For BMRB entry 19988: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 118.129 3.560 RESID 101 (W): HA 4.939 4.939 4.769 0.170 RESID 101 (W): C 175.716 175.716 174.156 1.560 RESID 101 (W): CA 56.771 56.771 55.380 1.391 RESID 101 (W): CB 29.973 29.973 29.860 0.113 RESID 101 (W): H 8.581 8.581 7.924 0.657 RESID 104 (P): HA 4.226 4.226 4.503 -0.277 RESID 104 (P): C 177.413 177.413 176.771 0.642 RESID 104 (P): CA 62.522 62.522 61.152 1.370 RESID 104 (P): CB 32.719 32.719 32.633 0.086 RESID 105 (E): N 119.946 119.946 119.504 0.442 RESID 105 (E): HA 4.149 4.149 4.161 -0.012 RESID 105 (E): C 177.649 177.649 178.359 -0.710 RESID 105 (E): CA 58.786 58.786 58.451 0.335 RESID 105 (E): CB 29.973 29.973 29.265 0.708 RESID 105 (E): H 8.673 8.673 8.862 -0.189 RESID 106 (E): N 116.207 116.207 118.693 -2.486 RESID 106 (E): HA 4.052 4.052 4.361 -0.309 RESID 106 (E): C 174.918 174.918 175.986 -1.068 RESID 106 (E): CA 59.459 59.459 57.405 2.054 RESID 106 (E): CB 32.021 32.021 29.951 2.070 RESID 106 (E): H 9.385 9.385 8.779 0.606 RESID 107 (L): N 117.569 117.569 118.373 -0.804 RESID 107 (L): HA 5.163 5.163 4.886 0.277 RESID 107 (L): C 174.044 174.044 175.415 -1.371 RESID 107 (L): CA 52.618 52.618 53.579 -0.961 RESID 107 (L): CB 46.059 46.059 45.478 0.581 RESID 107 (L): H 7.713 7.713 7.405 0.308 RESID 108 (E): N 115.925 115.925 119.282 -3.357 RESID 108 (E): HA 4.045 4.045 4.698 -0.653 RESID 108 (E): C 173.046 173.046 173.963 -0.917 RESID 108 (E): CA 53.654 53.654 54.849 -1.195 RESID 108 (E): CB 32.770 32.770 33.928 -1.157 RESID 108 (E): H 8.756 8.756 8.697 0.059 RESID 109 (L): N 123.332 123.332 127.731 -4.399 RESID 109 (L): HA 4.394 4.394 4.395 -0.001 RESID 109 (L): C 175.840 175.840 175.176 0.664 RESID 109 (L): CA 52.430 52.430 53.397 -0.967 RESID 109 (L): CB 41.969 41.969 41.131 0.838 RESID 109 (L): H 7.578 7.578 8.217 -0.639 RESID 110 (A): N 128.901 128.901 130.809 -1.908 RESID 110 (A): HA 4.503 4.503 4.676 -0.173 RESID 110 (A): C 175.118 175.118 175.350 -0.232 RESID 110 (A): CA 50.489 50.489 50.163 0.326 RESID 110 (A): CB 21.980 21.980 21.771 0.208 RESID 110 (A): H 8.682 8.682 8.964 -0.282 RESID 111 (L): N 121.899 121.899 125.000 -3.101 RESID 111 (L): HA 4.912 4.912 5.214 -0.302 RESID 111 (L): C 176.659 176.659 176.953 -0.294 RESID 111 (L): CA 53.987 53.987 53.637 0.350 RESID 111 (L): CB 44.021 44.021 41.822 2.199 RESID 111 (L): H 8.152 8.152 8.776 -0.624 RESID 112 (Q): N 124.125 124.125 124.592 -0.467 RESID 112 (Q): HA 4.516 4.516 4.454 0.062 RESID 112 (Q): C 175.433 175.433 175.604 -0.171 RESID 112 (Q): CA 55.219 55.219 54.933 0.286 RESID 112 (Q): CB 31.022 31.022 29.941 1.081 RESID 112 (Q): H 8.824 8.824 8.532 0.292 RESID 113 (D): N 128.737 128.737 125.380 3.357 RESID 113 (D): HA 4.300 4.300 4.312 -0.012 RESID 113 (D): C 176.072 176.072 176.223 -0.151 RESID 113 (D): CA 55.627 55.627 54.546 1.081 RESID 113 (D): CB 39.773 39.773 40.689 -0.916 RESID 113 (D): H 9.515 9.515 9.024 0.491 RESID 114 (G): N 103.271 103.271 103.805 -0.534 RESID 114 (G): C 173.692 173.692 173.660 0.032 RESID 114 (G): CA 45.514 45.514 44.796 0.718 RESID 114 (G): H 8.530 8.530 8.070 0.460 RESID 115 (Q): N 119.635 119.635 121.211 -1.576 RESID 115 (Q): HA 4.649 4.649 4.330 0.319 RESID 115 (Q): C 175.094 175.094 174.815 0.279 RESID 115 (Q): CA 53.785 53.785 55.098 -1.313 RESID 115 (Q): CB 31.045 31.045 30.180 0.865 RESID 115 (Q): H 7.842 7.842 7.584 0.258 RESID 116 (R): N 124.694 124.694 124.957 -0.263 RESID 116 (R): HA 4.718 4.718 4.690 0.028 RESID 116 (R): C 175.702 175.702 175.664 0.038 RESID 116 (R): CA 56.621 56.621 55.162 1.459 RESID 116 (R): CB 30.348 30.348 29.810 0.538 RESID 116 (R): H 8.727 8.727 8.491 0.236 RESID 117 (C): N 121.704 121.704 125.307 -3.603 RESID 117 (C): HA 4.950 4.950 4.605 0.345 RESID 117 (C): C 171.624 171.624 173.888 -2.264 RESID 117 (C): CA 56.249 56.249 57.304 -1.055 RESID 117 (C): CB 30.804 30.804 29.392 1.412 RESID 117 (C): H 8.893 8.893 9.073 -0.180 RESID 118 (V): N 120.210 120.210 123.972 -3.762 RESID 118 (V): HA 4.562 4.562 4.415 0.147 RESID 118 (V): C 174.374 174.374 174.964 -0.590 RESID 118 (V): CA 61.711 61.711 61.512 0.199 RESID 118 (V): CB 33.294 33.294 31.153 2.141 RESID 118 (V): H 8.236 8.236 8.836 -0.600 RESID 119 (R): N 127.170 127.170 125.400 1.770 RESID 119 (R): HA 5.185 5.185 5.208 -0.023 RESID 119 (R): C 174.449 174.449 174.977 -0.528 RESID 119 (R): CA 53.298 53.298 52.630 0.668 RESID 119 (R): CB 35.028 35.028 33.705 1.323 RESID 119 (R): H 9.065 9.065 8.746 0.319 RESID 120 (A): N 125.495 125.495 123.614 1.881 RESID 120 (A): HA 4.552 4.552 4.521 0.031 RESID 120 (A): C 178.901 178.901 176.919 1.982 RESID 120 (A): CA 52.523 52.523 52.270 0.253 RESID 120 (A): CB 18.751 18.751 19.821 -1.070 RESID 120 (A): H 8.799 8.799 8.991 -0.192 RESID 121 (R): N 125.858 125.858 126.868 -1.010 RESID 121 (R): HA 4.170 4.170 4.291 -0.121 RESID 121 (R): C 175.255 175.255 176.641 -1.386 RESID 121 (R): CA 57.952 57.952 58.321 -0.369 RESID 121 (R): CB 31.133 31.133 31.137 -0.004 RESID 121 (R): H 9.321 9.321 8.355 0.966 RESID 122 (L): N 118.332 118.332 118.996 -0.664 RESID 122 (L): HA 4.582 4.582 4.614 -0.032 RESID 122 (L): C 174.106 174.106 175.464 -1.358 RESID 122 (L): CA 53.163 53.163 53.532 -0.369 RESID 122 (L): CB 43.568 43.568 44.258 -0.690 RESID 122 (L): H 7.687 7.687 7.977 -0.290 RESID 123 (S): N 112.317 112.317 117.041 -4.724 RESID 123 (S): HA 4.765 4.765 4.812 -0.047 RESID 123 (S): C 174.796 174.796 173.978 0.818 RESID 123 (S): CA 58.708 58.708 57.888 0.820 RESID 123 (S): CB 63.021 63.021 63.231 -0.210 RESID 123 (S): H 8.177 8.177 8.341 -0.164 RESID 124 (L): N 125.721 125.721 127.923 -2.202 RESID 124 (L): HA 4.740 4.740 4.432 0.308 RESID 124 (L): C 176.310 176.310 176.675 -0.365 RESID 124 (L): CA 53.137 53.137 54.300 -1.163 RESID 124 (L): CB 43.051 43.051 40.883 2.167 RESID 124 (L): H 9.345 9.345 8.168 1.177 RESID 125 (T): N 113.632 113.632 115.237 -1.605 RESID 125 (T): HA 4.234 4.234 4.505 -0.271 RESID 125 (T): C 173.231 173.231 174.146 -0.915 RESID 125 (T): CA 60.434 60.434 60.713 -0.279 RESID 125 (T): CB 70.534 70.534 69.661 0.873 RESID 125 (T): H 7.415 7.415 8.249 -0.834 RESID 126 (E): N 121.126 121.126 125.187 -4.061 RESID 126 (E): HA 3.449 3.449 3.969 -0.520 RESID 126 (E): C 177.541 177.541 177.283 0.258 RESID 126 (E): CA 58.258 58.258 57.212 1.046 RESID 126 (E): CB 29.257 29.257 28.468 0.789 RESID 126 (E): H 8.252 8.252 8.890 -0.638 RESID 127 (G): N 114.185 114.185 112.961 1.224 RESID 127 (G): C 174.618 174.618 174.029 0.589 RESID 127 (G): CA 44.839 44.839 44.720 0.119 RESID 127 (G): H 8.747 8.747 9.204 -0.457 RESID 128 (L): N 125.575 125.575 122.753 2.822 RESID 128 (L): HA 4.002 4.002 4.420 -0.418 RESID 128 (L): C 175.097 175.097 175.098 -0.001 RESID 128 (L): CA 56.743 56.743 55.730 1.013 RESID 128 (L): CB 41.777 41.777 42.748 -0.971 RESID 128 (L): H 7.386 7.386 7.856 -0.470 RESID 129 (S): N 117.876 117.876 118.803 -0.927 RESID 129 (S): HA 5.632 5.632 5.136 0.496 RESID 129 (S): C 172.463 172.463 172.936 -0.473 RESID 129 (S): CA 56.679 56.679 57.343 -0.664 RESID 129 (S): CB 67.201 67.201 66.121 1.080 RESID 129 (S): H 7.844 7.844 7.884 -0.040 RESID 130 (W): N 121.053 121.053 121.506 -0.453 RESID 130 (W): HA 5.277 5.277 4.998 0.279 RESID 130 (W): C 173.949 173.949 177.024 -3.075 RESID 130 (W): CA 58.001 58.001 56.287 1.714 RESID 130 (W): CB 32.937 32.937 31.980 0.957 RESID 130 (W): H 9.715 9.715 9.240 0.475 RESID 131 (G): N 109.234 109.234 108.567 0.667 RESID 131 (G): C 169.780 169.780 172.455 -2.675 RESID 131 (G): CA 43.517 43.517 43.352 0.165 RESID 131 (G): H 8.040 8.040 8.398 -0.358 RESID 132 (P): HA 2.708 2.708 3.889 -1.181 RESID 132 (P): C 175.245 175.245 175.286 -0.041 RESID 132 (P): CA 60.742 60.742 61.646 -0.904 RESID 132 (P): CB 35.037 35.037 31.439 3.598 RESID 133 (F): N 118.611 118.611 120.756 -2.145 RESID 133 (F): HA 4.556 4.556 4.486 0.070 RESID 133 (F): C 174.561 174.561 174.631 -0.070 RESID 133 (F): CA 55.647 55.647 56.386 -0.739 RESID 133 (F): CB 41.031 41.031 42.682 -1.651 RESID 133 (F): H 8.854 8.854 8.427 0.427 RESID 134 (Y): N 122.925 122.925 119.723 3.202 RESID 134 (Y): HA 4.753 4.753 4.635 0.118 RESID 134 (Y): C 175.261 175.261 175.927 -0.666 RESID 134 (Y): CA 58.290 58.290 58.084 0.206 RESID 134 (Y): CB 38.154 38.154 39.636 -1.482 RESID 134 (Y): H 8.735 8.735 8.609 0.126 RESID 135 (G): N 111.845 111.845 110.565 1.280 RESID 135 (G): C 171.876 171.876 172.066 -0.190 RESID 135 (G): CA 44.964 44.964 45.421 -0.457 RESID 135 (G): H 7.892 7.892 8.175 -0.283 RESID 136 (S): N 111.553 111.553 113.384 -1.831 RESID 136 (S): HA 4.603 4.603 4.874 -0.271 RESID 136 (S): C 171.887 171.887 172.560 -0.673 RESID 136 (S): CA 57.276 57.276 57.537 -0.261 RESID 136 (S): CB 65.882 65.882 65.549 0.333 RESID 136 (S): H 8.719 8.719 8.333 0.386 RESID 137 (I): N 122.010 122.010 121.645 0.365 RESID 137 (I): HA 4.559 4.559 4.639 -0.080 RESID 137 (I): C 175.751 175.751 174.632 1.119 RESID 137 (I): CA 60.788 60.788 60.817 -0.029 RESID 137 (I): CB 39.372 39.372 41.146 -1.774 RESID 137 (I): H 8.609 8.609 8.452 0.157 RESID 138 (Q): N 127.192 127.192 127.814 -0.622 RESID 138 (Q): HA 4.686 4.686 4.652 0.034 RESID 138 (Q): C 175.218 175.218 175.668 -0.450 RESID 138 (Q): CA 54.394 54.394 54.646 -0.252 RESID 138 (Q): CB 31.463 31.463 28.184 3.279 RESID 138 (Q): H 8.897 8.897 8.474 0.423 RESID 139 (T): N 118.272 118.272 116.002 2.270 RESID 139 (T): HA 4.822 4.822 4.250 0.572 RESID 139 (T): C 174.453 174.453 175.024 -0.571 RESID 139 (T): CA 61.273 61.273 62.090 -0.817 RESID 139 (T): CB 69.879 69.879 69.925 -0.046 RESID 139 (T): H 8.614 8.614 7.937 0.677 RESID 140 (R): N 125.609 125.609 122.646 2.963 RESID 140 (R): HA 4.368 4.368 4.368 -0.000 RESID 140 (R): C 175.791 175.791 175.435 0.356 RESID 140 (R): CA 56.130 56.130 55.736 0.394 RESID 140 (R): CB 31.394 31.394 30.107 1.287 RESID 140 (R): H 8.427 8.427 8.585 -0.158 RESID 141 (A): N 126.259 126.259 127.612 -1.353 RESID 141 (A): HA 4.321 4.321 4.555 -0.234 RESID 141 (A): C 177.438 177.438 176.595 0.843 RESID 141 (A): CA 52.549 52.549 52.386 0.162 RESID 141 (A): CB 19.065 19.065 19.417 -0.352 RESID 141 (A): H 8.514 8.514 8.495 0.019 RESID 142 (L): N 121.708 121.708 117.434 4.274 RESID 142 (L): HA 4.366 4.366 4.601 -0.235 RESID 142 (L): C 177.090 177.090 175.395 1.695 RESID 142 (L): CA 54.990 54.990 53.121 1.869 RESID 142 (L): CB 42.582 42.582 45.109 -2.527 RESID 142 (L): H 8.197 8.197 7.504 0.693 RESID 143 (S): N 118.236 118.236 115.997 2.239 RESID 143 (S): HA 4.845 4.845 4.859 -0.014 RESID 143 (S): C 173.493 173.493 173.670 -0.177 RESID 143 (S): CA 55.931 55.931 56.340 -0.409 RESID 143 (S): CB 64.046 64.046 64.707 -0.661 RESID 143 (S): H 8.418 8.418 8.498 -0.080 RESID 144 (P): HA 4.425 4.425 4.733 -0.308 RESID 144 (P): C 177.228 177.228 177.161 0.067 RESID 144 (P): CA 64.026 64.026 64.489 -0.463 RESID 144 (P): CB 32.005 32.005 32.003 0.002 RESID 145 (E): N 118.249 118.249 116.845 1.404 RESID 145 (E): HA 4.264 4.264 4.218 0.046 RESID 145 (E): C 176.258 176.258 176.956 -0.698 RESID 145 (E): CA 57.105 57.105 57.524 -0.419 RESID 145 (E): CB 29.558 29.558 29.205 0.353 RESID 145 (E): H 8.479 8.479 8.471 0.008 RESID 146 (R): N 119.556 119.556 118.015 1.541 RESID 146 (R): HA 4.357 4.357 4.491 -0.134 RESID 146 (R): C 175.537 175.537 176.683 -1.146 RESID 146 (R): CA 55.963 55.963 57.094 -1.131 RESID 146 (R): CB 29.289 29.289 32.301 -3.012 RESID 146 (R): H 7.814 7.814 7.877 -0.062 RESID 149 (P): HA 4.467 4.467 4.679 -0.212 RESID 149 (P): C 177.074 177.074 176.588 0.486 RESID 149 (P): CA 63.412 63.412 63.014 0.398 RESID 149 (P): CB 32.238 32.238 32.556 -0.318 RESID 150 (G): N 108.783 108.783 110.072 -1.289 RESID 150 (G): C 171.221 171.221 173.280 -2.059 RESID 150 (G): CA 44.560 44.560 44.608 -0.048 RESID 150 (G): H 8.139 8.139 7.963 0.176 RESID 151 (P): HA 4.481 4.481 4.589 -0.108 RESID 151 (P): C 176.909 176.909 177.074 -0.165 RESID 151 (P): CA 62.663 62.663 63.094 -0.431 RESID 151 (P): CB 32.428 32.428 31.742 0.686 RESID 152 (A): N 124.176 124.176 119.717 4.459 RESID 152 (A): HA 4.250 4.250 4.184 0.066 RESID 152 (A): C 177.242 177.242 177.704 -0.462 RESID 152 (A): CA 53.534 53.534 53.779 -0.244 RESID 152 (A): CB 19.332 19.332 19.198 0.134 RESID 152 (A): H 8.638 8.638 7.889 0.749 RESID 153 (V): N 116.171 116.171 118.951 -2.780 RESID 153 (V): HA 4.906 4.906 4.534 0.372 RESID 153 (V): C 175.243 175.243 174.819 0.424 RESID 153 (V): CA 60.323 60.323 61.407 -1.083 RESID 153 (V): CB 34.073 34.073 32.602 1.471 RESID 153 (V): H 7.655 7.655 7.223 0.432 RESID 154 (T): N 117.976 117.976 117.194 0.782 RESID 154 (T): HA 4.547 4.547 4.518 0.029 RESID 154 (T): C 172.201 172.201 172.712 -0.511 RESID 154 (T): CA 60.572 60.572 60.715 -0.143 RESID 154 (T): CB 71.880 71.880 71.136 0.744 RESID 154 (T): H 8.834 8.834 8.221 0.613 RESID 155 (L): N 125.573 125.573 120.476 5.097 RESID 155 (L): HA 4.435 4.435 4.936 -0.501 RESID 155 (L): C 174.919 174.919 176.450 -1.531 RESID 155 (L): CA 54.200 54.200 53.964 0.236 RESID 155 (L): CB 43.344 43.344 42.751 0.593 RESID 155 (L): H 8.725 8.725 8.520 0.205 RESID 156 (M): N 129.631 129.631 125.642 3.989 RESID 156 (M): HA 4.831 4.831 4.723 0.108 RESID 156 (M): C 174.332 174.332 174.822 -0.490 RESID 156 (M): CA 54.277 54.277 55.173 -0.896 RESID 156 (M): CB 30.842 30.842 31.570 -0.728 RESID 156 (M): H 9.046 9.046 9.227 -0.181 RESID 157 (V): N 114.943 114.943 118.110 -3.167 RESID 157 (V): HA 4.781 4.781 4.584 0.197 RESID 157 (V): C 175.150 175.150 174.806 0.344 RESID 157 (V): CA 58.419 58.419 58.960 -0.541 RESID 157 (V): CB 36.266 36.266 34.786 1.480 RESID 157 (V): H 7.392 7.392 7.603 -0.211 RESID 158 (D): N 121.797 121.797 121.374 0.423 RESID 158 (D): HA 4.490 4.490 4.421 0.069 RESID 158 (D): C 177.393 177.393 177.566 -0.173 RESID 158 (D): CA 55.171 55.171 55.282 -0.111 RESID 158 (D): CB 42.484 42.484 41.653 0.831 RESID 158 (D): H 8.917 8.917 8.788 0.129 RESID 159 (E): N 122.457 122.457 123.290 -0.833 RESID 159 (E): HA 3.867 3.867 4.120 -0.253 RESID 159 (E): C 177.007 177.007 176.415 0.592 RESID 159 (E): CA 59.472 59.472 58.163 1.309 RESID 159 (E): CB 29.512 29.512 29.675 -0.163 RESID 159 (E): H 8.778 8.778 8.767 0.011 RESID 160 (S): N 111.958 111.958 112.194 -0.236 RESID 160 (S): HA 4.369 4.369 4.561 -0.192 RESID 160 (S): C 174.257 174.257 174.252 0.005 RESID 160 (S): CA 58.486 58.486 59.113 -0.627 RESID 160 (S): CB 63.796 63.796 64.146 -0.350 RESID 160 (S): H 8.346 8.346 8.154 0.192 RESID 161 (C): N 124.230 124.230 123.652 0.578 RESID 161 (C): HA 4.325 4.325 4.426 -0.101 RESID 161 (C): C 177.266 177.266 176.785 0.481 RESID 161 (C): CA 59.255 59.255 60.007 -0.751 RESID 161 (C): CB 27.776 27.776 29.172 -1.396 RESID 161 (C): H 7.860 7.860 7.746 0.114 RESID 162 (W): N 132.216 132.216 127.876 4.340 RESID 162 (W): HA 4.261 4.261 4.319 -0.058 RESID 162 (W): C 176.655 176.655 176.526 0.129 RESID 162 (W): CA 59.570 59.570 58.312 1.258 RESID 162 (W): CB 27.763 27.763 27.169 0.594 RESID 162 (W): H 8.297 8.297 9.055 -0.758 RESID 163 (L): N 118.647 118.647 118.847 -0.200 RESID 163 (L): HA 3.156 3.156 3.294 -0.138 RESID 163 (L): C 179.052 179.052 176.808 2.244 RESID 163 (L): CA 56.800 56.800 56.489 0.311 RESID 163 (L): CB 41.697 41.697 40.867 0.830 RESID 163 (L): H 6.557 6.557 6.417 0.140 RESID 164 (R): N 114.192 114.192 113.463 0.729 RESID 164 (R): HA 3.842 3.842 4.213 -0.371 RESID 164 (R): C 176.507 176.507 177.191 -0.684 RESID 164 (R): CA 58.043 58.043 56.086 1.957 RESID 164 (R): CB 30.289 30.289 30.624 -0.335 RESID 164 (R): H 7.380 7.380 7.376 0.004 RESID 165 (M): N 115.197 115.197 118.283 -3.086 RESID 165 (M): HA 4.394 4.394 4.558 -0.164 RESID 165 (M): C 176.330 176.330 176.364 -0.034 RESID 165 (M): CA 55.206 55.206 55.105 0.101 RESID 165 (M): CB 33.038 33.038 33.477 -0.439 RESID 165 (M): H 7.893 7.893 7.679 0.214 RESID 166 (L): N 118.629 118.629 120.722 -2.093 RESID 166 (L): HA 4.432 4.432 4.577 -0.145 RESID 166 (L): C 174.419 174.419 174.613 -0.194 RESID 166 (L): CA 52.573 52.573 52.878 -0.305 RESID 166 (L): CB 42.127 42.127 41.683 0.444 RESID 166 (L): H 6.970 6.970 7.311 -0.341 RESID 167 (P): HA 4.540 4.540 4.480 0.060 RESID 167 (P): C 175.900 175.900 176.113 -0.213 RESID 167 (P): CA 63.100 63.100 62.597 0.503 RESID 167 (P): CB 31.647 31.647 32.221 -0.574 RESID 168 (Q): N 122.538 122.538 121.331 1.207 RESID 168 (Q): HA 5.512 5.512 5.104 0.408 RESID 168 (Q): C 177.666 177.666 176.069 1.597 RESID 168 (Q): CA 54.104 54.104 55.385 -1.281 RESID 168 (Q): CB 29.767 29.767 30.106 -0.339 RESID 168 (Q): H 8.520 8.520 8.420 0.100 RESID 169 (V): N 116.078 116.078 118.221 -2.143 RESID 169 (V): HA 4.859 4.859 4.610 0.249 RESID 169 (V): C 176.343 176.343 174.648 1.695 RESID 169 (V): CA 58.940 58.940 59.868 -0.928 RESID 169 (V): CB 34.611 34.611 34.533 0.078 RESID 169 (V): H 9.070 9.070 9.222 -0.152 RESID 170 (L): N 118.127 118.127 123.332 -5.205 RESID 170 (L): HA 4.592 4.592 4.705 -0.113 RESID 170 (L): C 178.106 178.106 176.447 1.659 RESID 170 (L): CA 55.888 55.888 54.820 1.068 RESID 170 (L): CB 43.934 43.934 42.438 1.496 RESID 170 (L): H 8.616 8.616 8.683 -0.067 RESID 171 (T): N 106.822 106.822 108.893 -2.071 RESID 171 (T): HA 4.795 4.795 4.567 0.228 RESID 171 (T): C 174.293 174.293 174.735 -0.442 RESID 171 (T): CA 58.935 58.935 60.669 -1.734 RESID 171 (T): CB 71.215 71.215 70.315 0.900 RESID 171 (T): H 7.224 7.224 7.416 -0.192 RESID 172 (E): N 121.961 121.961 120.099 1.862 RESID 172 (E): HA 3.836 3.836 4.250 -0.414 RESID 172 (E): C 178.898 178.898 177.000 1.898 RESID 172 (E): CA 59.547 59.547 58.222 1.325 RESID 172 (E): CB 29.759 29.759 29.083 0.676 RESID 172 (E): H 9.059 9.059 8.710 0.349 RESID 173 (E): N 117.271 117.271 119.095 -1.824 RESID 173 (E): HA 3.977 3.977 4.125 -0.148 RESID 173 (E): C 177.243 177.243 178.262 -1.019 RESID 173 (E): CA 59.538 59.538 58.642 0.896 RESID 173 (E): CB 29.077 29.077 29.379 -0.302 RESID 173 (E): H 8.683 8.683 8.536 0.147 RESID 174 (A): N 118.548 118.548 120.536 -1.988 RESID 174 (A): HA 4.151 4.151 3.984 0.167 RESID 174 (A): C 177.191 177.191 176.274 0.917 RESID 174 (A): CA 52.406 52.406 53.107 -0.701 RESID 174 (A): CB 19.554 19.554 18.504 1.050 RESID 174 (A): H 7.246 7.246 8.025 -0.779 RESID 175 (A): N 121.587 121.587 118.531 3.056 RESID 175 (A): HA 4.277 4.277 4.570 -0.293 RESID 175 (A): C 176.928 176.928 177.231 -0.303 RESID 175 (A): CA 51.969 51.969 51.555 0.414 RESID 175 (A): CB 21.709 21.709 19.291 2.418 RESID 175 (A): H 7.251 7.251 7.543 -0.292 RESID 176 (N): N 115.090 115.090 121.342 -6.252 RESID 176 (N): HA 4.831 4.831 5.018 -0.187 RESID 176 (N): C 176.966 176.966 174.716 2.250 RESID 176 (N): CA 51.821 51.821 53.496 -1.675 RESID 176 (N): CB 38.915 38.915 40.805 -1.890 RESID 176 (N): H 8.906 8.906 8.565 0.341 RESID 177 (S): N 108.922 108.922 114.306 -5.384 RESID 177 (S): HA 5.768 5.768 5.394 0.374 RESID 177 (S): C 174.000 174.000 172.476 1.524 RESID 177 (S): CA 57.727 57.727 57.837 -0.110 RESID 177 (S): CB 66.424 66.424 66.854 -0.430 RESID 177 (S): H 8.233 8.233 7.537 0.696 RESID 178 (E): N 119.202 119.202 121.447 -2.245 RESID 178 (E): HA 5.781 5.781 5.429 0.352 RESID 178 (E): C 174.864 174.864 175.120 -0.256 RESID 178 (E): CA 54.313 54.313 54.572 -0.259 RESID 178 (E): CB 33.502 33.502 33.494 0.008 RESID 178 (E): H 9.621 9.621 9.187 0.434 RESID 179 (I): N 122.055 122.055 121.382 0.673 RESID 179 (I): HA 5.569 5.569 5.282 0.287 RESID 179 (I): C 173.122 173.122 175.003 -1.881 RESID 179 (I): CA 59.640 59.640 58.645 0.994 RESID 179 (I): CB 40.847 40.847 38.289 2.558 RESID 179 (I): H 8.330 8.330 9.027 -0.697 RESID 180 (Y): N 122.320 122.320 123.080 -0.760 RESID 180 (Y): HA 5.146 5.146 5.154 -0.008 RESID 180 (Y): C 171.960 171.960 172.962 -1.002 RESID 180 (Y): CA 54.643 54.643 55.359 -0.716 RESID 180 (Y): CB 41.379 41.379 41.255 0.124 RESID 180 (Y): H 8.485 8.485 9.206 -0.721 RESID 181 (R): N 121.212 121.212 120.493 0.719 RESID 181 (R): HA 5.237 5.237 5.487 -0.250 RESID 181 (R): C 176.254 176.254 175.528 0.726 RESID 181 (R): CA 54.638 54.638 54.777 -0.139 RESID 181 (R): CB 32.537 32.537 32.254 0.283 RESID 181 (R): H 8.982 8.982 8.766 0.216 RESID 182 (K): N 127.593 127.593 125.254 2.339 RESID 182 (K): HA 4.527 4.527 4.528 -0.001 RESID 182 (K): C 175.574 175.574 175.190 0.384 RESID 182 (K): CA 56.775 56.775 56.208 0.567 RESID 182 (K): CB 35.250 35.250 34.813 0.437 RESID 182 (K): H 9.295 9.295 9.251 0.044 RESID 183 (D): N 127.652 127.652 127.834 -0.182 RESID 183 (D): HA 4.284 4.284 4.392 -0.108 RESID 183 (D): C 175.070 175.070 175.908 -0.838 RESID 183 (D): CA 56.480 56.480 55.109 1.371 RESID 183 (D): CB 39.068 39.068 40.235 -1.167 RESID 183 (D): H 9.479 9.479 9.245 0.234 RESID 184 (D): N 115.373 115.373 115.378 -0.005 RESID 184 (D): HA 4.449 4.449 4.332 0.117 RESID 184 (D): C 174.163 174.163 174.757 -0.594 RESID 184 (D): CA 55.076 55.076 55.909 -0.833 RESID 184 (D): CB 40.167 40.167 40.954 -0.787 RESID 184 (D): H 8.835 8.835 8.786 0.049 RESID 185 (A): N 121.204 121.204 118.165 3.039 RESID 185 (A): HA 4.736 4.736 4.643 0.093 RESID 185 (A): C 174.769 174.769 175.778 -1.009 RESID 185 (A): CA 50.953 50.953 50.806 0.147 RESID 185 (A): CB 23.287 23.287 21.724 1.563 RESID 185 (A): H 7.907 7.907 7.293 0.614 RESID 186 (L): N 116.380 116.380 119.632 -3.252 RESID 186 (L): HA 5.202 5.202 5.032 0.170 RESID 186 (L): C 175.730 175.730 176.155 -0.425 RESID 186 (L): CA 53.001 53.001 53.921 -0.920 RESID 186 (L): CB 44.217 44.217 43.279 0.938 RESID 186 (L): H 8.700 8.700 8.389 0.311 RESID 187 (W): N 119.386 119.386 122.024 -2.638 RESID 187 (W): HA 4.899 4.899 4.943 -0.044 RESID 187 (W): C 173.711 173.711 174.769 -1.058 RESID 187 (W): CA 55.619 55.619 56.292 -0.673 RESID 187 (W): CB 32.305 32.305 32.538 -0.233 RESID 187 (W): H 8.502 8.502 9.188 -0.686 RESID 188 (C): N 120.281 120.281 122.869 -2.588 RESID 188 (C): HA 5.980 5.980 5.898 0.082 RESID 188 (C): C 173.044 173.044 173.872 -0.828 RESID 188 (C): CA 55.965 55.965 56.997 -1.032 RESID 188 (C): CB 30.255 30.255 30.621 -0.366 RESID 188 (C): H 9.296 9.296 9.305 -0.009 RESID 189 (R): N 127.412 127.412 127.443 -0.031 RESID 189 (R): HA 5.763 5.763 5.378 0.385 RESID 189 (R): C 174.909 174.909 174.690 0.219 RESID 189 (R): CA 53.595 53.595 54.168 -0.573 RESID 189 (R): CB 35.422 35.422 33.871 1.550 RESID 189 (R): H 9.656 9.656 9.239 0.417 RESID 190 (V): N 126.214 126.214 124.315 1.899 RESID 190 (V): HA 4.385 4.385 4.648 -0.263 RESID 190 (V): C 178.228 178.228 176.658 1.570 RESID 190 (V): CA 63.620 63.620 61.690 1.930 RESID 190 (V): CB 32.536 32.536 31.449 1.087 RESID 190 (V): H 9.007 9.007 9.042 -0.035 RESID 191 (T): N 120.028 120.028 120.268 -0.240 RESID 191 (T): HA 4.405 4.405 4.430 -0.025 RESID 191 (T): C 174.280 174.280 174.922 -0.642 RESID 191 (T): CA 62.039 62.039 62.791 -0.752 RESID 191 (T): CB 68.849 68.849 69.604 -0.755 RESID 191 (T): H 8.978 8.978 8.728 0.250 RESID 192 (K): N 121.245 121.245 121.489 -0.244 RESID 192 (K): HA 4.611 4.611 4.550 0.061 RESID 192 (K): C 172.664 172.664 174.685 -2.021 RESID 192 (K): CA 54.687 54.687 54.861 -0.174 RESID 192 (K): CB 36.283 36.283 35.890 0.393 RESID 192 (K): H 7.601 7.601 7.712 -0.111 RESID 193 (V): N 116.146 116.146 124.053 -7.907 RESID 193 (V): HA 4.072 4.072 4.555 -0.483 RESID 193 (V): C 177.044 177.044 175.918 1.126 RESID 193 (V): CA 63.908 63.908 61.737 2.171 RESID 193 (V): CB 31.718 31.718 32.414 -0.696 RESID 193 (V): H 8.041 8.041 8.473 -0.432 RESID 194 (V): N 129.003 129.003 129.921 -0.918 RESID 194 (V): HA 4.651 4.651 4.626 0.025 RESID 194 (V): C 173.263 173.263 174.179 -0.916 RESID 194 (V): CA 58.747 58.747 58.779 -0.032 RESID 194 (V): CB 34.609 34.609 33.740 0.869 RESID 194 (V): H 8.061 8.061 8.836 -0.775 RESID 195 (P): HA 4.498 4.498 4.570 -0.072 RESID 195 (P): C 175.914 175.914 176.887 -0.973 RESID 195 (P): CA 61.990 61.990 62.255 -0.265 RESID 195 (P): CB 32.148 32.148 32.267 -0.119 RESID 196 (S): N 114.004 114.004 117.769 -3.765 RESID 196 (S): HA 3.441 3.441 4.178 -0.737 RESID 196 (S): C 176.302 176.302 175.940 0.362 RESID 196 (S): CA 60.396 60.396 59.127 1.269 RESID 196 (S): CB 62.734 62.734 62.714 0.021 RESID 196 (S): H 8.192 8.192 8.349 -0.157 RESID 197 (G): N 116.467 116.467 114.536 1.931 RESID 197 (G): C 174.257 174.257 174.639 -0.382 RESID 197 (G): CA 45.198 45.198 44.977 0.221 RESID 197 (G): H 8.741 8.741 9.109 -0.368 RESID 198 (G): N 109.849 109.849 108.937 0.912 RESID 198 (G): C 172.252 172.252 173.568 -1.316 RESID 198 (G): CA 44.867 44.867 44.184 0.683 RESID 198 (G): H 8.863 8.863 8.062 0.801 RESID 199 (L): N 121.635 121.635 122.698 -1.063 RESID 199 (L): HA 4.696 4.696 5.249 -0.553 RESID 199 (L): C 177.634 177.634 177.531 0.103 RESID 199 (L): CA 55.030 55.030 54.204 0.826 RESID 199 (L): CB 42.253 42.253 43.080 -0.827 RESID 199 (L): H 8.058 8.058 8.277 -0.219 RESID 200 (L): N 121.810 121.810 116.976 4.834 RESID 200 (L): HA 4.930 4.930 4.963 -0.033 RESID 200 (L): C 175.286 175.286 174.692 0.594 RESID 200 (L): CA 54.772 54.772 53.824 0.948 RESID 200 (L): CB 44.270 44.270 44.838 -0.568 RESID 200 (L): H 7.405 7.405 7.752 -0.347 RESID 201 (Y): N 119.080 119.080 117.286 1.794 RESID 201 (Y): HA 4.757 4.757 4.912 -0.155 RESID 201 (Y): C 175.450 175.450 174.992 0.458 RESID 201 (Y): CA 57.667 57.667 56.642 1.025 RESID 201 (Y): CB 42.420 42.420 41.148 1.272 RESID 201 (Y): H 9.097 9.097 8.054 1.043 RESID 202 (V): N 126.404 126.404 120.418 5.986 RESID 202 (V): HA 5.288 5.288 4.909 0.379 RESID 202 (V): C 172.002 172.002 174.441 -2.439 RESID 202 (V): CA 58.901 58.901 59.628 -0.727 RESID 202 (V): CB 36.842 36.842 34.497 2.345 RESID 202 (V): H 9.190 9.190 9.160 0.030 RESID 203 (R): N 126.705 126.705 129.459 -2.754 RESID 203 (R): HA 5.182 5.182 5.261 -0.079 RESID 203 (R): C 175.399 175.399 175.022 0.377 RESID 203 (R): CA 53.671 53.671 53.308 0.363 RESID 203 (R): CB 34.863 34.863 31.262 3.602 RESID 203 (R): H 8.172 8.172 8.937 -0.765 RESID 204 (L): N 124.736 124.736 127.478 -2.742 RESID 204 (L): HA 4.597 4.597 4.413 0.184 RESID 204 (L): C 175.703 175.703 176.694 -0.991 RESID 204 (L): CA 54.272 54.272 54.842 -0.570 RESID 204 (L): CB 40.785 40.785 42.615 -1.830 RESID 204 (L): H 8.779 8.779 7.952 0.827 RESID 205 (V): N 126.242 126.242 123.885 2.357 RESID 205 (V): HA 4.100 4.100 4.055 0.045 RESID 205 (V): C 175.724 175.724 175.174 0.550 RESID 205 (V): CA 63.105 63.105 63.268 -0.163 RESID 205 (V): CB 32.380 32.380 33.106 -0.726 RESID 205 (V): H 8.847 8.847 8.289 0.558 RESID 206 (T): N 117.425 117.425 120.639 -3.214 RESID 206 (T): HA 4.357 4.357 4.507 -0.150 RESID 206 (T): C 174.554 174.554 173.582 0.972 RESID 206 (T): CA 61.378 61.378 60.740 0.638 RESID 206 (T): CB 69.877 69.877 68.866 1.011 RESID 206 (T): H 8.152 8.152 8.047 0.105 RESID 207 (E): N 123.543 123.543 123.292 0.251 RESID 207 (E): HA 4.426 4.426 4.430 -0.004 RESID 207 (E): CA 54.564 54.564 53.349 1.216 RESID 207 (E): CB 29.469 29.469 29.991 -0.522 RESID 207 (E): H 8.205 8.205 8.157 0.048 RESID 210 (G): C 173.289 173.289 173.588 -0.299 RESID 210 (G): CA 45.022 45.022 45.033 -0.011 RESID 211 (A): N 125.193 125.193 122.778 2.415 RESID 211 (A): HA 4.591 4.591 4.152 0.439 RESID 211 (A): CA 50.442 50.442 52.419 -1.977 RESID 211 (A): CB 18.119 18.119 17.789 0.330 RESID 211 (A): H 8.108 8.108 8.322 -0.214 RESID 219 (P): HA 4.438 4.438 4.415 0.023 RESID 219 (P): C 176.795 176.795 175.944 0.851 RESID 219 (P): CA 62.941 62.941 62.806 0.135 RESID 219 (P): CB 31.968 31.968 32.190 -0.222 RESID 220 (V): N 120.453 120.453 123.891 -3.438 RESID 220 (V): HA 4.106 4.106 3.920 0.186 RESID 220 (V): C 175.889 175.889 176.002 -0.113 RESID 220 (V): CA 62.035 62.035 63.075 -1.040 RESID 220 (V): CB 32.842 32.842 32.085 0.757 RESID 220 (V): H 8.188 8.188 8.157 0.031 RESID 221 (E): N 126.286 126.286 126.303 -0.017 RESID 221 (E): HA 4.624 4.624 4.172 0.452 RESID 221 (E): C 174.647 174.647 174.516 0.131 RESID 221 (E): CA 54.194 54.194 56.176 -1.982 RESID 221 (E): CB 29.494 29.494 28.533 0.961 RESID 221 (E): H 8.473 8.473 8.684 -0.211 RESID 222 (P): HA 4.399 4.399 4.574 -0.175 RESID 222 (P): C 177.800 177.800 177.709 0.091 RESID 222 (P): CA 63.817 63.817 62.402 1.415 RESID 222 (P): CB 31.940 31.940 32.405 -0.465 RESID 223 (G): N 109.659 109.659 108.470 1.189 RESID 223 (G): C 174.876 174.876 174.617 0.259 RESID 223 (G): CA 45.329 45.329 44.865 0.463 RESID 223 (G): H 8.537 8.537 8.690 -0.153 RESID 224 (G): N 108.910 108.910 109.737 -0.827 RESID 224 (G): C 173.972 173.972 175.180 -1.208 RESID 224 (G): CA 45.186 45.186 44.239 0.947 RESID 224 (G): H 8.257 8.257 7.922 0.335 RESID 225 (L): N 121.779 121.779 118.667 3.112 RESID 225 (L): HA 4.362 4.362 4.015 0.347 RESID 225 (L): C 176.883 176.883 176.707 0.176 RESID 225 (L): CA 54.765 54.765 56.862 -2.097 RESID 225 (L): CB 42.492 42.492 41.037 1.455 RESID 225 (L): H 8.109 8.109 8.595 -0.486 N HA C CA CB H RESID 104 (P): ----- -0.277 0.642 1.370 0.086 ----- RESID 105 (E): 0.442 -0.012 -0.710 0.335 0.708 -0.189 RESID 106 (E): -2.486 -0.309 -1.068 2.054 2.070 0.606 RESID 107 (L): -0.804 0.277 -1.371 -0.961 0.581 0.308 RESID 108 (E): -3.357 -0.653 -0.917 -1.195 -1.157 0.059 RESID 109 (L): -4.399 -0.001 0.664 -0.967 0.838 -0.639 RESID 110 (A): -1.908 -0.173 -0.232 0.326 0.208 -0.282 RESID 111 (L): -3.101 -0.302 -0.294 0.350 2.199 -0.624 RESID 112 (Q): -0.467 0.062 -0.171 0.286 1.081 0.292 RESID 113 (D): 3.357 -0.012 -0.151 1.081 -0.916 0.491 RESID 114 (G): -0.534 ----- 0.032 0.718 ----- 0.460 RESID 115 (Q): -1.576 0.319 0.279 -1.313 0.865 0.258 RESID 116 (R): -0.263 0.028 0.038 1.459 0.538 0.236 RESID 117 (C): -3.603 0.345 -2.264 -1.055 1.412 -0.180 RESID 118 (V): -3.762 0.147 -0.590 0.199 2.141 -0.600 RESID 119 (R): 1.770 -0.023 -0.528 0.668 1.323 0.319 RESID 120 (A): 1.881 0.031 1.982 0.253 -1.070 -0.192 RESID 121 (R): -1.010 -0.121 -1.386 -0.369 -0.004 0.966 RESID 122 (L): -0.664 -0.032 -1.358 -0.369 -0.690 -0.290 RESID 123 (S): -4.724 -0.047 0.818 0.820 -0.210 -0.164 RESID 124 (L): -2.202 0.308 -0.365 -1.163 2.167 1.177 RESID 125 (T): -1.605 -0.271 -0.915 -0.279 0.873 -0.834 RESID 126 (E): -4.061 -0.520 0.258 1.046 0.789 -0.638 RESID 127 (G): 1.224 ----- 0.589 0.119 ----- -0.457 RESID 128 (L): 2.822 -0.418 -0.001 1.013 -0.971 -0.470 RESID 129 (S): -0.927 0.496 -0.473 -0.664 1.080 -0.040 RESID 130 (W): -0.453 0.279 -3.075 1.714 0.957 0.475 RESID 131 (G): 0.667 ----- -2.675 0.165 ----- -0.358 RESID 132 (P): ----- -1.181 -0.041 -0.904 3.598 ----- RESID 133 (F): -2.145 0.070 -0.070 -0.739 -1.651 0.427 RESID 134 (Y): 3.202 0.118 -0.666 0.206 -1.482 0.126 RESID 135 (G): 1.280 ----- -0.190 -0.457 ----- -0.283 RESID 136 (S): -1.831 -0.271 -0.673 -0.261 0.333 0.386 RESID 137 (I): 0.365 -0.080 1.119 -0.029 -1.774 0.157 RESID 138 (Q): -0.622 0.034 -0.450 -0.252 3.279 0.423 RESID 139 (T): 2.270 0.572 -0.571 -0.817 -0.046 0.677 RESID 140 (R): 2.963 -0.000 0.356 0.394 1.287 -0.158 RESID 141 (A): -1.353 -0.234 0.843 0.162 -0.352 0.019 RESID 142 (L): 4.274 -0.235 1.695 1.869 -2.527 0.693 RESID 143 (S): 2.239 -0.014 -0.177 -0.409 -0.661 -0.080 RESID 144 (P): ----- -0.308 0.067 -0.463 0.002 ----- RESID 145 (E): 1.404 0.046 -0.698 -0.419 0.353 0.008 RESID 146 (R): 1.541 -0.134 -1.146 -1.131 -3.012 -0.062 RESID 149 (P): ----- -0.212 0.486 0.398 -0.318 ----- RESID 150 (G): -1.289 ----- -2.059 -0.048 ----- 0.176 RESID 151 (P): ----- -0.108 -0.165 -0.431 0.686 ----- RESID 152 (A): 4.459 0.066 -0.462 -0.244 0.134 0.749 RESID 153 (V): -2.780 0.372 0.424 -1.083 1.471 0.432 RESID 154 (T): 0.782 0.029 -0.511 -0.143 0.744 0.613 RESID 155 (L): 5.097 -0.501 -1.531 0.236 0.593 0.205 RESID 156 (M): 3.989 0.108 -0.490 -0.896 -0.728 -0.181 RESID 157 (V): -3.167 0.197 0.344 -0.541 1.480 -0.211 RESID 158 (D): 0.423 0.069 -0.173 -0.111 0.831 0.129 RESID 159 (E): -0.833 -0.253 0.592 1.309 -0.163 0.011 RESID 160 (S): -0.236 -0.192 0.005 -0.627 -0.350 0.192 RESID 161 (C): 0.578 -0.101 0.481 -0.751 -1.396 0.114 RESID 162 (W): 4.340 -0.058 0.129 1.258 0.594 -0.758 RESID 163 (L): -0.200 -0.138 2.244 0.311 0.830 0.140 RESID 164 (R): 0.729 -0.371 -0.684 1.957 -0.335 0.004 RESID 165 (M): -3.086 -0.164 -0.034 0.101 -0.439 0.214 RESID 166 (L): -2.093 -0.145 -0.194 -0.305 0.444 -0.341 RESID 167 (P): ----- 0.060 -0.213 0.503 -0.574 ----- RESID 168 (Q): 1.207 0.408 1.597 -1.281 -0.339 0.100 RESID 169 (V): -2.143 0.249 1.695 -0.928 0.078 -0.152 RESID 170 (L): -5.205 -0.113 1.659 1.068 1.496 -0.067 RESID 171 (T): -2.071 0.228 -0.442 -1.734 0.900 -0.192 RESID 172 (E): 1.862 -0.414 1.898 1.325 0.676 0.349 RESID 173 (E): -1.824 -0.148 -1.019 0.896 -0.302 0.147 RESID 174 (A): -1.988 0.167 0.917 -0.701 1.050 -0.779 RESID 175 (A): 3.056 -0.293 -0.303 0.414 2.418 -0.292 RESID 176 (N): -6.252 -0.187 2.250 -1.675 -1.890 0.341 RESID 177 (S): -5.384 0.374 1.524 -0.110 -0.430 0.696 RESID 178 (E): -2.245 0.352 -0.256 -0.259 0.008 0.434 RESID 179 (I): 0.673 0.287 -1.881 0.994 2.558 -0.697 RESID 180 (Y): -0.760 -0.008 -1.002 -0.716 0.124 -0.721 RESID 181 (R): 0.719 -0.250 0.726 -0.139 0.283 0.216 RESID 182 (K): 2.339 -0.001 0.384 0.567 0.437 0.044 RESID 183 (D): -0.182 -0.108 -0.838 1.371 -1.167 0.234 RESID 184 (D): -0.005 0.117 -0.594 -0.833 -0.787 0.049 RESID 185 (A): 3.039 0.093 -1.009 0.147 1.563 0.614 RESID 186 (L): -3.252 0.170 -0.425 -0.920 0.938 0.311 RESID 187 (W): -2.638 -0.044 -1.058 -0.673 -0.233 -0.686 RESID 188 (C): -2.588 0.082 -0.828 -1.032 -0.366 -0.009 RESID 189 (R): -0.031 0.385 0.219 -0.573 1.550 0.417 RESID 190 (V): 1.899 -0.263 1.570 1.930 1.087 -0.035 RESID 191 (T): -0.240 -0.025 -0.642 -0.752 -0.755 0.250 RESID 192 (K): -0.244 0.061 -2.021 -0.174 0.393 -0.111 RESID 193 (V): -7.907 -0.483 1.126 2.171 -0.696 -0.432 RESID 194 (V): -0.918 0.025 -0.916 -0.032 0.869 -0.775 RESID 195 (P): ----- -0.072 -0.973 -0.265 -0.119 ----- RESID 196 (S): -3.765 -0.737 0.362 1.269 0.021 -0.157 RESID 197 (G): 1.931 ----- -0.382 0.221 ----- -0.368 RESID 198 (G): 0.912 ----- -1.316 0.683 ----- 0.801 RESID 199 (L): -1.063 -0.553 0.103 0.826 -0.827 -0.219 RESID 200 (L): 4.834 -0.033 0.594 0.948 -0.568 -0.347 RESID 201 (Y): 1.794 -0.155 0.458 1.025 1.272 1.043 RESID 202 (V): 5.986 0.379 -2.439 -0.727 2.345 0.030 RESID 203 (R): -2.754 -0.079 0.377 0.363 3.602 -0.765 RESID 204 (L): -2.742 0.184 -0.991 -0.570 -1.830 0.827 RESID 205 (V): 2.357 0.045 0.550 -0.163 -0.726 0.558 RESID 206 (T): -3.214 -0.150 0.972 0.638 1.011 0.105 RESID 207 (E): 0.251 -0.004 ----- 1.216 -0.522 0.048 RESID 210 (G): ----- ----- -0.299 -0.011 ----- ----- RESID 211 (A): 2.415 0.439 ----- -1.977 0.330 -0.214 RESID 219 (P): ----- 0.023 0.851 0.135 -0.222 ----- RESID 220 (V): -3.438 0.186 -0.113 -1.040 0.757 0.031 RESID 221 (E): -0.017 0.452 0.131 -1.982 0.961 -0.211 RESID 222 (P): ----- -0.175 0.091 1.415 -0.465 ----- RESID 223 (G): 1.189 ----- 0.259 0.463 ----- -0.153 RESID 224 (G): -0.827 ----- -1.208 0.947 ----- 0.335 RESID 225 (L): 3.112 0.347 0.176 -2.097 1.455 -0.486 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 102 Average Difference: 0.294 +/- 2.675 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 120 Average Difference: 0.009 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 110 Average Difference: 0.132 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 112 Average Difference: -0.039 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 102 Average Difference: -0.312 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 102 Average Difference: -0.042 +/- 0.442 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 120.757 0.932 RESID 101 (W): HA 4.939 4.939 4.882 0.057 RESID 101 (W): C 175.716 175.716 175.095 0.621 RESID 101 (W): CA 56.771 56.771 56.346 0.425 RESID 101 (W): CB 29.973 29.973 30.100 -0.127 RESID 101 (W): H 8.581 8.581 8.425 0.156 RESID 104 (P): HA 4.226 4.226 4.079 0.147 RESID 104 (P): C 177.413 177.413 177.226 0.187 RESID 104 (P): CA 62.522 62.522 62.547 -0.026 RESID 104 (P): CB 32.719 32.719 32.160 0.559 RESID 105 (E): N 119.946 119.946 121.117 -1.171 RESID 105 (E): HA 4.149 4.149 4.086 0.063 RESID 105 (E): C 177.649 177.649 176.744 0.905 RESID 105 (E): CA 58.786 58.786 57.803 0.983 RESID 105 (E): CB 29.973 29.973 29.546 0.427 RESID 105 (E): H 8.673 8.673 8.689 -0.016 RESID 106 (E): N 116.207 116.207 117.159 -0.952 RESID 106 (E): HA 4.052 4.052 4.369 -0.317 RESID 106 (E): C 174.918 174.918 175.745 -0.827 RESID 106 (E): CA 59.459 59.459 57.165 2.294 RESID 106 (E): CB 32.021 32.021 30.209 1.812 RESID 106 (E): H 9.385 9.385 8.427 0.958 RESID 107 (L): N 117.569 117.569 118.601 -1.032 RESID 107 (L): HA 5.163 5.163 5.389 -0.226 RESID 107 (L): C 174.044 174.044 175.579 -1.535 RESID 107 (L): CA 52.618 52.618 52.933 -0.315 RESID 107 (L): CB 46.059 46.059 45.096 0.963 RESID 107 (L): H 7.713 7.713 7.754 -0.041 RESID 108 (E): N 115.925 115.925 118.535 -2.610 RESID 108 (E): HA 4.045 4.045 4.743 -0.698 RESID 108 (E): C 173.046 173.046 173.906 -0.860 RESID 108 (E): CA 53.654 53.654 55.474 -1.820 RESID 108 (E): CB 32.770 32.770 34.451 -1.681 RESID 108 (E): H 8.756 8.756 9.047 -0.291 RESID 109 (L): N 123.332 123.332 125.795 -2.463 RESID 109 (L): HA 4.394 4.394 4.317 0.077 RESID 109 (L): C 175.840 175.840 175.146 0.694 RESID 109 (L): CA 52.430 52.430 53.550 -1.120 RESID 109 (L): CB 41.969 41.969 41.237 0.732 RESID 109 (L): H 7.578 7.578 7.920 -0.342 RESID 110 (A): N 128.901 128.901 131.298 -2.397 RESID 110 (A): HA 4.503 4.503 4.603 -0.100 RESID 110 (A): C 175.118 175.118 175.887 -0.769 RESID 110 (A): CA 50.489 50.489 50.332 0.157 RESID 110 (A): CB 21.980 21.980 21.364 0.616 RESID 110 (A): H 8.682 8.682 9.020 -0.338 RESID 111 (L): N 121.899 121.899 125.116 -3.217 RESID 111 (L): HA 4.912 4.912 5.038 -0.126 RESID 111 (L): C 176.659 176.659 176.950 -0.291 RESID 111 (L): CA 53.987 53.987 53.713 0.274 RESID 111 (L): CB 44.021 44.021 40.873 3.148 RESID 111 (L): H 8.152 8.152 8.784 -0.632 RESID 112 (Q): N 124.125 124.125 124.983 -0.858 RESID 112 (Q): HA 4.516 4.516 4.459 0.057 RESID 112 (Q): C 175.433 175.433 175.813 -0.380 RESID 112 (Q): CA 55.219 55.219 55.050 0.169 RESID 112 (Q): CB 31.022 31.022 29.382 1.640 RESID 112 (Q): H 8.824 8.824 8.351 0.473 RESID 113 (D): N 128.737 128.737 126.851 1.886 RESID 113 (D): HA 4.300 4.300 4.273 0.027 RESID 113 (D): C 176.072 176.072 176.043 0.029 RESID 113 (D): CA 55.627 55.627 55.412 0.215 RESID 113 (D): CB 39.773 39.773 39.868 -0.095 RESID 113 (D): H 9.515 9.515 9.187 0.328 RESID 114 (G): N 103.271 103.271 103.224 0.047 RESID 114 (G): C 173.692 173.692 173.655 0.037 RESID 114 (G): CA 45.514 45.514 44.830 0.684 RESID 114 (G): H 8.530 8.530 8.248 0.282 RESID 115 (Q): N 119.635 119.635 121.245 -1.610 RESID 115 (Q): HA 4.649 4.649 4.339 0.310 RESID 115 (Q): C 175.094 175.094 174.995 0.099 RESID 115 (Q): CA 53.785 53.785 55.103 -1.318 RESID 115 (Q): CB 31.045 31.045 29.902 1.143 RESID 115 (Q): H 7.842 7.842 7.783 0.059 RESID 116 (R): N 124.694 124.694 126.825 -2.131 RESID 116 (R): HA 4.718 4.718 4.347 0.371 RESID 116 (R): C 175.702 175.702 175.680 0.022 RESID 116 (R): CA 56.621 56.621 55.349 1.272 RESID 116 (R): CB 30.348 30.348 28.865 1.483 RESID 116 (R): H 8.727 8.727 8.628 0.099 RESID 117 (C): N 121.704 121.704 121.815 -0.111 RESID 117 (C): HA 4.950 4.950 4.746 0.204 RESID 117 (C): C 171.624 171.624 173.195 -1.571 RESID 117 (C): CA 56.249 56.249 55.438 0.811 RESID 117 (C): CB 30.804 30.804 29.617 1.187 RESID 117 (C): H 8.893 8.893 8.750 0.143 RESID 118 (V): N 120.210 120.210 126.094 -5.884 RESID 118 (V): HA 4.562 4.562 4.154 0.408 RESID 118 (V): C 174.374 174.374 175.109 -0.735 RESID 118 (V): CA 61.711 61.711 62.127 -0.416 RESID 118 (V): CB 33.294 33.294 32.199 1.095 RESID 118 (V): H 8.236 8.236 8.927 -0.691 RESID 119 (R): N 127.170 127.170 126.331 0.839 RESID 119 (R): HA 5.185 5.185 5.431 -0.246 RESID 119 (R): C 174.449 174.449 174.488 -0.039 RESID 119 (R): CA 53.298 53.298 52.803 0.495 RESID 119 (R): CB 35.028 35.028 33.895 1.133 RESID 119 (R): H 9.065 9.065 9.071 -0.006 RESID 120 (A): N 125.495 125.495 125.128 0.367 RESID 120 (A): HA 4.552 4.552 5.058 -0.506 RESID 120 (A): C 178.901 178.901 177.258 1.643 RESID 120 (A): CA 52.523 52.523 50.489 2.034 RESID 120 (A): CB 18.751 18.751 20.639 -1.888 RESID 120 (A): H 8.799 8.799 9.016 -0.217 RESID 121 (R): N 125.858 125.858 124.616 1.242 RESID 121 (R): HA 4.170 4.170 4.308 -0.138 RESID 121 (R): C 175.255 175.255 175.953 -0.698 RESID 121 (R): CA 57.952 57.952 57.993 -0.041 RESID 121 (R): CB 31.133 31.133 30.897 0.236 RESID 121 (R): H 9.321 9.321 8.559 0.762 RESID 122 (L): N 118.332 118.332 119.566 -1.234 RESID 122 (L): HA 4.582 4.582 4.572 0.010 RESID 122 (L): C 174.106 174.106 176.486 -2.380 RESID 122 (L): CA 53.163 53.163 53.052 0.111 RESID 122 (L): CB 43.568 43.568 43.411 0.157 RESID 122 (L): H 7.687 7.687 7.602 0.085 RESID 123 (S): N 112.317 112.317 117.698 -5.381 RESID 123 (S): HA 4.765 4.765 4.622 0.143 RESID 123 (S): C 174.796 174.796 174.183 0.613 RESID 123 (S): CA 58.708 58.708 59.059 -0.351 RESID 123 (S): CB 63.021 63.021 63.542 -0.521 RESID 123 (S): H 8.177 8.177 8.535 -0.358 RESID 124 (L): N 125.721 125.721 128.558 -2.837 RESID 124 (L): HA 4.740 4.740 4.577 0.163 RESID 124 (L): C 176.310 176.310 177.166 -0.856 RESID 124 (L): CA 53.137 53.137 54.205 -1.068 RESID 124 (L): CB 43.051 43.051 42.614 0.437 RESID 124 (L): H 9.345 9.345 8.920 0.425 RESID 125 (T): N 113.632 113.632 114.008 -0.376 RESID 125 (T): HA 4.234 4.234 4.397 -0.163 RESID 125 (T): C 173.231 173.231 174.377 -1.146 RESID 125 (T): CA 60.434 60.434 60.308 0.126 RESID 125 (T): CB 70.534 70.534 70.157 0.376 RESID 125 (T): H 7.415 7.415 8.386 -0.971 RESID 126 (E): N 121.126 121.126 123.386 -2.260 RESID 126 (E): HA 3.449 3.449 4.134 -0.685 RESID 126 (E): C 177.541 177.541 177.221 0.320 RESID 126 (E): CA 58.258 58.258 57.913 0.344 RESID 126 (E): CB 29.257 29.257 28.440 0.817 RESID 126 (E): H 8.252 8.252 8.673 -0.421 RESID 127 (G): N 114.185 114.185 112.358 1.827 RESID 127 (G): C 174.618 174.618 174.010 0.608 RESID 127 (G): CA 44.839 44.839 44.774 0.065 RESID 127 (G): H 8.747 8.747 9.297 -0.550 RESID 128 (L): N 125.575 125.575 123.412 2.163 RESID 128 (L): HA 4.002 4.002 4.284 -0.282 RESID 128 (L): C 175.097 175.097 174.869 0.228 RESID 128 (L): CA 56.743 56.743 56.059 0.684 RESID 128 (L): CB 41.777 41.777 42.461 -0.684 RESID 128 (L): H 7.386 7.386 7.597 -0.211 RESID 129 (S): N 117.876 117.876 120.852 -2.976 RESID 129 (S): HA 5.632 5.632 5.292 0.340 RESID 129 (S): C 172.463 172.463 173.376 -0.913 RESID 129 (S): CA 56.679 56.679 57.452 -0.773 RESID 129 (S): CB 67.201 67.201 65.791 1.410 RESID 129 (S): H 7.844 7.844 7.901 -0.057 RESID 130 (W): N 121.053 121.053 124.425 -3.372 RESID 130 (W): HA 5.277 5.277 4.924 0.353 RESID 130 (W): C 173.949 173.949 177.316 -3.367 RESID 130 (W): CA 58.001 58.001 56.633 1.368 RESID 130 (W): CB 32.937 32.937 30.827 2.110 RESID 130 (W): H 9.715 9.715 9.171 0.544 RESID 131 (G): N 109.234 109.234 108.652 0.582 RESID 131 (G): C 169.780 169.780 172.391 -2.611 RESID 131 (G): CA 43.517 43.517 43.614 -0.097 RESID 131 (G): H 8.040 8.040 8.383 -0.343 RESID 132 (P): HA 2.708 2.708 3.498 -0.790 RESID 132 (P): C 175.245 175.245 175.227 0.018 RESID 132 (P): CA 60.742 60.742 61.949 -1.207 RESID 132 (P): CB 35.037 35.037 31.010 4.027 RESID 133 (F): N 118.611 118.611 123.653 -5.042 RESID 133 (F): HA 4.556 4.556 4.472 0.084 RESID 133 (F): C 174.561 174.561 174.686 -0.125 RESID 133 (F): CA 55.647 55.647 56.447 -0.800 RESID 133 (F): CB 41.031 41.031 41.841 -0.810 RESID 133 (F): H 8.854 8.854 8.251 0.603 RESID 134 (Y): N 122.925 122.925 117.032 5.893 RESID 134 (Y): HA 4.753 4.753 4.712 0.041 RESID 134 (Y): C 175.261 175.261 175.869 -0.608 RESID 134 (Y): CA 58.290 58.290 57.416 0.874 RESID 134 (Y): CB 38.154 38.154 41.240 -3.086 RESID 134 (Y): H 8.735 8.735 8.554 0.181 RESID 135 (G): N 111.845 111.845 110.104 1.741 RESID 135 (G): C 171.876 171.876 172.494 -0.618 RESID 135 (G): CA 44.964 44.964 45.290 -0.326 RESID 135 (G): H 7.892 7.892 8.274 -0.382 RESID 136 (S): N 111.553 111.553 115.426 -3.873 RESID 136 (S): HA 4.603 4.603 4.885 -0.282 RESID 136 (S): C 171.887 171.887 172.647 -0.760 RESID 136 (S): CA 57.276 57.276 58.224 -0.948 RESID 136 (S): CB 65.882 65.882 66.124 -0.241 RESID 136 (S): H 8.719 8.719 9.030 -0.311 RESID 137 (I): N 122.010 122.010 119.494 2.516 RESID 137 (I): HA 4.559 4.559 4.518 0.041 RESID 137 (I): C 175.751 175.751 174.107 1.644 RESID 137 (I): CA 60.788 60.788 60.575 0.213 RESID 137 (I): CB 39.372 39.372 39.055 0.317 RESID 137 (I): H 8.609 8.609 8.391 0.218 RESID 138 (Q): N 127.192 127.192 122.253 4.939 RESID 138 (Q): HA 4.686 4.686 4.549 0.137 RESID 138 (Q): C 175.218 175.218 174.644 0.574 RESID 138 (Q): CA 54.394 54.394 54.128 0.266 RESID 138 (Q): CB 31.463 31.463 30.107 1.357 RESID 138 (Q): H 8.897 8.897 7.916 0.981 RESID 139 (T): N 118.272 118.272 118.428 -0.156 RESID 139 (T): HA 4.822 4.822 4.428 0.394 RESID 139 (T): C 174.453 174.453 174.350 0.103 RESID 139 (T): CA 61.273 61.273 61.226 0.047 RESID 139 (T): CB 69.879 69.879 69.767 0.112 RESID 139 (T): H 8.614 8.614 8.284 0.330 RESID 140 (R): N 125.609 125.609 124.491 1.118 RESID 140 (R): HA 4.368 4.368 4.458 -0.090 RESID 140 (R): C 175.791 175.791 176.272 -0.481 RESID 140 (R): CA 56.130 56.130 56.121 0.009 RESID 140 (R): CB 31.394 31.394 30.616 0.778 RESID 140 (R): H 8.427 8.427 8.665 -0.238 RESID 141 (A): N 126.259 126.259 124.225 2.034 RESID 141 (A): HA 4.321 4.321 4.507 -0.186 RESID 141 (A): C 177.438 177.438 176.214 1.224 RESID 141 (A): CA 52.549 52.549 51.404 1.145 RESID 141 (A): CB 19.065 19.065 19.285 -0.220 RESID 141 (A): H 8.514 8.514 8.157 0.357 RESID 142 (L): N 121.708 121.708 123.824 -2.116 RESID 142 (L): HA 4.366 4.366 4.475 -0.109 RESID 142 (L): C 177.090 177.090 176.567 0.523 RESID 142 (L): CA 54.990 54.990 54.814 0.176 RESID 142 (L): CB 42.582 42.582 42.783 -0.201 RESID 142 (L): H 8.197 8.197 8.262 -0.065 RESID 143 (S): N 118.236 118.236 123.121 -4.885 RESID 143 (S): HA 4.845 4.845 4.875 -0.030 RESID 143 (S): C 173.493 173.493 173.322 0.171 RESID 143 (S): CA 55.931 55.931 55.731 0.200 RESID 143 (S): CB 64.046 64.046 63.288 0.758 RESID 143 (S): H 8.418 8.418 8.609 -0.191 RESID 144 (P): HA 4.425 4.425 4.366 0.059 RESID 144 (P): C 177.228 177.228 176.811 0.417 RESID 144 (P): CA 64.026 64.026 64.121 -0.095 RESID 144 (P): CB 32.005 32.005 32.118 -0.113 RESID 145 (E): N 118.249 118.249 113.778 4.471 RESID 145 (E): HA 4.264 4.264 4.046 0.218 RESID 145 (E): C 176.258 176.258 177.498 -1.240 RESID 145 (E): CA 57.105 57.105 58.314 -1.209 RESID 145 (E): CB 29.558 29.558 28.934 0.624 RESID 145 (E): H 8.479 8.479 8.569 -0.090 RESID 146 (R): N 119.556 119.556 119.346 0.210 RESID 146 (R): HA 4.357 4.357 4.351 0.006 RESID 146 (R): C 175.537 175.537 176.468 -0.931 RESID 146 (R): CA 55.963 55.963 57.080 -1.117 RESID 146 (R): CB 29.289 29.289 32.040 -2.751 RESID 146 (R): H 7.814 7.814 7.794 0.020 RESID 149 (P): HA 4.467 4.467 4.338 0.129 RESID 149 (P): C 177.074 177.074 176.707 0.367 RESID 149 (P): CA 63.412 63.412 63.641 -0.229 RESID 149 (P): CB 32.238 32.238 31.982 0.256 RESID 150 (G): N 108.783 108.783 107.435 1.348 RESID 150 (G): C 171.221 171.221 172.025 -0.804 RESID 150 (G): CA 44.560 44.560 43.795 0.765 RESID 150 (G): H 8.139 8.139 8.044 0.095 RESID 151 (P): HA 4.481 4.481 4.478 0.003 RESID 151 (P): C 176.909 176.909 175.822 1.087 RESID 151 (P): CA 62.663 62.663 62.722 -0.059 RESID 151 (P): CB 32.428 32.428 32.342 0.086 RESID 152 (A): N 124.176 124.176 126.632 -2.456 RESID 152 (A): HA 4.250 4.250 4.554 -0.304 RESID 152 (A): C 177.242 177.242 177.763 -0.521 RESID 152 (A): CA 53.534 53.534 51.924 1.610 RESID 152 (A): CB 19.332 19.332 20.626 -1.294 RESID 152 (A): H 8.638 8.638 9.359 -0.721 RESID 153 (V): N 116.171 116.171 122.596 -6.425 RESID 153 (V): HA 4.906 4.906 4.031 0.875 RESID 153 (V): C 175.243 175.243 174.916 0.327 RESID 153 (V): CA 60.323 60.323 62.601 -2.278 RESID 153 (V): CB 34.073 34.073 31.699 2.374 RESID 153 (V): H 7.655 7.655 8.591 -0.936 RESID 154 (T): N 117.976 117.976 119.160 -1.184 RESID 154 (T): HA 4.547 4.547 4.567 -0.020 RESID 154 (T): C 172.201 172.201 172.981 -0.780 RESID 154 (T): CA 60.572 60.572 59.331 1.241 RESID 154 (T): CB 71.880 71.880 71.169 0.711 RESID 154 (T): H 8.834 8.834 7.956 0.878 RESID 155 (L): N 125.573 125.573 118.265 7.308 RESID 155 (L): HA 4.435 4.435 4.482 -0.047 RESID 155 (L): C 174.919 174.919 176.571 -1.652 RESID 155 (L): CA 54.200 54.200 54.591 -0.391 RESID 155 (L): CB 43.344 43.344 42.006 1.338 RESID 155 (L): H 8.725 8.725 8.339 0.386 RESID 156 (M): N 129.631 129.631 125.105 4.526 RESID 156 (M): HA 4.831 4.831 4.744 0.087 RESID 156 (M): C 174.332 174.332 174.475 -0.143 RESID 156 (M): CA 54.277 54.277 54.826 -0.549 RESID 156 (M): CB 30.842 30.842 31.978 -1.136 RESID 156 (M): H 9.046 9.046 8.303 0.743 RESID 157 (V): N 114.943 114.943 120.670 -5.727 RESID 157 (V): HA 4.781 4.781 4.618 0.163 RESID 157 (V): C 175.150 175.150 174.688 0.462 RESID 157 (V): CA 58.419 58.419 59.267 -0.848 RESID 157 (V): CB 36.266 36.266 35.183 1.083 RESID 157 (V): H 7.392 7.392 7.675 -0.283 RESID 158 (D): N 121.797 121.797 123.770 -1.973 RESID 158 (D): HA 4.490 4.490 4.596 -0.106 RESID 158 (D): C 177.393 177.393 177.492 -0.099 RESID 158 (D): CA 55.171 55.171 54.762 0.409 RESID 158 (D): CB 42.484 42.484 41.652 0.832 RESID 158 (D): H 8.917 8.917 8.506 0.411 RESID 159 (E): N 122.457 122.457 119.380 3.077 RESID 159 (E): HA 3.867 3.867 4.174 -0.307 RESID 159 (E): C 177.007 177.007 176.315 0.692 RESID 159 (E): CA 59.472 59.472 57.737 1.735 RESID 159 (E): CB 29.512 29.512 29.875 -0.364 RESID 159 (E): H 8.778 8.778 8.669 0.109 RESID 160 (S): N 111.958 111.958 112.713 -0.755 RESID 160 (S): HA 4.369 4.369 4.379 -0.010 RESID 160 (S): C 174.257 174.257 174.252 0.005 RESID 160 (S): CA 58.486 58.486 58.921 -0.435 RESID 160 (S): CB 63.796 63.796 63.191 0.605 RESID 160 (S): H 8.346 8.346 8.122 0.224 RESID 161 (C): N 124.230 124.230 122.087 2.143 RESID 161 (C): HA 4.325 4.325 4.558 -0.233 RESID 161 (C): C 177.266 177.266 175.241 2.025 RESID 161 (C): CA 59.255 59.255 57.581 1.673 RESID 161 (C): CB 27.776 27.776 29.023 -1.246 RESID 161 (C): H 7.860 7.860 7.507 0.353 RESID 162 (W): N 132.216 132.216 128.188 4.028 RESID 162 (W): HA 4.261 4.261 4.569 -0.308 RESID 162 (W): C 176.655 176.655 176.112 0.543 RESID 162 (W): CA 59.570 59.570 57.184 2.386 RESID 162 (W): CB 27.763 27.763 27.482 0.281 RESID 162 (W): H 8.297 8.297 9.049 -0.751 RESID 163 (L): N 118.647 118.647 120.153 -1.506 RESID 163 (L): HA 3.156 3.156 3.344 -0.188 RESID 163 (L): C 179.052 179.052 178.419 0.633 RESID 163 (L): CA 56.800 56.800 56.415 0.385 RESID 163 (L): CB 41.697 41.697 40.299 1.398 RESID 163 (L): H 6.557 6.557 6.764 -0.207 RESID 164 (R): N 114.192 114.192 115.816 -1.624 RESID 164 (R): HA 3.842 3.842 4.222 -0.380 RESID 164 (R): C 176.507 176.507 177.011 -0.504 RESID 164 (R): CA 58.043 58.043 57.259 0.784 RESID 164 (R): CB 30.289 30.289 29.968 0.321 RESID 164 (R): H 7.380 7.380 7.219 0.161 RESID 165 (M): N 115.197 115.197 117.627 -2.430 RESID 165 (M): HA 4.394 4.394 4.518 -0.124 RESID 165 (M): C 176.330 176.330 175.728 0.602 RESID 165 (M): CA 55.206 55.206 54.803 0.403 RESID 165 (M): CB 33.038 33.038 33.160 -0.122 RESID 165 (M): H 7.893 7.893 7.809 0.084 RESID 166 (L): N 118.629 118.629 120.447 -1.818 RESID 166 (L): HA 4.432 4.432 4.489 -0.057 RESID 166 (L): C 174.419 174.419 174.863 -0.444 RESID 166 (L): CA 52.573 52.573 53.202 -0.628 RESID 166 (L): CB 42.127 42.127 41.329 0.798 RESID 166 (L): H 6.970 6.970 7.183 -0.213 RESID 167 (P): HA 4.540 4.540 4.575 -0.035 RESID 167 (P): C 175.900 175.900 176.223 -0.323 RESID 167 (P): CA 63.100 63.100 62.487 0.613 RESID 167 (P): CB 31.647 31.647 32.539 -0.892 RESID 168 (Q): N 122.538 122.538 122.296 0.242 RESID 168 (Q): HA 5.512 5.512 4.939 0.573 RESID 168 (Q): C 177.666 177.666 175.712 1.954 RESID 168 (Q): CA 54.104 54.104 55.310 -1.206 RESID 168 (Q): CB 29.767 29.767 30.215 -0.448 RESID 168 (Q): H 8.520 8.520 8.427 0.093 RESID 169 (V): N 116.078 116.078 120.645 -4.567 RESID 169 (V): HA 4.859 4.859 4.496 0.363 RESID 169 (V): C 176.343 176.343 176.097 0.246 RESID 169 (V): CA 58.940 58.940 59.845 -0.905 RESID 169 (V): CB 34.611 34.611 33.799 0.812 RESID 169 (V): H 9.070 9.070 8.400 0.670 RESID 170 (L): N 118.127 118.127 121.526 -3.399 RESID 170 (L): HA 4.592 4.592 4.257 0.335 RESID 170 (L): C 178.106 178.106 177.483 0.623 RESID 170 (L): CA 55.888 55.888 56.709 -0.821 RESID 170 (L): CB 43.934 43.934 41.491 2.443 RESID 170 (L): H 8.616 8.616 8.535 0.081 RESID 171 (T): N 106.822 106.822 110.142 -3.320 RESID 171 (T): HA 4.795 4.795 4.441 0.354 RESID 171 (T): C 174.293 174.293 174.209 0.084 RESID 171 (T): CA 58.935 58.935 60.567 -1.632 RESID 171 (T): CB 71.215 71.215 70.588 0.627 RESID 171 (T): H 7.224 7.224 7.574 -0.350 RESID 172 (E): N 121.961 121.961 118.825 3.136 RESID 172 (E): HA 3.836 3.836 4.246 -0.410 RESID 172 (E): C 178.898 178.898 178.007 0.891 RESID 172 (E): CA 59.547 59.547 58.084 1.463 RESID 172 (E): CB 29.759 29.759 29.375 0.384 RESID 172 (E): H 9.059 9.059 8.739 0.320 RESID 173 (E): N 117.271 117.271 120.388 -3.117 RESID 173 (E): HA 3.977 3.977 4.116 -0.139 RESID 173 (E): C 177.243 177.243 177.408 -0.165 RESID 173 (E): CA 59.538 59.538 58.832 0.706 RESID 173 (E): CB 29.077 29.077 29.381 -0.304 RESID 173 (E): H 8.683 8.683 8.648 0.035 RESID 174 (A): N 118.548 118.548 118.176 0.372 RESID 174 (A): HA 4.151 4.151 4.376 -0.225 RESID 174 (A): C 177.191 177.191 176.135 1.056 RESID 174 (A): CA 52.406 52.406 51.065 1.341 RESID 174 (A): CB 19.554 19.554 19.067 0.487 RESID 174 (A): H 7.246 7.246 7.699 -0.453 RESID 175 (A): N 121.587 121.587 120.869 0.718 RESID 175 (A): HA 4.277 4.277 4.570 -0.293 RESID 175 (A): C 176.928 176.928 176.163 0.765 RESID 175 (A): CA 51.969 51.969 51.403 0.567 RESID 175 (A): CB 21.709 21.709 20.531 1.178 RESID 175 (A): H 7.251 7.251 7.257 -0.006 RESID 176 (N): N 115.090 115.090 119.549 -4.459 RESID 176 (N): HA 4.831 4.831 4.968 -0.137 RESID 176 (N): C 176.966 176.966 174.846 2.120 RESID 176 (N): CA 51.821 51.821 53.909 -2.088 RESID 176 (N): CB 38.915 38.915 40.625 -1.710 RESID 176 (N): H 8.906 8.906 8.433 0.473 RESID 177 (S): N 108.922 108.922 114.224 -5.302 RESID 177 (S): HA 5.768 5.768 5.518 0.250 RESID 177 (S): C 174.000 174.000 172.675 1.325 RESID 177 (S): CA 57.727 57.727 57.512 0.215 RESID 177 (S): CB 66.424 66.424 66.364 0.061 RESID 177 (S): H 8.233 8.233 7.657 0.576 RESID 178 (E): N 119.202 119.202 123.335 -4.133 RESID 178 (E): HA 5.781 5.781 5.144 0.637 RESID 178 (E): C 174.864 174.864 175.383 -0.519 RESID 178 (E): CA 54.313 54.313 54.850 -0.537 RESID 178 (E): CB 33.502 33.502 31.970 1.532 RESID 178 (E): H 9.621 9.621 8.514 1.107 RESID 179 (I): N 122.055 122.055 123.766 -1.711 RESID 179 (I): HA 5.569 5.569 5.293 0.276 RESID 179 (I): C 173.122 173.122 174.877 -1.755 RESID 179 (I): CA 59.640 59.640 59.988 -0.348 RESID 179 (I): CB 40.847 40.847 38.909 1.938 RESID 179 (I): H 8.330 8.330 8.914 -0.584 RESID 180 (Y): N 122.320 122.320 125.154 -2.834 RESID 180 (Y): HA 5.146 5.146 5.178 -0.032 RESID 180 (Y): C 171.960 171.960 172.938 -0.978 RESID 180 (Y): CA 54.643 54.643 55.385 -0.742 RESID 180 (Y): CB 41.379 41.379 41.242 0.137 RESID 180 (Y): H 8.485 8.485 8.818 -0.333 RESID 181 (R): N 121.212 121.212 119.274 1.938 RESID 181 (R): HA 5.237 5.237 5.520 -0.283 RESID 181 (R): C 176.254 176.254 175.416 0.838 RESID 181 (R): CA 54.638 54.638 54.511 0.127 RESID 181 (R): CB 32.537 32.537 32.292 0.245 RESID 181 (R): H 8.982 8.982 8.658 0.324 RESID 182 (K): N 127.593 127.593 123.905 3.688 RESID 182 (K): HA 4.527 4.527 4.669 -0.142 RESID 182 (K): C 175.574 175.574 175.933 -0.359 RESID 182 (K): CA 56.775 56.775 55.288 1.487 RESID 182 (K): CB 35.250 35.250 34.966 0.284 RESID 182 (K): H 9.295 9.295 9.367 -0.072 RESID 183 (D): N 127.652 127.652 127.825 -0.173 RESID 183 (D): HA 4.284 4.284 4.356 -0.072 RESID 183 (D): C 175.070 175.070 175.355 -0.285 RESID 183 (D): CA 56.480 56.480 55.924 0.556 RESID 183 (D): CB 39.068 39.068 39.961 -0.893 RESID 183 (D): H 9.479 9.479 9.244 0.235 RESID 184 (D): N 115.373 115.373 111.766 3.607 RESID 184 (D): HA 4.449 4.449 4.224 0.225 RESID 184 (D): C 174.163 174.163 174.658 -0.495 RESID 184 (D): CA 55.076 55.076 55.871 -0.795 RESID 184 (D): CB 40.167 40.167 40.128 0.039 RESID 184 (D): H 8.835 8.835 8.563 0.272 RESID 185 (A): N 121.204 121.204 118.478 2.726 RESID 185 (A): HA 4.736 4.736 4.632 0.104 RESID 185 (A): C 174.769 174.769 175.797 -1.028 RESID 185 (A): CA 50.953 50.953 50.780 0.173 RESID 185 (A): CB 23.287 23.287 21.819 1.468 RESID 185 (A): H 7.907 7.907 7.727 0.180 RESID 186 (L): N 116.380 116.380 119.928 -3.548 RESID 186 (L): HA 5.202 5.202 5.045 0.157 RESID 186 (L): C 175.730 175.730 176.325 -0.595 RESID 186 (L): CA 53.001 53.001 53.741 -0.740 RESID 186 (L): CB 44.217 44.217 43.137 1.080 RESID 186 (L): H 8.700 8.700 8.387 0.313 RESID 187 (W): N 119.386 119.386 121.120 -1.734 RESID 187 (W): HA 4.899 4.899 4.951 -0.052 RESID 187 (W): C 173.711 173.711 174.567 -0.856 RESID 187 (W): CA 55.619 55.619 56.576 -0.957 RESID 187 (W): CB 32.305 32.305 32.959 -0.654 RESID 187 (W): H 8.502 8.502 9.084 -0.582 RESID 188 (C): N 120.281 120.281 123.325 -3.044 RESID 188 (C): HA 5.980 5.980 5.793 0.187 RESID 188 (C): C 173.044 173.044 173.697 -0.653 RESID 188 (C): CA 55.965 55.965 57.478 -1.513 RESID 188 (C): CB 30.255 30.255 30.068 0.187 RESID 188 (C): H 9.296 9.296 9.540 -0.244 RESID 189 (R): N 127.412 127.412 128.127 -0.715 RESID 189 (R): HA 5.763 5.763 5.322 0.441 RESID 189 (R): C 174.909 174.909 174.400 0.509 RESID 189 (R): CA 53.595 53.595 53.894 -0.299 RESID 189 (R): CB 35.422 35.422 33.480 1.942 RESID 189 (R): H 9.656 9.656 8.747 0.909 RESID 190 (V): N 126.214 126.214 125.247 0.967 RESID 190 (V): HA 4.385 4.385 4.896 -0.511 RESID 190 (V): C 178.228 178.228 176.628 1.600 RESID 190 (V): CA 63.620 63.620 61.764 1.856 RESID 190 (V): CB 32.536 32.536 32.610 -0.074 RESID 190 (V): H 9.007 9.007 9.047 -0.040 RESID 191 (T): N 120.028 120.028 121.251 -1.223 RESID 191 (T): HA 4.405 4.405 4.504 -0.099 RESID 191 (T): C 174.280 174.280 175.390 -1.110 RESID 191 (T): CA 62.039 62.039 62.606 -0.567 RESID 191 (T): CB 68.849 68.849 69.569 -0.720 RESID 191 (T): H 8.978 8.978 8.831 0.147 RESID 192 (K): N 121.245 121.245 121.506 -0.261 RESID 192 (K): HA 4.611 4.611 4.511 0.100 RESID 192 (K): C 172.664 172.664 175.168 -2.504 RESID 192 (K): CA 54.687 54.687 54.825 -0.139 RESID 192 (K): CB 36.283 36.283 34.733 1.550 RESID 192 (K): H 7.601 7.601 7.483 0.118 RESID 193 (V): N 116.146 116.146 121.482 -5.336 RESID 193 (V): HA 4.072 4.072 4.070 0.002 RESID 193 (V): C 177.044 177.044 175.714 1.330 RESID 193 (V): CA 63.908 63.908 62.411 1.497 RESID 193 (V): CB 31.718 31.718 30.668 1.050 RESID 193 (V): H 8.041 8.041 8.377 -0.336 RESID 194 (V): N 129.003 129.003 128.976 0.027 RESID 194 (V): HA 4.651 4.651 4.667 -0.016 RESID 194 (V): C 173.263 173.263 174.266 -1.003 RESID 194 (V): CA 58.747 58.747 58.833 -0.086 RESID 194 (V): CB 34.609 34.609 32.946 1.663 RESID 194 (V): H 8.061 8.061 8.099 -0.038 RESID 195 (P): HA 4.498 4.498 4.671 -0.173 RESID 195 (P): C 175.914 175.914 176.628 -0.714 RESID 195 (P): CA 61.990 61.990 61.866 0.124 RESID 195 (P): CB 32.148 32.148 32.536 -0.388 RESID 196 (S): N 114.004 114.004 116.892 -2.888 RESID 196 (S): HA 3.441 3.441 4.575 -1.134 RESID 196 (S): C 176.302 176.302 175.836 0.466 RESID 196 (S): CA 60.396 60.396 59.345 1.051 RESID 196 (S): CB 62.734 62.734 62.138 0.596 RESID 196 (S): H 8.192 8.192 8.385 -0.193 RESID 197 (G): N 116.467 116.467 115.188 1.279 RESID 197 (G): C 174.257 174.257 174.535 -0.278 RESID 197 (G): CA 45.198 45.198 44.994 0.204 RESID 197 (G): H 8.741 8.741 9.184 -0.443 RESID 198 (G): N 109.849 109.849 108.797 1.052 RESID 198 (G): C 172.252 172.252 173.424 -1.172 RESID 198 (G): CA 44.867 44.867 44.310 0.557 RESID 198 (G): H 8.863 8.863 7.945 0.918 RESID 199 (L): N 121.635 121.635 123.427 -1.792 RESID 199 (L): HA 4.696 4.696 5.200 -0.504 RESID 199 (L): C 177.634 177.634 177.271 0.363 RESID 199 (L): CA 55.030 55.030 53.791 1.239 RESID 199 (L): CB 42.253 42.253 43.037 -0.784 RESID 199 (L): H 8.058 8.058 8.211 -0.153 RESID 200 (L): N 121.810 121.810 118.575 3.235 RESID 200 (L): HA 4.930 4.930 4.804 0.126 RESID 200 (L): C 175.286 175.286 174.658 0.628 RESID 200 (L): CA 54.772 54.772 53.544 1.228 RESID 200 (L): CB 44.270 44.270 44.734 -0.464 RESID 200 (L): H 7.405 7.405 8.195 -0.790 RESID 201 (Y): N 119.080 119.080 117.889 1.191 RESID 201 (Y): HA 4.757 4.757 4.926 -0.169 RESID 201 (Y): C 175.450 175.450 174.771 0.679 RESID 201 (Y): CA 57.667 57.667 56.923 0.744 RESID 201 (Y): CB 42.420 42.420 41.301 1.119 RESID 201 (Y): H 9.097 9.097 8.225 0.872 RESID 202 (V): N 126.404 126.404 120.821 5.583 RESID 202 (V): HA 5.288 5.288 4.883 0.405 RESID 202 (V): C 172.002 172.002 174.399 -2.397 RESID 202 (V): CA 58.901 58.901 60.183 -1.282 RESID 202 (V): CB 36.842 36.842 34.467 2.375 RESID 202 (V): H 9.190 9.190 8.667 0.523 RESID 203 (R): N 126.705 126.705 130.003 -3.298 RESID 203 (R): HA 5.182 5.182 4.740 0.442 RESID 203 (R): C 175.399 175.399 174.271 1.128 RESID 203 (R): CA 53.671 53.671 53.507 0.164 RESID 203 (R): CB 34.863 34.863 30.970 3.893 RESID 203 (R): H 8.172 8.172 8.336 -0.164 RESID 204 (L): N 124.736 124.736 122.643 2.093 RESID 204 (L): HA 4.597 4.597 5.660 -1.063 RESID 204 (L): C 175.703 175.703 176.076 -0.373 RESID 204 (L): CA 54.272 54.272 51.630 2.642 RESID 204 (L): CB 40.785 40.785 43.590 -2.805 RESID 204 (L): H 8.779 8.779 8.436 0.343 RESID 205 (V): N 126.242 126.242 120.829 5.413 RESID 205 (V): HA 4.100 4.100 4.358 -0.258 RESID 205 (V): C 175.724 175.724 175.667 0.057 RESID 205 (V): CA 63.105 63.105 62.214 0.891 RESID 205 (V): CB 32.380 32.380 32.795 -0.415 RESID 205 (V): H 8.847 8.847 8.297 0.550 RESID 206 (T): N 117.425 117.425 114.334 3.091 RESID 206 (T): HA 4.357 4.357 4.431 -0.074 RESID 206 (T): C 174.554 174.554 174.328 0.226 RESID 206 (T): CA 61.378 61.378 60.343 1.035 RESID 206 (T): CB 69.877 69.877 69.882 -0.005 RESID 206 (T): H 8.152 8.152 8.065 0.087 RESID 207 (E): N 123.543 123.543 120.819 2.724 RESID 207 (E): HA 4.426 4.426 4.324 0.102 RESID 207 (E): CA 54.564 54.564 55.112 -0.548 RESID 207 (E): CB 29.469 29.469 28.617 0.852 RESID 207 (E): H 8.205 8.205 8.402 -0.197 RESID 210 (G): C 173.289 173.289 173.142 0.147 RESID 210 (G): CA 45.022 45.022 44.916 0.106 RESID 211 (A): N 125.193 125.193 123.553 1.640 RESID 211 (A): HA 4.591 4.591 4.279 0.312 RESID 211 (A): CA 50.442 50.442 51.792 -1.351 RESID 211 (A): CB 18.119 18.119 18.121 -0.002 RESID 211 (A): H 8.108 8.108 9.252 -1.144 RESID 219 (P): HA 4.438 4.438 4.787 -0.349 RESID 219 (P): C 176.795 176.795 176.294 0.501 RESID 219 (P): CA 62.941 62.941 62.502 0.439 RESID 219 (P): CB 31.968 31.968 31.993 -0.025 RESID 220 (V): N 120.453 120.453 117.715 2.738 RESID 220 (V): HA 4.106 4.106 4.222 -0.116 RESID 220 (V): C 175.889 175.889 175.740 0.149 RESID 220 (V): CA 62.035 62.035 62.054 -0.019 RESID 220 (V): CB 32.842 32.842 32.204 0.638 RESID 220 (V): H 8.188 8.188 8.022 0.166 RESID 221 (E): N 126.286 126.286 122.451 3.835 RESID 221 (E): HA 4.624 4.624 4.553 0.072 RESID 221 (E): C 174.647 174.647 175.141 -0.494 RESID 221 (E): CA 54.194 54.194 54.643 -0.449 RESID 221 (E): CB 29.494 29.494 29.279 0.215 RESID 221 (E): H 8.473 8.473 8.155 0.318 RESID 222 (P): HA 4.399 4.399 4.303 0.096 RESID 222 (P): C 177.800 177.800 177.028 0.772 RESID 222 (P): CA 63.817 63.817 63.609 0.208 RESID 222 (P): CB 31.940 31.940 32.156 -0.216 RESID 223 (G): N 109.659 109.659 107.707 1.952 RESID 223 (G): C 174.876 174.876 173.686 1.190 RESID 223 (G): CA 45.329 45.329 44.599 0.730 RESID 223 (G): H 8.537 8.537 7.974 0.563 RESID 224 (G): N 108.910 108.910 111.045 -2.135 RESID 224 (G): C 173.972 173.972 173.425 0.547 RESID 224 (G): CA 45.186 45.186 45.439 -0.253 RESID 224 (G): H 8.257 8.257 8.368 -0.111 RESID 225 (L): N 121.779 121.779 124.304 -2.525 RESID 225 (L): HA 4.362 4.362 4.458 -0.096 RESID 225 (L): C 176.883 176.883 175.423 1.460 RESID 225 (L): CA 54.765 54.765 56.009 -1.244 RESID 225 (L): CB 42.492 42.492 42.615 -0.123 RESID 225 (L): H 8.109 8.109 8.261 -0.152 N HA C CA CB H RESID 104 (P): ----- 0.147 0.187 -0.026 0.559 ----- RESID 105 (E): -1.171 0.063 0.905 0.983 0.427 -0.016 RESID 106 (E): -0.952 -0.317 -0.827 2.294 1.812 0.958 RESID 107 (L): -1.032 -0.226 -1.535 -0.315 0.963 -0.041 RESID 108 (E): -2.610 -0.698 -0.860 -1.820 -1.681 -0.291 RESID 109 (L): -2.463 0.077 0.694 -1.120 0.732 -0.342 RESID 110 (A): -2.397 -0.100 -0.769 0.157 0.616 -0.338 RESID 111 (L): -3.217 -0.126 -0.291 0.274 3.148 -0.632 RESID 112 (Q): -0.858 0.057 -0.380 0.169 1.640 0.473 RESID 113 (D): 1.886 0.027 0.029 0.215 -0.095 0.328 RESID 114 (G): 0.047 ----- 0.037 0.684 ----- 0.282 RESID 115 (Q): -1.610 0.310 0.099 -1.318 1.143 0.059 RESID 116 (R): -2.131 0.371 0.022 1.272 1.483 0.099 RESID 117 (C): -0.111 0.204 -1.571 0.811 1.187 0.143 RESID 118 (V): -5.884 0.408 -0.735 -0.416 1.095 -0.691 RESID 119 (R): 0.839 -0.246 -0.039 0.495 1.133 -0.006 RESID 120 (A): 0.367 -0.506 1.643 2.034 -1.888 -0.217 RESID 121 (R): 1.242 -0.138 -0.698 -0.041 0.236 0.762 RESID 122 (L): -1.234 0.010 -2.380 0.111 0.157 0.085 RESID 123 (S): -5.381 0.143 0.613 -0.351 -0.521 -0.358 RESID 124 (L): -2.837 0.163 -0.856 -1.068 0.437 0.425 RESID 125 (T): -0.376 -0.163 -1.146 0.126 0.376 -0.971 RESID 126 (E): -2.260 -0.685 0.320 0.344 0.817 -0.421 RESID 127 (G): 1.827 ----- 0.608 0.065 ----- -0.550 RESID 128 (L): 2.163 -0.282 0.228 0.684 -0.684 -0.211 RESID 129 (S): -2.976 0.340 -0.913 -0.773 1.410 -0.057 RESID 130 (W): -3.372 0.353 -3.367 1.368 2.110 0.544 RESID 131 (G): 0.582 ----- -2.611 -0.097 ----- -0.343 RESID 132 (P): ----- -0.790 0.018 -1.207 4.027 ----- RESID 133 (F): -5.042 0.084 -0.125 -0.800 -0.810 0.603 RESID 134 (Y): 5.893 0.041 -0.608 0.874 -3.086 0.181 RESID 135 (G): 1.741 ----- -0.618 -0.326 ----- -0.382 RESID 136 (S): -3.873 -0.282 -0.760 -0.948 -0.241 -0.311 RESID 137 (I): 2.516 0.041 1.644 0.213 0.317 0.218 RESID 138 (Q): 4.939 0.137 0.574 0.266 1.357 0.981 RESID 139 (T): -0.156 0.394 0.103 0.047 0.112 0.330 RESID 140 (R): 1.118 -0.090 -0.481 0.009 0.778 -0.238 RESID 141 (A): 2.034 -0.186 1.224 1.145 -0.220 0.357 RESID 142 (L): -2.116 -0.109 0.523 0.176 -0.201 -0.065 RESID 143 (S): -4.885 -0.030 0.171 0.200 0.758 -0.191 RESID 144 (P): ----- 0.059 0.417 -0.095 -0.113 ----- RESID 145 (E): 4.471 0.218 -1.240 -1.209 0.624 -0.090 RESID 146 (R): 0.210 0.006 -0.931 -1.117 -2.751 0.020 RESID 149 (P): ----- 0.129 0.367 -0.229 0.256 ----- RESID 150 (G): 1.348 ----- -0.804 0.765 ----- 0.095 RESID 151 (P): ----- 0.003 1.087 -0.059 0.086 ----- RESID 152 (A): -2.456 -0.304 -0.521 1.610 -1.294 -0.721 RESID 153 (V): -6.425 0.875 0.327 -2.278 2.374 -0.936 RESID 154 (T): -1.184 -0.020 -0.780 1.241 0.711 0.878 RESID 155 (L): 7.308 -0.047 -1.652 -0.391 1.338 0.386 RESID 156 (M): 4.526 0.087 -0.143 -0.549 -1.136 0.743 RESID 157 (V): -5.727 0.163 0.462 -0.848 1.083 -0.283 RESID 158 (D): -1.973 -0.106 -0.099 0.409 0.832 0.411 RESID 159 (E): 3.077 -0.307 0.692 1.735 -0.364 0.109 RESID 160 (S): -0.755 -0.010 0.005 -0.435 0.605 0.224 RESID 161 (C): 2.143 -0.233 2.025 1.673 -1.246 0.353 RESID 162 (W): 4.028 -0.308 0.543 2.386 0.281 -0.751 RESID 163 (L): -1.506 -0.188 0.633 0.385 1.398 -0.207 RESID 164 (R): -1.624 -0.380 -0.504 0.784 0.321 0.161 RESID 165 (M): -2.430 -0.124 0.602 0.403 -0.122 0.084 RESID 166 (L): -1.818 -0.057 -0.444 -0.628 0.798 -0.213 RESID 167 (P): ----- -0.035 -0.323 0.613 -0.892 ----- RESID 168 (Q): 0.242 0.573 1.954 -1.206 -0.448 0.093 RESID 169 (V): -4.567 0.363 0.246 -0.905 0.812 0.670 RESID 170 (L): -3.399 0.335 0.623 -0.821 2.443 0.081 RESID 171 (T): -3.320 0.354 0.084 -1.632 0.627 -0.350 RESID 172 (E): 3.136 -0.410 0.891 1.463 0.384 0.320 RESID 173 (E): -3.117 -0.139 -0.165 0.706 -0.304 0.035 RESID 174 (A): 0.372 -0.225 1.056 1.341 0.487 -0.453 RESID 175 (A): 0.718 -0.293 0.765 0.567 1.178 -0.006 RESID 176 (N): -4.459 -0.137 2.120 -2.088 -1.710 0.473 RESID 177 (S): -5.302 0.250 1.325 0.215 0.061 0.576 RESID 178 (E): -4.133 0.637 -0.519 -0.537 1.532 1.107 RESID 179 (I): -1.711 0.276 -1.755 -0.348 1.938 -0.584 RESID 180 (Y): -2.834 -0.032 -0.978 -0.742 0.137 -0.333 RESID 181 (R): 1.938 -0.283 0.838 0.127 0.245 0.324 RESID 182 (K): 3.688 -0.142 -0.359 1.487 0.284 -0.072 RESID 183 (D): -0.173 -0.072 -0.285 0.556 -0.893 0.235 RESID 184 (D): 3.607 0.225 -0.495 -0.795 0.039 0.272 RESID 185 (A): 2.726 0.104 -1.028 0.173 1.468 0.180 RESID 186 (L): -3.548 0.157 -0.595 -0.740 1.080 0.313 RESID 187 (W): -1.734 -0.052 -0.856 -0.957 -0.654 -0.582 RESID 188 (C): -3.044 0.187 -0.653 -1.513 0.187 -0.244 RESID 189 (R): -0.715 0.441 0.509 -0.299 1.942 0.909 RESID 190 (V): 0.967 -0.511 1.600 1.856 -0.074 -0.040 RESID 191 (T): -1.223 -0.099 -1.110 -0.567 -0.720 0.147 RESID 192 (K): -0.261 0.100 -2.504 -0.139 1.550 0.118 RESID 193 (V): -5.336 0.002 1.330 1.497 1.050 -0.336 RESID 194 (V): 0.027 -0.016 -1.003 -0.086 1.663 -0.038 RESID 195 (P): ----- -0.173 -0.714 0.124 -0.388 ----- RESID 196 (S): -2.888 -1.134 0.466 1.051 0.596 -0.193 RESID 197 (G): 1.279 ----- -0.278 0.204 ----- -0.443 RESID 198 (G): 1.052 ----- -1.172 0.557 ----- 0.918 RESID 199 (L): -1.792 -0.504 0.363 1.239 -0.784 -0.153 RESID 200 (L): 3.235 0.126 0.628 1.228 -0.464 -0.790 RESID 201 (Y): 1.191 -0.169 0.679 0.744 1.119 0.872 RESID 202 (V): 5.583 0.405 -2.397 -1.282 2.375 0.523 RESID 203 (R): -3.298 0.442 1.128 0.164 3.893 -0.164 RESID 204 (L): 2.093 -1.063 -0.373 2.642 -2.805 0.343 RESID 205 (V): 5.413 -0.258 0.057 0.891 -0.415 0.550 RESID 206 (T): 3.091 -0.074 0.226 1.035 -0.005 0.087 RESID 207 (E): 2.724 0.102 ----- -0.548 0.852 -0.197 RESID 210 (G): ----- ----- 0.147 0.106 ----- ----- RESID 211 (A): 1.640 0.312 ----- -1.351 -0.002 -1.144 RESID 219 (P): ----- -0.349 0.501 0.439 -0.025 ----- RESID 220 (V): 2.738 -0.116 0.149 -0.019 0.638 0.166 RESID 221 (E): 3.835 0.072 -0.494 -0.449 0.215 0.318 RESID 222 (P): ----- 0.096 0.772 0.208 -0.216 ----- RESID 223 (G): 1.952 ----- 1.190 0.730 ----- 0.563 RESID 224 (G): -2.135 ----- 0.547 -0.253 ----- -0.111 RESID 225 (L): -2.525 -0.096 1.460 -1.244 -0.123 -0.152 DATA CS_STAT_INFO N RMS: 2.995 ppm Count: 102 Average Difference: 0.371 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 120 Average Difference: 0.025 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 110 Average Difference: 0.070 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 112 Average Difference: -0.105 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 102 Average Difference: -0.400 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 102 Average Difference: -0.043 +/- 0.457 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 121.999 -0.310 RESID 101 (W): HA 4.939 4.939 4.744 0.195 RESID 101 (W): C 175.716 175.716 175.169 0.547 RESID 101 (W): CA 56.771 56.771 57.106 -0.335 RESID 101 (W): CB 29.973 29.973 30.104 -0.131 RESID 101 (W): H 8.581 8.581 8.357 0.224 RESID 104 (P): HA 4.226 4.226 4.500 -0.274 RESID 104 (P): C 177.413 177.413 177.000 0.413 RESID 104 (P): CA 62.522 62.522 61.233 1.289 RESID 104 (P): CB 32.719 32.719 32.298 0.421 RESID 105 (E): N 119.946 119.946 119.688 0.258 RESID 105 (E): HA 4.149 4.149 4.084 0.065 RESID 105 (E): C 177.649 177.649 178.168 -0.519 RESID 105 (E): CA 58.786 58.786 59.208 -0.422 RESID 105 (E): CB 29.973 29.973 29.266 0.707 RESID 105 (E): H 8.673 8.673 8.852 -0.179 RESID 106 (E): N 116.207 116.207 117.356 -1.149 RESID 106 (E): HA 4.052 4.052 4.383 -0.331 RESID 106 (E): C 174.918 174.918 175.709 -0.791 RESID 106 (E): CA 59.459 59.459 56.767 2.692 RESID 106 (E): CB 32.021 32.021 29.657 2.365 RESID 106 (E): H 9.385 9.385 8.812 0.573 RESID 107 (L): N 117.569 117.569 119.116 -1.547 RESID 107 (L): HA 5.163 5.163 4.894 0.269 RESID 107 (L): C 174.044 174.044 175.726 -1.682 RESID 107 (L): CA 52.618 52.618 53.373 -0.755 RESID 107 (L): CB 46.059 46.059 45.364 0.695 RESID 107 (L): H 7.713 7.713 7.366 0.347 RESID 108 (E): N 115.925 115.925 119.216 -3.291 RESID 108 (E): HA 4.045 4.045 4.434 -0.389 RESID 108 (E): C 173.046 173.046 173.726 -0.680 RESID 108 (E): CA 53.654 53.654 54.622 -0.968 RESID 108 (E): CB 32.770 32.770 34.010 -1.240 RESID 108 (E): H 8.756 8.756 8.318 0.438 RESID 109 (L): N 123.332 123.332 124.897 -1.565 RESID 109 (L): HA 4.394 4.394 4.552 -0.158 RESID 109 (L): C 175.840 175.840 175.035 0.805 RESID 109 (L): CA 52.430 52.430 52.906 -0.476 RESID 109 (L): CB 41.969 41.969 42.810 -0.841 RESID 109 (L): H 7.578 7.578 7.915 -0.337 RESID 110 (A): N 128.901 128.901 130.792 -1.891 RESID 110 (A): HA 4.503 4.503 4.696 -0.193 RESID 110 (A): C 175.118 175.118 175.362 -0.244 RESID 110 (A): CA 50.489 50.489 50.349 0.140 RESID 110 (A): CB 21.980 21.980 21.363 0.616 RESID 110 (A): H 8.682 8.682 9.037 -0.355 RESID 111 (L): N 121.899 121.899 125.916 -4.017 RESID 111 (L): HA 4.912 4.912 5.289 -0.377 RESID 111 (L): C 176.659 176.659 176.906 -0.247 RESID 111 (L): CA 53.987 53.987 53.529 0.458 RESID 111 (L): CB 44.021 44.021 42.040 1.981 RESID 111 (L): H 8.152 8.152 8.724 -0.572 RESID 112 (Q): N 124.125 124.125 125.685 -1.560 RESID 112 (Q): HA 4.516 4.516 4.449 0.067 RESID 112 (Q): C 175.433 175.433 175.784 -0.351 RESID 112 (Q): CA 55.219 55.219 55.005 0.214 RESID 112 (Q): CB 31.022 31.022 30.207 0.815 RESID 112 (Q): H 8.824 8.824 8.053 0.771 RESID 113 (D): N 128.737 128.737 127.342 1.395 RESID 113 (D): HA 4.300 4.300 4.320 -0.020 RESID 113 (D): C 176.072 176.072 176.037 0.035 RESID 113 (D): CA 55.627 55.627 54.690 0.937 RESID 113 (D): CB 39.773 39.773 40.613 -0.840 RESID 113 (D): H 9.515 9.515 8.932 0.583 RESID 114 (G): N 103.271 103.271 103.850 -0.579 RESID 114 (G): C 173.692 173.692 173.538 0.154 RESID 114 (G): CA 45.514 45.514 44.760 0.754 RESID 114 (G): H 8.530 8.530 8.034 0.496 RESID 115 (Q): N 119.635 119.635 121.167 -1.532 RESID 115 (Q): HA 4.649 4.649 4.351 0.298 RESID 115 (Q): C 175.094 175.094 175.097 -0.003 RESID 115 (Q): CA 53.785 53.785 54.804 -1.019 RESID 115 (Q): CB 31.045 31.045 30.122 0.923 RESID 115 (Q): H 7.842 7.842 7.782 0.060 RESID 116 (R): N 124.694 124.694 126.930 -2.236 RESID 116 (R): HA 4.718 4.718 4.285 0.433 RESID 116 (R): C 175.702 175.702 175.549 0.153 RESID 116 (R): CA 56.621 56.621 56.033 0.588 RESID 116 (R): CB 30.348 30.348 29.409 0.939 RESID 116 (R): H 8.727 8.727 8.638 0.089 RESID 117 (C): N 121.704 121.704 123.187 -1.483 RESID 117 (C): HA 4.950 4.950 4.647 0.303 RESID 117 (C): C 171.624 171.624 173.045 -1.421 RESID 117 (C): CA 56.249 56.249 56.540 -0.291 RESID 117 (C): CB 30.804 30.804 30.469 0.335 RESID 117 (C): H 8.893 8.893 8.967 -0.074 RESID 118 (V): N 120.210 120.210 121.389 -1.179 RESID 118 (V): HA 4.562 4.562 4.951 -0.389 RESID 118 (V): C 174.374 174.374 174.118 0.256 RESID 118 (V): CA 61.711 61.711 59.857 1.854 RESID 118 (V): CB 33.294 33.294 34.091 -0.797 RESID 118 (V): H 8.236 8.236 8.325 -0.089 RESID 119 (R): N 127.170 127.170 122.458 4.712 RESID 119 (R): HA 5.185 5.185 5.252 -0.067 RESID 119 (R): C 174.449 174.449 174.443 0.006 RESID 119 (R): CA 53.298 53.298 53.426 -0.128 RESID 119 (R): CB 35.028 35.028 34.312 0.716 RESID 119 (R): H 9.065 9.065 8.662 0.403 RESID 120 (A): N 125.495 125.495 124.320 1.175 RESID 120 (A): HA 4.552 4.552 4.574 -0.022 RESID 120 (A): C 178.901 178.901 177.142 1.759 RESID 120 (A): CA 52.523 52.523 51.956 0.567 RESID 120 (A): CB 18.751 18.751 19.954 -1.204 RESID 120 (A): H 8.799 8.799 8.937 -0.138 RESID 121 (R): N 125.858 125.858 126.635 -0.777 RESID 121 (R): HA 4.170 4.170 4.187 -0.017 RESID 121 (R): C 175.255 175.255 176.369 -1.114 RESID 121 (R): CA 57.952 57.952 58.748 -0.796 RESID 121 (R): CB 31.133 31.133 30.949 0.184 RESID 121 (R): H 9.321 9.321 8.571 0.750 RESID 122 (L): N 118.332 118.332 116.899 1.433 RESID 122 (L): HA 4.582 4.582 4.676 -0.094 RESID 122 (L): C 174.106 174.106 176.698 -2.592 RESID 122 (L): CA 53.163 53.163 52.376 0.787 RESID 122 (L): CB 43.568 43.568 44.522 -0.954 RESID 122 (L): H 7.687 7.687 7.510 0.177 RESID 123 (S): N 112.317 112.317 116.007 -3.690 RESID 123 (S): HA 4.765 4.765 4.617 0.148 RESID 123 (S): C 174.796 174.796 174.084 0.712 RESID 123 (S): CA 58.708 58.708 58.986 -0.278 RESID 123 (S): CB 63.021 63.021 63.020 0.001 RESID 123 (S): H 8.177 8.177 8.453 -0.276 RESID 124 (L): N 125.721 125.721 129.128 -3.407 RESID 124 (L): HA 4.740 4.740 4.478 0.262 RESID 124 (L): C 176.310 176.310 175.829 0.481 RESID 124 (L): CA 53.137 53.137 54.515 -1.378 RESID 124 (L): CB 43.051 43.051 43.167 -0.116 RESID 124 (L): H 9.345 9.345 8.486 0.859 RESID 125 (T): N 113.632 113.632 120.442 -6.810 RESID 125 (T): HA 4.234 4.234 4.400 -0.166 RESID 125 (T): C 173.231 173.231 173.428 -0.197 RESID 125 (T): CA 60.434 60.434 60.427 0.007 RESID 125 (T): CB 70.534 70.534 70.206 0.328 RESID 125 (T): H 7.415 7.415 8.446 -1.031 RESID 126 (E): N 121.126 121.126 125.694 -4.568 RESID 126 (E): HA 3.449 3.449 4.219 -0.770 RESID 126 (E): C 177.541 177.541 176.760 0.781 RESID 126 (E): CA 58.258 58.258 56.798 1.460 RESID 126 (E): CB 29.257 29.257 29.449 -0.192 RESID 126 (E): H 8.252 8.252 8.651 -0.399 RESID 127 (G): N 114.185 114.185 111.206 2.979 RESID 127 (G): C 174.618 174.618 173.595 1.023 RESID 127 (G): CA 44.839 44.839 44.791 0.048 RESID 127 (G): H 8.747 8.747 8.729 0.018 RESID 128 (L): N 125.575 125.575 123.948 1.627 RESID 128 (L): HA 4.002 4.002 4.524 -0.522 RESID 128 (L): C 175.097 175.097 174.705 0.392 RESID 128 (L): CA 56.743 56.743 54.923 1.820 RESID 128 (L): CB 41.777 41.777 42.879 -1.102 RESID 128 (L): H 7.386 7.386 7.331 0.055 RESID 129 (S): N 117.876 117.876 118.610 -0.734 RESID 129 (S): HA 5.632 5.632 5.318 0.314 RESID 129 (S): C 172.463 172.463 173.154 -0.691 RESID 129 (S): CA 56.679 56.679 56.952 -0.273 RESID 129 (S): CB 67.201 67.201 65.642 1.559 RESID 129 (S): H 7.844 7.844 7.914 -0.070 RESID 130 (W): N 121.053 121.053 123.549 -2.496 RESID 130 (W): HA 5.277 5.277 4.935 0.342 RESID 130 (W): C 173.949 173.949 176.864 -2.915 RESID 130 (W): CA 58.001 58.001 56.734 1.267 RESID 130 (W): CB 32.937 32.937 30.949 1.988 RESID 130 (W): H 9.715 9.715 8.983 0.732 RESID 131 (G): N 109.234 109.234 108.266 0.968 RESID 131 (G): C 169.780 169.780 172.383 -2.603 RESID 131 (G): CA 43.517 43.517 43.849 -0.332 RESID 131 (G): H 8.040 8.040 8.384 -0.344 RESID 132 (P): HA 2.708 2.708 3.593 -0.885 RESID 132 (P): C 175.245 175.245 175.341 -0.096 RESID 132 (P): CA 60.742 60.742 61.496 -0.754 RESID 132 (P): CB 35.037 35.037 31.017 4.020 RESID 133 (F): N 118.611 118.611 124.044 -5.433 RESID 133 (F): HA 4.556 4.556 4.267 0.289 RESID 133 (F): C 174.561 174.561 175.098 -0.537 RESID 133 (F): CA 55.647 55.647 56.400 -0.753 RESID 133 (F): CB 41.031 41.031 41.571 -0.540 RESID 133 (F): H 8.854 8.854 8.402 0.452 RESID 134 (Y): N 122.925 122.925 119.245 3.680 RESID 134 (Y): HA 4.753 4.753 4.594 0.159 RESID 134 (Y): C 175.261 175.261 175.859 -0.598 RESID 134 (Y): CA 58.290 58.290 57.764 0.526 RESID 134 (Y): CB 38.154 38.154 38.800 -0.646 RESID 134 (Y): H 8.735 8.735 8.537 0.198 RESID 135 (G): N 111.845 111.845 109.999 1.846 RESID 135 (G): C 171.876 171.876 172.762 -0.886 RESID 135 (G): CA 44.964 44.964 45.247 -0.283 RESID 135 (G): H 7.892 7.892 8.108 -0.216 RESID 136 (S): N 111.553 111.553 117.234 -5.681 RESID 136 (S): HA 4.603 4.603 4.937 -0.334 RESID 136 (S): C 171.887 171.887 173.083 -1.196 RESID 136 (S): CA 57.276 57.276 57.361 -0.085 RESID 136 (S): CB 65.882 65.882 65.165 0.717 RESID 136 (S): H 8.719 8.719 8.565 0.154 RESID 137 (I): N 122.010 122.010 124.445 -2.435 RESID 137 (I): HA 4.559 4.559 4.400 0.159 RESID 137 (I): C 175.751 175.751 173.750 2.001 RESID 137 (I): CA 60.788 60.788 61.348 -0.560 RESID 137 (I): CB 39.372 39.372 41.507 -2.135 RESID 137 (I): H 8.609 8.609 8.921 -0.312 RESID 138 (Q): N 127.192 127.192 127.166 0.026 RESID 138 (Q): HA 4.686 4.686 4.765 -0.079 RESID 138 (Q): C 175.218 175.218 174.782 0.436 RESID 138 (Q): CA 54.394 54.394 54.989 -0.595 RESID 138 (Q): CB 31.463 31.463 31.121 0.342 RESID 138 (Q): H 8.897 8.897 8.716 0.181 RESID 139 (T): N 118.272 118.272 119.905 -1.633 RESID 139 (T): HA 4.822 4.822 4.363 0.459 RESID 139 (T): C 174.453 174.453 174.511 -0.058 RESID 139 (T): CA 61.273 61.273 63.636 -2.363 RESID 139 (T): CB 69.879 69.879 69.611 0.268 RESID 139 (T): H 8.614 8.614 8.465 0.149 RESID 140 (R): N 125.609 125.609 124.653 0.956 RESID 140 (R): HA 4.368 4.368 4.501 -0.133 RESID 140 (R): C 175.791 175.791 175.759 0.032 RESID 140 (R): CA 56.130 56.130 54.728 1.402 RESID 140 (R): CB 31.394 31.394 31.210 0.184 RESID 140 (R): H 8.427 8.427 8.993 -0.566 RESID 141 (A): N 126.259 126.259 122.688 3.571 RESID 141 (A): HA 4.321 4.321 4.032 0.289 RESID 141 (A): C 177.438 177.438 176.320 1.118 RESID 141 (A): CA 52.549 52.549 52.724 -0.175 RESID 141 (A): CB 19.065 19.065 16.621 2.444 RESID 141 (A): H 8.514 8.514 8.443 0.071 RESID 142 (L): N 121.708 121.708 119.803 1.905 RESID 142 (L): HA 4.366 4.366 4.382 -0.016 RESID 142 (L): C 177.090 177.090 177.844 -0.754 RESID 142 (L): CA 54.990 54.990 54.059 0.930 RESID 142 (L): CB 42.582 42.582 42.959 -0.377 RESID 142 (L): H 8.197 8.197 8.057 0.140 RESID 143 (S): N 118.236 118.236 116.845 1.391 RESID 143 (S): HA 4.845 4.845 4.538 0.307 RESID 143 (S): C 173.493 173.493 173.556 -0.063 RESID 143 (S): CA 55.931 55.931 57.395 -1.464 RESID 143 (S): CB 64.046 64.046 62.960 1.086 RESID 143 (S): H 8.418 8.418 8.445 -0.027 RESID 144 (P): HA 4.425 4.425 4.431 -0.006 RESID 144 (P): C 177.228 177.228 176.756 0.472 RESID 144 (P): CA 64.026 64.026 63.999 0.027 RESID 144 (P): CB 32.005 32.005 31.946 0.059 RESID 145 (E): N 118.249 118.249 115.898 2.351 RESID 145 (E): HA 4.264 4.264 4.177 0.087 RESID 145 (E): C 176.258 176.258 176.598 -0.340 RESID 145 (E): CA 57.105 57.105 56.606 0.499 RESID 145 (E): CB 29.558 29.558 29.160 0.398 RESID 145 (E): H 8.479 8.479 8.445 0.034 RESID 146 (R): N 119.556 119.556 121.121 -1.565 RESID 146 (R): HA 4.357 4.357 4.395 -0.038 RESID 146 (R): C 175.537 175.537 175.401 0.136 RESID 146 (R): CA 55.963 55.963 55.793 0.170 RESID 146 (R): CB 29.289 29.289 31.300 -2.011 RESID 146 (R): H 7.814 7.814 7.553 0.261 RESID 149 (P): HA 4.467 4.467 4.604 -0.137 RESID 149 (P): C 177.074 177.074 176.229 0.845 RESID 149 (P): CA 63.412 63.412 62.865 0.547 RESID 149 (P): CB 32.238 32.238 32.221 0.017 RESID 150 (G): N 108.783 108.783 109.756 -0.973 RESID 150 (G): C 171.221 171.221 172.343 -1.122 RESID 150 (G): CA 44.560 44.560 43.390 1.170 RESID 150 (G): H 8.139 8.139 7.925 0.214 RESID 151 (P): HA 4.481 4.481 4.413 0.068 RESID 151 (P): C 176.909 176.909 175.885 1.024 RESID 151 (P): CA 62.663 62.663 62.757 -0.094 RESID 151 (P): CB 32.428 32.428 30.324 2.104 RESID 152 (A): N 124.176 124.176 126.834 -2.658 RESID 152 (A): HA 4.250 4.250 4.174 0.076 RESID 152 (A): C 177.242 177.242 177.396 -0.154 RESID 152 (A): CA 53.534 53.534 54.110 -0.576 RESID 152 (A): CB 19.332 19.332 19.679 -0.347 RESID 152 (A): H 8.638 8.638 8.290 0.348 RESID 153 (V): N 116.171 116.171 118.809 -2.638 RESID 153 (V): HA 4.906 4.906 4.845 0.061 RESID 153 (V): C 175.243 175.243 176.189 -0.946 RESID 153 (V): CA 60.323 60.323 62.749 -2.426 RESID 153 (V): CB 34.073 34.073 31.202 2.871 RESID 153 (V): H 7.655 7.655 8.081 -0.426 RESID 154 (T): N 117.976 117.976 119.418 -1.442 RESID 154 (T): HA 4.547 4.547 4.661 -0.114 RESID 154 (T): C 172.201 172.201 172.473 -0.272 RESID 154 (T): CA 60.572 60.572 59.641 0.931 RESID 154 (T): CB 71.880 71.880 71.317 0.563 RESID 154 (T): H 8.834 8.834 7.951 0.883 RESID 155 (L): N 125.573 125.573 116.985 8.588 RESID 155 (L): HA 4.435 4.435 4.687 -0.252 RESID 155 (L): C 174.919 174.919 176.020 -1.101 RESID 155 (L): CA 54.200 54.200 54.084 0.116 RESID 155 (L): CB 43.344 43.344 44.584 -1.240 RESID 155 (L): H 8.725 8.725 8.220 0.505 RESID 156 (M): N 129.631 129.631 124.143 5.488 RESID 156 (M): HA 4.831 4.831 4.840 -0.009 RESID 156 (M): C 174.332 174.332 174.528 -0.196 RESID 156 (M): CA 54.277 54.277 54.049 0.228 RESID 156 (M): CB 30.842 30.842 31.806 -0.964 RESID 156 (M): H 9.046 9.046 8.393 0.653 RESID 157 (V): N 114.943 114.943 118.172 -3.229 RESID 157 (V): HA 4.781 4.781 4.445 0.336 RESID 157 (V): C 175.150 175.150 174.711 0.439 RESID 157 (V): CA 58.419 58.419 59.245 -0.826 RESID 157 (V): CB 36.266 36.266 34.155 2.111 RESID 157 (V): H 7.392 7.392 7.942 -0.550 RESID 158 (D): N 121.797 121.797 121.148 0.649 RESID 158 (D): HA 4.490 4.490 4.601 -0.111 RESID 158 (D): C 177.393 177.393 177.461 -0.068 RESID 158 (D): CA 55.171 55.171 54.836 0.335 RESID 158 (D): CB 42.484 42.484 41.980 0.504 RESID 158 (D): H 8.917 8.917 8.609 0.308 RESID 159 (E): N 122.457 122.457 120.812 1.645 RESID 159 (E): HA 3.867 3.867 4.034 -0.167 RESID 159 (E): C 177.007 177.007 176.608 0.399 RESID 159 (E): CA 59.472 59.472 58.244 1.228 RESID 159 (E): CB 29.512 29.512 29.391 0.121 RESID 159 (E): H 8.778 8.778 8.757 0.021 RESID 160 (S): N 111.958 111.958 110.898 1.060 RESID 160 (S): HA 4.369 4.369 4.589 -0.220 RESID 160 (S): C 174.257 174.257 174.255 0.002 RESID 160 (S): CA 58.486 58.486 57.816 0.670 RESID 160 (S): CB 63.796 63.796 63.742 0.054 RESID 160 (S): H 8.346 8.346 7.802 0.544 RESID 161 (C): N 124.230 124.230 123.625 0.605 RESID 161 (C): HA 4.325 4.325 4.286 0.039 RESID 161 (C): C 177.266 177.266 176.486 0.780 RESID 161 (C): CA 59.255 59.255 59.965 -0.710 RESID 161 (C): CB 27.776 27.776 28.776 -1.000 RESID 161 (C): H 7.860 7.860 7.669 0.191 RESID 162 (W): N 132.216 132.216 128.344 3.872 RESID 162 (W): HA 4.261 4.261 4.261 0.000 RESID 162 (W): C 176.655 176.655 176.258 0.397 RESID 162 (W): CA 59.570 59.570 58.215 1.355 RESID 162 (W): CB 27.763 27.763 27.373 0.390 RESID 162 (W): H 8.297 8.297 8.643 -0.346 RESID 163 (L): N 118.647 118.647 119.806 -1.159 RESID 163 (L): HA 3.156 3.156 3.325 -0.169 RESID 163 (L): C 179.052 179.052 178.316 0.736 RESID 163 (L): CA 56.800 56.800 56.499 0.301 RESID 163 (L): CB 41.697 41.697 40.486 1.210 RESID 163 (L): H 6.557 6.557 6.587 -0.030 RESID 164 (R): N 114.192 114.192 114.946 -0.754 RESID 164 (R): HA 3.842 3.842 4.282 -0.440 RESID 164 (R): C 176.507 176.507 176.589 -0.082 RESID 164 (R): CA 58.043 58.043 56.993 1.050 RESID 164 (R): CB 30.289 30.289 30.153 0.136 RESID 164 (R): H 7.380 7.380 7.487 -0.107 RESID 165 (M): N 115.197 115.197 117.427 -2.230 RESID 165 (M): HA 4.394 4.394 4.528 -0.134 RESID 165 (M): C 176.330 176.330 175.638 0.692 RESID 165 (M): CA 55.206 55.206 54.720 0.486 RESID 165 (M): CB 33.038 33.038 33.566 -0.528 RESID 165 (M): H 7.893 7.893 7.567 0.326 RESID 166 (L): N 118.629 118.629 120.290 -1.661 RESID 166 (L): HA 4.432 4.432 4.501 -0.069 RESID 166 (L): C 174.419 174.419 174.690 -0.271 RESID 166 (L): CA 52.573 52.573 52.415 0.158 RESID 166 (L): CB 42.127 42.127 41.512 0.615 RESID 166 (L): H 6.970 6.970 7.096 -0.126 RESID 167 (P): HA 4.540 4.540 4.475 0.065 RESID 167 (P): C 175.900 175.900 176.225 -0.325 RESID 167 (P): CA 63.100 63.100 62.843 0.257 RESID 167 (P): CB 31.647 31.647 32.223 -0.576 RESID 168 (Q): N 122.538 122.538 122.484 0.054 RESID 168 (Q): HA 5.512 5.512 4.987 0.525 RESID 168 (Q): C 177.666 177.666 175.830 1.836 RESID 168 (Q): CA 54.104 54.104 55.417 -1.313 RESID 168 (Q): CB 29.767 29.767 30.287 -0.520 RESID 168 (Q): H 8.520 8.520 8.438 0.082 RESID 169 (V): N 116.078 116.078 118.748 -2.670 RESID 169 (V): HA 4.859 4.859 4.578 0.281 RESID 169 (V): C 176.343 176.343 175.021 1.322 RESID 169 (V): CA 58.940 58.940 59.771 -0.831 RESID 169 (V): CB 34.611 34.611 34.221 0.390 RESID 169 (V): H 9.070 9.070 8.728 0.342 RESID 170 (L): N 118.127 118.127 119.313 -1.186 RESID 170 (L): HA 4.592 4.592 4.588 0.004 RESID 170 (L): C 178.106 178.106 176.990 1.116 RESID 170 (L): CA 55.888 55.888 55.046 0.842 RESID 170 (L): CB 43.934 43.934 42.311 1.623 RESID 170 (L): H 8.616 8.616 8.447 0.169 RESID 171 (T): N 106.822 106.822 109.697 -2.875 RESID 171 (T): HA 4.795 4.795 4.525 0.270 RESID 171 (T): C 174.293 174.293 175.151 -0.858 RESID 171 (T): CA 58.935 58.935 60.150 -1.215 RESID 171 (T): CB 71.215 71.215 70.798 0.417 RESID 171 (T): H 7.224 7.224 7.613 -0.389 RESID 172 (E): N 121.961 121.961 122.040 -0.079 RESID 172 (E): HA 3.836 3.836 3.973 -0.137 RESID 172 (E): C 178.898 178.898 177.970 0.928 RESID 172 (E): CA 59.547 59.547 59.231 0.316 RESID 172 (E): CB 29.759 29.759 28.997 0.762 RESID 172 (E): H 9.059 9.059 8.905 0.154 RESID 173 (E): N 117.271 117.271 119.036 -1.765 RESID 173 (E): HA 3.977 3.977 4.146 -0.169 