For BMRB entry 19225: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.610 -0.205 RESID 101 (M): CA 55.657 55.657 55.088 0.569 RESID 101 (M): CB 32.655 32.655 32.674 -0.019 RESID 102 (Q): N 122.307 122.307 125.876 -3.569 RESID 102 (Q): HA 4.371 4.371 4.369 0.002 RESID 102 (Q): CA 55.931 55.931 55.407 0.524 RESID 102 (Q): CB 29.369 29.369 29.710 -0.341 RESID 102 (Q): H 8.489 8.489 8.533 -0.044 RESID 103 (T): N 116.150 116.150 120.448 -4.298 RESID 103 (T): HA 4.296 4.296 4.451 -0.155 RESID 103 (T): CA 61.955 61.955 61.793 0.162 RESID 103 (T): CB 69.897 69.897 70.861 -0.964 RESID 103 (T): H 8.182 8.182 8.350 -0.168 RESID 104 (E): N 123.445 123.445 124.058 -0.613 RESID 104 (E): HA 4.281 4.281 4.345 -0.064 RESID 104 (E): CA 56.205 56.205 56.548 -0.343 RESID 104 (E): CB 30.464 30.464 28.476 1.988 RESID 104 (E): H 8.423 8.423 8.662 -0.239 RESID 105 (E): N 122.562 122.562 121.907 0.655 RESID 105 (E): HA 4.351 4.351 4.220 0.131 RESID 105 (E): CA 55.931 55.931 55.016 0.915 RESID 105 (E): CB 32.107 32.107 31.510 0.597 RESID 105 (E): H 8.340 8.340 7.745 0.595 RESID 106 (Y): N 120.557 120.557 118.577 1.980 RESID 106 (Y): HA 5.020 5.020 4.254 0.766 RESID 106 (Y): CA 57.300 57.300 57.340 -0.040 RESID 106 (Y): CB 41.692 41.692 36.772 4.920 RESID 106 (Y): H 8.287 8.287 7.863 0.424 RESID 107 (V): N 117.827 117.827 117.709 0.118 RESID 107 (V): HA 4.613 4.613 4.135 0.478 RESID 107 (V): CA 59.491 59.491 59.113 0.378 RESID 107 (V): CB 35.393 35.393 35.808 -0.415 RESID 107 (V): H 9.187 9.187 7.505 1.682 RESID 108 (L): N 122.337 122.337 122.812 -0.475 RESID 108 (L): HA 5.007 5.007 4.846 0.161 RESID 108 (L): CA 53.193 53.193 54.913 -1.720 RESID 108 (L): CB 43.882 43.882 43.514 0.368 RESID 108 (L): H 8.287 8.287 8.710 -0.423 RESID 109 (S): N 118.013 118.013 121.162 -3.149 RESID 109 (S): HA 4.851 4.851 4.848 0.003 RESID 109 (S): CA 54.562 54.562 55.953 -1.391 RESID 109 (S): CB 64.420 64.420 62.736 1.684 RESID 109 (S): H 8.974 8.974 8.486 0.488 RESID 110 (P): HA 4.643 4.643 5.268 -0.625 RESID 110 (P): CA 55.902 55.902 61.406 -5.504 RESID 110 (P): CB 30.672 30.672 33.432 -2.760 RESID 111 (L): N 122.242 122.242 117.120 5.122 RESID 111 (L): HA 4.664 4.664 4.665 -0.001 RESID 111 (L): CA 53.193 53.193 54.788 -1.595 RESID 111 (L): CB 40.870 40.870 42.292 -1.422 RESID 111 (L): H 8.460 8.460 7.942 0.518 RESID 112 (F): N 114.591 114.591 114.999 -0.408 RESID 112 (F): HA 4.976 4.976 4.836 0.140 RESID 112 (F): CA 54.288 54.288 54.872 -0.584 RESID 112 (F): CB 40.596 40.596 40.657 -0.061 RESID 112 (F): H 6.530 6.530 6.839 -0.309 RESID 113 (D): N 120.637 120.637 121.690 -1.053 RESID 113 (D): HA 4.982 4.982 4.879 0.103 RESID 113 (D): CA 52.919 52.919 54.860 -1.941 RESID 113 (D): CB 43.335 43.335 41.876 1.459 RESID 113 (D): H 8.851 8.851 8.822 0.029 RESID 114 (L): N 122.704 122.704 122.640 0.064 RESID 114 (L): HA 4.831 4.831 4.909 -0.078 RESID 114 (L): CA 52.919 52.919 51.481 1.438 RESID 114 (L): CB 41.144 41.144 45.945 -4.801 RESID 114 (L): H 8.588 8.588 8.369 0.219 RESID 115 (P): HA 4.447 4.447 4.648 -0.201 RESID 115 (P): CA 63.598 63.598 63.131 0.467 RESID 115 (P): CB 31.560 31.560 31.507 0.053 RESID 116 (A): N 126.266 126.266 126.893 -0.627 RESID 116 (A): HA 4.224 4.224 4.244 -0.020 RESID 116 (A): CA 53.740 53.740 52.495 1.245 RESID 116 (A): CB 19.511 19.511 20.105 -0.594 RESID 116 (A): H 9.280 9.280 8.898 0.382 RESID 117 (S): N 108.944 108.944 110.764 -1.820 RESID 117 (S): HA 4.727 4.727 4.717 0.010 RESID 117 (S): CA 56.205 56.205 56.982 -0.777 RESID 117 (S): CB 66.611 66.611 66.040 0.571 RESID 117 (S): H 7.564 7.564 7.282 0.282 RESID 118 (K): N 123.715 123.715 123.072 0.643 RESID 118 (K): HA 4.020 4.020 4.121 -0.101 RESID 118 (K): CA 59.217 59.217 59.436 -0.219 RESID 118 (K): CB 31.560 31.560 32.350 -0.790 RESID 118 (K): H 9.075 9.075 8.725 0.350 RESID 119 (E): N 119.273 119.273 120.322 -1.049 RESID 119 (E): HA 3.936 3.936 4.112 -0.176 RESID 119 (E): CA 60.586 60.586 59.711 0.875 RESID 119 (E): CB 28.821 28.821 28.891 -0.070 RESID 119 (E): H 8.670 8.670 8.568 0.102 RESID 120 (D): N 120.773 120.773 118.833 1.940 RESID 120 (D): HA 4.418 4.418 4.401 0.017 RESID 120 (D): CA 57.300 57.300 57.005 0.295 RESID 120 (D): CB 41.418 41.418 40.380 1.038 RESID 120 (D): H 7.834 7.834 8.323 -0.489 RESID 121 (L): N 120.542 120.542 121.057 -0.515 RESID 121 (L): HA 3.853 3.853 4.039 -0.186 RESID 121 (L): CA 58.943 58.943 57.913 1.030 RESID 121 (L): CB 41.418 41.418 42.006 -0.588 RESID 121 (L): H 7.891 7.891 8.194 -0.303 RESID 122 (M): N 115.657 115.657 116.873 -1.216 RESID 122 (M): HA 4.259 4.259 4.023 0.236 RESID 122 (M): CA 56.753 56.753 57.740 -0.987 RESID 122 (M): CB 29.917 29.917 31.487 -1.570 RESID 122 (M): H 8.551 8.551 8.331 0.220 RESID 123 (Q): N 119.199 119.199 115.845 3.354 RESID 123 (Q): HA 4.080 4.080 4.088 -0.008 RESID 123 (Q): CA 59.217 59.217 58.273 0.944 RESID 123 (Q): CB 28.274 28.274 27.834 0.440 RESID 123 (Q): H 7.942 7.942 8.541 -0.599 RESID 124 (Q): N 118.714 118.714 117.852 0.862 RESID 124 (Q): HA 4.203 4.203 4.304 -0.101 RESID 124 (Q): CA 58.943 58.943 57.294 1.649 RESID 124 (Q): CB 29.095 29.095 29.098 -0.003 RESID 124 (Q): H 7.905 7.905 7.716 0.189 RESID 125 (L): N 122.726 122.726 121.406 1.320 RESID 125 (L): HA 3.659 3.659 4.197 -0.538 RESID 125 (L): CA 57.574 57.574 56.166 1.408 RESID 125 (L): CB 42.513 42.513 41.643 0.870 RESID 125 (L): H 9.034 9.034 8.182 0.852 RESID 126 (Q): N 114.405 114.405 116.669 -2.264 RESID 126 (Q): HA 3.841 3.841 4.228 -0.387 RESID 126 (Q): CA 58.396 58.396 57.144 1.252 RESID 126 (Q): CB 28.000 28.000 28.824 -0.824 RESID 126 (Q): H 7.437 7.437 7.752 -0.315 RESID 127 (V): N 115.174 115.174 116.457 -1.283 RESID 127 (V): HA 3.960 3.960 4.266 -0.306 RESID 127 (V): CA 64.146 64.146 63.404 0.743 RESID 127 (V): CB 33.203 33.203 33.265 -0.062 RESID 127 (V): H 7.056 7.056 7.820 -0.764 RESID 128 (Q): N 116.167 116.167 117.178 -1.011 RESID 128 (Q): HA 4.355 4.355 4.717 -0.362 RESID 128 (Q): CA 57.574 57.574 53.977 3.597 RESID 128 (Q): CB 30.738 30.738 26.776 3.962 RESID 128 (Q): H 8.323 8.323 8.028 0.295 RESID 129 (K): N 113.827 113.827 119.617 -5.790 RESID 129 (K): HA 3.646 3.646 3.908 -0.262 RESID 129 (K): CA 60.586 60.586 58.790 1.796 RESID 129 (K): CB 30.191 30.191 31.509 -1.318 RESID 129 (K): H 8.621 8.621 7.480 1.141 RESID 130 (A): N 120.394 120.394 120.498 -0.104 RESID 130 (A): HA 4.976 4.976 4.812 0.164 RESID 130 (A): CA 51.002 51.002 50.547 0.455 RESID 130 (A): CB 22.249 22.249 19.541 2.708 RESID 130 (A): H 7.891 7.891 7.554 0.337 RESID 131 (M): N 117.794 117.794 120.874 -3.080 RESID 131 (M): HA 4.578 4.578 5.267 -0.689 RESID 131 (M): CA 54.836 54.836 53.409 1.427 RESID 131 (M): CB 38.132 38.132 36.840 1.292 RESID 131 (M): H 8.715 8.715 9.069 -0.354 RESID 132 (L): N 123.183 123.183 121.448 1.735 RESID 132 (L): HA 4.171 4.171 4.592 -0.421 RESID 132 (L): CA 55.931 55.931 55.361 0.570 RESID 132 (L): CB 43.335 43.335 43.648 -0.313 RESID 132 (L): H 6.916 6.916 8.720 -1.804 RESID 133 (E): N 128.994 128.994 122.222 6.772 RESID 133 (E): HA 4.395 4.395 4.557 -0.162 RESID 133 (E): CA 57.026 57.026 58.330 -1.304 RESID 133 (E): CB 32.381 32.381 31.643 0.738 RESID 133 (E): H 9.586 9.586 9.192 0.394 RESID 134 (S): N 110.557 110.557 112.160 -1.603 RESID 134 (S): HA 4.768 4.768 4.868 -0.100 RESID 134 (S): CA 57.300 57.300 58.148 -0.848 RESID 134 (S): CB 65.241 65.241 66.599 -1.358 RESID 134 (S): H 7.782 7.782 7.664 0.118 RESID 135 (T): N 110.147 110.147 113.696 -3.549 RESID 135 (T): HA 5.054 5.054 5.109 -0.055 RESID 135 (T): CA 59.217 59.217 60.482 -1.265 RESID 135 (T): CB 72.909 72.909 70.882 2.027 RESID 135 (T): H 8.304 8.304 8.547 -0.243 RESID 136 (E): N 120.953 120.953 123.226 -2.273 RESID 136 (E): HA 4.524 4.524 4.848 -0.324 RESID 136 (E): CA 55.110 55.110 54.614 0.496 RESID 136 (E): CB 33.203 33.203 32.524 0.679 RESID 136 (E): H 8.648 8.648 9.135 -0.487 RESID 137 (Y): N 126.389 126.389 121.819 4.570 RESID 137 (Y): HA 4.706 4.706 4.476 0.230 RESID 137 (Y): CA 57.848 57.848 56.951 0.897 RESID 137 (Y): CB 38.406 38.406 39.324 -0.918 RESID 137 (Y): H 8.889 8.889 9.024 -0.135 RESID 138 (V): N 127.128 127.128 121.938 5.190 RESID 138 (V): HA 4.273 4.273 4.618 -0.345 RESID 138 (V): CA 60.586 60.586 58.800 1.786 RESID 138 (V): CB 32.655 32.655 32.531 0.124 RESID 138 (V): H 7.828 7.828 8.368 -0.540 RESID 139 (P): HA 4.410 4.410 4.393 0.017 RESID 139 (P): CA 63.872 63.872 63.799 0.073 RESID 139 (P): CB 32.107 32.107 30.869 1.238 RESID 140 (G): N 111.669 111.669 113.259 -1.590 RESID 140 (G): CA 46.073 46.073 45.059 1.014 RESID 140 (G): H 8.869 8.869 8.446 0.423 RESID 141 (S): N 113.461 113.461 116.976 -3.515 RESID 141 (S): HA 4.854 4.854 4.709 0.145 RESID 141 (S): CA 57.300 57.300 57.145 0.155 RESID 141 (S): CB 65.789 65.789 65.899 -0.110 RESID 141 (S): H 7.852 7.852 7.863 -0.011 RESID 142 (T): N 117.213 117.213 122.290 -5.077 RESID 142 (T): HA 4.424 4.424 3.611 0.813 RESID 142 (T): CA 60.586 60.586 62.763 -2.177 RESID 142 (T): CB 66.884 66.884 67.167 -0.283 RESID 142 (T): H 8.722 8.722 8.588 0.134 RESID 143 (S): N 114.963 114.963 116.510 -1.547 RESID 143 (S): HA 5.512 5.512 5.182 0.330 RESID 143 (S): CA 56.753 56.753 57.551 -0.798 RESID 143 (S): CB 66.337 66.337 66.830 -0.493 RESID 143 (S): H 7.856 7.856 8.478 -0.622 RESID 144 (M): N 123.663 123.663 120.159 3.504 RESID 144 (M): HA 4.811 4.811 4.973 -0.162 RESID 144 (M): CA 54.014 54.014 53.964 0.050 RESID 144 (M): CB 37.036 37.036 37.490 -0.454 RESID 144 (M): H 9.000 9.000 8.722 0.278 RESID 145 (K): N 125.649 125.649 124.801 0.848 RESID 145 (K): HA 4.735 4.735 5.182 -0.447 RESID 145 (K): CA 54.288 54.288 53.716 0.572 RESID 145 (K): CB 34.846 34.846 36.727 -1.881 RESID 145 (K): H 8.782 8.782 9.083 -0.301 RESID 146 (G): N 111.190 111.190 111.722 -0.532 RESID 146 (G): CA 43.882 43.882 43.413 0.469 RESID 146 (G): H 7.960 7.960 7.935 0.025 RESID 147 (I): N 119.909 119.909 122.957 -3.048 RESID 147 (I): HA 4.841 4.841 5.113 -0.272 RESID 147 (I): CA 58.396 58.396 59.221 -0.825 RESID 147 (I): CB 38.132 38.132 39.713 -1.581 RESID 147 (I): H 8.070 8.070 7.965 0.105 RESID 148 (I): N 129.024 129.024 128.971 0.053 RESID 148 (I): HA 4.521 4.521 4.639 -0.118 RESID 148 (I): CA 59.217 59.217 60.257 -1.040 RESID 148 (I): CB 41.965 41.965 40.488 1.477 RESID 148 (I): H 9.848 9.848 9.509 0.339 RESID 149 (R): N 128.476 128.476 128.009 0.467 RESID 149 (R): HA 5.242 5.242 5.523 -0.281 RESID 149 (R): CA 53.193 53.193 53.934 -0.742 RESID 149 (R): CB 31.286 31.286 32.202 -0.916 RESID 149 (R): H 8.847 8.847 9.359 -0.512 RESID 150 (V): N 117.388 117.388 122.342 -4.954 RESID 150 (V): HA 5.157 5.157 5.109 0.048 RESID 150 (V): CA 57.574 57.574 58.203 -0.629 RESID 150 (V): CB 34.024 34.024 35.158 -1.134 RESID 150 (V): H 8.866 8.866 9.162 -0.296 RESID 151 (L): N 121.468 121.468 124.414 -2.946 RESID 151 (L): HA 4.420 4.420 4.708 -0.288 RESID 151 (L): CA 54.288 54.288 53.065 1.223 RESID 151 (L): CB 44.430 44.430 42.626 1.804 RESID 151 (L): H 8.405 8.405 7.749 0.656 RESID 152 (N): N 127.400 127.400 125.013 2.387 RESID 152 (N): HA 4.682 4.682 4.654 0.028 RESID 152 (N): CA 53.467 53.467 53.748 -0.281 RESID 152 (N): CB 35.941 35.941 38.329 -2.388 RESID 152 (N): H 9.019 9.019 8.721 0.298 RESID 153 (I): N 119.199 119.199 118.833 0.366 RESID 153 (I): HA 4.302 4.302 4.570 -0.268 RESID 153 (I): CA 61.408 61.408 60.511 0.897 RESID 153 (I): CB 39.227 39.227 38.572 0.655 RESID 153 (I): H 7.922 7.922 7.906 0.016 RESID 154 (S): N 112.583 112.583 115.166 -2.583 RESID 154 (S): HA 4.535 4.535 4.637 -0.102 RESID 154 (S): CA 57.026 57.026 58.046 -1.020 RESID 154 (S): CB 65.515 65.515 65.195 0.320 RESID 154 (S): H 7.393 7.393 7.585 -0.192 RESID 155 (F): N 123.790 123.790 125.450 -1.660 RESID 155 (F): HA 4.422 4.422 4.357 0.065 RESID 155 (F): CA 60.312 60.312 59.805 0.507 RESID 155 (F): CB 38.953 38.953 39.983 -1.030 RESID 155 (F): H 8.744 8.744 8.821 -0.077 RESID 156 (E): N 119.425 119.425 120.043 -0.618 RESID 156 (E): HA 4.279 4.279 4.207 0.072 RESID 156 (E): CA 56.479 56.479 55.834 0.645 RESID 156 (E): CB 29.917 29.917 28.451 1.466 RESID 156 (E): H 8.365 8.365 8.665 -0.300 RESID 157 (K): N 122.539 122.539 121.674 0.865 RESID 157 (K): HA 4.912 4.912 4.840 0.072 RESID 157 (K): CA 55.657 55.657 54.097 1.560 RESID 157 (K): CB 37.036 37.036 35.858 1.178 RESID 157 (K): H 8.172 8.172 7.767 0.405 RESID 158 (L): N 122.891 122.891 123.270 -0.379 RESID 158 (L): HA 4.380 4.380 4.603 -0.223 RESID 158 (L): CA 54.836 54.836 53.928 0.908 RESID 158 (L): CB 46.347 46.347 46.298 0.049 RESID 158 (L): H 8.542 8.542 8.347 0.195 RESID 159 (V): N 123.985 123.985 123.762 0.223 RESID 159 (V): HA 4.426 4.426 4.415 0.011 RESID 159 (V): CA 61.134 61.134 61.395 -0.261 RESID 159 (V): CB 33.477 33.477 31.846 1.631 RESID 159 (V): H 8.722 8.722 8.387 0.335 RESID 160 (Y): N 123.086 123.086 127.535 -4.449 RESID 160 (Y): HA 5.334 5.334 5.000 0.334 RESID 160 (Y): CA 55.383 55.383 57.108 -1.725 RESID 160 (Y): CB 42.239 42.239 40.983 1.256 RESID 160 (Y): H 9.036 9.036 9.139 -0.103 RESID 161 (V): N 121.753 121.753 124.728 -2.975 RESID 161 (V): HA 4.394 4.394 4.701 -0.307 RESID 161 (V): CA 61.408 61.408 61.338 0.070 RESID 161 (V): CB 32.929 32.929 31.668 1.261 RESID 161 (V): H 9.291 9.291 9.350 -0.059 RESID 162 (R): N 129.832 129.832 128.027 1.805 RESID 162 (R): HA 5.475 5.475 5.142 0.333 RESID 162 (R): CA 55.110 55.110 55.294 -0.184 RESID 162 (R): CB 31.286 31.286 33.491 -2.205 RESID 162 (R): H 8.857 8.857 9.497 -0.640 RESID 163 (M): N 125.116 125.116 120.733 4.383 RESID 163 (M): HA 5.978 5.978 5.581 0.397 RESID 163 (M): CA 53.193 53.193 53.215 -0.022 RESID 163 (M): CB 38.406 38.406 36.430 1.976 RESID 163 (M): H 9.483 9.483 8.455 1.028 RESID 164 (S): N 112.107 112.107 113.862 -1.755 RESID 164 (S): HA 4.554 4.554 4.550 0.004 RESID 164 (S): CA 57.026 57.026 57.561 -0.535 RESID 164 (S): CB 64.146 64.146 64.654 -0.508 RESID 164 (S): H 8.636 8.636 8.338 0.298 RESID 165 (L): N 128.731 128.731 126.858 1.873 RESID 165 (L): HA 4.874 4.874 4.534 0.340 RESID 165 (L): CA 54.288 54.288 53.638 0.650 RESID 165 (L): CB 42.513 42.513 41.791 0.722 RESID 165 (L): H 9.082 9.082 8.765 0.317 RESID 166 (D): N 121.872 121.872 119.395 2.477 RESID 166 (D): HA 4.750 4.750 4.797 -0.047 RESID 166 (D): CA 52.097 52.097 52.321 -0.224 RESID 166 (D): CB 40.049 40.049 43.331 -3.282 RESID 166 (D): H 8.276 8.276 7.225 1.051 RESID 167 (D): N 118.123 118.123 118.939 -0.816 RESID 167 (D): HA 4.136 4.136 4.672 -0.536 RESID 167 (D): CA 56.205 56.205 55.612 0.593 RESID 167 (D): CB 38.679 38.679 40.801 -2.123 RESID 167 (D): H 8.908 8.908 8.656 0.252 RESID 168 (W): N 108.312 108.312 116.245 -7.933 RESID 168 (W): HA 3.802 3.802 4.366 -0.564 RESID 168 (W): CA 58.669 58.669 57.898 0.771 RESID 168 (W): CB 24.166 24.166 26.145 -1.979 RESID 168 (W): H 8.260 8.260 7.712 0.548 RESID 169 (Q): N 123.579 123.579 116.823 6.756 RESID 169 (Q): HA 4.101 4.101 4.535 -0.434 RESID 169 (Q): CA 59.491 59.491 56.310 3.181 RESID 169 (Q): CB 28.548 28.548 30.583 -2.035 RESID 169 (Q): H 7.656 7.656 9.293 -1.637 RESID 170 (T): N 113.203 113.203 114.053 -0.850 RESID 170 (T): HA 4.487 4.487 4.527 -0.040 RESID 170 (T): CA 60.860 60.860 61.329 -0.469 RESID 170 (T): CB 72.909 72.909 70.109 2.800 RESID 170 (T): H 9.892 9.892 7.667 2.225 RESID 171 (H): N 113.176 113.176 121.802 -8.626 RESID 171 (H): HA 5.393 5.393 5.363 0.030 RESID 171 (H): CA 55.383 55.383 54.894 0.489 RESID 171 (H): CB 33.203 33.203 31.376 1.827 RESID 171 (H): H 7.870 7.870 8.189 -0.319 RESID 172 (Y): N 118.397 118.397 121.411 -3.014 RESID 172 (Y): HA 4.750 4.750 4.515 0.235 RESID 172 (Y): CA 57.300 57.300 56.133 1.167 RESID 172 (Y): CB 41.692 41.692 38.165 3.527 RESID 172 (Y): H 9.040 9.040 8.195 0.845 RESID 173 (D): N 124.367 124.367 120.220 4.147 RESID 173 (D): HA 5.653 5.653 4.655 0.998 RESID 173 (D): CA 53.467 53.467 55.963 -2.496 RESID 173 (D): CB 41.965 41.965 39.731 2.233 RESID 173 (D): H 8.454 8.454 8.556 -0.102 RESID 174 (I): N 125.740 125.740 122.310 3.430 RESID 174 (I): HA 4.227 4.227 4.170 0.057 RESID 174 (I): CA 60.586 60.586 60.485 0.101 RESID 174 (I): CB 41.144 41.144 39.534 1.610 RESID 174 (I): H 9.567 9.567 8.916 0.651 RESID 175 (L): N 129.668 129.668 130.643 -0.975 RESID 175 (L): HA 4.195 4.195 4.213 -0.018 RESID 175 (L): CA 55.110 55.110 53.705 1.405 RESID 175 (L): CB 42.239 42.239 41.944 0.295 RESID 175 (L): H 8.662 8.662 8.523 0.139 RESID 176 (A): N 132.270 132.270 130.856 1.414 RESID 176 (A): HA 4.711 4.711 4.358 0.353 RESID 176 (A): CA 51.550 51.550 51.955 -0.405 RESID 176 (A): CB 19.785 19.785 20.184 -0.399 RESID 176 (A): H 8.921 8.921 8.519 0.402 RESID 177 (E): N 120.299 120.299 121.196 -0.897 RESID 177 (E): HA 4.754 4.754 4.614 0.140 RESID 177 (E): CA 54.836 54.836 54.752 0.084 RESID 177 (E): CB 32.655 32.655 30.638 2.017 RESID 177 (E): H 9.131 9.131 8.781 0.350 RESID 178 (Y): N 127.129 127.129 127.256 -0.127 RESID 178 (Y): HA 3.272 3.272 3.407 -0.135 RESID 178 (Y): CA 58.396 58.396 57.825 0.571 RESID 178 (Y): CB 38.132 38.132 38.360 -0.228 RESID 178 (Y): H 9.078 9.078 8.684 0.394 RESID 179 (V): N 132.469 132.469 129.279 3.190 RESID 179 (V): HA 3.935 3.935 4.057 -0.122 RESID 179 (V): CA 59.765 59.765 59.442 0.323 RESID 179 (V): CB 31.012 31.012 31.646 -0.634 RESID 179 (V): H 7.741 7.741 8.442 -0.701 RESID 180 (P): HA 3.996 3.996 4.244 -0.248 RESID 180 (P): CA 63.598 63.598 64.120 -0.522 RESID 180 (P): CB 32.107 32.107 31.727 0.380 RESID 181 (N): N 115.296 115.296 117.065 -1.769 RESID 181 (N): HA 4.488 4.488 4.484 0.004 RESID 181 (N): CA 54.562 54.562 54.505 0.056 RESID 181 (N): CB 37.584 37.584 37.166 0.418 RESID 181 (N): H 8.698 8.698 8.703 -0.005 RESID 182 (S): N 112.170 112.170 112.918 -0.748 RESID 182 (S): HA 4.150 4.150 4.255 -0.105 RESID 182 (S): CA 59.491 59.491 60.142 -0.651 RESID 182 (S): CB 63.872 63.872 63.950 -0.078 RESID 182 (S): H 7.754 7.754 7.741 0.013 RESID 183 (C): N 124.382 124.382 123.436 0.946 RESID 183 (C): HA 5.252 5.252 4.715 0.537 RESID 183 (C): CA 59.217 59.217 60.754 -1.537 RESID 183 (C): CB 28.548 28.548 29.085 -0.537 RESID 183 (C): H 8.115 8.115 7.786 0.329 RESID 184 (D): N 130.284 130.284 128.463 1.821 RESID 184 (D): HA 4.894 4.894 4.806 0.088 RESID 184 (D): CA 52.371 52.371 52.990 -0.619 RESID 184 (D): CB 40.322 40.322 40.729 -0.407 RESID 184 (D): H 8.748 8.748 8.473 0.275 RESID 185 (G): N 113.783 113.783 108.344 5.439 RESID 185 (G): CA 45.799 45.799 45.792 0.007 RESID 185 (G): H 8.727 8.727 7.862 0.865 RESID 186 (E): N 120.957 120.957 119.437 1.520 RESID 186 (E): HA 4.417 4.417 4.483 -0.066 RESID 186 (E): CA 58.122 58.122 57.327 0.795 RESID 186 (E): CB 31.834 31.834 31.573 0.261 RESID 186 (E): H 8.075 8.075 8.429 -0.354 RESID 187 (T): N 111.439 111.439 110.589 0.850 RESID 187 (T): HA 5.408 5.408 5.100 0.308 RESID 187 (T): CA 59.765 59.765 60.156 -0.390 RESID 187 (T): CB 74.004 74.004 71.932 2.072 RESID 187 (T): H 8.859 8.859 7.584 1.275 RESID 188 (D): N 117.200 117.200 122.841 -5.641 RESID 188 (D): HA 4.929 4.929 5.193 -0.264 RESID 188 (D): CA 53.740 53.740 53.985 -0.245 RESID 188 (D): CB 47.442 47.442 44.343 3.099 RESID 188 (D): H 8.265 8.265 9.067 -0.802 RESID 189 (Q): N 114.492 114.492 118.696 -4.204 RESID 189 (Q): HA 5.647 5.647 5.576 0.071 RESID 189 (Q): CA 54.288 54.288 54.777 -0.489 RESID 189 (Q): CB 32.381 32.381 32.329 0.052 RESID 189 (Q): H 8.130 8.130 8.479 -0.349 RESID 190 (F): N 118.210 118.210 122.742 -4.532 RESID 190 (F): HA 5.087 5.087 5.429 -0.342 RESID 190 (F): CA 55.931 55.931 55.952 -0.021 RESID 190 (F): CB 44.156 44.156 43.538 0.617 RESID 190 (F): H 9.135 9.135 9.620 -0.485 RESID 191 (S): N 117.213 117.213 115.018 2.195 RESID 191 (S): HA 5.711 5.711 6.055 -0.344 RESID 191 (S): CA 56.205 56.205 56.418 -0.213 RESID 191 (S): CB 67.158 67.158 66.927 0.231 RESID 191 (S): H 10.154 10.154 9.277 0.877 RESID 192 (F): N 116.627 116.627 117.664 -1.037 RESID 192 (F): HA 5.079 5.079 5.052 0.027 RESID 192 (F): CA 56.205 56.205 56.740 -0.535 RESID 192 (F): CB 41.418 41.418 42.210 -0.792 RESID 192 (F): H 8.370 8.370 8.368 0.002 RESID 193 (K): N 120.052 120.052 121.171 -1.119 RESID 193 (K): HA 4.993 4.993 4.804 0.189 RESID 193 (K): CA 54.836 54.836 54.851 -0.015 RESID 193 (K): CB 36.215 36.215 34.899 1.316 RESID 193 (K): H 8.258 8.258 8.048 0.210 RESID 194 (I): N 122.112 122.112 122.007 0.105 RESID 194 (I): HA 4.297 4.297 4.453 -0.156 RESID 194 (I): CA 60.312 60.312 59.776 0.535 RESID 194 (I): CB 42.787 42.787 41.546 1.241 RESID 194 (I): H 8.506 8.506 8.472 0.034 RESID 195 (S): N 120.869 120.869 115.770 5.099 RESID 195 (S): HA 5.037 5.037 4.563 0.474 RESID 195 (S): CA 57.026 57.026 58.285 -1.259 RESID 195 (S): CB 65.241 65.241 63.715 1.526 RESID 195 (S): H 8.476 8.476 8.279 0.197 RESID 196 (L): N 124.651 124.651 118.115 6.536 RESID 196 (L): HA 4.727 4.727 4.407 0.320 RESID 196 (L): CA 54.014 54.014 55.452 -1.438 RESID 196 (L): CB 43.608 43.608 42.221 1.387 RESID 196 (L): H 8.235 8.235 8.262 -0.027 RESID 197 (V): N 118.330 118.330 112.589 5.741 RESID 197 (V): HA 4.678 4.678 4.633 0.045 RESID 197 (V): CA 58.396 58.396 58.629 -0.233 RESID 197 (V): CB 32.107 32.107 31.681 0.425 RESID 197 (V): H 8.085 8.085 8.188 -0.103 RESID 198 (P): HA 4.574 4.574 4.396 0.178 RESID 198 (P): CA 62.503 62.503 66.126 -3.623 RESID 198 (P): CB 32.381 32.381 29.825 2.556 RESID 199 (P): HA 4.463 4.463 4.172 0.291 RESID 199 (P): CA 63.872 63.872 64.213 -0.341 RESID 199 (P): CB 33.203 33.203 31.133 2.070 RESID 200 (Y): N 123.827 123.827 115.868 7.959 RESID 200 (Y): HA 4.307 4.307 4.740 -0.433 RESID 200 (Y): CA 58.669 58.669 58.532 0.137 RESID 200 (Y): CB 38.406 38.406 39.969 -1.563 RESID 200 (Y): H 8.639 8.639 8.039 0.600 RESID 201 (Q): N 119.372 119.372 119.002 0.370 RESID 201 (Q): HA 3.944 3.944 4.635 -0.691 RESID 201 (Q): CA 54.836 54.836 55.916 -1.080 RESID 201 (Q): CB 28.000 28.000 31.438 -3.438 RESID 201 (Q): H 7.122 7.122 7.858 -0.736 RESID 202 (K): N 123.738 123.738 122.387 1.351 RESID 202 (K): HA 4.135 4.135 4.752 -0.617 RESID 202 (K): CA 55.110 55.110 55.931 -0.821 RESID 202 (K): CB 34.298 34.298 32.477 1.821 RESID 202 (K): H 7.218 7.218 8.642 -1.424 RESID 203 (D): N 122.644 122.644 119.881 2.763 RESID 203 (D): HA 4.422 4.422 4.691 -0.269 RESID 203 (D): CA 56.205 56.205 54.916 1.288 RESID 203 (D): CB 41.692 41.692 41.201 0.491 RESID 203 (D): H 8.812 8.812 8.340 0.472 RESID 204 (G): N 114.956 114.956 107.934 7.022 RESID 204 (G): CA 45.525 45.525 45.124 0.401 RESID 204 (G): H 9.092 9.092 7.684 1.408 RESID 205 (S): N 117.200 117.200 116.105 1.095 RESID 205 (S): HA 4.463 4.463 4.284 0.179 RESID 205 (S): CA 59.765 59.765 60.238 -0.473 RESID 205 (S): CB 64.146 64.146 63.766 0.380 RESID 205 (S): H 7.865 7.865 8.666 -0.801 RESID 206 (K): N 122.239 122.239 116.717 5.522 RESID 206 (K): HA 5.315 5.315 4.281 1.034 RESID 206 (K): CA 55.110 55.110 56.748 -1.638 RESID 206 (K): CB 35.393 35.393 32.258 3.135 RESID 206 (K): H 8.603 8.603 7.472 1.131 RESID 207 (V): N 121.460 121.460 119.555 1.905 RESID 207 (V): HA 4.541 4.541 4.183 0.358 RESID 207 (V): CA 60.586 60.586 62.758 -2.172 RESID 207 (V): CB 35.120 35.120 34.778 0.342 RESID 207 (V): H 8.955 8.955 8.554 0.401 RESID 208 (E): N 124.434 124.434 129.618 -5.184 RESID 208 (E): HA 5.900 5.900 4.872 1.028 RESID 208 (E): CA 54.288 54.288 54.619 -0.331 RESID 208 (E): CB 35.120 35.120 30.919 4.201 RESID 208 (E): H 8.220 8.220 8.420 -0.200 RESID 209 (F): N 115.263 115.263 121.501 -6.238 RESID 209 (F): HA 6.474 6.474 6.061 0.413 RESID 209 (F): CA 56.205 56.205 55.504 0.701 RESID 209 (F): CB 42.513 42.513 42.173 0.340 RESID 209 (F): H 9.581 9.581 7.722 1.859 RESID 210 (C): N 115.055 115.055 117.059 -2.004 RESID 210 (C): HA 5.133 5.133 5.170 -0.037 RESID 210 (C): CA 55.931 55.931 57.032 -1.101 RESID 210 (C): CB 30.738 30.738 32.582 -1.844 RESID 210 (C): H 9.632 9.632 9.581 0.051 RESID 211 (I): N 120.292 120.292 122.456 -2.164 RESID 211 (I): HA 4.826 4.826 5.054 -0.228 RESID 211 (I): CA 60.860 60.860 60.235 0.625 RESID 211 (I): CB 41.418 41.418 40.333 1.085 RESID 211 (I): H 9.042 9.042 8.536 0.506 RESID 212 (R): N 128.279 128.279 128.267 0.012 RESID 212 (R): HA 4.210 4.210 3.913 0.297 RESID 212 (R): CA 54.562 54.562 54.609 -0.047 RESID 212 (R): CB 32.929 32.929 30.967 1.962 RESID 212 (R): H 9.115 9.115 9.232 -0.117 RESID 213 (Y): N 129.561 129.561 130.588 -1.027 RESID 213 (Y): HA 5.469 5.469 5.529 -0.060 RESID 213 (Y): CA 52.645 52.645 54.384 -1.739 RESID 213 (Y): CB 39.501 39.501 39.157 0.344 RESID 213 (Y): H 9.255 9.255 9.092 0.163 RESID 214 (E): N 127.490 127.490 129.893 -2.403 RESID 214 (E): HA 4.528 4.528 4.370 0.158 RESID 214 (E): CA 55.931 55.931 55.903 0.028 RESID 214 (E): CB 30.738 30.738 30.265 0.473 RESID 214 (E): H 9.442 9.442 8.229 1.213 RESID 215 (T): N 112.986 112.986 115.895 -2.909 RESID 215 (T): HA 5.064 5.064 5.143 -0.079 RESID 215 (T): CA 59.765 59.765 58.946 0.819 RESID 215 (T): CB 73.183 73.183 71.910 1.273 RESID 215 (T): H 7.566 7.566 8.357 -0.791 RESID 216 (S): N 113.374 113.374 116.603 -3.229 RESID 216 (S): HA 4.360 4.360 4.298 0.062 RESID 216 (S): CA 60.039 60.039 61.226 -1.187 RESID 216 (S): CB 62.777 62.777 63.218 -0.441 RESID 216 (S): H 8.069 8.069 8.678 -0.609 RESID 217 (V): N 112.866 112.866 114.150 -1.284 RESID 217 (V): HA 4.534 4.534 4.490 0.044 RESID 217 (V): CA 60.586 60.586 60.823 -0.237 RESID 217 (V): CB 31.286 31.286 31.261 0.025 RESID 217 (V): H 7.965 7.965 7.267 0.698 RESID 218 (G): N 109.366 109.366 109.043 0.323 RESID 218 (G): CA 44.430 44.430 44.274 0.156 RESID 218 (G): H 6.900 6.900 7.462 -0.562 RESID 219 (T): N 119.025 119.025 117.772 1.253 RESID 219 (T): HA 4.779 4.779 4.921 -0.142 RESID 219 (T): CA 61.682 61.682 62.746 -1.065 RESID 219 (T): CB 69.897 69.897 69.166 0.731 RESID 219 (T): H 8.128 8.128 8.078 0.050 RESID 220 (F): N 127.441 127.441 128.202 -0.761 RESID 220 (F): HA 4.859 4.859 4.749 0.110 RESID 220 (F): CA 56.753 56.753 57.508 -0.755 RESID 220 (F): CB 41.418 41.418 40.288 1.130 RESID 220 (F): H 9.157 9.157 9.301 -0.144 RESID 221 (W): N 123.708 123.708 126.465 -2.757 RESID 221 (W): HA 5.606 5.606 5.222 0.384 RESID 221 (W): CA 55.931 55.931 56.661 -0.730 RESID 221 (W): CB 31.012 31.012 30.572 0.440 RESID 221 (W): H 9.078 9.078 8.875 0.203 RESID 222 (S): N 118.923 118.923 120.587 -1.664 RESID 222 (S): HA 5.132 5.132 4.655 0.477 RESID 222 (S): CA 57.026 57.026 58.380 -1.354 RESID 222 (S): CB 64.968 64.968 62.554 2.414 RESID 222 (S): H 9.642 9.642 9.268 0.374 RESID 223 (N): N 124.936 124.936 125.676 -0.740 RESID 223 (N): HA 4.670 4.670 4.765 -0.095 RESID 223 (N): CA 51.550 51.550 52.751 -1.201 RESID 223 (N): CB 37.858 37.858 41.515 -3.657 RESID 223 (N): H 9.004 9.004 8.151 0.853 RESID 224 (N): HA 4.190 4.190 4.838 -0.648 RESID 224 (N): CA 52.371 52.371 51.216 1.155 RESID 224 (N): CB 35.667 35.667 41.535 -5.868 RESID 225 (N): N 115.920 115.920 117.522 -1.602 RESID 225 (N): HA 4.327 4.327 4.551 -0.224 RESID 225 (N): CA 54.288 54.288 53.779 0.509 RESID 225 (N): CB 37.310 37.310 38.710 -1.400 RESID 225 (N): H 8.768 8.768 8.677 0.091 RESID 226 (G): N 104.550 104.550 106.657 -2.107 RESID 226 (G): CA 45.251 45.251 45.234 0.016 RESID 226 (G): H 7.444 7.444 7.923 -0.479 RESID 227 (T): N 111.964 111.964 116.549 -4.585 RESID 227 (T): HA 4.298 4.298 4.457 -0.159 RESID 227 (T): CA 61.682 61.682 60.959 0.723 RESID 227 (T): CB 70.444 70.444 67.571 2.873 RESID 227 (T): H 7.176 7.176 8.098 -0.922 RESID 228 (N): HA 4.015 4.015 4.249 -0.234 RESID 228 (N): CA 55.110 55.110 55.349 -0.239 RESID 228 (N): CB 38.406 38.406 38.886 -0.480 RESID 229 (Y): N 119.605 119.605 114.031 5.574 RESID 229 (Y): HA 3.896 3.896 2.900 0.996 RESID 229 (Y): CA 58.669 58.669 55.061 3.608 RESID 229 (Y): CB 37.036 37.036 37.122 -0.086 RESID 229 (Y): H 8.355 8.355 7.654 0.701 RESID 230 (T): N 118.972 118.972 117.652 1.320 RESID 230 (T): HA 5.558 5.558 4.405 1.153 RESID 230 (T): CA 62.503 62.503 63.556 -1.053 RESID 230 (T): CB 70.444 70.444 68.750 1.694 RESID 230 (T): H 8.069 8.069 7.745 0.324 RESID 231 (L): N 125.108 125.108 128.465 -3.357 RESID 231 (L): HA 5.262 5.262 5.227 0.035 RESID 231 (L): CA 53.193 53.193 53.556 -0.363 RESID 231 (L): CB 46.347 46.347 45.187 1.160 RESID 231 (L): H 9.366 9.366 8.670 0.696 RESID 232 (V): N 118.868 118.868 117.613 1.255 RESID 232 (V): HA 4.981 4.981 4.621 0.360 RESID 232 (V): CA 59.491 59.491 60.303 -0.812 RESID 232 (V): CB 35.120 35.120 32.395 2.725 RESID 232 (V): H 9.057 9.057 8.579 0.478 RESID 233 (C): N 127.646 127.646 127.731 -0.085 RESID 233 (C): HA 5.037 5.037 4.300 0.737 RESID 233 (C): CA 58.122 58.122 60.854 -2.732 RESID 233 (C): CB 27.452 27.452 25.288 2.163 RESID 233 (C): H 8.975 8.975 9.145 -0.170 RESID 234 (Q): N 127.581 127.581 119.209 8.372 RESID 234 (Q): HA 5.188 5.188 4.574 0.614 RESID 234 (Q): CA 54.014 54.014 54.134 -0.120 RESID 234 (Q): CB 32.655 32.655 31.597 1.058 RESID 234 (Q): H 9.224 9.224 8.240 0.984 RESID 235 (K): N 124.479 124.479 122.349 2.130 RESID 235 (K): HA 4.030 4.030 4.883 -0.853 RESID 235 (K): CA 56.753 56.753 55.732 1.021 RESID 235 (K): CB 33.203 33.203 33.711 -0.508 RESID 235 (K): H 8.909 8.909 8.582 0.327 RESID 236 (K): N 127.561 127.561 121.361 6.200 RESID 236 (K): HA 4.066 4.066 4.122 -0.056 RESID 236 (K): CA 56.752 56.752 58.814 -2.062 RESID 236 (K): CB 33.395 33.395 33.044 0.351 RESID 236 (K): H 8.419 8.419 8.228 0.191 N HA C CA CB H RESID 102 (Q): -3.569 0.002 ----- 0.524 -0.341 -0.044 RESID 103 (T): -4.298 -0.155 ----- 0.162 -0.964 -0.168 RESID 104 (E): -0.613 -0.064 ----- -0.343 1.988 -0.239 RESID 105 (E): 0.655 0.131 ----- 0.915 0.597 0.595 RESID 106 (Y): 1.980 0.766 ----- -0.040 4.920 0.424 RESID 107 (V): 0.118 0.478 ----- 0.378 -0.415 1.682 RESID 108 (L): -0.475 0.161 ----- -1.720 0.368 -0.423 RESID 109 (S): -3.149 0.003 ----- -1.391 1.684 0.488 RESID 110 (P): ----- -0.625 ----- -5.504 -2.760 ----- RESID 111 (L): 5.122 -0.001 ----- -1.595 -1.422 0.518 RESID 112 (F): -0.408 0.140 ----- -0.584 -0.061 -0.309 RESID 113 (D): -1.053 0.103 ----- -1.941 1.459 0.029 RESID 114 (L): 0.064 -0.078 ----- 1.438 -4.801 0.219 RESID 115 (P): ----- -0.201 ----- 0.467 0.053 ----- RESID 116 (A): -0.627 -0.020 ----- 1.245 -0.594 0.382 RESID 117 (S): -1.820 0.010 ----- -0.777 0.571 0.282 RESID 118 (K): 0.643 -0.101 ----- -0.219 -0.790 0.350 RESID 119 (E): -1.049 -0.176 ----- 0.875 -0.070 0.102 RESID 120 (D): 1.940 0.017 ----- 0.295 1.038 -0.489 RESID 121 (L): -0.515 -0.186 ----- 1.030 -0.588 -0.303 RESID 122 (M): -1.216 0.236 ----- -0.987 -1.570 0.220 RESID 123 (Q): 3.354 -0.008 ----- 0.944 0.440 -0.599 RESID 124 (Q): 0.862 -0.101 ----- 1.649 -0.003 0.189 RESID 125 (L): 1.320 -0.538 ----- 1.408 0.870 0.852 RESID 126 (Q): -2.264 -0.387 ----- 1.252 -0.824 -0.315 RESID 127 (V): -1.283 -0.306 ----- 0.743 -0.062 -0.764 RESID 128 (Q): -1.011 -0.362 ----- 3.597 3.962 0.295 RESID 129 (K): -5.790 -0.262 ----- 1.796 -1.318 1.141 RESID 130 (A): -0.104 0.164 ----- 0.455 2.708 0.337 RESID 131 (M): -3.080 -0.689 ----- 1.427 1.292 -0.354 RESID 132 (L): 1.735 -0.421 ----- 0.570 -0.313 -1.804 RESID 133 (E): 6.772 -0.162 ----- -1.304 0.738 0.394 RESID 134 (S): -1.603 -0.100 ----- -0.848 -1.358 0.118 RESID 135 (T): -3.549 -0.055 ----- -1.265 2.027 -0.243 RESID 136 (E): -2.273 -0.324 ----- 0.496 0.679 -0.487 RESID 137 (Y): 4.570 0.230 ----- 0.897 -0.918 -0.135 RESID 138 (V): 5.190 -0.345 ----- 1.786 0.124 -0.540 RESID 139 (P): ----- 0.017 ----- 0.073 1.238 ----- RESID 140 (G): -1.590 ----- ----- 1.014 ----- 0.423 RESID 141 (S): -3.515 0.145 ----- 0.155 -0.110 -0.011 RESID 142 (T): -5.077 0.813 ----- -2.177 -0.283 0.134 RESID 143 (S): -1.547 0.330 ----- -0.798 -0.493 -0.622 RESID 144 (M): 3.504 -0.162 ----- 0.050 -0.454 0.278 RESID 145 (K): 0.848 -0.447 ----- 0.572 -1.881 -0.301 RESID 146 (G): -0.532 ----- ----- 0.469 ----- 0.025 RESID 147 (I): -3.048 -0.272 ----- -0.825 -1.581 0.105 RESID 148 (I): 0.053 -0.118 ----- -1.040 1.477 0.339 RESID 149 (R): 0.467 -0.281 ----- -0.742 -0.916 -0.512 RESID 150 (V): -4.954 0.048 ----- -0.629 -1.134 -0.296 RESID 151 (L): -2.946 -0.288 ----- 1.223 1.804 0.656 RESID 152 (N): 2.387 0.028 ----- -0.281 -2.388 0.298 RESID 153 (I): 0.366 -0.268 ----- 0.897 0.655 0.016 RESID 154 (S): -2.583 -0.102 ----- -1.020 0.320 -0.192 RESID 155 (F): -1.660 0.065 ----- 0.507 -1.030 -0.077 RESID 156 (E): -0.618 0.072 ----- 0.645 1.466 -0.300 RESID 157 (K): 0.865 0.072 ----- 1.560 1.178 0.405 RESID 158 (L): -0.379 -0.223 ----- 0.908 0.049 0.195 RESID 159 (V): 0.223 0.011 ----- -0.261 1.631 0.335 RESID 160 (Y): -4.449 0.334 ----- -1.725 1.256 -0.103 RESID 161 (V): -2.975 -0.307 ----- 0.070 1.261 -0.059 RESID 162 (R): 1.805 0.333 ----- -0.184 -2.205 -0.640 RESID 163 (M): 4.383 0.397 ----- -0.022 1.976 1.028 RESID 164 (S): -1.755 0.004 ----- -0.535 -0.508 0.298 RESID 165 (L): 1.873 0.340 ----- 0.650 0.722 0.317 RESID 166 (D): 2.477 -0.047 ----- -0.224 -3.282 1.051 RESID 167 (D): -0.816 -0.536 ----- 0.593 -2.123 0.252 RESID 168 (W): -7.933 -0.564 ----- 0.771 -1.979 0.548 RESID 169 (Q): 6.756 -0.434 ----- 3.181 -2.035 -1.637 RESID 170 (T): -0.850 -0.040 ----- -0.469 2.800 2.225 RESID 171 (H): -8.626 0.030 ----- 0.489 1.827 -0.319 RESID 172 (Y): -3.014 0.235 ----- 1.167 3.527 0.845 RESID 173 (D): 4.147 0.998 ----- -2.496 2.233 -0.102 RESID 174 (I): 3.430 0.057 ----- 0.101 1.610 0.651 RESID 175 (L): -0.975 -0.018 ----- 1.405 0.295 0.139 RESID 176 (A): 1.414 0.353 ----- -0.405 -0.399 0.402 RESID 177 (E): -0.897 0.140 ----- 0.084 2.017 0.350 RESID 178 (Y): -0.127 -0.135 ----- 0.571 -0.228 0.394 RESID 179 (V): 3.190 -0.122 ----- 0.323 -0.634 -0.701 RESID 180 (P): ----- -0.248 ----- -0.522 0.380 ----- RESID 181 (N): -1.769 0.004 ----- 0.056 0.418 -0.005 RESID 182 (S): -0.748 -0.105 ----- -0.651 -0.078 0.013 RESID 183 (C): 0.946 0.537 ----- -1.537 -0.537 0.329 RESID 184 (D): 1.821 0.088 ----- -0.619 -0.407 0.275 RESID 185 (G): 5.439 ----- ----- 0.007 ----- 0.865 RESID 186 (E): 1.520 -0.066 ----- 0.795 0.261 -0.354 RESID 187 (T): 0.850 0.308 ----- -0.390 2.072 1.275 RESID 188 (D): -5.641 -0.264 ----- -0.245 3.099 -0.802 RESID 189 (Q): -4.204 0.071 ----- -0.489 0.052 -0.349 RESID 190 (F): -4.532 -0.342 ----- -0.021 0.617 -0.485 RESID 191 (S): 2.195 -0.344 ----- -0.213 0.231 0.877 RESID 192 (F): -1.037 0.027 ----- -0.535 -0.792 0.002 RESID 193 (K): -1.119 0.189 ----- -0.015 1.316 0.210 RESID 194 (I): 0.105 -0.156 ----- 0.535 1.241 0.034 RESID 195 (S): 5.099 0.474 ----- -1.259 1.526 0.197 RESID 196 (L): 6.536 0.320 ----- -1.438 1.387 -0.027 RESID 197 (V): 5.741 0.045 ----- -0.233 0.425 -0.103 RESID 198 (P): ----- 0.178 ----- -3.623 2.556 ----- RESID 199 (P): ----- 0.291 ----- -0.341 2.070 ----- RESID 200 (Y): 7.959 -0.433 ----- 0.137 -1.563 0.600 RESID 201 (Q): 0.370 -0.691 ----- -1.080 -3.438 -0.736 RESID 202 (K): 1.351 -0.617 ----- -0.821 1.821 -1.424 RESID 203 (D): 2.763 -0.269 ----- 1.288 0.491 0.472 RESID 204 (G): 7.022 ----- ----- 0.401 ----- 1.408 RESID 205 (S): 1.095 0.179 ----- -0.473 0.380 -0.801 RESID 206 (K): 5.522 1.034 ----- -1.638 3.135 1.131 RESID 207 (V): 1.905 0.358 ----- -2.172 0.342 0.401 RESID 208 (E): -5.184 1.028 ----- -0.331 4.201 -0.200 RESID 209 (F): -6.238 0.413 ----- 0.701 0.340 1.859 RESID 210 (C): -2.004 -0.037 ----- -1.101 -1.844 0.051 RESID 211 (I): -2.164 -0.228 ----- 0.625 1.085 0.506 RESID 212 (R): 0.012 0.297 ----- -0.047 1.962 -0.117 RESID 213 (Y): -1.027 -0.060 ----- -1.739 0.344 0.163 RESID 214 (E): -2.403 0.158 ----- 0.028 0.473 1.213 RESID 215 (T): -2.909 -0.079 ----- 0.819 1.273 -0.791 RESID 216 (S): -3.229 0.062 ----- -1.187 -0.441 -0.609 RESID 217 (V): -1.284 0.044 ----- -0.237 0.025 0.698 RESID 218 (G): 0.323 ----- ----- 0.156 ----- -0.562 RESID 219 (T): 1.253 -0.142 ----- -1.065 0.731 0.050 RESID 220 (F): -0.761 0.110 ----- -0.755 1.130 -0.144 RESID 221 (W): -2.757 0.384 ----- -0.730 0.440 0.203 RESID 222 (S): -1.664 0.477 ----- -1.354 2.414 0.374 RESID 223 (N): -0.740 -0.095 ----- -1.201 -3.657 0.853 RESID 224 (N): ----- -0.648 ----- 1.155 -5.868 ----- RESID 225 (N): -1.602 -0.224 ----- 0.509 -1.400 0.091 RESID 226 (G): -2.107 ----- ----- 0.016 ----- -0.479 RESID 227 (T): -4.585 -0.159 ----- 0.723 2.873 -0.922 RESID 228 (N): ----- -0.234 ----- -0.239 -0.480 ----- RESID 229 (Y): 5.574 0.996 ----- 3.608 -0.086 0.701 RESID 230 (T): 1.320 1.153 ----- -1.053 1.694 0.324 RESID 231 (L): -3.357 0.035 ----- -0.363 1.160 0.696 RESID 232 (V): 1.255 0.360 ----- -0.812 2.725 0.478 RESID 233 (C): -0.085 0.737 ----- -2.732 2.163 -0.170 RESID 234 (Q): 8.372 0.614 ----- -0.120 1.058 0.984 RESID 235 (K): 2.130 -0.853 ----- 1.021 -0.508 0.327 RESID 236 (K): 6.200 -0.056 ----- -2.062 0.351 0.191 DATA CS_STAT_INFO N RMS: 3.273 ppm Count: 127 Average Difference: 0.052 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 130 Average Difference: -0.013 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 136 Average Difference: 0.094 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.720 ppm Count: 130 Average Difference: -0.317 +/- 1.697 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 127 Average Difference: -0.126 +/- 0.623 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.026 0.379 RESID 101 (M): CA 55.657 55.657 55.911 -0.254 RESID 101 (M): CB 32.655 32.655 32.083 0.572 RESID 102 (Q): N 122.307 122.307 124.320 -2.013 RESID 102 (Q): HA 4.371 4.371 4.628 -0.257 RESID 102 (Q): CA 55.931 55.931 55.302 0.629 RESID 102 (Q): CB 29.369 29.369 29.837 -0.468 RESID 102 (Q): H 8.489 8.489 8.351 0.138 RESID 103 (T): N 116.150 116.150 115.601 0.549 RESID 103 (T): HA 4.296 4.296 3.875 0.421 RESID 103 (T): CA 61.955 61.955 62.864 -0.909 RESID 103 (T): CB 69.897 69.897 68.104 1.793 RESID 103 (T): H 8.182 8.182 8.387 -0.205 RESID 104 (E): N 123.445 123.445 120.225 3.220 RESID 104 (E): HA 4.281 4.281 4.034 0.247 RESID 104 (E): CA 56.205 56.205 56.508 -0.303 RESID 104 (E): CB 30.464 30.464 28.198 2.266 RESID 104 (E): H 8.423 8.423 8.429 -0.006 RESID 105 (E): N 122.562 122.562 122.359 0.203 RESID 105 (E): HA 4.351 4.351 3.954 0.397 RESID 105 (E): CA 55.931 55.931 55.238 0.693 RESID 105 (E): CB 32.107 32.107 30.413 1.694 RESID 105 (E): H 8.340 8.340 7.911 0.429 RESID 106 (Y): N 120.557 120.557 123.505 -2.948 RESID 106 (Y): HA 5.020 5.020 4.340 0.680 RESID 106 (Y): CA 57.300 57.300 54.361 2.939 RESID 106 (Y): CB 41.692 41.692 36.316 5.376 RESID 106 (Y): H 8.287 8.287 7.860 0.427 RESID 107 (V): N 117.827 117.827 117.002 0.825 RESID 107 (V): HA 4.613 4.613 4.724 -0.112 RESID 107 (V): CA 59.491 59.491 58.110 1.381 RESID 107 (V): CB 35.393 35.393 35.350 0.043 RESID 107 (V): H 9.187 9.187 7.621 1.566 RESID 108 (L): N 122.337 122.337 124.552 -2.215 RESID 108 (L): HA 5.007 5.007 5.195 -0.188 RESID 108 (L): CA 53.193 53.193 53.314 -0.121 RESID 108 (L): CB 43.882 43.882 44.752 -0.870 RESID 108 (L): H 8.287 8.287 7.992 0.295 RESID 109 (S): N 118.013 118.013 122.395 -4.382 RESID 109 (S): HA 4.851 4.851 4.793 0.058 RESID 109 (S): CA 54.562 54.562 56.654 -2.092 RESID 109 (S): CB 64.420 64.420 62.565 1.855 RESID 109 (S): H 8.974 8.974 8.265 0.709 RESID 110 (P): HA 4.643 4.643 4.844 -0.201 RESID 110 (P): CA 55.902 55.902 61.272 -5.370 RESID 110 (P): CB 30.672 30.672 33.064 -2.392 RESID 111 (L): N 122.242 122.242 115.821 6.421 RESID 111 (L): HA 4.664 4.664 4.654 0.010 RESID 111 (L): CA 53.193 53.193 54.504 -1.311 RESID 111 (L): CB 40.870 40.870 42.166 -1.296 RESID 111 (L): H 8.460 8.460 8.263 0.197 RESID 112 (F): N 114.591 114.591 116.160 -1.569 RESID 112 (F): HA 4.976 4.976 5.000 -0.024 RESID 112 (F): CA 54.288 54.288 55.212 -0.925 RESID 112 (F): CB 40.596 40.596 40.957 -0.361 RESID 112 (F): H 6.530 6.530 6.863 -0.333 RESID 113 (D): N 120.637 120.637 121.551 -0.914 RESID 113 (D): HA 4.982 4.982 4.923 0.059 RESID 113 (D): CA 52.919 52.919 54.481 -1.562 RESID 113 (D): CB 43.335 43.335 41.560 1.775 RESID 113 (D): H 8.851 8.851 8.648 0.203 RESID 114 (L): N 122.704 122.704 124.741 -2.037 RESID 114 (L): HA 4.831 4.831 4.861 -0.030 RESID 114 (L): CA 52.919 52.919 51.913 1.006 RESID 114 (L): CB 41.144 41.144 43.511 -2.367 RESID 114 (L): H 8.588 8.588 8.357 0.231 RESID 115 (P): HA 4.447 4.447 4.557 -0.110 RESID 115 (P): CA 63.598 63.598 63.477 0.121 RESID 115 (P): CB 31.560 31.560 31.982 -0.422 RESID 116 (A): N 126.266 126.266 126.746 -0.480 RESID 116 (A): HA 4.224 4.224 4.588 -0.364 RESID 116 (A): CA 53.740 53.740 52.481 1.259 RESID 116 (A): CB 19.511 19.511 20.578 -1.067 RESID 116 (A): H 9.280 9.280 8.943 0.337 RESID 117 (S): N 108.944 108.944 110.184 -1.240 RESID 117 (S): HA 4.727 4.727 4.525 0.202 RESID 117 (S): CA 56.205 56.205 56.004 0.201 RESID 117 (S): CB 66.611 66.611 64.180 2.431 RESID 117 (S): H 7.564 7.564 7.490 0.074 RESID 118 (K): N 123.715 123.715 124.614 -0.899 RESID 118 (K): HA 4.020 4.020 4.046 -0.026 RESID 118 (K): CA 59.217 59.217 59.363 -0.146 RESID 118 (K): CB 31.560 31.560 31.977 -0.417 RESID 118 (K): H 9.075 9.075 8.750 0.325 RESID 119 (E): N 119.273 119.273 120.556 -1.283 RESID 119 (E): HA 3.936 3.936 3.997 -0.061 RESID 119 (E): CA 60.586 60.586 59.854 0.732 RESID 119 (E): CB 28.821 28.821 29.403 -0.582 RESID 119 (E): H 8.670 8.670 7.713 0.958 RESID 120 (D): N 120.773 120.773 119.657 1.116 RESID 120 (D): HA 4.418 4.418 4.386 0.032 RESID 120 (D): CA 57.300 57.300 56.956 0.344 RESID 120 (D): CB 41.418 41.418 40.384 1.034 RESID 120 (D): H 7.834 7.834 8.313 -0.479 RESID 121 (L): N 120.542 120.542 120.867 -0.325 RESID 121 (L): HA 3.853 3.853 3.960 -0.107 RESID 121 (L): CA 58.943 58.943 57.793 1.150 RESID 121 (L): CB 41.418 41.418 42.208 -0.790 RESID 121 (L): H 7.891 7.891 8.231 -0.340 RESID 122 (M): N 115.657 115.657 116.491 -0.834 RESID 122 (M): HA 4.259 4.259 4.042 0.217 RESID 122 (M): CA 56.753 56.753 57.545 -0.793 RESID 122 (M): CB 29.917 29.917 31.323 -1.406 RESID 122 (M): H 8.551 8.551 8.279 0.272 RESID 123 (Q): N 119.199 119.199 116.427 2.772 RESID 123 (Q): HA 4.080 4.080 4.084 -0.004 RESID 123 (Q): CA 59.217 59.217 58.608 0.609 RESID 123 (Q): CB 28.274 28.274 28.158 0.116 RESID 123 (Q): H 7.942 7.942 8.348 -0.406 RESID 124 (Q): N 118.714 118.714 118.500 0.214 RESID 124 (Q): HA 4.203 4.203 4.269 -0.066 RESID 124 (Q): CA 58.943 58.943 57.744 1.199 RESID 124 (Q): CB 29.095 29.095 28.618 0.477 RESID 124 (Q): H 7.905 7.905 7.736 0.170 RESID 125 (L): N 122.726 122.726 120.623 2.103 RESID 125 (L): HA 3.659 3.659 4.198 -0.539 RESID 125 (L): CA 57.574 57.574 55.670 1.904 RESID 125 (L): CB 42.513 42.513 41.654 0.859 RESID 125 (L): H 9.034 9.034 8.245 0.789 RESID 126 (Q): N 114.405 114.405 117.130 -2.725 RESID 126 (Q): HA 3.841 3.841 4.172 -0.331 RESID 126 (Q): CA 58.396 58.396 57.292 1.104 RESID 126 (Q): CB 28.000 28.000 28.831 -0.831 RESID 126 (Q): H 7.437 7.437 7.564 -0.127 RESID 127 (V): N 115.174 115.174 117.219 -2.045 RESID 127 (V): HA 3.960 3.960 4.161 -0.201 RESID 127 (V): CA 64.146 64.146 63.287 0.859 RESID 127 (V): CB 33.203 33.203 33.608 -0.405 RESID 127 (V): H 7.056 7.056 7.692 -0.636 RESID 128 (Q): N 116.167 116.167 118.079 -1.912 RESID 128 (Q): HA 4.355 4.355 4.568 -0.213 RESID 128 (Q): CA 57.574 57.574 54.425 3.149 RESID 128 (Q): CB 30.738 30.738 26.509 4.229 RESID 128 (Q): H 8.323 8.323 7.962 0.361 RESID 129 (K): N 113.827 113.827 118.513 -4.686 RESID 129 (K): HA 3.646 3.646 3.915 -0.269 RESID 129 (K): CA 60.586 60.586 58.771 1.815 RESID 129 (K): CB 30.191 30.191 31.604 -1.413 RESID 129 (K): H 8.621 8.621 7.577 1.044 RESID 130 (A): N 120.394 120.394 119.572 0.822 RESID 130 (A): HA 4.976 4.976 4.633 0.343 RESID 130 (A): CA 51.002 51.002 50.896 0.106 RESID 130 (A): CB 22.249 22.249 19.353 2.896 RESID 130 (A): H 7.891 7.891 7.567 0.324 RESID 131 (M): N 117.794 117.794 119.880 -2.086 RESID 131 (M): HA 4.578 4.578 5.224 -0.646 RESID 131 (M): CA 54.836 54.836 53.774 1.062 RESID 131 (M): CB 38.132 38.132 36.920 1.212 RESID 131 (M): H 8.715 8.715 8.561 0.154 RESID 132 (L): N 123.183 123.183 121.987 1.196 RESID 132 (L): HA 4.171 4.171 4.647 -0.476 RESID 132 (L): CA 55.931 55.931 55.243 0.688 RESID 132 (L): CB 43.335 43.335 42.840 0.495 RESID 132 (L): H 6.916 6.916 8.600 -1.684 RESID 133 (E): N 128.994 128.994 126.659 2.335 RESID 133 (E): HA 4.395 4.395 4.385 0.010 RESID 133 (E): CA 57.026 57.026 57.702 -0.676 RESID 133 (E): CB 32.381 32.381 32.032 0.349 RESID 133 (E): H 9.586 9.586 9.294 0.292 RESID 134 (S): N 110.557 110.557 113.307 -2.750 RESID 134 (S): HA 4.768 4.768 4.868 -0.100 RESID 134 (S): CA 57.300 57.300 57.371 -0.071 RESID 134 (S): CB 65.241 65.241 66.507 -1.266 RESID 134 (S): H 7.782 7.782 7.665 0.117 RESID 135 (T): N 110.147 110.147 116.128 -5.981 RESID 135 (T): HA 5.054 5.054 4.933 0.121 RESID 135 (T): CA 59.217 59.217 60.829 -1.612 RESID 135 (T): CB 72.909 72.909 69.657 3.252 RESID 135 (T): H 8.304 8.304 8.702 -0.398 RESID 136 (E): N 120.953 120.953 125.385 -4.432 RESID 136 (E): HA 4.524 4.524 5.292 -0.768 RESID 136 (E): CA 55.110 55.110 54.664 0.446 RESID 136 (E): CB 33.203 33.203 34.459 -1.256 RESID 136 (E): H 8.648 8.648 8.979 -0.331 RESID 137 (Y): N 126.389 126.389 120.772 5.617 RESID 137 (Y): HA 4.706 4.706 4.561 0.145 RESID 137 (Y): CA 57.848 57.848 56.407 1.441 RESID 137 (Y): CB 38.406 38.406 39.504 -1.098 RESID 137 (Y): H 8.889 8.889 8.287 0.602 RESID 138 (V): N 127.128 127.128 122.935 4.193 RESID 138 (V): HA 4.273 4.273 4.276 -0.003 RESID 138 (V): CA 60.586 60.586 59.139 1.447 RESID 138 (V): CB 32.655 32.655 31.741 0.914 RESID 138 (V): H 7.828 7.828 8.379 -0.551 RESID 139 (P): HA 4.410 4.410 4.161 0.249 RESID 139 (P): CA 63.872 63.872 63.987 -0.115 RESID 139 (P): CB 32.107 32.107 30.352 1.755 RESID 140 (G): N 111.669 111.669 113.988 -2.319 RESID 140 (G): CA 46.073 46.073 44.747 1.326 RESID 140 (G): H 8.869 8.869 8.569 0.300 RESID 141 (S): N 113.461 113.461 116.217 -2.756 RESID 141 (S): HA 4.854 4.854 4.764 0.090 RESID 141 (S): CA 57.300 57.300 56.286 1.014 RESID 141 (S): CB 65.789 65.789 64.673 1.116 RESID 141 (S): H 7.852 7.852 7.890 -0.038 RESID 142 (T): N 117.213 117.213 122.088 -4.875 RESID 142 (T): HA 4.424 4.424 4.215 0.209 RESID 142 (T): CA 60.586 60.586 62.286 -1.700 RESID 142 (T): CB 66.884 66.884 66.961 -0.077 RESID 142 (T): H 8.722 8.722 8.475 0.247 RESID 143 (S): N 114.963 114.963 116.710 -1.747 RESID 143 (S): HA 5.512 5.512 5.111 0.401 RESID 143 (S): CA 56.753 56.753 57.448 -0.695 RESID 143 (S): CB 66.337 66.337 66.645 -0.308 RESID 143 (S): H 7.856 7.856 8.188 -0.332 RESID 144 (M): N 123.663 123.663 120.842 2.821 RESID 144 (M): HA 4.811 4.811 4.917 -0.106 RESID 144 (M): CA 54.014 54.014 53.730 0.284 RESID 144 (M): CB 37.036 37.036 36.983 0.053 RESID 144 (M): H 9.000 9.000 8.728 0.272 RESID 145 (K): N 125.649 125.649 126.981 -1.332 RESID 145 (K): HA 4.735 4.735 4.932 -0.197 RESID 145 (K): CA 54.288 54.288 54.414 -0.126 RESID 145 (K): CB 34.846 34.846 34.085 0.761 RESID 145 (K): H 8.782 8.782 9.089 -0.307 RESID 146 (G): N 111.190 111.190 114.223 -3.033 RESID 146 (G): CA 43.882 43.882 43.665 0.217 RESID 146 (G): H 7.960 7.960 7.650 0.310 RESID 147 (I): N 119.909 119.909 125.874 -5.965 RESID 147 (I): HA 4.841 4.841 5.039 -0.198 RESID 147 (I): CA 58.396 58.396 59.389 -0.993 RESID 147 (I): CB 38.132 38.132 39.239 -1.107 RESID 147 (I): H 8.070 8.070 8.674 -0.604 RESID 148 (I): N 129.024 129.024 129.170 -0.146 RESID 148 (I): HA 4.521 4.521 4.865 -0.344 RESID 148 (I): CA 59.217 59.217 60.192 -0.975 RESID 148 (I): CB 41.965 41.965 40.605 1.360 RESID 148 (I): H 9.848 9.848 9.512 0.336 RESID 149 (R): N 128.476 128.476 128.197 0.279 RESID 149 (R): HA 5.242 5.242 5.225 0.017 RESID 149 (R): CA 53.193 53.193 53.974 -0.781 RESID 149 (R): CB 31.286 31.286 31.759 -0.474 RESID 149 (R): H 8.847 8.847 9.255 -0.408 RESID 150 (V): N 117.388 117.388 121.798 -4.410 RESID 150 (V): HA 5.157 5.157 5.109 0.048 RESID 150 (V): CA 57.574 57.574 58.404 -0.830 RESID 150 (V): CB 34.024 34.024 34.276 -0.252 RESID 150 (V): H 8.866 8.866 8.818 0.048 RESID 151 (L): N 121.468 121.468 124.402 -2.934 RESID 151 (L): HA 4.420 4.420 4.494 -0.074 RESID 151 (L): CA 54.288 54.288 53.524 0.764 RESID 151 (L): CB 44.430 44.430 43.883 0.547 RESID 151 (L): H 8.405 8.405 7.795 0.610 RESID 152 (N): N 127.400 127.400 123.827 3.573 RESID 152 (N): HA 4.682 4.682 4.729 -0.047 RESID 152 (N): CA 53.467 53.467 53.270 0.197 RESID 152 (N): CB 35.941 35.941 38.109 -2.168 RESID 152 (N): H 9.019 9.019 8.681 0.338 RESID 153 (I): N 119.199 119.199 118.239 0.960 RESID 153 (I): HA 4.302 4.302 4.538 -0.236 RESID 153 (I): CA 61.408 61.408 60.683 0.725 RESID 153 (I): CB 39.227 39.227 39.081 0.146 RESID 153 (I): H 7.922 7.922 7.755 0.167 RESID 154 (S): N 112.583 112.583 114.814 -2.231 RESID 154 (S): HA 4.535 4.535 4.777 -0.242 RESID 154 (S): CA 57.026 57.026 57.790 -0.764 RESID 154 (S): CB 65.515 65.515 65.968 -0.453 RESID 154 (S): H 7.393 7.393 7.440 -0.047 RESID 155 (F): N 123.790 123.790 123.586 0.204 RESID 155 (F): HA 4.422 4.422 4.449 -0.027 RESID 155 (F): CA 60.312 60.312 60.040 0.272 RESID 155 (F): CB 38.953 38.953 40.016 -1.063 RESID 155 (F): H 8.744 8.744 8.939 -0.195 RESID 156 (E): N 119.425 119.425 120.754 -1.329 RESID 156 (E): HA 4.279 4.279 4.261 0.018 RESID 156 (E): CA 56.479 56.479 55.684 0.795 RESID 156 (E): CB 29.917 29.917 28.503 1.414 RESID 156 (E): H 8.365 8.365 8.688 -0.323 RESID 157 (K): N 122.539 122.539 121.698 0.841 RESID 157 (K): HA 4.912 4.912 5.028 -0.116 RESID 157 (K): CA 55.657 55.657 54.247 1.410 RESID 157 (K): CB 37.036 37.036 35.930 1.106 RESID 157 (K): H 8.172 8.172 7.981 0.191 RESID 158 (L): N 122.891 122.891 121.822 1.069 RESID 158 (L): HA 4.380 4.380 4.698 -0.318 RESID 158 (L): CA 54.836 54.836 53.851 0.985 RESID 158 (L): CB 46.347 46.347 46.734 -0.387 RESID 158 (L): H 8.542 8.542 8.123 0.419 RESID 159 (V): N 123.985 123.985 124.828 -0.843 RESID 159 (V): HA 4.426 4.426 4.625 -0.199 RESID 159 (V): CA 61.134 61.134 61.407 -0.273 RESID 159 (V): CB 33.477 33.477 32.775 0.702 RESID 159 (V): H 8.722 8.722 8.552 0.170 RESID 160 (Y): N 123.086 123.086 127.724 -4.638 RESID 160 (Y): HA 5.334 5.334 5.286 0.048 RESID 160 (Y): CA 55.383 55.383 56.500 -1.117 RESID 160 (Y): CB 42.239 42.239 43.121 -0.882 RESID 160 (Y): H 9.036 9.036 9.126 -0.090 RESID 161 (V): N 121.753 121.753 122.359 -0.606 RESID 161 (V): HA 4.394 4.394 4.744 -0.350 RESID 161 (V): CA 61.408 61.408 61.173 0.235 RESID 161 (V): CB 32.929 32.929 32.891 0.039 RESID 161 (V): H 9.291 9.291 9.411 -0.120 RESID 162 (R): N 129.832 129.832 127.835 1.997 RESID 162 (R): HA 5.475 5.475 5.212 0.263 RESID 162 (R): CA 55.110 55.110 55.296 -0.186 RESID 162 (R): CB 31.286 31.286 33.597 -2.311 RESID 162 (R): H 8.857 8.857 9.530 -0.673 RESID 163 (M): N 125.116 125.116 121.705 3.411 RESID 163 (M): HA 5.978 5.978 5.497 0.481 RESID 163 (M): CA 53.193 53.193 53.446 -0.253 RESID 163 (M): CB 38.406 38.406 36.239 2.167 RESID 163 (M): H 9.483 9.483 8.623 0.860 RESID 164 (S): N 112.107 112.107 115.477 -3.370 RESID 164 (S): HA 4.554 4.554 4.511 0.043 RESID 164 (S): CA 57.026 57.026 57.411 -0.385 RESID 164 (S): CB 64.146 64.146 63.442 0.704 RESID 164 (S): H 8.636 8.636 8.453 0.183 RESID 165 (L): N 128.731 128.731 126.862 1.869 RESID 165 (L): HA 4.874 4.874 4.593 0.281 RESID 165 (L): CA 54.288 54.288 54.015 0.273 RESID 165 (L): CB 42.513 42.513 39.774 2.739 RESID 165 (L): H 9.082 9.082 8.086 0.996 RESID 166 (D): N 121.872 121.872 122.002 -0.130 RESID 166 (D): HA 4.750 4.750 4.628 0.122 RESID 166 (D): CA 52.097 52.097 53.380 -1.283 RESID 166 (D): CB 40.049 40.049 42.351 -2.302 RESID 166 (D): H 8.276 8.276 7.713 0.563 RESID 167 (D): N 118.123 118.123 119.735 -1.612 RESID 167 (D): HA 4.136 4.136 4.705 -0.569 RESID 167 (D): CA 56.205 56.205 54.786 1.419 RESID 167 (D): CB 38.679 38.679 41.181 -2.502 RESID 167 (D): H 8.908 8.908 8.454 0.454 RESID 168 (W): N 108.312 108.312 116.831 -8.519 RESID 168 (W): HA 3.802 3.802 4.405 -0.603 RESID 168 (W): CA 58.669 58.669 57.643 1.026 RESID 168 (W): CB 24.166 24.166 26.401 -2.235 RESID 168 (W): H 8.260 8.260 7.710 0.550 RESID 169 (Q): N 123.579 123.579 115.409 8.170 RESID 169 (Q): HA 4.101 4.101 4.523 -0.422 RESID 169 (Q): CA 59.491 59.491 56.531 2.960 RESID 169 (Q): CB 28.548 28.548 30.246 -1.698 RESID 169 (Q): H 7.656 7.656 8.332 -0.676 RESID 170 (T): N 113.203 113.203 115.706 -2.503 RESID 170 (T): HA 4.487 4.487 4.640 -0.153 RESID 170 (T): CA 60.860 60.860 60.644 0.216 RESID 170 (T): CB 72.909 72.909 70.487 2.422 RESID 170 (T): H 9.892 9.892 7.517 2.375 RESID 171 (H): N 113.176 113.176 121.217 -8.041 RESID 171 (H): HA 5.393 5.393 5.382 0.011 RESID 171 (H): CA 55.383 55.383 54.980 0.403 RESID 171 (H): CB 33.203 33.203 30.823 2.380 RESID 171 (H): H 7.870 7.870 8.284 -0.414 RESID 172 (Y): N 118.397 118.397 122.150 -3.753 RESID 172 (Y): HA 4.750 4.750 4.493 0.257 RESID 172 (Y): CA 57.300 57.300 56.630 0.670 RESID 172 (Y): CB 41.692 41.692 38.197 3.495 RESID 172 (Y): H 9.040 9.040 8.110 0.930 RESID 173 (D): N 124.367 124.367 119.898 4.469 RESID 173 (D): HA 5.653 5.653 4.771 0.882 RESID 173 (D): CA 53.467 53.467 55.983 -2.516 RESID 173 (D): CB 41.965 41.965 39.725 2.240 RESID 173 (D): H 8.454 8.454 8.581 -0.127 RESID 174 (I): N 125.740 125.740 121.562 4.178 RESID 174 (I): HA 4.227 4.227 4.209 0.018 RESID 174 (I): CA 60.586 60.586 60.263 0.323 RESID 174 (I): CB 41.144 41.144 39.978 1.166 RESID 174 (I): H 9.567 9.567 8.891 0.676 RESID 175 (L): N 129.668 129.668 129.415 0.253 RESID 175 (L): HA 4.195 4.195 3.809 0.386 RESID 175 (L): CA 55.110 55.110 53.647 1.463 RESID 175 (L): CB 42.239 42.239 43.033 -0.794 RESID 175 (L): H 8.662 8.662 8.447 0.215 RESID 176 (A): N 132.270 132.270 129.808 2.462 RESID 176 (A): HA 4.711 4.711 4.423 0.288 RESID 176 (A): CA 51.550 51.550 51.423 0.126 RESID 176 (A): CB 19.785 19.785 20.490 -0.705 RESID 176 (A): H 8.921 8.921 8.594 0.327 RESID 177 (E): N 120.299 120.299 122.727 -2.428 RESID 177 (E): HA 4.754 4.754 4.492 0.262 RESID 177 (E): CA 54.836 54.836 54.787 0.049 RESID 177 (E): CB 32.655 32.655 30.700 1.955 RESID 177 (E): H 9.131 9.131 8.596 0.535 RESID 178 (Y): N 127.129 127.129 126.710 0.419 RESID 178 (Y): HA 3.272 3.272 3.236 0.036 RESID 178 (Y): CA 58.396 58.396 58.155 0.241 RESID 178 (Y): CB 38.132 38.132 38.408 -0.276 RESID 178 (Y): H 9.078 9.078 8.670 0.408 RESID 179 (V): N 132.469 132.469 129.437 3.032 RESID 179 (V): HA 3.935 3.935 3.995 -0.060 RESID 179 (V): CA 59.765 59.765 59.553 0.212 RESID 179 (V): CB 31.012 31.012 32.078 -1.066 RESID 179 (V): H 7.741 7.741 8.234 -0.493 RESID 180 (P): HA 3.996 3.996 4.082 -0.086 RESID 180 (P): CA 63.598 63.598 64.106 -0.508 RESID 180 (P): CB 32.107 32.107 31.247 0.860 RESID 181 (N): N 115.296 115.296 119.275 -3.979 RESID 181 (N): HA 4.488 4.488 4.432 0.056 RESID 181 (N): CA 54.562 54.562 54.824 -0.262 RESID 181 (N): CB 37.584 37.584 36.576 1.008 RESID 181 (N): H 8.698 8.698 8.814 -0.116 RESID 182 (S): N 112.170 112.170 113.355 -1.185 RESID 182 (S): HA 4.150 4.150 4.526 -0.376 RESID 182 (S): CA 59.491 59.491 58.629 0.862 RESID 182 (S): CB 63.872 63.872 63.241 0.631 RESID 182 (S): H 7.754 7.754 7.781 -0.027 RESID 183 (C): N 124.382 124.382 117.828 6.554 RESID 183 (C): HA 5.252 5.252 5.278 -0.026 RESID 183 (C): CA 59.217 59.217 57.339 1.878 RESID 183 (C): CB 28.548 28.548 30.295 -1.747 RESID 183 (C): H 8.115 8.115 7.299 0.816 RESID 184 (D): N 130.284 130.284 121.548 8.736 RESID 184 (D): HA 4.894 4.894 4.834 0.060 RESID 184 (D): CA 52.371 52.371 53.663 -1.292 RESID 184 (D): CB 40.322 40.322 40.773 -0.451 RESID 184 (D): H 8.748 8.748 8.503 0.245 RESID 185 (G): N 113.783 113.783 110.500 3.283 RESID 185 (G): CA 45.799 45.799 46.877 -1.078 RESID 185 (G): H 8.727 8.727 8.742 -0.015 RESID 186 (E): N 120.957 120.957 120.631 0.326 RESID 186 (E): HA 4.417 4.417 4.563 -0.146 RESID 186 (E): CA 58.122 58.122 57.644 0.478 RESID 186 (E): CB 31.834 31.834 30.782 1.052 RESID 186 (E): H 8.075 8.075 8.123 -0.048 RESID 187 (T): N 111.439 111.439 108.258 3.181 RESID 187 (T): HA 5.408 5.408 5.054 0.354 RESID 187 (T): CA 59.765 59.765 60.140 -0.375 RESID 187 (T): CB 74.004 74.004 72.200 1.804 RESID 187 (T): H 8.859 8.859 7.537 1.322 RESID 188 (D): N 117.200 117.200 120.477 -3.277 RESID 188 (D): HA 4.929 4.929 5.178 -0.249 RESID 188 (D): CA 53.740 53.740 53.880 -0.140 RESID 188 (D): CB 47.442 47.442 45.019 2.423 RESID 188 (D): H 8.265 8.265 9.032 -0.767 RESID 189 (Q): N 114.492 114.492 118.010 -3.518 RESID 189 (Q): HA 5.647 5.647 5.687 -0.040 RESID 189 (Q): CA 54.288 54.288 54.806 -0.519 RESID 189 (Q): CB 32.381 32.381 32.860 -0.479 RESID 189 (Q): H 8.130 8.130 8.795 -0.665 RESID 190 (F): N 118.210 118.210 122.465 -4.255 RESID 190 (F): HA 5.087 5.087 5.452 -0.365 RESID 190 (F): CA 55.931 55.931 55.757 0.174 RESID 190 (F): CB 44.156 44.156 43.677 0.479 RESID 190 (F): H 9.135 9.135 9.607 -0.472 RESID 191 (S): N 117.213 117.213 115.089 2.124 RESID 191 (S): HA 5.711 5.711 6.053 -0.342 RESID 191 (S): CA 56.205 56.205 56.577 -0.372 RESID 191 (S): CB 67.158 67.158 66.593 0.565 RESID 191 (S): H 10.154 10.154 9.246 0.908 RESID 192 (F): N 116.627 116.627 118.166 -1.539 RESID 192 (F): HA 5.079 5.079 5.051 0.028 RESID 192 (F): CA 56.205 56.205 55.677 0.528 RESID 192 (F): CB 41.418 41.418 41.582 -0.164 RESID 192 (F): H 8.370 8.370 8.562 -0.192 RESID 193 (K): N 120.052 120.052 120.789 -0.737 RESID 193 (K): HA 4.993 4.993 4.829 0.164 RESID 193 (K): CA 54.836 54.836 54.556 0.280 RESID 193 (K): CB 36.215 36.215 35.147 1.068 RESID 193 (K): H 8.258 8.258 8.293 -0.035 RESID 194 (I): N 122.112 122.112 121.827 0.285 RESID 194 (I): HA 4.297 4.297 4.553 -0.256 RESID 194 (I): CA 60.312 60.312 58.936 1.376 RESID 194 (I): CB 42.787 42.787 41.621 1.166 RESID 194 (I): H 8.506 8.506 7.809 0.697 RESID 195 (S): N 120.869 120.869 116.757 4.112 RESID 195 (S): HA 5.037 5.037 4.498 0.539 RESID 195 (S): CA 57.026 57.026 58.993 -1.967 RESID 195 (S): CB 65.241 65.241 63.648 1.593 RESID 195 (S): H 8.476 8.476 8.414 0.062 RESID 196 (L): N 124.651 124.651 116.969 7.682 RESID 196 (L): HA 4.727 4.727 4.318 0.409 RESID 196 (L): CA 54.014 54.014 55.066 -1.052 RESID 196 (L): CB 43.608 43.608 42.249 1.359 RESID 196 (L): H 8.235 8.235 8.248 -0.013 RESID 197 (V): N 118.330 118.330 111.503 6.827 RESID 197 (V): HA 4.678 4.678 4.561 0.117 RESID 197 (V): CA 58.396 58.396 57.924 0.472 RESID 197 (V): CB 32.107 32.107 33.675 -1.568 RESID 197 (V): H 8.085 8.085 7.681 0.404 RESID 198 (P): HA 4.574 4.574 4.341 0.233 RESID 198 (P): CA 62.503 62.503 66.539 -4.036 RESID 198 (P): CB 32.381 32.381 29.611 2.770 RESID 199 (P): HA 4.463 4.463 4.153 0.310 RESID 199 (P): CA 63.872 63.872 64.520 -0.648 RESID 199 (P): CB 33.203 33.203 31.055 2.148 RESID 200 (Y): N 123.827 123.827 115.940 7.887 RESID 200 (Y): HA 4.307 4.307 4.706 -0.399 RESID 200 (Y): CA 58.669 58.669 58.327 0.342 RESID 200 (Y): CB 38.406 38.406 39.750 -1.344 RESID 200 (Y): H 8.639 8.639 8.061 0.578 RESID 201 (Q): N 119.372 119.372 118.701 0.671 RESID 201 (Q): HA 3.944 3.944 4.440 -0.496 RESID 201 (Q): CA 54.836 54.836 55.755 -0.919 RESID 201 (Q): CB 28.000 28.000 30.474 -2.474 RESID 201 (Q): H 7.122 7.122 7.670 -0.548 RESID 202 (K): N 123.738 123.738 126.145 -2.407 RESID 202 (K): HA 4.135 4.135 4.577 -0.442 RESID 202 (K): CA 55.110 55.110 55.244 -0.134 RESID 202 (K): CB 34.298 34.298 30.944 3.354 RESID 202 (K): H 7.218 7.218 8.445 -1.227 RESID 203 (D): N 122.644 122.644 124.321 -1.677 RESID 203 (D): HA 4.422 4.422 4.663 -0.241 RESID 203 (D): CA 56.205 56.205 54.502 1.703 RESID 203 (D): CB 41.692 41.692 42.168 -0.476 RESID 203 (D): H 8.812 8.812 8.330 0.482 RESID 204 (G): N 114.956 114.956 108.164 6.792 RESID 204 (G): CA 45.525 45.525 44.725 0.800 RESID 204 (G): H 9.092 9.092 7.864 1.228 RESID 205 (S): N 117.200 117.200 118.650 -1.450 RESID 205 (S): HA 4.463 4.463 4.344 0.119 RESID 205 (S): CA 59.765 59.765 59.528 0.237 RESID 205 (S): CB 64.146 64.146 64.084 0.062 RESID 205 (S): H 7.865 7.865 8.403 -0.538 RESID 206 (K): N 122.239 122.239 119.544 2.695 RESID 206 (K): HA 5.315 5.315 4.272 1.043 RESID 206 (K): CA 55.110 55.110 56.598 -1.488 RESID 206 (K): CB 35.393 35.393 30.418 4.975 RESID 206 (K): H 8.603 8.603 7.988 0.615 RESID 207 (V): N 121.460 121.460 120.093 1.367 RESID 207 (V): HA 4.541 4.541 4.181 0.360 RESID 207 (V): CA 60.586 60.586 61.108 -0.522 RESID 207 (V): CB 35.120 35.120 34.698 0.422 RESID 207 (V): H 8.955 8.955 8.171 0.784 RESID 208 (E): N 124.434 124.434 128.097 -3.663 RESID 208 (E): HA 5.900 5.900 5.254 0.646 RESID 208 (E): CA 54.288 54.288 54.805 -0.517 RESID 208 (E): CB 35.120 35.120 31.805 3.314 RESID 208 (E): H 8.220 8.220 8.593 -0.373 RESID 209 (F): N 115.263 115.263 121.077 -5.814 RESID 209 (F): HA 6.474 6.474 6.076 0.398 RESID 209 (F): CA 56.205 56.205 55.794 0.411 RESID 209 (F): CB 42.513 42.513 42.873 -0.360 RESID 209 (F): H 9.581 9.581 7.985 1.596 RESID 210 (C): N 115.055 115.055 117.297 -2.242 RESID 210 (C): HA 5.133 5.133 5.112 0.021 RESID 210 (C): CA 55.931 55.931 56.356 -0.425 RESID 210 (C): CB 30.738 30.738 32.039 -1.301 RESID 210 (C): H 9.632 9.632 9.544 0.088 RESID 211 (I): N 120.292 120.292 121.892 -1.600 RESID 211 (I): HA 4.826 4.826 5.167 -0.341 RESID 211 (I): CA 60.860 60.860 60.458 0.403 RESID 211 (I): CB 41.418 41.418 39.936 1.482 RESID 211 (I): H 9.042 9.042 9.463 -0.421 RESID 212 (R): N 128.279 128.279 127.684 0.595 RESID 212 (R): HA 4.210 4.210 3.686 0.524 RESID 212 (R): CA 54.562 54.562 54.595 -0.033 RESID 212 (R): CB 32.929 32.929 30.562 2.367 RESID 212 (R): H 9.115 9.115 9.076 0.039 RESID 213 (Y): N 129.561 129.561 130.460 -0.899 RESID 213 (Y): HA 5.469 5.469 5.320 0.149 RESID 213 (Y): CA 52.645 52.645 54.702 -2.057 RESID 213 (Y): CB 39.501 39.501 38.961 0.540 RESID 213 (Y): H 9.255 9.255 9.100 0.155 RESID 214 (E): N 127.490 127.490 129.344 -1.854 RESID 214 (E): HA 4.528 4.528 4.247 0.281 RESID 214 (E): CA 55.931 55.931 56.097 -0.166 RESID 214 (E): CB 30.738 30.738 30.334 0.404 RESID 214 (E): H 9.442 9.442 8.238 1.204 RESID 215 (T): N 112.986 112.986 115.102 -2.116 RESID 215 (T): HA 5.064 5.064 5.217 -0.153 RESID 215 (T): CA 59.765 59.765 58.818 0.947 RESID 215 (T): CB 73.183 73.183 71.809 1.374 RESID 215 (T): H 7.566 7.566 8.359 -0.793 RESID 216 (S): N 113.374 113.374 115.565 -2.191 RESID 216 (S): HA 4.360 4.360 4.416 -0.056 RESID 216 (S): CA 60.039 60.039 60.638 -0.599 RESID 216 (S): CB 62.777 62.777 63.091 -0.314 RESID 216 (S): H 8.069 8.069 8.451 -0.382 RESID 217 (V): N 112.866 112.866 114.855 -1.989 RESID 217 (V): HA 4.534 4.534 4.595 -0.061 RESID 217 (V): CA 60.586 60.586 60.828 -0.242 RESID 217 (V): CB 31.286 31.286 31.535 -0.249 RESID 217 (V): H 7.965 7.965 7.324 0.641 RESID 218 (G): N 109.366 109.366 108.387 0.979 RESID 218 (G): CA 44.430 44.430 44.264 0.166 RESID 218 (G): H 6.900 6.900 7.363 -0.463 RESID 219 (T): N 119.025 119.025 118.750 0.275 RESID 219 (T): HA 4.779 4.779 4.984 -0.205 RESID 219 (T): CA 61.682 61.682 62.274 -0.592 RESID 219 (T): CB 69.897 69.897 69.126 0.771 RESID 219 (T): H 8.128 8.128 8.023 0.105 RESID 220 (F): N 127.441 127.441 127.818 -0.377 RESID 220 (F): HA 4.859 4.859 4.764 0.095 RESID 220 (F): CA 56.753 56.753 56.876 -0.123 RESID 220 (F): CB 41.418 41.418 40.735 0.683 RESID 220 (F): H 9.157 9.157 9.100 0.057 RESID 221 (W): N 123.708 123.708 125.566 -1.858 RESID 221 (W): HA 5.606 5.606 5.744 -0.138 RESID 221 (W): CA 55.931 55.931 55.863 0.068 RESID 221 (W): CB 31.012 31.012 30.920 0.092 RESID 221 (W): H 9.078 9.078 8.688 0.390 RESID 222 (S): N 118.923 118.923 120.408 -1.485 RESID 222 (S): HA 5.132 5.132 4.562 0.570 RESID 222 (S): CA 57.026 57.026 57.998 -0.973 RESID 222 (S): CB 64.968 64.968 62.506 2.462 RESID 222 (S): H 9.642 9.642 8.785 0.857 RESID 223 (N): N 124.936 124.936 122.036 2.900 RESID 223 (N): HA 4.670 4.670 4.602 0.068 RESID 223 (N): CA 51.550 51.550 52.212 -0.662 RESID 223 (N): CB 37.858 37.858 41.523 -3.665 RESID 223 (N): H 9.004 9.004 7.806 1.198 RESID 224 (N): HA 4.190 4.190 4.692 -0.502 RESID 224 (N): CA 52.371 52.371 51.382 0.989 RESID 224 (N): CB 35.667 35.667 37.753 -2.086 RESID 225 (N): N 115.920 115.920 118.913 -2.993 RESID 225 (N): HA 4.327 4.327 4.381 -0.054 RESID 225 (N): CA 54.288 54.288 53.659 0.629 RESID 225 (N): CB 37.310 37.310 38.339 -1.028 RESID 225 (N): H 8.768 8.768 7.978 0.790 RESID 226 (G): N 104.550 104.550 111.456 -6.906 RESID 226 (G): CA 45.251 45.251 45.031 0.220 RESID 226 (G): H 7.444 7.444 8.228 -0.784 RESID 227 (T): N 111.964 111.964 117.316 -5.352 RESID 227 (T): HA 4.298 4.298 4.239 0.059 RESID 227 (T): CA 61.682 61.682 60.108 1.574 RESID 227 (T): CB 70.444 70.444 70.924 -0.480 RESID 227 (T): H 7.176 7.176 7.824 -0.648 RESID 228 (N): HA 4.015 4.015 4.432 -0.417 RESID 228 (N): CA 55.110 55.110 55.813 -0.703 RESID 228 (N): CB 38.406 38.406 39.891 -1.484 RESID 229 (Y): N 119.605 119.605 116.395 3.210 RESID 229 (Y): HA 3.896 3.896 4.058 -0.162 RESID 229 (Y): CA 58.669 58.669 56.850 1.819 RESID 229 (Y): CB 37.036 37.036 38.949 -1.913 RESID 229 (Y): H 8.355 8.355 8.782 -0.427 RESID 230 (T): N 118.972 118.972 120.540 -1.568 RESID 230 (T): HA 5.558 5.558 5.533 0.025 RESID 230 (T): CA 62.503 62.503 61.946 0.557 RESID 230 (T): CB 70.444 70.444 70.340 0.104 RESID 230 (T): H 8.069 8.069 8.824 -0.755 RESID 231 (L): N 125.108 125.108 124.991 0.117 RESID 231 (L): HA 5.262 5.262 4.872 0.390 RESID 231 (L): CA 53.193 53.193 54.476 -1.283 RESID 231 (L): CB 46.347 46.347 46.068 0.279 RESID 231 (L): H 9.366 9.366 8.277 1.089 RESID 232 (V): N 118.868 118.868 117.723 1.145 RESID 232 (V): HA 4.981 4.981 4.560 0.421 RESID 232 (V): CA 59.491 59.491 60.312 -0.821 RESID 232 (V): CB 35.120 35.120 31.865 3.255 RESID 232 (V): H 9.057 9.057 8.886 0.171 RESID 233 (C): N 127.646 127.646 127.670 -0.024 RESID 233 (C): HA 5.037 5.037 4.262 0.775 RESID 233 (C): CA 58.122 58.122 61.027 -2.905 RESID 233 (C): CB 27.452 27.452 25.173 2.279 RESID 233 (C): H 8.975 8.975 8.955 0.020 RESID 234 (Q): N 127.581 127.581 121.454 6.127 RESID 234 (Q): HA 5.188 5.188 4.608 0.580 RESID 234 (Q): CA 54.014 54.014 54.223 -0.209 RESID 234 (Q): CB 32.655 32.655 31.689 0.966 RESID 234 (Q): H 9.224 9.224 8.021 1.203 RESID 235 (K): N 124.479 124.479 121.411 3.068 RESID 235 (K): HA 4.030 4.030 5.012 -0.982 RESID 235 (K): CA 56.753 56.753 54.895 1.858 RESID 235 (K): CB 33.203 33.203 34.587 -1.384 RESID 235 (K): H 8.909 8.909 8.392 0.517 RESID 236 (K): N 127.561 127.561 120.655 6.906 RESID 236 (K): HA 4.066 4.066 3.969 0.097 RESID 236 (K): CA 56.752 56.752 58.743 -1.991 RESID 236 (K): CB 33.395 33.395 32.619 0.776 RESID 236 (K): H 8.419 8.419 8.441 -0.022 N HA C CA CB H RESID 102 (Q): -2.013 -0.257 ----- 0.629 -0.468 0.138 RESID 103 (T): 0.549 0.421 ----- -0.909 1.793 -0.205 RESID 104 (E): 3.220 0.247 ----- -0.303 2.266 -0.006 RESID 105 (E): 0.203 0.397 ----- 0.693 1.694 0.429 RESID 106 (Y): -2.948 0.680 ----- 2.939 5.376 0.427 RESID 107 (V): 0.825 -0.112 ----- 1.381 0.043 1.566 RESID 108 (L): -2.215 -0.188 ----- -0.121 -0.870 0.295 RESID 109 (S): -4.382 0.058 ----- -2.092 1.855 0.709 RESID 110 (P): ----- -0.201 ----- -5.370 -2.392 ----- RESID 111 (L): 6.421 0.010 ----- -1.311 -1.296 0.197 RESID 112 (F): -1.569 -0.024 ----- -0.925 -0.361 -0.333 RESID 113 (D): -0.914 0.059 ----- -1.562 1.775 0.203 RESID 114 (L): -2.037 -0.030 ----- 1.006 -2.367 0.231 RESID 115 (P): ----- -0.110 ----- 0.121 -0.422 ----- RESID 116 (A): -0.480 -0.364 ----- 1.259 -1.067 0.337 RESID 117 (S): -1.240 0.202 ----- 0.201 2.431 0.074 RESID 118 (K): -0.899 -0.026 ----- -0.146 -0.417 0.325 RESID 119 (E): -1.283 -0.061 ----- 0.732 -0.582 0.958 RESID 120 (D): 1.116 0.032 ----- 0.344 1.034 -0.479 RESID 121 (L): -0.325 -0.107 ----- 1.150 -0.790 -0.340 RESID 122 (M): -0.834 0.217 ----- -0.793 -1.406 0.272 RESID 123 (Q): 2.772 -0.004 ----- 0.609 0.116 -0.406 RESID 124 (Q): 0.214 -0.066 ----- 1.199 0.477 0.170 RESID 125 (L): 2.103 -0.539 ----- 1.904 0.859 0.789 RESID 126 (Q): -2.725 -0.331 ----- 1.104 -0.831 -0.127 RESID 127 (V): -2.045 -0.201 ----- 0.859 -0.405 -0.636 RESID 128 (Q): -1.912 -0.213 ----- 3.149 4.229 0.361 RESID 129 (K): -4.686 -0.269 ----- 1.815 -1.413 1.044 RESID 130 (A): 0.822 0.343 ----- 0.106 2.896 0.324 RESID 131 (M): -2.086 -0.646 ----- 1.062 1.212 0.154 RESID 132 (L): 1.196 -0.476 ----- 0.688 0.495 -1.684 RESID 133 (E): 2.335 0.010 ----- -0.676 0.349 0.292 RESID 134 (S): -2.750 -0.100 ----- -0.071 -1.266 0.117 RESID 135 (T): -5.981 0.121 ----- -1.612 3.252 -0.398 RESID 136 (E): -4.432 -0.768 ----- 0.446 -1.256 -0.331 RESID 137 (Y): 5.617 0.145 ----- 1.441 -1.098 0.602 RESID 138 (V): 4.193 -0.003 ----- 1.447 0.914 -0.551 RESID 139 (P): ----- 0.249 ----- -0.115 1.755 ----- RESID 140 (G): -2.319 ----- ----- 1.326 ----- 0.300 RESID 141 (S): -2.756 0.090 ----- 1.014 1.116 -0.038 RESID 142 (T): -4.875 0.209 ----- -1.700 -0.077 0.247 RESID 143 (S): -1.747 0.401 ----- -0.695 -0.308 -0.332 RESID 144 (M): 2.821 -0.106 ----- 0.284 0.053 0.272 RESID 145 (K): -1.332 -0.197 ----- -0.126 0.761 -0.307 RESID 146 (G): -3.033 ----- ----- 0.217 ----- 0.310 RESID 147 (I): -5.965 -0.198 ----- -0.993 -1.107 -0.604 RESID 148 (I): -0.146 -0.344 ----- -0.975 1.360 0.336 RESID 149 (R): 0.279 0.017 ----- -0.781 -0.474 -0.408 RESID 150 (V): -4.410 0.048 ----- -0.830 -0.252 0.048 RESID 151 (L): -2.934 -0.074 ----- 0.764 0.547 0.610 RESID 152 (N): 3.573 -0.047 ----- 0.197 -2.168 0.338 RESID 153 (I): 0.960 -0.236 ----- 0.725 0.146 0.167 RESID 154 (S): -2.231 -0.242 ----- -0.764 -0.453 -0.047 RESID 155 (F): 0.204 -0.027 ----- 0.272 -1.063 -0.195 RESID 156 (E): -1.329 0.018 ----- 0.795 1.414 -0.323 RESID 157 (K): 0.841 -0.116 ----- 1.410 1.106 0.191 RESID 158 (L): 1.069 -0.318 ----- 0.985 -0.387 0.419 RESID 159 (V): -0.843 -0.199 ----- -0.273 0.702 0.170 RESID 160 (Y): -4.638 0.048 ----- -1.117 -0.882 -0.090 RESID 161 (V): -0.606 -0.350 ----- 0.235 0.039 -0.120 RESID 162 (R): 1.997 0.263 ----- -0.186 -2.311 -0.673 RESID 163 (M): 3.411 0.481 ----- -0.253 2.167 0.860 RESID 164 (S): -3.370 0.043 ----- -0.385 0.704 0.183 RESID 165 (L): 1.869 0.281 ----- 0.273 2.739 0.996 RESID 166 (D): -0.130 0.122 ----- -1.283 -2.302 0.563 RESID 167 (D): -1.612 -0.569 ----- 1.419 -2.502 0.454 RESID 168 (W): -8.519 -0.603 ----- 1.026 -2.235 0.550 RESID 169 (Q): 8.170 -0.422 ----- 2.960 -1.698 -0.676 RESID 170 (T): -2.503 -0.153 ----- 0.216 2.422 2.375 RESID 171 (H): -8.041 0.011 ----- 0.403 2.380 -0.414 RESID 172 (Y): -3.753 0.257 ----- 0.670 3.495 0.930 RESID 173 (D): 4.469 0.882 ----- -2.516 2.240 -0.127 RESID 174 (I): 4.178 0.018 ----- 0.323 1.166 0.676 RESID 175 (L): 0.253 0.386 ----- 1.463 -0.794 0.215 RESID 176 (A): 2.462 0.288 ----- 0.126 -0.705 0.327 RESID 177 (E): -2.428 0.262 ----- 0.049 1.955 0.535 RESID 178 (Y): 0.419 0.036 ----- 0.241 -0.276 0.408 RESID 179 (V): 3.032 -0.060 ----- 0.212 -1.066 -0.493 RESID 180 (P): ----- -0.086 ----- -0.508 0.860 ----- RESID 181 (N): -3.979 0.056 ----- -0.262 1.008 -0.116 RESID 182 (S): -1.185 -0.376 ----- 0.862 0.631 -0.027 RESID 183 (C): 6.554 -0.026 ----- 1.878 -1.747 0.816 RESID 184 (D): 8.736 0.060 ----- -1.292 -0.451 0.245 RESID 185 (G): 3.283 ----- ----- -1.078 ----- -0.015 RESID 186 (E): 0.326 -0.146 ----- 0.478 1.052 -0.048 RESID 187 (T): 3.181 0.354 ----- -0.375 1.804 1.322 RESID 188 (D): -3.277 -0.249 ----- -0.140 2.423 -0.767 RESID 189 (Q): -3.518 -0.040 ----- -0.519 -0.479 -0.665 RESID 190 (F): -4.255 -0.365 ----- 0.174 0.479 -0.472 RESID 191 (S): 2.124 -0.342 ----- -0.372 0.565 0.908 RESID 192 (F): -1.539 0.028 ----- 0.528 -0.164 -0.192 RESID 193 (K): -0.737 0.164 ----- 0.280 1.068 -0.035 RESID 194 (I): 0.285 -0.256 ----- 1.376 1.166 0.697 RESID 195 (S): 4.112 0.539 ----- -1.967 1.593 0.062 RESID 196 (L): 7.682 0.409 ----- -1.052 1.359 -0.013 RESID 197 (V): 6.827 0.117 ----- 0.472 -1.568 0.404 RESID 198 (P): ----- 0.233 ----- -4.036 2.770 ----- RESID 199 (P): ----- 0.310 ----- -0.648 2.148 ----- RESID 200 (Y): 7.887 -0.399 ----- 0.342 -1.344 0.578 RESID 201 (Q): 0.671 -0.496 ----- -0.919 -2.474 -0.548 RESID 202 (K): -2.407 -0.442 ----- -0.134 3.354 -1.227 RESID 203 (D): -1.677 -0.241 ----- 1.703 -0.476 0.482 RESID 204 (G): 6.792 ----- ----- 0.800 ----- 1.228 RESID 205 (S): -1.450 0.119 ----- 0.237 0.062 -0.538 RESID 206 (K): 2.695 1.043 ----- -1.488 4.975 0.615 RESID 207 (V): 1.367 0.360 ----- -0.522 0.422 0.784 RESID 208 (E): -3.663 0.646 ----- -0.517 3.314 -0.373 RESID 209 (F): -5.814 0.398 ----- 0.411 -0.360 1.596 RESID 210 (C): -2.242 0.021 ----- -0.425 -1.301 0.088 RESID 211 (I): -1.600 -0.341 ----- 0.403 1.482 -0.421 RESID 212 (R): 0.595 0.524 ----- -0.033 2.367 0.039 RESID 213 (Y): -0.899 0.149 ----- -2.057 0.540 0.155 RESID 214 (E): -1.854 0.281 ----- -0.166 0.404 1.204 RESID 215 (T): -2.116 -0.153 ----- 0.947 1.374 -0.793 RESID 216 (S): -2.191 -0.056 ----- -0.599 -0.314 -0.382 RESID 217 (V): -1.989 -0.061 ----- -0.242 -0.249 0.641 RESID 218 (G): 0.979 ----- ----- 0.166 ----- -0.463 RESID 219 (T): 0.275 -0.205 ----- -0.592 0.771 0.105 RESID 220 (F): -0.377 0.095 ----- -0.123 0.683 0.057 RESID 221 (W): -1.858 -0.138 ----- 0.068 0.092 0.390 RESID 222 (S): -1.485 0.570 ----- -0.973 2.462 0.857 RESID 223 (N): 2.900 0.068 ----- -0.662 -3.665 1.198 RESID 224 (N): ----- -0.502 ----- 0.989 -2.086 ----- RESID 225 (N): -2.993 -0.054 ----- 0.629 -1.028 0.790 RESID 226 (G): -6.906 ----- ----- 0.220 ----- -0.784 RESID 227 (T): -5.352 0.059 ----- 1.574 -0.480 -0.648 RESID 228 (N): ----- -0.417 ----- -0.703 -1.484 ----- RESID 229 (Y): 3.210 -0.162 ----- 1.819 -1.913 -0.427 RESID 230 (T): -1.568 0.025 ----- 0.557 0.104 -0.755 RESID 231 (L): 0.117 0.390 ----- -1.283 0.279 1.089 RESID 232 (V): 1.145 0.421 ----- -0.821 3.255 0.171 RESID 233 (C): -0.024 0.775 ----- -2.905 2.279 0.020 RESID 234 (Q): 6.127 0.580 ----- -0.209 0.966 1.203 RESID 235 (K): 3.068 -0.982 ----- 1.858 -1.384 0.517 RESID 236 (K): 6.906 0.097 ----- -1.991 0.776 -0.022 DATA CS_STAT_INFO N RMS: 3.436 ppm Count: 127 Average Difference: 0.195 +/- 3.444 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 130 Average Difference: -0.006 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 136 Average Difference: -0.029 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.688 ppm Count: 130 Average Difference: -0.370 +/- 1.653 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 127 Average Difference: -0.163 +/- 0.603 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.492 -0.087 RESID 101 (M): CA 55.657 55.657 55.940 -0.283 RESID 101 (M): CB 32.655 32.655 34.177 -1.522 RESID 102 (Q): N 122.307 122.307 124.113 -1.806 RESID 102 (Q): HA 4.371 4.371 4.143 0.228 RESID 102 (Q): CA 55.931 55.931 56.430 -0.499 RESID 102 (Q): CB 29.369 29.369 29.054 0.315 RESID 102 (Q): H 8.489 8.489 8.528 -0.039 RESID 103 (T): N 116.150 116.150 118.464 -2.314 RESID 103 (T): HA 4.296 4.296 4.412 -0.116 RESID 103 (T): CA 61.955 61.955 61.822 0.134 RESID 103 (T): CB 69.897 69.897 69.796 0.101 RESID 103 (T): H 8.182 8.182 8.182 -0.000 RESID 104 (E): N 123.445 123.445 125.677 -2.232 RESID 104 (E): HA 4.281 4.281 4.358 -0.077 RESID 104 (E): CA 56.205 56.205 55.729 0.476 RESID 104 (E): CB 30.464 30.464 28.467 1.997 RESID 104 (E): H 8.423 8.423 8.661 -0.238 RESID 105 (E): N 122.562 122.562 121.322 1.240 RESID 105 (E): HA 4.351 4.351 4.164 0.187 RESID 105 (E): CA 55.931 55.931 53.774 2.157 RESID 105 (E): CB 32.107 32.107 32.205 -0.098 RESID 105 (E): H 8.340 8.340 7.813 0.527 RESID 106 (Y): N 120.557 120.557 119.636 0.921 RESID 106 (Y): HA 5.020 5.020 4.254 0.766 RESID 106 (Y): CA 57.300 57.300 58.732 -1.432 RESID 106 (Y): CB 41.692 41.692 36.954 4.738 RESID 106 (Y): H 8.287 8.287 7.935 0.352 RESID 107 (V): N 117.827 117.827 116.238 1.589 RESID 107 (V): HA 4.613 4.613 3.990 0.623 RESID 107 (V): CA 59.491 59.491 58.787 0.704 RESID 107 (V): CB 35.393 35.393 35.514 -0.121 RESID 107 (V): H 9.187 9.187 7.611 1.576 RESID 108 (L): N 122.337 122.337 120.948 1.389 RESID 108 (L): HA 5.007 5.007 4.990 0.017 RESID 108 (L): CA 53.193 53.193 53.415 -0.222 RESID 108 (L): CB 43.882 43.882 45.362 -1.480 RESID 108 (L): H 8.287 8.287 8.256 0.031 RESID 109 (S): N 118.013 118.013 120.026 -2.013 RESID 109 (S): HA 4.851 4.851 4.826 0.025 RESID 109 (S): CA 54.562 54.562 55.621 -1.059 RESID 109 (S): CB 64.420 64.420 62.650 1.770 RESID 109 (S): H 8.974 8.974 8.572 0.402 RESID 110 (P): HA 4.643 4.643 4.269 0.374 RESID 110 (P): CA 55.902 55.902 61.914 -6.012 RESID 110 (P): CB 30.672 30.672 32.077 -1.405 RESID 111 (L): N 122.242 122.242 121.193 1.049 RESID 111 (L): HA 4.664 4.664 4.541 0.123 RESID 111 (L): CA 53.193 53.193 54.512 -1.319 RESID 111 (L): CB 40.870 40.870 42.413 -1.543 RESID 111 (L): H 8.460 8.460 7.709 0.751 RESID 112 (F): N 114.591 114.591 115.420 -0.829 RESID 112 (F): HA 4.976 4.976 4.765 0.211 RESID 112 (F): CA 54.288 54.288 55.544 -1.256 RESID 112 (F): CB 40.596 40.596 40.447 0.149 RESID 112 (F): H 6.530 6.530 6.901 -0.371 RESID 113 (D): N 120.637 120.637 121.487 -0.850 RESID 113 (D): HA 4.982 4.982 4.728 0.254 RESID 113 (D): CA 52.919 52.919 55.764 -2.845 RESID 113 (D): CB 43.335 43.335 41.380 1.954 RESID 113 (D): H 8.851 8.851 8.671 0.180 RESID 114 (L): N 122.704 122.704 121.755 0.949 RESID 114 (L): HA 4.831 4.831 4.966 -0.135 RESID 114 (L): CA 52.919 52.919 51.193 1.726 RESID 114 (L): CB 41.144 41.144 46.250 -5.106 RESID 114 (L): H 8.588 8.588 8.227 0.360 RESID 115 (P): HA 4.447 4.447 4.804 -0.357 RESID 115 (P): CA 63.598 63.598 62.583 1.015 RESID 115 (P): CB 31.560 31.560 31.004 0.556 RESID 116 (A): N 126.266 126.266 127.863 -1.597 RESID 116 (A): HA 4.224 4.224 4.152 0.072 RESID 116 (A): CA 53.740 53.740 53.665 0.075 RESID 116 (A): CB 19.511 19.511 19.656 -0.145 RESID 116 (A): H 9.280 9.280 8.824 0.456 RESID 117 (S): N 108.944 108.944 110.090 -1.146 RESID 117 (S): HA 4.727 4.727 4.643 0.084 RESID 117 (S): CA 56.205 56.205 57.692 -1.487 RESID 117 (S): CB 66.611 66.611 66.047 0.564 RESID 117 (S): H 7.564 7.564 7.486 0.078 RESID 118 (K): N 123.715 123.715 122.789 0.926 RESID 118 (K): HA 4.020 4.020 4.210 -0.190 RESID 118 (K): CA 59.217 59.217 58.539 0.678 RESID 118 (K): CB 31.560 31.560 32.491 -0.931 RESID 118 (K): H 9.075 9.075 8.710 0.365 RESID 119 (E): N 119.273 119.273 120.428 -1.155 RESID 119 (E): HA 3.936 3.936 4.033 -0.097 RESID 119 (E): CA 60.586 60.586 60.156 0.430 RESID 119 (E): CB 28.821 28.821 29.426 -0.605 RESID 119 (E): H 8.670 8.670 8.618 0.052 RESID 120 (D): N 120.773 120.773 119.503 1.270 RESID 120 (D): HA 4.418 4.418 4.392 0.026 RESID 120 (D): CA 57.300 57.300 56.990 0.310 RESID 120 (D): CB 41.418 41.418 40.420 0.998 RESID 120 (D): H 7.834 7.834 8.296 -0.462 RESID 121 (L): N 120.542 120.542 120.725 -0.183 RESID 121 (L): HA 3.853 3.853 4.032 -0.179 RESID 121 (L): CA 58.943 58.943 57.898 1.045 RESID 121 (L): CB 41.418 41.418 42.004 -0.586 RESID 121 (L): H 7.891 7.891 8.280 -0.389 RESID 122 (M): N 115.657 115.657 116.519 -0.862 RESID 122 (M): HA 4.259 4.259 3.999 0.260 RESID 122 (M): CA 56.753 56.753 57.681 -0.928 RESID 122 (M): CB 29.917 29.917 31.397 -1.480 RESID 122 (M): H 8.551 8.551 8.144 0.407 RESID 123 (Q): N 119.199 119.199 116.970 2.229 RESID 123 (Q): HA 4.080 4.080 4.001 0.079 RESID 123 (Q): CA 59.217 59.217 58.900 0.317 RESID 123 (Q): CB 28.274 28.274 28.327 -0.053 RESID 123 (Q): H 7.942 7.942 8.377 -0.435 RESID 124 (Q): N 118.714 118.714 118.551 0.163 RESID 124 (Q): HA 4.203 4.203 4.232 -0.029 RESID 124 (Q): CA 58.943 58.943 57.911 1.032 RESID 124 (Q): CB 29.095 29.095 28.596 0.499 RESID 124 (Q): H 7.905 7.905 7.749 0.156 RESID 125 (L): N 122.726 122.726 121.482 1.244 RESID 125 (L): HA 3.659 3.659 4.181 -0.522 RESID 125 (L): CA 57.574 57.574 56.425 1.149 RESID 125 (L): CB 42.513 42.513 41.655 0.858 RESID 125 (L): H 9.034 9.034 8.227 0.807 RESID 126 (Q): N 114.405 114.405 116.500 -2.095 RESID 126 (Q): HA 3.841 3.841 4.197 -0.356 RESID 126 (Q): CA 58.396 58.396 57.139 1.257 RESID 126 (Q): CB 28.000 28.000 28.683 -0.683 RESID 126 (Q): H 7.437 7.437 7.799 -0.362 RESID 127 (V): N 115.174 115.174 116.802 -1.628 RESID 127 (V): HA 3.960 3.960 4.122 -0.162 RESID 127 (V): CA 64.146 64.146 63.620 0.526 RESID 127 (V): CB 33.203 33.203 33.187 0.016 RESID 127 (V): H 7.056 7.056 7.731 -0.675 RESID 128 (Q): N 116.167 116.167 117.244 -1.077 RESID 128 (Q): HA 4.355 4.355 4.669 -0.314 RESID 128 (Q): CA 57.574 57.574 54.332 3.242 RESID 128 (Q): CB 30.738 30.738 26.706 4.032 RESID 128 (Q): H 8.323 8.323 8.110 0.213 RESID 129 (K): N 113.827 113.827 118.967 -5.140 RESID 129 (K): HA 3.646 3.646 3.957 -0.311 RESID 129 (K): CA 60.586 60.586 58.778 1.808 RESID 129 (K): CB 30.191 30.191 31.667 -1.476 RESID 129 (K): H 8.621 8.621 7.419 1.202 RESID 130 (A): N 120.394 120.394 120.034 0.360 RESID 130 (A): HA 4.976 4.976 4.795 0.181 RESID 130 (A): CA 51.002 51.002 50.793 0.209 RESID 130 (A): CB 22.249 22.249 19.638 2.611 RESID 130 (A): H 7.891 7.891 7.596 0.295 RESID 131 (M): N 117.794 117.794 120.266 -2.472 RESID 131 (M): HA 4.578 4.578 5.052 -0.474 RESID 131 (M): CA 54.836 54.836 53.425 1.411 RESID 131 (M): CB 38.132 38.132 36.478 1.654 RESID 131 (M): H 8.715 8.715 8.742 -0.027 RESID 132 (L): N 123.183 123.183 122.540 0.643 RESID 132 (L): HA 4.171 4.171 4.289 -0.118 RESID 132 (L): CA 55.931 55.931 55.881 0.050 RESID 132 (L): CB 43.335 43.335 43.115 0.220 RESID 132 (L): H 6.916 6.916 8.857 -1.941 RESID 133 (E): N 128.994 128.994 125.901 3.093 RESID 133 (E): HA 4.395 4.395 4.532 -0.137 RESID 133 (E): CA 57.026 57.026 57.018 0.008 RESID 133 (E): CB 32.381 32.381 32.155 0.226 RESID 133 (E): H 9.586 9.586 9.142 0.444 RESID 134 (S): N 110.557 110.557 112.304 -1.747 RESID 134 (S): HA 4.768 4.768 4.884 -0.116 RESID 134 (S): CA 57.300 57.300 57.712 -0.412 RESID 134 (S): CB 65.241 65.241 66.730 -1.489 RESID 134 (S): H 7.782 7.782 7.852 -0.070 RESID 135 (T): N 110.147 110.147 116.033 -5.886 RESID 135 (T): HA 5.054 5.054 5.124 -0.070 RESID 135 (T): CA 59.217 59.217 60.582 -1.365 RESID 135 (T): CB 72.909 72.909 70.379 2.530 RESID 135 (T): H 8.304 8.304 8.677 -0.373 RESID 136 (E): N 120.953 120.953 123.264 -2.311 RESID 136 (E): HA 4.524 4.524 4.829 -0.305 RESID 136 (E): CA 55.110 55.110 54.603 0.506 RESID 136 (E): CB 33.203 33.203 32.939 0.264 RESID 136 (E): H 8.648 8.648 9.279 -0.631 RESID 137 (Y): N 126.389 126.389 121.443 4.946 RESID 137 (Y): HA 4.706 4.706 4.489 0.217 RESID 137 (Y): CA 57.848 57.848 56.173 1.675 RESID 137 (Y): CB 38.406 38.406 39.080 -0.674 RESID 137 (Y): H 8.889 8.889 8.239 0.650 RESID 138 (V): N 127.128 127.128 124.551 2.577 RESID 138 (V): HA 4.273 4.273 4.405 -0.132 RESID 138 (V): CA 60.586 60.586 59.748 0.838 RESID 138 (V): CB 32.655 32.655 31.781 0.874 RESID 138 (V): H 7.828 7.828 8.734 -0.906 RESID 139 (P): HA 4.410 4.410 4.412 -0.002 RESID 139 (P): CA 63.872 63.872 64.082 -0.210 RESID 139 (P): CB 32.107 32.107 30.793 1.314 RESID 140 (G): N 111.669 111.669 113.624 -1.955 RESID 140 (G): CA 46.073 46.073 44.927 1.146 RESID 140 (G): H 8.869 8.869 8.883 -0.014 RESID 141 (S): N 113.461 113.461 115.144 -1.683 RESID 141 (S): HA 4.854 4.854 4.798 0.056 RESID 141 (S): CA 57.300 57.300 56.297 1.004 RESID 141 (S): CB 65.789 65.789 64.591 1.198 RESID 141 (S): H 7.852 7.852 7.993 -0.141 RESID 142 (T): N 117.213 117.213 119.800 -2.587 RESID 142 (T): HA 4.424 4.424 3.922 0.502 RESID 142 (T): CA 60.586 60.586 61.961 -1.375 RESID 142 (T): CB 66.884 66.884 66.501 0.383 RESID 142 (T): H 8.722 8.722 8.329 0.393 RESID 143 (S): N 114.963 114.963 115.914 -0.951 RESID 143 (S): HA 5.512 5.512 4.918 0.594 RESID 143 (S): CA 56.753 56.753 57.047 -0.294 RESID 143 (S): CB 66.337 66.337 66.064 0.273 RESID 143 (S): H 7.856 7.856 7.697 0.159 RESID 144 (M): N 123.663 123.663 120.555 3.108 RESID 144 (M): HA 4.811 4.811 4.814 -0.003 RESID 144 (M): CA 54.014 54.014 53.688 0.326 RESID 144 (M): CB 37.036 37.036 36.641 0.395 RESID 144 (M): H 9.000 9.000 8.614 0.386 RESID 145 (K): N 125.649 125.649 126.755 -1.106 RESID 145 (K): HA 4.735 4.735 5.027 -0.292 RESID 145 (K): CA 54.288 54.288 53.952 0.336 RESID 145 (K): CB 34.846 34.846 36.448 -1.602 RESID 145 (K): H 8.782 8.782 9.170 -0.388 RESID 146 (G): N 111.190 111.190 112.746 -1.556 RESID 146 (G): CA 43.882 43.882 43.496 0.386 RESID 146 (G): H 7.960 7.960 7.641 0.319 RESID 147 (I): N 119.909 119.909 125.431 -5.522 RESID 147 (I): HA 4.841 4.841 5.088 -0.247 RESID 147 (I): CA 58.396 58.396 59.321 -0.925 RESID 147 (I): CB 38.132 38.132 39.229 -1.097 RESID 147 (I): H 8.070 8.070 8.858 -0.788 RESID 148 (I): N 129.024 129.024 128.388 0.636 RESID 148 (I): HA 4.521 4.521 4.512 0.009 RESID 148 (I): CA 59.217 59.217 60.198 -0.981 RESID 148 (I): CB 41.965 41.965 41.010 0.955 RESID 148 (I): H 9.848 9.848 9.421 0.427 RESID 149 (R): N 128.476 128.476 128.206 0.270 RESID 149 (R): HA 5.242 5.242 5.051 0.191 RESID 149 (R): CA 53.193 53.193 54.348 -1.155 RESID 149 (R): CB 31.286 31.286 31.178 0.108 RESID 149 (R): H 8.847 8.847 9.219 -0.372 RESID 150 (V): N 117.388 117.388 122.471 -5.083 RESID 150 (V): HA 5.157 5.157 5.093 0.064 RESID 150 (V): CA 57.574 57.574 58.882 -1.308 RESID 150 (V): CB 34.024 34.024 34.802 -0.778 RESID 150 (V): H 8.866 8.866 9.120 -0.254 RESID 151 (L): N 121.468 121.468 125.448 -3.980 RESID 151 (L): HA 4.420 4.420 4.500 -0.080 RESID 151 (L): CA 54.288 54.288 53.381 0.907 RESID 151 (L): CB 44.430 44.430 42.033 2.397 RESID 151 (L): H 8.405 8.405 8.210 0.195 RESID 152 (N): N 127.400 127.400 124.821 2.579 RESID 152 (N): HA 4.682 4.682 4.716 -0.034 RESID 152 (N): CA 53.467 53.467 53.488 -0.021 RESID 152 (N): CB 35.941 35.941 38.132 -2.191 RESID 152 (N): H 9.019 9.019 8.741 0.278 RESID 153 (I): N 119.199 119.199 118.715 0.484 RESID 153 (I): HA 4.302 4.302 4.466 -0.164 RESID 153 (I): CA 61.408 61.408 60.597 0.811 RESID 153 (I): CB 39.227 39.227 39.199 0.028 RESID 153 (I): H 7.922 7.922 7.646 0.276 RESID 154 (S): N 112.583 112.583 114.959 -2.376 RESID 154 (S): HA 4.535 4.535 4.794 -0.259 RESID 154 (S): CA 57.026 57.026 57.093 -0.067 RESID 154 (S): CB 65.515 65.515 66.433 -0.918 RESID 154 (S): H 7.393 7.393 7.759 -0.366 RESID 155 (F): N 123.790 123.790 124.209 -0.419 RESID 155 (F): HA 4.422 4.422 4.306 0.116 RESID 155 (F): CA 60.312 60.312 60.391 -0.079 RESID 155 (F): CB 38.953 38.953 39.690 -0.737 RESID 155 (F): H 8.744 8.744 8.922 -0.178 RESID 156 (E): N 119.425 119.425 119.731 -0.306 RESID 156 (E): HA 4.279 4.279 4.208 0.071 RESID 156 (E): CA 56.479 56.479 55.200 1.279 RESID 156 (E): CB 29.917 29.917 27.400 2.517 RESID 156 (E): H 8.365 8.365 8.861 -0.496 RESID 157 (K): N 122.539 122.539 122.203 0.336 RESID 157 (K): HA 4.912 4.912 4.673 0.238 RESID 157 (K): CA 55.657 55.657 54.720 0.937 RESID 157 (K): CB 37.036 37.036 34.045 2.991 RESID 157 (K): H 8.172 8.172 7.958 0.214 RESID 158 (L): N 122.891 122.891 126.517 -3.626 RESID 158 (L): HA 4.380 4.380 4.665 -0.285 RESID 158 (L): CA 54.836 54.836 53.450 1.386 RESID 158 (L): CB 46.347 46.347 43.619 2.728 RESID 158 (L): H 8.542 8.542 8.922 -0.380 RESID 159 (V): N 123.985 123.985 126.288 -2.303 RESID 159 (V): HA 4.426 4.426 4.298 0.128 RESID 159 (V): CA 61.134 61.134 61.740 -0.606 RESID 159 (V): CB 33.477 33.477 31.321 2.156 RESID 159 (V): H 8.722 8.722 8.662 0.060 RESID 160 (Y): N 123.086 123.086 127.914 -4.828 RESID 160 (Y): HA 5.334 5.334 5.240 0.094 RESID 160 (Y): CA 55.383 55.383 56.931 -1.548 RESID 160 (Y): CB 42.239 42.239 42.282 -0.043 RESID 160 (Y): H 9.036 9.036 9.180 -0.144 RESID 161 (V): N 121.753 121.753 121.940 -0.187 RESID 161 (V): HA 4.394 4.394 4.956 -0.562 RESID 161 (V): CA 61.408 61.408 61.024 0.384 RESID 161 (V): CB 32.929 32.929 33.921 -0.992 RESID 161 (V): H 9.291 9.291 9.363 -0.072 RESID 162 (R): N 129.832 129.832 126.744 3.088 RESID 162 (R): HA 5.475 5.475 5.255 0.220 RESID 162 (R): CA 55.110 55.110 55.138 -0.028 RESID 162 (R): CB 31.286 31.286 33.642 -2.356 RESID 162 (R): H 8.857 8.857 9.591 -0.734 RESID 163 (M): N 125.116 125.116 121.069 4.047 RESID 163 (M): HA 5.978 5.978 5.617 0.361 RESID 163 (M): CA 53.193 53.193 53.169 0.024 RESID 163 (M): CB 38.406 38.406 36.083 2.323 RESID 163 (M): H 9.483 9.483 8.532 0.951 RESID 164 (S): N 112.107 112.107 113.274 -1.167 RESID 164 (S): HA 4.554 4.554 4.522 0.032 RESID 164 (S): CA 57.026 57.026 57.774 -0.748 RESID 164 (S): CB 64.146 64.146 64.957 -0.811 RESID 164 (S): H 8.636 8.636 8.384 0.252 RESID 165 (L): N 128.731 128.731 127.429 1.302 RESID 165 (L): HA 4.874 4.874 4.580 0.294 RESID 165 (L): CA 54.288 54.288 53.817 0.471 RESID 165 (L): CB 42.513 42.513 41.669 0.844 RESID 165 (L): H 9.082 9.082 8.794 0.288 RESID 166 (D): N 121.872 121.872 118.271 3.601 RESID 166 (D): HA 4.750 4.750 4.743 0.007 RESID 166 (D): CA 52.097 52.097 52.775 -0.678 RESID 166 (D): CB 40.049 40.049 43.190 -3.141 RESID 166 (D): H 8.276 8.276 6.947 1.329 RESID 167 (D): N 118.123 118.123 118.749 -0.626 RESID 167 (D): HA 4.136 4.136 4.592 -0.456 RESID 167 (D): CA 56.205 56.205 54.825 1.380 RESID 167 (D): CB 38.679 38.679 40.839 -2.160 RESID 167 (D): H 8.908 8.908 8.539 0.369 RESID 168 (W): N 108.312 108.312 114.795 -6.483 RESID 168 (W): HA 3.802 3.802 4.365 -0.563 RESID 168 (W): CA 58.669 58.669 58.179 0.490 RESID 168 (W): CB 24.166 24.166 26.258 -2.092 RESID 168 (W): H 8.260 8.260 7.306 0.954 RESID 169 (Q): N 123.579 123.579 115.978 7.601 RESID 169 (Q): HA 4.101 4.101 4.371 -0.270 RESID 169 (Q): CA 59.491 59.491 57.290 2.201 RESID 169 (Q): CB 28.548 28.548 29.510 -0.962 RESID 169 (Q): H 7.656 7.656 8.221 -0.565 RESID 170 (T): N 113.203 113.203 113.426 -0.223 RESID 170 (T): HA 4.487 4.487 4.591 -0.104 RESID 170 (T): CA 60.860 60.860 61.287 -0.427 RESID 170 (T): CB 72.909 72.909 70.959 1.950 RESID 170 (T): H 9.892 9.892 7.536 2.356 RESID 171 (H): N 113.176 113.176 123.774 -10.598 RESID 171 (H): HA 5.393 5.393 5.513 -0.120 RESID 171 (H): CA 55.383 55.383 54.307 1.076 RESID 171 (H): CB 33.203 33.203 31.351 1.852 RESID 171 (H): H 7.870 7.870 8.316 -0.446 RESID 172 (Y): N 118.397 118.397 122.127 -3.730 RESID 172 (Y): HA 4.750 4.750 4.523 0.227 RESID 172 (Y): CA 57.300 57.300 56.371 0.929 RESID 172 (Y): CB 41.692 41.692 38.009 3.683 RESID 172 (Y): H 9.040 9.040 8.409 0.630 RESID 173 (D): N 124.367 124.367 120.401 3.966 RESID 173 (D): HA 5.653 5.653 4.715 0.938 RESID 173 (D): CA 53.467 53.467 55.955 -2.488 RESID 173 (D): CB 41.965 41.965 39.626 2.339 RESID 173 (D): H 8.454 8.454 8.590 -0.136 RESID 174 (I): N 125.740 125.740 121.274 4.466 RESID 174 (I): HA 4.227 4.227 4.148 0.079 RESID 174 (I): CA 60.586 60.586 60.470 0.116 RESID 174 (I): CB 41.144 41.144 39.929 1.215 RESID 174 (I): H 9.567 9.567 8.874 0.693 RESID 175 (L): N 129.668 129.668 129.204 0.464 RESID 175 (L): HA 4.195 4.195 3.854 0.341 RESID 175 (L): CA 55.110 55.110 53.670 1.440 RESID 175 (L): CB 42.239 42.239 42.938 -0.699 RESID 175 (L): H 8.662 8.662 8.486 0.176 RESID 176 (A): N 132.270 132.270 129.970 2.300 RESID 176 (A): HA 4.711 4.711 4.314 0.397 RESID 176 (A): CA 51.550 51.550 51.846 -0.296 RESID 176 (A): CB 19.785 19.785 20.423 -0.638 RESID 176 (A): H 8.921 8.921 8.674 0.247 RESID 177 (E): N 120.299 120.299 120.317 -0.018 RESID 177 (E): HA 4.754 4.754 4.551 0.203 RESID 177 (E): CA 54.836 54.836 55.165 -0.329 RESID 177 (E): CB 32.655 32.655 31.267 1.388 RESID 177 (E): H 9.131 9.131 8.938 0.193 RESID 178 (Y): N 127.129 127.129 126.316 0.813 RESID 178 (Y): HA 3.272 3.272 3.476 -0.204 RESID 178 (Y): CA 58.396 58.396 57.618 0.778 RESID 178 (Y): CB 38.132 38.132 38.598 -0.466 RESID 178 (Y): H 9.078 9.078 8.676 0.402 RESID 179 (V): N 132.469 132.469 128.798 3.671 RESID 179 (V): HA 3.935 3.935 4.078 -0.143 RESID 179 (V): CA 59.765 59.765 59.024 0.741 RESID 179 (V): CB 31.012 31.012 31.924 -0.912 RESID 179 (V): H 7.741 7.741 7.814 -0.073 RESID 180 (P): HA 3.996 3.996 4.240 -0.244 RESID 180 (P): CA 63.598 63.598 63.468 0.130 RESID 180 (P): CB 32.107 32.107 32.062 0.045 RESID 181 (N): N 115.296 115.296 117.887 -2.591 RESID 181 (N): HA 4.488 4.488 4.416 0.072 RESID 181 (N): CA 54.562 54.562 54.572 -0.010 RESID 181 (N): CB 37.584 37.584 37.038 0.546 RESID 181 (N): H 8.698 8.698 8.914 -0.216 RESID 182 (S): N 112.170 112.170 114.893 -2.723 RESID 182 (S): HA 4.150 4.150 4.366 -0.216 RESID 182 (S): CA 59.491 59.491 60.357 -0.866 RESID 182 (S): CB 63.872 63.872 63.465 0.407 RESID 182 (S): H 7.754 7.754 7.795 -0.041 RESID 183 (C): N 124.382 124.382 122.494 1.888 RESID 183 (C): HA 5.252 5.252 4.739 0.513 RESID 183 (C): CA 59.217 59.217 60.010 -0.793 RESID 183 (C): CB 28.548 28.548 28.508 0.040 RESID 183 (C): H 8.115 8.115 7.679 0.436 RESID 184 (D): N 130.284 130.284 129.421 0.863 RESID 184 (D): HA 4.894 4.894 4.856 0.038 RESID 184 (D): CA 52.371 52.371 52.811 -0.440 RESID 184 (D): CB 40.322 40.322 40.548 -0.226 RESID 184 (D): H 8.748 8.748 8.381 0.367 RESID 185 (G): N 113.783 113.783 112.574 1.209 RESID 185 (G): CA 45.799 45.799 46.886 -1.087 RESID 185 (G): H 8.727 8.727 8.233 0.494 RESID 186 (E): N 120.957 120.957 120.227 0.730 RESID 186 (E): HA 4.417 4.417 4.427 -0.010 RESID 186 (E): CA 58.122 58.122 57.861 0.261 RESID 186 (E): CB 31.834 31.834 31.434 0.400 RESID 186 (E): H 8.075 8.075 8.385 -0.310 RESID 187 (T): N 111.439 111.439 109.261 2.178 RESID 187 (T): HA 5.408 5.408 5.078 0.330 RESID 187 (T): CA 59.765 59.765 60.279 -0.514 RESID 187 (T): CB 74.004 74.004 72.153 1.850 RESID 187 (T): H 8.859 8.859 7.462 1.397 RESID 188 (D): N 117.200 117.200 121.901 -4.701 RESID 188 (D): HA 4.929 4.929 5.230 -0.301 RESID 188 (D): CA 53.740 53.740 54.325 -0.585 RESID 188 (D): CB 47.442 47.442 45.073 2.369 RESID 188 (D): H 8.265 8.265 9.104 -0.839 RESID 189 (Q): N 114.492 114.492 118.811 -4.319 RESID 189 (Q): HA 5.647 5.647 5.592 0.055 RESID 189 (Q): CA 54.288 54.288 54.878 -0.590 RESID 189 (Q): CB 32.381 32.381 32.366 0.015 RESID 189 (Q): H 8.130 8.130 8.887 -0.757 RESID 190 (F): N 118.210 118.210 122.988 -4.778 RESID 190 (F): HA 5.087 5.087 5.457 -0.370 RESID 190 (F): CA 55.931 55.931 55.717 0.214 RESID 190 (F): CB 44.156 44.156 43.600 0.556 RESID 190 (F): H 9.135 9.135 9.561 -0.426 RESID 191 (S): N 117.213 117.213 114.648 2.565 RESID 191 (S): HA 5.711 5.711 5.948 -0.237 RESID 191 (S): CA 56.205 56.205 56.721 -0.516 RESID 191 (S): CB 67.158 67.158 66.566 0.592 RESID 191 (S): H 10.154 10.154 9.271 0.883 RESID 192 (F): N 116.627 116.627 116.772 -0.145 RESID 192 (F): HA 5.079 5.079 5.019 0.060 RESID 192 (F): CA 56.205 56.205 55.674 0.531 RESID 192 (F): CB 41.418 41.418 41.580 -0.162 RESID 192 (F): H 8.370 8.370 8.827 -0.457 RESID 193 (K): N 120.052 120.052 120.928 -0.876 RESID 193 (K): HA 4.993 4.993 4.890 0.103 RESID 193 (K): CA 54.836 54.836 54.196 0.640 RESID 193 (K): CB 36.215 36.215 35.752 0.463 RESID 193 (K): H 8.258 8.258 8.288 -0.030 RESID 194 (I): N 122.112 122.112 125.127 -3.015 RESID 194 (I): HA 4.297 4.297 4.498 -0.201 RESID 194 (I): CA 60.312 60.312 59.507 0.805 RESID 194 (I): CB 42.787 42.787 42.083 0.704 RESID 194 (I): H 8.506 8.506 8.782 -0.276 RESID 195 (S): N 120.869 120.869 118.941 1.928 RESID 195 (S): HA 5.037 5.037 4.355 0.682 RESID 195 (S): CA 57.026 57.026 58.741 -1.715 RESID 195 (S): CB 65.241 65.241 63.497 1.744 RESID 195 (S): H 8.476 8.476 8.555 -0.079 RESID 196 (L): N 124.651 124.651 117.630 7.021 RESID 196 (L): HA 4.727 4.727 4.117 0.610 RESID 196 (L): CA 54.014 54.014 55.331 -1.317 RESID 196 (L): CB 43.608 43.608 41.958 1.650 RESID 196 (L): H 8.235 8.235 8.178 0.057 RESID 197 (V): N 118.330 118.330 112.276 6.054 RESID 197 (V): HA 4.678 4.678 4.519 0.159 RESID 197 (V): CA 58.396 58.396 57.736 0.660 RESID 197 (V): CB 32.107 32.107 31.909 0.198 RESID 197 (V): H 8.085 8.085 7.846 0.239 RESID 198 (P): HA 4.574 4.574 4.388 0.186 RESID 198 (P): CA 62.503 62.503 65.924 -3.421 RESID 198 (P): CB 32.381 32.381 29.488 2.893 RESID 199 (P): HA 4.463 4.463 4.021 0.442 RESID 199 (P): CA 63.872 63.872 64.252 -0.380 RESID 199 (P): CB 33.203 33.203 31.032 2.171 RESID 200 (Y): N 123.827 123.827 115.879 7.948 RESID 200 (Y): HA 4.307 4.307 4.654 -0.347 RESID 200 (Y): CA 58.669 58.669 58.739 -0.070 RESID 200 (Y): CB 38.406 38.406 39.858 -1.452 RESID 200 (Y): H 8.639 8.639 7.882 0.757 RESID 201 (Q): N 119.372 119.372 118.912 0.460 RESID 201 (Q): HA 3.944 3.944 4.543 -0.599 RESID 201 (Q): CA 54.836 54.836 55.276 -0.440 RESID 201 (Q): CB 28.000 28.000 31.511 -3.511 RESID 201 (Q): H 7.122 7.122 7.576 -0.454 RESID 202 (K): N 123.738 123.738 127.534 -3.796 RESID 202 (K): HA 4.135 4.135 4.477 -0.342 RESID 202 (K): CA 55.110 55.110 55.796 -0.686 RESID 202 (K): CB 34.298 34.298 31.429 2.869 RESID 202 (K): H 7.218 7.218 8.747 -1.529 RESID 203 (D): N 122.644 122.644 121.623 1.021 RESID 203 (D): HA 4.422 4.422 4.682 -0.260 RESID 203 (D): CA 56.205 56.205 54.022 2.183 RESID 203 (D): CB 41.692 41.692 42.423 -0.731 RESID 203 (D): H 8.812 8.812 8.062 0.750 RESID 204 (G): N 114.956 114.956 106.247 8.709 RESID 204 (G): CA 45.525 45.525 45.568 -0.043 RESID 204 (G): H 9.092 9.092 7.577 1.515 RESID 205 (S): N 117.200 117.200 116.069 1.131 RESID 205 (S): HA 4.463 4.463 4.501 -0.038 RESID 205 (S): CA 59.765 59.765 58.257 1.508 RESID 205 (S): CB 64.146 64.146 64.713 -0.567 RESID 205 (S): H 7.865 7.865 8.563 -0.698 RESID 206 (K): N 122.239 122.239 118.517 3.722 RESID 206 (K): HA 5.315 5.315 4.088 1.227 RESID 206 (K): CA 55.110 55.110 56.633 -1.522 RESID 206 (K): CB 35.393 35.393 29.369 6.024 RESID 206 (K): H 8.603 8.603 7.940 0.663 RESID 207 (V): N 121.460 121.460 119.749 1.711 RESID 207 (V): HA 4.541 4.541 4.020 0.521 RESID 207 (V): CA 60.586 60.586 61.866 -1.280 RESID 207 (V): CB 35.120 35.120 33.586 1.534 RESID 207 (V): H 8.955 8.955 7.853 1.102 RESID 208 (E): N 124.434 124.434 128.644 -4.210 RESID 208 (E): HA 5.900 5.900 5.133 0.767 RESID 208 (E): CA 54.288 54.288 54.471 -0.183 RESID 208 (E): CB 35.120 35.120 31.307 3.813 RESID 208 (E): H 8.220 8.220 8.636 -0.416 RESID 209 (F): N 115.263 115.263 122.077 -6.814 RESID 209 (F): HA 6.474 6.474 6.015 0.459 RESID 209 (F): CA 56.205 56.205 55.363 0.842 RESID 209 (F): CB 42.513 42.513 42.696 -0.183 RESID 209 (F): H 9.581 9.581 7.814 1.767 RESID 210 (C): N 115.055 115.055 117.229 -2.174 RESID 210 (C): HA 5.133 5.133 5.294 -0.161 RESID 210 (C): CA 55.931 55.931 56.373 -0.442 RESID 210 (C): CB 30.738 30.738 31.738 -1.000 RESID 210 (C): H 9.632 9.632 9.579 0.053 RESID 211 (I): N 120.292 120.292 121.671 -1.379 RESID 211 (I): HA 4.826 4.826 5.073 -0.247 RESID 211 (I): CA 60.860 60.860 60.358 0.502 RESID 211 (I): CB 41.418 41.418 39.983 1.435 RESID 211 (I): H 9.042 9.042 9.495 -0.454 RESID 212 (R): N 128.279 128.279 127.830 0.449 RESID 212 (R): HA 4.210 4.210 3.853 0.357 RESID 212 (R): CA 54.562 54.562 54.475 0.087 RESID 212 (R): CB 32.929 32.929 31.014 1.915 RESID 212 (R): H 9.115 9.115 9.160 -0.045 RESID 213 (Y): N 129.561 129.561 130.458 -0.897 RESID 213 (Y): HA 5.469 5.469 5.251 0.218 RESID 213 (Y): CA 52.645 52.645 54.528 -1.883 RESID 213 (Y): CB 39.501 39.501 38.793 0.708 RESID 213 (Y): H 9.255 9.255 9.200 0.055 RESID 214 (E): N 127.490 127.490 129.795 -2.305 RESID 214 (E): HA 4.528 4.528 4.368 0.160 RESID 214 (E): CA 55.931 55.931 55.772 0.159 RESID 214 (E): CB 30.738 30.738 30.074 0.664 RESID 214 (E): H 9.442 9.442 9.042 0.400 RESID 215 (T): N 112.986 112.986 115.693 -2.707 RESID 215 (T): HA 5.064 5.064 4.923 0.141 RESID 215 (T): CA 59.765 59.765 59.129 0.636 RESID 215 (T): CB 73.183 73.183 71.737 1.446 RESID 215 (T): H 7.566 7.566 8.220 -0.654 RESID 216 (S): N 113.374 113.374 116.586 -3.212 RESID 216 (S): HA 4.360 4.360 4.330 0.030 RESID 216 (S): CA 60.039 60.039 60.913 -0.874 RESID 216 (S): CB 62.777 62.777 62.995 -0.218 RESID 216 (S): H 8.069 8.069 8.771 -0.702 RESID 217 (V): N 112.866 112.866 114.656 -1.790 RESID 217 (V): HA 4.534 4.534 4.501 0.033 RESID 217 (V): CA 60.586 60.586 60.745 -0.159 RESID 217 (V): CB 31.286 31.286 31.116 0.171 RESID 217 (V): H 7.965 7.965 7.159 0.806 RESID 218 (G): N 109.366 109.366 108.532 0.834 RESID 218 (G): CA 44.430 44.430 44.119 0.311 RESID 218 (G): H 6.900 6.900 7.428 -0.528 RESID 219 (T): N 119.025 119.025 118.278 0.747 RESID 219 (T): HA 4.779 4.779 4.968 -0.189 RESID 219 (T): CA 61.682 61.682 62.702 -1.020 RESID 219 (T): CB 69.897 69.897 69.184 0.713 RESID 219 (T): H 8.128 8.128 8.030 0.098 RESID 220 (F): N 127.441 127.441 127.847 -0.406 RESID 220 (F): HA 4.859 4.859 4.821 0.038 RESID 220 (F): CA 56.753 56.753 56.883 -0.130 RESID 220 (F): CB 41.418 41.418 41.408 0.010 RESID 220 (F): H 9.157 9.157 9.162 -0.005 RESID 221 (W): N 123.708 123.708 124.825 -1.117 RESID 221 (W): HA 5.606 5.606 5.641 -0.035 RESID 221 (W): CA 55.931 55.931 55.984 -0.053 RESID 221 (W): CB 31.012 31.012 31.317 -0.305 RESID 221 (W): H 9.078 9.078 8.873 0.205 RESID 222 (S): N 118.923 118.923 119.505 -0.582 RESID 222 (S): HA 5.132 5.132 4.637 0.495 RESID 222 (S): CA 57.026 57.026 57.914 -0.888 RESID 222 (S): CB 64.968 64.968 62.675 2.293 RESID 222 (S): H 9.642 9.642 8.853 0.789 RESID 223 (N): N 124.936 124.936 122.572 2.364 RESID 223 (N): HA 4.670 4.670 4.705 -0.035 RESID 223 (N): CA 51.550 51.550 52.462 -0.911 RESID 223 (N): CB 37.858 37.858 40.952 -3.094 RESID 223 (N): H 9.004 9.004 7.872 1.132 RESID 224 (N): HA 4.190 4.190 4.558 -0.368 RESID 224 (N): CA 52.371 52.371 55.709 -3.338 RESID 224 (N): CB 35.667 35.667 38.992 -3.325 RESID 225 (N): N 115.920 115.920 114.993 0.927 RESID 225 (N): HA 4.327 4.327 4.710 -0.383 RESID 225 (N): CA 54.288 54.288 54.509 -0.221 RESID 225 (N): CB 37.310 37.310 38.520 -1.210 RESID 225 (N): H 8.768 8.768 8.047 0.721 RESID 226 (G): N 104.550 104.550 107.697 -3.147 RESID 226 (G): CA 45.251 45.251 45.424 -0.173 RESID 226 (G): H 7.444 7.444 8.355 -0.911 RESID 227 (T): N 111.964 111.964 116.052 -4.088 RESID 227 (T): HA 4.298 4.298 4.517 -0.219 RESID 227 (T): CA 61.682 61.682 60.811 0.871 RESID 227 (T): CB 70.444 70.444 70.164 0.280 RESID 227 (T): H 7.176 7.176 7.751 -0.575 RESID 228 (N): HA 4.015 4.015 4.588 -0.573 RESID 228 (N): CA 55.110 55.110 55.289 -0.179 RESID 228 (N): CB 38.406 38.406 40.273 -1.867 RESID 229 (Y): N 119.605 119.605 116.407 3.198 RESID 229 (Y): HA 3.896 3.896 4.220 -0.324 RESID 229 (Y): CA 58.669 58.669 56.936 1.733 RESID 229 (Y): CB 37.036 37.036 38.330 -1.294 RESID 229 (Y): H 8.355 8.355 8.533 -0.178 RESID 230 (T): N 118.972 118.972 120.687 -1.715 RESID 230 (T): HA 5.558 5.558 5.347 0.211 RESID 230 (T): CA 62.503 62.503 62.062 0.441 RESID 230 (T): CB 70.444 70.444 69.861 0.584 RESID 230 (T): H 8.069 8.069 8.319 -0.250 RESID 231 (L): N 125.108 125.108 123.697 1.411 RESID 231 (L): HA 5.262 5.262 5.230 0.032 RESID 231 (L): CA 53.193 53.193 53.246 -0.053 RESID 231 (L): CB 46.347 46.347 45.131 1.216 RESID 231 (L): H 9.366 9.366 8.033 1.333 RESID 232 (V): N 118.868 118.868 115.733 3.135 RESID 232 (V): HA 4.981 4.981 4.495 0.486 RESID 232 (V): CA 59.491 59.491 60.531 -1.040 RESID 232 (V): CB 35.120 35.120 31.535 3.585 RESID 232 (V): H 9.057 9.057 8.180 0.877 RESID 233 (C): N 127.646 127.646 127.562 0.084 RESID 233 (C): HA 5.037 5.037 4.467 0.570 RESID 233 (C): CA 58.122 58.122 60.388 -2.266 RESID 233 (C): CB 27.452 27.452 26.064 1.389 RESID 233 (C): H 8.975 8.975 8.902 0.073 RESID 234 (Q): N 127.581 127.581 123.272 4.309 RESID 234 (Q): HA 5.188 5.188 4.693 0.495 RESID 234 (Q): CA 54.014 54.014 53.812 0.202 RESID 234 (Q): CB 32.655 32.655 32.071 0.584 RESID 234 (Q): H 9.224 9.224 8.197 1.027 RESID 235 (K): N 124.479 124.479 121.823 2.656 RESID 235 (K): HA 4.030 4.030 4.268 -0.238 RESID 235 (K): CA 56.753 56.753 56.902 -0.149 RESID 235 (K): CB 33.203 33.203 33.463 -0.260 RESID 235 (K): H 8.909 8.909 8.683 0.226 RESID 236 (K): N 127.561 127.561 121.886 5.675 RESID 236 (K): HA 4.066 4.066 4.075 -0.009 RESID 236 (K): CA 56.752 56.752 58.842 -2.090 RESID 236 (K): CB 33.395 33.395 32.513 0.882 RESID 236 (K): H 8.419 8.419 8.651 -0.232 N HA C CA CB H RESID 102 (Q): -1.806 0.228 ----- -0.499 0.315 -0.039 RESID 103 (T): -2.314 -0.116 ----- 0.134 0.101 -0.000 RESID 104 (E): -2.232 -0.077 ----- 0.476 1.997 -0.238 RESID 105 (E): 1.240 0.187 ----- 2.157 -0.098 0.527 RESID 106 (Y): 0.921 0.766 ----- -1.432 4.738 0.352 RESID 107 (V): 1.589 0.623 ----- 0.704 -0.121 1.576 RESID 108 (L): 1.389 0.017 ----- -0.222 -1.480 0.031 RESID 109 (S): -2.013 0.025 ----- -1.059 1.770 0.402 RESID 110 (P): ----- 0.374 ----- -6.012 -1.405 ----- RESID 111 (L): 1.049 0.123 ----- -1.319 -1.543 0.751 RESID 112 (F): -0.829 0.211 ----- -1.256 0.149 -0.371 RESID 113 (D): -0.850 0.254 ----- -2.845 1.954 0.180 RESID 114 (L): 0.949 -0.135 ----- 1.726 -5.106 0.360 RESID 115 (P): ----- -0.357 ----- 1.015 0.556 ----- RESID 116 (A): -1.597 0.072 ----- 0.075 -0.145 0.456 RESID 117 (S): -1.146 0.084 ----- -1.487 0.564 0.078 RESID 118 (K): 0.926 -0.190 ----- 0.678 -0.931 0.365 RESID 119 (E): -1.155 -0.097 ----- 0.430 -0.605 0.052 RESID 120 (D): 1.270 0.026 ----- 0.310 0.998 -0.462 RESID 121 (L): -0.183 -0.179 ----- 1.045 -0.586 -0.389 RESID 122 (M): -0.862 0.260 ----- -0.928 -1.480 0.407 RESID 123 (Q): 2.229 0.079 ----- 0.317 -0.053 -0.435 RESID 124 (Q): 0.163 -0.029 ----- 1.032 0.499 0.156 RESID 125 (L): 1.244 -0.522 ----- 1.149 0.858 0.807 RESID 126 (Q): -2.095 -0.356 ----- 1.257 -0.683 -0.362 RESID 127 (V): -1.628 -0.162 ----- 0.526 0.016 -0.675 RESID 128 (Q): -1.077 -0.314 ----- 3.242 4.032 0.213 RESID 129 (K): -5.140 -0.311 ----- 1.808 -1.476 1.202 RESID 130 (A): 0.360 0.181 ----- 0.209 2.611 0.295 RESID 131 (M): -2.472 -0.474 ----- 1.411 1.654 -0.027 RESID 132 (L): 0.643 -0.118 ----- 0.050 0.220 -1.941 RESID 133 (E): 3.093 -0.137 ----- 0.008 0.226 0.444 RESID 134 (S): -1.747 -0.116 ----- -0.412 -1.489 -0.070 RESID 135 (T): -5.886 -0.070 ----- -1.365 2.530 -0.373 RESID 136 (E): -2.311 -0.305 ----- 0.506 0.264 -0.631 RESID 137 (Y): 4.946 0.217 ----- 1.675 -0.674 0.650 RESID 138 (V): 2.577 -0.132 ----- 0.838 0.874 -0.906 RESID 139 (P): ----- -0.002 ----- -0.210 1.314 ----- RESID 140 (G): -1.955 ----- ----- 1.146 ----- -0.014 RESID 141 (S): -1.683 0.056 ----- 1.004 1.198 -0.141 RESID 142 (T): -2.587 0.502 ----- -1.375 0.383 0.393 RESID 143 (S): -0.951 0.594 ----- -0.294 0.273 0.159 RESID 144 (M): 3.108 -0.003 ----- 0.326 0.395 0.386 RESID 145 (K): -1.106 -0.292 ----- 0.336 -1.602 -0.388 RESID 146 (G): -1.556 ----- ----- 0.386 ----- 0.319 RESID 147 (I): -5.522 -0.247 ----- -0.925 -1.097 -0.788 RESID 148 (I): 0.636 0.009 ----- -0.981 0.955 0.427 RESID 149 (R): 0.270 0.191 ----- -1.155 0.108 -0.372 RESID 150 (V): -5.083 0.064 ----- -1.308 -0.778 -0.254 RESID 151 (L): -3.980 -0.080 ----- 0.907 2.397 0.195 RESID 152 (N): 2.579 -0.034 ----- -0.021 -2.191 0.278 RESID 153 (I): 0.484 -0.164 ----- 0.811 0.028 0.276 RESID 154 (S): -2.376 -0.259 ----- -0.067 -0.918 -0.366 RESID 155 (F): -0.419 0.116 ----- -0.079 -0.737 -0.178 RESID 156 (E): -0.306 0.071 ----- 1.279 2.517 -0.496 RESID 157 (K): 0.336 0.238 ----- 0.937 2.991 0.214 RESID 158 (L): -3.626 -0.285 ----- 1.386 2.728 -0.380 RESID 159 (V): -2.303 0.128 ----- -0.606 2.156 0.060 RESID 160 (Y): -4.828 0.094 ----- -1.548 -0.043 -0.144 RESID 161 (V): -0.187 -0.562 ----- 0.384 -0.992 -0.072 RESID 162 (R): 3.088 0.220 ----- -0.028 -2.356 -0.734 RESID 163 (M): 4.047 0.361 ----- 0.024 2.323 0.951 RESID 164 (S): -1.167 0.032 ----- -0.748 -0.811 0.252 RESID 165 (L): 1.302 0.294 ----- 0.471 0.844 0.288 RESID 166 (D): 3.601 0.007 ----- -0.678 -3.141 1.329 RESID 167 (D): -0.626 -0.456 ----- 1.380 -2.160 0.369 RESID 168 (W): -6.483 -0.563 ----- 0.490 -2.092 0.954 RESID 169 (Q): 7.601 -0.270 ----- 2.201 -0.962 -0.565 RESID 170 (T): -0.223 -0.104 ----- -0.427 1.950 2.356 RESID 171 (H): -10.598 -0.120 ----- 1.076 1.852 -0.446 RESID 172 (Y): -3.730 0.227 ----- 0.929 3.683 0.630 RESID 173 (D): 3.966 0.938 ----- -2.488 2.339 -0.136 RESID 174 (I): 4.466 0.079 ----- 0.116 1.215 0.693 RESID 175 (L): 0.464 0.341 ----- 1.440 -0.699 0.176 RESID 176 (A): 2.300 0.397 ----- -0.296 -0.638 0.247 RESID 177 (E): -0.018 0.203 ----- -0.329 1.388 0.193 RESID 178 (Y): 0.813 -0.204 ----- 0.778 -0.466 0.402 RESID 179 (V): 3.671 -0.143 ----- 0.741 -0.912 -0.073 RESID 180 (P): ----- -0.244 ----- 0.130 0.045 ----- RESID 181 (N): -2.591 0.072 ----- -0.010 0.546 -0.216 RESID 182 (S): -2.723 -0.216 ----- -0.866 0.407 -0.041 RESID 183 (C): 1.888 0.513 ----- -0.793 0.040 0.436 RESID 184 (D): 0.863 0.038 ----- -0.440 -0.226 0.367 RESID 185 (G): 1.209 ----- ----- -1.087 ----- 0.494 RESID 186 (E): 0.730 -0.010 ----- 0.261 0.400 -0.310 RESID 187 (T): 2.178 0.330 ----- -0.514 1.850 1.397 RESID 188 (D): -4.701 -0.301 ----- -0.585 2.369 -0.839 RESID 189 (Q): -4.319 0.055 ----- -0.590 0.015 -0.757 RESID 190 (F): -4.778 -0.370 ----- 0.214 0.556 -0.426 RESID 191 (S): 2.565 -0.237 ----- -0.516 0.592 0.883 RESID 192 (F): -0.145 0.060 ----- 0.531 -0.162 -0.457 RESID 193 (K): -0.876 0.103 ----- 0.640 0.463 -0.030 RESID 194 (I): -3.015 -0.201 ----- 0.805 0.704 -0.276 RESID 195 (S): 1.928 0.682 ----- -1.715 1.744 -0.079 RESID 196 (L): 7.021 0.610 ----- -1.317 1.650 0.057 RESID 197 (V): 6.054 0.159 ----- 0.660 0.198 0.239 RESID 198 (P): ----- 0.186 ----- -3.421 2.893 ----- RESID 199 (P): ----- 0.442 ----- -0.380 2.171 ----- RESID 200 (Y): 7.948 -0.347 ----- -0.070 -1.452 0.757 RESID 201 (Q): 0.460 -0.599 ----- -0.440 -3.511 -0.454 RESID 202 (K): -3.796 -0.342 ----- -0.686 2.869 -1.529 RESID 203 (D): 1.021 -0.260 ----- 2.183 -0.731 0.750 RESID 204 (G): 8.709 ----- ----- -0.043 ----- 1.515 RESID 205 (S): 1.131 -0.038 ----- 1.508 -0.567 -0.698 RESID 206 (K): 3.722 1.227 ----- -1.522 6.024 0.663 RESID 207 (V): 1.711 0.521 ----- -1.280 1.534 1.102 RESID 208 (E): -4.210 0.767 ----- -0.183 3.813 -0.416 RESID 209 (F): -6.814 0.459 ----- 0.842 -0.183 1.767 RESID 210 (C): -2.174 -0.161 ----- -0.442 -1.000 0.053 RESID 211 (I): -1.379 -0.247 ----- 0.502 1.435 -0.454 RESID 212 (R): 0.449 0.357 ----- 0.087 1.915 -0.045 RESID 213 (Y): -0.897 0.218 ----- -1.883 0.708 0.055 RESID 214 (E): -2.305 0.160 ----- 0.159 0.664 0.400 RESID 215 (T): -2.707 0.141 ----- 0.636 1.446 -0.654 RESID 216 (S): -3.212 0.030 ----- -0.874 -0.218 -0.702 RESID 217 (V): -1.790 0.033 ----- -0.159 0.171 0.806 RESID 218 (G): 0.834 ----- ----- 0.311 ----- -0.528 RESID 219 (T): 0.747 -0.189 ----- -1.020 0.713 0.098 RESID 220 (F): -0.406 0.038 ----- -0.130 0.010 -0.005 RESID 221 (W): -1.117 -0.035 ----- -0.053 -0.305 0.205 RESID 222 (S): -0.582 0.495 ----- -0.888 2.293 0.789 RESID 223 (N): 2.364 -0.035 ----- -0.911 -3.094 1.132 RESID 224 (N): ----- -0.368 ----- -3.338 -3.325 ----- RESID 225 (N): 0.927 -0.383 ----- -0.221 -1.210 0.721 RESID 226 (G): -3.147 ----- ----- -0.173 ----- -0.911 RESID 227 (T): -4.088 -0.219 ----- 0.871 0.280 -0.575 RESID 228 (N): ----- -0.573 ----- -0.179 -1.867 ----- RESID 229 (Y): 3.198 -0.324 ----- 1.733 -1.294 -0.178 RESID 230 (T): -1.715 0.211 ----- 0.441 0.584 -0.250 RESID 231 (L): 1.411 0.032 ----- -0.053 1.216 1.333 RESID 232 (V): 3.135 0.486 ----- -1.040 3.585 0.877 RESID 233 (C): 0.084 0.570 ----- -2.266 1.389 0.073 RESID 234 (Q): 4.309 0.495 ----- 0.202 0.584 1.027 RESID 235 (K): 2.656 -0.238 ----- -0.149 -0.260 0.226 RESID 236 (K): 5.675 -0.009 ----- -2.090 0.882 -0.232 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 127 Average Difference: 0.157 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 130 Average Difference: -0.034 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 136 Average Difference: 0.081 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.740 ppm Count: 130 Average Difference: -0.364 +/- 1.709 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 127 Average Difference: -0.122 +/- 0.643 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.680 -0.275 RESID 101 (M): CA 55.657 55.657 56.112 -0.455 RESID 101 (M): CB 32.655 32.655 34.797 -2.142 RESID 102 (Q): N 122.307 122.307 121.470 0.837 RESID 102 (Q): HA 4.371 4.371 4.302 0.069 RESID 102 (Q): CA 55.931 55.931 56.007 -0.076 RESID 102 (Q): CB 29.369 29.369 28.276 1.093 RESID 102 (Q): H 8.489 8.489 8.106 0.383 RESID 103 (T): N 116.150 116.150 118.846 -2.696 RESID 103 (T): HA 4.296 4.296 4.524 -0.228 RESID 103 (T): CA 61.955 61.955 61.855 0.100 RESID 103 (T): CB 69.897 69.897 70.435 -0.538 RESID 103 (T): H 8.182 8.182 7.707 0.475 RESID 104 (E): N 123.445 123.445 123.777 -0.332 RESID 104 (E): HA 4.281 4.281 4.396 -0.115 RESID 104 (E): CA 56.205 56.205 55.487 0.718 RESID 104 (E): CB 30.464 30.464 29.695 0.769 RESID 104 (E): H 8.423 8.423 8.609 -0.186 RESID 105 (E): N 122.562 122.562 120.276 2.286 RESID 105 (E): HA 4.351 4.351 4.153 0.198 RESID 105 (E): CA 55.931 55.931 54.442 1.489 RESID 105 (E): CB 32.107 32.107 31.096 1.011 RESID 105 (E): H 8.340 8.340 7.328 1.012 RESID 106 (Y): N 120.557 120.557 118.475 2.082 RESID 106 (Y): HA 5.020 5.020 4.043 0.977 RESID 106 (Y): CA 57.300 57.300 58.862 -1.562 RESID 106 (Y): CB 41.692 41.692 36.472 5.220 RESID 106 (Y): H 8.287 8.287 7.969 0.318 RESID 107 (V): N 117.827 117.827 116.584 1.243 RESID 107 (V): HA 4.613 4.613 4.438 0.175 RESID 107 (V): CA 59.491 59.491 58.840 0.651 RESID 107 (V): CB 35.393 35.393 35.330 0.063 RESID 107 (V): H 9.187 9.187 7.511 1.676 RESID 108 (L): N 122.337 122.337 121.882 0.455 RESID 108 (L): HA 5.007 5.007 5.247 -0.240 RESID 108 (L): CA 53.193 53.193 53.541 -0.348 RESID 108 (L): CB 43.882 43.882 45.361 -1.479 RESID 108 (L): H 8.287 8.287 8.694 -0.407 RESID 109 (S): N 118.013 118.013 119.803 -1.790 RESID 109 (S): HA 4.851 4.851 4.964 -0.113 RESID 109 (S): CA 54.562 54.562 55.563 -1.001 RESID 109 (S): CB 64.420 64.420 63.152 1.268 RESID 109 (S): H 8.974 8.974 8.724 0.250 RESID 110 (P): HA 4.643 4.643 4.563 0.080 RESID 110 (P): CA 55.902 55.902 61.713 -5.811 RESID 110 (P): CB 30.672 30.672 31.941 -1.269 RESID 111 (L): N 122.242 122.242 119.161 3.081 RESID 111 (L): HA 4.664 4.664 4.629 0.035 RESID 111 (L): CA 53.193 53.193 54.525 -1.332 RESID 111 (L): CB 40.870 40.870 40.753 0.117 RESID 111 (L): H 8.460 8.460 8.168 0.292 RESID 112 (F): N 114.591 114.591 116.961 -2.370 RESID 112 (F): HA 4.976 4.976 4.833 0.143 RESID 112 (F): CA 54.288 54.288 54.887 -0.599 RESID 112 (F): CB 40.596 40.596 40.253 0.343 RESID 112 (F): H 6.530 6.530 6.553 -0.023 RESID 113 (D): N 120.637 120.637 120.341 0.296 RESID 113 (D): HA 4.982 4.982 4.758 0.224 RESID 113 (D): CA 52.919 52.919 54.608 -1.689 RESID 113 (D): CB 43.335 43.335 41.918 1.417 RESID 113 (D): H 8.851 8.851 8.582 0.269 RESID 114 (L): N 122.704 122.704 121.868 0.836 RESID 114 (L): HA 4.831 4.831 4.819 0.012 RESID 114 (L): CA 52.919 52.919 51.574 1.345 RESID 114 (L): CB 41.144 41.144 45.769 -4.625 RESID 114 (L): H 8.588 8.588 8.195 0.393 RESID 115 (P): HA 4.447 4.447 4.475 -0.028 RESID 115 (P): CA 63.598 63.598 63.282 0.316 RESID 115 (P): CB 31.560 31.560 31.518 0.042 RESID 116 (A): N 126.266 126.266 128.050 -1.784 RESID 116 (A): HA 4.224 4.224 4.161 0.063 RESID 116 (A): CA 53.740 53.740 53.220 0.520 RESID 116 (A): CB 19.511 19.511 19.298 0.213 RESID 116 (A): H 9.280 9.280 8.524 0.756 RESID 117 (S): N 108.944 108.944 110.012 -1.068 RESID 117 (S): HA 4.727 4.727 4.589 0.138 RESID 117 (S): CA 56.205 56.205 57.309 -1.104 RESID 117 (S): CB 66.611 66.611 64.835 1.776 RESID 117 (S): H 7.564 7.564 7.484 0.080 RESID 118 (K): N 123.715 123.715 121.403 2.312 RESID 118 (K): HA 4.020 4.020 4.082 -0.062 RESID 118 (K): CA 59.217 59.217 59.149 0.068 RESID 118 (K): CB 31.560 31.560 31.822 -0.262 RESID 118 (K): H 9.075 9.075 8.836 0.239 RESID 119 (E): N 119.273 119.273 120.619 -1.346 RESID 119 (E): HA 3.936 3.936 4.090 -0.154 RESID 119 (E): CA 60.586 60.586 59.938 0.648 RESID 119 (E): CB 28.821 28.821 29.441 -0.620 RESID 119 (E): H 8.670 8.670 8.484 0.186 RESID 120 (D): N 120.773 120.773 120.763 0.010 RESID 120 (D): HA 4.418 4.418 4.332 0.086 RESID 120 (D): CA 57.300 57.300 57.990 -0.690 RESID 120 (D): CB 41.418 41.418 40.658 0.760 RESID 120 (D): H 7.834 7.834 8.374 -0.540 RESID 121 (L): N 120.542 120.542 121.669 -1.127 RESID 121 (L): HA 3.853 3.853 4.052 -0.199 RESID 121 (L): CA 58.943 58.943 57.828 1.115 RESID 121 (L): CB 41.418 41.418 42.103 -0.685 RESID 121 (L): H 7.891 7.891 8.175 -0.284 RESID 122 (M): N 115.657 115.657 116.439 -0.782 RESID 122 (M): HA 4.259 4.259 4.004 0.255 RESID 122 (M): CA 56.753 56.753 57.566 -0.813 RESID 122 (M): CB 29.917 29.917 31.315 -1.398 RESID 122 (M): H 8.551 8.551 8.159 0.392 RESID 123 (Q): N 119.199 119.199 116.582 2.617 RESID 123 (Q): HA 4.080 4.080 4.029 0.051 RESID 123 (Q): CA 59.217 59.217 58.696 0.521 RESID 123 (Q): CB 28.274 28.274 28.368 -0.094 RESID 123 (Q): H 7.942 7.942 8.386 -0.444 RESID 124 (Q): N 118.714 118.714 118.247 0.467 RESID 124 (Q): HA 4.203 4.203 4.289 -0.086 RESID 124 (Q): CA 58.943 58.943 57.660 1.282 RESID 124 (Q): CB 29.095 29.095 28.761 0.334 RESID 124 (Q): H 7.905 7.905 7.742 0.163 RESID 125 (L): N 122.726 122.726 121.546 1.180 RESID 125 (L): HA 3.659 3.659 4.196 -0.537 RESID 125 (L): CA 57.574 57.574 56.215 1.359 RESID 125 (L): CB 42.513 42.513 41.601 0.912 RESID 125 (L): H 9.034 9.034 8.291 0.743 RESID 126 (Q): N 114.405 114.405 116.256 -1.851 RESID 126 (Q): HA 3.841 3.841 4.259 -0.418 RESID 126 (Q): CA 58.396 58.396 56.777 1.619 RESID 126 (Q): CB 28.000 28.000 28.712 -0.712 RESID 126 (Q): H 7.437 7.437 7.831 -0.394 RESID 127 (V): N 115.174 115.174 117.223 -2.049 RESID 127 (V): HA 3.960 3.960 4.248 -0.288 RESID 127 (V): CA 64.146 64.146 63.312 0.834 RESID 127 (V): CB 33.203 33.203 33.279 -0.076 RESID 127 (V): H 7.056 7.056 7.867 -0.811 RESID 128 (Q): N 116.167 116.167 117.780 -1.613 RESID 128 (Q): HA 4.355 4.355 4.675 -0.320 RESID 128 (Q): CA 57.574 57.574 54.041 3.533 RESID 128 (Q): CB 30.738 30.738 26.558 4.180 RESID 128 (Q): H 8.323 8.323 8.169 0.154 RESID 129 (K): N 113.827 113.827 120.479 -6.652 RESID 129 (K): HA 3.646 3.646 3.983 -0.337 RESID 129 (K): CA 60.586 60.586 58.853 1.733 RESID 129 (K): CB 30.191 30.191 31.550 -1.359 RESID 129 (K): H 8.621 8.621 7.570 1.051 RESID 130 (A): N 120.394 120.394 120.379 0.015 RESID 130 (A): HA 4.976 4.976 4.993 -0.017 RESID 130 (A): CA 51.002 51.002 50.385 0.617 RESID 130 (A): CB 22.249 22.249 19.820 2.429 RESID 130 (A): H 7.891 7.891 7.523 0.368 RESID 131 (M): N 117.794 117.794 121.014 -3.220 RESID 131 (M): HA 4.578 4.578 5.465 -0.887 RESID 131 (M): CA 54.836 54.836 53.777 1.059 RESID 131 (M): CB 38.132 38.132 37.558 0.574 RESID 131 (M): H 8.715 8.715 9.070 -0.355 RESID 132 (L): N 123.183 123.183 122.174 1.009 RESID 132 (L): HA 4.171 4.171 4.351 -0.180 RESID 132 (L): CA 55.931 55.931 56.063 -0.132 RESID 132 (L): CB 43.335 43.335 43.169 0.166 RESID 132 (L): H 6.916 6.916 8.928 -2.012 RESID 133 (E): N 128.994 128.994 126.502 2.492 RESID 133 (E): HA 4.395 4.395 4.607 -0.212 RESID 133 (E): CA 57.026 57.026 56.912 0.114 RESID 133 (E): CB 32.381 32.381 32.466 -0.085 RESID 133 (E): H 9.586 9.586 9.273 0.313 RESID 134 (S): N 110.557 110.557 114.412 -3.855 RESID 134 (S): HA 4.768 4.768 4.921 -0.153 RESID 134 (S): CA 57.300 57.300 57.805 -0.505 RESID 134 (S): CB 65.241 65.241 67.057 -1.816 RESID 134 (S): H 7.782 7.782 7.796 -0.014 RESID 135 (T): N 110.147 110.147 115.097 -4.950 RESID 135 (T): HA 5.054 5.054 5.090 -0.036 RESID 135 (T): CA 59.217 59.217 60.617 -1.400 RESID 135 (T): CB 72.909 72.909 71.030 1.879 RESID 135 (T): H 8.304 8.304 8.557 -0.253 RESID 136 (E): N 120.953 120.953 123.825 -2.872 RESID 136 (E): HA 4.524 4.524 4.948 -0.424 RESID 136 (E): CA 55.110 55.110 54.737 0.373 RESID 136 (E): CB 33.203 33.203 32.961 0.242 RESID 136 (E): H 8.648 8.648 9.184 -0.536 RESID 137 (Y): N 126.389 126.389 121.428 4.961 RESID 137 (Y): HA 4.706 4.706 4.484 0.222 RESID 137 (Y): CA 57.848 57.848 57.542 0.306 RESID 137 (Y): CB 38.406 38.406 39.484 -1.078 RESID 137 (Y): H 8.889 8.889 8.496 0.393 RESID 138 (V): N 127.128 127.128 123.283 3.845 RESID 138 (V): HA 4.273 4.273 4.549 -0.276 RESID 138 (V): CA 60.586 60.586 58.971 1.615 RESID 138 (V): CB 32.655 32.655 32.580 0.075 RESID 138 (V): H 7.828 7.828 8.284 -0.456 RESID 139 (P): HA 4.410 4.410 4.363 0.047 RESID 139 (P): CA 63.872 63.872 63.458 0.414 RESID 139 (P): CB 32.107 32.107 30.951 1.156 RESID 140 (G): N 111.669 111.669 115.415 -3.746 RESID 140 (G): CA 46.073 46.073 45.140 0.933 RESID 140 (G): H 8.869 8.869 8.966 -0.097 RESID 141 (S): N 113.461 113.461 118.091 -4.630 RESID 141 (S): HA 4.854 4.854 4.662 0.192 RESID 141 (S): CA 57.300 57.300 57.248 0.052 RESID 141 (S): CB 65.789 65.789 64.706 1.083 RESID 141 (S): H 7.852 7.852 7.742 0.110 RESID 142 (T): N 117.213 117.213 120.841 -3.628 RESID 142 (T): HA 4.424 4.424 3.708 0.716 RESID 142 (T): CA 60.586 60.586 62.236 -1.649 RESID 142 (T): CB 66.884 66.884 67.699 -0.815 RESID 142 (T): H 8.722 8.722 8.411 0.311 RESID 143 (S): N 114.963 114.963 116.853 -1.890 RESID 143 (S): HA 5.512 5.512 5.021 0.491 RESID 143 (S): CA 56.753 56.753 57.353 -0.601 RESID 143 (S): CB 66.337 66.337 66.305 0.032 RESID 143 (S): H 7.856 7.856 8.143 -0.287 RESID 144 (M): N 123.663 123.663 121.645 2.018 RESID 144 (M): HA 4.811 4.811 4.540 0.271 RESID 144 (M): CA 54.014 54.014 55.043 -1.029 RESID 144 (M): CB 37.036 37.036 35.557 1.479 RESID 144 (M): H 9.000 9.000 8.145 0.855 RESID 145 (K): N 125.649 125.649 123.368 2.281 RESID 145 (K): HA 4.735 4.735 5.175 -0.440 RESID 145 (K): CA 54.288 54.288 53.992 0.296 RESID 145 (K): CB 34.846 34.846 36.679 -1.833 RESID 145 (K): H 8.782 8.782 8.984 -0.202 RESID 146 (G): N 111.190 111.190 111.842 -0.652 RESID 146 (G): CA 43.882 43.882 43.415 0.467 RESID 146 (G): H 7.960 7.960 8.125 -0.165 RESID 147 (I): N 119.909 119.909 123.120 -3.211 RESID 147 (I): HA 4.841 4.841 5.059 -0.218 RESID 147 (I): CA 58.396 58.396 59.248 -0.853 RESID 147 (I): CB 38.132 38.132 39.357 -1.225 RESID 147 (I): H 8.070 8.070 9.031 -0.961 RESID 148 (I): N 129.024 129.024 128.945 0.079 RESID 148 (I): HA 4.521 4.521 4.666 -0.145 RESID 148 (I): CA 59.217 59.217 60.255 -1.038 RESID 148 (I): CB 41.965 41.965 40.384 1.581 RESID 148 (I): H 9.848 9.848 9.403 0.445 RESID 149 (R): N 128.476 128.476 127.322 1.154 RESID 149 (R): HA 5.242 5.242 5.354 -0.112 RESID 149 (R): CA 53.193 53.193 54.210 -1.017 RESID 149 (R): CB 31.286 31.286 33.527 -2.241 RESID 149 (R): H 8.847 8.847 9.186 -0.339 RESID 150 (V): N 117.388 117.388 117.961 -0.573 RESID 150 (V): HA 5.157 5.157 5.251 -0.094 RESID 150 (V): CA 57.574 57.574 58.756 -1.182 RESID 150 (V): CB 34.024 34.024 35.533 -1.509 RESID 150 (V): H 8.866 8.866 9.138 -0.272 RESID 151 (L): N 121.468 121.468 124.157 -2.689 RESID 151 (L): HA 4.420 4.420 4.653 -0.233 RESID 151 (L): CA 54.288 54.288 53.172 1.116 RESID 151 (L): CB 44.430 44.430 43.103 1.327 RESID 151 (L): H 8.405 8.405 7.996 0.409 RESID 152 (N): N 127.400 127.400 125.212 2.188 RESID 152 (N): HA 4.682 4.682 4.792 -0.110 RESID 152 (N): CA 53.467 53.467 53.379 0.088 RESID 152 (N): CB 35.941 35.941 38.449 -2.507 RESID 152 (N): H 9.019 9.019 8.698 0.321 RESID 153 (I): N 119.199 119.199 118.865 0.334 RESID 153 (I): HA 4.302 4.302 4.560 -0.258 RESID 153 (I): CA 61.408 61.408 60.554 0.854 RESID 153 (I): CB 39.227 39.227 38.489 0.738 RESID 153 (I): H 7.922 7.922 7.848 0.074 RESID 154 (S): N 112.583 112.583 115.422 -2.839 RESID 154 (S): HA 4.535 4.535 4.646 -0.111 RESID 154 (S): CA 57.026 57.026 57.912 -0.886 RESID 154 (S): CB 65.515 65.515 65.230 0.285 RESID 154 (S): H 7.393 7.393 7.733 -0.340 RESID 155 (F): N 123.790 123.790 125.165 -1.375 RESID 155 (F): HA 4.422 4.422 4.388 0.034 RESID 155 (F): CA 60.312 60.312 59.949 0.363 RESID 155 (F): CB 38.953 38.953 40.122 -1.169 RESID 155 (F): H 8.744 8.744 8.653 0.091 RESID 156 (E): N 119.425 119.425 119.755 -0.330 RESID 156 (E): HA 4.279 4.279 4.287 -0.008 RESID 156 (E): CA 56.479 56.479 55.889 0.590 RESID 156 (E): CB 29.917 29.917 27.873 2.044 RESID 156 (E): H 8.365 8.365 8.728 -0.363 RESID 157 (K): N 122.539 122.539 120.725 1.814 RESID 157 (K): HA 4.912 4.912 5.295 -0.383 RESID 157 (K): CA 55.657 55.657 54.142 1.515 RESID 157 (K): CB 37.036 37.036 35.645 1.391 RESID 157 (K): H 8.172 8.172 8.034 0.138 RESID 158 (L): N 122.891 122.891 121.389 1.502 RESID 158 (L): HA 4.380 4.380 4.620 -0.240 RESID 158 (L): CA 54.836 54.836 54.263 0.573 RESID 158 (L): CB 46.347 46.347 47.005 -0.658 RESID 158 (L): H 8.542 8.542 8.570 -0.028 RESID 159 (V): N 123.985 123.985 124.670 -0.685 RESID 159 (V): HA 4.426 4.426 4.542 -0.116 RESID 159 (V): CA 61.134 61.134 61.511 -0.377 RESID 159 (V): CB 33.477 33.477 32.635 0.842 RESID 159 (V): H 8.722 8.722 8.376 0.346 RESID 160 (Y): N 123.086 123.086 127.929 -4.843 RESID 160 (Y): HA 5.334 5.334 5.071 0.263 RESID 160 (Y): CA 55.383 55.383 56.985 -1.602 RESID 160 (Y): CB 42.239 42.239 41.898 0.341 RESID 160 (Y): H 9.036 9.036 9.055 -0.019 RESID 161 (V): N 121.753 121.753 124.472 -2.719 RESID 161 (V): HA 4.394 4.394 4.809 -0.415 RESID 161 (V): CA 61.408 61.408 61.358 0.050 RESID 161 (V): CB 32.929 32.929 32.948 -0.019 RESID 161 (V): H 9.291 9.291 9.350 -0.059 RESID 162 (R): N 129.832 129.832 127.391 2.441 RESID 162 (R): HA 5.475 5.475 5.231 0.244 RESID 162 (R): CA 55.110 55.110 55.265 -0.155 RESID 162 (R): CB 31.286 31.286 33.685 -2.399 RESID 162 (R): H 8.857 8.857 9.225 -0.368 RESID 163 (M): N 125.116 125.116 121.715 3.401 RESID 163 (M): HA 5.978 5.978 5.563 0.415 RESID 163 (M): CA 53.193 53.193 53.454 -0.261 RESID 163 (M): CB 38.406 38.406 36.385 2.021 RESID 163 (M): H 9.483 9.483 8.560 0.923 RESID 164 (S): N 112.107 112.107 114.233 -2.126 RESID 164 (S): HA 4.554 4.554 4.756 -0.202 RESID 164 (S): CA 57.026 57.026 57.353 -0.327 RESID 164 (S): CB 64.146 64.146 65.974 -1.828 RESID 164 (S): H 8.636 8.636 8.449 0.187 RESID 165 (L): N 128.731 128.731 124.584 4.147 RESID 165 (L): HA 4.874 4.874 4.492 0.382 RESID 165 (L): CA 54.288 54.288 54.827 -0.539 RESID 165 (L): CB 42.513 42.513 41.720 0.793 RESID 165 (L): H 9.082 9.082 8.599 0.483 RESID 166 (D): N 121.872 121.872 118.312 3.560 RESID 166 (D): HA 4.750 4.750 4.666 0.084 RESID 166 (D): CA 52.097 52.097 52.670 -0.573 RESID 166 (D): CB 40.049 40.049 43.427 -3.378 RESID 166 (D): H 8.276 8.276 7.120 1.156 RESID 167 (D): N 118.123 118.123 119.289 -1.166 RESID 167 (D): HA 4.136 4.136 4.639 -0.503 RESID 167 (D): CA 56.205 56.205 55.352 0.853 RESID 167 (D): CB 38.679 38.679 40.778 -2.099 RESID 167 (D): H 8.908 8.908 8.680 0.228 RESID 168 (W): N 108.312 108.312 115.972 -7.660 RESID 168 (W): HA 3.802 3.802 4.386 -0.584 RESID 168 (W): CA 58.669 58.669 57.902 0.767 RESID 168 (W): CB 24.166 24.166 26.517 -2.351 RESID 168 (W): H 8.260 8.260 7.771 0.489 RESID 169 (Q): N 123.579 123.579 117.588 5.991 RESID 169 (Q): HA 4.101 4.101 4.523 -0.422 RESID 169 (Q): CA 59.491 59.491 56.842 2.649 RESID 169 (Q): CB 28.548 28.548 29.870 -1.322 RESID 169 (Q): H 7.656 7.656 8.944 -1.288 RESID 170 (T): N 113.203 113.203 116.871 -3.668 RESID 170 (T): HA 4.487 4.487 4.467 0.020 RESID 170 (T): CA 60.860 60.860 61.314 -0.454 RESID 170 (T): CB 72.909 72.909 69.472 3.437 RESID 170 (T): H 9.892 9.892 7.594 2.298 RESID 171 (H): N 113.176 113.176 125.254 -12.078 RESID 171 (H): HA 5.393 5.393 5.498 -0.105 RESID 171 (H): CA 55.383 55.383 53.298 2.085 RESID 171 (H): CB 33.203 33.203 31.334 1.869 RESID 171 (H): H 7.870 7.870 8.112 -0.242 RESID 172 (Y): N 118.397 118.397 122.589 -4.192 RESID 172 (Y): HA 4.750 4.750 4.436 0.314 RESID 172 (Y): CA 57.300 57.300 56.795 0.505 RESID 172 (Y): CB 41.692 41.692 37.927 3.765 RESID 172 (Y): H 9.040 9.040 8.197 0.843 RESID 173 (D): N 124.367 124.367 119.805 4.562 RESID 173 (D): HA 5.653 5.653 4.724 0.929 RESID 173 (D): CA 53.467 53.467 55.921 -2.454 RESID 173 (D): CB 41.965 41.965 39.583 2.382 RESID 173 (D): H 8.454 8.454 8.582 -0.128 RESID 174 (I): N 125.740 125.740 121.433 4.307 RESID 174 (I): HA 4.227 4.227 4.127 0.100 RESID 174 (I): CA 60.586 60.586 60.450 0.136 RESID 174 (I): CB 41.144 41.144 39.597 1.547 RESID 174 (I): H 9.567 9.567 8.936 0.631 RESID 175 (L): N 129.668 129.668 129.977 -0.309 RESID 175 (L): HA 4.195 4.195 3.730 0.465 RESID 175 (L): CA 55.110 55.110 53.894 1.216 RESID 175 (L): CB 42.239 42.239 42.103 0.136 RESID 175 (L): H 8.662 8.662 8.394 0.268 RESID 176 (A): N 132.270 132.270 130.482 1.788 RESID 176 (A): HA 4.711 4.711 4.374 0.337 RESID 176 (A): CA 51.550 51.550 51.573 -0.023 RESID 176 (A): CB 19.785 19.785 20.219 -0.434 RESID 176 (A): H 8.921 8.921 8.523 0.398 RESID 177 (E): N 120.299 120.299 121.441 -1.142 RESID 177 (E): HA 4.754 4.754 4.607 0.147 RESID 177 (E): CA 54.836 54.836 55.223 -0.387 RESID 177 (E): CB 32.655 32.655 31.036 1.619 RESID 177 (E): H 9.131 9.131 8.836 0.295 RESID 178 (Y): N 127.129 127.129 125.656 1.473 RESID 178 (Y): HA 3.272 3.272 3.612 -0.340 RESID 178 (Y): CA 58.396 58.396 57.338 1.058 RESID 178 (Y): CB 38.132 38.132 38.684 -0.552 RESID 178 (Y): H 9.078 9.078 8.697 0.381 RESID 179 (V): N 132.469 132.469 129.554 2.915 RESID 179 (V): HA 3.935 3.935 4.000 -0.065 RESID 179 (V): CA 59.765 59.765 59.821 -0.056 RESID 179 (V): CB 31.012 31.012 32.049 -1.037 RESID 179 (V): H 7.741 7.741 8.228 -0.487 RESID 180 (P): HA 3.996 3.996 4.140 -0.144 RESID 180 (P): CA 63.598 63.598 63.870 -0.272 RESID 180 (P): CB 32.107 32.107 31.479 0.628 RESID 181 (N): N 115.296 115.296 118.534 -3.238 RESID 181 (N): HA 4.488 4.488 4.475 0.013 RESID 181 (N): CA 54.562 54.562 54.301 0.261 RESID 181 (N): CB 37.584 37.584 37.339 0.245 RESID 181 (N): H 8.698 8.698 8.619 0.079 RESID 182 (S): N 112.170 112.170 114.017 -1.847 RESID 182 (S): HA 4.150 4.150 4.176 -0.026 RESID 182 (S): CA 59.491 59.491 60.349 -0.858 RESID 182 (S): CB 63.872 63.872 63.448 0.424 RESID 182 (S): H 7.754 7.754 7.808 -0.054 RESID 183 (C): N 124.382 124.382 121.134 3.248 RESID 183 (C): HA 5.252 5.252 5.009 0.243 RESID 183 (C): CA 59.217 59.217 60.010 -0.793 RESID 183 (C): CB 28.548 28.548 30.013 -1.465 RESID 183 (C): H 8.115 8.115 7.646 0.469 RESID 184 (D): N 130.284 130.284 124.615 5.669 RESID 184 (D): HA 4.894 4.894 4.814 0.080 RESID 184 (D): CA 52.371 52.371 53.517 -1.146 RESID 184 (D): CB 40.322 40.322 40.939 -0.617 RESID 184 (D): H 8.748 8.748 8.761 -0.013 RESID 185 (G): N 113.783 113.783 108.667 5.116 RESID 185 (G): CA 45.799 45.799 45.819 -0.020 RESID 185 (G): H 8.727 8.727 8.004 0.723 RESID 186 (E): N 120.957 120.957 118.507 2.450 RESID 186 (E): HA 4.417 4.417 4.470 -0.053 RESID 186 (E): CA 58.122 58.122 57.048 1.074 RESID 186 (E): CB 31.834 31.834 31.504 0.330 RESID 186 (E): H 8.075 8.075 8.240 -0.165 RESID 187 (T): N 111.439 111.439 109.759 1.680 RESID 187 (T): HA 5.408 5.408 5.122 0.286 RESID 187 (T): CA 59.765 59.765 59.877 -0.112 RESID 187 (T): CB 74.004 74.004 72.088 1.916 RESID 187 (T): H 8.859 8.859 7.582 1.277 RESID 188 (D): N 117.200 117.200 122.166 -4.966 RESID 188 (D): HA 4.929 4.929 5.174 -0.245 RESID 188 (D): CA 53.740 53.740 53.957 -0.217 RESID 188 (D): CB 47.442 47.442 44.989 2.453 RESID 188 (D): H 8.265 8.265 8.971 -0.706 RESID 189 (Q): N 114.492 114.492 118.342 -3.850 RESID 189 (Q): HA 5.647 5.647 5.514 0.133 RESID 189 (Q): CA 54.288 54.288 54.657 -0.369 RESID 189 (Q): CB 32.381 32.381 32.773 -0.392 RESID 189 (Q): H 8.130 8.130 8.439 -0.309 RESID 190 (F): N 118.210 118.210 121.973 -3.763 RESID 190 (F): HA 5.087 5.087 5.512 -0.425 RESID 190 (F): CA 55.931 55.931 55.857 0.074 RESID 190 (F): CB 44.156 44.156 43.631 0.525 RESID 190 (F): H 9.135 9.135 9.607 -0.472 RESID 191 (S): N 117.213 117.213 114.695 2.518 RESID 191 (S): HA 5.711 5.711 5.958 -0.247 RESID 191 (S): CA 56.205 56.205 56.537 -0.332 RESID 191 (S): CB 67.158 67.158 66.672 0.486 RESID 191 (S): H 10.154 10.154 9.324 0.830 RESID 192 (F): N 116.627 116.627 117.720 -1.093 RESID 192 (F): HA 5.079 5.079 5.061 0.018 RESID 192 (F): CA 56.205 56.205 55.989 0.217 RESID 192 (F): CB 41.418 41.418 41.803 -0.385 RESID 192 (F): H 8.370 8.370 8.584 -0.214 RESID 193 (K): N 120.052 120.052 120.193 -0.141 RESID 193 (K): HA 4.993 4.993 4.996 -0.003 RESID 193 (K): CA 54.836 54.836 54.896 -0.060 RESID 193 (K): CB 36.215 36.215 35.040 1.175 RESID 193 (K): H 8.258 8.258 8.073 0.185 RESID 194 (I): N 122.112 122.112 119.418 2.694 RESID 194 (I): HA 4.297 4.297 4.638 -0.341 RESID 194 (I): CA 60.312 60.312 58.638 1.674 RESID 194 (I): CB 42.787 42.787 41.555 1.232 RESID 194 (I): H 8.506 8.506 7.990 0.516 RESID 195 (S): N 120.869 120.869 116.739 4.130 RESID 195 (S): HA 5.037 5.037 4.443 0.594 RESID 195 (S): CA 57.026 57.026 58.518 -1.492 RESID 195 (S): CB 65.241 65.241 63.584 1.657 RESID 195 (S): H 8.476 8.476 8.355 0.121 RESID 196 (L): N 124.651 124.651 117.639 7.012 RESID 196 (L): HA 4.727 4.727 4.252 0.475 RESID 196 (L): CA 54.014 54.014 55.951 -1.937 RESID 196 (L): CB 43.608 43.608 42.065 1.543 RESID 196 (L): H 8.235 8.235 8.170 0.065 RESID 197 (V): N 118.330 118.330 112.226 6.104 RESID 197 (V): HA 4.678 4.678 4.642 0.036 RESID 197 (V): CA 58.396 58.396 58.197 0.199 RESID 197 (V): CB 32.107 32.107 32.097 0.009 RESID 197 (V): H 8.085 8.085 8.090 -0.005 RESID 198 (P): HA 4.574 4.574 4.410 0.164 RESID 198 (P): CA 62.503 62.503 65.957 -3.454 RESID 198 (P): CB 32.381 32.381 29.842 2.539 RESID 199 (P): HA 4.463 4.463 4.201 0.262 RESID 199 (P): CA 63.872 63.872 64.388 -0.516 RESID 199 (P): CB 33.203 33.203 31.145 2.058 RESID 200 (Y): N 123.827 123.827 116.215 7.612 RESID 200 (Y): HA 4.307 4.307 4.747 -0.440 RESID 200 (Y): CA 58.669 58.669 58.710 -0.041 RESID 200 (Y): CB 38.406 38.406 40.070 -1.664 RESID 200 (Y): H 8.639 8.639 8.013 0.626 RESID 201 (Q): N 119.372 119.372 118.886 0.486 RESID 201 (Q): HA 3.944 3.944 4.589 -0.645 RESID 201 (Q): CA 54.836 54.836 55.690 -0.854 RESID 201 (Q): CB 28.000 28.000 31.799 -3.799 RESID 201 (Q): H 7.122 7.122 8.026 -0.904 RESID 202 (K): N 123.738 123.738 127.492 -3.754 RESID 202 (K): HA 4.135 4.135 4.565 -0.430 RESID 202 (K): CA 55.110 55.110 55.776 -0.666 RESID 202 (K): CB 34.298 34.298 32.411 1.887 RESID 202 (K): H 7.218 7.218 8.692 -1.474 RESID 203 (D): N 122.644 122.644 122.938 -0.294 RESID 203 (D): HA 4.422 4.422 4.731 -0.309 RESID 203 (D): CA 56.205 56.205 53.554 2.651 RESID 203 (D): CB 41.692 41.692 42.626 -0.934 RESID 203 (D): H 8.812 8.812 8.408 0.404 RESID 204 (G): N 114.956 114.956 106.735 8.221 RESID 204 (G): CA 45.525 45.525 44.810 0.715 RESID 204 (G): H 9.092 9.092 7.642 1.450 RESID 205 (S): N 117.200 117.200 116.097 1.103 RESID 205 (S): HA 4.463 4.463 4.519 -0.056 RESID 205 (S): CA 59.765 59.765 58.014 1.751 RESID 205 (S): CB 64.146 64.146 64.468 -0.322 RESID 205 (S): H 7.865 7.865 8.686 -0.821 RESID 206 (K): N 122.239 122.239 118.403 3.836 RESID 206 (K): HA 5.315 5.315 4.073 1.242 RESID 206 (K): CA 55.110 55.110 56.725 -1.615 RESID 206 (K): CB 35.393 35.393 29.518 5.875 RESID 206 (K): H 8.603 8.603 7.970 0.633 RESID 207 (V): N 121.460 121.460 119.450 2.010 RESID 207 (V): HA 4.541 4.541 3.894 0.647 RESID 207 (V): CA 60.586 60.586 61.851 -1.265 RESID 207 (V): CB 35.120 35.120 33.834 1.286 RESID 207 (V): H 8.955 8.955 7.966 0.989 RESID 208 (E): N 124.434 124.434 126.139 -1.705 RESID 208 (E): HA 5.900 5.900 5.016 0.884 RESID 208 (E): CA 54.288 54.288 54.397 -0.109 RESID 208 (E): CB 35.120 35.120 31.417 3.703 RESID 208 (E): H 8.220 8.220 8.460 -0.240 RESID 209 (F): N 115.263 115.263 121.938 -6.675 RESID 209 (F): HA 6.474 6.474 5.986 0.488 RESID 209 (F): CA 56.205 56.205 55.704 0.501 RESID 209 (F): CB 42.513 42.513 42.081 0.432 RESID 209 (F): H 9.581 9.581 7.781 1.800 RESID 210 (C): N 115.055 115.055 118.713 -3.658 RESID 210 (C): HA 5.133 5.133 5.149 -0.016 RESID 210 (C): CA 55.931 55.931 57.090 -1.159 RESID 210 (C): CB 30.738 30.738 32.423 -1.685 RESID 210 (C): H 9.632 9.632 9.570 0.062 RESID 211 (I): N 120.292 120.292 122.491 -2.199 RESID 211 (I): HA 4.826 4.826 4.889 -0.063 RESID 211 (I): CA 60.860 60.860 60.274 0.586 RESID 211 (I): CB 41.418 41.418 39.944 1.474 RESID 211 (I): H 9.042 9.042 8.954 0.088 RESID 212 (R): N 128.279 128.279 128.085 0.194 RESID 212 (R): HA 4.210 4.210 3.554 0.655 RESID 212 (R): CA 54.562 54.562 54.354 0.208 RESID 212 (R): CB 32.929 32.929 30.501 2.428 RESID 212 (R): H 9.115 9.115 8.928 0.187 RESID 213 (Y): N 129.561 129.561 130.606 -1.045 RESID 213 (Y): HA 5.469 5.469 5.245 0.224 RESID 213 (Y): CA 52.645 52.645 54.416 -1.771 RESID 213 (Y): CB 39.501 39.501 38.890 0.611 RESID 213 (Y): H 9.255 9.255 8.986 0.269 RESID 214 (E): N 127.490 127.490 129.386 -1.896 RESID 214 (E): HA 4.528 4.528 4.387 0.141 RESID 214 (E): CA 55.931 55.931 55.877 0.054 RESID 214 (E): CB 30.738 30.738 31.143 -0.405 RESID 214 (E): H 9.442 9.442 8.687 0.755 RESID 215 (T): N 112.986 112.986 116.138 -3.152 RESID 215 (T): HA 5.064 5.064 4.942 0.122 RESID 215 (T): CA 59.765 59.765 59.057 0.708 RESID 215 (T): CB 73.183 73.183 71.592 1.591 RESID 215 (T): H 7.566 7.566 8.672 -1.106 RESID 216 (S): N 113.374 113.374 115.989 -2.615 RESID 216 (S): HA 4.360 4.360 4.455 -0.095 RESID 216 (S): CA 60.039 60.039 61.291 -1.252 RESID 216 (S): CB 62.777 62.777 63.041 -0.264 RESID 216 (S): H 8.069 8.069 8.818 -0.749 RESID 217 (V): N 112.866 112.866 114.314 -1.448 RESID 217 (V): HA 4.534 4.534 4.569 -0.035 RESID 217 (V): CA 60.586 60.586 61.071 -0.485 RESID 217 (V): CB 31.286 31.286 31.418 -0.132 RESID 217 (V): H 7.965 7.965 7.225 0.740 RESID 218 (G): N 109.366 109.366 109.408 -0.042 RESID 218 (G): CA 44.430 44.430 44.251 0.179 RESID 218 (G): H 6.900 6.900 7.499 -0.599 RESID 219 (T): N 119.025 119.025 117.894 1.131 RESID 219 (T): HA 4.779 4.779 4.956 -0.177 RESID 219 (T): CA 61.682 61.682 61.881 -0.199 RESID 219 (T): CB 69.897 69.897 69.584 0.313 RESID 219 (T): H 8.128 8.128 8.048 0.080 RESID 220 (F): N 127.441 127.441 128.100 -0.659 RESID 220 (F): HA 4.859 4.859 4.769 0.090 RESID 220 (F): CA 56.753 56.753 56.874 -0.121 RESID 220 (F): CB 41.418 41.418 40.291 1.127 RESID 220 (F): H 9.157 9.157 9.364 -0.207 RESID 221 (W): N 123.708 123.708 126.016 -2.308 RESID 221 (W): HA 5.606 5.606 5.533 0.073 RESID 221 (W): CA 55.931 55.931 56.465 -0.534 RESID 221 (W): CB 31.012 31.012 31.105 -0.093 RESID 221 (W): H 9.078 9.078 8.732 0.346 RESID 222 (S): N 118.923 118.923 119.309 -0.386 RESID 222 (S): HA 5.132 5.132 4.693 0.439 RESID 222 (S): CA 57.026 57.026 57.954 -0.928 RESID 222 (S): CB 64.968 64.968 63.077 1.891 RESID 222 (S): H 9.642 9.642 8.668 0.974 RESID 223 (N): N 124.936 124.936 124.809 0.127 RESID 223 (N): HA 4.670 4.670 4.869 -0.199 RESID 223 (N): CA 51.550 51.550 52.864 -1.314 RESID 223 (N): CB 37.858 37.858 42.276 -4.418 RESID 223 (N): H 9.004 9.004 8.407 0.597 RESID 224 (N): HA 4.190 4.190 4.799 -0.609 RESID 224 (N): CA 52.371 52.371 52.434 -0.063 RESID 224 (N): CB 35.667 35.667 39.626 -3.959 RESID 225 (N): N 115.920 115.920 117.550 -1.630 RESID 225 (N): HA 4.327 4.327 4.746 -0.419 RESID 225 (N): CA 54.288 54.288 52.650 1.638 RESID 225 (N): CB 37.310 37.310 37.642 -0.332 RESID 225 (N): H 8.768 8.768 8.494 0.274 RESID 226 (G): N 104.550 104.550 110.382 -5.832 RESID 226 (G): CA 45.251 45.251 45.008 0.243 RESID 226 (G): H 7.444 7.444 8.429 -0.985 RESID 227 (T): N 111.964 111.964 113.858 -1.894 RESID 227 (T): HA 4.298 4.298 4.881 -0.583 RESID 227 (T): CA 61.682 61.682 60.648 1.034 RESID 227 (T): CB 70.444 70.444 69.963 0.481 RESID 227 (T): H 7.176 7.176 7.515 -0.339 RESID 228 (N): HA 4.015 4.015 4.820 -0.805 RESID 228 (N): CA 55.110 55.110 53.936 1.174 RESID 228 (N): CB 38.406 38.406 41.837 -3.431 RESID 229 (Y): N 119.605 119.605 117.182 2.423 RESID 229 (Y): HA 3.896 3.896 4.045 -0.149 RESID 229 (Y): CA 58.669 58.669 56.445 2.224 RESID 229 (Y): CB 37.036 37.036 38.328 -1.292 RESID 229 (Y): H 8.355 8.355 8.427 -0.072 RESID 230 (T): N 118.972 118.972 120.219 -1.247 RESID 230 (T): HA 5.558 5.558 5.487 0.071 RESID 230 (T): CA 62.503 62.503 61.627 0.876 RESID 230 (T): CB 70.444 70.444 70.055 0.389 RESID 230 (T): H 8.069 8.069 8.100 -0.031 RESID 231 (L): N 125.108 125.108 122.930 2.178 RESID 231 (L): HA 5.262 5.262 5.197 0.065 RESID 231 (L): CA 53.193 53.193 53.344 -0.151 RESID 231 (L): CB 46.347 46.347 45.349 0.998 RESID 231 (L): H 9.366 9.366 8.237 1.129 RESID 232 (V): N 118.868 118.868 115.604 3.264 RESID 232 (V): HA 4.981 4.981 4.576 0.405 RESID 232 (V): CA 59.491 59.491 60.155 -0.664 RESID 232 (V): CB 35.120 35.120 31.693 3.427 RESID 232 (V): H 9.057 9.057 8.404 0.653 RESID 233 (C): N 127.646 127.646 126.850 0.796 RESID 233 (C): HA 5.037 5.037 4.379 0.658 RESID 233 (C): CA 58.122 58.122 60.837 -2.715 RESID 233 (C): CB 27.452 27.452 25.409 2.043 RESID 233 (C): H 8.975 8.975 8.954 0.021 RESID 234 (Q): N 127.581 127.581 123.431 4.150 RESID 234 (Q): HA 5.188 5.188 4.734 0.454 RESID 234 (Q): CA 54.014 54.014 53.845 0.169 RESID 234 (Q): CB 32.655 32.655 32.013 0.642 RESID 234 (Q): H 9.224 9.224 8.187 1.037 RESID 235 (K): N 124.479 124.479 122.131 2.348 RESID 235 (K): HA 4.030 4.030 4.640 -0.610 RESID 235 (K): CA 56.753 56.753 55.357 1.396 RESID 235 (K): CB 33.203 33.203 34.058 -0.855 RESID 235 (K): H 8.909 8.909 8.374 0.535 RESID 236 (K): N 127.561 127.561 119.958 7.603 RESID 236 (K): HA 4.066 4.066 4.111 -0.045 RESID 236 (K): CA 56.752 56.752 58.100 -1.348 RESID 236 (K): CB 33.395 33.395 32.282 1.113 RESID 236 (K): H 8.419 8.419 8.507 -0.088 N HA C CA CB H RESID 102 (Q): 0.837 0.069 ----- -0.076 1.093 0.383 RESID 103 (T): -2.696 -0.228 ----- 0.100 -0.538 0.475 RESID 104 (E): -0.332 -0.115 ----- 0.718 0.769 -0.186 RESID 105 (E): 2.286 0.198 ----- 1.489 1.011 1.012 RESID 106 (Y): 2.082 0.977 ----- -1.562 5.220 0.318 RESID 107 (V): 1.243 0.175 ----- 0.651 0.063 1.676 RESID 108 (L): 0.455 -0.240 ----- -0.348 -1.479 -0.407 RESID 109 (S): -1.790 -0.113 ----- -1.001 1.268 0.250 RESID 110 (P): ----- 0.080 ----- -5.811 -1.269 ----- RESID 111 (L): 3.081 0.035 ----- -1.332 0.117 0.292 RESID 112 (F): -2.370 0.143 ----- -0.599 0.343 -0.023 RESID 113 (D): 0.296 0.224 ----- -1.689 1.417 0.269 RESID 114 (L): 0.836 0.012 ----- 1.345 -4.625 0.393 RESID 115 (P): ----- -0.028 ----- 0.316 0.042 ----- RESID 116 (A): -1.784 0.063 ----- 0.520 0.213 0.756 RESID 117 (S): -1.068 0.138 ----- -1.104 1.776 0.080 RESID 118 (K): 2.312 -0.062 ----- 0.068 -0.262 0.239 RESID 119 (E): -1.346 -0.154 ----- 0.648 -0.620 0.186 RESID 120 (D): 0.010 0.086 ----- -0.690 0.760 -0.540 RESID 121 (L): -1.127 -0.199 ----- 1.115 -0.685 -0.284 RESID 122 (M): -0.782 0.255 ----- -0.813 -1.398 0.392 RESID 123 (Q): 2.617 0.051 ----- 0.521 -0.094 -0.444 RESID 124 (Q): 0.467 -0.086 ----- 1.282 0.334 0.163 RESID 125 (L): 1.180 -0.537 ----- 1.359 0.912 0.743 RESID 126 (Q): -1.851 -0.418 ----- 1.619 -0.712 -0.394 RESID 127 (V): -2.049 -0.288 ----- 0.834 -0.076 -0.811 RESID 128 (Q): -1.613 -0.320 ----- 3.533 4.180 0.154 RESID 129 (K): -6.652 -0.337 ----- 1.733 -1.359 1.051 RESID 130 (A): 0.015 -0.017 ----- 0.617 2.429 0.368 RESID 131 (M): -3.220 -0.887 ----- 1.059 0.574 -0.355 RESID 132 (L): 1.009 -0.180 ----- -0.132 0.166 -2.012 RESID 133 (E): 2.492 -0.212 ----- 0.114 -0.085 0.313 RESID 134 (S): -3.855 -0.153 ----- -0.505 -1.816 -0.014 RESID 135 (T): -4.950 -0.036 ----- -1.400 1.879 -0.253 RESID 136 (E): -2.872 -0.424 ----- 0.373 0.242 -0.536 RESID 137 (Y): 4.961 0.222 ----- 0.306 -1.078 0.393 RESID 138 (V): 3.845 -0.276 ----- 1.615 0.075 -0.456 RESID 139 (P): ----- 0.047 ----- 0.414 1.156 ----- RESID 140 (G): -3.746 ----- ----- 0.933 ----- -0.097 RESID 141 (S): -4.630 0.192 ----- 0.052 1.083 0.110 RESID 142 (T): -3.628 0.716 ----- -1.649 -0.815 0.311 RESID 143 (S): -1.890 0.491 ----- -0.601 0.032 -0.287 RESID 144 (M): 2.018 0.271 ----- -1.029 1.479 0.855 RESID 145 (K): 2.281 -0.440 ----- 0.296 -1.833 -0.202 RESID 146 (G): -0.652 ----- ----- 0.467 ----- -0.165 RESID 147 (I): -3.211 -0.218 ----- -0.853 -1.225 -0.961 RESID 148 (I): 0.079 -0.145 ----- -1.038 1.581 0.445 RESID 149 (R): 1.154 -0.112 ----- -1.017 -2.241 -0.339 RESID 150 (V): -0.573 -0.094 ----- -1.182 -1.509 -0.272 RESID 151 (L): -2.689 -0.233 ----- 1.116 1.327 0.409 RESID 152 (N): 2.188 -0.110 ----- 0.088 -2.507 0.321 RESID 153 (I): 0.334 -0.258 ----- 0.854 0.738 0.074 RESID 154 (S): -2.839 -0.111 ----- -0.886 0.285 -0.340 RESID 155 (F): -1.375 0.034 ----- 0.363 -1.169 0.091 RESID 156 (E): -0.330 -0.008 ----- 0.590 2.044 -0.363 RESID 157 (K): 1.814 -0.383 ----- 1.515 1.391 0.138 RESID 158 (L): 1.502 -0.240 ----- 0.573 -0.658 -0.028 RESID 159 (V): -0.685 -0.116 ----- -0.377 0.842 0.346 RESID 160 (Y): -4.843 0.263 ----- -1.602 0.341 -0.019 RESID 161 (V): -2.719 -0.415 ----- 0.050 -0.019 -0.059 RESID 162 (R): 2.441 0.244 ----- -0.155 -2.399 -0.368 RESID 163 (M): 3.401 0.415 ----- -0.261 2.021 0.923 RESID 164 (S): -2.126 -0.202 ----- -0.327 -1.828 0.187 RESID 165 (L): 4.147 0.382 ----- -0.539 0.793 0.483 RESID 166 (D): 3.560 0.084 ----- -0.573 -3.378 1.156 RESID 167 (D): -1.166 -0.503 ----- 0.853 -2.099 0.228 RESID 168 (W): -7.660 -0.584 ----- 0.767 -2.351 0.489 RESID 169 (Q): 5.991 -0.422 ----- 2.649 -1.322 -1.288 RESID 170 (T): -3.668 0.020 ----- -0.454 3.437 2.298 RESID 171 (H): -12.078 -0.105 ----- 2.085 1.869 -0.242 RESID 172 (Y): -4.192 0.314 ----- 0.505 3.765 0.843 RESID 173 (D): 4.562 0.929 ----- -2.454 2.382 -0.128 RESID 174 (I): 4.307 0.100 ----- 0.136 1.547 0.631 RESID 175 (L): -0.309 0.465 ----- 1.216 0.136 0.268 RESID 176 (A): 1.788 0.337 ----- -0.023 -0.434 0.398 RESID 177 (E): -1.142 0.147 ----- -0.387 1.619 0.295 RESID 178 (Y): 1.473 -0.340 ----- 1.058 -0.552 0.381 RESID 179 (V): 2.915 -0.065 ----- -0.056 -1.037 -0.487 RESID 180 (P): ----- -0.144 ----- -0.272 0.628 ----- RESID 181 (N): -3.238 0.013 ----- 0.261 0.245 0.079 RESID 182 (S): -1.847 -0.026 ----- -0.858 0.424 -0.054 RESID 183 (C): 3.248 0.243 ----- -0.793 -1.465 0.469 RESID 184 (D): 5.669 0.080 ----- -1.146 -0.617 -0.013 RESID 185 (G): 5.116 ----- ----- -0.020 ----- 0.723 RESID 186 (E): 2.450 -0.053 ----- 1.074 0.330 -0.165 RESID 187 (T): 1.680 0.286 ----- -0.112 1.916 1.277 RESID 188 (D): -4.966 -0.245 ----- -0.217 2.453 -0.706 RESID 189 (Q): -3.850 0.133 ----- -0.369 -0.392 -0.309 RESID 190 (F): -3.763 -0.425 ----- 0.074 0.525 -0.472 RESID 191 (S): 2.518 -0.247 ----- -0.332 0.486 0.830 RESID 192 (F): -1.093 0.018 ----- 0.217 -0.385 -0.214 RESID 193 (K): -0.141 -0.003 ----- -0.060 1.175 0.185 RESID 194 (I): 2.694 -0.341 ----- 1.674 1.232 0.516 RESID 195 (S): 4.130 0.594 ----- -1.492 1.657 0.121 RESID 196 (L): 7.012 0.475 ----- -1.937 1.543 0.065 RESID 197 (V): 6.104 0.036 ----- 0.199 0.009 -0.005 RESID 198 (P): ----- 0.164 ----- -3.454 2.539 ----- RESID 199 (P): ----- 0.262 ----- -0.516 2.058 ----- RESID 200 (Y): 7.612 -0.440 ----- -0.041 -1.664 0.626 RESID 201 (Q): 0.486 -0.645 ----- -0.854 -3.799 -0.904 RESID 202 (K): -3.754 -0.430 ----- -0.666 1.887 -1.474 RESID 203 (D): -0.294 -0.309 ----- 2.651 -0.934 0.404 RESID 204 (G): 8.221 ----- ----- 0.715 ----- 1.450 RESID 205 (S): 1.103 -0.056 ----- 1.751 -0.322 -0.821 RESID 206 (K): 3.836 1.242 ----- -1.615 5.875 0.633 RESID 207 (V): 2.010 0.647 ----- -1.265 1.286 0.989 RESID 208 (E): -1.705 0.884 ----- -0.109 3.703 -0.240 RESID 209 (F): -6.675 0.488 ----- 0.501 0.432 1.800 RESID 210 (C): -3.658 -0.016 ----- -1.159 -1.685 0.062 RESID 211 (I): -2.199 -0.063 ----- 0.586 1.474 0.088 RESID 212 (R): 0.194 0.655 ----- 0.208 2.428 0.187 RESID 213 (Y): -1.045 0.224 ----- -1.771 0.611 0.269 RESID 214 (E): -1.896 0.141 ----- 0.054 -0.405 0.755 RESID 215 (T): -3.152 0.122 ----- 0.708 1.591 -1.106 RESID 216 (S): -2.615 -0.095 ----- -1.252 -0.264 -0.749 RESID 217 (V): -1.448 -0.035 ----- -0.485 -0.132 0.740 RESID 218 (G): -0.042 ----- ----- 0.179 ----- -0.599 RESID 219 (T): 1.131 -0.177 ----- -0.199 0.313 0.080 RESID 220 (F): -0.659 0.090 ----- -0.121 1.127 -0.207 RESID 221 (W): -2.308 0.073 ----- -0.534 -0.093 0.346 RESID 222 (S): -0.386 0.439 ----- -0.928 1.891 0.974 RESID 223 (N): 0.127 -0.199 ----- -1.314 -4.418 0.597 RESID 224 (N): ----- -0.609 ----- -0.063 -3.959 ----- RESID 225 (N): -1.630 -0.419 ----- 1.638 -0.332 0.274 RESID 226 (G): -5.832 ----- ----- 0.243 ----- -0.985 RESID 227 (T): -1.894 -0.583 ----- 1.034 0.481 -0.339 RESID 228 (N): ----- -0.805 ----- 1.174 -3.431 ----- RESID 229 (Y): 2.423 -0.149 ----- 2.224 -1.292 -0.072 RESID 230 (T): -1.247 0.071 ----- 0.876 0.389 -0.031 RESID 231 (L): 2.178 0.065 ----- -0.151 0.998 1.129 RESID 232 (V): 3.264 0.405 ----- -0.664 3.427 0.653 RESID 233 (C): 0.796 0.658 ----- -2.715 2.043 0.021 RESID 234 (Q): 4.150 0.454 ----- 0.169 0.642 1.037 RESID 235 (K): 2.348 -0.610 ----- 1.396 -0.855 0.535 RESID 236 (K): 7.603 -0.045 ----- -1.348 1.113 -0.088 DATA CS_STAT_INFO N RMS: 3.315 ppm Count: 127 Average Difference: 0.030 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 130 Average Difference: 0.006 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 136 Average Difference: 0.027 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.783 ppm Count: 130 Average Difference: -0.243 +/- 1.773 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 127 Average Difference: -0.138 +/- 0.633 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.653 -0.248 RESID 101 (M): CA 55.657 55.657 54.203 1.454 RESID 101 (M): CB 32.655 32.655 35.024 -2.369 RESID 102 (Q): N 122.307 122.307 123.092 -0.785 RESID 102 (Q): HA 4.371 4.371 4.289 0.082 RESID 102 (Q): CA 55.931 55.931 56.407 -0.476 RESID 102 (Q): CB 29.369 29.369 28.900 0.469 RESID 102 (Q): H 8.489 8.489 8.651 -0.162 RESID 103 (T): N 116.150 116.150 121.398 -5.248 RESID 103 (T): HA 4.296 4.296 4.450 -0.154 RESID 103 (T): CA 61.955 61.955 61.565 0.390 RESID 103 (T): CB 69.897 69.897 70.961 -1.064 RESID 103 (T): H 8.182 8.182 8.238 -0.056 RESID 104 (E): N 123.445 123.445 122.837 0.608 RESID 104 (E): HA 4.281 4.281 4.287 -0.006 RESID 104 (E): CA 56.205 56.205 56.536 -0.331 RESID 104 (E): CB 30.464 30.464 29.252 1.212 RESID 104 (E): H 8.423 8.423 8.635 -0.212 RESID 105 (E): N 122.562 122.562 122.984 -0.422 RESID 105 (E): HA 4.351 4.351 3.862 0.489 RESID 105 (E): CA 55.931 55.931 56.798 -0.867 RESID 105 (E): CB 32.107 32.107 29.974 2.133 RESID 105 (E): H 8.340 8.340 8.113 0.227 RESID 106 (Y): N 120.557 120.557 120.731 -0.174 RESID 106 (Y): HA 5.020 5.020 4.566 0.454 RESID 106 (Y): CA 57.300 57.300 54.674 2.626 RESID 106 (Y): CB 