (E): N 117.889 117.889 119.908 -2.019 RESID 88 (E): HA 3.881 3.881 4.285 -0.404 RESID 88 (E): C 177.146 177.146 177.123 0.023 RESID 88 (E): CA 57.814 57.814 57.951 -0.137 RESID 88 (E): CB 28.050 28.050 28.099 -0.049 RESID 88 (E): H 8.152 8.152 8.857 -0.705 RESID 89 (E): N 115.617 115.617 118.850 -3.233 RESID 89 (E): HA 4.149 4.149 4.319 -0.170 RESID 89 (E): C 176.192 176.192 177.300 -1.108 RESID 89 (E): CA 56.133 56.133 57.596 -1.463 RESID 89 (E): CB 29.415 29.415 30.562 -1.147 RESID 89 (E): H 7.311 7.311 7.888 -0.577 RESID 90 (L): N 120.870 120.870 115.025 5.845 RESID 90 (L): HA 4.439 4.439 4.619 -0.180 RESID 90 (L): C 175.267 175.267 176.802 -1.535 RESID 90 (L): CA 53.504 53.504 55.050 -1.546 RESID 90 (L): CB 40.479 40.479 43.651 -3.172 RESID 90 (L): H 7.311 7.311 7.424 -0.113 RESID 91 (S): N 118.376 118.376 114.689 3.687 RESID 91 (S): HA 4.747 4.747 4.514 0.233 RESID 91 (S): C 173.332 173.332 172.337 0.995 RESID 91 (S): CA 56.314 56.314 58.869 -2.555 RESID 91 (S): CB 64.615 64.615 65.652 -1.037 RESID 91 (S): H 8.221 8.221 8.070 0.151 RESID 92 (I): N 122.247 122.247 122.119 0.128 RESID 92 (I): HA 4.537 4.537 4.304 0.233 RESID 92 (I): C 174.059 174.059 174.321 -0.262 RESID 92 (I): CA 59.881 59.881 59.809 0.072 RESID 92 (I): CB 37.820 37.820 42.385 -4.565 RESID 92 (I): H 8.570 8.570 8.343 0.227 RESID 93 (T): N 116.069 116.069 120.183 -4.114 RESID 93 (T): HA 4.580 4.580 4.349 0.231 RESID 93 (T): C 175.049 175.049 174.491 0.558 RESID 93 (T): CA 58.988 58.988 64.543 -5.555 RESID 93 (T): CB 71.362 71.362 68.151 3.211 RESID 93 (T): H 7.224 7.224 8.591 -1.367 RESID 94 (R): N 116.595 116.595 128.142 -11.547 RESID 94 (R): HA 3.077 3.077 4.507 -1.430 RESID 94 (R): C 175.076 175.076 175.371 -0.295 RESID 94 (R): CA 57.119 57.119 54.452 2.667 RESID 94 (R): CB 27.838 27.838 30.698 -2.860 RESID 94 (R): H 8.596 8.596 8.496 0.100 RESID 95 (D): N 113.735 113.735 118.793 -5.058 RESID 95 (D): HA 4.765 4.765 3.925 0.840 RESID 95 (D): C 175.876 175.876 175.568 0.308 RESID 95 (D): CA 53.156 53.156 56.944 -3.788 RESID 95 (D): CB 41.166 41.166 39.133 2.033 RESID 95 (D): H 7.607 7.607 8.453 -0.846 RESID 96 (C): N 116.012 116.012 118.936 -2.924 RESID 96 (C): C 174.361 174.361 176.424 -2.063 RESID 96 (C): CA 56.562 56.562 60.052 -3.490 RESID 96 (C): CB 29.416 29.416 30.747 -1.331 RESID 96 (C): H 7.094 7.094 8.005 -0.911 RESID 97 (E): N 123.087 123.087 121.817 1.270 RESID 97 (E): C 178.748 178.748 178.500 0.248 RESID 97 (E): CA 59.912 59.912 59.914 -0.002 RESID 97 (E): CB 29.195 29.195 29.485 -0.290 RESID 97 (E): H 9.003 9.003 7.860 1.143 RESID 98 (L): N 120.942 120.942 118.930 2.012 RESID 98 (L): HA 3.614 3.614 4.120 -0.506 RESID 98 (L): C 177.796 177.796 178.325 -0.529 RESID 98 (L): CA 58.090 58.090 57.532 0.558 RESID 98 (L): CB 39.778 39.778 41.945 -2.167 RESID 98 (L): H 8.656 8.656 8.096 0.560 RESID 99 (Y): N 118.313 118.313 117.959 0.354 RESID 99 (Y): C 177.077 177.077 177.909 -0.832 RESID 99 (Y): CA 62.622 62.622 61.273 1.349 RESID 99 (Y): CB 38.742 38.742 37.675 1.067 RESID 99 (Y): H 7.522 7.522 8.007 -0.485 RESID 100 (R): N 118.101 118.101 119.843 -1.742 RESID 100 (R): C 178.616 178.616 178.374 0.242 RESID 100 (R): CA 59.915 59.915 59.311 0.604 RESID 100 (R): CB 29.100 29.100 30.157 -1.057 RESID 100 (R): H 8.243 8.243 8.333 -0.090 RESID 101 (A): N 120.972 120.972 122.454 -1.482 RESID 101 (A): HA 4.145 4.145 3.791 0.354 RESID 101 (A): C 181.359 181.359 179.303 2.056 RESID 101 (A): CA 55.057 55.057 54.640 0.417 RESID 101 (A): CB 17.543 17.543 18.211 -0.668 RESID 101 (A): H 8.352 8.352 7.748 0.604 RESID 102 (L): N 115.683 115.683 119.133 -3.450 RESID 102 (L): HA 4.333 4.333 3.621 0.712 RESID 102 (L): C 178.583 178.583 179.482 -0.899 RESID 102 (L): CA 57.634 57.634 58.133 -0.499 RESID 102 (L): CB 41.716 41.716 41.503 0.213 RESID 102 (L): H 7.960 7.960 8.143 -0.183 RESID 103 (N): N 118.957 118.957 116.888 2.069 RESID 103 (N): C 177.470 177.470 177.861 -0.391 RESID 103 (N): CA 56.974 56.974 56.233 0.741 RESID 103 (N): CB 38.140 38.140 38.251 -0.111 RESID 103 (N): H 9.301 9.301 8.085 1.216 RESID 104 (M): N 113.763 113.763 119.712 -5.949 RESID 104 (M): CA 57.362 57.362 58.715 -1.353 RESID 104 (M): CB 31.895 31.895 32.869 -0.974 RESID 104 (M): H 8.332 8.332 7.868 0.464 RESID 105 (H): N 116.024 116.024 115.944 0.080 RESID 105 (H): HA 3.764 3.764 4.130 -0.366 RESID 105 (H): C 176.939 176.939 176.628 0.311 RESID 105 (H): CA 59.069 59.069 57.538 1.531 RESID 105 (H): H 7.156 7.156 7.835 -0.679 RESID 106 (Y): N 113.161 113.161 117.840 -4.679 RESID 106 (Y): C 173.767 173.767 175.226 -1.459 RESID 106 (Y): CA 58.488 58.488 60.934 -2.446 RESID 106 (Y): CB 38.225 38.225 39.853 -1.628 RESID 106 (Y): H 7.204 7.204 8.065 -0.861 RESID 107 (N): N 118.875 118.875 112.779 6.096 RESID 107 (N): HA 3.922 3.922 4.751 -0.829 RESID 107 (N): C 175.815 175.815 173.391 2.424 RESID 107 (N): CA 51.233 51.233 53.278 -2.045 RESID 107 (N): CB 38.142 38.142 39.550 -1.408 RESID 107 (N): H 8.127 8.127 8.203 -0.076 RESID 108 (K): N 122.850 122.850 118.374 4.476 RESID 108 (K): HA 3.954 3.954 4.443 -0.489 RESID 108 (K): C 177.586 177.586 176.906 0.680 RESID 108 (K): CA 59.749 59.749 56.630 3.119 RESID 108 (K): CB 31.498 31.498 32.553 -1.055 RESID 108 (K): H 7.772 7.772 8.551 -0.779 RESID 109 (A): N 118.054 118.054 122.372 -4.318 RESID 109 (A): HA 4.137 4.137 4.068 0.069 RESID 109 (A): C 177.889 177.889 178.211 -0.322 RESID 109 (A): CA 52.299 52.299 54.636 -2.337 RESID 109 (A): CB 17.787 17.787 19.019 -1.232 RESID 109 (A): H 8.307 8.307 8.324 -0.017 RESID 110 (N): N 115.542 115.542 115.054 0.488 RESID 110 (N): HA 4.480 4.480 4.866 -0.386 RESID 110 (N): C 174.277 174.277 174.041 0.236 RESID 110 (N): CA 53.504 53.504 52.771 0.733 RESID 110 (N): CB 37.283 37.283 37.209 0.074 RESID 110 (N): H 8.353 8.353 8.434 -0.081 RESID 111 (D): N 114.692 114.692 120.237 -5.545 RESID 111 (D): HA 4.485 4.485 4.484 0.001 RESID 111 (D): C 174.868 174.868 176.053 -1.185 RESID 111 (D): CA 53.227 53.227 54.840 -1.613 RESID 111 (D): CB 39.228 39.228 41.146 -1.918 RESID 111 (D): H 8.297 8.297 7.642 0.655 RESID 112 (F): N 120.927 120.927 119.027 1.900 RESID 112 (F): HA 4.752 4.752 4.479 0.273 RESID 112 (F): C 174.633 174.633 176.751 -2.118 RESID 112 (F): CA 56.346 56.346 58.404 -2.058 RESID 112 (F): H 7.784 7.784 7.566 0.218 RESID 113 (E): N 128.111 128.111 121.991 6.120 RESID 113 (E): HA 4.011 4.011 4.349 -0.338 RESID 113 (E): C 173.502 173.502 175.408 -1.906 RESID 113 (E): CA 55.100 55.100 56.405 -1.305 RESID 113 (E): H 7.752 7.752 8.821 -1.069 RESID 114 (V): N 129.326 129.326 111.777 17.549 RESID 114 (V): HA 3.241 3.241 3.700 -0.459 RESID 114 (V): CA 60.838 60.838 60.459 0.379 RESID 114 (V): CB 32.609 32.609 29.487 3.122 RESID 114 (V): H 8.008 8.008 7.687 0.321 RESID 115 (P): HA 4.429 4.429 4.514 -0.085 RESID 115 (P): C 177.421 177.421 177.791 -0.370 RESID 115 (P): CA 61.882 61.882 62.496 -0.614 RESID 115 (P): CB 30.974 30.974 32.758 -1.784 RESID 116 (E): N 123.936 123.936 120.889 3.047 RESID 116 (E): C 179.034 179.034 178.831 0.203 RESID 116 (E): CA 58.913 58.913 59.991 -1.078 RESID 116 (E): CB 28.378 28.378 29.664 -1.286 RESID 116 (E): H 8.757 8.757 8.798 -0.041 RESID 117 (R): N 116.943 116.943 117.953 -1.010 RESID 117 (R): C 177.570 177.570 178.790 -1.220 RESID 117 (R): CA 57.033 57.033 59.038 -2.005 RESID 117 (R): CB 28.172 28.172 29.747 -1.575 RESID 117 (R): H 8.733 8.733 8.225 0.508 RESID 118 (F): N 117.528 117.528 120.859 -3.331 RESID 118 (F): HA 4.137 4.137 4.203 -0.066 RESID 118 (F): C 176.992 176.992 177.453 -0.461 RESID 118 (F): CA 61.627 61.627 61.177 0.450 RESID 118 (F): CB 37.386 37.386 39.107 -1.721 RESID 118 (F): H 7.606 7.606 7.752 -0.146 RESID 119 (L): N 118.483 118.483 118.692 -0.209 RESID 119 (L): HA 3.684 3.684 4.192 -0.508 RESID 119 (L): C 178.802 178.802 179.098 -0.296 RESID 119 (L): CA 59.875 59.875 56.863 3.012 RESID 119 (L): CB 39.453 39.453 40.278 -0.825 RESID 119 (L): H 7.248 7.248 7.927 -0.679 RESID 120 (E): N 117.870 117.870 121.711 -3.841 RESID 120 (E): C 179.932 179.932 179.183 0.749 RESID 120 (E): CA 59.150 59.150 60.071 -0.921 RESID 120 (E): CB 28.878 28.878 29.917 -1.039 RESID 120 (E): H 7.423 7.423 8.474 -1.051 RESID 121 (V): N 120.777 120.777 120.377 0.400 RESID 121 (V): HA 3.545 3.545 3.812 -0.267 RESID 121 (V): C 179.302 179.302 178.051 1.251 RESID 121 (V): CA 66.875 66.875 66.422 0.453 RESID 121 (V): CB 30.823 30.823 31.565 -0.742 RESID 121 (V): H 8.313 8.313 8.211 0.102 RESID 122 (A): N 127.029 127.029 122.949 4.080 RESID 122 (A): HA 4.251 4.251 4.270 -0.019 RESID 122 (A): C 178.366 178.366 179.669 -1.303 RESID 122 (A): CA 54.748 54.748 55.490 -0.742 RESID 122 (A): CB 16.565 16.565 18.689 -2.124 RESID 122 (A): H 8.896 8.896 8.191 0.705 RESID 123 (Q): N 119.887 119.887 118.257 1.630 RESID 123 (Q): C 177.908 177.908 178.630 -0.722 RESID 123 (Q): CA 60.671 60.671 58.573 2.098 RESID 123 (Q): H 8.349 8.349 8.133 0.216 RESID 124 (I): N 120.632 120.632 120.907 -0.275 RESID 124 (I): HA 3.651 3.651 3.824 -0.173 RESID 124 (I): C 178.703 178.703 178.429 0.274 RESID 124 (I): CA 65.945 65.945 64.969 0.976 RESID 124 (I): H 8.204 8.204 8.231 -0.027 RESID 125 (T): N 115.084 115.084 115.924 -0.840 RESID 125 (T): C 175.568 175.568 176.503 -0.935 RESID 125 (T): CA 67.872 67.872 66.790 1.082 RESID 125 (T): H 8.399 8.399 8.342 0.057 RESID 126 (L): N 125.011 125.011 122.281 2.730 RESID 126 (L): HA 4.085 4.085 4.465 -0.380 RESID 126 (L): C 178.559 178.559 178.254 0.305 RESID 126 (L): CA 58.843 58.843 57.695 1.148 RESID 126 (L): CB 41.421 41.421 41.877 -0.456 RESID 126 (L): H 8.728 8.728 8.290 0.438 RESID 127 (R): N 117.076 117.076 120.204 -3.128 RESID 127 (R): HA 3.929 3.929 3.999 -0.070 RESID 127 (R): C 177.984 177.984 178.460 -0.476 RESID 127 (R): CA 60.685 60.685 59.886 0.799 RESID 127 (R): CB 28.079 28.079 29.976 -1.897 RESID 127 (R): H 8.213 8.213 8.322 -0.109 RESID 128 (E): N 118.617 118.617 119.342 -0.725 RESID 128 (E): HA 4.147 4.147 4.132 0.015 RESID 128 (E): C 181.150 181.150 179.309 1.841 RESID 128 (E): CA 59.508 59.508 59.212 0.297 RESID 128 (E): H 8.478 8.478 8.095 0.383 RESID 129 (F): N 119.267 119.267 119.854 -0.587 RESID 129 (F): HA 4.104 4.104 4.310 -0.206 RESID 129 (F): C 177.170 177.170 177.781 -0.611 RESID 129 (F): CA 63.694 63.694 62.047 1.647 RESID 129 (F): H 8.570 8.570 8.578 -0.008 RESID 130 (F): N 118.739 118.739 120.130 -1.391 RESID 130 (F): HA 3.884 3.884 4.064 -0.180 RESID 130 (F): C 175.860 175.860 177.275 -1.415 RESID 130 (F): CA 62.819 62.819 62.010 0.809 RESID 130 (F): H 8.740 8.740 8.689 0.051 RESID 131 (N): N 116.028 116.028 117.891 -1.863 RESID 131 (N): HA 4.373 4.373 4.501 -0.128 RESID 131 (N): C 178.228 178.228 177.690 0.538 RESID 131 (N): CA 55.150 55.150 56.404 -1.254 RESID 131 (N): H 8.864 8.864 8.521 0.343 RESID 132 (A): N 120.922 120.922 123.958 -3.036 RESID 132 (A): HA 4.020 4.020 4.161 -0.141 RESID 132 (A): C 178.515 178.515 179.862 -1.347 RESID 132 (A): CA 54.924 54.924 55.153 -0.229 RESID 132 (A): CB 18.441 18.441 18.633 -0.192 RESID 132 (A): H 7.745 7.745 7.928 -0.183 RESID 133 (I): N 118.200 118.200 120.273 -2.073 RESID 133 (I): HA 3.235 3.235 3.866 -0.631 RESID 133 (I): C 180.606 180.606 178.203 2.403 RESID 133 (I): CA 65.215 65.215 64.543 0.672 RESID 133 (I): CB 38.291 38.291 37.621 0.670 RESID 133 (I): H 7.999 7.999 8.260 -0.261 RESID 134 (I): N 122.564 122.564 119.775 2.789 RESID 134 (I): HA 3.788 3.788 3.687 0.101 RESID 134 (I): C 177.215 177.215 176.987 0.228 RESID 134 (I): CA 63.584 63.584 63.530 0.054 RESID 134 (I): CB 35.636 35.636 37.503 -1.867 RESID 134 (I): H 8.670 8.670 7.891 0.779 RESID 135 (A): N 119.989 119.989 120.906 -0.917 RESID 135 (A): HA 4.357 4.357 4.206 0.151 RESID 135 (A): C 177.786 177.786 177.907 -0.121 RESID 135 (A): CA 51.521 51.521 52.744 -1.223 RESID 135 (A): CB 18.839 18.839 19.643 -0.804 RESID 135 (A): H 6.898 6.898 7.731 -0.833 RESID 136 (G): N 107.682 107.682 105.476 2.206 RESID 136 (G): C 176.324 176.324 175.134 1.190 RESID 136 (G): CA 45.469 45.469 44.828 0.641 RESID 136 (G): H 7.913 7.913 7.745 0.168 RESID 137 (K): N 117.213 117.213 119.510 -2.297 RESID 137 (K): HA 4.004 4.004 4.268 -0.264 RESID 137 (K): C 176.616 176.616 176.643 -0.027 RESID 137 (K): CA 57.499 57.499 57.124 0.375 RESID 137 (K): CB 30.927 30.927 32.591 -1.664 RESID 137 (K): H 8.312 8.312 8.117 0.195 RESID 138 (D): N 113.545 113.545 118.013 -4.468 RESID 138 (D): HA 3.061 3.061 3.080 -0.019 RESID 138 (D): C 174.698 174.698 176.697 -1.999 RESID 138 (D): CA 53.694 53.694 54.553 -0.859 RESID 138 (D): CB 36.008 36.008 39.280 -3.272 RESID 138 (D): H 8.465 8.465 8.111 0.354 RESID 139 (V): N 115.191 115.191 118.043 -2.852 RESID 139 (V): HA 3.886 3.886 3.735 0.151 RESID 139 (V): C 175.889 175.889 176.300 -0.411 RESID 139 (V): CA 62.793 62.793 63.638 -0.845 RESID 139 (V): CB 30.662 30.662 31.657 -0.995 RESID 139 (V): H 6.610 6.610 7.379 -0.769 RESID 140 (D): N 123.363 123.363 116.399 6.964 RESID 140 (D): C 175.234 175.234 174.409 0.825 RESID 140 (D): CA 50.221 50.221 54.148 -3.927 RESID 140 (D): CB 42.254 42.254 40.486 1.768 RESID 140 (D): H 7.553 7.553 7.412 0.141 RESID 141 (P): HA 4.682 4.682 4.595 0.087 RESID 141 (P): C 178.678 178.678 177.730 0.948 RESID 141 (P): CA 64.532 64.532 63.032 1.500 RESID 141 (P): CB 31.331 31.331 32.495 -1.164 RESID 142 (S): N 114.421 114.421 114.611 -0.190 RESID 142 (S): HA 4.565 4.565 4.552 0.013 RESID 142 (S): C 176.524 176.524 176.471 0.053 RESID 142 (S): CA 58.711 58.711 59.019 -0.308 RESID 142 (S): CB 62.783 62.783 62.817 -0.034 RESID 142 (S): H 8.703 8.703 8.531 0.172 RESID 143 (W): N 123.598 123.598 122.035 1.563 RESID 143 (W): HA 4.136 4.136 4.206 -0.070 RESID 143 (W): C 177.113 177.113 176.586 0.527 RESID 143 (W): CA 59.803 59.803 59.549 0.254 RESID 143 (W): CB 26.364 26.364 27.741 -1.377 RESID 143 (W): H 8.374 8.374 8.638 -0.264 RESID 144 (K): N 119.293 119.293 118.489 0.804 RESID 144 (K): HA 2.719 2.719 2.938 -0.219 RESID 144 (K): C 177.243 177.243 177.743 -0.500 RESID 144 (K): CA 58.851 58.851 58.548 0.303 RESID 144 (K): CB 29.373 29.373 30.959 -1.586 RESID 144 (K): H 7.196 7.196 7.564 -0.368 RESID 145 (K): N 116.440 116.440 120.393 -3.953 RESID 145 (K): HA 3.490 3.490 4.044 -0.554 RESID 145 (K): C 179.149 179.149 178.512 0.637 RESID 145 (K): CA 59.271 59.271 58.911 0.360 RESID 145 (K): CB 30.521 30.521 32.157 -1.636 RESID 145 (K): H 7.389 7.389 7.506 -0.117 RESID 146 (A): N 118.582 118.582 123.295 -4.713 RESID 146 (A): HA 3.932 3.932 3.962 -0.030 RESID 146 (A): C 179.968 179.968 179.343 0.625 RESID 146 (A): CA 54.241 54.241 55.186 -0.945 RESID 146 (A): CB 17.689 17.689 18.269 -0.580 RESID 146 (A): H 7.112 7.112 7.711 -0.599 RESID 147 (I): N 118.537 118.537 119.287 -0.750 RESID 147 (I): HA 3.642 3.642 3.473 0.169 RESID 147 (I): C 178.919 178.919 177.751 1.168 RESID 147 (I): CA 64.418 64.418 64.567 -0.149 RESID 147 (I): CB 36.519 36.519 36.931 -0.412 RESID 147 (I): H 6.734 6.734 7.606 -0.872 RESID 148 (Y): N 121.033 121.033 117.852 3.181 RESID 148 (Y): HA 4.489 4.489 3.736 0.753 RESID 148 (Y): C 178.348 178.348 178.259 0.089 RESID 148 (Y): CA 57.389 57.389 59.296 -1.907 RESID 148 (Y): CB 35.280 35.280 36.909 -1.629 RESID 148 (Y): H 8.126 8.126 7.806 0.320 RESID 149 (K): N 114.484 114.484 119.812 -5.328 RESID 149 (K): C 178.051 178.051 179.066 -1.015 RESID 149 (K): CA 59.036 59.036 59.776 -0.740 RESID 149 (K): CB 31.575 31.575 32.566 -0.991 RESID 149 (K): H 7.364 7.364 7.995 -0.631 RESID 150 (V): N 117.812 117.812 117.317 0.495 RESID 150 (V): HA 3.770 3.770 3.806 -0.036 RESID 150 (V): C 178.786 178.786 178.278 0.508 RESID 150 (V): CA 65.070 65.070 65.963 -0.893 RESID 150 (V): CB 29.515 29.515 31.150 -1.635 RESID 150 (V): H 7.254 7.254 7.966 -0.712 RESID 151 (I): N 117.884 117.884 117.763 0.121 RESID 151 (I): C 180.539 180.539 177.104 3.435 RESID 151 (I): CA 61.490 61.490 63.483 -1.993 RESID 151 (I): CB 33.994 33.994 36.949 -2.955 RESID 151 (I): H 8.154 8.154 7.990 0.164 RESID 152 (C): N 118.649 118.649 121.417 -2.768 RESID 152 (C): HA 4.153 4.153 4.439 -0.286 RESID 152 (C): C 174.888 174.888 176.621 -1.733 RESID 152 (C): CA 61.052 61.052 62.550 -1.498 RESID 152 (C): CB 36.364 36.364 27.113 9.251 RESID 152 (C): H 8.711 8.711 8.368 0.343 RESID 153 (K): N 118.498 118.498 120.923 -2.425 RESID 153 (K): C 177.389 177.389 178.881 -1.492 RESID 153 (K): CA 56.243 56.243 58.309 -2.066 RESID 153 (K): CB 31.343 31.343 31.906 -0.563 RESID 153 (K): H 6.782 6.782 7.891 -1.109 RESID 154 (L): N 117.318 117.318 119.054 -1.736 RESID 154 (L): HA 4.576 4.576 4.091 0.485 RESID 154 (L): C 177.161 177.161 177.979 -0.818 RESID 154 (L): CA 53.782 53.782 57.078 -3.296 RESID 154 (L): CB 40.881 40.881 41.981 -1.100 RESID 154 (L): H 7.616 7.616 7.590 0.026 RESID 155 (D): N 121.564 121.564 116.259 5.305 RESID 155 (D): C 177.094 177.094 175.805 1.289 RESID 155 (D): CA 55.732 55.732 54.454 1.278 RESID 155 (D): CB 40.139 40.139 43.366 -3.227 RESID 155 (D): H 7.582 7.582 7.560 0.022 RESID 156 (S): N 117.352 117.352 114.619 2.733 RESID 156 (S): HA 4.818 4.818 4.547 0.271 RESID 156 (S): C 173.409 173.409 173.295 0.114 RESID 156 (S): CA 57.073 57.073 59.263 -2.190 RESID 156 (S): CB 65.150 65.150 65.400 -0.250 RESID 156 (S): H 8.846 8.846 8.357 0.489 RESID 157 (E): N 120.688 120.688 119.676 1.012 RESID 157 (E): HA 4.038 4.038 4.596 -0.558 RESID 157 (E): C 176.332 176.332 176.333 -0.001 RESID 157 (E): CA 56.464 56.464 54.495 1.969 RESID 157 (E): CB 29.206 29.206 32.304 -3.098 RESID 157 (E): H 8.356 8.356 7.947 0.409 RESID 158 (V): N 126.906 126.906 116.491 10.415 RESID 158 (V): HA 3.449 3.449 4.014 -0.565 RESID 158 (V): C 176.382 176.382 175.591 0.791 RESID 158 (V): CA 59.584 59.584 61.474 -1.890 RESID 158 (V): CB 31.160 31.160 30.523 0.637 RESID 158 (V): H 8.561 8.561 7.940 0.621 RESID 159 (P): HA 4.403 4.403 4.597 -0.194 RESID 159 (P): C 176.757 176.757 175.547 1.210 RESID 159 (P): CA 63.845 63.845 62.976 0.869 RESID 159 (P): CB 32.106 32.106 32.060 0.046 RESID 160 (E): N 122.904 122.904 119.525 3.379 RESID 160 (E): HA 4.008 4.008 4.359 -0.351 RESID 160 (E): C 179.132 179.132 174.555 4.577 RESID 160 (E): CA 59.407 59.407 55.149 4.258 RESID 160 (E): CB 28.991 28.991 31.651 -2.660 RESID 160 (E): H 8.650 8.650 7.550 1.100 RESID 161 (I): N 119.782 119.782 123.523 -3.741 RESID 161 (I): HA 4.146 4.146 4.094 0.052 RESID 161 (I): C 176.176 176.176 175.143 1.033 RESID 161 (I): CA 62.034 62.034 59.541 2.493 RESID 161 (I): CB 37.113 37.113 39.940 -2.827 RESID 161 (I): H 8.448 8.448 8.196 0.252 RESID 162 (F): N 117.594 117.594 123.006 -5.412 RESID 162 (F): C 176.115 176.115 176.922 -0.807 RESID 162 (F): CA 61.009 61.009 59.595 1.414 RESID 162 (F): CB 38.394 38.394 38.837 -0.443 RESID 162 (F): H 8.145 8.145 8.477 -0.332 RESID 163 (K): N 116.083 116.083 119.782 -3.699 RESID 163 (K): C 178.196 178.196 176.781 1.415 RESID 163 (K): CA 58.136 58.136 57.801 0.335 RESID 163 (K): CB 31.694 31.694 32.662 -0.968 RESID 163 (K): H 8.232 8.232 8.118 0.114 RESID 164 (S): N 113.680 113.680 112.381 1.299 RESID 164 (S): CA 55.205 55.205 56.388 -1.183 RESID 164 (S): CB 63.265 63.265 63.913 -0.648 RESID 164 (S): H 7.708 7.708 7.671 0.037 RESID 165 (P): HA 4.580 4.580 4.126 0.454 RESID 165 (P): C 177.541 177.541 177.797 -0.256 RESID 165 (P): CA 63.950 63.950 65.579 -1.629 RESID 165 (P): CB 30.686 30.686 32.003 -1.317 RESID 166 (N): N 116.304 116.304 115.738 0.566 RESID 166 (N): HA 5.029 5.029 4.534 0.495 RESID 166 (N): C 175.811 175.811 177.164 -1.353 RESID 166 (N): CA 51.962 51.962 54.314 -2.352 RESID 166 (N): CB 37.915 37.915 37.317 0.598 RESID 166 (N): H 8.216 8.216 8.642 -0.426 RESID 167 (C): N 116.078 116.078 120.092 -4.014 RESID 167 (C): HA 4.011 4.011 4.271 -0.260 RESID 167 (C): C 175.057 175.057 176.006 -0.949 RESID 167 (C): CA 59.816 59.816 61.547 -1.731 RESID 167 (C): CB 27.446 27.446 27.930 -0.484 RESID 167 (C): H 7.246 7.246 7.933 -0.687 RESID 168 (L): N 120.082 120.082 120.526 -0.444 RESID 168 (L): HA 3.880 3.880 4.232 -0.352 RESID 168 (L): C 178.541 178.541 177.840 0.701 RESID 168 (L): CA 57.734 57.734 56.434 1.300 RESID 168 (L): CB 38.825 38.825 40.393 -1.568 RESID 168 (L): H 8.451 8.451 7.615 0.836 RESID 169 (Q): N 116.700 116.700 119.549 -2.849 RESID 169 (Q): HA 4.064 4.064 4.013 0.051 RESID 169 (Q): C 177.378 177.378 177.491 -0.113 RESID 169 (Q): CA 57.675 57.675 58.338 -0.663 RESID 169 (Q): CB 27.710 27.710 28.435 -0.725 RESID 169 (Q): H 7.665 7.665 7.816 -0.151 RESID 170 (E): N 116.701 116.701 117.914 -1.213 RESID 170 (E): HA 4.214 4.214 4.147 0.067 RESID 170 (E): C 177.730 177.730 177.788 -0.058 RESID 170 (E): CA 56.899 56.899 57.859 -0.961 RESID 170 (E): H 7.405 7.405 7.708 -0.303 RESID 171 (L): N 118.021 118.021 118.023 -0.002 RESID 171 (L): HA 4.209 4.209 4.121 0.088 RESID 171 (L): C 177.005 177.005 178.708 -1.703 RESID 171 (L): CA 55.870 55.870 57.066 -1.196 RESID 171 (L): CB 43.680 43.680 42.291 1.389 RESID 171 (L): H 7.823 7.823 7.519 0.304 RESID 172 (L): N 117.580 117.580 113.668 3.912 RESID 172 (L): HA 4.571 4.571 4.416 0.155 RESID 172 (L): C 176.411 176.411 175.627 0.784 RESID 172 (L): CA 53.972 53.972 54.958 -0.986 RESID 172 (L): CB 40.483 40.483 39.908 0.575 RESID 172 (L): H 7.306 7.306 7.453 -0.147 RESID 173 (H): N 123.310 123.310 121.124 2.186 RESID 173 (H): C 179.022 179.022 173.336 5.686 RESID 173 (H): CA 56.693 56.693 56.513 0.180 RESID 173 (H): CB 29.371 29.371 31.372 -2.001 RESID 173 (H): H 8.028 8.028 7.915 0.113 N HA C CA CB H RESID 13 (M): -2.588 ----- -0.141 -0.199 0.736 -0.365 RESID 14 (Q): -4.486 0.143 0.329 -1.137 0.387 -0.116 RESID 15 (E): -3.670 ----- 1.316 0.218 -0.878 0.372 RESID 16 (G): -2.481 ----- -1.810 -1.015 ----- -0.155 RESID 17 (L): -1.700 ----- 1.165 -2.295 -0.288 0.075 RESID 18 (S): 16.651 ----- ----- -1.819 3.185 4.051 RESID 19 (P): ----- ----- -3.157 ----- ----- ----- RESID 20 (N): 7.574 ----- ----- ----- ----- -0.601 RESID 25 (A): ----- ----- ----- ----- -0.741 ----- RESID 26 (K): -0.308 ----- ----- -2.982 ----- -1.310 RESID 31 (Y): ----- 0.585 0.388 3.088 ----- ----- RESID 32 (T): -3.863 -0.281 -3.843 -4.456 -1.003 0.745 RESID 33 (R): 2.803 ----- -0.367 -3.084 -0.692 0.996 RESID 34 (Y): -2.139 ----- ----- -1.060 ----- 1.171 RESID 35 (P): ----- ----- -0.574 ----- ----- ----- RESID 36 (S): -0.308 ----- 2.244 2.258 ----- -0.477 RESID 37 (S): 2.631 ----- 1.265 0.109 5.329 -0.111 RESID 38 (N): -4.749 -0.165 0.185 -0.662 -0.997 0.493 RESID 39 (M): 1.247 0.533 1.221 0.935 0.205 -0.399 RESID 40 (L): -1.446 0.088 -0.018 0.158 -1.442 0.010 RESID 41 (K): -1.089 -0.823 -0.019 -0.431 -1.589 -0.344 RESID 42 (T): -2.880 0.012 -1.483 -1.960 -0.743 -0.732 RESID 43 (Y): -0.993 -0.105 -2.497 2.380 -0.096 -0.061 RESID 44 (F): 4.638 -0.039 0.229 1.220 -1.055 -0.146 RESID 45 (S): -2.984 -0.133 -0.973 0.543 -0.780 0.098 RESID 46 (D): -2.063 -0.231 -0.649 -0.627 -2.213 1.434 RESID 47 (V): 0.013 0.082 -0.559 -0.117 -0.321 0.373 RESID 48 (K): -1.437 0.471 -0.793 -2.482 -2.464 -0.125 RESID 49 (F): 12.108 -0.358 1.437 3.216 2.492 0.943 RESID 50 (N): -3.462 ----- -0.293 -0.712 ----- -0.982 RESID 51 (R): -1.695 ----- ----- 0.324 ----- -1.112 RESID 52 (C): 0.172 -0.054 0.849 -0.419 ----- -0.699 RESID 53 (I): 5.186 -0.083 0.023 -0.217 0.140 0.491 RESID 54 (T): ----- ----- -0.655 0.624 ----- ----- RESID 55 (S): -3.217 ----- ----- ----- ----- -0.189 RESID 56 (Q): ----- ----- 2.200 ----- ----- ----- RESID 57 (L): -4.674 1.549 0.528 -2.114 -4.310 0.840 RESID 58 (I): 3.575 1.319 -0.646 -2.891 -6.768 0.128 RESID 59 (K): 1.124 ----- -1.889 -1.597 7.410 -0.336 RESID 60 (W): -1.717 -0.841 -1.066 0.830 3.255 -0.447 RESID 61 (F): -0.284 -0.013 ----- 0.631 ----- -0.775 RESID 62 (S): 7.055 ----- 0.782 -5.742 ----- 0.350 RESID 63 (N): -5.640 ----- 0.049 3.878 ----- -0.111 RESID 64 (F): -9.395 ----- ----- -5.831 ----- -1.548 RESID 65 (R): -1.878 ----- ----- 0.997 ----- -0.629 RESID 66 (E): -0.002 0.474 -3.809 0.037 ----- -0.601 RESID 67 (F): -7.014 ----- -1.980 -0.203 ----- -0.909 RESID 68 (Y): -1.424 ----- -0.785 0.266 ----- -1.227 RESID 69 (Y): -3.462 0.094 2.802 -0.036 ----- 0.993 RESID 70 (I): 5.780 0.409 2.168 2.507 -1.458 0.329 RESID 71 (Q): -1.686 0.162 0.476 -1.028 ----- -0.299 RESID 72 (M): -1.127 0.217 -0.522 -0.163 ----- 0.082 RESID 73 (E): -1.999 0.193 -0.846 0.370 ----- -0.230 RESID 74 (K): -0.186 -0.107 0.452 1.289 ----- 0.512 RESID 75 (Y): -1.719 -0.152 0.711 4.281 ----- 0.507 RESID 76 (A): 4.112 0.084 -0.692 1.258 0.388 0.384 RESID 77 (R): -4.143 0.081 1.241 0.656 ----- -0.100 RESID 78 (Q): 1.026 -0.153 -0.828 -0.120 -0.895 0.171 RESID 79 (A): -2.530 0.292 0.374 -0.392 -1.498 -0.188 RESID 80 (I): 0.307 0.311 2.984 0.420 -0.623 -0.079 RESID 81 (N): 3.890 0.017 -0.368 0.114 -1.066 0.282 RESID 82 (D): 2.228 -0.025 -0.334 0.523 -1.689 0.235 RESID 83 (G): -0.398 ----- -0.104 0.246 ----- -0.073 RESID 84 (V): 1.811 -0.100 1.057 0.572 -1.468 0.348 RESID 85 (T): -4.576 0.012 -0.589 -0.895 0.187 0.362 RESID 86 (S): -0.030 0.510 -0.578 -0.664 -1.553 -0.218 RESID 87 (T): 3.501 0.060 0.909 -0.072 -0.528 0.179 RESID 88 (E): -2.019 -0.404 0.023 -0.137 -0.049 -0.705 RESID 89 (E): -3.233 -0.170 -1.108 -1.463 -1.147 -0.577 RESID 90 (L): 5.845 -0.180 -1.535 -1.546 -3.172 -0.113 RESID 91 (S): 3.687 0.233 0.995 -2.555 -1.037 0.151 RESID 92 (I): 0.128 0.233 -0.262 0.072 -4.565 0.227 RESID 93 (T): -4.114 0.231 0.558 -5.555 3.211 -1.367 RESID 94 (R): -11.547 -1.430 -0.295 2.667 -2.860 0.100 RESID 95 (D): -5.058 0.840 0.308 -3.788 2.033 -0.846 RESID 96 (C): -2.924 ----- -2.063 -3.490 -1.331 -0.911 RESID 97 (E): 1.270 ----- 0.248 -0.002 -0.290 1.143 RESID 98 (L): 2.012 -0.506 -0.529 0.558 -2.167 0.560 RESID 99 (Y): 0.354 ----- -0.832 1.349 1.067 -0.485 RESID 100 (R): -1.742 ----- 0.242 0.604 -1.057 -0.090 RESID 101 (A): -1.482 0.354 2.056 0.417 -0.668 0.604 RESID 102 (L): -3.450 0.712 -0.899 -0.499 0.213 -0.183 RESID 103 (N): 2.069 ----- -0.391 0.741 -0.111 1.216 RESID 104 (M): -5.949 ----- ----- -1.353 -0.974 0.464 RESID 105 (H): 0.080 -0.366 0.311 1.531 ----- -0.679 RESID 106 (Y): -4.679 ----- -1.459 -2.446 -1.628 -0.861 RESID 107 (N): 6.096 -0.829 2.424 -2.045 -1.408 -0.076 RESID 108 (K): 4.476 -0.489 0.680 3.119 -1.055 -0.779 RESID 109 (A): -4.318 0.069 -0.322 -2.337 -1.232 -0.017 RESID 110 (N): 0.488 -0.386 0.236 0.733 0.074 -0.081 RESID 111 (D): -5.545 0.001 -1.185 -1.613 -1.918 0.655 RESID 112 (F): 1.900 0.273 -2.118 -2.058 ----- 0.218 RESID 113 (E): 6.120 -0.338 -1.906 -1.305 ----- -1.069 RESID 114 (V): 17.549 -0.459 ----- 0.379 3.122 0.321 RESID 115 (P): ----- -0.085 -0.370 -0.614 -1.784 ----- RESID 116 (E): 3.047 ----- 0.203 -1.078 -1.286 -0.041 RESID 117 (R): -1.010 ----- -1.220 -2.005 -1.575 0.508 RESID 118 (F): -3.331 -0.066 -0.461 0.450 -1.721 -0.146 RESID 119 (L): -0.209 -0.508 -0.296 3.012 -0.825 -0.679 RESID 120 (E): -3.841 ----- 0.749 -0.921 -1.039 -1.051 RESID 121 (V): 0.400 -0.267 1.251 0.453 -0.742 0.102 RESID 122 (A): 4.080 -0.019 -1.303 -0.742 -2.124 0.705 RESID 123 (Q): 1.630 ----- -0.722 2.098 ----- 0.216 RESID 124 (I): -0.275 -0.173 0.274 0.976 ----- -0.027 RESID 125 (T): -0.840 ----- -0.935 1.082 ----- 0.057 RESID 126 (L): 2.730 -0.380 0.305 1.148 -0.456 0.438 RESID 127 (R): -3.128 -0.070 -0.476 0.799 -1.897 -0.109 RESID 128 (E): -0.725 0.015 1.841 0.297 ----- 0.383 RESID 129 (F): -0.587 -0.206 -0.611 1.647 ----- -0.008 RESID 130 (F): -1.391 -0.180 -1.415 0.809 ----- 0.051 RESID 131 (N): -1.863 -0.128 0.538 -1.254 ----- 0.343 RESID 132 (A): -3.036 -0.141 -1.347 -0.229 -0.192 -0.183 RESID 133 (I): -2.073 -0.631 2.403 0.672 0.670 -0.261 RESID 134 (I): 2.789 0.101 0.228 0.054 -1.867 0.779 RESID 135 (A): -0.917 0.151 -0.121 -1.223 -0.804 -0.833 RESID 136 (G): 2.206 ----- 1.190 0.641 ----- 0.168 RESID 137 (K): -2.297 -0.264 -0.027 0.375 -1.664 0.195 RESID 138 (D): -4.468 -0.019 -1.999 -0.859 -3.272 0.354 RESID 139 (V): -2.852 0.151 -0.411 -0.845 -0.995 -0.769 RESID 140 (D): 6.964 ----- 0.825 -3.927 1.768 0.141 RESID 141 (P): ----- 0.087 0.948 1.500 -1.164 ----- RESID 142 (S): -0.190 0.013 0.053 -0.308 -0.034 0.172 RESID 143 (W): 1.563 -0.070 0.527 0.254 -1.377 -0.264 RESID 144 (K): 0.804 -0.219 -0.500 0.303 -1.586 -0.368 RESID 145 (K): -3.953 -0.554 0.637 0.360 -1.636 -0.117 RESID 146 (A): -4.713 -0.030 0.625 -0.945 -0.580 -0.599 RESID 147 (I): -0.750 0.169 1.168 -0.149 -0.412 -0.872 RESID 148 (Y): 3.181 0.753 0.089 -1.907 -1.629 0.320 RESID 149 (K): -5.328 ----- -1.015 -0.740 -0.991 -0.631 RESID 150 (V): 0.495 -0.036 0.508 -0.893 -1.635 -0.712 RESID 151 (I): 0.121 ----- 3.435 -1.993 -2.955 0.164 RESID 152 (C): -2.768 -0.286 -1.733 -1.498 9.251 0.343 RESID 153 (K): -2.425 ----- -1.492 -2.066 -0.563 -1.109 RESID 154 (L): -1.736 0.485 -0.818 -3.296 -1.100 0.026 RESID 155 (D): 5.305 ----- 1.289 1.278 -3.227 0.022 RESID 156 (S): 2.733 0.271 0.114 -2.190 -0.250 0.489 RESID 157 (E): 1.012 -0.558 -0.001 1.969 -3.098 0.409 RESID 158 (V): 10.415 -0.565 0.791 -1.890 0.637 0.621 RESID 159 (P): ----- -0.194 1.210 0.869 0.046 ----- RESID 160 (E): 3.379 -0.351 4.577 4.258 -2.660 1.100 RESID 161 (I): -3.741 0.052 1.033 2.493 -2.827 0.252 RESID 162 (F): -5.412 ----- -0.807 1.414 -0.443 -0.332 RESID 163 (K): -3.699 ----- 1.415 0.335 -0.968 0.114 RESID 164 (S): 1.299 ----- ----- -1.183 -0.648 0.037 RESID 165 (P): ----- 0.454 -0.256 -1.629 -1.317 ----- RESID 166 (N): 0.566 0.495 -1.353 -2.352 0.598 -0.426 RESID 167 (C): -4.014 -0.260 -0.949 -1.731 -0.484 -0.687 RESID 168 (L): -0.444 -0.352 0.701 1.300 -1.568 0.836 RESID 169 (Q): -2.849 0.051 -0.113 -0.663 -0.725 -0.151 RESID 170 (E): -1.213 0.067 -0.058 -0.961 ----- -0.303 RESID 171 (L): -0.002 0.088 -1.703 -1.196 1.389 0.304 RESID 172 (L): 3.912 0.155 0.784 -0.986 0.575 -0.147 RESID 173 (H): 2.186 ----- 5.686 0.180 -2.001 0.113 DATA CS_STAT_INFO N RMS: 4.120 ppm Count: 144 Average Difference: 0.238 +/- 4.127 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 104 Average Difference: 0.016 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.371 ppm Count: 141 Average Difference: -0.007 +/- 1.375 ppm DATA CS_STAT_INFO CA RMS: 1.810 ppm Count: 148 Average Difference: 0.295 +/- 1.792 ppm DATA CS_STAT_INFO CB RMS: 2.128 ppm Count: 112 Average Difference: 0.678 +/- 2.026 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 144 Average Difference: 0.021 +/- 0.665 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 129.564 -4.397 RESID 12 (A): C 177.566 177.566 177.999 -0.433 RESID 12 (A): CA 52.067 52.067 51.746 0.321 RESID 12 (A): CB 18.456 18.456 20.687 -2.231 RESID 12 (A): H 8.311 8.311 8.383 -0.072 RESID 13 (M): N 119.278 119.278 119.698 -0.420 RESID 13 (M): C 176.325 176.325 175.886 0.439 RESID 13 (M): CA 54.992 54.992 55.861 -0.869 RESID 13 (M): CB 32.308 32.308 31.997 0.311 RESID 13 (M): H 8.269 8.269 8.395 -0.126 RESID 14 (Q): N 120.869 120.869 120.620 0.249 RESID 14 (Q): HA 4.399 4.399 4.268 0.131 RESID 14 (Q): C 175.644 175.644 174.538 1.106 RESID 14 (Q): CA 55.139 55.139 55.848 -0.709 RESID 14 (Q): CB 29.051 29.051 29.646 -0.595 RESID 14 (Q): H 8.501 8.501 7.886 0.615 RESID 15 (E): N 122.042 122.042 121.965 0.077 RESID 15 (E): C 176.242 176.242 176.079 0.163 RESID 15 (E): CA 56.064 56.064 55.229 0.835 RESID 15 (E): CB 29.302 29.302 30.670 -1.368 RESID 15 (E): H 8.547 8.547 8.403 0.144 RESID 16 (G): N 108.821 108.821 111.793 -2.972 RESID 16 (G): C 172.949 172.949 174.783 -1.834 RESID 16 (G): CA 44.227 44.227 45.364 -1.137 RESID 16 (G): H 8.100 8.100 8.386 -0.286 RESID 17 (L): N 120.315 120.315 116.412 3.903 RESID 17 (L): C 177.334 177.334 177.668 -0.334 RESID 17 (L): CA 53.544 53.544 56.535 -2.991 RESID 17 (L): CB 42.140 42.140 40.139 2.002 RESID 17 (L): H 8.222 8.222 7.745 0.477 RESID 18 (S): N 126.547 126.547 115.768 10.779 RESID 18 (S): CA 56.851 56.851 60.537 -3.686 RESID 18 (S): CB 64.636 64.636 63.260 1.376 RESID 18 (S): H 11.627 11.627 7.840 3.787 RESID 19 (P): C 175.118 175.118 175.931 -0.813 RESID 20 (N): N 121.372 121.372 117.232 4.140 RESID 20 (N): H 8.172 8.172 8.625 -0.453 RESID 25 (A): CB 18.020 18.020 18.514 -0.493 RESID 26 (K): N 118.490 118.490 118.435 0.055 RESID 26 (K): CA 56.146 56.146 59.176 -3.030 RESID 26 (K): H 6.794 6.794 7.940 -1.146 RESID 31 (Y): HA 4.398 4.398 3.425 0.973 RESID 31 (Y): C 173.714 173.714 174.402 -0.688 RESID 31 (Y): CA 59.757 59.757 56.796 2.961 RESID 32 (T): N 111.928 111.928 117.117 -5.189 RESID 32 (T): HA 4.209 4.209 3.835 0.374 RESID 32 (T): C 171.061 171.061 174.976 -3.915 RESID 32 (T): CA 56.905 56.905 65.748 -8.843 RESID 32 (T): CB 69.707 69.707 69.325 0.382 RESID 32 (T): H 8.237 8.237 7.992 0.245 RESID 33 (R): N 124.856 124.856 115.928 8.928 RESID 33 (R): C 176.451 176.451 175.507 0.944 RESID 33 (R): CA 55.627 55.627 56.973 -1.346 RESID 33 (R): CB 29.861 29.861 32.166 -2.305 RESID 33 (R): H 9.159 9.159 8.167 0.992 RESID 34 (Y): N 117.908 117.908 116.477 1.431 RESID 34 (Y): CA 55.320 55.320 58.711 -3.391 RESID 34 (Y): H 8.995 8.995 8.042 0.953 RESID 35 (P): C 177.280 177.280 176.526 0.754 RESID 36 (S): N 116.410 116.410 119.922 -3.512 RESID 36 (S): C 178.938 178.938 176.554 2.384 RESID 36 (S): CA 64.815 64.815 60.831 3.984 RESID 36 (S): H 8.106 8.106 8.634 -0.528 RESID 37 (S): N 117.488 117.488 116.694 0.794 RESID 37 (S): C 177.698 177.698 176.821 0.877 RESID 37 (S): CA 61.357 61.357 61.846 -0.490 RESID 37 (S): CB 68.118 68.118 62.500 5.618 RESID 37 (S): H 8.169 8.169 8.577 -0.408 RESID 38 (N): N 115.638 115.638 119.832 -4.194 RESID 38 (N): HA 4.259 4.259 4.410 -0.151 RESID 38 (N): C 177.868 177.868 177.577 0.291 RESID 38 (N): CA 55.907 55.907 55.980 -0.073 RESID 38 (N): CB 37.230 37.230 37.963 -0.733 RESID 38 (N): H 8.284 8.284 7.610 0.674 RESID 39 (M): N 121.352 121.352 118.310 3.042 RESID 39 (M): HA 4.170 4.170 3.563 0.607 RESID 39 (M): C 179.068 179.068 178.335 0.733 RESID 39 (M): CA 58.751 58.751 58.266 0.485 RESID 39 (M): CB 31.850 31.850 32.358 -0.507 RESID 39 (M): H 7.857 7.857 7.380 0.477 RESID 40 (L): N 118.936 118.936 122.815 -3.879 RESID 40 (L): HA 4.139 4.139 4.571 -0.432 RESID 40 (L): C 178.700 178.700 178.661 0.039 RESID 40 (L): CA 58.455 58.455 58.961 -0.506 RESID 40 (L): CB 40.304 40.304 41.887 -1.583 RESID 40 (L): H 8.167 8.167 8.448 -0.281 RESID 41 (K): N 116.791 116.791 117.358 -0.567 RESID 41 (K): HA 3.475 3.475 3.881 -0.406 RESID 41 (K): C 178.793 178.793 178.552 0.241 RESID 41 (K): CA 59.161 59.161 59.236 -0.075 RESID 41 (K): CB 30.992 30.992 32.347 -1.355 RESID 41 (K): H 7.632 7.632 7.905 -0.273 RESID 42 (T): N 112.819 112.819 113.604 -0.785 RESID 42 (T): HA 4.230 4.230 4.295 -0.065 RESID 42 (T): C 176.142 176.142 176.942 -0.800 RESID 42 (T): CA 65.107 65.107 65.341 -0.234 RESID 42 (T): CB 68.306 68.306 69.229 -0.923 RESID 42 (T): H 7.469 7.469 7.833 -0.364 RESID 43 (Y): N 118.565 118.565 120.429 -1.864 RESID 43 (Y): HA 4.204 4.204 4.435 -0.231 RESID 43 (Y): C 174.240 174.240 176.651 -2.411 RESID 43 (Y): CA 60.886 60.886 57.644 3.242 RESID 43 (Y): CB 38.165 38.165 38.395 -0.230 RESID 43 (Y): H 7.978 7.978 7.627 0.351 RESID 44 (F): N 120.980 120.980 118.597 2.383 RESID 44 (F): HA 4.920 4.920 4.795 0.125 RESID 44 (F): C 176.436 176.436 177.018 -0.582 RESID 44 (F): CA 56.672 56.672 58.240 -1.568 RESID 44 (F): CB 36.570 36.570 37.931 -1.361 RESID 44 (F): H 7.955 7.955 7.943 0.012 RESID 45 (S): N 113.407 113.407 117.866 -4.459 RESID 45 (S): HA 4.373 4.373 4.576 -0.203 RESID 45 (S): C 174.424 174.424 174.065 0.359 RESID 45 (S): CA 61.037 61.037 58.136 2.901 RESID 45 (S): CB 62.711 62.711 63.830 -1.119 RESID 45 (S): H 7.932 7.932 8.466 -0.534 RESID 46 (D): N 118.099 118.099 117.188 0.911 RESID 46 (D): HA 4.572 4.572 4.498 0.074 RESID 46 (D): C 174.866 174.866 175.023 -0.157 RESID 46 (D): CA 53.602 53.602 54.320 -0.718 RESID 46 (D): CB 38.992 38.992 40.829 -1.837 RESID 46 (D): H 9.889 9.889 8.362 1.527 RESID 47 (V): N 121.496 121.496 120.806 0.690 RESID 47 (V): HA 4.058 4.058 3.877 0.181 RESID 47 (V): C 174.676 174.676 175.397 -0.721 RESID 47 (V): CA 61.006 61.006 61.170 -0.164 RESID 47 (V): CB 32.110 32.110 31.911 0.199 RESID 47 (V): H 7.781 7.781 7.113 0.668 RESID 48 (K): N 126.100 126.100 128.000 -1.900 RESID 48 (K): HA 4.402 4.402 4.163 0.239 RESID 48 (K): C 175.564 175.564 176.254 -0.690 RESID 48 (K): CA 54.874 54.874 57.141 -2.267 RESID 48 (K): CB 30.189 30.189 32.757 -2.568 RESID 48 (K): H 8.245 8.245 8.547 -0.302 RESID 49 (F): N 125.341 125.341 114.130 11.211 RESID 49 (F): HA 3.813 3.813 4.312 -0.499 RESID 49 (F): C 175.708 175.708 174.617 1.091 RESID 49 (F): CA 60.861 60.861 57.672 3.189 RESID 49 (F): CB 38.616 38.616 36.057 2.559 RESID 49 (F): H 8.626 8.626 7.663 0.963 RESID 50 (N): N 115.408 115.408 118.809 -3.401 RESID 50 (N): C 176.072 176.072 175.522 0.550 RESID 50 (N): CA 51.730 51.730 51.141 0.589 RESID 50 (N): H 7.030 7.030 7.839 -0.809 RESID 51 (R): N 122.706 122.706 122.167 0.539 RESID 51 (R): CA 59.534 59.534 59.094 0.440 RESID 51 (R): H 7.790 7.790 8.992 -1.202 RESID 52 (C): N 117.340 117.340 116.420 0.920 RESID 52 (C): HA 4.108 4.108 4.157 -0.049 RESID 52 (C): C 178.200 178.200 177.188 1.012 RESID 52 (C): CA 61.143 61.143 62.138 -0.995 RESID 52 (C): H 7.681 7.681 8.055 -0.374 RESID 53 (I): N 122.321 122.321 117.299 5.022 RESID 53 (I): HA 3.588 3.588 3.584 0.003 RESID 53 (I): C 177.492 177.492 177.267 0.225 RESID 53 (I): CA 64.109 64.109 64.584 -0.475 RESID 53 (I): CB 37.603 37.603 37.434 0.169 RESID 53 (I): H 8.035 8.035 8.092 -0.057 RESID 54 (T): C 175.903 175.903 176.408 -0.505 RESID 54 (T): CA 67.308 67.308 66.752 0.555 RESID 55 (S): N 113.819 113.819 117.607 -3.788 RESID 55 (S): H 7.844 7.844 7.942 -0.098 RESID 56 (Q): C 179.792 179.792 177.839 1.953 RESID 57 (L): N 116.701 116.701 120.417 -3.716 RESID 57 (L): HA 4.519 4.519 2.757 1.762 RESID 57 (L): C 178.775 178.775 178.015 0.760 RESID 57 (L): CA 55.232 55.232 57.118 -1.886 RESID 57 (L): CB 37.131 37.131 41.482 -4.351 RESID 57 (L): H 8.267 8.267 7.487 0.780 RESID 58 (I): N 122.522 122.522 118.715 3.807 RESID 58 (I): HA 4.640 4.640 3.541 1.099 RESID 58 (I): C 177.380 177.380 177.905 -0.525 RESID 58 (I): CA 62.163 62.163 64.801 -2.638 RESID 58 (I): CB 30.657 30.657 37.585 -6.928 RESID 58 (I): H 8.111 8.111 8.002 0.109 RESID 59 (K): N 121.002 121.002 120.199 0.803 RESID 59 (K): C 177.600 177.600 179.234 -1.634 RESID 59 (K): CA 57.570 57.570 58.727 -1.157 RESID 59 (K): CB 39.101 39.101 31.459 7.642 RESID 59 (K): H 7.432 7.432 7.867 -0.435 RESID 60 (W): N 118.679 118.679 120.739 -2.060 RESID 60 (W): HA 3.739 3.739 4.125 -0.386 RESID 60 (W): C 178.246 178.246 178.893 -0.647 RESID 60 (W): CA 59.818 59.818 58.920 0.898 RESID 60 (W): CB 31.851 31.851 28.370 3.481 RESID 60 (W): H 7.565 7.565 8.072 -0.507 RESID 61 (F): N 118.005 118.005 116.281 1.724 RESID 61 (F): HA 3.882 3.882 4.066 -0.184 RESID 61 (F): CA 60.054 60.054 59.427 0.627 RESID 61 (F): H 7.819 7.819 8.403 -0.584 RESID 62 (S): N 121.144 121.144 115.108 6.036 RESID 62 (S): C 177.840 177.840 176.857 0.983 RESID 62 (S): CA 55.892 55.892 61.387 -5.495 RESID 62 (S): H 8.878 8.878 8.494 0.384 RESID 63 (N): N 115.303 115.303 121.570 -6.267 RESID 63 (N): C 177.222 177.222 177.815 -0.593 RESID 63 (N): CA 60.467 60.467 55.987 4.480 RESID 63 (N): H 8.001 8.001 7.963 0.038 RESID 64 (F): N 112.571 112.571 119.368 -6.797 RESID 64 (F): CA 56.453 56.453 61.240 -4.787 RESID 64 (F): H 7.082 7.082 8.273 -1.191 RESID 65 (R): N 116.695 116.695 121.391 -4.696 RESID 65 (R): CA 59.590 59.590 59.799 -0.209 RESID 65 (R): H 8.091 8.091 8.628 -0.537 RESID 66 (E): N 121.653 121.653 118.929 2.724 RESID 66 (E): HA 4.739 4.739 4.206 0.533 RESID 66 (E): C 174.621 174.621 178.989 -4.368 RESID 66 (E): CA 59.583 59.583 59.609 -0.026 RESID 66 (E): H 7.597 7.597 8.347 -0.750 RESID 67 (F): N 111.578 111.578 120.840 -9.262 RESID 67 (F): C 176.164 176.164 177.860 -1.696 RESID 67 (F): CA 61.156 61.156 61.419 -0.263 RESID 67 (F): H 7.067 7.067 8.230 -1.163 RESID 68 (Y): N 119.370 119.370 119.692 -0.322 RESID 68 (Y): C 176.844 176.844 178.211 -1.367 RESID 68 (Y): CA 61.758 61.758 61.883 -0.125 RESID 68 (Y): H 7.442 7.442 9.138 -1.696 RESID 69 (Y): N 116.047 116.047 120.854 -4.807 RESID 69 (Y): HA 4.086 4.086 4.048 0.038 RESID 69 (Y): C 180.328 180.328 177.363 2.965 RESID 69 (Y): CA 61.528 61.528 62.112 -0.584 RESID 69 (Y): H 9.127 9.127 8.305 0.822 RESID 70 (I): N 124.738 124.738 118.469 6.269 RESID 70 (I): HA 3.828 3.828 3.417 0.411 RESID 70 (I): C 179.585 179.585 178.019 1.566 RESID 70 (I): CA 65.787 65.787 64.576 1.211 RESID 70 (I): CB 36.435 36.435 37.314 -0.879 RESID 70 (I): H 8.631 8.631 8.168 0.463 RESID 71 (Q): N 117.940 117.940 119.236 -1.296 RESID 71 (Q): HA 3.826 3.826 3.527 0.299 RESID 71 (Q): C 178.192 178.192 178.094 0.098 RESID 71 (Q): CA 57.779 57.779 58.140 -0.361 RESID 71 (Q): H 7.738 7.738 7.869 -0.131 RESID 72 (M): N 117.353 117.353 117.682 -0.329 RESID 72 (M): HA 4.112 4.112 4.218 -0.106 RESID 72 (M): C 177.203 177.203 178.296 -1.093 RESID 72 (M): CA 57.272 57.272 56.489 0.783 RESID 72 (M): H 7.844 7.844 8.020 -0.176 RESID 73 (E): N 117.858 117.858 120.567 -2.709 RESID 73 (E): HA 3.572 3.572 3.722 -0.150 RESID 73 (E): C 177.344 177.344 178.368 -1.024 RESID 73 (E): CA 60.324 60.324 59.492 0.832 RESID 73 (E): H 7.503 7.503 7.924 -0.421 RESID 74 (K): N 118.716 118.716 119.951 -1.235 RESID 74 (K): HA 3.867 3.867 3.907 -0.040 RESID 74 (K): C 180.077 180.077 179.190 0.887 RESID 74 (K): CA 59.754 59.754 58.712 1.042 RESID 74 (K): H 7.912 7.912 7.478 0.434 RESID 75 (Y): N 117.309 117.309 118.078 -0.769 RESID 75 (Y): HA 4.085 4.085 4.209 -0.124 RESID 75 (Y): C 178.874 178.874 178.333 0.541 RESID 75 (Y): CA 63.306 63.306 59.787 3.519 RESID 75 (Y): H 8.421 8.421 7.848 0.573 RESID 76 (A): N 125.392 125.392 120.786 4.606 RESID 76 (A): HA 4.221 4.221 4.086 0.135 RESID 76 (A): C 178.850 178.850 179.301 -0.451 RESID 76 (A): CA 56.280 56.280 55.258 1.022 RESID 76 (A): CB 18.687 18.687 18.480 0.207 RESID 76 (A): H 8.553 8.553 8.335 0.218 RESID 77 (R): N 115.067 115.067 118.783 -3.716 RESID 77 (R): HA 3.935 3.935 3.908 0.027 RESID 77 (R): C 179.341 179.341 178.611 0.730 RESID 77 (R): CA 60.499 60.499 59.656 0.843 RESID 77 (R): H 8.471 8.471 7.979 0.492 RESID 78 (Q): N 120.107 120.107 117.317 2.790 RESID 78 (Q): HA 3.921 3.921 4.158 -0.237 RESID 78 (Q): C 177.289 177.289 178.443 -1.154 RESID 78 (Q): CA 58.619 58.619 57.957 0.662 RESID 78 (Q): CB 27.752 27.752 28.200 -0.448 RESID 78 (Q): H 8.142 8.142 8.034 0.108 RESID 79 (A): N 120.809 120.809 123.991 -3.182 RESID 79 (A): HA 4.308 4.308 4.028 0.280 RESID 79 (A): C 179.924 179.924 179.509 0.415 RESID 79 (A): CA 54.970 54.970 55.294 -0.324 RESID 79 (A): CB 17.064 17.064 18.422 -1.358 RESID 79 (A): H 7.811 7.811 8.052 -0.241 RESID 80 (I): N 118.524 118.524 118.305 0.219 RESID 80 (I): HA 3.894 3.894 3.704 0.190 RESID 80 (I): C 181.268 181.268 178.189 3.079 RESID 80 (I): CA 64.841 64.841 64.131 0.710 RESID 80 (I): CB 37.125 37.125 37.658 -0.533 RESID 80 (I): H 7.837 7.837 8.054 -0.217 RESID 81 (N): N 121.233 121.233 117.927 3.306 RESID 81 (N): HA 4.398 4.398 4.430 -0.032 RESID 81 (N): C 176.546 176.546 176.946 -0.400 RESID 81 (N): CA 55.892 55.892 55.941 -0.049 RESID 81 (N): CB 37.603 37.603 38.656 -1.053 RESID 81 (N): H 8.262 8.262 8.211 0.051 RESID 82 (D): N 119.240 119.240 117.180 2.060 RESID 82 (D): HA 4.666 4.666 4.634 0.032 RESID 82 (D): C 176.767 176.767 177.235 -0.468 RESID 82 (D): CA 54.771 54.771 54.469 0.302 RESID 82 (D): CB 40.121 40.121 41.630 -1.509 RESID 82 (D): H 8.316 8.316 7.950 0.366 RESID 83 (G): N 106.913 106.913 106.538 0.375 RESID 83 (G): C 174.601 174.601 175.399 -0.798 RESID 83 (G): CA 45.214 45.214 45.316 -0.102 RESID 83 (G): H 7.810 7.810 7.917 -0.107 RESID 84 (V): N 122.981 122.981 120.558 2.423 RESID 84 (V): HA 3.850 3.850 3.690 0.160 RESID 84 (V): C 177.265 177.265 176.858 0.407 RESID 84 (V): CA 64.270 64.270 65.145 -0.875 RESID 84 (V): CB 30.471 30.471 31.871 -1.400 RESID 84 (V): H 8.157 8.157 7.765 0.392 RESID 85 (T): N 115.232 115.232 109.224 6.008 RESID 85 (T): HA 4.716 4.716 3.889 0.827 RESID 85 (T): C 174.489 174.489 172.668 1.821 RESID 85 (T): CA 61.618 61.618 64.190 -2.572 RESID 85 (T): CB 70.081 70.081 68.693 1.388 RESID 85 (T): H 8.890 8.890 7.736 1.154 RESID 86 (S): N 117.009 117.009 115.774 1.235 RESID 86 (S): HA 5.046 5.046 4.248 0.798 RESID 86 (S): C 174.473 174.473 175.196 -0.723 RESID 86 (S): CA 55.922 55.922 57.024 -1.102 RESID 86 (S): CB 64.385 64.385 64.147 0.238 RESID 86 (S): H 7.704 7.704 7.673 0.031 RESID 87 (T): N 118.634 118.634 119.421 -0.787 RESID 87 (T): HA 4.065 4.065 4.104 -0.039 RESID 87 (T): C 176.047 176.047 175.506 0.541 RESID 87 (T): CA 64.983 64.983 65.032 -0.049 RESID 87 (T): CB 68.045 68.045 69.029 -0.984 RESID 87 (T): H 8.711 8.711 8.515 0.196 RESID 88 (E): N 117.889 117.889 120.078 -2.189 RESID 88 (E): HA 3.881 3.881 4.156 -0.275 RESID 88 (E): C 177.146 177.146 176.904 0.242 RESID 88 (E): CA 57.814 57.814 57.993 -0.179 RESID 88 (E): CB 28.050 28.050 29.399 -1.349 RESID 88 (E): H 8.152 8.152 8.232 -0.080 RESID 89 (E): N 115.617 115.617 118.774 -3.157 RESID 89 (E): HA 4.149 4.149 4.125 0.024 RESID 89 (E): C 176.192 176.192 177.666 -1.474 RESID 89 (E): CA 56.133 56.133 58.320 -2.187 RESID 89 (E): CB 29.415 29.415 30.053 -0.638 RESID 89 (E): H 7.311 7.311 7.614 -0.303 RESID 90 (L): N 120.870 120.870 114.921 5.949 RESID 90 (L): HA 4.439 4.439 4.595 -0.156 RESID 90 (L): C 175.267 175.267 176.733 -1.466 RESID 90 (L): CA 53.504 53.504 55.291 -1.786 RESID 90 (L): CB 40.479 40.479 42.118 -1.639 RESID 90 (L): H 7.311 7.311 7.138 0.173 RESID 91 (S): N 118.376 118.376 116.111 2.265 RESID 91 (S): HA 4.747 4.747 4.674 0.073 RESID 91 (S): C 173.332 173.332 173.204 0.128 RESID 91 (S): CA 56.314 56.314 58.646 -2.332 RESID 91 (S): CB 64.615 64.615 62.528 2.087 RESID 91 (S): H 8.221 8.221 7.898 0.323 RESID 92 (I): N 122.247 122.247 124.056 -1.809 RESID 92 (I): HA 4.537 4.537 4.441 0.096 RESID 92 (I): C 174.059 174.059 174.318 -0.259 RESID 92 (I): CA 59.881 59.881 59.242 0.639 RESID 92 (I): CB 37.820 37.820 42.694 -4.874 RESID 92 (I): H 8.570 8.570 7.594 0.976 RESID 93 (T): N 116.069 116.069 117.602 -1.533 RESID 93 (T): HA 4.580 4.580 4.546 0.034 RESID 93 (T): C 175.049 175.049 174.257 0.792 RESID 93 (T): CA 58.988 58.988 64.335 -5.347 RESID 93 (T): CB 71.362 71.362 69.172 2.190 RESID 93 (T): H 7.224 7.224 8.640 -1.416 RESID 94 (R): N 116.595 116.595 122.684 -6.089 RESID 94 (R): HA 3.077 3.077 3.642 -0.565 RESID 94 (R): C 175.076 175.076 174.413 0.663 RESID 94 (R): CA 57.119 57.119 56.526 0.593 RESID 94 (R): CB 27.838 27.838 29.433 -1.595 RESID 94 (R): H 8.596 8.596 8.443 0.153 RESID 95 (D): N 113.735 113.735 115.532 -1.797 RESID 95 (D): HA 4.765 4.765 3.670 1.095 RESID 95 (D): C 175.876 175.876 175.037 0.839 RESID 95 (D): CA 53.156 53.156 55.316 -2.160 RESID 95 (D): CB 41.166 41.166 39.535 1.631 RESID 95 (D): H 7.607 7.607 7.194 0.413 RESID 96 (C): N 116.012 116.012 116.531 -0.519 RESID 96 (C): C 174.361 174.361 175.602 -1.241 RESID 96 (C): CA 56.562 56.562 59.647 -3.085 RESID 96 (C): CB 29.416 29.416 29.396 0.020 RESID 96 (C): H 7.094 7.094 7.127 -0.033 RESID 97 (E): N 123.087 123.087 120.983 2.104 RESID 97 (E): C 178.748 178.748 178.366 0.382 RESID 97 (E): CA 59.912 59.912 59.068 0.844 RESID 97 (E): CB 29.195 29.195 29.027 0.168 RESID 97 (E): H 9.003 9.003 8.624 0.379 RESID 98 (L): N 120.942 120.942 120.819 0.123 RESID 98 (L): HA 3.614 3.614 4.103 -0.489 RESID 98 (L): C 177.796 177.796 178.425 -0.629 RESID 98 (L): CA 58.090 58.090 58.399 -0.309 RESID 98 (L): CB 39.778 39.778 41.684 -1.906 RESID 98 (L): H 8.656 8.656 7.751 0.905 RESID 99 (Y): N 118.313 118.313 117.872 0.441 RESID 99 (Y): C 177.077 177.077 178.752 -1.675 RESID 99 (Y): CA 62.622 62.622 61.145 1.477 RESID 99 (Y): CB 38.742 38.742 37.430 1.312 RESID 99 (Y): H 7.522 7.522 7.906 -0.384 RESID 100 (R): N 118.101 118.101 118.716 -0.615 RESID 100 (R): C 178.616 178.616 178.720 -0.104 RESID 100 (R): CA 59.915 59.915 59.749 0.166 RESID 100 (R): CB 29.100 29.100 29.965 -0.865 RESID 100 (R): H 8.243 8.243 8.330 -0.087 RESID 101 (A): N 120.972 120.972 122.596 -1.624 RESID 101 (A): HA 4.145 4.145 4.015 0.130 RESID 101 (A): C 181.359 181.359 179.685 1.674 RESID 101 (A): CA 55.057 55.057 55.141 -0.084 RESID 101 (A): CB 17.543 17.543 18.743 -1.200 RESID 101 (A): H 8.352 8.352 8.041 0.311 RESID 102 (L): N 115.683 115.683 118.890 -3.207 RESID 102 (L): HA 4.333 4.333 4.425 -0.092 RESID 102 (L): C 178.583 178.583 179.827 -1.244 RESID 102 (L): CA 57.634 57.634 58.240 -0.606 RESID 102 (L): CB 41.716 41.716 41.461 0.255 RESID 102 (L): H 7.960 7.960 8.549 -0.589 RESID 103 (N): N 118.957 118.957 118.263 0.694 RESID 103 (N): C 177.470 177.470 177.885 -0.415 RESID 103 (N): CA 56.974 56.974 56.022 0.952 RESID 103 (N): CB 38.140 38.140 38.119 0.021 RESID 103 (N): H 9.301 9.301 8.350 0.951 RESID 104 (M): N 113.763 113.763 118.970 -5.207 RESID 104 (M): CA 57.362 57.362 58.587 -1.225 RESID 104 (M): CB 31.895 31.895 32.694 -0.799 RESID 104 (M): H 8.332 8.332 8.101 0.231 RESID 105 (H): N 116.024 116.024 115.570 0.454 RESID 105 (H): HA 3.764 3.764 4.360 -0.596 RESID 105 (H): C 176.939 176.939 176.705 0.234 RESID 105 (H): CA 59.069 59.069 57.749 1.319 RESID 105 (H): H 7.156 7.156 8.122 -0.966 RESID 106 (Y): N 113.161 113.161 115.589 -2.428 RESID 106 (Y): C 173.767 173.767 174.577 -0.810 RESID 106 (Y): CA 58.488 58.488 59.284 -0.796 RESID 106 (Y): CB 38.225 38.225 39.318 -1.093 RESID 106 (Y): H 7.204 7.204 8.010 -0.806 RESID 107 (N): N 118.875 118.875 116.889 1.986 RESID 107 (N): HA 3.922 3.922 4.510 -0.588 RESID 107 (N): C 175.815 175.815 175.732 0.083 RESID 107 (N): CA 51.233 51.233 53.482 -2.249 RESID 107 (N): CB 38.142 38.142 38.289 -0.147 RESID 107 (N): H 8.127 8.127 8.036 0.091 RESID 108 (K): N 122.850 122.850 125.466 -2.616 RESID 108 (K): HA 3.954 3.954 4.006 -0.052 RESID 108 (K): C 177.586 177.586 176.686 0.900 RESID 108 (K): CA 59.749 59.749 58.920 0.829 RESID 108 (K): CB 31.498 31.498 32.582 -1.084 RESID 108 (K): H 7.772 7.772 8.600 -0.828 RESID 109 (A): N 118.054 118.054 118.872 -0.818 RESID 109 (A): HA 4.137 4.137 3.973 0.164 RESID 109 (A): C 177.889 177.889 178.099 -0.210 RESID 109 (A): CA 52.299 52.299 53.818 -1.518 RESID 109 (A): CB 17.787 17.787 17.563 0.224 RESID 109 (A): H 8.307 8.307 7.978 0.329 RESID 110 (N): N 115.542 115.542 115.501 0.041 RESID 110 (N): HA 4.480 4.480 4.340 0.140 RESID 110 (N): C 174.277 174.277 175.614 -1.337 RESID 110 (N): CA 53.504 53.504 56.475 -2.971 RESID 110 (N): CB 37.283 37.283 36.743 0.540 RESID 110 (N): H 8.353 8.353 8.552 -0.199 RESID 111 (D): N 114.692 114.692 120.725 -6.033 RESID 111 (D): HA 4.485 4.485 4.363 0.122 RESID 111 (D): C 174.868 174.868 176.783 -1.915 RESID 111 (D): CA 53.227 53.227 56.347 -3.120 RESID 111 (D): CB 39.228 39.228 41.190 -1.962 RESID 111 (D): H 8.297 8.297 8.111 0.186 RESID 112 (F): N 120.927 120.927 118.935 1.992 RESID 112 (F): HA 4.752 4.752 4.461 0.291 RESID 112 (F): C 174.633 174.633 176.427 -1.794 RESID 112 (F): CA 56.346 56.346 58.467 -2.121 RESID 112 (F): H 7.784 7.784 8.177 -0.393 RESID 113 (E): N 128.111 128.111 126.893 1.218 RESID 113 (E): HA 4.011 4.011 4.358 -0.347 RESID 113 (E): C 173.502 173.502 175.787 -2.285 RESID 113 (E): CA 55.100 55.100 55.898 -0.798 RESID 113 (E): H 7.752 7.752 8.888 -1.136 RESID 114 (V): N 129.326 129.326 115.752 13.574 RESID 114 (V): HA 3.241 3.241 3.395 -0.154 RESID 114 (V): CA 60.838 60.838 60.897 -0.059 RESID 114 (V): CB 32.609 32.609 30.275 2.334 RESID 114 (V): H 8.008 8.008 7.236 0.772 RESID 115 (P): HA 4.429 4.429 4.478 -0.049 RESID 115 (P): C 177.421 177.421 178.311 -0.890 RESID 115 (P): CA 61.882 61.882 62.621 -0.739 RESID 115 (P): CB 30.974 30.974 32.692 -1.718 RESID 116 (E): N 123.936 123.936 121.926 2.010 RESID 116 (E): C 179.034 179.034 178.822 0.212 RESID 116 (E): CA 58.913 58.913 60.106 -1.193 RESID 116 (E): CB 28.378 28.378 29.303 -0.925 RESID 116 (E): H 8.757 8.757 8.896 -0.139 RESID 117 (R): N 116.943 116.943 118.247 -1.304 RESID 117 (R): C 177.570 177.570 178.468 -0.898 RESID 117 (R): CA 57.033 57.033 59.106 -2.073 RESID 117 (R): CB 28.172 28.172 29.267 -1.095 RESID 117 (R): H 8.733 8.733 8.439 0.294 RESID 118 (F): N 117.528 117.528 118.852 -1.324 RESID 118 (F): HA 4.137 4.137 3.625 0.512 RESID 118 (F): C 176.992 176.992 177.559 -0.567 RESID 118 (F): CA 61.627 61.627 61.231 0.396 RESID 118 (F): CB 37.386 37.386 38.148 -0.761 RESID 118 (F): H 7.606 7.606 8.236 -0.630 RESID 119 (L): N 118.483 118.483 117.805 0.678 RESID 119 (L): HA 3.684 3.684 4.185 -0.501 RESID 119 (L): C 178.802 178.802 179.498 -0.696 RESID 119 (L): CA 59.875 59.875 56.273 3.602 RESID 119 (L): CB 39.453 39.453 40.241 -0.788 RESID 119 (L): H 7.248 7.248 7.589 -0.341 RESID 120 (E): N 117.870 117.870 121.589 -3.719 RESID 120 (E): C 179.932 179.932 178.980 0.952 RESID 120 (E): CA 59.150 59.150 59.012 0.138 RESID 120 (E): CB 28.878 28.878 29.180 -0.302 RESID 120 (E): H 7.423 7.423 8.223 -0.800 RESID 121 (V): N 120.777 120.777 120.352 0.425 RESID 121 (V): HA 3.545 3.545 3.693 -0.148 RESID 121 (V): C 179.302 179.302 178.106 1.196 RESID 121 (V): CA 66.875 66.875 66.774 0.101 RESID 121 (V): CB 30.823 30.823 31.511 -0.688 RESID 121 (V): H 8.313 8.313 7.952 0.361 RESID 122 (A): N 127.029 127.029 121.206 5.823 RESID 122 (A): HA 4.251 4.251 4.178 0.073 RESID 122 (A): C 178.366 178.366 179.557 -1.191 RESID 122 (A): CA 54.748 54.748 55.561 -0.813 RESID 122 (A): CB 16.565 16.565 18.303 -1.738 RESID 122 (A): H 8.896 8.896 8.145 0.751 RESID 123 (Q): N 119.887 119.887 119.794 0.093 RESID 123 (Q): C 177.908 177.908 178.547 -0.639 RESID 123 (Q): CA 60.671 60.671 59.105 1.566 RESID 123 (Q): H 8.349 8.349 7.929 0.420 RESID 124 (I): N 120.632 120.632 118.235 2.397 RESID 124 (I): HA 3.651 3.651 3.892 -0.241 RESID 124 (I): C 178.703 178.703 178.325 0.378 RESID 124 (I): CA 65.945 65.945 64.890 1.055 RESID 124 (I): H 8.204 8.204 8.227 -0.023 RESID 125 (T): N 115.084 115.084 116.433 -1.349 RESID 125 (T): C 175.568 175.568 176.413 -0.845 RESID 125 (T): CA 67.872 67.872 66.878 0.994 RESID 125 (T): H 8.399 8.399 8.236 0.163 RESID 126 (L): N 125.011 125.011 121.774 3.237 RESID 126 (L): HA 4.085 4.085 4.652 -0.567 RESID 126 (L): C 178.559 178.559 178.092 0.467 RESID 126 (L): CA 58.843 58.843 57.352 1.491 RESID 126 (L): CB 41.421 41.421 41.867 -0.446 RESID 126 (L): H 8.728 8.728 8.216 0.512 RESID 127 (R): N 117.076 117.076 120.966 -3.890 RESID 127 (R): HA 3.929 3.929 4.350 -0.421 RESID 127 (R): C 177.984 177.984 178.368 -0.384 RESID 127 (R): CA 60.685 60.685 59.972 0.713 RESID 127 (R): CB 28.079 28.079 30.176 -2.097 RESID 127 (R): H 8.213 8.213 8.380 -0.167 RESID 128 (E): N 118.617 118.617 118.034 0.583 RESID 128 (E): HA 4.147 4.147 4.007 0.140 RESID 128 (E): C 181.150 181.150 179.222 1.928 RESID 128 (E): CA 59.508 59.508 58.411 1.097 RESID 128 (E): H 8.478 8.478 8.069 0.409 RESID 129 (F): N 119.267 119.267 120.305 -1.038 RESID 129 (F): HA 4.104 4.104 4.249 -0.145 RESID 129 (F): C 177.170 177.170 177.550 -0.380 RESID 129 (F): CA 63.694 63.694 61.698 1.996 RESID 129 (F): H 8.570 8.570 8.218 0.352 RESID 130 (F): N 118.739 118.739 119.120 -0.381 RESID 130 (F): HA 3.884 3.884 4.095 -0.211 RESID 130 (F): C 175.860 175.860 177.159 -1.299 RESID 130 (F): CA 62.819 62.819 61.290 1.529 RESID 130 (F): H 8.740 8.740 8.872 -0.132 RESID 131 (N): N 116.028 116.028 118.436 -2.408 RESID 131 (N): HA 4.373 4.373 3.692 0.681 RESID 131 (N): C 178.228 178.228 176.965 1.263 RESID 131 (N): CA 55.150 55.150 56.396 -1.246 RESID 131 (N): H 8.864 8.864 7.599 1.265 RESID 132 (A): N 120.922 120.922 122.915 -1.993 RESID 132 (A): HA 4.020 4.020 4.066 -0.046 RESID 132 (A): C 178.515 178.515 179.845 -1.330 RESID 132 (A): CA 54.924 54.924 55.121 -0.197 RESID 132 (A): CB 18.441 18.441 18.570 -0.129 RESID 132 (A): H 7.745 7.745 7.771 -0.026 RESID 133 (I): N 118.200 118.200 119.971 -1.771 RESID 133 (I): HA 3.235 3.235 3.930 -0.695 RESID 133 (I): C 180.606 180.606 178.394 2.212 RESID 133 (I): CA 65.215 65.215 64.211 1.004 RESID 133 (I): CB 38.291 38.291 37.684 0.607 RESID 133 (I): H 7.999 7.999 7.987 0.012 RESID 134 (I): N 122.564 122.564 120.139 2.425 RESID 134 (I): HA 3.788 3.788 3.719 0.069 RESID 134 (I): C 177.215 177.215 177.141 0.074 RESID 134 (I): CA 63.584 63.584 64.286 -0.702 RESID 134 (I): CB 35.636 35.636 38.199 -2.563 RESID 134 (I): H 8.670 8.670 8.245 0.425 RESID 135 (A): N 119.989 119.989 120.575 -0.586 RESID 135 (A): HA 4.357 4.357 4.174 0.183 RESID 135 (A): C 177.786 177.786 178.068 -0.282 RESID 135 (A): CA 51.521 51.521 53.072 -1.551 RESID 135 (A): CB 18.839 18.839 19.627 -0.788 RESID 135 (A): H 6.898 6.898 7.975 -1.077 RESID 136 (G): N 107.682 107.682 104.610 3.072 RESID 136 (G): C 176.324 176.324 175.823 0.501 RESID 136 (G): CA 45.469 45.469 44.865 0.604 RESID 136 (G): H 7.913 7.913 7.870 0.043 RESID 137 (K): N 117.213 117.213 120.768 -3.555 RESID 137 (K): HA 4.004 4.004 4.228 -0.224 RESID 137 (K): C 176.616 176.616 176.661 -0.045 RESID 137 (K): CA 57.499 57.499 56.938 0.561 RESID 137 (K): CB 30.927 30.927 31.856 -0.929 RESID 137 (K): H 8.312 8.312 8.344 -0.032 RESID 138 (D): N 113.545 113.545 115.896 -2.351 RESID 138 (D): HA 3.061 3.061 3.374 -0.313 RESID 138 (D): C 174.698 174.698 176.665 -1.967 RESID 138 (D): CA 53.694 53.694 55.517 -1.823 RESID 138 (D): CB 36.008 36.008 39.787 -3.779 RESID 138 (D): H 8.465 8.465 7.851 0.614 RESID 139 (V): N 115.191 115.191 111.217 3.974 RESID 139 (V): HA 3.886 3.886 4.256 -0.370 RESID 139 (V): C 175.889 175.889 176.101 -0.212 RESID 139 (V): CA 62.793 62.793 61.429 1.363 RESID 139 (V): CB 30.662 30.662 32.424 -1.762 RESID 139 (V): H 6.610 6.610 7.147 -0.537 RESID 140 (D): N 123.363 123.363 123.096 0.267 RESID 140 (D): C 175.234 175.234 175.842 -0.608 RESID 140 (D): CA 50.221 50.221 51.019 -0.798 RESID 140 (D): CB 42.254 42.254 42.904 -0.650 RESID 140 (D): H 7.553 7.553 7.472 0.081 RESID 141 (P): HA 4.682 4.682 4.464 0.218 RESID 141 (P): C 178.678 178.678 178.158 0.520 RESID 141 (P): CA 64.532 64.532 65.022 -0.490 RESID 141 (P): CB 31.331 31.331 32.156 -0.825 RESID 142 (S): N 114.421 114.421 114.154 0.267 RESID 142 (S): HA 4.565 4.565 4.383 0.182 RESID 142 (S): C 176.524 176.524 176.302 0.222 RESID 142 (S): CA 58.711 58.711 60.856 -2.145 RESID 142 (S): CB 62.783 62.783 62.809 -0.025 RESID 142 (S): H 8.703 8.703 8.096 0.607 RESID 143 (W): N 123.598 123.598 122.015 1.583 RESID 143 (W): HA 4.136 4.136 4.173 -0.037 RESID 143 (W): C 177.113 177.113 176.923 0.190 RESID 143 (W): CA 59.803 59.803 59.875 -0.072 RESID 143 (W): CB 26.364 26.364 27.954 -1.590 RESID 143 (W): H 8.374 8.374 7.900 0.474 RESID 144 (K): N 119.293 119.293 119.050 0.243 RESID 144 (K): HA 2.719 2.719 3.159 -0.440 RESID 144 (K): C 177.243 177.243 177.992 -0.749 RESID 144 (K): CA 58.851 58.851 58.247 0.604 RESID 144 (K): CB 29.373 29.373 30.951 -1.578 RESID 144 (K): H 7.196 7.196 7.155 0.041 RESID 145 (K): N 116.440 116.440 119.356 -2.916 RESID 145 (K): HA 3.490 3.490 3.893 -0.403 RESID 145 (K): C 179.149 179.149 178.521 0.628 RESID 145 (K): CA 59.271 59.271 59.077 0.194 RESID 145 (K): CB 30.521 30.521 32.031 -1.510 RESID 145 (K): H 7.389 7.389 7.786 -0.397 RESID 146 (A): N 118.582 118.582 123.300 -4.718 RESID 146 (A): HA 3.932 3.932 4.048 -0.116 RESID 146 (A): C 179.968 179.968 179.463 0.505 RESID 146 (A): CA 54.241 54.241 54.896 -0.655 RESID 146 (A): CB 17.689 17.689 18.161 -0.472 RESID 146 (A): H 7.112 7.112 7.809 -0.697 RESID 147 (I): N 118.537 118.537 119.748 -1.211 RESID 147 (I): HA 3.642 3.642 3.431 0.211 RESID 147 (I): C 178.919 178.919 177.727 1.192 RESID 147 (I): CA 64.418 64.418 64.910 -0.492 RESID 147 (I): CB 36.519 36.519 37.073 -0.554 RESID 147 (I): H 6.734 6.734 7.720 -0.986 RESID 148 (Y): N 121.033 121.033 117.231 3.802 RESID 148 (Y): HA 4.489 4.489 4.201 0.288 RESID 148 (Y): C 178.348 178.348 178.419 -0.071 RESID 148 (Y): CA 57.389 57.389 58.430 -1.041 RESID 148 (Y): CB 35.280 35.280 37.132 -1.852 RESID 148 (Y): H 8.126 8.126 7.935 0.191 RESID 149 (K): N 114.484 114.484 120.879 -6.395 RESID 149 (K): C 178.051 178.051 178.830 -0.779 RESID 149 (K): CA 59.036 59.036 59.154 -0.118 RESID 149 (K): CB 31.575 31.575 32.253 -0.678 RESID 149 (K): H 7.364 7.364 7.801 -0.437 RESID 150 (V): N 117.812 117.812 115.468 2.344 RESID 150 (V): HA 3.770 3.770 3.745 0.025 RESID 150 (V): C 178.786 178.786 178.407 0.379 RESID 150 (V): CA 65.070 65.070 65.792 -0.722 RESID 150 (V): CB 29.515 29.515 31.726 -2.211 RESID 150 (V): H 7.254 7.254 7.693 -0.439 RESID 151 (I): N 117.884 117.884 115.095 2.789 RESID 151 (I): C 180.539 180.539 177.023 3.516 RESID 151 (I): CA 61.490 61.490 63.456 -1.966 RESID 151 (I): CB 33.994 33.994 38.066 -4.072 RESID 151 (I): H 8.154 8.154 8.168 -0.014 RESID 152 (C): N 118.649 118.649 120.029 -1.380 RESID 152 (C): HA 4.153 4.153 4.574 -0.421 RESID 152 (C): C 174.888 174.888 175.313 -0.425 RESID 152 (C): CA 61.052 61.052 58.089 2.963 RESID 152 (C): CB 36.364 36.364 27.038 9.326 RESID 152 (C): H 8.711 8.711 8.111 0.600 RESID 153 (K): N 118.498 118.498 119.843 -1.345 RESID 153 (K): C 177.389 177.389 177.394 -0.005 RESID 153 (K): CA 56.243 56.243 56.693 -0.450 RESID 153 (K): CB 31.343 31.343 32.551 -1.208 RESID 153 (K): H 6.782 6.782 7.811 -1.029 RESID 154 (L): N 117.318 117.318 118.942 -1.624 RESID 154 (L): HA 4.576 4.576 4.198 0.378 RESID 154 (L): C 177.161 177.161 176.559 0.602 RESID 154 (L): CA 53.782 53.782 54.959 -1.177 RESID 154 (L): CB 40.881 40.881 41.242 -0.360 RESID 154 (L): H 7.616 7.616 7.380 0.236 RESID 155 (D): N 121.564 121.564 120.481 1.083 RESID 155 (D): C 177.094 177.094 176.072 1.022 RESID 155 (D): CA 55.732 55.732 55.195 0.537 RESID 155 (D): CB 40.139 40.139 40.586 -0.447 RESID 155 (D): H 7.582 7.582 7.435 0.147 RESID 156 (S): N 117.352 117.352 120.020 -2.668 RESID 156 (S): HA 4.818 4.818 4.580 0.238 RESID 156 (S): C 173.409 173.409 174.058 -0.649 RESID 156 (S): CA 57.073 57.073 56.904 0.169 RESID 156 (S): CB 65.150 65.150 65.900 -0.750 RESID 156 (S): H 8.846 8.846 8.197 0.649 RESID 157 (E): N 120.688 120.688 123.349 -2.661 RESID 157 (E): HA 4.038 4.038 4.560 -0.522 RESID 157 (E): C 176.332 176.332 176.858 -0.526 RESID 157 (E): CA 56.464 56.464 55.170 1.294 RESID 157 (E): CB 29.206 29.206 29.836 -0.630 RESID 157 (E): H 8.356 8.356 8.435 -0.080 RESID 158 (V): N 126.906 126.906 122.850 4.056 RESID 158 (V): HA 3.449 3.449 4.062 -0.613 RESID 158 (V): C 176.382 176.382 174.447 1.935 RESID 158 (V): CA 59.584 59.584 59.491 0.093 RESID 158 (V): CB 31.160 31.160 31.403 -0.243 RESID 158 (V): H 8.561 8.561 7.959 0.602 RESID 159 (P): HA 4.403 4.403 4.275 0.128 RESID 159 (P): C 176.757 176.757 177.111 -0.354 RESID 159 (P): CA 63.845 63.845 62.886 0.959 RESID 159 (P): CB 32.106 32.106 32.370 -0.264 RESID 160 (E): N 122.904 122.904 118.699 4.205 RESID 160 (E): HA 4.008 4.008 4.030 -0.022 RESID 160 (E): C 179.132 179.132 176.475 2.657 RESID 160 (E): CA 59.407 59.407 58.879 0.528 RESID 160 (E): CB 28.991 28.991 29.772 -0.781 RESID 160 (E): H 8.650 8.650 8.629 0.021 RESID 161 (I): N 119.782 119.782 115.468 4.314 RESID 161 (I): HA 4.146 4.146 4.395 -0.249 RESID 161 (I): C 176.176 176.176 175.203 0.973 RESID 161 (I): CA 62.034 62.034 60.076 1.958 RESID 161 (I): CB 37.113 37.113 40.418 -3.305 RESID 161 (I): H 8.448 8.448 7.470 0.978 RESID 162 (F): N 117.594 117.594 123.898 -6.304 RESID 162 (F): C 176.115 176.115 176.804 -0.689 RESID 162 (F): CA 61.009 61.009 60.165 0.844 RESID 162 (F): CB 38.394 38.394 39.013 -0.619 RESID 162 (F): H 8.145 8.145 8.872 -0.727 RESID 163 (K): N 116.083 116.083 118.968 -2.885 RESID 163 (K): C 178.196 178.196 176.726 1.470 RESID 163 (K): CA 58.136 58.136 58.150 -0.014 RESID 163 (K): CB 31.694 31.694 33.005 -1.311 RESID 163 (K): H 8.232 8.232 8.292 -0.060 RESID 164 (S): N 113.680 113.680 110.383 3.297 RESID 164 (S): CA 55.205 55.205 56.761 -1.556 RESID 164 (S): CB 63.265 63.265 64.659 -1.394 RESID 164 (S): H 7.708 7.708 7.533 0.175 RESID 165 (P): HA 4.580 4.580 4.480 0.100 RESID 165 (P): C 177.541 177.541 176.743 0.798 RESID 165 (P): CA 63.950 63.950 63.804 0.146 RESID 165 (P): CB 30.686 30.686 31.220 -0.534 RESID 166 (N): N 116.304 116.304 120.308 -4.004 RESID 166 (N): HA 5.029 5.029 4.426 0.603 RESID 166 (N): C 175.811 175.811 176.944 -1.133 RESID 166 (N): CA 51.962 51.962 54.450 -2.488 RESID 166 (N): CB 37.915 37.915 37.983 -0.069 RESID 166 (N): H 8.216 8.216 8.617 -0.401 RESID 167 (C): N 116.078 116.078 118.932 -2.854 RESID 167 (C): HA 4.011 4.011 4.330 -0.319 RESID 167 (C): C 175.057 175.057 176.032 -0.975 RESID 167 (C): CA 59.816 59.816 60.456 -0.640 RESID 167 (C): CB 27.446 27.446 26.557 0.889 RESID 167 (C): H 7.246 7.246 7.807 -0.561 RESID 168 (L): N 120.082 120.082 120.465 -0.383 RESID 168 (L): HA 3.880 3.880 4.219 -0.339 RESID 168 (L): C 178.541 178.541 178.196 0.345 RESID 168 (L): CA 57.734 57.734 56.921 0.813 RESID 168 (L): CB 38.825 38.825 40.211 -1.386 RESID 168 (L): H 8.451 8.451 8.284 0.167 RESID 169 (Q): N 116.700 116.700 119.488 -2.788 RESID 169 (Q): HA 4.064 4.064 4.127 -0.063 RESID 169 (Q): C 177.378 177.378 177.544 -0.166 RESID 169 (Q): CA 57.675 57.675 58.289 -0.614 RESID 169 (Q): CB 27.710 27.710 28.551 -0.841 RESID 169 (Q): H 7.665 7.665 7.603 0.062 RESID 170 (E): N 116.701 116.701 118.394 -1.693 RESID 170 (E): HA 4.214 4.214 4.205 0.009 RESID 170 (E): C 177.730 177.730 177.798 -0.068 RESID 170 (E): CA 56.899 56.899 58.505 -1.605 RESID 170 (E): H 7.405 7.405 7.881 -0.476 RESID 171 (L): N 118.021 118.021 113.023 4.998 RESID 171 (L): HA 4.209 4.209 4.870 -0.661 RESID 171 (L): C 177.005 177.005 177.256 -0.251 RESID 171 (L): CA 55.870 55.870 54.462 1.408 RESID 171 (L): CB 43.680 43.680 42.700 0.980 RESID 171 (L): H 7.823 7.823 7.520 0.303 RESID 172 (L): N 117.580 117.580 123.525 -5.945 RESID 172 (L): HA 4.571 4.571 4.323 0.248 RESID 172 (L): C 176.411 176.411 175.663 0.748 RESID 172 (L): CA 53.972 53.972 55.171 -1.199 RESID 172 (L): CB 40.483 40.483 40.460 0.023 RESID 172 (L): H 7.306 7.306 7.532 -0.226 RESID 173 (H): N 123.310 123.310 121.962 1.348 RESID 173 (H): C 179.022 179.022 173.052 5.970 RESID 173 (H): CA 56.693 56.693 54.771 1.922 RESID 173 (H): CB 29.371 29.371 30.888 -1.517 RESID 173 (H): H 8.028 8.028 7.848 0.180 N HA C CA CB H RESID 13 (M): -0.420 ----- 0.439 -0.869 0.311 -0.126 RESID 14 (Q): 0.249 0.131 1.106 -0.709 -0.595 0.615 RESID 15 (E): 0.077 ----- 0.163 0.835 -1.368 0.144 RESID 16 (G): -2.972 ----- -1.834 -1.137 ----- -0.286 RESID 17 (L): 3.903 ----- -0.334 -2.991 2.002 0.477 RESID 18 (S): 10.779 ----- ----- -3.686 1.376 3.787 RESID 19 (P): ----- ----- -0.813 ----- ----- ----- RESID 20 (N): 4.140 ----- ----- ----- ----- -0.453 RESID 25 (A): ----- ----- ----- ----- -0.493 ----- RESID 26 (K): 0.055 ----- ----- -3.030 ----- -1.146 RESID 31 (Y): ----- 0.973 -0.688 2.961 ----- ----- RESID 32 (T): -5.189 0.374 -3.915 -8.843 0.382 0.245 RESID 33 (R): 8.928 ----- 0.944 -1.346 -2.305 0.992 RESID 34 (Y): 1.431 ----- ----- -3.391 ----- 0.953 RESID 35 (P): ----- ----- 0.754 ----- ----- ----- RESID 36 (S): -3.512 ----- 2.384 3.984 ----- -0.528 RESID 37 (S): 0.794 ----- 0.877 -0.490 5.618 -0.408 RESID 38 (N): -4.194 -0.151 0.291 -0.073 -0.733 0.674 RESID 39 (M): 3.042 0.607 0.733 0.485 -0.507 0.477 RESID 40 (L): -3.879 -0.432 0.039 -0.506 -1.583 -0.281 RESID 41 (K): -0.567 -0.406 0.241 -0.075 -1.355 -0.273 RESID 42 (T): -0.785 -0.065 -0.800 -0.234 -0.923 -0.364 RESID 43 (Y): -1.864 -0.231 -2.411 3.242 -0.230 0.351 RESID 44 (F): 2.383 0.125 -0.582 -1.568 -1.361 0.012 RESID 45 (S): -4.459 -0.203 0.359 2.901 -1.119 -0.534 RESID 46 (D): 0.911 0.074 -0.157 -0.718 -1.837 1.527 RESID 47 (V): 0.690 0.181 -0.721 -0.164 0.199 0.668 RESID 48 (K): -1.900 0.239 -0.690 -2.267 -2.568 -0.302 RESID 49 (F): 11.211 -0.499 1.091 3.189 2.559 0.963 RESID 50 (N): -3.401 ----- 0.550 0.589 ----- -0.809 RESID 51 (R): 0.539 ----- ----- 0.440 ----- -1.202 RESID 52 (C): 0.920 -0.049 1.012 -0.995 ----- -0.374 RESID 53 (I): 5.022 0.003 0.225 -0.475 0.169 -0.057 RESID 54 (T): ----- ----- -0.505 0.555 ----- ----- RESID 55 (S): -3.788 ----- ----- ----- ----- -0.098 RESID 56 (Q): ----- ----- 1.953 ----- ----- ----- RESID 57 (L): -3.716 1.762 0.760 -1.886 -4.351 0.780 RESID 58 (I): 3.807 1.099 -0.525 -2.638 -6.928 0.109 RESID 59 (K): 0.803 ----- -1.634 -1.157 7.642 -0.435 RESID 60 (W): -2.060 -0.386 -0.647 0.898 3.481 -0.507 RESID 61 (F): 1.724 -0.184 ----- 0.627 ----- -0.584 RESID 62 (S): 6.036 ----- 0.983 -5.495 ----- 0.384 RESID 63 (N): -6.267 ----- -0.593 4.480 ----- 0.038 RESID 64 (F): -6.797 ----- ----- -4.787 ----- -1.191 RESID 65 (R): -4.696 ----- ----- -0.209 ----- -0.537 RESID 66 (E): 2.724 0.533 -4.368 -0.026 ----- -0.750 RESID 67 (F): -9.262 ----- -1.696 -0.263 ----- -1.163 RESID 68 (Y): -0.322 ----- -1.367 -0.125 ----- -1.696 RESID 69 (Y): -4.807 0.038 2.965 -0.584 ----- 0.822 RESID 70 (I): 6.269 0.411 1.566 1.211 -0.879 0.463 RESID 71 (Q): -1.296 0.299 0.098 -0.361 ----- -0.131 RESID 72 (M): -0.329 -0.106 -1.093 0.783 ----- -0.176 RESID 73 (E): -2.709 -0.150 -1.024 0.832 ----- -0.421 RESID 74 (K): -1.235 -0.040 0.887 1.042 ----- 0.434 RESID 75 (Y): -0.769 -0.124 0.541 3.519 ----- 0.573 RESID 76 (A): 4.606 0.135 -0.451 1.022 0.207 0.218 RESID 77 (R): -3.716 0.027 0.730 0.843 ----- 0.492 RESID 78 (Q): 2.790 -0.237 -1.154 0.662 -0.448 0.108 RESID 79 (A): -3.182 0.280 0.415 -0.324 -1.358 -0.241 RESID 80 (I): 0.219 0.190 3.079 0.710 -0.533 -0.217 RESID 81 (N): 3.306 -0.032 -0.400 -0.049 -1.053 0.051 RESID 82 (D): 2.060 0.032 -0.468 0.302 -1.509 0.366 RESID 83 (G): 0.375 ----- -0.798 -0.102 ----- -0.107 RESID 84 (V): 2.423 0.160 0.407 -0.875 -1.400 0.392 RESID 85 (T): 6.008 0.827 1.821 -2.572 1.388 1.154 RESID 86 (S): 1.235 0.798 -0.723 -1.102 0.238 0.031 RESID 87 (T): -0.787 -0.039 0.541 -0.049 -0.984 0.196 RESID 88 (E): -2.189 -0.275 0.242 -0.179 -1.349 -0.080 RESID 89 (E): -3.157 0.024 -1.474 -2.187 -0.638 -0.303 RESID 90 (L): 5.949 -0.156 -1.466 -1.786 -1.639 0.173 RESID 91 (S): 2.265 0.073 0.128 -2.332 2.087 0.323 RESID 92 (I): -1.809 0.096 -0.259 0.639 -4.874 0.976 RESID 93 (T): -1.533 0.034 0.792 -5.347 2.190 -1.416 RESID 94 (R): -6.089 -0.565 0.663 0.593 -1.595 0.153 RESID 95 (D): -1.797 1.095 0.839 -2.160 1.631 0.413 RESID 96 (C): -0.519 ----- -1.241 -3.085 0.020 -0.033 RESID 97 (E): 2.104 ----- 0.382 0.844 0.168 0.379 RESID 98 (L): 0.123 -0.489 -0.629 -0.309 -1.906 0.905 RESID 99 (Y): 0.441 ----- -1.675 1.477 1.312 -0.384 RESID 100 (R): -0.615 ----- -0.104 0.166 -0.865 -0.087 RESID 101 (A): -1.624 0.130 1.674 -0.084 -1.200 0.311 RESID 102 (L): -3.207 -0.092 -1.244 -0.606 0.255 -0.589 RESID 103 (N): 0.694 ----- -0.415 0.952 0.021 0.951 RESID 104 (M): -5.207 ----- ----- -1.225 -0.799 0.231 RESID 105 (H): 0.454 -0.596 0.234 1.319 ----- -0.966 RESID 106 (Y): -2.428 ----- -0.810 -0.796 -1.093 -0.806 RESID 107 (N): 1.986 -0.588 0.083 -2.249 -0.147 0.091 RESID 108 (K): -2.616 -0.052 0.900 0.829 -1.084 -0.828 RESID 109 (A): -0.818 0.164 -0.210 -1.518 0.224 0.329 RESID 110 (N): 0.041 0.140 -1.337 -2.971 0.540 -0.199 RESID 111 (D): -6.033 0.122 -1.915 -3.120 -1.962 0.186 RESID 112 (F): 1.992 0.291 -1.794 -2.121 ----- -0.393 RESID 113 (E): 1.218 -0.347 -2.285 -0.798 ----- -1.136 RESID 114 (V): 13.574 -0.154 ----- -0.059 2.334 0.772 RESID 115 (P): ----- -0.049 -0.890 -0.739 -1.718 ----- RESID 116 (E): 2.010 ----- 0.212 -1.193 -0.925 -0.139 RESID 117 (R): -1.304 ----- -0.898 -2.073 -1.095 0.294 RESID 118 (F): -1.324 0.512 -0.567 0.396 -0.761 -0.630 RESID 119 (L): 0.678 -0.501 -0.696 3.602 -0.788 -0.341 RESID 120 (E): -3.719 ----- 0.952 0.138 -0.302 -0.800 RESID 121 (V): 0.425 -0.148 1.196 0.101 -0.688 0.361 RESID 122 (A): 5.823 0.073 -1.191 -0.813 -1.738 0.751 RESID 123 (Q): 0.093 ----- -0.639 1.566 ----- 0.420 RESID 124 (I): 2.397 -0.241 0.378 1.055 ----- -0.023 RESID 125 (T): -1.349 ----- -0.845 0.994 ----- 0.163 RESID 126 (L): 3.237 -0.567 0.467 1.491 -0.446 0.512 RESID 127 (R): -3.890 -0.421 -0.384 0.713 -2.097 -0.167 RESID 128 (E): 0.583 0.140 1.928 1.097 ----- 0.409 RESID 129 (F): -1.038 -0.145 -0.380 1.996 ----- 0.352 RESID 130 (F): -0.381 -0.211 -1.299 1.529 ----- -0.132 RESID 131 (N): -2.408 0.681 1.263 -1.246 ----- 1.265 RESID 132 (A): -1.993 -0.046 -1.330 -0.197 -0.129 -0.026 RESID 133 (I): -1.771 -0.695 2.212 1.004 0.607 0.012 RESID 134 (I): 2.425 0.069 0.074 -0.702 -2.563 0.425 RESID 135 (A): -0.586 0.183 -0.282 -1.551 -0.788 -1.077 RESID 136 (G): 3.072 ----- 0.501 0.604 ----- 0.043 RESID 137 (K): -3.555 -0.224 -0.045 0.561 -0.929 -0.032 RESID 138 (D): -2.351 -0.313 -1.967 -1.823 -3.779 0.614 RESID 139 (V): 3.974 -0.370 -0.212 1.363 -1.762 -0.537 RESID 140 (D): 0.267 ----- -0.608 -0.798 -0.650 0.081 RESID 141 (P): ----- 0.218 0.520 -0.490 -0.825 ----- RESID 142 (S): 0.267 0.182 0.222 -2.145 -0.025 0.607 RESID 143 (W): 1.583 -0.037 0.190 -0.072 -1.590 0.474 RESID 144 (K): 0.243 -0.440 -0.749 0.604 -1.578 0.041 RESID 145 (K): -2.916 -0.403 0.628 0.194 -1.510 -0.397 RESID 146 (A): -4.718 -0.116 0.505 -0.655 -0.472 -0.697 RESID 147 (I): -1.211 0.211 1.192 -0.492 -0.554 -0.986 RESID 148 (Y): 3.802 0.288 -0.071 -1.041 -1.852 0.191 RESID 149 (K): -6.395 ----- -0.779 -0.118 -0.678 -0.437 RESID 150 (V): 2.344 0.025 0.379 -0.722 -2.211 -0.439 RESID 151 (I): 2.789 ----- 3.516 -1.966 -4.072 -0.014 RESID 152 (C): -1.380 -0.421 -0.425 2.963 9.326 0.600 RESID 153 (K): -1.345 ----- -0.005 -0.450 -1.208 -1.029 RESID 154 (L): -1.624 0.378 0.602 -1.177 -0.360 0.236 RESID 155 (D): 1.083 ----- 1.022 0.537 -0.447 0.147 RESID 156 (S): -2.668 0.238 -0.649 0.169 -0.750 0.649 RESID 157 (E): -2.661 -0.522 -0.526 1.294 -0.630 -0.080 RESID 158 (V): 4.056 -0.613 1.935 0.093 -0.243 0.602 RESID 159 (P): ----- 0.128 -0.354 0.959 -0.264 ----- RESID 160 (E): 4.205 -0.022 2.657 0.528 -0.781 0.021 RESID 161 (I): 4.314 -0.249 0.973 1.958 -3.305 0.978 RESID 162 (F): -6.304 ----- -0.689 0.844 -0.619 -0.727 RESID 163 (K): -2.885 ----- 1.470 -0.014 -1.311 -0.060 RESID 164 (S): 3.297 ----- ----- -1.556 -1.394 0.175 RESID 165 (P): ----- 0.100 0.798 0.146 -0.534 ----- RESID 166 (N): -4.004 0.603 -1.133 -2.488 -0.069 -0.401 RESID 167 (C): -2.854 -0.319 -0.975 -0.640 0.889 -0.561 RESID 168 (L): -0.383 -0.339 0.345 0.813 -1.386 0.167 RESID 169 (Q): -2.788 -0.063 -0.166 -0.614 -0.841 0.062 RESID 170 (E): -1.693 0.009 -0.068 -1.605 ----- -0.476 RESID 171 (L): 4.998 -0.661 -0.251 1.408 0.980 0.303 RESID 172 (L): -5.945 0.248 0.748 -1.199 0.023 -0.226 RESID 173 (H): 1.348 ----- 5.970 1.922 -1.517 0.180 DATA CS_STAT_INFO N RMS: 3.624 ppm Count: 144 Average Difference: 0.144 +/- 3.633 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 104 Average Difference: -0.009 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.291 ppm Count: 141 Average Difference: 0.000 +/- 1.296 ppm DATA CS_STAT_INFO CA RMS: 1.836 ppm Count: 148 Average Difference: 0.282 +/- 1.820 ppm DATA CS_STAT_INFO CB RMS: 2.060 ppm Count: 112 Average Difference: 0.552 +/- 1.994 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 144 Average Difference: -0.019 +/- 0.660 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 131.213 -6.046 RESID 12 (A): C 177.566 177.566 177.208 0.358 RESID 12 (A): CA 52.067 52.067 51.126 0.941 RESID 12 (A): CB 18.456 18.456 18.737 -0.281 RESID 12 (A): H 8.311 8.311 8.615 -0.304 RESID 13 (M): N 119.278 119.278 120.227 -0.949 RESID 13 (M): C 176.325 176.325 176.662 -0.337 RESID 13 (M): CA 54.992 54.992 56.447 -1.455 RESID 13 (M): CB 32.308 32.308 32.093 0.215 RESID 13 (M): H 8.269 8.269 8.418 -0.149 RESID 14 (Q): N 120.869 120.869 120.846 0.023 RESID 14 (Q): HA 4.399 4.399 4.498 -0.099 RESID 14 (Q): C 175.644 175.644 175.021 0.623 RESID 14 (Q): CA 55.139 55.139 55.143 -0.004 RESID 14 (Q): CB 29.051 29.051 27.471 1.581 RESID 14 (Q): H 8.501 8.501 8.338 0.163 RESID 15 (E): N 122.042 122.042 118.986 3.056 RESID 15 (E): C 176.242 176.242 176.927 -0.685 RESID 15 (E): CA 56.064 56.064 56.137 -0.073 RESID 15 (E): CB 29.302 29.302 28.434 0.868 RESID 15 (E): H 8.547 8.547 7.468 1.079 RESID 16 (G): N 108.821 108.821 110.952 -2.131 RESID 16 (G): C 172.949 172.949 174.314 -1.365 RESID 16 (G): CA 44.227 44.227 45.397 -1.170 RESID 16 (G): H 8.100 8.100 7.940 0.160 RESID 17 (L): N 120.315 120.315 118.829 1.486 RESID 17 (L): C 177.334 177.334 176.538 0.796 RESID 17 (L): CA 53.544 53.544 54.219 -0.675 RESID 17 (L): CB 42.140 42.140 42.897 -0.757 RESID 17 (L): H 8.222 8.222 7.524 0.698 RESID 18 (S): N 126.547 126.547 117.338 9.209 RESID 18 (S): CA 56.851 56.851 57.038 -0.187 RESID 18 (S): CB 64.636 64.636 63.376 1.260 RESID 18 (S): H 11.627 11.627 8.510 3.117 RESID 19 (P): C 175.118 175.118 178.692 -3.574 RESID 20 (N): N 121.372 121.372 115.821 5.551 RESID 20 (N): H 8.172 8.172 8.864 -0.692 RESID 25 (A): CB 18.020 18.020 17.716 0.304 RESID 26 (K): N 118.490 118.490 119.238 -0.748 RESID 26 (K): CA 56.146 56.146 59.207 -3.061 RESID 26 (K): H 6.794 6.794 7.417 -0.623 RESID 31 (Y): HA 4.398 4.398 4.176 0.222 RESID 31 (Y): C 173.714 173.714 176.580 -2.866 RESID 31 (Y): CA 59.757 59.757 59.195 0.562 RESID 32 (T): N 111.928 111.928 113.908 -1.980 RESID 32 (T): HA 4.209 4.209 4.724 -0.515 RESID 32 (T): C 171.061 171.061 174.096 -3.035 RESID 32 (T): CA 56.905 56.905 61.737 -4.832 RESID 32 (T): CB 69.707 69.707 68.849 0.858 RESID 32 (T): H 8.237 8.237 7.682 0.555 RESID 33 (R): N 124.856 124.856 128.101 -3.245 RESID 33 (R): C 176.451 176.451 174.684 1.767 RESID 33 (R): CA 55.627 55.627 55.860 -0.233 RESID 33 (R): CB 29.861 29.861 31.053 -1.192 RESID 33 (R): H 9.159 9.159 8.861 0.298 RESID 34 (Y): N 117.908 117.908 120.325 -2.417 RESID 34 (Y): CA 55.320 55.320 58.994 -3.674 RESID 34 (Y): H 8.995 8.995 7.665 1.330 RESID 35 (P): C 177.280 177.280 176.667 0.613 RESID 36 (S): N 116.410 116.410 116.899 -0.489 RESID 36 (S): C 178.938 178.938 175.738 3.200 RESID 36 (S): CA 64.815 64.815 62.023 2.792 RESID 36 (S): H 8.106 8.106 8.033 0.073 RESID 37 (S): N 117.488 117.488 117.658 -0.170 RESID 37 (S): C 177.698 177.698 176.293 1.405 RESID 37 (S): CA 61.357 61.357 61.663 -0.305 RESID 37 (S): CB 68.118 68.118 62.389 5.729 RESID 37 (S): H 8.169 8.169 8.360 -0.191 RESID 38 (N): N 115.638 115.638 120.527 -4.889 RESID 38 (N): HA 4.259 4.259 4.356 -0.097 RESID 38 (N): C 177.868 177.868 177.493 0.375 RESID 38 (N): CA 55.907 55.907 55.860 0.047 RESID 38 (N): CB 37.230 37.230 38.105 -0.875 RESID 38 (N): H 8.284 8.284 7.689 0.595 RESID 39 (M): N 121.352 121.352 120.027 1.325 RESID 39 (M): HA 4.170 4.170 3.526 0.644 RESID 39 (M): C 179.068 179.068 178.053 1.015 RESID 39 (M): CA 58.751 58.751 57.666 1.085 RESID 39 (M): CB 31.850 31.850 31.599 0.251 RESID 39 (M): H 7.857 7.857 8.042 -0.185 RESID 40 (L): N 118.936 118.936 120.211 -1.275 RESID 40 (L): HA 4.139 4.139 4.302 -0.163 RESID 40 (L): C 178.700 178.700 178.965 -0.265 RESID 40 (L): CA 58.455 58.455 58.465 -0.010 RESID 40 (L): CB 40.304 40.304 41.325 -1.021 RESID 40 (L): H 8.167 8.167 7.755 0.412 RESID 41 (K): N 116.791 116.791 118.597 -1.806 RESID 41 (K): HA 3.475 3.475 4.256 -0.781 RESID 41 (K): C 178.793 178.793 179.039 -0.246 RESID 41 (K): CA 59.161 59.161 59.185 -0.024 RESID 41 (K): CB 30.992 30.992 31.915 -0.922 RESID 41 (K): H 7.632 7.632 8.010 -0.378 RESID 42 (T): N 112.819 112.819 115.321 -2.502 RESID 42 (T): HA 4.230 4.230 4.321 -0.091 RESID 42 (T): C 176.142 176.142 177.016 -0.874 RESID 42 (T): CA 65.107 65.107 66.405 -1.298 RESID 42 (T): CB 68.306 68.306 69.218 -0.912 RESID 42 (T): H 7.469 7.469 8.126 -0.657 RESID 43 (Y): N 118.565 118.565 119.454 -0.889 RESID 43 (Y): HA 4.204 4.204 4.356 -0.152 RESID 43 (Y): C 174.240 174.240 176.381 -2.141 RESID 43 (Y): CA 60.886 60.886 58.353 2.533 RESID 43 (Y): CB 38.165 38.165 38.586 -0.421 RESID 43 (Y): H 7.978 7.978 8.165 -0.187 RESID 44 (F): N 120.980 120.980 118.274 2.706 RESID 44 (F): HA 4.920 4.920 5.176 -0.256 RESID 44 (F): C 176.436 176.436 176.120 0.316 RESID 44 (F): CA 56.672 56.672 55.334 1.338 RESID 44 (F): CB 36.570 36.570 38.002 -1.432 RESID 44 (F): H 7.955 7.955 7.929 0.026 RESID 45 (S): N 113.407 113.407 116.590 -3.183 RESID 45 (S): HA 4.373 4.373 4.391 -0.018 RESID 45 (S): C 174.424 174.424 175.478 -1.054 RESID 45 (S): CA 61.037 61.037 60.473 0.564 RESID 45 (S): CB 62.711 62.711 63.197 -0.486 RESID 45 (S): H 7.932 7.932 8.332 -0.400 RESID 46 (D): N 118.099 118.099 118.385 -0.286 RESID 46 (D): HA 4.572 4.572 4.519 0.053 RESID 46 (D): C 174.866 174.866 175.982 -1.116 RESID 46 (D): CA 53.602 53.602 54.468 -0.866 RESID 46 (D): CB 38.992 38.992 40.910 -1.918 RESID 46 (D): H 9.889 9.889 8.695 1.194 RESID 47 (V): N 121.496 121.496 121.670 -0.174 RESID 47 (V): HA 4.058 4.058 3.865 0.193 RESID 47 (V): C 174.676 174.676 175.031 -0.355 RESID 47 (V): CA 61.006 61.006 61.622 -0.616 RESID 47 (V): CB 32.110 32.110 31.692 0.418 RESID 47 (V): H 7.781 7.781 7.209 0.572 RESID 48 (K): N 126.100 126.100 127.414 -1.314 RESID 48 (K): HA 4.402 4.402 4.010 0.392 RESID 48 (K): C 175.564 175.564 175.804 -0.240 RESID 48 (K): CA 54.874 54.874 57.167 -2.293 RESID 48 (K): CB 30.189 30.189 32.776 -2.587 RESID 48 (K): H 8.245 8.245 8.434 -0.189 RESID 49 (F): N 125.341 125.341 112.929 12.412 RESID 49 (F): HA 3.813 3.813 4.363 -0.550 RESID 49 (F): C 175.708 175.708 174.533 1.175 RESID 49 (F): CA 60.861 60.861 57.803 3.058 RESID 49 (F): CB 38.616 38.616 37.850 0.766 RESID 49 (F): H 8.626 8.626 7.341 1.285 RESID 50 (N): N 115.408 115.408 121.025 -5.617 RESID 50 (N): C 176.072 176.072 175.096 0.976 RESID 50 (N): CA 51.730 51.730 52.084 -0.354 RESID 50 (N): H 7.030 7.030 8.614 -1.584 RESID 51 (R): N 122.706 122.706 122.009 0.697 RESID 51 (R): CA 59.534 59.534 59.285 0.249 RESID 51 (R): H 7.790 7.790 8.883 -1.093 RESID 52 (C): N 117.340 117.340 116.091 1.249 RESID 52 (C): HA 4.108 4.108 4.091 0.017 RESID 52 (C): C 178.200 178.200 176.958 1.242 RESID 52 (C): CA 61.143 61.143 63.249 -2.106 RESID 52 (C): H 7.681 7.681 7.936 -0.255 RESID 53 (I): N 122.321 122.321 117.231 5.090 RESID 53 (I): HA 3.588 3.588 3.804 -0.216 RESID 53 (I): C 177.492 177.492 177.396 0.096 RESID 53 (I): CA 64.109 64.109 64.307 -0.198 RESID 53 (I): CB 37.603 37.603 37.358 0.244 RESID 53 (I): H 8.035 8.035 7.607 0.428 RESID 54 (T): C 175.903 175.903 176.850 -0.947 RESID 54 (T): CA 67.308 67.308 66.792 0.516 RESID 55 (S): N 113.819 113.819 118.284 -4.465 RESID 55 (S): H 7.844 7.844 8.191 -0.347 RESID 56 (Q): C 179.792 179.792 177.541 2.251 RESID 57 (L): N 116.701 116.701 120.498 -3.797 RESID 57 (L): HA 4.519 4.519 2.994 1.525 RESID 57 (L): C 178.775 178.775 178.853 -0.078 RESID 57 (L): CA 55.232 55.232 57.570 -2.338 RESID 57 (L): CB 37.131 37.131 41.973 -4.842 RESID 57 (L): H 8.267 8.267 7.551 0.716 RESID 58 (I): N 122.522 122.522 117.822 4.700 RESID 58 (I): HA 4.640 4.640 3.825 0.815 RESID 58 (I): C 177.380 177.380 177.757 -0.377 RESID 58 (I): CA 62.163 62.163 64.881 -2.718 RESID 58 (I): CB 30.657 30.657 37.486 -6.829 RESID 58 (I): H 8.111 8.111 8.274 -0.163 RESID 59 (K): N 121.002 121.002 121.756 -0.754 RESID 59 (K): C 177.600 177.600 179.091 -1.491 RESID 59 (K): CA 57.570 57.570 60.083 -2.513 RESID 59 (K): CB 39.101 39.101 32.287 6.814 RESID 59 (K): H 7.432 7.432 7.735 -0.303 RESID 60 (W): N 118.679 118.679 119.099 -0.420 RESID 60 (W): HA 3.739 3.739 4.557 -0.818 RESID 60 (W): C 178.246 178.246 179.211 -0.965 RESID 60 (W): CA 59.818 59.818 59.022 0.796 RESID 60 (W): CB 31.851 31.851 28.616 3.235 RESID 60 (W): H 7.565 7.565 7.985 -0.420 RESID 61 (F): N 118.005 118.005 117.986 0.019 RESID 61 (F): HA 3.882 3.882 3.362 0.520 RESID 61 (F): CA 60.054 60.054 62.509 -2.455 RESID 61 (F): H 7.819 7.819 8.679 -0.860 RESID 62 (S): N 121.144 121.144 113.588 7.556 RESID 62 (S): C 177.840 177.840 176.845 0.995 RESID 62 (S): CA 55.892 55.892 60.438 -4.546 RESID 62 (S): H 8.878 8.878 8.292 0.586 RESID 63 (N): N 115.303 115.303 121.798 -6.495 RESID 63 (N): C 177.222 177.222 177.244 -0.022 RESID 63 (N): CA 60.467 60.467 56.642 3.825 RESID 63 (N): H 8.001 8.001 8.335 -0.334 RESID 64 (F): N 112.571 112.571 121.088 -8.517 RESID 64 (F): CA 56.453 56.453 61.717 -5.264 RESID 64 (F): H 7.082 7.082 8.552 -1.470 RESID 65 (R): N 116.695 116.695 119.851 -3.156 RESID 65 (R): CA 59.590 59.590 60.182 -0.592 RESID 65 (R): H 8.091 8.091 8.562 -0.471 RESID 66 (E): N 121.653 121.653 118.727 2.926 RESID 66 (E): HA 4.739 4.739 4.351 0.388 RESID 66 (E): C 174.621 174.621 179.261 -4.640 RESID 66 (E): CA 59.583 59.583 58.208 1.375 RESID 66 (E): H 7.597 7.597 8.095 -0.498 RESID 67 (F): N 111.578 111.578 121.316 -9.738 RESID 67 (F): C 176.164 176.164 177.701 -1.537 RESID 67 (F): CA 61.156 61.156 60.841 0.315 RESID 67 (F): H 7.067 7.067 8.338 -1.271 RESID 68 (Y): N 119.370 119.370 121.450 -2.080 RESID 68 (Y): C 176.844 176.844 177.928 -1.084 RESID 68 (Y): CA 61.758 61.758 61.660 0.098 RESID 68 (Y): H 7.442 7.442 8.482 -1.040 RESID 69 (Y): N 116.047 116.047 120.032 -3.985 RESID 69 (Y): HA 4.086 4.086 4.128 -0.042 RESID 69 (Y): C 180.328 180.328 177.256 3.072 RESID 69 (Y): CA 61.528 61.528 61.996 -0.468 RESID 69 (Y): H 9.127 9.127 8.806 0.321 RESID 70 (I): N 124.738 124.738 118.802 5.936 RESID 70 (I): HA 3.828 3.828 3.470 0.358 RESID 70 (I): C 179.585 179.585 177.778 1.807 RESID 70 (I): CA 65.787 65.787 63.539 2.248 RESID 70 (I): CB 36.435 36.435 37.862 -1.427 RESID 70 (I): H 8.631 8.631 7.971 0.660 RESID 71 (Q): N 117.940 117.940 118.888 -0.948 RESID 71 (Q): HA 3.826 3.826 3.498 0.328 RESID 71 (Q): C 178.192 178.192 178.041 0.151 RESID 71 (Q): CA 57.779 57.779 58.243 -0.465 RESID 71 (Q): H 7.738 7.738 7.987 -0.249 RESID 72 (M): N 117.353 117.353 118.398 -1.045 RESID 72 (M): HA 4.112 4.112 3.991 0.121 RESID 72 (M): C 177.203 177.203 178.280 -1.077 RESID 72 (M): CA 57.272 57.272 57.919 -0.647 RESID 72 (M): H 7.844 7.844 7.777 0.067 RESID 73 (E): N 117.858 117.858 119.026 -1.168 RESID 73 (E): HA 3.572 3.572 3.154 0.418 RESID 73 (E): C 177.344 177.344 178.529 -1.185 RESID 73 (E): CA 60.324 60.324 59.375 0.949 RESID 73 (E): H 7.503 7.503 7.646 -0.143 RESID 74 (K): N 118.716 118.716 118.279 0.437 RESID 74 (K): HA 3.867 3.867 4.081 -0.214 RESID 74 (K): C 180.077 180.077 179.734 0.343 RESID 74 (K): CA 59.754 59.754 57.406 2.348 RESID 74 (K): H 7.912 7.912 7.470 0.442 RESID 75 (Y): N 117.309 117.309 120.240 -2.931 RESID 75 (Y): HA 4.085 4.085 4.282 -0.197 RESID 75 (Y): C 178.874 178.874 178.155 0.719 RESID 75 (Y): CA 63.306 63.306 58.968 4.338 RESID 75 (Y): H 8.421 8.421 8.120 0.301 RESID 76 (A): N 125.392 125.392 121.522 3.870 RESID 76 (A): HA 4.221 4.221 4.165 0.056 RESID 76 (A): C 178.850 178.850 179.681 -0.831 RESID 76 (A): CA 56.280 56.280 55.361 0.919 RESID 76 (A): CB 18.687 18.687 18.283 0.404 RESID 76 (A): H 8.553 8.553 8.324 0.229 RESID 77 (R): N 115.067 115.067 118.476 -3.409 RESID 77 (R): HA 3.935 3.935 3.931 0.004 RESID 77 (R): C 179.341 179.341 178.145 1.196 RESID 77 (R): CA 60.499 60.499 59.429 1.070 RESID 77 (R): H 8.471 8.471 8.226 0.245 RESID 78 (Q): N 120.107 120.107 119.505 0.602 RESID 78 (Q): HA 3.921 3.921 4.109 -0.188 RESID 78 (Q): C 177.289 177.289 178.130 -0.841 RESID 78 (Q): CA 58.619 58.619 58.874 -0.255 RESID 78 (Q): CB 27.752 27.752 28.615 -0.863 RESID 78 (Q): H 8.142 8.142 7.995 0.147 RESID 79 (A): N 120.809 120.809 122.944 -2.135 RESID 79 (A): HA 4.308 4.308 4.106 0.202 RESID 79 (A): C 179.924 179.924 180.208 -0.284 RESID 79 (A): CA 54.970 54.970 55.303 -0.333 RESID 79 (A): CB 17.064 17.064 18.514 -1.450 RESID 79 (A): H 7.811 7.811 7.991 -0.180 RESID 80 (I): N 118.524 118.524 119.120 -0.596 RESID 80 (I): HA 3.894 3.894 3.643 0.251 RESID 80 (I): C 181.268 181.268 178.260 3.008 RESID 80 (I): CA 64.841 64.841 63.672 1.169 RESID 80 (I): CB 37.125 37.125 36.471 0.654 RESID 80 (I): H 7.837 7.837 