RESID 173 (E): C 177.243 177.243 177.844 -0.601 RESID 173 (E): CA 59.538 59.538 58.163 1.375 RESID 173 (E): CB 29.077 29.077 29.080 -0.003 RESID 173 (E): H 8.683 8.683 8.645 0.038 RESID 174 (A): N 118.548 118.548 120.626 -2.078 RESID 174 (A): HA 4.151 4.151 4.249 -0.098 RESID 174 (A): C 177.191 177.191 177.376 -0.185 RESID 174 (A): CA 52.406 52.406 52.883 -0.477 RESID 174 (A): CB 19.554 19.554 18.533 1.021 RESID 174 (A): H 7.246 7.246 7.235 0.011 RESID 175 (A): N 121.587 121.587 120.130 1.457 RESID 175 (A): HA 4.277 4.277 4.537 -0.260 RESID 175 (A): C 176.928 176.928 176.074 0.854 RESID 175 (A): CA 51.969 51.969 51.144 0.825 RESID 175 (A): CB 21.709 21.709 20.706 1.003 RESID 175 (A): H 7.251 7.251 7.239 0.012 RESID 176 (N): N 115.090 115.090 117.024 -1.934 RESID 176 (N): HA 4.831 4.831 4.884 -0.053 RESID 176 (N): C 176.966 176.966 174.648 2.318 RESID 176 (N): CA 51.821 51.821 52.327 -0.506 RESID 176 (N): CB 38.915 38.915 40.696 -1.781 RESID 176 (N): H 8.906 8.906 8.507 0.399 RESID 177 (S): N 108.922 108.922 115.484 -6.562 RESID 177 (S): HA 5.768 5.768 5.466 0.302 RESID 177 (S): C 174.000 174.000 172.795 1.205 RESID 177 (S): CA 57.727 57.727 57.466 0.261 RESID 177 (S): CB 66.424 66.424 65.974 0.450 RESID 177 (S): H 8.233 8.233 7.889 0.344 RESID 178 (E): N 119.202 119.202 120.969 -1.767 RESID 178 (E): HA 5.781 5.781 5.435 0.346 RESID 178 (E): C 174.864 174.864 174.810 0.054 RESID 178 (E): CA 54.313 54.313 54.781 -0.468 RESID 178 (E): CB 33.502 33.502 33.834 -0.332 RESID 178 (E): H 9.621 9.621 9.103 0.518 RESID 179 (I): N 122.055 122.055 120.876 1.179 RESID 179 (I): HA 5.569 5.569 5.308 0.261 RESID 179 (I): C 173.122 173.122 174.927 -1.805 RESID 179 (I): CA 59.640 59.640 58.439 1.201 RESID 179 (I): CB 40.847 40.847 39.469 1.378 RESID 179 (I): H 8.330 8.330 9.040 -0.710 RESID 180 (Y): N 122.320 122.320 121.591 0.729 RESID 180 (Y): HA 5.146 5.146 5.153 -0.007 RESID 180 (Y): C 171.960 171.960 173.676 -1.716 RESID 180 (Y): CA 54.643 54.643 55.623 -0.980 RESID 180 (Y): CB 41.379 41.379 40.848 0.531 RESID 180 (Y): H 8.485 8.485 8.227 0.258 RESID 181 (R): N 121.212 121.212 120.010 1.202 RESID 181 (R): HA 5.237 5.237 5.438 -0.201 RESID 181 (R): C 176.254 176.254 176.147 0.107 RESID 181 (R): CA 54.638 54.638 54.968 -0.330 RESID 181 (R): CB 32.537 32.537 32.106 0.431 RESID 181 (R): H 8.982 8.982 8.814 0.168 RESID 182 (K): N 127.593 127.593 124.865 2.728 RESID 182 (K): HA 4.527 4.527 4.629 -0.102 RESID 182 (K): C 175.574 175.574 175.094 0.480 RESID 182 (K): CA 56.775 56.775 55.800 0.975 RESID 182 (K): CB 35.250 35.250 34.128 1.122 RESID 182 (K): H 9.295 9.295 9.142 0.153 RESID 183 (D): N 127.652 127.652 127.180 0.472 RESID 183 (D): HA 4.284 4.284 4.425 -0.141 RESID 183 (D): C 175.070 175.070 175.293 -0.223 RESID 183 (D): CA 56.480 56.480 55.834 0.646 RESID 183 (D): CB 39.068 39.068 39.809 -0.741 RESID 183 (D): H 9.479 9.479 8.857 0.622 RESID 184 (D): N 115.373 115.373 112.541 2.832 RESID 184 (D): HA 4.449 4.449 4.242 0.207 RESID 184 (D): C 174.163 174.163 175.178 -1.015 RESID 184 (D): CA 55.076 55.076 55.875 -0.799 RESID 184 (D): CB 40.167 40.167 40.725 -0.558 RESID 184 (D): H 8.835 8.835 8.499 0.336 RESID 185 (A): N 121.204 121.204 119.508 1.696 RESID 185 (A): HA 4.736 4.736 4.433 0.303 RESID 185 (A): C 174.769 174.769 176.328 -1.559 RESID 185 (A): CA 50.953 50.953 51.420 -0.467 RESID 185 (A): CB 23.287 23.287 20.908 2.379 RESID 185 (A): H 7.907 7.907 7.461 0.446 RESID 186 (L): N 116.380 116.380 120.297 -3.917 RESID 186 (L): HA 5.202 5.202 5.061 0.141 RESID 186 (L): C 175.730 175.730 176.220 -0.490 RESID 186 (L): CA 53.001 53.001 53.643 -0.642 RESID 186 (L): CB 44.217 44.217 43.112 1.105 RESID 186 (L): H 8.700 8.700 8.508 0.192 RESID 187 (W): N 119.386 119.386 122.798 -3.412 RESID 187 (W): HA 4.899 4.899 5.050 -0.151 RESID 187 (W): C 173.711 173.711 175.449 -1.738 RESID 187 (W): CA 55.619 55.619 56.032 -0.413 RESID 187 (W): CB 32.305 32.305 31.199 1.106 RESID 187 (W): H 8.502 8.502 9.062 -0.560 RESID 188 (C): N 120.281 120.281 125.508 -5.227 RESID 188 (C): HA 5.980 5.980 5.179 0.801 RESID 188 (C): C 173.044 173.044 174.198 -1.154 RESID 188 (C): CA 55.965 55.965 57.932 -1.967 RESID 188 (C): CB 30.255 30.255 29.430 0.825 RESID 188 (C): H 9.296 9.296 9.626 -0.330 RESID 189 (R): N 127.412 127.412 128.310 -0.898 RESID 189 (R): HA 5.763 5.763 5.364 0.399 RESID 189 (R): C 174.909 174.909 175.212 -0.303 RESID 189 (R): CA 53.595 53.595 53.947 -0.352 RESID 189 (R): CB 35.422 35.422 33.494 1.928 RESID 189 (R): H 9.656 9.656 9.281 0.375 RESID 190 (V): N 126.214 126.214 124.411 1.803 RESID 190 (V): HA 4.385 4.385 4.463 -0.078 RESID 190 (V): C 178.228 178.228 175.852 2.376 RESID 190 (V): CA 63.620 63.620 62.196 1.424 RESID 190 (V): CB 32.536 32.536 30.259 2.277 RESID 190 (V): H 9.007 9.007 8.973 0.034 RESID 191 (T): N 120.028 120.028 122.617 -2.589 RESID 191 (T): HA 4.405 4.405 4.299 0.106 RESID 191 (T): C 174.280 174.280 174.079 0.201 RESID 191 (T): CA 62.039 62.039 62.874 -0.835 RESID 191 (T): CB 68.849 68.849 69.041 -0.192 RESID 191 (T): H 8.978 8.978 8.587 0.391 RESID 192 (K): N 121.245 121.245 119.576 1.669 RESID 192 (K): HA 4.611 4.611 4.662 -0.051 RESID 192 (K): C 172.664 172.664 174.892 -2.228 RESID 192 (K): CA 54.687 54.687 54.590 0.097 RESID 192 (K): CB 36.283 36.283 36.110 0.173 RESID 192 (K): H 7.601 7.601 7.783 -0.182 RESID 193 (V): N 116.146 116.146 124.722 -8.576 RESID 193 (V): HA 4.072 4.072 4.104 -0.032 RESID 193 (V): C 177.044 177.044 175.908 1.136 RESID 193 (V): CA 63.908 63.908 63.116 0.792 RESID 193 (V): CB 31.718 31.718 32.274 -0.556 RESID 193 (V): H 8.041 8.041 8.952 -0.911 RESID 194 (V): N 129.003 129.003 129.729 -0.726 RESID 194 (V): HA 4.651 4.651 4.651 -0.000 RESID 194 (V): C 173.263 173.263 174.203 -0.940 RESID 194 (V): CA 58.747 58.747 58.911 -0.164 RESID 194 (V): CB 34.609 34.609 33.651 0.958 RESID 194 (V): H 8.061 8.061 9.079 -1.018 RESID 195 (P): HA 4.498 4.498 4.669 -0.171 RESID 195 (P): C 175.914 175.914 176.653 -0.739 RESID 195 (P): CA 61.990 61.990 62.182 -0.192 RESID 195 (P): CB 32.148 32.148 32.446 -0.298 RESID 196 (S): N 114.004 114.004 116.792 -2.788 RESID 196 (S): HA 3.441 3.441 4.410 -0.969 RESID 196 (S): C 176.302 176.302 175.796 0.506 RESID 196 (S): CA 60.396 60.396 59.741 0.655 RESID 196 (S): CB 62.734 62.734 61.967 0.767 RESID 196 (S): H 8.192 8.192 8.527 -0.335 RESID 197 (G): N 116.467 116.467 115.318 1.149 RESID 197 (G): C 174.257 174.257 174.690 -0.433 RESID 197 (G): CA 45.198 45.198 44.991 0.207 RESID 197 (G): H 8.741 8.741 9.212 -0.471 RESID 198 (G): N 109.849 109.849 109.454 0.395 RESID 198 (G): C 172.252 172.252 173.475 -1.223 RESID 198 (G): CA 44.867 44.867 44.614 0.253 RESID 198 (G): H 8.863 8.863 8.072 0.791 RESID 199 (L): N 121.635 121.635 125.203 -3.568 RESID 199 (L): HA 4.696 4.696 4.817 -0.121 RESID 199 (L): C 177.634 177.634 176.988 0.646 RESID 199 (L): CA 55.030 55.030 53.961 1.069 RESID 199 (L): CB 42.253 42.253 42.596 -0.343 RESID 199 (L): H 8.058 8.058 8.349 -0.291 RESID 200 (L): N 121.810 121.810 123.827 -2.017 RESID 200 (L): HA 4.930 4.930 4.496 0.434 RESID 200 (L): C 175.286 175.286 175.895 -0.609 RESID 200 (L): CA 54.772 54.772 54.863 -0.091 RESID 200 (L): CB 44.270 44.270 43.232 1.038 RESID 200 (L): H 7.405 7.405 7.980 -0.575 RESID 201 (Y): N 119.080 119.080 118.493 0.587 RESID 201 (Y): HA 4.757 4.757 4.940 -0.183 RESID 201 (Y): C 175.450 175.450 175.395 0.055 RESID 201 (Y): CA 57.667 57.667 56.730 0.937 RESID 201 (Y): CB 42.420 42.420 41.583 0.837 RESID 201 (Y): H 9.097 9.097 9.260 -0.163 RESID 202 (V): N 126.404 126.404 124.074 2.330 RESID 202 (V): HA 5.288 5.288 4.876 0.412 RESID 202 (V): C 172.002 172.002 174.299 -2.297 RESID 202 (V): CA 58.901 58.901 60.216 -1.315 RESID 202 (V): CB 36.842 36.842 34.219 2.623 RESID 202 (V): H 9.190 9.190 9.209 -0.019 RESID 203 (R): N 126.705 126.705 129.313 -2.608 RESID 203 (R): HA 5.182 5.182 4.765 0.417 RESID 203 (R): C 175.399 175.399 174.372 1.027 RESID 203 (R): CA 53.671 53.671 54.473 -0.802 RESID 203 (R): CB 34.863 34.863 33.030 1.833 RESID 203 (R): H 8.172 8.172 8.808 -0.636 RESID 204 (L): N 124.736 124.736 125.082 -0.346 RESID 204 (L): HA 4.597 4.597 4.925 -0.328 RESID 204 (L): C 175.703 175.703 176.324 -0.621 RESID 204 (L): CA 54.272 54.272 52.997 1.275 RESID 204 (L): CB 40.785 40.785 44.672 -3.887 RESID 204 (L): H 8.779 8.779 8.674 0.105 RESID 205 (V): N 126.242 126.242 120.561 5.681 RESID 205 (V): HA 4.100 4.100 4.366 -0.266 RESID 205 (V): C 175.724 175.724 174.372 1.352 RESID 205 (V): CA 63.105 63.105 61.729 1.376 RESID 205 (V): CB 32.380 32.380 32.200 0.180 RESID 205 (V): H 8.847 8.847 8.343 0.504 RESID 206 (T): N 117.425 117.425 118.832 -1.407 RESID 206 (T): HA 4.357 4.357 4.799 -0.442 RESID 206 (T): C 174.554 174.554 172.800 1.754 RESID 206 (T): CA 61.378 61.378 61.334 0.044 RESID 206 (T): CB 69.877 69.877 69.477 0.400 RESID 206 (T): H 8.152 8.152 7.910 0.242 RESID 207 (E): N 123.543 123.543 126.996 -3.453 RESID 207 (E): HA 4.426 4.426 4.853 -0.427 RESID 207 (E): CA 54.564 54.564 53.479 1.085 RESID 207 (E): CB 29.469 29.469 31.123 -1.654 RESID 207 (E): H 8.205 8.205 8.274 -0.069 RESID 210 (G): C 173.289 173.289 171.858 1.431 RESID 210 (G): CA 45.022 45.022 45.245 -0.223 RESID 211 (A): N 125.193 125.193 123.682 1.511 RESID 211 (A): HA 4.591 4.591 4.803 -0.212 RESID 211 (A): CA 50.442 50.442 49.944 0.498 RESID 211 (A): CB 18.119 18.119 20.299 -2.180 RESID 211 (A): H 8.108 8.108 7.662 0.446 RESID 219 (P): HA 4.438 4.438 4.346 0.092 RESID 219 (P): C 176.795 176.795 176.248 0.547 RESID 219 (P): CA 62.941 62.941 63.449 -0.508 RESID 219 (P): CB 31.968 31.968 31.957 0.011 RESID 220 (V): N 120.453 120.453 123.979 -3.526 RESID 220 (V): HA 4.106 4.106 4.078 0.028 RESID 220 (V): C 175.889 175.889 176.015 -0.126 RESID 220 (V): CA 62.035 62.035 62.493 -0.458 RESID 220 (V): CB 32.842 32.842 31.929 0.913 RESID 220 (V): H 8.188 8.188 8.156 0.032 RESID 221 (E): N 126.286 126.286 119.956 6.330 RESID 221 (E): HA 4.624 4.624 4.303 0.321 RESID 221 (E): C 174.647 174.647 174.586 0.061 RESID 221 (E): CA 54.194 54.194 55.974 -1.780 RESID 221 (E): CB 29.494 29.494 28.835 0.659 RESID 221 (E): H 8.473 8.473 8.214 0.259 RESID 222 (P): HA 4.399 4.399 4.396 0.003 RESID 222 (P): C 177.800 177.800 177.271 0.529 RESID 222 (P): CA 63.817 63.817 63.036 0.781 RESID 222 (P): CB 31.940 31.940 32.175 -0.235 RESID 223 (G): N 109.659 109.659 111.240 -1.581 RESID 223 (G): C 174.876 174.876 174.148 0.728 RESID 223 (G): CA 45.329 45.329 44.532 0.797 RESID 223 (G): H 8.537 8.537 8.444 0.093 RESID 224 (G): N 108.910 108.910 111.660 -2.750 RESID 224 (G): C 173.972 173.972 173.658 0.314 RESID 224 (G): CA 45.186 45.186 45.180 0.006 RESID 224 (G): H 8.257 8.257 8.031 0.226 RESID 225 (L): N 121.779 121.779 121.207 0.572 RESID 225 (L): HA 4.362 4.362 4.100 0.262 RESID 225 (L): C 176.883 176.883 175.870 1.013 RESID 225 (L): CA 54.765 54.765 54.705 0.060 RESID 225 (L): CB 42.492 42.492 41.681 0.811 RESID 225 (L): H 8.109 8.109 8.321 -0.212 N HA C CA CB H RESID 104 (P): ----- -0.274 0.413 1.289 0.421 ----- RESID 105 (E): 0.258 0.065 -0.519 -0.422 0.707 -0.179 RESID 106 (E): -1.149 -0.331 -0.791 2.692 2.365 0.573 RESID 107 (L): -1.547 0.269 -1.682 -0.755 0.695 0.347 RESID 108 (E): -3.291 -0.389 -0.680 -0.968 -1.240 0.438 RESID 109 (L): -1.565 -0.158 0.805 -0.476 -0.841 -0.337 RESID 110 (A): -1.891 -0.193 -0.244 0.140 0.616 -0.355 RESID 111 (L): -4.017 -0.377 -0.247 0.458 1.981 -0.572 RESID 112 (Q): -1.560 0.067 -0.351 0.214 0.815 0.771 RESID 113 (D): 1.395 -0.020 0.035 0.937 -0.840 0.583 RESID 114 (G): -0.579 ----- 0.154 0.754 ----- 0.496 RESID 115 (Q): -1.532 0.298 -0.003 -1.019 0.923 0.060 RESID 116 (R): -2.236 0.433 0.153 0.588 0.939 0.089 RESID 117 (C): -1.483 0.303 -1.421 -0.291 0.335 -0.074 RESID 118 (V): -1.179 -0.389 0.256 1.854 -0.797 -0.089 RESID 119 (R): 4.712 -0.067 0.006 -0.128 0.716 0.403 RESID 120 (A): 1.175 -0.022 1.759 0.567 -1.204 -0.138 RESID 121 (R): -0.777 -0.017 -1.114 -0.796 0.184 0.750 RESID 122 (L): 1.433 -0.094 -2.592 0.787 -0.954 0.177 RESID 123 (S): -3.690 0.148 0.712 -0.278 0.001 -0.276 RESID 124 (L): -3.407 0.262 0.481 -1.378 -0.116 0.859 RESID 125 (T): -6.810 -0.166 -0.197 0.007 0.328 -1.031 RESID 126 (E): -4.568 -0.770 0.781 1.460 -0.192 -0.399 RESID 127 (G): 2.979 ----- 1.023 0.048 ----- 0.018 RESID 128 (L): 1.627 -0.522 0.392 1.820 -1.102 0.055 RESID 129 (S): -0.734 0.314 -0.691 -0.273 1.559 -0.070 RESID 130 (W): -2.496 0.342 -2.915 1.267 1.988 0.732 RESID 131 (G): 0.968 ----- -2.603 -0.332 ----- -0.344 RESID 132 (P): ----- -0.885 -0.096 -0.754 4.020 ----- RESID 133 (F): -5.433 0.289 -0.537 -0.753 -0.540 0.452 RESID 134 (Y): 3.680 0.159 -0.598 0.526 -0.646 0.198 RESID 135 (G): 1.846 ----- -0.886 -0.283 ----- -0.216 RESID 136 (S): -5.681 -0.334 -1.196 -0.085 0.717 0.154 RESID 137 (I): -2.435 0.159 2.001 -0.560 -2.135 -0.312 RESID 138 (Q): 0.026 -0.079 0.436 -0.595 0.342 0.181 RESID 139 (T): -1.633 0.459 -0.058 -2.363 0.268 0.149 RESID 140 (R): 0.956 -0.133 0.032 1.402 0.184 -0.566 RESID 141 (A): 3.571 0.289 1.118 -0.175 2.444 0.071 RESID 142 (L): 1.905 -0.016 -0.754 0.930 -0.377 0.140 RESID 143 (S): 1.391 0.307 -0.063 -1.464 1.086 -0.027 RESID 144 (P): ----- -0.006 0.472 0.027 0.059 ----- RESID 145 (E): 2.351 0.087 -0.340 0.499 0.398 0.034 RESID 146 (R): -1.565 -0.038 0.136 0.170 -2.011 0.261 RESID 149 (P): ----- -0.137 0.845 0.547 0.017 ----- RESID 150 (G): -0.973 ----- -1.122 1.170 ----- 0.214 RESID 151 (P): ----- 0.068 1.024 -0.094 2.104 ----- RESID 152 (A): -2.658 0.076 -0.154 -0.576 -0.347 0.348 RESID 153 (V): -2.638 0.061 -0.946 -2.426 2.871 -0.426 RESID 154 (T): -1.442 -0.114 -0.272 0.931 0.563 0.883 RESID 155 (L): 8.588 -0.252 -1.101 0.116 -1.240 0.505 RESID 156 (M): 5.488 -0.009 -0.196 0.228 -0.964 0.653 RESID 157 (V): -3.229 0.336 0.439 -0.826 2.111 -0.550 RESID 158 (D): 0.649 -0.111 -0.068 0.335 0.504 0.308 RESID 159 (E): 1.645 -0.167 0.399 1.228 0.121 0.021 RESID 160 (S): 1.060 -0.220 0.002 0.670 0.054 0.544 RESID 161 (C): 0.605 0.039 0.780 -0.710 -1.000 0.191 RESID 162 (W): 3.872 0.000 0.397 1.355 0.390 -0.346 RESID 163 (L): -1.159 -0.169 0.736 0.301 1.210 -0.030 RESID 164 (R): -0.754 -0.440 -0.082 1.050 0.136 -0.107 RESID 165 (M): -2.230 -0.134 0.692 0.486 -0.528 0.326 RESID 166 (L): -1.661 -0.069 -0.271 0.158 0.615 -0.126 RESID 167 (P): ----- 0.065 -0.325 0.257 -0.576 ----- RESID 168 (Q): 0.054 0.525 1.836 -1.313 -0.520 0.082 RESID 169 (V): -2.670 0.281 1.322 -0.831 0.390 0.342 RESID 170 (L): -1.186 0.004 1.116 0.842 1.623 0.169 RESID 171 (T): -2.875 0.270 -0.858 -1.215 0.417 -0.389 RESID 172 (E): -0.079 -0.137 0.928 0.316 0.762 0.154 RESID 173 (E): -1.765 -0.169 -0.601 1.375 -0.003 0.038 RESID 174 (A): -2.078 -0.098 -0.185 -0.477 1.021 0.011 RESID 175 (A): 1.457 -0.260 0.854 0.825 1.003 0.012 RESID 176 (N): -1.934 -0.053 2.318 -0.506 -1.781 0.399 RESID 177 (S): -6.562 0.302 1.205 0.261 0.450 0.344 RESID 178 (E): -1.767 0.346 0.054 -0.468 -0.332 0.518 RESID 179 (I): 1.179 0.261 -1.805 1.201 1.378 -0.710 RESID 180 (Y): 0.729 -0.007 -1.716 -0.980 0.531 0.258 RESID 181 (R): 1.202 -0.201 0.107 -0.330 0.431 0.168 RESID 182 (K): 2.728 -0.102 0.480 0.975 1.122 0.153 RESID 183 (D): 0.472 -0.141 -0.223 0.646 -0.741 0.622 RESID 184 (D): 2.832 0.207 -1.015 -0.799 -0.558 0.336 RESID 185 (A): 1.696 0.303 -1.559 -0.467 2.379 0.446 RESID 186 (L): -3.917 0.141 -0.490 -0.642 1.105 0.192 RESID 187 (W): -3.412 -0.151 -1.738 -0.413 1.106 -0.560 RESID 188 (C): -5.227 0.801 -1.154 -1.967 0.825 -0.330 RESID 189 (R): -0.898 0.399 -0.303 -0.352 1.928 0.375 RESID 190 (V): 1.803 -0.078 2.376 1.424 2.277 0.034 RESID 191 (T): -2.589 0.106 0.201 -0.835 -0.192 0.391 RESID 192 (K): 1.669 -0.051 -2.228 0.097 0.173 -0.182 RESID 193 (V): -8.576 -0.032 1.136 0.792 -0.556 -0.911 RESID 194 (V): -0.726 -0.000 -0.940 -0.164 0.958 -1.018 RESID 195 (P): ----- -0.171 -0.739 -0.192 -0.298 ----- RESID 196 (S): -2.788 -0.969 0.506 0.655 0.767 -0.335 RESID 197 (G): 1.149 ----- -0.433 0.207 ----- -0.471 RESID 198 (G): 0.395 ----- -1.223 0.253 ----- 0.791 RESID 199 (L): -3.568 -0.121 0.646 1.069 -0.343 -0.291 RESID 200 (L): -2.017 0.434 -0.609 -0.091 1.038 -0.575 RESID 201 (Y): 0.587 -0.183 0.055 0.937 0.837 -0.163 RESID 202 (V): 2.330 0.412 -2.297 -1.315 2.623 -0.019 RESID 203 (R): -2.608 0.417 1.027 -0.802 1.833 -0.636 RESID 204 (L): -0.346 -0.328 -0.621 1.275 -3.887 0.105 RESID 205 (V): 5.681 -0.266 1.352 1.376 0.180 0.504 RESID 206 (T): -1.407 -0.442 1.754 0.044 0.400 0.242 RESID 207 (E): -3.453 -0.427 ----- 1.085 -1.654 -0.069 RESID 210 (G): ----- ----- 1.431 -0.223 ----- ----- RESID 211 (A): 1.511 -0.212 ----- 0.498 -2.180 0.446 RESID 219 (P): ----- 0.092 0.547 -0.508 0.011 ----- RESID 220 (V): -3.526 0.028 -0.126 -0.458 0.913 0.032 RESID 221 (E): 6.330 0.321 0.061 -1.780 0.659 0.259 RESID 222 (P): ----- 0.003 0.529 0.781 -0.235 ----- RESID 223 (G): -1.581 ----- 0.728 0.797 ----- 0.093 RESID 224 (G): -2.750 ----- 0.314 0.006 ----- 0.226 RESID 225 (L): 0.572 0.262 1.013 0.060 0.811 -0.212 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 102 Average Difference: 0.608 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 120 Average Difference: -0.003 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 110 Average Difference: 0.046 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 112 Average Difference: -0.079 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 102 Average Difference: -0.330 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 102 Average Difference: -0.064 +/- 0.405 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 120.127 1.562 RESID 101 (W): HA 4.939 4.939 5.018 -0.079 RESID 101 (W): C 175.716 175.716 175.309 0.407 RESID 101 (W): CA 56.771 56.771 54.820 1.951 RESID 101 (W): CB 29.973 29.973 30.715 -0.742 RESID 101 (W): H 8.581 8.581 8.393 0.188 RESID 104 (P): HA 4.226 4.226 4.457 -0.231 RESID 104 (P): C 177.413 177.413 177.030 0.383 RESID 104 (P): CA 62.522 62.522 60.968 1.554 RESID 104 (P): CB 32.719 32.719 32.425 0.294 RESID 105 (E): N 119.946 119.946 119.839 0.107 RESID 105 (E): HA 4.149 4.149 4.167 -0.018 RESID 105 (E): C 177.649 177.649 176.836 0.813 RESID 105 (E): CA 58.786 58.786 58.130 0.656 RESID 105 (E): CB 29.973 29.973 29.173 0.800 RESID 105 (E): H 8.673 8.673 8.762 -0.089 RESID 106 (E): N 116.207 116.207 117.584 -1.377 RESID 106 (E): HA 4.052 4.052 4.359 -0.307 RESID 106 (E): C 174.918 174.918 175.297 -0.379 RESID 106 (E): CA 59.459 59.459 56.956 2.503 RESID 106 (E): CB 32.021 32.021 29.892 2.129 RESID 106 (E): H 9.385 9.385 8.572 0.813 RESID 107 (L): N 117.569 117.569 117.855 -0.286 RESID 107 (L): HA 5.163 5.163 4.986 0.177 RESID 107 (L): C 174.044 174.044 175.623 -1.579 RESID 107 (L): CA 52.618 52.618 53.474 -0.856 RESID 107 (L): CB 46.059 46.059 45.623 0.436 RESID 107 (L): H 7.713 7.713 7.652 0.061 RESID 108 (E): N 115.925 115.925 120.619 -4.694 RESID 108 (E): HA 4.045 4.045 4.772 -0.727 RESID 108 (E): C 173.046 173.046 174.271 -1.225 RESID 108 (E): CA 53.654 53.654 53.905 -0.251 RESID 108 (E): CB 32.770 32.770 33.674 -0.904 RESID 108 (E): H 8.756 8.756 8.822 -0.066 RESID 109 (L): N 123.332 123.332 127.020 -3.688 RESID 109 (L): HA 4.394 4.394 3.894 0.500 RESID 109 (L): C 175.840 175.840 175.200 0.640 RESID 109 (L): CA 52.430 52.430 53.803 -1.373 RESID 109 (L): CB 41.969 41.969 41.571 0.398 RESID 109 (L): H 7.578 7.578 8.298 -0.720 RESID 110 (A): N 128.901 128.901 131.203 -2.302 RESID 110 (A): HA 4.503 4.503 4.638 -0.135 RESID 110 (A): C 175.118 175.118 175.488 -0.370 RESID 110 (A): CA 50.489 50.489 50.306 0.183 RESID 110 (A): CB 21.980 21.980 21.665 0.315 RESID 110 (A): H 8.682 8.682 8.845 -0.163 RESID 111 (L): N 121.899 121.899 125.351 -3.452 RESID 111 (L): HA 4.912 4.912 4.990 -0.078 RESID 111 (L): C 176.659 176.659 176.951 -0.292 RESID 111 (L): CA 53.987 53.987 53.733 0.254 RESID 111 (L): CB 44.021 44.021 41.027 2.994 RESID 111 (L): H 8.152 8.152 8.803 -0.651 RESID 112 (Q): N 124.125 124.125 125.871 -1.746 RESID 112 (Q): HA 4.516 4.516 4.422 0.094 RESID 112 (Q): C 175.433 175.433 175.385 0.048 RESID 112 (Q): CA 55.219 55.219 54.852 0.367 RESID 112 (Q): CB 31.022 31.022 29.484 1.538 RESID 112 (Q): H 8.824 8.824 8.979 -0.155 RESID 113 (D): N 128.737 128.737 128.175 0.562 RESID 113 (D): HA 4.300 4.300 4.295 0.005 RESID 113 (D): C 176.072 176.072 176.022 0.050 RESID 113 (D): CA 55.627 55.627 55.083 0.544 RESID 113 (D): CB 39.773 39.773 39.822 -0.049 RESID 113 (D): H 9.515 9.515 9.074 0.441 RESID 114 (G): N 103.271 103.271 105.127 -1.856 RESID 114 (G): C 173.692 173.692 173.533 0.159 RESID 114 (G): CA 45.514 45.514 45.066 0.448 RESID 114 (G): H 8.530 8.530 8.445 0.085 RESID 115 (Q): N 119.635 119.635 120.146 -0.511 RESID 115 (Q): HA 4.649 4.649 4.468 0.181 RESID 115 (Q): C 175.094 175.094 174.328 0.766 RESID 115 (Q): CA 53.785 53.785 54.119 -0.334 RESID 115 (Q): CB 31.045 31.045 31.469 -0.424 RESID 115 (Q): H 7.842 7.842 7.505 0.337 RESID 116 (R): N 124.694 124.694 127.638 -2.944 RESID 116 (R): HA 4.718 4.718 4.273 0.445 RESID 116 (R): C 175.702 175.702 175.386 0.316 RESID 116 (R): CA 56.621 56.621 56.738 -0.117 RESID 116 (R): CB 30.348 30.348 29.466 0.882 RESID 116 (R): H 8.727 8.727 8.618 0.109 RESID 117 (C): N 121.704 121.704 123.750 -2.046 RESID 117 (C): HA 4.950 4.950 4.680 0.270 RESID 117 (C): C 171.624 171.624 173.105 -1.481 RESID 117 (C): CA 56.249 56.249 56.285 -0.035 RESID 117 (C): CB 30.804 30.804 31.779 -0.975 RESID 117 (C): H 8.893 8.893 8.763 0.130 RESID 118 (V): N 120.210 120.210 119.569 0.641 RESID 118 (V): HA 4.562 4.562 4.550 0.012 RESID 118 (V): C 174.374 174.374 174.151 0.223 RESID 118 (V): CA 61.711 61.711 61.276 0.435 RESID 118 (V): CB 33.294 33.294 34.066 -0.772 RESID 118 (V): H 8.236 8.236 8.601 -0.365 RESID 119 (R): N 127.170 127.170 126.529 0.641 RESID 119 (R): HA 5.185 5.185 4.936 0.249 RESID 119 (R): C 174.449 174.449 174.323 0.126 RESID 119 (R): CA 53.298 53.298 53.214 0.084 RESID 119 (R): CB 35.028 35.028 35.120 -0.092 RESID 119 (R): H 9.065 9.065 9.067 -0.002 RESID 120 (A): N 125.495 125.495 127.282 -1.787 RESID 120 (A): HA 4.552 4.552 4.557 -0.005 RESID 120 (A): C 178.901 178.901 176.529 2.372 RESID 120 (A): CA 52.523 52.523 52.536 -0.013 RESID 120 (A): CB 18.751 18.751 19.703 -0.952 RESID 120 (A): H 8.799 8.799 8.997 -0.198 RESID 121 (R): N 125.858 125.858 125.388 0.470 RESID 121 (R): HA 4.170 4.170 4.595 -0.425 RESID 121 (R): C 175.255 175.255 176.494 -1.239 RESID 121 (R): CA 57.952 57.952 58.361 -0.409 RESID 121 (R): CB 31.133 31.133 31.470 -0.337 RESID 121 (R): H 9.321 9.321 8.389 0.932 RESID 122 (L): N 118.332 118.332 120.007 -1.675 RESID 122 (L): HA 4.582 4.582 4.766 -0.184 RESID 122 (L): C 174.106 174.106 176.127 -2.021 RESID 122 (L): CA 53.163 53.163 52.932 0.231 RESID 122 (L): CB 43.568 43.568 44.057 -0.489 RESID 122 (L): H 7.687 7.687 8.317 -0.630 RESID 123 (S): N 112.317 112.317 116.735 -4.418 RESID 123 (S): HA 4.765 4.765 4.882 -0.117 RESID 123 (S): C 174.796 174.796 174.363 0.433 RESID 123 (S): CA 58.708 58.708 57.755 0.953 RESID 123 (S): CB 63.021 63.021 63.296 -0.275 RESID 123 (S): H 8.177 8.177 8.390 -0.213 RESID 124 (L): N 125.721 125.721 129.029 -3.308 RESID 124 (L): HA 4.740 4.740 4.500 0.240 RESID 124 (L): C 176.310 176.310 176.419 -0.109 RESID 124 (L): CA 53.137 53.137 54.050 -0.913 RESID 124 (L): CB 43.051 43.051 41.723 1.328 RESID 124 (L): H 9.345 9.345 8.043 1.302 RESID 125 (T): N 113.632 113.632 118.905 -5.273 RESID 125 (T): HA 4.234 4.234 4.450 -0.216 RESID 125 (T): C 173.231 173.231 173.591 -0.360 RESID 125 (T): CA 60.434 60.434 59.526 0.908 RESID 125 (T): CB 70.534 70.534 71.009 -0.475 RESID 125 (T): H 7.415 7.415 8.478 -1.063 RESID 126 (E): N 121.126 121.126 122.846 -1.720 RESID 126 (E): HA 3.449 3.449 4.047 -0.598 RESID 126 (E): C 177.541 177.541 177.418 0.123 RESID 126 (E): CA 58.258 58.258 56.720 1.538 RESID 126 (E): CB 29.257 29.257 29.491 -0.234 RESID 126 (E): H 8.252 8.252 8.511 -0.259 RESID 127 (G): N 114.185 114.185 110.486 3.699 RESID 127 (G): C 174.618 174.618 173.790 0.828 RESID 127 (G): CA 44.839 44.839 45.065 -0.226 RESID 127 (G): H 8.747 8.747 9.067 -0.320 RESID 128 (L): N 125.575 125.575 123.183 2.392 RESID 128 (L): HA 4.002 4.002 4.462 -0.460 RESID 128 (L): C 175.097 175.097 175.135 -0.038 RESID 128 (L): CA 56.743 56.743 55.585 1.158 RESID 128 (L): CB 41.777 41.777 42.794 -1.017 RESID 128 (L): H 7.386 7.386 7.446 -0.060 RESID 129 (S): N 117.876 117.876 119.055 -1.179 RESID 129 (S): HA 5.632 5.632 5.515 0.117 RESID 129 (S): C 172.463 172.463 173.268 -0.805 RESID 129 (S): CA 56.679 56.679 57.113 -0.434 RESID 129 (S): CB 67.201 67.201 66.060 1.141 RESID 129 (S): H 7.844 7.844 8.011 -0.167 RESID 130 (W): N 121.053 121.053 122.500 -1.447 RESID 130 (W): HA 5.277 5.277 4.990 0.287 RESID 130 (W): C 173.949 173.949 177.193 -3.244 RESID 130 (W): CA 58.001 58.001 56.551 1.450 RESID 130 (W): CB 32.937 32.937 31.078 1.859 RESID 130 (W): H 9.715 9.715 8.839 0.876 RESID 131 (G): N 109.234 109.234 108.426 0.808 RESID 131 (G): C 169.780 169.780 172.440 -2.660 RESID 131 (G): CA 43.517 43.517 43.633 -0.116 RESID 131 (G): H 8.040 8.040 8.370 -0.330 RESID 132 (P): HA 2.708 2.708 3.910 -1.202 RESID 132 (P): C 175.245 175.245 175.310 -0.065 RESID 132 (P): CA 60.742 60.742 61.199 -0.457 RESID 132 (P): CB 35.037 35.037 31.023 4.013 RESID 133 (F): N 118.611 118.611 124.101 -5.490 RESID 133 (F): HA 4.556 4.556 4.160 0.396 RESID 133 (F): C 174.561 174.561 174.810 -0.249 RESID 133 (F): CA 55.647 55.647 56.599 -0.952 RESID 133 (F): CB 41.031 41.031 41.441 -0.410 RESID 133 (F): H 8.854 8.854 8.447 0.407 RESID 134 (Y): N 122.925 122.925 119.567 3.358 RESID 134 (Y): HA 4.753 4.753 4.650 0.103 RESID 134 (Y): C 175.261 175.261 176.017 -0.756 RESID 134 (Y): CA 58.290 58.290 57.112 1.178 RESID 134 (Y): CB 38.154 38.154 38.388 -0.234 RESID 134 (Y): H 8.735 8.735 8.411 0.324 RESID 135 (G): N 111.845 111.845 111.806 0.039 RESID 135 (G): C 171.876 171.876 172.467 -0.591 RESID 135 (G): CA 44.964 44.964 45.351 -0.387 RESID 135 (G): H 7.892 7.892 8.009 -0.117 RESID 136 (S): N 111.553 111.553 114.132 -2.579 RESID 136 (S): HA 4.603 4.603 4.943 -0.340 RESID 136 (S): C 171.887 171.887 172.867 -0.980 RESID 136 (S): CA 57.276 57.276 57.846 -0.570 RESID 136 (S): CB 65.882 65.882 67.050 -1.168 RESID 136 (S): H 8.719 8.719 8.345 0.374 RESID 137 (I): N 122.010 122.010 122.072 -0.062 RESID 137 (I): HA 4.559 4.559 4.509 0.050 RESID 137 (I): C 175.751 175.751 174.665 1.086 RESID 137 (I): CA 60.788 60.788 60.771 0.017 RESID 137 (I): CB 39.372 39.372 40.458 -1.086 RESID 137 (I): H 8.609 8.609 8.951 -0.342 RESID 138 (Q): N 127.192 127.192 128.962 -1.770 RESID 138 (Q): HA 4.686 4.686 4.528 0.158 RESID 138 (Q): C 175.218 175.218 174.612 0.606 RESID 138 (Q): CA 54.394 54.394 54.734 -0.341 RESID 138 (Q): CB 31.463 31.463 29.685 1.778 RESID 138 (Q): H 8.897 8.897 8.953 -0.056 RESID 139 (T): N 118.272 118.272 120.719 -2.447 RESID 139 (T): HA 4.822 4.822 4.446 0.376 RESID 139 (T): C 174.453 174.453 174.282 0.171 RESID 139 (T): CA 61.273 61.273 61.225 0.048 RESID 139 (T): CB 69.879 69.879 69.841 0.038 RESID 139 (T): H 8.614 8.614 8.355 0.259 RESID 140 (R): N 125.609 125.609 124.428 1.181 RESID 140 (R): HA 4.368 4.368 4.327 0.041 RESID 140 (R): C 175.791 175.791 175.235 0.556 RESID 140 (R): CA 56.130 56.130 56.560 -0.430 RESID 140 (R): CB 31.394 31.394 31.631 -0.237 RESID 140 (R): H 8.427 8.427 8.467 -0.040 RESID 141 (A): N 126.259 126.259 123.448 2.811 RESID 141 (A): HA 4.321 4.321 4.008 0.313 RESID 141 (A): C 177.438 177.438 176.007 1.431 RESID 141 (A): CA 52.549 52.549 52.617 -0.068 RESID 141 (A): CB 19.065 19.065 17.530 1.534 RESID 141 (A): H 8.514 8.514 8.220 0.294 RESID 142 (L): N 121.708 121.708 120.410 1.298 RESID 142 (L): HA 4.366 4.366 4.279 0.087 RESID 142 (L): C 177.090 177.090 175.855 1.235 RESID 142 (L): CA 54.990 54.990 55.123 -0.133 RESID 142 (L): CB 42.582 42.582 41.735 0.847 RESID 142 (L): H 8.197 8.197 7.841 0.356 RESID 143 (S): N 118.236 118.236 123.878 -5.642 RESID 143 (S): HA 4.845 4.845 4.770 0.075 RESID 143 (S): C 173.493 173.493 173.111 0.382 RESID 143 (S): CA 55.931 55.931 56.260 -0.329 RESID 143 (S): CB 64.046 64.046 62.992 1.054 RESID 143 (S): H 8.418 8.418 7.940 0.478 RESID 144 (P): HA 4.425 4.425 4.283 0.142 RESID 144 (P): C 177.228 177.228 177.057 0.171 RESID 144 (P): CA 64.026 64.026 64.905 -0.879 RESID 144 (P): CB 32.005 32.005 32.150 -0.145 RESID 145 (E): N 118.249 118.249 115.126 3.123 RESID 145 (E): HA 4.264 4.264 4.288 -0.024 RESID 145 (E): C 176.258 176.258 177.755 -1.497 RESID 145 (E): CA 57.105 57.105 56.669 0.436 RESID 145 (E): CB 29.558 29.558 30.279 -0.721 RESID 145 (E): H 8.479 8.479 8.663 -0.184 RESID 146 (R): N 119.556 119.556 120.091 -0.535 RESID 146 (R): HA 4.357 4.357 4.425 -0.068 RESID 146 (R): C 175.537 175.537 175.674 -0.137 RESID 146 (R): CA 55.963 55.963 56.636 -0.673 RESID 146 (R): CB 29.289 29.289 31.410 -2.121 RESID 146 (R): H 7.814 7.814 8.049 -0.235 RESID 149 (P): HA 4.467 4.467 4.423 0.044 RESID 149 (P): C 177.074 177.074 177.096 -0.022 RESID 149 (P): CA 63.412 63.412 63.284 0.128 RESID 149 (P): CB 32.238 32.238 32.608 -0.371 RESID 150 (G): N 108.783 108.783 106.918 1.865 RESID 150 (G): C 171.221 171.221 172.236 -1.015 RESID 150 (G): CA 44.560 44.560 45.543 -0.983 RESID 150 (G): H 8.139 8.139 8.053 0.086 RESID 151 (P): HA 4.481 4.481 4.514 -0.033 RESID 151 (P): C 176.909 176.909 175.324 1.585 RESID 151 (P): CA 62.663 62.663 62.702 -0.039 RESID 151 (P): CB 32.428 32.428 30.257 2.171 RESID 152 (A): N 124.176 124.176 124.687 -0.511 RESID 152 (A): HA 4.250 4.250 4.409 -0.159 RESID 152 (A): C 177.242 177.242 176.316 0.926 RESID 152 (A): CA 53.534 53.534 53.048 0.486 RESID 152 (A): CB 19.332 19.332 20.062 -0.730 RESID 152 (A): H 8.638 8.638 8.428 0.210 RESID 153 (V): N 116.171 116.171 116.092 0.079 RESID 153 (V): HA 4.906 4.906 5.212 -0.306 RESID 153 (V): C 175.243 175.243 174.782 0.461 RESID 153 (V): CA 60.323 60.323 60.957 -0.634 RESID 153 (V): CB 34.073 34.073 35.038 -0.965 RESID 153 (V): H 7.655 7.655 7.632 0.023 RESID 154 (T): N 117.976 117.976 123.096 -5.120 RESID 154 (T): HA 4.547 4.547 4.708 -0.161 RESID 154 (T): C 172.201 172.201 172.894 -0.693 RESID 154 (T): CA 60.572 60.572 61.066 -0.494 RESID 154 (T): CB 71.880 71.880 71.396 0.484 RESID 154 (T): H 8.834 8.834 9.046 -0.212 RESID 155 (L): N 125.573 125.573 124.512 1.061 RESID 155 (L): HA 4.435 4.435 4.678 -0.243 RESID 155 (L): C 174.919 174.919 176.927 -2.008 RESID 155 (L): CA 54.200 54.200 54.468 -0.268 RESID 155 (L): CB 43.344 43.344 41.932 1.412 RESID 155 (L): H 8.725 8.725 8.694 0.031 RESID 156 (M): N 129.631 129.631 125.679 3.952 RESID 156 (M): HA 4.831 4.831 4.708 0.123 RESID 156 (M): C 174.332 174.332 174.686 -0.354 RESID 156 (M): CA 54.277 54.277 53.799 0.478 RESID 156 (M): CB 30.842 30.842 30.174 0.668 RESID 156 (M): H 9.046 9.046 9.094 -0.048 RESID 157 (V): N 114.943 114.943 117.755 -2.812 RESID 157 (V): HA 4.781 4.781 4.549 0.232 RESID 157 (V): C 175.150 175.150 174.442 0.708 RESID 157 (V): CA 58.419 58.419 58.924 -0.505 RESID 157 (V): CB 36.266 36.266 34.619 1.647 RESID 157 (V): H 7.392 7.392 7.660 -0.268 RESID 158 (D): N 121.797 121.797 121.824 -0.027 RESID 158 (D): HA 4.490 4.490 4.605 -0.115 RESID 158 (D): C 177.393 177.393 177.751 -0.358 RESID 158 (D): CA 55.171 55.171 55.222 -0.051 RESID 158 (D): CB 42.484 42.484 42.169 0.315 RESID 158 (D): H 8.917 8.917 8.656 0.261 RESID 159 (E): N 122.457 122.457 121.000 1.457 RESID 159 (E): HA 3.867 3.867 4.018 -0.151 RESID 159 (E): C 177.007 177.007 176.541 0.466 RESID 159 (E): CA 59.472 59.472 58.887 0.585 RESID 159 (E): CB 29.512 29.512 29.241 0.271 RESID 159 (E): H 8.778 8.778 8.822 -0.044 RESID 160 (S): N 111.958 111.958 111.831 0.127 RESID 160 (S): HA 4.369 4.369 4.423 -0.054 RESID 160 (S): C 174.257 174.257 174.368 -0.111 RESID 160 (S): CA 58.486 58.486 58.495 -0.009 RESID 160 (S): CB 63.796 63.796 63.273 0.523 RESID 160 (S): H 8.346 8.346 7.937 0.409 RESID 161 (C): N 124.230 124.230 123.673 0.557 RESID 161 (C): HA 4.325 4.325 4.521 -0.196 RESID 161 (C): C 177.266 177.266 176.699 0.567 RESID 161 (C): CA 59.255 59.255 59.362 -0.107 RESID 161 (C): CB 27.776 27.776 28.995 -1.220 RESID 161 (C): H 7.860 7.860 7.807 0.053 RESID 162 (W): N 132.216 132.216 128.619 3.597 RESID 162 (W): HA 4.261 4.261 4.443 -0.182 RESID 162 (W): C 176.655 176.655 176.585 0.070 RESID 162 (W): CA 59.570 59.570 58.870 0.700 RESID 162 (W): CB 27.763 27.763 27.568 0.195 RESID 162 (W): H 8.297 8.297 9.092 -0.795 RESID 163 (L): N 118.647 118.647 119.083 -0.436 RESID 163 (L): HA 3.156 3.156 3.404 -0.248 RESID 163 (L): C 179.052 179.052 178.198 0.854 RESID 163 (L): CA 56.800 56.800 56.459 0.341 RESID 163 (L): CB 41.697 41.697 40.642 1.055 RESID 163 (L): H 6.557 6.557 6.668 -0.111 RESID 164 (R): N 114.192 114.192 115.271 -1.079 RESID 164 (R): HA 3.842 3.842 4.242 -0.400 RESID 164 (R): C 176.507 176.507 177.128 -0.621 RESID 164 (R): CA 58.043 58.043 56.957 1.086 RESID 164 (R): CB 30.289 30.289 30.930 -0.641 RESID 164 (R): H 7.380 7.380 7.508 -0.128 RESID 165 (M): N 115.197 115.197 116.941 -1.744 RESID 165 (M): HA 4.394 4.394 4.643 -0.249 RESID 165 (M): C 176.330 176.330 175.056 1.274 RESID 165 (M): CA 55.206 55.206 55.560 -0.354 RESID 165 (M): CB 33.038 33.038 34.088 -1.050 RESID 165 (M): H 7.893 7.893 7.496 0.397 RESID 166 (L): N 118.629 118.629 122.352 -3.723 RESID 166 (L): HA 4.432 4.432 4.602 -0.170 RESID 166 (L): C 174.419 174.419 174.762 -0.343 RESID 166 (L): CA 52.573 52.573 52.425 0.148 RESID 166 (L): CB 42.127 42.127 41.871 0.256 RESID 166 (L): H 6.970 6.970 7.207 -0.237 RESID 167 (P): HA 4.540 4.540 4.435 0.105 RESID 167 (P): C 175.900 175.900 176.080 -0.180 RESID 167 (P): CA 63.100 63.100 62.957 0.143 RESID 167 (P): CB 31.647 31.647 31.909 -0.262 RESID 168 (Q): N 122.538 122.538 122.941 -0.403 RESID 168 (Q): HA 5.512 5.512 4.942 0.570 RESID 168 (Q): C 177.666 177.666 175.963 1.703 RESID 168 (Q): CA 54.104 54.104 55.631 -1.527 RESID 168 (Q): CB 29.767 29.767 29.639 0.128 RESID 168 (Q): H 8.520 8.520 8.574 -0.054 RESID 169 (V): N 116.078 116.078 118.920 -2.842 RESID 169 (V): HA 4.859 4.859 4.577 0.282 RESID 169 (V): C 176.343 176.343 174.910 1.433 RESID 169 (V): CA 58.940 58.940 59.684 -0.744 RESID 169 (V): CB 34.611 34.611 34.489 0.122 RESID 169 (V): H 9.070 9.070 9.151 -0.081 RESID 170 (L): N 118.127 118.127 121.873 -3.746 RESID 170 (L): HA 4.592 4.592 4.630 -0.038 RESID 170 (L): C 178.106 178.106 176.940 1.166 RESID 170 (L): CA 55.888 55.888 54.213 1.675 RESID 170 (L): CB 43.934 43.934 41.816 2.118 RESID 170 (L): H 8.616 8.616 8.744 -0.128 RESID 171 (T): N 106.822 106.822 108.310 -1.488 RESID 171 (T): HA 4.795 4.795 4.487 0.308 RESID 171 (T): C 174.293 174.293 174.914 -0.621 RESID 171 (T): CA 58.935 58.935 60.050 -1.115 RESID 171 (T): CB 71.215 71.215 70.741 0.474 RESID 171 (T): H 7.224 7.224 7.374 -0.150 RESID 172 (E): N 121.961 121.961 124.230 -2.269 RESID 172 (E): HA 3.836 3.836 4.052 -0.216 RESID 172 (E): C 178.898 178.898 178.456 0.442 RESID 172 (E): CA 59.547 59.547 59.328 0.219 RESID 172 (E): CB 29.759 29.759 29.663 0.096 RESID 172 (E): H 9.059 9.059 9.031 0.028 RESID 173 (E): N 117.271 117.271 117.348 -0.077 RESID 173 (E): HA 3.977 3.977 4.147 -0.170 RESID 173 (E): C 177.243 177.243 176.519 0.724 RESID 173 (E): CA 59.538 59.538 57.751 1.787 RESID 173 (E): CB 29.077 29.077 29.005 0.072 RESID 173 (E): H 8.683 8.683 8.697 -0.014 RESID 174 (A): N 118.548 118.548 119.936 -1.388 RESID 174 (A): HA 4.151 4.151 4.185 -0.034 RESID 174 (A): C 177.191 177.191 176.757 0.434 RESID 174 (A): CA 52.406 52.406 51.845 0.561 RESID 174 (A): CB 19.554 19.554 19.621 -0.067 RESID 174 (A): H 7.246 7.246 7.193 0.053 RESID 175 (A): N 121.587 121.587 120.330 1.257 RESID 175 (A): HA 4.277 4.277 4.580 -0.303 RESID 175 (A): C 176.928 176.928 176.976 -0.048 RESID 175 (A): CA 51.969 51.969 51.272 0.697 RESID 175 (A): CB 21.709 21.709 19.981 1.728 RESID 175 (A): H 7.251 7.251 7.235 0.016 RESID 176 (N): N 115.090 115.090 121.616 -6.526 RESID 176 (N): HA 4.831 4.831 4.923 -0.092 RESID 176 (N): C 176.966 176.966 174.564 2.402 RESID 176 (N): CA 51.821 51.821 53.909 -2.088 RESID 176 (N): CB 38.915 38.915 40.250 -1.335 RESID 176 (N): H 8.906 8.906 8.502 0.404 RESID 177 (S): N 108.922 108.922 113.871 -4.949 RESID 177 (S): HA 5.768 5.768 5.319 0.449 RESID 177 (S): C 174.000 174.000 172.721 1.279 RESID 177 (S): CA 57.727 57.727 57.537 0.190 RESID 177 (S): CB 66.424 66.424 65.623 0.801 RESID 177 (S): H 8.233 8.233 7.624 0.609 RESID 178 (E): N 119.202 119.202 122.664 -3.462 RESID 178 (E): HA 5.781 5.781 5.108 0.673 RESID 178 (E): C 174.864 174.864 175.390 -0.526 RESID 178 (E): CA 54.313 54.313 54.564 -0.251 RESID 178 (E): CB 33.502 33.502 32.174 1.328 RESID 178 (E): H 9.621 9.621 8.777 0.844 RESID 179 (I): N 122.055 122.055 123.077 -1.022 RESID 179 (I): HA 5.569 5.569 5.201 0.368 RESID 179 (I): C 173.122 173.122 175.076 -1.954 RESID 179 (I): CA 59.640 59.640 58.668 0.972 RESID 179 (I): CB 40.847 40.847 37.797 3.050 RESID 179 (I): H 8.330 8.330 9.007 -0.677 RESID 180 (Y): N 122.320 122.320 124.561 -2.241 RESID 180 (Y): HA 5.146 5.146 5.105 0.041 RESID 180 (Y): C 171.960 171.960 173.278 -1.318 RESID 180 (Y): CA 54.643 54.643 55.373 -0.730 RESID 180 (Y): CB 41.379 41.379 41.780 -0.401 RESID 180 (Y): H 8.485 8.485 8.898 -0.413 RESID 181 (R): N 121.212 121.212 122.709 -1.497 RESID 181 (R): HA 5.237 5.237 5.517 -0.280 RESID 181 (R): C 176.254 176.254 174.991 1.263 RESID 181 (R): CA 54.638 54.638 54.359 0.279 RESID 181 (R): CB 32.537 32.537 30.865 1.672 RESID 181 (R): H 8.982 8.982 8.610 0.372 RESID 182 (K): N 127.593 127.593 124.164 3.429 RESID 182 (K): HA 4.527 4.527 4.692 -0.165 RESID 182 (K): C 175.574 175.574 175.413 0.161 RESID 182 (K): CA 56.775 56.775 56.063 0.712 RESID 182 (K): CB 35.250 35.250 35.314 -0.064 RESID 182 (K): H 9.295 9.295 8.714 0.581 RESID 183 (D): N 127.652 127.652 125.266 2.386 RESID 183 (D): HA 4.284 4.284 4.462 -0.178 RESID 183 (D): C 175.070 175.070 175.055 0.015 RESID 183 (D): CA 56.480 56.480 55.791 0.689 RESID 183 (D): CB 39.068 39.068 40.082 -1.014 RESID 183 (D): H 9.479 9.479 8.872 0.607 RESID 184 (D): N 115.373 115.373 111.798 3.575 RESID 184 (D): HA 4.449 4.449 4.329 0.120 RESID 184 (D): C 174.163 174.163 174.513 -0.350 RESID 184 (D): CA 55.076 55.076 54.944 0.132 RESID 184 (D): CB 40.167 40.167 40.226 -0.059 RESID 184 (D): H 8.835 8.835 8.549 0.286 RESID 185 (A): N 121.204 121.204 118.358 2.846 RESID 185 (A): HA 4.736 4.736 4.833 -0.097 RESID 185 (A): C 174.769 174.769 175.825 -1.056 RESID 185 (A): CA 50.953 50.953 50.747 0.206 RESID 185 (A): CB 23.287 23.287 22.023 1.264 RESID 185 (A): H 7.907 7.907 7.683 0.224 RESID 186 (L): N 116.380 116.380 119.650 -3.270 RESID 186 (L): HA 5.202 5.202 4.977 0.225 RESID 186 (L): C 175.730 175.730 176.092 -0.362 RESID 186 (L): CA 53.001 53.001 53.452 -0.451 RESID 186 (L): CB 44.217 44.217 42.167 2.050 RESID 186 (L): H 8.700 8.700 8.625 0.075 RESID 187 (W): N 119.386 119.386 123.464 -4.078 RESID 187 (W): HA 4.899 4.899 5.122 -0.223 RESID 187 (W): C 173.711 173.711 174.986 -1.275 RESID 187 (W): CA 55.619 55.619 56.220 -0.601 RESID 187 (W): CB 32.305 32.305 32.769 -0.464 RESID 187 (W): H 8.502 8.502 8.991 -0.489 RESID 188 (C): N 120.281 120.281 123.201 -2.920 RESID 188 (C): HA 5.980 5.980 5.085 0.895 RESID 188 (C): C 173.044 173.044 174.419 -1.375 RESID 188 (C): CA 55.965 55.965 58.614 -2.649 RESID 188 (C): CB 30.255 30.255 29.277 0.978 RESID 188 (C): H 9.296 9.296 9.552 -0.256 RESID 189 (R): N 127.412 127.412 124.847 2.565 RESID 189 (R): HA 5.763 5.763 5.090 0.673 RESID 189 (R): C 174.909 174.909 175.040 -0.131 RESID 189 (R): CA 53.595 53.595 54.614 -1.019 RESID 189 (R): CB 35.422 35.422 32.065 3.357 RESID 189 (R): H 9.656 9.656 9.005 0.651 RESID 190 (V): N 126.214 126.214 125.486 0.728 RESID 190 (V): HA 4.385 4.385 4.496 -0.111 RESID 190 (V): C 178.228 178.228 176.400 1.828 RESID 190 (V): CA 63.620 63.620 62.965 0.655 RESID 190 (V): CB 32.536 32.536 31.977 0.559 RESID 190 (V): H 9.007 9.007 9.081 -0.074 RESID 191 (T): N 120.028 120.028 119.731 0.297 RESID 191 (T): HA 4.405 4.405 4.556 -0.151 RESID 191 (T): C 174.280 174.280 174.973 -0.693 RESID 191 (T): CA 62.039 62.039 62.077 -0.038 RESID 191 (T): CB 68.849 68.849 69.773 -0.924 RESID 191 (T): H 8.978 8.978 8.897 0.081 RESID 192 (K): N 121.245 121.245 121.167 0.078 RESID 192 (K): HA 4.611 4.611 4.570 0.041 RESID 192 (K): C 172.664 172.664 175.006 -2.342 RESID 192 (K): CA 54.687 54.687 54.828 -0.141 RESID 192 (K): CB 36.283 36.283 36.150 0.133 RESID 192 (K): H 7.601 7.601 7.759 -0.158 RESID 193 (V): N 116.146 116.146 122.831 -6.685 RESID 193 (V): HA 4.072 4.072 4.384 -0.312 RESID 193 (V): C 177.044 177.044 176.511 0.533 RESID 193 (V): CA 63.908 63.908 63.242 0.666 RESID 193 (V): CB 31.718 31.718 32.223 -0.505 RESID 193 (V): H 8.041 8.041 8.486 -0.445 RESID 194 (V): N 129.003 129.003 128.646 0.357 RESID 194 (V): HA 4.651 4.651 4.779 -0.128 RESID 194 (V): C 173.263 173.263 173.763 -0.500 RESID 194 (V): CA 58.747 58.747 58.284 0.463 RESID 194 (V): CB 34.609 34.609 35.207 -0.598 RESID 194 (V): H 8.061 8.061 8.842 -0.781 RESID 195 (P): HA 4.498 4.498 4.629 -0.131 RESID 195 (P): C 175.914 175.914 176.881 -0.967 RESID 195 (P): CA 61.990 61.990 62.147 -0.157 RESID 195 (P): CB 32.148 32.148 32.574 -0.426 RESID 196 (S): N 114.004 114.004 118.150 -4.146 RESID 196 (S): HA 3.441 3.441 4.126 -0.685 RESID 196 (S): C 176.302 176.302 175.554 0.748 RESID 196 (S): CA 60.396 60.396 60.438 -0.042 RESID 196 (S): CB 62.734 62.734 62.937 -0.203 RESID 196 (S): H 8.192 8.192 8.176 0.016 RESID 197 (G): N 116.467 116.467 114.638 1.829 RESID 197 (G): C 174.257 174.257 173.936 0.321 RESID 197 (G): CA 45.198 45.198 44.977 0.221 RESID 197 (G): H 8.741 8.741 9.107 -0.366 RESID 198 (G): N 109.849 109.849 107.888 1.961 RESID 198 (G): C 172.252 172.252 172.729 -0.477 RESID 198 (G): CA 44.867 44.867 43.576 1.291 RESID 198 (G): H 8.863 8.863 8.087 0.776 RESID 199 (L): N 121.635 121.635 121.276 0.359 RESID 199 (L): HA 4.696 4.696 4.869 -0.173 RESID 199 (L): C 177.634 177.634 177.485 0.149 RESID 199 (L): CA 55.030 55.030 54.581 0.449 RESID 199 (L): CB 42.253 42.253 43.274 -1.021 RESID 199 (L): H 8.058 8.058 8.372 -0.314 RESID 200 (L): N 121.810 121.810 118.291 3.519 RESID 200 (L): HA 4.930 4.930 4.858 0.072 RESID 200 (L): C 175.286 175.286 175.107 0.179 RESID 200 (L): CA 54.772 54.772 53.708 1.064 RESID 200 (L): CB 44.270 44.270 44.435 -0.165 RESID 200 (L): H 7.405 7.405 7.652 -0.247 RESID 201 (Y): N 119.080 119.080 118.470 0.610 RESID 201 (Y): HA 4.757 4.757 4.865 -0.108 RESID 201 (Y): C 175.450 175.450 175.081 0.369 RESID 201 (Y): CA 57.667 57.667 57.039 0.628 RESID 201 (Y): CB 42.420 42.420 41.266 1.154 RESID 201 (Y): H 9.097 9.097 8.523 0.574 RESID 202 (V): N 126.404 126.404 122.215 4.189 RESID 202 (V): HA 5.288 5.288 4.854 0.434 RESID 202 (V): C 172.002 172.002 174.395 -2.393 RESID 202 (V): CA 58.901 58.901 59.921 -1.020 RESID 202 (V): CB 36.842 36.842 34.090 2.752 RESID 202 (V): H 9.190 9.190 9.120 0.070 RESID 203 (R): N 126.705 126.705 129.747 -3.042 RESID 203 (R): HA 5.182 5.182 5.475 -0.293 RESID 203 (R): C 175.399 175.399 174.931 0.468 RESID 203 (R): CA 53.671 53.671 54.264 -0.592 RESID 203 (R): CB 34.863 34.863 32.852 2.011 RESID 203 (R): H 8.172 8.172 8.809 -0.636 RESID 204 (L): N 124.736 124.736 126.365 -1.629 RESID 204 (L): HA 4.597 4.597 4.594 0.003 RESID 204 (L): C 175.703 175.703 176.758 -1.055 RESID 204 (L): CA 54.272 54.272 54.029 0.243 RESID 204 (L): CB 40.785 40.785 43.266 -2.481 RESID 204 (L): H 8.779 8.779 8.065 0.714 RESID 205 (V): N 126.242 126.242 124.745 1.497 RESID 205 (V): HA 4.100 4.100 3.990 0.110 RESID 205 (V): C 175.724 175.724 175.009 0.715 RESID 205 (V): CA 63.105 63.105 63.113 -0.008 RESID 205 (V): CB 32.380 32.380 32.133 0.248 RESID 205 (V): H 8.847 8.847 8.117 0.730 RESID 206 (T): N 117.425 117.425 121.884 -4.459 RESID 206 (T): HA 4.357 4.357 4.417 -0.060 RESID 206 (T): C 174.554 174.554 174.117 0.437 RESID 206 (T): CA 61.378 61.378 61.780 -0.402 RESID 206 (T): CB 69.877 69.877 69.140 0.737 RESID 206 (T): H 8.152 8.152 7.971 0.181 RESID 207 (E): N 123.543 123.543 120.740 2.803 RESID 207 (E): HA 4.426 4.426 4.575 -0.149 RESID 207 (E): CA 54.564 54.564 53.459 1.105 RESID 207 (E): CB 29.469 29.469 30.413 -0.944 RESID 207 (E): H 8.205 8.205 7.848 0.357 RESID 210 (G): C 173.289 173.289 173.410 -0.121 RESID 210 (G): CA 45.022 45.022 45.092 -0.070 RESID 211 (A): N 125.193 125.193 122.124 3.069 RESID 211 (A): HA 4.591 4.591 4.955 -0.364 RESID 211 (A): CA 50.442 50.442 52.967 -2.525 RESID 211 (A): CB 18.119 18.119 18.759 -0.640 RESID 211 (A): H 8.108 8.108 8.418 -0.310 RESID 219 (P): HA 4.438 4.438 4.600 -0.162 RESID 219 (P): C 176.795 176.795 176.113 0.682 RESID 219 (P): CA 62.941 62.941 62.743 0.198 RESID 219 (P): CB 31.968 31.968 32.680 -0.712 RESID 220 (V): N 120.453 120.453 120.286 0.167 RESID 220 (V): HA 4.106 4.106 4.224 -0.118 RESID 220 (V): C 175.889 175.889 175.602 0.287 RESID 220 (V): CA 62.035 62.035 61.294 0.741 RESID 220 (V): CB 32.842 32.842 33.069 -0.227 RESID 220 (V): H 8.188 8.188 8.126 0.062 RESID 221 (E): N 126.286 126.286 124.098 2.188 RESID 221 (E): HA 4.624 4.624 4.704 -0.080 RESID 221 (E): C 174.647 174.647 174.228 0.419 RESID 221 (E): CA 54.194 54.194 53.445 0.749 RESID 221 (E): CB 29.494 29.494 30.121 -0.627 RESID 221 (E): H 8.473 8.473 8.418 0.055 RESID 222 (P): HA 4.399 4.399 4.431 -0.032 RESID 222 (P): C 177.800 177.800 176.871 0.929 RESID 222 (P): CA 63.817 63.817 62.846 0.971 RESID 222 (P): CB 31.940 31.940 31.852 0.088 RESID 223 (G): N 109.659 109.659 111.235 -1.576 RESID 223 (G): C 174.876 174.876 175.012 -0.136 RESID 223 (G): CA 45.329 45.329 44.854 0.475 RESID 223 (G): H 8.537 8.537 8.267 0.270 RESID 224 (G): N 108.910 108.910 110.031 -1.121 RESID 224 (G): C 173.972 173.972 173.870 0.102 RESID 224 (G): CA 45.186 45.186 45.826 -0.640 RESID 224 (G): H 8.257 8.257 8.509 -0.252 RESID 225 (L): N 121.779 121.779 121.431 0.348 RESID 225 (L): HA 4.362 4.362 4.632 -0.270 RESID 225 (L): C 176.883 176.883 175.359 1.524 RESID 225 (L): CA 54.765 54.765 55.503 -0.738 RESID 225 (L): CB 42.492 42.492 43.518 -1.026 RESID 225 (L): H 8.109 8.109 8.127 -0.018 N HA C CA CB H RESID 104 (P): ----- -0.231 0.383 1.554 0.294 ----- RESID 105 (E): 0.107 -0.018 0.813 0.656 0.800 -0.089 RESID 106 (E): -1.377 -0.307 -0.379 2.503 2.129 0.813 RESID 107 (L): -0.286 0.177 -1.579 -0.856 0.436 0.061 RESID 108 (E): -4.694 -0.727 -1.225 -0.251 -0.904 -0.066 RESID 109 (L): -3.688 0.500 0.640 -1.373 0.398 -0.720 RESID 110 (A): -2.302 -0.135 -0.370 0.183 0.315 -0.163 RESID 111 (L): -3.452 -0.078 -0.292 0.254 2.994 -0.651 RESID 112 (Q): -1.746 0.094 0.048 0.367 1.538 -0.155 RESID 113 (D): 0.562 0.005 0.050 0.544 -0.049 0.441 RESID 114 (G): -1.856 ----- 0.159 0.448 ----- 0.085 RESID 115 (Q): -0.511 0.181 0.766 -0.334 -0.424 0.337 RESID 116 (R): -2.944 0.445 0.316 -0.117 0.882 0.109 RESID 117 (C): -2.046 0.270 -1.481 -0.035 -0.975 0.130 RESID 118 (V): 0.641 0.012 0.223 0.435 -0.772 -0.365 RESID 119 (R): 0.641 0.249 0.126 0.084 -0.092 -0.002 RESID 120 (A): -1.787 -0.005 2.372 -0.013 -0.952 -0.198 RESID 121 (R): 0.470 -0.425 -1.239 -0.409 -0.337 0.932 RESID 122 (L): -1.675 -0.184 -2.021 0.231 -0.489 -0.630 RESID 123 (S): -4.418 -0.117 0.433 0.953 -0.275 -0.213 RESID 124 (L): -3.308 0.240 -0.109 -0.913 1.328 1.302 RESID 125 (T): -5.273 -0.216 -0.360 0.908 -0.475 -1.063 RESID 126 (E): -1.720 -0.598 0.123 1.538 -0.234 -0.259 RESID 127 (G): 3.699 ----- 0.828 -0.226 ----- -0.320 RESID 128 (L): 2.392 -0.460 -0.038 1.158 -1.017 -0.060 RESID 129 (S): -1.179 0.117 -0.805 -0.434 1.141 -0.167 RESID 130 (W): -1.447 0.287 -3.244 1.450 1.859 0.876 RESID 131 (G): 0.808 ----- -2.660 -0.116 ----- -0.330 RESID 132 (P): ----- -1.202 -0.065 -0.457 4.013 ----- RESID 133 (F): -5.490 0.396 -0.249 -0.952 -0.410 0.407 RESID 134 (Y): 3.358 0.103 -0.756 1.178 -0.234 0.324 RESID 135 (G): 0.039 ----- -0.591 -0.387 ----- -0.117 RESID 136 (S): -2.579 -0.340 -0.980 -0.570 -1.168 0.374 RESID 137 (I): -0.062 0.050 1.086 0.017 -1.086 -0.342 RESID 138 (Q): -1.770 0.158 0.606 -0.341 1.778 -0.056 RESID 139 (T): -2.447 0.376 0.171 0.048 0.038 0.259 RESID 140 (R): 1.181 0.041 0.556 -0.430 -0.237 -0.040 RESID 141 (A): 2.811 0.313 1.431 -0.068 1.534 0.294 RESID 142 (L): 1.298 0.087 1.235 -0.133 0.847 0.356 RESID 143 (S): -5.642 0.075 0.382 -0.329 1.054 0.478 RESID 144 (P): ----- 0.142 0.171 -0.879 -0.145 ----- RESID 145 (E): 3.123 -0.024 -1.497 0.436 -0.721 -0.184 RESID 146 (R): -0.535 -0.068 -0.137 -0.673 -2.121 -0.235 RESID 149 (P): ----- 0.044 -0.022 0.128 -0.371 ----- RESID 150 (G): 1.865 ----- -1.015 -0.983 ----- 0.086 RESID 151 (P): ----- -0.033 1.585 -0.039 2.171 ----- RESID 152 (A): -0.511 -0.159 0.926 0.486 -0.730 0.210 RESID 153 (V): 0.079 -0.306 0.461 -0.634 -0.965 0.023 RESID 154 (T): -5.120 -0.161 -0.693 -0.494 0.484 -0.212 RESID 155 (L): 1.061 -0.243 -2.008 -0.268 1.412 0.031 RESID 156 (M): 3.952 0.123 -0.354 0.478 0.668 -0.048 RESID 157 (V): -2.812 0.232 0.708 -0.505 1.647 -0.268 RESID 158 (D): -0.027 -0.115 -0.358 -0.051 0.315 0.261 RESID 159 (E): 1.457 -0.151 0.466 0.585 0.271 -0.044 RESID 160 (S): 0.127 -0.054 -0.111 -0.009 0.523 0.409 RESID 161 (C): 0.557 -0.196 0.567 -0.107 -1.220 0.053 RESID 162 (W): 3.597 -0.182 0.070 0.700 0.195 -0.795 RESID 163 (L): -0.436 -0.248 0.854 0.341 1.055 -0.111 RESID 164 (R): -1.079 -0.400 -0.621 1.086 -0.641 -0.128 RESID 165 (M): -1.744 -0.249 1.274 -0.354 -1.050 0.397 RESID 166 (L): -3.723 -0.170 -0.343 0.148 0.256 -0.237 RESID 167 (P): ----- 0.105 -0.180 0.143 -0.262 ----- RESID 168 (Q): -0.403 0.570 1.703 -1.527 0.128 -0.054 RESID 169 (V): -2.842 0.282 1.433 -0.744 0.122 -0.081 RESID 170 (L): -3.746 -0.038 1.166 1.675 2.118 -0.128 RESID 171 (T): -1.488 0.308 -0.621 -1.115 0.474 -0.150 RESID 172 (E): -2.269 -0.216 0.442 0.219 0.096 0.028 RESID 173 (E): -0.077 -0.170 0.724 1.787 0.072 -0.014 RESID 174 (A): -1.388 -0.034 0.434 0.561 -0.067 0.053 RESID 175 (A): 1.257 -0.303 -0.048 0.697 1.728 0.016 RESID 176 (N): -6.526 -0.092 2.402 -2.088 -1.335 0.404 RESID 177 (S): -4.949 0.449 1.279 0.190 0.801 0.609 RESID 178 (E): -3.462 0.673 -0.526 -0.251 1.328 0.844 RESID 179 (I): -1.022 0.368 -1.954 0.972 3.050 -0.677 RESID 180 (Y): -2.241 0.041 -1.318 -0.730 -0.401 -0.413 RESID 181 (R): -1.497 -0.280 1.263 0.279 1.672 0.372 RESID 182 (K): 3.429 -0.165 0.161 0.712 -0.064 0.581 RESID 183 (D): 2.386 -0.178 0.015 0.689 -1.014 0.607 RESID 184 (D): 3.575 0.120 -0.350 0.132 -0.059 0.286 RESID 185 (A): 2.846 -0.097 -1.056 0.206 1.264 0.224 RESID 186 (L): -3.270 0.225 -0.362 -0.451 2.050 0.075 RESID 187 (W): -4.078 -0.223 -1.275 -0.601 -0.464 -0.489 RESID 188 (C): -2.920 0.895 -1.375 -2.649 0.978 -0.256 RESID 189 (R): 2.565 0.673 -0.131 -1.019 3.357 0.651 RESID 190 (V): 0.728 -0.111 1.828 0.655 0.559 -0.074 RESID 191 (T): 0.297 -0.151 -0.693 -0.038 -0.924 0.081 RESID 192 (K): 0.078 0.041 -2.342 -0.141 0.133 -0.158 RESID 193 (V): -6.685 -0.312 0.533 0.666 -0.505 -0.445 RESID 194 (V): 0.357 -0.128 -0.500 0.463 -0.598 -0.781 RESID 195 (P): ----- -0.131 -0.967 -0.157 -0.426 ----- RESID 196 (S): -4.146 -0.685 0.748 -0.042 -0.203 0.016 RESID 197 (G): 1.829 ----- 0.321 0.221 ----- -0.366 RESID 198 (G): 1.961 ----- -0.477 1.291 ----- 0.776 RESID 199 (L): 0.359 -0.173 0.149 0.449 -1.021 -0.314 RESID 200 (L): 3.519 0.072 0.179 1.064 -0.165 -0.247 RESID 201 (Y): 0.610 -0.108 0.369 0.628 1.154 0.574 RESID 202 (V): 4.189 0.434 -2.393 -1.020 2.752 0.070 RESID 203 (R): -3.042 -0.293 0.468 -0.592 2.011 -0.636 RESID 204 (L): -1.629 0.003 -1.055 0.243 -2.481 0.714 RESID 205 (V): 1.497 0.110 0.715 -0.008 0.248 0.730 RESID 206 (T): -4.459 -0.060 0.437 -0.402 0.737 0.181 RESID 207 (E): 2.803 -0.149 ----- 1.105 -0.944 0.357 RESID 210 (G): ----- ----- -0.121 -0.070 ----- ----- RESID 211 (A): 3.069 -0.364 ----- -2.525 -0.640 -0.310 RESID 219 (P): ----- -0.162 0.682 0.198 -0.712 ----- RESID 220 (V): 0.167 -0.118 0.287 0.741 -0.227 0.062 RESID 221 (E): 2.188 -0.080 0.419 0.749 -0.627 0.055 RESID 222 (P): ----- -0.032 0.929 0.971 0.088 ----- RESID 223 (G): -1.576 ----- -0.136 0.475 ----- 0.270 RESID 224 (G): -1.121 ----- 0.102 -0.640 ----- -0.252 RESID 225 (L): 0.348 -0.270 1.524 -0.738 -1.026 -0.018 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 102 Average Difference: 0.677 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 120 Average Difference: 0.021 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 110 Average Difference: 0.023 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 112 Average Difference: -0.069 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 102 Average Difference: -0.258 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 102 Average Difference: -0.037 +/- 0.414 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 122.975 -1.286 RESID 101 (W): HA 4.939 4.939 4.826 0.113 RESID 101 (W): C 175.716 175.716 173.954 1.762 RESID 101 (W): CA 56.771 56.771 56.860 -0.089 RESID 101 (W): CB 29.973 29.973 31.102 -1.129 RESID 101 (W): H 8.581 8.581 8.065 0.516 RESID 104 (P): HA 4.226 4.226 4.610 -0.384 RESID 104 (P): C 177.413 177.413 176.570 0.843 RESID 104 (P): CA 62.522 62.522 61.753 0.769 RESID 104 (P): CB 32.719 32.719 32.231 0.488 RESID 105 (E): N 119.946 119.946 119.723 0.223 RESID 105 (E): HA 4.149 4.149 4.119 0.030 RESID 105 (E): C 177.649 177.649 176.902 0.747 RESID 105 (E): CA 58.786 58.786 58.316 0.470 RESID 105 (E): CB 29.973 29.973 29.805 0.168 RESID 105 (E): H 8.673 8.673 8.724 -0.051 RESID 106 (E): N 116.207 116.207 116.948 -0.741 RESID 106 (E): HA 4.052 4.052 4.260 -0.208 RESID 106 (E): C 174.918 174.918 175.824 -0.906 RESID 106 (E): CA 59.459 59.459 57.566 1.893 RESID 106 (E): CB 32.021 32.021 29.408 2.613 RESID 106 (E): H 9.385 9.385 8.506 0.879 RESID 107 (L): N 117.569 117.569 117.802 -0.233 RESID 107 (L): HA 5.163 5.163 4.934 0.229 RESID 107 (L): C 174.044 174.044 175.308 -1.264 RESID 107 (L): CA 52.618 52.618 53.361 -0.743 RESID 107 (L): CB 46.059 46.059 45.325 0.734 RESID 107 (L): H 7.713 7.713 7.178 0.535 RESID 108 (E): N 115.925 115.925 120.976 -5.051 RESID 108 (E): HA 4.045 4.045 4.693 -0.648 RESID 108 (E): C 173.046 173.046 174.103 -1.057 RESID 108 (E): CA 53.654 53.654 54.102 -0.448 RESID 108 (E): CB 32.770 32.770 33.800 -1.030 RESID 108 (E): H 8.756 8.756 8.881 -0.125 RESID 109 (L): N 123.332 123.332 127.353 -4.021 RESID 109 (L): HA 4.394 4.394 4.319 0.075 RESID 109 (L): C 175.840 175.840 175.258 0.582 RESID 109 (L): CA 52.430 52.430 53.440 -1.010 RESID 109 (L): CB 41.969 41.969 40.400 1.569 RESID 109 (L): H 7.578 7.578 8.215 -0.637 RESID 110 (A): N 128.901 128.901 130.627 -1.726 RESID 110 (A): HA 4.503 4.503 4.600 -0.097 RESID 110 (A): C 175.118 175.118 175.113 0.005 RESID 110 (A): CA 50.489 50.489 50.330 0.159 RESID 110 (A): CB 21.980 21.980 22.120 -0.140 RESID 110 (A): H 8.682 8.682 8.696 -0.014 RESID 111 (L): N 121.899 121.899 123.000 -1.101 RESID 111 (L): HA 4.912 4.912 5.449 -0.537 RESID 111 (L): C 176.659 176.659 176.901 -0.242 RESID 111 (L): CA 53.987 53.987 53.562 0.425 RESID 111 (L): CB 44.021 44.021 42.968 1.053 RESID 111 (L): H 8.152 8.152 8.539 -0.387 RESID 112 (Q): N 124.125 124.125 124.108 0.017 RESID 112 (Q): HA 4.516 4.516 4.500 0.016 RESID 112 (Q): C 175.433 175.433 176.046 -0.613 RESID 112 (Q): CA 55.219 55.219 54.172 1.047 RESID 112 (Q): CB 31.022 31.022 29.786 1.236 RESID 112 (Q): H 8.824 8.824 8.348 0.476 RESID 113 (D): N 128.737 128.737 126.461 2.276 RESID 113 (D): HA 4.300 4.300 4.303 -0.003 RESID 113 (D): C 176.072 176.072 176.377 -0.305 RESID 113 (D): CA 55.627 55.627 54.485 1.142 RESID 113 (D): CB 39.773 39.773 40.439 -0.666 RESID 113 (D): H 9.515 9.515 8.997 0.518 RESID 114 (G): N 103.271 103.271 103.528 -0.257 RESID 114 (G): C 173.692 173.692 173.262 0.430 RESID 114 (G): CA 45.514 45.514 44.885 0.629 RESID 114 (G): H 8.530 8.530 8.093 0.437 RESID 115 (Q): N 119.635 119.635 120.424 -0.789 RESID 115 (Q): HA 4.649 4.649 4.510 0.139 RESID 115 (Q): C 175.094 175.094 174.423 0.671 RESID 115 (Q): CA 53.785 53.785 54.386 -0.601 RESID 115 (Q): CB 31.045 31.045 30.776 0.270 RESID 115 (Q): H 7.842 7.842 7.747 0.095 RESID 116 (R): N 124.694 124.694 125.913 -1.219 RESID 116 (R): HA 4.718 4.718 4.632 0.086 RESID 116 (R): C 175.702 175.702 175.591 0.111 RESID 116 (R): CA 56.621 56.621 55.753 0.868 RESID 116 (R): CB 30.348 30.348 29.703 0.645 RESID 116 (R): H 8.727 8.727 8.636 0.091 RESID 117 (C): N 121.704 121.704 122.346 -0.642 RESID 117 (C): HA 4.950 4.950 4.677 0.273 RESID 117 (C): C 171.624 171.624 172.354 -0.730 RESID 117 (C): CA 56.249 56.249 55.929 0.320 RESID 117 (C): CB 30.804 30.804 31.591 -0.787 RESID 117 (C): H 8.893 8.893 9.004 -0.111 RESID 118 (V): N 120.210 120.210 123.458 -3.248 RESID 118 (V): HA 4.562 4.562 4.140 0.422 RESID 118 (V): C 174.374 174.374 174.522 -0.148 RESID 118 (V): CA 61.711 61.711 62.619 -0.908 RESID 118 (V): CB 33.294 33.294 30.883 2.411 RESID 118 (V): H 8.236 8.236 8.759 -0.523 RESID 119 (R): N 127.170 127.170 128.524 -1.354 RESID 119 (R): HA 5.185 5.185 5.111 0.074 RESID 119 (R): C 174.449 174.449 174.719 -0.270 RESID 119 (R): CA 53.298 53.298 53.324 -0.026 RESID 119 (R): CB 35.028 35.028 34.052 0.976 RESID 119 (R): H 9.065 9.065 9.221 -0.156 RESID 120 (A): N 125.495 125.495 128.941 -3.446 RESID 120 (A): HA 4.552 4.552 4.459 0.093 RESID 120 (A): C 178.901 178.901 176.910 1.991 RESID 120 (A): CA 52.523 52.523 52.605 -0.082 RESID 120 (A): CB 18.751 18.751 19.531 -0.780 RESID 120 (A): H 8.799 8.799 8.919 -0.120 RESID 121 (R): N 125.858 125.858 126.089 -0.231 RESID 121 (R): HA 4.170 4.170 4.207 -0.037 RESID 121 (R): C 175.255 175.255 176.214 -0.959 RESID 121 (R): CA 57.952 57.952 58.604 -0.652 RESID 121 (R): CB 31.133 31.133 31.397 -0.264 RESID 121 (R): H 9.321 9.321 8.356 0.965 RESID 122 (L): N 118.332 118.332 115.066 3.266 RESID 122 (L): HA 4.582 4.582 4.875 -0.293 RESID 122 (L): C 174.106 174.106 175.626 -1.520 RESID 122 (L): CA 53.163 53.163 52.953 0.210 RESID 122 (L): CB 43.568 43.568 43.091 0.477 RESID 122 (L): H 7.687 7.687 7.680 0.007 RESID 123 (S): N 112.317 112.317 115.425 -3.108 RESID 123 (S): HA 4.765 4.765 4.615 0.150 RESID 123 (S): C 174.796 174.796 174.438 0.358 RESID 123 (S): CA 58.708 58.708 59.232 -0.524 RESID 123 (S): CB 63.021 63.021 63.247 -0.226 RESID 123 (S): H 8.177 8.177 8.267 -0.090 RESID 124 (L): N 125.721 125.721 129.263 -3.542 RESID 124 (L): HA 4.740 4.740 4.546 0.194 RESID 124 (L): C 176.310 176.310 176.466 -0.156 RESID 124 (L): CA 53.137 53.137 54.432 -1.295 RESID 124 (L): CB 43.051 43.051 41.789 1.262 RESID 124 (L): H 9.345 9.345 8.916 0.429 RESID 125 (T): N 113.632 113.632 114.606 -0.974 RESID 125 (T): HA 4.234 4.234 4.406 -0.172 RESID 125 (T): C 173.231 173.231 174.261 -1.030 RESID 125 (T): CA 60.434 60.434 60.415 0.019 RESID 125 (T): CB 70.534 70.534 69.967 0.567 RESID 125 (T): H 7.415 7.415 8.293 -0.878 RESID 126 (E): N 121.126 121.126 121.902 -0.776 RESID 126 (E): HA 3.449 3.449 4.033 -0.584 RESID 126 (E): C 177.541 177.541 177.364 0.177 RESID 126 (E): CA 58.258 58.258 57.220 1.038 RESID 126 (E): CB 29.257 29.257 29.087 0.170 RESID 126 (E): H 8.252 8.252 8.549 -0.297 RESID 127 (G): N 114.185 114.185 111.013 3.172 RESID 127 (G): C 174.618 174.618 174.228 0.390 RESID 127 (G): CA 44.839 44.839 45.027 -0.188 RESID 127 (G): H 8.747 8.747 9.245 -0.498 RESID 128 (L): N 125.575 125.575 124.144 1.431 RESID 128 (L): HA 4.002 4.002 4.280 -0.278 RESID 128 (L): C 175.097 175.097 174.941 0.156 RESID 128 (L): CA 56.743 56.743 55.557 1.186 RESID 128 (L): CB 41.777 41.777 42.218 -0.441 RESID 128 (L): H 7.386 7.386 7.436 -0.050 RESID 129 (S): N 117.876 117.876 121.652 -3.776 RESID 129 (S): HA 5.632 5.632 5.307 0.325 RESID 129 (S): C 172.463 172.463 173.404 -0.941 RESID 129 (S): CA 56.679 56.679 57.353 -0.674 RESID 129 (S): CB 67.201 67.201 65.829 1.371 RESID 129 (S): H 7.844 7.844 7.978 -0.134 RESID 130 (W): N 121.053 121.053 123.744 -2.691 RESID 130 (W): HA 5.277 5.277 5.072 0.205 RESID 130 (W): C 173.949 173.949 177.249 -3.300 RESID 130 (W): CA 58.001 58.001 56.491 1.510 RESID 130 (W): CB 32.937 32.937 31.612 1.325 RESID 130 (W): H 9.715 9.715 9.350 0.365 RESID 131 (G): N 109.234 109.234 108.575 0.659 RESID 131 (G): C 169.780 169.780 172.190 -2.410 RESID 131 (G): CA 43.517 43.517 43.551 -0.034 RESID 131 (G): H 8.040 8.040 8.472 -0.432 RESID 132 (P): HA 2.708 2.708 4.094 -1.386 RESID 132 (P): C 175.245 175.245 175.253 -0.008 RESID 132 (P): CA 60.742 60.742 61.294 -0.552 RESID 132 (P): CB 35.037 35.037 31.718 3.319 RESID 133 (F): N 118.611 118.611 118.935 -0.324 RESID 133 (F): HA 4.556 4.556 4.293 0.263 RESID 133 (F): C 174.561 174.561 175.135 -0.574 RESID 133 (F): CA 55.647 55.647 56.233 -0.586 RESID 133 (F): CB 41.031 41.031 42.765 -1.734 RESID 133 (F): H 8.854 8.854 8.379 0.475 RESID 134 (Y): N 122.925 122.925 120.041 2.884 RESID 134 (Y): HA 4.753 4.753 4.706 0.047 RESID 134 (Y): C 175.261 175.261 175.717 -0.456 RESID 134 (Y): CA 58.290 58.290 58.100 0.190 RESID 134 (Y): CB 38.154 38.154 38.722 -0.568 RESID 134 (Y): H 8.735 8.735 8.740 -0.005 RESID 135 (G): N 111.845 111.845 110.149 1.696 RESID 135 (G): C 171.876 171.876 172.377 -0.501 RESID 135 (G): CA 44.964 44.964 45.247 -0.283 RESID 135 (G): H 7.892 7.892 8.168 -0.276 RESID 136 (S): N 111.553 111.553 114.941 -3.388 RESID 136 (S): HA 4.603 4.603 4.963 -0.360 RESID 136 (S): C 171.887 171.887 173.675 -1.788 RESID 136 (S): CA 57.276 57.276 57.259 0.017 RESID 136 (S): CB 65.882 65.882 66.842 -0.960 RESID 136 (S): H 8.719 8.719 8.317 0.402 RESID 137 (I): N 122.010 122.010 121.363 0.647 RESID 137 (I): HA 4.559 4.559 4.215 0.344 RESID 137 (I): C 175.751 175.751 175.443 0.308 RESID 137 (I): CA 60.788 60.788 60.522 0.266 RESID 137 (I): CB 39.372 39.372 39.441 -0.070 RESID 137 (I): H 8.609 8.609 8.462 0.147 RESID 138 (Q): N 127.192 127.192 126.378 0.814 RESID 138 (Q): HA 4.686 4.686 4.105 0.581 RESID 138 (Q): C 175.218 175.218 175.064 0.154 RESID 138 (Q): CA 54.394 54.394 56.207 -1.813 RESID 138 (Q): CB 31.463 31.463 27.496 3.967 RESID 138 (Q): H 8.897 8.897 8.496 0.401 RESID 139 (T): N 118.272 118.272 118.767 -0.495 RESID 139 (T): HA 4.822 4.822 4.373 0.449 RESID 139 (T): C 174.453 174.453 175.355 -0.902 RESID 139 (T): CA 61.273 61.273 61.483 -0.210 RESID 139 (T): CB 69.879 69.879 70.006 -0.127 RESID 139 (T): H 8.614 8.614 7.842 0.772 RESID 140 (R): N 125.609 125.609 120.375 5.234 RESID 140 (R): HA 4.368 4.368 3.975 0.393 RESID 140 (R): C 175.791 175.791 176.022 -0.231 RESID 140 (R): CA 56.130 56.130 56.742 -0.612 RESID 140 (R): CB 31.394 31.394 27.732 3.662 RESID 140 (R): H 8.427 8.427 8.652 -0.225 RESID 141 (A): N 126.259 126.259 121.586 4.673 RESID 141 (A): HA 4.321 4.321 4.349 -0.028 RESID 141 (A): C 177.438 177.438 175.951 1.487 RESID 141 (A): CA 52.549 52.549 51.426 1.123 RESID 141 (A): CB 19.065 19.065 18.103 0.962 RESID 141 (A): H 8.514 8.514 8.415 0.099 RESID 142 (L): N 121.708 121.708 121.738 -0.030 RESID 142 (L): HA 4.366 4.366 4.360 0.006 RESID 142 (L): C 177.090 177.090 175.733 1.357 RESID 142 (L): CA 54.990 54.990 54.145 0.845 RESID 142 (L): CB 42.582 42.582 42.079 0.503 RESID 142 (L): H 8.197 8.197 7.566 0.631 RESID 143 (S): N 118.236 118.236 124.007 -5.771 RESID 143 (S): HA 4.845 4.845 4.501 0.344 RESID 143 (S): C 173.493 173.493 173.631 -0.138 RESID 143 (S): CA 55.931 55.931 58.225 -2.294 RESID 143 (S): CB 64.046 64.046 63.025 1.021 RESID 143 (S): H 8.418 8.418 8.058 0.360 RESID 144 (P): HA 4.425 4.425 4.595 -0.170 RESID 144 (P): C 177.228 177.228 176.063 1.165 RESID 144 (P): CA 64.026 64.026 62.208 1.818 RESID 144 (P): CB 32.005 32.005 32.400 -0.395 RESID 145 (E): N 118.249 118.249 120.100 -1.851 RESID 145 (E): HA 4.264 4.264 4.174 0.090 RESID 145 (E): C 176.258 176.258 176.960 -0.702 RESID 145 (E): CA 57.105 57.105 57.424 -0.319 RESID 145 (E): CB 29.558 29.558 30.039 -0.481 RESID 145 (E): H 8.479 8.479 8.599 -0.120 RESID 146 (R): N 119.556 119.556 119.515 0.041 RESID 146 (R): HA 4.357 4.357 4.444 -0.088 RESID 146 (R): C 175.537 175.537 175.144 0.393 RESID 146 (R): CA 55.963 55.963 55.430 0.533 RESID 146 (R): CB 29.289 29.289 31.240 -1.951 RESID 146 (R): H 7.814 7.814 8.103 -0.289 RESID 149 (P): HA 4.467 4.467 4.507 -0.040 RESID 149 (P): C 177.074 177.074 175.884 1.190 RESID 149 (P): CA 63.412 63.412 62.797 0.615 RESID 149 (P): CB 32.238 32.238 32.656 -0.418 RESID 150 (G): N 108.783 108.783 105.327 3.456 RESID 150 (G): C 171.221 171.221 172.908 -1.687 RESID 150 (G): CA 44.560 44.560 44.794 -0.234 RESID 150 (G): H 8.139 8.139 7.402 0.737 RESID 151 (P): HA 4.481 4.481 4.580 -0.099 RESID 151 (P): C 176.909 176.909 176.928 -0.019 RESID 151 (P): CA 62.663 62.663 63.652 -0.989 RESID 151 (P): CB 32.428 32.428 32.171 0.257 RESID 152 (A): N 124.176 124.176 119.648 4.528 RESID 152 (A): HA 4.250 4.250 4.401 -0.151 RESID 152 (A): C 177.242 177.242 176.948 0.294 RESID 152 (A): CA 53.534 53.534 52.134 1.400 RESID 152 (A): CB 19.332 19.332 19.666 -0.334 RESID 152 (A): H 8.638 8.638 7.971 0.667 RESID 153 (V): N 116.171 116.171 120.255 -4.084 RESID 153 (V): HA 4.906 4.906 4.362 0.544 RESID 153 (V): C 175.243 175.243 174.035 1.208 RESID 153 (V): CA 60.323 60.323 61.372 -1.049 RESID 153 (V): CB 34.073 34.073 32.148 1.925 RESID 153 (V): H 7.655 7.655 7.403 0.252 RESID 154 (T): N 117.976 117.976 122.100 -4.124 RESID 154 (T): HA 4.547 4.547 4.534 0.013 RESID 154 (T): C 172.201 172.201 173.061 -0.860 RESID 154 (T): CA 60.572 60.572 60.623 -0.051 RESID 154 (T): CB 71.880 71.880 72.177 -0.297 RESID 154 (T): H 8.834 8.834 8.088 0.746 RESID 155 (L): N 125.573 125.573 121.515 4.058 RESID 155 (L): HA 4.435 4.435 4.382 0.053 RESID 155 (L): C 174.919 174.919 176.605 -1.686 RESID 155 (L): CA 54.200 54.200 54.636 -0.436 RESID 155 (L): CB 43.344 43.344 40.815 2.529 RESID 155 (L): H 8.725 8.725 8.537 0.188 RESID 156 (M): N 129.631 129.631 126.439 3.192 RESID 156 (M): HA 4.831 4.831 4.636 0.195 RESID 156 (M): C 174.332 174.332 174.873 -0.541 RESID 156 (M): CA 54.277 54.277 54.947 -0.670 RESID 156 (M): CB 30.842 30.842 31.990 -1.148 RESID 156 (M): H 9.046 9.046 8.575 0.471 RESID 157 (V): N 114.943 114.943 121.067 -6.124 RESID 157 (V): HA 4.781 4.781 4.600 0.181 RESID 157 (V): C 175.150 175.150 174.871 0.279 RESID 157 (V): CA 58.419 58.419 58.678 -0.259 RESID 157 (V): CB 36.266 36.266 33.808 2.458 RESID 157 (V): H 7.392 7.392 7.757 -0.365 RESID 158 (D): N 121.797 121.797 119.347 2.450 RESID 158 (D): HA 4.490 4.490 4.574 -0.084 RESID 158 (D): C 177.393 177.393 177.782 -0.389 RESID 158 (D): CA 55.171 55.171 54.377 0.794 RESID 158 (D): CB 42.484 42.484 43.094 -0.610 RESID 158 (D): H 8.917 8.917 8.120 0.797 RESID 159 (E): N 122.457 122.457 124.591 -2.134 RESID 159 (E): HA 3.867 3.867 4.113 -0.246 RESID 159 (E): C 177.007 177.007 176.964 0.043 RESID 159 (E): CA 59.472 59.472 58.332 1.140 RESID 159 (E): CB 29.512 29.512 28.985 0.527 RESID 159 (E): H 8.778 8.778 8.896 -0.118 RESID 160 (S): N 111.958 111.958 114.580 -2.622 RESID 160 (S): HA 4.369 4.369 4.533 -0.164 RESID 160 (S): C 174.257 174.257 173.811 0.446 RESID 160 (S): CA 58.486 58.486 59.082 -0.596 RESID 160 (S): CB 63.796 63.796 63.453 0.343 RESID 160 (S): H 8.346 8.346 8.556 -0.210 RESID 161 (C): N 124.230 124.230 123.764 0.466 RESID 161 (C): HA 4.325 4.325 4.321 0.004 RESID 161 (C): C 177.266 177.266 176.492 0.774 RESID 161 (C): CA 59.255 59.255 59.830 -0.575 RESID 161 (C): CB 27.776 27.776 26.583 1.193 RESID 161 (C): H 7.860 7.860 7.812 0.048 RESID 162 (W): N 132.216 132.216 126.319 5.897 RESID 162 (W): HA 4.261 4.261 4.273 -0.012 RESID 162 (W): C 176.655 176.655 176.932 -0.277 RESID 162 (W): CA 59.570 59.570 59.084 0.486 RESID 162 (W): CB 27.763 27.763 26.887 0.877 RESID 162 (W): H 8.297 8.297 8.120 0.177 RESID 163 (L): N 118.647 118.647 120.634 -1.987 RESID 163 (L): HA 3.156 3.156 3.198 -0.042 RESID 163 (L): C 179.052 179.052 178.882 0.170 RESID 163 (L): CA 56.800 56.800 56.856 -0.056 RESID 163 (L): CB 41.697 41.697 39.978 1.719 RESID 163 (L): H 6.557 6.557 7.065 -0.508 RESID 164 (R): N 114.192 114.192 115.546 -1.354 RESID 164 (R): HA 3.842 3.842 4.173 -0.331 RESID 164 (R): C 176.507 176.507 177.093 -0.586 RESID 164 (R): CA 58.043 58.043 57.399 0.644 RESID 164 (R): CB 30.289 30.289 29.964 0.325 RESID 164 (R): H 7.380 7.380 7.427 -0.047 RESID 165 (M): N 115.197 115.197 117.454 -2.257 RESID 165 (M): HA 4.394 4.394 4.508 -0.114 RESID 165 (M): C 176.330 176.330 175.941 0.389 RESID 165 (M): CA 55.206 55.206 55.006 0.200 RESID 165 (M): CB 33.038 33.038 33.166 -0.128 RESID 165 (M): H 7.893 7.893 7.768 0.125 RESID 166 (L): N 118.629 118.629 120.822 -2.193 RESID 166 (L): HA 4.432 4.432 4.497 -0.065 RESID 166 (L): C 174.419 174.419 174.747 -0.328 RESID 166 (L): CA 52.573 52.573 53.183 -0.610 RESID 166 (L): CB 42.127 42.127 41.314 0.813 RESID 166 (L): H 6.970 6.970 7.175 -0.205 RESID 167 (P): HA 4.540 4.540 4.555 -0.015 RESID 167 (P): C 175.900 175.900 176.177 -0.277 RESID 167 (P): CA 63.100 63.100 62.669 0.431 RESID 167 (P): CB 31.647 31.647 32.411 -0.764 RESID 168 (Q): N 122.538 122.538 122.191 0.347 RESID 168 (Q): HA 5.512 5.512 4.921 0.591 RESID 168 (Q): C 177.666 177.666 176.074 1.592 RESID 168 (Q): CA 54.104 54.104 55.640 -1.536 RESID 168 (Q): CB 29.767 29.767 29.769 -0.002 RESID 168 (Q): H 8.520 8.520 8.533 -0.013 RESID 169 (V): N 116.078 116.078 119.421 -3.343 RESID 169 (V): HA 4.859 4.859 4.539 0.320 RESID 169 (V): C 176.343 176.343 175.761 0.582 RESID 169 (V): CA 58.940 58.940 60.218 -1.278 RESID 169 (V): CB 34.611 34.611 33.096 1.515 RESID 169 (V): H 9.070 9.070 8.741 0.329 RESID 170 (L): N 118.127 118.127 122.780 -4.653 RESID 170 (L): HA 4.592 4.592 4.478 0.114 RESID 170 (L): C 178.106 178.106 176.486 1.620 RESID 170 (L): CA 55.888 55.888 55.973 -0.085 RESID 170 (L): CB 43.934 43.934 41.382 2.552 RESID 170 (L): H 8.616 8.616 8.556 0.060 RESID 171 (T): N 106.822 106.822 111.190 -4.368 RESID 171 (T): HA 4.795 4.795 4.472 0.323 RESID 171 (T): C 174.293 174.293 175.123 -0.830 RESID 171 (T): CA 58.935 58.935 60.021 -1.086 RESID 171 (T): CB 71.215 71.215 70.473 0.742 RESID 171 (T): H 7.224 7.224 7.438 -0.214 RESID 172 (E): N 121.961 121.961 123.828 -1.867 RESID 172 (E): HA 3.836 3.836 4.140 -0.304 RESID 172 (E): C 178.898 178.898 177.463 1.435 RESID 172 (E): CA 59.547 59.547 58.483 1.064 RESID 172 (E): CB 29.759 29.759 29.078 0.681 RESID 172 (E): H 9.059 9.059 8.958 0.101 RESID 173 (E): N 117.271 117.271 119.637 -2.366 RESID 173 (E): HA 3.977 3.977 4.116 -0.139 RESID 173 (E): C 177.243 177.243 179.020 -1.777 RESID 173 (E): CA 59.538 59.538 59.030 0.508 RESID 173 (E): CB 29.077 29.077 28.979 0.098 RESID 173 (E): H 8.683 8.683 8.590 0.093 RESID 174 (A): N 118.548 118.548 119.826 -1.278 RESID 174 (A): HA 4.151 4.151 4.194 -0.043 RESID 174 (A): C 177.191 177.191 177.817 -0.626 RESID 174 (A): CA 52.406 52.406 53.085 -0.679 RESID 174 (A): CB 19.554 19.554 18.265 1.288 RESID 174 (A): H 7.246 7.246 8.045 -0.799 RESID 175 (A): N 121.587 121.587 119.927 1.660 RESID 175 (A): HA 4.277 4.277 4.373 -0.096 RESID 175 (A): C 176.928 176.928 177.039 -0.111 RESID 175 (A): CA 51.969 51.969 52.108 -0.139 RESID 175 (A): CB 21.709 21.709 19.526 2.183 RESID 175 (A): H 7.251 7.251 7.322 -0.071 RESID 176 (N): N 115.090 115.090 118.711 -3.621 RESID 176 (N): HA 4.831 4.831 5.043 -0.212 RESID 176 (N): C 176.966 176.966 174.903 2.063 RESID 176 (N): CA 51.821 51.821 53.572 -1.752 RESID 176 (N): CB 38.915 38.915 41.315 -2.400 RESID 176 (N): H 8.906 8.906 8.863 0.043 RESID 177 (S): N 108.922 108.922 114.376 -5.454 RESID 177 (S): HA 5.768 5.768 5.377 0.391 RESID 177 (S): C 174.000 174.000 172.498 1.502 RESID 177 (S): CA 57.727 57.727 57.797 -0.070 RESID 177 (S): CB 66.424 66.424 66.719 -0.295 RESID 177 (S): H 8.233 8.233 7.594 0.639 RESID 178 (E): N 119.202 119.202 121.599 -2.397 RESID 178 (E): HA 5.781 5.781 5.536 0.245 RESID 178 (E): C 174.864 174.864 175.479 -0.615 RESID 178 (E): CA 54.313 54.313 54.274 0.039 RESID 178 (E): CB 33.502 33.502 33.135 0.367 RESID 178 (E): H 9.621 9.621 9.268 0.353 RESID 179 (I): N 122.055 122.055 121.176 0.879 RESID 179 (I): HA 5.569 5.569 5.350 0.219 RESID 179 (I): C 173.122 173.122 175.429 -2.307 RESID 179 (I): CA 59.640 59.640 58.532 1.108 RESID 179 (I): CB 40.847 40.847 38.179 2.667 RESID 179 (I): H 8.330 8.330 9.119 -0.789 RESID 180 (Y): N 122.320 122.320 124.206 -1.886 RESID 180 (Y): HA 5.146 5.146 5.127 0.019 RESID 180 (Y): C 171.960 171.960 173.588 -1.628 RESID 180 (Y): CA 54.643 54.643 55.048 -0.405 RESID 180 (Y): CB 41.379 41.379 41.159 0.220 RESID 180 (Y): H 8.485 8.485 9.061 -0.576 RESID 181 (R): N 121.212 121.212 119.398 1.814 RESID 181 (R): HA 5.237 5.237 5.317 -0.080 RESID 181 (R): C 176.254 176.254 175.851 0.403 RESID 181 (R): CA 54.638 54.638 54.236 0.402 RESID 181 (R): CB 32.537 32.537 32.943 -0.406 RESID 181 (R): H 8.982 8.982 8.914 0.068 RESID 182 (K): N 127.593 127.593 124.331 3.262 RESID 182 (K): HA 4.527 4.527 4.598 -0.071 RESID 182 (K): C 175.574 175.574 175.379 0.195 RESID 182 (K): CA 56.775 56.775 56.479 0.296 RESID 182 (K): CB 35.250 35.250 34.964 0.286 RESID 182 (K): H 9.295 9.295 9.222 0.073 RESID 183 (D): N 127.652 127.652 125.552 2.100 RESID 183 (D): HA 4.284 4.284 4.430 -0.146 RESID 183 (D): C 175.070 175.070 175.282 -0.212 RESID 183 (D): CA 56.480 56.480 55.830 0.650 RESID 183 (D): CB 39.068 39.068 39.712 -0.644 RESID 183 (D): H 9.479 9.479 9.085 0.394 RESID 184 (D): N 115.373 115.373 113.829 1.544 RESID 184 (D): HA 4.449 4.449 4.327 0.122 RESID 184 (D): C 174.163 174.163 174.028 0.135 RESID 184 (D): CA 55.076 55.076 54.718 0.358 RESID 184 (D): CB 40.167 40.167 40.585 -0.418 RESID 184 (D): H 8.835 8.835 8.451 0.384 RESID 185 (A): N 121.204 121.204 118.431 2.773 RESID 185 (A): HA 4.736 4.736 4.860 -0.124 RESID 185 (A): C 174.769 174.769 175.956 -1.187 RESID 185 (A): CA 50.953 50.953 50.609 0.344 RESID 185 (A): CB 23.287 23.287 21.586 1.701 RESID 185 (A): H 7.907 7.907 7.641 0.266 RESID 186 (L): N 116.380 116.380 120.948 -4.568 RESID 186 (L): HA 5.202 5.202 5.052 0.150 RESID 186 (L): C 175.730 175.730 176.353 -0.623 RESID 186 (L): CA 53.001 53.001 53.811 -0.810 RESID 186 (L): CB 44.217 44.217 43.384 0.833 RESID 186 (L): H 8.700 8.700 8.489 0.211 RESID 187 (W): N 119.386 119.386 121.977 -2.591 RESID 187 (W): HA 4.899 4.899 5.261 -0.362 RESID 187 (W): C 173.711 173.711 175.081 -1.370 RESID 187 (W): CA 55.619 55.619 56.237 -0.618 RESID 187 (W): CB 32.305 32.305 32.467 -0.162 RESID 187 (W): H 8.502 8.502 9.051 -0.549 RESID 188 (C): N 120.281 120.281 123.411 -3.130 RESID 188 (C): HA 5.980 5.980 5.751 0.229 RESID 188 (C): C 173.044 173.044 174.197 -1.153 RESID 188 (C): CA 55.965 55.965 57.196 -1.231 RESID 188 (C): CB 30.255 30.255 29.931 0.324 RESID 188 (C): H 9.296 9.296 9.248 0.048 RESID 189 (R): N 127.412 127.412 128.433 -1.021 RESID 189 (R): HA 5.763 5.763 5.135 0.628 RESID 189 (R): C 174.909 174.909 175.176 -0.267 RESID 189 (R): CA 53.595 53.595 54.471 -0.876 RESID 189 (R): CB 35.422 35.422 34.278 1.145 RESID 189 (R): H 9.656 9.656 9.263 0.393 RESID 190 (V): N 126.214 126.214 125.415 0.799 RESID 190 (V): HA 4.385 4.385 4.536 -0.151 RESID 190 (V): C 178.228 178.228 177.163 1.065 RESID 190 (V): CA 63.620 63.620 62.414 1.206 RESID 190 (V): CB 32.536 32.536 31.334 1.202 RESID 190 (V): H 9.007 9.007 8.930 0.077 RESID 191 (T): N 120.028 120.028 120.572 -0.544 RESID 191 (T): HA 4.405 4.405 4.383 0.022 RESID 191 (T): C 174.280 174.280 175.280 -1.000 RESID 191 (T): CA 62.039 62.039 63.242 -1.203 RESID 191 (T): CB 68.849 68.849 69.489 -0.640 RESID 191 (T): H 8.978 8.978 8.719 0.259 RESID 192 (K): N 121.245 121.245 121.541 -0.296 RESID 192 (K): HA 4.611 4.611 4.532 0.079 RESID 192 (K): C 172.664 172.664 175.190 -2.526 RESID 192 (K): CA 54.687 54.687 54.592 0.095 RESID 192 (K): CB 36.283 36.283 35.230 1.053 RESID 192 (K): H 7.601 7.601 7.458 0.143 RESID 193 (V): N 116.146 116.146 122.134 -5.988 RESID 193 (V): HA 4.072 4.072 4.399 -0.327 RESID 193 (V): C 177.044 177.044 176.574 0.470 RESID 193 (V): CA 63.908 63.908 62.474 1.434 RESID 193 (V): CB 31.718 31.718 31.215 0.503 RESID 193 (V): H 8.041 8.041 8.376 -0.335 RESID 194 (V): N 129.003 129.003 130.501 -1.498 RESID 194 (V): HA 4.651 4.651 4.672 -0.021 RESID 194 (V): C 173.263 173.263 173.920 -0.657 RESID 194 (V): CA 58.747 58.747 58.122 0.625 RESID 194 (V): CB 34.609 34.609 34.973 -0.364 RESID 194 (V): H 8.061 8.061 8.970 -0.909 RESID 195 (P): HA 4.498 4.498 4.663 -0.165 RESID 195 (P): C 175.914 175.914 176.390 -0.476 RESID 195 (P): CA 61.990 61.990 61.847 0.143 RESID 195 (P): CB 32.148 32.148 32.623 -0.475 RESID 196 (S): N 114.004 114.004 116.170 -2.166 RESID 196 (S): HA 3.441 3.441 4.206 -0.765 RESID 196 (S): C 176.302 176.302 175.670 0.632 RESID 196 (S): CA 60.396 60.396 59.756 0.640 RESID 196 (S): CB 62.734 62.734 63.269 -0.535 RESID 196 (S): H 8.192 8.192 7.999 0.193 RESID 197 (G): N 116.467 116.467 116.328 0.139 RESID 197 (G): C 174.257 174.257 174.398 -0.141 RESID 197 (G): CA 45.198 45.198 44.684 0.515 RESID 197 (G): H 8.741 8.741 8.408 0.333 RESID 198 (G): N 109.849 109.849 110.290 -0.441 RESID 198 (G): C 172.252 172.252 173.284 -1.032 RESID 198 (G): CA 44.867 44.867 44.846 0.021 RESID 198 (G): H 8.863 8.863 8.137 0.726 RESID 199 (L): N 121.635 121.635 124.220 -2.585 RESID 199 (L): HA 4.696 4.696 5.056 -0.360 RESID 199 (L): C 177.634 177.634 176.795 0.839 RESID 199 (L): CA 55.030 55.030 53.559 1.471 RESID 199 (L): CB 42.253 42.253 43.090 -0.837 RESID 199 (L): H 8.058 8.058 8.303 -0.245 RESID 200 (L): N 121.810 121.810 125.321 -3.511 RESID 200 (L): HA 4.930 4.930 4.283 0.647 RESID 200 (L): C 175.286 175.286 175.474 -0.188 RESID 200 (L): CA 54.772 54.772 54.805 -0.033 RESID 200 (L): CB 44.270 44.270 42.503 1.767 RESID 200 (L): H 7.405 7.405 8.203 -0.798 RESID 201 (Y): N 119.080 119.080 119.998 -0.918 RESID 201 (Y): HA 4.757 4.757 4.753 0.004 RESID 201 (Y): C 175.450 175.450 175.174 0.276 RESID 201 (Y): CA 57.667 57.667 56.732 0.935 RESID 201 (Y): CB 42.420 42.420 41.192 1.228 RESID 201 (Y): H 9.097 9.097 8.186 0.911 RESID 202 (V): N 126.404 126.404 123.245 3.159 RESID 202 (V): HA 5.288 5.288 4.919 0.369 RESID 202 (V): C 172.002 172.002 174.367 -2.365 RESID 202 (V): CA 58.901 58.901 60.218 -1.317 RESID 202 (V): CB 36.842 36.842 34.253 2.589 RESID 202 (V): H 9.190 9.190 8.944 0.246 RESID 203 (R): N 126.705 126.705 129.535 -2.830 RESID 203 (R): HA 5.182 5.182 4.801 0.381 RESID 203 (R): C 175.399 175.399 174.446 0.953 RESID 203 (R): CA 53.671 53.671 53.411 0.260 RESID 203 (R): CB 34.863 34.863 32.414 2.449 RESID 203 (R): H 8.172 8.172 8.826 -0.654 RESID 204 (L): N 124.736 124.736 126.504 -1.768 RESID 204 (L): HA 4.597 4.597 4.736 -0.139 RESID 204 (L): C 175.703 175.703 176.692 -0.989 RESID 204 (L): CA 54.272 54.272 53.953 0.319 RESID 204 (L): CB 40.785 40.785 43.288 -2.503 RESID 204 (L): H 8.779 8.779 8.773 0.006 RESID 205 (V): N 126.242 126.242 126.376 -0.134 RESID 205 (V): HA 4.100 4.100 4.156 -0.056 RESID 205 (V): C 175.724 175.724 175.709 0.015 RESID 205 (V): CA 63.105 63.105 61.795 1.310 RESID 205 (V): CB 32.380 32.380 29.164 3.216 RESID 205 (V): H 8.847 8.847 8.885 -0.038 RESID 206 (T): N 117.425 117.425 121.103 -3.678 RESID 206 (T): HA 4.357 4.357 4.378 -0.021 RESID 206 (T): C 174.554 174.554 173.688 0.866 RESID 206 (T): CA 61.378 61.378 60.921 0.457 RESID 206 (T): CB 69.877 69.877 69.956 -0.079 RESID 206 (T): H 8.152 8.152 7.787 0.365 RESID 207 (E): N 123.543 123.543 124.967 -1.424 RESID 207 (E): HA 4.426 4.426 4.733 -0.307 RESID 207 (E): CA 54.564 54.564 52.428 2.136 RESID 207 (E): CB 29.469 29.469 31.268 -1.799 RESID 207 (E): H 8.205 8.205 8.541 -0.336 RESID 210 (G): C 173.289 173.289 173.654 -0.365 RESID 210 (G): CA 45.022 45.022 45.103 -0.081 RESID 211 (A): N 125.193 125.193 123.242 1.951 RESID 211 (A): HA 4.591 4.591 4.638 -0.047 RESID 211 (A): CA 50.442 50.442 50.005 0.437 RESID 211 (A): CB 18.119 18.119 19.530 -1.411 RESID 211 (A): H 8.108 8.108 7.774 0.334 RESID 219 (P): HA 4.438 4.438 4.382 0.056 RESID 219 (P): C 176.795 176.795 175.992 0.803 RESID 219 (P): CA 62.941 62.941 62.957 -0.016 RESID 219 (P): CB 31.968 31.968 32.086 -0.118 RESID 220 (V): N 120.453 120.453 124.442 -3.989 RESID 220 (V): HA 4.106 4.106 4.247 -0.141 RESID 220 (V): C 175.889 175.889 174.998 0.891 RESID 220 (V): CA 62.035 62.035 61.865 0.170 RESID 220 (V): CB 32.842 32.842 32.636 0.206 RESID 220 (V): H 8.188 8.188 8.277 -0.089 RESID 221 (E): N 126.286 126.286 128.594 -2.308 RESID 221 (E): HA 4.624 4.624 4.750 -0.126 RESID 221 (E): C 174.647 174.647 175.252 -0.605 RESID 221 (E): CA 54.194 54.194 54.123 0.071 RESID 221 (E): CB 29.494 29.494 30.215 -0.721 RESID 221 (E): H 8.473 8.473 8.539 -0.066 RESID 222 (P): HA 4.399 4.399 4.354 0.045 RESID 222 (P): C 177.800 177.800 177.139 0.661 RESID 222 (P): CA 63.817 63.817 63.162 0.655 RESID 222 (P): CB 31.940 31.940 32.228 -0.288 RESID 223 (G): N 109.659 109.659 106.689 2.970 RESID 223 (G): C 174.876 174.876 174.201 0.675 RESID 223 (G): CA 45.329 45.329 44.525 0.804 RESID 223 (G): H 8.537 8.537 8.000 0.537 RESID 224 (G): N 108.910 108.910 111.428 -2.518 RESID 224 (G): C 173.972 173.972 174.568 -0.596 RESID 224 (G): CA 45.186 45.186 44.903 0.284 RESID 224 (G): H 8.257 8.257 8.282 -0.025 RESID 225 (L): N 121.779 121.779 123.603 -1.824 RESID 225 (L): HA 4.362 4.362 5.002 -0.640 RESID 225 (L): C 176.883 176.883 176.350 0.533 RESID 225 (L): CA 54.765 54.765 53.580 1.185 RESID 225 (L): CB 42.492 42.492 43.549 -1.057 RESID 225 (L): H 8.109 8.109 8.071 0.038 N HA C CA CB H RESID 104 (P): ----- -0.384 0.843 0.769 0.488 ----- RESID 105 (E): 0.223 0.030 0.747 0.470 0.168 -0.051 RESID 106 (E): -0.741 -0.208 -0.906 1.893 2.613 0.879 RESID 107 (L): -0.233 0.229 -1.264 -0.743 0.734 0.535 RESID 108 (E): -5.051 -0.648 -1.057 -0.448 -1.030 -0.125 RESID 109 (L): -4.021 0.075 0.582 -1.010 1.569 -0.637 RESID 110 (A): -1.726 -0.097 0.005 0.159 -0.140 -0.014 RESID 111 (L): -1.101 -0.537 -0.242 0.425 1.053 -0.387 RESID 112 (Q): 0.017 0.016 -0.613 1.047 1.236 0.476 RESID 113 (D): 2.276 -0.003 -0.305 1.142 -0.666 0.518 RESID 114 (G): -0.257 ----- 0.430 0.629 ----- 0.437 RESID 115 (Q): -0.789 0.139 0.671 -0.601 0.270 0.095 RESID 116 (R): -1.219 0.086 0.111 0.868 0.645 0.091 RESID 117 (C): -0.642 0.273 -0.730 0.320 -0.787 -0.111 RESID 118 (V): -3.248 0.422 -0.148 -0.908 2.411 -0.523 RESID 119 (R): -1.354 0.074 -0.270 -0.026 0.976 -0.156 RESID 120 (A): -3.446 0.093 1.991 -0.082 -0.780 -0.120 RESID 121 (R): -0.231 -0.037 -0.959 -0.652 -0.264 0.965 RESID 122 (L): 3.266 -0.293 -1.520 0.210 0.477 0.007 RESID 123 (S): -3.108 0.150 0.358 -0.524 -0.226 -0.090 RESID 124 (L): -3.542 0.194 -0.156 -1.295 1.262 0.429 RESID 125 (T): -0.974 -0.172 -1.030 0.019 0.567 -0.878 RESID 126 (E): -0.776 -0.584 0.177 1.038 0.170 -0.297 RESID 127 (G): 3.172 ----- 0.390 -0.188 ----- -0.498 RESID 128 (L): 1.431 -0.278 0.156 1.186 -0.441 -0.050 RESID 129 (S): -3.776 0.325 -0.941 -0.674 1.371 -0.134 RESID 130 (W): -2.691 0.205 -3.300 1.510 1.325 0.365 RESID 131 (G): 0.659 ----- -2.410 -0.034 ----- -0.432 RESID 132 (P): ----- -1.386 -0.008 -0.552 3.319 ----- RESID 133 (F): -0.324 0.263 -0.574 -0.586 -1.734 0.475 RESID 134 (Y): 2.884 0.047 -0.456 0.190 -0.568 -0.005 RESID 135 (G): 1.696 ----- -0.501 -0.283 ----- -0.276 RESID 136 (S): -3.388 -0.360 -1.788 0.017 -0.960 0.402 RESID 137 (I): 0.647 0.344 0.308 0.266 -0.070 0.147 RESID 138 (Q): 0.814 0.581 0.154 -1.813 3.967 0.401 RESID 139 (T): -0.495 0.449 -0.902 -0.210 -0.127 0.772 RESID 140 (R): 5.234 0.393 -0.231 -0.612 3.662 -0.225 RESID 141 (A): 4.673 -0.028 1.487 1.123 0.962 0.099 RESID 142 (L): -0.030 0.006 1.357 0.845 0.503 0.631 RESID 143 (S): -5.771 0.344 -0.138 -2.294 1.021 0.360 RESID 144 (P): ----- -0.170 1.165 1.818 -0.395 ----- RESID 145 (E): -1.851 0.090 -0.702 -0.319 -0.481 -0.120 RESID 146 (R): 0.041 -0.088 0.393 0.533 -1.951 -0.289 RESID 149 (P): ----- -0.040 1.190 0.615 -0.418 ----- RESID 150 (G): 3.456 ----- -1.687 -0.234 ----- 0.737 RESID 151 (P): ----- -0.099 -0.019 -0.989 0.257 ----- RESID 152 (A): 4.528 -0.151 0.294 1.400 -0.334 0.667 RESID 153 (V): -4.084 0.544 1.208 -1.049 1.925 0.252 RESID 154 (T): -4.124 0.013 -0.860 -0.051 -0.297 0.746 RESID 155 (L): 4.058 0.053 -1.686 -0.436 2.529 0.188 RESID 156 (M): 3.192 0.195 -0.541 -0.670 -1.148 0.471 RESID 157 (V): -6.124 0.181 0.279 -0.259 2.458 -0.365 RESID 158 (D): 2.450 -0.084 -0.389 0.794 -0.610 0.797 RESID 159 (E): -2.134 -0.246 0.043 1.140 0.527 -0.118 RESID 160 (S): -2.622 -0.164 0.446 -0.596 0.343 -0.210 RESID 161 (C): 0.466 0.004 0.774 -0.575 1.193 0.048 RESID 162 (W): 5.897 -0.012 -0.277 0.486 0.877 0.177 RESID 163 (L): -1.987 -0.042 0.170 -0.056 1.719 -0.508 RESID 164 (R): -1.354 -0.331 -0.586 0.644 0.325 -0.047 RESID 165 (M): -2.257 -0.114 0.389 0.200 -0.128 0.125 RESID 166 (L): -2.193 -0.065 -0.328 -0.610 0.813 -0.205 RESID 167 (P): ----- -0.015 -0.277 0.431 -0.764 ----- RESID 168 (Q): 0.347 0.591 1.592 -1.536 -0.002 -0.013 RESID 169 (V): -3.343 0.320 0.582 -1.278 1.515 0.329 RESID 170 (L): -4.653 0.114 1.620 -0.085 2.552 0.060 RESID 171 (T): -4.368 0.323 -0.830 -1.086 0.742 -0.214 RESID 172 (E): -1.867 -0.304 1.435 1.064 0.681 0.101 RESID 173 (E): -2.366 -0.139 -1.777 0.508 0.098 0.093 RESID 174 (A): -1.278 -0.043 -0.626 -0.679 1.288 -0.799 RESID 175 (A): 1.660 -0.096 -0.111 -0.139 2.183 -0.071 RESID 176 (N): -3.621 -0.212 2.063 -1.752 -2.400 0.043 RESID 177 (S): -5.454 0.391 1.502 -0.070 -0.295 0.639 RESID 178 (E): -2.397 0.245 -0.615 0.039 0.367 0.353 RESID 179 (I): 0.879 0.219 -2.307 1.108 2.667 -0.789 RESID 180 (Y): -1.886 0.019 -1.628 -0.405 0.220 -0.576 RESID 181 (R): 1.814 -0.080 0.403 0.402 -0.406 0.068 RESID 182 (K): 3.262 -0.071 0.195 0.296 0.286 0.073 RESID 183 (D): 2.100 -0.146 -0.212 0.650 -0.644 0.394 RESID 184 (D): 1.544 0.122 0.135 0.358 -0.418 0.384 RESID 185 (A): 2.773 -0.124 -1.187 0.344 1.701 0.266 RESID 186 (L): -4.568 0.150 -0.623 -0.810 0.833 0.211 RESID 187 (W): -2.591 -0.362 -1.370 -0.618 -0.162 -0.549 RESID 188 (C): -3.130 0.229 -1.153 -1.231 0.324 0.048 RESID 189 (R): -1.021 0.628 -0.267 -0.876 1.145 0.393 RESID 190 (V): 0.799 -0.151 1.065 1.206 1.202 0.077 RESID 191 (T): -0.544 0.022 -1.000 -1.203 -0.640 0.259 RESID 192 (K): -0.296 0.079 -2.526 0.095 1.053 0.143 RESID 193 (V): -5.988 -0.327 0.470 1.434 0.503 -0.335 RESID 194 (V): -1.498 -0.021 -0.657 0.625 -0.364 -0.909 RESID 195 (P): ----- -0.165 -0.476 0.143 -0.475 ----- RESID 196 (S): -2.166 -0.765 0.632 0.640 -0.535 0.193 RESID 197 (G): 0.139 ----- -0.141 0.515 ----- 0.333 RESID 198 (G): -0.441 ----- -1.032 0.021 ----- 0.726 RESID 199 (L): -2.585 -0.360 0.839 1.471 -0.837 -0.245 RESID 200 (L): -3.511 0.647 -0.188 -0.033 1.767 -0.798 RESID 201 (Y): -0.918 0.004 0.276 0.935 1.228 0.911 RESID 202 (V): 3.159 0.369 -2.365 -1.317 2.589 0.246 RESID 203 (R): -2.830 0.381 0.953 0.260 2.449 -0.654 RESID 204 (L): -1.768 -0.139 -0.989 0.319 -2.503 0.006 RESID 205 (V): -0.134 -0.056 0.015 1.310 3.216 -0.038 RESID 206 (T): -3.678 -0.021 0.866 0.457 -0.079 0.365 RESID 207 (E): -1.424 -0.307 ----- 2.136 -1.799 -0.336 RESID 210 (G): ----- ----- -0.365 -0.081 ----- ----- RESID 211 (A): 1.951 -0.047 ----- 0.437 -1.411 0.334 RESID 219 (P): ----- 0.056 0.803 -0.016 -0.118 ----- RESID 220 (V): -3.989 -0.141 0.891 0.170 0.206 -0.089 RESID 221 (E): -2.308 -0.126 -0.605 0.071 -0.721 -0.066 RESID 222 (P): ----- 0.045 0.661 0.655 -0.288 ----- RESID 223 (G): 2.970 ----- 0.675 0.804 ----- 0.537 RESID 224 (G): -2.518 ----- -0.596 0.284 ----- -0.025 RESID 225 (L): -1.824 -0.640 0.533 1.185 -1.057 0.038 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 102 Average Difference: 0.838 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 120 Average Difference: -0.005 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 110 Average Difference: 0.140 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 0.842 ppm Count: 112 Average Difference: -0.084 +/- 0.842 ppm DATA CS_STAT_INFO CB RMS: 1.354 ppm Count: 102 Average Difference: -0.431 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 102 Average Difference: -0.069 +/- 0.417 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 