41.692 41.692 36.542 5.149 RESID 106 (Y): H 8.287 8.287 7.760 0.527 RESID 107 (V): N 117.827 117.827 116.809 1.018 RESID 107 (V): HA 4.613 4.613 4.370 0.243 RESID 107 (V): CA 59.491 59.491 58.475 1.016 RESID 107 (V): CB 35.393 35.393 34.978 0.415 RESID 107 (V): H 9.187 9.187 7.421 1.766 RESID 108 (L): N 122.337 122.337 124.913 -2.576 RESID 108 (L): HA 5.007 5.007 4.996 0.011 RESID 108 (L): CA 53.193 53.193 53.550 -0.357 RESID 108 (L): CB 43.882 43.882 45.230 -1.348 RESID 108 (L): H 8.287 8.287 8.452 -0.165 RESID 109 (S): N 118.013 118.013 119.928 -1.915 RESID 109 (S): HA 4.851 4.851 4.830 0.021 RESID 109 (S): CA 54.562 54.562 55.832 -1.270 RESID 109 (S): CB 64.420 64.420 63.846 0.574 RESID 109 (S): H 8.974 8.974 8.852 0.122 RESID 110 (P): HA 4.643 4.643 5.367 -0.724 RESID 110 (P): CA 55.902 55.902 61.687 -5.785 RESID 110 (P): CB 30.672 30.672 33.589 -2.917 RESID 111 (L): N 122.242 122.242 117.012 5.230 RESID 111 (L): HA 4.664 4.664 4.683 -0.019 RESID 111 (L): CA 53.193 53.193 54.627 -1.434 RESID 111 (L): CB 40.870 40.870 42.541 -1.671 RESID 111 (L): H 8.460 8.460 8.557 -0.097 RESID 112 (F): N 114.591 114.591 116.286 -1.695 RESID 112 (F): HA 4.976 4.976 4.843 0.133 RESID 112 (F): CA 54.288 54.288 54.861 -0.573 RESID 112 (F): CB 40.596 40.596 40.191 0.405 RESID 112 (F): H 6.530 6.530 7.049 -0.519 RESID 113 (D): N 120.637 120.637 121.458 -0.821 RESID 113 (D): HA 4.982 4.982 4.787 0.195 RESID 113 (D): CA 52.919 52.919 54.337 -1.418 RESID 113 (D): CB 43.335 43.335 41.998 1.337 RESID 113 (D): H 8.851 8.851 8.619 0.232 RESID 114 (L): N 122.704 122.704 123.512 -0.808 RESID 114 (L): HA 4.831 4.831 4.803 0.028 RESID 114 (L): CA 52.919 52.919 51.390 1.529 RESID 114 (L): CB 41.144 41.144 44.690 -3.546 RESID 114 (L): H 8.588 8.588 8.207 0.381 RESID 115 (P): HA 4.447 4.447 4.411 0.036 RESID 115 (P): CA 63.598 63.598 63.380 0.218 RESID 115 (P): CB 31.560 31.560 31.998 -0.438 RESID 116 (A): N 126.266 126.266 128.802 -2.536 RESID 116 (A): HA 4.224 4.224 4.264 -0.040 RESID 116 (A): CA 53.740 53.740 52.705 1.036 RESID 116 (A): CB 19.511 19.511 19.617 -0.107 RESID 116 (A): H 9.280 9.280 9.081 0.199 RESID 117 (S): N 108.944 108.944 110.138 -1.194 RESID 117 (S): HA 4.727 4.727 4.518 0.209 RESID 117 (S): CA 56.205 56.205 56.824 -0.619 RESID 117 (S): CB 66.611 66.611 63.760 2.851 RESID 117 (S): H 7.564 7.564 7.317 0.247 RESID 118 (K): N 123.715 123.715 123.981 -0.266 RESID 118 (K): HA 4.020 4.020 4.135 -0.115 RESID 118 (K): CA 59.217 59.217 59.101 0.116 RESID 118 (K): CB 31.560 31.560 32.140 -0.580 RESID 118 (K): H 9.075 9.075 8.815 0.260 RESID 119 (E): N 119.273 119.273 121.147 -1.874 RESID 119 (E): HA 3.936 3.936 3.968 -0.032 RESID 119 (E): CA 60.586 60.586 59.962 0.625 RESID 119 (E): CB 28.821 28.821 29.381 -0.560 RESID 119 (E): H 8.670 8.670 7.804 0.866 RESID 120 (D): N 120.773 120.773 118.986 1.787 RESID 120 (D): HA 4.418 4.418 4.512 -0.094 RESID 120 (D): CA 57.300 57.300 57.023 0.277 RESID 120 (D): CB 41.418 41.418 40.400 1.018 RESID 120 (D): H 7.834 7.834 8.435 -0.601 RESID 121 (L): N 120.542 120.542 121.425 -0.883 RESID 121 (L): HA 3.853 3.853 4.011 -0.158 RESID 121 (L): CA 58.943 58.943 57.802 1.141 RESID 121 (L): CB 41.418 41.418 41.942 -0.524 RESID 121 (L): H 7.891 7.891 8.208 -0.317 RESID 122 (M): N 115.657 115.657 115.545 0.112 RESID 122 (M): HA 4.259 4.259 4.020 0.239 RESID 122 (M): CA 56.753 56.753 57.579 -0.826 RESID 122 (M): CB 29.917 29.917 31.509 -1.593 RESID 122 (M): H 8.551 8.551 8.178 0.373 RESID 123 (Q): N 119.199 119.199 116.282 2.917 RESID 123 (Q): HA 4.080 4.080 4.109 -0.029 RESID 123 (Q): CA 59.217 59.217 58.442 0.775 RESID 123 (Q): CB 28.274 28.274 28.935 -0.661 RESID 123 (Q): H 7.942 7.942 8.175 -0.233 RESID 124 (Q): N 118.714 118.714 119.177 -0.463 RESID 124 (Q): HA 4.203 4.203 4.227 -0.024 RESID 124 (Q): CA 58.943 58.943 57.869 1.074 RESID 124 (Q): CB 29.095 29.095 28.776 0.320 RESID 124 (Q): H 7.905 7.905 8.001 -0.096 RESID 125 (L): N 122.726 122.726 121.069 1.657 RESID 125 (L): HA 3.659 3.659 4.184 -0.525 RESID 125 (L): CA 57.574 57.574 55.881 1.693 RESID 125 (L): CB 42.513 42.513 41.662 0.851 RESID 125 (L): H 9.034 9.034 8.360 0.674 RESID 126 (Q): N 114.405 114.405 116.964 -2.559 RESID 126 (Q): HA 3.841 3.841 4.244 -0.403 RESID 126 (Q): CA 58.396 58.396 56.825 1.571 RESID 126 (Q): CB 28.000 28.000 28.679 -0.679 RESID 126 (Q): H 7.437 7.437 7.604 -0.167 RESID 127 (V): N 115.174 115.174 117.020 -1.846 RESID 127 (V): HA 3.960 3.960 4.227 -0.267 RESID 127 (V): CA 64.146 64.146 63.410 0.736 RESID 127 (V): CB 33.203 33.203 33.344 -0.141 RESID 127 (V): H 7.056 7.056 7.876 -0.820 RESID 128 (Q): N 116.167 116.167 117.389 -1.222 RESID 128 (Q): HA 4.355 4.355 4.641 -0.286 RESID 128 (Q): CA 57.574 57.574 54.192 3.382 RESID 128 (Q): CB 30.738 30.738 27.204 3.534 RESID 128 (Q): H 8.323 8.323 7.891 0.432 RESID 129 (K): N 113.827 113.827 118.480 -4.653 RESID 129 (K): HA 3.646 3.646 4.010 -0.364 RESID 129 (K): CA 60.586 60.586 58.696 1.890 RESID 129 (K): CB 30.191 30.191 31.756 -1.565 RESID 129 (K): H 8.621 8.621 7.454 1.167 RESID 130 (A): N 120.394 120.394 119.965 0.429 RESID 130 (A): HA 4.976 4.976 4.825 0.151 RESID 130 (A): CA 51.002 51.002 50.582 0.420 RESID 130 (A): CB 22.249 22.249 19.176 3.073 RESID 130 (A): H 7.891 7.891 7.556 0.335 RESID 131 (M): N 117.794 117.794 120.312 -2.518 RESID 131 (M): HA 4.578 4.578 5.534 -0.956 RESID 131 (M): CA 54.836 54.836 53.630 1.206 RESID 131 (M): CB 38.132 38.132 37.230 0.902 RESID 131 (M): H 8.715 8.715 8.660 0.055 RESID 132 (L): N 123.183 123.183 121.669 1.514 RESID 132 (L): HA 4.171 4.171 4.719 -0.548 RESID 132 (L): CA 55.931 55.931 55.673 0.258 RESID 132 (L): CB 43.335 43.335 44.325 -0.990 RESID 132 (L): H 6.916 6.916 8.812 -1.896 RESID 133 (E): N 128.994 128.994 125.742 3.252 RESID 133 (E): HA 4.395 4.395 4.574 -0.179 RESID 133 (E): CA 57.026 57.026 56.900 0.126 RESID 133 (E): CB 32.381 32.381 32.120 0.261 RESID 133 (E): H 9.586 9.586 9.353 0.233 RESID 134 (S): N 110.557 110.557 111.338 -0.781 RESID 134 (S): HA 4.768 4.768 4.814 -0.046 RESID 134 (S): CA 57.300 57.300 58.114 -0.814 RESID 134 (S): CB 65.241 65.241 64.442 0.798 RESID 134 (S): H 7.782 7.782 7.718 0.064 RESID 135 (T): N 110.147 110.147 112.786 -2.639 RESID 135 (T): HA 5.054 5.054 4.920 0.134 RESID 135 (T): CA 59.217 59.217 61.139 -1.922 RESID 135 (T): CB 72.909 72.909 71.417 1.492 RESID 135 (T): H 8.304 8.304 8.275 0.029 RESID 136 (E): N 120.953 120.953 121.283 -0.330 RESID 136 (E): HA 4.524 4.524 4.915 -0.391 RESID 136 (E): CA 55.110 55.110 54.667 0.443 RESID 136 (E): CB 33.203 33.203 32.828 0.375 RESID 136 (E): H 8.648 8.648 8.244 0.404 RESID 137 (Y): N 126.389 126.389 120.775 5.614 RESID 137 (Y): HA 4.706 4.706 4.572 0.134 RESID 137 (Y): CA 57.848 57.848 55.807 2.041 RESID 137 (Y): CB 38.406 38.406 39.511 -1.105 RESID 137 (Y): H 8.889 8.889 8.327 0.562 RESID 138 (V): N 127.128 127.128 122.397 4.731 RESID 138 (V): HA 4.273 4.273 4.569 -0.296 RESID 138 (V): CA 60.586 60.586 58.922 1.664 RESID 138 (V): CB 32.655 32.655 32.547 0.108 RESID 138 (V): H 7.828 7.828 8.682 -0.854 RESID 139 (P): HA 4.410 4.410 4.303 0.107 RESID 139 (P): CA 63.872 63.872 63.499 0.373 RESID 139 (P): CB 32.107 32.107 30.931 1.176 RESID 140 (G): N 111.669 111.669 115.263 -3.594 RESID 140 (G): CA 46.073 46.073 44.839 1.234 RESID 140 (G): H 8.869 8.869 8.609 0.260 RESID 141 (S): N 113.461 113.461 117.495 -4.034 RESID 141 (S): HA 4.854 4.854 4.582 0.272 RESID 141 (S): CA 57.300 57.300 57.232 0.068 RESID 141 (S): CB 65.789 65.789 64.920 0.869 RESID 141 (S): H 7.852 7.852 7.656 0.196 RESID 142 (T): N 117.213 117.213 119.038 -1.825 RESID 142 (T): HA 4.424 4.424 3.691 0.733 RESID 142 (T): CA 60.586 60.586 61.934 -1.348 RESID 142 (T): CB 66.884 66.884 67.532 -0.648 RESID 142 (T): H 8.722 8.722 8.401 0.321 RESID 143 (S): N 114.963 114.963 117.301 -2.338 RESID 143 (S): HA 5.512 5.512 5.074 0.438 RESID 143 (S): CA 56.753 56.753 57.129 -0.376 RESID 143 (S): CB 66.337 66.337 65.042 1.295 RESID 143 (S): H 7.856 7.856 8.023 -0.167 RESID 144 (M): N 123.663 123.663 120.207 3.456 RESID 144 (M): HA 4.811 4.811 4.965 -0.154 RESID 144 (M): CA 54.014 54.014 53.864 0.150 RESID 144 (M): CB 37.036 37.036 36.809 0.227 RESID 144 (M): H 9.000 9.000 8.615 0.385 RESID 145 (K): N 125.649 125.649 127.216 -1.567 RESID 145 (K): HA 4.735 4.735 5.103 -0.368 RESID 145 (K): CA 54.288 54.288 53.889 0.398 RESID 145 (K): CB 34.846 34.846 33.965 0.881 RESID 145 (K): H 8.782 8.782 9.115 -0.333 RESID 146 (G): N 111.190 111.190 113.363 -2.173 RESID 146 (G): CA 43.882 43.882 43.612 0.270 RESID 146 (G): H 7.960 7.960 8.061 -0.101 RESID 147 (I): N 119.909 119.909 124.171 -4.262 RESID 147 (I): HA 4.841 4.841 5.057 -0.216 RESID 147 (I): CA 58.396 58.396 59.482 -1.086 RESID 147 (I): CB 38.132 38.132 39.127 -0.994 RESID 147 (I): H 8.070 8.070 8.020 0.050 RESID 148 (I): N 129.024 129.024 129.027 -0.003 RESID 148 (I): HA 4.521 4.521 4.714 -0.193 RESID 148 (I): CA 59.217 59.217 60.232 -1.015 RESID 148 (I): CB 41.965 41.965 40.356 1.609 RESID 148 (I): H 9.848 9.848 9.444 0.404 RESID 149 (R): N 128.476 128.476 128.641 -0.165 RESID 149 (R): HA 5.242 5.242 5.071 0.171 RESID 149 (R): CA 53.193 53.193 54.259 -1.066 RESID 149 (R): CB 31.286 31.286 31.253 0.032 RESID 149 (R): H 8.847 8.847 9.318 -0.471 RESID 150 (V): N 117.388 117.388 121.411 -4.023 RESID 150 (V): HA 5.157 5.157 5.192 -0.035 RESID 150 (V): CA 57.574 57.574 58.463 -0.889 RESID 150 (V): CB 34.024 34.024 34.884 -0.860 RESID 150 (V): H 8.866 8.866 9.124 -0.258 RESID 151 (L): N 121.468 121.468 124.552 -3.084 RESID 151 (L): HA 4.420 4.420 4.458 -0.038 RESID 151 (L): CA 54.288 54.288 53.301 0.987 RESID 151 (L): CB 44.430 44.430 42.193 2.237 RESID 151 (L): H 8.405 8.405 8.017 0.388 RESID 152 (N): N 127.400 127.400 123.859 3.541 RESID 152 (N): HA 4.682 4.682 4.708 -0.026 RESID 152 (N): CA 53.467 53.467 53.397 0.070 RESID 152 (N): CB 35.941 35.941 38.116 -2.175 RESID 152 (N): H 9.019 9.019 8.663 0.356 RESID 153 (I): N 119.199 119.199 118.490 0.709 RESID 153 (I): HA 4.302 4.302 4.565 -0.263 RESID 153 (I): CA 61.408 61.408 60.601 0.807 RESID 153 (I): CB 39.227 39.227 38.779 0.448 RESID 153 (I): H 7.922 7.922 7.831 0.091 RESID 154 (S): N 112.583 112.583 115.258 -2.675 RESID 154 (S): HA 4.535 4.535 4.766 -0.231 RESID 154 (S): CA 57.026 57.026 57.577 -0.551 RESID 154 (S): CB 65.515 65.515 65.777 -0.262 RESID 154 (S): H 7.393 7.393 7.679 -0.286 RESID 155 (F): N 123.790 123.790 124.909 -1.119 RESID 155 (F): HA 4.422 4.422 4.493 -0.071 RESID 155 (F): CA 60.312 60.312 59.842 0.470 RESID 155 (F): CB 38.953 38.953 39.995 -1.042 RESID 155 (F): H 8.744 8.744 8.738 0.006 RESID 156 (E): N 119.425 119.425 119.185 0.240 RESID 156 (E): HA 4.279 4.279 4.263 0.016 RESID 156 (E): CA 56.479 56.479 55.365 1.114 RESID 156 (E): CB 29.917 29.917 28.423 1.494 RESID 156 (E): H 8.365 8.365 8.700 -0.335 RESID 157 (K): N 122.539 122.539 123.108 -0.569 RESID 157 (K): HA 4.912 4.912 4.732 0.180 RESID 157 (K): CA 55.657 55.657 54.279 1.378 RESID 157 (K): CB 37.036 37.036 35.050 1.986 RESID 157 (K): H 8.172 8.172 7.935 0.237 RESID 158 (L): N 122.891 122.891 125.599 -2.708 RESID 158 (L): HA 4.380 4.380 4.643 -0.263 RESID 158 (L): CA 54.836 54.836 53.178 1.659 RESID 158 (L): CB 46.347 46.347 41.952 4.395 RESID 158 (L): H 8.542 8.542 8.914 -0.372 RESID 159 (V): N 123.985 123.985 126.643 -2.658 RESID 159 (V): HA 4.426 4.426 4.127 0.299 RESID 159 (V): CA 61.134 61.134 62.085 -0.951 RESID 159 (V): CB 33.477 33.477 30.686 2.791 RESID 159 (V): H 8.722 8.722 8.508 0.214 RESID 160 (Y): N 123.086 123.086 128.853 -5.767 RESID 160 (Y): HA 5.334 5.334 5.323 0.011 RESID 160 (Y): CA 55.383 55.383 56.299 -0.916 RESID 160 (Y): CB 42.239 42.239 42.295 -0.056 RESID 160 (Y): H 9.036 9.036 8.566 0.470 RESID 161 (V): N 121.753 121.753 123.830 -2.077 RESID 161 (V): HA 4.394 4.394 5.036 -0.642 RESID 161 (V): CA 61.408 61.408 60.667 0.741 RESID 161 (V): CB 32.929 32.929 34.625 -1.696 RESID 161 (V): H 9.291 9.291 9.092 0.199 RESID 162 (R): N 129.832 129.832 125.047 4.785 RESID 162 (R): HA 5.475 5.475 5.429 0.046 RESID 162 (R): CA 55.110 55.110 54.571 0.539 RESID 162 (R): CB 31.286 31.286 34.716 -3.430 RESID 162 (R): H 8.857 8.857 9.098 -0.241 RESID 163 (M): N 125.116 125.116 120.159 4.957 RESID 163 (M): HA 5.978 5.978 5.496 0.482 RESID 163 (M): CA 53.193 53.193 53.857 -0.664 RESID 163 (M): CB 38.406 38.406 37.021 1.385 RESID 163 (M): H 9.483 9.483 8.333 1.150 RESID 164 (S): N 112.107 112.107 115.337 -3.230 RESID 164 (S): HA 4.554 4.554 4.571 -0.017 RESID 164 (S): CA 57.026 57.026 57.185 -0.159 RESID 164 (S): CB 64.146 64.146 65.668 -1.522 RESID 164 (S): H 8.636 8.636 8.598 0.038 RESID 165 (L): N 128.731 128.731 123.159 5.572 RESID 165 (L): HA 4.874 4.874 4.654 0.220 RESID 165 (L): CA 54.288 54.288 55.224 -0.936 RESID 165 (L): CB 42.513 42.513 42.330 0.183 RESID 165 (L): H 9.082 9.082 8.438 0.644 RESID 166 (D): N 121.872 121.872 119.807 2.065 RESID 166 (D): HA 4.750 4.750 4.557 0.193 RESID 166 (D): CA 52.097 52.097 53.231 -1.134 RESID 166 (D): CB 40.049 40.049 42.741 -2.692 RESID 166 (D): H 8.276 8.276 7.359 0.917 RESID 167 (D): N 118.123 118.123 118.865 -0.742 RESID 167 (D): HA 4.136 4.136 4.642 -0.506 RESID 167 (D): CA 56.205 56.205 55.069 1.136 RESID 167 (D): CB 38.679 38.679 40.931 -2.252 RESID 167 (D): H 8.908 8.908 8.661 0.247 RESID 168 (W): N 108.312 108.312 114.953 -6.641 RESID 168 (W): HA 3.802 3.802 4.402 -0.600 RESID 168 (W): CA 58.669 58.669 57.722 0.947 RESID 168 (W): CB 24.166 24.166 26.336 -2.170 RESID 168 (W): H 8.260 8.260 8.028 0.232 RESID 169 (Q): N 123.579 123.579 116.653 6.926 RESID 169 (Q): HA 4.101 4.101 4.548 -0.447 RESID 169 (Q): CA 59.491 59.491 56.801 2.690 RESID 169 (Q): CB 28.548 28.548 30.060 -1.512 RESID 169 (Q): H 7.656 7.656 9.382 -1.726 RESID 170 (T): N 113.203 113.203 115.345 -2.142 RESID 170 (T): HA 4.487 4.487 4.645 -0.158 RESID 170 (T): CA 60.860 60.860 61.071 -0.211 RESID 170 (T): CB 72.909 72.909 70.342 2.567 RESID 170 (T): H 9.892 9.892 7.798 2.094 RESID 171 (H): N 113.176 113.176 122.579 -9.403 RESID 171 (H): HA 5.393 5.393 5.601 -0.208 RESID 171 (H): CA 55.383 55.383 54.655 0.728 RESID 171 (H): CB 33.203 33.203 31.887 1.316 RESID 171 (H): H 7.870 7.870 8.165 -0.295 RESID 172 (Y): N 118.397 118.397 121.030 -2.633 RESID 172 (Y): HA 4.750 4.750 4.814 -0.064 RESID 172 (Y): CA 57.300 57.300 55.180 2.120 RESID 172 (Y): CB 41.692 41.692 38.936 2.756 RESID 172 (Y): H 9.040 9.040 8.042 0.998 RESID 173 (D): N 124.367 124.367 117.937 6.430 RESID 173 (D): HA 5.653 5.653 5.441 0.212 RESID 173 (D): CA 53.467 53.467 53.233 0.234 RESID 173 (D): CB 41.965 41.965 43.368 -1.403 RESID 173 (D): H 8.454 8.454 8.390 0.064 RESID 174 (I): N 125.740 125.740 123.417 2.323 RESID 174 (I): HA 4.227 4.227 4.130 0.097 RESID 174 (I): CA 60.586 60.586 59.643 0.943 RESID 174 (I): CB 41.144 41.144 41.905 -0.761 RESID 174 (I): H 9.567 9.567 8.771 0.796 RESID 175 (L): N 129.668 129.668 129.405 0.263 RESID 175 (L): HA 4.195 4.195 4.530 -0.335 RESID 175 (L): CA 55.110 55.110 54.115 0.995 RESID 175 (L): CB 42.239 42.239 42.988 -0.749 RESID 175 (L): H 8.662 8.662 8.398 0.264 RESID 176 (A): N 132.270 132.270 130.635 1.635 RESID 176 (A): HA 4.711 4.711 4.402 0.309 RESID 176 (A): CA 51.550 51.550 51.859 -0.309 RESID 176 (A): CB 19.785 19.785 20.255 -0.469 RESID 176 (A): H 8.921 8.921 8.950 -0.029 RESID 177 (E): N 120.299 120.299 121.276 -0.977 RESID 177 (E): HA 4.754 4.754 4.650 0.104 RESID 177 (E): CA 54.836 54.836 54.810 0.026 RESID 177 (E): CB 32.655 32.655 31.557 1.098 RESID 177 (E): H 9.131 9.131 9.060 0.071 RESID 178 (Y): N 127.129 127.129 127.267 -0.138 RESID 178 (Y): HA 3.272 3.272 3.177 0.095 RESID 178 (Y): CA 58.396 58.396 58.788 -0.392 RESID 178 (Y): CB 38.132 38.132 38.464 -0.332 RESID 178 (Y): H 9.078 9.078 8.630 0.448 RESID 179 (V): N 132.469 132.469 128.768 3.701 RESID 179 (V): HA 3.935 3.935 4.017 -0.082 RESID 179 (V): CA 59.765 59.765 59.236 0.529 RESID 179 (V): CB 31.012 31.012 30.911 0.101 RESID 179 (V): H 7.741 7.741 8.034 -0.293 RESID 180 (P): HA 3.996 3.996 4.106 -0.110 RESID 180 (P): CA 63.598 63.598 64.026 -0.428 RESID 180 (P): CB 32.107 32.107 31.280 0.827 RESID 181 (N): N 115.296 115.296 119.190 -3.894 RESID 181 (N): HA 4.488 4.488 4.446 0.042 RESID 181 (N): CA 54.562 54.562 54.833 -0.271 RESID 181 (N): CB 37.584 37.584 36.479 1.105 RESID 181 (N): H 8.698 8.698 8.847 -0.149 RESID 182 (S): N 112.170 112.170 113.443 -1.273 RESID 182 (S): HA 4.150 4.150 4.516 -0.366 RESID 182 (S): CA 59.491 59.491 58.722 0.769 RESID 182 (S): CB 63.872 63.872 63.449 0.423 RESID 182 (S): H 7.754 7.754 7.742 0.012 RESID 183 (C): N 124.382 124.382 120.420 3.962 RESID 183 (C): HA 5.252 5.252 4.892 0.360 RESID 183 (C): CA 59.217 59.217 58.419 0.798 RESID 183 (C): CB 28.548 28.548 29.727 -1.179 RESID 183 (C): H 8.115 8.115 7.400 0.715 RESID 184 (D): N 130.284 130.284 125.581 4.703 RESID 184 (D): HA 4.894 4.894 4.819 0.075 RESID 184 (D): CA 52.371 52.371 53.820 -1.449 RESID 184 (D): CB 40.322 40.322 41.484 -1.162 RESID 184 (D): H 8.748 8.748 8.666 0.082 RESID 185 (G): N 113.783 113.783 111.969 1.814 RESID 185 (G): CA 45.799 45.799 46.605 -0.806 RESID 185 (G): H 8.727 8.727 8.735 -0.008 RESID 186 (E): N 120.957 120.957 121.192 -0.235 RESID 186 (E): HA 4.417 4.417 4.382 0.035 RESID 186 (E): CA 58.122 58.122 57.891 0.231 RESID 186 (E): CB 31.834 31.834 31.240 0.594 RESID 186 (E): H 8.075 8.075 8.412 -0.337 RESID 187 (T): N 111.439 111.439 109.299 2.140 RESID 187 (T): HA 5.408 5.408 5.051 0.357 RESID 187 (T): CA 59.765 59.765 60.208 -0.443 RESID 187 (T): CB 74.004 74.004 72.456 1.548 RESID 187 (T): H 8.859 8.859 7.413 1.446 RESID 188 (D): N 117.200 117.200 121.034 -3.834 RESID 188 (D): HA 4.929 4.929 5.190 -0.261 RESID 188 (D): CA 53.740 53.740 54.183 -0.443 RESID 188 (D): CB 47.442 47.442 45.171 2.271 RESID 188 (D): H 8.265 8.265 9.008 -0.743 RESID 189 (Q): N 114.492 114.492 119.057 -4.565 RESID 189 (Q): HA 5.647 5.647 5.439 0.208 RESID 189 (Q): CA 54.288 54.288 54.860 -0.572 RESID 189 (Q): CB 32.381 32.381 31.913 0.469 RESID 189 (Q): H 8.130 8.130 8.841 -0.711 RESID 190 (F): N 118.210 118.210 123.780 -5.570 RESID 190 (F): HA 5.087 5.087 5.265 -0.178 RESID 190 (F): CA 55.931 55.931 55.663 0.269 RESID 190 (F): CB 44.156 44.156 43.346 0.810 RESID 190 (F): H 9.135 9.135 9.645 -0.510 RESID 191 (S): N 117.213 117.213 115.336 1.877 RESID 191 (S): HA 5.711 5.711 5.996 -0.285 RESID 191 (S): CA 56.205 56.205 56.669 -0.464 RESID 191 (S): CB 67.158 67.158 66.340 0.818 RESID 191 (S): H 10.154 10.154 9.332 0.822 RESID 192 (F): N 116.627 116.627 120.082 -3.455 RESID 192 (F): HA 5.079 5.079 5.091 -0.012 RESID 192 (F): CA 56.205 56.205 55.486 0.720 RESID 192 (F): CB 41.418 41.418 41.839 -0.421 RESID 192 (F): H 8.370 8.370 9.170 -0.800 RESID 193 (K): N 120.052 120.052 118.883 1.169 RESID 193 (K): HA 4.993 4.993 5.030 -0.037 RESID 193 (K): CA 54.836 54.836 54.443 0.393 RESID 193 (K): CB 36.215 36.215 35.205 1.010 RESID 193 (K): H 8.258 8.258 8.087 0.171 RESID 194 (I): N 122.112 122.112 117.916 4.196 RESID 194 (I): HA 4.297 4.297 4.437 -0.140 RESID 194 (I): CA 60.312 60.312 58.828 1.484 RESID 194 (I): CB 42.787 42.787 41.734 1.052 RESID 194 (I): H 8.506 8.506 8.403 0.103 RESID 195 (S): N 120.869 120.869 115.997 4.872 RESID 195 (S): HA 5.037 5.037 4.537 0.500 RESID 195 (S): CA 57.026 57.026 58.121 -1.095 RESID 195 (S): CB 65.241 65.241 64.109 1.133 RESID 195 (S): H 8.476 8.476 8.503 -0.027 RESID 196 (L): N 124.651 124.651 121.212 3.439 RESID 196 (L): HA 4.727 4.727 4.300 0.427 RESID 196 (L): CA 54.014 54.014 55.639 -1.625 RESID 196 (L): CB 43.608 43.608 41.941 1.667 RESID 196 (L): H 8.235 8.235 8.305 -0.070 RESID 197 (V): N 118.330 118.330 115.038 3.292 RESID 197 (V): HA 4.678 4.678 4.600 0.078 RESID 197 (V): CA 58.396 58.396 57.817 0.579 RESID 197 (V): CB 32.107 32.107 32.866 -0.759 RESID 197 (V): H 8.085 8.085 7.883 0.202 RESID 198 (P): HA 4.574 4.574 4.460 0.114 RESID 198 (P): CA 62.503 62.503 65.729 -3.226 RESID 198 (P): CB 32.381 32.381 29.535 2.846 RESID 199 (P): HA 4.463 4.463 4.245 0.218 RESID 199 (P): CA 63.872 63.872 64.517 -0.645 RESID 199 (P): CB 33.203 33.203 31.249 1.954 RESID 200 (Y): N 123.827 123.827 115.370 8.457 RESID 200 (Y): HA 4.307 4.307 4.760 -0.453 RESID 200 (Y): CA 58.669 58.669 58.501 0.168 RESID 200 (Y): CB 38.406 38.406 39.721 -1.315 RESID 200 (Y): H 8.639 8.639 7.663 0.976 RESID 201 (Q): N 119.372 119.372 119.035 0.337 RESID 201 (Q): HA 3.944 3.944 4.585 -0.641 RESID 201 (Q): CA 54.836 54.836 55.131 -0.295 RESID 201 (Q): CB 28.000 28.000 30.465 -2.466 RESID 201 (Q): H 7.122 7.122 7.881 -0.759 RESID 202 (K): N 123.738 123.738 125.790 -2.052 RESID 202 (K): HA 4.135 4.135 4.533 -0.398 RESID 202 (K): CA 55.110 55.110 56.233 -1.123 RESID 202 (K): CB 34.298 34.298 32.665 1.633 RESID 202 (K): H 7.218 7.218 8.630 -1.412 RESID 203 (D): N 122.644 122.644 120.473 2.171 RESID 203 (D): HA 4.422 4.422 4.531 -0.109 RESID 203 (D): CA 56.205 56.205 56.235 -0.030 RESID 203 (D): CB 41.692 41.692 41.018 0.674 RESID 203 (D): H 8.812 8.812 8.196 0.616 RESID 204 (G): N 114.956 114.956 106.473 8.483 RESID 204 (G): CA 45.525 45.525 44.916 0.609 RESID 204 (G): H 9.092 9.092 8.074 1.018 RESID 205 (S): N 117.200 117.200 120.231 -3.031 RESID 205 (S): HA 4.463 4.463 4.551 -0.088 RESID 205 (S): CA 59.765 59.765 58.316 1.448 RESID 205 (S): CB 64.146 64.146 64.221 -0.074 RESID 205 (S): H 7.865 7.865 8.216 -0.351 RESID 206 (K): N 122.239 122.239 119.847 2.392 RESID 206 (K): HA 5.315 5.315 4.143 1.172 RESID 206 (K): CA 55.110 55.110 56.349 -1.239 RESID 206 (K): CB 35.393 35.393 29.735 5.658 RESID 206 (K): H 8.603 8.603 8.018 0.585 RESID 207 (V): N 121.460 121.460 120.318 1.142 RESID 207 (V): HA 4.541 4.541 3.958 0.583 RESID 207 (V): CA 60.586 60.586 62.149 -1.563 RESID 207 (V): CB 35.120 35.120 33.340 1.780 RESID 207 (V): H 8.955 8.955 7.856 1.099 RESID 208 (E): N 124.434 124.434 130.149 -5.715 RESID 208 (E): HA 5.900 5.900 4.924 0.976 RESID 208 (E): CA 54.288 54.288 54.612 -0.324 RESID 208 (E): CB 35.120 35.120 30.571 4.549 RESID 208 (E): H 8.220 8.220 8.598 -0.378 RESID 209 (F): N 115.263 115.263 122.257 -6.994 RESID 209 (F): HA 6.474 6.474 5.827 0.647 RESID 209 (F): CA 56.205 56.205 55.511 0.694 RESID 209 (F): CB 42.513 42.513 41.876 0.637 RESID 209 (F): H 9.581 9.581 7.730 1.851 RESID 210 (C): N 115.055 115.055 117.626 -2.571 RESID 210 (C): HA 5.133 5.133 4.857 0.276 RESID 210 (C): CA 55.931 55.931 57.337 -1.407 RESID 210 (C): CB 30.738 30.738 32.859 -2.121 RESID 210 (C): H 9.632 9.632 9.204 0.428 RESID 211 (I): N 120.292 120.292 122.948 -2.656 RESID 211 (I): HA 4.826 4.826 4.709 0.117 RESID 211 (I): CA 60.860 60.860 60.213 0.647 RESID 211 (I): CB 41.418 41.418 38.979 2.439 RESID 211 (I): H 9.042 9.042 8.731 0.311 RESID 212 (R): N 128.279 128.279 128.676 -0.397 RESID 212 (R): HA 4.210 4.210 3.738 0.472 RESID 212 (R): CA 54.562 54.562 54.621 -0.059 RESID 212 (R): CB 32.929 32.929 29.896 3.033 RESID 212 (R): H 9.115 9.115 8.824 0.291 RESID 213 (Y): N 129.561 129.561 130.513 -0.952 RESID 213 (Y): HA 5.469 5.469 5.212 0.257 RESID 213 (Y): CA 52.645 52.645 54.688 -2.042 RESID 213 (Y): CB 39.501 39.501 38.462 1.039 RESID 213 (Y): H 9.255 9.255 8.900 0.355 RESID 214 (E): N 127.490 127.490 128.990 -1.500 RESID 214 (E): HA 4.528 4.528 4.305 0.223 RESID 214 (E): CA 55.931 55.931 55.663 0.268 RESID 214 (E): CB 30.738 30.738 30.351 0.387 RESID 214 (E): H 9.442 9.442 8.622 0.820 RESID 215 (T): N 112.986 112.986 116.817 -3.831 RESID 215 (T): HA 5.064 5.064 4.736 0.328 RESID 215 (T): CA 59.765 59.765 59.056 0.709 RESID 215 (T): CB 73.183 73.183 71.354 1.829 RESID 215 (T): H 7.566 7.566 8.531 -0.965 RESID 216 (S): N 113.374 113.374 115.641 -2.267 RESID 216 (S): HA 4.360 4.360 4.457 -0.097 RESID 216 (S): CA 60.039 60.039 60.236 -0.197 RESID 216 (S): CB 62.777 62.777 63.004 -0.227 RESID 216 (S): H 8.069 8.069 8.665 -0.596 RESID 217 (V): N 112.866 112.866 115.845 -2.979 RESID 217 (V): HA 4.534 4.534 4.550 -0.016 RESID 217 (V): CA 60.586 60.586 60.759 -0.173 RESID 217 (V): CB 31.286 31.286 31.369 -0.083 RESID 217 (V): H 7.965 7.965 7.221 0.744 RESID 218 (G): N 109.366 109.366 108.326 1.040 RESID 218 (G): CA 44.430 44.430 44.125 0.305 RESID 218 (G): H 6.900 6.900 7.322 -0.422 RESID 219 (T): N 119.025 119.025 117.922 1.103 RESID 219 (T): HA 4.779 4.779 4.935 -0.156 RESID 219 (T): CA 61.682 61.682 62.549 -0.867 RESID 219 (T): CB 69.897 69.897 69.211 0.686 RESID 219 (T): H 8.128 8.128 7.971 0.157 RESID 220 (F): N 127.441 127.441 128.279 -0.838 RESID 220 (F): HA 4.859 4.859 4.804 0.055 RESID 220 (F): CA 56.753 56.753 57.104 -0.351 RESID 220 (F): CB 41.418 41.418 39.789 1.629 RESID 220 (F): H 9.157 9.157 9.310 -0.153 RESID 221 (W): N 123.708 123.708 127.355 -3.647 RESID 221 (W): HA 5.606 5.606 5.233 0.373 RESID 221 (W): CA 55.931 55.931 56.829 -0.898 RESID 221 (W): CB 31.012 31.012 29.951 1.060 RESID 221 (W): H 9.078 9.078 8.793 0.285 RESID 222 (S): N 118.923 118.923 120.874 -1.951 RESID 222 (S): HA 5.132 5.132 4.670 0.462 RESID 222 (S): CA 57.026 57.026 58.658 -1.632 RESID 222 (S): CB 64.968 64.968 63.306 1.662 RESID 222 (S): H 9.642 9.642 8.709 0.933 RESID 223 (N): N 124.936 124.936 123.222 1.714 RESID 223 (N): HA 4.670 4.670 4.953 -0.283 RESID 223 (N): CA 51.550 51.550 52.525 -0.975 RESID 223 (N): CB 37.858 37.858 40.604 -2.746 RESID 223 (N): H 9.004 9.004 8.536 0.468 RESID 224 (N): HA 4.190 4.190 4.874 -0.684 RESID 224 (N): CA 52.371 52.371 52.205 0.166 RESID 224 (N): CB 35.667 35.667 40.950 -5.282 RESID 225 (N): N 115.920 115.920 118.908 -2.988 RESID 225 (N): HA 4.327 4.327 4.812 -0.485 RESID 225 (N): CA 54.288 54.288 52.847 1.441 RESID 225 (N): CB 37.310 37.310 38.704 -1.394 RESID 225 (N): H 8.768 8.768 8.590 0.178 RESID 226 (G): N 104.550 104.550 111.321 -6.771 RESID 226 (G): CA 45.251 45.251 44.984 0.267 RESID 226 (G): H 7.444 7.444 8.468 -1.024 RESID 227 (T): N 111.964 111.964 111.943 0.021 RESID 227 (T): HA 4.298 4.298 4.566 -0.268 RESID 227 (T): CA 61.682 61.682 61.689 -0.007 RESID 227 (T): CB 70.444 70.444 69.586 0.858 RESID 227 (T): H 7.176 7.176 7.492 -0.316 RESID 228 (N): HA 4.015 4.015 5.053 -1.038 RESID 228 (N): CA 55.110 55.110 54.098 1.012 RESID 228 (N): CB 38.406 38.406 42.128 -3.722 RESID 229 (Y): N 119.605 119.605 117.219 2.386 RESID 229 (Y): HA 3.896 3.896 3.645 0.251 RESID 229 (Y): CA 58.669 58.669 56.602 2.067 RESID 229 (Y): CB 37.036 37.036 38.501 -1.465 RESID 229 (Y): H 8.355 8.355 8.645 -0.290 RESID 230 (T): N 118.972 118.972 120.029 -1.057 RESID 230 (T): HA 5.558 5.558 5.281 0.277 RESID 230 (T): CA 62.503 62.503 62.911 -0.408 RESID 230 (T): CB 70.444 70.444 69.554 0.890 RESID 230 (T): H 8.069 8.069 8.040 0.029 RESID 231 (L): N 125.108 125.108 127.478 -2.370 RESID 231 (L): HA 5.262 5.262 5.381 -0.119 RESID 231 (L): CA 53.193 53.193 54.157 -0.964 RESID 231 (L): CB 46.347 46.347 46.200 0.147 RESID 231 (L): H 9.366 9.366 8.460 0.906 RESID 232 (V): N 118.868 118.868 117.270 1.598 RESID 232 (V): HA 4.981 4.981 4.724 0.257 RESID 232 (V): CA 59.491 59.491 60.125 -0.634 RESID 232 (V): CB 35.120 35.120 32.373 2.747 RESID 232 (V): H 9.057 9.057 8.658 0.399 RESID 233 (C): N 127.646 127.646 128.417 -0.771 RESID 233 (C): HA 5.037 5.037 4.283 0.754 RESID 233 (C): CA 58.122 58.122 61.228 -3.107 RESID 233 (C): CB 27.452 27.452 25.300 2.152 RESID 233 (C): H 8.975 8.975 8.536 0.439 RESID 234 (Q): N 127.581 127.581 121.080 6.501 RESID 234 (Q): HA 5.188 5.188 4.573 0.615 RESID 234 (Q): CA 54.014 54.014 53.806 0.208 RESID 234 (Q): CB 32.655 32.655 31.776 0.879 RESID 234 (Q): H 9.224 9.224 7.998 1.226 RESID 235 (K): N 124.479 124.479 123.382 1.097 RESID 235 (K): HA 4.030 4.030 4.468 -0.438 RESID 235 (K): CA 56.753 56.753 55.972 0.781 RESID 235 (K): CB 33.203 33.203 33.507 -0.304 RESID 235 (K): H 8.909 8.909 8.472 0.437 RESID 236 (K): N 127.561 127.561 121.479 6.082 RESID 236 (K): HA 4.066 4.066 4.154 -0.088 RESID 236 (K): CA 56.752 56.752 58.292 -1.540 RESID 236 (K): CB 33.395 33.395 32.718 0.677 RESID 236 (K): H 8.419 8.419 8.362 0.057 N HA C CA CB H RESID 102 (Q): -0.785 0.082 ----- -0.476 0.469 -0.162 RESID 103 (T): -5.248 -0.154 ----- 0.390 -1.064 -0.056 RESID 104 (E): 0.608 -0.006 ----- -0.331 1.212 -0.212 RESID 105 (E): -0.422 0.489 ----- -0.867 2.133 0.227 RESID 106 (Y): -0.174 0.454 ----- 2.626 5.149 0.527 RESID 107 (V): 1.018 0.243 ----- 1.016 0.415 1.766 RESID 108 (L): -2.576 0.011 ----- -0.357 -1.348 -0.165 RESID 109 (S): -1.915 0.021 ----- -1.270 0.574 0.122 RESID 110 (P): ----- -0.724 ----- -5.785 -2.917 ----- RESID 111 (L): 5.230 -0.019 ----- -1.434 -1.671 -0.097 RESID 112 (F): -1.695 0.133 ----- -0.573 0.405 -0.519 RESID 113 (D): -0.821 0.195 ----- -1.418 1.337 0.232 RESID 114 (L): -0.808 0.028 ----- 1.529 -3.546 0.381 RESID 115 (P): ----- 0.036 ----- 0.218 -0.438 ----- RESID 116 (A): -2.536 -0.040 ----- 1.036 -0.107 0.199 RESID 117 (S): -1.194 0.209 ----- -0.619 2.851 0.247 RESID 118 (K): -0.266 -0.115 ----- 0.116 -0.580 0.260 RESID 119 (E): -1.874 -0.032 ----- 0.625 -0.560 0.866 RESID 120 (D): 1.787 -0.094 ----- 0.277 1.018 -0.601 RESID 121 (L): -0.883 -0.158 ----- 1.141 -0.524 -0.317 RESID 122 (M): 0.112 0.239 ----- -0.826 -1.593 0.373 RESID 123 (Q): 2.917 -0.029 ----- 0.775 -0.661 -0.233 RESID 124 (Q): -0.463 -0.024 ----- 1.074 0.320 -0.096 RESID 125 (L): 1.657 -0.525 ----- 1.693 0.851 0.674 RESID 126 (Q): -2.559 -0.403 ----- 1.571 -0.679 -0.167 RESID 127 (V): -1.846 -0.267 ----- 0.736 -0.141 -0.820 RESID 128 (Q): -1.222 -0.286 ----- 3.382 3.534 0.432 RESID 129 (K): -4.653 -0.364 ----- 1.890 -1.565 1.167 RESID 130 (A): 0.429 0.151 ----- 0.420 3.073 0.335 RESID 131 (M): -2.518 -0.956 ----- 1.206 0.902 0.055 RESID 132 (L): 1.514 -0.548 ----- 0.258 -0.990 -1.896 RESID 133 (E): 3.252 -0.179 ----- 0.126 0.261 0.233 RESID 134 (S): -0.781 -0.046 ----- -0.814 0.798 0.064 RESID 135 (T): -2.639 0.134 ----- -1.922 1.492 0.029 RESID 136 (E): -0.330 -0.391 ----- 0.443 0.375 0.404 RESID 137 (Y): 5.614 0.134 ----- 2.041 -1.105 0.562 RESID 138 (V): 4.731 -0.296 ----- 1.664 0.108 -0.854 RESID 139 (P): ----- 0.107 ----- 0.373 1.176 ----- RESID 140 (G): -3.594 ----- ----- 1.234 ----- 0.260 RESID 141 (S): -4.034 0.272 ----- 0.068 0.869 0.196 RESID 142 (T): -1.825 0.733 ----- -1.348 -0.648 0.321 RESID 143 (S): -2.338 0.438 ----- -0.376 1.295 -0.167 RESID 144 (M): 3.456 -0.154 ----- 0.150 0.227 0.385 RESID 145 (K): -1.567 -0.368 ----- 0.398 0.881 -0.333 RESID 146 (G): -2.173 ----- ----- 0.270 ----- -0.101 RESID 147 (I): -4.262 -0.216 ----- -1.086 -0.994 0.050 RESID 148 (I): -0.003 -0.193 ----- -1.015 1.609 0.404 RESID 149 (R): -0.165 0.171 ----- -1.066 0.032 -0.471 RESID 150 (V): -4.023 -0.035 ----- -0.889 -0.860 -0.258 RESID 151 (L): -3.084 -0.038 ----- 0.987 2.237 0.388 RESID 152 (N): 3.541 -0.026 ----- 0.070 -2.175 0.356 RESID 153 (I): 0.709 -0.263 ----- 0.807 0.448 0.091 RESID 154 (S): -2.675 -0.231 ----- -0.551 -0.262 -0.286 RESID 155 (F): -1.119 -0.071 ----- 0.470 -1.042 0.006 RESID 156 (E): 0.240 0.016 ----- 1.114 1.494 -0.335 RESID 157 (K): -0.569 0.180 ----- 1.378 1.986 0.237 RESID 158 (L): -2.708 -0.263 ----- 1.659 4.395 -0.372 RESID 159 (V): -2.658 0.299 ----- -0.951 2.791 0.214 RESID 160 (Y): -5.767 0.011 ----- -0.916 -0.056 0.470 RESID 161 (V): -2.077 -0.642 ----- 0.741 -1.696 0.199 RESID 162 (R): 4.785 0.046 ----- 0.539 -3.430 -0.241 RESID 163 (M): 4.957 0.482 ----- -0.664 1.385 1.150 RESID 164 (S): -3.230 -0.017 ----- -0.159 -1.522 0.038 RESID 165 (L): 5.572 0.220 ----- -0.936 0.183 0.644 RESID 166 (D): 2.065 0.193 ----- -1.134 -2.692 0.917 RESID 167 (D): -0.742 -0.506 ----- 1.136 -2.252 0.247 RESID 168 (W): -6.641 -0.600 ----- 0.947 -2.170 0.232 RESID 169 (Q): 6.926 -0.447 ----- 2.690 -1.512 -1.726 RESID 170 (T): -2.142 -0.158 ----- -0.211 2.567 2.094 RESID 171 (H): -9.403 -0.208 ----- 0.728 1.316 -0.295 RESID 172 (Y): -2.633 -0.064 ----- 2.120 2.756 0.998 RESID 173 (D): 6.430 0.212 ----- 0.234 -1.403 0.064 RESID 174 (I): 2.323 0.097 ----- 0.943 -0.761 0.796 RESID 175 (L): 0.263 -0.335 ----- 0.995 -0.749 0.264 RESID 176 (A): 1.635 0.309 ----- -0.309 -0.469 -0.029 RESID 177 (E): -0.977 0.104 ----- 0.026 1.098 0.071 RESID 178 (Y): -0.138 0.095 ----- -0.392 -0.332 0.448 RESID 179 (V): 3.701 -0.082 ----- 0.529 0.101 -0.293 RESID 180 (P): ----- -0.110 ----- -0.428 0.827 ----- RESID 181 (N): -3.894 0.042 ----- -0.271 1.105 -0.149 RESID 182 (S): -1.273 -0.366 ----- 0.769 0.423 0.012 RESID 183 (C): 3.962 0.360 ----- 0.798 -1.179 0.715 RESID 184 (D): 4.703 0.075 ----- -1.449 -1.162 0.082 RESID 185 (G): 1.814 ----- ----- -0.806 ----- -0.008 RESID 186 (E): -0.235 0.035 ----- 0.231 0.594 -0.337 RESID 187 (T): 2.140 0.357 ----- -0.443 1.548 1.446 RESID 188 (D): -3.834 -0.261 ----- -0.443 2.271 -0.743 RESID 189 (Q): -4.565 0.208 ----- -0.572 0.469 -0.711 RESID 190 (F): -5.570 -0.178 ----- 0.269 0.810 -0.510 RESID 191 (S): 1.877 -0.285 ----- -0.464 0.818 0.822 RESID 192 (F): -3.455 -0.012 ----- 0.720 -0.421 -0.800 RESID 193 (K): 1.169 -0.037 ----- 0.393 1.010 0.171 RESID 194 (I): 4.196 -0.140 ----- 1.484 1.052 0.103 RESID 195 (S): 4.872 0.500 ----- -1.095 1.133 -0.027 RESID 196 (L): 3.439 0.427 ----- -1.625 1.667 -0.070 RESID 197 (V): 3.292 0.078 ----- 0.579 -0.759 0.202 RESID 198 (P): ----- 0.114 ----- -3.226 2.846 ----- RESID 199 (P): ----- 0.218 ----- -0.645 1.954 ----- RESID 200 (Y): 8.457 -0.453 ----- 0.168 -1.315 0.976 RESID 201 (Q): 0.337 -0.641 ----- -0.295 -2.466 -0.759 RESID 202 (K): -2.052 -0.398 ----- -1.123 1.633 -1.412 RESID 203 (D): 2.171 -0.109 ----- -0.030 0.674 0.616 RESID 204 (G): 8.483 ----- ----- 0.609 ----- 1.018 RESID 205 (S): -3.031 -0.088 ----- 1.448 -0.074 -0.351 RESID 206 (K): 2.392 1.172 ----- -1.239 5.658 0.585 RESID 207 (V): 1.142 0.583 ----- -1.563 1.780 1.099 RESID 208 (E): -5.715 0.976 ----- -0.324 4.549 -0.378 RESID 209 (F): -6.994 0.647 ----- 0.694 0.637 1.851 RESID 210 (C): -2.571 0.276 ----- -1.407 -2.121 0.428 RESID 211 (I): -2.656 0.117 ----- 0.647 2.439 0.311 RESID 212 (R): -0.397 0.472 ----- -0.059 3.033 0.291 RESID 213 (Y): -0.952 0.257 ----- -2.042 1.039 0.355 RESID 214 (E): -1.500 0.223 ----- 0.268 0.387 0.820 RESID 215 (T): -3.831 0.328 ----- 0.709 1.829 -0.965 RESID 216 (S): -2.267 -0.097 ----- -0.197 -0.227 -0.596 RESID 217 (V): -2.979 -0.016 ----- -0.173 -0.083 0.744 RESID 218 (G): 1.040 ----- ----- 0.305 ----- -0.422 RESID 219 (T): 1.103 -0.156 ----- -0.867 0.686 0.157 RESID 220 (F): -0.838 0.055 ----- -0.351 1.629 -0.153 RESID 221 (W): -3.647 0.373 ----- -0.898 1.060 0.285 RESID 222 (S): -1.951 0.462 ----- -1.632 1.662 0.933 RESID 223 (N): 1.714 -0.283 ----- -0.975 -2.746 0.468 RESID 224 (N): ----- -0.684 ----- 0.166 -5.282 ----- RESID 225 (N): -2.988 -0.485 ----- 1.441 -1.394 0.178 RESID 226 (G): -6.771 ----- ----- 0.267 ----- -1.024 RESID 227 (T): 0.021 -0.268 ----- -0.007 0.858 -0.316 RESID 228 (N): ----- -1.038 ----- 1.012 -3.722 ----- RESID 229 (Y): 2.386 0.251 ----- 2.067 -1.465 -0.290 RESID 230 (T): -1.057 0.277 ----- -0.408 0.890 0.029 RESID 231 (L): -2.370 -0.119 ----- -0.964 0.147 0.906 RESID 232 (V): 1.598 0.257 ----- -0.634 2.747 0.399 RESID 233 (C): -0.771 0.754 ----- -3.107 2.152 0.439 RESID 234 (Q): 6.501 0.615 ----- 0.208 0.879 1.226 RESID 235 (K): 1.097 -0.438 ----- 0.781 -0.304 0.437 RESID 236 (K): 6.082 -0.088 ----- -1.540 0.677 0.057 DATA CS_STAT_INFO N RMS: 3.340 ppm Count: 127 Average Difference: 0.279 +/- 3.342 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 130 Average Difference: 0.004 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 136 Average Difference: -0.032 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.809 ppm Count: 130 Average Difference: -0.308 +/- 1.789 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 127 Average Difference: -0.140 +/- 0.625 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.690 -0.285 RESID 101 (M): CA 55.657 55.657 54.849 0.808 RESID 101 (M): CB 32.655 32.655 32.929 -0.274 RESID 102 (Q): N 122.307 122.307 123.422 -1.115 RESID 102 (Q): HA 4.371 4.371 4.400 -0.029 RESID 102 (Q): CA 55.931 55.931 56.344 -0.413 RESID 102 (Q): CB 29.369 29.369 30.287 -0.918 RESID 102 (Q): H 8.489 8.489 8.774 -0.285 RESID 103 (T): N 116.150 116.150 114.964 1.186 RESID 103 (T): HA 4.296 4.296 4.314 -0.018 RESID 103 (T): CA 61.955 61.955 61.781 0.174 RESID 103 (T): CB 69.897 69.897 67.903 1.994 RESID 103 (T): H 8.182 8.182 8.084 0.098 RESID 104 (E): N 123.445 123.445 127.023 -3.578 RESID 104 (E): HA 4.281 4.281 4.233 0.048 RESID 104 (E): CA 56.205 56.205 56.665 -0.460 RESID 104 (E): CB 30.464 30.464 29.203 1.261 RESID 104 (E): H 8.423 8.423 8.577 -0.154 RESID 105 (E): N 122.562 122.562 123.302 -0.740 RESID 105 (E): HA 4.351 4.351 4.083 0.268 RESID 105 (E): CA 55.931 55.931 54.868 1.063 RESID 105 (E): CB 32.107 32.107 31.889 0.218 RESID 105 (E): H 8.340 8.340 7.764 0.576 RESID 106 (Y): N 120.557 120.557 118.609 1.948 RESID 106 (Y): HA 5.020 5.020 4.293 0.727 RESID 106 (Y): CA 57.300 57.300 57.001 0.299 RESID 106 (Y): CB 41.692 41.692 37.054 4.638 RESID 106 (Y): H 8.287 8.287 7.599 0.688 RESID 107 (V): N 117.827 117.827 117.809 0.018 RESID 107 (V): HA 4.613 4.613 4.065 0.548 RESID 107 (V): CA 59.491 59.491 59.016 0.476 RESID 107 (V): CB 35.393 35.393 35.075 0.319 RESID 107 (V): H 9.187 9.187 7.729 1.458 RESID 108 (L): N 122.337 122.337 123.440 -1.103 RESID 108 (L): HA 5.007 5.007 4.950 0.057 RESID 108 (L): CA 53.193 53.193 54.069 -0.876 RESID 108 (L): CB 43.882 43.882 43.932 -0.050 RESID 108 (L): H 8.287 8.287 8.346 -0.059 RESID 109 (S): N 118.013 118.013 119.406 -1.393 RESID 109 (S): HA 4.851 4.851 4.755 0.096 RESID 109 (S): CA 54.562 54.562 55.513 -0.951 RESID 109 (S): CB 64.420 64.420 63.328 1.092 RESID 109 (S): H 8.974 8.974 8.356 0.618 RESID 110 (P): HA 4.643 4.643 5.100 -0.457 RESID 110 (P): CA 55.902 55.902 61.378 -5.476 RESID 110 (P): CB 30.672 30.672 33.029 -2.357 RESID 111 (L): N 122.242 122.242 117.939 4.303 RESID 111 (L): HA 4.664 4.664 4.726 -0.062 RESID 111 (L): CA 53.193 53.193 54.267 -1.074 RESID 111 (L): CB 40.870 40.870 41.759 -0.889 RESID 111 (L): H 8.460 8.460 8.032 0.428 RESID 112 (F): N 114.591 114.591 117.063 -2.472 RESID 112 (F): HA 4.976 4.976 4.925 0.051 RESID 112 (F): CA 54.288 54.288 55.382 -1.094 RESID 112 (F): CB 40.596 40.596 40.149 0.447 RESID 112 (F): H 6.530 6.530 6.910 -0.380 RESID 113 (D): N 120.637 120.637 120.122 0.515 RESID 113 (D): HA 4.982 4.982 4.848 0.134 RESID 113 (D): CA 52.919 52.919 53.542 -0.623 RESID 113 (D): CB 43.335 43.335 42.958 0.377 RESID 113 (D): H 8.851 8.851 8.588 0.263 RESID 114 (L): N 122.704 122.704 122.460 0.244 RESID 114 (L): HA 4.831 4.831 4.814 0.017 RESID 114 (L): CA 52.919 52.919 52.113 0.806 RESID 114 (L): CB 41.144 41.144 45.126 -3.982 RESID 114 (L): H 8.588 8.588 8.352 0.236 RESID 115 (P): HA 4.447 4.447 4.420 0.027 RESID 115 (P): CA 63.598 63.598 63.529 0.069 RESID 115 (P): CB 31.560 31.560 31.527 0.033 RESID 116 (A): N 126.266 126.266 127.569 -1.303 RESID 116 (A): HA 4.224 4.224 4.082 0.142 RESID 116 (A): CA 53.740 53.740 53.439 0.301 RESID 116 (A): CB 19.511 19.511 19.766 -0.255 RESID 116 (A): H 9.280 9.280 9.074 0.206 RESID 117 (S): N 108.944 108.944 106.862 2.082 RESID 117 (S): HA 4.727 4.727 4.280 0.447 RESID 117 (S): CA 56.205 56.205 57.078 -0.872 RESID 117 (S): CB 66.611 66.611 64.477 2.134 RESID 117 (S): H 7.564 7.564 7.067 0.497 RESID 118 (K): N 123.715 123.715 122.554 1.161 RESID 118 (K): HA 4.020 4.020 4.067 -0.047 RESID 118 (K): CA 59.217 59.217 59.290 -0.073 RESID 118 (K): CB 31.560 31.560 32.123 -0.563 RESID 118 (K): H 9.075 9.075 8.758 0.317 RESID 119 (E): N 119.273 119.273 120.612 -1.339 RESID 119 (E): HA 3.936 3.936 3.979 -0.043 RESID 119 (E): CA 60.586 60.586 59.812 0.774 RESID 119 (E): CB 28.821 28.821 29.415 -0.594 RESID 119 (E): H 8.670 8.670 7.699 0.971 RESID 120 (D): N 120.773 120.773 119.243 1.530 RESID 120 (D): HA 4.418 4.418 4.368 0.050 RESID 120 (D): CA 57.300 57.300 56.903 0.397 RESID 120 (D): CB 41.418 41.418 40.318 1.100 RESID 120 (D): H 7.834 7.834 8.289 -0.455 RESID 121 (L): N 120.542 120.542 121.171 -0.629 RESID 121 (L): HA 3.853 3.853 4.002 -0.149 RESID 121 (L): CA 58.943 58.943 57.741 1.202 RESID 121 (L): CB 41.418 41.418 41.967 -0.549 RESID 121 (L): H 7.891 7.891 8.098 -0.207 RESID 122 (M): N 115.657 115.657 116.059 -0.402 RESID 122 (M): HA 4.259 4.259 4.045 0.214 RESID 122 (M): CA 56.753 56.753 57.284 -0.531 RESID 122 (M): CB 29.917 29.917 31.512 -1.595 RESID 122 (M): H 8.551 8.551 8.232 0.319 RESID 123 (Q): N 119.199 119.199 116.747 2.452 RESID 123 (Q): HA 4.080 4.080 4.074 0.006 RESID 123 (Q): CA 59.217 59.217 58.072 1.145 RESID 123 (Q): CB 28.274 28.274 28.161 0.113 RESID 123 (Q): H 7.942 7.942 8.349 -0.407 RESID 124 (Q): N 118.714 118.714 117.081 1.633 RESID 124 (Q): HA 4.203 4.203 4.355 -0.152 RESID 124 (Q): CA 58.943 58.943 56.879 2.064 RESID 124 (Q): CB 29.095 29.095 29.422 -0.327 RESID 124 (Q): H 7.905 7.905 7.751 0.154 RESID 125 (L): N 122.726 122.726 121.801 0.925 RESID 125 (L): HA 3.659 3.659 4.182 -0.523 RESID 125 (L): CA 57.574 57.574 55.718 1.856 RESID 125 (L): CB 42.513 42.513 41.596 0.917 RESID 125 (L): H 9.034 9.034 7.990 1.044 RESID 126 (Q): N 114.405 114.405 116.851 -2.446 RESID 126 (Q): HA 3.841 3.841 4.209 -0.368 RESID 126 (Q): CA 58.396 58.396 57.291 1.105 RESID 126 (Q): CB 28.000 28.000 28.600 -0.600 RESID 126 (Q): H 7.437 7.437 8.082 -0.645 RESID 127 (V): N 115.174 115.174 116.861 -1.687 RESID 127 (V): HA 3.960 3.960 4.228 -0.268 RESID 127 (V): CA 64.146 64.146 63.224 0.922 RESID 127 (V): CB 33.203 33.203 33.260 -0.056 RESID 127 (V): H 7.056 7.056 7.878 -0.822 RESID 128 (Q): N 116.167 116.167 117.667 -1.500 RESID 128 (Q): HA 4.355 4.355 4.599 -0.244 RESID 128 (Q): CA 57.574 57.574 54.208 3.366 RESID 128 (Q): CB 30.738 30.738 26.516 4.222 RESID 128 (Q): H 8.323 8.323 7.948 0.375 RESID 129 (K): N 113.827 113.827 119.637 -5.810 RESID 129 (K): HA 3.646 3.646 3.931 -0.285 RESID 129 (K): CA 60.586 60.586 58.821 1.765 RESID 129 (K): CB 30.191 30.191 31.642 -1.451 RESID 129 (K): H 8.621 8.621 7.567 1.054 RESID 130 (A): N 120.394 120.394 120.556 -0.162 RESID 130 (A): HA 4.976 4.976 4.921 0.055 RESID 130 (A): CA 51.002 51.002 50.518 0.484 RESID 130 (A): CB 22.249 22.249 19.603 2.646 RESID 130 (A): H 7.891 7.891 7.549 0.342 RESID 131 (M): N 117.794 117.794 119.690 -1.896 RESID 131 (M): HA 4.578 4.578 5.257 -0.679 RESID 131 (M): CA 54.836 54.836 53.698 1.138 RESID 131 (M): CB 38.132 38.132 37.254 0.878 RESID 131 (M): H 8.715 8.715 9.068 -0.353 RESID 132 (L): N 123.183 123.183 121.633 1.550 RESID 132 (L): HA 4.171 4.171 4.194 -0.023 RESID 132 (L): CA 55.931 55.931 55.947 -0.016 RESID 132 (L): CB 43.335 43.335 42.922 0.413 RESID 132 (L): H 6.916 6.916 8.642 -1.726 RESID 133 (E): N 128.994 128.994 125.646 3.348 RESID 133 (E): HA 4.395 4.395 4.563 -0.168 RESID 133 (E): CA 57.026 57.026 57.081 -0.055 RESID 133 (E): CB 32.381 32.381 32.053 0.328 RESID 133 (E): H 9.586 9.586 9.321 0.265 RESID 134 (S): N 110.557 110.557 113.558 -3.001 RESID 134 (S): HA 4.768 4.768 4.844 -0.076 RESID 134 (S): CA 57.300 57.300 57.507 -0.207 RESID 134 (S): CB 65.241 65.241 66.824 -1.583 RESID 134 (S): H 7.782 7.782 7.734 0.048 RESID 135 (T): N 110.147 110.147 113.597 -3.450 RESID 135 (T): HA 5.054 5.054 5.387 -0.333 RESID 135 (T): CA 59.217 59.217 60.047 -0.830 RESID 135 (T): CB 72.909 72.909 71.751 1.158 RESID 135 (T): H 8.304 8.304 8.690 -0.386 RESID 136 (E): N 120.953 120.953 118.235 2.718 RESID 136 (E): HA 4.524 4.524 4.658 -0.134 RESID 136 (E): CA 55.110 55.110 55.444 -0.334 RESID 136 (E): CB 33.203 33.203 32.903 0.300 RESID 136 (E): H 8.648 8.648 9.224 -0.576 RESID 137 (Y): N 126.389 126.389 118.480 7.909 RESID 137 (Y): HA 4.706 4.706 4.814 -0.108 RESID 137 (Y): CA 57.848 57.848 54.727 3.121 RESID 137 (Y): CB 38.406 38.406 40.370 -1.964 RESID 137 (Y): H 8.889 8.889 7.951 0.938 RESID 138 (V): N 127.128 127.128 121.997 5.131 RESID 138 (V): HA 4.273 4.273 4.558 -0.285 RESID 138 (V): CA 60.586 60.586 59.246 1.340 RESID 138 (V): CB 32.655 32.655 31.977 0.678 RESID 138 (V): H 7.828 7.828 8.649 -0.821 RESID 139 (P): HA 4.410 4.410 4.611 -0.201 RESID 139 (P): CA 63.872 63.872 63.995 -0.123 RESID 139 (P): CB 32.107 32.107 30.617 1.490 RESID 140 (G): N 111.669 111.669 114.086 -2.417 RESID 140 (G): CA 46.073 46.073 44.871 1.202 RESID 140 (G): H 8.869 8.869 9.186 -0.317 RESID 141 (S): N 113.461 113.461 116.291 -2.830 RESID 141 (S): HA 4.854 4.854 4.633 0.221 RESID 141 (S): CA 57.300 57.300 56.260 1.040 RESID 141 (S): CB 65.789 65.789 64.976 0.813 RESID 141 (S): H 7.852 7.852 7.926 -0.074 RESID 142 (T): N 117.213 117.213 124.224 -7.011 RESID 142 (T): HA 4.424 4.424 4.193 0.231 RESID 142 (T): CA 60.586 60.586 62.183 -1.597 RESID 142 (T): CB 66.884 66.884 67.242 -0.358 RESID 142 (T): H 8.722 8.722 8.505 0.217 RESID 143 (S): N 114.963 114.963 117.367 -2.404 RESID 143 (S): HA 5.512 5.512 5.134 0.378 RESID 143 (S): CA 56.753 56.753 57.009 -0.256 RESID 143 (S): CB 66.337 66.337 65.839 0.498 RESID 143 (S): H 7.856 7.856 8.394 -0.538 RESID 144 (M): N 123.663 123.663 120.157 3.506 RESID 144 (M): HA 4.811 4.811 4.921 -0.110 RESID 144 (M): CA 54.014 54.014 54.606 -0.592 RESID 144 (M): CB 37.036 37.036 36.674 0.362 RESID 144 (M): H 9.000 9.000 8.519 0.481 RESID 145 (K): N 125.649 125.649 125.357 0.292 RESID 145 (K): HA 4.735 4.735 5.261 -0.526 RESID 145 (K): CA 54.288 54.288 54.091 0.197 RESID 145 (K): CB 34.846 34.846 36.306 -1.460 RESID 145 (K): H 8.782 8.782 9.170 -0.388 RESID 146 (G): N 111.190 111.190 112.729 -1.539 RESID 146 (G): CA 43.882 43.882 43.683 0.199 RESID 146 (G): H 7.960 7.960 8.425 -0.465 RESID 147 (I): N 119.909 119.909 123.654 -3.745 RESID 147 (I): HA 4.841 4.841 5.199 -0.358 RESID 147 (I): CA 58.396 58.396 58.966 -0.570 RESID 147 (I): CB 38.132 38.132 39.999 -1.867 RESID 147 (I): H 8.070 8.070 8.891 -0.821 RESID 148 (I): N 129.024 129.024 128.580 0.444 RESID 148 (I): HA 4.521 4.521 4.550 -0.029 RESID 148 (I): CA 59.217 59.217 60.351 -1.134 RESID 148 (I): CB 41.965 41.965 40.544 1.421 RESID 148 (I): H 9.848 9.848 9.402 0.446 RESID 149 (R): N 128.476 128.476 128.048 0.428 RESID 149 (R): HA 5.242 5.242 5.138 0.104 RESID 149 (R): CA 53.193 53.193 54.014 -0.821 RESID 149 (R): CB 31.286 31.286 31.373 -0.088 RESID 149 (R): H 8.847 8.847 9.243 -0.396 RESID 150 (V): N 117.388 117.388 121.085 -3.697 RESID 150 (V): HA 5.157 5.157 5.223 -0.066 RESID 150 (V): CA 57.574 57.574 58.303 -0.729 RESID 150 (V): CB 34.024 34.024 35.076 -1.052 RESID 150 (V): H 8.866 8.866 8.982 -0.116 RESID 151 (L): N 121.468 121.468 124.186 -2.718 RESID 151 (L): HA 4.420 4.420 4.626 -0.206 RESID 151 (L): CA 54.288 54.288 53.079 1.209 RESID 151 (L): CB 44.430 44.430 42.252 2.178 RESID 151 (L): H 8.405 8.405 7.882 0.523 RESID 152 (N): N 127.400 127.400 124.731 2.669 RESID 152 (N): HA 4.682 4.682 4.812 -0.130 RESID 152 (N): CA 53.467 53.467 53.322 0.145 RESID 152 (N): CB 35.941 35.941 37.997 -2.056 RESID 152 (N): H 9.019 9.019 8.821 0.198 RESID 153 (I): N 119.199 119.199 118.972 0.227 RESID 153 (I): HA 4.302 4.302 4.562 -0.260 RESID 153 (I): CA 61.408 61.408 60.685 0.723 RESID 153 (I): CB 39.227 39.227 38.824 0.403 RESID 153 (I): H 7.922 7.922 7.894 0.028 RESID 154 (S): N 112.583 112.583 114.270 -1.687 RESID 154 (S): HA 4.535 4.535 4.654 -0.119 RESID 154 (S): CA 57.026 57.026 57.111 -0.085 RESID 154 (S): CB 65.515 65.515 65.625 -0.110 RESID 154 (S): H 7.393 7.393 7.686 -0.293 RESID 155 (F): N 123.790 123.790 119.092 4.698 RESID 155 (F): HA 4.422 4.422 4.786 -0.364 RESID 155 (F): CA 60.312 60.312 57.581 2.731 RESID 155 (F): CB 38.953 38.953 39.289 -0.336 RESID 155 (F): H 8.744 8.744 8.144 0.600 RESID 156 (E): N 119.425 119.425 121.829 -2.404 RESID 156 (E): HA 4.279 4.279 4.298 -0.019 RESID 156 (E): CA 56.479 56.479 56.119 0.360 RESID 156 (E): CB 29.917 29.917 28.363 1.554 RESID 156 (E): H 8.365 8.365 7.939 0.426 RESID 157 (K): N 122.539 122.539 122.447 0.092 RESID 157 (K): HA 4.912 4.912 4.943 -0.031 RESID 157 (K): CA 55.657 55.657 54.244 1.413 RESID 157 (K): CB 37.036 37.036 35.357 1.679 RESID 157 (K): H 8.172 8.172 7.996 0.176 RESID 158 (L): N 122.891 122.891 126.404 -3.513 RESID 158 (L): HA 4.380 4.380 4.691 -0.311 RESID 158 (L): CA 54.836 54.836 53.756 1.080 RESID 158 (L): CB 46.347 46.347 45.500 0.847 RESID 158 (L): H 8.542 8.542 8.847 -0.305 RESID 159 (V): N 123.985 123.985 125.462 -1.477 RESID 159 (V): HA 4.426 4.426 4.419 0.007 RESID 159 (V): CA 61.134 61.134 61.670 -0.537 RESID 159 (V): CB 33.477 33.477 31.697 1.780 RESID 159 (V): H 8.722 8.722 8.635 0.087 RESID 160 (Y): N 123.086 123.086 128.372 -5.286 RESID 160 (Y): HA 5.334 5.334 5.174 0.160 RESID 160 (Y): CA 55.383 55.383 56.885 -1.502 RESID 160 (Y): CB 42.239 42.239 41.983 0.256 RESID 160 (Y): H 9.036 9.036 9.225 -0.188 RESID 161 (V): N 121.753 121.753 123.731 -1.978 RESID 161 (V): HA 4.394 4.394 4.947 -0.553 RESID 161 (V): CA 61.408 61.408 60.805 0.603 RESID 161 (V): CB 32.929 32.929 32.586 0.343 RESID 161 (V): H 9.291 9.291 9.341 -0.050 RESID 162 (R): N 129.832 129.832 127.564 2.268 RESID 162 (R): HA 5.475 5.475 5.246 0.229 RESID 162 (R): CA 55.110 55.110 55.354 -0.244 RESID 162 (R): CB 31.286 31.286 33.943 -2.657 RESID 162 (R): H 8.857 8.857 9.331 -0.474 RESID 163 (M): N 125.116 125.116 121.052 4.064 RESID 163 (M): HA 5.978 5.978 5.489 0.489 RESID 163 (M): CA 53.193 53.193 53.679 -0.486 RESID 163 (M): CB 38.406 38.406 36.421 1.985 RESID 163 (M): H 9.483 9.483 8.528 0.955 RESID 164 (S): N 112.107 112.107 113.160 -1.053 RESID 164 (S): HA 4.554 4.554 4.390 0.164 RESID 164 (S): CA 57.026 57.026 57.326 -0.300 RESID 164 (S): CB 64.146 64.146 64.977 -0.830 RESID 164 (S): H 8.636 8.636 8.365 0.271 RESID 165 (L): N 128.731 128.731 125.042 3.689 RESID 165 (L): HA 4.874 4.874 4.719 0.155 RESID 165 (L): CA 54.288 54.288 53.913 0.375 RESID 165 (L): CB 42.513 42.513 41.788 0.725 RESID 165 (L): H 9.082 9.082 8.600 0.482 RESID 166 (D): N 121.872 121.872 119.127 2.745 RESID 166 (D): HA 4.750 4.750 4.765 -0.015 RESID 166 (D): CA 52.097 52.097 52.954 -0.857 RESID 166 (D): CB 40.049 40.049 43.175 -3.126 RESID 166 (D): H 8.276 8.276 7.139 1.137 RESID 167 (D): N 118.123 118.123 118.501 -0.378 RESID 167 (D): HA 4.136 4.136 4.573 -0.437 RESID 167 (D): CA 56.205 56.205 55.052 1.153 RESID 167 (D): CB 38.679 38.679 40.816 -2.137 RESID 167 (D): H 8.908 8.908 8.526 0.382 RESID 168 (W): N 108.312 108.312 115.506 -7.194 RESID 168 (W): HA 3.802 3.802 4.332 -0.530 RESID 168 (W): CA 58.669 58.669 57.909 0.760 RESID 168 (W): CB 24.166 24.166 26.357 -2.191 RESID 168 (W): H 8.260 8.260 7.621 0.639 RESID 169 (Q): N 123.579 123.579 116.803 6.776 RESID 169 (Q): HA 4.101 4.101 4.221 -0.120 RESID 169 (Q): CA 59.491 59.491 57.346 2.145 RESID 169 (Q): CB 28.548 28.548 28.832 -0.284 RESID 169 (Q): H 7.656 7.656 8.216 -0.560 RESID 170 (T): N 113.203 113.203 115.536 -2.333 RESID 170 (T): HA 4.487 4.487 4.561 -0.074 RESID 170 (T): CA 60.860 60.860 61.027 -0.167 RESID 170 (T): CB 72.909 72.909 70.624 2.285 RESID 170 (T): H 9.892 9.892 7.428 2.464 RESID 171 (H): N 113.176 113.176 123.686 -10.510 RESID 171 (H): HA 5.393 5.393 5.380 0.013 RESID 171 (H): CA 55.383 55.383 54.429 0.954 RESID 171 (H): CB 33.203 33.203 30.925 2.278 RESID 171 (H): H 7.870 7.870 8.197 -0.327 RESID 172 (Y): N 118.397 118.397 122.083 -3.686 RESID 172 (Y): HA 4.750 4.750 4.459 0.291 RESID 172 (Y): CA 57.300 57.300 56.660 0.640 RESID 172 (Y): CB 41.692 41.692 38.056 3.636 RESID 172 (Y): H 9.040 9.040 8.272 0.768 RESID 173 (D): N 124.367 124.367 119.890 4.477 RESID 173 (D): HA 5.653 5.653 4.742 0.911 RESID 173 (D): CA 53.467 53.467 55.958 -2.491 RESID 173 (D): CB 41.965 41.965 39.815 2.150 RESID 173 (D): H 8.454 8.454 8.593 -0.139 RESID 174 (I): N 125.740 125.740 121.444 4.296 RESID 174 (I): HA 4.227 4.227 4.192 0.035 RESID 174 (I): CA 60.586 60.586 60.290 0.296 RESID 174 (I): CB 41.144 41.144 39.913 1.232 RESID 174 (I): H 9.567 9.567 8.913 0.654 RESID 175 (L): N 129.668 129.668 129.713 -0.045 RESID 175 (L): HA 4.195 4.195 3.844 0.351 RESID 175 (L): CA 55.110 55.110 53.616 1.494 RESID 175 (L): CB 42.239 42.239 42.653 -0.414 RESID 175 (L): H 8.662 8.662 8.490 0.172 RESID 176 (A): N 132.270 132.270 130.602 1.668 RESID 176 (A): HA 4.711 4.711 4.444 0.267 RESID 176 (A): CA 51.550 51.550 51.755 -0.205 RESID 176 (A): CB 19.785 19.785 20.288 -0.503 RESID 176 (A): H 8.921 8.921 8.610 0.311 RESID 177 (E): N 120.299 120.299 123.473 -3.174 RESID 177 (E): HA 4.754 4.754 4.573 0.181 RESID 177 (E): CA 54.836 54.836 55.195 -0.359 RESID 177 (E): CB 32.655 32.655 31.528 1.127 RESID 177 (E): H 9.131 9.131 8.463 0.668 RESID 178 (Y): N 127.129 127.129 125.674 1.455 RESID 178 (Y): HA 3.272 3.272 3.333 -0.061 RESID 178 (Y): CA 58.396 58.396 58.264 0.132 RESID 178 (Y): CB 38.132 38.132 38.493 -0.361 RESID 178 (Y): H 9.078 9.078 8.653 0.425 RESID 179 (V): N 132.469 132.469 129.972 2.497 RESID 179 (V): HA 3.935 3.935 4.014 -0.079 RESID 179 (V): CA 59.765 59.765 59.850 -0.085 RESID 179 (V): CB 31.012 31.012 31.856 -0.844 RESID 179 (V): H 7.741 7.741 7.880 -0.139 RESID 180 (P): HA 3.996 3.996 4.146 -0.150 RESID 180 (P): CA 63.598 63.598 64.141 -0.543 RESID 180 (P): CB 32.107 32.107 31.489 0.618 RESID 181 (N): N 115.296 115.296 117.486 -2.190 RESID 181 (N): HA 4.488 4.488 4.505 -0.017 RESID 181 (N): CA 54.562 54.562 54.332 0.230 RESID 181 (N): CB 37.584 37.584 37.191 0.393 RESID 181 (N): H 8.698 8.698 8.859 -0.161 RESID 182 (S): N 112.170 112.170 114.574 -2.404 RESID 182 (S): HA 4.150 4.150 4.294 -0.144 RESID 182 (S): CA 59.491 59.491 61.205 -1.714 RESID 182 (S): CB 63.872 63.872 63.493 0.379 RESID 182 (S): H 7.754 7.754 7.836 -0.082 RESID 183 (C): N 124.382 124.382 122.556 1.826 RESID 183 (C): HA 5.252 5.252 4.737 0.515 RESID 183 (C): CA 59.217 59.217 60.070 -0.853 RESID 183 (C): CB 28.548 28.548 29.183 -0.635 RESID 183 (C): H 8.115 8.115 7.670 0.445 RESID 184 (D): N 130.284 130.284 127.630 2.654 RESID 184 (D): HA 4.894 4.894 4.791 0.103 RESID 184 (D): CA 52.371 52.371 52.912 -0.541 RESID 184 (D): CB 40.322 40.322 40.670 -0.348 RESID 184 (D): H 8.748 8.748 8.479 0.269 RESID 185 (G): N 113.783 113.783 109.076 4.707 RESID 185 (G): CA 45.799 45.799 45.767 0.032 RESID 185 (G): H 8.727 8.727 7.809 0.918 RESID 186 (E): N 120.957 120.957 120.311 0.646 RESID 186 (E): HA 4.417 4.417 4.451 -0.034 RESID 186 (E): CA 58.122 58.122 57.174 0.948 RESID 186 (E): CB 31.834 31.834 31.337 0.497 RESID 186 (E): H 8.075 8.075 8.470 -0.395 RESID 187 (T): N 111.439 111.439 108.758 2.681 RESID 187 (T): HA 5.408 5.408 5.145 0.263 RESID 187 (T): CA 59.765 59.765 59.764 0.001 RESID 187 (T): CB 74.004 74.004 72.392 1.612 RESID 187 (T): H 8.859 8.859 7.476 1.383 RESID 188 (D): N 117.200 117.200 121.486 -4.286 RESID 188 (D): HA 4.929 4.929 5.223 -0.294 RESID 188 (D): CA 53.740 53.740 53.876 -0.136 RESID 188 (D): CB 47.442 47.442 44.994 2.448 RESID 188 (D): H 8.265 8.265 9.072 -0.807 RESID 189 (Q): N 114.492 114.492 118.286 -3.794 RESID 189 (Q): HA 5.647 5.647 5.662 -0.015 RESID 189 (Q): CA 54.288 54.288 54.856 -0.569 RESID 189 (Q): CB 32.381 32.381 32.773 -0.391 RESID 189 (Q): H 8.130 8.130 8.760 -0.630 RESID 190 (F): N 118.210 118.210 122.830 -4.620 RESID 190 (F): HA 5.087 5.087 5.365 -0.278 RESID 190 (F): CA 55.931 55.931 55.923 0.007 RESID 190 (F): CB 44.156 44.156 43.626 0.530 RESID 190 (F): H 9.135 9.135 9.476 -0.341 RESID 191 (S): N 117.213 117.213 115.060 2.153 RESID 191 (S): HA 5.711 5.711 6.038 -0.327 RESID 191 (S): CA 56.205 56.205 56.467 -0.262 RESID 191 (S): CB 67.158 67.158 66.734 0.424 RESID 191 (S): H 10.154 10.154 9.238 0.916 RESID 192 (F): N 116.627 116.627 115.764 0.863 RESID 192 (F): HA 5.079 5.079 5.015 0.064 RESID 192 (F): CA 56.205 56.205 56.531 -0.326 RESID 192 (F): CB 41.418 41.418 41.471 -0.053 RESID 192 (F): H 8.370 8.370 8.587 -0.217 RESID 193 (K): N 120.052 120.052 119.253 0.799 RESID 193 (K): HA 4.993 4.993 5.169 -0.176 RESID 193 (K): CA 54.836 54.836 54.157 0.679 RESID 193 (K): CB 36.215 36.215 36.042 0.173 RESID 193 (K): H 8.258 8.258 8.285 -0.027 RESID 194 (I): N 122.112 122.112 119.483 2.629 RESID 194 (I): HA 4.297 4.297 4.534 -0.237 RESID 194 (I): CA 60.312 60.312 59.112 1.200 RESID 194 (I): CB 42.787 42.787 42.479 0.308 RESID 194 (I): H 8.506 8.506 8.380 0.126 RESID 195 (S): N 120.869 120.869 117.316 3.553 RESID 195 (S): HA 5.037 5.037 4.344 0.693 RESID 195 (S): CA 57.026 57.026 59.569 -2.543 RESID 195 (S): CB 65.241 65.241 63.510 1.731 RESID 195 (S): H 8.476 8.476 8.728 -0.252 RESID 196 (L): N 124.651 124.651 119.997 4.654 RESID 196 (L): HA 4.727 4.727 4.205 0.522 RESID 196 (L): CA 54.014 54.014 55.932 -1.918 RESID 196 (L): CB 43.608 43.608 41.747 1.861 RESID 196 (L): H 8.235 8.235 8.208 0.027 RESID 197 (V): N 118.330 118.330 112.618 5.712 RESID 197 (V): HA 4.678 4.678 4.601 0.077 RESID 197 (V): CA 58.396 58.396 57.887 0.509 RESID 197 (V): CB 32.107 32.107 32.773 -0.666 RESID 197 (V): H 8.085 8.085 7.999 0.086 RESID 198 (P): HA 4.574 4.574 4.306 0.268 RESID 198 (P): CA 62.503 62.503 65.733 -3.230 RESID 198 (P): CB 32.381 32.381 29.472 2.909 RESID 199 (P): HA 4.463 4.463 4.133 0.330 RESID 199 (P): CA 63.872 63.872 64.718 -0.846 RESID 199 (P): CB 33.203 33.203 31.242 1.961 RESID 200 (Y): N 123.827 123.827 115.909 7.918 RESID 200 (Y): HA 4.307 4.307 4.619 -0.312 RESID 200 (Y): CA 58.669 58.669 58.663 0.006 RESID 200 (Y): CB 38.406 38.406 39.339 -0.933 RESID 200 (Y): H 8.639 8.639 7.365 1.274 RESID 201 (Q): N 119.372 119.372 118.762 0.610 RESID 201 (Q): HA 3.944 3.944 4.541 -0.597 RESID 201 (Q): CA 54.836 54.836 55.124 -0.289 RESID 201 (Q): CB 28.000 28.000 30.884 -2.884 RESID 201 (Q): H 7.122 7.122 7.643 -0.521 RESID 202 (K): N 123.738 123.738 127.942 -4.204 RESID 202 (K): HA 4.135 4.135 4.484 -0.349 RESID 202 (K): CA 55.110 55.110 55.490 -0.380 RESID 202 (K): CB 34.298 34.298 31.131 3.167 RESID 202 (K): H 7.218 7.218 8.552 -1.334 RESID 203 (D): N 122.644 122.644 121.669 0.975 RESID 203 (D): HA 4.422 4.422 4.679 -0.257 RESID 203 (D): CA 56.205 56.205 54.254 1.951 RESID 203 (D): CB 41.692 41.692 41.760 -0.068 RESID 203 (D): H 8.812 8.812 8.007 0.805 RESID 204 (G): N 114.956 114.956 106.487 8.469 RESID 204 (G): CA 45.525 45.525 44.864 0.661 RESID 204 (G): H 9.092 9.092 7.977 1.115 RESID 205 (S): N 117.200 117.200 116.424 0.776 RESID 205 (S): HA 4.463 4.463 4.619 -0.156 RESID 205 (S): CA 59.765 59.765 58.660 1.105 RESID 205 (S): CB 64.146 64.146 64.800 -0.654 RESID 205 (S): H 7.865 7.865 8.512 -0.647 RESID 206 (K): N 122.239 122.239 117.798 4.441 RESID 206 (K): HA 5.315 5.315 4.032 1.283 RESID 206 (K): CA 55.110 55.110 56.597 -1.487 RESID 206 (K): CB 35.393 35.393 29.729 5.664 RESID 206 (K): H 8.603 8.603 8.553 0.050 RESID 207 (V): N 121.460 121.460 119.751 1.709 RESID 207 (V): HA 4.541 4.541 4.054 0.487 RESID 207 (V): CA 60.586 60.586 61.113 -0.527 RESID 207 (V): CB 35.120 35.120 33.674 1.446 RESID 207 (V): H 8.955 8.955 7.564 1.391 RESID 208 (E): N 124.434 124.434 128.386 -3.952 RESID 208 (E): HA 5.900 5.900 4.904 0.996 RESID 208 (E): CA 54.288 54.288 54.469 -0.181 RESID 208 (E): CB 35.120 35.120 31.738 3.382 RESID 208 (E): H 8.220 8.220 8.674 -0.454 RESID 209 (F): N 115.263 115.263 121.346 -6.083 RESID 209 (F): HA 6.474 6.474 5.946 0.528 RESID 209 (F): CA 56.205 56.205 55.844 0.361 RESID 209 (F): CB 42.513 42.513 42.447 0.066 RESID 209 (F): H 9.581 9.581 7.716 1.865 RESID 210 (C): N 115.055 115.055 118.191 -3.136 RESID 210 (C): HA 5.133 5.133 5.236 -0.103 RESID 210 (C): CA 55.931 55.931 57.459 -1.528 RESID 210 (C): CB 30.738 30.738 33.025 -2.287 RESID 210 (C): H 9.632 9.632 9.546 0.086 RESID 211 (I): N 120.292 120.292 122.030 -1.738 RESID 211 (I): HA 4.826 4.826 5.015 -0.189 RESID 211 (I): CA 60.860 60.860 60.107 0.753 RESID 211 (I): CB 41.418 41.418 40.250 1.168 RESID 211 (I): H 9.042 9.042 9.449 -0.407 RESID 212 (R): N 128.279 128.279 127.714 0.565 RESID 212 (R): HA 4.210 4.210 3.491 0.719 RESID 212 (R): CA 54.562 54.562 54.309 0.253 RESID 212 (R): CB 32.929 32.929 30.579 2.350 RESID 212 (R): H 9.115 9.115 9.007 0.108 RESID 213 (Y): N 129.561 129.561 130.491 -0.930 RESID 213 (Y): HA 5.469 5.469 5.366 0.103 RESID 213 (Y): CA 52.645 52.645 54.718 -2.073 RESID 213 (Y): CB 39.501 39.501 39.135 0.366 RESID 213 (Y): H 9.255 9.255 8.970 0.285 RESID 214 (E): N 127.490 127.490 129.488 -1.998 RESID 214 (E): HA 4.528 4.528 4.305 0.223 RESID 214 (E): CA 55.931 55.931 55.755 0.176 RESID 214 (E): CB 30.738 30.738 30.640 0.098 RESID 214 (E): H 9.442 9.442 8.821 0.621 RESID 215 (T): N 112.986 112.986 116.343 -3.357 RESID 215 (T): HA 5.064 5.064 5.304 -0.240 RESID 215 (T): CA 59.765 59.765 58.659 1.106 RESID 215 (T): CB 73.183 73.183 71.900 1.283 RESID 215 (T): H 7.566 7.566 8.460 -0.894 RESID 216 (S): N 113.374 113.374 117.060 -3.686 RESID 216 (S): HA 4.360 4.360 4.225 0.135 RESID 216 (S): CA 60.039 60.039 61.585 -1.546 RESID 216 (S): CB 62.777 62.777 63.000 -0.223 RESID 216 (S): H 8.069 8.069 8.589 -0.520 RESID 217 (V): N 112.866 112.866 115.741 -2.875 RESID 217 (V): HA 4.534 4.534 4.455 0.079 RESID 217 (V): CA 60.586 60.586 60.142 0.444 RESID 217 (V): CB 31.286 31.286 31.103 0.183 RESID 217 (V): H 7.965 7.965 7.144 0.821 RESID 218 (G): N 109.366 109.366 108.395 0.971 RESID 218 (G): CA 44.430 44.430 44.027 0.403 RESID 218 (G): H 6.900 6.900 7.304 -0.404 RESID 219 (T): N 119.025 119.025 117.491 1.534 RESID 219 (T): HA 4.779 4.779 4.877 -0.098 RESID 219 (T): CA 61.682 61.682 62.120 -0.438 RESID 219 (T): CB 69.897 69.897 69.522 0.375 RESID 219 (T): H 8.128 8.128 7.981 0.147 RESID 220 (F): N 127.441 127.441 127.870 -0.429 RESID 220 (F): HA 4.859 4.859 4.821 0.038 RESID 220 (F): CA 56.753 56.753 56.575 0.178 RESID 220 (F): CB 41.418 41.418 40.856 0.562 RESID 220 (F): H 9.157 9.157 9.282 -0.125 RESID 221 (W): N 123.708 123.708 125.832 -2.124 RESID 221 (W): HA 5.606 5.606 5.460 0.146 RESID 221 (W): CA 55.931 55.931 57.209 -1.278 RESID 221 (W): CB 31.012 31.012 30.654 0.358 RESID 221 (W): H 9.078 9.078 8.757 0.321 RESID 222 (S): N 118.923 118.923 119.845 -0.922 RESID 222 (S): HA 5.132 5.132 4.353 0.779 RESID 222 (S): CA 57.026 57.026 59.810 -2.784 RESID 222 (S): CB 64.968 64.968 64.421 0.547 RESID 222 (S): H 9.642 9.642 8.788 0.854 RESID 223 (N): N 124.936 124.936 119.223 5.713 RESID 223 (N): HA 4.670 4.670 4.201 0.469 RESID 223 (N): CA 51.550 51.550 54.820 -3.270 RESID 223 (N): CB 37.858 37.858 38.344 -0.486 RESID 223 (N): H 9.004 9.004 8.328 0.676 RESID 224 (N): HA 4.190 4.190 4.629 -0.439 RESID 224 (N): CA 52.371 52.371 54.300 -1.929 RESID 224 (N): CB 35.667 35.667 40.275 -4.608 RESID 225 (N): N 115.920 115.920 117.180 -1.260 RESID 225 (N): HA 4.327 4.327 4.655 -0.328 RESID 225 (N): CA 54.288 54.288 54.463 -0.175 RESID 225 (N): CB 37.310 37.310 38.696 -1.386 RESID 225 (N): H 8.768 8.768 8.397 0.371 RESID 226 (G): N 104.550 104.550 108.798 -4.248 RESID 226 (G): CA 45.251 45.251 45.277 -0.026 RESID 226 (G): H 7.444 7.444 8.502 -1.058 RESID 227 (T): N 111.964 111.964 114.792 -2.828 RESID 227 (T): HA 4.298 4.298 4.650 -0.352 RESID 227 (T): CA 61.682 61.682 60.957 0.725 RESID 227 (T): CB 70.444 70.444 70.771 -0.327 RESID 227 (T): H 7.176 7.176 7.531 -0.355 RESID 228 (N): HA 4.015 4.015 4.578 -0.563 RESID 228 (N): CA 55.110 55.110 54.519 0.591 RESID 228 (N): CB 38.406 38.406 41.214 -2.808 RESID 229 (Y): N 119.605 119.605 116.619 2.986 RESID 229 (Y): HA 3.896 3.896 3.598 0.298 RESID 229 (Y): CA 58.669 58.669 56.043 2.626 RESID 229 (Y): CB 37.036 37.036 38.297 -1.261 RESID 229 (Y): H 8.355 8.355 8.713 -0.358 RESID 230 (T): N 118.972 118.972 119.733 -0.761 RESID 230 (T): HA 5.558 5.558 5.558 0.000 RESID 230 (T): CA 62.503 62.503 62.188 0.315 RESID 230 (T): CB 70.444 70.444 69.972 0.472 RESID 230 (T): H 8.069 8.069 8.174 -0.105 RESID 231 (L): N 125.108 125.108 126.019 -0.911 RESID 231 (L): HA 5.262 5.262 5.212 0.050 RESID 231 (L): CA 53.193 53.193 54.273 -1.080 RESID 231 (L): CB 46.347 46.347 46.242 0.105 RESID 231 (L): H 9.366 9.366 8.247 1.119 RESID 232 (V): N 118.868 118.868 116.207 2.661 RESID 232 (V): HA 4.981 4.981 4.697 0.284 RESID 232 (V): CA 59.491 59.491 59.442 0.049 RESID 232 (V): CB 35.120 35.120 33.703 1.417 RESID 232 (V): H 9.057 9.057 9.031 0.026 RESID 233 (C): N 127.646 127.646 128.467 -0.821 RESID 233 (C): HA 5.037 5.037 4.162 0.875 RESID 233 (C): CA 58.122 58.122 60.856 -2.734 RESID 233 (C): CB 27.452 27.452 25.521 1.931 RESID 233 (C): H 8.975 8.975 9.018 -0.043 RESID 234 (Q): N 127.581 127.581 123.703 3.878 RESID 234 (Q): HA 5.188 5.188 4.512 0.676 RESID 234 (Q): CA 54.014 54.014 54.145 -0.131 RESID 234 (Q): CB 32.655 32.655 31.328 1.327 RESID 234 (Q): H 9.224 9.224 7.852 1.372 RESID 235 (K): N 124.479 124.479 124.557 -0.078 RESID 235 (K): HA 4.030 4.030 4.746 -0.716 RESID 235 (K): CA 56.753 56.753 55.894 0.859 RESID 235 (K): CB 33.203 33.203 33.609 -0.406 RESID 235 (K): H 8.909 8.909 8.477 0.432 RESID 236 (K): N 127.561 127.561 123.190 4.371 RESID 236 (K): HA 4.066 4.066 4.011 0.056 RESID 236 (K): CA 56.752 56.752 58.245 -1.493 RESID 236 (K): CB 33.395 33.395 31.970 1.425 RESID 236 (K): H 8.419 8.419 8.495 -0.076 N HA C CA CB H RESID 102 (Q): -1.115 -0.029 ----- -0.413 -0.918 -0.285 RESID 103 (T): 1.186 -0.018 ----- 0.174 1.994 0.098 RESID 104 (E): -3.578 0.048 ----- -0.460 1.261 -0.154 RESID 105 (E): -0.740 0.268 ----- 1.063 0.218 0.576 RESID 106 (Y): 1.948 0.727 ----- 0.299 4.638 0.688 RESID 107 (V): 0.018 0.548 ----- 0.476 0.319 1.458 RESID 108 (L): -1.103 0.057 ----- -0.876 -0.050 -0.059 RESID 109 (S): -1.393 0.096 ----- -0.951 1.092 0.618 RESID 110 (P): ----- -0.457 ----- -5.476 -2.357 ----- RESID 111 (L): 4.303 -0.062 ----- -1.074 -0.889 0.428 RESID 112 (F): -2.472 0.051 ----- -1.094 0.447 -0.380 RESID 113 (D): 0.515 0.134 ----- -0.623 0.377 0.263 RESID 114 (L): 0.244 0.017 ----- 0.806 -3.982 0.236 RESID 115 (P): ----- 0.027 ----- 0.069 0.033 ----- RESID 116 (A): -1.303 0.142 ----- 0.301 -0.255 0.206 RESID 117 (S): 2.082 0.447 ----- -0.872 2.134 0.497 RESID 118 (K): 1.161 -0.047 ----- -0.073 -0.563 0.317 RESID 119 (E): -1.339 -0.043 ----- 0.774 -0.594 0.971 RESID 120 (D): 1.530 0.050 ----- 0.397 1.100 -0.455 RESID 121 (L): -0.629 -0.149 ----- 1.202 -0.549 -0.207 RESID 122 (M): -0.402 0.214 ----- -0.531 -1.595 0.319 RESID 123 (Q): 2.452 0.006 ----- 1.145 0.113 -0.407 RESID 124 (Q): 1.633 -0.152 ----- 2.064 -0.327 0.154 RESID 125 (L): 0.925 -0.523 ----- 1.856 0.917 1.044 RESID 126 (Q): -2.446 -0.368 ----- 1.105 -0.600 -0.645 RESID 127 (V): -1.687 -0.268 ----- 0.922 -0.056 -0.822 RESID 128 (Q): -1.500 -0.244 ----- 3.366 4.222 0.375 RESID 129 (K): -5.810 -0.285 ----- 1.765 -1.451 1.054 RESID 130 (A): -0.162 0.055 ----- 0.484 2.646 0.342 RESID 131 (M): -1.896 -0.679 ----- 1.138 0.878 -0.353 RESID 132 (L): 1.550 -0.023 ----- -0.016 0.413 -1.726 RESID 133 (E): 3.348 -0.168 ----- -0.055 0.328 0.265 RESID 134 (S): -3.001 -0.076 ----- -0.207 -1.583 0.048 RESID 135 (T): -3.450 -0.333 ----- -0.830 1.158 -0.386 RESID 136 (E): 2.718 -0.134 ----- -0.334 0.300 -0.576 RESID 137 (Y): 7.909 -0.108 ----- 3.121 -1.964 0.938 RESID 138 (V): 5.131 -0.285 ----- 1.340 0.678 -0.821 RESID 139 (P): ----- -0.201 ----- -0.123 1.490 ----- RESID 140 (G): -2.417 ----- ----- 1.202 ----- -0.317 RESID 141 (S): -2.830 0.221 ----- 1.040 0.813 -0.074 RESID 142 (T): -7.011 0.231 ----- -1.597 -0.358 0.217 RESID 143 (S): -2.404 0.378 ----- -0.256 0.498 -0.538 RESID 144 (M): 3.506 -0.110 ----- -0.592 0.362 0.481 RESID 145 (K): 0.292 -0.526 ----- 0.197 -1.460 -0.388 RESID 146 (G): -1.539 ----- ----- 0.199 ----- -0.465 RESID 147 (I): -3.745 -0.358 ----- -0.570 -1.867 -0.821 RESID 148 (I): 0.444 -0.029 ----- -1.134 1.421 0.446 RESID 149 (R): 0.428 0.104 ----- -0.821 -0.088 -0.396 RESID 150 (V): -3.697 -0.066 ----- -0.729 -1.052 -0.116 RESID 151 (L): -2.718 -0.206 ----- 1.209 2.178 0.523 RESID 152 (N): 2.669 -0.130 ----- 0.145 -2.056 0.198 RESID 153 (I): 0.227 -0.260 ----- 0.723 0.403 0.028 RESID 154 (S): -1.687 -0.119 ----- -0.085 -0.110 -0.293 RESID 155 (F): 4.698 -0.364 ----- 2.731 -0.336 0.600 RESID 156 (E): -2.404 -0.019 ----- 0.360 1.554 0.426 RESID 157 (K): 0.092 -0.031 ----- 1.413 1.679 0.176 RESID 158 (L): -3.513 -0.311 ----- 1.080 0.847 -0.305 RESID 159 (V): -1.477 0.007 ----- -0.537 1.780 0.087 RESID 160 (Y): -5.286 0.160 ----- -1.502 0.256 -0.188 RESID 161 (V): -1.978 -0.553 ----- 0.603 0.343 -0.050 RESID 162 (R): 2.268 0.229 ----- -0.244 -2.657 -0.474 RESID 163 (M): 4.064 0.489 ----- -0.486 1.985 0.955 RESID 164 (S): -1.053 0.164 ----- -0.300 -0.830 0.271 RESID 165 (L): 3.689 0.155 ----- 0.375 0.725 0.482 RESID 166 (D): 2.745 -0.015 ----- -0.857 -3.126 1.137 RESID 167 (D): -0.378 -0.437 ----- 1.153 -2.137 0.382 RESID 168 (W): -7.194 -0.530 ----- 0.760 -2.191 0.639 RESID 169 (Q): 6.776 -0.120 ----- 2.145 -0.284 -0.560 RESID 170 (T): -2.333 -0.074 ----- -0.167 2.285 2.464 RESID 171 (H): -10.510 0.013 ----- 0.954 2.278 -0.327 RESID 172 (Y): -3.686 0.291 ----- 0.640 3.636 0.768 RESID 173 (D): 4.477 0.911 ----- -2.491 2.150 -0.139 RESID 174 (I): 4.296 0.035 ----- 0.296 1.232 0.654 RESID 175 (L): -0.045 0.351 ----- 1.494 -0.414 0.172 RESID 176 (A): 1.668 0.267 ----- -0.205 -0.503 0.311 RESID 177 (E): -3.174 0.181 ----- -0.359 1.127 0.668 RESID 178 (Y): 1.455 -0.061 ----- 0.132 -0.361 0.425 RESID 179 (V): 2.497 -0.079 ----- -0.085 -0.844 -0.139 RESID 180 (P): ----- -0.150 ----- -0.543 0.618 ----- RESID 181 (N): -2.190 -0.017 ----- 0.230 0.393 -0.161 RESID 182 (S): -2.404 -0.144 ----- -1.714 0.379 -0.082 RESID 183 (C): 1.826 0.515 ----- -0.853 -0.635 0.445 RESID 184 (D): 2.654 0.103 ----- -0.541 -0.348 0.269 RESID 185 (G): 4.707 ----- ----- 0.032 ----- 0.918 RESID 186 (E): 0.646 -0.034 ----- 0.948 0.497 -0.395 RESID 187 (T): 2.681 0.263 ----- 0.001 1.612 1.383 RESID 188 (D): -4.286 -0.294 ----- -0.136 2.448 -0.807 RESID 189 (Q): -3.794 -0.015 ----- -0.569 -0.391 -0.630 RESID 190 (F): -4.620 -0.278 ----- 0.007 0.530 -0.341 RESID 191 (S): 2.153 -0.327 ----- -0.262 0.424 0.916 RESID 192 (F): 0.863 0.064 ----- -0.326 -0.053 -0.217 RESID 193 (K): 0.799 -0.176 ----- 0.679 0.173 -0.027 RESID 194 (I): 2.629 -0.237 ----- 1.200 0.308 0.126 RESID 195 (S): 3.553 0.693 ----- -2.543 1.731 -0.252 RESID 196 (L): 4.654 0.522 ----- -1.918 1.861 0.027 RESID 197 (V): 5.712 0.077 ----- 0.509 -0.666 0.086 RESID 198 (P): ----- 0.268 ----- -3.230 2.909 ----- RESID 199 (P): ----- 0.330 ----- -0.846 1.961 ----- RESID 200 (Y): 7.918 -0.312 ----- 0.006 -0.933 1.274 RESID 201 (Q): 0.610 -0.597 ----- -0.289 -2.884 -0.521 RESID 202 (K): -4.204 -0.349 ----- -0.380 3.167 -1.334 RESID 203 (D): 0.975 -0.257 ----- 1.951 -0.068 0.805 RESID 204 (G): 8.469 ----- ----- 0.661 ----- 1.115 RESID 205 (S): 0.776 -0.156 ----- 1.105 -0.654 -0.647 RESID 206 (K): 4.441 1.283 ----- -1.487 5.664 0.050 RESID 207 (V): 1.709 0.487 ----- -0.527 1.446 1.391 RESID 208 (E): -3.952 0.996 ----- -0.181 3.382 -0.454 RESID 209 (F): -6.083 0.528 ----- 0.361 0.066 1.865 RESID 210 (C): -3.136 -0.103 ----- -1.528 -2.287 0.086 RESID 211 (I): -1.738 -0.189 ----- 0.753 1.168 -0.407 RESID 212 (R): 0.565 0.719 ----- 0.253 2.350 0.108 RESID 213 (Y): -0.930 0.103 ----- -2.073 0.366 0.285 RESID 214 (E): -1.998 0.223 ----- 0.176 0.098 0.621 RESID 215 (T): -3.357 -0.240 ----- 1.106 1.283 -0.894 RESID 216 (S): -3.686 0.135 ----- -1.546 -0.223 -0.520 RESID 217 (V): -2.875 0.079 ----- 0.444 0.183 0.821 RESID 218 (G): 0.971 ----- ----- 0.403 ----- -0.404 RESID 219 (T): 1.534 -0.098 ----- -0.438 0.375 0.147 RESID 220 (F): -0.429 0.038 ----- 0.178 0.562 -0.125 RESID 221 (W): -2.124 0.146 ----- -1.278 0.358 0.321 RESID 222 (S): -0.922 0.779 ----- -2.784 0.547 0.854 RESID 223 (N): 5.713 0.469 ----- -3.270 -0.486 0.676 RESID 224 (N): ----- -0.439 ----- -1.929 -4.608 ----- RESID 225 (N): -1.260 -0.328 ----- -0.175 -1.386 0.371 RESID 226 (G): -4.248 ----- ----- -0.026 ----- -1.058 RESID 227 (T): -2.828 -0.352 ----- 0.725 -0.327 -0.355 RESID 228 (N): ----- -0.563 ----- 0.591 -2.808 ----- RESID 229 (Y): 2.986 0.298 ----- 2.626 -1.261 -0.358 RESID 230 (T): -0.761 0.000 ----- 0.315 0.472 -0.105 RESID 231 (L): -0.911 0.050 ----- -1.080 0.105 1.119 RESID 232 (V): 2.661 0.284 ----- 0.049 1.417 0.026 RESID 233 (C): -0.821 0.875 ----- -2.734 1.931 -0.043 RESID 234 (Q): 3.878 0.676 ----- -0.131 1.327 1.372 RESID 235 (K): -0.078 -0.716 ----- 0.859 -0.406 0.432 RESID 236 (K): 4.371 0.056 ----- -1.493 1.425 -0.076 DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 127 Average Difference: 0.026 +/- 3.297 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 130 Average Difference: -0.019 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 136 Average Difference: 0.031 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.632 ppm Count: 130 Average Difference: -0.298 +/- 1.611 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 127 Average Difference: -0.144 +/- 0.645 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.530 -0.125 RESID 101 (M): CA 55.657 55.657 53.834 1.823 RESID 101 (M): CB 32.655 32.655 34.346 -1.691 RESID 102 (Q): N 122.307 122.307 120.809 1.498 RESID 102 (Q): HA 4.371 4.371 4.436 -0.065 RESID 102 (Q): CA 55.931 55.931 55.068 0.863 RESID 102 (Q): CB 29.369 29.369 28.078 1.291 RESID 102 (Q): H 8.489 8.489 8.471 0.018 RESID 103 (T): N 116.150 116.150 117.827 -1.677 RESID 103 (T): HA 4.296 4.296 4.461 -0.165 RESID 103 (T): CA 61.955 61.955 61.316 0.639 RESID 103 (T): CB 69.897 69.897 71.006 -1.109 RESID 103 (T): H 8.182 8.182 8.196 -0.014 RESID 104 (E): N 123.445 123.445 122.324 1.121 RESID 104 (E): HA 4.281 4.281 4.194 0.087 RESID 104 (E): CA 56.205 56.205 56.533 -0.328 RESID 104 (E): CB 30.464 30.464 29.729 0.735 RESID 104 (E): H 8.423 8.423 8.541 -0.118 RESID 105 (E): N 122.562 122.562 124.254 -1.692 RESID 105 (E): HA 4.351 4.351 4.418 -0.067 RESID 105 (E): CA 55.931 55.931 54.713 1.218 RESID 105 (E): CB 32.107 32.107 33.579 -1.472 RESID 105 (E): H 8.340 8.340 8.254 0.086 RESID 106 (Y): N 120.557 120.557 123.570 -3.013 RESID 106 (Y): HA 5.020 5.020 4.608 0.412 RESID 106 (Y): CA 57.300 57.300 56.569 0.731 RESID 106 (Y): CB 41.692 41.692 38.242 3.450 RESID 106 (Y): H 8.287 8.287 8.556 -0.269 RESID 107 (V): N 117.827 117.827 117.043 0.784 RESID 107 (V): HA 4.613 4.613 4.180 0.433 RESID 107 (V): CA 59.491 59.491 59.362 0.129 RESID 107 (V): CB 35.393 35.393 35.562 -0.168 RESID 107 (V): H 9.187 9.187 7.897 1.290 RESID 108 (L): N 122.337 122.337 122.654 -0.317 RESID 108 (L): HA 5.007 5.007 4.998 0.009 RESID 108 (L): CA 53.193 53.193 53.507 -0.313 RESID 108 (L): CB 43.882 43.882 44.431 -0.549 RESID 108 (L): H 8.287 8.287 7.846 0.441 RESID 109 (S): N 118.013 118.013 120.946 -2.933 RESID 109 (S): HA 4.851 4.851 