8.138 -0.301 RESID 81 (N): N 121.233 121.233 117.964 3.269 RESID 81 (N): HA 4.398 4.398 4.449 -0.051 RESID 81 (N): C 176.546 176.546 177.098 -0.552 RESID 81 (N): CA 55.892 55.892 55.785 0.107 RESID 81 (N): CB 37.603 37.603 38.819 -1.216 RESID 81 (N): H 8.262 8.262 8.174 0.088 RESID 82 (D): N 119.240 119.240 117.481 1.759 RESID 82 (D): HA 4.666 4.666 4.645 0.021 RESID 82 (D): C 176.767 176.767 177.181 -0.414 RESID 82 (D): CA 54.771 54.771 54.524 0.247 RESID 82 (D): CB 40.121 40.121 41.631 -1.510 RESID 82 (D): H 8.316 8.316 8.106 0.210 RESID 83 (G): N 106.913 106.913 105.826 1.087 RESID 83 (G): C 174.601 174.601 175.284 -0.683 RESID 83 (G): CA 45.214 45.214 45.456 -0.242 RESID 83 (G): H 7.810 7.810 8.025 -0.215 RESID 84 (V): N 122.981 122.981 121.129 1.852 RESID 84 (V): HA 3.850 3.850 3.879 -0.029 RESID 84 (V): C 177.265 177.265 177.511 -0.246 RESID 84 (V): CA 64.270 64.270 65.353 -1.083 RESID 84 (V): CB 30.471 30.471 32.011 -1.540 RESID 84 (V): H 8.157 8.157 7.896 0.261 RESID 85 (T): N 115.232 115.232 108.142 7.090 RESID 85 (T): HA 4.716 4.716 4.238 0.478 RESID 85 (T): C 174.489 174.489 173.703 0.786 RESID 85 (T): CA 61.618 61.618 64.257 -2.639 RESID 85 (T): CB 70.081 70.081 68.319 1.762 RESID 85 (T): H 8.890 8.890 7.854 1.036 RESID 86 (S): N 117.009 117.009 115.747 1.262 RESID 86 (S): HA 5.046 5.046 4.466 0.580 RESID 86 (S): C 174.473 174.473 175.147 -0.674 RESID 86 (S): CA 55.922 55.922 56.253 -0.331 RESID 86 (S): CB 64.385 64.385 64.642 -0.257 RESID 86 (S): H 7.704 7.704 7.816 -0.112 RESID 87 (T): N 118.634 118.634 118.717 -0.083 RESID 87 (T): HA 4.065 4.065 4.125 -0.060 RESID 87 (T): C 176.047 176.047 175.604 0.443 RESID 87 (T): CA 64.983 64.983 63.952 1.031 RESID 87 (T): CB 68.045 68.045 68.770 -0.725 RESID 87 (T): H 8.711 8.711 8.597 0.114 RESID 88 (E): N 117.889 117.889 119.902 -2.013 RESID 88 (E): HA 3.881 3.881 4.100 -0.219 RESID 88 (E): C 177.146 177.146 177.667 -0.521 RESID 88 (E): CA 57.814 57.814 58.540 -0.726 RESID 88 (E): CB 28.050 28.050 28.805 -0.755 RESID 88 (E): H 8.152 8.152 8.141 0.011 RESID 89 (E): N 115.617 115.617 117.679 -2.062 RESID 89 (E): HA 4.149 4.149 4.326 -0.177 RESID 89 (E): C 176.192 176.192 176.910 -0.718 RESID 89 (E): CA 56.133 56.133 56.764 -0.631 RESID 89 (E): CB 29.415 29.415 30.501 -1.086 RESID 89 (E): H 7.311 7.311 7.877 -0.566 RESID 90 (L): N 120.870 120.870 119.075 1.795 RESID 90 (L): HA 4.439 4.439 4.211 0.228 RESID 90 (L): C 175.267 175.267 177.326 -2.059 RESID 90 (L): CA 53.504 53.504 56.096 -2.592 RESID 90 (L): CB 40.479 40.479 43.302 -2.823 RESID 90 (L): H 7.311 7.311 7.426 -0.115 RESID 91 (S): N 118.376 118.376 112.400 5.976 RESID 91 (S): HA 4.747 4.747 4.559 0.188 RESID 91 (S): C 173.332 173.332 172.751 0.581 RESID 91 (S): CA 56.314 56.314 58.674 -2.360 RESID 91 (S): CB 64.615 64.615 63.884 0.731 RESID 91 (S): H 8.221 8.221 7.555 0.666 RESID 92 (I): N 122.247 122.247 120.446 1.801 RESID 92 (I): HA 4.537 4.537 4.377 0.160 RESID 92 (I): C 174.059 174.059 175.501 -1.442 RESID 92 (I): CA 59.881 59.881 59.195 0.686 RESID 92 (I): CB 37.820 37.820 42.310 -4.490 RESID 92 (I): H 8.570 8.570 7.820 0.750 RESID 93 (T): N 116.069 116.069 120.859 -4.790 RESID 93 (T): HA 4.580 4.580 4.350 0.230 RESID 93 (T): C 175.049 175.049 174.588 0.461 RESID 93 (T): CA 58.988 58.988 64.710 -5.722 RESID 93 (T): CB 71.362 71.362 67.869 3.493 RESID 93 (T): H 7.224 7.224 8.799 -1.575 RESID 94 (R): N 116.595 116.595 125.449 -8.854 RESID 94 (R): HA 3.077 3.077 4.465 -1.388 RESID 94 (R): C 175.076 175.076 175.283 -0.207 RESID 94 (R): CA 57.119 57.119 54.544 2.575 RESID 94 (R): CB 27.838 27.838 31.721 -3.883 RESID 94 (R): H 8.596 8.596 8.181 0.415 RESID 95 (D): N 113.735 113.735 116.817 -3.082 RESID 95 (D): HA 4.765 4.765 2.758 2.007 RESID 95 (D): C 175.876 175.876 175.612 0.264 RESID 95 (D): CA 53.156 53.156 55.020 -1.864 RESID 95 (D): CB 41.166 41.166 41.065 0.102 RESID 95 (D): H 7.607 7.607 7.755 -0.148 RESID 96 (C): N 116.012 116.012 114.681 1.331 RESID 96 (C): C 174.361 174.361 175.686 -1.325 RESID 96 (C): CA 56.562 56.562 61.976 -5.414 RESID 96 (C): CB 29.416 29.416 26.729 2.687 RESID 96 (C): H 7.094 7.094 8.314 -1.220 RESID 97 (E): N 123.087 123.087 120.566 2.521 RESID 97 (E): C 178.748 178.748 178.564 0.184 RESID 97 (E): CA 59.912 59.912 59.138 0.774 RESID 97 (E): CB 29.195 29.195 29.361 -0.166 RESID 97 (E): H 9.003 9.003 7.936 1.067 RESID 98 (L): N 120.942 120.942 120.752 0.190 RESID 98 (L): HA 3.614 3.614 4.161 -0.547 RESID 98 (L): C 177.796 177.796 178.805 -1.009 RESID 98 (L): CA 58.090 58.090 58.844 -0.754 RESID 98 (L): CB 39.778 39.778 41.754 -1.976 RESID 98 (L): H 8.656 8.656 7.871 0.785 RESID 99 (Y): N 118.313 118.313 117.214 1.099 RESID 99 (Y): C 177.077 177.077 178.629 -1.552 RESID 99 (Y): CA 62.622 62.622 59.249 3.373 RESID 99 (Y): CB 38.742 38.742 37.376 1.366 RESID 99 (Y): H 7.522 7.522 8.330 -0.808 RESID 100 (R): N 118.101 118.101 120.399 -2.298 RESID 100 (R): C 178.616 178.616 178.399 0.217 RESID 100 (R): CA 59.915 59.915 59.367 0.548 RESID 100 (R): CB 29.100 29.100 30.260 -1.160 RESID 100 (R): H 8.243 8.243 8.430 -0.187 RESID 101 (A): N 120.972 120.972 123.008 -2.036 RESID 101 (A): HA 4.145 4.145 4.129 0.016 RESID 101 (A): C 181.359 181.359 179.848 1.511 RESID 101 (A): CA 55.057 55.057 55.105 -0.048 RESID 101 (A): CB 17.543 17.543 18.245 -0.702 RESID 101 (A): H 8.352 8.352 8.017 0.335 RESID 102 (L): N 115.683 115.683 118.879 -3.196 RESID 102 (L): HA 4.333 4.333 3.775 0.558 RESID 102 (L): C 178.583 178.583 179.185 -0.602 RESID 102 (L): CA 57.634 57.634 57.947 -0.313 RESID 102 (L): CB 41.716 41.716 41.616 0.100 RESID 102 (L): H 7.960 7.960 8.382 -0.422 RESID 103 (N): N 118.957 118.957 117.450 1.507 RESID 103 (N): C 177.470 177.470 177.526 -0.056 RESID 103 (N): CA 56.974 56.974 55.993 0.981 RESID 103 (N): CB 38.140 38.140 38.415 -0.275 RESID 103 (N): H 9.301 9.301 8.183 1.118 RESID 104 (M): N 113.763 113.763 119.139 -5.376 RESID 104 (M): CA 57.362 57.362 57.698 -0.336 RESID 104 (M): CB 31.895 31.895 32.396 -0.501 RESID 104 (M): H 8.332 8.332 8.056 0.276 RESID 105 (H): N 116.024 116.024 117.737 -1.713 RESID 105 (H): HA 3.764 3.764 4.062 -0.298 RESID 105 (H): C 176.939 176.939 176.871 0.068 RESID 105 (H): CA 59.069 59.069 58.634 0.435 RESID 105 (H): H 7.156 7.156 8.025 -0.869 RESID 106 (Y): N 113.161 113.161 114.780 -1.619 RESID 106 (Y): C 173.767 173.767 174.499 -0.732 RESID 106 (Y): CA 58.488 58.488 59.277 -0.789 RESID 106 (Y): CB 38.225 38.225 38.728 -0.503 RESID 106 (Y): H 7.204 7.204 7.876 -0.672 RESID 107 (N): N 118.875 118.875 115.587 3.288 RESID 107 (N): HA 3.922 3.922 4.515 -0.593 RESID 107 (N): C 175.815 175.815 175.649 0.166 RESID 107 (N): CA 51.233 51.233 53.120 -1.887 RESID 107 (N): CB 38.142 38.142 38.080 0.062 RESID 107 (N): H 8.127 8.127 7.950 0.177 RESID 108 (K): N 122.850 122.850 123.602 -0.752 RESID 108 (K): HA 3.954 3.954 4.063 -0.109 RESID 108 (K): C 177.586 177.586 177.314 0.272 RESID 108 (K): CA 59.749 59.749 59.170 0.579 RESID 108 (K): CB 31.498 31.498 32.138 -0.640 RESID 108 (K): H 7.772 7.772 8.882 -1.110 RESID 109 (A): N 118.054 118.054 119.287 -1.233 RESID 109 (A): HA 4.137 4.137 4.148 -0.011 RESID 109 (A): C 177.889 177.889 177.638 0.251 RESID 109 (A): CA 52.299 52.299 52.608 -0.309 RESID 109 (A): CB 17.787 17.787 18.320 -0.533 RESID 109 (A): H 8.307 8.307 7.821 0.486 RESID 110 (N): N 115.542 115.542 117.419 -1.877 RESID 110 (N): HA 4.480 4.480 4.345 0.135 RESID 110 (N): C 174.277 174.277 175.016 -0.739 RESID 110 (N): CA 53.504 53.504 53.294 0.210 RESID 110 (N): CB 37.283 37.283 37.612 -0.329 RESID 110 (N): H 8.353 8.353 7.713 0.640 RESID 111 (D): N 114.692 114.692 125.983 -11.291 RESID 111 (D): HA 4.485 4.485 4.354 0.131 RESID 111 (D): C 174.868 174.868 176.975 -2.107 RESID 111 (D): CA 53.227 53.227 56.276 -3.049 RESID 111 (D): CB 39.228 39.228 40.807 -1.579 RESID 111 (D): H 8.297 8.297 8.019 0.278 RESID 112 (F): N 120.927 120.927 117.574 3.353 RESID 112 (F): HA 4.752 4.752 4.415 0.337 RESID 112 (F): C 174.633 174.633 176.267 -1.634 RESID 112 (F): CA 56.346 56.346 59.827 -3.481 RESID 112 (F): H 7.784 7.784 8.043 -0.259 RESID 113 (E): N 128.111 128.111 114.661 13.450 RESID 113 (E): HA 4.011 4.011 4.029 -0.018 RESID 113 (E): C 173.502 173.502 175.523 -2.021 RESID 113 (E): CA 55.100 55.100 58.741 -3.641 RESID 113 (E): H 7.752 7.752 8.419 -0.667 RESID 114 (V): N 129.326 129.326 114.897 14.429 RESID 114 (V): HA 3.241 3.241 4.251 -1.010 RESID 114 (V): CA 60.838 60.838 59.603 1.235 RESID 114 (V): CB 32.609 32.609 31.706 0.903 RESID 114 (V): H 8.008 8.008 7.676 0.332 RESID 115 (P): HA 4.429 4.429 4.587 -0.158 RESID 115 (P): C 177.421 177.421 178.101 -0.680 RESID 115 (P): CA 61.882 61.882 62.688 -0.806 RESID 115 (P): CB 30.974 30.974 32.791 -1.817 RESID 116 (E): N 123.936 123.936 121.533 2.403 RESID 116 (E): C 179.034 179.034 178.823 0.211 RESID 116 (E): CA 58.913 58.913 60.380 -1.467 RESID 116 (E): CB 28.378 28.378 29.124 -0.746 RESID 116 (E): H 8.757 8.757 8.816 -0.059 RESID 117 (R): N 116.943 116.943 119.179 -2.236 RESID 117 (R): C 177.570 177.570 178.271 -0.701 RESID 117 (R): CA 57.033 57.033 58.233 -1.200 RESID 117 (R): CB 28.172 28.172 29.198 -1.026 RESID 117 (R): H 8.733 8.733 8.570 0.163 RESID 118 (F): N 117.528 117.528 116.665 0.863 RESID 118 (F): HA 4.137 4.137 4.283 -0.146 RESID 118 (F): C 176.992 176.992 177.418 -0.426 RESID 118 (F): CA 61.627 61.627 60.650 0.977 RESID 118 (F): CB 37.386 37.386 38.476 -1.090 RESID 118 (F): H 7.606 7.606 7.999 -0.393 RESID 119 (L): N 118.483 118.483 120.363 -1.880 RESID 119 (L): HA 3.684 3.684 4.175 -0.491 RESID 119 (L): C 178.802 178.802 178.896 -0.094 RESID 119 (L): CA 59.875 59.875 56.981 2.894 RESID 119 (L): CB 39.453 39.453 40.582 -1.129 RESID 119 (L): H 7.248 7.248 7.631 -0.383 RESID 120 (E): N 117.870 117.870 120.625 -2.755 RESID 120 (E): C 179.932 179.932 179.443 0.489 RESID 120 (E): CA 59.150 59.150 59.426 -0.276 RESID 120 (E): CB 28.878 28.878 29.230 -0.352 RESID 120 (E): H 7.423 7.423 8.234 -0.811 RESID 121 (V): N 120.777 120.777 120.015 0.762 RESID 121 (V): HA 3.545 3.545 3.654 -0.109 RESID 121 (V): C 179.302 179.302 177.877 1.425 RESID 121 (V): CA 66.875 66.875 66.738 0.137 RESID 121 (V): CB 30.823 30.823 31.343 -0.520 RESID 121 (V): H 8.313 8.313 8.096 0.217 RESID 122 (A): N 127.029 127.029 122.218 4.811 RESID 122 (A): HA 4.251 4.251 4.167 0.084 RESID 122 (A): C 178.366 178.366 179.778 -1.412 RESID 122 (A): CA 54.748 54.748 55.250 -0.502 RESID 122 (A): CB 16.565 16.565 18.383 -1.818 RESID 122 (A): H 8.896 8.896 7.973 0.923 RESID 123 (Q): N 119.887 119.887 119.520 0.367 RESID 123 (Q): C 177.908 177.908 178.639 -0.731 RESID 123 (Q): CA 60.671 60.671 58.948 1.723 RESID 123 (Q): H 8.349 8.349 7.963 0.386 RESID 124 (I): N 120.632 120.632 119.540 1.092 RESID 124 (I): HA 3.651 3.651 3.792 -0.141 RESID 124 (I): C 178.703 178.703 178.317 0.386 RESID 124 (I): CA 65.945 65.945 64.978 0.967 RESID 124 (I): H 8.204 8.204 8.238 -0.034 RESID 125 (T): N 115.084 115.084 116.171 -1.087 RESID 125 (T): C 175.568 175.568 176.614 -1.046 RESID 125 (T): CA 67.872 67.872 66.271 1.601 RESID 125 (T): H 8.399 8.399 8.432 -0.033 RESID 126 (L): N 125.011 125.011 123.232 1.779 RESID 126 (L): HA 4.085 4.085 4.379 -0.294 RESID 126 (L): C 178.559 178.559 178.397 0.162 RESID 126 (L): CA 58.843 58.843 58.205 0.638 RESID 126 (L): CB 41.421 41.421 41.939 -0.518 RESID 126 (L): H 8.728 8.728 8.199 0.529 RESID 127 (R): N 117.076 117.076 118.890 -1.814 RESID 127 (R): HA 3.929 3.929 4.083 -0.154 RESID 127 (R): C 177.984 177.984 178.542 -0.558 RESID 127 (R): CA 60.685 60.685 59.663 1.022 RESID 127 (R): CB 28.079 28.079 30.088 -2.009 RESID 127 (R): H 8.213 8.213 8.235 -0.022 RESID 128 (E): N 118.617 118.617 120.808 -2.191 RESID 128 (E): HA 4.147 4.147 4.154 -0.007 RESID 128 (E): C 181.150 181.150 179.045 2.105 RESID 128 (E): CA 59.508 59.508 59.245 0.263 RESID 128 (E): H 8.478 8.478 8.120 0.358 RESID 129 (F): N 119.267 119.267 119.454 -0.187 RESID 129 (F): HA 4.104 4.104 4.270 -0.166 RESID 129 (F): C 177.170 177.170 177.573 -0.403 RESID 129 (F): CA 63.694 63.694 61.980 1.714 RESID 129 (F): H 8.570 8.570 8.339 0.231 RESID 130 (F): N 118.739 118.739 119.938 -1.199 RESID 130 (F): HA 3.884 3.884 3.988 -0.104 RESID 130 (F): C 175.860 175.860 177.279 -1.419 RESID 130 (F): CA 62.819 62.819 62.188 0.631 RESID 130 (F): H 8.740 8.740 8.778 -0.038 RESID 131 (N): N 116.028 116.028 118.091 -2.063 RESID 131 (N): HA 4.373 4.373 4.391 -0.018 RESID 131 (N): C 178.228 178.228 177.743 0.485 RESID 131 (N): CA 55.150 55.150 56.241 -1.091 RESID 131 (N): H 8.864 8.864 8.384 0.480 RESID 132 (A): N 120.922 120.922 123.272 -2.350 RESID 132 (A): HA 4.020 4.020 4.007 0.013 RESID 132 (A): C 178.515 178.515 179.507 -0.992 RESID 132 (A): CA 54.924 54.924 55.253 -0.329 RESID 132 (A): CB 18.441 18.441 18.841 -0.400 RESID 132 (A): H 7.745 7.745 7.873 -0.128 RESID 133 (I): N 118.200 118.200 119.514 -1.314 RESID 133 (I): HA 3.235 3.235 3.722 -0.487 RESID 133 (I): C 180.606 180.606 178.299 2.307 RESID 133 (I): CA 65.215 65.215 64.660 0.555 RESID 133 (I): CB 38.291 38.291 37.818 0.473 RESID 133 (I): H 7.999 7.999 8.033 -0.034 RESID 134 (I): N 122.564 122.564 120.102 2.462 RESID 134 (I): HA 3.788 3.788 3.625 0.163 RESID 134 (I): C 177.215 177.215 176.957 0.258 RESID 134 (I): CA 63.584 63.584 63.704 -0.120 RESID 134 (I): CB 35.636 35.636 37.445 -1.809 RESID 134 (I): H 8.670 8.670 7.954 0.716 RESID 135 (A): N 119.989 119.989 120.855 -0.866 RESID 135 (A): HA 4.357 4.357 4.149 0.208 RESID 135 (A): C 177.786 177.786 178.491 -0.705 RESID 135 (A): CA 51.521 51.521 53.811 -2.290 RESID 135 (A): CB 18.839 18.839 19.828 -0.989 RESID 135 (A): H 6.898 6.898 7.864 -0.966 RESID 136 (G): N 107.682 107.682 105.059 2.623 RESID 136 (G): C 176.324 176.324 173.990 2.334 RESID 136 (G): CA 45.469 45.469 44.775 0.694 RESID 136 (G): H 7.913 7.913 7.954 -0.041 RESID 137 (K): N 117.213 117.213 118.372 -1.159 RESID 137 (K): HA 4.004 4.004 3.362 0.642 RESID 137 (K): C 176.616 176.616 175.529 1.087 RESID 137 (K): CA 57.499 57.499 58.449 -0.950 RESID 137 (K): CB 30.927 30.927 29.898 1.028 RESID 137 (K): H 8.312 8.312 8.058 0.254 RESID 138 (D): N 113.545 113.545 120.205 -6.660 RESID 138 (D): HA 3.061 3.061 4.188 -1.127 RESID 138 (D): C 174.698 174.698 177.008 -2.310 RESID 138 (D): CA 53.694 53.694 53.292 0.402 RESID 138 (D): CB 36.008 36.008 40.183 -4.175 RESID 138 (D): H 8.465 8.465 7.854 0.611 RESID 139 (V): N 115.191 115.191 114.093 1.098 RESID 139 (V): HA 3.886 3.886 3.794 0.092 RESID 139 (V): C 175.889 175.889 176.013 -0.124 RESID 139 (V): CA 62.793 62.793 64.381 -1.588 RESID 139 (V): CB 30.662 30.662 31.963 -1.301 RESID 139 (V): H 6.610 6.610 7.570 -0.960 RESID 140 (D): N 123.363 123.363 118.672 4.691 RESID 140 (D): C 175.234 175.234 175.058 0.176 RESID 140 (D): CA 50.221 50.221 51.683 -1.462 RESID 140 (D): CB 42.254 42.254 42.506 -0.252 RESID 140 (D): H 7.553 7.553 7.907 -0.354 RESID 141 (P): HA 4.682 4.682 4.559 0.123 RESID 141 (P): C 178.678 178.678 177.672 1.006 RESID 141 (P): CA 64.532 64.532 64.634 -0.102 RESID 141 (P): CB 31.331 31.331 32.142 -0.812 RESID 142 (S): N 114.421 114.421 113.578 0.843 RESID 142 (S): HA 4.565 4.565 4.619 -0.054 RESID 142 (S): C 176.524 176.524 175.664 0.860 RESID 142 (S): CA 58.711 58.711 59.008 -0.297 RESID 142 (S): CB 62.783 62.783 62.137 0.646 RESID 142 (S): H 8.703 8.703 8.693 0.010 RESID 143 (W): N 123.598 123.598 121.776 1.822 RESID 143 (W): HA 4.136 4.136 4.304 -0.168 RESID 143 (W): C 177.113 177.113 176.701 0.412 RESID 143 (W): CA 59.803 59.803 59.841 -0.038 RESID 143 (W): CB 26.364 26.364 27.715 -1.351 RESID 143 (W): H 8.374 8.374 7.743 0.631 RESID 144 (K): N 119.293 119.293 120.171 -0.878 RESID 144 (K): HA 2.719 2.719 3.349 -0.630 RESID 144 (K): C 177.243 177.243 178.373 -1.130 RESID 144 (K): CA 58.851 58.851 59.106 -0.255 RESID 144 (K): CB 29.373 29.373 31.310 -1.937 RESID 144 (K): H 7.196 7.196 7.638 -0.442 RESID 145 (K): N 116.440 116.440 118.509 -2.069 RESID 145 (K): HA 3.490 3.490 4.275 -0.785 RESID 145 (K): C 179.149 179.149 179.018 0.131 RESID 145 (K): CA 59.271 59.271 59.487 -0.216 RESID 145 (K): CB 30.521 30.521 31.971 -1.450 RESID 145 (K): H 7.389 7.389 7.880 -0.491 RESID 146 (A): N 118.582 118.582 123.012 -4.430 RESID 146 (A): HA 3.932 3.932 4.016 -0.084 RESID 146 (A): C 179.968 179.968 179.403 0.565 RESID 146 (A): CA 54.241 54.241 55.023 -0.782 RESID 146 (A): CB 17.689 17.689 18.173 -0.484 RESID 146 (A): H 7.112 7.112 7.905 -0.793 RESID 147 (I): N 118.537 118.537 118.738 -0.201 RESID 147 (I): HA 3.642 3.642 3.447 0.195 RESID 147 (I): C 178.919 178.919 178.048 0.871 RESID 147 (I): CA 64.418 64.418 63.594 0.824 RESID 147 (I): CB 36.519 36.519 35.920 0.599 RESID 147 (I): H 6.734 6.734 7.643 -0.909 RESID 148 (Y): N 121.033 121.033 118.133 2.900 RESID 148 (Y): HA 4.489 4.489 4.132 0.357 RESID 148 (Y): C 178.348 178.348 178.292 0.056 RESID 148 (Y): CA 57.389 57.389 60.171 -2.782 RESID 148 (Y): CB 35.280 35.280 36.972 -1.692 RESID 148 (Y): H 8.126 8.126 8.011 0.115 RESID 149 (K): N 114.484 114.484 119.827 -5.343 RESID 149 (K): C 178.051 178.051 178.790 -0.739 RESID 149 (K): CA 59.036 59.036 58.600 0.436 RESID 149 (K): CB 31.575 31.575 31.757 -0.182 RESID 149 (K): H 7.364 7.364 7.640 -0.276 RESID 150 (V): N 117.812 117.812 116.857 0.955 RESID 150 (V): HA 3.770 3.770 3.844 -0.074 RESID 150 (V): C 178.786 178.786 177.190 1.596 RESID 150 (V): CA 65.070 65.070 65.517 -0.447 RESID 150 (V): CB 29.515 29.515 31.266 -1.751 RESID 150 (V): H 7.254 7.254 7.785 -0.531 RESID 151 (I): N 117.884 117.884 113.060 4.824 RESID 151 (I): C 180.539 180.539 177.231 3.308 RESID 151 (I): CA 61.490 61.490 62.633 -1.143 RESID 151 (I): CB 33.994 33.994 38.262 -4.268 RESID 151 (I): H 8.154 8.154 7.851 0.303 RESID 152 (C): N 118.649 118.649 120.491 -1.842 RESID 152 (C): HA 4.153 4.153 4.417 -0.264 RESID 152 (C): C 174.888 174.888 176.352 -1.464 RESID 152 (C): CA 61.052 61.052 59.946 1.106 RESID 152 (C): CB 36.364 36.364 27.663 8.701 RESID 152 (C): H 8.711 8.711 8.034 0.677 RESID 153 (K): N 118.498 118.498 119.900 -1.402 RESID 153 (K): C 177.389 177.389 177.529 -0.140 RESID 153 (K): CA 56.243 56.243 58.710 -2.467 RESID 153 (K): CB 31.343 31.343 32.075 -0.732 RESID 153 (K): H 6.782 6.782 7.948 -1.166 RESID 154 (L): N 117.318 117.318 118.083 -0.765 RESID 154 (L): HA 4.576 4.576 4.331 0.245 RESID 154 (L): C 177.161 177.161 177.129 0.032 RESID 154 (L): CA 53.782 53.782 54.827 -1.045 RESID 154 (L): CB 40.881 40.881 41.670 -0.789 RESID 154 (L): H 7.616 7.616 7.439 0.177 RESID 155 (D): N 121.564 121.564 119.654 1.910 RESID 155 (D): C 177.094 177.094 175.333 1.761 RESID 155 (D): CA 55.732 55.732 55.524 0.208 RESID 155 (D): CB 40.139 40.139 41.848 -1.709 RESID 155 (D): H 7.582 7.582 7.498 0.084 RESID 156 (S): N 117.352 117.352 119.193 -1.841 RESID 156 (S): HA 4.818 4.818 4.603 0.215 RESID 156 (S): C 173.409 173.409 173.874 -0.465 RESID 156 (S): CA 57.073 57.073 57.030 0.043 RESID 156 (S): CB 65.150 65.150 65.604 -0.454 RESID 156 (S): H 8.846 8.846 8.014 0.832 RESID 157 (E): N 120.688 120.688 120.762 -0.074 RESID 157 (E): HA 4.038 4.038 4.304 -0.266 RESID 157 (E): C 176.332 176.332 176.048 0.284 RESID 157 (E): CA 56.464 56.464 55.609 0.855 RESID 157 (E): CB 29.206 29.206 29.708 -0.502 RESID 157 (E): H 8.356 8.356 8.338 0.018 RESID 158 (V): N 126.906 126.906 120.018 6.888 RESID 158 (V): HA 3.449 3.449 3.749 -0.300 RESID 158 (V): C 176.382 176.382 173.772 2.610 RESID 158 (V): CA 59.584 59.584 58.775 0.809 RESID 158 (V): CB 31.160 31.160 31.131 0.028 RESID 158 (V): H 8.561 8.561 7.902 0.659 RESID 159 (P): HA 4.403 4.403 4.218 0.185 RESID 159 (P): C 176.757 176.757 175.651 1.106 RESID 159 (P): CA 63.845 63.845 62.979 0.866 RESID 159 (P): CB 32.106 32.106 31.530 0.576 RESID 160 (E): N 122.904 122.904 122.299 0.605 RESID 160 (E): HA 4.008 4.008 3.751 0.257 RESID 160 (E): C 179.132 179.132 175.285 3.847 RESID 160 (E): CA 59.407 59.407 58.089 1.318 RESID 160 (E): CB 28.991 28.991 29.915 -0.924 RESID 160 (E): H 8.650 8.650 8.439 0.211 RESID 161 (I): N 119.782 119.782 115.138 4.644 RESID 161 (I): HA 4.146 4.146 4.086 0.060 RESID 161 (I): C 176.176 176.176 174.227 1.949 RESID 161 (I): CA 62.034 62.034 60.319 1.715 RESID 161 (I): CB 37.113 37.113 40.369 -3.256 RESID 161 (I): H 8.448 8.448 7.144 1.304 RESID 162 (F): N 117.594 117.594 126.601 -9.007 RESID 162 (F): C 176.115 176.115 176.749 -0.634 RESID 162 (F): CA 61.009 61.009 59.252 1.757 RESID 162 (F): CB 38.394 38.394 39.137 -0.743 RESID 162 (F): H 8.145 8.145 8.524 -0.379 RESID 163 (K): N 116.083 116.083 120.169 -4.086 RESID 163 (K): C 178.196 178.196 176.726 1.470 RESID 163 (K): CA 58.136 58.136 58.310 -0.174 RESID 163 (K): CB 31.694 31.694 32.910 -1.216 RESID 163 (K): H 8.232 8.232 7.901 0.331 RESID 164 (S): N 113.680 113.680 111.998 1.682 RESID 164 (S): CA 55.205 55.205 55.824 -0.619 RESID 164 (S): CB 63.265 63.265 64.643 -1.378 RESID 164 (S): H 7.708 7.708 7.706 0.002 RESID 165 (P): HA 4.580 4.580 4.431 0.149 RESID 165 (P): C 177.541 177.541 176.233 1.308 RESID 165 (P): CA 63.950 63.950 63.930 0.020 RESID 165 (P): CB 30.686 30.686 30.774 -0.088 RESID 166 (N): N 116.304 116.304 116.641 -0.337 RESID 166 (N): HA 5.029 5.029 4.243 0.786 RESID 166 (N): C 175.811 175.811 176.020 -0.209 RESID 166 (N): CA 51.962 51.962 54.483 -2.521 RESID 166 (N): CB 37.915 37.915 37.047 0.868 RESID 166 (N): H 8.216 8.216 8.432 -0.216 RESID 167 (C): N 116.078 116.078 119.414 -3.336 RESID 167 (C): HA 4.011 4.011 4.278 -0.267 RESID 167 (C): C 175.057 175.057 175.912 -0.855 RESID 167 (C): CA 59.816 59.816 60.739 -0.923 RESID 167 (C): CB 27.446 27.446 27.126 0.320 RESID 167 (C): H 7.246 7.246 7.951 -0.705 RESID 168 (L): N 120.082 120.082 119.616 0.466 RESID 168 (L): HA 3.880 3.880 4.279 -0.399 RESID 168 (L): C 178.541 178.541 178.316 0.225 RESID 168 (L): CA 57.734 57.734 56.114 1.620 RESID 168 (L): CB 38.825 38.825 40.054 -1.229 RESID 168 (L): H 8.451 8.451 8.206 0.245 RESID 169 (Q): N 116.700 116.700 120.567 -3.867 RESID 169 (Q): HA 4.064 4.064 4.049 0.015 RESID 169 (Q): C 177.378 177.378 177.493 -0.115 RESID 169 (Q): CA 57.675 57.675 58.091 -0.416 RESID 169 (Q): CB 27.710 27.710 28.196 -0.486 RESID 169 (Q): H 7.665 7.665 7.676 -0.011 RESID 170 (E): N 116.701 116.701 120.048 -3.347 RESID 170 (E): HA 4.214 4.214 4.130 0.084 RESID 170 (E): C 177.730 177.730 178.142 -0.412 RESID 170 (E): CA 56.899 56.899 58.636 -1.737 RESID 170 (E): H 7.405 7.405 7.930 -0.525 RESID 171 (L): N 118.021 118.021 114.107 3.914 RESID 171 (L): HA 4.209 4.209 4.600 -0.391 RESID 171 (L): C 177.005 177.005 176.891 0.114 RESID 171 (L): CA 55.870 55.870 55.248 0.622 RESID 171 (L): CB 43.680 43.680 42.431 1.249 RESID 171 (L): H 7.823 7.823 7.471 0.352 RESID 172 (L): N 117.580 117.580 121.952 -4.372 RESID 172 (L): HA 4.571 4.571 4.269 0.302 RESID 172 (L): C 176.411 176.411 176.315 0.096 RESID 172 (L): CA 53.972 53.972 55.439 -1.467 RESID 172 (L): CB 40.483 40.483 39.495 0.988 RESID 172 (L): H 7.306 7.306 7.343 -0.037 RESID 173 (H): N 123.310 123.310 123.446 -0.136 RESID 173 (H): C 179.022 179.022 173.736 5.286 RESID 173 (H): CA 56.693 56.693 56.187 0.506 RESID 173 (H): CB 29.371 29.371 32.425 -3.054 RESID 173 (H): H 8.028 8.028 8.147 -0.119 N HA C CA CB H RESID 13 (M): -0.949 ----- -0.337 -1.455 0.215 -0.149 RESID 14 (Q): 0.023 -0.099 0.623 -0.004 1.581 0.163 RESID 15 (E): 3.056 ----- -0.685 -0.073 0.868 1.079 RESID 16 (G): -2.131 ----- -1.365 -1.170 ----- 0.160 RESID 17 (L): 1.486 ----- 0.796 -0.675 -0.757 0.698 RESID 18 (S): 9.209 ----- ----- -0.187 1.260 3.117 RESID 19 (P): ----- ----- -3.574 ----- ----- ----- RESID 20 (N): 5.551 ----- ----- ----- ----- -0.692 RESID 25 (A): ----- ----- ----- ----- 0.304 ----- RESID 26 (K): -0.748 ----- ----- -3.061 ----- -0.623 RESID 31 (Y): ----- 0.222 -2.866 0.562 ----- ----- RESID 32 (T): -1.980 -0.515 -3.035 -4.832 0.858 0.555 RESID 33 (R): -3.245 ----- 1.767 -0.233 -1.192 0.298 RESID 34 (Y): -2.417 ----- ----- -3.674 ----- 1.330 RESID 35 (P): ----- ----- 0.613 ----- ----- ----- RESID 36 (S): -0.489 ----- 3.200 2.792 ----- 0.073 RESID 37 (S): -0.170 ----- 1.405 -0.305 5.729 -0.191 RESID 38 (N): -4.889 -0.097 0.375 0.047 -0.875 0.595 RESID 39 (M): 1.325 0.644 1.015 1.085 0.251 -0.185 RESID 40 (L): -1.275 -0.163 -0.265 -0.010 -1.021 0.412 RESID 41 (K): -1.806 -0.781 -0.246 -0.024 -0.922 -0.378 RESID 42 (T): -2.502 -0.091 -0.874 -1.298 -0.912 -0.657 RESID 43 (Y): -0.889 -0.152 -2.141 2.533 -0.421 -0.187 RESID 44 (F): 2.706 -0.256 0.316 1.338 -1.432 0.026 RESID 45 (S): -3.183 -0.018 -1.054 0.564 -0.486 -0.400 RESID 46 (D): -0.286 0.053 -1.116 -0.866 -1.918 1.194 RESID 47 (V): -0.174 0.193 -0.355 -0.616 0.418 0.572 RESID 48 (K): -1.314 0.392 -0.240 -2.293 -2.587 -0.189 RESID 49 (F): 12.412 -0.550 1.175 3.058 0.766 1.285 RESID 50 (N): -5.617 ----- 0.976 -0.354 ----- -1.584 RESID 51 (R): 0.697 ----- ----- 0.249 ----- -1.093 RESID 52 (C): 1.249 0.017 1.242 -2.106 ----- -0.255 RESID 53 (I): 5.090 -0.216 0.096 -0.198 0.244 0.428 RESID 54 (T): ----- ----- -0.947 0.516 ----- ----- RESID 55 (S): -4.465 ----- ----- ----- ----- -0.347 RESID 56 (Q): ----- ----- 2.251 ----- ----- ----- RESID 57 (L): -3.797 1.525 -0.078 -2.338 -4.842 0.716 RESID 58 (I): 4.700 0.815 -0.377 -2.718 -6.829 -0.163 RESID 59 (K): -0.754 ----- -1.491 -2.513 6.814 -0.303 RESID 60 (W): -0.420 -0.818 -0.965 0.796 3.235 -0.420 RESID 61 (F): 0.019 0.520 ----- -2.455 ----- -0.860 RESID 62 (S): 7.556 ----- 0.995 -4.546 ----- 0.586 RESID 63 (N): -6.495 ----- -0.022 3.825 ----- -0.334 RESID 64 (F): -8.517 ----- ----- -5.264 ----- -1.470 RESID 65 (R): -3.156 ----- ----- -0.592 ----- -0.471 RESID 66 (E): 2.926 0.388 -4.640 1.375 ----- -0.498 RESID 67 (F): -9.738 ----- -1.537 0.315 ----- -1.271 RESID 68 (Y): -2.080 ----- -1.084 0.098 ----- -1.040 RESID 69 (Y): -3.985 -0.042 3.072 -0.468 ----- 0.321 RESID 70 (I): 5.936 0.358 1.807 2.248 -1.427 0.660 RESID 71 (Q): -0.948 0.328 0.151 -0.465 ----- -0.249 RESID 72 (M): -1.045 0.121 -1.077 -0.647 ----- 0.067 RESID 73 (E): -1.168 0.418 -1.185 0.949 ----- -0.143 RESID 74 (K): 0.437 -0.214 0.343 2.348 ----- 0.442 RESID 75 (Y): -2.931 -0.197 0.719 4.338 ----- 0.301 RESID 76 (A): 3.870 0.056 -0.831 0.919 0.404 0.229 RESID 77 (R): -3.409 0.004 1.196 1.070 ----- 0.245 RESID 78 (Q): 0.602 -0.188 -0.841 -0.255 -0.863 0.147 RESID 79 (A): -2.135 0.202 -0.284 -0.333 -1.450 -0.180 RESID 80 (I): -0.596 0.251 3.008 1.169 0.654 -0.301 RESID 81 (N): 3.269 -0.051 -0.552 0.107 -1.216 0.088 RESID 82 (D): 1.759 0.021 -0.414 0.247 -1.510 0.210 RESID 83 (G): 1.087 ----- -0.683 -0.242 ----- -0.215 RESID 84 (V): 1.852 -0.029 -0.246 -1.083 -1.540 0.261 RESID 85 (T): 7.090 0.478 0.786 -2.639 1.762 1.036 RESID 86 (S): 1.262 0.580 -0.674 -0.331 -0.257 -0.112 RESID 87 (T): -0.083 -0.060 0.443 1.031 -0.725 0.114 RESID 88 (E): -2.013 -0.219 -0.521 -0.726 -0.755 0.011 RESID 89 (E): -2.062 -0.177 -0.718 -0.631 -1.086 -0.566 RESID 90 (L): 1.795 0.228 -2.059 -2.592 -2.823 -0.115 RESID 91 (S): 5.976 0.188 0.581 -2.360 0.731 0.666 RESID 92 (I): 1.801 0.160 -1.442 0.686 -4.490 0.750 RESID 93 (T): -4.790 0.230 0.461 -5.722 3.493 -1.575 RESID 94 (R): -8.854 -1.388 -0.207 2.575 -3.883 0.415 RESID 95 (D): -3.082 2.007 0.264 -1.864 0.102 -0.148 RESID 96 (C): 1.331 ----- -1.325 -5.414 2.687 -1.220 RESID 97 (E): 2.521 ----- 0.184 0.774 -0.166 1.067 RESID 98 (L): 0.190 -0.547 -1.009 -0.754 -1.976 0.785 RESID 99 (Y): 1.099 ----- -1.552 3.373 1.366 -0.808 RESID 100 (R): -2.298 ----- 0.217 0.548 -1.160 -0.187 RESID 101 (A): -2.036 0.016 1.511 -0.048 -0.702 0.335 RESID 102 (L): -3.196 0.558 -0.602 -0.313 0.100 -0.422 RESID 103 (N): 1.507 ----- -0.056 0.981 -0.275 1.118 RESID 104 (M): -5.376 ----- ----- -0.336 -0.501 0.276 RESID 105 (H): -1.713 -0.298 0.068 0.435 ----- -0.869 RESID 106 (Y): -1.619 ----- -0.732 -0.789 -0.503 -0.672 RESID 107 (N): 3.288 -0.593 0.166 -1.887 0.062 0.177 RESID 108 (K): -0.752 -0.109 0.272 0.579 -0.640 -1.110 RESID 109 (A): -1.233 -0.011 0.251 -0.309 -0.533 0.486 RESID 110 (N): -1.877 0.135 -0.739 0.210 -0.329 0.640 RESID 111 (D): -11.291 0.131 -2.107 -3.049 -1.579 0.278 RESID 112 (F): 3.353 0.337 -1.634 -3.481 ----- -0.259 RESID 113 (E): 13.450 -0.018 -2.021 -3.641 ----- -0.667 RESID 114 (V): 14.429 -1.010 ----- 1.235 0.903 0.332 RESID 115 (P): ----- -0.158 -0.680 -0.806 -1.817 ----- RESID 116 (E): 2.403 ----- 0.211 -1.467 -0.746 -0.059 RESID 117 (R): -2.236 ----- -0.701 -1.200 -1.026 0.163 RESID 118 (F): 0.863 -0.146 -0.426 0.977 -1.090 -0.393 RESID 119 (L): -1.880 -0.491 -0.094 2.894 -1.129 -0.383 RESID 120 (E): -2.755 ----- 0.489 -0.276 -0.352 -0.811 RESID 121 (V): 0.762 -0.109 1.425 0.137 -0.520 0.217 RESID 122 (A): 4.811 0.084 -1.412 -0.502 -1.818 0.923 RESID 123 (Q): 0.367 ----- -0.731 1.723 ----- 0.386 RESID 124 (I): 1.092 -0.141 0.386 0.967 ----- -0.034 RESID 125 (T): -1.087 ----- -1.046 1.601 ----- -0.033 RESID 126 (L): 1.779 -0.294 0.162 0.638 -0.518 0.529 RESID 127 (R): -1.814 -0.154 -0.558 1.022 -2.009 -0.022 RESID 128 (E): -2.191 -0.007 2.105 0.263 ----- 0.358 RESID 129 (F): -0.187 -0.166 -0.403 1.714 ----- 0.231 RESID 130 (F): -1.199 -0.104 -1.419 0.631 ----- -0.038 RESID 131 (N): -2.063 -0.018 0.485 -1.091 ----- 0.480 RESID 132 (A): -2.350 0.013 -0.992 -0.329 -0.400 -0.128 RESID 133 (I): -1.314 -0.487 2.307 0.555 0.473 -0.034 RESID 134 (I): 2.462 0.163 0.258 -0.120 -1.809 0.716 RESID 135 (A): -0.866 0.208 -0.705 -2.290 -0.989 -0.966 RESID 136 (G): 2.623 ----- 2.334 0.694 ----- -0.041 RESID 137 (K): -1.159 0.642 1.087 -0.950 1.028 0.254 RESID 138 (D): -6.660 -1.127 -2.310 0.402 -4.175 0.611 RESID 139 (V): 1.098 0.092 -0.124 -1.588 -1.301 -0.960 RESID 140 (D): 4.691 ----- 0.176 -1.462 -0.252 -0.354 RESID 141 (P): ----- 0.123 1.006 -0.102 -0.812 ----- RESID 142 (S): 0.843 -0.054 0.860 -0.297 0.646 0.010 RESID 143 (W): 1.822 -0.168 0.412 -0.038 -1.351 0.631 RESID 144 (K): -0.878 -0.630 -1.130 -0.255 -1.937 -0.442 RESID 145 (K): -2.069 -0.785 0.131 -0.216 -1.450 -0.491 RESID 146 (A): -4.430 -0.084 0.565 -0.782 -0.484 -0.793 RESID 147 (I): -0.201 0.195 0.871 0.824 0.599 -0.909 RESID 148 (Y): 2.900 0.357 0.056 -2.782 -1.692 0.115 RESID 149 (K): -5.343 ----- -0.739 0.436 -0.182 -0.276 RESID 150 (V): 0.955 -0.074 1.596 -0.447 -1.751 -0.531 RESID 151 (I): 4.824 ----- 3.308 -1.143 -4.268 0.303 RESID 152 (C): -1.842 -0.264 -1.464 1.106 8.701 0.677 RESID 153 (K): -1.402 ----- -0.140 -2.467 -0.732 -1.166 RESID 154 (L): -0.765 0.245 0.032 -1.045 -0.789 0.177 RESID 155 (D): 1.910 ----- 1.761 0.208 -1.709 0.084 RESID 156 (S): -1.841 0.215 -0.465 0.043 -0.454 0.832 RESID 157 (E): -0.074 -0.266 0.284 0.855 -0.502 0.018 RESID 158 (V): 6.888 -0.300 2.610 0.809 0.028 0.659 RESID 159 (P): ----- 0.185 1.106 0.866 0.576 ----- RESID 160 (E): 0.605 0.257 3.847 1.318 -0.924 0.211 RESID 161 (I): 4.644 0.060 1.949 1.715 -3.256 1.304 RESID 162 (F): -9.007 ----- -0.634 1.757 -0.743 -0.379 RESID 163 (K): -4.086 ----- 1.470 -0.174 -1.216 0.331 RESID 164 (S): 1.682 ----- ----- -0.619 -1.378 0.002 RESID 165 (P): ----- 0.149 1.308 0.020 -0.088 ----- RESID 166 (N): -0.337 0.786 -0.209 -2.521 0.868 -0.216 RESID 167 (C): -3.336 -0.267 -0.855 -0.923 0.320 -0.705 RESID 168 (L): 0.466 -0.399 0.225 1.620 -1.229 0.245 RESID 169 (Q): -3.867 0.015 -0.115 -0.416 -0.486 -0.011 RESID 170 (E): -3.347 0.084 -0.412 -1.737 ----- -0.525 RESID 171 (L): 3.914 -0.391 0.114 0.622 1.249 0.352 RESID 172 (L): -4.372 0.302 0.096 -1.467 0.988 -0.037 RESID 173 (H): -0.136 ----- 5.286 0.506 -3.054 -0.119 DATA CS_STAT_INFO N RMS: 3.948 ppm Count: 144 Average Difference: 0.228 +/- 3.955 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 104 Average Difference: 0.002 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 1.392 ppm Count: 141 Average Difference: -0.017 +/- 1.397 ppm DATA CS_STAT_INFO CA RMS: 1.746 ppm Count: 148 Average Difference: 0.276 +/- 1.730 ppm DATA CS_STAT_INFO CB RMS: 2.030 ppm Count: 112 Average Difference: 0.491 +/- 1.979 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 144 Average Difference: -0.006 +/- 0.653 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 128.166 -2.999 RESID 12 (A): C 177.566 177.566 177.793 -0.227 RESID 12 (A): CA 52.067 52.067 52.020 0.047 RESID 12 (A): CB 18.456 18.456 18.953 -0.497 RESID 12 (A): H 8.311 8.311 8.734 -0.423 RESID 13 (M): N 119.278 119.278 123.043 -3.765 RESID 13 (M): C 176.325 176.325 176.827 -0.502 RESID 13 (M): CA 54.992 54.992 56.507 -1.515 RESID 13 (M): CB 32.308 32.308 32.494 -0.186 RESID 13 (M): H 8.269 8.269 8.485 -0.216 RESID 14 (Q): N 120.869 120.869 115.273 5.596 RESID 14 (Q): HA 4.399 4.399 3.991 0.408 RESID 14 (Q): C 175.644 175.644 175.122 0.522 RESID 14 (Q): CA 55.139 55.139 57.163 -2.024 RESID 14 (Q): CB 29.051 29.051 26.533 2.518 RESID 14 (Q): H 8.501 8.501 8.060 0.441 RESID 15 (E): N 122.042 122.042 118.409 3.633 RESID 15 (E): C 176.242 176.242 178.059 -1.817 RESID 15 (E): CA 56.064 56.064 58.555 -2.491 RESID 15 (E): CB 29.302 29.302 29.370 -0.068 RESID 15 (E): H 8.547 8.547 8.286 0.261 RESID 16 (G): N 108.821 108.821 105.601 3.220 RESID 16 (G): C 172.949 172.949 173.930 -0.981 RESID 16 (G): CA 44.227 44.227 44.944 -0.716 RESID 16 (G): H 8.100 8.100 8.433 -0.333 RESID 17 (L): N 120.315 120.315 120.702 -0.387 RESID 17 (L): C 177.334 177.334 175.105 2.229 RESID 17 (L): CA 53.544 53.544 54.217 -0.673 RESID 17 (L): CB 42.140 42.140 42.416 -0.276 RESID 17 (L): H 8.222 8.222 7.577 0.645 RESID 18 (S): N 126.547 126.547 118.024 8.523 RESID 18 (S): CA 56.851 56.851 58.700 -1.849 RESID 18 (S): CB 64.636 64.636 63.475 1.161 RESID 18 (S): H 11.627 11.627 8.683 2.944 RESID 19 (P): C 175.118 175.118 177.124 -2.006 RESID 20 (N): N 121.372 121.372 116.836 4.536 RESID 20 (N): H 8.172 8.172 8.678 -0.506 RESID 25 (A): CB 18.020 18.020 18.478 -0.458 RESID 26 (K): N 118.490 118.490 118.087 0.403 RESID 26 (K): CA 56.146 56.146 58.777 -2.631 RESID 26 (K): H 6.794 6.794 7.978 -1.183 RESID 31 (Y): HA 4.398 4.398 4.297 0.101 RESID 31 (Y): C 173.714 173.714 174.928 -1.214 RESID 31 (Y): CA 59.757 59.757 56.501 3.256 RESID 32 (T): N 111.928 111.928 117.680 -5.752 RESID 32 (T): HA 4.209 4.209 4.436 -0.227 RESID 32 (T): C 171.061 171.061 174.407 -3.346 RESID 32 (T): CA 56.905 56.905 62.980 -6.075 RESID 32 (T): CB 69.707 69.707 69.950 -0.243 RESID 32 (T): H 8.237 8.237 7.649 0.588 RESID 33 (R): N 124.856 124.856 117.113 7.743 RESID 33 (R): C 176.451 176.451 175.218 1.233 RESID 33 (R): CA 55.627 55.627 54.937 0.690 RESID 33 (R): CB 29.861 29.861 32.644 -2.783 RESID 33 (R): H 9.159 9.159 7.200 1.959 RESID 34 (Y): N 117.908 117.908 118.378 -0.470 RESID 34 (Y): CA 55.320 55.320 57.886 -2.566 RESID 34 (Y): H 8.995 8.995 8.309 0.686 RESID 35 (P): C 177.280 177.280 177.233 0.047 RESID 36 (S): N 116.410 116.410 120.970 -4.560 RESID 36 (S): C 178.938 178.938 176.562 2.376 RESID 36 (S): CA 64.815 64.815 61.950 2.865 RESID 36 (S): H 8.106 8.106 8.429 -0.323 RESID 37 (S): N 117.488 117.488 115.601 1.887 RESID 37 (S): C 177.698 177.698 176.503 1.195 RESID 37 (S): CA 61.357 61.357 61.006 0.351 RESID 37 (S): CB 68.118 68.118 62.749 5.369 RESID 37 (S): H 8.169 8.169 8.408 -0.239 RESID 38 (N): N 115.638 115.638 122.270 -6.632 RESID 38 (N): HA 4.259 4.259 4.400 -0.141 RESID 38 (N): C 177.868 177.868 177.194 0.674 RESID 38 (N): CA 55.907 55.907 55.997 -0.090 RESID 38 (N): CB 37.230 37.230 38.689 -1.459 RESID 38 (N): H 8.284 8.284 7.598 0.686 RESID 39 (M): N 121.352 121.352 118.120 3.232 RESID 39 (M): HA 4.170 4.170 3.699 0.471 RESID 39 (M): C 179.068 179.068 178.660 0.408 RESID 39 (M): CA 58.751 58.751 58.114 0.637 RESID 39 (M): CB 31.850 31.850 32.196 -0.346 RESID 39 (M): H 7.857 7.857 7.474 0.383 RESID 40 (L): N 118.936 118.936 123.398 -4.462 RESID 40 (L): HA 4.139 4.139 4.466 -0.327 RESID 40 (L): C 178.700 178.700 178.529 0.171 RESID 40 (L): CA 58.455 58.455 58.902 -0.447 RESID 40 (L): CB 40.304 40.304 41.774 -1.470 RESID 40 (L): H 8.167 8.167 8.252 -0.085 RESID 41 (K): N 116.791 116.791 117.282 -0.491 RESID 41 (K): HA 3.475 3.475 4.181 -0.706 RESID 41 (K): C 178.793 178.793 178.856 -0.063 RESID 41 (K): CA 59.161 59.161 59.267 -0.106 RESID 41 (K): CB 30.992 30.992 32.463 -1.471 RESID 41 (K): H 7.632 7.632 7.899 -0.267 RESID 42 (T): N 112.819 112.819 115.039 -2.220 RESID 42 (T): HA 4.230 4.230 4.150 0.080 RESID 42 (T): C 176.142 176.142 177.253 -1.111 RESID 42 (T): CA 65.107 65.107 66.116 -1.009 RESID 42 (T): CB 68.306 68.306 69.081 -0.775 RESID 42 (T): H 7.469 7.469 7.975 -0.506 RESID 43 (Y): N 118.565 118.565 119.602 -1.037 RESID 43 (Y): HA 4.204 4.204 4.371 -0.167 RESID 43 (Y): C 174.240 174.240 176.695 -2.455 RESID 43 (Y): CA 60.886 60.886 57.365 3.521 RESID 43 (Y): CB 38.165 38.165 38.507 -0.342 RESID 43 (Y): H 7.978 7.978 7.556 0.422 RESID 44 (F): N 120.980 120.980 117.924 3.056 RESID 44 (F): HA 4.920 4.920 4.769 0.151 RESID 44 (F): C 176.436 176.436 175.915 0.521 RESID 44 (F): CA 56.672 56.672 56.750 -0.078 RESID 44 (F): CB 36.570 36.570 37.298 -0.728 RESID 44 (F): H 7.955 7.955 7.940 0.015 RESID 45 (S): N 113.407 113.407 115.208 -1.801 RESID 45 (S): HA 4.373 4.373 4.321 0.052 RESID 45 (S): C 174.424 174.424 175.478 -1.054 RESID 45 (S): CA 61.037 61.037 60.227 0.810 RESID 45 (S): CB 62.711 62.711 63.674 -0.963 RESID 45 (S): H 7.932 7.932 7.907 0.025 RESID 46 (D): N 118.099 118.099 121.475 -3.376 RESID 46 (D): HA 4.572 4.572 4.578 -0.006 RESID 46 (D): C 174.866 174.866 175.943 -1.077 RESID 46 (D): CA 53.602 53.602 55.572 -1.970 RESID 46 (D): CB 38.992 38.992 41.241 -2.249 RESID 46 (D): H 9.889 9.889 8.495 1.394 RESID 47 (V): N 121.496 121.496 120.598 0.898 RESID 47 (V): HA 4.058 4.058 3.796 0.262 RESID 47 (V): C 174.676 174.676 174.952 -0.276 RESID 47 (V): CA 61.006 61.006 62.488 -1.482 RESID 47 (V): CB 32.110 32.110 31.302 0.808 RESID 47 (V): H 7.781 7.781 7.744 0.037 RESID 48 (K): N 126.100 126.100 128.284 -2.184 RESID 48 (K): HA 4.402 4.402 4.084 0.318 RESID 48 (K): C 175.564 175.564 175.983 -0.419 RESID 48 (K): CA 54.874 54.874 55.321 -0.447 RESID 48 (K): CB 30.189 30.189 30.018 0.171 RESID 48 (K): H 8.245 8.245 7.975 0.270 RESID 49 (F): N 125.341 125.341 123.058 2.283 RESID 49 (F): HA 3.813 3.813 4.186 -0.373 RESID 49 (F): C 175.708 175.708 176.100 -0.392 RESID 49 (F): CA 60.861 60.861 59.206 1.655 RESID 49 (F): CB 38.616 38.616 38.811 -0.195 RESID 49 (F): H 8.626 8.626 7.558 1.068 RESID 50 (N): N 115.408 115.408 120.724 -5.316 RESID 50 (N): C 176.072 176.072 174.995 1.077 RESID 50 (N): CA 51.730 51.730 51.800 -0.070 RESID 50 (N): H 7.030 7.030 8.007 -0.977 RESID 51 (R): N 122.706 122.706 124.706 -2.000 RESID 51 (R): CA 59.534 59.534 59.615 -0.081 RESID 51 (R): H 7.790 7.790 8.772 -0.982 RESID 52 (C): N 117.340 117.340 116.807 0.533 RESID 52 (C): HA 4.108 4.108 4.142 -0.034 RESID 52 (C): C 178.200 178.200 177.170 1.030 RESID 52 (C): CA 61.143 61.143 61.692 -0.549 RESID 52 (C): H 7.681 7.681 8.211 -0.530 RESID 53 (I): N 122.321 122.321 116.919 5.402 RESID 53 (I): HA 3.588 3.588 3.743 -0.155 RESID 53 (I): C 177.492 177.492 177.196 0.296 RESID 53 (I): CA 64.109 64.109 64.244 -0.135 RESID 53 (I): CB 37.603 37.603 37.165 0.438 RESID 53 (I): H 8.035 8.035 7.594 0.441 RESID 54 (T): C 175.903 175.903 176.473 -0.570 RESID 54 (T): CA 67.308 67.308 67.147 0.161 RESID 55 (S): N 113.819 113.819 116.136 -2.317 RESID 55 (S): H 7.844 7.844 7.992 -0.148 RESID 56 (Q): C 179.792 179.792 177.653 2.139 RESID 57 (L): N 116.701 116.701 120.558 -3.857 RESID 57 (L): HA 4.519 4.519 2.832 1.687 RESID 57 (L): C 178.775 178.775 178.278 0.497 RESID 57 (L): CA 55.232 55.232 57.194 -1.962 RESID 57 (L): CB 37.131 37.131 41.596 -4.465 RESID 57 (L): H 8.267 8.267 7.645 0.622 RESID 58 (I): N 122.522 122.522 118.023 4.499 RESID 58 (I): HA 4.640 4.640 3.380 1.260 RESID 58 (I): C 177.380 177.380 177.811 -0.431 RESID 58 (I): CA 62.163 62.163 64.850 -2.687 RESID 58 (I): CB 30.657 30.657 37.282 -6.625 RESID 58 (I): H 8.111 8.111 7.809 0.302 RESID 59 (K): N 121.002 121.002 121.202 -0.200 RESID 59 (K): C 177.600 177.600 178.582 -0.982 RESID 59 (K): CA 57.570 57.570 59.139 -1.569 RESID 59 (K): CB 39.101 39.101 31.689 7.412 RESID 59 (K): H 7.432 7.432 7.708 -0.276 RESID 60 (W): N 118.679 118.679 119.461 -0.782 RESID 60 (W): HA 3.739 3.739 4.470 -0.731 RESID 60 (W): C 178.246 178.246 179.407 -1.161 RESID 60 (W): CA 59.818 59.818 59.189 0.629 RESID 60 (W): CB 31.851 31.851 28.555 3.296 RESID 60 (W): H 7.565 7.565 7.810 -0.245 RESID 61 (F): N 118.005 118.005 116.717 1.288 RESID 61 (F): HA 3.882 3.882 3.808 0.074 RESID 61 (F): CA 60.054 60.054 59.041 1.014 RESID 61 (F): H 7.819 7.819 8.526 -0.707 RESID 62 (S): N 121.144 121.144 115.735 5.409 RESID 62 (S): C 177.840 177.840 176.637 1.203 RESID 62 (S): CA 55.892 55.892 62.017 -6.125 RESID 62 (S): H 8.878 8.878 8.542 0.336 RESID 63 (N): N 115.303 115.303 121.056 -5.753 RESID 63 (N): C 177.222 177.222 177.800 -0.578 RESID 63 (N): CA 60.467 60.467 56.631 3.836 RESID 63 (N): H 8.001 8.001 8.224 -0.223 RESID 64 (F): N 112.571 112.571 121.399 -8.828 RESID 64 (F): CA 56.453 56.453 61.872 -5.419 RESID 64 (F): H 7.082 7.082 8.482 -1.400 RESID 65 (R): N 116.695 116.695 118.823 -2.128 RESID 65 (R): CA 59.590 59.590 58.959 0.631 RESID 65 (R): H 8.091 8.091 8.562 -0.471 RESID 66 (E): N 121.653 121.653 119.284 2.369 RESID 66 (E): HA 4.739 4.739 4.306 0.433 RESID 66 (E): C 174.621 174.621 178.950 -4.329 RESID 66 (E): CA 59.583 59.583 58.821 0.763 RESID 66 (E): H 7.597 7.597 8.689 -1.092 RESID 67 (F): N 111.578 111.578 121.698 -10.120 RESID 67 (F): C 176.164 176.164 177.562 -1.398 RESID 67 (F): CA 61.156 61.156 61.481 -0.325 RESID 67 (F): H 7.067 7.067 8.371 -1.304 RESID 68 (Y): N 119.370 119.370 120.909 -1.539 RESID 68 (Y): C 176.844 176.844 177.324 -0.480 RESID 68 (Y): CA 61.758 61.758 61.718 0.040 RESID 68 (Y): H 7.442 7.442 8.606 -1.164 RESID 69 (Y): N 116.047 116.047 119.940 -3.893 RESID 69 (Y): HA 4.086 4.086 3.999 0.087 RESID 69 (Y): C 180.328 180.328 177.446 2.882 RESID 69 (Y): CA 61.528 61.528 61.639 -0.111 RESID 69 (Y): H 9.127 9.127 8.372 0.755 RESID 70 (I): N 124.738 124.738 117.226 7.512 RESID 70 (I): HA 3.828 3.828 3.458 0.370 RESID 70 (I): C 179.585 179.585 178.041 1.544 RESID 70 (I): CA 65.787 65.787 62.968 2.819 RESID 70 (I): CB 36.435 36.435 36.153 0.283 RESID 70 (I): H 8.631 8.631 8.244 0.387 RESID 71 (Q): N 117.940 117.940 120.601 -2.661 RESID 71 (Q): HA 3.826 3.826 3.470 0.356 RESID 71 (Q): C 178.192 178.192 177.780 0.412 RESID 71 (Q): CA 57.779 57.779 58.209 -0.430 RESID 71 (Q): H 7.738 7.738 7.612 0.126 RESID 72 (M): N 117.353 117.353 118.244 -0.891 RESID 72 (M): HA 4.112 4.112 4.133 -0.021 RESID 72 (M): C 177.203 177.203 178.365 -1.162 RESID 72 (M): CA 57.272 57.272 57.355 -0.083 RESID 72 (M): H 7.844 7.844 7.705 0.139 RESID 73 (E): N 117.858 117.858 119.864 -2.006 RESID 73 (E): HA 3.572 3.572 3.618 -0.046 RESID 73 (E): C 177.344 177.344 178.568 -1.224 RESID 73 (E): CA 60.324 60.324 59.346 0.978 RESID 73 (E): H 7.503 7.503 7.862 -0.359 RESID 74 (K): N 118.716 118.716 120.444 -1.728 RESID 74 (K): HA 3.867 3.867 3.899 -0.032 RESID 74 (K): C 180.077 180.077 179.224 0.853 RESID 74 (K): CA 59.754 59.754 58.649 1.105 RESID 74 (K): H 7.912 7.912 7.476 0.436 RESID 75 (Y): N 117.309 117.309 118.689 -1.380 RESID 75 (Y): HA 4.085 4.085 4.332 -0.247 RESID 75 (Y): C 178.874 178.874 178.544 0.330 RESID 75 (Y): CA 63.306 63.306 59.128 4.178 RESID 75 (Y): H 8.421 8.421 7.784 0.637 RESID 76 (A): N 125.392 125.392 121.064 4.328 RESID 76 (A): HA 4.221 4.221 4.055 0.166 RESID 76 (A): C 178.850 178.850 179.191 -0.341 RESID 76 (A): CA 56.280 56.280 55.247 1.033 RESID 76 (A): CB 18.687 18.687 18.297 0.390 RESID 76 (A): H 8.553 8.553 8.303 0.250 RESID 77 (R): N 115.067 115.067 118.974 -3.907 RESID 77 (R): HA 3.935 3.935 3.815 0.120 RESID 77 (R): C 179.341 179.341 178.231 1.110 RESID 77 (R): CA 60.499 60.499 59.834 0.665 RESID 77 (R): H 8.471 8.471 8.150 0.321 RESID 78 (Q): N 120.107 120.107 118.461 1.646 RESID 78 (Q): HA 3.921 3.921 4.070 -0.149 RESID 78 (Q): C 177.289 177.289 178.200 -0.911 RESID 78 (Q): CA 58.619 58.619 58.821 -0.202 RESID 78 (Q): CB 27.752 27.752 28.593 -0.841 RESID 78 (Q): H 8.142 8.142 8.014 0.128 RESID 79 (A): N 120.809 120.809 123.268 -2.459 RESID 79 (A): HA 4.308 4.308 4.058 0.250 RESID 79 (A): C 179.924 179.924 179.583 0.341 RESID 79 (A): CA 54.970 54.970 55.324 -0.354 RESID 79 (A): CB 17.064 17.064 18.621 -1.557 RESID 79 (A): H 7.811 7.811 7.965 -0.154 RESID 80 (I): N 118.524 118.524 118.963 -0.439 RESID 80 (I): HA 3.894 3.894 3.516 0.378 RESID 80 (I): C 181.268 181.268 178.100 3.168 RESID 80 (I): CA 64.841 64.841 64.995 -0.154 RESID 80 (I): CB 37.125 37.125 37.574 -0.449 RESID 80 (I): H 7.837 7.837 7.980 -0.143 RESID 81 (N): N 121.233 121.233 117.724 3.509 RESID 81 (N): HA 4.398 4.398 4.366 0.032 RESID 81 (N): C 176.546 176.546 177.051 -0.505 RESID 81 (N): CA 55.892 55.892 56.024 -0.132 RESID 81 (N): CB 37.603 37.603 38.609 -1.006 RESID 81 (N): H 8.262 8.262 8.058 0.204 RESID 82 (D): N 119.240 119.240 117.865 1.375 RESID 82 (D): HA 4.666 4.666 4.551 0.115 RESID 82 (D): C 176.767 176.767 177.181 -0.414 RESID 82 (D): CA 54.771 54.771 54.870 -0.099 RESID 82 (D): CB 40.121 40.121 41.679 -1.558 RESID 82 (D): H 8.316 8.316 8.038 0.278 RESID 83 (G): N 106.913 106.913 105.851 1.062 RESID 83 (G): C 174.601 174.601 174.715 -0.114 RESID 83 (G): CA 45.214 45.214 44.957 0.257 RESID 83 (G): H 7.810 7.810 7.962 -0.152 RESID 84 (V): N 122.981 122.981 121.248 1.733 RESID 84 (V): HA 3.850 3.850 4.057 -0.207 RESID 84 (V): C 177.265 177.265 176.086 1.179 RESID 84 (V): CA 64.270 64.270 63.403 0.867 RESID 84 (V): CB 30.471 30.471 32.540 -2.069 RESID 84 (V): H 8.157 8.157 7.551 0.606 RESID 85 (T): N 115.232 115.232 115.536 -0.304 RESID 85 (T): HA 4.716 4.716 4.685 0.031 RESID 85 (T): C 174.489 174.489 174.813 -0.324 RESID 85 (T): CA 61.618 61.618 62.277 -0.659 RESID 85 (T): CB 70.081 70.081 69.598 0.483 RESID 85 (T): H 8.890 8.890 8.290 0.600 RESID 86 (S): N 117.009 117.009 119.906 -2.897 RESID 86 (S): HA 5.046 5.046 4.556 0.490 RESID 86 (S): C 174.473 174.473 175.089 -0.616 RESID 86 (S): CA 55.922 55.922 57.406 -1.484 RESID 86 (S): CB 64.385 64.385 64.202 0.183 RESID 86 (S): H 7.704 7.704 7.779 -0.075 RESID 87 (T): N 118.634 118.634 118.208 0.426 RESID 87 (T): HA 4.065 4.065 3.972 0.093 RESID 87 (T): C 176.047 176.047 175.239 0.808 RESID 87 (T): CA 64.983 64.983 64.273 0.710 RESID 87 (T): CB 68.045 68.045 68.757 -0.712 RESID 87 (T): H 8.711 8.711 8.543 0.169 RESID 88 (E): N 117.889 117.889 118.977 -1.088 RESID 88 (E): HA 3.881 3.881 4.167 -0.286 RESID 88 (E): C 177.146 177.146 177.218 -0.072 RESID 88 (E): CA 57.814 57.814 58.227 -0.413 RESID 88 (E): CB 28.050 28.050 28.447 -0.397 RESID 88 (E): H 8.152 8.152 8.531 -0.379 RESID 89 (E): N 115.617 115.617 117.642 -2.025 RESID 89 (E): HA 4.149 4.149 4.377 -0.228 RESID 89 (E): C 176.192 176.192 176.404 -0.212 RESID 89 (E): CA 56.133 56.133 56.777 -0.644 RESID 89 (E): CB 29.415 29.415 30.458 -1.043 RESID 89 (E): H 7.311 7.311 7.830 -0.519 RESID 90 (L): N 120.870 120.870 113.945 6.925 RESID 90 (L): HA 4.439 4.439 4.532 -0.093 RESID 90 (L): C 175.267 175.267 175.707 -0.440 RESID 90 (L): CA 53.504 53.504 55.000 -1.496 RESID 90 (L): CB 40.479 40.479 43.658 -3.179 RESID 90 (L): H 7.311 7.311 7.374 -0.063 RESID 91 (S): N 118.376 118.376 114.763 3.613 RESID 91 (S): HA 4.747 4.747 4.518 0.229 RESID 91 (S): C 173.332 173.332 172.210 1.122 RESID 91 (S): CA 56.314 56.314 58.704 -2.390 RESID 91 (S): CB 64.615 64.615 63.905 0.710 RESID 91 (S): H 8.221 8.221 7.795 0.426 RESID 92 (I): N 122.247 122.247 124.138 -1.891 RESID 92 (I): HA 4.537 4.537 4.448 0.089 RESID 92 (I): C 174.059 174.059 175.777 -1.718 RESID 92 (I): CA 59.881 59.881 58.873 1.008 RESID 92 (I): CB 37.820 37.820 42.619 -4.799 RESID 92 (I): H 8.570 8.570 8.067 0.503 RESID 93 (T): N 116.069 116.069 120.594 -4.525 RESID 93 (T): HA 4.580 4.580 4.093 0.487 RESID 93 (T): C 175.049 175.049 175.050 -0.001 RESID 93 (T): CA 58.988 58.988 64.651 -5.663 RESID 93 (T): CB 71.362 71.362 69.025 2.337 RESID 93 (T): H 7.224 7.224 8.670 -1.446 RESID 94 (R): N 116.595 116.595 119.481 -2.886 RESID 94 (R): HA 3.077 3.077 4.114 -1.037 RESID 94 (R): C 175.076 175.076 175.211 -0.135 RESID 94 (R): CA 57.119 57.119 57.197 -0.078 RESID 94 (R): CB 27.838 27.838 28.268 -0.430 RESID 94 (R): H 8.596 8.596 9.278 -0.682 RESID 95 (D): N 113.735 113.735 120.062 -6.327 RESID 95 (D): HA 4.765 4.765 4.835 -0.070 RESID 95 (D): C 175.876 175.876 176.721 -0.845 RESID 95 (D): CA 53.156 53.156 52.867 0.289 RESID 95 (D): CB 41.166 41.166 41.458 -0.292 RESID 95 (D): H 7.607 7.607 7.889 -0.282 RESID 96 (C): N 116.012 116.012 125.344 -9.332 RESID 96 (C): C 174.361 174.361 176.573 -2.212 RESID 96 (C): CA 56.562 56.562 62.575 -6.013 RESID 96 (C): CB 29.416 29.416 28.009 1.407 RESID 96 (C): H 7.094 7.094 8.931 -1.837 RESID 97 (E): N 123.087 123.087 119.694 3.393 RESID 97 (E): C 178.748 178.748 178.622 0.126 RESID 97 (E): CA 59.912 59.912 59.207 0.705 RESID 97 (E): CB 29.195 29.195 29.084 0.111 RESID 97 (E): H 9.003 9.003 8.159 0.844 RESID 98 (L): N 120.942 120.942 121.485 -0.543 RESID 98 (L): HA 3.614 3.614 4.117 -0.503 RESID 98 (L): C 177.796 177.796 178.759 -0.963 RESID 98 (L): CA 58.090 58.090 57.371 0.719 RESID 98 (L): CB 39.778 39.778 41.597 -1.819 RESID 98 (L): H 8.656 8.656 7.881 0.775 RESID 99 (Y): N 118.313 118.313 118.234 0.079 RESID 99 (Y): C 177.077 177.077 178.233 -1.156 RESID 99 (Y): CA 62.622 62.622 62.777 -0.155 RESID 99 (Y): CB 38.742 38.742 37.745 0.997 RESID 99 (Y): H 7.522 7.522 8.203 -0.681 RESID 100 (R): N 118.101 118.101 119.341 -1.240 RESID 100 (R): C 178.616 178.616 178.337 0.279 RESID 100 (R): CA 59.915 59.915 59.398 0.517 RESID 100 (R): CB 29.100 29.100 30.226 -1.126 RESID 100 (R): H 8.243 8.243 8.443 -0.200 RESID 101 (A): N 120.972 120.972 123.687 -2.715 RESID 101 (A): HA 4.145 4.145 4.226 -0.081 RESID 101 (A): C 181.359 181.359 179.630 1.729 RESID 101 (A): CA 55.057 55.057 54.978 0.079 RESID 101 (A): CB 17.543 17.543 18.399 -0.856 RESID 101 (A): H 8.352 8.352 7.825 0.527 RESID 102 (L): N 115.683 115.683 118.900 -3.217 RESID 102 (L): HA 4.333 4.333 3.493 0.840 RESID 102 (L): C 178.583 178.583 179.503 -0.920 RESID 102 (L): CA 57.634 57.634 58.353 -0.719 RESID 102 (L): CB 41.716 41.716 41.506 0.210 RESID 102 (L): H 7.960 7.960 8.276 -0.316 RESID 103 (N): N 118.957 118.957 117.121 1.836 RESID 103 (N): C 177.470 177.470 177.863 -0.393 RESID 103 (N): CA 56.974 56.974 56.381 0.593 RESID 103 (N): CB 38.140 38.140 38.483 -0.343 RESID 103 (N): H 9.301 9.301 8.335 0.966 RESID 104 (M): N 113.763 113.763 119.509 -5.746 RESID 104 (M): CA 57.362 57.362 57.637 -0.275 RESID 104 (M): CB 31.895 31.895 32.528 -0.633 RESID 104 (M): H 8.332 8.332 8.115 0.217 RESID 105 (H): N 116.024 116.024 115.885 0.139 RESID 105 (H): HA 3.764 3.764 4.286 -0.522 RESID 105 (H): C 176.939 176.939 177.371 -0.432 RESID 105 (H): CA 59.069 59.069 58.627 0.442 RESID 105 (H): H 7.156 7.156 8.175 -1.019 RESID 106 (Y): N 113.161 113.161 118.314 -5.153 RESID 106 (Y): C 173.767 173.767 175.771 -2.004 RESID 106 (Y): CA 58.488 58.488 59.822 -1.334 RESID 106 (Y): CB 38.225 38.225 39.481 -1.256 RESID 106 (Y): H 7.204 7.204 8.121 -0.917 RESID 107 (N): N 118.875 118.875 113.499 5.376 RESID 107 (N): HA 3.922 3.922 4.728 -0.806 RESID 107 (N): C 175.815 175.815 173.328 2.487 RESID 107 (N): CA 51.233 51.233 52.955 -1.722 RESID 107 (N): CB 38.142 38.142 39.582 -1.440 RESID 107 (N): H 8.127 8.127 8.361 -0.234 RESID 108 (K): N 122.850 122.850 126.620 -3.770 RESID 108 (K): HA 3.954 3.954 4.224 -0.270 RESID 108 (K): C 177.586 177.586 176.066 1.520 RESID 108 (K): CA 59.749 59.749 56.828 2.921 RESID 108 (K): CB 31.498 31.498 30.655 0.843 RESID 108 (K): H 7.772 7.772 8.798 -1.026 RESID 109 (A): N 118.054 118.054 126.125 -8.071 RESID 109 (A): HA 4.137 4.137 4.233 -0.096 RESID 109 (A): C 177.889 177.889 176.639 1.250 RESID 109 (A): CA 52.299 52.299 52.205 0.095 RESID 109 (A): CB 17.787 17.787 19.023 -1.236 RESID 109 (A): H 8.307 8.307 8.097 0.210 RESID 110 (N): N 115.542 115.542 120.209 -4.667 RESID 110 (N): HA 4.480 4.480 4.660 -0.180 RESID 110 (N): C 174.277 174.277 176.413 -2.136 RESID 110 (N): CA 53.504 53.504 53.691 -0.187 RESID 110 (N): CB 37.283 37.283 38.692 -1.409 RESID 110 (N): H 8.353 8.353 8.296 0.057 RESID 111 (D): N 114.692 114.692 126.792 -12.100 RESID 111 (D): HA 4.485 4.485 4.449 0.036 RESID 111 (D): C 174.868 174.868 177.125 -2.257 RESID 111 (D): CA 53.227 53.227 57.128 -3.901 RESID 111 (D): CB 39.228 39.228 40.977 -1.749 RESID 111 (D): H 8.297 8.297 8.407 -0.110 RESID 112 (F): N 120.927 120.927 116.685 4.242 RESID 112 (F): HA 4.752 4.752 4.549 0.203 RESID 112 (F): C 174.633 174.633 175.669 -1.036 RESID 112 (F): CA 56.346 56.346 58.933 -2.587 RESID 112 (F): H 7.784 7.784 8.237 -0.453 RESID 113 (E): N 128.111 128.111 114.939 13.172 RESID 113 (E): HA 4.011 4.011 4.368 -0.357 RESID 113 (E): C 173.502 173.502 176.220 -2.718 RESID 113 (E): CA 55.100 55.100 57.123 -2.023 RESID 113 (E): H 7.752 7.752 8.124 -0.372 RESID 114 (V): N 129.326 129.326 112.737 16.589 RESID 114 (V): HA 3.241 3.241 4.198 -0.957 RESID 114 (V): CA 60.838 60.838 62.401 -1.563 RESID 114 (V): CB 32.609 32.609 31.310 1.299 RESID 114 (V): H 8.008 8.008 8.253 -0.245 RESID 115 (P): HA 4.429 4.429 4.603 -0.174 RESID 115 (P): C 177.421 177.421 177.838 -0.417 RESID 115 (P): CA 61.882 61.882 62.027 -0.145 RESID 115 (P): CB 30.974 30.974 32.616 -1.642 RESID 116 (E): N 123.936 123.936 121.005 2.931 RESID 116 (E): C 179.034 179.034 178.952 0.082 RESID 116 (E): CA 58.913 58.913 60.367 -1.454 RESID 116 (E): CB 28.378 28.378 29.113 -0.735 RESID 116 (E): H 8.757 8.757 8.680 0.077 RESID 117 (R): N 116.943 116.943 119.073 -2.130 RESID 117 (R): C 177.570 177.570 178.468 -0.898 RESID 117 (R): CA 57.033 57.033 59.223 -2.190 RESID 117 (R): CB 28.172 28.172 29.394 -1.222 RESID 117 (R): H 8.733 8.733 8.263 0.470 RESID 118 (F): N 117.528 117.528 116.872 0.656 RESID 118 (F): HA 4.137 4.137 4.311 -0.174 RESID 118 (F): C 176.992 176.992 178.367 -1.375 RESID 118 (F): CA 61.627 61.627 60.050 1.577 RESID 118 (F): CB 37.386 37.386 38.084 -0.698 RESID 118 (F): H 7.606 7.606 7.505 0.101 RESID 119 (L): N 118.483 118.483 119.885 -1.402 RESID 119 (L): HA 3.684 3.684 4.078 -0.394 RESID 119 (L): C 178.802 178.802 178.956 -0.154 RESID 119 (L): CA 59.875 59.875 56.974 2.901 RESID 119 (L): CB 39.453 39.453 40.498 -1.045 RESID 119 (L): H 7.248 7.248 7.626 -0.378 RESID 120 (E): N 117.870 117.870 121.257 -3.387 RESID 120 (E): C 179.932 179.932 179.402 0.530 RESID 120 (E): CA 59.150 59.150 59.538 -0.388 RESID 120 (E): CB 28.878 28.878 29.748 -0.870 RESID 120 (E): H 7.423 7.423 8.261 -0.838 RESID 121 (V): N 120.777 120.777 120.306 0.471 RESID 121 (V): HA 3.545 3.545 3.655 -0.110 RESID 121 (V): C 179.302 179.302 177.783 1.519 RESID 121 (V): CA 66.875 66.875 67.176 -0.301 RESID 121 (V): CB 30.823 30.823 31.721 -0.898 RESID 121 (V): H 8.313 8.313 8.209 0.104 RESID 122 (A): N 127.029 127.029 121.576 5.453 RESID 122 (A): HA 4.251 4.251 4.094 0.157 RESID 122 (A): C 178.366 178.366 179.543 -1.177 RESID 122 (A): CA 54.748 54.748 55.611 -0.863 RESID 122 (A): CB 16.565 16.565 18.114 -1.549 RESID 122 (A): H 8.896 8.896 8.031 0.865 RESID 123 (Q): N 119.887 119.887 119.824 0.063 RESID 123 (Q): C 177.908 177.908 178.531 -0.623 RESID 123 (Q): CA 60.671 60.671 58.825 1.846 RESID 123 (Q): H 8.349 8.349 7.927 0.422 RESID 124 (I): N 120.632 120.632 118.282 2.350 RESID 124 (I): HA 3.651 3.651 3.890 -0.239 RESID 124 (I): C 178.703 178.703 178.488 0.215 RESID 124 (I): CA 65.945 65.945 64.857 1.088 RESID 124 (I): H 8.204 8.204 8.277 -0.073 RESID 125 (T): N 115.084 115.084 116.722 -1.638 RESID 125 (T): C 175.568 175.568 176.185 -0.617 RESID 125 (T): CA 67.872 67.872 66.822 1.050 RESID 125 (T): H 8.399 8.399 8.302 0.097 RESID 126 (L): N 125.011 125.011 122.149 2.862 RESID 126 (L): HA 4.085 4.085 4.447 -0.362 RESID 126 (L): C 178.559 178.559 178.201 0.358 RESID 126 (L): CA 58.843 58.843 57.748 1.095 RESID 126 (L): CB 41.421 41.421 41.831 -0.410 RESID 126 (L): H 8.728 8.728 8.083 0.645 RESID 127 (R): N 117.076 117.076 119.978 -2.902 RESID 127 (R): HA 3.929 3.929 3.883 0.046 RESID 127 (R): C 177.984 177.984 178.335 -0.351 RESID 127 (R): CA 60.685 60.685 60.206 0.478 RESID 127 (R): CB 28.079 28.079 30.084 -2.005 RESID 127 (R): H 8.213 8.213 8.353 -0.140 RESID 128 (E): N 118.617 118.617 118.804 -0.187 RESID 128 (E): HA 4.147 4.147 4.191 -0.044 RESID 128 (E): C 181.150 181.150 179.420 1.730 RESID 128 (E): CA 59.508 59.508 59.183 0.325 RESID 128 (E): H 8.478 8.478 7.983 0.495 RESID 129 (F): N 119.267 119.267 120.516 -1.249 RESID 129 (F): HA 4.104 4.104 4.351 -0.247 RESID 129 (F): C 177.170 177.170 177.660 -0.490 RESID 129 (F): CA 63.694 63.694 61.333 2.361 RESID 129 (F): H 8.570 8.570 8.366 0.204 RESID 130 (F): N 118.739 118.739 119.913 -1.174 RESID 130 (F): HA 3.884 3.884 4.000 -0.116 RESID 130 (F): C 175.860 175.860 177.222 -1.362 RESID 130 (F): CA 62.819 62.819 62.109 0.710 RESID 130 (F): H 8.740 8.740 8.676 0.064 RESID 131 (N): N 116.028 116.028 117.980 -1.952 RESID 131 (N): HA 4.373 4.373 4.405 -0.032 RESID 131 (N): C 178.228 178.228 177.720 0.508 RESID 131 (N): CA 55.150 55.150 56.214 -1.064 RESID 131 (N): H 8.864 8.864 8.453 0.411 RESID 132 (A): N 120.922 120.922 122.920 -1.998 RESID 132 (A): HA 4.020 4.020 4.070 -0.050 RESID 132 (A): C 178.515 178.515 179.884 -1.369 RESID 132 (A): CA 54.924 54.924 55.132 -0.208 RESID 132 (A): CB 18.441 18.441 18.576 -0.135 RESID 132 (A): H 7.745 7.745 7.931 -0.186 RESID 133 (I): N 118.200 118.200 119.182 -0.982 RESID 133 (I): HA 3.235 3.235 3.699 -0.464 RESID 133 (I): C 180.606 180.606 177.854 2.752 RESID 133 (I): CA 65.215 65.215 64.551 0.664 RESID 133 (I): CB 38.291 38.291 37.784 0.507 RESID 133 (I): H 7.999 7.999 7.851 0.148 RESID 134 (I): N 122.564 122.564 119.671 2.893 RESID 134 (I): HA 3.788 3.788 3.600 0.188 RESID 134 (I): C 177.215 177.215 176.860 0.355 RESID 134 (I): CA 63.584 63.584 63.364 0.220 RESID 134 (I): CB 35.636 35.636 37.131 -1.495 RESID 134 (I): H 8.670 8.670 8.017 0.653 RESID 135 (A): N 119.989 119.989 121.462 -1.473 RESID 135 (A): HA 4.357 4.357 4.131 0.226 RESID 135 (A): C 177.786 177.786 177.858 -0.072 RESID 135 (A): CA 51.521 51.521 53.686 -2.165 RESID 135 (A): CB 18.839 18.839 19.914 -1.075 RESID 135 (A): H 6.898 6.898 7.956 -1.058 RESID 136 (G): N 107.682 107.682 103.314 4.368 RESID 136 (G): C 176.324 176.324 173.958 2.366 RESID 136 (G): CA 45.469 45.469 44.411 1.058 RESID 136 (G): H 7.913 7.913 7.551 0.362 RESID 137 (K): N 117.213 117.213 119.479 -2.266 RESID 137 (K): HA 4.004 4.004 3.590 0.414 RESID 137 (K): C 176.616 176.616 176.171 0.445 RESID 137 (K): CA 57.499 57.499 57.439 0.060 RESID 137 (K): CB 30.927 30.927 31.447 -0.520 RESID 137 (K): H 8.312 8.312 8.140 0.172 RESID 138 (D): N 113.545 113.545 117.889 -4.344 RESID 138 (D): HA 3.061 3.061 4.383 -1.322 RESID 138 (D): C 174.698 174.698 177.022 -2.324 RESID 138 (D): CA 53.694 53.694 56.748 -3.054 RESID 138 (D): CB 36.008 36.008 40.837 -4.829 RESID 138 (D): H 8.465 8.465 8.687 -0.222 RESID 139 (V): N 115.191 115.191 112.683 2.508 RESID 139 (V): HA 3.886 3.886 4.316 -0.430 RESID 139 (V): C 175.889 175.889 176.147 -0.258 RESID 139 (V): CA 62.793 62.793 60.538 2.256 RESID 139 (V): CB 30.662 30.662 30.900 -0.238 RESID 139 (V): H 6.610 6.610 7.273 -0.663 RESID 140 (D): N 123.363 123.363 123.045 0.318 RESID 140 (D): C 175.234 175.234 176.048 -0.814 RESID 140 (D): CA 50.221 50.221 59.190 -8.969 RESID 140 (D): CB 42.254 42.254 39.677 2.577 RESID 140 (D): H 7.553 7.553 7.952 -0.399 RESID 141 (P): HA 4.682 4.682 4.376 0.306 RESID 141 (P): C 178.678 178.678 178.316 0.362 RESID 141 (P): CA 64.532 64.532 65.344 -0.812 RESID 141 (P): CB 31.331 31.331 31.531 -0.200 RESID 142 (S): N 114.421 114.421 112.411 2.010 RESID 142 (S): HA 4.565 4.565 4.626 -0.061 RESID 142 (S): C 176.524 176.524 176.882 -0.358 RESID 142 (S): CA 58.711 58.711 59.739 -1.028 RESID 142 (S): CB 62.783 62.783 63.485 -0.702 RESID 142 (S): H 8.703 8.703 7.978 0.725 RESID 143 (W): N 123.598 123.598 122.672 0.926 RESID 143 (W): HA 4.136 4.136 4.295 -0.159 RESID 143 (W): C 177.113 177.113 176.947 0.166 RESID 143 (W): CA 59.803 59.803 59.997 -0.194 RESID 143 (W): CB 26.364 26.364 28.151 -1.787 RESID 143 (W): H 8.374 8.374 8.807 -0.433 RESID 144 (K): N 119.293 119.293 119.396 -0.103 RESID 144 (K): HA 2.719 2.719 3.056 -0.337 RESID 144 (K): C 177.243 177.243 177.942 -0.699 RESID 144 (K): CA 58.851 58.851 58.889 -0.038 RESID 144 (K): CB 29.373 29.373 30.901 -1.528 RESID 144 (K): H 7.196 7.196 7.460 -0.264 RESID 145 (K): N 116.440 116.440 120.218 -3.778 RESID 145 (K): HA 3.490 3.490 3.898 -0.408 RESID 145 (K): C 179.149 179.149 178.494 0.655 RESID 145 (K): CA 59.271 59.271 59.218 0.053 RESID 145 (K): CB 30.521 30.521 32.146 -1.625 RESID 145 (K): H 7.389 7.389 7.873 -0.484 RESID 146 (A): N 118.582 118.582 122.718 -4.136 RESID 146 (A): HA 3.932 3.932 4.000 -0.068 RESID 146 (A): C 179.968 179.968 179.472 0.496 RESID 146 (A): CA 54.241 54.241 55.180 -0.939 RESID 146 (A): CB 17.689 17.689 18.365 -0.676 RESID 146 (A): H 7.112 7.112 7.809 -0.697 RESID 147 (I): N 118.537 118.537 119.796 -1.259 RESID 147 (I): HA 3.642 3.642 3.488 0.154 RESID 147 (I): C 178.919 178.919 177.934 0.985 RESID 147 (I): CA 64.418 64.418 64.828 -0.410 RESID 147 (I): CB 36.519 36.519 37.091 -0.572 RESID 147 (I): H 6.734 6.734 7.987 -1.253 RESID 148 (Y): N 121.033 121.033 118.134 2.899 RESID 148 (Y): HA 4.489 4.489 4.160 0.329 RESID 148 (Y): C 178.348 178.348 178.741 -0.393 RESID 148 (Y): CA 57.389 57.389 58.826 -1.437 RESID 148 (Y): CB 35.280 35.280 36.688 -1.408 RESID 148 (Y): H 8.126 8.126 7.822 0.304 RESID 149 (K): N 114.484 114.484 120.780 -6.296 RESID 149 (K): C 178.051 178.051 179.190 -1.139 RESID 149 (K): CA 59.036 59.036 59.237 -0.201 RESID 149 (K): CB 31.575 31.575 32.873 -1.298 RESID 149 (K): H 7.364 7.364 7.960 -0.596 RESID 150 (V): N 117.812 117.812 116.118 1.694 RESID 150 (V): HA 3.770 3.770 3.848 -0.078 RESID 150 (V): C 178.786 178.786 177.749 1.037 RESID 150 (V): CA 65.070 65.070 65.884 -0.814 RESID 150 (V): CB 29.515 29.515 31.878 -2.363 RESID 150 (V): H 7.254 7.254 7.800 -0.546 RESID 151 (I): N 117.884 117.884 115.063 2.821 RESID 151 (I): C 180.539 180.539 177.362 3.177 RESID 151 (I): CA 61.490 61.490 62.610 -1.120 RESID 151 (I): CB 33.994 33.994 38.534 -4.540 RESID 151 (I): H 8.154 8.154 8.142 0.012 RESID 152 (C): N 118.649 118.649 119.805 -1.156 RESID 152 (C): HA 4.153 4.153 5.049 -0.896 RESID 152 (C): C 174.888 174.888 176.046 -1.158 RESID 152 (C): CA 61.052 61.052 58.915 2.137 RESID 152 (C): CB 36.364 36.364 27.761 8.603 RESID 152 (C): H 8.711 8.711 8.073 0.638 RESID 153 (K): N 118.498 118.498 119.836 -1.338 RESID 153 (K): C 177.389 177.389 177.725 -0.336 RESID 153 (K): CA 56.243 56.243 57.975 -1.732 RESID 153 (K): CB 31.343 31.343 32.413 -1.070 RESID 153 (K): H 6.782 6.782 7.857 -1.075 RESID 154 (L): N 117.318 117.318 116.748 0.570 RESID 154 (L): HA 4.576 4.576 4.289 0.287 RESID 154 (L): C 177.161 177.161 177.465 -0.304 RESID 154 (L): CA 53.782 53.782 55.578 -1.796 RESID 154 (L): CB 40.881 40.881 42.956 -2.075 RESID 154 (L): H 7.616 7.616 7.272 0.344 RESID 155 (D): N 121.564 121.564 118.873 2.691 RESID 155 (D): C 177.094 177.094 175.695 1.399 RESID 155 (D): CA 55.732 55.732 54.073 1.659 RESID 155 (D): CB 40.139 40.139 41.581 -1.442 RESID 155 (D): H 7.582 7.582 7.760 -0.178 RESID 156 (S): N 117.352 117.352 112.496 4.856 RESID 156 (S): HA 4.818 4.818 4.641 0.177 RESID 156 (S): C 173.409 173.409 173.600 -0.191 RESID 156 (S): CA 57.073 57.073 57.117 -0.044 RESID 156 (S): CB 65.150 65.150 66.457 -1.307 RESID 156 (S): H 8.846 8.846 8.280 0.566 RESID 157 (E): N 120.688 120.688 121.150 -0.462 RESID 157 (E): HA 4.038 4.038 4.527 -0.489 RESID 157 (E): C 176.332 176.332 176.823 -0.491 RESID 157 (E): CA 56.464 56.464 55.142 1.322 RESID 157 (E): CB 29.206 29.206 30.488 -1.282 RESID 157 (E): H 8.356 8.356 8.408 -0.052 RESID 158 (V): N 126.906 126.906 117.794 9.112 RESID 158 (V): HA 3.449 3.449 4.313 -0.864 RESID 158 (V): C 176.382 176.382 174.595 1.787 RESID 158 (V): CA 59.584 59.584 60.531 -0.947 RESID 158 (V): CB 31.160 31.160 31.583 -0.423 RESID 158 (V): H 8.561 8.561 8.256 0.305 RESID 159 (P): HA 4.403 4.403 4.256 0.147 RESID 159 (P): C 176.757 176.757 176.403 0.354 RESID 159 (P): CA 63.845 63.845 63.203 0.642 RESID 159 (P): CB 32.106 32.106 31.898 0.208 RESID 160 (E): N 122.904 122.904 120.711 2.193 RESID 160 (E): HA 4.008 4.008 4.051 -0.043 RESID 160 (E): C 179.132 179.132 176.299 2.833 RESID 160 (E): CA 59.407 59.407 57.657 1.750 RESID 160 (E): CB 28.991 28.991 29.805 -0.814 RESID 160 (E): H 8.650 8.650 8.447 0.203 RESID 161 (I): N 119.782 119.782 119.003 0.779 RESID 161 (I): HA 4.146 4.146 4.260 -0.114 RESID 161 (I): C 176.176 176.176 174.979 1.197 RESID 161 (I): CA 62.034 62.034 60.151 1.883 RESID 161 (I): CB 37.113 37.113 39.063 -1.950 RESID 161 (I): H 8.448 8.448 7.532 0.916 RESID 162 (F): N 117.594 117.594 125.633 -8.039 RESID 162 (F): C 176.115 176.115 177.293 -1.178 RESID 162 (F): CA 61.009 61.009 60.147 0.862 RESID 162 (F): CB 38.394 38.394 39.188 -0.794 RESID 162 (F): H 8.145 8.145 8.785 -0.640 RESID 163 (K): N 116.083 116.083 119.724 -3.641 RESID 163 (K): C 178.196 178.196 176.363 1.833 RESID 163 (K): CA 58.136 58.136 58.264 -0.128 RESID 163 (K): CB 31.694 31.694 32.678 -0.985 RESID 163 (K): H 8.232 8.232 8.302 -0.070 RESID 164 (S): N 113.680 113.680 108.772 4.908 RESID 164 (S): CA 55.205 55.205 56.233 -1.028 RESID 164 (S): CB 63.265 63.265 65.047 -1.782 RESID 164 (S): H 7.708 7.708 7.607 0.101 RESID 165 (P): HA 4.580 4.580 4.307 0.273 RESID 165 (P): C 177.541 177.541 176.809 0.732 RESID 165 (P): CA 63.950 63.950 64.316 -0.366 RESID 165 (P): CB 30.686 30.686 31.756 -1.070 RESID 166 (N): N 116.304 116.304 114.308 1.996 RESID 166 (N): HA 5.029 5.029 4.612 0.417 RESID 166 (N): C 175.811 175.811 176.897 -1.086 RESID 166 (N): CA 51.962 51.962 54.249 -2.287 RESID 166 (N): CB 37.915 37.915 37.661 0.254 RESID 166 (N): H 8.216 8.216 8.518 -0.302 RESID 167 (C): N 116.078 116.078 121.230 -5.152 RESID 167 (C): HA 4.011 4.011 4.258 -0.247 RESID 167 (C): C 175.057 175.057 176.580 -1.523 RESID 167 (C): CA 59.816 59.816 61.627 -1.811 RESID 167 (C): CB 27.446 27.446 26.995 0.451 RESID 167 (C): H 7.246 7.246 7.850 -0.604 RESID 168 (L): N 120.082 120.082 119.731 0.351 RESID 168 (L): HA 3.880 3.880 4.247 -0.367 RESID 168 (L): C 178.541 178.541 178.351 0.190 RESID 168 (L): CA 57.734 57.734 57.004 0.730 RESID 168 (L): CB 38.825 38.825 40.043 -1.218 RESID 168 (L): H 8.451 8.451 7.922 0.529 RESID 169 (Q): N 116.700 116.700 120.072 -3.372 RESID 169 (Q): HA 4.064 4.064 3.866 0.198 RESID 169 (Q): C 177.378 177.378 177.596 -0.218 RESID 169 (Q): CA 57.675 57.675 58.653 -0.978 RESID 169 (Q): CB 27.710 27.710 28.060 -0.350 RESID 169 (Q): H 7.665 7.665 7.738 -0.073 RESID 170 (E): N 116.701 116.701 118.412 -1.711 RESID 170 (E): HA 4.214 4.214 4.183 0.031 RESID 170 (E): C 177.730 177.730 178.260 -0.530 RESID 170 (E): CA 56.899 56.899 58.865 -1.966 RESID 170 (E): H 7.405 7.405 7.889 -0.484 RESID 171 (L): N 118.021 118.021 115.430 2.591 RESID 171 (L): HA 4.209 4.209 4.464 -0.255 RESID 171 (L): C 177.005 177.005 177.578 -0.573 RESID 171 (L): CA 55.870 55.870 56.327 -0.457 RESID 171 (L): CB 43.680 43.680 42.103 1.577 RESID 171 (L): H 7.823 7.823 7.415 0.408 RESID 172 (L): N 117.580 117.580 120.226 -2.646 RESID 172 (L): HA 4.571 4.571 4.272 0.299 RESID 172 (L): C 176.411 176.411 175.167 1.244 RESID 172 (L): CA 53.972 53.972 54.769 -0.797 RESID 172 (L): CB 40.483 40.483 40.073 0.410 RESID 172 (L): H 7.306 7.306 7.581 -0.275 RESID 173 (H): N 123.310 123.310 121.016 2.294 RESID 173 (H): C 179.022 179.022 174.985 4.037 RESID 173 (H): CA 56.693 56.693 56.124 0.569 RESID 173 (H): CB 29.371 29.371 31.312 -1.941 RESID 173 (H): H 8.028 8.028 8.295 -0.267 N HA C CA CB H RESID 13 (M): -3.765 ----- -0.502 -1.515 -0.186 -0.216 RESID 14 (Q): 5.596 0.408 0.522 -2.024 2.518 0.441 RESID 15 (E): 3.633 ----- -1.817 -2.491 -0.068 0.261 RESID 16 (G): 3.220 ----- -0.981 -0.716 ----- -0.333 RESID 17 (L): -0.387 ----- 2.229 -0.673 -0.276 0.645 RESID 18 (S): 8.523 ----- ----- -1.849 1.161 2.944 RESID 19 (P): ----- ----- -2.006 ----- ----- ----- RESID 20 (N): 4.536 ----- ----- ----- ----- -0.506 RESID 25 (A): ----- ----- ----- ----- -0.458 ----- RESID 26 (K): 0.403 ----- ----- -2.631 ----- -1.183 RESID 31 (Y): ----- 0.101 -1.214 3.256 ----- ----- RESID 32 (T): -5.752 -0.227 -3.346 -6.075 -0.243 0.588 RESID 33 (R): 7.743 ----- 1.233 0.690 -2.783 1.959 RESID 34 (Y): -0.470 ----- ----- -2.566 ----- 0.686 RESID 35 (P): ----- ----- 0.047 ----- ----- ----- RESID 36 (S): -4.560 ----- 2.376 2.865 ----- -0.323 RESID 37 (S): 1.887 ----- 1.195 0.351 5.369 -0.239 RESID 38 (N): -6.632 -0.141 0.674 -0.090 -1.459 0.686 RESID 39 (M): 3.232 0.471 0.408 0.637 -0.346 0.383 RESID 40 (L): -4.462 -0.327 0.171 -0.447 -1.470 -0.085 RESID 41 (K): -0.491 -0.706 -0.063 -0.106 -1.471 -0.267 RESID 42 (T): -2.220 0.080 -1.111 -1.009 -0.775 -0.506 RESID 43 (Y): -1.037 -0.167 -2.455 3.521 -0.342 0.422 RESID 44 (F): 3.056 0.151 0.521 -0.078 -0.728 0.015 RESID 45 (S): -1.801 0.052 -1.054 0.810 -0.963 0.025 RESID 46 (D): -3.376 -0.006 -1.077 -1.970 -2.249 1.394 RESID 47 (V): 0.898 0.262 -0.276 -1.482 0.808 0.037 RESID 48 (K): -2.184 0.318 -0.419 -0.447 0.171 0.270 RESID 49 (F): 2.283 -0.373 -0.392 1.655 -0.195 1.068 RESID 50 (N): -5.316 ----- 1.077 -0.070 ----- -0.977 RESID 51 (R): -2.000 ----- ----- -0.081 ----- -0.982 RESID 52 (C): 0.533 -0.034 1.030 -0.549 ----- -0.530 RESID 53 (I): 5.402 -0.155 0.296 -0.135 0.438 0.441 RESID 54 (T): ----- ----- -0.570 0.161 ----- ----- RESID 55 (S): -2.317 ----- ----- ----- ----- -0.148 RESID 56 (Q): ----- ----- 2.139 ----- ----- ----- RESID 57 (L): -3.857 1.687 0.497 -1.962 -4.465 0.622 RESID 58 (I): 4.499 1.260 -0.431 -2.687 -6.625 0.302 RESID 59 (K): -0.200 ----- -0.982 -1.569 7.412 -0.276 RESID 60 (W): -0.782 -0.731 -1.161 0.629 3.296 -0.245 RESID 61 (F): 1.288 0.074 ----- 1.014 ----- -0.707 RESID 62 (S): 5.409 ----- 1.203 -6.125 ----- 0.336 RESID 63 (N): -5.753 ----- -0.578 3.836 ----- -0.223 RESID 64 (F): -8.828 ----- ----- -5.419 ----- -1.400 RESID 65 (R): -2.128 ----- ----- 0.631 ----- -0.471 RESID 66 (E): 2.369 0.433 -4.329 0.763 ----- -1.092 RESID 67 (F): -10.120 ----- -1.398 -0.325 ----- -1.304 RESID 68 (Y): -1.539 ----- -0.480 0.040 ----- -1.164 RESID 69 (Y): -3.893 0.087 2.882 -0.111 ----- 0.755 RESID 70 (I): 7.512 0.370 1.544 2.819 0.283 0.387 RESID 71 (Q): -2.661 0.356 0.412 -0.430 ----- 0.126 RESID 72 (M): -0.891 -0.021 -1.162 -0.083 ----- 0.139 RESID 73 (E): -2.006 -0.046 -1.224 0.978 ----- -0.359 RESID 74 (K): -1.728 -0.032 0.853 1.105 ----- 0.436 RESID 75 (Y): -1.380 -0.247 0.330 4.178 ----- 0.637 RESID 76 (A): 4.328 0.166 -0.341 1.033 0.390 0.250 RESID 77 (R): -3.907 0.120 1.110 0.665 ----- 0.321 RESID 78 (Q): 1.646 -0.149 -0.911 -0.202 -0.841 0.128 RESID 79 (A): -2.459 0.250 0.341 -0.354 -1.557 -0.154 RESID 80 (I): -0.439 0.378 3.168 -0.154 -0.449 -0.143 RESID 81 (N): 3.509 0.032 -0.505 -0.132 -1.006 0.204 RESID 82 (D): 1.375 0.115 -0.414 -0.099 -1.558 0.278 RESID 83 (G): 1.062 ----- -0.114 0.257 ----- -0.152 RESID 84 (V): 1.733 -0.207 1.179 0.867 -2.069 0.606 RESID 85 (T): -0.304 0.031 -0.324 -0.659 0.483 0.600 RESID 86 (S): -2.897 0.490 -0.616 -1.484 0.183 -0.075 RESID 87 (T): 0.426 0.093 0.808 0.710 -0.712 0.169 RESID 88 (E): -1.088 -0.286 -0.072 -0.413 -0.397 -0.379 RESID 89 (E): -2.025 -0.228 -0.212 -0.644 -1.043 -0.519 RESID 90 (L): 6.925 -0.093 -0.440 -1.496 -3.179 -0.063 RESID 91 (S): 3.613 0.229 1.122 -2.390 0.710 0.426 RESID 92 (I): -1.891 0.089 -1.718 1.008 -4.799 0.503 RESID 93 (T): -4.525 0.487 -0.001 -5.663 2.337 -1.446 RESID 94 (R): -2.886 -1.037 -0.135 -0.078 -0.430 -0.682 RESID 95 (D): -6.327 -0.070 -0.845 0.289 -0.292 -0.282 RESID 96 (C): -9.332 ----- -2.212 -6.013 1.407 -1.837 RESID 97 (E): 3.393 ----- 0.126 0.705 0.111 0.844 RESID 98 (L): -0.543 -0.503 -0.963 0.719 -1.819 0.775 RESID 99 (Y): 0.079 ----- -1.156 -0.155 0.997 -0.681 RESID 100 (R): -1.240 ----- 0.279 0.517 -1.126 -0.200 RESID 101 (A): -2.715 -0.081 1.729 0.079 -0.856 0.527 RESID 102 (L): -3.217 0.840 -0.920 -0.719 0.210 -0.316 RESID 103 (N): 1.836 ----- -0.393 0.593 -0.343 0.966 RESID 104 (M): -5.746 ----- ----- -0.275 -0.633 0.217 RESID 105 (H): 0.139 -0.522 -0.432 0.442 ----- -1.019 RESID 106 (Y): -5.153 ----- -2.004 -1.334 -1.256 -0.917 RESID 107 (N): 5.376 -0.806 2.487 -1.722 -1.440 -0.234 RESID 108 (K): -3.770 -0.270 1.520 2.921 0.843 -1.026 RESID 109 (A): -8.071 -0.096 1.250 0.095 -1.236 0.210 RESID 110 (N): -4.667 -0.180 -2.136 -0.187 -1.409 0.057 RESID 111 (D): -12.100 0.036 -2.257 -3.901 -1.749 -0.110 RESID 112 (F): 4.242 0.203 -1.036 -2.587 ----- -0.453 RESID 113 (E): 13.172 -0.357 -2.718 -2.023 ----- -0.372 RESID 114 (V): 16.589 -0.957 ----- -1.563 1.299 -0.245 RESID 115 (P): ----- -0.174 -0.417 -0.145 -1.642 ----- RESID 116 (E): 2.931 ----- 0.082 -1.454 -0.735 0.077 RESID 117 (R): -2.130 ----- -0.898 -2.190 -1.222 0.470 RESID 118 (F): 0.656 -0.174 -1.375 1.577 -0.698 0.101 RESID 119 (L): -1.402 -0.394 -0.154 2.901 -1.045 -0.378 RESID 120 (E): -3.387 ----- 0.530 -0.388 -0.870 -0.838 RESID 121 (V): 0.471 -0.110 1.519 -0.301 -0.898 0.104 RESID 122 (A): 5.453 0.157 -1.177 -0.863 -1.549 0.865 RESID 123 (Q): 0.063 ----- -0.623 1.846 ----- 0.422 RESID 124 (I): 2.350 -0.239 0.215 1.088 ----- -0.073 RESID 125 (T): -1.638 ----- -0.617 1.050 ----- 0.097 RESID 126 (L): 2.862 -0.362 0.358 1.095 -0.410 0.645 RESID 127 (R): -2.902 0.046 -0.351 0.478 -2.005 -0.140 RESID 128 (E): -0.187 -0.044 1.730 0.325 ----- 0.495 RESID 129 (F): -1.249 -0.247 -0.490 2.361 ----- 0.204 RESID 130 (F): -1.174 -0.116 -1.362 0.710 ----- 0.064 RESID 131 (N): -1.952 -0.032 0.508 -1.064 ----- 0.411 RESID 132 (A): -1.998 -0.050 -1.369 -0.208 -0.135 -0.186 RESID 133 (I): -0.982 -0.464 2.752 0.664 0.507 0.148 RESID 134 (I): 2.893 0.188 0.355 0.220 -1.495 0.653 RESID 135 (A): -1.473 0.226 -0.072 -2.165 -1.075 -1.058 RESID 136 (G): 4.368 ----- 2.366 1.058 ----- 0.362 RESID 137 (K): -2.266 0.414 0.445 0.060 -0.520 0.172 RESID 138 (D): -4.344 -1.322 -2.324 -3.054 -4.829 -0.222 RESID 139 (V): 2.508 -0.430 -0.258 2.256 -0.238 -0.663 RESID 140 (D): 0.318 ----- -0.814 -8.969 2.577 -0.399 RESID 141 (P): ----- 0.306 0.362 -0.812 -0.200 ----- RESID 142 (S): 2.010 -0.061 -0.358 -1.028 -0.702 0.725 RESID 143 (W): 0.926 -0.159 0.166 -0.194 -1.787 -0.433 RESID 144 (K): -0.103 -0.337 -0.699 -0.038 -1.528 -0.264 RESID 145 (K): -3.778 -0.408 0.655 0.053 -1.625 -0.484 RESID 146 (A): -4.136 -0.068 0.496 -0.939 -0.676 -0.697 RESID 147 (I): -1.259 0.154 0.985 -0.410 -0.572 -1.253 RESID 148 (Y): 2.899 0.329 -0.393 -1.437 -1.408 0.304 RESID 149 (K): -6.296 ----- -1.139 -0.201 -1.298 -0.596 RESID 150 (V): 1.694 -0.078 1.037 -0.814 -2.363 -0.546 RESID 151 (I): 2.821 ----- 3.177 -1.120 -4.540 0.012 RESID 152 (C): -1.156 -0.896 -1.158 2.137 8.603 0.638 RESID 153 (K): -1.338 ----- -0.336 -1.732 -1.070 -1.075 RESID 154 (L): 0.570 0.287 -0.304 -1.796 -2.075 0.344 RESID 155 (D): 2.691 ----- 1.399 1.659 -1.442 -0.178 RESID 156 (S): 4.856 0.177 -0.191 -0.044 -1.307 0.566 RESID 157 (E): -0.462 -0.489 -0.491 1.322 -1.282 -0.052 RESID 158 (V): 9.112 -0.864 1.787 -0.947 -0.423 0.305 RESID 159 (P): ----- 0.147 0.354 0.642 0.208 ----- RESID 160 (E): 2.193 -0.043 2.833 1.750 -0.814 0.203 RESID 161 (I): 0.779 -0.114 1.197 1.883 -1.950 0.916 RESID 162 (F): -8.039 ----- -1.178 0.862 -0.794 -0.640 RESID 163 (K): -3.641 ----- 1.833 -0.128 -0.985 -0.070 RESID 164 (S): 4.908 ----- ----- -1.028 -1.782 0.101 RESID 165 (P): ----- 0.273 0.732 -0.366 -1.070 ----- RESID 166 (N): 1.996 0.417 -1.086 -2.287 0.254 -0.302 RESID 167 (C): -5.152 -0.247 -1.523 -1.811 0.451 -0.604 RESID 168 (L): 0.351 -0.367 0.190 0.730 -1.218 0.529 RESID 169 (Q): -3.372 0.198 -0.218 -0.978 -0.350 -0.073 RESID 170 (E): -1.711 0.031 -0.530 -1.966 ----- -0.484 RESID 171 (L): 2.591 -0.255 -0.573 -0.457 1.577 0.408 RESID 172 (L): -2.646 0.299 1.244 -0.797 0.410 -0.275 RESID 173 (H): 2.294 ----- 4.037 0.569 -1.941 -0.267 DATA CS_STAT_INFO N RMS: 4.187 ppm Count: 144 Average Difference: 0.292 +/- 4.192 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 104 Average Difference: 0.041 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.334 ppm Count: 141 Average Difference: 0.032 +/- 1.339 ppm DATA CS_STAT_INFO CA RMS: 1.920 ppm Count: 148 Average Difference: 0.351 +/- 1.894 ppm DATA CS_STAT_INFO CB RMS: 2.015 ppm Count: 112 Average Difference: 0.584 +/- 1.938 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 144 Average Difference: 0.028 +/- 0.650 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 124.000 1.167 RESID 12 (A): C 177.566 177.566 178.365 -0.799 RESID 12 (A): CA 52.067 52.067 54.462 -2.395 RESID 12 (A): CB 18.456 18.456 18.762 -0.306 RESID 12 (A): H 8.311 8.311 8.391 -0.080 RESID 13 (M): N 119.278 119.278 119.474 -0.196 RESID 13 (M): C 176.325 176.325 175.201 1.124 RESID 13 (M): CA 54.992 54.992 53.767 1.226 RESID 13 (M): CB 32.308 32.308 30.388 1.920 RESID 13 (M): H 8.269 8.269 7.936 0.333 RESID 14 (Q): N 120.869 120.869 121.521 -0.652 RESID 14 (Q): HA 4.399 4.399 3.921 0.478 RESID 14 (Q): C 175.644 175.644 176.248 -0.604 RESID 14 (Q): CA 55.139 55.139 55.627 -0.488 RESID 14 (Q): CB 29.051 29.051 28.491 0.560 RESID 14 (Q): H 8.501 8.501 7.722 0.779 RESID 15 (E): N 122.042 122.042 125.324 -3.282 RESID 15 (E): C 176.242 176.242 175.637 0.605 RESID 15 (E): CA 56.064 56.064 57.165 -1.101 RESID 15 (E): CB 29.302 29.302 29.399 -0.097 RESID 15 (E): H 8.547 8.547 8.664 -0.117 RESID 16 (G): N 108.821 108.821 111.080 -2.259 RESID 16 (G): C 172.949 172.949 174.507 -1.558 RESID 16 (G): CA 44.227 44.227 45.246 -1.020 RESID 16 (G): H 8.100 8.100 8.477 -0.377 RESID 17 (L): N 120.315 120.315 120.987 -0.672 RESID 17 (L): C 177.334 177.334 176.133 1.201 RESID 17 (L): CA 53.544 53.544 54.045 -0.502 RESID 17 (L): CB 42.140 42.140 43.839 -1.699 RESID 17 (L): H 8.222 8.222 7.784 0.438 RESID 18 (S): N 126.547 126.547 117.431 9.116 RESID 18 (S): CA 56.851 56.851 57.085 -0.234 RESID 18 (S): CB 64.636 64.636 63.087 1.549 RESID 18 (S): H 11.627 11.627 8.338 3.289 RESID 19 (P): C 175.118 175.118 177.934 -2.816 RESID 20 (N): N 121.372 121.372 115.347 6.025 RESID 20 (N): H 8.172 8.172 8.804 -0.632 RESID 25 (A): CB 18.020 18.020 18.691 -0.671 RESID 26 (K): N 118.490 118.490 119.966 -1.476 RESID 26 (K): CA 56.146 56.146 58.891 -2.745 RESID 26 (K): H 6.794 6.794 7.914 -1.120 RESID 31 (Y): HA 4.398 4.398 4.762 -0.364 RESID 31 (Y): C 173.714 173.714 174.274 -0.560 RESID 31 (Y): CA 59.757 59.757 54.129 5.628 RESID 32 (T): N 111.928 111.928 116.389 -4.461 RESID 32 (T): HA 4.209 4.209 4.116 0.093 RESID 32 (T): C 171.061 171.061 174.464 -3.403 RESID 32 (T): CA 56.905 56.905 61.133 -4.228 RESID 32 (T): CB 69.707 69.707 69.628 0.079 RESID 32 (T): H 8.237 8.237 7.541 0.696 RESID 33 (R): N 124.856 124.856 125.586 -0.730 RESID 33 (R): C 176.451 176.451 175.287 1.164 RESID 33 (R): CA 55.627 55.627 54.410 1.217 RESID 33 (R): CB 29.861 29.861 30.370 -0.509 RESID 33 (R): H 9.159 9.159 7.982 1.177 RESID 34 (Y): N 117.908 117.908 121.253 -3.345 RESID 34 (Y): CA 55.320 55.320 57.589 -2.268 RESID 34 (Y): H 8.995 8.995 7.489 1.506 RESID 35 (P): C 177.280 177.280 177.087 0.193 RESID 36 (S): N 116.410 116.410 121.576 -5.166 RESID 36 (S): C 178.938 178.938 176.623 2.315 RESID 36 (S): CA 64.815 64.815 62.468 2.347 RESID 36 (S): H 8.106 8.106 8.776 -0.670 RESID 37 (S): N 117.488 117.488 117.002 0.486 RESID 37 (S): C 177.698 177.698 177.005 0.693 RESID 37 (S): CA 61.357 61.357 61.605 -0.248 RESID 37 (S): CB 68.118 68.118 62.539 5.579 RESID 37 (S): H 8.169 8.169 8.466 -0.297 RESID 38 (N): N 115.638 115.638 120.841 -5.203 RESID 38 (N): HA 4.259 4.259 4.400 -0.141 RESID 38 (N): C 177.868 177.868 177.447 0.421 RESID 38 (N): CA 55.907 55.907 56.056 -0.149 RESID 38 (N): CB 37.230 37.230 37.991 -0.761 RESID 38 (N): H 8.284 8.284 8.074 0.210 RESID 39 (M): N 121.352 121.352 118.375 2.977 RESID 39 (M): HA 4.170 4.170 3.706 0.464 RESID 39 (M): C 179.068 179.068 178.422 0.646 RESID 39 (M): CA 58.751 58.751 58.297 0.454 RESID 39 (M): CB 31.850 31.850 32.398 -0.548 RESID 39 (M): H 7.857 7.857 7.491 0.366 RESID 40 (L): N 118.936 118.936 123.110 -4.174 RESID 40 (L): HA 4.139 4.139 4.359 -0.220 RESID 40 (L): C 178.700 178.700 178.626 0.074 RESID 40 (L): CA 58.455 58.455 58.881 -0.426 RESID 40 (L): CB 40.304 40.304 41.691 -1.387 RESID 40 (L): H 8.167 8.167 8.394 -0.227 RESID 41 (K): N 116.791 116.791 118.108 -1.317 RESID 41 (K): HA 3.475 3.475 4.026 -0.551 RESID 41 (K): C 178.793 178.793 178.650 0.143 RESID 41 (K): CA 59.161 59.161 59.615 -0.454 RESID 41 (K): CB 30.992 30.992 32.437 -1.445 RESID 41 (K): H 7.632 7.632 7.890 -0.258 RESID 42 (T): N 112.819 112.819 114.083 -1.264 RESID 42 (T): HA 4.230 4.230 4.046 0.184 RESID 42 (T): C 176.142 176.142 177.138 -0.996 RESID 42 (T): CA 65.107 65.107 66.316 -1.209 RESID 42 (T): CB 68.306 68.306 68.935 -0.629 RESID 42 (T): H 7.469 7.469 7.918 -0.449 RESID 43 (Y): N 118.565 118.565 119.382 -0.817 RESID 43 (Y): HA 4.204 4.204 4.352 -0.148 RESID 43 (Y): C 174.240 174.240 177.554 -3.314 RESID 43 (Y): CA 60.886 60.886 57.758 3.128 RESID 43 (Y): CB 38.165 38.165 38.381 -0.216 RESID 43 (Y): H 7.978 7.978 7.598 0.380 RESID 44 (F): N 120.980 120.980 116.835 4.145 RESID 44 (F): HA 4.920 4.920 4.816 0.104 RESID 44 (F): C 176.436 176.436 176.425 0.011 RESID 44 (F): CA 56.672 56.672 55.972 0.700 RESID 44 (F): CB 36.570 36.570 37.190 -0.620 RESID 44 (F): H 7.955 7.955 7.970 -0.015 RESID 45 (S): N 113.407 113.407 116.451 -3.044 RESID 45 (S): HA 4.373 4.373 4.213 0.160 RESID 45 (S): C 174.424 174.424 175.505 -1.081 RESID 45 (S): CA 61.037 61.037 61.263 -0.226 RESID 45 (S): CB 62.711 62.711 63.414 -0.703 RESID 45 (S): H 7.932 7.932 7.923 0.009 RESID 46 (D): N 118.099 118.099 122.060 -3.961 RESID 46 (D): HA 4.572 4.572 4.484 0.088 RESID 46 (D): C 174.866 174.866 176.542 -1.676 RESID 46 (D): CA 53.602 53.602 55.937 -2.335 RESID 46 (D): CB 38.992 38.992 41.404 -2.412 RESID 46 (D): H 9.889 9.889 8.313 1.576 RESID 47 (V): N 121.496 121.496 121.059 0.437 RESID 47 (V): HA 4.058 4.058 3.748 0.310 RESID 47 (V): C 174.676 174.676 174.932 -0.256 RESID 47 (V): CA 61.006 61.006 62.203 -1.197 RESID 47 (V): CB 32.110 32.110 31.173 0.937 RESID 47 (V): H 7.781 7.781 7.146 0.635 RESID 48 (K): N 126.100 126.100 129.127 -3.027 RESID 48 (K): HA 4.402 4.402 4.152 0.250 RESID 48 (K): C 175.564 175.564 175.888 -0.324 RESID 48 (K): CA 54.874 54.874 55.546 -0.672 RESID 48 (K): CB 30.189 30.189 31.270 -1.081 RESID 48 (K): H 8.245 8.245 8.296 -0.051 RESID 49 (F): N 125.341 125.341 123.964 1.377 RESID 49 (F): HA 3.813 3.813 4.177 -0.364 RESID 49 (F): C 175.708 175.708 176.350 -0.642 RESID 49 (F): CA 60.861 60.861 58.824 2.037 RESID 49 (F): CB 38.616 38.616 38.430 0.186 RESID 49 (F): H 8.626 8.626 7.842 0.784 RESID 50 (N): N 115.408 115.408 123.069 -7.661 RESID 50 (N): C 176.072 176.072 175.787 0.285 RESID 50 (N): CA 51.730 51.730 51.137 0.593 RESID 50 (N): H 7.030 7.030 8.127 -1.097 RESID 51 (R): N 122.706 122.706 123.039 -0.333 RESID 51 (R): CA 59.534 59.534 60.021 -0.487 RESID 51 (R): H 7.790 7.790 9.004 -1.214 RESID 52 (C): N 117.340 117.340 115.592 1.748 RESID 52 (C): HA 4.108 4.108 4.238 -0.130 RESID 52 (C): C 178.200 178.200 177.169 1.031 RESID 52 (C): CA 61.143 61.143 61.099 0.044 RESID 52 (C): H 7.681 7.681 8.253 -0.572 RESID 53 (I): N 122.321 122.321 120.360 1.961 RESID 53 (I): HA 3.588 3.588 3.974 -0.386 RESID 53 (I): C 177.492 177.492 177.308 0.184 RESID 53 (I): CA 64.109 64.109 63.176 0.933 RESID 53 (I): CB 37.603 37.603 36.747 0.856 RESID 53 (I): H 8.035 8.035 7.685 0.350 RESID 54 (T): C 175.903 175.903 176.649 -0.746 RESID 54 (T): CA 67.308 67.308 67.294 0.014 RESID 55 (S): N 113.819 113.819 117.043 -3.224 RESID 55 (S): H 7.844 7.844 8.094 -0.250 RESID 56 (Q): C 179.792 179.792 177.588 2.204 RESID 57 (L): N 116.701 116.701 120.736 -4.035 RESID 57 (L): HA 4.519 4.519 2.056 2.463 RESID 57 (L): C 178.775 178.775 178.291 0.484 RESID 57 (L): CA 55.232 55.232 56.995 -1.763 RESID 57 (L): CB 37.131 37.131 41.362 -4.231 RESID 57 (L): H 8.267 8.267 7.387 0.880 RESID 58 (I): N 122.522 122.522 117.718 4.804 RESID 58 (I): HA 4.640 4.640 3.307 1.333 RESID 58 (I): C 177.380 177.380 177.507 -0.127 RESID 58 (I): CA 62.163 62.163 64.912 -2.749 RESID 58 (I): CB 30.657 30.657 37.370 -6.713 RESID 58 (I): H 8.111 8.111 7.915 0.196 RESID 59 (K): N 121.002 121.002 121.512 -0.510 RESID 59 (K): C 177.600 177.600 179.047 -1.447 RESID 59 (K): CA 57.570 57.570 59.649 -2.079 RESID 59 (K): CB 39.101 39.101 32.342 6.759 RESID 59 (K): H 7.432 7.432 7.608 -0.176 RESID 60 (W): N 118.679 118.679 119.334 -0.655 RESID 60 (W): HA 3.739 3.739 4.012 -0.273 RESID 60 (W): C 178.246 178.246 178.434 -0.188 RESID 60 (W): CA 59.818 59.818 58.666 1.152 RESID 60 (W): CB 31.851 31.851 28.011 3.840 RESID 60 (W): H 7.565 7.565 7.849 -0.284 RESID 61 (F): N 118.005 118.005 116.951 1.054 RESID 61 (F): HA 3.882 3.882 3.759 0.123 RESID 61 (F): CA 60.054 60.054 60.240 -0.186 RESID 61 (F): H 7.819 7.819 8.334 -0.515 RESID 62 (S): N 121.144 121.144 114.176 6.968 RESID 62 (S): C 177.840 177.840 176.382 1.458 RESID 62 (S): CA 55.892 55.892 61.396 -5.504 RESID 62 (S): H 8.878 8.878 8.435 0.443 RESID 63 (N): N 115.303 115.303 123.112 -7.809 RESID 63 (N): C 177.222 177.222 178.029 -0.807 RESID 63 (N): CA 60.467 60.467 56.382 4.085 RESID 63 (N): H 8.001 8.001 7.952 0.049 RESID 64 (F): N 112.571 112.571 118.548 -5.977 RESID 64 (F): CA 56.453 56.453 59.678 -3.225 RESID 64 (F): H 7.082 7.082 8.437 -1.355 RESID 65 (R): N 116.695 116.695 121.244 -4.549 RESID 65 (R): CA 59.590 59.590 60.367 -0.777 RESID 65 (R): H 8.091 8.091 8.413 -0.322 RESID 66 (E): N 121.653 121.653 118.753 2.900 RESID 66 (E): HA 4.739 4.739 4.368 0.371 RESID 66 (E): C 174.621 174.621 179.089 -4.468 RESID 66 (E): CA 59.583 59.583 58.923 0.660 RESID 66 (E): H 7.597 7.597 8.368 -0.771 RESID 67 (F): N 111.578 111.578 122.061 -10.483 RESID 67 (F): C 176.164 176.164 177.652 -1.488 RESID 67 (F): CA 61.156 61.156 62.045 -0.889 RESID 67 (F): H 7.067 7.067 8.513 -1.446 RESID 68 (Y): N 119.370 119.370 120.828 -1.458 RESID 68 (Y): C 176.844 176.844 178.100 -1.256 RESID 68 (Y): CA 61.758 61.758 62.043 -0.285 RESID 68 (Y): H 7.442 7.442 8.617 -1.175 RESID 69 (Y): N 116.047 116.047 119.861 -3.814 RESID 69 (Y): HA 4.086 4.086 4.234 -0.148 RESID 69 (Y): C 180.328 180.328 177.488 2.840 RESID 69 (Y): CA 61.528 61.528 60.984 0.543 RESID 69 (Y): H 9.127 9.127 8.562 0.565 RESID 70 (I): N 124.738 124.738 118.880 5.858 RESID 70 (I): HA 3.828 3.828 3.149 0.679 RESID 70 (I): C 179.585 179.585 178.212 1.373 RESID 70 (I): CA 65.787 65.787 64.612 1.175 RESID 70 (I): CB 36.435 36.435 37.380 -0.945 RESID 70 (I): H 8.631 8.631 8.125 0.506 RESID 71 (Q): N 117.940 117.940 117.890 0.050 RESID 71 (Q): HA 3.826 3.826 3.427 0.399 RESID 71 (Q): C 178.192 178.192 178.083 0.109 RESID 71 (Q): CA 57.779 57.779 57.988 -0.209 RESID 71 (Q): H 7.738 7.738 7.733 0.005 RESID 72 (M): N 117.353 117.353 119.730 -2.377 RESID 72 (M): HA 4.112 4.112 4.115 -0.003 RESID 72 (M): C 177.203 177.203 178.246 -1.043 RESID 72 (M): CA 57.272 57.272 58.652 -1.380 RESID 72 (M): H 7.844 7.844 8.027 -0.183 RESID 73 (E): N 117.858 117.858 119.116 -1.258 RESID 73 (E): HA 3.572 3.572 3.604 -0.032 RESID 73 (E): C 177.344 