122.256 -0.567 RESID 101 (W): HA 4.939 4.939 4.661 0.278 RESID 101 (W): C 175.716 175.716 176.972 -1.256 RESID 101 (W): CA 56.771 56.771 56.595 0.176 RESID 101 (W): CB 29.973 29.973 27.760 2.213 RESID 101 (W): H 8.581 8.581 8.791 -0.210 RESID 104 (P): HA 4.226 4.226 4.414 -0.188 RESID 104 (P): C 177.413 177.413 176.615 0.798 RESID 104 (P): CA 62.522 62.522 62.241 0.281 RESID 104 (P): CB 32.719 32.719 31.052 1.667 RESID 105 (E): N 119.946 119.946 124.975 -5.029 RESID 105 (E): HA 4.149 4.149 4.059 0.090 RESID 105 (E): C 177.649 177.649 177.464 0.185 RESID 105 (E): CA 58.786 58.786 58.305 0.481 RESID 105 (E): CB 29.973 29.973 28.919 1.054 RESID 105 (E): H 8.673 8.673 8.836 -0.163 RESID 106 (E): N 116.207 116.207 119.203 -2.996 RESID 106 (E): HA 4.052 4.052 4.307 -0.255 RESID 106 (E): C 174.918 174.918 175.491 -0.573 RESID 106 (E): CA 59.459 59.459 57.082 2.377 RESID 106 (E): CB 32.021 32.021 29.635 2.386 RESID 106 (E): H 9.385 9.385 8.655 0.730 RESID 107 (L): N 117.569 117.569 119.377 -1.808 RESID 107 (L): HA 5.163 5.163 4.803 0.360 RESID 107 (L): C 174.044 174.044 175.550 -1.506 RESID 107 (L): CA 52.618 52.618 53.158 -0.540 RESID 107 (L): CB 46.059 46.059 44.693 1.366 RESID 107 (L): H 7.713 7.713 7.109 0.604 RESID 108 (E): N 115.925 115.925 125.638 -9.713 RESID 108 (E): HA 4.045 4.045 4.843 -0.798 RESID 108 (E): C 173.046 173.046 174.091 -1.045 RESID 108 (E): CA 53.654 53.654 54.655 -1.001 RESID 108 (E): CB 32.770 32.770 32.850 -0.080 RESID 108 (E): H 8.756 8.756 9.384 -0.628 RESID 109 (L): N 123.332 123.332 129.116 -5.784 RESID 109 (L): HA 4.394 4.394 4.406 -0.012 RESID 109 (L): C 175.840 175.840 174.910 0.930 RESID 109 (L): CA 52.430 52.430 53.321 -0.891 RESID 109 (L): CB 41.969 41.969 41.239 0.730 RESID 109 (L): H 7.578 7.578 8.595 -1.017 RESID 110 (A): N 128.901 128.901 131.365 -2.464 RESID 110 (A): HA 4.503 4.503 4.685 -0.182 RESID 110 (A): C 175.118 175.118 175.432 -0.314 RESID 110 (A): CA 50.489 50.489 50.339 0.150 RESID 110 (A): CB 21.980 21.980 21.117 0.863 RESID 110 (A): H 8.682 8.682 9.061 -0.379 RESID 111 (L): N 121.899 121.899 126.184 -4.285 RESID 111 (L): HA 4.912 4.912 5.015 -0.103 RESID 111 (L): C 176.659 176.659 177.043 -0.384 RESID 111 (L): CA 53.987 53.987 53.840 0.147 RESID 111 (L): CB 44.021 44.021 41.862 2.159 RESID 111 (L): H 8.152 8.152 8.769 -0.617 RESID 112 (Q): N 124.125 124.125 124.006 0.119 RESID 112 (Q): HA 4.516 4.516 4.478 0.038 RESID 112 (Q): C 175.433 175.433 175.817 -0.384 RESID 112 (Q): CA 55.219 55.219 54.398 0.821 RESID 112 (Q): CB 31.022 31.022 29.001 2.021 RESID 112 (Q): H 8.824 8.824 8.785 0.039 RESID 113 (D): N 128.737 128.737 124.754 3.983 RESID 113 (D): HA 4.300 4.300 4.289 0.011 RESID 113 (D): C 176.072 176.072 176.106 -0.034 RESID 113 (D): CA 55.627 55.627 54.964 0.663 RESID 113 (D): CB 39.773 39.773 40.133 -0.360 RESID 113 (D): H 9.515 9.515 8.978 0.537 RESID 114 (G): N 103.271 103.271 102.168 1.103 RESID 114 (G): C 173.692 173.692 173.982 -0.290 RESID 114 (G): CA 45.514 45.514 44.904 0.610 RESID 114 (G): H 8.530 8.530 8.024 0.506 RESID 115 (Q): N 119.635 119.635 120.699 -1.064 RESID 115 (Q): HA 4.649 4.649 4.533 0.116 RESID 115 (Q): C 175.094 175.094 175.045 0.049 RESID 115 (Q): CA 53.785 53.785 53.970 -0.185 RESID 115 (Q): CB 31.045 31.045 30.282 0.763 RESID 115 (Q): H 7.842 7.842 7.816 0.026 RESID 116 (R): N 124.694 124.694 123.306 1.388 RESID 116 (R): HA 4.718 4.718 4.365 0.353 RESID 116 (R): C 175.702 175.702 175.630 0.072 RESID 116 (R): CA 56.621 56.621 55.738 0.883 RESID 116 (R): CB 30.348 30.348 29.662 0.686 RESID 116 (R): H 8.727 8.727 8.560 0.167 RESID 117 (C): N 121.704 121.704 125.182 -3.478 RESID 117 (C): HA 4.950 4.950 4.684 0.266 RESID 117 (C): C 171.624 171.624 173.091 -1.467 RESID 117 (C): CA 56.249 56.249 56.881 -0.632 RESID 117 (C): CB 30.804 30.804 30.431 0.373 RESID 117 (C): H 8.893 8.893 8.754 0.139 RESID 118 (V): N 120.210 120.210 127.213 -7.003 RESID 118 (V): HA 4.562 4.562 4.969 -0.407 RESID 118 (V): C 174.374 174.374 174.699 -0.325 RESID 118 (V): CA 61.711 61.711 61.054 0.657 RESID 118 (V): CB 33.294 33.294 33.307 -0.013 RESID 118 (V): H 8.236 8.236 8.599 -0.363 RESID 119 (R): N 127.170 127.170 125.859 1.311 RESID 119 (R): HA 5.185 5.185 5.224 -0.039 RESID 119 (R): C 174.449 174.449 174.686 -0.237 RESID 119 (R): CA 53.298 53.298 53.102 0.196 RESID 119 (R): CB 35.028 35.028 34.899 0.129 RESID 119 (R): H 9.065 9.065 9.113 -0.048 RESID 120 (A): N 125.495 125.495 123.037 2.458 RESID 120 (A): HA 4.552 4.552 4.783 -0.231 RESID 120 (A): C 178.901 178.901 177.339 1.562 RESID 120 (A): CA 52.523 52.523 51.500 1.023 RESID 120 (A): CB 18.751 18.751 20.154 -1.403 RESID 120 (A): H 8.799 8.799 8.873 -0.074 RESID 121 (R): N 125.858 125.858 126.090 -0.232 RESID 121 (R): HA 4.170 4.170 4.195 -0.025 RESID 121 (R): C 175.255 175.255 176.035 -0.780 RESID 121 (R): CA 57.952 57.952 59.283 -1.331 RESID 121 (R): CB 31.133 31.133 31.095 0.038 RESID 121 (R): H 9.321 9.321 8.411 0.910 RESID 122 (L): N 118.332 118.332 111.286 7.046 RESID 122 (L): HA 4.582 4.582 4.829 -0.247 RESID 122 (L): C 174.106 174.106 174.818 -0.712 RESID 122 (L): CA 53.163 53.163 52.537 0.626 RESID 122 (L): CB 43.568 43.568 44.768 -1.200 RESID 122 (L): H 7.687 7.687 7.534 0.153 RESID 123 (S): N 112.317 112.317 115.821 -3.504 RESID 123 (S): HA 4.765 4.765 4.496 0.269 RESID 123 (S): C 174.796 174.796 174.565 0.231 RESID 123 (S): CA 58.708 58.708 59.306 -0.598 RESID 123 (S): CB 63.021 63.021 63.385 -0.363 RESID 123 (S): H 8.177 8.177 8.319 -0.142 RESID 124 (L): N 125.721 125.721 129.306 -3.585 RESID 124 (L): HA 4.740 4.740 4.479 0.261 RESID 124 (L): C 176.310 176.310 176.817 -0.507 RESID 124 (L): CA 53.137 53.137 54.195 -1.058 RESID 124 (L): CB 43.051 43.051 41.884 1.167 RESID 124 (L): H 9.345 9.345 8.685 0.660 RESID 125 (T): N 113.632 113.632 114.048 -0.416 RESID 125 (T): HA 4.234 4.234 4.365 -0.131 RESID 125 (T): C 173.231 173.231 174.151 -0.920 RESID 125 (T): CA 60.434 60.434 60.818 -0.384 RESID 125 (T): CB 70.534 70.534 69.749 0.785 RESID 125 (T): H 7.415 7.415 8.317 -0.902 RESID 126 (E): N 121.126 121.126 123.288 -2.162 RESID 126 (E): HA 3.449 3.449 4.130 -0.681 RESID 126 (E): C 177.541 177.541 177.349 0.192 RESID 126 (E): CA 58.258 58.258 56.610 1.648 RESID 126 (E): CB 29.257 29.257 29.210 0.047 RESID 126 (E): H 8.252 8.252 8.471 -0.219 RESID 127 (G): N 114.185 114.185 111.351 2.834 RESID 127 (G): C 174.618 174.618 174.098 0.520 RESID 127 (G): CA 44.839 44.839 44.959 -0.120 RESID 127 (G): H 8.747 8.747 9.190 -0.443 RESID 128 (L): N 125.575 125.575 123.538 2.037 RESID 128 (L): HA 4.002 4.002 4.330 -0.328 RESID 128 (L): C 175.097 175.097 174.977 0.120 RESID 128 (L): CA 56.743 56.743 55.744 0.999 RESID 128 (L): CB 41.777 41.777 42.479 -0.702 RESID 128 (L): H 7.386 7.386 7.424 -0.038 RESID 129 (S): N 117.876 117.876 121.138 -3.262 RESID 129 (S): HA 5.632 5.632 5.372 0.260 RESID 129 (S): C 172.463 172.463 173.417 -0.954 RESID 129 (S): CA 56.679 56.679 57.282 -0.603 RESID 129 (S): CB 67.201 67.201 65.914 1.287 RESID 129 (S): H 7.844 7.844 8.016 -0.172 RESID 130 (W): N 121.053 121.053 123.779 -2.726 RESID 130 (W): HA 5.277 5.277 4.917 0.360 RESID 130 (W): C 173.949 173.949 176.609 -2.660 RESID 130 (W): CA 58.001 58.001 56.937 1.064 RESID 130 (W): CB 32.937 32.937 31.326 1.611 RESID 130 (W): H 9.715 9.715 9.138 0.577 RESID 131 (G): N 109.234 109.234 109.309 -0.075 RESID 131 (G): C 169.780 169.780 172.458 -2.678 RESID 131 (G): CA 43.517 43.517 43.781 -0.264 RESID 131 (G): H 8.040 8.040 8.636 -0.596 RESID 132 (P): HA 2.708 2.708 3.354 -0.646 RESID 132 (P): C 175.245 175.245 174.940 0.305 RESID 132 (P): CA 60.742 60.742 61.767 -1.024 RESID 132 (P): CB 35.037 35.037 30.861 4.176 RESID 133 (F): N 118.611 118.611 123.921 -5.310 RESID 133 (F): HA 4.556 4.556 4.376 0.180 RESID 133 (F): C 174.561 174.561 175.112 -0.551 RESID 133 (F): CA 55.647 55.647 56.675 -1.028 RESID 133 (F): CB 41.031 41.031 40.670 0.361 RESID 133 (F): H 8.854 8.854 8.519 0.335 RESID 134 (Y): N 122.925 122.925 119.768 3.157 RESID 134 (Y): HA 4.753 4.753 4.665 0.088 RESID 134 (Y): C 175.261 175.261 176.349 -1.088 RESID 134 (Y): CA 58.290 58.290 58.203 0.087 RESID 134 (Y): CB 38.154 38.154 40.332 -2.178 RESID 134 (Y): H 8.735 8.735 8.520 0.215 RESID 135 (G): N 111.845 111.845 109.381 2.464 RESID 135 (G): C 171.876 171.876 172.483 -0.607 RESID 135 (G): CA 44.964 44.964 45.000 -0.036 RESID 135 (G): H 7.892 7.892 8.251 -0.359 RESID 136 (S): N 111.553 111.553 114.523 -2.970 RESID 136 (S): HA 4.603 4.603 5.009 -0.406 RESID 136 (S): C 171.887 171.887 172.457 -0.570 RESID 136 (S): CA 57.276 57.276 57.497 -0.221 RESID 136 (S): CB 65.882 65.882 66.897 -1.015 RESID 136 (S): H 8.719 8.719 8.270 0.449 RESID 137 (I): N 122.010 122.010 122.101 -0.091 RESID 137 (I): HA 4.559 4.559 4.275 0.284 RESID 137 (I): C 175.751 175.751 175.322 0.429 RESID 137 (I): CA 60.788 60.788 61.006 -0.218 RESID 137 (I): CB 39.372 39.372 39.643 -0.271 RESID 137 (I): H 8.609 8.609 8.657 -0.048 RESID 138 (Q): N 127.192 127.192 128.815 -1.623 RESID 138 (Q): HA 4.686 4.686 4.483 0.203 RESID 138 (Q): C 175.218 175.218 175.469 -0.251 RESID 138 (Q): CA 54.394 54.394 55.130 -0.736 RESID 138 (Q): CB 31.463 31.463 29.127 2.336 RESID 138 (Q): H 8.897 8.897 8.746 0.151 RESID 139 (T): N 118.272 118.272 122.310 -4.038 RESID 139 (T): HA 4.822 4.822 4.358 0.464 RESID 139 (T): C 174.453 174.453 174.243 0.210 RESID 139 (T): CA 61.273 61.273 62.527 -1.254 RESID 139 (T): CB 69.879 69.879 68.077 1.802 RESID 139 (T): H 8.614 8.614 8.690 -0.076 RESID 140 (R): N 125.609 125.609 128.373 -2.764 RESID 140 (R): HA 4.368 4.368 4.347 0.021 RESID 140 (R): C 175.791 175.791 175.506 0.285 RESID 140 (R): CA 56.130 56.130 55.196 0.934 RESID 140 (R): CB 31.394 31.394 29.224 2.171 RESID 140 (R): H 8.427 8.427 8.012 0.415 RESID 141 (A): N 126.259 126.259 126.875 -0.616 RESID 141 (A): HA 4.321 4.321 4.127 0.194 RESID 141 (A): C 177.438 177.438 175.709 1.729 RESID 141 (A): CA 52.549 52.549 51.175 1.374 RESID 141 (A): CB 19.065 19.065 18.283 0.782 RESID 141 (A): H 8.514 8.514 8.237 0.277 RESID 142 (L): N 121.708 121.708 123.266 -1.558 RESID 142 (L): HA 4.366 4.366 4.444 -0.078 RESID 142 (L): C 177.090 177.090 176.097 0.993 RESID 142 (L): CA 54.990 54.990 53.641 1.349 RESID 142 (L): CB 42.582 42.582 43.130 -0.548 RESID 142 (L): H 8.197 8.197 7.735 0.462 RESID 143 (S): N 118.236 118.236 123.362 -5.126 RESID 143 (S): HA 4.845 4.845 4.761 0.084 RESID 143 (S): C 173.493 173.493 173.242 0.251 RESID 143 (S): CA 55.931 55.931 56.911 -0.980 RESID 143 (S): CB 64.046 64.046 63.560 0.486 RESID 143 (S): H 8.418 8.418 8.445 -0.027 RESID 144 (P): HA 4.425 4.425 4.677 -0.252 RESID 144 (P): C 177.228 177.228 176.434 0.794 RESID 144 (P): CA 64.026 64.026 62.283 1.743 RESID 144 (P): CB 32.005 32.005 32.373 -0.368 RESID 145 (E): N 118.249 118.249 118.020 0.229 RESID 145 (E): HA 4.264 4.264 4.414 -0.150 RESID 145 (E): C 176.258 176.258 176.283 -0.025 RESID 145 (E): CA 57.105 57.105 57.131 -0.026 RESID 145 (E): CB 29.558 29.558 29.929 -0.371 RESID 145 (E): H 8.479 8.479 8.486 -0.007 RESID 146 (R): N 119.556 119.556 119.996 -0.440 RESID 146 (R): HA 4.357 4.357 4.490 -0.133 RESID 146 (R): C 175.537 175.537 176.453 -0.916 RESID 146 (R): CA 55.963 55.963 55.073 0.890 RESID 146 (R): CB 29.289 29.289 31.281 -1.992 RESID 146 (R): H 7.814 7.814 7.630 0.184 RESID 149 (P): HA 4.467 4.467 4.420 0.047 RESID 149 (P): C 177.074 177.074 176.107 0.967 RESID 149 (P): CA 63.412 63.412 63.295 0.117 RESID 149 (P): CB 32.238 32.238 32.218 0.020 RESID 150 (G): N 108.783 108.783 108.054 0.729 RESID 150 (G): C 171.221 171.221 172.763 -1.542 RESID 150 (G): CA 44.560 44.560 44.472 0.088 RESID 150 (G): H 8.139 8.139 7.638 0.501 RESID 151 (P): HA 4.481 4.481 4.491 -0.010 RESID 151 (P): C 176.909 176.909 175.214 1.695 RESID 151 (P): CA 62.663 62.663 62.797 -0.134 RESID 151 (P): CB 32.428 32.428 29.939 2.489 RESID 152 (A): N 124.176 124.176 122.439 1.737 RESID 152 (A): HA 4.250 4.250 4.183 0.067 RESID 152 (A): C 177.242 177.242 177.346 -0.104 RESID 152 (A): CA 53.534 53.534 53.096 0.438 RESID 152 (A): CB 19.332 19.332 19.664 -0.332 RESID 152 (A): H 8.638 8.638 8.231 0.407 RESID 153 (V): N 116.171 116.171 119.643 -3.472 RESID 153 (V): HA 4.906 4.906 4.319 0.587 RESID 153 (V): C 175.243 175.243 174.654 0.589 RESID 153 (V): CA 60.323 60.323 61.823 -1.500 RESID 153 (V): CB 34.073 34.073 31.893 2.180 RESID 153 (V): H 7.655 7.655 7.944 -0.289 RESID 154 (T): N 117.976 117.976 124.554 -6.578 RESID 154 (T): HA 4.547 4.547 4.695 -0.148 RESID 154 (T): C 172.201 172.201 172.884 -0.683 RESID 154 (T): CA 60.572 60.572 60.685 -0.113 RESID 154 (T): CB 71.880 71.880 71.566 0.314 RESID 154 (T): H 8.834 8.834 7.958 0.876 RESID 155 (L): N 125.573 125.573 122.547 3.026 RESID 155 (L): HA 4.435 4.435 4.842 -0.407 RESID 155 (L): C 174.919 174.919 176.589 -1.670 RESID 155 (L): CA 54.200 54.200 53.977 0.223 RESID 155 (L): CB 43.344 43.344 42.718 0.626 RESID 155 (L): H 8.725 8.725 8.535 0.190 RESID 156 (M): N 129.631 129.631 122.852 6.779 RESID 156 (M): HA 4.831 4.831 4.772 0.059 RESID 156 (M): C 174.332 174.332 174.872 -0.540 RESID 156 (M): CA 54.277 54.277 53.603 0.674 RESID 156 (M): CB 30.842 30.842 31.630 -0.788 RESID 156 (M): H 9.046 9.046 9.028 0.018 RESID 157 (V): N 114.943 114.943 117.994 -3.051 RESID 157 (V): HA 4.781 4.781 4.605 0.176 RESID 157 (V): C 175.150 175.150 175.095 0.055 RESID 157 (V): CA 58.419 58.419 58.941 -0.522 RESID 157 (V): CB 36.266 36.266 33.781 2.485 RESID 157 (V): H 7.392 7.392 8.154 -0.762 RESID 158 (D): N 121.797 121.797 120.525 1.272 RESID 158 (D): HA 4.490 4.490 4.434 0.056 RESID 158 (D): C 177.393 177.393 177.643 -0.250 RESID 158 (D): CA 55.171 55.171 55.119 0.052 RESID 158 (D): CB 42.484 42.484 42.175 0.309 RESID 158 (D): H 8.917 8.917 8.747 0.170 RESID 159 (E): N 122.457 122.457 123.677 -1.220 RESID 159 (E): HA 3.867 3.867 4.071 -0.204 RESID 159 (E): C 177.007 177.007 176.713 0.294 RESID 159 (E): CA 59.472 59.472 58.626 0.846 RESID 159 (E): CB 29.512 29.512 29.579 -0.068 RESID 159 (E): H 8.778 8.778 8.888 -0.110 RESID 160 (S): N 111.958 111.958 110.667 1.291 RESID 160 (S): HA 4.369 4.369 4.528 -0.159 RESID 160 (S): C 174.257 174.257 174.762 -0.505 RESID 160 (S): CA 58.486 58.486 57.266 1.220 RESID 160 (S): CB 63.796 63.796 63.464 0.332 RESID 160 (S): H 8.346 8.346 8.508 -0.162 RESID 161 (C): N 124.230 124.230 124.308 -0.078 RESID 161 (C): HA 4.325 4.325 4.340 -0.015 RESID 161 (C): C 177.266 177.266 176.610 0.656 RESID 161 (C): CA 59.255 59.255 59.293 -0.038 RESID 161 (C): CB 27.776 27.776 28.977 -1.201 RESID 161 (C): H 7.860 7.860 7.729 0.131 RESID 162 (W): N 132.216 132.216 128.330 3.886 RESID 162 (W): HA 4.261 4.261 4.395 -0.134 RESID 162 (W): C 176.655 176.655 176.191 0.464 RESID 162 (W): CA 59.570 59.570 58.889 0.680 RESID 162 (W): CB 27.763 27.763 27.515 0.248 RESID 162 (W): H 8.297 8.297 8.910 -0.613 RESID 163 (L): N 118.647 118.647 118.467 0.180 RESID 163 (L): HA 3.156 3.156 3.306 -0.150 RESID 163 (L): C 179.052 179.052 177.172 1.880 RESID 163 (L): CA 56.800 56.800 56.539 0.261 RESID 163 (L): CB 41.697 41.697 40.974 0.723 RESID 163 (L): H 6.557 6.557 6.545 0.012 RESID 164 (R): N 114.192 114.192 113.181 1.011 RESID 164 (R): HA 3.842 3.842 4.230 -0.388 RESID 164 (R): C 176.507 176.507 177.220 -0.713 RESID 164 (R): CA 58.043 58.043 56.217 1.826 RESID 164 (R): CB 30.289 30.289 30.681 -0.392 RESID 164 (R): H 7.380 7.380 7.568 -0.188 RESID 165 (M): N 115.197 115.197 118.060 -2.863 RESID 165 (M): HA 4.394 4.394 4.547 -0.153 RESID 165 (M): C 176.330 176.330 176.486 -0.156 RESID 165 (M): CA 55.206 55.206 54.996 0.210 RESID 165 (M): CB 33.038 33.038 33.444 -0.406 RESID 165 (M): H 7.893 7.893 7.640 0.253 RESID 166 (L): N 118.629 118.629 120.482 -1.853 RESID 166 (L): HA 4.432 4.432 4.568 -0.136 RESID 166 (L): C 174.419 174.419 174.651 -0.232 RESID 166 (L): CA 52.573 52.573 53.003 -0.430 RESID 166 (L): CB 42.127 42.127 41.581 0.546 RESID 166 (L): H 6.970 6.970 7.579 -0.609 RESID 167 (P): HA 4.540 4.540 4.495 0.045 RESID 167 (P): C 175.900 175.900 176.115 -0.215 RESID 167 (P): CA 63.100 63.100 63.041 0.059 RESID 167 (P): CB 31.647 31.647 32.265 -0.618 RESID 168 (Q): N 122.538 122.538 123.125 -0.587 RESID 168 (Q): HA 5.512 5.512 5.078 0.434 RESID 168 (Q): C 177.666 177.666 175.827 1.839 RESID 168 (Q): CA 54.104 54.104 55.421 -1.317 RESID 168 (Q): CB 29.767 29.767 30.047 -0.280 RESID 168 (Q): H 8.520 8.520 8.446 0.074 RESID 169 (V): N 116.078 116.078 116.966 -0.888 RESID 169 (V): HA 4.859 4.859 4.556 0.303 RESID 169 (V): C 176.343 176.343 174.457 1.886 RESID 169 (V): CA 58.940 58.940 58.521 0.419 RESID 169 (V): CB 34.611 34.611 35.127 -0.516 RESID 169 (V): H 9.070 9.070 8.912 0.158 RESID 170 (L): N 118.127 118.127 119.463 -1.336 RESID 170 (L): HA 4.592 4.592 4.640 -0.048 RESID 170 (L): C 178.106 178.106 176.361 1.745 RESID 170 (L): CA 55.888 55.888 54.730 1.158 RESID 170 (L): CB 43.934 43.934 42.656 1.278 RESID 170 (L): H 8.616 8.616 8.802 -0.186 RESID 171 (T): N 106.822 106.822 110.412 -3.590 RESID 171 (T): HA 4.795 4.795 4.418 0.377 RESID 171 (T): C 174.293 174.293 175.097 -0.804 RESID 171 (T): CA 58.935 58.935 60.741 -1.806 RESID 171 (T): CB 71.215 71.215 70.425 0.789 RESID 171 (T): H 7.224 7.224 7.610 -0.386 RESID 172 (E): N 121.961 121.961 124.190 -2.229 RESID 172 (E): HA 3.836 3.836 4.225 -0.389 RESID 172 (E): C 178.898 178.898 178.048 0.850 RESID 172 (E): CA 59.547 59.547 58.533 1.014 RESID 172 (E): CB 29.759 29.759 28.903 0.856 RESID 172 (E): H 9.059 9.059 9.067 -0.008 RESID 173 (E): N 117.271 117.271 119.637 -2.366 RESID 173 (E): HA 3.977 3.977 4.143 -0.166 RESID 173 (E): C 177.243 177.243 177.677 -0.434 RESID 173 (E): CA 59.538 59.538 58.785 0.753 RESID 173 (E): CB 29.077 29.077 29.381 -0.304 RESID 173 (E): H 8.683 8.683 8.698 -0.015 RESID 174 (A): N 118.548 118.548 121.579 -3.031 RESID 174 (A): HA 4.151 4.151 4.381 -0.230 RESID 174 (A): C 177.191 177.191 177.620 -0.429 RESID 174 (A): CA 52.406 52.406 52.592 -0.186 RESID 174 (A): CB 19.554 19.554 19.081 0.473 RESID 174 (A): H 7.246 7.246 7.716 -0.470 RESID 175 (A): N 121.587 121.587 120.543 1.044 RESID 175 (A): HA 4.277 4.277 4.513 -0.236 RESID 175 (A): C 176.928 176.928 176.801 0.127 RESID 175 (A): CA 51.969 51.969 52.118 -0.149 RESID 175 (A): CB 21.709 21.709 19.370 2.339 RESID 175 (A): H 7.251 7.251 7.534 -0.283 RESID 176 (N): N 115.090 115.090 120.291 -5.201 RESID 176 (N): HA 4.831 4.831 4.862 -0.031 RESID 176 (N): C 176.966 176.966 175.107 1.859 RESID 176 (N): CA 51.821 51.821 54.769 -2.948 RESID 176 (N): CB 38.915 38.915 40.109 -1.194 RESID 176 (N): H 8.906 8.906 8.531 0.375 RESID 177 (S): N 108.922 108.922 114.732 -5.810 RESID 177 (S): HA 5.768 5.768 5.527 0.241 RESID 177 (S): C 174.000 174.000 172.697 1.303 RESID 177 (S): CA 57.727 57.727 57.597 0.130 RESID 177 (S): CB 66.424 66.424 66.475 -0.051 RESID 177 (S): H 8.233 8.233 7.685 0.548 RESID 178 (E): N 119.202 119.202 122.382 -3.180 RESID 178 (E): HA 5.781 5.781 5.272 0.509 RESID 178 (E): C 174.864 174.864 175.335 -0.471 RESID 178 (E): CA 54.313 54.313 54.551 -0.238 RESID 178 (E): CB 33.502 33.502 32.949 0.553 RESID 178 (E): H 9.621 9.621 9.453 0.168 RESID 179 (I): N 122.055 122.055 123.534 -1.479 RESID 179 (I): HA 5.569 5.569 5.374 0.195 RESID 179 (I): C 173.122 173.122 174.862 -1.740 RESID 179 (I): CA 59.640 59.640 59.933 -0.293 RESID 179 (I): CB 40.847 40.847 38.764 2.083 RESID 179 (I): H 8.330 8.330 9.061 -0.731 RESID 180 (Y): N 122.320 122.320 125.920 -3.600 RESID 180 (Y): HA 5.146 5.146 5.195 -0.049 RESID 180 (Y): C 171.960 171.960 173.462 -1.502 RESID 180 (Y): CA 54.643 54.643 55.166 -0.522 RESID 180 (Y): CB 41.379 41.379 41.331 0.048 RESID 180 (Y): H 8.485 8.485 9.223 -0.738 RESID 181 (R): N 121.212 121.212 123.593 -2.381 RESID 181 (R): HA 5.237 5.237 5.150 0.087 RESID 181 (R): C 176.254 176.254 175.833 0.421 RESID 181 (R): CA 54.638 54.638 54.440 0.198 RESID 181 (R): CB 32.537 32.537 31.488 1.048 RESID 181 (R): H 8.982 8.982 8.879 0.103 RESID 182 (K): N 127.593 127.593 124.548 3.045 RESID 182 (K): HA 4.527 4.527 4.484 0.043 RESID 182 (K): C 175.574 175.574 174.707 0.867 RESID 182 (K): CA 56.775 56.775 56.830 -0.055 RESID 182 (K): CB 35.250 35.250 34.379 0.871 RESID 182 (K): H 9.295 9.295 9.095 0.200 RESID 183 (D): N 127.652 127.652 127.495 0.157 RESID 183 (D): HA 4.284 4.284 4.436 -0.152 RESID 183 (D): C 175.070 175.070 175.362 -0.292 RESID 183 (D): CA 56.480 56.480 55.408 1.071 RESID 183 (D): CB 39.068 39.068 40.175 -1.107 RESID 183 (D): H 9.479 9.479 8.900 0.579 RESID 184 (D): N 115.373 115.373 115.201 0.172 RESID 184 (D): HA 4.449 4.449 4.341 0.108 RESID 184 (D): C 174.163 174.163 174.775 -0.612 RESID 184 (D): CA 55.076 55.076 55.837 -0.761 RESID 184 (D): CB 40.167 40.167 40.456 -0.289 RESID 184 (D): H 8.835 8.835 8.851 -0.016 RESID 185 (A): N 121.204 121.204 116.846 4.358 RESID 185 (A): HA 4.736 4.736 4.803 -0.066 RESID 185 (A): C 174.769 174.769 175.304 -0.535 RESID 185 (A): CA 50.953 50.953 50.589 0.364 RESID 185 (A): CB 23.287 23.287 22.314 0.973 RESID 185 (A): H 7.907 7.907 7.216 0.691 RESID 186 (L): N 116.380 116.380 120.020 -3.640 RESID 186 (L): HA 5.202 5.202 4.957 0.245 RESID 186 (L): C 175.730 175.730 175.813 -0.083 RESID 186 (L): CA 53.001 53.001 53.733 -0.732 RESID 186 (L): CB 44.217 44.217 43.350 0.867 RESID 186 (L): H 8.700 8.700 8.652 0.048 RESID 187 (W): N 119.386 119.386 122.117 -2.731 RESID 187 (W): HA 4.899 4.899 4.932 -0.033 RESID 187 (W): C 173.711 173.711 174.767 -1.056 RESID 187 (W): CA 55.619 55.619 56.226 -0.607 RESID 187 (W): CB 32.305 32.305 32.604 -0.299 RESID 187 (W): H 8.502 8.502 9.169 -0.667 RESID 188 (C): N 120.281 120.281 122.974 -2.693 RESID 188 (C): HA 5.980 5.980 5.848 0.132 RESID 188 (C): C 173.044 173.044 173.933 -0.889 RESID 188 (C): CA 55.965 55.965 57.477 -1.512 RESID 188 (C): CB 30.255 30.255 29.997 0.258 RESID 188 (C): H 9.296 9.296 9.442 -0.146 RESID 189 (R): N 127.412 127.412 128.401 -0.989 RESID 189 (R): HA 5.763 5.763 5.388 0.375 RESID 189 (R): C 174.909 174.909 175.018 -0.109 RESID 189 (R): CA 53.595 53.595 53.945 -0.350 RESID 189 (R): CB 35.422 35.422 33.224 2.198 RESID 189 (R): H 9.656 9.656 9.574 0.082 RESID 190 (V): N 126.214 126.214 123.811 2.403 RESID 190 (V): HA 4.385 4.385 4.545 -0.160 RESID 190 (V): C 178.228 178.228 176.087 2.141 RESID 190 (V): CA 63.620 63.620 62.373 1.247 RESID 190 (V): CB 32.536 32.536 30.545 1.991 RESID 190 (V): H 9.007 9.007 9.004 0.003 RESID 191 (T): N 120.028 120.028 123.069 -3.041 RESID 191 (T): HA 4.405 4.405 4.323 0.082 RESID 191 (T): C 174.280 174.280 174.520 -0.240 RESID 191 (T): CA 62.039 62.039 63.305 -1.266 RESID 191 (T): CB 68.849 68.849 68.994 -0.145 RESID 191 (T): H 8.978 8.978 8.758 0.220 RESID 192 (K): N 121.245 121.245 121.355 -0.110 RESID 192 (K): HA 4.611 4.611 4.532 0.079 RESID 192 (K): C 172.664 172.664 175.444 -2.780 RESID 192 (K): CA 54.687 54.687 53.291 1.396 RESID 192 (K): CB 36.283 36.283 34.474 1.808 RESID 192 (K): H 7.601 7.601 7.720 -0.119 RESID 193 (V): N 116.146 116.146 123.563 -7.417 RESID 193 (V): HA 4.072 4.072 4.314 -0.242 RESID 193 (V): C 177.044 177.044 176.365 0.679 RESID 193 (V): CA 63.908 63.908 62.333 1.575 RESID 193 (V): CB 31.718 31.718 31.180 0.538 RESID 193 (V): H 8.041 8.041 8.437 -0.396 RESID 194 (V): N 129.003 129.003 130.458 -1.455 RESID 194 (V): HA 4.651 4.651 4.708 -0.057 RESID 194 (V): C 173.263 173.263 173.907 -0.644 RESID 194 (V): CA 58.747 58.747 58.062 0.685 RESID 194 (V): CB 34.609 34.609 35.414 -0.805 RESID 194 (V): H 8.061 8.061 8.123 -0.062 RESID 195 (P): HA 4.498 4.498 4.655 -0.157 RESID 195 (P): C 175.914 175.914 176.333 -0.419 RESID 195 (P): CA 61.990 61.990 62.176 -0.186 RESID 195 (P): CB 32.148 32.148 32.623 -0.475 RESID 196 (S): N 114.004 114.004 115.909 -1.905 RESID 196 (S): HA 3.441 3.441 4.135 -0.694 RESID 196 (S): C 176.302 176.302 176.058 0.244 RESID 196 (S): CA 60.396 60.396 59.735 0.661 RESID 196 (S): CB 62.734 62.734 63.417 -0.683 RESID 196 (S): H 8.192 8.192 8.170 0.022 RESID 197 (G): N 116.467 116.467 115.745 0.722 RESID 197 (G): C 174.257 174.257 174.091 0.166 RESID 197 (G): CA 45.198 45.198 45.066 0.132 RESID 197 (G): H 8.741 8.741 9.129 -0.388 RESID 198 (G): N 109.849 109.849 108.598 1.251 RESID 198 (G): C 172.252 172.252 172.869 -0.617 RESID 198 (G): CA 44.867 44.867 44.469 0.398 RESID 198 (G): H 8.863 8.863 7.662 1.201 RESID 199 (L): N 121.635 121.635 122.571 -0.936 RESID 199 (L): HA 4.696 4.696 5.002 -0.306 RESID 199 (L): C 177.634 177.634 176.903 0.731 RESID 199 (L): CA 55.030 55.030 54.162 0.868 RESID 199 (L): CB 42.253 42.253 43.493 -1.240 RESID 199 (L): H 8.058 8.058 8.366 -0.308 RESID 200 (L): N 121.810 121.810 119.012 2.798 RESID 200 (L): HA 4.930 4.930 4.766 0.164 RESID 200 (L): C 175.286 175.286 174.399 0.887 RESID 200 (L): CA 54.772 54.772 53.067 1.705 RESID 200 (L): CB 44.270 44.270 44.611 -0.341 RESID 200 (L): H 7.405 7.405 7.497 -0.092 RESID 201 (Y): N 119.080 119.080 115.217 3.863 RESID 201 (Y): HA 4.757 4.757 4.764 -0.007 RESID 201 (Y): C 175.450 175.450 174.499 0.951 RESID 201 (Y): CA 57.667 57.667 56.778 0.889 RESID 201 (Y): CB 42.420 42.420 42.058 0.362 RESID 201 (Y): H 9.097 9.097 8.205 0.892 RESID 202 (V): N 126.404 126.404 120.992 5.412 RESID 202 (V): HA 5.288 5.288 4.474 0.814 RESID 202 (V): C 172.002 172.002 174.945 -2.943 RESID 202 (V): CA 58.901 58.901 61.911 -3.010 RESID 202 (V): CB 36.842 36.842 32.834 4.008 RESID 202 (V): H 9.190 9.190 8.418 0.772 RESID 203 (R): N 126.705 126.705 128.643 -1.938 RESID 203 (R): HA 5.182 5.182 5.573 -0.391 RESID 203 (R): C 175.399 175.399 174.502 0.897 RESID 203 (R): CA 53.671 53.671 53.291 0.380 RESID 203 (R): CB 34.863 34.863 33.302 1.561 RESID 203 (R): H 8.172 8.172 8.720 -0.548 RESID 204 (L): N 124.736 124.736 126.676 -1.940 RESID 204 (L): HA 4.597 4.597 4.812 -0.215 RESID 204 (L): C 175.703 175.703 177.010 -1.307 RESID 204 (L): CA 54.272 54.272 53.105 1.167 RESID 204 (L): CB 40.785 40.785 42.303 -1.518 RESID 204 (L): H 8.779 8.779 8.196 0.583 RESID 205 (V): N 126.242 126.242 126.401 -0.159 RESID 205 (V): HA 4.100 4.100 4.034 0.066 RESID 205 (V): C 175.724 175.724 175.157 0.567 RESID 205 (V): CA 63.105 63.105 62.981 0.124 RESID 205 (V): CB 32.380 32.380 31.355 1.025 RESID 205 (V): H 8.847 8.847 8.082 0.765 RESID 206 (T): N 117.425 117.425 125.155 -7.730 RESID 206 (T): HA 4.357 4.357 4.469 -0.112 RESID 206 (T): C 174.554 174.554 173.932 0.622 RESID 206 (T): CA 61.378 61.378 61.655 -0.277 RESID 206 (T): CB 69.877 69.877 68.729 1.148 RESID 206 (T): H 8.152 8.152 7.997 0.155 RESID 207 (E): N 123.543 123.543 127.731 -4.188 RESID 207 (E): HA 4.426 4.426 4.462 -0.036 RESID 207 (E): CA 54.564 54.564 54.717 -0.153 RESID 207 (E): CB 29.469 29.469 29.396 0.073 RESID 207 (E): H 8.205 8.205 8.367 -0.162 RESID 210 (G): C 173.289 173.289 173.701 -0.412 RESID 210 (G): CA 45.022 45.022 44.888 0.134 RESID 211 (A): N 125.193 125.193 120.758 4.435 RESID 211 (A): HA 4.591 4.591 4.192 0.399 RESID 211 (A): CA 50.442 50.442 51.788 -1.346 RESID 211 (A): CB 18.119 18.119 18.147 -0.028 RESID 211 (A): H 8.108 8.108 8.026 0.082 RESID 219 (P): HA 4.438 4.438 4.487 -0.049 RESID 219 (P): C 176.795 176.795 176.214 0.581 RESID 219 (P): CA 62.941 62.941 62.811 0.130 RESID 219 (P): CB 31.968 31.968 32.187 -0.219 RESID 220 (V): N 120.453 120.453 123.583 -3.130 RESID 220 (V): HA 4.106 4.106 4.208 -0.102 RESID 220 (V): C 175.889 175.889 175.726 0.163 RESID 220 (V): CA 62.035 62.035 62.176 -0.141 RESID 220 (V): CB 32.842 32.842 32.698 0.144 RESID 220 (V): H 8.188 8.188 8.267 -0.079 RESID 221 (E): N 126.286 126.286 128.678 -2.392 RESID 221 (E): HA 4.624 4.624 4.671 -0.047 RESID 221 (E): C 174.647 174.647 174.653 -0.006 RESID 221 (E): CA 54.194 54.194 54.189 0.005 RESID 221 (E): CB 29.494 29.494 30.981 -1.487 RESID 221 (E): H 8.473 8.473 8.610 -0.137 RESID 222 (P): HA 4.399 4.399 4.518 -0.119 RESID 222 (P): C 177.800 177.800 176.781 1.019 RESID 222 (P): CA 63.817 63.817 62.318 1.499 RESID 222 (P): CB 31.940 31.940 32.763 -0.823 RESID 223 (G): N 109.659 109.659 109.215 0.444 RESID 223 (G): C 174.876 174.876 174.352 0.524 RESID 223 (G): CA 45.329 45.329 44.759 0.570 RESID 223 (G): H 8.537 8.537 8.436 0.101 RESID 224 (G): N 108.910 108.910 110.532 -1.622 RESID 224 (G): C 173.972 173.972 173.668 0.304 RESID 224 (G): CA 45.186 45.186 45.464 -0.278 RESID 224 (G): H 8.257 8.257 7.649 0.608 RESID 225 (L): N 121.779 121.779 122.958 -1.179 RESID 225 (L): HA 4.362 4.362 4.741 -0.379 RESID 225 (L): C 176.883 176.883 176.143 0.740 RESID 225 (L): CA 54.765 54.765 55.288 -0.522 RESID 225 (L): CB 42.492 42.492 42.286 0.206 RESID 225 (L): H 8.109 8.109 7.934 0.175 N HA C CA CB H RESID 104 (P): ----- -0.188 0.798 0.281 1.667 ----- RESID 105 (E): -5.029 0.090 0.185 0.481 1.054 -0.163 RESID 106 (E): -2.996 -0.255 -0.573 2.377 2.386 0.730 RESID 107 (L): -1.808 0.360 -1.506 -0.540 1.366 0.604 RESID 108 (E): -9.713 -0.798 -1.045 -1.001 -0.080 -0.628 RESID 109 (L): -5.784 -0.012 0.930 -0.891 0.730 -1.017 RESID 110 (A): -2.464 -0.182 -0.314 0.150 0.863 -0.379 RESID 111 (L): -4.285 -0.103 -0.384 0.147 2.159 -0.617 RESID 112 (Q): 0.119 0.038 -0.384 0.821 2.021 0.039 RESID 113 (D): 3.983 0.011 -0.034 0.663 -0.360 0.537 RESID 114 (G): 1.103 ----- -0.290 0.610 ----- 0.506 RESID 115 (Q): -1.064 0.116 0.049 -0.185 0.763 0.026 RESID 116 (R): 1.388 0.353 0.072 0.883 0.686 0.167 RESID 117 (C): -3.478 0.266 -1.467 -0.632 0.373 0.139 RESID 118 (V): -7.003 -0.407 -0.325 0.657 -0.013 -0.363 RESID 119 (R): 1.311 -0.039 -0.237 0.196 0.129 -0.048 RESID 120 (A): 2.458 -0.231 1.562 1.023 -1.403 -0.074 RESID 121 (R): -0.232 -0.025 -0.780 -1.331 0.038 0.910 RESID 122 (L): 7.046 -0.247 -0.712 0.626 -1.200 0.153 RESID 123 (S): -3.504 0.269 0.231 -0.598 -0.363 -0.142 RESID 124 (L): -3.585 0.261 -0.507 -1.058 1.167 0.660 RESID 125 (T): -0.416 -0.131 -0.920 -0.384 0.785 -0.902 RESID 126 (E): -2.162 -0.681 0.192 1.648 0.047 -0.219 RESID 127 (G): 2.834 ----- 0.520 -0.120 ----- -0.443 RESID 128 (L): 2.037 -0.328 0.120 0.999 -0.702 -0.038 RESID 129 (S): -3.262 0.260 -0.954 -0.603 1.287 -0.172 RESID 130 (W): -2.726 0.360 -2.660 1.064 1.611 0.577 RESID 131 (G): -0.075 ----- -2.678 -0.264 ----- -0.596 RESID 132 (P): ----- -0.646 0.305 -1.024 4.176 ----- RESID 133 (F): -5.310 0.180 -0.551 -1.028 0.361 0.335 RESID 134 (Y): 3.157 0.088 -1.088 0.087 -2.178 0.215 RESID 135 (G): 2.464 ----- -0.607 -0.036 ----- -0.359 RESID 136 (S): -2.970 -0.406 -0.570 -0.221 -1.015 0.449 RESID 137 (I): -0.091 0.284 0.429 -0.218 -0.271 -0.048 RESID 138 (Q): -1.623 0.203 -0.251 -0.736 2.336 0.151 RESID 139 (T): -4.038 0.464 0.210 -1.254 1.802 -0.076 RESID 140 (R): -2.764 0.021 0.285 0.934 2.171 0.415 RESID 141 (A): -0.616 0.194 1.729 1.374 0.782 0.277 RESID 142 (L): -1.558 -0.078 0.993 1.349 -0.548 0.462 RESID 143 (S): -5.126 0.084 0.251 -0.980 0.486 -0.027 RESID 144 (P): ----- -0.252 0.794 1.743 -0.368 ----- RESID 145 (E): 0.229 -0.150 -0.025 -0.026 -0.371 -0.007 RESID 146 (R): -0.440 -0.133 -0.916 0.890 -1.992 0.184 RESID 149 (P): ----- 0.047 0.967 0.117 0.020 ----- RESID 150 (G): 0.729 ----- -1.542 0.088 ----- 0.501 RESID 151 (P): ----- -0.010 1.695 -0.134 2.489 ----- RESID 152 (A): 1.737 0.067 -0.104 0.438 -0.332 0.407 RESID 153 (V): -3.472 0.587 0.589 -1.500 2.180 -0.289 RESID 154 (T): -6.578 -0.148 -0.683 -0.113 0.314 0.876 RESID 155 (L): 3.026 -0.407 -1.670 0.223 0.626 0.190 RESID 156 (M): 6.779 0.059 -0.540 0.674 -0.788 0.018 RESID 157 (V): -3.051 0.176 0.055 -0.522 2.485 -0.762 RESID 158 (D): 1.272 0.056 -0.250 0.052 0.309 0.170 RESID 159 (E): -1.220 -0.204 0.294 0.846 -0.068 -0.110 RESID 160 (S): 1.291 -0.159 -0.505 1.220 0.332 -0.162 RESID 161 (C): -0.078 -0.015 0.656 -0.038 -1.201 0.131 RESID 162 (W): 3.886 -0.134 0.464 0.680 0.248 -0.613 RESID 163 (L): 0.180 -0.150 1.880 0.261 0.723 0.012 RESID 164 (R): 1.011 -0.388 -0.713 1.826 -0.392 -0.188 RESID 165 (M): -2.863 -0.153 -0.156 0.210 -0.406 0.253 RESID 166 (L): -1.853 -0.136 -0.232 -0.430 0.546 -0.609 RESID 167 (P): ----- 0.045 -0.215 0.059 -0.618 ----- RESID 168 (Q): -0.587 0.434 1.839 -1.317 -0.280 0.074 RESID 169 (V): -0.888 0.303 1.886 0.419 -0.516 0.158 RESID 170 (L): -1.336 -0.048 1.745 1.158 1.278 -0.186 RESID 171 (T): -3.590 0.377 -0.804 -1.806 0.789 -0.386 RESID 172 (E): -2.229 -0.389 0.850 1.014 0.856 -0.008 RESID 173 (E): -2.366 -0.166 -0.434 0.753 -0.304 -0.015 RESID 174 (A): -3.031 -0.230 -0.429 -0.186 0.473 -0.470 RESID 175 (A): 1.044 -0.236 0.127 -0.149 2.339 -0.283 RESID 176 (N): -5.201 -0.031 1.859 -2.948 -1.194 0.375 RESID 177 (S): -5.810 0.241 1.303 0.130 -0.051 0.548 RESID 178 (E): -3.180 0.509 -0.471 -0.238 0.553 0.168 RESID 179 (I): -1.479 0.195 -1.740 -0.293 2.083 -0.731 RESID 180 (Y): -3.600 -0.049 -1.502 -0.522 0.048 -0.738 RESID 181 (R): -2.381 0.087 0.421 0.198 1.048 0.103 RESID 182 (K): 3.045 0.043 0.867 -0.055 0.871 0.200 RESID 183 (D): 0.157 -0.152 -0.292 1.071 -1.107 0.579 RESID 184 (D): 0.172 0.108 -0.612 -0.761 -0.289 -0.016 RESID 185 (A): 4.358 -0.066 -0.535 0.364 0.973 0.691 RESID 186 (L): -3.640 0.245 -0.083 -0.732 0.867 0.048 RESID 187 (W): -2.731 -0.033 -1.056 -0.607 -0.299 -0.667 RESID 188 (C): -2.693 0.132 -0.889 -1.512 0.258 -0.146 RESID 189 (R): -0.989 0.375 -0.109 -0.350 2.198 0.082 RESID 190 (V): 2.403 -0.160 2.141 1.247 1.991 0.003 RESID 191 (T): -3.041 0.082 -0.240 -1.266 -0.145 0.220 RESID 192 (K): -0.110 0.079 -2.780 1.396 1.808 -0.119 RESID 193 (V): -7.417 -0.242 0.679 1.575 0.538 -0.396 RESID 194 (V): -1.455 -0.057 -0.644 0.685 -0.805 -0.062 RESID 195 (P): ----- -0.157 -0.419 -0.186 -0.475 ----- RESID 196 (S): -1.905 -0.694 0.244 0.661 -0.683 0.022 RESID 197 (G): 0.722 ----- 0.166 0.132 ----- -0.388 RESID 198 (G): 1.251 ----- -0.617 0.398 ----- 1.201 RESID 199 (L): -0.936 -0.306 0.731 0.868 -1.240 -0.308 RESID 200 (L): 2.798 0.164 0.887 1.705 -0.341 -0.092 RESID 201 (Y): 3.863 -0.007 0.951 0.889 0.362 0.892 RESID 202 (V): 5.412 0.814 -2.943 -3.010 4.008 0.772 RESID 203 (R): -1.938 -0.391 0.897 0.380 1.561 -0.548 RESID 204 (L): -1.940 -0.215 -1.307 1.167 -1.518 0.583 RESID 205 (V): -0.159 0.066 0.567 0.124 1.025 0.765 RESID 206 (T): -7.730 -0.112 0.622 -0.277 1.148 0.155 RESID 207 (E): -4.188 -0.036 ----- -0.153 0.073 -0.162 RESID 210 (G): ----- ----- -0.412 0.134 ----- ----- RESID 211 (A): 4.435 0.399 ----- -1.346 -0.028 0.082 RESID 219 (P): ----- -0.049 0.581 0.130 -0.219 ----- RESID 220 (V): -3.130 -0.102 0.163 -0.141 0.144 -0.079 RESID 221 (E): -2.392 -0.047 -0.006 0.005 -1.487 -0.137 RESID 222 (P): ----- -0.119 1.019 1.499 -0.823 ----- RESID 223 (G): 0.444 ----- 0.524 0.570 ----- 0.101 RESID 224 (G): -1.622 ----- 0.304 -0.278 ----- 0.608 RESID 225 (L): -1.179 -0.379 0.740 -0.522 0.206 0.175 DATA CS_STAT_INFO N RMS: 3.276 ppm Count: 102 Average Difference: 1.084 +/- 3.107 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 120 Average Difference: -0.005 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 110 Average Difference: 0.069 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 112 Average Difference: -0.089 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 102 Average Difference: -0.439 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 102 Average Difference: -0.034 +/- 0.432 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 119.715 1.974 RESID 101 (W): HA 4.939 4.939 5.045 -0.106 RESID 101 (W): C 175.716 175.716 174.952 0.764 RESID 101 (W): CA 56.771 56.771 54.874 1.897 RESID 101 (W): CB 29.973 29.973 29.520 0.453 RESID 101 (W): H 8.581 8.581 7.847 0.734 RESID 104 (P): HA 4.226 4.226 4.474 -0.248 RESID 104 (P): C 177.413 177.413 176.926 0.487 RESID 104 (P): CA 62.522 62.522 61.800 0.722 RESID 104 (P): CB 32.719 32.719 32.882 -0.163 RESID 105 (E): N 119.946 119.946 120.400 -0.454 RESID 105 (E): HA 4.149 4.149 4.324 -0.175 RESID 105 (E): C 177.649 177.649 176.237 1.412 RESID 105 (E): CA 58.786 58.786 57.875 0.911 RESID 105 (E): CB 29.973 29.973 28.716 1.257 RESID 105 (E): H 8.673 8.673 8.697 -0.024 RESID 106 (E): N 116.207 116.207 118.560 -2.353 RESID 106 (E): HA 4.052 4.052 4.330 -0.278 RESID 106 (E): C 174.918 174.918 175.385 -0.467 RESID 106 (E): CA 59.459 59.459 57.562 1.897 RESID 106 (E): CB 32.021 32.021 29.808 2.212 RESID 106 (E): H 9.385 9.385 8.695 0.690 RESID 107 (L): N 117.569 117.569 117.952 -0.383 RESID 107 (L): HA 5.163 5.163 5.108 0.055 RESID 107 (L): C 174.044 174.044 175.290 -1.246 RESID 107 (L): CA 52.618 52.618 53.455 -0.836 RESID 107 (L): CB 46.059 46.059 45.804 0.255 RESID 107 (L): H 7.713 7.713 7.553 0.160 RESID 108 (E): N 115.925 115.925 120.159 -4.234 RESID 108 (E): HA 4.045 4.045 4.684 -0.639 RESID 108 (E): C 173.046 173.046 173.857 -0.811 RESID 108 (E): CA 53.654 53.654 54.706 -1.052 RESID 108 (E): CB 32.770 32.770 33.828 -1.058 RESID 108 (E): H 8.756 8.756 9.065 -0.309 RESID 109 (L): N 123.332 123.332 128.442 -5.110 RESID 109 (L): HA 4.394 4.394 4.655 -0.261 RESID 109 (L): C 175.840 175.840 175.426 0.414 RESID 109 (L): CA 52.430 52.430 53.428 -0.998 RESID 109 (L): CB 41.969 41.969 40.436 1.533 RESID 109 (L): H 7.578 7.578 7.959 -0.381 RESID 110 (A): N 128.901 128.901 130.514 -1.613 RESID 110 (A): HA 4.503 4.503 4.653 -0.150 RESID 110 (A): C 175.118 175.118 175.189 -0.071 RESID 110 (A): CA 50.489 50.489 50.067 0.422 RESID 110 (A): CB 21.980 21.980 22.396 -0.416 RESID 110 (A): H 8.682 8.682 8.707 -0.025 RESID 111 (L): N 121.899 121.899 122.048 -0.149 RESID 111 (L): HA 4.912 4.912 5.279 -0.367 RESID 111 (L): C 176.659 176.659 176.652 0.007 RESID 111 (L): CA 53.987 53.987 53.244 0.743 RESID 111 (L): CB 44.021 44.021 42.054 1.967 RESID 111 (L): H 8.152 8.152 8.546 -0.394 RESID 112 (Q): N 124.125 124.125 122.243 1.882 RESID 112 (Q): HA 4.516 4.516 4.547 -0.031 RESID 112 (Q): C 175.433 175.433 176.076 -0.643 RESID 112 (Q): CA 55.219 55.219 54.465 0.754 RESID 112 (Q): CB 31.022 31.022 30.308 0.714 RESID 112 (Q): H 8.824 8.824 8.045 0.779 RESID 113 (D): N 128.737 128.737 126.397 2.340 RESID 113 (D): HA 4.300 4.300 4.270 0.030 RESID 113 (D): C 176.072 176.072 175.710 0.362 RESID 113 (D): CA 55.627 55.627 55.107 0.520 RESID 113 (D): CB 39.773 39.773 40.386 -0.613 RESID 113 (D): H 9.515 9.515 9.150 0.365 RESID 114 (G): N 103.271 103.271 104.069 -0.798 RESID 114 (G): C 173.692 173.692 174.114 -0.422 RESID 114 (G): CA 45.514 45.514 44.897 0.617 RESID 114 (G): H 8.530 8.530 8.167 0.363 RESID 115 (Q): N 119.635 119.635 120.767 -1.132 RESID 115 (Q): HA 4.649 4.649 4.281 0.368 RESID 115 (Q): C 175.094 175.094 175.387 -0.293 RESID 115 (Q): CA 53.785 53.785 55.268 -1.483 RESID 115 (Q): CB 31.045 31.045 29.841 1.204 RESID 115 (Q): H 7.842 7.842 7.902 -0.060 RESID 116 (R): N 124.694 124.694 125.876 -1.182 RESID 116 (R): HA 4.718 4.718 4.423 0.295 RESID 116 (R): C 175.702 175.702 175.914 -0.212 RESID 116 (R): CA 56.621 56.621 55.244 1.377 RESID 116 (R): CB 30.348 30.348 28.858 1.490 RESID 116 (R): H 8.727 8.727 8.571 0.156 RESID 117 (C): N 121.704 121.704 120.376 1.328 RESID 117 (C): HA 4.950 4.950 4.766 0.184 RESID 117 (C): C 171.624 171.624 173.172 -1.548 RESID 117 (C): CA 56.249 56.249 56.221 0.028 RESID 117 (C): CB 30.804 30.804 31.516 -0.712 RESID 117 (C): H 8.893 8.893 8.476 0.417 RESID 118 (V): N 120.210 120.210 125.282 -5.072 RESID 118 (V): HA 4.562 4.562 4.168 0.394 RESID 118 (V): C 174.374 174.374 175.263 -0.889 RESID 118 (V): CA 61.711 61.711 61.913 -0.203 RESID 118 (V): CB 33.294 33.294 31.845 1.449 RESID 118 (V): H 8.236 8.236 8.756 -0.520 RESID 119 (R): N 127.170 127.170 126.854 0.316 RESID 119 (R): HA 5.185 5.185 5.211 -0.026 RESID 119 (R): C 174.449 174.449 174.895 -0.446 RESID 119 (R): CA 53.298 53.298 53.258 0.040 RESID 119 (R): CB 35.028 35.028 33.920 1.108 RESID 119 (R): H 9.065 9.065 8.983 0.082 RESID 120 (A): N 125.495 125.495 125.250 0.245 RESID 120 (A): HA 4.552 4.552 4.685 -0.133 RESID 120 (A): C 178.901 178.901 177.006 1.895 RESID 120 (A): CA 52.523 52.523 51.879 0.644 RESID 120 (A): CB 18.751 18.751 19.563 -0.812 RESID 120 (A): H 8.799 8.799 9.001 -0.202 RESID 121 (R): N 125.858 125.858 126.946 -1.088 RESID 121 (R): HA 4.170 4.170 4.289 -0.119 RESID 121 (R): C 175.255 175.255 176.314 -1.059 RESID 121 (R): CA 57.952 57.952 58.397 -0.445 RESID 121 (R): CB 31.133 31.133 31.059 0.074 RESID 121 (R): H 9.321 9.321 8.484 0.837 RESID 122 (L): N 118.332 118.332 120.030 -1.698 RESID 122 (L): HA 4.582 4.582 4.700 -0.118 RESID 122 (L): C 174.106 174.106 175.847 -1.741 RESID 122 (L): CA 53.163 53.163 53.147 0.016 RESID 122 (L): CB 43.568 43.568 44.474 -0.906 RESID 122 (L): H 7.687 7.687 7.903 -0.216 RESID 123 (S): N 112.317 112.317 116.495 -4.178 RESID 123 (S): HA 4.765 4.765 4.619 0.146 RESID 123 (S): C 174.796 174.796 174.699 0.097 RESID 123 (S): CA 58.708 58.708 59.051 -0.343 RESID 123 (S): CB 63.021 63.021 63.567 -0.546 RESID 123 (S): H 8.177 8.177 8.384 -0.207 RESID 124 (L): N 125.721 125.721 128.868 -3.147 RESID 124 (L): HA 4.740 4.740 4.543 0.197 RESID 124 (L): C 176.310 176.310 176.473 -0.163 RESID 124 (L): CA 53.137 53.137 54.154 -1.017 RESID 124 (L): CB 43.051 43.051 41.918 1.133 RESID 124 (L): H 9.345 9.345 8.456 0.889 RESID 125 (T): N 113.632 113.632 114.069 -0.437 RESID 125 (T): HA 4.234 4.234 4.517 -0.283 RESID 125 (T): C 173.231 173.231 174.175 -0.944 RESID 125 (T): CA 60.434 60.434 60.506 -0.072 RESID 125 (T): CB 70.534 70.534 69.982 0.552 RESID 125 (T): H 7.415 7.415 8.317 -0.902 RESID 126 (E): N 121.126 121.126 124.159 -3.033 RESID 126 (E): HA 3.449 3.449 3.933 -0.484 RESID 126 (E): C 177.541 177.541 177.177 0.364 RESID 126 (E): CA 58.258 58.258 57.076 1.182 RESID 126 (E): CB 29.257 29.257 29.464 -0.207 RESID 126 (E): H 8.252 8.252 8.692 -0.440 RESID 127 (G): N 114.185 114.185 110.864 3.321 RESID 127 (G): C 174.618 174.618 174.058 0.560 RESID 127 (G): CA 44.839 44.839 44.744 0.095 RESID 127 (G): H 8.747 8.747 8.473 0.274 RESID 128 (L): N 125.575 125.575 123.556 2.019 RESID 128 (L): HA 4.002 4.002 4.314 -0.312 RESID 128 (L): C 175.097 175.097 175.043 0.054 RESID 128 (L): CA 56.743 56.743 55.968 0.775 RESID 128 (L): CB 41.777 41.777 42.485 -0.708 RESID 128 (L): H 7.386 7.386 7.590 -0.204 RESID 129 (S): N 117.876 117.876 119.694 -1.818 RESID 129 (S): HA 5.632 5.632 5.454 0.178 RESID 129 (S): C 172.463 172.463 173.145 -0.682 RESID 129 (S): CA 56.679 56.679 57.222 -0.543 RESID 129 (S): CB 67.201 67.201 65.967 1.234 RESID 129 (S): H 7.844 7.844 7.857 -0.013 RESID 130 (W): N 121.053 121.053 123.457 -2.404 RESID 130 (W): HA 5.277 5.277 4.946 0.331 RESID 130 (W): C 173.949 173.949 176.353 -2.404 RESID 130 (W): CA 58.001 58.001 56.730 1.272 RESID 130 (W): CB 32.937 32.937 31.489 1.448 RESID 130 (W): H 9.715 9.715 9.168 0.547 RESID 131 (G): N 109.234 109.234 108.273 0.961 RESID 131 (G): C 169.780 169.780 172.117 -2.337 RESID 131 (G): CA 43.517 43.517 43.611 -0.094 RESID 131 (G): H 8.040 8.040 8.503 -0.463 RESID 132 (P): HA 2.708 2.708 3.483 -0.775 RESID 132 (P): C 175.245 175.245 174.955 0.290 RESID 132 (P): CA 60.742 60.742 61.576 -0.834 RESID 132 (P): CB 35.037 35.037 30.967 4.070 RESID 133 (F): N 118.611 118.611 123.700 -5.089 RESID 133 (F): HA 4.556 4.556 4.437 0.119 RESID 133 (F): C 174.561 174.561 175.275 -0.714 RESID 133 (F): CA 55.647 55.647 56.717 -1.070 RESID 133 (F): CB 41.031 41.031 41.016 0.015 RESID 133 (F): H 8.854 8.854 8.538 0.316 RESID 134 (Y): N 122.925 122.925 121.291 1.634 RESID 134 (Y): HA 4.753 4.753 4.536 0.217 RESID 134 (Y): C 175.261 175.261 176.273 -1.012 RESID 134 (Y): CA 58.290 58.290 58.387 -0.097 RESID 134 (Y): CB 38.154 38.154 39.070 -0.916 RESID 134 (Y): H 8.735 8.735 8.706 0.029 RESID 135 (G): N 111.845 111.845 111.618 0.227 RESID 135 (G): C 171.876 171.876 172.014 -0.138 RESID 135 (G): CA 44.964 44.964 45.025 -0.061 RESID 135 (G): H 7.892 7.892 8.076 -0.184 RESID 136 (S): N 111.553 111.553 115.066 -3.513 RESID 136 (S): HA 4.603 4.603 4.965 -0.362 RESID 136 (S): C 171.887 171.887 173.073 -1.186 RESID 136 (S): CA 57.276 57.276 57.464 -0.188 RESID 136 (S): CB 65.882 65.882 66.989 -1.107 RESID 136 (S): H 8.719 8.719 8.234 0.485 RESID 137 (I): N 122.010 122.010 122.155 -0.145 RESID 137 (I): HA 4.559 4.559 4.519 0.040 RESID 137 (I): C 175.751 175.751 175.356 0.395 RESID 137 (I): CA 60.788 60.788 60.141 0.647 RESID 137 (I): CB 39.372 39.372 40.299 -0.927 RESID 137 (I): H 8.609 8.609 8.668 -0.059 RESID 138 (Q): N 127.192 127.192 127.973 -0.781 RESID 138 (Q): HA 4.686 4.686 4.453 0.233 RESID 138 (Q): C 175.218 175.218 175.507 -0.289 RESID 138 (Q): CA 54.394 54.394 54.564 -0.170 RESID 138 (Q): CB 31.463 31.463 27.513 3.950 RESID 138 (Q): H 8.897 8.897 8.628 0.269 RESID 139 (T): N 118.272 118.272 115.798 2.474 RESID 139 (T): HA 4.822 4.822 4.383 0.439 RESID 139 (T): C 174.453 174.453 175.322 -0.869 RESID 139 (T): CA 61.273 61.273 62.056 -0.783 RESID 139 (T): CB 69.879 69.879 69.685 0.194 RESID 139 (T): H 8.614 8.614 7.876 0.738 RESID 140 (R): N 125.609 125.609 120.457 5.152 RESID 140 (R): HA 4.368 4.368 3.955 0.413 RESID 140 (R): C 175.791 175.791 175.280 0.511 RESID 140 (R): CA 56.130 56.130 56.617 -0.487 RESID 140 (R): CB 31.394 31.394 28.012 3.382 RESID 140 (R): H 8.427 8.427 8.690 -0.263 RESID 141 (A): N 126.259 126.259 122.091 4.168 RESID 141 (A): HA 4.321 4.321 4.312 0.009 RESID 141 (A): C 177.438 177.438 176.240 1.198 RESID 141 (A): CA 52.549 52.549 51.738 0.811 RESID 141 (A): CB 19.065 19.065 18.852 0.213 RESID 141 (A): H 8.514 8.514 8.138 0.376 RESID 142 (L): N 121.708 121.708 125.955 -4.247 RESID 142 (L): HA 4.366 4.366 4.620 -0.254 RESID 142 (L): C 177.090 177.090 176.529 0.561 RESID 142 (L): CA 54.990 54.990 54.554 0.436 RESID 142 (L): CB 42.582 42.582 43.254 -0.672 RESID 142 (L): H 8.197 8.197 8.158 0.039 RESID 143 (S): N 118.236 118.236 123.513 -5.277 RESID 143 (S): HA 4.845 4.845 4.708 0.137 RESID 143 (S): C 173.493 173.493 172.976 0.517 RESID 143 (S): CA 55.931 55.931 57.544 -1.613 RESID 143 (S): CB 64.046 64.046 63.122 0.924 RESID 143 (S): H 8.418 8.418 8.541 -0.123 RESID 144 (P): HA 4.425 4.425 4.551 -0.126 RESID 144 (P): C 177.228 177.228 176.634 0.594 RESID 144 (P): CA 64.026 64.026 62.686 1.340 RESID 144 (P): CB 32.005 32.005 32.092 -0.087 RESID 145 (E): N 118.249 118.249 117.433 0.816 RESID 145 (E): HA 4.264 4.264 4.350 -0.086 RESID 145 (E): C 176.258 176.258 175.672 0.586 RESID 145 (E): CA 57.105 57.105 56.036 1.069 RESID 145 (E): CB 29.558 29.558 29.142 0.416 RESID 145 (E): H 8.479 8.479 8.399 0.080 RESID 146 (R): N 119.556 119.556 120.635 -1.079 RESID 146 (R): HA 4.357 4.357 4.387 -0.030 RESID 146 (R): C 175.537 175.537 176.214 -0.677 RESID 146 (R): CA 55.963 55.963 55.644 0.319 RESID 146 (R): CB 29.289 29.289 30.610 -1.321 RESID 146 (R): H 7.814 7.814 7.691 0.123 RESID 149 (P): HA 4.467 4.467 4.383 0.084 RESID 149 (P): C 177.074 177.074 177.029 0.045 RESID 149 (P): CA 63.412 63.412 63.485 -0.073 RESID 149 (P): CB 32.238 32.238 32.203 0.035 RESID 150 (G): N 108.783 108.783 106.024 2.759 RESID 150 (G): C 171.221 171.221 171.882 -0.661 RESID 150 (G): CA 44.560 44.560 45.010 -0.450 RESID 150 (G): H 8.139 8.139 7.744 0.395 RESID 151 (P): HA 4.481 4.481 4.482 -0.001 RESID 151 (P): C 176.909 176.909 175.751 1.158 RESID 151 (P): CA 62.663 62.663 63.153 -0.490 RESID 151 (P): CB 32.428 32.428 30.929 1.499 RESID 152 (A): N 124.176 124.176 127.677 -3.501 RESID 152 (A): HA 4.250 4.250 4.219 0.031 RESID 152 (A): C 177.242 177.242 177.378 -0.136 RESID 152 (A): CA 53.534 53.534 53.576 -0.042 RESID 152 (A): CB 19.332 19.332 19.462 -0.130 RESID 152 (A): H 8.638 8.638 8.258 0.380 RESID 153 (V): N 116.171 116.171 118.774 -2.603 RESID 153 (V): HA 4.906 4.906 4.092 0.814 RESID 153 (V): C 175.243 175.243 175.516 -0.273 RESID 153 (V): CA 60.323 60.323 62.865 -2.542 RESID 153 (V): CB 34.073 34.073 31.597 2.476 RESID 153 (V): H 7.655 7.655 7.780 -0.125 RESID 154 (T): N 117.976 117.976 119.585 -1.609 RESID 154 (T): HA 4.547 4.547 4.510 0.037 RESID 154 (T): C 172.201 172.201 172.464 -0.263 RESID 154 (T): CA 60.572 60.572 59.734 0.838 RESID 154 (T): CB 71.880 71.880 70.786 1.094 RESID 154 (T): H 8.834 8.834 8.189 0.645 RESID 155 (L): N 125.573 125.573 119.486 6.087 RESID 155 (L): HA 4.435 4.435 5.139 -0.704 RESID 155 (L): C 174.919 174.919 176.764 -1.845 RESID 155 (L): CA 54.200 54.200 53.490 0.710 RESID 155 (L): CB 43.344 43.344 43.250 0.094 RESID 155 (L): H 8.725 8.725 8.486 0.239 RESID 156 (M): N 129.631 129.631 120.499 9.132 RESID 156 (M): HA 4.831 4.831 4.942 -0.111 RESID 156 (M): C 174.332 174.332 174.425 -0.093 RESID 156 (M): CA 54.277 54.277 54.536 -0.259 RESID 156 (M): CB 30.842 30.842 32.181 -1.339 RESID 156 (M): H 9.046 9.046 9.222 -0.176 RESID 157 (V): N 114.943 114.943 117.181 -2.238 RESID 157 (V): HA 4.781 4.781 4.495 0.286 RESID 157 (V): C 175.150 175.150 174.276 0.874 RESID 157 (V): CA 58.419 58.419 59.914 -1.495 RESID 157 (V): CB 36.266 36.266 34.609 1.657 RESID 157 (V): H 7.392 7.392 7.777 -0.385 RESID 158 (D): N 121.797 121.797 121.405 0.392 RESID 158 (D): HA 4.490 4.490 4.667 -0.177 RESID 158 (D): C 177.393 177.393 177.397 -0.004 RESID 158 (D): CA 55.171 55.171 53.840 1.331 RESID 158 (D): CB 42.484 42.484 42.526 -0.042 RESID 158 (D): H 8.917 8.917 8.818 0.099 RESID 159 (E): N 122.457 122.457 122.006 0.451 RESID 159 (E): HA 3.867 3.867 4.058 -0.191 RESID 159 (E): C 177.007 177.007 177.340 -0.333 RESID 159 (E): CA 59.472 59.472 58.395 1.077 RESID 159 (E): CB 29.512 29.512 29.634 -0.122 RESID 159 (E): H 8.778 8.778 8.802 -0.024 RESID 160 (S): N 111.958 111.958 113.981 -2.023 RESID 160 (S): HA 4.369 4.369 4.343 0.026 RESID 160 (S): C 174.257 174.257 174.629 -0.372 RESID 160 (S): CA 58.486 58.486 59.356 -0.870 RESID 160 (S): CB 63.796 63.796 63.609 0.187 RESID 160 (S): H 8.346 8.346 8.811 -0.465 RESID 161 (C): N 124.230 124.230 123.667 0.563 RESID 161 (C): HA 4.325 4.325 4.486 -0.161 RESID 161 (C): C 177.266 177.266 175.743 1.523 RESID 161 (C): CA 59.255 59.255 58.235 1.020 RESID 161 (C): CB 27.776 27.776 27.470 0.306 RESID 161 (C): H 7.860 7.860 7.826 0.034 RESID 162 (W): N 132.216 132.216 127.902 4.314 RESID 162 (W): HA 4.261 4.261 4.333 -0.072 RESID 162 (W): C 176.655 176.655 176.462 0.193 RESID 162 (W): CA 59.570 59.570 58.831 0.739 RESID 162 (W): CB 27.763 27.763 27.241 0.522 RESID 162 (W): H 8.297 8.297 8.696 -0.399 RESID 163 (L): N 118.647 118.647 120.280 -1.633 RESID 163 (L): HA 3.156 3.156 3.169 -0.013 RESID 163 (L): C 179.052 179.052 178.860 0.192 RESID 163 (L): CA 56.800 56.800 56.725 0.075 RESID 163 (L): CB 41.697 41.697 40.337 1.360 RESID 163 (L): H 6.557 6.557 6.885 -0.328 RESID 164 (R): N 114.192 114.192 114.900 -0.708 RESID 164 (R): HA 3.842 3.842 4.186 -0.344 RESID 164 (R): C 176.507 176.507 176.984 -0.477 RESID 164 (R): CA 58.043 58.043 57.209 0.834 RESID 164 (R): CB 30.289 30.289 29.980 0.309 RESID 164 (R): H 7.380 7.380 7.555 -0.175 RESID 165 (M): N 115.197 115.197 117.900 -2.703 RESID 165 (M): HA 4.394 4.394 4.504 -0.110 RESID 165 (M): C 176.330 176.330 176.182 0.148 RESID 165 (M): CA 55.206 55.206 54.875 0.331 RESID 165 (M): CB 33.038 33.038 33.007 0.031 RESID 165 (M): H 7.893 7.893 7.761 0.132 RESID 166 (L): N 118.629 118.629 120.506 -1.877 RESID 166 (L): HA 4.432 4.432 4.540 -0.108 RESID 166 (L): C 174.419 174.419 174.824 -0.405 RESID 166 (L): CA 52.573 52.573 52.206 0.367 RESID 166 (L): CB 42.127 42.127 41.722 0.405 RESID 166 (L): H 6.970 6.970 7.198 -0.228 RESID 167 (P): HA 4.540 4.540 4.426 0.114 RESID 167 (P): C 175.900 175.900 176.209 -0.309 RESID 167 (P): CA 63.100 63.100 62.745 0.355 RESID 167 (P): CB 31.647 31.647 31.916 -0.270 RESID 168 (Q): N 122.538 122.538 123.367 -0.829 RESID 168 (Q): HA 5.512 5.512 4.970 0.542 RESID 168 (Q): C 177.666 177.666 175.802 1.864 RESID 168 (Q): CA 54.104 54.104 55.964 -1.860 RESID 168 (Q): CB 29.767 29.767 29.920 -0.153 RESID 168 (Q): H 8.520 8.520 8.527 -0.007 RESID 169 (V): N 116.078 116.078 119.583 -3.505 RESID 169 (V): HA 4.859 4.859 4.502 0.357 RESID 169 (V): C 176.343 176.343 174.761 1.582 RESID 169 (V): CA 58.940 58.940 60.331 -1.391 RESID 169 (V): CB 34.611 34.611 34.871 -0.260 RESID 169 (V): H 9.070 9.070 8.948 0.122 RESID 170 (L): N 118.127 118.127 122.133 -4.006 RESID 170 (L): HA 4.592 4.592 4.691 -0.099 RESID 170 (L): C 178.106 178.106 177.451 0.655 RESID 170 (L): CA 55.888 55.888 55.324 0.564 RESID 170 (L): CB 43.934 43.934 41.554 2.380 RESID 170 (L): H 8.616 8.616 8.762 -0.146 RESID 171 (T): N 106.822 106.822 112.241 -5.419 RESID 171 (T): HA 4.795 4.795 4.455 0.340 RESID 171 (T): C 174.293 174.293 175.081 -0.788 RESID 171 (T): CA 58.935 58.935 60.775 -1.840 RESID 171 (T): CB 71.215 71.215 69.727 1.488 RESID 171 (T): H 7.224 7.224 7.755 -0.531 RESID 172 (E): N 121.961 121.961 125.870 -3.909 RESID 172 (E): HA 3.836 3.836 4.000 -0.164 RESID 172 (E): C 178.898 178.898 177.790 1.108 RESID 172 (E): CA 59.547 59.547 59.053 0.494 RESID 172 (E): CB 29.759 29.759 29.097 0.662 RESID 172 (E): H 9.059 9.059 8.964 0.095 RESID 173 (E): N 117.271 117.271 119.167 -1.896 RESID 173 (E): HA 3.977 3.977 4.076 -0.099 RESID 173 (E): C 177.243 177.243 178.282 -1.039 RESID 173 (E): CA 59.538 59.538 58.490 1.048 RESID 173 (E): CB 29.077 29.077 29.612 -0.535 RESID 173 (E): H 8.683 8.683 8.502 0.181 RESID 174 (A): N 118.548 118.548 120.434 -1.886 RESID 174 (A): HA 4.151 4.151 4.285 -0.134 RESID 174 (A): C 177.191 177.191 177.313 -0.122 RESID 174 (A): CA 52.406 52.406 52.357 0.049 RESID 174 (A): CB 19.554 19.554 18.511 1.044 RESID 174 (A): H 7.246 7.246 7.561 -0.315 RESID 175 (A): N 121.587 121.587 120.842 0.745 RESID 175 (A): HA 4.277 4.277 4.416 -0.139 RESID 175 (A): C 176.928 176.928 176.555 0.373 RESID 175 (A): CA 51.969 51.969 51.672 0.297 RESID 175 (A): CB 21.709 21.709 19.996 1.713 RESID 175 (A): H 7.251 7.251 7.232 0.019 RESID 176 (N): N 115.090 115.090 116.874 -1.784 RESID 176 (N): HA 4.831 4.831 5.082 -0.251 RESID 176 (N): C 176.966 176.966 174.739 2.227 RESID 176 (N): CA 51.821 51.821 53.379 -1.558 RESID 176 (N): CB 38.915 38.915 41.985 -3.070 RESID 176 (N): H 8.906 8.906 9.006 -0.100 RESID 177 (S): N 108.922 108.922 114.143 -5.221 RESID 177 (S): HA 5.768 5.768 5.219 0.549 RESID 177 (S): C 174.000 174.000 172.305 1.695 RESID 177 (S): CA 57.727 57.727 57.947 -0.220 RESID 177 (S): CB 66.424 66.424 66.522 -0.097 RESID 177 (S): H 8.233 8.233 7.711 0.522 RESID 178 (E): N 119.202 119.202 121.253 -2.051 RESID 178 (E): HA 5.781 5.781 5.494 0.287 RESID 178 (E): C 174.864 174.864 175.266 -0.402 RESID 178 (E): CA 54.313 54.313 54.423 -0.110 RESID 178 (E): CB 33.502 33.502 33.459 0.043 RESID 178 (E): H 9.621 9.621 9.285 0.336 RESID 179 (I): N 122.055 122.055 120.923 1.132 RESID 179 (I): HA 5.569 5.569 5.391 0.178 RESID 179 (I): C 173.122 173.122 175.219 -2.097 RESID 179 (I): CA 59.640 59.640 58.542 1.097 RESID 179 (I): CB 40.847 40.847 38.659 2.188 RESID 179 (I): H 8.330 8.330 9.075 -0.745 RESID 180 (Y): N 122.320 122.320 124.024 -1.704 RESID 180 (Y): HA 5.146 5.146 5.156 -0.010 RESID 180 (Y): C 171.960 171.960 173.066 -1.106 RESID 180 (Y): CA 54.643 54.643 55.619 -0.976 RESID 180 (Y): CB 41.379 41.379 40.919 0.460 RESID 180 (Y): H 8.485 8.485 8.884 -0.399 RESID 181 (R): N 121.212 121.212 121.075 0.137 RESID 181 (R): HA 5.237 5.237 5.476 -0.239 RESID 181 (R): C 176.254 176.254 175.909 0.345 RESID 181 (R): CA 54.638 54.638 54.741 -0.103 RESID 181 (R): CB 32.537 32.537 32.512 0.025 RESID 181 (R): H 8.982 8.982 8.877 0.105 RESID 182 (K): N 127.593 127.593 124.246 3.347 RESID 182 (K): HA 4.527 4.527 4.524 0.003 RESID 182 (K): C 175.574 175.574 175.112 0.462 RESID 182 (K): CA 56.775 56.775 56.651 0.124 RESID 182 (K): CB 35.250 35.250 35.206 0.044 RESID 182 (K): H 9.295 9.295 9.129 0.166 RESID 183 (D): N 127.652 127.652 123.355 4.297 RESID 183 (D): HA 4.284 4.284 4.447 -0.163 RESID 183 (D): C 175.070 175.070 175.010 0.060 RESID 183 (D): CA 56.480 56.480 55.930 0.550 RESID 183 (D): CB 39.068 39.068 39.787 -0.719 RESID 183 (D): H 9.479 9.479 9.097 0.382 RESID 184 (D): N 115.373 115.373 117.329 -1.956 RESID 184 (D): HA 4.449 4.449 4.356 0.093 RESID 184 (D): C 174.163 174.163 173.993 0.170 RESID 184 (D): CA 55.076 55.076 54.819 0.257 RESID 184 (D): CB 40.167 40.167 40.433 -0.266 RESID 184 (D): H 8.835 8.835 8.539 0.296 RESID 185 (A): N 121.204 121.204 118.716 2.488 RESID 185 (A): HA 4.736 4.736 4.477 0.259 RESID 185 (A): C 174.769 174.769 174.660 0.109 RESID 185 (A): CA 50.953 50.953 51.442 -0.489 RESID 185 (A): CB 23.287 23.287 21.109 2.178 RESID 185 (A): H 7.907 7.907 7.309 0.598 RESID 186 (L): N 116.380 116.380 118.936 -2.556 RESID 186 (L): HA 5.202 5.202 5.326 -0.124 RESID 186 (L): C 175.730 175.730 175.871 -0.141 RESID 186 (L): CA 53.001 53.001 53.465 -0.464 RESID 186 (L): CB 44.217 44.217 44.330 -0.113 RESID 186 (L): H 8.700 8.700 8.376 0.324 RESID 187 (W): N 119.386 119.386 121.793 -2.407 RESID 187 (W): HA 4.899 4.899 5.071 -0.172 RESID 187 (W): C 173.711 173.711 175.254 -1.543 RESID 187 (W): CA 55.619 55.619 56.177 -0.558 RESID 187 (W): CB 32.305 32.305 32.083 0.222 RESID 187 (W): H 8.502 8.502 9.108 -0.606 RESID 188 (C): N 120.281 120.281 125.122 -4.841 RESID 188 (C): HA 5.980 5.980 5.526 0.454 RESID 188 (C): C 173.044 173.044 174.249 -1.205 RESID 188 (C): CA 55.965 55.965 57.762 -1.797 RESID 188 (C): CB 30.255 30.255 29.273 0.982 RESID 188 (C): H 9.296 9.296 9.671 -0.375 RESID 189 (R): N 127.412 127.412 127.937 -0.525 RESID 189 (R): HA 5.763 5.763 5.416 0.347 RESID 189 (R): C 174.909 174.909 174.859 0.050 RESID 189 (R): CA 53.595 53.595 54.105 -0.510 RESID 189 (R): CB 35.422 35.422 33.172 2.250 RESID 189 (R): H 9.656 9.656 9.508 0.148 RESID 190 (V): N 126.214 126.214 123.331 2.883 RESID 190 (V): HA 4.385 4.385 4.393 -0.008 RESID 190 (V): C 178.228 178.228 176.089 2.139 RESID 190 (V): CA 63.620 63.620 62.438 1.182 RESID 190 (V): CB 32.536 32.536 32.530 0.006 RESID 190 (V): H 9.007 9.007 8.832 0.175 RESID 191 (T): N 120.028 120.028 120.139 -0.111 RESID 191 (T): HA 4.405 4.405 4.534 -0.129 RESID 191 (T): C 174.280 174.280 175.080 -0.800 RESID 191 (T): CA 62.039 62.039 62.590 -0.551 RESID 191 (T): CB 68.849 68.849 70.216 -1.367 RESID 191 (T): H 8.978 8.978 8.493 0.485 RESID 192 (K): N 121.245 121.245 122.333 -1.088 RESID 192 (K): HA 4.611 4.611 4.569 0.042 RESID 192 (K): C 172.664 172.664 175.573 -2.909 RESID 192 (K): CA 54.687 54.687 54.726 -0.039 RESID 192 (K): CB 36.283 36.283 34.723 1.560 RESID 192 (K): H 7.601 7.601 7.531 0.070 RESID 193 (V): N 116.146 116.146 123.702 -7.556 RESID 193 (V): HA 4.072 4.072 4.556 -0.484 RESID 193 (V): C 177.044 177.044 176.435 0.609 RESID 193 (V): CA 63.908 63.908 62.667 1.241 RESID 193 (V): CB 31.718 31.718 31.821 -0.103 RESID 193 (V): H 8.041 8.041 8.442 -0.401 RESID 194 (V): N 129.003 129.003 128.925 0.078 RESID 194 (V): HA 4.651 4.651 4.495 0.156 RESID 194 (V): C 173.263 173.263 174.497 -1.234 RESID 194 (V): CA 58.747 58.747 59.960 -1.213 RESID 194 (V): CB 34.609 34.609 32.719 1.890 RESID 194 (V): H 8.061 8.061 8.612 -0.551 RESID 195 (P): HA 4.498 4.498 4.569 -0.071 RESID 195 (P): C 175.914 175.914 176.761 -0.847 RESID 195 (P): CA 61.990 61.990 62.220 -0.230 RESID 195 (P): CB 32.148 32.148 32.232 -0.084 RESID 196 (S): N 114.004 114.004 118.390 -4.386 RESID 196 (S): HA 3.441 3.441 4.325 -0.884 RESID 196 (S): C 176.302 176.302 175.855 0.447 RESID 196 (S): CA 60.396 60.396 59.486 0.910 RESID 196 (S): CB 62.734 62.734 62.538 0.196 RESID 196 (S): H 8.192 8.192 8.160 0.032 RESID 197 (G): N 116.467 116.467 114.636 1.831 RESID 197 (G): C 174.257 174.257 174.103 0.154 RESID 197 (G): CA 45.198 45.198 44.913 0.286 RESID 197 (G): H 8.741 8.741 9.283 -0.542 RESID 198 (G): N 109.849 109.849 108.139 1.710 RESID 198 (G): C 172.252 172.252 172.751 -0.499 RESID 198 (G): CA 44.867 44.867 43.436 1.431 RESID 198 (G): H 8.863 8.863 8.170 0.693 RESID 199 (L): N 121.635 121.635 119.958 1.677 RESID 199 (L): HA 4.696 4.696 5.320 -0.624 RESID 199 (L): C 177.634 177.634 177.160 0.474 RESID 199 (L): CA 55.030 55.030 53.800 1.230 RESID 199 (L): CB 42.253 42.253 44.188 -1.935 RESID 199 (L): H 8.058 8.058 8.277 -0.219 RESID 200 (L): N 121.810 121.810 116.497 5.313 RESID 200 (L): HA 4.930 4.930 4.969 -0.039 RESID 200 (L): C 175.286 175.286 174.618 0.668 RESID 200 (L): CA 54.772 54.772 53.992 0.779 RESID 200 (L): CB 44.270 44.270 45.237 -0.967 RESID 200 (L): H 7.405 7.405 7.760 -0.355 RESID 201 (Y): N 119.080 119.080 117.838 1.242 RESID 201 (Y): HA 4.757 4.757 4.790 -0.033 RESID 201 (Y): C 175.450 175.450 175.112 0.338 RESID 201 (Y): CA 57.667 57.667 56.559 1.108 RESID 201 (Y): CB 42.420 42.420 40.529 1.891 RESID 201 (Y): H 9.097 9.097 8.397 0.700 RESID 202 (V): N 126.404 126.404 122.447 3.957 RESID 202 (V): HA 5.288 5.288 4.753 0.535 RESID 202 (V): C 172.002 172.002 174.334 -2.332 RESID 202 (V): CA 58.901 58.901 60.300 -1.399 RESID 202 (V): CB 36.842 36.842 33.774 3.068 RESID 202 (V): H 9.190 9.190 8.894 0.296 RESID 203 (R): N 126.705 126.705 129.618 -2.913 RESID 203 (R): HA 5.182 5.182 5.567 -0.385 RESID 203 (R): C 175.399 175.399 174.888 0.511 RESID 203 (R): CA 53.671 53.671 54.202 -0.530 RESID 203 (R): CB 34.863 34.863 33.076 1.787 RESID 203 (R): H 8.172 8.172 9.150 -0.978 RESID 204 (L): N 124.736 124.736 126.097 -1.361 RESID 204 (L): HA 4.597 4.597 4.589 0.008 RESID 204 (L): C 175.703 175.703 176.458 -0.755 RESID 204 (L): CA 54.272 54.272 53.788 0.484 RESID 204 (L): CB 40.785 40.785 43.457 -2.672 RESID 204 (L): H 8.779 8.779 8.302 0.477 RESID 205 (V): N 126.242 126.242 124.735 1.507 RESID 205 (V): HA 4.100 4.100 3.935 0.165 RESID 205 (V): C 175.724 175.724 174.794 0.930 RESID 205 (V): CA 63.105 63.105 63.783 -0.678 RESID 205 (V): CB 32.380 32.380 32.074 0.306 RESID 205 (V): H 8.847 8.847 8.035 0.812 RESID 206 (T): N 117.425 117.425 125.952 -8.527 RESID 206 (T): HA 4.357 4.357 4.497 -0.140 RESID 206 (T): C 174.554 174.554 174.019 0.535 RESID 206 (T): CA 61.378 61.378 61.750 -0.372 RESID 206 (T): CB 69.877 69.877 69.399 0.478 RESID 206 (T): H 8.152 8.152 7.987 0.165 RESID 207 (E): N 123.543 123.543 127.893 -4.350 RESID 207 (E): HA 4.426 4.426 4.674 -0.248 RESID 207 (E): CA 54.564 54.564 53.823 0.741 RESID 207 (E): CB 29.469 29.469 29.615 -0.146 RESID 207 (E): H 8.205 8.205 8.561 -0.356 RESID 210 (G): C 173.289 173.289 173.717 -0.428 RESID 210 (G): CA 45.022 45.022 44.599 0.423 RESID 211 (A): N 125.193 125.193 127.917 -2.724 RESID 211 (A): HA 4.591 4.591 4.522 0.069 RESID 211 (A): CA 50.442 50.442 50.204 0.238 RESID 211 (A): CB 18.119 18.119 19.089 -0.970 RESID 211 (A): H 8.108 8.108 7.962 0.146 RESID 219 (P): HA 4.438 4.438 4.472 -0.034 RESID 219 (P): C 176.795 176.795 176.471 0.324 RESID 219 (P): CA 62.941 62.941 62.689 0.252 RESID 219 (P): CB 31.968 31.968 32.319 -0.351 RESID 220 (V): N 120.453 120.453 118.356 2.097 RESID 220 (V): HA 4.106 4.106 3.952 0.154 RESID 220 (V): C 175.889 175.889 175.760 0.129 RESID 220 (V): CA 62.035 62.035 63.145 -1.110 RESID 220 (V): CB 32.842 32.842 31.897 0.945 RESID 220 (V): H 8.188 8.188 8.049 0.139 RESID 221 (E): N 126.286 126.286 122.560 3.726 RESID 221 (E): HA 4.624 4.624 4.206 0.418 RESID 221 (E): C 174.647 174.647 174.857 -0.210 RESID 221 (E): CA 54.194 54.194 56.471 -2.277 RESID 221 (E): CB 29.494 29.494 28.350 1.144 RESID 221 (E): H 8.473 8.473 8.410 0.063 RESID 222 (P): HA 4.399 4.399 4.246 0.153 RESID 222 (P): C 177.800 177.800 177.668 0.132 RESID 222 (P): CA 63.817 63.817 64.062 -0.245 RESID 222 (P): CB 31.940 31.940 32.130 -0.190 RESID 223 (G): N 109.659 109.659 103.219 6.440 RESID 223 (G): C 174.876 174.876 174.869 0.007 RESID 223 (G): CA 45.329 45.329 44.844 0.484 RESID 223 (G): H 8.537 8.537 8.704 -0.167 RESID 224 (G): N 108.910 108.910 107.417 1.493 RESID 224 (G): C 173.972 173.972 174.519 -0.547 RESID 224 (G): CA 45.186 45.186 44.874 0.312 RESID 224 (G): H 8.257 8.257 8.191 0.066 RESID 225 (L): N 121.779 121.779 122.276 -0.497 RESID 225 (L): HA 4.362 4.362 4.670 -0.308 RESID 225 (L): C 176.883 176.883 177.756 -0.873 RESID 225 (L): CA 54.765 54.765 55.747 -0.982 RESID 225 (L): CB 42.492 42.492 43.057 -0.565 RESID 225 (L): H 8.109 8.109 8.744 -0.635 N HA C CA CB H RESID 104 (P): ----- -0.248 0.487 0.722 -0.163 ----- RESID 105 (E): -0.454 -0.175 1.412 0.911 1.257 -0.024 RESID 106 (E): -2.353 -0.278 -0.467 1.897 2.212 0.690 RESID 107 (L): -0.383 0.055 -1.246 -0.836 0.255 0.160 RESID 108 (E): -4.234 -0.639 -0.811 -1.052 -1.058 -0.309 RESID 109 (L): -5.110 -0.261 0.414 -0.998 1.533 -0.381 RESID 110 (A): -1.613 -0.150 -0.071 0.422 -0.416 -0.025 RESID 111 (L): -0.149 -0.367 0.007 0.743 1.967 -0.394 RESID 112 (Q): 1.882 -0.031 -0.643 0.754 0.714 0.779 RESID 113 (D): 2.340 0.030 0.362 0.520 -0.613 0.365 RESID 114 (G): -0.798 ----- -0.422 0.617 ----- 0.363 RESID 115 (Q): -1.132 0.368 -0.293 -1.483 1.204 -0.060 RESID 116 (R): -1.182 0.295 -0.212 1.377 1.490 0.156 RESID 117 (C): 1.328 0.184 -1.548 0.028 -0.712 0.417 RESID 118 (V): -5.072 0.394 -0.889 -0.203 1.449 -0.520 RESID 119 (R): 0.316 -0.026 -0.446 0.040 1.108 0.082 RESID 120 (A): 0.245 -0.133 1.895 0.644 -0.812 -0.202 RESID 121 (R): -1.088 -0.119 -1.059 -0.445 0.074 0.837 RESID 122 (L): -1.698 -0.118 -1.741 0.016 -0.906 -0.216 RESID 123 (S): -4.178 0.146 0.097 -0.343 -0.546 -0.207 RESID 124 (L): -3.147 0.197 -0.163 -1.017 1.133 0.889 RESID 125 (T): -0.437 -0.283 -0.944 -0.072 0.552 -0.902 RESID 126 (E): -3.033 -0.484 0.364 1.182 -0.207 -0.440 RESID 127 (G): 3.321 ----- 0.560 0.095 ----- 0.274 RESID 128 (L): 2.019 -0.312 0.054 0.775 -0.708 -0.204 RESID 129 (S): -1.818 0.178 -0.682 -0.543 1.234 -0.013 RESID 130 (W): -2.404 0.331 -2.404 1.272 1.448 0.547 RESID 131 (G): 0.961 ----- -2.337 -0.094 ----- -0.463 RESID 132 (P): ----- -0.775 0.290 -0.834 4.070 ----- RESID 133 (F): -5.089 0.119 -0.714 -1.070 0.015 0.316 RESID 134 (Y): 1.634 0.217 -1.012 -0.097 -0.916 0.029 RESID 135 (G): 0.227 ----- -0.138 -0.061 ----- -0.184 RESID 136 (S): -3.513 -0.362 -1.186 -0.188 -1.107 0.485 RESID 137 (I): -0.145 0.040 0.395 0.647 -0.927 -0.059 RESID 138 (Q): -0.781 0.233 -0.289 -0.170 3.950 0.269 RESID 139 (T): 2.474 0.439 -0.869 -0.783 0.194 0.738 RESID 140 (R): 5.152 0.413 0.511 -0.487 3.382 -0.263 RESID 141 (A): 4.168 0.009 1.198 0.811 0.213 0.376 RESID 142 (L): -4.247 -0.254 0.561 0.436 -0.672 0.039 RESID 143 (S): -5.277 0.137 0.517 -1.613 0.924 -0.123 RESID 144 (P): ----- -0.126 0.594 1.340 -0.087 ----- RESID 145 (E): 0.816 -0.086 0.586 1.069 0.416 0.080 RESID 146 (R): -1.079 -0.030 -0.677 0.319 -1.321 0.123 RESID 149 (P): ----- 0.084 0.045 -0.073 0.035 ----- RESID 150 (G): 2.759 ----- -0.661 -0.450 ----- 0.395 RESID 151 (P): ----- -0.001 1.158 -0.490 1.499 ----- RESID 152 (A): -3.501 0.031 -0.136 -0.042 -0.130 0.380 RESID 153 (V): -2.603 0.814 -0.273 -2.542 2.476 -0.125 RESID 154 (T): -1.609 0.037 -0.263 0.838 1.094 0.645 RESID 155 (L): 6.087 -0.704 -1.845 0.710 0.094 0.239 RESID 156 (M): 9.132 -0.111 -0.093 -0.259 -1.339 -0.176 RESID 157 (V): -2.238 0.286 0.874 -1.495 1.657 -0.385 RESID 158 (D): 0.392 -0.177 -0.004 1.331 -0.042 0.099 RESID 159 (E): 0.451 -0.191 -0.333 1.077 -0.122 -0.024 RESID 160 (S): -2.023 0.026 -0.372 -0.870 0.187 -0.465 RESID 161 (C): 0.563 -0.161 1.523 1.020 0.306 0.034 RESID 162 (W): 4.314 -0.072 0.193 0.739 0.522 -0.399 RESID 163 (L): -1.633 -0.013 0.192 0.075 1.360 -0.328 RESID 164 (R): -0.708 -0.344 -0.477 0.834 0.309 -0.175 RESID 165 (M): -2.703 -0.110 0.148 0.331 0.031 0.132 RESID 166 (L): -1.877 -0.108 -0.405 0.367 0.405 -0.228 RESID 167 (P): ----- 0.114 -0.309 0.355 -0.270 ----- RESID 168 (Q): -0.829 0.542 1.864 -1.860 -0.153 -0.007 RESID 169 (V): -3.505 0.357 1.582 -1.391 -0.260 0.122 RESID 170 (L): -4.006 -0.099 0.655 0.564 2.380 -0.146 RESID 171 (T): -5.419 0.340 -0.788 -1.840 1.488 -0.531 RESID 172 (E): -3.909 -0.164 1.108 0.494 0.662 0.095 RESID 173 (E): -1.896 -0.099 -1.039 1.048 -0.535 0.181 RESID 174 (A): -1.886 -0.134 -0.122 0.049 1.044 -0.315 RESID 175 (A): 0.745 -0.139 0.373 0.297 1.713 0.019 RESID 176 (N): -1.784 -0.251 2.227 -1.558 -3.070 -0.100 RESID 177 (S): -5.221 0.549 1.695 -0.220 -0.097 0.522 RESID 178 (E): -2.051 0.287 -0.402 -0.110 0.043 0.336 RESID 179 (I): 1.132 0.178 -2.097 1.097 2.188 -0.745 RESID 180 (Y): -1.704 -0.010 -1.106 -0.976 0.460 -0.399 RESID 181 (R): 0.137 -0.239 0.345 -0.103 0.025 0.105 RESID 182 (K): 3.347 0.003 0.462 0.124 0.044 0.166 RESID 183 (D): 4.297 -0.163 0.060 0.550 -0.719 0.382 RESID 184 (D): -1.956 0.093 0.170 0.257 -0.266 0.296 RESID 185 (A): 2.488 0.259 0.109 -0.489 2.178 0.598 RESID 186 (L): -2.556 -0.124 -0.141 -0.464 -0.113 0.324 RESID 187 (W): -2.407 -0.172 -1.543 -0.558 0.222 -0.606 RESID 188 (C): -4.841 0.454 -1.205 -1.797 0.982 -0.375 RESID 189 (R): -0.525 0.347 0.050 -0.510 2.250 0.148 RESID 190 (V): 2.883 -0.008 2.139 1.182 0.006 0.175 RESID 191 (T): -0.111 -0.129 -0.800 -0.551 -1.367 0.485 RESID 192 (K): -1.088 0.042 -2.909 -0.039 1.560 0.070 RESID 193 (V): -7.556 -0.484 0.609 1.241 -0.103 -0.401 RESID 194 (V): 0.078 0.156 -1.234 -1.213 1.890 -0.551 RESID 195 (P): ----- -0.071 -0.847 -0.230 -0.084 ----- RESID 196 (S): -4.386 -0.884 0.447 0.910 0.196 0.032 RESID 197 (G): 1.831 ----- 0.154 0.286 ----- -0.542 RESID 198 (G): 1.710 ----- -0.499 1.431 ----- 0.693 RESID 199 (L): 1.677 -0.624 0.474 1.230 -1.935 -0.219 RESID 200 (L): 5.313 -0.039 0.668 0.779 -0.967 -0.355 RESID 201 (Y): 1.242 -0.033 0.338 1.108 1.891 0.700 RESID 202 (V): 3.957 0.535 -2.332 -1.399 3.068 0.296 RESID 203 (R): -2.913 -0.385 0.511 -0.530 1.787 -0.978 RESID 204 (L): -1.361 0.008 -0.755 0.484 -2.672 0.477 RESID 205 (V): 1.507 0.165 0.930 -0.678 0.306 0.812 RESID 206 (T): -8.527 -0.140 0.535 -0.372 0.478 0.165 RESID 207 (E): -4.350 -0.248 ----- 0.741 -0.146 -0.356 RESID 210 (G): ----- ----- -0.428 0.423 ----- ----- RESID 211 (A): -2.724 0.069 ----- 0.238 -0.970 0.146 RESID 219 (P): ----- -0.034 0.324 0.252 -0.351 ----- RESID 220 (V): 2.097 0.154 0.129 -1.110 0.945 0.139 RESID 221 (E): 3.726 0.418 -0.210 -2.277 1.144 0.063 RESID 222 (P): ----- 0.153 0.132 -0.245 -0.190 ----- RESID 223 (G): 6.440 ----- 0.007 0.484 ----- -0.167 RESID 224 (G): 1.493 ----- -0.547 0.312 ----- 0.066 RESID 225 (L): -0.497 -0.308 -0.873 -0.982 -0.565 -0.635 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 102 Average Difference: 0.575 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 120 Average Difference: 0.014 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 110 Average Difference: 0.118 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 112 Average Difference: -0.015 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 102 Average Difference: -0.417 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 102 Average Difference: -0.035 +/- 0.402 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 118.152 3.537 RESID 101 (W): HA 4.939 4.939 4.986 -0.047 RESID 101 (W): C 175.716 175.716 174.837 0.879 RESID 101 (W): CA 56.771 56.771 54.500 2.271 RESID 101 (W): CB 29.973 29.973 29.887 0.086 RESID 101 (W): H 8.581 8.581 7.490 1.091 RESID 104 (P): HA 4.226 4.226 4.580 -0.354 RESID 104 (P): C 177.413 177.413 176.920 0.493 RESID 104 (P): CA 62.522 62.522 61.114 1.408 RESID 104 (P): CB 32.719 32.719 32.378 0.341 RESID 105 (E): N 119.946 119.946 119.163 0.783 RESID 105 (E): HA 4.149 4.149 4.160 -0.011 RESID 105 (E): C 177.649 177.649 177.755 -0.106 RESID 105 (E): CA 58.786 58.786 58.023 0.763 RESID 105 (E): CB 29.973 29.973 29.341 0.632 RESID 105 (E): H 8.673 8.673 8.827 -0.154 RESID 106 (E): N 116.207 116.207 119.252 -3.045 RESID 106 (E): HA 4.052 4.052 4.338 -0.286 RESID 106 (E): C 174.918 174.918 175.704 -0.786 RESID 106 (E): CA 59.459 59.459 57.876 1.583 RESID 106 (E): CB 32.021 32.021 29.576 2.446 RESID 106 (E): H 9.385 9.385 8.853 0.532 RESID 107 (L): N 117.569 117.569 117.890 -0.321 RESID 107 (L): HA 5.163 5.163 4.803 0.360 RESID 107 (L): C 174.044 174.044 175.459 -1.415 RESID 107 (L): CA 52.618 52.618 53.477 -0.860 RESID 107 (L): CB 46.059 46.059 45.089 0.970 RESID 107 (L): H 7.713 7.713 7.408 0.305 RESID 108 (E): N 115.925 115.925 120.216 -4.291 RESID 108 (E): HA 4.045 4.045 4.739 -0.694 RESID 108 (E): C 173.046 173.046 173.973 -0.927 RESID 108 (E): CA 53.654 53.654 54.541 -0.887 RESID 108 (E): CB 32.770 32.770 33.917 -1.147 RESID 108 (E): H 8.756 8.756 8.748 0.008 RESID 109 (L): N 123.332 123.332 128.090 -4.758 RESID 109 (L): HA 4.394 4.394 4.406 -0.012 RESID 109 (L): C 175.840 175.840 175.107 0.733 RESID 109 (L): CA 52.430 52.430 53.281 -0.851 RESID 109 (L): CB 41.969 41.969 41.219 0.750 RESID 109 (L): H 7.578 7.578 8.449 -0.871 RESID 110 (A): N 128.901 128.901 130.672 -1.771 RESID 110 (A): HA 4.503 4.503 4.705 -0.202 RESID 110 (A): C 175.118 175.118 175.668 -0.550 RESID 110 (A): CA 50.489 50.489 50.029 0.460 RESID 110 (A): CB 21.980 21.980 22.107 -0.127 RESID 110 (A): H 8.682 8.682 8.986 -0.304 RESID 111 (L): N 121.899 121.899 124.205 -2.306 RESID 111 (L): HA 4.912 4.912 5.321 -0.409 RESID 111 (L): C 176.659 176.659 176.781 -0.122 RESID 111 (L): CA 53.987 53.987 53.626 0.361 RESID 111 (L): CB 44.021 44.021 42.806 1.215 RESID 111 (L): H 8.152 8.152 8.678 -0.526 RESID 112 (Q): N 124.125 124.125 125.339 -1.214 RESID 112 (Q): HA 4.516 4.516 4.550 -0.034 RESID 112 (Q): C 175.433 175.433 175.559 -0.126 RESID 112 (Q): CA 55.219 55.219 54.795 0.424 RESID 112 (Q): CB 31.022 31.022 30.756 0.266 RESID 112 (Q): H 8.824 8.824 8.619 0.205 RESID 113 (D): N 128.737 128.737 125.361 3.376 RESID 113 (D): HA 4.300 4.300 4.288 0.012 RESID 113 (D): C 176.072 176.072 175.741 0.331 RESID 113 (D): CA 55.627 55.627 55.039 0.588 RESID 113 (D): CB 39.773 39.773 39.804 -0.031 RESID 113 (D): H 9.515 9.515 9.109 0.406 RESID 114 (G): N 103.271 103.271 104.082 -0.811 RESID 114 (G): C 173.692 173.692 174.086 -0.394 RESID 114 (G): CA 45.514 45.514 44.712 0.802 RESID 114 (G): H 8.530 8.530 8.114 0.416 RESID 115 (Q): N 119.635 119.635 119.716 -0.081 RESID 115 (Q): HA 4.649 4.649 4.499 0.150 RESID 115 (Q): C 175.094 175.094 174.741 0.353 RESID 115 (Q): CA 53.785 53.785 54.553 -0.768 RESID 115 (Q): CB 31.045 31.045 30.394 0.651 RESID 115 (Q): H 7.842 7.842 8.175 -0.334 RESID 116 (R): N 124.694 124.694 121.768 2.926 RESID 116 (R): HA 4.718 4.718 4.800 -0.082 RESID 116 (R): C 175.702 175.702 175.867 -0.165 RESID 116 (R): CA 56.621 56.621 54.831 1.790 RESID 116 (R): CB 30.348 30.348 29.814 0.534 RESID 116 (R): H 8.727 8.727 8.466 0.261 RESID 117 (C): N 121.704 121.704 122.843 -1.139 RESID 117 (C): HA 4.950 4.950 4.779 0.171 RESID 117 (C): C 171.624 171.624 173.446 -1.822 RESID 117 (C): CA 56.249 56.249 55.485 0.764 RESID 117 (C): CB 30.804 30.804 30.414 0.390 RESID 117 (C): H 8.893 8.893 9.057 -0.164 RESID 118 (V): N 120.210 120.210 125.061 -4.851 RESID 118 (V): HA 4.562 4.562 4.595 -0.033 RESID 118 (V): C 174.374 174.374 175.277 -0.903 RESID 118 (V): CA 61.711 61.711 61.658 0.053 RESID 118 (V): CB 33.294 33.294 32.281 1.013 RESID 118 (V): H 8.236 8.236 8.730 -0.494 RESID 119 (R): N 127.170 127.170 125.331 1.839 RESID 119 (R): HA 5.185 5.185 5.106 0.079 RESID 119 (R): C 174.449 174.449 174.371 0.078 RESID 119 (R): CA 53.298 53.298 52.788 0.510 RESID 119 (R): CB 35.028 35.028 34.200 0.828 RESID 119 (R): H 9.065 9.065 8.990 0.075 RESID 120 (A): N 125.495 125.495 123.382 2.113 RESID 120 (A): HA 4.552 4.552 4.573 -0.021 RESID 120 (A): C 178.901 178.901 176.908 1.993 RESID 120 (A): CA 52.523 52.523 51.880 0.643 RESID 120 (A): CB 18.751 18.751 19.963 -1.212 RESID 120 (A): H 8.799 8.799 8.975 -0.176 RESID 121 (R): N 125.858 125.858 126.017 -0.159 RESID 121 (R): HA 4.170 4.170 4.248 -0.078 RESID 121 (R): C 175.255 175.255 176.171 -0.916 RESID 121 (R): CA 57.952 57.952 59.069 -1.117 RESID 121 (R): CB 31.133 31.133 31.110 0.023 RESID 121 (R): H 9.321 9.321 8.332 0.989 RESID 122 (L): N 118.332 118.332 114.383 3.949 RESID 122 (L): HA 4.582 4.582 5.177 -0.595 RESID 122 (L): C 174.106 174.106 176.080 -1.974 RESID 122 (L): CA 53.163 53.163 52.311 0.852 RESID 122 (L): CB 43.568 43.568 44.757 -1.189 RESID 122 (L): H 7.687 7.687 7.546 0.141 RESID 123 (S): N 112.317 112.317 114.688 -2.371 RESID 123 (S): HA 4.765 4.765 4.742 0.023 RESID 123 (S): C 174.796 174.796 175.204 -0.408 RESID 123 (S): CA 58.708 58.708 58.230 0.478 RESID 123 (S): CB 63.021 63.021 63.122 -0.101 RESID 123 (S): H 8.177 8.177 8.318 -0.141 RESID 124 (L): N 125.721 125.721 127.964 -2.243 RESID 124 (L): HA 4.740 4.740 4.453 0.287 RESID 124 (L): C 176.310 176.310 176.766 -0.456 RESID 124 (L): CA 53.137 53.137 54.670 -1.533 RESID 124 (L): CB 43.051 43.051 41.676 1.375 RESID 124 (L): H 9.345 9.345 8.672 0.673 RESID 125 (T): N 113.632 113.632 115.638 -2.006 RESID 125 (T): HA 4.234 4.234 4.455 -0.221 RESID 125 (T): C 173.231 173.231 174.129 -0.898 RESID 125 (T): CA 60.434 60.434 59.811 0.623 RESID 125 (T): CB 70.534 70.534 70.027 0.507 RESID 125 (T): H 7.415 7.415 8.384 -0.969 RESID 126 (E): N 121.126 121.126 121.752 -0.626 RESID 126 (E): HA 3.449 3.449 4.086 -0.637 RESID 126 (E): C 177.541 177.541 177.437 0.104 RESID 126 (E): CA 58.258 58.258 56.808 1.450 RESID 126 (E): CB 29.257 29.257 28.505 0.752 RESID 126 (E): H 8.252 8.252 8.608 -0.356 RESID 127 (G): N 114.185 114.185 112.040 2.145 RESID 127 (G): C 174.618 174.618 173.481 1.137 RESID 127 (G): CA 44.839 44.839 44.977 -0.138 RESID 127 (G): H 8.747 8.747 9.130 -0.383 RESID 128 (L): N 125.575 125.575 123.779 1.796 RESID 128 (L): HA 4.002 4.002 4.281 -0.279 RESID 128 (L): C 175.097 175.097 174.915 0.182 RESID 128 (L): CA 56.743 56.743 55.856 0.887 RESID 128 (L): CB 41.777 41.777 42.351 -0.574 RESID 128 (L): H 7.386 7.386 7.495 -0.109 RESID 129 (S): N 117.876 117.876 120.147 -2.271 RESID 129 (S): HA 5.632 5.632 5.639 -0.007 RESID 129 (S): C 172.463 172.463 173.395 -0.932 RESID 129 (S): CA 56.679 56.679 56.543 0.136 RESID 129 (S): CB 67.201 67.201 65.698 1.503 RESID 129 (S): H 7.844 7.844 7.834 0.010 RESID 130 (W): N 121.053 121.053 123.067 -2.014 RESID 130 (W): HA 5.277 5.277 4.886 0.391 RESID 130 (W): C 173.949 173.949 177.128 -3.179 RESID 130 (W): CA 58.001 58.001 56.378 1.623 RESID 130 (W): CB 32.937 32.937 31.335 1.602 RESID 130 (W): H 9.715 9.715 9.098 0.617 RESID 131 (G): N 109.234 109.234 108.877 0.357 RESID 131 (G): C 169.780 169.780 172.508 -2.728 RESID 131 (G): CA 43.517 43.517 43.541 -0.024 RESID 131 (G): H 8.040 8.040 8.350 -0.310 RESID 132 (P): HA 2.708 2.708 3.620 -0.912 RESID 132 (P): C 175.245 175.245 175.049 0.196 RESID 132 (P): CA 60.742 60.742 62.042 -1.300 RESID 132 (P): CB 35.037 35.037 30.948 4.090 RESID 133 (F): N 118.611 118.611 123.611 -5.000 RESID 133 (F): HA 4.556 4.556 4.410 0.146 RESID 133 (F): C 174.561 174.561 175.578 -1.017 RESID 133 (F): CA 55.647 55.647 56.965 -1.318 RESID 133 (F): CB 41.031 41.031 40.623 0.408 RESID 133 (F): H 8.854 8.854 8.551 0.303 RESID 134 (Y): N 122.925 122.925 122.294 0.631 RESID 134 (Y): HA 4.753 4.753 4.678 0.075 RESID 134 (Y): C 175.261 175.261 176.034 -0.773 RESID 134 (Y): CA 58.290 58.290 58.372 -0.082 RESID 134 (Y): CB 38.154 38.154 37.753 0.401 RESID 134 (Y): H 8.735 8.735 8.688 0.047 RESID 135 (G): N 111.845 111.845 111.353 0.492 RESID 135 (G): C 171.876 171.876 172.172 -0.296 RESID 135 (G): CA 44.964 44.964 45.470 -0.506 RESID 135 (G): H 7.892 7.892 7.830 0.062 RESID 136 (S): N 111.553 111.553 114.102 -2.549 RESID 136 (S): HA 4.603 4.603 5.016 -0.413 RESID 136 (S): C 171.887 171.887 172.885 -0.998 RESID 136 (S): CA 57.276 57.276 57.286 -0.010 RESID 136 (S): CB 65.882 65.882 67.226 -1.344 RESID 136 (S): H 8.719 8.719 8.773 -0.054 RESID 137 (I): N 122.010 122.010 122.237 -0.227 RESID 137 (I): HA 4.559 4.559 4.601 -0.042 RESID 137 (I): C 175.751 175.751 174.939 0.812 RESID 137 (I): CA 60.788 60.788 60.691 0.097 RESID 137 (I): CB 39.372 39.372 40.214 -0.842 RESID 137 (I): H 8.609 8.609 8.701 -0.092 RESID 138 (Q): N 127.192 127.192 127.407 -0.215 RESID 138 (Q): HA 4.686 4.686 4.772 -0.086 RESID 138 (Q): C 175.218 175.218 174.686 0.532 RESID 138 (Q): CA 54.394 54.394 53.780 0.614 RESID 138 (Q): CB 31.463 31.463 30.882 0.581 RESID 138 (Q): H 8.897 8.897 8.845 0.052 RESID 139 (T): N 118.272 118.272 118.147 0.125 RESID 139 (T): HA 4.822 4.822 4.434 0.388 RESID 139 (T): C 174.453 174.453 174.443 0.010 RESID 139 (T): CA 61.273 61.273 60.896 0.377 RESID 139 (T): CB 69.879 69.879 69.183 0.696 RESID 139 (T): H 8.614 8.614 8.699 -0.085 RESID 140 (R): N 125.609 125.609 126.280 -0.671 RESID 140 (R): HA 4.368 4.368 4.628 -0.260 RESID 140 (R): C 175.791 175.791 175.047 0.744 RESID 140 (R): CA 56.130 56.130 54.815 1.315 RESID 140 (R): CB 31.394 31.394 30.148 1.246 RESID 140 (R): H 8.427 8.427 8.204 0.223 RESID 141 (A): N 126.259 126.259 126.021 0.238 RESID 141 (A): HA 4.321 4.321 4.358 -0.037 RESID 141 (A): C 177.438 177.438 176.160 1.278 RESID 141 (A): CA 52.549 52.549 51.551 0.998 RESID 141 (A): CB 19.065 19.065 18.223 0.842 RESID 141 (A): H 8.514 8.514 8.444 0.070 RESID 142 (L): N 121.708 121.708 124.488 -2.780 RESID 142 (L): HA 4.366 4.366 4.598 -0.232 RESID 142 (L): C 177.090 177.090 175.429 1.661 RESID 142 (L): CA 54.990 54.990 54.652 0.338 RESID 142 (L): CB 42.582 42.582 45.005 -2.423 RESID 142 (L): H 8.197 8.197 7.695 0.502 RESID 143 (S): N 118.236 118.236 122.378 -4.142 RESID 143 (S): HA 4.845 4.845 4.852 -0.007 RESID 143 (S): C 173.493 173.493 173.332 0.161 RESID 143 (S): CA 55.931 55.931 56.459 -0.528 RESID 143 (S): CB 64.046 64.046 62.926 1.120 RESID 143 (S): H 8.418 8.418 8.554 -0.136 RESID 144 (P): HA 4.425 4.425 4.437 -0.012 RESID 144 (P): C 177.228 177.228 176.978 0.250 RESID 144 (P): CA 64.026 64.026 64.648 -0.622 RESID 144 (P): CB 32.005 32.005 32.304 -0.299 RESID 145 (E): N 118.249 118.249 116.580 1.669 RESID 145 (E): HA 4.264 4.264 4.370 -0.106 RESID 145 (E): C 176.258 176.258 177.426 -1.168 RESID 145 (E): CA 57.105 57.105 56.941 0.164 RESID 145 (E): CB 29.558 29.558 31.390 -1.833 RESID 145 (E): H 8.479 8.479 8.286 0.193 RESID 146 (R): N 119.556 119.556 117.071 2.485 RESID 146 (R): HA 4.357 4.357 4.365 -0.008 RESID 146 (R): C 175.537 175.537 174.852 0.685 RESID 146 (R): CA 55.963 55.963 56.623 -0.660 RESID 146 (R): CB 29.289 29.289 31.325 -2.036 RESID 146 (R): H 7.814 7.814 7.801 0.013 RESID 149 (P): HA 4.467 4.467 4.212 0.255 RESID 149 (P): C 177.074 177.074 177.159 -0.085 RESID 149 (P): CA 63.412 63.412 63.710 -0.298 RESID 149 (P): CB 32.238 32.238 32.283 -0.046 RESID 150 (G): N 108.783 108.783 104.494 4.289 RESID 150 (G): C 171.221 171.221 171.785 -0.564 RESID 150 (G): CA 44.560 44.560 44.961 -0.401 RESID 150 (G): H 8.139 8.139 7.774 0.365 RESID 151 (P): HA 4.481 4.481 4.480 0.001 RESID 151 (P): C 176.909 176.909 175.681 1.228 RESID 151 (P): CA 62.663 62.663 63.201 -0.538 RESID 151 (P): CB 32.428 32.428 31.492 0.936 RESID 152 (A): N 124.176 124.176 127.045 -2.869 RESID 152 (A): HA 4.250 4.250 4.382 -0.132 RESID 152 (A): C 177.242 177.242 177.100 0.142 RESID 152 (A): CA 53.534 53.534 52.186 1.348 RESID 152 (A): CB 19.332 19.332 19.814 -0.481 RESID 152 (A): H 8.638 8.638 8.377 0.261 RESID 153 (V): N 116.171 116.171 119.172 -3.001 RESID 153 (V): HA 4.906 4.906 4.113 0.793 RESID 153 (V): C 175.243 175.243 175.890 -0.647 RESID 153 (V): CA 60.323 60.323 63.355 -3.032 RESID 153 (V): CB 34.073 34.073 31.723 2.350 RESID 153 (V): H 7.655 7.655 7.783 -0.128 RESID 154 (T): N 117.976 117.976 123.318 -5.342 RESID 154 (T): HA 4.547 4.547 4.589 -0.042 RESID 154 (T): C 172.201 172.201 173.269 -1.068 RESID 154 (T): CA 60.572 60.572 60.650 -0.078 RESID 154 (T): CB 71.880 71.880 71.177 0.703 RESID 154 (T): H 8.834 8.834 9.069 -0.235 RESID 155 (L): N 125.573 125.573 125.748 -0.175 RESID 155 (L): HA 4.435 4.435 4.476 -0.041 RESID 155 (L): C 174.919 174.919 176.775 -1.856 RESID 155 (L): CA 54.200 54.200 54.766 -0.566 RESID 155 (L): CB 43.344 43.344 42.333 1.011 RESID 155 (L): H 8.725 8.725 8.762 -0.037 RESID 156 (M): N 129.631 129.631 126.855 2.776 RESID 156 (M): HA 4.831 4.831 4.759 0.072 RESID 156 (M): C 174.332 174.332 174.344 -0.012 RESID 156 (M): CA 54.277 54.277 54.609 -0.332 RESID 156 (M): CB 30.842 30.842 31.592 -0.750 RESID 156 (M): H 9.046 9.046 8.892 0.154 RESID 157 (V): N 114.943 114.943 117.566 -2.623 RESID 157 (V): HA 4.781 4.781 4.585 0.197 RESID 157 (V): C 175.150 175.150 174.479 0.671 RESID 157 (V): CA 58.419 58.419 58.883 -0.464 RESID 157 (V): CB 36.266 36.266 34.474 1.792 RESID 157 (V): H 7.392 7.392 7.471 -0.079 RESID 158 (D): N 121.797 121.797 120.099 1.698 RESID 158 (D): HA 4.490 4.490 4.520 -0.030 RESID 158 (D): C 177.393 177.393 177.661 -0.268 RESID 158 (D): CA 55.171 55.171 54.929 0.242 RESID 158 (D): CB 42.484 42.484 42.344 0.140 RESID 158 (D): H 8.917 8.917 8.710 0.207 RESID 159 (E): N 122.457 122.457 124.694 -2.237 RESID 159 (E): HA 3.867 3.867 4.025 -0.158 RESID 159 (E): C 177.007 177.007 177.751 -0.744 RESID 159 (E): CA 59.472 59.472 59.040 0.432 RESID 159 (E): CB 29.512 29.512 29.435 0.077 RESID 159 (E): H 8.778 8.778 8.883 -0.105 RESID 160 (S): N 111.958 111.958 112.953 -0.995 RESID 160 (S): HA 4.369 4.369 4.484 -0.115 RESID 160 (S): C 174.257 174.257 173.601 0.656 RESID 160 (S): CA 58.486 58.486 57.352 1.134 RESID 160 (S): CB 63.796 63.796 63.457 0.339 RESID 160 (S): H 8.346 8.346 8.633 -0.287 RESID 161 (C): N 124.230 124.230 123.155 1.075 RESID 161 (C): HA 4.325 4.325 4.559 -0.234 RESID 161 (C): C 177.266 177.266 176.837 0.429 RESID 161 (C): CA 59.255 59.255 59.331 -0.076 RESID 161 (C): CB 27.776 27.776 29.000 -1.224 RESID 161 (C): H 7.860 7.860 7.741 0.119 RESID 162 (W): N 132.216 132.216 128.425 3.791 RESID 162 (W): HA 4.261 4.261 4.428 -0.167 RESID 162 (W): C 176.655 176.655 176.522 0.133 RESID 162 (W): CA 59.570 59.570 58.900 0.670 RESID 162 (W): CB 27.763 27.763 27.606 0.157 RESID 162 (W): H 8.297 8.297 9.085 -0.788 RESID 163 (L): N 118.647 118.647 120.040 -1.393 RESID 163 (L): HA 3.156 3.156 3.285 -0.129 RESID 163 (L): C 179.052 179.052 178.945 0.107 RESID 163 (L): CA 56.800 56.800 56.942 -0.142 RESID 163 (L): CB 41.697 41.697 40.457 1.240 RESID 163 (L): H 6.557 6.557 6.684 -0.127 RESID 164 (R): N 114.192 114.192 115.040 -0.848 RESID 164 (R): HA 3.842 3.842 4.158 -0.316 RESID 164 (R): C 176.507 176.507 177.048 -0.541 RESID 164 (R): CA 58.043 58.043 57.434 0.609 RESID 164 (R): CB 30.289 30.289 30.324 -0.035 RESID 164 (R): H 7.380 7.380 7.426 -0.046 RESID 165 (M): N 115.197 115.197 116.169 -0.972 RESID 165 (M): HA 4.394 4.394 4.573 -0.179 RESID 165 (M): C 176.330 176.330 175.721 0.609 RESID 165 (M): CA 55.206 55.206 55.737 -0.531 RESID 165 (M): CB 33.038 33.038 33.836 -0.798 RESID 165 (M): H 7.893 7.893 7.415 0.478 RESID 166 (L): N 118.629 118.629 122.230 -3.601 RESID 166 (L): HA 4.432 4.432 4.620 -0.188 RESID 166 (L): C 174.419 174.419 174.921 -0.502 RESID 166 (L): CA 52.573 52.573 52.348 0.225 RESID 166 (L): CB 42.127 42.127 41.798 0.329 RESID 166 (L): H 6.970 6.970 7.079 -0.109 RESID 167 (P): HA 4.540 4.540 4.545 -0.005 RESID 167 (P): C 175.900 175.900 176.290 -0.390 RESID 167 (P): CA 63.100 63.100 62.574 0.526 RESID 167 (P): CB 31.647 31.647 32.231 -0.584 RESID 168 (Q): N 122.538 122.538 122.918 -0.380 RESID 168 (Q): HA 5.512 5.512 5.082 0.430 RESID 168 (Q): C 177.666 177.666 175.898 1.768 RESID 168 (Q): CA 54.104 54.104 55.835 -1.731 RESID 168 (Q): CB 29.767 29.767 30.331 -0.564 RESID 168 (Q): H 8.520 8.520 8.563 -0.043 RESID 169 (V): N 116.078 116.078 118.426 -2.348 RESID 169 (V): HA 4.859 4.859 4.438 0.421 RESID 169 (V): C 176.343 176.343 175.164 1.179 RESID 169 (V): CA 58.940 58.940 60.695 -1.755 RESID 169 (V): CB 34.611 34.611 34.103 0.508 RESID 169 (V): H 9.070 9.070 8.342 0.728 RESID 170 (L): N 118.127 118.127 121.747 -3.620 RESID 170 (L): HA 4.592 4.592 4.516 0.076 RESID 170 (L): C 178.106 178.106 177.042 1.064 RESID 170 (L): CA 55.888 55.888 55.506 0.382 RESID 170 (L): CB 43.934 43.934 41.236 2.698 RESID 170 (L): H 8.616 8.616 8.362 0.254 RESID 171 (T): N 106.822 106.822 112.168 -5.346 RESID 171 (T): HA 4.795 4.795 4.449 0.346 RESID 171 (T): C 174.293 174.293 175.085 -0.792 RESID 171 (T): CA 58.935 58.935 61.052 -2.117 RESID 171 (T): CB 71.215 71.215 69.864 1.351 RESID 171 (T): H 7.224 7.224 7.583 -0.359 RESID 172 (E): N 121.961 121.961 124.017 -2.056 RESID 172 (E): HA 3.836 3.836 4.076 -0.240 RESID 172 (E): C 178.898 178.898 177.452 1.446 RESID 172 (E): CA 59.547 59.547 58.279 1.268 RESID 172 (E): CB 29.759 29.759 29.264 0.495 RESID 172 (E): H 9.059 9.059 8.906 0.153 RESID 173 (E): N 117.271 117.271 119.403 -2.132 RESID 173 (E): HA 3.977 3.977 4.104 -0.127 RESID 173 (E): C 