4.752 0.099 RESID 109 (S): CA 54.562 54.562 55.558 -0.996 RESID 109 (S): CB 64.420 64.420 63.205 1.215 RESID 109 (S): H 8.974 8.974 8.423 0.551 RESID 110 (P): HA 4.643 4.643 4.621 0.022 RESID 110 (P): CA 55.902 55.902 61.435 -5.534 RESID 110 (P): CB 30.672 30.672 32.719 -2.047 RESID 111 (L): N 122.242 122.242 120.844 1.398 RESID 111 (L): HA 4.664 4.664 4.599 0.065 RESID 111 (L): CA 53.193 53.193 54.477 -1.284 RESID 111 (L): CB 40.870 40.870 41.717 -0.847 RESID 111 (L): H 8.460 8.460 8.596 -0.136 RESID 112 (F): N 114.591 114.591 113.833 0.758 RESID 112 (F): HA 4.976 4.976 4.798 0.178 RESID 112 (F): CA 54.288 54.288 55.511 -1.223 RESID 112 (F): CB 40.596 40.596 40.860 -0.264 RESID 112 (F): H 6.530 6.530 6.846 -0.316 RESID 113 (D): N 120.637 120.637 121.365 -0.728 RESID 113 (D): HA 4.982 4.982 4.932 0.050 RESID 113 (D): CA 52.919 52.919 54.034 -1.115 RESID 113 (D): CB 43.335 43.335 42.793 0.542 RESID 113 (D): H 8.851 8.851 8.679 0.172 RESID 114 (L): N 122.704 122.704 122.500 0.204 RESID 114 (L): HA 4.831 4.831 4.918 -0.087 RESID 114 (L): CA 52.919 52.919 51.413 1.506 RESID 114 (L): CB 41.144 41.144 43.862 -2.718 RESID 114 (L): H 8.588 8.588 8.405 0.183 RESID 115 (P): HA 4.447 4.447 4.515 -0.068 RESID 115 (P): CA 63.598 63.598 63.065 0.533 RESID 115 (P): CB 31.560 31.560 31.519 0.041 RESID 116 (A): N 126.266 126.266 127.007 -0.741 RESID 116 (A): HA 4.224 4.224 4.179 0.045 RESID 116 (A): CA 53.740 53.740 53.727 0.013 RESID 116 (A): CB 19.511 19.511 19.204 0.307 RESID 116 (A): H 9.280 9.280 8.327 0.953 RESID 117 (S): N 108.944 108.944 111.551 -2.607 RESID 117 (S): HA 4.727 4.727 4.671 0.056 RESID 117 (S): CA 56.205 56.205 57.568 -1.363 RESID 117 (S): CB 66.611 66.611 64.816 1.795 RESID 117 (S): H 7.564 7.564 7.473 0.091 RESID 118 (K): N 123.715 123.715 122.584 1.131 RESID 118 (K): HA 4.020 4.020 4.159 -0.139 RESID 118 (K): CA 59.217 59.217 58.649 0.568 RESID 118 (K): CB 31.560 31.560 32.460 -0.900 RESID 118 (K): H 9.075 9.075 8.682 0.393 RESID 119 (E): N 119.273 119.273 120.013 -0.740 RESID 119 (E): HA 3.936 3.936 4.059 -0.123 RESID 119 (E): CA 60.586 60.586 60.390 0.196 RESID 119 (E): CB 28.821 28.821 29.255 -0.434 RESID 119 (E): H 8.670 8.670 8.746 -0.076 RESID 120 (D): N 120.773 120.773 118.551 2.222 RESID 120 (D): HA 4.418 4.418 4.395 0.023 RESID 120 (D): CA 57.300 57.300 57.153 0.147 RESID 120 (D): CB 41.418 41.418 40.169 1.250 RESID 120 (D): H 7.834 7.834 8.572 -0.738 RESID 121 (L): N 120.542 120.542 122.143 -1.601 RESID 121 (L): HA 3.853 3.853 4.107 -0.254 RESID 121 (L): CA 58.943 58.943 57.666 1.277 RESID 121 (L): CB 41.418 41.418 42.132 -0.714 RESID 121 (L): H 7.891 7.891 7.892 -0.001 RESID 122 (M): N 115.657 115.657 116.267 -0.610 RESID 122 (M): HA 4.259 4.259 4.044 0.215 RESID 122 (M): CA 56.753 56.753 57.356 -0.603 RESID 122 (M): CB 29.917 29.917 31.456 -1.540 RESID 122 (M): H 8.551 8.551 8.354 0.197 RESID 123 (Q): N 119.199 119.199 115.387 3.812 RESID 123 (Q): HA 4.080 4.080 4.080 0.000 RESID 123 (Q): CA 59.217 59.217 58.274 0.943 RESID 123 (Q): CB 28.274 28.274 28.324 -0.050 RESID 123 (Q): H 7.942 7.942 8.068 -0.126 RESID 124 (Q): N 118.714 118.714 117.563 1.151 RESID 124 (Q): HA 4.203 4.203 4.330 -0.127 RESID 124 (Q): CA 58.943 58.943 57.178 1.765 RESID 124 (Q): CB 29.095 29.095 29.108 -0.013 RESID 124 (Q): H 7.905 7.905 7.761 0.144 RESID 125 (L): N 122.726 122.726 120.920 1.806 RESID 125 (L): HA 3.659 3.659 4.209 -0.550 RESID 125 (L): CA 57.574 57.574 55.249 2.325 RESID 125 (L): CB 42.513 42.513 41.698 0.815 RESID 125 (L): H 9.034 9.034 8.075 0.959 RESID 126 (Q): N 114.405 114.405 117.157 -2.752 RESID 126 (Q): HA 3.841 3.841 4.212 -0.371 RESID 126 (Q): CA 58.396 58.396 57.314 1.082 RESID 126 (Q): CB 28.000 28.000 28.719 -0.719 RESID 126 (Q): H 7.437 7.437 7.587 -0.150 RESID 127 (V): N 115.174 115.174 116.934 -1.760 RESID 127 (V): HA 3.960 3.960 4.241 -0.281 RESID 127 (V): CA 64.146 64.146 63.302 0.844 RESID 127 (V): CB 33.203 33.203 33.368 -0.165 RESID 127 (V): H 7.056 7.056 7.790 -0.734 RESID 128 (Q): N 116.167 116.167 117.845 -1.678 RESID 128 (Q): HA 4.355 4.355 4.631 -0.276 RESID 128 (Q): CA 57.574 57.574 54.066 3.508 RESID 128 (Q): CB 30.738 30.738 26.470 4.268 RESID 128 (Q): H 8.323 8.323 8.036 0.287 RESID 129 (K): N 113.827 113.827 120.532 -6.705 RESID 129 (K): HA 3.646 3.646 3.941 -0.295 RESID 129 (K): CA 60.586 60.586 58.757 1.829 RESID 129 (K): CB 30.191 30.191 31.462 -1.271 RESID 129 (K): H 8.621 8.621 7.516 1.105 RESID 130 (A): N 120.394 120.394 120.180 0.214 RESID 130 (A): HA 4.976 4.976 4.941 0.035 RESID 130 (A): CA 51.002 51.002 50.300 0.702 RESID 130 (A): CB 22.249 22.249 19.567 2.682 RESID 130 (A): H 7.891 7.891 7.460 0.431 RESID 131 (M): N 117.794 117.794 120.644 -2.850 RESID 131 (M): HA 4.578 4.578 5.333 -0.755 RESID 131 (M): CA 54.836 54.836 53.829 1.007 RESID 131 (M): CB 38.132 38.132 37.480 0.652 RESID 131 (M): H 8.715 8.715 8.864 -0.149 RESID 132 (L): N 123.183 123.183 122.119 1.064 RESID 132 (L): HA 4.171 4.171 4.439 -0.268 RESID 132 (L): CA 55.931 55.931 55.873 0.058 RESID 132 (L): CB 43.335 43.335 42.684 0.651 RESID 132 (L): H 6.916 6.916 8.621 -1.705 RESID 133 (E): N 128.994 128.994 126.969 2.025 RESID 133 (E): HA 4.395 4.395 4.458 -0.063 RESID 133 (E): CA 57.026 57.026 57.561 -0.535 RESID 133 (E): CB 32.381 32.381 31.424 0.957 RESID 133 (E): H 9.586 9.586 9.439 0.147 RESID 134 (S): N 110.557 110.557 113.407 -2.850 RESID 134 (S): HA 4.768 4.768 4.820 -0.052 RESID 134 (S): CA 57.300 57.300 57.686 -0.386 RESID 134 (S): CB 65.241 65.241 66.592 -1.351 RESID 134 (S): H 7.782 7.782 7.690 0.092 RESID 135 (T): N 110.147 110.147 114.273 -4.126 RESID 135 (T): HA 5.054 5.054 4.910 0.144 RESID 135 (T): CA 59.217 59.217 60.210 -0.993 RESID 135 (T): CB 72.909 72.909 70.460 2.449 RESID 135 (T): H 8.304 8.304 8.495 -0.191 RESID 136 (E): N 120.953 120.953 121.168 -0.215 RESID 136 (E): HA 4.524 4.524 5.104 -0.580 RESID 136 (E): CA 55.110 55.110 54.459 0.651 RESID 136 (E): CB 33.203 33.203 33.334 -0.131 RESID 136 (E): H 8.648 8.648 9.087 -0.439 RESID 137 (Y): N 126.389 126.389 118.387 8.002 RESID 137 (Y): HA 4.706 4.706 4.700 0.006 RESID 137 (Y): CA 57.848 57.848 55.957 1.891 RESID 137 (Y): CB 38.406 38.406 40.276 -1.870 RESID 137 (Y): H 8.889 8.889 7.917 0.972 RESID 138 (V): N 127.128 127.128 121.976 5.152 RESID 138 (V): HA 4.273 4.273 4.300 -0.027 RESID 138 (V): CA 60.586 60.586 59.759 0.827 RESID 138 (V): CB 32.655 32.655 31.968 0.687 RESID 138 (V): H 7.828 7.828 8.526 -0.698 RESID 139 (P): HA 4.410 4.410 4.245 0.165 RESID 139 (P): CA 63.872 63.872 63.915 -0.043 RESID 139 (P): CB 32.107 32.107 30.831 1.276 RESID 140 (G): N 111.669 111.669 113.396 -1.727 RESID 140 (G): CA 46.073 46.073 45.283 0.790 RESID 140 (G): H 8.869 8.869 8.424 0.445 RESID 141 (S): N 113.461 113.461 115.235 -1.774 RESID 141 (S): HA 4.854 4.854 4.766 0.088 RESID 141 (S): CA 57.300 57.300 57.332 -0.032 RESID 141 (S): CB 65.789 65.789 65.523 0.266 RESID 141 (S): H 7.852 7.852 8.005 -0.153 RESID 142 (T): N 117.213 117.213 120.115 -2.902 RESID 142 (T): HA 4.424 4.424 4.083 0.341 RESID 142 (T): CA 60.586 60.586 62.145 -1.560 RESID 142 (T): CB 66.884 66.884 67.766 -0.882 RESID 142 (T): H 8.722 8.722 8.448 0.274 RESID 143 (S): N 114.963 114.963 115.152 -0.189 RESID 143 (S): HA 5.512 5.512 4.917 0.595 RESID 143 (S): CA 56.753 56.753 57.001 -0.248 RESID 143 (S): CB 66.337 66.337 66.288 0.049 RESID 143 (S): H 7.856 7.856 7.957 -0.101 RESID 144 (M): N 123.663 123.663 120.745 2.918 RESID 144 (M): HA 4.811 4.811 4.722 0.089 RESID 144 (M): CA 54.014 54.014 55.153 -1.139 RESID 144 (M): CB 37.036 37.036 35.505 1.531 RESID 144 (M): H 9.000 9.000 8.257 0.743 RESID 145 (K): N 125.649 125.649 123.404 2.245 RESID 145 (K): HA 4.735 4.735 5.080 -0.345 RESID 145 (K): CA 54.288 54.288 54.316 -0.029 RESID 145 (K): CB 34.846 34.846 36.399 -1.553 RESID 145 (K): H 8.782 8.782 9.192 -0.410 RESID 146 (G): N 111.190 111.190 112.262 -1.072 RESID 146 (G): CA 43.882 43.882 43.747 0.135 RESID 146 (G): H 7.960 7.960 8.292 -0.332 RESID 147 (I): N 119.909 119.909 123.706 -3.797 RESID 147 (I): HA 4.841 4.841 5.236 -0.395 RESID 147 (I): CA 58.396 58.396 59.040 -0.644 RESID 147 (I): CB 38.132 38.132 40.215 -2.083 RESID 147 (I): H 8.070 8.070 8.431 -0.361 RESID 148 (I): N 129.024 129.024 128.446 0.578 RESID 148 (I): HA 4.521 4.521 4.684 -0.163 RESID 148 (I): CA 59.217 59.217 60.160 -0.943 RESID 148 (I): CB 41.965 41.965 40.656 1.309 RESID 148 (I): H 9.848 9.848 9.469 0.379 RESID 149 (R): N 128.476 128.476 128.562 -0.086 RESID 149 (R): HA 5.242 5.242 5.128 0.114 RESID 149 (R): CA 53.193 53.193 54.310 -1.117 RESID 149 (R): CB 31.286 31.286 31.274 0.012 RESID 149 (R): H 8.847 8.847 9.061 -0.214 RESID 150 (V): N 117.388 117.388 122.218 -4.830 RESID 150 (V): HA 5.157 5.157 5.166 -0.009 RESID 150 (V): CA 57.574 57.574 58.778 -1.204 RESID 150 (V): CB 34.024 34.024 34.919 -0.895 RESID 150 (V): H 8.866 8.866 9.167 -0.301 RESID 151 (L): N 121.468 121.468 124.928 -3.460 RESID 151 (L): HA 4.420 4.420 4.680 -0.260 RESID 151 (L): CA 54.288 54.288 53.171 1.117 RESID 151 (L): CB 44.430 44.430 42.360 2.070 RESID 151 (L): H 8.405 8.405 7.990 0.415 RESID 152 (N): N 127.400 127.400 124.409 2.991 RESID 152 (N): HA 4.682 4.682 4.768 -0.086 RESID 152 (N): CA 53.467 53.467 53.397 0.070 RESID 152 (N): CB 35.941 35.941 38.365 -2.424 RESID 152 (N): H 9.019 9.019 8.840 0.179 RESID 153 (I): N 119.199 119.199 118.716 0.483 RESID 153 (I): HA 4.302 4.302 4.575 -0.273 RESID 153 (I): CA 61.408 61.408 60.471 0.937 RESID 153 (I): CB 39.227 39.227 38.661 0.566 RESID 153 (I): H 7.922 7.922 7.869 0.053 RESID 154 (S): N 112.583 112.583 116.091 -3.508 RESID 154 (S): HA 4.535 4.535 4.667 -0.132 RESID 154 (S): CA 57.026 57.026 57.660 -0.634 RESID 154 (S): CB 65.515 65.515 65.359 0.157 RESID 154 (S): H 7.393 7.393 7.692 -0.299 RESID 155 (F): N 123.790 123.790 119.220 4.570 RESID 155 (F): HA 4.422 4.422 4.496 -0.074 RESID 155 (F): CA 60.312 60.312 58.750 1.562 RESID 155 (F): CB 38.953 38.953 38.937 0.016 RESID 155 (F): H 8.744 8.744 8.267 0.477 RESID 156 (E): N 119.425 119.425 121.463 -2.038 RESID 156 (E): HA 4.279 4.279 4.347 -0.068 RESID 156 (E): CA 56.479 56.479 55.776 0.702 RESID 156 (E): CB 29.917 29.917 28.297 1.619 RESID 156 (E): H 8.365 8.365 7.459 0.906 RESID 157 (K): N 122.539 122.539 122.506 0.033 RESID 157 (K): HA 4.912 4.912 4.862 0.050 RESID 157 (K): CA 55.657 55.657 54.481 1.176 RESID 157 (K): CB 37.036 37.036 34.685 2.351 RESID 157 (K): H 8.172 8.172 7.978 0.194 RESID 158 (L): N 122.891 122.891 126.998 -4.107 RESID 158 (L): HA 4.380 4.380 4.653 -0.273 RESID 158 (L): CA 54.836 54.836 53.792 1.044 RESID 158 (L): CB 46.347 46.347 44.862 1.485 RESID 158 (L): H 8.542 8.542 8.953 -0.411 RESID 159 (V): N 123.985 123.985 124.943 -0.958 RESID 159 (V): HA 4.426 4.426 4.316 0.110 RESID 159 (V): CA 61.134 61.134 61.560 -0.426 RESID 159 (V): CB 33.477 33.477 31.488 1.989 RESID 159 (V): H 8.722 8.722 8.595 0.127 RESID 160 (Y): N 123.086 123.086 128.243 -5.157 RESID 160 (Y): HA 5.334 5.334 5.183 0.151 RESID 160 (Y): CA 55.383 55.383 56.890 -1.507 RESID 160 (Y): CB 42.239 42.239 41.912 0.327 RESID 160 (Y): H 9.036 9.036 9.169 -0.133 RESID 161 (V): N 121.753 121.753 123.596 -1.843 RESID 161 (V): HA 4.394 4.394 4.912 -0.518 RESID 161 (V): CA 61.408 61.408 60.847 0.561 RESID 161 (V): CB 32.929 32.929 32.574 0.355 RESID 161 (V): H 9.291 9.291 9.382 -0.091 RESID 162 (R): N 129.832 129.832 127.435 2.397 RESID 162 (R): HA 5.475 5.475 5.102 0.373 RESID 162 (R): CA 55.110 55.110 55.330 -0.220 RESID 162 (R): CB 31.286 31.286 33.108 -1.822 RESID 162 (R): H 8.857 8.857 9.518 -0.661 RESID 163 (M): N 125.116 125.116 121.647 3.469 RESID 163 (M): HA 5.978 5.978 5.672 0.306 RESID 163 (M): CA 53.193 53.193 53.199 -0.006 RESID 163 (M): CB 38.406 38.406 36.200 2.206 RESID 163 (M): H 9.483 9.483 8.673 0.810 RESID 164 (S): N 112.107 112.107 113.787 -1.680 RESID 164 (S): HA 4.554 4.554 4.519 0.035 RESID 164 (S): CA 57.026 57.026 57.812 -0.786 RESID 164 (S): CB 64.146 64.146 64.711 -0.565 RESID 164 (S): H 8.636 8.636 8.467 0.169 RESID 165 (L): N 128.731 128.731 126.276 2.455 RESID 165 (L): HA 4.874 4.874 4.653 0.221 RESID 165 (L): CA 54.288 54.288 54.836 -0.548 RESID 165 (L): CB 42.513 42.513 42.045 0.468 RESID 165 (L): H 9.082 9.082 8.702 0.380 RESID 166 (D): N 121.872 121.872 118.045 3.827 RESID 166 (D): HA 4.750 4.750 4.630 0.120 RESID 166 (D): CA 52.097 52.097 52.444 -0.347 RESID 166 (D): CB 40.049 40.049 43.782 -3.733 RESID 166 (D): H 8.276 8.276 7.029 1.247 RESID 167 (D): N 118.123 118.123 118.848 -0.725 RESID 167 (D): HA 4.136 4.136 4.565 -0.429 RESID 167 (D): CA 56.205 56.205 55.814 0.391 RESID 167 (D): CB 38.679 38.679 40.968 -2.289 RESID 167 (D): H 8.908 8.908 8.697 0.211 RESID 168 (W): N 108.312 108.312 114.849 -6.537 RESID 168 (W): HA 3.802 3.802 4.378 -0.576 RESID 168 (W): CA 58.669 58.669 57.299 1.370 RESID 168 (W): CB 24.166 24.166 26.319 -2.152 RESID 168 (W): H 8.260 8.260 8.030 0.230 RESID 169 (Q): N 123.579 123.579 116.612 6.967 RESID 169 (Q): HA 4.101 4.101 4.421 -0.320 RESID 169 (Q): CA 59.491 59.491 57.334 2.157 RESID 169 (Q): CB 28.548 28.548 29.508 -0.959 RESID 169 (Q): H 7.656 7.656 9.120 -1.464 RESID 170 (T): N 113.203 113.203 114.534 -1.331 RESID 170 (T): HA 4.487 4.487 4.531 -0.044 RESID 170 (T): CA 60.860 60.860 60.186 0.674 RESID 170 (T): CB 72.909 72.909 70.044 2.865 RESID 170 (T): H 9.892 9.892 7.479 2.413 RESID 171 (H): N 113.176 113.176 121.920 -8.744 RESID 171 (H): HA 5.393 5.393 5.540 -0.147 RESID 171 (H): CA 55.383 55.383 54.153 1.230 RESID 171 (H): CB 33.203 33.203 32.089 1.114 RESID 171 (H): H 7.870 7.870 7.959 -0.089 RESID 172 (Y): N 118.397 118.397 122.536 -4.139 RESID 172 (Y): HA 4.750 4.750 4.753 -0.003 RESID 172 (Y): CA 57.300 57.300 54.730 2.571 RESID 172 (Y): CB 41.692 41.692 37.509 4.183 RESID 172 (Y): H 9.040 9.040 8.479 0.561 RESID 173 (D): N 124.367 124.367 120.996 3.371 RESID 173 (D): HA 5.653 5.653 4.763 0.890 RESID 173 (D): CA 53.467 53.467 55.194 -1.727 RESID 173 (D): CB 41.965 41.965 39.768 2.197 RESID 173 (D): H 8.454 8.454 8.275 0.179 RESID 174 (I): N 125.740 125.740 123.710 2.030 RESID 174 (I): HA 4.227 4.227 4.143 0.084 RESID 174 (I): CA 60.586 60.586 60.652 -0.066 RESID 174 (I): CB 41.144 41.144 39.515 1.629 RESID 174 (I): H 9.567 9.567 8.933 0.634 RESID 175 (L): N 129.668 129.668 129.422 0.246 RESID 175 (L): HA 4.195 4.195 3.815 0.380 RESID 175 (L): CA 55.110 55.110 53.624 1.486 RESID 175 (L): CB 42.239 42.239 42.624 -0.385 RESID 175 (L): H 8.662 8.662 8.474 0.188 RESID 176 (A): N 132.270 132.270 130.313 1.957 RESID 176 (A): HA 4.711 4.711 4.318 0.393 RESID 176 (A): CA 51.550 51.550 51.903 -0.353 RESID 176 (A): CB 19.785 19.785 20.314 -0.529 RESID 176 (A): H 8.921 8.921 8.742 0.179 RESID 177 (E): N 120.299 120.299 121.763 -1.464 RESID 177 (E): HA 4.754 4.754 4.497 0.257 RESID 177 (E): CA 54.836 54.836 54.795 0.041 RESID 177 (E): CB 32.655 32.655 30.707 1.948 RESID 177 (E): H 9.131 9.131 8.657 0.474 RESID 178 (Y): N 127.129 127.129 126.400 0.729 RESID 178 (Y): HA 3.272 3.272 3.326 -0.054 RESID 178 (Y): CA 58.396 58.396 58.149 0.247 RESID 178 (Y): CB 38.132 38.132 38.571 -0.439 RESID 178 (Y): H 9.078 9.078 8.646 0.432 RESID 179 (V): N 132.469 132.469 129.310 3.159 RESID 179 (V): HA 3.935 3.935 4.058 -0.123 RESID 179 (V): CA 59.765 59.765 59.416 0.349 RESID 179 (V): CB 31.012 31.012 31.594 -0.582 RESID 179 (V): H 7.741 7.741 8.255 -0.514 RESID 180 (P): HA 3.996 3.996 4.266 -0.270 RESID 180 (P): CA 63.598 63.598 64.178 -0.580 RESID 180 (P): CB 32.107 32.107 31.565 0.542 RESID 181 (N): N 115.296 115.296 118.180 -2.884 RESID 181 (N): HA 4.488 4.488 4.557 -0.069 RESID 181 (N): CA 54.562 54.562 54.281 0.281 RESID 181 (N): CB 37.584 37.584 37.103 0.481 RESID 181 (N): H 8.698 8.698 8.862 -0.164 RESID 182 (S): N 112.170 112.170 113.869 -1.699 RESID 182 (S): HA 4.150 4.150 4.226 -0.076 RESID 182 (S): CA 59.491 59.491 60.179 -0.688 RESID 182 (S): CB 63.872 63.872 63.467 0.405 RESID 182 (S): H 7.754 7.754 7.952 -0.198 RESID 183 (C): N 124.382 124.382 122.809 1.573 RESID 183 (C): HA 5.252 5.252 4.960 0.292 RESID 183 (C): CA 59.217 59.217 60.179 -0.962 RESID 183 (C): CB 28.548 28.548 29.621 -1.073 RESID 183 (C): H 8.115 8.115 7.819 0.296 RESID 184 (D): N 130.284 130.284 127.534 2.750 RESID 184 (D): HA 4.894 4.894 4.826 0.068 RESID 184 (D): CA 52.371 52.371 53.055 -0.684 RESID 184 (D): CB 40.322 40.322 40.941 -0.619 RESID 184 (D): H 8.748 8.748 8.451 0.297 RESID 185 (G): N 113.783 113.783 112.835 0.948 RESID 185 (G): CA 45.799 45.799 46.834 -1.035 RESID 185 (G): H 8.727 8.727 8.233 0.494 RESID 186 (E): N 120.957 120.957 119.757 1.200 RESID 186 (E): HA 4.417 4.417 4.482 -0.065 RESID 186 (E): CA 58.122 58.122 57.462 0.660 RESID 186 (E): CB 31.834 31.834 31.801 0.033 RESID 186 (E): H 8.075 8.075 8.072 0.003 RESID 187 (T): N 111.439 111.439 109.872 1.567 RESID 187 (T): HA 5.408 5.408 5.122 0.286 RESID 187 (T): CA 59.765 59.765 60.190 -0.425 RESID 187 (T): CB 74.004 74.004 72.157 1.847 RESID 187 (T): H 8.859 8.859 7.551 1.308 RESID 188 (D): N 117.200 117.200 122.512 -5.312 RESID 188 (D): HA 4.929 4.929 5.220 -0.291 RESID 188 (D): CA 53.740 53.740 53.811 -0.071 RESID 188 (D): CB 47.442 47.442 44.557 2.885 RESID 188 (D): H 8.265 8.265 9.107 -0.842 RESID 189 (Q): N 114.492 114.492 118.415 -3.923 RESID 189 (Q): HA 5.647 5.647 5.695 -0.048 RESID 189 (Q): CA 54.288 54.288 54.690 -0.402 RESID 189 (Q): CB 32.381 32.381 32.857 -0.476 RESID 189 (Q): H 8.130 8.130 8.309 -0.179 RESID 190 (F): N 118.210 118.210 122.416 -4.206 RESID 190 (F): HA 5.087 5.087 5.486 -0.399 RESID 190 (F): CA 55.931 55.931 55.716 0.215 RESID 190 (F): CB 44.156 44.156 43.592 0.564 RESID 190 (F): H 9.135 9.135 9.525 -0.390 RESID 191 (S): N 117.213 117.213 115.175 2.038 RESID 191 (S): HA 5.711 5.711 6.044 -0.333 RESID 191 (S): CA 56.205 56.205 56.454 -0.249 RESID 191 (S): CB 67.158 67.158 66.505 0.653 RESID 191 (S): H 10.154 10.154 9.252 0.902 RESID 192 (F): N 116.627 116.627 116.851 -0.224 RESID 192 (F): HA 5.079 5.079 5.055 0.024 RESID 192 (F): CA 56.205 56.205 56.263 -0.057 RESID 192 (F): CB 41.418 41.418 41.636 -0.218 RESID 192 (F): H 8.370 8.370 8.856 -0.486 RESID 193 (K): N 120.052 120.052 117.842 2.210 RESID 193 (K): HA 4.993 4.993 5.149 -0.156 RESID 193 (K): CA 54.836 54.836 54.321 0.515 RESID 193 (K): CB 36.215 36.215 36.174 0.041 RESID 193 (K): H 8.258 8.258 8.196 0.062 RESID 194 (I): N 122.112 122.112 119.239 2.873 RESID 194 (I): HA 4.297 4.297 4.705 -0.408 RESID 194 (I): CA 60.312 60.312 59.488 0.824 RESID 194 (I): CB 42.787 42.787 42.287 0.500 RESID 194 (I): H 8.506 8.506 8.324 0.182 RESID 195 (S): N 120.869 120.869 116.985 3.884 RESID 195 (S): HA 5.037 5.037 4.364 0.673 RESID 195 (S): CA 57.026 57.026 59.604 -2.578 RESID 195 (S): CB 65.241 65.241 63.032 2.209 RESID 195 (S): H 8.476 8.476 8.376 0.100 RESID 196 (L): N 124.651 124.651 117.916 6.735 RESID 196 (L): HA 4.727 4.727 4.208 0.519 RESID 196 (L): CA 54.014 54.014 56.164 -2.150 RESID 196 (L): CB 43.608 43.608 41.602 2.006 RESID 196 (L): H 8.235 8.235 8.211 0.024 RESID 197 (V): N 118.330 118.330 112.151 6.179 RESID 197 (V): HA 4.678 4.678 4.585 0.093 RESID 197 (V): CA 58.396 58.396 58.700 -0.304 RESID 197 (V): CB 32.107 32.107 31.726 0.381 RESID 197 (V): H 8.085 8.085 8.019 0.066 RESID 198 (P): HA 4.574 4.574 4.404 0.170 RESID 198 (P): CA 62.503 62.503 66.152 -3.649 RESID 198 (P): CB 32.381 32.381 29.479 2.902 RESID 199 (P): HA 4.463 4.463 4.195 0.268 RESID 199 (P): CA 63.872 63.872 65.047 -1.175 RESID 199 (P): CB 33.203 33.203 31.023 2.180 RESID 200 (Y): N 123.827 123.827 115.072 8.755 RESID 200 (Y): HA 4.307 4.307 4.728 -0.421 RESID 200 (Y): CA 58.669 58.669 57.938 0.731 RESID 200 (Y): CB 38.406 38.406 39.526 -1.120 RESID 200 (Y): H 8.639 8.639 8.051 0.588 RESID 201 (Q): N 119.372 119.372 118.730 0.642 RESID 201 (Q): HA 3.944 3.944 4.485 -0.541 RESID 201 (Q): CA 54.836 54.836 56.001 -1.165 RESID 201 (Q): CB 28.000 28.000 30.303 -2.303 RESID 201 (Q): H 7.122 7.122 7.417 -0.295 RESID 202 (K): N 123.738 123.738 125.868 -2.130 RESID 202 (K): HA 4.135 4.135 4.538 -0.403 RESID 202 (K): CA 55.110 55.110 56.352 -1.242 RESID 202 (K): CB 34.298 34.298 32.630 1.668 RESID 202 (K): H 7.218 7.218 8.596 -1.378 RESID 203 (D): N 122.644 122.644 120.413 2.231 RESID 203 (D): HA 4.422 4.422 4.502 -0.080 RESID 203 (D): CA 56.205 56.205 55.251 0.954 RESID 203 (D): CB 41.692 41.692 41.127 0.565 RESID 203 (D): H 8.812 8.812 8.196 0.616 RESID 204 (G): N 114.956 114.956 104.406 10.550 RESID 204 (G): CA 45.525 45.525 44.720 0.805 RESID 204 (G): H 9.092 9.092 7.758 1.334 RESID 205 (S): N 117.200 117.200 117.834 -0.634 RESID 205 (S): HA 4.463 4.463 4.508 -0.045 RESID 205 (S): CA 59.765 59.765 58.479 1.286 RESID 205 (S): CB 64.146 64.146 64.561 -0.415 RESID 205 (S): H 7.865 7.865 8.412 -0.547 RESID 206 (K): N 122.239 122.239 120.874 1.365 RESID 206 (K): HA 5.315 5.315 4.321 0.994 RESID 206 (K): CA 55.110 55.110 56.935 -1.825 RESID 206 (K): CB 35.393 35.393 30.637 4.756 RESID 206 (K): H 8.603 8.603 8.216 0.387 RESID 207 (V): N 121.460 121.460 120.926 0.534 RESID 207 (V): HA 4.541 4.541 4.500 0.041 RESID 207 (V): CA 60.586 60.586 59.492 1.095 RESID 207 (V): CB 35.120 35.120 35.207 -0.087 RESID 207 (V): H 8.955 8.955 7.900 1.055 RESID 208 (E): N 124.434 124.434 126.863 -2.429 RESID 208 (E): HA 5.900 5.900 5.831 0.069 RESID 208 (E): CA 54.288 54.288 54.037 0.251 RESID 208 (E): CB 35.120 35.120 33.054 2.066 RESID 208 (E): H 8.220 8.220 8.703 -0.483 RESID 209 (F): N 115.263 115.263 119.822 -4.559 RESID 209 (F): HA 6.474 6.474 6.157 0.317 RESID 209 (F): CA 56.205 56.205 55.716 0.489 RESID 209 (F): CB 42.513 42.513 43.300 -0.787 RESID 209 (F): H 9.581 9.581 8.122 1.459 RESID 210 (C): N 115.055 115.055 117.147 -2.092 RESID 210 (C): HA 5.133 5.133 4.886 0.247 RESID 210 (C): CA 55.931 55.931 56.298 -0.367 RESID 210 (C): CB 30.738 30.738 31.793 -1.055 RESID 210 (C): H 9.632 9.632 9.467 0.165 RESID 211 (I): N 120.292 120.292 121.950 -1.658 RESID 211 (I): HA 4.826 4.826 5.014 -0.188 RESID 211 (I): CA 60.860 60.860 60.350 0.510 RESID 211 (I): CB 41.418 41.418 40.166 1.252 RESID 211 (I): H 9.042 9.042 8.988 0.054 RESID 212 (R): N 128.279 128.279 128.116 0.163 RESID 212 (R): HA 4.210 4.210 3.593 0.617 RESID 212 (R): CA 54.562 54.562 54.454 0.108 RESID 212 (R): CB 32.929 32.929 30.645 2.284 RESID 212 (R): H 9.115 9.115 9.104 0.011 RESID 213 (Y): N 129.561 129.561 130.454 -0.893 RESID 213 (Y): HA 5.469 5.469 5.398 0.071 RESID 213 (Y): CA 52.645 52.645 54.285 -1.640 RESID 213 (Y): CB 39.501 39.501 38.958 0.543 RESID 213 (Y): H 9.255 9.255 9.032 0.223 RESID 214 (E): N 127.490 127.490 129.518 -2.028 RESID 214 (E): HA 4.528 4.528 4.288 0.240 RESID 214 (E): CA 55.931 55.931 56.059 -0.128 RESID 214 (E): CB 30.738 30.738 30.380 0.358 RESID 214 (E): H 9.442 9.442 8.629 0.813 RESID 215 (T): N 112.986 112.986 117.281 -4.295 RESID 215 (T): HA 5.064 5.064 5.263 -0.199 RESID 215 (T): CA 59.765 59.765 58.965 0.800 RESID 215 (T): CB 73.183 73.183 71.695 1.488 RESID 215 (T): H 7.566 7.566 8.629 -1.063 RESID 216 (S): N 113.374 113.374 115.930 -2.556 RESID 216 (S): HA 4.360 4.360 4.364 -0.004 RESID 216 (S): CA 60.039 60.039 60.687 -0.648 RESID 216 (S): CB 62.777 62.777 62.700 0.077 RESID 216 (S): H 8.069 8.069 8.575 -0.506 RESID 217 (V): N 112.866 112.866 115.359 -2.493 RESID 217 (V): HA 4.534 4.534 4.493 0.041 RESID 217 (V): CA 60.586 60.586 60.982 -0.396 RESID 217 (V): CB 31.286 31.286 31.788 -0.502 RESID 217 (V): H 7.965 7.965 7.233 0.732 RESID 218 (G): N 109.366 109.366 108.797 0.569 RESID 218 (G): CA 44.430 44.430 44.292 0.138 RESID 218 (G): H 6.900 6.900 7.401 -0.501 RESID 219 (T): N 119.025 119.025 117.266 1.759 RESID 219 (T): HA 4.779 4.779 5.079 -0.300 RESID 219 (T): CA 61.682 61.682 62.088 -0.406 RESID 219 (T): CB 69.897 69.897 69.512 0.385 RESID 219 (T): H 8.128 8.128 7.960 0.168 RESID 220 (F): N 127.441 127.441 127.590 -0.149 RESID 220 (F): HA 4.859 4.859 4.791 0.068 RESID 220 (F): CA 56.753 56.753 56.828 -0.075 RESID 220 (F): CB 41.418 41.418 40.764 0.654 RESID 220 (F): H 9.157 9.157 9.246 -0.089 RESID 221 (W): N 123.708 123.708 126.337 -2.629 RESID 221 (W): HA 5.606 5.606 5.449 0.157 RESID 221 (W): CA 55.931 55.931 56.324 -0.393 RESID 221 (W): CB 31.012 31.012 30.701 0.311 RESID 221 (W): H 9.078 9.078 8.823 0.255 RESID 222 (S): N 118.923 118.923 119.476 -0.553 RESID 222 (S): HA 5.132 5.132 4.557 0.575 RESID 222 (S): CA 57.026 57.026 57.988 -0.962 RESID 222 (S): CB 64.968 64.968 62.846 2.122 RESID 222 (S): H 9.642 9.642 8.642 1.000 RESID 223 (N): N 124.936 124.936 124.639 0.297 RESID 223 (N): HA 4.670 4.670 4.577 0.093 RESID 223 (N): CA 51.550 51.550 52.478 -0.928 RESID 223 (N): CB 37.858 37.858 41.668 -3.810 RESID 223 (N): H 9.004 9.004 8.204 0.800 RESID 224 (N): HA 4.190 4.190 4.754 -0.564 RESID 224 (N): CA 52.371 52.371 51.821 0.550 RESID 224 (N): CB 35.667 35.667 39.952 -4.285 RESID 225 (N): N 115.920 115.920 118.538 -2.618 RESID 225 (N): HA 4.327 4.327 4.515 -0.188 RESID 225 (N): CA 54.288 54.288 53.357 0.931 RESID 225 (N): CB 37.310 37.310 37.065 0.245 RESID 225 (N): H 8.768 8.768 8.502 0.266 RESID 226 (G): N 104.550 104.550 111.697 -7.147 RESID 226 (G): CA 45.251 45.251 44.937 0.314 RESID 226 (G): H 7.444 7.444 8.390 -0.946 RESID 227 (T): N 111.964 111.964 114.270 -2.306 RESID 227 (T): HA 4.298 4.298 4.682 -0.384 RESID 227 (T): CA 61.682 61.682 59.783 1.899 RESID 227 (T): CB 70.444 70.444 70.121 0.323 RESID 227 (T): H 7.176 7.176 7.409 -0.233 RESID 228 (N): HA 4.015 4.015 4.489 -0.474 RESID 228 (N): CA 55.110 55.110 54.892 0.218 RESID 228 (N): CB 38.406 38.406 39.508 -1.102 RESID 229 (Y): N 119.605 119.605 116.611 2.994 RESID 229 (Y): HA 3.896 3.896 4.146 -0.250 RESID 229 (Y): CA 58.669 58.669 56.365 2.304 RESID 229 (Y): CB 37.036 37.036 38.545 -1.509 RESID 229 (Y): H 8.355 8.355 7.575 0.780 RESID 230 (T): N 118.972 118.972 120.690 -1.718 RESID 230 (T): HA 5.558 5.558 5.160 0.398 RESID 230 (T): CA 62.503 62.503 62.478 0.025 RESID 230 (T): CB 70.444 70.444 70.203 0.241 RESID 230 (T): H 8.069 8.069 8.430 -0.361 RESID 231 (L): N 125.108 125.108 126.616 -1.508 RESID 231 (L): HA 5.262 5.262 5.066 0.196 RESID 231 (L): CA 53.193 53.193 54.207 -1.014 RESID 231 (L): CB 46.347 46.347 45.584 0.763 RESID 231 (L): H 9.366 9.366 8.600 0.766 RESID 232 (V): N 118.868 118.868 118.713 0.155 RESID 232 (V): HA 4.981 4.981 4.492 0.489 RESID 232 (V): CA 59.491 59.491 60.121 -0.630 RESID 232 (V): CB 35.120 35.120 31.157 3.963 RESID 232 (V): H 9.057 9.057 8.651 0.406 RESID 233 (C): N 127.646 127.646 127.740 -0.094 RESID 233 (C): HA 5.037 5.037 4.328 0.709 RESID 233 (C): CA 58.122 58.122 60.680 -2.558 RESID 233 (C): CB 27.452 27.452 25.358 2.094 RESID 233 (C): H 8.975 8.975 8.978 -0.003 RESID 234 (Q): N 127.581 127.581 121.224 6.357 RESID 234 (Q): HA 5.188 5.188 4.690 0.498 RESID 234 (Q): CA 54.014 54.014 54.071 -0.057 RESID 234 (Q): CB 32.655 32.655 31.898 0.756 RESID 234 (Q): H 9.224 9.224 8.194 1.030 RESID 235 (K): N 124.479 124.479 122.377 2.102 RESID 235 (K): HA 4.030 4.030 4.796 -0.766 RESID 235 (K): CA 56.753 56.753 55.407 1.346 RESID 235 (K): CB 33.203 33.203 34.147 -0.944 RESID 235 (K): H 8.909 8.909 8.587 0.322 RESID 236 (K): N 127.561 127.561 122.562 4.999 RESID 236 (K): HA 4.066 4.066 4.139 -0.073 RESID 236 (K): CA 56.752 56.752 58.220 -1.468 RESID 236 (K): CB 33.395 33.395 32.998 0.397 RESID 236 (K): H 8.419 8.419 8.511 -0.092 N HA C CA CB H RESID 102 (Q): 1.498 -0.065 ----- 0.863 1.291 0.018 RESID 103 (T): -1.677 -0.165 ----- 0.639 -1.109 -0.014 RESID 104 (E): 1.121 0.087 ----- -0.328 0.735 -0.118 RESID 105 (E): -1.692 -0.067 ----- 1.218 -1.472 0.086 RESID 106 (Y): -3.013 0.412 ----- 0.731 3.450 -0.269 RESID 107 (V): 0.784 0.433 ----- 0.129 -0.168 1.290 RESID 108 (L): -0.317 0.009 ----- -0.313 -0.549 0.441 RESID 109 (S): -2.933 0.099 ----- -0.996 1.215 0.551 RESID 110 (P): ----- 0.022 ----- -5.534 -2.047 ----- RESID 111 (L): 1.398 0.065 ----- -1.284 -0.847 -0.136 RESID 112 (F): 0.758 0.178 ----- -1.223 -0.264 -0.316 RESID 113 (D): -0.728 0.050 ----- -1.115 0.542 0.172 RESID 114 (L): 0.204 -0.087 ----- 1.506 -2.718 0.183 RESID 115 (P): ----- -0.068 ----- 0.533 0.041 ----- RESID 116 (A): -0.741 0.045 ----- 0.013 0.307 0.953 RESID 117 (S): -2.607 0.056 ----- -1.363 1.795 0.091 RESID 118 (K): 1.131 -0.139 ----- 0.568 -0.900 0.393 RESID 119 (E): -0.740 -0.123 ----- 0.196 -0.434 -0.076 RESID 120 (D): 2.222 0.023 ----- 0.147 1.250 -0.738 RESID 121 (L): -1.601 -0.254 ----- 1.277 -0.714 -0.001 RESID 122 (M): -0.610 0.215 ----- -0.603 -1.540 0.197 RESID 123 (Q): 3.812 0.000 ----- 0.943 -0.050 -0.126 RESID 124 (Q): 1.151 -0.127 ----- 1.765 -0.013 0.144 RESID 125 (L): 1.806 -0.550 ----- 2.325 0.815 0.959 RESID 126 (Q): -2.752 -0.371 ----- 1.082 -0.719 -0.150 RESID 127 (V): -1.760 -0.281 ----- 0.844 -0.165 -0.734 RESID 128 (Q): -1.678 -0.276 ----- 3.508 4.268 0.287 RESID 129 (K): -6.705 -0.295 ----- 1.829 -1.271 1.105 RESID 130 (A): 0.214 0.035 ----- 0.702 2.682 0.431 RESID 131 (M): -2.850 -0.755 ----- 1.007 0.652 -0.149 RESID 132 (L): 1.064 -0.268 ----- 0.058 0.651 -1.705 RESID 133 (E): 2.025 -0.063 ----- -0.535 0.957 0.147 RESID 134 (S): -2.850 -0.052 ----- -0.386 -1.351 0.092 RESID 135 (T): -4.126 0.144 ----- -0.993 2.449 -0.191 RESID 136 (E): -0.215 -0.580 ----- 0.651 -0.131 -0.439 RESID 137 (Y): 8.002 0.006 ----- 1.891 -1.870 0.972 RESID 138 (V): 5.152 -0.027 ----- 0.827 0.687 -0.698 RESID 139 (P): ----- 0.165 ----- -0.043 1.276 ----- RESID 140 (G): -1.727 ----- ----- 0.790 ----- 0.445 RESID 141 (S): -1.774 0.088 ----- -0.032 0.266 -0.153 RESID 142 (T): -2.902 0.341 ----- -1.560 -0.882 0.274 RESID 143 (S): -0.189 0.595 ----- -0.248 0.049 -0.101 RESID 144 (M): 2.918 0.089 ----- -1.139 1.531 0.743 RESID 145 (K): 2.245 -0.345 ----- -0.029 -1.553 -0.410 RESID 146 (G): -1.072 ----- ----- 0.135 ----- -0.332 RESID 147 (I): -3.797 -0.395 ----- -0.644 -2.083 -0.361 RESID 148 (I): 0.578 -0.163 ----- -0.943 1.309 0.379 RESID 149 (R): -0.086 0.114 ----- -1.117 0.012 -0.214 RESID 150 (V): -4.830 -0.009 ----- -1.204 -0.895 -0.301 RESID 151 (L): -3.460 -0.260 ----- 1.117 2.070 0.415 RESID 152 (N): 2.991 -0.086 ----- 0.070 -2.424 0.179 RESID 153 (I): 0.483 -0.273 ----- 0.937 0.566 0.053 RESID 154 (S): -3.508 -0.132 ----- -0.634 0.157 -0.299 RESID 155 (F): 4.570 -0.074 ----- 1.562 0.016 0.477 RESID 156 (E): -2.038 -0.068 ----- 0.702 1.619 0.906 RESID 157 (K): 0.033 0.050 ----- 1.176 2.351 0.194 RESID 158 (L): -4.107 -0.273 ----- 1.044 1.485 -0.411 RESID 159 (V): -0.958 0.110 ----- -0.426 1.989 0.127 RESID 160 (Y): -5.157 0.151 ----- -1.507 0.327 -0.133 RESID 161 (V): -1.843 -0.518 ----- 0.561 0.355 -0.091 RESID 162 (R): 2.397 0.373 ----- -0.220 -1.822 -0.661 RESID 163 (M): 3.469 0.306 ----- -0.006 2.206 0.810 RESID 164 (S): -1.680 0.035 ----- -0.786 -0.565 0.169 RESID 165 (L): 2.455 0.221 ----- -0.548 0.468 0.380 RESID 166 (D): 3.827 0.120 ----- -0.347 -3.733 1.247 RESID 167 (D): -0.725 -0.429 ----- 0.391 -2.289 0.211 RESID 168 (W): -6.537 -0.576 ----- 1.370 -2.152 0.230 RESID 169 (Q): 6.967 -0.320 ----- 2.157 -0.959 -1.464 RESID 170 (T): -1.331 -0.044 ----- 0.674 2.865 2.413 RESID 171 (H): -8.744 -0.147 ----- 1.230 1.114 -0.089 RESID 172 (Y): -4.139 -0.003 ----- 2.571 4.183 0.561 RESID 173 (D): 3.371 0.890 ----- -1.727 2.197 0.179 RESID 174 (I): 2.030 0.084 ----- -0.066 1.629 0.634 RESID 175 (L): 0.246 0.380 ----- 1.486 -0.385 0.188 RESID 176 (A): 1.957 0.393 ----- -0.353 -0.529 0.179 RESID 177 (E): -1.464 0.257 ----- 0.041 1.948 0.474 RESID 178 (Y): 0.729 -0.054 ----- 0.247 -0.439 0.432 RESID 179 (V): 3.159 -0.123 ----- 0.349 -0.582 -0.514 RESID 180 (P): ----- -0.270 ----- -0.580 0.542 ----- RESID 181 (N): -2.884 -0.069 ----- 0.281 0.481 -0.164 RESID 182 (S): -1.699 -0.076 ----- -0.688 0.405 -0.198 RESID 183 (C): 1.573 0.292 ----- -0.962 -1.073 0.296 RESID 184 (D): 2.750 0.068 ----- -0.684 -0.619 0.297 RESID 185 (G): 0.948 ----- ----- -1.035 ----- 0.494 RESID 186 (E): 1.200 -0.065 ----- 0.660 0.033 0.003 RESID 187 (T): 1.567 0.286 ----- -0.425 1.847 1.308 RESID 188 (D): -5.312 -0.291 ----- -0.071 2.885 -0.842 RESID 189 (Q): -3.923 -0.048 ----- -0.402 -0.476 -0.179 RESID 190 (F): -4.206 -0.399 ----- 0.215 0.564 -0.390 RESID 191 (S): 2.038 -0.333 ----- -0.249 0.653 0.902 RESID 192 (F): -0.224 0.024 ----- -0.057 -0.218 -0.486 RESID 193 (K): 2.210 -0.156 ----- 0.515 0.041 0.062 RESID 194 (I): 2.873 -0.408 ----- 0.824 0.500 0.182 RESID 195 (S): 3.884 0.673 ----- -2.578 2.209 0.100 RESID 196 (L): 6.735 0.519 ----- -2.150 2.006 0.024 RESID 197 (V): 6.179 0.093 ----- -0.304 0.381 0.066 RESID 198 (P): ----- 0.170 ----- -3.649 2.902 ----- RESID 199 (P): ----- 0.268 ----- -1.175 2.180 ----- RESID 200 (Y): 8.755 -0.421 ----- 0.731 -1.120 0.588 RESID 201 (Q): 0.642 -0.541 ----- -1.165 -2.303 -0.295 RESID 202 (K): -2.130 -0.403 ----- -1.242 1.668 -1.378 RESID 203 (D): 2.231 -0.080 ----- 0.954 0.565 0.616 RESID 204 (G): 10.550 ----- ----- 0.805 ----- 1.334 RESID 205 (S): -0.634 -0.045 ----- 1.286 -0.415 -0.547 RESID 206 (K): 1.365 0.994 ----- -1.825 4.756 0.387 RESID 207 (V): 0.534 0.041 ----- 1.095 -0.087 1.055 RESID 208 (E): -2.429 0.069 ----- 0.251 2.066 -0.483 RESID 209 (F): -4.559 0.317 ----- 0.489 -0.787 1.459 RESID 210 (C): -2.092 0.247 ----- -0.367 -1.055 0.165 RESID 211 (I): -1.658 -0.188 ----- 0.510 1.252 0.054 RESID 212 (R): 0.163 0.617 ----- 0.108 2.284 0.011 RESID 213 (Y): -0.893 0.071 ----- -1.640 0.543 0.223 RESID 214 (E): -2.028 0.240 ----- -0.128 0.358 0.813 RESID 215 (T): -4.295 -0.199 ----- 0.800 1.488 -1.063 RESID 216 (S): -2.556 -0.004 ----- -0.648 0.077 -0.506 RESID 217 (V): -2.493 0.041 ----- -0.396 -0.502 0.732 RESID 218 (G): 0.569 ----- ----- 0.138 ----- -0.501 RESID 219 (T): 1.759 -0.300 ----- -0.406 0.385 0.168 RESID 220 (F): -0.149 0.068 ----- -0.075 0.654 -0.089 RESID 221 (W): -2.629 0.157 ----- -0.393 0.311 0.255 RESID 222 (S): -0.553 0.575 ----- -0.962 2.122 1.000 RESID 223 (N): 0.297 0.093 ----- -0.928 -3.810 0.800 RESID 224 (N): ----- -0.564 ----- 0.550 -4.285 ----- RESID 225 (N): -2.618 -0.188 ----- 0.931 0.245 0.266 RESID 226 (G): -7.147 ----- ----- 0.314 ----- -0.946 RESID 227 (T): -2.306 -0.384 ----- 1.899 0.323 -0.233 RESID 228 (N): ----- -0.474 ----- 0.218 -1.102 ----- RESID 229 (Y): 2.994 -0.250 ----- 2.304 -1.509 0.780 RESID 230 (T): -1.718 0.398 ----- 0.025 0.241 -0.361 RESID 231 (L): -1.508 0.196 ----- -1.014 0.763 0.766 RESID 232 (V): 0.155 0.489 ----- -0.630 3.963 0.406 RESID 233 (C): -0.094 0.709 ----- -2.558 2.094 -0.003 RESID 234 (Q): 6.357 0.498 ----- -0.057 0.756 1.030 RESID 235 (K): 2.102 -0.766 ----- 1.346 -0.944 0.322 RESID 236 (K): 4.999 -0.073 ----- -1.468 0.397 -0.092 DATA CS_STAT_INFO N RMS: 3.224 ppm Count: 127 Average Difference: 0.096 +/- 3.236 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 130 Average Difference: 0.009 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 136 Average Difference: -0.028 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.633 ppm Count: 130 Average Difference: -0.301 +/- 1.612 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 127 Average Difference: -0.139 +/- 0.603 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.662 -0.257 RESID 101 (M): CA 55.657 55.657 54.389 1.268 RESID 101 (M): CB 32.655 32.655 34.094 -1.439 RESID 102 (Q): N 122.307 122.307 122.360 -0.053 RESID 102 (Q): HA 4.371 4.371 4.519 -0.148 RESID 102 (Q): CA 55.931 55.931 55.896 0.035 RESID 102 (Q): CB 29.369 29.369 29.296 0.073 RESID 102 (Q): H 8.489 8.489 8.533 -0.044 RESID 103 (T): N 116.150 116.150 116.507 -0.357 RESID 103 (T): HA 4.296 4.296 4.392 -0.096 RESID 103 (T): CA 61.955 61.955 61.811 0.144 RESID 103 (T): CB 69.897 69.897 69.323 0.574 RESID 103 (T): H 8.182 8.182 8.310 -0.128 RESID 104 (E): N 123.445 123.445 119.486 3.959 RESID 104 (E): HA 4.281 4.281 4.509 -0.228 RESID 104 (E): CA 56.205 56.205 54.979 1.226 RESID 104 (E): CB 30.464 30.464 27.612 2.852 RESID 104 (E): H 8.423 8.423 8.408 0.015 RESID 105 (E): N 122.562 122.562 121.297 1.265 RESID 105 (E): HA 4.351 4.351 3.811 0.540 RESID 105 (E): CA 55.931 55.931 56.272 -0.341 RESID 105 (E): CB 32.107 32.107 30.118 1.989 RESID 105 (E): H 8.340 8.340 7.613 0.727 RESID 106 (Y): N 120.557 120.557 122.618 -2.061 RESID 106 (Y): HA 5.020 5.020 4.353 0.667 RESID 106 (Y): CA 57.300 57.300 54.713 2.587 RESID 106 (Y): CB 41.692 41.692 36.734 4.958 RESID 106 (Y): H 8.287 8.287 7.347 0.940 RESID 107 (V): N 117.827 117.827 118.181 -0.354 RESID 107 (V): HA 4.613 4.613 4.531 0.082 RESID 107 (V): CA 59.491 59.491 59.474 0.017 RESID 107 (V): CB 35.393 35.393 35.115 0.278 RESID 107 (V): H 9.187 9.187 7.576 1.611 RESID 108 (L): N 122.337 122.337 124.839 -2.502 RESID 108 (L): HA 5.007 5.007 4.830 0.177 RESID 108 (L): CA 53.193 53.193 54.144 -0.951 RESID 108 (L): CB 43.882 43.882 44.257 -0.375 RESID 108 (L): H 8.287 8.287 8.918 -0.631 RESID 109 (S): N 118.013 118.013 118.904 -0.891 RESID 109 (S): HA 4.851 4.851 4.896 -0.045 RESID 109 (S): CA 54.562 54.562 54.998 -0.436 RESID 109 (S): CB 64.420 64.420 64.666 -0.246 RESID 109 (S): H 8.974 8.974 8.670 0.304 RESID 110 (P): HA 4.643 4.643 4.909 -0.266 RESID 110 (P): CA 55.902 55.902 61.479 -5.577 RESID 110 (P): CB 30.672 30.672 32.674 -2.002 RESID 111 (L): N 122.242 122.242 121.352 0.890 RESID 111 (L): HA 4.664 4.664 4.609 0.055 RESID 111 (L): CA 53.193 53.193 54.523 -1.330 RESID 111 (L): CB 40.870 40.870 41.026 -0.156 RESID 111 (L): H 8.460 8.460 8.668 -0.208 RESID 112 (F): N 114.591 114.591 115.506 -0.915 RESID 112 (F): HA 4.976 4.976 4.905 0.071 RESID 112 (F): CA 54.288 54.288 55.319 -1.031 RESID 112 (F): CB 40.596 40.596 41.016 -0.420 RESID 112 (F): H 6.530 6.530 6.919 -0.389 RESID 113 (D): N 120.637 120.637 121.278 -0.641 RESID 113 (D): HA 4.982 4.982 5.006 -0.024 RESID 113 (D): CA 52.919 52.919 54.429 -1.510 RESID 113 (D): CB 43.335 43.335 42.479 0.856 RESID 113 (D): H 8.851 8.851 8.679 0.172 RESID 114 (L): N 122.704 122.704 122.446 0.258 RESID 114 (L): HA 4.831 4.831 5.044 -0.213 RESID 114 (L): CA 52.919 52.919 51.605 1.314 RESID 114 (L): CB 41.144 41.144 43.983 -2.839 RESID 114 (L): H 8.588 8.588 8.526 0.062 RESID 115 (P): HA 4.447 4.447 4.557 -0.110 RESID 115 (P): CA 63.598 63.598 62.894 0.704 RESID 115 (P): CB 31.560 31.560 31.067 0.493 RESID 116 (A): N 126.266 126.266 126.475 -0.209 RESID 116 (A): HA 4.224 4.224 4.191 0.033 RESID 116 (A): CA 53.740 53.740 53.595 0.145 RESID 116 (A): CB 19.511 19.511 19.077 0.434 RESID 116 (A): H 9.280 9.280 8.085 1.195 RESID 117 (S): N 108.944 108.944 111.468 -2.524 RESID 117 (S): HA 4.727 4.727 4.621 0.106 RESID 117 (S): CA 56.205 56.205 57.577 -1.372 RESID 117 (S): CB 66.611 66.611 64.137 2.474 RESID 117 (S): H 7.564 7.564 7.485 0.079 RESID 118 (K): N 123.715 123.715 121.796 1.919 RESID 118 (K): HA 4.020 4.020 4.130 -0.110 RESID 118 (K): CA 59.217 59.217 59.621 -0.404 RESID 118 (K): CB 31.560 31.560 32.096 -0.536 RESID 118 (K): H 9.075 9.075 8.846 0.229 RESID 119 (E): N 119.273 119.273 119.876 -0.603 RESID 119 (E): HA 3.936 3.936 4.053 -0.117 RESID 119 (E): CA 60.586 60.586 59.933 0.653 RESID 119 (E): CB 28.821 28.821 29.407 -0.586 RESID 119 (E): H 8.670 8.670 8.626 0.044 RESID 120 (D): N 120.773 120.773 120.514 0.259 RESID 120 (D): HA 4.418 4.418 4.342 0.076 RESID 120 (D): CA 57.300 57.300 57.628 -0.328 RESID 120 (D): CB 41.418 41.418 40.861 0.556 RESID 120 (D): H 7.834 7.834 8.294 -0.460 RESID 121 (L): N 120.542 120.542 121.735 -1.193 RESID 121 (L): HA 3.853 3.853 4.029 -0.176 RESID 121 (L): CA 58.943 58.943 57.999 0.944 RESID 121 (L): CB 41.418 41.418 41.963 -0.545 RESID 121 (L): H 7.891 7.891 8.197 -0.306 RESID 122 (M): N 115.657 115.657 116.502 -0.845 RESID 122 (M): HA 4.259 4.259 4.016 0.243 RESID 122 (M): CA 56.753 56.753 57.467 -0.714 RESID 122 (M): CB 29.917 29.917 31.349 -1.432 RESID 122 (M): H 8.551 8.551 8.235 0.316 RESID 123 (Q): N 119.199 119.199 117.358 1.841 RESID 123 (Q): HA 4.080 4.080 4.016 0.064 RESID 123 (Q): CA 59.217 59.217 58.731 0.486 RESID 123 (Q): CB 28.274 28.274 28.474 -0.200 RESID 123 (Q): H 7.942 7.942 8.380 -0.438 RESID 124 (Q): N 118.714 118.714 118.605 0.109 RESID 124 (Q): HA 4.203 4.203 4.220 -0.017 RESID 124 (Q): CA 58.943 58.943 58.039 0.904 RESID 124 (Q): CB 29.095 29.095 28.886 0.209 RESID 124 (Q): H 7.905 7.905 7.772 0.133 RESID 125 (L): N 122.726 122.726 121.063 1.663 RESID 125 (L): HA 3.659 3.659 4.205 -0.546 RESID 125 (L): CA 57.574 57.574 56.104 1.470 RESID 125 (L): CB 42.513 42.513 41.548 0.965 RESID 125 (L): H 9.034 9.034 8.204 0.830 RESID 126 (Q): N 114.405 114.405 116.614 -2.209 RESID 126 (Q): HA 3.841 3.841 4.208 -0.367 RESID 126 (Q): CA 58.396 58.396 57.064 1.332 RESID 126 (Q): CB 28.000 28.000 28.727 -0.728 RESID 126 (Q): H 7.437 7.437 7.693 -0.256 RESID 127 (V): N 115.174 115.174 116.749 -1.575 RESID 127 (V): HA 3.960 3.960 4.252 -0.292 RESID 127 (V): CA 64.146 64.146 63.276 0.870 RESID 127 (V): CB 33.203 33.203 33.399 -0.196 RESID 127 (V): H 7.056 7.056 7.778 -0.722 RESID 128 (Q): N 116.167 116.167 117.991 -1.824 RESID 128 (Q): HA 4.355 4.355 4.676 -0.321 RESID 128 (Q): CA 57.574 57.574 54.148 3.425 RESID 128 (Q): CB 30.738 30.738 26.523 4.215 RESID 128 (Q): H 8.323 8.323 8.129 0.194 RESID 129 (K): N 113.827 113.827 118.924 -5.097 RESID 129 (K): HA 3.646 3.646 3.959 -0.313 RESID 129 (K): CA 60.586 60.586 58.677 1.909 RESID 129 (K): CB 30.191 30.191 31.334 -1.143 RESID 129 (K): H 8.621 8.621 7.681 0.940 RESID 130 (A): N 120.394 120.394 120.599 -0.205 RESID 130 (A): HA 4.976 4.976 4.821 0.155 RESID 130 (A): CA 51.002 51.002 50.432 0.570 RESID 130 (A): CB 22.249 22.249 20.191 2.058 RESID 130 (A): H 7.891 7.891 7.271 0.620 RESID 131 (M): N 117.794 117.794 121.720 -3.926 RESID 131 (M): HA 4.578 4.578 5.323 -0.745 RESID 131 (M): CA 54.836 54.836 53.649 1.187 RESID 131 (M): CB 38.132 38.132 37.384 0.748 RESID 131 (M): H 8.715 8.715 9.079 -0.364 RESID 132 (L): N 123.183 123.183 123.045 0.138 RESID 132 (L): HA 4.171 4.171 4.467 -0.296 RESID 132 (L): CA 55.931 55.931 55.663 0.268 RESID 132 (L): CB 43.335 43.335 43.148 0.187 RESID 132 (L): H 6.916 6.916 8.896 -1.980 RESID 133 (E): N 128.994 128.994 126.495 2.499 RESID 133 (E): HA 4.395 4.395 4.620 -0.225 RESID 133 (E): CA 57.026 57.026 56.470 0.556 RESID 133 (E): CB 32.381 32.381 32.272 0.109 RESID 133 (E): H 9.586 9.586 9.327 0.259 RESID 134 (S): N 110.557 110.557 114.473 -3.916 RESID 134 (S): HA 4.768 4.768 4.896 -0.128 RESID 134 (S): CA 57.300 57.300 57.778 -0.478 RESID 134 (S): CB 65.241 65.241 67.011 -1.770 RESID 134 (S): H 7.782 7.782 7.747 0.035 RESID 135 (T): N 110.147 110.147 116.085 -5.938 RESID 135 (T): HA 5.054 5.054 5.239 -0.185 RESID 135 (T): CA 59.217 59.217 60.821 -1.604 RESID 135 (T): CB 72.909 72.909 70.994 1.915 RESID 135 (T): H 8.304 8.304 8.683 -0.379 RESID 136 (E): N 120.953 120.953 125.005 -4.052 RESID 136 (E): HA 4.524 4.524 4.933 -0.409 RESID 136 (E): CA 55.110 55.110 55.240 -0.131 RESID 136 (E): CB 33.203 33.203 34.190 -0.987 RESID 136 (E): H 8.648 8.648 9.276 -0.628 RESID 137 (Y): N 126.389 126.389 122.040 4.349 RESID 137 (Y): HA 4.706 4.706 4.457 0.249 RESID 137 (Y): CA 57.848 57.848 57.044 0.804 RESID 137 (Y): CB 38.406 38.406 38.884 -0.478 RESID 137 (Y): H 8.889 8.889 9.091 -0.202 RESID 138 (V): N 127.128 127.128 124.187 2.941 RESID 138 (V): HA 4.273 4.273 4.401 -0.128 RESID 138 (V): CA 60.586 60.586 59.895 0.691 RESID 138 (V): CB 32.655 32.655 31.940 0.715 RESID 138 (V): H 7.828 7.828 8.465 -0.637 RESID 139 (P): HA 4.410 4.410 4.280 0.130 RESID 139 (P): CA 63.872 63.872 64.161 -0.289 RESID 139 (P): CB 32.107 32.107 30.978 1.129 RESID 140 (G): N 111.669 111.669 114.172 -2.503 RESID 140 (G): CA 46.073 46.073 45.138 0.935 RESID 140 (G): H 8.869 8.869 8.478 0.391 RESID 141 (S): N 113.461 113.461 116.394 -2.933 RESID 141 (S): HA 4.854 4.854 4.728 0.126 RESID 141 (S): CA 57.300 57.300 56.418 0.882 RESID 141 (S): CB 65.789 65.789 64.759 1.030 RESID 141 (S): H 7.852 7.852 7.884 -0.032 RESID 142 (T): N 117.213 117.213 120.345 -3.132 RESID 142 (T): HA 4.424 4.424 4.337 0.087 RESID 142 (T): CA 60.586 60.586 62.179 -1.593 RESID 142 (T): CB 66.884 66.884 66.954 -0.070 RESID 142 (T): H 8.722 8.722 8.483 0.239 RESID 143 (S): N 114.963 114.963 114.713 0.250 RESID 143 (S): HA 5.512 5.512 5.213 0.299 RESID 143 (S): CA 56.753 56.753 57.032 -0.280 RESID 143 (S): CB 66.337 66.337 65.718 0.619 RESID 143 (S): H 7.856 7.856 7.880 -0.024 RESID 144 (M): N 123.663 123.663 119.506 4.157 RESID 144 (M): HA 4.811 4.811 4.776 0.035 RESID 144 (M): CA 54.014 54.014 54.710 -0.696 RESID 144 (M): CB 37.036 37.036 36.847 0.189 RESID 144 (M): H 9.000 9.000 8.720 0.280 RESID 145 (K): N 125.649 125.649 123.503 2.146 RESID 145 (K): HA 4.735 4.735 5.182 -0.447 RESID 145 (K): CA 54.288 54.288 53.655 0.633 RESID 145 (K): CB 34.846 34.846 35.994 -1.148 RESID 145 (K): H 8.782 8.782 9.167 -0.385 RESID 146 (G): N 111.190 111.190 111.725 -0.535 RESID 146 (G): CA 43.882 43.882 44.001 -0.119 RESID 146 (G): H 7.960 7.960 8.187 -0.227 RESID 147 (I): N 119.909 119.909 124.900 -4.991 RESID 147 (I): HA 4.841 4.841 5.229 -0.388 RESID 147 (I): CA 58.396 58.396 59.123 -0.727 RESID 147 (I): CB 38.132 38.132 39.352 -1.220 RESID 147 (I): H 8.070 8.070 8.970 -0.900 RESID 148 (I): N 129.024 129.024 129.054 -0.030 RESID 148 (I): HA 4.521 4.521 4.588 -0.067 RESID 148 (I): CA 59.217 59.217 60.090 -0.873 RESID 148 (I): CB 41.965 41.965 40.680 1.285 RESID 148 (I): H 9.848 9.848 9.460 0.388 RESID 149 (R): N 128.476 128.476 127.898 0.578 RESID 149 (R): HA 5.242 5.242 5.449 -0.207 RESID 149 (R): CA 53.193 53.193 54.132 -0.939 RESID 149 (R): CB 31.286 31.286 30.632 0.654 RESID 149 (R): H 8.847 8.847 9.161 -0.314 RESID 150 (V): N 117.388 117.388 120.156 -2.768 RESID 150 (V): HA 5.157 5.157 5.036 0.121 RESID 150 (V): CA 57.574 57.574 58.412 -0.838 RESID 150 (V): CB 34.024 34.024 34.295 -0.271 RESID 150 (V): H 8.866 8.866 8.543 0.323 RESID 151 (L): N 121.468 121.468 124.225 -2.757 RESID 151 (L): HA 4.420 4.420 4.595 -0.175 RESID 151 (L): CA 54.288 54.288 53.511 0.777 RESID 151 (L): CB 44.430 44.430 43.705 0.725 RESID 151 (L): H 8.405 8.405 7.889 0.516 RESID 152 (N): N 127.400 127.400 123.874 3.526 RESID 152 (N): HA 4.682 4.682 4.663 0.019 RESID 152 (N): CA 53.467 53.467 53.652 -0.185 RESID 152 (N): CB 35.941 35.941 38.044 -2.103 RESID 152 (N): H 9.019 9.019 8.696 0.323 RESID 153 (I): N 119.199 119.199 118.460 0.739 RESID 153 (I): HA 4.302 4.302 4.452 -0.150 RESID 153 (I): CA 61.408 61.408 60.385 1.023 RESID 153 (I): CB 39.227 39.227 39.047 0.180 RESID 153 (I): H 7.922 7.922 7.650 0.272 RESID 154 (S): N 112.583 112.583 114.919 -2.336 RESID 154 (S): HA 4.535 4.535 4.567 -0.032 RESID 154 (S): CA 57.026 57.026 57.522 -0.495 RESID 154 (S): CB 65.515 65.515 65.868 -0.353 RESID 154 (S): H 7.393 7.393 7.748 -0.355 RESID 155 (F): N 123.790 123.790 120.107 3.683 RESID 155 (F): HA 4.422 4.422 4.381 0.041 RESID 155 (F): CA 60.312 60.312 58.976 1.336 RESID 155 (F): CB 38.953 38.953 38.670 0.283 RESID 155 (F): H 8.744 8.744 7.827 0.917 RESID 156 (E): N 119.425 119.425 121.287 -1.862 RESID 156 (E): HA 4.279 4.279 4.507 -0.228 RESID 156 (E): CA 56.479 56.479 54.968 1.511 RESID 156 (E): CB 29.917 29.917 28.555 1.362 RESID 156 (E): H 8.365 8.365 7.574 0.791 RESID 157 (K): N 122.539 122.539 124.529 -1.990 RESID 157 (K): HA 4.912 4.912 4.513 0.399 RESID 157 (K): CA 55.657 55.657 54.517 1.140 RESID 157 (K): CB 37.036 37.036 33.503 3.533 RESID 157 (K): H 8.172 8.172 8.177 -0.005 RESID 158 (L): N 122.891 122.891 127.492 -4.601 RESID 158 (L): HA 4.380 4.380 4.573 -0.193 RESID 158 (L): CA 54.836 54.836 53.436 1.400 RESID 158 (L): CB 46.347 46.347 41.707 4.640 RESID 158 (L): H 8.542 8.542 8.907 -0.365 RESID 159 (V): N 123.985 123.985 126.416 -2.431 RESID 159 (V): HA 4.426 4.426 4.097 0.329 RESID 159 (V): CA 61.134 61.134 62.064 -0.930 RESID 159 (V): CB 33.477 33.477 30.665 2.812 RESID 159 (V): H 8.722 8.722 8.323 0.399 RESID 160 (Y): N 123.086 123.086 129.455 -6.369 RESID 160 (Y): HA 5.334 5.334 5.318 0.016 RESID 160 (Y): CA 55.383 55.383 56.373 -0.990 RESID 160 (Y): CB 42.239 42.239 41.816 0.423 RESID 160 (Y): H 9.036 9.036 8.643 0.393 RESID 161 (V): N 121.753 121.753 126.365 -4.612 RESID 161 (V): HA 4.394 4.394 4.549 -0.155 RESID 161 (V): CA 61.408 61.408 61.436 -0.028 RESID 161 (V): CB 32.929 32.929 33.208 -0.279 RESID 161 (V): H 9.291 9.291 9.092 0.199 RESID 162 (R): N 129.832 129.832 126.586 3.246 RESID 162 (R): HA 5.475 5.475 5.182 0.293 RESID 162 (R): CA 55.110 55.110 55.070 0.040 RESID 162 (R): CB 31.286 31.286 33.934 -2.648 RESID 162 (R): H 8.857 8.857 9.450 -0.593 RESID 163 (M): N 125.116 125.116 121.385 3.731 RESID 163 (M): HA 5.978 5.978 5.515 0.463 RESID 163 (M): CA 53.193 53.193 53.817 -0.624 RESID 163 (M): CB 38.406 38.406 36.316 2.090 RESID 163 (M): H 9.483 9.483 8.668 0.815 RESID 164 (S): N 112.107 112.107 113.540 -1.433 RESID 164 (S): HA 4.554 4.554 4.408 0.146 RESID 164 (S): CA 57.026 57.026 56.864 0.162 RESID 164 (S): CB 64.146 64.146 64.919 -0.773 RESID 164 (S): H 8.636 8.636 8.242 0.394 RESID 165 (L): N 128.731 128.731 123.784 4.947 RESID 165 (L): HA 4.874 4.874 4.551 0.323 RESID 165 (L): CA 54.288 54.288 54.257 0.031 RESID 165 (L): CB 42.513 42.513 41.943 0.570 RESID 165 (L): H 9.082 9.082 8.515 0.567 RESID 166 (D): N 121.872 121.872 117.301 4.571 RESID 166 (D): HA 4.750 4.750 4.646 0.104 RESID 166 (D): CA 52.097 52.097 53.105 -1.008 RESID 166 (D): CB 40.049 40.049 43.119 -3.070 RESID 166 (D): H 8.276 8.276 7.091 1.185 RESID 167 (D): N 118.123 118.123 119.069 -0.946 RESID 167 (D): HA 4.136 4.136 4.592 -0.456 RESID 167 (D): CA 56.205 56.205 55.327 0.878 RESID 167 (D): CB 38.679 38.679 40.817 -2.138 RESID 167 (D): H 8.908 8.908 8.599 0.309 RESID 168 (W): N 108.312 108.312 116.017 -7.705 RESID 168 (W): HA 3.802 3.802 4.378 -0.576 RESID 168 (W): CA 58.669 58.669 57.429 1.240 RESID 168 (W): CB 24.166 24.166 26.328 -2.162 RESID 168 (W): H 8.260 8.260 7.643 0.617 RESID 169 (Q): N 123.579 123.579 117.062 6.517 RESID 169 (Q): HA 4.101 4.101 4.437 -0.336 RESID 169 (Q): CA 59.491 59.491 55.836 3.655 RESID 169 (Q): CB 28.548 28.548 29.625 -1.077 RESID 169 (Q): H 7.656 7.656 8.480 -0.824 RESID 170 (T): N 113.203 113.203 113.170 0.033 RESID 170 (T): HA 4.487 4.487 4.550 -0.063 RESID 170 (T): CA 60.860 60.860 61.231 -0.371 RESID 170 (T): CB 72.909 72.909 70.979 1.930 RESID 170 (T): H 9.892 9.892 7.478 2.414 RESID 171 (H): N 113.176 113.176 119.846 -6.670 RESID 171 (H): HA 5.393 5.393 5.716 -0.323 RESID 171 (H): CA 55.383 55.383 54.561 0.822 RESID 171 (H): CB 33.203 33.203 31.811 1.392 RESID 171 (H): H 7.870 7.870 8.214 -0.344 RESID 172 (Y): N 118.397 118.397 121.713 -3.316 RESID 172 (Y): HA 4.750 4.750 4.614 0.136 RESID 172 (Y): CA 57.300 57.300 56.287 1.013 RESID 172 (Y): CB 41.692 41.692 38.625 3.067 RESID 172 (Y): H 9.040 9.040 8.462 0.578 RESID 173 (D): N 124.367 124.367 120.274 4.093 RESID 173 (D): HA 5.653 5.653 4.400 1.253 RESID 173 (D): CA 53.467 53.467 54.950 -1.483 RESID 173 (D): CB 41.965 41.965 39.546 2.419 RESID 173 (D): H 8.454 8.454 8.445 0.009 RESID 174 (I): N 125.740 125.740 121.556 4.184 RESID 174 (I): HA 4.227 4.227 4.091 0.136 RESID 174 (I): CA 60.586 60.586 59.574 1.012 RESID 174 (I): CB 41.144 41.144 41.462 -0.318 RESID 174 (I): H 9.567 9.567 8.357 1.210 RESID 175 (L): N 129.668 129.668 128.489 1.179 RESID 175 (L): HA 4.195 4.195 4.840 -0.645 RESID 175 (L): CA 55.110 55.110 54.004 1.106 RESID 175 (L): CB 42.239 42.239 43.156 -0.917 RESID 175 (L): H 8.662 8.662 8.397 0.265 RESID 176 (A): N 132.270 132.270 130.554 1.716 RESID 176 (A): HA 4.711 4.711 4.591 0.120 RESID 176 (A): CA 51.550 51.550 51.586 -0.036 RESID 176 (A): CB 19.785 19.785 20.413 -0.628 RESID 176 (A): H 8.921 8.921 8.983 -0.062 RESID 177 (E): N 120.299 120.299 122.049 -1.750 RESID 177 (E): HA 4.754 4.754 4.594 0.160 RESID 177 (E): CA 54.836 54.836 55.245 -0.409 RESID 177 (E): CB 32.655 32.655 31.099 1.556 RESID 177 (E): H 9.131 9.131 8.938 0.193 RESID 178 (Y): N 127.129 127.129 126.073 1.056 RESID 178 (Y): HA 3.272 3.272 3.237 0.035 RESID 178 (Y): CA 58.396 58.396 57.460 0.936 RESID 178 (Y): CB 38.132 38.132 37.935 0.197 RESID 178 (Y): H 9.078 9.078 8.574 0.504 RESID 179 (V): N 132.469 132.469 129.403 3.066 RESID 179 (V): HA 3.935 3.935 3.959 -0.024 RESID 179 (V): CA 59.765 59.765 60.184 -0.419 RESID 179 (V): CB 31.012 31.012 31.870 -0.858 RESID 179 (V): H 7.741 7.741 8.104 -0.363 RESID 180 (P): HA 3.996 3.996 3.864 0.132 RESID 180 (P): CA 63.598 63.598 64.006 -0.408 RESID 180 (P): CB 32.107 32.107 31.140 0.967 RESID 181 (N): N 115.296 115.296 119.246 -3.950 RESID 181 (N): HA 4.488 4.488 4.381 0.107 RESID 181 (N): CA 54.562 54.562 54.753 -0.191 RESID 181 (N): CB 37.584 37.584 37.031 0.553 RESID 181 (N): H 8.698 8.698 8.617 0.081 RESID 182 (S): N 112.170 112.170 113.395 -1.225 RESID 182 (S): HA 4.150 4.150 4.513 -0.363 RESID 182 (S): CA 59.491 59.491 58.688 0.803 RESID 182 (S): CB 63.872 63.872 63.244 0.628 RESID 182 (S): H 7.754 7.754 7.824 -0.070 RESID 183 (C): N 124.382 124.382 117.791 6.591 RESID 183 (C): HA 5.252 5.252 5.441 -0.189 RESID 183 (C): CA 59.217 59.217 57.001 2.216 RESID 183 (C): CB 28.548 28.548 31.261 -2.713 RESID 183 (C): H 8.115 8.115 7.463 0.652 RESID 184 (D): N 130.284 130.284 121.319 8.965 RESID 184 (D): HA 4.894 4.894 4.841 0.053 RESID 184 (D): CA 52.371 52.371 53.877 -1.506 RESID 184 (D): CB 40.322 40.322 40.614 -0.291 RESID 184 (D): H 8.748 8.748 8.517 0.231 RESID 185 (G): N 113.783 113.783 112.359 1.424 RESID 185 (G): CA 45.799 45.799 46.671 -0.872 RESID 185 (G): H 8.727 8.727 8.713 0.014 RESID 186 (E): N 120.957 120.957 121.927 -0.970 RESID 186 (E): HA 4.417 4.417 4.500 -0.083 RESID 186 (E): CA 58.122 58.122 57.423 0.699 RESID 186 (E): CB 31.834 31.834 31.693 0.141 RESID 186 (E): H 8.075 8.075 8.361 -0.286 RESID 187 (T): N 111.439 111.439 107.971 3.468 RESID 187 (T): HA 5.408 5.408 5.119 0.289 RESID 187 (T): CA 59.765 59.765 59.836 -0.071 RESID 187 (T): CB 74.004 74.004 72.439 1.565 RESID 187 (T): H 8.859 8.859 7.469 1.390 RESID 188 (D): N 117.200 117.200 119.132 -1.932 RESID 188 (D): HA 4.929 4.929 5.221 -0.292 RESID 188 (D): CA 53.740 53.740 53.722 0.018 RESID 188 (D): CB 47.442 47.442 45.987 1.455 RESID 188 (D): H 8.265 8.265 8.864 -0.599 RESID 189 (Q): N 114.492 114.492 118.708 -4.216 RESID 189 (Q): HA 5.647 5.647 5.588 0.059 RESID 189 (Q): CA 54.288 54.288 54.842 -0.554 RESID 189 (Q): CB 32.381 32.381 32.024 0.357 RESID 189 (Q): H 8.130 8.130 8.898 -0.768 RESID 190 (F): N 118.210 118.210 124.253 -6.043 RESID 190 (F): HA 5.087 5.087 5.625 -0.538 RESID 190 (F): CA 55.931 55.931 55.607 0.324 RESID 190 (F): CB 44.156 44.156 43.146 1.010 RESID 190 (F): H 9.135 9.135 9.580 -0.445 RESID 191 (S): N 117.213 117.213 115.259 1.954 RESID 191 (S): HA 5.711 5.711 6.075 -0.364 RESID 191 (S): CA 56.205 56.205 56.360 -0.155 RESID 191 (S): CB 67.158 67.158 66.492 0.666 RESID 191 (S): H 10.154 10.154 9.314 0.840 RESID 192 (F): N 116.627 116.627 118.599 -1.972 RESID 192 (F): HA 5.079 5.079 5.095 -0.016 RESID 192 (F): CA 56.205 56.205 55.835 0.370 RESID 192 (F): CB 41.418 41.418 42.047 -0.629 RESID 192 (F): H 8.370 8.370 8.679 -0.309 RESID 193 (K): N 120.052 120.052 119.800 0.252 RESID 193 (K): HA 4.993 4.993 5.107 -0.114 RESID 193 (K): CA 54.836 54.836 54.550 0.286 RESID 193 (K): CB 36.215 36.215 35.343 0.872 RESID 193 (K): H 8.258 8.258 8.054 0.204 RESID 194 (I): N 122.112 122.112 119.502 2.610 RESID 194 (I): HA 4.297 4.297 4.603 -0.306 RESID 194 (I): CA 60.312 60.312 58.798 1.514 RESID 194 (I): CB 42.787 42.787 41.781 1.006 RESID 194 (I): H 8.506 8.506 7.992 0.514 RESID 195 (S): N 120.869 120.869 115.641 5.228 RESID 195 (S): HA 5.037 5.037 4.498 0.539 RESID 195 (S): CA 57.026 57.026 58.156 -1.130 RESID 195 (S): CB 65.241 65.241 64.011 1.230 RESID 195 (S): H 8.476 8.476 8.540 -0.064 RESID 196 (L): N 124.651 124.651 118.538 6.113 RESID 196 (L): HA 4.727 4.727 4.433 0.294 RESID 196 (L): CA 54.014 54.014 54.795 -0.781 RESID 196 (L): CB 43.608 43.608 42.050 1.558 RESID 196 (L): H 8.235 8.235 8.157 0.078 RESID 197 (V): N 118.330 118.330 114.143 4.187 RESID 197 (V): HA 4.678 4.678 4.709 -0.031 RESID 197 (V): CA 58.396 58.396 58.252 0.144 RESID 197 (V): CB 32.107 32.107 33.019 -0.912 RESID 197 (V): H 8.085 8.085 7.989 0.096 RESID 198 (P): HA 4.574 4.574 4.732 -0.158 RESID 198 (P): CA 62.503 62.503 65.942 -3.439 RESID 198 (P): CB 32.381 32.381 29.585 2.796 RESID 199 (P): HA 4.463 4.463 4.148 0.315 RESID 199 (P): CA 63.872 63.872 65.063 -1.191 RESID 199 (P): CB 33.203 33.203 30.899 2.304 RESID 200 (Y): N 123.827 123.827 114.932 8.895 RESID 200 (Y): HA 4.307 4.307 4.796 -0.489 RESID 200 (Y): CA 58.669 58.669 57.663 1.006 RESID 200 (Y): CB 38.406 38.406 39.506 -1.100 RESID 200 (Y): H 8.639 8.639 7.975 0.664 RESID 201 (Q): N 119.372 119.372 119.383 -0.011 RESID 201 (Q): HA 3.944 3.944 4.659 -0.715 RESID 201 (Q): CA 54.836 54.836 56.050 -1.214 RESID 201 (Q): CB 28.000 28.000 30.221 -2.221 RESID 201 (Q): H 7.122 7.122 7.792 -0.670 RESID 202 (K): N 123.738 123.738 124.568 -0.830 RESID 202 (K): HA 4.135 4.135 4.448 -0.313 RESID 202 (K): CA 55.110 55.110 57.821 -2.711 RESID 202 (K): CB 34.298 34.298 32.674 1.624 RESID 202 (K): H 7.218 7.218 8.571 -1.353 RESID 203 (D): N 122.644 122.644 119.640 3.004 RESID 203 (D): HA 4.422 4.422 4.551 -0.129 RESID 203 (D): CA 56.205 56.205 55.452 0.753 RESID 203 (D): CB 41.692 41.692 41.080 0.612 RESID 203 (D): H 8.812 8.812 7.931 0.881 RESID 204 (G): N 114.956 114.956 105.357 9.599 RESID 204 (G): CA 45.525 45.525 44.480 1.045 RESID 204 (G): H 9.092 9.092 7.672 1.420 RESID 205 (S): N 117.200 117.200 120.648 -3.448 RESID 205 (S): HA 4.463 4.463 4.290 0.173 RESID 205 (S): CA 59.765 59.765 59.746 0.019 RESID 205 (S): CB 64.146 64.146 64.240 -0.094 RESID 205 (S): H 7.865 7.865 8.351 -0.486 RESID 206 (K): N 122.239 122.239 119.023 3.216 RESID 206 (K): HA 5.315 5.315 4.126 1.189 RESID 206 (K): CA 55.110 55.110 56.555 -1.445 RESID 206 (K): CB 35.393 35.393 30.322 5.071 RESID 206 (K): H 8.603 8.603 8.291 0.312 RESID 207 (V): N 121.460 121.460 121.368 0.092 RESID 207 (V): HA 4.541 4.541 4.559 -0.018 RESID 207 (V): CA 60.586 60.586 59.642 0.944 RESID 207 (V): CB 35.120 35.120 35.613 -0.493 RESID 207 (V): H 8.955 8.955 7.964 0.991 RESID 208 (E): N 124.434 124.434 129.417 -4.983 RESID 208 (E): HA 5.900 5.900 5.212 0.688 RESID 208 (E): CA 54.288 54.288 54.439 -0.151 RESID 208 (E): CB 35.120 35.120 30.772 4.348 RESID 208 (E): H 8.220 8.220 8.737 -0.517 RESID 209 (F): N 115.263 115.263 122.682 -7.419 RESID 209 (F): HA 6.474 6.474 6.008 0.466 RESID 209 (F): CA 56.205 56.205 55.289 0.916 RESID 209 (F): CB 42.513 42.513 42.653 -0.140 RESID 209 (F): H 9.581 9.581 8.401 1.180 RESID 210 (C): N 115.055 115.055 117.672 -2.617 RESID 210 (C): HA 5.133 5.133 5.156 -0.023 RESID 210 (C): CA 55.931 55.931 55.911 0.020 RESID 210 (C): CB 30.738 30.738 31.802 -1.064 RESID 210 (C): H 9.632 9.632 9.618 0.014 RESID 211 (I): N 120.292 120.292 122.158 -1.866 RESID 211 (I): HA 4.826 4.826 4.943 -0.117 RESID 211 (I): CA 60.860 60.860 60.533 0.327 RESID 211 (I): CB 41.418 41.418 39.786 1.632 RESID 211 (I): H 9.042 9.042 8.457 0.585 RESID 212 (R): N 128.279 128.279 128.022 0.257 RESID 212 (R): HA 4.210 4.210 3.761 0.449 RESID 212 (R): CA 54.562 54.562 54.353 0.209 RESID 212 (R): CB 32.929 32.929 30.625 2.304 RESID 212 (R): H 9.115 9.115 9.107 0.008 RESID 213 (Y): N 129.561 129.561 130.393 -0.832 RESID 213 (Y): HA 5.469 5.469 5.215 0.254 RESID 213 (Y): CA 52.645 52.645 55.087 -2.442 RESID 213 (Y): CB 39.501 39.501 38.614 0.887 RESID 213 (Y): H 9.255 9.255 9.065 0.190 RESID 214 (E): N 127.490 127.490 128.739 -1.249 RESID 214 (E): HA 4.528 4.528 4.262 0.266 RESID 214 (E): CA 55.931 55.931 55.910 0.021 RESID 214 (E): CB 30.738 30.738 30.040 0.699 RESID 214 (E): H 9.442 9.442 8.600 0.842 RESID 215 (T): N 112.986 112.986 117.097 -4.111 RESID 215 (T): HA 5.064 5.064 4.829 0.235 RESID 215 (T): CA 59.765 59.765 58.952 0.813 RESID 215 (T): CB 73.183 73.183 71.579 1.604 RESID 215 (T): H 7.566 7.566 8.089 -0.523 RESID 216 (S): N 113.374 113.374 115.450 -2.076 RESID 216 (S): HA 4.360 4.360 4.236 0.124 RESID 216 (S): CA 60.039 60.039 60.792 -0.753 RESID 216 (S): CB 62.777 62.777 62.656 0.122 RESID 216 (S): H 8.069 8.069 8.033 0.036 RESID 217 (V): N 112.866 112.866 114.435 -1.569 RESID 217 (V): HA 4.534 4.534 4.496 0.038 RESID 217 (V): CA 60.586 60.586 61.062 -0.476 RESID 217 (V): CB 31.286 31.286 31.480 -0.194 RESID 217 (V): H 7.965 7.965 7.196 0.769 RESID 218 (G): N 109.366 109.366 109.327 0.039 RESID 218 (G): CA 44.430 44.430 44.057 0.373 RESID 218 (G): H 6.900 6.900 7.401 -0.501 RESID 219 (T): N 119.025 119.025 117.801 1.224 RESID 219 (T): HA 4.779 4.779 4.596 0.183 RESID 219 (T): CA 61.682 61.682 63.351 -1.669 RESID 219 (T): CB 69.897 69.897 69.080 0.817 RESID 219 (T): H 8.128 8.128 8.022 0.106 RESID 220 (F): N 127.441 127.441 128.030 -0.589 RESID 220 (F): HA 4.859 4.859 4.833 0.026 RESID 220 (F): CA 56.753 56.753 57.146 -0.393 RESID 220 (F): CB 41.418 41.418 40.861 0.557 RESID 220 (F): H 9.157 9.157 9.109 0.048 RESID 221 (W): N 123.708 123.708 125.700 -1.992 RESID 221 (W): HA 5.606 5.606 5.276 0.330 RESID 221 (W): CA 55.931 55.931 56.955 -1.024 RESID 221 (W): CB 31.012 31.012 30.788 0.224 RESID 221 (W): H 9.078 9.078 8.947 0.131 RESID 222 (S): N 118.923 118.923 120.209 -1.286 RESID 222 (S): HA 5.132 5.132 4.773 0.359 RESID 222 (S): CA 57.026 57.026 57.470 -0.444 RESID 222 (S): CB 64.968 64.968 62.485 2.483 RESID 222 (S): H 9.642 9.642 9.327 0.315 RESID 223 (N): N 124.936 124.936 124.919 0.017 RESID 223 (N): HA 4.670 4.670 4.893 -0.223 RESID 223 (N): CA 51.550 51.550 52.451 -0.901 RESID 223 (N): CB 37.858 37.858 41.588 -3.730 RESID 223 (N): H 9.004 9.004 7.934 1.070 RESID 224 (N): HA 4.190 4.190 4.775 -0.585 RESID 224 (N): CA 52.371 52.371 51.227 1.144 RESID 224 (N): CB 35.667 35.667 41.611 -5.944 RESID 225 (N): N 115.920 115.920 119.557 -3.637 RESID 225 (N): HA 4.327 4.327 4.651 -0.324 RESID 225 (N): CA 54.288 54.288 52.545 1.743 RESID 225 (N): CB 37.310 37.310 37.157 0.153 RESID 225 (N): H 8.768 8.768 8.696 0.072 RESID 226 (G): N 104.550 104.550 114.529 -9.979 RESID 226 (G): CA 45.251 45.251 45.724 -0.473 RESID 226 (G): H 7.444 7.444 8.474 -1.030 RESID 227 (T): N 111.964 111.964 120.273 -8.309 RESID 227 (T): HA 4.298 4.298 4.482 -0.184 RESID 227 (T): CA 61.682 61.682 61.246 0.436 RESID 227 (T): CB 70.444 70.444 67.205 3.239 RESID 227 (T): H 7.176 7.176 7.827 -0.651 RESID 228 (N): HA 4.015 4.015 4.322 -0.307 RESID 228 (N): CA 55.110 55.110 55.324 -0.214 RESID 228 (N): CB 38.406 38.406 38.710 -0.304 RESID 229 (Y): N 119.605 119.605 117.034 2.571 RESID 229 (Y): HA 3.896 3.896 3.856 0.040 RESID 229 (Y): CA 58.669 58.669 55.891 2.778 RESID 229 (Y): CB 37.036 37.036 37.588 -0.552 RESID 229 (Y): H 8.355 8.355 7.580 0.775 RESID 230 (T): N 118.972 118.972 119.546 -0.574 RESID 230 (T): HA 5.558 5.558 5.264 0.294 RESID 230 (T): CA 62.503 62.503 62.633 -0.130 RESID 230 (T): CB 70.444 70.444 70.136 0.308 RESID 230 (T): H 8.069 8.069 8.363 -0.294 RESID 231 (L): N 125.108 125.108 126.892 -1.784 RESID 231 (L): HA 5.262 5.262 5.245 0.017 RESID 231 (L): CA 53.193 53.193 53.762 -0.569 RESID 231 (L): CB 46.347 46.347 45.940 0.407 RESID 231 (L): H 9.366 9.366 8.188 1.178 RESID 232 (V): N 118.868 118.868 116.840 2.028 RESID 232 (V): HA 4.981 4.981 4.611 0.370 RESID 232 (V): CA 59.491 59.491 59.965 -0.473 RESID 232 (V): CB 35.120 35.120 32.830 2.290 RESID 232 (V): H 9.057 9.057 8.576 0.481 RESID 233 (C): N 127.646 127.646 127.513 0.133 RESID 233 (C): HA 5.037 5.037 4.342 0.695 RESID 233 (C): CA 58.122 58.122 60.137 -2.015 RESID 233 (C): CB 27.452 27.452 25.814 1.638 RESID 233 (C): H 8.975 8.975 9.171 -0.196 RESID 234 (Q): N 127.581 127.581 123.129 4.452 RESID 234 (Q): HA 5.188 5.188 4.583 0.605 RESID 234 (Q): CA 54.014 54.014 53.878 0.136 RESID 234 (Q): CB 32.655 32.655 31.516 1.139 RESID 234 (Q): H 9.224 9.224 8.060 1.164 RESID 235 (K): N 124.479 124.479 123.063 1.416 RESID 235 (K): HA 4.030 4.030 4.457 -0.427 RESID 235 (K): CA 56.753 56.753 55.794 0.959 RESID 235 (K): CB 33.203 33.203 33.751 -0.548 RESID 235 (K): H 8.909 8.909 8.514 0.395 RESID 236 (K): N 127.561 127.561 122.890 4.671 RESID 236 (K): HA 4.066 4.066 4.247 -0.181 RESID 236 (K): CA 56.752 56.752 58.364 -1.612 RESID 236 (K): CB 33.395 33.395 33.051 0.344 RESID 236 (K): H 8.419 8.419 8.595 -0.176 N HA C CA CB H RESID 102 (Q): -0.053 -0.148 ----- 0.035 0.073 -0.044 RESID 103 (T): -0.357 -0.096 ----- 0.144 0.574 -0.128 RESID 104 (E): 3.959 -0.228 ----- 1.226 2.852 0.015 RESID 105 (E): 1.265 0.540 ----- -0.341 1.989 0.727 RESID 106 (Y): -2.061 0.667 ----- 2.587 4.958 0.940 RESID 107 (V): -0.354 0.082 ----- 0.017 0.278 1.611 RESID 108 (L): -2.502 0.177 ----- -0.951 -0.375 -0.631 RESID 109 (S): -0.891 -0.045 ----- -0.436 -0.246 0.304 RESID 110 (P): ----- -0.266 ----- -5.577 -2.002 ----- RESID 111 (L): 0.890 0.055 ----- -1.330 -0.156 -0.208 RESID 112 (F): -0.915 0.071 ----- -1.031 -0.420 -0.389 RESID 113 (D): -0.641 -0.024 ----- -1.510 0.856 0.172 RESID 114 (L): 0.258 -0.213 ----- 1.314 -2.839 0.062 RESID 115 (P): ----- -0.110 ----- 0.704 0.493 ----- RESID 116 (A): -0.209 0.033 ----- 0.145 0.434 1.195 RESID 117 (S): -2.524 0.106 ----- -1.372 2.474 0.079 RESID 118 (K): 1.919 -0.110 ----- -0.404 -0.536 0.229 RESID 119 (E): -0.603 -0.117 ----- 0.653 -0.586 0.044 RESID 120 (D): 0.259 0.076 ----- -0.328 0.556 -0.460 RESID 121 (L): -1.193 -0.176 ----- 0.944 -0.545 -0.306 RESID 122 (M): -0.845 0.243 ----- -0.714 -1.432 0.316 RESID 123 (Q): 1.841 0.064 ----- 0.486 -0.200 -0.438 RESID 124 (Q): 0.109 -0.017 ----- 0.904 0.209 0.133 RESID 125 (L): 1.663 -0.546 ----- 1.470 0.965 0.830 RESID 126 (Q): -2.209 -0.367 ----- 1.332 -0.728 -0.256 RESID 127 (V): -1.575 -0.292 ----- 0.870 -0.196 -0.722 RESID 128 (Q): -1.824 -0.321 ----- 3.425 4.215 0.194 RESID 129 (K): -5.097 -0.313 ----- 1.909 -1.143 0.940 RESID 130 (A): -0.205 0.155 ----- 0.570 2.058 0.620 RESID 131 (M): -3.926 -0.745 ----- 1.187 0.748 -0.364 RESID 132 (L): 0.138 -0.296 ----- 0.268 0.187 -1.980 RESID 133 (E): 2.499 -0.225 ----- 0.556 0.109 0.259 RESID 134 (S): -3.916 -0.128 ----- -0.478 -1.770 0.035 RESID 135 (T): -5.938 -0.185 ----- -1.604 1.915 -0.379 RESID 136 (E): -4.052 -0.409 ----- -0.131 -0.987 -0.628 RESID 137 (Y): 4.349 0.249 ----- 0.804 -0.478 -0.202 RESID 138 (V): 2.941 -0.128 ----- 0.691 0.715 -0.637 RESID 139 (P): ----- 0.130 ----- -0.289 1.129 ----- RESID 140 (G): -2.503 ----- ----- 0.935 ----- 0.391 RESID 141 (S): -2.933 0.126 ----- 0.882 1.030 -0.032 RESID 142 (T): -3.132 0.087 ----- -1.593 -0.070 0.239 RESID 143 (S): 0.250 0.299 ----- -0.280 0.619 -0.024 RESID 144 (M): 4.157 0.035 ----- -0.696 0.189 0.280 RESID 145 (K): 2.146 -0.447 ----- 0.633 -1.148 -0.385 RESID 146 (G): -0.535 ----- ----- -0.119 ----- -0.227 RESID 147 (I): -4.991 -0.388 ----- -0.727 -1.220 -0.900 RESID 148 (I): -0.030 -0.067 ----- -0.873 1.285 0.388 RESID 149 (R): 0.578 -0.207 ----- -0.939 0.654 -0.314 RESID 150 (V): -2.768 0.121 ----- -0.838 -0.271 0.323 RESID 151 (L): -2.757 -0.175 ----- 0.777 0.725 0.516 RESID 152 (N): 3.526 0.019 ----- -0.185 -2.103 0.323 RESID 153 (I): 0.739 -0.150 ----- 1.023 0.180 0.272 RESID 154 (S): -2.336 -0.032 ----- -0.495 -0.353 -0.355 RESID 155 (F): 3.683 0.041 ----- 1.336 0.283 0.917 RESID 156 (E): -1.862 -0.228 ----- 1.511 1.362 0.791 RESID 157 (K): -1.990 0.399 ----- 1.140 3.533 -0.005 RESID 158 (L): -4.601 -0.193 ----- 1.400 4.640 -0.365 RESID 159 (V): -2.431 0.329 ----- -0.930 2.812 0.399 RESID 160 (Y): -6.369 0.016 ----- -0.990 0.423 0.393 RESID 161 (V): -4.612 -0.155 ----- -0.028 -0.279 0.199 RESID 162 (R): 3.246 0.293 ----- 0.040 -2.648 -0.593 RESID 163 (M): 3.731 0.463 ----- -0.624 2.090 0.815 RESID 164 (S): -1.433 0.146 ----- 0.162 -0.773 0.394 RESID 165 (L): 4.947 0.323 ----- 0.031 0.570 0.567 RESID 166 (D): 4.571 0.104 ----- -1.008 -3.070 1.185 RESID 167 (D): -0.946 -0.456 ----- 0.878 -2.138 0.309 RESID 168 (W): -7.705 -0.576 ----- 1.240 -2.162 0.617 RESID 169 (Q): 6.517 -0.336 ----- 3.655 -1.077 -0.824 RESID 170 (T): 0.033 -0.063 ----- -0.371 1.930 2.414 RESID 171 (H): -6.670 -0.323 ----- 0.822 1.392 -0.344 RESID 172 (Y): -3.316 0.136 ----- 1.013 3.067 0.578 RESID 173 (D): 4.093 1.253 ----- -1.483 2.419 0.009 RESID 174 (I): 4.184 0.136 ----- 1.012 -0.318 1.210 RESID 175 (L): 1.179 -0.645 ----- 1.106 -0.917 0.265 RESID 176 (A): 1.716 0.120 ----- -0.036 -0.628 -0.062 RESID 177 (E): -1.750 0.160 ----- -0.409 1.556 0.193 RESID 178 (Y): 1.056 0.035 ----- 0.936 0.197 0.504 RESID 179 (V): 3.066 -0.024 ----- -0.419 -0.858 -0.363 RESID 180 (P): ----- 0.132 ----- -0.408 0.967 ----- RESID 181 (N): -3.950 0.107 ----- -0.191 0.553 0.081 RESID 182 (S): -1.225 -0.363 ----- 0.803 0.628 -0.070 RESID 183 (C): 6.591 -0.189 ----- 2.216 -2.713 0.652 RESID 184 (D): 8.965 0.053 ----- -1.506 -0.291 0.231 RESID 185 (G): 1.424 ----- ----- -0.872 ----- 0.014 RESID 186 (E): -0.970 -0.083 ----- 0.699 0.141 -0.286 RESID 187 (T): 3.468 0.289 ----- -0.071 1.565 1.390 RESID 188 (D): -1.932 -0.292 ----- 0.018 1.455 -0.599 RESID 189 (Q): -4.216 0.059 ----- -0.554 0.357 -0.768 RESID 190 (F): -6.043 -0.538 ----- 0.324 1.010 -0.445 RESID 191 (S): 1.954 -0.364 ----- -0.155 0.666 0.840 RESID 192 (F): -1.972 -0.016 ----- 0.370 -0.629 -0.309 RESID 193 (K): 0.252 -0.114 ----- 0.286 0.872 0.204 RESID 194 (I): 2.610 -0.306 ----- 1.514 1.006 0.514 RESID 195 (S): 5.228 0.539 ----- -1.130 1.230 -0.064 RESID 196 (L): 6.113 0.294 ----- -0.781 1.558 0.078 RESID 197 (V): 4.187 -0.031 ----- 0.144 -0.912 0.096 RESID 198 (P): ----- -0.158 ----- -3.439 2.796 ----- RESID 199 (P): ----- 0.315 ----- -1.191 2.304 ----- RESID 200 (Y): 8.895 -0.489 ----- 1.006 -1.100 0.664 RESID 201 (Q): -0.011 -0.715 ----- -1.214 -2.221 -0.670 RESID 202 (K): -0.830 -0.313 ----- -2.711 1.624 -1.353 RESID 203 (D): 3.004 -0.129 ----- 0.753 0.612 0.881 RESID 204 (G): 9.599 ----- ----- 1.045 ----- 1.420 RESID 205 (S): -3.448 0.173 ----- 0.019 -0.094 -0.486 RESID 206 (K): 3.216 1.189 ----- -1.445 5.071 0.312 RESID 207 (V): 0.092 -0.018 ----- 0.944 -0.493 0.991 RESID 208 (E): -4.983 0.688 ----- -0.151 4.348 -0.517 RESID 209 (F): -7.419 0.466 ----- 0.916 -0.140 1.180 RESID 210 (C): -2.617 -0.023 ----- 0.020 -1.064 0.014 RESID 211 (I): -1.866 -0.117 ----- 0.327 1.632 0.585 RESID 212 (R): 0.257 0.449 ----- 0.209 2.304 0.008 RESID 213 (Y): -0.832 0.254 ----- -2.442 0.887 0.190 RESID 214 (E): -1.249 0.266 ----- 0.021 0.699 0.842 RESID 215 (T): -4.111 0.235 ----- 0.813 1.604 -0.523 RESID 216 (S): -2.076 0.124 ----- -0.753 0.122 0.036 RESID 217 (V): -1.569 0.038 ----- -0.476 -0.194 0.769 RESID 218 (G): 0.039 ----- ----- 0.373 ----- -0.501 RESID 219 (T): 1.224 0.183 ----- -1.669 0.817 0.106 RESID 220 (F): -0.589 0.026 ----- -0.393 0.557 0.048 RESID 221 (W): -1.992 0.330 ----- -1.024 0.224 0.131 RESID 222 (S): -1.286 0.359 ----- -0.444 2.483 0.315 RESID 223 (N): 0.017 -0.223 ----- -0.901 -3.730 1.070 RESID 224 (N): ----- -0.585 ----- 1.144 -5.944 ----- RESID 225 (N): -3.637 -0.324 ----- 1.743 0.153 0.072 RESID 226 (G): -9.979 ----- ----- -0.473 ----- -1.030 RESID 227 (T): -8.309 -0.184 ----- 0.436 3.239 -0.651 RESID 228 (N): ----- -0.307 ----- -0.214 -0.304 ----- RESID 229 (Y): 2.571 0.040 ----- 2.778 -0.552 0.775 RESID 230 (T): -0.574 0.294 ----- -0.130 0.308 -0.294 RESID 231 (L): -1.784 0.017 ----- -0.569 0.407 1.178 RESID 232 (V): 2.028 0.370 ----- -0.473 2.290 0.481 RESID 233 (C): 0.133 0.695 ----- -2.015 1.638 -0.196 RESID 234 (Q): 4.452 0.605 ----- 0.136 1.139 1.164 RESID 235 (K): 1.416 -0.427 ----- 0.959 -0.548 0.395 RESID 236 (K): 4.671 -0.181 ----- -1.612 0.344 -0.176 DATA CS_STAT_INFO N RMS: 3.525 ppm Count: 127 Average Difference: 0.229 +/- 3.532 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 130 Average Difference: 0.006 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 136 Average Difference: -0.038 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 1.733 ppm Count: 130 Average Difference: -0.395 +/- 1.694 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 127 Average Difference: -0.153 +/- 0.631 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.846 -0.441 RESID 101 (M): CA 55.657 55.657 55.129 0.528 RESID 101 (M): CB 32.655 32.655 35.406 -2.751 RESID 102 (Q): N 122.307 122.307 125.454 -3.147 RESID 102 (Q): HA 4.371 4.371 4.404 -0.033 RESID 102 (Q): CA 55.931 55.931 56.355 -0.424 RESID 102 (Q): CB 29.369 29.369 29.199 0.170 RESID 102 (Q): H 8.489 8.489 8.643 -0.154 RESID 103 (T): N 116.150 116.150 118.611 -2.461 RESID 103 (T): HA 4.296 4.296 4.493 -0.197 RESID 103 (T): CA 61.955 61.955 61.706 0.249 RESID 103 (T): CB 69.897 69.897 70.345 -0.448 RESID 103 (T): H 8.182 8.182 7.990 0.192 RESID 104 (E): N 123.445 123.445 123.715 -0.270 RESID 104 (E): HA 4.281 4.281 3.956 0.325 RESID 104 (E): CA 56.205 56.205 57.097 -0.892 RESID 104 (E): CB 30.464 30.464 29.721 0.743 RESID 104 (E): H 8.423 8.423 8.844 -0.421 RESID 105 (E): N 122.562 122.562 116.626 5.936 RESID 105 (E): HA 4.351 4.351 3.865 0.486 RESID 105 (E): CA 55.931 55.931 56.766 -0.835 RESID 105 (E): CB 32.107 32.107 29.668 2.439 RESID 105 (E): H 8.340 8.340 8.437 -0.097 RESID 106 (Y): N 120.557 120.557 116.369 4.188 RESID 106 (Y): HA 5.020 5.020 3.956 1.064 RESID 106 (Y): CA 57.300 57.300 57.805 -0.505 RESID 106 (Y): CB 41.692 41.692 36.490 5.202 RESID 106 (Y): H 8.287 8.287 7.855 0.432 RESID 107 (V): N 117.827 117.827 117.130 0.697 RESID 107 (V): HA 4.613 4.613 4.416 0.197 RESID 107 (V): CA 59.491 59.491 58.790 0.701 RESID 107 (V): CB 35.393 35.393 35.776 -0.383 RESID 107 (V): H 9.187 9.187 7.178 2.009 RESID 108 (L): N 122.337 122.337 121.770 0.567 RESID 108 (L): HA 5.007 5.007 5.107 -0.100 RESID 108 (L): CA 53.193 53.193 53.675 -0.482 RESID 108 (L): CB 43.882 43.882 44.361 -0.478 RESID 108 (L): H 8.287 8.287 8.138 0.149 RESID 109 (S): N 118.013 118.013 116.786 1.227 RESID 109 (S): HA 4.851 4.851 4.860 -0.009 RESID 109 (S): CA 54.562 54.562 55.238 -0.676 RESID 109 (S): CB 64.420 64.420 63.662 0.758 RESID 109 (S): H 8.974 8.974 8.332 0.642 RESID 110 (P): HA 4.643 4.643 4.500 0.142 RESID 110 (P): CA 55.902 55.902 61.922 -6.020 RESID 110 (P): CB 30.672 30.672 31.969 -1.297 RESID 111 (L): N 122.242 122.242 120.754 1.488 RESID 111 (L): HA 4.664 4.664 4.734 -0.070 RESID 111 (L): CA 53.193 53.193 54.506 -1.313 RESID 111 (L): CB 40.870 40.870 41.737 -0.867 RESID 111 (L): H 8.460 8.460 7.894 0.566 RESID 112 (F): N 114.591 114.591 115.982 -1.391 RESID 112 (F): HA 4.976 4.976 4.886 0.090 RESID 112 (F): CA 54.288 54.288 