177.344 178.468 -1.124 RESID 73 (E): CA 60.324 60.324 59.208 1.116 RESID 73 (E): H 7.503 7.503 8.130 -0.627 RESID 74 (K): N 118.716 118.716 120.057 -1.341 RESID 74 (K): HA 3.867 3.867 3.977 -0.110 RESID 74 (K): C 180.077 180.077 179.359 0.718 RESID 74 (K): CA 59.754 59.754 58.602 1.153 RESID 74 (K): H 7.912 7.912 7.582 0.330 RESID 75 (Y): N 117.309 117.309 118.593 -1.284 RESID 75 (Y): HA 4.085 4.085 4.268 -0.183 RESID 75 (Y): C 178.874 178.874 178.238 0.636 RESID 75 (Y): CA 63.306 63.306 59.014 4.293 RESID 75 (Y): H 8.421 8.421 7.818 0.603 RESID 76 (A): N 125.392 125.392 122.137 3.255 RESID 76 (A): HA 4.221 4.221 4.176 0.045 RESID 76 (A): C 178.850 178.850 179.298 -0.448 RESID 76 (A): CA 56.280 56.280 55.569 0.711 RESID 76 (A): CB 18.687 18.687 18.412 0.275 RESID 76 (A): H 8.553 8.553 8.510 0.043 RESID 77 (R): N 115.067 115.067 118.788 -3.721 RESID 77 (R): HA 3.935 3.935 3.944 -0.009 RESID 77 (R): C 179.341 179.341 178.213 1.128 RESID 77 (R): CA 60.499 60.499 59.498 1.002 RESID 77 (R): H 8.471 8.471 8.098 0.373 RESID 78 (Q): N 120.107 120.107 119.141 0.966 RESID 78 (Q): HA 3.921 3.921 4.136 -0.215 RESID 78 (Q): C 177.289 177.289 178.176 -0.887 RESID 78 (Q): CA 58.619 58.619 58.846 -0.227 RESID 78 (Q): CB 27.752 27.752 28.625 -0.873 RESID 78 (Q): H 8.142 8.142 8.056 0.086 RESID 79 (A): N 120.809 120.809 123.075 -2.266 RESID 79 (A): HA 4.308 4.308 4.115 0.193 RESID 79 (A): C 179.924 179.924 179.833 0.091 RESID 79 (A): CA 54.970 54.970 55.359 -0.389 RESID 79 (A): CB 17.064 17.064 18.697 -1.633 RESID 79 (A): H 7.811 7.811 8.154 -0.343 RESID 80 (I): N 118.524 118.524 118.700 -0.176 RESID 80 (I): HA 3.894 3.894 3.625 0.269 RESID 80 (I): C 181.268 181.268 178.274 2.994 RESID 80 (I): CA 64.841 64.841 64.678 0.163 RESID 80 (I): CB 37.125 37.125 37.829 -0.704 RESID 80 (I): H 7.837 7.837 8.041 -0.204 RESID 81 (N): N 121.233 121.233 117.464 3.769 RESID 81 (N): HA 4.398 4.398 4.423 -0.025 RESID 81 (N): C 176.546 176.546 177.060 -0.514 RESID 81 (N): CA 55.892 55.892 55.866 0.026 RESID 81 (N): CB 37.603 37.603 38.649 -1.046 RESID 81 (N): H 8.262 8.262 8.146 0.116 RESID 82 (D): N 119.240 119.240 117.381 1.859 RESID 82 (D): HA 4.666 4.666 4.646 0.020 RESID 82 (D): C 176.767 176.767 177.252 -0.485 RESID 82 (D): CA 54.771 54.771 54.639 0.132 RESID 82 (D): CB 40.121 40.121 41.632 -1.511 RESID 82 (D): H 8.316 8.316 8.115 0.201 RESID 83 (G): N 106.913 106.913 107.066 -0.153 RESID 83 (G): C 174.601 174.601 174.831 -0.230 RESID 83 (G): CA 45.214 45.214 44.973 0.241 RESID 83 (G): H 7.810 7.810 7.856 -0.046 RESID 84 (V): N 122.981 122.981 120.068 2.913 RESID 84 (V): HA 3.850 3.850 3.948 -0.098 RESID 84 (V): C 177.265 177.265 176.165 1.100 RESID 84 (V): CA 64.270 64.270 63.260 1.010 RESID 84 (V): CB 30.471 30.471 31.331 -0.859 RESID 84 (V): H 8.157 8.157 7.824 0.333 RESID 85 (T): N 115.232 115.232 121.236 -6.004 RESID 85 (T): HA 4.716 4.716 4.665 0.051 RESID 85 (T): C 174.489 174.489 174.600 -0.111 RESID 85 (T): CA 61.618 61.618 62.800 -1.183 RESID 85 (T): CB 70.081 70.081 69.819 0.262 RESID 85 (T): H 8.890 8.890 8.755 0.135 RESID 86 (S): N 117.009 117.009 116.508 0.501 RESID 86 (S): HA 5.046 5.046 4.736 0.310 RESID 86 (S): C 174.473 174.473 174.690 -0.217 RESID 86 (S): CA 55.922 55.922 57.077 -1.155 RESID 86 (S): CB 64.385 64.385 64.981 -0.596 RESID 86 (S): H 7.704 7.704 7.652 0.052 RESID 87 (T): N 118.634 118.634 117.388 1.246 RESID 87 (T): HA 4.065 4.065 3.846 0.219 RESID 87 (T): C 176.047 176.047 175.494 0.553 RESID 87 (T): CA 64.983 64.983 64.639 0.344 RESID 87 (T): CB 68.045 68.045 68.318 -0.273 RESID 87 (T): H 8.711 8.711 8.544 0.167 RESID 88 (E): N 117.889 117.889 119.374 -1.485 RESID 88 (E): HA 3.881 3.881 4.100 -0.219 RESID 88 (E): C 177.146 177.146 177.522 -0.376 RESID 88 (E): CA 57.814 57.814 58.352 -0.538 RESID 88 (E): CB 28.050 28.050 28.474 -0.425 RESID 88 (E): H 8.152 8.152 8.674 -0.522 RESID 89 (E): N 115.617 115.617 117.633 -2.016 RESID 89 (E): HA 4.149 4.149 4.283 -0.134 RESID 89 (E): C 176.192 176.192 177.029 -0.837 RESID 89 (E): CA 56.133 56.133 57.266 -1.133 RESID 89 (E): CB 29.415 29.415 30.345 -0.930 RESID 89 (E): H 7.311 7.311 7.659 -0.348 RESID 90 (L): N 120.870 120.870 114.729 6.141 RESID 90 (L): HA 4.439 4.439 4.600 -0.161 RESID 90 (L): C 175.267 175.267 176.274 -1.007 RESID 90 (L): CA 53.504 53.504 55.466 -1.962 RESID 90 (L): CB 40.479 40.479 43.420 -2.942 RESID 90 (L): H 7.311 7.311 7.387 -0.076 RESID 91 (S): N 118.376 118.376 114.995 3.381 RESID 91 (S): HA 4.747 4.747 4.534 0.213 RESID 91 (S): C 173.332 173.332 172.774 0.558 RESID 91 (S): CA 56.314 56.314 58.789 -2.475 RESID 91 (S): CB 64.615 64.615 63.928 0.687 RESID 91 (S): H 8.221 8.221 7.867 0.354 RESID 92 (I): N 122.247 122.247 121.214 1.033 RESID 92 (I): HA 4.537 4.537 4.380 0.157 RESID 92 (I): C 174.059 174.059 175.956 -1.897 RESID 92 (I): CA 59.881 59.881 58.507 1.374 RESID 92 (I): CB 37.820 37.820 41.819 -3.999 RESID 92 (I): H 8.570 8.570 7.856 0.714 RESID 93 (T): N 116.069 116.069 118.944 -2.875 RESID 93 (T): HA 4.580 4.580 4.290 0.290 RESID 93 (T): C 175.049 175.049 174.755 0.294 RESID 93 (T): CA 58.988 58.988 64.285 -5.298 RESID 93 (T): CB 71.362 71.362 67.978 3.384 RESID 93 (T): H 7.224 7.224 8.746 -1.522 RESID 94 (R): N 116.595 116.595 127.229 -10.634 RESID 94 (R): HA 3.077 3.077 4.410 -1.333 RESID 94 (R): C 175.076 175.076 175.391 -0.315 RESID 94 (R): CA 57.119 57.119 54.199 2.920 RESID 94 (R): CB 27.838 27.838 30.439 -2.601 RESID 94 (R): H 8.596 8.596 8.217 0.379 RESID 95 (D): N 113.735 113.735 118.745 -5.010 RESID 95 (D): HA 4.765 4.765 2.697 2.068 RESID 95 (D): C 175.876 175.876 176.666 -0.790 RESID 95 (D): CA 53.156 53.156 57.023 -3.868 RESID 95 (D): CB 41.166 41.166 38.807 2.359 RESID 95 (D): H 7.607 7.607 8.210 -0.603 RESID 96 (C): N 116.012 116.012 122.097 -6.085 RESID 96 (C): C 174.361 174.361 176.984 -2.623 RESID 96 (C): CA 56.562 56.562 63.290 -6.728 RESID 96 (C): CB 29.416 29.416 27.586 1.830 RESID 96 (C): H 7.094 7.094 8.307 -1.213 RESID 97 (E): N 123.087 123.087 119.356 3.731 RESID 97 (E): C 178.748 178.748 179.319 -0.571 RESID 97 (E): CA 59.912 59.912 59.451 0.461 RESID 97 (E): CB 29.195 29.195 29.249 -0.054 RESID 97 (E): H 9.003 9.003 7.726 1.277 RESID 98 (L): N 120.942 120.942 120.383 0.559 RESID 98 (L): HA 3.614 3.614 4.263 -0.649 RESID 98 (L): C 177.796 177.796 179.041 -1.245 RESID 98 (L): CA 58.090 58.090 57.597 0.493 RESID 98 (L): CB 39.778 39.778 41.781 -2.003 RESID 98 (L): H 8.656 8.656 7.993 0.663 RESID 99 (Y): N 118.313 118.313 119.219 -0.906 RESID 99 (Y): C 177.077 177.077 178.541 -1.464 RESID 99 (Y): CA 62.622 62.622 59.991 2.631 RESID 99 (Y): CB 38.742 38.742 37.281 1.462 RESID 99 (Y): H 7.522 7.522 8.621 -1.099 RESID 100 (R): N 118.101 118.101 118.537 -0.436 RESID 100 (R): C 178.616 178.616 178.794 -0.178 RESID 100 (R): CA 59.915 59.915 58.191 1.724 RESID 100 (R): CB 29.100 29.100 29.237 -0.137 RESID 100 (R): H 8.243 8.243 8.280 -0.037 RESID 101 (A): N 120.972 120.972 122.999 -2.027 RESID 101 (A): HA 4.145 4.145 4.135 0.010 RESID 101 (A): C 181.359 181.359 179.514 1.845 RESID 101 (A): CA 55.057 55.057 55.121 -0.064 RESID 101 (A): CB 17.543 17.543 18.646 -1.103 RESID 101 (A): H 8.352 8.352 8.017 0.335 RESID 102 (L): N 115.683 115.683 117.880 -2.197 RESID 102 (L): HA 4.333 4.333 4.203 0.130 RESID 102 (L): C 178.583 178.583 179.691 -1.108 RESID 102 (L): CA 57.634 57.634 57.863 -0.229 RESID 102 (L): CB 41.716 41.716 41.813 -0.097 RESID 102 (L): H 7.960 7.960 8.324 -0.364 RESID 103 (N): N 118.957 118.957 118.317 0.640 RESID 103 (N): C 177.470 177.470 177.366 0.104 RESID 103 (N): CA 56.974 56.974 56.810 0.164 RESID 103 (N): CB 38.140 38.140 38.667 -0.527 RESID 103 (N): H 9.301 9.301 8.488 0.813 RESID 104 (M): N 113.763 113.763 118.918 -5.155 RESID 104 (M): CA 57.362 57.362 58.086 -0.724 RESID 104 (M): CB 31.895 31.895 32.498 -0.603 RESID 104 (M): H 8.332 8.332 8.019 0.313 RESID 105 (H): N 116.024 116.024 116.402 -0.378 RESID 105 (H): HA 3.764 3.764 4.293 -0.529 RESID 105 (H): C 176.939 176.939 176.981 -0.042 RESID 105 (H): CA 59.069 59.069 59.271 -0.202 RESID 105 (H): H 7.156 7.156 8.023 -0.867 RESID 106 (Y): N 113.161 113.161 116.727 -3.566 RESID 106 (Y): C 173.767 173.767 175.908 -2.141 RESID 106 (Y): CA 58.488 58.488 59.719 -1.231 RESID 106 (Y): CB 38.225 38.225 39.919 -1.694 RESID 106 (Y): H 7.204 7.204 7.986 -0.782 RESID 107 (N): N 118.875 118.875 117.578 1.297 RESID 107 (N): HA 3.922 3.922 4.779 -0.857 RESID 107 (N): C 175.815 175.815 175.082 0.733 RESID 107 (N): CA 51.233 51.233 52.172 -0.939 RESID 107 (N): CB 38.142 38.142 38.572 -0.430 RESID 107 (N): H 8.127 8.127 8.212 -0.085 RESID 108 (K): N 122.850 122.850 124.245 -1.395 RESID 108 (K): HA 3.954 3.954 4.006 -0.052 RESID 108 (K): C 177.586 177.586 177.295 0.291 RESID 108 (K): CA 59.749 59.749 58.900 0.849 RESID 108 (K): CB 31.498 31.498 32.528 -1.030 RESID 108 (K): H 7.772 7.772 8.468 -0.696 RESID 109 (A): N 118.054 118.054 122.659 -4.605 RESID 109 (A): HA 4.137 4.137 4.480 -0.343 RESID 109 (A): C 177.889 177.889 176.351 1.538 RESID 109 (A): CA 52.299 52.299 49.994 2.305 RESID 109 (A): CB 17.787 17.787 17.395 0.392 RESID 109 (A): H 8.307 8.307 8.033 0.274 RESID 110 (N): N 115.542 115.542 119.668 -4.126 RESID 110 (N): HA 4.480 4.480 4.441 0.039 RESID 110 (N): C 174.277 174.277 175.225 -0.948 RESID 110 (N): CA 53.504 53.504 53.102 0.402 RESID 110 (N): CB 37.283 37.283 37.150 0.133 RESID 110 (N): H 8.353 8.353 7.761 0.592 RESID 111 (D): N 114.692 114.692 122.756 -8.064 RESID 111 (D): HA 4.485 4.485 4.475 0.010 RESID 111 (D): C 174.868 174.868 176.005 -1.137 RESID 111 (D): CA 53.227 53.227 56.604 -3.377 RESID 111 (D): CB 39.228 39.228 41.563 -2.335 RESID 111 (D): H 8.297 8.297 8.562 -0.265 RESID 112 (F): N 120.927 120.927 117.973 2.954 RESID 112 (F): HA 4.752 4.752 4.585 0.167 RESID 112 (F): C 174.633 174.633 176.757 -2.124 RESID 112 (F): CA 56.346 56.346 56.713 -0.367 RESID 112 (F): H 7.784 7.784 8.124 -0.340 RESID 113 (E): N 128.111 128.111 123.911 4.200 RESID 113 (E): HA 4.011 4.011 4.228 -0.217 RESID 113 (E): C 173.502 173.502 175.731 -2.229 RESID 113 (E): CA 55.100 55.100 55.639 -0.539 RESID 113 (E): H 7.752 7.752 8.761 -1.009 RESID 114 (V): N 129.326 129.326 114.887 14.439 RESID 114 (V): HA 3.241 3.241 3.817 -0.576 RESID 114 (V): CA 60.838 60.838 61.680 -0.842 RESID 114 (V): CB 32.609 32.609 30.295 2.314 RESID 114 (V): H 8.008 8.008 7.430 0.578 RESID 115 (P): HA 4.429 4.429 4.523 -0.094 RESID 115 (P): C 177.421 177.421 177.560 -0.139 RESID 115 (P): CA 61.882 61.882 62.276 -0.394 RESID 115 (P): CB 30.974 30.974 32.765 -1.791 RESID 116 (E): N 123.936 123.936 120.898 3.038 RESID 116 (E): C 179.034 179.034 178.704 0.330 RESID 116 (E): CA 58.913 58.913 60.369 -1.456 RESID 116 (E): CB 28.378 28.378 29.723 -1.345 RESID 116 (E): H 8.757 8.757 8.888 -0.131 RESID 117 (R): N 116.943 116.943 118.037 -1.094 RESID 117 (R): C 177.570 177.570 178.715 -1.145 RESID 117 (R): CA 57.033 57.033 58.338 -1.305 RESID 117 (R): CB 28.172 28.172 29.657 -1.485 RESID 117 (R): H 8.733 8.733 8.373 0.360 RESID 118 (F): N 117.528 117.528 121.968 -4.440 RESID 118 (F): HA 4.137 4.137 4.185 -0.048 RESID 118 (F): C 176.992 176.992 177.002 -0.010 RESID 118 (F): CA 61.627 61.627 61.804 -0.177 RESID 118 (F): CB 37.386 37.386 39.106 -1.720 RESID 118 (F): H 7.606 7.606 7.889 -0.283 RESID 119 (L): N 118.483 118.483 118.601 -0.118 RESID 119 (L): HA 3.684 3.684 4.070 -0.386 RESID 119 (L): C 178.802 178.802 179.057 -0.255 RESID 119 (L): CA 59.875 59.875 56.824 3.051 RESID 119 (L): CB 39.453 39.453 40.426 -0.973 RESID 119 (L): H 7.248 7.248 7.934 -0.686 RESID 120 (E): N 117.870 117.870 121.297 -3.427 RESID 120 (E): C 179.932 179.932 179.092 0.840 RESID 120 (E): CA 59.150 59.150 59.867 -0.717 RESID 120 (E): CB 28.878 28.878 29.779 -0.901 RESID 120 (E): H 7.423 7.423 8.401 -0.978 RESID 121 (V): N 120.777 120.777 120.384 0.393 RESID 121 (V): HA 3.545 3.545 3.568 -0.023 RESID 121 (V): C 179.302 179.302 177.674 1.628 RESID 121 (V): CA 66.875 66.875 66.205 0.670 RESID 121 (V): CB 30.823 30.823 31.263 -0.440 RESID 121 (V): H 8.313 8.313 7.769 0.544 RESID 122 (A): N 127.029 127.029 121.945 5.084 RESID 122 (A): HA 4.251 4.251 3.927 0.324 RESID 122 (A): C 178.366 178.366 179.714 -1.348 RESID 122 (A): CA 54.748 54.748 55.065 -0.317 RESID 122 (A): CB 16.565 16.565 18.135 -1.570 RESID 122 (A): H 8.896 8.896 7.918 0.978 RESID 123 (Q): N 119.887 119.887 119.155 0.732 RESID 123 (Q): C 177.908 177.908 178.534 -0.626 RESID 123 (Q): CA 60.671 60.671 58.904 1.767 RESID 123 (Q): H 8.349 8.349 7.893 0.456 RESID 124 (I): N 120.632 120.632 119.396 1.236 RESID 124 (I): HA 3.651 3.651 3.662 -0.011 RESID 124 (I): C 178.703 178.703 178.121 0.582 RESID 124 (I): CA 65.945 65.945 65.323 0.622 RESID 124 (I): H 8.204 8.204 7.955 0.249 RESID 125 (T): N 115.084 115.084 115.125 -0.041 RESID 125 (T): C 175.568 175.568 176.648 -1.080 RESID 125 (T): CA 67.872 67.872 66.621 1.251 RESID 125 (T): H 8.399 8.399 8.265 0.134 RESID 126 (L): N 125.011 125.011 122.419 2.592 RESID 126 (L): HA 4.085 4.085 4.362 -0.278 RESID 126 (L): C 178.559 178.559 178.405 0.154 RESID 126 (L): CA 58.843 58.843 58.225 0.618 RESID 126 (L): CB 41.421 41.421 41.848 -0.427 RESID 126 (L): H 8.728 8.728 7.955 0.773 RESID 127 (R): N 117.076 117.076 119.324 -2.248 RESID 127 (R): HA 3.929 3.929 4.061 -0.132 RESID 127 (R): C 177.984 177.984 178.906 -0.922 RESID 127 (R): CA 60.685 60.685 58.913 1.772 RESID 127 (R): CB 28.079 28.079 29.520 -1.441 RESID 127 (R): H 8.213 8.213 8.303 -0.090 RESID 128 (E): N 118.617 118.617 120.112 -1.495 RESID 128 (E): HA 4.147 4.147 4.208 -0.061 RESID 128 (E): C 181.150 181.150 179.366 1.784 RESID 128 (E): CA 59.508 59.508 59.088 0.420 RESID 128 (E): H 8.478 8.478 8.187 0.291 RESID 129 (F): N 119.267 119.267 120.263 -0.996 RESID 129 (F): HA 4.104 4.104 4.551 -0.447 RESID 129 (F): C 177.170 177.170 177.891 -0.721 RESID 129 (F): CA 63.694 63.694 60.477 3.217 RESID 129 (F): H 8.570 8.570 8.209 0.361 RESID 130 (F): N 118.739 118.739 119.699 -0.960 RESID 130 (F): HA 3.884 3.884 4.050 -0.166 RESID 130 (F): C 175.860 175.860 177.369 -1.509 RESID 130 (F): CA 62.819 62.819 61.986 0.833 RESID 130 (F): H 8.740 8.740 9.021 -0.281 RESID 131 (N): N 116.028 116.028 117.977 -1.949 RESID 131 (N): HA 4.373 4.373 4.398 -0.025 RESID 131 (N): C 178.228 178.228 177.658 0.570 RESID 131 (N): CA 55.150 55.150 56.560 -1.411 RESID 131 (N): H 8.864 8.864 8.389 0.475 RESID 132 (A): N 120.922 120.922 123.383 -2.461 RESID 132 (A): HA 4.020 4.020 4.076 -0.056 RESID 132 (A): C 178.515 178.515 179.922 -1.407 RESID 132 (A): CA 54.924 54.924 55.056 -0.132 RESID 132 (A): CB 18.441 18.441 18.570 -0.129 RESID 132 (A): H 7.745 7.745 7.937 -0.192 RESID 133 (I): N 118.200 118.200 119.798 -1.598 RESID 133 (I): HA 3.235 3.235 3.631 -0.396 RESID 133 (I): C 180.606 180.606 177.911 2.695 RESID 133 (I): CA 65.215 65.215 64.967 0.248 RESID 133 (I): CB 38.291 38.291 37.778 0.513 RESID 133 (I): H 7.999 7.999 7.987 0.012 RESID 134 (I): N 122.564 122.564 119.100 3.464 RESID 134 (I): HA 3.788 3.788 3.613 0.175 RESID 134 (I): C 177.215 177.215 177.149 0.066 RESID 134 (I): CA 63.584 63.584 63.510 0.074 RESID 134 (I): CB 35.636 35.636 37.221 -1.585 RESID 134 (I): H 8.670 8.670 7.972 0.698 RESID 135 (A): N 119.989 119.989 120.616 -0.627 RESID 135 (A): HA 4.357 4.357 4.142 0.215 RESID 135 (A): C 177.786 177.786 178.014 -0.228 RESID 135 (A): CA 51.521 51.521 53.676 -2.155 RESID 135 (A): CB 18.839 18.839 19.940 -1.101 RESID 135 (A): H 6.898 6.898 7.885 -0.987 RESID 136 (G): N 107.682 107.682 104.486 3.196 RESID 136 (G): C 176.324 176.324 174.313 2.011 RESID 136 (G): CA 45.469 45.469 44.610 0.859 RESID 136 (G): H 7.913 7.913 7.664 0.249 RESID 137 (K): N 117.213 117.213 115.891 1.322 RESID 137 (K): HA 4.004 4.004 3.558 0.446 RESID 137 (K): C 176.616 176.616 175.080 1.536 RESID 137 (K): CA 57.499 57.499 57.725 -0.226 RESID 137 (K): CB 30.927 30.927 30.283 0.644 RESID 137 (K): H 8.312 8.312 7.954 0.358 RESID 138 (D): N 113.545 113.545 119.942 -6.397 RESID 138 (D): HA 3.061 3.061 4.647 -1.586 RESID 138 (D): C 174.698 174.698 175.840 -1.142 RESID 138 (D): CA 53.694 53.694 53.661 0.033 RESID 138 (D): CB 36.008 36.008 40.311 -4.303 RESID 138 (D): H 8.465 8.465 8.247 0.218 RESID 139 (V): N 115.191 115.191 118.473 -3.282 RESID 139 (V): HA 3.886 3.886 4.338 -0.452 RESID 139 (V): C 175.889 175.889 174.647 1.242 RESID 139 (V): CA 62.793 62.793 61.335 1.458 RESID 139 (V): CB 30.662 30.662 32.689 -2.027 RESID 139 (V): H 6.610 6.610 7.506 -0.896 RESID 140 (D): N 123.363 123.363 118.329 5.034 RESID 140 (D): C 175.234 175.234 175.760 -0.526 RESID 140 (D): CA 50.221 50.221 55.013 -4.792 RESID 140 (D): CB 42.254 42.254 41.069 1.185 RESID 140 (D): H 7.553 7.553 7.839 -0.286 RESID 141 (P): HA 4.682 4.682 4.519 0.163 RESID 141 (P): C 178.678 178.678 178.545 0.133 RESID 141 (P): CA 64.532 64.532 65.283 -0.751 RESID 141 (P): CB 31.331 31.331 31.940 -0.609 RESID 142 (S): N 114.421 114.421 115.425 -1.004 RESID 142 (S): HA 4.565 4.565 4.397 0.168 RESID 142 (S): C 176.524 176.524 176.205 0.319 RESID 142 (S): CA 58.711 58.711 60.493 -1.782 RESID 142 (S): CB 62.783 62.783 62.375 0.408 RESID 142 (S): H 8.703 8.703 8.636 0.067 RESID 143 (W): N 123.598 123.598 121.934 1.664 RESID 143 (W): HA 4.136 4.136 4.278 -0.142 RESID 143 (W): C 177.113 177.113 177.116 -0.003 RESID 143 (W): CA 59.803 59.803 59.365 0.438 RESID 143 (W): CB 26.364 26.364 27.777 -1.413 RESID 143 (W): H 8.374 8.374 7.976 0.398 RESID 144 (K): N 119.293 119.293 119.770 -0.477 RESID 144 (K): HA 2.719 2.719 3.274 -0.555 RESID 144 (K): C 177.243 177.243 178.434 -1.191 RESID 144 (K): CA 58.851 58.851 59.391 -0.540 RESID 144 (K): CB 29.373 29.373 31.207 -1.834 RESID 144 (K): H 7.196 7.196 6.887 0.309 RESID 145 (K): N 116.440 116.440 118.555 -2.115 RESID 145 (K): HA 3.490 3.490 3.963 -0.473 RESID 145 (K): C 179.149 179.149 178.719 0.430 RESID 145 (K): CA 59.271 59.271 58.662 0.609 RESID 145 (K): CB 30.521 30.521 31.562 -1.041 RESID 145 (K): H 7.389 7.389 7.362 0.027 RESID 146 (A): N 118.582 118.582 122.861 -4.279 RESID 146 (A): HA 3.932 3.932 3.915 0.017 RESID 146 (A): C 179.968 179.968 179.212 0.756 RESID 146 (A): CA 54.241 54.241 55.148 -0.907 RESID 146 (A): CB 17.689 17.689 18.339 -0.650 RESID 146 (A): H 7.112 7.112 7.930 -0.818 RESID 147 (I): N 118.537 118.537 119.599 -1.062 RESID 147 (I): HA 3.642 3.642 3.515 0.127 RESID 147 (I): C 178.919 178.919 177.812 1.107 RESID 147 (I): CA 64.418 64.418 64.963 -0.545 RESID 147 (I): CB 36.519 36.519 37.257 -0.738 RESID 147 (I): H 6.734 6.734 8.071 -1.337 RESID 148 (Y): N 121.033 121.033 117.953 3.080 RESID 148 (Y): HA 4.489 4.489 3.947 0.542 RESID 148 (Y): C 178.348 178.348 178.510 -0.162 RESID 148 (Y): CA 57.389 57.389 59.538 -2.149 RESID 148 (Y): CB 35.280 35.280 36.855 -1.575 RESID 148 (Y): H 8.126 8.126 7.658 0.468 RESID 149 (K): N 114.484 114.484 119.508 -5.024 RESID 149 (K): C 178.051 178.051 179.112 -1.061 RESID 149 (K): CA 59.036 59.036 59.144 -0.108 RESID 149 (K): CB 31.575 31.575 32.700 -1.125 RESID 149 (K): H 7.364 7.364 7.923 -0.559 RESID 150 (V): N 117.812 117.812 117.480 0.332 RESID 150 (V): HA 3.770 3.770 3.821 -0.050 RESID 150 (V): C 178.786 178.786 177.599 1.187 RESID 150 (V): CA 65.070 65.070 65.780 -0.710 RESID 150 (V): CB 29.515 29.515 31.640 -2.124 RESID 150 (V): H 7.254 7.254 7.696 -0.442 RESID 151 (I): N 117.884 117.884 114.117 3.767 RESID 151 (I): C 180.539 180.539 176.689 3.850 RESID 151 (I): CA 61.490 61.490 63.028 -1.538 RESID 151 (I): CB 33.994 33.994 38.228 -4.234 RESID 151 (I): H 8.154 8.154 7.755 0.399 RESID 152 (C): N 118.649 118.649 118.893 -0.244 RESID 152 (C): HA 4.153 4.153 4.221 -0.068 RESID 152 (C): C 174.888 174.888 175.841 -0.953 RESID 152 (C): CA 61.052 61.052 58.580 2.472 RESID 152 (C): CB 36.364 36.364 27.645 8.719 RESID 152 (C): H 8.711 8.711 7.900 0.811 RESID 153 (K): N 118.498 118.498 122.145 -3.647 RESID 153 (K): C 177.389 177.389 175.369 2.020 RESID 153 (K): CA 56.243 56.243 56.164 0.079 RESID 153 (K): CB 31.343 31.343 30.600 0.743 RESID 153 (K): H 6.782 6.782 7.739 -0.957 RESID 154 (L): N 117.318 117.318 119.561 -2.243 RESID 154 (L): HA 4.576 4.576 4.382 0.194 RESID 154 (L): C 177.161 177.161 176.484 0.677 RESID 154 (L): CA 53.782 53.782 55.038 -1.256 RESID 154 (L): CB 40.881 40.881 43.563 -2.682 RESID 154 (L): H 7.616 7.616 7.538 0.078 RESID 155 (D): N 121.564 121.564 118.812 2.752 RESID 155 (D): C 177.094 177.094 174.804 2.290 RESID 155 (D): CA 55.732 55.732 54.406 1.326 RESID 155 (D): CB 40.139 40.139 41.952 -1.812 RESID 155 (D): H 7.582 7.582 7.882 -0.300 RESID 156 (S): N 117.352 117.352 117.684 -0.332 RESID 156 (S): HA 4.818 4.818 4.322 0.496 RESID 156 (S): C 173.409 173.409 174.132 -0.723 RESID 156 (S): CA 57.073 57.073 57.210 -0.137 RESID 156 (S): CB 65.150 65.150 63.514 1.636 RESID 156 (S): H 8.846 8.846 8.290 0.556 RESID 157 (E): N 120.688 120.688 121.471 -0.783 RESID 157 (E): HA 4.038 4.038 4.439 -0.401 RESID 157 (E): C 176.332 176.332 176.135 0.197 RESID 157 (E): CA 56.464 56.464 56.042 0.422 RESID 157 (E): CB 29.206 29.206 30.663 -1.457 RESID 157 (E): H 8.356 8.356 7.816 0.540 RESID 158 (V): N 126.906 126.906 119.282 7.624 RESID 158 (V): HA 3.449 3.449 4.783 -1.334 RESID 158 (V): C 176.382 176.382 174.337 2.045 RESID 158 (V): CA 59.584 59.584 57.739 1.845 RESID 158 (V): CB 31.160 31.160 32.551 -1.391 RESID 158 (V): H 8.561 8.561 8.087 0.474 RESID 159 (P): HA 4.403 4.403 4.246 0.157 RESID 159 (P): C 176.757 176.757 175.893 0.864 RESID 159 (P): CA 63.845 63.845 63.371 0.474 RESID 159 (P): CB 32.106 32.106 30.671 1.435 RESID 160 (E): N 122.904 122.904 123.016 -0.112 RESID 160 (E): HA 4.008 4.008 3.910 0.098 RESID 160 (E): C 179.132 179.132 176.680 2.452 RESID 160 (E): CA 59.407 59.407 58.417 0.990 RESID 160 (E): CB 28.991 28.991 29.936 -0.945 RESID 160 (E): H 8.650 8.650 8.544 0.106 RESID 161 (I): N 119.782 119.782 118.001 1.781 RESID 161 (I): HA 4.146 4.146 4.380 -0.234 RESID 161 (I): C 176.176 176.176 175.217 0.959 RESID 161 (I): CA 62.034 62.034 59.689 2.345 RESID 161 (I): CB 37.113 37.113 40.037 -2.924 RESID 161 (I): H 8.448 8.448 7.239 1.208 RESID 162 (F): N 117.594 117.594 127.042 -9.448 RESID 162 (F): C 176.115 176.115 176.573 -0.458 RESID 162 (F): CA 61.009 61.009 59.519 1.490 RESID 162 (F): CB 38.394 38.394 38.950 -0.556 RESID 162 (F): H 8.145 8.145 9.019 -0.874 RESID 163 (K): N 116.083 116.083 119.330 -3.247 RESID 163 (K): C 178.196 178.196 176.435 1.761 RESID 163 (K): CA 58.136 58.136 57.729 0.407 RESID 163 (K): CB 31.694 31.694 32.625 -0.931 RESID 163 (K): H 8.232 8.232 8.147 0.085 RESID 164 (S): N 113.680 113.680 112.740 0.940 RESID 164 (S): CA 55.205 55.205 56.442 -1.237 RESID 164 (S): CB 63.265 63.265 64.678 -1.413 RESID 164 (S): H 7.708 7.708 7.586 0.122 RESID 165 (P): HA 4.580 4.580 4.285 0.295 RESID 165 (P): C 177.541 177.541 176.509 1.032 RESID 165 (P): CA 63.950 63.950 64.030 -0.080 RESID 165 (P): CB 30.686 30.686 31.029 -0.342 RESID 166 (N): N 116.304 116.304 118.676 -2.372 RESID 166 (N): HA 5.029 5.029 4.316 0.713 RESID 166 (N): C 175.811 175.811 176.213 -0.402 RESID 166 (N): CA 51.962 51.962 54.631 -2.669 RESID 166 (N): CB 37.915 37.915 38.105 -0.190 RESID 166 (N): H 8.216 8.216 8.509 -0.293 RESID 167 (C): N 116.078 116.078 119.494 -3.416 RESID 167 (C): HA 4.011 4.011 4.245 -0.234 RESID 167 (C): C 175.057 175.057 176.071 -1.014 RESID 167 (C): CA 59.816 59.816 60.590 -0.774 RESID 167 (C): CB 27.446 27.446 26.436 1.010 RESID 167 (C): H 7.246 7.246 8.007 -0.761 RESID 168 (L): N 120.082 120.082 120.565 -0.483 RESID 168 (L): HA 3.880 3.880 4.189 -0.309 RESID 168 (L): C 178.541 178.541 178.487 0.054 RESID 168 (L): CA 57.734 57.734 56.426 1.308 RESID 168 (L): CB 38.825 38.825 40.122 -1.297 RESID 168 (L): H 8.451 8.451 8.061 0.390 RESID 169 (Q): N 116.700 116.700 120.227 -3.527 RESID 169 (Q): HA 4.064 4.064 3.977 0.087 RESID 169 (Q): C 177.378 177.378 178.047 -0.669 RESID 169 (Q): CA 57.675 57.675 58.645 -0.970 RESID 169 (Q): CB 27.710 27.710 28.308 -0.598 RESID 169 (Q): H 7.665 7.665 8.026 -0.361 RESID 170 (E): N 116.701 116.701 120.565 -3.864 RESID 170 (E): HA 4.214 4.214 4.198 0.016 RESID 170 (E): C 177.730 177.730 178.089 -0.359 RESID 170 (E): CA 56.899 56.899 58.749 -1.850 RESID 170 (E): H 7.405 7.405 7.847 -0.442 RESID 171 (L): N 118.021 118.021 114.209 3.812 RESID 171 (L): HA 4.209 4.209 4.689 -0.480 RESID 171 (L): C 177.005 177.005 176.373 0.632 RESID 171 (L): CA 55.870 55.870 54.174 1.696 RESID 171 (L): CB 43.680 43.680 42.721 0.959 RESID 171 (L): H 7.823 7.823 7.441 0.382 RESID 172 (L): N 117.580 117.580 122.921 -5.341 RESID 172 (L): HA 4.571 4.571 4.505 0.066 RESID 172 (L): C 176.411 176.411 175.613 0.798 RESID 172 (L): CA 53.972 53.972 54.263 -0.291 RESID 172 (L): CB 40.483 40.483 42.363 -1.880 RESID 172 (L): H 7.306 7.306 7.362 -0.056 RESID 173 (H): N 123.310 123.310 122.327 0.983 RESID 173 (H): C 179.022 179.022 174.925 4.097 RESID 173 (H): CA 56.693 56.693 54.680 2.013 RESID 173 (H): CB 29.371 29.371 31.049 -1.678 RESID 173 (H): H 8.028 8.028 8.466 -0.438 N HA C CA CB H RESID 13 (M): -0.196 ----- 1.124 1.226 1.920 0.333 RESID 14 (Q): -0.652 0.478 -0.604 -0.488 0.560 0.779 RESID 15 (E): -3.282 ----- 0.605 -1.101 -0.097 -0.117 RESID 16 (G): -2.259 ----- -1.558 -1.020 ----- -0.377 RESID 17 (L): -0.672 ----- 1.201 -0.502 -1.699 0.438 RESID 18 (S): 9.116 ----- ----- -0.234 1.549 3.289 RESID 19 (P): ----- ----- -2.816 ----- ----- ----- RESID 20 (N): 6.025 ----- ----- ----- ----- -0.632 RESID 25 (A): ----- ----- ----- ----- -0.671 ----- RESID 26 (K): -1.476 ----- ----- -2.745 ----- -1.120 RESID 31 (Y): ----- -0.364 -0.560 5.628 ----- ----- RESID 32 (T): -4.461 0.093 -3.403 -4.228 0.079 0.696 RESID 33 (R): -0.730 ----- 1.164 1.217 -0.509 1.177 RESID 34 (Y): -3.345 ----- ----- -2.268 ----- 1.506 RESID 35 (P): ----- ----- 0.193 ----- ----- ----- RESID 36 (S): -5.166 ----- 2.315 2.347 ----- -0.670 RESID 37 (S): 0.486 ----- 0.693 -0.248 5.579 -0.297 RESID 38 (N): -5.203 -0.141 0.421 -0.149 -0.761 0.210 RESID 39 (M): 2.977 0.464 0.646 0.454 -0.548 0.366 RESID 40 (L): -4.174 -0.220 0.074 -0.426 -1.387 -0.227 RESID 41 (K): -1.317 -0.551 0.143 -0.454 -1.445 -0.258 RESID 42 (T): -1.264 0.184 -0.996 -1.209 -0.629 -0.449 RESID 43 (Y): -0.817 -0.148 -3.314 3.128 -0.216 0.380 RESID 44 (F): 4.145 0.104 0.011 0.700 -0.620 -0.015 RESID 45 (S): -3.044 0.160 -1.081 -0.226 -0.703 0.009 RESID 46 (D): -3.961 0.088 -1.676 -2.335 -2.412 1.576 RESID 47 (V): 0.437 0.310 -0.256 -1.197 0.937 0.635 RESID 48 (K): -3.027 0.250 -0.324 -0.672 -1.081 -0.051 RESID 49 (F): 1.377 -0.364 -0.642 2.037 0.186 0.784 RESID 50 (N): -7.661 ----- 0.285 0.593 ----- -1.097 RESID 51 (R): -0.333 ----- ----- -0.487 ----- -1.214 RESID 52 (C): 1.748 -0.130 1.031 0.044 ----- -0.572 RESID 53 (I): 1.961 -0.386 0.184 0.933 0.856 0.350 RESID 54 (T): ----- ----- -0.746 0.014 ----- ----- RESID 55 (S): -3.224 ----- ----- ----- ----- -0.250 RESID 56 (Q): ----- ----- 2.204 ----- ----- ----- RESID 57 (L): -4.035 2.463 0.484 -1.763 -4.231 0.880 RESID 58 (I): 4.804 1.333 -0.127 -2.749 -6.713 0.196 RESID 59 (K): -0.510 ----- -1.447 -2.079 6.759 -0.176 RESID 60 (W): -0.655 -0.273 -0.188 1.152 3.840 -0.284 RESID 61 (F): 1.054 0.123 ----- -0.186 ----- -0.515 RESID 62 (S): 6.968 ----- 1.458 -5.504 ----- 0.443 RESID 63 (N): -7.809 ----- -0.807 4.085 ----- 0.049 RESID 64 (F): -5.977 ----- ----- -3.225 ----- -1.355 RESID 65 (R): -4.549 ----- ----- -0.777 ----- -0.322 RESID 66 (E): 2.900 0.371 -4.468 0.660 ----- -0.771 RESID 67 (F): -10.483 ----- -1.488 -0.889 ----- -1.446 RESID 68 (Y): -1.458 ----- -1.256 -0.285 ----- -1.175 RESID 69 (Y): -3.814 -0.148 2.840 0.543 ----- 0.565 RESID 70 (I): 5.858 0.679 1.373 1.175 -0.945 0.506 RESID 71 (Q): 0.050 0.399 0.109 -0.209 ----- 0.005 RESID 72 (M): -2.377 -0.003 -1.043 -1.380 ----- -0.183 RESID 73 (E): -1.258 -0.032 -1.124 1.116 ----- -0.627 RESID 74 (K): -1.341 -0.110 0.718 1.153 ----- 0.330 RESID 75 (Y): -1.284 -0.183 0.636 4.293 ----- 0.603 RESID 76 (A): 3.255 0.045 -0.448 0.711 0.275 0.043 RESID 77 (R): -3.721 -0.009 1.128 1.002 ----- 0.373 RESID 78 (Q): 0.966 -0.215 -0.887 -0.227 -0.873 0.086 RESID 79 (A): -2.266 0.193 0.091 -0.389 -1.633 -0.343 RESID 80 (I): -0.176 0.269 2.994 0.163 -0.704 -0.204 RESID 81 (N): 3.769 -0.025 -0.514 0.026 -1.046 0.116 RESID 82 (D): 1.859 0.020 -0.485 0.132 -1.511 0.201 RESID 83 (G): -0.153 ----- -0.230 0.241 ----- -0.046 RESID 84 (V): 2.913 -0.098 1.100 1.010 -0.859 0.333 RESID 85 (T): -6.004 0.051 -0.111 -1.183 0.262 0.135 RESID 86 (S): 0.501 0.310 -0.217 -1.155 -0.596 0.052 RESID 87 (T): 1.246 0.219 0.553 0.344 -0.273 0.167 RESID 88 (E): -1.485 -0.219 -0.376 -0.538 -0.425 -0.522 RESID 89 (E): -2.016 -0.134 -0.837 -1.133 -0.930 -0.348 RESID 90 (L): 6.141 -0.161 -1.007 -1.962 -2.942 -0.076 RESID 91 (S): 3.381 0.213 0.558 -2.475 0.687 0.354 RESID 92 (I): 1.033 0.157 -1.897 1.374 -3.999 0.714 RESID 93 (T): -2.875 0.290 0.294 -5.298 3.384 -1.522 RESID 94 (R): -10.634 -1.333 -0.315 2.920 -2.601 0.379 RESID 95 (D): -5.010 2.068 -0.790 -3.868 2.359 -0.603 RESID 96 (C): -6.085 ----- -2.623 -6.728 1.830 -1.213 RESID 97 (E): 3.731 ----- -0.571 0.461 -0.054 1.277 RESID 98 (L): 0.559 -0.649 -1.245 0.493 -2.003 0.663 RESID 99 (Y): -0.906 ----- -1.464 2.631 1.462 -1.099 RESID 100 (R): -0.436 ----- -0.178 1.724 -0.137 -0.037 RESID 101 (A): -2.027 0.010 1.845 -0.064 -1.103 0.335 RESID 102 (L): -2.197 0.130 -1.108 -0.229 -0.097 -0.364 RESID 103 (N): 0.640 ----- 0.104 0.164 -0.527 0.813 RESID 104 (M): -5.155 ----- ----- -0.724 -0.603 0.313 RESID 105 (H): -0.378 -0.529 -0.042 -0.202 ----- -0.867 RESID 106 (Y): -3.566 ----- -2.141 -1.231 -1.694 -0.782 RESID 107 (N): 1.297 -0.857 0.733 -0.939 -0.430 -0.085 RESID 108 (K): -1.395 -0.052 0.291 0.849 -1.030 -0.696 RESID 109 (A): -4.605 -0.343 1.538 2.305 0.392 0.274 RESID 110 (N): -4.126 0.039 -0.948 0.402 0.133 0.592 RESID 111 (D): -8.064 0.010 -1.137 -3.377 -2.335 -0.265 RESID 112 (F): 2.954 0.167 -2.124 -0.367 ----- -0.340 RESID 113 (E): 4.200 -0.217 -2.229 -0.539 ----- -1.009 RESID 114 (V): 14.439 -0.576 ----- -0.842 2.314 0.578 RESID 115 (P): ----- -0.094 -0.139 -0.394 -1.791 ----- RESID 116 (E): 3.038 ----- 0.330 -1.456 -1.345 -0.131 RESID 117 (R): -1.094 ----- -1.145 -1.305 -1.485 0.360 RESID 118 (F): -4.440 -0.048 -0.010 -0.177 -1.720 -0.283 RESID 119 (L): -0.118 -0.386 -0.255 3.051 -0.973 -0.686 RESID 120 (E): -3.427 ----- 0.840 -0.717 -0.901 -0.978 RESID 121 (V): 0.393 -0.023 1.628 0.670 -0.440 0.544 RESID 122 (A): 5.084 0.324 -1.348 -0.317 -1.570 0.978 RESID 123 (Q): 0.732 ----- -0.626 1.767 ----- 0.456 RESID 124 (I): 1.236 -0.011 0.582 0.622 ----- 0.249 RESID 125 (T): -0.041 ----- -1.080 1.251 ----- 0.134 RESID 126 (L): 2.592 -0.278 0.154 0.618 -0.427 0.773 RESID 127 (R): -2.248 -0.132 -0.922 1.772 -1.441 -0.090 RESID 128 (E): -1.495 -0.061 1.784 0.420 ----- 0.291 RESID 129 (F): -0.996 -0.447 -0.721 3.217 ----- 0.361 RESID 130 (F): -0.960 -0.166 -1.509 0.833 ----- -0.281 RESID 131 (N): -1.949 -0.025 0.570 -1.411 ----- 0.475 RESID 132 (A): -2.461 -0.056 -1.407 -0.132 -0.129 -0.192 RESID 133 (I): -1.598 -0.396 2.695 0.248 0.513 0.012 RESID 134 (I): 3.464 0.175 0.066 0.074 -1.585 0.698 RESID 135 (A): -0.627 0.215 -0.228 -2.155 -1.101 -0.987 RESID 136 (G): 3.196 ----- 2.011 0.859 ----- 0.249 RESID 137 (K): 1.322 0.446 1.536 -0.226 0.644 0.358 RESID 138 (D): -6.397 -1.586 -1.142 0.033 -4.303 0.218 RESID 139 (V): -3.282 -0.452 1.242 1.458 -2.027 -0.896 RESID 140 (D): 5.034 ----- -0.526 -4.792 1.185 -0.286 RESID 141 (P): ----- 0.163 0.133 -0.751 -0.609 ----- RESID 142 (S): -1.004 0.168 0.319 -1.782 0.408 0.067 RESID 143 (W): 1.664 -0.142 -0.003 0.438 -1.413 0.398 RESID 144 (K): -0.477 -0.555 -1.191 -0.540 -1.834 0.309 RESID 145 (K): -2.115 -0.473 0.430 0.609 -1.041 0.027 RESID 146 (A): -4.279 0.017 0.756 -0.907 -0.650 -0.818 RESID 147 (I): -1.062 0.127 1.107 -0.545 -0.738 -1.337 RESID 148 (Y): 3.080 0.542 -0.162 -2.149 -1.575 0.468 RESID 149 (K): -5.024 ----- -1.061 -0.108 -1.125 -0.559 RESID 150 (V): 0.332 -0.050 1.187 -0.710 -2.124 -0.442 RESID 151 (I): 3.767 ----- 3.850 -1.538 -4.234 0.399 RESID 152 (C): -0.244 -0.068 -0.953 2.472 8.719 0.811 RESID 153 (K): -3.647 ----- 2.020 0.079 0.743 -0.957 RESID 154 (L): -2.243 0.194 0.677 -1.256 -2.682 0.078 RESID 155 (D): 2.752 ----- 2.290 1.326 -1.812 -0.300 RESID 156 (S): -0.332 0.496 -0.723 -0.137 1.636 0.556 RESID 157 (E): -0.783 -0.401 0.197 0.422 -1.457 0.540 RESID 158 (V): 7.624 -1.334 2.045 1.845 -1.391 0.474 RESID 159 (P): ----- 0.157 0.864 0.474 1.435 ----- RESID 160 (E): -0.112 0.098 2.452 0.990 -0.945 0.106 RESID 161 (I): 1.781 -0.234 0.959 2.345 -2.924 1.208 RESID 162 (F): -9.448 ----- -0.458 1.490 -0.556 -0.874 RESID 163 (K): -3.247 ----- 1.761 0.407 -0.931 0.085 RESID 164 (S): 0.940 ----- ----- -1.237 -1.413 0.122 RESID 165 (P): ----- 0.295 1.032 -0.080 -0.342 ----- RESID 166 (N): -2.372 0.713 -0.402 -2.669 -0.190 -0.293 RESID 167 (C): -3.416 -0.234 -1.014 -0.774 1.010 -0.761 RESID 168 (L): -0.483 -0.309 0.054 1.308 -1.297 0.390 RESID 169 (Q): -3.527 0.087 -0.669 -0.970 -0.598 -0.361 RESID 170 (E): -3.864 0.016 -0.359 -1.850 ----- -0.442 RESID 171 (L): 3.812 -0.480 0.632 1.696 0.959 0.382 RESID 172 (L): -5.341 0.066 0.798 -0.291 -1.880 -0.056 RESID 173 (H): 0.983 ----- 4.097 2.013 -1.678 -0.438 DATA CS_STAT_INFO N RMS: 3.788 ppm Count: 144 Average Difference: 0.712 +/- 3.734 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 104 Average Difference: 0.009 +/- 0.510 ppm DATA CS_STAT_INFO C RMS: 1.349 ppm Count: 141 Average Difference: 0.003 +/- 1.354 ppm DATA CS_STAT_INFO CA RMS: 1.796 ppm Count: 148 Average Difference: 0.149 +/- 1.796 ppm DATA CS_STAT_INFO CB RMS: 2.035 ppm Count: 112 Average Difference: 0.513 +/- 1.978 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 144 Average Difference: 0.005 +/- 0.675 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 123.631 1.536 RESID 12 (A): C 177.566 177.566 175.113 2.453 RESID 12 (A): CA 52.067 52.067 52.494 -0.427 RESID 12 (A): CB 18.456 18.456 21.336 -2.880 RESID 12 (A): H 8.311 8.311 8.077 0.234 RESID 13 (M): N 119.278 119.278 113.786 5.492 RESID 13 (M): C 176.325 176.325 174.294 2.031 RESID 13 (M): CA 54.992 54.992 55.849 -0.857 RESID 13 (M): CB 32.308 32.308 33.141 -0.833 RESID 13 (M): H 8.269 8.269 8.182 0.087 RESID 14 (Q): N 120.869 120.869 122.035 -1.166 RESID 14 (Q): HA 4.399 4.399 4.522 -0.123 RESID 14 (Q): C 175.644 175.644 175.046 0.598 RESID 14 (Q): CA 55.139 55.139 55.287 -0.148 RESID 14 (Q): CB 29.051 29.051 29.639 -0.588 RESID 14 (Q): H 8.501 8.501 8.043 0.458 RESID 15 (E): N 122.042 122.042 122.152 -0.110 RESID 15 (E): C 176.242 176.242 175.451 0.791 RESID 15 (E): CA 56.064 56.064 55.099 0.965 RESID 15 (E): CB 29.302 29.302 31.144 -1.842 RESID 15 (E): H 8.547 8.547 8.366 0.181 RESID 16 (G): N 108.821 108.821 109.496 -0.675 RESID 16 (G): C 172.949 172.949 173.885 -0.936 RESID 16 (G): CA 44.227 44.227 45.082 -0.855 RESID 16 (G): H 8.100 8.100 8.472 -0.372 RESID 17 (L): N 120.315 120.315 122.287 -1.972 RESID 17 (L): C 177.334 177.334 177.084 0.250 RESID 17 (L): CA 53.544 53.544 54.676 -1.133 RESID 17 (L): CB 42.140 42.140 42.514 -0.374 RESID 17 (L): H 8.222 8.222 7.641 0.581 RESID 18 (S): N 126.547 126.547 120.865 5.682 RESID 18 (S): CA 56.851 56.851 57.026 -0.175 RESID 18 (S): CB 64.636 64.636 63.145 1.491 RESID 18 (S): H 11.627 11.627 8.511 3.116 RESID 19 (P): C 175.118 175.118 176.596 -1.478 RESID 20 (N): N 121.372 121.372 116.681 4.691 RESID 20 (N): H 8.172 8.172 8.672 -0.500 RESID 25 (A): CB 18.020 18.020 18.598 -0.578 RESID 26 (K): N 118.490 118.490 119.025 -0.535 RESID 26 (K): CA 56.146 56.146 58.720 -2.574 RESID 26 (K): H 6.794 6.794 7.573 -0.779 RESID 31 (Y): HA 4.398 4.398 4.678 -0.280 RESID 31 (Y): C 173.714 173.714 176.575 -2.861 RESID 31 (Y): CA 59.757 59.757 57.177 2.580 RESID 32 (T): N 111.928 111.928 112.322 -0.394 RESID 32 (T): HA 4.209 4.209 3.822 0.387 RESID 32 (T): C 171.061 171.061 175.009 -3.948 RESID 32 (T): CA 56.905 56.905 65.520 -8.615 RESID 32 (T): CB 69.707 69.707 68.305 1.402 RESID 32 (T): H 8.237 8.237 9.091 -0.854 RESID 33 (R): N 124.856 124.856 115.537 9.319 RESID 33 (R): C 176.451 176.451 174.564 1.887 RESID 33 (R): CA 55.627 55.627 56.620 -0.993 RESID 33 (R): CB 29.861 29.861 28.201 1.660 RESID 33 (R): H 9.159 9.159 7.960 1.199 RESID 34 (Y): N 117.908 117.908 117.975 -0.067 RESID 34 (Y): CA 55.320 55.320 55.938 -0.618 RESID 34 (Y): H 8.995 8.995 7.664 1.331 RESID 35 (P): C 177.280 177.280 177.736 -0.456 RESID 36 (S): N 116.410 116.410 120.116 -3.706 RESID 36 (S): C 178.938 178.938 176.055 2.883 RESID 36 (S): CA 64.815 64.815 61.292 3.523 RESID 36 (S): H 8.106 8.106 8.737 -0.631 RESID 37 (S): N 117.488 117.488 117.328 0.160 RESID 37 (S): C 177.698 177.698 176.419 1.279 RESID 37 (S): CA 61.357 61.357 61.499 -0.142 RESID 37 (S): CB 68.118 68.118 62.856 5.262 RESID 37 (S): H 8.169 8.169 8.264 -0.095 RESID 38 (N): N 115.638 115.638 119.602 -3.964 RESID 38 (N): HA 4.259 4.259 4.280 -0.021 RESID 38 (N): C 177.868 177.868 177.523 0.345 RESID 38 (N): CA 55.907 55.907 56.167 -0.260 RESID 38 (N): CB 37.230 37.230 38.280 -1.050 RESID 38 (N): H 8.284 8.284 7.787 0.497 RESID 39 (M): N 121.352 121.352 118.328 3.024 RESID 39 (M): HA 4.170 4.170 3.681 0.489 RESID 39 (M): C 179.068 179.068 178.427 0.641 RESID 39 (M): CA 58.751 58.751 58.235 0.516 RESID 39 (M): CB 31.850 31.850 32.327 -0.477 RESID 39 (M): H 7.857 7.857 7.431 0.426 RESID 40 (L): N 118.936 118.936 122.827 -3.891 RESID 40 (L): HA 4.139 4.139 4.072 0.067 RESID 40 (L): C 178.700 178.700 178.281 0.419 RESID 40 (L): CA 58.455 58.455 58.480 -0.025 RESID 40 (L): CB 40.304 40.304 41.209 -0.905 RESID 40 (L): H 8.167 8.167 8.325 -0.158 RESID 41 (K): N 116.791 116.791 118.260 -1.469 RESID 41 (K): HA 3.475 3.475 3.901 -0.426 RESID 41 (K): C 178.793 178.793 178.844 -0.051 RESID 41 (K): CA 59.161 59.161 59.659 -0.498 RESID 41 (K): CB 30.992 30.992 32.463 -1.471 RESID 41 (K): H 7.632 7.632 7.789 -0.157 RESID 42 (T): N 112.819 112.819 113.632 -0.813 RESID 42 (T): HA 4.230 4.230 4.095 0.135 RESID 42 (T): C 176.142 176.142 177.015 -0.873 RESID 42 (T): CA 65.107 65.107 66.129 -1.022 RESID 42 (T): CB 68.306 68.306 68.696 -0.390 RESID 42 (T): H 7.469 7.469 7.956 -0.487 RESID 43 (Y): N 118.565 118.565 118.321 0.244 RESID 43 (Y): HA 4.204 4.204 4.529 -0.325 RESID 43 (Y): C 174.240 174.240 177.426 -3.186 RESID 43 (Y): CA 60.886 60.886 57.380 3.506 RESID 43 (Y): CB 38.165 38.165 38.761 -0.596 RESID 43 (Y): H 7.978 7.978 7.641 0.337 RESID 44 (F): N 120.980 120.980 119.889 1.091 RESID 44 (F): HA 4.920 4.920 5.087 -0.167 RESID 44 (F): C 176.436 176.436 176.693 -0.257 RESID 44 (F): CA 56.672 56.672 56.310 0.361 RESID 44 (F): CB 36.570 36.570 36.590 -0.020 RESID 44 (F): H 7.955 7.955 8.329 -0.374 RESID 45 (S): N 113.407 113.407 116.877 -3.470 RESID 45 (S): HA 4.373 4.373 4.286 0.087 RESID 45 (S): C 174.424 174.424 175.276 -0.852 RESID 45 (S): CA 61.037 61.037 60.799 0.238 RESID 45 (S): CB 62.711 62.711 63.413 -0.702 RESID 45 (S): H 7.932 7.932 7.862 0.070 RESID 46 (D): N 118.099 118.099 117.223 0.876 RESID 46 (D): HA 4.572 4.572 4.548 0.024 RESID 46 (D): C 174.866 174.866 176.301 -1.435 RESID 46 (D): CA 53.602 53.602 54.595 -0.993 RESID 46 (D): CB 38.992 38.992 40.936 -1.944 RESID 46 (D): H 9.889 9.889 8.601 1.288 RESID 47 (V): N 121.496 121.496 122.055 -0.559 RESID 47 (V): HA 4.058 4.058 4.110 -0.052 RESID 47 (V): C 174.676 174.676 174.727 -0.051 RESID 47 (V): CA 61.006 61.006 60.542 0.464 RESID 47 (V): CB 32.110 32.110 31.294 0.816 RESID 47 (V): H 7.781 7.781 7.553 0.228 RESID 48 (K): N 126.100 126.100 129.394 -3.294 RESID 48 (K): HA 4.402 4.402 4.001 0.401 RESID 48 (K): C 175.564 175.564 175.826 -0.262 RESID 48 (K): CA 54.874 54.874 55.769 -0.895 RESID 48 (K): CB 30.189 30.189 30.929 -0.740 RESID 48 (K): H 8.245 8.245 8.555 -0.310 RESID 49 (F): N 125.341 125.341 123.053 2.288 RESID 49 (F): HA 3.813 3.813 4.303 -0.490 RESID 49 (F): C 175.708 175.708 176.218 -0.510 RESID 49 (F): CA 60.861 60.861 58.489 2.372 RESID 49 (F): CB 38.616 38.616 37.390 1.226 RESID 49 (F): H 8.626 8.626 7.563 1.063 RESID 50 (N): N 115.408 115.408 122.583 -7.175 RESID 50 (N): C 176.072 176.072 175.487 0.585 RESID 50 (N): CA 51.730 51.730 51.856 -0.126 RESID 50 (N): H 7.030 7.030 7.939 -0.909 RESID 51 (R): N 122.706 122.706 123.978 -1.272 RESID 51 (R): CA 59.534 59.534 59.017 0.517 RESID 51 (R): H 7.790 7.790 9.040 -1.250 RESID 52 (C): N 117.340 117.340 115.326 2.014 RESID 52 (C): HA 4.108 4.108 4.703 -0.595 RESID 52 (C): C 178.200 178.200 177.257 0.943 RESID 52 (C): CA 61.143 61.143 60.520 0.623 RESID 52 (C): H 7.681 7.681 8.092 -0.411 RESID 53 (I): N 122.321 122.321 119.319 3.002 RESID 53 (I): HA 3.588 3.588 3.776 -0.188 RESID 53 (I): C 177.492 177.492 177.223 0.269 RESID 53 (I): CA 64.109 64.109 63.895 0.214 RESID 53 (I): CB 37.603 37.603 37.255 0.348 RESID 53 (I): H 8.035 8.035 7.446 0.589 RESID 54 (T): C 175.903 175.903 176.517 -0.614 RESID 54 (T): CA 67.308 67.308 67.621 -0.312 RESID 55 (S): N 113.819 113.819 117.502 -3.683 RESID 55 (S): H 7.844 7.844 7.914 -0.070 RESID 56 (Q): C 179.792 179.792 177.768 2.024 RESID 57 (L): N 116.701 116.701 121.346 -4.645 RESID 57 (L): HA 4.519 4.519 3.439 1.080 RESID 57 (L): C 178.775 178.775 178.645 0.130 RESID 57 (L): CA 55.232 55.232 57.707 -2.475 RESID 57 (L): CB 37.131 37.131 41.907 -4.776 RESID 57 (L): H 8.267 8.267 7.550 0.717 RESID 58 (I): N 122.522 122.522 117.823 4.699 RESID 58 (I): HA 4.640 4.640 3.792 0.848 RESID 58 (I): C 177.380 177.380 178.349 -0.969 RESID 58 (I): CA 62.163 62.163 63.458 -1.295 RESID 58 (I): CB 30.657 30.657 36.334 -5.677 RESID 58 (I): H 8.111 8.111 8.128 -0.017 RESID 59 (K): N 121.002 121.002 121.726 -0.724 RESID 59 (K): C 177.600 177.600 178.860 -1.260 RESID 59 (K): CA 57.570 57.570 58.647 -1.077 RESID 59 (K): CB 39.101 39.101 31.766 7.335 RESID 59 (K): H 7.432 7.432 7.706 -0.274 RESID 60 (W): N 118.679 118.679 119.637 -0.958 RESID 60 (W): HA 3.739 3.739 3.969 -0.230 RESID 60 (W): C 178.246 178.246 178.739 -0.493 RESID 60 (W): CA 59.818 59.818 58.113 1.705 RESID 60 (W): CB 31.851 31.851 28.059 3.792 RESID 60 (W): H 7.565 7.565 7.726 -0.161 RESID 61 (F): N 118.005 118.005 116.186 1.819 RESID 61 (F): HA 3.882 3.882 3.926 -0.044 RESID 61 (F): CA 60.054 60.054 62.048 -1.994 RESID 61 (F): H 7.819 7.819 8.612 -0.793 RESID 62 (S): N 121.144 121.144 115.105 6.039 RESID 62 (S): C 177.840 177.840 176.610 1.230 RESID 62 (S): CA 55.892 55.892 60.868 -4.976 RESID 62 (S): H 8.878 8.878 8.193 0.685 RESID 63 (N): N 115.303 115.303 121.136 -5.833 RESID 63 (N): C 177.222 177.222 176.837 0.385 RESID 63 (N): CA 60.467 60.467 56.225 4.242 RESID 63 (N): H 8.001 8.001 7.767 0.234 RESID 64 (F): N 112.571 112.571 117.750 -5.179 RESID 64 (F): CA 56.453 56.453 60.544 -4.091 RESID 64 (F): H 7.082 7.082 7.348 -0.266 RESID 65 (R): N 116.695 116.695 119.588 -2.893 RESID 65 (R): CA 59.590 59.590 59.478 0.112 RESID 65 (R): H 8.091 8.091 8.077 0.014 RESID 66 (E): N 121.653 121.653 118.626 3.027 RESID 66 (E): HA 4.739 4.739 4.255 0.484 RESID 66 (E): C 174.621 174.621 179.218 -4.597 RESID 66 (E): CA 59.583 59.583 59.252 0.331 RESID 66 (E): H 7.597 7.597 7.953 -0.356 RESID 67 (F): N 111.578 111.578 119.738 -8.160 RESID 67 (F): C 176.164 176.164 178.291 -2.127 RESID 67 (F): CA 61.156 61.156 59.162 1.994 RESID 67 (F): H 7.067 7.067 8.494 -1.427 RESID 68 (Y): N 119.370 119.370 119.961 -0.591 RESID 68 (Y): C 176.844 176.844 178.575 -1.731 RESID 68 (Y): CA 61.758 61.758 62.210 -0.452 RESID 68 (Y): H 7.442 7.442 8.765 -1.323 RESID 69 (Y): N 116.047 116.047 120.998 -4.951 RESID 69 (Y): HA 4.086 4.086 4.169 -0.083 RESID 69 (Y): C 180.328 180.328 177.725 2.603 RESID 69 (Y): CA 61.528 61.528 62.214 -0.686 RESID 69 (Y): H 9.127 9.127 8.547 0.580 RESID 70 (I): N 124.738 124.738 117.985 6.753 RESID 70 (I): HA 3.828 3.828 3.834 -0.006 RESID 70 (I): C 179.585 179.585 178.592 0.993 RESID 70 (I): CA 65.787 65.787 63.731 2.056 RESID 70 (I): CB 36.435 36.435 36.754 -0.319 RESID 70 (I): H 8.631 8.631 8.355 0.276 RESID 71 (Q): N 117.940 117.940 118.968 -1.028 RESID 71 (Q): HA 3.826 3.826 3.609 0.217 RESID 71 (Q): C 178.192 178.192 178.213 -0.021 RESID 71 (Q): CA 57.779 57.779 58.407 -0.628 RESID 71 (Q): H 7.738 7.738 8.144 -0.406 RESID 72 (M): N 117.353 117.353 118.369 -1.016 RESID 72 (M): HA 4.112 4.112 4.103 0.009 RESID 72 (M): C 177.203 177.203 178.167 -0.964 RESID 72 (M): CA 57.272 57.272 57.383 -0.111 RESID 72 (M): H 7.844 7.844 7.981 -0.137 RESID 73 (E): N 117.858 117.858 120.074 -2.216 RESID 73 (E): HA 3.572 3.572 3.709 -0.137 RESID 73 (E): C 177.344 177.344 178.524 -1.180 RESID 73 (E): CA 60.324 60.324 59.679 0.645 RESID 73 (E): H 7.503 7.503 7.760 -0.257 RESID 74 (K): N 118.716 118.716 119.866 -1.150 RESID 74 (K): HA 3.867 3.867 4.016 -0.149 RESID 74 (K): C 180.077 180.077 179.297 0.780 RESID 74 (K): CA 59.754 59.754 58.893 0.861 RESID 74 (K): H 7.912 7.912 7.627 0.285 RESID 75 (Y): N 117.309 117.309 118.840 -1.531 RESID 75 (Y): HA 4.085 4.085 4.231 -0.146 RESID 75 (Y): C 178.874 178.874 178.254 0.620 RESID 75 (Y): CA 63.306 63.306 59.353 3.953 RESID 75 (Y): H 8.421 8.421 8.198 0.223 RESID 76 (A): N 125.392 125.392 121.608 3.784 RESID 76 (A): HA 4.221 4.221 3.525 0.696 RESID 76 (A): C 178.850 178.850 179.450 -0.600 RESID 76 (A): CA 56.280 56.280 55.117 1.163 RESID 76 (A): CB 18.687 18.687 18.486 0.201 RESID 76 (A): H 8.553 8.553 8.371 0.182 RESID 77 (R): N 115.067 115.067 118.263 -3.196 RESID 77 (R): HA 3.935 3.935 3.827 0.108 RESID 77 (R): C 179.341 179.341 178.724 0.617 RESID 77 (R): CA 60.499 60.499 59.993 0.506 RESID 77 (R): H 8.471 8.471 8.161 0.310 RESID 78 (Q): N 120.107 120.107 119.277 0.830 RESID 78 (Q): HA 3.921 3.921 4.009 -0.088 RESID 78 (Q): C 177.289 177.289 178.106 -0.817 RESID 78 (Q): CA 58.619 58.619 58.734 -0.115 RESID 78 (Q): CB 27.752 27.752 28.648 -0.896 RESID 78 (Q): H 8.142 8.142 8.077 0.065 RESID 79 (A): N 120.809 120.809 122.586 -1.777 RESID 79 (A): HA 4.308 4.308 3.918 0.390 RESID 79 (A): C 179.924 179.924 179.548 0.376 RESID 79 (A): CA 54.970 54.970 55.044 -0.074 RESID 79 (A): CB 17.064 17.064 18.027 -0.963 RESID 79 (A): H 7.811 7.811 7.829 -0.018 RESID 80 (I): N 118.524 118.524 118.504 0.020 RESID 80 (I): HA 3.894 3.894 3.683 0.211 RESID 80 (I): C 181.268 181.268 178.150 3.118 RESID 80 (I): CA 64.841 64.841 64.036 0.805 RESID 80 (I): CB 37.125 37.125 37.730 -0.605 RESID 80 (I): H 7.837 7.837 7.834 0.003 RESID 81 (N): N 121.233 121.233 116.863 4.370 RESID 81 (N): HA 4.398 4.398 4.426 -0.028 RESID 81 (N): C 176.546 176.546 176.657 -0.111 RESID 81 (N): CA 55.892 55.892 55.366 0.526 RESID 81 (N): CB 37.603 37.603 38.683 -1.080 RESID 81 (N): H 8.262 8.262 7.944 0.318 RESID 82 (D): N 119.240 119.240 116.782 2.458 RESID 82 (D): HA 4.666 4.666 4.702 -0.036 RESID 82 (D): C 176.767 176.767 177.177 -0.410 RESID 82 (D): CA 54.771 54.771 54.276 0.495 RESID 82 (D): CB 40.121 40.121 42.130 -2.009 RESID 82 (D): H 8.316 8.316 7.890 0.426 RESID 83 (G): N 106.913 106.913 106.974 -0.061 RESID 83 (G): C 174.601 174.601 173.963 0.638 RESID 83 (G): CA 45.214 45.214 44.822 0.392 RESID 83 (G): H 7.810 7.810 8.128 -0.318 RESID 84 (V): N 122.981 122.981 123.302 -0.321 RESID 84 (V): HA 3.850 3.850 4.062 -0.212 RESID 84 (V): C 177.265 177.265 175.412 1.853 RESID 84 (V): CA 64.270 64.270 63.143 1.127 RESID 84 (V): CB 30.471 30.471 31.382 -0.911 RESID 84 (V): H 8.157 8.157 7.985 0.172 RESID 85 (T): N 115.232 115.232 115.902 -0.670 RESID 85 (T): HA 4.716 4.716 4.678 0.038 RESID 85 (T): C 174.489 174.489 174.440 0.049 RESID 85 (T): CA 61.618 61.618 61.352 0.266 RESID 85 (T): CB 70.081 70.081 70.209 -0.128 RESID 85 (T): H 8.890 8.890 8.531 0.359 RESID 86 (S): N 117.009 117.009 118.856 -1.847 RESID 86 (S): HA 5.046 5.046 4.835 0.211 RESID 86 (S): C 174.473 174.473 175.151 -0.678 RESID 86 (S): CA 55.922 55.922 57.642 -1.720 RESID 86 (S): CB 64.385 64.385 65.570 -1.185 RESID 86 (S): H 7.704 7.704 7.901 -0.197 RESID 87 (T): N 118.634 118.634 117.375 1.259 RESID 87 (T): HA 4.065 4.065 3.573 0.492 RESID 87 (T): C 176.047 176.047 175.623 0.424 RESID 87 (T): CA 64.983 64.983 64.363 0.620 RESID 87 (T): CB 68.045 68.045 68.281 -0.236 RESID 87 (T): H 8.711 8.711 8.671 0.040 RESID 88 (E): N 117.889 117.889 119.671 -1.782 RESID 88 (E): HA 3.881 3.881 4.165 -0.284 RESID 88 (E): C 177.146 177.146 176.976 0.170 RESID 88 (E): CA 57.814 57.814 57.640 0.174 RESID 88 (E): CB 28.050 28.050 29.062 -1.012 RESID 88 (E): H 8.152 8.152 8.379 -0.227 RESID 89 (E): N 115.617 115.617 117.577 -1.960 RESID 89 (E): HA 4.149 4.149 4.251 -0.102 RESID 89 (E): C 176.192 176.192 176.083 0.109 RESID 89 (E): CA 56.133 56.133 56.954 -0.821 RESID 89 (E): CB 29.415 29.415 30.359 -0.944 RESID 89 (E): H 7.311 7.311 7.778 -0.467 RESID 90 (L): N 120.870 120.870 114.233 6.637 RESID 90 (L): HA 4.439 4.439 4.710 -0.271 RESID 90 (L): C 175.267 175.267 175.274 -0.007 RESID 90 (L): CA 53.504 53.504 52.505 0.999 RESID 90 (L): CB 40.479 40.479 42.848 -2.369 RESID 90 (L): H 7.311 7.311 7.294 0.017 RESID 91 (S): N 118.376 118.376 116.941 1.435 RESID 91 (S): HA 4.747 4.747 4.339 0.408 RESID 91 (S): C 173.332 173.332 173.653 -0.321 RESID 91 (S): CA 56.314 56.314 59.563 -3.249 RESID 91 (S): CB 64.615 64.615 62.162 2.453 RESID 91 (S): H 8.221 8.221 8.072 0.148 RESID 92 (I): N 122.247 122.247 122.519 -0.272 RESID 92 (I): HA 4.537 4.537 4.297 0.240 RESID 92 (I): C 174.059 174.059 175.137 -1.078 RESID 92 (I): CA 59.881 59.881 59.351 0.530 RESID 92 (I): CB 37.820 37.820 42.414 -4.594 RESID 92 (I): H 8.570 8.570 7.575 0.995 RESID 93 (T): N 116.069 116.069 120.701 -4.632 RESID 93 (T): HA 4.580 4.580 4.196 0.384 RESID 93 (T): C 175.049 175.049 173.739 1.310 RESID 93 (T): CA 58.988 58.988 64.371 -5.383 RESID 93 (T): CB 71.362 71.362 67.990 3.372 RESID 93 (T): H 7.224 7.224 8.472 -1.248 RESID 94 (R): N 116.595 116.595 123.860 -7.265 RESID 94 (R): HA 3.077 3.077 4.474 -1.397 RESID 94 (R): C 175.076 175.076 174.996 0.080 RESID 94 (R): CA 57.119 57.119 54.403 2.716 RESID 94 (R): CB 27.838 27.838 33.417 -5.579 RESID 94 (R): H 8.596 8.596 8.290 0.306 RESID 95 (D): N 113.735 113.735 123.511 -9.776 RESID 95 (D): HA 4.765 4.765 3.464 1.301 RESID 95 (D): C 175.876 175.876 174.697 1.179 RESID 95 (D): CA 53.156 53.156 54.217 -1.061 RESID 95 (D): CB 41.166 41.166 38.937 2.229 RESID 95 (D): H 7.607 7.607 8.812 -1.205 RESID 96 (C): N 116.012 116.012 118.008 -1.996 RESID 96 (C): C 174.361 174.361 175.683 -1.322 RESID 96 (C): CA 56.562 56.562 59.681 -3.119 RESID 96 (C): CB 29.416 29.416 30.074 -0.658 RESID 96 (C): H 7.094 7.094 8.164 -1.070 RESID 97 (E): N 123.087 123.087 122.279 0.808 RESID 97 (E): C 178.748 178.748 178.742 0.006 RESID 97 (E): CA 59.912 59.912 59.563 0.349 RESID 97 (E): CB 29.195 29.195 28.963 0.232 RESID 97 (E): H 9.003 9.003 8.449 0.554 RESID 98 (L): N 120.942 120.942 120.803 0.139 RESID 98 (L): HA 3.614 3.614 4.124 -0.510 RESID 98 (L): C 177.796 177.796 178.790 -0.994 RESID 98 (L): CA 58.090 58.090 57.787 0.303 RESID 98 (L): CB 39.778 39.778 41.761 -1.983 RESID 98 (L): H 8.656 8.656 7.918 0.738 RESID 99 (Y): N 118.313 118.313 118.281 0.032 RESID 99 (Y): C 177.077 177.077 178.332 -1.255 RESID 99 (Y): CA 62.622 62.622 61.890 0.732 RESID 99 (Y): CB 38.742 38.742 37.696 1.046 RESID 99 (Y): H 7.522 7.522 8.144 -0.622 RESID 100 (R): N 118.101 118.101 118.839 -0.738 RESID 100 (R): C 178.616 178.616 178.749 -0.133 RESID 100 (R): CA 59.915 59.915 59.468 0.447 RESID 100 (R): CB 29.100 29.100 30.018 -0.918 RESID 100 (R): H 8.243 8.243 8.660 -0.417 RESID 101 (A): N 120.972 120.972 123.310 -2.338 RESID 101 (A): HA 4.145 4.145 4.192 -0.047 RESID 101 (A): C 181.359 181.359 179.428 1.931 RESID 101 (A): CA 55.057 55.057 55.258 -0.201 RESID 101 (A): CB 17.543 17.543 18.703 -1.160 RESID 101 (A): H 8.352 8.352 8.108 0.244 RESID 102 (L): N 115.683 115.683 117.068 -1.385 RESID 102 (L): HA 4.333 4.333 4.227 0.106 RESID 102 (L): C 178.583 178.583 179.282 -0.699 RESID 102 (L): CA 57.634 57.634 57.248 0.386 RESID 102 (L): CB 41.716 41.716 41.060 0.656 RESID 102 (L): H 7.960 7.960 8.179 -0.219 RESID 103 (N): N 118.957 118.957 120.039 -1.082 RESID 103 (N): C 177.470 177.470 177.836 -0.366 RESID 103 (N): CA 56.974 56.974 55.959 1.014 RESID 103 (N): CB 38.140 38.140 38.580 -0.440 RESID 103 (N): H 9.301 9.301 8.398 0.903 RESID 104 (M): N 113.763 113.763 118.881 -5.118 RESID 104 (M): CA 57.362 57.362 58.420 -1.058 RESID 104 (M): CB 31.895 31.895 32.811 -0.916 RESID 104 (M): H 8.332 8.332 8.098 0.234 RESID 105 (H): N 116.024 116.024 116.840 -0.816 RESID 105 (H): HA 3.764 3.764 4.392 -0.628 RESID 105 (H): C 176.939 176.939 176.400 0.539 RESID 105 (H): CA 59.069 59.069 59.124 -0.056 RESID 105 (H): H 7.156 7.156 8.155 -0.999 RESID 106 (Y): N 113.161 113.161 116.719 -3.558 RESID 106 (Y): C 173.767 173.767 176.123 -2.356 RESID 106 (Y): CA 58.488 58.488 60.273 -1.784 RESID 106 (Y): CB 38.225 38.225 39.750 -1.525 RESID 106 (Y): H 7.204 7.204 8.385 -1.181 RESID 107 (N): N 118.875 118.875 113.123 5.752 RESID 107 (N): HA 3.922 3.922 4.907 -0.985 RESID 107 (N): C 175.815 175.815 173.753 2.062 RESID 107 (N): CA 51.233 51.233 52.957 -1.724 RESID 107 (N): CB 38.142 38.142 40.069 -1.927 RESID 107 (N): H 8.127 8.127 7.838 0.289 RESID 108 (K): N 122.850 122.850 120.206 2.644 RESID 108 (K): HA 3.954 3.954 4.597 -0.643 RESID 108 (K): C 177.586 177.586 176.622 0.964 RESID 108 (K): CA 59.749 59.749 57.016 2.733 RESID 108 (K): CB 31.498 31.498 32.417 -0.919 RESID 108 (K): H 7.772 7.772 8.622 -0.850 RESID 109 (A): N 118.054 118.054 119.942 -1.888 RESID 109 (A): HA 4.137 4.137 4.023 0.114 RESID 109 (A): C 177.889 177.889 178.282 -0.393 RESID 109 (A): CA 52.299 52.299 52.728 -0.429 RESID 109 (A): CB 17.787 17.787 17.095 0.692 RESID 109 (A): H 8.307 8.307 8.300 0.007 RESID 110 (N): N 115.542 115.542 115.809 -0.267 RESID 110 (N): HA 4.480 4.480 4.385 0.095 RESID 110 (N): C 174.277 174.277 175.349 -1.072 RESID 110 (N): CA 53.504 53.504 56.066 -2.562 RESID 110 (N): CB 37.283 37.283 37.826 -0.543 RESID 110 (N): H 8.353 8.353 8.582 -0.229 RESID 111 (D): N 114.692 114.692 117.322 -2.630 RESID 111 (D): HA 4.485 4.485 4.667 -0.182 RESID 111 (D): C 174.868 174.868 175.617 -0.749 RESID 111 (D): CA 53.227 53.227 54.061 -0.834 RESID 111 (D): CB 39.228 39.228 41.349 -2.121 RESID 111 (D): H 8.297 8.297 8.236 0.061 RESID 112 (F): N 120.927 120.927 121.236 -0.309 RESID 112 (F): HA 4.752 4.752 4.567 0.185 RESID 112 (F): C 174.633 174.633 176.356 -1.723 RESID 112 (F): CA 56.346 56.346 58.424 -2.078 RESID 112 (F): H 7.784 7.784 8.230 -0.446 RESID 113 (E): N 128.111 128.111 124.734 3.377 RESID 113 (E): HA 4.011 4.011 4.490 -0.479 RESID 113 (E): C 173.502 173.502 175.910 -2.408 RESID 113 (E): CA 55.100 55.100 56.319 -1.219 RESID 113 (E): H 7.752 7.752 8.778 -1.026 RESID 114 (V): N 129.326 129.326 113.457 15.869 RESID 114 (V): HA 3.241 3.241 3.725 -0.484 RESID 114 (V): CA 60.838 60.838 61.456 -0.618 RESID 114 (V): CB 32.609 32.609 30.869 1.740 RESID 114 (V): H 8.008 8.008 7.921 0.087 RESID 115 (P): HA 4.429 4.429 4.507 -0.078 RESID 115 (P): C 177.421 177.421 177.971 -0.550 RESID 115 (P): CA 61.882 61.882 62.925 -1.043 RESID 115 (P): CB 30.974 30.974 32.751 -1.776 RESID 116 (E): N 123.936 123.936 120.716 3.220 RESID 116 (E): C 179.034 179.034 178.742 0.292 RESID 116 (E): CA 58.913 58.913 60.786 -1.873 RESID 116 (E): CB 28.378 28.378 29.241 -0.863 RESID 116 (E): H 8.757 8.757 8.958 -0.201 RESID 117 (R): N 116.943 116.943 119.948 -3.005 RESID 117 (R): C 177.570 177.570 178.450 -0.880 RESID 117 (R): CA 57.033 57.033 58.882 -1.849 RESID 117 (R): CB 28.172 28.172 29.782 -1.611 RESID 117 (R): H 8.733 8.733 8.190 0.543 RESID 118 (F): N 117.528 117.528 120.194 -2.666 RESID 118 (F): HA 4.137 4.137 4.377 -0.240 RESID 118 (F): C 176.992 176.992 177.481 -0.489 RESID 118 (F): CA 61.627 61.627 61.254 0.373 RESID 118 (F): CB 37.386 37.386 39.049 -1.663 RESID 118 (F): H 7.606 7.606 8.101 -0.495 RESID 119 (L): N 118.483 118.483 118.894 -0.411 RESID 119 (L): HA 3.684 3.684 3.850 -0.166 RESID 119 (L): C 178.802 178.802 179.515 -0.713 RESID 119 (L): CA 59.875 59.875 57.691 2.184 RESID 119 (L): CB 39.453 39.453 40.475 -1.022 RESID 119 (L): H 7.248 7.248 7.671 -0.423 RESID 120 (E): N 117.870 117.870 119.197 -1.327 RESID 120 (E): C 179.932 179.932 179.757 0.175 RESID 120 (E): CA 59.150 59.150 58.931 0.219 RESID 120 (E): CB 28.878 28.878 29.191 -0.313 RESID 120 (E): H 7.423 7.423 8.311 -0.888 RESID 121 (V): N 120.777 120.777 120.595 0.182 RESID 121 (V): HA 3.545 3.545 3.543 0.002 RESID 121 (V): C 179.302 179.302 177.792 1.510 RESID 121 (V): CA 66.875 66.875 66.349 0.526 RESID 121 (V): CB 30.823 30.823 31.444 -0.621 RESID 121 (V): H 8.313 8.313 8.088 0.225 RESID 122 (A): N 127.029 127.029 120.183 6.846 RESID 122 (A): HA 4.251 4.251 3.708 0.543 RESID 122 (A): C 178.366 178.366 179.509 -1.143 RESID 122 (A): CA 54.748 54.748 54.956 -0.208 RESID 122 (A): CB 16.565 16.565 17.538 -0.973 RESID 122 (A): H 8.896 8.896 7.853 1.043 RESID 123 (Q): N 119.887 119.887 119.215 0.672 RESID 123 (Q): C 177.908 177.908 178.343 -0.435 RESID 123 (Q): CA 60.671 60.671 58.983 1.688 RESID 123 (Q): H 8.349 8.349 7.880 0.469 RESID 124 (I): N 120.632 120.632 118.520 2.112 RESID 124 (I): HA 3.651 3.651 3.744 -0.093 RESID 124 (I): C 178.703 178.703 178.157 0.546 RESID 124 (I): CA 65.945 65.945 64.554 1.391 RESID 124 (I): H 8.204 8.204 8.027 0.177 RESID 125 (T): N 115.084 115.084 117.774 -2.690 RESID 125 (T): C 175.568 175.568 176.310 -0.742 RESID 125 (T): CA 67.872 67.872 67.556 0.316 RESID 125 (T): H 8.399 8.399 8.273 0.126 RESID 126 (L): N 125.011 125.011 122.366 2.645 RESID 126 (L): HA 4.085 4.085 4.456 -0.371 RESID 126 (L): C 178.559 178.559 177.992 0.567 RESID 126 (L): CA 58.843 58.843 57.793 1.050 RESID 126 (L): CB 41.421 41.421 41.777 -0.356 RESID 126 (L): H 8.728 8.728 8.066 0.662 RESID 127 (R): N 117.076 117.076 119.543 -2.467 RESID 127 (R): HA 3.929 3.929 3.828 0.101 RESID 127 (R): C 177.984 177.984 178.295 -0.311 RESID 127 (R): CA 60.685 60.685 60.102 0.583 RESID 127 (R): CB 28.079 28.079 29.979 -1.900 RESID 127 (R): H 8.213 8.213 8.338 -0.125 RESID 128 (E): N 118.617 118.617 119.387 -0.770 RESID 128 (E): HA 4.147 4.147 4.156 -0.009 RESID 128 (E): C 181.150 181.150 179.142 2.008 RESID 128 (E): CA 59.508 59.508 58.710 0.798 RESID 128 (E): H 8.478 8.478 7.886 0.592 RESID 129 (F): N 119.267 119.267 120.326 -1.059 RESID 129 (F): HA 4.104 4.104 4.347 -0.243 RESID 129 (F): C 177.170 177.170 177.936 -0.766 RESID 129 (F): CA 63.694 63.694 62.263 1.431 RESID 129 (F): H 8.570 8.570 8.203 0.367 RESID 130 (F): N 118.739 118.739 118.476 0.263 RESID 130 (F): HA 3.884 3.884 4.158 -0.274 RESID 130 (F): C 175.860 175.860 177.885 -2.025 RESID 130 (F): CA 62.819 62.819 61.297 1.522 RESID 130 (F): H 8.740 8.740 8.959 -0.219 RESID 131 (N): N 116.028 116.028 117.780 -1.752 RESID 131 (N): HA 4.373 4.373 4.438 -0.065 RESID 131 (N): C 178.228 178.228 177.611 0.617 RESID 131 (N): CA 55.150 55.150 56.435 -1.285 RESID 131 (N): H 8.864 8.864 8.481 0.383 RESID 132 (A): N 120.922 120.922 123.478 -2.556 RESID 132 (A): HA 4.020 4.020 4.103 -0.083 RESID 132 (A): C 178.515 178.515 179.677 -1.162 RESID 132 (A): CA 54.924 54.924 55.251 -0.327 RESID 132 (A): CB 18.441 18.441 18.818 -0.377 RESID 132 (A): H 7.745 7.745 7.743 0.002 RESID 133 (I): N 118.200 118.200 119.844 -1.644 RESID 133 (I): HA 3.235 3.235 3.664 -0.429 RESID 133 (I): C 180.606 180.606 178.218 2.388 RESID 133 (I): CA 65.215 65.215 64.462 0.753 RESID 133 (I): CB 38.291 38.291 37.640 0.651 RESID 133 (I): H 7.999 7.999 8.140 -0.141 RESID 134 (I): N 122.564 122.564 120.148 2.416 RESID 134 (I): HA 3.788 3.788 3.729 0.059 RESID 134 (I): C 177.215 177.215 177.141 0.074 RESID 134 (I): CA 63.584 63.584 63.884 -0.300 RESID 134 (I): CB 35.636 35.636 37.647 -2.010 RESID 134 (I): H 8.670 8.670 8.132 0.538 RESID 135 (A): N 119.989 119.989 120.682 -0.693 RESID 135 (A): HA 4.357 4.357 4.228 0.129 RESID 135 (A): C 177.786 177.786 177.950 -0.164 RESID 135 (A): CA 51.521 51.521 52.829 -1.308 RESID 135 (A): CB 18.839 18.839 19.815 -0.976 RESID 135 (A): H 6.898 6.898 7.910 -1.012 RESID 136 (G): N 107.682 107.682 105.509 2.173 RESID 136 (G): C 176.324 176.324 175.184 1.140 RESID 136 (G): CA 45.469 45.469 44.792 0.677 RESID 136 (G): H 7.913 7.913 7.797 0.116 RESID 137 (K): N 117.213 117.213 118.799 -1.586 RESID 137 (K): HA 4.004 4.004 4.243 -0.239 RESID 137 (K): C 176.616 176.616 176.784 -0.168 RESID 137 (K): CA 57.499 57.499 57.349 0.150 RESID 137 (K): CB 30.927 30.927 32.618 -1.691 RESID 137 (K): H 8.312 8.312 8.059 0.253 RESID 138 (D): N 113.545 113.545 119.947 -6.402 RESID 138 (D): HA 3.061 3.061 3.109 -0.048 RESID 138 (D): C 174.698 174.698 176.957 -2.259 RESID 138 (D): CA 53.694 53.694 55.376 -1.682 RESID 138 (D): CB 36.008 36.008 39.965 -3.957 RESID 138 (D): H 8.465 8.465 8.199 0.266 RESID 139 (V): N 115.191 115.191 117.515 -2.324 RESID 139 (V): HA 3.886 3.886 3.686 0.200 RESID 139 (V): C 175.889 175.889 176.098 -0.209 RESID 139 (V): CA 62.793 62.793 63.951 -1.158 RESID 139 (V): CB 30.662 30.662 31.832 -1.170 RESID 139 (V): H 6.610 6.610 7.414 -0.804 RESID 140 (D): N 123.363 123.363 117.249 6.114 RESID 140 (D): C 175.234 175.234 174.734 0.500 RESID 140 (D): CA 50.221 50.221 54.074 -3.853 RESID 140 (D): CB 42.254 42.254 40.545 1.709 RESID 140 (D): H 7.553 7.553 7.560 -0.007 RESID 141 (P): HA 4.682 4.682 4.659 0.023 RESID 141 (P): C 178.678 178.678 177.474 1.204 RESID 141 (P): CA 64.532 64.532 63.431 1.101 RESID 141 (P): CB 31.331 31.331 32.305 -0.974 RESID 142 (S): N 114.421 114.421 114.141 0.280 RESID 142 (S): HA 4.565 4.565 4.747 -0.182 RESID 142 (S): C 176.524 176.524 176.400 0.124 RESID 142 (S): CA 58.711 58.711 58.930 -0.219 RESID 142 (S): CB 62.783 62.783 63.109 -0.327 RESID 142 (S): H 8.703 8.703 8.537 0.166 RESID 143 (W): N 123.598 123.598 123.047 0.551 RESID 143 (W): HA 4.136 4.136 4.174 -0.038 RESID 143 (W): C 177.113 177.113 176.762 0.351 RESID 143 (W): CA 59.803 59.803 59.855 -0.052 RESID 143 (W): CB 26.364 26.364 27.904 -1.540 RESID 143 (W): H 8.374 8.374 8.454 -0.080 RESID 144 (K): N 119.293 119.293 118.618 0.675 RESID 144 (K): HA 2.719 2.719 3.247 -0.528 RESID 144 (K): C 177.243 177.243 178.037 -0.794 RESID 144 (K): CA 58.851 58.851 57.888 0.963 RESID 144 (K): CB 29.373 29.373 30.915 -1.542 RESID 144 (K): H 7.196 7.196 7.615 -0.419 RESID 145 (K): N 116.440 116.440 121.100 -4.660 RESID 145 (K): HA 3.490 3.490 4.089 -0.599 RESID 145 (K): C 179.149 179.149 178.885 0.264 RESID 145 (K): CA 59.271 59.271 59.279 -0.008 RESID 145 (K): CB 30.521 30.521 31.943 -1.422 RESID 145 (K): H 7.389 7.389 7.806 -0.417 RESID 146 (A): N 118.582 118.582 121.837 -3.255 RESID 146 (A): HA 3.932 3.932 4.123 -0.191 RESID 146 (A): C 179.968 179.968 179.563 0.405 RESID 146 (A): CA 54.241 54.241 54.868 -0.627 RESID 146 (A): CB 17.689 17.689 18.137 -0.448 RESID 146 (A): H 7.112 7.112 8.003 -0.891 RESID 147 (I): N 118.537 118.537 119.643 -1.106 RESID 147 (I): HA 3.642 3.642 3.410 0.232 RESID 147 (I): C 178.919 178.919 177.921 0.998 RESID 147 (I): CA 64.418 64.418 63.845 0.573 RESID 147 (I): CB 36.519 36.519 35.932 0.587 RESID 147 (I): H 6.734 6.734 7.636 -0.902 RESID 148 (Y): N 121.033 121.033 118.192 2.841 RESID 148 (Y): HA 4.489 4.489 4.029 0.460 RESID 148 (Y): C 178.348 178.348 178.495 -0.147 RESID 148 (Y): CA 57.389 57.389 60.449 -3.060 RESID 148 (Y): CB 35.280 35.280 36.844 -1.564 RESID 148 (Y): H 8.126 8.126 7.676 0.450 RESID 149 (K): N 114.484 114.484 119.754 -5.270 RESID 149 (K): C 178.051 178.051 178.890 -0.839 RESID 149 (K): CA 59.036 59.036 59.891 -0.855 RESID 149 (K): CB 31.575 31.575 32.438 -0.863 RESID 149 (K): H 7.364 7.364 8.030 -0.666 RESID 150 (V): N 117.812 117.812 117.206 0.606 RESID 150 (V): HA 3.770 3.770 3.709 0.061 RESID 150 (V): C 178.786 178.786 177.893 0.893 RESID 150 (V): CA 65.070 65.070 65.862 -0.792 RESID 150 (V): CB 29.515 29.515 31.363 -1.848 RESID 150 (V): H 7.254 7.254 7.929 -0.675 RESID 151 (I): N 117.884 117.884 116.398 1.486 RESID 151 (I): C 180.539 180.539 177.428 3.111 RESID 151 (I): CA 61.490 61.490 64.145 -2.655 RESID 151 (I): CB 33.994 33.994 37.501 -3.507 RESID 151 (I): H 8.154 8.154 7.788 0.366 RESID 152 (C): N 118.649 118.649 119.756 -1.107 RESID 152 (C): HA 4.153 4.153 4.617 -0.464 RESID 152 (C): C 174.888 174.888 175.826 -0.938 RESID 152 (C): CA 61.052 61.052 60.486 0.566 RESID 152 (C): CB 36.364 36.364 27.932 8.432 RESID 152 (C): H 8.711 8.711 8.061 0.650 RESID 153 (K): N 118.498 118.498 119.476 -0.978 RESID 153 (K): C 177.389 177.389 178.665 -1.276 RESID 153 (K): CA 56.243 56.243 58.002 -1.759 RESID 153 (K): CB 31.343 31.343 32.302 -0.959 RESID 153 (K): H 6.782 6.782 7.751 -0.969 RESID 154 (L): N 117.318 117.318 118.915 -1.597 RESID 154 (L): HA 4.576 4.576 4.089 0.487 RESID 154 (L): C 177.161 177.161 177.249 -0.088 RESID 154 (L): CA 53.782 53.782 56.623 -2.841 RESID 154 (L): CB 40.881 40.881 42.230 -1.349 RESID 154 (L): H 7.616 7.616 7.610 0.006 RESID 155 (D): N 121.564 121.564 114.637 6.927 RESID 155 (D): C 177.094 177.094 174.268 2.826 RESID 155 (D): CA 55.732 55.732 53.578 2.154 RESID 155 (D): CB 40.139 40.139 42.927 -2.788 RESID 155 (D): H 7.582 7.582 7.522 0.060 RESID 156 (S): N 117.352 117.352 117.193 0.159 RESID 156 (S): HA 4.818 4.818 4.449 0.369 RESID 156 (S): C 173.409 173.409 173.057 0.352 RESID 156 (S): CA 57.073 57.073 56.968 0.105 RESID 156 (S): CB 65.150 65.150 62.741 2.409 RESID 156 (S): H 8.846 8.846 8.255 0.591 RESID 157 (E): N 120.688 120.688 119.550 1.138 RESID 157 (E): HA 4.038 4.038 4.617 -0.579 RESID 157 (E): C 176.332 176.332 174.831 1.501 RESID 157 (E): CA 56.464 56.464 56.214 0.250 RESID 157 (E): CB 29.206 29.206 32.210 -3.004 RESID 157 (E): H 8.356 8.356 7.979 0.377 RESID 158 (V): N 126.906 126.906 114.024 12.882 RESID 158 (V): HA 3.449 3.449 4.638 -1.189 RESID 158 (V): C 176.382 176.382 173.616 2.766 RESID 158 (V): CA 59.584 59.584 59.977 -0.393 RESID 158 (V): CB 31.160 31.160 31.290 -0.130 RESID 158 (V): H 8.561 8.561 8.341 0.220 RESID 159 (P): HA 4.403 4.403 4.507 -0.104 RESID 159 (P): C 176.757 176.757 175.630 1.127 RESID 159 (P): CA 63.845 63.845 63.077 0.768 RESID 159 (P): CB 32.106 32.106 30.280 1.826 RESID 160 (E): N 122.904 122.904 123.110 -0.206 RESID 160 (E): HA 4.008 4.008 4.422 -0.414 RESID 160 (E): C 179.132 179.132 174.636 4.496 RESID 160 (E): CA 59.407 59.407 55.001 4.406 RESID 160 (E): CB 28.991 28.991 30.387 -1.395 RESID 160 (E): H 8.650 8.650 8.256 0.394 RESID 161 (I): N 119.782 119.782 126.350 -6.568 RESID 161 (I): HA 4.146 4.146 4.248 -0.102 RESID 161 (I): C 176.176 176.176 175.070 1.106 RESID 161 (I): CA 62.034 62.034 60.871 1.163 RESID 161 (I): CB 37.113 37.113 38.402 -1.289 RESID 161 (I): H 8.448 8.448 8.459 -0.011 RESID 162 (F): N 117.594 117.594 128.351 -10.757 RESID 162 (F): C 176.115 176.115 177.521 -1.406 RESID 162 (F): CA 61.009 61.009 60.004 1.005 RESID 162 (F): CB 38.394 38.394 38.866 -0.472 RESID 162 (F): H 8.145 8.145 8.935 -0.790 RESID 163 (K): N 116.083 116.083 119.858 -3.775 RESID 163 (K): C 178.196 178.196 176.125 2.071 RESID 163 (K): CA 58.136 58.136 58.401 -0.265 RESID 163 (K): CB 31.694 31.694 32.880 -1.186 RESID 163 (K): H 8.232 8.232 8.062 0.170 RESID 164 (S): N 113.680 113.680 111.375 2.305 RESID 164 (S): CA 55.205 55.205 56.742 -1.537 RESID 164 (S): CB 63.265 63.265 64.564 -1.299 RESID 164 (S): H 7.708 7.708 7.664 0.044 RESID 165 (P): HA 4.580 4.580 4.226 0.354 RESID 165 (P): C 177.541 177.541 177.503 0.038 RESID 165 (P): CA 63.950 63.950 64.820 -0.870 RESID 165 (P): CB 30.686 30.686 32.047 -1.361 RESID 166 (N): N 116.304 116.304 117.811 -1.507 RESID 166 (N): HA 5.029 5.029 4.710 0.319 RESID 166 (N): C 175.811 175.811 174.716 1.095 RESID 166 (N): CA 51.962 51.962 53.355 -1.393 RESID 166 (N): CB 37.915 37.915 38.191 -0.277 RESID 166 (N): H 8.216 8.216 8.952 -0.736 RESID 167 (C): N 116.078 116.078 116.236 -0.158 RESID 167 (C): HA 4.011 4.011 5.021 -1.010 RESID 167 (C): C 175.057 175.057 175.966 -0.909 RESID 167 (C): CA 59.816 59.816 58.684 1.133 RESID 167 (C): CB 27.446 27.446 30.127 -2.681 RESID 167 (C): H 7.246 7.246 8.100 -0.854 RESID 168 (L): N 120.082 120.082 124.241 -4.159 RESID 168 (L): HA 3.880 3.880 4.067 -0.187 RESID 168 (L): C 178.541 178.541 177.365 1.176 RESID 168 (L): CA 57.734 57.734 57.731 0.003 RESID 168 (L): CB 38.825 38.825 41.215 -2.390 RESID 168 (L): H 8.451 8.451 7.401 1.050 RESID 169 (Q): N 116.700 116.700 118.872 -2.172 RESID 169 (Q): HA 4.064 4.064 3.950 0.114 RESID 169 (Q): C 177.378 177.378 177.904 -0.526 RESID 169 (Q): CA 57.675 57.675 58.880 -1.205 RESID 169 (Q): CB 27.710 27.710 28.353 -0.643 RESID 169 (Q): H 7.665 7.665 8.567 -0.902 RESID 170 (E): N 116.701 116.701 116.639 0.062 RESID 170 (E): HA 4.214 4.214 4.158 0.056 RESID 170 (E): C 177.730 177.730 177.622 0.108 RESID 170 (E): CA 56.899 56.899 58.173 -1.274 RESID 170 (E): H 7.405 7.405 7.713 -0.308 RESID 171 (L): N 118.021 118.021 117.223 0.798 RESID 171 (L): HA 4.209 4.209 4.168 0.041 RESID 171 (L): C 177.005 177.005 177.931 -0.926 RESID 171 (L): CA 55.870 55.870 56.116 -0.246 RESID 171 (L): CB 43.680 43.680 42.103 1.577 RESID 171 (L): H 7.823 7.823 7.403 0.420 RESID 172 (L): N 117.580 117.580 119.080 -1.500 RESID 172 (L): HA 4.571 4.571 4.325 0.246 RESID 172 (L): C 176.411 176.411 175.887 0.524 RESID 172 (L): CA 53.972 53.972 54.781 -0.809 RESID 172 (L): CB 40.483 40.483 39.875 0.608 RESID 172 (L): H 7.306 7.306 7.436 -0.130 RESID 173 (H): N 123.310 123.310 122.855 0.455 RESID 173 (H): C 179.022 179.022 173.474 5.548 RESID 173 (H): CA 56.693 56.693 55.553 1.140 RESID 173 (H): CB 29.371 29.371 32.422 -3.051 RESID 173 (H): H 8.028 8.028 7.909 0.119 N HA C CA CB H RESID 13 (M): 5.492 ----- 2.031 -0.857 -0.833 0.087 RESID 14 (Q): -1.166 -0.123 0.598 -0.148 -0.588 0.458 RESID 15 (E): -0.110 ----- 0.791 0.965 -1.842 0.181 RESID 16 (G): -0.675 ----- -0.936 -0.855 ----- -0.372 RESID 17 (L): -1.972 ----- 0.250 -1.133 -0.374 0.581 RESID 18 (S): 5.682 ----- ----- -0.175 1.491 3.116 RESID 19 (P): ----- ----- -1.478 ----- ----- ----- RESID 20 (N): 4.691 ----- ----- ----- ----- -0.500 RESID 25 (A): ----- ----- ----- ----- -0.578 ----- RESID 26 (K): -0.535 ----- ----- -2.574 ----- -0.779 RESID 31 (Y): ----- -0.280 -2.861 2.580 ----- ----- RESID 32 (T): -0.394 0.387 -3.948 -8.615 1.402 -0.854 RESID 33 (R): 9.319 ----- 1.887 -0.993 1.660 1.199 RESID 34 (Y): -0.067 ----- ----- -0.618 ----- 1.331 RESID 35 (P): ----- ----- -0.456 ----- ----- ----- RESID 36 (S): -3.706 ----- 2.883 3.523 ----- -0.631 RESID 37 (S): 0.160 ----- 1.279 -0.142 5.262 -0.095 RESID 38 (N): -3.964 -0.021 0.345 -0.260 -1.050 0.497 RESID 39 (M): 3.024 0.489 0.641 0.516 -0.477 0.426 RESID 40 (L): -3.891 0.067 0.419 -0.025 -0.905 -0.158 RESID 41 (K): -1.469 -0.426 -0.051 -0.498 -1.471 -0.157 RESID 42 (T): -0.813 0.135 -0.873 -1.022 -0.390 -0.487 RESID 43 (Y): 0.244 -0.325 -3.186 3.506 -0.596 0.337 RESID 44 (F): 1.091 -0.167 -0.257 0.361 -0.020 -0.374 RESID 45 (S): -3.470 0.087 -0.852 0.238 -0.702 0.070 RESID 46 (D): 0.876 0.024 -1.435 -0.993 -1.944 1.288 RESID 47 (V): -0.559 -0.052 -0.051 0.464 0.816 0.228 RESID 48 (K): -3.294 0.401 -0.262 -0.895 -0.740 -0.310 RESID 49 (F): 2.288 -0.490 -0.510 2.372 1.226 1.063 RESID 50 (N): -7.175 ----- 0.585 -0.126 ----- -0.909 RESID 51 (R): -1.272 ----- ----- 0.517 ----- -1.250 RESID 52 (C): 2.014 -0.595 0.943 0.623 ----- -0.411 RESID 53 (I): 3.002 -0.188 0.269 0.214 0.348 0.589 RESID 54 (T): ----- ----- -0.614 -0.312 ----- ----- RESID 55 (S): -3.683 ----- ----- ----- ----- -0.070 RESID 56 (Q): ----- ----- 2.024 ----- ----- ----- RESID 57 (L): -4.645 1.080 0.130 -2.475 -4.776 0.717 RESID 58 (I): 4.699 0.848 -0.969 -1.295 -5.677 -0.017 RESID 59 (K): -0.724 ----- -1.260 -1.077 7.335 -0.274 RESID 60 (W): -0.958 -0.230 -0.493 1.705 3.792 -0.161 RESID 61 (F): 1.819 -0.044 ----- -1.994 ----- -0.793 RESID 62 (S): 6.039 ----- 1.230 -4.976 ----- 0.685 RESID 63 (N): -5.833 ----- 0.385 4.242 ----- 0.234 RESID 64 (F): -5.179 ----- ----- -4.091 ----- -0.266 RESID 65 (R): -2.893 ----- ----- 0.112 ----- 0.014 RESID 66 (E): 3.027 0.484 -4.597 0.331 ----- -0.356 RESID 67 (F): -8.160 ----- -2.127 1.994 ----- -1.427 RESID 68 (Y): -0.591 ----- -1.731 -0.452 ----- -1.323 RESID 69 (Y): -4.951 -0.083 2.603 -0.686 ----- 0.580 RESID 70 (I): 6.753 -0.006 0.993 2.056 -0.319 0.276 RESID 71 (Q): -1.028 0.217 -0.021 -0.628 ----- -0.406 RESID 72 (M): -1.016 0.009 -0.964 -0.111 ----- -0.137 RESID 73 (E): -2.216 -0.137 -1.180 0.645 ----- -0.257 RESID 74 (K): -1.150 -0.149 0.780 0.861 ----- 0.285 RESID 75 (Y): -1.531 -0.146 0.620 3.953 ----- 0.223 RESID 76 (A): 3.784 0.696 -0.600 1.163 0.201 0.182 RESID 77 (R): -3.196 0.108 0.617 0.506 ----- 0.310 RESID 78 (Q): 0.830 -0.088 -0.817 -0.115 -0.896 0.065 RESID 79 (A): -1.777 0.390 0.376 -0.074 -0.963 -0.018 RESID 80 (I): 0.020 0.211 3.118 0.805 -0.605 0.003 RESID 81 (N): 4.370 -0.028 -0.111 0.526 -1.080 0.318 RESID 82 (D): 2.458 -0.036 -0.410 0.495 -2.009 0.426 RESID 83 (G): -0.061 ----- 0.638 0.392 ----- -0.318 RESID 84 (V): -0.321 -0.212 1.853 1.127 -0.911 0.172 RESID 85 (T): -0.670 0.038 0.049 0.266 -0.128 0.359 RESID 86 (S): -1.847 0.211 -0.678 -1.720 -1.185 -0.197 RESID 87 (T): 1.259 0.492 0.424 0.620 -0.236 0.040 RESID 88 (E): -1.782 -0.284 0.170 0.174 -1.012 -0.227 RESID 89 (E): -1.960 -0.102 0.109 -0.821 -0.944 -0.467 RESID 90 (L): 6.637 -0.271 -0.007 0.999 -2.369 0.017 RESID 91 (S): 1.435 0.408 -0.321 -3.249 2.453 0.148 RESID 92 (I): -0.272 0.240 -1.078 0.530 -4.594 0.995 RESID 93 (T): -4.632 0.384 1.310 -5.383 3.372 -1.248 RESID 94 (R): -7.265 -1.397 0.080 2.716 -5.579 0.306 RESID 95 (D): -9.776 1.301 1.179 -1.061 2.229 -1.205 RESID 96 (C): -1.996 ----- -1.322 -3.119 -0.658 -1.070 RESID 97 (E): 0.808 ----- 0.006 0.349 0.232 0.554 RESID 98 (L): 0.139 -0.510 -0.994 0.303 -1.983 0.738 RESID 99 (Y): 0.032 ----- -1.255 0.732 1.046 -0.622 RESID 100 (R): -0.738 ----- -0.133 0.447 -0.918 -0.417 RESID 101 (A): -2.338 -0.047 1.931 -0.201 -1.160 0.244 RESID 102 (L): -1.385 0.106 -0.699 0.386 0.656 -0.219 RESID 103 (N): -1.082 ----- -0.366 1.014 -0.440 0.903 RESID 104 (M): -5.118 ----- ----- -1.058 -0.916 0.234 RESID 105 (H): -0.816 -0.628 0.539 -0.056 ----- -0.999 RESID 106 (Y): -3.558 ----- -2.356 -1.784 -1.525 -1.181 RESID 107 (N): 5.752 -0.985 2.062 -1.724 -1.927 0.289 RESID 108 (K): 2.644 -0.643 0.964 2.733 -0.919 -0.850 RESID 109 (A): -1.888 0.114 -0.393 -0.429 0.692 0.007 RESID 110 (N): -0.267 0.095 -1.072 -2.562 -0.543 -0.229 RESID 111 (D): -2.630 -0.182 -0.749 -0.834 -2.121 0.061 RESID 112 (F): -0.309 0.185 -1.723 -2.078 ----- -0.446 RESID 113 (E): 3.377 -0.479 -2.408 -1.219 ----- -1.026 RESID 114 (V): 15.869 -0.484 ----- -0.618 1.740 0.087 RESID 115 (P): ----- -0.078 -0.550 -1.043 -1.776 ----- RESID 116 (E): 3.220 ----- 0.292 -1.873 -0.863 -0.201 RESID 117 (R): -3.005 ----- -0.880 -1.849 -1.611 0.543 RESID 118 (F): -2.666 -0.240 -0.489 0.373 -1.663 -0.495 RESID 119 (L): -0.411 -0.166 -0.713 2.184 -1.022 -0.423 RESID 120 (E): -1.327 ----- 0.175 0.219 -0.313 -0.888 RESID 121 (V): 0.182 0.002 1.510 0.526 -0.621 0.225 RESID 122 (A): 6.846 0.543 -1.143 -0.208 -0.973 1.043 RESID 123 (Q): 0.672 ----- -0.435 1.688 ----- 0.469 RESID 124 (I): 2.112 -0.093 0.546 1.391 ----- 0.177 RESID 125 (T): -2.690 ----- -0.742 0.316 ----- 0.126 RESID 126 (L): 2.645 -0.371 0.567 1.050 -0.356 0.662 RESID 127 (R): -2.467 0.101 -0.311 0.583 -1.900 -0.125 RESID 128 (E): -0.770 -0.009 2.008 0.798 ----- 0.592 RESID 129 (F): -1.059 -0.243 -0.766 1.431 ----- 0.367 RESID 130 (F): 0.263 -0.274 -2.025 1.522 ----- -0.219 RESID 131 (N): -1.752 -0.065 0.617 -1.285 ----- 0.383 RESID 132 (A): -2.556 -0.083 -1.162 -0.327 -0.377 0.002 RESID 133 (I): -1.644 -0.429 2.388 0.753 0.651 -0.141 RESID 134 (I): 2.416 0.059 0.074 -0.300 -2.010 0.538 RESID 135 (A): -0.693 0.129 -0.164 -1.308 -0.976 -1.012 RESID 136 (G): 2.173 ----- 1.140 0.677 ----- 0.116 RESID 137 (K): -1.586 -0.239 -0.168 0.150 -1.691 0.253 RESID 138 (D): -6.402 -0.048 -2.259 -1.682 -3.957 0.266 RESID 139 (V): -2.324 0.200 -0.209 -1.158 -1.170 -0.804 RESID 140 (D): 6.114 ----- 0.500 -3.853 1.709 -0.007 RESID 141 (P): ----- 0.023 1.204 1.101 -0.974 ----- RESID 142 (S): 0.280 -0.182 0.124 -0.219 -0.327 0.166 RESID 143 (W): 0.551 -0.038 0.351 -0.052 -1.540 -0.080 RESID 144 (K): 0.675 -0.528 -0.794 0.963 -1.542 -0.419 RESID 145 (K): -4.660 -0.599 0.264 -0.008 -1.422 -0.417 RESID 146 (A): -3.255 -0.191 0.405 -0.627 -0.448 -0.891 RESID 147 (I): -1.106 0.232 0.998 0.573 0.587 -0.902 RESID 148 (Y): 2.841 0.460 -0.147 -3.060 -1.564 0.450 RESID 149 (K): -5.270 ----- -0.839 -0.855 -0.863 -0.666 RESID 150 (V): 0.606 0.061 0.893 -0.792 -1.848 -0.675 RESID 151 (I): 1.486 ----- 3.111 -2.655 -3.507 0.366 RESID 152 (C): -1.107 -0.464 -0.938 0.566 8.432 0.650 RESID 153 (K): -0.978 ----- -1.276 -1.759 -0.959 -0.969 RESID 154 (L): -1.597 0.487 -0.088 -2.841 -1.349 0.006 RESID 155 (D): 6.927 ----- 2.826 2.154 -2.788 0.060 RESID 156 (S): 0.159 0.369 0.352 0.105 2.409 0.591 RESID 157 (E): 1.138 -0.579 1.501 0.250 -3.004 0.377 RESID 158 (V): 12.882 -1.189 2.766 -0.393 -0.130 0.220 RESID 159 (P): ----- -0.104 1.127 0.768 1.826 ----- RESID 160 (E): -0.206 -0.414 4.496 4.406 -1.395 0.394 RESID 161 (I): -6.568 -0.102 1.106 1.163 -1.289 -0.011 RESID 162 (F): -10.757 ----- -1.406 1.005 -0.472 -0.790 RESID 163 (K): -3.775 ----- 2.071 -0.265 -1.186 0.170 RESID 164 (S): 2.305 ----- ----- -1.537 -1.299 0.044 RESID 165 (P): ----- 0.354 0.038 -0.870 -1.361 ----- RESID 166 (N): -1.507 0.319 1.095 -1.393 -0.277 -0.736 RESID 167 (C): -0.158 -1.010 -0.909 1.133 -2.681 -0.854 RESID 168 (L): -4.159 -0.187 1.176 0.003 -2.390 1.050 RESID 169 (Q): -2.172 0.114 -0.526 -1.205 -0.643 -0.902 RESID 170 (E): 0.062 0.056 0.108 -1.274 ----- -0.308 RESID 171 (L): 0.798 0.041 -0.926 -0.246 1.577 0.420 RESID 172 (L): -1.500 0.246 0.524 -0.809 0.608 -0.130 RESID 173 (H): 0.455 ----- 5.548 1.140 -3.051 0.119 DATA CS_STAT_INFO N RMS: 3.743 ppm Count: 144 Average Difference: 0.319 +/- 3.742 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 104 Average Difference: 0.046 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.451 ppm Count: 141 Average Difference: -0.092 +/- 1.453 ppm DATA CS_STAT_INFO CA RMS: 1.737 ppm Count: 148 Average Difference: 0.171 +/- 1.734 ppm DATA CS_STAT_INFO CB RMS: 2.122 ppm Count: 112 Average Difference: 0.604 +/- 2.044 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 144 Average Difference: 0.032 +/- 0.635 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 128.014 -2.847 RESID 12 (A): C 177.566 177.566 176.635 0.931 RESID 12 (A): CA 52.067 52.067 50.712 1.355 RESID 12 (A): CB 18.456 18.456 19.598 -1.142 RESID 12 (A): H 8.311 8.311 8.385 -0.074 RESID 13 (M): N 119.278 119.278 124.140 -4.862 RESID 13 (M): C 176.325 176.325 176.030 0.295 RESID 13 (M): CA 54.992 54.992 55.034 -0.042 RESID 13 (M): CB 32.308 32.308 30.774 1.534 RESID 13 (M): H 8.269 8.269 8.816 -0.547 RESID 14 (Q): N 120.869 120.869 121.585 -0.716 RESID 14 (Q): HA 4.399 4.399 4.674 -0.275 RESID 14 (Q): C 175.644 175.644 175.579 0.065 RESID 14 (Q): CA 55.139 55.139 55.348 -0.209 RESID 14 (Q): CB 29.051 29.051 30.032 -0.981 RESID 14 (Q): H 8.501 8.501 8.236 0.265 RESID 15 (E): N 122.042 122.042 125.386 -3.344 RESID 15 (E): C 176.242 176.242 177.997 -1.755 RESID 15 (E): CA 56.064 56.064 57.691 -1.627 RESID 15 (E): CB 29.302 29.302 29.703 -0.401 RESID 15 (E): H 8.547 8.547 8.856 -0.309 RESID 16 (G): N 108.821 108.821 107.692 1.129 RESID 16 (G): C 172.949 172.949 174.362 -1.413 RESID 16 (G): CA 44.227 44.227 45.517 -1.290 RESID 16 (G): H 8.100 8.100 8.490 -0.390 RESID 17 (L): N 120.315 120.315 119.596 0.719 RESID 17 (L): C 177.334 177.334 176.195 1.139 RESID 17 (L): CA 53.544 53.544 55.345 -1.801 RESID 17 (L): CB 42.140 42.140 38.633 3.507 RESID 17 (L): H 8.222 8.222 8.305 -0.083 RESID 18 (S): N 126.547 126.547 117.819 8.728 RESID 18 (S): CA 56.851 56.851 59.187 -2.336 RESID 18 (S): CB 64.636 64.636 63.142 1.494 RESID 18 (S): H 11.627 11.627 8.598 3.029 RESID 19 (P): C 175.118 175.118 178.706 -3.588 RESID 20 (N): N 121.372 121.372 118.533 2.839 RESID 20 (N): H 8.172 8.172 8.709 -0.537 RESID 25 (A): CB 18.020 18.020 18.591 -0.571 RESID 26 (K): N 118.490 118.490 118.936 -0.446 RESID 26 (K): CA 56.146 56.146 59.133 -2.987 RESID 26 (K): H 6.794 6.794 7.705 -0.911 RESID 31 (Y): HA 4.398 4.398 3.813 0.585 RESID 31 (Y): C 173.714 173.714 175.449 -1.735 RESID 31 (Y): CA 59.757 59.757 58.131 1.626 RESID 32 (T): N 111.928 111.928 110.475 1.453 RESID 32 (T): HA 4.209 4.209 4.512 -0.303 RESID 32 (T): C 171.061 171.061 175.065 -4.004 RESID 32 (T): CA 56.905 56.905 61.341 -4.436 RESID 32 (T): CB 69.707 69.707 70.278 -0.571 RESID 32 (T): H 8.237 8.237 7.349 0.888 RESID 33 (R): N 124.856 124.856 122.984 1.872 RESID 33 (R): C 176.451 176.451 175.518 0.933 RESID 33 (R): CA 55.627 55.627 57.291 -1.664 RESID 33 (R): CB 29.861 29.861 29.404 0.457 RESID 33 (R): H 9.159 9.159 8.194 0.965 RESID 34 (Y): N 117.908 117.908 119.842 -1.934 RESID 34 (Y): CA 55.320 55.320 57.888 -2.568 RESID 34 (Y): H 8.995 8.995 8.168 0.827 RESID 35 (P): C 177.280 177.280 177.593 -0.313 RESID 36 (S): N 116.410 116.410 116.310 0.100 RESID 36 (S): C 178.938 178.938 176.780 2.158 RESID 36 (S): CA 64.815 64.815 62.018 2.797 RESID 36 (S): H 8.106 8.106 8.556 -0.450 RESID 37 (S): N 117.488 117.488 118.122 -0.634 RESID 37 (S): C 177.698 177.698 176.747 0.951 RESID 37 (S): CA 61.357 61.357 61.845 -0.488 RESID 37 (S): CB 68.118 68.118 62.794 5.324 RESID 37 (S): H 8.169 8.169 8.407 -0.238 RESID 38 (N): N 115.638 115.638 120.591 -4.953 RESID 38 (N): HA 4.259 4.259 4.453 -0.194 RESID 38 (N): C 177.868 177.868 177.468 0.400 RESID 38 (N): CA 55.907 55.907 56.336 -0.429 RESID 38 (N): CB 37.230 37.230 38.385 -1.155 RESID 38 (N): H 8.284 8.284 7.898 0.386 RESID 39 (M): N 121.352 121.352 118.801 2.551 RESID 39 (M): HA 4.170 4.170 3.618 0.552 RESID 39 (M): C 179.068 179.068 178.186 0.882 RESID 39 (M): CA 58.751 58.751 58.759 -0.008 RESID 39 (M): CB 31.850 31.850 32.165 -0.315 RESID 39 (M): H 7.857 7.857 7.692 0.165 RESID 40 (L): N 118.936 118.936 122.154 -3.218 RESID 40 (L): HA 4.139 4.139 4.398 -0.259 RESID 40 (L): C 178.700 178.700 178.667 0.033 RESID 40 (L): CA 58.455 58.455 58.489 -0.034 RESID 40 (L): CB 40.304 40.304 41.733 -1.429 RESID 40 (L): H 8.167 8.167 8.267 -0.100 RESID 41 (K): N 116.791 116.791 117.424 -0.633 RESID 41 (K): HA 3.475 3.475 4.107 -0.632 RESID 41 (K): C 178.793 178.793 178.856 -0.063 RESID 41 (K): CA 59.161 59.161 59.316 -0.155 RESID 41 (K): CB 30.992 30.992 32.284 -1.292 RESID 41 (K): H 7.632 7.632 7.928 -0.296 RESID 42 (T): N 112.819 112.819 114.304 -1.485 RESID 42 (T): HA 4.230 4.230 4.247 -0.017 RESID 42 (T): C 176.142 176.142 175.997 0.145 RESID 42 (T): CA 65.107 65.107 65.674 -0.567 RESID 42 (T): CB 68.306 68.306 68.937 -0.631 RESID 42 (T): H 7.469 7.469 7.946 -0.477 RESID 43 (Y): N 118.565 118.565 118.220 0.345 RESID 43 (Y): HA 4.204 4.204 4.392 -0.188 RESID 43 (Y): C 174.240 174.240 175.972 -1.732 RESID 43 (Y): CA 60.886 60.886 58.566 2.320 RESID 43 (Y): CB 38.165 38.165 38.648 -0.483 RESID 43 (Y): H 7.978 7.978 7.606 0.372 RESID 44 (F): N 120.980 120.980 118.204 2.776 RESID 44 (F): HA 4.920 4.920 5.022 -0.102 RESID 44 (F): C 176.436 176.436 175.629 0.807 RESID 44 (F): CA 56.672 56.672 56.333 0.339 RESID 44 (F): CB 36.570 36.570 37.120 -0.550 RESID 44 (F): H 7.955 7.955 8.016 -0.061 RESID 45 (S): N 113.407 113.407 117.510 -4.103 RESID 45 (S): HA 4.373 4.373 4.509 -0.136 RESID 45 (S): C 174.424 174.424 175.780 -1.356 RESID 45 (S): CA 61.037 61.037 60.485 0.552 RESID 45 (S): CB 62.711 62.711 64.403 -1.692 RESID 45 (S): H 7.932 7.932 8.172 -0.240 RESID 46 (D): N 118.099 118.099 121.331 -3.232 RESID 46 (D): HA 4.572 4.572 4.453 0.119 RESID 46 (D): C 174.866 174.866 176.599 -1.733 RESID 46 (D): CA 53.602 53.602 55.880 -2.278 RESID 46 (D): CB 38.992 38.992 39.963 -0.971 RESID 46 (D): H 9.889 9.889 8.522 1.367 RESID 47 (V): N 121.496 121.496 120.213 1.283 RESID 47 (V): HA 4.058 4.058 3.573 0.485 RESID 47 (V): C 174.676 174.676 176.861 -2.185 RESID 47 (V): CA 61.006 61.006 63.887 -2.881 RESID 47 (V): CB 32.110 32.110 31.572 0.538 RESID 47 (V): H 7.781 7.781 7.594 0.187 RESID 48 (K): N 126.100 126.100 117.208 8.892 RESID 48 (K): HA 4.402 4.402 3.899 0.503 RESID 48 (K): C 175.564 175.564 175.662 -0.098 RESID 48 (K): CA 54.874 54.874 57.783 -2.909 RESID 48 (K): CB 30.189 30.189 31.710 -1.521 RESID 48 (K): H 8.245 8.245 7.492 0.753 RESID 49 (F): N 125.341 125.341 115.373 9.968 RESID 49 (F): HA 3.813 3.813 4.082 -0.269 RESID 49 (F): C 175.708 175.708 174.843 0.865 RESID 49 (F): CA 60.861 60.861 58.232 2.629 RESID 49 (F): CB 38.616 38.616 35.988 2.628 RESID 49 (F): H 8.626 8.626 7.637 0.989 RESID 50 (N): N 115.408 115.408 119.562 -4.154 RESID 50 (N): C 176.072 176.072 176.482 -0.410 RESID 50 (N): CA 51.730 51.730 52.803 -1.073 RESID 50 (N): H 7.030 7.030 8.259 -1.229 RESID 51 (R): N 122.706 122.706 122.827 -0.121 RESID 51 (R): CA 59.534 59.534 58.673 0.861 RESID 51 (R): H 7.790 7.790 8.900 -1.110 RESID 52 (C): N 117.340 117.340 117.072 0.268 RESID 52 (C): HA 4.108 4.108 4.181 -0.073 RESID 52 (C): C 178.200 178.200 176.740 1.460 RESID 52 (C): CA 61.143 61.143 63.495 -2.352 RESID 52 (C): H 7.681 7.681 7.910 -0.229 RESID 53 (I): N 122.321 122.321 116.632 5.689 RESID 53 (I): HA 3.588 3.588 3.790 -0.202 RESID 53 (I): C 177.492 177.492 177.269 0.223 RESID 53 (I): CA 64.109 64.109 64.007 0.102 RESID 53 (I): CB 37.603 37.603 37.215 0.388 RESID 53 (I): H 8.035 8.035 7.670 0.365 RESID 54 (T): C 175.903 175.903 176.513 -0.610 RESID 54 (T): CA 67.308 67.308 66.326 0.982 RESID 55 (S): N 113.819 113.819 117.465 -3.646 RESID 55 (S): H 7.844 7.844 7.930 -0.086 RESID 56 (Q): C 179.792 179.792 177.505 2.287 RESID 57 (L): N 116.701 116.701 120.456 -3.755 RESID 57 (L): HA 4.519 4.519 2.881 1.638 RESID 57 (L): C 178.775 178.775 178.522 0.253 RESID 57 (L): CA 55.232 55.232 57.290 -2.058 RESID 57 (L): CB 37.131 37.131 41.593 -4.462 RESID 57 (L): H 8.267 8.267 7.449 0.818 RESID 58 (I): N 122.522 122.522 117.888 4.634 RESID 58 (I): HA 4.640 4.640 3.654 0.986 RESID 58 (I): C 177.380 177.380 178.395 -1.015 RESID 58 (I): CA 62.163 62.163 63.475 -1.312 RESID 58 (I): CB 30.657 30.657 36.497 -5.840 RESID 58 (I): H 8.111 8.111 7.827 0.284 RESID 59 (K): N 121.002 121.002 121.345 -0.343 RESID 59 (K): C 177.600 177.600 178.907 -1.307 RESID 59 (K): CA 57.570 57.570 59.019 -1.449 RESID 59 (K): CB 39.101 39.101 31.881 7.220 RESID 59 (K): H 7.432 7.432 7.675 -0.243 RESID 60 (W): N 118.679 118.679 119.699 -1.020 RESID 60 (W): HA 3.739 3.739 4.110 -0.371 RESID 60 (W): C 178.246 178.246 178.903 -0.657 RESID 60 (W): CA 59.818 59.818 58.388 1.430 RESID 60 (W): CB 31.851 31.851 28.285 3.567 RESID 60 (W): H 7.565 7.565 7.848 -0.283 RESID 61 (F): N 118.005 118.005 117.634 0.371 RESID 61 (F): HA 3.882 3.882 4.128 -0.246 RESID 61 (F): CA 60.054 60.054 59.322 0.732 RESID 61 (F): H 7.819 7.819 8.512 -0.693 RESID 62 (S): N 121.144 121.144 115.907 5.237 RESID 62 (S): C 177.840 177.840 176.629 1.211 RESID 62 (S): CA 55.892 55.892 62.069 -6.177 RESID 62 (S): H 8.878 8.878 8.276 0.602 RESID 63 (N): N 115.303 115.303 120.336 -5.033 RESID 63 (N): C 177.222 177.222 178.006 -0.784 RESID 63 (N): CA 60.467 60.467 55.918 4.549 RESID 63 (N): H 8.001 8.001 8.155 -0.154 RESID 64 (F): N 112.571 112.571 121.351 -8.780 RESID 64 (F): CA 56.453 56.453 60.496 -4.043 RESID 