177.243 177.243 177.182 0.061 RESID 173 (E): CA 59.538 59.538 58.283 1.255 RESID 173 (E): CB 29.077 29.077 29.398 -0.321 RESID 173 (E): H 8.683 8.683 8.540 0.143 RESID 174 (A): N 118.548 118.548 120.082 -1.534 RESID 174 (A): HA 4.151 4.151 4.174 -0.023 RESID 174 (A): C 177.191 177.191 177.055 0.136 RESID 174 (A): CA 52.406 52.406 52.447 -0.042 RESID 174 (A): CB 19.554 19.554 18.982 0.572 RESID 174 (A): H 7.246 7.246 7.217 0.029 RESID 175 (A): N 121.587 121.587 119.609 1.978 RESID 175 (A): HA 4.277 4.277 4.446 -0.169 RESID 175 (A): C 176.928 176.928 177.039 -0.111 RESID 175 (A): CA 51.969 51.969 52.000 -0.031 RESID 175 (A): CB 21.709 21.709 19.340 2.369 RESID 175 (A): H 7.251 7.251 7.294 -0.043 RESID 176 (N): N 115.090 115.090 121.138 -6.048 RESID 176 (N): HA 4.831 4.831 5.039 -0.208 RESID 176 (N): C 176.966 176.966 174.895 2.071 RESID 176 (N): CA 51.821 51.821 53.521 -1.700 RESID 176 (N): CB 38.915 38.915 41.100 -2.186 RESID 176 (N): H 8.906 8.906 8.632 0.274 RESID 177 (S): N 108.922 108.922 114.519 -5.597 RESID 177 (S): HA 5.768 5.768 5.497 0.271 RESID 177 (S): C 174.000 174.000 172.829 1.171 RESID 177 (S): CA 57.727 57.727 57.228 0.499 RESID 177 (S): CB 66.424 66.424 65.915 0.509 RESID 177 (S): H 8.233 8.233 7.962 0.271 RESID 178 (E): N 119.202 119.202 121.705 -2.503 RESID 178 (E): HA 5.781 5.781 5.479 0.302 RESID 178 (E): C 174.864 174.864 175.253 -0.389 RESID 178 (E): CA 54.313 54.313 54.253 0.060 RESID 178 (E): CB 33.502 33.502 33.593 -0.091 RESID 178 (E): H 9.621 9.621 9.340 0.281 RESID 179 (I): N 122.055 122.055 121.826 0.229 RESID 179 (I): HA 5.569 5.569 5.297 0.272 RESID 179 (I): C 173.122 173.122 174.769 -1.647 RESID 179 (I): CA 59.640 59.640 58.649 0.991 RESID 179 (I): CB 40.847 40.847 37.652 3.195 RESID 179 (I): H 8.330 8.330 9.053 -0.723 RESID 180 (Y): N 122.320 122.320 124.646 -2.326 RESID 180 (Y): HA 5.146 5.146 5.045 0.101 RESID 180 (Y): C 171.960 171.960 173.548 -1.588 RESID 180 (Y): CA 54.643 54.643 54.927 -0.284 RESID 180 (Y): CB 41.379 41.379 40.972 0.407 RESID 180 (Y): H 8.485 8.485 9.316 -0.831 RESID 181 (R): N 121.212 121.212 120.871 0.341 RESID 181 (R): HA 5.237 5.237 5.342 -0.105 RESID 181 (R): C 176.254 176.254 175.824 0.430 RESID 181 (R): CA 54.638 54.638 54.740 -0.102 RESID 181 (R): CB 32.537 32.537 31.954 0.583 RESID 181 (R): H 8.982 8.982 8.756 0.226 RESID 182 (K): N 127.593 127.593 125.140 2.453 RESID 182 (K): HA 4.527 4.527 4.487 0.040 RESID 182 (K): C 175.574 175.574 175.003 0.571 RESID 182 (K): CA 56.775 56.775 55.914 0.861 RESID 182 (K): CB 35.250 35.250 34.165 1.085 RESID 182 (K): H 9.295 9.295 9.034 0.261 RESID 183 (D): N 127.652 127.652 125.290 2.362 RESID 183 (D): HA 4.284 4.284 4.430 -0.146 RESID 183 (D): C 175.070 175.070 175.151 -0.081 RESID 183 (D): CA 56.480 56.480 55.781 0.699 RESID 183 (D): CB 39.068 39.068 40.078 -1.010 RESID 183 (D): H 9.479 9.479 8.752 0.727 RESID 184 (D): N 115.373 115.373 112.467 2.906 RESID 184 (D): HA 4.449 4.449 4.293 0.156 RESID 184 (D): C 174.163 174.163 174.525 -0.362 RESID 184 (D): CA 55.076 55.076 54.810 0.266 RESID 184 (D): CB 40.167 40.167 40.516 -0.349 RESID 184 (D): H 8.835 8.835 8.415 0.420 RESID 185 (A): N 121.204 121.204 117.966 3.238 RESID 185 (A): HA 4.736 4.736 4.571 0.165 RESID 185 (A): C 174.769 174.769 176.217 -1.448 RESID 185 (A): CA 50.953 50.953 51.012 -0.059 RESID 185 (A): CB 23.287 23.287 21.232 2.055 RESID 185 (A): H 7.907 7.907 7.438 0.469 RESID 186 (L): N 116.380 116.380 120.583 -4.203 RESID 186 (L): HA 5.202 5.202 4.808 0.394 RESID 186 (L): C 175.730 175.730 176.208 -0.478 RESID 186 (L): CA 53.001 53.001 54.051 -1.050 RESID 186 (L): CB 44.217 44.217 42.629 1.588 RESID 186 (L): H 8.700 8.700 7.908 0.792 RESID 187 (W): N 119.386 119.386 124.102 -4.716 RESID 187 (W): HA 4.899 4.899 5.033 -0.134 RESID 187 (W): C 173.711 173.711 174.982 -1.271 RESID 187 (W): CA 55.619 55.619 56.364 -0.745 RESID 187 (W): CB 32.305 32.305 31.939 0.366 RESID 187 (W): H 8.502 8.502 9.347 -0.845 RESID 188 (C): N 120.281 120.281 124.138 -3.857 RESID 188 (C): HA 5.980 5.980 5.878 0.102 RESID 188 (C): C 173.044 173.044 174.050 -1.006 RESID 188 (C): CA 55.965 55.965 57.015 -1.050 RESID 188 (C): CB 30.255 30.255 30.084 0.171 RESID 188 (C): H 9.296 9.296 9.512 -0.216 RESID 189 (R): N 127.412 127.412 127.872 -0.460 RESID 189 (R): HA 5.763 5.763 5.735 0.028 RESID 189 (R): C 174.909 174.909 175.052 -0.143 RESID 189 (R): CA 53.595 53.595 53.743 -0.148 RESID 189 (R): CB 35.422 35.422 33.497 1.925 RESID 189 (R): H 9.656 9.656 9.369 0.287 RESID 190 (V): N 126.214 126.214 124.626 1.588 RESID 190 (V): HA 4.385 4.385 4.746 -0.361 RESID 190 (V): C 178.228 178.228 176.852 1.376 RESID 190 (V): CA 63.620 63.620 62.638 0.982 RESID 190 (V): CB 32.536 32.536 31.962 0.574 RESID 190 (V): H 9.007 9.007 8.953 0.054 RESID 191 (T): N 120.028 120.028 121.174 -1.146 RESID 191 (T): HA 4.405 4.405 4.495 -0.090 RESID 191 (T): C 174.280 174.280 175.078 -0.798 RESID 191 (T): CA 62.039 62.039 63.055 -1.016 RESID 191 (T): CB 68.849 68.849 69.702 -0.853 RESID 191 (T): H 8.978 8.978 8.870 0.108 RESID 192 (K): N 121.245 121.245 122.277 -1.032 RESID 192 (K): HA 4.611 4.611 4.476 0.135 RESID 192 (K): C 172.664 172.664 175.170 -2.506 RESID 192 (K): CA 54.687 54.687 55.159 -0.472 RESID 192 (K): CB 36.283 36.283 34.553 1.730 RESID 192 (K): H 7.601 7.601 7.541 0.060 RESID 193 (V): N 116.146 116.146 123.290 -7.144 RESID 193 (V): HA 4.072 4.072 4.594 -0.522 RESID 193 (V): C 177.044 177.044 176.682 0.362 RESID 193 (V): CA 63.908 63.908 62.867 1.041 RESID 193 (V): CB 31.718 31.718 32.088 -0.370 RESID 193 (V): H 8.041 8.041 8.379 -0.338 RESID 194 (V): N 129.003 129.003 130.142 -1.139 RESID 194 (V): HA 4.651 4.651 4.707 -0.056 RESID 194 (V): C 173.263 173.263 173.940 -0.677 RESID 194 (V): CA 58.747 58.747 57.982 0.765 RESID 194 (V): CB 34.609 34.609 34.827 -0.218 RESID 194 (V): H 8.061 8.061 8.251 -0.190 RESID 195 (P): HA 4.498 4.498 4.647 -0.149 RESID 195 (P): C 175.914 175.914 176.408 -0.494 RESID 195 (P): CA 61.990 61.990 62.145 -0.155 RESID 195 (P): CB 32.148 32.148 32.561 -0.413 RESID 196 (S): N 114.004 114.004 115.845 -1.841 RESID 196 (S): HA 3.441 3.441 4.336 -0.895 RESID 196 (S): C 176.302 176.302 176.093 0.209 RESID 196 (S): CA 60.396 60.396 60.526 -0.130 RESID 196 (S): CB 62.734 62.734 62.711 0.023 RESID 196 (S): H 8.192 8.192 8.371 -0.179 RESID 197 (G): N 116.467 116.467 114.486 1.981 RESID 197 (G): C 174.257 174.257 174.094 0.163 RESID 197 (G): CA 45.198 45.198 45.113 0.085 RESID 197 (G): H 8.741 8.741 9.146 -0.405 RESID 198 (G): N 109.849 109.849 108.156 1.693 RESID 198 (G): C 172.252 172.252 173.116 -0.864 RESID 198 (G): CA 44.867 44.867 43.669 1.198 RESID 198 (G): H 8.863 8.863 7.957 0.906 RESID 199 (L): N 121.635 121.635 123.738 -2.103 RESID 199 (L): HA 4.696 4.696 4.615 0.081 RESID 199 (L): C 177.634 177.634 177.251 0.383 RESID 199 (L): CA 55.030 55.030 54.088 0.942 RESID 199 (L): CB 42.253 42.253 42.740 -0.487 RESID 199 (L): H 8.058 8.058 8.465 -0.407 RESID 200 (L): N 121.810 121.810 119.810 2.000 RESID 200 (L): HA 4.930 4.930 4.836 0.094 RESID 200 (L): C 175.286 175.286 174.910 0.376 RESID 200 (L): CA 54.772 54.772 53.840 0.932 RESID 200 (L): CB 44.270 44.270 44.172 0.098 RESID 200 (L): H 7.405 7.405 7.893 -0.488 RESID 201 (Y): N 119.080 119.080 117.841 1.239 RESID 201 (Y): HA 4.757 4.757 4.943 -0.186 RESID 201 (Y): C 175.450 175.450 174.689 0.761 RESID 201 (Y): CA 57.667 57.667 56.971 0.696 RESID 201 (Y): CB 42.420 42.420 41.290 1.130 RESID 201 (Y): H 9.097 9.097 8.488 0.609 RESID 202 (V): N 126.404 126.404 120.951 5.453 RESID 202 (V): HA 5.288 5.288 5.302 -0.014 RESID 202 (V): C 172.002 172.002 174.303 -2.301 RESID 202 (V): CA 58.901 58.901 59.440 -0.539 RESID 202 (V): CB 36.842 36.842 34.875 1.967 RESID 202 (V): H 9.190 9.190 8.978 0.212 RESID 203 (R): N 126.705 126.705 128.238 -1.533 RESID 203 (R): HA 5.182 5.182 4.829 0.353 RESID 203 (R): C 175.399 175.399 174.518 0.881 RESID 203 (R): CA 53.671 53.671 53.829 -0.158 RESID 203 (R): CB 34.863 34.863 33.432 1.431 RESID 203 (R): H 8.172 8.172 8.640 -0.468 RESID 204 (L): N 124.736 124.736 124.704 0.032 RESID 204 (L): HA 4.597 4.597 4.873 -0.276 RESID 204 (L): C 175.703 175.703 176.982 -1.279 RESID 204 (L): CA 54.272 54.272 53.515 0.757 RESID 204 (L): CB 40.785 40.785 43.715 -2.930 RESID 204 (L): H 8.779 8.779 8.523 0.256 RESID 205 (V): N 126.242 126.242 120.732 5.510 RESID 205 (V): HA 4.100 4.100 3.893 0.207 RESID 205 (V): C 175.724 175.724 175.826 -0.102 RESID 205 (V): CA 63.105 63.105 63.809 -0.705 RESID 205 (V): CB 32.380 32.380 32.684 -0.304 RESID 205 (V): H 8.847 8.847 8.093 0.754 RESID 206 (T): N 117.425 117.425 123.423 -5.998 RESID 206 (T): HA 4.357 4.357 4.356 0.001 RESID 206 (T): C 174.554 174.554 173.557 0.997 RESID 206 (T): CA 61.378 61.378 62.300 -0.922 RESID 206 (T): CB 69.877 69.877 70.210 -0.333 RESID 206 (T): H 8.152 8.152 8.522 -0.370 RESID 207 (E): N 123.543 123.543 118.675 4.868 RESID 207 (E): HA 4.426 4.426 4.839 -0.413 RESID 207 (E): CA 54.564 54.564 52.904 1.660 RESID 207 (E): CB 29.469 29.469 30.703 -1.234 RESID 207 (E): H 8.205 8.205 8.549 -0.344 RESID 210 (G): C 173.289 173.289 172.600 0.689 RESID 210 (G): CA 45.022 45.022 45.832 -0.810 RESID 211 (A): N 125.193 125.193 122.798 2.395 RESID 211 (A): HA 4.591 4.591 4.475 0.116 RESID 211 (A): CA 50.442 50.442 51.206 -0.764 RESID 211 (A): CB 18.119 18.119 19.623 -1.504 RESID 211 (A): H 8.108 8.108 7.849 0.259 RESID 219 (P): HA 4.438 4.438 5.732 -1.294 RESID 219 (P): C 176.795 176.795 178.233 -1.438 RESID 219 (P): CA 62.941 62.941 61.211 1.730 RESID 219 (P): CB 31.968 31.968 33.664 -1.696 RESID 220 (V): N 120.453 120.453 119.068 1.385 RESID 220 (V): HA 4.106 4.106 3.566 0.540 RESID 220 (V): C 175.889 175.889 176.322 -0.433 RESID 220 (V): CA 62.035 62.035 65.512 -3.477 RESID 220 (V): CB 32.842 32.842 30.625 2.217 RESID 220 (V): H 8.188 8.188 8.747 -0.559 RESID 221 (E): N 126.286 126.286 118.903 7.383 RESID 221 (E): HA 4.624 4.624 4.574 0.050 RESID 221 (E): C 174.647 174.647 174.541 0.106 RESID 221 (E): CA 54.194 54.194 57.099 -2.905 RESID 221 (E): CB 29.494 29.494 30.302 -0.808 RESID 221 (E): H 8.473 8.473 8.527 -0.054 RESID 222 (P): HA 4.399 4.399 4.454 -0.055 RESID 222 (P): C 177.800 177.800 176.263 1.537 RESID 222 (P): CA 63.817 63.817 63.509 0.308 RESID 222 (P): CB 31.940 31.940 31.898 0.042 RESID 223 (G): N 109.659 109.659 110.763 -1.104 RESID 223 (G): C 174.876 174.876 173.224 1.652 RESID 223 (G): CA 45.329 45.329 45.196 0.133 RESID 223 (G): H 8.537 8.537 8.593 -0.056 RESID 224 (G): N 108.910 108.910 107.895 1.015 RESID 224 (G): C 173.972 173.972 173.655 0.317 RESID 224 (G): CA 45.186 45.186 45.148 0.038 RESID 224 (G): H 8.257 8.257 8.128 0.129 RESID 225 (L): N 121.779 121.779 125.811 -4.032 RESID 225 (L): HA 4.362 4.362 4.603 -0.241 RESID 225 (L): C 176.883 176.883 175.986 0.897 RESID 225 (L): CA 54.765 54.765 54.267 0.498 RESID 225 (L): CB 42.492 42.492 41.715 0.777 RESID 225 (L): H 8.109 8.109 8.429 -0.320 N HA C CA CB H RESID 104 (P): ----- -0.354 0.493 1.408 0.341 ----- RESID 105 (E): 0.783 -0.011 -0.106 0.763 0.632 -0.154 RESID 106 (E): -3.045 -0.286 -0.786 1.583 2.446 0.532 RESID 107 (L): -0.321 0.360 -1.415 -0.860 0.970 0.305 RESID 108 (E): -4.291 -0.694 -0.927 -0.887 -1.147 0.008 RESID 109 (L): -4.758 -0.012 0.733 -0.851 0.750 -0.871 RESID 110 (A): -1.771 -0.202 -0.550 0.460 -0.127 -0.304 RESID 111 (L): -2.306 -0.409 -0.122 0.361 1.215 -0.526 RESID 112 (Q): -1.214 -0.034 -0.126 0.424 0.266 0.205 RESID 113 (D): 3.376 0.012 0.331 0.588 -0.031 0.406 RESID 114 (G): -0.811 ----- -0.394 0.802 ----- 0.416 RESID 115 (Q): -0.081 0.150 0.353 -0.768 0.651 -0.334 RESID 116 (R): 2.926 -0.082 -0.165 1.790 0.534 0.261 RESID 117 (C): -1.139 0.171 -1.822 0.764 0.390 -0.164 RESID 118 (V): -4.851 -0.033 -0.903 0.053 1.013 -0.494 RESID 119 (R): 1.839 0.079 0.078 0.510 0.828 0.075 RESID 120 (A): 2.113 -0.021 1.993 0.643 -1.212 -0.176 RESID 121 (R): -0.159 -0.078 -0.916 -1.117 0.023 0.989 RESID 122 (L): 3.949 -0.595 -1.974 0.852 -1.189 0.141 RESID 123 (S): -2.371 0.023 -0.408 0.478 -0.101 -0.141 RESID 124 (L): -2.243 0.287 -0.456 -1.533 1.375 0.673 RESID 125 (T): -2.006 -0.221 -0.898 0.623 0.507 -0.969 RESID 126 (E): -0.626 -0.637 0.104 1.450 0.752 -0.356 RESID 127 (G): 2.145 ----- 1.137 -0.138 ----- -0.383 RESID 128 (L): 1.796 -0.279 0.182 0.887 -0.574 -0.109 RESID 129 (S): -2.271 -0.007 -0.932 0.136 1.503 0.010 RESID 130 (W): -2.014 0.391 -3.179 1.623 1.602 0.617 RESID 131 (G): 0.357 ----- -2.728 -0.024 ----- -0.310 RESID 132 (P): ----- -0.912 0.196 -1.300 4.090 ----- RESID 133 (F): -5.000 0.146 -1.017 -1.318 0.408 0.303 RESID 134 (Y): 0.631 0.075 -0.773 -0.082 0.401 0.047 RESID 135 (G): 0.492 ----- -0.296 -0.506 ----- 0.062 RESID 136 (S): -2.549 -0.413 -0.998 -0.010 -1.344 -0.054 RESID 137 (I): -0.227 -0.042 0.812 0.097 -0.842 -0.092 RESID 138 (Q): -0.215 -0.086 0.532 0.614 0.581 0.052 RESID 139 (T): 0.125 0.388 0.010 0.377 0.696 -0.085 RESID 140 (R): -0.671 -0.260 0.744 1.315 1.246 0.223 RESID 141 (A): 0.238 -0.037 1.278 0.998 0.842 0.070 RESID 142 (L): -2.780 -0.232 1.661 0.338 -2.423 0.502 RESID 143 (S): -4.142 -0.007 0.161 -0.528 1.120 -0.136 RESID 144 (P): ----- -0.012 0.250 -0.622 -0.299 ----- RESID 145 (E): 1.669 -0.106 -1.168 0.164 -1.833 0.193 RESID 146 (R): 2.485 -0.008 0.685 -0.660 -2.036 0.013 RESID 149 (P): ----- 0.255 -0.085 -0.298 -0.046 ----- RESID 150 (G): 4.289 ----- -0.564 -0.401 ----- 0.365 RESID 151 (P): ----- 0.001 1.228 -0.538 0.936 ----- RESID 152 (A): -2.869 -0.132 0.142 1.348 -0.481 0.261 RESID 153 (V): -3.001 0.793 -0.647 -3.032 2.350 -0.128 RESID 154 (T): -5.342 -0.042 -1.068 -0.078 0.703 -0.235 RESID 155 (L): -0.175 -0.041 -1.856 -0.566 1.011 -0.037 RESID 156 (M): 2.776 0.072 -0.012 -0.332 -0.750 0.154 RESID 157 (V): -2.623 0.197 0.671 -0.464 1.792 -0.079 RESID 158 (D): 1.698 -0.030 -0.268 0.242 0.140 0.207 RESID 159 (E): -2.237 -0.158 -0.744 0.432 0.077 -0.105 RESID 160 (S): -0.995 -0.115 0.656 1.134 0.339 -0.287 RESID 161 (C): 1.075 -0.234 0.429 -0.076 -1.224 0.119 RESID 162 (W): 3.791 -0.167 0.133 0.670 0.157 -0.788 RESID 163 (L): -1.393 -0.129 0.107 -0.142 1.240 -0.127 RESID 164 (R): -0.848 -0.316 -0.541 0.609 -0.035 -0.046 RESID 165 (M): -0.972 -0.179 0.609 -0.531 -0.798 0.478 RESID 166 (L): -3.601 -0.188 -0.502 0.225 0.329 -0.109 RESID 167 (P): ----- -0.005 -0.390 0.526 -0.584 ----- RESID 168 (Q): -0.380 0.430 1.768 -1.731 -0.564 -0.043 RESID 169 (V): -2.348 0.421 1.179 -1.755 0.508 0.728 RESID 170 (L): -3.620 0.076 1.064 0.382 2.698 0.254 RESID 171 (T): -5.346 0.346 -0.792 -2.117 1.351 -0.359 RESID 172 (E): -2.056 -0.240 1.446 1.268 0.495 0.153 RESID 173 (E): -2.132 -0.127 0.061 1.255 -0.321 0.143 RESID 174 (A): -1.534 -0.023 0.136 -0.042 0.572 0.029 RESID 175 (A): 1.978 -0.169 -0.111 -0.031 2.369 -0.043 RESID 176 (N): -6.048 -0.208 2.071 -1.700 -2.186 0.274 RESID 177 (S): -5.597 0.271 1.171 0.499 0.509 0.271 RESID 178 (E): -2.503 0.302 -0.389 0.060 -0.091 0.281 RESID 179 (I): 0.229 0.272 -1.647 0.991 3.195 -0.723 RESID 180 (Y): -2.326 0.101 -1.588 -0.284 0.407 -0.831 RESID 181 (R): 0.341 -0.105 0.430 -0.102 0.583 0.226 RESID 182 (K): 2.453 0.040 0.571 0.861 1.085 0.261 RESID 183 (D): 2.362 -0.146 -0.081 0.699 -1.010 0.727 RESID 184 (D): 2.906 0.156 -0.362 0.266 -0.349 0.420 RESID 185 (A): 3.238 0.165 -1.448 -0.059 2.055 0.469 RESID 186 (L): -4.203 0.394 -0.478 -1.050 1.588 0.792 RESID 187 (W): -4.716 -0.134 -1.271 -0.745 0.366 -0.845 RESID 188 (C): -3.857 0.102 -1.006 -1.050 0.171 -0.216 RESID 189 (R): -0.460 0.028 -0.143 -0.148 1.925 0.287 RESID 190 (V): 1.588 -0.361 1.376 0.982 0.574 0.054 RESID 191 (T): -1.146 -0.090 -0.798 -1.016 -0.853 0.108 RESID 192 (K): -1.032 0.135 -2.506 -0.472 1.730 0.060 RESID 193 (V): -7.144 -0.522 0.362 1.041 -0.370 -0.338 RESID 194 (V): -1.139 -0.056 -0.677 0.765 -0.218 -0.190 RESID 195 (P): ----- -0.149 -0.494 -0.155 -0.413 ----- RESID 196 (S): -1.841 -0.895 0.209 -0.130 0.023 -0.179 RESID 197 (G): 1.981 ----- 0.163 0.085 ----- -0.405 RESID 198 (G): 1.693 ----- -0.864 1.198 ----- 0.906 RESID 199 (L): -2.103 0.081 0.383 0.942 -0.487 -0.407 RESID 200 (L): 2.000 0.094 0.376 0.932 0.098 -0.488 RESID 201 (Y): 1.239 -0.186 0.761 0.696 1.130 0.609 RESID 202 (V): 5.453 -0.014 -2.301 -0.539 1.967 0.212 RESID 203 (R): -1.533 0.353 0.881 -0.158 1.431 -0.468 RESID 204 (L): 0.032 -0.276 -1.279 0.757 -2.930 0.256 RESID 205 (V): 5.510 0.207 -0.102 -0.705 -0.304 0.754 RESID 206 (T): -5.998 0.001 0.997 -0.922 -0.333 -0.370 RESID 207 (E): 4.868 -0.413 ----- 1.660 -1.234 -0.344 RESID 210 (G): ----- ----- 0.689 -0.810 ----- ----- RESID 211 (A): 2.395 0.116 ----- -0.764 -1.504 0.259 RESID 219 (P): ----- -1.294 -1.438 1.730 -1.696 ----- RESID 220 (V): 1.385 0.540 -0.433 -3.477 2.217 -0.559 RESID 221 (E): 7.383 0.050 0.106 -2.905 -0.808 -0.054 RESID 222 (P): ----- -0.055 1.537 0.308 0.042 ----- RESID 223 (G): -1.104 ----- 1.652 0.133 ----- -0.056 RESID 224 (G): 1.015 ----- 0.317 0.038 ----- 0.129 RESID 225 (L): -4.032 -0.241 0.897 0.498 0.777 -0.320 DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 102 Average Difference: 0.568 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 120 Average Difference: 0.040 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 110 Average Difference: 0.116 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 112 Average Difference: -0.045 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 102 Average Difference: -0.308 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 102 Average Difference: -0.025 +/- 0.409 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 119.514 2.175 RESID 101 (W): HA 4.939 4.939 4.904 0.035 RESID 101 (W): C 175.716 175.716 174.645 1.071 RESID 101 (W): CA 56.771 56.771 54.928 1.843 RESID 101 (W): CB 29.973 29.973 29.912 0.061 RESID 101 (W): H 8.581 8.581 8.178 0.403 RESID 104 (P): HA 4.226 4.226 4.439 -0.213 RESID 104 (P): C 177.413 177.413 176.748 0.665 RESID 104 (P): CA 62.522 62.522 61.049 1.473 RESID 104 (P): CB 32.719 32.719 32.124 0.595 RESID 105 (E): N 119.946 119.946 118.610 1.336 RESID 105 (E): HA 4.149 4.149 4.116 0.033 RESID 105 (E): C 177.649 177.649 177.059 0.590 RESID 105 (E): CA 58.786 58.786 58.291 0.495 RESID 105 (E): CB 29.973 29.973 29.559 0.414 RESID 105 (E): H 8.673 8.673 8.719 -0.046 RESID 106 (E): N 116.207 116.207 116.836 -0.629 RESID 106 (E): HA 4.052 4.052 4.289 -0.237 RESID 106 (E): C 174.918 174.918 176.187 -1.269 RESID 106 (E): CA 59.459 59.459 57.155 2.304 RESID 106 (E): CB 32.021 32.021 29.643 2.378 RESID 106 (E): H 9.385 9.385 8.438 0.947 RESID 107 (L): N 117.569 117.569 117.797 -0.228 RESID 107 (L): HA 5.163 5.163 4.790 0.373 RESID 107 (L): C 174.044 174.044 176.341 -2.297 RESID 107 (L): CA 52.618 52.618 53.790 -1.172 RESID 107 (L): CB 46.059 46.059 44.354 1.705 RESID 107 (L): H 7.713 7.713 7.122 0.591 RESID 108 (E): N 115.925 115.925 121.393 -5.468 RESID 108 (E): HA 4.045 4.045 4.701 -0.656 RESID 108 (E): C 173.046 173.046 173.940 -0.894 RESID 108 (E): CA 53.654 53.654 54.693 -1.039 RESID 108 (E): CB 32.770 32.770 34.036 -1.266 RESID 108 (E): H 8.756 8.756 8.978 -0.222 RESID 109 (L): N 123.332 123.332 127.722 -4.390 RESID 109 (L): HA 4.394 4.394 4.497 -0.103 RESID 109 (L): C 175.840 175.840 174.942 0.898 RESID 109 (L): CA 52.430 52.430 53.390 -0.960 RESID 109 (L): CB 41.969 41.969 41.261 0.708 RESID 109 (L): H 7.578 7.578 8.230 -0.652 RESID 110 (A): N 128.901 128.901 130.276 -1.375 RESID 110 (A): HA 4.503 4.503 4.670 -0.167 RESID 110 (A): C 175.118 175.118 175.271 -0.153 RESID 110 (A): CA 50.489 50.489 50.350 0.139 RESID 110 (A): CB 21.980 21.980 22.762 -0.782 RESID 110 (A): H 8.682 8.682 8.998 -0.316 RESID 111 (L): N 121.899 121.899 123.689 -1.790 RESID 111 (L): HA 4.912 4.912 4.927 -0.015 RESID 111 (L): C 176.659 176.659 176.995 -0.336 RESID 111 (L): CA 53.987 53.987 53.863 0.124 RESID 111 (L): CB 44.021 44.021 41.891 2.130 RESID 111 (L): H 8.152 8.152 8.668 -0.516 RESID 112 (Q): N 124.125 124.125 124.196 -0.071 RESID 112 (Q): HA 4.516 4.516 4.463 0.053 RESID 112 (Q): C 175.433 175.433 175.921 -0.488 RESID 112 (Q): CA 55.219 55.219 54.241 0.978 RESID 112 (Q): CB 31.022 31.022 29.254 1.768 RESID 112 (Q): H 8.824 8.824 8.882 -0.058 RESID 113 (D): N 128.737 128.737 125.449 3.288 RESID 113 (D): HA 4.300 4.300 4.288 0.012 RESID 113 (D): C 176.072 176.072 176.234 -0.162 RESID 113 (D): CA 55.627 55.627 54.548 1.079 RESID 113 (D): CB 39.773 39.773 40.601 -0.828 RESID 113 (D): H 9.515 9.515 8.906 0.609 RESID 114 (G): N 103.271 103.271 103.270 0.001 RESID 114 (G): C 173.692 173.692 174.159 -0.467 RESID 114 (G): CA 45.514 45.514 44.969 0.545 RESID 114 (G): H 8.530 8.530 8.023 0.507 RESID 115 (Q): N 119.635 119.635 121.314 -1.679 RESID 115 (Q): HA 4.649 4.649 4.412 0.237 RESID 115 (Q): C 175.094 175.094 175.862 -0.768 RESID 115 (Q): CA 53.785 53.785 54.052 -0.267 RESID 115 (Q): CB 31.045 31.045 29.393 1.652 RESID 115 (Q): H 7.842 7.842 7.822 0.020 RESID 116 (R): N 124.694 124.694 123.468 1.226 RESID 116 (R): HA 4.718 4.718 4.361 0.357 RESID 116 (R): C 175.702 175.702 175.427 0.275 RESID 116 (R): CA 56.621 56.621 56.567 0.054 RESID 116 (R): CB 30.348 30.348 28.989 1.359 RESID 116 (R): H 8.727 8.727 8.659 0.068 RESID 117 (C): N 121.704 121.704 123.658 -1.954 RESID 117 (C): HA 4.950 4.950 4.730 0.220 RESID 117 (C): C 171.624 171.624 173.006 -1.382 RESID 117 (C): CA 56.249 56.249 57.191 -0.942 RESID 117 (C): CB 30.804 30.804 32.071 -1.267 RESID 117 (C): H 8.893 8.893 8.901 -0.008 RESID 118 (V): N 120.210 120.210 118.387 1.823 RESID 118 (V): HA 4.562 4.562 5.137 -0.575 RESID 118 (V): C 174.374 174.374 174.730 -0.356 RESID 118 (V): CA 61.711 61.711 60.431 1.280 RESID 118 (V): CB 33.294 33.294 33.465 -0.171 RESID 118 (V): H 8.236 8.236 8.511 -0.275 RESID 119 (R): N 127.170 127.170 123.137 4.033 RESID 119 (R): HA 5.185 5.185 5.006 0.179 RESID 119 (R): C 174.449 174.449 174.219 0.230 RESID 119 (R): CA 53.298 53.298 53.665 -0.367 RESID 119 (R): CB 35.028 35.028 34.382 0.646 RESID 119 (R): H 9.065 9.065 9.025 0.040 RESID 120 (A): N 125.495 125.495 122.888 2.607 RESID 120 (A): HA 4.552 4.552 4.840 -0.288 RESID 120 (A): C 178.901 178.901 176.785 2.116 RESID 120 (A): CA 52.523 52.523 51.011 1.512 RESID 120 (A): CB 18.751 18.751 20.199 -1.448 RESID 120 (A): H 8.799 8.799 8.829 -0.030 RESID 121 (R): N 125.858 125.858 125.813 0.045 RESID 121 (R): HA 4.170 4.170 4.228 -0.058 RESID 121 (R): C 175.255 175.255 176.040 -0.785 RESID 121 (R): CA 57.952 57.952 58.117 -0.166 RESID 121 (R): CB 31.133 31.133 31.004 0.129 RESID 121 (R): H 9.321 9.321 8.247 1.074 RESID 122 (L): N 118.332 118.332 119.743 -1.411 RESID 122 (L): HA 4.582 4.582 4.537 0.045 RESID 122 (L): C 174.106 174.106 175.951 -1.845 RESID 122 (L): CA 53.163 53.163 53.667 -0.504 RESID 122 (L): CB 43.568 43.568 44.035 -0.467 RESID 122 (L): H 7.687 7.687 7.916 -0.229 RESID 123 (S): N 112.317 112.317 116.586 -4.269 RESID 123 (S): HA 4.765 4.765 4.611 0.154 RESID 123 (S): C 174.796 174.796 174.264 0.532 RESID 123 (S): CA 58.708 58.708 59.014 -0.306 RESID 123 (S): CB 63.021 63.021 63.580 -0.559 RESID 123 (S): H 8.177 8.177 8.359 -0.182 RESID 124 (L): N 125.721 125.721 129.101 -3.380 RESID 124 (L): HA 4.740 4.740 4.513 0.227 RESID 124 (L): C 176.310 176.310 176.187 0.123 RESID 124 (L): CA 53.137 53.137 54.218 -1.081 RESID 124 (L): CB 43.051 43.051 42.047 1.004 RESID 124 (L): H 9.345 9.345 8.833 0.512 RESID 125 (T): N 113.632 113.632 113.872 -0.240 RESID 125 (T): HA 4.234 4.234 4.412 -0.178 RESID 125 (T): C 173.231 173.231 173.793 -0.562 RESID 125 (T): CA 60.434 60.434 60.033 0.401 RESID 125 (T): CB 70.534 70.534 70.136 0.398 RESID 125 (T): H 7.415 7.415 8.283 -0.868 RESID 126 (E): N 121.126 121.126 123.903 -2.777 RESID 126 (E): HA 3.449 3.449 4.067 -0.618 RESID 126 (E): C 177.541 177.541 177.310 0.231 RESID 126 (E): CA 58.258 58.258 56.758 1.500 RESID 126 (E): CB 29.257 29.257 28.648 0.609 RESID 126 (E): H 8.252 8.252 8.581 -0.329 RESID 127 (G): N 114.185 114.185 111.738 2.447 RESID 127 (G): C 174.618 174.618 173.473 1.145 RESID 127 (G): CA 44.839 44.839 44.858 -0.019 RESID 127 (G): H 8.747 8.747 9.154 -0.407 RESID 128 (L): N 125.575 125.575 123.226 2.349 RESID 128 (L): HA 4.002 4.002 4.452 -0.450 RESID 128 (L): C 175.097 175.097 174.742 0.355 RESID 128 (L): CA 56.743 56.743 54.769 1.974 RESID 128 (L): CB 41.777 41.777 42.769 -0.992 RESID 128 (L): H 7.386 7.386 7.545 -0.159 RESID 129 (S): N 117.876 117.876 120.774 -2.898 RESID 129 (S): HA 5.632 5.632 5.229 0.403 RESID 129 (S): C 172.463 172.463 173.349 -0.886 RESID 129 (S): CA 56.679 56.679 57.313 -0.634 RESID 129 (S): CB 67.201 67.201 66.149 1.052 RESID 129 (S): H 7.844 7.844 8.175 -0.331 RESID 130 (W): N 121.053 121.053 123.949 -2.896 RESID 130 (W): HA 5.277 5.277 4.950 0.327 RESID 130 (W): C 173.949 173.949 176.437 -2.488 RESID 130 (W): CA 58.001 58.001 56.730 1.271 RESID 130 (W): CB 32.937 32.937 31.445 1.492 RESID 130 (W): H 9.715 9.715 8.975 0.740 RESID 131 (G): N 109.234 109.234 108.429 0.805 RESID 131 (G): C 169.780 169.780 172.302 -2.522 RESID 131 (G): CA 43.517 43.517 43.395 0.121 RESID 131 (G): H 8.040 8.040 8.500 -0.460 RESID 132 (P): HA 2.708 2.708 3.511 -0.803 RESID 132 (P): C 175.245 175.245 175.296 -0.051 RESID 132 (P): CA 60.742 60.742 61.816 -1.075 RESID 132 (P): CB 35.037 35.037 31.084 3.953 RESID 133 (F): N 118.611 118.611 122.643 -4.032 RESID 133 (F): HA 4.556 4.556 4.506 0.050 RESID 133 (F): C 174.561 174.561 174.653 -0.092 RESID 133 (F): CA 55.647 55.647 55.783 -0.136 RESID 133 (F): CB 41.031 41.031 42.135 -1.103 RESID 133 (F): H 8.854 8.854 8.592 0.262 RESID 134 (Y): N 122.925 122.925 119.380 3.545 RESID 134 (Y): HA 4.753 4.753 4.756 -0.003 RESID 134 (Y): C 175.261 175.261 175.621 -0.360 RESID 134 (Y): CA 58.290 58.290 58.248 0.042 RESID 134 (Y): CB 38.154 38.154 41.560 -3.406 RESID 134 (Y): H 8.735 8.735 8.730 0.005 RESID 135 (G): N 111.845 111.845 108.629 3.216 RESID 135 (G): C 171.876 171.876 172.720 -0.844 RESID 135 (G): CA 44.964 44.964 44.982 -0.018 RESID 135 (G): H 7.892 7.892 8.234 -0.342 RESID 136 (S): N 111.553 111.553 116.230 -4.677 RESID 136 (S): HA 4.603 4.603 4.906 -0.303 RESID 136 (S): C 171.887 171.887 173.643 -1.756 RESID 136 (S): CA 57.276 57.276 57.414 -0.138 RESID 136 (S): CB 65.882 65.882 66.060 -0.178 RESID 136 (S): H 8.719 8.719 8.453 0.266 RESID 137 (I): N 122.010 122.010 121.874 0.136 RESID 137 (I): HA 4.559 4.559 4.187 0.372 RESID 137 (I): C 175.751 175.751 175.548 0.203 RESID 137 (I): CA 60.788 60.788 59.600 1.188 RESID 137 (I): CB 39.372 39.372 38.760 0.612 RESID 137 (I): H 8.609 8.609 8.472 0.137 RESID 138 (Q): N 127.192 127.192 125.158 2.034 RESID 138 (Q): HA 4.686 4.686 4.246 0.440 RESID 138 (Q): C 175.218 175.218 174.699 0.519 RESID 138 (Q): CA 54.394 54.394 56.526 -2.132 RESID 138 (Q): CB 31.463 31.463 28.338 3.125 RESID 138 (Q): H 8.897 8.897 8.437 0.460 RESID 139 (T): N 118.272 118.272 119.551 -1.279 RESID 139 (T): HA 4.822 4.822 4.624 0.198 RESID 139 (T): C 174.453 174.453 174.188 0.265 RESID 139 (T): CA 61.273 61.273 61.671 -0.398 RESID 139 (T): CB 69.879 69.879 72.017 -2.139 RESID 139 (T): H 8.614 8.614 8.172 0.442 RESID 140 (R): N 125.609 125.609 125.203 0.406 RESID 140 (R): HA 4.368 4.368 4.561 -0.193 RESID 140 (R): C 175.791 175.791 175.757 0.034 RESID 140 (R): CA 56.130 56.130 55.886 0.244 RESID 140 (R): CB 31.394 31.394 28.920 2.474 RESID 140 (R): H 8.427 8.427 8.897 -0.470 RESID 141 (A): N 126.259 126.259 126.766 -0.507 RESID 141 (A): HA 4.321 4.321 4.341 -0.020 RESID 141 (A): C 177.438 177.438 177.016 0.422 RESID 141 (A): CA 52.549 52.549 51.825 0.724 RESID 141 (A): CB 19.065 19.065 18.865 0.200 RESID 141 (A): H 8.514 8.514 8.636 -0.122 RESID 142 (L): N 121.708 121.708 117.490 4.218 RESID 142 (L): HA 4.366 4.366 4.080 0.286 RESID 142 (L): C 177.090 177.090 175.170 1.920 RESID 142 (L): CA 54.990 54.990 55.088 -0.098 RESID 142 (L): CB 42.582 42.582 42.606 -0.024 RESID 142 (L): H 8.197 8.197 7.543 0.654 RESID 143 (S): N 118.236 118.236 115.852 2.384 RESID 143 (S): HA 4.845 4.845 4.855 -0.010 RESID 143 (S): C 173.493 173.493 173.180 0.313 RESID 143 (S): CA 55.931 55.931 55.131 0.800 RESID 143 (S): CB 64.046 64.046 65.067 -1.021 RESID 143 (S): H 8.418 8.418 8.160 0.258 RESID 144 (P): HA 4.425 4.425 4.466 -0.041 RESID 144 (P): C 177.228 177.228 176.518 0.710 RESID 144 (P): CA 64.026 64.026 64.159 -0.133 RESID 144 (P): CB 32.005 32.005 31.967 0.038 RESID 145 (E): N 118.249 118.249 116.303 1.946 RESID 145 (E): HA 4.264 4.264 4.365 -0.101 RESID 145 (E): C 176.258 176.258 177.097 -0.839 RESID 145 (E): CA 57.105 57.105 56.442 0.663 RESID 145 (E): CB 29.558 29.558 30.552 -0.994 RESID 145 (E): H 8.479 8.479 8.122 0.357 RESID 146 (R): N 119.556 119.556 120.403 -0.847 RESID 146 (R): HA 4.357 4.357 4.565 -0.208 RESID 146 (R): C 175.537 175.537 175.650 -0.113 RESID 146 (R): CA 55.963 55.963 55.101 0.862 RESID 146 (R): CB 29.289 29.289 31.703 -2.414 RESID 146 (R): H 7.814 7.814 7.880 -0.066 RESID 149 (P): HA 4.467 4.467 4.309 0.158 RESID 149 (P): C 177.074 177.074 177.226 -0.152 RESID 149 (P): CA 63.412 63.412 63.439 -0.027 RESID 149 (P): CB 32.238 32.238 32.010 0.228 RESID 150 (G): N 108.783 108.783 107.621 1.162 RESID 150 (G): C 171.221 171.221 173.408 -2.187 RESID 150 (G): CA 44.560 44.560 45.233 -0.673 RESID 150 (G): H 8.139 8.139 8.153 -0.014 RESID 151 (P): HA 4.481 4.481 4.486 -0.005 RESID 151 (P): C 176.909 176.909 176.191 0.718 RESID 151 (P): CA 62.663 62.663 63.544 -0.881 RESID 151 (P): CB 32.428 32.428 31.617 0.811 RESID 152 (A): N 124.176 124.176 121.606 2.570 RESID 152 (A): HA 4.250 4.250 4.240 0.010 RESID 152 (A): C 177.242 177.242 177.380 -0.138 RESID 152 (A): CA 53.534 53.534 52.854 0.680 RESID 152 (A): CB 19.332 19.332 19.476 -0.144 RESID 152 (A): H 8.638 8.638 7.591 1.047 RESID 153 (V): N 116.171 116.171 118.521 -2.350 RESID 153 (V): HA 4.906 4.906 4.324 0.582 RESID 153 (V): C 175.243 175.243 174.063 1.180 RESID 153 (V): CA 60.323 60.323 60.793 -0.470 RESID 153 (V): CB 34.073 34.073 33.097 0.976 RESID 153 (V): H 7.655 7.655 7.261 0.394 RESID 154 (T): N 117.976 117.976 118.758 -0.782 RESID 154 (T): HA 4.547 4.547 4.555 -0.008 RESID 154 (T): C 172.201 172.201 173.154 -0.953 RESID 154 (T): CA 60.572 60.572 58.980 1.592 RESID 154 (T): CB 71.880 71.880 70.989 0.891 RESID 154 (T): H 8.834 8.834 8.154 0.680 RESID 155 (L): N 125.573 125.573 120.743 4.830 RESID 155 (L): HA 4.435 4.435 4.711 -0.276 RESID 155 (L): C 174.919 174.919 176.811 -1.892 RESID 155 (L): CA 54.200 54.200 54.901 -0.701 RESID 155 (L): CB 43.344 43.344 40.847 2.497 RESID 155 (L): H 8.725 8.725 8.533 0.192 RESID 156 (M): N 129.631 129.631 125.815 3.816 RESID 156 (M): HA 4.831 4.831 4.544 0.287 RESID 156 (M): C 174.332 174.332 174.828 -0.496 RESID 156 (M): CA 54.277 54.277 55.177 -0.900 RESID 156 (M): CB 30.842 30.842 31.823 -0.981 RESID 156 (M): H 9.046 9.046 8.214 0.832 RESID 157 (V): N 114.943 114.943 120.803 -5.860 RESID 157 (V): HA 4.781 4.781 4.622 0.159 RESID 157 (V): C 175.150 175.150 175.170 -0.020 RESID 157 (V): CA 58.419 58.419 58.710 -0.291 RESID 157 (V): CB 36.266 36.266 33.697 2.570 RESID 157 (V): H 7.392 7.392 7.804 -0.412 RESID 158 (D): N 121.797 121.797 120.118 1.679 RESID 158 (D): HA 4.490 4.490 4.729 -0.239 RESID 158 (D): C 177.393 177.393 177.753 -0.360 RESID 158 (D): CA 55.171 55.171 53.134 2.037 RESID 158 (D): CB 42.484 42.484 43.158 -0.674 RESID 158 (D): H 8.917 8.917 8.580 0.337 RESID 159 (E): N 122.457 122.457 122.396 0.061 RESID 159 (E): HA 3.867 3.867 4.184 -0.317 RESID 159 (E): C 177.007 177.007 176.782 0.225 RESID 159 (E): CA 59.472 59.472 58.316 1.156 RESID 159 (E): CB 29.512 29.512 29.183 0.329 RESID 159 (E): H 8.778 8.778 8.796 -0.018 RESID 160 (S): N 111.958 111.958 113.509 -1.551 RESID 160 (S): HA 4.369 4.369 4.446 -0.077 RESID 160 (S): C 174.257 174.257 174.393 -0.136 RESID 160 (S): CA 58.486 58.486 58.261 0.225 RESID 160 (S): CB 63.796 63.796 63.931 -0.135 RESID 160 (S): H 8.346 8.346 8.001 0.345 RESID 161 (C): N 124.230 124.230 123.365 0.865 RESID 161 (C): HA 4.325 4.325 4.274 0.051 RESID 161 (C): C 177.266 177.266 176.716 0.550 RESID 161 (C): CA 59.255 59.255 59.614 -0.358 RESID 161 (C): CB 27.776 27.776 28.743 -0.967 RESID 161 (C): H 7.860 7.860 7.803 0.057 RESID 162 (W): N 132.216 132.216 128.170 4.046 RESID 162 (W): HA 4.261 4.261 4.592 -0.331 RESID 162 (W): C 176.655 176.655 176.393 0.262 RESID 162 (W): CA 59.570 59.570 58.045 1.525 RESID 162 (W): CB 27.763 27.763 27.459 0.304 RESID 162 (W): H 8.297 8.297 8.872 -0.575 RESID 163 (L): N 118.647 118.647 120.123 -1.476 RESID 163 (L): HA 3.156 3.156 3.304 -0.148 RESID 163 (L): C 179.052 179.052 178.683 0.369 RESID 163 (L): CA 56.800 56.800 56.752 0.048 RESID 163 (L): CB 41.697 41.697 40.337 1.360 RESID 163 (L): H 6.557 6.557 6.644 -0.087 RESID 164 (R): N 114.192 114.192 115.680 -1.488 RESID 164 (R): HA 3.842 3.842 4.195 -0.353 RESID 164 (R): C 176.507 176.507 177.019 -0.512 RESID 164 (R): CA 58.043 58.043 57.558 0.485 RESID 164 (R): CB 30.289 30.289 30.002 0.287 RESID 164 (R): H 7.380 7.380 7.360 0.020 RESID 165 (M): N 115.197 115.197 117.741 -2.544 RESID 165 (M): HA 4.394 4.394 4.462 -0.068 RESID 165 (M): C 176.330 176.330 176.099 0.231 RESID 165 (M): CA 55.206 55.206 56.104 -0.898 RESID 165 (M): CB 33.038 33.038 34.001 -0.963 RESID 165 (M): H 7.893 7.893 7.473 0.420 RESID 166 (L): N 118.629 118.629 120.864 -2.235 RESID 166 (L): HA 4.432 4.432 4.626 -0.194 RESID 166 (L): C 174.419 174.419 174.695 -0.276 RESID 166 (L): CA 52.573 52.573 52.166 0.407 RESID 166 (L): CB 42.127 42.127 41.646 0.481 RESID 166 (L): H 6.970 6.970 7.048 -0.078 RESID 167 (P): HA 4.540 4.540 4.569 -0.029 RESID 167 (P): C 175.900 175.900 176.211 -0.311 RESID 167 (P): CA 63.100 63.100 62.666 0.433 RESID 167 (P): CB 31.647 31.647 32.247 -0.600 RESID 168 (Q): N 122.538 122.538 123.291 -0.753 RESID 168 (Q): HA 5.512 5.512 4.789 0.723 RESID 168 (Q): C 177.666 177.666 176.041 1.625 RESID 168 (Q): CA 54.104 54.104 56.036 -1.932 RESID 168 (Q): CB 29.767 29.767 29.570 0.197 RESID 168 (Q): H 8.520 8.520 8.617 -0.097 RESID 169 (V): N 116.078 116.078 120.234 -4.156 RESID 169 (V): HA 4.859 4.859 4.525 0.334 RESID 169 (V): C 176.343 176.343 175.185 1.158 RESID 169 (V): CA 58.940 58.940 60.360 -1.420 RESID 169 (V): CB 34.611 34.611 33.602 1.009 RESID 169 (V): H 9.070 9.070 8.342 0.728 RESID 170 (L): N 118.127 118.127 122.263 -4.136 RESID 170 (L): HA 4.592 4.592 4.505 0.087 RESID 170 (L): C 178.106 178.106 176.740 1.366 RESID 170 (L): CA 55.888 55.888 54.601 1.287 RESID 170 (L): CB 43.934 43.934 41.784 2.150 RESID 170 (L): H 8.616 8.616 8.431 0.185 RESID 171 (T): N 106.822 106.822 111.616 -4.794 RESID 171 (T): HA 4.795 4.795 4.475 0.320 RESID 171 (T): C 174.293 174.293 174.691 -0.398 RESID 171 (T): CA 58.935 58.935 60.535 -1.600 RESID 171 (T): CB 71.215 71.215 70.390 0.825 RESID 171 (T): H 7.224 7.224 7.441 -0.217 RESID 172 (E): N 121.961 121.961 125.046 -3.085 RESID 172 (E): HA 3.836 3.836 4.002 -0.166 RESID 172 (E): C 178.898 178.898 178.057 0.841 RESID 172 (E): CA 59.547 59.547 59.507 0.040 RESID 172 (E): CB 29.759 29.759 29.476 0.283 RESID 172 (E): H 9.059 9.059 9.151 -0.092 RESID 173 (E): N 117.271 117.271 118.409 -1.138 RESID 173 (E): HA 3.977 3.977 4.073 -0.096 RESID 173 (E): C 177.243 177.243 177.872 -0.629 RESID 173 (E): CA 59.538 59.538 59.074 0.464 RESID 173 (E): CB 29.077 29.077 28.826 0.251 RESID 173 (E): H 8.683 8.683 8.866 -0.183 RESID 174 (A): N 118.548 118.548 120.837 -2.289 RESID 174 (A): HA 4.151 4.151 4.329 -0.178 RESID 174 (A): C 177.191 177.191 177.381 -0.190 RESID 174 (A): CA 52.406 52.406 52.539 -0.133 RESID 174 (A): CB 19.554 19.554 18.891 0.663 RESID 174 (A): H 7.246 7.246 7.243 0.003 RESID 175 (A): N 121.587 121.587 120.469 1.118 RESID 175 (A): HA 4.277 4.277 4.440 -0.163 RESID 175 (A): C 176.928 176.928 176.395 0.533 RESID 175 (A): CA 51.969 51.969 52.218 -0.249 RESID 175 (A): CB 21.709 21.709 19.950 1.759 RESID 175 (A): H 7.251 7.251 7.435 -0.184 RESID 176 (N): N 115.090 115.090 117.707 -2.617 RESID 176 (N): HA 4.831 4.831 4.995 -0.164 RESID 176 (N): C 176.966 176.966 175.073 1.893 RESID 176 (N): CA 51.821 51.821 52.409 -0.588 RESID 176 (N): CB 38.915 38.915 41.150 -2.235 RESID 176 (N): H 8.906 8.906 8.369 0.537 RESID 177 (S): N 108.922 108.922 116.626 -7.704 RESID 177 (S): HA 5.768 5.768 5.387 0.381 RESID 177 (S): C 174.000 174.000 172.769 1.231 RESID 177 (S): CA 57.727 57.727 57.916 -0.189 RESID 177 (S): CB 66.424 66.424 65.843 0.582 RESID 177 (S): H 8.233 8.233 7.630 0.603 RESID 178 (E): N 119.202 119.202 123.868 -4.666 RESID 178 (E): HA 5.781 5.781 5.386 0.395 RESID 178 (E): C 174.864 174.864 175.403 -0.539 RESID 178 (E): CA 54.313 54.313 54.475 -0.162 RESID 178 (E): CB 33.502 33.502 32.709 0.793 RESID 178 (E): H 9.621 9.621 8.951 0.670 RESID 179 (I): N 122.055 122.055 122.414 -0.359 RESID 179 (I): HA 5.569 5.569 5.267 0.302 RESID 179 (I): C 173.122 173.122 174.846 -1.724 RESID 179 (I): CA 59.640 59.640 60.142 -0.502 RESID 179 (I): CB 40.847 40.847 39.359 1.488 RESID 179 (I): H 8.330 8.330 9.051 -0.721 RESID 180 (Y): N 122.320 122.320 124.293 -1.973 RESID 180 (Y): HA 5.146 5.146 5.156 -0.010 RESID 180 (Y): C 171.960 171.960 173.992 -2.032 RESID 180 (Y): CA 54.643 54.643 54.953 -0.310 RESID 180 (Y): CB 41.379 41.379 41.170 0.209 RESID 180 (Y): H 8.485 8.485 9.095 -0.610 RESID 181 (R): N 121.212 121.212 120.723 0.489 RESID 181 (R): HA 5.237 5.237 5.191 0.046 RESID 181 (R): C 176.254 176.254 176.100 0.154 RESID 181 (R): CA 54.638 54.638 54.882 -0.244 RESID 181 (R): CB 32.537 32.537 30.382 2.155 RESID 181 (R): H 8.982 8.982 8.710 0.272 RESID 182 (K): N 127.593 127.593 126.597 0.996 RESID 182 (K): HA 4.527 4.527 4.478 0.049 RESID 182 (K): C 175.574 175.574 174.928 0.646 RESID 182 (K): CA 56.775 56.775 55.667 1.108 RESID 182 (K): CB 35.250 35.250 33.871 1.379 RESID 182 (K): H 9.295 9.295 9.144 0.151 RESID 183 (D): N 127.652 127.652 127.469 0.183 RESID 183 (D): HA 4.284 4.284 4.350 -0.066 RESID 183 (D): C 175.070 175.070 175.917 -0.847 RESID 183 (D): CA 56.480 56.480 55.056 1.425 RESID 183 (D): CB 39.068 39.068 40.626 -1.558 RESID 183 (D): H 9.479 9.479 9.176 0.303 RESID 184 (D): N 115.373 115.373 117.415 -2.042 RESID 184 (D): HA 4.449 4.449 4.404 0.045 RESID 184 (D): C 174.163 174.163 173.998 0.165 RESID 184 (D): CA 55.076 55.076 55.421 -0.345 RESID 184 (D): CB 40.167 40.167 40.908 -0.741 RESID 184 (D): H 8.835 8.835 8.801 0.034 RESID 185 (A): N 121.204 121.204 117.528 3.676 RESID 185 (A): HA 4.736 4.736 4.709 0.027 RESID 185 (A): C 174.769 174.769 175.359 -0.590 RESID 185 (A): CA 50.953 50.953 50.657 0.296 RESID 185 (A): CB 23.287 23.287 22.097 1.190 RESID 185 (A): H 7.907 7.907 7.238 0.669 RESID 186 (L): N 116.380 116.380 119.549 -3.169 RESID 186 (L): HA 5.202 5.202 5.144 0.058 RESID 186 (L): C 175.730 175.730 176.072 -0.342 RESID 186 (L): CA 53.001 53.001 53.873 -0.872 RESID 186 (L): CB 44.217 44.217 43.377 0.840 RESID 186 (L): H 8.700 8.700 8.382 0.318 RESID 187 (W): N 119.386 119.386 122.254 -2.868 RESID 187 (W): HA 4.899 4.899 4.918 -0.019 RESID 187 (W): C 173.711 173.711 174.601 -0.890 RESID 187 (W): CA 55.619 55.619 56.456 -0.837 RESID 187 (W): CB 32.305 32.305 32.976 -0.671 RESID 187 (W): H 8.502 8.502 9.205 -0.703 RESID 188 (C): N 120.281 120.281 121.736 -1.455 RESID 188 (C): HA 5.980 5.980 6.062 -0.082 RESID 188 (C): C 173.044 173.044 173.629 -0.585 RESID 188 (C): CA 55.965 55.965 56.526 -0.561 RESID 188 (C): CB 30.255 30.255 30.726 -0.471 RESID 188 (C): H 9.296 9.296 9.444 -0.148 RESID 189 (R): N 127.412 127.412 127.151 0.261 RESID 189 (R): HA 5.763 5.763 5.348 0.415 RESID 189 (R): C 174.909 174.909 174.426 0.483 RESID 189 (R): CA 53.595 53.595 53.979 -0.384 RESID 189 (R): CB 35.422 35.422 33.668 1.754 RESID 189 (R): H 9.656 9.656 9.178 0.477 RESID 190 (V): N 126.214 126.214 124.050 2.164 RESID 190 (V): HA 4.385 4.385 4.724 -0.339 RESID 190 (V): C 178.228 178.228 176.448 1.780 RESID 190 (V): CA 63.620 63.620 62.039 1.581 RESID 190 (V): CB 32.536 32.536 31.651 0.885 RESID 190 (V): H 9.007 9.007 8.892 0.115 RESID 191 (T): N 120.028 120.028 122.244 -2.216 RESID 191 (T): HA 4.405 4.405 4.312 0.093 RESID 191 (T): C 174.280 174.280 174.961 -0.681 RESID 191 (T): CA 62.039 62.039 63.669 -1.629 RESID 191 (T): CB 68.849 68.849 69.471 -0.622 RESID 191 (T): H 8.978 8.978 8.496 0.482 RESID 192 (K): N 121.245 121.245 121.842 -0.597 RESID 192 (K): HA 4.611 4.611 4.483 0.128 RESID 192 (K): C 172.664 172.664 175.178 -2.514 RESID 192 (K): CA 54.687 54.687 54.652 0.035 RESID 192 (K): CB 36.283 36.283 35.155 1.128 RESID 192 (K): H 7.601 7.601 7.492 0.109 RESID 193 (V): N 116.146 116.146 122.156 -6.010 RESID 193 (V): HA 4.072 4.072 4.353 -0.281 RESID 193 (V): C 177.044 177.044 176.571 0.473 RESID 193 (V): CA 63.908 63.908 62.554 1.353 RESID 193 (V): CB 31.718 31.718 31.772 -0.054 RESID 193 (V): H 8.041 8.041 8.358 -0.317 RESID 194 (V): N 129.003 129.003 129.284 -0.281 RESID 194 (V): HA 4.651 4.651 4.695 -0.044 RESID 194 (V): C 173.263 173.263 174.266 -1.003 RESID 194 (V): CA 58.747 58.747 58.220 0.527 RESID 194 (V): CB 34.609 34.609 34.766 -0.156 RESID 194 (V): H 8.061 8.061 8.326 -0.265 RESID 195 (P): HA 4.498 4.498 4.585 -0.087 RESID 195 (P): C 175.914 175.914 176.496 -0.582 RESID 195 (P): CA 61.990 61.990 62.100 -0.110 RESID 195 (P): CB 32.148 32.148 32.600 -0.452 RESID 196 (S): N 114.004 114.004 116.334 -2.330 RESID 196 (S): HA 3.441 3.441 4.278 -0.837 RESID 196 (S): C 176.302 176.302 175.906 0.396 RESID 196 (S): CA 60.396 60.396 59.233 1.163 RESID 196 (S): CB 62.734 62.734 62.237 0.497 RESID 196 (S): H 8.192 8.192 8.299 -0.107 RESID 197 (G): N 116.467 116.467 115.182 1.285 RESID 197 (G): C 174.257 174.257 174.445 -0.188 RESID 197 (G): CA 45.198 45.198 44.851 0.347 RESID 197 (G): H 8.741 8.741 9.135 -0.394 RESID 198 (G): N 109.849 109.849 108.452 1.397 RESID 198 (G): C 172.252 172.252 173.144 -0.892 RESID 198 (G): CA 44.867 44.867 43.469 1.398 RESID 198 (G): H 8.863 8.863 8.122 0.741 RESID 199 (L): N 121.635 121.635 121.335 0.300 RESID 199 (L): HA 4.696 4.696 4.686 0.010 RESID 199 (L): C 177.634 177.634 177.118 0.516 RESID 199 (L): CA 55.030 55.030 53.879 1.151 RESID 199 (L): CB 42.253 42.253 42.972 -0.719 RESID 199 (L): H 8.058 8.058 8.298 -0.240 RESID 200 (L): N 121.810 121.810 118.019 3.791 RESID 200 (L): HA 4.930 4.930 4.706 0.224 RESID 200 (L): C 175.286 175.286 174.690 0.596 RESID 200 (L): CA 54.772 54.772 53.757 1.015 RESID 200 (L): CB 44.270 44.270 44.307 -0.037 RESID 200 (L): H 7.405 7.405 7.689 -0.284 RESID 201 (Y): N 119.080 119.080 117.533 1.547 RESID 201 (Y): HA 4.757 4.757 4.900 -0.143 RESID 201 (Y): C 175.450 175.450 174.558 0.892 RESID 201 (Y): CA 57.667 57.667 56.486 1.181 RESID 201 (Y): CB 42.420 42.420 41.784 0.636 RESID 201 (Y): H 9.097 9.097 8.593 0.504 RESID 202 (V): N 126.404 126.404 121.795 4.609 RESID 202 (V): HA 5.288 5.288 5.046 0.242 RESID 202 (V): C 172.002 172.002 174.346 -2.344 RESID 202 (V): CA 58.901 58.901 59.645 -0.744 RESID 202 (V): CB 36.842 36.842 33.857 2.985 RESID 202 (V): H 9.190 9.190 8.867 0.323 RESID 203 (R): N 126.705 126.705 129.451 -2.746 RESID 203 (R): HA 5.182 5.182 4.799 0.383 RESID 203 (R): C 175.399 175.399 174.358 1.041 RESID 203 (R): CA 53.671 53.671 54.239 -0.568 RESID 203 (R): CB 34.863 34.863 33.169 1.694 RESID 203 (R): H 8.172 8.172 8.429 -0.257 RESID 204 (L): N 124.736 124.736 126.042 -1.306 RESID 204 (L): HA 4.597 4.597 5.203 -0.606 RESID 204 (L): C 175.703 175.703 176.775 -1.072 RESID 204 (L): CA 54.272 54.272 53.437 0.835 RESID 204 (L): CB 40.785 40.785 43.642 -2.857 RESID 204 (L): H 8.779 8.779 8.725 0.054 RESID 205 (V): N 126.242 126.242 123.273 2.969 RESID 205 (V): HA 4.100 4.100 3.918 0.182 RESID 205 (V): C 175.724 175.724 175.037 0.687 RESID 205 (V): CA 63.105 63.105 63.906 -0.801 RESID 205 (V): CB 32.380 32.380 32.393 -0.013 RESID 205 (V): H 8.847 8.847 8.047 0.800 RESID 206 (T): N 117.425 117.425 122.891 -5.466 RESID 206 (T): HA 4.357 4.357 4.517 -0.160 RESID 206 (T): C 174.554 174.554 174.505 0.049 RESID 206 (T): CA 61.378 61.378 61.572 -0.194 RESID 206 (T): CB 69.877 69.877 69.658 0.219 RESID 206 (T): H 8.152 8.152 7.991 0.161 RESID 207 (E): N 123.543 123.543 124.253 -0.710 RESID 207 (E): HA 4.426 4.426 4.293 0.133 RESID 207 (E): CA 54.564 54.564 55.385 -0.820 RESID 207 (E): CB 29.469 29.469 28.782 0.688 RESID 207 (E): H 8.205 8.205 8.519 -0.314 RESID 210 (G): C 173.289 173.289 173.569 -0.280 RESID 210 (G): CA 45.022 45.022 44.958 0.064 RESID 211 (A): N 125.193 125.193 123.726 1.467 RESID 211 (A): HA 4.591 4.591 4.672 -0.081 RESID 211 (A): CA 50.442 50.442 49.302 1.140 RESID 211 (A): CB 18.119 18.119 19.551 -1.432 RESID 211 (A): H 8.108 8.108 8.076 0.032 RESID 219 (P): HA 4.438 4.438 4.402 0.036 RESID 219 (P): C 176.795 176.795 176.304 0.491 RESID 219 (P): CA 62.941 62.941 63.023 -0.082 RESID 219 (P): CB 31.968 31.968 32.064 -0.096 RESID 220 (V): N 120.453 120.453 117.706 2.747 RESID 220 (V): HA 4.106 4.106 4.322 -0.216 RESID 220 (V): C 175.889 175.889 175.128 0.761 RESID 220 (V): CA 62.035 62.035 62.240 -0.205 RESID 220 (V): CB 32.842 32.842 32.949 -0.107 RESID 220 (V): H 8.188 8.188 8.416 -0.228 RESID 221 (E): N 126.286 126.286 122.613 3.673 RESID 221 (E): HA 4.624 4.624 4.787 -0.163 RESID 221 (E): C 174.647 174.647 174.919 -0.272 RESID 221 (E): CA 54.194 54.194 52.669 1.525 RESID 221 (E): CB 29.494 29.494 31.359 -1.865 RESID 221 (E): H 8.473 8.473 7.804 0.669 RESID 222 (P): HA 4.399 4.399 4.283 0.116 RESID 222 (P): C 177.800 177.800 177.542 0.258 RESID 222 (P): CA 63.817 63.817 63.113 0.704 RESID 222 (P): CB 31.940 31.940 31.550 0.390 RESID 223 (G): N 109.659 109.659 114.748 -5.089 RESID 223 (G): C 174.876 174.876 175.342 -0.466 RESID 223 (G): CA 45.329 45.329 45.243 0.086 RESID 223 (G): H 8.537 8.537 8.426 0.111 RESID 224 (G): N 108.910 108.910 110.271 -1.361 RESID 224 (G): C 173.972 173.972 175.051 -1.079 RESID 224 (G): CA 45.186 45.186 46.426 -1.240 RESID 224 (G): H 8.257 8.257 7.943 0.314 RESID 225 (L): N 121.779 121.779 121.203 0.576 RESID 225 (L): HA 4.362 4.362 4.307 0.055 RESID 225 (L): C 176.883 176.883 175.767 1.116 RESID 225 (L): CA 54.765 54.765 54.510 0.255 RESID 225 (L): CB 42.492 42.492 42.865 -0.373 RESID 225 (L): H 8.109 8.109 7.928 0.181 N HA C CA CB H RESID 104 (P): ----- -0.213 0.665 1.473 0.595 ----- RESID 105 (E): 1.336 0.033 0.590 0.495 0.414 -0.046 RESID 106 (E): -0.629 -0.237 -1.269 2.304 2.378 0.947 RESID 107 (L): -0.228 0.373 -2.297 -1.172 1.705 0.591 RESID 108 (E): -5.468 -0.656 -0.894 -1.039 -1.266 -0.222 RESID 109 (L): -4.390 -0.103 0.898 -0.960 0.708 -0.652 RESID 110 (A): -1.375 -0.167 -0.153 0.139 -0.782 -0.316 RESID 111 (L): -1.790 -0.015 -0.336 0.124 2.130 -0.516 RESID 112 (Q): -0.071 0.053 -0.488 0.978 1.768 -0.058 RESID 113 (D): 3.288 0.012 -0.162 1.079 -0.828 0.609 RESID 114 (G): 0.001 ----- -0.467 0.545 ----- 0.507 RESID 115 (Q): -1.679 0.237 -0.768 -0.267 1.652 0.020 RESID 116 (R): 1.226 0.357 0.275 0.054 1.359 0.068 RESID 117 (C): -1.954 0.220 -1.382 -0.942 -1.267 -0.008 RESID 118 (V): 1.823 -0.575 -0.356 1.280 -0.171 -0.275 RESID 119 (R): 4.033 0.179 0.230 -0.367 0.646 0.040 RESID 120 (A): 2.607 -0.288 2.116 1.512 -1.448 -0.030 RESID 121 (R): 0.045 -0.058 -0.785 -0.166 0.129 1.074 RESID 122 (L): -1.411 0.045 -1.845 -0.504 -0.467 -0.229 RESID 123 (S): -4.269 0.154 0.532 -0.306 -0.559 -0.182 RESID 124 (L): -3.380 0.227 0.123 -1.081 1.004 0.512 RESID 125 (T): -0.240 -0.178 -0.562 0.401 0.398 -0.868 RESID 126 (E): -2.777 -0.618 0.231 1.500 0.609 -0.329 RESID 127 (G): 2.447 ----- 1.145 -0.019 ----- -0.407 RESID 128 (L): 2.349 -0.450 0.355 1.974 -0.992 -0.159 RESID 129 (S): -2.898 0.403 -0.886 -0.634 1.052 -0.331 RESID 130 (W): -2.896 0.327 -2.488 1.271 1.492 0.740 RESID 131 (G): 0.805 ----- -2.522 0.121 ----- -0.460 RESID 132 (P): ----- -0.803 -0.051 -1.075 3.953 ----- RESID 133 (F): -4.032 0.050 -0.092 -0.136 -1.103 0.262 RESID 134 (Y): 3.545 -0.003 -0.360 0.042 -3.406 0.005 RESID 135 (G): 3.216 ----- -0.844 -0.018 ----- -0.342 RESID 136 (S): -4.677 -0.303 -1.756 -0.138 -0.178 0.266 RESID 137 (I): 0.136 0.372 0.203 1.188 0.612 0.137 RESID 138 (Q): 2.034 0.440 0.519 -2.132 3.125 0.460 RESID 139 (T): -1.279 0.198 0.265 -0.398 -2.139 0.442 RESID 140 (R): 0.406 -0.193 0.034 0.244 2.474 -0.470 RESID 141 (A): -0.507 -0.020 0.422 0.724 0.200 -0.122 RESID 142 (L): 4.218 0.286 1.920 -0.098 -0.024 0.654 RESID 143 (S): 2.384 -0.010 0.313 0.800 -1.021 0.258 RESID 144 (P): ----- -0.041 0.710 -0.133 0.038 ----- RESID 145 (E): 1.946 -0.101 -0.839 0.663 -0.994 0.357 RESID 146 (R): -0.847 -0.208 -0.113 0.862 -2.414 -0.066 RESID 149 (P): ----- 0.158 -0.152 -0.027 0.228 ----- RESID 150 (G): 1.162 ----- -2.187 -0.673 ----- -0.014 RESID 151 (P): ----- -0.005 0.718 -0.881 0.811 ----- RESID 152 (A): 2.570 0.010 -0.138 0.680 -0.144 1.047 RESID 153 (V): -2.350 0.582 1.180 -0.470 0.976 0.394 RESID 154 (T): -0.782 -0.008 -0.953 1.592 0.891 0.680 RESID 155 (L): 4.830 -0.276 -1.892 -0.701 2.497 0.192 RESID 156 (M): 3.816 0.287 -0.496 -0.900 -0.981 0.832 RESID 157 (V): -5.860 0.159 -0.020 -0.291 2.570 -0.412 RESID 158 (D): 1.679 -0.239 -0.360 2.037 -0.674 0.337 RESID 159 (E): 0.061 -0.317 0.225 1.156 0.329 -0.018 RESID 160 (S): -1.551 -0.077 -0.136 0.225 -0.135 0.345 RESID 161 (C): 0.865 0.051 0.550 -0.358 -0.967 0.057 RESID 162 (W): 4.046 -0.331 0.262 1.525 0.304 -0.575 RESID 163 (L): -1.476 -0.148 0.369 0.048 1.360 -0.087 RESID 164 (R): -1.488 -0.353 -0.512 0.485 0.287 0.020 RESID 165 (M): -2.544 -0.068 0.231 -0.898 -0.963 0.420 RESID 166 (L): -2.235 -0.194 -0.276 0.407 0.481 -0.078 RESID 167 (P): ----- -0.029 -0.311 0.433 -0.600 ----- RESID 168 (Q): -0.753 0.723 1.625 -1.932 0.197 -0.097 RESID 169 (V): -4.156 0.334 1.158 -1.420 1.009 0.728 RESID 170 (L): -4.136 0.087 1.366 1.287 2.150 0.185 RESID 171 (T): -4.794 0.320 -0.398 -1.600 0.825 -0.217 RESID 172 (E): -3.085 -0.166 0.841 0.040 0.283 -0.092 RESID 173 (E): -1.138 -0.096 -0.629 0.464 0.251 -0.183 RESID 174 (A): -2.289 -0.178 -0.190 -0.133 0.663 0.003 RESID 175 (A): 1.118 -0.163 0.533 -0.249 1.759 -0.184 RESID 176 (N): -2.617 -0.164 1.893 -0.588 -2.235 0.537 RESID 177 (S): -7.704 0.381 1.231 -0.189 0.582 0.603 RESID 178 (E): -4.666 0.395 -0.539 -0.162 0.793 0.670 RESID 179 (I): -0.359 0.302 -1.724 -0.502 1.488 -0.721 RESID 180 (Y): -1.973 -0.010 -2.032 -0.310 0.209 -0.610 RESID 181 (R): 0.489 0.046 0.154 -0.244 2.155 0.272 RESID 182 (K): 0.996 0.049 0.646 1.108 1.379 0.151 RESID 183 (D): 0.183 -0.066 -0.847 1.425 -1.558 0.303 RESID 184 (D): -2.042 0.045 0.165 -0.345 -0.741 0.034 RESID 185 (A): 3.676 0.027 -0.590 0.296 1.190 0.669 RESID 186 (L): -3.169 0.058 -0.342 -0.872 0.840 0.318 RESID 187 (W): -2.868 -0.019 -0.890 -0.837 -0.671 -0.703 RESID 188 (C): -1.455 -0.082 -0.585 -0.561 -0.471 -0.148 RESID 189 (R): 0.261 0.415 0.483 -0.384 1.754 0.477 RESID 190 (V): 2.164 -0.339 1.780 1.581 0.885 0.115 RESID 191 (T): -2.216 0.093 -0.681 -1.629 -0.622 0.482 RESID 192 (K): -0.597 0.128 -2.514 0.035 1.128 0.109 RESID 193 (V): -6.010 -0.281 0.473 1.353 -0.054 -0.317 RESID 194 (V): -0.281 -0.044 -1.003 0.527 -0.156 -0.265 RESID 195 (P): ----- -0.087 -0.582 -0.110 -0.452 ----- RESID 196 (S): -2.330 -0.837 0.396 1.163 0.497 -0.107 RESID 197 (G): 1.285 ----- -0.188 0.347 ----- -0.394 RESID 198 (G): 1.397 ----- -0.892 1.398 ----- 0.741 RESID 199 (L): 0.300 0.010 0.516 1.151 -0.719 -0.240 RESID 200 (L): 3.791 0.224 0.596 1.015 -0.037 -0.284 RESID 201 (Y): 1.547 -0.143 0.892 1.181 0.636 0.504 RESID 202 (V): 4.609 0.242 -2.344 -0.744 2.985 0.323 RESID 203 (R): -2.746 0.383 1.041 -0.568 1.694 -0.257 RESID 204 (L): -1.306 -0.606 -1.072 0.835 -2.857 0.054 RESID 205 (V): 2.969 0.182 0.687 -0.801 -0.013 0.800 RESID 206 (T): -5.466 -0.160 0.049 -0.194 0.219 0.161 RESID 207 (E): -0.710 0.133 ----- -0.820 0.688 -0.314 RESID 210 (G): ----- ----- -0.280 0.064 ----- ----- RESID 211 (A): 1.467 -0.081 ----- 1.140 -1.432 0.032 RESID 219 (P): ----- 0.036 0.491 -0.082 -0.096 ----- RESID 220 (V): 2.747 -0.216 0.761 -0.205 -0.107 -0.228 RESID 221 (E): 3.673 -0.163 -0.272 1.525 -1.865 0.669 RESID 222 (P): ----- 0.116 0.258 0.704 0.390 ----- RESID 223 (G): -5.089 ----- -0.466 0.086 ----- 0.111 RESID 224 (G): -1.361 ----- -1.079 -1.240 ----- 0.314 RESID 225 (L): 0.576 0.055 1.116 0.255 -0.373 0.181 DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 102 Average Difference: 0.472 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 120 Average Difference: -0.021 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 110 Average Difference: 0.127 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 112 Average Difference: -0.140 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 102 Average Difference: -0.274 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 102 Average Difference: -0.094 +/- 0.419 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 121.825 -0.136 RESID 101 (W): HA 4.939 4.939 5.073 -0.134 RESID 101 (W): C 175.716 175.716 176.704 -0.988 RESID 101 (W): CA 56.771 56.771 54.775 1.996 RESID 101 (W): CB 29.973 29.973 29.672 0.301 RESID 101 (W): H 8.581 8.581 8.437 0.144 RESID 104 (P): HA 4.226 4.226 4.168 0.058 RESID 104 (P): C 177.413 177.413 176.952 0.461 RESID 104 (P): CA 62.522 62.522 62.389 0.133 RESID 104 (P): CB 32.719 32.719 32.441 0.278 RESID 105 (E): N 119.946 119.946 120.059 -0.113 RESID 105 (E): HA 4.149 4.149 4.165 -0.016 RESID 105 (E): C 177.649 177.649 176.615 1.034 RESID 105 (E): CA 58.786 58.786 57.430 1.356 RESID 105 (E): CB 29.973 29.973 29.571 0.402 RESID 105 (E): H 8.673 8.673 8.631 0.042 RESID 106 (E): N 116.207 116.207 117.536 -1.329 RESID 106 (E): HA 4.052 4.052 4.361 -0.309 RESID 106 (E): C 174.918 174.918 175.533 -0.615 RESID 106 (E): CA 59.459 59.459 56.915 2.544 RESID 106 (E): CB 32.021 32.021 30.047 1.974 RESID 106 (E): H 9.385 9.385 8.501 0.884 RESID 107 (L): N 117.569 117.569 119.038 -1.469 RESID 107 (L): HA 5.163 5.163 5.221 -0.058 RESID 107 (L): C 174.044 174.044 175.682 -1.638 RESID 107 (L): CA 52.618 52.618 53.291 -0.673 RESID 107 (L): CB 46.059 46.059 45.904 0.154 RESID 107 (L): H 7.713 7.713 7.566 0.147 RESID 108 (E): N 115.925 115.925 119.281 -3.356 RESID 108 (E): HA 4.045 4.045 4.921 -0.876 RESID 108 (E): C 173.046 173.046 174.298 -1.252 RESID 108 (E): CA 53.654 53.654 54.716 -1.062 RESID 108 (E): CB 32.770 32.770 33.941 -1.171 RESID 108 (E): H 8.756 8.756 9.172 -0.416 RESID 109 (L): N 123.332 123.332 126.506 -3.174 RESID 109 (L): HA 4.394 4.394 4.344 0.050 RESID 109 (L): C 175.840 175.840 175.106 0.734 RESID 109 (L): CA 52.430 52.430 53.337 -0.907 RESID 109 (L): CB 41.969 41.969 40.578 1.391 RESID 109 (L): H 7.578 7.578 8.469 -0.891 RESID 110 (A): N 128.901 128.901 130.370 -1.469 RESID 110 (A): HA 4.503 4.503 4.593 -0.090 RESID 110 (A): C 175.118 175.118 175.400 -0.282 RESID 110 (A): CA 50.489 50.489 50.534 -0.045 RESID 110 (A): CB 21.980 21.980 21.285 0.695 RESID 110 (A): H 8.682 8.682 9.058 -0.376 RESID 111 (L): N 121.899 121.899 125.257 -3.358 RESID 111 (L): HA 4.912 4.912 4.967 -0.055 RESID 111 (L): C 176.659 176.659 176.694 -0.035 RESID 111 (L): CA 53.987 53.987 53.807 0.180 RESID 111 (L): CB 44.021 44.021 42.242 1.779 RESID 111 (L): H 8.152 8.152 8.762 -0.610 RESID 112 (Q): N 124.125 124.125 125.645 -1.520 RESID 112 (Q): HA 4.516 4.516 4.508 0.008 RESID 112 (Q): C 175.433 175.433 175.461 -0.028 RESID 112 (Q): CA 55.219 55.219 55.136 0.083 RESID 112 (Q): CB 31.022 31.022 31.399 -0.377 RESID 112 (Q): H 8.824 8.824 8.277 0.547 RESID 113 (D): N 128.737 128.737 127.438 1.299 RESID 113 (D): HA 4.300 4.300 4.338 -0.038 RESID 113 (D): C 176.072 176.072 176.054 0.018 RESID 113 (D): CA 55.627 55.627 54.596 1.031 RESID 113 (D): CB 39.773 39.773 40.629 -0.856 RESID 113 (D): H 9.515 9.515 9.036 0.479 RESID 114 (G): N 103.271 103.271 103.871 -0.600 RESID 114 (G): C 173.692 173.692 173.939 -0.247 RESID 114 (G): CA 45.514 45.514 45.011 0.502 RESID 114 (G): H 8.530 8.530 8.112 0.418 RESID 115 (Q): N 119.635 119.635 120.926 -1.291 RESID 115 (Q): HA 4.649 4.649 4.370 0.279 RESID 115 (Q): C 175.094 175.094 175.680 -0.586 RESID 115 (Q): CA 53.785 53.785 54.356 -0.571 RESID 115 (Q): CB 31.045 31.045 29.433 1.612 RESID 115 (Q): H 7.842 7.842 7.762 0.080 RESID 116 (R): N 124.694 124.694 125.402 -0.708 RESID 116 (R): HA 4.718 4.718 4.226 0.492 RESID 116 (R): C 175.702 175.702 175.637 0.065 RESID 116 (R): CA 56.621 56.621 56.129 0.492 RESID 116 (R): CB 30.348 30.348 29.194 1.154 RESID 116 (R): H 8.727 8.727 8.712 0.015 RESID 117 (C): N 121.704 121.704 126.710 -5.006 RESID 117 (C): HA 4.950 4.950 4.581 0.369 RESID 117 (C): C 171.624 171.624 173.102 -1.478 RESID 117 (C): CA 56.249 56.249 58.033 -1.784 RESID 117 (C): CB 30.804 30.804 29.700 1.104 RESID 117 (C): H 8.893 8.893 8.966 -0.073 RESID 118 (V): N 120.210 120.210 127.112 -6.902 RESID 118 (V): HA 4.562 4.562 4.599 -0.037 RESID 118 (V): C 174.374 174.374 175.080 -0.706 RESID 118 (V): CA 61.711 61.711 62.314 -0.603 RESID 118 (V): CB 33.294 33.294 31.587 1.707 RESID 118 (V): H 8.236 8.236 8.936 -0.700 RESID 119 (R): N 127.170 127.170 125.826 1.344 RESID 119 (R): HA 5.185 5.185 5.337 -0.152 RESID 119 (R): C 174.449 174.449 174.621 -0.172 RESID 119 (R): CA 53.298 53.298 52.538 0.760 RESID 119 (R): CB 35.028 35.028 33.982 1.046 RESID 119 (R): H 9.065 9.065 8.945 0.120 RESID 120 (A): N 125.495 125.495 122.596 2.899 RESID 120 (A): HA 4.552 4.552 4.726 -0.174 RESID 120 (A): C 178.901 178.901 176.733 2.168 RESID 120 (A): CA 52.523 52.523 51.556 0.967 RESID 120 (A): CB 18.751 18.751 20.471 -1.720 RESID 120 (A): H 8.799 8.799 8.989 -0.190 RESID 121 (R): N 125.858 125.858 127.160 -1.302 RESID 121 (R): HA 4.170 4.170 4.359 -0.189 RESID 121 (R): C 175.255 175.255 176.255 -1.000 RESID 121 (R): CA 57.952 57.952 57.205 0.747 RESID 121 (R): CB 31.133 31.133 31.335 -0.202 RESID 121 (R): H 9.321 9.321 8.564 0.757 RESID 122 (L): N 118.332 118.332 117.780 0.552 RESID 122 (L): HA 4.582 4.582 4.686 -0.104 RESID 122 (L): C 174.106 174.106 176.332 -2.226 RESID 122 (L): CA 53.163 53.163 53.505 -0.342 RESID 122 (L): CB 43.568 43.568 44.013 -0.445 RESID 122 (L): H 7.687 7.687 7.821 -0.134 RESID 123 (S): N 112.317 112.317 116.872 -4.555 RESID 123 (S): HA 4.765 4.765 4.702 0.063 RESID 123 (S): C 174.796 174.796 174.599 0.197 RESID 123 (S): CA 58.708 58.708 58.010 0.699 RESID 123 (S): CB 63.021 63.021 63.095 -0.074 RESID 123 (S): H 8.177 8.177 8.478 -0.301 RESID 124 (L): N 125.721 125.721 130.291 -4.570 RESID 124 (L): HA 4.740 4.740 4.456 0.284 RESID 124 (L): C 176.310 176.310 176.376 -0.066 RESID 124 (L): CA 53.137 53.137 54.306 -1.169 RESID 124 (L): CB 43.051 43.051 40.685 2.366 RESID 124 (L): H 9.345 9.345 8.218 1.127 RESID 125 (T): N 113.632 113.632 117.171 -3.539 RESID 125 (T): HA 4.234 4.234 4.587 -0.353 RESID 125 (T): C 173.231 173.231 173.982 -0.751 RESID 125 (T): CA 60.434 60.434 59.681 0.753 RESID 125 (T): CB 70.534 70.534 70.472 0.062 RESID 125 (T): H 7.415 7.415 7.815 -0.400 RESID 126 (E): N 121.126 121.126 123.318 -2.192 RESID 126 (E): HA 3.449 3.449 3.955 -0.506 RESID 126 (E): C 177.541 177.541 177.017 0.524 RESID 126 (E): CA 58.258 58.258 58.106 0.152 RESID 126 (E): CB 29.257 29.257 29.525 -0.268 RESID 126 (E): H 8.252 8.252 8.728 -0.476 RESID 127 (G): N 114.185 114.185 111.583 2.602 RESID 127 (G): C 174.618 174.618 173.804 0.814 RESID 127 (G): CA 44.839 44.839 44.641 0.198 RESID 127 (G): H 8.747 8.747 8.890 -0.143 RESID 128 (L): N 125.575 125.575 124.331 1.244 RESID 128 (L): HA 4.002 4.002 4.498 -0.496 RESID 128 (L): C 175.097 175.097 174.938 0.159 RESID 128 (L): CA 56.743 56.743 54.999 1.744 RESID 128 (L): CB 41.777 41.777 42.564 -0.787 RESID 128 (L): H 7.386 7.386 7.553 -0.167 RESID 129 (S): N 117.876 117.876 118.705 -0.829 RESID 129 (S): HA 5.632 5.632 5.118 0.514 RESID 129 (S): C 172.463 172.463 173.203 -0.740 RESID 129 (S): CA 56.679 56.679 57.223 -0.544 RESID 129 (S): CB 67.201 67.201 65.950 1.251 RESID 129 (S): H 7.844 7.844 8.054 -0.210 RESID 130 (W): N 121.053 121.053 123.130 -2.077 RESID 130 (W): HA 5.277 5.277 4.909 0.368 RESID 130 (W): C 173.949 173.949 177.202 -3.253 RESID 130 (W): CA 58.001 58.001 56.613 1.388 RESID 130 (W): CB 32.937 32.937 30.826 2.111 RESID 130 (W): H 9.715 9.715 8.789 0.926 RESID 131 (G): N 109.234 109.234 108.415 0.819 RESID 131 (G): C 169.780 169.780 172.388 -2.608 RESID 131 (G): CA 43.517 43.517 43.524 -0.007 RESID 131 (G): H 8.040 8.040 8.319 -0.279 RESID 132 (P): HA 2.708 2.708 3.478 -0.770 RESID 132 (P): C 175.245 175.245 174.982 0.263 RESID 132 (P): CA 60.742 60.742 61.995 -1.253 RESID 132 (P): CB 35.037 35.037 30.917 4.120 RESID 133 (F): N 118.611 118.611 123.586 -4.975 RESID 133 (F): HA 4.556 4.556 4.410 0.146 RESID 133 (F): C 174.561 174.561 175.266 -0.705 RESID 133 (F): CA 55.647 55.647 57.114 -1.467 RESID 133 (F): CB 41.031 41.031 40.748 0.283 RESID 133 (F): H 8.854 8.854 8.472 0.382 RESID 134 (Y): N 122.925 122.925 121.771 1.154 RESID 134 (Y): HA 4.753 4.753 4.612 0.141 RESID 134 (Y): C 175.261 175.261 175.762 -0.501 RESID 134 (Y): CA 58.290 58.290 57.625 0.665 RESID 134 (Y): CB 38.154 38.154 38.110 0.044 RESID 134 (Y): H 8.735 8.735 8.733 0.002 RESID 135 (G): N 111.845 111.845 110.976 0.869 RESID 135 (G): C 171.876 171.876 172.177 -0.301 RESID 135 (G): CA 44.964 44.964 45.451 -0.487 RESID 135 (G): H 7.892 7.892 7.742 0.150 RESID 136 (S): N 111.553 111.553 113.390 -1.837 RESID 136 (S): HA 4.603 4.603 4.953 -0.350 RESID 136 (S): C 171.887 171.887 172.541 -0.654 RESID 136 (S): CA 57.276 57.276 57.287 -0.011 RESID 136 (S): CB 65.882 65.882 67.007 -1.125 RESID 136 (S): H 8.719 8.719 8.526 0.193 RESID 137 (I): N 122.010 122.010 122.178 -0.168 RESID 137 (I): HA 4.559 4.559 4.481 0.078 RESID 137 (I): C 175.751 175.751 174.370 1.381 RESID 137 (I): CA 60.788 60.788 60.454 0.334 RESID 137 (I): CB 39.372 39.372 40.079 -0.707 RESID 137 (I): H 8.609 8.609 8.481 0.128 RESID 138 (Q): N 127.192 127.192 125.882 1.310 RESID 138 (Q): HA 4.686 4.686 4.840 -0.154 RESID 138 (Q): C 175.218 175.218 175.269 -0.051 RESID 138 (Q): CA 54.394 54.394 53.326 1.068 RESID 138 (Q): CB 31.463 31.463 31.581 -0.118 RESID 138 (Q): H 8.897 8.897 9.108 -0.211 RESID 139 (T): N 118.272 118.272 114.973 3.299 RESID 139 (T): HA 4.822 4.822 4.381 0.441 RESID 139 (T): C 174.453 174.453 174.724 -0.271 RESID 139 (T): CA 61.273 61.273 61.512 -0.239 RESID 139 (T): CB 69.879 69.879 67.551 2.328 RESID 139 (T): H 8.614 8.614 8.532 0.082 RESID 140 (R): N 125.609 125.609 123.973 1.636 RESID 140 (R): HA 4.368 4.368 3.844 0.524 RESID 140 (R): C 175.791 175.791 174.857 0.934 RESID 140 (R): CA 56.130 56.130 56.992 -0.862 RESID 140 (R): CB 31.394 31.394 28.375 3.019 RESID 140 (R): H 8.427 8.427 8.449 -0.022 RESID 141 (A): N 126.259 126.259 123.313 2.946 RESID 141 (A): HA 4.321 4.321 4.530 -0.209 RESID 141 (A): C 177.438 177.438 175.636 1.802 RESID 141 (A): CA 52.549 52.549 52.226 0.323 RESID 141 (A): CB 19.065 19.065 20.203 -1.138 RESID 141 (A): H 8.514 8.514 9.005 -0.491 RESID 142 (L): N 121.708 121.708 117.468 4.240 RESID 142 (L): HA 4.366 4.366 4.481 -0.115 RESID 142 (L): C 177.090 177.090 175.552 1.538 RESID 142 (L): CA 54.990 54.990 55.922 -0.932 RESID 142 (L): CB 42.582 42.582 43.337 -0.755 RESID 142 (L): H 8.197 8.197 7.922 0.275 RESID 143 (S): N 118.236 118.236 116.837 1.399 RESID 143 (S): HA 4.845 4.845 4.767 0.078 RESID 143 (S): C 173.493 173.493 173.201 0.292 RESID 143 (S): CA 55.931 55.931 57.082 -1.151 RESID 143 (S): CB 64.046 64.046 63.670 0.376 RESID 143 (S): H 8.418 8.418 8.380 0.038 RESID 144 (P): HA 4.425 4.425 4.626 -0.201 RESID 144 (P): C 177.228 177.228 177.245 -0.017 RESID 144 (P): CA 64.026 64.026 64.356 -0.329 RESID 144 (P): CB 32.005 32.005 32.289 -0.284 RESID 145 (E): N 118.249 118.249 118.339 -0.090 RESID 145 (E): HA 4.264 4.264 4.197 0.067 RESID 145 (E): C 176.258 176.258 176.760 -0.502 RESID 145 (E): CA 57.105 57.105 55.826 1.279 RESID 145 (E): CB 29.558 29.558 28.956 0.602 RESID 145 (E): H 8.479 8.479 8.426 0.053 RESID 146 (R): N 119.556 119.556 119.184 0.372 RESID 146 (R): HA 4.357 4.357 4.043 0.314 RESID 146 (R): C 175.537 175.537 174.897 0.640 RESID 146 (R): CA 55.963 55.963 57.015 -1.052 RESID 146 (R): CB 29.289 29.289 28.686 0.603 RESID 146 (R): H 7.814 7.814 8.207 -0.393 RESID 149 (P): HA 4.467 4.467 4.221 0.246 RESID 149 (P): C 177.074 177.074 176.687 0.387 RESID 149 (P): CA 63.412 63.412 64.386 -0.974 RESID 149 (P): CB 32.238 32.238 32.007 0.231 RESID 150 (G): N 108.783 108.783 105.758 3.025 RESID 150 (G): C 171.221 171.221 172.198 -0.977 RESID 150 (G): CA 44.560 44.560 44.781 -0.221 RESID 150 (G): H 8.139 8.139 8.004 0.135 RESID 151 (P): HA 4.481 4.481 4.590 -0.109 RESID 151 (P): C 176.909 176.909 175.549 1.360 RESID 151 (P): CA 62.663 62.663 62.347 0.316 RESID 151 (P): CB 32.428 32.428 30.686 1.742 RESID 152 (A): N 124.176 124.176 125.403 -1.227 RESID 152 (A): HA 4.250 4.250 4.562 -0.312 RESID 152 (A): C 177.242 177.242 176.608 0.634 RESID 152 (A): CA 53.534 53.534 52.298 1.236 RESID 152 (A): CB 19.332 19.332 20.552 -1.220 RESID 152 (A): H 8.638 8.638 8.374 0.264 RESID 153 (V): N 116.171 116.171 116.467 -0.296 RESID 153 (V): HA 4.906 4.906 4.654 0.252 RESID 153 (V): C 175.243 175.243 173.916 1.327 RESID 153 (V): CA 60.323 60.323 60.938 -0.615 RESID 153 (V): CB 34.073 34.073 34.557 -0.484 RESID 153 (V): H 7.655 7.655 7.652 0.003 RESID 154 (T): N 117.976 117.976 123.135 -5.159 RESID 154 (T): HA 4.547 4.547 4.683 -0.136 RESID 154 (T): C 172.201 172.201 172.517 -0.316 RESID 154 (T): CA 60.572 60.572 61.662 -1.090 RESID 154 (T): CB 71.880 71.880 71.846 0.034 RESID 154 (T): H 8.834 8.834 9.040 -0.206 RESID 155 (L): N 125.573 125.573 121.665 3.908 RESID 155 (L): HA 4.435 4.435 4.691 -0.256 RESID 155 (L): C 174.919 174.919 175.752 -0.833 RESID 155 (L): CA 54.200 54.200 54.018 0.182 RESID 155 (L): CB 43.344 43.344 42.831 0.513 RESID 155 (L): H 8.725 8.725 8.345 0.380 RESID 156 (M): N 129.631 129.631 124.554 5.077 RESID 156 (M): HA 4.831 4.831 4.857 -0.026 RESID 156 (M): C 174.332 174.332 173.991 0.341 RESID 156 (M): CA 54.277 54.277 53.989 0.288 RESID 156 (M): CB 30.842 30.842 32.993 -2.151 RESID 156 (M): H 9.046 9.046 9.152 -0.106 RESID 157 (V): N 114.943 114.943 118.554 -3.611 RESID 157 (V): HA 4.781 4.781 4.511 0.270 RESID 157 (V): C 175.150 175.150 174.183 0.967 RESID 157 (V): CA 58.419 58.419 58.850 -0.431 RESID 157 (V): CB 36.266 36.266 34.575 1.691 RESID 157 (V): H 7.392 7.392 7.849 -0.457 RESID 158 (D): N 121.797 121.797 120.900 0.897 RESID 158 (D): HA 4.490 4.490 4.629 -0.139 RESID 158 (D): C 177.393 177.393 176.972 0.421 RESID 158 (D): CA 55.171 55.171 54.234 0.937 RESID 158 (D): CB 42.484 42.484 42.399 0.085 RESID 158 (D): H 8.917 8.917 8.688 0.229 RESID 159 (E): N 122.457 122.457 123.080 -0.623 RESID 159 (E): HA 3.867 3.867 4.058 -0.191 RESID 159 (E): C 177.007 177.007 177.140 -0.133 RESID 159 (E): CA 59.472 59.472 58.505 0.967 RESID 159 (E): CB 29.512 29.512 29.684 -0.172 RESID 159 (E): H 8.778 8.778 8.843 -0.065 RESID 160 (S): N 111.958 111.958 113.242 -1.284 RESID 160 (S): HA 4.369 4.369 4.415 -0.046 RESID 160 (S): C 174.257 174.257 174.465 -0.208 RESID 160 (S): CA 58.486 58.486 59.152 -0.666 RESID 160 (S): CB 63.796 63.796 63.748 0.048 RESID 160 (S): H 8.346 8.346 8.851 -0.505 RESID 161 (C): N 124.230 124.230 122.665 1.565 RESID 161 (C): HA 4.325 4.325 4.518 -0.193 RESID 161 (C): C 177.266 177.266 176.032 1.234 RESID 161 (C): CA 59.255 59.255 59.448 -0.193 RESID 161 (C): CB 27.776 27.776 29.085 -1.309 RESID 161 (C): H 7.860 7.860 7.657 0.203 RESID 162 (W): N 132.216 132.216 128.807 3.409 RESID 162 (W): HA 4.261 4.261 4.597 -0.336 RESID 162 (W): C 176.655 176.655 176.231 0.424 RESID 162 (W): CA 59.570 59.570 57.886 1.684 RESID 162 (W): CB 27.763 27.763 27.624 0.139 RESID 162 (W): H 8.297 8.297 9.144 -0.847 RESID 163 (L): N 118.647 118.647 120.256 -1.609 RESID 163 (L): HA 3.156 3.156 3.184 -0.028 RESID 163 (L): C 179.052 179.052 178.684 0.368 RESID 163 (L): CA 56.800 56.800 56.719 0.081 RESID 163 (L): CB 41.697 41.697 40.309 1.388 RESID 163 (L): H 6.557 6.557 6.678 -0.121 RESID 164 (R): N 114.192 114.192 115.319 -1.127 RESID 164 (R): HA 3.842 3.842 4.173 -0.331 RESID 164 (R): C 176.507 176.507 176.965 -0.458 RESID 164 (R): CA 58.043 58.043 57.413 0.631 RESID 164 (R): CB 30.289 30.289 29.992 0.297 RESID 164 (R): H 7.380 7.380 7.242 0.138 RESID 165 (M): N 115.197 115.197 117.682 -2.485 RESID 165 (M): HA 4.394 4.394 4.390 0.004 RESID 165 (M): C 176.330 176.330 176.030 0.300 RESID 165 (M): CA 55.206 55.206 56.538 -1.332 RESID 165 (M): CB 33.038 33.038 33.550 -0.512 RESID 165 (M): H 7.893 7.893 7.613 0.280 RESID 166 (L): N 118.629 118.629 120.977 -2.348 RESID 166 (L): HA 4.432 4.432 4.555 -0.123 RESID 166 (L): C 174.419 174.419 174.663 -0.244 RESID 166 (L): CA 52.573 52.573 52.251 0.322 RESID 166 (L): CB 42.127 42.127 41.391 0.737 RESID 166 (L): H 6.970 6.970 7.148 -0.178 RESID 167 (P): HA 4.540 4.540 4.421 0.119 RESID 167 (P): C 175.900 175.900 176.072 -0.172 RESID 167 (P): CA 63.100 63.100 63.073 0.027 RESID 167 (P): CB 31.647 31.647 32.055 -0.408 RESID 168 (Q): N 122.538 122.538 123.399 -0.861 RESID 168 (Q): HA 5.512 5.512 4.877 0.635 RESID 168 (Q): C 177.666 177.666 175.736 1.930 RESID 168 (Q): CA 54.104 54.104 55.619 -1.515 RESID 168 (Q): CB 29.767 29.767 29.569 0.199 RESID 168 (Q): H 8.520 8.520 8.516 0.004 RESID 169 (V): N 116.078 116.078 120.467 -4.389 RESID 169 (V): HA 4.859 4.859 4.533 0.326 RESID 169 (V): C 176.343 176.343 174.665 1.678 RESID 169 (V): CA 58.940 58.940 59.547 -0.607 RESID 169 (V): CB 34.611 34.611 34.220 0.391 RESID 169 (V): H 9.070 9.070 9.077 -0.007 RESID 170 (L): N 118.127 118.127 122.931 -4.804 RESID 170 (L): HA 4.592 4.592 4.725 -0.133 RESID 170 (L): C 178.106 178.106 177.172 0.934 RESID 170 (L): CA 55.888 55.888 54.378 1.510 RESID 170 (L): CB 43.934 43.934 41.128 2.806 RESID 170 (L): H 8.616 8.616 8.673 -0.057 RESID 171 (T): N 106.822 106.822 112.936 -6.114 RESID 171 (T): HA 4.795 4.795 4.477 0.318 RESID 171 (T): C 174.293 174.293 175.507 -1.214 RESID 171 (T): CA 58.935 58.935 61.064 -2.129 RESID 171 (T): CB 71.215 71.215 70.554 0.661 RESID 171 (T): H 7.224 7.224 7.659 -0.435 RESID 172 (E): N 121.961 121.961 120.736 1.225 RESID 172 (E): HA 3.836 3.836 4.304 -0.468 RESID 172 (E): C 178.898 178.898 178.661 0.237 RESID 172 (E): CA 59.547 59.547 59.052 0.495 RESID 172 (E): CB 29.759 29.759 29.032 0.727 RESID 172 (E): H 9.059 9.059 8.879 0.180 RESID 173 (E): N 117.271 117.271 120.428 -3.157 RESID 173 (E): HA 3.977 3.977 4.150 -0.173 RESID 173 (E): C 177.243 177.243 178.531 -1.288 RESID 173 (E): CA 59.538 59.538 58.647 0.891 RESID 173 (E): CB 29.077 29.077 28.846 0.231 RESID 173 (E): H 8.683 8.683 8.652 0.031 RESID 174 (A): N 118.548 118.548 121.545 -2.997 RESID 174 (A): HA 4.151 4.151 4.051 0.100 RESID 174 (A): C 177.191 177.191 176.896 0.295 RESID 174 (A): CA 52.406 52.406 53.454 -1.048 RESID 174 (A): CB 19.554 19.554 18.662 0.892 RESID 174 (A): H 7.246 7.246 8.312 -1.066 RESID 175 (A): N 121.587 121.587 119.687 1.900 RESID 175 (A): HA 4.277 4.277 4.473 -0.196 RESID 175 (A): C 176.928 176.928 176.902 0.026 RESID 175 (A): CA 51.969 51.969 51.490 0.479 RESID 175 (A): CB 21.709 21.709 19.617 2.092 RESID 175 (A): H 7.251 7.251 7.324 -0.073 RESID 176 (N): N 115.090 115.090 120.215 -5.125 RESID 176 (N): HA 4.831 4.831 5.043 -0.212 RESID 176 (N): C 176.966 176.966 175.227 1.739 RESID 176 (N): CA 51.821 51.821 52.287 -0.466 RESID 176 (N): CB 38.915 38.915 40.335 -1.420 RESID 176 (N): H 8.906 8.906 8.553 0.353 RESID 177 (S): N 108.922 108.922 115.750 -6.828 RESID 177 (S): HA 5.768 5.768 5.460 0.308 RESID 177 (S): C 174.000 174.000 172.584 1.416 RESID 177 (S): CA 57.727 57.727 57.993 -0.266 RESID 177 (S): CB 66.424 66.424 66.571 -0.147 RESID 177 (S): H 8.233 8.233 7.710 0.523 RESID 178 (E): N 119.202 119.202 121.668 -2.466 RESID 178 (E): HA 5.781 5.781 5.296 0.485 RESID 178 (E): C 174.864 174.864 174.599 0.265 RESID 178 (E): CA 54.313 54.313 54.768 -0.455 RESID 178 (E): CB 33.502 33.502 34.004 -0.502 RESID 178 (E): H 9.621 9.621 9.212 0.409 RESID 179 (I): N 122.055 122.055 120.513 1.542 RESID 179 (I): HA 5.569 5.569 5.560 0.009 RESID 179 (I): C 173.122 173.122 175.165 -2.043 RESID 179 (I): CA 59.640 59.640 58.600 1.040 RESID 179 (I): CB 40.847 40.847 38.691 2.156 RESID 179 (I): H 8.330 8.330 9.105 -0.775 RESID 180 (Y): N 122.320 122.320 124.205 -1.885 RESID 180 (Y): HA 5.146 5.146 4.984 0.162 RESID 180 (Y): C 171.960 171.960 172.997 -1.037 RESID 180 (Y): CA 54.643 54.643 56.010 -1.367 RESID 180 (Y): CB 41.379 41.379 41.200 0.179 RESID 180 (Y): H 8.485 8.485 9.188 -0.703 RESID 181 (R): N 121.212 121.212 121.706 -0.494 RESID 181 (R): HA 5.237 5.237 5.404 -0.167 RESID 181 (R): C 176.254 176.254 175.721 0.533 RESID 181 (R): CA 54.638 54.638 54.132 0.506 RESID 181 (R): CB 32.537 32.537 32.129 0.408 RESID 181 (R): H 8.982 8.982 8.832 0.150 RESID 182 (K): N 127.593 127.593 125.449 2.144 RESID 182 (K): HA 4.527 4.527 4.501 0.026 RESID 182 (K): C 175.574 175.574 174.990 0.584 RESID 182 (K): CA 56.775 56.775 56.410 0.365 RESID 182 (K): CB 35.250 35.250 34.215 1.035 RESID 182 (K): H 9.295 9.295 8.901 0.394 RESID 183 (D): N 127.652 127.652 126.101 1.551 RESID 183 (D): HA 4.284 4.284 4.435 -0.151 RESID 183 (D): C 175.070 175.070 175.381 -0.311 RESID 183 (D): CA 56.480 56.480 55.703 0.777 RESID 183 (D): CB 39.068 39.068 40.427 -1.359 RESID 183 (D): H 9.479 9.479 9.185 0.294 RESID 184 (D): N 115.373 115.373 111.388 3.985 RESID 184 (D): HA 4.449 4.449 4.314 0.135 RESID 184 (D): C 174.163 174.163 174.270 -0.107 RESID 184 (D): CA 55.076 55.076 54.787 0.289 RESID 184 (D): CB 40.167 40.167 39.875 0.292 RESID 184 (D): H 8.835 8.835 8.517 0.318 RESID 185 (A): N 121.204 121.204 118.178 3.026 RESID 185 (A): HA 4.736 4.736 4.552 0.184 RESID 185 (A): C 174.769 174.769 175.833 -1.064 RESID 185 (A): CA 50.953 50.953 50.925 0.028 RESID 185 (A): CB 23.287 23.287 21.661 1.626 RESID 185 (A): H 7.907 7.907 7.433 0.474 RESID 186 (L): N 116.380 116.380 120.812 -4.432 RESID 186 (L): HA 5.202 5.202 5.049 0.153 RESID 186 (L): C 175.730 175.730 176.271 -0.541 RESID 186 (L): CA 53.001 53.001 53.836 -0.835 RESID 186 (L): CB 44.217 44.217 42.940 1.277 RESID 186 (L): H 8.700 8.700 7.785 0.915 RESID 187 (W): N 119.386 119.386 123.316 -3.930 RESID 187 (W): HA 4.899 4.899 5.105 -0.206 RESID 187 (W): C 173.711 173.711 175.150 -1.439 RESID 187 (W): CA 55.619 55.619 56.321 -0.702 RESID 187 (W): CB 32.305 32.305 32.312 -0.007 RESID 187 (W): H 8.502 8.502 9.165 -0.662 RESID 188 (C): N 120.281 120.281 124.297 -4.016 RESID 188 (C): HA 5.980 5.980 5.796 0.183 RESID 188 (C): C 173.044 173.044 174.179 -1.135 RESID 188 (C): CA 55.965 55.965 56.758 -0.793 RESID 188 (C): CB 30.255 30.255 30.021 0.234 RESID 188 (C): H 9.296 9.296 9.449 -0.153 RESID 189 (R): N 127.412 127.412 128.108 -0.696 RESID 189 (R): HA 5.763 5.763 5.134 0.629 RESID 189 (R): C 174.909 174.909 174.593 0.316 RESID 189 (R): CA 53.595 53.595 53.707 -0.112 RESID 189 (R): CB 35.422 35.422 33.677 1.745 RESID 189 (R): H 9.656 9.656 9.305 0.351 RESID 190 (V): N 126.214 126.214 123.985 2.229 RESID 190 (V): HA 4.385 4.385 4.661 -0.276 RESID 190 (V): C 178.228 178.228 176.563 1.665 RESID 190 (V): CA 63.620 63.620 61.781 1.839 RESID 190 (V): CB 32.536 32.536 32.544 -0.008 RESID 190 (V): H 9.007 9.007 8.308 0.699 RESID 191 (T): N 120.028 120.028 119.512 0.516 RESID 191 (T): HA 4.405 4.405 4.453 -0.048 RESID 191 (T): C 174.280 174.280 174.951 -0.671 RESID 191 (T): CA 62.039 62.039 62.651 -0.612 RESID 191 (T): CB 68.849 68.849 69.794 -0.946 RESID 191 (T): H 8.978 8.978 8.854 0.124 RESID 192 (K): N 121.245 121.245 121.653 -0.408 RESID 192 (K): HA 4.611 4.611 4.597 0.014 RESID 192 (K): C 172.664 172.664 175.001 -2.337 RESID 192 (K): CA 54.687 54.687 54.990 -0.303 RESID 192 (K): CB 36.283 36.283 35.937 0.346 RESID 192 (K): H 7.601 7.601 7.675 -0.074 RESID 193 (V): N 116.146 116.146 122.571 -6.425 RESID 193 (V): HA 4.072 4.072 4.509 -0.437 RESID 193 (V): C 177.044 177.044 176.537 0.507 RESID 193 (V): CA 63.908 63.908 62.473 1.435 RESID 193 (V): CB 31.718 31.718 32.096 -0.378 RESID 193 (V): H 8.041 8.041 8.444 -0.403 RESID 194 (V): N 129.003 129.003 128.805 0.198 RESID 194 (V): HA 4.651 4.651 4.676 -0.025 RESID 194 (V): C 173.263 173.263 174.360 -1.097 RESID 194 (V): CA 58.747 58.747 58.945 -0.198 RESID 194 (V): CB 34.609 34.609 34.072 0.537 RESID 194 (V): H 8.061 8.061 8.206 -0.145 RESID 195 (P): HA 4.498 4.498 4.808 -0.310 RESID 195 (P): C 175.914 175.914 176.507 -0.593 RESID 195 (P): CA 61.990 61.990 61.641 0.349 RESID 195 (P): CB 32.148 32.148 32.648 -0.500 RESID 196 (S): N 114.004 114.004 115.528 -1.524 RESID 196 (S): HA 3.441 3.441 4.266 -0.825 RESID 196 (S): C 176.302 176.302 176.108 0.194 RESID 196 (S): CA 60.396 60.396 60.971 -0.575 RESID 196 (S): CB 62.734 62.734 62.976 -0.242 RESID 196 (S): H 8.192 8.192 8.384 -0.192 RESID 197 (G): N 116.467 116.467 115.072 1.395 RESID 197 (G): C 174.257 174.257 174.230 0.027 RESID 197 (G): CA 45.198 45.198 45.143 0.055 RESID 197 (G): H 8.741 8.741 9.216 -0.475 RESID 198 (G): N 109.849 109.849 107.539 2.310 RESID 198 (G): C 172.252 172.252 172.852 -0.600 RESID 198 (G): CA 44.867 44.867 43.170 1.697 RESID 198 (G): H 8.863 8.863 8.005 0.858 RESID 199 (L): N 121.635 121.635 121.567 0.068 RESID 199 (L): HA 4.696 4.696 5.012 -0.316 RESID 199 (L): C 177.634 177.634 177.108 0.526 RESID 199 (L): CA 55.030 55.030 53.759 1.271 RESID 199 (L): CB 42.253 42.253 43.492 -1.239 RESID 199 (L): H 8.058 8.058 8.371 -0.313 RESID 200 (L): N 121.810 121.810 118.311 3.499 RESID 200 (L): HA 4.930 4.930 4.773 0.157 RESID 200 (L): C 175.286 175.286 174.905 0.381 RESID 200 (L): CA 54.772 54.772 53.596 1.176 RESID 200 (L): CB 44.270 44.270 44.132 0.138 RESID 200 (L): H 7.405 7.405 7.627 -0.222 RESID 201 (Y): N 119.080 119.080 118.417 0.663 RESID 201 (Y): HA 4.757 4.757 4.886 -0.129 RESID 201 (Y): C 175.450 175.450 174.531 0.919 RESID 201 (Y): CA 57.667 57.667 56.903 0.764 RESID 201 (Y): CB 42.420 42.420 41.363 1.057 RESID 201 (Y): H 9.097 9.097 9.371 -0.274 RESID 202 (V): N 126.404 126.404 122.640 3.764 RESID 202 (V): HA 5.288 5.288 4.782 0.506 RESID 202 (V): C 172.002 172.002 174.452 -2.450 RESID 202 (V): CA 58.901 58.901 60.037 -1.136 RESID 202 (V): CB 36.842 36.842 34.020 2.822 RESID 202 (V): H 9.190 9.190 9.046 0.144 RESID 203 (R): N 126.705 126.705 129.862 -3.157 RESID 203 (R): HA 5.182 5.182 5.571 -0.389 RESID 203 (R): C 175.399 175.399 174.848 0.551 RESID 203 (R): CA 53.671 53.671 53.804 -0.133 RESID 203 (R): CB 34.863 34.863 33.237 1.626 RESID 203 (R): H 8.172 8.172 8.873 -0.701 RESID 204 (L): N 124.736 124.736 126.518 -1.782 RESID 204 (L): HA 4.597 4.597 4.877 -0.280 RESID 204 (L): C 175.703 175.703 176.121 -0.418 RESID 204 (L): CA 54.272 54.272 53.596 0.675 RESID 204 (L): CB 40.785 40.785 43.461 -2.676 RESID 204 (L): H 8.779 8.779 8.273 0.506 RESID 205 (V): N 126.242 126.242 125.828 0.414 RESID 205 (V): HA 4.100 4.100 4.026 0.074 RESID 205 (V): C 175.724 175.724 174.897 0.827 RESID 205 (V): CA 63.105 63.105 63.279 -0.174 RESID 205 (V): CB 32.380 32.380 32.716 -0.336 RESID 205 (V): H 8.847 8.847 8.014 0.833 RESID 206 (T): N 117.425 117.425 121.252 -3.827 RESID 206 (T): HA 4.357 4.357 4.594 -0.237 RESID 206 (T): C 174.554 174.554 173.305 1.249 RESID 206 (T): CA 61.378 61.378 60.407 0.971 RESID 206 (T): CB 69.877 69.877 70.535 -0.658 RESID 206 (T): H 8.152 8.152 8.042 0.110 RESID 207 (E): N 123.543 123.543 126.753 -3.210 RESID 207 (E): HA 4.426 4.426 4.628 -0.202 RESID 207 (E): CA 54.564 54.564 53.783 0.781 RESID 207 (E): CB 29.469 29.469 29.173 0.296 RESID 207 (E): H 8.205 8.205 8.468 -0.263 RESID 210 (G): C 173.289 173.289 172.608 0.681 RESID 210 (G): CA 45.022 45.022 44.876 0.146 RESID 211 (A): N 125.193 125.193 125.375 -0.182 RESID 211 (A): HA 4.591 4.591 4.326 0.265 RESID 211 (A): CA 50.442 50.442 54.005 -3.563 RESID 211 (A): CB 18.119 18.119 17.924 0.195 RESID 211 (A): H 8.108 8.108 8.419 -0.311 RESID 219 (P): HA 4.438 4.438 4.650 -0.212 RESID 219 (P): C 176.795 176.795 175.885 0.910 RESID 219 (P): CA 62.941 62.941 62.692 0.249 RESID 219 (P): CB 31.968 31.968 32.185 -0.217 RESID 220 (V): N 120.453 120.453 118.235 2.218 RESID 220 (V): HA 4.106 4.106 3.783 0.323 RESID 220 (V): C 175.889 175.889 175.650 0.239 RESID 220 (V): CA 62.035 62.035 63.156 -1.121 RESID 220 (V): CB 32.842 32.842 32.133 0.709 RESID 220 (V): H 8.188 8.188 8.348 -0.160 RESID 221 (E): N 126.286 126.286 125.578 0.708 RESID 221 (E): HA 4.624 4.624 4.528 0.096 RESID 221 (E): C 174.647 174.647 174.813 -0.166 RESID 221 (E): CA 54.194 54.194 56.829 -2.635 RESID 221 (E): CB 29.494 29.494 29.954 -0.460 RESID 221 (E): H 8.473 8.473 8.537 -0.064 RESID 222 (P): HA 4.399 4.399 4.621 -0.222 RESID 222 (P): C 177.800 177.800 176.382 1.418 RESID 222 (P): CA 63.817 63.817 62.457 1.360 RESID 222 (P): CB 31.940 31.940 31.706 0.234 RESID 223 (G): N 109.659 109.659 112.994 -3.335 RESID 223 (G): C 174.876 174.876 173.763 1.113 RESID 223 (G): CA 45.329 45.329 44.733 0.596 RESID 223 (G): H 8.537 8.537 8.305 0.232 RESID 224 (G): N 108.910 108.910 111.366 -2.456 RESID 224 (G): C 173.972 173.972 173.981 -0.009 RESID 224 (G): CA 45.186 45.186 46.245 -1.060 RESID 224 (G): H 8.257 8.257 7.946 0.311 RESID 225 (L): N 121.779 121.779 122.153 -0.374 RESID 225 (L): HA 4.362 4.362 4.540 -0.178 RESID 225 (L): C 176.883 176.883 175.733 1.150 RESID 225 (L): CA 54.765 54.765 56.021 -1.256 RESID 225 (L): CB 42.492 42.492 43.908 -1.416 RESID 225 (L): H 8.109 8.109 8.287 -0.178 N HA C CA CB H RESID 104 (P): ----- 0.058 0.461 0.133 0.278 ----- RESID 105 (E): -0.113 -0.016 1.034 1.356 0.402 0.042 RESID 106 (E): -1.329 -0.309 -0.615 2.544 1.974 0.884 RESID 107 (L): -1.469 -0.058 -1.638 -0.673 0.154 0.147 RESID 108 (E): -3.356 -0.876 -1.252 -1.062 -1.171 -0.416 RESID 109 (L): -3.174 0.050 0.734 -0.907 1.391 -0.891 RESID 110 (A): -1.469 -0.090 -0.282 -0.045 0.695 -0.376 RESID 111 (L): -3.358 -0.055 -0.035 0.180 1.779 -0.610 RESID 112 (Q): -1.520 0.008 -0.028 0.083 -0.377 0.547 RESID 113 (D): 1.299 -0.038 0.018 1.031 -0.856 0.479 RESID 114 (G): -0.600 ----- -0.247 0.502 ----- 0.418 RESID 115 (Q): -1.291 0.279 -0.586 -0.571 1.612 0.080 RESID 116 (R): -0.708 0.492 0.065 0.492 1.154 0.015 RESID 117 (C): -5.006 0.369 -1.478 -1.784 1.104 -0.073 RESID 118 (V): -6.902 -0.037 -0.706 -0.603 1.707 -0.700 RESID 119 (R): 1.344 -0.152 -0.172 0.760 1.046 0.120 RESID 120 (A): 2.899 -0.174 2.168 0.967 -1.720 -0.190 RESID 121 (R): -1.302 -0.189 -1.000 0.747 -0.202 0.757 RESID 122 (L): 0.552 -0.104 -2.226 -0.342 -0.445 -0.134 RESID 123 (S): -4.555 0.063 0.197 0.699 -0.074 -0.301 RESID 124 (L): -4.570 0.284 -0.066 -1.169 2.366 1.127 RESID 125 (T): -3.539 -0.353 -0.751 0.753 0.062 -0.400 RESID 126 (E): -2.192 -0.506 0.524 0.152 -0.268 -0.476 RESID 127 (G): 2.602 ----- 0.814 0.198 ----- -0.143 RESID 128 (L): 1.244 -0.496 0.159 1.744 -0.787 -0.167 RESID 129 (S): -0.829 0.514 -0.740 -0.544 1.251 -0.210 RESID 130 (W): -2.077 0.368 -3.253 1.388 2.111 0.926 RESID 131 (G): 0.819 ----- -2.608 -0.007 ----- -0.279 RESID 132 (P): ----- -0.770 0.263 -1.253 4.120 ----- RESID 133 (F): -4.975 0.146 -0.705 -1.467 0.283 0.382 RESID 134 (Y): 1.154 0.141 -0.501 0.665 0.044 0.002 RESID 135 (G): 0.869 ----- -0.301 -0.487 ----- 0.150 RESID 136 (S): -1.837 -0.350 -0.654 -0.011 -1.125 0.193 RESID 137 (I): -0.168 0.078 1.381 0.334 -0.707 0.128 RESID 138 (Q): 1.310 -0.154 -0.051 1.068 -0.118 -0.211 RESID 139 (T): 3.299 0.441 -0.271 -0.239 2.328 0.082 RESID 140 (R): 1.636 0.524 0.934 -0.862 3.019 -0.022 RESID 141 (A): 2.946 -0.209 1.802 0.323 -1.138 -0.491 RESID 142 (L): 4.240 -0.115 1.538 -0.932 -0.755 0.275 RESID 143 (S): 1.399 0.078 0.292 -1.151 0.376 0.038 RESID 144 (P): ----- -0.201 -0.017 -0.329 -0.284 ----- RESID 145 (E): -0.090 0.067 -0.502 1.279 0.602 0.053 RESID 146 (R): 0.372 0.314 0.640 -1.052 0.603 -0.393 RESID 149 (P): ----- 0.246 0.387 -0.974 0.231 ----- RESID 150 (G): 3.025 ----- -0.977 -0.221 ----- 0.135 RESID 151 (P): ----- -0.109 1.360 0.316 1.742 ----- RESID 152 (A): -1.227 -0.312 0.634 1.236 -1.220 0.264 RESID 153 (V): -0.296 0.252 1.327 -0.615 -0.484 0.003 RESID 154 (T): -5.159 -0.136 -0.316 -1.090 0.034 -0.206 RESID 155 (L): 3.908 -0.256 -0.833 0.182 0.513 0.380 RESID 156 (M): 5.077 -0.026 0.341 0.288 -2.151 -0.106 RESID 157 (V): -3.611 0.270 0.967 -0.431 1.691 -0.457 RESID 158 (D): 0.897 -0.139 0.421 0.937 0.085 0.229 RESID 159 (E): -0.623 -0.191 -0.133 0.967 -0.172 -0.065 RESID 160 (S): -1.284 -0.046 -0.208 -0.666 0.048 -0.505 RESID 161 (C): 1.565 -0.193 1.234 -0.193 -1.309 0.203 RESID 162 (W): 3.409 -0.336 0.424 1.684 0.139 -0.847 RESID 163 (L): -1.609 -0.028 0.368 0.081 1.388 -0.121 RESID 164 (R): -1.127 -0.331 -0.458 0.631 0.297 0.138 RESID 165 (M): -2.485 0.004 0.300 -1.332 -0.512 0.280 RESID 166 (L): -2.348 -0.123 -0.244 0.322 0.737 -0.178 RESID 167 (P): ----- 0.119 -0.172 0.027 -0.408 ----- RESID 168 (Q): -0.861 0.635 1.930 -1.515 0.199 0.004 RESID 169 (V): -4.389 0.326 1.678 -0.607 0.391 -0.007 RESID 170 (L): -4.804 -0.133 0.934 1.510 2.806 -0.057 RESID 171 (T): -6.114 0.318 -1.214 -2.129 0.661 -0.435 RESID 172 (E): 1.225 -0.468 0.237 0.495 0.727 0.180 RESID 173 (E): -3.157 -0.173 -1.288 0.891 0.231 0.031 RESID 174 (A): -2.997 0.100 0.295 -1.048 0.892 -1.066 RESID 175 (A): 1.900 -0.196 0.026 0.479 2.092 -0.073 RESID 176 (N): -5.125 -0.212 1.739 -0.466 -1.420 0.353 RESID 177 (S): -6.828 0.308 1.416 -0.266 -0.147 0.523 RESID 178 (E): -2.466 0.485 0.265 -0.455 -0.502 0.409 RESID 179 (I): 1.542 0.009 -2.043 1.040 2.156 -0.775 RESID 180 (Y): -1.885 0.162 -1.037 -1.367 0.179 -0.703 RESID 181 (R): -0.494 -0.167 0.533 0.506 0.408 0.150 RESID 182 (K): 2.144 0.026 0.584 0.365 1.035 0.394 RESID 183 (D): 1.551 -0.151 -0.311 0.777 -1.359 0.294 RESID 184 (D): 3.985 0.135 -0.107 0.289 0.292 0.318 RESID 185 (A): 3.026 0.184 -1.064 0.028 1.626 0.474 RESID 186 (L): -4.432 0.153 -0.541 -0.835 1.277 0.915 RESID 187 (W): -3.930 -0.206 -1.439 -0.702 -0.007 -0.662 RESID 188 (C): -4.016 0.183 -1.135 -0.793 0.234 -0.153 RESID 189 (R): -0.696 0.629 0.316 -0.112 1.745 0.351 RESID 190 (V): 2.229 -0.276 1.665 1.839 -0.008 0.699 RESID 191 (T): 0.516 -0.048 -0.671 -0.612 -0.946 0.124 RESID 192 (K): -0.408 0.014 -2.337 -0.303 0.346 -0.074 RESID 193 (V): -6.425 -0.437 0.507 1.435 -0.378 -0.403 RESID 194 (V): 0.198 -0.025 -1.097 -0.198 0.537 -0.145 RESID 195 (P): ----- -0.310 -0.593 0.349 -0.500 ----- RESID 196 (S): -1.524 -0.825 0.194 -0.575 -0.242 -0.192 RESID 197 (G): 1.395 ----- 0.027 0.055 ----- -0.475 RESID 198 (G): 2.310 ----- -0.600 1.697 ----- 0.858 RESID 199 (L): 0.068 -0.316 0.526 1.271 -1.239 -0.313 RESID 200 (L): 3.499 0.157 0.381 1.176 0.138 -0.222 RESID 201 (Y): 0.663 -0.129 0.919 0.764 1.057 -0.274 RESID 202 (V): 3.764 0.506 -2.450 -1.136 2.822 0.144 RESID 203 (R): -3.157 -0.389 0.551 -0.133 1.626 -0.701 RESID 204 (L): -1.782 -0.280 -0.418 0.675 -2.676 0.506 RESID 205 (V): 0.414 0.074 0.827 -0.174 -0.336 0.833 RESID 206 (T): -3.827 -0.237 1.249 0.971 -0.658 0.110 RESID 207 (E): -3.210 -0.202 ----- 0.781 0.296 -0.263 RESID 210 (G): ----- ----- 0.681 0.146 ----- ----- RESID 211 (A): -0.182 0.265 ----- -3.563 0.195 -0.311 RESID 219 (P): ----- -0.212 0.910 0.249 -0.217 ----- RESID 220 (V): 2.218 0.323 0.239 -1.121 0.709 -0.160 RESID 221 (E): 0.708 0.096 -0.166 -2.635 -0.460 -0.064 RESID 222 (P): ----- -0.222 1.418 1.360 0.234 ----- RESID 223 (G): -3.335 ----- 1.113 0.596 ----- 0.232 RESID 224 (G): -2.456 ----- -0.009 -1.060 ----- 0.311 RESID 225 (L): -0.374 -0.178 1.150 -1.256 -1.416 -0.178 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 102 Average Difference: 0.745 +/- 2.747 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 120 Average Difference: 0.020 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 110 Average Difference: 0.004 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 112 Average Difference: -0.015 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 102 Average Difference: -0.331 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 102 Average Difference: -0.002 +/- 0.424 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 121.683 0.006 RESID 101 (W): HA 