55.287 -0.999 RESID 112 (F): CB 40.596 40.596 40.322 0.274 RESID 112 (F): H 6.530 6.530 7.035 -0.505 RESID 113 (D): N 120.637 120.637 121.419 -0.782 RESID 113 (D): HA 4.982 4.982 4.825 0.157 RESID 113 (D): CA 52.919 52.919 55.159 -2.240 RESID 113 (D): CB 43.335 43.335 41.541 1.794 RESID 113 (D): H 8.851 8.851 8.805 0.046 RESID 114 (L): N 122.704 122.704 124.027 -1.323 RESID 114 (L): HA 4.831 4.831 4.791 0.040 RESID 114 (L): CA 52.919 52.919 51.597 1.321 RESID 114 (L): CB 41.144 41.144 44.944 -3.800 RESID 114 (L): H 8.588 8.588 8.320 0.268 RESID 115 (P): HA 4.447 4.447 4.422 0.025 RESID 115 (P): CA 63.598 63.598 63.448 0.150 RESID 115 (P): CB 31.560 31.560 31.695 -0.135 RESID 116 (A): N 126.266 126.266 129.428 -3.162 RESID 116 (A): HA 4.224 4.224 4.275 -0.051 RESID 116 (A): CA 53.740 53.740 52.910 0.830 RESID 116 (A): CB 19.511 19.511 19.814 -0.303 RESID 116 (A): H 9.280 9.280 9.353 -0.073 RESID 117 (S): N 108.944 108.944 110.552 -1.608 RESID 117 (S): HA 4.727 4.727 4.644 0.083 RESID 117 (S): CA 56.205 56.205 56.280 -0.075 RESID 117 (S): CB 66.611 66.611 63.836 2.775 RESID 117 (S): H 7.564 7.564 7.441 0.123 RESID 118 (K): N 123.715 123.715 123.044 0.671 RESID 118 (K): HA 4.020 4.020 4.104 -0.084 RESID 118 (K): CA 59.217 59.217 59.252 -0.035 RESID 118 (K): CB 31.560 31.560 31.781 -0.221 RESID 118 (K): H 9.075 9.075 8.844 0.231 RESID 119 (E): N 119.273 119.273 120.493 -1.220 RESID 119 (E): HA 3.936 3.936 4.075 -0.139 RESID 119 (E): CA 60.586 60.586 59.540 1.046 RESID 119 (E): CB 28.821 28.821 28.938 -0.117 RESID 119 (E): H 8.670 8.670 7.743 0.927 RESID 120 (D): N 120.773 120.773 119.295 1.478 RESID 120 (D): HA 4.418 4.418 4.383 0.035 RESID 120 (D): CA 57.300 57.300 57.141 0.159 RESID 120 (D): CB 41.418 41.418 40.407 1.011 RESID 120 (D): H 7.834 7.834 8.322 -0.488 RESID 121 (L): N 120.542 120.542 120.738 -0.196 RESID 121 (L): HA 3.853 3.853 3.933 -0.080 RESID 121 (L): CA 58.943 58.943 57.777 1.166 RESID 121 (L): CB 41.418 41.418 42.192 -0.774 RESID 121 (L): H 7.891 7.891 8.200 -0.309 RESID 122 (M): N 115.657 115.657 116.570 -0.913 RESID 122 (M): HA 4.259 4.259 4.043 0.216 RESID 122 (M): CA 56.753 56.753 57.394 -0.641 RESID 122 (M): CB 29.917 29.917 31.241 -1.324 RESID 122 (M): H 8.551 8.551 8.079 0.472 RESID 123 (Q): N 119.199 119.199 115.698 3.501 RESID 123 (Q): HA 4.080 4.080 4.043 0.037 RESID 123 (Q): CA 59.217 59.217 58.731 0.486 RESID 123 (Q): CB 28.274 28.274 28.107 0.167 RESID 123 (Q): H 7.942 7.942 8.540 -0.598 RESID 124 (Q): N 118.714 118.714 117.694 1.020 RESID 124 (Q): HA 4.203 4.203 4.331 -0.128 RESID 124 (Q): CA 58.943 58.943 57.498 1.444 RESID 124 (Q): CB 29.095 29.095 28.724 0.371 RESID 124 (Q): H 7.905 7.905 7.695 0.210 RESID 125 (L): N 122.726 122.726 121.588 1.138 RESID 125 (L): HA 3.659 3.659 4.201 -0.542 RESID 125 (L): CA 57.574 57.574 56.168 1.406 RESID 125 (L): CB 42.513 42.513 41.643 0.870 RESID 125 (L): H 9.034 9.034 8.154 0.880 RESID 126 (Q): N 114.405 114.405 116.134 -1.729 RESID 126 (Q): HA 3.841 3.841 4.288 -0.447 RESID 126 (Q): CA 58.396 58.396 56.482 1.914 RESID 126 (Q): CB 28.000 28.000 28.808 -0.808 RESID 126 (Q): H 7.437 7.437 7.860 -0.423 RESID 127 (V): N 115.174 115.174 117.113 -1.939 RESID 127 (V): HA 3.960 3.960 4.160 -0.200 RESID 127 (V): CA 64.146 64.146 63.558 0.588 RESID 127 (V): CB 33.203 33.203 33.046 0.157 RESID 127 (V): H 7.056 7.056 7.705 -0.649 RESID 128 (Q): N 116.167 116.167 116.477 -0.310 RESID 128 (Q): HA 4.355 4.355 4.765 -0.410 RESID 128 (Q): CA 57.574 57.574 53.952 3.622 RESID 128 (Q): CB 30.738 30.738 27.471 3.267 RESID 128 (Q): H 8.323 8.323 7.938 0.385 RESID 129 (K): N 113.827 113.827 120.044 -6.217 RESID 129 (K): HA 3.646 3.646 3.960 -0.314 RESID 129 (K): CA 60.586 60.586 59.024 1.562 RESID 129 (K): CB 30.191 30.191 31.563 -1.372 RESID 129 (K): H 8.621 8.621 7.699 0.922 RESID 130 (A): N 120.394 120.394 119.985 0.409 RESID 130 (A): HA 4.976 4.976 4.620 0.356 RESID 130 (A): CA 51.002 51.002 50.803 0.199 RESID 130 (A): CB 22.249 22.249 19.090 3.159 RESID 130 (A): H 7.891 7.891 7.555 0.336 RESID 131 (M): N 117.794 117.794 120.855 -3.061 RESID 131 (M): HA 4.578 4.578 5.311 -0.733 RESID 131 (M): CA 54.836 54.836 53.743 1.093 RESID 131 (M): CB 38.132 38.132 37.143 0.989 RESID 131 (M): H 8.715 8.715 8.775 -0.060 RESID 132 (L): N 123.183 123.183 121.942 1.241 RESID 132 (L): HA 4.171 4.171 4.389 -0.218 RESID 132 (L): CA 55.931 55.931 55.791 0.140 RESID 132 (L): CB 43.335 43.335 42.813 0.522 RESID 132 (L): H 6.916 6.916 8.693 -1.777 RESID 133 (E): N 128.994 128.994 126.977 2.017 RESID 133 (E): HA 4.395 4.395 4.414 -0.019 RESID 133 (E): CA 57.026 57.026 57.160 -0.134 RESID 133 (E): CB 32.381 32.381 32.199 0.182 RESID 133 (E): H 9.586 9.586 9.320 0.266 RESID 134 (S): N 110.557 110.557 114.481 -3.924 RESID 134 (S): HA 4.768 4.768 4.790 -0.022 RESID 134 (S): CA 57.300 57.300 57.467 -0.167 RESID 134 (S): CB 65.241 65.241 66.288 -1.047 RESID 134 (S): H 7.782 7.782 7.751 0.031 RESID 135 (T): N 110.147 110.147 114.433 -4.286 RESID 135 (T): HA 5.054 5.054 5.275 -0.221 RESID 135 (T): CA 59.217 59.217 60.700 -1.483 RESID 135 (T): CB 72.909 72.909 71.317 1.592 RESID 135 (T): H 8.304 8.304 8.566 -0.262 RESID 136 (E): N 120.953 120.953 124.336 -3.383 RESID 136 (E): HA 4.524 4.524 5.171 -0.647 RESID 136 (E): CA 55.110 55.110 54.563 0.547 RESID 136 (E): CB 33.203 33.203 34.597 -1.395 RESID 136 (E): H 8.648 8.648 9.236 -0.588 RESID 137 (Y): N 126.389 126.389 118.783 7.606 RESID 137 (Y): HA 4.706 4.706 5.008 -0.302 RESID 137 (Y): CA 57.848 57.848 56.041 1.807 RESID 137 (Y): CB 38.406 38.406 40.386 -1.980 RESID 137 (Y): H 8.889 8.889 8.503 0.386 RESID 138 (V): N 127.128 127.128 122.961 4.167 RESID 138 (V): HA 4.273 4.273 4.309 -0.036 RESID 138 (V): CA 60.586 60.586 59.424 1.162 RESID 138 (V): CB 32.655 32.655 31.888 0.767 RESID 138 (V): H 7.828 7.828 8.845 -1.017 RESID 139 (P): HA 4.410 4.410 4.181 0.229 RESID 139 (P): CA 63.872 63.872 63.139 0.733 RESID 139 (P): CB 32.107 32.107 31.071 1.036 RESID 140 (G): N 111.669 111.669 115.870 -4.201 RESID 140 (G): CA 46.073 46.073 45.117 0.956 RESID 140 (G): H 8.869 8.869 8.236 0.633 RESID 141 (S): N 113.461 113.461 121.115 -7.654 RESID 141 (S): HA 4.854 4.854 4.424 0.430 RESID 141 (S): CA 57.300 57.300 58.960 -1.660 RESID 141 (S): CB 65.789 65.789 63.009 2.780 RESID 141 (S): H 7.852 7.852 7.994 -0.142 RESID 142 (T): N 117.213 117.213 123.629 -6.416 RESID 142 (T): HA 4.424 4.424 4.131 0.293 RESID 142 (T): CA 60.586 60.586 62.709 -2.123 RESID 142 (T): CB 66.884 66.884 67.907 -1.023 RESID 142 (T): H 8.722 8.722 8.308 0.414 RESID 143 (S): N 114.963 114.963 119.214 -4.251 RESID 143 (S): HA 5.512 5.512 5.005 0.507 RESID 143 (S): CA 56.753 56.753 56.655 0.098 RESID 143 (S): CB 66.337 66.337 65.737 0.600 RESID 143 (S): H 7.856 7.856 8.177 -0.321 RESID 144 (M): N 123.663 123.663 121.108 2.555 RESID 144 (M): HA 4.811 4.811 5.041 -0.230 RESID 144 (M): CA 54.014 54.014 53.873 0.141 RESID 144 (M): CB 37.036 37.036 35.870 1.166 RESID 144 (M): H 9.000 9.000 8.585 0.415 RESID 145 (K): N 125.649 125.649 128.214 -2.565 RESID 145 (K): HA 4.735 4.735 4.937 -0.202 RESID 145 (K): CA 54.288 54.288 54.199 0.089 RESID 145 (K): CB 34.846 34.846 34.405 0.441 RESID 145 (K): H 8.782 8.782 9.216 -0.434 RESID 146 (G): N 111.190 111.190 114.230 -3.040 RESID 146 (G): CA 43.882 43.882 43.605 0.277 RESID 146 (G): H 7.960 7.960 8.395 -0.435 RESID 147 (I): N 119.909 119.909 124.775 -4.866 RESID 147 (I): HA 4.841 4.841 5.248 -0.407 RESID 147 (I): CA 58.396 58.396 58.990 -0.594 RESID 147 (I): CB 38.132 38.132 40.458 -2.326 RESID 147 (I): H 8.070 8.070 9.052 -0.982 RESID 148 (I): N 129.024 129.024 128.481 0.543 RESID 148 (I): HA 4.521 4.521 4.642 -0.121 RESID 148 (I): CA 59.217 59.217 60.231 -1.014 RESID 148 (I): CB 41.965 41.965 40.406 1.559 RESID 148 (I): H 9.848 9.848 9.537 0.311 RESID 149 (R): N 128.476 128.476 128.625 -0.149 RESID 149 (R): HA 5.242 5.242 5.308 -0.066 RESID 149 (R): CA 53.193 53.193 54.112 -0.919 RESID 149 (R): CB 31.286 31.286 31.361 -0.075 RESID 149 (R): H 8.847 8.847 9.240 -0.393 RESID 150 (V): N 117.388 117.388 122.289 -4.901 RESID 150 (V): HA 5.157 5.157 5.111 0.046 RESID 150 (V): CA 57.574 57.574 58.655 -1.081 RESID 150 (V): CB 34.024 34.024 34.943 -0.919 RESID 150 (V): H 8.866 8.866 8.998 -0.132 RESID 151 (L): N 121.468 121.468 123.690 -2.222 RESID 151 (L): HA 4.420 4.420 4.462 -0.042 RESID 151 (L): CA 54.288 54.288 53.428 0.860 RESID 151 (L): CB 44.430 44.430 42.282 2.148 RESID 151 (L): H 8.405 8.405 7.787 0.618 RESID 152 (N): N 127.400 127.400 124.376 3.024 RESID 152 (N): HA 4.682 4.682 4.772 -0.090 RESID 152 (N): CA 53.467 53.467 53.677 -0.210 RESID 152 (N): CB 35.941 35.941 38.232 -2.291 RESID 152 (N): H 9.019 9.019 8.517 0.502 RESID 153 (I): N 119.199 119.199 118.557 0.642 RESID 153 (I): HA 4.302 4.302 4.472 -0.170 RESID 153 (I): CA 61.408 61.408 60.815 0.593 RESID 153 (I): CB 39.227 39.227 39.216 0.011 RESID 153 (I): H 7.922 7.922 7.680 0.242 RESID 154 (S): N 112.583 112.583 116.118 -3.535 RESID 154 (S): HA 4.535 4.535 4.770 -0.235 RESID 154 (S): CA 57.026 57.026 57.052 -0.026 RESID 154 (S): CB 65.515 65.515 65.289 0.226 RESID 154 (S): H 7.393 7.393 7.894 -0.501 RESID 155 (F): N 123.790 123.790 124.338 -0.548 RESID 155 (F): HA 4.422 4.422 4.222 0.200 RESID 155 (F): CA 60.312 60.312 59.420 0.892 RESID 155 (F): CB 38.953 38.953 38.255 0.698 RESID 155 (F): H 8.744 8.744 8.700 0.044 RESID 156 (E): N 119.425 119.425 121.694 -2.269 RESID 156 (E): HA 4.279 4.279 4.434 -0.155 RESID 156 (E): CA 56.479 56.479 55.462 1.017 RESID 156 (E): CB 29.917 29.917 29.356 0.561 RESID 156 (E): H 8.365 8.365 7.420 0.945 RESID 157 (K): N 122.539 122.539 123.234 -0.695 RESID 157 (K): HA 4.912 4.912 4.630 0.282 RESID 157 (K): CA 55.657 55.657 54.614 1.043 RESID 157 (K): CB 37.036 37.036 34.759 2.277 RESID 157 (K): H 8.172 8.172 8.291 -0.119 RESID 158 (L): N 122.891 122.891 125.986 -3.095 RESID 158 (L): HA 4.380 4.380 4.629 -0.249 RESID 158 (L): CA 54.836 54.836 53.226 1.610 RESID 158 (L): CB 46.347 46.347 44.293 2.054 RESID 158 (L): H 8.542 8.542 8.956 -0.414 RESID 159 (V): N 123.985 123.985 125.943 -1.958 RESID 159 (V): HA 4.426 4.426 4.289 0.137 RESID 159 (V): CA 61.134 61.134 61.562 -0.428 RESID 159 (V): CB 33.477 33.477 31.482 1.995 RESID 159 (V): H 8.722 8.722 8.552 0.170 RESID 160 (Y): N 123.086 123.086 128.046 -4.960 RESID 160 (Y): HA 5.334 5.334 4.915 0.419 RESID 160 (Y): CA 55.383 55.383 57.277 -1.894 RESID 160 (Y): CB 42.239 42.239 40.558 1.681 RESID 160 (Y): H 9.036 9.036 8.963 0.073 RESID 161 (V): N 121.753 121.753 125.621 -3.868 RESID 161 (V): HA 4.394 4.394 4.624 -0.230 RESID 161 (V): CA 61.408 61.408 61.747 -0.339 RESID 161 (V): CB 32.929 32.929 32.219 0.710 RESID 161 (V): H 9.291 9.291 9.378 -0.087 RESID 162 (R): N 129.832 129.832 127.298 2.534 RESID 162 (R): HA 5.475 5.475 5.206 0.269 RESID 162 (R): CA 55.110 55.110 55.161 -0.051 RESID 162 (R): CB 31.286 31.286 33.968 -2.682 RESID 162 (R): H 8.857 8.857 9.427 -0.570 RESID 163 (M): N 125.116 125.116 120.940 4.176 RESID 163 (M): HA 5.978 5.978 5.465 0.512 RESID 163 (M): CA 53.193 53.193 53.162 0.031 RESID 163 (M): CB 38.406 38.406 36.349 2.058 RESID 163 (M): H 9.483 9.483 8.464 1.019 RESID 164 (S): N 112.107 112.107 114.244 -2.137 RESID 164 (S): HA 4.554 4.554 4.497 0.057 RESID 164 (S): CA 57.026 57.026 57.182 -0.156 RESID 164 (S): CB 64.146 64.146 64.568 -0.422 RESID 164 (S): H 8.636 8.636 8.307 0.329 RESID 165 (L): N 128.731 128.731 127.566 1.165 RESID 165 (L): HA 4.874 4.874 4.622 0.252 RESID 165 (L): CA 54.288 54.288 54.436 -0.148 RESID 165 (L): CB 42.513 42.513 41.729 0.784 RESID 165 (L): H 9.082 9.082 8.752 0.330 RESID 166 (D): N 121.872 121.872 119.200 2.672 RESID 166 (D): HA 4.750 4.750 4.657 0.093 RESID 166 (D): CA 52.097 52.097 53.700 -1.603 RESID 166 (D): CB 40.049 40.049 43.177 -3.128 RESID 166 (D): H 8.276 8.276 7.431 0.845 RESID 167 (D): N 118.123 118.123 120.005 -1.882 RESID 167 (D): HA 4.136 4.136 4.582 -0.446 RESID 167 (D): CA 56.205 56.205 56.118 0.087 RESID 167 (D): CB 38.679 38.679 40.700 -2.021 RESID 167 (D): H 8.908 8.908 8.768 0.140 RESID 168 (W): N 108.312 108.312 114.666 -6.354 RESID 168 (W): HA 3.802 3.802 4.339 -0.537 RESID 168 (W): CA 58.669 58.669 57.775 0.894 RESID 168 (W): CB 24.166 24.166 26.024 -1.858 RESID 168 (W): H 8.260 8.260 7.446 0.814 RESID 169 (Q): N 123.579 123.579 116.333 7.246 RESID 169 (Q): HA 4.101 4.101 4.389 -0.288 RESID 169 (Q): CA 59.491 59.491 56.816 2.675 RESID 169 (Q): CB 28.548 28.548 29.060 -0.512 RESID 169 (Q): H 7.656 7.656 8.369 -0.713 RESID 170 (T): N 113.203 113.203 114.590 -1.387 RESID 170 (T): HA 4.487 4.487 4.599 -0.112 RESID 170 (T): CA 60.860 60.860 61.089 -0.229 RESID 170 (T): CB 72.909 72.909 71.001 1.908 RESID 170 (T): H 9.892 9.892 7.728 2.164 RESID 171 (H): N 113.176 113.176 117.825 -4.649 RESID 171 (H): HA 5.393 5.393 5.194 0.199 RESID 171 (H): CA 55.383 55.383 55.070 0.313 RESID 171 (H): CB 33.203 33.203 31.548 1.655 RESID 171 (H): H 7.870 7.870 8.126 -0.256 RESID 172 (Y): N 118.397 118.397 117.900 0.497 RESID 172 (Y): HA 4.750 4.750 4.800 -0.050 RESID 172 (Y): CA 57.300 57.300 55.481 1.819 RESID 172 (Y): CB 41.692 41.692 38.570 3.122 RESID 172 (Y): H 9.040 9.040 8.565 0.475 RESID 173 (D): N 124.367 124.367 121.457 2.910 RESID 173 (D): HA 5.653 5.653 4.640 1.013 RESID 173 (D): CA 53.467 53.467 55.997 -2.530 RESID 173 (D): CB 41.965 41.965 39.327 2.638 RESID 173 (D): H 8.454 8.454 8.652 -0.198 RESID 174 (I): N 125.740 125.740 121.398 4.342 RESID 174 (I): HA 4.227 4.227 4.143 0.084 RESID 174 (I): CA 60.586 60.586 60.725 -0.139 RESID 174 (I): CB 41.144 41.144 39.214 1.930 RESID 174 (I): H 9.567 9.567 8.877 0.690 RESID 175 (L): N 129.668 129.668 130.273 -0.605 RESID 175 (L): HA 4.195 4.195 4.291 -0.096 RESID 175 (L): CA 55.110 55.110 54.084 1.026 RESID 175 (L): CB 42.239 42.239 42.696 -0.457 RESID 175 (L): H 8.662 8.662 8.548 0.114 RESID 176 (A): N 132.270 132.270 130.604 1.666 RESID 176 (A): HA 4.711 4.711 4.571 0.140 RESID 176 (A): CA 51.550 51.550 51.504 0.046 RESID 176 (A): CB 19.785 19.785 20.108 -0.323 RESID 176 (A): H 8.921 8.921 8.800 0.121 RESID 177 (E): N 120.299 120.299 124.794 -4.495 RESID 177 (E): HA 4.754 4.754 4.461 0.293 RESID 177 (E): CA 54.836 54.836 55.080 -0.244 RESID 177 (E): CB 32.655 32.655 30.631 2.024 RESID 177 (E): H 9.131 9.131 9.005 0.126 RESID 178 (Y): N 127.129 127.129 127.954 -0.825 RESID 178 (Y): HA 3.272 3.272 3.327 -0.055 RESID 178 (Y): CA 58.396 58.396 58.492 -0.096 RESID 178 (Y): CB 38.132 38.132 38.391 -0.259 RESID 178 (Y): H 9.078 9.078 8.728 0.350 RESID 179 (V): N 132.469 132.469 129.687 2.782 RESID 179 (V): HA 3.935 3.935 4.055 -0.120 RESID 179 (V): CA 59.765 59.765 59.762 0.003 RESID 179 (V): CB 31.012 31.012 32.181 -1.169 RESID 179 (V): H 7.741 7.741 8.270 -0.529 RESID 180 (P): HA 3.996 3.996 4.178 -0.182 RESID 180 (P): CA 63.598 63.598 63.822 -0.224 RESID 180 (P): CB 32.107 32.107 31.139 0.968 RESID 181 (N): N 115.296 115.296 118.774 -3.478 RESID 181 (N): HA 4.488 4.488 4.445 0.043 RESID 181 (N): CA 54.562 54.562 54.367 0.195 RESID 181 (N): CB 37.584 37.584 37.420 0.163 RESID 181 (N): H 8.698 8.698 8.528 0.170 RESID 182 (S): N 112.170 112.170 113.292 -1.122 RESID 182 (S): HA 4.150 4.150 4.373 -0.223 RESID 182 (S): CA 59.491 59.491 59.432 0.059 RESID 182 (S): CB 63.872 63.872 63.677 0.195 RESID 182 (S): H 7.754 7.754 7.847 -0.093 RESID 183 (C): N 124.382 124.382 122.762 1.620 RESID 183 (C): HA 5.252 5.252 5.347 -0.095 RESID 183 (C): CA 59.217 59.217 57.801 1.416 RESID 183 (C): CB 28.548 28.548 28.250 0.298 RESID 183 (C): H 8.115 8.115 7.547 0.568 RESID 184 (D): N 130.284 130.284 127.655 2.629 RESID 184 (D): HA 4.894 4.894 4.733 0.161 RESID 184 (D): CA 52.371 52.371 54.210 -1.839 RESID 184 (D): CB 40.322 40.322 40.289 0.032 RESID 184 (D): H 8.748 8.748 8.355 0.393 RESID 185 (G): N 113.783 113.783 110.785 2.998 RESID 185 (G): CA 45.799 45.799 46.434 -0.634 RESID 185 (G): H 8.727 8.727 8.700 0.027 RESID 186 (E): N 120.957 120.957 121.182 -0.225 RESID 186 (E): HA 4.417 4.417 4.332 0.085 RESID 186 (E): CA 58.122 58.122 58.468 -0.346 RESID 186 (E): CB 31.834 31.834 30.998 0.835 RESID 186 (E): H 8.075 8.075 8.253 -0.178 RESID 187 (T): N 111.439 111.439 109.270 2.169 RESID 187 (T): HA 5.408 5.408 5.061 0.347 RESID 187 (T): CA 59.765 59.765 60.022 -0.257 RESID 187 (T): CB 74.004 74.004 72.308 1.696 RESID 187 (T): H 8.859 8.859 7.639 1.220 RESID 188 (D): N 117.200 117.200 119.769 -2.569 RESID 188 (D): HA 4.929 4.929 5.198 -0.269 RESID 188 (D): CA 53.740 53.740 53.883 -0.143 RESID 188 (D): CB 47.442 47.442 45.120 2.322 RESID 188 (D): H 8.265 8.265 8.969 -0.704 RESID 189 (Q): N 114.492 114.492 118.321 -3.829 RESID 189 (Q): HA 5.647 5.647 5.731 -0.084 RESID 189 (Q): CA 54.288 54.288 54.775 -0.487 RESID 189 (Q): CB 32.381 32.381 32.743 -0.362 RESID 189 (Q): H 8.130 8.130 8.544 -0.414 RESID 190 (F): N 118.210 118.210 122.540 -4.330 RESID 190 (F): HA 5.087 5.087 5.345 -0.258 RESID 190 (F): CA 55.931 55.931 55.899 0.032 RESID 190 (F): CB 44.156 44.156 43.576 0.580 RESID 190 (F): H 9.135 9.135 9.618 -0.483 RESID 191 (S): N 117.213 117.213 115.391 1.822 RESID 191 (S): HA 5.711 5.711 6.079 -0.368 RESID 191 (S): CA 56.205 56.205 56.578 -0.373 RESID 191 (S): CB 67.158 67.158 67.011 0.147 RESID 191 (S): H 10.154 10.154 9.211 0.943 RESID 192 (F): N 116.627 116.627 116.062 0.565 RESID 192 (F): HA 5.079 5.079 5.046 0.033 RESID 192 (F): CA 56.205 56.205 56.502 -0.297 RESID 192 (F): CB 41.418 41.418 41.699 -0.281 RESID 192 (F): H 8.370 8.370 8.894 -0.524 RESID 193 (K): N 120.052 120.052 118.515 1.537 RESID 193 (K): HA 4.993 4.993 5.261 -0.268 RESID 193 (K): CA 54.836 54.836 54.027 0.809 RESID 193 (K): CB 36.215 36.215 36.047 0.168 RESID 193 (K): H 8.258 8.258 8.268 -0.010 RESID 194 (I): N 122.112 122.112 121.175 0.937 RESID 194 (I): HA 4.297 4.297 4.575 -0.278 RESID 194 (I): CA 60.312 60.312 59.456 0.856 RESID 194 (I): CB 42.787 42.787 41.727 1.060 RESID 194 (I): H 8.506 8.506 8.337 0.169 RESID 195 (S): N 120.869 120.869 117.575 3.294 RESID 195 (S): HA 5.037 5.037 4.313 0.724 RESID 195 (S): CA 57.026 57.026 58.956 -1.930 RESID 195 (S): CB 65.241 65.241 63.090 2.151 RESID 195 (S): H 8.476 8.476 8.326 0.150 RESID 196 (L): N 124.651 124.651 120.328 4.323 RESID 196 (L): HA 4.727 4.727 4.232 0.495 RESID 196 (L): CA 54.014 54.014 55.913 -1.899 RESID 196 (L): CB 43.608 43.608 41.747 1.861 RESID 196 (L): H 8.235 8.235 8.045 0.190 RESID 197 (V): N 118.330 118.330 113.820 4.510 RESID 197 (V): HA 4.678 4.678 4.640 0.038 RESID 197 (V): CA 58.396 58.396 58.237 0.159 RESID 197 (V): CB 32.107 32.107 31.988 0.118 RESID 197 (V): H 8.085 8.085 7.746 0.339 RESID 198 (P): HA 4.574 4.574 4.631 -0.057 RESID 198 (P): CA 62.503 62.503 66.140 -3.637 RESID 198 (P): CB 32.381 32.381 30.144 2.237 RESID 199 (P): HA 4.463 4.463 4.268 0.195 RESID 199 (P): CA 63.872 63.872 64.929 -1.057 RESID 199 (P): CB 33.203 33.203 31.392 1.811 RESID 200 (Y): N 123.827 123.827 115.033 8.794 RESID 200 (Y): HA 4.307 4.307 4.726 -0.419 RESID 200 (Y): CA 58.669 58.669 59.014 -0.345 RESID 200 (Y): CB 38.406 38.406 40.170 -1.764 RESID 200 (Y): H 8.639 8.639 7.739 0.900 RESID 201 (Q): N 119.372 119.372 118.699 0.673 RESID 201 (Q): HA 3.944 3.944 4.502 -0.558 RESID 201 (Q): CA 54.836 54.836 55.484 -0.648 RESID 201 (Q): CB 28.000 28.000 30.951 -2.951 RESID 201 (Q): H 7.122 7.122 7.597 -0.475 RESID 202 (K): N 123.738 123.738 128.162 -4.424 RESID 202 (K): HA 4.135 4.135 4.468 -0.333 RESID 202 (K): CA 55.110 55.110 55.713 -0.603 RESID 202 (K): CB 34.298 34.298 30.940 3.358 RESID 202 (K): H 7.218 7.218 8.534 -1.316 RESID 203 (D): N 122.644 122.644 120.904 1.740 RESID 203 (D): HA 4.422 4.422 4.607 -0.185 RESID 203 (D): CA 56.205 56.205 54.852 1.353 RESID 203 (D): CB 41.692 41.692 41.636 0.056 RESID 203 (D): H 8.812 8.812 8.151 0.661 RESID 204 (G): N 114.956 114.956 106.050 8.906 RESID 204 (G): CA 45.525 45.525 44.544 0.981 RESID 204 (G): H 9.092 9.092 7.664 1.428 RESID 205 (S): N 117.200 117.200 120.867 -3.667 RESID 205 (S): HA 4.463 4.463 4.389 0.074 RESID 205 (S): CA 59.765 59.765 59.408 0.357 RESID 205 (S): CB 64.146 64.146 63.834 0.312 RESID 205 (S): H 7.865 7.865 8.514 -0.649 RESID 206 (K): N 122.239 122.239 118.522 3.717 RESID 206 (K): HA 5.315 5.315 4.007 1.308 RESID 206 (K): CA 55.110 55.110 56.502 -1.392 RESID 206 (K): CB 35.393 35.393 29.522 5.871 RESID 206 (K): H 8.603 8.603 8.404 0.199 RESID 207 (V): N 121.460 121.460 118.103 3.357 RESID 207 (V): HA 4.541 4.541 4.311 0.230 RESID 207 (V): CA 60.586 60.586 59.938 0.648 RESID 207 (V): CB 35.120 35.120 36.143 -1.023 RESID 207 (V): H 8.955 8.955 7.504 1.451 RESID 208 (E): N 124.434 124.434 128.126 -3.692 RESID 208 (E): HA 5.900 5.900 5.073 0.827 RESID 208 (E): CA 54.288 54.288 54.753 -0.465 RESID 208 (E): CB 35.120 35.120 30.113 5.007 RESID 208 (E): H 8.220 8.220 8.622 -0.402 RESID 209 (F): N 115.263 115.263 122.492 -7.229 RESID 209 (F): HA 6.474 6.474 5.965 0.509 RESID 209 (F): CA 56.205 56.205 55.407 0.798 RESID 209 (F): CB 42.513 42.513 42.882 -0.369 RESID 209 (F): H 9.581 9.581 8.679 0.902 RESID 210 (C): N 115.055 115.055 115.049 0.006 RESID 210 (C): HA 5.133 5.133 4.893 0.240 RESID 210 (C): CA 55.931 55.931 56.615 -0.684 RESID 210 (C): CB 30.738 30.738 31.620 -0.882 RESID 210 (C): H 9.632 9.632 9.568 0.064 RESID 211 (I): N 120.292 120.292 120.411 -0.119 RESID 211 (I): HA 4.826 4.826 4.961 -0.135 RESID 211 (I): CA 60.860 60.860 60.556 0.304 RESID 211 (I): CB 41.418 41.418 40.068 1.351 RESID 211 (I): H 9.042 9.042 9.045 -0.003 RESID 212 (R): N 128.279 128.279 127.636 0.643 RESID 212 (R): HA 4.210 4.210 3.711 0.499 RESID 212 (R): CA 54.562 54.562 54.197 0.365 RESID 212 (R): CB 32.929 32.929 30.509 2.420 RESID 212 (R): H 9.115 9.115 9.083 0.032 RESID 213 (Y): N 129.561 129.561 130.324 -0.763 RESID 213 (Y): HA 5.469 5.469 5.200 0.269 RESID 213 (Y): CA 52.645 52.645 55.014 -2.369 RESID 213 (Y): CB 39.501 39.501 38.581 0.920 RESID 213 (Y): H 9.255 9.255 8.713 0.542 RESID 214 (E): N 127.490 127.490 127.857 -0.367 RESID 214 (E): HA 4.528 4.528 4.290 0.238 RESID 214 (E): CA 55.931 55.931 56.664 -0.733 RESID 214 (E): CB 30.738 30.738 30.618 0.120 RESID 214 (E): H 9.442 9.442 8.468 0.974 RESID 215 (T): N 112.986 112.986 116.440 -3.454 RESID 215 (T): HA 5.064 5.064 4.656 0.408 RESID 215 (T): CA 59.765 59.765 59.527 0.238 RESID 215 (T): CB 73.183 73.183 70.783 2.400 RESID 215 (T): H 7.566 7.566 8.257 -0.691 RESID 216 (S): N 113.374 113.374 116.057 -2.683 RESID 216 (S): HA 4.360 4.360 4.502 -0.142 RESID 216 (S): CA 60.039 60.039 58.909 1.130 RESID 216 (S): CB 62.777 62.777 63.533 -0.756 RESID 216 (S): H 8.069 8.069 8.056 0.013 RESID 217 (V): N 112.866 112.866 117.482 -4.616 RESID 217 (V): HA 4.534 4.534 4.458 0.076 RESID 217 (V): CA 60.586 60.586 60.763 -0.177 RESID 217 (V): CB 31.286 31.286 32.047 -0.761 RESID 217 (V): H 7.965 7.965 7.486 0.479 RESID 218 (G): N 109.366 109.366 109.516 -0.150 RESID 218 (G): CA 44.430 44.430 44.370 0.061 RESID 218 (G): H 6.900 6.900 7.597 -0.697 RESID 219 (T): N 119.025 119.025 119.626 -0.601 RESID 219 (T): HA 4.779 4.779 4.493 0.286 RESID 219 (T): CA 61.682 61.682 63.762 -2.080 RESID 219 (T): CB 69.897 69.897 69.037 0.860 RESID 219 (T): H 8.128 8.128 8.225 -0.097 RESID 220 (F): N 127.441 127.441 128.244 -0.803 RESID 220 (F): HA 4.859 4.859 4.786 0.073 RESID 220 (F): CA 56.753 56.753 57.206 -0.453 RESID 220 (F): CB 41.418 41.418 39.597 1.821 RESID 220 (F): H 9.157 9.157 9.126 0.031 RESID 221 (W): N 123.708 123.708 126.076 -2.368 RESID 221 (W): HA 5.606 5.606 5.186 0.420 RESID 221 (W): CA 55.931 55.931 57.003 -1.072 RESID 221 (W): CB 31.012 31.012 30.512 0.500 RESID 221 (W): H 9.078 9.078 8.683 0.395 RESID 222 (S): N 118.923 118.923 120.932 -2.009 RESID 222 (S): HA 5.132 5.132 4.629 0.503 RESID 222 (S): CA 57.026 57.026 57.843 -0.817 RESID 222 (S): CB 64.968 64.968 62.382 2.586 RESID 222 (S): H 9.642 9.642 8.733 0.909 RESID 223 (N): N 124.936 124.936 123.489 1.447 RESID 223 (N): HA 4.670 4.670 4.807 -0.137 RESID 223 (N): CA 51.550 51.550 52.425 -0.875 RESID 223 (N): CB 37.858 37.858 40.271 -2.413 RESID 223 (N): H 9.004 9.004 7.945 1.059 RESID 224 (N): HA 4.190 4.190 4.812 -0.622 RESID 224 (N): CA 52.371 52.371 54.875 -2.504 RESID 224 (N): CB 35.667 35.667 39.865 -4.198 RESID 225 (N): N 115.920 115.920 115.524 0.396 RESID 225 (N): HA 4.327 4.327 4.648 -0.321 RESID 225 (N): CA 54.288 54.288 53.586 0.702 RESID 225 (N): CB 37.310 37.310 38.563 -1.254 RESID 225 (N): H 8.768 8.768 8.080 0.688 RESID 226 (G): N 104.550 104.550 108.937 -4.387 RESID 226 (G): CA 45.251 45.251 45.803 -0.552 RESID 226 (G): H 7.444 7.444 8.144 -0.700 RESID 227 (T): N 111.964 111.964 117.046 -5.082 RESID 227 (T): HA 4.298 4.298 4.458 -0.160 RESID 227 (T): CA 61.682 61.682 61.518 0.164 RESID 227 (T): CB 70.444 70.444 68.720 1.724 RESID 227 (T): H 7.176 7.176 8.009 -0.833 RESID 228 (N): HA 4.015 4.015 4.607 -0.592 RESID 228 (N): CA 55.110 55.110 54.574 0.536 RESID 228 (N): CB 38.406 38.406 39.096 -0.690 RESID 229 (Y): N 119.605 119.605 119.339 0.266 RESID 229 (Y): HA 3.896 3.896 3.979 -0.083 RESID 229 (Y): CA 58.669 58.669 55.081 3.588 RESID 229 (Y): CB 37.036 37.036 36.158 0.878 RESID 229 (Y): H 8.355 8.355 7.713 0.642 RESID 230 (T): N 118.972 118.972 120.128 -1.156 RESID 230 (T): HA 5.558 5.558 5.454 0.104 RESID 230 (T): CA 62.503 62.503 61.923 0.580 RESID 230 (T): CB 70.444 70.444 70.165 0.279 RESID 230 (T): H 8.069 8.069 8.651 -0.582 RESID 231 (L): N 125.108 125.108 121.944 3.164 RESID 231 (L): HA 5.262 5.262 5.444 -0.182 RESID 231 (L): CA 53.193 53.193 53.392 -0.199 RESID 231 (L): CB 46.347 46.347 46.433 -0.086 RESID 231 (L): H 9.366 9.366 8.051 1.315 RESID 232 (V): N 118.868 118.868 114.195 4.673 RESID 232 (V): HA 4.981 4.981 4.645 0.336 RESID 232 (V): CA 59.491 59.491 59.688 -0.197 RESID 232 (V): CB 35.120 35.120 34.358 0.762 RESID 232 (V): H 9.057 9.057 8.417 0.640 RESID 233 (C): N 127.646 127.646 127.045 0.601 RESID 233 (C): HA 5.037 5.037 4.459 0.578 RESID 233 (C): CA 58.122 58.122 59.281 -1.159 RESID 233 (C): CB 27.452 27.452 24.728 2.724 RESID 233 (C): H 8.975 8.975 8.824 0.151 RESID 234 (Q): N 127.581 127.581 125.197 2.384 RESID 234 (Q): HA 5.188 5.188 4.705 0.483 RESID 234 (Q): CA 54.014 54.014 54.219 -0.205 RESID 234 (Q): CB 32.655 32.655 31.614 1.041 RESID 234 (Q): H 9.224 9.224 7.835 1.389 RESID 235 (K): N 124.479 124.479 121.987 2.492 RESID 235 (K): HA 4.030 4.030 4.809 -0.779 RESID 235 (K): CA 56.753 56.753 55.252 1.501 RESID 235 (K): CB 33.203 33.203 34.093 -0.890 RESID 235 (K): H 8.909 8.909 8.422 0.487 RESID 236 (K): N 127.561 127.561 120.603 6.958 RESID 236 (K): HA 4.066 4.066 4.018 0.048 RESID 236 (K): CA 56.752 56.752 58.662 -1.910 RESID 236 (K): CB 33.395 33.395 32.651 0.744 RESID 236 (K): H 8.419 8.419 8.438 -0.019 N HA C CA CB H RESID 102 (Q): -3.147 -0.033 ----- -0.424 0.170 -0.154 RESID 103 (T): -2.461 -0.197 ----- 0.249 -0.448 0.192 RESID 104 (E): -0.270 0.325 ----- -0.892 0.743 -0.421 RESID 105 (E): 5.936 0.486 ----- -0.835 2.439 -0.097 RESID 106 (Y): 4.188 1.064 ----- -0.505 5.202 0.432 RESID 107 (V): 0.697 0.197 ----- 0.701 -0.383 2.009 RESID 108 (L): 0.567 -0.100 ----- -0.482 -0.478 0.149 RESID 109 (S): 1.227 -0.009 ----- -0.676 0.758 0.642 RESID 110 (P): ----- 0.142 ----- -6.020 -1.297 ----- RESID 111 (L): 1.488 -0.070 ----- -1.313 -0.867 0.566 RESID 112 (F): -1.391 0.090 ----- -0.999 0.274 -0.505 RESID 113 (D): -0.782 0.157 ----- -2.240 1.794 0.046 RESID 114 (L): -1.323 0.040 ----- 1.321 -3.800 0.268 RESID 115 (P): ----- 0.025 ----- 0.150 -0.135 ----- RESID 116 (A): -3.162 -0.051 ----- 0.830 -0.303 -0.073 RESID 117 (S): -1.608 0.083 ----- -0.075 2.775 0.123 RESID 118 (K): 0.671 -0.084 ----- -0.035 -0.221 0.231 RESID 119 (E): -1.220 -0.139 ----- 1.046 -0.117 0.927 RESID 120 (D): 1.478 0.035 ----- 0.159 1.011 -0.488 RESID 121 (L): -0.196 -0.080 ----- 1.166 -0.774 -0.309 RESID 122 (M): -0.913 0.216 ----- -0.641 -1.324 0.472 RESID 123 (Q): 3.501 0.037 ----- 0.486 0.167 -0.598 RESID 124 (Q): 1.020 -0.128 ----- 1.444 0.371 0.210 RESID 125 (L): 1.138 -0.542 ----- 1.406 0.870 0.880 RESID 126 (Q): -1.729 -0.447 ----- 1.914 -0.808 -0.423 RESID 127 (V): -1.939 -0.200 ----- 0.588 0.157 -0.649 RESID 128 (Q): -0.310 -0.410 ----- 3.622 3.267 0.385 RESID 129 (K): -6.217 -0.314 ----- 1.562 -1.372 0.922 RESID 130 (A): 0.409 0.356 ----- 0.199 3.159 0.336 RESID 131 (M): -3.061 -0.733 ----- 1.093 0.989 -0.060 RESID 132 (L): 1.241 -0.218 ----- 0.140 0.522 -1.777 RESID 133 (E): 2.017 -0.019 ----- -0.134 0.182 0.266 RESID 134 (S): -3.924 -0.022 ----- -0.167 -1.047 0.031 RESID 135 (T): -4.286 -0.221 ----- -1.483 1.592 -0.262 RESID 136 (E): -3.383 -0.647 ----- 0.547 -1.395 -0.588 RESID 137 (Y): 7.606 -0.302 ----- 1.807 -1.980 0.386 RESID 138 (V): 4.167 -0.036 ----- 1.162 0.767 -1.017 RESID 139 (P): ----- 0.229 ----- 0.733 1.036 ----- RESID 140 (G): -4.201 ----- ----- 0.956 ----- 0.633 RESID 141 (S): -7.654 0.430 ----- -1.660 2.780 -0.142 RESID 142 (T): -6.416 0.293 ----- -2.123 -1.023 0.414 RESID 143 (S): -4.251 0.507 ----- 0.098 0.600 -0.321 RESID 144 (M): 2.555 -0.230 ----- 0.141 1.166 0.415 RESID 145 (K): -2.565 -0.202 ----- 0.089 0.441 -0.434 RESID 146 (G): -3.040 ----- ----- 0.277 ----- -0.435 RESID 147 (I): -4.866 -0.407 ----- -0.594 -2.326 -0.982 RESID 148 (I): 0.543 -0.121 ----- -1.014 1.559 0.311 RESID 149 (R): -0.149 -0.066 ----- -0.919 -0.075 -0.393 RESID 150 (V): -4.901 0.046 ----- -1.081 -0.919 -0.132 RESID 151 (L): -2.222 -0.042 ----- 0.860 2.148 0.618 RESID 152 (N): 3.024 -0.090 ----- -0.210 -2.291 0.502 RESID 153 (I): 0.642 -0.170 ----- 0.593 0.011 0.242 RESID 154 (S): -3.535 -0.235 ----- -0.026 0.226 -0.501 RESID 155 (F): -0.548 0.200 ----- 0.892 0.698 0.044 RESID 156 (E): -2.269 -0.155 ----- 1.017 0.561 0.945 RESID 157 (K): -0.695 0.282 ----- 1.043 2.277 -0.119 RESID 158 (L): -3.095 -0.249 ----- 1.610 2.054 -0.414 RESID 159 (V): -1.958 0.137 ----- -0.428 1.995 0.170 RESID 160 (Y): -4.960 0.419 ----- -1.894 1.681 0.073 RESID 161 (V): -3.868 -0.230 ----- -0.339 0.710 -0.087 RESID 162 (R): 2.534 0.269 ----- -0.051 -2.682 -0.570 RESID 163 (M): 4.176 0.512 ----- 0.031 2.058 1.019 RESID 164 (S): -2.137 0.057 ----- -0.156 -0.422 0.329 RESID 165 (L): 1.165 0.252 ----- -0.148 0.784 0.330 RESID 166 (D): 2.672 0.093 ----- -1.603 -3.128 0.845 RESID 167 (D): -1.882 -0.446 ----- 0.087 -2.021 0.140 RESID 168 (W): -6.354 -0.537 ----- 0.894 -1.858 0.814 RESID 169 (Q): 7.246 -0.288 ----- 2.675 -0.512 -0.713 RESID 170 (T): -1.387 -0.112 ----- -0.229 1.908 2.164 RESID 171 (H): -4.649 0.199 ----- 0.313 1.655 -0.256 RESID 172 (Y): 0.497 -0.050 ----- 1.819 3.122 0.475 RESID 173 (D): 2.910 1.013 ----- -2.530 2.638 -0.198 RESID 174 (I): 4.342 0.084 ----- -0.139 1.930 0.690 RESID 175 (L): -0.605 -0.096 ----- 1.026 -0.457 0.114 RESID 176 (A): 1.666 0.140 ----- 0.046 -0.323 0.121 RESID 177 (E): -4.495 0.293 ----- -0.244 2.024 0.126 RESID 178 (Y): -0.825 -0.055 ----- -0.096 -0.259 0.350 RESID 179 (V): 2.782 -0.120 ----- 0.003 -1.169 -0.529 RESID 180 (P): ----- -0.182 ----- -0.224 0.968 ----- RESID 181 (N): -3.478 0.043 ----- 0.195 0.163 0.170 RESID 182 (S): -1.122 -0.223 ----- 0.059 0.195 -0.093 RESID 183 (C): 1.620 -0.095 ----- 1.416 0.298 0.568 RESID 184 (D): 2.629 0.161 ----- -1.839 0.032 0.393 RESID 185 (G): 2.998 ----- ----- -0.634 ----- 0.027 RESID 186 (E): -0.225 0.085 ----- -0.346 0.835 -0.178 RESID 187 (T): 2.169 0.347 ----- -0.257 1.696 1.220 RESID 188 (D): -2.569 -0.269 ----- -0.143 2.322 -0.704 RESID 189 (Q): -3.829 -0.084 ----- -0.487 -0.362 -0.414 RESID 190 (F): -4.330 -0.258 ----- 0.032 0.580 -0.483 RESID 191 (S): 1.822 -0.368 ----- -0.373 0.147 0.943 RESID 192 (F): 0.565 0.033 ----- -0.297 -0.281 -0.524 RESID 193 (K): 1.537 -0.268 ----- 0.809 0.168 -0.010 RESID 194 (I): 0.937 -0.278 ----- 0.856 1.060 0.169 RESID 195 (S): 3.294 0.724 ----- -1.930 2.151 0.150 RESID 196 (L): 4.323 0.495 ----- -1.899 1.861 0.190 RESID 197 (V): 4.510 0.038 ----- 0.159 0.118 0.339 RESID 198 (P): ----- -0.057 ----- -3.637 2.237 ----- RESID 199 (P): ----- 0.195 ----- -1.057 1.811 ----- RESID 200 (Y): 8.794 -0.419 ----- -0.345 -1.764 0.900 RESID 201 (Q): 0.673 -0.558 ----- -0.648 -2.951 -0.475 RESID 202 (K): -4.424 -0.333 ----- -0.603 3.358 -1.316 RESID 203 (D): 1.740 -0.185 ----- 1.353 0.056 0.661 RESID 204 (G): 8.906 ----- ----- 0.981 ----- 1.428 RESID 205 (S): -3.667 0.074 ----- 0.357 0.312 -0.649 RESID 206 (K): 3.717 1.308 ----- -1.392 5.871 0.199 RESID 207 (V): 3.357 0.230 ----- 0.648 -1.023 1.451 RESID 208 (E): -3.692 0.827 ----- -0.465 5.007 -0.402 RESID 209 (F): -7.229 0.509 ----- 0.798 -0.369 0.902 RESID 210 (C): 0.006 0.240 ----- -0.684 -0.882 0.064 RESID 211 (I): -0.119 -0.135 ----- 0.304 1.351 -0.003 RESID 212 (R): 0.643 0.499 ----- 0.365 2.420 0.032 RESID 213 (Y): -0.763 0.269 ----- -2.369 0.920 0.542 RESID 214 (E): -0.367 0.238 ----- -0.733 0.120 0.974 RESID 215 (T): -3.454 0.408 ----- 0.238 2.400 -0.691 RESID 216 (S): -2.683 -0.142 ----- 1.130 -0.756 0.013 RESID 217 (V): -4.616 0.076 ----- -0.177 -0.761 0.479 RESID 218 (G): -0.150 ----- ----- 0.061 ----- -0.697 RESID 219 (T): -0.601 0.286 ----- -2.080 0.860 -0.097 RESID 220 (F): -0.803 0.073 ----- -0.453 1.821 0.031 RESID 221 (W): -2.368 0.420 ----- -1.072 0.500 0.395 RESID 222 (S): -2.009 0.503 ----- -0.817 2.586 0.909 RESID 223 (N): 1.447 -0.137 ----- -0.875 -2.413 1.059 RESID 224 (N): ----- -0.622 ----- -2.504 -4.198 ----- RESID 225 (N): 0.396 -0.321 ----- 0.702 -1.254 0.688 RESID 226 (G): -4.387 ----- ----- -0.552 ----- -0.700 RESID 227 (T): -5.082 -0.160 ----- 0.164 1.724 -0.833 RESID 228 (N): ----- -0.592 ----- 0.536 -0.690 ----- RESID 229 (Y): 0.266 -0.083 ----- 3.588 0.878 0.642 RESID 230 (T): -1.156 0.104 ----- 0.580 0.279 -0.582 RESID 231 (L): 3.164 -0.182 ----- -0.199 -0.086 1.315 RESID 232 (V): 4.673 0.336 ----- -0.197 0.762 0.640 RESID 233 (C): 0.601 0.578 ----- -1.159 2.724 0.151 RESID 234 (Q): 2.384 0.483 ----- -0.205 1.041 1.389 RESID 235 (K): 2.492 -0.779 ----- 1.501 -0.890 0.487 RESID 236 (K): 6.958 0.048 ----- -1.910 0.744 -0.019 DATA CS_STAT_INFO N RMS: 3.332 ppm Count: 127 Average Difference: 0.293 +/- 3.332 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 130 Average Difference: -0.017 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 136 Average Difference: 0.080 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.751 ppm Count: 130 Average Difference: -0.446 +/- 1.700 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 127 Average Difference: -0.145 +/- 0.633 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.356 0.049 RESID 101 (M): CA 55.657 55.657 55.686 -0.029 RESID 101 (M): CB 32.655 32.655 33.451 -0.796 RESID 102 (Q): N 122.307 122.307 118.698 3.609 RESID 102 (Q): HA 4.371 4.371 4.501 -0.130 RESID 102 (Q): CA 55.931 55.931 55.146 0.785 RESID 102 (Q): CB 29.369 29.369 31.708 -2.339 RESID 102 (Q): H 8.489 8.489 7.216 1.273 RESID 103 (T): N 116.150 116.150 114.906 1.244 RESID 103 (T): HA 4.296 4.296 4.541 -0.245 RESID 103 (T): CA 61.955 61.955 61.686 0.269 RESID 103 (T): CB 69.897 69.897 69.711 0.186 RESID 103 (T): H 8.182 8.182 8.265 -0.083 RESID 104 (E): N 123.445 123.445 121.379 2.066 RESID 104 (E): HA 4.281 4.281 3.856 0.425 RESID 104 (E): CA 56.205 56.205 57.244 -1.039 RESID 104 (E): CB 30.464 30.464 28.826 1.639 RESID 104 (E): H 8.423 8.423 8.756 -0.333 RESID 105 (E): N 122.562 122.562 118.105 4.457 RESID 105 (E): HA 4.351 4.351 4.149 0.202 RESID 105 (E): CA 55.931 55.931 55.031 0.900 RESID 105 (E): CB 32.107 32.107 30.538 1.569 RESID 105 (E): H 8.340 8.340 7.803 0.537 RESID 106 (Y): N 120.557 120.557 121.723 -1.166 RESID 106 (Y): HA 5.020 5.020 3.892 1.128 RESID 106 (Y): CA 57.300 57.300 58.191 -0.891 RESID 106 (Y): CB 41.692 41.692 36.328 5.364 RESID 106 (Y): H 8.287 8.287 8.202 0.085 RESID 107 (V): N 117.827 117.827 113.768 4.059 RESID 107 (V): HA 4.613 4.613 4.433 0.180 RESID 107 (V): CA 59.491 59.491 58.765 0.726 RESID 107 (V): CB 35.393 35.393 35.445 -0.052 RESID 107 (V): H 9.187 9.187 7.373 1.814 RESID 108 (L): N 122.337 122.337 121.613 0.724 RESID 108 (L): HA 5.007 5.007 5.256 -0.249 RESID 108 (L): CA 53.193 53.193 52.877 0.317 RESID 108 (L): CB 43.882 43.882 45.538 -1.656 RESID 108 (L): H 8.287 8.287 8.715 -0.428 RESID 109 (S): N 118.013 118.013 118.884 -0.871 RESID 109 (S): HA 4.851 4.851 4.919 -0.068 RESID 109 (S): CA 54.562 54.562 55.579 -1.017 RESID 109 (S): CB 64.420 64.420 63.016 1.404 RESID 109 (S): H 8.974 8.974 8.660 0.314 RESID 110 (P): HA 4.643 4.643 4.491 0.152 RESID 110 (P): CA 55.902 55.902 61.571 -5.669 RESID 110 (P): CB 30.672 30.672 32.102 -1.430 RESID 111 (L): N 122.242 122.242 120.582 1.660 RESID 111 (L): HA 4.664 4.664 4.634 0.030 RESID 111 (L): CA 53.193 53.193 54.182 -0.989 RESID 111 (L): CB 40.870 40.870 40.067 0.803 RESID 111 (L): H 8.460 8.460 7.831 0.629 RESID 112 (F): N 114.591 114.591 116.031 -1.440 RESID 112 (F): HA 4.976 4.976 4.916 0.060 RESID 112 (F): CA 54.288 54.288 55.689 -1.401 RESID 112 (F): CB 40.596 40.596 40.687 -0.091 RESID 112 (F): H 6.530 6.530 7.118 -0.588 RESID 113 (D): N 120.637 120.637 120.655 -0.018 RESID 113 (D): HA 4.982 4.982 5.007 -0.025 RESID 113 (D): CA 52.919 52.919 54.102 -1.183 RESID 113 (D): CB 43.335 43.335 43.001 0.334 RESID 113 (D): H 8.851 8.851 8.707 0.144 RESID 114 (L): N 122.704 122.704 121.702 1.002 RESID 114 (L): HA 4.831 4.831 4.971 -0.140 RESID 114 (L): CA 52.919 52.919 51.436 1.483 RESID 114 (L): CB 41.144 41.144 44.559 -3.415 RESID 114 (L): H 8.588 8.588 8.404 0.184 RESID 115 (P): HA 4.447 4.447 4.666 -0.219 RESID 115 (P): CA 63.598 63.598 63.187 0.411 RESID 115 (P): CB 31.560 31.560 31.569 -0.009 RESID 116 (A): N 126.266 126.266 128.140 -1.874 RESID 116 (A): HA 4.224 4.224 4.409 -0.185 RESID 116 (A): CA 53.740 53.740 52.524 1.216 RESID 116 (A): CB 19.511 19.511 20.438 -0.927 RESID 116 (A): H 9.280 9.280 9.269 0.011 RESID 117 (S): N 108.944 108.944 112.545 -3.601 RESID 117 (S): HA 4.727 4.727 4.760 -0.033 RESID 117 (S): CA 56.205 56.205 57.419 -1.214 RESID 117 (S): CB 66.611 66.611 65.900 0.711 RESID 117 (S): H 7.564 7.564 7.671 -0.107 RESID 118 (K): N 123.715 123.715 123.205 0.510 RESID 118 (K): HA 4.020 4.020 4.129 -0.109 RESID 118 (K): CA 59.217 59.217 59.579 -0.362 RESID 118 (K): CB 31.560 31.560 32.341 -0.781 RESID 118 (K): H 9.075 9.075 8.882 0.193 RESID 119 (E): N 119.273 119.273 119.870 -0.597 RESID 119 (E): HA 3.936 3.936 4.047 -0.111 RESID 119 (E): CA 60.586 60.586 60.117 0.469 RESID 119 (E): CB 28.821 28.821 29.389 -0.568 RESID 119 (E): H 8.670 8.670 8.628 0.042 RESID 120 (D): N 120.773 120.773 119.324 1.449 RESID 120 (D): HA 4.418 4.418 4.364 0.054 RESID 120 (D): CA 57.300 57.300 57.277 0.023 RESID 120 (D): CB 41.418 41.418 40.505 0.913 RESID 120 (D): H 7.834 7.834 8.349 -0.515 RESID 121 (L): N 120.542 120.542 120.794 -0.252 RESID 121 (L): HA 3.853 3.853 4.020 -0.167 RESID 121 (L): CA 58.943 58.943 57.803 1.140 RESID 121 (L): CB 41.418 41.418 41.992 -0.574 RESID 121 (L): H 7.891 7.891 8.196 -0.305 RESID 122 (M): N 115.657 115.657 116.690 -1.033 RESID 122 (M): HA 4.259 4.259 4.023 0.236 RESID 122 (M): CA 56.753 56.753 57.708 -0.955 RESID 122 (M): CB 29.917 29.917 31.244 -1.327 RESID 122 (M): H 8.551 8.551 8.207 0.344 RESID 123 (Q): N 119.199 119.199 116.489 2.710 RESID 123 (Q): HA 4.080 4.080 4.076 0.004 RESID 123 (Q): CA 59.217 59.217 58.748 0.469 RESID 123 (Q): CB 28.274 28.274 28.251 0.023 RESID 123 (Q): H 7.942 7.942 8.589 -0.647 RESID 124 (Q): N 118.714 118.714 118.194 0.520 RESID 124 (Q): HA 4.203 4.203 4.290 -0.087 RESID 124 (Q): CA 58.943 58.943 57.781 1.162 RESID 124 (Q): CB 29.095 29.095 28.842 0.253 RESID 124 (Q): H 7.905 7.905 7.699 0.206 RESID 125 (L): N 122.726 122.726 121.202 1.524 RESID 125 (L): HA 3.659 3.659 4.331 -0.672 RESID 125 (L): CA 57.574 57.574 55.347 2.227 RESID 125 (L): CB 42.513 42.513 41.754 0.759 RESID 125 (L): H 9.034 9.034 8.258 0.776 RESID 126 (Q): N 114.405 114.405 116.600 -2.195 RESID 126 (Q): HA 3.841 3.841 4.261 -0.420 RESID 126 (Q): CA 58.396 58.396 56.761 1.635 RESID 126 (Q): CB 28.000 28.000 29.140 -1.140 RESID 126 (Q): H 7.437 7.437 7.486 -0.049 RESID 127 (V): N 115.174 115.174 117.509 -2.335 RESID 127 (V): HA 3.960 3.960 4.137 -0.177 RESID 127 (V): CA 64.146 64.146 63.256 0.890 RESID 127 (V): CB 33.203 33.203 33.601 -0.398 RESID 127 (V): H 7.056 7.056 7.807 -0.751 RESID 128 (Q): N 116.167 116.167 118.595 -2.428 RESID 128 (Q): HA 4.355 4.355 4.574 -0.219 RESID 128 (Q): CA 57.574 57.574 54.233 3.341 RESID 128 (Q): CB 30.738 30.738 26.343 4.394 RESID 128 (Q): H 8.323 8.323 8.114 0.209 RESID 129 (K): N 113.827 113.827 119.856 -6.029 RESID 129 (K): HA 3.646 3.646 3.940 -0.294 RESID 129 (K): CA 60.586 60.586 58.746 1.840 RESID 129 (K): CB 30.191 30.191 31.772 -1.581 RESID 129 (K): H 8.621 8.621 7.604 1.017 RESID 130 (A): N 120.394 120.394 120.035 0.359 RESID 130 (A): HA 4.976 4.976 5.090 -0.114 RESID 130 (A): CA 51.002 51.002 50.293 0.709 RESID 130 (A): CB 22.249 22.249 20.316 1.933 RESID 130 (A): H 7.891 7.891 7.533 0.358 RESID 131 (M): N 117.794 117.794 121.435 -3.641 RESID 131 (M): HA 4.578 4.578 5.537 -0.959 RESID 131 (M): CA 54.836 54.836 53.960 0.876 RESID 131 (M): CB 38.132 38.132 37.744 0.388 RESID 131 (M): H 8.715 8.715 9.233 -0.518 RESID 132 (L): N 123.183 123.183 122.183 1.000 RESID 132 (L): HA 4.171 4.171 4.246 -0.075 RESID 132 (L): CA 55.931 55.931 55.799 0.132 RESID 132 (L): CB 43.335 43.335 43.083 0.252 RESID 132 (L): H 6.916 6.916 8.798 -1.882 RESID 133 (E): N 128.994 128.994 125.454 3.540 RESID 133 (E): HA 4.395 4.395 4.511 -0.116 RESID 133 (E): CA 57.026 57.026 56.766 0.260 RESID 133 (E): CB 32.381 32.381 32.531 -0.150 RESID 133 (E): H 9.586 9.586 9.163 0.423 RESID 134 (S): N 110.557 110.557 113.057 -2.500 RESID 134 (S): HA 4.768 4.768 4.690 0.078 RESID 134 (S): CA 57.300 57.300 57.718 -0.418 RESID 134 (S): CB 65.241 65.241 66.329 -1.088 RESID 134 (S): H 7.782 7.782 7.829 -0.047 RESID 135 (T): N 110.147 110.147 115.648 -5.501 RESID 135 (T): HA 5.054 5.054 5.056 -0.002 RESID 135 (T): CA 59.217 59.217 60.351 -1.134 RESID 135 (T): CB 72.909 72.909 70.214 2.695 RESID 135 (T): H 8.304 8.304 8.411 -0.107 RESID 136 (E): N 120.953 120.953 124.494 -3.541 RESID 136 (E): HA 4.524 4.524 4.908 -0.384 RESID 136 (E): CA 55.110 55.110 54.497 0.613 RESID 136 (E): CB 33.203 33.203 32.600 0.603 RESID 136 (E): H 8.648 8.648 9.167 -0.519 RESID 137 (Y): N 126.389 126.389 122.771 3.618 RESID 137 (Y): HA 4.706 4.706 4.428 0.278 RESID 137 (Y): CA 57.848 57.848 58.684 -0.835 RESID 137 (Y): CB 38.406 38.406 39.341 -0.935 RESID 137 (Y): H 8.889 8.889 9.054 -0.165 RESID 138 (V): N 127.128 127.128 124.734 2.394 RESID 138 (V): HA 4.273 4.273 4.524 -0.251 RESID 138 (V): CA 60.586 60.586 59.233 1.353 RESID 138 (V): CB 32.655 32.655 32.562 0.093 RESID 138 (V): H 7.828 7.828 8.289 -0.461 RESID 139 (P): HA 4.410 4.410 4.484 -0.074 RESID 139 (P): CA 63.872 63.872 62.891 0.981 RESID 139 (P): CB 32.107 32.107 30.873 1.234 RESID 140 (G): N 111.669 111.669 115.634 -3.965 RESID 140 (G): CA 46.073 46.073 44.919 1.154 RESID 140 (G): H 8.869 8.869 8.159 0.710 RESID 141 (S): N 113.461 113.461 119.895 -6.434 RESID 141 (S): HA 4.854 4.854 4.481 0.373 RESID 141 (S): CA 57.300 57.300 59.247 -1.947 RESID 141 (S): CB 65.789 65.789 63.863 1.926 RESID 141 (S): H 7.852 7.852 8.312 -0.460 RESID 142 (T): N 117.213 117.213 121.502 -4.289 RESID 142 (T): HA 4.424 4.424 4.363 0.061 RESID 142 (T): CA 60.586 60.586 62.608 -2.022 RESID 142 (T): CB 66.884 66.884 67.750 -0.866 RESID 142 (T): H 8.722 8.722 8.519 0.203 RESID 143 (S): N 114.963 114.963 119.102 -4.139 RESID 143 (S): HA 5.512 5.512 5.098 0.414 RESID 143 (S): CA 56.753 56.753 56.908 -0.155 RESID 143 (S): CB 66.337 66.337 65.350 0.987 RESID 143 (S): H 7.856 7.856 8.328 -0.472 RESID 144 (M): N 123.663 123.663 119.008 4.655 RESID 144 (M): HA 4.811 4.811 4.636 0.175 RESID 144 (M): CA 54.014 54.014 55.021 -1.007 RESID 144 (M): CB 37.036 37.036 37.111 -0.075 RESID 144 (M): H 9.000 9.000 8.157 0.843 RESID 145 (K): N 125.649 125.649 125.442 0.207 RESID 145 (K): HA 4.735 4.735 5.218 -0.483 RESID 145 (K): CA 54.288 54.288 54.120 0.168 RESID 145 (K): CB 34.846 34.846 35.598 -0.752 RESID 145 (K): H 8.782 8.782 8.956 -0.174 RESID 146 (G): N 111.190 111.190 113.535 -2.345 RESID 146 (G): CA 43.882 43.882 43.608 0.275 RESID 146 (G): H 7.960 7.960 8.267 -0.307 RESID 147 (I): N 119.909 119.909 125.579 -5.670 RESID 147 (I): HA 4.841 4.841 5.169 -0.328 RESID 147 (I): CA 58.396 58.396 59.142 -0.745 RESID 147 (I): CB 38.132 38.132 39.196 -1.064 RESID 147 (I): H 8.070 8.070 8.997 -0.927 RESID 148 (I): N 129.024 129.024 129.098 -0.074 RESID 148 (I): HA 4.521 4.521 4.631 -0.110 RESID 148 (I): CA 59.217 59.217 60.117 -0.900 RESID 148 (I): CB 41.965 41.965 41.131 0.834 RESID 148 (I): H 9.848 9.848 9.445 0.403 RESID 149 (R): N 128.476 128.476 126.630 1.846 RESID 149 (R): HA 5.242 5.242 5.537 -0.295 RESID 149 (R): CA 53.193 53.193 53.449 -0.256 RESID 149 (R): CB 31.286 31.286 31.244 0.042 RESID 149 (R): H 8.847 8.847 9.241 -0.394 RESID 150 (V): N 117.388 117.388 116.884 0.504 RESID 150 (V): HA 5.157 5.157 5.214 -0.057 RESID 150 (V): CA 57.574 57.574 58.345 -0.771 RESID 150 (V): CB 34.024 34.024 35.257 -1.233 RESID 150 (V): H 8.866 8.866 8.717 0.149 RESID 151 (L): N 121.468 121.468 122.903 -1.435 RESID 151 (L): HA 4.420 4.420 4.550 -0.130 RESID 151 (L): CA 54.288 54.288 52.991 1.297 RESID 151 (L): CB 44.430 44.430 42.271 2.159 RESID 151 (L): H 8.405 8.405 7.872 0.533 RESID 152 (N): N 127.400 127.400 124.555 2.845 RESID 152 (N): HA 4.682 4.682 4.771 -0.089 RESID 152 (N): CA 53.467 53.467 53.771 -0.304 RESID 152 (N): CB 35.941 35.941 38.187 -2.246 RESID 152 (N): H 9.019 9.019 8.648 0.371 RESID 153 (I): N 119.199 119.199 119.544 -0.345 RESID 153 (I): HA 4.302 4.302 4.466 -0.164 RESID 153 (I): CA 61.408 61.408 60.983 0.425 RESID 153 (I): CB 39.227 39.227 39.315 -0.088 RESID 153 (I): H 7.922 7.922 7.661 0.261 RESID 154 (S): N 112.583 112.583 116.540 -3.957 RESID 154 (S): HA 4.535 4.535 4.773 -0.238 RESID 154 (S): CA 57.026 57.026 57.802 -0.776 RESID 154 (S): CB 65.515 65.515 65.710 -0.195 RESID 154 (S): H 7.393 7.393 7.988 -0.595 RESID 155 (F): N 123.790 123.790 119.617 4.173 RESID 155 (F): HA 4.422 4.422 4.472 -0.050 RESID 155 (F): CA 60.312 60.312 58.709 1.603 RESID 155 (F): CB 38.953 38.953 38.747 0.206 RESID 155 (F): H 8.744 8.744 8.191 0.553 RESID 156 (E): N 119.425 119.425 121.431 -2.006 RESID 156 (E): HA 4.279 4.279 4.352 -0.073 RESID 156 (E): CA 56.479 56.479 55.498 0.981 RESID 156 (E): CB 29.917 29.917 28.735 1.182 RESID 156 (E): H 8.365 8.365 7.253 1.112 RESID 157 (K): N 122.539 122.539 123.474 -0.935 RESID 157 (K): HA 4.912 4.912 4.399 0.513 RESID 157 (K): CA 55.657 55.657 54.591 1.066 RESID 157 (K): CB 37.036 37.036 34.143 2.893 RESID 157 (K): H 8.172 8.172 8.102 0.070 RESID 158 (L): N 122.891 122.891 126.647 -3.756 RESID 158 (L): HA 4.380 4.380 4.552 -0.172 RESID 158 (L): CA 54.836 54.836 53.159 1.677 RESID 158 (L): CB 46.347 46.347 43.226 3.121 RESID 158 (L): H 8.542 8.542 8.705 -0.163 RESID 159 (V): N 123.985 123.985 126.282 -2.297 RESID 159 (V): HA 4.426 4.426 4.166 0.260 RESID 159 (V): CA 61.134 61.134 61.675 -0.541 RESID 159 (V): CB 33.477 33.477 31.117 2.360 RESID 159 (V): H 8.722 8.722 8.572 0.150 RESID 160 (Y): N 123.086 123.086 127.945 -4.859 RESID 160 (Y): HA 5.334 5.334 5.028 0.306 RESID 160 (Y): CA 55.383 55.383 57.112 -1.729 RESID 160 (Y): CB 42.239 42.239 40.623 1.617 RESID 160 (Y): H 9.036 9.036 8.829 0.207 RESID 161 (V): N 121.753 121.753 125.690 -3.937 RESID 161 (V): HA 4.394 4.394 4.556 -0.162 RESID 161 (V): CA 61.408 61.408 61.958 -0.550 RESID 161 (V): CB 32.929 32.929 31.758 1.171 RESID 161 (V): H 9.291 9.291 9.361 -0.070 RESID 162 (R): N 129.832 129.832 127.791 2.041 RESID 162 (R): HA 5.475 5.475 5.109 0.366 RESID 162 (R): CA 55.110 55.110 55.075 0.035 RESID 162 (R): CB 31.286 31.286 33.238 -1.952 RESID 162 (R): H 8.857 8.857 9.485 -0.628 RESID 163 (M): N 125.116 125.116 120.943 4.173 RESID 163 (M): HA 5.978 5.978 5.540 0.438 RESID 163 (M): CA 53.193 53.193 52.867 0.326 RESID 163 (M): CB 38.406 38.406 35.613 2.793 RESID 163 (M): H 9.483 9.483 8.521 0.962 RESID 164 (S): N 112.107 112.107 113.150 -1.043 RESID 164 (S): HA 4.554 4.554 4.471 0.083 RESID 164 (S): CA 57.026 57.026 58.001 -0.975 RESID 164 (S): CB 64.146 64.146 64.783 -0.637 RESID 164 (S): H 8.636 8.636 8.417 0.219 RESID 165 (L): N 128.731 128.731 127.536 1.195 RESID 165 (L): HA 4.874 4.874 4.556 0.318 RESID 165 (L): CA 54.288 54.288 54.779 -0.491 RESID 165 (L): CB 42.513 42.513 42.200 0.313 RESID 165 (L): H 9.082 9.082 8.896 0.186 RESID 166 (D): N 121.872 121.872 118.512 3.360 RESID 166 (D): HA 4.750 4.750 4.641 0.109 RESID 166 (D): CA 52.097 52.097 52.666 -0.569 RESID 166 (D): CB 40.049 40.049 43.711 -3.662 RESID 166 (D): H 8.276 8.276 7.159 1.117 RESID 167 (D): N 118.123 118.123 118.114 0.009 RESID 167 (D): HA 4.136 4.136 4.665 -0.529 RESID 167 (D): CA 56.205 56.205 54.446 1.759 RESID 167 (D): CB 38.679 38.679 41.212 -2.533 RESID 167 (D): H 8.908 8.908 8.506 0.402 RESID 168 (W): N 108.312 108.312 115.163 -6.851 RESID 168 (W): HA 3.802 3.802 4.387 -0.585 RESID 168 (W): CA 58.669 58.669 58.111 0.557 RESID 168 (W): CB 24.166 24.166 26.274 -2.108 RESID 168 (W): H 8.260 8.260 7.353 0.907 RESID 169 (Q): N 123.579 123.579 115.847 7.732 RESID 169 (Q): HA 4.101 4.101 4.426 -0.325 RESID 169 (Q): CA 59.491 59.491 56.939 2.552 RESID 169 (Q): CB 28.548 28.548 29.697 -1.149 RESID 169 (Q): H 7.656 7.656 8.080 -0.424 RESID 170 (T): N 113.203 113.203 113.099 0.104 RESID 170 (T): HA 4.487 4.487 4.428 0.059 RESID 170 (T): CA 60.860 60.860 61.042 -0.182 RESID 170 (T): CB 72.909 72.909 70.865 2.044 RESID 170 (T): H 9.892 9.892 7.341 2.551 RESID 171 (H): N 113.176 113.176 122.477 -9.301 RESID 171 (H): HA 5.393 5.393 5.344 0.049 RESID 171 (H): CA 55.383 55.383 53.876 1.507 RESID 171 (H): CB 33.203 33.203 31.895 1.308 RESID 171 (H): H 7.870 7.870 7.807 0.063 RESID 172 (Y): N 118.397 118.397 121.393 -2.996 RESID 172 (Y): HA 4.750 4.750 4.559 0.191 RESID 172 (Y): CA 57.300 57.300 56.435 0.865 RESID 172 (Y): CB 41.692 41.692 38.335 3.357 RESID 172 (Y): H 9.040 9.040 8.428 0.612 RESID 173 (D): N 124.367 124.367 119.100 5.267 RESID 173 (D): HA 5.653 5.653 4.554 1.099 RESID 173 (D): CA 53.467 53.467 55.006 -1.539 RESID 173 (D): CB 41.965 41.965 38.786 3.179 RESID 173 (D): H 8.454 8.454 8.483 -0.029 RESID 174 (I): N 125.740 125.740 120.687 5.053 RESID 174 (I): HA 4.227 4.227 4.217 0.010 RESID 174 (I): CA 60.586 60.586 60.533 0.053 RESID 174 (I): CB 41.144 41.144 39.714 1.430 RESID 174 (I): H 9.567 9.567 8.708 0.859 RESID 175 (L): N 129.668 129.668 128.896 0.772 RESID 175 (L): HA 4.195 4.195 4.242 -0.047 RESID 175 (L): CA 55.110 55.110 53.681 1.429 RESID 175 (L): CB 42.239 42.239 42.832 -0.593 RESID 175 (L): H 8.662 8.662 8.530 0.132 RESID 176 (A): N 132.270 132.270 130.411 1.859 RESID 176 (A): HA 4.711 4.711 4.324 0.387 RESID 176 (A): CA 51.550 51.550 52.013 -0.463 RESID 176 (A): CB 19.785 19.785 20.337 -0.552 RESID 176 (A): H 8.921 8.921 8.684 0.237 RESID 177 (E): N 120.299 120.299 121.715 -1.416 RESID 177 (E): HA 4.754 4.754 4.639 0.115 RESID 177 (E): CA 54.836 54.836 54.867 -0.031 RESID 177 (E): CB 32.655 32.655 31.929 0.726 RESID 177 (E): H 9.131 9.131 8.737 0.394 RESID 178 (Y): N 127.129 127.129 125.608 1.521 RESID 178 (Y): HA 3.272 3.272 3.265 0.007 RESID 178 (Y): CA 58.396 58.396 58.363 0.033 RESID 178 (Y): CB 38.132 38.132 38.414 -0.282 RESID 178 (Y): H 9.078 9.078 8.543 0.535 RESID 179 (V): N 132.469 132.469 129.061 3.408 RESID 179 (V): HA 3.935 3.935 4.073 -0.138 RESID 179 (V): CA 59.765 59.765 59.223 0.542 RESID 179 (V): CB 31.012 31.012 31.758 -0.746 RESID 179 (V): H 7.741 7.741 8.314 -0.573 RESID 180 (P): HA 3.996 3.996 4.284 -0.288 RESID 180 (P): CA 63.598 63.598 64.214 -0.616 RESID 180 (P): CB 32.107 32.107 31.474 0.632 RESID 181 (N): N 115.296 115.296 118.952 -3.656 RESID 181 (N): HA 4.488 4.488 4.488 0.000 RESID 181 (N): CA 54.562 54.562 54.713 -0.151 RESID 181 (N): CB 37.584 37.584 37.261 0.323 RESID 181 (N): H 8.698 8.698 9.083 -0.385 RESID 182 (S): N 112.170 112.170 114.553 -2.383 RESID 182 (S): HA 4.150 4.150 4.445 -0.295 RESID 182 (S): CA 59.491 59.491 59.586 -0.095 RESID 182 (S): CB 63.872 63.872 63.376 0.496 RESID 182 (S): H 7.754 7.754 7.833 -0.079 RESID 183 (C): N 124.382 124.382 121.255 3.127 RESID 183 (C): HA 5.252 5.252 5.138 0.114 RESID 183 (C): CA 59.217 59.217 57.925 1.292 RESID 183 (C): CB 28.548 28.548 30.300 -1.752 RESID 183 (C): H 8.115 8.115 7.644 0.471 RESID 184 (D): N 130.284 130.284 126.718 3.566 RESID 184 (D): HA 4.894 4.894 4.876 0.018 RESID 184 (D): CA 52.371 52.371 53.882 -1.511 RESID 184 (D): CB 40.322 40.322 41.272 -0.950 RESID 184 (D): H 8.748 8.748 8.353 0.395 RESID 185 (G): N 113.783 113.783 114.129 -0.346 RESID 185 (G): CA 45.799 45.799 46.464 -0.665 RESID 185 (G): H 8.727 8.727 8.290 0.437 RESID 186 (E): N 120.957 120.957 121.468 -0.511 RESID 186 (E): HA 4.417 4.417 4.502 -0.085 RESID 186 (E): CA 58.122 58.122 57.910 0.212 RESID 186 (E): CB 31.834 31.834 31.512 0.322 RESID 186 (E): H 8.075 8.075 8.269 -0.194 RESID 187 (T): N 111.439 111.439 107.914 3.525 RESID 187 (T): HA 5.408 5.408 5.083 0.325 RESID 187 (T): CA 59.765 59.765 59.526 0.239 RESID 187 (T): CB 74.004 74.004 72.447 1.557 RESID 187 (T): H 8.859 8.859 7.635 1.224 RESID 188 (D): N 117.200 117.200 119.240 -2.040 RESID 188 (D): HA 4.929 4.929 5.242 -0.313 RESID 188 (D): CA 53.740 53.740 53.682 0.058 RESID 188 (D): CB 47.442 47.442 45.898 1.544 RESID 188 (D): H 8.265 8.265 8.860 -0.595 RESID 189 (Q): N 114.492 114.492 118.797 -4.305 RESID 189 (Q): HA 5.647 5.647 5.470 0.177 RESID 189 (Q): CA 54.288 54.288 54.734 -0.446 RESID 189 (Q): CB 32.381 32.381 31.867 0.514 RESID 189 (Q): H 8.130 8.130 8.790 -0.660 RESID 190 (F): N 118.210 118.210 124.230 -6.020 RESID 190 (F): HA 5.087 5.087 5.412 -0.325 RESID 190 (F): CA 55.931 55.931 55.773 0.158 RESID 190 (F): CB 44.156 44.156 43.142 1.014 RESID 190 (F): H 9.135 9.135 9.594 -0.459 RESID 191 (S): N 117.213 117.213 115.768 1.445 RESID 191 (S): HA 5.711 5.711 6.066 -0.355 RESID 191 (S): CA 56.205 56.205 56.234 -0.029 RESID 191 (S): CB 67.158 67.158 66.459 0.699 RESID 191 (S): H 10.154 10.154 9.266 0.888 RESID 192 (F): N 116.627 116.627 119.018 -2.391 RESID 192 (F): HA 5.079 5.079 5.014 0.065 RESID 192 (F): CA 56.205 56.205 55.717 0.488 RESID 192 (F): CB 41.418 41.418 41.930 -0.512 RESID 192 (F): H 8.370 8.370 8.549 -0.179 RESID 193 (K): N 120.052 120.052 123.617 -3.565 RESID 193 (K): HA 4.993 4.993 4.839 0.154 RESID 193 (K): CA 54.836 54.836 54.400 0.436 RESID 193 (K): CB 36.215 36.215 34.450 1.765 RESID 193 (K): H 8.258 8.258 8.339 -0.081 RESID 194 (I): N 122.112 122.112 125.504 -3.392 RESID 194 (I): HA 4.297 4.297 4.482 -0.185 RESID 194 (I): CA 60.312 60.312 59.177 1.135 RESID 194 (I): CB 42.787 42.787 40.893 1.894 RESID 194 (I): H 8.506 8.506 8.494 0.012 RESID 195 (S): N 120.869 120.869 116.703 4.166 RESID 195 (S): HA 5.037 5.037 4.445 0.592 RESID 195 (S): CA 57.026 57.026 58.179 -1.153 RESID 195 (S): CB 65.241 65.241 63.949 1.292 RESID 195 (S): H 8.476 8.476 8.491 -0.015 RESID 196 (L): N 124.651 124.651 120.702 3.949 RESID 196 (L): HA 4.727 4.727 4.191 0.536 RESID 196 (L): CA 54.014 54.014 56.227 -2.213 RESID 196 (L): CB 43.608 43.608 41.680 1.928 RESID 196 (L): H 8.235 8.235 8.180 0.055 RESID 197 (V): N 118.330 118.330 113.699 4.631 RESID 197 (V): HA 4.678 4.678 4.613 0.065 RESID 197 (V): CA 58.396 58.396 58.482 -0.086 RESID 197 (V): CB 32.107 32.107 33.331 -1.224 RESID 197 (V): H 8.085 8.085 7.862 0.223 RESID 198 (P): HA 4.574 4.574 4.506 0.068 RESID 198 (P): CA 62.503 62.503 65.966 -3.463 RESID 198 (P): CB 32.381 32.381 29.974 2.407 RESID 199 (P): HA 4.463 4.463 4.248 0.215 RESID 199 (P): CA 63.872 63.872 64.340 -0.468 RESID 199 (P): CB 33.203 33.203 31.265 1.938 RESID 200 (Y): N 123.827 123.827 119.055 4.772 RESID 200 (Y): HA 4.307 4.307 4.730 -0.423 RESID 200 (Y): CA 58.669 58.669 57.295 1.374 RESID 200 (Y): CB 38.406 38.406 38.387 0.019 RESID 200 (Y): H 8.639 8.639 7.652 0.987 RESID 201 (Q): N 119.372 119.372 120.161 -0.789 RESID 201 (Q): HA 3.944 3.944 4.200 -0.256 RESID 201 (Q): CA 54.836 54.836 56.557 -1.721 RESID 201 (Q): CB 28.000 28.000 29.200 -1.200 RESID 201 (Q): H 7.122 7.122 8.104 -0.982 RESID 202 (K): N 123.738 123.738 127.994 -4.256 RESID 202 (K): HA 4.135 4.135 4.376 -0.241 RESID 202 (K): CA 55.110 55.110 56.193 -1.083 RESID 202 (K): CB 34.298 34.298 31.377 2.921 RESID 202 (K): H 7.218 7.218 8.693 -1.475 RESID 203 (D): N 122.644 122.644 121.430 1.214 RESID 203 (D): HA 4.422 4.422 4.554 -0.132 RESID 203 (D): CA 56.205 56.205 55.131 1.074 RESID 203 (D): CB 41.692 41.692 42.122 -0.430 RESID 203 (D): H 8.812 8.812 8.104 0.708 RESID 204 (G): N 114.956 114.956 105.060 9.896 RESID 204 (G): CA 45.525 45.525 44.662 0.863 RESID 204 (G): H 9.092 9.092 7.977 1.115 RESID 205 (S): N 117.200 117.200 116.984 0.216 RESID 205 (S): HA 4.463 4.463 4.485 -0.022 RESID 205 (S): CA 59.765 59.765 58.297 1.468 RESID 205 (S): CB 64.146 64.146 64.554 -0.408 RESID 205 (S): H 7.865 7.865 8.503 -0.638 RESID 206 (K): N 122.239 122.239 118.870 3.369 RESID 206 (K): HA 5.315 5.315 4.220 1.095 RESID 206 (K): CA 55.110 55.110 56.673 -1.563 RESID 206 (K): CB 35.393 35.393 29.479 5.914 RESID 206 (K): H 8.603 8.603 7.971 0.632 RESID 207 (V): N 121.460 121.460 120.098 1.362 RESID 207 (V): HA 4.541 4.541 4.160 0.381 RESID 207 (V): CA 60.586 60.586 60.227 0.359 RESID 207 (V): CB 35.120 35.120 33.317 1.803 RESID 207 (V): H 8.955 8.955 8.007 0.948 RESID 208 (E): N 124.434 124.434 128.572 -4.138 RESID 208 (E): HA 5.900 5.900 5.222 0.678 RESID 208 (E): CA 54.288 54.288 54.688 -0.400 RESID 208 (E): CB 35.120 35.120 31.299 3.821 RESID 208 (E): H 8.220 8.220 8.708 -0.488 RESID 209 (F): N 115.263 115.263 122.001 -6.738 RESID 209 (F): HA 6.474 6.474 5.895 0.579 RESID 209 (F): CA 56.205 56.205 55.516 0.689 RESID 209 (F): CB 42.513 42.513 42.247 0.266 RESID 209 (F): H 9.581 9.581 8.365 1.216 RESID 210 (C): N 115.055 115.055 118.627 -3.572 RESID 210 (C): HA 5.133 5.133 5.268 -0.135 RESID 210 (C): CA 55.931 55.931 56.904 -0.973 RESID 210 (C): CB 30.738 30.738 32.846 -2.107 RESID 210 (C): H 9.632 9.632 9.730 -0.098 RESID 211 (I): N 120.292 120.292 122.709 -2.417 RESID 211 (I): HA 4.826 4.826 4.980 -0.154 RESID 211 (I): CA 60.860 60.860 60.353 0.507 RESID 211 (I): CB 41.418 41.418 39.505 1.913 RESID 211 (I): H 9.042 9.042 8.551 0.491 RESID 212 (R): N 128.279 128.279 128.473 -0.194 RESID 212 (R): HA 4.210 4.210 3.780 0.430 RESID 212 (R): CA 54.562 54.562 54.463 0.099 RESID 212 (R): CB 32.929 32.929 30.410 2.519 RESID 212 (R): H 9.115 9.115 9.177 -0.062 RESID 213 (Y): N 129.561 129.561 130.427 -0.866 RESID 213 (Y): HA 5.469 5.469 5.364 0.105 RESID 213 (Y): CA 52.645 52.645 54.762 -2.117 RESID 213 (Y): CB 39.501 39.501 38.485 1.016 RESID 213 (Y): H 9.255 9.255 8.954 0.301 RESID 214 (E): N 127.490 127.490 128.769 -1.279 RESID 214 (E): HA 4.528 4.528 4.263 0.265 RESID 214 (E): CA 55.931 55.931 55.829 0.102 RESID 214 (E): CB 30.738 30.738 30.009 0.729 RESID 214 (E): H 9.442 9.442 8.422 1.020 RESID 215 (T): N 112.986 112.986 117.054 -4.068 RESID 215 (T): HA 5.064 5.064 5.056 0.008 RESID 215 (T): CA 59.765 59.765 58.803 0.962 RESID 215 (T): CB 73.183 73.183 71.210 1.972 RESID 215 (T): H 7.566 7.566 8.391 -0.825 RESID 216 (S): N 113.374 113.374 115.732 -2.358 RESID 216 (S): HA 4.360 4.360 4.270 0.090 RESID 216 (S): CA 60.039 60.039 61.328 -1.289 RESID 216 (S): CB 62.777 62.777 63.084 -0.307 RESID 216 (S): H 8.069 8.069 8.473 -0.404 RESID 217 (V): N 112.866 112.866 115.142 -2.276 RESID 217 (V): HA 4.534 4.534 4.503 0.031 RESID 217 (V): CA 60.586 60.586 60.658 -0.072 RESID 217 (V): CB 31.286 31.286 31.563 -0.277 RESID 217 (V): H 7.965 7.965 7.219 0.746 RESID 218 (G): N 109.366 109.366 108.355 1.011 RESID 218 (G): CA 44.430 44.430 44.110 0.320 RESID 218 (G): H 6.900 6.900 7.286 -0.386 RESID 219 (T): N 119.025 119.025 118.320 0.705 RESID 219 (T): HA 4.779 4.779 4.906 -0.127 RESID 219 (T): CA 61.682 61.682 62.543 -0.861 RESID 219 (T): CB 69.897 69.897 69.031 0.866 RESID 219 (T): H 8.128 8.128 8.019 0.109 RESID 220 (F): N 127.441 127.441 127.762 -0.321 RESID 220 (F): HA 4.859 4.859 4.757 0.102 RESID 220 (F): CA 56.753 56.753 56.884 -0.131 RESID 220 (F): CB 41.418 41.418 40.655 0.763 RESID 220 (F): H 9.157 9.157 9.134 0.023 RESID 221 (W): N 123.708 123.708 126.605 -2.897 RESID 221 (W): HA 5.606 5.606 5.155 0.451 RESID 221 (W): CA 55.931 55.931 57.092 -1.161 RESID 221 (W): CB 31.012 31.012 30.430 0.582 RESID 221 (W): H 9.078 9.078 8.929 0.149 RESID 222 (S): N 118.923 118.923 120.550 -1.627 RESID 222 (S): HA 5.132 5.132 4.689 0.443 RESID 222 (S): CA 57.026 57.026 58.144 -1.118 RESID 222 (S): CB 64.968 64.968 62.901 2.067 RESID 222 (S): H 9.642 9.642 9.253 0.389 RESID 223 (N): N 124.936 124.936 125.951 -1.015 RESID 223 (N): HA 4.670 4.670 4.588 0.082 RESID 223 (N): CA 51.550 51.550 52.492 -0.942 RESID 223 (N): CB 37.858 37.858 41.349 -3.491 RESID 223 (N): H 9.004 9.004 7.965 1.039 RESID 224 (N): HA 4.190 4.190 4.473 -0.283 RESID 224 (N): CA 52.371 52.371 55.277 -2.906 RESID 224 (N): CB 35.667 35.667 39.062 -3.395 RESID 225 (N): N 115.920 115.920 116.405 -0.485 RESID 225 (N): HA 4.327 4.327 4.673 -0.346 RESID 225 (N): CA 54.288 54.288 53.862 0.426 RESID 225 (N): CB 37.310 37.310 38.875 -1.565 RESID 225 (N): H 8.768 8.768 7.936 0.832 RESID 226 (G): N 104.550 104.550 115.157 -10.607 RESID 226 (G): CA 45.251 45.251 45.706 -0.455 RESID 226 (G): H 7.444 7.444 8.695 -1.251 RESID 227 (T): N 111.964 111.964 119.045 -7.081 RESID 227 (T): HA 4.298 4.298 4.525 -0.227 RESID 227 (T): CA 61.682 61.682 60.751 0.931 RESID 227 (T): CB 70.444 70.444 70.377 0.067 RESID 227 (T): H 7.176 7.176 7.817 -0.641 RESID 228 (N): HA 4.015 4.015 4.717 -0.702 RESID 228 (N): CA 55.110 55.110 52.581 2.529 RESID 228 (N): CB 38.406 38.406 39.279 -0.873 RESID 229 (Y): N 119.605 119.605 118.231 1.374 RESID 229 (Y): HA 3.896 3.896 3.875 0.021 RESID 229 (Y): CA 58.669 58.669 56.055 2.614 RESID 229 (Y): CB 37.036 37.036 37.857 -0.821 RESID 229 (Y): H 8.355 8.355 8.263 0.092 RESID 230 (T): N 118.972 118.972 119.317 -0.345 RESID 230 (T): HA 5.558 5.558 5.642 -0.084 RESID 230 (T): CA 62.503 62.503 61.729 0.774 RESID 230 (T): CB 70.444 70.444 70.717 -0.273 RESID 230 (T): H 8.069 8.069 8.196 -0.127 RESID 231 (L): N 125.108 125.108 122.300 2.808 RESID 231 (L): HA 5.262 5.262 5.095 0.167 RESID 231 (L): CA 53.193 53.193 53.523 -0.329 RESID 231 (L): CB 46.347 46.347 45.193 1.154 RESID 231 (L): H 9.366 9.366 8.143 1.223 RESID 232 (V): N 118.868 118.868 115.473 3.395 RESID 232 (V): HA 4.981 4.981 4.529 0.452 RESID 232 (V): CA 59.491 59.491 60.276 -0.785 RESID 232 (V): CB 35.120 35.120 31.475 3.645 RESID 232 (V): H 9.057 9.057 8.345 0.712 RESID 233 (C): N 127.646 127.646 127.146 0.500 RESID 233 (C): HA 5.037 5.037 4.372 0.665 RESID 233 (C): CA 58.122 58.122 60.803 -2.681 RESID 233 (C): CB 27.452 27.452 25.362 2.090 RESID 233 (C): H 8.975 8.975 8.788 0.187 RESID 234 (Q): N 127.581 127.581 121.428 6.153 RESID 234 (Q): HA 5.188 5.188 4.679 0.509 RESID 234 (Q): CA 54.014 54.014 53.569 0.445 RESID 234 (Q): CB 32.655 32.655 31.549 1.106 RESID 234 (Q): H 9.224 9.224 8.053 1.171 RESID 235 (K): N 124.479 124.479 123.744 0.735 RESID 235 (K): HA 4.030 4.030 4.499 -0.469 RESID 235 (K): CA 56.753 56.753 55.930 0.823 RESID 235 (K): CB 33.203 33.203 33.714 -0.511 RESID 235 (K): H 8.909 8.909 8.695 0.214 RESID 236 (K): N 127.561 127.561 121.139 6.422 RESID 236 (K): HA 4.066 4.066 4.011 0.055 RESID 236 (K): CA 56.752 56.752 59.263 -2.511 RESID 236 (K): CB 33.395 33.395 32.854 0.541 RESID 236 (K): H 8.419 8.419 8.128 0.291 N HA C CA CB H RESID 102 (Q): 3.609 -0.130 ----- 0.785 -2.339 1.273 RESID 103 (T): 1.244 -0.245 ----- 0.269 0.186 -0.083 RESID 104 (E): 2.066 0.425 ----- -1.039 1.639 -0.333 RESID 105 (E): 4.457 0.202 ----- 0.900 1.569 0.537 RESID 106 (Y): -1.166 1.128 ----- -0.891 5.364 0.085 RESID 107 (V): 4.059 0.180 ----- 0.726 -0.052 1.814 RESID 108 (L): 0.724 -0.249 ----- 0.317 -1.656 -0.428 RESID 109 (S): -0.871 -0.068 ----- -1.017 1.404 0.314 RESID 110 (P): ----- 0.152 ----- -5.669 -1.430 ----- RESID 111 (L): 1.660 0.030 ----- -0.989 0.803 0.629 RESID 112 (F): -1.440 0.060 ----- -1.401 -0.091 -0.588 RESID 113 (D): -0.018 -0.025 ----- -1.183 0.334 0.144 RESID 114 (L): 1.002 -0.140 ----- 1.483 -3.415 0.184 RESID 115 (P): ----- -0.219 ----- 0.411 -0.009 ----- RESID 116 (A): -1.874 -0.185 ----- 1.216 -0.927 0.011 RESID 117 (S): -3.601 -0.033 ----- -1.214 0.711 -0.107 RESID 118 (K): 0.510 -0.109 ----- -0.362 -0.781 0.193 RESID 119 (E): -0.597 -0.111 ----- 0.469 -0.568 0.042 RESID 120 (D): 1.449 0.054 ----- 0.023 0.913 -0.515 RESID 121 (L): -0.252 -0.167 ----- 1.140 -0.574 -0.305 RESID 122 (M): -1.033 0.236 ----- -0.955 -1.327 0.344 RESID 123 (Q): 2.710 0.004 ----- 0.469 0.023 -0.647 RESID 124 (Q): 0.520 -0.087 ----- 1.162 0.253 0.206 RESID 125 (L): 1.524 -0.672 ----- 2.227 0.759 0.776 RESID 126 (Q): -2.195 -0.420 ----- 1.635 -1.140 -0.049 RESID 127 (V): -2.335 -0.177 ----- 0.890 -0.398 -0.751 RESID 128 (Q): -2.428 -0.219 ----- 3.341 4.394 0.209 RESID 129 (K): -6.029 -0.294 ----- 1.840 -1.581 1.017 RESID 130 (A): 0.359 -0.114 ----- 0.709 1.933 0.358 RESID 131 (M): -3.641 -0.959 ----- 0.876 0.388 -0.518 RESID 132 (L): 1.000 -0.075 ----- 0.132 0.252 -1.882 RESID 133 (E): 3.540 -0.116 ----- 0.260 -0.150 0.423 RESID 134 (S): -2.500 0.078 ----- -0.418 -1.088 -0.047 RESID 135 (T): -5.501 -0.002 ----- -1.134 2.695 -0.107 RESID 136 (E): -3.541 -0.384 ----- 0.613 0.603 -0.519 RESID 137 (Y): 3.618 0.278 ----- -0.835 -0.935 -0.165 RESID 138 (V): 2.394 -0.251 ----- 1.353 0.093 -0.461 RESID 139 (P): ----- -0.074 ----- 0.981 1.234 ----- RESID 140 (G): -3.965 ----- ----- 1.154 ----- 0.710 RESID 141 (S): -6.434 0.373 ----- -1.947 1.926 -0.460 RESID 142 (T): -4.289 0.061 ----- -2.022 -0.866 0.203 RESID 143 (S): -4.139 0.414 ----- -0.155 0.987 -0.472 RESID 144 (M): 4.655 0.175 ----- -1.007 -0.075 0.843 RESID 145 (K): 0.207 -0.483 ----- 0.168 -0.752 -0.174 RESID 146 (G): -2.345 ----- ----- 0.275 ----- -0.307 RESID 147 (I): -5.670 -0.328 ----- -0.745 -1.064 -0.927 RESID 148 (I): -0.074 -0.110 ----- -0.900 0.834 0.403 RESID 149 (R): 1.846 -0.295 ----- -0.256 0.042 -0.394 RESID 150 (V): 0.504 -0.057 ----- -0.771 -1.233 0.149 RESID 151 (L): -1.435 -0.130 ----- 1.297 2.159 0.533 RESID 152 (N): 2.845 -0.089 ----- -0.304 -2.246 0.371 RESID 153 (I): -0.345 -0.164 ----- 0.425 -0.088 0.261 RESID 154 (S): -3.957 -0.238 ----- -0.776 -0.195 -0.595 RESID 155 (F): 4.173 -0.050 ----- 1.603 0.206 0.553 RESID 156 (E): -2.006 -0.073 ----- 0.981 1.182 1.112 RESID 157 (K): -0.935 0.513 ----- 1.066 2.893 0.070 RESID 158 (L): -3.756 -0.172 ----- 1.677 3.121 -0.163 RESID 159 (V): -2.297 0.260 ----- -0.541 2.360 0.150 RESID 160 (Y): -4.859 0.306 ----- -1.729 1.617 0.207 RESID 161 (V): -3.937 -0.162 ----- -0.550 1.171 -0.070 RESID 162 (R): 2.041 0.366 ----- 0.035 -1.952 -0.628 RESID 163 (M): 4.173 0.438 ----- 0.326 2.793 0.962 RESID 164 (S): -1.043 0.083 ----- -0.975 -0.637 0.219 RESID 165 (L): 1.195 0.318 ----- -0.491 0.313 0.186 RESID 166 (D): 3.360 0.109 ----- -0.569 -3.662 1.117 RESID 167 (D): 0.009 -0.529 ----- 1.759 -2.533 0.402 RESID 168 (W): -6.851 -0.585 ----- 0.557 -2.108 0.907 RESID 169 (Q): 7.732 -0.325 ----- 2.552 -1.149 -0.424 RESID 170 (T): 0.104 0.059 ----- -0.182 2.044 2.551 RESID 171 (H): -9.301 0.049 ----- 1.507 1.308 0.063 RESID 172 (Y): -2.996 0.191 ----- 0.865 3.357 0.612 RESID 173 (D): 5.267 1.099 ----- -1.539 3.179 -0.029 RESID 174 (I): 5.053 0.010 ----- 0.053 1.430 0.859 RESID 175 (L): 0.772 -0.047 ----- 1.429 -0.593 0.132 RESID 176 (A): 1.859 0.387 ----- -0.463 -0.552 0.237 RESID 177 (E): -1.416 0.115 ----- -0.031 0.726 0.394 RESID 178 (Y): 1.521 0.007 ----- 0.033 -0.282 0.535 RESID 179 (V): 3.408 -0.138 ----- 0.542 -0.746 -0.573 RESID 180 (P): ----- -0.288 ----- -0.616 0.632 ----- RESID 181 (N): -3.656 0.000 ----- -0.151 0.323 -0.385 RESID 182 (S): -2.383 -0.295 ----- -0.095 0.496 -0.079 RESID 183 (C): 3.127 0.114 ----- 1.292 -1.752 0.471 RESID 184 (D): 3.566 0.018 ----- -1.511 -0.950 0.395 RESID 185 (G): -0.346 ----- ----- -0.665 ----- 0.437 RESID 186 (E): -0.511 -0.085 ----- 0.212 0.322 -0.194 RESID 187 (T): 3.525 0.325 ----- 0.239 1.557 1.224 RESID 188 (D): -2.040 -0.313 ----- 0.058 1.544 -0.595 RESID 189 (Q): -4.305 0.177 ----- -0.446 0.514 -0.660 RESID 190 (F): -6.020 -0.325 ----- 0.158 1.014 -0.459 RESID 191 (S): 1.445 -0.355 ----- -0.029 0.699 0.888 RESID 192 (F): -2.391 0.065 ----- 0.488 -0.512 -0.179 RESID 193 (K): -3.565 0.154 ----- 0.436 1.765 -0.081 RESID 194 (I): -3.392 -0.185 ----- 1.135 1.894 0.012 RESID 195 (S): 4.166 0.592 ----- -1.153 1.292 -0.015 RESID 196 (L): 3.949 0.536 ----- -2.213 1.928 0.055 RESID 197 (V): 4.631 0.065 ----- -0.086 -1.224 0.223 RESID 198 (P): ----- 0.068 ----- -3.463 2.407 ----- RESID 199 (P): ----- 0.215 ----- -0.468 1.938 ----- RESID 200 (Y): 4.772 -0.423 ----- 1.374 0.019 0.987 RESID 201 (Q): -0.789 -0.256 ----- -1.721 -1.200 -0.982 RESID 202 (K): -4.256 -0.241 ----- -1.083 2.921 -1.475 RESID 203 (D): 1.214 -0.132 ----- 1.074 -0.430 0.708 RESID 204 (G): 9.896 ----- ----- 0.863 ----- 1.115 RESID 205 (S): 0.216 -0.022 ----- 1.468 -0.408 -0.638 RESID 206 (K): 3.369 1.095 ----- -1.563 5.914 0.632 RESID 207 (V): 1.362 0.381 ----- 0.359 1.803 0.948 RESID 208 (E): -4.138 0.678 ----- -0.400 3.821 -0.488 RESID 209 (F): -6.738 0.579 ----- 0.689 0.266 1.216 RESID 210 (C): -3.572 -0.135 ----- -0.973 -2.107 -0.098 RESID 211 (I): -2.417 -0.154 ----- 0.507 1.913 0.491 RESID 212 (R): -0.194 0.430 ----- 0.099 2.519 -0.062 RESID 213 (Y): -0.866 0.105 ----- -2.117 1.016 0.301 RESID 214 (E): -1.279 0.265 ----- 0.102 0.729 1.020 RESID 215 (T): -4.068 0.008 ----- 0.962 1.972 -0.825 RESID 216 (S): -2.358 0.090 ----- -1.289 -0.307 -0.404 RESID 217 (V): -2.276 0.031 ----- -0.072 -0.277 0.746 RESID 218 (G): 1.011 ----- ----- 0.320 ----- -0.386 RESID 219 (T): 0.705 -0.127 ----- -0.861 0.866 0.109 RESID 220 (F): -0.321 0.102 ----- -0.131 0.763 0.023 RESID 221 (W): -2.897 0.451 ----- -1.161 0.582 0.149 RESID 222 (S): -1.627 0.443 ----- -1.118 2.067 0.389 RESID 223 (N): -1.015 0.082 ----- -0.942 -3.491 1.039 RESID 224 (N): ----- -0.283 ----- -2.906 -3.395 ----- RESID 225 (N): -0.485 -0.346 ----- 0.426 -1.565 0.832 RESID 226 (G): -10.607 ----- ----- -0.455 ----- -1.251 RESID 227 (T): -7.081 -0.227 ----- 0.931 0.067 -0.641 RESID 228 (N): ----- -0.702 ----- 2.529 -0.873 ----- RESID 229 (Y): 1.374 0.021 ----- 2.614 -0.821 0.092 RESID 230 (T): -0.345 -0.084 ----- 0.774 -0.273 -0.127 RESID 231 (L): 2.808 0.167 ----- -0.329 1.154 1.223 RESID 232 (V): 3.395 0.452 ----- -0.785 3.645 0.712 RESID 233 (C): 0.500 0.665 ----- -2.681 2.090 0.187 RESID 234 (Q): 6.153 0.509 ----- 0.445 1.106 1.171 RESID 235 (K): 0.735 -0.469 ----- 0.823 -0.511 0.214 RESID 236 (K): 6.422 0.055 ----- -2.511 0.541 0.291 DATA CS_STAT_INFO N RMS: 3.501 ppm Count: 127 Average Difference: 0.327 +/- 3.500 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 130 Average Difference: -0.017 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 136 Average Difference: 0.031 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.739 ppm Count: 130 Average Difference: -0.409 +/- 1.697 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 127 Average Difference: -0.148 +/- 0.649 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.054 0.351 RESID 101 (M): CA 55.657 55.657 56.611 -0.954 RESID 101 (M): CB 32.655 32.655 31.210 1.444 RESID 102 (Q): N 122.307 122.307 115.713 6.594 RESID 102 (Q): HA 4.371 4.371 3.839 0.532 RESID 102 (Q): CA 55.931 55.931 57.302 -1.371 RESID 102 (Q): CB 29.369 29.369 28.273 1.096 RESID 102 (Q): H 8.489 8.489 7.754 0.735 RESID 103 (T): N 116.150 116.150 112.640 3.510 RESID 103 (T): HA 4.296 4.296 4.554 -0.258 RESID 103 (T): CA 61.955 61.955 60.946 1.009 RESID 103 (T): CB 69.897 69.897 70.279 -0.382 RESID 103 (T): H 8.182 8.182 8.033 0.149 RESID 104 (E): N 123.445 123.445 118.044 5.401 RESID 104 (E): HA 4.281 4.281 4.520 -0.239 RESID 104 (E): CA 56.205 56.205 55.853 0.352 RESID 104 (E): CB 30.464 30.464 28.792 1.672 RESID 104 (E): H 8.423 8.423 8.605 -0.182 RESID 105 (E): N 122.562 122.562 119.692 2.870 RESID 105 (E): HA 4.351 4.351 4.302 0.049 RESID 105 (E): CA 55.931 55.931 53.693 2.238 RESID 105 (E): CB 32.107 32.107 32.448 -0.341 RESID 105 (E): H 8.340 8.340 7.228 1.112 RESID 106 (Y): N 120.557 120.557 117.665 2.892 RESID 106 (Y): HA 5.020 5.020 4.364 0.656 RESID 106 (Y): CA 57.300 57.300 58.065 -0.764 RESID 106 (Y): CB 41.692 41.692 37.229 4.463 RESID 106 (Y): H 8.287 8.287 8.100 0.187 RESID 107 (V): N 117.827 117.827 118.077 -0.250 RESID 107 (V): HA 4.613 4.613 3.891 0.722 RESID 107 (V): CA 59.491 59.491 58.730 0.761 RESID 107 (V): CB 35.393 35.393 35.725 -0.332 RESID 107 (V): H 9.187 9.187 7.439 1.748 RESID 108 (L): N 122.337 122.337 121.087 1.250 RESID 108 (L): HA 5.007 5.007 4.860 0.147 RESID 108 (L): CA 53.193 53.193 53.673 -0.480 RESID 108 (L): CB 43.882 43.882 43.858 0.023 RESID 108 (L): H 8.287 8.287 8.124 0.163 RESID 109 (S): N 118.013 118.013 120.153 -2.140 RESID 109 (S): HA 4.851 4.851 4.748 0.103 RESID 109 (S): CA 54.562 54.562 55.667 -1.105 RESID 109 (S): CB 64.420 64.420 63.802 0.618 RESID 109 (S): H 8.974 8.974 8.582 0.392 RESID 110 (P): HA 4.643 4.643 4.478 0.165 RESID 110 (P): CA 55.902 55.902 61.617 -5.715 RESID 110 (P): CB 30.672 30.672 32.226 -1.554 RESID 111 (L): N 122.242 122.242 121.727 0.515 RESID 111 (L): HA 4.664 4.664 4.562 0.102 RESID 111 (L): CA 53.193 53.193 54.242 -1.049 RESID 111 (L): CB 40.870 40.870 41.373 -0.503 RESID 111 (L): H 8.460 8.460 8.393 0.067 RESID 112 (F): N 114.591 114.591 113.789 0.802 RESID 112 (F): HA 4.976 4.976 4.781 0.195 RESID 112 (F): CA 54.288 54.288 55.603 -1.315 RESID 112 (F): CB 40.596 40.596 40.032 0.564 RESID 112 (F): H 6.530 6.530 7.039 -0.509 RESID 113 (D): N 120.637 120.637 121.154 -0.517 RESID 113 (D): HA 4.982 4.982 4.960 0.022 RESID 113 (D): CA 52.919 52.919 54.305 -1.386 RESID 113 (D): CB 43.335 43.335 42.831 0.504 RESID 113 (D): H 8.851 8.851 8.708 0.143 RESID 114 (L): N 122.704 122.704 120.968 1.736 RESID 114 (L): HA 4.831 4.831 4.958 -0.127 RESID 114 (L): CA 52.919 52.919 52.028 0.891 RESID 114 (L): CB 41.144 41.144 44.673 -3.529 RESID 114 (L): H 8.588 8.588 8.411 0.177 RESID 115 (P): HA 4.447 4.447 4.637 -0.190 RESID 115 (P): CA 63.598 63.598 63.433 