64 (F): H 7.082 7.082 8.294 -1.212 RESID 65 (R): N 116.695 116.695 118.863 -2.168 RESID 65 (R): CA 59.590 59.590 60.544 -0.954 RESID 65 (R): H 8.091 8.091 8.722 -0.631 RESID 66 (E): N 121.653 121.653 119.273 2.380 RESID 66 (E): HA 4.739 4.739 4.253 0.486 RESID 66 (E): C 174.621 174.621 178.703 -4.082 RESID 66 (E): CA 59.583 59.583 59.402 0.181 RESID 66 (E): H 7.597 7.597 8.386 -0.789 RESID 67 (F): N 111.578 111.578 121.298 -9.720 RESID 67 (F): C 176.164 176.164 177.655 -1.491 RESID 67 (F): CA 61.156 61.156 61.800 -0.644 RESID 67 (F): H 7.067 7.067 8.179 -1.112 RESID 68 (Y): N 119.370 119.370 119.294 0.076 RESID 68 (Y): C 176.844 176.844 178.450 -1.606 RESID 68 (Y): CA 61.758 61.758 61.974 -0.215 RESID 68 (Y): H 7.442 7.442 9.023 -1.581 RESID 69 (Y): N 116.047 116.047 119.850 -3.803 RESID 69 (Y): HA 4.086 4.086 4.160 -0.074 RESID 69 (Y): C 180.328 180.328 177.581 2.747 RESID 69 (Y): CA 61.528 61.528 62.029 -0.501 RESID 69 (Y): H 9.127 9.127 8.442 0.685 RESID 70 (I): N 124.738 124.738 118.779 5.959 RESID 70 (I): HA 3.828 3.828 3.493 0.335 RESID 70 (I): C 179.585 179.585 178.179 1.406 RESID 70 (I): CA 65.787 65.787 64.445 1.341 RESID 70 (I): CB 36.435 36.435 37.448 -1.013 RESID 70 (I): H 8.631 8.631 8.200 0.431 RESID 71 (Q): N 117.940 117.940 118.686 -0.746 RESID 71 (Q): HA 3.826 3.826 3.437 0.389 RESID 71 (Q): C 178.192 178.192 178.158 0.034 RESID 71 (Q): CA 57.779 57.779 58.021 -0.242 RESID 71 (Q): H 7.738 7.738 8.049 -0.311 RESID 72 (M): N 117.353 117.353 117.618 -0.265 RESID 72 (M): HA 4.112 4.112 3.975 0.137 RESID 72 (M): C 177.203 177.203 178.355 -1.152 RESID 72 (M): CA 57.272 57.272 56.090 1.181 RESID 72 (M): H 7.844 7.844 7.780 0.064 RESID 73 (E): N 117.858 117.858 120.473 -2.615 RESID 73 (E): HA 3.572 3.572 3.932 -0.360 RESID 73 (E): C 177.344 177.344 178.466 -1.122 RESID 73 (E): CA 60.324 60.324 59.710 0.614 RESID 73 (E): H 7.503 7.503 8.049 -0.546 RESID 74 (K): N 118.716 118.716 118.999 -0.283 RESID 74 (K): HA 3.867 3.867 4.005 -0.138 RESID 74 (K): C 180.077 180.077 179.415 0.662 RESID 74 (K): CA 59.754 59.754 59.202 0.552 RESID 74 (K): H 7.912 7.912 7.519 0.393 RESID 75 (Y): N 117.309 117.309 118.759 -1.450 RESID 75 (Y): HA 4.085 4.085 4.251 -0.166 RESID 75 (Y): C 178.874 178.874 178.176 0.698 RESID 75 (Y): CA 63.306 63.306 58.696 4.610 RESID 75 (Y): H 8.421 8.421 7.959 0.462 RESID 76 (A): N 125.392 125.392 121.943 3.449 RESID 76 (A): HA 4.221 4.221 4.146 0.075 RESID 76 (A): C 178.850 178.850 179.313 -0.463 RESID 76 (A): CA 56.280 56.280 55.392 0.888 RESID 76 (A): CB 18.687 18.687 18.434 0.253 RESID 76 (A): H 8.553 8.553 8.465 0.088 RESID 77 (R): N 115.067 115.067 118.538 -3.471 RESID 77 (R): HA 3.935 3.935 3.931 0.004 RESID 77 (R): C 179.341 179.341 178.385 0.956 RESID 77 (R): CA 60.499 60.499 59.823 0.676 RESID 77 (R): H 8.471 8.471 8.380 0.091 RESID 78 (Q): N 120.107 120.107 118.917 1.190 RESID 78 (Q): HA 3.921 3.921 4.145 -0.224 RESID 78 (Q): C 177.289 177.289 178.313 -1.024 RESID 78 (Q): CA 58.619 58.619 58.466 0.153 RESID 78 (Q): CB 27.752 27.752 28.214 -0.462 RESID 78 (Q): H 8.142 8.142 7.998 0.144 RESID 79 (A): N 120.809 120.809 122.757 -1.948 RESID 79 (A): HA 4.308 4.308 4.117 0.191 RESID 79 (A): C 179.924 179.924 180.083 -0.159 RESID 79 (A): CA 54.970 54.970 55.245 -0.275 RESID 79 (A): CB 17.064 17.064 18.594 -1.530 RESID 79 (A): H 7.811 7.811 8.015 -0.204 RESID 80 (I): N 118.524 118.524 118.927 -0.403 RESID 80 (I): HA 3.894 3.894 3.648 0.246 RESID 80 (I): C 181.268 181.268 178.011 3.257 RESID 80 (I): CA 64.841 64.841 64.723 0.118 RESID 80 (I): CB 37.125 37.125 37.822 -0.696 RESID 80 (I): H 7.837 7.837 8.146 -0.309 RESID 81 (N): N 121.233 121.233 117.126 4.107 RESID 81 (N): HA 4.398 4.398 4.416 -0.018 RESID 81 (N): C 176.546 176.546 177.106 -0.560 RESID 81 (N): CA 55.892 55.892 55.781 0.111 RESID 81 (N): CB 37.603 37.603 38.747 -1.144 RESID 81 (N): H 8.262 8.262 8.143 0.119 RESID 82 (D): N 119.240 119.240 117.585 1.655 RESID 82 (D): HA 4.666 4.666 4.634 0.032 RESID 82 (D): C 176.767 176.767 176.961 -0.194 RESID 82 (D): CA 54.771 54.771 54.551 0.220 RESID 82 (D): CB 40.121 40.121 41.684 -1.563 RESID 82 (D): H 8.316 8.316 8.080 0.236 RESID 83 (G): N 106.913 106.913 106.519 0.394 RESID 83 (G): C 174.601 174.601 175.378 -0.777 RESID 83 (G): CA 45.214 45.214 45.493 -0.279 RESID 83 (G): H 7.810 7.810 7.972 -0.162 RESID 84 (V): N 122.981 122.981 119.992 2.989 RESID 84 (V): HA 3.850 3.850 3.767 0.083 RESID 84 (V): C 177.265 177.265 177.849 -0.584 RESID 84 (V): CA 64.270 64.270 64.688 -0.418 RESID 84 (V): CB 30.471 30.471 32.066 -1.595 RESID 84 (V): H 8.157 8.157 7.903 0.254 RESID 85 (T): N 115.232 115.232 107.802 7.430 RESID 85 (T): HA 4.716 4.716 4.208 0.508 RESID 85 (T): C 174.489 174.489 173.480 1.009 RESID 85 (T): CA 61.618 61.618 63.649 -2.031 RESID 85 (T): CB 70.081 70.081 68.338 1.743 RESID 85 (T): H 8.890 8.890 7.793 1.097 RESID 86 (S): N 117.009 117.009 115.637 1.372 RESID 86 (S): HA 5.046 5.046 4.458 0.588 RESID 86 (S): C 174.473 174.473 175.217 -0.744 RESID 86 (S): CA 55.922 55.922 55.858 0.064 RESID 86 (S): CB 64.385 64.385 64.599 -0.214 RESID 86 (S): H 7.704 7.704 7.713 -0.009 RESID 87 (T): N 118.634 118.634 118.957 -0.323 RESID 87 (T): HA 4.065 4.065 4.158 -0.093 RESID 87 (T): C 176.047 176.047 175.937 0.110 RESID 87 (T): CA 64.983 64.983 63.930 1.053 RESID 87 (T): CB 68.045 68.045 68.630 -0.585 RESID 87 (T): H 8.711 8.711 8.465 0.246 RESID 88 (E): N 117.889 117.889 120.409 -2.520 RESID 88 (E): HA 3.881 3.881 4.113 -0.232 RESID 88 (E): C 177.146 177.146 176.697 0.449 RESID 88 (E): CA 57.814 57.814 57.973 -0.159 RESID 88 (E): CB 28.050 28.050 28.817 -0.767 RESID 88 (E): H 8.152 8.152 8.065 0.087 RESID 89 (E): N 115.617 115.617 118.302 -2.685 RESID 89 (E): HA 4.149 4.149 4.194 -0.045 RESID 89 (E): C 176.192 176.192 177.344 -1.152 RESID 89 (E): CA 56.133 56.133 57.093 -0.960 RESID 89 (E): CB 29.415 29.415 30.060 -0.645 RESID 89 (E): H 7.311 7.311 7.482 -0.171 RESID 90 (L): N 120.870 120.870 118.676 2.194 RESID 90 (L): HA 4.439 4.439 4.317 0.122 RESID 90 (L): C 175.267 175.267 176.919 -1.652 RESID 90 (L): CA 53.504 53.504 55.582 -2.078 RESID 90 (L): CB 40.479 40.479 42.353 -1.874 RESID 90 (L): H 7.311 7.311 7.359 -0.048 RESID 91 (S): N 118.376 118.376 113.917 4.459 RESID 91 (S): HA 4.747 4.747 4.707 0.040 RESID 91 (S): C 173.332 173.332 173.007 0.325 RESID 91 (S): CA 56.314 56.314 57.850 -1.536 RESID 91 (S): CB 64.615 64.615 64.125 0.490 RESID 91 (S): H 8.221 8.221 7.735 0.486 RESID 92 (I): N 122.247 122.247 122.447 -0.200 RESID 92 (I): HA 4.537 4.537 4.264 0.273 RESID 92 (I): C 174.059 174.059 174.323 -0.264 RESID 92 (I): CA 59.881 59.881 59.530 0.351 RESID 92 (I): CB 37.820 37.820 42.291 -4.471 RESID 92 (I): H 8.570 8.570 8.394 0.176 RESID 93 (T): N 116.069 116.069 120.503 -4.434 RESID 93 (T): HA 4.580 4.580 4.186 0.394 RESID 93 (T): C 175.049 175.049 174.025 1.024 RESID 93 (T): CA 58.988 58.988 64.339 -5.351 RESID 93 (T): CB 71.362 71.362 68.005 3.357 RESID 93 (T): H 7.224 7.224 8.649 -1.425 RESID 94 (R): N 116.595 116.595 128.290 -11.695 RESID 94 (R): HA 3.077 3.077 4.585 -1.508 RESID 94 (R): C 175.076 175.076 176.235 -1.159 RESID 94 (R): CA 57.119 57.119 54.714 2.405 RESID 94 (R): CB 27.838 27.838 31.698 -3.860 RESID 94 (R): H 8.596 8.596 7.946 0.650 RESID 95 (D): N 113.735 113.735 121.861 -8.126 RESID 95 (D): HA 4.765 4.765 3.762 1.003 RESID 95 (D): C 175.876 175.876 175.568 0.308 RESID 95 (D): CA 53.156 53.156 56.039 -2.883 RESID 95 (D): CB 41.166 41.166 40.501 0.665 RESID 95 (D): H 7.607 7.607 8.728 -1.121 RESID 96 (C): N 116.012 116.012 116.346 -0.334 RESID 96 (C): C 174.361 174.361 176.152 -1.791 RESID 96 (C): CA 56.562 56.562 59.700 -3.138 RESID 96 (C): CB 29.416 29.416 28.602 0.814 RESID 96 (C): H 7.094 7.094 7.651 -0.557 RESID 97 (E): N 123.087 123.087 121.545 1.542 RESID 97 (E): C 178.748 178.748 178.211 0.537 RESID 97 (E): CA 59.912 59.912 59.408 0.504 RESID 97 (E): CB 29.195 29.195 29.471 -0.276 RESID 97 (E): H 9.003 9.003 8.099 0.904 RESID 98 (L): N 120.942 120.942 120.142 0.800 RESID 98 (L): HA 3.614 3.614 4.098 -0.484 RESID 98 (L): C 177.796 177.796 178.915 -1.119 RESID 98 (L): CA 58.090 58.090 57.362 0.728 RESID 98 (L): CB 39.778 39.778 41.690 -1.912 RESID 98 (L): H 8.656 8.656 7.646 1.010 RESID 99 (Y): N 118.313 118.313 119.214 -0.901 RESID 99 (Y): C 177.077 177.077 178.338 -1.261 RESID 99 (Y): CA 62.622 62.622 60.815 1.807 RESID 99 (Y): CB 38.742 38.742 37.380 1.362 RESID 99 (Y): H 7.522 7.522 7.751 -0.229 RESID 100 (R): N 118.101 118.101 117.671 0.430 RESID 100 (R): C 178.616 178.616 178.791 -0.175 RESID 100 (R): CA 59.915 59.915 56.428 3.487 RESID 100 (R): CB 29.100 29.100 29.249 -0.149 RESID 100 (R): H 8.243 8.243 8.212 0.031 RESID 101 (A): N 120.972 120.972 124.306 -3.334 RESID 101 (A): HA 4.145 4.145 4.148 -0.003 RESID 101 (A): C 181.359 181.359 179.002 2.357 RESID 101 (A): CA 55.057 55.057 55.149 -0.092 RESID 101 (A): CB 17.543 17.543 18.453 -0.910 RESID 101 (A): H 8.352 8.352 8.307 0.045 RESID 102 (L): N 115.683 115.683 117.959 -2.276 RESID 102 (L): HA 4.333 4.333 4.264 0.069 RESID 102 (L): C 178.583 178.583 179.731 -1.148 RESID 102 (L): CA 57.634 57.634 57.657 -0.023 RESID 102 (L): CB 41.716 41.716 41.265 0.451 RESID 102 (L): H 7.960 7.960 8.121 -0.161 RESID 103 (N): N 118.957 118.957 119.754 -0.797 RESID 103 (N): C 177.470 177.470 177.932 -0.462 RESID 103 (N): CA 56.974 56.974 55.956 1.018 RESID 103 (N): CB 38.140 38.140 38.641 -0.501 RESID 103 (N): H 9.301 9.301 8.314 0.987 RESID 104 (M): N 113.763 113.763 116.214 -2.451 RESID 104 (M): CA 57.362 57.362 57.116 0.246 RESID 104 (M): CB 31.895 31.895 31.888 0.007 RESID 104 (M): H 8.332 8.332 8.106 0.226 RESID 105 (H): N 116.024 116.024 116.316 -0.292 RESID 105 (H): HA 3.764 3.764 4.578 -0.814 RESID 105 (H): C 176.939 176.939 176.762 0.177 RESID 105 (H): CA 59.069 59.069 58.180 0.889 RESID 105 (H): H 7.156 7.156 8.525 -1.369 RESID 106 (Y): N 113.161 113.161 116.829 -3.668 RESID 106 (Y): C 173.767 173.767 175.912 -2.145 RESID 106 (Y): CA 58.488 58.488 60.224 -1.736 RESID 106 (Y): CB 38.225 38.225 39.913 -1.688 RESID 106 (Y): H 7.204 7.204 8.347 -1.143 RESID 107 (N): N 118.875 118.875 112.121 6.754 RESID 107 (N): HA 3.922 3.922 4.886 -0.964 RESID 107 (N): C 175.815 175.815 173.220 2.595 RESID 107 (N): CA 51.233 51.233 53.311 -2.078 RESID 107 (N): CB 38.142 38.142 40.733 -2.591 RESID 107 (N): H 8.127 8.127 8.228 -0.101 RESID 108 (K): N 122.850 122.850 119.460 3.390 RESID 108 (K): HA 3.954 3.954 4.381 -0.427 RESID 108 (K): C 177.586 177.586 176.482 1.104 RESID 108 (K): CA 59.749 59.749 56.738 3.011 RESID 108 (K): CB 31.498 31.498 32.570 -1.072 RESID 108 (K): H 7.772 7.772 8.709 -0.937 RESID 109 (A): N 118.054 118.054 121.003 -2.949 RESID 109 (A): HA 4.137 4.137 4.280 -0.143 RESID 109 (A): C 177.889 177.889 177.756 0.133 RESID 109 (A): CA 52.299 52.299 52.366 -0.067 RESID 109 (A): CB 17.787 17.787 18.564 -0.777 RESID 109 (A): H 8.307 8.307 8.114 0.193 RESID 110 (N): N 115.542 115.542 117.539 -1.997 RESID 110 (N): HA 4.480 4.480 4.635 -0.155 RESID 110 (N): C 174.277 174.277 174.310 -0.033 RESID 110 (N): CA 53.504 53.504 53.952 -0.448 RESID 110 (N): CB 37.283 37.283 37.306 -0.023 RESID 110 (N): H 8.353 8.353 8.060 0.293 RESID 111 (D): N 114.692 114.692 120.692 -6.000 RESID 111 (D): HA 4.485 4.485 4.618 -0.133 RESID 111 (D): C 174.868 174.868 176.736 -1.868 RESID 111 (D): CA 53.227 53.227 55.833 -2.606 RESID 111 (D): CB 39.228 39.228 41.844 -2.616 RESID 111 (D): H 8.297 8.297 7.921 0.376 RESID 112 (F): N 120.927 120.927 121.670 -0.743 RESID 112 (F): HA 4.752 4.752 4.563 0.189 RESID 112 (F): C 174.633 174.633 175.727 -1.094 RESID 112 (F): CA 56.346 56.346 57.761 -1.415 RESID 112 (F): H 7.784 7.784 8.331 -0.547 RESID 113 (E): N 128.111 128.111 126.315 1.796 RESID 113 (E): HA 4.011 4.011 3.827 0.184 RESID 113 (E): C 173.502 173.502 175.314 -1.812 RESID 113 (E): CA 55.100 55.100 57.899 -2.799 RESID 113 (E): H 7.752 7.752 8.652 -0.900 RESID 114 (V): N 129.326 129.326 113.537 15.789 RESID 114 (V): HA 3.241 3.241 3.492 -0.251 RESID 114 (V): CA 60.838 60.838 61.919 -1.081 RESID 114 (V): CB 32.609 32.609 29.510 3.099 RESID 114 (V): H 8.008 8.008 7.613 0.395 RESID 115 (P): HA 4.429 4.429 4.516 -0.087 RESID 115 (P): C 177.421 177.421 178.289 -0.868 RESID 115 (P): CA 61.882 61.882 62.560 -0.678 RESID 115 (P): CB 30.974 30.974 32.759 -1.785 RESID 116 (E): N 123.936 123.936 119.081 4.855 RESID 116 (E): C 179.034 179.034 178.704 0.330 RESID 116 (E): CA 58.913 58.913 60.184 -1.271 RESID 116 (E): CB 28.378 28.378 29.124 -0.746 RESID 116 (E): H 8.757 8.757 8.824 -0.067 RESID 117 (R): N 116.943 116.943 117.499 -0.556 RESID 117 (R): C 177.570 177.570 178.294 -0.724 RESID 117 (R): CA 57.033 57.033 58.379 -1.346 RESID 117 (R): CB 28.172 28.172 29.203 -1.031 RESID 117 (R): H 8.733 8.733 8.594 0.139 RESID 118 (F): N 117.528 117.528 121.879 -4.351 RESID 118 (F): HA 4.137 4.137 4.260 -0.123 RESID 118 (F): C 176.992 176.992 176.805 0.187 RESID 118 (F): CA 61.627 61.627 61.360 0.267 RESID 118 (F): CB 37.386 37.386 39.180 -1.794 RESID 118 (F): H 7.606 7.606 7.953 -0.347 RESID 119 (L): N 118.483 118.483 118.701 -0.218 RESID 119 (L): HA 3.684 3.684 3.917 -0.233 RESID 119 (L): C 178.802 178.802 179.157 -0.355 RESID 119 (L): CA 59.875 59.875 56.999 2.876 RESID 119 (L): CB 39.453 39.453 40.210 -0.757 RESID 119 (L): H 7.248 7.248 7.689 -0.441 RESID 120 (E): N 117.870 117.870 120.585 -2.715 RESID 120 (E): C 179.932 179.932 179.107 0.825 RESID 120 (E): CA 59.150 59.150 59.170 -0.020 RESID 120 (E): CB 28.878 28.878 29.224 -0.346 RESID 120 (E): H 7.423 7.423 8.114 -0.691 RESID 121 (V): N 120.777 120.777 120.160 0.617 RESID 121 (V): HA 3.545 3.545 3.335 0.210 RESID 121 (V): C 179.302 179.302 177.742 1.560 RESID 121 (V): CA 66.875 66.875 66.697 0.178 RESID 121 (V): CB 30.823 30.823 31.453 -0.630 RESID 121 (V): H 8.313 8.313 7.861 0.452 RESID 122 (A): N 127.029 127.029 119.979 7.050 RESID 122 (A): HA 4.251 4.251 3.686 0.565 RESID 122 (A): C 178.366 178.366 179.449 -1.083 RESID 122 (A): CA 54.748 54.748 55.167 -0.419 RESID 122 (A): CB 16.565 16.565 17.966 -1.401 RESID 122 (A): H 8.896 8.896 7.748 1.148 RESID 123 (Q): N 119.887 119.887 117.828 2.059 RESID 123 (Q): C 177.908 177.908 178.330 -0.422 RESID 123 (Q): CA 60.671 60.671 58.281 2.390 RESID 123 (Q): H 8.349 8.349 7.918 0.431 RESID 124 (I): N 120.632 120.632 121.400 -0.768 RESID 124 (I): HA 3.651 3.651 3.662 -0.011 RESID 124 (I): C 178.703 178.703 178.378 0.325 RESID 124 (I): CA 65.945 65.945 64.855 1.090 RESID 124 (I): H 8.204 8.204 8.058 0.146 RESID 125 (T): N 115.084 115.084 117.259 -2.175 RESID 125 (T): C 175.568 175.568 176.555 -0.987 RESID 125 (T): CA 67.872 67.872 67.168 0.704 RESID 125 (T): H 8.399 8.399 8.208 0.191 RESID 126 (L): N 125.011 125.011 121.615 3.396 RESID 126 (L): HA 4.085 4.085 4.373 -0.288 RESID 126 (L): C 178.559 178.559 177.990 0.569 RESID 126 (L): CA 58.843 58.843 57.517 1.326 RESID 126 (L): CB 41.421 41.421 41.870 -0.449 RESID 126 (L): H 8.728 8.728 8.041 0.687 RESID 127 (R): N 117.076 117.076 118.364 -1.288 RESID 127 (R): HA 3.929 3.929 4.158 -0.229 RESID 127 (R): C 177.984 177.984 178.513 -0.529 RESID 127 (R): CA 60.685 60.685 59.261 1.424 RESID 127 (R): CB 28.079 28.079 29.477 -1.398 RESID 127 (R): H 8.213 8.213 8.284 -0.071 RESID 128 (E): N 118.617 118.617 121.262 -2.645 RESID 128 (E): HA 4.147 4.147 4.184 -0.037 RESID 128 (E): C 181.150 181.150 178.868 2.282 RESID 128 (E): CA 59.508 59.508 59.147 0.361 RESID 128 (E): H 8.478 8.478 8.061 0.417 RESID 129 (F): N 119.267 119.267 119.620 -0.353 RESID 129 (F): HA 4.104 4.104 4.343 -0.239 RESID 129 (F): C 177.170 177.170 177.693 -0.523 RESID 129 (F): CA 63.694 63.694 62.633 1.061 RESID 129 (F): H 8.570 8.570 8.435 0.135 RESID 130 (F): N 118.739 118.739 119.443 -0.704 RESID 130 (F): HA 3.884 3.884 4.045 -0.161 RESID 130 (F): C 175.860 175.860 177.061 -1.201 RESID 130 (F): CA 62.819 62.819 62.189 0.630 RESID 130 (F): H 8.740 8.740 8.610 0.130 RESID 131 (N): N 116.028 116.028 117.740 -1.712 RESID 131 (N): HA 4.373 4.373 4.282 0.091 RESID 131 (N): C 178.228 178.228 177.584 0.644 RESID 131 (N): CA 55.150 55.150 56.571 -1.421 RESID 131 (N): H 8.864 8.864 8.335 0.529 RESID 132 (A): N 120.922 120.922 123.093 -2.171 RESID 132 (A): HA 4.020 4.020 4.155 -0.135 RESID 132 (A): C 178.515 178.515 179.720 -1.205 RESID 132 (A): CA 54.924 54.924 54.931 -0.007 RESID 132 (A): CB 18.441 18.441 18.692 -0.251 RESID 132 (A): H 7.745 7.745 7.926 -0.181 RESID 133 (I): N 118.200 118.200 118.486 -0.286 RESID 133 (I): HA 3.235 3.235 3.640 -0.405 RESID 133 (I): C 180.606 180.606 177.996 2.610 RESID 133 (I): CA 65.215 65.215 64.447 0.768 RESID 133 (I): CB 38.291 38.291 37.878 0.413 RESID 133 (I): H 7.999 7.999 7.736 0.263 RESID 134 (I): N 122.564 122.564 120.021 2.543 RESID 134 (I): HA 3.788 3.788 3.678 0.110 RESID 134 (I): C 177.215 177.215 176.753 0.462 RESID 134 (I): CA 63.584 63.584 63.004 0.580 RESID 134 (I): CB 35.636 35.636 37.835 -2.199 RESID 134 (I): H 8.670 8.670 7.870 0.800 RESID 135 (A): N 119.989 119.989 121.556 -1.567 RESID 135 (A): HA 4.357 4.357 4.163 0.194 RESID 135 (A): C 177.786 177.786 178.672 -0.886 RESID 135 (A): CA 51.521 51.521 53.923 -2.402 RESID 135 (A): CB 18.839 18.839 19.501 -0.662 RESID 135 (A): H 6.898 6.898 7.927 -1.029 RESID 136 (G): N 107.682 107.682 102.992 4.690 RESID 136 (G): C 176.324 176.324 173.985 2.339 RESID 136 (G): CA 45.469 45.469 44.734 0.735 RESID 136 (G): H 7.913 7.913 7.678 0.235 RESID 137 (K): N 117.213 117.213 119.837 -2.624 RESID 137 (K): HA 4.004 4.004 3.725 0.279 RESID 137 (K): C 176.616 176.616 174.741 1.875 RESID 137 (K): CA 57.499 57.499 56.802 0.697 RESID 137 (K): CB 30.927 30.927 30.162 0.765 RESID 137 (K): H 8.312 8.312 8.056 0.256 RESID 138 (D): N 113.545 113.545 119.781 -6.236 RESID 138 (D): HA 3.061 3.061 4.457 -1.396 RESID 138 (D): C 174.698 174.698 175.603 -0.905 RESID 138 (D): CA 53.694 53.694 54.933 -1.239 RESID 138 (D): CB 36.008 36.008 39.762 -3.754 RESID 138 (D): H 8.465 8.465 7.580 0.885 RESID 139 (V): N 115.191 115.191 119.298 -4.107 RESID 139 (V): HA 3.886 3.886 3.603 0.283 RESID 139 (V): C 175.889 175.889 175.556 0.333 RESID 139 (V): CA 62.793 62.793 62.393 0.400 RESID 139 (V): CB 30.662 30.662 31.439 -0.777 RESID 139 (V): H 6.610 6.610 7.604 -0.994 RESID 140 (D): N 123.363 123.363 120.541 2.822 RESID 140 (D): C 175.234 175.234 176.311 -1.077 RESID 140 (D): CA 50.221 50.221 51.677 -1.456 RESID 140 (D): CB 42.254 42.254 40.880 1.375 RESID 140 (D): H 7.553 7.553 7.656 -0.103 RESID 141 (P): HA 4.682 4.682 4.499 0.183 RESID 141 (P): C 178.678 178.678 178.419 0.259 RESID 141 (P): CA 64.532 64.532 64.725 -0.193 RESID 141 (P): CB 31.331 31.331 31.882 -0.551 RESID 142 (S): N 114.421 114.421 115.383 -0.962 RESID 142 (S): HA 4.565 4.565 4.288 0.277 RESID 142 (S): C 176.524 176.524 176.674 -0.150 RESID 142 (S): CA 58.711 58.711 61.114 -2.403 RESID 142 (S): CB 62.783 62.783 62.803 -0.020 RESID 142 (S): H 8.703 8.703 8.252 0.451 RESID 143 (W): N 123.598 123.598 120.720 2.878 RESID 143 (W): HA 4.136 4.136 4.312 -0.176 RESID 143 (W): C 177.113 177.113 176.746 0.367 RESID 143 (W): CA 59.803 59.803 57.969 1.834 RESID 143 (W): CB 26.364 26.364 27.898 -1.534 RESID 143 (W): H 8.374 8.374 8.466 -0.092 RESID 144 (K): N 119.293 119.293 120.749 -1.456 RESID 144 (K): HA 2.719 2.719 3.033 -0.314 RESID 144 (K): C 177.243 177.243 178.203 -0.960 RESID 144 (K): CA 58.851 58.851 59.243 -0.392 RESID 144 (K): CB 29.373 29.373 31.722 -2.349 RESID 144 (K): H 7.196 7.196 7.278 -0.082 RESID 145 (K): N 116.440 116.440 119.483 -3.043 RESID 145 (K): HA 3.490 3.490 4.097 -0.607 RESID 145 (K): C 179.149 179.149 178.869 0.280 RESID 145 (K): CA 59.271 59.271 59.196 0.075 RESID 145 (K): CB 30.521 30.521 32.438 -1.917 RESID 145 (K): H 7.389 7.389 7.610 -0.221 RESID 146 (A): N 118.582 118.582 121.968 -3.386 RESID 146 (A): HA 3.932 3.932 4.021 -0.089 RESID 146 (A): C 179.968 179.968 179.673 0.295 RESID 146 (A): CA 54.241 54.241 55.044 -0.803 RESID 146 (A): CB 17.689 17.689 18.125 -0.436 RESID 146 (A): H 7.112 7.112 7.756 -0.644 RESID 147 (I): N 118.537 118.537 119.014 -0.477 RESID 147 (I): HA 3.642 3.642 3.414 0.228 RESID 147 (I): C 178.919 178.919 178.000 0.919 RESID 147 (I): CA 64.418 64.418 65.626 -1.208 RESID 147 (I): CB 36.519 36.519 37.512 -0.993 RESID 147 (I): H 6.734 6.734 7.688 -0.954 RESID 148 (Y): N 121.033 121.033 117.818 3.215 RESID 148 (Y): HA 4.489 4.489 4.146 0.343 RESID 148 (Y): C 178.348 178.348 178.346 0.002 RESID 148 (Y): CA 57.389 57.389 59.587 -2.198 RESID 148 (Y): CB 35.280 35.280 37.207 -1.927 RESID 148 (Y): H 8.126 8.126 7.981 0.145 RESID 149 (K): N 114.484 114.484 120.063 -5.579 RESID 149 (K): C 178.051 178.051 178.646 -0.595 RESID 149 (K): CA 59.036 59.036 59.744 -0.708 RESID 149 (K): CB 31.575 31.575 32.597 -1.022 RESID 149 (K): H 7.364 7.364 7.928 -0.564 RESID 150 (V): N 117.812 117.812 117.946 -0.134 RESID 150 (V): HA 3.770 3.770 3.746 0.024 RESID 150 (V): C 178.786 178.786 177.394 1.392 RESID 150 (V): CA 65.070 65.070 65.626 -0.556 RESID 150 (V): CB 29.515 29.515 31.706 -2.191 RESID 150 (V): H 7.254 7.254 7.949 -0.695 RESID 151 (I): N 117.884 117.884 113.363 4.521 RESID 151 (I): C 180.539 180.539 176.969 3.570 RESID 151 (I): CA 61.490 61.490 62.100 -0.610 RESID 151 (I): CB 33.994 33.994 38.062 -4.069 RESID 151 (I): H 8.154 8.154 7.887 0.267 RESID 152 (C): N 118.649 118.649 121.767 -3.118 RESID 152 (C): HA 4.153 4.153 4.440 -0.287 RESID 152 (C): C 174.888 174.888 176.382 -1.494 RESID 152 (C): CA 61.052 61.052 61.474 -0.422 RESID 152 (C): CB 36.364 36.364 28.060 8.304 RESID 152 (C): H 8.711 8.711 7.942 0.769 RESID 153 (K): N 118.498 118.498 118.940 -0.442 RESID 153 (K): C 177.389 177.389 177.794 -0.405 RESID 153 (K): CA 56.243 56.243 58.728 -2.485 RESID 153 (K): CB 31.343 31.343 32.217 -0.874 RESID 153 (K): H 6.782 6.782 7.723 -0.941 RESID 154 (L): N 117.318 117.318 116.251 1.067 RESID 154 (L): HA 4.576 4.576 4.196 0.380 RESID 154 (L): C 177.161 177.161 177.425 -0.264 RESID 154 (L): CA 53.782 53.782 55.188 -1.406 RESID 154 (L): CB 40.881 40.881 41.967 -1.086 RESID 154 (L): H 7.616 7.616 7.124 0.492 RESID 155 (D): N 121.564 121.564 118.828 2.736 RESID 155 (D): C 177.094 177.094 176.350 0.744 RESID 155 (D): CA 55.732 55.732 54.378 1.354 RESID 155 (D): CB 40.139 40.139 42.495 -2.356 RESID 155 (D): H 7.582 7.582 7.685 -0.103 RESID 156 (S): N 117.352 117.352 119.297 -1.945 RESID 156 (S): HA 4.818 4.818 4.442 0.376 RESID 156 (S): C 173.409 173.409 174.218 -0.809 RESID 156 (S): CA 57.073 57.073 60.005 -2.932 RESID 156 (S): CB 65.150 65.150 64.129 1.021 RESID 156 (S): H 8.846 8.846 8.665 0.181 RESID 157 (E): N 120.688 120.688 118.560 2.128 RESID 157 (E): HA 4.038 4.038 4.465 -0.427 RESID 157 (E): C 176.332 176.332 174.419 1.913 RESID 157 (E): CA 56.464 56.464 55.387 1.077 RESID 157 (E): CB 29.206 29.206 30.968 -1.762 RESID 157 (E): H 8.356 8.356 7.543 0.813 RESID 158 (V): N 126.906 126.906 114.654 12.252 RESID 158 (V): HA 3.449 3.449 4.526 -1.077 RESID 158 (V): C 176.382 176.382 174.141 2.241 RESID 158 (V): CA 59.584 59.584 58.656 0.929 RESID 158 (V): CB 31.160 31.160 31.180 -0.020 RESID 158 (V): H 8.561 8.561 8.038 0.523 RESID 159 (P): HA 4.403 4.403 4.327 0.076 RESID 159 (P): C 176.757 176.757 175.528 1.229 RESID 159 (P): CA 63.845 63.845 62.490 1.355 RESID 159 (P): CB 32.106 32.106 31.343 0.762 RESID 160 (E): N 122.904 122.904 121.772 1.132 RESID 160 (E): HA 4.008 4.008 3.892 0.116 RESID 160 (E): C 179.132 179.132 175.798 3.334 RESID 160 (E): CA 59.407 59.407 56.871 2.536 RESID 160 (E): CB 28.991 28.991 29.622 -0.631 RESID 160 (E): H 8.650 8.650 8.372 0.278 RESID 161 (I): N 119.782 119.782 116.200 3.582 RESID 161 (I): HA 4.146 4.146 4.208 -0.062 RESID 161 (I): C 176.176 176.176 173.659 2.517 RESID 161 (I): CA 62.034 62.034 60.286 1.748 RESID 161 (I): CB 37.113 37.113 38.819 -1.706 RESID 161 (I): H 8.448 8.448 7.063 1.385 RESID 162 (F): N 117.594 117.594 126.738 -9.144 RESID 162 (F): C 176.115 176.115 177.338 -1.223 RESID 162 (F): CA 61.009 61.009 60.009 1.000 RESID 162 (F): CB 38.394 38.394 39.011 -0.617 RESID 162 (F): H 8.145 8.145 8.880 -0.735 RESID 163 (K): N 116.083 116.083 119.609 -3.526 RESID 163 (K): C 178.196 178.196 175.577 2.619 RESID 163 (K): CA 58.136 58.136 58.139 -0.003 RESID 163 (K): CB 31.694 31.694 32.567 -0.873 RESID 163 (K): H 8.232 8.232 8.414 -0.182 RESID 164 (S): N 113.680 113.680 111.952 1.728 RESID 164 (S): CA 55.205 55.205 55.554 -0.349 RESID 164 (S): CB 63.265 63.265 64.303 -1.038 RESID 164 (S): H 7.708 7.708 7.684 0.024 RESID 165 (P): HA 4.580 4.580 4.228 0.352 RESID 165 (P): C 177.541 177.541 176.966 0.575 RESID 165 (P): CA 63.950 63.950 63.907 0.043 RESID 165 (P): CB 30.686 30.686 31.627 -0.941 RESID 166 (N): N 116.304 116.304 117.918 -1.614 RESID 166 (N): HA 5.029 5.029 4.489 0.540 RESID 166 (N): C 175.811 175.811 176.790 -0.979 RESID 166 (N): CA 51.962 51.962 55.301 -3.339 RESID 166 (N): CB 37.915 37.915 38.060 -0.145 RESID 166 (N): H 8.216 8.216 8.830 -0.614 RESID 167 (C): N 116.078 116.078 119.484 -3.406 RESID 167 (C): HA 4.011 4.011 4.329 -0.318 RESID 167 (C): C 175.057 175.057 175.962 -0.905 RESID 167 (C): CA 59.816 59.816 60.271 -0.455 RESID 167 (C): CB 27.446 27.446 26.257 1.189 RESID 167 (C): H 7.246 7.246 7.922 -0.676 RESID 168 (L): N 120.082 120.082 119.556 0.526 RESID 168 (L): HA 3.880 3.880 4.257 -0.377 RESID 168 (L): C 178.541 178.541 178.102 0.439 RESID 168 (L): CA 57.734 57.734 56.066 1.668 RESID 168 (L): CB 38.825 38.825 39.742 -0.917 RESID 168 (L): H 8.451 8.451 8.231 0.220 RESID 169 (Q): N 116.700 116.700 120.843 -4.143 RESID 169 (Q): HA 4.064 4.064 4.153 -0.089 RESID 169 (Q): C 177.378 177.378 177.730 -0.352 RESID 169 (Q): CA 57.675 57.675 58.310 -0.635 RESID 169 (Q): CB 27.710 27.710 28.309 -0.599 RESID 169 (Q): H 7.665 7.665 7.835 -0.170 RESID 170 (E): N 116.701 116.701 119.444 -2.743 RESID 170 (E): HA 4.214 4.214 4.131 0.083 RESID 170 (E): C 177.730 177.730 177.553 0.177 RESID 170 (E): CA 56.899 56.899 58.524 -1.625 RESID 170 (E): H 7.405 7.405 7.753 -0.348 RESID 171 (L): N 118.021 118.021 117.060 0.961 RESID 171 (L): HA 4.209 4.209 4.206 0.003 RESID 171 (L): C 177.005 177.005 177.550 -0.545 RESID 171 (L): CA 55.870 55.870 55.386 0.484 RESID 171 (L): CB 43.680 43.680 41.971 1.709 RESID 171 (L): H 7.823 7.823 7.481 0.342 RESID 172 (L): N 117.580 117.580 118.746 -1.166 RESID 172 (L): HA 4.571 4.571 4.299 0.272 RESID 172 (L): C 176.411 176.411 175.975 0.436 RESID 172 (L): CA 53.972 53.972 54.811 -0.839 RESID 172 (L): CB 40.483 40.483 39.213 1.270 RESID 172 (L): H 7.306 7.306 7.280 0.026 RESID 173 (H): N 123.310 123.310 122.296 1.014 RESID 173 (H): C 179.022 179.022 174.127 4.895 RESID 173 (H): CA 56.693 56.693 55.415 1.278 RESID 173 (H): CB 29.371 29.371 32.900 -3.529 RESID 173 (H): H 8.028 8.028 7.999 0.029 N HA C CA CB H RESID 13 (M): -4.862 ----- 0.295 -0.042 1.534 -0.547 RESID 14 (Q): -0.716 -0.275 0.065 -0.209 -0.981 0.265 RESID 15 (E): -3.344 ----- -1.755 -1.627 -0.401 -0.309 RESID 16 (G): 1.129 ----- -1.413 -1.290 ----- -0.390 RESID 17 (L): 0.719 ----- 1.139 -1.801 3.507 -0.083 RESID 18 (S): 8.728 ----- ----- -2.336 1.494 3.029 RESID 19 (P): ----- ----- -3.588 ----- ----- ----- RESID 20 (N): 2.839 ----- ----- ----- ----- -0.537 RESID 25 (A): ----- ----- ----- ----- -0.571 ----- RESID 26 (K): -0.446 ----- ----- -2.987 ----- -0.911 RESID 31 (Y): ----- 0.585 -1.735 1.626 ----- ----- RESID 32 (T): 1.453 -0.303 -4.004 -4.436 -0.571 0.888 RESID 33 (R): 1.872 ----- 0.933 -1.664 0.457 0.965 RESID 34 (Y): -1.934 ----- ----- -2.568 ----- 0.827 RESID 35 (P): ----- ----- -0.313 ----- ----- ----- RESID 36 (S): 0.100 ----- 2.158 2.797 ----- -0.450 RESID 37 (S): -0.634 ----- 0.951 -0.488 5.324 -0.238 RESID 38 (N): -4.953 -0.194 0.400 -0.429 -1.155 0.386 RESID 39 (M): 2.551 0.552 0.882 -0.008 -0.315 0.165 RESID 40 (L): -3.218 -0.259 0.033 -0.034 -1.429 -0.100 RESID 41 (K): -0.633 -0.632 -0.063 -0.155 -1.292 -0.296 RESID 42 (T): -1.485 -0.017 0.145 -0.567 -0.631 -0.477 RESID 43 (Y): 0.345 -0.188 -1.732 2.320 -0.483 0.372 RESID 44 (F): 2.776 -0.102 0.807 0.339 -0.550 -0.061 RESID 45 (S): -4.103 -0.136 -1.356 0.552 -1.692 -0.240 RESID 46 (D): -3.232 0.119 -1.733 -2.278 -0.971 1.367 RESID 47 (V): 1.283 0.485 -2.185 -2.881 0.538 0.187 RESID 48 (K): 8.892 0.503 -0.098 -2.909 -1.521 0.753 RESID 49 (F): 9.968 -0.269 0.865 2.629 2.628 0.989 RESID 50 (N): -4.154 ----- -0.410 -1.073 ----- -1.229 RESID 51 (R): -0.121 ----- ----- 0.861 ----- -1.110 RESID 52 (C): 0.268 -0.073 1.460 -2.352 ----- -0.229 RESID 53 (I): 5.689 -0.202 0.223 0.102 0.388 0.365 RESID 54 (T): ----- ----- -0.610 0.982 ----- ----- RESID 55 (S): -3.646 ----- ----- ----- ----- -0.086 RESID 56 (Q): ----- ----- 2.287 ----- ----- ----- RESID 57 (L): -3.755 1.638 0.253 -2.058 -4.462 0.818 RESID 58 (I): 4.634 0.986 -1.015 -1.312 -5.840 0.284 RESID 59 (K): -0.343 ----- -1.307 -1.449 7.220 -0.243 RESID 60 (W): -1.020 -0.371 -0.657 1.430 3.567 -0.283 RESID 61 (F): 0.371 -0.246 ----- 0.732 ----- -0.693 RESID 62 (S): 5.237 ----- 1.211 -6.177 ----- 0.602 RESID 63 (N): -5.033 ----- -0.784 4.549 ----- -0.154 RESID 64 (F): -8.780 ----- ----- -4.043 ----- -1.212 RESID 65 (R): -2.168 ----- ----- -0.954 ----- -0.631 RESID 66 (E): 2.380 0.486 -4.082 0.181 ----- -0.789 RESID 67 (F): -9.720 ----- -1.491 -0.644 ----- -1.112 RESID 68 (Y): 0.076 ----- -1.606 -0.215 ----- -1.581 RESID 69 (Y): -3.803 -0.074 2.747 -0.501 ----- 0.685 RESID 70 (I): 5.959 0.335 1.406 1.341 -1.013 0.431 RESID 71 (Q): -0.746 0.389 0.034 -0.242 ----- -0.311 RESID 72 (M): -0.265 0.137 -1.152 1.181 ----- 0.064 RESID 73 (E): -2.615 -0.360 -1.122 0.614 ----- -0.546 RESID 74 (K): -0.283 -0.138 0.662 0.552 ----- 0.393 RESID 75 (Y): -1.450 -0.166 0.698 4.610 ----- 0.462 RESID 76 (A): 3.449 0.075 -0.463 0.888 0.253 0.088 RESID 77 (R): -3.471 0.004 0.956 0.676 ----- 0.091 RESID 78 (Q): 1.190 -0.224 -1.024 0.153 -0.462 0.144 RESID 79 (A): -1.948 0.191 -0.159 -0.275 -1.530 -0.204 RESID 80 (I): -0.403 0.246 3.257 0.118 -0.696 -0.309 RESID 81 (N): 4.107 -0.018 -0.560 0.111 -1.144 0.119 RESID 82 (D): 1.655 0.032 -0.194 0.220 -1.563 0.236 RESID 83 (G): 0.394 ----- -0.777 -0.279 ----- -0.162 RESID 84 (V): 2.989 0.083 -0.584 -0.418 -1.595 0.254 RESID 85 (T): 7.430 0.508 1.009 -2.031 1.743 1.097 RESID 86 (S): 1.372 0.588 -0.744 0.064 -0.214 -0.009 RESID 87 (T): -0.323 -0.093 0.110 1.053 -0.585 0.246 RESID 88 (E): -2.520 -0.232 0.449 -0.159 -0.767 0.087 RESID 89 (E): -2.685 -0.045 -1.152 -0.960 -0.645 -0.171 RESID 90 (L): 2.194 0.122 -1.652 -2.078 -1.874 -0.048 RESID 91 (S): 4.459 0.040 0.325 -1.536 0.490 0.486 RESID 92 (I): -0.200 0.273 -0.264 0.351 -4.471 0.176 RESID 93 (T): -4.434 0.394 1.024 -5.351 3.357 -1.425 RESID 94 (R): -11.695 -1.508 -1.159 2.405 -3.860 0.650 RESID 95 (D): -8.126 1.003 0.308 -2.883 0.665 -1.121 RESID 96 (C): -0.334 ----- -1.791 -3.138 0.814 -0.557 RESID 97 (E): 1.542 ----- 0.537 0.504 -0.276 0.904 RESID 98 (L): 0.800 -0.484 -1.119 0.728 -1.912 1.010 RESID 99 (Y): -0.901 ----- -1.261 1.807 1.362 -0.229 RESID 100 (R): 0.430 ----- -0.175 3.487 -0.149 0.031 RESID 101 (A): -3.334 -0.003 2.357 -0.092 -0.910 0.045 RESID 102 (L): -2.276 0.069 -1.148 -0.023 0.451 -0.161 RESID 103 (N): -0.797 ----- -0.462 1.018 -0.501 0.987 RESID 104 (M): -2.451 ----- ----- 0.246 0.007 0.226 RESID 105 (H): -0.292 -0.814 0.177 0.889 ----- -1.369 RESID 106 (Y): -3.668 ----- -2.145 -1.736 -1.688 -1.143 RESID 107 (N): 6.754 -0.964 2.595 -2.078 -2.591 -0.101 RESID 108 (K): 3.390 -0.427 1.104 3.011 -1.072 -0.937 RESID 109 (A): -2.949 -0.143 0.133 -0.067 -0.777 0.193 RESID 110 (N): -1.997 -0.155 -0.033 -0.448 -0.023 0.293 RESID 111 (D): -6.000 -0.133 -1.868 -2.606 -2.616 0.376 RESID 112 (F): -0.743 0.189 -1.094 -1.415 ----- -0.547 RESID 113 (E): 1.796 0.184 -1.812 -2.799 ----- -0.900 RESID 114 (V): 15.789 -0.251 ----- -1.081 3.099 0.395 RESID 115 (P): ----- -0.087 -0.868 -0.678 -1.785 ----- RESID 116 (E): 4.855 ----- 0.330 -1.271 -0.746 -0.067 RESID 117 (R): -0.556 ----- -0.724 -1.346 -1.031 0.139 RESID 118 (F): -4.351 -0.123 0.187 0.267 -1.794 -0.347 RESID 119 (L): -0.218 -0.233 -0.355 2.876 -0.757 -0.441 RESID 120 (E): -2.715 ----- 0.825 -0.020 -0.346 -0.691 RESID 121 (V): 0.617 0.210 1.560 0.178 -0.630 0.452 RESID 122 (A): 7.050 0.565 -1.083 -0.419 -1.401 1.148 RESID 123 (Q): 2.059 ----- -0.422 2.390 ----- 0.431 RESID 124 (I): -0.768 -0.011 0.325 1.090 ----- 0.146 RESID 125 (T): -2.175 ----- -0.987 0.704 ----- 0.191 RESID 126 (L): 3.396 -0.288 0.569 1.326 -0.449 0.687 RESID 127 (R): -1.288 -0.229 -0.529 1.424 -1.398 -0.071 RESID 128 (E): -2.645 -0.037 2.282 0.361 ----- 0.417 RESID 129 (F): -0.353 -0.239 -0.523 1.061 ----- 0.135 RESID 130 (F): -0.704 -0.161 -1.201 0.630 ----- 0.130 RESID 131 (N): -1.712 0.091 0.644 -1.421 ----- 0.529 RESID 132 (A): -2.171 -0.135 -1.205 -0.007 -0.251 -0.181 RESID 133 (I): -0.286 -0.405 2.610 0.768 0.413 0.263 RESID 134 (I): 2.543 0.110 0.462 0.580 -2.199 0.800 RESID 135 (A): -1.567 0.194 -0.886 -2.402 -0.662 -1.029 RESID 136 (G): 4.690 ----- 2.339 0.735 ----- 0.235 RESID 137 (K): -2.624 0.279 1.875 0.697 0.765 0.256 RESID 138 (D): -6.236 -1.396 -0.905 -1.239 -3.754 0.885 RESID 139 (V): -4.107 0.283 0.333 0.400 -0.777 -0.994 RESID 140 (D): 2.822 ----- -1.077 -1.456 1.375 -0.103 RESID 141 (P): ----- 0.183 0.259 -0.193 -0.551 ----- RESID 142 (S): -0.962 0.277 -0.150 -2.403 -0.020 0.451 RESID 143 (W): 2.878 -0.176 0.367 1.834 -1.534 -0.092 RESID 144 (K): -1.456 -0.314 -0.960 -0.392 -2.349 -0.082 RESID 145 (K): -3.043 -0.607 0.280 0.075 -1.917 -0.221 RESID 146 (A): -3.386 -0.089 0.295 -0.803 -0.436 -0.644 RESID 147 (I): -0.477 0.228 0.919 -1.208 -0.993 -0.954 RESID 148 (Y): 3.215 0.343 0.002 -2.198 -1.927 0.145 RESID 149 (K): -5.579 ----- -0.595 -0.708 -1.022 -0.564 RESID 150 (V): -0.134 0.024 1.392 -0.556 -2.191 -0.695 RESID 151 (I): 4.521 ----- 3.570 -0.610 -4.069 0.267 RESID 152 (C): -3.118 -0.287 -1.494 -0.422 8.304 0.769 RESID 153 (K): -0.442 ----- -0.405 -2.485 -0.874 -0.941 RESID 154 (L): 1.067 0.380 -0.264 -1.406 -1.086 0.492 RESID 155 (D): 2.736 ----- 0.744 1.354 -2.356 -0.103 RESID 156 (S): -1.945 0.376 -0.809 -2.932 1.021 0.181 RESID 157 (E): 2.128 -0.427 1.913 1.077 -1.762 0.813 RESID 158 (V): 12.252 -1.077 2.241 0.929 -0.020 0.523 RESID 159 (P): ----- 0.076 1.229 1.355 0.762 ----- RESID 160 (E): 1.132 0.116 3.334 2.536 -0.631 0.278 RESID 161 (I): 3.582 -0.062 2.517 1.748 -1.706 1.385 RESID 162 (F): -9.144 ----- -1.223 1.000 -0.617 -0.735 RESID 163 (K): -3.526 ----- 2.619 -0.003 -0.873 -0.182 RESID 164 (S): 1.728 ----- ----- -0.349 -1.038 0.024 RESID 165 (P): ----- 0.352 0.575 0.043 -0.941 ----- RESID 166 (N): -1.614 0.540 -0.979 -3.339 -0.145 -0.614 RESID 167 (C): -3.406 -0.318 -0.905 -0.455 1.189 -0.676 RESID 168 (L): 0.526 -0.377 0.439 1.668 -0.917 0.220 RESID 169 (Q): -4.143 -0.089 -0.352 -0.635 -0.599 -0.170 RESID 170 (E): -2.743 0.083 0.177 -1.625 ----- -0.348 RESID 171 (L): 0.961 0.003 -0.545 0.484 1.709 0.342 RESID 172 (L): -1.166 0.272 0.436 -0.839 1.270 0.026 RESID 173 (H): 1.014 ----- 4.895 1.278 -3.529 0.029 DATA CS_STAT_INFO N RMS: 3.940 ppm Count: 144 Average Difference: 0.207 +/- 3.948 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 104 Average Difference: 0.014 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.420 ppm Count: 141 Average Difference: -0.015 +/- 1.425 ppm DATA CS_STAT_INFO CA RMS: 1.741 ppm Count: 148 Average Difference: 0.254 +/- 1.729 ppm DATA CS_STAT_INFO CB RMS: 2.048 ppm Count: 112 Average Difference: 0.476 +/- 2.001 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 144 Average Difference: 0.000 +/- 0.652 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 124.819 0.348 RESID 12 (A): C 177.566 177.566 176.122 1.444 RESID 12 (A): CA 52.067 52.067 51.173 0.894 RESID 12 (A): CB 18.456 18.456 21.540 -3.084 RESID 12 (A): H 8.311 8.311 7.879 0.432 RESID 13 (M): N 119.278 119.278 121.025 -1.747 RESID 13 (M): C 176.325 176.325 176.233 0.092 RESID 13 (M): CA 54.992 54.992 57.066 -2.074 RESID 13 (M): CB 32.308 32.308 33.346 -1.038 RESID 13 (M): H 8.269 8.269 8.599 -0.330 RESID 14 (Q): N 120.869 120.869 117.645 3.224 RESID 14 (Q): HA 4.399 4.399 4.346 0.053 RESID 14 (Q): C 175.644 175.644 174.058 1.586 RESID 14 (Q): CA 55.139 55.139 55.869 -0.730 RESID 14 (Q): CB 29.051 29.051 29.279 -0.228 RESID 14 (Q): H 8.501 8.501 8.193 0.308 RESID 15 (E): N 122.042 122.042 124.797 -2.755 RESID 15 (E): C 176.242 176.242 175.357 0.885 RESID 15 (E): CA 56.064 56.064 55.562 0.502 RESID 15 (E): CB 29.302 29.302 30.933 -1.631 RESID 15 (E): H 8.547 8.547 8.229 0.318 RESID 16 (G): N 108.821 108.821 111.515 -2.694 RESID 16 (G): C 172.949 172.949 174.198 -1.249 RESID 16 (G): CA 44.227 44.227 44.979 -0.752 RESID 16 (G): H 8.100 8.100 8.250 -0.150 RESID 17 (L): N 120.315 120.315 123.048 -2.733 RESID 17 (L): C 177.334 177.334 177.406 -0.072 RESID 17 (L): CA 53.544 53.544 54.524 -0.980 RESID 17 (L): CB 42.140 42.140 42.849 -0.709 RESID 17 (L): H 8.222 8.222 8.227 -0.005 RESID 18 (S): N 126.547 126.547 116.533 10.014 RESID 18 (S): CA 56.851 56.851 57.081 -0.230 RESID 18 (S): CB 64.636 64.636 63.219 1.417 RESID 18 (S): H 11.627 11.627 8.632 2.995 RESID 19 (P): C 175.118 175.118 178.282 -3.164 RESID 20 (N): N 121.372 121.372 116.611 4.761 RESID 20 (N): H 8.172 8.172 8.792 -0.620 RESID 25 (A): CB 18.020 18.020 18.604 -0.584 RESID 26 (K): N 118.490 118.490 117.646 0.844 RESID 26 (K): CA 56.146 56.146 58.827 -2.681 RESID 26 (K): H 6.794 6.794 7.878 -1.084 RESID 31 (Y): HA 4.398 4.398 3.811 0.587 RESID 31 (Y): C 173.714 173.714 173.203 0.511 RESID 31 (Y): CA 59.757 59.757 58.410 1.347 RESID 32 (T): N 111.928 111.928 114.356 -2.428 RESID 32 (T): HA 4.209 4.209 4.313 -0.104 RESID 32 (T): C 171.061 171.061 172.624 -1.563 RESID 32 (T): CA 56.905 56.905 61.137 -4.232 RESID 32 (T): CB 69.707 69.707 70.931 -1.224 RESID 32 (T): H 8.237 8.237 7.511 0.726 RESID 33 (R): N 124.856 124.856 125.676 -0.820 RESID 33 (R): C 176.451 176.451 175.447 1.004 RESID 33 (R): CA 55.627 55.627 55.402 0.225 RESID 33 (R): CB 29.861 29.861 28.312 1.549 RESID 33 (R): H 9.159 9.159 8.794 0.365 RESID 34 (Y): N 117.908 117.908 125.543 -7.635 RESID 34 (Y): CA 55.320 55.320 58.121 -2.801 RESID 34 (Y): H 8.995 8.995 8.119 0.876 RESID 35 (P): C 177.280 177.280 178.162 -0.882 RESID 36 (S): N 116.410 116.410 112.225 4.185 RESID 36 (S): C 178.938 178.938 176.671 2.267 RESID 36 (S): CA 64.815 64.815 62.043 2.772 RESID 36 (S): H 8.106 8.106 7.976 0.130 RESID 37 (S): N 117.488 117.488 115.687 1.801 RESID 37 (S): C 177.698 177.698 176.870 0.828 RESID 37 (S): CA 61.357 61.357 61.261 0.096 RESID 37 (S): CB 68.118 68.118 62.688 5.430 RESID 37 (S): H 8.169 8.169 8.551 -0.382 RESID 38 (N): N 115.638 115.638 121.228 -5.590 RESID 38 (N): HA 4.259 4.259 4.343 -0.084 RESID 38 (N): C 177.868 177.868 177.219 0.649 RESID 38 (N): CA 55.907 55.907 56.141 -0.234 RESID 38 (N): CB 37.230 37.230 38.369 -1.139 RESID 38 (N): H 8.284 8.284 7.899 0.385 RESID 39 (M): N 121.352 121.352 119.926 1.426 RESID 39 (M): HA 4.170 4.170 3.374 0.796 RESID 39 (M): C 179.068 179.068 177.972 1.096 RESID 39 (M): CA 58.751 58.751 57.777 0.974 RESID 39 (M): CB 31.850 31.850 31.446 0.404 RESID 39 (M): H 7.857 7.857 7.923 -0.066 RESID 40 (L): N 118.936 118.936 120.406 -1.470 RESID 40 (L): HA 4.139 4.139 4.519 -0.380 RESID 40 (L): C 178.700 178.700 178.483 0.217 RESID 40 (L): CA 58.455 58.455 58.980 -0.525 RESID 40 (L): CB 40.304 40.304 41.836 -1.532 RESID 40 (L): H 8.167 8.167 8.121 0.046 RESID 41 (K): N 116.791 116.791 115.709 1.082 RESID 41 (K): HA 3.475 3.475 4.036 -0.561 RESID 41 (K): C 178.793 178.793 178.802 -0.009 RESID 41 (K): CA 59.161 59.161 59.120 0.041 RESID 41 (K): CB 30.992 30.992 31.811 -0.819 RESID 41 (K): H 7.632 7.632 7.965 -0.333 RESID 42 (T): N 112.819 112.819 115.540 -2.721 RESID 42 (T): HA 4.230 4.230 4.282 -0.052 RESID 42 (T): C 176.142 176.142 176.523 -0.381 RESID 42 (T): CA 65.107 65.107 65.819 -0.712 RESID 42 (T): CB 68.306 68.306 69.300 -0.994 RESID 42 (T): H 7.469 7.469 7.940 -0.471 RESID 43 (Y): N 118.565 118.565 119.473 -0.908 RESID 43 (Y): HA 4.204 4.204 4.396 -0.192 RESID 43 (Y): C 174.240 174.240 177.217 -2.977 RESID 43 (Y): CA 60.886 60.886 57.027 3.859 RESID 43 (Y): CB 38.165 38.165 38.182 -0.017 RESID 43 (Y): H 7.978 7.978 7.635 0.343 RESID 44 (F): N 120.980 120.980 118.883 2.097 RESID 44 (F): HA 4.920 4.920 4.827 0.093 RESID 44 (F): C 176.436 176.436 175.809 0.627 RESID 44 (F): CA 56.672 56.672 57.681 -1.009 RESID 44 (F): CB 36.570 36.570 37.121 -0.551 RESID 44 (F): H 7.955 7.955 7.912 0.043 RESID 45 (S): N 113.407 113.407 117.373 -3.966 RESID 45 (S): HA 4.373 4.373 4.591 -0.218 RESID 45 (S): C 174.424 174.424 174.791 -0.367 RESID 45 (S): CA 61.037 61.037 59.361 1.676 RESID 45 (S): CB 62.711 62.711 63.717 -1.006 RESID 45 (S): H 7.932 7.932 8.236 -0.304 RESID 46 (D): N 118.099 118.099 119.684 -1.585 RESID 46 (D): HA 4.572 4.572 4.612 -0.040 RESID 46 (D): C 174.866 174.866 175.420 -0.554 RESID 46 (D): CA 53.602 53.602 53.937 -0.334 RESID 46 (D): CB 38.992 38.992 40.786 -1.794 RESID 46 (D): H 9.889 9.889 8.439 1.450 RESID 47 (V): N 121.496 121.496 120.791 0.705 RESID 47 (V): HA 4.058 4.058 3.981 0.077 RESID 47 (V): C 174.676 174.676 175.456 -0.780 RESID 47 (V): CA 61.006 61.006 61.608 -0.602 RESID 47 (V): CB 32.110 32.110 32.487 -0.377 RESID 47 (V): H 7.781 7.781 7.479 0.302 RESID 48 (K): N 126.100 126.100 126.026 0.074 RESID 48 (K): HA 4.402 4.402 4.031 0.371 RESID 48 (K): C 175.564 175.564 176.322 -0.758 RESID 48 (K): CA 54.874 54.874 57.356 -2.482 RESID 48 (K): CB 30.189 30.189 32.525 -2.336 RESID 48 (K): H 8.245 8.245 8.362 -0.117 RESID 49 (F): N 125.341 125.341 115.694 9.647 RESID 49 (F): HA 3.813 3.813 4.201 -0.388 RESID 49 (F): C 175.708 175.708 174.942 0.766 RESID 49 (F): CA 60.861 60.861 57.200 3.661 RESID 49 (F): CB 38.616 38.616 35.946 2.670 RESID 49 (F): H 8.626 8.626 7.923 0.703 RESID 50 (N): N 115.408 115.408 118.221 -2.813 RESID 50 (N): C 176.072 176.072 176.204 -0.132 RESID 50 (N): CA 51.730 51.730 52.627 -0.897 RESID 50 (N): H 7.030 7.030 7.994 -0.964 RESID 51 (R): N 122.706 122.706 119.366 3.340 RESID 51 (R): CA 59.534 59.534 60.091 -0.557 RESID 51 (R): H 7.790 7.790 8.783 -0.993 RESID 52 (C): N 117.340 117.340 116.584 0.756 RESID 52 (C): HA 4.108 4.108 4.098 0.010 RESID 52 (C): C 178.200 178.200 176.730 1.470 RESID 52 (C): CA 61.143 61.143 62.782 -1.639 RESID 52 (C): H 7.681 7.681 8.119 -0.438 RESID 53 (I): N 122.321 122.321 120.589 1.732 RESID 53 (I): HA 3.588 3.588 3.573 0.015 RESID 53 (I): C 177.492 177.492 176.809 0.683 RESID 53 (I): CA 64.109 64.109 64.434 -0.325 RESID 53 (I): CB 37.603 37.603 38.063 -0.460 RESID 53 (I): H 8.035 8.035 7.834 0.201 RESID 54 (T): C 175.903 175.903 176.680 -0.777 RESID 54 (T): CA 67.308 67.308 67.374 -0.066 RESID 55 (S): N 113.819 113.819 118.229 -4.410 RESID 55 (S): H 7.844 7.844 8.051 -0.207 RESID 56 (Q): C 179.792 179.792 177.582 2.210 RESID 57 (L): N 116.701 116.701 120.170 -3.469 RESID 57 (L): HA 4.519 4.519 3.222 1.297 RESID 57 (L): C 178.775 178.775 178.579 0.196 RESID 57 (L): CA 55.232 55.232 57.211 -1.979 RESID 57 (L): CB 37.131 37.131 41.739 -4.609 RESID 57 (L): H 8.267 8.267 7.619 0.648 RESID 58 (I): N 122.522 122.522 117.862 4.660 RESID 58 (I): HA 4.640 4.640 3.663 0.977 RESID 58 (I): C 177.380 177.380 178.057 -0.677 RESID 58 (I): CA 62.163 62.163 62.981 -0.818 RESID 58 (I): CB 30.657 30.657 36.581 -5.924 RESID 58 (I): H 8.111 8.111 7.940 0.171 RESID 59 (K): N 121.002 121.002 121.386 -0.384 RESID 59 (K): C 177.600 177.600 178.992 -1.392 RESID 59 (K): CA 57.570 57.570 59.195 -1.625 RESID 59 (K): CB 39.101 39.101 31.855 7.246 RESID 59 (K): H 7.432 7.432 7.773 -0.341 RESID 60 (W): N 118.679 118.679 120.391 -1.712 RESID 60 (W): HA 3.739 3.739 4.852 -1.113 RESID 60 (W): C 178.246 178.246 179.509 -1.263 RESID 60 (W): CA 59.818 59.818 58.426 1.392 RESID 60 (W): CB 31.851 31.851 28.397 3.454 RESID 60 (W): H 7.565 7.565 7.775 -0.210 RESID 61 (F): N 118.005 118.005 117.082 0.923 RESID 61 (F): HA 3.882 3.882 3.918 -0.036 RESID 61 (F): CA 60.054 60.054 58.891 1.163 RESID 61 (F): H 7.819 7.819 8.380 -0.561 RESID 62 (S): N 121.144 121.144 115.878 5.266 RESID 62 (S): C 177.840 177.840 176.148 1.692 RESID 62 (S): CA 55.892 55.892 61.446 -5.554 RESID 62 (S): H 8.878 8.878 8.306 0.572 RESID 63 (N): N 115.303 115.303 120.562 -5.259 RESID 63 (N): C 177.222 177.222 177.757 -0.535 RESID 63 (N): CA 60.467 60.467 56.001 4.466 RESID 63 (N): H 8.001 8.001 8.352 -0.351 RESID 64 (F): N 112.571 112.571 123.232 -10.661 RESID 64 (F): CA 56.453 56.453 61.317 -4.864 RESID 64 (F): H 7.082 7.082 8.633 -1.551 RESID 65 (R): N 116.695 116.695 119.193 -2.498 RESID 65 (R): CA 59.590 59.590 60.326 -0.736 RESID 65 (R): H 8.091 8.091 8.359 -0.268 RESID 66 (E): N 121.653 121.653 119.374 2.279 RESID 66 (E): HA 4.739 4.739 4.251 0.488 RESID 66 (E): C 174.621 174.621 178.926 -4.305 RESID 66 (E): CA 59.583 59.583 59.429 0.154 RESID 66 (E): H 7.597 7.597 8.256 -0.659 RESID 67 (F): N 111.578 111.578 120.997 -9.419 RESID 67 (F): C 176.164 176.164 176.867 -0.703 RESID 67 (F): CA 61.156 61.156 60.951 0.205 RESID 67 (F): H 7.067 7.067 8.158 -1.091 RESID 68 (Y): N 119.370 119.370 120.619 -1.249 RESID 68 (Y): C 176.844 176.844 177.500 -0.656 RESID 68 (Y): CA 61.758 61.758 60.913 0.845 RESID 68 (Y): H 7.442 7.442 8.425 -0.983 RESID 69 (Y): N 116.047 116.047 119.347 -3.300 RESID 69 (Y): HA 4.086 4.086 3.991 0.095 RESID 69 (Y): C 180.328 180.328 177.570 2.758 RESID 69 (Y): CA 61.528 61.528 62.434 -0.906 RESID 69 (Y): H 9.127 9.127 8.322 0.805 RESID 70 (I): N 124.738 124.738 118.428 6.310 RESID 70 (I): HA 3.828 3.828 3.663 0.165 RESID 70 (I): C 179.585 179.585 178.232 1.353 RESID 70 (I): CA 65.787 65.787 63.938 1.849 RESID 70 (I): CB 36.435 36.435 37.687 -1.252 RESID 70 (I): H 8.631 8.631 8.206 0.425 RESID 71 (Q): N 117.940 117.940 119.497 -1.557 RESID 71 (Q): HA 3.826 3.826 3.743 0.083 RESID 71 (Q): C 178.192 178.192 177.627 0.565 RESID 71 (Q): CA 57.779 57.779 58.079 -0.300 RESID 71 (Q): H 7.738 7.738 7.875 -0.137 RESID 72 (M): N 117.353 117.353 119.834 -2.481 RESID 72 (M): HA 4.112 4.112 3.598 0.514 RESID 72 (M): C 177.203 177.203 177.423 -0.220 RESID 72 (M): CA 57.272 57.272 58.087 -0.815 RESID 72 (M): H 7.844 7.844 7.650 0.194 RESID 73 (E): N 117.858 117.858 118.344 -0.486 RESID 73 (E): HA 3.572 3.572 3.816 -0.244 RESID 73 (E): C 177.344 177.344 178.283 -0.939 RESID 73 (E): CA 60.324 60.324 59.396 0.928 RESID 73 (E): H 7.503 7.503 7.818 -0.315 RESID 74 (K): N 118.716 118.716 120.448 -1.732 RESID 74 (K): HA 3.867 3.867 4.011 -0.144 RESID 74 (K): C 180.077 180.077 179.295 0.782 RESID 74 (K): CA 59.754 59.754 58.799 0.955 RESID 74 (K): H 7.912 7.912 7.483 0.429 RESID 75 (Y): N 117.309 117.309 118.449 -1.140 RESID 75 (Y): HA 4.085 4.085 4.208 -0.123 RESID 75 (Y): C 178.874 178.874 178.404 0.470 RESID 75 (Y): CA 63.306 63.306 58.806 4.500 RESID 75 (Y): H 8.421 8.421 7.825 0.596 RESID 76 (A): N 125.392 125.392 120.839 4.553 RESID 76 (A): HA 4.221 4.221 4.070 0.151 RESID 76 (A): C 178.850 178.850 179.908 -1.058 RESID 76 (A): CA 56.280 56.280 55.288 0.991 RESID 76 (A): CB 18.687 18.687 18.352 0.335 RESID 76 (A): H 8.553 8.553 8.210 0.343 RESID 77 (R): N 115.067 115.067 118.450 -3.383 RESID 77 (R): HA 3.935 3.935 4.078 -0.143 RESID 77 (R): C 179.341 179.341 178.314 1.027 RESID 77 (R): CA 60.499 60.499 59.329 1.170 RESID 77 (R): H 8.471 8.471 8.419 0.052 RESID 78 (Q): N 120.107 120.107 119.883 0.224 RESID 78 (Q): HA 3.921 3.921 4.115 -0.194 RESID 78 (Q): C 177.289 177.289 178.071 -0.782 RESID 78 (Q): CA 58.619 58.619 58.945 -0.326 RESID 78 (Q): CB 27.752 27.752 28.661 -0.909 RESID 78 (Q): H 8.142 8.142 8.192 -0.050 RESID 79 (A): N 120.809 120.809 122.751 -1.942 RESID 79 (A): HA 4.308 4.308 4.039 0.269 RESID 79 (A): C 179.924 179.924 180.164 -0.240 RESID 79 (A): CA 54.970 54.970 55.226 -0.256 RESID 79 (A): CB 17.064 17.064 18.385 -1.321 RESID 79 (A): H 7.811 7.811 7.934 -0.123 RESID 80 (I): N 118.524 118.524 119.514 -0.990 RESID 80 (I): HA 3.894 3.894 3.763 0.131 RESID 80 (I): C 181.268 181.268 178.243 3.025 RESID 80 (I): CA 64.841 64.841 63.495 1.346 RESID 80 (I): CB 37.125 37.125 36.466 0.659 RESID 80 (I): H 7.837 7.837 8.185 -0.348 RESID 81 (N): N 121.233 121.233 117.405 3.828 RESID 81 (N): HA 4.398 4.398 4.501 -0.103 RESID 81 (N): C 176.546 176.546 177.198 -0.652 RESID 81 (N): CA 55.892 55.892 55.629 0.263 RESID 81 (N): CB 37.603 37.603 38.735 -1.132 RESID 81 (N): H 8.262 8.262 8.057 0.205 RESID 82 (D): N 119.240 119.240 117.293 1.947 RESID 82 (D): HA 4.666 4.666 4.593 0.073 RESID 82 (D): C 176.767 176.767 177.328 -0.561 RESID 82 (D): CA 54.771 54.771 54.825 -0.054 RESID 82 (D): CB 40.121 40.121 42.222 -2.101 RESID 82 (D): H 8.316 8.316 8.113 0.203 RESID 83 (G): N 106.913 106.913 107.497 -0.584 RESID 83 (G): C 174.601 174.601 176.156 -1.555 RESID 83 (G): CA 45.214 45.214 45.114 0.100 RESID 83 (G): H 7.810 7.810 7.993 -0.183 RESID 84 (V): N 122.981 122.981 122.247 0.734 RESID 84 (V): HA 3.850 3.850 3.693 0.157 RESID 84 (V): C 177.265 177.265 176.592 0.673 RESID 84 (V): CA 64.270 64.270 65.775 -1.505 RESID 84 (V): CB 30.471 30.471 31.899 -1.428 RESID 84 (V): H 8.157 8.157 7.939 0.218 RESID 85 (T): N 115.232 115.232 107.357 7.875 RESID 85 (T): HA 4.716 4.716 4.110 0.606 RESID 85 (T): C 174.489 174.489 173.489 1.000 RESID 85 (T): CA 61.618 61.618 63.897 -2.279 RESID 85 (T): CB 70.081 70.081 68.600 1.481 RESID 85 (T): H 8.890 8.890 7.814 1.076 RESID 86 (S): N 117.009 117.009 116.025 0.984 RESID 86 (S): HA 5.046 5.046 4.323 0.723 RESID 86 (S): C 174.473 174.473 175.093 -0.620 RESID 86 (S): CA 55.922 55.922 56.965 -1.044 RESID 86 (S): CB 64.385 64.385 65.062 -0.677 RESID 86 (S): H 7.704 7.704 7.569 0.135 RESID 87 (T): N 118.634 118.634 118.443 0.191 RESID 87 (T): HA 4.065 4.065 3.929 0.136 RESID 87 (T): C 176.047 176.047 175.486 0.561 RESID 87 (T): CA 64.983 64.983 64.836 0.147 RESID 87 (T): CB 68.045 68.045 68.505 -0.460 RESID 87 (T): H 8.711 8.711 8.251 0.460 RESID 88 (E): N 117.889 117.889 120.211 -2.322 RESID 88 (E): HA 3.881 3.881 4.117 -0.236 RESID 88 (E): C 177.146 177.146 177.339 -0.193 RESID 88 (E): CA 57.814 57.814 57.989 -0.175 RESID 88 (E): CB 28.050 28.050 28.561 -0.511 RESID 88 (E): H 8.152 8.152 8.611 -0.459 RESID 89 (E): N 115.617 115.617 119.643 -4.026 RESID 89 (E): HA 4.149 4.149 4.174 -0.025 RESID 89 (E): C 176.192 176.192 177.825 -1.633 RESID 89 (E): CA 56.133 56.133 58.398 -2.265 RESID 89 (E): CB 29.415 29.415 30.172 -0.757 RESID 89 (E): H 7.311 7.311 7.695 -0.384 RESID 90 (L): N 120.870 120.870 117.888 2.982 RESID 90 (L): HA 4.439 4.439 4.493 -0.054 RESID 90 (L): C 175.267 175.267 178.044 -2.777 RESID 90 (L): CA 53.504 53.504 55.886 -2.382 RESID 90 (L): CB 40.479 40.479 41.666 -1.187 RESID 90 (L): H 7.311 7.311 7.338 -0.027 RESID 91 (S): N 118.376 118.376 116.838 1.538 RESID 91 (S): HA 4.747 4.747 4.539 0.208 RESID 91 (S): C 173.332 173.332 173.146 0.186 RESID 91 (S): CA 56.314 56.314 57.791 -1.477 RESID 91 (S): CB 64.615 64.615 61.507 3.108 RESID 91 (S): H 8.221 8.221 8.200 0.021 RESID 92 (I): N 122.247 122.247 122.464 -0.217 RESID 92 (I): HA 4.537 4.537 4.438 0.099 RESID 92 (I): C 174.059 174.059 175.470 -1.411 RESID 92 (I): CA 59.881 59.881 59.034 0.847 RESID 92 (I): CB 37.820 37.820 41.352 -3.532 RESID 92 (I): H 8.570 8.570 7.664 0.906 RESID 93 (T): N 116.069 116.069 119.807 -3.738 RESID 93 (T): HA 4.580 4.580 4.374 0.206 RESID 93 (T): C 175.049 175.049 174.506 0.543 RESID 93 (T): CA 58.988 58.988 64.139 -5.151 RESID 93 (T): CB 71.362 71.362 68.963 2.400 RESID 93 (T): H 7.224 7.224 8.404 -1.180 RESID 94 (R): N 116.595 116.595 128.912 -12.317 RESID 94 (R): HA 3.077 3.077 4.500 -1.423 RESID 94 (R): C 175.076 175.076 175.565 -0.489 RESID 94 (R): CA 57.119 57.119 55.089 2.030 RESID 94 (R): CB 27.838 27.838 30.495 -2.657 RESID 94 (R): H 8.596 8.596 8.411 0.185 RESID 95 (D): N 113.735 113.735 119.517 -5.782 RESID 95 (D): HA 4.765 4.765 2.274 2.491 RESID 95 (D): C 175.876 175.876 176.663 -0.787 RESID 95 (D): CA 53.156 53.156 56.180 -3.024 RESID 95 (D): CB 41.166 41.166 38.626 2.541 RESID 95 (D): H 7.607 7.607 8.145 -0.538 RESID 96 (C): N 116.012 116.012 121.467 -5.455 RESID 96 (C): C 174.361 174.361 176.963 -2.602 RESID 96 (C): CA 56.562 56.562 61.756 -5.194 RESID 96 (C): CB 29.416 29.416 26.414 3.002 RESID 96 (C): H 7.094 7.094 8.030 -0.936 RESID 97 (E): N 123.087 123.087 119.605 3.482 RESID 97 (E): C 178.748 178.748 178.839 -0.091 RESID 97 (E): CA 59.912 59.912 59.299 0.613 RESID 97 (E): CB 29.195 29.195 29.378 -0.183 RESID 97 (E): H 9.003 9.003 8.543 0.460 RESID 98 (L): N 120.942 120.942 120.516 0.426 RESID 98 (L): HA 3.614 3.614 4.062 -0.448 RESID 98 (L): C 177.796 177.796 178.982 -1.186 RESID 98 (L): CA 58.090 58.090 57.852 0.238 RESID 98 (L): CB 39.778 39.778 41.768 -1.990 RESID 98 (L): H 8.656 8.656 7.810 0.846 RESID 99 (Y): N 118.313 118.313 117.761 0.552 RESID 99 (Y): C 177.077 177.077 178.532 -1.455 RESID 99 (Y): CA 62.622 62.622 60.265 2.357 RESID 99 (Y): CB 38.742 38.742 37.354 1.388 RESID 99 (Y): H 7.522 7.522 8.384 -0.862 RESID 100 (R): N 118.101 118.101 119.042 -0.941 RESID 100 (R): C 178.616 178.616 178.827 -0.211 RESID 100 (R): CA 59.915 59.915 59.501 0.414 RESID 100 (R): CB 29.100 29.100 29.952 -0.852 RESID 100 (R): H 8.243 8.243 8.226 0.017 RESID 101 (A): N 120.972 120.972 123.225 -2.253 RESID 101 (A): HA 4.145 4.145 4.348 -0.203 RESID 101 (A): C 181.359 181.359 179.337 2.022 RESID 101 (A): CA 55.057 55.057 54.992 0.065 RESID 101 (A): CB 17.543 17.543 18.763 -1.220 RESID 101 (A): H 8.352 8.352 8.039 0.313 RESID 102 (L): N 115.683 115.683 118.413 -2.730 RESID 102 (L): HA 4.333 4.333 4.281 0.052 RESID 102 (L): C 178.583 178.583 179.757 -1.174 RESID 102 (L): CA 57.634 57.634 58.156 -0.522 RESID 102 (L): CB 41.716 41.716 41.437 0.279 RESID 102 (L): H 7.960 7.960 8.357 -0.397 RESID 103 (N): N 118.957 118.957 118.429 0.528 RESID 103 (N): C 177.470 177.470 177.556 -0.086 RESID 103 (N): CA 56.974 56.974 56.337 0.637 RESID 103 (N): CB 38.140 38.140 38.519 -0.379 RESID 103 (N): H 9.301 9.301 8.354 0.947 RESID 104 (M): N 113.763 113.763 119.719 -5.956 RESID 104 (M): CA 57.362 57.362 59.048 -1.686 RESID 104 (M): CB 31.895 31.895 33.027 -1.132 RESID 104 (M): H 8.332 8.332 8.095 0.237 RESID 105 (H): N 116.024 116.024 116.990 -0.966 RESID 105 (H): HA 3.764 3.764 4.494 -0.730 RESID 105 (H): C 176.939 176.939 177.214 -0.275 RESID 105 (H): CA 59.069 59.069 59.511 -0.442 RESID 105 (H): H 7.156 7.156 8.529 -1.373 RESID 106 (Y): N 113.161 113.161 116.685 -3.524 RESID 106 (Y): C 173.767 173.767 176.524 -2.757 RESID 106 (Y): CA 58.488 58.488 61.160 -2.672 RESID 106 (Y): CB 38.225 38.225 39.597 -1.372 RESID 106 (Y): H 7.204 7.204 8.417 -1.213 RESID 107 (N): N 118.875 118.875 114.630 4.245 RESID 107 (N): HA 3.922 3.922 4.772 -0.850 RESID 107 (N): C 175.815 175.815 176.806 -0.991 RESID 107 (N): CA 51.233 51.233 53.742 -2.509 RESID 107 (N): CB 38.142 38.142 40.326 -2.184 RESID 107 (N): H 8.127 8.127 8.089 0.038 RESID 108 (K): N 122.850 122.850 117.473 5.377 RESID 108 (K): HA 3.954 3.954 4.075 -0.121 RESID 108 (K): C 177.586 177.586 176.115 1.471 RESID 108 (K): CA 59.749 59.749 59.233 0.516 RESID 108 (K): CB 31.498 31.498 30.944 0.554 RESID 108 (K): H 7.772 7.772 8.868 -1.096 RESID 109 (A): N 118.054 118.054 121.897 -3.843 RESID 109 (A): HA 4.137 4.137 4.592 -0.455 RESID 109 (A): C 177.889 177.889 176.304 1.585 RESID 109 (A): CA 52.299 52.299 50.828 1.470 RESID 109 (A): CB 17.787 17.787 18.512 -0.726 RESID 109 (A): H 8.307 8.307 7.844 0.463 RESID 110 (N): N 115.542 115.542 115.541 0.001 RESID 110 (N): HA 4.480 4.480 4.341 0.139 RESID 110 (N): C 174.277 174.277 175.201 -0.924 RESID 110 (N): CA 53.504 53.504 53.983 -0.479 RESID 110 (N): CB 37.283 37.283 35.880 1.403 RESID 110 (N): H 8.353 8.353 8.236 0.117 RESID 111 (D): N 114.692 114.692 118.566 -3.874 RESID 111 (D): HA 4.485 4.485 4.358 0.127 RESID 111 (D): C 174.868 174.868 176.450 -1.582 RESID 111 (D): CA 53.227 53.227 56.643 -3.416 RESID 111 (D): CB 39.228 39.228 41.229 -2.001 RESID 111 (D): H 8.297 8.297 8.521 -0.224 RESID 112 (F): N 120.927 120.927 118.344 2.583 RESID 112 (F): HA 4.752 4.752 4.578 0.174 RESID 112 (F): C 174.633 174.633 175.371 -0.738 RESID 112 (F): CA 56.346 56.346 56.961 -0.615 RESID 112 (F): H 7.784 7.784 7.854 -0.070 RESID 113 (E): N 128.111 128.111 123.090 5.021 RESID 113 (E): HA 4.011 4.011 4.004 0.007 RESID 113 (E): C 173.502 173.502 175.702 -2.200 RESID 113 (E): CA 55.100 55.100 56.188 -1.088 RESID 113 (E): H 7.752 7.752 7.949 -0.197 RESID 114 (V): N 129.326 129.326 114.330 14.996 RESID 114 (V): HA 3.241 3.241 3.215 0.026 RESID 114 (V): CA 60.838 60.838 61.242 -0.404 RESID 114 (V): CB 32.609 32.609 29.869 2.740 RESID 114 (V): H 8.008 8.008 6.872 1.136 RESID 115 (P): HA 4.429 4.429 4.517 -0.088 RESID 115 (P): C 177.421 177.421 177.563 -0.142 RESID 115 (P): CA 61.882 61.882 62.052 -0.170 RESID 115 (P): CB 30.974 30.974 32.713 -1.739 RESID 116 (E): N 123.936 123.936 120.696 3.240 RESID 116 (E): C 179.034 179.034 178.823 0.211 RESID 116 (E): CA 58.913 58.913 60.239 -1.326 RESID 116 (E): CB 28.378 28.378 29.273 -0.895 RESID 116 (E): H 8.757 8.757 8.761 -0.004 RESID 117 (R): N 116.943 116.943 117.459 -0.516 RESID 117 (R): C 177.570 177.570 178.710 -1.140 RESID 117 (R): CA 57.033 57.033 59.047 -2.014 RESID 117 (R): CB 28.172 28.172 29.477 -1.305 RESID 117 (R): H 8.733 8.733 8.401 0.332 RESID 118 (F): N 117.528 117.528 120.942 -3.414 RESID 118 (F): HA 4.137 4.137 4.575 -0.438 RESID 118 (F): C 176.992 176.992 177.327 -0.335 RESID 118 (F): CA 61.627 61.627 61.395 0.232 RESID 118 (F): CB 37.386 37.386 39.165 -1.779 RESID 118 (F): H 7.606 7.606 7.657 -0.051 RESID 119 (L): N 118.483 118.483 117.953 0.530 RESID 119 (L): HA 3.684 3.684 4.225 -0.541 RESID 119 (L): C 178.802 178.802 179.183 -0.381 RESID 119 (L): CA 59.875 59.875 56.352 3.522 RESID 119 (L): CB 39.453 39.453 40.328 -0.875 RESID 119 (L): H 7.248 7.248 8.173 -0.925 RESID 120 (E): N 117.870 117.870 121.707 -3.837 RESID 120 (E): C 179.932 179.932 178.950 0.982 RESID 120 (E): CA 59.150 59.150 59.366 -0.216 RESID 120 (E): CB 28.878 28.878 29.214 -0.336 RESID 120 (E): H 7.423 7.423 8.292 -0.869 RESID 121 (V): N 120.777 120.777 120.289 0.488 RESID 121 (V): HA 3.545 3.545 3.639 -0.094 RESID 121 (V): C 179.302 179.302 177.893 1.409 RESID 121 (V): CA 66.875 66.875 66.556 0.319 RESID 121 (V): CB 30.823 30.823 31.562 -0.739 RESID 121 (V): H 8.313 8.313 8.037 0.276 RESID 122 (A): N 127.029 127.029 121.896 5.133 RESID 122 (A): HA 4.251 4.251 4.043 0.208 RESID 122 (A): C 178.366 178.366 179.477 -1.111 RESID 122 (A): CA 54.748 54.748 55.220 -0.472 RESID 122 (A): CB 16.565 16.565 18.337 -1.772 RESID 122 (A): H 8.896 8.896 8.216 0.680 RESID 123 (Q): N 119.887 119.887 119.602 0.285 RESID 123 (Q): C 177.908 177.908 178.593 -0.685 RESID 123 (Q): CA 60.671 60.671 58.943 1.728 RESID 123 (Q): H 8.349 8.349 7.843 0.506 RESID 124 (I): N 120.632 120.632 119.171 1.461 RESID 124 (I): HA 3.651 3.651 3.777 -0.126 RESID 124 (I): C 178.703 178.703 178.323 0.380 RESID 124 (I): CA 65.945 65.945 65.123 0.822 RESID 124 (I): H 8.204 8.204 8.135 0.069 RESID 125 (T): N 115.084 115.084 115.971 -0.887 RESID 125 (T): C 175.568 175.568 176.773 -1.205 RESID 125 (T): CA 67.872 67.872 66.987 0.885 RESID 125 (T): H 8.399 8.399 8.377 0.022 RESID 126 (L): N 125.011 125.011 122.542 2.469 RESID 126 (L): HA 4.085 4.085 4.191 -0.106 RESID 126 (L): C 178.559 178.559 178.205 0.354 RESID 126 (L): CA 58.843 58.843 57.958 0.885 RESID 126 (L): CB 41.421 41.421 41.788 -0.367 RESID 126 (L): H 8.728 8.728 8.132 0.596 RESID 127 (R): N 117.076 117.076 119.231 -2.155 RESID 127 (R): HA 3.929 3.929 4.115 -0.186 RESID 127 (R): C 177.984 177.984 178.621 -0.637 RESID 127 (R): CA 60.685 60.685 59.697 0.988 RESID 127 (R): CB 28.079 28.079 30.094 -2.015 RESID 127 (R): H 8.213 8.213 8.296 -0.083 RESID 128 (E): N 118.617 118.617 119.884 -1.267 RESID 128 (E): HA 4.147 4.147 4.068 0.079 RESID 128 (E): C 181.150 181.150 178.868 2.282 RESID 128 (E): CA 59.508 59.508 58.915 0.593 RESID 128 (E): H 8.478 8.478 7.959 0.519 RESID 129 (F): N 119.267 119.267 120.045 -0.778 RESID 129 (F): HA 4.104 4.104 3.596 0.508 RESID 129 (F): C 177.170 177.170 177.746 -0.576 RESID 129 (F): CA 63.694 63.694 61.827 1.867 RESID 129 (F): H 8.570 8.570 8.574 -0.004 RESID 130 (F): N 118.739 118.739 119.288 -0.549 RESID 130 (F): HA 3.884 3.884 3.981 -0.097 RESID 130 (F): C 175.860 175.860 176.996 -1.136 RESID 130 (F): CA 62.819 62.819 61.566 1.253 RESID 130 (F): H 8.740 8.740 8.719 0.021 RESID 131 (N): N 116.028 116.028 117.929 -1.901 RESID 131 (N): HA 4.373 4.373 3.859 0.514 RESID 131 (N): C 178.228 178.228 177.589 0.639 RESID 131 (N): CA 55.150 55.150 55.919 -0.769 RESID 131 (N): H 8.864 8.864 8.111 0.753 RESID 132 (A): N 120.922 120.922 122.391 -1.469 RESID 132 (A): HA 4.020 4.020 3.990 0.030 RESID 132 (A): C 178.515 178.515 179.911 -1.396 RESID 132 (A): CA 54.924 54.924 54.929 -0.005 RESID 132 (A): CB 18.441 18.441 18.176 0.265 RESID 132 (A): H 7.745 7.745 7.790 -0.045 RESID 133 (I): N 118.200 118.200 119.282 -1.082 RESID 133 (I): HA 3.235 3.235 3.889 -0.654 RESID 133 (I): C 180.606 180.606 178.089 2.517 RESID 133 (I): CA 65.215 65.215 65.349 -0.134 RESID 133 (I): CB 38.291 38.291 38.204 0.087 RESID 133 (I): H 7.999 7.999 7.837 0.162 RESID 134 (I): N 122.564 122.564 119.814 2.750 RESID 134 (I): HA 3.788 3.788 3.715 0.073 RESID 134 (I): C 177.215 177.215 177.025 0.190 RESID 134 (I): CA 63.584 63.584 63.719 -0.135 RESID 134 (I): CB 35.636 35.636 37.479 -1.843 RESID 134 (I): H 8.670 8.670 8.084 0.586 RESID 135 (A): N 119.989 119.989 121.044 -1.055 RESID 135 (A): HA 4.357 4.357 4.157 0.200 RESID 135 (A): C 177.786 177.786 178.432 -0.646 RESID 135 (A): CA 51.521 51.521 53.246 -1.725 RESID 135 (A): CB 18.839 18.839 19.652 -0.813 RESID 135 (A): H 6.898 6.898 7.698 -0.800 RESID 136 (G): N 107.682 107.682 106.069 1.613 RESID 136 (G): C 176.324 176.324 175.559 0.765 RESID 136 (G): CA 45.469 45.469 44.965 0.504 RESID 136 (G): H 7.913 7.913 7.930 -0.017 RESID 137 (K): N 117.213 117.213 121.708 -4.495 RESID 137 (K): HA 4.004 4.004 4.339 -0.335 RESID 137 (K): C 176.616 176.616 177.031 -0.415 RESID 137 (K): CA 57.499 57.499 57.229 0.270 RESID 137 (K): CB 30.927 30.927 32.057 -1.130 RESID 137 (K): H 8.312 8.312 8.426 -0.114 RESID 138 (D): N 113.545 113.545 119.097 -5.552 RESID 138 (D): HA 3.061 3.061 4.184 -1.123 RESID 138 (D): C 174.698 174.698 177.444 -2.746 RESID 138 (D): CA 53.694 53.694 56.111 -2.417 RESID 138 (D): CB 36.008 36.008 39.569 -3.561 RESID 138 (D): H 8.465 8.465 8.634 -0.169 RESID 139 (V): N 115.191 115.191 114.268 0.923 RESID 139 (V): HA 3.886 3.886 3.700 0.185 RESID 139 (V): C 175.889 175.889 176.388 -0.499 RESID 139 (V): CA 62.793 62.793 63.434 -0.642 RESID 139 (V): CB 30.662 30.662 31.666 -1.004 RESID 139 (V): H 6.610 6.610 7.169 -0.559 RESID 140 (D): N 123.363 123.363 119.763 3.600 RESID 140 (D): C 175.234 175.234 174.541 0.693 RESID 140 (D): CA 50.221 50.221 53.964 -3.743 RESID 140 (D): CB 42.254 42.254 40.458 1.796 RESID 140 (D): H 7.553 7.553 7.699 -0.145 RESID 141 (P): HA 4.682 4.682 4.536 0.146 RESID 141 (P): C 178.678 178.678 178.163 0.515 RESID 141 (P): CA 64.532 64.532 63.156 1.376 RESID 141 (P): CB 31.331 31.331 32.550 -1.219 RESID 142 (S): N 114.421 114.421 115.771 -1.350 RESID 142 (S): HA 4.565 4.565 4.381 0.184 RESID 142 (S): C 176.524 176.524 176.747 -0.223 RESID 142 (S): CA 58.711 58.711 60.120 -1.409 RESID 142 (S): CB 62.783 62.783 62.885 -0.102 RESID 142 (S): H 8.703 8.703 8.509 0.194 RESID 143 (W): N 123.598 123.598 121.633 1.965 RESID 143 (W): HA 4.136 4.136 4.080 0.056 RESID 143 (W): C 177.113 177.113 177.652 -0.539 RESID 143 (W): CA 59.803 59.803 60.836 -1.033 RESID 143 (W): CB 26.364 26.364 28.779 -2.415 RESID 143 (W): H 8.374 8.374 8.388 -0.014 RESID 144 (K): N 119.293 119.293 118.017 1.276 RESID 144 (K): HA 2.719 2.719 3.775 -1.056 RESID 144 (K): C 177.243 177.243 178.493 -1.250 RESID 144 (K): CA 58.851 58.851 59.863 -1.012 RESID 144 (K): CB 29.373 29.373 31.600 -2.227 RESID 144 (K): H 7.196 7.196 8.499 -1.303 RESID 145 (K): N 116.440 116.440 119.135 -2.695 RESID 145 (K): HA 3.490 3.490 4.228 -0.738 RESID 145 (K): C 179.149 179.149 179.152 -0.003 RESID 145 (K): CA 59.271 59.271 59.041 0.230 RESID 145 (K): CB 30.521 30.521 32.181 -1.660 RESID 145 (K): H 7.389 7.389 8.052 -0.663 RESID 146 (A): N 118.582 118.582 123.549 -4.967 RESID 146 (A): HA 3.932 3.932 4.075 -0.143 RESID 146 (A): C 179.968 179.968 179.726 0.242 RESID 146 (A): CA 54.241 54.241 55.134 -0.893 RESID 146 (A): CB 17.689 17.689 18.200 -0.511 RESID 146 (A): H 7.112 7.112 7.967 -0.855 RESID 147 (I): N 118.537 118.537 118.650 -0.113 RESID 147 (I): HA 3.642 3.642 3.604 0.038 RESID 147 (I): C 178.919 178.919 178.353 0.566 RESID 147 (I): CA 64.418 64.418 64.170 0.248 RESID 147 (I): CB 36.519 36.519 36.458 0.061 RESID 147 (I): H 6.734 6.734 8.293 -1.559 RESID 148 (Y): N 121.033 121.033 118.365 2.668 RESID 148 (Y): HA 4.489 4.489 4.116 0.373 RESID 148 (Y): C 178.348 178.348 178.362 -0.014 RESID 148 (Y): CA 57.389 57.389 59.298 -1.909 RESID 148 (Y): CB 35.280 35.280 36.933 -1.653 RESID 148 (Y): H 8.126 8.126 8.100 0.026 RESID 149 (K): N 114.484 114.484 119.976 -5.492 RESID 149 (K): C 178.051 178.051 178.715 -0.664 RESID 149 (K): CA 59.036 59.036 59.407 -0.371 RESID 149 (K): CB 31.575 31.575 32.495 -0.920 RESID 149 (K): H 7.364 7.364 8.061 -0.697 RESID 150 (V): N 117.812 117.812 117.361 0.451 RESID 150 (V): HA 3.770 3.770 3.799 -0.029 RESID 150 (V): C 178.786 178.786 178.221 0.565 RESID 150 (V): CA 65.070 65.070 65.799 -0.729 RESID 150 (V): CB 29.515 29.515 31.075 -1.560 RESID 150 (V): H 7.254 7.254 7.917 -0.663 RESID 151 (I): N 117.884 117.884 116.511 1.373 RESID 151 (I): C 180.539 180.539 177.488 3.051 RESID 151 (I): CA 61.490 61.490 63.961 -2.471 RESID 151 (I): CB 33.994 33.994 37.378 -3.384 RESID 151 (I): H 8.154 8.154 7.995 0.159 RESID 152 (C): N 118.649 118.649 120.708 -2.059 RESID 152 (C): HA 4.153 4.153 4.143 0.010 RESID 152 (C): C 174.888 174.888 176.351 -1.463 RESID 152 (C): CA 61.052 61.052 60.668 0.384 RESID 152 (C): CB 36.364 36.364 28.120 8.243 RESID 152 (C): H 8.711 8.711 8.265 0.446 RESID 153 (K): N 118.498 118.498 119.972 -1.474 RESID 153 (K): C 177.389 177.389 178.270 -0.881 RESID 153 (K): CA 56.243 56.243 58.750 -2.507 RESID 153 (K): CB 31.343 31.343 32.067 -0.724 RESID 153 (K): H 6.782 6.782 7.779 -0.997 RESID 154 (L): N 117.318 117.318 118.601 -1.283 RESID 154 (L): HA 4.576 4.576 4.112 0.464 RESID 154 (L): C 177.161 177.161 177.529 -0.368 RESID 154 (L): CA 53.782 53.782 56.722 -2.940 RESID 154 (L): CB 40.881 40.881 42.430 -1.549 RESID 154 (L): H 7.616 7.616 7.549 0.067 RESID 155 (D): N 121.564 121.564 116.119 5.445 RESID 155 (D): C 177.094 177.094 174.359 2.735 RESID 155 (D): CA 55.732 55.732 53.997 1.735 RESID 155 (D): CB 40.139 40.139 41.951 -1.812 RESID 155 (D): H 7.582 7.582 7.602 -0.020 RESID 156 (S): N 117.352 117.352 120.512 -3.160 RESID 156 (S): HA 4.818 4.818 4.279 0.539 RESID 156 (S): C 173.409 173.409 173.681 -0.272 RESID 156 (S): CA 57.073 57.073 57.969 -0.896 RESID 156 (S): CB 65.150 65.150 62.327 2.823 RESID 156 (S): H 8.846 8.846 8.194 0.652 RESID 157 (E): N 120.688 120.688 122.374 -1.686 RESID 157 (E): HA 4.038 4.038 4.503 -0.465 RESID 157 (E): C 176.332 176.332 174.002 2.330 RESID 157 (E): CA 56.464 56.464 55.227 1.237 RESID 157 (E): CB 29.206 29.206 31.960 -2.754 RESID 157 (E): H 8.356 8.356 7.543 0.813 RESID 158 (V): N 126.906 126.906 114.359 12.547 RESID 158 (V): HA 3.449 3.449 4.724 -1.275 RESID 158 (V): C 176.382 176.382 173.994 2.388 RESID 158 (V): CA 59.584 59.584 58.265 1.319 RESID 158 (V): CB 31.160 31.160 33.369 -2.209 RESID 158 (V): H 8.561 8.561 8.170 0.391 RESID 159 (P): HA 4.403 4.403 4.397 0.006 RESID 159 (P): C 176.757 176.757 175.877 0.880 RESID 159 (P): CA 63.845 63.845 63.217 0.628 RESID 159 (P): CB 32.106 32.106 32.023 0.083 RESID 160 (E): N 122.904 122.904 122.985 -0.081 RESID 160 (E): HA 4.008 4.008 3.941 0.067 RESID 160 (E): C 179.132 179.132 176.624 2.508 RESID 160 (E): CA 59.407 59.407 57.586 1.821 RESID 160 (E): CB 28.991 28.991 29.960 -0.969 RESID 160 (E): H 8.650 8.650 8.475 0.175 RESID 161 (I): N 119.782 119.782 117.758 2.024 RESID 161 (I): HA 4.146 4.146 4.130 0.016 RESID 161 (I): C 176.176 176.176 174.470 1.706 RESID 161 (I): CA 62.034 62.034 60.100 1.933 RESID 161 (I): CB 37.113 37.113 38.606 -1.493 RESID 161 (I): H 8.448 8.448 7.338 1.110 RESID 162 (F): N 117.594 117.594 125.087 -7.493 RESID 162 (F): C 176.115 176.115 177.013 -0.898 RESID 162 (F): CA 61.009 61.009 59.319 1.690 RESID 162 (F): CB 38.394 38.394 39.250 -0.856 RESID 162 (F): H 8.145 8.145 8.607 -0.462 RESID 163 (K): N 116.083 116.083 120.855 -4.772 RESID 163 (K): C 178.196 178.196 175.752 2.444 RESID 163 (K): CA 58.136 58.136 58.545 -0.409 RESID 163 (K): CB 31.694 31.694 32.642 -0.948 RESID 163 (K): H 8.232 8.232 8.068 0.164 RESID 164 (S): N 113.680 113.680 111.240 2.440 RESID 164 (S): CA 55.205 55.205 55.790 -0.585 RESID 164 (S): CB 63.265 63.265 64.130 -0.865 RESID 164 (S): H 7.708 7.708 7.676 0.032 RESID 165 (P): HA 4.580 4.580 4.440 0.140 RESID 165 (P): C 177.541 177.541 177.035 0.506 RESID 165 (P): CA 63.950 63.950 64.114 -0.164 RESID 165 (P): CB 30.686 30.686 31.933 -1.247 RESID 166 (N): N 116.304 116.304 115.279 1.025 RESID 166 (N): HA 5.029 5.029 4.322 0.707 RESID 166 (N): C 175.811 175.811 176.338 -0.527 RESID 166 (N): CA 51.962 51.962 56.039 -4.077 RESID 166 (N): CB 37.915 37.915 36.606 1.309 RESID 166 (N): H 8.216 8.216 8.585 -0.369 RESID 167 (C): N 116.078 116.078 120.274 -4.196 RESID 167 (C): HA 4.011 4.011 4.353 -0.342 RESID 167 (C): C 175.057 175.057 176.341 -1.284 RESID 167 (C): CA 59.816 59.816 61.224 -1.408 RESID 167 (C): CB 27.446 27.446 27.653 -0.207 RESID 167 (C): H 7.246 7.246 7.757 -0.511 RESID 168 (L): N 120.082 120.082 119.121 0.961 RESID 168 (L): HA 3.880 3.880 4.257 -0.377 RESID 168 (L): C 178.541 178.541 178.319 0.222 RESID 168 (L): CA 57.734 57.734 56.313 1.421 RESID 168 (L): CB 38.825 38.825 39.579 -0.754 RESID 168 (L): H 8.451 8.451 7.941 0.510 RESID 169 (Q): N 116.700 116.700 120.698 -3.998 RESID 169 (Q): HA 4.064 4.064 3.990 0.074 RESID 169 (Q): C 177.378 177.378 177.919 -0.541 RESID 169 (Q): CA 57.675 57.675 58.643 -0.968 RESID 169 (Q): CB 27.710 27.710 28.051 -0.341 RESID 169 (Q): H 7.665 7.665 7.688 -0.023 RESID 170 (E): N 116.701 116.701 118.023 -1.322 RESID 170 (E): HA 4.214 4.214 4.276 -0.062 RESID 170 (E): C 177.730 177.730 178.712 -0.982 RESID 170 (E): CA 56.899 56.899 58.230 -1.331 RESID 170 (E): H 7.405 7.405 7.736 -0.331 RESID 171 (L): N 118.021 118.021 118.302 -0.281 RESID 171 (L): HA 4.209 4.209 4.163 0.046 RESID 171 (L): C 177.005 177.005 177.865 -0.860 RESID 171 (L): CA 55.870 55.870 56.983 -1.113 RESID 171 (L): CB 43.680 43.680 42.015 1.665 RESID 171 (L): H 7.823 7.823 7.796 0.027 RESID 172 (L): N 117.580 117.580 115.059 2.521 RESID 172 (L): HA 4.571 4.571 4.642 -0.071 RESID 172 (L): C 176.411 176.411 175.581 0.830 RESID 172 (L): CA 53.972 53.972 54.070 -0.098 RESID 172 (L): CB 40.483 40.483 40.314 0.169 RESID 172 (L): H 7.306 7.306 7.505 -0.199 RESID 173 (H): N 123.310 123.310 120.908 2.402 RESID 173 (H): C 179.022 179.022 174.081 4.941 RESID 173 (H): CA 56.693 56.693 56.300 0.393 RESID 173 (H): CB 29.371 29.371 31.678 -2.308 RESID 173 (H): H 8.028 8.028 7.981 0.047 N HA C CA CB H RESID 13 (M): -1.747 ----- 0.092 -2.074 -1.038 -0.330 RESID 14 (Q): 3.224 0.053 1.586 -0.730 -0.228 0.308 RESID 15 (E): -2.755 ----- 0.885 0.502 -1.631 0.318 RESID 16 (G): -2.694 ----- -1.249 -0.752 ----- -0.150 RESID 17 (L): -2.733 ----- -0.072 -0.980 -0.709 -0.005 RESID 18 (S): 10.014 ----- ----- -0.230 1.417 2.995 RESID 19 (P): ----- ----- -3.164 ----- ----- ----- RESID 20 (N): 4.761 ----- ----- ----- ----- -0.620 RESID 25 (A): ----- ----- ----- ----- -0.584 ----- RESID 26 (K): 0.844 ----- ----- -2.681 ----- -1.084 RESID 31 (Y): ----- 0.587 0.511 1.347 ----- ----- RESID 32 (T): -2.428 -0.104 -1.563 -4.232 -1.224 0.726 RESID 33 (R): -0.820 ----- 1.004 0.225 1.549 0.365 RESID 34 (Y): -7.635 ----- ----- -2.801 ----- 0.876 RESID 35 (P): ----- ----- -0.882 ----- ----- ----- RESID 36 (S): 4.185 ----- 2.267 2.772 ----- 0.130 RESID 37 (S): 1.801 ----- 0.828 0.096 5.430 -0.382 RESID 38 (N): -5.590 -0.084 0.649 -0.234 -1.139 0.385 RESID 39 (M): 1.426 0.796 1.096 0.974 0.404 -0.066 RESID 40 (L): -1.470 -0.380 0.217 -0.525 -1.532 0.046 RESID 41 (K): 1.082 -0.561 -0.009 0.041 -0.819 -0.333 RESID 42 (T): -2.721 -0.052 -0.381 -0.712 -0.994 -0.471 RESID 43 (Y): -0.908 -0.192 -2.977 3.859 -0.017 0.343 RESID 44 (F): 2.097 0.093 0.627 -1.009 -0.551 0.043 RESID 45 (S): -3.966 -0.218 -0.367 1.676 -1.006 -0.304 RESID 46 (D): -1.585 -0.040 -0.554 -0.334 -1.794 1.450 RESID 47 (V): 0.705 0.077 -0.780 -0.602 -0.377 0.302 RESID 48 (K): 0.074 0.371 -0.758 -2.482 -2.336 -0.117 RESID 49 (F): 9.647 -0.388 0.766 3.661 2.670 0.703 RESID 50 (N): -2.813 ----- -0.132 -0.897 ----- -0.964 RESID 51 (R): 3.340 ----- ----- -0.557 ----- -0.993 RESID 52 (C): 0.756 0.010 1.470 -1.639 ----- -0.438 RESID 53 (I): 1.732 0.015 0.683 -0.325 -0.460 0.201 RESID 54 (T): ----- ----- -0.777 -0.066 ----- ----- RESID 55 (S): -4.410 ----- ----- ----- ----- -0.207 RESID 56 (Q): ----- ----- 2.210 ----- ----- ----- RESID 57 (L): -3.469 1.297 0.196 -1.979 -4.609 0.648 RESID 58 (I): 4.660 0.977 -0.677 -0.818 -5.924 0.171 RESID 59 (K): -0.384 ----- -1.392 -1.625 7.246 -0.341 RESID 60 (W): -1.712 -1.113 -1.263 1.392 3.454 -0.210 RESID 61 (F): 0.923 -0.036 ----- 1.163 ----- -0.561 RESID 62 (S): 5.266 ----- 1.692 -5.554 ----- 0.572 RESID 63 (N): -5.259 ----- -0.535 4.466 ----- -0.351 RESID 64 (F): -10.661 ----- ----- -4.864 ----- -1.551 RESID 65 (R): -2.498 ----- ----- -0.736 ----- -0.268 RESID 66 (E): 2.279 0.488 -4.305 0.154 ----- -0.659 RESID 67 (F): -9.419 ----- -0.703 0.205 ----- -1.091 RESID 68 (Y): -1.249 ----- -0.656 0.845 ----- -0.983 RESID 69 (Y): -3.300 0.095 2.758 -0.906 ----- 0.805 RESID 70 (I): 6.310 0.165 1.353 1.849 -1.252 0.425 RESID 71 (Q): -1.557 0.083 0.565 -0.300 ----- -0.137 RESID 72 (M): -2.481 0.514 -0.220 -0.815 ----- 0.194 RESID 73 (E): -0.486 -0.244 -0.939 0.928 ----- -0.315 RESID 74 (K): -1.732 -0.144 0.782 0.955 ----- 0.429 RESID 75 (Y): -1.140 -0.123 0.470 4.500 ----- 0.596 RESID 76 (A): 4.553 0.151 -1.058 0.991 0.335 0.343 RESID 77 (R): -3.383 -0.143 1.027 1.170 ----- 0.052 RESID 78 (Q): 0.224 -0.194 -0.782 -0.326 -0.909 -0.050 RESID 79 (A): -1.942 0.269 -0.240 -0.256 -1.321 -0.123 RESID 80 (I): -0.990 0.131 3.025 1.346 0.659 -0.348 RESID 81 (N): 3.828 -0.103 -0.652 0.263 -1.132 0.205 RESID 82 (D): 1.947 0.073 -0.561 -0.054 -2.101 0.203 RESID 83 (G): -0.584 ----- -1.555 0.100 ----- -0.183 RESID 84 (V): 0.734 0.157 0.673 -1.505 -1.428 0.218 RESID 85 (T): 7.875 0.606 1.000 -2.279 1.481 1.076 RESID 86 (S): 0.984 0.723 -0.620 -1.044 -0.677 0.135 RESID 87 (T): 0.191 0.136 0.561 0.147 -0.460 0.460 RESID 88 (E): -2.322 -0.236 -0.193 -0.175 -0.511 -0.459 RESID 89 (E): -4.026 -0.025 -1.633 -2.265 -0.757 -0.384 RESID 90 (L): 2.982 -0.054 -2.777 -2.382 -1.187 -0.027 RESID 91 (S): 1.538 0.208 0.186 -1.477 3.108 0.021 RESID 92 (I): -0.217 0.099 -1.411 0.847 -3.532 0.906 RESID 93 (T): -3.738 0.206 0.543 -5.151 2.400 -1.180 RESID 94 (R): -12.317 -1.423 -0.489 2.030 -2.657 0.185 RESID 95 (D): -5.782 2.491 -0.787 -3.024 2.541 -0.538 RESID 96 (C): -5.455 ----- -2.602 -5.194 3.002 -0.936 RESID 97 (E): 3.482 ----- -0.091 0.613 -0.183 0.460 RESID 98 (L): 0.426 -0.448 -1.186 0.238 -1.990 0.846 RESID 99 (Y): 0.552 ----- -1.455 2.357 1.388 -0.862 RESID 100 (R): -0.941 ----- -0.211 0.414 -0.852 0.017 RESID 101 (A): -2.253 -0.203 2.022 0.065 -1.220 0.313 RESID 102 (L): -2.730 0.052 -1.174 -0.522 0.279 -0.397 RESID 103 (N): 0.528 ----- -0.086 0.637 -0.379 0.947 RESID 104 (M): -5.956 ----- ----- -1.686 -1.132 0.237 RESID 105 (H): -0.966 -0.730 -0.275 -0.442 ----- -1.373 RESID 106 (Y): -3.524 ----- -2.757 -2.672 -1.372 -1.213 RESID 107 (N): 4.245 -0.850 -0.991 -2.509 -2.184 0.038 RESID 108 (K): 5.377 -0.121 1.471 0.516 0.554 -1.096 RESID 109 (A): -3.843 -0.455 1.585 1.470 -0.726 0.463 RESID 110 (N): 0.001 0.139 -0.924 -0.479 1.403 0.117 RESID 111 (D): -3.874 0.127 -1.582 -3.416 -2.001 -0.224 RESID 112 (F): 2.583 0.174 -0.738 -0.615 ----- -0.070 RESID 113 (E): 5.021 0.007 -2.200 -1.088 ----- -0.197 RESID 114 (V): 14.996 0.026 ----- -0.404 2.740 1.136 RESID 115 (P): ----- -0.088 -0.142 -0.170 -1.739 ----- RESID 116 (E): 3.240 ----- 0.211 -1.326 -0.895 -0.004 RESID 117 (R): -0.516 ----- -1.140 -2.014 -1.305 0.332 RESID 118 (F): -3.414 -0.438 -0.335 0.232 -1.779 -0.051 RESID 119 (L): 0.530 -0.541 -0.381 3.522 -0.875 -0.925 RESID 120 (E): -3.837 ----- 0.982 -0.216 -0.336 -0.869 RESID 121 (V): 0.488 -0.094 1.409 0.319 -0.739 0.276 RESID 122 (A): 5.133 0.208 -1.111 -0.472 -1.772 0.680 RESID 123 (Q): 0.285 ----- -0.685 1.728 ----- 0.506 RESID 124 (I): 1.461 -0.126 0.380 0.822 ----- 0.069 RESID 125 (T): -0.887 ----- -1.205 0.885 ----- 0.022 RESID 126 (L): 2.469 -0.106 0.354 0.885 -0.367 0.596 RESID 127 (R): -2.155 -0.186 -0.637 0.988 -2.015 -0.083 RESID 128 (E): -1.267 0.079 2.282 0.593 ----- 0.519 RESID 129 (F): -0.778 0.508 -0.576 1.867 ----- -0.004 RESID 130 (F): -0.549 -0.097 -1.136 1.253 ----- 0.021 RESID 131 (N): -1.901 0.514 0.639 -0.769 ----- 0.753 RESID 132 (A): -1.469 0.030 -1.396 -0.005 0.265 -0.045 RESID 133 (I): -1.082 -0.654 2.517 -0.134 0.087 0.162 RESID 134 (I): 2.750 0.073 0.190 -0.135 -1.843 0.586 RESID 135 (A): -1.055 0.200 -0.646 -1.725 -0.813 -0.800 RESID 136 (G): 1.613 ----- 0.765 0.504 ----- -0.017 RESID 137 (K): -4.495 -0.335 -0.415 0.270 -1.130 -0.114 RESID 138 (D): -5.552 -1.123 -2.746 -2.417 -3.561 -0.169 RESID 139 (V): 0.923 0.185 -0.499 -0.642 -1.004 -0.559 RESID 140 (D): 3.600 ----- 0.693 -3.743 1.796 -0.145 RESID 141 (P): ----- 0.146 0.515 1.376 -1.219 ----- RESID 142 (S): -1.350 0.184 -0.223 -1.409 -0.102 0.194 RESID 143 (W): 1.965 0.056 -0.539 -1.033 -2.415 -0.014 RESID 144 (K): 1.276 -1.056 -1.250 -1.012 -2.227 -1.303 RESID 145 (K): -2.695 -0.738 -0.003 0.230 -1.660 -0.663 RESID 146 (A): -4.967 -0.143 0.242 -0.893 -0.511 -0.855 RESID 147 (I): -0.113 0.038 0.566 0.248 0.061 -1.559 RESID 148 (Y): 2.668 0.373 -0.014 -1.909 -1.653 0.026 RESID 149 (K): -5.492 ----- -0.664 -0.371 -0.920 -0.697 RESID 150 (V): 0.451 -0.029 0.565 -0.729 -1.560 -0.663 RESID 151 (I): 1.373 ----- 3.051 -2.471 -3.384 0.159 RESID 152 (C): -2.059 0.010 -1.463 0.384 8.243 0.446 RESID 153 (K): -1.474 ----- -0.881 -2.507 -0.724 -0.997 RESID 154 (L): -1.283 0.464 -0.368 -2.940 -1.549 0.067 RESID 155 (D): 5.445 ----- 2.735 1.735 -1.812 -0.020 RESID 156 (S): -3.160 0.539 -0.272 -0.896 2.823 0.652 RESID 157 (E): -1.686 -0.465 2.330 1.237 -2.754 0.813 RESID 158 (V): 12.547 -1.275 2.388 1.319 -2.209 0.391 RESID 159 (P): ----- 0.006 0.880 0.628 0.083 ----- RESID 160 (E): -0.081 0.067 2.508 1.821 -0.969 0.175 RESID 161 (I): 2.024 0.016 1.706 1.933 -1.493 1.110 RESID 162 (F): -7.493 ----- -0.898 1.690 -0.856 -0.462 RESID 163 (K): -4.772 ----- 2.444 -0.409 -0.948 0.164 RESID 164 (S): 2.440 ----- ----- -0.585 -0.865 0.032 RESID 165 (P): ----- 0.140 0.506 -0.164 -1.247 ----- RESID 166 (N): 1.025 0.707 -0.527 -4.077 1.309 -0.369 RESID 167 (C): -4.196 -0.342 -1.284 -1.408 -0.207 -0.511 RESID 168 (L): 0.961 -0.377 0.222 1.421 -0.754 0.510 RESID 169 (Q): -3.998 0.074 -0.541 -0.968 -0.341 -0.023 RESID 170 (E): -1.322 -0.062 -0.982 -1.331 ----- -0.331 RESID 171 (L): -0.281 0.046 -0.860 -1.113 1.665 0.027 RESID 172 (L): 2.521 -0.071 0.830 -0.098 0.169 -0.199 RESID 173 (H): 2.402 ----- 4.941 0.393 -2.308 0.047 DATA CS_STAT_INFO N RMS: 3.907 ppm Count: 144 Average Difference: 0.297 +/- 3.910 ppm DATA CS_STAT_INFO HA RMS: 0.497 ppm Count: 104 Average Difference: 0.009 +/- 0.500 ppm DATA CS_STAT_INFO C RMS: 1.382 ppm Count: 141 Average Difference: 0.029 +/- 1.387 ppm DATA CS_STAT_INFO CA RMS: 1.782 ppm Count: 148 Average Difference: 0.314 +/- 1.760 ppm DATA CS_STAT_INFO CB RMS: 2.063 ppm Count: 112 Average Difference: 0.503 +/- 2.010 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 144 Average Difference: 0.027 +/- 0.631 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 126.946 -1.779 RESID 12 (A): C 177.566 177.566 175.368 2.198 RESID 12 (A): CA 52.067 52.067 51.327 0.741 RESID 12 (A): CB 18.456 18.456 22.370 -3.914 RESID 12 (A): H 8.311 8.311 8.334 -0.023 RESID 13 (M): N 119.278 119.278 119.774 -0.496 RESID 13 (M): C 176.325 176.325 176.442 -0.117 RESID 13 (M): CA 54.992 54.992 56.186 -1.194 RESID 13 (M): CB 32.308 32.308 31.724 0.584 RESID 13 (M): H 8.269 8.269 8.400 -0.131 RESID 14 (Q): N 120.869 120.869 119.705 1.164 RESID 14 (Q): HA 4.399 4.399 4.463 -0.064 RESID 14 (Q): C 175.644 175.644 175.470 0.174 RESID 14 (Q): CA 55.139 55.139 54.796 0.343 RESID 14 (Q): CB 29.051 29.051 29.823 -0.772 RESID 14 (Q): H 8.501 8.501 8.832 -0.331 RESID 15 (E): N 122.042 122.042 120.427 1.615 RESID 15 (E): C 176.242 176.242 175.800 0.442 RESID 15 (E): CA 56.064 56.064 56.794 -0.730 RESID 15 (E): CB 29.302 29.302 29.776 -0.474 RESID 15 (E): H 8.547 8.547 7.867 0.680 RESID 16 (G): N 108.821 108.821 111.844 -3.023 RESID 16 (G): C 172.949 172.949 173.626 -0.677 RESID 16 (G): CA 44.227 44.227 44.699 -0.472 RESID 16 (G): H 8.100 8.100 8.778 -0.678 RESID 17 (L): N 120.315 120.315 119.746 0.569 RESID 17 (L): C 177.334 177.334 175.807 1.527 RESID 17 (L): CA 53.544 53.544 55.460 -1.916 RESID 17 (L): CB 42.140 42.140 39.798 2.342 RESID 17 (L): H 8.222 8.222 7.814 0.408 RESID 18 (S): N 126.547 126.547 117.689 8.858 RESID 18 (S): CA 56.851 56.851 56.142 0.709 RESID 18 (S): CB 64.636 64.636 65.763 -1.127 RESID 18 (S): H 11.627 11.627 8.417 3.210 RESID 19 (P): C 175.118 175.118 178.449 -3.331 RESID 20 (N): N 121.372 121.372 116.134 5.238 RESID 20 (N): H 8.172 8.172 8.862 -0.690 RESID 25 (A): CB 18.020 18.020 18.402 -0.382 RESID 26 (K): N 118.490 118.490 119.345 -0.855 RESID 26 (K): CA 56.146 56.146 58.786 -2.640 RESID 26 (K): H 6.794 6.794 7.344 -0.550 RESID 31 (Y): HA 4.398 4.398 4.035 0.363 RESID 31 (Y): C 173.714 173.714 175.558 -1.844 RESID 31 (Y): CA 59.757 59.757 58.297 1.460 RESID 32 (T): N 111.928 111.928 110.461 1.467 RESID 32 (T): HA 4.209 4.209 4.461 -0.252 RESID 32 (T): C 171.061 171.061 175.301 -4.240 RESID 32 (T): CA 56.905 56.905 62.225 -5.320 RESID 32 (T): CB 69.707 69.707 69.722 -0.014 RESID 32 (T): H 8.237 8.237 7.525 0.712 RESID 33 (R): N 124.856 124.856 122.281 2.575 RESID 33 (R): C 176.451 176.451 175.996 0.455 RESID 33 (R): CA 55.627 55.627 57.003 -1.376 RESID 33 (R): CB 29.861 29.861 31.043 -1.181 RESID 33 (R): H 9.159 9.159 8.053 1.106 RESID 34 (Y): N 117.908 117.908 119.554 -1.646 RESID 34 (Y): CA 55.320 55.320 57.901 -2.581 RESID 34 (Y): H 8.995 8.995 8.503 0.492 RESID 35 (P): C 177.280 177.280 177.302 -0.022 RESID 36 (S): N 116.410 116.410 119.912 -3.502 RESID 36 (S): C 178.938 178.938 176.702 2.236 RESID 36 (S): CA 64.815 64.815 61.970 2.845 RESID 36 (S): H 8.106 8.106 8.530 -0.424 RESID 37 (S): N 117.488 117.488 116.434 1.054 RESID 37 (S): C 177.698 177.698 176.714 0.984 RESID 37 (S): CA 61.357 61.357 61.231 0.126 RESID 37 (S): CB 68.118 68.118 62.596 5.522 RESID 37 (S): H 8.169 8.169 8.197 -0.028 RESID 38 (N): N 115.638 115.638 120.222 -4.584 RESID 38 (N): HA 4.259 4.259 4.389 -0.130 RESID 38 (N): C 177.868 177.868 177.781 0.087 RESID 38 (N): CA 55.907 55.907 56.199 -0.292 RESID 38 (N): CB 37.230 37.230 38.495 -1.265 RESID 38 (N): H 8.284 8.284 8.002 0.282 RESID 39 (M): N 121.352 121.352 118.642 2.710 RESID 39 (M): HA 4.170 4.170 3.748 0.422 RESID 39 (M): C 179.068 179.068 178.157 0.911 RESID 39 (M): CA 58.751 58.751 57.760 0.991 RESID 39 (M): CB 31.850 31.850 31.423 0.427 RESID 39 (M): H 7.857 7.857 7.560 0.297 RESID 40 (L): N 118.936 118.936 122.377 -3.441 RESID 40 (L): HA 4.139 4.139 4.306 -0.167 RESID 40 (L): C 178.700 178.700 178.743 -0.043 RESID 40 (L): CA 58.455 58.455 58.673 -0.218 RESID 40 (L): CB 40.304 40.304 41.760 -1.456 RESID 40 (L): H 8.167 8.167 8.187 -0.020 RESID 41 (K): N 116.791 116.791 117.072 -0.281 RESID 41 (K): HA 3.475 3.475 4.336 -0.861 RESID 41 (K): C 178.793 178.793 179.181 -0.388 RESID 41 (K): CA 59.161 59.161 59.736 -0.575 RESID 41 (K): CB 30.992 30.992 32.506 -1.514 RESID 41 (K): H 7.632 7.632 7.975 -0.343 RESID 42 (T): N 112.819 112.819 115.555 -2.736 RESID 42 (T): HA 4.230 4.230 4.299 -0.069 RESID 42 (T): C 176.142 176.142 177.574 -1.432 RESID 42 (T): CA 65.107 65.107 66.374 -1.267 RESID 42 (T): CB 68.306 68.306 69.352 -1.046 RESID 42 (T): H 7.469 7.469 8.223 -0.754 RESID 43 (Y): N 118.565 118.565 120.816 -2.251 RESID 43 (Y): HA 4.204 4.204 4.339 -0.135 RESID 43 (Y): C 174.240 174.240 176.950 -2.710 RESID 43 (Y): CA 60.886 60.886 58.175 2.711 RESID 43 (Y): CB 38.165 38.165 37.961 0.205 RESID 43 (Y): H 7.978 7.978 8.037 -0.059 RESID 44 (F): N 120.980 120.980 115.001 5.979 RESID 44 (F): HA 4.920 4.920 4.789 0.131 RESID 44 (F): C 176.436 176.436 176.915 -0.479 RESID 44 (F): CA 56.672 56.672 56.400 0.272 RESID 44 (F): CB 36.570 36.570 37.501 -0.931 RESID 44 (F): H 7.955 7.955 8.225 -0.270 RESID 45 (S): N 113.407 113.407 117.173 -3.766 RESID 45 (S): HA 4.373 4.373 4.343 0.030 RESID 45 (S): C 174.424 174.424 175.512 -1.088 RESID 45 (S): CA 61.037 61.037 60.852 0.185 RESID 45 (S): CB 62.711 62.711 63.099 -0.388 RESID 45 (S): H 7.932 7.932 7.686 0.246 RESID 46 (D): N 118.099 118.099 120.340 -2.241 RESID 46 (D): HA 4.572 4.572 4.565 0.007 RESID 46 (D): C 174.866 174.866 176.524 -1.658 RESID 46 (D): CA 53.602 53.602 55.809 -2.207 RESID 46 (D): CB 38.992 38.992 41.689 -2.697 RESID 46 (D): H 9.889 9.889 8.313 1.576 RESID 47 (V): N 121.496 121.496 121.495 0.001 RESID 47 (V): HA 4.058 4.058 3.802 0.256 RESID 47 (V): C 174.676 174.676 175.653 -0.977 RESID 47 (V): CA 61.006 61.006 62.551 -1.546 RESID 47 (V): CB 32.110 32.110 31.027 1.083 RESID 47 (V): H 7.781 7.781 7.481 0.300 RESID 48 (K): N 126.100 126.100 127.391 -1.291 RESID 48 (K): HA 4.402 4.402 4.073 0.329 RESID 48 (K): C 175.564 175.564 175.990 -0.426 RESID 48 (K): CA 54.874 54.874 57.810 -2.936 RESID 48 (K): CB 30.189 30.189 32.672 -2.483 RESID 48 (K): H 8.245 8.245 8.207 0.038 RESID 49 (F): N 125.341 125.341 113.397 11.944 RESID 49 (F): HA 3.813 3.813 4.243 -0.430 RESID 49 (F): C 175.708 175.708 175.021 0.687 RESID 49 (F): CA 60.861 60.861 58.201 2.660 RESID 49 (F): CB 38.616 38.616 37.182 1.434 RESID 49 (F): H 8.626 8.626 7.650 0.976 RESID 50 (N): N 115.408 115.408 121.360 -5.952 RESID 50 (N): C 176.072 176.072 175.127 0.945 RESID 50 (N): CA 51.730 51.730 51.575 0.155 RESID 50 (N): H 7.030 7.030 8.096 -1.066 RESID 51 (R): N 122.706 122.706 121.831 0.875 RESID 51 (R): CA 59.534 59.534 60.303 -0.769 RESID 51 (R): H 7.790 7.790 8.957 -1.167 RESID 52 (C): N 117.340 117.340 117.164 0.176 RESID 52 (C): HA 4.108 4.108 4.252 -0.144 RESID 52 (C): C 178.200 178.200 177.144 1.056 RESID 52 (C): CA 61.143 61.143 61.272 -0.128 RESID 52 (C): H 7.681 7.681 8.239 -0.558 RESID 53 (I): N 122.321 122.321 117.066 5.255 RESID 53 (I): HA 3.588 3.588 3.711 -0.123 RESID 53 (I): C 177.492 177.492 177.025 0.467 RESID 53 (I): CA 64.109 64.109 64.412 -0.302 RESID 53 (I): CB 37.603 37.603 37.393 0.210 RESID 53 (I): H 8.035 8.035 7.852 0.183 RESID 54 (T): C 175.903 175.903 176.693 -0.790 RESID 54 (T): CA 67.308 67.308 66.222 1.086 RESID 55 (S): N 113.819 113.819 118.171 -4.352 RESID 55 (S): H 7.844 7.844 8.036 -0.192 RESID 56 (Q): C 179.792 179.792 177.741 2.051 RESID 57 (L): N 116.701 116.701 120.752 -4.051 RESID 57 (L): HA 4.519 4.519 3.121 1.398 RESID 57 (L): C 178.775 178.775 178.745 0.030 RESID 57 (L): CA 55.232 55.232 57.620 -2.388 RESID 57 (L): CB 37.131 37.131 41.850 -4.719 RESID 57 (L): H 8.267 8.267 7.463 0.804 RESID 58 (I): N 122.522 122.522 118.108 4.414 RESID 58 (I): HA 4.640 4.640 3.619 1.021 RESID 58 (I): C 177.380 177.380 177.891 -0.511 RESID 58 (I): CA 62.163 62.163 64.966 -2.803 RESID 58 (I): CB 30.657 30.657 37.557 -6.900 RESID 58 (I): H 8.111 8.111 8.082 0.029 RESID 59 (K): N 121.002 121.002 121.168 -0.166 RESID 59 (K): C 177.600 177.600 178.425 -0.825 RESID 59 (K): CA 57.570 57.570 59.040 -1.470 RESID 59 (K): CB 39.101 39.101 31.662 7.439 RESID 59 (K): H 7.432 7.432 7.817 -0.385 RESID 60 (W): N 118.679 118.679 119.687 -1.008 RESID 60 (W): HA 3.739 3.739 4.349 -0.610 RESID 60 (W): C 178.246 178.246 178.904 -0.658 RESID 60 (W): CA 59.818 59.818 58.831 0.987 RESID 60 (W): CB 31.851 31.851 28.619 3.232 RESID 60 (W): H 7.565 7.565 8.242 -0.677 RESID 61 (F): N 118.005 118.005 118.544 -0.539 RESID 61 (F): HA 3.882 3.882 3.552 0.330 RESID 61 (F): CA 60.054 60.054 62.168 -2.114 RESID 61 (F): H 7.819 7.819 8.515 -0.696 RESID 62 (S): N 121.144 121.144 114.523 6.621 RESID 62 (S): C 177.840 177.840 176.578 1.262 RESID 62 (S): CA 55.892 55.892 62.172 -6.280 RESID 62 (S): H 8.878 8.878 8.185 0.693 RESID 63 (N): N 115.303 115.303 121.316 -6.013 RESID 63 (N): C 177.222 177.222 177.265 -0.043 RESID 63 (N): CA 60.467 60.467 55.762 4.705 RESID 63 (N): H 8.001 8.001 8.068 -0.067 RESID 64 (F): N 112.571 112.571 118.979 -6.408 RESID 64 (F): CA 56.453 56.453 61.272 -4.819 RESID 64 (F): H 7.082 7.082 8.287 -1.205 RESID 65 (R): N 116.695 116.695 120.853 -4.158 RESID 65 (R): CA 59.590 59.590 60.449 -0.859 RESID 65 (R): H 8.091 8.091 8.325 -0.234 RESID 66 (E): N 121.653 121.653 118.940 2.713 RESID 66 (E): HA 4.739 4.739 4.119 0.620 RESID 66 (E): C 174.621 174.621 179.123 -4.502 RESID 66 (E): CA 59.583 59.583 59.370 0.213 RESID 66 (E): H 7.597 7.597 7.942 -0.345 RESID 67 (F): N 111.578 111.578 119.664 -8.086 RESID 67 (F): C 176.164 176.164 178.523 -2.359 RESID 67 (F): CA 61.156 61.156 60.100 1.056 RESID 67 (F): H 7.067 7.067 7.786 -0.719 RESID 68 (Y): N 119.370 119.370 118.857 0.513 RESID 68 (Y): C 176.844 176.844 178.675 -1.831 RESID 68 (Y): CA 61.758 61.758 62.075 -0.318 RESID 68 (Y): H 7.442 7.442 8.681 -1.239 RESID 69 (Y): N 116.047 116.047 119.582 -3.535 RESID 69 (Y): HA 4.086 4.086 4.057 0.029 RESID 69 (Y): C 180.328 180.328 177.456 2.872 RESID 69 (Y): CA 61.528 61.528 61.485 0.043 RESID 69 (Y): H 9.127 9.127 8.321 0.806 RESID 70 (I): N 124.738 124.738 119.345 5.393 RESID 70 (I): HA 3.828 3.828 3.512 0.316 RESID 70 (I): C 179.585 179.585 178.485 1.100 RESID 70 (I): CA 65.787 65.787 64.054 1.733 RESID 70 (I): CB 36.435 36.435 37.477 -1.042 RESID 70 (I): H 8.631 8.631 8.265 0.366 RESID 71 (Q): N 117.940 117.940 119.191 -1.251 RESID 71 (Q): HA 3.826 3.826 3.726 0.100 RESID 71 (Q): C 178.192 178.192 178.074 0.118 RESID 71 (Q): CA 57.779 57.779 58.604 -0.825 RESID 71 (Q): H 7.738 7.738 8.157 -0.419 RESID 72 (M): N 117.353 117.353 118.329 -0.976 RESID 72 (M): HA 4.112 4.112 4.172 -0.060 RESID 72 (M): C 177.203 177.203 178.254 -1.051 RESID 72 (M): CA 57.272 57.272 57.536 -0.264 RESID 72 (M): H 7.844 7.844 8.076 -0.232 RESID 73 (E): N 117.858 117.858 119.768 -1.910 RESID 73 (E): HA 3.572 3.572 3.724 -0.152 RESID 73 (E): C 177.344 177.344 178.434 -1.090 RESID 73 (E): CA 60.324 60.324 59.538 0.786 RESID 73 (E): H 7.503 7.503 8.119 -0.616 RESID 74 (K): N 118.716 118.716 120.356 -1.640 RESID 74 (K): HA 3.867 3.867 3.995 -0.128 RESID 74 (K): C 180.077 180.077 179.492 0.585 RESID 74 (K): CA 59.754 59.754 58.611 1.143 RESID 74 (K): H 7.912 7.912 7.548 0.364 RESID 75 (Y): N 117.309 117.309 118.308 -0.999 RESID 75 (Y): HA 4.085 4.085 4.292 -0.207 RESID 75 (Y): C 178.874 178.874 178.243 0.631 RESID 75 (Y): CA 63.306 63.306 59.091 4.215 RESID 75 (Y): H 8.421 8.421 7.828 0.593 RESID 76 (A): N 125.392 125.392 122.545 2.847 RESID 76 (A): HA 4.221 4.221 4.152 0.069 RESID 76 (A): C 178.850 178.850 179.332 -0.482 RESID 76 (A): CA 56.280 56.280 55.456 0.824 RESID 76 (A): CB 18.687 18.687 18.392 0.295 RESID 76 (A): H 8.553 8.553 8.505 0.048 RESID 77 (R): N 115.067 115.067 118.486 -3.419 RESID 77 (R): HA 3.935 3.935 3.934 0.001 RESID 77 (R): C 179.341 179.341 178.357 0.984 RESID 77 (R): CA 60.499 60.499 59.433 1.066 RESID 77 (R): H 8.471 8.471 8.231 0.240 RESID 78 (Q): N 120.107 120.107 119.270 0.837 RESID 78 (Q): HA 3.921 3.921 4.142 -0.221 RESID 78 (Q): C 177.289 177.289 178.127 -0.838 RESID 78 (Q): CA 58.619 58.619 58.823 -0.204 RESID 78 (Q): CB 27.752 27.752 28.597 -0.845 RESID 78 (Q): H 8.142 8.142 8.056 0.086 RESID 79 (A): N 120.809 120.809 122.603 -1.794 RESID 79 (A): HA 4.308 4.308 4.083 0.225 RESID 79 (A): C 179.924 179.924 180.039 -0.115 RESID 79 (A): CA 54.970 54.970 55.213 -0.243 RESID 79 (A): CB 17.064 17.064 18.564 -1.500 RESID 79 (A): H 7.811 7.811 7.996 -0.185 RESID 80 (I): N 118.524 118.524 118.929 -0.405 RESID 80 (I): HA 3.894 3.894 3.690 0.204 RESID 80 (I): C 181.268 181.268 178.171 3.097 RESID 80 (I): CA 64.841 64.841 64.970 -0.129 RESID 80 (I): CB 37.125 37.125 37.683 -0.558 RESID 80 (I): H 7.837 7.837 8.173 -0.336 RESID 81 (N): N 121.233 121.233 117.217 4.016 RESID 81 (N): HA 4.398 4.398 4.442 -0.044 RESID 81 (N): C 176.546 176.546 177.145 -0.599 RESID 81 (N): CA 55.892 55.892 55.729 0.163 RESID 81 (N): CB 37.603 37.603 38.558 -0.955 RESID 81 (N): H 8.262 8.262 8.058 0.204 RESID 82 (D): N 119.240 119.240 117.287 1.953 RESID 82 (D): HA 4.666 4.666 4.678 -0.012 RESID 82 (D): C 176.767 176.767 177.144 -0.377 RESID 82 (D): CA 54.771 54.771 54.533 0.238 RESID 82 (D): CB 40.121 40.121 41.645 -1.524 RESID 82 (D): H 8.316 8.316 8.149 0.167 RESID 83 (G): N 106.913 106.913 107.000 -0.087 RESID 83 (G): C 174.601 174.601 175.432 -0.831 RESID 83 (G): CA 45.214 45.214 45.598 -0.384 RESID 83 (G): H 7.810 7.810 7.896 -0.086 RESID 84 (V): N 122.981 122.981 119.981 3.000 RESID 84 (V): HA 3.850 3.850 3.749 0.101 RESID 84 (V): C 177.265 177.265 177.158 0.107 RESID 84 (V): CA 64.270 64.270 64.659 -0.389 RESID 84 (V): CB 30.471 30.471 31.844 -1.373 RESID 84 (V): H 8.157 8.157 7.688 0.469 RESID 85 (T): N 115.232 115.232 107.702 7.530 RESID 85 (T): HA 4.716 4.716 4.052 0.664 RESID 85 (T): C 174.489 174.489 173.046 1.443 RESID 85 (T): CA 61.618 61.618 63.841 -2.223 RESID 85 (T): CB 70.081 70.081 68.374 1.707 RESID 85 (T): H 8.890 8.890 7.827 1.063 RESID 86 (S): N 117.009 117.009 115.258 1.751 RESID 86 (S): HA 5.046 5.046 4.731 0.315 RESID 86 (S): C 174.473 174.473 175.211 -0.738 RESID 86 (S): CA 55.922 55.922 57.077 -1.155 RESID 86 (S): CB 64.385 64.385 65.662 -1.277 RESID 86 (S): H 7.704 7.704 7.741 -0.037 RESID 87 (T): N 118.634 118.634 116.648 1.986 RESID 87 (T): HA 4.065 4.065 4.110 -0.045 RESID 87 (T): C 176.047 176.047 175.437 0.610 RESID 87 (T): CA 64.983 64.983 64.027 0.956 RESID 87 (T): CB 68.045 68.045 68.745 -0.700 RESID 87 (T): H 8.711 8.711 8.489 0.222 RESID 88 (E): N 117.889 117.889 119.085 -1.196 RESID 88 (E): HA 3.881 3.881 4.175 -0.294 RESID 88 (E): C 177.146 177.146 176.701 0.445 RESID 88 (E): CA 57.814 57.814 57.432 0.382 RESID 88 (E): CB 28.050 28.050 28.031 0.019 RESID 88 (E): H 8.152 8.152 8.648 -0.496 RESID 89 (E): N 115.617 115.617 117.443 -1.826 RESID 89 (E): HA 4.149 4.149 4.361 -0.212 RESID 89 (E): C 176.192 176.192 177.235 -1.043 RESID 89 (E): CA 56.133 56.133 56.430 -0.297 RESID 89 (E): CB 29.415 29.415 30.733 -1.318 RESID 89 (E): H 7.311 7.311 7.482 -0.171 RESID 90 (L): N 120.870 120.870 119.538 1.332 RESID 90 (L): HA 4.439 4.439 4.168 0.271 RESID 90 (L): C 175.267 175.267 177.293 -2.026 RESID 90 (L): CA 53.504 53.504 55.886 -2.382 RESID 90 (L): CB 40.479 40.479 42.705 -2.226 RESID 90 (L): H 7.311 7.311 7.464 -0.153 RESID 91 (S): N 118.376 118.376 114.401 3.975 RESID 91 (S): HA 4.747 4.747 4.621 0.126 RESID 91 (S): C 173.332 173.332 173.557 -0.225 RESID 91 (S): CA 56.314 56.314 57.625 -1.311 RESID 91 (S): CB 64.615 64.615 62.752 1.863 RESID 91 (S): H 8.221 8.221 7.981 0.240 RESID 92 (I): N 122.247 122.247 124.052 -1.805 RESID 92 (I): HA 4.537 4.537 4.559 -0.022 RESID 92 (I): C 174.059 174.059 176.300 -2.241 RESID 92 (I): CA 59.881 59.881 58.916 0.965 RESID 92 (I): CB 37.820 37.820 42.394 -4.574 RESID 92 (I): H 8.570 8.570 7.566 1.004 RESID 93 (T): N 116.069 116.069 115.010 1.059 RESID 93 (T): HA 4.580 4.580 4.461 0.119 RESID 93 (T): C 175.049 175.049 175.642 -0.593 RESID 93 (T): CA 58.988 58.988 64.335 -5.348 RESID 93 (T): CB 71.362 71.362 69.376 1.986 RESID 93 (T): H 7.224 7.224 8.671 -1.447 RESID 94 (R): N 116.595 116.595 115.801 0.794 RESID 94 (R): HA 3.077 3.077 3.933 -0.856 RESID 94 (R): C 175.076 175.076 174.203 0.873 RESID 94 (R): CA 57.119 57.119 56.481 0.638 RESID 94 (R): CB 27.838 27.838 29.355 -1.517 RESID 94 (R): H 8.596 8.596 8.894 -0.298 RESID 95 (D): N 113.735 113.735 117.267 -3.532 RESID 95 (D): HA 4.765 4.765 2.990 1.775 RESID 95 (D): C 175.876 175.876 175.127 0.749 RESID 95 (D): CA 53.156 53.156 54.605 -1.449 RESID 95 (D): CB 41.166 41.166 39.860 1.306 RESID 95 (D): H 7.607 7.607 7.723 -0.116 RESID 96 (C): N 116.012 116.012 118.541 -2.529 RESID 96 (C): C 174.361 174.361 175.159 -0.798 RESID 96 (C): CA 56.562 56.562 56.396 0.166 RESID 96 (C): CB 29.416 29.416 30.872 -1.456 RESID 96 (C): H 7.094 7.094 7.863 -0.769 RESID 97 (E): N 123.087 123.087 120.347 2.740 RESID 97 (E): C 178.748 178.748 178.441 0.307 RESID 97 (E): CA 59.912 59.912 59.101 0.811 RESID 97 (E): CB 29.195 29.195 28.728 0.467 RESID 97 (E): H 9.003 9.003 8.927 0.076 RESID 98 (L): N 120.942 120.942 121.557 -0.615 RESID 98 (L): HA 3.614 3.614 4.130 -0.516 RESID 98 (L): C 177.796 177.796 178.191 -0.395 RESID 98 (L): CA 58.090 58.090 57.954 0.136 RESID 98 (L): CB 39.778 39.778 41.701 -1.923 RESID 98 (L): H 8.656 8.656 7.628 1.028 RESID 99 (Y): N 118.313 118.313 117.595 0.718 RESID 99 (Y): C 177.077 177.077 178.490 -1.413 RESID 99 (Y): CA 62.622 62.622 61.385 1.237 RESID 99 (Y): CB 38.742 38.742 37.570 1.172 RESID 99 (Y): H 7.522 7.522 7.894 -0.372 RESID 100 (R): N 118.101 118.101 119.927 -1.826 RESID 100 (R): C 178.616 178.616 178.462 0.154 RESID 100 (R): CA 59.915 59.915 59.695 0.220 RESID 100 (R): CB 29.100 29.100 30.274 -1.174 RESID 100 (R): H 8.243 8.243 8.430 -0.187 RESID 101 (A): N 120.972 120.972 122.158 -1.186 RESID 101 (A): HA 4.145 4.145 4.218 -0.073 RESID 101 (A): C 181.359 181.359 179.977 1.382 RESID 101 (A): CA 55.057 55.057 55.136 -0.080 RESID 101 (A): CB 17.543 17.543 18.666 -1.123 RESID 101 (A): H 8.352 8.352 7.869 0.483 RESID 102 (L): N 115.683 115.683 118.610 -2.927 RESID 102 (L): HA 4.333 4.333 4.262 0.071 RESID 102 (L): C 178.583 178.583 179.554 -0.971 RESID 102 (L): CA 57.634 57.634 58.084 -0.450 RESID 102 (L): CB 41.716 41.716 41.410 0.306 RESID 102 (L): H 7.960 7.960 8.490 -0.530 RESID 103 (N): N 118.957 118.957 117.903 1.054 RESID 103 (N): C 177.470 177.470 177.766 -0.296 RESID 103 (N): CA 56.974 56.974 55.982 0.992 RESID 103 (N): CB 38.140 38.140 38.572 -0.432 RESID 103 (N): H 9.301 9.301 8.299 1.002 RESID 104 (M): N 113.763 113.763 119.435 -5.672 RESID 104 (M): CA 57.362 57.362 59.362 -2.000 RESID 104 (M): CB 31.895 31.895 32.897 -1.002 RESID 104 (M): H 8.332 8.332 8.128 0.204 RESID 105 (H): N 116.024 116.024 116.283 -0.259 RESID 105 (H): HA 3.764 3.764 4.208 -0.444 RESID 105 (H): C 176.939 176.939 177.088 -0.149 RESID 105 (H): CA 59.069 59.069 58.630 0.439 RESID 105 (H): H 7.156 7.156 8.474 -1.318 RESID 106 (Y): N 113.161 113.161 116.266 -3.105 RESID 106 (Y): C 173.767 173.767 174.900 -1.133 RESID 106 (Y): CA 58.488 58.488 59.434 -0.946 RESID 106 (Y): CB 38.225 38.225 38.903 -0.678 RESID 106 (Y): H 7.204 7.204 8.157 -0.953 RESID 107 (N): N 118.875 118.875 113.918 4.957 RESID 107 (N): HA 3.922 3.922 4.524 -0.602 RESID 107 (N): C 175.815 175.815 175.832 -0.017 RESID 107 (N): CA 51.233 51.233 53.278 -2.045 RESID 107 (N): CB 38.142 38.142 38.217 -0.075 RESID 107 (N): H 8.127 8.127 7.875 0.252 RESID 108 (K): N 122.850 122.850 122.434 0.416 RESID 108 (K): HA 3.954 3.954 4.226 -0.272 RESID 108 (K): C 177.586 177.586 177.299 0.287 RESID 108 (K): CA 59.749 59.749 59.356 0.393 RESID 108 (K): CB 31.498 31.498 32.203 -0.705 RESID 108 (K): H 7.772 7.772 8.867 -1.095 RESID 109 (A): N 118.054 118.054 118.198 -0.144 RESID 109 (A): HA 4.137 4.137 4.225 -0.088 RESID 109 (A): C 177.889 177.889 177.760 0.129 RESID 109 (A): CA 52.299 52.299 52.285 0.014 RESID 109 (A): CB 17.787 17.787 18.974 -1.187 RESID 109 (A): H 8.307 8.307 7.684 0.623 RESID 110 (N): N 115.542 115.542 119.345 -3.803 RESID 110 (N): HA 4.480 4.480 4.671 -0.191 RESID 110 (N): C 174.277 174.277 174.736 -0.459 RESID 110 (N): CA 53.504 53.504 54.176 -0.672 RESID 110 (N): CB 37.283 37.283 37.418 -0.135 RESID 110 (N): H 8.353 8.353 8.049 0.304 RESID 111 (D): N 114.692 114.692 122.382 -7.690 RESID 111 (D): HA 4.485 4.485 4.454 0.031 RESID 111 (D): C 174.868 174.868 176.627 -1.759 RESID 111 (D): CA 53.227 53.227 55.818 -2.591 RESID 111 (D): CB 39.228 39.228 41.131 -1.903 RESID 111 (D): H 8.297 8.297 7.915 0.382 RESID 112 (F): N 120.927 120.927 119.007 1.920 RESID 112 (F): HA 4.752 4.752 4.442 0.310 RESID 112 (F): C 174.633 174.633 176.755 -2.122 RESID 112 (F): CA 56.346 56.346 58.613 -2.267 RESID 112 (F): H 7.784 7.784 8.069 -0.285 RESID 113 (E): N 128.111 128.111 127.459 0.652 RESID 113 (E): HA 4.011 4.011 4.314 -0.303 RESID 113 (E): C 173.502 173.502 175.692 -2.190 RESID 113 (E): CA 55.100 55.100 55.969 -0.870 RESID 113 (E): H 7.752 7.752 8.940 -1.188 RESID 114 (V): N 129.326 129.326 115.139 14.187 RESID 114 (V): HA 3.241 3.241 3.766 -0.525 RESID 114 (V): CA 60.838 60.838 61.078 -0.240 RESID 114 (V): CB 32.609 32.609 30.840 1.770 RESID 114 (V): H 8.008 8.008 7.411 0.597 RESID 115 (P): HA 4.429 4.429 4.168 0.261 RESID 115 (P): C 177.421 177.421 177.638 -0.217 RESID 115 (P): CA 61.882 61.882 63.098 -1.216 RESID 115 (P): CB 30.974 30.974 32.115 -1.141 RESID 116 (E): N 123.936 123.936 123.014 0.922 RESID 116 (E): C 179.034 179.034 178.854 0.180 RESID 116 (E): CA 58.913 58.913 59.972 -1.059 RESID 116 (E): CB 28.378 28.378 29.160 -0.782 RESID 116 (E): H 8.757 8.757 8.851 -0.094 RESID 117 (R): N 116.943 116.943 118.997 -2.054 RESID 117 (R): C 177.570 177.570 178.864 -1.294 RESID 117 (R): CA 57.033 57.033 59.064 -2.031 RESID 117 (R): CB 28.172 28.172 29.295 -1.123 RESID 117 (R): H 8.733 8.733 8.280 0.453 RESID 118 (F): N 117.528 117.528 117.758 -0.230 RESID 118 (F): HA 4.137 4.137 4.410 -0.273 RESID 118 (F): C 176.992 176.992 178.168 -1.176 RESID 118 (F): CA 61.627 61.627 59.142 2.486 RESID 118 (F): CB 37.386 37.386 37.931 -0.545 RESID 118 (F): H 7.606 7.606 7.665 -0.059 RESID 119 (L): N 118.483 118.483 120.247 -1.764 RESID 119 (L): HA 3.684 3.684 4.086 -0.402 RESID 119 (L): C 178.802 178.802 179.288 -0.486 RESID 119 (L): CA 59.875 59.875 57.719 2.156 RESID 119 (L): CB 39.453 39.453 40.475 -1.022 RESID 119 (L): H 7.248 7.248 7.400 -0.152 RESID 120 (E): N 117.870 117.870 119.785 -1.915 RESID 120 (E): C 179.932 179.932 179.623 0.309 RESID 120 (E): CA 59.150 59.150 59.358 -0.208 RESID 120 (E): CB 28.878 28.878 29.293 -0.415 RESID 120 (E): H 7.423 7.423 8.132 -0.709 RESID 121 (V): N 120.777 120.777 119.890 0.887 RESID 121 (V): HA 3.545 3.545 3.472 0.073 RESID 121 (V): C 179.302 179.302 177.857 1.445 RESID 121 (V): CA 66.875 66.875 66.499 0.376 RESID 121 (V): CB 30.823 30.823 31.259 -0.436 RESID 121 (V): H 8.313 8.313 8.265 0.048 RESID 122 (A): N 127.029 127.029 121.452 5.577 RESID 122 (A): HA 4.251 4.251 3.943 0.308 RESID 122 (A): C 178.366 178.366 179.424 -1.058 RESID 122 (A): CA 54.748 54.748 55.333 -0.584 RESID 122 (A): CB 16.565 16.565 18.086 -1.521 RESID 122 (A): H 8.896 8.896 7.885 1.011 RESID 123 (Q): N 119.887 119.887 119.475 0.412 RESID 123 (Q): C 177.908 177.908 178.607 -0.699 RESID 123 (Q): CA 60.671 60.671 59.024 1.647 RESID 123 (Q): H 8.349 8.349 7.934 0.415 RESID 124 (I): N 120.632 120.632 118.754 1.878 RESID 124 (I): HA 3.651 3.651 3.777 -0.126 RESID 124 (I): C 178.703 178.703 178.323 0.380 RESID 124 (I): CA 65.945 65.945 65.127 0.818 RESID 124 (I): H 8.204 8.204 8.139 0.065 RESID 125 (T): N 115.084 115.084 115.792 -0.708 RESID 125 (T): C 175.568 175.568 176.385 -0.817 RESID 125 (T): CA 67.872 67.872 66.380 1.492 RESID 125 (T): H 8.399 8.399 8.338 0.061 RESID 126 (L): N 125.011 125.011 122.804 2.207 RESID 126 (L): HA 4.085 4.085 4.556 -0.471 RESID 126 (L): C 178.559 178.559 178.231 0.328 RESID 126 (L): CA 58.843 58.843 58.097 0.746 RESID 126 (L): CB 41.421 41.421 41.917 -0.496 RESID 126 (L): H 8.728 8.728 8.221 0.507 RESID 127 (R): N 117.076 117.076 119.492 -2.416 RESID 127 (R): HA 3.929 3.929 4.086 -0.157 RESID 127 (R): C 177.984 177.984 178.652 -0.668 RESID 127 (R): CA 60.685 60.685 59.615 1.070 RESID 127 (R): CB 28.079 28.079 30.025 -1.946 RESID 127 (R): H 8.213 8.213 8.316 -0.103 RESID 128 (E): N 118.617 118.617 119.478 -0.861 RESID 128 (E): HA 4.147 4.147 4.185 -0.038 RESID 128 (E): C 181.150 181.150 179.278 1.872 RESID 128 (E): CA 59.508 59.508 59.018 0.490 RESID 128 (E): H 8.478 8.478 8.032 0.446 RESID 129 (F): N 119.267 119.267 120.045 -0.778 RESID 129 (F): HA 4.104 4.104 4.362 -0.258 RESID 129 (F): C 177.170 177.170 177.664 -0.494 RESID 129 (F): CA 63.694 63.694 61.331 2.363 RESID 129 (F): H 8.570 8.570 8.567 0.003 RESID 130 (F): N 118.739 118.739 120.642 -1.903 RESID 130 (F): HA 3.884 3.884 4.003 -0.119 RESID 130 (F): C 175.860 175.860 176.949 -1.089 RESID 130 (F): CA 62.819 62.819 62.024 0.795 RESID 130 (F): H 8.740 8.740 8.768 -0.028 RESID 131 (N): N 116.028 116.028 118.039 -2.011 RESID 131 (N): HA 4.373 4.373 4.176 0.197 RESID 131 (N): C 178.228 178.228 177.590 0.638 RESID 131 (N): CA 55.150 55.150 56.167 -1.017 RESID 131 (N): H 8.864 8.864 8.390 0.474 RESID 132 (A): N 120.922 120.922 122.073 -1.151 RESID 132 (A): HA 4.020 4.020 4.049 -0.029 RESID 132 (A): C 178.515 178.515 179.911 -1.396 RESID 132 (A): CA 54.924 54.924 54.816 0.108 RESID 132 (A): CB 18.441 18.441 18.434 0.007 RESID 132 (A): H 7.745 7.745 7.797 -0.052 RESID 133 (I): N 118.200 118.200 118.972 -0.772 RESID 133 (I): HA 3.235 3.235 3.664 -0.429 RESID 133 (I): C 180.606 180.606 177.693 2.913 RESID 133 (I): CA 65.215 65.215 63.946 1.269 RESID 133 (I): CB 38.291 38.291 37.979 0.312 RESID 133 (I): H 7.999 7.999 7.690 0.309 RESID 134 (I): N 122.564 122.564 120.229 2.335 RESID 134 (I): HA 3.788 3.788 3.620 0.168 RESID 134 (I): C 177.215 177.215 176.634 0.581 RESID 134 (I): CA 63.584 63.584 63.205 0.379 RESID 134 (I): CB 35.636 35.636 37.803 -2.167 RESID 134 (I): H 8.670 8.670 7.853 0.817 RESID 135 (A): N 119.989 119.989 121.252 -1.263 RESID 135 (A): HA 4.357 4.357 4.223 0.134 RESID 135 (A): C 177.786 177.786 178.707 -0.921 RESID 135 (A): CA 51.521 51.521 53.553 -2.032 RESID 135 (A): CB 18.839 18.839 19.334 -0.495 RESID 135 (A): H 6.898 6.898 7.909 -1.011 RESID 136 (G): N 107.682 107.682 104.030 3.652 RESID 136 (G): C 176.324 176.324 174.155 2.169 RESID 136 (G): CA 45.469 45.469 44.323 1.146 RESID 136 (G): H 7.913 7.913 7.706 0.207 RESID 137 (K): N 117.213 117.213 121.089 -3.876 RESID 137 (K): HA 4.004 4.004 3.673 0.331 RESID 137 (K): C 176.616 176.616 176.180 0.436 RESID 137 (K): CA 57.499 57.499 57.510 -0.011 RESID 137 (K): CB 30.927 30.927 31.173 -0.246 RESID 137 (K): H 8.312 8.312 8.025 0.287 RESID 138 (D): N 113.545 113.545 115.580 -2.035 RESID 138 (D): HA 3.061 3.061 3.652 -0.591 RESID 138 (D): C 174.698 174.698 177.091 -2.393 RESID 138 (D): CA 53.694 53.694 56.763 -3.069 RESID 138 (D): CB 36.008 36.008 39.999 -3.991 RESID 138 (D): H 8.465 8.465 7.876 0.589 RESID 139 (V): N 115.191 115.191 118.779 -3.588 RESID 139 (V): HA 3.886 3.886 3.717 0.169 RESID 139 (V): C 175.889 175.889 176.815 -0.926 RESID 139 (V): CA 62.793 62.793 64.553 -1.760 RESID 139 (V): CB 30.662 30.662 31.553 -0.891 RESID 139 (V): H 6.610 6.610 7.599 -0.989 RESID 140 (D): N 123.363 123.363 120.470 2.893 RESID 140 (D): C 175.234 175.234 175.599 -0.365 RESID 140 (D): CA 50.221 50.221 52.544 -2.322 RESID 140 (D): CB 42.254 42.254 42.082 0.172 RESID 140 (D): H 7.553 7.553 7.533 0.020 RESID 141 (P): HA 4.682 4.682 4.487 0.195 RESID 141 (P): C 178.678 178.678 178.019 0.659 RESID 141 (P): CA 64.532 64.532 64.624 -0.092 RESID 141 (P): CB 31.331 31.331 32.477 -1.145 RESID 142 (S): N 114.421 114.421 114.315 0.106 RESID 142 (S): HA 4.565 4.565 4.334 0.231 RESID 142 (S): C 176.524 176.524 176.561 -0.037 RESID 142 (S): CA 58.711 58.711 60.138 -1.427 RESID 142 (S): CB 62.783 62.783 62.090 0.693 RESID 142 (S): H 8.703 8.703 8.025 0.678 RESID 143 (W): N 123.598 123.598 123.343 0.255 RESID 143 (W): HA 4.136 4.136 4.323 -0.187 RESID 143 (W): C 177.113 177.113 176.915 0.198 RESID 143 (W): CA 59.803 59.803 59.704 0.099 RESID 143 (W): CB 26.364 26.364 28.021 -1.657 RESID 143 (W): H 8.374 8.374 8.009 0.365 RESID 144 (K): N 119.293 119.293 119.781 -0.488 RESID 144 (K): HA 2.719 2.719 2.884 -0.165 RESID 144 (K): C 177.243 177.243 177.931 -0.688 RESID 144 (K): CA 58.851 58.851 58.642 0.209 RESID 144 (K): CB 29.373 29.373 30.620 -1.247 RESID 144 (K): H 7.196 7.196 6.981 0.215 RESID 145 (K): N 116.440 116.440 119.979 -3.539 RESID 145 (K): HA 3.490 3.490 4.150 -0.660 RESID 145 (K): C 179.149 179.149 178.632 0.517 RESID 145 (K): CA 59.271 59.271 57.840 1.431 RESID 145 (K): CB 30.521 30.521 31.559 -1.038 RESID 145 (K): H 7.389 7.389 7.545 -0.156 RESID 146 (A): N 118.582 118.582 122.770 -4.188 RESID 146 (A): HA 3.932 3.932 4.063 -0.131 RESID 146 (A): C 179.968 179.968 179.724 0.244 RESID 146 (A): CA 54.241 54.241 55.081 -0.840 RESID 146 (A): CB 17.689 17.689 18.166 -0.477 RESID 146 (A): H 7.112 7.112 7.779 -0.667 RESID 147 (I): N 118.537 118.537 119.739 -1.202 RESID 147 (I): HA 3.642 3.642 3.549 0.093 RESID 147 (I): C 178.919 178.919 178.078 0.841 RESID 147 (I): CA 64.418 64.418 64.780 -0.362 RESID 147 (I): CB 36.519 36.519 37.232 -0.713 RESID 147 (I): H 6.734 6.734 7.931 -1.197 RESID 148 (Y): N 121.033 121.033 117.891 3.142 RESID 148 (Y): HA 4.489 4.489 4.068 0.421 RESID 148 (Y): C 178.348 178.348 178.402 -0.054 RESID 148 (Y): CA 57.389 57.389 59.463 -2.074 RESID 148 (Y): CB 35.280 35.280 36.977 -1.697 RESID 148 (Y): H 8.126 8.126 8.003 0.123 RESID 149 (K): N 114.484 114.484 120.357 -5.873 RESID 149 (K): C 178.051 178.051 178.889 -0.838 RESID 149 (K): CA 59.036 59.036 59.568 -0.532 RESID 149 (K): CB 31.575 31.575 32.619 -1.044 RESID 149 (K): H 7.364 7.364 7.826 -0.462 RESID 150 (V): N 117.812 117.812 116.316 1.496 RESID 150 (V): HA 3.770 3.770 3.689 0.081 RESID 150 (V): C 178.786 178.786 178.266 0.520 RESID 150 (V): CA 65.070 65.070 65.748 -0.677 RESID 150 (V): CB 29.515 29.515 31.718 -2.203 RESID 150 (V): H 7.254 7.254 7.922 -0.668 RESID 151 (I): N 117.884 117.884 115.437 2.447 RESID 151 (I): C 180.539 180.539 177.066 3.473 RESID 151 (I): CA 61.490 61.490 63.725 -2.235 RESID 151 (I): CB 33.994 33.994 37.805 -3.811 RESID 151 (I): H 8.154 8.154 7.953 0.201 RESID 152 (C): N 118.649 118.649 119.597 -0.948 RESID 152 (C): HA 4.153 4.153 4.532 -0.379 RESID 152 (C): C 174.888 174.888 175.419 -0.531 RESID 152 (C): CA 61.052 61.052 58.962 2.091 RESID 152 (C): CB 36.364 36.364 26.914 9.450 RESID 152 (C): H 8.711 8.711 8.052 0.659 RESID 153 (K): N 118.498 118.498 119.572 -1.074 RESID 153 (K): C 177.389 177.389 177.234 0.155 RESID 153 (K): CA 56.243 56.243 57.652 -1.409 RESID 153 (K): CB 31.343 31.343 32.401 -1.058 RESID 153 (K): H 6.782 6.782 7.861 -1.079 RESID 154 (L): N 117.318 117.318 119.021 -1.703 RESID 154 (L): HA 4.576 4.576 4.316 0.260 RESID 154 (L): C 177.161 177.161 177.289 -0.128 RESID 154 (L): CA 53.782 53.782 54.846 -1.064 RESID 154 (L): CB 40.881 40.881 42.319 -1.438 RESID 154 (L): H 7.616 7.616 7.248 0.368 RESID 155 (D): N 121.564 121.564 120.036 1.528 RESID 155 (D): C 177.094 177.094 176.100 0.994 RESID 155 (D): CA 55.732 55.732 54.959 0.773 RESID 155 (D): CB 40.139 40.139 41.125 -0.986 RESID 155 (D): H 7.582 7.582 7.849 -0.267 RESID 156 (S): N 117.352 117.352 113.573 3.779 RESID 156 (S): HA 4.818 4.818 4.796 0.021 RESID 156 (S): C 173.409 173.409 173.899 -0.490 RESID 156 (S): CA 57.073 57.073 56.733 0.340 RESID 156 (S): CB 65.150 65.150 66.684 -1.534 RESID 156 (S): H 8.846 8.846 8.241 0.605 RESID 157 (E): N 120.688 120.688 121.301 -0.613 RESID 157 (E): HA 4.038 4.038 4.583 -0.545 RESID 157 (E): C 176.332 176.332 176.947 -0.615 RESID 157 (E): CA 56.464 56.464 56.508 -0.044 RESID 157 (E): CB 29.206 29.206 30.736 -1.530 RESID 157 (E): H 8.356 8.356 8.718 -0.362 RESID 158 (V): N 126.906 126.906 114.798 12.108 RESID 158 (V): HA 3.449 3.449 4.373 -0.924 RESID 158 (V): C 176.382 176.382 174.924 1.458 RESID 158 (V): CA 59.584 59.584 59.430 0.154 RESID 158 (V): CB 31.160 31.160 30.951 0.208 RESID 158 (V): H 8.561 8.561 8.211 0.350 RESID 159 (P): HA 4.403 4.403 4.464 -0.061 RESID 159 (P): C 176.757 176.757 176.602 0.155 RESID 159 (P): CA 63.845 63.845 63.432 0.413 RESID 159 (P): CB 32.106 32.106 32.145 -0.039 RESID 160 (E): N 122.904 122.904 116.605 6.299 RESID 160 (E): HA 4.008 4.008 4.513 -0.505 RESID 160 (E): C 179.132 179.132 175.388 3.744 RESID 160 (E): CA 59.407 59.407 53.742 5.665 RESID 160 (E): CB 28.991 28.991 31.838 -2.848 RESID 160 (E): H 8.650 8.650 7.418 1.232 RESID 161 (I): N 119.782 119.782 119.504 0.278 RESID 161 (I): HA 4.146 4.146 4.200 -0.054 RESID 161 (I): C 176.176 176.176 174.854 1.322 RESID 161 (I): CA 62.034 62.034 60.332 1.702 RESID 161 (I): CB 37.113 37.113 40.098 -2.985 RESID 161 (I): H 8.448 8.448 8.091 0.357 RESID 162 (F): N 117.594 117.594 125.780 -8.186 RESID 162 (F): C 176.115 176.115 177.350 -1.235 RESID 162 (F): CA 61.009 61.009 60.704 0.305 RESID 162 (F): CB 38.394 38.394 38.666 -0.272 RESID 162 (F): H 8.145 8.145 8.710 -0.565 RESID 163 (K): N 116.083 116.083 118.378 -2.295 RESID 163 (K): C 178.196 178.196 176.401 1.795 RESID 163 (K): CA 58.136 58.136 58.122 0.014 RESID 163 (K): CB 31.694 31.694 32.818 -1.124 RESID 163 (K): H 8.232 8.232 8.024 0.208 RESID 164 (S): N 113.680 113.680 110.812 2.868 RESID 164 (S): CA 55.205 55.205 57.093 -1.888 RESID 164 (S): CB 63.265 63.265 64.121 -0.856 RESID 164 (S): H 7.708 7.708 7.608 0.100 RESID 165 (P): HA 4.580 4.580 4.444 0.136 RESID 165 (P): C 177.541 177.541 176.264 1.277 RESID 165 (P): CA 63.950 63.950 63.910 0.040 RESID 165 (P): CB 30.686 30.686 31.446 -0.760 RESID 166 (N): N 116.304 116.304 116.956 -0.652 RESID 166 (N): HA 5.029 5.029 3.996 1.033 RESID 166 (N): C 175.811 175.811 176.353 -0.542 RESID 166 (N): CA 51.962 51.962 54.435 -2.473 RESID 166 (N): CB 37.915 37.915 37.198 0.717 RESID 166 (N): H 8.216 8.216 8.451 -0.235 RESID 167 (C): N 116.078 116.078 119.614 -3.536 RESID 167 (C): HA 4.011 4.011 4.233 -0.222 RESID 167 (C): C 175.057 175.057 175.876 -0.819 RESID 167 (C): CA 59.816 59.816 60.971 -1.155 RESID 167 (C): CB 27.446 27.446 26.552 0.894 RESID 167 (C): H 7.246 7.246 7.855 -0.609 RESID 168 (L): N 120.082 120.082 120.178 -0.096 RESID 168 (L): HA 3.880 3.880 4.097 -0.217 RESID 168 (L): C 178.541 178.541 177.987 0.554 RESID 168 (L): CA 57.734 57.734 56.416 1.318 RESID 168 (L): CB 38.825 38.825 39.902 -1.077 RESID 168 (L): H 8.451 8.451 8.039 0.412 RESID 169 (Q): N 116.700 116.700 120.094 -3.394 RESID 169 (Q): HA 4.064 4.064 3.940 0.124 RESID 169 (Q): C 177.378 177.378 177.809 -0.431 RESID 169 (Q): CA 57.675 57.675 58.488 -0.813 RESID 169 (Q): CB 27.710 27.710 28.840 -1.130 RESID 169 (Q): H 7.665 7.665 7.669 -0.004 RESID 170 (E): N 116.701 116.701 119.368 -2.667 RESID 170 (E): HA 4.214 4.214 4.106 0.108 RESID 170 (E): C 177.730 177.730 178.421 -0.691 RESID 170 (E): CA 56.899 56.899 58.802 -1.903 RESID 170 (E): H 7.405 7.405 7.923 -0.518 RESID 171 (L): N 118.021 118.021 114.893 3.128 RESID 171 (L): HA 4.209 4.209 4.566 -0.357 RESID 171 (L): C 177.005 177.005 177.084 -0.079 RESID 171 (L): CA 55.870 55.870 54.928 0.942 RESID 171 (L): CB 43.680 43.680 42.115 1.565 RESID 171 (L): H 7.823 7.823 7.391 0.431 RESID 172 (L): N 117.580 117.580 122.224 -4.644 RESID 172 (L): HA 4.571 4.571 4.322 0.249 RESID 172 (L): C 176.411 176.411 175.985 0.426 RESID 172 (L): CA 53.972 53.972 55.215 -1.243 RESID 172 (L): CB 40.483 40.483 41.055 -0.572 RESID 172 (L): H 7.306 7.306 7.394 -0.088 RESID 173 (H): N 123.310 123.310 126.302 -2.992 RESID 173 (H): C 179.022 179.022 174.316 4.706 RESID 173 (H): CA 56.693 56.693 55.590 1.103 RESID 173 (H): CB 29.371 29.371 30.569 -1.198 RESID 173 (H): H 8.028 8.028 8.323 -0.295 N HA C CA CB H RESID 13 (M): -0.496 ----- -0.117 -1.194 0.584 -0.131 RESID 14 (Q): 1.164 -0.064 0.174 0.343 -0.772 -0.331 RESID 15 (E): 1.615 ----- 0.442 -0.730 -0.474 0.680 RESID 16 (G): -3.023 ----- -0.677 -0.472 ----- -0.678 RESID 17 (L): 0.569 ----- 1.527 -1.916 2.342 0.408 RESID 18 (S): 8.858 ----- ----- 0.709 -1.127 3.210 RESID 19 (P): ----- ----- -3.331 ----- ----- ----- RESID 20 (N): 5.238 ----- ----- ----- ----- -0.690 RESID 25 (A): ----- ----- ----- ----- -0.382 ----- RESID 26 (K): -0.855 ----- ----- -2.640 ----- -0.550 RESID 31 (Y): ----- 0.363 -1.844 1.460 ----- ----- RESID 32 (T): 1.467 -0.252 -4.240 -5.320 -0.014 0.712 RESID 33 (R): 2.575 ----- 0.455 -1.376 -1.181 1.106 RESID 34 (Y): -1.646 ----- ----- -2.581 ----- 0.492 RESID 35 (P): ----- ----- -0.022 ----- ----- ----- RESID 36 (S): -3.502 ----- 2.236 2.845 ----- -0.424 RESID 37 (S): 1.054 ----- 0.984 0.126 5.522 -0.028 RESID 38 (N): -4.584 -0.130 0.087 -0.292 -1.265 0.282 RESID 39 (M): 2.710 0.422 0.911 0.991 0.427 0.297 RESID 40 (L): -3.441 -0.167 -0.043 -0.218 -1.456 -0.020 RESID 41 (K): -0.281 -0.861 -0.388 -0.575 -1.514 -0.343 RESID 42 (T): -2.736 -0.069 -1.432 -1.267 -1.046 -0.754 RESID 43 (Y): -2.251 -0.135 -2.710 2.711 0.205 -0.059 RESID 44 (F): 5.979 0.131 -0.479 0.272 -0.931 -0.270 RESID 45 (S): -3.766 0.030 -1.088 0.185 -0.388 0.246 RESID 46 (D): -2.241 0.007 -1.658 -2.207 -2.697 1.576 RESID 47 (V): 0.001 0.256 -0.977 -1.546 1.083 0.300 RESID 48 (K): -1.291 0.329 -0.426 -2.936 -2.483 0.038 RESID 49 (F): 11.944 -0.430 0.687 2.660 1.434 0.976 RESID 50 (N): -5.952 ----- 0.945 0.155 ----- -1.066 RESID 51 (R): 0.875 ----- ----- -0.769 ----- -1.167 RESID 52 (C): 0.176 -0.144 1.056 -0.128 ----- -0.558 RESID 53 (I): 5.255 -0.123 0.467 -0.302 0.210 0.183 RESID 54 (T): ----- ----- -0.790 1.086 ----- ----- RESID 55 (S): -4.352 ----- ----- ----- ----- -0.192 RESID 56 (Q): ----- ----- 2.051 ----- ----- ----- RESID 57 (L): -4.051 1.398 0.030 -2.388 -4.719 0.804 RESID 58 (I): 4.414 1.021 -0.511 -2.803 -6.900 0.029 RESID 59 (K): -0.166 ----- -0.825 -1.470 7.439 -0.385 RESID 60 (W): -1.008 -0.610 -0.658 0.987 3.232 -0.677 RESID 61 (F): -0.539 0.330 ----- -2.114 ----- -0.696 RESID 62 (S): 6.621 ----- 1.262 -6.280 ----- 0.693 RESID 63 (N): -6.013 ----- -0.043 4.705 ----- -0.067 RESID 64 (F): -6.408 ----- ----- -4.819 ----- -1.205 RESID 65 (R): -4.158 ----- ----- -0.859 ----- -0.234 RESID 66 (E): 2.713 0.620 -4.502 0.213 ----- -0.345 RESID 67 (F): -8.086 ----- -2.359 1.056 ----- -0.719 RESID 68 (Y): 0.513 ----- -1.831 -0.318 ----- -1.239 RESID 69 (Y): -3.535 0.029 2.872 0.043 ----- 0.806 RESID 70 (I): 5.393 0.316 1.100 1.733 -1.042 0.366 RESID 71 (Q): -1.251 0.100 0.118 -0.825 ----- -0.419 RESID 72 (M): -0.976 -0.060 -1.051 -0.264 ----- -0.232 RESID 73 (E): -1.910 -0.152 -1.090 0.786 ----- -0.616 RESID 74 (K): -1.640 -0.128 0.585 1.143 ----- 0.364 RESID 75 (Y): -0.999 -0.207 0.631 4.215 ----- 0.593 RESID 76 (A): 2.847 0.069 -0.482 0.824 0.295 0.048 RESID 77 (R): -3.419 0.001 0.984 1.066 ----- 0.240 RESID 78 (Q): 0.837 -0.221 -0.838 -0.204 -0.845 0.086 RESID 79 (A): -1.794 0.225 -0.115 -0.243 -1.500 -0.185 RESID 80 (I): -0.405 0.204 3.097 -0.129 -0.558 -0.336 RESID 81 (N): 4.016 -0.044 -0.599 0.163 -0.955 0.204 RESID 82 (D): 1.953 -0.012 -0.377 0.238 -1.524 0.167 RESID 83 (G): -0.087 ----- -0.831 -0.384 ----- -0.086 RESID 84 (V): 3.000 0.101 0.107 -0.389 -1.373 0.469 RESID 85 (T): 7.530 0.664 1.443 -2.223 1.707 1.063 RESID 86 (S): 1.751 0.315 -0.738 -1.155 -1.277 -0.037 RESID 87 (T): 1.986 -0.045 0.610 0.956 -0.700 0.222 RESID 88 (E): -1.196 -0.294 0.445 0.382 0.019 -0.496 RESID 89 (E): -1.826 -0.212 -1.043 -0.297 -1.318 -0.171 RESID 90 (L): 1.332 0.271 -2.026 -2.382 -2.226 -0.153 RESID 91 (S): 3.975 0.126 -0.225 -1.311 1.863 0.240 RESID 92 (I): -1.805 -0.022 -2.241 0.965 -4.574 1.004 RESID 93 (T): 1.059 0.119 -0.593 -5.348 1.986 -1.447 RESID 94 (R): 0.794 -0.856 0.873 0.638 -1.517 -0.298 RESID 95 (D): -3.532 1.775 0.749 -1.449 1.306 -0.116 RESID 96 (C): -2.529 ----- -0.798 0.166 -1.456 -0.769 RESID 97 (E): 2.740 ----- 0.307 0.811 0.467 0.076 RESID 98 (L): -0.615 -0.516 -0.395 0.136 -1.923 1.028 RESID 99 (Y): 0.718 ----- -1.413 1.237 1.172 -0.372 RESID 100 (R): -1.826 ----- 0.154 0.220 -1.174 -0.187 RESID 101 (A): -1.186 -0.073 1.382 -0.080 -1.123 0.483 RESID 102 (L): -2.927 0.071 -0.971 -0.450 0.306 -0.530 RESID 103 (N): 1.054 ----- -0.296 0.992 -0.432 1.002 RESID 104 (M): -5.672 ----- ----- -2.000 -1.002 0.204 RESID 105 (H): -0.259 -0.444 -0.149 0.439 ----- -1.318 RESID 106 (Y): -3.105 ----- -1.133 -0.946 -0.678 -0.953 RESID 107 (N): 4.957 -0.602 -0.017 -2.045 -0.075 0.252 RESID 108 (K): 0.416 -0.272 0.287 0.393 -0.705 -1.095 RESID 109 (A): -0.144 -0.088 0.129 0.014 -1.187 0.623 RESID 110 (N): -3.803 -0.191 -0.459 -0.672 -0.135 0.304 RESID 111 (D): -7.690 0.031 -1.759 -2.591 -1.903 0.382 RESID 112 (F): 1.920 0.310 -2.122 -2.267 ----- -0.285 RESID 113 (E): 0.652 -0.303 -2.190 -0.870 ----- -1.188 RESID 114 (V): 14.187 -0.525 ----- -0.240 1.770 0.597 RESID 115 (P): ----- 0.261 -0.217 -1.216 -1.141 ----- RESID 116 (E): 0.922 ----- 0.180 -1.059 -0.782 -0.094 RESID 117 (R): -2.054 ----- -1.294 -2.031 -1.123 0.453 RESID 118 (F): -0.230 -0.273 -1.176 2.486 -0.545 -0.059 RESID 119 (L): -1.764 -0.402 -0.486 2.156 -1.022 -0.152 RESID 120 (E): -1.915 ----- 0.309 -0.208 -0.415 -0.709 RESID 121 (V): 0.887 0.073 1.445 0.376 -0.436 0.048 RESID 122 (A): 5.577 0.308 -1.058 -0.584 -1.521 1.011 RESID 123 (Q): 0.412 ----- -0.699 1.647 ----- 0.415 RESID 124 (I): 1.878 -0.126 0.380 0.818 ----- 0.065 RESID 125 (T): -0.708 ----- -0.817 1.492 ----- 0.061 RESID 126 (L): 2.207 -0.471 0.328 0.746 -0.496 0.507 RESID 127 (R): -2.416 -0.157 -0.668 1.070 -1.946 -0.103 RESID 128 (E): -0.861 -0.038 1.872 0.490 ----- 0.446 RESID 129 (F): -0.778 -0.258 -0.494 2.363 ----- 0.003 RESID 130 (F): -1.903 -0.119 -1.089 0.795 ----- -0.028 RESID 131 (N): -2.011 0.197 0.638 -1.017 ----- 0.474 RESID 132 (A): -1.151 -0.029 -1.396 0.108 0.007 -0.052 RESID 133 (I): -0.772 -0.429 2.913 1.269 0.312 0.309 RESID 134 (I): 2.335 0.168 0.581 0.379 -2.167 0.817 RESID 135 (A): -1.263 0.134 -0.921 -2.032 -0.495 -1.011 RESID 136 (G): 3.652 ----- 2.169 1.146 ----- 0.207 RESID 137 (K): -3.876 0.331 0.436 -0.011 -0.246 0.287 RESID 138 (D): -2.035 -0.591 -2.393 -3.069 -3.991 0.589 RESID 139 (V): -3.588 0.169 -0.926 -1.760 -0.891 -0.989 RESID 140 (D): 2.893 ----- -0.365 -2.322 0.172 0.020 RESID 141 (P): ----- 0.195 0.659 -0.092 -1.145 ----- RESID 142 (S): 0.106 0.231 -0.037 -1.427 0.693 0.678 RESID 143 (W): 0.255 -0.187 0.198 0.099 -1.657 0.365 RESID 144 (K): -0.488 -0.165 -0.688 0.209 -1.247 0.215 RESID 145 (K): -3.539 -0.660 0.517 1.431 -1.038 -0.156 RESID 146 (A): -4.188 -0.131 0.244 -0.840 -0.477 -0.667 RESID 147 (I): -1.202 0.093 0.841 -0.362 -0.713 -1.197 RESID 148 (Y): 3.142 0.421 -0.054 -2.074 -1.697 0.123 RESID 149 (K): -5.873 ----- -0.838 -0.532 -1.044 -0.462 RESID 150 (V): 1.496 0.081 0.520 -0.677 -2.203 -0.668 RESID 151 (I): 2.447 ----- 3.473 -2.235 -3.811 0.201 RESID 152 (C): -0.948 -0.379 -0.531 2.091 9.450 0.659 RESID 153 (K): -1.074 ----- 0.155 -1.409 -1.058 -1.079 RESID 154 (L): -1.703 0.260 -0.128 -1.064 -1.438 0.368 RESID 155 (D): 1.528 ----- 0.994 0.773 -0.986 -0.267 RESID 156 (S): 3.779 0.021 -0.490 0.340 -1.534 0.605 RESID 157 (E): -0.613 -0.545 -0.615 -0.044 -1.530 -0.362 RESID 158 (V): 12.108 -0.924 1.458 0.154 0.208 0.350 RESID 159 (P): ----- -0.061 0.155 0.413 -0.039 ----- RESID 160 (E): 6.299 -0.505 3.744 5.665 -2.848 1.232 RESID 161 (I): 0.278 -0.054 1.322 1.702 -2.985 0.357 RESID 162 (F): -8.186 ----- -1.235 0.305 -0.272 -0.565 RESID 163 (K): -2.295 ----- 1.795 0.014 -1.124 0.208 RESID 164 (S): 2.868 ----- ----- -1.888 -0.856 0.100 RESID 165 (P): ----- 0.136 1.277 0.040 -0.760 ----- RESID 166 (N): -0.652 1.033 -0.542 -2.473 0.717 -0.235 RESID 167 (C): -3.536 -0.222 -0.819 -1.155 0.894 -0.609 RESID 168 (L): -0.096 -0.217 0.554 1.318 -1.077 0.412 RESID 169 (Q): -3.394 0.124 -0.431 -0.813 -1.130 -0.004 RESID 170 (E): -2.667 0.108 -0.691 -1.903 ----- -0.518 RESID 171 (L): 3.128 -0.357 -0.079 0.942 1.565 0.431 RESID 172 (L): -4.644 0.249 0.426 -1.243 -0.572 -0.088 RESID 173 (H): -2.992 ----- 4.706 1.103 -1.198 -0.295 DATA CS_STAT_INFO N RMS: 3.623 ppm Count: 144 Average Difference: 0.119 +/- 3.633 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 104 Average Difference: 0.013 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 141 Average Difference: 0.074 +/- 1.373 ppm DATA CS_STAT_INFO CA RMS: 1.725 ppm Count: 148 Average Difference: 0.264 +/- 1.710 ppm DATA CS_STAT_INFO CB RMS: 2.071 ppm Count: 112 Average Difference: 0.596 +/- 1.992 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 144 Average Difference: -0.002 +/- 0.644 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 121.774 3.393 RESID 12 (A): C 177.566 177.566 176.856 0.710 RESID 12 (A): CA 52.067 52.067 51.559 0.508 RESID 12 (A): CB 18.456 18.456 21.016 -2.560 RESID 12 (A): H 8.311 8.311 8.355 -0.044 RESID 13 (M): N 119.278 119.278 122.472 -3.194 RESID 13 (M): C 176.325 176.325 175.894 0.431 RESID 13 (M): CA 54.992 54.992 54.727 0.265 RESID 13 (M): CB 32.308 32.308 31.302 1.006 RESID 13 (M): H 8.269 8.269 8.557 -0.288 RESID 14 (Q): N 120.869 120.869 122.512 -1.643 RESID 14 (Q): HA 4.399 4.399 4.687 -0.288 RESID 14 (Q): C 175.644 175.644 175.863 -0.219 RESID 14 (Q): CA 55.139 55.139 54.340 0.799 RESID 14 (Q): CB 29.051 29.051 31.369 -2.318 RESID 14 (Q): H 8.501 8.501 8.602 -0.101 RESID 15 (E): N 122.042 122.042 123.493 -1.451 RESID 15 (E): C 176.242 176.242 177.080 -0.838 RESID 15 (E): CA 56.064 56.064 55.981 0.083 RESID 15 (E): CB 29.302 29.302 29.038 0.264 RESID 15 (E): H 8.547 8.547 8.740 -0.193 RESID 16 (G): N 108.821 108.821 108.939 -0.118 RESID 16 (G): C 172.949 172.949 174.598 -1.649 RESID 16 (G): CA 44.227 44.227 45.353 -1.126 RESID 16 (G): H 8.100 8.100 8.410 -0.310 RESID 17 (L): N 120.315 120.315 121.726 -1.411 RESID 17 (L): C 177.334 177.334 176.507 0.827 RESID 17 (L): CA 53.544 53.544 53.730 -0.186 RESID 17 (L): CB 42.140 42.140 42.345 -0.205 RESID 17 (L): H 8.222 8.222 7.423 0.799 RESID 18 (S): N 126.547 126.547 120.587 5.960 RESID 18 (S): CA 56.851 56.851 56.881 -0.030 RESID 18 (S): CB 64.636 64.636 62.864 1.772 RESID 18 (S): H 11.627 11.627 8.937 2.690 RESID 19 (P): C 175.118 175.118 178.114 -2.996 RESID 20 (N): N 121.372 121.372 116.766 4.606 RESID 20 (N): H 8.172 8.172 8.944 -0.772 RESID 25 (A): CB 18.020 18.020 18.502 -0.482 RESID 26 (K): N 118.490 118.490 120.847 -2.357 RESID 26 (K): CA 56.146 56.146 58.929 -2.783 RESID 26 (K): H 6.794 6.794 7.743 -0.949 RESID 31 (Y): HA 4.398 4.398 4.981 -0.583 RESID 31 (Y): C 173.714 173.714 173.771 -0.057 RESID 31 (Y): CA 59.757 59.757 55.665 4.092 RESID 32 (T): N 111.928 111.928 113.794 -1.866 RESID 32 (T): HA 4.209 4.209 4.335 -0.127 RESID 32 (T): C 171.061 171.061 174.090 -3.029 RESID 32 (T): CA 56.905 56.905 61.623 -4.718 RESID 32 (T): CB 69.707 69.707 70.866 -1.159 RESID 32 (T): H 8.237 8.237 8.419 -0.182 RESID 33 (R): N 124.856 124.856 118.580 6.276 RESID 33 (R): C 176.451 176.451 174.972 1.479 RESID 33 (R): CA 55.627 55.627 55.839 -0.212 RESID 33 (R): CB 29.861 29.861 31.897 -2.036 RESID 33 (R): H 9.159 9.159 7.488 1.671 RESID 34 (Y): N 117.908 117.908 122.679 -4.771 RESID 34 (Y): CA 55.320 55.320 58.276 -2.956 RESID 34 (Y): H 8.995 8.995 8.855 0.140 RESID 35 (P): C 177.280 177.280 176.896 0.384 RESID 36 (S): N 116.410 116.410 121.497 -5.087 RESID 36 (S): C 178.938 178.938 176.106 2.832 RESID 36 (S): CA 64.815 64.815 61.782 3.033 RESID 36 (S): H 8.106 8.106 8.633 -0.527 RESID 37 (S): N 117.488 117.488 118.046 -0.558 RESID 37 (S): C 177.698 177.698 176.710 0.988 RESID 37 (S): CA 61.357 61.357 61.273 0.084 RESID 37 (S): CB 68.118 68.118 62.308 5.810 RESID 37 (S): H 8.169 8.169 8.431 -0.262 RESID 38 (N): N 115.638 115.638 121.221 -5.583 RESID 38 (N): HA 4.259 4.259 4.414 -0.155 RESID 38 (N): C 177.868 177.868 177.308 0.560 RESID 38 (N): CA 55.907 55.907 55.734 0.173 RESID 38 (N): CB 37.230 37.230 37.988 -0.758 RESID 38 (N): H 8.284 8.284 7.740 0.544 RESID 39 (M): N 121.352 121.352 118.745 2.607 RESID 39 (M): HA 4.170 4.170 3.278 0.892 RESID 39 (M): C 179.068 179.068 178.002 1.066 RESID 39 (M): CA 58.751 58.751 58.371 0.380 RESID 39 (M): CB 31.850 31.850 31.935 -0.085 RESID 39 (M): H 7.857 7.857 7.558 0.299 RESID 40 (L): N 118.936 118.936 122.045 -3.109 RESID 40 (L): HA 4.139 4.139 3.991 0.148 RESID 40 (L): C 178.700 178.700 178.602 0.098 RESID 40 (L): CA 58.455 58.455 58.692 -0.237 RESID 40 (L): CB 40.304 40.304 41.634 -1.330 RESID 40 (L): H 8.167 8.167 7.944 0.223 RESID 41 (K): N 116.791 116.791 117.640 -0.849 RESID 41 (K): HA 3.475 3.475 4.061 -0.586 RESID 41 (K): C 178.793 178.793 178.811 -0.018 RESID 41 (K): CA 59.161 59.161 59.556 -0.396 RESID 41 (K): CB 30.992 30.992 32.480 -1.488 RESID 41 (K): H 7.632 7.632 7.839 -0.207 RESID 42 (T): N 112.819 112.819 114.406 -1.587 RESID 42 (T): HA 4.230 4.230 4.124 0.106 RESID 42 (T): C 176.142 176.142 177.533 -1.391 RESID 42 (T): CA 65.107 65.107 66.245 -1.138 RESID 42 (T): CB 68.306 68.306 69.031 -0.725 RESID 42 (T): H 7.469 7.469 7.856 -0.387 RESID 43 (Y): N 118.565 118.565 120.216 -1.651 RESID 43 (Y): HA 4.204 4.204 4.341 -0.137 RESID 43 (Y): C 174.240 174.240 177.367 -3.127 RESID 43 (Y): CA 60.886 60.886 57.977 2.909 RESID 43 (Y): CB 38.165 38.165 38.146 0.019 RESID 43 (Y): H 7.978 7.978 7.673 0.305 RESID 44 (F): N 120.980 120.980 117.063 3.917 RESID 44 (F): HA 4.920 4.920 5.033 -0.113 RESID 44 (F): C 176.436 176.436 176.655 -0.219 RESID 44 (F): CA 56.672 56.672 55.023 1.649 RESID 44 (F): CB 36.570 36.570 36.845 -0.275 RESID 44 (F): H 7.955 7.955 7.948 0.007 RESID 45 (S): N 113.407 113.407 115.700 -2.293 RESID 45 (S): HA 4.373 4.373 4.430 -0.057 RESID 45 (S): C 174.424 174.424 175.500 -1.076 RESID 45 (S): CA 61.037 61.037 59.817 1.220 RESID 45 (S): CB 62.711 62.711 63.340 -0.629 RESID 45 (S): H 7.932 7.932 7.853 0.079 RESID 46 (D): N 118.099 118.099 121.329 -3.230 RESID 46 (D): HA 4.572 4.572 4.532 0.040 RESID 46 (D): C 174.866 174.866 176.406 -1.540 RESID 46 (D): CA 53.602 53.602 56.197 -2.595 RESID 46 (D): CB 38.992 38.992 41.016 -2.024 RESID 46 (D): H 9.889 9.889 8.590 1.299 RESID 47 (V): N 121.496 121.496 121.108 0.388 RESID 47 (V): HA 4.058 4.058 3.746 0.312 RESID 47 (V): C 174.676 174.676 175.577 -0.901 RESID 47 (V): CA 61.006 61.006 62.249 -1.243 RESID 47 (V): CB 32.110 32.110 31.562 0.548 RESID 47 (V): H 7.781 7.781 7.250 0.531 RESID 48 (K): N 126.100 126.100 128.199 -2.099 RESID 48 (K): HA 4.402 4.402 4.120 0.282 RESID 48 (K): C 175.564 175.564 176.189 -0.625 RESID 48 (K): CA 54.874 54.874 57.091 -2.217 RESID 48 (K): CB 30.189 30.189 32.741 -2.552 RESID 48 (K): H 8.245 8.245 8.490 -0.245 RESID 49 (F): N 125.341 125.341 115.280 10.061 RESID 49 (F): HA 3.813 3.813 4.148 -0.335 RESID 49 (F): C 175.708 175.708 174.366 1.342 RESID 49 (F): CA 60.861 60.861 58.118 2.743 RESID 49 (F): CB 38.616 38.616 36.781 1.835 RESID 49 (F): H 8.626 8.626 7.713 0.913 RESID 50 (N): N 115.408 115.408 119.391 -3.983 RESID 50 (N): C 176.072 176.072 176.042 0.030 RESID 50 (N): CA 51.730 51.730 51.468 0.262 RESID 50 (N): H 7.030 7.030 7.998 -0.968 RESID 51 (R): N 122.706 122.706 121.357 1.349 RESID 51 (R): CA 59.534 59.534 60.572 -1.038 RESID 51 (R): H 7.790 7.790 8.832 -1.042 RESID 52 (C): N 117.340 117.340 115.641 1.699 RESID 52 (C): HA 4.108 4.108 4.073 0.035 RESID 52 (C): C 178.200 178.200 177.122 1.078 RESID 52 (C): CA 61.143 61.143 62.175 -1.032 RESID 52 (C): H 7.681 7.681 8.219 -0.538 RESID 53 (I): N 122.321 122.321 117.999 4.322 RESID 53 (I): HA 3.588 3.588 3.685 -0.097 RESID 53 (I): C 177.492 177.492 177.278 0.214 RESID 53 (I): CA 64.109 64.109 63.899 0.210 RESID 53 (I): CB 37.603 37.603 37.349 0.255 RESID 53 (I): H 8.035 8.035 7.768 0.267 RESID 54 (T): C 175.903 175.903 176.694 -0.791 RESID 54 (T): CA 67.308 67.308 67.549 -0.242 RESID 55 (S): N 113.819 113.819 118.096 -4.277 RESID 55 (S): H 7.844 7.844 8.100 -0.256 RESID 56 (Q): C 179.792 179.792 177.657 2.135 RESID 57 (L): N 116.701 116.701 121.073 -4.372 RESID 57 (L): HA 4.519 4.519 3.212 1.307 RESID 57 (L): C 178.775 178.775 178.278 0.497 RESID 57 (L): CA 55.232 55.232 57.503 -2.271 RESID 57 (L): CB 37.131 37.131 41.654 -4.523 RESID 57 (L): H 8.267 8.267 7.663 0.604 RESID 58 (I): N 122.522 122.522 118.659 3.863 RESID 58 (I): HA 4.640 4.640 3.397 1.243 RESID 58 (I): C 177.380 177.380 177.892 -0.512 RESID 58 (I): CA 62.163 62.163 65.489 -3.326 RESID 58 (I): CB 30.657 30.657 37.543 -6.886 RESID 58 (I): H 8.111 8.111 8.208 -0.097 RESID 59 (K): N 121.002 121.002 120.011 0.991 RESID 59 (K): C 177.600 177.600 178.837 -1.237 RESID 59 (K): CA 57.570 57.570 60.007 -2.437 RESID 59 (K): CB 39.101 39.101 32.338 6.763 RESID 59 (K): H 7.432 7.432 7.723 -0.291 RESID 60 (W): N 118.679 118.679 119.971 -1.292 RESID 60 (W): HA 3.739 3.739 4.327 -0.588 RESID 60 (W): C 178.246 178.246 179.269 -1.023 RESID 60 (W): CA 59.818 59.818 58.561 1.257 RESID 60 (W): CB 31.851 31.851 28.442 3.409 RESID 60 (W): H 7.565 7.565 8.112 -0.547 RESID 61 (F): N 118.005 118.005 116.653 1.352 RESID 61 (F): HA 3.882 3.882 3.697 0.185 RESID 61 (F): CA 60.054 60.054 60.449 -0.395 RESID 61 (F): H 7.819 7.819 8.825 -1.006 RESID 62 (S): N 121.144 121.144 115.105 6.039 RESID 62 (S): C 177.840 177.840 176.708 1.132 RESID 62 (S): CA 55.892 55.892 60.769 -4.877 RESID 62 (S): H 8.878 8.878 8.415 0.464 RESID 63 (N): N 115.303 115.303 121.323 -6.020 RESID 63 (N): C 177.222 177.222 177.089 0.133 RESID 63 (N): CA 60.467 60.467 56.058 4.409 RESID 63 (N): H 8.001 8.001 7.985 0.016 RESID 64 (F): N 112.571 112.571 119.335 -6.764 RESID 64 (F): CA 56.453 56.453 61.714 -5.261 RESID 64 (F): H 7.082 7.082 8.200 -1.118 RESID 65 (R): N 116.695 116.695 119.540 -2.845 RESID 65 (R): CA 59.590 59.590 59.995 -0.405 RESID 65 (R): H 8.091 8.091 8.035 0.056 RESID 66 (E): N 121.653 121.653 119.019 2.634 RESID 66 (E): HA 4.739 4.739 4.079 0.660 RESID 66 (E): C 174.621 174.621 179.062 -4.441 RESID 66 (E): CA 59.583 59.583 59.456 0.127 RESID 66 (E): H 7.597 7.597 7.749 -0.152 RESID 67 (F): N 111.578 111.578 118.664 -7.086 RESID 67 (F): C 176.164 176.164 178.003 -1.839 RESID 67 (F): CA 61.156 61.156 60.365 0.791 RESID 67 (F): H 7.067 7.067 8.227 -1.160 RESID 68 (Y): N 119.370 119.370 119.951 -0.581 RESID 68 (Y): C 176.844 176.844 178.368 -1.524 RESID 68 (Y): CA 61.758 61.758 61.320 0.438 RESID 68 (Y): H 7.442 7.442 8.196 -0.754 RESID 69 (Y): N 116.047 116.047 119.911 -3.864 RESID 69 (Y): HA 4.086 4.086 4.193 -0.107 RESID 69 (Y): C 180.328 180.328 177.748 2.580 RESID 69 (Y): CA 61.528 61.528 61.770 -0.242 RESID 69 (Y): H 9.127 9.127 8.488 0.639 RESID 70 (I): N 124.738 124.738 118.404 6.334 RESID 70 (I): HA 3.828 3.828 3.553 0.275 RESID 70 (I): C 179.585 179.585 178.543 1.042 RESID 70 (I): CA 65.787 65.787 64.082 1.705 RESID 70 (I): CB 36.435 36.435 36.768 -0.333 RESID 70 (I): H 8.631 8.631 8.382 0.249 RESID 71 (Q): N 117.940 117.940 118.747 -0.807 RESID 71 (Q): HA 3.826 3.826 3.837 -0.011 RESID 71 (Q): C 178.192 178.192 178.534 -0.342 RESID 71 (Q): CA 57.779 57.779 58.359 -0.580 RESID 71 (Q): H 7.738 7.738 8.448 -0.710 RESID 72 (M): N 117.353 117.353 117.900 -0.547 RESID 72 (M): HA 4.112 4.112 4.269 -0.157 RESID 72 (M): C 177.203 177.203 178.530 -1.327 RESID 72 (M): CA 57.272 57.272 56.782 0.490 RESID 72 (M): H 7.844 7.844 8.077 -0.233 RESID 73 (E): N 117.858 117.858 120.308 -2.450 RESID 73 (E): HA 3.572 3.572 3.603 -0.031 RESID 73 (E): C 177.344 177.344 178.608 -1.264 RESID 73 (E): CA 60.324 60.324 59.387 0.937 RESID 73 (E): H 7.503 7.503 7.933 -0.430 RESID 74 (K): N 118.716 118.716 119.454 -0.738 RESID 74 (K): HA 3.867 3.867 4.033 -0.166 RESID 74 (K): C 180.077 180.077 179.614 0.463 RESID 74 (K): CA 59.754 59.754 58.683 1.071 RESID 74 (K): H 7.912 7.912 7.809 0.103 RESID 75 (Y): N 117.309 117.309 118.773 -1.464 RESID 75 (Y): HA 4.085 4.085 4.722 -0.637 RESID 75 (Y): C 178.874 178.874 178.671 0.203 RESID 75 (Y): CA 63.306 63.306 58.771 4.535 RESID 75 (Y): H 8.421 8.421 7.989 0.432 RESID 76 (A): N 125.392 125.392 122.345 3.047 RESID 76 (A): HA 4.221 4.221 4.197 0.024 RESID 76 (A): C 178.850 178.850 179.331 -0.481 RESID 76 (A): CA 56.280 56.280 55.587 0.693 RESID 76 (A): CB 18.687 18.687 18.429 0.258 RESID 76 (A): H 8.553 8.553 8.489 0.064 RESID 77 (R): N 115.067 115.067 118.592 -3.525 RESID 77 (R): HA 3.935 3.935 3.934 0.001 RESID 77 (R): C 179.341 179.341 178.216 1.125 RESID 77 (R): CA 60.499 60.499 59.058 1.441 RESID 77 (R): H 8.471 8.471 8.146 0.325 RESID 78 (Q): N 120.107 120.107 119.907 0.200 RESID 78 (Q): HA 3.921 3.921 4.069 -0.148 RESID 78 (Q): C 177.289 177.289 178.070 -0.781 RESID 78 (Q): CA 58.619 58.619 59.116 -0.497 RESID 78 (Q): CB 27.752 27.752 28.659 -0.907 RESID 78 (Q): H 8.142 8.142 8.333 -0.191 RESID 79 (A): N 120.809 120.809 122.405 -1.596 RESID 79 (A): HA 4.308 4.308 4.134 0.174 RESID 79 (A): C 179.924 179.924 179.868 0.056 RESID 79 (A): CA 54.970 54.970 55.271 -0.301 RESID 79 (A): CB 17.064 17.064 18.677 -1.613 RESID 79 (A): H 7.811 7.811 7.962 -0.151 RESID 80 (I): N 118.524 118.524 119.165 -0.641 RESID 80 (I): HA 3.894 3.894 3.520 0.374 RESID 80 (I): C 181.268 181.268 178.295 2.973 RESID 80 (I): CA 64.841 64.841 63.718 1.123 RESID 80 (I): CB 37.125 37.125 36.417 0.708 RESID 80 (I): H 7.837 7.837 8.072 -0.235 RESID 81 (N): N 121.233 121.233 117.280 3.953 RESID 81 (N): HA 4.398 4.398 4.416 -0.018 RESID 81 (N): C 176.546 176.546 177.619 -1.073 RESID 81 (N): CA 55.892 55.892 55.819 0.073 RESID 81 (N): CB 37.603 37.603 38.740 -1.137 RESID 81 (N): H 8.262 8.262 8.104 0.158 RESID 82 (D): N 119.240 119.240 118.421 0.819 RESID 82 (D): HA 4.666 4.666 4.499 0.167 RESID 82 (D): C 176.767 176.767 177.426 -0.659 RESID 82 (D): CA 54.771 54.771 54.899 -0.128 RESID 82 (D): CB 40.121 40.121 41.898 -1.777 RESID 82 (D): H 8.316 8.316 8.121 0.195 RESID 83 (G): N 106.913 106.913 108.124 -1.211 RESID 83 (G): C 174.601 174.601 175.631 -1.030 RESID 83 (G): CA 45.214 45.214 45.185 0.028 RESID 83 (G): H 7.810 7.810 7.908 -0.098 RESID 84 (V): N 122.981 122.981 118.638 4.343 RESID 84 (V): HA 3.850 3.850 3.824 0.026 RESID 84 (V): C 177.265 177.265 177.323 -0.058 RESID 84 (V): CA 64.270 64.270 64.624 -0.354 RESID 84 (V): CB 30.471 30.471 31.660 -1.189 RESID 84 (V): H 8.157 8.157 7.937 0.220 RESID 85 (T): N 115.232 115.232 111.504 3.728 RESID 85 (T): HA 4.716 4.716 4.351 0.365 RESID 85 (T): C 174.489 174.489 172.975 1.514 RESID 85 (T): CA 61.618 61.618 63.953 -2.335 RESID 85 (T): CB 70.081 70.081 68.799 1.282 RESID 85 (T): H 8.890 8.890 8.341 0.549 RESID 86 (S): N 117.009 117.009 114.630 2.379 RESID 86 (S): HA 5.046 5.046 4.514 0.532 RESID 86 (S): C 174.473 174.473 174.581 -0.108 RESID 86 (S): CA 55.922 55.922 57.482 -1.560 RESID 86 (S): CB 64.385 64.385 65.100 -0.715 RESID 86 (S): H 7.704 7.704 7.611 0.093 RESID 87 (T): N 118.634 118.634 117.010 1.624 RESID 87 (T): HA 4.065 4.065 3.974 0.091 RESID 87 (T): C 176.047 176.047 175.812 0.235 RESID 87 (T): CA 64.983 64.983 64.577 0.406 RESID 87 (T): CB 68.045 68.045 68.465 -0.420 RESID 87 (T): H 8.711 8.711 8.519 0.192 RESID 88 (E): N 117.889 117.889 120.139 -2.250 RESID 88 (E): HA 3.881 3.881 4.049 -0.168 RESID 88 (E): C 177.146 177.146 177.193 -0.047 RESID 88 (E): CA 57.814 57.814 58.493 -0.679 RESID 88 (E): CB 28.050 28.050 28.644 -0.594 RESID 88 (E): H 8.152 8.152 8.653 -0.501 RESID 89 (E): N 115.617 115.617 117.259 -1.642 RESID 89 (E): HA 4.149 4.149 4.250 -0.101 RESID 89 (E): C 176.192 176.192 177.362 -1.170 RESID 89 (E): CA 56.133 56.133 56.435 -0.302 RESID 89 (E): CB 29.415 29.415 30.540 -1.125 RESID 89 (E): H 7.311 7.311 7.461 -0.150 RESID 90 (L): N 120.870 120.870 120.004 0.866 RESID 90 (L): HA 4.439 4.439 4.368 0.071 RESID 90 (L): C 175.267 175.267 177.478 -2.211 RESID 90 (L): CA 53.504 53.504 54.731 -1.227 RESID 90 (L): CB 40.479 40.479 42.658 -2.179 RESID 90 (L): H 7.311 7.311 7.557 -0.246 RESID 91 (S): N 118.376 118.376 115.426 2.950 RESID 91 (S): HA 4.747 4.747 4.526 0.221 RESID 91 (S): C 173.332 173.332 173.330 0.002 RESID 91 (S): CA 56.314 56.314 58.054 -1.740 RESID 91 (S): CB 64.615 64.615 61.113 3.502 RESID 91 (S): H 8.221 8.221 8.361 -0.140 RESID 92 (I): N 122.247 122.247 121.819 0.428 RESID 92 (I): HA 4.537 4.537 4.377 0.160 RESID 92 (I): C 174.059 174.059 176.149 -2.090 RESID 92 (I): CA 59.881 59.881 58.145 1.736 RESID 92 (I): CB 37.820 37.820 40.464 -2.644 RESID 92 (I): H 8.570 8.570 7.463 1.107 RESID 93 (T): N 116.069 116.069 119.631 -3.562 RESID 93 (T): HA 4.580 4.580 4.142 0.438 RESID 93 (T): C 175.049 175.049 174.212 0.837 RESID 93 (T): CA 58.988 58.988 64.188 -5.200 RESID 93 (T): CB 71.362 71.362 67.835 3.527 RESID 93 (T): H 7.224 7.224 8.588 -1.363 RESID 94 (R): N 116.595 116.595 126.608 -10.013 RESID 94 (R): HA 3.077 3.077 4.587 -1.510 RESID 94 (R): C 175.076 175.076 174.727 0.349 RESID 94 (R): CA 57.119 57.119 53.409 3.710 RESID 94 (R): CB 27.838 27.838 30.772 -2.934 RESID 94 (R): H 8.596 8.596 7.979 0.617 RESID 95 (D): N 113.735 113.735 124.963 -11.228 RESID 95 (D): HA 4.765 4.765 3.680 1.085 RESID 95 (D): C 175.876 175.876 177.201 -1.325 RESID 95 (D): CA 53.156 53.156 56.364 -3.208 RESID 95 (D): CB 41.166 41.166 41.013 0.153 RESID 95 (D): H 7.607 7.607 8.562 -0.955 RESID 96 (C): N 116.012 116.012 120.473 -4.461 RESID 96 (C): C 174.361 174.361 175.409 -1.048 RESID 96 (C): CA 56.562 56.562 62.703 -6.141 RESID 96 (C): CB 29.416 29.416 27.160 2.256 RESID 96 (C): H 7.094 7.094 8.403 -1.309 RESID 97 (E): N 123.087 123.087 119.933 3.154 RESID 97 (E): C 178.748 178.748 178.762 -0.014 RESID 97 (E): CA 59.912 59.912 59.400 0.512 RESID 97 (E): CB 29.195 29.195 29.715 -0.520 RESID 97 (E): H 9.003 9.003 7.648 1.355 RESID 98 (L): N 120.942 120.942 120.187 0.755 RESID 98 (L): HA 3.614 3.614 4.134 -0.520 RESID 98 (L): C 177.796 177.796 178.586 -0.790 RESID 98 (L): CA 58.090 58.090 56.899 1.191 RESID 98 (L): CB 39.778 39.778 41.837 -2.059 RESID 98 (L): H 8.656 8.656 8.094 0.562 RESID 99 (Y): N 118.313 118.313 118.596 -0.283 RESID 99 (Y): C 177.077 177.077 178.045 -0.968 RESID 99 (Y): CA 62.622 62.622 60.879 1.743 RESID 99 (Y): CB 38.742 38.742 37.677 1.065 RESID 99 (Y): H 7.522 7.522 7.902 -0.380 RESID 100 (R): N 118.101 118.101 116.976 1.125 RESID 100 (R): C 178.616 178.616 178.333 0.283 RESID 100 (R): CA 59.915 59.915 56.411 3.504 RESID 100 (R): CB 29.100 29.100 29.356 -0.256 RESID 100 (R): H 8.243 8.243 8.591 -0.348 RESID 101 (A): N 120.972 120.972 124.334 -3.362 RESID 101 (A): HA 4.145 4.145 4.065 0.080 RESID 101 (A): C 181.359 181.359 179.018 2.341 RESID 101 (A): CA 55.057 55.057 55.132 -0.075 RESID 101 (A): CB 17.543 17.543 18.376 -0.833 RESID 101 (A): H 8.352 8.352 8.065 0.287 RESID 102 (L): N 115.683 115.683 117.463 -1.780 RESID 102 (L): HA 4.333 4.333 3.611 0.722 RESID 102 (L): C 178.583 178.583 179.212 -0.629 RESID 102 (L): CA 57.634 57.634 57.094 0.540 RESID 102 (L): CB 41.716 41.716 41.073 0.643 RESID 102 (L): H 7.960 7.960 8.073 -0.113 RESID 103 (N): N 118.957 118.957 118.648 0.309 RESID 103 (N): C 177.470 177.470 177.404 0.066 RESID 103 (N): CA 56.974 56.974 56.346 0.628 RESID 103 (N): CB 38.140 38.140 38.418 -0.278 RESID 103 (N): H 9.301 9.301 8.038 1.263 RESID 104 (M): N 113.763 113.763 117.268 -3.505 RESID 104 (M): CA 57.362 57.362 58.183 -0.821 RESID 104 (M): CB 31.895 31.895 32.884 -0.989 RESID 104 (M): H 8.332 8.332 7.824 0.508 RESID 105 (H): N 116.024 116.024 117.506 -1.482 RESID 105 (H): HA 3.764 3.764 4.497 -0.733 RESID 105 (H): C 176.939 176.939 176.431 0.508 RESID 105 (H): CA 59.069 59.069 59.134 -0.065 RESID 105 (H): H 7.156 7.156 8.190 -1.034 RESID 106 (Y): N 113.161 113.161 116.615 -3.454 RESID 106 (Y): C 173.767 173.767 175.981 -2.214 RESID 106 (Y): CA 58.488 58.488 58.781 -0.293 RESID 106 (Y): CB 38.225 38.225 39.659 -1.434 RESID 106 (Y): H 7.204 7.204 8.023 -0.819 RESID 107 (N): N 118.875 118.875 116.341 2.534 RESID 107 (N): HA 3.922 3.922 5.009 -1.087 RESID 107 (N): C 175.815 175.815 174.288 1.527 RESID 107 (N): CA 51.233 51.233 51.419 -0.186 RESID 107 (N): CB 38.142 38.142 40.533 -2.391 RESID 107 (N): H 8.127 8.127 8.084 0.043 RESID 108 (K): N 122.850 122.850 119.655 3.195 RESID 108 (K): HA 3.954 3.954 4.433 -0.479 RESID 108 (K): C 177.586 177.586 176.609 0.977 RESID 108 (K): CA 59.749 59.749 57.322 2.427 RESID 108 (K): CB 31.498 31.498 32.965 -1.467 RESID 108 (K): H 7.772 7.772 8.602 -0.830 RESID 109 (A): N 118.054 118.054 120.061 -2.007 RESID 109 (A): HA 4.137 4.137 4.478 -0.341 RESID 109 (A): C 177.889 177.889 176.977 0.912 RESID 109 (A): CA 52.299 52.299 51.408 0.891 RESID 109 (A): CB 17.787 17.787 20.489 -2.702 RESID 109 (A): H 8.307 8.307 7.837 0.470 RESID 110 (N): N 115.542 115.542 117.689 -2.147 RESID 110 (N): HA 4.480 4.480 4.508 -0.028 RESID 110 (N): C 174.277 174.277 174.652 -0.375 RESID 110 (N): CA 53.504 53.504 53.683 -0.179 RESID 110 (N): CB 37.283 37.283 37.630 -0.347 RESID 110 (N): H 8.353 8.353 8.275 0.078 RESID 111 (D): N 114.692 114.692 119.901 -5.209 RESID 111 (D): HA 4.485 4.485 4.315 0.170 RESID 111 (D): C 174.868 174.868 175.222 -0.354 RESID 111 (D): CA 53.227 53.227 55.940 -2.713 RESID 111 (D): CB 39.228 39.228 41.114 -1.886 RESID 111 (D): H 8.297 8.297 8.674 -0.377 RESID 112 (F): N 120.927 120.927 119.324 1.603 RESID 112 (F): HA 4.752 4.752 4.657 0.095 RESID 112 (F): C 174.633 174.633 174.913 -0.280 RESID 112 (F): CA 56.346 56.346 56.847 -0.501 RESID 112 (F): H 7.784 7.784 7.829 -0.045 RESID 113 (E): N 128.111 128.111 125.231 2.880 RESID 113 (E): HA 4.011 4.011 4.369 -0.358 RESID 113 (E): C 173.502 173.502 176.341 -2.839 RESID 113 (E): CA 55.100 55.100 55.182 -0.082 RESID 113 (E): H 7.752 7.752 8.777 -1.025 RESID 114 (V): N 129.326 129.326 121.801 7.525 RESID 114 (V): HA 3.241 3.241 3.138 0.103 RESID 114 (V): CA 60.838 60.838 60.442 0.396 RESID 114 (V): CB 32.609 32.609 30.743 1.866 RESID 114 (V): H 8.008 8.008 7.492 0.516 RESID 115 (P): HA 4.429 4.429 4.622 -0.193 RESID 115 (P): C 177.421 177.421 177.617 -0.196 RESID 115 (P): CA 61.882 61.882 61.598 0.284 RESID 115 (P): CB 30.974 30.974 32.797 -1.823 RESID 116 (E): N 123.936 123.936 119.660 4.276 RESID 116 (E): C 179.034 179.034 178.933 0.101 RESID 116 (E): CA 58.913 58.913 60.306 -1.393 RESID 116 (E): CB 28.378 28.378 28.854 -0.476 RESID 116 (E): H 8.757 8.757 8.765 -0.008 RESID 117 (R): N 116.943 116.943 119.164 -2.221 RESID 117 (R): C 177.570 177.570 178.787 -1.217 RESID 117 (R): CA 57.033 57.033 59.134 -2.101 RESID 117 (R): CB 28.172 28.172 29.027 -0.855 RESID 117 (R): H 8.733 8.733 8.352 0.381 RESID 118 (F): N 117.528 117.528 118.233 -0.705 RESID 118 (F): HA 4.137 4.137 4.397 -0.260 RESID 118 (F): C 176.992 176.992 178.177 -1.185 RESID 118 (F): CA 61.627 61.627 61.080 0.547 RESID 118 (F): CB 37.386 37.386 38.383 -0.997 RESID 118 (F): H 7.606 7.606 8.046 -0.440 RESID 119 (L): N 118.483 118.483 118.475 0.008 RESID 119 (L): HA 3.684 3.684 4.099 -0.415 RESID 119 (L): C 178.802 178.802 179.001 -0.199 RESID 119 (L): CA 59.875 59.875 56.832 3.043 RESID 119 (L): CB 39.453 39.453 40.210 -0.757 RESID 119 (L): H 7.248 7.248 7.728 -0.480 RESID 120 (E): N 117.870 117.870 121.396 -3.526 RESID 120 (E): C 179.932 179.932 179.159 0.773 RESID 120 (E): CA 59.150 59.150 59.619 -0.469 RESID 120 (E): CB 28.878 28.878 29.891 -1.013 RESID 120 (E): H 7.423 7.423 8.409 -0.986 RESID 121 (V): N 120.777 120.777 119.893 0.884 RESID 121 (V): HA 3.545 3.545 3.770 -0.225 RESID 121 (V): C 179.302 179.302 178.414 0.888 RESID 121 (V): CA 66.875 66.875 66.044 0.830 RESID 121 (V): CB 30.823 30.823 30.969 -0.146 RESID 121 (V): H 8.313 8.313 8.196 0.117 RESID 122 (A): N 127.029 127.029 122.945 4.084 RESID 122 (A): HA 4.251 4.251 4.325 -0.074 RESID 122 (A): C 178.366 178.366 179.706 -1.340 RESID 122 (A): CA 54.748 54.748 55.421 -0.673 RESID 122 (A): CB 16.565 16.565 18.814 -2.249 RESID 122 (A): H 8.896 8.896 8.398 0.498 RESID 123 (Q): N 119.887 119.887 118.253 1.634 RESID 123 (Q): C 177.908 177.908 178.614 -0.706 RESID 123 (Q): CA 60.671 60.671 58.578 2.093 RESID 123 (Q): H 8.349 8.349 8.071 0.278 RESID 124 (I): N 120.632 120.632 120.845 -0.213 RESID 124 (I): HA 3.651 3.651 3.856 -0.205 RESID 124 (I): C 178.703 178.703 178.404 0.299 RESID 124 (I): CA 65.945 65.945 64.986 0.959 RESID 124 (I): H 8.204 8.204 8.403 -0.199 RESID 125 (T): N 115.084 115.084 115.921 -0.837 RESID 125 (T): C 175.568 175.568 176.167 -0.599 RESID 125 (T): CA 67.872 67.872 66.596 1.276 RESID 125 (T): H 8.399 8.399 8.091 0.308 RESID 126 (L): N 125.011 125.011 122.215 2.796 RESID 126 (L): HA 4.085 4.085 4.448 -0.363 RESID 126 (L): C 178.559 178.559 178.223 0.336 RESID 126 (L): CA 58.843 58.843 58.160 0.683 RESID 126 (L): CB 41.421 41.421 41.852 -0.431 RESID 126 (L): H 8.728 8.728 8.194 0.534 RESID 127 (R): N 117.076 117.076 119.444 -2.368 RESID 127 (R): HA 3.929 3.929 3.932 -0.003 RESID 127 (R): C 177.984 177.984 178.541 -0.557 RESID 127 (R): CA 60.685 60.685 60.064 0.621 RESID 127 (R): CB 28.079 28.079 30.046 -1.967 RESID 127 (R): H 8.213 8.213 8.130 0.083 RESID 128 (E): N 118.617 118.617 119.383 -0.766 RESID 128 (E): HA 4.147 4.147 4.171 -0.024 RESID 128 (E): C 181.150 181.150 179.443 1.707 RESID 128 (E): CA 59.508 59.508 59.328 0.180 RESID 128 (E): H 8.478 8.478 8.093 0.385 RESID 129 (F): N 119.267 119.267 120.194 -0.927 RESID 129 (F): HA 4.104 4.104 4.481 -0.377 RESID 129 (F): C 177.170 177.170 177.798 -0.628 RESID 129 (F): CA 63.694 63.694 61.148 2.546 RESID 129 (F): H 8.570 8.570 8.341 0.229 RESID 130 (F): N 118.739 118.739 120.044 -1.305 RESID 130 (F): HA 3.884 3.884 3.991 -0.107 RESID 130 (F): C 175.860 175.860 177.267 -1.407 RESID 130 (F): CA 62.819 62.819 62.221 0.598 RESID 130 (F): H 8.740 8.740 8.782 -0.042 RESID 131 (N): N 116.028 116.028 117.956 -1.928 RESID 131 (N): HA 4.373 4.373 4.431 -0.058 RESID 131 (N): C 178.228 178.228 177.698 0.530 RESID 131 (N): CA 55.150 55.150 56.596 -1.446 RESID 131 (N): H 8.864 8.864 8.469 0.395 RESID 132 (A): N 120.922 120.922 123.552 -2.630 RESID 132 (A): HA 4.020 4.020 4.113 -0.093 RESID 132 (A): C 178.515 178.515 179.809 -1.294 RESID 132 (A): CA 54.924 54.924 55.184 -0.260 RESID 132 (A): CB 18.441 18.441 18.641 -0.200 RESID 132 (A): H 7.745 7.745 7.947 -0.202 RESID 133 (I): N 118.200 118.200 120.143 -1.943 RESID 133 (I): HA 3.235 3.235 3.867 -0.632 RESID 133 (I): C 180.606 180.606 178.351 2.255 RESID 133 (I): CA 65.215 65.215 64.549 0.666 RESID 133 (I): CB 38.291 38.291 37.687 0.605 RESID 133 (I): H 7.999 7.999 7.984 0.015 RESID 134 (I): N 122.564 122.564 120.082 2.482 RESID 134 (I): HA 3.788 3.788 3.585 0.203 RESID 134 (I): C 177.215 177.215 177.013 0.202 RESID 134 (I): CA 63.584 63.584 63.856 -0.272 RESID 134 (I): CB 35.636 35.636 37.506 -1.870 RESID 134 (I): H 8.670 8.670 7.860 0.810 RESID 135 (A): N 119.989 119.989 120.675 -0.686 RESID 135 (A): HA 4.357 4.357 4.175 0.182 RESID 135 (A): C 177.786 177.786 178.281 -0.495 RESID 135 (A): CA 51.521 51.521 52.907 -1.386 RESID 135 (A): CB 18.839 18.839 19.645 -0.806 RESID 135 (A): H 6.898 6.898 7.797 -0.899 RESID 136 (G): N 107.682 107.682 106.281 1.401 RESID 136 (G): C 176.324 176.324 175.220 1.104 RESID 136 (G): CA 45.469 45.469 45.118 0.351 RESID 136 (G): H 7.913 7.913 7.806 0.107 RESID 137 (K): N 117.213 117.213 120.195 -2.982 RESID 137 (K): HA 4.004 4.004 4.374 -0.370 RESID 137 (K): C 176.616 176.616 177.292 -0.676 RESID 137 (K): CA 57.499 57.499 56.285 1.214 RESID 137 (K): CB 30.927 30.927 32.764 -1.837 RESID 137 (K): H 8.312 8.312 8.064 0.248 RESID 138 (D): N 113.545 113.545 118.289 -4.744 RESID 138 (D): HA 3.061 3.061 2.338 0.723 RESID 138 (D): C 174.698 174.698 176.175 -1.477 RESID 138 (D): CA 53.694 53.694 55.715 -2.021 RESID 138 (D): CB 36.008 36.008 39.371 -3.363 RESID 138 (D): H 8.465 8.465 7.939 0.526 RESID 139 (V): N 115.191 115.191 112.365 2.826 RESID 139 (V): HA 3.886 3.886 3.967 -0.081 RESID 139 (V): C 175.889 175.889 176.301 -0.412 RESID 139 (V): CA 62.793 62.793 62.791 0.002 RESID 139 (V): CB 30.662 30.662 31.753 -1.091 RESID 139 (V): H 6.610 6.610 7.190 -0.580 RESID 140 (D): N 123.363 123.363 122.322 1.041 RESID 140 (D): C 175.234 175.234 175.454 -0.220 RESID 140 (D): CA 50.221 50.221 51.393 -1.172 RESID 140 (D): CB 42.254 42.254 41.735 0.519 RESID 140 (D): H 7.553 7.553 7.457 0.096 RESID 141 (P): HA 4.682 4.682 4.420 0.262 RESID 141 (P): C 178.678 178.678 178.439 0.239 RESID 141 (P): CA 64.532 64.532 65.098 -0.566 RESID 141 (P): CB 31.331 31.331 31.998 -0.667 RESID 142 (S): N 114.421 114.421 113.093 1.328 RESID 142 (S): HA 4.565 4.565 4.407 0.158 RESID 142 (S): C 176.524 176.524 176.427 0.097 RESID 142 (S): CA 58.711 58.711 59.749 -1.038 RESID 142 (S): CB 62.783 62.783 62.731 0.052 RESID 142 (S): H 8.703 8.703 8.198 0.505 RESID 143 (W): N 123.598 123.598 122.770 0.828 RESID 143 (W): HA 4.136 4.136 4.369 -0.233 RESID 143 (W): C 177.113 177.113 176.966 0.147 RESID 143 (W): CA 59.803 59.803 60.203 -0.400 RESID 143 (W): CB 26.364 26.364 28.335 -1.971 RESID 143 (W): H 8.374 8.374 8.547 -0.173 RESID 144 (K): N 119.293 119.293 119.038 0.255 RESID 144 (K): HA 2.719 2.719 3.106 -0.387 RESID 144 (K): C 177.243 177.243 178.266 -1.023 RESID 144 (K): CA 58.851 58.851 59.036 -0.185 RESID 144 (K): CB 29.373 29.373 31.290 -1.917 RESID 144 (K): H 7.196 7.196 6.988 0.208 RESID 145 (K): N 116.440 116.440 119.199 -2.759 RESID 145 (K): HA 3.490 3.490 4.178 -0.688 RESID 145 (K): C 179.149 179.149 178.679 0.470 RESID 145 (K): CA 59.271 59.271 58.246 1.025 RESID 145 (K): CB 30.521 30.521 31.836 -1.315 RESID 145 (K): H 7.389 7.389 7.929 -0.540 RESID 146 (A): N 118.582 118.582 123.016 -4.434 RESID 146 (A): HA 3.932 3.932 4.000 -0.068 RESID 146 (A): C 179.968 179.968 179.469 0.499 RESID 146 (A): CA 54.241 54.241 55.213 -0.972 RESID 146 (A): CB 17.689 17.689 18.340 -0.651 RESID 146 (A): H 7.112 7.112 7.883 -0.771 RESID 147 (I): N 118.537 118.537 119.567 -1.030 RESID 147 (I): HA 3.642 3.642 3.501 0.141 RESID 147 (I): C 178.919 178.919 177.922 0.997 RESID 147 (I): CA 64.418 64.418 64.853 -0.436 RESID 147 (I): CB 36.519 36.519 37.184 -0.665 RESID 147 (I): H 6.734 6.734 7.801 -1.067 RESID 148 (Y): N 121.033 121.033 117.921 3.112 RESID 148 (Y): HA 4.489 4.489 4.095 0.394 RESID 148 (Y): C 178.348 178.348 178.396 -0.048 RESID 148 (Y): CA 57.389 57.389 59.735 -2.346 RESID 148 (Y): CB 35.280 35.280 37.134 -1.854 RESID 148 (Y): H 8.126 8.126 8.116 0.010 RESID 149 (K): N 114.484 114.484 119.205 -4.721 RESID 149 (K): C 178.051 178.051 178.913 -0.862 RESID 149 (K): CA 59.036 59.036 59.544 -0.508 RESID 149 (K): CB 31.575 31.575 32.429 -0.855 RESID 149 (K): H 7.364 7.364 8.061 -0.697 RESID 150 (V): N 117.812 117.812 118.466 -0.654 RESID 150 (V): HA 3.770 3.770 3.772 -0.002 RESID 150 (V): C 178.786 178.786 177.747 1.039 RESID 150 (V): CA 65.070 65.070 65.627 -0.557 RESID 150 (V): CB 29.515 29.515 31.573 -2.058 RESID 150 (V): H 7.254 7.254 7.963 -0.709 RESID 151 (I): N 117.884 117.884 115.306 2.578 RESID 151 (I): C 180.539 180.539 177.453 3.086 RESID 151 (I): CA 61.490 61.490 64.204 -2.714 RESID 151 (I): CB 33.994 33.994 38.025 -4.031 RESID 151 (I): H 8.154 8.154 7.974 0.180 RESID 152 (C): N 118.649 118.649 119.550 -0.901 RESID 152 (C): HA 4.153 4.153 4.591 -0.438 RESID 152 (C): C 174.888 174.888 176.650 -1.762 RESID 152 (C): CA 61.052 61.052 60.308 0.744 RESID 152 (C): CB 36.364 36.364 26.189 10.175 RESID 152 (C): H 8.711 8.711 8.452 0.259 RESID 153 (K): N 118.498 118.498 121.205 -2.707 RESID 153 (K): C 177.389 177.389 177.745 -0.356 RESID 153 (K): CA 56.243 56.243 58.343 -2.100 RESID 153 (K): CB 31.343 31.343 32.031 -0.687 RESID 153 (K): H 6.782 6.782 7.749 -0.967 RESID 154 (L): N 117.318 117.318 117.400 -0.082 RESID 154 (L): HA 4.576 4.576 4.122 0.454 RESID 154 (L): C 177.161 177.161 177.414 -0.253 RESID 154 (L): CA 53.782 53.782 55.934 -2.151 RESID 154 (L): CB 40.881 40.881 42.028 -1.147 RESID 154 (L): H 7.616 7.616 7.121 0.495 RESID 155 (D): N 121.564 121.564 119.460 2.104 RESID 155 (D): C 177.094 177.094 176.491 0.603 RESID 155 (D): CA 55.732 55.732 55.439 0.293 RESID 155 (D): CB 40.139 40.139 40.992 -0.853 RESID 155 (D): H 7.582 7.582 7.644 -0.062 RESID 156 (S): N 117.352 117.352 118.585 -1.233 RESID 156 (S): HA 4.818 4.818 4.441 0.377 RESID 156 (S): C 173.409 173.409 173.758 -0.349 RESID 156 (S): CA 57.073 57.073 60.087 -3.014 RESID 156 (S): CB 65.150 65.150 63.873 1.277 RESID 156 (S): H 8.846 8.846 8.549 0.297 RESID 157 (E): N 120.688 120.688 115.753 4.935 RESID 157 (E): HA 4.038 4.038 4.844 -0.806 RESID 157 (E): C 176.332 176.332 174.624 1.708 RESID 157 (E): CA 56.464 56.464 55.188 1.276 RESID 157 (E): CB 29.206 29.206 32.865 -3.659 RESID 157 (E): H 8.356 8.356 7.933 0.423 RESID 158 (V): N 126.906 126.906 114.453 12.453 RESID 158 (V): HA 3.449 3.449 4.233 -0.784 RESID 158 (V): C 176.382 176.382 174.063 2.319 RESID 158 (V): CA 59.584 59.584 58.081 1.503 RESID 158 (V): CB 31.160 31.160 31.817 -0.657 RESID 158 (V): H 8.561 8.561 7.992 0.569 RESID 159 (P): HA 4.403 4.403 4.242 0.161 RESID 159 (P): C 176.757 176.757 175.831 0.926 RESID 159 (P): CA 63.845 63.845 63.278 0.567 RESID 159 (P): CB 32.106 32.106 31.302 0.804 RESID 160 (E): N 122.904 122.904 123.678 -0.774 RESID 160 (E): HA 4.008 4.008 4.149 -0.141 RESID 160 (E): C 179.132 179.132 175.954 3.178 RESID 160 (E): CA 59.407 59.407 56.974 2.433 RESID 160 (E): CB 28.991 28.991 30.213 -1.222 RESID 160 (E): H 8.650 8.650 8.639 0.011 RESID 161 (I): N 119.782 119.782 118.441 1.341 RESID 161 (I): HA 4.146 4.146 4.487 -0.341 RESID 161 (I): C 176.176 176.176 174.286 1.890 RESID 161 (I): CA 62.034 62.034 60.111 1.923 RESID 161 (I): CB 37.113 37.113 39.024 -1.911 RESID 161 (I): H 8.448 8.448 7.312 1.136 RESID 162 (F): N 117.594 117.594 126.885 -9.291 RESID 162 (F): C 176.115 176.115 177.172 -1.057 RESID 162 (F): CA 61.009 61.009 59.407 1.602 RESID 162 (F): CB 38.394 38.394 38.917 -0.523 RESID 162 (F): H 8.145 8.145 8.900 -0.755 RESID 163 (K): N 116.083 116.083 120.171 -4.088 RESID 163 (K): C 178.196 178.196 176.431 1.765 RESID 163 (K): CA 58.136 58.136 58.002 0.134 RESID 163 (K): CB 31.694 31.694 32.841 -1.147 RESID 163 (K): H 8.232 8.232 7.914 0.318 RESID 164 (S): N 113.680 113.680 112.374 1.306 RESID 164 (S): CA 55.205 55.205 56.846 -1.641 RESID 164 (S): CB 63.265 63.265 63.679 -0.415 RESID 164 (S): H 7.708 7.708 7.792 -0.084 RESID 165 (P): HA 4.580 4.580 4.528 0.052 RESID 165 (P): C 177.541 177.541 176.999 0.542 RESID 165 (P): CA 63.950 63.950 64.352 -0.402 RESID 165 (P): CB 30.686 30.686 31.436 -0.750 RESID 166 (N): N 116.304 116.304 117.844 -1.540 RESID 166 (N): HA 5.029 5.029 4.334 0.695 RESID 166 (N): C 175.811 175.811 176.539 -0.728 RESID 166 (N): CA 51.962 51.962 55.073 -3.111 RESID 166 (N): CB 37.915 37.915 37.688 0.227 RESID 166 (N): H 8.216 8.216 8.914 -0.698 RESID 167 (C): N 116.078 116.078 119.891 -3.813 RESID 167 (C): HA 4.011 4.011 4.362 -0.351 RESID 167 (C): C 175.057 175.057 176.333 -1.276 RESID 167 (C): CA 59.816 59.816 60.777 -0.961 RESID 167 (C): CB 27.446 27.446 27.075 0.371 RESID 167 (C): H 7.246 7.246 8.110 -0.864 RESID 168 (L): N 120.082 120.082 120.978 -0.896 RESID 168 (L): HA 3.880 3.880 4.239 -0.359 RESID 168 (L): C 178.541 178.541 177.720 0.821 RESID 168 (L): CA 57.734 57.734 56.761 0.973 RESID 168 (L): CB 38.825 38.825 40.261 -1.436 RESID 168 (L): H 8.451 8.451 8.204 0.247 RESID 169 (Q): N 116.700 116.700 120.057 -3.357 RESID 169 (Q): HA 4.064 4.064 4.118 -0.054 RESID 169 (Q): C 177.378 177.378 177.617 -0.239 RESID 169 (Q): CA 57.675 57.675 58.024 -0.349 RESID 169 (Q): CB 27.710 27.710 28.489 -0.779 RESID 169 (Q): H 7.665 7.665 7.751 -0.086 RESID 170 (E): N 116.701 116.701 116.232 0.469 RESID 170 (E): HA 4.214 4.214 3.960 0.254 RESID 170 (E): C 177.730 177.730 177.274 0.456 RESID 170 (E): CA 56.899 56.899 57.546 -0.647 RESID 170 (E): H 7.405 7.405 7.758 -0.353 RESID 171 (L): N 118.021 118.021 118.495 -0.474 RESID 171 (L): HA 4.209 4.209 4.174 0.035 RESID 171 (L): C 177.005 177.005 178.152 -1.147 RESID 171 (L): CA 55.870 55.870 56.719 -0.849 RESID 171 (L): CB 43.680 43.680 42.483 1.197 RESID 171 (L): H 7.823 7.823 7.501 0.322 RESID 172 (L): N 117.580 117.580 115.596 1.984 RESID 172 (L): HA 4.571 4.571 4.392 0.179 RESID 172 (L): C 176.411 176.411 175.540 0.871 RESID 172 (L): CA 53.972 53.972 55.043 -1.071 RESID 172 (L): CB 40.483 40.483 39.924 0.559 RESID 172 (L): H 7.306 7.306 7.458 -0.152 RESID 173 (H): N 123.310 123.310 122.009 1.301 RESID 173 (H): C 179.022 179.022 173.631 5.391 RESID 173 (H): CA 56.693 56.693 55.544 1.149 RESID 173 (H): CB 29.371 29.371 33.127 -3.756 RESID 173 (H): H 8.028 8.028 7.885 0.143 N HA C CA CB H RESID 13 (M): -3.194 ----- 0.431 0.265 1.006 -0.288 RESID 14 (Q): -1.643 -0.288 -0.219 0.799 -2.318 -0.101 RESID 15 (E): -1.451 ----- -0.838 0.083 0.264 -0.193 RESID 16 (G): -0.118 ----- -1.649 -1.126 ----- -0.310 RESID 17 (L): -1.411 ----- 0.827 -0.186 -0.205 0.799 RESID 18 (S): 5.960 ----- ----- -0.030 1.772 2.690 RESID 19 (P): ----- ----- -2.996 ----- ----- ----- RESID 20 (N): 4.606 ----- ----- ----- ----- -0.772 RESID 25 (A): ----- ----- ----- ----- -0.482 ----- RESID 26 (K): -2.357 ----- ----- -2.783 ----- -0.949 RESID 31 (Y): ----- -0.583 -0.057 4.092 ----- ----- RESID 32 (T): -1.866 -0.127 -3.029 -4.718 -1.159 -0.182 RESID 33 (R): 6.276 ----- 1.479 -0.212 -2.036 1.671 RESID 34 (Y): -4.771 ----- ----- -2.956 ----- 0.140 RESID 35 (P): ----- ----- 0.384 ----- ----- ----- RESID 36 (S): -5.087 ----- 2.832 3.033 ----- -0.527 RESID 37 (S): -0.558 ----- 0.988 0.084 5.810 -0.262 RESID 38 (N): -5.583 -0.155 0.560 0.173 -0.758 0.544 RESID 39 (M): 2.607 0.892 1.066 0.380 -0.085 0.299 RESID 40 (L): -3.109 0.148 0.098 -0.237 -1.330 0.223 RESID 41 (K): -0.849 -0.586 -0.018 -0.396 -1.488 -0.207 RESID 42 (T): -1.587 0.106 -1.391 -1.138 -0.725 -0.387 RESID 43 (Y): -1.651 -0.137 -3.127 2.909 0.019 0.305 RESID 44 (F): 3.917 -0.113 -0.219 1.649 -0.275 0.007 RESID 45 (S): -2.293 -0.057 -1.076 1.220 -0.629 0.079 RESID 46 (D): -3.230 0.040 -1.540 -2.595 -2.024 1.299 RESID 47 (V): 0.388 0.312 -0.901 -1.243 0.548 0.531 RESID 48 (K): -2.099 0.282 -0.625 -2.217 -2.552 -0.245 RESID 49 (F): 10.061 -0.335 1.342 2.743 1.835 0.913 RESID 50 (N): -3.983 ----- 0.030 0.262 ----- -0.968 RESID 51 (R): 1.349 ----- ----- -1.038 ----- -1.042 RESID 52 (C): 1.699 0.035 1.078 -1.032 ----- -0.538 RESID 53 (I): 4.322 -0.097 0.214 0.210 0.255 0.267 RESID 54 (T): ----- ----- -0.791 -0.242 ----- ----- RESID 55 (S): -4.277 ----- ----- ----- ----- -0.256 RESID 56 (Q): ----- ----- 2.135 ----- ----- ----- RESID 57 (L): -4.372 1.307 0.497 -2.271 -4.523 0.604 RESID 58 (I): 3.863 1.243 -0.512 -3.326 -6.886 -0.097 RESID 59 (K): 0.991 ----- -1.237 -2.437 6.763 -0.291 RESID 60 (W): -1.292 -0.588 -1.023 1.257 3.409 -0.547 RESID 61 (F): 1.352 0.185 ----- -0.395 ----- -1.006 RESID 62 (S): 6.039 ----- 1.132 -4.877 ----- 0.464 RESID 63 (N): -6.020 ----- 0.133 4.409 ----- 0.016 RESID 64 (F): -6.764 ----- ----- -5.261 ----- -1.118 RESID 65 (R): -2.845 ----- ----- -0.405 ----- 0.056 RESID 66 (E): 2.634 0.660 -4.441 0.127 ----- -0.152 RESID 67 (F): -7.086 ----- -1.839 0.791 ----- -1.160 RESID 68 (Y): -0.581 ----- -1.524 0.438 ----- -0.754 RESID 69 (Y): -3.864 -0.107 2.580 -0.242 ----- 0.639 RESID 70 (I): 6.334 0.275 1.042 1.705 -0.333 0.249 RESID 71 (Q): -0.807 -0.011 -0.342 -0.580 ----- -0.710 RESID 72 (M): -0.547 -0.157 -1.327 0.490 ----- -0.233 RESID 73 (E): -2.450 -0.031 -1.264 0.937 ----- -0.430 RESID 74 (K): -0.738 -0.166 0.463 1.071 ----- 0.103 RESID 75 (Y): -1.464 -0.637 0.203 4.535 ----- 0.432 RESID 76 (A): 3.047 0.024 -0.481 0.693 0.258 0.064 RESID 77 (R): -3.525 0.001 1.125 1.441 ----- 0.325 RESID 78 (Q): 0.200 -0.148 -0.781 -0.497 -0.907 -0.191 RESID 79 (A): -1.596 0.174 0.056 -0.301 -1.613 -0.151 RESID 80 (I): -0.641 0.374 2.973 1.123 0.708 -0.235 RESID 81 (N): 3.953 -0.018 -1.073 0.073 -1.137 0.158 RESID 82 (D): 0.819 0.167 -0.659 -0.128 -1.777 0.195 RESID 83 (G): -1.211 ----- -1.030 0.028 ----- -0.098 RESID 84 (V): 4.343 0.026 -0.058 -0.354 -1.189 0.220 RESID 85 (T): 3.728 0.365 1.514 -2.335 1.282 0.549 RESID 86 (S): 2.379 0.532 -0.108 -1.560 -0.715 0.093 RESID 87 (T): 1.624 0.091 0.235 0.406 -0.420 0.192 RESID 88 (E): -2.250 -0.168 -0.047 -0.679 -0.594 -0.501 RESID 89 (E): -1.642 -0.101 -1.170 -0.302 -1.125 -0.150 RESID 90 (L): 0.866 0.071 -2.211 -1.227 -2.179 -0.246 RESID 91 (S): 2.950 0.221 0.002 -1.740 3.502 -0.140 RESID 92 (I): 0.428 0.160 -2.090 1.736 -2.644 1.107 RESID 93 (T): -3.562 0.438 0.837 -5.200 3.527 -1.363 RESID 94 (R): -10.013 -1.510 0.349 3.710 -2.934 0.617 RESID 95 (D): -11.228 1.085 -1.325 -3.208 0.153 -0.955 RESID 96 (C): -4.461 ----- -1.048 -6.141 2.256 -1.309 RESID 97 (E): 3.154 ----- -0.014 0.512 -0.520 1.355 RESID 98 (L): 0.755 -0.520 -0.790 1.191 -2.059 0.562 RESID 99 (Y): -0.283 ----- -0.968 1.743 1.065 -0.380 RESID 100 (R): 1.125 ----- 0.283 3.504 -0.256 -0.348 RESID 101 (A): -3.362 0.080 2.341 -0.075 -0.833 0.287 RESID 102 (L): -1.780 0.722 -0.629 0.540 0.643 -0.113 RESID 103 (N): 0.309 ----- 0.066 0.628 -0.278 1.263 RESID 104 (M): -3.505 ----- ----- -0.821 -0.989 0.508 RESID 105 (H): -1.482 -0.733 0.508 -0.065 ----- -1.034 RESID 106 (Y): -3.454 ----- -2.214 -0.293 -1.434 -0.819 RESID 107 (N): 2.534 -1.087 1.527 -0.186 -2.391 0.043 RESID 108 (K): 3.195 -0.479 0.977 2.427 -1.467 -0.830 RESID 109 (A): -2.007 -0.341 0.912 0.891 -2.702 0.470 RESID 110 (N): -2.147 -0.028 -0.375 -0.179 -0.347 0.078 RESID 111 (D): -5.209 0.170 -0.354 -2.713 -1.886 -0.377 RESID 112 (F): 1.603 0.095 -0.280 -0.501 ----- -0.045 RESID 113 (E): 2.880 -0.358 -2.839 -0.082 ----- -1.025 RESID 114 (V): 7.525 0.103 ----- 0.396 1.866 0.516 RESID 115 (P): ----- -0.193 -0.196 0.284 -1.823 ----- RESID 116 (E): 4.276 ----- 0.101 -1.393 -0.476 -0.008 RESID 117 (R): -2.221 ----- -1.217 -2.101 -0.855 0.381 RESID 118 (F): -0.705 -0.260 -1.185 0.547 -0.997 -0.440 RESID 119 (L): 0.008 -0.415 -0.199 3.043 -0.757 -0.480 RESID 120 (E): -3.526 ----- 0.773 -0.469 -1.013 -0.986 RESID 121 (V): 0.884 -0.225 0.888 0.830 -0.146 0.117 RESID 122 (A): 4.084 -0.074 -1.340 -0.673 -2.249 0.498 RESID 123 (Q): 1.634 ----- -0.706 2.093 ----- 0.278 RESID 124 (I): -0.213 -0.205 0.299 0.959 ----- -0.199 RESID 125 (T): -0.837 ----- -0.599 1.276 ----- 0.308 RESID 126 (L): 2.796 -0.363 0.336 0.683 -0.431 0.534 RESID 127 (R): -2.368 -0.003 -0.557 0.621 -1.967 0.083 RESID 128 (E): -0.766 -0.024 1.707 0.180 ----- 0.385 RESID 129 (F): -0.927 -0.377 -0.628 2.546 ----- 0.229 RESID 130 (F): -1.305 -0.107 -1.407 0.598 ----- -0.042 RESID 131 (N): -1.928 -0.058 0.530 -1.446 ----- 0.395 RESID 132 (A): -2.630 -0.093 -1.294 -0.260 -0.200 -0.202 RESID 133 (I): -1.943 -0.632 2.255 0.666 0.605 0.015 RESID 134 (I): 2.482 0.203 0.202 -0.272 -1.870 0.810 RESID 135 (A): -0.686 0.182 -0.495 -1.386 -0.806 -0.899 RESID 136 (G): 1.401 ----- 1.104 0.351 ----- 0.107 RESID 137 (K): -2.982 -0.370 -0.676 1.214 -1.837 0.248 RESID 138 (D): -4.744 0.723 -1.477 -2.021 -3.363 0.526 RESID 139 (V): 2.826 -0.081 -0.412 0.002 -1.091 -0.580 RESID 140 (D): 1.041 ----- -0.220 -1.172 0.519 0.096 RESID 141 (P): ----- 0.262 0.239 -0.566 -0.667 ----- RESID 142 (S): 1.328 0.158 0.097 -1.038 0.052 0.505 RESID 143 (W): 0.828 -0.233 0.147 -0.400 -1.971 -0.173 RESID 144 (K): 0.255 -0.387 -1.023 -0.185 -1.917 0.208 RESID 145 (K): -2.759 -0.688 0.470 1.025 -1.315 -0.540 RESID 146 (A): -4.434 -0.068 0.499 -0.972 -0.651 -0.771 RESID 147 (I): -1.030 0.141 0.997 -0.436 -0.665 -1.067 RESID 148 (Y): 3.112 0.394 -0.048 -2.346 -1.854 0.010 RESID 149 (K): -4.721 ----- -0.862 -0.508 -0.855 -0.697 RESID 150 (V): -0.654 -0.002 1.039 -0.557 -2.058 -0.709 RESID 151 (I): 2.578 ----- 3.086 -2.714 -4.031 0.180 RESID 152 (C): -0.901 -0.438 -1.762 0.744 10.175 0.259 RESID 153 (K): -2.707 ----- -0.356 -2.100 -0.687 -0.967 RESID 154 (L): -0.082 0.454 -0.253 -2.151 -1.147 0.495 RESID 155 (D): 2.104 ----- 0.603 0.293 -0.853 -0.062 RESID 156 (S): -1.233 0.377 -0.349 -3.014 1.277 0.297 RESID 157 (E): 4.935 -0.806 1.708 1.276 -3.659 0.423 RESID 158 (V): 12.453 -0.784 2.319 1.503 -0.657 0.569 RESID 159 (P): ----- 0.161 0.926 0.567 0.804 ----- RESID 160 (E): -0.774 -0.141 3.178 2.433 -1.222 0.011 RESID 161 (I): 1.341 -0.341 1.890 1.923 -1.911 1.136 RESID 162 (F): -9.291 ----- -1.057 1.602 -0.523 -0.755 RESID 163 (K): -4.088 ----- 1.765 0.134 -1.147 0.318 RESID 164 (S): 1.306 ----- ----- -1.641 -0.415 -0.084 RESID 165 (P): ----- 0.052 0.542 -0.402 -0.750 ----- RESID 166 (N): -1.540 0.695 -0.728 -3.111 0.227 -0.698 RESID 167 (C): -3.813 -0.351 -1.276 -0.961 0.371 -0.864 RESID 168 (L): -0.896 -0.359 0.821 0.973 -1.436 0.247 RESID 169 (Q): -3.357 -0.054 -0.239 -0.349 -0.779 -0.086 RESID 170 (E): 0.469 0.254 0.456 -0.647 ----- -0.353 RESID 171 (L): -0.474 0.035 -1.147 -0.849 1.197 0.322 RESID 172 (L): 1.984 0.179 0.871 -1.071 0.559 -0.152 RESID 173 (H): 1.301 ----- 5.391 1.149 -3.756 0.143 DATA CS_STAT_INFO N RMS: 3.529 ppm Count: 144 Average Difference: 0.383 +/- 3.520 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 104 Average Difference: 0.030 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 141 Average Difference: 0.036 +/- 1.364 ppm DATA CS_STAT_INFO CA RMS: 1.806 ppm Count: 148 Average Difference: 0.155 +/- 1.805 ppm DATA CS_STAT_INFO CB RMS: 2.149 ppm Count: 112 Average Difference: 0.579 +/- 2.079 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 144 Average Difference: 0.034 +/- 0.617 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 123.059 2.108 RESID 12 (A): C 177.566 177.566 177.514 0.052 RESID 12 (A): CA 52.067 52.067 52.074 -0.007 RESID 12 (A): CB 18.456 18.456 19.200 -0.744 RESID 12 (A): H 8.311 8.311 7.214 1.097 RESID 13 (M): N 119.278 119.278 121.458 -2.180 RESID 13 (M): C 176.325 176.325 175.652 0.673 RESID 13 (M): CA 54.992 54.992 55.237 -0.245 RESID 13 (M): CB 32.308 32.308 31.013 1.295 RESID 13 (M): H 8.269 8.269 8.445 -0.176 RESID 14 (Q): N 120.869 120.869 125.910 -5.041 RESID 14 (Q): HA 4.399 4.399 4.591 -0.192 RESID 14 (Q): C 175.644 175.644 173.995 1.649 RESID 14 (Q): CA 55.139 55.139 55.188 -0.049 RESID 14 (Q): CB 29.051 29.051 30.154 -1.103 RESID 14 (Q): H 8.501 8.501 8.108 0.393 RESID 15 (E): N 122.042 122.042 124.847 -2.805 RESID 15 (E): C 176.242 176.242 176.040 0.202 RESID 15 (E): CA 56.064 56.064 54.993 1.071 RESID 15 (E): CB 29.302 29.302 31.774 -2.473 RESID 15 (E): H 8.547 8.547 8.318 0.229 RESID 16 (G): N 108.821 108.821 106.584 2.237 RESID 16 (G): C 172.949 172.949 173.742 -0.793 RESID 16 (G): CA 44.227 44.227 45.124 -0.897 RESID 16 (G): H 8.100 8.100 8.492 -0.393 RESID 17 (L): N 120.315 120.315 119.035 1.280 RESID 17 (L): C 177.334 177.334 175.502 1.832 RESID 17 (L): CA 53.544 53.544 54.708 -1.164 RESID 17 (L): CB 42.140 42.140 43.092 -0.952 RESID 17 (L): H 8.222 8.222 8.034 0.188 RESID 18 (S): N 126.547 126.547 112.560 13.987 RESID 18 (S): CA 56.851 56.851 58.320 -1.469 RESID 18 (S): CB 64.636 64.636 62.691 1.945 RESID 18 (S): H 11.627 11.627 7.796 3.831 RESID 19 (P): C 175.118 175.118 177.384 -2.266 RESID 20 (N): N 121.372 121.372 116.048 5.324 RESID 20 (N): H 8.172 8.172 8.861 -0.689 RESID 25 (A): CB 18.020 18.020 18.466 -0.446 RESID 26 (K): N 118.490 118.490 119.472 -0.982 RESID 26 (K): CA 56.146 56.146 59.798 -3.652 RESID 26 (K): H 6.794 6.794 7.930 -1.136 RESID 31 (Y): HA 4.398 4.398 4.027 0.371 RESID 31 (Y): C 173.714 173.714 177.000 -3.286 RESID 31 (Y): CA 59.757 59.757 59.581 0.176 RESID 32 (T): N 111.928 111.928 108.812 3.116 RESID 32 (T): HA 4.209 4.209 4.283 -0.074 RESID 32 (T): C 171.061 171.061 175.314 -4.253 RESID 32 (T): CA 56.905 56.905 63.514 -6.609 RESID 32 (T): CB 69.707 69.707 68.740 0.966 RESID 32 (T): H 8.237 8.237 7.931 0.306 RESID 33 (R): N 124.856 124.856 118.469 6.387 RESID 33 (R): C 176.451 176.451 174.315 2.136 RESID 33 (R): CA 55.627 55.627 59.014 -3.387 RESID 33 (R): CB 29.861 29.861 29.017 0.844 RESID 33 (R): H 9.159 9.159 7.558 1.601 RESID 34 (Y): N 117.908 117.908 116.217 1.691 RESID 34 (Y): CA 55.320 55.320 58.774 -3.454 RESID 34 (Y): H 8.995 8.995 8.004 0.991 RESID 35 (P): C 177.280 177.280 177.321 -0.041 RESID 36 (S): N 116.410 116.410 121.290 -4.880 RESID 36 (S): C 178.938 178.938 176.025 2.913 RESID 36 (S): CA 64.815 64.815 62.550 2.265 RESID 36 (S): H 8.106 8.106 8.189 -0.083 RESID 37 (S): N 117.488 117.488 117.735 -0.247 RESID 37 (S): C 177.698 177.698 176.270 1.428 RESID 37 (S): CA 61.357 61.357 61.267 0.090 RESID 37 (S): CB 68.118 68.118 62.564 5.554 RESID 37 (S): H 8.169 8.169 8.606 -0.437 RESID 38 (N): N 115.638 115.638 120.388 -4.750 RESID 38 (N): HA 4.259 4.259 4.397 -0.138 RESID 38 (N): C 177.868 177.868 177.639 0.229 RESID 38 (N): CA 55.907 55.907 56.145 -0.238 RESID 38 (N): CB 37.230 37.230 37.849 -0.619 RESID 38 (N): H 8.284 8.284 7.597 0.687 RESID 39 (M): N 121.352 121.352 118.637 2.715 RESID 39 (M): HA 4.170 4.170 3.665 0.505 RESID 39 (M): C 179.068 179.068 178.312 0.756 RESID 39 (M): CA 58.751 58.751 57.590 1.161 RESID 39 (M): CB 31.850 31.850 31.528 0.322 RESID 39 (M): H 7.857 7.857 7.613 0.244 RESID 40 (L): N 118.936 118.936 122.443 -3.507 RESID 40 (L): HA 4.139 4.139 4.203 -0.064 RESID 40 (L): C 178.700 178.700 178.760 -0.060 RESID 40 (L): CA 58.455 58.455 58.524 -0.069 RESID 40 (L): CB 40.304 40.304 41.470 -1.166 RESID 40 (L): H 8.167 8.167 8.093 0.074 RESID 41 (K): N 116.791 116.791 117.718 -0.927 RESID 41 (K): HA 3.475 3.475 4.388 -0.913 RESID 41 (K): C 178.793 178.793 179.020 -0.227 RESID 41 (K): CA 59.161 59.161 58.396 0.765 RESID 41 (K): CB 30.992 30.992 31.997 -1.005 RESID 41 (K): H 7.632 7.632 7.872 -0.240 RESID 42 (T): N 112.819 112.819 116.092 -3.273 RESID 42 (T): HA 4.230 4.230 4.184 0.046 RESID 42 (T): C 176.142 176.142 177.285 -1.143 RESID 42 (T): CA 65.107 65.107 66.439 -1.332 RESID 42 (T): CB 68.306 68.306 69.073 -0.767 RESID 42 (T): H 7.469 7.469 8.049 -0.580 RESID 43 (Y): N 118.565 118.565 119.264 -0.699 RESID 43 (Y): HA 4.204 4.204 4.412 -0.208 RESID 43 (Y): C 174.240 174.240 176.720 -2.480 RESID 43 (Y): CA 60.886 60.886 57.755 3.131 RESID 43 (Y): CB 38.165 38.165 38.504 -0.339 RESID 43 (Y): H 7.978 7.978 7.671 0.307 RESID 44 (F): N 120.980 120.980 116.153 4.827 RESID 44 (F): HA 4.920 4.920 4.959 -0.039 RESID 44 (F): C 176.436 176.436 176.140 0.296 RESID 44 (F): CA 56.672 56.672 55.178 1.494 RESID 44 (F): CB 36.570 36.570 37.679 -1.109 RESID 44 (F): H 7.955 7.955 7.990 -0.035 RESID 45 (S): N 113.407 113.407 116.990 -3.583 RESID 45 (S): HA 4.373 4.373 4.488 -0.115 RESID 45 (S): C 174.424 174.424 176.082 -1.658 RESID 45 (S): CA 61.037 61.037 61.264 -0.227 RESID 45 (S): CB 62.711 62.711 63.368 -0.657 RESID 45 (S): H 7.932 7.932 7.986 -0.054 RESID 46 (D): N 118.099 118.099 120.759 -2.660 RESID 46 (D): HA 4.572 4.572 4.647 -0.075 RESID 46 (D): C 174.866 174.866 175.940 -1.074 RESID 46 (D): CA 53.602 53.602 55.201 -1.599 RESID 46 (D): CB 38.992 38.992 40.917 -1.925 RESID 46 (D): H 9.889 9.889 8.568 1.321 RESID 47 (V): N 121.496 121.496 121.487 0.009 RESID 47 (V): HA 4.058 4.058 3.668 0.390 RESID 47 (V): C 174.676 174.676 175.157 -0.481 RESID 47 (V): CA 61.006 61.006 61.841 -0.835 RESID 47 (V): CB 32.110 32.110 30.965 1.145 RESID 47 (V): H 7.781 7.781 7.277 0.504 RESID 48 (K): N 126.100 126.100 129.564 -3.464 RESID 48 (K): HA 4.402 4.402 4.040 0.362 RESID 48 (K): C 175.564 175.564 175.980 -0.416 RESID 48 (K): CA 54.874 54.874 55.839 -0.965 RESID 48 (K): CB 30.189 30.189 31.429 -1.240 RESID 48 (K): H 8.245 8.245 8.377 -0.132 RESID 49 (F): N 125.341 125.341 126.271 -0.930 RESID 49 (F): HA 3.813 3.813 4.342 -0.529 RESID 49 (F): C 175.708 175.708 176.167 -0.459 RESID 49 (F): CA 60.861 60.861 57.957 2.904 RESID 49 (F): CB 38.616 38.616 37.201 1.415 RESID 49 (F): H 8.626 8.626 7.904 0.722 RESID 50 (N): N 115.408 115.408 122.244 -6.836 RESID 50 (N): C 176.072 176.072 175.943 0.129 RESID 50 (N): CA 51.730 51.730 51.723 0.007 RESID 50 (N): H 7.030 7.030 8.001 -0.971 RESID 51 (R): N 122.706 122.706 124.075 -1.369 RESID 51 (R): CA 59.534 59.534 60.130 -0.596 RESID 51 (R): H 7.790 7.790 9.003 -1.213 RESID 52 (C): N 117.340 117.340 115.994 1.346 RESID 52 (C): HA 4.108 4.108 4.221 -0.113 RESID 52 (C): C 178.200 178.200 176.813 1.387 RESID 52 (C): CA 61.143 61.143 61.772 -0.629 RESID 52 (C): H 7.681 7.681 8.229 -0.548 RESID 53 (I): N 122.321 122.321 122.335 -0.014 RESID 53 (I): HA 3.588 3.588 3.880 -0.292 RESID 53 (I): C 177.492 177.492 177.315 0.177 RESID 53 (I): CA 64.109 64.109 63.858 0.251 RESID 53 (I): CB 37.603 37.603 37.730 -0.127 RESID 53 (I): H 8.035 8.035 7.583 0.452 RESID 54 (T): C 175.903 175.903 176.486 -0.583 RESID 54 (T): CA 67.308 67.308 67.559 -0.251 RESID 55 (S): N 113.819 113.819 116.072 -2.253 RESID 55 (S): H 7.844 7.844 7.954 -0.110 RESID 56 (Q): C 179.792 179.792 178.104 1.688 RESID 57 (L): N 116.701 116.701 120.892 -4.191 RESID 57 (L): HA 4.519 4.519 2.974 1.545 RESID 57 (L): C 178.775 178.775 178.687 0.088 RESID 57 (L): CA 55.232 55.232 57.188 -1.956 RESID 57 (L): CB 37.131 37.131 41.633 -4.502 RESID 57 (L): H 8.267 8.267 7.654 0.613 RESID 58 (I): N 122.522 122.522 118.988 3.534 RESID 58 (I): HA 4.640 4.640 3.488 1.152 RESID 58 (I): C 177.380 177.380 178.063 -0.683 RESID 58 (I): CA 62.163 62.163 65.158 -2.995 RESID 58 (I): CB 30.657 30.657 37.529 -6.872 RESID 58 (I): H 8.111 8.111 8.322 -0.211 RESID 59 (K): N 121.002 121.002 120.182 0.820 RESID 59 (K): C 177.600 177.600 179.500 -1.900 RESID 59 (K): CA 57.570 57.570 58.914 -1.344 RESID 59 (K): CB 39.101 39.101 31.914 7.187 RESID 59 (K): H 7.432 7.432 7.968 -0.536 RESID 60 (W): N 118.679 118.679 120.873 -2.194 RESID 60 (W): HA 3.739 3.739 4.561 -0.822 RESID 60 (W): C 178.246 178.246 178.929 -0.683 RESID 60 (W): CA 59.818 59.818 59.180 0.638 RESID 60 (W): CB 31.851 31.851 28.508 3.343 RESID 60 (W): H 7.565 7.565 8.189 -0.624 RESID 61 (F): N 118.005 118.005 116.519 1.486 RESID 61 (F): HA 3.882 3.882 4.158 -0.276 RESID 61 (F): CA 60.054 60.054 58.870 1.184 RESID 61 (F): H 7.819 7.819 8.552 -0.733 RESID 62 (S): N 121.144 121.144 115.080 6.064 RESID 62 (S): C 177.840 177.840 177.079 0.761 RESID 62 (S): CA 55.892 55.892 61.451 -5.559 RESID 62 (S): H 8.878 8.878 8.513 0.365 RESID 63 (N): N 115.303 115.303 121.902 -6.599 RESID 63 (N): C 177.222 177.222 177.611 -0.389 RESID 63 (N): CA 60.467 60.467 56.983 3.484 RESID 63 (N): H 8.001 8.001 8.195 -0.194 RESID 64 (F): N 112.571 112.571 122.155 -9.584 RESID 64 (F): CA 56.453 56.453 62.424 -5.971 RESID 64 (F): H 7.082 7.082 8.641 -1.559 RESID 65 (R): N 116.695 116.695 118.099 -1.404 RESID 65 (R): CA 59.590 59.590 59.341 0.249 RESID 65 (R): H 8.091 8.091 8.805 -0.714 RESID 66 (E): N 121.653 121.653 121.108 0.545 RESID 66 (E): HA 4.739 4.739 4.176 0.563 RESID 66 (E): C 174.621 174.621 178.909 -4.288 RESID 66 (E): CA 59.583 59.583 59.126 0.457 RESID 66 (E): H 7.597 7.597 8.333 -0.736 RESID 67 (F): N 111.578 111.578 119.625 -8.047 RESID 67 (F): C 176.164 176.164 177.743 -1.579 RESID 67 (F): CA 61.156 61.156 61.848 -0.692 RESID 67 (F): H 7.067 7.067 8.092 -1.025 RESID 68 (Y): N 119.370 119.370 121.104 -1.734 RESID 68 (Y): C 176.844 176.844 177.265 -0.421 RESID 68 (Y): CA 61.758 61.758 61.647 0.111 RESID 68 (Y): H 7.442 7.442 8.572 -1.130 RESID 69 (Y): N 116.047 116.047 119.536 -3.489 RESID 69 (Y): HA 4.086 4.086 4.064 0.022 RESID 69 (Y): C 180.328 180.328 177.667 2.661 RESID 69 (Y): CA 61.528 61.528 62.333 -0.805 RESID 69 (Y): H 9.127 9.127 8.139 0.988 RESID 70 (I): N 124.738 124.738 118.978 5.760 RESID 70 (I): HA 3.828 3.828 3.454 0.374 RESID 70 (I): C 179.585 179.585 178.096 1.489 RESID 70 (I): CA 65.787 65.787 65.141 0.646 RESID 70 (I): CB 36.435 36.435 37.636 -1.201 RESID 70 (I): H 8.631 8.631 8.576 0.055 RESID 71 (Q): N 117.940 117.940 118.268 -0.328 RESID 71 (Q): HA 3.826 3.826 3.542 0.284 RESID 71 (Q): C 178.192 178.192 178.562 -0.370 RESID 71 (Q): CA 57.779 57.779 58.272 -0.492 RESID 71 (Q): H 7.738 7.738 7.609 0.129 RESID 72 (M): N 117.353 117.353 117.852 -0.499 RESID 72 (M): HA 4.112 4.112 4.062 0.050 RESID 72 (M): C 177.203 177.203 178.190 -0.987 RESID 72 (M): CA 57.272 57.272 57.515 -0.243 RESID 72 (M): H 7.844 7.844 7.785 0.059 RESID 73 (E): N 117.858 117.858 119.407 -1.549 RESID 73 (E): HA 3.572 3.572 3.136 0.436 RESID 73 (E): C 177.344 177.344 178.742 -1.398 RESID 73 (E): CA 60.324 60.324 59.131 1.193 RESID 73 (E): H 7.503 7.503 7.651 -0.148 RESID 74 (K): N 118.716 118.716 118.488 0.228 RESID 74 (K): HA 3.867 3.867 4.008 -0.141 RESID 74 (K): C 180.077 180.077 179.576 0.501 RESID 74 (K): CA 59.754 59.754 57.950 1.804 RESID 74 (K): H 7.912 7.912 7.742 0.170 RESID 75 (Y): N 117.309 117.309 119.757 -2.448 RESID 75 (Y): HA 4.085 4.085 4.182 -0.097 RESID 75 (Y): C 178.874 178.874 178.105 0.769 RESID 75 (Y): CA 63.306 63.306 59.894 3.412 RESID 75 (Y): H 8.421 8.421 8.010 0.411 RESID 76 (A): N 125.392 125.392 122.004 3.388 RESID 76 (A): HA 4.221 4.221 4.056 0.165 RESID 76 (A): C 178.850 178.850 179.153 -0.303 RESID 76 (A): CA 56.280 56.280 55.357 0.923 RESID 76 (A): CB 18.687 18.687 18.403 0.284 RESID 76 (A): H 8.553 8.553 8.432 0.121 RESID 77 (R): N 115.067 115.067 118.369 -3.302 RESID 77 (R): HA 3.935 3.935 3.974 -0.039 RESID 77 (R): C 179.341 179.341 178.253 1.088 RESID 77 (R): CA 60.499 60.499 59.507 0.992 RESID 77 (R): H 8.471 8.471 8.179 0.292 RESID 78 (Q): N 120.107 120.107 118.786 1.321 RESID 78 (Q): HA 3.921 3.921 4.164 -0.243 RESID 78 (Q): C 177.289 177.289 177.990 -0.701 RESID 78 (Q): CA 58.619 58.619 58.100 0.519 RESID 78 (Q): CB 27.752 27.752 28.192 -0.440 RESID 78 (Q): H 8.142 8.142 8.053 0.089 RESID 79 (A): N 120.809 120.809 123.545 -2.736 RESID 79 (A): HA 4.308 4.308 3.993 0.315 RESID 79 (A): C 179.924 179.924 179.572 0.352 RESID 79 (A): CA 54.970 54.970 55.350 -0.380 RESID 79 (A): CB 17.064 17.064 18.345 -1.281 RESID 79 (A): H 7.811 7.811 7.824 -0.013 RESID 80 (I): N 118.524 118.524 117.627 0.897 RESID 80 (I): HA 3.894 3.894 3.826 0.068 RESID 80 (I): C 181.268 181.268 178.385 2.883 RESID 80 (I): CA 64.841 64.841 62.572 2.269 RESID 80 (I): CB 37.125 37.125 36.514 0.611 RESID 80 (I): H 7.837 7.837 8.150 -0.313 RESID 81 (N): N 121.233 121.233 118.928 2.305 RESID 81 (N): HA 4.398 4.398 4.450 -0.052 RESID 81 (N): C 176.546 176.546 176.958 -0.412 RESID 81 (N): CA 55.892 55.892 55.976 -0.084 RESID 81 (N): CB 37.603 37.603 38.792 -1.189 RESID 81 (N): H 8.262 8.262 8.173 0.089 RESID 82 (D): N 119.240 119.240 117.337 1.903 RESID 82 (D): HA 4.666 4.666 4.650 0.016 RESID 82 (D): C 176.767 176.767 177.149 -0.382 RESID 82 (D): CA 54.771 54.771 54.356 0.415 RESID 82 (D): CB 40.121 40.121 41.681 -1.560 RESID 82 (D): H 8.316 8.316 7.983 0.333 RESID 83 (G): N 106.913 106.913 106.685 0.228 RESID 83 (G): C 174.601 174.601 175.220 -0.619 RESID 83 (G): CA 45.214 45.214 45.301 -0.087 RESID 83 (G): H 7.810 7.810 7.987 -0.177 RESID 84 (V): N 122.981 122.981 120.062 2.919 RESID 84 (V): HA 3.850 3.850 3.755 0.095 RESID 84 (V): C 177.265 177.265 176.813 0.452 RESID 84 (V): CA 64.270 64.270 64.436 -0.166 RESID 84 (V): CB 30.471 30.471 31.848 -1.377 RESID 84 (V): H 8.157 8.157 7.874 0.283 RESID 85 (T): N 115.232 115.232 107.612 7.620 RESID 85 (T): HA 4.716 4.716 3.765 0.951 RESID 85 (T): C 174.489 174.489 172.900 1.589 RESID 85 (T): CA 61.618 61.618 63.794 -2.176 RESID 85 (T): CB 70.081 70.081 68.297 1.784 RESID 85 (T): H 8.890 8.890 7.691 1.199 RESID 86 (S): N 117.009 117.009 115.717 1.292 RESID 86 (S): HA 5.046 5.046 4.465 0.581 RESID 86 (S): C 174.473 174.473 175.038 -0.565 RESID 86 (S): CA 55.922 55.922 56.465 -0.543 RESID 86 (S): CB 64.385 64.385 65.792 -1.407 RESID 86 (S): H 7.704 7.704 7.544 0.160 RESID 87 (T): N 118.634 118.634 117.504 1.130 RESID 87 (T): HA 4.065 4.065 3.889 0.176 RESID 87 (T): C 176.047 176.047 175.809 0.238 RESID 87 (T): CA 64.983 64.983 65.208 -0.225 RESID 87 (T): CB 68.045 68.045 68.780 -0.735 RESID 87 (T): H 8.711 8.711 8.568 0.143 RESID 88 (E): N 117.889 117.889 119.092 -1.203 RESID 88 (E): HA 3.881 3.881 4.081 -0.200 RESID 88 (E): C 177.146 177.146 177.642 -0.496 RESID 88 (E): CA 57.814 57.814 58.396 -0.582 RESID 88 (E): CB 28.050 28.050 29.135 -1.085 RESID 88 (E): H 8.152 8.152 8.542 -0.390 RESID 89 (E): N 115.617 115.617 115.967 -0.350 RESID 89 (E): HA 4.149 4.149 4.319 -0.170 RESID 89 (E): C 176.192 176.192 177.274 -1.082 RESID 89 (E): CA 56.133 56.133 57.332 -1.199 RESID 89 (E): CB 29.415 29.415 30.438 -1.023 RESID 89 (E): H 7.311 7.311 7.650 -0.339 RESID 90 (L): N 120.870 120.870 114.721 6.149 RESID 90 (L): HA 4.439 4.439 4.603 -0.164 RESID 90 (L): C 175.267 175.267 177.146 -1.879 RESID 90 (L): CA 53.504 53.504 54.679 -1.175 RESID 90 (L): CB 40.479 40.479 43.227 -2.748 RESID 90 (L): H 7.311 7.311 7.330 -0.019 RESID 91 (S): N 118.376 118.376 114.586 3.790 RESID 91 (S): HA 4.747 4.747 4.672 0.075 RESID 91 (S): C 173.332 173.332 172.606 0.726 RESID 91 (S): CA 56.314 56.314 58.296 -1.982 RESID 91 (S): CB 64.615 64.615 64.913 -0.298 RESID 91 (S): H 8.221 8.221 7.944 0.277 RESID 92 (I): N 122.247 122.247 121.846 0.401 RESID 92 (I): HA 4.537 4.537 4.354 0.183 RESID 92 (I): C 174.059 174.059 174.651 -0.592 RESID 92 (I): CA 59.881 59.881 59.605 0.276 RESID 92 (I): CB 37.820 37.820 42.917 -5.097 RESID 92 (I): H 8.570 8.570 8.368 0.202 RESID 93 (T): N 116.069 116.069 120.127 -4.058 RESID 93 (T): HA 4.580 4.580 4.382 0.198 RESID 93 (T): C 175.049 175.049 174.466 0.583 RESID 93 (T): CA 58.988 58.988 63.953 -4.965 RESID 93 (T): CB 71.362 71.362 67.892 3.470 RESID 93 (T): H 7.224 7.224 8.655 -1.431 RESID 94 (R): N 116.595 116.595 128.911 -12.316 RESID 94 (R): HA 3.077 3.077 4.682 -1.605 RESID 94 (R): C 175.076 175.076 175.890 -0.814 RESID 94 (R): CA 57.119 57.119 54.866 2.253 RESID 94 (R): CB 27.838 27.838 30.364 -2.526 RESID 94 (R): H 8.596 8.596 8.186 0.410 RESID 95 (D): N 113.735 113.735 120.348 -6.613 RESID 95 (D): HA 4.765 4.765 3.937 0.828 RESID 95 (D): C 175.876 175.876 175.339 0.537 RESID 95 (D): CA 53.156 53.156 56.424 -3.268 RESID 95 (D): CB 41.166 41.166 39.026 2.140 RESID 95 (D): H 7.607 7.607 8.733 -1.126 RESID 96 (C): N 116.012 116.012 119.245 -3.233 RESID 96 (C): C 174.361 174.361 176.218 -1.857 RESID 96 (C): CA 56.562 56.562 59.107 -2.545 RESID 96 (C): CB 29.416 29.416 30.407 -0.991 RESID 96 (C): H 7.094 7.094 7.817 -0.723 RESID 97 (E): N 123.087 123.087 122.848 0.239 RESID 97 (E): C 178.748 178.748 178.360 0.388 RESID 97 (E): CA 59.912 59.912 60.068 -0.156 RESID 97 (E): CB 29.195 29.195 29.694 -0.499 RESID 97 (E): H 9.003 9.003 8.122 0.881 RESID 98 (L): N 120.942 120.942 119.149 1.793 RESID 98 (L): HA 3.614 3.614 4.155 -0.541 RESID 98 (L): C 177.796 177.796 178.615 -0.819 RESID 98 (L): CA 58.090 58.090 57.114 0.976 RESID 98 (L): CB 39.778 39.778 41.955 -2.177 RESID 98 (L): H 8.656 8.656 7.669 0.987 RESID 99 (Y): N 118.313 118.313 118.280 0.033 RESID 99 (Y): C 177.077 177.077 178.310 -1.233 RESID 99 (Y): CA 62.622 62.622 62.040 0.582 RESID 99 (Y): CB 38.742 38.742 37.749 0.993 RESID 99 (Y): H 7.522 7.522 8.402 -0.880 RESID 100 (R): N 118.101 118.101 117.519 0.582 RESID 100 (R): C 178.616 178.616 178.511 0.105 RESID 100 (R): CA 59.915 59.915 58.780 1.135 RESID 100 (R): CB 29.100 29.100 30.127 -1.027 RESID 100 (R): H 8.243 8.243 8.498 -0.255 RESID 101 (A): N 120.972 120.972 124.822 -3.850 RESID 101 (A): HA 4.145 4.145 4.224 -0.079 RESID 101 (A): C 181.359 181.359 179.127 2.232 RESID 101 (A): CA 55.057 55.057 55.335 -0.278 RESID 101 (A): CB 17.543 17.543 18.509 -0.966 RESID 101 (A): H 8.352 8.352 8.092 0.260 RESID 102 (L): N 115.683 115.683 118.742 -3.059 RESID 102 (L): HA 4.333 4.333 4.072 0.261 RESID 102 (L): C 178.583 178.583 179.334 -0.751 RESID 102 (L): CA 57.634 57.634 58.266 -0.632 RESID 102 (L): CB 41.716 41.716 41.580 0.136 RESID 102 (L): H 7.960 7.960 8.207 -0.247 RESID 103 (N): N 118.957 118.957 118.265 0.692 RESID 103 (N): C 177.470 177.470 177.854 -0.384 RESID 103 (N): CA 56.974 56.974 56.664 0.310 RESID 103 (N): CB 38.140 38.140 38.610 -0.470 RESID 103 (N): H 9.301 9.301 8.227 1.074 RESID 104 (M): N 113.763 113.763 118.705 -4.942 RESID 104 (M): CA 57.362 57.362 58.392 -1.030 RESID 104 (M): CB 31.895 31.895 32.833 -0.938 RESID 104 (M): H 8.332 8.332 7.919 0.413 RESID 105 (H): N 116.024 116.024 117.171 -1.147 RESID 105 (H): HA 3.764 3.764 4.412 -0.648 RESID 105 (H): C 176.939 176.939 177.549 -0.610 RESID 105 (H): CA 59.069 59.069 59.305 -0.236 RESID 105 (H): H 7.156 7.156 8.104 -0.948 RESID 106 (Y): N 113.161 113.161 118.104 -4.943 RESID 106 (Y): C 173.767 173.767 176.005 -2.238 RESID 106 (Y): CA 58.488 58.488 61.348 -2.860 RESID 106 (Y): CB 38.225 38.225 39.221 -0.996 RESID 106 (Y): H 7.204 7.204 8.389 -1.185 RESID 107 (N): N 118.875 118.875 114.631 4.244 RESID 107 (N): HA 3.922 3.922 4.826 -0.904 RESID 107 (N): C 175.815 175.815 175.145 0.670 RESID 107 (N): CA 51.233 51.233 52.578 -1.345 RESID 107 (N): CB 38.142 38.142 40.631 -2.489 RESID 107 (N): H 8.127 8.127 8.184 -0.057 RESID 108 (K): N 122.850 122.850 125.976 -3.126 RESID 108 (K): HA 3.954 3.954 3.948 0.006 RESID 108 (K): C 177.586 177.586 176.850 0.736 RESID 108 (K): CA 59.749 59.749 58.804 0.945 RESID 108 (K): CB 31.498 31.498 32.602 -1.104 RESID 108 (K): H 7.772 7.772 8.751 -0.979 RESID 109 (A): N 118.054 118.054 120.220 -2.166 RESID 109 (A): HA 4.137 4.137 4.562 -0.425 RESID 109 (A): C 177.889 177.889 176.015 1.874 RESID 109 (A): CA 52.299 52.299 51.337 0.962 RESID 109 (A): CB 17.787 17.787 18.154 -0.367 RESID 109 (A): H 8.307 8.307 7.732 0.575 RESID 110 (N): N 115.542 115.542 119.242 -3.700 RESID 110 (N): HA 4.480 4.480 4.440 0.040 RESID 110 (N): C 174.277 174.277 176.057 -1.780 RESID 110 (N): CA 53.504 53.504 54.681 -1.177 RESID 110 (N): CB 37.283 37.283 39.011 -1.728 RESID 110 (N): H 8.353 8.353 8.142 0.211 RESID 111 (D): N 114.692 114.692 118.010 -3.318 RESID 111 (D): HA 4.485 4.485 4.225 0.260 RESID 111 (D): C 174.868 174.868 174.595 0.273 RESID 111 (D): CA 53.227 53.227 56.203 -2.976 RESID 111 (D): CB 39.228 39.228 39.772 -0.544 RESID 111 (D): H 8.297 8.297 7.955 0.342 RESID 112 (F): N 120.927 120.927 121.243 -0.316 RESID 112 (F): HA 4.752 4.752 4.323 0.429 RESID 112 (F): C 174.633 174.633 175.636 -1.003 RESID 112 (F): CA 56.346 56.346 58.271 -1.925 RESID 112 (F): H 7.784 7.784 7.459 0.325 RESID 113 (E): N 128.111 128.111 127.061 1.050 RESID 113 (E): HA 4.011 4.011 4.225 -0.214 RESID 113 (E): C 173.502 173.502 175.561 -2.059 RESID 113 (E): CA 55.100 55.100 55.384 -0.284 RESID 113 (E): H 7.752 7.752 7.843 -0.091 RESID 114 (V): N 129.326 129.326 119.982 9.344 RESID 114 (V): HA 3.241 3.241 4.182 -0.941 RESID 114 (V): CA 60.838 60.838 60.449 0.389 RESID 114 (V): CB 32.609 32.609 31.099 1.510 RESID 114 (V): H 8.008 8.008 7.641 0.367 RESID 115 (P): HA 4.429 4.429 4.723 -0.294 RESID 115 (P): C 177.421 177.421 177.888 -0.467 RESID 115 (P): CA 61.882 61.882 62.117 -0.235 RESID 115 (P): CB 30.974 30.974 32.904 -1.930 RESID 116 (E): N 123.936 123.936 119.273 4.663 RESID 116 (E): C 179.034 179.034 178.906 0.128 RESID 116 (E): CA 58.913 58.913 59.735 -0.822 RESID 116 (E): CB 28.378 28.378 29.209 -0.831 RESID 116 (E): H 8.757 8.757 8.958 -0.201 RESID 117 (R): N 116.943 116.943 119.779 -2.836 RESID 117 (R): C 177.570 177.570 178.161 -0.591 RESID 117 (R): CA 57.033 57.033 58.665 -1.632 RESID 117 (R): CB 28.172 28.172 29.761 -1.589 RESID 117 (R): H 8.733 8.733 8.635 0.098 RESID 118 (F): N 117.528 117.528 120.306 -2.778 RESID 118 (F): HA 4.137 4.137 4.208 -0.071 RESID 118 (F): C 176.992 176.992 177.156 -0.164 RESID 118 (F): CA 61.627 61.627 61.730 -0.103 RESID 118 (F): CB 37.386 37.386 38.906 -1.520 RESID 118 (F): H 7.606 7.606 8.001 -0.395 RESID 119 (L): N 118.483 118.483 117.953 0.530 RESID 119 (L): HA 3.684 3.684 4.046 -0.362 RESID 119 (L): C 178.802 178.802 179.052 -0.250 RESID 119 (L): CA 59.875 59.875 56.783 3.092 RESID 119 (L): CB 39.453 39.453 40.354 -0.901 RESID 119 (L): H 7.248 7.248 7.694 -0.446 RESID 120 (E): N 117.870 117.870 121.169 -3.299 RESID 120 (E): C 179.932 179.932 179.495 0.437 RESID 120 (E): CA 59.150 59.150 59.198 -0.048 RESID 120 (E): CB 28.878 28.878 29.462 -0.584 RESID 120 (E): H 7.423 7.423 8.361 -0.938 RESID 121 (V): N 120.777 120.777 120.304 0.473 RESID 121 (V): HA 3.545 3.545 3.722 -0.177 RESID 121 (V): C 179.302 179.302 177.907 1.395 RESID 121 (V): CA 66.875 66.875 66.909 -0.034 RESID 121 (V): CB 30.823 30.823 31.557 -0.734 RESID 121 (V): H 8.313 8.313 8.225 0.088 RESID 122 (A): N 127.029 127.029 121.493 5.536 RESID 122 (A): HA 4.251 4.251 3.911 0.340 RESID 122 (A): C 178.366 178.366 179.312 -0.946 RESID 122 (A): CA 54.748 54.748 55.412 -0.664 RESID 122 (A): CB 16.565 16.565 17.997 -1.432 RESID 122 (A): H 8.896 8.896 7.895 1.001 RESID 123 (Q): N 119.887 119.887 119.530 0.357 RESID 123 (Q): C 177.908 177.908 178.551 -0.643 RESID 123 (Q): CA 60.671 60.671 59.026 1.645 RESID 123 (Q): H 8.349 8.349 7.789 0.560 RESID 124 (I): N 120.632 120.632 118.448 2.184 RESID 124 (I): HA 3.651 3.651 3.850 -0.199 RESID 124 (I): C 178.703 178.703 178.215 0.488 RESID 124 (I): CA 65.945 65.945 64.727 1.218 RESID 124 (I): H 8.204 8.204 8.137 0.067 RESID 125 (T): N 115.084 115.084 116.693 -1.609 RESID 125 (T): C 175.568 175.568 176.481 -0.913 RESID 125 (T): CA 67.872 67.872 66.812 1.060 RESID 125 (T): H 8.399 8.399 8.301 0.098 RESID 126 (L): N 125.011 125.011 122.419 2.592 RESID 126 (L): HA 4.085 4.085 4.417 -0.332 RESID 126 (L): C 178.559 178.559 178.064 0.495 RESID 126 (L): CA 58.843 58.843 57.851 0.992 RESID 126 (L): CB 41.421 41.421 41.729 -0.308 RESID 126 (L): H 8.728 8.728 8.060 0.668 RESID 127 (R): N 117.076 117.076 119.838 -2.762 RESID 127 (R): HA 3.929 3.929 4.341 -0.412 RESID 127 (R): C 177.984 177.984 178.395 -0.411 RESID 127 (R): CA 60.685 60.685 60.131 0.554 RESID 127 (R): CB 28.079 28.079 30.056 -1.977 RESID 127 (R): H 8.213 8.213 8.462 -0.249 RESID 128 (E): N 118.617 118.617 118.467 0.150 RESID 128 (E): HA 4.147 4.147 3.934 0.213 RESID 128 (E): C 181.150 181.150 179.110 2.040 RESID 128 (E): CA 59.508 59.508 58.807 0.701 RESID 128 (E): H 8.478 8.478 7.884 0.594 RESID 129 (F): N 119.267 119.267 119.730 -0.463 RESID 129 (F): HA 4.104 4.104 4.230 -0.126 RESID 129 (F): C 177.170 177.170 177.845 -0.675 RESID 129 (F): CA 63.694 63.694 62.339 1.355 RESID 129 (F): H 8.570 8.570 8.388 0.182 RESID 130 (F): N 118.739 118.739 118.024 0.715 RESID 130 (F): HA 3.884 3.884 4.198 -0.314 RESID 130 (F): C 175.860 175.860 177.082 -1.222 RESID 130 (F): CA 62.819 62.819 61.051 1.768 RESID 130 (F): H 8.740 8.740 8.596 0.144 RESID 131 (N): N 116.028 116.028 118.905 -2.877 RESID 131 (N): HA 4.373 4.373 3.683 0.690 RESID 131 (N): C 178.228 178.228 177.311 0.917 RESID 131 (N): CA 55.150 55.150 56.199 -1.049 RESID 131 (N): H 8.864 8.864 7.945 0.919 RESID 132 (A): N 120.922 120.922 122.133 -1.211 RESID 132 (A): HA 4.020 4.020 4.051 -0.031 RESID 132 (A): C 178.515 178.515 179.655 -1.140 RESID 132 (A): CA 54.924 54.924 54.722 0.202 RESID 132 (A): CB 18.441 18.441 18.143 0.298 RESID 132 (A): H 7.745 7.745 7.747 -0.002 RESID 133 (I): N 118.200 118.200 120.138 -1.938 RESID 133 (I): HA 3.235 3.235 4.031 -0.796 RESID 133 (I): C 180.606 180.606 178.059 2.547 RESID 133 (I): CA 65.215 65.215 65.414 -0.199 RESID 133 (I): CB 38.291 38.291 38.240 0.051 RESID 133 (I): H 7.999 7.999 8.065 -0.066 RESID 134 (I): N 122.564 122.564 119.650 2.914 RESID 134 (I): HA 3.788 3.788 3.766 0.022 RESID 134 (I): C 177.215 177.215 177.321 -0.106 RESID 134 (I): CA 63.584 63.584 64.007 -0.423 RESID 134 (I): CB 35.636 35.636 37.765 -2.129 RESID 134 (I): H 8.670 8.670 8.110 0.560 RESID 135 (A): N 119.989 119.989 121.031 -1.042 RESID 135 (A): HA 4.357 4.357 4.152 0.205 RESID 135 (A): C 177.786 177.786 178.406 -0.620 RESID 135 (A): CA 51.521 51.521 53.618 -2.097 RESID 135 (A): CB 18.839 18.839 19.783 -0.944 RESID 135 (A): H 6.898 6.898 7.931 -1.033 RESID 136 (G): N 107.682 107.682 104.362 3.320 RESID 136 (G): C 176.324 176.324 175.248 1.076 RESID 136 (G): CA 45.469 45.469 45.147 0.322 RESID 136 (G): H 7.913 7.913 7.997 -0.084 RESID 137 (K): N 117.213 117.213 120.879 -3.666 RESID 137 (K): HA 4.004 4.004 4.477 -0.473 RESID 137 (K): C 176.616 176.616 176.702 -0.086 RESID 137 (K): CA 57.499 57.499 56.002 1.496 RESID 137 (K): CB 30.927 30.927 32.648 -1.722 RESID 137 (K): H 8.312 8.312 8.518 -0.206 RESID 138 (D): N 113.545 113.545 120.381 -6.836 RESID 138 (D): HA 3.061 3.061 4.241 -1.180 RESID 138 (D): C 174.698 174.698 176.111 -1.413 RESID 138 (D): CA 53.694 53.694 54.428 -0.734 RESID 138 (D): CB 36.008 36.008 38.827 -2.819 RESID 138 (D): H 8.465 8.465 8.461 0.004 RESID 139 (V): N 115.191 115.191 116.127 -0.936 RESID 139 (V): HA 3.886 3.886 4.263 -0.377 RESID 139 (V): C 175.889 175.889 175.168 0.721 RESID 139 (V): CA 62.793 62.793 60.904 1.889 RESID 139 (V): CB 30.662 30.662 32.666 -2.004 RESID 139 (V): H 6.610 6.610 8.078 -1.468 RESID 140 (D): N 123.363 123.363 119.064 4.299 RESID 140 (D): C 175.234 175.234 174.855 0.379 RESID 140 (D): CA 50.221 50.221 56.844 -6.623 RESID 140 (D): CB 42.254 42.254 38.947 3.307 RESID 140 (D): H 7.553 7.553 7.798 -0.245 RESID 141 (P): HA 4.682 4.682 4.271 0.411 RESID 141 (P): C 178.678 178.678 178.471 0.207 RESID 141 (P): CA 64.532 64.532 65.308 -0.776 RESID 141 (P): CB 31.331 31.331 31.483 -0.152 RESID 142 (S): N 114.421 114.421 113.434 0.987 RESID 142 (S): HA 4.565 4.565 4.304 0.261 RESID 142 (S): C 176.524 176.524 176.930 -0.406 RESID 142 (S): CA 58.711 58.711 60.285 -1.574 RESID 142 (S): CB 62.783 62.783 62.184 0.599 RESID 142 (S): H 8.703 8.703 8.394 0.309 RESID 143 (W): N 123.598 123.598 123.030 0.568 RESID 143 (W): HA 4.136 4.136 4.074 0.062 RESID 143 (W): C 177.113 177.113 177.961 -0.848 RESID 143 (W): CA 59.803 59.803 61.444 -1.641 RESID 143 (W): CB 26.364 26.364 29.037 -2.672 RESID 143 (W): H 8.374 8.374 7.829 0.545 RESID 144 (K): N 119.293 119.293 118.261 1.032 RESID 144 (K): HA 2.719 2.719 3.502 -0.783 RESID 144 (K): C 177.243 177.243 177.827 -0.584 RESID 144 (K): CA 58.851 58.851 59.378 -0.527 RESID 144 (K): CB 29.373 29.373 31.119 -1.746 RESID 144 (K): H 7.196 7.196 8.459 -1.263 RESID 145 (K): N 116.440 116.440 119.279 -2.839 RESID 145 (K): HA 3.490 3.490 4.042 -0.552 RESID 145 (K): C 179.149 179.149 178.905 0.244 RESID 145 (K): CA 59.271 59.271 58.777 0.494 RESID 145 (K): CB 30.521 30.521 31.613 -1.092 RESID 145 (K): H 7.389 7.389 7.735 -0.346 RESID 146 (A): N 118.582 118.582 123.099 -4.517 RESID 146 (A): HA 3.932 3.932 4.004 -0.072 RESID 146 (A): C 179.968 179.968 179.668 0.300 RESID 146 (A): CA 54.241 54.241 54.866 -0.625 RESID 146 (A): CB 17.689 17.689 18.226 -0.537 RESID 146 (A): H 7.112 7.112 8.151 -1.039 RESID 147 (I): N 118.537 118.537 118.783 -0.246 RESID 147 (I): HA 3.642 3.642 3.539 0.103 RESID 147 (I): C 178.919 178.919 178.177 0.742 RESID 147 (I): CA 64.418 64.418 63.443 0.975 RESID 147 (I): CB 36.519 36.519 36.404 0.115 RESID 147 (I): H 6.734 6.734 7.823 -1.089 RESID 148 (Y): N 121.033 121.033 118.955 2.078 RESID 148 (Y): HA 4.489 4.489 4.150 0.339 RESID 148 (Y): C 178.348 178.348 178.551 -0.203 RESID 148 (Y): CA 57.389 57.389 59.525 -2.136 RESID 148 (Y): CB 35.280 35.280 36.745 -1.465 RESID 148 (Y): H 8.126 8.126 8.161 -0.035 RESID 149 (K): N 114.484 114.484 119.326 -4.842 RESID 149 (K): C 178.051 178.051 178.892 -0.841 RESID 149 (K): CA 59.036 59.036 59.706 -0.670 RESID 149 (K): CB 31.575 31.575 32.458 -0.883 RESID 149 (K): H 7.364 7.364 7.958 -0.594 RESID 150 (V): N 117.812 117.812 117.342 0.470 RESID 150 (V): HA 3.770 3.770 3.790 -0.020 RESID 150 (V): C 178.786 178.786 177.369 1.417 RESID 150 (V): CA 65.070 65.070 65.647 -0.577 RESID 150 (V): CB 29.515 29.515 31.194 -1.679 RESID 150 (V): H 7.254 7.254 7.905 -0.651 RESID 151 (I): N 117.884 117.884 112.912 4.972 RESID 151 (I): C 180.539 180.539 177.208 3.331 RESID 151 (I): CA 61.490 61.490 62.820 -1.330 RESID 151 (I): CB 33.994 33.994 38.863 -4.869 RESID 151 (I): H 8.154 8.154 7.836 0.318 RESID 152 (C): N 118.649 118.649 121.342 -2.693 RESID 152 (C): HA 4.153 4.153 4.171 -0.018 RESID 152 (C): C 174.888 174.888 176.509 -1.621 RESID 152 (C): CA 61.052 61.052 61.370 -0.318 RESID 152 (C): CB 36.364 36.364 27.037 9.328 RESID 152 (C): H 8.711 8.711 8.201 0.510 RESID 153 (K): N 118.498 118.498 118.190 0.308 RESID 153 (K): C 177.389 177.389 177.253 0.136 RESID 153 (K): CA 56.243 56.243 57.994 -1.751 RESID 153 (K): CB 31.343 31.343 32.286 -0.943 RESID 153 (K): H 6.782 6.782 7.902 -1.120 RESID 154 (L): N 117.318 117.318 117.301 0.017 RESID 154 (L): HA 4.576 4.576 4.497 0.079 RESID 154 (L): C 177.161 177.161 177.006 0.155 RESID 154 (L): CA 53.782 53.782 54.486 -0.704 RESID 154 (L): CB 40.881 40.881 43.173 -2.292 RESID 154 (L): H 7.616 7.616 7.400 0.216 RESID 155 (D): N 121.564 121.564 119.382 2.182 RESID 155 (D): C 177.094 177.094 175.835 1.259 RESID 155 (D): CA 55.732 55.732 54.785 0.947 RESID 155 (D): CB 40.139 40.139 41.561 -1.422 RESID 155 (D): H 7.582 7.582 7.573 0.009 RESID 156 (S): N 117.352 117.352 114.256 3.096 RESID 156 (S): HA 4.818 4.818 4.587 0.231 RESID 156 (S): C 173.409 173.409 174.090 -0.681 RESID 156 (S): CA 57.073 57.073 58.850 -1.777 RESID 156 (S): CB 65.150 65.150 65.216 -0.066 RESID 156 (S): H 8.846 8.846 8.791 0.055 RESID 157 (E): N 120.688 120.688 117.938 2.750 RESID 157 (E): HA 4.038 4.038 4.366 -0.328 RESID 157 (E): C 176.332 176.332 174.480 1.852 RESID 157 (E): CA 56.464 56.464 55.833 0.631 RESID 157 (E): CB 29.206 29.206 30.262 -1.056 RESID 157 (E): H 8.356 8.356 7.869 0.487 RESID 158 (V): N 126.906 126.906 115.565 11.341 RESID 158 (V): HA 3.449 3.449 4.430 -0.981 RESID 158 (V): C 176.382 176.382 174.298 2.084 RESID 158 (V): CA 59.584 59.584 59.591 -0.007 RESID 158 (V): CB 31.160 31.160 31.634 -0.474 RESID 158 (V): H 8.561 8.561 8.318 0.243 RESID 159 (P): HA 4.403 4.403 4.302 0.101 RESID 159 (P): C 176.757 176.757 175.804 0.953 RESID 159 (P): CA 63.845 63.845 62.344 1.501 RESID 159 (P): CB 32.106 32.106 31.120 0.986 RESID 160 (E): N 122.904 122.904 121.155 1.749 RESID 160 (E): HA 4.008 4.008 3.818 0.190 RESID 160 (E): C 179.132 179.132 175.641 3.491 RESID 160 (E): CA 59.407 59.407 58.834 0.573 RESID 160 (E): CB 28.991 28.991 29.967 -0.976 RESID 160 (E): H 8.650 8.650 8.407 0.243 RESID 161 (I): N 119.782 119.782 117.667 2.115 RESID 161 (I): HA 4.146 4.146 4.212 -0.066 RESID 161 (I): C 176.176 176.176 174.977 1.199 RESID 161 (I): CA 62.034 62.034 60.232 1.802 RESID 161 (I): CB 37.113 37.113 38.400 -1.286 RESID 161 (I): H 8.448 8.448 7.570 0.878 RESID 162 (F): N 117.594 117.594 125.918 -8.324 RESID 162 (F): C 176.115 176.115 177.335 -1.220 RESID 162 (F): CA 61.009 61.009 60.770 0.239 RESID 162 (F): CB 38.394 38.394 39.250 -0.856 RESID 162 (F): H 8.145 8.145 8.832 -0.687 RESID 163 (K): N 116.083 116.083 119.025 -2.942 RESID 163 (K): C 178.196 178.196 177.142 1.054 RESID 163 (K): CA 58.136 58.136 58.438 -0.302 RESID 163 (K): CB 31.694 31.694 32.812 -1.118 RESID 163 (K): H 8.232 8.232 8.096 0.136 RESID 164 (S): N 113.680 113.680 112.197 1.483 RESID 164 (S): CA 55.205 55.205 56.023 -0.818 RESID 164 (S): CB 63.265 63.265 63.789 -0.524 RESID 164 (S): H 7.708 7.708 7.791 -0.083 RESID 165 (P): HA 4.580 4.580 4.496 0.084 RESID 165 (P): C 177.541 177.541 176.907 0.634 RESID 165 (P): CA 63.950 63.950 64.777 -0.827 RESID 165 (P): CB 30.686 30.686 32.194 -1.508 RESID 166 (N): N 116.304 116.304 113.154 3.150 RESID 166 (N): HA 5.029 5.029 4.847 0.182 RESID 166 (N): C 175.811 175.811 176.438 -0.627 RESID 166 (N): CA 51.962 51.962 53.513 -1.551 RESID 166 (N): CB 37.915 37.915 38.955 -1.040 RESID 166 (N): H 8.216 8.216 8.469 -0.253 RESID 167 (C): N 116.078 116.078 121.238 -5.160 RESID 167 (C): HA 4.011 4.011 4.349 -0.338 RESID 167 (C): C 175.057 175.057 175.972 -0.915 RESID 167 (C): CA 59.816 59.816 60.743 -0.927 RESID 167 (C): CB 27.446 27.446 26.986 0.460 RESID 167 (C): H 7.246 7.246 7.972 -0.726 RESID 168 (L): N 120.082 120.082 121.383 -1.301 RESID 168 (L): HA 3.880 3.880 4.171 -0.291 RESID 168 (L): C 178.541 178.541 177.674 0.867 RESID 168 (L): CA 57.734 57.734 56.767 0.967 RESID 168 (L): CB 38.825 38.825 39.984 -1.159 RESID 168 (L): H 8.451 8.451 7.912 0.539 RESID 169 (Q): N 116.700 116.700 119.508 -2.808 RESID 169 (Q): HA 4.064 4.064 3.982 0.082 RESID 169 (Q): C 177.378 177.378 177.474 -0.096 RESID 169 (Q): CA 57.675 57.675 58.781 -1.106 RESID 169 (Q): CB 27.710 27.710 28.548 -0.838 RESID 169 (Q): H 7.665 7.665 7.583 0.082 RESID 170 (E): N 116.701 116.701 115.507 1.194 RESID 170 (E): HA 4.214 4.214 4.237 -0.023 RESID 170 (E): C 177.730 177.730 177.868 -0.138 RESID 170 (E): CA 56.899 56.899 56.674 0.225 RESID 170 (E): H 7.405 7.405 7.812 -0.407 RESID 171 (L): N 118.021 118.021 118.941 -0.920 RESID 171 (L): HA 4.209 4.209 4.162 0.047 RESID 171 (L): C 177.005 177.005 178.295 -1.290 RESID 171 (L): CA 55.870 55.870 57.063 -1.193 RESID 171 (L): CB 43.680 43.680 42.288 1.392 RESID 171 (L): H 7.823 7.823 7.665 0.158 RESID 172 (L): N 117.580 117.580 114.861 2.719 RESID 172 (L): HA 4.571 4.571 4.457 0.114 RESID 172 (L): C 176.411 176.411 175.857 0.554 RESID 172 (L): CA 53.972 53.972 54.551 -0.579 RESID 172 (L): CB 40.483 40.483 39.574 0.909 RESID 172 (L): H 7.306 7.306 7.477 -0.171 RESID 173 (H): N 123.310 123.310 120.753 2.557 RESID 173 (H): C 179.022 179.022 173.921 5.101 RESID 173 (H): CA 56.693 56.693 55.713 0.980 RESID 173 (H): CB 29.371 29.371 32.853 -3.482 RESID 173 (H): H 8.028 8.028 7.852 0.176 N HA C CA CB H RESID 13 (M): -2.180 ----- 0.673 -0.245 1.295 -0.176 RESID 14 (Q): -5.041 -0.192 1.649 -0.049 -1.103 0.393 RESID 15 (E): -2.805 ----- 0.202 1.071 -2.473 0.229 RESID 16 (G): 2.237 ----- -0.793 -0.897 ----- -0.393 RESID 17 (L): 1.280 ----- 1.832 -1.164 -0.952 0.188 RESID 18 (S): 13.987 ----- ----- -1.469 1.945 3.831 RESID 19 (P): ----- ----- -2.266 ----- ----- ----- RESID 20 (N): 5.324 ----- ----- ----- ----- -0.689 RESID 25 (A): ----- ----- ----- ----- -0.446 ----- RESID 26 (K): -0.982 ----- ----- -3.652 ----- -1.136 RESID 31 (Y): ----- 0.371 -3.286 0.176 ----- ----- RESID 32 (T): 3.116 -0.074 -4.253 -6.609 0.966 0.306 RESID 33 (R): 6.387 ----- 2.136 -3.387 0.844 1.601 RESID 34 (Y): 1.691 ----- ----- -3.454 ----- 0.991 RESID 35 (P): ----- ----- -0.041 ----- ----- ----- RESID 36 (S): -4.880 ----- 2.913 2.265 ----- -0.083 RESID 37 (S): -0.247 ----- 1.428 0.090 5.554 -0.437 RESID 38 (N): -4.750 -0.138 0.229 -0.238 -0.619 0.687 RESID 39 (M): 2.715 0.505 0.756 1.161 0.322 0.244 RESID 40 (L): -3.507 -0.064 -0.060 -0.069 -1.166 0.074 RESID 41 (K): -0.927 -0.913 -0.227 0.765 -1.005 -0.240 RESID 42 (T): -3.273 0.046 -1.143 -1.332 -0.767 -0.580 RESID 43 (Y): -0.699 -0.208 -2.480 3.131 -0.339 0.307 RESID 44 (F): 4.827 -0.039 0.296 1.494 -1.109 -0.035 RESID 45 (S): -3.583 -0.115 -1.658 -0.227 -0.657 -0.054 RESID 46 (D): -2.660 -0.075 -1.074 -1.599 -1.925 1.321 RESID 47 (V): 0.009 0.390 -0.481 -0.835 1.145 0.504 RESID 48 (K): -3.464 0.362 -0.416 -0.965 -1.240 -0.132 RESID 49 (F): -0.930 -0.529 -0.459 2.904 1.415 0.722 RESID 50 (N): -6.836 ----- 0.129 0.007 ----- -0.971 RESID 51 (R): -1.369 ----- ----- -0.596 ----- -1.213 RESID 52 (C): 1.346 -0.113 1.387 -0.629 ----- -0.548 RESID 53 (I): -0.014 -0.292 0.177 0.251 -0.127 0.452 RESID 54 (T): ----- ----- -0.583 -0.251 ----- ----- RESID 55 (S): -2.253 ----- ----- ----- ----- -0.110 RESID 56 (Q): ----- ----- 1.688 ----- ----- ----- RESID 57 (L): -4.191 1.545 0.088 -1.956 -4.502 0.613 RESID 58 (I): 3.534 1.152 -0.683 -2.995 -6.872 -0.211 RESID 59 (K): 0.820 ----- -1.900 -1.344 7.187 -0.536 RESID 60 (W): -2.194 -0.822 -0.683 0.638 3.343 -0.624 RESID 61 (F): 1.486 -0.276 ----- 1.184 ----- -0.733 RESID 62 (S): 6.064 ----- 0.761 -5.559 ----- 0.365 RESID 63 (N): -6.599 ----- -0.389 3.484 ----- -0.194 RESID 64 (F): -9.584 ----- ----- -5.971 ----- -1.559 RESID 65 (R): -1.404 ----- ----- 0.249 ----- -0.714 RESID 66 (E): 0.545 0.563 -4.288 0.457 ----- -0.736 RESID 67 (F): -8.047 ----- -1.579 -0.692 ----- -1.025 RESID 68 (Y): -1.734 ----- -0.421 0.111 ----- -1.130 RESID 69 (Y): -3.489 0.022 2.661 -0.805 ----- 0.988 RESID 70 (I): 5.760 0.374 1.489 0.646 -1.201 0.055 RESID 71 (Q): -0.328 0.284 -0.370 -0.492 ----- 0.129 RESID 72 (M): -0.499 0.050 -0.987 -0.243 ----- 0.059 RESID 73 (E): -1.549 0.436 -1.398 1.193 ----- -0.148 RESID 74 (K): 0.228 -0.141 0.501 1.804 ----- 0.170 RESID 75 (Y): -2.448 -0.097 0.769 3.412 ----- 0.411 RESID 76 (A): 3.388 0.165 -0.303 0.923 0.284 0.121 RESID 77 (R): -3.302 -0.039 1.088 0.992 ----- 0.292 RESID 78 (Q): 1.321 -0.243 -0.701 0.519 -0.440 0.089 RESID 79 (A): -2.736 0.315 0.352 -0.380 -1.281 -0.013 RESID 80 (I): 0.897 0.068 2.883 2.269 0.611 -0.313 RESID 81 (N): 2.305 -0.052 -0.412 -0.084 -1.189 0.089 RESID 82 (D): 1.903 0.016 -0.382 0.415 -1.560 0.333 RESID 83 (G): 0.228 ----- -0.619 -0.087 ----- -0.177 RESID 84 (V): 2.919 0.095 0.452 -0.166 -1.377 0.283 RESID 85 (T): 7.620 0.951 1.589 -2.176 1.784 1.199 RESID 86 (S): 1.292 0.581 -0.565 -0.543 -1.407 0.160 RESID 87 (T): 1.130 0.176 0.238 -0.225 -0.735 0.143 RESID 88 (E): -1.203 -0.200 -0.496 -0.582 -1.085 -0.390 RESID 89 (E): -0.350 -0.170 -1.082 -1.199 -1.023 -0.339 RESID 90 (L): 6.149 -0.164 -1.879 -1.175 -2.748 -0.019 RESID 91 (S): 3.790 0.075 0.726 -1.982 -0.298 0.277 RESID 92 (I): 0.401 0.183 -0.592 0.276 -5.097 0.202 RESID 93 (T): -4.058 0.198 0.583 -4.965 3.470 -1.431 RESID 94 (R): -12.316 -1.605 -0.814 2.253 -2.526 0.410 RESID 95 (D): -6.613 0.828 0.537 -3.268 2.140 -1.126 RESID 96 (C): -3.233 ----- -1.857 -2.545 -0.991 -0.723 RESID 97 (E): 0.239 ----- 0.388 -0.156 -0.499 0.881 RESID 98 (L): 1.793 -0.541 -0.819 0.976 -2.177 0.987 RESID 99 (Y): 0.033 ----- -1.233 0.582 0.993 -0.880 RESID 100 (R): 0.582 ----- 0.105 1.135 -1.027 -0.255 RESID 101 (A): -3.850 -0.079 2.232 -0.278 -0.966 0.260 RESID 102 (L): -3.059 0.261 -0.751 -0.632 0.136 -0.247 RESID 103 (N): 0.692 ----- -0.384 0.310 -0.470 1.074 RESID 104 (M): -4.942 ----- ----- -1.030 -0.938 0.413 RESID 105 (H): -1.147 -0.648 -0.610 -0.236 ----- -0.948 RESID 106 (Y): -4.943 ----- -2.238 -2.860 -0.996 -1.185 RESID 107 (N): 4.244 -0.904 0.670 -1.345 -2.489 -0.057 RESID 108 (K): -3.126 0.006 0.736 0.945 -1.104 -0.979 RESID 109 (A): -2.166 -0.425 1.874 0.962 -0.367 0.575 RESID 110 (N): -3.700 0.040 -1.780 -1.177 -1.728 0.211 RESID 111 (D): -3.318 0.260 0.273 -2.976 -0.544 0.342 RESID 112 (F): -0.316 0.429 -1.003 -1.925 ----- 0.325 RESID 113 (E): 1.050 -0.214 -2.059 -0.284 ----- -0.091 RESID 114 (V): 9.344 -0.941 ----- 0.389 1.510 0.367 RESID 115 (P): ----- -0.294 -0.467 -0.235 -1.930 ----- RESID 116 (E): 4.663 ----- 0.128 -0.822 -0.831 -0.201 RESID 117 (R): -2.836 ----- -0.591 -1.632 -1.589 0.098 RESID 118 (F): -2.778 -0.071 -0.164 -0.103 -1.520 -0.395 RESID 119 (L): 0.530 -0.362 -0.250 3.092 -0.901 -0.446 RESID 120 (E): -3.299 ----- 0.437 -0.048 -0.584 -0.938 RESID 121 (V): 0.473 -0.177 1.395 -0.034 -0.734 0.088 RESID 122 (A): 5.536 0.340 -0.946 -0.664 -1.432 1.001 RESID 123 (Q): 0.357 ----- -0.643 1.645 ----- 0.560 RESID 124 (I): 2.184 -0.199 0.488 1.218 ----- 0.067 RESID 125 (T): -1.609 ----- -0.913 1.060 ----- 0.098 RESID 126 (L): 2.592 -0.332 0.495 0.992 -0.308 0.668 RESID 127 (R): -2.762 -0.412 -0.411 0.554 -1.977 -0.249 RESID 128 (E): 0.150 0.213 2.040 0.701 ----- 0.594 RESID 129 (F): -0.463 -0.126 -0.675 1.355 ----- 0.182 RESID 130 (F): 0.715 -0.314 -1.222 1.768 ----- 0.144 RESID 131 (N): -2.877 0.690 0.917 -1.049 ----- 0.919 RESID 132 (A): -1.211 -0.031 -1.140 0.202 0.298 -0.002 RESID 133 (I): -1.938 -0.796 2.547 -0.199 0.051 -0.066 RESID 134 (I): 2.914 0.022 -0.106 -0.423 -2.129 0.560 RESID 135 (A): -1.042 0.205 -0.620 -2.097 -0.944 -1.033 RESID 136 (G): 3.320 ----- 1.076 0.322 ----- -0.084 RESID 137 (K): -3.666 -0.473 -0.086 1.496 -1.722 -0.206 RESID 138 (D): -6.836 -1.180 -1.413 -0.734 -2.819 0.004 RESID 139 (V): -0.936 -0.377 0.721 1.889 -2.004 -1.468 RESID 140 (D): 4.299 ----- 0.379 -6.623 3.307 -0.245 RESID 141 (P): ----- 0.411 0.207 -0.776 -0.152 ----- RESID 142 (S): 0.987 0.261 -0.406 -1.574 0.599 0.309 RESID 143 (W): 0.568 0.062 -0.848 -1.641 -2.672 0.545 RESID 144 (K): 1.032 -0.783 -0.584 -0.527 -1.746 -1.263 RESID 145 (K): -2.839 -0.552 0.244 0.494 -1.092 -0.346 RESID 146 (A): -4.517 -0.072 0.300 -0.625 -0.537 -1.039 RESID 147 (I): -0.246 0.103 0.742 0.975 0.115 -1.089 RESID 148 (Y): 2.078 0.339 -0.203 -2.136 -1.465 -0.035 RESID 149 (K): -4.842 ----- -0.841 -0.670 -0.883 -0.594 RESID 150 (V): 0.470 -0.020 1.417 -0.577 -1.679 -0.651 RESID 151 (I): 4.972 ----- 3.331 -1.330 -4.869 0.318 RESID 152 (C): -2.693 -0.018 -1.621 -0.318 9.328 0.510 RESID 153 (K): 0.308 ----- 0.136 -1.751 -0.943 -1.120 RESID 154 (L): 0.017 0.079 0.155 -0.704 -2.292 0.216 RESID 155 (D): 2.182 ----- 1.259 0.947 -1.422 0.009 RESID 156 (S): 3.096 0.231 -0.681 -1.777 -0.066 0.055 RESID 157 (E): 2.750 -0.328 1.852 0.631 -1.056 0.487 RESID 158 (V): 11.341 -0.981 2.084 -0.007 -0.474 0.243 RESID 159 (P): ----- 0.101 0.953 1.501 0.986 ----- RESID 160 (E): 1.749 0.190 3.491 0.573 -0.976 0.243 RESID 161 (I): 2.115 -0.066 1.199 1.802 -1.286 0.878 RESID 162 (F): -8.324 ----- -1.220 0.239 -0.856 -0.687 RESID 163 (K): -2.942 ----- 1.054 -0.302 -1.118 0.136 RESID 164 (S): 1.483 ----- ----- -0.818 -0.524 -0.083 RESID 165 (P): ----- 0.084 0.634 -0.827 -1.508 ----- RESID 166 (N): 3.150 0.182 -0.627 -1.551 -1.040 -0.253 RESID 167 (C): -5.160 -0.338 -0.915 -0.927 0.460 -0.726 RESID 168 (L): -1.301 -0.291 0.867 0.967 -1.159 0.539 RESID 169 (Q): -2.808 0.082 -0.096 -1.106 -0.838 0.082 RESID 170 (E): 1.194 -0.023 -0.138 0.225 ----- -0.407 RESID 171 (L): -0.920 0.047 -1.290 -1.193 1.392 0.158 RESID 172 (L): 2.719 0.114 0.554 -0.579 0.909 -0.171 RESID 173 (H): 2.557 ----- 5.101 0.980 -3.482 0.176 DATA CS_STAT_INFO N RMS: 3.791 ppm Count: 144 Average Difference: 0.267 +/- 3.795 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 104 Average Difference: 0.043 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.371 ppm Count: 141 Average Difference: -0.008 +/- 1.376 ppm DATA CS_STAT_INFO CA RMS: 1.746 ppm Count: 148 Average Difference: 0.347 +/- 1.717 ppm DATA CS_STAT_INFO CB RMS: 2.117 ppm Count: 112 Average Difference: 0.585 +/- 2.044 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 144 Average Difference: 0.019 +/- 0.695 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 128.665 -3.498 RESID 12 (A): C 177.566 177.566 176.143 1.423 RESID 12 (A): CA 52.067 52.067 50.726 1.341 RESID 12 (A): CB 18.456 18.456 20.556 -2.100 RESID 12 (A): H 8.311 8.311 7.815 0.496 RESID 13 (M): N 119.278 119.278 119.410 -0.132 RESID 13 (M): C 176.325 176.325 176.768 -0.443 RESID 13 (M): CA 54.992 54.992 54.941 0.052 RESID 13 (M): CB 32.308 32.308 32.465 -0.157 RESID 13 (M): H 8.269 8.269 8.295 -0.026 RESID 14 (Q): N 120.869 120.869 125.336 -4.467 RESID 14 (Q): HA 4.399 4.399 4.285 0.114 RESID 14 (Q): C 175.644 175.644 174.739 0.905 RESID 14 (Q): CA 55.139 55.139 55.507 -0.368 RESID 14 (Q): CB 29.051 29.051 26.628 2.423 RESID 14 (Q): H 8.501 8.501 8.973 -0.472 RESID 15 (E): N 122.042 122.042 120.373 1.669 RESID 15 (E): C 176.242 176.242 176.463 -0.221 RESID 15 (E): CA 56.064 56.064 55.972 0.092 RESID 15 (E): CB 29.302 29.302 28.921 0.381 RESID 15 (E): H 8.547 8.547 7.702 0.845 RESID 16 (G): N 108.821 108.821 112.151 -3.330 RESID 16 (G): C 172.949 172.949 173.907 -0.958 RESID 16 (G): CA 44.227 44.227 45.188 -0.961 RESID 16 (G): H 8.100 8.100 8.408 -0.308 RESID 17 (L): N 120.315 120.315 120.694 -0.379 RESID 17 (L): C 177.334 177.334 177.953 -0.619 RESID 17 (L): CA 53.544 53.544 53.933 -0.389 RESID 17 (L): CB 42.140 42.140 42.893 -0.753 RESID 17 (L): H 8.222 8.222 7.542 0.680 RESID 18 (S): N 126.547 126.547 117.065 9.482 RESID 18 (S): CA 56.851 56.851 60.845 -3.994 RESID 18 (S): CB 64.636 64.636 62.258 2.378 RESID 18 (S): H 11.627 11.627 7.936 3.691 RESID 19 (P): C 175.118 175.118 176.723 -1.605 RESID 20 (N): N 121.372 121.372 118.936 2.436 RESID 20 (N): H 8.172 8.172 8.603 -0.431 RESID 25 (A): CB 18.020 18.020 18.436 -0.416 RESID 26 (K): N 118.490 118.490 119.481 -0.991 RESID 26 (K): CA 56.146 56.146 58.406 -2.260 RESID 26 (K): H 6.794 6.794 7.836 -1.042 RESID 31 (Y): HA 4.398 4.398 3.869 0.529 RESID 31 (Y): C 173.714 173.714 173.412 0.302 RESID 31 (Y): CA 59.757 59.757 56.566 3.191 RESID 32 (T): N 111.928 111.928 112.262 -0.334 RESID 32 (T): HA 4.209 4.209 4.430 -0.221 RESID 32 (T): C 171.061 171.061 174.252 -3.191 RESID 32 (T): CA 56.905 56.905 61.952 -5.047 RESID 32 (T): CB 69.707 69.707 69.851 -0.144 RESID 32 (T): H 8.237 8.237 7.533 0.704 RESID 33 (R): N 124.856 124.856 123.901 0.955 RESID 33 (R): C 176.451 176.451 175.180 1.271 RESID 33 (R): CA 55.627 55.627 56.749 -1.122 RESID 33 (R): CB 29.861 29.861 31.140 -1.279 RESID 33 (R): H 9.159 9.159 8.546 0.613 RESID 34 (Y): N 117.908 117.908 118.600 -0.692 RESID 34 (Y): CA 55.320 55.320 57.219 -1.899 RESID 34 (Y): H 8.995 8.995 8.444 0.551 RESID 35 (P): C 177.280 177.280 177.417 -0.137 RESID 36 (S): N 116.410 116.410 119.093 -2.683 RESID 36 (S): C 178.938 178.938 176.426 2.512 RESID 36 (S): CA 64.815 64.815 61.709 3.106 RESID 36 (S): H 8.106 8.106 8.688 -0.582 RESID 37 (S): N 117.488 117.488 117.882 -0.394 RESID 37 (S): C 177.698 177.698 176.864 0.834 RESID 37 (S): CA 61.357 61.357 61.122 0.235 RESID 37 (S): CB 68.118 68.118 62.520 5.598 RESID 37 (S): H 8.169 8.169 8.272 -0.103 RESID 38 (N): N 115.638 115.638 121.246 -5.608 RESID 38 (N): HA 4.259 4.259 4.329 -0.070 RESID 38 (N): C 177.868 177.868 177.492 0.376 RESID 38 (N): CA 55.907 55.907 55.809 0.098 RESID 38 (N): CB 37.230 37.230 38.481 -1.251 RESID 38 (N): H 8.284 8.284 7.791 0.493 RESID 39 (M): N 121.352 121.352 119.877 1.475 RESID 39 (M): HA 4.170 4.170 3.729 0.441 RESID 39 (M): C 179.068 179.068 177.925 1.143 RESID 39 (M): CA 58.751 58.751 58.154 0.597 RESID 39 (M): CB 31.850 31.850 31.804 0.046 RESID 39 (M): H 7.857 7.857 7.511 0.346 RESID 40 (L): N 118.936 118.936 120.158 -1.222 RESID 40 (L): HA 4.139 4.139 4.433 -0.294 RESID 40 (L): C 178.700 178.700 178.858 -0.158 RESID 40 (L): CA 58.455 58.455 58.909 -0.454 RESID 40 (L): CB 40.304 40.304 41.769 -1.465 RESID 40 (L): H 8.167 8.167 8.253 -0.086 RESID 41 (K): N 116.791 116.791 117.223 -0.432 RESID 41 (K): HA 3.475 3.475 4.026 -0.551 RESID 41 (K): C 178.793 178.793 178.308 0.485 RESID 41 (K): CA 59.161 59.161 58.108 1.052 RESID 41 (K): CB 30.992 30.992 31.909 -0.917 RESID 41 (K): H 7.632 7.632 8.007 -0.375 RESID 42 (T): N 112.819 112.819 114.889 -2.070 RESID 42 (T): HA 4.230 4.230 4.148 0.082 RESID 42 (T): C 176.142 176.142 176.190 -0.048 RESID 42 (T): CA 65.107 65.107 65.779 -0.672 RESID 42 (T): CB 68.306 68.306 68.843 -0.537 RESID 42 (T): H 7.469 7.469 7.816 -0.347 RESID 43 (Y): N 118.565 118.565 118.438 0.127 RESID 43 (Y): HA 4.204 4.204 4.459 -0.255 RESID 43 (Y): C 174.240 174.240 176.975 -2.735 RESID 43 (Y): CA 60.886 60.886 57.591 3.295 RESID 43 (Y): CB 38.165 38.165 38.602 -0.437 RESID 43 (Y): H 7.978 7.978 7.485 0.493 RESID 44 (F): N 120.980 120.980 119.357 1.623 RESID 44 (F): HA 4.920 4.920 4.789 0.131 RESID 44 (F): C 176.436 176.436 176.207 0.229 RESID 44 (F): CA 56.672 56.672 58.232 -1.560 RESID 44 (F): CB 36.570 36.570 37.108 -0.538 RESID 44 (F): H 7.955 7.955 8.045 -0.090 RESID 45 (S): N 113.407 113.407 117.742 -4.335 RESID 45 (S): HA 4.373 4.373 4.580 -0.207 RESID 45 (S): C 174.424 174.424 175.283 -0.859 RESID 45 (S): CA 61.037 61.037 59.603 1.434 RESID 45 (S): CB 62.711 62.711 63.858 -1.147 RESID 45 (S): H 7.932 7.932 8.178 -0.246 RESID 46 (D): N 118.099 118.099 120.302 -2.203 RESID 46 (D): HA 4.572 4.572 4.512 0.060 RESID 46 (D): C 174.866 174.866 175.813 -0.947 RESID 46 (D): CA 53.602 53.602 55.145 -1.543 RESID 46 (D): CB 38.992 38.992 40.694 -1.702 RESID 46 (D): H 9.889 9.889 8.787 1.102 RESID 47 (V): N 121.496 121.496 119.749 1.747 RESID 47 (V): HA 4.058 4.058 3.724 0.334 RESID 47 (V): C 174.676 174.676 175.121 -0.445 RESID 47 (V): CA 61.006 61.006 61.631 -0.625 RESID 47 (V): CB 32.110 32.110 31.219 0.891 RESID 47 (V): H 7.781 7.781 7.356 0.424 RESID 48 (K): N 126.100 126.100 128.042 -1.942 RESID 48 (K): HA 4.402 4.402 4.137 0.265 RESID 48 (K): C 175.564 175.564 176.601 -1.037 RESID 48 (K): CA 54.874 54.874 57.625 -2.751 RESID 48 (K): CB 30.189 30.189 33.067 -2.878 RESID 48 (K): H 8.245 8.245 8.578 -0.333 RESID 49 (F): N 125.341 125.341 114.258 11.083 RESID 49 (F): HA 3.813 3.813 4.161 -0.348 RESID 49 (F): C 175.708 175.708 174.421 1.287 RESID 49 (F): CA 60.861 60.861 58.495 2.366 RESID 49 (F): CB 38.616 38.616 35.873 2.743 RESID 49 (F): H 8.626 8.626 8.191 0.435 RESID 50 (N): N 115.408 115.408 118.926 -3.518 RESID 50 (N): C 176.072 176.072 175.995 0.077 RESID 50 (N): CA 51.730 51.730 52.830 -1.100 RESID 50 (N): H 7.030 7.030 8.192 -1.162 RESID 51 (R): N 122.706 122.706 122.527 0.179 RESID 51 (R): CA 59.534 59.534 60.572 -1.038 RESID 51 (R): H 7.790 7.790 9.021 -1.231 RESID 52 (C): N 117.340 117.340 116.298 1.042 RESID 52 (C): HA 4.108 4.108 4.081 0.027 RESID 52 (C): C 178.200 178.200 177.181 1.019 RESID 52 (C): CA 61.143 61.143 63.456 -2.313 RESID 52 (C): H 7.681 7.681 8.330 -0.649 RESID 53 (I): N 122.321 122.321 117.000 5.321 RESID 53 (I): HA 3.588 3.588 3.587 0.001 RESID 53 (I): C 177.492 177.492 177.431 0.061 RESID 53 (I): CA 64.109 64.109 64.326 -0.217 RESID 53 (I): CB 37.603 37.603 37.026 0.577 RESID 53 (I): H 8.035 8.035 7.803 0.232 RESID 54 (T): C 175.903 175.903 176.776 -0.873 RESID 54 (T): CA 67.308 67.308 67.034 0.274 RESID 55 (S): N 113.819 113.819 116.964 -3.145 RESID 55 (S): H 7.844 7.844 7.988 -0.144 RESID 56 (Q): C 179.792 179.792 177.772 2.020 RESID 57 (L): N 116.701 116.701 120.995 -4.294 RESID 57 (L): HA 4.519 4.519 3.155 1.365 RESID 57 (L): C 178.775 178.775 178.471 0.304 RESID 57 (L): CA 55.232 55.232 57.333 -2.101 RESID 57 (L): CB 37.131 37.131 41.613 -4.482 RESID 57 (L): H 8.267 8.267 7.586 0.681 RESID 58 (I): N 122.522 122.522 118.689 3.833 RESID 58 (I): HA 4.640 4.640 3.381 1.259 RESID 58 (I): C 177.380 177.380 177.895 -0.515 RESID 58 (I): CA 62.163 62.163 65.024 -2.861 RESID 58 (I): CB 30.657 30.657 37.408 -6.751 RESID 58 (I): H 8.111 8.111 8.012 0.099 RESID 59 (K): N 121.002 121.002 120.627 0.375 RESID 59 (K): C 177.600 177.600 179.375 -1.775 RESID 59 (K): CA 57.570 57.570 58.757 -1.187 RESID 59 (K): CB 39.101 39.101 31.713 7.388 RESID 59 (K): H 7.432 7.432 7.728 -0.296 RESID 60 (W): N 118.679 118.679 120.423 -1.744 RESID 60 (W): HA 3.739 3.739 4.488 -0.749 RESID 60 (W): C 178.246 178.246 179.387 -1.141 RESID 60 (W): CA 59.818 59.818 59.219 0.599 RESID 60 (W): CB 31.851 31.851 28.564 3.287 RESID 60 (W): H 7.565 7.565 7.894 -0.329 RESID 61 (F): N 118.005 118.005 118.088 -0.083 RESID 61 (F): HA 3.882 3.882 4.131 -0.249 RESID 61 (F): CA 60.054 60.054 59.282 0.772 RESID 61 (F): H 7.819 7.819 8.304 -0.485 RESID 62 (S): N 121.144 121.144 116.050 5.094 RESID 62 (S): C 177.840 177.840 176.981 0.859 RESID 62 (S): CA 55.892 55.892 62.128 -6.236 RESID 62 (S): H 8.878 8.878 8.522 0.356 RESID 63 (N): N 115.303 115.303 122.149 -6.846 RESID 63 (N): C 177.222 177.222 177.689 -0.467 RESID 63 (N): CA 60.467 60.467 57.130 3.337 RESID 63 (N): H 8.001 8.001 8.283 -0.282 RESID 64 (F): N 112.571 112.571 121.381 -8.810 RESID 64 (F): CA 56.453 56.453 61.597 -5.144 RESID 64 (F): H 7.082 7.082 8.603 -1.521 RESID 65 (R): N 116.695 116.695 118.356 -1.661 RESID 65 (R): CA 59.590 59.590 59.486 0.104 RESID 65 (R): H 8.091 8.091 8.459 -0.368 RESID 66 (E): N 121.653 121.653 121.077 0.576 RESID 66 (E): HA 4.739 4.739 4.182 0.557 RESID 66 (E): C 174.621 174.621 178.348 -3.727 RESID 66 (E): CA 59.583 59.583 59.367 0.216 RESID 66 (E): H 7.597 7.597 8.372 -0.775 RESID 67 (F): N 111.578 111.578 120.784 -9.206 RESID 67 (F): C 176.164 176.164 177.130 -0.966 RESID 67 (F): CA 61.156 61.156 61.192 -0.036 RESID 67 (F): H 7.067 7.067 8.178 -1.111 RESID 68 (Y): N 119.370 119.370 120.784 -1.414 RESID 68 (Y): C 176.844 176.844 177.371 -0.527 RESID 68 (Y): CA 61.758 61.758 61.371 0.387 RESID 68 (Y): H 7.442 7.442 8.795 -1.353 RESID 69 (Y): N 116.047 116.047 119.750 -3.703 RESID 69 (Y): HA 4.086 4.086 3.940 0.146 RESID 69 (Y): C 180.328 180.328 177.563 2.765 RESID 69 (Y): CA 61.528 61.528 61.269 0.259 RESID 69 (Y): H 9.127 9.127 8.135 0.992 RESID 70 (I): N 124.738 124.738 118.124 6.614 RESID 70 (I): HA 3.828 3.828 3.477 0.351 RESID 70 (I): C 179.585 179.585 178.294 1.291 RESID 70 (I): CA 65.787 65.787 62.969 2.818 RESID 70 (I): CB 36.435 36.435 36.240 0.195 RESID 70 (I): H 8.631 8.631 8.307 0.324 RESID 71 (Q): N 117.940 117.940 119.061 -1.121 RESID 71 (Q): HA 3.826 3.826 3.467 0.359 RESID 71 (Q): C 178.192 178.192 178.370 -0.178 RESID 71 (Q): CA 57.779 57.779 58.412 -0.633 RESID 71 (Q): H 7.738 7.738 7.764 -0.026 RESID 72 (M): N 117.353 117.353 116.906 0.447 RESID 72 (M): HA 4.112 4.112 4.284 -0.172 RESID 72 (M): C 177.203 177.203 178.560 -1.357 RESID 72 (M): CA 57.272 57.272 56.348 0.924 RESID 72 (M): H 7.844 7.844 7.887 -0.043 RESID 73 (E): N 117.858 117.858 118.993 -1.135 RESID 73 (E): HA 3.572 3.572 3.705 -0.133 RESID 73 (E): C 177.344 177.344 178.369 -1.025 RESID 73 (E): CA 60.324 60.324 58.990 1.334 RESID 73 (E): H 7.503 7.503 8.017 -0.514 RESID 74 (K): N 118.716 118.716 121.509 -2.793 RESID 74 (K): HA 3.867 3.867 3.880 -0.013 RESID 74 (K): C 180.077 180.077 178.904 1.173 RESID 74 (K): CA 59.754 59.754 58.452 1.302 RESID 74 (K): H 7.912 7.912 7.500 0.412 RESID 75 (Y): N 117.309 117.309 118.738 -1.429 RESID 75 (Y): HA 4.085 4.085 4.403 -0.318 RESID 75 (Y): C 178.874 178.874 178.715 0.159 RESID 75 (Y): CA 63.306 63.306 59.470 3.836 RESID 75 (Y): H 8.421 8.421 7.689 0.732 RESID 76 (A): N 125.392 125.392 121.548 3.844 RESID 76 (A): HA 4.221 4.221 4.209 0.012 RESID 76 (A): C 178.850 178.850 179.416 -0.566 RESID 76 (A): CA 56.280 56.280 55.426 0.854 RESID 76 (A): CB 18.687 18.687 18.376 0.311 RESID 76 (A): H 8.553 8.553 8.275 0.278 RESID 77 (R): N 115.067 115.067 117.675 -2.608 RESID 77 (R): HA 3.935 3.935 3.895 0.040 RESID 77 (R): C 179.341 179.341 178.293 1.048 RESID 77 (R): CA 60.499 60.499 58.885 1.614 RESID 77 (R): H 8.471 8.471 8.120 0.351 RESID 78 (Q): N 120.107 120.107 120.427 -0.320 RESID 78 (Q): HA 3.921 3.921 4.084 -0.163 RESID 78 (Q): C 177.289 177.289 178.059 -0.770 RESID 78 (Q): CA 58.619 58.619 58.703 -0.084 RESID 78 (Q): CB 27.752 27.752 28.666 -0.914 RESID 78 (Q): H 8.142 8.142 8.337 -0.195 RESID 79 (A): N 120.809 120.809 122.767 -1.958 RESID 79 (A): HA 4.308 4.308 4.080 0.229 RESID 79 (A): C 179.924 179.924 179.860 0.064 RESID 79 (A): CA 54.970 54.970 55.257 -0.287 RESID 79 (A): CB 17.064 17.064 18.625 -1.561 RESID 79 (A): H 7.811 7.811 7.902 -0.091 RESID 80 (I): N 118.524 118.524 118.230 0.294 RESID 80 (I): HA 3.894 3.894 3.581 0.313 RESID 80 (I): C 181.268 181.268 178.041 3.227 RESID 80 (I): CA 64.841 64.841 64.448 0.393 RESID 80 (I): CB 37.125 37.125 37.645 -0.520 RESID 80 (I): H 7.837 7.837 7.933 -0.096 RESID 81 (N): N 121.233 121.233 116.914 4.319 RESID 81 (N): HA 4.398 4.398 4.458 -0.060 RESID 81 (N): C 176.546 176.546 176.747 -0.201 RESID 81 (N): CA 55.892 55.892 55.534 0.358 RESID 81 (N): CB 37.603 37.603 38.811 -1.208 RESID 81 (N): H 8.262 8.262 7.956 0.306 RESID 82 (D): N 119.240 119.240 117.387 1.853 RESID 82 (D): HA 4.666 4.666 4.725 -0.059 RESID 82 (D): C 176.767 176.767 177.018 -0.251 RESID 82 (D): CA 54.771 54.771 54.240 0.530 RESID 82 (D): CB 40.121 40.121 41.798 -1.677 RESID 82 (D): H 8.316 8.316 8.165 0.151 RESID 83 (G): N 106.913 106.913 107.140 -0.227 RESID 83 (G): C 174.601 174.601 175.997 -1.396 RESID 83 (G): CA 45.214 45.214 45.571 -0.357 RESID 83 (G): H 7.810 7.810 8.036 -0.226 RESID 84 (V): N 122.981 122.981 122.237 0.744 RESID 84 (V): HA 3.850 3.850 3.667 0.183 RESID 84 (V): C 177.265 177.265 177.070 0.195 RESID 84 (V): CA 64.270 64.270 66.026 -1.756 RESID 84 (V): CB 30.471 30.471 31.818 -1.347 RESID 84 (V): H 8.157 8.157 7.761 0.396 RESID 85 (T): N 115.232 115.232 107.385 7.847 RESID 85 (T): HA 4.716 4.716 4.265 0.451 RESID 85 (T): C 174.489 174.489 173.646 0.843 RESID 85 (T): CA 61.618 61.618 64.037 -2.418 RESID 85 (T): CB 70.081 70.081 68.498 1.583 RESID 85 (T): H 8.890 8.890 7.956 0.934 RESID 86 (S): N 117.009 117.009 115.716 1.293 RESID 86 (S): HA 5.046 5.046 4.604 0.442 RESID 86 (S): C 174.473 174.473 174.974 -0.501 RESID 86 (S): CA 55.922 55.922 57.334 -1.412 RESID 86 (S): CB 64.385 64.385 64.708 -0.323 RESID 86 (S): H 7.704 7.704 7.875 -0.171 RESID 87 (T): N 118.634 118.634 120.744 -2.110 RESID 87 (T): HA 4.065 4.065 3.743 0.322 RESID 87 (T): C 176.047 176.047 175.599 0.448 RESID 87 (T): CA 64.983 64.983 65.608 -0.625 RESID 87 (T): CB 68.045 68.045 68.155 -0.110 RESID 87 (T): H 8.711 8.711 8.372 0.339 RESID 88 (E): N 117.889 117.889 120.436 -2.547 RESID 88 (E): HA 3.881 3.881 3.934 -0.053 RESID 88 (E): C 177.146 177.146 178.597 -1.451 RESID 88 (E): CA 57.814 57.814 59.028 -1.214 RESID 88 (E): CB 28.050 28.050 28.799 -0.750 RESID 88 (E): H 8.152 8.152 8.681 -0.529 RESID 89 (E): N 115.617 115.617 118.178 -2.561 RESID 89 (E): HA 4.149 4.149 4.103 0.046 RESID 89 (E): C 176.192 176.192 178.215 -2.023 RESID 89 (E): CA 56.133 56.133 57.643 -1.510 RESID 89 (E): CB 29.415 29.415 29.638 -0.223 RESID 89 (E): H 7.311 7.311 7.655 -0.344 RESID 90 (L): N 120.870 120.870 118.242 2.628 RESID 90 (L): HA 4.439 4.439 4.107 0.332 RESID 90 (L): C 175.267 175.267 177.696 -2.429 RESID 90 (L): CA 53.504 53.504 56.456 -2.952 RESID 90 (L): CB 40.479 40.479 42.852 -2.373 RESID 90 (L): H 7.311 7.311 7.315 -0.004 RESID 91 (S): N 118.376 118.376 111.965 6.411 RESID 91 (S): HA 4.747 4.747 4.390 0.357 RESID 91 (S): C 173.332 173.332 172.564 0.768 RESID 91 (S): CA 56.314 56.314 58.141 -1.827 RESID 91 (S): CB 64.615 64.615 63.582 1.033 RESID 91 (S): H 8.221 8.221 7.523 0.698 RESID 92 (I): N 122.247 122.247 121.545 0.702 RESID 92 (I): HA 4.537 4.537 4.382 0.155 RESID 92 (I): C 174.059 174.059 175.881 -1.822 RESID 92 (I): CA 59.881 59.881 58.689 1.192 RESID 92 (I): CB 37.820 37.820 40.036 -2.216 RESID 92 (I): H 8.570 8.570 7.422 1.148 RESID 93 (T): N 116.069 116.069 120.687 -4.618 RESID 93 (T): HA 4.580 4.580 4.184 0.396 RESID 93 (T): C 175.049 175.049 174.546 0.503 RESID 93 (T): CA 58.988 58.988 64.085 -5.096 RESID 93 (T): CB 71.362 71.362 69.129 2.233 RESID 93 (T): H 7.224 7.224 8.453 -1.229 RESID 94 (R): N 116.595 116.595 129.473 -12.878 RESID 94 (R): HA 3.077 3.077 4.538 -1.461 RESID 94 (R): C 175.076 175.076 175.822 -0.746 RESID 94 (R): CA 57.119 57.119 54.934 2.185 RESID 94 (R): CB 27.838 27.838 30.541 -2.703 RESID 94 (R): H 8.596 8.596 8.683 -0.087 RESID 95 (D): N 113.735 113.735 122.844 -9.109 RESID 95 (D): HA 4.765 4.765 3.949 0.816 RESID 95 (D): C 175.876 175.876 174.858 1.018 RESID 95 (D): CA 53.156 53.156 56.645 -3.489 RESID 95 (D): CB 41.166 41.166 38.699 2.467 RESID 95 (D): H 7.607 7.607 9.049 -1.442 RESID 96 (C): N 116.012 116.012 119.814 -3.802 RESID 96 (C): C 174.361 174.361 175.898 -1.537 RESID 96 (C): CA 56.562 56.562 59.373 -2.811 RESID 96 (C): CB 29.416 29.416 30.372 -0.956 RESID 96 (C): H 7.094 7.094 7.721 -0.627 RESID 97 (E): N 123.087 123.087 122.371 0.716 RESID 97 (E): C 178.748 178.748 178.832 -0.084 RESID 97 (E): CA 59.912 59.912 59.873 0.038 RESID 97 (E): CB 29.195 29.195 29.419 -0.224 RESID 97 (E): H 9.003 9.003 7.905 1.098 RESID 98 (L): N 120.942 120.942 119.901 1.041 RESID 98 (L): HA 3.614 3.614 4.165 -0.551 RESID 98 (L): C 177.796 177.796 178.560 -0.764 RESID 98 (L): CA 58.090 58.090 57.109 0.981 RESID 98 (L): CB 39.778 39.778 41.948 -2.170 RESID 98 (L): H 8.656 8.656 7.794 0.862 RESID 99 (Y): N 118.313 118.313 118.376 -0.063 RESID 99 (Y): C 177.077 177.077 178.253 -1.176 RESID 99 (Y): CA 62.622 62.622 61.465 1.157 RESID 99 (Y): CB 38.742 38.742 37.456 1.286 RESID 99 (Y): H 7.522 7.522 7.938 -0.416 RESID 100 (R): N 118.101 118.101 118.469 -0.368 RESID 100 (R): C 178.616 178.616 178.874 -0.258 RESID 100 (R): CA 59.915 59.915 59.793 0.122 RESID 100 (R): CB 29.100 29.100 29.943 -0.843 RESID 100 (R): H 8.243 8.243 8.449 -0.206 RESID 101 (A): N 120.972 120.972 123.688 -2.716 RESID 101 (A): HA 4.145 4.145 4.207 -0.062 RESID 101 (A): C 181.359 181.359 179.463 1.896 RESID 101 (A): CA 55.057 55.057 55.222 -0.165 RESID 101 (A): CB 17.543 17.543 18.563 -1.020 RESID 101 (A): H 8.352 8.352 7.862 0.490 RESID 102 (L): N 115.683 115.683 118.561 -2.878 RESID 102 (L): HA 4.333 4.333 4.230 0.103 RESID 102 (L): C 178.583 178.583 179.738 -1.155 RESID 102 (L): CA 57.634 57.634 58.187 -0.553 RESID 102 (L): CB 41.716 41.716 41.705 0.011 RESID 102 (L): H 7.960 7.960 8.297 -0.338 RESID 103 (N): N 118.957 118.957 118.658 0.299 RESID 103 (N): C 177.470 177.470 178.163 -0.693 RESID 103 (N): CA 56.974 56.974 56.001 0.973 RESID 103 (N): CB 38.140 38.140 38.216 -0.076 RESID 103 (N): H 9.301 9.301 8.513 0.788 RESID 104 (M): N 113.763 113.763 118.734 -4.971 RESID 104 (M): CA 57.362 57.362 57.439 -0.077 RESID 104 (M): CB 31.895 31.895 32.599 -0.704 RESID 104 (M): H 8.332 8.332 8.166 0.166 RESID 105 (H): N 116.024 116.024 116.034 -0.010 RESID 105 (H): HA 3.764 3.764 4.549 -0.785 RESID 105 (H): C 176.939 176.939 176.550 0.389 RESID 105 (H): CA 59.069 59.069 58.469 0.600 RESID 105 (H): H 7.156 7.156 8.272 -1.116 RESID 106 (Y): N 113.161 113.161 117.882 -4.721 RESID 106 (Y): C 173.767 173.767 175.965 -2.198 RESID 106 (Y): CA 58.488 58.488 60.419 -1.931 RESID 106 (Y): CB 38.225 38.225 40.535 -2.310 RESID 106 (Y): H 7.204 7.204 8.755 -1.551 RESID 107 (N): N 118.875 118.875 114.119 4.756 RESID 107 (N): HA 3.922 3.922 4.772 -0.850 RESID 107 (N): C 175.815 175.815 173.269 2.546 RESID 107 (N): CA 51.233 51.233 52.791 -1.558 RESID 107 (N): CB 38.142 38.142 40.387 -2.245 RESID 107 (N): H 8.127 8.127 8.296 -0.169 RESID 108 (K): N 122.850 122.850 123.728 -0.878 RESID 108 (K): HA 3.954 3.954 4.354 -0.400 RESID 108 (K): C 177.586 177.586 176.164 1.422 RESID 108 (K): CA 59.749 59.749 56.095 3.654 RESID 108 (K): CB 31.498 31.498 30.332 1.166 RESID 108 (K): H 7.772 7.772 8.675 -0.903 RESID 109 (A): N 118.054 118.054 125.801 -7.747 RESID 109 (A): HA 4.137 4.137 4.111 0.026 RESID 109 (A): C 177.889 177.889 177.804 0.085 RESID 109 (A): CA 52.299 52.299 52.708 -0.409 RESID 109 (A): CB 17.787 17.787 16.966 0.821 RESID 109 (A): H 8.307 8.307 8.466 -0.159 RESID 110 (N): N 115.542 115.542 117.877 -2.335 RESID 110 (N): HA 4.480 4.480 4.425 0.055 RESID 110 (N): C 174.277 174.277 176.418 -2.141 RESID 110 (N): CA 53.504 53.504 55.903 -2.399 RESID 110 (N): CB 37.283 37.283 39.095 -1.812 RESID 110 (N): H 8.353 8.353 7.943 0.410 RESID 111 (D): N 114.692 114.692 120.065 -5.373 RESID 111 (D): HA 4.485 4.485 4.379 0.106 RESID 111 (D): C 174.868 174.868 174.862 0.006 RESID 111 (D): CA 53.227 53.227 54.319 -1.092 RESID 111 (D): CB 39.228 39.228 38.880 0.348 RESID 111 (D): H 8.297 8.297 8.398 -0.101 RESID 112 (F): N 120.927 120.927 117.081 3.846 RESID 112 (F): HA 4.752 4.752 4.090 0.662 RESID 112 (F): C 174.633 174.633 175.095 -0.462 RESID 112 (F): CA 56.346 56.346 58.308 -1.962 RESID 112 (F): H 7.784 7.784 8.101 -0.317 RESID 113 (E): N 128.111 128.111 118.053 10.058 RESID 113 (E): HA 4.011 4.011 3.971 0.040 RESID 113 (E): C 173.502 173.502 175.621 -2.119 RESID 113 (E): CA 55.100 55.100 57.187 -2.087 RESID 113 (E): H 7.752 7.752 8.014 -0.262 RESID 114 (V): N 129.326 129.326 111.027 18.299 RESID 114 (V): HA 3.241 3.241 3.775 -0.534 RESID 114 (V): CA 60.838 60.838 62.190 -1.352 RESID 114 (V): CB 32.609 32.609 29.983 2.626 RESID 114 (V): H 8.008 8.008 7.958 0.050 RESID 115 (P): HA 4.429 4.429 4.798 -0.369 RESID 115 (P): C 177.421 177.421 178.022 -0.601 RESID 115 (P): CA 61.882 61.882 62.326 -0.444 RESID 115 (P): CB 30.974 30.974 32.794 -1.820 RESID 116 (E): N 123.936 123.936 118.959 4.977 RESID 116 (E): C 179.034 179.034 178.529 0.505 RESID 116 (E): CA 58.913 58.913 59.975 -1.062 RESID 116 (E): CB 28.378 28.378 28.545 -0.167 RESID 116 (E): H 8.757 8.757 8.773 -0.016 RESID 117 (R): N 116.943 116.943 118.098 -1.155 RESID 117 (R): C 177.570 177.570 178.727 -1.157 RESID 117 (R): CA 57.033 57.033 58.374 -1.341 RESID 117 (R): CB 28.172 28.172 29.119 -0.947 RESID 117 (R): H 8.733 8.733 8.583 0.150 RESID 118 (F): N 117.528 117.528 121.104 -3.576 RESID 118 (F): HA 4.137 4.137 4.667 -0.530 RESID 118 (F): C 176.992 176.992 177.619 -0.627 RESID 118 (F): CA 61.627 61.627 61.594 0.032 RESID 118 (F): CB 37.386 37.386 39.369 -1.983 RESID 118 (F): H 7.606 7.606 7.825 -0.219 RESID 119 (L): N 118.483 118.483 118.182 0.301 RESID 119 (L): HA 3.684 3.684 4.008 -0.324 RESID 119 (L): C 178.802 178.802 179.214 -0.412 RESID 119 (L): CA 59.875 59.875 56.804 3.071 RESID 119 (L): CB 39.453 39.453 40.324 -0.871 RESID 119 (L): H 7.248 7.248 7.763 -0.515 RESID 120 (E): N 117.870 117.870 120.604 -2.734 RESID 120 (E): C 179.932 179.932 179.483 0.449 RESID 120 (E): CA 59.150 59.150 58.818 0.332 RESID 120 (E): CB 28.878 28.878 29.440 -0.562 RESID 120 (E): H 7.423 7.423 8.406 -0.983 RESID 121 (V): N 120.777 120.777 119.758 1.019 RESID 121 (V): HA 3.545 3.545 3.630 -0.085 RESID 121 (V): C 179.302 179.302 177.875 1.427 RESID 121 (V): CA 66.875 66.875 65.886 0.989 RESID 121 (V): CB 30.823 30.823 30.772 0.051 RESID 121 (V): H 8.313 8.313 8.385 -0.072 RESID 122 (A): N 127.029 127.029 122.303 4.726 RESID 122 (A): HA 4.251 4.251 3.822 0.429 RESID 122 (A): C 178.366 178.366 179.139 -0.773 RESID 122 (A): CA 54.748 54.748 55.252 -0.503 RESID 122 (A): CB 16.565 16.565 17.915 -1.350 RESID 122 (A): H 8.896 8.896 7.833 1.063 RESID 123 (Q): N 119.887 119.887 119.420 0.467 RESID 123 (Q): C 177.908 177.908 178.396 -0.488 RESID 123 (Q): CA 60.671 60.671 58.999 1.672 RESID 123 (Q): H 8.349 8.349 7.768 0.581 RESID 124 (I): N 120.632 120.632 119.017 1.615 RESID 124 (I): HA 3.651 3.651 3.737 -0.086 RESID 124 (I): C 178.703 178.703 178.052 0.651 RESID 124 (I): CA 65.945 65.945 65.230 0.715 RESID 124 (I): H 8.204 8.204 8.160 0.044 RESID 125 (T): N 115.084 115.084 115.681 -0.597 RESID 125 (T): C 175.568 175.568 176.623 -1.055 RESID 125 (T): CA 67.872 67.872 66.385 1.487 RESID 125 (T): H 8.399 8.399 7.947 0.452 RESID 126 (L): N 125.011 125.011 122.025 2.986 RESID 126 (L): HA 4.085 4.085 4.290 -0.205 RESID 126 (L): C 178.559 178.559 177.840 0.719 RESID 126 (L): CA 58.843 58.843 58.141 0.702 RESID 126 (L): CB 41.421 41.421 41.800 -0.379 RESID 126 (L): H 8.728 8.728 7.941 0.787 RESID 127 (R): N 117.076 117.076 117.908 -0.832 RESID 127 (R): HA 3.929 3.929 3.978 -0.049 RESID 127 (R): C 177.984 177.984 178.663 -0.679 RESID 127 (R): CA 60.685 60.685 59.240 1.445 RESID 127 (R): CB 28.079 28.079 29.613 -1.534 RESID 127 (R): H 8.213 8.213 8.197 0.016 RESID 128 (E): N 118.617 118.617 120.269 -1.652 RESID 128 (E): HA 4.147 4.147 4.251 -0.104 RESID 128 (E): C 181.150 181.150 179.040 2.110 RESID 128 (E): CA 59.508 59.508 58.417 1.091 RESID 128 (E): H 8.478 8.478 8.139 0.339 RESID 129 (F): N 119.267 119.267 120.717 -1.450 RESID 129 (F): HA 4.104 4.104 4.449 -0.345 RESID 129 (F): C 177.170 177.170 177.905 -0.735 RESID 129 (F): CA 63.694 63.694 60.739 2.955 RESID 129 (F): H 8.570 8.570 8.109 0.461 RESID 130 (F): N 118.739 118.739 119.664 -0.925 RESID 130 (F): HA 3.884 3.884 3.990 -0.106 RESID 130 (F): C 175.860 175.860 177.061 -1.201 RESID 130 (F): CA 62.819 62.819 62.180 0.639 RESID 130 (F): H 8.740 8.740 9.092 -0.352 RESID 131 (N): N 116.028 116.028 117.947 -1.919 RESID 131 (N): HA 4.373 4.373 4.374 -0.001 RESID 131 (N): C 178.228 178.228 177.259 0.969 RESID 131 (N): CA 55.150 55.150 56.246 -1.096 RESID 131 (N): H 8.864 8.864 8.267 0.597 RESID 132 (A): N 120.922 120.922 123.082 -2.160 RESID 132 (A): HA 4.020 4.020 4.051 -0.031 RESID 132 (A): C 178.515 178.515 179.805 -1.290 RESID 132 (A): CA 54.924 54.924 55.038 -0.114 RESID 132 (A): CB 18.441 18.441 18.516 -0.075 RESID 132 (A): H 7.745 7.745 7.852 -0.107 RESID 133 (I): N 118.200 118.200 119.424 -1.224 RESID 133 (I): HA 3.235 3.235 3.449 -0.214 RESID 133 (I): C 180.606 180.606 177.931 2.675 RESID 133 (I): CA 65.215 65.215 64.563 0.652 RESID 133 (I): CB 38.291 38.291 37.571 0.720 RESID 133 (I): H 7.999 7.999 7.839 0.160 RESID 134 (I): N 122.564 122.564 118.755 3.809 RESID 134 (I): HA 3.788 3.788 3.580 0.208 RESID 134 (I): C 177.215 177.215 177.510 -0.295 RESID 134 (I): CA 63.584 63.584 63.460 0.124 RESID 134 (I): CB 35.636 35.636 37.317 -1.681 RESID 134 (I): H 8.670 8.670 7.834 0.836 RESID 135 (A): N 119.989 119.989 120.893 -0.904 RESID 135 (A): HA 4.357 4.357 4.077 0.280 RESID 135 (A): C 177.786 177.786 177.945 -0.159 RESID 135 (A): CA 51.521 51.521 53.903 -2.382 RESID 135 (A): CB 18.839 18.839 19.553 -0.714 RESID 135 (A): H 6.898 6.898 7.927 -1.029 RESID 136 (G): N 107.682 107.682 103.979 3.703 RESID 136 (G): C 176.324 176.324 174.762 1.562 RESID 136 (G): CA 45.469 45.469 44.713 0.756 RESID 136 (G): H 7.913 7.913 7.667 0.246 RESID 137 (K): N 117.213 117.213 117.647 -0.434 RESID 137 (K): HA 4.004 4.004 3.373 0.631 RESID 137 (K): C 176.616 176.616 175.315 1.301 RESID 137 (K): CA 57.499 57.499 58.784 -1.285 RESID 137 (K): CB 30.927 30.927 31.226 -0.299 RESID 137 (K): H 8.312 8.312 8.086 0.226 RESID 138 (D): N 113.545 113.545 118.025 -4.480 RESID 138 (D): HA 3.061 3.061 4.599 -1.538 RESID 138 (D): C 174.698 174.698 177.802 -3.104 RESID 138 (D): CA 53.694 53.694 55.143 -1.449 RESID 138 (D): CB 36.008 36.008 40.237 -4.229 RESID 138 (D): H 8.465 8.465 8.223 0.242 RESID 139 (V): N 115.191 115.191 116.777 -1.586 RESID 139 (V): HA 3.886 3.886 3.912 -0.026 RESID 139 (V): C 175.889 175.889 174.871 1.018 RESID 139 (V): CA 62.793 62.793 61.929 0.864 RESID 139 (V): CB 30.662 30.662 29.266 1.396 RESID 139 (V): H 6.610 6.610 7.737 -1.127 RESID 140 (D): N 123.363 123.363 120.071 3.292 RESID 140 (D): C 175.234 175.234 175.504 -0.270 RESID 140 (D): CA 50.221 50.221 55.837 -5.616 RESID 140 (D): CB 42.254 42.254 40.432 1.822 RESID 140 (D): H 7.553 7.553 7.795 -0.242 RESID 141 (P): HA 4.682 4.682 4.619 0.063 RESID 141 (P): C 178.678 178.678 177.582 1.096 RESID 141 (P): CA 64.532 64.532 64.868 -0.337 RESID 141 (P): CB 31.331 31.331 32.156 -0.825 RESID 142 (S): N 114.421 114.421 114.084 0.337 RESID 142 (S): HA 4.565 4.565 4.395 0.170 RESID 142 (S): C 176.524 176.524 176.388 0.136 RESID 142 (S): CA 58.711 58.711 60.306 -1.595 RESID 142 (S): CB 62.783 62.783 62.039 0.744 RESID 142 (S): H 8.703 8.703 8.407 0.296 RESID 143 (W): N 123.598 123.598 123.038 0.560 RESID 143 (W): HA 4.136 4.136 4.259 -0.123 RESID 143 (W): C 177.113 177.113 177.229 -0.116 RESID 143 (W): CA 59.803 59.803 60.393 -0.590 RESID 143 (W): CB 26.364 26.364 27.864 -1.500 RESID 143 (W): H 8.374 8.374 7.881 0.493 RESID 144 (K): N 119.293 119.293 120.163 -0.870 RESID 144 (K): HA 2.719 2.719 3.507 -0.788 RESID 144 (K): C 177.243 177.243 178.331 -1.088 RESID 144 (K): CA 58.851 58.851 59.057 -0.206 RESID 144 (K): CB 29.373 29.373 30.921 -1.548 RESID 144 (K): H 7.196 7.196 7.050 0.146 RESID 145 (K): N 116.440 116.440 118.470 -2.030 RESID 145 (K): HA 3.490 3.490 3.783 -0.293 RESID 145 (K): C 179.149 179.149 178.689 0.460 RESID 145 (K): CA 59.271 59.271 58.671 0.600 RESID 145 (K): CB 30.521 30.521 31.664 -1.143 RESID 145 (K): H 7.389 7.389 7.798 -0.409 RESID 146 (A): N 118.582 118.582 123.343 -4.761 RESID 146 (A): HA 3.932 3.932 4.075 -0.143 RESID 146 (A): C 179.968 179.968 179.670 0.298 RESID 146 (A): CA 54.241 54.241 54.834 -0.592 RESID 146 (A): CB 17.689 17.689 18.186 -0.497 RESID 146 (A): H 7.112 7.112 7.834 -0.722 RESID 147 (I): N 118.537 118.537 119.845 -1.308 RESID 147 (I): HA 3.642 3.642 3.540 0.102 RESID 147 (I): C 178.919 178.919 177.915 1.004 RESID 147 (I): CA 64.418 64.418 64.691 -0.273 RESID 147 (I): CB 36.519 36.519 36.990 -0.471 RESID 147 (I): H 6.734 6.734 7.918 -1.184 RESID 148 (Y): N 121.033 121.033 117.668 3.365 RESID 148 (Y): HA 4.489 4.489 4.185 0.304 RESID 148 (Y): C 178.348 178.348 178.484 -0.136 RESID 148 (Y): CA 57.389 57.389 58.971 -1.582 RESID 148 (Y): CB 35.280 35.280 37.190 -1.910 RESID 148 (Y): H 8.126 8.126 8.147 -0.021 RESID 149 (K): N 114.484 114.484 120.054 -5.570 RESID 149 (K): C 178.051 178.051 179.145 -1.094 RESID 149 (K): CA 59.036 59.036 58.605 0.431 RESID 149 (K): CB 31.575 31.575 32.280 -0.705 RESID 149 (K): H 7.364 7.364 7.884 -0.520 RESID 150 (V): N 117.812 117.812 116.920 0.892 RESID 150 (V): HA 3.770 3.770 3.841 -0.071 RESID 150 (V): C 178.786 178.786 177.510 1.276 RESID 150 (V): CA 65.070 65.070 65.755 -0.686 RESID 150 (V): CB 29.515 29.515 31.030 -1.515 RESID 150 (V): H 7.254 7.254 7.891 -0.637 RESID 151 (I): N 117.884 117.884 114.806 3.078 RESID 151 (I): C 180.539 180.539 178.199 2.340 RESID 151 (I): CA 61.490 61.490 63.416 -1.926 RESID 151 (I): CB 33.994 33.994 38.456 -4.462 RESID 151 (I): H 8.154 8.154 7.931 0.223 RESID 152 (C): N 118.649 118.649 119.594 -0.945 RESID 152 (C): HA 4.153 4.153 4.815 -0.662 RESID 152 (C): C 174.888 174.888 176.957 -2.069 RESID 152 (C): CA 61.052 61.052 60.201 0.851 RESID 152 (C): CB 36.364 36.364 28.328 8.036 RESID 152 (C): H 8.711 8.711 8.318 0.393 RESID 153 (K): N 118.498 118.498 121.273 -2.775 RESID 153 (K): C 177.389 177.389 176.966 0.423 RESID 153 (K): CA 56.243 56.243 58.495 -2.252 RESID 153 (K): CB 31.343 31.343 32.144 -0.801 RESID 153 (K): H 6.782 6.782 7.961 -1.179 RESID 154 (L): N 117.318 117.318 117.406 -0.088 RESID 154 (L): HA 4.576 4.576 4.235 0.341 RESID 154 (L): C 177.161 177.161 176.598 0.563 RESID 154 (L): CA 53.782 53.782 54.650 -0.868 RESID 154 (L): CB 40.881 40.881 41.658 -0.777 RESID 154 (L): H 7.616 7.616 7.325 0.291 RESID 155 (D): N 121.564 121.564 120.841 0.723 RESID 155 (D): C 177.094 177.094 175.995 1.099 RESID 155 (D): CA 55.732 55.732 54.843 0.889 RESID 155 (D): CB 40.139 40.139 41.658 -1.519 RESID 155 (D): H 7.582 7.582 7.501 0.081 RESID 156 (S): N 117.352 117.352 119.070 -1.718 RESID 156 (S): HA 4.818 4.818 4.558 0.260 RESID 156 (S): C 173.409 173.409 173.848 -0.439 RESID 156 (S): CA 57.073 57.073 57.657 -0.584 RESID 156 (S): CB 65.150 65.150 62.729 2.421 RESID 156 (S): H 8.846 8.846 8.576 0.270 RESID 157 (E): N 120.688 120.688 118.708 1.980 RESID 157 (E): HA 4.038 4.038 4.041 -0.003 RESID 157 (E): C 176.332 176.332 174.343 1.989 RESID 157 (E): CA 56.464 56.464 56.970 -0.506 RESID 157 (E): CB 29.206 29.206 29.112 0.094 RESID 157 (E): H 8.356 8.356 7.556 0.800 RESID 158 (V): N 126.906 126.906 114.365 12.541 RESID 158 (V): HA 3.449 3.449 4.342 -0.893 RESID 158 (V): C 176.382 176.382 173.972 2.410 RESID 158 (V): CA 59.584 59.584 58.835 0.749 RESID 158 (V): CB 31.160 31.160 31.386 -0.226 RESID 158 (V): H 8.561 8.561 7.867 0.694 RESID 159 (P): HA 4.403 4.403 4.156 0.247 RESID 159 (P): C 176.757 176.757 175.811 0.946 RESID 159 (P): CA 63.845 63.845 63.334 0.511 RESID 159 (P): CB 32.106 32.106 30.846 1.260 RESID 160 (E): N 122.904 122.904 122.362 0.542 RESID 160 (E): HA 4.008 4.008 4.126 -0.118 RESID 160 (E): C 179.132 179.132 176.861 2.271 RESID 160 (E): CA 59.407 59.407 57.077 2.330 RESID 160 (E): CB 28.991 28.991 29.959 -0.968 RESID 160 (E): H 8.650 8.650 8.393 0.257 RESID 161 (I): N 119.782 119.782 118.546 1.236 RESID 161 (I): HA 4.146 4.146 4.239 -0.093 RESID 161 (I): C 176.176 176.176 174.313 1.863 RESID 161 (I): CA 62.034 62.034 60.683 1.351 RESID 161 (I): CB 37.113 37.113 38.803 -1.690 RESID 161 (I): H 8.448 8.448 7.206 1.242 RESID 162 (F): N 117.594 117.594 126.382 -8.788 RESID 162 (F): C 176.115 176.115 176.695 -0.580 RESID 162 (F): CA 61.009 61.009 59.915 1.094 RESID 162 (F): CB 38.394 38.394 39.095 -0.701 RESID 162 (F): H 8.145 8.145 8.773 -0.628 RESID 163 (K): N 116.083 116.083 119.577 -3.494 RESID 163 (K): C 178.196 178.196 176.832 1.364 RESID 163 (K): CA 58.136 58.136 57.974 0.162 RESID 163 (K): CB 31.694 31.694 32.835 -1.141 RESID 163 (K): H 8.232 8.232 7.991 0.241 RESID 164 (S): N 113.680 113.680 113.388 0.292 RESID 164 (S): CA 55.205 55.205 56.653 -1.448 RESID 164 (S): CB 63.265 63.265 63.997 -0.732 RESID 164 (S): H 7.708 7.708 7.711 -0.003 RESID 165 (P): HA 4.580 4.580 4.566 0.014 RESID 165 (P): C 177.541 177.541 176.376 1.165 RESID 165 (P): CA 63.950 63.950 63.776 0.174 RESID 165 (P): CB 30.686 30.686 32.046 -1.360 RESID 166 (N): N 116.304 116.304 116.302 0.002 RESID 166 (N): HA 5.029 5.029 4.392 0.637 RESID 166 (N): C 175.811 175.811 176.439 -0.628 RESID 166 (N): CA 51.962 51.962 54.932 -2.970 RESID 166 (N): CB 37.915 37.915 37.083 0.832 RESID 166 (N): H 8.216 8.216 8.831 -0.615 RESID 167 (C): N 116.078 116.078 120.981 -4.903 RESID 167 (C): HA 4.011 4.011 4.340 -0.329 RESID 167 (C): C 175.057 175.057 175.937 -0.880 RESID 167 (C): CA 59.816 59.816 60.998 -1.182 RESID 167 (C): CB 27.446 27.446 26.885 0.561 RESID 167 (C): H 7.246 7.246 7.854 -0.608 RESID 168 (L): N 120.082 120.082 118.490 1.592 RESID 168 (L): HA 3.880 3.880 4.381 -0.501 RESID 168 (L): C 178.541 178.541 178.235 0.306 RESID 168 (L): CA 57.734 57.734 56.265 1.469 RESID 168 (L): CB 38.825 38.825 39.664 -0.839 RESID 168 (L): H 8.451 8.451 8.249 0.202 RESID 169 (Q): N 116.700 116.700 119.759 -3.059 RESID 169 (Q): HA 4.064 4.064 3.966 0.098 RESID 169 (Q): C 177.378 177.378 176.746 0.632 RESID 169 (Q): CA 57.675 57.675 58.414 -0.739 RESID 169 (Q): CB 27.710 27.710 28.347 -0.637 RESID 169 (Q): H 7.665 7.665 7.643 0.022 RESID 170 (E): N 116.701 116.701 117.652 -0.951 RESID 170 (E): HA 4.214 4.214 4.107 0.107 RESID 170 (E): C 177.730 177.730 178.480 -0.750 RESID 170 (E): CA 56.899 56.899 58.276 -1.377 RESID 170 (E): H 7.405 7.405 7.626 -0.221 RESID 171 (L): N 118.021 118.021 118.095 -0.074 RESID 171 (L): HA 4.209 4.209 4.195 0.014 RESID 171 (L): C 177.005 177.005 177.999 -0.994 RESID 171 (L): CA 55.870 55.870 56.297 -0.427 RESID 171 (L): CB 43.680 43.680 42.536 1.144 RESID 171 (L): H 7.823 7.823 7.490 0.333 RESID 172 (L): N 117.580 117.580 117.276 0.304 RESID 172 (L): HA 4.571 4.571 4.345 0.226 RESID 172 (L): C 176.411 176.411 175.667 0.744 RESID 172 (L): CA 53.972 53.972 54.575 -0.603 RESID 172 (L): CB 40.483 40.483 38.894 1.589 RESID 172 (L): H 7.306 7.306 7.557 -0.251 RESID 173 (H): N 123.310 123.310 121.485 1.825 RESID 173 (H): C 179.022 179.022 174.126 4.896 RESID 173 (H): CA 56.693 56.693 55.213 1.480 RESID 173 (H): CB 29.371 29.371 32.316 -2.945 RESID 173 (H): H 8.028 8.028 8.076 -0.048 N HA C CA CB H RESID 13 (M): -0.132 ----- -0.443 0.052 -0.157 -0.026 RESID 14 (Q): -4.467 0.114 0.905 -0.368 2.423 -0.472 RESID 15 (E): 1.669 ----- -0.221 0.092 0.381 0.845 RESID 16 (G): -3.330 ----- -0.958 -0.961 ----- -0.308 RESID 17 (L): -0.379 ----- -0.619 -0.389 -0.753 0.680 RESID 18 (S): 9.482 ----- ----- -3.994 2.378 3.691 RESID 19 (P): ----- ----- -1.605 ----- ----- ----- RESID 20 (N): 2.436 ----- ----- ----- ----- -0.431 RESID 25 (A): ----- ----- ----- ----- -0.416 ----- RESID 26 (K): -0.991 ----- ----- -2.260 ----- -1.042 RESID 31 (Y): ----- 0.529 0.302 3.191 ----- ----- RESID 32 (T): -0.334 -0.221 -3.191 -5.047 -0.144 0.704 RESID 33 (R): 0.955 ----- 1.271 -1.122 -1.279 0.613 RESID 34 (Y): -0.692 ----- ----- -1.899 ----- 0.551 RESID 35 (P): ----- ----- -0.137 ----- ----- ----- RESID 36 (S): -2.683 ----- 2.512 3.106 ----- -0.582 RESID 37 (S): -0.394 ----- 0.834 0.235 5.598 -0.103 RESID 38 (N): -5.608 -0.070 0.376 0.098 -1.251 0.493 RESID 39 (M): 1.475 0.441 1.143 0.597 0.046 0.346 RESID 40 (L): -1.222 -0.294 -0.158 -0.454 -1.465 -0.086 RESID 41 (K): -0.432 -0.551 0.485 1.052 -0.917 -0.375 RESID 42 (T): -2.070 0.082 -0.048 -0.672 -0.537 -0.347 RESID 43 (Y): 0.127 -0.255 -2.735 3.295 -0.437 0.493 RESID 44 (F): 1.623 0.131 0.229 -1.560 -0.538 -0.090 RESID 45 (S): -4.335 -0.207 -0.859 1.434 -1.147 -0.246 RESID 46 (D): -2.203 0.060 -0.947 -1.543 -1.702 1.102 RESID 47 (V): 1.747 0.334 -0.445 -0.625 0.891 0.424 RESID 48 (K): -1.942 0.265 -1.037 -2.751 -2.878 -0.333 RESID 49 (F): 11.083 -0.348 1.287 2.366 2.743 0.435 RESID 50 (N): -3.518 ----- 0.077 -1.100 ----- -1.162 RESID 51 (R): 0.179 ----- ----- -1.038 ----- -1.231 RESID 52 (C): 1.042 0.027 1.019 -2.313 ----- -0.649 RESID 53 (I): 5.321 0.001 0.061 -0.217 0.577 0.232 RESID 54 (T): ----- ----- -0.873 0.274 ----- ----- RESID 55 (S): -3.145 ----- ----- ----- ----- -0.144 RESID 56 (Q): ----- ----- 2.020 ----- ----- ----- RESID 57 (L): -4.294 1.365 0.304 -2.101 -4.482 0.681 RESID 58 (I): 3.833 1.259 -0.515 -2.861 -6.751 0.099 RESID 59 (K): 0.375 ----- -1.775 -1.187 7.388 -0.296 RESID 60 (W): -1.744 -0.749 -1.141 0.599 3.287 -0.329 RESID 61 (F): -0.083 -0.249 ----- 0.772 ----- -0.485 RESID 62 (S): 5.094 ----- 0.859 -6.236 ----- 0.356 RESID 63 (N): -6.846 ----- -0.467 3.337 ----- -0.282 RESID 64 (F): -8.810 ----- ----- -5.144 ----- -1.521 RESID 65 (R): -1.661 ----- ----- 0.104 ----- -0.368 RESID 66 (E): 0.576 0.557 -3.727 0.216 ----- -0.775 RESID 67 (F): -9.206 ----- -0.966 -0.036 ----- -1.111 RESID 68 (Y): -1.414 ----- -0.527 0.387 ----- -1.353 RESID 69 (Y): -3.703 0.146 2.765 0.259 ----- 0.992 RESID 70 (I): 6.614 0.351 1.291 2.818 0.195 0.324 RESID 71 (Q): -1.121 0.359 -0.178 -0.633 ----- -0.026 RESID 72 (M): 0.447 -0.172 -1.357 0.924 ----- -0.043 RESID 73 (E): -1.135 -0.133 -1.025 1.334 ----- -0.514 RESID 74 (K): -2.793 -0.013 1.173 1.302 ----- 0.412 RESID 75 (Y): -1.429 -0.318 0.159 3.836 ----- 0.732 RESID 76 (A): 3.844 0.012 -0.566 0.854 0.311 0.278 RESID 77 (R): -2.608 0.040 1.048 1.614 ----- 0.351 RESID 78 (Q): -0.320 -0.163 -0.770 -0.084 -0.914 -0.195 RESID 79 (A): -1.958 0.229 0.064 -0.287 -1.561 -0.091 RESID 80 (I): 0.294 0.313 3.227 0.393 -0.520 -0.096 RESID 81 (N): 4.319 -0.060 -0.201 0.358 -1.208 0.306 RESID 82 (D): 1.853 -0.059 -0.251 0.530 -1.677 0.151 RESID 83 (G): -0.227 ----- -1.396 -0.357 ----- -0.226 RESID 84 (V): 0.744 0.183 0.195 -1.756 -1.347 0.396 RESID 85 (T): 7.847 0.451 0.843 -2.418 1.583 0.934 RESID 86 (S): 1.293 0.442 -0.501 -1.412 -0.323 -0.171 RESID 87 (T): -2.110 0.322 0.448 -0.625 -0.110 0.339 RESID 88 (E): -2.547 -0.053 -1.451 -1.214 -0.750 -0.529 RESID 89 (E): -2.561 0.046 -2.023 -1.510 -0.223 -0.344 RESID 90 (L): 2.628 0.332 -2.429 -2.952 -2.373 -0.004 RESID 91 (S): 6.411 0.357 0.768 -1.827 1.033 0.698 RESID 92 (I): 0.702 0.155 -1.822 1.192 -2.216 1.148 RESID 93 (T): -4.618 0.396 0.503 -5.096 2.233 -1.229 RESID 94 (R): -12.878 -1.461 -0.746 2.185 -2.703 -0.087 RESID 95 (D): -9.109 0.816 1.018 -3.489 2.467 -1.442 RESID 96 (C): -3.802 ----- -1.537 -2.811 -0.956 -0.627 RESID 97 (E): 0.716 ----- -0.084 0.038 -0.224 1.098 RESID 98 (L): 1.041 -0.551 -0.764 0.981 -2.170 0.862 RESID 99 (Y): -0.063 ----- -1.176 1.157 1.286 -0.416 RESID 100 (R): -0.368 ----- -0.258 0.122 -0.843 -0.206 RESID 101 (A): -2.716 -0.062 1.896 -0.165 -1.020 0.490 RESID 102 (L): -2.878 0.103 -1.155 -0.553 0.011 -0.338 RESID 103 (N): 0.299 ----- -0.693 0.973 -0.076 0.788 RESID 104 (M): -4.971 ----- ----- -0.077 -0.704 0.166 RESID 105 (H): -0.010 -0.785 0.389 0.600 ----- -1.116 RESID 106 (Y): -4.721 ----- -2.198 -1.931 -2.310 -1.551 RESID 107 (N): 4.756 -0.850 2.546 -1.558 -2.245 -0.169 RESID 108 (K): -0.878 -0.400 1.422 3.654 1.166 -0.903 RESID 109 (A): -7.747 0.026 0.085 -0.409 0.821 -0.159 RESID 110 (N): -2.335 0.055 -2.141 -2.399 -1.812 0.410 RESID 111 (D): -5.373 0.106 0.006 -1.092 0.348 -0.101 RESID 112 (F): 3.846 0.662 -0.462 -1.962 ----- -0.317 RESID 113 (E): 10.058 0.040 -2.119 -2.087 ----- -0.262 RESID 114 (V): 18.299 -0.534 ----- -1.352 2.626 0.050 RESID 115 (P): ----- -0.369 -0.601 -0.444 -1.820 ----- RESID 116 (E): 4.977 ----- 0.505 -1.062 -0.167 -0.016 RESID 117 (R): -1.155 ----- -1.157 -1.341 -0.947 0.150 RESID 118 (F): -3.576 -0.530 -0.627 0.032 -1.983 -0.219 RESID 119 (L): 0.301 -0.324 -0.412 3.071 -0.871 -0.515 RESID 120 (E): -2.734 ----- 0.449 0.332 -0.562 -0.983 RESID 121 (V): 1.019 -0.085 1.427 0.989 0.051 -0.072 RESID 122 (A): 4.726 0.429 -0.773 -0.503 -1.350 1.063 RESID 123 (Q): 0.467 ----- -0.488 1.672 ----- 0.581 RESID 124 (I): 1.615 -0.086 0.651 0.715 ----- 0.044 RESID 125 (T): -0.597 ----- -1.055 1.487 ----- 0.452 RESID 126 (L): 2.986 -0.205 0.719 0.702 -0.379 0.787 RESID 127 (R): -0.832 -0.049 -0.679 1.445 -1.534 0.016 RESID 128 (E): -1.652 -0.104 2.110 1.091 ----- 0.339 RESID 129 (F): -1.450 -0.345 -0.735 2.955 ----- 0.461 RESID 130 (F): -0.925 -0.106 -1.201 0.639 ----- -0.352 RESID 131 (N): -1.919 -0.001 0.969 -1.096 ----- 0.597 RESID 132 (A): -2.160 -0.031 -1.290 -0.114 -0.075 -0.107 RESID 133 (I): -1.224 -0.214 2.675 0.652 0.720 0.160 RESID 134 (I): 3.809 0.208 -0.295 0.124 -1.681 0.836 RESID 135 (A): -0.904 0.280 -0.159 -2.382 -0.714 -1.029 RESID 136 (G): 3.703 ----- 1.562 0.756 ----- 0.246 RESID 137 (K): -0.434 0.631 1.301 -1.285 -0.299 0.226 RESID 138 (D): -4.480 -1.538 -3.104 -1.449 -4.229 0.242 RESID 139 (V): -1.586 -0.026 1.018 0.864 1.396 -1.127 RESID 140 (D): 3.292 ----- -0.270 -5.616 1.822 -0.242 RESID 141 (P): ----- 0.063 1.096 -0.337 -0.825 ----- RESID 142 (S): 0.337 0.170 0.136 -1.595 0.744 0.296 RESID 143 (W): 0.560 -0.123 -0.116 -0.590 -1.500 0.493 RESID 144 (K): -0.870 -0.788 -1.088 -0.206 -1.548 0.146 RESID 145 (K): -2.030 -0.293 0.460 0.600 -1.143 -0.409 RESID 146 (A): -4.761 -0.143 0.298 -0.592 -0.497 -0.722 RESID 147 (I): -1.308 0.102 1.004 -0.273 -0.471 -1.184 RESID 148 (Y): 3.365 0.304 -0.136 -1.582 -1.910 -0.021 RESID 149 (K): -5.570 ----- -1.094 0.431 -0.705 -0.520 RESID 150 (V): 0.892 -0.071 1.276 -0.686 -1.515 -0.637 RESID 151 (I): 3.078 ----- 2.340 -1.926 -4.462 0.223 RESID 152 (C): -0.945 -0.662 -2.069 0.851 8.036 0.393 RESID 153 (K): -2.775 ----- 0.423 -2.252 -0.801 -1.179 RESID 154 (L): -0.088 0.341 0.563 -0.868 -0.777 0.291 RESID 155 (D): 0.723 ----- 1.099 0.889 -1.519 0.081 RESID 156 (S): -1.718 0.260 -0.439 -0.584 2.421 0.270 RESID 157 (E): 1.980 -0.003 1.989 -0.506 0.094 0.800 RESID 158 (V): 12.541 -0.893 2.410 0.749 -0.226 0.694 RESID 159 (P): ----- 0.247 0.946 0.511 1.260 ----- RESID 160 (E): 0.542 -0.118 2.271 2.330 -0.968 0.257 RESID 161 (I): 1.236 -0.093 1.863 1.351 -1.690 1.242 RESID 162 (F): -8.788 ----- -0.580 1.094 -0.701 -0.628 RESID 163 (K): -3.494 ----- 1.364 0.162 -1.141 0.241 RESID 164 (S): 0.292 ----- ----- -1.448 -0.732 -0.003 RESID 165 (P): ----- 0.014 1.165 0.174 -1.360 ----- RESID 166 (N): 0.002 0.637 -0.628 -2.970 0.832 -0.615 RESID 167 (C): -4.903 -0.329 -0.880 -1.182 0.561 -0.608 RESID 168 (L): 1.592 -0.501 0.306 1.469 -0.839 0.202 RESID 169 (Q): -3.059 0.098 0.632 -0.739 -0.637 0.022 RESID 170 (E): -0.951 0.107 -0.750 -1.377 ----- -0.221 RESID 171 (L): -0.074 0.014 -0.994 -0.427 1.144 0.333 RESID 172 (L): 0.304 0.226 0.744 -0.603 1.589 -0.251 RESID 173 (H): 1.825 ----- 4.896 1.480 -2.945 -0.048 DATA CS_STAT_INFO N RMS: 4.073 ppm Count: 144 Average Difference: 0.335 +/- 4.073 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 104 Average Difference: 0.013 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.343 ppm Count: 141 Average Difference: -0.023 +/- 1.348 ppm DATA CS_STAT_INFO CA RMS: 1.806 ppm Count: 148 Average Difference: 0.302 +/- 1.786 ppm DATA CS_STAT_INFO CB RMS: 2.017 ppm Count: 112 Average Difference: 0.360 +/- 1.993 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 144 Average Difference: 0.012 +/- 0.680 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 121.832 3.335 RESID 12 (A): C 177.566 177.566 177.609 -0.043 RESID 12 (A): CA 52.067 52.067 51.886 0.181 RESID 12 (A): CB 18.456 18.456 19.687 -1.231 RESID 12 (A): H 8.311 8.311 7.992 0.319 RESID 13 (M): N 119.278 119.278 120.255 -0.977 RESID 13 (M): C 176.325 176.325 175.609 0.716 RESID 13 (M): CA 54.992 54.992 55.843 -0.851 RESID 13 (M): CB 32.308 32.308 30.247 2.061 RESID 13 (M): H 8.269 8.269 8.453 -0.184 RESID 14 (Q): N 120.869 120.869 121.485 -0.616 RESID 14 (Q): HA 4.399 4.399 4.561 -0.162 RESID 14 (Q): C 175.644 175.644 175.402 0.242 RESID 14 (Q): CA 55.139 55.139 55.248 -0.109 RESID 14 (Q): CB 29.051 29.051 31.613 -2.562 RESID 14 (Q): H 8.501 8.501 7.910 0.591 RESID 15 (E): N 122.042 122.042 121.685 0.357 RESID 15 (E): C 176.242 176.242 177.279 -1.037 RESID 15 (E): CA 56.064 56.064 56.508 -0.444 RESID 15 (E): CB 29.302 29.302 29.673 -0.371 RESID 15 (E): H 8.547 8.547 8.799 -0.252 RESID 16 (G): N 108.821 108.821 108.734 0.087 RESID 16 (G): C 172.949 172.949 174.041 -1.092 RESID 16 (G): CA 44.227 44.227 44.940 -0.713 RESID 16 (G): H 8.100 8.100 8.209 -0.109 RESID 17 (L): N 120.315 120.315 118.666 1.649 RESID 17 (L): C 177.334 177.334 176.673 0.661 RESID 17 (L): CA 53.544 53.544 55.704 -2.160 RESID 17 (L): CB 42.140 42.140 39.963 2.177 RESID 17 (L): H 8.222 8.222 8.146 0.076 RESID 18 (S): N 126.547 126.547 111.869 14.678 RESID 18 (S): CA 56.851 56.851 59.374 -2.523 RESID 18 (S): CB 64.636 64.636 62.635 2.001 RESID 18 (S): H 11.627 11.627 8.439 3.188 RESID 19 (P): C 175.118 175.118 177.261 -2.143 RESID 20 (N): N 121.372 121.372 115.488 5.884 RESID 20 (N): H 8.172 8.172 8.548 -0.376 RESID 25 (A): CB 18.020 18.020 18.032 -0.012 RESID 26 (K): N 118.490 118.490 118.201 0.289 RESID 26 (K): CA 56.146 56.146 57.799 -1.653 RESID 26 (K): H 6.794 6.794 7.359 -0.565 RESID 31 (Y): HA 4.398 4.398 5.007 -0.609 RESID 31 (Y): C 173.714 173.714 176.170 -2.456 RESID 31 (Y): CA 59.757 59.757 56.986 2.771 RESID 32 (T): N 111.928 111.928 118.882 -6.954 RESID 32 (T): HA 4.209 4.209 4.136 0.073 RESID 32 (T): C 171.061 171.061 174.751 -3.690 RESID 32 (T): CA 56.905 56.905 63.056 -6.151 RESID 32 (T): CB 69.707 69.707 69.573 0.134 RESID 32 (T): H 8.237 8.237 7.646 0.591 RESID 33 (R): N 124.856 124.856 126.281 -1.425 RESID 33 (R): C 176.451 176.451 175.964 0.487 RESID 33 (R): CA 55.627 55.627 54.486 1.141 RESID 33 (R): CB 29.861 29.861 31.333 -1.472 RESID 33 (R): H 9.159 9.159 8.708 0.451 RESID 34 (Y): N 117.908 117.908 112.865 5.043 RESID 34 (Y): CA 55.320 55.320 58.045 -2.725 RESID 34 (Y): H 8.995 8.995 8.589 0.406 RESID 35 (P): C 177.280 177.280 177.866 -0.586 RESID 36 (S): N 116.410 116.410 117.762 -1.352 RESID 36 (S): C 178.938 178.938 176.080 2.858 RESID 36 (S): CA 64.815 64.815 62.305 2.510 RESID 36 (S): H 8.106 8.106 8.549 -0.443 RESID 37 (S): N 117.488 117.488 116.225 1.263 RESID 37 (S): C 177.698 177.698 176.648 1.050 RESID 37 (S): CA 61.357 61.357 61.308 0.049 RESID 37 (S): CB 68.118 68.118 62.496 5.622 RESID 37 (S): H 8.169 8.169 8.136 0.033 RESID 38 (N): N 115.638 115.638 119.987 -4.349 RESID 38 (N): HA 4.259 4.259 4.266 -0.007 RESID 38 (N): C 177.868 177.868 177.145 0.723 RESID 38 (N): CA 55.907 55.907 55.764 0.143 RESID 38 (N): CB 37.230 37.230 38.294 -1.064 RESID 38 (N): H 8.284 8.284 7.491 0.793 RESID 39 (M): N 121.352 121.352 120.695 0.657 RESID 39 (M): HA 4.170 4.170 3.545 0.625 RESID 39 (M): C 179.068 179.068 177.486 1.582 RESID 39 (M): CA 58.751 58.751 57.540 1.211 RESID 39 (M): CB 31.850 31.850 31.864 -0.014 RESID 39 (M): H 7.857 7.857 7.632 0.225 RESID 40 (L): N 118.936 118.936 120.028 -1.092 RESID 40 (L): HA 4.139 4.139 4.119 0.020 RESID 40 (L): C 178.700 178.700 178.549 0.151 RESID 40 (L): CA 58.455 58.455 58.861 -0.406 RESID 40 (L): CB 40.304 40.304 41.662 -1.358 RESID 40 (L): H 8.167 8.167 7.981 0.186 RESID 41 (K): N 116.791 116.791 116.896 -0.105 RESID 41 (K): HA 3.475 3.475 4.166 -0.691 RESID 41 (K): C 178.793 178.793 178.529 0.264 RESID 41 (K): CA 59.161 59.161 58.123 1.038 RESID 41 (K): CB 30.992 30.992 31.881 -0.889 RESID 41 (K): H 7.632 7.632 7.850 -0.218 RESID 42 (T): N 112.819 112.819 115.367 -2.548 RESID 42 (T): HA 4.230 4.230 4.025 0.205 RESID 42 (T): C 176.142 176.142 176.951 -0.809 RESID 42 (T): CA 65.107 65.107 66.121 -1.014 RESID 42 (T): CB 68.306 68.306 68.539 -0.233 RESID 42 (T): H 7.469 7.469 7.753 -0.284 RESID 43 (Y): N 118.565 118.565 118.542 0.023 RESID 43 (Y): HA 4.204 4.204 4.458 -0.254 RESID 43 (Y): C 174.240 174.240 177.050 -2.810 RESID 43 (Y): CA 60.886 60.886 58.520 2.365 RESID 43 (Y): CB 38.165 38.165 38.533 -0.368 RESID 43 (Y): H 7.978 7.978 7.689 0.289 RESID 44 (F): N 120.980 120.980 116.139 4.841 RESID 44 (F): HA 4.920 4.920 4.858 0.062 RESID 44 (F): C 176.436 176.436 176.670 -0.234 RESID 44 (F): CA 56.672 56.672 55.231 1.441 RESID 44 (F): CB 36.570 36.570 37.489 -0.919 RESID 44 (F): H 7.955 7.955 8.154 -0.199 RESID 45 (S): N 113.407 113.407 116.769 -3.362 RESID 45 (S): HA 4.373 4.373 4.385 -0.012 RESID 45 (S): C 174.424 174.424 175.623 -1.199 RESID 45 (S): CA 61.037 61.037 60.844 0.193 RESID 45 (S): CB 62.711 62.711 63.170 -0.459 RESID 45 (S): H 7.932 7.932 8.094 -0.162 RESID 46 (D): N 118.099 118.099 120.033 -1.934 RESID 46 (D): HA 4.572 4.572 4.533 0.039 RESID 46 (D): C 174.866 174.866 176.150 -1.284 RESID 46 (D): CA 53.602 53.602 55.576 -1.974 RESID 46 (D): CB 38.992 38.992 41.514 -2.522 RESID 46 (D): H 9.889 9.889 8.443 1.446 RESID 47 (V): N 121.496 121.496 120.640 0.856 RESID 47 (V): HA 4.058 4.058 3.518 0.540 RESID 47 (V): C 174.676 174.676 175.220 -0.544 RESID 47 (V): CA 61.006 61.006 63.245 -2.239 RESID 47 (V): CB 32.110 32.110 31.529 0.581 RESID 47 (V): H 7.781 7.781 7.327 0.454 RESID 48 (K): N 126.100 126.100 128.624 -2.524 RESID 48 (K): HA 4.402 4.402 4.168 0.234 RESID 48 (K): C 175.564 175.564 175.838 -0.274 RESID 48 (K): CA 54.874 54.874 54.686 0.188 RESID 48 (K): CB 30.189 30.189 29.763 0.426 RESID 48 (K): H 8.245 8.245 8.580 -0.335 RESID 49 (F): N 125.341 125.341 123.100 2.241 RESID 49 (F): HA 3.813 3.813 4.212 -0.399 RESID 49 (F): C 175.708 175.708 176.373 -0.665 RESID 49 (F): CA 60.861 60.861 58.477 2.384 RESID 49 (F): CB 38.616 38.616 37.594 1.022 RESID 49 (F): H 8.626 8.626 7.754 0.872 RESID 50 (N): N 115.408 115.408 123.002 -7.594 RESID 50 (N): C 176.072 176.072 175.887 0.185 RESID 50 (N): CA 51.730 51.730 51.344 0.386 RESID 50 (N): H 7.030 7.030 7.937 -0.907 RESID 51 (R): N 122.706 122.706 123.645 -0.939 RESID 51 (R): CA 59.534 59.534 59.898 -0.364 RESID 51 (R): H 7.790 7.790 9.014 -1.224 RESID 52 (C): N 117.340 117.340 116.429 0.911 RESID 52 (C): HA 4.108 4.108 4.114 -0.006 RESID 52 (C): C 178.200 178.200 177.018 1.182 RESID 52 (C): CA 61.143 61.143 62.227 -1.084 RESID 52 (C): H 7.681 7.681 7.803 -0.122 RESID 53 (I): N 122.321 122.321 119.116 3.205 RESID 53 (I): HA 3.588 3.588 3.992 -0.404 RESID 53 (I): C 177.492 177.492 177.648 -0.156 RESID 53 (I): CA 64.109 64.109 63.408 0.701 RESID 53 (I): CB 37.603 37.603 37.523 0.080 RESID 53 (I): H 8.035 8.035 7.528 0.507 RESID 54 (T): C 175.903 175.903 176.844 -0.941 RESID 54 (T): CA 67.308 67.308 67.027 0.281 RESID 55 (S): N 113.819 113.819 117.094 -3.275 RESID 55 (S): H 7.844 7.844 8.085 -0.241 RESID 56 (Q): C 179.792 179.792 177.863 1.929 RESID 57 (L): N 116.701 116.701 120.197 -3.496 RESID 57 (L): HA 4.519 4.519 3.279 1.240 RESID 57 (L): C 178.775 178.775 178.982 -0.207 RESID 57 (L): CA 55.232 55.232 57.430 -2.198 RESID 57 (L): CB 37.131 37.131 42.150 -5.019 RESID 57 (L): H 8.267 8.267 7.783 0.484 RESID 58 (I): N 122.522 122.522 118.473 4.049 RESID 58 (I): HA 4.640 4.640 3.868 0.772 RESID 58 (I): C 177.380 177.380 178.137 -0.757 RESID 58 (I): CA 62.163 62.163 64.968 -2.805 RESID 58 (I): CB 30.657 30.657 37.549 -6.892 RESID 58 (I): H 8.111 8.111 8.207 -0.096 RESID 59 (K): N 121.002 121.002 121.851 -0.849 RESID 59 (K): C 177.600 177.600 178.788 -1.188 RESID 59 (K): CA 57.570 57.570 59.596 -2.026 RESID 59 (K): CB 39.101 39.101 32.213 6.888 RESID 59 (K): H 7.432 7.432 8.071 -0.639 RESID 60 (W): N 118.679 118.679 120.130 -1.451 RESID 60 (W): HA 3.739 3.739 4.515 -0.776 RESID 60 (W): C 178.246 178.246 179.432 -1.186 RESID 60 (W): CA 59.818 59.818 59.695 0.123 RESID 60 (W): CB 31.851 31.851 28.619 3.232 RESID 60 (W): H 7.565 7.565 8.184 -0.619 RESID 61 (F): N 118.005 118.005 117.131 0.874 RESID 61 (F): HA 3.882 3.882 4.151 -0.269 RESID 61 (F): CA 60.054 60.054 62.001 -1.947 RESID 61 (F): H 7.819 7.819 8.753 -0.934 RESID 62 (S): N 121.144 121.144 116.011 5.133 RESID 62 (S): C 177.840 177.840 176.595 1.245 RESID 62 (S): CA 55.892 55.892 61.835 -5.943 RESID 62 (S): H 8.878 8.878 8.305 0.573 RESID 63 (N): N 115.303 115.303 120.423 -5.120 RESID 63 (N): C 177.222 177.222 177.852 -0.630 RESID 63 (N): CA 60.467 60.467 56.102 4.365 RESID 63 (N): H 8.001 8.001 8.322 -0.321 RESID 64 (F): N 112.571 112.571 121.972 -9.401 RESID 64 (F): CA 56.453 56.453 61.903 -5.450 RESID 64 (F): H 7.082 7.082 8.633 -1.551 RESID 65 (R): N 116.695 116.695 119.143 -2.448 RESID 65 (R): CA 59.590 59.590 59.340 0.250 RESID 65 (R): H 8.091 8.091 8.331 -0.240 RESID 66 (E): N 121.653 121.653 120.264 1.389 RESID 66 (E): HA 4.739 4.739 4.202 0.537 RESID 66 (E): C 174.621 174.621 178.862 -4.241 RESID 66 (E): CA 59.583 59.583 59.527 0.056 RESID 66 (E): H 7.597 7.597 8.170 -0.573 RESID 67 (F): N 111.578 111.578 121.634 -10.056 RESID 67 (F): C 176.164 176.164 177.237 -1.073 RESID 67 (F): CA 61.156 61.156 60.975 0.181 RESID 67 (F): H 7.067 7.067 8.308 -1.241 RESID 68 (Y): N 119.370 119.370 121.526 -2.156 RESID 68 (Y): C 176.844 176.844 177.420 -0.576 RESID 68 (Y): CA 61.758 61.758 61.491 0.267 RESID 68 (Y): H 7.442 7.442 8.780 -1.338 RESID 69 (Y): N 116.047 116.047 120.092 -4.045 RESID 69 (Y): HA 4.086 4.086 4.122 -0.036 RESID 69 (Y): C 180.328 180.328 177.393 2.935 RESID 69 (Y): CA 61.528 61.528 61.754 -0.226 RESID 69 (Y): H 9.127 9.127 8.275 0.852 RESID 70 (I): N 124.738 124.738 118.144 6.594 RESID 70 (I): HA 3.828 3.828 3.419 0.409 RESID 70 (I): C 179.585 179.585 178.128 1.457 RESID 70 (I): CA 65.787 65.787 64.086 1.701 RESID 70 (I): CB 36.435 36.435 36.256 0.179 RESID 70 (I): H 8.631 8.631 8.448 0.183 RESID 71 (Q): N 117.940 117.940 118.311 -0.371 RESID 71 (Q): HA 3.826 3.826 3.276 0.550 RESID 71 (Q): C 178.192 178.192 177.974 0.218 RESID 71 (Q): CA 57.779 57.779 57.829 -0.050 RESID 71 (Q): H 7.738 7.738 7.526 0.212 RESID 72 (M): N 117.353 117.353 117.812 -0.459 RESID 72 (M): HA 4.112 4.112 4.049 0.063 RESID 72 (M): C 177.203 177.203 178.290 -1.087 RESID 72 (M): CA 57.272 57.272 56.974 0.298 RESID 72 (M): H 7.844 7.844 7.676 0.168 RESID 73 (E): N 117.858 117.858 119.397 -1.539 RESID 73 (E): HA 3.572 3.572 3.217 0.355 RESID 73 (E): C 177.344 177.344 178.424 -1.080 RESID 73 (E): CA 60.324 60.324 59.221 1.103 RESID 73 (E): H 7.503 7.503 7.552 -0.049 RESID 74 (K): N 118.716 118.716 119.496 -0.780 RESID 74 (K): HA 3.867 3.867 3.856 0.011 RESID 74 (K): C 180.077 180.077 179.250 0.827 RESID 74 (K): CA 59.754 59.754 59.413 0.341 RESID 74 (K): H 7.912 7.912 7.414 0.498 RESID 75 (Y): N 117.309 117.309 118.388 -1.079 RESID 75 (Y): HA 4.085 4.085 4.163 -0.078 RESID 75 (Y): C 178.874 178.874 178.214 0.660 RESID 75 (Y): CA 63.306 63.306 59.666 3.639 RESID 75 (Y): H 8.421 8.421 7.743 0.678 RESID 76 (A): N 125.392 125.392 122.096 3.296 RESID 76 (A): HA 4.221 4.221 4.089 0.132 RESID 76 (A): C 178.850 178.850 179.321 -0.471 RESID 76 (A): CA 56.280 56.280 55.323 0.957 RESID 76 (A): CB 18.687 18.687 18.526 0.161 RESID 76 (A): H 8.553 8.553 8.207 0.346 RESID 77 (R): N 115.067 115.067 117.570 -2.503 RESID 77 (R): HA 3.935 3.935 3.897 0.038 RESID 77 (R): C 179.341 179.341 178.243 1.098 RESID 77 (R): CA 60.499 60.499 59.068 1.431 RESID 77 (R): H 8.471 8.471 8.268 0.203 RESID 78 (Q): N 120.107 120.107 120.089 0.018 RESID 78 (Q): HA 3.921 3.921 4.174 -0.253 RESID 78 (Q): C 177.289 177.289 178.107 -0.818 RESID 78 (Q): CA 58.619 58.619 58.398 0.221 RESID 78 (Q): CB 27.752 27.752 28.703 -0.951 RESID 78 (Q): H 8.142 8.142 8.284 -0.142 RESID 79 (A): N 120.809 120.809 123.444 -2.635 RESID 79 (A): HA 4.308 4.308 4.098 0.210 RESID 79 (A): C 179.924 179.924 179.601 0.323 RESID 79 (A): CA 54.970 54.970 55.394 -0.424 RESID 79 (A): CB 17.064 17.064 18.630 -1.566 RESID 79 (A): H 7.811 7.811 8.049 -0.238 RESID 80 (I): N 118.524 118.524 118.611 -0.087 RESID 80 (I): HA 3.894 3.894 3.534 0.360 RESID 80 (I): C 181.268 181.268 178.146 3.122 RESID 80 (I): CA 64.841 64.841 63.666 1.175 RESID 80 (I): CB 37.125 37.125 36.385 0.740 RESID 80 (I): H 7.837 7.837 8.116 -0.279 RESID 81 (N): N 121.233 121.233 118.081 3.152 RESID 81 (N): HA 4.398 4.398 4.414 -0.016 RESID 81 (N): C 176.546 176.546 176.999 -0.453 RESID 81 (N): CA 55.892 55.892 55.857 0.035 RESID 81 (N): CB 37.603 37.603 38.850 -1.247 RESID 81 (N): H 8.262 8.262 8.043 0.219 RESID 82 (D): N 119.240 119.240 118.350 0.890 RESID 82 (D): HA 4.666 4.666 4.579 0.087 RESID 82 (D): C 176.767 176.767 177.022 -0.255 RESID 82 (D): CA 54.771 54.771 54.627 0.145 RESID 82 (D): CB 40.121 40.121 41.578 -1.457 RESID 82 (D): H 8.316 8.316 7.940 0.376 RESID 83 (G): N 106.913 106.913 107.354 -0.441 RESID 83 (G): C 174.601 174.601 175.578 -0.977 RESID 83 (G): CA 45.214 45.214 45.471 -0.258 RESID 83 (G): H 7.810 7.810 7.860 -0.050 RESID 84 (V): N 122.981 122.981 119.441 3.540 RESID 84 (V): HA 3.850 3.850 3.700 0.150 RESID 84 (V): C 177.265 177.265 178.413 -1.148 RESID 84 (V): CA 64.270 64.270 65.131 -0.861 RESID 84 (V): CB 30.471 30.471 31.924 -1.454 RESID 84 (V): H 8.157 8.157 7.875 0.282 RESID 85 (T): N 115.232 115.232 111.149 4.083 RESID 85 (T): HA 4.716 4.716 4.370 0.346 RESID 85 (T): C 174.489 174.489 173.449 1.040 RESID 85 (T): CA 61.618 61.618 63.615 -1.997 RESID 85 (T): CB 70.081 70.081 68.503 1.578 RESID 85 (T): H 8.890 8.890 8.167 0.723 RESID 86 (S): N 117.009 117.009 115.606 1.403 RESID 86 (S): HA 5.046 5.046 4.580 0.466 RESID 86 (S): C 174.473 174.473 175.128 -0.655 RESID 86 (S): CA 55.922 55.922 56.950 -1.028 RESID 86 (S): CB 64.385 64.385 65.100 -0.715 RESID 86 (S): H 7.704 7.704 7.848 -0.144 RESID 87 (T): N 118.634 118.634 118.778 -0.144 RESID 87 (T): HA 4.065 4.065 3.891 0.174 RESID 87 (T): C 176.047 176.047 175.912 0.135 RESID 87 (T): CA 64.983 64.983 65.069 -0.086 RESID 87 (T): CB 68.045 68.045 68.754 -0.709 RESID 87 (T): H 8.711 8.711 8.616 0.095 RESID 88 (E): N 117.889 117.889 118.650 -0.761 RESID 88 (E): HA 3.881 3.881 4.078 -0.197 RESID 88 (E): C 177.146 177.146 177.192 -0.046 RESID 88 (E): CA 57.814 57.814 58.177 -0.363 RESID 88 (E): CB 28.050 28.050 28.802 -0.752 RESID 88 (E): H 8.152 8.152 8.504 -0.352 RESID 89 (E): N 115.617 115.617 117.843 -2.226 RESID 89 (E): HA 4.149 4.149 4.264 -0.115 RESID 89 (E): C 176.192 176.192 177.267 -1.075 RESID 89 (E): CA 56.133 56.133 57.132 -0.999 RESID 89 (E): CB 29.415 29.415 30.982 -1.567 RESID 89 (E): H 7.311 7.311 7.625 -0.314 RESID 90 (L): N 120.870 120.870 116.009 4.861 RESID 90 (L): HA 4.439 4.439 5.086 -0.647 RESID 90 (L): C 175.267 175.267 177.321 -2.054 RESID 90 (L): CA 53.504 53.504 53.559 -0.055 RESID 90 (L): CB 40.479 40.479 43.040 -2.561 RESID 90 (L): H 7.311 7.311 7.373 -0.062 RESID 91 (S): N 118.376 118.376 115.637 2.739 RESID 91 (S): HA 4.747 4.747 4.133 0.614 RESID 91 (S): C 173.332 173.332 173.546 -0.214 RESID 91 (S): CA 56.314 56.314 59.747 -3.433 RESID 91 (S): CB 64.615 64.615 60.828 3.787 RESID 91 (S): H 8.221 8.221 8.205 0.016 RESID 92 (I): N 122.247 122.247 121.399 0.848 RESID 92 (I): HA 4.537 4.537 4.413 0.124 RESID 92 (I): C 174.059 174.059 176.310 -2.251 RESID 92 (I): CA 59.881 59.881 58.721 1.160 RESID 92 (I): CB 37.820 37.820 41.478 -3.658 RESID 92 (I): H 8.570 8.570 7.572 0.998 RESID 93 (T): N 116.069 116.069 115.919 0.150 RESID 93 (T): HA 4.580 4.580 4.445 0.135 RESID 93 (T): C 175.049 175.049 174.806 0.243 RESID 93 (T): CA 58.988 58.988 63.493 -4.505 RESID 93 (T): CB 71.362 71.362 69.544 1.818 RESID 93 (T): H 7.224 7.224 8.608 -1.384 RESID 94 (R): N 116.595 116.595 121.073 -4.478 RESID 94 (R): HA 3.077 3.077 3.970 -0.893 RESID 94 (R): C 175.076 175.076 175.312 -0.236 RESID 94 (R): CA 57.119 57.119 56.272 0.847 RESID 94 (R): CB 27.838 27.838 28.099 -0.261 RESID 94 (R): H 8.596 8.596 8.506 0.090 RESID 95 (D): N 113.735 113.735 116.803 -3.068 RESID 95 (D): HA 4.765 4.765 3.232 1.533 RESID 95 (D): C 175.876 175.876 176.444 -0.568 RESID 95 (D): CA 53.156 53.156 56.446 -3.290 RESID 95 (D): CB 41.166 41.166 39.652 1.514 RESID 95 (D): H 7.607 7.607 8.085 -0.478 RESID 96 (C): N 116.012 116.012 120.456 -4.444 RESID 96 (C): C 174.361 174.361 176.780 -2.419 RESID 96 (C): CA 56.562 56.562 60.879 -4.317 RESID 96 (C): CB 29.416 29.416 26.575 2.841 RESID 96 (C): H 7.094 7.094 7.987 -0.893 RESID 97 (E): N 123.087 123.087 120.805 2.282 RESID 97 (E): C 178.748 178.748 179.087 -0.339 RESID 97 (E): CA 59.912 59.912 59.454 0.458 RESID 97 (E): CB 29.195 29.195 29.388 -0.193 RESID 97 (E): H 9.003 9.003 8.435 0.568 RESID 98 (L): N 120.942 120.942 120.159 0.783 RESID 98 (L): HA 3.614 3.614 4.074 -0.460 RESID 98 (L): C 177.796 177.796 178.867 -1.071 RESID 98 (L): CA 58.090 58.090 58.678 -0.588 RESID 98 (L): CB 39.778 39.778 41.766 -1.988 RESID 98 (L): H 8.656 8.656 8.023 0.633 RESID 99 (Y): N 118.313 118.313 116.787 1.526 RESID 99 (Y): C 177.077 177.077 178.503 -1.426 RESID 99 (Y): CA 62.622 62.622 59.327 3.296 RESID 99 (Y): CB 38.742 38.742 37.177 1.565 RESID 99 (Y): H 7.522 7.522 7.854 -0.332 RESID 100 (R): N 118.101 118.101 120.358 -2.257 RESID 100 (R): C 178.616 178.616 178.591 0.025 RESID 100 (R): CA 59.915 59.915 58.858 1.057 RESID 100 (R): CB 29.100 29.100 29.669 -0.569 RESID 100 (R): H 8.243 8.243 8.344 -0.101 RESID 101 (A): N 120.972 120.972 122.186 -1.214 RESID 101 (A): HA 4.145 4.145 4.237 -0.092 RESID 101 (A): C 181.359 181.359 180.241 1.118 RESID 101 (A): CA 55.057 55.057 55.233 -0.176 RESID 101 (A): CB 17.543 17.543 18.279 -0.736 RESID 101 (A): H 8.352 8.352 8.144 0.208 RESID 102 (L): N 115.683 115.683 118.833 -3.150 RESID 102 (L): HA 4.333 4.333 4.403 -0.070 RESID 102 (L): C 178.583 178.583 179.779 -1.196 RESID 102 (L): CA 57.634 57.634 58.492 -0.858 RESID 102 (L): CB 41.716 41.716 41.688 0.028 RESID 102 (L): H 7.960 7.960 8.470 -0.510 RESID 103 (N): N 118.957 118.957 118.663 0.294 RESID 103 (N): C 177.470 177.470 178.147 -0.677 RESID 103 (N): CA 56.974 56.974 56.215 0.759 RESID 103 (N): CB 38.140 38.140 38.515 -0.375 RESID 103 (N): H 9.301 9.301 8.490 0.811 RESID 104 (M): N 113.763 113.763 119.023 -5.260 RESID 104 (M): CA 57.362 57.362 57.712 -0.350 RESID 104 (M): CB 31.895 31.895 32.150 -0.255 RESID 104 (M): H 8.332 8.332 8.228 0.104 RESID 105 (H): N 116.024 116.024 116.761 -0.737 RESID 105 (H): HA 3.764 3.764 4.576 -0.812 RESID 105 (H): C 176.939 176.939 177.310 -0.371 RESID 105 (H): CA 59.069 59.069 59.099 -0.030 RESID 105 (H): H 7.156 7.156 8.352 -1.196 RESID 106 (Y): N 113.161 113.161 116.470 -3.309 RESID 106 (Y): C 173.767 173.767 175.689 -1.922 RESID 106 (Y): CA 58.488 58.488 59.280 -0.792 RESID 106 (Y): CB 38.225 38.225 39.076 -0.851 RESID 106 (Y): H 7.204 7.204 8.494 -1.290 RESID 107 (N): N 118.875 118.875 117.824 1.051 RESID 107 (N): HA 3.922 3.922 4.518 -0.596 RESID 107 (N): C 175.815 175.815 174.158 1.657 RESID 107 (N): CA 51.233 51.233 53.988 -2.755 RESID 107 (N): CB 38.142 38.142 37.392 0.750 RESID 107 (N): H 8.127 8.127 8.153 -0.026 RESID 108 (K): N 122.850 122.850 123.333 -0.483 RESID 108 (K): HA 3.954 3.954 4.435 -0.481 RESID 108 (K): C 177.586 177.586 174.919 2.667 RESID 108 (K): CA 59.749 59.749 55.551 4.198 RESID 108 (K): CB 31.498 31.498 34.449 -2.950 RESID 108 (K): H 7.772 7.772 7.811 -0.039 RESID 109 (A): N 118.054 118.054 129.795 -11.741 RESID 109 (A): HA 4.137 4.137 4.368 -0.231 RESID 109 (A): C 177.889 177.889 176.912 0.977 RESID 109 (A): CA 52.299 52.299 51.261 1.038 RESID 109 (A): CB 17.787 17.787 18.011 -0.224 RESID 109 (A): H 8.307 8.307 8.511 -0.204 RESID 110 (N): N 115.542 115.542 123.051 -7.509 RESID 110 (N): HA 4.480 4.480 4.134 0.346 RESID 110 (N): C 174.277 174.277 175.481 -1.204 RESID 110 (N): CA 53.504 53.504 54.229 -0.725 RESID 110 (N): CB 37.283 37.283 38.607 -1.324 RESID 110 (N): H 8.353 8.353 8.269 0.084 RESID 111 (D): N 114.692 114.692 123.808 -9.116 RESID 111 (D): HA 4.485 4.485 4.507 -0.022 RESID 111 (D): C 174.868 174.868 176.379 -1.511 RESID 111 (D): CA 53.227 53.227 55.228 -2.001 RESID 111 (D): CB 39.228 39.228 41.457 -2.229 RESID 111 (D): H 8.297 8.297 8.205 0.092 RESID 112 (F): N 120.927 120.927 118.554 2.373 RESID 112 (F): HA 4.752 4.752 4.369 0.383 RESID 112 (F): C 174.633 174.633 176.621 -1.988 RESID 112 (F): CA 56.346 56.346 58.113 -1.767 RESID 112 (F): H 7.784 7.784 7.761 0.023 RESID 113 (E): N 128.111 128.111 124.123 3.988 RESID 113 (E): HA 4.011 4.011 4.221 -0.210 RESID 113 (E): C 173.502 173.502 175.955 -2.453 RESID 113 (E): CA 55.100 55.100 56.162 -1.062 RESID 113 (E): H 7.752 7.752 8.593 -0.841 RESID 114 (V): N 129.326 129.326 111.821 17.505 RESID 114 (V): HA 3.241 3.241 3.809 -0.568 RESID 114 (V): CA 60.838 60.838 61.578 -0.740 RESID 114 (V): CB 32.609 32.609 30.823 1.786 RESID 114 (V): H 8.008 8.008 7.533 0.475 RESID 115 (P): HA 4.429 4.429 4.436 -0.008 RESID 115 (P): C 177.421 177.421 178.131 -0.710 RESID 115 (P): CA 61.882 61.882 62.438 -0.556 RESID 115 (P): CB 30.974 30.974 32.636 -1.662 RESID 116 (E): N 123.936 123.936 120.766 3.170 RESID 116 (E): C 179.034 179.034 179.054 -0.020 RESID 116 (E): CA 58.913 58.913 60.250 -1.337 RESID 116 (E): CB 28.378 28.378 29.439 -1.061 RESID 116 (E): H 8.757 8.757 9.006 -0.249 RESID 117 (R): N 116.943 116.943 118.956 -2.013 RESID 117 (R): C 177.570 177.570 178.793 -1.223 RESID 117 (R): CA 57.033 57.033 58.774 -1.741 RESID 117 (R): CB 28.172 28.172 29.739 -1.567 RESID 117 (R): H 8.733 8.733 8.378 0.355 RESID 118 (F): N 117.528 117.528 121.551 -4.023 RESID 118 (F): HA 4.137 4.137 4.366 -0.229 RESID 118 (F): C 176.992 176.992 177.047 -0.055 RESID 118 (F): CA 61.627 61.627 61.252 0.375 RESID 118 (F): CB 37.386 37.386 39.137 -1.751 RESID 118 (F): H 7.606 7.606 7.859 -0.253 RESID 119 (L): N 118.483 118.483 118.390 0.093 RESID 119 (L): HA 3.684 3.684 3.857 -0.173 RESID 119 (L): C 178.802 178.802 179.236 -0.434 RESID 119 (L): CA 59.875 59.875 57.090 2.785 RESID 119 (L): CB 39.453 39.453 40.366 -0.913 RESID 119 (L): H 7.248 7.248 7.888 -0.640 RESID 120 (E): N 117.870 117.870 120.664 -2.794 RESID 120 (E): C 179.932 179.932 179.110 0.822 RESID 120 (E): CA 59.150 59.150 59.656 -0.506 RESID 120 (E): CB 28.878 28.878 29.644 -0.766 RESID 120 (E): H 7.423 7.423 8.150 -0.727 RESID 121 (V): N 120.777 120.777 120.561 0.216 RESID 121 (V): HA 3.545 3.545 3.601 -0.056 RESID 121 (V): C 179.302 179.302 177.741 1.561 RESID 121 (V): CA 66.875 66.875 66.541 0.334 RESID 121 (V): CB 30.823 30.823 31.420 -0.597 RESID 121 (V): H 8.313 8.313 7.993 0.320 RESID 122 (A): N 127.029 127.029 121.811 5.218 RESID 122 (A): HA 4.251 4.251 3.952 0.299 RESID 122 (A): C 178.366 178.366 179.707 -1.341 RESID 122 (A): CA 54.748 54.748 55.155 -0.407 RESID 122 (A): CB 16.565 16.565 18.336 -1.771 RESID 122 (A): H 8.896 8.896 8.068 0.828 RESID 123 (Q): N 119.887 119.887 117.597 2.290 RESID 123 (Q): C 177.908 177.908 178.528 -0.620 RESID 123 (Q): CA 60.671 60.671 58.447 2.224 RESID 123 (Q): H 8.349 8.349 7.983 0.366 RESID 124 (I): N 120.632 120.632 121.625 -0.993 RESID 124 (I): HA 3.651 3.651 3.717 -0.066 RESID 124 (I): C 178.703 178.703 178.200 0.503 RESID 124 (I): CA 65.945 65.945 65.213 0.732 RESID 124 (I): H 8.204 8.204 8.276 -0.072 RESID 125 (T): N 115.084 115.084 115.761 -0.677 RESID 125 (T): C 175.568 175.568 176.795 -1.227 RESID 125 (T): CA 67.872 67.872 66.709 1.163 RESID 125 (T): H 8.399 8.399 8.253 0.146 RESID 126 (L): N 125.011 125.011 122.537 2.474 RESID 126 (L): HA 4.085 4.085 4.427 -0.342 RESID 126 (L): C 178.559 178.559 178.304 0.255 RESID 126 (L): CA 58.843 58.843 57.847 0.996 RESID 126 (L): CB 41.421 41.421 41.847 -0.426 RESID 126 (L): H 8.728 8.728 8.155 0.573 RESID 127 (R): N 117.076 117.076 119.600 -2.524 RESID 127 (R): HA 3.929 3.929 3.928 0.001 RESID 127 (R): C 177.984 177.984 178.455 -0.471 RESID 127 (R): CA 60.685 60.685 60.068 0.617 RESID 127 (R): CB 28.079 28.079 30.059 -1.980 RESID 127 (R): H 8.213 8.213 8.180 0.033 RESID 128 (E): N 118.617 118.617 119.142 -0.525 RESID 128 (E): HA 4.147 4.147 4.218 -0.071 RESID 128 (E): C 181.150 181.150 179.284 1.866 RESID 128 (E): CA 59.508 59.508 58.611 0.897 RESID 128 (E): H 8.478 8.478 8.146 0.332 RESID 129 (F): N 119.267 119.267 120.240 -0.973 RESID 129 (F): HA 4.104 4.104 4.361 -0.257 RESID 129 (F): C 177.170 177.170 177.539 -0.369 RESID 129 (F): CA 63.694 63.694 61.448 2.246 RESID 129 (F): H 8.570 8.570 8.365 0.205 RESID 130 (F): N 118.739 118.739 120.439 -1.700 RESID 130 (F): HA 3.884 3.884 4.027 -0.143 RESID 130 (F): C 175.860 175.860 177.155 -1.295 RESID 130 (F): CA 62.819 62.819 62.117 0.702 RESID 130 (F): H 8.740 8.740 8.687 0.053 RESID 131 (N): N 116.028 116.028 117.953 -1.925 RESID 131 (N): HA 4.373 4.373 4.420 -0.047 RESID 131 (N): C 178.228 178.228 177.620 0.608 RESID 131 (N): CA 55.150 55.150 56.145 -0.995 RESID 131 (N): H 8.864 8.864 8.524 0.340 RESID 132 (A): N 120.922 120.922 123.317 -2.395 RESID 132 (A): HA 4.020 4.020 4.039 -0.019 RESID 132 (A): C 178.515 178.515 179.746 -1.231 RESID 132 (A): CA 54.924 54.924 55.205 -0.281 RESID 132 (A): CB 18.441 18.441 18.747 -0.306 RESID 132 (A): H 7.745 7.745 7.794 -0.049 RESID 133 (I): N 118.200 118.200 119.486 -1.286 RESID 133 (I): HA 3.235 3.235 3.990 -0.755 RESID 133 (I): C 180.606 180.606 178.336 2.270 RESID 133 (I): CA 65.215 65.215 64.188 1.027 RESID 133 (I): CB 38.291 38.291 37.732 0.559 RESID 133 (I): H 7.999 7.999 7.925 0.074 RESID 134 (I): N 122.564 122.564 120.103 2.461 RESID 134 (I): HA 3.788 3.788 3.623 0.165 RESID 134 (I): C 177.215 177.215 176.795 0.420 RESID 134 (I): CA 63.584 63.584 63.745 -0.161 RESID 134 (I): CB 35.636 35.636 37.725 -2.090 RESID 134 (I): H 8.670 8.670 7.888 0.782 RESID 135 (A): N 119.989 119.989 120.408 -0.419 RESID 135 (A): HA 4.357 4.357 4.278 0.079 RESID 135 (A): C 177.786 177.786 177.684 0.102 RESID 135 (A): CA 51.521 51.521 52.527 -1.006 RESID 135 (A): CB 18.839 18.839 20.244 -1.405 RESID 135 (A): H 6.898 6.898 7.885 -0.987 RESID 136 (G): N 107.682 107.682 105.797 1.885 RESID 136 (G): C 176.324 176.324 174.447 1.877 RESID 136 (G): CA 45.469 45.469 44.911 0.558 RESID 136 (G): H 7.913 7.913 7.904 0.009 RESID 137 (K): N 117.213 117.213 120.238 -3.025 RESID 137 (K): HA 4.004 4.004 4.385 -0.381 RESID 137 (K): C 176.616 176.616 177.853 -1.237 RESID 137 (K): CA 57.499 57.499 57.499 0.000 RESID 137 (K): CB 30.927 30.927 32.759 -1.832 RESID 137 (K): H 8.312 8.312 8.264 0.048 RESID 138 (D): N 113.545 113.545 119.076 -5.531 RESID 138 (D): HA 3.061 3.061 2.412 0.649 RESID 138 (D): C 174.698 174.698 176.561 -1.863 RESID 138 (D): CA 53.694 53.694 56.089 -2.394 RESID 138 (D): CB 36.008 36.008 39.406 -3.398 RESID 138 (D): H 8.465 8.465 7.643 0.822 RESID 139 (V): N 115.191 115.191 111.833 3.358 RESID 139 (V): HA 3.886 3.886 3.992 -0.106 RESID 139 (V): C 175.889 175.889 176.148 -0.259 RESID 139 (V): CA 62.793 62.793 62.837 -0.044 RESID 139 (V): CB 30.662 30.662 31.924 -1.262 RESID 139 (V): H 6.610 6.610 7.175 -0.565 RESID 140 (D): N 123.363 123.363 121.524 1.839 RESID 140 (D): C 175.234 175.234 175.130 0.104 RESID 140 (D): CA 50.221 50.221 50.923 -0.702 RESID 140 (D): CB 42.254 42.254 43.193 -0.939 RESID 140 (D): H 7.553 7.553 7.583 -0.030 RESID 141 (P): HA 4.682 4.682 4.484 0.198 RESID 141 (P): C 178.678 178.678 177.887 0.791 RESID 141 (P): CA 64.532 64.532 64.882 -0.350 RESID 141 (P): CB 31.331 31.331 32.179 -0.848 RESID 142 (S): N 114.421 114.421 113.781 0.640 RESID 142 (S): HA 4.565 4.565 4.329 0.236 RESID 142 (S): C 176.524 176.524 176.286 0.238 RESID 142 (S): CA 58.711 58.711 61.292 -2.581 RESID 142 (S): CB 62.783 62.783 62.884 -0.101 RESID 142 (S): H 8.703 8.703 7.996 0.707 RESID 143 (W): N 123.598 123.598 121.765 1.833 RESID 143 (W): HA 4.136 4.136 4.290 -0.154 RESID 143 (W): C 177.113 177.113 177.027 0.086 RESID 143 (W): CA 59.803 59.803 59.718 0.085 RESID 143 (W): CB 26.364 26.364 28.117 -1.753 RESID 143 (W): H 8.374 8.374 8.192 0.182 RESID 144 (K): N 119.293 119.293 119.230 0.063 RESID 144 (K): HA 2.719 2.719 3.199 -0.480 RESID 144 (K): C 177.243 177.243 178.035 -0.792 RESID 144 (K): CA 58.851 58.851 58.669 0.182 RESID 144 (K): CB 29.373 29.373 30.990 -1.617 RESID 144 (K): H 7.196 7.196 6.780 0.416 RESID 145 (K): N 116.440 116.440 120.451 -4.011 RESID 145 (K): HA 3.490 3.490 4.002 -0.512 RESID 145 (K): C 179.149 179.149 178.671 0.478 RESID 145 (K): CA 59.271 59.271 59.002 0.269 RESID 145 (K): CB 30.521 30.521 32.273 -1.752 RESID 145 (K): H 7.389 7.389 7.574 -0.185 RESID 146 (A): N 118.582 118.582 122.231 -3.649 RESID 146 (A): HA 3.932 3.932 4.058 -0.126 RESID 146 (A): C 179.968 179.968 179.746 0.222 RESID 146 (A): CA 54.241 54.241 55.037 -0.796 RESID 146 (A): CB 17.689 17.689 18.142 -0.453 RESID 146 (A): H 7.112 7.112 7.835 -0.723 RESID 147 (I): N 118.537 118.537 118.951 -0.414 RESID 147 (I): HA 3.642 3.642 3.517 0.125 RESID 147 (I): C 178.919 178.919 178.065 0.854 RESID 147 (I): CA 64.418 64.418 63.431 0.987 RESID 147 (I): CB 36.519 36.519 35.891 0.628 RESID 147 (I): H 6.734 6.734 7.733 -0.999 RESID 148 (Y): N 121.033 121.033 118.390 2.643 RESID 148 (Y): HA 4.489 4.489 4.062 0.427 RESID 148 (Y): C 178.348 178.348 178.188 0.160 RESID 148 (Y): CA 57.389 57.389 59.632 -2.243 RESID 148 (Y): CB 35.280 35.280 36.787 -1.507 RESID 148 (Y): H 8.126 8.126 7.979 0.147 RESID 149 (K): N 114.484 114.484 119.987 -5.503 RESID 149 (K): C 178.051 178.051 178.780 -0.729 RESID 149 (K): CA 59.036 59.036 59.644 -0.608 RESID 149 (K): CB 31.575 31.575 32.499 -0.924 RESID 149 (K): H 7.364 7.364 7.834 -0.470 RESID 150 (V): N 117.812 117.812 115.615 2.197 RESID 150 (V): HA 3.770 3.770 3.744 0.026 RESID 150 (V): C 178.786 178.786 177.462 1.324 RESID 150 (V): CA 65.070 65.070 65.569 -0.499 RESID 150 (V): CB 29.515 29.515 31.760 -2.245 RESID 150 (V): H 7.254 7.254 7.944 -0.690 RESID 151 (I): N 117.884 117.884 114.399 3.485 RESID 151 (I): C 180.539 180.539 177.800 2.739 RESID 151 (I): CA 61.490 61.490 63.101 -1.611 RESID 151 (I): CB 33.994 33.994 38.430 -4.436 RESID 151 (I): H 8.154 8.154 7.924 0.230 RESID 152 (C): N 118.649 118.649 121.795 -3.146 RESID 152 (C): HA 4.153 4.153 4.091 0.062 RESID 152 (C): C 174.888 174.888 176.473 -1.585 RESID 152 (C): CA 61.052 61.052 61.534 -0.482 RESID 152 (C): CB 36.364 36.364 26.976 9.388 RESID 152 (C): H 8.711 8.711 8.207 0.504 RESID 153 (K): N 118.498 118.498 120.134 -1.636 RESID 153 (K): C 177.389 177.389 178.218 -0.829 RESID 153 (K): CA 56.243 56.243 58.522 -2.279 RESID 153 (K): CB 31.343 31.343 31.701 -0.358 RESID 153 (K): H 6.782 6.782 7.898 -1.116 RESID 154 (L): N 117.318 117.318 118.116 -0.798 RESID 154 (L): HA 4.576 4.576 4.169 0.407 RESID 154 (L): C 177.161 177.161 177.241 -0.080 RESID 154 (L): CA 53.782 53.782 56.251 -2.469 RESID 154 (L): CB 40.881 40.881 42.071 -1.190 RESID 154 (L): H 7.616 7.616 7.409 0.207 RESID 155 (D): N 121.564 121.564 117.934 3.630 RESID 155 (D): C 177.094 177.094 175.808 1.286 RESID 155 (D): CA 55.732 55.732 53.601 2.131 RESID 155 (D): CB 40.139 40.139 42.072 -1.933 RESID 155 (D): H 7.582 7.582 7.527 0.055 RESID 156 (S): N 117.352 117.352 118.069 -0.717 RESID 156 (S): HA 4.818 4.818 4.337 0.481 RESID 156 (S): C 173.409 173.409 175.121 -1.712 RESID 156 (S): CA 57.073 57.073 60.194 -3.121 RESID 156 (S): CB 65.150 65.150 63.790 1.360 RESID 156 (S): H 8.846 8.846 8.772 0.074 RESID 157 (E): N 120.688 120.688 118.800 1.888 RESID 157 (E): HA 4.038 4.038 4.867 -0.829 RESID 157 (E): C 176.332 176.332 174.572 1.760 RESID 157 (E): CA 56.464 56.464 55.465 0.999 RESID 157 (E): CB 29.206 29.206 32.489 -3.283 RESID 157 (E): H 8.356 8.356 8.137 0.219 RESID 158 (V): N 126.906 126.906 117.205 9.701 RESID 158 (V): HA 3.449 3.449 4.555 -1.106 RESID 158 (V): C 176.382 176.382 173.919 2.463 RESID 158 (V): CA 59.584 59.584 58.095 1.489 RESID 158 (V): CB 31.160 31.160 32.331 -1.171 RESID 158 (V): H 8.561 8.561 7.911 0.650 RESID 159 (P): HA 4.403 4.403 4.591 -0.188 RESID 159 (P): C 176.757 176.757 176.047 0.710 RESID 159 (P): CA 63.845 63.845 63.609 0.236 RESID 159 (P): CB 32.106 32.106 32.617 -0.511 RESID 160 (E): N 122.904 122.904 122.193 0.711 RESID 160 (E): HA 4.008 4.008 4.074 -0.066 RESID 160 (E): C 179.132 179.132 175.842 3.290 RESID 160 (E): CA 59.407 59.407 57.516 1.891 RESID 160 (E): CB 28.991 28.991 30.410 -1.419 RESID 160 (E): H 8.650 8.650 8.540 0.110 RESID 161 (I): N 119.782 119.782 118.488 1.294 RESID 161 (I): HA 4.146 4.146 3.968 0.178 RESID 161 (I): C 176.176 176.176 175.211 0.965 RESID 161 (I): CA 62.034 62.034 60.046 1.988 RESID 161 (I): CB 37.113 37.113 39.659 -2.546 RESID 161 (I): H 8.448 8.448 7.705 0.743 RESID 162 (F): N 117.594 117.594 125.452 -7.858 RESID 162 (F): C 176.115 176.115 177.803 -1.688 RESID 162 (F): CA 61.009 61.009 59.182 1.827 RESID 162 (F): CB 38.394 38.394 39.036 -0.642 RESID 162 (F): H 8.145 8.145 8.361 -0.216 RESID 163 (K): N 116.083 116.083 119.769 -3.686 RESID 163 (K): C 178.196 178.196 176.548 1.648 RESID 163 (K): CA 58.136 58.136 58.510 -0.374 RESID 163 (K): CB 31.694 31.694 32.843 -1.149 RESID 163 (K): H 8.232 8.232 8.068 0.164 RESID 164 (S): N 113.680 113.680 108.919 4.761 RESID 164 (S): CA 55.205 55.205 56.603 -1.398 RESID 164 (S): CB 63.265 63.265 64.673 -1.408 RESID 164 (S): H 7.708 7.708 7.595 0.113 RESID 165 (P): HA 4.580 4.580 4.717 -0.137 RESID 165 (P): C 177.541 177.541 175.957 1.584 RESID 165 (P): CA 63.950 63.950 63.809 0.141 RESID 165 (P): CB 30.686 30.686 31.878 -1.192 RESID 166 (N): N 116.304 116.304 117.105 -0.801 RESID 166 (N): HA 5.029 5.029 4.770 0.259 RESID 166 (N): C 175.811 175.811 176.671 -0.860 RESID 166 (N): CA 51.962 51.962 53.961 -1.999 RESID 166 (N): CB 37.915 37.915 39.090 -1.175 RESID 166 (N): H 8.216 8.216 8.027 0.189 RESID 167 (C): N 116.078 116.078 118.695 -2.617 RESID 167 (C): HA 4.011 4.011 4.332 -0.321 RESID 167 (C): C 175.057 175.057 177.033 -1.976 RESID 167 (C): CA 59.816 59.816 61.883 -2.067 RESID 167 (C): CB 27.446 27.446 27.317 0.129 RESID 167 (C): H 7.246 7.246 7.439 -0.193 RESID 168 (L): N 120.082 120.082 119.839 0.243 RESID 168 (L): HA 3.880 3.880 4.114 -0.234 RESID 168 (L): C 178.541 178.541 178.212 0.329 RESID 168 (L): CA 57.734 57.734 57.170 0.563 RESID 168 (L): CB 38.825 38.825 40.534 -1.709 RESID 168 (L): H 8.451 8.451 7.417 1.034 RESID 169 (Q): N 116.700 116.700 118.887 -2.187 RESID 169 (Q): HA 4.064 4.064 3.963 0.101 RESID 169 (Q): C 177.378 177.378 177.310 0.068 RESID 169 (Q): CA 57.675 57.675 58.539 -0.864 RESID 169 (Q): CB 27.710 27.710 28.248 -0.538 RESID 169 (Q): H 7.665 7.665 8.192 -0.527 RESID 170 (E): N 116.701 116.701 117.573 -0.872 RESID 170 (E): HA 4.214 4.214 4.216 -0.002 RESID 170 (E): C 177.730 177.730 177.825 -0.095 RESID 170 (E): CA 56.899 56.899 57.802 -0.903 RESID 170 (E): H 7.405 7.405 7.777 -0.372 RESID 171 (L): N 118.021 118.021 113.497 4.524 RESID 171 (L): HA 4.209 4.209 4.699 -0.490 RESID 171 (L): C 177.005 177.005 177.054 -0.049 RESID 171 (L): CA 55.870 55.870 53.857 2.013 RESID 171 (L): CB 43.680 43.680 42.401 1.279 RESID 171 (L): H 7.823 7.823 7.404 0.419 RESID 172 (L): N 117.580 117.580 122.373 -4.793 RESID 172 (L): HA 4.571 4.571 4.370 0.201 RESID 172 (L): C 176.411 176.411 175.872 0.539 RESID 172 (L): CA 53.972 53.972 54.887 -0.915 RESID 172 (L): CB 40.483 40.483 41.757 -1.274 RESID 172 (L): H 7.306 7.306 7.376 -0.070 RESID 173 (H): N 123.310 123.310 126.576 -3.266 RESID 173 (H): C 179.022 179.022 174.802 4.220 RESID 173 (H): CA 56.693 56.693 55.513 1.180 RESID 173 (H): CB 29.371 29.371 31.270 -1.899 RESID 173 (H): H 8.028 8.028 8.653 -0.625 N HA C CA CB H RESID 13 (M): -0.977 ----- 0.716 -0.851 2.061 -0.184 RESID 14 (Q): -0.616 -0.162 0.242 -0.109 -2.562 0.591 RESID 15 (E): 0.357 ----- -1.037 -0.444 -0.371 -0.252 RESID 16 (G): 0.087 ----- -1.092 -0.713 ----- -0.109 RESID 17 (L): 1.649 ----- 0.661 -2.160 2.177 0.076 RESID 18 (S): 14.678 ----- ----- -2.523 2.001 3.188 RESID 19 (P): ----- ----- -2.143 ----- ----- ----- RESID 20 (N): 5.884 ----- ----- ----- ----- -0.376 RESID 25 (A): ----- ----- ----- ----- -0.012 ----- RESID 26 (K): 0.289 ----- ----- -1.653 ----- -0.565 RESID 31 (Y): ----- -0.609 -2.456 2.771 ----- ----- RESID 32 (T): -6.954 0.073 -3.690 -6.151 0.134 0.591 RESID 33 (R): -1.425 ----- 0.487 1.141 -1.472 0.451 RESID 34 (Y): 5.043 ----- ----- -2.725 ----- 0.406 RESID 35 (P): ----- ----- -0.586 ----- ----- ----- RESID 36 (S): -1.352 ----- 2.858 2.510 ----- -0.443 RESID 37 (S): 1.263 ----- 1.050 0.049 5.622 0.033 RESID 38 (N): -4.349 -0.007 0.723 0.143 -1.064 0.793 RESID 39 (M): 0.657 0.625 1.582 1.211 -0.014 0.225 RESID 40 (L): -1.092 0.020 0.151 -0.406 -1.358 0.186 RESID 41 (K): -0.105 -0.691 0.264 1.038 -0.889 -0.218 RESID 42 (T): -2.548 0.205 -0.809 -1.014 -0.233 -0.284 RESID 43 (Y): 0.023 -0.254 -2.810 2.365 -0.368 0.289 RESID 44 (F): 4.841 0.062 -0.234 1.441 -0.919 -0.199 RESID 45 (S): -3.362 -0.012 -1.199 0.193 -0.459 -0.162 RESID 46 (D): -1.934 0.039 -1.284 -1.974 -2.522 1.446 RESID 47 (V): 0.856 0.540 -0.544 -2.239 0.581 0.454 RESID 48 (K): -2.524 0.234 -0.274 0.188 0.426 -0.335 RESID 49 (F): 2.241 -0.399 -0.665 2.384 1.022 0.872 RESID 50 (N): -7.594 ----- 0.185 0.386 ----- -0.907 RESID 51 (R): -0.939 ----- ----- -0.364 ----- -1.224 RESID 52 (C): 0.911 -0.006 1.182 -1.084 ----- -0.122 RESID 53 (I): 3.205 -0.404 -0.156 0.701 0.080 0.507 RESID 54 (T): ----- ----- -0.941 0.281 ----- ----- RESID 55 (S): -3.275 ----- ----- ----- ----- -0.241 RESID 56 (Q): ----- ----- 1.929 ----- ----- ----- RESID 57 (L): -3.496 1.240 -0.207 -2.198 -5.019 0.484 RESID 58 (I): 4.049 0.772 -0.757 -2.805 -6.892 -0.096 RESID 59 (K): -0.849 ----- -1.188 -2.026 6.888 -0.639 RESID 60 (W): -1.451 -0.776 -1.186 0.123 3.232 -0.619 RESID 61 (F): 0.874 -0.269 ----- -1.947 ----- -0.934 RESID 62 (S): 5.133 ----- 1.245 -5.943 ----- 0.573 RESID 63 (N): -5.120 ----- -0.630 4.365 ----- -0.321 RESID 64 (F): -9.401 ----- ----- -5.450 ----- -1.551 RESID 65 (R): -2.448 ----- ----- 0.250 ----- -0.240 RESID 66 (E): 1.389 0.537 -4.241 0.056 ----- -0.573 RESID 67 (F): -10.056 ----- -1.073 0.181 ----- -1.241 RESID 68 (Y): -2.156 ----- -0.576 0.267 ----- -1.338 RESID 69 (Y): -4.045 -0.036 2.935 -0.226 ----- 0.852 RESID 70 (I): 6.594 0.409 1.457 1.701 0.179 0.183 RESID 71 (Q): -0.371 0.550 0.218 -0.050 ----- 0.212 RESID 72 (M): -0.459 0.063 -1.087 0.298 ----- 0.168 RESID 73 (E): -1.539 0.355 -1.080 1.103 ----- -0.049 RESID 74 (K): -0.780 0.011 0.827 0.341 ----- 0.498 RESID 75 (Y): -1.079 -0.078 0.660 3.639 ----- 0.678 RESID 76 (A): 3.296 0.132 -0.471 0.957 0.161 0.346 RESID 77 (R): -2.503 0.038 1.098 1.431 ----- 0.203 RESID 78 (Q): 0.018 -0.253 -0.818 0.221 -0.951 -0.142 RESID 79 (A): -2.635 0.210 0.323 -0.424 -1.566 -0.238 RESID 80 (I): -0.087 0.360 3.122 1.175 0.740 -0.279 RESID 81 (N): 3.152 -0.016 -0.453 0.035 -1.247 0.219 RESID 82 (D): 0.890 0.087 -0.255 0.145 -1.457 0.376 RESID 83 (G): -0.441 ----- -0.977 -0.258 ----- -0.050 RESID 84 (V): 3.540 0.150 -1.148 -0.861 -1.454 0.282 RESID 85 (T): 4.083 0.346 1.040 -1.997 1.578 0.723 RESID 86 (S): 1.403 0.466 -0.655 -1.028 -0.715 -0.144 RESID 87 (T): -0.144 0.174 0.135 -0.086 -0.709 0.095 RESID 88 (E): -0.761 -0.197 -0.046 -0.363 -0.752 -0.352 RESID 89 (E): -2.226 -0.115 -1.075 -0.999 -1.567 -0.314 RESID 90 (L): 4.861 -0.647 -2.054 -0.055 -2.561 -0.062 RESID 91 (S): 2.739 0.614 -0.214 -3.433 3.787 0.016 RESID 92 (I): 0.848 0.124 -2.251 1.160 -3.658 0.998 RESID 93 (T): 0.150 0.135 0.243 -4.505 1.818 -1.384 RESID 94 (R): -4.478 -0.893 -0.236 0.847 -0.261 0.090 RESID 95 (D): -3.068 1.533 -0.568 -3.290 1.514 -0.478 RESID 96 (C): -4.444 ----- -2.419 -4.317 2.841 -0.893 RESID 97 (E): 2.282 ----- -0.339 0.458 -0.193 0.568 RESID 98 (L): 0.783 -0.460 -1.071 -0.588 -1.988 0.633 RESID 99 (Y): 1.526 ----- -1.426 3.296 1.565 -0.332 RESID 100 (R): -2.257 ----- 0.025 1.057 -0.569 -0.101 RESID 101 (A): -1.214 -0.092 1.118 -0.176 -0.736 0.208 RESID 102 (L): -3.150 -0.070 -1.196 -0.858 0.028 -0.510 RESID 103 (N): 0.294 ----- -0.677 0.759 -0.375 0.811 RESID 104 (M): -5.260 ----- ----- -0.350 -0.255 0.104 RESID 105 (H): -0.737 -0.812 -0.371 -0.030 ----- -1.196 RESID 106 (Y): -3.309 ----- -1.922 -0.792 -0.851 -1.290 RESID 107 (N): 1.051 -0.596 1.657 -2.755 0.750 -0.026 RESID 108 (K): -0.483 -0.481 2.667 4.198 -2.950 -0.039 RESID 109 (A): -11.741 -0.231 0.977 1.038 -0.224 -0.204 RESID 110 (N): -7.509 0.346 -1.204 -0.725 -1.324 0.084 RESID 111 (D): -9.116 -0.022 -1.511 -2.001 -2.229 0.092 RESID 112 (F): 2.373 0.383 -1.988 -1.767 ----- 0.023 RESID 113 (E): 3.988 -0.210 -2.453 -1.062 ----- -0.841 RESID 114 (V): 17.505 -0.568 ----- -0.740 1.786 0.475 RESID 115 (P): ----- -0.008 -0.710 -0.556 -1.662 ----- RESID 116 (E): 3.170 ----- -0.020 -1.337 -1.061 -0.249 RESID 117 (R): -2.013 ----- -1.223 -1.741 -1.567 0.355 RESID 118 (F): -4.023 -0.229 -0.055 0.375 -1.751 -0.253 RESID 119 (L): 0.093 -0.173 -0.434 2.785 -0.913 -0.640 RESID 120 (E): -2.794 ----- 0.822 -0.506 -0.766 -0.727 RESID 121 (V): 0.216 -0.056 1.561 0.334 -0.597 0.320 RESID 122 (A): 5.218 0.299 -1.341 -0.407 -1.771 0.828 RESID 123 (Q): 2.290 ----- -0.620 2.224 ----- 0.366 RESID 124 (I): -0.993 -0.066 0.503 0.732 ----- -0.072 RESID 125 (T): -0.677 ----- -1.227 1.163 ----- 0.146 RESID 126 (L): 2.474 -0.342 0.255 0.996 -0.426 0.573 RESID 127 (R): -2.524 0.001 -0.471 0.617 -1.980 0.033 RESID 128 (E): -0.525 -0.071 1.866 0.897 ----- 0.332 RESID 129 (F): -0.973 -0.257 -0.369 2.246 ----- 0.205 RESID 130 (F): -1.700 -0.143 -1.295 0.702 ----- 0.053 RESID 131 (N): -1.925 -0.047 0.608 -0.995 ----- 0.340 RESID 132 (A): -2.395 -0.019 -1.231 -0.281 -0.306 -0.049 RESID 133 (I): -1.286 -0.755 2.270 1.027 0.559 0.074 RESID 134 (I): 2.461 0.165 0.420 -0.161 -2.090 0.782 RESID 135 (A): -0.419 0.079 0.102 -1.006 -1.405 -0.987 RESID 136 (G): 1.885 ----- 1.877 0.558 ----- 0.009 RESID 137 (K): -3.025 -0.381 -1.237 0.000 -1.832 0.048 RESID 138 (D): -5.531 0.649 -1.863 -2.394 -3.398 0.822 RESID 139 (V): 3.358 -0.106 -0.259 -0.044 -1.262 -0.565 RESID 140 (D): 1.839 ----- 0.104 -0.702 -0.939 -0.030 RESID 141 (P): ----- 0.198 0.791 -0.350 -0.848 ----- RESID 142 (S): 0.640 0.236 0.238 -2.581 -0.101 0.707 RESID 143 (W): 1.833 -0.154 0.086 0.085 -1.753 0.182 RESID 144 (K): 0.063 -0.480 -0.792 0.182 -1.617 0.416 RESID 145 (K): -4.011 -0.512 0.478 0.269 -1.752 -0.185 RESID 146 (A): -3.649 -0.126 0.222 -0.796 -0.453 -0.723 RESID 147 (I): -0.414 0.125 0.854 0.987 0.628 -0.999 RESID 148 (Y): 2.643 0.427 0.160 -2.243 -1.507 0.147 RESID 149 (K): -5.503 ----- -0.729 -0.608 -0.924 -0.470 RESID 150 (V): 2.197 0.026 1.324 -0.499 -2.245 -0.690 RESID 151 (I): 3.485 ----- 2.739 -1.611 -4.436 0.230 RESID 152 (C): -3.146 0.062 -1.585 -0.482 9.388 0.504 RESID 153 (K): -1.636 ----- -0.829 -2.279 -0.358 -1.116 RESID 154 (L): -0.798 0.407 -0.080 -2.469 -1.190 0.207 RESID 155 (D): 3.630 ----- 1.286 2.131 -1.933 0.055 RESID 156 (S): -0.717 0.481 -1.712 -3.121 1.360 0.074 RESID 157 (E): 1.888 -0.829 1.760 0.999 -3.283 0.219 RESID 158 (V): 9.701 -1.106 2.463 1.489 -1.171 0.650 RESID 159 (P): ----- -0.188 0.710 0.236 -0.511 ----- RESID 160 (E): 0.711 -0.066 3.290 1.891 -1.419 0.110 RESID 161 (I): 1.294 0.178 0.965 1.988 -2.546 0.743 RESID 162 (F): -7.858 ----- -1.688 1.827 -0.642 -0.216 RESID 163 (K): -3.686 ----- 1.648 -0.374 -1.149 0.164 RESID 164 (S): 4.761 ----- ----- -1.398 -1.408 0.113 RESID 165 (P): ----- -0.137 1.584 0.141 -1.192 ----- RESID 166 (N): -0.801 0.259 -0.860 -1.999 -1.175 0.189 RESID 167 (C): -2.617 -0.321 -1.976 -2.067 0.129 -0.193 RESID 168 (L): 0.243 -0.234 0.329 0.563 -1.709 1.034 RESID 169 (Q): -2.187 0.101 0.068 -0.864 -0.538 -0.527 RESID 170 (E): -0.872 -0.002 -0.095 -0.903 ----- -0.372 RESID 171 (L): 4.524 -0.490 -0.049 2.013 1.279 0.419 RESID 172 (L): -4.793 0.201 0.539 -0.915 -1.274 -0.070 RESID 173 (H): -3.266 ----- 4.220 1.180 -1.899 -0.625 DATA CS_STAT_INFO N RMS: 3.927 ppm Count: 144 Average Difference: 0.318 +/- 3.928 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 104 Average Difference: 0.019 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.380 ppm Count: 141 Average Difference: 0.104 +/- 1.381 ppm DATA CS_STAT_INFO CA RMS: 1.772 ppm Count: 148 Average Difference: 0.253 +/- 1.760 ppm DATA CS_STAT_INFO CB RMS: 2.120 ppm Count: 112 Average Difference: 0.557 +/- 2.055 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 144 Average Difference: -0.000 +/- 0.610 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 128.242 -3.075 RESID 12 (A): C 177.566 177.566 177.234 0.332 RESID 12 (A): CA 52.067 52.067 52.193 -0.126 RESID 12 (A): CB 18.456 18.456 19.379 -0.923 RESID 12 (A): H 8.311 8.311 8.121 0.190 RESID 13 (M): N 119.278 119.278 116.496 2.782 RESID 13 (M): C 176.325 176.325 174.671 1.654 RESID 13 (M): CA 54.992 54.992 55.798 -0.806 RESID 13 (M): CB 32.308 32.308 30.930 1.378 RESID 13 (M): H 8.269 8.269 8.164 0.105 RESID 14 (Q): N 120.869 120.869 117.063 3.806 RESID 14 (Q): HA 4.399 4.399 4.696 -0.297 RESID 14 (Q): C 175.644 175.644 174.353 1.291 RESID 14 (Q): CA 55.139 55.139 55.021 0.118 RESID 14 (Q): CB 29.051 29.051 30.958 -1.907 RESID 14 (Q): H 8.501 8.501 7.979 0.522 RESID 15 (E): N 122.042 122.042 123.822 -1.780 RESID 15 (E): C 176.242 176.242 176.860 -0.618 RESID 15 (E): CA 56.064 56.064 56.455 -0.391 RESID 15 (E): CB 29.302 29.302 30.491 -1.189 RESID 15 (E): H 8.547 8.547 8.450 0.097 RESID 16 (G): N 108.821 108.821 108.446 0.375 RESID 16 (G): C 172.949 172.949 174.130 -1.181 RESID 16 (G): CA 44.227 44.227 45.822 -1.595 RESID 16 (G): H 8.100 8.100 8.130 -0.030 RESID 17 (L): N 120.315 120.315 123.109 -2.794 RESID 17 (L): C 177.334 177.334 176.498 0.836 RESID 17 (L): CA 53.544 53.544 54.108 -0.564 RESID 17 (L): CB 42.140 42.140 42.414 -0.274 RESID 17 (L): H 8.222 8.222 7.566 0.656 RESID 18 (S): N 126.547 126.547 117.924 8.623 RESID 18 (S): CA 56.851 56.851 56.653 0.198 RESID 18 (S): CB 64.636 64.636 63.237 1.399 RESID 18 (S): H 11.627 11.627 8.437 3.190 RESID 19 (P): C 175.118 175.118 178.249 -3.131 RESID 20 (N): N 121.372 121.372 116.006 5.366 RESID 20 (N): H 8.172 8.172 8.898 -0.726 RESID 25 (A): CB 18.020 18.020 18.537 -0.517 RESID 26 (K): N 118.490 118.490 119.078 -0.588 RESID 26 (K): CA 56.146 56.146 59.298 -3.152 RESID 26 (K): H 6.794 6.794 7.913 -1.119 RESID 31 (Y): HA 4.398 4.398 4.338 0.060 RESID 31 (Y): C 173.714 173.714 175.106 -1.392 RESID 31 (Y): CA 59.757 59.757 57.959 1.798 RESID 32 (T): N 111.928 111.928 118.373 -6.445 RESID 32 (T): HA 4.209 4.209 3.128 1.081 RESID 32 (T): C 171.061 171.061 172.857 -1.796 RESID 32 (T): CA 56.905 56.905 63.486 -6.581 RESID 32 (T): CB 69.707 69.707 68.761 0.946 RESID 32 (T): H 8.237 8.237 7.837 0.400 RESID 33 (R): N 124.856 124.856 125.631 -0.775 RESID 33 (R): C 176.451 176.451 175.477 0.974 RESID 33 (R): CA 55.627 55.627 53.842 1.785 RESID 33 (R): CB 29.861 29.861 30.782 -0.921 RESID 33 (R): H 9.159 9.159 6.934 2.225 RESID 34 (Y): N 117.908 117.908 119.628 -1.720 RESID 34 (Y): CA 55.320 55.320 56.142 -0.822 RESID 34 (Y): H 8.995 8.995 7.609 1.386 RESID 35 (P): C 177.280 177.280 178.038 -0.758 RESID 36 (S): N 116.410 116.410 122.292 -5.882 RESID 36 (S): C 178.938 178.938 176.402 2.536 RESID 36 (S): CA 64.815 64.815 62.778 2.037 RESID 36 (S): H 8.106 8.106 9.022 -0.916 RESID 37 (S): N 117.488 117.488 116.715 0.773 RESID 37 (S): C 177.698 177.698 176.493 1.205 RESID 37 (S): CA 61.357 61.357 61.372 -0.015 RESID 37 (S): CB 68.118 68.118 62.544 5.574 RESID 37 (S): H 8.169 8.169 8.452 -0.283 RESID 38 (N): N 115.638 115.638 121.070 -5.432 RESID 38 (N): HA 4.259 4.259 4.363 -0.104 RESID 38 (N): C 177.868 177.868 177.506 0.362 RESID 38 (N): CA 55.907 55.907 55.606 0.301 RESID 38 (N): CB 37.230 37.230 37.842 -0.612 RESID 38 (N): H 8.284 8.284 7.825 0.459 RESID 39 (M): N 121.352 121.352 120.304 1.048 RESID 39 (M): HA 4.170 4.170 3.818 0.352 RESID 39 (M): C 179.068 179.068 178.029 1.039 RESID 39 (M): CA 58.751 58.751 58.307 0.444 RESID 39 (M): CB 31.850 31.850 32.220 -0.370 RESID 39 (M): H 7.857 7.857 7.987 -0.130 RESID 40 (L): N 118.936 118.936 119.124 -0.188 RESID 40 (L): HA 4.139 4.139 4.088 0.051 RESID 40 (L): C 178.700 178.700 179.169 -0.469 RESID 40 (L): CA 58.455 58.455 58.047 0.409 RESID 40 (L): CB 40.304 40.304 41.676 -1.373 RESID 40 (L): H 8.167 8.167 8.372 -0.205 RESID 41 (K): N 116.791 116.791 118.290 -1.499 RESID 41 (K): HA 3.475 3.475 4.155 -0.680 RESID 41 (K): C 178.793 178.793 178.398 0.395 RESID 41 (K): CA 59.161 59.161 59.182 -0.021 RESID 41 (K): CB 30.992 30.992 32.343 -1.351 RESID 41 (K): H 7.632 7.632 7.886 -0.254 RESID 42 (T): N 112.819 112.819 113.867 -1.048 RESID 42 (T): HA 4.230 4.230 4.148 0.082 RESID 42 (T): C 176.142 176.142 176.230 -0.088 RESID 42 (T): CA 65.107 65.107 65.526 -0.419 RESID 42 (T): CB 68.306 68.306 69.071 -0.765 RESID 42 (T): H 7.469 7.469 7.892 -0.423 RESID 43 (Y): N 118.565 118.565 117.667 0.898 RESID 43 (Y): HA 4.204 4.204 4.446 -0.242 RESID 43 (Y): C 174.240 174.240 176.542 -2.302 RESID 43 (Y): CA 60.886 60.886 57.887 2.999 RESID 43 (Y): CB 38.165 38.165 38.764 -0.599 RESID 43 (Y): H 7.978 7.978 7.504 0.474 RESID 44 (F): N 120.980 120.980 119.208 1.772 RESID 44 (F): HA 4.920 4.920 4.945 -0.025 RESID 44 (F): C 176.436 176.436 176.038 0.398 RESID 44 (F): CA 56.672 56.672 55.792 0.880 RESID 44 (F): CB 36.570 36.570 38.309 -1.739 RESID 44 (F): H 7.955 7.955 7.965 -0.010 RESID 45 (S): N 113.407 113.407 119.138 -5.731 RESID 45 (S): HA 4.373 4.373 4.483 -0.110 RESID 45 (S): C 174.424 174.424 175.080 -0.656 RESID 45 (S): CA 61.037 61.037 59.509 1.528 RESID 45 (S): CB 62.711 62.711 64.106 -1.395 RESID 45 (S): H 7.932 7.932 8.652 -0.720 RESID 46 (D): N 118.099 118.099 121.636 -3.537 RESID 46 (D): HA 4.572 4.572 4.597 -0.025 RESID 46 (D): C 174.866 174.866 175.972 -1.106 RESID 46 (D): CA 53.602 53.602 55.918 -2.316 RESID 46 (D): CB 38.992 38.992 40.874 -1.882 RESID 46 (D): H 9.889 9.889 8.526 1.363 RESID 47 (V): N 121.496 121.496 119.762 1.734 RESID 47 (V): HA 4.058 4.058 3.664 0.394 RESID 47 (V): C 174.676 174.676 174.958 -0.282 RESID 47 (V): CA 61.006 61.006 62.263 -1.257 RESID 47 (V): CB 32.110 32.110 31.459 0.651 RESID 47 (V): H 7.781 7.781 7.585 0.196 RESID 48 (K): N 126.100 126.100 128.817 -2.717 RESID 48 (K): HA 4.402 4.402 4.260 0.142 RESID 48 (K): C 175.564 175.564 175.782 -0.218 RESID 48 (K): CA 54.874 54.874 55.281 -0.406 RESID 48 (K): CB 30.189 30.189 31.225 -1.036 RESID 48 (K): H 8.245 8.245 8.217 0.028 RESID 49 (F): N 125.341 125.341 123.149 2.192 RESID 49 (F): HA 3.813 3.813 4.294 -0.481 RESID 49 (F): C 175.708 175.708 176.264 -0.556 RESID 49 (F): CA 60.861 60.861 58.923 1.938 RESID 49 (F): CB 38.616 38.616 38.717 -0.101 RESID 49 (F): H 8.626 8.626 8.215 0.411 RESID 50 (N): N 115.408 115.408 120.821 -5.413 RESID 50 (N): C 176.072 176.072 175.097 0.975 RESID 50 (N): CA 51.730 51.730 51.838 -0.108 RESID 50 (N): H 7.030 7.030 7.981 -0.951 RESID 51 (R): N 122.706 122.706 121.840 0.866 RESID 51 (R): CA 59.534 59.534 59.604 -0.070 RESID 51 (R): H 7.790 7.790 8.678 -0.888 RESID 52 (C): N 117.340 117.340 117.002 0.338 RESID 52 (C): HA 4.108 4.108 4.107 0.001 RESID 52 (C): C 178.200 178.200 177.152 1.048 RESID 52 (C): CA 61.143 61.143 62.457 -1.314 RESID 52 (C): H 7.681 7.681 8.258 -0.577 RESID 53 (I): N 122.321 122.321 119.959 2.362 RESID 53 (I): HA 3.588 3.588 3.727 -0.139 RESID 53 (I): C 177.492 177.492 177.558 -0.066 RESID 53 (I): CA 64.109 64.109 64.454 -0.345 RESID 53 (I): CB 37.603 37.603 37.853 -0.250 RESID 53 (I): H 8.035 8.035 7.980 0.055 RESID 54 (T): C 175.903 175.903 176.858 -0.955 RESID 54 (T): CA 67.308 67.308 66.955 0.353 RESID 55 (S): N 113.819 113.819 118.090 -4.271 RESID 55 (S): H 7.844 7.844 8.029 -0.185 RESID 56 (Q): C 179.792 179.792 177.418 2.374 RESID 57 (L): N 116.701 116.701 120.864 -4.163 RESID 57 (L): HA 4.519 4.519 2.891 1.628 RESID 57 (L): C 178.775 178.775 178.174 0.601 RESID 57 (L): CA 55.232 55.232 57.379 -2.147 RESID 57 (L): CB 37.131 37.131 41.652 -4.521 RESID 57 (L): H 8.267 8.267 7.527 0.740 RESID 58 (I): N 122.522 122.522 117.386 5.136 RESID 58 (I): HA 4.640 4.640 3.604 1.036 RESID 58 (I): C 177.380 177.380 177.973 -0.593 RESID 58 (I): CA 62.163 62.163 62.895 -0.733 RESID 58 (I): CB 30.657 30.657 36.427 -5.770 RESID 58 (I): H 8.111 8.111 7.981 0.130 RESID 59 (K): N 121.002 121.002 121.839 -0.837 RESID 59 (K): C 177.600 177.600 179.182 -1.582 RESID 59 (K): CA 57.570 57.570 60.066 -2.496 RESID 59 (K): CB 39.101 39.101 32.281 6.820 RESID 59 (K): H 7.432 7.432 7.600 -0.168 RESID 60 (W): N 118.679 118.679 119.575 -0.896 RESID 60 (W): HA 3.739 3.739 4.525 -0.786 RESID 60 (W): C 178.246 178.246 179.493 -1.247 RESID 60 (W): CA 59.818 59.818 59.163 0.655 RESID 60 (W): CB 31.851 31.851 28.674 3.178 RESID 60 (W): H 7.565 7.565 8.029 -0.464 RESID 61 (F): N 118.005 118.005 117.079 0.926 RESID 61 (F): HA 3.882 3.882 4.375 -0.493 RESID 61 (F): CA 60.054 60.054 59.357 0.697 RESID 61 (F): H 7.819 7.819 8.569 -0.750 RESID 62 (S): N 121.144 121.144 116.075 5.069 RESID 62 (S): C 177.840 177.840 176.662 1.178 RESID 62 (S): CA 55.892 55.892 61.910 -6.018 RESID 62 (S): H 8.878 8.878 8.210 0.668 RESID 63 (N): N 115.303 115.303 120.725 -5.422 RESID 63 (N): C 177.222 177.222 177.671 -0.449 RESID 63 (N): CA 60.467 60.467 56.789 3.678 RESID 63 (N): H 8.001 8.001 8.419 -0.418 RESID 64 (F): N 112.571 112.571 121.098 -8.527 RESID 64 (F): CA 56.453 56.453 61.836 -5.383 RESID 64 (F): H 7.082 7.082 8.566 -1.484 RESID 65 (R): N 116.695 116.695 119.401 -2.706 RESID 65 (R): CA 59.590 59.590 59.353 0.237 RESID 65 (R): H 8.091 8.091 8.569 -0.478 RESID 66 (E): N 121.653 121.653 119.911 1.742 RESID 66 (E): HA 4.739 4.739 4.365 0.374 RESID 66 (E): C 174.621 174.621 178.276 -3.655 RESID 66 (E): CA 59.583 59.583 58.337 1.246 RESID 66 (E): H 7.597 7.597 8.460 -0.863 RESID 67 (F): N 111.578 111.578 122.207 -10.629 RESID 67 (F): C 176.164 176.164 177.142 -0.978 RESID 67 (F): CA 61.156 61.156 61.607 -0.451 RESID 67 (F): H 7.067 7.067 8.270 -1.203 RESID 68 (Y): N 119.370 119.370 120.865 -1.495 RESID 68 (Y): C 176.844 176.844 177.463 -0.619 RESID 68 (Y): CA 61.758 61.758 60.842 0.916 RESID 68 (Y): H 7.442 7.442 8.875 -1.433 RESID 69 (Y): N 116.047 116.047 120.335 -4.288 RESID 69 (Y): HA 4.086 4.086 4.052 0.034 RESID 69 (Y): C 180.328 180.328 177.141 3.187 RESID 69 (Y): CA 61.528 61.528 61.871 -0.343 RESID 69 (Y): H 9.127 9.127 8.137 0.990 RESID 70 (I): N 124.738 124.738 118.808 5.930 RESID 70 (I): HA 3.828 3.828 3.367 0.461 RESID 70 (I): C 179.585 179.585 178.005 1.580 RESID 70 (I): CA 65.787 65.787 64.136 1.651 RESID 70 (I): CB 36.435 36.435 37.389 -0.954 RESID 70 (I): H 8.631 8.631 8.153 0.478 RESID 71 (Q): N 117.940 117.940 117.920 0.020 RESID 71 (Q): HA 3.826 3.826 3.302 0.524 RESID 71 (Q): C 178.192 178.192 177.955 0.237 RESID 71 (Q): CA 57.779 57.779 58.161 -0.382 RESID 71 (Q): H 7.738 7.738 7.627 0.111 RESID 72 (M): N 117.353 117.353 117.300 0.053 RESID 72 (M): HA 4.112 4.112 3.997 0.115 RESID 72 (M): C 177.203 177.203 178.274 -1.071 RESID 72 (M): CA 57.272 57.272 58.130 -0.859 RESID 72 (M): H 7.844 7.844 7.853 -0.009 RESID 73 (E): N 117.858 117.858 116.939 0.919 RESID 73 (E): HA 3.572 3.572 3.701 -0.129 RESID 73 (E): C 177.344 177.344 178.482 -1.138 RESID 73 (E): CA 60.324 60.324 58.489 1.835 RESID 73 (E): H 7.503 7.503 7.883 -0.380 RESID 74 (K): N 118.716 118.716 120.531 -1.815 RESID 74 (K): HA 3.867 3.867 3.994 -0.127 RESID 74 (K): C 180.077 180.077 178.988 1.089 RESID 74 (K): CA 59.754 59.754 58.832 0.922 RESID 74 (K): H 7.912 7.912 7.518 0.394 RESID 75 (Y): N 117.309 117.309 119.531 -2.222 RESID 75 (Y): HA 4.085 4.085 4.412 -0.327 RESID 75 (Y): C 178.874 178.874 178.460 0.414 RESID 75 (Y): CA 63.306 63.306 58.427 4.879 RESID 75 (Y): H 8.421 8.421 7.844 0.577 RESID 76 (A): N 125.392 125.392 122.040 3.352 RESID 76 (A): HA 4.221 4.221 4.147 0.074 RESID 76 (A): C 178.850 178.850 179.795 -0.945 RESID 76 (A): CA 56.280 56.280 55.474 0.806 RESID 76 (A): CB 18.687 18.687 18.353 0.334 RESID 76 (A): H 8.553 8.553 8.404 0.149 RESID 77 (R): N 115.067 115.067 118.194 -3.127 RESID 77 (R): HA 3.935 3.935 4.053 -0.118 RESID 77 (R): C 179.341 179.341 178.671 0.670 RESID 77 (R): CA 60.499 60.499 58.655 1.844 RESID 77 (R): H 8.471 8.471 7.973 0.498 RESID 78 (Q): N 120.107 120.107 119.982 0.125 RESID 78 (Q): HA 3.921 3.921 4.140 -0.219 RESID 78 (Q): C 177.289 177.289 178.027 -0.738 RESID 78 (Q): CA 58.619 58.619 59.007 -0.388 RESID 78 (Q): CB 27.752 27.752 28.738 -0.986 RESID 78 (Q): H 8.142 8.142 8.025 0.117 RESID 79 (A): N 120.809 120.809 123.016 -2.207 RESID 79 (A): HA 4.308 4.308 4.125 0.183 RESID 79 (A): C 179.924 179.924 179.787 0.137 RESID 79 (A): CA 54.970 54.970 55.479 -0.509 RESID 79 (A): CB 17.064 17.064 18.727 -1.663 RESID 79 (A): H 7.811 7.811 8.187 -0.376 RESID 80 (I): N 118.524 118.524 118.012 0.512 RESID 80 (I): HA 3.894 3.894 3.722 0.172 RESID 80 (I): C 181.268 181.268 178.130 3.138 RESID 80 (I): CA 64.841 64.841 63.610 1.231 RESID 80 (I): CB 37.125 37.125 36.497 0.628 RESID 80 (I): H 7.837 7.837 8.196 -0.359 RESID 81 (N): N 121.233 121.233 118.540 2.693 RESID 81 (N): HA 4.398 4.398 4.475 -0.077 RESID 81 (N): C 176.546 176.546 177.063 -0.517 RESID 81 (N): CA 55.892 55.892 55.670 0.222 RESID 81 (N): CB 37.603 37.603 38.730 -1.127 RESID 81 (N): H 8.262 8.262 8.063 0.199 RESID 82 (D): N 119.240 119.240 117.695 1.545 RESID 82 (D): HA 4.666 4.666 4.617 0.049 RESID 82 (D): C 176.767 176.767 177.179 -0.412 RESID 82 (D): CA 54.771 54.771 54.533 0.238 RESID 82 (D): CB 40.121 40.121 41.652 -1.531 RESID 82 (D): H 8.316 8.316 8.067 0.249 RESID 83 (G): N 106.913 106.913 107.056 -0.143 RESID 83 (G): C 174.601 174.601 174.775 -0.174 RESID 83 (G): CA 45.214 45.214 44.958 0.256 RESID 83 (G): H 7.810 7.810 7.979 -0.169 RESID 84 (V): N 122.981 122.981 120.380 2.601 RESID 84 (V): HA 3.850 3.850 4.157 -0.307 RESID 84 (V): C 177.265 177.265 176.240 1.025 RESID 84 (V): CA 64.270 64.270 62.785 1.485 RESID 84 (V): CB 30.471 30.471 32.170 -1.699 RESID 84 (V): H 8.157 8.157 7.824 0.333 RESID 85 (T): N 115.232 115.232 115.580 -0.348 RESID 85 (T): HA 4.716 4.716 4.653 0.063 RESID 85 (T): C 174.489 174.489 174.566 -0.077 RESID 85 (T): CA 61.618 61.618 62.556 -0.938 RESID 85 (T): CB 70.081 70.081 69.759 0.322 RESID 85 (T): H 8.890 8.890 8.177 0.713 RESID 86 (S): N 117.009 117.009 118.155 -1.146 RESID 86 (S): HA 5.046 5.046 4.550 0.496 RESID 86 (S): C 174.473 174.473 174.976 -0.503 RESID 86 (S): CA 55.922 55.922 57.204 -1.282 RESID 86 (S): CB 64.385 64.385 64.887 -0.502 RESID 86 (S): H 7.704 7.704 7.706 -0.002 RESID 87 (T): N 118.634 118.634 117.806 0.828 RESID 87 (T): HA 4.065 4.065 3.892 0.173 RESID 87 (T): C 176.047 176.047 175.390 0.657 RESID 87 (T): CA 64.983 64.983 64.775 0.208 RESID 87 (T): CB 68.045 68.045 68.528 -0.482 RESID 87 (T): H 8.711 8.711 8.672 0.039 RESID 88 (E): N 117.889 117.889 117.655 0.234 RESID 88 (E): HA 3.881 3.881 4.127 -0.246 RESID 88 (E): C 177.146 177.146 177.355 -0.209 RESID 88 (E): CA 57.814 57.814 57.889 -0.075 RESID 88 (E): CB 28.050 28.050 28.425 -0.375 RESID 88 (E): H 8.152 8.152 8.406 -0.254 RESID 89 (E): N 115.617 115.617 118.645 -3.028 RESID 89 (E): HA 4.149 4.149 4.276 -0.127 RESID 89 (E): C 176.192 176.192 177.370 -1.178 RESID 89 (E): CA 56.133 56.133 57.512 -1.379 RESID 89 (E): CB 29.415 29.415 30.128 -0.713 RESID 89 (E): H 7.311 7.311 7.539 -0.228 RESID 90 (L): N 120.870 120.870 113.195 7.675 RESID 90 (L): HA 4.439 4.439 4.638 -0.199 RESID 90 (L): C 175.267 175.267 176.069 -0.802 RESID 90 (L): CA 53.504 53.504 55.077 -1.573 RESID 90 (L): CB 40.479 40.479 43.679 -3.200 RESID 90 (L): H 7.311 7.311 7.280 0.031 RESID 91 (S): N 118.376 118.376 114.631 3.745 RESID 91 (S): HA 4.747 4.747 4.606 0.141 RESID 91 (S): C 173.332 173.332 172.168 1.164 RESID 91 (S): CA 56.314 56.314 58.516 -2.201 RESID 91 (S): CB 64.615 64.615 64.945 -0.330 RESID 91 (S): H 8.221 8.221 7.868 0.353 RESID 92 (I): N 122.247 122.247 123.318 -1.071 RESID 92 (I): HA 4.537 4.537 4.347 0.190 RESID 92 (I): C 174.059 174.059 174.798 -0.739 RESID 92 (I): CA 59.881 59.881 59.913 -0.032 RESID 92 (I): CB 37.820 37.820 41.287 -3.467 RESID 92 (I): H 8.570 8.570 8.252 0.318 RESID 93 (T): N 116.069 116.069 116.348 -0.279 RESID 93 (T): HA 4.580 4.580 4.615 -0.035 RESID 93 (T): C 175.049 175.049 175.749 -0.700 RESID 93 (T): CA 58.988 58.988 64.109 -5.121 RESID 93 (T): CB 71.362 71.362 69.223 2.139 RESID 93 (T): H 7.224 7.224 8.570 -1.346 RESID 94 (R): N 116.595 116.595 118.353 -1.758 RESID 94 (R): HA 3.077 3.077 3.934 -0.857 RESID 94 (R): C 175.076 175.076 174.294 0.782 RESID 94 (R): CA 57.119 57.119 56.527 0.592 RESID 94 (R): CB 27.838 27.838 28.473 -0.635 RESID 94 (R): H 8.596 8.596 8.911 -0.315 RESID 95 (D): N 113.735 113.735 114.767 -1.032 RESID 95 (D): HA 4.765 4.765 2.278 2.487 RESID 95 (D): C 175.876 175.876 175.391 0.485 RESID 95 (D): CA 53.156 53.156 54.651 -1.495 RESID 95 (D): CB 41.166 41.166 38.810 2.356 RESID 95 (D): H 7.607 7.607 7.468 0.139 RESID 96 (C): N 116.012 116.012 116.492 -0.480 RESID 96 (C): C 174.361 174.361 176.457 -2.096 RESID 96 (C): CA 56.562 56.562 58.085 -1.523 RESID 96 (C): CB 29.416 29.416 29.572 -0.155 RESID 96 (C): H 7.094 7.094 7.364 -0.270 RESID 97 (E): N 123.087 123.087 120.960 2.127 RESID 97 (E): C 178.748 178.748 178.369 0.379 RESID 97 (E): CA 59.912 59.912 59.209 0.703 RESID 97 (E): CB 29.195 29.195 29.062 0.133 RESID 97 (E): H 9.003 9.003 8.824 0.179 RESID 98 (L): N 120.942 120.942 120.870 0.072 RESID 98 (L): HA 3.614 3.614 4.104 -0.490 RESID 98 (L): C 177.796 177.796 178.526 -0.730 RESID 98 (L): CA 58.090 58.090 58.091 -0.001 RESID 98 (L): CB 39.778 39.778 41.767 -1.989 RESID 98 (L): H 8.656 8.656 8.085 0.572 RESID 99 (Y): N 118.313 118.313 117.921 0.392 RESID 99 (Y): C 177.077 177.077 178.403 -1.326 RESID 99 (Y): CA 62.622 62.622 61.408 1.214 RESID 99 (Y): CB 38.742 38.742 37.390 1.352 RESID 99 (Y): H 7.522 7.522 7.842 -0.320 RESID 100 (R): N 118.101 118.101 119.410 -1.309 RESID 100 (R): C 178.616 178.616 178.092 0.524 RESID 100 (R): CA 59.915 59.915 58.762 1.153 RESID 100 (R): CB 29.100 29.100 29.615 -0.515 RESID 100 (R): H 8.243 8.243 8.146 0.097 RESID 101 (A): N 120.972 120.972 121.929 -0.957 RESID 101 (A): HA 4.145 4.145 3.991 0.154 RESID 101 (A): C 181.359 181.359 179.952 1.407 RESID 101 (A): CA 55.057 55.057 54.910 0.147 RESID 101 (A): CB 17.543 17.543 18.303 -0.760 RESID 101 (A): H 8.352 8.352 7.770 0.582 RESID 102 (L): N 115.683 115.683 119.315 -3.632 RESID 102 (L): HA 4.333 4.333 4.165 0.168 RESID 102 (L): C 178.583 178.583 179.483 -0.900 RESID 102 (L): CA 57.634 57.634 58.266 -0.632 RESID 102 (L): CB 41.716 41.716 41.593 0.123 RESID 102 (L): H 7.960 7.960 8.514 -0.554 RESID 103 (N): N 118.957 118.957 117.945 1.012 RESID 103 (N): C 177.470 177.470 177.874 -0.404 RESID 103 (N): CA 56.974 56.974 56.221 0.753 RESID 103 (N): CB 38.140 38.140 39.108 -0.968 RESID 103 (N): H 9.301 9.301 8.304 0.997 RESID 104 (M): N 113.763 113.763 115.399 -1.636 RESID 104 (M): CA 57.362 57.362 56.841 0.521 RESID 104 (M): CB 31.895 31.895 31.785 0.111 RESID 104 (M): H 8.332 8.332 7.951 0.381 RESID 105 (H): N 116.024 116.024 116.649 -0.625 RESID 105 (H): HA 3.764 3.764 4.347 -0.583 RESID 105 (H): C 176.939 176.939 176.767 0.172 RESID 105 (H): CA 59.069 59.069 58.358 0.711 RESID 105 (H): H 7.156 7.156 7.901 -0.745 RESID 106 (Y): N 113.161 113.161 114.735 -1.574 RESID 106 (Y): C 173.767 173.767 175.950 -2.183 RESID 106 (Y): CA 58.488 58.488 59.540 -1.052 RESID 106 (Y): CB 38.225 38.225 39.280 -1.055 RESID 106 (Y): H 7.204 7.204 7.834 -0.630 RESID 107 (N): N 118.875 118.875 116.906 1.969 RESID 107 (N): HA 3.922 3.922 5.049 -1.127 RESID 107 (N): C 175.815 175.815 174.451 1.364 RESID 107 (N): CA 51.233 51.233 52.537 -1.304 RESID 107 (N): CB 38.142 38.142 41.068 -2.926 RESID 107 (N): H 8.127 8.127 8.165 -0.038 RESID 108 (K): N 122.850 122.850 121.705 1.145 RESID 108 (K): HA 3.954 3.954 4.446 -0.492 RESID 108 (K): C 177.586 177.586 176.915 0.671 RESID 108 (K): CA 59.749 59.749 57.709 2.040 RESID 108 (K): CB 31.498 31.498 32.495 -0.997 RESID 108 (K): H 7.772 7.772 8.600 -0.828 RESID 109 (A): N 118.054 118.054 121.758 -3.704 RESID 109 (A): HA 4.137 4.137 4.456 -0.319 RESID 109 (A): C 177.889 177.889 176.772 1.117 RESID 109 (A): CA 52.299 52.299 52.452 -0.153 RESID 109 (A): CB 17.787 17.787 18.173 -0.386 RESID 109 (A): H 8.307 8.307 7.955 0.352 RESID 110 (N): N 115.542 115.542 113.857 1.685 RESID 110 (N): HA 4.480 4.480 4.657 -0.177 RESID 110 (N): C 174.277 174.277 174.848 -0.571 RESID 110 (N): CA 53.504 53.504 54.225 -0.721 RESID 110 (N): CB 37.283 37.283 36.495 0.788 RESID 110 (N): H 8.353 8.353 8.333 0.020 RESID 111 (D): N 114.692 114.692 120.057 -5.365 RESID 111 (D): HA 4.485 4.485 4.422 0.063 RESID 111 (D): C 174.868 174.868 176.025 -1.157 RESID 111 (D): CA 53.227 53.227 56.586 -3.359 RESID 111 (D): CB 39.228 39.228 41.285 -2.057 RESID 111 (D): H 8.297 8.297 8.364 -0.067 RESID 112 (F): N 120.927 120.927 120.513 0.414 RESID 112 (F): HA 4.752 4.752 4.473 0.279 RESID 112 (F): C 174.633 174.633 175.333 -0.700 RESID 112 (F): CA 56.346 56.346 58.169 -1.823 RESID 112 (F): H 7.784 7.784 8.272 -0.488 RESID 113 (E): N 128.111 128.111 124.683 3.428 RESID 113 (E): HA 4.011 4.011 4.378 -0.367 RESID 113 (E): C 173.502 173.502 175.757 -2.255 RESID 113 (E): CA 55.100 55.100 55.523 -0.423 RESID 113 (E): H 7.752 7.752 8.821 -1.069 RESID 114 (V): N 129.326 129.326 115.197 14.129 RESID 114 (V): HA 3.241 3.241 3.516 -0.275 RESID 114 (V): CA 60.838 60.838 61.448 -0.610 RESID 114 (V): CB 32.609 32.609 30.439 2.170 RESID 114 (V): H 8.008 8.008 7.702 0.306 RESID 115 (P): HA 4.429 4.429 4.605 -0.176 RESID 115 (P): C 177.421 177.421 177.982 -0.561 RESID 115 (P): CA 61.882 61.882 62.274 -0.392 RESID 115 (P): CB 30.974 30.974 32.887 -1.913 RESID 116 (E): N 123.936 123.936 120.729 3.207 RESID 116 (E): C 179.034 179.034 179.097 -0.063 RESID 116 (E): CA 58.913 58.913 60.343 -1.430 RESID 116 (E): CB 28.378 28.378 28.884 -0.506 RESID 116 (E): H 8.757 8.757 8.866 -0.109 RESID 117 (R): N 116.943 116.943 119.288 -2.345 RESID 117 (R): C 177.570 177.570 178.547 -0.977 RESID 117 (R): CA 57.033 57.033 58.950 -1.917 RESID 117 (R): CB 28.172 28.172 29.303 -1.131 RESID 117 (R): H 8.733 8.733 8.457 0.276 RESID 118 (F): N 117.528 117.528 116.241 1.287 RESID 118 (F): HA 4.137 4.137 4.188 -0.051 RESID 118 (F): C 176.992 176.992 177.683 -0.691 RESID 118 (F): CA 61.627 61.627 61.244 0.383 RESID 118 (F): CB 37.386 37.386 38.545 -1.159 RESID 118 (F): H 7.606 7.606 7.988 -0.382 RESID 119 (L): N 118.483 118.483 119.138 -0.655 RESID 119 (L): HA 3.684 3.684 4.188 -0.504 RESID 119 (L): C 178.802 178.802 178.715 0.087 RESID 119 (L): CA 59.875 59.875 56.039 3.836 RESID 119 (L): CB 39.453 39.453 40.542 -1.089 RESID 119 (L): H 7.248 7.248 7.604 -0.356 RESID 120 (E): N 117.870 117.870 122.079 -4.209 RESID 120 (E): C 179.932 179.932 178.945 0.987 RESID 120 (E): CA 59.150 59.150 59.910 -0.760 RESID 120 (E): CB 28.878 28.878 29.775 -0.897 RESID 120 (E): H 7.423 7.423 8.219 -0.796 RESID 121 (V): N 120.777 120.777 119.703 1.074 RESID 121 (V): HA 3.545 3.545 3.499 0.046 RESID 121 (V): C 179.302 179.302 177.521 1.781 RESID 121 (V): CA 66.875 66.875 66.833 0.042 RESID 121 (V): CB 30.823 30.823 31.215 -0.392 RESID 121 (V): H 8.313 8.313 7.962 0.351 RESID 122 (A): N 127.029 127.029 121.621 5.408 RESID 122 (A): HA 4.251 4.251 4.103 0.148 RESID 122 (A): C 178.366 178.366 179.711 -1.345 RESID 122 (A): CA 54.748 54.748 55.088 -0.340 RESID 122 (A): CB 16.565 16.565 18.363 -1.798 RESID 122 (A): H 8.896 8.896 7.831 1.065 RESID 123 (Q): N 119.887 119.887 119.511 0.376 RESID 123 (Q): C 177.908 177.908 178.459 -0.551 RESID 123 (Q): CA 60.671 60.671 59.014 1.657 RESID 123 (Q): H 8.349 8.349 7.822 0.527 RESID 124 (I): N 120.632 120.632 118.587 2.045 RESID 124 (I): HA 3.651 3.651 3.758 -0.107 RESID 124 (I): C 178.703 178.703 178.269 0.434 RESID 124 (I): CA 65.945 65.945 65.104 0.841 RESID 124 (I): H 8.204 8.204 8.058 0.146 RESID 125 (T): N 115.084 115.084 115.317 -0.233 RESID 125 (T): C 175.568 175.568 176.233 -0.665 RESID 125 (T): CA 67.872 67.872 66.467 1.405 RESID 125 (T): H 8.399 8.399 8.292 0.107 RESID 126 (L): N 125.011 125.011 122.469 2.542 RESID 126 (L): HA 4.085 4.085 4.409 -0.324 RESID 126 (L): C 178.559 178.559 178.079 0.480 RESID 126 (L): CA 58.843 58.843 58.192 0.651 RESID 126 (L): CB 41.421 41.421 41.893 -0.472 RESID 126 (L): H 8.728 8.728 8.063 0.665 RESID 127 (R): N 117.076 117.076 119.429 -2.353 RESID 127 (R): HA 3.929 3.929 4.025 -0.096 RESID 127 (R): C 177.984 177.984 178.753 -0.769 RESID 127 (R): CA 60.685 60.685 59.816 0.869 RESID 127 (R): CB 28.079 28.079 30.051 -1.972 RESID 127 (R): H 8.213 8.213 8.199 0.014 RESID 128 (E): N 118.617 118.617 119.409 -0.792 RESID 128 (E): HA 4.147 4.147 4.192 -0.045 RESID 128 (E): C 181.150 181.150 179.298 1.852 RESID 128 (E): CA 59.508 59.508 58.824 0.684 RESID 128 (E): H 8.478 8.478 8.168 0.310 RESID 129 (F): N 119.267 119.267 120.876 -1.609 RESID 129 (F): HA 4.104 4.104 4.409 -0.305 RESID 129 (F): C 177.170 177.170 177.626 -0.456 RESID 129 (F): CA 63.694 63.694 60.571 3.123 RESID 129 (F): H 8.570 8.570 8.275 0.295 RESID 130 (F): N 118.739 118.739 119.539 -0.800 RESID 130 (F): HA 3.884 3.884 3.982 -0.098 RESID 130 (F): C 175.860 175.860 177.236 -1.376 RESID 130 (F): CA 62.819 62.819 62.104 0.715 RESID 130 (F): H 8.740 8.740 9.032 -0.292 RESID 131 (N): N 116.028 116.028 117.847 -1.819 RESID 131 (N): HA 4.373 4.373 4.366 0.007 RESID 131 (N): C 178.228 178.228 177.565 0.663 RESID 131 (N): CA 55.150 55.150 56.560 -1.410 RESID 131 (N): H 8.864 8.864 8.357 0.507 RESID 132 (A): N 120.922 120.922 123.314 -2.392 RESID 132 (A): HA 4.020 4.020 4.095 -0.075 RESID 132 (A): C 178.515 178.515 179.784 -1.269 RESID 132 (A): CA 54.924 54.924 55.127 -0.203 RESID 132 (A): CB 18.441 18.441 18.611 -0.170 RESID 132 (A): H 7.745 7.745 7.927 -0.182 RESID 133 (I): N 118.200 118.200 120.188 -1.988 RESID 133 (I): HA 3.235 3.235 3.873 -0.638 RESID 133 (I): C 180.606 180.606 178.181 2.425 RESID 133 (I): CA 65.215 65.215 64.305 0.910 RESID 133 (I): CB 38.291 38.291 37.706 0.585 RESID 133 (I): H 7.999 7.999 8.061 -0.062 RESID 134 (I): N 122.564 122.564 119.961 2.603 RESID 134 (I): HA 3.788 3.788 3.603 0.185 RESID 134 (I): C 177.215 177.215 176.919 0.296 RESID 134 (I): CA 63.584 63.584 63.722 -0.138 RESID 134 (I): CB 35.636 35.636 37.526 -1.890 RESID 134 (I): H 8.670 8.670 7.786 0.884 RESID 135 (A): N 119.989 119.989 119.897 0.092 RESID 135 (A): HA 4.357 4.357 4.274 0.083 RESID 135 (A): C 177.786 177.786 177.591 0.195 RESID 135 (A): CA 51.521 51.521 52.536 -1.015 RESID 135 (A): CB 18.839 18.839 20.127 -1.288 RESID 135 (A): H 6.898 6.898 7.910 -1.012 RESID 136 (G): N 107.682 107.682 105.125 2.557 RESID 136 (G): C 176.324 176.324 175.206 1.118 RESID 136 (G): CA 45.469 45.469 45.343 0.126 RESID 136 (G): H 7.913 7.913 7.805 0.108 RESID 137 (K): N 117.213 117.213 119.101 -1.888 RESID 137 (K): HA 4.004 4.004 4.360 -0.356 RESID 137 (K): C 176.616 176.616 176.279 0.337 RESID 137 (K): CA 57.499 57.499 55.405 2.094 RESID 137 (K): CB 30.927 30.927 32.486 -1.559 RESID 137 (K): H 8.312 8.312 8.115 0.197 RESID 138 (D): N 113.545 113.545 118.634 -5.089 RESID 138 (D): HA 3.061 3.061 2.570 0.491 RESID 138 (D): C 174.698 174.698 175.767 -1.069 RESID 138 (D): CA 53.694 53.694 53.796 -0.102 RESID 138 (D): CB 36.008 36.008 39.313 -3.305 RESID 138 (D): H 8.465 8.465 7.735 0.730 RESID 139 (V): N 115.191 115.191 117.074 -1.883 RESID 139 (V): HA 3.886 3.886 3.802 0.084 RESID 139 (V): C 175.889 175.889 176.204 -0.315 RESID 139 (V): CA 62.793 62.793 63.032 -0.239 RESID 139 (V): CB 30.662 30.662 31.522 -0.860 RESID 139 (V): H 6.610 6.610 7.239 -0.629 RESID 140 (D): N 123.363 123.363 116.502 6.861 RESID 140 (D): C 175.234 175.234 174.846 0.388 RESID 140 (D): CA 50.221 50.221 54.648 -4.427 RESID 140 (D): CB 42.254 42.254 40.631 1.623 RESID 140 (D): H 7.553 7.553 8.146 -0.593 RESID 141 (P): HA 4.682 4.682 4.651 0.031 RESID 141 (P): C 178.678 178.678 177.910 0.768 RESID 141 (P): CA 64.532 64.532 62.802 1.730 RESID 141 (P): CB 31.331 31.331 32.411 -1.081 RESID 142 (S): N 114.421 114.421 114.473 -0.052 RESID 142 (S): HA 4.565 4.565 4.428 0.137 RESID 142 (S): C 176.524 176.524 176.544 -0.020 RESID 142 (S): CA 58.711 58.711 60.435 -1.724 RESID 142 (S): CB 62.783 62.783 62.604 0.179 RESID 142 (S): H 8.703 8.703 8.648 0.055 RESID 143 (W): N 123.598 123.598 122.140 1.458 RESID 143 (W): HA 4.136 4.136 4.305 -0.169 RESID 143 (W): C 177.113 177.113 177.047 0.066 RESID 143 (W): CA 59.803 59.803 59.018 0.785 RESID 143 (W): CB 26.364 26.364 28.153 -1.789 RESID 143 (W): H 8.374 8.374 8.392 -0.018 RESID 144 (K): N 119.293 119.293 119.600 -0.307 RESID 144 (K): HA 2.719 2.719 3.161 -0.442 RESID 144 (K): C 177.243 177.243 178.246 -1.003 RESID 144 (K): CA 58.851 58.851 59.264 -0.413 RESID 144 (K): CB 29.373 29.373 31.486 -2.114 RESID 144 (K): H 7.196 7.196 7.021 0.175 RESID 145 (K): N 116.440 116.440 118.736 -2.296 RESID 145 (K): HA 3.490 3.490 3.965 -0.475 RESID 145 (K): C 179.149 179.149 178.741 0.408 RESID 145 (K): CA 59.271 59.271 58.695 0.576 RESID 145 (K): CB 30.521 30.521 31.771 -1.250 RESID 145 (K): H 7.389 7.389 7.817 -0.428 RESID 146 (A): N 118.582 118.582 123.035 -4.453 RESID 146 (A): HA 3.932 3.932 4.073 -0.141 RESID 146 (A): C 179.968 179.968 179.724 0.244 RESID 146 (A): CA 54.241 54.241 54.826 -0.585 RESID 146 (A): CB 17.689 17.689 18.226 -0.537 RESID 146 (A): H 7.112 7.112 8.037 -0.925 RESID 147 (I): N 118.537 118.537 119.588 -1.051 RESID 147 (I): HA 3.642 3.642 3.572 0.070 RESID 147 (I): C 178.919 178.919 177.882 1.037 RESID 147 (I): CA 64.418 64.418 64.557 -0.139 RESID 147 (I): CB 36.519 36.519 37.274 -0.755 RESID 147 (I): H 6.734 6.734 7.838 -1.104 RESID 148 (Y): N 121.033 121.033 117.824 3.209 RESID 148 (Y): HA 4.489 4.489 4.130 0.359 RESID 148 (Y): C 178.348 178.348 178.532 -0.184 RESID 148 (Y): CA 57.389 57.389 59.105 -1.716 RESID 148 (Y): CB 35.280 35.280 36.853 -1.573 RESID 148 (Y): H 8.126 8.126 7.976 0.150 RESID 149 (K): N 114.484 114.484 119.861 -5.377 RESID 149 (K): C 178.051 178.051 178.920 -0.869 RESID 149 (K): CA 59.036 59.036 59.694 -0.658 RESID 149 (K): CB 31.575 31.575 32.536 -0.961 RESID 149 (K): H 7.364 7.364 7.943 -0.579 RESID 150 (V): N 117.812 117.812 117.960 -0.148 RESID 150 (V): HA 3.770 3.770 3.784 -0.014 RESID 150 (V): C 178.786 178.786 177.419 1.367 RESID 150 (V): CA 65.070 65.070 65.890 -0.820 RESID 150 (V): CB 29.515 29.515 31.517 -2.002 RESID 150 (V): H 7.254 7.254 7.809 -0.555 RESID 151 (I): N 117.884 117.884 114.344 3.540 RESID 151 (I): C 180.539 180.539 177.272 3.267 RESID 151 (I): CA 61.490 61.490 63.722 -2.232 RESID 151 (I): CB 33.994 33.994 38.238 -4.244 RESID 151 (I): H 8.154 8.154 7.892 0.262 RESID 152 (C): N 118.649 118.649 120.796 -2.147 RESID 152 (C): HA 4.153 4.153 4.308 -0.155 RESID 152 (C): C 174.888 174.888 176.633 -1.745 RESID 152 (C): CA 61.052 61.052 61.961 -0.909 RESID 152 (C): CB 36.364 36.364 27.342 9.022 RESID 152 (C): H 8.711 8.711 8.242 0.469 RESID 153 (K): N 118.498 118.498 119.931 -1.433 RESID 153 (K): C 177.389 177.389 177.877 -0.488 RESID 153 (K): CA 56.243 56.243 58.773 -2.530 RESID 153 (K): CB 31.343 31.343 32.342 -0.999 RESID 153 (K): H 6.782 6.782 7.837 -1.055 RESID 154 (L): N 117.318 117.318 118.161 -0.843 RESID 154 (L): HA 4.576 4.576 4.138 0.438 RESID 154 (L): C 177.161 177.161 177.837 -0.676 RESID 154 (L): CA 53.782 53.782 56.671 -2.889 RESID 154 (L): CB 40.881 40.881 42.424 -1.543 RESID 154 (L): H 7.616 7.616 7.453 0.163 RESID 155 (D): N 121.564 121.564 116.302 5.262 RESID 155 (D): C 177.094 177.094 174.627 2.467 RESID 155 (D): CA 55.732 55.732 54.233 1.499 RESID 155 (D): CB 40.139 40.139 42.192 -2.053 RESID 155 (D): H 7.582 7.582 7.780 -0.198 RESID 156 (S): N 117.352 117.352 119.016 -1.664 RESID 156 (S): HA 4.818 4.818 4.459 0.359 RESID 156 (S): C 173.409 173.409 173.145 0.264 RESID 156 (S): CA 57.073 57.073 57.460 -0.387 RESID 156 (S): CB 65.150 65.150 63.473 1.677 RESID 156 (S): H 8.846 8.846 8.116 0.730 RESID 157 (E): N 120.688 120.688 123.140 -2.452 RESID 157 (E): HA 4.038 4.038 4.477 -0.439 RESID 157 (E): C 176.332 176.332 176.809 -0.477 RESID 157 (E): CA 56.464 56.464 55.945 0.519 RESID 157 (E): CB 29.206 29.206 30.532 -1.326 RESID 157 (E): H 8.356 8.356 7.685 0.671 RESID 158 (V): N 126.906 126.906 122.204 4.702 RESID 158 (V): HA 3.449 3.449 4.132 -0.683 RESID 158 (V): C 176.382 176.382 174.048 2.334 RESID 158 (V): CA 59.584 59.584 59.379 0.205 RESID 158 (V): CB 31.160 31.160 31.204 -0.044 RESID 158 (V): H 8.561 8.561 7.952 0.609 RESID 159 (P): HA 4.403 4.403 4.297 0.106 RESID 159 (P): C 176.757 176.757 175.369 1.388 RESID 159 (P): CA 63.845 63.845 63.124 0.721 RESID 159 (P): CB 32.106 32.106 31.130 0.976 RESID 160 (E): N 122.904 122.904 122.829 0.075 RESID 160 (E): HA 4.008 4.008 3.951 0.057 RESID 160 (E): C 179.132 179.132 175.315 3.817 RESID 160 (E): CA 59.407 59.407 57.079 2.328 RESID 160 (E): CB 28.991 28.991 30.394 -1.403 RESID 160 (E): H 8.650 8.650 8.402 0.248 RESID 161 (I): N 119.782 119.782 116.947 2.835 RESID 161 (I): HA 4.146 4.146 4.252 -0.106 RESID 161 (I): C 176.176 176.176 174.315 1.861 RESID 161 (I): CA 62.034 62.034 60.311 1.723 RESID 161 (I): CB 37.113 37.113 39.045 -1.932 RESID 161 (I): H 8.448 8.448 7.615 0.833 RESID 162 (F): N 117.594 117.594 126.750 -9.156 RESID 162 (F): C 176.115 176.115 176.359 -0.244 RESID 162 (F): CA 61.009 61.009 59.321 1.688 RESID 162 (F): CB 38.394 38.394 39.213 -0.819 RESID 162 (F): H 8.145 8.145 8.738 -0.593 RESID 163 (K): N 116.083 116.083 119.867 -3.784 RESID 163 (K): C 178.196 178.196 176.833 1.363 RESID 163 (K): CA 58.136 58.136 57.733 0.403 RESID 163 (K): CB 31.694 31.694 32.913 -1.218 RESID 163 (K): H 8.232 8.232 7.951 0.281 RESID 164 (S): N 113.680 113.680 112.579 1.101 RESID 164 (S): CA 55.205 55.205 55.877 -0.672 RESID 164 (S): CB 63.265 63.265 63.885 -0.619 RESID 164 (S): H 7.708 7.708 7.746 -0.038 RESID 165 (P): HA 4.580 4.580 4.299 0.281 RESID 165 (P): C 177.541 177.541 177.370 0.171 RESID 165 (P): CA 63.950 63.950 64.775 -0.824 RESID 165 (P): CB 30.686 30.686 31.930 -1.244 RESID 166 (N): N 116.304 116.304 116.078 0.226 RESID 166 (N): HA 5.029 5.029 4.750 0.279 RESID 166 (N): C 175.811 175.811 175.464 0.347 RESID 166 (N): CA 51.962 51.962 54.090 -2.128 RESID 166 (N): CB 37.915 37.915 38.728 -0.813 RESID 166 (N): H 8.216 8.216 8.368 -0.152 RESID 167 (C): N 116.078 116.078 118.595 -2.517 RESID 167 (C): HA 4.011 4.011 4.590 -0.579 RESID 167 (C): C 175.057 175.057 175.830 -0.773 RESID 167 (C): CA 59.816 59.816 58.527 1.289 RESID 167 (C): CB 27.446 27.446 29.371 -1.925 RESID 167 (C): H 7.246 7.246 7.730 -0.484 RESID 168 (L): N 120.082 120.082 122.384 -2.302 RESID 168 (L): HA 3.880 3.880 4.230 -0.350 RESID 168 (L): C 178.541 178.541 178.363 0.178 RESID 168 (L): CA 57.734 57.734 57.239 0.495 RESID 168 (L): CB 38.825 38.825 41.282 -2.457 RESID 168 (L): H 8.451 8.451 7.611 0.840 RESID 169 (Q): N 116.700 116.700 121.067 -4.367 RESID 169 (Q): HA 4.064 4.064 4.018 0.046 RESID 169 (Q): C 177.378 177.378 178.176 -0.798 RESID 169 (Q): CA 57.675 57.675 58.762 -1.087 RESID 169 (Q): CB 27.710 27.710 28.168 -0.458 RESID 169 (Q): H 7.665 7.665 8.500 -0.835 RESID 170 (E): N 116.701 116.701 118.865 -2.164 RESID 170 (E): HA 4.214 4.214 4.253 -0.039 RESID 170 (E): C 177.730 177.730 177.976 -0.246 RESID 170 (E): CA 56.899 56.899 57.987 -1.088 RESID 170 (E): H 7.405 7.405 7.764 -0.359 RESID 171 (L): N 118.021 118.021 118.261 -0.240 RESID 171 (L): HA 4.209 4.209 4.168 0.041 RESID 171 (L): C 177.005 177.005 177.274 -0.269 RESID 171 (L): CA 55.870 55.870 56.095 -0.225 RESID 171 (L): CB 43.680 43.680 42.362 1.318 RESID 171 (L): H 7.823 7.823 7.489 0.334 RESID 172 (L): N 117.580 117.580 118.983 -1.403 RESID 172 (L): HA 4.571 4.571 4.350 0.221 RESID 172 (L): C 176.411 176.411 175.961 0.450 RESID 172 (L): CA 53.972 53.972 54.771 -0.799 RESID 172 (L): CB 40.483 40.483 40.569 -0.086 RESID 172 (L): H 7.306 7.306 7.409 -0.103 RESID 173 (H): N 123.310 123.310 124.555 -1.245 RESID 173 (H): C 179.022 179.022 174.525 4.497 RESID 173 (H): CA 56.693 56.693 55.340 1.353 RESID 173 (H): CB 29.371 29.371 31.352 -1.981 RESID 173 (H): H 8.028 8.028 8.289 -0.261 N HA C CA CB H RESID 13 (M): 2.782 ----- 1.654 -0.806 1.378 0.105 RESID 14 (Q): 3.806 -0.297 1.291 0.118 -1.907 0.522 RESID 15 (E): -1.780 ----- -0.618 -0.391 -1.189 0.097 RESID 16 (G): 0.375 ----- -1.181 -1.595 ----- -0.030 RESID 17 (L): -2.794 ----- 0.836 -0.564 -0.274 0.656 RESID 18 (S): 8.623 ----- ----- 0.198 1.399 3.190 RESID 19 (P): ----- ----- -3.131 ----- ----- ----- RESID 20 (N): 5.366 ----- ----- ----- ----- -0.726 RESID 25 (A): ----- ----- ----- ----- -0.517 ----- RESID 26 (K): -0.588 ----- ----- -3.152 ----- -1.119 RESID 31 (Y): ----- 0.060 -1.392 1.798 ----- ----- RESID 32 (T): -6.445 1.081 -1.796 -6.581 0.946 0.400 RESID 33 (R): -0.775 ----- 0.974 1.785 -0.921 2.225 RESID 34 (Y): -1.720 ----- ----- -0.822 ----- 1.386 RESID 35 (P): ----- ----- -0.758 ----- ----- ----- RESID 36 (S): -5.882 ----- 2.536 2.037 ----- -0.916 RESID 37 (S): 0.773 ----- 1.205 -0.015 5.574 -0.283 RESID 38 (N): -5.432 -0.104 0.362 0.301 -0.612 0.459 RESID 39 (M): 1.048 0.352 1.039 0.444 -0.370 -0.130 RESID 40 (L): -0.188 0.051 -0.469 0.409 -1.373 -0.205 RESID 41 (K): -1.499 -0.680 0.395 -0.021 -1.351 -0.254 RESID 42 (T): -1.048 0.082 -0.088 -0.419 -0.765 -0.423 RESID 43 (Y): 0.898 -0.242 -2.302 2.999 -0.599 0.474 RESID 44 (F): 1.772 -0.025 0.398 0.880 -1.739 -0.010 RESID 45 (S): -5.731 -0.110 -0.656 1.528 -1.395 -0.720 RESID 46 (D): -3.537 -0.025 -1.106 -2.316 -1.882 1.363 RESID 47 (V): 1.734 0.394 -0.282 -1.257 0.651 0.196 RESID 48 (K): -2.717 0.142 -0.218 -0.406 -1.036 0.028 RESID 49 (F): 2.192 -0.481 -0.556 1.938 -0.101 0.411 RESID 50 (N): -5.413 ----- 0.975 -0.108 ----- -0.951 RESID 51 (R): 0.866 ----- ----- -0.070 ----- -0.888 RESID 52 (C): 0.338 0.001 1.048 -1.314 ----- -0.577 RESID 53 (I): 2.362 -0.139 -0.066 -0.345 -0.250 0.055 RESID 54 (T): ----- ----- -0.955 0.353 ----- ----- RESID 55 (S): -4.271 ----- ----- ----- ----- -0.185 RESID 56 (Q): ----- ----- 2.374 ----- ----- ----- RESID 57 (L): -4.163 1.628 0.601 -2.147 -4.521 0.740 RESID 58 (I): 5.136 1.036 -0.593 -0.733 -5.770 0.130 RESID 59 (K): -0.837 ----- -1.582 -2.496 6.820 -0.168 RESID 60 (W): -0.896 -0.786 -1.247 0.655 3.178 -0.464 RESID 61 (F): 0.926 -0.493 ----- 0.697 ----- -0.750 RESID 62 (S): 5.069 ----- 1.178 -6.018 ----- 0.668 RESID 63 (N): -5.422 ----- -0.449 3.678 ----- -0.418 RESID 64 (F): -8.527 ----- ----- -5.383 ----- -1.484 RESID 65 (R): -2.706 ----- ----- 0.237 ----- -0.478 RESID 66 (E): 1.742 0.374 -3.655 1.246 ----- -0.863 RESID 67 (F): -10.629 ----- -0.978 -0.451 ----- -1.203 RESID 68 (Y): -1.495 ----- -0.619 0.916 ----- -1.433 RESID 69 (Y): -4.288 0.034 3.187 -0.343 ----- 0.990 RESID 70 (I): 5.930 0.461 1.580 1.651 -0.954 0.478 RESID 71 (Q): 0.020 0.524 0.237 -0.382 ----- 0.111 RESID 72 (M): 0.053 0.115 -1.071 -0.859 ----- -0.009 RESID 73 (E): 0.919 -0.129 -1.138 1.835 ----- -0.380 RESID 74 (K): -1.815 -0.127 1.089 0.922 ----- 0.394 RESID 75 (Y): -2.222 -0.327 0.414 4.879 ----- 0.577 RESID 76 (A): 3.352 0.074 -0.945 0.806 0.334 0.149 RESID 77 (R): -3.127 -0.118 0.670 1.844 ----- 0.498 RESID 78 (Q): 0.125 -0.219 -0.738 -0.388 -0.986 0.117 RESID 79 (A): -2.207 0.183 0.137 -0.509 -1.663 -0.376 RESID 80 (I): 0.512 0.172 3.138 1.231 0.628 -0.359 RESID 81 (N): 2.693 -0.077 -0.517 0.222 -1.127 0.199 RESID 82 (D): 1.545 0.049 -0.412 0.238 -1.531 0.249 RESID 83 (G): -0.143 ----- -0.174 0.256 ----- -0.169 RESID 84 (V): 2.601 -0.307 1.025 1.485 -1.699 0.333 RESID 85 (T): -0.348 0.063 -0.077 -0.938 0.322 0.713 RESID 86 (S): -1.146 0.496 -0.503 -1.282 -0.502 -0.002 RESID 87 (T): 0.828 0.173 0.657 0.208 -0.482 0.039 RESID 88 (E): 0.234 -0.246 -0.209 -0.075 -0.375 -0.254 RESID 89 (E): -3.028 -0.127 -1.178 -1.379 -0.713 -0.228 RESID 90 (L): 7.675 -0.199 -0.802 -1.573 -3.200 0.031 RESID 91 (S): 3.745 0.141 1.164 -2.201 -0.330 0.353 RESID 92 (I): -1.071 0.190 -0.739 -0.032 -3.467 0.318 RESID 93 (T): -0.279 -0.035 -0.700 -5.121 2.139 -1.346 RESID 94 (R): -1.758 -0.857 0.782 0.592 -0.635 -0.315 RESID 95 (D): -1.032 2.487 0.485 -1.495 2.356 0.139 RESID 96 (C): -0.480 ----- -2.096 -1.523 -0.155 -0.270 RESID 97 (E): 2.127 ----- 0.379 0.703 0.133 0.179 RESID 98 (L): 0.072 -0.490 -0.730 -0.001 -1.989 0.572 RESID 99 (Y): 0.392 ----- -1.326 1.214 1.352 -0.320 RESID 100 (R): -1.309 ----- 0.524 1.153 -0.515 0.097 RESID 101 (A): -0.957 0.154 1.407 0.147 -0.760 0.582 RESID 102 (L): -3.632 0.168 -0.900 -0.632 0.123 -0.554 RESID 103 (N): 1.012 ----- -0.404 0.753 -0.968 0.997 RESID 104 (M): -1.636 ----- ----- 0.521 0.111 0.381 RESID 105 (H): -0.625 -0.583 0.172 0.711 ----- -0.745 RESID 106 (Y): -1.574 ----- -2.183 -1.052 -1.055 -0.630 RESID 107 (N): 1.969 -1.127 1.364 -1.304 -2.926 -0.038 RESID 108 (K): 1.145 -0.492 0.671 2.040 -0.997 -0.828 RESID 109 (A): -3.704 -0.319 1.117 -0.153 -0.386 0.352 RESID 110 (N): 1.685 -0.177 -0.571 -0.721 0.788 0.020 RESID 111 (D): -5.365 0.063 -1.157 -3.359 -2.057 -0.067 RESID 112 (F): 0.414 0.279 -0.700 -1.823 ----- -0.488 RESID 113 (E): 3.428 -0.367 -2.255 -0.423 ----- -1.069 RESID 114 (V): 14.129 -0.275 ----- -0.610 2.170 0.306 RESID 115 (P): ----- -0.176 -0.561 -0.392 -1.913 ----- RESID 116 (E): 3.207 ----- -0.063 -1.430 -0.506 -0.109 RESID 117 (R): -2.345 ----- -0.977 -1.917 -1.131 0.276 RESID 118 (F): 1.287 -0.051 -0.691 0.383 -1.159 -0.382 RESID 119 (L): -0.655 -0.504 0.087 3.836 -1.089 -0.356 RESID 120 (E): -4.209 ----- 0.987 -0.760 -0.897 -0.796 RESID 121 (V): 1.074 0.046 1.781 0.042 -0.392 0.351 RESID 122 (A): 5.408 0.148 -1.345 -0.340 -1.798 1.065 RESID 123 (Q): 0.376 ----- -0.551 1.657 ----- 0.527 RESID 124 (I): 2.045 -0.107 0.434 0.841 ----- 0.146 RESID 125 (T): -0.233 ----- -0.665 1.405 ----- 0.107 RESID 126 (L): 2.542 -0.324 0.480 0.651 -0.472 0.665 RESID 127 (R): -2.353 -0.096 -0.769 0.869 -1.972 0.014 RESID 128 (E): -0.792 -0.045 1.852 0.684 ----- 0.310 RESID 129 (F): -1.609 -0.305 -0.456 3.123 ----- 0.295 RESID 130 (F): -0.800 -0.098 -1.376 0.715 ----- -0.292 RESID 131 (N): -1.819 0.007 0.663 -1.410 ----- 0.507 RESID 132 (A): -2.392 -0.075 -1.269 -0.203 -0.170 -0.182 RESID 133 (I): -1.988 -0.638 2.425 0.910 0.585 -0.062 RESID 134 (I): 2.603 0.185 0.296 -0.138 -1.890 0.884 RESID 135 (A): 0.092 0.083 0.195 -1.015 -1.288 -1.012 RESID 136 (G): 2.557 ----- 1.118 0.126 ----- 0.108 RESID 137 (K): -1.888 -0.356 0.337 2.094 -1.559 0.197 RESID 138 (D): -5.089 0.491 -1.069 -0.102 -3.305 0.730 RESID 139 (V): -1.883 0.084 -0.315 -0.239 -0.860 -0.629 RESID 140 (D): 6.861 ----- 0.388 -4.427 1.623 -0.593 RESID 141 (P): ----- 0.031 0.768 1.730 -1.081 ----- RESID 142 (S): -0.052 0.137 -0.020 -1.724 0.179 0.055 RESID 143 (W): 1.458 -0.169 0.066 0.785 -1.789 -0.018 RESID 144 (K): -0.307 -0.442 -1.003 -0.413 -2.114 0.175 RESID 145 (K): -2.296 -0.475 0.408 0.576 -1.250 -0.428 RESID 146 (A): -4.453 -0.141 0.244 -0.585 -0.537 -0.925 RESID 147 (I): -1.051 0.070 1.037 -0.139 -0.755 -1.104 RESID 148 (Y): 3.209 0.359 -0.184 -1.716 -1.573 0.150 RESID 149 (K): -5.377 ----- -0.869 -0.658 -0.961 -0.579 RESID 150 (V): -0.148 -0.014 1.367 -0.820 -2.002 -0.555 RESID 151 (I): 3.540 ----- 3.267 -2.232 -4.244 0.262 RESID 152 (C): -2.147 -0.155 -1.745 -0.909 9.022 0.469 RESID 153 (K): -1.433 ----- -0.488 -2.530 -0.999 -1.055 RESID 154 (L): -0.843 0.438 -0.676 -2.889 -1.543 0.163 RESID 155 (D): 5.262 ----- 2.467 1.499 -2.053 -0.198 RESID 156 (S): -1.664 0.359 0.264 -0.387 1.677 0.730 RESID 157 (E): -2.452 -0.439 -0.477 0.519 -1.326 0.671 RESID 158 (V): 4.702 -0.683 2.334 0.205 -0.044 0.609 RESID 159 (P): ----- 0.106 1.388 0.721 0.976 ----- RESID 160 (E): 0.075 0.057 3.817 2.328 -1.403 0.248 RESID 161 (I): 2.835 -0.106 1.861 1.723 -1.932 0.833 RESID 162 (F): -9.156 ----- -0.244 1.688 -0.819 -0.593 RESID 163 (K): -3.784 ----- 1.363 0.403 -1.218 0.281 RESID 164 (S): 1.101 ----- ----- -0.672 -0.619 -0.038 RESID 165 (P): ----- 0.281 0.171 -0.824 -1.244 ----- RESID 166 (N): 0.226 0.279 0.347 -2.128 -0.813 -0.152 RESID 167 (C): -2.517 -0.579 -0.773 1.289 -1.925 -0.484 RESID 168 (L): -2.302 -0.350 0.178 0.495 -2.457 0.840 RESID 169 (Q): -4.367 0.046 -0.798 -1.087 -0.458 -0.835 RESID 170 (E): -2.164 -0.039 -0.246 -1.088 ----- -0.359 RESID 171 (L): -0.240 0.041 -0.269 -0.225 1.318 0.334 RESID 172 (L): -1.403 0.221 0.450 -0.799 -0.086 -0.103 RESID 173 (H): -1.245 ----- 4.497 1.353 -1.981 -0.261 DATA CS_STAT_INFO N RMS: 3.383 ppm Count: 144 Average Difference: 0.374 +/- 3.374 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 104 Average Difference: 0.018 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 1.286 ppm Count: 141 Average Difference: -0.075 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.693 ppm Count: 148 Average Difference: 0.146 +/- 1.692 ppm DATA CS_STAT_INFO CB RMS: 1.977 ppm Count: 112 Average Difference: 0.614 +/- 1.888 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 144 Average Difference: 0.005 +/- 0.655 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 125.397 -0.230 RESID 12 (A): C 177.566 177.566 176.942 0.624 RESID 12 (A): CA 52.067 52.067 51.046 1.021 RESID 12 (A): CB 18.456 18.456 18.794 -0.338 RESID 12 (A): H 8.311 8.311 8.126 0.185 RESID 13 (M): N 119.278 119.278 123.098 -3.820 RESID 13 (M): C 176.325 176.325 175.527 0.798 RESID 13 (M): CA 54.992 54.992 54.456 0.536 RESID 13 (M): CB 32.308 32.308 30.739 1.569 RESID 13 (M): H 8.269 8.269 8.273 -0.004 RESID 14 (Q): N 120.869 120.869 124.519 -3.650 RESID 14 (Q): HA 4.399 4.399 4.632 -0.233 RESID 14 (Q): C 175.644 175.644 174.822 0.822 RESID 14 (Q): CA 55.139 55.139 54.550 0.589 RESID 14 (Q): CB 29.051 29.051 31.855 -2.804 RESID 14 (Q): H 8.501 8.501 8.570 -0.069 RESID 15 (E): N 122.042 122.042 120.681 1.361 RESID 15 (E): C 176.242 176.242 176.949 -0.707 RESID 15 (E): CA 56.064 56.064 56.423 -0.359 RESID 15 (E): CB 29.302 29.302 30.503 -1.201 RESID 15 (E): H 8.547 8.547 8.644 -0.097 RESID 16 (G): N 108.821 108.821 106.994 1.827 RESID 16 (G): C 172.949 172.949 173.687 -0.738 RESID 16 (G): CA 44.227 44.227 44.820 -0.593 RESID 16 (G): H 8.100 8.100 8.338 -0.238 RESID 17 (L): N 120.315 120.315 124.531 -4.216 RESID 17 (L): C 177.334 177.334 177.064 0.270 RESID 17 (L): CA 53.544 53.544 54.640 -1.096 RESID 17 (L): CB 42.140 42.140 41.739 0.401 RESID 17 (L): H 8.222 8.222 8.104 0.118 RESID 18 (S): N 126.547 126.547 120.787 5.760 RESID 18 (S): CA 56.851 56.851 56.873 -0.022 RESID 18 (S): CB 64.636 64.636 62.916 1.720 RESID 18 (S): H 11.627 11.627 8.435 3.192 RESID 19 (P): C 175.118 175.118 176.883 -1.765 RESID 20 (N): N 121.372 121.372 117.674 3.698 RESID 20 (N): H 8.172 8.172 8.759 -0.587 RESID 25 (A): CB 18.020 18.020 18.516 -0.496 RESID 26 (K): N 118.490 118.490 119.431 -0.941 RESID 26 (K): CA 56.146 56.146 