4.939 4.939 4.960 -0.021 RESID 101 (W): C 175.716 175.716 175.085 0.631 RESID 101 (W): CA 56.771 56.771 54.018 2.753 RESID 101 (W): CB 29.973 29.973 30.080 -0.107 RESID 101 (W): H 8.581 8.581 8.075 0.506 RESID 104 (P): HA 4.226 4.226 4.387 -0.161 RESID 104 (P): C 177.413 177.413 176.876 0.537 RESID 104 (P): CA 62.522 62.522 61.099 1.423 RESID 104 (P): CB 32.719 32.719 32.129 0.590 RESID 105 (E): N 119.946 119.946 119.476 0.470 RESID 105 (E): HA 4.149 4.149 4.185 -0.036 RESID 105 (E): C 177.649 177.649 177.259 0.390 RESID 105 (E): CA 58.786 58.786 57.755 1.031 RESID 105 (E): CB 29.973 29.973 29.449 0.524 RESID 105 (E): H 8.673 8.673 8.758 -0.085 RESID 106 (E): N 116.207 116.207 117.613 -1.406 RESID 106 (E): HA 4.052 4.052 4.344 -0.292 RESID 106 (E): C 174.918 174.918 176.190 -1.272 RESID 106 (E): CA 59.459 59.459 57.239 2.220 RESID 106 (E): CB 32.021 32.021 29.868 2.153 RESID 106 (E): H 9.385 9.385 8.529 0.856 RESID 107 (L): N 117.569 117.569 117.999 -0.430 RESID 107 (L): HA 5.163 5.163 5.114 0.049 RESID 107 (L): C 174.044 174.044 175.637 -1.593 RESID 107 (L): CA 52.618 52.618 53.379 -0.761 RESID 107 (L): CB 46.059 46.059 45.117 0.942 RESID 107 (L): H 7.713 7.713 7.388 0.325 RESID 108 (E): N 115.925 115.925 119.646 -3.721 RESID 108 (E): HA 4.045 4.045 4.620 -0.575 RESID 108 (E): C 173.046 173.046 173.903 -0.857 RESID 108 (E): CA 53.654 53.654 54.388 -0.734 RESID 108 (E): CB 32.770 32.770 34.022 -1.252 RESID 108 (E): H 8.756 8.756 9.042 -0.286 RESID 109 (L): N 123.332 123.332 127.370 -4.038 RESID 109 (L): HA 4.394 4.394 4.078 0.316 RESID 109 (L): C 175.840 175.840 175.231 0.609 RESID 109 (L): CA 52.430 52.430 53.592 -1.162 RESID 109 (L): CB 41.969 41.969 40.148 1.821 RESID 109 (L): H 7.578 7.578 7.965 -0.387 RESID 110 (A): N 128.901 128.901 130.623 -1.722 RESID 110 (A): HA 4.503 4.503 4.648 -0.145 RESID 110 (A): C 175.118 175.118 175.166 -0.048 RESID 110 (A): CA 50.489 50.489 50.058 0.431 RESID 110 (A): CB 21.980 21.980 22.306 -0.326 RESID 110 (A): H 8.682 8.682 8.867 -0.185 RESID 111 (L): N 121.899 121.899 121.892 0.007 RESID 111 (L): HA 4.912 4.912 5.196 -0.284 RESID 111 (L): C 176.659 176.659 176.700 -0.041 RESID 111 (L): CA 53.987 53.987 53.377 0.610 RESID 111 (L): CB 44.021 44.021 43.105 0.916 RESID 111 (L): H 8.152 8.152 8.483 -0.331 RESID 112 (Q): N 124.125 124.125 125.378 -1.253 RESID 112 (Q): HA 4.516 4.516 4.444 0.072 RESID 112 (Q): C 175.433 175.433 175.693 -0.260 RESID 112 (Q): CA 55.219 55.219 54.799 0.420 RESID 112 (Q): CB 31.022 31.022 29.223 1.799 RESID 112 (Q): H 8.824 8.824 8.853 -0.029 RESID 113 (D): N 128.737 128.737 127.407 1.330 RESID 113 (D): HA 4.300 4.300 4.264 0.036 RESID 113 (D): C 176.072 176.072 176.020 0.052 RESID 113 (D): CA 55.627 55.627 55.072 0.555 RESID 113 (D): CB 39.773 39.773 40.111 -0.338 RESID 113 (D): H 9.515 9.515 9.056 0.459 RESID 114 (G): N 103.271 103.271 103.430 -0.159 RESID 114 (G): C 173.692 173.692 173.746 -0.054 RESID 114 (G): CA 45.514 45.514 44.850 0.664 RESID 114 (G): H 8.530 8.530 8.078 0.452 RESID 115 (Q): N 119.635 119.635 121.069 -1.434 RESID 115 (Q): HA 4.649 4.649 4.457 0.192 RESID 115 (Q): C 175.094 175.094 174.785 0.309 RESID 115 (Q): CA 53.785 53.785 54.058 -0.273 RESID 115 (Q): CB 31.045 31.045 30.571 0.474 RESID 115 (Q): H 7.842 7.842 7.736 0.106 RESID 116 (R): N 124.694 124.694 123.641 1.053 RESID 116 (R): HA 4.718 4.718 4.621 0.097 RESID 116 (R): C 175.702 175.702 175.761 -0.059 RESID 116 (R): CA 56.621 56.621 56.299 0.322 RESID 116 (R): CB 30.348 30.348 30.579 -0.231 RESID 116 (R): H 8.727 8.727 8.457 0.270 RESID 117 (C): N 121.704 121.704 123.651 -1.947 RESID 117 (C): HA 4.950 4.950 4.674 0.276 RESID 117 (C): C 171.624 171.624 173.274 -1.650 RESID 117 (C): CA 56.249 56.249 56.841 -0.592 RESID 117 (C): CB 30.804 30.804 30.837 -0.033 RESID 117 (C): H 8.893 8.893 9.203 -0.310 RESID 118 (V): N 120.210 120.210 127.122 -6.912 RESID 118 (V): HA 4.562 4.562 4.363 0.199 RESID 118 (V): C 174.374 174.374 175.255 -0.881 RESID 118 (V): CA 61.711 61.711 62.647 -0.936 RESID 118 (V): CB 33.294 33.294 31.629 1.665 RESID 118 (V): H 8.236 8.236 8.767 -0.531 RESID 119 (R): N 127.170 127.170 126.631 0.539 RESID 119 (R): HA 5.185 5.185 4.737 0.448 RESID 119 (R): C 174.449 174.449 174.695 -0.246 RESID 119 (R): CA 53.298 53.298 53.443 -0.145 RESID 119 (R): CB 35.028 35.028 34.376 0.652 RESID 119 (R): H 9.065 9.065 8.861 0.204 RESID 120 (A): N 125.495 125.495 123.467 2.028 RESID 120 (A): HA 4.552 4.552 4.849 -0.297 RESID 120 (A): C 178.901 178.901 176.930 1.971 RESID 120 (A): CA 52.523 52.523 51.258 1.264 RESID 120 (A): CB 18.751 18.751 20.138 -1.387 RESID 120 (A): H 8.799 8.799 8.866 -0.067 RESID 121 (R): N 125.858 125.858 124.766 1.092 RESID 121 (R): HA 4.170 4.170 4.243 -0.073 RESID 121 (R): C 175.255 175.255 176.979 -1.724 RESID 121 (R): CA 57.952 57.952 58.346 -0.394 RESID 121 (R): CB 31.133 31.133 31.057 0.076 RESID 121 (R): H 9.321 9.321 8.290 1.031 RESID 122 (L): N 118.332 118.332 119.734 -1.402 RESID 122 (L): HA 4.582 4.582 4.509 0.073 RESID 122 (L): C 174.106 174.106 175.990 -1.884 RESID 122 (L): CA 53.163 53.163 53.855 -0.692 RESID 122 (L): CB 43.568 43.568 43.115 0.453 RESID 122 (L): H 7.687 7.687 7.650 0.037 RESID 123 (S): N 112.317 112.317 117.540 -5.223 RESID 123 (S): HA 4.765 4.765 4.428 0.337 RESID 123 (S): C 174.796 174.796 174.649 0.147 RESID 123 (S): CA 58.708 58.708 58.041 0.667 RESID 123 (S): CB 63.021 63.021 63.599 -0.578 RESID 123 (S): H 8.177 8.177 8.300 -0.123 RESID 124 (L): N 125.721 125.721 127.751 -2.030 RESID 124 (L): HA 4.740 4.740 4.474 0.266 RESID 124 (L): C 176.310 176.310 176.912 -0.602 RESID 124 (L): CA 53.137 53.137 54.599 -1.462 RESID 124 (L): CB 43.051 43.051 42.968 0.083 RESID 124 (L): H 9.345 9.345 8.479 0.866 RESID 125 (T): N 113.632 113.632 112.405 1.227 RESID 125 (T): HA 4.234 4.234 4.459 -0.225 RESID 125 (T): C 173.231 173.231 174.311 -1.080 RESID 125 (T): CA 60.434 60.434 60.437 -0.003 RESID 125 (T): CB 70.534 70.534 69.661 0.873 RESID 125 (T): H 7.415 7.415 8.131 -0.716 RESID 126 (E): N 121.126 121.126 124.657 -3.531 RESID 126 (E): HA 3.449 3.449 3.869 -0.420 RESID 126 (E): C 177.541 177.541 177.305 0.236 RESID 126 (E): CA 58.258 58.258 57.730 0.528 RESID 126 (E): CB 29.257 29.257 29.230 0.027 RESID 126 (E): H 8.252 8.252 8.750 -0.498 RESID 127 (G): N 114.185 114.185 112.758 1.427 RESID 127 (G): C 174.618 174.618 174.343 0.275 RESID 127 (G): CA 44.839 44.839 44.852 -0.013 RESID 127 (G): H 8.747 8.747 8.881 -0.134 RESID 128 (L): N 125.575 125.575 123.453 2.122 RESID 128 (L): HA 4.002 4.002 4.241 -0.239 RESID 128 (L): C 175.097 175.097 174.941 0.156 RESID 128 (L): CA 56.743 56.743 55.775 0.968 RESID 128 (L): CB 41.777 41.777 42.285 -0.508 RESID 128 (L): H 7.386 7.386 7.498 -0.112 RESID 129 (S): N 117.876 117.876 121.773 -3.897 RESID 129 (S): HA 5.632 5.632 5.429 0.203 RESID 129 (S): C 172.463 172.463 173.588 -1.125 RESID 129 (S): CA 56.679 56.679 57.057 -0.378 RESID 129 (S): CB 67.201 67.201 65.528 1.673 RESID 129 (S): H 7.844 7.844 8.013 -0.169 RESID 130 (W): N 121.053 121.053 124.913 -3.860 RESID 130 (W): HA 5.277 5.277 4.941 0.336 RESID 130 (W): C 173.949 173.949 177.402 -3.453 RESID 130 (W): CA 58.001 58.001 56.599 1.402 RESID 130 (W): CB 32.937 32.937 30.868 2.069 RESID 130 (W): H 9.715 9.715 9.243 0.472 RESID 131 (G): N 109.234 109.234 108.515 0.719 RESID 131 (G): C 169.780 169.780 172.331 -2.551 RESID 131 (G): CA 43.517 43.517 43.620 -0.103 RESID 131 (G): H 8.040 8.040 8.461 -0.421 RESID 132 (P): HA 2.708 2.708 3.792 -1.084 RESID 132 (P): C 175.245 175.245 174.991 0.254 RESID 132 (P): CA 60.742 60.742 61.371 -0.629 RESID 132 (P): CB 35.037 35.037 31.414 3.623 RESID 133 (F): N 118.611 118.611 121.424 -2.813 RESID 133 (F): HA 4.556 4.556 4.557 -0.001 RESID 133 (F): C 174.561 174.561 175.111 -0.550 RESID 133 (F): CA 55.647 55.647 56.426 -0.779 RESID 133 (F): CB 41.031 41.031 42.044 -1.013 RESID 133 (F): H 8.854 8.854 8.523 0.331 RESID 134 (Y): N 122.925 122.925 122.197 0.728 RESID 134 (Y): HA 4.753 4.753 4.579 0.174 RESID 134 (Y): C 175.261 175.261 175.305 -0.044 RESID 134 (Y): CA 58.290 58.290 58.610 -0.320 RESID 134 (Y): CB 38.154 38.154 37.908 0.245 RESID 134 (Y): H 8.735 8.735 8.829 -0.094 RESID 135 (G): N 111.845 111.845 112.268 -0.423 RESID 135 (G): C 171.876 171.876 172.321 -0.445 RESID 135 (G): CA 44.964 44.964 44.776 0.188 RESID 135 (G): H 7.892 7.892 7.706 0.186 RESID 136 (S): N 111.553 111.553 114.172 -2.619 RESID 136 (S): HA 4.603 4.603 4.850 -0.247 RESID 136 (S): C 171.887 171.887 173.278 -1.391 RESID 136 (S): CA 57.276 57.276 57.830 -0.554 RESID 136 (S): CB 65.882 65.882 66.092 -0.210 RESID 136 (S): H 8.719 8.719 8.014 0.705 RESID 137 (I): N 122.010 122.010 122.694 -0.684 RESID 137 (I): HA 4.559 4.559 4.225 0.334 RESID 137 (I): C 175.751 175.751 175.490 0.261 RESID 137 (I): CA 60.788 60.788 61.289 -0.501 RESID 137 (I): CB 39.372 39.372 38.709 0.663 RESID 137 (I): H 8.609 8.609 8.621 -0.012 RESID 138 (Q): N 127.192 127.192 126.216 0.976 RESID 138 (Q): HA 4.686 4.686 4.253 0.433 RESID 138 (Q): C 175.218 175.218 175.344 -0.126 RESID 138 (Q): CA 54.394 54.394 56.212 -1.817 RESID 138 (Q): CB 31.463 31.463 27.323 4.141 RESID 138 (Q): H 8.897 8.897 8.661 0.236 RESID 139 (T): N 118.272 118.272 116.566 1.706 RESID 139 (T): HA 4.822 4.822 4.589 0.233 RESID 139 (T): C 174.453 174.453 174.370 0.083 RESID 139 (T): CA 61.273 61.273 60.326 0.947 RESID 139 (T): CB 69.879 69.879 69.313 0.566 RESID 139 (T): H 8.614 8.614 8.100 0.514 RESID 140 (R): N 125.609 125.609 128.050 -2.441 RESID 140 (R): HA 4.368 4.368 4.454 -0.086 RESID 140 (R): C 175.791 175.791 175.411 0.380 RESID 140 (R): CA 56.130 56.130 55.231 0.899 RESID 140 (R): CB 31.394 31.394 30.106 1.288 RESID 140 (R): H 8.427 8.427 8.098 0.329 RESID 141 (A): N 126.259 126.259 127.480 -1.221 RESID 141 (A): HA 4.321 4.321 4.497 -0.176 RESID 141 (A): C 177.438 177.438 176.975 0.463 RESID 141 (A): CA 52.549 52.549 51.702 0.847 RESID 141 (A): CB 19.065 19.065 19.107 -0.042 RESID 141 (A): H 8.514 8.514 8.565 -0.051 RESID 142 (L): N 121.708 121.708 118.057 3.651 RESID 142 (L): HA 4.366 4.366 4.562 -0.196 RESID 142 (L): C 177.090 177.090 175.917 1.173 RESID 142 (L): CA 54.990 54.990 53.505 1.485 RESID 142 (L): CB 42.582 42.582 44.821 -2.239 RESID 142 (L): H 8.197 8.197 7.383 0.814 RESID 143 (S): N 118.236 118.236 114.598 3.638 RESID 143 (S): HA 4.845 4.845 4.870 -0.025 RESID 143 (S): C 173.493 173.493 174.168 -0.675 RESID 143 (S): CA 55.931 55.931 55.054 0.877 RESID 143 (S): CB 64.046 64.046 64.441 -0.395 RESID 143 (S): H 8.418 8.418 8.390 0.028 RESID 144 (P): HA 4.425 4.425 4.428 -0.003 RESID 144 (P): C 177.228 177.228 177.199 0.029 RESID 144 (P): CA 64.026 64.026 64.141 -0.115 RESID 144 (P): CB 32.005 32.005 31.888 0.117 RESID 145 (E): N 118.249 118.249 117.559 0.690 RESID 145 (E): HA 4.264 4.264 4.237 0.027 RESID 145 (E): C 176.258 176.258 176.383 -0.125 RESID 145 (E): CA 57.105 57.105 56.511 0.594 RESID 145 (E): CB 29.558 29.558 30.471 -0.913 RESID 145 (E): H 8.479 8.479 7.753 0.726 RESID 146 (R): N 119.556 119.556 119.829 -0.273 RESID 146 (R): HA 4.357 4.357 4.525 -0.168 RESID 146 (R): C 175.537 175.537 175.929 -0.392 RESID 146 (R): CA 55.963 55.963 55.397 0.566 RESID 146 (R): CB 29.289 29.289 31.567 -2.278 RESID 146 (R): H 7.814 7.814 7.839 -0.025 RESID 149 (P): HA 4.467 4.467 4.537 -0.070 RESID 149 (P): C 177.074 177.074 176.820 0.254 RESID 149 (P): CA 63.412 63.412 63.141 0.271 RESID 149 (P): CB 32.238 32.238 32.386 -0.148 RESID 150 (G): N 108.783 108.783 109.263 -0.480 RESID 150 (G): C 171.221 171.221 172.439 -1.218 RESID 150 (G): CA 44.560 44.560 43.574 0.986 RESID 150 (G): H 8.139 8.139 7.954 0.185 RESID 151 (P): HA 4.481 4.481 4.470 0.011 RESID 151 (P): C 176.909 176.909 175.954 0.955 RESID 151 (P): CA 62.663 62.663 62.630 0.033 RESID 151 (P): CB 32.428 32.428 30.055 2.373 RESID 152 (A): N 124.176 124.176 126.890 -2.714 RESID 152 (A): HA 4.250 4.250 4.117 0.133 RESID 152 (A): C 177.242 177.242 177.456 -0.214 RESID 152 (A): CA 53.534 53.534 54.131 -0.597 RESID 152 (A): CB 19.332 19.332 19.272 0.060 RESID 152 (A): H 8.638 8.638 8.193 0.445 RESID 153 (V): N 116.171 116.171 119.159 -2.988 RESID 153 (V): HA 4.906 4.906 4.241 0.665 RESID 153 (V): C 175.243 175.243 174.993 0.250 RESID 153 (V): CA 60.323 60.323 61.776 -1.453 RESID 153 (V): CB 34.073 34.073 31.479 2.594 RESID 153 (V): H 7.655 7.655 7.788 -0.133 RESID 154 (T): N 117.976 117.976 118.897 -0.921 RESID 154 (T): HA 4.547 4.547 4.762 -0.215 RESID 154 (T): C 172.201 172.201 174.034 -1.833 RESID 154 (T): CA 60.572 60.572 59.030 1.542 RESID 154 (T): CB 71.880 71.880 71.080 0.800 RESID 154 (T): H 8.834 8.834 8.159 0.675 RESID 155 (L): N 125.573 125.573 122.761 2.812 RESID 155 (L): HA 4.435 4.435 4.594 -0.159 RESID 155 (L): C 174.919 174.919 176.825 -1.906 RESID 155 (L): CA 54.200 54.200 54.806 -0.606 RESID 155 (L): CB 43.344 43.344 40.530 2.814 RESID 155 (L): H 8.725 8.725 8.507 0.218 RESID 156 (M): N 129.631 129.631 125.743 3.888 RESID 156 (M): HA 4.831 4.831 4.523 0.308 RESID 156 (M): C 174.332 174.332 174.857 -0.525 RESID 156 (M): CA 54.277 54.277 55.547 -1.270 RESID 156 (M): CB 30.842 30.842 30.835 0.007 RESID 156 (M): H 9.046 9.046 8.360 0.686 RESID 157 (V): N 114.943 114.943 116.858 -1.915 RESID 157 (V): HA 4.781 4.781 4.603 0.178 RESID 157 (V): C 175.150 175.150 175.065 0.085 RESID 157 (V): CA 58.419 58.419 58.661 -0.242 RESID 157 (V): CB 36.266 36.266 33.971 2.295 RESID 157 (V): H 7.392 7.392 7.744 -0.352 RESID 158 (D): N 121.797 121.797 123.895 -2.098 RESID 158 (D): HA 4.490 4.490 4.531 -0.041 RESID 158 (D): C 177.393 177.393 178.103 -0.710 RESID 158 (D): CA 55.171 55.171 54.226 0.945 RESID 158 (D): CB 42.484 42.484 42.828 -0.344 RESID 158 (D): H 8.917 8.917 8.657 0.260 RESID 159 (E): N 122.457 122.457 121.334 1.123 RESID 159 (E): HA 3.867 3.867 4.101 -0.234 RESID 159 (E): C 177.007 177.007 177.239 -0.232 RESID 159 (E): CA 59.472 59.472 58.838 0.634 RESID 159 (E): CB 29.512 29.512 29.504 0.008 RESID 159 (E): H 8.778 8.778 8.842 -0.064 RESID 160 (S): N 111.958 111.958 113.135 -1.177 RESID 160 (S): HA 4.369 4.369 4.385 -0.016 RESID 160 (S): C 174.257 174.257 173.774 0.483 RESID 160 (S): CA 58.486 58.486 59.182 -0.696 RESID 160 (S): CB 63.796 63.796 63.360 0.436 RESID 160 (S): H 8.346 8.346 8.479 -0.133 RESID 161 (C): N 124.230 124.230 123.392 0.838 RESID 161 (C): HA 4.325 4.325 4.548 -0.223 RESID 161 (C): C 177.266 177.266 175.586 1.680 RESID 161 (C): CA 59.255 59.255 57.804 1.451 RESID 161 (C): CB 27.776 27.776 28.126 -0.350 RESID 161 (C): H 7.860 7.860 7.885 -0.025 RESID 162 (W): N 132.216 132.216 127.852 4.364 RESID 162 (W): HA 4.261 4.261 4.472 -0.211 RESID 162 (W): C 176.655 176.655 176.018 0.637 RESID 162 (W): CA 59.570 59.570 58.260 1.310 RESID 162 (W): CB 27.763 27.763 27.711 0.052 RESID 162 (W): H 8.297 8.297 8.869 -0.572 RESID 163 (L): N 118.647 118.647 120.170 -1.523 RESID 163 (L): HA 3.156 3.156 3.313 -0.157 RESID 163 (L): C 179.052 179.052 178.737 0.315 RESID 163 (L): CA 56.800 56.800 56.508 0.291 RESID 163 (L): CB 41.697 41.697 40.319 1.378 RESID 163 (L): H 6.557 6.557 6.876 -0.319 RESID 164 (R): N 114.192 114.192 115.844 -1.652 RESID 164 (R): HA 3.842 3.842 4.180 -0.338 RESID 164 (R): C 176.507 176.507 176.959 -0.452 RESID 164 (R): CA 58.043 58.043 57.530 0.513 RESID 164 (R): CB 30.289 30.289 29.985 0.303 RESID 164 (R): H 7.380 7.380 7.473 -0.093 RESID 165 (M): N 115.197 115.197 117.644 -2.447 RESID 165 (M): HA 4.394 4.394 4.411 -0.017 RESID 165 (M): C 176.330 176.330 175.681 0.649 RESID 165 (M): CA 55.206 55.206 56.335 -1.129 RESID 165 (M): CB 33.038 33.038 33.944 -0.906 RESID 165 (M): H 7.893 7.893 7.670 0.223 RESID 166 (L): N 118.629 118.629 120.677 -2.048 RESID 166 (L): HA 4.432 4.432 4.530 -0.098 RESID 166 (L): C 174.419 174.419 174.865 -0.446 RESID 166 (L): CA 52.573 52.573 51.405 1.168 RESID 166 (L): CB 42.127 42.127 40.795 1.332 RESID 166 (L): H 6.970 6.970 7.068 -0.098 RESID 167 (P): HA 4.540 4.540 4.498 0.042 RESID 167 (P): C 175.900 175.900 176.198 -0.298 RESID 167 (P): CA 63.100 63.100 62.585 0.515 RESID 167 (P): CB 31.647 31.647 32.375 -0.728 RESID 168 (Q): N 122.538 122.538 122.040 0.498 RESID 168 (Q): HA 5.512 5.512 4.979 0.533 RESID 168 (Q): C 177.666 177.666 176.044 1.622 RESID 168 (Q): CA 54.104 54.104 55.643 -1.539 RESID 168 (Q): CB 29.767 29.767 29.890 -0.123 RESID 168 (Q): H 8.520 8.520 8.496 0.024 RESID 169 (V): N 116.078 116.078 121.142 -5.064 RESID 169 (V): HA 4.859 4.859 4.578 0.281 RESID 169 (V): C 176.343 176.343 175.207 1.136 RESID 169 (V): CA 58.940 58.940 60.612 -1.673 RESID 169 (V): CB 34.611 34.611 33.349 1.262 RESID 169 (V): H 9.070 9.070 8.818 0.252 RESID 170 (L): N 118.127 118.127 124.387 -6.260 RESID 170 (L): HA 4.592 4.592 4.480 0.112 RESID 170 (L): C 178.106 178.106 176.986 1.120 RESID 170 (L): CA 55.888 55.888 55.562 0.326 RESID 170 (L): CB 43.934 43.934 41.704 2.230 RESID 170 (L): H 8.616 8.616 8.534 0.082 RESID 171 (T): N 106.822 106.822 112.573 -5.751 RESID 171 (T): HA 4.795 4.795 4.429 0.366 RESID 171 (T): C 174.293 174.293 174.867 -0.574 RESID 171 (T): CA 58.935 58.935 61.204 -2.269 RESID 171 (T): CB 71.215 71.215 69.765 1.450 RESID 171 (T): H 7.224 7.224 7.585 -0.361 RESID 172 (E): N 121.961 121.961 123.636 -1.675 RESID 172 (E): HA 3.836 3.836 4.146 -0.310 RESID 172 (E): C 178.898 178.898 177.681 1.217 RESID 172 (E): CA 59.547 59.547 58.186 1.361 RESID 172 (E): CB 29.759 29.759 29.329 0.430 RESID 172 (E): H 9.059 9.059 8.720 0.339 RESID 173 (E): N 117.271 117.271 119.377 -2.106 RESID 173 (E): HA 3.977 3.977 4.083 -0.106 RESID 173 (E): C 177.243 177.243 177.018 0.225 RESID 173 (E): CA 59.538 59.538 58.350 1.188 RESID 173 (E): CB 29.077 29.077 29.477 -0.400 RESID 173 (E): H 8.683 8.683 8.360 0.323 RESID 174 (A): N 118.548 118.548 120.203 -1.655 RESID 174 (A): HA 4.151 4.151 4.317 -0.166 RESID 174 (A): C 177.191 177.191 176.680 0.511 RESID 174 (A): CA 52.406 52.406 52.520 -0.114 RESID 174 (A): CB 19.554 19.554 19.046 0.508 RESID 174 (A): H 7.246 7.246 7.618 -0.372 RESID 175 (A): N 121.587 121.587 119.777 1.810 RESID 175 (A): HA 4.277 4.277 4.538 -0.261 RESID 175 (A): C 176.928 176.928 177.199 -0.271 RESID 175 (A): CA 51.969 51.969 51.705 0.264 RESID 175 (A): CB 21.709 21.709 18.981 2.728 RESID 175 (A): H 7.251 7.251 7.534 -0.283 RESID 176 (N): N 115.090 115.090 122.842 -7.752 RESID 176 (N): HA 4.831 4.831 4.825 0.006 RESID 176 (N): C 176.966 176.966 175.012 1.954 RESID 176 (N): CA 51.821 51.821 54.998 -3.177 RESID 176 (N): CB 38.915 38.915 40.454 -1.539 RESID 176 (N): H 8.906 8.906 8.639 0.267 RESID 177 (S): N 108.922 108.922 113.601 -4.679 RESID 177 (S): HA 5.768 5.768 5.474 0.294 RESID 177 (S): C 174.000 174.000 172.835 1.165 RESID 177 (S): CA 57.727 57.727 57.080 0.647 RESID 177 (S): CB 66.424 66.424 66.203 0.221 RESID 177 (S): H 8.233 8.233 7.834 0.399 RESID 178 (E): N 119.202 119.202 121.727 -2.525 RESID 178 (E): HA 5.781 5.781 5.491 0.290 RESID 178 (E): C 174.864 174.864 175.415 -0.551 RESID 178 (E): CA 54.313 54.313 54.145 0.168 RESID 178 (E): CB 33.502 33.502 33.424 0.078 RESID 178 (E): H 9.621 9.621 9.358 0.263 RESID 179 (I): N 122.055 122.055 121.740 0.315 RESID 179 (I): HA 5.569 5.569 5.366 0.203 RESID 179 (I): C 173.122 173.122 175.359 -2.237 RESID 179 (I): CA 59.640 59.640 58.608 1.032 RESID 179 (I): CB 40.847 40.847 37.899 2.948 RESID 179 (I): H 8.330 8.330 9.189 -0.859 RESID 180 (Y): N 122.320 122.320 123.868 -1.548 RESID 180 (Y): HA 5.146 5.146 5.172 -0.026 RESID 180 (Y): C 171.960 171.960 173.625 -1.665 RESID 180 (Y): CA 54.643 54.643 54.973 -0.330 RESID 180 (Y): CB 41.379 41.379 41.370 0.010 RESID 180 (Y): H 8.485 8.485 9.208 -0.723 RESID 181 (R): N 121.212 121.212 122.044 -0.832 RESID 181 (R): HA 5.237 5.237 5.374 -0.137 RESID 181 (R): C 176.254 176.254 175.579 0.675 RESID 181 (R): CA 54.638 54.638 54.843 -0.205 RESID 181 (R): CB 32.537 32.537 31.849 0.688 RESID 181 (R): H 8.982 8.982 8.833 0.149 RESID 182 (K): N 127.593 127.593 125.323 2.270 RESID 182 (K): HA 4.527 4.527 4.572 -0.045 RESID 182 (K): C 175.574 175.574 175.061 0.513 RESID 182 (K): CA 56.775 56.775 56.467 0.308 RESID 182 (K): CB 35.250 35.250 34.737 0.513 RESID 182 (K): H 9.295 9.295 9.048 0.247 RESID 183 (D): N 127.652 127.652 125.534 2.118 RESID 183 (D): HA 4.284 4.284 4.381 -0.097 RESID 183 (D): C 175.070 175.070 175.292 -0.222 RESID 183 (D): CA 56.480 56.480 55.489 0.991 RESID 183 (D): CB 39.068 39.068 40.179 -1.111 RESID 183 (D): H 9.479 9.479 9.031 0.448 RESID 184 (D): N 115.373 115.373 112.368 3.005 RESID 184 (D): HA 4.449 4.449 4.296 0.153 RESID 184 (D): C 174.163 174.163 174.559 -0.396 RESID 184 (D): CA 55.076 55.076 54.791 0.285 RESID 184 (D): CB 40.167 40.167 40.566 -0.399 RESID 184 (D): H 8.835 8.835 8.453 0.382 RESID 185 (A): N 121.204 121.204 118.498 2.706 RESID 185 (A): HA 4.736 4.736 4.514 0.222 RESID 185 (A): C 174.769 174.769 176.302 -1.533 RESID 185 (A): CA 50.953 50.953 51.375 -0.422 RESID 185 (A): CB 23.287 23.287 20.754 2.533 RESID 185 (A): H 7.907 7.907 7.329 0.578 RESID 186 (L): N 116.380 116.380 121.228 -4.848 RESID 186 (L): HA 5.202 5.202 4.636 0.566 RESID 186 (L): C 175.730 175.730 175.825 -0.095 RESID 186 (L): CA 53.001 53.001 54.640 -1.639 RESID 186 (L): CB 44.217 44.217 42.648 1.569 RESID 186 (L): H 8.700 8.700 8.103 0.597 RESID 187 (W): N 119.386 119.386 124.120 -4.734 RESID 187 (W): HA 4.899 4.899 5.082 -0.183 RESID 187 (W): C 173.711 173.711 174.960 -1.249 RESID 187 (W): CA 55.619 55.619 56.163 -0.545 RESID 187 (W): CB 32.305 32.305 32.833 -0.528 RESID 187 (W): H 8.502 8.502 9.075 -0.573 RESID 188 (C): N 120.281 120.281 124.215 -3.934 RESID 188 (C): HA 5.980 5.980 5.748 0.232 RESID 188 (C): C 173.044 173.044 173.920 -0.876 RESID 188 (C): CA 55.965 55.965 57.272 -1.307 RESID 188 (C): CB 30.255 30.255 29.961 0.294 RESID 188 (C): H 9.296 9.296 9.376 -0.080 RESID 189 (R): N 127.412 127.412 128.659 -1.247 RESID 189 (R): HA 5.763 5.763 5.365 0.398 RESID 189 (R): C 174.909 174.909 174.970 -0.061 RESID 189 (R): CA 53.595 53.595 54.031 -0.435 RESID 189 (R): CB 35.422 35.422 33.025 2.397 RESID 189 (R): H 9.656 9.656 9.547 0.109 RESID 190 (V): N 126.214 126.214 125.494 0.720 RESID 190 (V): HA 4.385 4.385 4.547 -0.162 RESID 190 (V): C 178.228 178.228 176.440 1.788 RESID 190 (V): CA 63.620 63.620 62.200 1.420 RESID 190 (V): CB 32.536 32.536 31.708 0.828 RESID 190 (V): H 9.007 9.007 9.075 -0.068 RESID 191 (T): N 120.028 120.028 118.916 1.112 RESID 191 (T): HA 4.405 4.405 4.532 -0.127 RESID 191 (T): C 174.280 174.280 175.139 -0.859 RESID 191 (T): CA 62.039 62.039 62.268 -0.229 RESID 191 (T): CB 68.849 68.849 69.987 -1.138 RESID 191 (T): H 8.978 8.978 9.162 -0.184 RESID 192 (K): N 121.245 121.245 122.047 -0.802 RESID 192 (K): HA 4.611 4.611 4.545 0.066 RESID 192 (K): C 172.664 172.664 175.092 -2.428 RESID 192 (K): CA 54.687 54.687 54.991 -0.304 RESID 192 (K): CB 36.283 36.283 35.645 0.638 RESID 192 (K): H 7.601 7.601 7.761 -0.160 RESID 193 (V): N 116.146 116.146 121.099 -4.953 RESID 193 (V): HA 4.072 4.072 4.221 -0.149 RESID 193 (V): C 177.044 177.044 176.585 0.459 RESID 193 (V): CA 63.908 63.908 62.324 1.585 RESID 193 (V): CB 31.718 31.718 32.407 -0.689 RESID 193 (V): H 8.041 8.041 8.349 -0.308 RESID 194 (V): N 129.003 129.003 128.252 0.751 RESID 194 (V): HA 4.651 4.651 4.745 -0.094 RESID 194 (V): C 173.263 173.263 175.103 -1.840 RESID 194 (V): CA 58.747 58.747 59.261 -0.514 RESID 194 (V): CB 34.609 34.609 32.310 2.299 RESID 194 (V): H 8.061 8.061 8.436 -0.375 RESID 195 (P): HA 4.498 4.498 4.505 -0.007 RESID 195 (P): C 175.914 175.914 176.095 -0.181 RESID 195 (P): CA 61.990 61.990 63.216 -1.226 RESID 195 (P): CB 32.148 32.148 32.219 -0.071 RESID 196 (S): N 114.004 114.004 120.044 -6.040 RESID 196 (S): HA 3.441 3.441 4.379 -0.938 RESID 196 (S): C 176.302 176.302 175.756 0.546 RESID 196 (S): CA 60.396 60.396 59.502 0.894 RESID 196 (S): CB 62.734 62.734 62.811 -0.077 RESID 196 (S): H 8.192 8.192 8.561 -0.369 RESID 197 (G): N 116.467 116.467 114.049 2.418 RESID 197 (G): C 174.257 174.257 173.776 0.481 RESID 197 (G): CA 45.198 45.198 44.929 0.269 RESID 197 (G): H 8.741 8.741 8.605 0.136 RESID 198 (G): N 109.849 109.849 107.486 2.363 RESID 198 (G): C 172.252 172.252 172.908 -0.656 RESID 198 (G): CA 44.867 44.867 43.313 1.554 RESID 198 (G): H 8.863 8.863 7.730 1.133 RESID 199 (L): N 121.635 121.635 119.989 1.646 RESID 199 (L): HA 4.696 4.696 4.627 0.069 RESID 199 (L): C 177.634 177.634 177.193 0.441 RESID 199 (L): CA 55.030 55.030 53.551 1.478 RESID 199 (L): CB 42.253 42.253 43.541 -1.288 RESID 199 (L): H 8.058 8.058 8.312 -0.254 RESID 200 (L): N 121.810 121.810 118.389 3.421 RESID 200 (L): HA 4.930 4.930 4.783 0.147 RESID 200 (L): C 175.286 175.286 175.122 0.164 RESID 200 (L): CA 54.772 54.772 54.111 0.661 RESID 200 (L): CB 44.270 44.270 43.441 0.829 RESID 200 (L): H 7.405 7.405 7.870 -0.465 RESID 201 (Y): N 119.080 119.080 118.713 0.367 RESID 201 (Y): HA 4.757 4.757 4.849 -0.092 RESID 201 (Y): C 175.450 175.450 175.267 0.183 RESID 201 (Y): CA 57.667 57.667 56.870 0.797 RESID 201 (Y): CB 42.420 42.420 40.987 1.433 RESID 201 (Y): H 9.097 9.097 8.141 0.956 RESID 202 (V): N 126.404 126.404 121.299 5.105 RESID 202 (V): HA 5.288 5.288 5.091 0.197 RESID 202 (V): C 172.002 172.002 174.334 -2.332 RESID 202 (V): CA 58.901 58.901 59.442 -0.541 RESID 202 (V): CB 36.842 36.842 34.156 2.686 RESID 202 (V): H 9.190 9.190 9.181 0.009 RESID 203 (R): N 126.705 126.705 129.737 -3.032 RESID 203 (R): HA 5.182 5.182 5.022 0.160 RESID 203 (R): C 175.399 175.399 174.271 1.128 RESID 203 (R): CA 53.671 53.671 54.129 -0.458 RESID 203 (R): CB 34.863 34.863 32.789 2.074 RESID 203 (R): H 8.172 8.172 8.874 -0.702 RESID 204 (L): N 124.736 124.736 127.806 -3.070 RESID 204 (L): HA 4.597 4.597 4.690 -0.093 RESID 204 (L): C 175.703 175.703 176.653 -0.950 RESID 204 (L): CA 54.272 54.272 54.186 0.086 RESID 204 (L): CB 40.785 40.785 42.846 -2.061 RESID 204 (L): H 8.779 8.779 8.792 -0.013 RESID 205 (V): N 126.242 126.242 127.383 -1.141 RESID 205 (V): HA 4.100 4.100 4.152 -0.052 RESID 205 (V): C 175.724 175.724 175.451 0.273 RESID 205 (V): CA 63.105 63.105 62.495 0.610 RESID 205 (V): CB 32.380 32.380 31.116 1.264 RESID 205 (V): H 8.847 8.847 9.041 -0.194 RESID 206 (T): N 117.425 117.425 119.461 -2.036 RESID 206 (T): HA 4.357 4.357 4.568 -0.211 RESID 206 (T): C 174.554 174.554 174.234 0.320 RESID 206 (T): CA 61.378 61.378 60.262 1.116 RESID 206 (T): CB 69.877 69.877 70.632 -0.755 RESID 206 (T): H 8.152 8.152 7.820 0.332 RESID 207 (E): N 123.543 123.543 123.794 -0.251 RESID 207 (E): HA 4.426 4.426 4.572 -0.146 RESID 207 (E): CA 54.564 54.564 54.220 0.344 RESID 207 (E): CB 29.469 29.469 28.904 0.565 RESID 207 (E): H 8.205 8.205 8.680 -0.475 RESID 210 (G): C 173.289 173.289 172.865 0.424 RESID 210 (G): CA 45.022 45.022 44.762 0.260 RESID 211 (A): N 125.193 125.193 124.364 0.829 RESID 211 (A): HA 4.591 4.591 4.651 -0.060 RESID 211 (A): CA 50.442 50.442 50.410 0.032 RESID 211 (A): CB 18.119 18.119 19.194 -1.075 RESID 211 (A): H 8.108 8.108 8.227 -0.119 RESID 219 (P): HA 4.438 4.438 4.463 -0.025 RESID 219 (P): C 176.795 176.795 176.427 0.368 RESID 219 (P): CA 62.941 62.941 62.889 0.052 RESID 219 (P): CB 31.968 31.968 31.942 0.027 RESID 220 (V): N 120.453 120.453 123.692 -3.239 RESID 220 (V): HA 4.106 4.106 3.945 0.161 RESID 220 (V): C 175.889 175.889 176.026 -0.137 RESID 220 (V): CA 62.035 62.035 63.332 -1.297 RESID 220 (V): CB 32.842 32.842 32.158 0.683 RESID 220 (V): H 8.188 8.188 8.309 -0.121 RESID 221 (E): N 126.286 126.286 123.944 2.342 RESID 221 (E): HA 4.624 4.624 4.250 0.374 RESID 221 (E): C 174.647 174.647 174.349 0.298 RESID 221 (E): CA 54.194 54.194 56.105 -1.911 RESID 221 (E): CB 29.494 29.494 28.483 1.011 RESID 221 (E): H 8.473 8.473 8.583 -0.110 RESID 222 (P): HA 4.399 4.399 4.388 0.011 RESID 222 (P): C 177.800 177.800 176.752 1.048 RESID 222 (P): CA 63.817 63.817 62.823 0.994 RESID 222 (P): CB 31.940 31.940 31.634 0.306 RESID 223 (G): N 109.659 109.659 112.648 -2.989 RESID 223 (G): C 174.876 174.876 174.753 0.123 RESID 223 (G): CA 45.329 45.329 44.850 0.479 RESID 223 (G): H 8.537 8.537 8.427 0.110 RESID 224 (G): N 108.910 108.910 110.414 -1.504 RESID 224 (G): C 173.972 173.972 175.016 -1.044 RESID 224 (G): CA 45.186 45.186 45.134 0.052 RESID 224 (G): H 8.257 8.257 8.316 -0.059 RESID 225 (L): N 121.779 121.779 118.504 3.275 RESID 225 (L): HA 4.362 4.362 4.987 -0.625 RESID 225 (L): C 176.883 176.883 175.681 1.202 RESID 225 (L): CA 54.765 54.765 54.159 0.606 RESID 225 (L): CB 42.492 42.492 43.727 -1.235 RESID 225 (L): H 8.109 8.109 7.467 0.642 N HA C CA CB H RESID 104 (P): ----- -0.161 0.537 1.423 0.590 ----- RESID 105 (E): 0.470 -0.036 0.390 1.031 0.524 -0.085 RESID 106 (E): -1.406 -0.292 -1.272 2.220 2.153 0.856 RESID 107 (L): -0.430 0.049 -1.593 -0.761 0.942 0.325 RESID 108 (E): -3.721 -0.575 -0.857 -0.734 -1.252 -0.286 RESID 109 (L): -4.038 0.316 0.609 -1.162 1.821 -0.387 RESID 110 (A): -1.722 -0.145 -0.048 0.431 -0.326 -0.185 RESID 111 (L): 0.007 -0.284 -0.041 0.610 0.916 -0.331 RESID 112 (Q): -1.253 0.072 -0.260 0.420 1.799 -0.029 RESID 113 (D): 1.330 0.036 0.052 0.555 -0.338 0.459 RESID 114 (G): -0.159 ----- -0.054 0.664 ----- 0.452 RESID 115 (Q): -1.434 0.192 0.309 -0.273 0.474 0.106 RESID 116 (R): 1.053 0.097 -0.059 0.322 -0.231 0.270 RESID 117 (C): -1.947 0.276 -1.650 -0.592 -0.033 -0.310 RESID 118 (V): -6.912 0.199 -0.881 -0.936 1.665 -0.531 RESID 119 (R): 0.539 0.448 -0.246 -0.145 0.652 0.204 RESID 120 (A): 2.028 -0.297 1.971 1.264 -1.387 -0.067 RESID 121 (R): 1.092 -0.073 -1.724 -0.394 0.076 1.031 RESID 122 (L): -1.402 0.073 -1.884 -0.692 0.453 0.037 RESID 123 (S): -5.223 0.337 0.147 0.667 -0.578 -0.123 RESID 124 (L): -2.030 0.266 -0.602 -1.462 0.083 0.866 RESID 125 (T): 1.227 -0.225 -1.080 -0.003 0.873 -0.716 RESID 126 (E): -3.531 -0.420 0.236 0.528 0.027 -0.498 RESID 127 (G): 1.427 ----- 0.275 -0.013 ----- -0.134 RESID 128 (L): 2.122 -0.239 0.156 0.968 -0.508 -0.112 RESID 129 (S): -3.897 0.203 -1.125 -0.378 1.673 -0.169 RESID 130 (W): -3.860 0.336 -3.453 1.402 2.069 0.472 RESID 131 (G): 0.719 ----- -2.551 -0.103 ----- -0.421 RESID 132 (P): ----- -1.084 0.254 -0.629 3.623 ----- RESID 133 (F): -2.813 -0.001 -0.550 -0.779 -1.013 0.331 RESID 134 (Y): 0.728 0.174 -0.044 -0.320 0.245 -0.094 RESID 135 (G): -0.423 ----- -0.445 0.188 ----- 0.186 RESID 136 (S): -2.619 -0.247 -1.391 -0.554 -0.210 0.705 RESID 137 (I): -0.684 0.334 0.261 -0.501 0.663 -0.012 RESID 138 (Q): 0.976 0.433 -0.126 -1.817 4.141 0.236 RESID 139 (T): 1.706 0.233 0.083 0.947 0.566 0.514 RESID 140 (R): -2.441 -0.086 0.380 0.899 1.288 0.329 RESID 141 (A): -1.221 -0.176 0.463 0.847 -0.042 -0.051 RESID 142 (L): 3.651 -0.196 1.173 1.485 -2.239 0.814 RESID 143 (S): 3.638 -0.025 -0.675 0.877 -0.395 0.028 RESID 144 (P): ----- -0.003 0.029 -0.115 0.117 ----- RESID 145 (E): 0.690 0.027 -0.125 0.594 -0.913 0.726 RESID 146 (R): -0.273 -0.168 -0.392 0.566 -2.278 -0.025 RESID 149 (P): ----- -0.070 0.254 0.271 -0.148 ----- RESID 150 (G): -0.480 ----- -1.218 0.986 ----- 0.185 RESID 151 (P): ----- 0.011 0.955 0.033 2.373 ----- RESID 152 (A): -2.714 0.133 -0.214 -0.597 0.060 0.445 RESID 153 (V): -2.988 0.665 0.250 -1.453 2.594 -0.133 RESID 154 (T): -0.921 -0.215 -1.833 1.542 0.800 0.675 RESID 155 (L): 2.812 -0.159 -1.906 -0.606 2.814 0.218 RESID 156 (M): 3.888 0.308 -0.525 -1.270 0.007 0.686 RESID 157 (V): -1.915 0.178 0.085 -0.242 2.295 -0.352 RESID 158 (D): -2.098 -0.041 -0.710 0.945 -0.344 0.260 RESID 159 (E): 1.123 -0.234 -0.232 0.634 0.008 -0.064 RESID 160 (S): -1.177 -0.016 0.483 -0.696 0.436 -0.133 RESID 161 (C): 0.838 -0.223 1.680 1.451 -0.350 -0.025 RESID 162 (W): 4.364 -0.211 0.637 1.310 0.052 -0.572 RESID 163 (L): -1.523 -0.157 0.315 0.291 1.378 -0.319 RESID 164 (R): -1.652 -0.338 -0.452 0.513 0.303 -0.093 RESID 165 (M): -2.447 -0.017 0.649 -1.129 -0.906 0.223 RESID 166 (L): -2.048 -0.098 -0.446 1.168 1.332 -0.098 RESID 167 (P): ----- 0.042 -0.298 0.515 -0.728 ----- RESID 168 (Q): 0.498 0.533 1.622 -1.539 -0.123 0.024 RESID 169 (V): -5.064 0.281 1.136 -1.673 1.262 0.252 RESID 170 (L): -6.260 0.112 1.120 0.326 2.230 0.082 RESID 171 (T): -5.751 0.366 -0.574 -2.269 1.450 -0.361 RESID 172 (E): -1.675 -0.310 1.217 1.361 0.430 0.339 RESID 173 (E): -2.106 -0.106 0.225 1.188 -0.400 0.323 RESID 174 (A): -1.655 -0.166 0.511 -0.114 0.508 -0.372 RESID 175 (A): 1.810 -0.261 -0.271 0.264 2.728 -0.283 RESID 176 (N): -7.752 0.006 1.954 -3.177 -1.539 0.267 RESID 177 (S): -4.679 0.294 1.165 0.647 0.221 0.399 RESID 178 (E): -2.525 0.290 -0.551 0.168 0.078 0.263 RESID 179 (I): 0.315 0.203 -2.237 1.032 2.948 -0.859 RESID 180 (Y): -1.548 -0.026 -1.665 -0.330 0.010 -0.723 RESID 181 (R): -0.832 -0.137 0.675 -0.205 0.688 0.149 RESID 182 (K): 2.270 -0.045 0.513 0.308 0.513 0.247 RESID 183 (D): 2.118 -0.097 -0.222 0.991 -1.111 0.448 RESID 184 (D): 3.005 0.153 -0.396 0.285 -0.399 0.382 RESID 185 (A): 2.706 0.222 -1.533 -0.422 2.533 0.578 RESID 186 (L): -4.848 0.566 -0.095 -1.639 1.569 0.597 RESID 187 (W): -4.734 -0.183 -1.249 -0.545 -0.528 -0.573 RESID 188 (C): -3.934 0.232 -0.876 -1.307 0.294 -0.080 RESID 189 (R): -1.247 0.398 -0.061 -0.435 2.397 0.109 RESID 190 (V): 0.720 -0.162 1.788 1.420 0.828 -0.068 RESID 191 (T): 1.112 -0.127 -0.859 -0.229 -1.138 -0.184 RESID 192 (K): -0.802 0.066 -2.428 -0.304 0.638 -0.160 RESID 193 (V): -4.953 -0.149 0.459 1.585 -0.689 -0.308 RESID 194 (V): 0.751 -0.094 -1.840 -0.514 2.299 -0.375 RESID 195 (P): ----- -0.007 -0.181 -1.226 -0.071 ----- RESID 196 (S): -6.040 -0.938 0.546 0.894 -0.077 -0.369 RESID 197 (G): 2.418 ----- 0.481 0.269 ----- 0.136 RESID 198 (G): 2.363 ----- -0.656 1.554 ----- 1.133 RESID 199 (L): 1.646 0.069 0.441 1.478 -1.288 -0.254 RESID 200 (L): 3.421 0.147 0.164 0.661 0.829 -0.465 RESID 201 (Y): 0.367 -0.092 0.183 0.797 1.433 0.956 RESID 202 (V): 5.105 0.197 -2.332 -0.541 2.686 0.009 RESID 203 (R): -3.032 0.160 1.128 -0.458 2.074 -0.702 RESID 204 (L): -3.070 -0.093 -0.950 0.086 -2.061 -0.013 RESID 205 (V): -1.141 -0.052 0.273 0.610 1.264 -0.194 RESID 206 (T): -2.036 -0.211 0.320 1.116 -0.755 0.332 RESID 207 (E): -0.251 -0.146 ----- 0.344 0.565 -0.475 RESID 210 (G): ----- ----- 0.424 0.260 ----- ----- RESID 211 (A): 0.829 -0.060 ----- 0.032 -1.075 -0.119 RESID 219 (P): ----- -0.025 0.368 0.052 0.027 ----- RESID 220 (V): -3.239 0.161 -0.137 -1.297 0.683 -0.121 RESID 221 (E): 2.342 0.374 0.298 -1.911 1.011 -0.110 RESID 222 (P): ----- 0.011 1.048 0.994 0.306 ----- RESID 223 (G): -2.989 ----- 0.123 0.479 ----- 0.110 RESID 224 (G): -1.504 ----- -1.044 0.052 ----- -0.059 RESID 225 (L): 3.275 -0.625 1.202 0.606 -1.235 0.642 DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 102 Average Difference: 0.819 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 120 Average Difference: -0.002 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 110 Average Difference: 0.168 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 112 Average Difference: -0.113 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 102 Average Difference: -0.486 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 102 Average Difference: -0.062 +/- 0.413 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 120.829 0.860 RESID 101 (W): HA 4.939 4.939 4.917 0.022 RESID 101 (W): C 175.716 175.716 174.710 1.006 RESID 101 (W): CA 56.771 56.771 55.066 1.705 RESID 101 (W): CB 29.973 29.973 30.691 -0.718 RESID 101 (W): H 8.581 8.581 8.027 0.554 RESID 104 (P): HA 4.226 4.226 4.464 -0.238 RESID 104 (P): C 177.413 177.413 176.354 1.059 RESID 104 (P): CA 62.522 62.522 61.595 0.927 RESID 104 (P): CB 32.719 32.719 32.391 0.328 RESID 105 (E): N 119.946 119.946 119.511 0.435 RESID 105 (E): HA 4.149 4.149 4.192 -0.043 RESID 105 (E): C 177.649 177.649 177.032 0.617 RESID 105 (E): CA 58.786 58.786 58.084 0.702 RESID 105 (E): CB 29.973 29.973 29.392 0.581 RESID 105 (E): H 8.673 8.673 8.708 -0.035 RESID 106 (E): N 116.207 116.207 117.886 -1.679 RESID 106 (E): HA 4.052 4.052 4.297 -0.245 RESID 106 (E): C 174.918 174.918 175.312 -0.394 RESID 106 (E): CA 59.459 59.459 57.066 2.393 RESID 106 (E): CB 32.021 32.021 29.691 2.330 RESID 106 (E): H 9.385 9.385 8.604 0.781 RESID 107 (L): N 117.569 117.569 118.690 -1.121 RESID 107 (L): HA 5.163 5.163 5.035 0.128 RESID 107 (L): C 174.044 174.044 175.471 -1.427 RESID 107 (L): CA 52.618 52.618 53.637 -1.019 RESID 107 (L): CB 46.059 46.059 44.951 1.108 RESID 107 (L): H 7.713 7.713 7.355 0.358 RESID 108 (E): N 115.925 115.925 121.104 -5.179 RESID 108 (E): HA 4.045 4.045 4.772 -0.727 RESID 108 (E): C 173.046 173.046 174.028 -0.982 RESID 108 (E): CA 53.654 53.654 54.932 -1.278 RESID 108 (E): CB 32.770 32.770 33.856 -1.086 RESID 108 (E): H 8.756 8.756 8.967 -0.211 RESID 109 (L): N 123.332 123.332 128.464 -5.132 RESID 109 (L): HA 4.394 4.394 4.185 0.209 RESID 109 (L): C 175.840 175.840 175.100 0.740 RESID 109 (L): CA 52.430 52.430 53.866 -1.436 RESID 109 (L): CB 41.969 41.969 40.352 1.617 RESID 109 (L): H 7.578 7.578 8.244 -0.666 RESID 110 (A): N 128.901 128.901 130.810 -1.909 RESID 110 (A): HA 4.503 4.503 4.708 -0.205 RESID 110 (A): C 175.118 175.118 175.589 -0.471 RESID 110 (A): CA 50.489 50.489 50.113 0.376 RESID 110 (A): CB 21.980 21.980 22.290 -0.310 RESID 110 (A): H 8.682 8.682 8.892 -0.210 RESID 111 (L): N 121.899 121.899 123.906 -2.007 RESID 111 (L): HA 4.912 4.912 5.323 -0.411 RESID 111 (L): C 176.659 176.659 176.860 -0.201 RESID 111 (L): CA 53.987 53.987 53.599 0.388 RESID 111 (L): CB 44.021 44.021 43.213 0.808 RESID 111 (L): H 8.152 8.152 8.681 -0.529 RESID 112 (Q): N 124.125 124.125 125.043 -0.918 RESID 112 (Q): HA 4.516 4.516 4.502 0.014 RESID 112 (Q): C 175.433 175.433 175.415 0.018 RESID 112 (Q): CA 55.219 55.219 54.928 0.291 RESID 112 (Q): CB 31.022 31.022 29.998 1.024 RESID 112 (Q): H 8.824 8.824 8.647 0.177 RESID 113 (D): N 128.737 128.737 128.684 0.053 RESID 113 (D): HA 4.300 4.300 4.293 0.007 RESID 113 (D): C 176.072 176.072 175.886 0.186 RESID 113 (D): CA 55.627 55.627 55.437 0.190 RESID 113 (D): CB 39.773 39.773 39.903 -0.130 RESID 113 (D): H 9.515 9.515 9.226 0.289 RESID 114 (G): N 103.271 103.271 102.820 0.451 RESID 114 (G): C 173.692 173.692 174.102 -0.410 RESID 114 (G): CA 45.514 45.514 44.799 0.715 RESID 114 (G): H 8.530 8.530 8.279 0.251 RESID 115 (Q): N 119.635 119.635 121.568 -1.933 RESID 115 (Q): HA 4.649 4.649 4.215 0.434 RESID 115 (Q): C 175.094 175.094 175.633 -0.539 RESID 115 (Q): CA 53.785 53.785 55.256 -1.471 RESID 115 (Q): CB 31.045 31.045 29.281 1.764 RESID 115 (Q): H 7.842 7.842 7.894 -0.052 RESID 116 (R): N 124.694 124.694 125.899 -1.205 RESID 116 (R): HA 4.718 4.718 4.390 0.328 RESID 116 (R): C 175.702 175.702 175.532 0.170 RESID 116 (R): CA 56.621 56.621 55.698 0.923 RESID 116 (R): CB 30.348 30.348 29.451 0.897 RESID 116 (R): H 8.727 8.727 8.674 0.053 RESID 117 (C): N 121.704 121.704 121.774 -0.070 RESID 117 (C): HA 4.950 4.950 4.684 0.266 RESID 117 (C): C 171.624 171.624 173.156 -1.532 RESID 117 (C): CA 56.249 56.249 55.906 0.343 RESID 117 (C): CB 30.804 30.804 29.102 1.702 RESID 117 (C): H 8.893 8.893 9.031 -0.138 RESID 118 (V): N 120.210 120.210 126.641 -6.431 RESID 118 (V): HA 4.562 4.562 4.269 0.293 RESID 118 (V): C 174.374 174.374 175.619 -1.245 RESID 118 (V): CA 61.711 61.711 62.119 -0.408 RESID 118 (V): CB 33.294 33.294 31.257 2.037 RESID 118 (V): H 8.236 8.236 8.849 -0.613 RESID 119 (R): N 127.170 127.170 126.413 0.757 RESID 119 (R): HA 5.185 5.185 5.153 0.032 RESID 119 (R): C 174.449 174.449 174.761 -0.312 RESID 119 (R): CA 53.298 53.298 53.441 -0.143 RESID 119 (R): CB 35.028 35.028 34.036 0.992 RESID 119 (R): H 9.065 9.065 9.115 -0.050 RESID 120 (A): N 125.495 125.495 123.284 2.211 RESID 120 (A): HA 4.552 4.552 4.829 -0.277 RESID 120 (A): C 178.901 178.901 177.021 1.880 RESID 120 (A): CA 52.523 52.523 51.540 0.983 RESID 120 (A): CB 18.751 18.751 20.577 -1.826 RESID 120 (A): H 8.799 8.799 8.792 0.007 RESID 121 (R): N 125.858 125.858 124.728 1.130 RESID 121 (R): HA 4.170 4.170 4.279 -0.109 RESID 121 (R): C 175.255 175.255 175.946 -0.691 RESID 121 (R): CA 57.952 57.952 57.181 0.771 RESID 121 (R): CB 31.133 31.133 30.988 0.144 RESID 121 (R): H 9.321 9.321 8.858 0.463 RESID 122 (L): N 118.332 118.332 117.198 1.134 RESID 122 (L): HA 4.582 4.582 4.661 -0.079 RESID 122 (L): C 174.106 174.106 175.921 -1.815 RESID 122 (L): CA 53.163 53.163 53.318 -0.155 RESID 122 (L): CB 43.568 43.568 44.601 -1.033 RESID 122 (L): H 7.687 7.687 7.428 0.259 RESID 123 (S): N 112.317 112.317 116.527 -4.210 RESID 123 (S): HA 4.765 4.765 4.954 -0.189 RESID 123 (S): C 174.796 174.796 174.090 0.706 RESID 123 (S): CA 58.708 58.708 58.330 0.378 RESID 123 (S): CB 63.021 63.021 63.365 -0.344 RESID 123 (S): H 8.177 8.177 8.403 -0.226 RESID 124 (L): N 125.721 125.721 128.912 -3.191 RESID 124 (L): HA 4.740 4.740 4.473 0.267 RESID 124 (L): C 176.310 176.310 176.444 -0.134 RESID 124 (L): CA 53.137 53.137 54.233 -1.097 RESID 124 (L): CB 43.051 43.051 42.466 0.585 RESID 124 (L): H 9.345 9.345 8.603 0.742 RESID 125 (T): N 113.632 113.632 119.595 -5.963 RESID 125 (T): HA 4.234 4.234 4.279 -0.045 RESID 125 (T): C 173.231 173.231 173.688 -0.457 RESID 125 (T): CA 60.434 60.434 62.176 -1.742 RESID 125 (T): CB 70.534 70.534 69.640 0.894 RESID 125 (T): H 7.415 7.415 8.495 -1.080 RESID 126 (E): N 121.126 121.126 121.956 -0.830 RESID 126 (E): HA 3.449 3.449 4.242 -0.793 RESID 126 (E): C 177.541 177.541 177.639 -0.098 RESID 126 (E): CA 58.258 58.258 56.616 1.642 RESID 126 (E): CB 29.257 29.257 29.437 -0.180 RESID 126 (E): H 8.252 8.252 8.375 -0.123 RESID 127 (G): N 114.185 114.185 110.422 3.763 RESID 127 (G): C 174.618 174.618 173.457 1.161 RESID 127 (G): CA 44.839 44.839 45.062 -0.223 RESID 127 (G): H 8.747 8.747 9.176 -0.429 RESID 128 (L): N 125.575 125.575 122.018 3.557 RESID 128 (L): HA 4.002 4.002 4.643 -0.641 RESID 128 (L): C 175.097 175.097 174.870 0.227 RESID 128 (L): CA 56.743 56.743 54.025 2.718 RESID 128 (L): CB 41.777 41.777 43.601 -1.824 RESID 128 (L): H 7.386 7.386 7.397 -0.011 RESID 129 (S): N 117.876 117.876 119.611 -1.735 RESID 129 (S): HA 5.632 5.632 5.421 0.211 RESID 129 (S): C 172.463 172.463 173.554 -1.091 RESID 129 (S): CA 56.679 56.679 56.279 0.400 RESID 129 (S): CB 67.201 67.201 65.009 2.192 RESID 129 (S): H 7.844 7.844 8.245 -0.401 RESID 130 (W): N 121.053 121.053 124.706 -3.653 RESID 130 (W): HA 5.277 5.277 4.912 0.365 RESID 130 (W): C 173.949 173.949 176.262 -2.313 RESID 130 (W): CA 58.001 58.001 56.887 1.114 RESID 130 (W): CB 32.937 32.937 31.697 1.240 RESID 130 (W): H 9.715 9.715 9.056 0.659 RESID 131 (G): N 109.234 109.234 108.239 0.995 RESID 131 (G): C 169.780 169.780 171.969 -2.189 RESID 131 (G): CA 43.517 43.517 43.523 -0.006 RESID 131 (G): H 8.040 8.040 8.511 -0.471 RESID 132 (P): HA 2.708 2.708 3.483 -0.775 RESID 132 (P): C 175.245 175.245 175.223 0.022 RESID 132 (P): CA 60.742 60.742 61.410 -0.668 RESID 132 (P): CB 35.037 35.037 31.273 3.764 RESID 133 (F): N 118.611 118.611 123.015 -4.404 RESID 133 (F): HA 4.556 4.556 4.373 0.183 RESID 133 (F): C 174.561 174.561 174.573 -0.012 RESID 133 (F): CA 55.647 55.647 56.249 -0.602 RESID 133 (F): CB 41.031 41.031 42.368 -1.337 RESID 133 (F): H 8.854 8.854 8.442 0.412 RESID 134 (Y): N 122.925 122.925 119.464 3.461 RESID 134 (Y): HA 4.753 4.753 4.689 0.064 RESID 134 (Y): C 175.261 175.261 175.943 -0.682 RESID 134 (Y): CA 58.290 58.290 57.276 1.014 RESID 134 (Y): CB 38.154 38.154 39.295 -1.141 RESID 134 (Y): H 8.735 8.735 8.501 0.234 RESID 135 (G): N 111.845 111.845 110.935 0.910 RESID 135 (G): C 171.876 171.876 172.676 -0.800 RESID 135 (G): CA 44.964 44.964 45.346 -0.382 RESID 135 (G): H 7.892 7.892 8.258 -0.366 RESID 136 (S): N 111.553 111.553 116.077 -4.524 RESID 136 (S): HA 4.603 4.603 4.873 -0.270 RESID 136 (S): C 171.887 171.887 172.956 -1.069 RESID 136 (S): CA 57.276 57.276 57.607 -0.331 RESID 136 (S): CB 65.882 65.882 66.368 -0.486 RESID 136 (S): H 8.719 8.719 8.269 0.450 RESID 137 (I): N 122.010 122.010 125.786 -3.776 RESID 137 (I): HA 4.559 4.559 4.610 -0.051 RESID 137 (I): C 175.751 175.751 174.864 0.887 RESID 137 (I): CA 60.788 60.788 60.593 0.195 RESID 137 (I): CB 39.372 39.372 39.397 -0.025 RESID 137 (I): H 8.609 8.609 8.785 -0.176 RESID 138 (Q): N 127.192 127.192 130.150 -2.958 RESID 138 (Q): HA 4.686 4.686 4.420 0.266 RESID 138 (Q): C 175.218 175.218 175.189 0.029 RESID 138 (Q): CA 54.394 54.394 54.557 -0.163 RESID 138 (Q): CB 31.463 31.463 28.748 2.715 RESID 138 (Q): H 8.897 8.897 8.427 0.470 RESID 139 (T): N 118.272 118.272 123.347 -5.075 RESID 139 (T): HA 4.822 4.822 4.236 0.586 RESID 139 (T): C 174.453 174.453 175.425 -0.972 RESID 139 (T): CA 61.273 61.273 64.738 -3.465 RESID 139 (T): CB 69.879 69.879 69.287 0.592 RESID 139 (T): H 8.614 8.614 8.240 0.374 RESID 140 (R): N 125.609 125.609 126.111 -0.502 RESID 140 (R): HA 4.368 4.368 3.717 0.651 RESID 140 (R): C 175.791 175.791 175.830 -0.039 RESID 140 (R): CA 56.130 56.130 58.696 -2.566 RESID 140 (R): CB 31.394 31.394 29.424 1.970 RESID 140 (R): H 8.427 8.427 8.911 -0.484 RESID 141 (A): N 126.259 126.259 121.119 5.140 RESID 141 (A): HA 4.321 4.321 3.978 0.343 RESID 141 (A): C 177.438 177.438 176.413 1.025 RESID 141 (A): CA 52.549 52.549 52.505 0.044 RESID 141 (A): CB 19.065 19.065 17.867 1.198 RESID 141 (A): H 8.514 8.514 8.030 0.484 RESID 142 (L): N 121.708 121.708 117.560 4.148 RESID 142 (L): HA 4.366 4.366 4.186 0.180 RESID 142 (L): C 177.090 177.090 175.902 1.188 RESID 142 (L): CA 54.990 54.990 55.241 -0.251 RESID 142 (L): CB 42.582 42.582 43.052 -0.470 RESID 142 (L): H 8.197 8.197 7.691 0.506 RESID 143 (S): N 118.236 118.236 119.231 -0.995 RESID 143 (S): HA 4.845 4.845 4.855 -0.010 RESID 143 (S): C 173.493 173.493 173.119 0.374 RESID 143 (S): CA 55.931 55.931 55.842 0.089 RESID 143 (S): CB 64.046 64.046 63.648 0.398 RESID 143 (S): H 8.418 8.418 8.758 -0.340 RESID 144 (P): HA 4.425 4.425 4.593 -0.168 RESID 144 (P): C 177.228 177.228 176.864 0.364 RESID 144 (P): CA 64.026 64.026 63.961 0.065 RESID 144 (P): CB 32.005 32.005 32.374 -0.369 RESID 145 (E): N 118.249 118.249 118.231 0.018 RESID 145 (E): HA 4.264 4.264 4.364 -0.100 RESID 145 (E): C 176.258 176.258 176.259 -0.001 RESID 145 (E): CA 57.105 57.105 56.888 0.217 RESID 145 (E): CB 29.558 29.558 29.993 -0.435 RESID 145 (E): H 8.479 8.479 8.620 -0.141 RESID 146 (R): N 119.556 119.556 119.854 -0.298 RESID 146 (R): HA 4.357 4.357 4.464 -0.107 RESID 146 (R): C 175.537 175.537 176.049 -0.512 RESID 146 (R): CA 55.963 55.963 55.364 0.599 RESID 146 (R): CB 29.289 29.289 31.081 -1.792 RESID 146 (R): H 7.814 7.814 8.053 -0.239 RESID 149 (P): HA 4.467 4.467 4.401 0.066 RESID 149 (P): C 177.074 177.074 176.351 0.723 RESID 149 (P): CA 63.412 63.412 63.009 0.403 RESID 149 (P): CB 32.238 32.238 32.202 0.036 RESID 150 (G): N 108.783 108.783 107.220 1.563 RESID 150 (G): C 171.221 171.221 172.400 -1.179 RESID 150 (G): CA 44.560 44.560 44.631 -0.071 RESID 150 (G): H 8.139 8.139 7.694 0.445 RESID 151 (P): HA 4.481 4.481 4.427 0.054 RESID 151 (P): C 176.909 176.909 175.820 1.089 RESID 151 (P): CA 62.663 62.663 62.594 0.068 RESID 151 (P): CB 32.428 32.428 31.197 1.231 RESID 152 (A): N 124.176 124.176 128.125 -3.949 RESID 152 (A): HA 4.250 4.250 4.117 0.134 RESID 152 (A): C 177.242 177.242 177.412 -0.170 RESID 152 (A): CA 53.534 53.534 53.955 -0.421 RESID 152 (A): CB 19.332 19.332 19.586 -0.254 RESID 152 (A): H 8.638 8.638 8.145 0.493 RESID 153 (V): N 116.171 116.171 119.227 -3.056 RESID 153 (V): HA 4.906 4.906 4.267 0.639 RESID 153 (V): C 175.243 175.243 175.435 -0.192 RESID 153 (V): CA 60.323 60.323 62.597 -2.274 RESID 153 (V): CB 34.073 34.073 31.688 2.385 RESID 153 (V): H 7.655 7.655 7.571 0.084 RESID 154 (T): N 117.976 117.976 124.148 -6.172 RESID 154 (T): HA 4.547 4.547 4.586 -0.039 RESID 154 (T): C 172.201 172.201 172.911 -0.710 RESID 154 (T): CA 60.572 60.572 61.193 -0.621 RESID 154 (T): CB 71.880 71.880 71.314 0.566 RESID 154 (T): H 8.834 8.834 8.050 0.784 RESID 155 (L): N 125.573 125.573 124.783 0.790 RESID 155 (L): HA 4.435 4.435 4.930 -0.495 RESID 155 (L): C 174.919 174.919 176.767 -1.848 RESID 155 (L): CA 54.200 54.200 54.282 -0.082 RESID 155 (L): CB 43.344 43.344 40.956 2.388 RESID 155 (L): H 8.725 8.725 8.746 -0.021 RESID 156 (M): N 129.631 129.631 125.458 4.173 RESID 156 (M): HA 4.831 4.831 4.573 0.258 RESID 156 (M): C 174.332 174.332 175.240 -0.908 RESID 156 (M): CA 54.277 54.277 55.905 -1.628 RESID 156 (M): CB 30.842 30.842 30.543 0.299 RESID 156 (M): H 9.046 9.046 9.133 -0.087 RESID 157 (V): N 114.943 114.943 117.169 -2.226 RESID 157 (V): HA 4.781 4.781 4.628 0.153 RESID 157 (V): C 175.150 175.150 175.017 0.133 RESID 157 (V): CA 58.419 58.419 58.787 -0.368 RESID 157 (V): CB 36.266 36.266 34.867 1.399 RESID 157 (V): H 7.392 7.392 7.787 -0.395 RESID 158 (D): N 121.797 121.797 122.798 -1.001 RESID 158 (D): HA 4.490 4.490 4.465 0.025 RESID 158 (D): C 177.393 177.393 177.507 -0.114 RESID 158 (D): CA 55.171 55.171 55.920 -0.749 RESID 158 (D): CB 42.484 42.484 41.228 1.256 RESID 158 (D): H 8.917 8.917 8.809 0.108 RESID 159 (E): N 122.457 122.457 122.043 0.414 RESID 159 (E): HA 3.867 3.867 4.094 -0.227 RESID 159 (E): C 177.007 177.007 176.760 0.247 RESID 159 (E): CA 59.472 59.472 58.344 1.128 RESID 159 (E): CB 29.512 29.512 29.764 -0.252 RESID 159 (E): H 8.778 8.778 8.803 -0.025 RESID 160 (S): N 111.958 111.958 113.056 -1.098 RESID 160 (S): HA 4.369 4.369 4.384 -0.015 RESID 160 (S): C 174.257 174.257 174.035 0.222 RESID 160 (S): CA 58.486 58.486 59.213 -0.727 RESID 160 (S): CB 63.796 63.796 63.577 0.220 RESID 160 (S): H 8.346 8.346 7.978 0.368 RESID 161 (C): N 124.230 124.230 122.538 1.692 RESID 161 (C): HA 4.325 4.325 4.332 -0.007 RESID 161 (C): C 177.266 177.266 176.622 0.644 RESID 161 (C): CA 59.255 59.255 59.598 -0.343 RESID 161 (C): CB 27.776 27.776 29.428 -1.653 RESID 161 (C): H 7.860 7.860 7.723 0.137 RESID 162 (W): N 132.216 132.216 127.972 4.244 RESID 162 (W): HA 4.261 4.261 4.501 -0.240 RESID 162 (W): C 176.655 176.655 176.241 0.414 RESID 162 (W): CA 59.570 59.570 58.079 1.491 RESID 162 (W): CB 27.763 27.763 27.649 0.114 RESID 162 (W): H 8.297 8.297 8.726 -0.429 RESID 163 (L): N 118.647 118.647 119.743 -1.096 RESID 163 (L): HA 3.156 3.156 3.386 -0.230 RESID 163 (L): C 179.052 179.052 178.022 1.030 RESID 163 (L): CA 56.800 56.800 56.583 0.217 RESID 163 (L): CB 41.697 41.697 40.565 1.132 RESID 163 (L): H 6.557 6.557 6.587 -0.030 RESID 164 (R): N 114.192 114.192 114.430 -0.238 RESID 164 (R): HA 3.842 3.842 4.353 -0.511 RESID 164 (R): C 176.507 176.507 176.739 -0.232 RESID 164 (R): CA 58.043 58.043 56.714 1.329 RESID 164 (R): CB 30.289 30.289 30.506 -0.217 RESID 164 (R): H 7.380 7.380 7.345 0.035 RESID 165 (M): N 115.197 115.197 118.159 -2.962 RESID 165 (M): HA 4.394 4.394 4.563 -0.169 RESID 165 (M): C 176.330 176.330 175.946 0.384 RESID 165 (M): CA 55.206 55.206 54.589 0.617 RESID 165 (M): CB 33.038 33.038 33.688 -0.650 RESID 165 (M): H 7.893 7.893 7.506 0.387 RESID 166 (L): N 118.629 118.629 120.743 -2.114 RESID 166 (L): HA 4.432 4.432 4.562 -0.130 RESID 166 (L): C 174.419 174.419 174.594 -0.175 RESID 166 (L): CA 52.573 52.573 52.160 0.413 RESID 166 (L): CB 42.127 42.127 42.089 0.038 RESID 166 (L): H 6.970 6.970 7.129 -0.159 RESID 167 (P): HA 4.540 4.540 4.483 0.057 RESID 167 (P): C 175.900 175.900 176.326 -0.426 RESID 167 (P): CA 63.100 63.100 62.323 0.777 RESID 167 (P): CB 31.647 31.647 32.252 -0.605 RESID 168 (Q): N 122.538 122.538 122.878 -0.340 RESID 168 (Q): HA 5.512 5.512 4.955 0.557 RESID 168 (Q): C 177.666 177.666 175.690 1.976 RESID 168 (Q): CA 54.104 54.104 56.089 -1.985 RESID 168 (Q): CB 29.767 29.767 30.051 -0.284 RESID 168 (Q): H 8.520 8.520 8.681 -0.161 RESID 169 (V): N 116.078 116.078 117.629 -1.551 RESID 169 (V): HA 4.859 4.859 4.606 0.253 RESID 169 (V): C 176.343 176.343 174.839 1.504 RESID 169 (V): CA 58.940 58.940 59.632 -0.692 RESID 169 (V): CB 34.611 34.611 34.577 0.034 RESID 169 (V): H 9.070 9.070 8.716 0.354 RESID 170 (L): N 118.127 118.127 116.828 1.299 RESID 170 (L): HA 4.592 4.592 4.810 -0.218 RESID 170 (L): C 178.106 178.106 176.596 1.510 RESID 170 (L): CA 55.888 55.888 55.477 0.411 RESID 170 (L): CB 43.934 43.934 41.612 2.321 RESID 170 (L): H 8.616 8.616 8.241 0.375 RESID 171 (T): N 106.822 106.822 111.492 -4.670 RESID 171 (T): HA 4.795 4.795 4.473 0.322 RESID 171 (T): C 174.293 174.293 175.643 -1.350 RESID 171 (T): CA 58.935 58.935 60.788 -1.853 RESID 171 (T): CB 71.215 71.215 70.016 1.199 RESID 171 (T): H 7.224 7.224 7.653 -0.429 RESID 172 (E): N 121.961 121.961 125.135 -3.174 RESID 172 (E): HA 3.836 3.836 4.097 -0.261 RESID 172 (E): C 178.898 178.898 177.282 1.616 RESID 172 (E): CA 59.547 59.547 58.837 0.710 RESID 172 (E): CB 29.759 29.759 28.759 1.000 RESID 172 (E): H 9.059 9.059 8.973 0.086 RESID 173 (E): N 117.271 117.271 118.229 -0.958 RESID 173 (E): HA 3.977 3.977 4.139 -0.162 RESID 173 (E): C 177.243 177.243 177.366 -0.123 RESID 173 (E): CA 59.538 59.538 58.085 1.453 RESID 173 (E): CB 29.077 29.077 29.086 -0.009 RESID 173 (E): H 8.683 8.683 8.570 0.113 RESID 174 (A): N 118.548 118.548 120.977 -2.429 RESID 174 (A): HA 4.151 4.151 4.362 -0.211 RESID 174 (A): C 177.191 177.191 177.513 -0.322 RESID 174 (A): CA 52.406 52.406 52.449 -0.043 RESID 174 (A): CB 19.554 19.554 19.702 -0.148 RESID 174 (A): H 7.246 7.246 7.320 -0.074 RESID 175 (A): N 121.587 121.587 121.766 -0.179 RESID 175 (A): HA 4.277 4.277 4.665 -0.388 RESID 175 (A): C 176.928 176.928 176.906 0.022 RESID 175 (A): CA 51.969 51.969 51.464 0.505 RESID 175 (A): CB 21.709 21.709 18.224 3.485 RESID 175 (A): H 7.251 7.251 7.987 -0.736 RESID 176 (N): N 115.090 115.090 120.678 -5.588 RESID 176 (N): HA 4.831 4.831 4.737 0.094 RESID 176 (N): C 176.966 176.966 175.281 1.685 RESID 176 (N): CA 51.821 51.821 53.396 -1.575 RESID 176 (N): CB 38.915 38.915 39.619 -0.704 RESID 176 (N): H 8.906 8.906 8.364 0.542 RESID 177 (S): N 108.922 108.922 116.082 -7.160 RESID 177 (S): HA 5.768 5.768 5.563 0.205 RESID 177 (S): C 174.000 174.000 172.898 1.102 RESID 177 (S): CA 57.727 57.727 57.922 -0.195 RESID 177 (S): CB 66.424 66.424 65.815 0.609 RESID 177 (S): H 8.233 8.233 7.712 0.521 RESID 178 (E): N 119.202 119.202 124.149 -4.947 RESID 178 (E): HA 5.781 5.781 5.513 0.268 RESID 178 (E): C 174.864 174.864 175.427 -0.563 RESID 178 (E): CA 54.313 54.313 54.042 0.271 RESID 178 (E): CB 33.502 33.502 33.432 0.070 RESID 178 (E): H 9.621 9.621 9.481 0.140 RESID 179 (I): N 122.055 122.055 121.026 1.029 RESID 179 (I): HA 5.569 5.569 5.303 0.266 RESID 179 (I): C 173.122 173.122 175.338 -2.216 RESID 179 (I): CA 59.640 59.640 58.785 0.855 RESID 179 (I): CB 40.847 40.847 38.092 2.755 RESID 179 (I): H 8.330 8.330 9.073 -0.743 RESID 180 (Y): N 122.320 122.320 126.039 -3.719 RESID 180 (Y): HA 5.146 5.146 5.247 -0.101 RESID 180 (Y): C 171.960 171.960 173.123 -1.163 RESID 180 (Y): CA 54.643 54.643 55.371 -0.728 RESID 180 (Y): CB 41.379 41.379 40.895 0.484 RESID 180 (Y): H 8.485 8.485 9.530 -1.045 RESID 181 (R): N 121.212 121.212 119.098 2.114 RESID 181 (R): HA 5.237 5.237 5.491 -0.254 RESID 181 (R): C 176.254 176.254 175.292 0.962 RESID 181 (R): CA 54.638 54.638 54.268 0.370 RESID 181 (R): CB 32.537 32.537 33.734 -1.197 RESID 181 (R): H 8.982 8.982 8.819 0.163 RESID 182 (K): N 127.593 127.593 123.436 4.157 RESID 182 (K): HA 4.527 4.527 4.505 0.022 RESID 182 (K): C 175.574 175.574 174.867 0.707 RESID 182 (K): CA 56.775 56.775 56.407 0.368 RESID 182 (K): CB 35.250 35.250 34.894 0.356 RESID 182 (K): H 9.295 9.295 9.165 0.130 RESID 183 (D): N 127.652 127.652 124.925 2.727 RESID 183 (D): HA 4.284 4.284 4.464 -0.180 RESID 183 (D): C 175.070 175.070 175.172 -0.102 RESID 183 (D): CA 56.480 56.480 55.793 0.687 RESID 183 (D): CB 39.068 39.068 39.844 -0.776 RESID 183 (D): H 9.479 9.479 8.805 0.674 RESID 184 (D): N 115.373 115.373 112.839 2.534 RESID 184 (D): HA 4.449 4.449 4.334 0.115 RESID 184 (D): C 174.163 174.163 174.413 -0.250 RESID 184 (D): CA 55.076 55.076 54.761 0.314 RESID 184 (D): CB 40.167 40.167 40.605 -0.438 RESID 184 (D): H 8.835 8.835 8.540 0.295 RESID 185 (A): N 121.204 121.204 117.269 3.935 RESID 185 (A): HA 4.736 4.736 4.869 -0.133 RESID 185 (A): C 174.769 174.769 175.474 -0.705 RESID 185 (A): CA 50.953 50.953 50.699 0.254 RESID 185 (A): CB 23.287 23.287 22.230 1.057 RESID 185 (A): H 7.907 7.907 7.582 0.325 RESID 186 (L): N 116.380 116.380 119.379 -2.999 RESID 186 (L): HA 5.202 5.202 5.201 0.001 RESID 186 (L): C 175.730 175.730 176.117 -0.387 RESID 186 (L): CA 53.001 53.001 53.849 -0.848 RESID 186 (L): CB 44.217 44.217 43.481 0.736 RESID 186 (L): H 8.700 8.700 8.674 0.026 RESID 187 (W): N 119.386 119.386 121.320 -1.934 RESID 187 (W): HA 4.899 4.899 5.035 -0.136 RESID 187 (W): C 173.711 173.711 174.957 -1.246 RESID 187 (W): CA 55.619 55.619 56.346 -0.728 RESID 187 (W): CB 32.305 32.305 33.102 -0.797 RESID 187 (W): H 8.502 8.502 9.144 -0.642 RESID 188 (C): N 120.281 120.281 121.255 -0.974 RESID 188 (C): HA 5.980 5.980 6.013 -0.033 RESID 188 (C): C 173.044 173.044 175.094 -2.050 RESID 188 (C): CA 55.965 55.965 56.861 -0.896 RESID 188 (C): CB 30.255 30.255 29.805 0.450 RESID 188 (C): H 9.296 9.296 9.535 -0.239 RESID 189 (R): N 127.412 127.412 128.890 -1.478 RESID 189 (R): HA 5.763 5.763 5.077 0.686 RESID 189 (R): C 174.909 174.909 175.189 -0.280 RESID 189 (R): CA 53.595 53.595 54.997 -1.402 RESID 189 (R): CB 35.422 35.422 33.017 2.405 RESID 189 (R): H 9.656 9.656 9.604 0.052 RESID 190 (V): N 126.214 126.214 124.376 1.838 RESID 190 (V): HA 4.385 4.385 4.652 -0.267 RESID 190 (V): C 178.228 178.228 176.228 2.000 RESID 190 (V): CA 63.620 63.620 62.041 1.579 RESID 190 (V): CB 32.536 32.536 30.381 2.155 RESID 190 (V): H 9.007 9.007 9.037 -0.030 RESID 191 (T): N 120.028 120.028 122.604 -2.576 RESID 191 (T): HA 4.405 4.405 4.254 0.151 RESID 191 (T): C 174.280 174.280 174.430 -0.150 RESID 191 (T): CA 62.039 62.039 64.071 -2.032 RESID 191 (T): CB 68.849 68.849 69.016 -0.167 RESID 191 (T): H 8.978 8.978 8.858 0.120 RESID 192 (K): N 121.245 121.245 120.183 1.062 RESID 192 (K): HA 4.611 4.611 4.510 0.101 RESID 192 (K): C 172.664 172.664 175.152 -2.488 RESID 192 (K): CA 54.687 54.687 54.910 -0.223 RESID 192 (K): CB 36.283 36.283 35.593 0.690 RESID 192 (K): H 7.601 7.601 7.606 -0.005 RESID 193 (V): N 116.146 116.146 122.593 -6.447 RESID 193 (V): HA 4.072 4.072 4.220 -0.148 RESID 193 (V): C 177.044 177.044 176.944 0.100 RESID 193 (V): CA 63.908 63.908 63.897 0.011 RESID 193 (V): CB 31.718 31.718 31.881 -0.163 RESID 193 (V): H 8.041 8.041 8.357 -0.316 RESID 194 (V): N 129.003 129.003 128.690 0.313 RESID 194 (V): HA 4.651 4.651 4.731 -0.080 RESID 194 (V): C 173.263 173.263 173.447 -0.184 RESID 194 (V): CA 58.747 58.747 58.181 0.566 RESID 194 (V): CB 34.609 34.609 35.477 -0.868 RESID 194 (V): H 8.061 8.061 8.524 -0.463 RESID 195 (P): HA 4.498 4.498 4.727 -0.229 RESID 195 (P): C 175.914 175.914 176.105 -0.191 RESID 195 (P): CA 61.990 61.990 61.976 0.014 RESID 195 (P): CB 32.148 32.148 32.181 -0.033 RESID 196 (S): N 114.004 114.004 117.841 -3.837 RESID 196 (S): HA 3.441 3.441 4.184 -0.743 RESID 196 (S): C 176.302 176.302 175.474 0.828 RESID 196 (S): CA 60.396 60.396 59.537 0.859 RESID 196 (S): CB 62.734 62.734 62.588 0.146 RESID 196 (S): H 8.192 8.192 8.486 -0.294 RESID 197 (G): N 116.467 116.467 115.195 1.272 RESID 197 (G): C 174.257 174.257 174.288 -0.031 RESID 197 (G): CA 45.198 45.198 44.877 0.321 RESID 197 (G): H 8.741 8.741 9.084 -0.343 RESID 198 (G): N 109.849 109.849 108.880 0.969 RESID 198 (G): C 172.252 172.252 173.196 -0.944 RESID 198 (G): CA 44.867 44.867 44.049 0.818 RESID 198 (G): H 8.863 8.863 7.971 0.892 RESID 199 (L): N 121.635 121.635 121.551 0.084 RESID 199 (L): HA 4.696 4.696 5.110 -0.414 RESID 199 (L): C 177.634 177.634 176.977 0.657 RESID 199 (L): CA 55.030 55.030 54.189 0.841 RESID 199 (L): CB 42.253 42.253 43.431 -1.178 RESID 199 (L): H 8.058 8.058 8.253 -0.195 RESID 200 (L): N 121.810 121.810 115.604 6.206 RESID 200 (L): HA 4.930 4.930 4.911 0.019 RESID 200 (L): C 175.286 175.286 174.484 0.802 RESID 200 (L): CA 54.772 54.772 53.356 1.416 RESID 200 (L): CB 44.270 44.270 45.205 -0.935 RESID 200 (L): H 7.405 7.405 7.506 -0.101 RESID 201 (Y): N 119.080 119.080 116.755 2.325 RESID 201 (Y): HA 4.757 4.757 4.943 -0.186 RESID 201 (Y): C 175.450 175.450 174.304 1.146 RESID 201 (Y): CA 57.667 57.667 56.767 0.900 RESID 201 (Y): CB 42.420 42.420 42.262 0.158 RESID 201 (Y): H 9.097 9.097 8.017 1.080 RESID 202 (V): N 126.404 126.404 121.280 5.124 RESID 202 (V): HA 5.288 5.288 5.183 0.105 RESID 202 (V): C 172.002 172.002 174.294 -2.292 RESID 202 (V): CA 58.901 58.901 59.811 -0.910 RESID 202 (V): CB 36.842 36.842 34.554 2.288 RESID 202 (V): H 9.190 9.190 8.996 0.194 RESID 203 (R): N 126.705 126.705 128.704 -1.999 RESID 203 (R): HA 5.182 5.182 4.906 0.276 RESID 203 (R): C 175.399 175.399 174.449 0.950 RESID 203 (R): CA 53.671 53.671 54.143 -0.472 RESID 203 (R): CB 34.863 34.863 34.115 0.748 RESID 203 (R): H 8.172 8.172 8.912 -0.740 RESID 204 (L): N 124.736 124.736 123.572 1.164 RESID 204 (L): HA 4.597 4.597 4.945 -0.348 RESID 204 (L): C 175.703 175.703 176.491 -0.788 RESID 204 (L): CA 54.272 54.272 53.579 0.693 RESID 204 (L): CB 40.785 40.785 44.808 -4.023 RESID 204 (L): H 8.779 8.779 8.562 0.217 RESID 205 (V): N 126.242 126.242 122.779 3.463 RESID 205 (V): HA 4.100 4.100 4.034 0.066 RESID 205 (V): C 175.724 175.724 175.513 0.211 RESID 205 (V): CA 63.105 63.105 63.738 -0.633 RESID 205 (V): CB 32.380 32.380 32.324 0.056 RESID 205 (V): H 8.847 8.847 8.649 0.198 RESID 206 (T): N 117.425 117.425 120.338 -2.913 RESID 206 (T): HA 4.357 4.357 4.135 0.222 RESID 206 (T): C 174.554 174.554 173.238 1.316 RESID 206 (T): CA 61.378 61.378 63.111 -1.733 RESID 206 (T): CB 69.877 69.877 69.035 0.842 RESID 206 (T): H 8.152 8.152 8.313 -0.161 RESID 207 (E): N 123.543 123.543 121.931 1.612 RESID 207 (E): HA 4.426 4.426 4.482 -0.056 RESID 207 (E): CA 54.564 54.564 53.616 0.948 RESID 207 (E): CB 29.469 29.469 29.611 -0.142 RESID 207 (E): H 8.205 8.205 8.456 -0.251 RESID 210 (G): C 173.289 173.289 173.110 0.179 RESID 210 (G): CA 45.022 45.022 44.960 0.062 RESID 211 (A): N 125.193 125.193 123.446 1.747 RESID 211 (A): HA 4.591 4.591 4.683 -0.092 RESID 211 (A): CA 50.442 50.442 51.114 -0.672 RESID 211 (A): CB 18.119 18.119 19.879 -1.760 RESID 211 (A): H 8.108 8.108 8.125 -0.017 RESID 219 (P): HA 4.438 4.438 4.386 0.052 RESID 219 (P): C 176.795 176.795 176.023 0.772 RESID 219 (P): CA 62.941 62.941 63.040 -0.099 RESID 219 (P): CB 31.968 31.968 31.878 0.090 RESID 220 (V): N 120.453 120.453 125.538 -5.085 RESID 220 (V): HA 4.106 4.106 4.128 -0.022 RESID 220 (V): C 175.889 175.889 175.970 -0.081 RESID 220 (V): CA 62.035 62.035 61.676 0.359 RESID 220 (V): CB 32.842 32.842 32.359 0.483 RESID 220 (V): H 8.188 8.188 8.257 -0.069 RESID 221 (E): N 126.286 126.286 129.116 -2.830 RESID 221 (E): HA 4.624 4.624 4.513 0.111 RESID 221 (E): C 174.647 174.647 175.020 -0.373 RESID 221 (E): CA 54.194 54.194 54.188 0.006 RESID 221 (E): CB 29.494 29.494 29.388 0.106 RESID 221 (E): H 8.473 8.473 8.488 -0.015 RESID 222 (P): HA 4.399 4.399 4.446 -0.047 RESID 222 (P): C 177.800 177.800 176.805 0.995 RESID 222 (P): CA 63.817 63.817 63.090 0.727 RESID 222 (P): CB 31.940 31.940 32.487 -0.547 RESID 223 (G): N 109.659 109.659 110.684 -1.025 RESID 223 (G): C 174.876 174.876 175.299 -0.423 RESID 223 (G): CA 45.329 45.329 45.202 0.127 RESID 223 (G): H 8.537 8.537 8.518 0.019 RESID 224 (G): N 108.910 108.910 109.269 -0.359 RESID 224 (G): C 173.972 173.972 175.553 -1.581 RESID 224 (G): CA 45.186 45.186 46.192 -1.006 RESID 224 (G): H 8.257 8.257 8.350 -0.093 RESID 225 (L): N 121.779 121.779 124.004 -2.225 RESID 225 (L): HA 4.362 4.362 4.380 -0.018 RESID 225 (L): C 176.883 176.883 177.966 -1.083 RESID 225 (L): CA 54.765 54.765 56.651 -1.886 RESID 225 (L): CB 42.492 42.492 42.155 0.337 RESID 225 (L): H 8.109 8.109 7.923 0.186 N HA C CA CB H RESID 104 (P): ----- -0.238 1.059 0.927 0.328 ----- RESID 105 (E): 0.435 -0.043 0.617 0.702 0.581 -0.035 RESID 106 (E): -1.679 -0.245 -0.394 2.393 2.330 0.781 RESID 107 (L): -1.121 0.128 -1.427 -1.019 1.108 0.358 RESID 108 (E): -5.179 -0.727 -0.982 -1.278 -1.086 -0.211 RESID 109 (L): -5.132 0.209 0.740 -1.436 1.617 -0.666 RESID 110 (A): -1.909 -0.205 -0.471 0.376 -0.310 -0.210 RESID 111 (L): -2.007 -0.411 -0.201 0.388 0.808 -0.529 RESID 112 (Q): -0.918 0.014 0.018 0.291 1.024 0.177 RESID 113 (D): 0.053 0.007 0.186 0.190 -0.130 0.289 RESID 114 (G): 0.451 ----- -0.410 0.715 ----- 0.251 RESID 115 (Q): -1.933 0.434 -0.539 -1.471 1.764 -0.052 RESID 116 (R): -1.205 0.328 0.170 0.923 0.897 0.053 RESID 117 (C): -0.070 0.266 -1.532 0.343 1.702 -0.138 RESID 118 (V): -6.431 0.293 -1.245 -0.408 2.037 -0.613 RESID 119 (R): 0.757 0.032 -0.312 -0.143 0.992 -0.050 RESID 120 (A): 2.211 -0.277 1.880 0.983 -1.826 0.007 RESID 121 (R): 1.130 -0.109 -0.691 0.771 0.144 0.463 RESID 122 (L): 1.134 -0.079 -1.815 -0.155 -1.033 0.259 RESID 123 (S): -4.210 -0.189 0.706 0.378 -0.344 -0.226 RESID 124 (L): -3.191 0.267 -0.134 -1.097 0.585 0.742 RESID 125 (T): -5.963 -0.045 -0.457 -1.742 0.894 -1.080 RESID 126 (E): -0.830 -0.793 -0.098 1.642 -0.180 -0.123 RESID 127 (G): 3.763 ----- 1.161 -0.223 ----- -0.429 RESID 128 (L): 3.557 -0.641 0.227 2.718 -1.824 -0.011 RESID 129 (S): -1.735 0.211 -1.091 0.400 2.192 -0.401 RESID 130 (W): -3.653 0.365 -2.313 1.114 1.240 0.659 RESID 131 (G): 0.995 ----- -2.189 -0.006 ----- -0.471 RESID 132 (P): ----- -0.775 0.022 -0.668 3.764 ----- RESID 133 (F): -4.404 0.183 -0.012 -0.602 -1.337 0.412 RESID 134 (Y): 3.461 0.064 -0.682 1.014 -1.141 0.234 RESID 135 (G): 0.910 ----- -0.800 -0.382 ----- -0.366 RESID 136 (S): -4.524 -0.270 -1.069 -0.331 -0.486 0.450 RESID 137 (I): -3.776 -0.051 0.887 0.195 -0.025 -0.176 RESID 138 (Q): -2.958 0.266 0.029 -0.163 2.715 0.470 RESID 139 (T): -5.075 0.586 -0.972 -3.465 0.592 0.374 RESID 140 (R): -0.502 0.651 -0.039 -2.566 1.970 -0.484 RESID 141 (A): 5.140 0.343 1.025 0.044 1.198 0.484 RESID 142 (L): 4.148 0.180 1.188 -0.251 -0.470 0.506 RESID 143 (S): -0.995 -0.010 0.374 0.089 0.398 -0.340 RESID 144 (P): ----- -0.168 0.364 0.065 -0.369 ----- RESID 145 (E): 0.018 -0.100 -0.001 0.217 -0.435 -0.141 RESID 146 (R): -0.298 -0.107 -0.512 0.599 -1.792 -0.239 RESID 149 (P): ----- 0.066 0.723 0.403 0.036 ----- RESID 150 (G): 1.563 ----- -1.179 -0.071 ----- 0.445 RESID 151 (P): ----- 0.054 1.089 0.068 1.231 ----- RESID 152 (A): -3.949 0.134 -0.170 -0.421 -0.254 0.493 RESID 153 (V): -3.056 0.639 -0.192 -2.274 2.385 0.084 RESID 154 (T): -6.172 -0.039 -0.710 -0.621 0.566 0.784 RESID 155 (L): 0.790 -0.495 -1.848 -0.082 2.388 -0.021 RESID 156 (M): 4.173 0.258 -0.908 -1.628 0.299 -0.087 RESID 157 (V): -2.226 0.153 0.133 -0.368 1.399 -0.395 RESID 158 (D): -1.001 0.025 -0.114 -0.749 1.256 0.108 RESID 159 (E): 0.414 -0.227 0.247 1.128 -0.252 -0.025 RESID 160 (S): -1.098 -0.015 0.222 -0.727 0.220 0.368 RESID 161 (C): 1.692 -0.007 0.644 -0.343 -1.653 0.137 RESID 162 (W): 4.244 -0.240 0.414 1.491 0.114 -0.429 RESID 163 (L): -1.096 -0.230 1.030 0.217 1.132 -0.030 RESID 164 (R): -0.238 -0.511 -0.232 1.329 -0.217 0.035 RESID 165 (M): -2.962 -0.169 0.384 0.617 -0.650 0.387 RESID 166 (L): -2.114 -0.130 -0.175 0.413 0.038 -0.159 RESID 167 (P): ----- 0.057 -0.426 0.777 -0.605 ----- RESID 168 (Q): -0.340 0.557 1.976 -1.985 -0.284 -0.161 RESID 169 (V): -1.551 0.253 1.504 -0.692 0.034 0.354 RESID 170 (L): 1.299 -0.218 1.510 0.411 2.321 0.375 RESID 171 (T): -4.670 0.322 -1.350 -1.853 1.199 -0.429 RESID 172 (E): -3.174 -0.261 1.616 0.710 1.000 0.086 RESID 173 (E): -0.958 -0.162 -0.123 1.453 -0.009 0.113 RESID 174 (A): -2.429 -0.211 -0.322 -0.043 -0.148 -0.074 RESID 175 (A): -0.179 -0.388 0.022 0.505 3.485 -0.736 RESID 176 (N): -5.588 0.094 1.685 -1.575 -0.704 0.542 RESID 177 (S): -7.160 0.205 1.102 -0.195 0.609 0.521 RESID 178 (E): -4.947 0.268 -0.563 0.271 0.070 0.140 RESID 179 (I): 1.029 0.266 -2.216 0.855 2.755 -0.743 RESID 180 (Y): -3.719 -0.101 -1.163 -0.728 0.484 -1.045 RESID 181 (R): 2.114 -0.254 0.962 0.370 -1.197 0.163 RESID 182 (K): 4.157 0.022 0.707 0.368 0.356 0.130 RESID 183 (D): 2.727 -0.180 -0.102 0.687 -0.776 0.674 RESID 184 (D): 2.534 0.115 -0.250 0.314 -0.438 0.295 RESID 185 (A): 3.935 -0.133 -0.705 0.254 1.057 0.325 RESID 186 (L): -2.999 0.001 -0.387 -0.848 0.736 0.026 RESID 187 (W): -1.934 -0.136 -1.246 -0.728 -0.797 -0.642 RESID 188 (C): -0.974 -0.033 -2.050 -0.896 0.450 -0.239 RESID 189 (R): -1.478 0.686 -0.280 -1.402 2.405 0.052 RESID 190 (V): 1.838 -0.267 2.000 1.579 2.155 -0.030 RESID 191 (T): -2.576 0.151 -0.150 -2.032 -0.167 0.120 RESID 192 (K): 1.062 0.101 -2.488 -0.223 0.690 -0.005 RESID 193 (V): -6.447 -0.148 0.100 0.011 -0.163 -0.316 RESID 194 (V): 0.313 -0.080 -0.184 0.566 -0.868 -0.463 RESID 195 (P): ----- -0.229 -0.191 0.014 -0.033 ----- RESID 196 (S): -3.837 -0.743 0.828 0.859 0.146 -0.294 RESID 197 (G): 1.272 ----- -0.031 0.321 ----- -0.343 RESID 198 (G): 0.969 ----- -0.944 0.818 ----- 0.892 RESID 199 (L): 0.084 -0.414 0.657 0.841 -1.178 -0.195 RESID 200 (L): 6.206 0.019 0.802 1.416 -0.935 -0.101 RESID 201 (Y): 2.325 -0.186 1.146 0.900 0.158 1.080 RESID 202 (V): 5.124 0.105 -2.292 -0.910 2.288 0.194 RESID 203 (R): -1.999 0.276 0.950 -0.472 0.748 -0.740 RESID 204 (L): 1.164 -0.348 -0.788 0.693 -4.023 0.217 RESID 205 (V): 3.463 0.066 0.211 -0.633 0.056 0.198 RESID 206 (T): -2.913 0.222 1.316 -1.733 0.842 -0.161 RESID 207 (E): 1.612 -0.056 ----- 0.948 -0.142 -0.251 RESID 210 (G): ----- ----- 0.179 0.062 ----- ----- RESID 211 (A): 1.747 -0.092 ----- -0.672 -1.760 -0.017 RESID 219 (P): ----- 0.052 0.772 -0.099 0.090 ----- RESID 220 (V): -5.085 -0.022 -0.081 0.359 0.483 -0.069 RESID 221 (E): -2.830 0.111 -0.373 0.006 0.106 -0.015 RESID 222 (P): ----- -0.047 0.995 0.727 -0.547 ----- RESID 223 (G): -1.025 ----- -0.423 0.127 ----- 0.019 RESID 224 (G): -0.359 ----- -1.581 -1.006 ----- -0.093 RESID 225 (L): -2.225 -0.018 -1.083 -1.886 0.337 0.186 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 102 Average Difference: 0.766 +/- 2.962 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 120 Average Difference: 0.002 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 110 Average Difference: 0.092 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 112 Average Difference: 0.029 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 102 Average Difference: -0.350 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 102 Average Difference: -0.017 +/- 0.409 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 121.794 -0.105 RESID 101 (W): HA 4.939 4.939 4.785 0.154 RESID 101 (W): C 175.716 175.716 175.148 0.568 RESID 101 (W): CA 56.771 56.771 55.689 1.082 RESID 101 (W): CB 29.973 29.973 28.730 1.243 RESID 101 (W): H 8.581 8.581 8.065 0.516 RESID 104 (P): HA 4.226 4.226 4.548 -0.322 RESID 104 (P): C 177.413 177.413 177.025 0.388 RESID 104 (P): CA 62.522 62.522 61.063 1.459 RESID 104 (P): CB 32.719 32.719 32.271 0.448 RESID 105 (E): N 119.946 119.946 120.324 -0.378 RESID 105 (E): HA 4.149 4.149 4.165 -0.016 RESID 105 (E): C 177.649 177.649 176.944 0.705 RESID 105 (E): CA 58.786 58.786 58.520 0.266 RESID 105 (E): CB 29.973 29.973 29.244 0.729 RESID 105 (E): H 8.673 8.673 8.829 -0.156 RESID 106 (E): N 116.207 116.207 117.326 -1.119 RESID 106 (E): HA 4.052 4.052 4.349 -0.297 RESID 106 (E): C 174.918 174.918 175.608 -0.690 RESID 106 (E): CA 59.459 59.459 57.106 2.353 RESID 106 (E): CB 32.021 32.021 29.990 2.031 RESID 106 (E): H 9.385 9.385 8.635 0.750 RESID 107 (L): N 117.569 117.569 117.852 -0.283 RESID 107 (L): HA 5.163 5.163 5.123 0.040 RESID 107 (L): C 174.044 174.044 176.430 -2.386 RESID 107 (L): CA 52.618 52.618 53.806 -1.188 RESID 107 (L): CB 46.059 46.059 45.003 1.056 RESID 107 (L): H 7.713 7.713 7.522 0.191 RESID 108 (E): N 115.925 115.925 120.088 -4.163 RESID 108 (E): HA 4.045 4.045 4.542 -0.497 RESID 108 (E): C 173.046 173.046 173.619 -0.573 RESID 108 (E): CA 53.654 53.654 54.523 -0.869 RESID 108 (E): CB 32.770 32.770 33.950 -1.181 RESID 108 (E): H 8.756 8.756 8.905 -0.149 RESID 109 (L): N 123.332 123.332 126.202 -2.870 RESID 109 (L): HA 4.394 4.394 4.407 -0.013 RESID 109 (L): C 175.840 175.840 175.511 0.329 RESID 109 (L): CA 52.430 52.430 53.194 -0.764 RESID 109 (L): CB 41.969 41.969 41.159 0.810 RESID 109 (L): H 7.578 7.578 7.976 -0.398 RESID 110 (A): N 128.901 128.901 130.845 -1.944 RESID 110 (A): HA 4.503 4.503 4.546 -0.043 RESID 110 (A): C 175.118 175.118 175.550 -0.432 RESID 110 (A): CA 50.489 50.489 50.741 -0.252 RESID 110 (A): CB 21.980 21.980 21.361 0.619 RESID 110 (A): H 8.682 8.682 8.954 -0.272 RESID 111 (L): N 121.899 121.899 123.388 -1.489 RESID 111 (L): HA 4.912 4.912 5.108 -0.196 RESID 111 (L): C 176.659 176.659 176.774 -0.115 RESID 111 (L): CA 53.987 53.987 53.566 0.421 RESID 111 (L): CB 44.021 44.021 41.378 2.643 RESID 111 (L): H 8.152 8.152 8.593 -0.441 RESID 112 (Q): N 124.125 124.125 125.669 -1.544 RESID 112 (Q): HA 4.516 4.516 4.442 0.074 RESID 112 (Q): C 175.433 175.433 175.806 -0.373 RESID 112 (Q): CA 55.219 55.219 55.165 0.054 RESID 112 (Q): CB 31.022 31.022 29.504 1.518 RESID 112 (Q): H 8.824 8.824 9.013 -0.189 RESID 113 (D): N 128.737 128.737 126.860 1.877 RESID 113 (D): HA 4.300 4.300 4.310 -0.010 RESID 113 (D): C 176.072 176.072 175.852 0.220 RESID 113 (D): CA 55.627 55.627 55.146 0.481 RESID 113 (D): CB 39.773 39.773 40.175 -0.402 RESID 113 (D): H 9.515 9.515 9.165 0.350 RESID 114 (G): N 103.271 103.271 103.600 -0.329 RESID 114 (G): C 173.692 173.692 174.191 -0.499 RESID 114 (G): CA 45.514 45.514 44.921 0.593 RESID 114 (G): H 8.530 8.530 8.108 0.422 RESID 115 (Q): N 119.635 119.635 120.975 -1.340 RESID 115 (Q): HA 4.649 4.649 4.471 0.178 RESID 115 (Q): C 175.094 175.094 175.467 -0.373 RESID 115 (Q): CA 53.785 53.785 54.570 -0.785 RESID 115 (Q): CB 31.045 31.045 30.008 1.037 RESID 115 (Q): H 7.842 7.842 7.811 0.031 RESID 116 (R): N 124.694 124.694 122.292 2.402 RESID 116 (R): HA 4.718 4.718 4.877 -0.159 RESID 116 (R): C 175.702 175.702 176.054 -0.352 RESID 116 (R): CA 56.621 56.621 56.385 0.236 RESID 116 (R): CB 30.348 30.348 31.267 -0.919 RESID 116 (R): H 8.727 8.727 8.483 0.244 RESID 117 (C): N 121.704 121.704 122.772 -1.068 RESID 117 (C): HA 4.950 4.950 4.692 0.258 RESID 117 (C): C 171.624 171.624 173.698 -2.074 RESID 117 (C): CA 56.249 56.249 56.531 -0.282 RESID 117 (C): CB 30.804 30.804 30.408 0.396 RESID 117 (C): H 8.893 8.893 9.117 -0.224 RESID 118 (V): N 120.210 120.210 124.149 -3.939 RESID 118 (V): HA 4.562 4.562 4.476 0.086 RESID 118 (V): C 174.374 174.374 175.030 -0.656 RESID 118 (V): CA 61.711 61.711 61.540 0.171 RESID 118 (V): CB 33.294 33.294 31.010 2.284 RESID 118 (V): H 8.236 8.236 8.676 -0.440 RESID 119 (R): N 127.170 127.170 125.109 2.061 RESID 119 (R): HA 5.185 5.185 5.100 0.085 RESID 119 (R): C 174.449 174.449 174.917 -0.468 RESID 119 (R): CA 53.298 53.298 52.438 0.860 RESID 119 (R): CB 35.028 35.028 33.549 1.479 RESID 119 (R): H 9.065 9.065 8.686 0.379 RESID 120 (A): N 125.495 125.495 122.814 2.681 RESID 120 (A): HA 4.552 4.552 4.542 0.010 RESID 120 (A): C 178.901 178.901 177.013 1.888 RESID 120 (A): CA 52.523 52.523 51.980 0.543 RESID 120 (A): CB 18.751 18.751 19.649 -0.898 RESID 120 (A): H 8.799 8.799 8.779 0.020 RESID 121 (R): N 125.858 125.858 126.704 -0.846 RESID 121 (R): HA 4.170 4.170 4.359 -0.189 RESID 121 (R): C 175.255 175.255 176.235 -0.980 RESID 121 (R): CA 57.952 57.952 57.996 -0.044 RESID 121 (R): CB 31.133 31.133 31.306 -0.173 RESID 121 (R): H 9.321 9.321 8.655 0.666 RESID 122 (L): N 118.332 118.332 118.204 0.128 RESID 122 (L): HA 4.582 4.582 4.644 -0.062 RESID 122 (L): C 174.106 174.106 175.419 -1.313 RESID 122 (L): CA 53.163 53.163 53.022 0.141 RESID 122 (L): CB 43.568 43.568 44.463 -0.895 RESID 122 (L): H 7.687 7.687 7.878 -0.191 RESID 123 (S): N 112.317 112.317 116.705 -4.388 RESID 123 (S): HA 4.765 4.765 4.548 0.217 RESID 123 (S): C 174.796 174.796 174.555 0.241 RESID 123 (S): CA 58.708 58.708 57.894 0.814 RESID 123 (S): CB 63.021 63.021 63.441 -0.421 RESID 123 (S): H 8.177 8.177 8.434 -0.257 RESID 124 (L): N 125.721 125.721 128.989 -3.268 RESID 124 (L): HA 4.740 4.740 4.353 0.387 RESID 124 (L): C 176.310 176.310 176.848 -0.538 RESID 124 (L): CA 53.137 53.137 55.002 -1.865 RESID 124 (L): CB 43.051 43.051 41.301 1.750 RESID 124 (L): H 9.345 9.345 8.152 1.193 RESID 125 (T): N 113.632 113.632 120.362 -6.730 RESID 125 (T): HA 4.234 4.234 4.431 -0.197 RESID 125 (T): C 173.231 173.231 174.296 -1.065 RESID 125 (T): CA 60.434 60.434 61.814 -1.380 RESID 125 (T): CB 70.534 70.534 69.933 0.601 RESID 125 (T): H 7.415 7.415 8.391 -0.976 RESID 126 (E): N 121.126 121.126 126.800 -5.674 RESID 126 (E): HA 3.449 3.449 3.930 -0.481 RESID 126 (E): C 177.541 177.541 177.322 0.219 RESID 126 (E): CA 58.258 58.258 58.018 0.240 RESID 126 (E): CB 29.257 29.257 29.064 0.193 RESID 126 (E): H 8.252 8.252 8.962 -0.710 RESID 127 (G): N 114.185 114.185 112.617 1.568 RESID 127 (G): C 174.618 174.618 174.218 0.400 RESID 127 (G): CA 44.839 44.839 44.725 0.114 RESID 127 (G): H 8.747 8.747 8.871 -0.124 RESID 128 (L): N 125.575 125.575 123.769 1.806 RESID 128 (L): HA 4.002 4.002 4.286 -0.284 RESID 128 (L): C 175.097 175.097 174.845 0.252 RESID 128 (L): CA 56.743 56.743 56.002 0.742 RESID 128 (L): CB 41.777 41.777 42.414 -0.637 RESID 128 (L): H 7.386 7.386 7.645 -0.259 RESID 129 (S): N 117.876 117.876 120.911 -3.035 RESID 129 (S): HA 5.632 5.632 5.343 0.289 RESID 129 (S): C 172.463 172.463 173.364 -0.901 RESID 129 (S): CA 56.679 56.679 57.380 -0.701 RESID 129 (S): CB 67.201 67.201 65.905 1.296 RESID 129 (S): H 7.844 7.844 7.921 -0.077 RESID 130 (W): N 121.053 121.053 124.461 -3.408 RESID 130 (W): HA 5.277 5.277 4.956 0.321 RESID 130 (W): C 173.949 173.949 177.273 -3.324 RESID 130 (W): CA 58.001 58.001 56.693 1.308 RESID 130 (W): CB 32.937 32.937 30.747 2.190 RESID 130 (W): H 9.715 9.715 9.380 0.335 RESID 131 (G): N 109.234 109.234 108.216 1.018 RESID 131 (G): C 169.780 169.780 172.062 -2.282 RESID 131 (G): CA 43.517 43.517 43.493 0.023 RESID 131 (G): H 8.040 8.040 8.337 -0.297 RESID 132 (P): HA 2.708 2.708 3.737 -1.029 RESID 132 (P): C 175.245 175.245 175.072 0.173 RESID 132 (P): CA 60.742 60.742 61.449 -0.707 RESID 132 (P): CB 35.037 35.037 31.110 3.927 RESID 133 (F): N 118.611 118.611 123.629 -5.018 RESID 133 (F): HA 4.556 4.556 4.638 -0.082 RESID 133 (F): C 174.561 174.561 175.026 -0.465 RESID 133 (F): CA 55.647 55.647 56.619 -0.972 RESID 133 (F): CB 41.031 41.031 41.852 -0.822 RESID 133 (F): H 8.854 8.854 8.683 0.171 RESID 134 (Y): N 122.925 122.925 121.327 1.598 RESID 134 (Y): HA 4.753 4.753 4.649 0.104 RESID 134 (Y): C 175.261 175.261 175.661 -0.400 RESID 134 (Y): CA 58.290 58.290 57.956 0.334 RESID 134 (Y): CB 38.154 38.154 39.053 -0.899 RESID 134 (Y): H 8.735 8.735 8.868 -0.133 RESID 135 (G): N 111.845 111.845 111.319 0.526 RESID 135 (G): C 171.876 171.876 172.504 -0.628 RESID 135 (G): CA 44.964 44.964 45.159 -0.195 RESID 135 (G): H 7.892 7.892 7.912 -0.020 RESID 136 (S): N 111.553 111.553 115.918 -4.365 RESID 136 (S): HA 4.603 4.603 4.882 -0.279 RESID 136 (S): C 171.887 171.887 173.487 -1.600 RESID 136 (S): CA 57.276 57.276 57.544 -0.268 RESID 136 (S): CB 65.882 65.882 65.902 -0.020 RESID 136 (S): H 8.719 8.719 8.754 -0.035 RESID 137 (I): N 122.010 122.010 125.522 -3.512 RESID 137 (I): HA 4.559 4.559 4.280 0.279 RESID 137 (I): C 175.751 175.751 174.739 1.012 RESID 137 (I): CA 60.788 60.788 60.608 0.180 RESID 137 (I): CB 39.372 39.372 37.839 1.534 RESID 137 (I): H 8.609 8.609 8.747 -0.138 RESID 138 (Q): N 127.192 127.192 126.964 0.228 RESID 138 (Q): HA 4.686 4.686 4.382 0.304 RESID 138 (Q): C 175.218 175.218 175.377 -0.159 RESID 138 (Q): CA 54.394 54.394 54.735 -0.341 RESID 138 (Q): CB 31.463 31.463 28.523 2.940 RESID 138 (Q): H 8.897 8.897 8.542 0.355 RESID 139 (T): N 118.272 118.272 117.327 0.945 RESID 139 (T): HA 4.822 4.822 4.255 0.567 RESID 139 (T): C 174.453 174.453 174.684 -0.231 RESID 139 (T): CA 61.273 61.273 62.682 -1.409 RESID 139 (T): CB 69.879 69.879 69.488 0.391 RESID 139 (T): H 8.614 8.614 7.944 0.670 RESID 140 (R): N 125.609 125.609 127.733 -2.124 RESID 140 (R): HA 4.368 4.368 4.438 -0.070 RESID 140 (R): C 175.791 175.791 174.640 1.151 RESID 140 (R): CA 56.130 56.130 55.998 0.132 RESID 140 (R): CB 31.394 31.394 31.309 0.085 RESID 140 (R): H 8.427 8.427 8.296 0.131 RESID 141 (A): N 126.259 126.259 129.674 -3.415 RESID 141 (A): HA 4.321 4.321 4.497 -0.176 RESID 141 (A): C 177.438 177.438 176.342 1.096 RESID 141 (A): CA 52.549 52.549 51.826 0.723 RESID 141 (A): CB 19.065 19.065 18.333 0.732 RESID 141 (A): H 8.514 8.514 8.624 -0.110 RESID 142 (L): N 121.708 121.708 122.627 -0.919 RESID 142 (L): HA 4.366 4.366 4.616 -0.250 RESID 142 (L): C 177.090 177.090 175.973 1.117 RESID 142 (L): CA 54.990 54.990 53.898 1.092 RESID 142 (L): CB 42.582 42.582 43.628 -1.046 RESID 142 (L): H 8.197 8.197 8.031 0.166 RESID 143 (S): N 118.236 118.236 117.475 0.761 RESID 143 (S): HA 4.845 4.845 4.672 0.173 RESID 143 (S): C 173.493 173.493 174.060 -0.567 RESID 143 (S): CA 55.931 55.931 56.830 -0.899 RESID 143 (S): CB 64.046 64.046 62.828 1.218 RESID 143 (S): H 8.418 8.418 8.376 0.042 RESID 144 (P): HA 4.425 4.425 4.203 0.222 RESID 144 (P): C 177.228 177.228 177.400 -0.172 RESID 144 (P): CA 64.026 64.026 64.941 -0.915 RESID 144 (P): CB 32.005 32.005 31.940 0.065 RESID 145 (E): N 118.249 118.249 115.085 3.164 RESID 145 (E): HA 4.264 4.264 4.150 0.114 RESID 145 (E): C 176.258 176.258 177.740 -1.482 RESID 145 (E): CA 57.105 57.105 56.872 0.233 RESID 145 (E): CB 29.558 29.558 29.227 0.331 RESID 145 (E): H 8.479 8.479 8.572 -0.093 RESID 146 (R): N 119.556 119.556 119.730 -0.174 RESID 146 (R): HA 4.357 4.357 3.932 0.425 RESID 146 (R): C 175.537 175.537 175.605 -0.068 RESID 146 (R): CA 55.963 55.963 59.157 -3.194 RESID 146 (R): CB 29.289 29.289 28.842 0.447 RESID 146 (R): H 7.814 7.814 8.210 -0.396 RESID 149 (P): HA 4.467 4.467 4.343 0.124 RESID 149 (P): C 177.074 177.074 176.898 0.176 RESID 149 (P): CA 63.412 63.412 63.244 0.168 RESID 149 (P): CB 32.238 32.238 32.055 0.183 RESID 150 (G): N 108.783 108.783 108.846 -0.063 RESID 150 (G): C 171.221 171.221 173.303 -2.082 RESID 150 (G): CA 44.560 44.560 44.080 0.480 RESID 150 (G): H 8.139 8.139 7.785 0.354 RESID 151 (P): HA 4.481 4.481 4.410 0.071 RESID 151 (P): C 176.909 176.909 176.023 0.886 RESID 151 (P): CA 62.663 62.663 62.890 -0.227 RESID 151 (P): CB 32.428 32.428 31.728 0.700 RESID 152 (A): N 124.176 124.176 127.302 -3.126 RESID 152 (A): HA 4.250 4.250 4.296 -0.046 RESID 152 (A): C 177.242 177.242 177.155 0.087 RESID 152 (A): CA 53.534 53.534 52.328 1.206 RESID 152 (A): CB 19.332 19.332 19.368 -0.036 RESID 152 (A): H 8.638 8.638 8.459 0.179 RESID 153 (V): N 116.171 116.171 119.723 -3.552 RESID 153 (V): HA 4.906 4.906 4.123 0.783 RESID 153 (V): C 175.243 175.243 174.430 0.813 RESID 153 (V): CA 60.323 60.323 62.394 -2.071 RESID 153 (V): CB 34.073 34.073 32.320 1.753 RESID 153 (V): H 7.655 7.655 7.588 0.067 RESID 154 (T): N 117.976 117.976 122.996 -5.020 RESID 154 (T): HA 4.547 4.547 4.536 0.011 RESID 154 (T): C 172.201 172.201 173.257 -1.056 RESID 154 (T): CA 60.572 60.572 61.032 -0.460 RESID 154 (T): CB 71.880 71.880 71.781 0.099 RESID 154 (T): H 8.834 8.834 8.279 0.555 RESID 155 (L): N 125.573 125.573 123.070 2.503 RESID 155 (L): HA 4.435 4.435 4.744 -0.309 RESID 155 (L): C 174.919 174.919 176.650 -1.731 RESID 155 (L): CA 54.200 54.200 54.514 -0.314 RESID 155 (L): CB 43.344 43.344 42.469 0.875 RESID 155 (L): H 8.725 8.725 8.482 0.243 RESID 156 (M): N 129.631 129.631 124.476 5.155 RESID 156 (M): HA 4.831 4.831 4.810 0.021 RESID 156 (M): C 174.332 174.332 174.525 -0.193 RESID 156 (M): CA 54.277 54.277 53.904 0.373 RESID 156 (M): CB 30.842 30.842 31.368 -0.526 RESID 156 (M): H 9.046 9.046 9.030 0.016 RESID 157 (V): N 114.943 114.943 118.168 -3.225 RESID 157 (V): HA 4.781 4.781 4.445 0.336 RESID 157 (V): C 175.150 175.150 174.607 0.543 RESID 157 (V): CA 58.419 58.419 59.112 -0.693 RESID 157 (V): CB 36.266 36.266 33.974 2.292 RESID 157 (V): H 7.392 7.392 8.099 -0.707 RESID 158 (D): N 121.797 121.797 120.346 1.451 RESID 158 (D): HA 4.490 4.490 4.513 -0.023 RESID 158 (D): C 177.393 177.393 177.699 -0.306 RESID 158 (D): CA 55.171 55.171 55.031 0.140 RESID 158 (D): CB 42.484 42.484 42.441 0.043 RESID 158 (D): H 8.917 8.917 8.466 0.451 RESID 159 (E): N 122.457 122.457 125.063 -2.606 RESID 159 (E): HA 3.867 3.867 4.049 -0.182 RESID 159 (E): C 177.007 177.007 177.754 -0.747 RESID 159 (E): CA 59.472 59.472 58.863 0.609 RESID 159 (E): CB 29.512 29.512 29.878 -0.366 RESID 159 (E): H 8.778 8.778 8.946 -0.168 RESID 160 (S): N 111.958 111.958 114.556 -2.598 RESID 160 (S): HA 4.369 4.369 4.548 -0.179 RESID 160 (S): C 174.257 174.257 173.689 0.568 RESID 160 (S): CA 58.486 58.486 58.447 0.039 RESID 160 (S): CB 63.796 63.796 63.462 0.334 RESID 160 (S): H 8.346 8.346 8.854 -0.508 RESID 161 (C): N 124.230 124.230 123.034 1.196 RESID 161 (C): HA 4.325 4.325 4.360 -0.035 RESID 161 (C): C 177.266 177.266 176.606 0.660 RESID 161 (C): CA 59.255 59.255 59.247 0.008 RESID 161 (C): CB 27.776 27.776 29.493 -1.717 RESID 161 (C): H 7.860 7.860 7.660 0.200 RESID 162 (W): N 132.216 132.216 127.981 4.235 RESID 162 (W): HA 4.261 4.261 4.431 -0.170 RESID 162 (W): C 176.655 176.655 176.168 0.487 RESID 162 (W): CA 59.570 59.570 57.994 1.576 RESID 162 (W): CB 27.763 27.763 27.797 -0.034 RESID 162 (W): H 8.297 8.297 9.000 -0.703 RESID 163 (L): N 118.647 118.647 119.808 -1.161 RESID 163 (L): HA 3.156 3.156 3.351 -0.195 RESID 163 (L): C 179.052 179.052 177.496 1.556 RESID 163 (L): CA 56.800 56.800 56.401 0.399 RESID 163 (L): CB 41.697 41.697 40.831 0.866 RESID 163 (L): H 6.557 6.557 6.644 -0.087 RESID 164 (R): N 114.192 114.192 114.972 -0.780 RESID 164 (R): HA 3.842 3.842 4.308 -0.466 RESID 164 (R): C 176.507 176.507 176.924 -0.417 RESID 164 (R): CA 58.043 58.043 56.798 1.245 RESID 164 (R): CB 30.289 30.289 30.392 -0.103 RESID 164 (R): H 7.380 7.380 7.328 0.052 RESID 165 (M): N 115.197 115.197 118.010 -2.813 RESID 165 (M): HA 4.394 4.394 4.583 -0.189 RESID 165 (M): C 176.330 176.330 176.506 -0.176 RESID 165 (M): CA 55.206 55.206 55.343 -0.137 RESID 165 (M): CB 33.038 33.038 33.562 -0.524 RESID 165 (M): H 7.893 7.893 7.688 0.205 RESID 166 (L): N 118.629 118.629 120.426 -1.797 RESID 166 (L): HA 4.432 4.432 4.648 -0.216 RESID 166 (L): C 174.419 174.419 174.558 -0.139 RESID 166 (L): CA 52.573 52.573 52.675 -0.102 RESID 166 (L): CB 42.127 42.127 41.705 0.422 RESID 166 (L): H 6.970 6.970 7.387 -0.417 RESID 167 (P): HA 4.540 4.540 4.558 -0.018 RESID 167 (P): C 175.900 175.900 176.144 -0.244 RESID 167 (P): CA 63.100 63.100 62.737 0.363 RESID 167 (P): CB 31.647 31.647 32.426 -0.779 RESID 168 (Q): N 122.538 122.538 123.644 -1.106 RESID 168 (Q): HA 5.512 5.512 5.302 0.210 RESID 168 (Q): C 177.666 177.666 175.652 2.014 RESID 168 (Q): CA 54.104 54.104 55.654 -1.550 RESID 168 (Q): CB 29.767 29.767 30.139 -0.371 RESID 168 (Q): H 8.520 8.520 8.514 0.006 RESID 169 (V): N 116.078 116.078 119.194 -3.116 RESID 169 (V): HA 4.859 4.859 4.543 0.316 RESID 169 (V): C 176.343 176.343 174.476 1.867 RESID 169 (V): CA 58.940 58.940 59.813 -0.873 RESID 169 (V): CB 34.611 34.611 35.023 -0.412 RESID 169 (V): H 9.070 9.070 8.969 0.101 RESID 170 (L): N 118.127 118.127 120.485 -2.358 RESID 170 (L): HA 4.592 4.592 4.721 -0.129 RESID 170 (L): C 178.106 178.106 176.874 1.232 RESID 170 (L): CA 55.888 55.888 54.638 1.250 RESID 170 (L): CB 43.934 43.934 42.226 1.708 RESID 170 (L): H 8.616 8.616 8.567 0.049 RESID 171 (T): N 106.822 106.822 111.313 -4.491 RESID 171 (T): HA 4.795 4.795 4.396 0.399 RESID 171 (T): C 174.293 174.293 175.478 -1.185 RESID 171 (T): CA 58.935 58.935 60.200 -1.265 RESID 171 (T): CB 71.215 71.215 69.762 1.453 RESID 171 (T): H 7.224 7.224 7.513 -0.289 RESID 172 (E): N 121.961 121.961 123.232 -1.271 RESID 172 (E): HA 3.836 3.836 4.121 -0.285 RESID 172 (E): C 178.898 178.898 178.020 0.878 RESID 172 (E): CA 59.547 59.547 58.667 0.880 RESID 172 (E): CB 29.759 29.759 29.179 0.580 RESID 172 (E): H 9.059 9.059 8.862 0.197 RESID 173 (E): N 117.271 117.271 119.830 -2.559 RESID 173 (E): HA 3.977 3.977 4.109 -0.133 RESID 173 (E): C 177.243 177.243 177.517 -0.274 RESID 173 (E): CA 59.538 59.538 58.513 1.025 RESID 173 (E): CB 29.077 29.077 29.382 -0.305 RESID 173 (E): H 8.683 8.683 8.672 0.011 RESID 174 (A): N 118.548 118.548 121.015 -2.467 RESID 174 (A): HA 4.151 4.151 4.356 -0.205 RESID 174 (A): C 177.191 177.191 177.372 -0.181 RESID 174 (A): CA 52.406 52.406 52.609 -0.203 RESID 174 (A): CB 19.554 19.554 19.324 0.230 RESID 174 (A): H 7.246 7.246 7.691 -0.445 RESID 175 (A): N 121.587 121.587 121.405 0.182 RESID 175 (A): HA 4.277 4.277 4.553 -0.276 RESID 175 (A): C 176.928 176.928 176.977 -0.049 RESID 175 (A): CA 51.969 51.969 51.080 0.889 RESID 175 (A): CB 21.709 21.709 18.723 2.986 RESID 175 (A): H 7.251 7.251 7.636 -0.385 RESID 176 (N): N 115.090 115.090 122.602 -7.512 RESID 176 (N): HA 4.831 4.831 4.625 0.206 RESID 176 (N): C 176.966 176.966 175.177 1.789 RESID 176 (N): CA 51.821 51.821 54.232 -2.411 RESID 176 (N): CB 38.915 38.915 39.056 -0.141 RESID 176 (N): H 8.906 8.906 8.496 0.410 RESID 177 (S): N 108.922 108.922 115.051 -6.129 RESID 177 (S): HA 5.768 5.768 5.385 0.383 RESID 177 (S): C 174.000 174.000 173.103 0.897 RESID 177 (S): CA 57.727 57.727 57.051 0.676 RESID 177 (S): CB 66.424 66.424 66.235 0.189 RESID 177 (S): H 8.233 8.233 7.596 0.637 RESID 178 (E): N 119.202 119.202 120.002 -0.800 RESID 178 (E): HA 5.781 5.781 5.123 0.658 RESID 178 (E): C 174.864 174.864 175.009 -0.145 RESID 178 (E): CA 54.313 54.313 54.740 -0.427 RESID 178 (E): CB 33.502 33.502 33.544 -0.042 RESID 178 (E): H 9.621 9.621 9.238 0.383 RESID 179 (I): N 122.055 122.055 121.774 0.281 RESID 179 (I): HA 5.569 5.569 5.264 0.305 RESID 179 (I): C 173.122 173.122 174.968 -1.846 RESID 179 (I): CA 59.640 59.640 58.772 0.869 RESID 179 (I): CB 40.847 40.847 38.068 2.780 RESID 179 (I): H 8.330 8.330 8.991 -0.661 RESID 180 (Y): N 122.320 122.320 124.808 -2.488 RESID 180 (Y): HA 5.146 5.146 5.165 -0.019 RESID 180 (Y): C 171.960 171.960 173.076 -1.116 RESID 180 (Y): CA 54.643 54.643 55.587 -0.945 RESID 180 (Y): CB 41.379 41.379 40.917 0.462 RESID 180 (Y): H 8.485 8.485 9.288 -0.803 RESID 181 (R): N 121.212 121.212 119.472 1.740 RESID 181 (R): HA 5.237 5.237 5.484 -0.247 RESID 181 (R): C 176.254 176.254 175.310 0.944 RESID 181 (R): CA 54.638 54.638 54.167 0.471 RESID 181 (R): CB 32.537 32.537 33.899 -1.362 RESID 181 (R): H 8.982 8.982 8.823 0.159 RESID 182 (K): N 127.593 127.593 122.699 4.894 RESID 182 (K): HA 4.527 4.527 4.483 0.044 RESID 182 (K): C 175.574 175.574 175.173 0.401 RESID 182 (K): CA 56.775 56.775 56.328 0.447 RESID 182 (K): CB 35.250 35.250 34.900 0.350 RESID 182 (K): H 9.295 9.295 9.022 0.273 RESID 183 (D): N 127.652 127.652 126.339 1.313 RESID 183 (D): HA 4.284 4.284 4.367 -0.083 RESID 183 (D): C 175.070 175.070 175.392 -0.322 RESID 183 (D): CA 56.480 56.480 55.617 0.862 RESID 183 (D): CB 39.068 39.068 40.213 -1.145 RESID 183 (D): H 9.479 9.479 9.087 0.392 RESID 184 (D): N 115.373 115.373 113.351 2.022 RESID 184 (D): HA 4.449 4.449 4.323 0.126 RESID 184 (D): C 174.163 174.163 174.362 -0.199 RESID 184 (D): CA 55.076 55.076 55.255 -0.179 RESID 184 (D): CB 40.167 40.167 39.922 0.245 RESID 184 (D): H 8.835 8.835 8.705 0.130 RESID 185 (A): N 121.204 121.204 118.407 2.797 RESID 185 (A): HA 4.736 4.736 4.589 0.147 RESID 185 (A): C 174.769 174.769 175.713 -0.944 RESID 185 (A): CA 50.953 50.953 50.605 0.348 RESID 185 (A): CB 23.287 23.287 22.146 1.141 RESID 185 (A): H 7.907 7.907 7.665 0.242 RESID 186 (L): N 116.380 116.380 120.095 -3.715 RESID 186 (L): HA 5.202 5.202 4.996 0.206 RESID 186 (L): C 175.730 175.730 176.171 -0.441 RESID 186 (L): CA 53.001 53.001 53.901 -0.900 RESID 186 (L): CB 44.217 44.217 43.146 1.071 RESID 186 (L): H 8.700 8.700 8.704 -0.004 RESID 187 (W): N 119.386 119.386 123.073 -3.687 RESID 187 (W): HA 4.899 4.899 5.248 -0.349 RESID 187 (W): C 173.711 173.711 175.156 -1.445 RESID 187 (W): CA 55.619 55.619 56.215 -0.596 RESID 187 (W): CB 32.305 32.305 32.858 -0.554 RESID 187 (W): H 8.502 8.502 9.134 -0.632 RESID 188 (C): N 120.281 120.281 122.406 -2.125 RESID 188 (C): HA 5.980 5.980 5.631 0.349 RESID 188 (C): C 173.044 173.044 174.256 -1.212 RESID 188 (C): CA 55.965 55.965 57.613 -1.648 RESID 188 (C): CB 30.255 30.255 29.757 0.498 RESID 188 (C): H 9.296 9.296 9.699 -0.403 RESID 189 (R): N 127.412 127.412 123.580 3.832 RESID 189 (R): HA 5.763 5.763 5.399 0.364 RESID 189 (R): C 174.909 174.909 174.531 0.378 RESID 189 (R): CA 53.595 53.595 54.108 -0.513 RESID 189 (R): CB 35.422 35.422 33.694 1.728 RESID 189 (R): H 9.656 9.656 9.558 0.098 RESID 190 (V): N 126.214 126.214 123.303 2.911 RESID 190 (V): HA 4.385 4.385 4.622 -0.237 RESID 190 (V): C 178.228 178.228 176.067 2.161 RESID 190 (V): CA 63.620 63.620 62.491 1.129 RESID 190 (V): CB 32.536 32.536 32.418 0.118 RESID 190 (V): H 9.007 9.007 8.949 0.058 RESID 191 (T): N 120.028 120.028 119.832 0.196 RESID 191 (T): HA 4.405 4.405 4.652 -0.247 RESID 191 (T): C 174.280 174.280 174.952 -0.672 RESID 191 (T): CA 62.039 62.039 62.007 0.032 RESID 191 (T): CB 68.849 68.849 69.620 -0.771 RESID 191 (T): H 8.978 8.978 9.132 -0.154 RESID 192 (K): N 121.245 121.245 121.540 -0.295 RESID 192 (K): HA 4.611 4.611 4.647 -0.036 RESID 192 (K): C 172.664 172.664 175.528 -2.864 RESID 192 (K): CA 54.687 54.687 53.723 0.964 RESID 192 (K): CB 36.283 36.283 35.406 0.877 RESID 192 (K): H 7.601 7.601 7.940 -0.339 RESID 193 (V): N 116.146 116.146 121.288 -5.142 RESID 193 (V): HA 4.072 4.072 3.950 0.122 RESID 193 (V): C 177.044 177.044 176.258 0.786 RESID 193 (V): CA 63.908 63.908 62.291 1.617 RESID 193 (V): CB 31.718 31.718 32.364 -0.646 RESID 193 (V): H 8.041 8.041 8.373 -0.332 RESID 194 (V): N 129.003 129.003 127.769 1.234 RESID 194 (V): HA 4.651 4.651 4.640 0.011 RESID 194 (V): C 173.263 173.263 174.124 -0.861 RESID 194 (V): CA 58.747 58.747 59.329 -0.582 RESID 194 (V): CB 34.609 34.609 33.407 1.202 RESID 194 (V): H 8.061 8.061 8.196 -0.135 RESID 195 (P): HA 4.498 4.498 4.592 -0.094 RESID 195 (P): C 175.914 175.914 176.861 -0.947 RESID 195 (P): CA 61.990 61.990 62.687 -0.697 RESID 195 (P): CB 32.148 32.148 32.244 -0.096 RESID 196 (S): N 114.004 114.004 119.275 -5.271 RESID 196 (S): HA 3.441 3.441 4.187 -0.746 RESID 196 (S): C 176.302 176.302 175.412 0.890 RESID 196 (S): CA 60.396 60.396 60.537 -0.141 RESID 196 (S): CB 62.734 62.734 62.380 0.354 RESID 196 (S): H 8.192 8.192 8.528 -0.336 RESID 197 (G): N 116.467 116.467 114.411 2.056 RESID 197 (G): C 174.257 174.257 174.370 -0.113 RESID 197 (G): CA 45.198 45.198 45.014 0.184 RESID 197 (G): H 8.741 8.741 8.634 0.107 RESID 198 (G): N 109.849 109.849 108.237 1.612 RESID 198 (G): C 172.252 172.252 173.189 -0.937 RESID 198 (G): CA 44.867 44.867 43.712 1.155 RESID 198 (G): H 8.863 8.863 7.853 1.010 RESID 199 (L): N 121.635 121.635 121.977 -0.342 RESID 199 (L): HA 4.696 4.696 4.659 0.037 RESID 199 (L): C 177.634 177.634 177.487 0.147 RESID 199 (L): CA 55.030 55.030 54.524 0.506 RESID 199 (L): CB 42.253 42.253 42.222 0.031 RESID 199 (L): H 8.058 8.058 8.371 -0.313 RESID 200 (L): N 121.810 121.810 121.056 0.754 RESID 200 (L): HA 4.930 4.930 4.287 0.643 RESID 200 (L): C 175.286 175.286 175.227 0.059 RESID 200 (L): CA 54.772 54.772 53.410 1.362 RESID 200 (L): CB 44.270 44.270 43.163 1.107 RESID 200 (L): H 7.405 7.405 7.814 -0.409 RESID 201 (Y): N 119.080 119.080 116.610 2.470 RESID 201 (Y): HA 4.757 4.757 4.880 -0.123 RESID 201 (Y): C 175.450 175.450 174.965 0.485 RESID 201 (Y): CA 57.667 57.667 56.826 0.841 RESID 201 (Y): CB 42.420 42.420 41.175 1.244 RESID 201 (Y): H 9.097 9.097 8.382 0.715 RESID 202 (V): N 126.404 126.404 121.773 4.631 RESID 202 (V): HA 5.288 5.288 4.462 0.826 RESID 202 (V): C 172.002 172.002 174.374 -2.372 RESID 202 (V): CA 58.901 58.901 60.436 -1.535 RESID 202 (V): CB 36.842 36.842 34.026 2.816 RESID 202 (V): H 9.190 9.190 9.165 0.025 RESID 203 (R): N 126.705 126.705 129.515 -2.810 RESID 203 (R): HA 5.182 5.182 5.625 -0.443 RESID 203 (R): C 175.399 175.399 175.183 0.216 RESID 203 (R): CA 53.671 53.671 53.739 -0.068 RESID 203 (R): CB 34.863 34.863 33.254 1.609 RESID 203 (R): H 8.172 8.172 8.166 0.006 RESID 204 (L): N 124.736 124.736 125.463 -0.727 RESID 204 (L): HA 4.597 4.597 4.625 -0.028 RESID 204 (L): C 175.703 175.703 176.686 -0.983 RESID 204 (L): CA 54.272 54.272 53.868 0.404 RESID 204 (L): CB 40.785 40.785 43.591 -2.806 RESID 204 (L): H 8.779 8.779 7.996 0.783 RESID 205 (V): N 126.242 126.242 123.644 2.598 RESID 205 (V): HA 4.100 4.100 3.981 0.119 RESID 205 (V): C 175.724 175.724 175.611 0.113 RESID 205 (V): CA 63.105 63.105 63.469 -0.364 RESID 205 (V): CB 32.380 32.380 32.457 -0.077 RESID 205 (V): H 8.847 8.847 8.324 0.523 RESID 206 (T): N 117.425 117.425 120.596 -3.171 RESID 206 (T): HA 4.357 4.357 4.487 -0.130 RESID 206 (T): C 174.554 174.554 174.197 0.357 RESID 206 (T): CA 61.378 61.378 60.453 0.925 RESID 206 (T): CB 69.877 69.877 69.754 0.123 RESID 206 (T): H 8.152 8.152 7.892 0.260 RESID 207 (E): N 123.543 123.543 121.683 1.860 RESID 207 (E): HA 4.426 4.426 4.546 -0.120 RESID 207 (E): CA 54.564 54.564 54.495 0.069 RESID 207 (E): CB 29.469 29.469 29.566 -0.097 RESID 207 (E): H 8.205 8.205 8.474 -0.269 RESID 210 (G): C 173.289 173.289 173.256 0.033 RESID 210 (G): CA 45.022 45.022 45.116 -0.094 RESID 211 (A): N 125.193 125.193 123.338 1.855 RESID 211 (A): HA 4.591 4.591 4.851 -0.260 RESID 211 (A): CA 50.442 50.442 50.142 0.300 RESID 211 (A): CB 18.119 18.119 20.178 -2.059 RESID 211 (A): H 8.108 8.108 7.376 0.732 RESID 219 (P): HA 4.438 4.438 4.526 -0.088 RESID 219 (P): C 176.795 176.795 176.163 0.632 RESID 219 (P): CA 62.941 62.941 62.642 0.299 RESID 219 (P): CB 31.968 31.968 32.198 -0.230 RESID 220 (V): N 120.453 120.453 124.798 -4.345 RESID 220 (V): HA 4.106 4.106 3.936 0.170 RESID 220 (V): C 175.889 175.889 175.817 0.072 RESID 220 (V): CA 62.035 62.035 62.573 -0.538 RESID 220 (V): CB 32.842 32.842 32.454 0.388 RESID 220 (V): H 8.188 8.188 8.416 -0.228 RESID 221 (E): N 126.286 126.286 128.714 -2.428 RESID 221 (E): HA 4.624 4.624 4.503 0.121 RESID 221 (E): C 174.647 174.647 175.357 -0.710 RESID 221 (E): CA 54.194 54.194 56.918 -2.724 RESID 221 (E): CB 29.494 29.494 28.589 0.905 RESID 221 (E): H 8.473 8.473 8.617 -0.144 RESID 222 (P): HA 4.399 4.399 4.412 -0.013 RESID 222 (P): C 177.800 177.800 176.490 1.310 RESID 222 (P): CA 63.817 63.817 62.941 0.876 RESID 222 (P): CB 31.940 31.940 32.105 -0.165 RESID 223 (G): N 109.659 109.659 110.095 -0.436 RESID 223 (G): C 174.876 174.876 174.738 0.138 RESID 223 (G): CA 45.329 45.329 44.866 0.463 RESID 223 (G): H 8.537 8.537 8.541 -0.004 RESID 224 (G): N 108.910 108.910 111.598 -2.688 RESID 224 (G): C 173.972 173.972 174.293 -0.321 RESID 224 (G): CA 45.186 45.186 44.798 0.388 RESID 224 (G): H 8.257 8.257 8.512 -0.255 RESID 225 (L): N 121.779 121.779 122.235 -0.456 RESID 225 (L): HA 4.362 4.362 4.635 -0.273 RESID 225 (L): C 176.883 176.883 177.413 -0.530 RESID 225 (L): CA 54.765 54.765 54.602 0.163 RESID 225 (L): CB 42.492 42.492 42.734 -0.242 RESID 225 (L): H 8.109 8.109 7.547 0.562 N HA C CA CB H RESID 104 (P): ----- -0.322 0.388 1.459 0.448 ----- RESID 105 (E): -0.378 -0.016 0.705 0.266 0.729 -0.156 RESID 106 (E): -1.119 -0.297 -0.690 2.353 2.031 0.750 RESID 107 (L): -0.283 0.040 -2.386 -1.188 1.056 0.191 RESID 108 (E): -4.163 -0.497 -0.573 -0.869 -1.181 -0.149 RESID 109 (L): -2.870 -0.013 0.329 -0.764 0.810 -0.398 RESID 110 (A): -1.944 -0.043 -0.432 -0.252 0.619 -0.272 RESID 111 (L): -1.489 -0.196 -0.115 0.421 2.643 -0.441 RESID 112 (Q): -1.544 0.074 -0.373 0.054 1.518 -0.189 RESID 113 (D): 1.877 -0.010 0.220 0.481 -0.402 0.350 RESID 114 (G): -0.329 ----- -0.499 0.593 ----- 0.422 RESID 115 (Q): -1.340 0.178 -0.373 -0.785 1.037 0.031 RESID 116 (R): 2.402 -0.159 -0.352 0.236 -0.919 0.244 RESID 117 (C): -1.068 0.258 -2.074 -0.282 0.396 -0.224 RESID 118 (V): -3.939 0.086 -0.656 0.171 2.284 -0.440 RESID 119 (R): 2.061 0.085 -0.468 0.860 1.479 0.379 RESID 120 (A): 2.681 0.010 1.888 0.543 -0.898 0.020 RESID 121 (R): -0.846 -0.189 -0.980 -0.044 -0.173 0.666 RESID 122 (L): 0.128 -0.062 -1.313 0.141 -0.895 -0.191 RESID 123 (S): -4.388 0.217 0.241 0.814 -0.421 -0.257 RESID 124 (L): -3.268 0.387 -0.538 -1.865 1.750 1.193 RESID 125 (T): -6.730 -0.197 -1.065 -1.380 0.601 -0.976 RESID 126 (E): -5.674 -0.481 0.219 0.240 0.193 -0.710 RESID 127 (G): 1.568 ----- 0.400 0.114 ----- -0.124 RESID 128 (L): 1.806 -0.284 0.252 0.742 -0.637 -0.259 RESID 129 (S): -3.035 0.289 -0.901 -0.701 1.296 -0.077 RESID 130 (W): -3.408 0.321 -3.324 1.308 2.190 0.335 RESID 131 (G): 1.018 ----- -2.282 0.023 ----- -0.297 RESID 132 (P): ----- -1.029 0.173 -0.707 3.927 ----- RESID 133 (F): -5.018 -0.082 -0.465 -0.972 -0.822 0.171 RESID 134 (Y): 1.598 0.104 -0.400 0.334 -0.899 -0.133 RESID 135 (G): 0.526 ----- -0.628 -0.195 ----- -0.020 RESID 136 (S): -4.365 -0.279 -1.600 -0.268 -0.020 -0.035 RESID 137 (I): -3.512 0.279 1.012 0.180 1.534 -0.138 RESID 138 (Q): 0.228 0.304 -0.159 -0.341 2.940 0.355 RESID 139 (T): 0.945 0.567 -0.231 -1.409 0.391 0.670 RESID 140 (R): -2.124 -0.070 1.151 0.132 0.085 0.131 RESID 141 (A): -3.415 -0.176 1.096 0.723 0.732 -0.110 RESID 142 (L): -0.919 -0.250 1.117 1.092 -1.046 0.166 RESID 143 (S): 0.761 0.173 -0.567 -0.899 1.218 0.042 RESID 144 (P): ----- 0.222 -0.172 -0.915 0.065 ----- RESID 145 (E): 3.164 0.114 -1.482 0.233 0.331 -0.093 RESID 146 (R): -0.174 0.425 -0.068 -3.194 0.447 -0.396 RESID 149 (P): ----- 0.124 0.176 0.168 0.183 ----- RESID 150 (G): -0.063 ----- -2.082 0.480 ----- 0.354 RESID 151 (P): ----- 0.071 0.886 -0.227 0.700 ----- RESID 152 (A): -3.126 -0.046 0.087 1.206 -0.036 0.179 RESID 153 (V): -3.552 0.783 0.813 -2.071 1.753 0.067 RESID 154 (T): -5.020 0.011 -1.056 -0.460 0.099 0.555 RESID 155 (L): 2.503 -0.309 -1.731 -0.314 0.875 0.243 RESID 156 (M): 5.155 0.021 -0.193 0.373 -0.526 0.016 RESID 157 (V): -3.225 0.336 0.543 -0.693 2.292 -0.707 RESID 158 (D): 1.451 -0.023 -0.306 0.140 0.043 0.451 RESID 159 (E): -2.606 -0.182 -0.747 0.609 -0.366 -0.168 RESID 160 (S): -2.598 -0.179 0.568 0.039 0.334 -0.508 RESID 161 (C): 1.196 -0.035 0.660 0.008 -1.717 0.200 RESID 162 (W): 4.235 -0.170 0.487 1.576 -0.034 -0.703 RESID 163 (L): -1.161 -0.195 1.556 0.399 0.866 -0.087 RESID 164 (R): -0.780 -0.466 -0.417 1.245 -0.103 0.052 RESID 165 (M): -2.813 -0.189 -0.176 -0.137 -0.524 0.205 RESID 166 (L): -1.797 -0.216 -0.139 -0.102 0.422 -0.417 RESID 167 (P): ----- -0.018 -0.244 0.363 -0.779 ----- RESID 168 (Q): -1.106 0.210 2.014 -1.550 -0.371 0.006 RESID 169 (V): -3.116 0.316 1.867 -0.873 -0.412 0.101 RESID 170 (L): -2.358 -0.129 1.232 1.250 1.708 0.049 RESID 171 (T): -4.491 0.399 -1.185 -1.265 1.453 -0.289 RESID 172 (E): -1.271 -0.285 0.878 0.880 0.580 0.197 RESID 173 (E): -2.559 -0.133 -0.274 1.025 -0.305 0.011 RESID 174 (A): -2.467 -0.205 -0.181 -0.203 0.230 -0.445 RESID 175 (A): 0.182 -0.276 -0.049 0.889 2.986 -0.385 RESID 176 (N): -7.512 0.206 1.789 -2.411 -0.141 0.410 RESID 177 (S): -6.129 0.383 0.897 0.676 0.189 0.637 RESID 178 (E): -0.800 0.658 -0.145 -0.427 -0.042 0.383 RESID 179 (I): 0.281 0.305 -1.846 0.869 2.780 -0.661 RESID 180 (Y): -2.488 -0.019 -1.116 -0.945 0.462 -0.803 RESID 181 (R): 1.740 -0.247 0.944 0.471 -1.362 0.159 RESID 182 (K): 4.894 0.044 0.401 0.447 0.350 0.273 RESID 183 (D): 1.313 -0.083 -0.322 0.862 -1.145 0.392 RESID 184 (D): 2.022 0.126 -0.199 -0.179 0.245 0.130 RESID 185 (A): 2.797 0.147 -0.944 0.348 1.141 0.242 RESID 186 (L): -3.715 0.206 -0.441 -0.900 1.071 -0.004 RESID 187 (W): -3.687 -0.349 -1.445 -0.596 -0.554 -0.632 RESID 188 (C): -2.125 0.349 -1.212 -1.648 0.498 -0.403 RESID 189 (R): 3.832 0.364 0.378 -0.513 1.728 0.098 RESID 190 (V): 2.911 -0.237 2.161 1.129 0.118 0.058 RESID 191 (T): 0.196 -0.247 -0.672 0.032 -0.771 -0.154 RESID 192 (K): -0.295 -0.036 -2.864 0.964 0.877 -0.339 RESID 193 (V): -5.142 0.122 0.786 1.617 -0.646 -0.332 RESID 194 (V): 1.234 0.011 -0.861 -0.582 1.202 -0.135 RESID 195 (P): ----- -0.094 -0.947 -0.697 -0.096 ----- RESID 196 (S): -5.271 -0.746 0.890 -0.141 0.354 -0.336 RESID 197 (G): 2.056 ----- -0.113 0.184 ----- 0.107 RESID 198 (G): 1.612 ----- -0.937 1.155 ----- 1.010 RESID 199 (L): -0.342 0.037 0.147 0.506 0.031 -0.313 RESID 200 (L): 0.754 0.643 0.059 1.362 1.107 -0.409 RESID 201 (Y): 2.470 -0.123 0.485 0.841 1.244 0.715 RESID 202 (V): 4.631 0.826 -2.372 -1.535 2.816 0.025 RESID 203 (R): -2.810 -0.443 0.216 -0.068 1.609 0.006 RESID 204 (L): -0.727 -0.028 -0.983 0.404 -2.806 0.783 RESID 205 (V): 2.598 0.119 0.113 -0.364 -0.077 0.523 RESID 206 (T): -3.171 -0.130 0.357 0.925 0.123 0.260 RESID 207 (E): 1.860 -0.120 ----- 0.069 -0.097 -0.269 RESID 210 (G): ----- ----- 0.033 -0.094 ----- ----- RESID 211 (A): 1.855 -0.260 ----- 0.300 -2.059 0.732 RESID 219 (P): ----- -0.088 0.632 0.299 -0.230 ----- RESID 220 (V): -4.345 0.170 0.072 -0.538 0.388 -0.228 RESID 221 (E): -2.428 0.121 -0.710 -2.724 0.905 -0.144 RESID 222 (P): ----- -0.013 1.310 0.876 -0.165 ----- RESID 223 (G): -0.436 ----- 0.138 0.463 ----- -0.004 RESID 224 (G): -2.688 ----- -0.321 0.388 ----- -0.255 RESID 225 (L): -0.456 -0.273 -0.530 0.163 -0.242 0.562 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 102 Average Difference: 0.898 +/- 2.740 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 120 Average Difference: -0.019 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 110 Average Difference: 0.178 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 112 Average Difference: -0.012 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 102 Average Difference: -0.430 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 102 Average Difference: -0.016 +/- 0.402 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 122.185 -0.496 RESID 101 (W): HA 4.939 4.939 4.878 0.061 RESID 101 (W): C 175.716 175.716 174.600 1.116 RESID 101 (W): CA 56.771 56.771 55.519 1.252 RESID 101 (W): CB 29.973 29.973 30.141 -0.168 RESID 101 (W): H 8.581 8.581 8.148 0.433 RESID 104 (P): HA 4.226 4.226 4.593 -0.367 RESID 104 (P): C 177.413 177.413 176.192 1.221 RESID 104 (P): CA 62.522 62.522 61.315 1.207 RESID 104 (P): CB 32.719 32.719 33.012 -0.293 RESID 105 (E): N 119.946 119.946 119.768 0.178 RESID 105 (E): HA 4.149 4.149 4.187 -0.038 RESID 105 (E): C 177.649 177.649 176.893 0.756 RESID 105 (E): CA 58.786 58.786 58.073 0.713 RESID 105 (E): CB 29.973 29.973 29.364 0.609 RESID 105 (E): H 8.673 8.673 8.707 -0.034 RESID 106 (E): N 116.207 116.207 118.374 -2.167 RESID 106 (E): HA 4.052 4.052 4.286 -0.234 RESID 106 (E): C 174.918 174.918 175.613 -0.695 RESID 106 (E): CA 59.459 59.459 57.291 2.168 RESID 106 (E): CB 32.021 32.021 29.738 2.283 RESID 106 (E): H 9.385 9.385 8.598 0.787 RESID 107 (L): N 117.569 117.569 118.363 -0.794 RESID 107 (L): HA 5.163 5.163 4.666 0.497 RESID 107 (L): C 174.044 174.044 176.394 -2.350 RESID 107 (L): CA 52.618 52.618 54.203 -1.585 RESID 107 (L): CB 46.059 46.059 43.808 2.251 RESID 107 (L): H 7.713 7.713 7.174 0.539 RESID 108 (E): N 115.925 115.925 121.281 -5.356 RESID 108 (E): HA 4.045 4.045 4.735 -0.690 RESID 108 (E): C 173.046 173.046 174.036 -0.990 RESID 108 (E): CA 53.654 53.654 54.666 -1.012 RESID 108 (E): CB 32.770 32.770 33.989 -1.219 RESID 108 (E): H 8.756 8.756 9.140 -0.384 RESID 109 (L): N 123.332 123.332 127.671 -4.339 RESID 109 (L): HA 4.394 4.394 4.525 -0.131 RESID 109 (L): C 175.840 175.840 175.014 0.826 RESID 109 (L): CA 52.430 52.430 53.325 -0.895 RESID 109 (L): CB 41.969 41.969 41.766 0.203 RESID 109 (L): H 7.578 7.578 8.330 -0.752 RESID 110 (A): N 128.901 128.901 130.321 -1.420 RESID 110 (A): HA 4.503 4.503 4.668 -0.165 RESID 110 (A): C 175.118 175.118 175.214 -0.096 RESID 110 (A): CA 50.489 50.489 50.491 -0.002 RESID 110 (A): CB 21.980 21.980 22.935 -0.955 RESID 110 (A): H 8.682 8.682 9.002 -0.320 RESID 111 (L): N 121.899 121.899 122.191 -0.292 RESID 111 (L): HA 4.912 4.912 5.272 -0.360 RESID 111 (L): C 176.659 176.659 177.031 -0.372 RESID 111 (L): CA 53.987 53.987 53.651 0.336 RESID 111 (L): CB 44.021 44.021 42.060 1.961 RESID 111 (L): H 8.152 8.152 8.605 -0.453 RESID 112 (Q): N 124.125 124.125 123.610 0.515 RESID 112 (Q): HA 4.516 4.516 4.608 -0.092 RESID 112 (Q): C 175.433 175.433 175.850 -0.417 RESID 112 (Q): CA 55.219 55.219 54.229 0.990 RESID 112 (Q): CB 31.022 31.022 30.429 0.593 RESID 112 (Q): H 8.824 8.824 8.190 0.634 RESID 113 (D): N 128.737 128.737 124.349 4.388 RESID 113 (D): HA 4.300 4.300 4.290 0.010 RESID 113 (D): C 176.072 176.072 176.008 0.064 RESID 113 (D): CA 55.627 55.627 55.133 0.494 RESID 113 (D): CB 39.773 39.773 40.065 -0.292 RESID 113 (D): H 9.515 9.515 9.161 0.354 RESID 114 (G): N 103.271 103.271 104.900 -1.629 RESID 114 (G): C 173.692 173.692 173.822 -0.130 RESID 114 (G): CA 45.514 45.514 45.098 0.416 RESID 114 (G): H 8.530 8.530 8.678 -0.148 RESID 115 (Q): N 119.635 119.635 116.550 3.085 RESID 115 (Q): HA 4.649 4.649 4.603 0.046 RESID 115 (Q): C 175.094 175.094 174.191 0.903 RESID 115 (Q): CA 53.785 53.785 53.315 0.470 RESID 115 (Q): CB 31.045 31.045 31.151 -0.106 RESID 115 (Q): H 7.842 7.842 7.916 -0.074 RESID 116 (R): N 124.694 124.694 121.657 3.037 RESID 116 (R): HA 4.718 4.718 4.257 0.461 RESID 116 (R): C 175.702 175.702 175.944 -0.242 RESID 116 (R): CA 56.621 56.621 57.023 -0.402 RESID 116 (R): CB 30.348 30.348 30.146 0.202 RESID 116 (R): H 8.727 8.727 8.759 -0.032 RESID 117 (C): N 121.704 121.704 123.115 -1.411 RESID 117 (C): HA 4.950 4.950 4.712 0.238 RESID 117 (C): C 171.624 171.624 172.476 -0.852 RESID 117 (C): CA 56.249 56.249 56.696 -0.447 RESID 117 (C): CB 30.804 30.804 30.811 -0.007 RESID 117 (C): H 8.893 8.893 8.979 -0.086 RESID 118 (V): N 120.210 120.210 122.854 -2.644 RESID 118 (V): HA 4.562 4.562 4.964 -0.402 RESID 118 (V): C 174.374 174.374 174.123 0.251 RESID 118 (V): CA 61.711 61.711 60.224 1.487 RESID 118 (V): CB 33.294 33.294 32.947 0.346 RESID 118 (V): H 8.236 8.236 8.438 -0.202 RESID 119 (R): N 127.170 127.170 125.380 1.790 RESID 119 (R): HA 5.185 5.185 5.195 -0.010 RESID 119 (R): C 174.449 174.449 174.459 -0.010 RESID 119 (R): CA 53.298 53.298 53.694 -0.396 RESID 119 (R): CB 35.028 35.028 35.390 -0.362 RESID 119 (R): H 9.065 9.065 9.145 -0.080 RESID 120 (A): N 125.495 125.495 124.390 1.105 RESID 120 (A): HA 4.552 4.552 4.873 -0.321 RESID 120 (A): C 178.901 178.901 176.805 2.096 RESID 120 (A): CA 52.523 52.523 51.317 1.206 RESID 120 (A): CB 18.751 18.751 20.112 -1.361 RESID 120 (A): H 8.799 8.799 8.994 -0.195 RESID 121 (R): N 125.858 125.858 127.547 -1.689 RESID 121 (R): HA 4.170 4.170 4.196 -0.026 RESID 121 (R): C 175.255 175.255 176.762 -1.507 RESID 121 (R): CA 57.952 57.952 57.478 0.474 RESID 121 (R): CB 31.133 31.133 30.664 0.469 RESID 121 (R): H 9.321 9.321 8.306 1.015 RESID 122 (L): N 118.332 118.332 122.007 -3.675 RESID 122 (L): HA 4.582 4.582 4.407 0.175 RESID 122 (L): C 174.106 174.106 176.161 -2.055 RESID 122 (L): CA 53.163 53.163 54.620 -1.457 RESID 122 (L): CB 43.568 43.568 42.535 1.033 RESID 122 (L): H 7.687 7.687 8.090 -0.403 RESID 123 (S): N 112.317 112.317 118.034 -5.717 RESID 123 (S): HA 4.765 4.765 4.543 0.222 RESID 123 (S): C 174.796 174.796 174.090 0.706 RESID 123 (S): CA 58.708 58.708 58.693 0.015 RESID 123 (S): CB 63.021 63.021 63.495 -0.474 RESID 123 (S): H 8.177 8.177 8.467 -0.290 RESID 124 (L): N 125.721 125.721 127.669 -1.948 RESID 124 (L): HA 4.740 4.740 4.575 0.165 RESID 124 (L): C 176.310 176.310 176.420 -0.110 RESID 124 (L): CA 53.137 53.137 53.993 -0.856 RESID 124 (L): CB 43.051 43.051 43.205 -0.154 RESID 124 (L): H 9.345 9.345 8.032 1.313 RESID 125 (T): N 113.632 113.632 117.839 -4.207 RESID 125 (T): HA 4.234 4.234 4.397 -0.163 RESID 125 (T): C 173.231 173.231 174.110 -0.879 RESID 125 (T): CA 60.434 60.434 59.738 0.696 RESID 125 (T): CB 70.534 70.534 70.325 0.209 RESID 125 (T): H 7.415 7.415 8.458 -1.043 RESID 126 (E): N 121.126 121.126 122.843 -1.717 RESID 126 (E): HA 3.449 3.449 4.076 -0.627 RESID 126 (E): C 177.541 177.541 177.351 0.190 RESID 126 (E): CA 58.258 58.258 58.456 -0.198 RESID 126 (E): CB 29.257 29.257 29.538 -0.281 RESID 126 (E): H 8.252 8.252 8.598 -0.346 RESID 127 (G): N 114.185 114.185 112.513 1.672 RESID 127 (G): C 174.618 174.618 173.739 0.879 RESID 127 (G): CA 44.839 44.839 45.016 -0.177 RESID 127 (G): H 8.747 8.747 9.066 -0.319 RESID 128 (L): N 125.575 125.575 123.936 1.639 RESID 128 (L): HA 4.002 4.002 4.361 -0.359 RESID 128 (L): C 175.097 175.097 174.883 0.214 RESID 128 (L): CA 56.743 56.743 55.667 1.076 RESID 128 (L): CB 41.777 41.777 42.551 -0.774 RESID 128 (L): H 7.386 7.386 7.365 0.021 RESID 129 (S): N 117.876 117.876 119.346 -1.470 RESID 129 (S): HA 5.632 5.632 5.349 0.282 RESID 129 (S): C 172.463 172.463 173.219 -0.756 RESID 129 (S): CA 56.679 56.679 56.878 -0.199 RESID 129 (S): CB 67.201 67.201 66.064 1.137 RESID 129 (S): H 7.844 7.844 7.903 -0.059 RESID 130 (W): N 121.053 121.053 123.460 -2.407 RESID 130 (W): HA 5.277 5.277 5.005 0.272 RESID 130 (W): C 173.949 173.949 176.422 -2.473 RESID 130 (W): CA 58.001 58.001 57.006 0.995 RESID 130 (W): CB 32.937 32.937 31.355 1.582 RESID 130 (W): H 9.715 9.715 9.016 0.699 RESID 131 (G): N 109.234 109.234 108.181 1.053 RESID 131 (G): C 169.780 169.780 172.351 -2.571 RESID 131 (G): CA 43.517 43.517 43.715 -0.198 RESID 131 (G): H 8.040 8.040 8.474 -0.434 RESID 132 (P): HA 2.708 2.708 3.546 -0.838 RESID 132 (P): C 175.245 175.245 175.487 -0.242 RESID 132 (P): CA 60.742 60.742 61.592 -0.850 RESID 132 (P): CB 35.037 35.037 31.031 4.006 RESID 133 (F): N 118.611 118.611 124.370 -5.759 RESID 133 (F): HA 4.556 4.556 4.526 0.030 RESID 133 (F): C 174.561 174.561 174.871 -0.310 RESID 133 (F): CA 55.647 55.647 56.611 -0.964 RESID 133 (F): CB 41.031 41.031 41.725 -0.694 RESID 133 (F): H 8.854 8.854 8.450 0.404 RESID 134 (Y): N 122.925 122.925 119.832 3.093 RESID 134 (Y): HA 4.753 4.753 4.639 0.114 RESID 134 (Y): C 175.261 175.261 175.933 -0.672 RESID 134 (Y): CA 58.290 58.290 57.589 0.701 RESID 134 (Y): CB 38.154 38.154 38.742 -0.588 RESID 134 (Y): H 8.735 8.735 8.668 0.067 RESID 135 (G): N 111.845 111.845 112.066 -0.221 RESID 135 (G): C 171.876 171.876 172.572 -0.696 RESID 135 (G): CA 44.964 44.964 44.939 0.025 RESID 135 (G): H 7.892 7.892 8.026 -0.134 RESID 136 (S): N 111.553 111.553 115.624 -4.071 RESID 136 (S): HA 4.603 4.603 4.843 -0.240 RESID 136 (S): C 171.887 171.887 173.175 -1.288 RESID 136 (S): CA 57.276 57.276 57.703 -0.427 RESID 136 (S): CB 65.882 65.882 66.041 -0.159 RESID 136 (S): H 8.719 8.719 8.710 0.009 RESID 137 (I): N 122.010 122.010 124.353 -2.343 RESID 137 (I): HA 4.559 4.559 4.314 0.245 RESID 137 (I): C 175.751 175.751 174.573 1.178 RESID 137 (I): CA 60.788 60.788 61.116 -0.328 RESID 137 (I): CB 39.372 39.372 38.979 0.393 RESID 137 (I): H 8.609 8.609 8.700 -0.091 RESID 138 (Q): N 127.192 127.192 126.826 0.366 RESID 138 (Q): HA 4.686 4.686 4.526 0.160 RESID 138 (Q): C 175.218 175.218 175.324 -0.106 RESID 138 (Q): CA 54.394 54.394 54.486 -0.092 RESID 138 (Q): CB 31.463 31.463 28.077 3.386 RESID 138 (Q): H 8.897 8.897 8.589 0.308 RESID 139 (T): N 118.272 118.272 117.637 0.635 RESID 139 (T): HA 4.822 4.822 4.529 0.293 RESID 139 (T): C 174.453 174.453 174.147 0.306 RESID 139 (T): CA 61.273 61.273 62.110 -0.837 RESID 139 (T): CB 69.879 69.879 69.336 0.543 RESID 139 (T): H 8.614 8.614 8.282 0.332 RESID 140 (R): N 125.609 125.609 128.900 -3.291 RESID 140 (R): HA 4.368 4.368 4.379 -0.011 RESID 140 (R): C 175.791 175.791 175.462 0.329 RESID 140 (R): CA 56.130 56.130 56.109 0.021 RESID 140 (R): CB 31.394 31.394 31.212 0.181 RESID 140 (R): H 8.427 8.427 8.184 0.243 RESID 141 (A): N 126.259 126.259 120.923 5.336 RESID 141 (A): HA 4.321 4.321 4.098 0.223 RESID 141 (A): C 177.438 177.438 176.229 1.209 RESID 141 (A): CA 52.549 52.549 52.396 0.153 RESID 141 (A): CB 19.065 19.065 17.634 1.431 RESID 141 (A): H 8.514 8.514 8.231 0.283 RESID 142 (L): N 121.708 121.708 120.486 1.222 RESID 142 (L): HA 4.366 4.366 4.462 -0.096 RESID 142 (L): C 177.090 177.090 175.977 1.113 RESID 142 (L): CA 54.990 54.990 54.759 0.231 RESID 142 (L): CB 42.582 42.582 42.634 -0.052 RESID 142 (L): H 8.197 8.197 7.763 0.434 RESID 143 (S): N 118.236 118.236 122.563 -4.327 RESID 143 (S): HA 4.845 4.845 5.067 -0.222 RESID 143 (S): C 173.493 173.493 172.927 0.566 RESID 143 (S): CA 55.931 55.931 55.461 0.470 RESID 143 (S): CB 64.046 64.046 63.753 0.293 RESID 143 (S): H 8.418 8.418 8.328 0.090 RESID 144 (P): HA 4.425 4.425 4.363 0.062 RESID 144 (P): C 177.228 177.228 176.618 0.610 RESID 144 (P): CA 64.026 64.026 64.656 -0.630 RESID 144 (P): CB 32.005 32.005 31.837 0.168 RESID 145 (E): N 118.249 118.249 116.235 2.014 RESID 145 (E): HA 4.264 4.264 4.177 0.087 RESID 145 (E): C 176.258 176.258 176.259 -0.001 RESID 145 (E): CA 57.105 57.105 56.121 0.984 RESID 145 (E): CB 29.558 29.558 28.686 0.872 RESID 145 (E): H 8.479 8.479 8.444 0.035 RESID 146 (R): N 119.556 119.556 115.638 3.918 RESID 146 (R): HA 4.357 4.357 4.017 0.340 RESID 146 (R): C 175.537 175.537 176.400 -0.863 RESID 146 (R): CA 55.963 55.963 56.764 -0.801 RESID 146 (R): CB 29.289 29.289 26.953 2.336 RESID 146 (R): H 7.814 7.814 8.268 -0.454 RESID 149 (P): HA 4.467 4.467 4.743 -0.276 RESID 149 (P): C 177.074 177.074 176.178 0.896 RESID 149 (P): CA 63.412 63.412 62.147 1.265 RESID 149 (P): CB 32.238 32.238 30.670 1.568 RESID 150 (G): N 108.783 108.783 110.962 -2.179 RESID 150 (G): C 171.221 171.221 171.549 -0.328 RESID 150 (G): CA 44.560 44.560 45.276 -0.716 RESID 150 (G): H 8.139 8.139 7.741 0.398 RESID 151 (P): HA 4.481 4.481 4.526 -0.045 RESID 151 (P): C 176.909 176.909 175.614 1.295 RESID 151 (P): CA 62.663 62.663 62.620 0.043 RESID 151 (P): CB 32.428 32.428 30.524 1.904 RESID 152 (A): N 124.176 124.176 127.114 -2.938 RESID 152 (A): HA 4.250 4.250 4.505 -0.255 RESID 152 (A): C 177.242 177.242 177.714 -0.472 RESID 152 (A): CA 53.534 53.534 53.434 0.100 RESID 152 (A): CB 19.332 19.332 19.337 -0.005 RESID 152 (A): H 8.638 8.638 7.848 0.790 RESID 153 (V): N 116.171 116.171 119.574 -3.403 RESID 153 (V): HA 4.906 4.906 4.224 0.682 RESID 153 (V): C 175.243 175.243 174.786 0.457 RESID 153 (V): CA 60.323 60.323 60.995 -0.672 RESID 153 (V): CB 34.073 34.073 32.993 1.080 RESID 153 (V): H 7.655 7.655 7.661 -0.006 RESID 154 (T): N 117.976 117.976 119.825 -1.849 RESID 154 (T): HA 4.547 4.547 4.469 0.078 RESID 154 (T): C 172.201 172.201 174.519 -2.318 RESID 154 (T): CA 60.572 60.572 59.960 0.612 RESID 154 (T): CB 71.880 71.880 70.363 1.517 RESID 154 (T): H 8.834 8.834 8.170 0.664 RESID 155 (L): N 125.573 125.573 117.805 7.768 RESID 155 (L): HA 4.435 4.435 4.307 0.128 RESID 155 (L): C 174.919 174.919 177.066 -2.147 RESID 155 (L): CA 54.200 54.200 55.435 -1.236 RESID 155 (L): CB 43.344 43.344 41.718 1.626 RESID 155 (L): H 8.725 8.725 8.344 0.381 RESID 156 (M): N 129.631 129.631 124.531 5.100 RESID 156 (M): HA 4.831 4.831 4.690 0.141 RESID 156 (M): C 174.332 174.332 174.660 -0.328 RESID 156 (M): CA 54.277 54.277 54.855 -0.578 RESID 156 (M): CB 30.842 30.842 32.163 -1.321 RESID 156 (M): H 9.046 9.046 8.946 0.100 RESID 157 (V): N 114.943 114.943 118.792 -3.849 RESID 157 (V): HA 4.781 4.781 4.531 0.250 RESID 157 (V): C 175.150 175.150 174.928 0.222 RESID 157 (V): CA 58.419 58.419 58.602 -0.183 RESID 157 (V): CB 36.266 36.266 33.877 2.389 RESID 157 (V): H 7.392 7.392 7.782 -0.390 RESID 158 (D): N 121.797 121.797 119.863 1.934 RESID 158 (D): HA 4.490 4.490 4.461 0.029 RESID 158 (D): C 177.393 177.393 177.774 -0.381 RESID 158 (D): CA 55.171 55.171 54.615 0.556 RESID 158 (D): CB 42.484 42.484 41.816 0.668 RESID 158 (D): H 8.917 8.917 8.565 0.352 RESID 159 (E): N 122.457 122.457 125.067 -2.610 RESID 159 (E): HA 3.867 3.867 4.058 -0.191 RESID 159 (E): C 177.007 177.007 176.950 0.057 RESID 159 (E): CA 59.472 59.472 58.714 0.758 RESID 159 (E): CB 29.512 29.512 29.473 0.039 RESID 159 (E): H 8.778 8.778 8.861 -0.083 RESID 160 (S): N 111.958 111.958 112.567 -0.609 RESID 160 (S): HA 4.369 4.369 4.541 -0.172 RESID 160 (S): C 174.257 174.257 173.754 0.503 RESID 160 (S): CA 58.486 58.486 57.529 0.957 RESID 160 (S): CB 63.796 63.796 63.810 -0.014 RESID 160 (S): H 8.346 8.346 8.401 -0.055 RESID 161 (C): N 124.230 124.230 122.663 1.567 RESID 161 (C): HA 4.325 4.325 4.569 -0.244 RESID 161 (C): C 177.266 177.266 176.981 0.285 RESID 161 (C): CA 59.255 59.255 58.748 0.507 RESID 161 (C): CB 27.776 27.776 29.249 -1.473 RESID 161 (C): H 7.860 7.860 7.797 0.063 RESID 162 (W): N 132.216 132.216 127.366 4.850 RESID 162 (W): HA 4.261 4.261 4.549 -0.288 RESID 162 (W): C 176.655 176.655 176.600 0.055 RESID 162 (W): CA 59.570 59.570 58.470 1.100 RESID 162 (W): CB 27.763 27.763 27.883 -0.119 RESID 162 (W): H 8.297 8.297 9.062 -0.765 RESID 163 (L): N 118.647 118.647 119.323 -0.676 RESID 163 (L): HA 3.156 3.156 3.297 -0.141 RESID 163 (L): C 179.052 179.052 177.996 1.056 RESID 163 (L): CA 56.800 56.800 56.637 0.163 RESID 163 (L): CB 41.697 41.697 40.550 1.147 RESID 163 (L): H 6.557 6.557 6.599 -0.042 RESID 164 (R): N 114.192 114.192 114.105 0.087 RESID 164 (R): HA 3.842 3.842 4.278 -0.436 RESID 164 (R): C 176.507 176.507 176.893 -0.386 RESID 164 (R): CA 58.043 58.043 56.762 1.281 RESID 164 (R): CB 30.289 30.289 30.576 -0.287 RESID 164 (R): H 7.380 7.380 7.270 0.110 RESID 165 (M): N 115.197 115.197 118.700 -3.503 RESID 165 (M): HA 4.394 4.394 4.415 -0.021 RESID 165 (M): C 176.330 176.330 176.181 0.149 RESID 165 (M): CA 55.206 55.206 56.513 -1.307 RESID 165 (M): CB 33.038 33.038 33.842 -0.804 RESID 165 (M): H 7.893 7.893 7.659 0.234 RESID 166 (L): N 118.629 118.629 121.272 -2.643 RESID 166 (L): HA 4.432 4.432 4.643 -0.211 RESID 166 (L): C 174.419 174.419 174.401 0.018 RESID 166 (L): CA 52.573 52.573 51.916 0.657 RESID 166 (L): CB 42.127 42.127 41.925 0.202 RESID 166 (L): H 6.970 6.970 7.273 -0.303 RESID 167 (P): HA 4.540 4.540 4.453 0.087 RESID 167 (P): C 175.900 175.900 176.178 -0.278 RESID 167 (P): CA 63.100 63.100 62.933 0.167 RESID 167 (P): CB 31.647 31.647 32.191 -0.544 RESID 168 (Q): N 122.538 122.538 123.475 -0.937 RESID 168 (Q): HA 5.512 5.512 4.950 0.562 RESID 168 (Q): C 177.666 177.666 176.039 1.627 RESID 168 (Q): CA 54.104 54.104 55.826 -1.722 RESID 168 (Q): CB 29.767 29.767 29.498 0.268 RESID 168 (Q): H 8.520 8.520 8.534 -0.014 RESID 169 (V): N 116.078 116.078 120.045 -3.967 RESID 169 (V): HA 4.859 4.859 4.576 0.283 RESID 169 (V): C 176.343 176.343 175.439 0.904 RESID 169 (V): CA 58.940 58.940 60.014 -1.074 RESID 169 (V): CB 34.611 34.611 34.245 0.366 RESID 169 (V): H 9.070 9.070 8.971 0.099 RESID 170 (L): N 118.127 118.127 122.105 -3.978 RESID 170 (L): HA 4.592 4.592 4.489 0.103 RESID 170 (L): C 178.106 178.106 176.738 1.368 RESID 170 (L): CA 55.888 55.888 57.275 -1.387 RESID 170 (L): CB 43.934 43.934 41.210 2.724 RESID 170 (L): H 8.616 8.616 8.612 0.004 RESID 171 (T): N 106.822 106.822 108.664 -1.842 RESID 171 (T): HA 4.795 4.795 4.402 0.393 RESID 171 (T): C 174.293 174.293 175.358 -1.065 RESID 171 (T): CA 58.935 58.935 60.774 -1.839 RESID 171 (T): CB 71.215 71.215 70.204 1.011 RESID 171 (T): H 7.224 7.224 7.649 -0.425 RESID 172 (E): N 121.961 121.961 121.815 0.146 RESID 172 (E): HA 3.836 3.836 4.133 -0.297 RESID 172 (E): C 178.898 178.898 177.536 1.362 RESID 172 (E): CA 59.547 59.547 58.920 0.627 RESID 172 (E): CB 29.759 29.759 28.948 0.811 RESID 172 (E): H 9.059 9.059 8.845 0.214 RESID 173 (E): N 117.271 117.271 119.586 -2.315 RESID 173 (E): HA 3.977 3.977 4.164 -0.187 RESID 173 (E): C 177.243 177.243 177.393 -0.150 RESID 173 (E): CA 59.538 59.538 58.454 1.084 RESID 173 (E): CB 29.077 29.077 29.314 -0.237 RESID 173 (E): H 8.683 8.683 8.612 0.071 RESID 174 (A): N 118.548 118.548 120.410 -1.862 RESID 174 (A): HA 4.151 4.151 4.315 -0.164 RESID 174 (A): C 177.191 177.191 177.513 -0.322 RESID 174 (A): CA 52.406 52.406 52.656 -0.250 RESID 174 (A): CB 19.554 19.554 18.622 0.932 RESID 174 (A): H 7.246 7.246 7.494 -0.248 RESID 175 (A): N 121.587 121.587 120.608 0.979 RESID 175 (A): HA 4.277 4.277 4.458 -0.181 RESID 175 (A): C 176.928 176.928 176.917 0.011 RESID 175 (A): CA 51.969 51.969 51.718 0.252 RESID 175 (A): CB 21.709 21.709 20.089 1.620 RESID 175 (A): H 7.251 7.251 7.346 -0.095 RESID 176 (N): N 115.090 115.090 117.265 -2.175 RESID 176 (N): HA 4.831 4.831 5.177 -0.346 RESID 176 (N): C 176.966 176.966 174.602 2.364 RESID 176 (N): CA 51.821 51.821 52.097 -0.276 RESID 176 (N): CB 38.915 38.915 41.022 -2.107 RESID 176 (N): H 8.906 8.906 8.740 0.166 RESID 177 (S): N 108.922 108.922 114.806 -5.884 RESID 177 (S): HA 5.768 5.768 5.626 0.142 RESID 177 (S): C 174.000 174.000 172.771 1.229 RESID 177 (S): CA 57.727 57.727 57.657 0.070 RESID 177 (S): CB 66.424 66.424 65.835 0.589 RESID 177 (S): H 8.233 8.233 7.825 0.408 RESID 178 (E): N 119.202 119.202 121.027 -1.825 RESID 178 (E): HA 5.781 5.781 5.422 0.359 RESID 178 (E): C 174.864 174.864 175.005 -0.141 RESID 178 (E): CA 54.313 54.313 54.426 -0.113 RESID 178 (E): CB 33.502 33.502 33.815 -0.313 RESID 178 (E): H 9.621 9.621 9.423 0.198 RESID 179 (I): N 122.055 122.055 121.502 0.553 RESID 179 (I): HA 5.569 5.569 5.162 0.407 RESID 179 (I): C 173.122 173.122 175.011 -1.889 RESID 179 (I): CA 59.640 59.640 58.746 0.894 RESID 179 (I): CB 40.847 40.847 37.651 3.196 RESID 179 (I): H 8.330 8.330 8.992 -0.662 RESID 180 (Y): N 122.320 122.320 125.754 -3.434 RESID 180 (Y): HA 5.146 5.146 5.003 0.143 RESID 180 (Y): C 171.960 171.960 173.063 -1.103 RESID 180 (Y): CA 54.643 54.643 55.845 -1.202 RESID 180 (Y): CB 41.379 41.379 41.000 0.379 RESID 180 (Y): H 8.485 8.485 9.291 -0.806 RESID 181 (R): N 121.212 121.212 121.438 -0.226 RESID 181 (R): HA 5.237 5.237 5.463 -0.226 RESID 181 (R): C 176.254 176.254 175.828 0.426 RESID 181 (R): CA 54.638 54.638 54.445 0.193 RESID 181 (R): CB 32.537 32.537 32.961 -0.424 RESID 181 (R): H 8.982 8.982 8.892 0.090 RESID 182 (K): N 127.593 127.593 123.909 3.684 RESID 182 (K): HA 4.527 4.527 4.549 -0.022 RESID 182 (K): C 175.574 175.574 175.077 0.497 RESID 182 (K): CA 56.775 56.775 56.802 -0.027 RESID 182 (K): CB 35.250 35.250 35.179 0.071 RESID 182 (K): H 9.295 9.295 9.224 0.071 RESID 183 (D): N 127.652 127.652 125.726 1.926 RESID 183 (D): HA 4.284 4.284 4.347 -0.063 RESID 183 (D): C 175.070 175.070 175.360 -0.290 RESID 183 (D): CA 56.480 56.480 55.838 0.642 RESID 183 (D): CB 39.068 39.068 39.750 -0.682 RESID 183 (D): H 9.479 9.479 9.209 0.270 RESID 184 (D): N 115.373 115.373 113.468 1.905 RESID 184 (D): HA 4.449 4.449 4.329 0.120 RESID 184 (D): C 174.163 174.163 173.699 0.464 RESID 184 (D): CA 55.076 55.076 55.056 0.020 RESID 184 (D): CB 40.167 40.167 40.894 -0.727 RESID 184 (D): H 8.835 8.835 8.719 0.116 RESID 185 (A): N 121.204 121.204 117.594 3.610 RESID 185 (A): HA 4.736 4.736 4.571 0.165 RESID 185 (A): C 174.769 174.769 175.228 -0.459 RESID 185 (A): CA 50.953 50.953 50.329 0.624 RESID 185 (A): CB 23.287 23.287 21.794 1.493 RESID 185 (A): H 7.907 7.907 7.281 0.626 RESID 186 (L): N 116.380 116.380 119.177 -2.797 RESID 186 (L): HA 5.202 5.202 5.071 0.131 RESID 186 (L): C 175.730 175.730 175.769 -0.039 RESID 186 (L): CA 53.001 53.001 53.555 -0.554 RESID 186 (L): CB 44.217 44.217 43.848 0.369 RESID 186 (L): H 8.700 8.700 8.566 0.134 RESID 187 (W): N 119.386 119.386 122.228 -2.842 RESID 187 (W): HA 4.899 4.899 5.063 -0.164 RESID 187 (W): C 173.711 173.711 175.104 -1.393 RESID 187 (W): CA 55.619 55.619 56.109 -0.490 RESID 187 (W): CB 32.305 32.305 31.864 0.441 RESID 187 (W): H 8.502 8.502 9.189 -0.687 RESID 188 (C): N 120.281 120.281 124.656 -4.375 RESID 188 (C): HA 5.980 5.980 5.885 0.095 RESID 188 (C): C 173.044 173.044 173.995 -0.951 RESID 188 (C): CA 55.965 55.965 56.700 -0.735 RESID 188 (C): CB 30.255 30.255 30.370 -0.115 RESID 188 (C): H 9.296 9.296 9.490 -0.194 RESID 189 (R): N 127.412 127.412 127.990 -0.578 RESID 189 (R): HA 5.763 5.763 5.519 0.244 RESID 189 (R): C 174.909 174.909 174.844 0.065 RESID 189 (R): CA 53.595 53.595 53.673 -0.078 RESID 189 (R): CB 35.422 35.422 34.035 1.387 RESID 189 (R): H 9.656 9.656 9.448 0.208 RESID 190 (V): N 126.214 126.214 125.526 0.688 RESID 190 (V): HA 4.385 4.385 4.876 -0.491 RESID 190 (V): C 178.228 178.228 176.497 1.731 RESID 190 (V): CA 63.620 63.620 62.086 1.534 RESID 190 (V): CB 32.536 32.536 32.248 0.288 RESID 190 (V): H 9.007 9.007 9.019 -0.012 RESID 191 (T): N 120.028 120.028 120.726 -0.698 RESID 191 (T): HA 4.405 4.405 4.359 0.046 RESID 191 (T): C 174.280 174.280 174.395 -0.115 RESID 191 (T): CA 62.039 62.039 63.331 -1.292 RESID 191 (T): CB 68.849 68.849 69.353 -0.504 RESID 191 (T): H 8.978 8.978 8.688 0.290 RESID 192 (K): N 121.245 121.245 120.062 1.183 RESID 192 (K): HA 4.611 4.611 4.494 0.117 RESID 192 (K): C 172.664 172.664 174.937 -2.273 RESID 192 (K): CA 54.687 54.687 54.925 -0.238 RESID 192 (K): CB 36.283 36.283 35.093 1.190 RESID 192 (K): H 7.601 7.601 7.456 0.145 RESID 193 (V): N 116.146 116.146 121.904 -5.758 RESID 193 (V): HA 4.072 4.072 4.270 -0.198 RESID 193 (V): C 177.044 177.044 176.420 0.624 RESID 193 (V): CA 63.908 63.908 63.034 0.874 RESID 193 (V): CB 31.718 31.718 32.041 -0.323 RESID 193 (V): H 8.041 8.041 8.417 -0.376 RESID 194 (V): N 129.003 129.003 128.135 0.868 RESID 194 (V): HA 4.651 4.651 4.602 0.049 RESID 194 (V): C 173.263 173.263 174.361 -1.098 RESID 194 (V): CA 58.747 58.747 59.703 -0.956 RESID 194 (V): CB 34.609 34.609 32.962 1.647 RESID 194 (V): H 8.061 8.061 8.408 -0.347 RESID 195 (P): HA 4.498 4.498 4.523 -0.025 RESID 195 (P): C 175.914 175.914 176.519 -0.605 RESID 195 (P): CA 61.990 61.990 62.634 -0.644 RESID 195 (P): CB 32.148 32.148 32.185 -0.037 RESID 196 (S): N 114.004 114.004 116.883 -2.879 RESID 196 (S): HA 3.441 3.441 4.215 -0.774 RESID 196 (S): C 176.302 176.302 175.737 0.565 RESID 196 (S): CA 60.396 60.396 59.839 0.557 RESID 196 (S): CB 62.734 62.734 62.140 0.594 RESID 196 (S): H 8.192 8.192 8.471 -0.279 RESID 197 (G): N 116.467 116.467 114.188 2.279 RESID 197 (G): C 174.257 174.257 174.201 0.056 RESID 197 (G): CA 45.198 45.198 45.285 -0.087 RESID 197 (G): H 8.741 8.741 9.106 -0.365 RESID 198 (G): N 109.849 109.849 107.085 2.764 RESID 198 (G): C 172.252 172.252 173.052 -0.800 RESID 198 (G): CA 44.867 44.867 43.678 1.189 RESID 198 (G): H 8.863 8.863 7.975 0.888 RESID 199 (L): N 121.635 121.635 122.040 -0.405 RESID 199 (L): HA 4.696 4.696 4.908 -0.212 RESID 199 (L): C 177.634 177.634 177.480 0.154 RESID 199 (L): CA 55.030 55.030 54.462 0.568 RESID 199 (L): CB 42.253 42.253 43.215 -0.962 RESID 199 (L): H 8.058 8.058 8.365 -0.307 RESID 200 (L): N 121.810 121.810 123.213 -1.403 RESID 200 (L): HA 4.930 4.930 4.615 0.315 RESID 200 (L): C 175.286 175.286 175.640 -0.354 RESID 200 (L): CA 54.772 54.772 54.457 0.315 RESID 200 (L): CB 44.270 44.270 43.383 0.887 RESID 200 (L): H 7.405 7.405 8.060 -0.655 RESID 201 (Y): N 119.080 119.080 118.573 0.507 RESID 201 (Y): HA 4.757 4.757 4.870 -0.113 RESID 201 (Y): C 175.450 175.450 175.331 0.119 RESID 201 (Y): CA 57.667 57.667 56.694 0.973 RESID 201 (Y): CB 42.420 42.420 41.417 1.003 RESID 201 (Y): H 9.097 9.097 9.337 -0.240 RESID 202 (V): N 126.404 126.404 123.368 3.036 RESID 202 (V): HA 5.288 5.288 5.112 0.175 RESID 202 (V): C 172.002 172.002 174.414 -2.412 RESID 202 (V): CA 58.901 58.901 59.664 -0.763 RESID 202 (V): CB 36.842 36.842 34.968 1.874 RESID 202 (V): H 9.190 9.190 8.984 0.206 RESID 203 (R): N 126.705 126.705 128.600 -1.895 RESID 203 (R): HA 5.182 5.182 5.196 -0.014 RESID 203 (R): C 175.399 175.399 174.735 0.664 RESID 203 (R): CA 53.671 53.671 53.805 -0.134 RESID 203 (R): CB 34.863 34.863 33.523 1.340 RESID 203 (R): H 8.172 8.172 9.019 -0.847 RESID 204 (L): N 124.736 124.736 125.854 -1.118 RESID 204 (L): HA 4.597 4.597 4.540 0.057 RESID 204 (L): C 175.703 175.703 176.745 -1.042 RESID 204 (L): CA 54.272 54.272 54.563 -0.291 RESID 204 (L): CB 40.785 40.785 43.069 -2.284 RESID 204 (L): H 8.779 8.779 8.580 0.199 RESID 205 (V): N 126.242 126.242 123.567 2.675 RESID 205 (V): HA 4.100 4.100 4.030 0.070 RESID 205 (V): C 175.724 175.724 175.930 -0.206 RESID 205 (V): CA 63.105 63.105 63.317 -0.212 RESID 205 (V): CB 32.380 32.380 32.886 -0.506 RESID 205 (V): H 8.847 8.847 7.891 0.956 RESID 206 (T): N 117.425 117.425 121.076 -3.651 RESID 206 (T): HA 4.357 4.357 4.443 -0.086 RESID 206 (T): C 174.554 174.554 173.682 0.872 RESID 206 (T): CA 61.378 61.378 61.115 0.263 RESID 206 (T): CB 69.877 69.877 69.865 0.012 RESID 206 (T): H 8.152 8.152 8.307 -0.155 RESID 207 (E): N 123.543 123.543 127.136 -3.593 RESID 207 (E): HA 4.426 4.426 4.640 -0.214 RESID 207 (E): CA 54.564 54.564 54.191 0.373 RESID 207 (E): CB 29.469 29.469 29.665 -0.196 RESID 207 (E): H 8.205 8.205 8.529 -0.324 RESID 210 (G): C 173.289 173.289 173.684 -0.395 RESID 210 (G): CA 45.022 45.022 44.445 0.577 RESID 211 (A): N 125.193 125.193 126.390 -1.197 RESID 211 (A): HA 4.591 4.591 4.800 -0.209 RESID 211 (A): CA 50.442 50.442 50.076 0.366 RESID 211 (A): CB 18.119 18.119 18.253 -0.134 RESID 211 (A): H 8.108 8.108 8.146 -0.038 RESID 219 (P): HA 4.438 4.438 4.428 0.010 RESID 219 (P): C 176.795 176.795 176.248 0.547 RESID 219 (P): CA 62.941 62.941 62.729 0.212 RESID 219 (P): CB 31.968 31.968 32.345 -0.377 RESID 220 (V): N 120.453 120.453 122.748 -2.295 RESID 220 (V): HA 4.106 4.106 4.024 0.082 RESID 220 (V): C 175.889 175.889 175.913 -0.024 RESID 220 (V): CA 62.035 62.035 62.833 -0.798 RESID 220 (V): CB 32.842 32.842 33.024 -0.182 RESID 220 (V): H 8.188 8.188 8.135 0.053 RESID 221 (E): N 126.286 126.286 129.025 -2.739 RESID 221 (E): HA 4.624 4.624 4.638 -0.014 RESID 221 (E): C 174.647 174.647 175.704 -1.057 RESID 221 (E): CA 54.194 54.194 53.381 0.813 RESID 221 (E): CB 29.494 29.494 30.271 -0.777 RESID 221 (E): H 8.473 8.473 8.548 -0.075 RESID 222 (P): HA 4.399 4.399 4.564 -0.165 RESID 222 (P): C 177.800 177.800 176.437 1.363 RESID 222 (P): CA 63.817 63.817 62.270 1.547 RESID 222 (P): CB 31.940 31.940 30.868 1.072 RESID 223 (G): N 109.659 109.659 107.825 1.834 RESID 223 (G): C 174.876 174.876 174.582 0.294 RESID 223 (G): CA 45.329 45.329 44.900 0.429 RESID 223 (G): H 8.537 8.537 7.448 1.089 RESID 224 (G): N 108.910 108.910 105.622 3.288 RESID 224 (G): C 173.972 173.972 174.271 -0.299 RESID 224 (G): CA 45.186 45.186 44.243 0.943 RESID 224 (G): H 8.257 8.257 7.868 0.389 RESID 225 (L): N 121.779 121.779 123.935 -2.156 RESID 225 (L): HA 4.362 4.362 4.361 0.001 RESID 225 (L): C 176.883 176.883 178.263 -1.380 RESID 225 (L): CA 54.765 54.765 55.559 -0.794 RESID 225 (L): CB 42.492 42.492 41.454 1.038 RESID 225 (L): H 8.109 8.109 8.537 -0.428 N HA C CA CB H RESID 104 (P): ----- -0.367 1.221 1.207 -0.293 ----- RESID 105 (E): 0.178 -0.038 0.756 0.713 0.609 -0.034 RESID 106 (E): -2.167 -0.234 -0.695 2.168 2.283 0.787 RESID 107 (L): -0.794 0.497 -2.350 -1.585 2.251 0.539 RESID 108 (E): -5.356 -0.690 -0.990 -1.012 -1.219 -0.384 RESID 109 (L): -4.339 -0.131 0.826 -0.895 0.203 -0.752 RESID 110 (A): -1.420 -0.165 -0.096 -0.002 -0.955 -0.320 RESID 111 (L): -0.292 -0.360 -0.372 0.336 1.961 -0.453 RESID 112 (Q): 0.515 -0.092 -0.417 0.990 0.593 0.634 RESID 113 (D): 4.388 0.010 0.064 0.494 -0.292 0.354 RESID 114 (G): -1.629 ----- -0.130 0.416 ----- -0.148 RESID 115 (Q): 3.085 0.046 0.903 0.470 -0.106 -0.074 RESID 116 (R): 3.037 0.461 -0.242 -0.402 0.202 -0.032 RESID 117 (C): -1.411 0.238 -0.852 -0.447 -0.007 -0.086 RESID 118 (V): -2.644 -0.402 0.251 1.487 0.346 -0.202 RESID 119 (R): 1.790 -0.010 -0.010 -0.396 -0.362 -0.080 RESID 120 (A): 1.105 -0.321 2.096 1.206 -1.361 -0.195 RESID 121 (R): -1.689 -0.026 -1.507 0.474 0.469 1.015 RESID 122 (L): -3.675 0.175 -2.055 -1.457 1.033 -0.403 RESID 123 (S): -5.717 0.222 0.706 0.015 -0.474 -0.290 RESID 124 (L): -1.948 0.165 -0.110 -0.856 -0.154 1.313 RESID 125 (T): -4.207 -0.163 -0.879 0.696 0.209 -1.043 RESID 126 (E): -1.717 -0.627 0.190 -0.198 -0.281 -0.346 RESID 127 (G): 1.672 ----- 0.879 -0.177 ----- -0.319 RESID 128 (L): 1.639 -0.359 0.214 1.076 -0.774 0.021 RESID 129 (S): -1.470 0.282 -0.756 -0.199 1.137 -0.059 RESID 130 (W): -2.407 0.272 -2.473 0.995 1.582 0.699 RESID 131 (G): 1.053 ----- -2.571 -0.198 ----- -0.434 RESID 132 (P): ----- -0.838 -0.242 -0.850 4.006 ----- RESID 133 (F): -5.759 0.030 -0.310 -0.964 -0.694 0.404 RESID 134 (Y): 3.093 0.114 -0.672 0.701 -0.588 0.067 RESID 135 (G): -0.221 ----- -0.696 0.025 ----- -0.134 RESID 136 (S): -4.071 -0.240 -1.288 -0.427 -0.159 0.009 RESID 137 (I): -2.343 0.245 1.178 -0.328 0.393 -0.091 RESID 138 (Q): 0.366 0.160 -0.106 -0.092 3.386 0.308 RESID 139 (T): 0.635 0.293 0.306 -0.837 0.543 0.332 RESID 140 (R): -3.291 -0.011 0.329 0.021 0.181 0.243 RESID 141 (A): 5.336 0.223 1.209 0.153 1.431 0.283 RESID 142 (L): 1.222 -0.096 1.113 0.231 -0.052 0.434 RESID 143 (S): -4.327 -0.222 0.566 0.470 0.293 0.090 RESID 144 (P): ----- 0.062 0.610 -0.630 0.168 ----- RESID 145 (E): 2.014 0.087 -0.001 0.984 0.872 0.035 RESID 146 (R): 3.918 0.340 -0.863 -0.801 2.336 -0.454 RESID 149 (P): ----- -0.276 0.896 1.265 1.568 ----- RESID 150 (G): -2.179 ----- -0.328 -0.716 ----- 0.398 RESID 151 (P): ----- -0.045 1.295 0.043 1.904 ----- RESID 152 (A): -2.938 -0.255 -0.472 0.100 -0.005 0.790 RESID 153 (V): -3.403 0.682 0.457 -0.672 1.080 -0.006 RESID 154 (T): -1.849 0.078 -2.318 0.612 1.517 0.664 RESID 155 (L): 7.768 0.128 -2.147 -1.236 1.626 0.381 RESID 156 (M): 5.100 0.141 -0.328 -0.578 -1.321 0.100 RESID 157 (V): -3.849 0.250 0.222 -0.183 2.389 -0.390 RESID 158 (D): 1.934 0.029 -0.381 0.556 0.668 0.352 RESID 159 (E): -2.610 -0.191 0.057 0.758 0.039 -0.083 RESID 160 (S): -0.609 -0.172 0.503 0.957 -0.014 -0.055 RESID 161 (C): 1.567 -0.244 0.285 0.507 -1.473 0.063 RESID 162 (W): 4.850 -0.288 0.055 1.100 -0.119 -0.765 RESID 163 (L): -0.676 -0.141 1.056 0.163 1.147 -0.042 RESID 164 (R): 0.087 -0.436 -0.386 1.281 -0.287 0.110 RESID 165 (M): -3.503 -0.021 0.149 -1.307 -0.804 0.234 RESID 166 (L): -2.643 -0.211 0.018 0.657 0.202 -0.303 RESID 167 (P): ----- 0.087 -0.278 0.167 -0.544 ----- RESID 168 (Q): -0.937 0.562 1.627 -1.722 0.268 -0.014 RESID 169 (V): -3.967 0.283 0.904 -1.074 0.366 0.099 RESID 170 (L): -3.978 0.103 1.368 -1.387 2.724 0.004 RESID 171 (T): -1.842 0.393 -1.065 -1.839 1.011 -0.425 RESID 172 (E): 0.146 -0.297 1.362 0.627 0.811 0.214 RESID 173 (E): -2.315 -0.187 -0.150 1.084 -0.237 0.071 RESID 174 (A): -1.862 -0.164 -0.322 -0.250 0.932 -0.248 RESID 175 (A): 0.979 -0.181 0.011 0.252 1.620 -0.095 RESID 176 (N): -2.175 -0.346 2.364 -0.276 -2.107 0.166 RESID 177 (S): -5.884 0.142 1.229 0.070 0.589 0.408 RESID 178 (E): -1.825 0.359 -0.141 -0.113 -0.313 0.198 RESID 179 (I): 0.553 0.407 -1.889 0.894 3.196 -0.662 RESID 180 (Y): -3.434 0.143 -1.103 -1.202 0.379 -0.806 RESID 181 (R): -0.226 -0.226 0.426 0.193 -0.424 0.090 RESID 182 (K): 3.684 -0.022 0.497 -0.027 0.071 0.071 RESID 183 (D): 1.926 -0.063 -0.290 0.642 -0.682 0.270 RESID 184 (D): 1.905 0.120 0.464 0.020 -0.727 0.116 RESID 185 (A): 3.610 0.165 -0.459 0.624 1.493 0.626 RESID 186 (L): -2.797 0.131 -0.039 -0.554 0.369 0.134 RESID 187 (W): -2.842 -0.164 -1.393 -0.490 0.441 -0.687 RESID 188 (C): -4.375 0.095 -0.951 -0.735 -0.115 -0.194 RESID 189 (R): -0.578 0.244 0.065 -0.078 1.387 0.208 RESID 190 (V): 0.688 -0.491 1.731 1.534 0.288 -0.012 RESID 191 (T): -0.698 0.046 -0.115 -1.292 -0.504 0.290 RESID 192 (K): 1.183 0.117 -2.273 -0.238 1.190 0.145 RESID 193 (V): -5.758 -0.198 0.624 0.874 -0.323 -0.376 RESID 194 (V): 0.868 0.049 -1.098 -0.956 1.647 -0.347 RESID 195 (P): ----- -0.025 -0.605 -0.644 -0.037 ----- RESID 196 (S): -2.879 -0.774 0.565 0.557 0.594 -0.279 RESID 197 (G): 2.279 ----- 0.056 -0.087 ----- -0.365 RESID 198 (G): 2.764 ----- -0.800 1.189 ----- 0.888 RESID 199 (L): -0.405 -0.212 0.154 0.568 -0.962 -0.307 RESID 200 (L): -1.403 0.315 -0.354 0.315 0.887 -0.655 RESID 201 (Y): 0.507 -0.113 0.119 0.973 1.003 -0.240 RESID 202 (V): 3.036 0.175 -2.412 -0.763 1.874 0.206 RESID 203 (R): -1.895 -0.014 0.664 -0.134 1.340 -0.847 RESID 204 (L): -1.118 0.057 -1.042 -0.291 -2.284 0.199 RESID 205 (V): 2.675 0.070 -0.206 -0.212 -0.506 0.956 RESID 206 (T): -3.651 -0.086 0.872 0.263 0.012 -0.155 RESID 207 (E): -3.593 -0.214 ----- 0.373 -0.196 -0.324 RESID 210 (G): ----- ----- -0.395 0.577 ----- ----- RESID 211 (A): -1.197 -0.209 ----- 0.366 -0.134 -0.038 RESID 219 (P): ----- 0.010 0.547 0.212 -0.377 ----- RESID 220 (V): -2.295 0.082 -0.024 -0.798 -0.182 0.053 RESID 221 (E): -2.739 -0.014 -1.057 0.813 -0.777 -0.075 RESID 222 (P): ----- -0.165 1.363 1.547 1.072 ----- RESID 223 (G): 1.834 ----- 0.294 0.429 ----- 1.089 RESID 224 (G): 3.288 ----- -0.299 0.943 ----- 0.389 RESID 225 (L): -2.156 0.001 -1.380 -0.794 1.038 -0.428 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 102 Average Difference: 0.669 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 120 Average Difference: 0.021 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 110 Average Difference: 0.094 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 0.809 ppm Count: 112 Average Difference: -0.065 +/- 0.810 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 102 Average Difference: -0.410 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 102 Average Difference: -0.024 +/- 0.435 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 120.414 1.275 RESID 101 (W): HA 4.939 4.939 4.949 -0.010 RESID 101 (W): C 175.716 175.716 175.155 0.561 RESID 101 (W): CA 56.771 56.771 54.966 1.805 RESID 101 (W): CB 29.973 29.973 30.434 -0.462 RESID 101 (W): H 8.581 8.581 7.944 0.637 RESID 104 (P): HA 4.226 4.226 4.450 -0.224 RESID 104 (P): C 177.413 177.413 177.134 0.279 RESID 104 (P): CA 62.522 62.522 61.083 1.440 RESID 104 (P): CB 32.719 32.719 32.568 0.151 RESID 105 (E): N 119.946 119.946 119.642 0.304 RESID 105 (E): HA 4.149 4.149 4.033 0.116 RESID 105 (E): C 177.649 177.649 178.179 -0.530 RESID 105 (E): CA 58.786 58.786 59.055 -0.269 RESID 105 (E): CB 29.973 29.973 29.246 0.727 RESID 105 (E): H 8.673 8.673 8.864 -0.191 RESID 106 (E): N 116.207 116.207 117.327 -1.120 RESID 106 (E): HA 4.052 4.052 4.343 -0.291 RESID 106 (E): C 174.918 174.918 176.175 -1.257 RESID 106 (E): CA 59.459 59.459 57.028 2.431 RESID 106 (E): CB 32.021 32.021 29.963 2.058 RESID 106 (E): H 9.385 9.385 8.553 0.832 RESID 107 (L): N 117.569 117.569 117.710 -0.141 RESID 107 (L): HA 5.163 5.163 4.879 0.284 RESID 107 (L): C 174.044 174.044 176.452 -2.408 RESID 107 (L): CA 52.618 52.618 53.398 -0.780 RESID 107 (L): CB 46.059 46.059 44.931 1.128 RESID 107 (L): H 7.713 7.713 7.614 0.099 RESID 108 (E): N 115.925 115.925 121.896 -5.971 RESID 108 (E): HA 4.045 4.045 4.729 -0.684 RESID 108 (E): C 173.046 173.046 174.043 -0.997 RESID 108 (E): CA 53.654 53.654 54.772 -1.118 RESID 108 (E): CB 32.770 32.770 33.896 -1.126 RESID 108 (E): H 8.756 8.756 9.142 -0.386 RESID 109 (L): N 123.332 123.332 128.859 -5.527 RESID 109 (L): HA 4.394 4.394 4.605 -0.211 RESID 109 (L): C 175.840 175.840 175.052 0.788 RESID 109 (L): CA 52.430 52.430 53.634 -1.204 RESID 109 (L): CB 41.969 41.969 40.363 1.606 RESID 109 (L): H 7.578 7.578 8.389 -0.811 RESID 110 (A): N 128.901 128.901 130.669 -1.768 RESID 110 (A): HA 4.503 4.503 4.649 -0.146 RESID 110 (A): C 175.118 175.118 175.201 -0.083 RESID 110 (A): CA 50.489 50.489 50.581 -0.092 RESID 110 (A): CB 21.980 21.980 23.044 -1.064 RESID 110 (A): H 8.682 8.682 8.658 0.024 RESID 111 (L): N 121.899 121.899 122.486 -0.587 RESID 111 (L): HA 4.912 4.912 4.946 -0.034 RESID 111 (L): C 176.659 176.659 177.056 -0.397 RESID 111 (L): CA 53.987 53.987 54.179 -0.192 RESID 111 (L): CB 44.021 44.021 41.626 2.395 RESID 111 (L): H 8.152 8.152 8.628 -0.476 RESID 112 (Q): N 124.125 124.125 125.155 -1.030 RESID 112 (Q): HA 4.516 4.516 4.467 0.049 RESID 112 (Q): C 175.433 175.433 176.083 -0.650 RESID 112 (Q): CA 55.219 55.219 55.050 0.169 RESID 112 (Q): CB 31.022 31.022 31.138 -0.116 RESID 112 (Q): H 8.824 8.824 8.399 0.425 RESID 113 (D): N 128.737 128.737 127.221 1.516 RESID 113 (D): HA 4.300 4.300 4.328 -0.028 RESID 113 (D): C 176.072 176.072 175.550 0.522 RESID 113 (D): CA 55.627 55.627 54.873 0.754 RESID 113 (D): CB 39.773 39.773 40.468 -0.695 RESID 113 (D): H 9.515 9.515 9.282 0.233 RESID 114 (G): N 103.271 103.271 103.616 -0.345 RESID 114 (G): C 173.692 173.692 174.035 -0.343 RESID 114 (G): CA 45.514 45.514 44.936 0.578 RESID 114 (G): H 8.530 8.530 8.415 0.115 RESID 115 (Q): N 119.635 119.635 119.765 -0.130 RESID 115 (Q): HA 4.649 4.649 4.499 0.150 RESID 115 (Q): C 175.094 175.094 175.313 -0.219 RESID 115 (Q): CA 53.785 53.785 54.103 -0.318 RESID 115 (Q): CB 31.045 31.045 31.124 -0.079 RESID 115 (Q): H 7.842 7.842 7.739 0.102 RESID 116 (R): N 124.694 124.694 123.347 1.347 RESID 116 (R): HA 4.718 4.718 4.282 0.436 RESID 116 (R): C 175.702 175.702 175.750 -0.048 RESID 116 (R): CA 56.621 56.621 56.583 0.038 RESID 116 (R): CB 30.348 30.348 30.051 0.297 RESID 116 (R): H 8.727 8.727 8.536 0.191 RESID 117 (C): N 121.704 121.704 120.766 0.938 RESID 117 (C): HA 4.950 4.950 4.737 0.213 RESID 117 (C): C 171.624 171.624 172.909 -1.285 RESID 117 (C): CA 56.249 56.249 55.721 0.528 RESID 117 (C): CB 30.804 30.804 31.050 -0.246 RESID 117 (C): H 8.893 8.893 9.075 -0.182 RESID 118 (V): N 120.210 120.210 123.425 -3.215 RESID 118 (V): HA 4.562 4.562 4.332 0.230 RESID 118 (V): C 174.374 174.374 175.340 -0.966 RESID 118 (V): CA 61.711 61.711 62.399 -0.688 RESID 118 (V): CB 33.294 33.294 31.851 1.443 RESID 118 (V): H 8.236 8.236 8.627 -0.391 RESID 119 (R): N 127.170 127.170 126.218 0.952 RESID 119 (R): HA 5.185 5.185 5.214 -0.029 RESID 119 (R): C 174.449 174.449 174.650 -0.201 RESID 119 (R): CA 53.298 53.298 52.704 0.594 RESID 119 (R): CB 35.028 35.028 33.864 1.164 RESID 119 (R): H 9.065 9.065 9.148 -0.083 RESID 120 (A): N 125.495 125.495 122.689 2.806 RESID 120 (A): HA 4.552 4.552 4.679 -0.127 RESID 120 (A): C 178.901 178.901 176.994 1.907 RESID 120 (A): CA 52.523 52.523 51.490 1.033 RESID 120 (A): CB 18.751 18.751 20.113 -1.362 RESID 120 (A): H 8.799 8.799 8.990 -0.191 RESID 121 (R): N 125.858 125.858 126.692 -0.834 RESID 121 (R): HA 4.170 4.170 4.203 -0.033 RESID 121 (R): C 175.255 175.255 175.838 -0.583 RESID 121 (R): CA 57.952 57.952 58.315 -0.363 RESID 121 (R): CB 31.133 31.133 31.103 0.030 RESID 121 (R): H 9.321 9.321 8.614 0.707 RESID 122 (L): N 118.332 118.332 114.617 3.715 RESID 122 (L): HA 4.582 4.582 4.824 -0.242 RESID 122 (L): C 174.106 174.106 175.505 -1.399 RESID 122 (L): CA 53.163 53.163 52.845 0.318 RESID 122 (L): CB 43.568 43.568 44.023 -0.455 RESID 122 (L): H 7.687 7.687 7.531 0.156 RESID 123 (S): N 112.317 112.317 116.583 -4.266 RESID 123 (S): HA 4.765 4.765 4.645 0.120 RESID 123 (S): C 174.796 174.796 174.357 0.439 RESID 123 (S): CA 58.708 58.708 58.949 -0.241 RESID 123 (S): CB 63.021 63.021 63.432 -0.411 RESID 123 (S): H 8.177 8.177 8.268 -0.091 RESID 124 (L): N 125.721 125.721 127.944 -2.223 RESID 124 (L): HA 4.740 4.740 4.449 0.291 RESID 124 (L): C 176.310 176.310 176.400 -0.090 RESID 124 (L): CA 53.137 53.137 55.035 -1.898 RESID 124 (L): CB 43.051 43.051 42.932 0.119 RESID 124 (L): H 9.345 9.345 8.358 0.987 RESID 125 (T): N 113.632 113.632 115.690 -2.058 RESID 125 (T): HA 4.234 4.234 4.572 -0.338 RESID 125 (T): C 173.231 173.231 173.858 -0.627 RESID 125 (T): CA 60.434 60.434 59.676 0.758 RESID 125 (T): CB 70.534 70.534 70.745 -0.211 RESID 125 (T): H 7.415 7.415 8.311 -0.896 RESID 126 (E): N 121.126 121.126 124.383 -3.257 RESID 126 (E): HA 3.449 3.449 4.296 -0.847 RESID 126 (E): C 177.541 177.541 177.236 0.305 RESID 126 (E): CA 58.258 58.258 58.010 0.248 RESID 126 (E): CB 29.257 29.257 29.276 -0.019 RESID 126 (E): H 8.252 8.252 8.873 -0.621 RESID 127 (G): N 114.185 114.185 112.127 2.058 RESID 127 (G): C 174.618 174.618 173.880 0.738 RESID 127 (G): CA 44.839 44.839 44.794 0.045 RESID 127 (G): H 8.747 8.747 8.758 -0.011 RESID 128 (L): N 125.575 125.575 123.974 1.601 RESID 128 (L): HA 4.002 4.002 4.410 -0.408 RESID 128 (L): C 175.097 175.097 174.969 0.128 RESID 128 (L): CA 56.743 56.743 55.028 1.715 RESID 128 (L): CB 41.777 41.777 42.424 -0.647 RESID 128 (L): H 7.386 7.386 7.669 -0.283 RESID 129 (S): N 117.876 117.876 120.776 -2.900 RESID 129 (S): HA 5.632 5.632 5.437 0.195 RESID 129 (S): C 172.463 172.463 173.532 -1.069 RESID 129 (S): CA 56.679 56.679 56.692 -0.013 RESID 129 (S): CB 67.201 67.201 65.067 2.134 RESID 129 (S): H 7.844 7.844 8.162 -0.318 RESID 130 (W): N 121.053 121.053 124.226 -3.173 RESID 130 (W): HA 5.277 5.277 4.924 0.353 RESID 130 (W): C 173.949 173.949 176.862 -2.913 RESID 130 (W): CA 58.001 58.001 56.431 1.570 RESID 130 (W): CB 32.937 32.937 31.072 1.865 RESID 130 (W): H 9.715 9.715 8.980 0.735 RESID 131 (G): N 109.234 109.234 108.126 1.108 RESID 131 (G): C 169.780 169.780 172.275 -2.495 RESID 131 (G): CA 43.517 43.517 43.305 0.212 RESID 131 (G): H 8.040 8.040 8.317 -0.277 RESID 132 (P): HA 2.708 2.708 3.942 -1.234 RESID 132 (P): C 175.245 175.245 175.476 -0.231 RESID 132 (P): CA 60.742 60.742 61.630 -0.888 RESID 132 (P): CB 35.037 35.037 31.351 3.686 RESID 133 (F): N 118.611 118.611 123.098 -4.487 RESID 133 (F): HA 4.556 4.556 4.411 0.145 RESID 133 (F): C 174.561 174.561 175.309 -0.748 RESID 133 (F): CA 55.647 55.647 56.407 -0.760 RESID 133 (F): CB 41.031 41.031 41.855 -0.824 RESID 133 (F): H 8.854 8.854 8.358 0.496 RESID 134 (Y): N 122.925 122.925 119.748 3.177 RESID 134 (Y): HA 4.753 4.753 4.514 0.239 RESID 134 (Y): C 175.261 175.261 175.982 -0.721 RESID 134 (Y): CA 58.290 58.290 58.829 -0.539 RESID 134 (Y): CB 38.154 38.154 39.032 -0.878 RESID 134 (Y): H 8.735 8.735 8.681 0.054 RESID 135 (G): N 111.845 111.845 109.532 2.313 RESID 135 (G): C 171.876 171.876 172.303 -0.427 RESID 135 (G): CA 44.964 44.964 45.396 -0.432 RESID 135 (G): H 7.892 7.892 8.215 -0.323 RESID 136 (S): N 111.553 111.553 114.942 -3.389 RESID 136 (S): HA 4.603 4.603 4.971 -0.368 RESID 136 (S): C 171.887 171.887 173.200 -1.313 RESID 136 (S): CA 57.276 57.276 57.778 -0.502 RESID 136 (S): CB 65.882 65.882 66.427 -0.545 RESID 136 (S): H 8.719 8.719 8.523 0.196 RESID 137 (I): N 122.010 122.010 126.753 -4.743 RESID 137 (I): HA 4.559 4.559 4.583 -0.024 RESID 137 (I): C 175.751 175.751 175.570 0.181 RESID 137 (I): CA 60.788 60.788 60.900 -0.112 RESID 137 (I): CB 39.372 39.372 37.357 2.015 RESID 137 (I): H 8.609 8.609 9.093 -0.484 RESID 138 (Q): N 127.192 127.192 128.270 -1.078 RESID 138 (Q): HA 4.686 4.686 4.389 0.297 RESID 138 (Q): C 175.218 175.218 176.068 -0.850 RESID 138 (Q): CA 54.394 54.394 55.685 -1.291 RESID 138 (Q): CB 31.463 31.463 29.771 1.692 RESID 138 (Q): H 8.897 8.897 7.985 0.912 RESID 139 (T): N 118.272 118.272 119.581 -1.309 RESID 139 (T): HA 4.822 4.822 4.182 0.640 RESID 139 (T): C 174.453 174.453 174.798 -0.345 RESID 139 (T): CA 61.273 61.273 63.834 -2.561 RESID 139 (T): CB 69.879 69.879 68.822 1.057 RESID 139 (T): H 8.614 8.614 8.391 0.223 RESID 140 (R): N 125.609 125.609 127.236 -1.627 RESID 140 (R): HA 4.368 4.368 4.467 -0.099 RESID 140 (R): C 175.791 175.791 175.198 0.593 RESID 140 (R): CA 56.130 56.130 54.847 1.283 RESID 140 (R): CB 31.394 31.394 30.421 0.973 RESID 140 (R): H 8.427 8.427 8.602 -0.175 RESID 141 (A): N 126.259 126.259 124.686 1.573 RESID 141 (A): HA 4.321 4.321 4.362 -0.041 RESID 141 (A): C 177.438 177.438 175.818 1.620 RESID 141 (A): CA 52.549 52.549 51.829 0.720 RESID 141 (A): CB 19.065 19.065 17.448 1.617 RESID 141 (A): H 8.514 8.514 8.308 0.206 RESID 142 (L): N 121.708 121.708 120.775 0.933 RESID 142 (L): HA 4.366 4.366 4.727 -0.361 RESID 142 (L): C 177.090 177.090 175.871 1.219 RESID 142 (L): CA 54.990 54.990 54.002 0.988 RESID 142 (L): CB 42.582 42.582 45.333 -2.751 RESID 142 (L): H 8.197 8.197 7.612 0.585 RESID 143 (S): N 118.236 118.236 115.927 2.309 RESID 143 (S): HA 4.845 4.845 4.849 -0.004 RESID 143 (S): C 173.493 173.493 172.895 0.598 RESID 143 (S): CA 55.931 55.931 55.905 0.026 RESID 143 (S): CB 64.046 64.046 63.753 0.293 RESID 143 (S): H 8.418 8.418 8.320 0.098 RESID 144 (P): HA 4.425 4.425 4.661 -0.236 RESID 144 (P): C 177.228 177.228 176.197 1.031 RESID 144 (P): CA 64.026 64.026 62.391 1.635 RESID 144 (P): CB 32.005 32.005 32.182 -0.177 RESID 145 (E): N 118.249 118.249 116.403 1.846 RESID 145 (E): HA 4.264 4.264 4.249 0.015 RESID 145 (E): C 176.258 176.258 176.788 -0.530 RESID 145 (E): CA 57.105 57.105 57.063 0.042 RESID 145 (E): CB 29.558 29.558 29.571 -0.013 RESID 145 (E): H 8.479 8.479 8.428 0.051 RESID 146 (R): N 119.556 119.556 119.921 -0.365 RESID 146 (R): HA 4.357 4.357 4.381 -0.024 RESID 146 (R): C 175.537 175.537 176.073 -0.536 RESID 146 (R): CA 55.963 55.963 55.334 0.629 RESID 146 (R): CB 29.289 29.289 31.233 -1.944 RESID 146 (R): H 7.814 7.814 7.714 0.100 RESID 149 (P): HA 4.467 4.467 4.431 0.036 RESID 149 (P): C 177.074 177.074 176.615 0.459 RESID 149 (P): CA 63.412 63.412 62.950 0.462 RESID 149 (P): CB 32.238 32.238 32.571 -0.333 RESID 150 (G): N 108.783 108.783 106.938 1.845 RESID 150 (G): C 171.221 171.221 172.474 -1.253 RESID 150 (G): CA 44.560 44.560 44.573 -0.013 RESID 150 (G): H 8.139 8.139 8.020 0.119 RESID 151 (P): HA 4.481 4.481 4.575 -0.094 RESID 151 (P): C 176.909 176.909 175.455 1.454 RESID 151 (P): CA 62.663 62.663 62.413 0.249 RESID 151 (P): CB 32.428 32.428 30.136 2.292 RESID 152 (A): N 124.176 124.176 124.010 0.166 RESID 152 (A): HA 4.250 4.250 4.271 -0.021 RESID 152 (A): C 177.242 177.242 177.468 -0.226 RESID 152 (A): CA 53.534 53.534 52.678 0.856 RESID 152 (A): CB 19.332 19.332 19.587 -0.254 RESID 152 (A): H 8.638 8.638 7.902 0.736 RESID 153 (V): N 116.171 116.171 118.438 -2.267 RESID 153 (V): HA 4.906 4.906 4.050 0.856 RESID 153 (V): C 175.243 175.243 174.900 0.343 RESID 153 (V): CA 60.323 60.323 62.477 -2.154 RESID 153 (V): CB 34.073 34.073 32.243 1.829 RESID 153 (V): H 7.655 7.655 7.760 -0.105 RESID 154 (T): N 117.976 117.976 123.916 -5.940 RESID 154 (T): HA 4.547 4.547 4.632 -0.085 RESID 154 (T): C 172.201 172.201 173.432 -1.231 RESID 154 (T): CA 60.572 60.572 60.720 -0.148 RESID 154 (T): CB 71.880 71.880 71.378 0.502 RESID 154 (T): H 8.834 8.834 8.251 0.583 RESID 155 (L): N 125.573 125.573 124.496 1.077 RESID 155 (L): HA 4.435 4.435 4.652 -0.217 RESID 155 (L): C 174.919 174.919 176.564 -1.645 RESID 155 (L): CA 54.200 54.200 54.147 0.053 RESID 155 (L): CB 43.344 43.344 40.364 2.980 RESID 155 (L): H 8.725 8.725 8.801 -0.076 RESID 156 (M): N 129.631 129.631 125.637 3.994 RESID 156 (M): HA 4.831 4.831 4.587 0.244 RESID 156 (M): C 174.332 174.332 175.336 -1.004 RESID 156 (M): CA 54.277 54.277 55.300 -1.023 RESID 156 (M): CB 30.842 30.842 30.779 0.062 RESID 156 (M): H 9.046 9.046 8.727 0.319 RESID 157 (V): N 114.943 114.943 118.726 -3.783 RESID 157 (V): HA 4.781 4.781 4.542 0.239 RESID 157 (V): C 175.150 175.150 175.059 0.091 RESID 157 (V): CA 58.419 58.419 59.012 -0.593 RESID 157 (V): CB 36.266 36.266 33.686 2.580 RESID 157 (V): H 7.392 7.392 8.040 -0.648 RESID 158 (D): N 121.797 121.797 120.614 1.183 RESID 158 (D): HA 4.490 4.490 4.396 0.094 RESID 158 (D): C 177.393 177.393 177.784 -0.391 RESID 158 (D): CA 55.171 55.171 55.942 -0.771 RESID 158 (D): CB 42.484 42.484 42.085 0.399 RESID 158 (D): H 8.917 8.917 8.065 0.852 RESID 159 (E): N 122.457 122.457 125.425 -2.968 RESID 159 (E): HA 3.867 3.867 4.136 -0.269 RESID 159 (E): C 177.007 177.007 176.625 0.382 RESID 159 (E): CA 59.472 59.472 58.632 0.840 RESID 159 (E): CB 29.512 29.512 29.757 -0.245 RESID 159 (E): H 8.778 8.778 8.876 -0.098 RESID 160 (S): N 111.958 111.958 113.684 -1.726 RESID 160 (S): HA 4.369 4.369 4.643 -0.274 RESID 160 (S): C 174.257 174.257 173.119 1.138 RESID 160 (S): CA 58.486 58.486 58.388 0.098 RESID 160 (S): CB 63.796 63.796 64.276 -0.480 RESID 160 (S): H 8.346 8.346 8.887 -0.541 RESID 161 (C): N 124.230 124.230 123.730 0.500 RESID 161 (C): HA 4.325 4.325 4.252 0.073 RESID 161 (C): C 177.266 177.266 176.680 0.586 RESID 161 (C): CA 59.255 59.255 59.883 -0.628 RESID 161 (C): CB 27.776 27.776 28.991 -1.215 RESID 161 (C): H 7.860 7.860 7.946 -0.086 RESID 162 (W): N 132.216 132.216 128.338 3.878 RESID 162 (W): HA 4.261 4.261 4.407 -0.146 RESID 162 (W): C 176.655 176.655 176.505 0.150 RESID 162 (W): CA 59.570 59.570 58.648 0.922 RESID 162 (W): CB 27.763 27.763 27.430 0.333 RESID 162 (W): H 8.297 8.297 8.781 -0.484 RESID 163 (L): N 118.647 118.647 119.576 -0.929 RESID 163 (L): HA 3.156 3.156 3.390 -0.234 RESID 163 (L): C 179.052 179.052 178.565 0.487 RESID 163 (L): CA 56.800 56.800 56.664 0.136 RESID 163 (L): CB 41.697 41.697 40.530 1.167 RESID 163 (L): H 6.557 6.557 6.513 0.044 RESID 164 (R): N 114.192 114.192 115.283 -1.091 RESID 164 (R): HA 3.842 3.842 4.224 -0.382 RESID 164 (R): C 176.507 176.507 176.988 -0.481 RESID 164 (R): CA 58.043 58.043 57.154 0.889 RESID 164 (R): CB 30.289 30.289 30.540 -0.251 RESID 164 (R): H 7.380 7.380 7.513 -0.133 RESID 165 (M): N 115.197 115.197 115.873 -0.676 RESID 165 (M): HA 4.394 4.394 4.625 -0.231 RESID 165 (M): C 176.330 176.330 175.751 0.579 RESID 165 (M): CA 55.206 55.206 55.494 -0.288 RESID 165 (M): CB 33.038 33.038 34.143 -1.105 RESID 165 (M): H 7.893 7.893 7.437 0.456 RESID 166 (L): N 118.629 118.629 122.522 -3.893 RESID 166 (L): HA 4.432 4.432 4.546 -0.114 RESID 166 (L): C 174.419 174.419 175.024 -0.605 RESID 166 (L): CA 52.573 52.573 52.648 -0.075 RESID 166 (L): CB 42.127 42.127 41.748 0.379 RESID 166 (L): H 6.970 6.970 7.136 -0.166 RESID 167 (P): HA 4.540 4.540 4.532 0.008 RESID 167 (P): C 175.900 175.900 176.178 -0.278 RESID 167 (P): CA 63.100 63.100 62.760 0.340 RESID 167 (P): CB 31.647 31.647 32.196 -0.549 RESID 168 (Q): N 122.538 122.538 123.246 -0.708 RESID 168 (Q): HA 5.512 5.512 4.731 0.781 RESID 168 (Q): C 177.666 177.666 175.743 1.923 RESID 168 (Q): CA 54.104 54.104 55.562 -1.458 RESID 168 (Q): CB 29.767 29.767 30.298 -0.531 RESID 168 (Q): H 8.520 8.520 8.544 -0.024 RESID 169 (V): N 116.078 116.078 120.623 -4.545 RESID 169 (V): HA 4.859 4.859 4.526 0.333 RESID 169 (V): C 176.343 176.343 174.729 1.614 RESID 169 (V): CA 58.940 58.940 60.782 -1.843 RESID 169 (V): CB 34.611 34.611 33.694 0.916 RESID 169 (V): H 9.070 9.070 8.452 0.618 RESID 170 (L): N 118.127 118.127 121.442 -3.315 RESID 170 (L): HA 4.592 4.592 4.680 -0.088 RESID 170 (L): C 178.106 178.106 176.213 1.893 RESID 170 (L): CA 55.888 55.888 55.696 0.192 RESID 170 (L): CB 43.934 43.934 42.012 1.922 RESID 170 (L): H 8.616 8.616 8.513 0.103 RESID 171 (T): N 106.822 106.822 110.218 -3.396 RESID 171 (T): HA 4.795 4.795 4.499 0.296 RESID 171 (T): C 174.293 174.293 174.777 -0.484 RESID 171 (T): CA 58.935 58.935 60.496 -1.561 RESID 171 (T): CB 71.215 71.215 69.929 1.286 RESID 171 (T): H 7.224 7.224 7.635 -0.411 RESID 172 (E): N 121.961 121.961 123.668 -1.707 RESID 172 (E): HA 3.836 3.836 4.049 -0.213 RESID 172 (E): C 178.898 178.898 177.962 0.936 RESID 172 (E): CA 59.547 59.547 58.592 0.955 RESID 172 (E): CB 29.759 29.759 28.933 0.826 RESID 172 (E): H 9.059 9.059 8.938 0.121 RESID 173 (E): N 117.271 117.271 120.494 -3.223 RESID 173 (E): HA 3.977 3.977 4.126 -0.149 RESID 173 (E): C 177.243 177.243 177.050 0.193 RESID 173 (E): CA 59.538 59.538 58.342 1.196 RESID 173 (E): CB 29.077 29.077 29.189 -0.112 RESID 173 (E): H 8.683 8.683 8.717 -0.034 RESID 174 (A): N 118.548 118.548 118.805 -0.257 RESID 174 (A): HA 4.151 4.151 4.358 -0.207 RESID 174 (A): C 177.191 177.191 177.077 0.114 RESID 174 (A): CA 52.406 52.406 51.872 0.534 RESID 174 (A): CB 19.554 19.554 18.681 0.873 RESID 174 (A): H 7.246 7.246 7.393 -0.147 RESID 175 (A): N 121.587 121.587 119.684 1.903 RESID 175 (A): HA 4.277 4.277 4.465 -0.188 RESID 175 (A): C 176.928 176.928 175.866 1.062 RESID 175 (A): CA 51.969 51.969 51.753 0.216 RESID 175 (A): CB 21.709 21.709 20.980 0.729 RESID 175 (A): H 7.251 7.251 7.236 0.015 RESID 176 (N): N 115.090 115.090 116.769 -1.679 RESID 176 (N): HA 4.831 4.831 5.065 -0.234 RESID 176 (N): C 176.966 176.966 174.774 2.192 RESID 176 (N): CA 51.821 51.821 53.527 -1.706 RESID 176 (N): CB 38.915 38.915 42.440 -3.525 RESID 176 (N): H 8.906 8.906 8.996 -0.090 RESID 177 (S): N 108.922 108.922 115.246 -6.324 RESID 177 (S): HA 5.768 5.768 5.487 0.281 RESID 177 (S): C 174.000 174.000 172.816 1.184 RESID 177 (S): CA 57.727 57.727 57.137 0.590 RESID 177 (S): CB 66.424 66.424 66.211 0.213 RESID 177 (S): H 8.233 8.233 8.039 0.194 RESID 178 (E): N 119.202 119.202 123.556 -4.354 RESID 178 (E): HA 5.781 5.781 5.204 0.577 RESID 178 (E): C 174.864 174.864 175.452 -0.588 RESID 178 (E): CA 54.313 54.313 54.812 -0.499 RESID 178 (E): CB 33.502 33.502 31.606 1.896 RESID 178 (E): H 9.621 9.621 9.207 0.414 RESID 179 (I): N 122.055 122.055 125.218 -3.163 RESID 179 (I): HA 5.569 5.569 5.170 0.399 RESID 179 (I): C 173.122 173.122 174.890 -1.768 RESID 179 (I): CA 59.640 59.640 60.138 -0.498 RESID 179 (I): CB 40.847 40.847 39.454 1.393 RESID 179 (I): H 8.330 8.330 9.048 -0.718 RESID 180 (Y): N 122.320 122.320 123.359 -1.039 RESID 180 (Y): HA 5.146 5.146 5.200 -0.054 RESID 180 (Y): C 171.960 171.960 173.254 -1.294 RESID 180 (Y): CA 54.643 54.643 55.321 -0.678 RESID 180 (Y): CB 41.379 41.379 41.325 0.054 RESID 180 (Y): H 8.485 8.485 8.459 0.026 RESID 181 (R): N 121.212 121.212 119.455 1.757 RESID 181 (R): HA 5.237 5.237 5.595 -0.358 RESID 181 (R): C 176.254 176.254 175.522 0.732 RESID 181 (R): CA 54.638 54.638 54.589 0.049 RESID 181 (R): CB 32.537 32.537 32.552 -0.015 RESID 181 (R): H 8.982 8.982 8.787 0.195 RESID 182 (K): N 127.593 127.593 124.529 3.064 RESID 182 (K): HA 4.527 4.527 4.561 -0.034 RESID 182 (K): C 175.574 175.574 175.437 0.137 RESID 182 (K): CA 56.775 56.775 56.133 0.642 RESID 182 (K): CB 35.250 35.250 35.058 0.192 RESID 182 (K): H 9.295 9.295 9.069 0.226 RESID 183 (D): N 127.652 127.652 125.673 1.979 RESID 183 (D): HA 4.284 4.284 4.390 -0.106 RESID 183 (D): C 175.070 175.070 175.122 -0.052 RESID 183 (D): CA 56.480 56.480 55.427 1.053 RESID 183 (D): CB 39.068 39.068 40.483 -1.415 RESID 183 (D): H 9.479 9.479 9.166 0.313 RESID 184 (D): N 115.373 115.373 116.654 -1.281 RESID 184 (D): HA 4.449 4.449 4.340 0.109 RESID 184 (D): C 174.163 174.163 173.997 0.166 RESID 184 (D): CA 55.076 55.076 55.209 -0.133 RESID 184 (D): CB 40.167 40.167 40.681 -0.514 RESID 184 (D): H 8.835 8.835 8.549 0.286 RESID 185 (A): N 121.204 121.204 120.139 1.065 RESID 185 (A): HA 4.736 4.736 4.502 0.234 RESID 185 (A): C 174.769 174.769 175.112 -0.343 RESID 185 (A): CA 50.953 50.953 51.247 -0.294 RESID 185 (A): CB 23.287 23.287 21.770 1.517 RESID 185 (A): H 7.907 7.907 7.804 0.103 RESID 186 (L): N 116.380 116.380 120.272 -3.892 RESID 186 (L): HA 5.202 5.202 5.063 0.139 RESID 186 (L): C 175.730 175.730 176.238 -0.508 RESID 186 (L): CA 53.001 53.001 53.996 -0.995 RESID 186 (L): CB 44.217 44.217 42.697 1.520 RESID 186 (L): H 8.700 8.700 8.255 0.445 RESID 187 (W): N 119.386 119.386 124.144 -4.758 RESID 187 (W): HA 4.899 4.899 5.080 -0.181 RESID 187 (W): C 173.711 173.711 174.551 -0.840 RESID 187 (W): CA 55.619 55.619 56.544 -0.925 RESID 187 (W): CB 32.305 32.305 33.340 -1.035 RESID 187 (W): H 8.502 8.502 8.904 -0.402 RESID 188 (C): N 120.281 120.281 121.841 -1.560 RESID 188 (C): HA 5.980 5.980 5.591 0.389 RESID 188 (C): C 173.044 173.044 173.921 -0.877 RESID 188 (C): CA 55.965 55.965 57.426 -1.461 RESID 188 (C): CB 30.255 30.255 29.624 0.631 RESID 188 (C): H 9.296 9.296 9.548 -0.252 RESID 189 (R): N 127.412 127.412 128.704 -1.292 RESID 189 (R): HA 5.763 5.763 5.268 0.495 RESID 189 (R): C 174.909 174.909 175.622 -0.713 RESID 189 (R): CA 53.595 53.595 54.744 -1.149 RESID 189 (R): CB 35.422 35.422 33.181 2.241 RESID 189 (R): H 9.656 9.656 9.078 0.578 RESID 190 (V): N 126.214 126.214 124.505 1.709 RESID 190 (V): HA 4.385 4.385 4.420 -0.035 RESID 190 (V): C 178.228 178.228 176.063 2.165 RESID 190 (V): CA 63.620 63.620 63.175 0.445 RESID 190 (V): CB 32.536 32.536 31.020 1.516 RESID 190 (V): H 9.007 9.007 9.168 -0.161 RESID 191 (T): N 120.028 120.028 123.364 -3.336 RESID 191 (T): HA 4.405 4.405 4.524 -0.119 RESID 191 (T): C 174.280 174.280 173.963 0.317 RESID 191 (T): CA 62.039 62.039 61.663 0.376 RESID 191 (T): CB 68.849 68.849 68.985 -0.136 RESID 191 (T): H 8.978 8.978 9.158 -0.180 RESID 192 (K): N 121.245 121.245 119.808 1.437 RESID 192 (K): HA 4.611 4.611 4.711 -0.100 RESID 192 (K): C 172.664 172.664 174.502 -1.838 RESID 192 (K): CA 54.687 54.687 53.262 1.425 RESID 192 (K): CB 36.283 36.283 36.395 -0.112 RESID 192 (K): H 7.601 7.601 7.461 0.140 RESID 193 (V): N 116.146 116.146 121.073 -4.927 RESID 193 (V): HA 4.072 4.072 4.548 -0.476 RESID 193 (V): C 177.044 177.044 176.046 0.998 RESID 193 (V): CA 63.908 63.908 61.905 2.003 RESID 193 (V): CB 31.718 31.718 32.630 -0.912 RESID 193 (V): H 8.041 8.041 8.325 -0.284 RESID 194 (V): N 129.003 129.003 128.011 0.992 RESID 194 (V): HA 4.651 4.651 4.667 -0.016 RESID 194 (V): C 173.263 173.263 174.029 -0.766 RESID 194 (V): CA 58.747 58.747 59.104 -0.357 RESID 194 (V): CB 34.609 34.609 33.732 0.877 RESID 194 (V): H 8.061 8.061 9.062 -1.001 RESID 195 (P): HA 4.498 4.498 4.563 -0.065 RESID 195 (P): C 175.914 175.914 177.215 -1.301 RESID 195 (P): CA 61.990 61.990 62.077 -0.087 RESID 195 (P): CB 32.148 32.148 32.151 -0.003 RESID 196 (S): N 114.004 114.004 118.585 -4.581 RESID 196 (S): HA 3.441 3.441 4.119 -0.678 RESID 196 (S): C 176.302 176.302 175.846 0.456 RESID 196 (S): CA 60.396 60.396 59.487 0.909 RESID 196 (S): CB 62.734 62.734 62.922 -0.188 RESID 196 (S): H 8.192 8.192 8.396 -0.204 RESID 197 (G): N 116.467 116.467 114.384 2.083 RESID 197 (G): C 174.257 174.257 174.477 -0.220 RESID 197 (G): CA 45.198 45.198 44.870 0.328 RESID 197 (G): H 8.741 8.741 9.193 -0.452 RESID 198 (G): N 109.849 109.849 108.509 1.340 RESID 198 (G): C 172.252 172.252 172.722 -0.470 RESID 198 (G): CA 44.867 44.867 43.962 0.905 RESID 198 (G): H 8.863 8.863 8.066 0.797 RESID 199 (L): N 121.635 121.635 120.598 1.037 RESID 199 (L): HA 4.696 4.696 5.151 -0.455 RESID 199 (L): C 177.634 177.634 177.109 0.525 RESID 199 (L): CA 55.030 55.030 53.928 1.102 RESID 199 (L): CB 42.253 42.253 44.014 -1.761 RESID 199 (L): H 8.058 8.058 8.345 -0.287 RESID 200 (L): N 121.810 121.810 116.218 5.592 RESID 200 (L): HA 4.930 4.930 4.868 0.062 RESID 200 (L): C 175.286 175.286 174.526 0.760 RESID 200 (L): CA 54.772 54.772 53.883 0.889 RESID 200 (L): CB 44.270 44.270 45.092 -0.822 RESID 200 (L): H 7.405 7.405 7.606 -0.201 RESID 201 (Y): N 119.080 119.080 117.856 1.224 RESID 201 (Y): HA 4.757 4.757 4.942 -0.185 RESID 201 (Y): C 175.450 175.450 175.343 0.107 RESID 201 (Y): CA 57.667 57.667 56.564 1.103 RESID 201 (Y): CB 42.420 42.420 41.194 1.226 RESID 201 (Y): H 9.097 9.097 8.239 0.858 RESID 202 (V): N 126.404 126.404 122.345 4.059 RESID 202 (V): HA 5.288 5.288 4.892 0.396 RESID 202 (V): C 172.002 172.002 174.223 -2.221 RESID 202 (V): CA 58.901 58.901 60.250 -1.349 RESID 202 (V): CB 36.842 36.842 33.950 2.892 RESID 202 (V): H 9.190 9.190 8.871 0.319 RESID 203 (R): N 126.705 126.705 130.155 -3.450 RESID 203 (R): HA 5.182 5.182 4.761 0.421 RESID 203 (R): C 175.399 175.399 174.512 0.887 RESID 203 (R): CA 53.671 53.671 53.474 0.197 RESID 203 (R): CB 34.863 34.863 31.107 3.756 RESID 203 (R): H 8.172 8.172 9.017 -0.845 RESID 204 (L): N 124.736 124.736 128.493 -3.757 RESID 204 (L): HA 4.597 4.597 4.742 -0.145 RESID 204 (L): C 175.703 175.703 177.106 -1.403 RESID 204 (L): CA 54.272 54.272 54.805 -0.533 RESID 204 (L): CB 40.785 40.785 42.237 -1.452 RESID 204 (L): H 8.779 8.779 8.833 -0.054 RESID 205 (V): N 126.242 126.242 127.658 -1.416 RESID 205 (V): HA 4.100 4.100 4.112 -0.012 RESID 205 (V): C 175.724 175.724 176.100 -0.376 RESID 205 (V): CA 63.105 63.105 62.195 0.910 RESID 205 (V): CB 32.380 32.380 31.639 0.742 RESID 205 (V): H 8.847 8.847 8.917 -0.070 RESID 206 (T): N 117.425 117.425 121.930 -4.505 RESID 206 (T): HA 4.357 4.357 4.311 0.046 RESID 206 (T): C 174.554 174.554 174.381 0.173 RESID 206 (T): CA 61.378 61.378 62.337 -0.959 RESID 206 (T): CB 69.877 69.877 70.020 -0.143 RESID 206 (T): H 8.152 8.152 8.135 0.017 RESID 207 (E): N 123.543 123.543 123.944 -0.401 RESID 207 (E): HA 4.426 4.426 4.698 -0.272 RESID 207 (E): CA 54.564 54.564 52.843 1.721 RESID 207 (E): CB 29.469 29.469 30.757 -1.288 RESID 207 (E): H 8.205 8.205 8.494 -0.289 RESID 210 (G): C 173.289 173.289 174.290 -1.001 RESID 210 (G): CA 45.022 45.022 44.862 0.160 RESID 211 (A): N 125.193 125.193 125.338 -0.145 RESID 211 (A): HA 4.591 4.591 4.604 -0.013 RESID 211 (A): CA 50.442 50.442 50.277 0.165 RESID 211 (A): CB 18.119 18.119 19.678 -1.560 RESID 211 (A): H 8.108 8.108 8.039 0.069 RESID 219 (P): HA 4.438 4.438 4.593 -0.155 RESID 219 (P): C 176.795 176.795 175.716 1.079 RESID 219 (P): CA 62.941 62.941 62.560 0.381 RESID 219 (P): CB 31.968 31.968 32.228 -0.260 RESID 220 (V): N 120.453 120.453 121.773 -1.320 RESID 220 (V): HA 4.106 4.106 4.254 -0.148 RESID 220 (V): C 175.889 175.889 174.919 0.970 RESID 220 (V): CA 62.035 62.035 62.780 -0.745 RESID 220 (V): CB 32.842 32.842 33.099 -0.257 RESID 220 (V): H 8.188 8.188 8.453 -0.265 RESID 221 (E): N 126.286 126.286 122.281 4.005 RESID 221 (E): HA 4.624 4.624 4.734 -0.110 RESID 221 (E): C 174.647 174.647 174.808 -0.161 RESID 221 (E): CA 54.194 54.194 53.596 0.598 RESID 221 (E): CB 29.494 29.494 29.166 0.328 RESID 221 (E): H 8.473 8.473 8.200 0.273 RESID 222 (P): HA 4.399 4.399 4.469 -0.070 RESID 222 (P): C 177.800 177.800 177.908 -0.108 RESID 222 (P): CA 63.817 63.817 62.370 1.448 RESID 222 (P): CB 31.940 31.940 32.455 -0.515 RESID 223 (G): N 109.659 109.659 109.859 -0.200 RESID 223 (G): C 174.876 174.876 173.821 1.055 RESID 223 (G): CA 45.329 45.329 44.895 0.434 RESID 223 (G): H 8.537 8.537 8.721 -0.184 RESID 224 (G): N 108.910 108.910 108.205 0.705 RESID 224 (G): C 173.972 173.972 174.505 -0.533 RESID 224 (G): CA 45.186 45.186 44.462 0.724 RESID 224 (G): H 8.257 8.257 7.695 0.562 RESID 225 (L): N 121.779 121.779 119.432 2.347 RESID 225 (L): HA 4.362 4.362 4.287 0.075 RESID 225 (L): C 176.883 176.883 177.990 -1.107 RESID 225 (L): CA 54.765 54.765 56.100 -1.335 RESID 225 (L): CB 42.492 42.492 41.945 0.547 RESID 225 (L): H 8.109 8.109 8.272 -0.163 N HA C CA CB H RESID 104 (P): ----- -0.224 0.279 1.440 0.151 ----- RESID 105 (E): 0.304 0.116 -0.530 -0.269 0.727 -0.191 RESID 106 (E): -1.120 -0.291 -1.257 2.431 2.058 0.832 RESID 107 (L): -0.141 0.284 -2.408 -0.780 1.128 0.099 RESID 108 (E): -5.971 -0.684 -0.997 -1.118 -1.126 -0.386 RESID 109 (L): -5.527 -0.211 0.788 -1.204 1.606 -0.811 RESID 110 (A): -1.768 -0.146 -0.083 -0.092 -1.064 0.024 RESID 111 (L): -0.587 -0.034 -0.397 -0.192 2.395 -0.476 RESID 112 (Q): -1.030 0.049 -0.650 0.169 -0.116 0.425 RESID 113 (D): 1.516 -0.028 0.522 0.754 -0.695 0.233 RESID 114 (G): -0.345 ----- -0.343 0.578 ----- 0.115 RESID 115 (Q): -0.130 0.150 -0.219 -0.318 -0.079 0.102 RESID 116 (R): 1.347 0.436 -0.048 0.038 0.297 0.191 RESID 117 (C): 0.938 0.213 -1.285 0.528 -0.246 -0.182 RESID 118 (V): -3.215 0.230 -0.966 -0.688 1.443 -0.391 RESID 119 (R): 0.952 -0.029 -0.201 0.594 1.164 -0.083 RESID 120 (A): 2.806 -0.127 1.907 1.033 -1.362 -0.191 RESID 121 (R): -0.834 -0.033 -0.583 -0.363 0.030 0.707 RESID 122 (L): 3.715 -0.242 -1.399 0.318 -0.455 0.156 RESID 123 (S): -4.266 0.120 0.439 -0.241 -0.411 -0.091 RESID 124 (L): -2.223 0.291 -0.090 -1.898 0.119 0.987 RESID 125 (T): -2.058 -0.338 -0.627 0.758 -0.211 -0.896 RESID 126 (E): -3.257 -0.847 0.305 0.248 -0.019 -0.621 RESID 127 (G): 2.058 ----- 0.738 0.045 ----- -0.011 RESID 128 (L): 1.601 -0.408 0.128 1.715 -0.647 -0.283 RESID 129 (S): -2.900 0.195 -1.069 -0.013 2.134 -0.318 RESID 130 (W): -3.173 0.353 -2.913 1.570 1.865 0.735 RESID 131 (G): 1.108 ----- -2.495 0.212 ----- -0.277 RESID 132 (P): ----- -1.234 -0.231 -0.888 3.686 ----- RESID 133 (F): -4.487 0.145 -0.748 -0.760 -0.824 0.496 RESID 134 (Y): 3.177 0.239 -0.721 -0.539 -0.878 0.054 RESID 135 (G): 2.313 ----- -0.427 -0.432 ----- -0.323 RESID 136 (S): -3.389 -0.368 -1.313 -0.502 -0.545 0.196 RESID 137 (I): -4.743 -0.024 0.181 -0.112 2.015 -0.484 RESID 138 (Q): -1.078 0.297 -0.850 -1.291 1.692 0.912 RESID 139 (T): -1.309 0.640 -0.345 -2.561 1.057 0.223 RESID 140 (R): -1.627 -0.099 0.593 1.283 0.973 -0.175 RESID 141 (A): 1.573 -0.041 1.620 0.720 1.617 0.206 RESID 142 (L): 0.933 -0.361 1.219 0.988 -2.751 0.585 RESID 143 (S): 2.309 -0.004 0.598 0.026 0.293 0.098 RESID 144 (P): ----- -0.236 1.031 1.635 -0.177 ----- RESID 145 (E): 1.846 0.015 -0.530 0.042 -0.013 0.051 RESID 146 (R): -0.365 -0.024 -0.536 0.629 -1.944 0.100 RESID 149 (P): ----- 0.036 0.459 0.462 -0.333 ----- RESID 150 (G): 1.845 ----- -1.253 -0.013 ----- 0.119 RESID 151 (P): ----- -0.094 1.454 0.249 2.292 ----- RESID 152 (A): 0.166 -0.021 -0.226 0.856 -0.254 0.736 RESID 153 (V): -2.267 0.856 0.343 -2.154 1.829 -0.105 RESID 154 (T): -5.940 -0.085 -1.231 -0.148 0.502 0.583 RESID 155 (L): 1.077 -0.217 -1.645 0.053 2.980 -0.076 RESID 156 (M): 3.994 0.244 -1.004 -1.023 0.062 0.319 RESID 157 (V): -3.783 0.239 0.091 -0.593 2.580 -0.648 RESID 158 (D): 1.183 0.094 -0.391 -0.771 0.399 0.852 RESID 159 (E): -2.968 -0.269 0.382 0.840 -0.245 -0.098 RESID 160 (S): -1.726 -0.274 1.138 0.098 -0.480 -0.541 RESID 161 (C): 0.500 0.073 0.586 -0.628 -1.215 -0.086 RESID 162 (W): 3.878 -0.146 0.150 0.922 0.333 -0.484 RESID 163 (L): -0.929 -0.234 0.487 0.136 1.167 0.044 RESID 164 (R): -1.091 -0.382 -0.481 0.889 -0.251 -0.133 RESID 165 (M): -0.676 -0.231 0.579 -0.288 -1.105 0.456 RESID 166 (L): -3.893 -0.114 -0.605 -0.075 0.379 -0.166 RESID 167 (P): ----- 0.008 -0.278 0.340 -0.549 ----- RESID 168 (Q): -0.708 0.781 1.923 -1.458 -0.531 -0.024 RESID 169 (V): -4.545 0.333 1.614 -1.843 0.916 0.618 RESID 170 (L): -3.315 -0.088 1.893 0.192 1.922 0.103 RESID 171 (T): -3.396 0.296 -0.484 -1.561 1.286 -0.411 RESID 172 (E): -1.707 -0.213 0.936 0.955 0.826 0.121 RESID 173 (E): -3.223 -0.149 0.193 1.196 -0.112 -0.034 RESID 174 (A): -0.257 -0.207 0.114 0.534 0.873 -0.147 RESID 175 (A): 1.903 -0.188 1.062 0.216 0.729 0.015 RESID 176 (N): -1.679 -0.234 2.192 -1.706 -3.525 -0.090 RESID 177 (S): -6.324 0.281 1.184 0.590 0.213 0.194 RESID 178 (E): -4.354 0.577 -0.588 -0.499 1.896 0.414 RESID 179 (I): -3.163 0.399 -1.768 -0.498 1.393 -0.718 RESID 180 (Y): -1.039 -0.054 -1.294 -0.678 0.054 0.026 RESID 181 (R): 1.757 -0.358 0.732 0.049 -0.015 0.195 RESID 182 (K): 3.064 -0.034 0.137 0.642 0.192 0.226 RESID 183 (D): 1.979 -0.106 -0.052 1.053 -1.415 0.313 RESID 184 (D): -1.281 0.109 0.166 -0.133 -0.514 0.286 RESID 185 (A): 1.065 0.234 -0.343 -0.294 1.517 0.103 RESID 186 (L): -3.892 0.139 -0.508 -0.995 1.520 0.445 RESID 187 (W): -4.758 -0.181 -0.840 -0.925 -1.035 -0.402 RESID 188 (C): -1.560 0.389 -0.877 -1.461 0.631 -0.252 RESID 189 (R): -1.292 0.495 -0.713 -1.149 2.241 0.578 RESID 190 (V): 1.709 -0.035 2.165 0.445 1.516 -0.161 RESID 191 (T): -3.336 -0.119 0.317 0.376 -0.136 -0.180 RESID 192 (K): 1.437 -0.100 -1.838 1.425 -0.112 0.140 RESID 193 (V): -4.927 -0.476 0.998 2.003 -0.912 -0.284 RESID 194 (V): 0.992 -0.016 -0.766 -0.357 0.877 -1.001 RESID 195 (P): ----- -0.065 -1.301 -0.087 -0.003 ----- RESID 196 (S): -4.581 -0.678 0.456 0.909 -0.188 -0.204 RESID 197 (G): 2.083 ----- -0.220 0.328 ----- -0.452 RESID 198 (G): 1.340 ----- -0.470 0.905 ----- 0.797 RESID 199 (L): 1.037 -0.455 0.525 1.102 -1.761 -0.287 RESID 200 (L): 5.592 0.062 0.760 0.889 -0.822 -0.201 RESID 201 (Y): 1.224 -0.185 0.107 1.103 1.226 0.858 RESID 202 (V): 4.059 0.396 -2.221 -1.349 2.892 0.319 RESID 203 (R): -3.450 0.421 0.887 0.197 3.756 -0.845 RESID 204 (L): -3.757 -0.145 -1.403 -0.533 -1.452 -0.054 RESID 205 (V): -1.416 -0.012 -0.376 0.910 0.742 -0.070 RESID 206 (T): -4.505 0.046 0.173 -0.959 -0.143 0.017 RESID 207 (E): -0.401 -0.272 ----- 1.721 -1.288 -0.289 RESID 210 (G): ----- ----- -1.001 0.160 ----- ----- RESID 211 (A): -0.145 -0.013 ----- 0.165 -1.560 0.069 RESID 219 (P): ----- -0.155 1.079 0.381 -0.260 ----- RESID 220 (V): -1.320 -0.148 0.970 -0.745 -0.257 -0.265 RESID 221 (E): 4.005 -0.110 -0.161 0.598 0.328 0.273 RESID 222 (P): ----- -0.070 -0.108 1.448 -0.515 ----- RESID 223 (G): -0.200 ----- 1.055 0.434 ----- -0.184 RESID 224 (G): 0.705 ----- -0.533 0.724 ----- 0.562 RESID 225 (L): 2.347 0.075 -1.107 -1.335 0.547 -0.163 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 102 Average Difference: 0.732 +/- 2.664 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 120 Average Difference: 0.012 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 110 Average Difference: 0.110 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 112 Average Difference: -0.067 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 102 Average Difference: -0.314 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 102 Average Difference: -0.026 +/- 0.419 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 