0.165 RESID 115 (P): CB 31.560 31.560 31.662 -0.102 RESID 116 (A): N 126.266 126.266 126.898 -0.632 RESID 116 (A): HA 4.224 4.224 4.379 -0.155 RESID 116 (A): CA 53.740 53.740 52.458 1.282 RESID 116 (A): CB 19.511 19.511 19.850 -0.339 RESID 116 (A): H 9.280 9.280 9.089 0.191 RESID 117 (S): N 108.944 108.944 110.464 -1.520 RESID 117 (S): HA 4.727 4.727 4.630 0.097 RESID 117 (S): CA 56.205 56.205 56.554 -0.349 RESID 117 (S): CB 66.611 66.611 63.834 2.777 RESID 117 (S): H 7.564 7.564 7.461 0.103 RESID 118 (K): N 123.715 123.715 124.216 -0.501 RESID 118 (K): HA 4.020 4.020 4.049 -0.029 RESID 118 (K): CA 59.217 59.217 59.435 -0.218 RESID 118 (K): CB 31.560 31.560 31.895 -0.335 RESID 118 (K): H 9.075 9.075 8.838 0.237 RESID 119 (E): N 119.273 119.273 120.332 -1.059 RESID 119 (E): HA 3.936 3.936 4.000 -0.064 RESID 119 (E): CA 60.586 60.586 59.758 0.828 RESID 119 (E): CB 28.821 28.821 29.456 -0.635 RESID 119 (E): H 8.670 8.670 7.742 0.928 RESID 120 (D): N 120.773 120.773 118.475 2.298 RESID 120 (D): HA 4.418 4.418 4.405 0.013 RESID 120 (D): CA 57.300 57.300 57.055 0.245 RESID 120 (D): CB 41.418 41.418 40.535 0.883 RESID 120 (D): H 7.834 7.834 8.317 -0.483 RESID 121 (L): N 120.542 120.542 121.422 -0.880 RESID 121 (L): HA 3.853 3.853 4.069 -0.216 RESID 121 (L): CA 58.943 58.943 58.068 0.875 RESID 121 (L): CB 41.418 41.418 42.001 -0.583 RESID 121 (L): H 7.891 7.891 8.055 -0.164 RESID 122 (M): N 115.657 115.657 116.246 -0.589 RESID 122 (M): HA 4.259 4.259 4.088 0.171 RESID 122 (M): CA 56.753 56.753 57.603 -0.850 RESID 122 (M): CB 29.917 29.917 31.428 -1.511 RESID 122 (M): H 8.551 8.551 8.328 0.223 RESID 123 (Q): N 119.199 119.199 117.184 2.015 RESID 123 (Q): HA 4.080 4.080 4.045 0.035 RESID 123 (Q): CA 59.217 59.217 58.461 0.756 RESID 123 (Q): CB 28.274 28.274 28.540 -0.266 RESID 123 (Q): H 7.942 7.942 8.021 -0.079 RESID 124 (Q): N 118.714 118.714 118.982 -0.268 RESID 124 (Q): HA 4.203 4.203 4.237 -0.034 RESID 124 (Q): CA 58.943 58.943 57.834 1.109 RESID 124 (Q): CB 29.095 29.095 28.673 0.422 RESID 124 (Q): H 7.905 7.905 7.759 0.146 RESID 125 (L): N 122.726 122.726 120.354 2.372 RESID 125 (L): HA 3.659 3.659 4.236 -0.577 RESID 125 (L): CA 57.574 57.574 55.251 2.323 RESID 125 (L): CB 42.513 42.513 41.620 0.893 RESID 125 (L): H 9.034 9.034 8.229 0.805 RESID 126 (Q): N 114.405 114.405 117.064 -2.659 RESID 126 (Q): HA 3.841 3.841 4.222 -0.381 RESID 126 (Q): CA 58.396 58.396 56.809 1.587 RESID 126 (Q): CB 28.000 28.000 28.832 -0.832 RESID 126 (Q): H 7.437 7.437 7.556 -0.119 RESID 127 (V): N 115.174 115.174 117.367 -2.193 RESID 127 (V): HA 3.960 3.960 4.172 -0.212 RESID 127 (V): CA 64.146 64.146 63.221 0.925 RESID 127 (V): CB 33.203 33.203 33.604 -0.401 RESID 127 (V): H 7.056 7.056 7.693 -0.637 RESID 128 (Q): N 116.167 116.167 117.496 -1.329 RESID 128 (Q): HA 4.355 4.355 4.645 -0.290 RESID 128 (Q): CA 57.574 57.574 54.157 3.417 RESID 128 (Q): CB 30.738 30.738 26.530 4.207 RESID 128 (Q): H 8.323 8.323 8.135 0.188 RESID 129 (K): N 113.827 113.827 119.779 -5.952 RESID 129 (K): HA 3.646 3.646 3.903 -0.257 RESID 129 (K): CA 60.586 60.586 58.784 1.802 RESID 129 (K): CB 30.191 30.191 31.558 -1.367 RESID 129 (K): H 8.621 8.621 7.625 0.996 RESID 130 (A): N 120.394 120.394 121.151 -0.757 RESID 130 (A): HA 4.976 4.976 4.652 0.324 RESID 130 (A): CA 51.002 51.002 50.519 0.483 RESID 130 (A): CB 22.249 22.249 18.767 3.482 RESID 130 (A): H 7.891 7.891 7.632 0.259 RESID 131 (M): N 117.794 117.794 121.396 -3.602 RESID 131 (M): HA 4.578 4.578 5.308 -0.730 RESID 131 (M): CA 54.836 54.836 53.524 1.312 RESID 131 (M): CB 38.132 38.132 37.358 0.773 RESID 131 (M): H 8.715 8.715 8.973 -0.258 RESID 132 (L): N 123.183 123.183 121.462 1.721 RESID 132 (L): HA 4.171 4.171 4.237 -0.066 RESID 132 (L): CA 55.931 55.931 55.631 0.300 RESID 132 (L): CB 43.335 43.335 43.145 0.190 RESID 132 (L): H 6.916 6.916 8.795 -1.879 RESID 133 (E): N 128.994 128.994 125.431 3.563 RESID 133 (E): HA 4.395 4.395 4.512 -0.117 RESID 133 (E): CA 57.026 57.026 57.126 -0.100 RESID 133 (E): CB 32.381 32.381 32.480 -0.099 RESID 133 (E): H 9.586 9.586 9.158 0.428 RESID 134 (S): N 110.557 110.557 112.468 -1.911 RESID 134 (S): HA 4.768 4.768 4.817 -0.049 RESID 134 (S): CA 57.300 57.300 57.662 -0.362 RESID 134 (S): CB 65.241 65.241 66.655 -1.414 RESID 134 (S): H 7.782 7.782 7.790 -0.008 RESID 135 (T): N 110.147 110.147 114.727 -4.580 RESID 135 (T): HA 5.054 5.054 4.950 0.104 RESID 135 (T): CA 59.217 59.217 60.324 -1.107 RESID 135 (T): CB 72.909 72.909 70.907 2.002 RESID 135 (T): H 8.304 8.304 8.678 -0.374 RESID 136 (E): N 120.953 120.953 122.156 -1.203 RESID 136 (E): HA 4.524 4.524 4.568 -0.044 RESID 136 (E): CA 55.110 55.110 54.455 0.655 RESID 136 (E): CB 33.203 33.203 33.177 0.026 RESID 136 (E): H 8.648 8.648 8.740 -0.092 RESID 137 (Y): N 126.389 126.389 120.089 6.300 RESID 137 (Y): HA 4.706 4.706 4.703 0.003 RESID 137 (Y): CA 57.848 57.848 57.467 0.381 RESID 137 (Y): CB 38.406 38.406 39.803 -1.397 RESID 137 (Y): H 8.889 8.889 7.774 1.115 RESID 138 (V): N 127.128 127.128 122.733 4.395 RESID 138 (V): HA 4.273 4.273 4.423 -0.150 RESID 138 (V): CA 60.586 60.586 59.266 1.321 RESID 138 (V): CB 32.655 32.655 32.216 0.439 RESID 138 (V): H 7.828 7.828 8.436 -0.608 RESID 139 (P): HA 4.410 4.410 4.547 -0.137 RESID 139 (P): CA 63.872 63.872 62.693 1.179 RESID 139 (P): CB 32.107 32.107 31.457 0.650 RESID 140 (G): N 111.669 111.669 116.981 -5.312 RESID 140 (G): CA 46.073 46.073 45.037 1.036 RESID 140 (G): H 8.869 8.869 9.240 -0.371 RESID 141 (S): N 113.461 113.461 118.999 -5.538 RESID 141 (S): HA 4.854 4.854 4.420 0.434 RESID 141 (S): CA 57.300 57.300 58.677 -1.377 RESID 141 (S): CB 65.789 65.789 63.399 2.390 RESID 141 (S): H 7.852 7.852 7.977 -0.125 RESID 142 (T): N 117.213 117.213 122.995 -5.782 RESID 142 (T): HA 4.424 4.424 3.973 0.451 RESID 142 (T): CA 60.586 60.586 62.533 -1.947 RESID 142 (T): CB 66.884 66.884 67.146 -0.262 RESID 142 (T): H 8.722 8.722 8.511 0.211 RESID 143 (S): N 114.963 114.963 118.056 -3.093 RESID 143 (S): HA 5.512 5.512 5.150 0.362 RESID 143 (S): CA 56.753 56.753 57.724 -0.971 RESID 143 (S): CB 66.337 66.337 66.734 -0.397 RESID 143 (S): H 7.856 7.856 8.709 -0.853 RESID 144 (M): N 123.663 123.663 122.459 1.204 RESID 144 (M): HA 4.811 4.811 5.010 -0.199 RESID 144 (M): CA 54.014 54.014 54.077 -0.063 RESID 144 (M): CB 37.036 37.036 35.728 1.308 RESID 144 (M): H 9.000 9.000 8.398 0.602 RESID 145 (K): N 125.649 125.649 126.798 -1.149 RESID 145 (K): HA 4.735 4.735 5.118 -0.383 RESID 145 (K): CA 54.288 54.288 54.061 0.227 RESID 145 (K): CB 34.846 34.846 35.782 -0.936 RESID 145 (K): H 8.782 8.782 9.138 -0.356 RESID 146 (G): N 111.190 111.190 113.181 -1.991 RESID 146 (G): CA 43.882 43.882 43.168 0.714 RESID 146 (G): H 7.960 7.960 7.815 0.145 RESID 147 (I): N 119.909 119.909 123.349 -3.440 RESID 147 (I): HA 4.841 4.841 5.075 -0.234 RESID 147 (I): CA 58.396 58.396 59.032 -0.636 RESID 147 (I): CB 38.132 38.132 39.633 -1.501 RESID 147 (I): H 8.070 8.070 8.794 -0.724 RESID 148 (I): N 129.024 129.024 128.769 0.255 RESID 148 (I): HA 4.521 4.521 4.564 -0.043 RESID 148 (I): CA 59.217 59.217 60.298 -1.081 RESID 148 (I): CB 41.965 41.965 40.679 1.286 RESID 148 (I): H 9.848 9.848 9.491 0.357 RESID 149 (R): N 128.476 128.476 128.474 0.002 RESID 149 (R): HA 5.242 5.242 5.333 -0.091 RESID 149 (R): CA 53.193 53.193 53.942 -0.749 RESID 149 (R): CB 31.286 31.286 31.195 0.091 RESID 149 (R): H 8.847 8.847 9.281 -0.434 RESID 150 (V): N 117.388 117.388 122.366 -4.978 RESID 150 (V): HA 5.157 5.157 5.265 -0.108 RESID 150 (V): CA 57.574 57.574 57.980 -0.406 RESID 150 (V): CB 34.024 34.024 34.801 -0.777 RESID 150 (V): H 8.866 8.866 8.807 0.059 RESID 151 (L): N 121.468 121.468 122.683 -1.215 RESID 151 (L): HA 4.420 4.420 4.530 -0.110 RESID 151 (L): CA 54.288 54.288 53.315 0.973 RESID 151 (L): CB 44.430 44.430 44.388 0.042 RESID 151 (L): H 8.405 8.405 7.736 0.669 RESID 152 (N): N 127.400 127.400 123.559 3.841 RESID 152 (N): HA 4.682 4.682 4.755 -0.073 RESID 152 (N): CA 53.467 53.467 53.342 0.125 RESID 152 (N): CB 35.941 35.941 38.029 -2.088 RESID 152 (N): H 9.019 9.019 8.663 0.356 RESID 153 (I): N 119.199 119.199 118.662 0.537 RESID 153 (I): HA 4.302 4.302 4.565 -0.263 RESID 153 (I): CA 61.408 61.408 60.575 0.834 RESID 153 (I): CB 39.227 39.227 38.682 0.545 RESID 153 (I): H 7.922 7.922 7.861 0.061 RESID 154 (S): N 112.583 112.583 114.461 -1.878 RESID 154 (S): HA 4.535 4.535 4.696 -0.161 RESID 154 (S): CA 57.026 57.026 57.860 -0.834 RESID 154 (S): CB 65.515 65.515 65.721 -0.206 RESID 154 (S): H 7.393 7.393 7.516 -0.123 RESID 155 (F): N 123.790 123.790 123.566 0.224 RESID 155 (F): HA 4.422 4.422 4.498 -0.076 RESID 155 (F): CA 60.312 60.312 59.076 1.236 RESID 155 (F): CB 38.953 38.953 40.207 -1.254 RESID 155 (F): H 8.744 8.744 8.848 -0.104 RESID 156 (E): N 119.425 119.425 120.644 -1.219 RESID 156 (E): HA 4.279 4.279 4.241 0.038 RESID 156 (E): CA 56.479 56.479 55.959 0.520 RESID 156 (E): CB 29.917 29.917 28.398 1.519 RESID 156 (E): H 8.365 8.365 8.594 -0.229 RESID 157 (K): N 122.539 122.539 122.780 -0.241 RESID 157 (K): HA 4.912 4.912 4.741 0.171 RESID 157 (K): CA 55.657 55.657 54.354 1.303 RESID 157 (K): CB 37.036 37.036 35.065 1.971 RESID 157 (K): H 8.172 8.172 7.957 0.215 RESID 158 (L): N 122.891 122.891 125.947 -3.056 RESID 158 (L): HA 4.380 4.380 4.734 -0.354 RESID 158 (L): CA 54.836 54.836 53.263 1.573 RESID 158 (L): CB 46.347 46.347 44.796 1.551 RESID 158 (L): H 8.542 8.542 8.695 -0.153 RESID 159 (V): N 123.985 123.985 126.302 -2.317 RESID 159 (V): HA 4.426 4.426 4.716 -0.290 RESID 159 (V): CA 61.134 61.134 61.298 -0.164 RESID 159 (V): CB 33.477 33.477 32.909 0.568 RESID 159 (V): H 8.722 8.722 8.632 0.090 RESID 160 (Y): N 123.086 123.086 128.144 -5.058 RESID 160 (Y): HA 5.334 5.334 5.287 0.047 RESID 160 (Y): CA 55.383 55.383 56.429 -1.046 RESID 160 (Y): CB 42.239 42.239 42.149 0.090 RESID 160 (Y): H 9.036 9.036 9.182 -0.146 RESID 161 (V): N 121.753 121.753 125.771 -4.018 RESID 161 (V): HA 4.394 4.394 4.652 -0.258 RESID 161 (V): CA 61.408 61.408 61.967 -0.559 RESID 161 (V): CB 32.929 32.929 32.184 0.745 RESID 161 (V): H 9.291 9.291 9.364 -0.073 RESID 162 (R): N 129.832 129.832 128.615 1.217 RESID 162 (R): HA 5.475 5.475 5.314 0.161 RESID 162 (R): CA 55.110 55.110 54.880 0.230 RESID 162 (R): CB 31.286 31.286 32.256 -0.970 RESID 162 (R): H 8.857 8.857 9.607 -0.750 RESID 163 (M): N 125.116 125.116 123.238 1.878 RESID 163 (M): HA 5.978 5.978 5.532 0.446 RESID 163 (M): CA 53.193 53.193 53.550 -0.357 RESID 163 (M): CB 38.406 38.406 35.711 2.695 RESID 163 (M): H 9.483 9.483 8.833 0.650 RESID 164 (S): N 112.107 112.107 115.336 -3.229 RESID 164 (S): HA 4.554 4.554 4.639 -0.085 RESID 164 (S): CA 57.026 57.026 57.639 -0.613 RESID 164 (S): CB 64.146 64.146 64.222 -0.076 RESID 164 (S): H 8.636 8.636 8.503 0.133 RESID 165 (L): N 128.731 128.731 124.758 3.973 RESID 165 (L): HA 4.874 4.874 4.652 0.222 RESID 165 (L): CA 54.288 54.288 54.255 0.033 RESID 165 (L): CB 42.513 42.513 41.200 1.313 RESID 165 (L): H 9.082 9.082 8.358 0.724 RESID 166 (D): N 121.872 121.872 119.733 2.139 RESID 166 (D): HA 4.750 4.750 4.645 0.105 RESID 166 (D): CA 52.097 52.097 52.621 -0.524 RESID 166 (D): CB 40.049 40.049 43.280 -3.231 RESID 166 (D): H 8.276 8.276 7.156 1.120 RESID 167 (D): N 118.123 118.123 118.708 -0.585 RESID 167 (D): HA 4.136 4.136 4.696 -0.560 RESID 167 (D): CA 56.205 56.205 54.803 1.402 RESID 167 (D): CB 38.679 38.679 40.979 -2.300 RESID 167 (D): H 8.908 8.908 8.636 0.272 RESID 168 (W): N 108.312 108.312 114.199 -5.887 RESID 168 (W): HA 3.802 3.802 4.390 -0.588 RESID 168 (W): CA 58.669 58.669 57.613 1.056 RESID 168 (W): CB 24.166 24.166 26.493 -2.327 RESID 168 (W): H 8.260 8.260 7.474 0.786 RESID 169 (Q): N 123.579 123.579 116.782 6.797 RESID 169 (Q): HA 4.101 4.101 4.325 -0.224 RESID 169 (Q): CA 59.491 59.491 57.507 1.984 RESID 169 (Q): CB 28.548 28.548 29.365 -0.817 RESID 169 (Q): H 7.656 7.656 8.132 -0.476 RESID 170 (T): N 113.203 113.203 114.896 -1.693 RESID 170 (T): HA 4.487 4.487 4.487 0.000 RESID 170 (T): CA 60.860 60.860 60.741 0.119 RESID 170 (T): CB 72.909 72.909 70.983 1.926 RESID 170 (T): H 9.892 9.892 7.482 2.410 RESID 171 (H): N 113.176 113.176 123.178 -10.002 RESID 171 (H): HA 5.393 5.393 5.460 -0.067 RESID 171 (H): CA 55.383 55.383 54.381 1.002 RESID 171 (H): CB 33.203 33.203 31.790 1.413 RESID 171 (H): H 7.870 7.870 8.268 -0.398 RESID 172 (Y): N 118.397 118.397 124.407 -6.010 RESID 172 (Y): HA 4.750 4.750 4.727 0.023 RESID 172 (Y): CA 57.300 57.300 54.306 2.994 RESID 172 (Y): CB 41.692 41.692 36.333 5.359 RESID 172 (Y): H 9.040 9.040 8.528 0.512 RESID 173 (D): N 124.367 124.367 121.448 2.919 RESID 173 (D): HA 5.653 5.653 4.804 0.849 RESID 173 (D): CA 53.467 53.467 55.254 -1.786 RESID 173 (D): CB 41.965 41.965 40.523 1.442 RESID 173 (D): H 8.454 8.454 7.925 0.529 RESID 174 (I): N 125.740 125.740 124.718 1.022 RESID 174 (I): HA 4.227 4.227 4.163 0.064 RESID 174 (I): CA 60.586 60.586 60.223 0.363 RESID 174 (I): CB 41.144 41.144 40.123 1.021 RESID 174 (I): H 9.567 9.567 8.877 0.690 RESID 175 (L): N 129.668 129.668 129.415 0.253 RESID 175 (L): HA 4.195 4.195 3.786 0.409 RESID 175 (L): CA 55.110 55.110 53.743 1.367 RESID 175 (L): CB 42.239 42.239 42.575 -0.336 RESID 175 (L): H 8.662 8.662 8.353 0.309 RESID 176 (A): N 132.270 132.270 130.155 2.115 RESID 176 (A): HA 4.711 4.711 4.381 0.330 RESID 176 (A): CA 51.550 51.550 51.536 0.014 RESID 176 (A): CB 19.785 19.785 20.679 -0.894 RESID 176 (A): H 8.921 8.921 8.610 0.311 RESID 177 (E): N 120.299 120.299 121.682 -1.383 RESID 177 (E): HA 4.754 4.754 4.496 0.258 RESID 177 (E): CA 54.836 54.836 55.084 -0.248 RESID 177 (E): CB 32.655 32.655 30.902 1.752 RESID 177 (E): H 9.131 9.131 8.889 0.242 RESID 178 (Y): N 127.129 127.129 127.373 -0.244 RESID 178 (Y): HA 3.272 3.272 3.464 -0.192 RESID 178 (Y): CA 58.396 58.396 57.370 1.026 RESID 178 (Y): CB 38.132 38.132 38.385 -0.253 RESID 178 (Y): H 9.078 9.078 8.647 0.431 RESID 179 (V): N 132.469 132.469 129.539 2.930 RESID 179 (V): HA 3.935 3.935 4.012 -0.077 RESID 179 (V): CA 59.765 59.765 59.604 0.161 RESID 179 (V): CB 31.012 31.012 31.788 -0.776 RESID 179 (V): H 7.741 7.741 8.148 -0.407 RESID 180 (P): HA 3.996 3.996 4.045 -0.048 RESID 180 (P): CA 63.598 63.598 63.747 -0.149 RESID 180 (P): CB 32.107 32.107 31.559 0.547 RESID 181 (N): N 115.296 115.296 118.489 -3.193 RESID 181 (N): HA 4.488 4.488 4.439 0.049 RESID 181 (N): CA 54.562 54.562 54.645 -0.083 RESID 181 (N): CB 37.584 37.584 37.287 0.297 RESID 181 (N): H 8.698 8.698 8.894 -0.196 RESID 182 (S): N 112.170 112.170 114.159 -1.989 RESID 182 (S): HA 4.150 4.150 4.463 -0.313 RESID 182 (S): CA 59.491 59.491 58.262 1.229 RESID 182 (S): CB 63.872 63.872 63.137 0.735 RESID 182 (S): H 7.754 7.754 7.708 0.046 RESID 183 (C): N 124.382 124.382 120.655 3.727 RESID 183 (C): HA 5.252 5.252 5.251 0.001 RESID 183 (C): CA 59.217 59.217 56.833 2.385 RESID 183 (C): CB 28.548 28.548 29.252 -0.704 RESID 183 (C): H 8.115 8.115 7.526 0.589 RESID 184 (D): N 130.284 130.284 125.468 4.816 RESID 184 (D): HA 4.894 4.894 4.709 0.185 RESID 184 (D): CA 52.371 52.371 52.827 -0.456 RESID 184 (D): CB 40.322 40.322 40.252 0.070 RESID 184 (D): H 8.748 8.748 8.633 0.115 RESID 185 (G): N 113.783 113.783 110.835 2.948 RESID 185 (G): CA 45.799 45.799 46.403 -0.604 RESID 185 (G): H 8.727 8.727 8.664 0.063 RESID 186 (E): N 120.957 120.957 120.711 0.246 RESID 186 (E): HA 4.417 4.417 4.488 -0.071 RESID 186 (E): CA 58.122 58.122 57.974 0.148 RESID 186 (E): CB 31.834 31.834 31.203 0.631 RESID 186 (E): H 8.075 8.075 7.891 0.184 RESID 187 (T): N 111.439 111.439 111.927 -0.488 RESID 187 (T): HA 5.408 5.408 4.984 0.424 RESID 187 (T): CA 59.765 59.765 60.513 -0.748 RESID 187 (T): CB 74.004 74.004 72.232 1.772 RESID 187 (T): H 8.859 8.859 8.812 0.047 RESID 188 (D): N 117.200 117.200 119.513 -2.313 RESID 188 (D): HA 4.929 4.929 5.189 -0.260 RESID 188 (D): CA 53.740 53.740 53.856 -0.116 RESID 188 (D): CB 47.442 47.442 44.985 2.457 RESID 188 (D): H 8.265 8.265 8.969 -0.704 RESID 189 (Q): N 114.492 114.492 118.528 -4.036 RESID 189 (Q): HA 5.647 5.647 5.660 -0.013 RESID 189 (Q): CA 54.288 54.288 54.733 -0.445 RESID 189 (Q): CB 32.381 32.381 32.300 0.081 RESID 189 (Q): H 8.130 8.130 8.923 -0.793 RESID 190 (F): N 118.210 118.210 123.061 -4.851 RESID 190 (F): HA 5.087 5.087 5.509 -0.422 RESID 190 (F): CA 55.931 55.931 56.149 -0.218 RESID 190 (F): CB 44.156 44.156 43.491 0.665 RESID 190 (F): H 9.135 9.135 9.490 -0.355 RESID 191 (S): N 117.213 117.213 116.089 1.124 RESID 191 (S): HA 5.711 5.711 6.019 -0.308 RESID 191 (S): CA 56.205 56.205 56.164 0.041 RESID 191 (S): CB 67.158 67.158 66.461 0.697 RESID 191 (S): H 10.154 10.154 9.195 0.959 RESID 192 (F): N 116.627 116.627 119.283 -2.656 RESID 192 (F): HA 5.079 5.079 5.104 -0.025 RESID 192 (F): CA 56.205 56.205 55.844 0.361 RESID 192 (F): CB 41.418 41.418 42.294 -0.876 RESID 192 (F): H 8.370 8.370 8.673 -0.303 RESID 193 (K): N 120.052 120.052 120.034 0.018 RESID 193 (K): HA 4.993 4.993 4.811 0.182 RESID 193 (K): CA 54.836 54.836 54.925 -0.089 RESID 193 (K): CB 36.215 36.215 35.065 1.150 RESID 193 (K): H 8.258 8.258 8.124 0.134 RESID 194 (I): N 122.112 122.112 119.107 3.005 RESID 194 (I): HA 4.297 4.297 4.710 -0.413 RESID 194 (I): CA 60.312 60.312 58.990 1.322 RESID 194 (I): CB 42.787 42.787 42.243 0.544 RESID 194 (I): H 8.506 8.506 8.018 0.488 RESID 195 (S): N 120.869 120.869 115.837 5.032 RESID 195 (S): HA 5.037 5.037 4.536 0.501 RESID 195 (S): CA 57.026 57.026 58.688 -1.662 RESID 195 (S): CB 65.241 65.241 63.152 2.089 RESID 195 (S): H 8.476 8.476 8.337 0.139 RESID 196 (L): N 124.651 124.651 117.972 6.679 RESID 196 (L): HA 4.727 4.727 4.289 0.438 RESID 196 (L): CA 54.014 54.014 55.545 -1.531 RESID 196 (L): CB 43.608 43.608 42.082 1.526 RESID 196 (L): H 8.235 8.235 8.199 0.036 RESID 197 (V): N 118.330 118.330 111.895 6.435 RESID 197 (V): HA 4.678 4.678 4.690 -0.012 RESID 197 (V): CA 58.396 58.396 58.333 0.063 RESID 197 (V): CB 32.107 32.107 32.109 -0.002 RESID 197 (V): H 8.085 8.085 7.947 0.138 RESID 198 (P): HA 4.574 4.574 4.244 0.330 RESID 198 (P): CA 62.503 62.503 65.859 -3.356 RESID 198 (P): CB 32.381 32.381 29.701 2.680 RESID 199 (P): HA 4.463 4.463 4.057 0.406 RESID 199 (P): CA 63.872 63.872 64.178 -0.306 RESID 199 (P): CB 33.203 33.203 31.065 2.138 RESID 200 (Y): N 123.827 123.827 116.378 7.449 RESID 200 (Y): HA 4.307 4.307 4.738 -0.431 RESID 200 (Y): CA 58.669 58.669 58.524 0.145 RESID 200 (Y): CB 38.406 38.406 39.950 -1.544 RESID 200 (Y): H 8.639 8.639 8.060 0.579 RESID 201 (Q): N 119.372 119.372 118.416 0.956 RESID 201 (Q): HA 3.944 3.944 4.615 -0.671 RESID 201 (Q): CA 54.836 54.836 55.452 -0.616 RESID 201 (Q): CB 28.000 28.000 31.837 -3.837 RESID 201 (Q): H 7.122 7.122 8.075 -0.953 RESID 202 (K): N 123.738 123.738 123.968 -0.230 RESID 202 (K): HA 4.135 4.135 4.681 -0.546 RESID 202 (K): CA 55.110 55.110 55.633 -0.522 RESID 202 (K): CB 34.298 34.298 32.479 1.819 RESID 202 (K): H 7.218 7.218 8.592 -1.374 RESID 203 (D): N 122.644 122.644 123.655 -1.011 RESID 203 (D): HA 4.422 4.422 4.694 -0.272 RESID 203 (D): CA 56.205 56.205 53.448 2.757 RESID 203 (D): CB 41.692 41.692 41.404 0.288 RESID 203 (D): H 8.812 8.812 8.552 0.260 RESID 204 (G): N 114.956 114.956 109.136 5.820 RESID 204 (G): CA 45.525 45.525 44.846 0.680 RESID 204 (G): H 9.092 9.092 7.953 1.139 RESID 205 (S): N 117.200 117.200 117.617 -0.417 RESID 205 (S): HA 4.463 4.463 4.267 0.196 RESID 205 (S): CA 59.765 59.765 60.086 -0.320 RESID 205 (S): CB 64.146 64.146 63.551 0.595 RESID 205 (S): H 7.865 7.865 8.418 -0.553 RESID 206 (K): N 122.239 122.239 116.019 6.220 RESID 206 (K): HA 5.315 5.315 4.142 1.173 RESID 206 (K): CA 55.110 55.110 56.169 -1.058 RESID 206 (K): CB 35.393 35.393 29.631 5.761 RESID 206 (K): H 8.603 8.603 7.863 0.740 RESID 207 (V): N 121.460 121.460 120.135 1.325 RESID 207 (V): HA 4.541 4.541 3.962 0.579 RESID 207 (V): CA 60.586 60.586 61.421 -0.835 RESID 207 (V): CB 35.120 35.120 32.678 2.442 RESID 207 (V): H 8.955 8.955 7.759 1.196 RESID 208 (E): N 124.434 124.434 128.675 -4.241 RESID 208 (E): HA 5.900 5.900 5.371 0.529 RESID 208 (E): CA 54.288 54.288 54.358 -0.070 RESID 208 (E): CB 35.120 35.120 32.495 2.625 RESID 208 (E): H 8.220 8.220 8.037 0.183 RESID 209 (F): N 115.263 115.263 120.427 -5.164 RESID 209 (F): HA 6.474 6.474 6.087 0.387 RESID 209 (F): CA 56.205 56.205 55.359 0.846 RESID 209 (F): CB 42.513 42.513 42.255 0.258 RESID 209 (F): H 9.581 9.581 7.980 1.601 RESID 210 (C): N 115.055 115.055 118.482 -3.427 RESID 210 (C): HA 5.133 5.133 5.091 0.042 RESID 210 (C): CA 55.931 55.931 56.644 -0.713 RESID 210 (C): CB 30.738 30.738 32.413 -1.675 RESID 210 (C): H 9.632 9.632 9.538 0.094 RESID 211 (I): N 120.292 120.292 122.331 -2.039 RESID 211 (I): HA 4.826 4.826 4.875 -0.049 RESID 211 (I): CA 60.860 60.860 60.294 0.566 RESID 211 (I): CB 41.418 41.418 40.119 1.299 RESID 211 (I): H 9.042 9.042 9.010 0.032 RESID 212 (R): N 128.279 128.279 128.134 0.145 RESID 212 (R): HA 4.210 4.210 3.622 0.588 RESID 212 (R): CA 54.562 54.562 54.698 -0.136 RESID 212 (R): CB 32.929 32.929 30.690 2.239 RESID 212 (R): H 9.115 9.115 9.151 -0.036 RESID 213 (Y): N 129.561 129.561 130.495 -0.934 RESID 213 (Y): HA 5.469 5.469 5.420 0.049 RESID 213 (Y): CA 52.645 52.645 54.666 -2.021 RESID 213 (Y): CB 39.501 39.501 39.721 -0.220 RESID 213 (Y): H 9.255 9.255 8.933 0.322 RESID 214 (E): N 127.490 127.490 129.341 -1.851 RESID 214 (E): HA 4.528 4.528 4.390 0.138 RESID 214 (E): CA 55.931 55.931 55.704 0.227 RESID 214 (E): CB 30.738 30.738 30.839 -0.101 RESID 214 (E): H 9.442 9.442 8.732 0.710 RESID 215 (T): N 112.986 112.986 116.497 -3.511 RESID 215 (T): HA 5.064 5.064 5.317 -0.253 RESID 215 (T): CA 59.765 59.765 58.754 1.011 RESID 215 (T): CB 73.183 73.183 71.782 1.401 RESID 215 (T): H 7.566 7.566 8.608 -1.042 RESID 216 (S): N 113.374 113.374 116.875 -3.501 RESID 216 (S): HA 4.360 4.360 4.397 -0.037 RESID 216 (S): CA 60.039 60.039 61.462 -1.423 RESID 216 (S): CB 62.777 62.777 63.301 -0.524 RESID 216 (S): H 8.069 8.069 8.713 -0.644 RESID 217 (V): N 112.866 112.866 115.806 -2.940 RESID 217 (V): HA 4.534 4.534 4.566 -0.032 RESID 217 (V): CA 60.586 60.586 60.520 0.066 RESID 217 (V): CB 31.286 31.286 30.956 0.330 RESID 217 (V): H 7.965 7.965 7.224 0.741 RESID 218 (G): N 109.366 109.366 108.144 1.222 RESID 218 (G): CA 44.430 44.430 44.196 0.235 RESID 218 (G): H 6.900 6.900 7.343 -0.443 RESID 219 (T): N 119.025 119.025 117.649 1.376 RESID 219 (T): HA 4.779 4.779 4.967 -0.188 RESID 219 (T): CA 61.682 61.682 62.467 -0.785 RESID 219 (T): CB 69.897 69.897 69.432 0.465 RESID 219 (T): H 8.128 8.128 7.984 0.144 RESID 220 (F): N 127.441 127.441 127.882 -0.441 RESID 220 (F): HA 4.859 4.859 4.848 0.011 RESID 220 (F): CA 56.753 56.753 56.733 0.020 RESID 220 (F): CB 41.418 41.418 41.019 0.399 RESID 220 (F): H 9.157 9.157 9.329 -0.172 RESID 221 (W): N 123.708 123.708 125.722 -2.014 RESID 221 (W): HA 5.606 5.606 5.355 0.251 RESID 221 (W): CA 55.931 55.931 56.693 -0.762 RESID 221 (W): CB 31.012 31.012 30.797 0.215 RESID 221 (W): H 9.078 9.078 8.886 0.192 RESID 222 (S): N 118.923 118.923 118.908 0.015 RESID 222 (S): HA 5.132 5.132 4.566 0.566 RESID 222 (S): CA 57.026 57.026 58.663 -1.637 RESID 222 (S): CB 64.968 64.968 62.698 2.270 RESID 222 (S): H 9.642 9.642 8.988 0.654 RESID 223 (N): N 124.936 124.936 125.815 -0.879 RESID 223 (N): HA 4.670 4.670 5.090 -0.420 RESID 223 (N): CA 51.550 51.550 52.159 -0.609 RESID 223 (N): CB 37.858 37.858 41.018 -3.160 RESID 223 (N): H 9.004 9.004 8.183 0.821 RESID 224 (N): HA 4.190 4.190 4.786 -0.596 RESID 224 (N): CA 52.371 52.371 51.450 0.920 RESID 224 (N): CB 35.667 35.667 41.304 -5.638 RESID 225 (N): N 115.920 115.920 118.832 -2.912 RESID 225 (N): HA 4.327 4.327 4.753 -0.426 RESID 225 (N): CA 54.288 54.288 52.450 1.838 RESID 225 (N): CB 37.310 37.310 37.416 -0.106 RESID 225 (N): H 8.768 8.768 8.510 0.258 RESID 226 (G): N 104.550 104.550 111.510 -6.960 RESID 226 (G): CA 45.251 45.251 45.090 0.161 RESID 226 (G): H 7.444 7.444 8.259 -0.815 RESID 227 (T): N 111.964 111.964 112.121 -0.157 RESID 227 (T): HA 4.298 4.298 4.519 -0.221 RESID 227 (T): CA 61.682 61.682 60.714 0.968 RESID 227 (T): CB 70.444 70.444 70.036 0.408 RESID 227 (T): H 7.176 7.176 7.411 -0.235 RESID 228 (N): HA 4.015 4.015 4.715 -0.700 RESID 228 (N): CA 55.110 55.110 53.788 1.322 RESID 228 (N): CB 38.406 38.406 41.585 -3.179 RESID 229 (Y): N 119.605 119.605 118.000 1.605 RESID 229 (Y): HA 3.896 3.896 4.005 -0.109 RESID 229 (Y): CA 58.669 58.669 55.990 2.679 RESID 229 (Y): CB 37.036 37.036 37.894 -0.858 RESID 229 (Y): H 8.355 8.355 8.020 0.335 RESID 230 (T): N 118.972 118.972 120.820 -1.848 RESID 230 (T): HA 5.558 5.558 5.268 0.290 RESID 230 (T): CA 62.503 62.503 62.759 -0.256 RESID 230 (T): CB 70.444 70.444 69.844 0.601 RESID 230 (T): H 8.069 8.069 8.357 -0.288 RESID 231 (L): N 125.108 125.108 127.073 -1.965 RESID 231 (L): HA 5.262 5.262 5.103 0.159 RESID 231 (L): CA 53.193 53.193 54.122 -0.929 RESID 231 (L): CB 46.347 46.347 45.903 0.444 RESID 231 (L): H 9.366 9.366 8.702 0.664 RESID 232 (V): N 118.868 118.868 118.319 0.549 RESID 232 (V): HA 4.981 4.981 4.495 0.486 RESID 232 (V): CA 59.491 59.491 59.977 -0.486 RESID 232 (V): CB 35.120 35.120 31.267 3.853 RESID 232 (V): H 9.057 9.057 8.582 0.475 RESID 233 (C): N 127.646 127.646 128.264 -0.618 RESID 233 (C): HA 5.037 5.037 4.352 0.685 RESID 233 (C): CA 58.122 58.122 60.240 -2.118 RESID 233 (C): CB 27.452 27.452 26.084 1.368 RESID 233 (C): H 8.975 8.975 8.857 0.118 RESID 234 (Q): N 127.581 127.581 123.232 4.349 RESID 234 (Q): HA 5.188 5.188 4.589 0.599 RESID 234 (Q): CA 54.014 54.014 53.747 0.267 RESID 234 (Q): CB 32.655 32.655 31.034 1.621 RESID 234 (Q): H 9.224 9.224 8.031 1.193 RESID 235 (K): N 124.479 124.479 120.946 3.533 RESID 235 (K): HA 4.030 4.030 4.849 -0.819 RESID 235 (K): CA 56.753 56.753 56.064 0.689 RESID 235 (K): CB 33.203 33.203 34.003 -0.800 RESID 235 (K): H 8.909 8.909 8.545 0.364 RESID 236 (K): N 127.561 127.561 122.755 4.806 RESID 236 (K): HA 4.066 4.066 4.134 -0.068 RESID 236 (K): CA 56.752 56.752 58.122 -1.370 RESID 236 (K): CB 33.395 33.395 32.546 0.849 RESID 236 (K): H 8.419 8.419 8.494 -0.075 N HA C CA CB H RESID 102 (Q): 6.594 0.532 ----- -1.371 1.096 0.735 RESID 103 (T): 3.510 -0.258 ----- 1.009 -0.382 0.149 RESID 104 (E): 5.401 -0.239 ----- 0.352 1.672 -0.182 RESID 105 (E): 2.870 0.049 ----- 2.238 -0.341 1.112 RESID 106 (Y): 2.892 0.656 ----- -0.764 4.463 0.187 RESID 107 (V): -0.250 0.722 ----- 0.761 -0.332 1.748 RESID 108 (L): 1.250 0.147 ----- -0.480 0.023 0.163 RESID 109 (S): -2.140 0.103 ----- -1.105 0.618 0.392 RESID 110 (P): ----- 0.165 ----- -5.715 -1.554 ----- RESID 111 (L): 0.515 0.102 ----- -1.049 -0.503 0.067 RESID 112 (F): 0.802 0.195 ----- -1.315 0.564 -0.509 RESID 113 (D): -0.517 0.022 ----- -1.386 0.504 0.143 RESID 114 (L): 1.736 -0.127 ----- 0.891 -3.529 0.177 RESID 115 (P): ----- -0.190 ----- 0.165 -0.102 ----- RESID 116 (A): -0.632 -0.155 ----- 1.282 -0.339 0.191 RESID 117 (S): -1.520 0.097 ----- -0.349 2.777 0.103 RESID 118 (K): -0.501 -0.029 ----- -0.218 -0.335 0.237 RESID 119 (E): -1.059 -0.064 ----- 0.828 -0.635 0.928 RESID 120 (D): 2.298 0.013 ----- 0.245 0.883 -0.483 RESID 121 (L): -0.880 -0.216 ----- 0.875 -0.583 -0.164 RESID 122 (M): -0.589 0.171 ----- -0.850 -1.511 0.223 RESID 123 (Q): 2.015 0.035 ----- 0.756 -0.266 -0.079 RESID 124 (Q): -0.268 -0.034 ----- 1.109 0.422 0.146 RESID 125 (L): 2.372 -0.577 ----- 2.323 0.893 0.805 RESID 126 (Q): -2.659 -0.381 ----- 1.587 -0.832 -0.119 RESID 127 (V): -2.193 -0.212 ----- 0.925 -0.401 -0.637 RESID 128 (Q): -1.329 -0.290 ----- 3.417 4.207 0.188 RESID 129 (K): -5.952 -0.257 ----- 1.802 -1.367 0.996 RESID 130 (A): -0.757 0.324 ----- 0.483 3.482 0.259 RESID 131 (M): -3.602 -0.730 ----- 1.312 0.773 -0.258 RESID 132 (L): 1.721 -0.066 ----- 0.300 0.190 -1.879 RESID 133 (E): 3.563 -0.117 ----- -0.100 -0.099 0.428 RESID 134 (S): -1.911 -0.049 ----- -0.362 -1.414 -0.008 RESID 135 (T): -4.580 0.104 ----- -1.107 2.002 -0.374 RESID 136 (E): -1.203 -0.044 ----- 0.655 0.026 -0.092 RESID 137 (Y): 6.300 0.003 ----- 0.381 -1.397 1.115 RESID 138 (V): 4.395 -0.150 ----- 1.321 0.439 -0.608 RESID 139 (P): ----- -0.137 ----- 1.179 0.650 ----- RESID 140 (G): -5.312 ----- ----- 1.036 ----- -0.371 RESID 141 (S): -5.538 0.434 ----- -1.377 2.390 -0.125 RESID 142 (T): -5.782 0.451 ----- -1.947 -0.262 0.211 RESID 143 (S): -3.093 0.362 ----- -0.971 -0.397 -0.853 RESID 144 (M): 1.204 -0.199 ----- -0.063 1.308 0.602 RESID 145 (K): -1.149 -0.383 ----- 0.227 -0.936 -0.356 RESID 146 (G): -1.991 ----- ----- 0.714 ----- 0.145 RESID 147 (I): -3.440 -0.234 ----- -0.636 -1.501 -0.724 RESID 148 (I): 0.255 -0.043 ----- -1.081 1.286 0.357 RESID 149 (R): 0.002 -0.091 ----- -0.749 0.091 -0.434 RESID 150 (V): -4.978 -0.108 ----- -0.406 -0.777 0.059 RESID 151 (L): -1.215 -0.110 ----- 0.973 0.042 0.669 RESID 152 (N): 3.841 -0.073 ----- 0.125 -2.088 0.356 RESID 153 (I): 0.537 -0.263 ----- 0.834 0.545 0.061 RESID 154 (S): -1.878 -0.161 ----- -0.834 -0.206 -0.123 RESID 155 (F): 0.224 -0.076 ----- 1.236 -1.254 -0.104 RESID 156 (E): -1.219 0.038 ----- 0.520 1.519 -0.229 RESID 157 (K): -0.241 0.171 ----- 1.303 1.971 0.215 RESID 158 (L): -3.056 -0.354 ----- 1.573 1.551 -0.153 RESID 159 (V): -2.317 -0.290 ----- -0.164 0.568 0.090 RESID 160 (Y): -5.058 0.047 ----- -1.046 0.090 -0.146 RESID 161 (V): -4.018 -0.258 ----- -0.559 0.745 -0.073 RESID 162 (R): 1.217 0.161 ----- 0.230 -0.970 -0.750 RESID 163 (M): 1.878 0.446 ----- -0.357 2.695 0.650 RESID 164 (S): -3.229 -0.085 ----- -0.613 -0.076 0.133 RESID 165 (L): 3.973 0.222 ----- 0.033 1.313 0.724 RESID 166 (D): 2.139 0.105 ----- -0.524 -3.231 1.120 RESID 167 (D): -0.585 -0.560 ----- 1.402 -2.300 0.272 RESID 168 (W): -5.887 -0.588 ----- 1.056 -2.327 0.786 RESID 169 (Q): 6.797 -0.224 ----- 1.984 -0.817 -0.476 RESID 170 (T): -1.693 0.000 ----- 0.119 1.926 2.410 RESID 171 (H): -10.002 -0.067 ----- 1.002 1.413 -0.398 RESID 172 (Y): -6.010 0.023 ----- 2.994 5.359 0.512 RESID 173 (D): 2.919 0.849 ----- -1.786 1.442 0.529 RESID 174 (I): 1.022 0.064 ----- 0.363 1.021 0.690 RESID 175 (L): 0.253 0.409 ----- 1.367 -0.336 0.309 RESID 176 (A): 2.115 0.330 ----- 0.014 -0.894 0.311 RESID 177 (E): -1.383 0.258 ----- -0.248 1.752 0.242 RESID 178 (Y): -0.244 -0.192 ----- 1.026 -0.253 0.431 RESID 179 (V): 2.930 -0.077 ----- 0.161 -0.776 -0.407 RESID 180 (P): ----- -0.048 ----- -0.149 0.547 ----- RESID 181 (N): -3.193 0.049 ----- -0.083 0.297 -0.196 RESID 182 (S): -1.989 -0.313 ----- 1.229 0.735 0.046 RESID 183 (C): 3.727 0.001 ----- 2.385 -0.704 0.589 RESID 184 (D): 4.816 0.185 ----- -0.456 0.070 0.115 RESID 185 (G): 2.948 ----- ----- -0.604 ----- 0.063 RESID 186 (E): 0.246 -0.071 ----- 0.148 0.631 0.184 RESID 187 (T): -0.488 0.424 ----- -0.748 1.772 0.047 RESID 188 (D): -2.313 -0.260 ----- -0.116 2.457 -0.704 RESID 189 (Q): -4.036 -0.013 ----- -0.445 0.081 -0.793 RESID 190 (F): -4.851 -0.422 ----- -0.218 0.665 -0.355 RESID 191 (S): 1.124 -0.308 ----- 0.041 0.697 0.959 RESID 192 (F): -2.656 -0.025 ----- 0.361 -0.876 -0.303 RESID 193 (K): 0.018 0.182 ----- -0.089 1.150 0.134 RESID 194 (I): 3.005 -0.413 ----- 1.322 0.544 0.488 RESID 195 (S): 5.032 0.501 ----- -1.662 2.089 0.139 RESID 196 (L): 6.679 0.438 ----- -1.531 1.526 0.036 RESID 197 (V): 6.435 -0.012 ----- 0.063 -0.002 0.138 RESID 198 (P): ----- 0.330 ----- -3.356 2.680 ----- RESID 199 (P): ----- 0.406 ----- -0.306 2.138 ----- RESID 200 (Y): 7.449 -0.431 ----- 0.145 -1.544 0.579 RESID 201 (Q): 0.956 -0.671 ----- -0.616 -3.837 -0.953 RESID 202 (K): -0.230 -0.546 ----- -0.522 1.819 -1.374 RESID 203 (D): -1.011 -0.272 ----- 2.757 0.288 0.260 RESID 204 (G): 5.820 ----- ----- 0.680 ----- 1.139 RESID 205 (S): -0.417 0.196 ----- -0.320 0.595 -0.553 RESID 206 (K): 6.220 1.173 ----- -1.058 5.761 0.740 RESID 207 (V): 1.325 0.579 ----- -0.835 2.442 1.196 RESID 208 (E): -4.241 0.529 ----- -0.070 2.625 0.183 RESID 209 (F): -5.164 0.387 ----- 0.846 0.258 1.601 RESID 210 (C): -3.427 0.042 ----- -0.713 -1.675 0.094 RESID 211 (I): -2.039 -0.049 ----- 0.566 1.299 0.032 RESID 212 (R): 0.145 0.588 ----- -0.136 2.239 -0.036 RESID 213 (Y): -0.934 0.049 ----- -2.021 -0.220 0.322 RESID 214 (E): -1.851 0.138 ----- 0.227 -0.101 0.710 RESID 215 (T): -3.511 -0.253 ----- 1.011 1.401 -1.042 RESID 216 (S): -3.501 -0.037 ----- -1.423 -0.524 -0.644 RESID 217 (V): -2.940 -0.032 ----- 0.066 0.330 0.741 RESID 218 (G): 1.222 ----- ----- 0.235 ----- -0.443 RESID 219 (T): 1.376 -0.188 ----- -0.785 0.465 0.144 RESID 220 (F): -0.441 0.011 ----- 0.020 0.399 -0.172 RESID 221 (W): -2.014 0.251 ----- -0.762 0.215 0.192 RESID 222 (S): 0.015 0.566 ----- -1.637 2.270 0.654 RESID 223 (N): -0.879 -0.420 ----- -0.609 -3.160 0.821 RESID 224 (N): ----- -0.596 ----- 0.920 -5.638 ----- RESID 225 (N): -2.912 -0.426 ----- 1.838 -0.106 0.258 RESID 226 (G): -6.960 ----- ----- 0.161 ----- -0.815 RESID 227 (T): -0.157 -0.221 ----- 0.968 0.408 -0.235 RESID 228 (N): ----- -0.700 ----- 1.322 -3.179 ----- RESID 229 (Y): 1.605 -0.109 ----- 2.679 -0.858 0.335 RESID 230 (T): -1.848 0.290 ----- -0.256 0.601 -0.288 RESID 231 (L): -1.965 0.159 ----- -0.929 0.444 0.664 RESID 232 (V): 0.549 0.486 ----- -0.486 3.853 0.475 RESID 233 (C): -0.618 0.685 ----- -2.118 1.368 0.118 RESID 234 (Q): 4.349 0.599 ----- 0.267 1.621 1.193 RESID 235 (K): 3.533 -0.819 ----- 0.689 -0.800 0.364 RESID 236 (K): 4.806 -0.068 ----- -1.370 0.849 -0.075 DATA CS_STAT_INFO N RMS: 3.313 ppm Count: 127 Average Difference: 0.201 +/- 3.320 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 130 Average Difference: -0.007 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 136 Average Difference: -0.077 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.734 ppm Count: 130 Average Difference: -0.363 +/- 1.702 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 127 Average Difference: -0.142 +/- 0.603 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.641 -0.236 RESID 101 (M): CA 55.657 55.657 55.715 -0.058 RESID 101 (M): CB 32.655 32.655 30.881 1.774 RESID 102 (Q): N 122.307 122.307 119.548 2.759 RESID 102 (Q): HA 4.371 4.371 4.103 0.268 RESID 102 (Q): CA 55.931 55.931 57.788 -1.857 RESID 102 (Q): CB 29.369 29.369 29.007 0.362 RESID 102 (Q): H 8.489 8.489 7.811 0.678 RESID 103 (T): N 116.150 116.150 115.978 0.172 RESID 103 (T): HA 4.296 4.296 4.460 -0.164 RESID 103 (T): CA 61.955 61.955 61.550 0.405 RESID 103 (T): CB 69.897 69.897 68.813 1.084 RESID 103 (T): H 8.182 8.182 8.202 -0.020 RESID 104 (E): N 123.445 123.445 126.570 -3.125 RESID 104 (E): HA 4.281 4.281 4.360 -0.079 RESID 104 (E): CA 56.205 56.205 56.197 0.008 RESID 104 (E): CB 30.464 30.464 29.767 0.698 RESID 104 (E): H 8.423 8.423 8.685 -0.262 RESID 105 (E): N 122.562 122.562 123.661 -1.099 RESID 105 (E): HA 4.351 4.351 4.203 0.148 RESID 105 (E): CA 55.931 55.931 55.089 0.842 RESID 105 (E): CB 32.107 32.107 31.536 0.571 RESID 105 (E): H 8.340 8.340 7.706 0.634 RESID 106 (Y): N 120.557 120.557 119.760 0.797 RESID 106 (Y): HA 5.020 5.020 4.190 0.830 RESID 106 (Y): CA 57.300 57.300 56.286 1.014 RESID 106 (Y): CB 41.692 41.692 36.314 5.378 RESID 106 (Y): H 8.287 8.287 7.878 0.409 RESID 107 (V): N 117.827 117.827 116.850 0.977 RESID 107 (V): HA 4.613 4.613 4.329 0.284 RESID 107 (V): CA 59.491 59.491 58.726 0.765 RESID 107 (V): CB 35.393 35.393 35.179 0.214 RESID 107 (V): H 9.187 9.187 7.472 1.715 RESID 108 (L): N 122.337 122.337 122.998 -0.661 RESID 108 (L): HA 5.007 5.007 5.089 -0.082 RESID 108 (L): CA 53.193 53.193 53.236 -0.043 RESID 108 (L): CB 43.882 43.882 45.688 -1.806 RESID 108 (L): H 8.287 8.287 8.707 -0.420 RESID 109 (S): N 118.013 118.013 117.970 0.043 RESID 109 (S): HA 4.851 4.851 4.982 -0.131 RESID 109 (S): CA 54.562 54.562 56.296 -1.734 RESID 109 (S): CB 64.420 64.420 63.608 0.812 RESID 109 (S): H 8.974 8.974 8.762 0.212 RESID 110 (P): HA 4.643 4.643 4.709 -0.066 RESID 110 (P): CA 55.902 55.902 62.069 -6.167 RESID 110 (P): CB 30.672 30.672 31.903 -1.231 RESID 111 (L): N 122.242 122.242 124.402 -2.160 RESID 111 (L): HA 4.664 4.664 4.750 -0.086 RESID 111 (L): CA 53.193 53.193 53.810 -0.617 RESID 111 (L): CB 40.870 40.870 39.231 1.639 RESID 111 (L): H 8.460 8.460 8.289 0.171 RESID 112 (F): N 114.591 114.591 116.829 -2.238 RESID 112 (F): HA 4.976 4.976 4.789 0.187 RESID 112 (F): CA 54.288 54.288 56.383 -2.095 RESID 112 (F): CB 40.596 40.596 39.929 0.667 RESID 112 (F): H 6.530 6.530 7.181 -0.651 RESID 113 (D): N 120.637 120.637 121.580 -0.943 RESID 113 (D): HA 4.982 4.982 4.906 0.076 RESID 113 (D): CA 52.919 52.919 54.390 -1.471 RESID 113 (D): CB 43.335 43.335 42.121 1.214 RESID 113 (D): H 8.851 8.851 8.672 0.179 RESID 114 (L): N 122.704 122.704 122.474 0.230 RESID 114 (L): HA 4.831 4.831 4.909 -0.078 RESID 114 (L): CA 52.919 52.919 51.139 1.780 RESID 114 (L): CB 41.144 41.144 44.880 -3.736 RESID 114 (L): H 8.588 8.588 8.391 0.197 RESID 115 (P): HA 4.447 4.447 4.799 -0.352 RESID 115 (P): CA 63.598 63.598 63.038 0.561 RESID 115 (P): CB 31.560 31.560 31.721 -0.161 RESID 116 (A): N 126.266 126.266 129.528 -3.262 RESID 116 (A): HA 4.224 4.224 4.270 -0.046 RESID 116 (A): CA 53.740 53.740 52.710 1.030 RESID 116 (A): CB 19.511 19.511 19.617 -0.107 RESID 116 (A): H 9.280 9.280 9.638 -0.358 RESID 117 (S): N 108.944 108.944 110.979 -2.035 RESID 117 (S): HA 4.727 4.727 4.684 0.043 RESID 117 (S): CA 56.205 56.205 57.420 -1.215 RESID 117 (S): CB 66.611 66.611 64.837 1.774 RESID 117 (S): H 7.564 7.564 7.333 0.231 RESID 118 (K): N 123.715 123.715 122.951 0.764 RESID 118 (K): HA 4.020 4.020 4.175 -0.155 RESID 118 (K): CA 59.217 59.217 58.885 0.332 RESID 118 (K): CB 31.560 31.560 32.578 -1.018 RESID 118 (K): H 9.075 9.075 8.659 0.416 RESID 119 (E): N 119.273 119.273 119.225 0.048 RESID 119 (E): HA 3.936 3.936 3.993 -0.057 RESID 119 (E): CA 60.586 60.586 60.231 0.355 RESID 119 (E): CB 28.821 28.821 29.175 -0.354 RESID 119 (E): H 8.670 8.670 8.734 -0.064 RESID 120 (D): N 120.773 120.773 119.516 1.257 RESID 120 (D): HA 4.418 4.418 4.547 -0.129 RESID 120 (D): CA 57.300 57.300 56.944 0.356 RESID 120 (D): CB 41.418 41.418 40.434 0.984 RESID 120 (D): H 7.834 7.834 8.398 -0.564 RESID 121 (L): N 120.542 120.542 120.808 -0.266 RESID 121 (L): HA 3.853 3.853 4.046 -0.193 RESID 121 (L): CA 58.943 58.943 57.911 1.032 RESID 121 (L): CB 41.418 41.418 42.231 -0.813 RESID 121 (L): H 7.891 7.891 8.056 -0.165 RESID 122 (M): N 115.657 115.657 116.850 -1.193 RESID 122 (M): HA 4.259 4.259 3.958 0.301 RESID 122 (M): CA 56.753 56.753 59.075 -2.322 RESID 122 (M): CB 29.917 29.917 32.628 -2.711 RESID 122 (M): H 8.551 8.551 8.394 0.157 RESID 123 (Q): N 119.199 119.199 116.380 2.819 RESID 123 (Q): HA 4.080 4.080 4.037 0.043 RESID 123 (Q): CA 59.217 59.217 58.624 0.593 RESID 123 (Q): CB 28.274 28.274 28.138 0.136 RESID 123 (Q): H 7.942 7.942 8.603 -0.661 RESID 124 (Q): N 118.714 118.714 117.855 0.859 RESID 124 (Q): HA 4.203 4.203 4.310 -0.107 RESID 124 (Q): CA 58.943 58.943 57.325 1.618 RESID 124 (Q): CB 29.095 29.095 29.024 0.071 RESID 124 (Q): H 7.905 7.905 7.708 0.197 RESID 125 (L): N 122.726 122.726 121.474 1.252 RESID 125 (L): HA 3.659 3.659 4.197 -0.538 RESID 125 (L): CA 57.574 57.574 56.136 1.438 RESID 125 (L): CB 42.513 42.513 41.610 0.903 RESID 125 (L): H 9.034 9.034 8.055 0.979 RESID 126 (Q): N 114.405 114.405 117.035 -2.630 RESID 126 (Q): HA 3.841 3.841 4.248 -0.407 RESID 126 (Q): CA 58.396 58.396 57.309 1.087 RESID 126 (Q): CB 28.000 28.000 28.719 -0.719 RESID 126 (Q): H 7.437 7.437 7.901 -0.464 RESID 127 (V): N 115.174 115.174 116.961 -1.787 RESID 127 (V): HA 3.960 3.960 4.233 -0.273 RESID 127 (V): CA 64.146 64.146 63.380 0.766 RESID 127 (V): CB 33.203 33.203 33.199 0.004 RESID 127 (V): H 7.056 7.056 7.872 -0.816 RESID 128 (Q): N 116.167 116.167 117.416 -1.249 RESID 128 (Q): HA 4.355 4.355 4.645 -0.290 RESID 128 (Q): CA 57.574 57.574 54.009 3.565 RESID 128 (Q): CB 30.738 30.738 26.689 4.049 RESID 128 (Q): H 8.323 8.323 7.947 0.376 RESID 129 (K): N 113.827 113.827 120.085 -6.258 RESID 129 (K): HA 3.646 3.646 3.933 -0.287 RESID 129 (K): CA 60.586 60.586 58.772 1.814 RESID 129 (K): CB 30.191 30.191 31.358 -1.167 RESID 129 (K): H 8.621 8.621 7.538 1.083 RESID 130 (A): N 120.394 120.394 120.518 -0.124 RESID 130 (A): HA 4.976 4.976 4.808 0.168 RESID 130 (A): CA 51.002 51.002 50.481 0.521 RESID 130 (A): CB 22.249 22.249 19.627 2.622 RESID 130 (A): H 7.891 7.891 7.545 0.346 RESID 131 (M): N 117.794 117.794 121.484 -3.690 RESID 131 (M): HA 4.578 4.578 5.484 -0.906 RESID 131 (M): CA 54.836 54.836 53.187 1.649 RESID 131 (M): CB 38.132 38.132 36.893 1.239 RESID 131 (M): H 8.715 8.715 9.071 -0.356 RESID 132 (L): N 123.183 123.183 122.244 0.939 RESID 132 (L): HA 4.171 4.171 4.406 -0.235 RESID 132 (L): CA 55.931 55.931 55.883 0.048 RESID 132 (L): CB 43.335 43.335 43.428 -0.094 RESID 132 (L): H 6.916 6.916 8.479 -1.563 RESID 133 (E): N 128.994 128.994 125.027 3.967 RESID 133 (E): HA 4.395 4.395 4.465 -0.070 RESID 133 (E): CA 57.026 57.026 57.408 -0.382 RESID 133 (E): CB 32.381 32.381 31.962 0.419 RESID 133 (E): H 9.586 9.586 9.179 0.407 RESID 134 (S): N 110.557 110.557 112.111 -1.554 RESID 134 (S): HA 4.768 4.768 4.777 -0.009 RESID 134 (S): CA 57.300 57.300 57.576 -0.276 RESID 134 (S): CB 65.241 65.241 66.716 -1.475 RESID 134 (S): H 7.782 7.782 7.656 0.126 RESID 135 (T): N 110.147 110.147 115.848 -5.701 RESID 135 (T): HA 5.054 5.054 4.911 0.143 RESID 135 (T): CA 59.217 59.217 61.269 -2.052 RESID 135 (T): CB 72.909 72.909 70.060 2.849 RESID 135 (T): H 8.304 8.304 8.582 -0.278 RESID 136 (E): N 120.953 120.953 125.675 -4.722 RESID 136 (E): HA 4.524 4.524 4.890 -0.366 RESID 136 (E): CA 55.110 55.110 54.976 0.134 RESID 136 (E): CB 33.203 33.203 33.581 -0.378 RESID 136 (E): H 8.648 8.648 9.111 -0.463 RESID 137 (Y): N 126.389 126.389 123.291 3.098 RESID 137 (Y): HA 4.706 4.706 4.362 0.344 RESID 137 (Y): CA 57.848 57.848 58.689 -0.841 RESID 137 (Y): CB 38.406 38.406 38.860 -0.454 RESID 137 (Y): H 8.889 8.889 9.022 -0.133 RESID 138 (V): N 127.128 127.128 125.536 1.592 RESID 138 (V): HA 4.273 4.273 4.290 -0.017 RESID 138 (V): CA 60.586 60.586 59.034 1.552 RESID 138 (V): CB 32.655 32.655 32.391 0.264 RESID 138 (V): H 7.828 7.828 8.257 -0.429 RESID 139 (P): HA 4.410 4.410 4.393 0.017 RESID 139 (P): CA 63.872 63.872 63.445 0.427 RESID 139 (P): CB 32.107 32.107 30.761 1.346 RESID 140 (G): N 111.669 111.669 114.168 -2.499 RESID 140 (G): CA 46.073 46.073 44.891 1.183 RESID 140 (G): H 8.869 8.869 8.810 0.059 RESID 141 (S): N 113.461 113.461 116.448 -2.987 RESID 141 (S): HA 4.854 4.854 4.674 0.180 RESID 141 (S): CA 57.300 57.300 57.489 -0.189 RESID 141 (S): CB 65.789 65.789 64.752 1.037 RESID 141 (S): H 7.852 7.852 7.801 0.051 RESID 142 (T): N 117.213 117.213 122.455 -5.242 RESID 142 (T): HA 4.424 4.424 3.372 1.052 RESID 142 (T): CA 60.586 60.586 62.481 -1.895 RESID 142 (T): CB 66.884 66.884 66.873 0.011 RESID 142 (T): H 8.722 8.722 8.457 0.265 RESID 143 (S): N 114.963 114.963 114.637 0.326 RESID 143 (S): HA 5.512 5.512 4.922 0.590 RESID 143 (S): CA 56.753 56.753 56.801 -0.049 RESID 143 (S): CB 66.337 66.337 65.789 0.548 RESID 143 (S): H 7.856 7.856 7.917 -0.061 RESID 144 (M): N 123.663 123.663 119.187 4.476 RESID 144 (M): HA 4.811 4.811 4.799 0.012 RESID 144 (M): CA 54.014 54.014 54.761 -0.747 RESID 144 (M): CB 37.036 37.036 37.000 0.036 RESID 144 (M): H 9.000 9.000 8.502 0.498 RESID 145 (K): N 125.649 125.649 123.549 2.100 RESID 145 (K): HA 4.735 4.735 5.095 -0.360 RESID 145 (K): CA 54.288 54.288 53.612 0.676 RESID 145 (K): CB 34.846 34.846 36.421 -1.575 RESID 145 (K): H 8.782 8.782 9.068 -0.286 RESID 146 (G): N 111.190 111.190 110.176 1.014 RESID 146 (G): CA 43.882 43.882 44.496 -0.614 RESID 146 (G): H 7.960 7.960 8.088 -0.128 RESID 147 (I): N 119.909 119.909 123.895 -3.986 RESID 147 (I): HA 4.841 4.841 5.317 -0.476 RESID 147 (I): CA 58.396 58.396 59.150 -0.754 RESID 147 (I): CB 38.132 38.132 40.181 -2.049 RESID 147 (I): H 8.070 8.070 8.101 -0.031 RESID 148 (I): N 129.024 129.024 128.272 0.752 RESID 148 (I): HA 4.521 4.521 4.613 -0.092 RESID 148 (I): CA 59.217 59.217 60.142 -0.925 RESID 148 (I): CB 41.965 41.965 40.979 0.986 RESID 148 (I): H 9.848 9.848 9.435 0.413 RESID 149 (R): N 128.476 128.476 127.495 0.981 RESID 149 (R): HA 5.242 5.242 5.548 -0.306 RESID 149 (R): CA 53.193 53.193 53.805 -0.612 RESID 149 (R): CB 31.286 31.286 30.968 0.317 RESID 149 (R): H 8.847 8.847 9.234 -0.387 RESID 150 (V): N 117.388 117.388 120.316 -2.928 RESID 150 (V): HA 5.157 5.157 5.100 0.057 RESID 150 (V): CA 57.574 57.574 58.169 -0.595 RESID 150 (V): CB 34.024 34.024 34.384 -0.360 RESID 150 (V): H 8.866 8.866 8.362 0.504 RESID 151 (L): N 121.468 121.468 122.645 -1.177 RESID 151 (L): HA 4.420 4.420 4.546 -0.126 RESID 151 (L): CA 54.288 54.288 53.095 1.193 RESID 151 (L): CB 44.430 44.430 42.265 2.165 RESID 151 (L): H 8.405 8.405 7.741 0.664 RESID 152 (N): N 127.400 127.400 124.309 3.091 RESID 152 (N): HA 4.682 4.682 4.774 -0.092 RESID 152 (N): CA 53.467 53.467 53.615 -0.148 RESID 152 (N): CB 35.941 35.941 38.028 -2.087 RESID 152 (N): H 9.019 9.019 8.683 0.336 RESID 153 (I): N 119.199 119.199 118.086 1.113 RESID 153 (I): HA 4.302 4.302 4.444 -0.142 RESID 153 (I): CA 61.408 61.408 60.654 0.754 RESID 153 (I): CB 39.227 39.227 39.504 -0.277 RESID 153 (I): H 7.922 7.922 7.651 0.271 RESID 154 (S): N 112.583 112.583 115.486 -2.903 RESID 154 (S): HA 4.535 4.535 4.661 -0.126 RESID 154 (S): CA 57.026 57.026 57.563 -0.537 RESID 154 (S): CB 65.515 65.515 65.346 0.169 RESID 154 (S): H 7.393 7.393 7.769 -0.376 RESID 155 (F): N 123.790 123.790 123.619 0.171 RESID 155 (F): HA 4.422 4.422 4.325 0.097 RESID 155 (F): CA 60.312 60.312 59.900 0.412 RESID 155 (F): CB 38.953 38.953 39.784 -0.831 RESID 155 (F): H 8.744 8.744 8.702 0.042 RESID 156 (E): N 119.425 119.425 119.699 -0.274 RESID 156 (E): HA 4.279 4.279 4.296 -0.017 RESID 156 (E): CA 56.479 56.479 54.714 1.765 RESID 156 (E): CB 29.917 29.917 29.007 0.910 RESID 156 (E): H 8.365 8.365 8.634 -0.269 RESID 157 (K): N 122.539 122.539 124.295 -1.756 RESID 157 (K): HA 4.912 4.912 4.667 0.245 RESID 157 (K): CA 55.657 55.657 54.591 1.066 RESID 157 (K): CB 37.036 37.036 34.821 2.215 RESID 157 (K): H 8.172 8.172 8.126 0.046 RESID 158 (L): N 122.891 122.891 125.989 -3.098 RESID 158 (L): HA 4.380 4.380 4.770 -0.390 RESID 158 (L): CA 54.836 54.836 53.947 0.889 RESID 158 (L): CB 46.347 46.347 45.539 0.808 RESID 158 (L): H 8.542 8.542 8.831 -0.289 RESID 159 (V): N 123.985 123.985 127.777 -3.792 RESID 159 (V): HA 4.426 4.426 4.400 0.026 RESID 159 (V): CA 61.134 61.134 61.878 -0.744 RESID 159 (V): CB 33.477 33.477 31.459 2.018 RESID 159 (V): H 8.722 8.722 8.661 0.061 RESID 160 (Y): N 123.086 123.086 128.624 -5.538 RESID 160 (Y): HA 5.334 5.334 5.250 0.084 RESID 160 (Y): CA 55.383 55.383 56.704 -1.321 RESID 160 (Y): CB 42.239 42.239 41.219 1.020 RESID 160 (Y): H 9.036 9.036 9.331 -0.295 RESID 161 (V): N 121.753 121.753 124.674 -2.921 RESID 161 (V): HA 4.394 4.394 4.880 -0.486 RESID 161 (V): CA 61.408 61.408 60.965 0.443 RESID 161 (V): CB 32.929 32.929 32.550 0.379 RESID 161 (V): H 9.291 9.291 9.225 0.066 RESID 162 (R): N 129.832 129.832 126.349 3.483 RESID 162 (R): HA 5.475 5.475 5.424 0.051 RESID 162 (R): CA 55.110 55.110 54.786 0.324 RESID 162 (R): CB 31.286 31.286 34.215 -2.929 RESID 162 (R): H 8.857 8.857 9.176 -0.319 RESID 163 (M): N 125.116 125.116 120.272 4.844 RESID 163 (M): HA 5.978 5.978 5.584 0.394 RESID 163 (M): CA 53.193 53.193 53.343 -0.150 RESID 163 (M): CB 38.406 38.406 36.508 1.898 RESID 163 (M): H 9.483 9.483 8.268 1.215 RESID 164 (S): N 112.107 112.107 114.698 -2.591 RESID 164 (S): HA 4.554 4.554 4.552 0.002 RESID 164 (S): CA 57.026 57.026 57.608 -0.581 RESID 164 (S): CB 64.146 64.146 65.337 -1.190 RESID 164 (S): H 8.636 8.636 8.484 0.152 RESID 165 (L): N 128.731 128.731 126.028 2.703 RESID 165 (L): HA 4.874 4.874 4.788 0.086 RESID 165 (L): CA 54.288 54.288 54.719 -0.431 RESID 165 (L): CB 42.513 42.513 41.940 0.573 RESID 165 (L): H 9.082 9.082 8.823 0.259 RESID 166 (D): N 121.872 121.872 118.109 3.763 RESID 166 (D): HA 4.750 4.750 4.637 0.113 RESID 166 (D): CA 52.097 52.097 52.161 -0.064 RESID 166 (D): CB 40.049 40.049 43.300 -3.251 RESID 166 (D): H 8.276 8.276 7.039 1.237 RESID 167 (D): N 118.123 118.123 119.038 -0.915 RESID 167 (D): HA 4.136 4.136 4.622 -0.486 RESID 167 (D): CA 56.205 56.205 55.113 1.092 RESID 167 (D): CB 38.679 38.679 40.883 -2.204 RESID 167 (D): H 8.908 8.908 8.646 0.262 RESID 168 (W): N 108.312 108.312 114.541 -6.229 RESID 168 (W): HA 3.802 3.802 4.371 -0.569 RESID 168 (W): CA 58.669 58.669 57.922 0.747 RESID 168 (W): CB 24.166 24.166 26.282 -2.116 RESID 168 (W): H 8.260 8.260 7.442 0.818 RESID 169 (Q): N 123.579 123.579 115.608 7.971 RESID 169 (Q): HA 4.101 4.101 4.450 -0.349 RESID 169 (Q): CA 59.491 59.491 56.941 2.550 RESID 169 (Q): CB 28.548 28.548 30.079 -1.532 RESID 169 (Q): H 7.656 7.656 9.133 -1.477 RESID 170 (T): N 113.203 113.203 115.151 -1.948 RESID 170 (T): HA 4.487 4.487 4.607 -0.120 RESID 170 (T): CA 60.860 60.860 60.892 -0.032 RESID 170 (T): CB 72.909 72.909 70.523 2.386 RESID 170 (T): H 9.892 9.892 8.451 1.441 RESID 171 (H): N 113.176 113.176 122.601 -9.425 RESID 171 (H): HA 5.393 5.393 5.527 -0.134 RESID 171 (H): CA 55.383 55.383 53.818 1.565 RESID 171 (H): CB 33.203 33.203 31.737 1.466 RESID 171 (H): H 7.870 7.870 7.982 -0.112 RESID 172 (Y): N 118.397 118.397 118.996 -0.599 RESID 172 (Y): HA 4.750 4.750 4.822 -0.072 RESID 172 (Y): CA 57.300 57.300 54.931 2.369 RESID 172 (Y): CB 41.692 41.692 39.270 2.422 RESID 172 (Y): H 9.040 9.040 8.472 0.568 RESID 173 (D): N 124.367 124.367 120.683 3.684 RESID 173 (D): HA 5.653 5.653 5.437 0.216 RESID 173 (D): CA 53.467 53.467 54.323 -0.856 RESID 173 (D): CB 41.965 41.965 42.637 -0.672 RESID 173 (D): H 8.454 8.454 8.530 -0.076 RESID 174 (I): N 125.740 125.740 124.455 1.285 RESID 174 (I): HA 4.227 4.227 4.101 0.126 RESID 174 (I): CA 60.586 60.586 59.994 0.592 RESID 174 (I): CB 41.144 41.144 39.894 1.250 RESID 174 (I): H 9.567 9.567 9.130 0.437 RESID 175 (L): N 129.668 129.668 130.141 -0.473 RESID 175 (L): HA 4.195 4.195 4.099 0.096 RESID 175 (L): CA 55.110 55.110 53.856 1.254 RESID 175 (L): CB 42.239 42.239 42.115 0.124 RESID 175 (L): H 8.662 8.662 8.234 0.428 RESID 176 (A): N 132.270 132.270 130.864 1.406 RESID 176 (A): HA 4.711 4.711 4.447 0.264 RESID 176 (A): CA 51.550 51.550 51.717 -0.167 RESID 176 (A): CB 19.785 19.785 20.189 -0.404 RESID 176 (A): H 8.921 8.921 8.733 0.188 RESID 177 (E): N 120.299 120.299 123.592 -3.293 RESID 177 (E): HA 4.754 4.754 4.418 0.336 RESID 177 (E): CA 54.836 54.836 55.056 -0.220 RESID 177 (E): CB 32.655 32.655 30.770 1.885 RESID 177 (E): H 9.131 9.131 8.516 0.615 RESID 178 (Y): N 127.129 127.129 126.688 0.441 RESID 178 (Y): HA 3.272 3.272 3.232 0.040 RESID 178 (Y): CA 58.396 58.396 58.254 0.142 RESID 178 (Y): CB 38.132 38.132 38.332 -0.200 RESID 178 (Y): H 9.078 9.078 8.605 0.473 RESID 179 (V): N 132.469 132.469 129.428 3.041 RESID 179 (V): HA 3.935 3.935 3.988 -0.053 RESID 179 (V): CA 59.765 59.765 59.683 0.082 RESID 179 (V): CB 31.012 31.012 32.044 -1.032 RESID 179 (V): H 7.741 7.741 8.286 -0.545 RESID 180 (P): HA 3.996 3.996 4.124 -0.128 RESID 180 (P): CA 63.598 63.598 63.998 -0.400 RESID 180 (P): CB 32.107 32.107 31.557 0.550 RESID 181 (N): N 115.296 115.296 117.590 -2.294 RESID 181 (N): HA 4.488 4.488 4.424 0.064 RESID 181 (N): CA 54.562 54.562 54.767 -0.204 RESID 181 (N): CB 37.584 37.584 36.895 0.689 RESID 181 (N): H 8.698 8.698 8.674 0.024 RESID 182 (S): N 112.170 112.170 112.961 -0.791 RESID 182 (S): HA 4.150 4.150 4.538 -0.388 RESID 182 (S): CA 59.491 59.491 58.443 1.048 RESID 182 (S): CB 63.872 63.872 63.602 0.270 RESID 182 (S): H 7.754 7.754 7.659 0.095 RESID 183 (C): N 124.382 124.382 120.348 4.034 RESID 183 (C): HA 5.252 5.252 4.972 0.280 RESID 183 (C): CA 59.217 59.217 57.664 1.553 RESID 183 (C): CB 28.548 28.548 29.842 -1.294 RESID 183 (C): H 8.115 8.115 7.455 0.660 RESID 184 (D): N 130.284 130.284 122.031 8.253 RESID 184 (D): HA 4.894 4.894 4.835 0.059 RESID 184 (D): CA 52.371 52.371 52.528 -0.157 RESID 184 (D): CB 40.322 40.322 40.659 -0.337 RESID 184 (D): H 8.748 8.748 8.832 -0.084 RESID 185 (G): N 113.783 113.783 110.665 3.118 RESID 185 (G): CA 45.799 45.799 46.727 -0.928 RESID 185 (G): H 8.727 8.727 8.638 0.089 RESID 186 (E): N 120.957 120.957 122.463 -1.506 RESID 186 (E): HA 4.417 4.417 4.443 -0.026 RESID 186 (E): CA 58.122 58.122 58.592 -0.470 RESID 186 (E): CB 31.834 31.834 30.934 0.899 RESID 186 (E): H 8.075 8.075 8.366 -0.291 RESID 187 (T): N 111.439 111.439 109.875 1.564 RESID 187 (T): HA 5.408 5.408 5.136 0.272 RESID 187 (T): CA 59.765 59.765 60.185 -0.420 RESID 187 (T): CB 74.004 74.004 72.145 1.859 RESID 187 (T): H 8.859 8.859 8.851 0.008 RESID 188 (D): N 117.200 117.200 119.043 -1.843 RESID 188 (D): HA 4.929 4.929 5.212 -0.283 RESID 188 (D): CA 53.740 53.740 54.194 -0.454 RESID 188 (D): CB 47.442 47.442 45.651 1.791 RESID 188 (D): H 8.265 8.265 8.799 -0.534 RESID 189 (Q): N 114.492 114.492 118.574 -4.082 RESID 189 (Q): HA 5.647 5.647 5.605 0.042 RESID 189 (Q): CA 54.288 54.288 54.810 -0.522 RESID 189 (Q): CB 32.381 32.381 32.123 0.258 RESID 189 (Q): H 8.130 8.130 8.828 -0.698 RESID 190 (F): N 118.210 118.210 123.348 -5.138 RESID 190 (F): HA 5.087 5.087 5.485 -0.398 RESID 190 (F): CA 55.931 55.931 55.695 0.236 RESID 190 (F): CB 44.156 44.156 43.597 0.558 RESID 190 (F): H 9.135 9.135 9.572 -0.437 RESID 191 (S): N 117.213 117.213 115.000 2.213 RESID 191 (S): HA 5.711 5.711 5.997 -0.286 RESID 191 (S): CA 56.205 56.205 56.649 -0.444 RESID 191 (S): CB 67.158 67.158 66.328 0.830 RESID 191 (S): H 10.154 10.154 9.052 1.102 RESID 192 (F): N 116.627 116.627 117.884 -1.257 RESID 192 (F): HA 5.079 5.079 5.001 0.078 RESID 192 (F): CA 56.205 56.205 55.995 0.210 RESID 192 (F): CB 41.418 41.418 41.722 -0.304 RESID 192 (F): H 8.370 8.370 9.018 -0.648 RESID 193 (K): N 120.052 120.052 116.872 3.180 RESID 193 (K): HA 4.993 4.993 5.130 -0.137 RESID 193 (K): CA 54.836 54.836 54.226 0.610 RESID 193 (K): CB 36.215 36.215 36.365 -0.150 RESID 193 (K): H 8.258 8.258 8.115 0.143 RESID 194 (I): N 122.112 122.112 118.583 3.529 RESID 194 (I): HA 4.297 4.297 4.496 -0.199 RESID 194 (I): CA 60.312 60.312 59.297 1.015 RESID 194 (I): CB 42.787 42.787 42.131 0.656 RESID 194 (I): H 8.506 8.506 8.460 0.046 RESID 195 (S): N 120.869 120.869 118.351 2.518 RESID 195 (S): HA 5.037 5.037 4.345 0.692 RESID 195 (S): CA 57.026 57.026 59.574 -2.548 RESID 195 (S): CB 65.241 65.241 63.526 1.715 RESID 195 (S): H 8.476 8.476 8.562 -0.086 RESID 196 (L): N 124.651 124.651 117.916 6.735 RESID 196 (L): HA 4.727 4.727 4.185 0.542 RESID 196 (L): CA 54.014 54.014 55.713 -1.699 RESID 196 (L): CB 43.608 43.608 41.584 2.024 RESID 196 (L): H 8.235 8.235 8.222 0.013 RESID 197 (V): N 118.330 118.330 112.460 5.870 RESID 197 (V): HA 4.678 4.678 4.592 0.086 RESID 197 (V): CA 58.396 58.396 58.324 0.072 RESID 197 (V): CB 32.107 32.107 33.178 -1.071 RESID 197 (V): H 8.085 8.085 7.786 0.299 RESID 198 (P): HA 4.574 4.574 4.764 -0.190 RESID 198 (P): CA 62.503 62.503 65.351 -2.848 RESID 198 (P): CB 32.381 32.381 30.485 1.896 RESID 199 (P): HA 4.463 4.463 4.241 0.222 RESID 199 (P): CA 63.872 63.872 64.404 -0.532 RESID 199 (P): CB 33.203 33.203 31.096 2.107 RESID 200 (Y): N 123.827 123.827 115.723 8.104 RESID 200 (Y): HA 4.307 4.307 4.714 -0.407 RESID 200 (Y): CA 58.669 58.669 59.006 -0.337 RESID 200 (Y): CB 38.406 38.406 39.509 -1.103 RESID 200 (Y): H 8.639 8.639 7.514 1.125 RESID 201 (Q): N 119.372 119.372 118.675 0.697 RESID 201 (Q): HA 3.944 3.944 4.616 -0.672 RESID 201 (Q): CA 54.836 54.836 54.953 -0.117 RESID 201 (Q): CB 28.000 28.000 29.804 -1.804 RESID 201 (Q): H 7.122 7.122 7.795 -0.673 RESID 202 (K): N 123.738 123.738 126.971 -3.233 RESID 202 (K): HA 4.135 4.135 4.445 -0.310 RESID 202 (K): CA 55.110 55.110 57.015 -1.905 RESID 202 (K): CB 34.298 34.298 32.438 1.860 RESID 202 (K): H 7.218 7.218 8.765 -1.547 RESID 203 (D): N 122.644 122.644 119.098 3.546 RESID 203 (D): HA 4.422 4.422 4.700 -0.278 RESID 203 (D): CA 56.205 56.205 55.304 0.901 RESID 203 (D): CB 41.692 41.692 41.782 -0.090 RESID 203 (D): H 8.812 8.812 8.118 0.694 RESID 204 (G): N 114.956 114.956 106.474 8.482 RESID 204 (G): CA 45.525 45.525 45.181 0.345 RESID 204 (G): H 9.092 9.092 7.824 1.268 RESID 205 (S): N 117.200 117.200 116.348 0.852 RESID 205 (S): HA 4.463 4.463 4.531 -0.068 RESID 205 (S): CA 59.765 59.765 58.070 1.695 RESID 205 (S): CB 64.146 64.146 64.209 -0.063 RESID 205 (S): H 7.865 7.865 8.621 -0.756 RESID 206 (K): N 122.239 122.239 120.465 1.774 RESID 206 (K): HA 5.315 5.315 4.207 1.108 RESID 206 (K): CA 55.110 55.110 56.529 -1.419 RESID 206 (K): CB 35.393 35.393 29.922 5.471 RESID 206 (K): H 8.603 8.603 8.297 0.306 RESID 207 (V): N 121.460 121.460 121.018 0.442 RESID 207 (V): HA 4.541 4.541 4.209 0.332 RESID 207 (V): CA 60.586 60.586 60.639 -0.054 RESID 207 (V): CB 35.120 35.120 33.910 1.210 RESID 207 (V): H 8.955 8.955 7.885 1.070 RESID 208 (E): N 124.434 124.434 130.498 -6.064 RESID 208 (E): HA 5.900 5.900 5.040 0.860 RESID 208 (E): CA 54.288 54.288 54.896 -0.608 RESID 208 (E): CB 35.120 35.120 30.386 4.734 RESID 208 (E): H 8.220 8.220 8.343 -0.123 RESID 209 (F): N 115.263 115.263 121.677 -6.414 RESID 209 (F): HA 6.474 6.474 6.069 0.405 RESID 209 (F): CA 56.205 56.205 55.420 0.785 RESID 209 (F): CB 42.513 42.513 42.535 -0.022 RESID 209 (F): H 9.581 9.581 7.977 1.604 RESID 210 (C): N 115.055 115.055 117.429 -2.374 RESID 210 (C): HA 5.133 5.133 5.058 0.075 RESID 210 (C): CA 55.931 55.931 56.923 -0.993 RESID 210 (C): CB 30.738 30.738 32.925 -2.187 RESID 210 (C): H 9.632 9.632 9.367 0.265 RESID 211 (I): N 120.292 120.292 122.322 -2.030 RESID 211 (I): HA 4.826 4.826 4.725 0.101 RESID 211 (I): CA 60.860 60.860 60.492 0.368 RESID 211 (I): CB 41.418 41.418 39.907 1.511 RESID 211 (I): H 9.042 9.042 9.022 0.020 RESID 212 (R): N 128.279 128.279 128.507 -0.228 RESID 212 (R): HA 4.210 4.210 3.794 0.416 RESID 212 (R): CA 54.562 54.562 54.593 -0.030 RESID 212 (R): CB 32.929 32.929 30.326 2.603 RESID 212 (R): H 9.115 9.115 9.273 -0.158 RESID 213 (Y): N 129.561 129.561 130.442 -0.881 RESID 213 (Y): HA 5.469 5.469 5.379 0.090 RESID 213 (Y): CA 52.645 52.645 54.592 -1.947 RESID 213 (Y): CB 39.501 39.501 38.728 0.773 RESID 213 (Y): H 9.255 9.255 9.006 0.249 RESID 214 (E): N 127.490 127.490 128.915 -1.425 RESID 214 (E): HA 4.528 4.528 4.307 0.221 RESID 214 (E): CA 55.931 55.931 56.144 -0.213 RESID 214 (E): CB 30.738 30.738 30.224 0.514 RESID 214 (E): H 9.442 9.442 8.509 0.933 RESID 215 (T): N 112.986 112.986 115.864 -2.878 RESID 215 (T): HA 5.064 5.064 5.151 -0.087 RESID 215 (T): CA 59.765 59.765 58.684 1.081 RESID 215 (T): CB 73.183 73.183 71.731 1.452 RESID 215 (T): H 7.566 7.566 8.525 -0.959 RESID 216 (S): N 113.374 113.374 115.481 -2.107 RESID 216 (S): HA 4.360 4.360 4.498 -0.138 RESID 216 (S): CA 60.039 60.039 60.089 -0.049 RESID 216 (S): CB 62.777 62.777 63.165 -0.388 RESID 216 (S): H 8.069 8.069 8.496 -0.427 RESID 217 (V): N 112.866 112.866 115.074 -2.208 RESID 217 (V): HA 4.534 4.534 4.537 -0.003 RESID 217 (V): CA 60.586 60.586 61.148 -0.562 RESID 217 (V): CB 31.286 31.286 31.383 -0.097 RESID 217 (V): H 7.965 7.965 7.351 0.614 RESID 218 (G): N 109.366 109.366 109.384 -0.018 RESID 218 (G): CA 44.430 44.430 44.126 0.304 RESID 218 (G): H 6.900 6.900 7.421 -0.521 RESID 219 (T): N 119.025 119.025 117.346 1.679 RESID 219 (T): HA 4.779 4.779 4.791 -0.012 RESID 219 (T): CA 61.682 61.682 62.546 -0.864 RESID 219 (T): CB 69.897 69.897 69.035 0.862 RESID 219 (T): H 8.128 8.128 7.992 0.136 RESID 220 (F): N 127.441 127.441 127.643 -0.202 RESID 220 (F): HA 4.859 4.859 4.686 0.173 RESID 220 (F): CA 56.753 56.753 57.381 -0.628 RESID 220 (F): CB 41.418 41.418 39.262 2.156 RESID 220 (F): H 9.157 9.157 9.168 -0.011 RESID 221 (W): N 123.708 123.708 127.278 -3.570 RESID 221 (W): HA 5.606 5.606 5.218 0.388 RESID 221 (W): CA 55.931 55.931 56.736 -0.805 RESID 221 (W): CB 31.012 31.012 29.784 1.228 RESID 221 (W): H 9.078 9.078 8.473 0.605 RESID 222 (S): N 118.923 118.923 120.319 -1.396 RESID 222 (S): HA 5.132 5.132 4.536 0.596 RESID 222 (S): CA 57.026 57.026 58.797 -1.771 RESID 222 (S): CB 64.968 64.968 63.455 1.513 RESID 222 (S): H 9.642 9.642 9.036 0.606 RESID 223 (N): N 124.936 124.936 124.897 0.039 RESID 223 (N): HA 4.670 4.670 4.606 0.064 RESID 223 (N): CA 51.550 51.550 52.679 -1.129 RESID 223 (N): CB 37.858 37.858 40.995 -3.137 RESID 223 (N): H 9.004 9.004 8.467 0.537 RESID 224 (N): HA 4.190 4.190 4.528 -0.338 RESID 224 (N): CA 52.371 52.371 55.314 -2.943 RESID 224 (N): CB 35.667 35.667 39.837 -4.170 RESID 225 (N): N 115.920 115.920 115.131 0.789 RESID 225 (N): HA 4.327 4.327 4.661 -0.334 RESID 225 (N): CA 54.288 54.288 53.950 0.338 RESID 225 (N): CB 37.310 37.310 38.828 -1.518 RESID 225 (N): H 8.768 8.768 8.193 0.575 RESID 226 (G): N 104.550 104.550 108.634 -4.084 RESID 226 (G): CA 45.251 45.251 45.453 -0.202 RESID 226 (G): H 7.444 7.444 8.499 -1.055 RESID 227 (T): N 111.964 111.964 115.125 -3.161 RESID 227 (T): HA 4.298 4.298 4.291 0.007 RESID 227 (T): CA 61.682 61.682 61.945 -0.263 RESID 227 (T): CB 70.444 70.444 70.505 -0.061 RESID 227 (T): H 7.176 7.176 7.933 -0.757 RESID 228 (N): HA 4.015 4.015 4.646 -0.631 RESID 228 (N): CA 55.110 55.110 53.690 1.420 RESID 228 (N): CB 38.406 38.406 41.173 -2.767 RESID 229 (Y): N 119.605 119.605 116.921 2.684 RESID 229 (Y): HA 3.896 3.896 3.242 0.654 RESID 229 (Y): CA 58.669 58.669 56.052 2.617 RESID 229 (Y): CB 37.036 37.036 37.294 -0.258 RESID 229 (Y): H 8.355 8.355 7.596 0.759 RESID 230 (T): N 118.972 118.972 119.479 -0.507 RESID 230 (T): HA 5.558 5.558 5.072 0.486 RESID 230 (T): CA 62.503 62.503 62.056 0.446 RESID 230 (T): CB 70.444 70.444 70.186 0.258 RESID 230 (T): H 8.069 8.069 7.843 0.226 RESID 231 (L): N 125.108 125.108 126.481 -1.373 RESID 231 (L): HA 5.262 5.262 5.151 0.111 RESID 231 (L): CA 53.193 53.193 54.170 -0.977 RESID 231 (L): CB 46.347 46.347 46.176 0.171 RESID 231 (L): H 9.366 9.366 8.110 1.256 RESID 232 (V): N 118.868 118.868 117.676 1.192 RESID 232 (V): HA 4.981 4.981 4.479 0.502 RESID 232 (V): CA 59.491 59.491 61.213 -1.722 RESID 232 (V): CB 35.120 35.120 32.250 2.870 RESID 232 (V): H 9.057 9.057 8.109 0.948 RESID 233 (C): N 127.646 127.646 127.410 0.236 RESID 233 (C): HA 5.037 5.037 4.425 0.612 RESID 233 (C): CA 58.122 58.122 60.068 -1.946 RESID 233 (C): CB 27.452 27.452 25.184 2.268 RESID 233 (C): H 8.975 8.975 9.106 -0.131 RESID 234 (Q): N 127.581 127.581 121.127 6.454 RESID 234 (Q): HA 5.188 5.188 4.704 0.484 RESID 234 (Q): CA 54.014 54.014 53.673 0.341 RESID 234 (Q): CB 32.655 32.655 32.027 0.628 RESID 234 (Q): H 9.224 9.224 8.040 1.184 RESID 235 (K): N 124.479 124.479 122.876 1.603 RESID 235 (K): HA 4.030 4.030 4.325 -0.295 RESID 235 (K): CA 56.753 56.753 56.371 0.382 RESID 235 (K): CB 33.203 33.203 33.442 -0.239 RESID 235 (K): H 8.909 8.909 8.523 0.386 RESID 236 (K): N 127.561 127.561 120.616 6.945 RESID 236 (K): HA 4.066 4.066 4.216 -0.150 RESID 236 (K): CA 56.752 56.752 58.298 -1.546 RESID 236 (K): CB 33.395 33.395 32.814 0.581 RESID 236 (K): H 8.419 8.419 8.625 -0.206 N HA C CA CB H RESID 102 (Q): 2.759 0.268 ----- -1.857 0.362 0.678 RESID 103 (T): 0.172 -0.164 ----- 0.405 1.084 -0.020 RESID 104 (E): -3.125 -0.079 ----- 0.008 0.698 -0.262 RESID 105 (E): -1.099 0.148 ----- 0.842 0.571 0.634 RESID 106 (Y): 0.797 0.830 ----- 1.014 5.378 0.409 RESID 107 (V): 0.977 0.284 ----- 0.765 0.214 1.715 RESID 108 (L): -0.661 -0.082 ----- -0.043 -1.806 -0.420 RESID 109 (S): 0.043 -0.131 ----- -1.734 0.812 0.212 RESID 110 (P): ----- -0.066 ----- -6.167 -1.231 ----- RESID 111 (L): -2.160 -0.086 ----- -0.617 1.639 0.171 RESID 112 (F): -2.238 0.187 ----- -2.095 0.667 -0.651 RESID 113 (D): -0.943 0.076 ----- -1.471 1.214 0.179 RESID 114 (L): 0.230 -0.078 ----- 1.780 -3.736 0.197 RESID 115 (P): ----- -0.352 ----- 0.561 -0.161 ----- RESID 116 (A): -3.262 -0.046 ----- 1.030 -0.107 -0.358 RESID 117 (S): -2.035 0.043 ----- -1.215 1.774 0.231 RESID 118 (K): 0.764 -0.155 ----- 0.332 -1.018 0.416 RESID 119 (E): 0.048 -0.057 ----- 0.355 -0.354 -0.064 RESID 120 (D): 1.257 -0.129 ----- 0.356 0.984 -0.564 RESID 121 (L): -0.266 -0.193 ----- 1.032 -0.813 -0.165 RESID 122 (M): -1.193 0.301 ----- -2.322 -2.711 0.157 RESID 123 (Q): 2.819 0.043 ----- 0.593 0.136 -0.661 RESID 124 (Q): 0.859 -0.107 ----- 1.618 0.071 0.197 RESID 125 (L): 1.252 -0.538 ----- 1.438 0.903 0.979 RESID 126 (Q): -2.630 -0.407 ----- 1.087 -0.719 -0.464 RESID 127 (V): -1.787 -0.273 ----- 0.766 0.004 -0.816 RESID 128 (Q): -1.249 -0.290 ----- 3.565 4.049 0.376 RESID 129 (K): -6.258 -0.287 ----- 1.814 -1.167 1.083 RESID 130 (A): -0.124 0.168 ----- 0.521 2.622 0.346 RESID 131 (M): -3.690 -0.906 ----- 1.649 1.239 -0.356 RESID 132 (L): 0.939 -0.235 ----- 0.048 -0.094 -1.563 RESID 133 (E): 3.967 -0.070 ----- -0.382 0.419 0.407 RESID 134 (S): -1.554 -0.009 ----- -0.276 -1.475 0.126 RESID 135 (T): -5.701 0.143 ----- -2.052 2.849 -0.278 RESID 136 (E): -4.722 -0.366 ----- 0.134 -0.378 -0.463 RESID 137 (Y): 3.098 0.344 ----- -0.841 -0.454 -0.133 RESID 138 (V): 1.592 -0.017 ----- 1.552 0.264 -0.429 RESID 139 (P): ----- 0.017 ----- 0.427 1.346 ----- RESID 140 (G): -2.499 ----- ----- 1.183 ----- 0.059 RESID 141 (S): -2.987 0.180 ----- -0.189 1.037 0.051 RESID 142 (T): -5.242 1.052 ----- -1.895 0.011 0.265 RESID 143 (S): 0.326 0.590 ----- -0.049 0.548 -0.061 RESID 144 (M): 4.476 0.012 ----- -0.747 0.036 0.498 RESID 145 (K): 2.100 -0.360 ----- 0.676 -1.575 -0.286 RESID 146 (G): 1.014 ----- ----- -0.614 ----- -0.128 RESID 147 (I): -3.986 -0.476 ----- -0.754 -2.049 -0.031 RESID 148 (I): 0.752 -0.092 ----- -0.925 0.986 0.413 RESID 149 (R): 0.981 -0.306 ----- -0.612 0.317 -0.387 RESID 150 (V): -2.928 0.057 ----- -0.595 -0.360 0.504 RESID 151 (L): -1.177 -0.126 ----- 1.193 2.165 0.664 RESID 152 (N): 3.091 -0.092 ----- -0.148 -2.087 0.336 RESID 153 (I): 1.113 -0.142 ----- 0.754 -0.277 0.271 RESID 154 (S): -2.903 -0.126 ----- -0.537 0.169 -0.376 RESID 155 (F): 0.171 0.097 ----- 0.412 -0.831 0.042 RESID 156 (E): -0.274 -0.017 ----- 1.765 0.910 -0.269 RESID 157 (K): -1.756 0.245 ----- 1.066 2.215 0.046 RESID 158 (L): -3.098 -0.390 ----- 0.889 0.808 -0.289 RESID 159 (V): -3.792 0.026 ----- -0.744 2.018 0.061 RESID 160 (Y): -5.538 0.084 ----- -1.321 1.020 -0.295 RESID 161 (V): -2.921 -0.486 ----- 0.443 0.379 0.066 RESID 162 (R): 3.483 0.051 ----- 0.324 -2.929 -0.319 RESID 163 (M): 4.844 0.394 ----- -0.150 1.898 1.215 RESID 164 (S): -2.591 0.002 ----- -0.581 -1.190 0.152 RESID 165 (L): 2.703 0.086 ----- -0.431 0.573 0.259 RESID 166 (D): 3.763 0.113 ----- -0.064 -3.251 1.237 RESID 167 (D): -0.915 -0.486 ----- 1.092 -2.204 0.262 RESID 168 (W): -6.229 -0.569 ----- 0.747 -2.116 0.818 RESID 169 (Q): 7.971 -0.349 ----- 2.550 -1.532 -1.477 RESID 170 (T): -1.948 -0.120 ----- -0.032 2.386 1.441 RESID 171 (H): -9.425 -0.134 ----- 1.565 1.466 -0.112 RESID 172 (Y): -0.599 -0.072 ----- 2.369 2.422 0.568 RESID 173 (D): 3.684 0.216 ----- -0.856 -0.672 -0.076 RESID 174 (I): 1.285 0.126 ----- 0.592 1.250 0.437 RESID 175 (L): -0.473 0.096 ----- 1.254 0.124 0.428 RESID 176 (A): 1.406 0.264 ----- -0.167 -0.404 0.188 RESID 177 (E): -3.293 0.336 ----- -0.220 1.885 0.615 RESID 178 (Y): 0.441 0.040 ----- 0.142 -0.200 0.473 RESID 179 (V): 3.041 -0.053 ----- 0.082 -1.032 -0.545 RESID 180 (P): ----- -0.128 ----- -0.400 0.550 ----- RESID 181 (N): -2.294 0.064 ----- -0.204 0.689 0.024 RESID 182 (S): -0.791 -0.388 ----- 1.048 0.270 0.095 RESID 183 (C): 4.034 0.280 ----- 1.553 -1.294 0.660 RESID 184 (D): 8.253 0.059 ----- -0.157 -0.337 -0.084 RESID 185 (G): 3.118 ----- ----- -0.928 ----- 0.089 RESID 186 (E): -1.506 -0.026 ----- -0.470 0.899 -0.291 RESID 187 (T): 1.564 0.272 ----- -0.420 1.859 0.008 RESID 188 (D): -1.843 -0.283 ----- -0.454 1.791 -0.534 RESID 189 (Q): -4.082 0.042 ----- -0.522 0.258 -0.698 RESID 190 (F): -5.138 -0.398 ----- 0.236 0.558 -0.437 RESID 191 (S): 2.213 -0.286 ----- -0.444 0.830 1.102 RESID 192 (F): -1.257 0.078 ----- 0.210 -0.304 -0.648 RESID 193 (K): 3.180 -0.137 ----- 0.610 -0.150 0.143 RESID 194 (I): 3.529 -0.199 ----- 1.015 0.656 0.046 RESID 195 (S): 2.518 0.692 ----- -2.548 1.715 -0.086 RESID 196 (L): 6.735 0.542 ----- -1.699 2.024 0.013 RESID 197 (V): 5.870 0.086 ----- 0.072 -1.071 0.299 RESID 198 (P): ----- -0.190 ----- -2.848 1.896 ----- RESID 199 (P): ----- 0.222 ----- -0.532 2.107 ----- RESID 200 (Y): 8.104 -0.407 ----- -0.337 -1.103 1.125 RESID 201 (Q): 0.697 -0.672 ----- -0.117 -1.804 -0.673 RESID 202 (K): -3.233 -0.310 ----- -1.905 1.860 -1.547 RESID 203 (D): 3.546 -0.278 ----- 0.901 -0.090 0.694 RESID 204 (G): 8.482 ----- ----- 0.345 ----- 1.268 RESID 205 (S): 0.852 -0.068 ----- 1.695 -0.063 -0.756 RESID 206 (K): 1.774 1.108 ----- -1.419 5.471 0.306 RESID 207 (V): 0.442 0.332 ----- -0.054 1.210 1.070 RESID 208 (E): -6.064 0.860 ----- -0.608 4.734 -0.123 RESID 209 (F): -6.414 0.405 ----- 0.785 -0.022 1.604 RESID 210 (C): -2.374 0.075 ----- -0.993 -2.187 0.265 RESID 211 (I): -2.030 0.101 ----- 0.368 1.511 0.020 RESID 212 (R): -0.228 0.416 ----- -0.030 2.603 -0.158 RESID 213 (Y): -0.881 0.090 ----- -1.947 0.773 0.249 RESID 214 (E): -1.425 0.221 ----- -0.213 0.514 0.933 RESID 215 (T): -2.878 -0.087 ----- 1.081 1.452 -0.959 RESID 216 (S): -2.107 -0.138 ----- -0.049 -0.388 -0.427 RESID 217 (V): -2.208 -0.003 ----- -0.562 -0.097 0.614 RESID 218 (G): -0.018 ----- ----- 0.304 ----- -0.521 RESID 219 (T): 1.679 -0.012 ----- -0.864 0.862 0.136 RESID 220 (F): -0.202 0.173 ----- -0.628 2.156 -0.011 RESID 221 (W): -3.570 0.388 ----- -0.805 1.228 0.605 RESID 222 (S): -1.396 0.596 ----- -1.771 1.513 0.606 RESID 223 (N): 0.039 0.064 ----- -1.129 -3.137 0.537 RESID 224 (N): ----- -0.338 ----- -2.943 -4.170 ----- RESID 225 (N): 0.789 -0.334 ----- 0.338 -1.518 0.575 RESID 226 (G): -4.084 ----- ----- -0.202 ----- -1.055 RESID 227 (T): -3.161 0.007 ----- -0.263 -0.061 -0.757 RESID 228 (N): ----- -0.631 ----- 1.420 -2.767 ----- RESID 229 (Y): 2.684 0.654 ----- 2.617 -0.258 0.759 RESID 230 (T): -0.507 0.486 ----- 0.446 0.258 0.226 RESID 231 (L): -1.373 0.111 ----- -0.977 0.171 1.256 RESID 232 (V): 1.192 0.502 ----- -1.722 2.870 0.948 RESID 233 (C): 0.236 0.612 ----- -1.946 2.268 -0.131 RESID 234 (Q): 6.454 0.484 ----- 0.341 0.628 1.184 RESID 235 (K): 1.603 -0.295 ----- 0.382 -0.239 0.386 RESID 236 (K): 6.945 -0.150 ----- -1.546 0.581 -0.206 DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 127 Average Difference: 0.123 +/- 3.304 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 130 Average Difference: -0.011 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 136 Average Difference: 0.065 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.679 ppm Count: 130 Average Difference: -0.342 +/- 1.651 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 127 Average Difference: -0.121 +/- 0.610 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.595 -0.190 RESID 101 (M): CA 55.657 55.657 55.550 0.107 RESID 101 (M): CB 32.655 32.655 31.704 0.951 RESID 102 (Q): N 122.307 122.307 124.559 -2.252 RESID 102 (Q): HA 4.371 4.371 4.450 -0.079 RESID 102 (Q): CA 55.931 55.931 55.916 0.015 RESID 102 (Q): CB 29.369 29.369 30.568 -1.199 RESID 102 (Q): H 8.489 8.489 8.838 -0.349 RESID 103 (T): N 116.150 116.150 117.238 -1.088 RESID 103 (T): HA 4.296 4.296 4.019 0.277 RESID 103 (T): CA 61.955 61.955 62.459 -0.504 RESID 103 (T): CB 69.897 69.897 68.805 1.093 RESID 103 (T): H 8.182 8.182 8.323 -0.141 RESID 104 (E): N 123.445 123.445 125.158 -1.713 RESID 104 (E): HA 4.281 4.281 4.329 -0.048 RESID 104 (E): CA 56.205 56.205 55.392 0.813 RESID 104 (E): CB 30.464 30.464 28.298 2.166 RESID 104 (E): H 8.423 8.423 8.686 -0.263 RESID 105 (E): N 122.562 122.562 121.066 1.496 RESID 105 (E): HA 4.351 4.351 3.934 0.417 RESID 105 (E): CA 55.931 55.931 55.435 0.496 RESID 105 (E): CB 32.107 32.107 30.023 2.084 RESID 105 (E): H 8.340 8.340 7.635 0.705 RESID 106 (Y): N 120.557 120.557 125.712 -5.155 RESID 106 (Y): HA 5.020 5.020 4.163 0.857 RESID 106 (Y): CA 57.300 57.300 57.362 -0.062 RESID 106 (Y): CB 41.692 41.692 37.875 3.817 RESID 106 (Y): H 8.287 8.287 7.969 0.318 RESID 107 (V): N 117.827 117.827 116.990 0.837 RESID 107 (V): HA 4.613 4.613 4.337 0.276 RESID 107 (V): CA 59.491 59.491 58.972 0.519 RESID 107 (V): CB 35.393 35.393 35.166 0.227 RESID 107 (V): H 9.187 9.187 7.868 1.319 RESID 108 (L): N 122.337 122.337 122.326 0.011 RESID 108 (L): HA 5.007 5.007 5.022 -0.015 RESID 108 (L): CA 53.193 53.193 54.309 -1.116 RESID 108 (L): CB 43.882 43.882 44.090 -0.208 RESID 108 (L): H 8.287 8.287 7.974 0.313 RESID 109 (S): N 118.013 118.013 117.495 0.518 RESID 109 (S): HA 4.851 4.851 4.925 -0.074 RESID 109 (S): CA 54.562 54.562 55.511 -0.950 RESID 109 (S): CB 64.420 64.420 62.854 1.566 RESID 109 (S): H 8.974 8.974 8.336 0.638 RESID 110 (P): HA 4.643 4.643 4.864 -0.221 RESID 110 (P): CA 55.902 55.902 61.562 -5.660 RESID 110 (P): CB 30.672 30.672 31.972 -1.300 RESID 111 (L): N 122.242 122.242 119.904 2.338 RESID 111 (L): HA 4.664 4.664 4.675 -0.011 RESID 111 (L): CA 53.193 53.193 54.561 -1.368 RESID 111 (L): CB 40.870 40.870 40.550 0.320 RESID 111 (L): H 8.460 8.460 8.023 0.437 RESID 112 (F): N 114.591 114.591 116.407 -1.816 RESID 112 (F): HA 4.976 4.976 5.011 -0.035 RESID 112 (F): CA 54.288 54.288 55.428 -1.140 RESID 112 (F): CB 40.596 40.596 40.733 -0.137 RESID 112 (F): H 6.530 6.530 7.384 -0.854 RESID 113 (D): N 120.637 120.637 122.057 -1.420 RESID 113 (D): HA 4.982 4.982 4.801 0.181 RESID 113 (D): CA 52.919 52.919 54.843 -1.924 RESID 113 (D): CB 43.335 43.335 41.031 2.304 RESID 113 (D): H 8.851 8.851 8.680 0.171 RESID 114 (L): N 122.704 122.704 123.713 -1.009 RESID 114 (L): HA 4.831 4.831 4.883 -0.052 RESID 114 (L): CA 52.919 52.919 51.130 1.789 RESID 114 (L): CB 41.144 41.144 44.893 -3.749 RESID 114 (L): H 8.588 8.588 8.223 0.365 RESID 115 (P): HA 4.447 4.447 4.657 -0.210 RESID 115 (P): CA 63.598 63.598 62.857 0.741 RESID 115 (P): CB 31.560 31.560 31.325 0.235 RESID 116 (A): N 126.266 126.266 128.713 -2.447 RESID 116 (A): HA 4.224 4.224 4.272 -0.048 RESID 116 (A): CA 53.740 53.740 53.371 0.369 RESID 116 (A): CB 19.511 19.511 19.724 -0.213 RESID 116 (A): H 9.280 9.280 9.362 -0.082 RESID 117 (S): N 108.944 108.944 110.550 -1.606 RESID 117 (S): HA 4.727 4.727 4.665 0.062 RESID 117 (S): CA 56.205 56.205 57.341 -1.136 RESID 117 (S): CB 66.611 66.611 64.895 1.716 RESID 117 (S): H 7.564 7.564 7.296 0.268 RESID 118 (K): N 123.715 123.715 122.749 0.966 RESID 118 (K): HA 4.020 4.020 4.090 -0.070 