59.261 -3.115 RESID 26 (K): H 6.794 6.794 7.773 -0.979 RESID 31 (Y): HA 4.398 4.398 4.357 0.041 RESID 31 (Y): C 173.714 173.714 175.613 -1.899 RESID 31 (Y): CA 59.757 59.757 56.667 3.090 RESID 32 (T): N 111.928 111.928 115.551 -3.623 RESID 32 (T): HA 4.209 4.209 4.178 0.031 RESID 32 (T): C 171.061 171.061 175.375 -4.314 RESID 32 (T): CA 56.905 56.905 64.286 -7.381 RESID 32 (T): CB 69.707 69.707 69.926 -0.219 RESID 32 (T): H 8.237 8.237 8.273 -0.036 RESID 33 (R): N 124.856 124.856 118.033 6.823 RESID 33 (R): C 176.451 176.451 176.029 0.422 RESID 33 (R): CA 55.627 55.627 56.756 -1.129 RESID 33 (R): CB 29.861 29.861 32.636 -2.775 RESID 33 (R): H 9.159 9.159 8.467 0.692 RESID 34 (Y): N 117.908 117.908 115.200 2.708 RESID 34 (Y): CA 55.320 55.320 58.379 -3.059 RESID 34 (Y): H 8.995 8.995 8.295 0.700 RESID 35 (P): C 177.280 177.280 177.113 0.167 RESID 36 (S): N 116.410 116.410 121.475 -5.065 RESID 36 (S): C 178.938 178.938 176.154 2.784 RESID 36 (S): CA 64.815 64.815 61.905 2.910 RESID 36 (S): H 8.106 8.106 8.127 -0.021 RESID 37 (S): N 117.488 117.488 118.149 -0.661 RESID 37 (S): C 177.698 177.698 176.574 1.124 RESID 37 (S): CA 61.357 61.357 61.210 0.147 RESID 37 (S): CB 68.118 68.118 62.653 5.465 RESID 37 (S): H 8.169 8.169 8.462 -0.293 RESID 38 (N): N 115.638 115.638 121.328 -5.690 RESID 38 (N): HA 4.259 4.259 4.442 -0.183 RESID 38 (N): C 177.868 177.868 177.623 0.245 RESID 38 (N): CA 55.907 55.907 55.784 0.123 RESID 38 (N): CB 37.230 37.230 38.006 -0.776 RESID 38 (N): H 8.284 8.284 7.480 0.804 RESID 39 (M): N 121.352 121.352 119.041 2.311 RESID 39 (M): HA 4.170 4.170 3.563 0.607 RESID 39 (M): C 179.068 179.068 178.210 0.858 RESID 39 (M): CA 58.751 58.751 58.637 0.114 RESID 39 (M): CB 31.850 31.850 32.171 -0.321 RESID 39 (M): H 7.857 7.857 7.616 0.241 RESID 40 (L): N 118.936 118.936 121.644 -2.708 RESID 40 (L): HA 4.139 4.139 4.085 0.054 RESID 40 (L): C 178.700 178.700 178.451 0.249 RESID 40 (L): CA 58.455 58.455 58.335 0.120 RESID 40 (L): CB 40.304 40.304 42.000 -1.696 RESID 40 (L): H 8.167 8.167 8.165 0.002 RESID 41 (K): N 116.791 116.791 115.716 1.075 RESID 41 (K): HA 3.475 3.475 3.857 -0.382 RESID 41 (K): C 178.793 178.793 178.482 0.311 RESID 41 (K): CA 59.161 59.161 58.941 0.220 RESID 41 (K): CB 30.992 30.992 31.857 -0.865 RESID 41 (K): H 7.632 7.632 7.925 -0.293 RESID 42 (T): N 112.819 112.819 115.711 -2.892 RESID 42 (T): HA 4.230 4.230 4.277 -0.047 RESID 42 (T): C 176.142 176.142 176.066 0.076 RESID 42 (T): CA 65.107 65.107 66.340 -1.233 RESID 42 (T): CB 68.306 68.306 69.085 -0.779 RESID 42 (T): H 7.469 7.469 7.857 -0.388 RESID 43 (Y): N 118.565 118.565 119.715 -1.150 RESID 43 (Y): HA 4.204 4.204 4.418 -0.214 RESID 43 (Y): C 174.240 174.240 177.816 -3.576 RESID 43 (Y): CA 60.886 60.886 57.854 3.032 RESID 43 (Y): CB 38.165 38.165 38.160 0.005 RESID 43 (Y): H 7.978 7.978 7.686 0.292 RESID 44 (F): N 120.980 120.980 119.756 1.224 RESID 44 (F): HA 4.920 4.920 5.234 -0.314 RESID 44 (F): C 176.436 176.436 176.475 -0.039 RESID 44 (F): CA 56.672 56.672 55.492 1.180 RESID 44 (F): CB 36.570 36.570 36.566 0.004 RESID 44 (F): H 7.955 7.955 8.207 -0.252 RESID 45 (S): N 113.407 113.407 117.107 -3.700 RESID 45 (S): HA 4.373 4.373 4.379 -0.006 RESID 45 (S): C 174.424 174.424 175.581 -1.157 RESID 45 (S): CA 61.037 61.037 61.201 -0.164 RESID 45 (S): CB 62.711 62.711 63.334 -0.623 RESID 45 (S): H 7.932 7.932 7.884 0.048 RESID 46 (D): N 118.099 118.099 118.622 -0.523 RESID 46 (D): HA 4.572 4.572 4.540 0.032 RESID 46 (D): C 174.866 174.866 177.026 -2.160 RESID 46 (D): CA 53.602 53.602 54.960 -1.358 RESID 46 (D): CB 38.992 38.992 40.167 -1.175 RESID 46 (D): H 9.889 9.889 8.741 1.148 RESID 47 (V): N 121.496 121.496 119.988 1.508 RESID 47 (V): HA 4.058 4.058 3.796 0.262 RESID 47 (V): C 174.676 174.676 175.565 -0.889 RESID 47 (V): CA 61.006 61.006 64.398 -3.392 RESID 47 (V): CB 32.110 32.110 31.896 0.214 RESID 47 (V): H 7.781 7.781 7.077 0.704 RESID 48 (K): N 126.100 126.100 117.677 8.423 RESID 48 (K): HA 4.402 4.402 3.798 0.604 RESID 48 (K): C 175.564 175.564 175.511 0.053 RESID 48 (K): CA 54.874 54.874 56.336 -1.462 RESID 48 (K): CB 30.189 30.189 30.037 0.152 RESID 48 (K): H 8.245 8.245 7.709 0.536 RESID 49 (F): N 125.341 125.341 119.947 5.394 RESID 49 (F): HA 3.813 3.813 4.387 -0.574 RESID 49 (F): C 175.708 175.708 176.266 -0.558 RESID 49 (F): CA 60.861 60.861 58.316 2.545 RESID 49 (F): CB 38.616 38.616 39.569 -0.953 RESID 49 (F): H 8.626 8.626 7.857 0.769 RESID 50 (N): N 115.408 115.408 118.518 -3.110 RESID 50 (N): C 176.072 176.072 174.622 1.450 RESID 50 (N): CA 51.730 51.730 52.006 -0.276 RESID 50 (N): H 7.030 7.030 8.140 -1.110 RESID 51 (R): N 122.706 122.706 123.261 -0.555 RESID 51 (R): CA 59.534 59.534 59.701 -0.167 RESID 51 (R): H 7.790 7.790 8.852 -1.062 RESID 52 (C): N 117.340 117.340 113.851 3.489 RESID 52 (C): HA 4.108 4.108 4.190 -0.082 RESID 52 (C): C 178.200 178.200 177.087 1.113 RESID 52 (C): CA 61.143 61.143 60.736 0.407 RESID 52 (C): H 7.681 7.681 8.296 -0.615 RESID 53 (I): N 122.321 122.321 118.570 3.751 RESID 53 (I): HA 3.588 3.588 3.667 -0.079 RESID 53 (I): C 177.492 177.492 177.301 0.191 RESID 53 (I): CA 64.109 64.109 63.617 0.492 RESID 53 (I): CB 37.603 37.603 37.247 0.356 RESID 53 (I): H 8.035 8.035 7.731 0.304 RESID 54 (T): C 175.903 175.903 176.724 -0.821 RESID 54 (T): CA 67.308 67.308 67.150 0.158 RESID 55 (S): N 113.819 113.819 117.865 -4.046 RESID 55 (S): H 7.844 7.844 8.012 -0.168 RESID 56 (Q): C 179.792 179.792 177.688 2.104 RESID 57 (L): N 116.701 116.701 120.505 -3.804 RESID 57 (L): HA 4.519 4.519 2.982 1.537 RESID 57 (L): C 178.775 178.775 178.069 0.706 RESID 57 (L): CA 55.232 55.232 57.260 -2.028 RESID 57 (L): CB 37.131 37.131 41.525 -4.394 RESID 57 (L): H 8.267 8.267 7.486 0.781 RESID 58 (I): N 122.522 122.522 118.713 3.809 RESID 58 (I): HA 4.640 4.640 3.361 1.279 RESID 58 (I): C 177.380 177.380 178.030 -0.650 RESID 58 (I): CA 62.163 62.163 65.280 -3.117 RESID 58 (I): CB 30.657 30.657 37.471 -6.814 RESID 58 (I): H 8.111 8.111 8.004 0.107 RESID 59 (K): N 121.002 121.002 119.856 1.146 RESID 59 (K): C 177.600 177.600 179.021 -1.421 RESID 59 (K): CA 57.570 57.570 59.380 -1.810 RESID 59 (K): CB 39.101 39.101 32.049 7.052 RESID 59 (K): H 7.432 7.432 7.716 -0.284 RESID 60 (W): N 118.679 118.679 120.891 -2.212 RESID 60 (W): HA 3.739 3.739 3.998 -0.259 RESID 60 (W): C 178.246 178.246 178.616 -0.370 RESID 60 (W): CA 59.818 59.818 59.034 0.784 RESID 60 (W): CB 31.851 31.851 28.322 3.529 RESID 60 (W): H 7.565 7.565 7.873 -0.308 RESID 61 (F): N 118.005 118.005 116.302 1.703 RESID 61 (F): HA 3.882 3.882 3.883 -0.001 RESID 61 (F): CA 60.054 60.054 59.313 0.741 RESID 61 (F): H 7.819 7.819 8.472 -0.653 RESID 62 (S): N 121.144 121.144 115.509 5.635 RESID 62 (S): C 177.840 177.840 176.761 1.079 RESID 62 (S): CA 55.892 55.892 61.744 -5.852 RESID 62 (S): H 8.878 8.878 8.295 0.583 RESID 63 (N): N 115.303 115.303 120.226 -4.923 RESID 63 (N): C 177.222 177.222 178.055 -0.833 RESID 63 (N): CA 60.467 60.467 56.550 3.917 RESID 63 (N): H 8.001 8.001 7.928 0.073 RESID 64 (F): N 112.571 112.571 119.360 -6.789 RESID 64 (F): CA 56.453 56.453 60.075 -3.622 RESID 64 (F): H 7.082 7.082 8.162 -1.080 RESID 65 (R): N 116.695 116.695 119.084 -2.389 RESID 65 (R): CA 59.590 59.590 59.467 0.124 RESID 65 (R): H 8.091 8.091 8.480 -0.389 RESID 66 (E): N 121.653 121.653 120.836 0.817 RESID 66 (E): HA 4.739 4.739 4.250 0.489 RESID 66 (E): C 174.621 174.621 178.784 -4.163 RESID 66 (E): CA 59.583 59.583 59.601 -0.018 RESID 66 (E): H 7.597 7.597 8.489 -0.892 RESID 67 (F): N 111.578 111.578 118.749 -7.171 RESID 67 (F): C 176.164 176.164 178.788 -2.624 RESID 67 (F): CA 61.156 61.156 62.084 -0.928 RESID 67 (F): H 7.067 7.067 8.351 -1.284 RESID 68 (Y): N 119.370 119.370 120.426 -1.056 RESID 68 (Y): C 176.844 176.844 178.707 -1.863 RESID 68 (Y): CA 61.758 61.758 59.266 2.492 RESID 68 (Y): H 7.442 7.442 8.960 -1.518 RESID 69 (Y): N 116.047 116.047 121.051 -5.004 RESID 69 (Y): HA 4.086 4.086 4.572 -0.486 RESID 69 (Y): C 180.328 180.328 178.042 2.286 RESID 69 (Y): CA 61.528 61.528 62.191 -0.663 RESID 69 (Y): H 9.127 9.127 8.460 0.667 RESID 70 (I): N 124.738 124.738 119.040 5.698 RESID 70 (I): HA 3.828 3.828 3.453 0.375 RESID 70 (I): C 179.585 179.585 178.389 1.196 RESID 70 (I): CA 65.787 65.787 64.852 0.935 RESID 70 (I): CB 36.435 36.435 37.822 -1.387 RESID 70 (I): H 8.631 8.631 8.639 -0.008 RESID 71 (Q): N 117.940 117.940 118.681 -0.741 RESID 71 (Q): HA 3.826 3.826 3.777 0.049 RESID 71 (Q): C 178.192 178.192 178.301 -0.109 RESID 71 (Q): CA 57.779 57.779 58.207 -0.428 RESID 71 (Q): H 7.738 7.738 8.234 -0.496 RESID 72 (M): N 117.353 117.353 118.913 -1.560 RESID 72 (M): HA 4.112 4.112 4.262 -0.150 RESID 72 (M): C 177.203 177.203 178.326 -1.123 RESID 72 (M): CA 57.272 57.272 57.875 -0.603 RESID 72 (M): H 7.844 7.844 8.262 -0.418 RESID 73 (E): N 117.858 117.858 120.170 -2.312 RESID 73 (E): HA 3.572 3.572 3.109 0.463 RESID 73 (E): C 177.344 177.344 178.262 -0.918 RESID 73 (E): CA 60.324 60.324 59.399 0.925 RESID 73 (E): H 7.503 7.503 8.134 -0.631 RESID 74 (K): N 118.716 118.716 118.892 -0.176 RESID 74 (K): HA 3.867 3.867 3.924 -0.057 RESID 74 (K): C 180.077 180.077 179.611 0.466 RESID 74 (K): CA 59.754 59.754 58.718 1.036 RESID 74 (K): H 7.912 7.912 7.623 0.289 RESID 75 (Y): N 117.309 117.309 118.586 -1.277 RESID 75 (Y): HA 4.085 4.085 4.222 -0.137 RESID 75 (Y): C 178.874 178.874 178.194 0.680 RESID 75 (Y): CA 63.306 63.306 59.706 3.600 RESID 75 (Y): H 8.421 8.421 7.926 0.495 RESID 76 (A): N 125.392 125.392 122.646 2.746 RESID 76 (A): HA 4.221 4.221 4.150 0.071 RESID 76 (A): C 178.850 178.850 179.366 -0.516 RESID 76 (A): CA 56.280 56.280 55.539 0.741 RESID 76 (A): CB 18.687 18.687 18.607 0.080 RESID 76 (A): H 8.553 8.553 8.307 0.246 RESID 77 (R): N 115.067 115.067 117.013 -1.946 RESID 77 (R): HA 3.935 3.935 3.984 -0.049 RESID 77 (R): C 179.341 179.341 178.374 0.967 RESID 77 (R): CA 60.499 60.499 58.763 1.736 RESID 77 (R): H 8.471 8.471 8.138 0.333 RESID 78 (Q): N 120.107 120.107 120.823 -0.716 RESID 78 (Q): HA 3.921 3.921 4.099 -0.178 RESID 78 (Q): C 177.289 177.289 178.024 -0.735 RESID 78 (Q): CA 58.619 58.619 58.851 -0.232 RESID 78 (Q): CB 27.752 27.752 28.719 -0.967 RESID 78 (Q): H 8.142 8.142 8.375 -0.233 RESID 79 (A): N 120.809 120.809 122.848 -2.039 RESID 79 (A): HA 4.308 4.308 4.123 0.185 RESID 79 (A): C 179.924 179.924 179.825 0.099 RESID 79 (A): CA 54.970 54.970 55.245 -0.275 RESID 79 (A): CB 17.064 17.064 18.601 -1.536 RESID 79 (A): H 7.811 7.811 7.956 -0.145 RESID 80 (I): N 118.524 118.524 118.587 -0.063 RESID 80 (I): HA 3.894 3.894 3.650 0.244 RESID 80 (I): C 181.268 181.268 178.223 3.045 RESID 80 (I): CA 64.841 64.841 64.862 -0.021 RESID 80 (I): CB 37.125 37.125 37.709 -0.584 RESID 80 (I): H 7.837 7.837 8.142 -0.305 RESID 81 (N): N 121.233 121.233 117.441 3.792 RESID 81 (N): HA 4.398 4.398 4.471 -0.073 RESID 81 (N): C 176.546 176.546 177.060 -0.514 RESID 81 (N): CA 55.892 55.892 55.626 0.266 RESID 81 (N): CB 37.603 37.603 38.627 -1.024 RESID 81 (N): H 8.262 8.262 7.969 0.293 RESID 82 (D): N 119.240 119.240 117.525 1.715 RESID 82 (D): HA 4.666 4.666 4.632 0.034 RESID 82 (D): C 176.767 176.767 177.265 -0.498 RESID 82 (D): CA 54.771 54.771 54.579 0.192 RESID 82 (D): CB 40.121 40.121 41.817 -1.696 RESID 82 (D): H 8.316 8.316 8.151 0.165 RESID 83 (G): N 106.913 106.913 106.235 0.678 RESID 83 (G): C 174.601 174.601 174.637 -0.036 RESID 83 (G): CA 45.214 45.214 44.914 0.299 RESID 83 (G): H 7.810 7.810 8.075 -0.265 RESID 84 (V): N 122.981 122.981 120.831 2.150 RESID 84 (V): HA 3.850 3.850 4.082 -0.232 RESID 84 (V): C 177.265 177.265 175.587 1.678 RESID 84 (V): CA 64.270 64.270 63.334 0.936 RESID 84 (V): CB 30.471 30.471 32.648 -2.177 RESID 84 (V): H 8.157 8.157 7.596 0.561 RESID 85 (T): N 115.232 115.232 115.962 -0.730 RESID 85 (T): HA 4.716 4.716 4.900 -0.184 RESID 85 (T): C 174.489 174.489 174.054 0.435 RESID 85 (T): CA 61.618 61.618 60.960 0.658 RESID 85 (T): CB 70.081 70.081 69.682 0.399 RESID 85 (T): H 8.890 8.890 8.242 0.648 RESID 86 (S): N 117.009 117.009 117.802 -0.793 RESID 86 (S): HA 5.046 5.046 4.610 0.436 RESID 86 (S): C 174.473 174.473 175.171 -0.698 RESID 86 (S): CA 55.922 55.922 57.703 -1.781 RESID 86 (S): CB 64.385 64.385 65.064 -0.679 RESID 86 (S): H 7.704 7.704 7.870 -0.166 RESID 87 (T): N 118.634 118.634 117.457 1.177 RESID 87 (T): HA 4.065 4.065 3.925 0.140 RESID 87 (T): C 176.047 176.047 175.221 0.826 RESID 87 (T): CA 64.983 64.983 64.823 0.160 RESID 87 (T): CB 68.045 68.045 68.712 -0.667 RESID 87 (T): H 8.711 8.711 8.389 0.322 RESID 88 (E): N 117.889 117.889 118.992 -1.103 RESID 88 (E): HA 3.881 3.881 4.113 -0.232 RESID 88 (E): C 177.146 177.146 176.879 0.267 RESID 88 (E): CA 57.814 57.814 57.952 -0.138 RESID 88 (E): CB 28.050 28.050 28.703 -0.653 RESID 88 (E): H 8.152 8.152 8.536 -0.384 RESID 89 (E): N 115.617 115.617 117.795 -2.178 RESID 89 (E): HA 4.149 4.149 4.262 -0.113 RESID 89 (E): C 176.192 176.192 177.496 -1.304 RESID 89 (E): CA 56.133 56.133 56.891 -0.758 RESID 89 (E): CB 29.415 29.415 30.582 -1.167 RESID 89 (E): H 7.311 7.311 7.537 -0.226 RESID 90 (L): N 120.870 120.870 119.914 0.956 RESID 90 (L): HA 4.439 4.439 4.090 0.349 RESID 90 (L): C 175.267 175.267 177.407 -2.140 RESID 90 (L): CA 53.504 53.504 56.485 -2.981 RESID 90 (L): CB 40.479 40.479 42.888 -2.409 RESID 90 (L): H 7.311 7.311 7.419 -0.108 RESID 91 (S): N 118.376 118.376 110.733 7.643 RESID 91 (S): HA 4.747 4.747 4.561 0.186 RESID 91 (S): C 173.332 173.332 172.405 0.927 RESID 91 (S): CA 56.314 56.314 58.048 -1.734 RESID 91 (S): CB 64.615 64.615 64.032 0.583 RESID 91 (S): H 8.221 8.221 7.534 0.687 RESID 92 (I): N 122.247 122.247 121.463 0.784 RESID 92 (I): HA 4.537 4.537 4.395 0.142 RESID 92 (I): C 174.059 174.059 176.170 -2.111 RESID 92 (I): CA 59.881 59.881 58.710 1.171 RESID 92 (I): CB 37.820 37.820 41.534 -3.714 RESID 92 (I): H 8.570 8.570 8.109 0.461 RESID 93 (T): N 116.069 116.069 118.555 -2.486 RESID 93 (T): HA 4.580 4.580 4.122 0.458 RESID 93 (T): C 175.049 175.049 175.895 -0.846 RESID 93 (T): CA 58.988 58.988 65.507 -6.519 RESID 93 (T): CB 71.362 71.362 69.078 2.284 RESID 93 (T): H 7.224 7.224 8.795 -1.571 RESID 94 (R): N 116.595 116.595 121.069 -4.474 RESID 94 (R): HA 3.077 3.077 4.047 -0.970 RESID 94 (R): C 175.076 175.076 174.891 0.185 RESID 94 (R): CA 57.119 57.119 57.988 -0.869 RESID 94 (R): CB 27.838 27.838 29.405 -1.567 RESID 94 (R): H 8.596 8.596 9.089 -0.493 RESID 95 (D): N 113.735 113.735 122.147 -8.412 RESID 95 (D): HA 4.765 4.765 4.618 0.147 RESID 95 (D): C 175.876 175.876 177.540 -1.664 RESID 95 (D): CA 53.156 53.156 53.535 -0.379 RESID 95 (D): CB 41.166 41.166 40.446 0.720 RESID 95 (D): H 7.607 7.607 7.830 -0.223 RESID 96 (C): N 116.012 116.012 123.842 -7.830 RESID 96 (C): C 174.361 174.361 176.684 -2.323 RESID 96 (C): CA 56.562 56.562 61.366 -4.804 RESID 96 (C): CB 29.416 29.416 27.889 1.527 RESID 96 (C): H 7.094 7.094 8.407 -1.313 RESID 97 (E): N 123.087 123.087 120.735 2.352 RESID 97 (E): C 178.748 178.748 178.666 0.082 RESID 97 (E): CA 59.912 59.912 59.083 0.829 RESID 97 (E): CB 29.195 29.195 29.252 -0.056 RESID 97 (E): H 9.003 9.003 8.039 0.964 RESID 98 (L): N 120.942 120.942 121.292 -0.350 RESID 98 (L): HA 3.614 3.614 4.085 -0.471 RESID 98 (L): C 177.796 177.796 178.464 -0.668 RESID 98 (L): CA 58.090 58.090 57.705 0.385 RESID 98 (L): CB 39.778 39.778 41.721 -1.943 RESID 98 (L): H 8.656 8.656 7.604 1.052 RESID 99 (Y): N 118.313 118.313 118.916 -0.603 RESID 99 (Y): C 177.077 177.077 178.520 -1.443 RESID 99 (Y): CA 62.622 62.622 62.148 0.474 RESID 99 (Y): CB 38.742 38.742 37.678 1.064 RESID 99 (Y): H 7.522 7.522 8.290 -0.768 RESID 100 (R): N 118.101 118.101 117.091 1.010 RESID 100 (R): C 178.616 178.616 178.964 -0.348 RESID 100 (R): CA 59.915 59.915 57.771 2.144 RESID 100 (R): CB 29.100 29.100 29.139 -0.039 RESID 100 (R): H 8.243 8.243 8.375 -0.132 RESID 101 (A): N 120.972 120.972 123.046 -2.074 RESID 101 (A): HA 4.145 4.145 4.248 -0.103 RESID 101 (A): C 181.359 181.359 180.134 1.225 RESID 101 (A): CA 55.057 55.057 55.079 -0.022 RESID 101 (A): CB 17.543 17.543 18.211 -0.668 RESID 101 (A): H 8.352 8.352 7.997 0.355 RESID 102 (L): N 115.683 115.683 119.602 -3.919 RESID 102 (L): HA 4.333 4.333 4.167 0.166 RESID 102 (L): C 178.583 178.583 179.493 -0.910 RESID 102 (L): CA 57.634 57.634 58.319 -0.685 RESID 102 (L): CB 41.716 41.716 41.621 0.095 RESID 102 (L): H 7.960 7.960 8.441 -0.481 RESID 103 (N): N 118.957 118.957 117.882 1.075 RESID 103 (N): C 177.470 177.470 178.014 -0.544 RESID 103 (N): CA 56.974 56.974 56.188 0.786 RESID 103 (N): CB 38.140 38.140 38.195 -0.055 RESID 103 (N): H 9.301 9.301 8.282 1.019 RESID 104 (M): N 113.763 113.763 119.557 -5.794 RESID 104 (M): CA 57.362 57.362 58.164 -0.802 RESID 104 (M): CB 31.895 31.895 32.185 -0.290 RESID 104 (M): H 8.332 8.332 8.053 0.279 RESID 105 (H): N 116.024 116.024 117.280 -1.256 RESID 105 (H): HA 3.764 3.764 4.251 -0.487 RESID 105 (H): C 176.939 176.939 177.625 -0.686 RESID 105 (H): CA 59.069 59.069 59.289 -0.220 RESID 105 (H): H 7.156 7.156 8.175 -1.019 RESID 106 (Y): N 113.161 113.161 117.917 -4.756 RESID 106 (Y): C 173.767 173.767 176.351 -2.584 RESID 106 (Y): CA 58.488 58.488 61.358 -2.870 RESID 106 (Y): CB 38.225 38.225 39.603 -1.378 RESID 106 (Y): H 7.204 7.204 8.130 -0.926 RESID 107 (N): N 118.875 118.875 115.079 3.796 RESID 107 (N): HA 3.922 3.922 4.912 -0.990 RESID 107 (N): C 175.815 175.815 174.968 0.847 RESID 107 (N): CA 51.233 51.233 52.803 -1.571 RESID 107 (N): CB 38.142 38.142 40.786 -2.644 RESID 107 (N): H 8.127 8.127 8.213 -0.086 RESID 108 (K): N 122.850 122.850 124.217 -1.367 RESID 108 (K): HA 3.954 3.954 4.197 -0.243 RESID 108 (K): C 177.586 177.586 176.925 0.661 RESID 108 (K): CA 59.749 59.749 58.336 1.413 RESID 108 (K): CB 31.498 31.498 32.388 -0.890 RESID 108 (K): H 7.772 7.772 8.792 -1.020 RESID 109 (A): N 118.054 118.054 119.915 -1.861 RESID 109 (A): HA 4.137 4.137 4.264 -0.127 RESID 109 (A): C 177.889 177.889 176.813 1.076 RESID 109 (A): CA 52.299 52.299 51.903 0.396 RESID 109 (A): CB 17.787 17.787 18.908 -1.121 RESID 109 (A): H 8.307 8.307 7.897 0.410 RESID 110 (N): N 115.542 115.542 117.733 -2.191 RESID 110 (N): HA 4.480 4.480 4.624 -0.144 RESID 110 (N): C 174.277 174.277 175.025 -0.748 RESID 110 (N): CA 53.504 53.504 53.742 -0.238 RESID 110 (N): CB 37.283 37.283 38.340 -1.057 RESID 110 (N): H 8.353 8.353 7.659 0.694 RESID 111 (D): N 114.692 114.692 125.205 -10.513 RESID 111 (D): HA 4.485 4.485 4.592 -0.107 RESID 111 (D): C 174.868 174.868 175.878 -1.010 RESID 111 (D): CA 53.227 53.227 53.924 -0.697 RESID 111 (D): CB 39.228 39.228 41.010 -1.782 RESID 111 (D): H 8.297 8.297 7.827 0.470 RESID 112 (F): N 120.927 120.927 117.818 3.109 RESID 112 (F): HA 4.752 4.752 4.572 0.180 RESID 112 (F): C 174.633 174.633 175.842 -1.209 RESID 112 (F): CA 56.346 56.346 57.310 -0.964 RESID 112 (F): H 7.784 7.784 7.538 0.246 RESID 113 (E): N 128.111 128.111 119.322 8.789 RESID 113 (E): HA 4.011 4.011 4.509 -0.498 RESID 113 (E): C 173.502 173.502 175.497 -1.995 RESID 113 (E): CA 55.100 55.100 57.463 -2.363 RESID 113 (E): H 7.752 7.752 8.850 -1.098 RESID 114 (V): N 129.326 129.326 111.626 17.700 RESID 114 (V): HA 3.241 3.241 3.846 -0.605 RESID 114 (V): CA 60.838 60.838 61.411 -0.573 RESID 114 (V): CB 32.609 32.609 30.501 2.108 RESID 114 (V): H 8.008 8.008 7.718 0.290 RESID 115 (P): HA 4.429 4.429 4.562 -0.133 RESID 115 (P): C 177.421 177.421 178.059 -0.638 RESID 115 (P): CA 61.882 61.882 62.783 -0.901 RESID 115 (P): CB 30.974 30.974 32.758 -1.784 RESID 116 (E): N 123.936 123.936 122.261 1.675 RESID 116 (E): C 179.034 179.034 178.916 0.118 RESID 116 (E): CA 58.913 58.913 59.974 -1.060 RESID 116 (E): CB 28.378 28.378 29.417 -1.039 RESID 116 (E): H 8.757 8.757 8.827 -0.070 RESID 117 (R): N 116.943 116.943 120.123 -3.180 RESID 117 (R): C 177.570 177.570 178.053 -0.483 RESID 117 (R): CA 57.033 57.033 59.150 -2.117 RESID 117 (R): CB 28.172 28.172 29.606 -1.434 RESID 117 (R): H 8.733 8.733 8.469 0.264 RESID 118 (F): N 117.528 117.528 119.536 -2.008 RESID 118 (F): HA 4.137 4.137 3.743 0.394 RESID 118 (F): C 176.992 176.992 177.192 -0.200 RESID 118 (F): CA 61.627 61.627 60.697 0.930 RESID 118 (F): CB 37.386 37.386 38.126 -0.740 RESID 118 (F): H 7.606 7.606 7.503 0.103 RESID 119 (L): N 118.483 118.483 118.852 -0.369 RESID 119 (L): HA 3.684 3.684 3.664 0.020 RESID 119 (L): C 178.802 178.802 178.860 -0.058 RESID 119 (L): CA 59.875 59.875 57.130 2.745 RESID 119 (L): CB 39.453 39.453 40.187 -0.734 RESID 119 (L): H 7.248 7.248 7.536 -0.288 RESID 120 (E): N 117.870 117.870 120.921 -3.051 RESID 120 (E): C 179.932 179.932 179.261 0.671 RESID 120 (E): CA 59.150 59.150 59.676 -0.526 RESID 120 (E): CB 28.878 28.878 29.709 -0.831 RESID 120 (E): H 7.423 7.423 8.026 -0.603 RESID 121 (V): N 120.777 120.777 119.641 1.136 RESID 121 (V): HA 3.545 3.545 3.461 0.084 RESID 121 (V): C 179.302 179.302 177.805 1.497 RESID 121 (V): CA 66.875 66.875 66.126 0.749 RESID 121 (V): CB 30.823 30.823 31.518 -0.695 RESID 121 (V): H 8.313 8.313 7.928 0.385 RESID 122 (A): N 127.029 127.029 121.271 5.758 RESID 122 (A): HA 4.251 4.251 3.744 0.507 RESID 122 (A): C 178.366 178.366 179.275 -0.909 RESID 122 (A): CA 54.748 54.748 55.284 -0.536 RESID 122 (A): CB 16.565 16.565 17.797 -1.232 RESID 122 (A): H 8.896 8.896 7.731 1.165 RESID 123 (Q): N 119.887 119.887 118.215 1.672 RESID 123 (Q): C 177.908 177.908 178.490 -0.582 RESID 123 (Q): CA 60.671 60.671 58.361 2.309 RESID 123 (Q): H 8.349 8.349 7.898 0.451 RESID 124 (I): N 120.632 120.632 121.219 -0.587 RESID 124 (I): HA 3.651 3.651 3.693 -0.042 RESID 124 (I): C 178.703 178.703 178.096 0.607 RESID 124 (I): CA 65.945 65.945 65.061 0.884 RESID 124 (I): H 8.204 8.204 8.146 0.058 RESID 125 (T): N 115.084 115.084 116.022 -0.938 RESID 125 (T): C 175.568 175.568 176.303 -0.735 RESID 125 (T): CA 67.872 67.872 66.459 1.413 RESID 125 (T): H 8.399 8.399 8.064 0.335 RESID 126 (L): N 125.011 125.011 122.662 2.349 RESID 126 (L): HA 4.085 4.085 4.435 -0.350 RESID 126 (L): C 178.559 178.559 178.194 0.365 RESID 126 (L): CA 58.843 58.843 58.349 0.494 RESID 126 (L): CB 41.421 41.421 41.948 -0.527 RESID 126 (L): H 8.728 8.728 8.143 0.585 RESID 127 (R): N 117.076 117.076 118.707 -1.631 RESID 127 (R): HA 3.929 3.929 4.046 -0.117 RESID 127 (R): C 177.984 177.984 178.530 -0.546 RESID 127 (R): CA 60.685 60.685 59.634 1.051 RESID 127 (R): CB 28.079 28.079 30.069 -1.990 RESID 127 (R): H 8.213 8.213 8.061 0.152 RESID 128 (E): N 118.617 118.617 120.631 -2.014 RESID 128 (E): HA 4.147 4.147 4.099 0.048 RESID 128 (E): C 181.150 181.150 178.689 2.461 RESID 128 (E): CA 59.508 59.508 59.065 0.443 RESID 128 (E): H 8.478 8.478 8.084 0.394 RESID 129 (F): N 119.267 119.267 119.271 -0.004 RESID 129 (F): HA 4.104 4.104 4.358 -0.254 RESID 129 (F): C 177.170 177.170 178.033 -0.863 RESID 129 (F): CA 63.694 63.694 61.238 2.456 RESID 129 (F): H 8.570 8.570 8.083 0.487 RESID 130 (F): N 118.739 118.739 119.270 -0.531 RESID 130 (F): HA 3.884 3.884 3.995 -0.111 RESID 130 (F): C 175.860 175.860 177.201 -1.341 RESID 130 (F): CA 62.819 62.819 62.346 0.473 RESID 130 (F): H 8.740 8.740 8.859 -0.119 RESID 131 (N): N 116.028 116.028 117.852 -1.824 RESID 131 (N): HA 4.373 4.373 4.287 0.086 RESID 131 (N): C 178.228 178.228 177.704 0.524 RESID 131 (N): CA 55.150 55.150 56.293 -1.143 RESID 131 (N): H 8.864 8.864 8.395 0.469 RESID 132 (A): N 120.922 120.922 122.688 -1.766 RESID 132 (A): HA 4.020 4.020 4.226 -0.206 RESID 132 (A): C 178.515 178.515 179.798 -1.283 RESID 132 (A): CA 54.924 54.924 54.877 0.047 RESID 132 (A): CB 18.441 18.441 18.548 -0.107 RESID 132 (A): H 7.745 7.745 8.068 -0.323 RESID 133 (I): N 118.200 118.200 119.995 -1.795 RESID 133 (I): HA 3.235 3.235 3.957 -0.722 RESID 133 (I): C 180.606 180.606 177.477 3.129 RESID 133 (I): CA 65.215 65.215 65.209 0.006 RESID 133 (I): CB 38.291 38.291 38.171 0.120 RESID 133 (I): H 7.999 7.999 8.120 -0.121 RESID 134 (I): N 122.564 122.564 118.882 3.682 RESID 134 (I): HA 3.788 3.788 3.799 -0.011 RESID 134 (I): C 177.215 177.215 177.376 -0.161 RESID 134 (I): CA 63.584 63.584 63.181 0.403 RESID 134 (I): CB 35.636 35.636 37.945 -2.309 RESID 134 (I): H 8.670 8.670 7.952 0.718 RESID 135 (A): N 119.989 119.989 120.341 -0.352 RESID 135 (A): HA 4.357 4.357 4.136 0.221 RESID 135 (A): C 177.786 177.786 178.136 -0.350 RESID 135 (A): CA 51.521 51.521 54.118 -2.597 RESID 135 (A): CB 18.839 18.839 19.492 -0.653 RESID 135 (A): H 6.898 6.898 8.037 -1.139 RESID 136 (G): N 107.682 107.682 104.254 3.428 RESID 136 (G): C 176.324 176.324 174.779 1.545 RESID 136 (G): CA 45.469 45.469 45.044 0.426 RESID 136 (G): H 7.913 7.913 7.772 0.141 RESID 137 (K): N 117.213 117.213 118.809 -1.596 RESID 137 (K): HA 4.004 4.004 4.120 -0.116 RESID 137 (K): C 176.616 176.616 174.387 2.229 RESID 137 (K): CA 57.499 57.499 58.660 -1.161 RESID 137 (K): CB 30.927 30.927 31.672 -0.744 RESID 137 (K): H 8.312 8.312 8.625 -0.313 RESID 138 (D): N 113.545 113.545 119.277 -5.732 RESID 138 (D): HA 3.061 3.061 4.869 -1.808 RESID 138 (D): C 174.698 174.698 175.887 -1.189 RESID 138 (D): CA 53.694 53.694 54.285 -0.591 RESID 138 (D): CB 36.008 36.008 40.639 -4.631 RESID 138 (D): H 8.465 8.465 8.253 0.212 RESID 139 (V): N 115.191 115.191 121.677 -6.486 RESID 139 (V): HA 3.886 3.886 4.248 -0.362 RESID 139 (V): C 175.889 175.889 175.344 0.545 RESID 139 (V): CA 62.793 62.793 62.458 0.335 RESID 139 (V): CB 30.662 30.662 33.643 -2.981 RESID 139 (V): H 6.610 6.610 8.731 -2.121 RESID 140 (D): N 123.363 123.363 118.040 5.323 RESID 140 (D): C 175.234 175.234 174.464 0.770 RESID 140 (D): CA 50.221 50.221 54.028 -3.807 RESID 140 (D): CB 42.254 42.254 41.516 0.738 RESID 140 (D): H 7.553 7.553 7.812 -0.259 RESID 141 (P): HA 4.682 4.682 4.550 0.132 RESID 141 (P): C 178.678 178.678 177.348 1.330 RESID 141 (P): CA 64.532 64.532 63.883 0.649 RESID 141 (P): CB 31.331 31.331 32.029 -0.698 RESID 142 (S): N 114.421 114.421 114.036 0.385 RESID 142 (S): HA 4.565 4.565 4.420 0.145 RESID 142 (S): C 176.524 176.524 175.556 0.968 RESID 142 (S): CA 58.711 58.711 59.275 -0.564 RESID 142 (S): CB 62.783 62.783 62.145 0.638 RESID 142 (S): H 8.703 8.703 8.489 0.214 RESID 143 (W): N 123.598 123.598 123.136 0.462 RESID 143 (W): HA 4.136 4.136 4.154 -0.018 RESID 143 (W): C 177.113 177.113 177.500 -0.387 RESID 143 (W): CA 59.803 59.803 62.370 -2.567 RESID 143 (W): CB 26.364 26.364 29.478 -3.114 RESID 143 (W): H 8.374 8.374 7.596 0.778 RESID 144 (K): N 119.293 119.293 116.376 2.917 RESID 144 (K): HA 2.719 2.719 3.970 -1.251 RESID 144 (K): C 177.243 177.243 178.523 -1.280 RESID 144 (K): CA 58.851 58.851 60.057 -1.206 RESID 144 (K): CB 29.373 29.373 31.746 -2.373 RESID 144 (K): H 7.196 7.196 8.826 -1.630 RESID 145 (K): N 116.440 116.440 118.485 -2.045 RESID 145 (K): HA 3.490 3.490 4.165 -0.675 RESID 145 (K): C 179.149 179.149 178.492 0.657 RESID 145 (K): CA 59.271 59.271 59.059 0.212 RESID 145 (K): CB 30.521 30.521 31.248 -0.727 RESID 145 (K): H 7.389 7.389 8.182 -0.793 RESID 146 (A): N 118.582 118.582 123.258 -4.676 RESID 146 (A): HA 3.932 3.932 4.084 -0.152 RESID 146 (A): C 179.968 179.968 179.505 0.463 RESID 146 (A): CA 54.241 54.241 54.717 -0.475 RESID 146 (A): CB 17.689 17.689 18.229 -0.540 RESID 146 (A): H 7.112 7.112 8.008 -0.896 RESID 147 (I): N 118.537 118.537 119.297 -0.760 RESID 147 (I): HA 3.642 3.642 3.480 0.162 RESID 147 (I): C 178.919 178.919 177.950 0.969 RESID 147 (I): CA 64.418 64.418 63.576 0.842 RESID 147 (I): CB 36.519 36.519 36.218 0.301 RESID 147 (I): H 6.734 6.734 7.748 -1.014 RESID 148 (Y): N 121.033 121.033 117.993 3.040 RESID 148 (Y): HA 4.489 4.489 3.990 0.499 RESID 148 (Y): C 178.348 178.348 178.382 -0.034 RESID 148 (Y): CA 57.389 57.389 59.407 -2.018 RESID 148 (Y): CB 35.280 35.280 36.928 -1.648 RESID 148 (Y): H 8.126 8.126 7.952 0.174 RESID 149 (K): N 114.484 114.484 120.429 -5.945 RESID 149 (K): C 178.051 178.051 178.500 -0.449 RESID 149 (K): CA 59.036 59.036 59.257 -0.221 RESID 149 (K): CB 31.575 31.575 32.270 -0.695 RESID 149 (K): H 7.364 7.364 7.792 -0.428 RESID 150 (V): N 117.812 117.812 115.659 2.153 RESID 150 (V): HA 3.770 3.770 3.778 -0.008 RESID 150 (V): C 178.786 178.786 177.013 1.773 RESID 150 (V): CA 65.070 65.070 65.189 -0.119 RESID 150 (V): CB 29.515 29.515 31.491 -1.976 RESID 150 (V): H 7.254 7.254 7.693 -0.439 RESID 151 (I): N 117.884 117.884 112.330 5.554 RESID 151 (I): C 180.539 180.539 177.033 3.506 RESID 151 (I): CA 61.490 61.490 61.834 -0.344 RESID 151 (I): CB 33.994 33.994 38.275 -4.281 RESID 151 (I): H 8.154 8.154 7.685 0.469 RESID 152 (C): N 118.649 118.649 121.780 -3.131 RESID 152 (C): HA 4.153 4.153 4.750 -0.597 RESID 152 (C): C 174.888 174.888 176.893 -2.005 RESID 152 (C): CA 61.052 61.052 60.179 0.873 RESID 152 (C): CB 36.364 36.364 28.258 8.106 RESID 152 (C): H 8.711 8.711 8.033 0.678 RESID 153 (K): N 118.498 118.498 120.287 -1.789 RESID 153 (K): C 177.389 177.389 177.256 0.133 RESID 153 (K): CA 56.243 56.243 58.693 -2.450 RESID 153 (K): CB 31.343 31.343 31.703 -0.360 RESID 153 (K): H 6.782 6.782 7.920 -1.138 RESID 154 (L): N 117.318 117.318 117.505 -0.187 RESID 154 (L): HA 4.576 4.576 4.235 0.341 RESID 154 (L): C 177.161 177.161 176.858 0.303 RESID 154 (L): CA 53.782 53.782 55.297 -1.516 RESID 154 (L): CB 40.881 40.881 41.967 -1.086 RESID 154 (L): H 7.616 7.616 7.319 0.297 RESID 155 (D): N 121.564 121.564 119.038 2.526 RESID 155 (D): C 177.094 177.094 176.610 0.484 RESID 155 (D): CA 55.732 55.732 54.378 1.354 RESID 155 (D): CB 40.139 40.139 41.322 -1.183 RESID 155 (D): H 7.582 7.582 7.572 0.010 RESID 156 (S): N 117.352 117.352 116.321 1.031 RESID 156 (S): HA 4.818 4.818 4.566 0.252 RESID 156 (S): C 173.409 173.409 174.143 -0.734 RESID 156 (S): CA 57.073 57.073 57.997 -0.924 RESID 156 (S): CB 65.150 65.150 62.404 2.745 RESID 156 (S): H 8.846 8.846 8.566 0.280 RESID 157 (E): N 120.688 120.688 118.423 2.265 RESID 157 (E): HA 4.038 4.038 3.953 0.085 RESID 157 (E): C 176.332 176.332 174.767 1.565 RESID 157 (E): CA 56.464 56.464 58.994 -2.530 RESID 157 (E): CB 29.206 29.206 28.757 0.449 RESID 157 (E): H 8.356 8.356 8.535 -0.179 RESID 158 (V): N 126.906 126.906 113.790 13.116 RESID 158 (V): HA 3.449 3.449 4.438 -0.989 RESID 158 (V): C 176.382 176.382 173.577 2.805 RESID 158 (V): CA 59.584 59.584 58.664 0.920 RESID 158 (V): CB 31.160 31.160 33.419 -2.259 RESID 158 (V): H 8.561 8.561 7.399 1.162 RESID 159 (P): HA 4.403 4.403 4.515 -0.112 RESID 159 (P): C 176.757 176.757 176.779 -0.022 RESID 159 (P): CA 63.845 63.845 62.628 1.217 RESID 159 (P): CB 32.106 32.106 32.508 -0.402 RESID 160 (E): N 122.904 122.904 120.102 2.802 RESID 160 (E): HA 4.008 4.008 4.084 -0.076 RESID 160 (E): C 179.132 179.132 176.814 2.318 RESID 160 (E): CA 59.407 59.407 58.516 0.891 RESID 160 (E): CB 28.991 28.991 30.162 -1.171 RESID 160 (E): H 8.650 8.650 8.366 0.284 RESID 161 (I): N 119.782 119.782 114.692 5.090 RESID 161 (I): HA 4.146 4.146 4.450 -0.304 RESID 161 (I): C 176.176 176.176 174.328 1.848 RESID 161 (I): CA 62.034 62.034 60.760 1.274 RESID 161 (I): CB 37.113 37.113 39.622 -2.509 RESID 161 (I): H 8.448 8.448 7.542 0.906 RESID 162 (F): N 117.594 117.594 125.242 -7.648 RESID 162 (F): C 176.115 176.115 176.796 -0.681 RESID 162 (F): CA 61.009 61.009 59.572 1.437 RESID 162 (F): CB 38.394 38.394 39.160 -0.766 RESID 162 (F): H 8.145 8.145 8.779 -0.634 RESID 163 (K): N 116.083 116.083 119.959 -3.876 RESID 163 (K): C 178.196 178.196 176.619 1.577 RESID 163 (K): CA 58.136 58.136 58.260 -0.124 RESID 163 (K): CB 31.694 31.694 32.991 -1.297 RESID 163 (K): H 8.232 8.232 7.965 0.267 RESID 164 (S): N 113.680 113.680 112.863 0.817 RESID 164 (S): CA 55.205 55.205 56.421 -1.216 RESID 164 (S): CB 63.265 63.265 64.010 -0.745 RESID 164 (S): H 7.708 7.708 7.795 -0.087 RESID 165 (P): HA 4.580 4.580 4.142 0.438 RESID 165 (P): C 177.541 177.541 176.816 0.725 RESID 165 (P): CA 63.950 63.950 64.332 -0.382 RESID 165 (P): CB 30.686 30.686 31.854 -1.168 RESID 166 (N): N 116.304 116.304 116.398 -0.094 RESID 166 (N): HA 5.029 5.029 4.221 0.808 RESID 166 (N): C 175.811 175.811 176.533 -0.722 RESID 166 (N): CA 51.962 51.962 56.262 -4.300 RESID 166 (N): CB 37.915 37.915 36.975 0.940 RESID 166 (N): H 8.216 8.216 8.963 -0.747 RESID 167 (C): N 116.078 116.078 120.473 -4.395 RESID 167 (C): HA 4.011 4.011 4.470 -0.459 RESID 167 (C): C 175.057 175.057 176.123 -1.066 RESID 167 (C): CA 59.816 59.816 59.824 -0.008 RESID 167 (C): CB 27.446 27.446 26.754 0.692 RESID 167 (C): H 7.246 7.246 7.816 -0.570 RESID 168 (L): N 120.082 120.082 121.811 -1.729 RESID 168 (L): HA 3.880 3.880 4.099 -0.219 RESID 168 (L): C 178.541 178.541 177.952 0.589 RESID 168 (L): CA 57.734 57.734 56.858 0.876 RESID 168 (L): CB 38.825 38.825 40.003 -1.178 RESID 168 (L): H 8.451 8.451 8.013 0.438 RESID 169 (Q): N 116.700 116.700 119.125 -2.425 RESID 169 (Q): HA 4.064 4.064 3.927 0.137 RESID 169 (Q): C 177.378 177.378 177.301 0.077 RESID 169 (Q): CA 57.675 57.675 58.869 -1.194 RESID 169 (Q): CB 27.710 27.710 28.486 -0.776 RESID 169 (Q): H 7.665 7.665 7.627 0.038 RESID 170 (E): N 116.701 116.701 116.346 0.355 RESID 170 (E): HA 4.214 4.214 4.246 -0.032 RESID 170 (E): C 177.730 177.730 178.195 -0.465 RESID 170 (E): CA 56.899 56.899 57.550 -0.651 RESID 170 (E): H 7.405 7.405 7.855 -0.450 RESID 171 (L): N 118.021 118.021 113.839 4.182 RESID 171 (L): HA 4.209 4.209 4.644 -0.435 RESID 171 (L): C 177.005 177.005 177.477 -0.472 RESID 171 (L): CA 55.870 55.870 54.176 1.694 RESID 171 (L): CB 43.680 43.680 42.468 1.212 RESID 171 (L): H 7.823 7.823 7.436 0.387 RESID 172 (L): N 117.580 117.580 122.891 -5.311 RESID 172 (L): HA 4.571 4.571 4.422 0.149 RESID 172 (L): C 176.411 176.411 175.798 0.613 RESID 172 (L): CA 53.972 53.972 54.129 -0.157 RESID 172 (L): CB 40.483 40.483 41.498 -1.015 RESID 172 (L): H 7.306 7.306 7.476 -0.170 RESID 173 (H): N 123.310 123.310 126.820 -3.510 RESID 173 (H): C 179.022 179.022 174.973 4.049 RESID 173 (H): CA 56.693 56.693 56.007 0.686 RESID 173 (H): CB 29.371 29.371 29.583 -0.212 RESID 173 (H): H 8.028 8.028 8.770 -0.742 N HA C CA CB H RESID 13 (M): -3.820 ----- 0.798 0.536 1.569 -0.004 RESID 14 (Q): -3.650 -0.233 0.822 0.589 -2.804 -0.069 RESID 15 (E): 1.361 ----- -0.707 -0.359 -1.201 -0.097 RESID 16 (G): 1.827 ----- -0.738 -0.593 ----- -0.238 RESID 17 (L): -4.216 ----- 0.270 -1.096 0.401 0.118 RESID 18 (S): 5.760 ----- ----- -0.022 1.720 3.192 RESID 19 (P): ----- ----- -1.765 ----- ----- ----- RESID 20 (N): 3.698 ----- ----- ----- ----- -0.587 RESID 25 (A): ----- ----- ----- ----- -0.496 ----- RESID 26 (K): -0.941 ----- ----- -3.115 ----- -0.979 RESID 31 (Y): ----- 0.041 -1.899 3.090 ----- ----- RESID 32 (T): -3.623 0.031 -4.314 -7.381 -0.219 -0.036 RESID 33 (R): 6.823 ----- 0.422 -1.129 -2.775 0.692 RESID 34 (Y): 2.708 ----- ----- -3.059 ----- 0.700 RESID 35 (P): ----- ----- 0.167 ----- ----- ----- RESID 36 (S): -5.065 ----- 2.784 2.910 ----- -0.021 RESID 37 (S): -0.661 ----- 1.124 0.147 5.465 -0.293 RESID 38 (N): -5.690 -0.183 0.245 0.123 -0.776 0.804 RESID 39 (M): 2.311 0.607 0.858 0.114 -0.321 0.241 RESID 40 (L): -2.708 0.054 0.249 0.120 -1.696 0.002 RESID 41 (K): 1.075 -0.382 0.311 0.220 -0.865 -0.293 RESID 42 (T): -2.892 -0.047 0.076 -1.233 -0.779 -0.388 RESID 43 (Y): -1.150 -0.214 -3.576 3.032 0.005 0.292 RESID 44 (F): 1.224 -0.314 -0.039 1.180 0.004 -0.252 RESID 45 (S): -3.700 -0.006 -1.157 -0.164 -0.623 0.048 RESID 46 (D): -0.523 0.032 -2.160 -1.358 -1.175 1.148 RESID 47 (V): 1.508 0.262 -0.889 -3.392 0.214 0.704 RESID 48 (K): 8.423 0.604 0.053 -1.462 0.152 0.536 RESID 49 (F): 5.394 -0.574 -0.558 2.545 -0.953 0.769 RESID 50 (N): -3.110 ----- 1.450 -0.276 ----- -1.110 RESID 51 (R): -0.555 ----- ----- -0.167 ----- -1.062 RESID 52 (C): 3.489 -0.082 1.113 0.407 ----- -0.615 RESID 53 (I): 3.751 -0.079 0.191 0.492 0.356 0.304 RESID 54 (T): ----- ----- -0.821 0.158 ----- ----- RESID 55 (S): -4.046 ----- ----- ----- ----- -0.168 RESID 56 (Q): ----- ----- 2.104 ----- ----- ----- RESID 57 (L): -3.804 1.537 0.706 -2.028 -4.394 0.781 RESID 58 (I): 3.809 1.279 -0.650 -3.117 -6.814 0.107 RESID 59 (K): 1.146 ----- -1.421 -1.810 7.052 -0.284 RESID 60 (W): -2.212 -0.259 -0.370 0.784 3.529 -0.308 RESID 61 (F): 1.703 -0.001 ----- 0.741 ----- -0.653 RESID 62 (S): 5.635 ----- 1.079 -5.852 ----- 0.583 RESID 63 (N): -4.923 ----- -0.833 3.917 ----- 0.073 RESID 64 (F): -6.789 ----- ----- -3.622 ----- -1.080 RESID 65 (R): -2.389 ----- ----- 0.124 ----- -0.389 RESID 66 (E): 0.817 0.489 -4.163 -0.018 ----- -0.892 RESID 67 (F): -7.171 ----- -2.624 -0.928 ----- -1.284 RESID 68 (Y): -1.056 ----- -1.863 2.492 ----- -1.518 RESID 69 (Y): -5.004 -0.486 2.286 -0.663 ----- 0.667 RESID 70 (I): 5.698 0.375 1.196 0.935 -1.387 -0.008 RESID 71 (Q): -0.741 0.049 -0.109 -0.428 ----- -0.496 RESID 72 (M): -1.560 -0.150 -1.123 -0.603 ----- -0.418 RESID 73 (E): -2.312 0.463 -0.918 0.925 ----- -0.631 RESID 74 (K): -0.176 -0.057 0.466 1.036 ----- 0.289 RESID 75 (Y): -1.277 -0.137 0.680 3.600 ----- 0.495 RESID 76 (A): 2.746 0.071 -0.516 0.741 0.080 0.246 RESID 77 (R): -1.946 -0.049 0.967 1.736 ----- 0.333 RESID 78 (Q): -0.716 -0.178 -0.735 -0.232 -0.967 -0.233 RESID 79 (A): -2.039 0.185 0.099 -0.275 -1.536 -0.145 RESID 80 (I): -0.063 0.244 3.045 -0.021 -0.584 -0.305 RESID 81 (N): 3.792 -0.073 -0.514 0.266 -1.024 0.293 RESID 82 (D): 1.715 0.034 -0.498 0.192 -1.696 0.165 RESID 83 (G): 0.678 ----- -0.036 0.299 ----- -0.265 RESID 84 (V): 2.150 -0.232 1.678 0.936 -2.177 0.561 RESID 85 (T): -0.730 -0.184 0.435 0.658 0.399 0.648 RESID 86 (S): -0.793 0.436 -0.698 -1.781 -0.679 -0.166 RESID 87 (T): 1.177 0.140 0.826 0.160 -0.667 0.322 RESID 88 (E): -1.103 -0.232 0.267 -0.138 -0.653 -0.384 RESID 89 (E): -2.178 -0.113 -1.304 -0.758 -1.167 -0.226 RESID 90 (L): 0.956 0.349 -2.140 -2.981 -2.409 -0.108 RESID 91 (S): 7.643 0.186 0.927 -1.734 0.583 0.687 RESID 92 (I): 0.784 0.142 -2.111 1.171 -3.714 0.461 RESID 93 (T): -2.486 0.458 -0.846 -6.519 2.284 -1.571 RESID 94 (R): -4.474 -0.970 0.185 -0.869 -1.567 -0.493 RESID 95 (D): -8.412 0.147 -1.664 -0.379 0.720 -0.223 RESID 96 (C): -7.830 ----- -2.323 -4.804 1.527 -1.313 RESID 97 (E): 2.352 ----- 0.082 0.829 -0.056 0.964 RESID 98 (L): -0.350 -0.471 -0.668 0.385 -1.943 1.052 RESID 99 (Y): -0.603 ----- -1.443 0.474 1.064 -0.768 RESID 100 (R): 1.010 ----- -0.348 2.144 -0.039 -0.132 RESID 101 (A): -2.074 -0.103 1.225 -0.022 -0.668 0.355 RESID 102 (L): -3.919 0.166 -0.910 -0.685 0.095 -0.481 RESID 103 (N): 1.075 ----- -0.544 0.786 -0.055 1.019 RESID 104 (M): -5.794 ----- ----- -0.802 -0.290 0.279 RESID 105 (H): -1.256 -0.487 -0.686 -0.220 ----- -1.019 RESID 106 (Y): -4.756 ----- -2.584 -2.870 -1.378 -0.926 RESID 107 (N): 3.796 -0.990 0.847 -1.571 -2.644 -0.086 RESID 108 (K): -1.367 -0.243 0.661 1.413 -0.890 -1.020 RESID 109 (A): -1.861 -0.127 1.076 0.396 -1.121 0.410 RESID 110 (N): -2.191 -0.144 -0.748 -0.238 -1.057 0.694 RESID 111 (D): -10.513 -0.107 -1.010 -0.697 -1.782 0.470 RESID 112 (F): 3.109 0.180 -1.209 -0.964 ----- 0.246 RESID 113 (E): 8.789 -0.498 -1.995 -2.363 ----- -1.098 RESID 114 (V): 17.700 -0.605 ----- -0.573 2.108 0.290 RESID 115 (P): ----- -0.133 -0.638 -0.901 -1.784 ----- RESID 116 (E): 1.675 ----- 0.118 -1.060 -1.039 -0.070 RESID 117 (R): -3.180 ----- -0.483 -2.117 -1.434 0.264 RESID 118 (F): -2.008 0.394 -0.200 0.930 -0.740 0.103 RESID 119 (L): -0.369 0.020 -0.058 2.745 -0.734 -0.288 RESID 120 (E): -3.051 ----- 0.671 -0.526 -0.831 -0.603 RESID 121 (V): 1.136 0.084 1.497 0.749 -0.695 0.385 RESID 122 (A): 5.758 0.507 -0.909 -0.536 -1.232 1.165 RESID 123 (Q): 1.672 ----- -0.582 2.309 ----- 0.451 RESID 124 (I): -0.587 -0.042 0.607 0.884 ----- 0.058 RESID 125 (T): -0.938 ----- -0.735 1.413 ----- 0.335 RESID 126 (L): 2.349 -0.350 0.365 0.494 -0.527 0.585 RESID 127 (R): -1.631 -0.117 -0.546 1.051 -1.990 0.152 RESID 128 (E): -2.014 0.048 2.461 0.443 ----- 0.394 RESID 129 (F): -0.004 -0.254 -0.863 2.456 ----- 0.487 RESID 130 (F): -0.531 -0.111 -1.341 0.473 ----- -0.119 RESID 131 (N): -1.824 0.086 0.524 -1.143 ----- 0.469 RESID 132 (A): -1.766 -0.206 -1.283 0.047 -0.107 -0.323 RESID 133 (I): -1.795 -0.722 3.129 0.006 0.120 -0.121 RESID 134 (I): 3.682 -0.011 -0.161 0.403 -2.309 0.718 RESID 135 (A): -0.352 0.221 -0.350 -2.597 -0.653 -1.139 RESID 136 (G): 3.428 ----- 1.545 0.426 ----- 0.141 RESID 137 (K): -1.596 -0.116 2.229 -1.161 -0.744 -0.313 RESID 138 (D): -5.732 -1.808 -1.189 -0.591 -4.631 0.212 RESID 139 (V): -6.486 -0.362 0.545 0.335 -2.981 -2.121 RESID 140 (D): 5.323 ----- 0.770 -3.807 0.738 -0.259 RESID 141 (P): ----- 0.132 1.330 0.649 -0.698 ----- RESID 142 (S): 0.385 0.145 0.968 -0.564 0.638 0.214 RESID 143 (W): 0.462 -0.018 -0.387 -2.567 -3.114 0.778 RESID 144 (K): 2.917 -1.251 -1.280 -1.206 -2.373 -1.630 RESID 145 (K): -2.045 -0.675 0.657 0.212 -0.727 -0.793 RESID 146 (A): -4.676 -0.152 0.463 -0.475 -0.540 -0.896 RESID 147 (I): -0.760 0.162 0.969 0.842 0.301 -1.014 RESID 148 (Y): 3.040 0.499 -0.034 -2.018 -1.648 0.174 RESID 149 (K): -5.945 ----- -0.449 -0.221 -0.695 -0.428 RESID 150 (V): 2.153 -0.008 1.773 -0.119 -1.976 -0.439 RESID 151 (I): 5.554 ----- 3.506 -0.344 -4.281 0.469 RESID 152 (C): -3.131 -0.597 -2.005 0.873 8.106 0.678 RESID 153 (K): -1.789 ----- 0.133 -2.450 -0.360 -1.138 RESID 154 (L): -0.187 0.341 0.303 -1.516 -1.086 0.297 RESID 155 (D): 2.526 ----- 0.484 1.354 -1.183 0.010 RESID 156 (S): 1.031 0.252 -0.734 -0.924 2.745 0.280 RESID 157 (E): 2.265 0.085 1.565 -2.530 0.449 -0.179 RESID 158 (V): 13.116 -0.989 2.805 0.920 -2.259 1.162 RESID 159 (P): ----- -0.112 -0.022 1.217 -0.402 ----- RESID 160 (E): 2.802 -0.076 2.318 0.891 -1.171 0.284 RESID 161 (I): 5.090 -0.304 1.848 1.274 -2.509 0.906 RESID 162 (F): -7.648 ----- -0.681 1.437 -0.766 -0.634 RESID 163 (K): -3.876 ----- 1.577 -0.124 -1.297 0.267 RESID 164 (S): 0.817 ----- ----- -1.216 -0.745 -0.087 RESID 165 (P): ----- 0.438 0.725 -0.382 -1.168 ----- RESID 166 (N): -0.094 0.808 -0.722 -4.300 0.940 -0.747 RESID 167 (C): -4.395 -0.459 -1.066 -0.008 0.692 -0.570 RESID 168 (L): -1.729 -0.219 0.589 0.876 -1.178 0.438 RESID 169 (Q): -2.425 0.137 0.077 -1.194 -0.776 0.038 RESID 170 (E): 0.355 -0.032 -0.465 -0.651 ----- -0.450 RESID 171 (L): 4.182 -0.435 -0.472 1.694 1.212 0.387 RESID 172 (L): -5.311 0.149 0.613 -0.157 -1.015 -0.170 RESID 173 (H): -3.510 ----- 4.049 0.686 -0.212 -0.742 DATA CS_STAT_INFO N RMS: 3.993 ppm Count: 144 Average Difference: 0.246 +/- 4.000 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 104 Average Difference: 0.053 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 1.387 ppm Count: 141 Average Difference: 0.016 +/- 1.392 ppm DATA CS_STAT_INFO CA RMS: 1.789 ppm Count: 148 Average Difference: 0.276 +/- 1.774 ppm DATA CS_STAT_INFO CB RMS: 2.015 ppm Count: 112 Average Difference: 0.605 +/- 1.930 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 144 Average Difference: 0.041 +/- 0.687 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 12 (A): N 125.167 125.167 126.677 -1.510 RESID 12 (A): C 177.566 177.566 176.208 1.358 RESID 12 (A): CA 52.067 52.067 50.917 1.149 RESID 12 (A): CB 18.456 18.456 20.631 -2.175 RESID 12 (A): H 8.311 8.311 8.598 -0.286 RESID 13 (M): N 119.278 119.278 120.634 -1.356 RESID 13 (M): C 176.325 176.325 176.678 -0.353 RESID 13 (M): CA 54.992 54.992 53.952 1.040 RESID 13 (M): CB 32.308 32.308 32.625 -0.317 RESID 13 (M): H 8.269 8.269 8.273 -0.004 RESID 14 (Q): N 120.869 120.869 122.154 -1.285 RESID 14 (Q): HA 4.399 4.399 4.270 0.129 RESID 14 (Q): C 175.644 175.644 175.036 0.608 RESID 14 (Q): CA 55.139 55.139 56.691 -1.552 RESID 14 (Q): CB 29.051 29.051 28.927 0.124 RESID 14 (Q): H 8.501 8.501 8.363 0.138 RESID 15 (E): N 122.042 122.042 122.720 -0.678 RESID 15 (E): C 176.242 176.242 175.721 0.521 RESID 15 (E): CA 56.064 56.064 56.836 -0.772 RESID 15 (E): CB 29.302 29.302 30.727 -1.425 RESID 15 (E): H 8.547 8.547 9.164 -0.617 RESID 16 (G): N 108.821 108.821 108.746 0.075 RESID 16 (G): C 172.949 172.949 172.857 0.092 RESID 16 (G): CA 44.227 44.227 44.698 -0.471 RESID 16 (G): H 8.100 8.100 7.757 0.343 RESID 17 (L): N 120.315 120.315 122.546 -2.231 RESID 17 (L): C 177.334 177.334 176.290 1.044 RESID 17 (L): CA 53.544 53.544 55.048 -1.504 RESID 17 (L): CB 42.140 42.140 42.861 -0.721 RESID 17 (L): H 8.222 8.222 8.163 0.059 RESID 18 (S): N 126.547 126.547 110.559 15.988 RESID 18 (S): CA 56.851 56.851 57.014 -0.163 RESID 18 (S): CB 64.636 64.636 63.960 0.676 RESID 18 (S): H 11.627 11.627 7.634 3.993 RESID 19 (P): C 175.118 175.118 176.973 -1.855 RESID 20 (N): N 121.372 121.372 117.639 3.733 RESID 20 (N): H 8.172 8.172 8.721 -0.549 RESID 25 (A): CB 18.020 18.020 18.489 -0.469 RESID 26 (K): N 118.490 118.490 119.439 -0.949 RESID 26 (K): CA 56.146 56.146 58.595 -2.449 RESID 26 (K): H 6.794 6.794 7.684 -0.890 RESID 31 (Y): HA 4.398 4.398 2.738 1.660 RESID 31 (Y): C 173.714 173.714 175.727 -2.013 RESID 31 (Y): CA 59.757 59.757 59.977 -0.220 RESID 32 (T): N 111.928 111.928 109.997 1.931 RESID 32 (T): HA 4.209 4.209 3.816 0.393 RESID 32 (T): C 171.061 171.061 175.035 -3.974 RESID 32 (T): CA 56.905 56.905 64.377 -7.472 RESID 32 (T): CB 69.707 69.707 68.132 1.575 RESID 32 (T): H 8.237 8.237 7.429 0.808 RESID 33 (R): N 124.856 124.856 122.318 2.538 RESID 33 (R): C 176.451 176.451 175.855 0.596 RESID 33 (R): CA 55.627 55.627 54.866 0.761 RESID 33 (R): CB 29.861 29.861 30.549 -0.688 RESID 33 (R): H 9.159 9.159 7.698 1.461 RESID 34 (Y): N 117.908 117.908 120.947 -3.039 RESID 34 (Y): CA 55.320 55.320 59.782 -4.462 RESID 34 (Y): H 8.995 8.995 8.463 0.532 RESID 35 (P): C 177.280 177.280 177.182 0.098 RESID 36 (S): N 116.410 116.410 121.035 -4.625 RESID 36 (S): C 178.938 178.938 176.337 2.601 RESID 36 (S): CA 64.815 64.815 61.665 3.150 RESID 36 (S): H 8.106 8.106 8.604 -0.498 RESID 37 (S): N 117.488 117.488 115.602 1.886 RESID 37 (S): C 177.698 177.698 176.797 0.901 RESID 37 (S): CA 61.357 61.357 61.798 -0.441 RESID 37 (S): CB 68.118 68.118 62.507 5.611 RESID 37 (S): H 8.169 8.169 8.549 -0.380 RESID 38 (N): N 115.638 115.638 121.221 -5.583 RESID 38 (N): HA 4.259 4.259 4.435 -0.176 RESID 38 (N): C 177.868 177.868 177.403 0.465 RESID 38 (N): CA 55.907 55.907 56.007 -0.100 RESID 38 (N): CB 37.230 37.230 38.173 -0.943 RESID 38 (N): H 8.284 8.284 7.579 0.705 RESID 39 (M): N 121.352 121.352 118.651 2.701 RESID 39 (M): HA 4.170 4.170 3.745 0.425 RESID 39 (M): C 179.068 179.068 178.593 0.475 RESID 39 (M): CA 58.751 58.751 57.714 1.037 RESID 39 (M): CB 31.850 31.850 31.596 0.254 RESID 39 (M): H 7.857 7.857 7.706 0.151 RESID 40 (L): N 118.936 118.936 121.768 -2.832 RESID 40 (L): HA 4.139 4.139 4.375 -0.236 RESID 40 (L): C 178.700 178.700 179.204 -0.504 RESID 40 (L): CA 58.455 58.455 58.185 0.270 RESID 40 (L): CB 40.304 40.304 41.442 -1.138 RESID 40 (L): H 8.167 8.167 8.392 -0.225 RESID 41 (K): N 116.791 116.791 117.072 -0.281 RESID 41 (K): HA 3.475 3.475 4.272 -0.797 RESID 41 (K): C 178.793 178.793 179.031 -0.238 RESID 41 (K): CA 59.161 59.161 59.089 0.072 RESID 41 (K): CB 30.992 30.992 32.062 -1.070 RESID 41 (K): H 7.632 7.632 7.894 -0.262 RESID 42 (T): N 112.819 112.819 115.860 -3.041 RESID 42 (T): HA 4.230 4.230 4.214 0.016 RESID 42 (T): C 176.142 176.142 177.192 -1.050 RESID 42 (T): CA 65.107 65.107 66.144 -1.037 RESID 42 (T): CB 68.306 68.306 68.987 -0.682 RESID 42 (T): H 7.469 7.469 8.133 -0.664 RESID 43 (Y): N 118.565 118.565 120.260 -1.695 RESID 43 (Y): HA 4.204 4.204 4.366 -0.162 RESID 43 (Y): C 174.240 174.240 177.822 -3.582 RESID 43 (Y): CA 60.886 60.886 57.492 3.394 RESID 43 (Y): CB 38.165 38.165 38.323 -0.158 RESID 43 (Y): H 7.978 7.978 7.712 0.266 RESID 44 (F): N 120.980 120.980 118.310 2.670 RESID 44 (F): HA 4.920 4.920 4.805 0.115 RESID 44 (F): C 176.436 176.436 176.442 -0.006 RESID 44 (F): CA 56.672 56.672 57.242 -0.570 RESID 44 (F): CB 36.570 36.570 36.796 -0.226 RESID 44 (F): H 7.955 7.955 8.515 -0.560 RESID 45 (S): N 113.407 113.407 117.348 -3.941 RESID 45 (S): HA 4.373 4.373 4.449 -0.076 RESID 45 (S): C 174.424 174.424 175.703 -1.279 RESID 45 (S): CA 61.037 61.037 60.215 0.822 RESID 45 (S): CB 62.711 62.711 63.507 -0.796 RESID 45 (S): H 7.932 7.932 7.872 0.060 RESID 46 (D): N 118.099 118.099 120.046 -1.947 RESID 46 (D): HA 4.572 4.572 4.604 -0.032 RESID 46 (D): C 174.866 174.866 176.637 -1.771 RESID 46 (D): CA 53.602 53.602 55.620 -2.018 RESID 46 (D): CB 38.992 38.992 41.496 -2.504 RESID 46 (D): H 9.889 9.889 8.634 1.255 RESID 47 (V): N 121.496 121.496 119.983 1.513 RESID 47 (V): HA 4.058 4.058 3.850 0.208 RESID 47 (V): C 174.676 174.676 176.023 -1.347 RESID 47 (V): CA 61.006 61.006 62.161 -1.155 RESID 47 (V): CB 32.110 32.110 32.092 0.019 RESID 47 (V): H 7.781 7.781 7.451 0.330 RESID 48 (K): N 126.100 126.100 125.935 0.165 RESID 48 (K): HA 4.402 4.402 4.252 0.150 RESID 48 (K): C 175.564 175.564 176.498 -0.934 RESID 48 (K): CA 54.874 54.874 56.908 -2.034 RESID 48 (K): CB 30.189 30.189 32.901 -2.712 RESID 48 (K): H 8.245 8.245 8.235 0.010 RESID 49 (F): N 125.341 125.341 114.987 10.354 RESID 49 (F): HA 3.813 3.813 4.245 -0.432 RESID 49 (F): C 175.708 175.708 174.719 0.989 RESID 49 (F): CA 60.861 60.861 58.395 2.466 RESID 49 (F): CB 38.616 38.616 36.927 1.689 RESID 49 (F): H 8.626 8.626 7.684 0.942 RESID 50 (N): N 115.408 115.408 118.959 -3.551 RESID 50 (N): C 176.072 176.072 174.959 1.113 RESID 50 (N): CA 51.730 51.730 51.217 0.513 RESID 50 (N): H 7.030 7.030 7.800 -0.770 RESID 51 (R): N 122.706 122.706 121.233 1.473 RESID 51 (R): CA 59.534 59.534 60.052 -0.518 RESID 51 (R): H 7.790 7.790 8.793 -1.003 RESID 52 (C): N 117.340 117.340 115.018 2.322 RESID 52 (C): HA 4.108 4.108 4.205 -0.097 RESID 52 (C): C 178.200 178.200 176.896 1.304 RESID 52 (C): CA 61.143 61.143 63.013 -1.870 RESID 52 (C): H 7.681 7.681 7.979 -0.298 RESID 53 (I): N 122.321 122.321 119.126 3.195 RESID 53 (I): HA 3.588 3.588 3.636 -0.048 RESID 53 (I): C 177.492 177.492 177.284 0.208 RESID 53 (I): CA 64.109 64.109 64.698 -0.589 RESID 53 (I): CB 37.603 37.603 36.950 0.652 RESID 53 (I): H 8.035 8.035 7.933 0.102 RESID 54 (T): C 175.903 175.903 176.560 -0.657 RESID 54 (T): CA 67.308 67.308 66.615 0.693 RESID 55 (S): N 113.819 113.819 117.085 -3.266 RESID 55 (S): H 7.844 7.844 7.983 -0.139 RESID 56 (Q): C 179.792 179.792 177.300 2.492 RESID 57 (L): N 116.701 116.701 120.856 -4.155 RESID 57 (L): HA 4.519 4.519 2.818 1.701 RESID 57 (L): C 178.775 178.775 178.377 0.398 RESID 57 (L): CA 55.232 55.232 57.404 -2.171 RESID 57 (L): CB 37.131 37.131 41.527 -4.396 RESID 57 (L): H 8.267 8.267 7.411 0.856 RESID 58 (I): N 122.522 122.522 117.154 5.368 RESID 58 (I): HA 4.640 4.640 3.543 1.097 RESID 58 (I): C 177.380 177.380 177.980 -0.600 RESID 58 (I): CA 62.163 62.163 62.702 -0.539 RESID 58 (I): CB 30.657 30.657 36.183 -5.526 RESID 58 (I): H 8.111 8.111 7.959 0.152 RESID 59 (K): N 121.002 121.002 122.086 -1.084 RESID 59 (K): C 177.600 177.600 178.674 -1.074 RESID 59 (K): CA 57.570 57.570 59.370 -1.800 RESID 59 (K): CB 39.101 39.101 31.912 7.189 RESID 59 (K): H 7.432 7.432 7.809 -0.377 RESID 60 (W): N 118.679 118.679 118.581 0.098 RESID 60 (W): HA 3.739 3.739 4.468 -0.730 RESID 60 (W): C 178.246 178.246 179.027 -0.781 RESID 60 (W): CA 59.818 59.818 59.039 0.779 RESID 60 (W): CB 31.851 31.851 28.230 3.620 RESID 60 (W): H 7.565 7.565 7.766 -0.201 RESID 61 (F): N 118.005 118.005 118.490 -0.485 RESID 61 (F): HA 3.882 3.882 3.856 0.026 RESID 61 (F): CA 60.054 60.054 60.354 -0.300 RESID 61 (F): H 7.819 7.819 8.581 -0.762 RESID 62 (S): N 121.144 121.144 114.749 6.395 RESID 62 (S): C 177.840 177.840 176.625 1.215 RESID 62 (S): CA 55.892 55.892 62.279 -6.387 RESID 62 (S): H 8.878 8.878 8.524 0.354 RESID 63 (N): N 115.303 115.303 120.819 -5.516 RESID 63 (N): C 177.222 177.222 177.417 -0.195 RESID 63 (N): CA 60.467 60.467 56.321 4.146 RESID 63 (N): H 8.001 8.001 8.153 -0.152 RESID 64 (F): N 112.571 112.571 122.316 -9.745 RESID 64 (F): CA 56.453 56.453 61.360 -4.907 RESID 64 (F): H 7.082 7.082 8.806 -1.724 RESID 65 (R): N 116.695 116.695 120.246 -3.551 RESID 65 (R): CA 59.590 59.590 59.405 0.185 RESID 65 (R): H 8.091 8.091 8.521 -0.430 RESID 66 (E): N 121.653 121.653 119.571 2.082 RESID 66 (E): HA 4.739 4.739 4.072 0.667 RESID 66 (E): C 174.621 174.621 178.781 -4.160 RESID 66 (E): CA 59.583 59.583 59.783 -0.200 RESID 66 (E): H 7.597 7.597 8.234 -0.637 RESID 67 (F): N 111.578 111.578 120.174 -8.596 RESID 67 (F): C 176.164 176.164 177.558 -1.394 RESID 67 (F): CA 61.156 61.156 61.513 -0.357 RESID 67 (F): H 7.067 7.067 8.296 -1.229 RESID 68 (Y): N 119.370 119.370 120.675 -1.305 RESID 68 (Y): C 176.844 176.844 177.165 -0.321 RESID 68 (Y): CA 61.758 61.758 61.198 0.560 RESID 68 (Y): H 7.442 7.442 8.472 -1.030 RESID 69 (Y): N 116.047 116.047 119.829 -3.782 RESID 69 (Y): HA 4.086 4.086 3.911 0.175 RESID 69 (Y): C 180.328 180.328 177.570 2.758 RESID 69 (Y): CA 61.528 61.528 61.814 -0.286 RESID 69 (Y): H 9.127 9.127 8.220 0.907 RESID 70 (I): N 124.738 124.738 118.782 5.956 RESID 70 (I): HA 3.828 3.828 3.514 0.314 RESID 70 (I): C 179.585 179.585 177.856 1.729 RESID 70 (I): CA 65.787 65.787 63.763 2.024 RESID 70 (I): CB 36.435 36.435 37.409 -0.974 RESID 70 (I): H 8.631 8.631 8.284 0.347 RESID 71 (Q): N 117.940 117.940 119.215 -1.275 RESID 71 (Q): HA 3.826 3.826 3.416 0.410 RESID 71 (Q): C 178.192 178.192 178.197 -0.005 RESID 71 (Q): CA 57.779 57.779 58.154 -0.375 RESID 71 (Q): H 7.738 7.738 7.831 -0.093 RESID 72 (M): N 117.353 117.353 118.009 -0.656 RESID 72 (M): HA 4.112 4.112 4.113 -0.001 RESID 72 (M): C 177.203 177.203 178.284 -1.081 RESID 72 (M): CA 57.272 57.272 57.444 -0.172 RESID 72 (M): H 7.844 7.844 7.904 -0.060 RESID 73 (E): N 117.858 117.858 119.951 -2.093 RESID 73 (E): HA 3.572 3.572 3.267 0.305 RESID 73 (E): C 177.344 177.344 178.608 -1.264 RESID 73 (E): CA 60.324 60.324 59.200 1.124 RESID 73 (E): H 7.503 7.503 7.592 -0.089 RESID 74 (K): N 118.716 118.716 119.085 -0.369 RESID 74 (K): HA 3.867 3.867 3.893 -0.026 RESID 74 (K): C 180.077 180.077 179.533 0.544 RESID 74 (K): CA 59.754 59.754 58.797 0.957 RESID 74 (K): H 7.912 7.912 7.683 0.229 RESID 75 (Y): N 117.309 117.309 118.373 -1.064 RESID 75 (Y): HA 4.085 4.085 4.283 -0.198 RESID 75 (Y): C 178.874 178.874 178.208 0.666 RESID 75 (Y): CA 63.306 63.306 59.287 4.019 RESID 75 (Y): H 8.421 8.421 7.861 0.560 RESID 76 (A): N 125.392 125.392 121.637 3.755 RESID 76 (A): HA 4.221 4.221 4.065 0.156 RESID 76 (A): C 178.850 178.850 179.149 -0.299 RESID 76 (A): CA 56.280 56.280 55.481 0.799 RESID 76 (A): CB 18.687 18.687 18.286 0.401 RESID 76 (A): H 8.553 8.553 8.285 0.268 RESID 77 (R): N 115.067 115.067 118.761 -3.694 RESID 77 (R): HA 3.935 3.935 3.901 0.034 RESID 77 (R): C 179.341 179.341 178.333 1.008 RESID 77 (R): CA 60.499 60.499 59.551 0.948 RESID 77 (R): H 8.471 8.471 8.195 0.276 RESID 78 (Q): N 120.107 120.107 119.256 0.851 RESID 78 (Q): HA 3.921 3.921 4.053 -0.132 RESID 78 (Q): C 177.289 177.289 178.176 -0.887 RESID 78 (Q): CA 58.619 58.619 58.971 -0.352 RESID 78 (Q): CB 27.752 27.752 28.619 -0.867 RESID 78 (Q): H 8.142 8.142 8.205 -0.063 RESID 79 (A): N 120.809 120.809 122.607 -1.798 RESID 79 (A): HA 4.308 4.308 4.147 0.161 RESID 79 (A): C 179.924 179.924 179.891 0.033 RESID 79 (A): CA 54.970 54.970 55.365 -0.395 RESID 79 (A): CB 17.064 17.064 18.730 -1.665 RESID 79 (A): H 7.811 7.811 8.013 -0.202 RESID 80 (I): N 118.524 118.524 117.378 1.146 RESID 80 (I): HA 3.894 3.894 3.770 0.124 RESID 80 (I): C 181.268 181.268 177.654 3.614 RESID 80 (I): CA 64.841 64.841 63.702 1.139 RESID 80 (I): CB 37.125 37.125 36.477 0.648 RESID 80 (I): H 7.837 7.837 8.080 -0.243 RESID 81 (N): N 121.233 121.233 118.230 3.003 RESID 81 (N): HA 4.398 4.398 4.549 -0.151 RESID 81 (N): C 176.546 176.546 176.649 -0.103 RESID 81 (N): CA 55.892 55.892 55.667 0.225 RESID 81 (N): CB 37.603 37.603 39.510 -1.907 RESID 81 (N): H 8.262 8.262 8.156 0.106 RESID 82 (D): N 119.240 119.240 118.505 0.735 RESID 82 (D): HA 4.666 4.666 4.625 0.041 RESID 82 (D): C 176.767 176.767 176.587 0.180 RESID 82 (D): CA 54.771 54.771 54.508 0.263 RESID 82 (D): CB 40.121 40.121 42.013 -1.892 RESID 82 (D): H 8.316 8.316 8.136 0.180 RESID 83 (G): N 106.913 106.913 108.356 -1.443 RESID 83 (G): C 174.601 174.601 173.798 0.803 RESID 83 (G): CA 45.214 45.214 44.905 0.309 RESID 83 (G): H 7.810 7.810 7.969 -0.159 RESID 84 (V): N 122.981 122.981 121.600 1.381 RESID 84 (V): HA 3.850 3.850 4.478 -0.628 RESID 84 (V): C 177.265 177.265 175.742 1.523 RESID 84 (V): CA 64.270 64.270 61.276 2.994 RESID 84 (V): CB 30.471 30.471 33.894 -3.423 RESID 84 (V): H 8.157 8.157 8.079 0.078 RESID 85 (T): N 115.232 115.232 116.886 -1.654 RESID 85 (T): HA 4.716 4.716 4.637 0.079 RESID 85 (T): C 174.489 174.489 174.694 -0.205 RESID 85 (T): CA 61.618 61.618 62.315 -0.697 RESID 85 (T): CB 70.081 70.081 69.475 0.606 RESID 85 (T): H 8.890 8.890 8.315 0.575 RESID 86 (S): N 117.009 117.009 118.337 -1.328 RESID 86 (S): HA 5.046 5.046 4.642 0.404 RESID 86 (S): C 174.473 174.473 175.080 -0.607 RESID 86 (S): CA 55.922 55.922 57.035 -1.113 RESID 86 (S): CB 64.385 64.385 64.214 0.171 RESID 86 (S): H 7.704 7.704 7.723 -0.019 RESID 87 (T): N 118.634 118.634 117.193 1.441 RESID 87 (T): HA 4.065 4.065 3.860 0.205 RESID 87 (T): C 176.047 176.047 175.425 0.622 RESID 87 (T): CA 64.983 64.983 64.594 0.389 RESID 87 (T): CB 68.045 68.045 68.421 -0.376 RESID 87 (T): H 8.711 8.711 8.472 0.239 RESID 88 (E): N 117.889 117.889 117.906 -0.017 RESID 88 (E): HA 3.881 3.881 4.098 -0.217 RESID 88 (E): C 177.146 177.146 177.359 -0.213 RESID 88 (E): CA 57.814 57.814 58.289 -0.475 RESID 88 (E): CB 28.050 28.050 28.608 -0.558 RESID 88 (E): H 8.152 8.152 8.676 -0.524 RESID 89 (E): N 115.617 115.617 117.494 -1.877 RESID 89 (E): HA 4.149 4.149 4.337 -0.188 RESID 89 (E): C 176.192 176.192 177.414 -1.222 RESID 89 (E): CA 56.133 56.133 56.297 -0.164 RESID 89 (E): CB 29.415 29.415 29.951 -0.536 RESID 89 (E): H 7.311 7.311 7.529 -0.218 RESID 90 (L): N 120.870 120.870 116.947 3.923 RESID 90 (L): HA 4.439 4.439 4.167 0.272 RESID 90 (L): C 175.267 175.267 177.254 -1.987 RESID 90 (L): CA 53.504 53.504 55.465 -1.961 RESID 90 (L): CB 40.479 40.479 42.783 -2.304 RESID 90 (L): H 7.311 7.311 7.572 -0.261 RESID 91 (S): N 118.376 118.376 112.003 6.373 RESID 91 (S): HA 4.747 4.747 4.530 0.217 RESID 91 (S): C 173.332 173.332 172.535 0.797 RESID 91 (S): CA 56.314 56.314 57.626 -1.312 RESID 91 (S): CB 64.615 64.615 65.305 -0.690 RESID 91 (S): H 8.221 8.221 7.766 0.455 RESID 92 (I): N 122.247 122.247 116.619 5.628 RESID 92 (I): HA 4.537 4.537 3.963 0.574 RESID 92 (I): C 174.059 174.059 175.418 -1.359 RESID 92 (I): CA 59.881 59.881 62.343 -2.462 RESID 92 (I): CB 37.820 37.820 38.292 -0.472 RESID 92 (I): H 8.570 8.570 8.475 0.095 RESID 93 (T): N 116.069 116.069 121.152 -5.083 RESID 93 (T): HA 4.580 4.580 4.277 0.303 RESID 93 (T): C 175.049 175.049 174.512 0.537 RESID 93 (T): CA 58.988 58.988 64.398 -5.410 RESID 93 (T): CB 71.362 71.362 68.558 2.804 RESID 93 (T): H 7.224 7.224 8.578 -1.354 RESID 94 (R): N 116.595 116.595 128.383 -11.788 RESID 94 (R): HA 3.077 3.077 4.575 -1.498 RESID 94 (R): C 175.076 175.076 175.855 -0.779 RESID 94 (R): CA 57.119 57.119 54.845 2.274 RESID 94 (R): CB 27.838 27.838 30.672 -2.834 RESID 94 (R): H 8.596 8.596 8.163 0.433 RESID 95 (D): N 113.735 113.735 122.297 -8.562 RESID 95 (D): HA 4.765 4.765 3.643 1.122 RESID 95 (D): C 175.876 175.876 176.252 -0.376 RESID 95 (D): CA 53.156 53.156 57.389 -4.234 RESID 95 (D): CB 41.166 41.166 40.484 0.682 RESID 95 (D): H 7.607 7.607 8.753 -1.146 RESID 96 (C): N 116.012 116.012 115.502 0.510 RESID 96 (C): C 174.361 174.361 176.053 -1.692 RESID 96 (C): CA 56.562 56.562 60.468 -3.906 RESID 96 (C): CB 29.416 29.416 28.393 1.023 RESID 96 (C): H 7.094 7.094 7.684 -0.590 RESID 97 (E): N 123.087 123.087 120.779 2.308 RESID 97 (E): C 178.748 178.748 178.951 -0.203 RESID 97 (E): CA 59.912 59.912 59.840 0.072 RESID 97 (E): CB 29.195 29.195 29.157 0.038 RESID 97 (E): H 9.003 9.003 8.470 0.533 RESID 98 (L): N 120.942 120.942 120.284 0.658 RESID 98 (L): HA 3.614 3.614 4.133 -0.519 RESID 98 (L): C 177.796 177.796 178.938 -1.142 RESID 98 (L): CA 58.090 58.090 57.265 0.825 RESID 98 (L): CB 39.778 39.778 41.773 -1.995 RESID 98 (L): H 8.656 8.656 7.723 0.933 RESID 99 (Y): N 118.313 118.313 118.775 -0.462 RESID 99 (Y): C 177.077 177.077 178.177 -1.100 RESID 99 (Y): CA 62.622 62.622 60.950 1.672 RESID 99 (Y): CB 38.742 38.742 37.441 1.301 RESID 99 (Y): H 7.522 7.522 7.814 -0.292 RESID 100 (R): N 118.101 118.101 118.373 -0.272 RESID 100 (R): C 178.616 178.616 178.709 -0.093 RESID 100 (R): CA 59.915 59.915 59.776 0.139 RESID 100 (R): CB 29.100 29.100 29.939 -0.838 RESID 100 (R): H 8.243 8.243 8.416 -0.173 RESID 101 (A): N 120.972 120.972 123.172 -2.200 RESID 101 (A): HA 4.145 4.145 3.898 0.247 RESID 101 (A): C 181.359 181.359 179.171 2.188 RESID 101 (A): CA 55.057 55.057 54.934 0.123 RESID 101 (A): CB 17.543 17.543 18.434 -0.891 RESID 101 (A): H 8.352 8.352 7.837 0.515 RESID 102 (L): N 115.683 115.683 119.108 -3.425 RESID 102 (L): HA 4.333 4.333 3.778 0.555 RESID 102 (L): C 178.583 178.583 179.335 -0.752 RESID 102 (L): CA 57.634 57.634 58.259 -0.625 RESID 102 (L): CB 41.716 41.716 41.634 0.082 RESID 102 (L): H 7.960 7.960 8.407 -0.447 RESID 103 (N): N 118.957 118.957 116.854 2.103 RESID 103 (N): C 177.470 177.470 177.798 -0.328 RESID 103 (N): CA 56.974 56.974 56.180 0.794 RESID 103 (N): CB 38.140 38.140 38.248 -0.108 RESID 103 (N): H 9.301 9.301 8.285 1.016 RESID 104 (M): N 113.763 113.763 120.642 -6.879 RESID 104 (M): CA 57.362 57.362 58.769 -1.407 RESID 104 (M): CB 31.895 31.895 32.712 -0.817 RESID 104 (M): H 8.332 8.332 8.015 0.317 RESID 105 (H): N 116.024 116.024 117.973 -1.949 RESID 105 (H): HA 3.764 3.764 4.464 -0.700 RESID 105 (H): C 176.939 176.939 177.343 -0.404 RESID 105 (H): CA 59.069 59.069 59.103 -0.034 RESID 105 (H): H 7.156 7.156 7.796 -0.640 RESID 106 (Y): N 113.161 113.161 117.587 -4.426 RESID 106 (Y): C 173.767 173.767 177.305 -3.538 RESID 106 (Y): CA 58.488 58.488 61.398 -2.910 RESID 106 (Y): CB 38.225 38.225 39.038 -0.812 RESID 106 (Y): H 7.204 7.204 8.576 -1.372 RESID 107 (N): N 118.875 118.875 114.456 4.419 RESID 107 (N): HA 3.922 3.922 4.911 -0.989 RESID 107 (N): C 175.815 175.815 175.049 0.766 RESID 107 (N): CA 51.233 51.233 53.149 -1.916 RESID 107 (N): CB 38.142 38.142 40.788 -2.646 RESID 107 (N): H 8.127 8.127 8.192 -0.065 RESID 108 (K): N 122.850 122.850 118.215 4.635 RESID 108 (K): HA 3.954 3.954 4.474 -0.520 RESID 108 (K): C 177.586 177.586 174.637 2.949 RESID 108 (K): CA 59.749 59.749 57.122 2.627 RESID 108 (K): CB 31.498 31.498 33.089 -1.591 RESID 108 (K): H 7.772 7.772 7.971 -0.199 RESID 109 (A): N 118.054 118.054 124.768 -6.714 RESID 109 (A): HA 4.137 4.137 4.539 -0.402 RESID 109 (A): C 177.889 177.889 176.135 1.754 RESID 109 (A): CA 52.299 52.299 51.099 1.200 RESID 109 (A): CB 17.787 17.787 18.246 -0.459 RESID 109 (A): H 8.307 8.307 8.058 0.249 RESID 110 (N): N 115.542 115.542 120.131 -4.589 RESID 110 (N): HA 4.480 4.480 4.465 0.015 RESID 110 (N): C 174.277 174.277 175.723 -1.446 RESID 110 (N): CA 53.504 53.504 53.194 0.310 RESID 110 (N): CB 37.283 37.283 38.995 -1.712 RESID 110 (N): H 8.353 8.353 8.088 0.265 RESID 111 (D): N 114.692 114.692 125.291 -10.599 RESID 111 (D): HA 4.485 4.485 4.372 0.113 RESID 111 (D): C 174.868 174.868 176.815 -1.947 RESID 111 (D): CA 53.227 53.227 55.959 -2.732 RESID 111 (D): CB 39.228 39.228 41.128 -1.900 RESID 111 (D): H 8.297 8.297 8.528 -0.231 RESID 112 (F): N 120.927 120.927 118.022 2.905 RESID 112 (F): HA 4.752 4.752 4.507 0.245 RESID 112 (F): C 174.633 174.633 176.062 -1.429 RESID 112 (F): CA 56.346 56.346 56.914 -0.568 RESID 112 (F): H 7.784 7.784 7.326 0.458 RESID 113 (E): N 128.111 128.111 121.211 6.900 RESID 113 (E): HA 4.011 4.011 4.408 -0.397 RESID 113 (E): C 173.502 173.502 175.347 -1.845 RESID 113 (E): CA 55.100 55.100 57.407 -2.307 RESID 113 (E): H 7.752 7.752 8.694 -0.942 RESID 114 (V): N 129.326 129.326 112.484 16.842 RESID 114 (V): HA 3.241 3.241 4.276 -1.035 RESID 114 (V): CA 60.838 60.838 60.068 0.770 RESID 114 (V): CB 32.609 32.609 31.607 1.002 RESID 114 (V): H 8.008 8.008 7.670 0.338 RESID 115 (P): HA 4.429 4.429 4.379 0.050 RESID 115 (P): C 177.421 177.421 177.721 -0.300 RESID 115 (P): CA 61.882 61.882 63.137 -1.255 RESID 115 (P): CB 30.974 30.974 32.575 -1.601 RESID 116 (E): N 123.936 123.936 125.065 -1.129 RESID 116 (E): C 179.034 179.034 178.561 0.473 RESID 116 (E): CA 58.913 58.913 59.985 -1.072 RESID 116 (E): CB 28.378 28.378 29.761 -1.383 RESID 116 (E): H 8.757 8.757 8.709 0.048 RESID 117 (R): N 116.943 116.943 118.009 -1.066 RESID 117 (R): C 177.570 177.570 178.269 -0.699 RESID 117 (R): CA 57.033 57.033 59.007 -1.974 RESID 117 (R): CB 28.172 28.172 29.340 -1.168 RESID 117 (R): H 8.733 8.733 8.191 0.542 RESID 118 (F): N 117.528 117.528 115.964 1.564 RESID 118 (F): HA 4.137 4.137 4.187 -0.050 RESID 118 (F): C 176.992 176.992 177.500 -0.508 RESID 118 (F): CA 61.627 61.627 58.767 2.860 RESID 118 (F): CB 37.386 37.386 37.410 -0.024 RESID 118 (F): H 7.606 7.606 7.454 0.152 RESID 119 (L): N 118.483 118.483 120.060 -1.577 RESID 119 (L): HA 3.684 3.684 4.221 -0.537 RESID 119 (L): C 178.802 178.802 179.076 -0.274 RESID 119 (L): CA 59.875 59.875 56.970 2.905 RESID 119 (L): CB 39.453 39.453 40.731 -1.278 RESID 119 (L): H 7.248 7.248 7.297 -0.049 RESID 120 (E): N 117.870 117.870 121.038 -3.168 RESID 120 (E): C 179.932 179.932 179.184 0.748 RESID 120 (E): CA 59.150 59.150 59.062 0.088 RESID 120 (E): CB 28.878 28.878 29.278 -0.400 RESID 120 (E): H 7.423 7.423 8.127 -0.704 RESID 121 (V): N 120.777 120.777 119.479 1.298 RESID 121 (V): HA 3.545 3.545 3.825 -0.280 RESID 121 (V): C 179.302 179.302 178.314 0.988 RESID 121 (V): CA 66.875 66.875 66.415 0.460 RESID 121 (V): CB 30.823 30.823 31.296 -0.473 RESID 121 (V): H 8.313 8.313 8.091 0.222 RESID 122 (A): N 127.029 127.029 122.398 4.631 RESID 122 (A): HA 4.251 4.251 4.334 -0.083 RESID 122 (A): C 178.366 178.366 179.791 -1.425 RESID 122 (A): CA 54.748 54.748 55.307 -0.559 RESID 122 (A): CB 16.565 16.565 18.605 -2.040 RESID 122 (A): H 8.896 8.896 8.250 0.646 RESID 123 (Q): N 119.887 119.887 119.390 0.497 RESID 123 (Q): C 177.908 177.908 178.376 -0.468 RESID 123 (Q): CA 60.671 60.671 59.143 1.528 RESID 123 (Q): H 8.349 8.349 8.024 0.325 RESID 124 (I): N 120.632 120.632 118.934 1.698 RESID 124 (I): HA 3.651 3.651 3.721 -0.070 RESID 124 (I): C 178.703 178.703 178.110 0.593 RESID 124 (I): CA 65.945 65.945 65.261 0.684 RESID 124 (I): H 8.204 8.204 8.209 -0.005 RESID 125 (T): N 115.084 115.084 116.056 -0.972 RESID 125 (T): C 175.568 175.568 176.373 -0.805 RESID 125 (T): CA 67.872 67.872 66.239 1.633 RESID 125 (T): H 8.399 8.399 8.188 0.211 RESID 126 (L): N 125.011 125.011 123.436 1.575 RESID 126 (L): HA 4.085 4.085 4.297 -0.212 RESID 126 (L): C 178.559 178.559 178.181 0.378 RESID 126 (L): CA 58.843 58.843 58.207 0.636 RESID 126 (L): CB 41.421 41.421 41.762 -0.341 RESID 126 (L): H 8.728 8.728 8.121 0.607 RESID 127 (R): N 117.076 117.076 118.828 -1.752 RESID 127 (R): HA 3.929 3.929 3.883 0.046 RESID 127 (R): C 177.984 177.984 178.440 -0.456 RESID 127 (R): CA 60.685 60.685 59.968 0.717 RESID 127 (R): CB 28.079 28.079 30.006 -1.927 RESID 127 (R): H 8.213 8.213 8.327 -0.114 RESID 128 (E): N 118.617 118.617 119.600 -0.983 RESID 128 (E): HA 4.147 4.147 4.023 0.124 RESID 128 (E): C 181.150 181.150 178.829 2.321 RESID 128 (E): CA 59.508 59.508 59.227 0.281 RESID 128 (E): H 8.478 8.478 7.824 0.654 RESID 129 (F): N 119.267 119.267 119.252 0.015 RESID 129 (F): HA 4.104 4.104 4.147 -0.043 RESID 129 (F): C 177.170 177.170 177.910 -0.740 RESID 129 (F): CA 63.694 63.694 61.614 2.080 RESID 129 (F): H 8.570 8.570 7.903 0.667 RESID 130 (F): N 118.739 118.739 118.939 -0.200 RESID 130 (F): HA 3.884 3.884 3.969 -0.085 RESID 130 (F): C 175.860 175.860 177.286 -1.426 RESID 130 (F): CA 62.819 62.819 62.035 0.784 RESID 130 (F): H 8.740 8.740 8.830 -0.090 RESID 131 (N): N 116.028 116.028 117.795 -1.767 RESID 131 (N): HA 4.373 4.373 4.338 0.035 RESID 131 (N): C 178.228 178.228 177.714 0.514 RESID 131 (N): CA 55.150 55.150 56.471 -1.321 RESID 131 (N): H 8.864 8.864 8.454 0.410 RESID 132 (A): N 120.922 120.922 122.801 -1.879 RESID 132 (A): HA 4.020 4.020 4.141 -0.121 RESID 132 (A): C 178.515 178.515 179.943 -1.428 RESID 132 (A): CA 54.924 54.924 54.836 0.088 RESID 132 (A): CB 18.441 18.441 18.241 0.200 RESID 132 (A): H 7.745 7.745 7.908 -0.163 RESID 133 (I): N 118.200 118.200 120.365 -2.165 RESID 133 (I): HA 3.235 3.235 3.995 -0.760 RESID 133 (I): C 180.606 180.606 177.620 2.986 RESID 133 (I): CA 65.215 65.215 65.260 -0.045 RESID 133 (I): CB 38.291 38.291 38.139 0.152 RESID 133 (I): H 7.999 7.999 8.094 -0.095 RESID 134 (I): N 122.564 122.564 118.887 3.677 RESID 134 (I): HA 3.788 3.788 3.760 0.028 RESID 134 (I): C 177.215 177.215 177.351 -0.136 RESID 134 (I): CA 63.584 63.584 63.376 0.208 RESID 134 (I): CB 35.636 35.636 37.900 -2.264 RESID 134 (I): H 8.670 8.670 7.888 0.782 RESID 135 (A): N 119.989 119.989 120.534 -0.545 RESID 135 (A): HA 4.357 4.357 4.119 0.238 RESID 135 (A): C 177.786 177.786 178.326 -0.540 RESID 135 (A): CA 51.521 51.521 54.264 -2.743 RESID 135 (A): CB 18.839 18.839 19.439 -0.600 RESID 135 (A): H 6.898 6.898 8.020 -1.122 RESID 136 (G): N 107.682 107.682 102.988 4.694 RESID 136 (G): C 176.324 176.324 174.805 1.519 RESID 136 (G): CA 45.469 45.469 45.099 0.370 RESID 136 (G): H 7.913 7.913 7.766 0.147 RESID 137 (K): N 117.213 117.213 117.155 0.058 RESID 137 (K): HA 4.004 4.004 4.175 -0.171 RESID 137 (K): C 176.616 176.616 174.563 2.053 RESID 137 (K): CA 57.499 57.499 58.074 -0.575 RESID 137 (K): CB 30.927 30.927 30.432 0.495 RESID 137 (K): H 8.312 8.312 8.571 -0.259 RESID 138 (D): N 113.545 113.545 120.757 -7.212 RESID 138 (D): HA 3.061 3.061 4.850 -1.789 RESID 138 (D): C 174.698 174.698 174.720 -0.022 RESID 138 (D): CA 53.694 53.694 53.631 0.063 RESID 138 (D): CB 36.008 36.008 41.557 -5.549 RESID 138 (D): H 8.465 8.465 7.557 0.908 RESID 139 (V): N 115.191 115.191 125.092 -9.901 RESID 139 (V): HA 3.886 3.886 4.388 -0.502 RESID 139 (V): C 175.889 175.889 174.481 1.408 RESID 139 (V): CA 62.793 62.793 61.007 1.786 RESID 139 (V): CB 30.662 30.662 32.277 -1.615 RESID 139 (V): H 6.610 6.610 8.935 -2.325 RESID 140 (D): N 123.363 123.363 120.773 2.590 RESID 140 (D): C 175.234 175.234 175.023 0.211 RESID 140 (D): CA 50.221 50.221 55.297 -5.076 RESID 140 (D): CB 42.254 42.254 40.686 1.568 RESID 140 (D): H 7.553 7.553 8.296 -0.743 RESID 141 (P): HA 4.682 4.682 4.477 0.205 RESID 141 (P): C 178.678 178.678 177.601 1.077 RESID 141 (P): CA 64.532 64.532 64.198 0.334 RESID 141 (P): CB 31.331 31.331 31.897 -0.566 RESID 142 (S): N 114.421 114.421 114.278 0.143 RESID 142 (S): HA 4.565 4.565 4.380 0.185 RESID 142 (S): C 176.524 176.524 175.881 0.643 RESID 142 (S): CA 58.711 58.711 59.520 -0.809 RESID 142 (S): CB 62.783 62.783 62.539 0.244 RESID 142 (S): H 8.703 8.703 8.316 0.387 RESID 143 (W): N 123.598 123.598 122.999 0.599 RESID 143 (W): HA 4.136 4.136 4.160 -0.024 RESID 143 (W): C 177.113 177.113 178.044 -0.931 RESID 143 (W): CA 59.803 59.803 62.306 -2.502 RESID 143 (W): CB 26.364 26.364 29.303 -2.939 RESID 143 (W): H 8.374 8.374 7.705 0.669 RESID 144 (K): N 119.293 119.293 116.955 2.338 RESID 144 (K): HA 2.719 2.719 3.828 -1.109 RESID 144 (K): C 177.243 177.243 178.318 -1.075 RESID 144 (K): CA 58.851 58.851 59.605 -0.754 RESID 144 (K): CB 29.373 29.373 31.845 -2.472 RESID 144 (K): H 7.196 7.196 8.562 -1.366 RESID 145 (K): N 116.440 116.440 120.303 -3.863 RESID 145 (K): HA 3.490 3.490 4.158 -0.668 RESID 145 (K): C 179.149 179.149 178.683 0.466 RESID 145 (K): CA 59.271 59.271 59.720 -0.449 RESID 145 (K): CB 30.521 30.521 32.260 -1.739 RESID 145 (K): H 7.389 7.389 8.184 -0.795 RESID 146 (A): N 118.582 118.582 122.077 -3.495 RESID 146 (A): HA 3.932 3.932 4.018 -0.086 RESID 146 (A): C 179.968 179.968 179.516 0.452 RESID 146 (A): CA 54.241 54.241 55.118 -0.877 RESID 146 (A): CB 17.689 17.689 18.234 -0.545 RESID 146 (A): H 7.112 7.112 8.045 -0.933 RESID 147 (I): N 118.537 118.537 119.110 -0.573 RESID 147 (I): HA 3.642 3.642 3.399 0.243 RESID 147 (I): C 178.919 178.919 178.082 0.837 RESID 147 (I): CA 64.418 64.418 63.660 0.758 RESID 147 (I): CB 36.519 36.519 36.092 0.427 RESID 147 (I): H 6.734 6.734 7.693 -0.959 RESID 148 (Y): N 121.033 121.033 118.051 2.982 RESID 148 (Y): HA 4.489 4.489 3.775 0.714 RESID 148 (Y): C 178.348 178.348 178.175 0.173 RESID 148 (Y): CA 57.389 57.389 59.564 -2.175 RESID 148 (Y): CB 35.280 35.280 36.585 -1.305 RESID 148 (Y): H 8.126 8.126 7.781 0.345 RESID 149 (K): N 114.484 114.484 119.949 -5.465 RESID 149 (K): C 178.051 178.051 178.817 -0.766 RESID 149 (K): CA 59.036 59.036 60.006 -0.970 RESID 149 (K): CB 31.575 31.575 32.631 -1.056 RESID 149 (K): H 7.364 7.364 8.011 -0.648 RESID 150 (V): N 117.812 117.812 115.241 2.571 RESID 150 (V): HA 3.770 3.770 3.822 -0.052 RESID 150 (V): C 178.786 178.786 177.060 1.726 RESID 150 (V): CA 65.070 65.070 65.727 -0.657 RESID 150 (V): CB 29.515 29.515 31.701 -2.186 RESID 150 (V): H 7.254 7.254 7.839 -0.585 RESID 151 (I): N 117.884 117.884 114.457 3.427 RESID 151 (I): C 180.539 180.539 177.491 3.048 RESID 151 (I): CA 61.490 61.490 63.435 -1.945 RESID 151 (I): CB 33.994 33.994 38.106 -4.112 RESID 151 (I): H 8.154 8.154 7.830 0.324 RESID 152 (C): N 118.649 118.649 120.631 -1.982 RESID 152 (C): HA 4.153 4.153 4.623 -0.470 RESID 152 (C): C 174.888 174.888 176.066 -1.178 RESID 152 (C): CA 61.052 61.052 59.865 1.187 RESID 152 (C): CB 36.364 36.364 28.992 7.372 RESID 152 (C): H 8.711 8.711 7.947 0.764 RESID 153 (K): N 118.498 118.498 120.802 -2.304 RESID 153 (K): C 177.389 177.389 175.655 1.734 RESID 153 (K): CA 56.243 56.243 55.650 0.593 RESID 153 (K): CB 31.343 31.343 29.934 1.409 RESID 153 (K): H 6.782 6.782 8.074 -1.292 RESID 154 (L): N 117.318 117.318 119.629 -2.311 RESID 154 (L): HA 4.576 4.576 4.485 0.091 RESID 154 (L): C 177.161 177.161 177.529 -0.368 RESID 154 (L): CA 53.782 53.782 55.619 -1.837 RESID 154 (L): CB 40.881 40.881 43.296 -2.415 RESID 154 (L): H 7.616 7.616 7.837 -0.221 RESID 155 (D): N 121.564 121.564 117.647 3.917 RESID 155 (D): C 177.094 177.094 175.445 1.649 RESID 155 (D): CA 55.732 55.732 53.228 2.503 RESID 155 (D): CB 40.139 40.139 43.135 -2.996 RESID 155 (D): H 7.582 7.582 8.336 -0.754 RESID 156 (S): N 117.352 117.352 114.190 3.162 RESID 156 (S): HA 4.818 4.818 4.622 0.196 RESID 156 (S): C 173.409 173.409 174.549 -1.140 RESID 156 (S): CA 57.073 57.073 57.708 -0.635 RESID 156 (S): CB 65.150 65.150 64.228 0.922 RESID 156 (S): H 8.846 8.846 8.215 0.631 RESID 157 (E): N 120.688 120.688 121.588 -0.900 RESID 157 (E): HA 4.038 4.038 4.278 -0.240 RESID 157 (E): C 176.332 176.332 176.612 -0.280 RESID 157 (E): CA 56.464 56.464 56.356 0.108 RESID 157 (E): CB 29.206 29.206 29.860 -0.654 RESID 157 (E): H 8.356 8.356 8.373 -0.017 RESID 158 (V): N 126.906 126.906 112.411 14.495 RESID 158 (V): HA 3.449 3.449 4.448 -0.999 RESID 158 (V): C 176.382 176.382 173.404 2.978 RESID 158 (V): CA 59.584 59.584 57.904 1.680 RESID 158 (V): CB 31.160 31.160 34.040 -2.880 RESID 158 (V): H 8.561 8.561 7.544 1.017 RESID 159 (P): HA 4.403 4.403 4.224 0.179 RESID 159 (P): C 176.757 176.757 175.502 1.255 RESID 159 (P): CA 63.845 63.845 62.687 1.158 RESID 159 (P): CB 32.106 32.106 31.040 1.066 RESID 160 (E): N 122.904 122.904 122.402 0.502 RESID 160 (E): HA 4.008 4.008 3.892 0.116 RESID 160 (E): C 179.132 179.132 175.710 3.422 RESID 160 (E): CA 59.407 59.407 58.795 0.612 RESID 160 (E): CB 28.991 28.991 30.362 -1.371 RESID 160 (E): H 8.650 8.650 8.435 0.215 RESID 161 (I): N 119.782 119.782 117.513 2.269 RESID 161 (I): HA 4.146 4.146 4.294 -0.148 RESID 161 (I): C 176.176 176.176 174.927 1.249 RESID 161 (I): CA 62.034 62.034 60.267 1.768 RESID 161 (I): CB 37.113 37.113 38.981 -1.868 RESID 161 (I): H 8.448 8.448 7.537 0.911 RESID 162 (F): N 117.594 117.594 124.585 -6.991 RESID 162 (F): C 176.115 176.115 177.382 -1.267 RESID 162 (F): CA 61.009 61.009 60.104 0.905 RESID 162 (F): CB 38.394 38.394 38.801 -0.407 RESID 162 (F): H 8.145 8.145 8.833 -0.688 RESID 163 (K): N 116.083 116.083 120.202 -4.119 RESID 163 (K): C 178.196 178.196 176.590 1.606 RESID 163 (K): CA 58.136 58.136 58.216 -0.080 RESID 163 (K): CB 31.694 31.694 32.759 -1.065 RESID 163 (K): H 8.232 8.232 8.074 0.158 RESID 164 (S): N 113.680 113.680 108.949 4.731 RESID 164 (S): CA 55.205 55.205 56.700 -1.495 RESID 164 (S): CB 63.265 63.265 64.829 -1.565 RESID 164 (S): H 7.708 7.708 7.436 0.272 RESID 165 (P): HA 4.580 4.580 4.566 0.014 RESID 165 (P): C 177.541 177.541 176.497 1.044 RESID 165 (P): CA 63.950 63.950 63.456 0.494 RESID 165 (P): CB 30.686 30.686 31.710 -1.024 RESID 166 (N): N 116.304 116.304 115.383 0.921 RESID 166 (N): HA 5.029 5.029 4.710 0.319 RESID 166 (N): C 175.811 175.811 175.774 0.037 RESID 166 (N): CA 51.962 51.962 53.496 -1.534 RESID 166 (N): CB 37.915 37.915 38.986 -1.071 RESID 166 (N): H 8.216 8.216 8.071 0.145 RESID 167 (C): N 116.078 116.078 120.005 -3.927 RESID 167 (C): HA 4.011 4.011 4.298 -0.287 RESID 167 (C): C 175.057 175.057 176.056 -0.999 RESID 167 (C): CA 59.816 59.816 62.027 -2.211 RESID 167 (C): CB 27.446 27.446 28.230 -0.784 RESID 167 (C): H 7.246 7.246 7.598 -0.352 RESID 168 (L): N 120.082 120.082 119.792 0.290 RESID 168 (L): HA 3.880 3.880 4.320 -0.440 RESID 168 (L): C 178.541 178.541 178.357 0.184 RESID 168 (L): CA 57.734 57.734 57.418 0.316 RESID 168 (L): CB 38.825 38.825 40.848 -2.023 RESID 168 (L): H 8.451 8.451 7.348 1.103 RESID 169 (Q): N 116.700 116.700 119.500 -2.800 RESID 169 (Q): HA 4.064 4.064 3.964 0.100 RESID 169 (Q): C 177.378 177.378 177.418 -0.040 RESID 169 (Q): CA 57.675 57.675 58.912 -1.237 RESID 169 (Q): CB 27.710 27.710 28.076 -0.366 RESID 169 (Q): H 7.665 7.665 8.252 -0.587 RESID 170 (E): N 116.701 116.701 116.413 0.288 RESID 170 (E): HA 4.214 4.214 4.201 0.013 RESID 170 (E): C 177.730 177.730 178.257 -0.527 RESID 170 (E): CA 56.899 56.899 57.577 -0.678 RESID 170 (E): H 7.405 7.405 7.768 -0.363 RESID 171 (L): N 118.021 118.021 116.585 1.436 RESID 171 (L): HA 4.209 4.209 4.245 -0.036 RESID 171 (L): C 177.005 177.005 178.082 -1.077 RESID 171 (L): CA 55.870 55.870 56.050 -0.180 RESID 171 (L): CB 43.680 43.680 42.505 1.175 RESID 171 (L): H 7.823 7.823 7.383 0.440 RESID 172 (L): N 117.580 117.580 117.954 -0.374 RESID 172 (L): HA 4.571 4.571 4.392 0.179 RESID 172 (L): C 176.411 176.411 176.038 0.373 RESID 172 (L): CA 53.972 53.972 54.037 -0.065 RESID 172 (L): CB 40.483 40.483 40.575 -0.092 RESID 172 (L): H 7.306 7.306 7.530 -0.224 RESID 173 (H): N 123.310 123.310 126.033 -2.723 RESID 173 (H): C 179.022 179.022 174.221 4.801 RESID 173 (H): CA 56.693 56.693 55.503 1.190 RESID 173 (H): CB 29.371 29.371 29.057 0.314 RESID 173 (H): H 8.028 8.028 8.701 -0.673 N HA C CA CB H RESID 13 (M): -1.356 ----- -0.353 1.040 -0.317 -0.004 RESID 14 (Q): -1.285 0.129 0.608 -1.552 0.124 0.138 RESID 15 (E): -0.678 ----- 0.521 -0.772 -1.425 -0.617 RESID 16 (G): 0.075 ----- 0.092 -0.471 ----- 0.343 RESID 17 (L): -2.231 ----- 1.044 -1.504 -0.721 0.059 RESID 18 (S): 15.988 ----- ----- -0.163 0.676 3.993 RESID 19 (P): ----- ----- -1.855 ----- ----- ----- RESID 20 (N): 3.733 ----- ----- ----- ----- -0.549 RESID 25 (A): ----- ----- ----- ----- -0.469 ----- RESID 26 (K): -0.949 ----- ----- -2.449 ----- -0.890 RESID 31 (Y): ----- 1.660 -2.013 -0.220 ----- ----- RESID 32 (T): 1.931 0.393 -3.974 -7.472 1.575 0.808 RESID 33 (R): 2.538 ----- 0.596 0.761 -0.688 1.461 RESID 34 (Y): -3.039 ----- ----- -4.462 ----- 0.532 RESID 35 (P): ----- ----- 0.098 ----- ----- ----- RESID 36 (S): -4.625 ----- 2.601 3.150 ----- -0.498 RESID 37 (S): 1.886 ----- 0.901 -0.441 5.611 -0.380 RESID 38 (N): -5.583 -0.176 0.465 -0.100 -0.943 0.705 RESID 39 (M): 2.701 0.425 0.475 1.037 0.254 0.151 RESID 40 (L): -2.832 -0.236 -0.504 0.270 -1.138 -0.225 RESID 41 (K): -0.281 -0.797 -0.238 0.072 -1.070 -0.262 RESID 42 (T): -3.041 0.016 -1.050 -1.037 -0.682 -0.664 RESID 43 (Y): -1.695 -0.162 -3.582 3.394 -0.158 0.266 RESID 44 (F): 2.670 0.115 -0.006 -0.570 -0.226 -0.560 RESID 45 (S): -3.941 -0.076 -1.279 0.822 -0.796 0.060 RESID 46 (D): -1.947 -0.032 -1.771 -2.018 -2.504 1.255 RESID 47 (V): 1.513 0.208 -1.347 -1.155 0.019 0.330 RESID 48 (K): 0.165 0.150 -0.934 -2.034 -2.712 0.010 RESID 49 (F): 10.354 -0.432 0.989 2.466 1.689 0.942 RESID 50 (N): -3.551 ----- 1.113 0.513 ----- -0.770 RESID 51 (R): 1.473 ----- ----- -0.518 ----- -1.003 RESID 52 (C): 2.322 -0.097 1.304 -1.870 ----- -0.298 RESID 53 (I): 3.195 -0.048 0.208 -0.589 0.652 0.102 RESID 54 (T): ----- ----- -0.657 0.693 ----- ----- RESID 55 (S): -3.266 ----- ----- ----- ----- -0.139 RESID 56 (Q): ----- ----- 2.492 ----- ----- ----- RESID 57 (L): -4.155 1.701 0.398 -2.171 -4.396 0.856 RESID 58 (I): 5.368 1.097 -0.600 -0.539 -5.526 0.152 RESID 59 (K): -1.084 ----- -1.074 -1.800 7.189 -0.377 RESID 60 (W): 0.098 -0.730 -0.781 0.779 3.620 -0.201 RESID 61 (F): -0.485 0.026 ----- -0.300 ----- -0.762 RESID 62 (S): 6.395 ----- 1.215 -6.387 ----- 0.354 RESID 63 (N): -5.516 ----- -0.195 4.146 ----- -0.152 RESID 64 (F): -9.745 ----- ----- -4.907 ----- -1.724 RESID 65 (R): -3.551 ----- ----- 0.185 ----- -0.430 RESID 66 (E): 2.082 0.667 -4.160 -0.200 ----- -0.637 RESID 67 (F): -8.596 ----- -1.394 -0.357 ----- -1.229 RESID 68 (Y): -1.305 ----- -0.321 0.560 ----- -1.030 RESID 69 (Y): -3.782 0.175 2.758 -0.286 ----- 0.907 RESID 70 (I): 5.956 0.314 1.729 2.024 -0.974 0.347 RESID 71 (Q): -1.275 0.410 -0.005 -0.375 ----- -0.093 RESID 72 (M): -0.656 -0.001 -1.081 -0.172 ----- -0.060 RESID 73 (E): -2.093 0.305 -1.264 1.124 ----- -0.089 RESID 74 (K): -0.369 -0.026 0.544 0.957 ----- 0.229 RESID 75 (Y): -1.064 -0.198 0.666 4.019 ----- 0.560 RESID 76 (A): 3.755 0.156 -0.299 0.799 0.401 0.268 RESID 77 (R): -3.694 0.034 1.008 0.948 ----- 0.276 RESID 78 (Q): 0.851 -0.132 -0.887 -0.352 -0.867 -0.063 RESID 79 (A): -1.798 0.161 0.033 -0.395 -1.665 -0.202 RESID 80 (I): 1.146 0.124 3.614 1.139 0.648 -0.243 RESID 81 (N): 3.003 -0.151 -0.103 0.225 -1.907 0.106 RESID 82 (D): 0.735 0.041 0.180 0.263 -1.892 0.180 RESID 83 (G): -1.443 ----- 0.803 0.309 ----- -0.159 RESID 84 (V): 1.381 -0.628 1.523 2.994 -3.423 0.078 RESID 85 (T): -1.654 0.079 -0.205 -0.697 0.606 0.575 RESID 86 (S): -1.328 0.404 -0.607 -1.113 0.171 -0.019 RESID 87 (T): 1.441 0.205 0.622 0.389 -0.376 0.239 RESID 88 (E): -0.017 -0.217 -0.213 -0.475 -0.558 -0.524 RESID 89 (E): -1.877 -0.188 -1.222 -0.164 -0.536 -0.218 RESID 90 (L): 3.923 0.272 -1.987 -1.961 -2.304 -0.261 RESID 91 (S): 6.373 0.217 0.797 -1.312 -0.690 0.455 RESID 92 (I): 5.628 0.574 -1.359 -2.462 -0.472 0.095 RESID 93 (T): -5.083 0.303 0.537 -5.410 2.804 -1.354 RESID 94 (R): -11.788 -1.498 -0.779 2.274 -2.834 0.433 RESID 95 (D): -8.562 1.122 -0.376 -4.234 0.682 -1.146 RESID 96 (C): 0.510 ----- -1.692 -3.906 1.023 -0.590 RESID 97 (E): 2.308 ----- -0.203 0.072 0.038 0.533 RESID 98 (L): 0.658 -0.519 -1.142 0.825 -1.995 0.933 RESID 99 (Y): -0.462 ----- -1.100 1.672 1.301 -0.292 RESID 100 (R): -0.272 ----- -0.093 0.139 -0.838 -0.173 RESID 101 (A): -2.200 0.247 2.188 0.123 -0.891 0.515 RESID 102 (L): -3.425 0.555 -0.752 -0.625 0.082 -0.447 RESID 103 (N): 2.103 ----- -0.328 0.794 -0.108 1.016 RESID 104 (M): -6.879 ----- ----- -1.407 -0.817 0.317 RESID 105 (H): -1.949 -0.700 -0.404 -0.034 ----- -0.640 RESID 106 (Y): -4.426 ----- -3.538 -2.910 -0.812 -1.372 RESID 107 (N): 4.419 -0.989 0.766 -1.916 -2.646 -0.065 RESID 108 (K): 4.635 -0.520 2.949 2.627 -1.591 -0.199 RESID 109 (A): -6.714 -0.402 1.754 1.200 -0.459 0.249 RESID 110 (N): -4.589 0.015 -1.446 0.310 -1.712 0.265 RESID 111 (D): -10.599 0.113 -1.947 -2.732 -1.900 -0.231 RESID 112 (F): 2.905 0.245 -1.429 -0.568 ----- 0.458 RESID 113 (E): 6.900 -0.397 -1.845 -2.307 ----- -0.942 RESID 114 (V): 16.842 -1.035 ----- 0.770 1.002 0.338 RESID 115 (P): ----- 0.050 -0.300 -1.255 -1.601 ----- RESID 116 (E): -1.129 ----- 0.473 -1.072 -1.383 0.048 RESID 117 (R): -1.066 ----- -0.699 -1.974 -1.168 0.542 RESID 118 (F): 1.564 -0.050 -0.508 2.860 -0.024 0.152 RESID 119 (L): -1.577 -0.537 -0.274 2.905 -1.278 -0.049 RESID 120 (E): -3.168 ----- 0.748 0.088 -0.400 -0.704 RESID 121 (V): 1.298 -0.280 0.988 0.460 -0.473 0.222 RESID 122 (A): 4.631 -0.083 -1.425 -0.559 -2.040 0.646 RESID 123 (Q): 0.497 ----- -0.468 1.528 ----- 0.325 RESID 124 (I): 1.698 -0.070 0.593 0.684 ----- -0.005 RESID 125 (T): -0.972 ----- -0.805 1.633 ----- 0.211 RESID 126 (L): 1.575 -0.212 0.378 0.636 -0.341 0.607 RESID 127 (R): -1.752 0.046 -0.456 0.717 -1.927 -0.114 RESID 128 (E): -0.983 0.124 2.321 0.281 ----- 0.654 RESID 129 (F): 0.015 -0.043 -0.740 2.080 ----- 0.667 RESID 130 (F): -0.200 -0.085 -1.426 0.784 ----- -0.090 RESID 131 (N): -1.767 0.035 0.514 -1.321 ----- 0.410 RESID 132 (A): -1.879 -0.121 -1.428 0.088 0.200 -0.163 RESID 133 (I): -2.165 -0.760 2.986 -0.045 0.152 -0.095 RESID 134 (I): 3.677 0.028 -0.136 0.208 -2.264 0.782 RESID 135 (A): -0.545 0.238 -0.540 -2.743 -0.600 -1.122 RESID 136 (G): 4.694 ----- 1.519 0.370 ----- 0.147 RESID 137 (K): 0.058 -0.171 2.053 -0.575 0.495 -0.259 RESID 138 (D): -7.212 -1.789 -0.022 0.063 -5.549 0.908 RESID 139 (V): -9.901 -0.502 1.408 1.786 -1.615 -2.325 RESID 140 (D): 2.590 ----- 0.211 -5.076 1.568 -0.743 RESID 141 (P): ----- 0.205 1.077 0.334 -0.566 ----- RESID 142 (S): 0.143 0.185 0.643 -0.809 0.244 0.387 RESID 143 (W): 0.599 -0.024 -0.931 -2.502 -2.939 0.669 RESID 144 (K): 2.338 -1.109 -1.075 -0.754 -2.472 -1.366 RESID 145 (K): -3.863 -0.668 0.466 -0.449 -1.739 -0.795 RESID 146 (A): -3.495 -0.086 0.452 -0.877 -0.545 -0.933 RESID 147 (I): -0.573 0.243 0.837 0.758 0.427 -0.959 RESID 148 (Y): 2.982 0.714 0.173 -2.175 -1.305 0.345 RESID 149 (K): -5.465 ----- -0.766 -0.970 -1.056 -0.648 RESID 150 (V): 2.571 -0.052 1.726 -0.657 -2.186 -0.585 RESID 151 (I): 3.427 ----- 3.048 -1.945 -4.112 0.324 RESID 152 (C): -1.982 -0.470 -1.178 1.187 7.372 0.764 RESID 153 (K): -2.304 ----- 1.734 0.593 1.409 -1.292 RESID 154 (L): -2.311 0.091 -0.368 -1.837 -2.415 -0.221 RESID 155 (D): 3.917 ----- 1.649 2.503 -2.996 -0.754 RESID 156 (S): 3.162 0.196 -1.140 -0.635 0.922 0.631 RESID 157 (E): -0.900 -0.240 -0.280 0.108 -0.654 -0.017 RESID 158 (V): 14.495 -0.999 2.978 1.680 -2.880 1.017 RESID 159 (P): ----- 0.179 1.255 1.158 1.066 ----- RESID 160 (E): 0.502 0.116 3.422 0.612 -1.371 0.215 RESID 161 (I): 2.269 -0.148 1.249 1.768 -1.868 0.911 RESID 162 (F): -6.991 ----- -1.267 0.905 -0.407 -0.688 RESID 163 (K): -4.119 ----- 1.606 -0.080 -1.065 0.158 RESID 164 (S): 4.731 ----- ----- -1.495 -1.565 0.272 RESID 165 (P): ----- 0.014 1.044 0.494 -1.024 ----- RESID 166 (N): 0.921 0.319 0.037 -1.534 -1.071 0.145 RESID 167 (C): -3.927 -0.287 -0.999 -2.211 -0.784 -0.352 RESID 168 (L): 0.290 -0.440 0.184 0.316 -2.023 1.103 RESID 169 (Q): -2.800 0.100 -0.040 -1.237 -0.366 -0.587 RESID 170 (E): 0.288 0.013 -0.527 -0.678 ----- -0.363 RESID 171 (L): 1.436 -0.036 -1.077 -0.180 1.175 0.440 RESID 172 (L): -0.374 0.179 0.373 -0.065 -0.092 -0.224 RESID 173 (H): -2.723 ----- 4.801 1.190 0.314 -0.673 DATA CS_STAT_INFO N RMS: 4.321 ppm Count: 144 Average Difference: 0.237 +/- 4.330 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 104 Average Difference: 0.038 +/- 0.511 ppm DATA CS_STAT_INFO C RMS: 1.447 ppm Count: 141 Average Difference: -0.061 +/- 1.451 ppm DATA CS_STAT_INFO CA RMS: 1.858 ppm Count: 148 Average Difference: 0.269 +/- 1.845 ppm DATA CS_STAT_INFO CB RMS: 2.011 ppm Count: 112 Average Difference: 0.633 +/- 1.918 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 144 Average Difference: 0.025 +/- 0.716 ppm