118.686 3.003 RESID 101 (W): HA 4.939 4.939 4.915 0.024 RESID 101 (W): C 175.716 175.716 174.839 0.877 RESID 101 (W): CA 56.771 56.771 55.059 1.712 RESID 101 (W): CB 29.973 29.973 29.175 0.798 RESID 101 (W): H 8.581 8.581 7.549 1.032 RESID 104 (P): HA 4.226 4.226 4.385 -0.159 RESID 104 (P): C 177.413 177.413 176.754 0.659 RESID 104 (P): CA 62.522 62.522 61.309 1.212 RESID 104 (P): CB 32.719 32.719 32.490 0.229 RESID 105 (E): N 119.946 119.946 120.508 -0.562 RESID 105 (E): HA 4.149 4.149 4.048 0.101 RESID 105 (E): C 177.649 177.649 177.079 0.570 RESID 105 (E): CA 58.786 58.786 58.479 0.307 RESID 105 (E): CB 29.973 29.973 29.925 0.048 RESID 105 (E): H 8.673 8.673 8.769 -0.096 RESID 106 (E): N 116.207 116.207 116.722 -0.515 RESID 106 (E): HA 4.052 4.052 4.320 -0.268 RESID 106 (E): C 174.918 174.918 176.183 -1.265 RESID 106 (E): CA 59.459 59.459 57.397 2.062 RESID 106 (E): CB 32.021 32.021 29.628 2.393 RESID 106 (E): H 9.385 9.385 8.559 0.826 RESID 107 (L): N 117.569 117.569 118.200 -0.631 RESID 107 (L): HA 5.163 5.163 5.014 0.149 RESID 107 (L): C 174.044 174.044 175.733 -1.689 RESID 107 (L): CA 52.618 52.618 53.704 -1.086 RESID 107 (L): CB 46.059 46.059 44.886 1.173 RESID 107 (L): H 7.713 7.713 7.388 0.325 RESID 108 (E): N 115.925 115.925 119.565 -3.640 RESID 108 (E): HA 4.045 4.045 4.727 -0.682 RESID 108 (E): C 173.046 173.046 174.357 -1.311 RESID 108 (E): CA 53.654 53.654 53.959 -0.305 RESID 108 (E): CB 32.770 32.770 33.991 -1.221 RESID 108 (E): H 8.756 8.756 8.877 -0.121 RESID 109 (L): N 123.332 123.332 126.832 -3.500 RESID 109 (L): HA 4.394 4.394 4.255 0.139 RESID 109 (L): C 175.840 175.840 175.283 0.557 RESID 109 (L): CA 52.430 52.430 53.556 -1.126 RESID 109 (L): CB 41.969 41.969 40.267 1.702 RESID 109 (L): H 7.578 7.578 8.292 -0.714 RESID 110 (A): N 128.901 128.901 130.638 -1.737 RESID 110 (A): HA 4.503 4.503 4.610 -0.107 RESID 110 (A): C 175.118 175.118 175.416 -0.298 RESID 110 (A): CA 50.489 50.489 50.221 0.268 RESID 110 (A): CB 21.980 21.980 22.566 -0.586 RESID 110 (A): H 8.682 8.682 8.801 -0.119 RESID 111 (L): N 121.899 121.899 123.152 -1.253 RESID 111 (L): HA 4.912 4.912 5.125 -0.213 RESID 111 (L): C 176.659 176.659 177.427 -0.768 RESID 111 (L): CA 53.987 53.987 53.970 0.017 RESID 111 (L): CB 44.021 44.021 43.156 0.865 RESID 111 (L): H 8.152 8.152 8.670 -0.518 RESID 112 (Q): N 124.125 124.125 123.788 0.337 RESID 112 (Q): HA 4.516 4.516 4.420 0.096 RESID 112 (Q): C 175.433 175.433 175.690 -0.257 RESID 112 (Q): CA 55.219 55.219 54.015 1.204 RESID 112 (Q): CB 31.022 31.022 28.713 2.308 RESID 112 (Q): H 8.824 8.824 9.122 -0.298 RESID 113 (D): N 128.737 128.737 127.408 1.329 RESID 113 (D): HA 4.300 4.300 4.282 0.018 RESID 113 (D): C 176.072 176.072 176.779 -0.707 RESID 113 (D): CA 55.627 55.627 54.820 0.807 RESID 113 (D): CB 39.773 39.773 40.221 -0.448 RESID 113 (D): H 9.515 9.515 8.975 0.540 RESID 114 (G): N 103.271 103.271 109.677 -6.406 RESID 114 (G): C 173.692 173.692 174.060 -0.368 RESID 114 (G): CA 45.514 45.514 44.881 0.633 RESID 114 (G): H 8.530 8.530 8.229 0.301 RESID 115 (Q): N 119.635 119.635 121.588 -1.953 RESID 115 (Q): HA 4.649 4.649 4.537 0.112 RESID 115 (Q): C 175.094 175.094 174.927 0.167 RESID 115 (Q): CA 53.785 53.785 53.873 -0.088 RESID 115 (Q): CB 31.045 31.045 30.064 0.981 RESID 115 (Q): H 7.842 7.842 7.701 0.141 RESID 116 (R): N 124.694 124.694 125.474 -0.780 RESID 116 (R): HA 4.718 4.718 4.356 0.362 RESID 116 (R): C 175.702 175.702 175.754 -0.052 RESID 116 (R): CA 56.621 56.621 56.673 -0.052 RESID 116 (R): CB 30.348 30.348 30.607 -0.259 RESID 116 (R): H 8.727 8.727 8.678 0.049 RESID 117 (C): N 121.704 121.704 120.924 0.780 RESID 117 (C): HA 4.950 4.950 4.756 0.194 RESID 117 (C): C 171.624 171.624 173.175 -1.551 RESID 117 (C): CA 56.249 56.249 55.696 0.553 RESID 117 (C): CB 30.804 30.804 30.816 -0.012 RESID 117 (C): H 8.893 8.893 9.095 -0.202 RESID 118 (V): N 120.210 120.210 125.372 -5.162 RESID 118 (V): HA 4.562 4.562 4.168 0.394 RESID 118 (V): C 174.374 174.374 175.138 -0.764 RESID 118 (V): CA 61.711 61.711 62.448 -0.737 RESID 118 (V): CB 33.294 33.294 31.616 1.678 RESID 118 (V): H 8.236 8.236 8.781 -0.545 RESID 119 (R): N 127.170 127.170 125.334 1.836 RESID 119 (R): HA 5.185 5.185 5.103 0.082 RESID 119 (R): C 174.449 174.449 174.436 0.013 RESID 119 (R): CA 53.298 53.298 52.651 0.647 RESID 119 (R): CB 35.028 35.028 34.066 0.962 RESID 119 (R): H 9.065 9.065 8.926 0.139 RESID 120 (A): N 125.495 125.495 123.024 2.471 RESID 120 (A): HA 4.552 4.552 4.524 0.028 RESID 120 (A): C 178.901 178.901 176.766 2.135 RESID 120 (A): CA 52.523 52.523 52.301 0.222 RESID 120 (A): CB 18.751 18.751 19.750 -0.999 RESID 120 (A): H 8.799 8.799 8.782 0.017 RESID 121 (R): N 125.858 125.858 126.063 -0.205 RESID 121 (R): HA 4.170 4.170 4.487 -0.317 RESID 121 (R): C 175.255 175.255 176.756 -1.501 RESID 121 (R): CA 57.952 57.952 58.534 -0.582 RESID 121 (R): CB 31.133 31.133 31.322 -0.189 RESID 121 (R): H 9.321 9.321 8.462 0.859 RESID 122 (L): N 118.332 118.332 120.531 -2.199 RESID 122 (L): HA 4.582 4.582 4.556 0.026 RESID 122 (L): C 174.106 174.106 176.373 -2.267 RESID 122 (L): CA 53.163 53.163 54.260 -1.097 RESID 122 (L): CB 43.568 43.568 43.281 0.287 RESID 122 (L): H 7.687 7.687 8.192 -0.505 RESID 123 (S): N 112.317 112.317 117.763 -5.446 RESID 123 (S): HA 4.765 4.765 4.697 0.068 RESID 123 (S): C 174.796 174.796 174.321 0.475 RESID 123 (S): CA 58.708 58.708 57.921 0.787 RESID 123 (S): CB 63.021 63.021 62.866 0.155 RESID 123 (S): H 8.177 8.177 8.415 -0.238 RESID 124 (L): N 125.721 125.721 127.886 -2.165 RESID 124 (L): HA 4.740 4.740 4.422 0.318 RESID 124 (L): C 176.310 176.310 176.786 -0.476 RESID 124 (L): CA 53.137 53.137 54.559 -1.423 RESID 124 (L): CB 43.051 43.051 41.015 2.036 RESID 124 (L): H 9.345 9.345 8.087 1.258 RESID 125 (T): N 113.632 113.632 114.939 -1.307 RESID 125 (T): HA 4.234 4.234 4.502 -0.268 RESID 125 (T): C 173.231 173.231 174.110 -0.879 RESID 125 (T): CA 60.434 60.434 59.936 0.498 RESID 125 (T): CB 70.534 70.534 70.244 0.290 RESID 125 (T): H 7.415 7.415 8.267 -0.852 RESID 126 (E): N 121.126 121.126 121.843 -0.717 RESID 126 (E): HA 3.449 3.449 3.945 -0.496 RESID 126 (E): C 177.541 177.541 177.345 0.196 RESID 126 (E): CA 58.258 58.258 57.467 0.791 RESID 126 (E): CB 29.257 29.257 28.523 0.734 RESID 126 (E): H 8.252 8.252 8.627 -0.375 RESID 127 (G): N 114.185 114.185 112.187 1.998 RESID 127 (G): C 174.618 174.618 174.082 0.536 RESID 127 (G): CA 44.839 44.839 45.110 -0.271 RESID 127 (G): H 8.747 8.747 9.380 -0.633 RESID 128 (L): N 125.575 125.575 122.341 3.234 RESID 128 (L): HA 4.002 4.002 4.309 -0.307 RESID 128 (L): C 175.097 175.097 175.089 0.008 RESID 128 (L): CA 56.743 56.743 55.725 1.018 RESID 128 (L): CB 41.777 41.777 42.388 -0.611 RESID 128 (L): H 7.386 7.386 7.509 -0.123 RESID 129 (S): N 117.876 117.876 121.834 -3.958 RESID 129 (S): HA 5.632 5.632 5.357 0.275 RESID 129 (S): C 172.463 172.463 173.202 -0.739 RESID 129 (S): CA 56.679 56.679 57.541 -0.862 RESID 129 (S): CB 67.201 67.201 65.753 1.448 RESID 129 (S): H 7.844 7.844 8.184 -0.340 RESID 130 (W): N 121.053 121.053 122.803 -1.750 RESID 130 (W): HA 5.277 5.277 5.041 0.236 RESID 130 (W): C 173.949 173.949 176.762 -2.813 RESID 130 (W): CA 58.001 58.001 56.455 1.546 RESID 130 (W): CB 32.937 32.937 31.209 1.728 RESID 130 (W): H 9.715 9.715 8.919 0.796 RESID 131 (G): N 109.234 109.234 108.057 1.177 RESID 131 (G): C 169.780 169.780 172.211 -2.431 RESID 131 (G): CA 43.517 43.517 43.887 -0.370 RESID 131 (G): H 8.040 8.040 8.386 -0.346 RESID 132 (P): HA 2.708 2.708 3.545 -0.837 RESID 132 (P): C 175.245 175.245 175.364 -0.119 RESID 132 (P): CA 60.742 60.742 61.299 -0.557 RESID 132 (P): CB 35.037 35.037 31.181 3.856 RESID 133 (F): N 118.611 118.611 123.342 -4.731 RESID 133 (F): HA 4.556 4.556 4.588 -0.032 RESID 133 (F): C 174.561 174.561 175.026 -0.465 RESID 133 (F): CA 55.647 55.647 55.832 -0.185 RESID 133 (F): CB 41.031 41.031 41.836 -0.805 RESID 133 (F): H 8.854 8.854 8.415 0.439 RESID 134 (Y): N 122.925 122.925 119.910 3.015 RESID 134 (Y): HA 4.753 4.753 4.634 0.119 RESID 134 (Y): C 175.261 175.261 175.866 -0.605 RESID 134 (Y): CA 58.290 58.290 58.653 -0.362 RESID 134 (Y): CB 38.154 38.154 40.362 -2.208 RESID 134 (Y): H 8.735 8.735 8.806 -0.071 RESID 135 (G): N 111.845 111.845 109.514 2.331 RESID 135 (G): C 171.876 171.876 172.191 -0.315 RESID 135 (G): CA 44.964 44.964 45.038 -0.074 RESID 135 (G): H 7.892 7.892 8.166 -0.274 RESID 136 (S): N 111.553 111.553 115.328 -3.775 RESID 136 (S): HA 4.603 4.603 5.003 -0.400 RESID 136 (S): C 171.887 171.887 173.401 -1.514 RESID 136 (S): CA 57.276 57.276 56.981 0.295 RESID 136 (S): CB 65.882 65.882 66.778 -0.895 RESID 136 (S): H 8.719 8.719 8.577 0.142 RESID 137 (I): N 122.010 122.010 123.965 -1.955 RESID 137 (I): HA 4.559 4.559 4.333 0.226 RESID 137 (I): C 175.751 175.751 174.832 0.919 RESID 137 (I): CA 60.788 60.788 60.473 0.315 RESID 137 (I): CB 39.372 39.372 39.875 -0.503 RESID 137 (I): H 8.609 8.609 8.730 -0.121 RESID 138 (Q): N 127.192 127.192 126.585 0.607 RESID 138 (Q): HA 4.686 4.686 4.605 0.081 RESID 138 (Q): C 175.218 175.218 175.807 -0.589 RESID 138 (Q): CA 54.394 54.394 53.527 0.867 RESID 138 (Q): CB 31.463 31.463 28.318 3.145 RESID 138 (Q): H 8.897 8.897 8.895 0.002 RESID 139 (T): N 118.272 118.272 116.073 2.199 RESID 139 (T): HA 4.822 4.822 4.252 0.570 RESID 139 (T): C 174.453 174.453 175.199 -0.746 RESID 139 (T): CA 61.273 61.273 62.565 -1.292 RESID 139 (T): CB 69.879 69.879 69.224 0.655 RESID 139 (T): H 8.614 8.614 8.157 0.457 RESID 140 (R): N 125.609 125.609 123.985 1.624 RESID 140 (R): HA 4.368 4.368 3.960 0.408 RESID 140 (R): C 175.791 175.791 174.189 1.602 RESID 140 (R): CA 56.130 56.130 56.823 -0.693 RESID 140 (R): CB 31.394 31.394 29.422 1.972 RESID 140 (R): H 8.427 8.427 8.708 -0.281 RESID 141 (A): N 126.259 126.259 127.434 -1.175 RESID 141 (A): HA 4.321 4.321 4.811 -0.490 RESID 141 (A): C 177.438 177.438 176.409 1.029 RESID 141 (A): CA 52.549 52.549 51.750 0.799 RESID 141 (A): CB 19.065 19.065 20.680 -1.615 RESID 141 (A): H 8.514 8.514 8.369 0.145 RESID 142 (L): N 121.708 121.708 118.070 3.638 RESID 142 (L): HA 4.366 4.366 4.024 0.342 RESID 142 (L): C 177.090 177.090 175.876 1.214 RESID 142 (L): CA 54.990 54.990 55.522 -0.532 RESID 142 (L): CB 42.582 42.582 42.078 0.504 RESID 142 (L): H 8.197 8.197 8.782 -0.585 RESID 143 (S): N 118.236 118.236 115.493 2.743 RESID 143 (S): HA 4.845 4.845 4.935 -0.090 RESID 143 (S): C 173.493 173.493 172.473 1.020 RESID 143 (S): CA 55.931 55.931 56.155 -0.224 RESID 143 (S): CB 64.046 64.046 64.722 -0.677 RESID 143 (S): H 8.418 8.418 8.484 -0.066 RESID 144 (P): HA 4.425 4.425 4.671 -0.246 RESID 144 (P): C 177.228 177.228 176.993 0.235 RESID 144 (P): CA 64.026 64.026 63.596 0.430 RESID 144 (P): CB 32.005 32.005 32.498 -0.492 RESID 145 (E): N 118.249 118.249 119.071 -0.822 RESID 145 (E): HA 4.264 4.264 4.327 -0.063 RESID 145 (E): C 176.258 176.258 176.376 -0.118 RESID 145 (E): CA 57.105 57.105 57.115 -0.010 RESID 145 (E): CB 29.558 29.558 29.907 -0.349 RESID 145 (E): H 8.479 8.479 8.680 -0.201 RESID 146 (R): N 119.556 119.556 119.922 -0.366 RESID 146 (R): HA 4.357 4.357 4.514 -0.157 RESID 146 (R): C 175.537 175.537 174.589 0.948 RESID 146 (R): CA 55.963 55.963 54.850 1.113 RESID 146 (R): CB 29.289 29.289 32.121 -2.832 RESID 146 (R): H 7.814 7.814 7.633 0.181 RESID 149 (P): HA 4.467 4.467 4.520 -0.053 RESID 149 (P): C 177.074 177.074 176.140 0.934 RESID 149 (P): CA 63.412 63.412 63.398 0.014 RESID 149 (P): CB 32.238 32.238 32.196 0.042 RESID 150 (G): N 108.783 108.783 107.616 1.167 RESID 150 (G): C 171.221 171.221 172.167 -0.946 RESID 150 (G): CA 44.560 44.560 44.510 0.050 RESID 150 (G): H 8.139 8.139 7.762 0.377 RESID 151 (P): HA 4.481 4.481 4.530 -0.049 RESID 151 (P): C 176.909 176.909 176.047 0.862 RESID 151 (P): CA 62.663 62.663 62.982 -0.319 RESID 151 (P): CB 32.428 32.428 31.721 0.707 RESID 152 (A): N 124.176 124.176 128.086 -3.910 RESID 152 (A): HA 4.250 4.250 4.221 0.029 RESID 152 (A): C 177.242 177.242 177.287 -0.045 RESID 152 (A): CA 53.534 53.534 53.540 -0.006 RESID 152 (A): CB 19.332 19.332 19.018 0.314 RESID 152 (A): H 8.638 8.638 8.498 0.140 RESID 153 (V): N 116.171 116.171 117.145 -0.974 RESID 153 (V): HA 4.906 4.906 4.219 0.687 RESID 153 (V): C 175.243 175.243 175.855 -0.612 RESID 153 (V): CA 60.323 60.323 62.096 -1.773 RESID 153 (V): CB 34.073 34.073 32.696 1.377 RESID 153 (V): H 7.655 7.655 7.403 0.252 RESID 154 (T): N 117.976 117.976 122.854 -4.878 RESID 154 (T): HA 4.547 4.547 4.625 -0.078 RESID 154 (T): C 172.201 172.201 173.470 -1.269 RESID 154 (T): CA 60.572 60.572 61.477 -0.905 RESID 154 (T): CB 71.880 71.880 70.846 1.034 RESID 154 (T): H 8.834 8.834 8.125 0.709 RESID 155 (L): N 125.573 125.573 123.336 2.237 RESID 155 (L): HA 4.435 4.435 5.077 -0.642 RESID 155 (L): C 174.919 174.919 176.436 -1.517 RESID 155 (L): CA 54.200 54.200 53.790 0.410 RESID 155 (L): CB 43.344 43.344 43.381 -0.037 RESID 155 (L): H 8.725 8.725 8.578 0.147 RESID 156 (M): N 129.631 129.631 124.670 4.961 RESID 156 (M): HA 4.831 4.831 4.820 0.011 RESID 156 (M): C 174.332 174.332 174.450 -0.118 RESID 156 (M): CA 54.277 54.277 54.046 0.231 RESID 156 (M): CB 30.842 30.842 31.357 -0.515 RESID 156 (M): H 9.046 9.046 9.177 -0.131 RESID 157 (V): N 114.943 114.943 116.737 -1.794 RESID 157 (V): HA 4.781 4.781 4.610 0.171 RESID 157 (V): C 175.150 175.150 174.825 0.325 RESID 157 (V): CA 58.419 58.419 58.993 -0.574 RESID 157 (V): CB 36.266 36.266 34.605 1.661 RESID 157 (V): H 7.392 7.392 7.930 -0.538 RESID 158 (D): N 121.797 121.797 124.386 -2.589 RESID 158 (D): HA 4.490 4.490 4.455 0.035 RESID 158 (D): C 177.393 177.393 177.229 0.164 RESID 158 (D): CA 55.171 55.171 55.932 -0.761 RESID 158 (D): CB 42.484 42.484 41.919 0.565 RESID 158 (D): H 8.917 8.917 8.884 0.033 RESID 159 (E): N 122.457 122.457 121.847 0.610 RESID 159 (E): HA 3.867 3.867 4.013 -0.146 RESID 159 (E): C 177.007 177.007 176.614 0.393 RESID 159 (E): CA 59.472 59.472 58.740 0.732 RESID 159 (E): CB 29.512 29.512 29.941 -0.429 RESID 159 (E): H 8.778 8.778 8.838 -0.060 RESID 160 (S): N 111.958 111.958 113.105 -1.147 RESID 160 (S): HA 4.369 4.369 4.391 -0.022 RESID 160 (S): C 174.257 174.257 173.677 0.580 RESID 160 (S): CA 58.486 58.486 58.305 0.181 RESID 160 (S): CB 63.796 63.796 63.171 0.625 RESID 160 (S): H 8.346 8.346 8.058 0.288 RESID 161 (C): N 124.230 124.230 123.124 1.106 RESID 161 (C): HA 4.325 4.325 4.353 -0.028 RESID 161 (C): C 177.266 177.266 176.447 0.819 RESID 161 (C): CA 59.255 59.255 59.350 -0.095 RESID 161 (C): CB 27.776 27.776 29.099 -1.323 RESID 161 (C): H 7.860 7.860 7.721 0.139 RESID 162 (W): N 132.216 132.216 128.874 3.342 RESID 162 (W): HA 4.261 4.261 4.547 -0.286 RESID 162 (W): C 176.655 176.655 176.296 0.359 RESID 162 (W): CA 59.570 59.570 58.506 1.064 RESID 162 (W): CB 27.763 27.763 27.593 0.170 RESID 162 (W): H 8.297 8.297 9.122 -0.825 RESID 163 (L): N 118.647 118.647 119.447 -0.800 RESID 163 (L): HA 3.156 3.156 3.394 -0.238 RESID 163 (L): C 179.052 179.052 178.131 0.921 RESID 163 (L): CA 56.800 56.800 56.338 0.462 RESID 163 (L): CB 41.697 41.697 40.534 1.163 RESID 163 (L): H 6.557 6.557 6.725 -0.168 RESID 164 (R): N 114.192 114.192 115.127 -0.935 RESID 164 (R): HA 3.842 3.842 4.293 -0.451 RESID 164 (R): C 176.507 176.507 176.776 -0.269 RESID 164 (R): CA 58.043 58.043 56.791 1.252 RESID 164 (R): CB 30.289 30.289 30.330 -0.041 RESID 164 (R): H 7.380 7.380 7.459 -0.079 RESID 165 (M): N 115.197 115.197 118.399 -3.202 RESID 165 (M): HA 4.394 4.394 4.398 -0.004 RESID 165 (M): C 176.330 176.330 175.397 0.933 RESID 165 (M): CA 55.206 55.206 56.657 -1.452 RESID 165 (M): CB 33.038 33.038 33.576 -0.538 RESID 165 (M): H 7.893 7.893 7.554 0.339 RESID 166 (L): N 118.629 118.629 120.157 -1.528 RESID 166 (L): HA 4.432 4.432 4.596 -0.164 RESID 166 (L): C 174.419 174.419 174.667 -0.248 RESID 166 (L): CA 52.573 52.573 52.009 0.564 RESID 166 (L): CB 42.127 42.127 41.650 0.477 RESID 166 (L): H 6.970 6.970 7.168 -0.198 RESID 167 (P): HA 4.540 4.540 4.553 -0.013 RESID 167 (P): C 175.900 175.900 176.280 -0.380 RESID 167 (P): CA 63.100 63.100 62.560 0.540 RESID 167 (P): CB 31.647 31.647 32.377 -0.730 RESID 168 (Q): N 122.538 122.538 121.781 0.757 RESID 168 (Q): HA 5.512 5.512 4.849 0.663 RESID 168 (Q): C 177.666 177.666 176.198 1.468 RESID 168 (Q): CA 54.104 54.104 55.877 -1.773 RESID 168 (Q): CB 29.767 29.767 29.513 0.254 RESID 168 (Q): H 8.520 8.520 8.574 -0.054 RESID 169 (V): N 116.078 116.078 118.818 -2.740 RESID 169 (V): HA 4.859 4.859 4.532 0.327 RESID 169 (V): C 176.343 176.343 175.566 0.777 RESID 169 (V): CA 58.940 58.940 60.245 -1.305 RESID 169 (V): CB 34.611 34.611 33.538 1.073 RESID 169 (V): H 9.070 9.070 8.418 0.652 RESID 170 (L): N 118.127 118.127 122.625 -4.498 RESID 170 (L): HA 4.592 4.592 4.304 0.288 RESID 170 (L): C 178.106 178.106 177.094 1.012 RESID 170 (L): CA 55.888 55.888 56.705 -0.817 RESID 170 (L): CB 43.934 43.934 40.946 2.989 RESID 170 (L): H 8.616 8.616 8.646 -0.030 RESID 171 (T): N 106.822 106.822 110.741 -3.919 RESID 171 (T): HA 4.795 4.795 4.364 0.431 RESID 171 (T): C 174.293 174.293 175.527 -1.234 RESID 171 (T): CA 58.935 58.935 60.793 -1.858 RESID 171 (T): CB 71.215 71.215 69.782 1.433 RESID 171 (T): H 7.224 7.224 7.877 -0.653 RESID 172 (E): N 121.961 121.961 125.517 -3.556 RESID 172 (E): HA 3.836 3.836 4.041 -0.205 RESID 172 (E): C 178.898 178.898 178.172 0.726 RESID 172 (E): CA 59.547 59.547 59.095 0.452 RESID 172 (E): CB 29.759 29.759 28.564 1.194 RESID 172 (E): H 9.059 9.059 9.034 0.025 RESID 173 (E): N 117.271 117.271 120.387 -3.116 RESID 173 (E): HA 3.977 3.977 4.102 -0.125 RESID 173 (E): C 177.243 177.243 176.713 0.530 RESID 173 (E): CA 59.538 59.538 57.948 1.590 RESID 173 (E): CB 29.077 29.077 29.168 -0.091 RESID 173 (E): H 8.683 8.683 8.710 -0.027 RESID 174 (A): N 118.548 118.548 119.341 -0.793 RESID 174 (A): HA 4.151 4.151 4.280 -0.129 RESID 174 (A): C 177.191 177.191 176.694 0.497 RESID 174 (A): CA 52.406 52.406 51.426 0.980 RESID 174 (A): CB 19.554 19.554 19.248 0.306 RESID 174 (A): H 7.246 7.246 7.246 0.000 RESID 175 (A): N 121.587 121.587 120.725 0.862 RESID 175 (A): HA 4.277 4.277 4.537 -0.260 RESID 175 (A): C 176.928 176.928 175.690 1.238 RESID 175 (A): CA 51.969 51.969 51.245 0.725 RESID 175 (A): CB 21.709 21.709 21.428 0.281 RESID 175 (A): H 7.251 7.251 7.252 -0.001 RESID 176 (N): N 115.090 115.090 117.399 -2.309 RESID 176 (N): HA 4.831 4.831 5.056 -0.225 RESID 176 (N): C 176.966 176.966 174.437 2.529 RESID 176 (N): CA 51.821 51.821 53.396 -1.575 RESID 176 (N): CB 38.915 38.915 41.805 -2.890 RESID 176 (N): H 8.906 8.906 8.520 0.386 RESID 177 (S): N 108.922 108.922 114.633 -5.711 RESID 177 (S): HA 5.768 5.768 5.393 0.375 RESID 177 (S): C 174.000 174.000 172.771 1.229 RESID 177 (S): CA 57.727 57.727 57.385 0.342 RESID 177 (S): CB 66.424 66.424 65.653 0.771 RESID 177 (S): H 8.233 8.233 7.645 0.588 RESID 178 (E): N 119.202 119.202 122.616 -3.414 RESID 178 (E): HA 5.781 5.781 5.439 0.342 RESID 178 (E): C 174.864 174.864 175.486 -0.622 RESID 178 (E): CA 54.313 54.313 54.422 -0.109 RESID 178 (E): CB 33.502 33.502 32.648 0.854 RESID 178 (E): H 9.621 9.621 8.941 0.680 RESID 179 (I): N 122.055 122.055 122.913 -0.858 RESID 179 (I): HA 5.569 5.569 5.337 0.232 RESID 179 (I): C 173.122 173.122 174.881 -1.759 RESID 179 (I): CA 59.640 59.640 59.728 -0.088 RESID 179 (I): CB 40.847 40.847 39.335 1.512 RESID 179 (I): H 8.330 8.330 9.113 -0.783 RESID 180 (Y): N 122.320 122.320 123.960 -1.640 RESID 180 (Y): HA 5.146 5.146 5.124 0.022 RESID 180 (Y): C 171.960 171.960 173.316 -1.356 RESID 180 (Y): CA 54.643 54.643 54.687 -0.044 RESID 180 (Y): CB 41.379 41.379 41.096 0.283 RESID 180 (Y): H 8.485 8.485 8.778 -0.293 RESID 181 (R): N 121.212 121.212 120.271 0.941 RESID 181 (R): HA 5.237 5.237 5.454 -0.217 RESID 181 (R): C 176.254 176.254 175.879 0.375 RESID 181 (R): CA 54.638 54.638 54.852 -0.214 RESID 181 (R): CB 32.537 32.537 32.292 0.245 RESID 181 (R): H 8.982 8.982 8.637 0.345 RESID 182 (K): N 127.593 127.593 124.587 3.006 RESID 182 (K): HA 4.527 4.527 4.580 -0.053 RESID 182 (K): C 175.574 175.574 175.155 0.419 RESID 182 (K): CA 56.775 56.775 56.568 0.207 RESID 182 (K): CB 35.250 35.250 35.400 -0.150 RESID 182 (K): H 9.295 9.295 9.204 0.091 RESID 183 (D): N 127.652 127.652 124.777 2.875 RESID 183 (D): HA 4.284 4.284 4.398 -0.114 RESID 183 (D): C 175.070 175.070 175.314 -0.244 RESID 183 (D): CA 56.480 56.480 55.891 0.589 RESID 183 (D): CB 39.068 39.068 39.955 -0.887 RESID 183 (D): H 9.479 9.479 9.194 0.285 RESID 184 (D): N 115.373 115.373 113.185 2.188 RESID 184 (D): HA 4.449 4.449 4.338 0.111 RESID 184 (D): C 174.163 174.163 174.362 -0.199 RESID 184 (D): CA 55.076 55.076 55.259 -0.183 RESID 184 (D): CB 40.167 40.167 40.208 -0.041 RESID 184 (D): H 8.835 8.835 8.804 0.031 RESID 185 (A): N 121.204 121.204 118.126 3.078 RESID 185 (A): HA 4.736 4.736 4.811 -0.075 RESID 185 (A): C 174.769 174.769 175.572 -0.803 RESID 185 (A): CA 50.953 50.953 50.482 0.471 RESID 185 (A): CB 23.287 23.287 22.256 1.031 RESID 185 (A): H 7.907 7.907 7.643 0.264 RESID 186 (L): N 116.380 116.380 119.080 -2.700 RESID 186 (L): HA 5.202 5.202 4.979 0.223 RESID 186 (L): C 175.730 175.730 175.919 -0.189 RESID 186 (L): CA 53.001 53.001 53.719 -0.718 RESID 186 (L): CB 44.217 44.217 43.711 0.506 RESID 186 (L): H 8.700 8.700 8.426 0.274 RESID 187 (W): N 119.386 119.386 122.468 -3.082 RESID 187 (W): HA 4.899 4.899 5.036 -0.137 RESID 187 (W): C 173.711 173.711 175.113 -1.402 RESID 187 (W): CA 55.619 55.619 56.188 -0.570 RESID 187 (W): CB 32.305 32.305 31.546 0.759 RESID 187 (W): H 8.502 8.502 9.236 -0.734 RESID 188 (C): N 120.281 120.281 124.279 -3.998 RESID 188 (C): HA 5.980 5.980 5.416 0.564 RESID 188 (C): C 173.044 173.044 174.211 -1.167 RESID 188 (C): CA 55.965 55.965 57.407 -1.442 RESID 188 (C): CB 30.255 30.255 29.550 0.705 RESID 188 (C): H 9.296 9.296 9.656 -0.360 RESID 189 (R): N 127.412 127.412 127.644 -0.232 RESID 189 (R): HA 5.763 5.763 5.163 0.600 RESID 189 (R): C 174.909 174.909 174.955 -0.046 RESID 189 (R): CA 53.595 53.595 54.562 -0.967 RESID 189 (R): CB 35.422 35.422 34.276 1.146 RESID 189 (R): H 9.656 9.656 9.352 0.303 RESID 190 (V): N 126.214 126.214 124.368 1.846 RESID 190 (V): HA 4.385 4.385 4.583 -0.198 RESID 190 (V): C 178.228 178.228 176.367 1.861 RESID 190 (V): CA 63.620 63.620 62.622 0.998 RESID 190 (V): CB 32.536 32.536 31.950 0.586 RESID 190 (V): H 9.007 9.007 9.180 -0.173 RESID 191 (T): N 120.028 120.028 119.552 0.476 RESID 191 (T): HA 4.405 4.405 4.565 -0.160 RESID 191 (T): C 174.280 174.280 174.870 -0.590 RESID 191 (T): CA 62.039 62.039 61.493 0.546 RESID 191 (T): CB 68.849 68.849 69.598 -0.749 RESID 191 (T): H 8.978 8.978 8.805 0.173 RESID 192 (K): N 121.245 121.245 120.886 0.359 RESID 192 (K): HA 4.611 4.611 4.686 -0.075 RESID 192 (K): C 172.664 172.664 175.236 -2.572 RESID 192 (K): CA 54.687 54.687 53.534 1.153 RESID 192 (K): CB 36.283 36.283 36.157 0.126 RESID 192 (K): H 7.601 7.601 7.468 0.133 RESID 193 (V): N 116.146 116.146 121.156 -5.010 RESID 193 (V): HA 4.072 4.072 4.382 -0.310 RESID 193 (V): C 177.044 177.044 176.350 0.694 RESID 193 (V): CA 63.908 63.908 62.331 1.577 RESID 193 (V): CB 31.718 31.718 31.917 -0.199 RESID 193 (V): H 8.041 8.041 8.362 -0.321 RESID 194 (V): N 129.003 129.003 128.964 0.039 RESID 194 (V): HA 4.651 4.651 4.583 0.068 RESID 194 (V): C 173.263 173.263 173.995 -0.732 RESID 194 (V): CA 58.747 58.747 59.352 -0.605 RESID 194 (V): CB 34.609 34.609 33.449 1.160 RESID 194 (V): H 8.061 8.061 8.930 -0.869 RESID 195 (P): HA 4.498 4.498 4.569 -0.071 RESID 195 (P): C 175.914 175.914 176.484 -0.570 RESID 195 (P): CA 61.990 61.990 62.196 -0.206 RESID 195 (P): CB 32.148 32.148 32.196 -0.048 RESID 196 (S): N 114.004 114.004 118.637 -4.633 RESID 196 (S): HA 3.441 3.441 4.111 -0.670 RESID 196 (S): C 176.302 176.302 175.654 0.648 RESID 196 (S): CA 60.396 60.396 60.430 -0.034 RESID 196 (S): CB 62.734 62.734 63.059 -0.325 RESID 196 (S): H 8.192 8.192 8.479 -0.287 RESID 197 (G): N 116.467 116.467 115.404 1.063 RESID 197 (G): C 174.257 174.257 174.319 -0.062 RESID 197 (G): CA 45.198 45.198 44.920 0.278 RESID 197 (G): H 8.741 8.741 9.045 -0.304 RESID 198 (G): N 109.849 109.849 108.558 1.291 RESID 198 (G): C 172.252 172.252 173.270 -1.018 RESID 198 (G): CA 44.867 44.867 43.567 1.300 RESID 198 (G): H 8.863 8.863 8.053 0.809 RESID 199 (L): N 121.635 121.635 120.833 0.802 RESID 199 (L): HA 4.696 4.696 4.896 -0.200 RESID 199 (L): C 177.634 177.634 176.970 0.664 RESID 199 (L): CA 55.030 55.030 53.954 1.076 RESID 199 (L): CB 42.253 42.253 43.382 -1.129 RESID 199 (L): H 8.058 8.058 8.242 -0.184 RESID 200 (L): N 121.810 121.810 115.035 6.775 RESID 200 (L): HA 4.930 4.930 4.812 0.118 RESID 200 (L): C 175.286 175.286 174.205 1.081 RESID 200 (L): CA 54.772 54.772 53.795 0.977 RESID 200 (L): CB 44.270 44.270 44.687 -0.417 RESID 200 (L): H 7.405 7.405 7.585 -0.180 RESID 201 (Y): N 119.080 119.080 117.426 1.654 RESID 201 (Y): HA 4.757 4.757 4.789 -0.032 RESID 201 (Y): C 175.450 175.450 175.198 0.252 RESID 201 (Y): CA 57.667 57.667 56.808 0.859 RESID 201 (Y): CB 42.420 42.420 41.223 1.197 RESID 201 (Y): H 9.097 9.097 8.171 0.926 RESID 202 (V): N 126.404 126.404 122.001 4.403 RESID 202 (V): HA 5.288 5.288 4.772 0.516 RESID 202 (V): C 172.002 172.002 174.277 -2.275 RESID 202 (V): CA 58.901 58.901 60.525 -1.623 RESID 202 (V): CB 36.842 36.842 34.354 2.488 RESID 202 (V): H 9.190 9.190 8.629 0.561 RESID 203 (R): N 126.705 126.705 129.431 -2.726 RESID 203 (R): HA 5.182 5.182 4.903 0.279 RESID 203 (R): C 175.399 175.399 174.454 0.945 RESID 203 (R): CA 53.671 53.671 53.358 0.313 RESID 203 (R): CB 34.863 34.863 32.858 2.005 RESID 203 (R): H 8.172 8.172 8.433 -0.261 RESID 204 (L): N 124.736 124.736 126.104 -1.368 RESID 204 (L): HA 4.597 4.597 5.103 -0.506 RESID 204 (L): C 175.703 175.703 177.147 -1.444 RESID 204 (L): CA 54.272 54.272 53.603 0.669 RESID 204 (L): CB 40.785 40.785 43.371 -2.586 RESID 204 (L): H 8.779 8.779 8.638 0.141 RESID 205 (V): N 126.242 126.242 120.463 5.779 RESID 205 (V): HA 4.100 4.100 4.048 0.052 RESID 205 (V): C 175.724 175.724 176.234 -0.510 RESID 205 (V): CA 63.105 63.105 63.913 -0.808 RESID 205 (V): CB 32.380 32.380 33.043 -0.663 RESID 205 (V): H 8.847 8.847 8.312 0.535 RESID 206 (T): N 117.425 117.425 119.480 -2.055 RESID 206 (T): HA 4.357 4.357 4.414 -0.057 RESID 206 (T): C 174.554 174.554 174.336 0.218 RESID 206 (T): CA 61.378 61.378 61.503 -0.125 RESID 206 (T): CB 69.877 69.877 69.692 0.185 RESID 206 (T): H 8.152 8.152 8.098 0.054 RESID 207 (E): N 123.543 123.543 119.401 4.142 RESID 207 (E): HA 4.426 4.426 4.307 0.119 RESID 207 (E): CA 54.564 54.564 56.123 -1.559 RESID 207 (E): CB 29.469 29.469 28.827 0.642 RESID 207 (E): H 8.205 8.205 8.595 -0.390 RESID 210 (G): C 173.289 173.289 172.442 0.847 RESID 210 (G): CA 45.022 45.022 45.690 -0.668 RESID 211 (A): N 125.193 125.193 122.257 2.936 RESID 211 (A): HA 4.591 4.591 4.542 0.049 RESID 211 (A): CA 50.442 50.442 51.422 -0.980 RESID 211 (A): CB 18.119 18.119 19.537 -1.418 RESID 211 (A): H 8.108 8.108 7.381 0.727 RESID 219 (P): HA 4.438 4.438 4.377 0.061 RESID 219 (P): C 176.795 176.795 176.331 0.464 RESID 219 (P): CA 62.941 62.941 62.943 -0.001 RESID 219 (P): CB 31.968 31.968 31.867 0.101 RESID 220 (V): N 120.453 120.453 122.701 -2.248 RESID 220 (V): HA 4.106 4.106 4.027 0.079 RESID 220 (V): C 175.889 175.889 176.118 -0.229 RESID 220 (V): CA 62.035 62.035 62.117 -0.082 RESID 220 (V): CB 32.842 32.842 32.490 0.352 RESID 220 (V): H 8.188 8.188 8.364 -0.176 RESID 221 (E): N 126.286 126.286 121.865 4.421 RESID 221 (E): HA 4.624 4.624 4.406 0.218 RESID 221 (E): C 174.647 174.647 174.513 0.134 RESID 221 (E): CA 54.194 54.194 54.182 0.012 RESID 221 (E): CB 29.494 29.494 29.658 -0.164 RESID 221 (E): H 8.473 8.473 8.049 0.424 RESID 222 (P): HA 4.399 4.399 4.294 0.105 RESID 222 (P): C 177.800 177.800 176.042 1.758 RESID 222 (P): CA 63.817 63.817 63.299 0.518 RESID 222 (P): CB 31.940 31.940 31.842 0.098 RESID 223 (G): N 109.659 109.659 112.982 -3.323 RESID 223 (G): C 174.876 174.876 174.447 0.429 RESID 223 (G): CA 45.329 45.329 45.542 -0.213 RESID 223 (G): H 8.537 8.537 9.222 -0.685 RESID 224 (G): N 108.910 108.910 111.018 -2.108 RESID 224 (G): C 173.972 173.972 174.178 -0.206 RESID 224 (G): CA 45.186 45.186 45.000 0.186 RESID 224 (G): H 8.257 8.257 8.703 -0.446 RESID 225 (L): N 121.779 121.779 121.919 -0.140 RESID 225 (L): HA 4.362 4.362 4.692 -0.330 RESID 225 (L): C 176.883 176.883 176.736 0.147 RESID 225 (L): CA 54.765 54.765 53.695 1.070 RESID 225 (L): CB 42.492 42.492 42.314 0.178 RESID 225 (L): H 8.109 8.109 8.213 -0.104 N HA C CA CB H RESID 104 (P): ----- -0.159 0.659 1.212 0.229 ----- RESID 105 (E): -0.562 0.101 0.570 0.307 0.048 -0.096 RESID 106 (E): -0.515 -0.268 -1.265 2.062 2.393 0.826 RESID 107 (L): -0.631 0.149 -1.689 -1.086 1.173 0.325 RESID 108 (E): -3.640 -0.682 -1.311 -0.305 -1.221 -0.121 RESID 109 (L): -3.500 0.139 0.557 -1.126 1.702 -0.714 RESID 110 (A): -1.737 -0.107 -0.298 0.268 -0.586 -0.119 RESID 111 (L): -1.253 -0.213 -0.768 0.017 0.865 -0.518 RESID 112 (Q): 0.337 0.096 -0.257 1.204 2.308 -0.298 RESID 113 (D): 1.329 0.018 -0.707 0.807 -0.448 0.540 RESID 114 (G): -6.406 ----- -0.368 0.633 ----- 0.301 RESID 115 (Q): -1.953 0.112 0.167 -0.088 0.981 0.141 RESID 116 (R): -0.780 0.362 -0.052 -0.052 -0.259 0.049 RESID 117 (C): 0.780 0.194 -1.551 0.553 -0.012 -0.202 RESID 118 (V): -5.162 0.394 -0.764 -0.737 1.678 -0.545 RESID 119 (R): 1.836 0.082 0.013 0.647 0.962 0.139 RESID 120 (A): 2.471 0.028 2.135 0.222 -0.999 0.017 RESID 121 (R): -0.205 -0.317 -1.501 -0.582 -0.189 0.859 RESID 122 (L): -2.199 0.026 -2.267 -1.097 0.287 -0.505 RESID 123 (S): -5.446 0.068 0.475 0.787 0.155 -0.238 RESID 124 (L): -2.165 0.318 -0.476 -1.423 2.036 1.258 RESID 125 (T): -1.307 -0.268 -0.879 0.498 0.290 -0.852 RESID 126 (E): -0.717 -0.496 0.196 0.791 0.734 -0.375 RESID 127 (G): 1.998 ----- 0.536 -0.271 ----- -0.633 RESID 128 (L): 3.234 -0.307 0.008 1.018 -0.611 -0.123 RESID 129 (S): -3.958 0.275 -0.739 -0.862 1.448 -0.340 RESID 130 (W): -1.750 0.236 -2.813 1.546 1.728 0.796 RESID 131 (G): 1.177 ----- -2.431 -0.370 ----- -0.346 RESID 132 (P): ----- -0.837 -0.119 -0.557 3.856 ----- RESID 133 (F): -4.731 -0.032 -0.465 -0.185 -0.805 0.439 RESID 134 (Y): 3.015 0.119 -0.605 -0.362 -2.208 -0.071 RESID 135 (G): 2.331 ----- -0.315 -0.074 ----- -0.274 RESID 136 (S): -3.775 -0.400 -1.514 0.295 -0.895 0.142 RESID 137 (I): -1.955 0.226 0.919 0.315 -0.503 -0.121 RESID 138 (Q): 0.607 0.081 -0.589 0.867 3.145 0.002 RESID 139 (T): 2.199 0.570 -0.746 -1.292 0.655 0.457 RESID 140 (R): 1.624 0.408 1.602 -0.693 1.972 -0.281 RESID 141 (A): -1.175 -0.490 1.029 0.799 -1.615 0.145 RESID 142 (L): 3.638 0.342 1.214 -0.532 0.504 -0.585 RESID 143 (S): 2.743 -0.090 1.020 -0.224 -0.677 -0.066 RESID 144 (P): ----- -0.246 0.235 0.430 -0.492 ----- RESID 145 (E): -0.822 -0.063 -0.118 -0.010 -0.349 -0.201 RESID 146 (R): -0.366 -0.157 0.948 1.113 -2.832 0.181 RESID 149 (P): ----- -0.053 0.934 0.014 0.042 ----- RESID 150 (G): 1.167 ----- -0.946 0.050 ----- 0.377 RESID 151 (P): ----- -0.049 0.862 -0.319 0.707 ----- RESID 152 (A): -3.910 0.029 -0.045 -0.006 0.314 0.140 RESID 153 (V): -0.974 0.687 -0.612 -1.773 1.377 0.252 RESID 154 (T): -4.878 -0.078 -1.269 -0.905 1.034 0.709 RESID 155 (L): 2.237 -0.642 -1.517 0.410 -0.037 0.147 RESID 156 (M): 4.961 0.011 -0.118 0.231 -0.515 -0.131 RESID 157 (V): -1.794 0.171 0.325 -0.574 1.661 -0.538 RESID 158 (D): -2.589 0.035 0.164 -0.761 0.565 0.033 RESID 159 (E): 0.610 -0.146 0.393 0.732 -0.429 -0.060 RESID 160 (S): -1.147 -0.022 0.580 0.181 0.625 0.288 RESID 161 (C): 1.106 -0.028 0.819 -0.095 -1.323 0.139 RESID 162 (W): 3.342 -0.286 0.359 1.064 0.170 -0.825 RESID 163 (L): -0.800 -0.238 0.921 0.462 1.163 -0.168 RESID 164 (R): -0.935 -0.451 -0.269 1.252 -0.041 -0.079 RESID 165 (M): -3.202 -0.004 0.933 -1.452 -0.538 0.339 RESID 166 (L): -1.528 -0.164 -0.248 0.564 0.477 -0.198 RESID 167 (P): ----- -0.013 -0.380 0.540 -0.730 ----- RESID 168 (Q): 0.757 0.663 1.468 -1.773 0.254 -0.054 RESID 169 (V): -2.740 0.327 0.777 -1.305 1.073 0.652 RESID 170 (L): -4.498 0.288 1.012 -0.817 2.989 -0.030 RESID 171 (T): -3.919 0.431 -1.234 -1.858 1.433 -0.653 RESID 172 (E): -3.556 -0.205 0.726 0.452 1.194 0.025 RESID 173 (E): -3.116 -0.125 0.530 1.590 -0.091 -0.027 RESID 174 (A): -0.793 -0.129 0.497 0.980 0.306 0.000 RESID 175 (A): 0.862 -0.260 1.238 0.725 0.281 -0.001 RESID 176 (N): -2.309 -0.225 2.529 -1.575 -2.890 0.386 RESID 177 (S): -5.711 0.375 1.229 0.342 0.771 0.588 RESID 178 (E): -3.414 0.342 -0.622 -0.109 0.854 0.680 RESID 179 (I): -0.858 0.232 -1.759 -0.088 1.512 -0.783 RESID 180 (Y): -1.640 0.022 -1.356 -0.044 0.283 -0.293 RESID 181 (R): 0.941 -0.217 0.375 -0.214 0.245 0.345 RESID 182 (K): 3.006 -0.053 0.419 0.207 -0.150 0.091 RESID 183 (D): 2.875 -0.114 -0.244 0.589 -0.887 0.285 RESID 184 (D): 2.188 0.111 -0.199 -0.183 -0.041 0.031 RESID 185 (A): 3.078 -0.075 -0.803 0.471 1.031 0.264 RESID 186 (L): -2.700 0.223 -0.189 -0.718 0.506 0.274 RESID 187 (W): -3.082 -0.137 -1.402 -0.570 0.759 -0.734 RESID 188 (C): -3.998 0.564 -1.167 -1.442 0.705 -0.360 RESID 189 (R): -0.232 0.600 -0.046 -0.967 1.146 0.303 RESID 190 (V): 1.846 -0.198 1.861 0.998 0.586 -0.173 RESID 191 (T): 0.476 -0.160 -0.590 0.546 -0.749 0.173 RESID 192 (K): 0.359 -0.075 -2.572 1.153 0.126 0.133 RESID 193 (V): -5.010 -0.310 0.694 1.577 -0.199 -0.321 RESID 194 (V): 0.039 0.068 -0.732 -0.605 1.160 -0.869 RESID 195 (P): ----- -0.071 -0.570 -0.206 -0.048 ----- RESID 196 (S): -4.633 -0.670 0.648 -0.034 -0.325 -0.287 RESID 197 (G): 1.063 ----- -0.062 0.278 ----- -0.304 RESID 198 (G): 1.291 ----- -1.018 1.300 ----- 0.809 RESID 199 (L): 0.802 -0.200 0.664 1.076 -1.129 -0.184 RESID 200 (L): 6.775 0.118 1.081 0.977 -0.417 -0.180 RESID 201 (Y): 1.654 -0.032 0.252 0.859 1.197 0.926 RESID 202 (V): 4.403 0.516 -2.275 -1.623 2.488 0.561 RESID 203 (R): -2.726 0.279 0.945 0.313 2.005 -0.261 RESID 204 (L): -1.368 -0.506 -1.444 0.669 -2.586 0.141 RESID 205 (V): 5.779 0.052 -0.510 -0.808 -0.663 0.535 RESID 206 (T): -2.055 -0.057 0.218 -0.125 0.185 0.054 RESID 207 (E): 4.142 0.119 ----- -1.559 0.642 -0.390 RESID 210 (G): ----- ----- 0.847 -0.668 ----- ----- RESID 211 (A): 2.936 0.049 ----- -0.980 -1.418 0.727 RESID 219 (P): ----- 0.061 0.464 -0.001 0.101 ----- RESID 220 (V): -2.248 0.079 -0.229 -0.082 0.352 -0.176 RESID 221 (E): 4.421 0.218 0.134 0.012 -0.164 0.424 RESID 222 (P): ----- 0.105 1.758 0.518 0.098 ----- RESID 223 (G): -3.323 ----- 0.429 -0.213 ----- -0.685 RESID 224 (G): -2.108 ----- -0.206 0.186 ----- -0.446 RESID 225 (L): -0.140 -0.330 0.147 1.070 0.178 -0.104 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 102 Average Difference: 0.482 +/- 2.800 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 120 Average Difference: 0.005 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 110 Average Difference: 0.080 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 0.854 ppm Count: 112 Average Difference: -0.037 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 102 Average Difference: -0.318 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 102 Average Difference: -0.015 +/- 0.444 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 120.180 1.509 RESID 101 (W): HA 4.939 4.939 4.864 0.075 RESID 101 (W): C 175.716 175.716 174.888 0.828 RESID 101 (W): CA 56.771 56.771 55.808 0.963 RESID 101 (W): CB 29.973 29.973 28.508 1.465 RESID 101 (W): H 8.581 8.581 8.271 0.310 RESID 104 (P): HA 4.226 4.226 4.460 -0.234 RESID 104 (P): C 177.413 177.413 177.111 0.302 RESID 104 (P): CA 62.522 62.522 61.267 1.254 RESID 104 (P): CB 32.719 32.719 32.223 0.496 RESID 105 (E): N 119.946 119.946 120.154 -0.208 RESID 105 (E): HA 4.149 4.149 4.190 -0.041 RESID 105 (E): C 177.649 177.649 176.611 1.038 RESID 105 (E): CA 58.786 58.786 57.835 0.951 RESID 105 (E): CB 29.973 29.973 29.166 0.807 RESID 105 (E): H 8.673 8.673 8.791 -0.118 RESID 106 (E): N 116.207 116.207 117.749 -1.542 RESID 106 (E): HA 4.052 4.052 4.424 -0.372 RESID 106 (E): C 174.918 174.918 175.712 -0.794 RESID 106 (E): CA 59.459 59.459 56.880 2.579 RESID 106 (E): CB 32.021 32.021 30.199 1.822 RESID 106 (E): H 9.385 9.385 8.516 0.869 RESID 107 (L): N 117.569 117.569 118.448 -0.879 RESID 107 (L): HA 5.163 5.163 4.982 0.181 RESID 107 (L): C 174.044 174.044 176.348 -2.304 RESID 107 (L): CA 52.618 52.618 53.744 -1.126 RESID 107 (L): CB 46.059 46.059 43.826 2.233 RESID 107 (L): H 7.713 7.713 7.525 0.188 RESID 108 (E): N 115.925 115.925 119.013 -3.088 RESID 108 (E): HA 4.045 4.045 4.667 -0.622 RESID 108 (E): C 173.046 173.046 173.978 -0.932 RESID 108 (E): CA 53.654 53.654 55.331 -1.677 RESID 108 (E): CB 32.770 32.770 34.034 -1.264 RESID 108 (E): H 8.756 8.756 8.996 -0.240 RESID 109 (L): N 123.332 123.332 127.351 -4.019 RESID 109 (L): HA 4.394 4.394 4.537 -0.143 RESID 109 (L): C 175.840 175.840 174.990 0.850 RESID 109 (L): CA 52.430 52.430 53.463 -1.033 RESID 109 (L): CB 41.969 41.969 41.503 0.466 RESID 109 (L): H 7.578 7.578 8.099 -0.521 RESID 110 (A): N 128.901 128.901 131.250 -2.349 RESID 110 (A): HA 4.503 4.503 4.635 -0.132 RESID 110 (A): C 175.118 175.118 175.561 -0.443 RESID 110 (A): CA 50.489 50.489 50.278 0.211 RESID 110 (A): CB 21.980 21.980 22.130 -0.150 RESID 110 (A): H 8.682 8.682 8.913 -0.231 RESID 111 (L): N 121.899 121.899 123.793 -1.894 RESID 111 (L): HA 4.912 4.912 4.882 0.030 RESID 111 (L): C 176.659 176.659 177.072 -0.413 RESID 111 (L): CA 53.987 53.987 54.022 -0.035 RESID 111 (L): CB 44.021 44.021 40.158 3.863 RESID 111 (L): H 8.152 8.152 8.667 -0.515 RESID 112 (Q): N 124.125 124.125 125.857 -1.732 RESID 112 (Q): HA 4.516 4.516 4.424 0.092 RESID 112 (Q): C 175.433 175.433 175.753 -0.320 RESID 112 (Q): CA 55.219 55.219 54.993 0.226 RESID 112 (Q): CB 31.022 31.022 30.570 0.452 RESID 112 (Q): H 8.824 8.824 8.553 0.271 RESID 113 (D): N 128.737 128.737 127.819 0.918 RESID 113 (D): HA 4.300 4.300 4.276 0.024 RESID 113 (D): C 176.072 176.072 176.085 -0.013 RESID 113 (D): CA 55.627 55.627 54.494 1.133 RESID 113 (D): CB 39.773 39.773 40.470 -0.697 RESID 113 (D): H 9.515 9.515 8.985 0.530 RESID 114 (G): N 103.271 103.271 103.934 -0.663 RESID 114 (G): C 173.692 173.692 173.719 -0.027 RESID 114 (G): CA 45.514 45.514 45.019 0.495 RESID 114 (G): H 8.530 8.530 8.408 0.122 RESID 115 (Q): N 119.635 119.635 118.284 1.351 RESID 115 (Q): HA 4.649 4.649 4.639 0.010 RESID 115 (Q): C 175.094 175.094 174.312 0.782 RESID 115 (Q): CA 53.785 53.785 53.639 0.146 RESID 115 (Q): CB 31.045 31.045 30.821 0.224 RESID 115 (Q): H 7.842 7.842 7.818 0.024 RESID 116 (R): N 124.694 124.694 120.727 3.967 RESID 116 (R): HA 4.718 4.718 4.263 0.455 RESID 116 (R): C 175.702 175.702 175.938 -0.236 RESID 116 (R): CA 56.621 56.621 56.772 -0.151 RESID 116 (R): CB 30.348 30.348 30.836 -0.488 RESID 116 (R): H 8.727 8.727 8.701 0.026 RESID 117 (C): N 121.704 121.704 121.714 -0.010 RESID 117 (C): HA 4.950 4.950 4.652 0.298 RESID 117 (C): C 171.624 171.624 172.060 -0.436 RESID 117 (C): CA 56.249 56.249 57.202 -0.952 RESID 117 (C): CB 30.804 30.804 30.905 -0.101 RESID 117 (C): H 8.893 8.893 8.464 0.429 RESID 118 (V): N 120.210 120.210 125.128 -4.918 RESID 118 (V): HA 4.562 4.562 4.856 -0.294 RESID 118 (V): C 174.374 174.374 174.637 -0.263 RESID 118 (V): CA 61.711 61.711 61.404 0.307 RESID 118 (V): CB 33.294 33.294 33.474 -0.180 RESID 118 (V): H 8.236 8.236 8.551 -0.315 RESID 119 (R): N 127.170 127.170 124.759 2.411 RESID 119 (R): HA 5.185 5.185 5.091 0.094 RESID 119 (R): C 174.449 174.449 174.198 0.251 RESID 119 (R): CA 53.298 53.298 53.179 0.118 RESID 119 (R): CB 35.028 35.028 34.159 0.869 RESID 119 (R): H 9.065 9.065 9.176 -0.111 RESID 120 (A): N 125.495 125.495 121.333 4.162 RESID 120 (A): HA 4.552 4.552 4.927 -0.375 RESID 120 (A): C 178.901 178.901 176.591 2.310 RESID 120 (A): CA 52.523 52.523 50.842 1.681 RESID 120 (A): CB 18.751 18.751 20.824 -2.073 RESID 120 (A): H 8.799 8.799 8.986 -0.187 RESID 121 (R): N 125.858 125.858 126.747 -0.889 RESID 121 (R): HA 4.170 4.170 4.302 -0.132 RESID 121 (R): C 175.255 175.255 176.223 -0.968 RESID 121 (R): CA 57.952 57.952 57.178 0.774 RESID 121 (R): CB 31.133 31.133 31.024 0.109 RESID 121 (R): H 9.321 9.321 8.592 0.729 RESID 122 (L): N 118.332 118.332 119.885 -1.553 RESID 122 (L): HA 4.582 4.582 4.535 0.047 RESID 122 (L): C 174.106 174.106 176.413 -2.307 RESID 122 (L): CA 53.163 53.163 53.497 -0.334 RESID 122 (L): CB 43.568 43.568 42.791 0.777 RESID 122 (L): H 7.687 7.687 7.852 -0.165 RESID 123 (S): N 112.317 112.317 116.712 -4.395 RESID 123 (S): HA 4.765 4.765 4.545 0.220 RESID 123 (S): C 174.796 174.796 174.458 0.338 RESID 123 (S): CA 58.708 58.708 58.784 -0.076 RESID 123 (S): CB 63.021 63.021 63.197 -0.176 RESID 123 (S): H 8.177 8.177 8.651 -0.474 RESID 124 (L): N 125.721 125.721 128.755 -3.034 RESID 124 (L): HA 4.740 4.740 4.384 0.356 RESID 124 (L): C 176.310 176.310 176.429 -0.119 RESID 124 (L): CA 53.137 53.137 54.641 -1.504 RESID 124 (L): CB 43.051 43.051 41.093 1.958 RESID 124 (L): H 9.345 9.345 8.250 1.095 RESID 125 (T): N 113.632 113.632 115.342 -1.710 RESID 125 (T): HA 4.234 4.234 4.322 -0.088 RESID 125 (T): C 173.231 173.231 174.464 -1.233 RESID 125 (T): CA 60.434 60.434 60.633 -0.199 RESID 125 (T): CB 70.534 70.534 69.799 0.735 RESID 125 (T): H 7.415 7.415 7.937 -0.522 RESID 126 (E): N 121.126 121.126 123.670 -2.544 RESID 126 (E): HA 3.449 3.449 3.863 -0.414 RESID 126 (E): C 177.541 177.541 177.469 0.072 RESID 126 (E): CA 58.258 58.258 57.921 0.337 RESID 126 (E): CB 29.257 29.257 29.162 0.095 RESID 126 (E): H 8.252 8.252 8.616 -0.364 RESID 127 (G): N 114.185 114.185 113.046 1.139 RESID 127 (G): C 174.618 174.618 174.108 0.510 RESID 127 (G): CA 44.839 44.839 44.798 0.041 RESID 127 (G): H 8.747 8.747 8.530 0.217 RESID 128 (L): N 125.575 125.575 122.510 3.065 RESID 128 (L): HA 4.002 4.002 4.421 -0.419 RESID 128 (L): C 175.097 175.097 175.015 0.082 RESID 128 (L): CA 56.743 56.743 55.627 1.116 RESID 128 (L): CB 41.777 41.777 42.734 -0.957 RESID 128 (L): H 7.386 7.386 7.730 -0.344 RESID 129 (S): N 117.876 117.876 118.697 -0.821 RESID 129 (S): HA 5.632 5.632 4.846 0.786 RESID 129 (S): C 172.463 172.463 172.748 -0.285 RESID 129 (S): CA 56.679 56.679 57.397 -0.718 RESID 129 (S): CB 67.201 67.201 66.183 1.018 RESID 129 (S): H 7.844 7.844 7.889 -0.045 RESID 130 (W): N 121.053 121.053 121.033 0.020 RESID 130 (W): HA 5.277 5.277 5.029 0.248 RESID 130 (W): C 173.949 173.949 176.997 -3.048 RESID 130 (W): CA 58.001 58.001 56.304 1.697 RESID 130 (W): CB 32.937 32.937 32.132 0.805 RESID 130 (W): H 9.715 9.715 9.270 0.445 RESID 131 (G): N 109.234 109.234 108.711 0.523 RESID 131 (G): C 169.780 169.780 172.422 -2.642 RESID 131 (G): CA 43.517 43.517 43.578 -0.061 RESID 131 (G): H 8.040 8.040 8.437 -0.397 RESID 132 (P): HA 2.708 2.708 3.565 -0.857 RESID 132 (P): C 175.245 175.245 175.292 -0.047 RESID 132 (P): CA 60.742 60.742 61.524 -0.782 RESID 132 (P): CB 35.037 35.037 31.206 3.831 RESID 133 (F): N 118.611 118.611 122.219 -3.608 RESID 133 (F): HA 4.556 4.556 4.484 0.072 RESID 133 (F): C 174.561 174.561 174.560 0.001 RESID 133 (F): CA 55.647 55.647 55.862 -0.215 RESID 133 (F): CB 41.031 41.031 42.000 -0.969 RESID 133 (F): H 8.854 8.854 8.491 0.363 RESID 134 (Y): N 122.925 122.925 121.869 1.056 RESID 134 (Y): HA 4.753 4.753 4.613 0.140 RESID 134 (Y): C 175.261 175.261 175.684 -0.423 RESID 134 (Y): CA 58.290 58.290 58.904 -0.614 RESID 134 (Y): CB 38.154 38.154 38.788 -0.634 RESID 134 (Y): H 8.735 8.735 8.813 -0.078 RESID 135 (G): N 111.845 111.845 111.339 0.506 RESID 135 (G): C 171.876 171.876 172.533 -0.657 RESID 135 (G): CA 44.964 44.964 45.155 -0.191 RESID 135 (G): H 7.892 7.892 8.117 -0.225 RESID 136 (S): N 111.553 111.553 115.646 -4.093 RESID 136 (S): HA 4.603 4.603 4.866 -0.263 RESID 136 (S): C 171.887 171.887 173.508 -1.621 RESID 136 (S): CA 57.276 57.276 57.898 -0.622 RESID 136 (S): CB 65.882 65.882 66.424 -0.542 RESID 136 (S): H 8.719 8.719 8.877 -0.158 RESID 137 (I): N 122.010 122.010 125.324 -3.314 RESID 137 (I): HA 4.559 4.559 4.345 0.214 RESID 137 (I): C 175.751 175.751 175.564 0.187 RESID 137 (I): CA 60.788 60.788 61.228 -0.441 RESID 137 (I): CB 39.372 39.372 37.581 1.791 RESID 137 (I): H 8.609 8.609 8.926 -0.317 RESID 138 (Q): N 127.192 127.192 129.460 -2.268 RESID 138 (Q): HA 4.686 4.686 4.579 0.107 RESID 138 (Q): C 175.218 175.218 174.956 0.262 RESID 138 (Q): CA 54.394 54.394 54.276 0.118 RESID 138 (Q): CB 31.463 31.463 29.641 1.822 RESID 138 (Q): H 8.897 8.897 9.153 -0.256 RESID 139 (T): N 118.272 118.272 122.375 -4.103 RESID 139 (T): HA 4.822 4.822 4.419 0.403 RESID 139 (T): C 174.453 174.453 174.141 0.312 RESID 139 (T): CA 61.273 61.273 63.113 -1.840 RESID 139 (T): CB 69.879 69.879 69.511 0.368 RESID 139 (T): H 8.614 8.614 8.120 0.494 RESID 140 (R): N 125.609 125.609 122.298 3.311 RESID 140 (R): HA 4.368 4.368 3.964 0.404 RESID 140 (R): C 175.791 175.791 175.190 0.601 RESID 140 (R): CA 56.130 56.130 57.252 -1.122 RESID 140 (R): CB 31.394 31.394 28.337 3.057 RESID 140 (R): H 8.427 8.427 8.706 -0.279 RESID 141 (A): N 126.259 126.259 120.849 5.410 RESID 141 (A): HA 4.321 4.321 4.421 -0.100 RESID 141 (A): C 177.438 177.438 176.544 0.894 RESID 141 (A): CA 52.549 52.549 52.647 -0.098 RESID 141 (A): CB 19.065 19.065 19.777 -0.713 RESID 141 (A): H 8.514 8.514 8.299 0.215 RESID 142 (L): N 121.708 121.708 119.031 2.677 RESID 142 (L): HA 4.366 4.366 4.550 -0.184 RESID 142 (L): C 177.090 177.090 174.724 2.366 RESID 142 (L): CA 54.990 54.990 54.111 0.879 RESID 142 (L): CB 42.582 42.582 45.308 -2.726 RESID 142 (L): H 8.197 8.197 7.360 0.837 RESID 143 (S): N 118.236 118.236 119.448 -1.212 RESID 143 (S): HA 4.845 4.845 4.616 0.229 RESID 143 (S): C 173.493 173.493 174.133 -0.640 RESID 143 (S): CA 55.931 55.931 57.858 -1.927 RESID 143 (S): CB 64.046 64.046 63.003 1.043 RESID 143 (S): H 8.418 8.418 8.487 -0.069 RESID 144 (P): HA 4.425 4.425 4.236 0.189 RESID 144 (P): C 177.228 177.228 177.287 -0.059 RESID 144 (P): CA 64.026 64.026 64.646 -0.620 RESID 144 (P): CB 32.005 32.005 31.930 0.075 RESID 145 (E): N 118.249 118.249 116.555 1.694 RESID 145 (E): HA 4.264 4.264 4.253 0.011 RESID 145 (E): C 176.258 176.258 176.424 -0.166 RESID 145 (E): CA 57.105 57.105 56.310 0.794 RESID 145 (E): CB 29.558 29.558 30.248 -0.690 RESID 145 (E): H 8.479 8.479 8.511 -0.032 RESID 146 (R): N 119.556 119.556 119.676 -0.120 RESID 146 (R): HA 4.357 4.357 4.520 -0.163 RESID 146 (R): C 175.537 175.537 174.388 1.149 RESID 146 (R): CA 55.963 55.963 55.664 0.299 RESID 146 (R): CB 29.289 29.289 32.139 -2.850 RESID 146 (R): H 7.814 7.814 7.705 0.109 RESID 149 (P): HA 4.467 4.467 4.539 -0.072 RESID 149 (P): C 177.074 177.074 176.239 0.835 RESID 149 (P): CA 63.412 63.412 62.904 0.507 RESID 149 (P): CB 32.238 32.238 32.425 -0.187 RESID 150 (G): N 108.783 108.783 106.794 1.989 RESID 150 (G): C 171.221 171.221 171.289 -0.068 RESID 150 (G): CA 44.560 44.560 44.704 -0.144 RESID 150 (G): H 8.139 8.139 7.640 0.499 RESID 151 (P): HA 4.481 4.481 4.944 -0.463 RESID 151 (P): C 176.909 176.909 177.495 -0.586 RESID 151 (P): CA 62.663 62.663 61.802 0.861 RESID 151 (P): CB 32.428 32.428 32.807 -0.379 RESID 152 (A): N 124.176 124.176 121.390 2.786 RESID 152 (A): HA 4.250 4.250 4.167 0.083 RESID 152 (A): C 177.242 177.242 177.221 0.021 RESID 152 (A): CA 53.534 53.534 54.038 -0.504 RESID 152 (A): CB 19.332 19.332 19.029 0.303 RESID 152 (A): H 8.638 8.638 8.686 -0.048 RESID 153 (V): N 116.171 116.171 118.282 -2.111 RESID 153 (V): HA 4.906 4.906 5.023 -0.117 RESID 153 (V): C 175.243 175.243 175.017 0.226 RESID 153 (V): CA 60.323 60.323 61.188 -0.865 RESID 153 (V): CB 34.073 34.073 33.215 0.858 RESID 153 (V): H 7.655 7.655 7.589 0.066 RESID 154 (T): N 117.976 117.976 125.698 -7.722 RESID 154 (T): HA 4.547 4.547 4.669 -0.122 RESID 154 (T): C 172.201 172.201 173.261 -1.060 RESID 154 (T): CA 60.572 60.572 60.498 0.074 RESID 154 (T): CB 71.880 71.880 71.481 0.399 RESID 154 (T): H 8.834 8.834 8.987 -0.153 RESID 155 (L): N 125.573 125.573 125.682 -0.109 RESID 155 (L): HA 4.435 4.435 4.812 -0.377 RESID 155 (L): C 174.919 174.919 176.650 -1.731 RESID 155 (L): CA 54.200 54.200 54.234 -0.034 RESID 155 (L): CB 43.344 43.344 40.946 2.398 RESID 155 (L): H 8.725 8.725 8.765 -0.040 RESID 156 (M): N 129.631 129.631 126.384 3.247 RESID 156 (M): HA 4.831 4.831 4.716 0.115 RESID 156 (M): C 174.332 174.332 174.719 -0.387 RESID 156 (M): CA 54.277 54.277 53.828 0.450 RESID 156 (M): CB 30.842 30.842 30.211 0.631 RESID 156 (M): H 9.046 9.046 9.150 -0.104 RESID 157 (V): N 114.943 114.943 119.115 -4.172 RESID 157 (V): HA 4.781 4.781 4.583 0.198 RESID 157 (V): C 175.150 175.150 175.112 0.038 RESID 157 (V): CA 58.419 58.419 58.766 -0.347 RESID 157 (V): CB 36.266 36.266 34.334 1.932 RESID 157 (V): H 7.392 7.392 7.772 -0.380 RESID 158 (D): N 121.797 121.797 118.283 3.514 RESID 158 (D): HA 4.490 4.490 4.577 -0.087 RESID 158 (D): C 177.393 177.393 177.430 -0.037 RESID 158 (D): CA 55.171 55.171 53.352 1.819 RESID 158 (D): CB 42.484 42.484 41.980 0.504 RESID 158 (D): H 8.917 8.917 8.438 0.479 RESID 159 (E): N 122.457 122.457 119.321 3.136 RESID 159 (E): HA 3.867 3.867 4.105 -0.238 RESID 159 (E): C 177.007 177.007 177.117 -0.110 RESID 159 (E): CA 59.472 59.472 58.684 0.788 RESID 159 (E): CB 29.512 29.512 29.558 -0.046 RESID 159 (E): H 8.778 8.778 8.840 -0.062 RESID 160 (S): N 111.958 111.958 111.122 0.836 RESID 160 (S): HA 4.369 4.369 4.511 -0.142 RESID 160 (S): C 174.257 174.257 174.327 -0.070 RESID 160 (S): CA 58.486 58.486 57.285 1.200 RESID 160 (S): CB 63.796 63.796 62.932 0.864 RESID 160 (S): H 8.346 8.346 8.499 -0.153 RESID 161 (C): N 124.230 124.230 123.613 0.617 RESID 161 (C): HA 4.325 4.325 4.437 -0.112 RESID 161 (C): C 177.266 177.266 175.989 1.277 RESID 161 (C): CA 59.255 59.255 59.122 0.133 RESID 161 (C): CB 27.776 27.776 29.370 -1.594 RESID 161 (C): H 7.860 7.860 7.572 0.288 RESID 162 (W): N 132.216 132.216 128.848 3.368 RESID 162 (W): HA 4.261 4.261 4.539 -0.278 RESID 162 (W): C 176.655 176.655 176.248 0.407 RESID 162 (W): CA 59.570 59.570 58.345 1.225 RESID 162 (W): CB 27.763 27.763 27.704 0.059 RESID 162 (W): H 8.297 8.297 9.005 -0.708 RESID 163 (L): N 118.647 118.647 120.153 -1.506 RESID 163 (L): HA 3.156 3.156 3.258 -0.102 RESID 163 (L): C 179.052 179.052 178.477 0.575 RESID 163 (L): CA 56.800 56.800 56.722 0.078 RESID 163 (L): CB 41.697 41.697 40.491 1.206 RESID 163 (L): H 6.557 6.557 6.663 -0.106 RESID 164 (R): N 114.192 114.192 114.901 -0.709 RESID 164 (R): HA 3.842 3.842 4.245 -0.403 RESID 164 (R): C 176.507 176.507 176.835 -0.328 RESID 164 (R): CA 58.043 58.043 56.989 1.054 RESID 164 (R): CB 30.289 30.289 30.023 0.266 RESID 164 (R): H 7.380 7.380 7.376 0.004 RESID 165 (M): N 115.197 115.197 118.596 -3.399 RESID 165 (M): HA 4.394 4.394 4.434 -0.040 RESID 165 (M): C 176.330 176.330 175.686 0.644 RESID 165 (M): CA 55.206 55.206 55.977 -0.771 RESID 165 (M): CB 33.038 33.038 33.822 -0.784 RESID 165 (M): H 7.893 7.893 7.456 0.437 RESID 166 (L): N 118.629 118.629 119.815 -1.186 RESID 166 (L): HA 4.432 4.432 4.613 -0.181 RESID 166 (L): C 174.419 174.419 174.554 -0.135 RESID 166 (L): CA 52.573 52.573 51.729 0.844 RESID 166 (L): CB 42.127 42.127 41.971 0.156 RESID 166 (L): H 6.970 6.970 7.032 -0.062 RESID 167 (P): HA 4.540 4.540 4.495 0.045 RESID 167 (P): C 175.900 175.900 176.155 -0.255 RESID 167 (P): CA 63.100 63.100 62.777 0.323 RESID 167 (P): CB 31.647 31.647 32.128 -0.481 RESID 168 (Q): N 122.538 122.538 123.648 -1.110 RESID 168 (Q): HA 5.512 5.512 4.868 0.644 RESID 168 (Q): C 177.666 177.666 175.726 1.940 RESID 168 (Q): CA 54.104 54.104 55.911 -1.807 RESID 168 (Q): CB 29.767 29.767 30.113 -0.346 RESID 168 (Q): H 8.520 8.520 8.562 -0.042 RESID 169 (V): N 116.078 116.078 119.443 -3.365 RESID 169 (V): HA 4.859 4.859 4.548 0.311 RESID 169 (V): C 176.343 176.343 174.683 1.660 RESID 169 (V): CA 58.940 58.940 60.797 -1.857 RESID 169 (V): CB 34.611 34.611 34.883 -0.272 RESID 169 (V): H 9.070 9.070 8.880 0.190 RESID 170 (L): N 118.127 118.127 122.110 -3.983 RESID 170 (L): HA 4.592 4.592 4.613 -0.021 RESID 170 (L): C 178.106 178.106 177.193 0.913 RESID 170 (L): CA 55.888 55.888 55.438 0.450 RESID 170 (L): CB 43.934 43.934 41.422 2.512 RESID 170 (L): H 8.616 8.616 8.497 0.119 RESID 171 (T): N 106.822 106.822 111.217 -4.395 RESID 171 (T): HA 4.795 4.795 4.533 0.262 RESID 171 (T): C 174.293 174.293 174.995 -0.702 RESID 171 (T): CA 58.935 58.935 60.618 -1.683 RESID 171 (T): CB 71.215 71.215 70.183 1.032 RESID 171 (T): H 7.224 7.224 7.496 -0.272 RESID 172 (E): N 121.961 121.961 124.040 -2.079 RESID 172 (E): HA 3.836 3.836 4.214 -0.378 RESID 172 (E): C 178.898 178.898 178.174 0.724 RESID 172 (E): CA 59.547 59.547 58.084 1.464 RESID 172 (E): CB 29.759 29.759 28.853 0.906 RESID 172 (E): H 9.059 9.059 9.112 -0.053 RESID 173 (E): N 117.271 117.271 119.971 -2.700 RESID 173 (E): HA 3.977 3.977 4.102 -0.125 RESID 173 (E): C 177.243 177.243 177.107 0.136 RESID 173 (E): CA 59.538 59.538 58.524 1.014 RESID 173 (E): CB 29.077 29.077 29.312 -0.235 RESID 173 (E): H 8.683 8.683 8.795 -0.112 RESID 174 (A): N 118.548 118.548 120.401 -1.853 RESID 174 (A): HA 4.151 4.151 4.299 -0.148 RESID 174 (A): C 177.191 177.191 176.998 0.193 RESID 174 (A): CA 52.406 52.406 51.927 0.479 RESID 174 (A): CB 19.554 19.554 19.558 -0.004 RESID 174 (A): H 7.246 7.246 7.440 -0.194 RESID 175 (A): N 121.587 121.587 121.300 0.287 RESID 175 (A): HA 4.277 4.277 4.633 -0.356 RESID 175 (A): C 176.928 176.928 176.680 0.248 RESID 175 (A): CA 51.969 51.969 51.616 0.353 RESID 175 (A): CB 21.709 21.709 19.074 2.635 RESID 175 (A): H 7.251 7.251 7.294 -0.043 RESID 176 (N): N 115.090 115.090 120.678 -5.588 RESID 176 (N): HA 4.831 4.831 4.695 0.136 RESID 176 (N): C 176.966 176.966 175.540 1.426 RESID 176 (N): CA 51.821 51.821 54.567 -2.746 RESID 176 (N): CB 38.915 38.915 39.731 -0.816 RESID 176 (N): H 8.906 8.906 8.486 0.420 RESID 177 (S): N 108.922 108.922 114.872 -5.950 RESID 177 (S): HA 5.768 5.768 5.594 0.174 RESID 177 (S): C 174.000 174.000 172.893 1.107 RESID 177 (S): CA 57.727 57.727 57.840 -0.113 RESID 177 (S): CB 66.424 66.424 66.800 -0.376 RESID 177 (S): H 8.233 8.233 7.607 0.626 RESID 178 (E): N 119.202 119.202 121.274 -2.072 RESID 178 (E): HA 5.781 5.781 5.035 0.746 RESID 178 (E): C 174.864 174.864 175.031 -0.167 RESID 178 (E): CA 54.313 54.313 54.769 -0.456 RESID 178 (E): CB 33.502 33.502 33.511 -0.009 RESID 178 (E): H 9.621 9.621 9.107 0.514 RESID 179 (I): N 122.055 122.055 121.831 0.224 RESID 179 (I): HA 5.569 5.569 5.215 0.354 RESID 179 (I): C 173.122 173.122 175.207 -2.085 RESID 179 (I): CA 59.640 59.640 59.014 0.626 RESID 179 (I): CB 40.847 40.847 37.614 3.233 RESID 179 (I): H 8.330 8.330 8.988 -0.658 RESID 180 (Y): N 122.320 122.320 123.355 -1.035 RESID 180 (Y): HA 5.146 5.146 5.128 0.018 RESID 180 (Y): C 171.960 171.960 173.626 -1.666 RESID 180 (Y): CA 54.643 54.643 55.242 -0.599 RESID 180 (Y): CB 41.379 41.379 41.647 -0.268 RESID 180 (Y): H 8.485 8.485 9.171 -0.686 RESID 181 (R): N 121.212 121.212 120.798 0.414 RESID 181 (R): HA 5.237 5.237 5.369 -0.132 RESID 181 (R): C 176.254 176.254 175.722 0.532 RESID 181 (R): CA 54.638 54.638 54.403 0.235 RESID 181 (R): CB 32.537 32.537 30.870 1.667 RESID 181 (R): H 8.982 8.982 8.761 0.221 RESID 182 (K): N 127.593 127.593 126.295 1.298 RESID 182 (K): HA 4.527 4.527 4.451 0.076 RESID 182 (K): C 175.574 175.574 175.418 0.156 RESID 182 (K): CA 56.775 56.775 55.411 1.364 RESID 182 (K): CB 35.250 35.250 33.047 2.203 RESID 182 (K): H 9.295 9.295 8.930 0.365 RESID 183 (D): N 127.652 127.652 127.421 0.231 RESID 183 (D): HA 4.284 4.284 4.368 -0.084 RESID 183 (D): C 175.070 175.070 176.128 -1.058 RESID 183 (D): CA 56.480 56.480 55.339 1.141 RESID 183 (D): CB 39.068 39.068 40.701 -1.633 RESID 183 (D): H 9.479 9.479 9.177 0.302 RESID 184 (D): N 115.373 115.373 117.900 -2.527 RESID 184 (D): HA 4.449 4.449 4.347 0.102 RESID 184 (D): C 174.163 174.163 174.243 -0.080 RESID 184 (D): CA 55.076 55.076 55.484 -0.408 RESID 184 (D): CB 40.167 40.167 40.651 -0.484 RESID 184 (D): H 8.835 8.835 8.736 0.099 RESID 185 (A): N 121.204 121.204 120.198 1.006 RESID 185 (A): HA 4.736 4.736 4.446 0.290 RESID 185 (A): C 174.769 174.769 176.189 -1.420 RESID 185 (A): CA 50.953 50.953 51.297 -0.344 RESID 185 (A): CB 23.287 23.287 21.282 2.006 RESID 185 (A): H 7.907 7.907 7.435 0.472 RESID 186 (L): N 116.380 116.380 120.749 -4.369 RESID 186 (L): HA 5.202 5.202 4.945 0.257 RESID 186 (L): C 175.730 175.730 176.144 -0.414 RESID 186 (L): CA 53.001 53.001 53.946 -0.945 RESID 186 (L): CB 44.217 44.217 42.905 1.312 RESID 186 (L): H 8.700 8.700 8.270 0.430 RESID 187 (W): N 119.386 119.386 123.371 -3.985 RESID 187 (W): HA 4.899 4.899 5.037 -0.138 RESID 187 (W): C 173.711 173.711 175.141 -1.430 RESID 187 (W): CA 55.619 55.619 56.231 -0.612 RESID 187 (W): CB 32.305 32.305 32.354 -0.049 RESID 187 (W): H 8.502 8.502 9.269 -0.767 RESID 188 (C): N 120.281 120.281 124.136 -3.855 RESID 188 (C): HA 5.980 5.980 5.958 0.022 RESID 188 (C): C 173.044 173.044 173.971 -0.927 RESID 188 (C): CA 55.965 55.965 57.235 -1.270 RESID 188 (C): CB 30.255 30.255 30.254 0.001 RESID 188 (C): H 9.296 9.296 9.585 -0.289 RESID 189 (R): N 127.412 127.412 127.614 -0.202 RESID 189 (R): HA 5.763 5.763 4.966 0.797 RESID 189 (R): C 174.909 174.909 174.291 0.618 RESID 189 (R): CA 53.595 53.595 54.348 -0.753 RESID 189 (R): CB 35.422 35.422 33.710 1.712 RESID 189 (R): H 9.656 9.656 9.145 0.511 RESID 190 (V): N 126.214 126.214 123.686 2.528 RESID 190 (V): HA 4.385 4.385 4.726 -0.341 RESID 190 (V): C 178.228 178.228 176.128 2.100 RESID 190 (V): CA 63.620 63.620 62.333 1.287 RESID 190 (V): CB 32.536 32.536 31.934 0.602 RESID 190 (V): H 9.007 9.007 8.972 0.035 RESID 191 (T): N 120.028 120.028 121.951 -1.923 RESID 191 (T): HA 4.405 4.405 4.524 -0.119 RESID 191 (T): C 174.280 174.280 175.170 -0.890 RESID 191 (T): CA 62.039 62.039 62.626 -0.587 RESID 191 (T): CB 68.849 68.849 69.893 -1.044 RESID 191 (T): H 8.978 8.978 9.125 -0.147 RESID 192 (K): N 121.245 121.245 122.097 -0.852 RESID 192 (K): HA 4.611 4.611 4.573 0.038 RESID 192 (K): C 172.664 172.664 174.792 -2.128 RESID 192 (K): CA 54.687 54.687 54.892 -0.205 RESID 192 (K): CB 36.283 36.283 35.294 0.989 RESID 192 (K): H 7.601 7.601 7.782 -0.181 RESID 193 (V): N 116.146 116.146 122.758 -6.612 RESID 193 (V): HA 4.072 4.072 4.482 -0.410 RESID 193 (V): C 177.044 177.044 175.855 1.189 RESID 193 (V): CA 63.908 63.908 61.725 2.183 RESID 193 (V): CB 31.718 31.718 32.883 -1.165 RESID 193 (V): H 8.041 8.041 8.301 -0.260 RESID 194 (V): N 129.003 129.003 129.352 -0.349 RESID 194 (V): HA 4.651 4.651 4.743 -0.092 RESID 194 (V): C 173.263 173.263 174.035 -0.772 RESID 194 (V): CA 58.747 58.747 57.999 0.748 RESID 194 (V): CB 34.609 34.609 35.176 -0.567 RESID 194 (V): H 8.061 8.061 8.345 -0.284 RESID 195 (P): HA 4.498 4.498 4.596 -0.098 RESID 195 (P): C 175.914 175.914 176.813 -0.899 RESID 195 (P): CA 61.990 61.990 62.304 -0.314 RESID 195 (P): CB 32.148 32.148 32.676 -0.528 RESID 196 (S): N 114.004 114.004 116.143 -2.139 RESID 196 (S): HA 3.441 3.441 4.101 -0.660 RESID 196 (S): C 176.302 176.302 175.334 0.968 RESID 196 (S): CA 60.396 60.396 60.654 -0.258 RESID 196 (S): CB 62.734 62.734 62.620 0.114 RESID 196 (S): H 8.192 8.192 8.252 -0.060 RESID 197 (G): N 116.467 116.467 114.230 2.237 RESID 197 (G): C 174.257 174.257 174.699 -0.442 RESID 197 (G): CA 45.198 45.198 44.942 0.256 RESID 197 (G): H 8.741 8.741 9.249 -0.508 RESID 198 (G): N 109.849 109.849 108.466 1.383 RESID 198 (G): C 172.252 172.252 172.946 -0.694 RESID 198 (G): CA 44.867 44.867 44.227 0.640 RESID 198 (G): H 8.863 8.863 8.054 0.809 RESID 199 (L): N 121.635 121.635 122.553 -0.918 RESID 199 (L): HA 4.696 4.696 4.656 0.040 RESID 199 (L): C 177.634 177.634 177.304 0.330 RESID 199 (L): CA 55.030 55.030 54.071 0.959 RESID 199 (L): CB 42.253 42.253 42.574 -0.321 RESID 199 (L): H 8.058 8.058 8.370 -0.312 RESID 200 (L): N 121.810 121.810 120.263 1.547 RESID 200 (L): HA 4.930 4.930 4.864 0.066 RESID 200 (L): C 175.286 175.286 174.781 0.505 RESID 200 (L): CA 54.772 54.772 53.758 1.014 RESID 200 (L): CB 44.270 44.270 44.642 -0.372 RESID 200 (L): H 7.405 7.405 7.510 -0.105 RESID 201 (Y): N 119.080 119.080 116.746 2.334 RESID 201 (Y): HA 4.757 4.757 4.899 -0.142 RESID 201 (Y): C 175.450 175.450 174.739 0.711 RESID 201 (Y): CA 57.667 57.667 56.640 1.027 RESID 201 (Y): CB 42.420 42.420 41.461 0.959 RESID 201 (Y): H 9.097 9.097 8.070 1.027 RESID 202 (V): N 126.404 126.404 121.592 4.812 RESID 202 (V): HA 5.288 5.288 4.413 0.875 RESID 202 (V): C 172.002 172.002 174.296 -2.294 RESID 202 (V): CA 58.901 58.901 60.211 -1.310 RESID 202 (V): CB 36.842 36.842 33.573 3.269 RESID 202 (V): H 9.190 9.190 9.061 0.129 RESID 203 (R): N 126.705 126.705 129.957 -3.252 RESID 203 (R): HA 5.182 5.182 5.147 0.035 RESID 203 (R): C 175.399 175.399 175.061 0.338 RESID 203 (R): CA 53.671 53.671 54.584 -0.913 RESID 203 (R): CB 34.863 34.863 32.211 2.652 RESID 203 (R): H 8.172 8.172 8.075 0.097 RESID 204 (L): N 124.736 124.736 129.085 -4.349 RESID 204 (L): HA 4.597 4.597 4.487 0.110 RESID 204 (L): C 175.703 175.703 176.322 -0.619 RESID 204 (L): CA 54.272 54.272 54.959 -0.687 RESID 204 (L): CB 40.785 40.785 41.579 -0.794 RESID 204 (L): H 8.779 8.779 8.089 0.690 RESID 205 (V): N 126.242 126.242 127.299 -1.057 RESID 205 (V): HA 4.100 4.100 4.173 -0.073 RESID 205 (V): C 175.724 175.724 175.235 0.489 RESID 205 (V): CA 63.105 63.105 62.566 0.539 RESID 205 (V): CB 32.380 32.380 33.073 -0.693 RESID 205 (V): H 8.847 8.847 8.544 0.303 RESID 206 (T): N 117.425 117.425 118.959 -1.534 RESID 206 (T): HA 4.357 4.357 4.492 -0.135 RESID 206 (T): C 174.554 174.554 172.913 1.641 RESID 206 (T): CA 61.378 61.378 60.692 0.686 RESID 206 (T): CB 69.877 69.877 70.477 -0.600 RESID 206 (T): H 8.152 8.152 7.988 0.164 RESID 207 (E): N 123.543 123.543 121.927 1.616 RESID 207 (E): HA 4.426 4.426 4.549 -0.123 RESID 207 (E): CA 54.564 54.564 55.413 -0.849 RESID 207 (E): CB 29.469 29.469 29.343 0.126 RESID 207 (E): H 8.205 8.205 8.560 -0.355 RESID 210 (G): C 173.289 173.289 173.005 0.284 RESID 210 (G): CA 45.022 45.022 44.867 0.155 RESID 211 (A): N 125.193 125.193 127.071 -1.878 RESID 211 (A): HA 4.591 4.591 4.708 -0.117 RESID 211 (A): CA 50.442 50.442 50.112 0.330 RESID 211 (A): CB 18.119 18.119 20.157 -2.038 RESID 211 (A): H 8.108 8.108 7.727 0.381 RESID 219 (P): HA 4.438 4.438 4.439 -0.001 RESID 219 (P): C 176.795 176.795 176.389 0.406 RESID 219 (P): CA 62.941 62.941 63.049 -0.108 RESID 219 (P): CB 31.968 31.968 31.937 0.031 RESID 220 (V): N 120.453 120.453 119.949 0.504 RESID 220 (V): HA 4.106 4.106 4.381 -0.275 RESID 220 (V): C 175.889 175.889 176.156 -0.267 RESID 220 (V): CA 62.035 62.035 60.505 1.530 RESID 220 (V): CB 32.842 32.842 33.015 -0.173 RESID 220 (V): H 8.188 8.188 8.151 0.037 RESID 221 (E): N 126.286 126.286 122.385 3.901 RESID 221 (E): HA 4.624 4.624 4.527 0.097 RESID 221 (E): C 174.647 174.647 175.202 -0.555 RESID 221 (E): CA 54.194 54.194 56.839 -2.645 RESID 221 (E): CB 29.494 29.494 28.628 0.866 RESID 221 (E): H 8.473 8.473 8.629 -0.156 RESID 222 (P): HA 4.399 4.399 4.359 0.040 RESID 222 (P): C 177.800 177.800 176.594 1.206 RESID 222 (P): CA 63.817 63.817 63.224 0.593 RESID 222 (P): CB 31.940 31.940 32.449 -0.509 RESID 223 (G): N 109.659 109.659 111.205 -1.546 RESID 223 (G): C 174.876 174.876 175.538 -0.662 RESID 223 (G): CA 45.329 45.329 45.164 0.165 RESID 223 (G): H 8.537 8.537 8.421 0.116 RESID 224 (G): N 108.910 108.910 109.773 -0.863 RESID 224 (G): C 173.972 173.972 173.623 0.349 RESID 224 (G): CA 45.186 45.186 44.701 0.485 RESID 224 (G): H 8.257 8.257 8.236 0.021 RESID 225 (L): N 121.779 121.779 123.921 -2.142 RESID 225 (L): HA 4.362 4.362 4.624 -0.262 RESID 225 (L): C 176.883 176.883 175.842 1.041 RESID 225 (L): CA 54.765 54.765 54.580 0.186 RESID 225 (L): CB 42.492 42.492 41.559 0.933 RESID 225 (L): H 8.109 8.109 7.938 0.171 N HA C CA CB H RESID 104 (P): ----- -0.234 0.302 1.254 0.496 ----- RESID 105 (E): -0.208 -0.041 1.038 0.951 0.807 -0.118 RESID 106 (E): -1.542 -0.372 -0.794 2.579 1.822 0.869 RESID 107 (L): -0.879 0.181 -2.304 -1.126 2.233 0.188 RESID 108 (E): -3.088 -0.622 -0.932 -1.677 -1.264 -0.240 RESID 109 (L): -4.019 -0.143 0.850 -1.033 0.466 -0.521 RESID 110 (A): -2.349 -0.132 -0.443 0.211 -0.150 -0.231 RESID 111 (L): -1.894 0.030 -0.413 -0.035 3.863 -0.515 RESID 112 (Q): -1.732 0.092 -0.320 0.226 0.452 0.271 RESID 113 (D): 0.918 0.024 -0.013 1.133 -0.697 0.530 RESID 114 (G): -0.663 ----- -0.027 0.495 ----- 0.122 RESID 115 (Q): 1.351 0.010 0.782 0.146 0.224 0.024 RESID 116 (R): 3.967 0.455 -0.236 -0.151 -0.488 0.026 RESID 117 (C): -0.010 0.298 -0.436 -0.952 -0.101 0.429 RESID 118 (V): -4.918 -0.294 -0.263 0.307 -0.180 -0.315 RESID 119 (R): 2.411 0.094 0.251 0.118 0.869 -0.111 RESID 120 (A): 4.162 -0.375 2.310 1.681 -2.073 -0.187 RESID 121 (R): -0.889 -0.132 -0.968 0.774 0.109 0.729 RESID 122 (L): -1.553 0.047 -2.307 -0.334 0.777 -0.165 RESID 123 (S): -4.395 0.220 0.338 -0.076 -0.176 -0.474 RESID 124 (L): -3.034 0.356 -0.119 -1.504 1.958 1.095 RESID 125 (T): -1.710 -0.088 -1.233 -0.199 0.735 -0.522 RESID 126 (E): -2.544 -0.414 0.072 0.337 0.095 -0.364 RESID 127 (G): 1.139 ----- 0.510 0.041 ----- 0.217 RESID 128 (L): 3.065 -0.419 0.082 1.116 -0.957 -0.344 RESID 129 (S): -0.821 0.786 -0.285 -0.718 1.018 -0.045 RESID 130 (W): 0.020 0.248 -3.048 1.697 0.805 0.445 RESID 131 (G): 0.523 ----- -2.642 -0.061 ----- -0.397 RESID 132 (P): ----- -0.857 -0.047 -0.782 3.831 ----- RESID 133 (F): -3.608 0.072 0.001 -0.215 -0.969 0.363 RESID 134 (Y): 1.056 0.140 -0.423 -0.614 -0.634 -0.078 RESID 135 (G): 0.506 ----- -0.657 -0.191 ----- -0.225 RESID 136 (S): -4.093 -0.263 -1.621 -0.622 -0.542 -0.158 RESID 137 (I): -3.314 0.214 0.187 -0.441 1.791 -0.317 RESID 138 (Q): -2.268 0.107 0.262 0.118 1.822 -0.256 RESID 139 (T): -4.103 0.403 0.312 -1.840 0.368 0.494 RESID 140 (R): 3.311 0.404 0.601 -1.122 3.057 -0.279 RESID 141 (A): 5.410 -0.100 0.894 -0.098 -0.713 0.215 RESID 142 (L): 2.677 -0.184 2.366 0.879 -2.726 0.837 RESID 143 (S): -1.212 0.229 -0.640 -1.927 1.043 -0.069 RESID 144 (P): ----- 0.189 -0.059 -0.620 0.075 ----- RESID 145 (E): 1.694 0.011 -0.166 0.794 -0.690 -0.032 RESID 146 (R): -0.120 -0.163 1.149 0.299 -2.850 0.109 RESID 149 (P): ----- -0.072 0.835 0.507 -0.187 ----- RESID 150 (G): 1.989 ----- -0.068 -0.144 ----- 0.499 RESID 151 (P): ----- -0.463 -0.586 0.861 -0.379 ----- RESID 152 (A): 2.786 0.083 0.021 -0.504 0.303 -0.048 RESID 153 (V): -2.111 -0.117 0.226 -0.865 0.858 0.066 RESID 154 (T): -7.722 -0.122 -1.060 0.074 0.399 -0.153 RESID 155 (L): -0.109 -0.377 -1.731 -0.034 2.398 -0.040 RESID 156 (M): 3.247 0.115 -0.387 0.450 0.631 -0.104 RESID 157 (V): -4.172 0.198 0.038 -0.347 1.932 -0.380 RESID 158 (D): 3.514 -0.087 -0.037 1.819 0.504 0.479 RESID 159 (E): 3.136 -0.238 -0.110 0.788 -0.046 -0.062 RESID 160 (S): 0.836 -0.142 -0.070 1.200 0.864 -0.153 RESID 161 (C): 0.617 -0.112 1.277 0.133 -1.594 0.288 RESID 162 (W): 3.368 -0.278 0.407 1.225 0.059 -0.708 RESID 163 (L): -1.506 -0.102 0.575 0.078 1.206 -0.106 RESID 164 (R): -0.709 -0.403 -0.328 1.054 0.266 0.004 RESID 165 (M): -3.399 -0.040 0.644 -0.771 -0.784 0.437 RESID 166 (L): -1.186 -0.181 -0.135 0.844 0.156 -0.062 RESID 167 (P): ----- 0.045 -0.255 0.323 -0.481 ----- RESID 168 (Q): -1.110 0.644 1.940 -1.807 -0.346 -0.042 RESID 169 (V): -3.365 0.311 1.660 -1.857 -0.272 0.190 RESID 170 (L): -3.983 -0.021 0.913 0.450 2.512 0.119 RESID 171 (T): -4.395 0.262 -0.702 -1.683 1.032 -0.272 RESID 172 (E): -2.079 -0.378 0.724 1.464 0.906 -0.053 RESID 173 (E): -2.700 -0.125 0.136 1.014 -0.235 -0.112 RESID 174 (A): -1.853 -0.148 0.193 0.479 -0.004 -0.194 RESID 175 (A): 0.287 -0.356 0.248 0.353 2.635 -0.043 RESID 176 (N): -5.588 0.136 1.426 -2.746 -0.816 0.420 RESID 177 (S): -5.950 0.174 1.107 -0.113 -0.376 0.626 RESID 178 (E): -2.072 0.746 -0.167 -0.456 -0.009 0.514 RESID 179 (I): 0.224 0.354 -2.085 0.626 3.233 -0.658 RESID 180 (Y): -1.035 0.018 -1.666 -0.599 -0.268 -0.686 RESID 181 (R): 0.414 -0.132 0.532 0.235 1.667 0.221 RESID 182 (K): 1.298 0.076 0.156 1.364 2.203 0.365 RESID 183 (D): 0.231 -0.084 -1.058 1.141 -1.633 0.302 RESID 184 (D): -2.527 0.102 -0.080 -0.408 -0.484 0.099 RESID 185 (A): 1.006 0.290 -1.420 -0.344 2.006 0.472 RESID 186 (L): -4.369 0.257 -0.414 -0.945 1.312 0.430 RESID 187 (W): -3.985 -0.138 -1.430 -0.612 -0.049 -0.767 RESID 188 (C): -3.855 0.022 -0.927 -1.270 0.001 -0.289 RESID 189 (R): -0.202 0.797 0.618 -0.753 1.712 0.511 RESID 190 (V): 2.528 -0.341 2.100 1.287 0.602 0.035 RESID 191 (T): -1.923 -0.119 -0.890 -0.587 -1.044 -0.147 RESID 192 (K): -0.852 0.038 -2.128 -0.205 0.989 -0.181 RESID 193 (V): -6.612 -0.410 1.189 2.183 -1.165 -0.260 RESID 194 (V): -0.349 -0.092 -0.772 0.748 -0.567 -0.284 RESID 195 (P): ----- -0.098 -0.899 -0.314 -0.528 ----- RESID 196 (S): -2.139 -0.660 0.968 -0.258 0.114 -0.060 RESID 197 (G): 2.237 ----- -0.442 0.256 ----- -0.508 RESID 198 (G): 1.383 ----- -0.694 0.640 ----- 0.809 RESID 199 (L): -0.918 0.040 0.330 0.959 -0.321 -0.312 RESID 200 (L): 1.547 0.066 0.505 1.014 -0.372 -0.105 RESID 201 (Y): 2.334 -0.142 0.711 1.027 0.959 1.027 RESID 202 (V): 4.812 0.875 -2.294 -1.310 3.269 0.129 RESID 203 (R): -3.252 0.035 0.338 -0.913 2.652 0.097 RESID 204 (L): -4.349 0.110 -0.619 -0.687 -0.794 0.690 RESID 205 (V): -1.057 -0.073 0.489 0.539 -0.693 0.303 RESID 206 (T): -1.534 -0.135 1.641 0.686 -0.600 0.164 RESID 207 (E): 1.616 -0.123 ----- -0.849 0.126 -0.355 RESID 210 (G): ----- ----- 0.284 0.155 ----- ----- RESID 211 (A): -1.878 -0.117 ----- 0.330 -2.038 0.381 RESID 219 (P): ----- -0.001 0.406 -0.108 0.031 ----- RESID 220 (V): 0.504 -0.275 -0.267 1.530 -0.173 0.037 RESID 221 (E): 3.901 0.097 -0.555 -2.645 0.866 -0.156 RESID 222 (P): ----- 0.040 1.206 0.593 -0.509 ----- RESID 223 (G): -1.546 ----- -0.662 0.165 ----- 0.116 RESID 224 (G): -0.863 ----- 0.349 0.485 ----- 0.021 RESID 225 (L): -2.142 -0.262 1.041 0.186 0.933 0.171 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 102 Average Difference: 0.753 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 120 Average Difference: 0.004 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 110 Average Difference: 0.063 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 112 Average Difference: -0.044 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 102 Average Difference: -0.368 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 102 Average Difference: -0.040 +/- 0.382 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 121.670 0.019 RESID 101 (W): HA 4.939 4.939 4.838 0.101 RESID 101 (W): C 175.716 175.716 174.948 0.768 RESID 101 (W): CA 56.771 56.771 55.732 1.039 RESID 101 (W): CB 29.973 29.973 30.141 -0.168 RESID 101 (W): H 8.581 8.581 8.297 0.284 RESID 104 (P): HA 4.226 4.226 4.424 -0.198 RESID 104 (P): C 177.413 177.413 176.726 0.687 RESID 104 (P): CA 62.522 62.522 61.654 0.868 RESID 104 (P): CB 32.719 32.719 32.949 -0.230 RESID 105 (E): N 119.946 119.946 118.900 1.046 RESID 105 (E): HA 4.149 4.149 4.220 -0.071 RESID 105 (E): C 177.649 177.649 177.267 0.382 RESID 105 (E): CA 58.786 58.786 57.737 1.049 RESID 105 (E): CB 29.973 29.973 29.601 0.372 RESID 105 (E): H 8.673 8.673 8.723 -0.050 RESID 106 (E): N 116.207 116.207 117.918 -1.711 RESID 106 (E): HA 4.052 4.052 4.330 -0.278 RESID 106 (E): C 174.918 174.918 175.758 -0.840 RESID 106 (E): CA 59.459 59.459 57.449 2.010 RESID 106 (E): CB 32.021 32.021 29.850 2.171 RESID 106 (E): H 9.385 9.385 8.532 0.853 RESID 107 (L): N 117.569 117.569 118.516 -0.947 RESID 107 (L): HA 5.163 5.163 4.785 0.378 RESID 107 (L): C 174.044 174.044 175.349 -1.305 RESID 107 (L): CA 52.618 52.618 53.661 -1.043 RESID 107 (L): CB 46.059 46.059 45.113 0.946 RESID 107 (L): H 7.713 7.713 7.487 0.226 RESID 108 (E): N 115.925 115.925 119.658 -3.733 RESID 108 (E): HA 4.045 4.045 4.713 -0.668 RESID 108 (E): C 173.046 173.046 174.053 -1.007 RESID 108 (E): CA 53.654 53.654 54.309 -0.655 RESID 108 (E): CB 32.770 32.770 32.998 -0.228 RESID 108 (E): H 8.756 8.756 9.272 -0.516 RESID 109 (L): N 123.332 123.332 125.578 -2.246 RESID 109 (L): HA 4.394 4.394 4.183 0.211 RESID 109 (L): C 175.840 175.840 175.240 0.600 RESID 109 (L): CA 52.430 52.430 53.586 -1.155 RESID 109 (L): CB 41.969 41.969 41.870 0.099 RESID 109 (L): H 7.578 7.578 8.307 -0.729 RESID 110 (A): N 128.901 128.901 130.801 -1.900 RESID 110 (A): HA 4.503 4.503 4.699 -0.196 RESID 110 (A): C 175.118 175.118 175.674 -0.556 RESID 110 (A): CA 50.489 50.489 50.345 0.144 RESID 110 (A): CB 21.980 21.980 21.407 0.573 RESID 110 (A): H 8.682 8.682 8.931 -0.249 RESID 111 (L): N 121.899 121.899 126.308 -4.409 RESID 111 (L): HA 4.912 4.912 5.045 -0.133 RESID 111 (L): C 176.659 176.659 176.952 -0.293 RESID 111 (L): CA 53.987 53.987 53.769 0.218 RESID 111 (L): CB 44.021 44.021 42.203 1.818 RESID 111 (L): H 8.152 8.152 8.886 -0.734 RESID 112 (Q): N 124.125 124.125 125.243 -1.118 RESID 112 (Q): HA 4.516 4.516 4.407 0.110 RESID 112 (Q): C 175.433 175.433 175.390 0.043 RESID 112 (Q): CA 55.219 55.219 54.717 0.503 RESID 112 (Q): CB 31.022 31.022 29.277 1.745 RESID 112 (Q): H 8.824 8.824 8.591 0.233 RESID 113 (D): N 128.737 128.737 125.885 2.852 RESID 113 (D): HA 4.300 4.300 4.285 0.015 RESID 113 (D): C 176.072 176.072 176.338 -0.266 RESID 113 (D): CA 55.627 55.627 54.472 1.155 RESID 113 (D): CB 39.773 39.773 40.369 -0.596 RESID 113 (D): H 9.515 9.515 8.688 0.827 RESID 114 (G): N 103.271 103.271 106.590 -3.319 RESID 114 (G): C 173.692 173.692 174.326 -0.634 RESID 114 (G): CA 45.514 45.514 44.982 0.532 RESID 114 (G): H 8.530 8.530 8.219 0.311 RESID 115 (Q): N 119.635 119.635 122.030 -2.395 RESID 115 (Q): HA 4.649 4.649 4.350 0.299 RESID 115 (Q): C 175.094 175.094 175.403 -0.309 RESID 115 (Q): CA 53.785 53.785 54.572 -0.787 RESID 115 (Q): CB 31.045 31.045 29.307 1.738 RESID 115 (Q): H 7.842 7.842 7.574 0.268 RESID 116 (R): N 124.694 124.694 125.112 -0.418 RESID 116 (R): HA 4.718 4.718 4.531 0.187 RESID 116 (R): C 175.702 175.702 175.824 -0.122 RESID 116 (R): CA 56.621 56.621 56.483 0.138 RESID 116 (R): CB 30.348 30.348 30.179 0.169 RESID 116 (R): H 8.727 8.727 8.614 0.113 RESID 117 (C): N 121.704 121.704 121.695 0.009 RESID 117 (C): HA 4.950 4.950 4.837 0.113 RESID 117 (C): C 171.624 171.624 172.727 -1.103 RESID 117 (C): CA 56.249 56.249 55.916 0.333 RESID 117 (C): CB 30.804 30.804 31.050 -0.246 RESID 117 (C): H 8.893 8.893 9.231 -0.338 RESID 118 (V): N 120.210 120.210 118.346 1.864 RESID 118 (V): HA 4.562 4.562 4.753 -0.191 RESID 118 (V): C 174.374 174.374 174.136 0.238 RESID 118 (V): CA 61.711 61.711 60.203 1.508 RESID 118 (V): CB 33.294 33.294 32.826 0.468 RESID 118 (V): H 8.236 8.236 8.372 -0.136 RESID 119 (R): N 127.170 127.170 126.371 0.799 RESID 119 (R): HA 5.185 5.185 4.919 0.266 RESID 119 (R): C 174.449 174.449 174.112 0.337 RESID 119 (R): CA 53.298 53.298 54.301 -1.004 RESID 119 (R): CB 35.028 35.028 35.158 -0.130 RESID 119 (R): H 9.065 9.065 8.647 0.418 RESID 120 (A): N 125.495 125.495 126.399 -0.904 RESID 120 (A): HA 4.552 4.552 4.839 -0.287 RESID 120 (A): C 178.901 178.901 177.082 1.819 RESID 120 (A): CA 52.523 52.523 51.476 1.047 RESID 120 (A): CB 18.751 18.751 20.131 -1.381 RESID 120 (A): H 8.799 8.799 8.993 -0.194 RESID 121 (R): N 125.858 125.858 124.286 1.572 RESID 121 (R): HA 4.170 4.170 4.449 -0.279 RESID 121 (R): C 175.255 175.255 176.068 -0.813 RESID 121 (R): CA 57.952 57.952 57.356 0.596 RESID 121 (R): CB 31.133 31.133 31.194 -0.061 RESID 121 (R): H 9.321 9.321 8.489 0.832 RESID 122 (L): N 118.332 118.332 120.833 -2.501 RESID 122 (L): HA 4.582 4.582 4.663 -0.081 RESID 122 (L): C 174.106 174.106 176.978 -2.872 RESID 122 (L): CA 53.163 53.163 53.566 -0.403 RESID 122 (L): CB 43.568 43.568 43.387 0.181 RESID 122 (L): H 7.687 7.687 8.037 -0.349 RESID 123 (S): N 112.317 112.317 116.195 -3.878 RESID 123 (S): HA 4.765 4.765 4.831 -0.066 RESID 123 (S): C 174.796 174.796 174.258 0.538 RESID 123 (S): CA 58.708 58.708 57.974 0.734 RESID 123 (S): CB 63.021 63.021 63.556 -0.535 RESID 123 (S): H 8.177 8.177 8.387 -0.210 RESID 124 (L): N 125.721 125.721 128.105 -2.384 RESID 124 (L): HA 4.740 4.740 4.618 0.122 RESID 124 (L): C 176.310 176.310 176.271 0.039 RESID 124 (L): CA 53.137 53.137 53.865 -0.728 RESID 124 (L): CB 43.051 43.051 41.794 1.256 RESID 124 (L): H 9.345 9.345 8.868 0.477 RESID 125 (T): N 113.632 113.632 113.660 -0.028 RESID 125 (T): HA 4.234 4.234 4.569 -0.335 RESID 125 (T): C 173.231 173.231 173.737 -0.506 RESID 125 (T): CA 60.434 60.434 59.434 1.000 RESID 125 (T): CB 70.534 70.534 70.859 -0.325 RESID 125 (T): H 7.415 7.415 8.378 -0.963 RESID 126 (E): N 121.126 121.126 123.993 -2.867 RESID 126 (E): HA 3.449 3.449 4.114 -0.665 RESID 126 (E): C 177.541 177.541 177.500 0.041 RESID 126 (E): CA 58.258 58.258 57.831 0.427 RESID 126 (E): CB 29.257 29.257 28.908 0.349 RESID 126 (E): H 8.252 8.252 8.754 -0.502 RESID 127 (G): N 114.185 114.185 112.824 1.361 RESID 127 (G): C 174.618 174.618 173.759 0.859 RESID 127 (G): CA 44.839 44.839 44.937 -0.098 RESID 127 (G): H 8.747 8.747 8.818 -0.071 RESID 128 (L): N 125.575 125.575 123.417 2.158 RESID 128 (L): HA 4.002 4.002 4.548 -0.546 RESID 128 (L): C 175.097 175.097 174.770 0.327 RESID 128 (L): CA 56.743 56.743 55.036 1.707 RESID 128 (L): CB 41.777 41.777 42.973 -1.196 RESID 128 (L): H 7.386 7.386 7.684 -0.298 RESID 129 (S): N 117.876 117.876 118.444 -0.568 RESID 129 (S): HA 5.632 5.632 5.269 0.363 RESID 129 (S): C 172.463 172.463 173.042 -0.579 RESID 129 (S): CA 56.679 56.679 56.973 -0.294 RESID 129 (S): CB 67.201 67.201 65.594 1.607 RESID 129 (S): H 7.844 7.844 7.909 -0.065 RESID 130 (W): N 121.053 121.053 122.560 -1.507 RESID 130 (W): HA 5.277 5.277 4.982 0.295 RESID 130 (W): C 173.949 173.949 176.897 -2.948 RESID 130 (W): CA 58.001 58.001 56.521 1.480 RESID 130 (W): CB 32.937 32.937 31.386 1.551 RESID 130 (W): H 9.715 9.715 8.789 0.926 RESID 131 (G): N 109.234 109.234 108.264 0.970 RESID 131 (G): C 169.780 169.780 172.052 -2.272 RESID 131 (G): CA 43.517 43.517 43.580 -0.062 RESID 131 (G): H 8.040 8.040 8.327 -0.287 RESID 132 (P): HA 2.708 2.708 3.877 -1.169 RESID 132 (P): C 175.245 175.245 175.301 -0.056 RESID 132 (P): CA 60.742 60.742 61.154 -0.412 RESID 132 (P): CB 35.037 35.037 31.170 3.867 RESID 133 (F): N 118.611 118.611 123.916 -5.305 RESID 133 (F): HA 4.556 4.556 4.322 0.234 RESID 133 (F): C 174.561 174.561 174.899 -0.338 RESID 133 (F): CA 55.647 55.647 56.508 -0.861 RESID 133 (F): CB 41.031 41.031 41.859 -0.828 RESID 133 (F): H 8.854 8.854 8.434 0.420 RESID 134 (Y): N 122.925 122.925 119.775 3.150 RESID 134 (Y): HA 4.753 4.753 4.606 0.147 RESID 134 (Y): C 175.261 175.261 175.294 -0.033 RESID 134 (Y): CA 58.290 58.290 57.616 0.674 RESID 134 (Y): CB 38.154 38.154 38.226 -0.072 RESID 134 (Y): H 8.735 8.735 8.676 0.059 RESID 135 (G): N 111.845 111.845 110.085 1.760 RESID 135 (G): C 171.876 171.876 172.079 -0.203 RESID 135 (G): CA 44.964 44.964 45.321 -0.357 RESID 135 (G): H 7.892 7.892 7.830 0.062 RESID 136 (S): N 111.553 111.553 114.556 -3.003 RESID 136 (S): HA 4.603 4.603 5.032 -0.429 RESID 136 (S): C 171.887 171.887 173.678 -1.791 RESID 136 (S): CA 57.276 57.276 56.373 0.903 RESID 136 (S): CB 65.882 65.882 66.699 -0.817 RESID 136 (S): H 8.719 8.719 8.609 0.110 RESID 137 (I): N 122.010 122.010 125.394 -3.384 RESID 137 (I): HA 4.559 4.559 4.324 0.235 RESID 137 (I): C 175.751 175.751 175.461 0.290 RESID 137 (I): CA 60.788 60.788 61.392 -0.604 RESID 137 (I): CB 39.372 39.372 38.492 0.880 RESID 137 (I): H 8.609 8.609 8.855 -0.246 RESID 138 (Q): N 127.192 127.192 129.743 -2.551 RESID 138 (Q): HA 4.686 4.686 4.605 0.081 RESID 138 (Q): C 175.218 175.218 174.883 0.335 RESID 138 (Q): CA 54.394 54.394 54.148 0.246 RESID 138 (Q): CB 31.463 31.463 29.480 1.983 RESID 138 (Q): H 8.897 8.897 9.095 -0.198 RESID 139 (T): N 118.272 118.272 119.374 -1.102 RESID 139 (T): HA 4.822 4.822 4.666 0.156 RESID 139 (T): C 174.453 174.453 175.161 -0.708 RESID 139 (T): CA 61.273 61.273 60.785 0.488 RESID 139 (T): CB 69.879 69.879 69.265 0.614 RESID 139 (T): H 8.614 8.614 8.423 0.191 RESID 140 (R): N 125.609 125.609 126.090 -0.481 RESID 140 (R): HA 4.368 4.368 4.348 0.020 RESID 140 (R): C 175.791 175.791 176.240 -0.449 RESID 140 (R): CA 56.130 56.130 57.161 -1.031 RESID 140 (R): CB 31.394 31.394 29.978 1.416 RESID 140 (R): H 8.427 8.427 8.696 -0.269 RESID 141 (A): N 126.259 126.259 118.744 7.515 RESID 141 (A): HA 4.321 4.321 3.984 0.337 RESID 141 (A): C 177.438 177.438 176.934 0.504 RESID 141 (A): CA 52.549 52.549 53.452 -0.903 RESID 141 (A): CB 19.065 19.065 17.004 2.061 RESID 141 (A): H 8.514 8.514 8.268 0.246 RESID 142 (L): N 121.708 121.708 118.172 3.536 RESID 142 (L): HA 4.366 4.366 4.569 -0.203 RESID 142 (L): C 177.090 177.090 176.142 0.948 RESID 142 (L): CA 54.990 54.990 55.174 -0.184 RESID 142 (L): CB 42.582 42.582 42.264 0.318 RESID 142 (L): H 8.197 8.197 7.864 0.333 RESID 143 (S): N 118.236 118.236 116.539 1.697 RESID 143 (S): HA 4.845 4.845 4.881 -0.036 RESID 143 (S): C 173.493 173.493 172.699 0.794 RESID 143 (S): CA 55.931 55.931 55.914 0.017 RESID 143 (S): CB 64.046 64.046 63.299 0.747 RESID 143 (S): H 8.418 8.418 7.777 0.641 RESID 144 (P): HA 4.425 4.425 4.790 -0.365 RESID 144 (P): C 177.228 177.228 176.279 0.949 RESID 144 (P): CA 64.026 64.026 61.950 2.076 RESID 144 (P): CB 32.005 32.005 32.718 -0.713 RESID 145 (E): N 118.249 118.249 116.905 1.344 RESID 145 (E): HA 4.264 4.264 4.465 -0.201 RESID 145 (E): C 176.258 176.258 177.828 -1.570 RESID 145 (E): CA 57.105 57.105 56.464 0.641 RESID 145 (E): CB 29.558 29.558 30.190 -0.632 RESID 145 (E): H 8.479 8.479 8.372 0.107 RESID 146 (R): N 119.556 119.556 120.492 -0.936 RESID 146 (R): HA 4.357 4.357 4.291 0.066 RESID 146 (R): C 175.537 175.537 175.597 -0.060 RESID 146 (R): CA 55.963 55.963 57.223 -1.260 RESID 146 (R): CB 29.289 29.289 30.691 -1.402 RESID 146 (R): H 7.814 7.814 8.052 -0.238 RESID 149 (P): HA 4.467 4.467 4.528 -0.061 RESID 149 (P): C 177.074 177.074 176.453 0.621 RESID 149 (P): CA 63.412 63.412 62.614 0.798 RESID 149 (P): CB 32.238 32.238 32.406 -0.168 RESID 150 (G): N 108.783 108.783 109.408 -0.625 RESID 150 (G): C 171.221 171.221 173.208 -1.987 RESID 150 (G): CA 44.560 44.560 44.470 0.090 RESID 150 (G): H 8.139 8.139 7.951 0.188 RESID 151 (P): HA 4.481 4.481 4.448 0.033 RESID 151 (P): C 176.909 176.909 175.387 1.522 RESID 151 (P): CA 62.663 62.663 62.803 -0.140 RESID 151 (P): CB 32.428 32.428 29.856 2.572 RESID 152 (A): N 124.176 124.176 122.058 2.118 RESID 152 (A): HA 4.250 4.250 4.269 -0.019 RESID 152 (A): C 177.242 177.242 177.644 -0.402 RESID 152 (A): CA 53.534 53.534 52.572 0.962 RESID 152 (A): CB 19.332 19.332 19.514 -0.182 RESID 152 (A): H 8.638 8.638 8.157 0.481 RESID 153 (V): N 116.171 116.171 118.753 -2.582 RESID 153 (V): HA 4.906 4.906 4.102 0.804 RESID 153 (V): C 175.243 175.243 175.287 -0.044 RESID 153 (V): CA 60.323 60.323 62.455 -2.132 RESID 153 (V): CB 34.073 34.073 31.839 2.234 RESID 153 (V): H 7.655 7.655 7.793 -0.138 RESID 154 (T): N 117.976 117.976 124.677 -6.701 RESID 154 (T): HA 4.547 4.547 4.622 -0.075 RESID 154 (T): C 172.201 172.201 172.993 -0.792 RESID 154 (T): CA 60.572 60.572 60.737 -0.165 RESID 154 (T): CB 71.880 71.880 71.791 0.089 RESID 154 (T): H 8.834 8.834 8.141 0.693 RESID 155 (L): N 125.573 125.573 124.116 1.457 RESID 155 (L): HA 4.435 4.435 5.008 -0.573 RESID 155 (L): C 174.919 174.919 176.752 -1.833 RESID 155 (L): CA 54.200 54.200 53.646 0.554 RESID 155 (L): CB 43.344 43.344 42.253 1.091 RESID 155 (L): H 8.725 8.725 8.654 0.071 RESID 156 (M): N 129.631 129.631 125.193 4.438 RESID 156 (M): HA 4.831 4.831 4.672 0.159 RESID 156 (M): C 174.332 174.332 175.166 -0.834 RESID 156 (M): CA 54.277 54.277 53.406 0.871 RESID 156 (M): CB 30.842 30.842 30.529 0.312 RESID 156 (M): H 9.046 9.046 9.094 -0.048 RESID 157 (V): N 114.943 114.943 119.326 -4.383 RESID 157 (V): HA 4.781 4.781 4.502 0.279 RESID 157 (V): C 175.150 175.150 175.146 0.004 RESID 157 (V): CA 58.419 58.419 58.818 -0.399 RESID 157 (V): CB 36.266 36.266 33.935 2.331 RESID 157 (V): H 7.392 7.392 7.748 -0.356 RESID 158 (D): N 121.797 121.797 119.430 2.367 RESID 158 (D): HA 4.490 4.490 4.498 -0.008 RESID 158 (D): C 177.393 177.393 178.078 -0.685 RESID 158 (D): CA 55.171 55.171 54.291 0.880 RESID 158 (D): CB 42.484 42.484 42.410 0.074 RESID 158 (D): H 8.917 8.917 8.486 0.431 RESID 159 (E): N 122.457 122.457 124.546 -2.089 RESID 159 (E): HA 3.867 3.867 4.101 -0.234 RESID 159 (E): C 177.007 177.007 177.184 -0.177 RESID 159 (E): CA 59.472 59.472 58.640 0.832 RESID 159 (E): CB 29.512 29.512 29.364 0.147 RESID 159 (E): H 8.778 8.778 8.878 -0.100 RESID 160 (S): N 111.958 111.958 112.363 -0.405 RESID 160 (S): HA 4.369 4.369 4.516 -0.147 RESID 160 (S): C 174.257 174.257 174.059 0.198 RESID 160 (S): CA 58.486 58.486 57.730 0.756 RESID 160 (S): CB 63.796 63.796 64.125 -0.329 RESID 160 (S): H 8.346 8.346 8.367 -0.021 RESID 161 (C): N 124.230 124.230 123.965 0.265 RESID 161 (C): HA 4.325 4.325 4.236 0.089 RESID 161 (C): C 177.266 177.266 176.678 0.588 RESID 161 (C): CA 59.255 59.255 59.801 -0.546 RESID 161 (C): CB 27.776 27.776 28.041 -0.265 RESID 161 (C): H 7.860 7.860 7.678 0.182 RESID 162 (W): N 132.216 132.216 128.398 3.818 RESID 162 (W): HA 4.261 4.261 4.411 -0.150 RESID 162 (W): C 176.655 176.655 176.498 0.157 RESID 162 (W): CA 59.570 59.570 58.751 0.819 RESID 162 (W): CB 27.763 27.763 27.621 0.142 RESID 162 (W): H 8.297 8.297 8.892 -0.595 RESID 163 (L): N 118.647 118.647 119.698 -1.051 RESID 163 (L): HA 3.156 3.156 3.250 -0.094 RESID 163 (L): C 179.052 179.052 177.829 1.223 RESID 163 (L): CA 56.800 56.800 56.542 0.258 RESID 163 (L): CB 41.697 41.697 40.729 0.968 RESID 163 (L): H 6.557 6.557 6.719 -0.162 RESID 164 (R): N 114.192 114.192 115.088 -0.896 RESID 164 (R): HA 3.842 3.842 4.221 -0.379 RESID 164 (R): C 176.507 176.507 177.159 -0.652 RESID 164 (R): CA 58.043 58.043 57.118 0.925 RESID 164 (R): CB 30.289 30.289 30.908 -0.619 RESID 164 (R): H 7.380 7.380 7.659 -0.279 RESID 165 (M): N 115.197 115.197 116.860 -1.663 RESID 165 (M): HA 4.394 4.394 4.562 -0.168 RESID 165 (M): C 176.330 176.330 175.907 0.423 RESID 165 (M): CA 55.206 55.206 56.114 -0.908 RESID 165 (M): CB 33.038 33.038 34.073 -1.035 RESID 165 (M): H 7.893 7.893 7.526 0.367 RESID 166 (L): N 118.629 118.629 121.822 -3.193 RESID 166 (L): HA 4.432 4.432 4.607 -0.175 RESID 166 (L): C 174.419 174.419 174.835 -0.416 RESID 166 (L): CA 52.573 52.573 52.355 0.218 RESID 166 (L): CB 42.127 42.127 41.805 0.322 RESID 166 (L): H 6.970 6.970 7.174 -0.204 RESID 167 (P): HA 4.540 4.540 4.483 0.057 RESID 167 (P): C 175.900 175.900 176.036 -0.136 RESID 167 (P): CA 63.100 63.100 62.763 0.337 RESID 167 (P): CB 31.647 31.647 31.879 -0.232 RESID 168 (Q): N 122.538 122.538 123.843 -1.305 RESID 168 (Q): HA 5.512 5.512 4.920 0.592 RESID 168 (Q): C 177.666 177.666 175.973 1.693 RESID 168 (Q): CA 54.104 54.104 55.649 -1.545 RESID 168 (Q): CB 29.767 29.767 29.639 0.128 RESID 168 (Q): H 8.520 8.520 8.577 -0.057 RESID 169 (V): N 116.078 116.078 119.881 -3.803 RESID 169 (V): HA 4.859 4.859 4.625 0.234 RESID 169 (V): C 176.343 176.343 174.807 1.536 RESID 169 (V): CA 58.940 58.940 60.109 -1.169 RESID 169 (V): CB 34.611 34.611 34.120 0.491 RESID 169 (V): H 9.070 9.070 8.635 0.435 RESID 170 (L): N 118.127 118.127 120.899 -2.772 RESID 170 (L): HA 4.592 4.592 4.618 -0.026 RESID 170 (L): C 178.106 178.106 176.185 1.921 RESID 170 (L): CA 55.888 55.888 56.326 -0.438 RESID 170 (L): CB 43.934 43.934 42.491 1.443 RESID 170 (L): H 8.616 8.616 8.527 0.089 RESID 171 (T): N 106.822 106.822 111.135 -4.313 RESID 171 (T): HA 4.795 4.795 4.446 0.349 RESID 171 (T): C 174.293 174.293 175.417 -1.124 RESID 171 (T): CA 58.935 58.935 61.342 -2.407 RESID 171 (T): CB 71.215 71.215 69.916 1.299 RESID 171 (T): H 7.224 7.224 7.676 -0.452 RESID 172 (E): N 121.961 121.961 126.184 -4.223 RESID 172 (E): HA 3.836 3.836 3.996 -0.160 RESID 172 (E): C 178.898 178.898 177.598 1.300 RESID 172 (E): CA 59.547 59.547 58.856 0.691 RESID 172 (E): CB 29.759 29.759 28.822 0.937 RESID 172 (E): H 9.059 9.059 8.952 0.107 RESID 173 (E): N 117.271 117.271 118.193 -0.922 RESID 173 (E): HA 3.977 3.977 