RESID 118 (K): CA 59.217 59.217 59.265 -0.048 RESID 118 (K): CB 31.560 31.560 32.242 -0.682 RESID 118 (K): H 9.075 9.075 8.860 0.215 RESID 119 (E): N 119.273 119.273 119.906 -0.633 RESID 119 (E): HA 3.936 3.936 4.037 -0.101 RESID 119 (E): CA 60.586 60.586 60.090 0.496 RESID 119 (E): CB 28.821 28.821 29.387 -0.566 RESID 119 (E): H 8.670 8.670 8.662 0.008 RESID 120 (D): N 120.773 120.773 119.067 1.706 RESID 120 (D): HA 4.418 4.418 4.419 -0.001 RESID 120 (D): CA 57.300 57.300 56.903 0.397 RESID 120 (D): CB 41.418 41.418 40.435 0.983 RESID 120 (D): H 7.834 7.834 8.357 -0.523 RESID 121 (L): N 120.542 120.542 121.246 -0.704 RESID 121 (L): HA 3.853 3.853 4.102 -0.249 RESID 121 (L): CA 58.943 58.943 57.665 1.278 RESID 121 (L): CB 41.418 41.418 42.095 -0.677 RESID 121 (L): H 7.891 7.891 8.018 -0.127 RESID 122 (M): N 115.657 115.657 116.429 -0.772 RESID 122 (M): HA 4.259 4.259 3.938 0.321 RESID 122 (M): CA 56.753 56.753 59.126 -2.373 RESID 122 (M): CB 29.917 29.917 32.529 -2.612 RESID 122 (M): H 8.551 8.551 8.403 0.148 RESID 123 (Q): N 119.199 119.199 115.690 3.509 RESID 123 (Q): HA 4.080 4.080 4.053 0.027 RESID 123 (Q): CA 59.217 59.217 58.429 0.788 RESID 123 (Q): CB 28.274 28.274 28.283 -0.009 RESID 123 (Q): H 7.942 7.942 8.269 -0.327 RESID 124 (Q): N 118.714 118.714 117.381 1.333 RESID 124 (Q): HA 4.203 4.203 4.364 -0.161 RESID 124 (Q): CA 58.943 58.943 57.015 1.928 RESID 124 (Q): CB 29.095 29.095 29.268 -0.173 RESID 124 (Q): H 7.905 7.905 7.703 0.202 RESID 125 (L): N 122.726 122.726 121.794 0.932 RESID 125 (L): HA 3.659 3.659 4.192 -0.533 RESID 125 (L): CA 57.574 57.574 55.841 1.733 RESID 125 (L): CB 42.513 42.513 41.591 0.922 RESID 125 (L): H 9.034 9.034 8.060 0.974 RESID 126 (Q): N 114.405 114.405 116.990 -2.585 RESID 126 (Q): HA 3.841 3.841 4.231 -0.390 RESID 126 (Q): CA 58.396 58.396 57.397 0.999 RESID 126 (Q): CB 28.000 28.000 28.591 -0.591 RESID 126 (Q): H 7.437 7.437 8.062 -0.625 RESID 127 (V): N 115.174 115.174 117.133 -1.959 RESID 127 (V): HA 3.960 3.960 4.242 -0.282 RESID 127 (V): CA 64.146 64.146 63.305 0.841 RESID 127 (V): CB 33.203 33.203 33.202 0.001 RESID 127 (V): H 7.056 7.056 7.869 -0.813 RESID 128 (Q): N 116.167 116.167 118.260 -2.093 RESID 128 (Q): HA 4.355 4.355 4.641 -0.286 RESID 128 (Q): CA 57.574 57.574 53.926 3.647 RESID 128 (Q): CB 30.738 30.738 26.571 4.167 RESID 128 (Q): H 8.323 8.323 7.962 0.361 RESID 129 (K): N 113.827 113.827 120.530 -6.703 RESID 129 (K): HA 3.646 3.646 3.894 -0.248 RESID 129 (K): CA 60.586 60.586 58.812 1.774 RESID 129 (K): CB 30.191 30.191 31.409 -1.218 RESID 129 (K): H 8.621 8.621 7.513 1.108 RESID 130 (A): N 120.394 120.394 120.236 0.158 RESID 130 (A): HA 4.976 4.976 4.858 0.118 RESID 130 (A): CA 51.002 51.002 50.387 0.615 RESID 130 (A): CB 22.249 22.249 19.604 2.645 RESID 130 (A): H 7.891 7.891 7.488 0.403 RESID 131 (M): N 117.794 117.794 121.237 -3.443 RESID 131 (M): HA 4.578 4.578 5.494 -0.916 RESID 131 (M): CA 54.836 54.836 53.855 0.981 RESID 131 (M): CB 38.132 38.132 37.540 0.592 RESID 131 (M): H 8.715 8.715 9.149 -0.434 RESID 132 (L): N 123.183 123.183 122.169 1.014 RESID 132 (L): HA 4.171 4.171 4.547 -0.376 RESID 132 (L): CA 55.931 55.931 55.730 0.201 RESID 132 (L): CB 43.335 43.335 43.083 0.252 RESID 132 (L): H 6.916 6.916 8.696 -1.780 RESID 133 (E): N 128.994 128.994 126.427 2.567 RESID 133 (E): HA 4.395 4.395 4.471 -0.076 RESID 133 (E): CA 57.026 57.026 57.071 -0.045 RESID 133 (E): CB 32.381 32.381 32.057 0.324 RESID 133 (E): H 9.586 9.586 9.369 0.217 RESID 134 (S): N 110.557 110.557 113.177 -2.620 RESID 134 (S): HA 4.768 4.768 4.784 -0.016 RESID 134 (S): CA 57.300 57.300 57.487 -0.187 RESID 134 (S): CB 65.241 65.241 66.331 -1.090 RESID 134 (S): H 7.782 7.782 7.636 0.146 RESID 135 (T): N 110.147 110.147 115.295 -5.148 RESID 135 (T): HA 5.054 5.054 4.731 0.323 RESID 135 (T): CA 59.217 59.217 61.215 -1.998 RESID 135 (T): CB 72.909 72.909 69.434 3.475 RESID 135 (T): H 8.304 8.304 8.529 -0.225 RESID 136 (E): N 120.953 120.953 126.983 -6.030 RESID 136 (E): HA 4.524 4.524 4.746 -0.222 RESID 136 (E): CA 55.110 55.110 55.242 -0.132 RESID 136 (E): CB 33.203 33.203 33.942 -0.739 RESID 136 (E): H 8.648 8.648 8.192 0.456 RESID 137 (Y): N 126.389 126.389 122.021 4.368 RESID 137 (Y): HA 4.706 4.706 4.471 0.235 RESID 137 (Y): CA 57.848 57.848 56.328 1.520 RESID 137 (Y): CB 38.406 38.406 39.138 -0.732 RESID 137 (Y): H 8.889 8.889 8.696 0.193 RESID 138 (V): N 127.128 127.128 123.581 3.547 RESID 138 (V): HA 4.273 4.273 4.401 -0.128 RESID 138 (V): CA 60.586 60.586 59.457 1.129 RESID 138 (V): CB 32.655 32.655 31.739 0.916 RESID 138 (V): H 7.828 7.828 8.605 -0.777 RESID 139 (P): HA 4.410 4.410 4.448 -0.038 RESID 139 (P): CA 63.872 63.872 64.011 -0.139 RESID 139 (P): CB 32.107 32.107 30.705 1.402 RESID 140 (G): N 111.669 111.669 114.434 -2.765 RESID 140 (G): CA 46.073 46.073 45.042 1.031 RESID 140 (G): H 8.869 8.869 8.512 0.357 RESID 141 (S): N 113.461 113.461 116.492 -3.031 RESID 141 (S): HA 4.854 4.854 4.810 0.044 RESID 141 (S): CA 57.300 57.300 57.017 0.283 RESID 141 (S): CB 65.789 65.789 65.063 0.726 RESID 141 (S): H 7.852 7.852 7.809 0.043 RESID 142 (T): N 117.213 117.213 118.987 -1.774 RESID 142 (T): HA 4.424 4.424 4.327 0.097 RESID 142 (T): CA 60.586 60.586 62.093 -1.507 RESID 142 (T): CB 66.884 66.884 67.780 -0.896 RESID 142 (T): H 8.722 8.722 8.523 0.199 RESID 143 (S): N 114.963 114.963 116.423 -1.460 RESID 143 (S): HA 5.512 5.512 5.176 0.336 RESID 143 (S): CA 56.753 56.753 57.283 -0.530 RESID 143 (S): CB 66.337 66.337 66.394 -0.057 RESID 143 (S): H 7.856 7.856 7.927 -0.071 RESID 144 (M): N 123.663 123.663 120.684 2.979 RESID 144 (M): HA 4.811 4.811 4.853 -0.042 RESID 144 (M): CA 54.014 54.014 53.837 0.177 RESID 144 (M): CB 37.036 37.036 37.046 -0.010 RESID 144 (M): H 9.000 9.000 8.785 0.215 RESID 145 (K): N 125.649 125.649 127.020 -1.371 RESID 145 (K): HA 4.735 4.735 4.774 -0.039 RESID 145 (K): CA 54.288 54.288 54.155 0.133 RESID 145 (K): CB 34.846 34.846 33.527 1.319 RESID 145 (K): H 8.782 8.782 9.181 -0.399 RESID 146 (G): N 111.190 111.190 114.004 -2.814 RESID 146 (G): CA 43.882 43.882 43.822 0.060 RESID 146 (G): H 7.960 7.960 8.114 -0.154 RESID 147 (I): N 119.909 119.909 126.082 -6.173 RESID 147 (I): HA 4.841 4.841 5.146 -0.305 RESID 147 (I): CA 58.396 58.396 59.285 -0.889 RESID 147 (I): CB 38.132 38.132 39.940 -1.808 RESID 147 (I): H 8.070 8.070 8.065 0.005 RESID 148 (I): N 129.024 129.024 128.774 0.250 RESID 148 (I): HA 4.521 4.521 4.749 -0.228 RESID 148 (I): CA 59.217 59.217 60.098 -0.881 RESID 148 (I): CB 41.965 41.965 40.456 1.508 RESID 148 (I): H 9.848 9.848 9.529 0.319 RESID 149 (R): N 128.476 128.476 129.033 -0.557 RESID 149 (R): HA 5.242 5.242 5.134 0.108 RESID 149 (R): CA 53.193 53.193 54.284 -1.091 RESID 149 (R): CB 31.286 31.286 31.067 0.219 RESID 149 (R): H 8.847 8.847 9.252 -0.405 RESID 150 (V): N 117.388 117.388 122.557 -5.169 RESID 150 (V): HA 5.157 5.157 5.159 -0.002 RESID 150 (V): CA 57.574 57.574 58.228 -0.654 RESID 150 (V): CB 34.024 34.024 34.661 -0.637 RESID 150 (V): H 8.866 8.866 8.834 0.032 RESID 151 (L): N 121.468 121.468 123.910 -2.442 RESID 151 (L): HA 4.420 4.420 4.492 -0.072 RESID 151 (L): CA 54.288 54.288 53.533 0.754 RESID 151 (L): CB 44.430 44.430 44.023 0.408 RESID 151 (L): H 8.405 8.405 7.761 0.644 RESID 152 (N): N 127.400 127.400 123.520 3.880 RESID 152 (N): HA 4.682 4.682 4.741 -0.059 RESID 152 (N): CA 53.467 53.467 53.736 -0.269 RESID 152 (N): CB 35.941 35.941 38.276 -2.335 RESID 152 (N): H 9.019 9.019 8.576 0.443 RESID 153 (I): N 119.199 119.199 118.338 0.861 RESID 153 (I): HA 4.302 4.302 4.576 -0.274 RESID 153 (I): CA 61.408 61.408 60.611 0.797 RESID 153 (I): CB 39.227 39.227 38.732 0.495 RESID 153 (I): H 7.922 7.922 7.967 -0.045 RESID 154 (S): N 112.583 112.583 114.820 -2.237 RESID 154 (S): HA 4.535 4.535 4.673 -0.138 RESID 154 (S): CA 57.026 57.026 58.124 -1.099 RESID 154 (S): CB 65.515 65.515 65.524 -0.009 RESID 154 (S): H 7.393 7.393 7.598 -0.205 RESID 155 (F): N 123.790 123.790 123.658 0.132 RESID 155 (F): HA 4.422 4.422 4.484 -0.062 RESID 155 (F): CA 60.312 60.312 59.236 1.077 RESID 155 (F): CB 38.953 38.953 40.039 -1.086 RESID 155 (F): H 8.744 8.744 8.855 -0.111 RESID 156 (E): N 119.425 119.425 120.690 -1.265 RESID 156 (E): HA 4.279 4.279 4.184 0.095 RESID 156 (E): CA 56.479 56.479 55.514 0.965 RESID 156 (E): CB 29.917 29.917 28.704 1.213 RESID 156 (E): H 8.365 8.365 8.550 -0.185 RESID 157 (K): N 122.539 122.539 123.278 -0.739 RESID 157 (K): HA 4.912 4.912 4.590 0.322 RESID 157 (K): CA 55.657 55.657 54.517 1.140 RESID 157 (K): CB 37.036 37.036 34.209 2.827 RESID 157 (K): H 8.172 8.172 7.968 0.204 RESID 158 (L): N 122.891 122.891 126.633 -3.742 RESID 158 (L): HA 4.380 4.380 4.546 -0.166 RESID 158 (L): CA 54.836 54.836 53.209 1.627 RESID 158 (L): CB 46.347 46.347 43.248 3.099 RESID 158 (L): H 8.542 8.542 8.823 -0.281 RESID 159 (V): N 123.985 123.985 126.364 -2.379 RESID 159 (V): HA 4.426 4.426 4.276 0.150 RESID 159 (V): CA 61.134 61.134 61.707 -0.573 RESID 159 (V): CB 33.477 33.477 31.308 2.169 RESID 159 (V): H 8.722 8.722 8.586 0.136 RESID 160 (Y): N 123.086 123.086 128.161 -5.075 RESID 160 (Y): HA 5.334 5.334 4.958 0.376 RESID 160 (Y): CA 55.383 55.383 57.062 -1.679 RESID 160 (Y): CB 42.239 42.239 40.383 1.856 RESID 160 (Y): H 9.036 9.036 8.905 0.131 RESID 161 (V): N 121.753 121.753 126.264 -4.511 RESID 161 (V): HA 4.394 4.394 4.591 -0.197 RESID 161 (V): CA 61.408 61.408 62.222 -0.814 RESID 161 (V): CB 32.929 32.929 31.733 1.196 RESID 161 (V): H 9.291 9.291 9.399 -0.108 RESID 162 (R): N 129.832 129.832 128.078 1.754 RESID 162 (R): HA 5.475 5.475 5.137 0.338 RESID 162 (R): CA 55.110 55.110 55.176 -0.066 RESID 162 (R): CB 31.286 31.286 32.939 -1.653 RESID 162 (R): H 8.857 8.857 9.376 -0.519 RESID 163 (M): N 125.116 125.116 122.103 3.013 RESID 163 (M): HA 5.978 5.978 5.455 0.523 RESID 163 (M): CA 53.193 53.193 53.164 0.029 RESID 163 (M): CB 38.406 38.406 36.325 2.081 RESID 163 (M): H 9.483 9.483 8.595 0.888 RESID 164 (S): N 112.107 112.107 112.887 -0.780 RESID 164 (S): HA 4.554 4.554 4.545 0.009 RESID 164 (S): CA 57.026 57.026 57.178 -0.152 RESID 164 (S): CB 64.146 64.146 64.670 -0.524 RESID 164 (S): H 8.636 8.636 8.350 0.286 RESID 165 (L): N 128.731 128.731 125.535 3.196 RESID 165 (L): HA 4.874 4.874 4.546 0.328 RESID 165 (L): CA 54.288 54.288 54.771 -0.483 RESID 165 (L): CB 42.513 42.513 41.748 0.765 RESID 165 (L): H 9.082 9.082 8.662 0.420 RESID 166 (D): N 121.872 121.872 118.260 3.612 RESID 166 (D): HA 4.750 4.750 4.584 0.166 RESID 166 (D): CA 52.097 52.097 53.355 -1.258 RESID 166 (D): CB 40.049 40.049 43.211 -3.162 RESID 166 (D): H 8.276 8.276 7.158 1.118 RESID 167 (D): N 118.123 118.123 118.923 -0.800 RESID 167 (D): HA 4.136 4.136 4.686 -0.550 RESID 167 (D): CA 56.205 56.205 54.724 1.481 RESID 167 (D): CB 38.679 38.679 40.940 -2.261 RESID 167 (D): H 8.908 8.908 8.660 0.248 RESID 168 (W): N 108.312 108.312 114.349 -6.037 RESID 168 (W): HA 3.802 3.802 4.369 -0.567 RESID 168 (W): CA 58.669 58.669 57.874 0.794 RESID 168 (W): CB 24.166 24.166 26.234 -2.068 RESID 168 (W): H 8.260 8.260 7.410 0.850 RESID 169 (Q): N 123.579 123.579 115.353 8.226 RESID 169 (Q): HA 4.101 4.101 4.369 -0.268 RESID 169 (Q): CA 59.491 59.491 57.493 1.998 RESID 169 (Q): CB 28.548 28.548 29.569 -1.021 RESID 169 (Q): H 7.656 7.656 8.801 -1.145 RESID 170 (T): N 113.203 113.203 113.537 -0.334 RESID 170 (T): HA 4.487 4.487 4.512 -0.025 RESID 170 (T): CA 60.860 60.860 60.463 0.397 RESID 170 (T): CB 72.909 72.909 70.884 2.025 RESID 170 (T): H 9.892 9.892 7.546 2.346 RESID 171 (H): N 113.176 113.176 122.290 -9.114 RESID 171 (H): HA 5.393 5.393 5.494 -0.101 RESID 171 (H): CA 55.383 55.383 54.122 1.261 RESID 171 (H): CB 33.203 33.203 31.090 2.113 RESID 171 (H): H 7.870 7.870 8.055 -0.185 RESID 172 (Y): N 118.397 118.397 121.399 -3.002 RESID 172 (Y): HA 4.750 4.750 4.576 0.174 RESID 172 (Y): CA 57.300 57.300 55.964 1.336 RESID 172 (Y): CB 41.692 41.692 37.998 3.694 RESID 172 (Y): H 9.040 9.040 8.154 0.886 RESID 173 (D): N 124.367 124.367 120.343 4.024 RESID 173 (D): HA 5.653 5.653 4.619 1.034 RESID 173 (D): CA 53.467 53.467 55.936 -2.469 RESID 173 (D): CB 41.965 41.965 39.393 2.572 RESID 173 (D): H 8.454 8.454 8.552 -0.098 RESID 174 (I): N 125.740 125.740 121.804 3.936 RESID 174 (I): HA 4.227 4.227 4.168 0.059 RESID 174 (I): CA 60.586 60.586 60.561 0.025 RESID 174 (I): CB 41.144 41.144 39.422 1.722 RESID 174 (I): H 9.567 9.567 8.859 0.708 RESID 175 (L): N 129.668 129.668 130.533 -0.865 RESID 175 (L): HA 4.195 4.195 4.279 -0.084 RESID 175 (L): CA 55.110 55.110 53.876 1.234 RESID 175 (L): CB 42.239 42.239 42.220 0.019 RESID 175 (L): H 8.662 8.662 8.552 0.110 RESID 176 (A): N 132.270 132.270 130.804 1.466 RESID 176 (A): HA 4.711 4.711 4.360 0.351 RESID 176 (A): CA 51.550 51.550 51.917 -0.367 RESID 176 (A): CB 19.785 19.785 20.267 -0.482 RESID 176 (A): H 8.921 8.921 8.678 0.243 RESID 177 (E): N 120.299 120.299 122.136 -1.837 RESID 177 (E): HA 4.754 4.754 4.508 0.246 RESID 177 (E): CA 54.836 54.836 54.747 0.089 RESID 177 (E): CB 32.655 32.655 30.885 1.770 RESID 177 (E): H 9.131 9.131 8.542 0.589 RESID 178 (Y): N 127.129 127.129 126.660 0.469 RESID 178 (Y): HA 3.272 3.272 3.114 0.158 RESID 178 (Y): CA 58.396 58.396 57.780 0.616 RESID 178 (Y): CB 38.132 38.132 38.331 -0.199 RESID 178 (Y): H 9.078 9.078 8.666 0.412 RESID 179 (V): N 132.469 132.469 129.622 2.847 RESID 179 (V): HA 3.935 3.935 3.945 -0.010 RESID 179 (V): CA 59.765 59.765 59.749 0.016 RESID 179 (V): CB 31.012 31.012 31.904 -0.892 RESID 179 (V): H 7.741 7.741 8.071 -0.330 RESID 180 (P): HA 3.996 3.996 3.998 -0.002 RESID 180 (P): CA 63.598 63.598 64.006 -0.408 RESID 180 (P): CB 32.107 32.107 31.184 0.923 RESID 181 (N): N 115.296 115.296 118.206 -2.910 RESID 181 (N): HA 4.488 4.488 4.432 0.056 RESID 181 (N): CA 54.562 54.562 54.731 -0.169 RESID 181 (N): CB 37.584 37.584 37.007 0.577 RESID 181 (N): H 8.698 8.698 8.735 -0.037 RESID 182 (S): N 112.170 112.170 113.273 -1.103 RESID 182 (S): HA 4.150 4.150 4.522 -0.372 RESID 182 (S): CA 59.491 59.491 58.340 1.151 RESID 182 (S): CB 63.872 63.872 63.103 0.769 RESID 182 (S): H 7.754 7.754 7.813 -0.059 RESID 183 (C): N 124.382 124.382 119.693 4.689 RESID 183 (C): HA 5.252 5.252 5.248 0.004 RESID 183 (C): CA 59.217 59.217 57.770 1.447 RESID 183 (C): CB 28.548 28.548 30.380 -1.831 RESID 183 (C): H 8.115 8.115 7.468 0.647 RESID 184 (D): N 130.284 130.284 124.042 6.242 RESID 184 (D): HA 4.894 4.894 4.831 0.063 RESID 184 (D): CA 52.371 52.371 53.228 -0.857 RESID 184 (D): CB 40.322 40.322 41.525 -1.203 RESID 184 (D): H 8.748 8.748 8.802 -0.054 RESID 185 (G): N 113.783 113.783 110.399 3.384 RESID 185 (G): CA 45.799 45.799 46.779 -0.980 RESID 185 (G): H 8.727 8.727 8.673 0.054 RESID 186 (E): N 120.957 120.957 122.183 -1.226 RESID 186 (E): HA 4.417 4.417 4.484 -0.067 RESID 186 (E): CA 58.122 58.122 58.123 -0.001 RESID 186 (E): CB 31.834 31.834 31.242 0.592 RESID 186 (E): H 8.075 8.075 8.392 -0.317 RESID 187 (T): N 111.439 111.439 106.525 4.914 RESID 187 (T): HA 5.408 5.408 4.970 0.438 RESID 187 (T): CA 59.765 59.765 59.727 0.037 RESID 187 (T): CB 74.004 74.004 72.113 1.891 RESID 187 (T): H 8.859 8.859 7.591 1.268 RESID 188 (D): N 117.200 117.200 120.476 -3.276 RESID 188 (D): HA 4.929 4.929 5.247 -0.318 RESID 188 (D): CA 53.740 53.740 53.608 0.132 RESID 188 (D): CB 47.442 47.442 45.275 2.167 RESID 188 (D): H 8.265 8.265 9.036 -0.771 RESID 189 (Q): N 114.492 114.492 118.240 -3.748 RESID 189 (Q): HA 5.647 5.647 5.581 0.066 RESID 189 (Q): CA 54.288 54.288 54.854 -0.566 RESID 189 (Q): CB 32.381 32.381 32.682 -0.301 RESID 189 (Q): H 8.130 8.130 8.796 -0.666 RESID 190 (F): N 118.210 118.210 123.055 -4.845 RESID 190 (F): HA 5.087 5.087 5.436 -0.349 RESID 190 (F): CA 55.931 55.931 55.735 0.196 RESID 190 (F): CB 44.156 44.156 43.395 0.761 RESID 190 (F): H 9.135 9.135 9.580 -0.445 RESID 191 (S): N 117.213 117.213 115.559 1.654 RESID 191 (S): HA 5.711 5.711 5.996 -0.285 RESID 191 (S): CA 56.205 56.205 56.633 -0.428 RESID 191 (S): CB 67.158 67.158 66.420 0.738 RESID 191 (S): H 10.154 10.154 9.250 0.904 RESID 192 (F): N 116.627 116.627 119.355 -2.728 RESID 192 (F): HA 5.079 5.079 5.038 0.041 RESID 192 (F): CA 56.205 56.205 55.633 0.572 RESID 192 (F): CB 41.418 41.418 42.053 -0.635 RESID 192 (F): H 8.370 8.370 8.880 -0.510 RESID 193 (K): N 120.052 120.052 124.175 -4.123 RESID 193 (K): HA 4.993 4.993 4.691 0.302 RESID 193 (K): CA 54.836 54.836 54.679 0.157 RESID 193 (K): CB 36.215 36.215 34.199 2.016 RESID 193 (K): H 8.258 8.258 8.363 -0.105 RESID 194 (I): N 122.112 122.112 124.753 -2.641 RESID 194 (I): HA 4.297 4.297 4.405 -0.108 RESID 194 (I): CA 60.312 60.312 59.336 0.976 RESID 194 (I): CB 42.787 42.787 40.272 2.515 RESID 194 (I): H 8.506 8.506 8.056 0.450 RESID 195 (S): N 120.869 120.869 116.482 4.387 RESID 195 (S): HA 5.037 5.037 4.498 0.539 RESID 195 (S): CA 57.026 57.026 58.673 -1.647 RESID 195 (S): CB 65.241 65.241 63.679 1.562 RESID 195 (S): H 8.476 8.476 8.431 0.045 RESID 196 (L): N 124.651 124.651 116.642 8.009 RESID 196 (L): HA 4.727 4.727 4.345 0.382 RESID 196 (L): CA 54.014 54.014 55.090 -1.076 RESID 196 (L): CB 43.608 43.608 42.336 1.272 RESID 196 (L): H 8.235 8.235 8.266 -0.031 RESID 197 (V): N 118.330 118.330 110.955 7.375 RESID 197 (V): HA 4.678 4.678 4.553 0.125 RESID 197 (V): CA 58.396 58.396 57.861 0.535 RESID 197 (V): CB 32.107 32.107 32.722 -0.615 RESID 197 (V): H 8.085 8.085 7.538 0.547 RESID 198 (P): HA 4.574 4.574 4.732 -0.158 RESID 198 (P): CA 62.503 62.503 65.511 -3.008 RESID 198 (P): CB 32.381 32.381 29.971 2.410 RESID 199 (P): HA 4.463 4.463 4.094 0.369 RESID 199 (P): CA 63.872 63.872 64.674 -0.802 RESID 199 (P): CB 33.203 33.203 31.431 1.772 RESID 200 (Y): N 123.827 123.827 115.680 8.147 RESID 200 (Y): HA 4.307 4.307 4.675 -0.368 RESID 200 (Y): CA 58.669 58.669 58.393 0.276 RESID 200 (Y): CB 38.406 38.406 39.661 -1.255 RESID 200 (Y): H 8.639 8.639 7.818 0.821 RESID 201 (Q): N 119.372 119.372 119.600 -0.228 RESID 201 (Q): HA 3.944 3.944 4.670 -0.726 RESID 201 (Q): CA 54.836 54.836 54.201 0.635 RESID 201 (Q): CB 28.000 28.000 30.854 -2.854 RESID 201 (Q): H 7.122 7.122 8.234 -1.112 RESID 202 (K): N 123.738 123.738 125.530 -1.792 RESID 202 (K): HA 4.135 4.135 4.529 -0.394 RESID 202 (K): CA 55.110 55.110 55.290 -0.180 RESID 202 (K): CB 34.298 34.298 31.830 2.468 RESID 202 (K): H 7.218 7.218 8.729 -1.511 RESID 203 (D): N 122.644 122.644 122.700 -0.056 RESID 203 (D): HA 4.422 4.422 4.485 -0.063 RESID 203 (D): CA 56.205 56.205 55.770 0.435 RESID 203 (D): CB 41.692 41.692 41.785 -0.093 RESID 203 (D): H 8.812 8.812 8.321 0.491 RESID 204 (G): N 114.956 114.956 106.740 8.216 RESID 204 (G): CA 45.525 45.525 44.369 1.156 RESID 204 (G): H 9.092 9.092 7.657 1.435 RESID 205 (S): N 117.200 117.200 119.447 -2.247 RESID 205 (S): HA 4.463 4.463 4.282 0.181 RESID 205 (S): CA 59.765 59.765 60.344 -0.579 RESID 205 (S): CB 64.146 64.146 64.065 0.081 RESID 205 (S): H 7.865 7.865 8.379 -0.514 RESID 206 (K): N 122.239 122.239 117.435 4.804 RESID 206 (K): HA 5.315 5.315 4.112 1.203 RESID 206 (K): CA 55.110 55.110 56.486 -1.376 RESID 206 (K): CB 35.393 35.393 29.245 6.148 RESID 206 (K): H 8.603 8.603 7.885 0.718 RESID 207 (V): N 121.460 121.460 119.973 1.487 RESID 207 (V): HA 4.541 4.541 3.964 0.577 RESID 207 (V): CA 60.586 60.586 61.935 -1.349 RESID 207 (V): CB 35.120 35.120 32.819 2.301 RESID 207 (V): H 8.955 8.955 7.660 1.295 RESID 208 (E): N 124.434 124.434 130.037 -5.603 RESID 208 (E): HA 5.900 5.900 5.030 0.870 RESID 208 (E): CA 54.288 54.288 54.611 -0.324 RESID 208 (E): CB 35.120 35.120 30.778 4.342 RESID 208 (E): H 8.220 8.220 8.148 0.072 RESID 209 (F): N 115.263 115.263 122.219 -6.956 RESID 209 (F): HA 6.474 6.474 5.787 0.687 RESID 209 (F): CA 56.205 56.205 55.591 0.614 RESID 209 (F): CB 42.513 42.513 42.284 0.229 RESID 209 (F): H 9.581 9.581 7.890 1.691 RESID 210 (C): N 115.055 115.055 118.074 -3.019 RESID 210 (C): HA 5.133 5.133 5.074 0.059 RESID 210 (C): CA 55.931 55.931 57.102 -1.171 RESID 210 (C): CB 30.738 30.738 32.742 -2.004 RESID 210 (C): H 9.632 9.632 9.437 0.195 RESID 211 (I): N 120.292 120.292 122.808 -2.516 RESID 211 (I): HA 4.826 4.826 4.665 0.161 RESID 211 (I): CA 60.860 60.860 60.566 0.294 RESID 211 (I): CB 41.418 41.418 39.220 2.198 RESID 211 (I): H 9.042 9.042 8.646 0.396 RESID 212 (R): N 128.279 128.279 128.694 -0.415 RESID 212 (R): HA 4.210 4.210 3.743 0.467 RESID 212 (R): CA 54.562 54.562 54.450 0.112 RESID 212 (R): CB 32.929 32.929 30.079 2.850 RESID 212 (R): H 9.115 9.115 9.091 0.024 RESID 213 (Y): N 129.561 129.561 130.470 -0.909 RESID 213 (Y): HA 5.469 5.469 5.406 0.063 RESID 213 (Y): CA 52.645 52.645 54.667 -2.022 RESID 213 (Y): CB 39.501 39.501 38.611 0.890 RESID 213 (Y): H 9.255 9.255 8.958 0.297 RESID 214 (E): N 127.490 127.490 128.781 -1.291 RESID 214 (E): HA 4.528 4.528 4.322 0.206 RESID 214 (E): CA 55.931 55.931 55.917 0.014 RESID 214 (E): CB 30.738 30.738 30.144 0.594 RESID 214 (E): H 9.442 9.442 8.634 0.808 RESID 215 (T): N 112.986 112.986 116.441 -3.455 RESID 215 (T): HA 5.064 5.064 5.260 -0.196 RESID 215 (T): CA 59.765 59.765 58.796 0.969 RESID 215 (T): CB 73.183 73.183 71.751 1.433 RESID 215 (T): H 7.566 7.566 8.450 -0.884 RESID 216 (S): N 113.374 113.374 116.026 -2.652 RESID 216 (S): HA 4.360 4.360 4.393 -0.033 RESID 216 (S): CA 60.039 60.039 61.510 -1.470 RESID 216 (S): CB 62.777 62.777 63.252 -0.475 RESID 216 (S): H 8.069 8.069 8.762 -0.693 RESID 217 (V): N 112.866 112.866 115.588 -2.722 RESID 217 (V): HA 4.534 4.534 4.515 0.019 RESID 217 (V): CA 60.586 60.586 60.848 -0.262 RESID 217 (V): CB 31.286 31.286 31.327 -0.041 RESID 217 (V): H 7.965 7.965 7.226 0.739 RESID 218 (G): N 109.366 109.366 108.564 0.802 RESID 218 (G): CA 44.430 44.430 44.141 0.289 RESID 218 (G): H 6.900 6.900 7.375 -0.475 RESID 219 (T): N 119.025 119.025 117.895 1.130 RESID 219 (T): HA 4.779 4.779 4.954 -0.175 RESID 219 (T): CA 61.682 61.682 62.701 -1.019 RESID 219 (T): CB 69.897 69.897 69.130 0.767 RESID 219 (T): H 8.128 8.128 8.066 0.062 RESID 220 (F): N 127.441 127.441 127.927 -0.486 RESID 220 (F): HA 4.859 4.859 4.715 0.144 RESID 220 (F): CA 56.753 56.753 56.897 -0.144 RESID 220 (F): CB 41.418 41.418 39.831 1.587 RESID 220 (F): H 9.157 9.157 9.297 -0.140 RESID 221 (W): N 123.708 123.708 127.156 -3.448 RESID 221 (W): HA 5.606 5.606 5.178 0.428 RESID 221 (W): CA 55.931 55.931 56.805 -0.874 RESID 221 (W): CB 31.012 31.012 29.853 1.159 RESID 221 (W): H 9.078 9.078 8.624 0.454 RESID 222 (S): N 118.923 118.923 121.308 -2.385 RESID 222 (S): HA 5.132 5.132 4.529 0.603 RESID 222 (S): CA 57.026 57.026 58.203 -1.177 RESID 222 (S): CB 64.968 64.968 62.629 2.339 RESID 222 (S): H 9.642 9.642 8.973 0.669 RESID 223 (N): N 124.936 124.936 123.945 0.991 RESID 223 (N): HA 4.670 4.670 4.847 -0.177 RESID 223 (N): CA 51.550 51.550 51.095 0.455 RESID 223 (N): CB 37.858 37.858 40.693 -2.834 RESID 223 (N): H 9.004 9.004 7.938 1.066 RESID 224 (N): HA 4.190 4.190 4.698 -0.508 RESID 224 (N): CA 52.371 52.371 51.944 0.427 RESID 224 (N): CB 35.667 35.667 40.087 -4.420 RESID 225 (N): N 115.920 115.920 118.236 -2.316 RESID 225 (N): HA 4.327 4.327 4.695 -0.368 RESID 225 (N): CA 54.288 54.288 52.505 1.783 RESID 225 (N): CB 37.310 37.310 37.446 -0.136 RESID 225 (N): H 8.768 8.768 8.692 0.076 RESID 226 (G): N 104.550 104.550 115.248 -10.698 RESID 226 (G): CA 45.251 45.251 45.039 0.212 RESID 226 (G): H 7.444 7.444 8.053 -0.609 RESID 227 (T): N 111.964 111.964 118.429 -6.465 RESID 227 (T): HA 4.298 4.298 4.379 -0.081 RESID 227 (T): CA 61.682 61.682 61.379 0.303 RESID 227 (T): CB 70.444 70.444 69.952 0.492 RESID 227 (T): H 7.176 7.176 7.955 -0.779 RESID 228 (N): HA 4.015 4.015 4.458 -0.443 RESID 228 (N): CA 55.110 55.110 55.745 -0.635 RESID 228 (N): CB 38.406 38.406 40.023 -1.617 RESID 229 (Y): N 119.605 119.605 115.913 3.692 RESID 229 (Y): HA 3.896 3.896 3.844 0.052 RESID 229 (Y): CA 58.669 58.669 56.379 2.290 RESID 229 (Y): CB 37.036 37.036 37.309 -0.274 RESID 229 (Y): H 8.355 8.355 8.793 -0.438 RESID 230 (T): N 118.972 118.972 119.828 -0.856 RESID 230 (T): HA 5.558 5.558 5.318 0.240 RESID 230 (T): CA 62.503 62.503 62.820 -0.317 RESID 230 (T): CB 70.444 70.444 70.039 0.405 RESID 230 (T): H 8.069 8.069 8.830 -0.761 RESID 231 (L): N 125.108 125.108 126.526 -1.418 RESID 231 (L): HA 5.262 5.262 5.129 0.133 RESID 231 (L): CA 53.193 53.193 54.031 -0.837 RESID 231 (L): CB 46.347 46.347 46.176 0.171 RESID 231 (L): H 9.366 9.366 8.484 0.882 RESID 232 (V): N 118.868 118.868 116.865 2.003 RESID 232 (V): HA 4.981 4.981 4.753 0.228 RESID 232 (V): CA 59.491 59.491 59.774 -0.283 RESID 232 (V): CB 35.120 35.120 33.598 1.522 RESID 232 (V): H 9.057 9.057 8.609 0.448 RESID 233 (C): N 127.646 127.646 126.185 1.461 RESID 233 (C): HA 5.037 5.037 4.460 0.577 RESID 233 (C): CA 58.122 58.122 58.092 0.030 RESID 233 (C): CB 27.452 27.452 25.673 1.779 RESID 233 (C): H 8.975 8.975 9.069 -0.094 RESID 234 (Q): N 127.581 127.581 121.863 5.718 RESID 234 (Q): HA 5.188 5.188 4.590 0.598 RESID 234 (Q): CA 54.014 54.014 53.789 0.225 RESID 234 (Q): CB 32.655 32.655 31.788 0.867 RESID 234 (Q): H 9.224 9.224 8.054 1.170 RESID 235 (K): N 124.479 124.479 123.680 0.799 RESID 235 (K): HA 4.030 4.030 4.683 -0.653 RESID 235 (K): CA 56.753 56.753 55.827 0.926 RESID 235 (K): CB 33.203 33.203 33.898 -0.695 RESID 235 (K): H 8.909 8.909 8.409 0.500 RESID 236 (K): N 127.561 127.561 124.027 3.534 RESID 236 (K): HA 4.066 4.066 4.112 -0.046 RESID 236 (K): CA 56.752 56.752 58.086 -1.333 RESID 236 (K): CB 33.395 33.395 32.477 0.918 RESID 236 (K): H 8.419 8.419 8.566 -0.147 N HA C CA CB H RESID 102 (Q): -2.252 -0.079 ----- 0.015 -1.199 -0.349 RESID 103 (T): -1.088 0.277 ----- -0.504 1.093 -0.141 RESID 104 (E): -1.713 -0.048 ----- 0.813 2.166 -0.263 RESID 105 (E): 1.496 0.417 ----- 0.496 2.084 0.705 RESID 106 (Y): -5.155 0.857 ----- -0.062 3.817 0.318 RESID 107 (V): 0.837 0.276 ----- 0.519 0.227 1.319 RESID 108 (L): 0.011 -0.015 ----- -1.116 -0.208 0.313 RESID 109 (S): 0.518 -0.074 ----- -0.950 1.566 0.638 RESID 110 (P): ----- -0.221 ----- -5.660 -1.300 ----- RESID 111 (L): 2.338 -0.011 ----- -1.368 0.320 0.437 RESID 112 (F): -1.816 -0.035 ----- -1.140 -0.137 -0.854 RESID 113 (D): -1.420 0.181 ----- -1.924 2.304 0.171 RESID 114 (L): -1.009 -0.052 ----- 1.789 -3.749 0.365 RESID 115 (P): ----- -0.210 ----- 0.741 0.235 ----- RESID 116 (A): -2.447 -0.048 ----- 0.369 -0.213 -0.082 RESID 117 (S): -1.606 0.062 ----- -1.136 1.716 0.268 RESID 118 (K): 0.966 -0.070 ----- -0.048 -0.682 0.215 RESID 119 (E): -0.633 -0.101 ----- 0.496 -0.566 0.008 RESID 120 (D): 1.706 -0.001 ----- 0.397 0.983 -0.523 RESID 121 (L): -0.704 -0.249 ----- 1.278 -0.677 -0.127 RESID 122 (M): -0.772 0.321 ----- -2.373 -2.612 0.148 RESID 123 (Q): 3.509 0.027 ----- 0.788 -0.009 -0.327 RESID 124 (Q): 1.333 -0.161 ----- 1.928 -0.173 0.202 RESID 125 (L): 0.932 -0.533 ----- 1.733 0.922 0.974 RESID 126 (Q): -2.585 -0.390 ----- 0.999 -0.591 -0.625 RESID 127 (V): -1.959 -0.282 ----- 0.841 0.001 -0.813 RESID 128 (Q): -2.093 -0.286 ----- 3.647 4.167 0.361 RESID 129 (K): -6.703 -0.248 ----- 1.774 -1.218 1.108 RESID 130 (A): 0.158 0.118 ----- 0.615 2.645 0.403 RESID 131 (M): -3.443 -0.916 ----- 0.981 0.592 -0.434 RESID 132 (L): 1.014 -0.376 ----- 0.201 0.252 -1.780 RESID 133 (E): 2.567 -0.076 ----- -0.045 0.324 0.217 RESID 134 (S): -2.620 -0.016 ----- -0.187 -1.090 0.146 RESID 135 (T): -5.148 0.323 ----- -1.998 3.475 -0.225 RESID 136 (E): -6.030 -0.222 ----- -0.132 -0.739 0.456 RESID 137 (Y): 4.368 0.235 ----- 1.520 -0.732 0.193 RESID 138 (V): 3.547 -0.128 ----- 1.129 0.916 -0.777 RESID 139 (P): ----- -0.038 ----- -0.139 1.402 ----- RESID 140 (G): -2.765 ----- ----- 1.031 ----- 0.357 RESID 141 (S): -3.031 0.044 ----- 0.283 0.726 0.043 RESID 142 (T): -1.774 0.097 ----- -1.507 -0.896 0.199 RESID 143 (S): -1.460 0.336 ----- -0.530 -0.057 -0.071 RESID 144 (M): 2.979 -0.042 ----- 0.177 -0.010 0.215 RESID 145 (K): -1.371 -0.039 ----- 0.133 1.319 -0.399 RESID 146 (G): -2.814 ----- ----- 0.060 ----- -0.154 RESID 147 (I): -6.173 -0.305 ----- -0.889 -1.808 0.005 RESID 148 (I): 0.250 -0.228 ----- -0.881 1.508 0.319 RESID 149 (R): -0.557 0.108 ----- -1.091 0.219 -0.405 RESID 150 (V): -5.169 -0.002 ----- -0.654 -0.637 0.032 RESID 151 (L): -2.442 -0.072 ----- 0.754 0.408 0.644 RESID 152 (N): 3.880 -0.059 ----- -0.269 -2.335 0.443 RESID 153 (I): 0.861 -0.274 ----- 0.797 0.495 -0.045 RESID 154 (S): -2.237 -0.138 ----- -1.099 -0.009 -0.205 RESID 155 (F): 0.132 -0.062 ----- 1.077 -1.086 -0.111 RESID 156 (E): -1.265 0.095 ----- 0.965 1.213 -0.185 RESID 157 (K): -0.739 0.322 ----- 1.140 2.827 0.204 RESID 158 (L): -3.742 -0.166 ----- 1.627 3.099 -0.281 RESID 159 (V): -2.379 0.150 ----- -0.573 2.169 0.136 RESID 160 (Y): -5.075 0.376 ----- -1.679 1.856 0.131 RESID 161 (V): -4.511 -0.197 ----- -0.814 1.196 -0.108 RESID 162 (R): 1.754 0.338 ----- -0.066 -1.653 -0.519 RESID 163 (M): 3.013 0.523 ----- 0.029 2.081 0.888 RESID 164 (S): -0.780 0.009 ----- -0.152 -0.524 0.286 RESID 165 (L): 3.196 0.328 ----- -0.483 0.765 0.420 RESID 166 (D): 3.612 0.166 ----- -1.258 -3.162 1.118 RESID 167 (D): -0.800 -0.550 ----- 1.481 -2.261 0.248 RESID 168 (W): -6.037 -0.567 ----- 0.794 -2.068 0.850 RESID 169 (Q): 8.226 -0.268 ----- 1.998 -1.021 -1.145 RESID 170 (T): -0.334 -0.025 ----- 0.397 2.025 2.346 RESID 171 (H): -9.114 -0.101 ----- 1.261 2.113 -0.185 RESID 172 (Y): -3.002 0.174 ----- 1.336 3.694 0.886 RESID 173 (D): 4.024 1.034 ----- -2.469 2.572 -0.098 RESID 174 (I): 3.936 0.059 ----- 0.025 1.722 0.708 RESID 175 (L): -0.865 -0.084 ----- 1.234 0.019 0.110 RESID 176 (A): 1.466 0.351 ----- -0.367 -0.482 0.243 RESID 177 (E): -1.837 0.246 ----- 0.089 1.770 0.589 RESID 178 (Y): 0.469 0.158 ----- 0.616 -0.199 0.412 RESID 179 (V): 2.847 -0.010 ----- 0.016 -0.892 -0.330 RESID 180 (P): ----- -0.002 ----- -0.408 0.923 ----- RESID 181 (N): -2.910 0.056 ----- -0.169 0.577 -0.037 RESID 182 (S): -1.103 -0.372 ----- 1.151 0.769 -0.059 RESID 183 (C): 4.689 0.004 ----- 1.447 -1.831 0.647 RESID 184 (D): 6.242 0.063 ----- -0.857 -1.203 -0.054 RESID 185 (G): 3.384 ----- ----- -0.980 ----- 0.054 RESID 186 (E): -1.226 -0.067 ----- -0.001 0.592 -0.317 RESID 187 (T): 4.914 0.438 ----- 0.037 1.891 1.268 RESID 188 (D): -3.276 -0.318 ----- 0.132 2.167 -0.771 RESID 189 (Q): -3.748 0.066 ----- -0.566 -0.301 -0.666 RESID 190 (F): -4.845 -0.349 ----- 0.196 0.761 -0.445 RESID 191 (S): 1.654 -0.285 ----- -0.428 0.738 0.904 RESID 192 (F): -2.728 0.041 ----- 0.572 -0.635 -0.510 RESID 193 (K): -4.123 0.302 ----- 0.157 2.016 -0.105 RESID 194 (I): -2.641 -0.108 ----- 0.976 2.515 0.450 RESID 195 (S): 4.387 0.539 ----- -1.647 1.562 0.045 RESID 196 (L): 8.009 0.382 ----- -1.076 1.272 -0.031 RESID 197 (V): 7.375 0.125 ----- 0.535 -0.615 0.547 RESID 198 (P): ----- -0.158 ----- -3.008 2.410 ----- RESID 199 (P): ----- 0.369 ----- -0.802 1.772 ----- RESID 200 (Y): 8.147 -0.368 ----- 0.276 -1.255 0.821 RESID 201 (Q): -0.228 -0.726 ----- 0.635 -2.854 -1.112 RESID 202 (K): -1.792 -0.394 ----- -0.180 2.468 -1.511 RESID 203 (D): -0.056 -0.063 ----- 0.435 -0.093 0.491 RESID 204 (G): 8.216 ----- ----- 1.156 ----- 1.435 RESID 205 (S): -2.247 0.181 ----- -0.579 0.081 -0.514 RESID 206 (K): 4.804 1.203 ----- -1.376 6.148 0.718 RESID 207 (V): 1.487 0.577 ----- -1.349 2.301 1.295 RESID 208 (E): -5.603 0.870 ----- -0.324 4.342 0.072 RESID 209 (F): -6.956 0.687 ----- 0.614 0.229 1.691 RESID 210 (C): -3.019 0.059 ----- -1.171 -2.004 0.195 RESID 211 (I): -2.516 0.161 ----- 0.294 2.198 0.396 RESID 212 (R): -0.415 0.467 ----- 0.112 2.850 0.024 RESID 213 (Y): -0.909 0.063 ----- -2.022 0.890 0.297 RESID 214 (E): -1.291 0.206 ----- 0.014 0.594 0.808 RESID 215 (T): -3.455 -0.196 ----- 0.969 1.433 -0.884 RESID 216 (S): -2.652 -0.033 ----- -1.470 -0.475 -0.693 RESID 217 (V): -2.722 0.019 ----- -0.262 -0.041 0.739 RESID 218 (G): 0.802 ----- ----- 0.289 ----- -0.475 RESID 219 (T): 1.130 -0.175 ----- -1.019 0.767 0.062 RESID 220 (F): -0.486 0.144 ----- -0.144 1.587 -0.140 RESID 221 (W): -3.448 0.428 ----- -0.874 1.159 0.454 RESID 222 (S): -2.385 0.603 ----- -1.177 2.339 0.669 RESID 223 (N): 0.991 -0.177 ----- 0.455 -2.834 1.066 RESID 224 (N): ----- -0.508 ----- 0.427 -4.420 ----- RESID 225 (N): -2.316 -0.368 ----- 1.783 -0.136 0.076 RESID 226 (G): -10.698 ----- ----- 0.212 ----- -0.609 RESID 227 (T): -6.465 -0.081 ----- 0.303 0.492 -0.779 RESID 228 (N): ----- -0.443 ----- -0.635 -1.617 ----- RESID 229 (Y): 3.692 0.052 ----- 2.290 -0.274 -0.438 RESID 230 (T): -0.856 0.240 ----- -0.317 0.405 -0.761 RESID 231 (L): -1.418 0.133 ----- -0.837 0.171 0.882 RESID 232 (V): 2.003 0.228 ----- -0.283 1.522 0.448 RESID 233 (C): 1.461 0.577 ----- 0.030 1.779 -0.094 RESID 234 (Q): 5.718 0.598 ----- 0.225 0.867 1.170 RESID 235 (K): 0.799 -0.653 ----- 0.926 -0.695 0.500 RESID 236 (K): 3.534 -0.046 ----- -1.333 0.918 -0.147 DATA CS_STAT_INFO N RMS: 3.561 ppm Count: 127 Average Difference: 0.477 +/- 3.543 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 130 Average Difference: -0.029 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 136 Average Difference: 0.013 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.762 ppm Count: 130 Average Difference: -0.501 +/- 1.696 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 127 Average Difference: -0.128 +/- 0.631 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.639 -0.234 RESID 101 (M): CA 55.657 55.657 54.631 1.026 RESID 101 (M): CB 32.655 32.655 32.030 0.625 RESID 102 (Q): N 122.307 122.307 121.900 0.407 RESID 102 (Q): HA 4.371 4.371 4.656 -0.285 RESID 102 (Q): CA 55.931 55.931 54.626 1.305 RESID 102 (Q): CB 29.369 29.369 30.949 -1.580 RESID 102 (Q): H 8.489 8.489 8.275 0.214 RESID 103 (T): N 116.150 116.150 117.593 -1.443 RESID 103 (T): HA 4.296 4.296 4.344 -0.048 RESID 103 (T): CA 61.955 61.955 62.925 -0.970 RESID 103 (T): CB 69.897 69.897 69.295 0.602 RESID 103 (T): H 8.182 8.182 9.137 -0.955 RESID 104 (E): N 123.445 123.445 127.713 -4.268 RESID 104 (E): HA 4.281 4.281 4.341 -0.060 RESID 104 (E): CA 56.205 56.205 56.263 -0.058 RESID 104 (E): CB 30.464 30.464 28.708 1.756 RESID 104 (E): H 8.423 8.423 8.776 -0.353 RESID 105 (E): N 122.562 122.562 119.893 2.669 RESID 105 (E): HA 4.351 4.351 4.372 -0.021 RESID 105 (E): CA 55.931 55.931 55.174 0.757 RESID 105 (E): CB 32.107 32.107 31.843 0.264 RESID 105 (E): H 8.340 8.340 7.683 0.657 RESID 106 (Y): N 120.557 120.557 121.354 -0.797 RESID 106 (Y): HA 5.020 5.020 4.067 0.953 RESID 106 (Y): CA 57.300 57.300 58.645 -1.345 RESID 106 (Y): CB 41.692 41.692 36.145 5.547 RESID 106 (Y): H 8.287 8.287 8.919 -0.632 RESID 107 (V): N 117.827 117.827 114.695 3.132 RESID 107 (V): HA 4.613 4.613 4.725 -0.112 RESID 107 (V): CA 59.491 59.491 59.156 0.335 RESID 107 (V): CB 35.393 35.393 35.493 -0.100 RESID 107 (V): H 9.187 9.187 7.751 1.436 RESID 108 (L): N 122.337 122.337 123.659 -1.322 RESID 108 (L): HA 5.007 5.007 5.536 -0.529 RESID 108 (L): CA 53.193 53.193 53.043 0.150 RESID 108 (L): CB 43.882 43.882 45.173 -1.291 RESID 108 (L): H 8.287 8.287 8.655 -0.368 RESID 109 (S): N 118.013 118.013 119.058 -1.045 RESID 109 (S): HA 4.851 4.851 4.847 0.004 RESID 109 (S): CA 54.562 54.562 55.318 -0.756 RESID 109 (S): CB 64.420 64.420 63.871 0.549 RESID 109 (S): H 8.974 8.974 8.820 0.154 RESID 110 (P): HA 4.643 4.643 4.766 -0.123 RESID 110 (P): CA 55.902 55.902 61.559 -5.657 RESID 110 (P): CB 30.672 30.672 32.642 -1.970 RESID 111 (L): N 122.242 122.242 119.157 3.085 RESID 111 (L): HA 4.664 4.664 4.775 -0.111 RESID 111 (L): CA 53.193 53.193 54.634 -1.441 RESID 111 (L): CB 40.870 40.870 41.147 -0.277 RESID 111 (L): H 8.460 8.460 8.009 0.451 RESID 112 (F): N 114.591 114.591 115.646 -1.055 RESID 112 (F): HA 4.976 4.976 4.830 0.146 RESID 112 (F): CA 54.288 54.288 55.475 -1.187 RESID 112 (F): CB 40.596 40.596 41.135 -0.539 RESID 112 (F): H 6.530 6.530 7.002 -0.472 RESID 113 (D): N 120.637 120.637 120.740 -0.103 RESID 113 (D): HA 4.982 4.982 4.959 0.023 RESID 113 (D): CA 52.919 52.919 54.152 -1.233 RESID 113 (D): CB 43.335 43.335 43.062 0.273 RESID 113 (D): H 8.851 8.851 8.674 0.177 RESID 114 (L): N 122.704 122.704 120.282 2.422 RESID 114 (L): HA 4.831 4.831 4.950 -0.119 RESID 114 (L): CA 52.919 52.919 51.378 1.541 RESID 114 (L): CB 41.144 41.144 45.502 -4.358 RESID 114 (L): H 8.588 8.588 8.364 0.224 RESID 115 (P): HA 4.447 4.447 4.785 -0.338 RESID 115 (P): CA 63.598 63.598 63.023 0.576 RESID 115 (P): CB 31.560 31.560 31.568 -0.008 RESID 116 (A): N 126.266 126.266 128.525 -2.259 RESID 116 (A): HA 4.224 4.224 4.488 -0.264 RESID 116 (A): CA 53.740 53.740 52.438 1.302 RESID 116 (A): CB 19.511 19.511 20.846 -1.335 RESID 116 (A): H 9.280 9.280 9.511 -0.231 RESID 117 (S): N 108.944 108.944 110.963 -2.019 RESID 117 (S): HA 4.727 4.727 4.650 0.077 RESID 117 (S): CA 56.205 56.205 57.106 -0.901 RESID 117 (S): CB 66.611 66.611 65.739 0.872 RESID 117 (S): H 7.564 7.564 7.604 -0.040 RESID 118 (K): N 123.715 123.715 122.644 1.071 RESID 118 (K): HA 4.020 4.020 4.033 -0.013 RESID 118 (K): CA 59.217 59.217 59.438 -0.221 RESID 118 (K): CB 31.560 31.560 32.095 -0.535 RESID 118 (K): H 9.075 9.075 8.767 0.308 RESID 119 (E): N 119.273 119.273 119.997 -0.724 RESID 119 (E): HA 3.936 3.936 4.067 -0.131 RESID 119 (E): CA 60.586 60.586 59.920 0.666 RESID 119 (E): CB 28.821 28.821 29.417 -0.596 RESID 119 (E): H 8.670 8.670 8.623 0.047 RESID 120 (D): N 120.773 120.773 119.454 1.319 RESID 120 (D): HA 4.418 4.418 4.417 0.001 RESID 120 (D): CA 57.300 57.300 56.916 0.384 RESID 120 (D): CB 41.418 41.418 40.436 0.982 RESID 120 (D): H 7.834 7.834 8.274 -0.440 RESID 121 (L): N 120.542 120.542 120.902 -0.360 RESID 121 (L): HA 3.853 3.853 4.111 -0.258 RESID 121 (L): CA 58.943 58.943 57.698 1.245 RESID 121 (L): CB 41.418 41.418 42.135 -0.717 RESID 121 (L): H 7.891 7.891 8.203 -0.312 RESID 122 (M): N 115.657 115.657 117.077 -1.420 RESID 122 (M): HA 4.259 4.259 4.069 0.190 RESID 122 (M): CA 56.753 56.753 57.469 -0.716 RESID 122 (M): CB 29.917 29.917 31.423 -1.506 RESID 122 (M): H 8.551 8.551 8.337 0.214 RESID 123 (Q): N 119.199 119.199 118.232 0.967 RESID 123 (Q): HA 4.080 4.080 4.051 0.029 RESID 123 (Q): CA 59.217 59.217 58.424 0.793 RESID 123 (Q): CB 28.274 28.274 27.705 0.569 RESID 123 (Q): H 7.942 7.942 8.456 -0.514 RESID 124 (Q): N 118.714 118.714 116.807 1.907 RESID 124 (Q): HA 4.203 4.203 4.316 -0.113 RESID 124 (Q): CA 58.943 58.943 56.757 2.186 RESID 124 (Q): CB 29.095 29.095 29.479 -0.384 RESID 124 (Q): H 7.905 7.905 7.710 0.195 RESID 125 (L): N 122.726 122.726 121.903 0.823 RESID 125 (L): HA 3.659 3.659 4.130 -0.471 RESID 125 (L): CA 57.574 57.574 56.672 0.902 RESID 125 (L): CB 42.513 42.513 41.647 0.866 RESID 125 (L): H 9.034 9.034 8.149 0.885 RESID 126 (Q): N 114.405 114.405 116.653 -2.248 RESID 126 (Q): HA 3.841 3.841 4.174 -0.333 RESID 126 (Q): CA 58.396 58.396 57.425 0.971 RESID 126 (Q): CB 28.000 28.000 28.761 -0.761 RESID 126 (Q): H 7.437 7.437 7.849 -0.412 RESID 127 (V): N 115.174 115.174 116.335 -1.161 RESID 127 (V): HA 3.960 3.960 4.119 -0.159 RESID 127 (V): CA 64.146 64.146 63.456 0.690 RESID 127 (V): CB 33.203 33.203 33.377 -0.174 RESID 127 (V): H 7.056 7.056 7.800 -0.744 RESID 128 (Q): N 116.167 116.167 117.216 -1.049 RESID 128 (Q): HA 4.355 4.355 4.707 -0.352 RESID 128 (Q): CA 57.574 57.574 53.994 3.580 RESID 128 (Q): CB 30.738 30.738 27.044 3.694 RESID 128 (Q): H 8.323 8.323 8.092 0.231 RESID 129 (K): N 113.827 113.827 118.499 -4.672 RESID 129 (K): HA 3.646 3.646 3.975 -0.329 RESID 129 (K): CA 60.586 60.586 58.740 1.846 RESID 129 (K): CB 30.191 30.191 31.197 -1.006 RESID 129 (K): H 8.621 8.621 7.655 0.966 RESID 130 (A): N 120.394 120.394 120.758 -0.364 RESID 130 (A): HA 4.976 4.976 4.522 0.454 RESID 130 (A): CA 51.002 51.002 50.449 0.553 RESID 130 (A): CB 22.249 22.249 19.782 2.467 RESID 130 (A): H 7.891 7.891 7.572 0.319 RESID 131 (M): N 117.794 117.794 121.200 -3.406 RESID 131 (M): HA 4.578 4.578 5.199 -0.621 RESID 131 (M): CA 54.836 54.836 53.181 1.655 RESID 131 (M): CB 38.132 38.132 36.856 1.276 RESID 131 (M): H 8.715 8.715 8.662 0.053 RESID 132 (L): N 123.183 123.183 121.134 2.049 RESID 132 (L): HA 4.171 4.171 4.498 -0.327 RESID 132 (L): CA 55.931 55.931 55.282 0.649 RESID 132 (L): CB 43.335 43.335 43.467 -0.132 RESID 132 (L): H 6.916 6.916 8.575 -1.659 RESID 133 (E): N 128.994 128.994 125.209 3.785 RESID 133 (E): HA 4.395 4.395 4.590 -0.195 RESID 133 (E): CA 57.026 57.026 56.697 0.329 RESID 133 (E): CB 32.381 32.381 32.866 -0.485 RESID 133 (E): H 9.586 9.586 9.087 0.499 RESID 134 (S): N 110.557 110.557 111.818 -1.261 RESID 134 (S): HA 4.768 4.768 4.861 -0.093 RESID 134 (S): CA 57.300 57.300 57.393 -0.093 RESID 134 (S): CB 65.241 65.241 64.629 0.612 RESID 134 (S): H 7.782 7.782 7.650 0.132 RESID 135 (T): N 110.147 110.147 113.513 -3.366 RESID 135 (T): HA 5.054 5.054 4.690 0.364 RESID 135 (T): CA 59.217 59.217 61.821 -2.604 RESID 135 (T): CB 72.909 72.909 71.760 1.149 RESID 135 (T): H 8.304 8.304 8.459 -0.155 RESID 136 (E): N 120.953 120.953 124.880 -3.927 RESID 136 (E): HA 4.524 4.524 5.260 -0.736 RESID 136 (E): CA 55.110 55.110 55.148 -0.038 RESID 136 (E): CB 33.203 33.203 34.670 -1.467 RESID 136 (E): H 8.648 8.648 8.348 0.300 RESID 137 (Y): N 126.389 126.389 121.353 5.036 RESID 137 (Y): HA 4.706 4.706 4.592 0.114 RESID 137 (Y): CA 57.848 57.848 57.737 0.111 RESID 137 (Y): CB 38.406 38.406 39.753 -1.347 RESID 137 (Y): H 8.889 8.889 8.501 0.388 RESID 138 (V): N 127.128 127.128 122.852 4.276 RESID 138 (V): HA 4.273 4.273 4.593 -0.320 RESID 138 (V): CA 60.586 60.586 58.441 2.145 RESID 138 (V): CB 32.655 32.655 32.941 -0.286 RESID 138 (V): H 7.828 7.828 8.420 -0.592 RESID 139 (P): HA 4.410 4.410 4.387 0.023 RESID 139 (P): CA 63.872 63.872 63.147 0.725 RESID 139 (P): CB 32.107 32.107 31.044 1.063 RESID 140 (G): N 111.669 111.669 114.815 -3.146 RESID 140 (G): CA 46.073 46.073 45.014 1.059 RESID 140 (G): H 8.869 8.869 8.748 0.121 RESID 141 (S): N 113.461 113.461 118.234 -4.773 RESID 141 (S): HA 4.854 4.854 4.443 0.411 RESID 141 (S): CA 57.300 57.300 57.784 -0.484 RESID 141 (S): CB 65.789 65.789 63.837 1.952 RESID 141 (S): H 7.852 7.852 7.927 -0.075 RESID 142 (T): N 117.213 117.213 121.518 -4.305 RESID 142 (T): HA 4.424 4.424 3.449 0.975 RESID 142 (T): CA 60.586 60.586 62.058 -1.472 RESID 142 (T): CB 66.884 66.884 67.010 -0.126 RESID 142 (T): H 8.722 8.722 8.373 0.349 RESID 143 (S): N 114.963 114.963 114.871 0.092 RESID 143 (S): HA 5.512 5.512 4.970 0.542 RESID 143 (S): CA 56.753 56.753 56.689 0.064 RESID 143 (S): CB 66.337 66.337 65.889 0.448 RESID 143 (S): H 7.856 7.856 7.924 -0.068 RESID 144 (M): N 123.663 123.663 120.082 3.581 RESID 144 (M): HA 4.811 4.811 4.886 -0.075 RESID 144 (M): CA 54.014 54.014 53.980 0.035 RESID 144 (M): CB 37.036 37.036 36.889 0.146 RESID 144 (M): H 9.000 9.000 8.598 0.402 RESID 145 (K): N 125.649 125.649 127.214 -1.565 RESID 145 (K): HA 4.735 4.735 5.044 -0.309 RESID 145 (K): CA 54.288 54.288 53.970 0.318 RESID 145 (K): CB 34.846 34.846 35.054 -0.208 RESID 145 (K): H 8.782 8.782 9.009 -0.227 RESID 146 (G): N 111.190 111.190 113.001 -1.811 RESID 146 (G): CA 43.882 43.882 43.323 0.559 RESID 146 (G): H 7.960 7.960 7.981 -0.021 RESID 147 (I): N 119.909 119.909 123.447 -3.538 RESID 147 (I): HA 4.841 4.841 5.063 -0.222 RESID 147 (I): CA 58.396 58.396 59.319 -0.923 RESID 147 (I): CB 38.132 38.132 39.836 -1.704 RESID 147 (I): H 8.070 8.070 7.893 0.177 RESID 148 (I): N 129.024 129.024 128.587 0.437 RESID 148 (I): HA 4.521 4.521 4.630 -0.109 RESID 148 (I): CA 59.217 59.217 60.532 -1.315 RESID 148 (I): CB 41.965 41.965 40.332 1.633 RESID 148 (I): H 9.848 9.848 9.349 0.499 RESID 149 (R): N 128.476 128.476 128.168 0.308 RESID 149 (R): HA 5.242 5.242 5.182 0.060 RESID 149 (R): CA 53.193 53.193 53.810 -0.617 RESID 149 (R): CB 31.286 31.286 31.990 -0.704 RESID 149 (R): H 8.847 8.847 9.255 -0.408 RESID 150 (V): N 117.388 117.388 121.778 -4.390 RESID 150 (V): HA 5.157 5.157 5.172 -0.015 RESID 150 (V): CA 57.574 57.574 58.253 -0.679 RESID 150 (V): CB 34.024 34.024 34.396 -0.372 RESID 150 (V): H 8.866 8.866 8.634 0.232 RESID 151 (L): N 121.468 121.468 122.634 -1.166 RESID 151 (L): HA 4.420 4.420 4.621 -0.201 RESID 151 (L): CA 54.288 54.288 53.312 0.976 RESID 151 (L): CB 44.430 44.430 44.456 -0.027 RESID 151 (L): H 8.405 8.405 7.892 0.513 RESID 152 (N): N 127.400 127.400 123.163 4.237 RESID 152 (N): HA 4.682 4.682 4.687 -0.005 RESID 152 (N): CA 53.467 53.467 53.451 0.016 RESID 152 (N): CB 35.941 35.941 38.044 -2.103 RESID 152 (N): H 9.019 9.019 8.736 0.283 RESID 153 (I): N 119.199 119.199 118.798 0.401 RESID 153 (I): HA 4.302 4.302 4.455 -0.153 RESID 153 (I): CA 61.408 61.408 60.525 0.883 RESID 153 (I): CB 39.227 39.227 39.116 0.111 RESID 153 (I): H 7.922 7.922 7.665 0.257 RESID 154 (S): N 112.583 112.583 115.787 -3.204 RESID 154 (S): HA 4.535 4.535 4.618 -0.083 RESID 154 (S): CA 57.026 57.026 57.500 -0.474 RESID 154 (S): CB 65.515 65.515 66.040 -0.525 RESID 154 (S): H 7.393 7.393 7.772 -0.379 RESID 155 (F): N 123.790 123.790 120.593 3.197 RESID 155 (F): HA 4.422 4.422 4.404 0.018 RESID 155 (F): CA 60.312 60.312 59.147 1.165 RESID 155 (F): CB 38.953 38.953 38.620 0.333 RESID 155 (F): H 8.744 8.744 7.955 0.789 RESID 156 (E): N 119.425 119.425 122.145 -2.720 RESID 156 (E): HA 4.279 4.279 4.444 -0.165 RESID 156 (E): CA 56.479 56.479 55.878 0.601 RESID 156 (E): CB 29.917 29.917 27.761 2.156 RESID 156 (E): H 8.365 8.365 8.062 0.303 RESID 157 (K): N 122.539 122.539 122.385 0.154 RESID 157 (K): HA 4.912 4.912 4.700 0.212 RESID 157 (K): CA 55.657 55.657 54.766 0.891 RESID 157 (K): CB 37.036 37.036 34.061 2.975 RESID 157 (K): H 8.172 8.172 8.035 0.137 RESID 158 (L): N 122.891 122.891 127.675 -4.784 RESID 158 (L): HA 4.380 4.380 4.647 -0.267 RESID 158 (L): CA 54.836 54.836 53.786 1.050 RESID 158 (L): CB 46.347 46.347 44.638 1.709 RESID 158 (L): H 8.542 8.542 8.970 -0.428 RESID 159 (V): N 123.985 123.985 125.555 -1.570 RESID 159 (V): HA 4.426 4.426 4.317 0.109 RESID 159 (V): CA 61.134 61.134 61.755 -0.621 RESID 159 (V): CB 33.477 33.477 31.281 2.196 RESID 159 (V): H 8.722 8.722 8.575 0.147 RESID 160 (Y): N 123.086 123.086 127.745 -4.659 RESID 160 (Y): HA 5.334 5.334 5.235 0.099 RESID 160 (Y): CA 55.383 55.383 56.928 -1.544 RESID 160 (Y): CB 42.239 42.239 42.197 0.042 RESID 160 (Y): H 9.036 9.036 9.243 -0.207 RESID 161 (V): N 121.753 121.753 122.135 -0.382 RESID 161 (V): HA 4.394 4.394 4.926 -0.532 RESID 161 (V): CA 61.408 61.408 61.078 0.330 RESID 161 (V): CB 32.929 32.929 33.898 -0.969 RESID 161 (V): H 9.291 9.291 9.357 -0.066 RESID 162 (R): N 129.832 129.832 127.478 2.354 RESID 162 (R): HA 5.475 5.475 5.188 0.287 RESID 162 (R): CA 55.110 55.110 55.355 -0.245 RESID 162 (R): CB 31.286 31.286 33.121 -1.835 RESID 162 (R): H 8.857 8.857 9.546 -0.689 RESID 163 (M): N 125.116 125.116 123.033 2.083 RESID 163 (M): HA 5.978 5.978 5.597 0.381 RESID 163 (M): CA 53.193 53.193 53.995 -0.802 RESID 163 (M): CB 38.406 38.406 35.926 2.480 RESID 163 (M): H 9.483 9.483 8.788 0.695 RESID 164 (S): N 112.107 112.107 114.234 -2.127 RESID 164 (S): HA 4.554 4.554 4.473 0.081 RESID 164 (S): CA 57.026 57.026 57.401 -0.375 RESID 164 (S): CB 64.146 64.146 64.633 -0.487 RESID 164 (S): H 8.636 8.636 8.659 -0.023 RESID 165 (L): N 128.731 128.731 120.120 8.611 RESID 165 (L): HA 4.874 4.874 4.899 -0.025 RESID 165 (L): CA 54.288 54.288 54.054 0.234 RESID 165 (L): CB 42.513 42.513 41.722 0.791 RESID 165 (L): H 9.082 9.082 8.432 0.650 RESID 166 (D): N 121.872 121.872 121.608 0.264 RESID 166 (D): HA 4.750 4.750 4.718 0.032 RESID 166 (D): CA 52.097 52.097 53.172 -1.075 RESID 166 (D): CB 40.049 40.049 42.331 -2.283 RESID 166 (D): H 8.276 8.276 7.353 0.923 RESID 167 (D): N 118.123 118.123 119.020 -0.897 RESID 167 (D): HA 4.136 4.136 4.645 -0.509 RESID 167 (D): CA 56.205 56.205 54.862 1.343 RESID 167 (D): CB 38.679 38.679 40.743 -2.064 RESID 167 (D): H 8.908 8.908 8.544 0.364 RESID 168 (W): N 108.312 108.312 115.157 -6.845 RESID 168 (W): HA 3.802 3.802 4.254 -0.452 RESID 168 (W): CA 58.669 58.669 58.410 0.258 RESID 168 (W): CB 24.166 24.166 26.279 -2.113 RESID 168 (W): H 8.260 8.260 7.481 0.779 RESID 169 (Q): N 123.579 123.579 115.374 8.205 RESID 169 (Q): HA 4.101 4.101 4.300 -0.199 RESID 169 (Q): CA 59.491 59.491 56.737 2.753 RESID 169 (Q): CB 28.548 28.548 29.128 -0.580 RESID 169 (Q): H 7.656 7.656 8.652 -0.996 RESID 170 (T): N 113.203 113.203 114.119 -0.916 RESID 170 (T): HA 4.487 4.487 4.445 0.042 RESID 170 (T): CA 60.860 60.860 60.463 0.397 RESID 170 (T): CB 72.909 72.909 69.905 3.004 RESID 170 (T): H 9.892 9.892 7.665 2.227 RESID 171 (H): N 113.176 113.176 120.583 -7.407 RESID 171 (H): HA 5.393 5.393 5.556 -0.163 RESID 171 (H): CA 55.383 55.383 54.156 1.227 RESID 171 (H): CB 33.203 33.203 32.253 0.950 RESID 171 (H): H 7.870 7.870 8.190 -0.320 RESID 172 (Y): N 118.397 118.397 120.507 -2.110 RESID 172 (Y): HA 4.750 4.750 4.655 0.095 RESID 172 (Y): CA 57.300 57.300 55.362 1.938 RESID 172 (Y): CB 41.692 41.692 38.412 3.280 RESID 172 (Y): H 9.040 9.040 8.243 0.797 RESID 173 (D): N 124.367 124.367 121.055 3.312 RESID 173 (D): HA 5.653 5.653 4.638 1.015 RESID 173 (D): CA 53.467 53.467 55.441 -1.974 RESID 173 (D): CB 41.965 41.965 39.875 2.090 RESID 173 (D): H 8.454 8.454 8.530 -0.076 RESID 174 (I): N 125.740 125.740 121.329 4.411 RESID 174 (I): HA 4.227 4.227 4.099 0.128 RESID 174 (I): CA 60.586 60.586 60.776 -0.190 RESID 174 (I): CB 41.144 41.144 39.325 1.819 RESID 174 (I): H 9.567 9.567 8.834 0.733 RESID 175 (L): N 129.668 129.668 129.428 0.240 RESID 175 (L): HA 4.195 4.195 3.786 0.409 RESID 175 (L): CA 55.110 55.110 53.636 1.474 RESID 175 (L): CB 42.239 42.239 42.396 -0.157 RESID 175 (L): H 8.662 8.662 8.478 0.184 RESID 176 (A): N 132.270 132.270 130.315 1.955 RESID 176 (A): HA 4.711 4.711 4.400 0.311 RESID 176 (A): CA 51.550 51.550 51.932 -0.382 RESID 176 (A): CB 19.785 19.785 20.023 -0.237 RESID 176 (A): H 8.921 8.921 8.517 0.404 RESID 177 (E): N 120.299 120.299 123.199 -2.900 RESID 177 (E): HA 4.754 4.754 4.423 0.331 RESID 177 (E): CA 54.836 54.836 55.595 -0.759 RESID 177 (E): CB 32.655 32.655 30.595 2.060 RESID 177 (E): H 9.131 9.131 8.679 0.452 RESID 178 (Y): N 127.129 127.129 126.629 0.500 RESID 178 (Y): HA 3.272 3.272 3.460 -0.188 RESID 178 (Y): CA 58.396 58.396 57.486 0.910 RESID 178 (Y): CB 38.132 38.132 38.543 -0.411 RESID 178 (Y): H 9.078 9.078 8.620 0.458 RESID 179 (V): N 132.469 132.469 129.219 3.250 RESID 179 (V): HA 3.935 3.935 4.089 -0.154 RESID 179 (V): CA 59.765 59.765 59.024 0.741 RESID 179 (V): CB 31.012 31.012 31.900 -0.888 RESID 179 (V): H 7.741 7.741 8.160 -0.419 RESID 180 (P): HA 3.996 3.996 4.089 -0.093 RESID 180 (P): CA 63.598 63.598 63.473 0.125 RESID 180 (P): CB 32.107 32.107 30.883 1.224 RESID 181 (N): N 115.296 115.296 120.993 -5.697 RESID 181 (N): HA 4.488 4.488 4.389 0.099 RESID 181 (N): CA 54.562 54.562 54.345 0.217 RESID 181 (N): CB 37.584 37.584 37.204 0.380 RESID 181 (N): H 8.698 8.698 8.670 0.028 RESID 182 (S): N 112.170 112.170 113.339 -1.169 RESID 182 (S): HA 4.150 4.150 4.457 -0.307 RESID 182 (S): CA 59.491 59.491 59.067 0.424 RESID 182 (S): CB 63.872 63.872 63.865 0.007 RESID 182 (S): H 7.754 7.754 7.894 -0.140 RESID 183 (C): N 124.382 124.382 122.273 2.109 RESID 183 (C): HA 5.252 5.252 4.896 0.356 RESID 183 (C): CA 59.217 59.217 59.069 0.148 RESID 183 (C): CB 28.548 28.548 28.541 0.007 RESID 183 (C): H 8.115 8.115 7.534 0.581 RESID 184 (D): N 130.284 130.284 125.792 4.492 RESID 184 (D): HA 4.894 4.894 4.776 0.118 RESID 184 (D): CA 52.371 52.371 53.239 -0.868 RESID 184 (D): CB 40.322 40.322 41.318 -0.996 RESID 184 (D): H 8.748 8.748 8.746 0.002 RESID 185 (G): N 113.783 113.783 110.064 3.719 RESID 185 (G): CA 45.799 45.799 46.434 -0.635 RESID 185 (G): H 8.727 8.727 8.620 0.107 RESID 186 (E): N 120.957 120.957 120.671 0.286 RESID 186 (E): HA 4.417 4.417 4.406 0.011 RESID 186 (E): CA 58.122 58.122 57.889 0.233 RESID 186 (E): CB 31.834 31.834 31.688 0.146 RESID 186 (E): H 8.075 8.075 8.092 -0.017 RESID 187 (T): N 111.439 111.439 107.947 3.492 RESID 187 (T): HA 5.408 5.408 5.064 0.344 RESID 187 (T): CA 59.765 59.765 59.777 -0.012 RESID 187 (T): CB 74.004 74.004 72.424 1.581 RESID 187 (T): H 8.859 8.859 7.473 1.386 RESID 188 (D): N 117.200 117.200 121.002 -3.802 RESID 188 (D): HA 4.929 4.929 5.180 -0.251 RESID 188 (D): CA 53.740 53.740 53.755 -0.015 RESID 188 (D): CB 47.442 47.442 44.887 2.555 RESID 188 (D): H 8.265 8.265 8.888 -0.623 RESID 189 (Q): N 114.492 114.492 118.419 -3.927 RESID 189 (Q): HA 5.647 5.647 5.355 0.292 RESID 189 (Q): CA 54.288 54.288 54.874 -0.586 RESID 189 (Q): CB 32.381 32.381 32.362 0.019 RESID 189 (Q): H 8.130 8.130 8.516 -0.386 RESID 190 (F): N 118.210 118.210 123.029 -4.819 RESID 190 (F): HA 5.087 5.087 5.555 -0.468 RESID 190 (F): CA 55.931 55.931 55.696 0.235 RESID 190 (F): CB 44.156 44.156 43.421 0.735 RESID 190 (F): H 9.135 9.135 9.674 -0.539 RESID 191 (S): N 117.213 117.213 114.999 2.214 RESID 191 (S): HA 5.711 5.711 5.866 -0.155 RESID 191 (S): CA 56.205 56.205 56.838 -0.633 RESID 191 (S): CB 67.158 67.158 66.856 0.302 RESID 191 (S): H 10.154 10.154 9.243 0.911 RESID 192 (F): N 116.627 116.627 115.528 1.099 RESID 192 (F): HA 5.079 5.079 4.985 0.094 RESID 192 (F): CA 56.205 56.205 55.754 0.451 RESID 192 (F): CB 41.418 41.418 41.518 -0.100 RESID 192 (F): H 8.370 8.370 9.005 -0.635 RESID 193 (K): N 120.052 120.052 121.069 -1.017 RESID 193 (K): HA 4.993 4.993 5.012 -0.019 RESID 193 (K): CA 54.836 54.836 54.221 0.615 RESID 193 (K): CB 36.215 36.215 35.793 0.422 RESID 193 (K): H 8.258 8.258 8.180 0.078 RESID 194 (I): N 122.112 122.112 126.591 -4.479 RESID 194 (I): HA 4.297 4.297 4.445 -0.148 RESID 194 (I): CA 60.312 60.312 60.073 0.239 RESID 194 (I): CB 42.787 42.787 41.534 1.253 RESID 194 (I): H 8.506 8.506 8.803 -0.297 RESID 195 (S): N 120.869 120.869 119.212 1.657 RESID 195 (S): HA 5.037 5.037 4.397 0.640 RESID 195 (S): CA 57.026 57.026 58.844 -1.818 RESID 195 (S): CB 65.241 65.241 63.401 1.841 RESID 195 (S): H 8.476 8.476 8.528 -0.052 RESID 196 (L): N 124.651 124.651 118.997 5.654 RESID 196 (L): HA 4.727 4.727 4.264 0.463 RESID 196 (L): CA 54.014 54.014 55.956 -1.942 RESID 196 (L): CB 43.608 43.608 41.532 2.075 RESID 196 (L): H 8.235 8.235 8.182 0.053 RESID 197 (V): N 118.330 118.330 114.326 4.004 RESID 197 (V): HA 4.678 4.678 4.737 -0.059 RESID 197 (V): CA 58.396 58.396 58.008 0.388 RESID 197 (V): CB 32.107 32.107 33.114 -1.006 RESID 197 (V): H 8.085 8.085 7.917 0.168 RESID 198 (P): HA 4.574 4.574 4.376 0.198 RESID 198 (P): CA 62.503 62.503 66.300 -3.797 RESID 198 (P): CB 32.381 32.381 29.383 2.998 RESID 199 (P): HA 4.463 4.463 4.137 0.326 RESID 199 (P): CA 63.872 63.872 64.826 -0.954 RESID 199 (P): CB 33.203 33.203 31.055 2.148 RESID 200 (Y): N 123.827 123.827 116.118 7.709 RESID 200 (Y): HA 4.307 4.307 4.673 -0.366 RESID 200 (Y): CA 58.669 58.669 58.672 -0.003 RESID 200 (Y): CB 38.406 38.406 39.511 -1.105 RESID 200 (Y): H 8.639 8.639 7.803 0.836 RESID 201 (Q): N 119.372 119.372 119.347 0.025 RESID 201 (Q): HA 3.944 3.944 4.562 -0.618 RESID 201 (Q): CA 54.836 54.836 54.792 0.044 RESID 201 (Q): CB 28.000 28.000 29.636 -1.635 RESID 201 (Q): H 7.122 7.122 8.038 -0.916 RESID 202 (K): N 123.738 123.738 125.139 -1.401 RESID 202 (K): HA 4.135 4.135 4.513 -0.378 RESID 202 (K): CA 55.110 55.110 55.562 -0.452 RESID 202 (K): CB 34.298 34.298 30.836 3.462 RESID 202 (K): H 7.218 7.218 8.506 -1.288 RESID 203 (D): N 122.644 122.644 124.481 -1.837 RESID 203 (D): HA 4.422 4.422 4.687 -0.265 RESID 203 (D): CA 56.205 56.205 54.081 2.124 RESID 203 (D): CB 41.692 41.692 42.387 -0.695 RESID 203 (D): H 8.812 8.812 8.194 0.618 RESID 204 (G): N 114.956 114.956 108.820 6.136 RESID 204 (G): CA 45.525 45.525 44.866 0.659 RESID 204 (G): H 9.092 9.092 7.924 1.168 RESID 205 (S): N 117.200 117.200 120.145 -2.945 RESID 205 (S): HA 4.463 4.463 4.284 0.179 RESID 205 (S): CA 59.765 59.765 60.398 -0.633 RESID 205 (S): CB 64.146 64.146 63.722 0.424 RESID 205 (S): H 7.865 7.865 8.327 -0.462 RESID 206 (K): N 122.239 122.239 117.116 5.123 RESID 206 (K): HA 5.315 5.315 4.156 1.159 RESID 206 (K): CA 55.110 55.110 56.625 -1.515 RESID 206 (K): CB 35.393 35.393 30.317 5.076 RESID 206 (K): H 8.603 8.603 8.081 0.522 RESID 207 (V): N 121.460 121.460 118.393 3.067 RESID 207 (V): HA 4.541 4.541 3.948 0.593 RESID 207 (V): CA 60.586 60.586 61.748 -1.161 RESID 207 (V): CB 35.120 35.120 33.788 1.333 RESID 207 (V): H 8.955 8.955 7.964 0.991 RESID 208 (E): N 124.434 124.434 128.168 -3.734 RESID 208 (E): HA 5.900 5.900 4.900 1.000 RESID 208 (E): CA 54.288 54.288 54.671 -0.383 RESID 208 (E): CB 35.120 35.120 31.654 3.466 RESID 208 (E): H 8.220 8.220 8.446 -0.226 RESID 209 (F): N 115.263 115.263 120.729 -5.466 RESID 209 (F): HA 6.474 6.474 6.074 0.400 RESID 209 (F): CA 56.205 56.205 55.852 0.353 RESID 209 (F): CB 42.513 42.513 42.317 0.196 RESID 209 (F): H 9.581 9.581 7.691 1.890 RESID 210 (C): N 115.055 115.055 119.728 -4.673 RESID 210 (C): HA 5.133 5.133 5.068 0.065 RESID 210 (C): CA 55.931 55.931 57.092 -1.161 RESID 210 (C): CB 30.738 30.738 32.398 -1.661 RESID 210 (C): H 9.632 9.632 9.471 0.161 RESID 211 (I): N 120.292 120.292 122.421 -2.129 RESID 211 (I): HA 4.826 4.826 4.894 -0.068 RESID 211 (I): CA 60.860 60.860 60.261 0.599 RESID 211 (I): CB 41.418 41.418 39.807 1.611 RESID 211 (I): H 9.042 9.042 8.622 0.420 RESID 212 (R): N 128.279 128.279 128.700 -0.421 RESID 212 (R): HA 4.210 4.210 3.831 0.379 RESID 212 (R): CA 54.562 54.562 54.654 -0.092 RESID 212 (R): CB 32.929 32.929 30.649 2.280 RESID 212 (R): H 9.115 9.115 9.066 0.049 RESID 213 (Y): N 129.561 129.561 130.599 -1.038 RESID 213 (Y): HA 5.469 5.469 5.347 0.122 RESID 213 (Y): CA 52.645 52.645 54.361 -1.716 RESID 213 (Y): CB 39.501 39.501 38.859 0.642 RESID 213 (Y): H 9.255 9.255 9.122 0.133 RESID 214 (E): N 127.490 127.490 129.201 -1.711 RESID 214 (E): HA 4.528 4.528 4.267 0.261 RESID 214 (E): CA 55.931 55.931 56.010 -0.079 RESID 214 (E): CB 30.738 30.738 30.037 0.701 RESID 214 (E): H 9.442 9.442 8.843 0.599 RESID 215 (T): N 112.986 112.986 116.914 -3.928 RESID 215 (T): HA 5.064 5.064 5.214 -0.150 RESID 215 (T): CA 59.765 59.765 58.961 0.804 RESID 215 (T): CB 73.183 73.183 71.353 1.830 RESID 215 (T): H 7.566 7.566 8.545 -0.979 RESID 216 (S): N 113.374 113.374 116.208 -2.834 RESID 216 (S): HA 4.360 4.360 4.396 -0.036 RESID 216 (S): CA 60.039 60.039 59.471 0.568 RESID 216 (S): CB 62.777 62.777 62.921 -0.144 RESID 216 (S): H 8.069 8.069 8.356 -0.287 RESID 217 (V): N 112.866 112.866 116.557 -3.691 RESID 217 (V): HA 4.534 4.534 4.508 0.026 RESID 217 (V): CA 60.586 60.586 60.844 -0.258 RESID 217 (V): CB 31.286 31.286 31.661 -0.375 RESID 217 (V): H 7.965 7.965 7.281 0.684 RESID 218 (G): N 109.366 109.366 109.743 -0.377 RESID 218 (G): CA 44.430 44.430 44.088 0.342 RESID 218 (G): H 6.900 6.900 7.348 -0.448 RESID 219 (T): N 119.025 119.025 117.685 1.340 RESID 219 (T): HA 4.779 4.779 4.721 0.058 RESID 219 (T): CA 61.682 61.682 62.681 -0.999 RESID 219 (T): CB 69.897 69.897 68.897 1.000 RESID 219 (T): H 8.128 8.128 7.971 0.157 RESID 220 (F): N 127.441 127.441 128.093 -0.652 RESID 220 (F): HA 4.859 4.859 4.713 0.146 RESID 220 (F): CA 56.753 56.753 57.268 -0.515 RESID 220 (F): CB 41.418 41.418 39.859 1.559 RESID 220 (F): H 9.157 9.157 9.204 -0.047 RESID 221 (W): N 123.708 123.708 126.945 -3.237 RESID 221 (W): HA 5.606 5.606 5.295 0.311 RESID 221 (W): CA 55.931 55.931 56.541 -0.610 RESID 221 (W): CB 31.012 31.012 30.327 0.685 RESID 221 (W): H 9.078 9.078 8.829 0.249 RESID 222 (S): N 118.923 118.923 120.048 -1.125 RESID 222 (S): HA 5.132 5.132 4.543 0.589 RESID 222 (S): CA 57.026 57.026 58.945 -1.919 RESID 222 (S): CB 64.968 64.968 63.394 1.574 RESID 222 (S): H 9.642 9.642 9.126 0.516 RESID 223 (N): N 124.936 124.936 125.051 -0.115 RESID 223 (N): HA 4.670 4.670 4.593 0.077 RESID 223 (N): CA 51.550 51.550 52.845 -1.295 RESID 223 (N): CB 37.858 37.858 41.008 -3.150 RESID 223 (N): H 9.004 9.004 8.525 0.479 RESID 224 (N): HA 4.190 4.190 4.601 -0.411 RESID 224 (N): CA 52.371 52.371 54.664 -2.293 RESID 224 (N): CB 35.667 35.667 39.106 -3.439 RESID 225 (N): N 115.920 115.920 114.285 1.635 RESID 225 (N): HA 4.327 4.327 4.694 -0.367 RESID 225 (N): CA 54.288 54.288 53.407 0.881 RESID 225 (N): CB 37.310 37.310 39.540 -2.230 RESID 225 (N): H 8.768 8.768 8.339 0.429 RESID 226 (G): N 104.550 104.550 106.361 -1.811 RESID 226 (G): CA 45.251 45.251 45.117 0.134 RESID 226 (G): H 7.444 7.444 8.016 -0.572 RESID 227 (T): N 111.964 111.964 117.436 -5.472 RESID 227 (T): HA 4.298 4.298 4.450 -0.152 RESID 227 (T): CA 61.682 61.682 61.011 0.671 RESID 227 (T): CB 70.444 70.444 69.622 0.822 RESID 227 (T): H 7.176 7.176 7.673 -0.497 RESID 228 (N): HA 4.015 4.015 4.409 -0.394 RESID 228 (N): CA 55.110 55.110 54.990 0.120 RESID 228 (N): CB 38.406 38.406 40.114 -1.708 RESID 229 (Y): N 119.605 119.605 116.566 3.039 RESID 229 (Y): HA 3.896 3.896 3.630 0.266 RESID 229 (Y): CA 58.669 58.669 56.290 2.379 RESID 229 (Y): CB 37.036 37.036 38.461 -1.425 RESID 229 (Y): H 8.355 8.355 8.520 -0.165 RESID 230 (T): N 118.972 118.972 119.683 -0.711 RESID 230 (T): HA 5.558 5.558 5.002 0.556 RESID 230 (T): CA 62.503 62.503 62.867 -0.364 RESID 230 (T): CB 70.444 70.444 69.803 0.641 RESID 230 (T): H 8.069 8.069 8.363 -0.294 RESID 231 (L): N 125.108 125.108 127.557 -2.449 RESID 231 (L): HA 5.262 5.262 4.907 0.355 RESID 231 (L): CA 53.193 53.193 54.067 -0.874 RESID 231 (L): CB 46.347 46.347 44.873 1.474 RESID 231 (L): H 9.366 9.366 8.183 1.183 RESID 232 (V): N 118.868 118.868 123.759 -4.891 RESID 232 (V): HA 4.981 4.981 4.311 0.670 RESID 232 (V): CA 59.491 59.491 59.726 -0.235 RESID 232 (V): CB 35.120 35.120 32.514 2.606 RESID 232 (V): H 9.057 9.057 8.453 0.604 RESID 233 (C): N 127.646 127.646 128.596 -0.950 RESID 233 (C): HA 5.037 5.037 4.322 0.715 RESID 233 (C): CA 58.122 58.122 60.995 -2.873 RESID 233 (C): CB 27.452 27.452 26.031 1.421 RESID 233 (C): H 8.975 8.975 8.317 0.658 RESID 234 (Q): N 127.581 127.581 121.775 5.806 RESID 234 (Q): HA 5.188 5.188 4.548 0.640 RESID 234 (Q): CA 54.014 54.014 54.630 -0.616 RESID 234 (Q): CB 32.655 32.655 31.202 1.453 RESID 234 (Q): H 9.224 9.224 7.925 1.299 RESID 235 (K): N 124.479 124.479 123.010 1.469 RESID 235 (K): HA 4.030 4.030 4.848 -0.818 RESID 235 (K): CA 56.753 56.753 54.174 2.579 RESID 235 (K): CB 33.203 33.203 34.377 -1.174 RESID 235 (K): H 8.909 8.909 8.468 0.441 RESID 236 (K): N 127.561 127.561 120.122 7.439 RESID 236 (K): HA 4.066 4.066 4.143 -0.077 RESID 236 (K): CA 56.752 56.752 57.560 -0.808 RESID 236 (K): CB 33.395 33.395 32.198 1.197 RESID 236 (K): H 8.419 8.419 8.411 0.008 N HA C CA CB H RESID 102 (Q): 0.407 -0.285 ----- 1.305 -1.580 0.214 RESID 103 (T): -1.443 -0.048 ----- -0.970 0.602 -0.955 RESID 104 (E): -4.268 -0.060 ----- -0.058 1.756 -0.353 RESID 105 (E): 2.669 -0.021 ----- 0.757 0.264 0.657 RESID 106 (Y): -0.797 0.953 ----- -1.345 5.547 -0.632 RESID 107 (V): 3.132 -0.112 ----- 0.335 -0.100 1.436 RESID 108 (L): -1.322 -0.529 ----- 0.150 -1.291 -0.368 RESID 109 (S): -1.045 0.004 ----- -0.756 0.549 0.154 RESID 110 (P): ----- -0.123 ----- -5.657 -1.970 ----- RESID 111 (L): 3.085 -0.111 ----- -1.441 -0.277 0.451 RESID 112 (F): -1.055 0.146 ----- -1.187 -0.539 -0.472 RESID 113 (D): -0.103 0.023 ----- -1.233 0.273 0.177 RESID 114 (L): 2.422 -0.119 ----- 1.541 -4.358 0.224 RESID 115 (P): ----- -0.338 ----- 0.576 -0.008 ----- RESID 116 (A): -2.259 -0.264 ----- 1.302 -1.335 -0.231 RESID 117 (S): -2.019 0.077 ----- -0.901 0.872 -0.040 RESID 118 (K): 1.071 -0.013 ----- -0.221 -0.535 0.308 RESID 119 (E): -0.724 -0.131 ----- 0.666 -0.596 0.047 RESID 120 (D): 1.319 0.001 ----- 0.384 0.982 -0.440 RESID 121 (L): -0.360 -0.258 ----- 1.245 -0.717 -0.312 RESID 122 (M): -1.420 0.190 ----- -0.716 -1.506 0.214 RESID 123 (Q): 0.967 0.029 ----- 0.793 0.569 -0.514 RESID 124 (Q): 1.907 -0.113 ----- 2.186 -0.384 0.195 RESID 125 (L): 0.823 -0.471 ----- 0.902 0.866 0.885 RESID 126 (Q): -2.248 -0.333 ----- 0.971 -0.761 -0.412 RESID 127 (V): -1.161 -0.159 ----- 0.690 -0.174 -0.744 RESID 128 (Q): -1.049 -0.352 ----- 3.580 3.694 0.231 RESID 129 (K): -4.672 -0.329 ----- 1.846 -1.006 0.966 RESID 130 (A): -0.364 0.454 ----- 0.553 2.467 0.319 RESID 131 (M): -3.406 -0.621 ----- 1.655 1.276 0.053 RESID 132 (L): 2.049 -0.327 ----- 0.649 -0.132 -1.659 RESID 133 (E): 3.785 -0.195 ----- 0.329 -0.485 0.499 RESID 134 (S): -1.261 -0.093 ----- -0.093 0.612 0.132 RESID 135 (T): -3.366 0.364 ----- -2.604 1.149 -0.155 RESID 136 (E): -3.927 -0.736 ----- -0.038 -1.467 0.300 RESID 137 (Y): 5.036 0.114 ----- 0.111 -1.347 0.388 RESID 138 (V): 4.276 -0.320 ----- 2.145 -0.286 -0.592 RESID 139 (P): ----- 0.023 ----- 0.725 1.063 ----- RESID 140 (G): -3.146 ----- ----- 1.059 ----- 0.121 RESID 141 (S): -4.773 0.411 ----- -0.484 1.952 -0.075 RESID 142 (T): -4.305 0.975 ----- -1.472 -0.126 0.349 RESID 143 (S): 0.092 0.542 ----- 0.064 0.448 -0.068 RESID 144 (M): 3.581 -0.075 ----- 0.035 0.146 0.402 RESID 145 (K): -1.565 -0.309 ----- 0.318 -0.208 -0.227 RESID 146 (G): -1.811 ----- ----- 0.559 ----- -0.021 RESID 147 (I): -3.538 -0.222 ----- -0.923 -1.704 0.177 RESID 148 (I): 0.437 -0.109 ----- -1.315 1.633 0.499 RESID 149 (R): 0.308 0.060 ----- -0.617 -0.704 -0.408 RESID 150 (V): -4.390 -0.015 ----- -0.679 -0.372 0.232 RESID 151 (L): -1.166 -0.201 ----- 0.976 -0.027 0.513 RESID 152 (N): 4.237 -0.005 ----- 0.016 -2.103 0.283 RESID 153 (I): 0.401 -0.153 ----- 0.883 0.111 0.257 RESID 154 (S): -3.204 -0.083 ----- -0.474 -0.525 -0.379 RESID 155 (F): 3.197 0.018 ----- 1.165 0.333 0.789 RESID 156 (E): -2.720 -0.165 ----- 0.601 2.156 0.303 RESID 157 (K): 0.154 0.212 ----- 0.891 2.975 0.137 RESID 158 (L): -4.784 -0.267 ----- 1.050 1.709 -0.428 RESID 159 (V): -1.570 0.109 ----- -0.621 2.196 0.147 RESID 160 (Y): -4.659 0.099 ----- -1.544 0.042 -0.207 RESID 161 (V): -0.382 -0.532 ----- 0.330 -0.969 -0.066 RESID 162 (R): 2.354 0.287 ----- -0.245 -1.835 -0.689 RESID 163 (M): 2.083 0.381 ----- -0.802 2.480 0.695 RESID 164 (S): -2.127 0.081 ----- -0.375 -0.487 -0.023 RESID 165 (L): 8.611 -0.025 ----- 0.234 0.791 0.650 RESID 166 (D): 0.264 0.032 ----- -1.075 -2.283 0.923 RESID 167 (D): -0.897 -0.509 ----- 1.343 -2.064 0.364 RESID 168 (W): -6.845 -0.452 ----- 0.258 -2.113 0.779 RESID 169 (Q): 8.205 -0.199 ----- 2.753 -0.580 -0.996 RESID 170 (T): -0.916 0.042 ----- 0.397 3.004 2.227 RESID 171 (H): -7.407 -0.163 ----- 1.227 0.950 -0.320 RESID 172 (Y): -2.110 0.095 ----- 1.938 3.280 0.797 RESID 173 (D): 3.312 1.015 ----- -1.974 2.090 -0.076 RESID 174 (I): 4.411 0.128 ----- -0.190 1.819 0.733 RESID 175 (L): 0.240 0.409 ----- 1.474 -0.157 0.184 RESID 176 (A): 1.955 0.311 ----- -0.382 -0.237 0.404 RESID 177 (E): -2.900 0.331 ----- -0.759 2.060 0.452 RESID 178 (Y): 0.500 -0.188 ----- 0.910 -0.411 0.458 RESID 179 (V): 3.250 -0.154 ----- 0.741 -0.888 -0.419 RESID 180 (P): ----- -0.093 ----- 0.125 1.224 ----- RESID 181 (N): -5.697 0.099 ----- 0.217 0.380 0.028 RESID 182 (S): -1.169 -0.307 ----- 0.424 0.007 -0.140 RESID 183 (C): 2.109 0.356 ----- 0.148 0.007 0.581 RESID 184 (D): 4.492 0.118 ----- -0.868 -0.996 0.002 RESID 185 (G): 3.719 ----- ----- -0.635 ----- 0.107 RESID 186 (E): 0.286 0.011 ----- 0.233 0.146 -0.017 RESID 187 (T): 3.492 0.344 ----- -0.012 1.581 1.386 RESID 188 (D): -3.802 -0.251 ----- -0.015 2.555 -0.623 RESID 189 (Q): -3.927 0.292 ----- -0.586 0.019 -0.386 RESID 190 (F): -4.819 -0.468 ----- 0.235 0.735 -0.539 RESID 191 (S): 2.214 -0.155 ----- -0.633 0.302 0.911 RESID 192 (F): 1.099 0.094 ----- 0.451 -0.100 -0.635 RESID 193 (K): -1.017 -0.019 ----- 0.615 0.422 0.078 RESID 194 (I): -4.479 -0.148 ----- 0.239 1.253 -0.297 RESID 195 (S): 1.657 0.640 ----- -1.818 1.841 -0.052 RESID 196 (L): 5.654 0.463 ----- -1.942 2.075 0.053 RESID 197 (V): 4.004 -0.059 ----- 0.388 -1.006 0.168 RESID 198 (P): ----- 0.198 ----- -3.797 2.998 ----- RESID 199 (P): ----- 0.326 ----- -0.954 2.148 ----- RESID 200 (Y): 7.709 -0.366 ----- -0.003 -1.105 0.836 RESID 201 (Q): 0.025 -0.618 ----- 0.044 -1.635 -0.916 RESID 202 (K): -1.401 -0.378 ----- -0.452 3.462 -1.288 RESID 203 (D): -1.837 -0.265 ----- 2.124 -0.695 0.618 RESID 204 (G): 6.136 ----- ----- 0.659 ----- 1.168 RESID 205 (S): -2.945 0.179 ----- -0.633 0.424 -0.462 RESID 206 (K): 5.123 1.159 ----- -1.515 5.076 0.522 RESID 207 (V): 3.067 0.593 ----- -1.161 1.333 0.991 RESID 208 (E): -3.734 1.000 ----- -0.383 3.466 -0.226 RESID 209 (F): -5.466 0.400 ----- 0.353 0.196 1.890 RESID 210 (C): -4.673 0.065 ----- -1.161 -1.661 0.161 RESID 211 (I): -2.129 -0.068 ----- 0.599 1.611 0.420 RESID 212 (R): -0.421 0.379 ----- -0.092 2.280 0.049 RESID 213 (Y): -1.038 0.122 ----- -1.716 0.642 0.133 RESID 214 (E): -1.711 0.261 ----- -0.079 0.701 0.599 RESID 215 (T): -3.928 -0.150 ----- 0.804 1.830 -0.979 RESID 216 (S): -2.834 -0.036 ----- 0.568 -0.144 -0.287 RESID 217 (V): -3.691 0.026 ----- -0.258 -0.375 0.684 RESID 218 (G): -0.377 ----- ----- 0.342 ----- -0.448 RESID 219 (T): 1.340 0.058 ----- -0.999 1.000 0.157 RESID 220 (F): -0.652 0.146 ----- -0.515 1.559 -0.047 RESID 221 (W): -3.237 0.311 ----- -0.610 0.685 0.249 RESID 222 (S): -1.125 0.589 ----- -1.919 1.574 0.516 RESID 223 (N): -0.115 0.077 ----- -1.295 -3.150 0.479 RESID 224 (N): ----- -0.411 ----- -2.293 -3.439 ----- RESID 225 (N): 1.635 -0.367 ----- 0.881 -2.230 0.429 RESID 226 (G): -1.811 ----- ----- 0.134 ----- -0.572 RESID 227 (T): -5.472 -0.152 ----- 0.671 0.822 -0.497 RESID 228 (N): ----- -0.394 ----- 0.120 -1.708 ----- RESID 229 (Y): 3.039 0.266 ----- 2.379 -1.425 -0.165 RESID 230 (T): -0.711 0.556 ----- -0.364 0.641 -0.294 RESID 231 (L): -2.449 0.355 ----- -0.874 1.474 1.183 RESID 232 (V): -4.891 0.670 ----- -0.235 2.606 0.604 RESID 233 (C): -0.950 0.715 ----- -2.873 1.421 0.658 RESID 234 (Q): 5.806 0.640 ----- -0.616 1.453 1.299 RESID 235 (K): 1.469 -0.818 ----- 2.579 -1.174 0.441 RESID 236 (K): 7.439 -0.077 ----- -0.808 1.197 0.008 DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 127 Average Difference: 0.267 +/- 3.296 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 130 Average Difference: -0.025 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 136 Average Difference: 0.017 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.661 ppm Count: 130 Average Difference: -0.362 +/- 1.628 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 127 Average Difference: -0.134 +/- 0.598 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.457 -0.052 RESID 101 (M): CA 55.657 55.657 57.004 -1.347 RESID 101 (M): CB 32.655 32.655 33.691 -1.036 RESID 102 (Q): N 122.307 122.307 121.454 0.853 RESID 102 (Q): HA 4.371 4.371 4.338 0.033 RESID 102 (Q): CA 55.931 55.931 55.725 0.206 RESID 102 (Q): CB 29.369 29.369 28.219 1.150 RESID 102 (Q): H 8.489 8.489 8.336 0.153 RESID 103 (T): N 116.150 116.150 119.340 -3.190 RESID 103 (T): HA 4.296 4.296 3.925 0.371 RESID 103 (T): CA 61.955 61.955 63.482 -1.527 RESID 103 (T): CB 69.897 69.897 68.393 1.504 RESID 103 (T): H 8.182 8.182 8.280 -0.098 RESID 104 (E): N 123.445 123.445 122.824 0.621 RESID 104 (E): HA 4.281 4.281 4.470 -0.189 RESID 104 (E): CA 56.205 56.205 54.142 2.063 RESID 104 (E): CB 30.464 30.464 31.378 -0.914 RESID 104 (E): H 8.423 8.423 7.965 0.458 RESID 105 (E): N 122.562 122.562 121.672 0.890 RESID 105 (E): HA 4.351 4.351 3.816 0.535 RESID 105 (E): CA 55.931 55.931 56.996 -1.065 RESID 105 (E): CB 32.107 32.107 28.928 3.179 RESID 105 (E): H 8.340 8.340 8.438 -0.098 RESID 106 (Y): N 120.557 120.557 120.605 -0.048 RESID 106 (Y): HA 5.020 5.020 3.991 1.029 RESID 106 (Y): CA 57.300 57.300 58.458 -1.158 RESID 106 (Y): CB 41.692 41.692 36.167 5.525 RESID 106 (Y): H 8.287 8.287 8.472 -0.185 RESID 107 (V): N 117.827 117.827 114.746 3.081 RESID 107 (V): HA 4.613 4.613 4.423 0.190 RESID 107 (V): CA 59.491 59.491 60.017 -0.526 RESID 107 (V): CB 35.393 35.393 35.110 0.283 RESID 107 (V): H 9.187 9.187 7.909 1.278 RESID 108 (L): N 122.337 122.337 125.770 -3.433 RESID 108 (L): HA 5.007 5.007 4.614 0.393 RESID 108 (L): CA 53.193 53.193 54.773 -1.580 RESID 108 (L): CB 43.882 43.882 43.636 0.246 RESID 108 (L): H 8.287 8.287 8.695 -0.408 RESID 109 (S): N 118.013 118.013 120.878 -2.865 RESID 109 (S): HA 4.851 4.851 4.860 -0.009 RESID 109 (S): CA 54.562 54.562 56.809 -2.247 RESID 109 (S): CB 64.420 64.420 63.721 0.699 RESID 109 (S): H 8.974 8.974 8.682 0.292 RESID 110 (P): HA 4.643 4.643 4.466 0.177 RESID 110 (P): CA 55.902 55.902 61.783 -5.881 RESID 110 (P): CB 30.672 30.672 31.936 -1.264 RESID 111 (L): N 122.242 122.242 123.796 -1.554 RESID 111 (L): HA 4.664 4.664 4.493 0.171 RESID 111 (L): CA 53.193 53.193 54.987 -1.794 RESID 111 (L): CB 40.870 40.870 41.795 -0.926 RESID 111 (L): H 8.460 8.460 9.056 -0.596 RESID 112 (F): N 114.591 114.591 113.463 1.128 RESID 112 (F): HA 4.976 4.976 4.797 0.179 RESID 112 (F): CA 54.288 54.288 55.338 -1.050 RESID 112 (F): CB 40.596 40.596 40.935 -0.339 RESID 112 (F): H 6.530 6.530 6.876 -0.346 RESID 113 (D): N 120.637 120.637 120.910 -0.273 RESID 113 (D): HA 4.982 4.982 4.931 0.051 RESID 113 (D): CA 52.919 52.919 54.298 -1.379 RESID 113 (D): CB 43.335 43.335 42.769 0.566 RESID 113 (D): H 8.851 8.851 8.663 0.188 RESID 114 (L): N 122.704 122.704 120.413 2.291 RESID 114 (L): HA 4.831 4.831 4.906 -0.075 RESID 114 (L): CA 52.919 52.919 51.386 1.533 RESID 114 (L): CB 41.144 41.144 45.326 -4.182 RESID 114 (L): H 8.588 8.588 8.362 0.226 RESID 115 (P): HA 4.447 4.447 4.460 -0.013 RESID 115 (P): CA 63.598 63.598 63.297 0.301 RESID 115 (P): CB 31.560 31.560 30.966 0.594 RESID 116 (A): N 126.266 126.266 126.717 -0.451 RESID 116 (A): HA 4.224 4.224 4.257 -0.033 RESID 116 (A): CA 53.740 53.740 52.994 0.746 RESID 116 (A): CB 19.511 19.511 19.403 0.108 RESID 116 (A): H 9.280 9.280 8.230 1.050 RESID 117 (S): N 108.944 108.944 111.226 -2.282 RESID 117 (S): HA 4.727 4.727 4.581 0.146 RESID 117 (S): CA 56.205 56.205 56.670 -0.465 RESID 117 (S): CB 66.611 66.611 63.917 2.693 RESID 117 (S): H 7.564 7.564 7.435 0.129 RESID 118 (K): N 123.715 123.715 124.387 -0.672 RESID 118 (K): HA 4.020 4.020 4.159 -0.139 RESID 118 (K): CA 59.217 59.217 59.008 0.209 RESID 118 (K): CB 31.560 31.560 32.214 -0.654 RESID 118 (K): H 9.075 9.075 8.815 0.260 RESID 119 (E): N 119.273 119.273 120.919 -1.646 RESID 119 (E): HA 3.936 3.936 4.095 -0.159 RESID 119 (E): CA 60.586 60.586 59.922 0.664 RESID 119 (E): CB 28.821 28.821 29.384 -0.563 RESID 119 (E): H 8.670 8.670 7.896 0.774 RESID 120 (D): N 120.773 120.773 118.581 2.192 RESID 120 (D): HA 4.418 4.418 4.578 -0.160 RESID 120 (D): CA 57.300 57.300 57.246 0.054 RESID 120 (D): CB 41.418 41.418 40.205 1.213 RESID 120 (D): H 7.834 7.834 8.622 -0.788 