4.085 -0.108 RESID 173 (E): C 177.243 177.243 177.870 -0.627 RESID 173 (E): CA 59.538 59.538 58.264 1.274 RESID 173 (E): CB 29.077 29.077 29.570 -0.493 RESID 173 (E): H 8.683 8.683 8.507 0.176 RESID 174 (A): N 118.548 118.548 121.844 -3.296 RESID 174 (A): HA 4.151 4.151 4.160 -0.009 RESID 174 (A): C 177.191 177.191 177.334 -0.143 RESID 174 (A): CA 52.406 52.406 53.110 -0.704 RESID 174 (A): CB 19.554 19.554 18.724 0.830 RESID 174 (A): H 7.246 7.246 7.315 -0.069 RESID 175 (A): N 121.587 121.587 118.556 3.031 RESID 175 (A): HA 4.277 4.277 4.334 -0.057 RESID 175 (A): C 176.928 176.928 176.767 0.161 RESID 175 (A): CA 51.969 51.969 52.113 -0.144 RESID 175 (A): CB 21.709 21.709 19.834 1.875 RESID 175 (A): H 7.251 7.251 7.521 -0.270 RESID 176 (N): N 115.090 115.090 116.829 -1.739 RESID 176 (N): HA 4.831 4.831 5.087 -0.256 RESID 176 (N): C 176.966 176.966 174.588 2.378 RESID 176 (N): CA 51.821 51.821 53.291 -1.470 RESID 176 (N): CB 38.915 38.915 42.075 -3.160 RESID 176 (N): H 8.906 8.906 9.037 -0.131 RESID 177 (S): N 108.922 108.922 114.785 -5.863 RESID 177 (S): HA 5.768 5.768 5.288 0.480 RESID 177 (S): C 174.000 174.000 172.442 1.558 RESID 177 (S): CA 57.727 57.727 57.930 -0.203 RESID 177 (S): CB 66.424 66.424 66.440 -0.016 RESID 177 (S): H 8.233 8.233 7.615 0.618 RESID 178 (E): N 119.202 119.202 122.399 -3.197 RESID 178 (E): HA 5.781 5.781 5.432 0.349 RESID 178 (E): C 174.864 174.864 175.461 -0.597 RESID 178 (E): CA 54.313 54.313 54.281 0.032 RESID 178 (E): CB 33.502 33.502 32.858 0.644 RESID 178 (E): H 9.621 9.621 8.734 0.887 RESID 179 (I): N 122.055 122.055 121.829 0.226 RESID 179 (I): HA 5.569 5.569 4.952 0.617 RESID 179 (I): C 173.122 173.122 174.904 -1.782 RESID 179 (I): CA 59.640 59.640 58.806 0.834 RESID 179 (I): CB 40.847 40.847 37.431 3.416 RESID 179 (I): H 8.330 8.330 8.866 -0.536 RESID 180 (Y): N 122.320 122.320 122.915 -0.595 RESID 180 (Y): HA 5.146 5.146 5.110 0.036 RESID 180 (Y): C 171.960 171.960 173.019 -1.059 RESID 180 (Y): CA 54.643 54.643 55.173 -0.530 RESID 180 (Y): CB 41.379 41.379 41.177 0.202 RESID 180 (Y): H 8.485 8.485 9.123 -0.638 RESID 181 (R): N 121.212 121.212 119.916 1.296 RESID 181 (R): HA 5.237 5.237 5.496 -0.259 RESID 181 (R): C 176.254 176.254 175.908 0.346 RESID 181 (R): CA 54.638 54.638 54.506 0.132 RESID 181 (R): CB 32.537 32.537 32.348 0.189 RESID 181 (R): H 8.982 8.982 8.807 0.175 RESID 182 (K): N 127.593 127.593 125.120 2.473 RESID 182 (K): HA 4.527 4.527 4.555 -0.028 RESID 182 (K): C 175.574 175.574 175.212 0.362 RESID 182 (K): CA 56.775 56.775 56.313 0.462 RESID 182 (K): CB 35.250 35.250 34.735 0.515 RESID 182 (K): H 9.295 9.295 9.236 0.059 RESID 183 (D): N 127.652 127.652 125.438 2.214 RESID 183 (D): HA 4.284 4.284 4.442 -0.158 RESID 183 (D): C 175.070 175.070 175.264 -0.194 RESID 183 (D): CA 56.480 56.480 55.872 0.608 RESID 183 (D): CB 39.068 39.068 40.049 -0.981 RESID 183 (D): H 9.479 9.479 8.918 0.561 RESID 184 (D): N 115.373 115.373 113.229 2.144 RESID 184 (D): HA 4.449 4.449 4.325 0.124 RESID 184 (D): C 174.163 174.163 174.232 -0.069 RESID 184 (D): CA 55.076 55.076 55.037 0.039 RESID 184 (D): CB 40.167 40.167 40.633 -0.466 RESID 184 (D): H 8.835 8.835 8.485 0.350 RESID 185 (A): N 121.204 121.204 118.524 2.680 RESID 185 (A): HA 4.736 4.736 4.579 0.157 RESID 185 (A): C 174.769 174.769 176.394 -1.625 RESID 185 (A): CA 50.953 50.953 51.120 -0.167 RESID 185 (A): CB 23.287 23.287 20.790 2.497 RESID 185 (A): H 7.907 7.907 7.367 0.540 RESID 186 (L): N 116.380 116.380 120.238 -3.858 RESID 186 (L): HA 5.202 5.202 4.895 0.307 RESID 186 (L): C 175.730 175.730 176.266 -0.536 RESID 186 (L): CA 53.001 53.001 54.002 -1.001 RESID 186 (L): CB 44.217 44.217 42.722 1.495 RESID 186 (L): H 8.700 8.700 8.165 0.535 RESID 187 (W): N 119.386 119.386 123.678 -4.292 RESID 187 (W): HA 4.899 4.899 5.279 -0.380 RESID 187 (W): C 173.711 173.711 175.029 -1.318 RESID 187 (W): CA 55.619 55.619 56.050 -0.431 RESID 187 (W): CB 32.305 32.305 32.854 -0.549 RESID 187 (W): H 8.502 8.502 9.190 -0.688 RESID 188 (C): N 120.281 120.281 119.871 0.410 RESID 188 (C): HA 5.980 5.980 5.858 0.122 RESID 188 (C): C 173.044 173.044 174.539 -1.495 RESID 188 (C): CA 55.965 55.965 56.429 -0.464 RESID 188 (C): CB 30.255 30.255 30.907 -0.652 RESID 188 (C): H 9.296 9.296 9.517 -0.221 RESID 189 (R): N 127.412 127.412 123.550 3.862 RESID 189 (R): HA 5.763 5.763 5.360 0.403 RESID 189 (R): C 174.909 174.909 175.493 -0.584 RESID 189 (R): CA 53.595 53.595 54.411 -0.816 RESID 189 (R): CB 35.422 35.422 34.369 1.053 RESID 189 (R): H 9.656 9.656 8.580 1.076 RESID 190 (V): N 126.214 126.214 124.186 2.028 RESID 190 (V): HA 4.385 4.385 4.579 -0.194 RESID 190 (V): C 178.228 178.228 176.580 1.648 RESID 190 (V): CA 63.620 63.620 62.549 1.071 RESID 190 (V): CB 32.536 32.536 32.041 0.495 RESID 190 (V): H 9.007 9.007 8.923 0.084 RESID 191 (T): N 120.028 120.028 121.147 -1.119 RESID 191 (T): HA 4.405 4.405 4.292 0.113 RESID 191 (T): C 174.280 174.280 174.360 -0.080 RESID 191 (T): CA 62.039 62.039 63.587 -1.548 RESID 191 (T): CB 68.849 68.849 69.486 -0.637 RESID 191 (T): H 8.978 8.978 8.604 0.374 RESID 192 (K): N 121.245 121.245 121.048 0.197 RESID 192 (K): HA 4.611 4.611 4.500 0.111 RESID 192 (K): C 172.664 172.664 175.242 -2.578 RESID 192 (K): CA 54.687 54.687 54.684 0.003 RESID 192 (K): CB 36.283 36.283 35.206 1.077 RESID 192 (K): H 7.601 7.601 7.503 0.098 RESID 193 (V): N 116.146 116.146 120.588 -4.442 RESID 193 (V): HA 4.072 4.072 4.442 -0.370 RESID 193 (V): C 177.044 177.044 176.573 0.471 RESID 193 (V): CA 63.908 63.908 63.137 0.771 RESID 193 (V): CB 31.718 31.718 32.260 -0.542 RESID 193 (V): H 8.041 8.041 8.380 -0.339 RESID 194 (V): N 129.003 129.003 127.851 1.152 RESID 194 (V): HA 4.651 4.651 4.744 -0.093 RESID 194 (V): C 173.263 173.263 173.994 -0.731 RESID 194 (V): CA 58.747 58.747 58.264 0.483 RESID 194 (V): CB 34.609 34.609 35.224 -0.615 RESID 194 (V): H 8.061 8.061 8.507 -0.446 RESID 195 (P): HA 4.498 4.498 4.709 -0.211 RESID 195 (P): C 175.914 175.914 176.561 -0.647 RESID 195 (P): CA 61.990 61.990 61.971 0.019 RESID 195 (P): CB 32.148 32.148 32.508 -0.360 RESID 196 (S): N 114.004 114.004 116.314 -2.310 RESID 196 (S): HA 3.441 3.441 4.009 -0.568 RESID 196 (S): C 176.302 176.302 175.485 0.817 RESID 196 (S): CA 60.396 60.396 60.073 0.323 RESID 196 (S): CB 62.734 62.734 63.054 -0.320 RESID 196 (S): H 8.192 8.192 8.120 0.072 RESID 197 (G): N 116.467 116.467 114.897 1.570 RESID 197 (G): C 174.257 174.257 174.469 -0.212 RESID 197 (G): CA 45.198 45.198 44.904 0.294 RESID 197 (G): H 8.741 8.741 9.188 -0.447 RESID 198 (G): N 109.849 109.849 108.835 1.014 RESID 198 (G): C 172.252 172.252 173.234 -0.982 RESID 198 (G): CA 44.867 44.867 44.024 0.843 RESID 198 (G): H 8.863 8.863 8.014 0.849 RESID 199 (L): N 121.635 121.635 122.438 -0.803 RESID 199 (L): HA 4.696 4.696 4.629 0.067 RESID 199 (L): C 177.634 177.634 177.348 0.286 RESID 199 (L): CA 55.030 55.030 54.670 0.360 RESID 199 (L): CB 42.253 42.253 43.102 -0.849 RESID 199 (L): H 8.058 8.058 8.420 -0.362 RESID 200 (L): N 121.810 121.810 118.961 2.849 RESID 200 (L): HA 4.930 4.930 4.874 0.056 RESID 200 (L): C 175.286 175.286 175.102 0.184 RESID 200 (L): CA 54.772 54.772 53.639 1.133 RESID 200 (L): CB 44.270 44.270 44.599 -0.329 RESID 200 (L): H 7.405 7.405 7.917 -0.512 RESID 201 (Y): N 119.080 119.080 118.879 0.201 RESID 201 (Y): HA 4.757 4.757 4.859 -0.102 RESID 201 (Y): C 175.450 175.450 175.000 0.450 RESID 201 (Y): CA 57.667 57.667 57.168 0.499 RESID 201 (Y): CB 42.420 42.420 41.328 1.092 RESID 201 (Y): H 9.097 9.097 8.564 0.533 RESID 202 (V): N 126.404 126.404 121.799 4.605 RESID 202 (V): HA 5.288 5.288 4.984 0.304 RESID 202 (V): C 172.002 172.002 174.243 -2.241 RESID 202 (V): CA 58.901 58.901 59.719 -0.818 RESID 202 (V): CB 36.842 36.842 34.105 2.737 RESID 202 (V): H 9.190 9.190 8.988 0.202 RESID 203 (R): N 126.705 126.705 128.305 -1.600 RESID 203 (R): HA 5.182 5.182 4.807 0.375 RESID 203 (R): C 175.399 175.399 174.788 0.611 RESID 203 (R): CA 53.671 53.671 54.183 -0.512 RESID 203 (R): CB 34.863 34.863 33.736 1.127 RESID 203 (R): H 8.172 8.172 8.863 -0.691 RESID 204 (L): N 124.736 124.736 125.204 -0.468 RESID 204 (L): HA 4.597 4.597 4.540 0.057 RESID 204 (L): C 175.703 175.703 176.630 -0.927 RESID 204 (L): CA 54.272 54.272 53.917 0.355 RESID 204 (L): CB 40.785 40.785 43.370 -2.586 RESID 204 (L): H 8.779 8.779 8.830 -0.051 RESID 205 (V): N 126.242 126.242 121.130 5.112 RESID 205 (V): HA 4.100 4.100 3.943 0.157 RESID 205 (V): C 175.724 175.724 175.029 0.695 RESID 205 (V): CA 63.105 63.105 64.213 -1.108 RESID 205 (V): CB 32.380 32.380 32.453 -0.073 RESID 205 (V): H 8.847 8.847 8.009 0.838 RESID 206 (T): N 117.425 117.425 123.758 -6.333 RESID 206 (T): HA 4.357 4.357 4.447 -0.090 RESID 206 (T): C 174.554 174.554 173.840 0.714 RESID 206 (T): CA 61.378 61.378 61.357 0.021 RESID 206 (T): CB 69.877 69.877 69.291 0.586 RESID 206 (T): H 8.152 8.152 8.414 -0.262 RESID 207 (E): N 123.543 123.543 127.467 -3.924 RESID 207 (E): HA 4.426 4.426 4.378 0.048 RESID 207 (E): CA 54.564 54.564 54.688 -0.124 RESID 207 (E): CB 29.469 29.469 29.285 0.184 RESID 207 (E): H 8.205 8.205 8.571 -0.366 RESID 210 (G): C 173.289 173.289 174.958 -1.669 RESID 210 (G): CA 45.022 45.022 45.986 -0.964 RESID 211 (A): N 125.193 125.193 125.203 -0.010 RESID 211 (A): HA 4.591 4.591 4.498 0.093 RESID 211 (A): CA 50.442 50.442 56.488 -6.046 RESID 211 (A): CB 18.119 18.119 16.732 1.387 RESID 211 (A): H 8.108 8.108 9.133 -1.025 RESID 219 (P): HA 4.438 4.438 4.579 -0.141 RESID 219 (P): C 176.795 176.795 176.943 -0.148 RESID 219 (P): CA 62.941 62.941 62.479 0.462 RESID 219 (P): CB 31.968 31.968 32.903 -0.935 RESID 220 (V): N 120.453 120.453 115.767 4.686 RESID 220 (V): HA 4.106 4.106 4.111 -0.005 RESID 220 (V): C 175.889 175.889 176.000 -0.111 RESID 220 (V): CA 62.035 62.035 62.576 -0.541 RESID 220 (V): CB 32.842 32.842 31.045 1.797 RESID 220 (V): H 8.188 8.188 8.160 0.028 RESID 221 (E): N 126.286 126.286 128.875 -2.589 RESID 221 (E): HA 4.624 4.624 4.386 0.238 RESID 221 (E): C 174.647 174.647 175.854 -1.207 RESID 221 (E): CA 54.194 54.194 57.862 -3.668 RESID 221 (E): CB 29.494 29.494 28.695 0.799 RESID 221 (E): H 8.473 8.473 8.784 -0.311 RESID 222 (P): HA 4.399 4.399 4.470 -0.071 RESID 222 (P): C 177.800 177.800 176.353 1.447 RESID 222 (P): CA 63.817 63.817 62.933 0.884 RESID 222 (P): CB 31.940 31.940 32.071 -0.131 RESID 223 (G): N 109.659 109.659 108.412 1.247 RESID 223 (G): C 174.876 174.876 173.834 1.042 RESID 223 (G): CA 45.329 45.329 44.501 0.828 RESID 223 (G): H 8.537 8.537 8.371 0.166 RESID 224 (G): N 108.910 108.910 107.642 1.268 RESID 224 (G): C 173.972 173.972 174.756 -0.784 RESID 224 (G): CA 45.186 45.186 44.930 0.256 RESID 224 (G): H 8.257 8.257 8.053 0.204 RESID 225 (L): N 121.779 121.779 124.127 -2.348 RESID 225 (L): HA 4.362 4.362 4.558 -0.196 RESID 225 (L): C 176.883 176.883 177.299 -0.416 RESID 225 (L): CA 54.765 54.765 55.256 -0.491 RESID 225 (L): CB 42.492 42.492 42.857 -0.365 RESID 225 (L): H 8.109 8.109 8.705 -0.596 N HA C CA CB H RESID 104 (P): ----- -0.198 0.687 0.868 -0.230 ----- RESID 105 (E): 1.046 -0.071 0.382 1.049 0.372 -0.050 RESID 106 (E): -1.711 -0.278 -0.840 2.010 2.171 0.853 RESID 107 (L): -0.947 0.378 -1.305 -1.043 0.946 0.226 RESID 108 (E): -3.733 -0.668 -1.007 -0.655 -0.228 -0.516 RESID 109 (L): -2.246 0.211 0.600 -1.155 0.099 -0.729 RESID 110 (A): -1.900 -0.196 -0.556 0.144 0.573 -0.249 RESID 111 (L): -4.409 -0.133 -0.293 0.218 1.818 -0.734 RESID 112 (Q): -1.118 0.110 0.043 0.503 1.745 0.233 RESID 113 (D): 2.852 0.015 -0.266 1.155 -0.596 0.827 RESID 114 (G): -3.319 ----- -0.634 0.532 ----- 0.311 RESID 115 (Q): -2.395 0.299 -0.309 -0.787 1.738 0.268 RESID 116 (R): -0.418 0.187 -0.122 0.138 0.169 0.113 RESID 117 (C): 0.009 0.113 -1.103 0.333 -0.246 -0.338 RESID 118 (V): 1.864 -0.191 0.238 1.508 0.468 -0.136 RESID 119 (R): 0.799 0.266 0.337 -1.004 -0.130 0.418 RESID 120 (A): -0.904 -0.287 1.819 1.047 -1.381 -0.194 RESID 121 (R): 1.572 -0.279 -0.813 0.596 -0.061 0.832 RESID 122 (L): -2.501 -0.081 -2.872 -0.403 0.181 -0.349 RESID 123 (S): -3.878 -0.066 0.538 0.734 -0.535 -0.210 RESID 124 (L): -2.384 0.122 0.039 -0.728 1.256 0.477 RESID 125 (T): -0.028 -0.335 -0.506 1.000 -0.325 -0.963 RESID 126 (E): -2.867 -0.665 0.041 0.427 0.349 -0.502 RESID 127 (G): 1.361 ----- 0.859 -0.098 ----- -0.071 RESID 128 (L): 2.158 -0.546 0.327 1.707 -1.196 -0.298 RESID 129 (S): -0.568 0.363 -0.579 -0.294 1.607 -0.065 RESID 130 (W): -1.507 0.295 -2.948 1.480 1.551 0.926 RESID 131 (G): 0.970 ----- -2.272 -0.062 ----- -0.287 RESID 132 (P): ----- -1.169 -0.056 -0.412 3.867 ----- RESID 133 (F): -5.305 0.234 -0.338 -0.861 -0.828 0.420 RESID 134 (Y): 3.150 0.147 -0.033 0.674 -0.072 0.059 RESID 135 (G): 1.760 ----- -0.203 -0.357 ----- 0.062 RESID 136 (S): -3.003 -0.429 -1.791 0.903 -0.817 0.110 RESID 137 (I): -3.384 0.235 0.290 -0.604 0.880 -0.246 RESID 138 (Q): -2.551 0.081 0.335 0.246 1.983 -0.198 RESID 139 (T): -1.102 0.156 -0.708 0.488 0.614 0.191 RESID 140 (R): -0.481 0.020 -0.449 -1.031 1.416 -0.269 RESID 141 (A): 7.515 0.337 0.504 -0.903 2.061 0.246 RESID 142 (L): 3.536 -0.203 0.948 -0.184 0.318 0.333 RESID 143 (S): 1.697 -0.036 0.794 0.017 0.747 0.641 RESID 144 (P): ----- -0.365 0.949 2.076 -0.713 ----- RESID 145 (E): 1.344 -0.201 -1.570 0.641 -0.632 0.107 RESID 146 (R): -0.936 0.066 -0.060 -1.260 -1.402 -0.238 RESID 149 (P): ----- -0.061 0.621 0.798 -0.168 ----- RESID 150 (G): -0.625 ----- -1.987 0.090 ----- 0.188 RESID 151 (P): ----- 0.033 1.522 -0.140 2.572 ----- RESID 152 (A): 2.118 -0.019 -0.402 0.962 -0.182 0.481 RESID 153 (V): -2.582 0.804 -0.044 -2.132 2.234 -0.138 RESID 154 (T): -6.701 -0.075 -0.792 -0.165 0.089 0.693 RESID 155 (L): 1.457 -0.573 -1.833 0.554 1.091 0.071 RESID 156 (M): 4.438 0.159 -0.834 0.871 0.312 -0.048 RESID 157 (V): -4.383 0.279 0.004 -0.399 2.331 -0.356 RESID 158 (D): 2.367 -0.008 -0.685 0.880 0.074 0.431 RESID 159 (E): -2.089 -0.234 -0.177 0.832 0.147 -0.100 RESID 160 (S): -0.405 -0.147 0.198 0.756 -0.329 -0.021 RESID 161 (C): 0.265 0.089 0.588 -0.546 -0.265 0.182 RESID 162 (W): 3.818 -0.150 0.157 0.819 0.142 -0.595 RESID 163 (L): -1.051 -0.094 1.223 0.258 0.968 -0.162 RESID 164 (R): -0.896 -0.379 -0.652 0.925 -0.619 -0.279 RESID 165 (M): -1.663 -0.168 0.423 -0.908 -1.035 0.367 RESID 166 (L): -3.193 -0.175 -0.416 0.218 0.322 -0.204 RESID 167 (P): ----- 0.057 -0.136 0.337 -0.232 ----- RESID 168 (Q): -1.305 0.592 1.693 -1.545 0.128 -0.057 RESID 169 (V): -3.803 0.234 1.536 -1.169 0.491 0.435 RESID 170 (L): -2.772 -0.026 1.921 -0.438 1.443 0.089 RESID 171 (T): -4.313 0.349 -1.124 -2.407 1.299 -0.452 RESID 172 (E): -4.223 -0.160 1.300 0.691 0.937 0.107 RESID 173 (E): -0.922 -0.108 -0.627 1.274 -0.493 0.176 RESID 174 (A): -3.296 -0.009 -0.143 -0.704 0.830 -0.069 RESID 175 (A): 3.031 -0.057 0.161 -0.144 1.875 -0.270 RESID 176 (N): -1.739 -0.256 2.378 -1.470 -3.160 -0.131 RESID 177 (S): -5.863 0.480 1.558 -0.203 -0.016 0.618 RESID 178 (E): -3.197 0.349 -0.597 0.032 0.644 0.887 RESID 179 (I): 0.226 0.617 -1.782 0.834 3.416 -0.536 RESID 180 (Y): -0.595 0.036 -1.059 -0.530 0.202 -0.638 RESID 181 (R): 1.296 -0.259 0.346 0.132 0.189 0.175 RESID 182 (K): 2.473 -0.028 0.362 0.462 0.515 0.059 RESID 183 (D): 2.214 -0.158 -0.194 0.608 -0.981 0.561 RESID 184 (D): 2.144 0.124 -0.069 0.039 -0.466 0.350 RESID 185 (A): 2.680 0.157 -1.625 -0.167 2.497 0.540 RESID 186 (L): -3.858 0.307 -0.536 -1.001 1.495 0.535 RESID 187 (W): -4.292 -0.380 -1.318 -0.431 -0.549 -0.688 RESID 188 (C): 0.410 0.122 -1.495 -0.464 -0.652 -0.221 RESID 189 (R): 3.862 0.403 -0.584 -0.816 1.053 1.076 RESID 190 (V): 2.028 -0.194 1.648 1.071 0.495 0.084 RESID 191 (T): -1.119 0.113 -0.080 -1.548 -0.637 0.374 RESID 192 (K): 0.197 0.111 -2.578 0.003 1.077 0.098 RESID 193 (V): -4.442 -0.370 0.471 0.771 -0.542 -0.339 RESID 194 (V): 1.152 -0.093 -0.731 0.483 -0.615 -0.446 RESID 195 (P): ----- -0.211 -0.647 0.019 -0.360 ----- RESID 196 (S): -2.310 -0.568 0.817 0.323 -0.320 0.072 RESID 197 (G): 1.570 ----- -0.212 0.294 ----- -0.447 RESID 198 (G): 1.014 ----- -0.982 0.843 ----- 0.849 RESID 199 (L): -0.803 0.067 0.286 0.360 -0.849 -0.362 RESID 200 (L): 2.849 0.056 0.184 1.133 -0.329 -0.512 RESID 201 (Y): 0.201 -0.102 0.450 0.499 1.092 0.533 RESID 202 (V): 4.605 0.304 -2.241 -0.818 2.737 0.202 RESID 203 (R): -1.600 0.375 0.611 -0.512 1.127 -0.691 RESID 204 (L): -0.468 0.057 -0.927 0.355 -2.586 -0.051 RESID 205 (V): 5.112 0.157 0.695 -1.108 -0.073 0.838 RESID 206 (T): -6.333 -0.090 0.714 0.021 0.586 -0.262 RESID 207 (E): -3.924 0.048 ----- -0.124 0.184 -0.366 RESID 210 (G): ----- ----- -1.669 -0.964 ----- ----- RESID 211 (A): -0.010 0.093 ----- -6.046 1.387 -1.025 RESID 219 (P): ----- -0.141 -0.148 0.462 -0.935 ----- RESID 220 (V): 4.686 -0.005 -0.111 -0.541 1.797 0.028 RESID 221 (E): -2.589 0.238 -1.207 -3.668 0.799 -0.311 RESID 222 (P): ----- -0.071 1.447 0.884 -0.131 ----- RESID 223 (G): 1.247 ----- 1.042 0.828 ----- 0.166 RESID 224 (G): 1.268 ----- -0.784 0.256 ----- 0.204 RESID 225 (L): -2.348 -0.196 -0.416 -0.491 -0.365 -0.596 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 102 Average Difference: 0.519 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 120 Average Difference: -0.000 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 110 Average Difference: 0.169 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 112 Average Difference: 0.008 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 102 Average Difference: -0.383 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 102 Average Difference: -0.023 +/- 0.443 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 120.024 1.665 RESID 101 (W): HA 4.939 4.939 4.747 0.192 RESID 101 (W): C 175.716 175.716 174.507 1.209 RESID 101 (W): CA 56.771 56.771 56.728 0.043 RESID 101 (W): CB 29.973 29.973 29.342 0.631 RESID 101 (W): H 8.581 8.581 8.335 0.246 RESID 104 (P): HA 4.226 4.226 4.484 -0.258 RESID 104 (P): C 177.413 177.413 176.587 0.826 RESID 104 (P): CA 62.522 62.522 61.403 1.119 RESID 104 (P): CB 32.719 32.719 32.522 0.197 RESID 105 (E): N 119.946 119.946 118.354 1.592 RESID 105 (E): HA 4.149 4.149 4.193 -0.044 RESID 105 (E): C 177.649 177.649 176.797 0.852 RESID 105 (E): CA 58.786 58.786 58.213 0.573 RESID 105 (E): CB 29.973 29.973 29.631 0.342 RESID 105 (E): H 8.673 8.673 8.678 -0.005 RESID 106 (E): N 116.207 116.207 117.705 -1.498 RESID 106 (E): HA 4.052 4.052 4.378 -0.326 RESID 106 (E): C 174.918 174.918 175.107 -0.189 RESID 106 (E): CA 59.459 59.459 57.134 2.325 RESID 106 (E): CB 32.021 32.021 29.988 2.033 RESID 106 (E): H 9.385 9.385 8.556 0.829 RESID 107 (L): N 117.569 117.569 117.234 0.335 RESID 107 (L): HA 5.163 5.163 4.950 0.213 RESID 107 (L): C 174.044 174.044 175.939 -1.895 RESID 107 (L): CA 52.618 52.618 53.575 -0.957 RESID 107 (L): CB 46.059 46.059 45.667 0.392 RESID 107 (L): H 7.713 7.713 7.317 0.396 RESID 108 (E): N 115.925 115.925 120.824 -4.899 RESID 108 (E): HA 4.045 4.045 4.664 -0.619 RESID 108 (E): C 173.046 173.046 173.991 -0.945 RESID 108 (E): CA 53.654 53.654 54.254 -0.600 RESID 108 (E): CB 32.770 32.770 33.809 -1.039 RESID 108 (E): H 8.756 8.756 8.540 0.216 RESID 109 (L): N 123.332 123.332 127.241 -3.909 RESID 109 (L): HA 4.394 4.394 4.245 0.149 RESID 109 (L): C 175.840 175.840 175.262 0.578 RESID 109 (L): CA 52.430 52.430 53.475 -1.046 RESID 109 (L): CB 41.969 41.969 40.646 1.323 RESID 109 (L): H 7.578 7.578 8.088 -0.510 RESID 110 (A): N 128.901 128.901 130.685 -1.784 RESID 110 (A): HA 4.503 4.503 4.652 -0.149 RESID 110 (A): C 175.118 175.118 175.527 -0.409 RESID 110 (A): CA 50.489 50.489 50.171 0.318 RESID 110 (A): CB 21.980 21.980 21.246 0.734 RESID 110 (A): H 8.682 8.682 9.064 -0.382 RESID 111 (L): N 121.899 121.899 125.621 -3.722 RESID 111 (L): HA 4.912 4.912 4.918 -0.006 RESID 111 (L): C 176.659 176.659 177.031 -0.372 RESID 111 (L): CA 53.987 53.987 53.809 0.178 RESID 111 (L): CB 44.021 44.021 41.902 2.119 RESID 111 (L): H 8.152 8.152 8.804 -0.652 RESID 112 (Q): N 124.125 124.125 126.286 -2.161 RESID 112 (Q): HA 4.516 4.516 4.395 0.121 RESID 112 (Q): C 175.433 175.433 175.588 -0.155 RESID 112 (Q): CA 55.219 55.219 54.937 0.282 RESID 112 (Q): CB 31.022 31.022 29.685 1.337 RESID 112 (Q): H 8.824 8.824 8.893 -0.069 RESID 113 (D): N 128.737 128.737 127.653 1.084 RESID 113 (D): HA 4.300 4.300 4.318 -0.018 RESID 113 (D): C 176.072 176.072 175.973 0.099 RESID 113 (D): CA 55.627 55.627 54.699 0.928 RESID 113 (D): CB 39.773 39.773 40.411 -0.638 RESID 113 (D): H 9.515 9.515 8.831 0.684 RESID 114 (G): N 103.271 103.271 103.602 -0.331 RESID 114 (G): C 173.692 173.692 173.725 -0.033 RESID 114 (G): CA 45.514 45.514 44.845 0.669 RESID 114 (G): H 8.530 8.530 8.109 0.421 RESID 115 (Q): N 119.635 119.635 121.605 -1.970 RESID 115 (Q): HA 4.649 4.649 4.298 0.351 RESID 115 (Q): C 175.094 175.094 175.163 -0.069 RESID 115 (Q): CA 53.785 53.785 55.017 -1.232 RESID 115 (Q): CB 31.045 31.045 29.907 1.138 RESID 115 (Q): H 7.842 7.842 7.789 0.053 RESID 116 (R): N 124.694 124.694 125.937 -1.243 RESID 116 (R): HA 4.718 4.718 4.302 0.416 RESID 116 (R): C 175.702 175.702 175.311 0.391 RESID 116 (R): CA 56.621 56.621 55.697 0.924 RESID 116 (R): CB 30.348 30.348 29.194 1.154 RESID 116 (R): H 8.727 8.727 8.559 0.168 RESID 117 (C): N 121.704 121.704 125.828 -4.124 RESID 117 (C): HA 4.950 4.950 4.581 0.369 RESID 117 (C): C 171.624 171.624 173.507 -1.883 RESID 117 (C): CA 56.249 56.249 56.845 -0.596 RESID 117 (C): CB 30.804 30.804 29.038 1.766 RESID 117 (C): H 8.893 8.893 9.002 -0.109 RESID 118 (V): N 120.210 120.210 127.239 -7.029 RESID 118 (V): HA 4.562 4.562 4.466 0.096 RESID 118 (V): C 174.374 174.374 174.727 -0.353 RESID 118 (V): CA 61.711 61.711 61.746 -0.035 RESID 118 (V): CB 33.294 33.294 31.463 1.831 RESID 118 (V): H 8.236 8.236 8.940 -0.704 RESID 119 (R): N 127.170 127.170 125.609 1.561 RESID 119 (R): HA 5.185 5.185 5.223 -0.038 RESID 119 (R): C 174.449 174.449 174.648 -0.199 RESID 119 (R): CA 53.298 53.298 52.668 0.630 RESID 119 (R): CB 35.028 35.028 33.938 1.090 RESID 119 (R): H 9.065 9.065 8.571 0.494 RESID 120 (A): N 125.495 125.495 124.670 0.825 RESID 120 (A): HA 4.552 4.552 4.611 -0.059 RESID 120 (A): C 178.901 178.901 177.741 1.160 RESID 120 (A): CA 52.523 52.523 51.937 0.586 RESID 120 (A): CB 18.751 18.751 20.450 -1.699 RESID 120 (A): H 8.799 8.799 9.048 -0.249 RESID 121 (R): N 125.858 125.858 123.043 2.815 RESID 121 (R): HA 4.170 4.170 4.499 -0.329 RESID 121 (R): C 175.255 175.255 176.573 -1.318 RESID 121 (R): CA 57.952 57.952 56.401 1.551 RESID 121 (R): CB 31.133 31.133 31.249 -0.116 RESID 121 (R): H 9.321 9.321 9.052 0.269 RESID 122 (L): N 118.332 118.332 119.420 -1.088 RESID 122 (L): HA 4.582 4.582 4.676 -0.094 RESID 122 (L): C 174.106 174.106 176.415 -2.309 RESID 122 (L): CA 53.163 53.163 53.354 -0.191 RESID 122 (L): CB 43.568 43.568 44.739 -1.171 RESID 122 (L): H 7.687 7.687 7.597 0.090 RESID 123 (S): N 112.317 112.317 117.201 -4.884 RESID 123 (S): HA 4.765 4.765 4.782 -0.017 RESID 123 (S): C 174.796 174.796 174.312 0.484 RESID 123 (S): CA 58.708 58.708 58.698 0.010 RESID 123 (S): CB 63.021 63.021 63.019 0.002 RESID 123 (S): H 8.177 8.177 8.587 -0.410 RESID 124 (L): N 125.721 125.721 128.261 -2.540 RESID 124 (L): HA 4.740 4.740 4.361 0.379 RESID 124 (L): C 176.310 176.310 176.512 -0.202 RESID 124 (L): CA 53.137 53.137 54.785 -1.649 RESID 124 (L): CB 43.051 43.051 41.671 1.380 RESID 124 (L): H 9.345 9.345 8.005 1.340 RESID 125 (T): N 113.632 113.632 113.782 -0.150 RESID 125 (T): HA 4.234 4.234 4.539 -0.305 RESID 125 (T): C 173.231 173.231 173.987 -0.756 RESID 125 (T): CA 60.434 60.434 60.240 0.194 RESID 125 (T): CB 70.534 70.534 70.140 0.394 RESID 125 (T): H 7.415 7.415 8.321 -0.906 RESID 126 (E): N 121.126 121.126 123.763 -2.637 RESID 126 (E): HA 3.449 3.449 4.140 -0.691 RESID 126 (E): C 177.541 177.541 177.320 0.221 RESID 126 (E): CA 58.258 58.258 56.914 1.344 RESID 126 (E): CB 29.257 29.257 28.863 0.394 RESID 126 (E): H 8.252 8.252 8.690 -0.438 RESID 127 (G): N 114.185 114.185 112.129 2.056 RESID 127 (G): C 174.618 174.618 173.936 0.682 RESID 127 (G): CA 44.839 44.839 44.762 0.077 RESID 127 (G): H 8.747 8.747 8.985 -0.238 RESID 128 (L): N 125.575 125.575 123.933 1.642 RESID 128 (L): HA 4.002 4.002 4.394 -0.392 RESID 128 (L): C 175.097 175.097 174.892 0.205 RESID 128 (L): CA 56.743 56.743 55.596 1.147 RESID 128 (L): CB 41.777 41.777 42.554 -0.777 RESID 128 (L): H 7.386 7.386 7.574 -0.188 RESID 129 (S): N 117.876 117.876 120.605 -2.729 RESID 129 (S): HA 5.632 5.632 5.343 0.289 RESID 129 (S): C 172.463 172.463 173.402 -0.939 RESID 129 (S): CA 56.679 56.679 57.435 -0.756 RESID 129 (S): CB 67.201 67.201 66.229 0.972 RESID 129 (S): H 7.844 7.844 8.043 -0.199 RESID 130 (W): N 121.053 121.053 124.279 -3.226 RESID 130 (W): HA 5.277 5.277 4.921 0.356 RESID 130 (W): C 173.949 173.949 177.068 -3.119 RESID 130 (W): CA 58.001 58.001 56.651 1.350 RESID 130 (W): CB 32.937 32.937 30.514 2.423 RESID 130 (W): H 9.715 9.715 8.996 0.719 RESID 131 (G): N 109.234 109.234 108.905 0.329 RESID 131 (G): C 169.780 169.780 172.335 -2.555 RESID 131 (G): CA 43.517 43.517 43.865 -0.348 RESID 131 (G): H 8.040 8.040 8.366 -0.326 RESID 132 (P): HA 2.708 2.708 3.584 -0.876 RESID 132 (P): C 175.245 175.245 175.179 0.066 RESID 132 (P): CA 60.742 60.742 62.025 -1.283 RESID 132 (P): CB 35.037 35.037 30.941 4.096 RESID 133 (F): N 118.611 118.611 123.295 -4.684 RESID 133 (F): HA 4.556 4.556 4.603 -0.047 RESID 133 (F): C 174.561 174.561 175.463 -0.902 RESID 133 (F): CA 55.647 55.647 56.797 -1.150 RESID 133 (F): CB 41.031 41.031 41.176 -0.145 RESID 133 (F): H 8.854 8.854 8.643 0.211 RESID 134 (Y): N 122.925 122.925 121.126 1.799 RESID 134 (Y): HA 4.753 4.753 4.557 0.196 RESID 134 (Y): C 175.261 175.261 176.009 -0.748 RESID 134 (Y): CA 58.290 58.290 58.711 -0.421 RESID 134 (Y): CB 38.154 38.154 38.989 -0.835 RESID 134 (Y): H 8.735 8.735 8.826 -0.091 RESID 135 (G): N 111.845 111.845 111.241 0.604 RESID 135 (G): C 171.876 171.876 172.646 -0.770 RESID 135 (G): CA 44.964 44.964 45.291 -0.327 RESID 135 (G): H 7.892 7.892 8.092 -0.200 RESID 136 (S): N 111.553 111.553 115.552 -3.999 RESID 136 (S): HA 4.603 4.603 4.874 -0.271 RESID 136 (S): C 171.887 171.887 173.479 -1.592 RESID 136 (S): CA 57.276 57.276 57.187 0.089 RESID 136 (S): CB 65.882 65.882 66.589 -0.707 RESID 136 (S): H 8.719 8.719 8.160 0.559 RESID 137 (I): N 122.010 122.010 125.837 -3.827 RESID 137 (I): HA 4.559 4.559 4.024 0.535 RESID 137 (I): C 175.751 175.751 174.092 1.659 RESID 137 (I): CA 60.788 60.788 61.570 -0.782 RESID 137 (I): CB 39.372 39.372 37.320 2.052 RESID 137 (I): H 8.609 8.609 8.782 -0.173 RESID 138 (Q): N 127.192 127.192 128.342 -1.150 RESID 138 (Q): HA 4.686 4.686 4.540 0.146 RESID 138 (Q): C 175.218 175.218 175.321 -0.103 RESID 138 (Q): CA 54.394 54.394 54.213 0.181 RESID 138 (Q): CB 31.463 31.463 30.474 0.989 RESID 138 (Q): H 8.897 8.897 8.501 0.396 RESID 139 (T): N 118.272 118.272 123.640 -5.368 RESID 139 (T): HA 4.822 4.822 4.218 0.604 RESID 139 (T): C 174.453 174.453 173.664 0.789 RESID 139 (T): CA 61.273 61.273 63.574 -2.301 RESID 139 (T): CB 69.879 69.879 68.836 1.043 RESID 139 (T): H 8.614 8.614 8.405 0.209 RESID 140 (R): N 125.609 125.609 124.433 1.176 RESID 140 (R): HA 4.368 4.368 4.616 -0.248 RESID 140 (R): C 175.791 175.791 174.904 0.887 RESID 140 (R): CA 56.130 56.130 53.913 2.217 RESID 140 (R): CB 31.394 31.394 31.799 -0.406 RESID 140 (R): H 8.427 8.427 8.206 0.221 RESID 141 (A): N 126.259 126.259 124.664 1.595 RESID 141 (A): HA 4.321 4.321 4.459 -0.138 RESID 141 (A): C 177.438 177.438 176.781 0.657 RESID 141 (A): CA 52.549 52.549 52.077 0.472 RESID 141 (A): CB 19.065 19.065 17.007 2.058 RESID 141 (A): H 8.514 8.514 8.681 -0.167 RESID 142 (L): N 121.708 121.708 120.532 1.176 RESID 142 (L): HA 4.366 4.366 4.848 -0.482 RESID 142 (L): C 177.090 177.090 174.723 2.367 RESID 142 (L): CA 54.990 54.990 54.895 0.095 RESID 142 (L): CB 42.582 42.582 43.933 -1.351 RESID 142 (L): H 8.197 8.197 7.638 0.559 RESID 143 (S): N 118.236 118.236 114.919 3.317 RESID 143 (S): HA 4.845 4.845 4.992 -0.147 RESID 143 (S): C 173.493 173.493 173.449 0.044 RESID 143 (S): CA 55.931 55.931 55.820 0.111 RESID 143 (S): CB 64.046 64.046 64.288 -0.242 RESID 143 (S): H 8.418 8.418 8.502 -0.084 RESID 144 (P): HA 4.425 4.425 4.858 -0.433 RESID 144 (P): C 177.228 177.228 177.799 -0.571 RESID 144 (P): CA 64.026 64.026 64.351 -0.325 RESID 144 (P): CB 32.005 32.005 31.921 0.084 RESID 145 (E): N 118.249 118.249 117.288 0.961 RESID 145 (E): HA 4.264 4.264 4.317 -0.053 RESID 145 (E): C 176.258 176.258 177.279 -1.021 RESID 145 (E): CA 57.105 57.105 57.837 -0.732 RESID 145 (E): CB 29.558 29.558 29.181 0.377 RESID 145 (E): H 8.479 8.479 8.984 -0.505 RESID 146 (R): N 119.556 119.556 116.206 3.350 RESID 146 (R): HA 4.357 4.357 4.449 -0.092 RESID 146 (R): C 175.537 175.537 177.581 -2.044 RESID 146 (R): CA 55.963 55.963 56.251 -0.288 RESID 146 (R): CB 29.289 29.289 31.165 -1.875 RESID 146 (R): H 7.814 7.814 7.811 0.003 RESID 149 (P): HA 4.467 4.467 5.031 -0.564 RESID 149 (P): C 177.074 177.074 176.493 0.581 RESID 149 (P): CA 63.412 63.412 62.224 1.188 RESID 149 (P): CB 32.238 32.238 30.639 1.599 RESID 150 (G): N 108.783 108.783 110.141 -1.358 RESID 150 (G): C 171.221 171.221 171.527 -0.306 RESID 150 (G): CA 44.560 44.560 44.775 -0.215 RESID 150 (G): H 8.139 8.139 8.009 0.130 RESID 151 (P): HA 4.481 4.481 4.539 -0.058 RESID 151 (P): C 176.909 176.909 175.311 1.598 RESID 151 (P): CA 62.663 62.663 62.921 -0.258 RESID 151 (P): CB 32.428 32.428 30.343 2.086 RESID 152 (A): N 124.176 124.176 126.331 -2.155 RESID 152 (A): HA 4.250 4.250 4.441 -0.191 RESID 152 (A): C 177.242 177.242 177.142 0.100 RESID 152 (A): CA 53.534 53.534 52.566 0.969 RESID 152 (A): CB 19.332 19.332 19.863 -0.531 RESID 152 (A): H 8.638 8.638 8.130 0.508 RESID 153 (V): N 116.171 116.171 119.547 -3.376 RESID 153 (V): HA 4.906 4.906 4.019 0.887 RESID 153 (V): C 175.243 175.243 175.490 -0.247 RESID 153 (V): CA 60.323 60.323 63.412 -3.089 RESID 153 (V): CB 34.073 34.073 32.142 1.931 RESID 153 (V): H 7.655 7.655 7.968 -0.313 RESID 154 (T): N 117.976 117.976 122.361 -4.385 RESID 154 (T): HA 4.547 4.547 4.477 0.070 RESID 154 (T): C 172.201 172.201 172.270 -0.069 RESID 154 (T): CA 60.572 60.572 61.014 -0.443 RESID 154 (T): CB 71.880 71.880 70.875 1.005 RESID 154 (T): H 8.834 8.834 7.835 0.999 RESID 155 (L): N 125.573 125.573 120.823 4.750 RESID 155 (L): HA 4.435 4.435 5.104 -0.669 RESID 155 (L): C 174.919 174.919 176.394 -1.475 RESID 155 (L): CA 54.200 54.200 53.826 0.374 RESID 155 (L): CB 43.344 43.344 42.323 1.021 RESID 155 (L): H 8.725 8.725 8.484 0.241 RESID 156 (M): N 129.631 129.631 125.007 4.624 RESID 156 (M): HA 4.831 4.831 4.701 0.130 RESID 156 (M): C 174.332 174.332 174.657 -0.325 RESID 156 (M): CA 54.277 54.277 55.265 -0.988 RESID 156 (M): CB 30.842 30.842 31.642 -0.800 RESID 156 (M): H 9.046 9.046 9.027 0.019 RESID 157 (V): N 114.943 114.943 119.630 -4.687 RESID 157 (V): HA 4.781 4.781 4.550 0.231 RESID 157 (V): C 175.150 175.150 174.643 0.507 RESID 157 (V): CA 58.419 58.419 58.962 -0.543 RESID 157 (V): CB 36.266 36.266 34.573 1.693 RESID 157 (V): H 7.392 7.392 7.537 -0.145 RESID 158 (D): N 121.797 121.797 119.930 1.867 RESID 158 (D): HA 4.490 4.490 4.570 -0.080 RESID 158 (D): C 177.393 177.393 177.746 -0.353 RESID 158 (D): CA 55.171 55.171 53.680 1.491 RESID 158 (D): CB 42.484 42.484 42.256 0.228 RESID 158 (D): H 8.917 8.917 8.594 0.324 RESID 159 (E): N 122.457 122.457 122.750 -0.293 RESID 159 (E): HA 3.867 3.867 4.061 -0.194 RESID 159 (E): C 177.007 177.007 177.163 -0.156 RESID 159 (E): CA 59.472 59.472 58.448 1.024 RESID 159 (E): CB 29.512 29.512 29.654 -0.142 RESID 159 (E): H 8.778 8.778 8.804 -0.026 RESID 160 (S): N 111.958 111.958 114.128 -2.170 RESID 160 (S): HA 4.369 4.369 4.523 -0.154 RESID 160 (S): C 174.257 174.257 173.691 0.566 RESID 160 (S): CA 58.486 58.486 58.142 0.344 RESID 160 (S): CB 63.796 63.796 63.110 0.686 RESID 160 (S): H 8.346 8.346 8.610 -0.264 RESID 161 (C): N 124.230 124.230 123.442 0.788 RESID 161 (C): HA 4.325 4.325 4.448 -0.123 RESID 161 (C): C 177.266 177.266 175.851 1.415 RESID 161 (C): CA 59.255 59.255 58.494 0.761 RESID 161 (C): CB 27.776 27.776 28.456 -0.680 RESID 161 (C): H 7.860 7.860 7.755 0.105 RESID 162 (W): N 132.216 132.216 128.374 3.842 RESID 162 (W): HA 4.261 4.261 4.350 -0.089 RESID 162 (W): C 176.655 176.655 176.129 0.526 RESID 162 (W): CA 59.570 59.570 58.311 1.259 RESID 162 (W): CB 27.763 27.763 27.319 0.444 RESID 162 (W): H 8.297 8.297 8.884 -0.587 RESID 163 (L): N 118.647 118.647 119.453 -0.806 RESID 163 (L): HA 3.156 3.156 3.213 -0.057 RESID 163 (L): C 179.052 179.052 177.794 1.258 RESID 163 (L): CA 56.800 56.800 56.300 0.500 RESID 163 (L): CB 41.697 41.697 40.487 1.210 RESID 163 (L): H 6.557 6.557 6.701 -0.144 RESID 164 (R): N 114.192 114.192 114.571 -0.379 RESID 164 (R): HA 3.842 3.842 4.292 -0.450 RESID 164 (R): C 176.507 176.507 176.767 -0.260 RESID 164 (R): CA 58.043 58.043 56.599 1.444 RESID 164 (R): CB 30.289 30.289 30.453 -0.164 RESID 164 (R): H 7.380 7.380 7.432 -0.052 RESID 165 (M): N 115.197 115.197 118.030 -2.833 RESID 165 (M): HA 4.394 4.394 4.460 -0.066 RESID 165 (M): C 176.330 176.330 176.600 -0.270 RESID 165 (M): CA 55.206 55.206 55.865 -0.659 RESID 165 (M): CB 33.038 33.038 32.889 0.149 RESID 165 (M): H 7.893 7.893 7.745 0.148 RESID 166 (L): N 118.629 118.629 120.916 -2.287 RESID 166 (L): HA 4.432 4.432 4.554 -0.122 RESID 166 (L): C 174.419 174.419 174.869 -0.450 RESID 166 (L): CA 52.573 52.573 52.812 -0.239 RESID 166 (L): CB 42.127 42.127 41.429 0.697 RESID 166 (L): H 6.970 6.970 7.445 -0.475 RESID 167 (P): HA 4.540 4.540 4.425 0.115 RESID 167 (P): C 175.900 175.900 176.056 -0.156 RESID 167 (P): CA 63.100 63.100 62.826 0.274 RESID 167 (P): CB 31.647 31.647 31.975 -0.328 RESID 168 (Q): N 122.538 122.538 123.603 -1.065 RESID 168 (Q): HA 5.512 5.512 5.232 0.280 RESID 168 (Q): C 177.666 177.666 175.534 2.132 RESID 168 (Q): CA 54.104 54.104 55.285 -1.181 RESID 168 (Q): CB 29.767 29.767 30.559 -0.792 RESID 168 (Q): H 8.520 8.520 8.451 0.069 RESID 169 (V): N 116.078 116.078 119.321 -3.243 RESID 169 (V): HA 4.859 4.859 4.589 0.270 RESID 169 (V): C 176.343 176.343 174.994 1.349 RESID 169 (V): CA 58.940 58.940 59.663 -0.723 RESID 169 (V): CB 34.611 34.611 34.912 -0.301 RESID 169 (V): H 9.070 9.070 9.088 -0.018 RESID 170 (L): N 118.127 118.127 120.631 -2.504 RESID 170 (L): HA 4.592 4.592 4.556 0.036 RESID 170 (L): C 178.106 178.106 177.014 1.092 RESID 170 (L): CA 55.888 55.888 55.276 0.612 RESID 170 (L): CB 43.934 43.934 42.099 1.835 RESID 170 (L): H 8.616 8.616 8.696 -0.080 RESID 171 (T): N 106.822 106.822 110.314 -3.492 RESID 171 (T): HA 4.795 4.795 4.426 0.369 RESID 171 (T): C 174.293 174.293 174.381 -0.088 RESID 171 (T): CA 58.935 58.935 61.398 -2.463 RESID 171 (T): CB 71.215 71.215 70.031 1.184 RESID 171 (T): H 7.224 7.224 7.643 -0.419 RESID 172 (E): N 121.961 121.961 120.904 1.057 RESID 172 (E): HA 3.836 3.836 4.232 -0.396 RESID 172 (E): C 178.898 178.898 178.390 0.508 RESID 172 (E): CA 59.547 59.547 57.817 1.730 RESID 172 (E): CB 29.759 29.759 29.438 0.321 RESID 172 (E): H 9.059 9.059 8.633 0.426 RESID 173 (E): N 117.271 117.271 120.771 -3.500 RESID 173 (E): HA 3.977 3.977 4.039 -0.062 RESID 173 (E): C 177.243 177.243 176.890 0.353 RESID 173 (E): CA 59.538 59.538 58.795 0.743 RESID 173 (E): CB 29.077 29.077 29.342 -0.265 RESID 173 (E): H 8.683 8.683 8.571 0.112 RESID 174 (A): N 118.548 118.548 118.986 -0.438 RESID 174 (A): HA 4.151 4.151 4.177 -0.026 RESID 174 (A): C 177.191 177.191 176.412 0.779 RESID 174 (A): CA 52.406 52.406 52.170 0.236 RESID 174 (A): CB 19.554 19.554 19.113 0.441 RESID 174 (A): H 7.246 7.246 8.080 -0.834 RESID 175 (A): N 121.587 121.587 119.639 1.948 RESID 175 (A): HA 4.277 4.277 4.752 -0.475 RESID 175 (A): C 176.928 176.928 176.794 0.134 RESID 175 (A): CA 51.969 51.969 51.034 0.935 RESID 175 (A): CB 21.709 21.709 19.655 2.054 RESID 175 (A): H 7.251 7.251 7.174 0.077 RESID 176 (N): N 115.090 115.090 121.233 -6.143 RESID 176 (N): HA 4.831 4.831 4.928 -0.097 RESID 176 (N): C 176.966 176.966 174.993 1.973 RESID 176 (N): CA 51.821 51.821 54.130 -2.309 RESID 176 (N): CB 38.915 38.915 40.368 -1.453 RESID 176 (N): H 8.906 8.906 8.416 0.490 RESID 177 (S): N 108.922 108.922 113.977 -5.055 RESID 177 (S): HA 5.768 5.768 5.499 0.269 RESID 177 (S): C 174.000 174.000 172.782 1.218 RESID 177 (S): CA 57.727 57.727 57.584 0.143 RESID 177 (S): CB 66.424 66.424 66.858 -0.434 RESID 177 (S): H 8.233 8.233 7.600 0.633 RESID 178 (E): N 119.202 119.202 120.646 -1.444 RESID 178 (E): HA 5.781 5.781 5.414 0.367 RESID 178 (E): C 174.864 174.864 174.833 0.031 RESID 178 (E): CA 54.313 54.313 54.729 -0.416 RESID 178 (E): CB 33.502 33.502 33.864 -0.362 RESID 178 (E): H 9.621 9.621 8.916 0.705 RESID 179 (I): N 122.055 122.055 120.409 1.646 RESID 179 (I): HA 5.569 5.569 5.231 0.338 RESID 179 (I): C 173.122 173.122 174.984 -1.862 RESID 179 (I): CA 59.640 59.640 58.581 1.059 RESID 179 (I): CB 40.847 40.847 38.591 2.256 RESID 179 (I): H 8.330 8.330 9.104 -0.774 RESID 180 (Y): N 122.320 122.320 125.073 -2.753 RESID 180 (Y): HA 5.146 5.146 5.167 -0.021 RESID 180 (Y): C 171.960 171.960 173.097 -1.137 RESID 180 (Y): CA 54.643 54.643 55.423 -0.780 RESID 180 (Y): CB 41.379 41.379 41.223 0.156 RESID 180 (Y): H 8.485 8.485 8.965 -0.480 RESID 181 (R): N 121.212 121.212 122.707 -1.495 RESID 181 (R): HA 5.237 5.237 5.530 -0.293 RESID 181 (R): C 176.254 176.254 175.841 0.413 RESID 181 (R): CA 54.638 54.638 54.665 -0.027 RESID 181 (R): CB 32.537 32.537 32.703 -0.166 RESID 181 (R): H 8.982 8.982 8.872 0.110 RESID 182 (K): N 127.593 127.593 125.556 2.037 RESID 182 (K): HA 4.527 4.527 4.582 -0.055 RESID 182 (K): C 175.574 175.574 175.196 0.378 RESID 182 (K): CA 56.775 56.775 55.985 0.790 RESID 182 (K): CB 35.250 35.250 34.846 0.404 RESID 182 (K): H 9.295 9.295 9.207 0.088 RESID 183 (D): N 127.652 127.652 125.280 2.372 RESID 183 (D): HA 4.284 4.284 4.402 -0.118 RESID 183 (D): C 175.070 175.070 175.486 -0.416 RESID 183 (D): CA 56.480 56.480 55.909 0.571 RESID 183 (D): CB 39.068 39.068 39.621 -0.553 RESID 183 (D): H 9.479 9.479 8.958 0.521 RESID 184 (D): N 115.373 115.373 113.212 2.161 RESID 184 (D): HA 4.449 4.449 4.328 0.121 RESID 184 (D): C 174.163 174.163 174.524 -0.361 RESID 184 (D): CA 55.076 55.076 54.831 0.245 RESID 184 (D): CB 40.167 40.167 40.613 -0.446 RESID 184 (D): H 8.835 8.835 8.482 0.353 RESID 185 (A): N 121.204 121.204 119.586 1.618 RESID 185 (A): HA 4.736 4.736 4.328 0.408 RESID 185 (A): C 174.769 174.769 176.318 -1.549 RESID 185 (A): CA 50.953 50.953 51.334 -0.381 RESID 185 (A): CB 23.287 23.287 20.963 2.324 RESID 185 (A): H 7.907 7.907 7.518 0.389 RESID 186 (L): N 116.380 116.380 120.456 -4.076 RESID 186 (L): HA 5.202 5.202 4.730 0.472 RESID 186 (L): C 175.730 175.730 176.141 -0.411 RESID 186 (L): CA 53.001 53.001 53.977 -0.977 RESID 186 (L): CB 44.217 44.217 42.792 1.425 RESID 186 (L): H 8.700 8.700 8.461 0.239 RESID 187 (W): N 119.386 119.386 123.707 -4.321 RESID 187 (W): HA 4.899 4.899 5.058 -0.159 RESID 187 (W): C 173.711 173.711 174.797 -1.086 RESID 187 (W): CA 55.619 55.619 56.069 -0.450 RESID 187 (W): CB 32.305 32.305 31.337 0.968 RESID 187 (W): H 8.502 8.502 9.178 -0.676 RESID 188 (C): N 120.281 120.281 126.335 -6.054 RESID 188 (C): HA 5.980 5.980 5.730 0.250 RESID 188 (C): C 173.044 173.044 174.377 -1.333 RESID 188 (C): CA 55.965 55.965 57.651 -1.685 RESID 188 (C): CB 30.255 30.255 29.240 1.015 RESID 188 (C): H 9.296 9.296 9.648 -0.352 RESID 189 (R): N 127.412 127.412 128.176 -0.764 RESID 189 (R): HA 5.763 5.763 5.235 0.528 RESID 189 (R): C 174.909 174.909 174.898 0.011 RESID 189 (R): CA 53.595 53.595 54.215 -0.620 RESID 189 (R): CB 35.422 35.422 32.960 2.462 RESID 189 (R): H 9.656 9.656 8.959 0.697 RESID 190 (V): N 126.214 126.214 123.768 2.446 RESID 190 (V): HA 4.385 4.385 4.528 -0.143 RESID 190 (V): C 178.228 178.228 176.237 1.991 RESID 190 (V): CA 63.620 63.620 62.788 0.832 RESID 190 (V): CB 32.536 32.536 31.278 1.258 RESID 190 (V): H 9.007 9.007 9.030 -0.023 RESID 191 (T): N 120.028 120.028 123.407 -3.379 RESID 191 (T): HA 4.405 4.405 4.272 0.133 RESID 191 (T): C 174.280 174.280 174.401 -0.121 RESID 191 (T): CA 62.039 62.039 64.037 -1.998 RESID 191 (T): CB 68.849 68.849 68.709 0.140 RESID 191 (T): H 8.978 8.978 8.551 0.427 RESID 192 (K): N 121.245 121.245 119.143 2.102 RESID 192 (K): HA 4.611 4.611 4.537 0.074 RESID 192 (K): C 172.664 172.664 175.191 -2.527 RESID 192 (K): CA 54.687 54.687 54.487 0.200 RESID 192 (K): CB 36.283 36.283 35.025 1.258 RESID 192 (K): H 7.601 7.601 7.442 0.159 RESID 193 (V): N 116.146 116.146 120.581 -4.435 RESID 193 (V): HA 4.072 4.072 4.691 -0.619 RESID 193 (V): C 177.044 177.044 176.821 0.223 RESID 193 (V): CA 63.908 63.908 63.467 0.441 RESID 193 (V): CB 31.718 31.718 31.999 -0.281 RESID 193 (V): H 8.041 8.041 8.404 -0.363 RESID 194 (V): N 129.003 129.003 128.888 0.115 RESID 194 (V): HA 4.651 4.651 4.748 -0.097 RESID 194 (V): C 173.263 173.263 173.564 -0.301 RESID 194 (V): CA 58.747 58.747 58.090 0.657 RESID 194 (V): CB 34.609 34.609 35.544 -0.935 RESID 194 (V): H 8.061 8.061 8.332 -0.271 RESID 195 (P): HA 4.498 4.498 4.559 -0.061 RESID 195 (P): C 175.914 175.914 176.597 -0.683 RESID 195 (P): CA 61.990 61.990 62.541 -0.551 RESID 195 (P): CB 32.148 32.148 32.421 -0.273 RESID 196 (S): N 114.004 114.004 117.346 -3.342 RESID 196 (S): HA 3.441 3.441 4.074 -0.633 RESID 196 (S): C 176.302 176.302 175.329 0.973 RESID 196 (S): CA 60.396 60.396 59.910 0.486 RESID 196 (S): CB 62.734 62.734 61.803 0.931 RESID 196 (S): H 8.192 8.192 8.228 -0.036 RESID 197 (G): N 116.467 116.467 113.266 3.201 RESID 197 (G): C 174.257 174.257 174.505 -0.248 RESID 197 (G): CA 45.198 45.198 45.091 0.107 RESID 197 (G): H 8.741 8.741 8.701 0.040 RESID 198 (G): N 109.849 109.849 109.224 0.625 RESID 198 (G): C 172.252 172.252 172.829 -0.577 RESID 198 (G): CA 44.867 44.867 44.666 0.201 RESID 198 (G): H 8.863 8.863 7.991 0.872 RESID 199 (L): N 121.635 121.635 122.510 -0.875 RESID 199 (L): HA 4.696 4.696 5.191 -0.495 RESID 199 (L): C 177.634 177.634 177.195 0.439 RESID 199 (L): CA 55.030 55.030 54.431 0.599 RESID 199 (L): CB 42.253 42.253 43.726 -1.473 RESID 199 (L): H 8.058 8.058 8.363 -0.305 RESID 200 (L): N 121.810 121.810 117.406 4.404 RESID 200 (L): HA 4.930 4.930 4.925 0.005 RESID 200 (L): C 175.286 175.286 174.676 0.610 RESID 200 (L): CA 54.772 54.772 53.963 0.809 RESID 200 (L): CB 44.270 44.270 44.827 -0.557 RESID 200 (L): H 7.405 7.405 7.841 -0.436 RESID 201 (Y): N 119.080 119.080 117.825 1.255 RESID 201 (Y): HA 4.757 4.757 4.910 -0.153 RESID 201 (Y): C 175.450 175.450 174.812 0.638 RESID 201 (Y): CA 57.667 57.667 56.732 0.935 RESID 201 (Y): CB 42.420 42.420 41.112 1.308 RESID 201 (Y): H 9.097 9.097 8.020 1.077 RESID 202 (V): N 126.404 126.404 119.924 6.480 RESID 202 (V): HA 5.288 5.288 5.279 0.009 RESID 202 (V): C 172.002 172.002 174.396 -2.394 RESID 202 (V): CA 58.901 58.901 59.045 -0.144 RESID 202 (V): CB 36.842 36.842 34.447 2.395 RESID 202 (V): H 9.190 9.190 8.979 0.211 RESID 203 (R): N 126.705 126.705 128.837 -2.132 RESID 203 (R): HA 5.182 5.182 5.409 -0.227 RESID 203 (R): C 175.399 175.399 174.814 0.585 RESID 203 (R): CA 53.671 53.671 54.078 -0.407 RESID 203 (R): CB 34.863 34.863 33.494 1.369 RESID 203 (R): H 8.172 8.172 8.801 -0.629 RESID 204 (L): N 124.736 124.736 125.807 -1.071 RESID 204 (L): HA 4.597 4.597 4.762 -0.165 RESID 204 (L): C 175.703 175.703 176.958 -1.255 RESID 204 (L): CA 54.272 54.272 53.104 1.168 RESID 204 (L): CB 40.785 40.785 42.000 -1.215 RESID 204 (L): H 8.779 8.779 7.949 0.830 RESID 205 (V): N 126.242 126.242 125.204 1.038 RESID 205 (V): HA 4.100 4.100 3.914 0.186 RESID 205 (V): C 175.724 175.724 175.819 -0.095 RESID 205 (V): CA 63.105 63.105 63.423 -0.319 RESID 205 (V): CB 32.380 32.380 32.779 -0.399 RESID 205 (V): H 8.847 8.847 8.220 0.627 RESID 206 (T): N 117.425 117.425 121.698 -4.273 RESID 206 (T): HA 4.357 4.357 4.535 -0.178 RESID 206 (T): C 174.554 174.554 174.284 0.270 RESID 206 (T): CA 61.378 61.378 60.986 0.392 RESID 206 (T): CB 69.877 69.877 69.236 0.641 RESID 206 (T): H 8.152 8.152 8.170 -0.018 RESID 207 (E): N 123.543 123.543 126.706 -3.163 RESID 207 (E): HA 4.426 4.426 4.535 -0.109 RESID 207 (E): CA 54.564 54.564 53.964 0.600 RESID 207 (E): CB 29.469 29.469 28.719 0.750 RESID 207 (E): H 8.205 8.205 8.537 -0.332 RESID 210 (G): C 173.289 173.289 173.038 0.251 RESID 210 (G): CA 45.022 45.022 45.535 -0.513 RESID 211 (A): N 125.193 125.193 122.296 2.897 RESID 211 (A): HA 4.591 4.591 4.465 0.126 RESID 211 (A): CA 50.442 50.442 49.665 0.777 RESID 211 (A): CB 18.119 18.119 19.476 -1.357 RESID 211 (A): H 8.108 8.108 7.262 0.846 RESID 219 (P): HA 4.438 4.438 4.515 -0.077 RESID 219 (P): C 176.795 176.795 176.494 0.301 RESID 219 (P): CA 62.941 62.941 62.537 0.404 RESID 219 (P): CB 31.968 31.968 32.349 -0.381 RESID 220 (V): N 120.453 120.453 125.166 -4.713 RESID 220 (V): HA 4.106 4.106 4.019 0.087 RESID 220 (V): C 175.889 175.889 175.617 0.272 RESID 220 (V): CA 62.035 62.035 62.725 -0.690 RESID 220 (V): CB 32.842 32.842 30.968 1.874 RESID 220 (V): H 8.188 8.188 8.399 -0.211 RESID 221 (E): N 126.286 126.286 128.937 -2.651 RESID 221 (E): HA 4.624 4.624 4.551 0.073 RESID 221 (E): C 174.647 174.647 175.172 -0.525 RESID 221 (E): CA 54.194 54.194 53.862 0.332 RESID 221 (E): CB 29.494 29.494 30.074 -0.580 RESID 221 (E): H 8.473 8.473 8.017 0.456 RESID 222 (P): HA 4.399 4.399 4.417 -0.018 RESID 222 (P): C 177.800 177.800 177.479 0.321 RESID 222 (P): CA 63.817 63.817 62.991 0.826 RESID 222 (P): CB 31.940 31.940 32.435 -0.495 RESID 223 (G): N 109.659 109.659 108.807 0.852 RESID 223 (G): C 174.876 174.876 174.331 0.545 RESID 223 (G): CA 45.329 45.329 44.591 0.738 RESID 223 (G): H 8.537 8.537 8.337 0.200 RESID 224 (G): N 108.910 108.910 108.361 0.549 RESID 224 (G): C 173.972 173.972 172.209 1.763 RESID 224 (G): CA 45.186 45.186 44.692 0.494 RESID 224 (G): H 8.257 8.257 7.878 0.379 RESID 225 (L): N 121.779 121.779 117.666 4.113 RESID 225 (L): HA 4.362 4.362 4.800 -0.438 RESID 225 (L): C 176.883 176.883 175.779 1.104 RESID 225 (L): CA 54.765 54.765 54.065 0.700 RESID 225 (L): CB 42.492 42.492 42.598 -0.106 RESID 225 (L): H 8.109 8.109 8.223 -0.114 N HA C CA CB H RESID 104 (P): ----- -0.258 0.826 1.119 0.197 ----- RESID 105 (E): 1.592 -0.044 0.852 0.573 0.342 -0.005 RESID 106 (E): -1.498 -0.326 -0.189 2.325 2.033 0.829 RESID 107 (L): 0.335 0.213 -1.895 -0.957 0.392 0.396 RESID 108 (E): -4.899 -0.619 -0.945 -0.600 -1.039 0.216 RESID 109 (L): -3.909 0.149 0.578 -1.046 1.323 -0.510 RESID 110 (A): -1.784 -0.149 -0.409 0.318 0.734 -0.382 RESID 111 (L): -3.722 -0.006 -0.372 0.178 2.119 -0.652 RESID 112 (Q): -2.161 0.121 -0.155 0.282 1.337 -0.069 RESID 113 (D): 1.084 -0.018 0.099 0.928 -0.638 0.684 RESID 114 (G): -0.331 ----- -0.033 0.669 ----- 0.421 RESID 115 (Q): -1.970 0.351 -0.069 -1.232 1.138 0.053 RESID 116 (R): -1.243 0.416 0.391 0.924 1.154 0.168 RESID 117 (C): -4.124 0.369 -1.883 -0.596 1.766 -0.109 RESID 118 (V): -7.029 0.096 -0.353 -0.035 1.831 -0.704 RESID 119 (R): 1.561 -0.038 -0.199 0.630 1.090 0.494 RESID 120 (A): 0.825 -0.059 1.160 0.586 -1.699 -0.249 RESID 121 (R): 2.815 -0.329 -1.318 1.551 -0.116 0.269 RESID 122 (L): -1.088 -0.094 -2.309 -0.191 -1.171 0.090 RESID 123 (S): -4.884 -0.017 0.484 0.010 0.002 -0.410 RESID 124 (L): -2.540 0.379 -0.202 -1.649 1.380 1.340 RESID 125 (T): -0.150 -0.305 -0.756 0.194 0.394 -0.906 RESID 126 (E): -2.637 -0.691 0.221 1.344 0.394 -0.438 RESID 127 (G): 2.056 ----- 0.682 0.077 ----- -0.238 RESID 128 (L): 1.642 -0.392 0.205 1.147 -0.777 -0.188 RESID 129 (S): -2.729 0.289 -0.939 -0.756 0.972 -0.199 RESID 130 (W): -3.226 0.356 -3.119 1.350 2.423 0.719 RESID 131 (G): 0.329 ----- -2.555 -0.348 ----- -0.326 RESID 132 (P): ----- -0.876 0.066 -1.283 4.096 ----- RESID 133 (F): -4.684 -0.047 -0.902 -1.150 -0.145 0.211 RESID 134 (Y): 1.799 0.196 -0.748 -0.421 -0.835 -0.091 RESID 135 (G): 0.604 ----- -0.770 -0.327 ----- -0.200 RESID 136 (S): -3.999 -0.271 -1.592 0.089 -0.707 0.559 RESID 137 (I): -3.827 0.535 1.659 -0.782 2.052 -0.173 RESID 138 (Q): -1.150 0.146 -0.103 0.181 0.989 0.396 RESID 139 (T): -5.368 0.604 0.789 -2.301 1.043 0.209 RESID 140 (R): 1.176 -0.248 0.887 2.217 -0.406 0.221 RESID 141 (A): 1.595 -0.138 0.657 0.472 2.058 -0.167 RESID 142 (L): 1.176 -0.482 2.367 0.095 -1.351 0.559 RESID 143 (S): 3.317 -0.147 0.044 0.111 -0.242 -0.084 RESID 144 (P): ----- -0.433 -0.571 -0.325 0.084 ----- RESID 145 (E): 0.961 -0.053 -1.021 -0.732 0.377 -0.505 RESID 146 (R): 3.350 -0.092 -2.044 -0.288 -1.875 0.003 RESID 149 (P): ----- -0.564 0.581 1.188 1.599 ----- RESID 150 (G): -1.358 ----- -0.306 -0.215 ----- 0.130 RESID 151 (P): ----- -0.058 1.598 -0.258 2.086 ----- RESID 152 (A): -2.155 -0.191 0.100 0.969 -0.531 0.508 RESID 153 (V): -3.376 0.887 -0.247 -3.089 1.931 -0.313 RESID 154 (T): -4.385 0.070 -0.069 -0.443 1.005 0.999 RESID 155 (L): 4.750 -0.669 -1.475 0.374 1.021 0.241 RESID 156 (M): 4.624 0.130 -0.325 -0.988 -0.800 0.019 RESID 157 (V): -4.687 0.231 0.507 -0.543 1.693 -0.145 RESID 158 (D): 1.867 -0.080 -0.353 1.491 0.228 0.324 RESID 159 (E): -0.293 -0.194 -0.156 1.024 -0.142 -0.026 RESID 160 (S): -2.170 -0.154 0.566 0.344 0.686 -0.264 RESID 161 (C): 0.788 -0.123 1.415 0.761 -0.680 0.105 RESID 162 (W): 3.842 -0.089 0.526 1.259 0.444 -0.587 RESID 163 (L): -0.806 -0.057 1.258 0.500 1.210 -0.144 RESID 164 (R): -0.379 -0.450 -0.260 1.444 -0.164 -0.052 RESID 165 (M): -2.833 -0.066 -0.270 -0.659 0.149 0.148 RESID 166 (L): -2.287 -0.122 -0.450 -0.239 0.697 -0.475 RESID 167 (P): ----- 0.115 -0.156 0.274 -0.328 ----- RESID 168 (Q): -1.065 0.280 2.132 -1.181 -0.792 0.069 RESID 169 (V): -3.243 0.270 1.349 -0.723 -0.301 -0.018 RESID 170 (L): -2.504 0.036 1.092 0.612 1.835 -0.080 RESID 171 (T): -3.492 0.369 -0.088 -2.463 1.184 -0.419 RESID 172 (E): 1.057 -0.396 0.508 1.730 0.321 0.426 RESID 173 (E): -3.500 -0.062 0.353 0.743 -0.265 0.112 RESID 174 (A): -0.438 -0.026 0.779 0.236 0.441 -0.834 RESID 175 (A): 1.948 -0.475 0.134 0.935 2.054 0.077 RESID 176 (N): -6.143 -0.097 1.973 -2.309 -1.453 0.490 RESID 177 (S): -5.055 0.269 1.218 0.143 -0.434 0.633 RESID 178 (E): -1.444 0.367 0.031 -0.416 -0.362 0.705 RESID 179 (I): 1.646 0.338 -1.862 1.059 2.256 -0.774 RESID 180 (Y): -2.753 -0.021 -1.137 -0.780 0.156 -0.480 RESID 181 (R): -1.495 -0.293 0.413 -0.027 -0.166 0.110 RESID 182 (K): 2.037 -0.055 0.378 0.790 0.404 0.088 RESID 183 (D): 2.372 -0.118 -0.416 0.571 -0.553 0.521 RESID 184 (D): 2.161 0.121 -0.361 0.245 -0.446 0.353 RESID 185 (A): 1.618 0.408 -1.549 -0.381 2.324 0.389 RESID 186 (L): -4.076 0.472 -0.411 -0.977 1.425 0.239 RESID 187 (W): -4.321 -0.159 -1.086 -0.450 0.968 -0.676 RESID 188 (C): -6.054 0.250 -1.333 -1.685 1.015 -0.352 RESID 189 (R): -0.764 0.528 0.011 -0.620 2.462 0.697 RESID 190 (V): 2.446 -0.143 1.991 0.832 1.258 -0.023 RESID 191 (T): -3.379 0.133 -0.121 -1.998 0.140 0.427 RESID 192 (K): 2.102 0.074 -2.527 0.200 1.258 0.159 RESID 193 (V): -4.435 -0.619 0.223 0.441 -0.281 -0.363 RESID 194 (V): 0.115 -0.097 -0.301 0.657 -0.935 -0.271 RESID 195 (P): ----- -0.061 -0.683 -0.551 -0.273 ----- RESID 196 (S): -3.342 -0.633 0.973 0.486 0.931 -0.036 RESID 197 (G): 3.201 ----- -0.248 0.107 ----- 0.040 RESID 198 (G): 0.625 ----- -0.577 0.201 ----- 0.872 RESID 199 (L): -0.875 -0.495 0.439 0.599 -1.473 -0.305 RESID 200 (L): 4.404 0.005 0.610 0.809 -0.557 -0.436 RESID 201 (Y): 1.255 -0.153 0.638 0.935 1.308 1.077 RESID 202 (V): 6.480 0.009 -2.394 -0.144 2.395 0.211 RESID 203 (R): -2.132 -0.227 0.585 -0.407 1.369 -0.629 RESID 204 (L): -1.071 -0.165 -1.255 1.168 -1.215 0.830 RESID 205 (V): 1.038 0.186 -0.095 -0.319 -0.399 0.627 RESID 206 (T): -4.273 -0.178 0.270 0.392 0.641 -0.018 RESID 207 (E): -3.163 -0.109 ----- 0.600 0.750 -0.332 RESID 210 (G): ----- ----- 0.251 -0.513 ----- ----- RESID 211 (A): 2.897 0.126 ----- 0.777 -1.357 0.846 RESID 219 (P): ----- -0.077 0.301 0.404 -0.381 ----- RESID 220 (V): -4.713 0.087 0.272 -0.690 1.874 -0.211 RESID 221 (E): -2.651 0.073 -0.525 0.332 -0.580 0.456 RESID 222 (P): ----- -0.018 0.321 0.826 -0.495 ----- RESID 223 (G): 0.852 ----- 0.545 0.738 ----- 0.200 RESID 224 (G): 0.549 ----- 1.763 0.494 ----- 0.379 RESID 225 (L): 4.113 -0.438 1.104 0.700 -0.106 -0.114 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 102 Average Difference: 0.818 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 120 Average Difference: 0.023 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 110 Average Difference: 0.055 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 112 Average Difference: -0.069 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 102 Average Difference: -0.465 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 102 Average Difference: -0.065 +/- 0.449 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 101 (W): N 121.689 121.689 123.150 -1.461 RESID 101 (W): HA 4.939 4.939 4.782 0.157 RESID 101 (W): C 175.716 175.716 175.474 0.242 RESID 101 (W): CA 56.771 56.771 57.149 -0.378 RESID 101 (W): CB 29.973 29.973 29.925 0.048 RESID 101 (W): H 8.581 8.581 8.464 0.117 RESID 104 (P): HA 4.226 4.226 4.412 -0.186 RESID 104 (P): C 177.413 177.413 176.685 0.728 RESID 104 (P): CA 62.522 62.522 62.603 -0.081 RESID 104 (P): CB 32.719 32.719 31.141 1.578 RESID 105 (E): N 119.946 119.946 124.562 -4.616 RESID 105 (E): HA 4.149 4.149 4.119 0.030 RESID 105 (E): C 177.649 177.649 177.805 -0.156 RESID 105 (E): CA 58.786 58.786 58.419 0.367 RESID 105 (E): CB 29.973 29.973 29.712 0.261 RESID 105 (E): H 8.673 8.673 8.993 -0.320 RESID 106 (E): N 116.207 116.207 118.104 -1.897 RESID 106 (E): HA 4.052 4.052 4.399 -0.347 RESID 106 (E): C 174.918 174.918 175.799 -0.881 RESID 106 (E): CA 59.459 59.459 57.236 2.224 RESID 106 (E): CB 32.021 32.021 29.876 2.145 RESID 106 (E): H 9.385 9.385 8.713 0.672 RESID 107 (L): N 117.569 117.569 117.634 -0.065 RESID 107 (L): HA 5.163 5.163 4.839 0.324 RESID 107 (L): C 174.044 174.044 175.923 -1.879 RESID 107 (L): CA 52.618 52.618 53.422 -0.804 RESID 107 (L): CB 46.059 46.059 45.629 0.430 RESID 107 (L): H 7.713 7.713 7.532 0.181 RESID 108 (E): N 115.925 115.925 119.982 -4.057 RESID 108 (E): HA 4.045 4.045 4.580 -0.535 RESID 108 (E): C 173.046 173.046 173.935 -0.889 RESID 108 (E): CA 53.654 53.654 54.634 -0.980 RESID 108 (E): CB 32.770 32.770 33.888 -1.117 RESID 108 (E): H 8.756 8.756 8.447 0.309 RESID 109 (L): N 123.332 123.332 126.745 -3.413 RESID 109 (L): HA 4.394 4.394 4.135 0.259 RESID 109 (L): C 175.840 175.840 175.286 0.554 RESID 109 (L): CA 52.430 52.430 53.913 -1.484 RESID 109 (L): CB 41.969 41.969 41.953 0.016 RESID 109 (L): H 7.578 7.578 8.026 -0.448 RESID 110 (A): N 128.901 128.901 130.523 -1.622 RESID 110 (A): HA 4.503 4.503 4.708 -0.205 RESID 110 (A): C 175.118 175.118 175.159 -0.041 RESID 110 (A): CA 50.489 50.489 50.361 0.128 RESID 110 (A): CB 21.980 21.980 21.917 0.063 RESID 110 (A): H 8.682 8.682 8.941 -0.259 RESID 111 (L): N 121.899 121.899 124.370 -2.471 RESID 111 (L): HA 4.912 4.912 5.057 -0.145 RESID 111 (L): C 176.659 176.659 176.859 -0.200 RESID 111 (L): CA 53.987 53.987 53.630 0.357 RESID 111 (L): CB 44.021 44.021 42.714 1.307 RESID 111 (L): H 8.152 8.152 8.700 -0.548 RESID 112 (Q): N 124.125 124.125 124.212 -0.087 RESID 112 (Q): HA 4.516 4.516 4.527 -0.011 RESID 112 (Q): C 175.433 175.433 175.639 -0.206 RESID 112 (Q): CA 55.219 55.219 54.489 0.730 RESID 112 (Q): CB 31.022 31.022 29.440 1.582 RESID 112 (Q): H 8.824 8.824 8.610 0.214 RESID 113 (D): N 128.737 128.737 126.949 1.788 RESID 113 (D): HA 4.300 4.300 4.285 0.015 RESID 113 (D): C 176.072 176.072 176.163 -0.091 RESID 113 (D): CA 55.627 55.627 55.297 0.330 RESID 113 (D): CB 39.773 39.773 39.996 -0.223 RESID 113 (D): H 9.515 9.515 9.211 0.304 RESID 114 (G): N 103.271 103.271 102.966 0.305 RESID 114 (G): C 173.692 173.692 174.535 -0.843 RESID 114 (G): CA 45.514 45.514 45.013 0.501 RESID 114 (G): H 8.530 8.530 8.495 0.035 RESID 115 (Q): N 119.635 119.635 122.005 -2.370 RESID 115 (Q): HA 4.649 4.649 4.324 0.325 RESID 115 (Q): C 175.094 175.094 175.603 -0.509 RESID 115 (Q): CA 53.785 53.785 54.399 -0.614 RESID 115 (Q): CB 31.045 31.045 28.797 2.248 RESID 115 (Q): H 7.842 7.842 7.861 -0.019 RESID 116 (R): N 124.694 124.694 123.619 1.075 RESID 116 (R): HA 4.718 4.718 4.548 0.170 RESID 116 (R): C 175.702 175.702 175.606 0.096 RESID 116 (R): CA 56.621 56.621 56.605 0.016 RESID 116 (R): CB 30.348 30.348 30.057 0.291 RESID 116 (R): H 8.727 8.727 8.621 0.106 RESID 117 (C): N 121.704 121.704 122.644 -0.940 RESID 117 (C): HA 4.950 4.950 4.740 0.210 RESID 117 (C): C 171.624 171.624 172.706 -1.082 RESID 117 (C): CA 56.249 56.249 56.523 -0.273 RESID 117 (C): CB 30.804 30.804 32.845 -2.041 RESID 117 (C): H 8.893 8.893 9.023 -0.130 RESID 118 (V): N 120.210 120.210 117.135 3.075 RESID 118 (V): HA 4.562 4.562 4.582 -0.020 RESID 118 (V): C 174.374 174.374 173.983 0.391 RESID 118 (V): CA 61.711 61.711 60.750 0.961 RESID 118 (V): CB 33.294 33.294 33.371 -0.077 RESID 118 (V): H 8.236 8.236 8.600 -0.364 RESID 119 (R): N 127.170 127.170 126.158 1.012 RESID 119 (R): HA 5.185 5.185 5.110 0.075 RESID 119 (R): C 174.449 174.449 174.373 0.076 RESID 119 (R): CA 53.298 53.298 53.501 -0.202 RESID 119 (R): CB 35.028 35.028 34.982 0.046 RESID 119 (R): H 9.065 9.065 8.965 0.100 RESID 120 (A): N 125.495 125.495 128.351 -2.856 RESID 120 (A): HA 4.552 4.552 4.818 -0.266 RESID 120 (A): C 178.901 178.901 177.375 1.526 RESID 120 (A): CA 52.523 52.523 51.187 1.336 RESID 120 (A): CB 18.751 18.751 20.176 -1.425 RESID 120 (A): H 8.799 8.799 9.106 -0.307 RESID 121 (R): N 125.858 125.858 126.089 -0.231 RESID 121 (R): HA 4.170 4.170 4.243 -0.073 RESID 121 (R): C 175.255 175.255 176.107 -0.852 RESID 121 (R): CA 57.952 57.952 57.953 -0.001 RESID 121 (R): CB 31.133 31.133 30.803 0.330 RESID 121 (R): H 9.321 9.321 8.567 0.754 RESID 122 (L): N 118.332 118.332 115.588 2.744 RESID 122 (L): HA 4.582 4.582 4.948 -0.366 RESID 122 (L): C 174.106 174.106 175.813 -1.707 RESID 122 (L): CA 53.163 53.163 52.530 0.633 RESID 122 (L): CB 43.568 43.568 44.824 -1.256 RESID 122 (L): H 7.687 7.687 7.446 0.241 RESID 123 (S): N 112.317 112.317 115.473 -3.156 RESID 123 (S): HA 4.765 4.765 4.893 -0.128 RESID 123 (S): C 174.796 174.796 174.456 0.340 RESID 123 (S): CA 58.708 58.708 58.716 -0.008 RESID 123 (S): CB 63.021 63.021 63.311 -0.290 RESID 123 (S): H 8.177 8.177 8.287 -0.110 RESID 124 (L): N 125.721 125.721 128.489 -2.768 RESID 124 (L): HA 4.740 4.740 4.465 0.275 RESID 124 (L): C 176.310 176.310 176.261 0.049 RESID 124 (L): CA 53.137 53.137 54.768 -1.631 RESID 124 (L): CB 43.051 43.051 42.752 0.299 RESID 124 (L): H 9.345 9.345 8.268 1.077 RESID 125 (T): N 113.632 113.632 115.871 -2.239 RESID 125 (T): HA 4.234 4.234 4.488 -0.254 RESID 125 (T): C 173.231 173.231 173.468 -0.237 RESID 125 (T): CA 60.434 60.434 59.486 0.948 RESID 125 (T): CB 70.534 70.534 70.919 -0.385 RESID 125 (T): H 7.415 7.415 8.380 -0.965 RESID 126 (E): N 121.126 121.126 123.581 -2.455 RESID 126 (E): HA 3.449 3.449 4.481 -1.032 RESID 126 (E): C 177.541 177.541 177.157 0.384 RESID 126 (E): CA 58.258 58.258 57.730 0.528 RESID 126 (E): CB 29.257 29.257 29.099 0.158 RESID 126 (E): H 8.252 8.252 8.814 -0.562 RESID 127 (G): N 114.185 114.185 112.531 1.654 RESID 127 (G): C 174.618 174.618 173.657 0.961 RESID 127 (G): CA 44.839 44.839 44.752 0.087 RESID 127 (G): H 8.747 8.747 8.613 0.134 RESID 128 (L): N 125.575 125.575 125.051 0.524 RESID 128 (L): HA 4.002 4.002 4.508 -0.506 RESID 128 (L): C 175.097 175.097 174.808 0.289 RESID 128 (L): CA 56.743 56.743 55.248 1.495 RESID 128 (L): CB 41.777 41.777 42.575 -0.798 RESID 128 (L): H 7.386 7.386 7.620 -0.234 RESID 129 (S): N 117.876 117.876 119.346 -1.470 RESID 129 (S): HA 5.632 5.632 5.406 0.226 RESID 129 (S): C 172.463 172.463 173.116 -0.653 RESID 129 (S): CA 56.679 56.679 57.154 -0.475 RESID 129 (S): CB 67.201 67.201 65.965 1.236 RESID 129 (S): H 7.844 7.844 7.958 -0.114 RESID 130 (W): N 121.053 121.053 122.179 -1.126 RESID 130 (W): HA 5.277 5.277 4.940 0.337 RESID 130 (W): C 173.949 173.949 176.917 -2.968 RESID 130 (W): CA 58.001 58.001 56.474 1.528 RESID 130 (W): CB 32.937 32.937 31.663 1.274 RESID 130 (W): H 9.715 9.715 9.325 0.390 RESID 131 (G): N 109.234 109.234 108.379 0.855 RESID 131 (G): C 169.780 169.780 172.298 -2.518 RESID 131 (G): CA 43.517 43.517 43.600 -0.083 RESID 131 (G): H 8.040 8.040 8.366 -0.326 RESID 132 (P): HA 2.708 2.708 3.619 -0.911 RESID 132 (P): C 175.245 175.245 175.007 0.238 RESID 132 (P): CA 60.742 60.742 61.435 -0.694 RESID 132 (P): CB 35.037 35.037 30.765 4.272 RESID 133 (F): N 118.611 118.611 123.843 -5.232 RESID 133 (F): HA 4.556 4.556 4.417 0.139 RESID 133 (F): C 174.561 174.561 175.174 -0.613 RESID 133 (F): CA 55.647 55.647 56.625 -0.978 RESID 133 (F): CB 41.031 41.031 40.692 0.339 RESID 133 (F): H 8.854 8.854 8.624 0.230 RESID 134 (Y): N 122.925 122.925 123.129 -0.204 RESID 134 (Y): HA 4.753 4.753 4.617 0.136 RESID 134 (Y): C 175.261 175.261 176.109 -0.848 RESID 134 (Y): CA 58.290 58.290 58.115 0.175 RESID 134 (Y): CB 38.154 38.154 37.496 0.658 RESID 134 (Y): H 8.735 8.735 8.850 -0.115 RESID 135 (G): N 111.845 111.845 110.896 0.949 RESID 135 (G): C 171.876 171.876 172.171 -0.295 RESID 135 (G): CA 44.964 44.964 45.343 -0.379 RESID 135 (G): H 7.892 7.892 7.738 0.154 RESID 136 (S): N 111.553 111.553 115.199 -3.646 RESID 136 (S): HA 4.603 4.603 4.969 -0.366 RESID 136 (S): C 171.887 171.887 173.429 -1.542 RESID 136 (S): CA 57.276 57.276 56.899 0.377 RESID 136 (S): CB 65.882 65.882 66.688 -0.806 RESID 136 (S): H 8.719 8.719 8.682 0.037 RESID 137 (I): N 122.010 122.010 126.021 -4.011 RESID 137 (I): HA 4.559 4.559 4.409 0.150 RESID 137 (I): C 175.751 175.751 175.607 0.144 RESID 137 (I): CA 60.788 60.788 61.048 -0.260 RESID 137 (I): CB 39.372 39.372 37.516 1.856 RESID 137 (I): H 8.609 8.609 8.984 -0.375 RESID 138 (Q): N 127.192 127.192 129.105 -1.913 RESID 138 (Q): HA 4.686 4.686 4.553 0.133 RESID 138 (Q): C 175.218 175.218 175.436 -0.218 RESID 138 (Q): CA 54.394 54.394 54.519 -0.125 RESID 138 (Q): CB 31.463 31.463 29.354 2.109 RESID 138 (Q): H 8.897 8.897 9.061 -0.164 RESID 139 (T): N 118.272 118.272 116.930 1.342 RESID 139 (T): HA 4.822 4.822 4.381 0.441 RESID 139 (T): C 174.453 174.453 174.893 -0.440 RESID 139 (T): CA 61.273 61.273 62.208 -0.935 RESID 139 (T): CB 69.879 69.879 69.423 0.456 RESID 139 (T): H 8.614 8.614 8.529 0.085 RESID 140 (R): N 125.609 125.609 128.200 -2.591 RESID 140 (R): HA 4.368 4.368 4.502 -0.134 RESID 140 (R): C 175.791 175.791 175.601 0.190 RESID 140 (R): CA 56.130 56.130 55.200 0.930 RESID 140 (R): CB 31.394 31.394 31.182 0.212 RESID 140 (R): H 8.427 8.427 8.758 -0.331 RESID 141 (A): N 126.259 126.259 124.061 2.198 RESID 141 (A): HA 4.321 4.321 4.283 0.038 RESID 141 (A): C 177.438 177.438 176.155 1.283 RESID 141 (A): CA 52.549 52.549 52.077 0.472 RESID 141 (A): CB 19.065 19.065 17.333 1.732 RESID 141 (A): H 8.514 8.514 8.172 0.342 RESID 142 (L): N 121.708 121.708 124.145 -2.437 RESID 142 (L): HA 4.366 4.366 4.625 -0.259 RESID 142 (L): C 177.090 177.090 175.109 1.981 RESID 142 (L): CA 54.990 54.990 55.425 -0.435 RESID 142 (L): CB 42.582 42.582 45.003 -2.421 RESID 142 (L): H 8.197 8.197 7.718 0.478 RESID 143 (S): N 118.236 118.236 122.797 -4.561 RESID 143 (S): HA 4.845 4.845 5.135 -0.290 RESID 143 (S): C 173.493 173.493 173.347 0.146 RESID 143 (S): CA 55.931 55.931 56.501 -0.570 RESID 143 (S): CB 64.046 64.046 63.012 1.034 RESID 143 (S): H 8.418 8.418 8.450 -0.032 RESID 144 (P): HA 4.425 4.425 4.433 -0.008 RESID 144 (P): C 177.228 177.228 176.894 0.334 RESID 144 (P): CA 64.026 64.026 64.271 -0.245 RESID 144 (P): CB 32.005 32.005 32.118 -0.113 RESID 145 (E): N 118.249 118.249 117.101 1.148 RESID 145 (E): HA 4.264 4.264 4.326 -0.062 RESID 145 (E): C 176.258 176.258 176.003 0.255 RESID 145 (E): CA 57.105 57.105 56.361 0.744 RESID 145 (E): CB 29.558 29.558 29.956 -0.398 RESID 145 (E): H 8.479 8.479 8.785 -0.306 RESID 146 (R): N 119.556 119.556 119.099 0.457 RESID 146 (R): HA 4.357 4.357 4.401 -0.044 RESID 146 (R): C 175.537 175.537 174.889 0.648 RESID 146 (R): CA 55.963 55.963 55.121 0.842 RESID 146 (R): CB 29.289 29.289 32.849 -3.559 RESID 146 (R): H 7.814 7.814 7.442 0.372 RESID 149 (P): HA 4.467 4.467 4.447 0.020 RESID 149 (P): C 177.074 177.074 175.989 1.085 RESID 149 (P): CA 63.412 63.412 63.001 0.411 RESID 149 (P): CB 32.238 32.238 30.432 1.806 RESID 150 (G): N 108.783 108.783 109.834 -1.051 RESID 150 (G): C 171.221 171.221 172.744 -1.523 RESID 150 (G): CA 44.560 44.560 45.219 -0.659 RESID 150 (G): H 8.139 8.139 8.181 -0.042 RESID 151 (P): HA 4.481 4.481 4.516 -0.035 RESID 151 (P): C 176.909 176.909 176.042 0.867 RESID 151 (P): CA 62.663 62.663 62.677 -0.014 RESID 151 (P): CB 32.428 32.428 29.534 2.894 RESID 152 (A): N 124.176 124.176 122.192 1.984 RESID 152 (A): HA 4.250 4.250 4.248 0.002 RESID 152 (A): C 177.242 177.242 176.159 1.083 RESID 152 (A): CA 53.534 53.534 54.069 -0.535 RESID 152 (A): CB 19.332 19.332 19.972 -0.640 RESID 152 (A): H 8.638 8.638 8.458 0.180 RESID 153 (V): N 116.171 116.171 116.001 0.170 RESID 153 (V): HA 4.906 4.906 4.432 0.474 RESID 153 (V): C 175.243 175.243 174.841 0.402 RESID 153 (V): CA 60.323 60.323 61.607 -1.284 RESID 153 (V): CB 34.073 34.073 33.551 0.522 RESID 153 (V): H 7.655 7.655 7.521 0.134 RESID 154 (T): N 117.976 117.976 119.102 -1.126 RESID 154 (T): HA 4.547 4.547 4.770 -0.223 RESID 154 (T): C 172.201 172.201 173.546 -1.345 RESID 154 (T): CA 60.572 60.572 60.124 0.448 RESID 154 (T): CB 71.880 71.880 70.990 0.890 RESID 154 (T): H 8.834 8.834 8.705 0.129 RESID 155 (L): N 125.573 125.573 123.768 1.805 RESID 155 (L): HA 4.435 4.435 5.164 -0.729 RESID 155 (L): C 174.919 174.919 176.131 -1.212 RESID 155 (L): CA 54.200 54.200 53.612 0.588 RESID 155 (L): CB 43.344 43.344 42.902 0.442 RESID 155 (L): H 8.725 8.725 8.630 0.095 RESID 156 (M): N 129.631 129.631 126.974 2.657 RESID 156 (M): HA 4.831 4.831 4.870 -0.039 RESID 156 (M): C 174.332 174.332 174.192 0.140 RESID 156 (M): CA 54.277 54.277 54.654 -0.377 RESID 156 (M): CB 30.842 30.842 32.719 -1.877 RESID 156 (M): H 9.046 9.046 9.173 -0.127 RESID 157 (V): N 114.943 114.943 120.568 -5.625 RESID 157 (V): HA 4.781 4.781 4.566 0.215 RESID 157 (V): C 175.150 175.150 174.301 0.849 RESID 157 (V): CA 58.419 58.419 59.670 -1.251 RESID 157 (V): CB 36.266 36.266 34.645 1.621 RESID 157 (V): H 7.392 7.392 7.872 -0.480 RESID 158 (D): N 121.797 121.797 120.809 0.988 RESID 158 (D): HA 4.490 4.490 4.512 -0.022 RESID 158 (D): C 177.393 177.393 177.653 -0.260 RESID 158 (D): CA 55.171 55.171 54.079 1.092 RESID 158 (D): CB 42.484 42.484 42.503 -0.019 RESID 158 (D): H 8.917 8.917 8.555 0.362 RESID 159 (E): N 122.457 122.457 122.695 -0.238 RESID 159 (E): HA 3.867 3.867 4.088 -0.221 RESID 159 (E): C 177.007 177.007 177.178 -0.171 RESID 159 (E): CA 59.472 59.472 58.674 0.798 RESID 159 (E): CB 29.512 29.512 29.615 -0.103 RESID 159 (E): H 8.778 8.778 8.828 -0.050 RESID 160 (S): N 111.958 111.958 113.087 -1.129 RESID 160 (S): HA 4.369 4.369 4.568 -0.199 RESID 160 (S): C 174.257 174.257 173.850 0.407 RESID 160 (S): CA 58.486 58.486 57.762 0.724 RESID 160 (S): CB 63.796 63.796 63.172 0.624 RESID 160 (S): H 8.346 8.346 8.568 -0.222 RESID 161 (C): N 124.230 124.230 123.499 0.731 RESID 161 (C): HA 4.325 4.325 4.624 -0.299 RESID 161 (C): C 177.266 177.266 175.729 1.537 RESID 161 (C): CA 59.255 59.255 57.228 2.027 RESID 161 (C): CB 27.776 27.776 27.271 0.505 RESID 161 (C): H 7.860 7.860 7.830 0.030 RESID 162 (W): N 132.216 132.216 127.780 4.436 RESID 162 (W): HA 4.261 4.261 4.335 -0.074 RESID 162 (W): C 176.655 176.655 176.266 0.389 RESID 162 (W): CA 59.570 59.570 58.159 1.411 RESID 162 (W): CB 27.763 27.763 27.269 0.494 RESID 162 (W): H 8.297 8.297 8.566 -0.269 RESID 163 (L): N 118.647 118.647 119.877 -1.230 RESID 163 (L): HA 3.156 3.156 3.354 -0.198 RESID 163 (L): C 179.052 179.052 178.177 0.875 RESID 163 (L): CA 56.800 56.800 56.456 0.344 RESID 163 (L): CB 41.697 41.697 40.442 1.255 RESID 163 (L): H 6.557 6.557 6.921 -0.364 RESID 164 (R): N 114.192 114.192 115.204 -1.012 RESID 164 (R): HA 3.842 3.842 4.191 -0.349 RESID 164 (R): C 176.507 176.507 177.132 -0.625 RESID 164 (R): CA 58.043 58.043 57.626 0.417 RESID 164 (R): CB 30.289 30.289 30.259 0.030 RESID 164 (R): H 7.380 7.380 7.780 -0.400 RESID 165 (M): N 115.197 115.197 117.954 -2.757 RESID 165 (M): HA 4.394 4.394 4.428 -0.034 RESID 165 (M): C 176.330 176.330 175.725 0.605 RESID 165 (M): CA 55.206 55.206 56.639 -1.433 RESID 165 (M): CB 33.038 33.038 34.066 -1.028 RESID 165 (M): H 7.893 7.893 7.446 0.447 RESID 166 (L): N 118.629 118.629 120.390 -1.761 RESID 166 (L): HA 4.432 4.432 4.489 -0.057 RESID 166 (L): C 174.419 174.419 174.565 -0.146 RESID 166 (L): CA 52.573 52.573 52.532 0.041 RESID 166 (L): CB 42.127 42.127 41.420 0.707 RESID 166 (L): H 6.970 6.970 6.997 -0.027 RESID 167 (P): HA 4.540 4.540 4.513 0.027 RESID 167 (P): C 175.900 175.900 176.301 -0.401 RESID 167 (P): CA 63.100 63.100 62.525 0.575 RESID 167 (P): CB 31.647 31.647 32.259 -0.612 RESID 168 (Q): N 122.538 122.538 123.316 -0.778 RESID 168 (Q): HA 5.512 5.512 5.041 0.471 RESID 168 (Q): C 177.666 177.666 175.958 1.708 RESID 168 (Q): CA 54.104 54.104 55.822 -1.718 RESID 168 (Q): CB 29.767 29.767 29.977 -0.210 RESID 168 (Q): H 8.520 8.520 8.513 0.007 RESID 169 (V): N 116.078 116.078 121.066 -4.988 RESID 169 (V): HA 4.859 4.859 4.502 0.357 RESID 169 (V): C 176.343 176.343 174.834 1.509 RESID 169 (V): CA 58.940 58.940 60.466 -1.526 RESID 169 (V): CB 34.611 34.611 33.901 0.710 RESID 169 (V): H 9.070 9.070 8.620 0.450 RESID 170 (L): N 118.127 118.127 120.462 -2.335 RESID 170 (L): HA 4.592 4.592 4.646 -0.054 RESID 170 (L): C 178.106 178.106 177.019 1.087 RESID 170 (L): CA 55.888 55.888 54.789 1.099 RESID 170 (L): CB 43.934 43.934 41.888 2.046 RESID 170 (L): H 8.616 8.616 8.336 0.280 RESID 171 (T): N 106.822 106.822 108.308 -1.486 RESID 171 (T): HA 4.795 4.795 4.411 0.384 RESID 171 (T): C 174.293 174.293 175.060 -0.767 RESID 171 (T): CA 58.935 58.935 60.201 -1.266 RESID 171 (T): CB 71.215 71.215 71.038 0.177 RESID 171 (T): H 7.224 7.224 7.528 -0.304 RESID 172 (E): N 121.961 121.961 121.675 0.286 RESID 172 (E): HA 3.836 3.836 4.216 -0.380 RESID 172 (E): C 178.898 178.898 177.898 1.000 RESID 172 (E): CA 59.547 59.547 58.199 1.349 RESID 172 (E): CB 29.759 29.759 28.761 0.998 RESID 172 (E): H 9.059 9.059 8.948 0.111 RESID 173 (E): N 117.271 117.271 120.107 -2.836 RESID 173 (E): HA 3.977 3.977 4.106 -0.129 RESID 173 (E): C 177.243 177.243 177.252 -0.009 RESID 173 (E): CA 59.538 59.538 58.687 0.851 RESID 173 (E): CB 29.077 29.077 29.353 -0.276 RESID 173 (E): H 8.683 8.683 8.740 -0.057 RESID 174 (A): N 118.548 118.548 120.037 -1.489 RESID 174 (A): HA 4.151 4.151 4.244 -0.093 RESID 174 (A): C 177.191 177.191 176.390 0.801 RESID 174 (A): CA 52.406 52.406 51.934 0.472 RESID 174 (A): CB 19.554 19.554 19.651 -0.097 RESID 174 (A): H 7.246 7.246 7.630 -0.384 RESID 175 (A): N 121.587 121.587 119.742 1.845 RESID 175 (A): HA 4.277 4.277 4.491 -0.214 RESID 175 (A): C 176.928 176.928 176.993 -0.065 RESID 175 (A): CA 51.969 51.969 52.238 -0.269 RESID 175 (A): CB 21.709 21.709 18.846 2.863 RESID 175 (A): H 7.251 7.251 7.404 -0.153 RESID 176 (N): N 115.090 115.090 120.635 -5.545 RESID 176 (N): HA 4.831 4.831 4.898 -0.067 RESID 176 (N): C 176.966 176.966 175.071 1.895 RESID 176 (N): CA 51.821 51.821 54.020 -2.200 RESID 176 (N): CB 38.915 38.915 40.557 -1.642 RESID 176 (N): H 8.906 8.906 8.453 0.453 RESID 177 (S): N 108.922 108.922 114.568 -5.646 RESID 177 (S): HA 5.768 5.768 5.575 0.193 RESID 177 (S): C 174.000 174.000 172.973 1.027 RESID 177 (S): CA 57.727 57.727 56.949 0.778 RESID 177 (S): CB 66.424 66.424 65.793 0.631 RESID 177 (S): H 8.233 8.233 7.905 0.328 RESID 178 (E): N 119.202 119.202 122.522 -3.320 RESID 178 (E): HA 5.781 5.781 5.579 0.202 RESID 178 (E): C 174.864 174.864 175.172 -0.308 RESID 178 (E): CA 54.313 54.313 54.173 0.140 RESID 178 (E): CB 33.502 33.502 33.634 -0.132 RESID 178 (E): H 9.621 9.621 9.303 0.318 RESID 179 (I): N 122.055 122.055 121.884 0.171 RESID 179 (I): HA 5.569 5.569 5.287 0.282 RESID 179 (I): C 173.122 173.122 175.028 -1.906 RESID 179 (I): CA 59.640 59.640 58.419 1.221 RESID 179 (I): CB 40.847 40.847 38.273 2.574 RESID 179 (I): H 8.330 8.330 9.128 -0.798 RESID 180 (Y): N 122.320 122.320 125.099 -2.779 RESID 180 (Y): HA 5.146 5.146 5.027 0.119 RESID 180 (Y): C 171.960 171.960 173.770 -1.810 RESID 180 (Y): CA 54.643 54.643 55.294 -0.651 RESID 180 (Y): CB 41.379 41.379 40.768 0.611 RESID 180 (Y): H 8.485 8.485 9.018 -0.533 RESID 181 (R): N 121.212 121.212 122.244 -1.032 RESID 181 (R): HA 5.237 5.237 5.214 0.023 RESID 181 (R): C 176.254 176.254 176.037 0.217 RESID 181 (R): CA 54.638 54.638 54.759 -0.121 RESID 181 (R): CB 32.537 32.537 32.173 0.364 RESID 181 (R): H 8.982 8.982 8.790 0.192 RESID 182 (K): N 127.593 127.593 124.238 3.355 RESID 182 (K): HA 4.527 4.527 4.442 0.085 RESID 182 (K): C 175.574 175.574 174.692 0.882 RESID 182 (K): CA 56.775 56.775 56.829 -0.054 RESID 182 (K): CB 35.250 35.250 34.670 0.579 RESID 182 (K): H 9.295 9.295 8.972 0.323 RESID 183 (D): N 127.652 127.652 126.986 0.666 RESID 183 (D): HA 4.284 4.284 4.413 -0.129 RESID 183 (D): C 175.070 175.070 175.352 -0.282 RESID 183 (D): CA 56.480 56.480 55.385 1.095 RESID 183 (D): CB 39.068 39.068 40.202 -1.134 RESID 183 (D): H 9.479 9.479 8.956 0.523 RESID 184 (D): N 115.373 115.373 114.074 1.299 RESID 184 (D): HA 4.449 4.449 4.338 0.111 RESID 184 (D): C 174.163 174.163 174.553 -0.390 RESID 184 (D): CA 55.076 55.076 55.645 -0.569 RESID 184 (D): CB 40.167 40.167 40.274 -0.107 RESID 184 (D): H 8.835 8.835 8.890 -0.055 RESID 185 (A): N 121.204 121.204 117.235 3.969 RESID 185 (A): HA 4.736 4.736 5.027 -0.291 RESID 185 (A): C 174.769 174.769 175.266 -0.497 RESID 185 (A): CA 50.953 50.953 50.660 0.293 RESID 185 (A): CB 23.287 23.287 22.604 0.683 RESID 185 (A): H 7.907 7.907 7.104 0.803 RESID 186 (L): N 116.380 116.380 118.637 -2.257 RESID 186 (L): HA 5.202 5.202 5.163 0.039 RESID 186 (L): C 175.730 175.730 175.541 0.189 RESID 186 (L): CA 53.001 53.001 53.495 -0.494 RESID 186 (L): CB 44.217 44.217 44.887 -0.670 RESID 186 (L): H 8.700 8.700 8.535 0.165 RESID 187 (W): N 119.386 119.386 121.992 -2.606 RESID 187 (W): HA 4.899 4.899 5.096 -0.197 RESID 187 (W): C 173.711 173.711 175.310 -1.599 RESID 187 (W): CA 55.619 55.619 56.144 -0.525 RESID 187 (W): CB 32.305 32.305 31.546 0.759 RESID 187 (W): H 8.502 8.502 9.148 -0.646 RESID 188 (C): N 120.281 120.281 124.377 -4.096 RESID 188 (C): HA 5.980 5.980 5.400 0.580 RESID 188 (C): C 173.044 173.044 174.361 -1.317 RESID 188 (C): CA 55.965 55.965 57.700 -1.735 RESID 188 (C): CB 30.255 30.255 29.286 0.969 RESID 188 (C): H 9.296 9.296 9.625 -0.329 RESID 189 (R): N 127.412 127.412 128.445 -1.033 RESID 189 (R): HA 5.763 5.763 5.291 0.472 RESID 189 (R): C 174.909 174.909 175.418 -0.509 RESID 189 (R): CA 53.595 53.595 54.407 -0.812 RESID 189 (R): CB 35.422 35.422 34.321 1.101 RESID 189 (R): H 9.656 9.656 9.432 0.224 RESID 190 (V): N 126.214 126.214 124.608 1.606 RESID 190 (V): HA 4.385 4.385 4.553 -0.168 RESID 190 (V): C 178.228 178.228 176.430 1.798 RESID 190 (V): CA 63.620 63.620 62.638 0.982 RESID 190 (V): CB 32.536 32.536 30.303 2.233 RESID 190 (V): H 9.007 9.007 9.210 -0.203 RESID 191 (T): N 120.028 120.028 123.569 -3.541 RESID 191 (T): HA 4.405 4.405 4.361 0.044 RESID 191 (T): C 174.280 174.280 174.389 -0.109 RESID 191 (T): CA 62.039 62.039 63.361 -1.322 RESID 191 (T): CB 68.849 68.849 69.121 -0.272 RESID 191 (T): H 8.978 8.978 8.991 -0.013 RESID 192 (K): N 121.245 121.245 119.765 1.480 RESID 192 (K): HA 4.611 4.611 4.646 -0.035 RESID 192 (K): C 172.664 172.664 174.899 -2.235 RESID 192 (K): CA 54.687 54.687 54.503 0.184 RESID 192 (K): CB 36.283 36.283 36.889 -0.606 RESID 192 (K): H 7.601 7.601 7.637 -0.036 RESID 193 (V): N 116.146 116.146 122.643 -6.497 RESID 193 (V): HA 4.072 4.072 4.343 -0.271 RESID 193 (V): C 177.044 177.044 176.357 0.687 RESID 193 (V): CA 63.908 63.908 63.219 0.689 RESID 193 (V): CB 31.718 31.718 32.144 -0.426 RESID 193 (V): H 8.041 8.041 8.403 -0.362 RESID 194 (V): N 129.003 129.003 129.218 -0.215 RESID 194 (V): HA 4.651 4.651 4.808 -0.157 RESID 194 (V): C 173.263 173.263 173.522 -0.259 RESID 194 (V): CA 58.747 58.747 57.960 0.787 RESID 194 (V): CB 34.609 34.609 35.354 -0.745 RESID 194 (V): H 8.061 8.061 8.542 -0.481 RESID 195 (P): HA 4.498 4.498 4.561 -0.063 RESID 195 (P): C 175.914 175.914 176.526 -0.612 RESID 195 (P): CA 61.990 61.990 62.564 -0.574 RESID 195 (P): CB 32.148 32.148 32.569 -0.421 RESID 196 (S): N 114.004 114.004 116.873 -2.869 RESID 196 (S): HA 3.441 3.441 4.241 -0.800 RESID 196 (S): C 176.302 176.302 176.148 0.154 RESID 196 (S): CA 60.396 60.396 59.702 0.694 RESID 196 (S): CB 62.734 62.734 62.583 0.151 RESID 196 (S): H 8.192 8.192 8.106 0.086 RESID 197 (G): N 116.467 116.467 114.532 1.935 RESID 197 (G): C 174.257 174.257 174.252 0.005 RESID 197 (G): CA 45.198 45.198 45.186 0.012 RESID 197 (G): H 8.741 8.741 9.284 -0.543 RESID 198 (G): N 109.849 109.849 107.922 1.927 RESID 198 (G): C 172.252 172.252 173.070 -0.818 RESID 198 (G): CA 44.867 44.867 43.422 1.445 RESID 198 (G): H 8.863 8.863 7.844 1.019 RESID 199 (L): N 121.635 121.635 122.277 -0.642 RESID 199 (L): HA 4.696 4.696 5.166 -0.470 RESID 199 (L): C 177.634 177.634 177.362 0.272 RESID 199 (L): CA 55.030 55.030 53.889 1.141 RESID 199 (L): CB 42.253 42.253 43.008 -0.756 RESID 199 (L): H 8.058 8.058 8.370 -0.312 RESID 200 (L): N 121.810 121.810 118.702 3.108 RESID 200 (L): HA 4.930 4.930 4.860 0.070 RESID 200 (L): C 175.286 175.286 174.774 0.512 RESID 200 (L): CA 54.772 54.772 53.706 1.066 RESID 200 (L): CB 44.270 44.270 44.528 -0.258 RESID 200 (L): H 7.405 7.405 7.621 -0.216 RESID 201 (Y): N 119.080 119.080 118.454 0.626 RESID 201 (Y): HA 4.757 4.757 4.900 -0.143 RESID 201 (Y): C 175.450 175.450 174.648 0.802 RESID 201 (Y): CA 57.667 57.667 56.926 0.741 RESID 201 (Y): CB 42.420 42.420 41.570 0.850 RESID 201 (Y): H 9.097 9.097 7.964 1.133 RESID 202 (V): N 126.404 126.404 120.002 6.402 RESID 202 (V): HA 5.288 5.288 5.393 -0.105 RESID 202 (V): C 172.002 172.002 174.261 -2.259 RESID 202 (V): CA 58.901 58.901 59.000 -0.099 RESID 202 (V): CB 36.842 36.842 34.685 2.157 RESID 202 (V): H 9.190 9.190 9.064 0.126 RESID 203 (R): N 126.705 126.705 127.925 -1.220 RESID 203 (R): HA 5.182 5.182 4.841 0.341 RESID 203 (R): C 175.399 175.399 174.536 0.863 RESID 203 (R): CA 53.671 53.671 53.774 -0.103 RESID 203 (R): CB 34.863 34.863 33.854 1.009 RESID 203 (R): H 8.172 8.172 8.810 -0.638 RESID 204 (L): N 124.736 124.736 124.666 0.070 RESID 204 (L): HA 4.597 4.597 4.827 -0.230 RESID 204 (L): C 175.703 175.703 177.193 -1.490 RESID 204 (L): CA 54.272 54.272 53.636 0.636 RESID 204 (L): CB 40.785 40.785 43.777 -2.992 RESID 204 (L): H 8.779 8.779 8.710 0.069 RESID 205 (V): N 126.242 126.242 124.311 1.931 RESID 205 (V): HA 4.100 4.100 4.095 0.005 RESID 205 (V): C 175.724 175.724 174.242 1.482 RESID 205 (V): CA 63.105 63.105 62.929 0.176 RESID 205 (V): CB 32.380 32.380 30.914 1.466 RESID 205 (V): H 8.847 8.847 8.252 0.595 RESID 206 (T): N 117.425 117.425 122.505 -5.080 RESID 206 (T): HA 4.357 4.357 4.563 -0.206 RESID 206 (T): C 174.554 174.554 172.776 1.778 RESID 206 (T): CA 61.378 61.378 61.705 -0.327 RESID 206 (T): CB 69.877 69.877 71.630 -1.753 RESID 206 (T): H 8.152 8.152 7.962 0.190 RESID 207 (E): N 123.543 123.543 124.797 -1.254 RESID 207 (E): HA 4.426 4.426 4.687 -0.261 RESID 207 (E): CA 54.564 54.564 53.407 1.157 RESID 207 (E): CB 29.469 29.469 29.504 -0.035 RESID 207 (E): H 8.205 8.205 8.351 -0.146 RESID 210 (G): C 173.289 173.289 173.913 -0.624 RESID 210 (G): CA 45.022 45.022 45.334 -0.312 RESID 211 (A): N 125.193 125.193 124.104 1.089 RESID 211 (A): HA 4.591 4.591 4.266 0.325 RESID 211 (A): CA 50.442 50.442 50.176 0.266 RESID 211 (A): CB 18.119 18.119 19.307 -1.188 RESID 211 (A): H 8.108 8.108 8.251 -0.143 RESID 219 (P): HA 4.438 4.438 4.581 -0.143 RESID 219 (P): C 176.795 176.795 176.004 0.791 RESID 219 (P): CA 62.941 62.941 62.860 0.081 RESID 219 (P): CB 31.968 31.968 32.331 -0.363 RESID 220 (V): N 120.453 120.453 115.752 4.701 RESID 220 (V): HA 4.106 4.106 4.352 -0.246 RESID 220 (V): C 175.889 175.889 175.368 0.521 RESID 220 (V): CA 62.035 62.035 61.155 0.880 RESID 220 (V): CB 32.842 32.842 33.267 -0.425 RESID 220 (V): H 8.188 8.188 8.047 0.141 RESID 221 (E): N 126.286 126.286 122.872 3.414 RESID 221 (E): HA 4.624 4.624 4.654 -0.030 RESID 221 (E): C 174.647 174.647 174.712 -0.065 RESID 221 (E): CA 54.194 54.194 53.796 0.398 RESID 221 (E): CB 29.494 29.494 29.597 -0.103 RESID 221 (E): H 8.473 8.473 8.561 -0.088 RESID 222 (P): HA 4.399 4.399 4.512 -0.113 RESID 222 (P): C 177.800 177.800 176.772 1.028 RESID 222 (P): CA 63.817 63.817 62.904 0.913 RESID 222 (P): CB 31.940 31.940 31.581 0.360 RESID 223 (G): N 109.659 109.659 111.971 -2.312 RESID 223 (G): C 174.876 174.876 175.426 -0.550 RESID 223 (G): CA 45.329 45.329 44.680 0.649 RESID 223 (G): H 8.537 8.537 8.873 -0.336 RESID 224 (G): N 108.910 108.910 109.558 -0.648 RESID 224 (G): C 173.972 173.972 174.313 -0.341 RESID 224 (G): CA 45.186 45.186 44.822 0.364 RESID 224 (G): H 8.257 8.257 8.217 0.040 RESID 225 (L): N 121.779 121.779 124.696 -2.917 RESID 225 (L): HA 4.362 4.362 4.649 -0.287 RESID 225 (L): C 176.883 176.883 176.002 0.881 RESID 225 (L): CA 54.765 54.765 54.420 0.345 RESID 225 (L): CB 42.492 42.492 42.731 -0.239 RESID 225 (L): H 8.109 8.109 8.233 -0.124 N HA C CA CB H RESID 104 (P): ----- -0.186 0.728 -0.081 1.578 ----- RESID 105 (E): -4.616 0.030 -0.156 0.367 0.261 -0.320 RESID 106 (E): -1.897 -0.347 -0.881 2.224 2.145 0.672 RESID 107 (L): -0.065 0.324 -1.879 -0.804 0.430 0.181 RESID 108 (E): -4.057 -0.535 -0.889 -0.980 -1.117 0.309 RESID 109 (L): -3.413 0.259 0.554 -1.484 0.016 -0.448 RESID 110 (A): -1.622 -0.205 -0.041 0.128 0.063 -0.259 RESID 111 (L): -2.471 -0.145 -0.200 0.357 1.307 -0.548 RESID 112 (Q): -0.087 -0.011 -0.206 0.730 1.582 0.214 RESID 113 (D): 1.788 0.015 -0.091 0.330 -0.223 0.304 RESID 114 (G): 0.305 ----- -0.843 0.501 ----- 0.035 RESID 115 (Q): -2.370 0.325 -0.509 -0.614 2.248 -0.019 RESID 116 (R): 1.075 0.170 0.096 0.016 0.291 0.106 RESID 117 (C): -0.940 0.210 -1.082 -0.273 -2.041 -0.130 RESID 118 (V): 3.075 -0.020 0.391 0.961 -0.077 -0.364 RESID 119 (R): 1.012 0.075 0.076 -0.202 0.046 0.100 RESID 120 (A): -2.856 -0.266 1.526 1.336 -1.425 -0.307 RESID 121 (R): -0.231 -0.073 -0.852 -0.001 0.330 0.754 RESID 122 (L): 2.744 -0.366 -1.707 0.633 -1.256 0.241 RESID 123 (S): -3.156 -0.128 0.340 -0.008 -0.290 -0.110 RESID 124 (L): -2.768 0.275 0.049 -1.631 0.299 1.077 RESID 125 (T): -2.239 -0.254 -0.237 0.948 -0.385 -0.965 RESID 126 (E): -2.455 -1.032 0.384 0.528 0.158 -0.562 RESID 127 (G): 1.654 ----- 0.961 0.087 ----- 0.134 RESID 128 (L): 0.524 -0.506 0.289 1.495 -0.798 -0.234 RESID 129 (S): -1.470 0.226 -0.653 -0.475 1.236 -0.114 RESID 130 (W): -1.126 0.337 -2.968 1.528 1.274 0.390 RESID 131 (G): 0.855 ----- -2.518 -0.083 ----- -0.326 RESID 132 (P): ----- -0.911 0.238 -0.694 4.272 ----- RESID 133 (F): -5.232 0.139 -0.613 -0.978 0.339 0.230 RESID 134 (Y): -0.204 0.136 -0.848 0.175 0.658 -0.115 RESID 135 (G): 0.949 ----- -0.295 -0.379 ----- 0.154 RESID 136 (S): -3.646 -0.366 -1.542 0.377 -0.806 0.037 RESID 137 (I): -4.011 0.150 0.144 -0.260 1.856 -0.375 RESID 138 (Q): -1.913 0.133 -0.218 -0.125 2.109 -0.164 RESID 139 (T): 1.342 0.441 -0.440 -0.935 0.456 0.085 RESID 140 (R): -2.591 -0.134 0.190 0.930 0.212 -0.331 RESID 141 (A): 2.198 0.038 1.283 0.472 1.732 0.342 RESID 142 (L): -2.437 -0.259 1.981 -0.435 -2.421 0.478 RESID 143 (S): -4.561 -0.290 0.146 -0.570 1.034 -0.032 RESID 144 (P): ----- -0.008 0.334 -0.245 -0.113 ----- RESID 145 (E): 1.148 -0.062 0.255 0.744 -0.398 -0.306 RESID 146 (R): 0.457 -0.044 0.648 0.842 -3.559 0.372 RESID 149 (P): ----- 0.020 1.085 0.411 1.806 ----- RESID 150 (G): -1.051 ----- -1.523 -0.659 ----- -0.042 RESID 151 (P): ----- -0.035 0.867 -0.014 2.894 ----- RESID 152 (A): 1.984 0.002 1.083 -0.535 -0.640 0.180 RESID 153 (V): 0.170 0.474 0.402 -1.284 0.522 0.134 RESID 154 (T): -1.126 -0.223 -1.345 0.448 0.890 0.129 RESID 155 (L): 1.805 -0.729 -1.212 0.588 0.442 0.095 RESID 156 (M): 2.657 -0.039 0.140 -0.377 -1.877 -0.127 RESID 157 (V): -5.625 0.215 0.849 -1.251 1.621 -0.480 RESID 158 (D): 0.988 -0.022 -0.260 1.092 -0.019 0.362 RESID 159 (E): -0.238 -0.221 -0.171 0.798 -0.103 -0.050 RESID 160 (S): -1.129 -0.199 0.407 0.724 0.624 -0.222 RESID 161 (C): 0.731 -0.299 1.537 2.027 0.505 0.030 RESID 162 (W): 4.436 -0.074 0.389 1.411 0.494 -0.269 RESID 163 (L): -1.230 -0.198 0.875 0.344 1.255 -0.364 RESID 164 (R): -1.012 -0.349 -0.625 0.417 0.030 -0.400 RESID 165 (M): -2.757 -0.034 0.605 -1.433 -1.028 0.447 RESID 166 (L): -1.761 -0.057 -0.146 0.041 0.707 -0.027 RESID 167 (P): ----- 0.027 -0.401 0.575 -0.612 ----- RESID 168 (Q): -0.778 0.471 1.708 -1.718 -0.210 0.007 RESID 169 (V): -4.988 0.357 1.509 -1.526 0.710 0.450 RESID 170 (L): -2.335 -0.054 1.087 1.099 2.046 0.280 RESID 171 (T): -1.486 0.384 -0.767 -1.266 0.177 -0.304 RESID 172 (E): 0.286 -0.380 1.000 1.349 0.998 0.111 RESID 173 (E): -2.836 -0.129 -0.009 0.851 -0.276 -0.057 RESID 174 (A): -1.489 -0.093 0.801 0.472 -0.097 -0.384 RESID 175 (A): 1.845 -0.214 -0.065 -0.269 2.863 -0.153 RESID 176 (N): -5.545 -0.067 1.895 -2.200 -1.642 0.453 RESID 177 (S): -5.646 0.193 1.027 0.778 0.631 0.328 RESID 178 (E): -3.320 0.202 -0.308 0.140 -0.132 0.318 RESID 179 (I): 0.171 0.282 -1.906 1.221 2.574 -0.798 RESID 180 (Y): -2.779 0.119 -1.810 -0.651 0.611 -0.533 RESID 181 (R): -1.032 0.023 0.217 -0.121 0.364 0.192 RESID 182 (K): 3.355 0.085 0.882 -0.054 0.579 0.323 RESID 183 (D): 0.666 -0.129 -0.282 1.095 -1.134 0.523 RESID 184 (D): 1.299 0.111 -0.390 -0.569 -0.107 -0.055 RESID 185 (A): 3.969 -0.291 -0.497 0.293 0.683 0.803 RESID 186 (L): -2.257 0.039 0.189 -0.494 -0.670 0.165 RESID 187 (W): -2.606 -0.197 -1.599 -0.525 0.759 -0.646 RESID 188 (C): -4.096 0.580 -1.317 -1.735 0.969 -0.329 RESID 189 (R): -1.033 0.472 -0.509 -0.812 1.101 0.224 RESID 190 (V): 1.606 -0.168 1.798 0.982 2.233 -0.203 RESID 191 (T): -3.541 0.044 -0.109 -1.322 -0.272 -0.013 RESID 192 (K): 1.480 -0.035 -2.235 0.184 -0.606 -0.036 RESID 193 (V): -6.497 -0.271 0.687 0.689 -0.426 -0.362 RESID 194 (V): -0.215 -0.157 -0.259 0.787 -0.745 -0.481 RESID 195 (P): ----- -0.063 -0.612 -0.574 -0.421 ----- RESID 196 (S): -2.869 -0.800 0.154 0.694 0.151 0.086 RESID 197 (G): 1.935 ----- 0.005 0.012 ----- -0.543 RESID 198 (G): 1.927 ----- -0.818 1.445 ----- 1.019 RESID 199 (L): -0.642 -0.470 0.272 1.141 -0.756 -0.312 RESID 200 (L): 3.108 0.070 0.512 1.066 -0.258 -0.216 RESID 201 (Y): 0.626 -0.143 0.802 0.741 0.850 1.133 RESID 202 (V): 6.402 -0.105 -2.259 -0.099 2.157 0.126 RESID 203 (R): -1.220 0.341 0.863 -0.103 1.009 -0.638 RESID 204 (L): 0.070 -0.230 -1.490 0.636 -2.992 0.069 RESID 205 (V): 1.931 0.005 1.482 0.176 1.466 0.595 RESID 206 (T): -5.080 -0.206 1.778 -0.327 -1.753 0.190 RESID 207 (E): -1.254 -0.261 ----- 1.157 -0.035 -0.146 RESID 210 (G): ----- ----- -0.624 -0.312 ----- ----- RESID 211 (A): 1.089 0.325 ----- 0.266 -1.188 -0.143 RESID 219 (P): ----- -0.143 0.791 0.081 -0.363 ----- RESID 220 (V): 4.701 -0.246 0.521 0.880 -0.425 0.141 RESID 221 (E): 3.414 -0.030 -0.065 0.398 -0.103 -0.088 RESID 222 (P): ----- -0.113 1.028 0.913 0.360 ----- RESID 223 (G): -2.312 ----- -0.550 0.649 ----- -0.336 RESID 224 (G): -0.648 ----- -0.341 0.364 ----- 0.040 RESID 225 (L): -2.917 -0.287 0.881 0.345 -0.239 -0.124 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 102 Average Difference: 0.759 +/- 2.560 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 120 Average Difference: 0.036 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 110 Average Difference: 0.029 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 0.857 ppm Count: 112 Average Difference: -0.122 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 102 Average Difference: -0.265 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 102 Average Difference: -0.004 +/- 0.383 ppm