RESID 121 (L): N 120.542 120.542 121.378 -0.836 RESID 121 (L): HA 3.853 3.853 4.075 -0.222 RESID 121 (L): CA 58.943 58.943 57.885 1.058 RESID 121 (L): CB 41.418 41.418 42.112 -0.694 RESID 121 (L): H 7.891 7.891 7.852 0.039 RESID 122 (M): N 115.657 115.657 117.503 -1.846 RESID 122 (M): HA 4.259 4.259 4.017 0.242 RESID 122 (M): CA 56.753 56.753 57.813 -1.060 RESID 122 (M): CB 29.917 29.917 31.459 -1.542 RESID 122 (M): H 8.551 8.551 8.331 0.220 RESID 123 (Q): N 119.199 119.199 116.786 2.413 RESID 123 (Q): HA 4.080 4.080 4.039 0.041 RESID 123 (Q): CA 59.217 59.217 58.452 0.765 RESID 123 (Q): CB 28.274 28.274 28.280 -0.006 RESID 123 (Q): H 7.942 7.942 8.503 -0.561 RESID 124 (Q): N 118.714 118.714 116.219 2.495 RESID 124 (Q): HA 4.203 4.203 4.410 -0.207 RESID 124 (Q): CA 58.943 58.943 56.606 2.337 RESID 124 (Q): CB 29.095 29.095 29.954 -0.859 RESID 124 (Q): H 7.905 7.905 7.736 0.169 RESID 125 (L): N 122.726 122.726 122.053 0.673 RESID 125 (L): HA 3.659 3.659 4.198 -0.539 RESID 125 (L): CA 57.574 57.574 56.362 1.212 RESID 125 (L): CB 42.513 42.513 41.739 0.774 RESID 125 (L): H 9.034 9.034 8.433 0.601 RESID 126 (Q): N 114.405 114.405 116.209 -1.804 RESID 126 (Q): HA 3.841 3.841 4.252 -0.411 RESID 126 (Q): CA 58.396 58.396 56.906 1.490 RESID 126 (Q): CB 28.000 28.000 28.770 -0.770 RESID 126 (Q): H 7.437 7.437 7.854 -0.417 RESID 127 (V): N 115.174 115.174 117.213 -2.039 RESID 127 (V): HA 3.960 3.960 4.202 -0.242 RESID 127 (V): CA 64.146 64.146 63.272 0.875 RESID 127 (V): CB 33.203 33.203 33.683 -0.480 RESID 127 (V): H 7.056 7.056 7.815 -0.759 RESID 128 (Q): N 116.167 116.167 117.915 -1.748 RESID 128 (Q): HA 4.355 4.355 4.720 -0.365 RESID 128 (Q): CA 57.574 57.574 54.080 3.494 RESID 128 (Q): CB 30.738 30.738 26.484 4.254 RESID 128 (Q): H 8.323 8.323 8.104 0.219 RESID 129 (K): N 113.827 113.827 120.077 -6.250 RESID 129 (K): HA 3.646 3.646 3.945 -0.299 RESID 129 (K): CA 60.586 60.586 58.791 1.795 RESID 129 (K): CB 30.191 30.191 31.297 -1.106 RESID 129 (K): H 8.621 8.621 7.548 1.073 RESID 130 (A): N 120.394 120.394 120.445 -0.051 RESID 130 (A): HA 4.976 4.976 4.514 0.462 RESID 130 (A): CA 51.002 51.002 50.918 0.084 RESID 130 (A): CB 22.249 22.249 19.505 2.744 RESID 130 (A): H 7.891 7.891 7.678 0.213 RESID 131 (M): N 117.794 117.794 123.379 -5.585 RESID 131 (M): HA 4.578 4.578 5.433 -0.855 RESID 131 (M): CA 54.836 54.836 52.693 2.143 RESID 131 (M): CB 38.132 38.132 38.252 -0.120 RESID 131 (M): H 8.715 8.715 9.036 -0.321 RESID 132 (L): N 123.183 123.183 124.125 -0.942 RESID 132 (L): HA 4.171 4.171 4.488 -0.317 RESID 132 (L): CA 55.931 55.931 55.486 0.445 RESID 132 (L): CB 43.335 43.335 43.051 0.284 RESID 132 (L): H 6.916 6.916 8.676 -1.760 RESID 133 (E): N 128.994 128.994 126.230 2.764 RESID 133 (E): HA 4.395 4.395 4.472 -0.077 RESID 133 (E): CA 57.026 57.026 57.199 -0.173 RESID 133 (E): CB 32.381 32.381 31.937 0.444 RESID 133 (E): H 9.586 9.586 9.381 0.205 RESID 134 (S): N 110.557 110.557 113.668 -3.111 RESID 134 (S): HA 4.768 4.768 4.864 -0.096 RESID 134 (S): CA 57.300 57.300 57.723 -0.423 RESID 134 (S): CB 65.241 65.241 66.789 -1.548 RESID 134 (S): H 7.782 7.782 7.657 0.125 RESID 135 (T): N 110.147 110.147 115.536 -5.389 RESID 135 (T): HA 5.054 5.054 5.220 -0.166 RESID 135 (T): CA 59.217 59.217 60.623 -1.406 RESID 135 (T): CB 72.909 72.909 71.129 1.780 RESID 135 (T): H 8.304 8.304 8.577 -0.273 RESID 136 (E): N 120.953 120.953 122.607 -1.654 RESID 136 (E): HA 4.524 4.524 4.848 -0.324 RESID 136 (E): CA 55.110 55.110 54.543 0.567 RESID 136 (E): CB 33.203 33.203 32.991 0.212 RESID 136 (E): H 8.648 8.648 9.210 -0.562 RESID 137 (Y): N 126.389 126.389 120.583 5.806 RESID 137 (Y): HA 4.706 4.706 4.484 0.222 RESID 137 (Y): CA 57.848 57.848 56.153 1.696 RESID 137 (Y): CB 38.406 38.406 39.187 -0.781 RESID 137 (Y): H 8.889 8.889 8.885 0.004 RESID 138 (V): N 127.128 127.128 122.326 4.802 RESID 138 (V): HA 4.273 4.273 4.594 -0.321 RESID 138 (V): CA 60.586 60.586 58.920 1.666 RESID 138 (V): CB 32.655 32.655 32.434 0.221 RESID 138 (V): H 7.828 7.828 8.343 -0.515 RESID 139 (P): HA 4.410 4.410 4.513 -0.103 RESID 139 (P): CA 63.872 63.872 63.254 0.618 RESID 139 (P): CB 32.107 32.107 30.939 1.168 RESID 140 (G): N 111.669 111.669 114.250 -2.581 RESID 140 (G): CA 46.073 46.073 45.055 1.018 RESID 140 (G): H 8.869 8.869 8.659 0.210 RESID 141 (S): N 113.461 113.461 115.282 -1.821 RESID 141 (S): HA 4.854 4.854 4.752 0.102 RESID 141 (S): CA 57.300 57.300 57.304 -0.004 RESID 141 (S): CB 65.789 65.789 65.289 0.500 RESID 141 (S): H 7.852 7.852 7.844 0.008 RESID 142 (T): N 117.213 117.213 118.035 -0.822 RESID 142 (T): HA 4.424 4.424 3.978 0.446 RESID 142 (T): CA 60.586 60.586 62.243 -1.657 RESID 142 (T): CB 66.884 66.884 67.012 -0.128 RESID 142 (T): H 8.722 8.722 8.393 0.329 RESID 143 (S): N 114.963 114.963 116.218 -1.255 RESID 143 (S): HA 5.512 5.512 5.377 0.135 RESID 143 (S): CA 56.753 56.753 57.090 -0.337 RESID 143 (S): CB 66.337 66.337 66.804 -0.467 RESID 143 (S): H 7.856 7.856 8.230 -0.374 RESID 144 (M): N 123.663 123.663 120.117 3.546 RESID 144 (M): HA 4.811 4.811 4.877 -0.066 RESID 144 (M): CA 54.014 54.014 54.780 -0.766 RESID 144 (M): CB 37.036 37.036 37.088 -0.052 RESID 144 (M): H 9.000 9.000 8.563 0.437 RESID 145 (K): N 125.649 125.649 124.302 1.347 RESID 145 (K): HA 4.735 4.735 5.068 -0.333 RESID 145 (K): CA 54.288 54.288 53.616 0.672 RESID 145 (K): CB 34.846 34.846 35.506 -0.660 RESID 145 (K): H 8.782 8.782 9.006 -0.224 RESID 146 (G): N 111.190 111.190 110.924 0.266 RESID 146 (G): CA 43.882 43.882 44.392 -0.510 RESID 146 (G): H 7.960 7.960 7.799 0.161 RESID 147 (I): N 119.909 119.909 120.203 -0.294 RESID 147 (I): HA 4.841 4.841 5.270 -0.429 RESID 147 (I): CA 58.396 58.396 59.087 -0.690 RESID 147 (I): CB 38.132 38.132 41.839 -3.707 RESID 147 (I): H 8.070 8.070 8.483 -0.413 RESID 148 (I): N 129.024 129.024 127.692 1.332 RESID 148 (I): HA 4.521 4.521 4.706 -0.185 RESID 148 (I): CA 59.217 59.217 60.117 -0.900 RESID 148 (I): CB 41.965 41.965 40.618 1.347 RESID 148 (I): H 9.848 9.848 9.520 0.328 RESID 149 (R): N 128.476 128.476 127.861 0.615 RESID 149 (R): HA 5.242 5.242 5.482 -0.240 RESID 149 (R): CA 53.193 53.193 53.822 -0.629 RESID 149 (R): CB 31.286 31.286 30.809 0.477 RESID 149 (R): H 8.847 8.847 9.270 -0.423 RESID 150 (V): N 117.388 117.388 121.162 -3.774 RESID 150 (V): HA 5.157 5.157 5.083 0.074 RESID 150 (V): CA 57.574 57.574 58.490 -0.916 RESID 150 (V): CB 34.024 34.024 34.054 -0.031 RESID 150 (V): H 8.866 8.866 8.679 0.187 RESID 151 (L): N 121.468 121.468 123.926 -2.458 RESID 151 (L): HA 4.420 4.420 4.445 -0.025 RESID 151 (L): CA 54.288 54.288 53.107 1.181 RESID 151 (L): CB 44.430 44.430 41.944 2.486 RESID 151 (L): H 8.405 8.405 7.790 0.615 RESID 152 (N): N 127.400 127.400 124.318 3.082 RESID 152 (N): HA 4.682 4.682 4.692 -0.010 RESID 152 (N): CA 53.467 53.467 53.717 -0.250 RESID 152 (N): CB 35.941 35.941 38.520 -2.579 RESID 152 (N): H 9.019 9.019 8.567 0.452 RESID 153 (I): N 119.199 119.199 118.479 0.720 RESID 153 (I): HA 4.302 4.302 4.546 -0.244 RESID 153 (I): CA 61.408 61.408 60.560 0.848 RESID 153 (I): CB 39.227 39.227 38.654 0.573 RESID 153 (I): H 7.922 7.922 7.958 -0.036 RESID 154 (S): N 112.583 112.583 115.908 -3.325 RESID 154 (S): HA 4.535 4.535 4.719 -0.184 RESID 154 (S): CA 57.026 57.026 57.532 -0.506 RESID 154 (S): CB 65.515 65.515 65.437 0.078 RESID 154 (S): H 7.393 7.393 7.620 -0.227 RESID 155 (F): N 123.790 123.790 119.244 4.546 RESID 155 (F): HA 4.422 4.422 4.490 -0.068 RESID 155 (F): CA 60.312 60.312 58.721 1.591 RESID 155 (F): CB 38.953 38.953 39.007 -0.054 RESID 155 (F): H 8.744 8.744 8.396 0.348 RESID 156 (E): N 119.425 119.425 121.251 -1.826 RESID 156 (E): HA 4.279 4.279 4.345 -0.066 RESID 156 (E): CA 56.479 56.479 55.516 0.963 RESID 156 (E): CB 29.917 29.917 28.783 1.134 RESID 156 (E): H 8.365 8.365 7.205 1.160 RESID 157 (K): N 122.539 122.539 122.027 0.512 RESID 157 (K): HA 4.912 4.912 4.715 0.197 RESID 157 (K): CA 55.657 55.657 54.367 1.290 RESID 157 (K): CB 37.036 37.036 35.431 1.605 RESID 157 (K): H 8.172 8.172 8.033 0.139 RESID 158 (L): N 122.891 122.891 124.678 -1.787 RESID 158 (L): HA 4.380 4.380 4.633 -0.253 RESID 158 (L): CA 54.836 54.836 53.724 1.111 RESID 158 (L): CB 46.347 46.347 46.327 0.020 RESID 158 (L): H 8.542 8.542 8.670 -0.128 RESID 159 (V): N 123.985 123.985 124.289 -0.304 RESID 159 (V): HA 4.426 4.426 4.428 -0.002 RESID 159 (V): CA 61.134 61.134 60.699 0.435 RESID 159 (V): CB 33.477 33.477 31.439 2.038 RESID 159 (V): H 8.722 8.722 8.552 0.170 RESID 160 (Y): N 123.086 123.086 127.859 -4.773 RESID 160 (Y): HA 5.334 5.334 5.111 0.223 RESID 160 (Y): CA 55.383 55.383 57.075 -1.692 RESID 160 (Y): CB 42.239 42.239 41.240 0.999 RESID 160 (Y): H 9.036 9.036 9.023 0.013 RESID 161 (V): N 121.753 121.753 124.822 -3.069 RESID 161 (V): HA 4.394 4.394 4.972 -0.578 RESID 161 (V): CA 61.408 61.408 61.264 0.144 RESID 161 (V): CB 32.929 32.929 33.219 -0.290 RESID 161 (V): H 9.291 9.291 9.349 -0.058 RESID 162 (R): N 129.832 129.832 127.620 2.212 RESID 162 (R): HA 5.475 5.475 5.276 0.199 RESID 162 (R): CA 55.110 55.110 55.335 -0.225 RESID 162 (R): CB 31.286 31.286 33.412 -2.126 RESID 162 (R): H 8.857 8.857 9.314 -0.457 RESID 163 (M): N 125.116 125.116 122.340 2.776 RESID 163 (M): HA 5.978 5.978 5.444 0.534 RESID 163 (M): CA 53.193 53.193 53.857 -0.664 RESID 163 (M): CB 38.406 38.406 36.207 2.199 RESID 163 (M): H 9.483 9.483 8.673 0.810 RESID 164 (S): N 112.107 112.107 112.860 -0.753 RESID 164 (S): HA 4.554 4.554 4.400 0.154 RESID 164 (S): CA 57.026 57.026 57.474 -0.447 RESID 164 (S): CB 64.146 64.146 64.795 -0.649 RESID 164 (S): H 8.636 8.636 8.426 0.210 RESID 165 (L): N 128.731 128.731 127.094 1.637 RESID 165 (L): HA 4.874 4.874 4.675 0.199 RESID 165 (L): CA 54.288 54.288 54.329 -0.041 RESID 165 (L): CB 42.513 42.513 41.633 0.880 RESID 165 (L): H 9.082 9.082 8.543 0.539 RESID 166 (D): N 121.872 121.872 119.601 2.271 RESID 166 (D): HA 4.750 4.750 4.674 0.076 RESID 166 (D): CA 52.097 52.097 53.128 -1.031 RESID 166 (D): CB 40.049 40.049 43.417 -3.368 RESID 166 (D): H 8.276 8.276 7.216 1.060 RESID 167 (D): N 118.123 118.123 118.803 -0.680 RESID 167 (D): HA 4.136 4.136 4.605 -0.469 RESID 167 (D): CA 56.205 56.205 55.368 0.837 RESID 167 (D): CB 38.679 38.679 40.929 -2.250 RESID 167 (D): H 8.908 8.908 8.660 0.248 RESID 168 (W): N 108.312 108.312 115.229 -6.917 RESID 168 (W): HA 3.802 3.802 4.362 -0.560 RESID 168 (W): CA 58.669 58.669 57.929 0.740 RESID 168 (W): CB 24.166 24.166 26.337 -2.171 RESID 168 (W): H 8.260 8.260 7.770 0.490 RESID 169 (Q): N 123.579 123.579 117.691 5.888 RESID 169 (Q): HA 4.101 4.101 4.189 -0.088 RESID 169 (Q): CA 59.491 59.491 57.866 1.625 RESID 169 (Q): CB 28.548 28.548 29.022 -0.474 RESID 169 (Q): H 7.656 7.656 8.271 -0.615 RESID 170 (T): N 113.203 113.203 113.875 -0.672 RESID 170 (T): HA 4.487 4.487 4.713 -0.226 RESID 170 (T): CA 60.860 60.860 60.642 0.217 RESID 170 (T): CB 72.909 72.909 71.118 1.792 RESID 170 (T): H 9.892 9.892 7.617 2.275 RESID 171 (H): N 113.176 113.176 121.035 -7.859 RESID 171 (H): HA 5.393 5.393 5.594 -0.201 RESID 171 (H): CA 55.383 55.383 54.673 0.709 RESID 171 (H): CB 33.203 33.203 32.513 0.690 RESID 171 (H): H 7.870 7.870 8.293 -0.423 RESID 172 (Y): N 118.397 118.397 117.002 1.395 RESID 172 (Y): HA 4.750 4.750 4.868 -0.118 RESID 172 (Y): CA 57.300 57.300 55.434 1.866 RESID 172 (Y): CB 41.692 41.692 38.606 3.086 RESID 172 (Y): H 9.040 9.040 8.711 0.329 RESID 173 (D): N 124.367 124.367 121.713 2.654 RESID 173 (D): HA 5.653 5.653 4.648 1.005 RESID 173 (D): CA 53.467 53.467 56.102 -2.635 RESID 173 (D): CB 41.965 41.965 39.476 2.489 RESID 173 (D): H 8.454 8.454 8.731 -0.277 RESID 174 (I): N 125.740 125.740 121.138 4.602 RESID 174 (I): HA 4.227 4.227 4.108 0.119 RESID 174 (I): CA 60.586 60.586 60.596 -0.010 RESID 174 (I): CB 41.144 41.144 39.646 1.498 RESID 174 (I): H 9.567 9.567 8.805 0.762 RESID 175 (L): N 129.668 129.668 129.629 0.039 RESID 175 (L): HA 4.195 4.195 3.813 0.382 RESID 175 (L): CA 55.110 55.110 53.597 1.512 RESID 175 (L): CB 42.239 42.239 42.837 -0.599 RESID 175 (L): H 8.662 8.662 8.499 0.163 RESID 176 (A): N 132.270 132.270 130.345 1.925 RESID 176 (A): HA 4.711 4.711 4.454 0.257 RESID 176 (A): CA 51.550 51.550 51.739 -0.189 RESID 176 (A): CB 19.785 19.785 20.442 -0.657 RESID 176 (A): H 8.921 8.921 8.733 0.188 RESID 177 (E): N 120.299 120.299 121.615 -1.316 RESID 177 (E): HA 4.754 4.754 4.575 0.179 RESID 177 (E): CA 54.836 54.836 54.786 0.050 RESID 177 (E): CB 32.655 32.655 31.189 1.466 RESID 177 (E): H 9.131 9.131 8.215 0.916 RESID 178 (Y): N 127.129 127.129 125.710 1.419 RESID 178 (Y): HA 3.272 3.272 3.469 -0.197 RESID 178 (Y): CA 58.396 58.396 57.837 0.559 RESID 178 (Y): CB 38.132 38.132 38.660 -0.528 RESID 178 (Y): H 9.078 9.078 8.683 0.395 RESID 179 (V): N 132.469 132.469 129.515 2.954 RESID 179 (V): HA 3.935 3.935 4.058 -0.123 RESID 179 (V): CA 59.765 59.765 59.566 0.199 RESID 179 (V): CB 31.012 31.012 32.263 -1.251 RESID 179 (V): H 7.741 7.741 8.162 -0.421 RESID 180 (P): HA 3.996 3.996 4.043 -0.047 RESID 180 (P): CA 63.598 63.598 63.791 -0.193 RESID 180 (P): CB 32.107 32.107 30.893 1.214 RESID 181 (N): N 115.296 115.296 119.010 -3.714 RESID 181 (N): HA 4.488 4.488 4.441 0.047 RESID 181 (N): CA 54.562 54.562 54.420 0.142 RESID 181 (N): CB 37.584 37.584 37.293 0.291 RESID 181 (N): H 8.698 8.698 8.552 0.146 RESID 182 (S): N 112.170 112.170 112.575 -0.405 RESID 182 (S): HA 4.150 4.150 4.346 -0.196 RESID 182 (S): CA 59.491 59.491 60.162 -0.671 RESID 182 (S): CB 63.872 63.872 63.790 0.082 RESID 182 (S): H 7.754 7.754 7.818 -0.064 RESID 183 (C): N 124.382 124.382 119.945 4.437 RESID 183 (C): HA 5.252 5.252 5.055 0.197 RESID 183 (C): CA 59.217 59.217 59.104 0.113 RESID 183 (C): CB 28.548 28.548 29.780 -1.232 RESID 183 (C): H 8.115 8.115 7.498 0.617 RESID 184 (D): N 130.284 130.284 123.449 6.835 RESID 184 (D): HA 4.894 4.894 4.757 0.137 RESID 184 (D): CA 52.371 52.371 54.063 -1.692 RESID 184 (D): CB 40.322 40.322 41.490 -1.168 RESID 184 (D): H 8.748 8.748 8.274 0.473 RESID 185 (G): N 113.783 113.783 111.608 2.175 RESID 185 (G): CA 45.799 45.799 46.717 -0.918 RESID 185 (G): H 8.727 8.727 8.824 -0.097 RESID 186 (E): N 120.957 120.957 120.480 0.477 RESID 186 (E): HA 4.417 4.417 4.393 0.024 RESID 186 (E): CA 58.122 58.122 57.999 0.123 RESID 186 (E): CB 31.834 31.834 31.036 0.798 RESID 186 (E): H 8.075 8.075 8.458 -0.383 RESID 187 (T): N 111.439 111.439 109.314 2.125 RESID 187 (T): HA 5.408 5.408 5.106 0.302 RESID 187 (T): CA 59.765 59.765 59.967 -0.202 RESID 187 (T): CB 74.004 74.004 72.450 1.554 RESID 187 (T): H 8.859 8.859 7.572 1.286 RESID 188 (D): N 117.200 117.200 118.651 -1.451 RESID 188 (D): HA 4.929 4.929 5.106 -0.177 RESID 188 (D): CA 53.740 53.740 54.259 -0.519 RESID 188 (D): CB 47.442 47.442 45.702 1.740 RESID 188 (D): H 8.265 8.265 8.738 -0.473 RESID 189 (Q): N 114.492 114.492 118.660 -4.168 RESID 189 (Q): HA 5.647 5.647 5.693 -0.046 RESID 189 (Q): CA 54.288 54.288 54.676 -0.388 RESID 189 (Q): CB 32.381 32.381 32.234 0.147 RESID 189 (Q): H 8.130 8.130 8.468 -0.338 RESID 190 (F): N 118.210 118.210 123.304 -5.094 RESID 190 (F): HA 5.087 5.087 5.550 -0.463 RESID 190 (F): CA 55.931 55.931 56.003 -0.072 RESID 190 (F): CB 44.156 44.156 43.591 0.565 RESID 190 (F): H 9.135 9.135 9.502 -0.367 RESID 191 (S): N 117.213 117.213 115.483 1.730 RESID 191 (S): HA 5.711 5.711 5.848 -0.137 RESID 191 (S): CA 56.205 56.205 56.715 -0.510 RESID 191 (S): CB 67.158 67.158 66.731 0.427 RESID 191 (S): H 10.154 10.154 9.165 0.989 RESID 192 (F): N 116.627 116.627 116.494 0.133 RESID 192 (F): HA 5.079 5.079 4.998 0.081 RESID 192 (F): CA 56.205 56.205 56.640 -0.435 RESID 192 (F): CB 41.418 41.418 41.191 0.227 RESID 192 (F): H 8.370 8.370 8.688 -0.318 RESID 193 (K): N 120.052 120.052 117.656 2.396 RESID 193 (K): HA 4.993 4.993 5.307 -0.314 RESID 193 (K): CA 54.836 54.836 54.233 0.603 RESID 193 (K): CB 36.215 36.215 36.294 -0.079 RESID 193 (K): H 8.258 8.258 8.254 0.004 RESID 194 (I): N 122.112 122.112 117.910 4.202 RESID 194 (I): HA 4.297 4.297 4.767 -0.470 RESID 194 (I): CA 60.312 60.312 58.967 1.345 RESID 194 (I): CB 42.787 42.787 41.596 1.190 RESID 194 (I): H 8.506 8.506 7.725 0.781 RESID 195 (S): N 120.869 120.869 115.741 5.128 RESID 195 (S): HA 5.037 5.037 4.514 0.523 RESID 195 (S): CA 57.026 57.026 58.446 -1.420 RESID 195 (S): CB 65.241 65.241 63.972 1.269 RESID 195 (S): H 8.476 8.476 8.227 0.249 RESID 196 (L): N 124.651 124.651 120.506 4.145 RESID 196 (L): HA 4.727 4.727 4.234 0.493 RESID 196 (L): CA 54.014 54.014 56.042 -2.028 RESID 196 (L): CB 43.608 43.608 41.847 1.761 RESID 196 (L): H 8.235 8.235 8.236 -0.001 RESID 197 (V): N 118.330 118.330 111.430 6.900 RESID 197 (V): HA 4.678 4.678 4.461 0.217 RESID 197 (V): CA 58.396 58.396 58.742 -0.346 RESID 197 (V): CB 32.107 32.107 33.020 -0.913 RESID 197 (V): H 8.085 8.085 7.650 0.435 RESID 198 (P): HA 4.574 4.574 4.299 0.275 RESID 198 (P): CA 62.503 62.503 65.931 -3.428 RESID 198 (P): CB 32.381 32.381 29.687 2.694 RESID 199 (P): HA 4.463 4.463 4.084 0.379 RESID 199 (P): CA 63.872 63.872 64.574 -0.702 RESID 199 (P): CB 33.203 33.203 31.218 1.985 RESID 200 (Y): N 123.827 123.827 115.550 8.277 RESID 200 (Y): HA 4.307 4.307 4.627 -0.320 RESID 200 (Y): CA 58.669 58.669 58.760 -0.091 RESID 200 (Y): CB 38.406 38.406 39.651 -1.245 RESID 200 (Y): H 8.639 8.639 7.864 0.775 RESID 201 (Q): N 119.372 119.372 118.784 0.588 RESID 201 (Q): HA 3.944 3.944 4.541 -0.597 RESID 201 (Q): CA 54.836 54.836 55.387 -0.551 RESID 201 (Q): CB 28.000 28.000 30.332 -2.333 RESID 201 (Q): H 7.122 7.122 7.662 -0.540 RESID 202 (K): N 123.738 123.738 126.073 -2.335 RESID 202 (K): HA 4.135 4.135 4.671 -0.536 RESID 202 (K): CA 55.110 55.110 55.273 -0.163 RESID 202 (K): CB 34.298 34.298 32.475 1.823 RESID 202 (K): H 7.218 7.218 8.652 -1.434 RESID 203 (D): N 122.644 122.644 118.654 3.990 RESID 203 (D): HA 4.422 4.422 4.580 -0.158 RESID 203 (D): CA 56.205 56.205 54.335 1.870 RESID 203 (D): CB 41.692 41.692 40.911 0.781 RESID 203 (D): H 8.812 8.812 8.036 0.776 RESID 204 (G): N 114.956 114.956 109.544 5.412 RESID 204 (G): CA 45.525 45.525 45.139 0.386 RESID 204 (G): H 9.092 9.092 7.901 1.191 RESID 205 (S): N 117.200 117.200 116.210 0.990 RESID 205 (S): HA 4.463 4.463 4.219 0.244 RESID 205 (S): CA 59.765 59.765 60.088 -0.323 RESID 205 (S): CB 64.146 64.146 63.467 0.679 RESID 205 (S): H 7.865 7.865 8.381 -0.516 RESID 206 (K): N 122.239 122.239 117.650 4.589 RESID 206 (K): HA 5.315 5.315 4.320 0.995 RESID 206 (K): CA 55.110 55.110 56.704 -1.594 RESID 206 (K): CB 35.393 35.393 31.737 3.656 RESID 206 (K): H 8.603 8.603 7.835 0.768 RESID 207 (V): N 121.460 121.460 122.525 -1.065 RESID 207 (V): HA 4.541 4.541 4.618 -0.077 RESID 207 (V): CA 60.586 60.586 60.270 0.316 RESID 207 (V): CB 35.120 35.120 36.103 -0.983 RESID 207 (V): H 8.955 8.955 8.018 0.937 RESID 208 (E): N 124.434 124.434 126.473 -2.039 RESID 208 (E): HA 5.900 5.900 5.874 0.026 RESID 208 (E): CA 54.288 54.288 53.736 0.552 RESID 208 (E): CB 35.120 35.120 33.887 1.233 RESID 208 (E): H 8.220 8.220 8.744 -0.524 RESID 209 (F): N 115.263 115.263 117.596 -2.333 RESID 209 (F): HA 6.474 6.474 5.976 0.498 RESID 209 (F): CA 56.205 56.205 56.155 0.050 RESID 209 (F): CB 42.513 42.513 42.514 -0.001 RESID 209 (F): H 9.581 9.581 7.933 1.648 RESID 210 (C): N 115.055 115.055 117.781 -2.726 RESID 210 (C): HA 5.133 5.133 5.033 0.100 RESID 210 (C): CA 55.931 55.931 57.248 -1.317 RESID 210 (C): CB 30.738 30.738 32.742 -2.003 RESID 210 (C): H 9.632 9.632 9.425 0.207 RESID 211 (I): N 120.292 120.292 122.465 -2.173 RESID 211 (I): HA 4.826 4.826 5.058 -0.232 RESID 211 (I): CA 60.860 60.860 60.238 0.622 RESID 211 (I): CB 41.418 41.418 39.999 1.419 RESID 211 (I): H 9.042 9.042 8.721 0.321 RESID 212 (R): N 128.279 128.279 128.278 0.001 RESID 212 (R): HA 4.210 4.210 3.747 0.463 RESID 212 (R): CA 54.562 54.562 54.424 0.138 RESID 212 (R): CB 32.929 32.929 30.280 2.649 RESID 212 (R): H 9.115 9.115 9.042 0.073 RESID 213 (Y): N 129.561 129.561 130.363 -0.802 RESID 213 (Y): HA 5.469 5.469 5.439 0.030 RESID 213 (Y): CA 52.645 52.645 54.645 -2.001 RESID 213 (Y): CB 39.501 39.501 38.685 0.816 RESID 213 (Y): H 9.255 9.255 8.904 0.351 RESID 214 (E): N 127.490 127.490 129.163 -1.673 RESID 214 (E): HA 4.528 4.528 4.313 0.215 RESID 214 (E): CA 55.931 55.931 56.142 -0.211 RESID 214 (E): CB 30.738 30.738 30.294 0.445 RESID 214 (E): H 9.442 9.442 8.285 1.157 RESID 215 (T): N 112.986 112.986 116.725 -3.739 RESID 215 (T): HA 5.064 5.064 5.063 0.001 RESID 215 (T): CA 59.765 59.765 58.867 0.898 RESID 215 (T): CB 73.183 73.183 71.383 1.800 RESID 215 (T): H 7.566 7.566 8.592 -1.026 RESID 216 (S): N 113.374 113.374 116.375 -3.001 RESID 216 (S): HA 4.360 4.360 4.274 0.086 RESID 216 (S): CA 60.039 60.039 61.076 -1.037 RESID 216 (S): CB 62.777 62.777 62.880 -0.103 RESID 216 (S): H 8.069 8.069 8.365 -0.296 RESID 217 (V): N 112.866 112.866 114.083 -1.217 RESID 217 (V): HA 4.534 4.534 4.543 -0.009 RESID 217 (V): CA 60.586 60.586 61.054 -0.468 RESID 217 (V): CB 31.286 31.286 31.288 -0.002 RESID 217 (V): H 7.965 7.965 7.186 0.779 RESID 218 (G): N 109.366 109.366 109.428 -0.062 RESID 218 (G): CA 44.430 44.430 44.275 0.155 RESID 218 (G): H 6.900 6.900 7.525 -0.625 RESID 219 (T): N 119.025 119.025 117.498 1.527 RESID 219 (T): HA 4.779 4.779 4.890 -0.111 RESID 219 (T): CA 61.682 61.682 62.907 -1.225 RESID 219 (T): CB 69.897 69.897 69.331 0.566 RESID 219 (T): H 8.128 8.128 8.081 0.047 RESID 220 (F): N 127.441 127.441 127.976 -0.535 RESID 220 (F): HA 4.859 4.859 4.797 0.062 RESID 220 (F): CA 56.753 56.753 56.694 0.059 RESID 220 (F): CB 41.418 41.418 40.275 1.143 RESID 220 (F): H 9.157 9.157 9.399 -0.242 RESID 221 (W): N 123.708 123.708 126.676 -2.968 RESID 221 (W): HA 5.606 5.606 5.168 0.438 RESID 221 (W): CA 55.931 55.931 57.055 -1.124 RESID 221 (W): CB 31.012 31.012 30.266 0.746 RESID 221 (W): H 9.078 9.078 8.730 0.348 RESID 222 (S): N 118.923 118.923 120.397 -1.474 RESID 222 (S): HA 5.132 5.132 4.589 0.543 RESID 222 (S): CA 57.026 57.026 57.974 -0.948 RESID 222 (S): CB 64.968 64.968 62.836 2.132 RESID 222 (S): H 9.642 9.642 9.106 0.536 RESID 223 (N): N 124.936 124.936 125.690 -0.754 RESID 223 (N): HA 4.670 4.670 4.604 0.066 RESID 223 (N): CA 51.550 51.550 52.587 -1.037 RESID 223 (N): CB 37.858 37.858 41.505 -3.647 RESID 223 (N): H 9.004 9.004 8.025 0.979 RESID 224 (N): HA 4.190 4.190 4.599 -0.409 RESID 224 (N): CA 52.371 52.371 52.204 0.167 RESID 224 (N): CB 35.667 35.667 40.293 -4.626 RESID 225 (N): N 115.920 115.920 118.434 -2.514 RESID 225 (N): HA 4.327 4.327 4.568 -0.241 RESID 225 (N): CA 54.288 54.288 53.301 0.987 RESID 225 (N): CB 37.310 37.310 36.884 0.426 RESID 225 (N): H 8.768 8.768 8.728 0.040 RESID 226 (G): N 104.550 104.550 115.806 -11.256 RESID 226 (G): CA 45.251 45.251 45.174 0.077 RESID 226 (G): H 7.444 7.444 8.314 -0.870 RESID 227 (T): N 111.964 111.964 117.387 -5.423 RESID 227 (T): HA 4.298 4.298 4.370 -0.072 RESID 227 (T): CA 61.682 61.682 60.896 0.786 RESID 227 (T): CB 70.444 70.444 70.648 -0.204 RESID 227 (T): H 7.176 7.176 7.715 -0.539 RESID 228 (N): HA 4.015 4.015 4.574 -0.559 RESID 228 (N): CA 55.110 55.110 55.602 -0.492 RESID 228 (N): CB 38.406 38.406 40.183 -1.777 RESID 229 (Y): N 119.605 119.605 117.555 2.050 RESID 229 (Y): HA 3.896 3.896 4.302 -0.406 RESID 229 (Y): CA 58.669 58.669 56.002 2.667 RESID 229 (Y): CB 37.036 37.036 38.190 -1.154 RESID 229 (Y): H 8.355 8.355 7.608 0.747 RESID 230 (T): N 118.972 118.972 120.097 -1.125 RESID 230 (T): HA 5.558 5.558 5.013 0.545 RESID 230 (T): CA 62.503 62.503 63.267 -0.764 RESID 230 (T): CB 70.444 70.444 69.666 0.778 RESID 230 (T): H 8.069 8.069 8.284 -0.215 RESID 231 (L): N 125.108 125.108 127.401 -2.293 RESID 231 (L): HA 5.262 5.262 5.232 0.030 RESID 231 (L): CA 53.193 53.193 54.142 -0.949 RESID 231 (L): CB 46.347 46.347 45.325 1.022 RESID 231 (L): H 9.366 9.366 8.775 0.591 RESID 232 (V): N 118.868 118.868 119.051 -0.183 RESID 232 (V): HA 4.981 4.981 4.440 0.541 RESID 232 (V): CA 59.491 59.491 60.660 -1.169 RESID 232 (V): CB 35.120 35.120 31.230 3.890 RESID 232 (V): H 9.057 9.057 8.430 0.627 RESID 233 (C): N 127.646 127.646 127.444 0.202 RESID 233 (C): HA 5.037 5.037 4.242 0.795 RESID 233 (C): CA 58.122 58.122 60.764 -2.642 RESID 233 (C): CB 27.452 27.452 25.655 1.797 RESID 233 (C): H 8.975 8.975 8.789 0.186 RESID 234 (Q): N 127.581 127.581 122.145 5.436 RESID 234 (Q): HA 5.188 5.188 4.631 0.557 RESID 234 (Q): CA 54.014 54.014 54.015 -0.001 RESID 234 (Q): CB 32.655 32.655 31.216 1.439 RESID 234 (Q): H 9.224 9.224 8.203 1.021 RESID 235 (K): N 124.479 124.479 120.127 4.352 RESID 235 (K): HA 4.030 4.030 4.910 -0.880 RESID 235 (K): CA 56.753 56.753 53.614 3.139 RESID 235 (K): CB 33.203 33.203 34.867 -1.664 RESID 235 (K): H 8.909 8.909 8.512 0.397 RESID 236 (K): N 127.561 127.561 122.279 5.282 RESID 236 (K): HA 4.066 4.066 4.219 -0.153 RESID 236 (K): CA 56.752 56.752 58.574 -1.822 RESID 236 (K): CB 33.395 33.395 32.864 0.531 RESID 236 (K): H 8.419 8.419 8.653 -0.234 N HA C CA CB H RESID 102 (Q): 0.853 0.033 ----- 0.206 1.150 0.153 RESID 103 (T): -3.190 0.371 ----- -1.527 1.504 -0.098 RESID 104 (E): 0.621 -0.189 ----- 2.063 -0.914 0.458 RESID 105 (E): 0.890 0.535 ----- -1.065 3.179 -0.098 RESID 106 (Y): -0.048 1.029 ----- -1.158 5.525 -0.185 RESID 107 (V): 3.081 0.190 ----- -0.526 0.283 1.278 RESID 108 (L): -3.433 0.393 ----- -1.580 0.246 -0.408 RESID 109 (S): -2.865 -0.009 ----- -2.247 0.699 0.292 RESID 110 (P): ----- 0.177 ----- -5.881 -1.264 ----- RESID 111 (L): -1.554 0.171 ----- -1.794 -0.926 -0.596 RESID 112 (F): 1.128 0.179 ----- -1.050 -0.339 -0.346 RESID 113 (D): -0.273 0.051 ----- -1.379 0.566 0.188 RESID 114 (L): 2.291 -0.075 ----- 1.533 -4.182 0.226 RESID 115 (P): ----- -0.013 ----- 0.301 0.594 ----- RESID 116 (A): -0.451 -0.033 ----- 0.746 0.108 1.050 RESID 117 (S): -2.282 0.146 ----- -0.465 2.693 0.129 RESID 118 (K): -0.672 -0.139 ----- 0.209 -0.654 0.260 RESID 119 (E): -1.646 -0.159 ----- 0.664 -0.563 0.774 RESID 120 (D): 2.192 -0.160 ----- 0.054 1.213 -0.788 RESID 121 (L): -0.836 -0.222 ----- 1.058 -0.694 0.039 RESID 122 (M): -1.846 0.242 ----- -1.060 -1.542 0.220 RESID 123 (Q): 2.413 0.041 ----- 0.765 -0.006 -0.561 RESID 124 (Q): 2.495 -0.207 ----- 2.337 -0.859 0.169 RESID 125 (L): 0.673 -0.539 ----- 1.212 0.774 0.601 RESID 126 (Q): -1.804 -0.411 ----- 1.490 -0.770 -0.417 RESID 127 (V): -2.039 -0.242 ----- 0.875 -0.480 -0.759 RESID 128 (Q): -1.748 -0.365 ----- 3.494 4.254 0.219 RESID 129 (K): -6.250 -0.299 ----- 1.795 -1.106 1.073 RESID 130 (A): -0.051 0.462 ----- 0.084 2.744 0.213 RESID 131 (M): -5.585 -0.855 ----- 2.143 -0.120 -0.321 RESID 132 (L): -0.942 -0.317 ----- 0.445 0.284 -1.760 RESID 133 (E): 2.764 -0.077 ----- -0.173 0.444 0.205 RESID 134 (S): -3.111 -0.096 ----- -0.423 -1.548 0.125 RESID 135 (T): -5.389 -0.166 ----- -1.406 1.780 -0.273 RESID 136 (E): -1.654 -0.324 ----- 0.567 0.212 -0.562 RESID 137 (Y): 5.806 0.222 ----- 1.696 -0.781 0.004 RESID 138 (V): 4.802 -0.321 ----- 1.666 0.221 -0.515 RESID 139 (P): ----- -0.103 ----- 0.618 1.168 ----- RESID 140 (G): -2.581 ----- ----- 1.018 ----- 0.210 RESID 141 (S): -1.821 0.102 ----- -0.004 0.500 0.008 RESID 142 (T): -0.822 0.446 ----- -1.657 -0.128 0.329 RESID 143 (S): -1.255 0.135 ----- -0.337 -0.467 -0.374 RESID 144 (M): 3.546 -0.066 ----- -0.766 -0.052 0.437 RESID 145 (K): 1.347 -0.333 ----- 0.672 -0.660 -0.224 RESID 146 (G): 0.266 ----- ----- -0.510 ----- 0.161 RESID 147 (I): -0.294 -0.429 ----- -0.690 -3.707 -0.413 RESID 148 (I): 1.332 -0.185 ----- -0.900 1.347 0.328 RESID 149 (R): 0.615 -0.240 ----- -0.629 0.477 -0.423 RESID 150 (V): -3.774 0.074 ----- -0.916 -0.031 0.187 RESID 151 (L): -2.458 -0.025 ----- 1.181 2.486 0.615 RESID 152 (N): 3.082 -0.010 ----- -0.250 -2.579 0.452 RESID 153 (I): 0.720 -0.244 ----- 0.848 0.573 -0.036 RESID 154 (S): -3.325 -0.184 ----- -0.506 0.078 -0.227 RESID 155 (F): 4.546 -0.068 ----- 1.591 -0.054 0.348 RESID 156 (E): -1.826 -0.066 ----- 0.963 1.134 1.160 RESID 157 (K): 0.512 0.197 ----- 1.290 1.605 0.139 RESID 158 (L): -1.787 -0.253 ----- 1.111 0.020 -0.128 RESID 159 (V): -0.304 -0.002 ----- 0.435 2.038 0.170 RESID 160 (Y): -4.773 0.223 ----- -1.692 0.999 0.013 RESID 161 (V): -3.069 -0.578 ----- 0.144 -0.290 -0.058 RESID 162 (R): 2.212 0.199 ----- -0.225 -2.126 -0.457 RESID 163 (M): 2.776 0.534 ----- -0.664 2.199 0.810 RESID 164 (S): -0.753 0.154 ----- -0.447 -0.649 0.210 RESID 165 (L): 1.637 0.199 ----- -0.041 0.880 0.539 RESID 166 (D): 2.271 0.076 ----- -1.031 -3.368 1.060 RESID 167 (D): -0.680 -0.469 ----- 0.837 -2.250 0.248 RESID 168 (W): -6.917 -0.560 ----- 0.740 -2.171 0.490 RESID 169 (Q): 5.888 -0.088 ----- 1.625 -0.474 -0.615 RESID 170 (T): -0.672 -0.226 ----- 0.217 1.792 2.275 RESID 171 (H): -7.859 -0.201 ----- 0.709 0.690 -0.423 RESID 172 (Y): 1.395 -0.118 ----- 1.866 3.086 0.329 RESID 173 (D): 2.654 1.005 ----- -2.635 2.489 -0.277 RESID 174 (I): 4.602 0.119 ----- -0.010 1.498 0.762 RESID 175 (L): 0.039 0.382 ----- 1.512 -0.599 0.163 RESID 176 (A): 1.925 0.257 ----- -0.189 -0.657 0.188 RESID 177 (E): -1.316 0.179 ----- 0.050 1.466 0.916 RESID 178 (Y): 1.419 -0.197 ----- 0.559 -0.528 0.395 RESID 179 (V): 2.954 -0.123 ----- 0.199 -1.251 -0.421 RESID 180 (P): ----- -0.047 ----- -0.193 1.214 ----- RESID 181 (N): -3.714 0.047 ----- 0.142 0.291 0.146 RESID 182 (S): -0.405 -0.196 ----- -0.671 0.082 -0.064 RESID 183 (C): 4.437 0.197 ----- 0.113 -1.232 0.617 RESID 184 (D): 6.835 0.137 ----- -1.692 -1.168 0.473 RESID 185 (G): 2.175 ----- ----- -0.918 ----- -0.097 RESID 186 (E): 0.477 0.024 ----- 0.123 0.798 -0.383 RESID 187 (T): 2.125 0.302 ----- -0.202 1.554 1.286 RESID 188 (D): -1.451 -0.177 ----- -0.519 1.740 -0.473 RESID 189 (Q): -4.168 -0.046 ----- -0.388 0.147 -0.338 RESID 190 (F): -5.094 -0.463 ----- -0.072 0.565 -0.367 RESID 191 (S): 1.730 -0.137 ----- -0.510 0.427 0.989 RESID 192 (F): 0.133 0.081 ----- -0.435 0.227 -0.318 RESID 193 (K): 2.396 -0.314 ----- 0.603 -0.079 0.004 RESID 194 (I): 4.202 -0.470 ----- 1.345 1.190 0.781 RESID 195 (S): 5.128 0.523 ----- -1.420 1.269 0.249 RESID 196 (L): 4.145 0.493 ----- -2.028 1.761 -0.001 RESID 197 (V): 6.900 0.217 ----- -0.346 -0.913 0.435 RESID 198 (P): ----- 0.275 ----- -3.428 2.694 ----- RESID 199 (P): ----- 0.379 ----- -0.702 1.985 ----- RESID 200 (Y): 8.277 -0.320 ----- -0.091 -1.245 0.775 RESID 201 (Q): 0.588 -0.597 ----- -0.551 -2.333 -0.540 RESID 202 (K): -2.335 -0.536 ----- -0.163 1.823 -1.434 RESID 203 (D): 3.990 -0.158 ----- 1.870 0.781 0.776 RESID 204 (G): 5.412 ----- ----- 0.386 ----- 1.191 RESID 205 (S): 0.990 0.244 ----- -0.323 0.679 -0.516 RESID 206 (K): 4.589 0.995 ----- -1.594 3.656 0.768 RESID 207 (V): -1.065 -0.077 ----- 0.316 -0.983 0.937 RESID 208 (E): -2.039 0.026 ----- 0.552 1.233 -0.524 RESID 209 (F): -2.333 0.498 ----- 0.050 -0.001 1.648 RESID 210 (C): -2.726 0.100 ----- -1.317 -2.003 0.207 RESID 211 (I): -2.173 -0.232 ----- 0.622 1.419 0.321 RESID 212 (R): 0.001 0.463 ----- 0.138 2.649 0.073 RESID 213 (Y): -0.802 0.030 ----- -2.001 0.816 0.351 RESID 214 (E): -1.673 0.215 ----- -0.211 0.445 1.157 RESID 215 (T): -3.739 0.001 ----- 0.898 1.800 -1.026 RESID 216 (S): -3.001 0.086 ----- -1.037 -0.103 -0.296 RESID 217 (V): -1.217 -0.009 ----- -0.468 -0.002 0.779 RESID 218 (G): -0.062 ----- ----- 0.155 ----- -0.625 RESID 219 (T): 1.527 -0.111 ----- -1.225 0.566 0.047 RESID 220 (F): -0.535 0.062 ----- 0.059 1.143 -0.242 RESID 221 (W): -2.968 0.438 ----- -1.124 0.746 0.348 RESID 222 (S): -1.474 0.543 ----- -0.948 2.132 0.536 RESID 223 (N): -0.754 0.066 ----- -1.037 -3.647 0.979 RESID 224 (N): ----- -0.409 ----- 0.167 -4.626 ----- RESID 225 (N): -2.514 -0.241 ----- 0.987 0.426 0.040 RESID 226 (G): -11.256 ----- ----- 0.077 ----- -0.870 RESID 227 (T): -5.423 -0.072 ----- 0.786 -0.204 -0.539 RESID 228 (N): ----- -0.559 ----- -0.492 -1.777 ----- RESID 229 (Y): 2.050 -0.406 ----- 2.667 -1.154 0.747 RESID 230 (T): -1.125 0.545 ----- -0.764 0.778 -0.215 RESID 231 (L): -2.293 0.030 ----- -0.949 1.022 0.591 RESID 232 (V): -0.183 0.541 ----- -1.169 3.890 0.627 RESID 233 (C): 0.202 0.795 ----- -2.642 1.797 0.186 RESID 234 (Q): 5.436 0.557 ----- -0.001 1.439 1.021 RESID 235 (K): 4.352 -0.880 ----- 3.139 -1.664 0.397 RESID 236 (K): 5.282 -0.153 ----- -1.822 0.531 -0.234 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 127 Average Difference: 0.011 +/- 3.236 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 130 Average Difference: -0.006 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 136 Average Difference: 0.087 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.662 ppm Count: 130 Average Difference: -0.290 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 127 Average Difference: -0.152 +/- 0.603 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.322 0.083 RESID 101 (M): CA 55.657 55.657 56.751 -1.094 RESID 101 (M): CB 32.655 32.655 32.715 -0.060 RESID 102 (Q): N 122.307 122.307 119.716 2.591 RESID 102 (Q): HA 4.371 4.371 4.303 0.068 RESID 102 (Q): CA 55.931 55.931 55.799 0.132 RESID 102 (Q): CB 29.369 29.369 29.168 0.201 RESID 102 (Q): H 8.489 8.489 7.742 0.747 RESID 103 (T): N 116.150 116.150 116.413 -0.263 RESID 103 (T): HA 4.296 4.296 4.157 0.139 RESID 103 (T): CA 61.955 61.955 61.178 0.777 RESID 103 (T): CB 69.897 69.897 69.716 0.181 RESID 103 (T): H 8.182 8.182 8.415 -0.233 RESID 104 (E): N 123.445 123.445 121.730 1.715 RESID 104 (E): HA 4.281 4.281 3.978 0.303 RESID 104 (E): CA 56.205 56.205 57.729 -1.524 RESID 104 (E): CB 30.464 30.464 28.929 1.535 RESID 104 (E): H 8.423 8.423 8.504 -0.081 RESID 105 (E): N 122.562 122.562 124.348 -1.786 RESID 105 (E): HA 4.351 4.351 4.210 0.141 RESID 105 (E): CA 55.931 55.931 54.052 1.879 RESID 105 (E): CB 32.107 32.107 32.619 -0.512 RESID 105 (E): H 8.340 8.340 7.722 0.618 RESID 106 (Y): N 120.557 120.557 124.297 -3.740 RESID 106 (Y): HA 5.020 5.020 4.200 0.820 RESID 106 (Y): CA 57.300 57.300 57.316 -0.016 RESID 106 (Y): CB 41.692 41.692 37.426 4.266 RESID 106 (Y): H 8.287 8.287 8.139 0.148 RESID 107 (V): N 117.827 117.827 118.582 -0.755 RESID 107 (V): HA 4.613 4.613 4.562 0.051 RESID 107 (V): CA 59.491 59.491 60.255 -0.764 RESID 107 (V): CB 35.393 35.393 34.637 0.756 RESID 107 (V): H 9.187 9.187 7.845 1.342 RESID 108 (L): N 122.337 122.337 126.580 -4.243 RESID 108 (L): HA 5.007 5.007 4.735 0.272 RESID 108 (L): CA 53.193 53.193 54.696 -1.503 RESID 108 (L): CB 43.882 43.882 43.229 0.653 RESID 108 (L): H 8.287 8.287 8.680 -0.393 RESID 109 (S): N 118.013 118.013 122.545 -4.532 RESID 109 (S): HA 4.851 4.851 4.778 0.073 RESID 109 (S): CA 54.562 54.562 56.051 -1.490 RESID 109 (S): CB 64.420 64.420 63.049 1.371 RESID 109 (S): H 8.974 8.974 8.671 0.303 RESID 110 (P): HA 4.643 4.643 4.544 0.099 RESID 110 (P): CA 55.902 55.902 61.539 -5.637 RESID 110 (P): CB 30.672 30.672 32.465 -1.793 RESID 111 (L): N 122.242 122.242 122.776 -0.534 RESID 111 (L): HA 4.664 4.664 4.526 0.138 RESID 111 (L): CA 53.193 53.193 54.883 -1.690 RESID 111 (L): CB 40.870 40.870 42.290 -1.420 RESID 111 (L): H 8.460 8.460 8.388 0.072 RESID 112 (F): N 114.591 114.591 113.206 1.385 RESID 112 (F): HA 4.976 4.976 4.772 0.204 RESID 112 (F): CA 54.288 54.288 55.419 -1.131 RESID 112 (F): CB 40.596 40.596 40.481 0.115 RESID 112 (F): H 6.530 6.530 7.074 -0.544 RESID 113 (D): N 120.637 120.637 121.169 -0.532 RESID 113 (D): HA 4.982 4.982 4.978 0.004 RESID 113 (D): CA 52.919 52.919 54.027 -1.108 RESID 113 (D): CB 43.335 43.335 42.918 0.417 RESID 113 (D): H 8.851 8.851 8.866 -0.015 RESID 114 (L): N 122.704 122.704 122.989 -0.285 RESID 114 (L): HA 4.831 4.831 4.950 -0.119 RESID 114 (L): CA 52.919 52.919 51.413 1.506 RESID 114 (L): CB 41.144 41.144 43.441 -2.297 RESID 114 (L): H 8.588 8.588 8.448 0.140 RESID 115 (P): HA 4.447 4.447 4.654 -0.207 RESID 115 (P): CA 63.598 63.598 63.009 0.589 RESID 115 (P): CB 31.560 31.560 31.802 -0.242 RESID 116 (A): N 126.266 126.266 128.001 -1.735 RESID 116 (A): HA 4.224 4.224 4.424 -0.200 RESID 116 (A): CA 53.740 53.740 52.844 0.896 RESID 116 (A): CB 19.511 19.511 20.152 -0.641 RESID 116 (A): H 9.280 9.280 9.045 0.235 RESID 117 (S): N 108.944 108.944 111.971 -3.027 RESID 117 (S): HA 4.727 4.727 4.747 -0.020 RESID 117 (S): CA 56.205 56.205 57.415 -1.210 RESID 117 (S): CB 66.611 66.611 65.757 0.854 RESID 117 (S): H 7.564 7.564 7.543 0.021 RESID 118 (K): N 123.715 123.715 123.441 0.274 RESID 118 (K): HA 4.020 4.020 4.122 -0.102 RESID 118 (K): CA 59.217 59.217 58.928 0.289 RESID 118 (K): CB 31.560 31.560 32.465 -0.905 RESID 118 (K): H 9.075 9.075 8.733 0.342 RESID 119 (E): N 119.273 119.273 119.879 -0.606 RESID 119 (E): HA 3.936 3.936 4.033 -0.097 RESID 119 (E): CA 60.586 60.586 60.141 0.445 RESID 119 (E): CB 28.821 28.821 29.363 -0.542 RESID 119 (E): H 8.670 8.670 8.617 0.053 RESID 120 (D): N 120.773 120.773 119.624 1.149 RESID 120 (D): HA 4.418 4.418 4.377 0.041 RESID 120 (D): CA 57.300 57.300 57.014 0.286 RESID 120 (D): CB 41.418 41.418 40.363 1.055 RESID 120 (D): H 7.834 7.834 8.275 -0.441 RESID 121 (L): N 120.542 120.542 121.108 -0.566 RESID 121 (L): HA 3.853 3.853 4.030 -0.177 RESID 121 (L): CA 58.943 58.943 57.769 1.174 RESID 121 (L): CB 41.418 41.418 41.979 -0.561 RESID 121 (L): H 7.891 7.891 8.297 -0.406 RESID 122 (M): N 115.657 115.657 115.965 -0.308 RESID 122 (M): HA 4.259 4.259 4.039 0.220 RESID 122 (M): CA 56.753 56.753 57.265 -0.512 RESID 122 (M): CB 29.917 29.917 31.337 -1.420 RESID 122 (M): H 8.551 8.551 8.290 0.261 RESID 123 (Q): N 119.199 119.199 117.150 2.049 RESID 123 (Q): HA 4.080 4.080 4.036 0.044 RESID 123 (Q): CA 59.217 59.217 58.734 0.483 RESID 123 (Q): CB 28.274 28.274 28.630 -0.356 RESID 123 (Q): H 7.942 7.942 8.281 -0.339 RESID 124 (Q): N 118.714 118.714 118.854 -0.140 RESID 124 (Q): HA 4.203 4.203 4.214 -0.011 RESID 124 (Q): CA 58.943 58.943 57.940 1.003 RESID 124 (Q): CB 29.095 29.095 28.726 0.369 RESID 124 (Q): H 7.905 7.905 7.743 0.162 RESID 125 (L): N 122.726 122.726 120.697 2.029 RESID 125 (L): HA 3.659 3.659 4.183 -0.524 RESID 125 (L): CA 57.574 57.574 55.708 1.866 RESID 125 (L): CB 42.513 42.513 41.683 0.830 RESID 125 (L): H 9.034 9.034 8.092 0.942 RESID 126 (Q): N 114.405 114.405 117.044 -2.639 RESID 126 (Q): HA 3.841 3.841 4.205 -0.364 RESID 126 (Q): CA 58.396 58.396 57.024 1.372 RESID 126 (Q): CB 28.000 28.000 28.671 -0.671 RESID 126 (Q): H 7.437 7.437 7.509 -0.072 RESID 127 (V): N 115.174 115.174 116.720 -1.546 RESID 127 (V): HA 3.960 3.960 4.245 -0.285 RESID 127 (V): CA 64.146 64.146 63.201 0.945 RESID 127 (V): CB 33.203 33.203 33.423 -0.220 RESID 127 (V): H 7.056 7.056 7.702 -0.646 RESID 128 (Q): N 116.167 116.167 118.255 -2.088 RESID 128 (Q): HA 4.355 4.355 4.602 -0.247 RESID 128 (Q): CA 57.574 57.574 53.893 3.681 RESID 128 (Q): CB 30.738 30.738 26.593 4.145 RESID 128 (Q): H 8.323 8.323 8.031 0.292 RESID 129 (K): N 113.827 113.827 120.051 -6.224 RESID 129 (K): HA 3.646 3.646 3.920 -0.274 RESID 129 (K): CA 60.586 60.586 58.672 1.914 RESID 129 (K): CB 30.191 30.191 31.452 -1.261 RESID 129 (K): H 8.621 8.621 7.348 1.273 RESID 130 (A): N 120.394 120.394 120.362 0.032 RESID 130 (A): HA 4.976 4.976 4.819 0.157 RESID 130 (A): CA 51.002 51.002 50.256 0.746 RESID 130 (A): CB 22.249 22.249 19.507 2.742 RESID 130 (A): H 7.891 7.891 7.388 0.503 RESID 131 (M): N 117.794 117.794 121.275 -3.481 RESID 131 (M): HA 4.578 4.578 5.414 -0.836 RESID 131 (M): CA 54.836 54.836 53.731 1.105 RESID 131 (M): CB 38.132 38.132 37.582 0.550 RESID 131 (M): H 8.715 8.715 9.040 -0.325 RESID 132 (L): N 123.183 123.183 121.964 1.219 RESID 132 (L): HA 4.171 4.171 4.425 -0.254 RESID 132 (L): CA 55.931 55.931 55.547 0.384 RESID 132 (L): CB 43.335 43.335 42.704 0.631 RESID 132 (L): H 6.916 6.916 8.804 -1.888 RESID 133 (E): N 128.994 128.994 126.585 2.409 RESID 133 (E): HA 4.395 4.395 4.431 -0.036 RESID 133 (E): CA 57.026 57.026 57.261 -0.235 RESID 133 (E): CB 32.381 32.381 31.828 0.553 RESID 133 (E): H 9.586 9.586 9.377 0.209 RESID 134 (S): N 110.557 110.557 113.893 -3.336 RESID 134 (S): HA 4.768 4.768 4.830 -0.062 RESID 134 (S): CA 57.300 57.300 57.780 -0.480 RESID 134 (S): CB 65.241 65.241 66.941 -1.700 RESID 134 (S): H 7.782 7.782 7.708 0.074 RESID 135 (T): N 110.147 110.147 115.998 -5.851 RESID 135 (T): HA 5.054 5.054 4.804 0.250 RESID 135 (T): CA 59.217 59.217 60.621 -1.404 RESID 135 (T): CB 72.909 72.909 70.614 2.295 RESID 135 (T): H 8.304 8.304 8.566 -0.262 RESID 136 (E): N 120.953 120.953 122.555 -1.602 RESID 136 (E): HA 4.524 4.524 4.898 -0.374 RESID 136 (E): CA 55.110 55.110 54.580 0.530 RESID 136 (E): CB 33.203 33.203 32.874 0.328 RESID 136 (E): H 8.648 8.648 8.448 0.200 RESID 137 (Y): N 126.389 126.389 120.898 5.491 RESID 137 (Y): HA 4.706 4.706 4.442 0.264 RESID 137 (Y): CA 57.848 57.848 56.866 0.982 RESID 137 (Y): CB 38.406 38.406 39.179 -0.773 RESID 137 (Y): H 8.889 8.889 8.701 0.188 RESID 138 (V): N 127.128 127.128 121.576 5.552 RESID 138 (V): HA 4.273 4.273 4.329 -0.056 RESID 138 (V): CA 60.586 60.586 60.028 0.558 RESID 138 (V): CB 32.655 32.655 31.378 1.277 RESID 138 (V): H 7.828 7.828 8.133 -0.305 RESID 139 (P): HA 4.410 4.410 4.106 0.304 RESID 139 (P): CA 63.872 63.872 65.178 -1.306 RESID 139 (P): CB 32.107 32.107 31.839 0.268 RESID 140 (G): N 111.669 111.669 102.598 9.071 RESID 140 (G): CA 46.073 46.073 45.169 0.904 RESID 140 (G): H 8.869 8.869 8.167 0.702 RESID 141 (S): N 113.461 113.461 115.990 -2.529 RESID 141 (S): HA 4.854 4.854 4.941 -0.087 RESID 141 (S): CA 57.300 57.300 57.203 0.097 RESID 141 (S): CB 65.789 65.789 66.440 -0.651 RESID 141 (S): H 7.852 7.852 8.262 -0.410 RESID 142 (T): N 117.213 117.213 114.607 2.606 RESID 142 (T): HA 4.424 4.424 3.996 0.428 RESID 142 (T): CA 60.586 60.586 62.109 -1.523 RESID 142 (T): CB 66.884 66.884 67.073 -0.189 RESID 142 (T): H 8.722 8.722 8.392 0.330 RESID 143 (S): N 114.963 114.963 114.486 0.477 RESID 143 (S): HA 5.512 5.512 4.842 0.670 RESID 143 (S): CA 56.753 56.753 57.473 -0.720 RESID 143 (S): CB 66.337 66.337 64.814 1.524 RESID 143 (S): H 7.856 7.856 8.171 -0.315 RESID 144 (M): N 123.663 123.663 120.568 3.095 RESID 144 (M): HA 4.811 4.811 4.773 0.038 RESID 144 (M): CA 54.014 54.014 54.450 -0.436 RESID 144 (M): CB 37.036 37.036 36.509 0.527 RESID 144 (M): H 9.000 9.000 8.229 0.771 RESID 145 (K): N 125.649 125.649 127.187 -1.538 RESID 145 (K): HA 4.735 4.735 4.939 -0.204 RESID 145 (K): CA 54.288 54.288 53.902 0.386 RESID 145 (K): CB 34.846 34.846 34.188 0.659 RESID 145 (K): H 8.782 8.782 9.034 -0.252 RESID 146 (G): N 111.190 111.190 113.607 -2.417 RESID 146 (G): CA 43.882 43.882 43.323 0.559 RESID 146 (G): H 7.960 7.960 8.111 -0.151 RESID 147 (I): N 119.909 119.909 122.359 -2.450 RESID 147 (I): HA 4.841 4.841 5.126 -0.285 RESID 147 (I): CA 58.396 58.396 59.125 -0.729 RESID 147 (I): CB 38.132 38.132 40.649 -2.517 RESID 147 (I): H 8.070 8.070 8.915 -0.845 RESID 148 (I): N 129.024 129.024 128.399 0.625 RESID 148 (I): HA 4.521 4.521 4.649 -0.128 RESID 148 (I): CA 59.217 59.217 60.153 -0.936 RESID 148 (I): CB 41.965 41.965 40.282 1.683 RESID 148 (I): H 9.848 9.848 9.452 0.396 RESID 149 (R): N 128.476 128.476 128.839 -0.363 RESID 149 (R): HA 5.242 5.242 4.946 0.296 RESID 149 (R): CA 53.193 53.193 54.359 -1.167 RESID 149 (R): CB 31.286 31.286 31.084 0.202 RESID 149 (R): H 8.847 8.847 9.089 -0.242 RESID 150 (V): N 117.388 117.388 122.255 -4.867 RESID 150 (V): HA 5.157 5.157 5.124 0.033 RESID 150 (V): CA 57.574 57.574 58.839 -1.265 RESID 150 (V): CB 34.024 34.024 34.498 -0.474 RESID 150 (V): H 8.866 8.866 8.781 0.085 RESID 151 (L): N 121.468 121.468 124.146 -2.678 RESID 151 (L): HA 4.420 4.420 4.520 -0.100 RESID 151 (L): CA 54.288 54.288 53.674 0.614 RESID 151 (L): CB 44.430 44.430 44.254 0.176 RESID 151 (L): H 8.405 8.405 7.798 0.607 RESID 152 (N): N 127.400 127.400 123.205 4.195 RESID 152 (N): HA 4.682 4.682 4.640 0.042 RESID 152 (N): CA 53.467 53.467 53.580 -0.113 RESID 152 (N): CB 35.941 35.941 37.668 -1.727 RESID 152 (N): H 9.019 9.019 8.452 0.567 RESID 153 (I): N 119.199 119.199 118.257 0.942 RESID 153 (I): HA 4.302 4.302 4.538 -0.236 RESID 153 (I): CA 61.408 61.408 60.717 0.691 RESID 153 (I): CB 39.227 39.227 38.938 0.289 RESID 153 (I): H 7.922 7.922 7.925 -0.003 RESID 154 (S): N 112.583 112.583 114.293 -1.710 RESID 154 (S): HA 4.535 4.535 4.703 -0.168 RESID 154 (S): CA 57.026 57.026 57.564 -0.538 RESID 154 (S): CB 65.515 65.515 65.820 -0.305 RESID 154 (S): H 7.393 7.393 7.485 -0.092 RESID 155 (F): N 123.790 123.790 125.172 -1.382 RESID 155 (F): HA 4.422 4.422 4.483 -0.061 RESID 155 (F): CA 60.312 60.312 59.581 0.731 RESID 155 (F): CB 38.953 38.953 39.999 -1.046 RESID 155 (F): H 8.744 8.744 9.033 -0.289 RESID 156 (E): N 119.425 119.425 120.545 -1.120 RESID 156 (E): HA 4.279 4.279 4.273 0.006 RESID 156 (E): CA 56.479 56.479 55.862 0.617 RESID 156 (E): CB 29.917 29.917 28.834 1.083 RESID 156 (E): H 8.365 8.365 8.674 -0.309 RESID 157 (K): N 122.539 122.539 122.493 0.046 RESID 157 (K): HA 4.912 4.912 4.839 0.073 RESID 157 (K): CA 55.657 55.657 54.347 1.310 RESID 157 (K): CB 37.036 37.036 35.303 1.733 RESID 157 (K): H 8.172 8.172 7.916 0.256 RESID 158 (L): N 122.891 122.891 125.122 -2.231 RESID 158 (L): HA 4.380 4.380 4.631 -0.251 RESID 158 (L): CA 54.836 54.836 53.299 1.537 RESID 158 (L): CB 46.347 46.347 44.141 2.206 RESID 158 (L): H 8.542 8.542 8.885 -0.343 RESID 159 (V): N 123.985 123.985 126.230 -2.245 RESID 159 (V): HA 4.426 4.426 4.461 -0.035 RESID 159 (V): CA 61.134 61.134 60.854 0.280 RESID 159 (V): CB 33.477 33.477 31.062 2.414 RESID 159 (V): H 8.722 8.722 8.630 0.092 RESID 160 (Y): N 123.086 123.086 127.866 -4.780 RESID 160 (Y): HA 5.334 5.334 5.030 0.304 RESID 160 (Y): CA 55.383 55.383 56.905 -1.522 RESID 160 (Y): CB 42.239 42.239 41.652 0.587 RESID 160 (Y): H 9.036 9.036 9.205 -0.169 RESID 161 (V): N 121.753 121.753 124.727 -2.974 RESID 161 (V): HA 4.394 4.394 4.783 -0.389 RESID 161 (V): CA 61.408 61.408 61.439 -0.031 RESID 161 (V): CB 32.929 32.929 32.939 -0.010 RESID 161 (V): H 9.291 9.291 9.406 -0.115 RESID 162 (R): N 129.832 129.832 127.317 2.515 RESID 162 (R): HA 5.475 5.475 5.208 0.267 RESID 162 (R): CA 55.110 55.110 55.254 -0.144 RESID 162 (R): CB 31.286 31.286 33.828 -2.542 RESID 162 (R): H 8.857 8.857 9.147 -0.290 RESID 163 (M): N 125.116 125.116 121.540 3.576 RESID 163 (M): HA 5.978 5.978 5.682 0.296 RESID 163 (M): CA 53.193 53.193 53.588 -0.395 RESID 163 (M): CB 38.406 38.406 36.245 2.161 RESID 163 (M): H 9.483 9.483 8.411 1.072 RESID 164 (S): N 112.107 112.107 112.839 -0.732 RESID 164 (S): HA 4.554 4.554 4.272 0.282 RESID 164 (S): CA 57.026 57.026 57.874 -0.848 RESID 164 (S): CB 64.146 64.146 64.523 -0.377 RESID 164 (S): H 8.636 8.636 8.558 0.078 RESID 165 (L): N 128.731 128.731 125.718 3.013 RESID 165 (L): HA 4.874 4.874 5.046 -0.172 RESID 165 (L): CA 54.288 54.288 53.934 0.354 RESID 165 (L): CB 42.513 42.513 42.393 0.120 RESID 165 (L): H 9.082 9.082 8.506 0.576 RESID 166 (D): N 121.872 121.872 119.201 2.671 RESID 166 (D): HA 4.750 4.750 4.769 -0.019 RESID 166 (D): CA 52.097 52.097 53.087 -0.990 RESID 166 (D): CB 40.049 40.049 42.085 -2.036 RESID 166 (D): H 8.276 8.276 7.702 0.574 RESID 167 (D): N 118.123 118.123 118.301 -0.178 RESID 167 (D): HA 4.136 4.136 4.658 -0.522 RESID 167 (D): CA 56.205 56.205 55.412 0.793 RESID 167 (D): CB 38.679 38.679 41.076 -2.397 RESID 167 (D): H 8.908 8.908 8.542 0.366 RESID 168 (W): N 108.312 108.312 116.610 -8.298 RESID 168 (W): HA 3.802 3.802 4.288 -0.486 RESID 168 (W): CA 58.669 58.669 58.288 0.381 RESID 168 (W): CB 24.166 24.166 26.087 -1.921 RESID 168 (W): H 8.260 8.260 8.250 0.010 RESID 169 (Q): N 123.579 123.579 115.515 8.064 RESID 169 (Q): HA 4.101 4.101 4.331 -0.230 RESID 169 (Q): CA 59.491 59.491 57.120 2.370 RESID 169 (Q): CB 28.548 28.548 29.529 -0.981 RESID 169 (Q): H 7.656 7.656 8.861 -1.205 RESID 170 (T): N 113.203 113.203 115.602 -2.399 RESID 170 (T): HA 4.487 4.487 4.515 -0.028 RESID 170 (T): CA 60.860 60.860 61.091 -0.231 RESID 170 (T): CB 72.909 72.909 70.608 2.301 RESID 170 (T): H 9.892 9.892 7.597 2.295 RESID 171 (H): N 113.176 113.176 122.395 -9.219 RESID 171 (H): HA 5.393 5.393 5.075 0.318 RESID 171 (H): CA 55.383 55.383 54.341 1.042 RESID 171 (H): CB 33.203 33.203 30.944 2.259 RESID 171 (H): H 7.870 7.870 8.111 -0.241 RESID 172 (Y): N 118.397 118.397 121.521 -3.124 RESID 172 (Y): HA 4.750 4.750 4.490 0.260 RESID 172 (Y): CA 57.300 57.300 56.202 1.098 RESID 172 (Y): CB 41.692 41.692 37.834 3.858 RESID 172 (Y): H 9.040 9.040 8.387 0.653 RESID 173 (D): N 124.367 124.367 120.176 4.191 RESID 173 (D): HA 5.653 5.653 4.690 0.963 RESID 173 (D): CA 53.467 53.467 55.967 -2.500 RESID 173 (D): CB 41.965 41.965 39.538 2.428 RESID 173 (D): H 8.454 8.454 8.540 -0.086 RESID 174 (I): N 125.740 125.740 121.590 4.150 RESID 174 (I): HA 4.227 4.227 4.137 0.090 RESID 174 (I): CA 60.586 60.586 60.738 -0.152 RESID 174 (I): CB 41.144 41.144 39.102 2.042 RESID 174 (I): H 9.567 9.567 8.996 0.571 RESID 175 (L): N 129.668 129.668 130.528 -0.860 RESID 175 (L): HA 4.195 4.195 3.998 0.197 RESID 175 (L): CA 55.110 55.110 54.070 1.040 RESID 175 (L): CB 42.239 42.239 42.214 0.025 RESID 175 (L): H 8.662 8.662 8.456 0.206 RESID 176 (A): N 132.270 132.270 130.601 1.669 RESID 176 (A): HA 4.711 4.711 4.379 0.332 RESID 176 (A): CA 51.550 51.550 52.027 -0.477 RESID 176 (A): CB 19.785 19.785 20.178 -0.393 RESID 176 (A): H 8.921 8.921 8.609 0.312 RESID 177 (E): N 120.299 120.299 121.945 -1.646 RESID 177 (E): HA 4.754 4.754 4.524 0.230 RESID 177 (E): CA 54.836 54.836 55.036 -0.200 RESID 177 (E): CB 32.655 32.655 30.531 2.124 RESID 177 (E): H 9.131 9.131 9.009 0.122 RESID 178 (Y): N 127.129 127.129 127.797 -0.668 RESID 178 (Y): HA 3.272 3.272 3.439 -0.167 RESID 178 (Y): CA 58.396 58.396 57.383 1.013 RESID 178 (Y): CB 38.132 38.132 38.246 -0.114 RESID 178 (Y): H 9.078 9.078 8.529 0.549 RESID 179 (V): N 132.469 132.469 129.893 2.576 RESID 179 (V): HA 3.935 3.935 4.062 -0.127 RESID 179 (V): CA 59.765 59.765 59.488 0.277 RESID 179 (V): CB 31.012 31.012 31.794 -0.782 RESID 179 (V): H 7.741 7.741 8.260 -0.519 RESID 180 (P): HA 3.996 3.996 4.037 -0.041 RESID 180 (P): CA 63.598 63.598 63.602 -0.004 RESID 180 (P): CB 32.107 32.107 31.695 0.412 RESID 181 (N): N 115.296 115.296 118.323 -3.027 RESID 181 (N): HA 4.488 4.488 4.430 0.058 RESID 181 (N): CA 54.562 54.562 54.421 0.141 RESID 181 (N): CB 37.584 37.584 37.421 0.163 RESID 181 (N): H 8.698 8.698 8.578 0.120 RESID 182 (S): N 112.170 112.170 113.289 -1.119 RESID 182 (S): HA 4.150 4.150 4.299 -0.149 RESID 182 (S): CA 59.491 59.491 59.471 0.020 RESID 182 (S): CB 63.872 63.872 63.477 0.395 RESID 182 (S): H 7.754 7.754 7.782 -0.028 RESID 183 (C): N 124.382 124.382 121.385 2.997 RESID 183 (C): HA 5.252 5.252 4.859 0.393 RESID 183 (C): CA 59.217 59.217 58.843 0.374 RESID 183 (C): CB 28.548 28.548 28.047 0.501 RESID 183 (C): H 8.115 8.115 7.554 0.561 RESID 184 (D): N 130.284 130.284 126.174 4.110 RESID 184 (D): HA 4.894 4.894 4.873 0.021 RESID 184 (D): CA 52.371 52.371 52.549 -0.178 RESID 184 (D): CB 40.322 40.322 41.098 -0.776 RESID 184 (D): H 8.748 8.748 8.407 0.341 RESID 185 (G): N 113.783 113.783 110.392 3.391 RESID 185 (G): CA 45.799 45.799 46.808 -1.009 RESID 185 (G): H 8.727 8.727 8.620 0.107 RESID 186 (E): N 120.957 120.957 120.178 0.779 RESID 186 (E): HA 4.417 4.417 4.391 0.026 RESID 186 (E): CA 58.122 58.122 57.798 0.324 RESID 186 (E): CB 31.834 31.834 31.357 0.477 RESID 186 (E): H 8.075 8.075 8.284 -0.209 RESID 187 (T): N 111.439 111.439 107.397 4.042 RESID 187 (T): HA 5.408 5.408 4.926 0.482 RESID 187 (T): CA 59.765 59.765 59.652 0.113 RESID 187 (T): CB 74.004 74.004 72.172 1.832 RESID 187 (T): H 8.859 8.859 7.432 1.427 RESID 188 (D): N 117.200 117.200 121.790 -4.590 RESID 188 (D): HA 4.929 4.929 5.170 -0.241 RESID 188 (D): CA 53.740 53.740 54.266 -0.526 RESID 188 (D): CB 47.442 47.442 44.413 3.029 RESID 188 (D): H 8.265 8.265 9.005 -0.740 RESID 189 (Q): N 114.492 114.492 118.600 -4.108 RESID 189 (Q): HA 5.647 5.647 5.392 0.255 RESID 189 (Q): CA 54.288 54.288 54.769 -0.481 RESID 189 (Q): CB 32.381 32.381 32.380 0.001 RESID 189 (Q): H 8.130 8.130 8.646 -0.516 RESID 190 (F): N 118.210 118.210 122.682 -4.472 RESID 190 (F): HA 5.087 5.087 5.433 -0.346 RESID 190 (F): CA 55.931 55.931 55.785 0.146 RESID 190 (F): CB 44.156 44.156 43.378 0.778 RESID 190 (F): H 9.135 9.135 9.608 -0.473 RESID 191 (S): N 117.213 117.213 115.142 2.071 RESID 191 (S): HA 5.711 5.711 5.941 -0.230 RESID 191 (S): CA 56.205 56.205 56.645 -0.440 RESID 191 (S): CB 67.158 67.158 67.090 0.068 RESID 191 (S): H 10.154 10.154 9.289 0.865 RESID 192 (F): N 116.627 116.627 116.139 0.488 RESID 192 (F): HA 5.079 5.079 5.078 0.001 RESID 192 (F): CA 56.205 56.205 56.365 -0.160 RESID 192 (F): CB 41.418 41.418 42.078 -0.660 RESID 192 (F): H 8.370 8.370 8.988 -0.618 RESID 193 (K): N 120.052 120.052 119.674 0.378 RESID 193 (K): HA 4.993 4.993 4.947 0.046 RESID 193 (K): CA 54.836 54.836 54.480 0.356 RESID 193 (K): CB 36.215 36.215 35.535 0.680 RESID 193 (K): H 8.258 8.258 8.000 0.258 RESID 194 (I): N 122.112 122.112 118.508 3.604 RESID 194 (I): HA 4.297 4.297 4.476 -0.179 RESID 194 (I): CA 60.312 60.312 59.042 1.270 RESID 194 (I): CB 42.787 42.787 41.612 1.175 RESID 194 (I): H 8.506 8.506 8.287 0.219 RESID 195 (S): N 120.869 120.869 116.327 4.542 RESID 195 (S): HA 5.037 5.037 4.635 0.402 RESID 195 (S): CA 57.026 57.026 58.123 -1.097 RESID 195 (S): CB 65.241 65.241 64.112 1.129 RESID 195 (S): H 8.476 8.476 8.508 -0.032 RESID 196 (L): N 124.651 124.651 121.424 3.227 RESID 196 (L): HA 4.727 4.727 4.143 0.584 RESID 196 (L): CA 54.014 54.014 55.619 -1.605 RESID 196 (L): CB 43.608 43.608 40.835 2.773 RESID 196 (L): H 8.235 8.235 8.332 -0.097 RESID 197 (V): N 118.330 118.330 116.552 1.778 RESID 197 (V): HA 4.678 4.678 4.648 0.030 RESID 197 (V): CA 58.396 58.396 58.485 -0.089 RESID 197 (V): CB 32.107 32.107 32.796 -0.689 RESID 197 (V): H 8.085 8.085 7.770 0.315 RESID 198 (P): HA 4.574 4.574 4.572 0.002 RESID 198 (P): CA 62.503 62.503 65.913 -3.410 RESID 198 (P): CB 32.381 32.381 29.605 2.776 RESID 199 (P): HA 4.463 4.463 4.275 0.188 RESID 199 (P): CA 63.872 63.872 64.746 -0.874 RESID 199 (P): CB 33.203 33.203 31.329 1.874 RESID 200 (Y): N 123.827 123.827 115.816 8.011 RESID 200 (Y): HA 4.307 4.307 4.711 -0.404 RESID 200 (Y): CA 58.669 58.669 59.371 -0.702 RESID 200 (Y): CB 38.406 38.406 40.096 -1.690 RESID 200 (Y): H 8.639 8.639 7.751 0.888 RESID 201 (Q): N 119.372 119.372 118.799 0.573 RESID 201 (Q): HA 3.944 3.944 4.577 -0.633 RESID 201 (Q): CA 54.836 54.836 55.330 -0.494 RESID 201 (Q): CB 28.000 28.000 31.444 -3.444 RESID 201 (Q): H 7.122 7.122 7.896 -0.774 RESID 202 (K): N 123.738 123.738 123.641 0.097 RESID 202 (K): HA 4.135 4.135 4.669 -0.534 RESID 202 (K): CA 55.110 55.110 55.721 -0.611 RESID 202 (K): CB 34.298 34.298 31.789 2.509 RESID 202 (K): H 7.218 7.218 8.548 -1.330 RESID 203 (D): N 122.644 122.644 123.710 -1.066 RESID 203 (D): HA 4.422 4.422 4.712 -0.290 RESID 203 (D): CA 56.205 56.205 54.343 1.862 RESID 203 (D): CB 41.692 41.692 40.926 0.766 RESID 203 (D): H 8.812 8.812 8.317 0.495 RESID 204 (G): N 114.956 114.956 108.136 6.820 RESID 204 (G): CA 45.525 45.525 45.565 -0.040 RESID 204 (G): H 9.092 9.092 8.109 0.983 RESID 205 (S): N 117.200 117.200 115.328 1.872 RESID 205 (S): HA 4.463 4.463 4.246 0.217 RESID 205 (S): CA 59.765 59.765 60.130 -0.366 RESID 205 (S): CB 64.146 64.146 63.482 0.664 RESID 205 (S): H 7.865 7.865 8.684 -0.819 RESID 206 (K): N 122.239 122.239 116.786 5.453 RESID 206 (K): HA 5.315 5.315 4.331 0.984 RESID 206 (K): CA 55.110 55.110 56.018 -0.908 RESID 206 (K): CB 35.393 35.393 30.045 5.348 RESID 206 (K): H 8.603 8.603 7.971 0.632 RESID 207 (V): N 121.460 121.460 122.870 -1.410 RESID 207 (V): HA 4.541 4.541 4.262 0.279 RESID 207 (V): CA 60.586 60.586 60.614 -0.028 RESID 207 (V): CB 35.120 35.120 32.989 2.131 RESID 207 (V): H 8.955 8.955 7.937 1.018 RESID 208 (E): N 124.434 124.434 130.499 -6.065 RESID 208 (E): HA 5.900 5.900 5.414 0.486 RESID 208 (E): CA 54.288 54.288 54.624 -0.336 RESID 208 (E): CB 35.120 35.120 31.797 3.322 RESID 208 (E): H 8.220 8.220 8.703 -0.483 RESID 209 (F): N 115.263 115.263 120.226 -4.963 RESID 209 (F): HA 6.474 6.474 6.145 0.329 RESID 209 (F): CA 56.205 56.205 55.791 0.414 RESID 209 (F): CB 42.513 42.513 42.495 0.018 RESID 209 (F): H 9.581 9.581 8.300 1.281 RESID 210 (C): N 115.055 115.055 119.810 -4.755 RESID 210 (C): HA 5.133 5.133 5.203 -0.070 RESID 210 (C): CA 55.931 55.931 57.111 -1.180 RESID 210 (C): CB 30.738 30.738 32.561 -1.823 RESID 210 (C): H 9.632 9.632 9.251 0.381 RESID 211 (I): N 120.292 120.292 122.779 -2.487 RESID 211 (I): HA 4.826 4.826 4.771 0.055 RESID 211 (I): CA 60.860 60.860 60.388 0.472 RESID 211 (I): CB 41.418 41.418 39.424 1.994 RESID 211 (I): H 9.042 9.042 8.437 0.605 RESID 212 (R): N 128.279 128.279 128.862 -0.583 RESID 212 (R): HA 4.210 4.210 3.672 0.538 RESID 212 (R): CA 54.562 54.562 54.856 -0.294 RESID 212 (R): CB 32.929 32.929 30.276 2.653 RESID 212 (R): H 9.115 9.115 9.201 -0.086 RESID 213 (Y): N 129.561 129.561 130.583 -1.022 RESID 213 (Y): HA 5.469 5.469 5.448 0.021 RESID 213 (Y): CA 52.645 52.645 54.590 -1.945 RESID 213 (Y): CB 39.501 39.501 39.389 0.112 RESID 213 (Y): H 9.255 9.255 8.998 0.257 RESID 214 (E): N 127.490 127.490 129.370 -1.880 RESID 214 (E): HA 4.528 4.528 4.439 0.089 RESID 214 (E): CA 55.931 55.931 55.430 0.501 RESID 214 (E): CB 30.738 30.738 31.242 -0.504 RESID 214 (E): H 9.442 9.442 8.814 0.628 RESID 215 (T): N 112.986 112.986 116.482 -3.496 RESID 215 (T): HA 5.064 5.064 5.072 -0.008 RESID 215 (T): CA 59.765 59.765 58.885 0.880 RESID 215 (T): CB 73.183 73.183 71.743 1.440 RESID 215 (T): H 7.566 7.566 8.554 -0.988 RESID 216 (S): N 113.374 113.374 117.322 -3.948 RESID 216 (S): HA 4.360 4.360 4.303 0.057 RESID 216 (S): CA 60.039 60.039 61.682 -1.643 RESID 216 (S): CB 62.777 62.777 63.144 -0.367 RESID 216 (S): H 8.069 8.069 8.798 -0.729 RESID 217 (V): N 112.866 112.866 115.722 -2.856 RESID 217 (V): HA 4.534 4.534 4.492 0.042 RESID 217 (V): CA 60.586 60.586 60.146 0.440 RESID 217 (V): CB 31.286 31.286 31.143 0.142 RESID 217 (V): H 7.965 7.965 7.183 0.782 RESID 218 (G): N 109.366 109.366 108.244 1.122 RESID 218 (G): CA 44.430 44.430 44.138 0.292 RESID 218 (G): H 6.900 6.900 7.408 -0.508 RESID 219 (T): N 119.025 119.025 117.177 1.848 RESID 219 (T): HA 4.779 4.779 5.066 -0.287 RESID 219 (T): CA 61.682 61.682 62.327 -0.645 RESID 219 (T): CB 69.897 69.897 69.624 0.273 RESID 219 (T): H 8.128 8.128 7.988 0.140 RESID 220 (F): N 127.441 127.441 126.879 0.562 RESID 220 (F): HA 4.859 4.859 4.871 -0.012 RESID 220 (F): CA 56.753 56.753 56.759 -0.006 RESID 220 (F): CB 41.418 41.418 41.836 -0.418 RESID 220 (F): H 9.157 9.157 9.277 -0.120 RESID 221 (W): N 123.708 123.708 126.791 -3.083 RESID 221 (W): HA 5.606 5.606 5.308 0.298 RESID 221 (W): CA 55.931 55.931 56.510 -0.579 RESID 221 (W): CB 31.012 31.012 29.875 1.137 RESID 221 (W): H 9.078 9.078 8.917 0.161 RESID 222 (S): N 118.923 118.923 120.571 -1.648 RESID 222 (S): HA 5.132 5.132 4.451 0.681 RESID 222 (S): CA 57.026 57.026 59.130 -2.104 RESID 222 (S): CB 64.968 64.968 63.170 1.798 RESID 222 (S): H 9.642 9.642 9.077 0.565 RESID 223 (N): N 124.936 124.936 125.233 -0.297 RESID 223 (N): HA 4.670 4.670 4.482 0.188 RESID 223 (N): CA 51.550 51.550 52.181 -0.631 RESID 223 (N): CB 37.858 37.858 41.811 -3.953 RESID 223 (N): H 9.004 9.004 7.975 1.029 RESID 224 (N): HA 4.190 4.190 4.503 -0.313 RESID 224 (N): CA 52.371 52.371 55.366 -2.995 RESID 224 (N): CB 35.667 35.667 39.483 -3.816 RESID 225 (N): N 115.920 115.920 114.034 1.886 RESID 225 (N): HA 4.327 4.327 4.815 -0.488 RESID 225 (N): CA 54.288 54.288 53.052 1.236 RESID 225 (N): CB 37.310 37.310 40.570 -3.260 RESID 225 (N): H 8.768 8.768 7.884 0.884 RESID 226 (G): N 104.550 104.550 107.050 -2.500 RESID 226 (G): CA 45.251 45.251 45.277 -0.026 RESID 226 (G): H 7.444 7.444 8.072 -0.628 RESID 227 (T): N 111.964 111.964 117.234 -5.270 RESID 227 (T): HA 4.298 4.298 4.351 -0.054 RESID 227 (T): CA 61.682 61.682 60.800 0.881 RESID 227 (T): CB 70.444 70.444 70.185 0.259 RESID 227 (T): H 7.176 7.176 7.728 -0.552 RESID 228 (N): HA 4.015 4.015 4.501 -0.486 RESID 228 (N): CA 55.110 55.110 53.824 1.286 RESID 228 (N): CB 38.406 38.406 38.981 -0.575 RESID 229 (Y): N 119.605 119.605 118.779 0.826 RESID 229 (Y): HA 3.896 3.896 4.141 -0.245 RESID 229 (Y): CA 58.669 58.669 56.117 2.552 RESID 229 (Y): CB 37.036 37.036 38.121 -1.085 RESID 229 (Y): H 8.355 8.355 8.154 0.201 RESID 230 (T): N 118.972 118.972 120.271 -1.299 RESID 230 (T): HA 5.558 5.558 5.200 0.358 RESID 230 (T): CA 62.503 62.503 62.115 0.388 RESID 230 (T): CB 70.444 70.444 70.401 0.043 RESID 230 (T): H 8.069 8.069 8.352 -0.283 RESID 231 (L): N 125.108 125.108 127.501 -2.393 RESID 231 (L): HA 5.262 5.262 5.197 0.065 RESID 231 (L): CA 53.193 53.193 53.824 -0.631 RESID 231 (L): CB 46.347 46.347 44.772 1.575 RESID 231 (L): H 9.366 9.366 8.944 0.422 RESID 232 (V): N 118.868 118.868 117.968 0.900 RESID 232 (V): HA 4.981 4.981 4.408 0.573 RESID 232 (V): CA 59.491 59.491 61.027 -1.536 RESID 232 (V): CB 35.120 35.120 31.542 3.578 RESID 232 (V): H 9.057 9.057 8.985 0.072 RESID 233 (C): N 127.646 127.646 127.819 -0.173 RESID 233 (C): HA 5.037 5.037 4.199 0.838 RESID 233 (C): CA 58.122 58.122 60.688 -2.566 RESID 233 (C): CB 27.452 27.452 25.034 2.418 RESID 233 (C): H 8.975 8.975 8.807 0.168 RESID 234 (Q): N 127.581 127.581 120.343 7.238 RESID 234 (Q): HA 5.188 5.188 4.664 0.524 RESID 234 (Q): CA 54.014 54.014 53.678 0.336 RESID 234 (Q): CB 32.655 32.655 31.750 0.905 RESID 234 (Q): H 9.224 9.224 8.171 1.053 RESID 235 (K): N 124.479 124.479 120.976 3.503 RESID 235 (K): HA 4.030 4.030 4.691 -0.661 RESID 235 (K): CA 56.753 56.753 54.910 1.843 RESID 235 (K): CB 33.203 33.203 34.058 -0.855 RESID 235 (K): H 8.909 8.909 8.457 0.452 RESID 236 (K): N 127.561 127.561 121.015 6.546 RESID 236 (K): HA 4.066 4.066 3.947 0.119 RESID 236 (K): CA 56.752 56.752 58.867 -2.115 RESID 236 (K): CB 33.395 33.395 32.629 0.766 RESID 236 (K): H 8.419 8.419 8.651 -0.232 N HA C CA CB H RESID 102 (Q): 2.591 0.068 ----- 0.132 0.201 0.747 RESID 103 (T): -0.263 0.139 ----- 0.777 0.181 -0.233 RESID 104 (E): 1.715 0.303 ----- -1.524 1.535 -0.081 RESID 105 (E): -1.786 0.141 ----- 1.879 -0.512 0.618 RESID 106 (Y): -3.740 0.820 ----- -0.016 4.266 0.148 RESID 107 (V): -0.755 0.051 ----- -0.764 0.756 1.342 RESID 108 (L): -4.243 0.272 ----- -1.503 0.653 -0.393 RESID 109 (S): -4.532 0.073 ----- -1.490 1.371 0.303 RESID 110 (P): ----- 0.099 ----- -5.637 -1.793 ----- RESID 111 (L): -0.534 0.138 ----- -1.690 -1.420 0.072 RESID 112 (F): 1.385 0.204 ----- -1.131 0.115 -0.544 RESID 113 (D): -0.532 0.004 ----- -1.108 0.417 -0.015 RESID 114 (L): -0.285 -0.119 ----- 1.506 -2.297 0.140 RESID 115 (P): ----- -0.207 ----- 0.589 -0.242 ----- RESID 116 (A): -1.735 -0.200 ----- 0.896 -0.641 0.235 RESID 117 (S): -3.027 -0.020 ----- -1.210 0.854 0.021 RESID 118 (K): 0.274 -0.102 ----- 0.289 -0.905 0.342 RESID 119 (E): -0.606 -0.097 ----- 0.445 -0.542 0.053 RESID 120 (D): 1.149 0.041 ----- 0.286 1.055 -0.441 RESID 121 (L): -0.566 -0.177 ----- 1.174 -0.561 -0.406 RESID 122 (M): -0.308 0.220 ----- -0.512 -1.420 0.261 RESID 123 (Q): 2.049 0.044 ----- 0.483 -0.356 -0.339 RESID 124 (Q): -0.140 -0.011 ----- 1.003 0.369 0.162 RESID 125 (L): 2.029 -0.524 ----- 1.866 0.830 0.942 RESID 126 (Q): -2.639 -0.364 ----- 1.372 -0.671 -0.072 RESID 127 (V): -1.546 -0.285 ----- 0.945 -0.220 -0.646 RESID 128 (Q): -2.088 -0.247 ----- 3.681 4.145 0.292 RESID 129 (K): -6.224 -0.274 ----- 1.914 -1.261 1.273 RESID 130 (A): 0.032 0.157 ----- 0.746 2.742 0.503 RESID 131 (M): -3.481 -0.836 ----- 1.105 0.550 -0.325 RESID 132 (L): 1.219 -0.254 ----- 0.384 0.631 -1.888 RESID 133 (E): 2.409 -0.036 ----- -0.235 0.553 0.209 RESID 134 (S): -3.336 -0.062 ----- -0.480 -1.700 0.074 RESID 135 (T): -5.851 0.250 ----- -1.404 2.295 -0.262 RESID 136 (E): -1.602 -0.374 ----- 0.530 0.328 0.200 RESID 137 (Y): 5.491 0.264 ----- 0.982 -0.773 0.188 RESID 138 (V): 5.552 -0.056 ----- 0.558 1.277 -0.305 RESID 139 (P): ----- 0.304 ----- -1.306 0.268 ----- RESID 140 (G): 9.071 ----- ----- 0.904 ----- 0.702 RESID 141 (S): -2.529 -0.087 ----- 0.097 -0.651 -0.410 RESID 142 (T): 2.606 0.428 ----- -1.523 -0.189 0.330 RESID 143 (S): 0.477 0.670 ----- -0.720 1.524 -0.315 RESID 144 (M): 3.095 0.038 ----- -0.436 0.527 0.771 RESID 145 (K): -1.538 -0.204 ----- 0.386 0.659 -0.252 RESID 146 (G): -2.417 ----- ----- 0.559 ----- -0.151 RESID 147 (I): -2.450 -0.285 ----- -0.729 -2.517 -0.845 RESID 148 (I): 0.625 -0.128 ----- -0.936 1.683 0.396 RESID 149 (R): -0.363 0.296 ----- -1.167 0.202 -0.242 RESID 150 (V): -4.867 0.033 ----- -1.265 -0.474 0.085 RESID 151 (L): -2.678 -0.100 ----- 0.614 0.176 0.607 RESID 152 (N): 4.195 0.042 ----- -0.113 -1.727 0.567 RESID 153 (I): 0.942 -0.236 ----- 0.691 0.289 -0.003 RESID 154 (S): -1.710 -0.168 ----- -0.538 -0.305 -0.092 RESID 155 (F): -1.382 -0.061 ----- 0.731 -1.046 -0.289 RESID 156 (E): -1.120 0.006 ----- 0.617 1.083 -0.309 RESID 157 (K): 0.046 0.073 ----- 1.310 1.733 0.256 RESID 158 (L): -2.231 -0.251 ----- 1.537 2.206 -0.343 RESID 159 (V): -2.245 -0.035 ----- 0.280 2.414 0.092 RESID 160 (Y): -4.780 0.304 ----- -1.522 0.587 -0.169 RESID 161 (V): -2.974 -0.389 ----- -0.031 -0.010 -0.115 RESID 162 (R): 2.515 0.267 ----- -0.144 -2.542 -0.290 RESID 163 (M): 3.576 0.296 ----- -0.395 2.161 1.072 RESID 164 (S): -0.732 0.282 ----- -0.848 -0.377 0.078 RESID 165 (L): 3.013 -0.172 ----- 0.354 0.120 0.576 RESID 166 (D): 2.671 -0.019 ----- -0.990 -2.036 0.574 RESID 167 (D): -0.178 -0.522 ----- 0.793 -2.397 0.366 RESID 168 (W): -8.298 -0.486 ----- 0.381 -1.921 0.010 RESID 169 (Q): 8.064 -0.230 ----- 2.370 -0.981 -1.205 RESID 170 (T): -2.399 -0.028 ----- -0.231 2.301 2.295 RESID 171 (H): -9.219 0.318 ----- 1.042 2.259 -0.241 RESID 172 (Y): -3.124 0.260 ----- 1.098 3.858 0.653 RESID 173 (D): 4.191 0.963 ----- -2.500 2.428 -0.086 RESID 174 (I): 4.150 0.090 ----- -0.152 2.042 0.571 RESID 175 (L): -0.860 0.197 ----- 1.040 0.025 0.206 RESID 176 (A): 1.669 0.332 ----- -0.477 -0.393 0.312 RESID 177 (E): -1.646 0.230 ----- -0.200 2.124 0.122 RESID 178 (Y): -0.668 -0.167 ----- 1.013 -0.114 0.549 RESID 179 (V): 2.576 -0.127 ----- 0.277 -0.782 -0.519 RESID 180 (P): ----- -0.041 ----- -0.004 0.412 ----- RESID 181 (N): -3.027 0.058 ----- 0.141 0.163 0.120 RESID 182 (S): -1.119 -0.149 ----- 0.020 0.395 -0.028 RESID 183 (C): 2.997 0.393 ----- 0.374 0.501 0.561 RESID 184 (D): 4.110 0.021 ----- -0.178 -0.776 0.341 RESID 185 (G): 3.391 ----- ----- -1.009 ----- 0.107 RESID 186 (E): 0.779 0.026 ----- 0.324 0.477 -0.209 RESID 187 (T): 4.042 0.482 ----- 0.113 1.832 1.427 RESID 188 (D): -4.590 -0.241 ----- -0.526 3.029 -0.740 RESID 189 (Q): -4.108 0.255 ----- -0.481 0.001 -0.516 RESID 190 (F): -4.472 -0.346 ----- 0.146 0.778 -0.473 RESID 191 (S): 2.071 -0.230 ----- -0.440 0.068 0.865 RESID 192 (F): 0.488 0.001 ----- -0.160 -0.660 -0.618 RESID 193 (K): 0.378 0.046 ----- 0.356 0.680 0.258 RESID 194 (I): 3.604 -0.179 ----- 1.270 1.175 0.219 RESID 195 (S): 4.542 0.402 ----- -1.097 1.129 -0.032 RESID 196 (L): 3.227 0.584 ----- -1.605 2.773 -0.097 RESID 197 (V): 1.778 0.030 ----- -0.089 -0.689 0.315 RESID 198 (P): ----- 0.002 ----- -3.410 2.776 ----- RESID 199 (P): ----- 0.188 ----- -0.874 1.874 ----- RESID 200 (Y): 8.011 -0.404 ----- -0.702 -1.690 0.888 RESID 201 (Q): 0.573 -0.633 ----- -0.494 -3.444 -0.774 RESID 202 (K): 0.097 -0.534 ----- -0.611 2.509 -1.330 RESID 203 (D): -1.066 -0.290 ----- 1.862 0.766 0.495 RESID 204 (G): 6.820 ----- ----- -0.040 ----- 0.983 RESID 205 (S): 1.872 0.217 ----- -0.366 0.664 -0.819 RESID 206 (K): 5.453 0.984 ----- -0.908 5.348 0.632 RESID 207 (V): -1.410 0.279 ----- -0.028 2.131 1.018 RESID 208 (E): -6.065 0.486 ----- -0.336 3.322 -0.483 RESID 209 (F): -4.963 0.329 ----- 0.414 0.018 1.281 RESID 210 (C): -4.755 -0.070 ----- -1.180 -1.823 0.381 RESID 211 (I): -2.487 0.055 ----- 0.472 1.994 0.605 RESID 212 (R): -0.583 0.538 ----- -0.294 2.653 -0.086 RESID 213 (Y): -1.022 0.021 ----- -1.945 0.112 0.257 RESID 214 (E): -1.880 0.089 ----- 0.501 -0.504 0.628 RESID 215 (T): -3.496 -0.008 ----- 0.880 1.440 -0.988 RESID 216 (S): -3.948 0.057 ----- -1.643 -0.367 -0.729 RESID 217 (V): -2.856 0.042 ----- 0.440 0.142 0.782 RESID 218 (G): 1.122 ----- ----- 0.292 ----- -0.508 RESID 219 (T): 1.848 -0.287 ----- -0.645 0.273 0.140 RESID 220 (F): 0.562 -0.012 ----- -0.006 -0.418 -0.120 RESID 221 (W): -3.083 0.298 ----- -0.579 1.137 0.161 RESID 222 (S): -1.648 0.681 ----- -2.104 1.798 0.565 RESID 223 (N): -0.297 0.188 ----- -0.631 -3.953 1.029 RESID 224 (N): ----- -0.313 ----- -2.995 -3.816 ----- RESID 225 (N): 1.886 -0.488 ----- 1.236 -3.260 0.884 RESID 226 (G): -2.500 ----- ----- -0.026 ----- -0.628 RESID 227 (T): -5.270 -0.054 ----- 0.881 0.259 -0.552 RESID 228 (N): ----- -0.486 ----- 1.286 -0.575 ----- RESID 229 (Y): 0.826 -0.245 ----- 2.552 -1.085 0.201 RESID 230 (T): -1.299 0.358 ----- 0.388 0.043 -0.283 RESID 231 (L): -2.393 0.065 ----- -0.631 1.575 0.422 RESID 232 (V): 0.900 0.573 ----- -1.536 3.578 0.072 RESID 233 (C): -0.173 0.838 ----- -2.566 2.418 0.168 RESID 234 (Q): 7.238 0.524 ----- 0.336 0.905 1.053 RESID 235 (K): 3.503 -0.661 ----- 1.843 -0.855 0.452 RESID 236 (K): 6.546 0.119 ----- -2.115 0.766 -0.232 DATA CS_STAT_INFO N RMS: 3.358 ppm Count: 127 Average Difference: 0.163 +/- 3.367 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 130 Average Difference: -0.034 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 136 Average Difference: 0.092 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.686 ppm Count: 130 Average Difference: -0.384 +/- 1.648 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 127 Average Difference: -0.115 +/- 0.597 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.424 -0.019 RESID 101 (M): CA 55.657 55.657 55.511 0.146 RESID 101 (M): CB 32.655 32.655 32.182 0.472 RESID 102 (Q): N 122.307 122.307 128.603 -6.296 RESID 102 (Q): HA 4.371 4.371 4.442 -0.071 RESID 102 (Q): CA 55.931 55.931 56.306 -0.375 RESID 102 (Q): CB 29.369 29.369 28.660 0.709 RESID 102 (Q): H 8.489 8.489 8.421 0.068 RESID 103 (T): N 116.150 116.150 117.018 -0.868 RESID 103 (T): HA 4.296 4.296 3.991 0.305 RESID 103 (T): CA 61.955 61.955 63.438 -1.482 RESID 103 (T): CB 69.897 69.897 69.008 0.889 RESID 103 (T): H 8.182 8.182 8.408 -0.226 RESID 104 (E): N 123.445 123.445 123.433 0.012 RESID 104 (E): HA 4.281 4.281 4.270 0.011 RESID 104 (E): CA 56.205 56.205 56.214 -0.009 RESID 104 (E): CB 30.464 30.464 30.607 -0.142 RESID 104 (E): H 8.423 8.423 8.380 0.043 RESID 105 (E): N 122.562 122.562 119.161 3.401 RESID 105 (E): HA 4.351 4.351 4.039 0.312 RESID 105 (E): CA 55.931 55.931 57.148 -1.217 RESID 105 (E): CB 32.107 32.107 28.678 3.429 RESID 105 (E): H 8.340 8.340 8.535 -0.195 RESID 106 (Y): N 120.557 120.557 116.690 3.867 RESID 106 (Y): HA 5.020 5.020 3.935 1.085 RESID 106 (Y): CA 57.300 57.300 57.940 -0.640 RESID 106 (Y): CB 41.692 41.692 36.923 4.769 RESID 106 (Y): H 8.287 8.287 8.540 -0.253 RESID 107 (V): N 117.827 117.827 117.493 0.334 RESID 107 (V): HA 4.613 4.613 4.632 -0.019 RESID 107 (V): CA 59.491 59.491 59.402 0.089 RESID 107 (V): CB 35.393 35.393 35.561 -0.168 RESID 107 (V): H 9.187 9.187 7.445 1.742 RESID 108 (L): N 122.337 122.337 124.628 -2.291 RESID 108 (L): HA 5.007 5.007 5.376 -0.369 RESID 108 (L): CA 53.193 53.193 53.544 -0.351 RESID 108 (L): CB 43.882 43.882 44.421 -0.539 RESID 108 (L): H 8.287 8.287 7.909 0.378 RESID 109 (S): N 118.013 118.013 119.551 -1.538 RESID 109 (S): HA 4.851 4.851 4.852 -0.001 RESID 109 (S): CA 54.562 54.562 55.130 -0.568 RESID 109 (S): CB 64.420 64.420 63.943 0.477 RESID 109 (S): H 8.974 8.974 8.476 0.498 RESID 110 (P): HA 4.643 4.643 4.729 -0.086 RESID 110 (P): CA 55.902 55.902 61.532 -5.630 RESID 110 (P): CB 30.672 30.672 32.629 -1.957 RESID 111 (L): N 122.242 122.242 121.872 0.370 RESID 111 (L): HA 4.664 4.664 4.550 0.114 RESID 111 (L): CA 53.193 53.193 54.570 -1.377 RESID 111 (L): CB 40.870 40.870 41.064 -0.194 RESID 111 (L): H 8.460 8.460 8.871 -0.411 RESID 112 (F): N 114.591 114.591 114.391 0.200 RESID 112 (F): HA 4.976 4.976 4.862 0.114 RESID 112 (F): CA 54.288 54.288 55.490 -1.202 RESID 112 (F): CB 40.596 40.596 40.886 -0.290 RESID 112 (F): H 6.530 6.530 7.053 -0.523 RESID 113 (D): N 120.637 120.637 119.702 0.935 RESID 113 (D): HA 4.982 4.982 4.996 -0.014 RESID 113 (D): CA 52.919 52.919 53.589 -0.670 RESID 113 (D): CB 43.335 43.335 44.205 -0.870 RESID 113 (D): H 8.851 8.851 8.712 0.139 RESID 114 (L): N 122.704 122.704 120.849 1.855 RESID 114 (L): HA 4.831 4.831 4.995 -0.164 RESID 114 (L): CA 52.919 52.919 51.772 1.147 RESID 114 (L): CB 41.144 41.144 43.859 -2.716 RESID 114 (L): H 8.588 8.588 8.286 0.302 RESID 115 (P): HA 4.447 4.447 4.509 -0.062 RESID 115 (P): CA 63.598 63.598 63.136 0.462 RESID 115 (P): CB 31.560 31.560 30.516 1.044 RESID 116 (A): N 126.266 126.266 126.577 -0.311 RESID 116 (A): HA 4.224 4.224 4.238 -0.014 RESID 116 (A): CA 53.740 53.740 53.499 0.241 RESID 116 (A): CB 19.511 19.511 19.740 -0.229 RESID 116 (A): H 9.280 9.280 7.835 1.445 RESID 117 (S): N 108.944 108.944 111.297 -2.353 RESID 117 (S): HA 4.727 4.727 4.833 -0.106 RESID 117 (S): CA 56.205 56.205 56.847 -0.642 RESID 117 (S): CB 66.611 66.611 66.344 0.267 RESID 117 (S): H 7.564 7.564 7.489 0.075 RESID 118 (K): N 123.715 123.715 123.555 0.160 RESID 118 (K): HA 4.020 4.020 4.118 -0.098 RESID 118 (K): CA 59.217 59.217 58.907 0.310 RESID 118 (K): CB 31.560 31.560 32.415 -0.855 RESID 118 (K): H 9.075 9.075 8.766 0.309 RESID 119 (E): N 119.273 119.273 120.079 -0.806 RESID 119 (E): HA 3.936 3.936 4.041 -0.105 RESID 119 (E): CA 60.586 60.586 60.344 0.242 RESID 119 (E): CB 28.821 28.821 29.224 -0.404 RESID 119 (E): H 8.670 8.670 8.803 -0.133 RESID 120 (D): N 120.773 120.773 119.203 1.570 RESID 120 (D): HA 4.418 4.418 4.516 -0.098 RESID 120 (D): CA 57.300 57.300 57.443 -0.143 RESID 120 (D): CB 41.418 41.418 40.422 0.995 RESID 120 (D): H 7.834 7.834 8.480 -0.646 RESID 121 (L): N 120.542 120.542 121.419 -0.877 RESID 121 (L): HA 3.853 3.853 3.953 -0.100 RESID 121 (L): CA 58.943 58.943 58.149 0.794 RESID 121 (L): CB 41.418 41.418 41.924 -0.506 RESID 121 (L): H 7.891 7.891 8.423 -0.532 RESID 122 (M): N 115.657 115.657 115.749 -0.092 RESID 122 (M): HA 4.259 4.259 4.104 0.155 RESID 122 (M): CA 56.753 56.753 56.999 -0.247 RESID 122 (M): CB 29.917 29.917 31.272 -1.355 RESID 122 (M): H 8.551 8.551 8.380 0.171 RESID 123 (Q): N 119.199 119.199 117.102 2.097 RESID 123 (Q): HA 4.080 4.080 4.090 -0.010 RESID 123 (Q): CA 59.217 59.217 58.410 0.807 RESID 123 (Q): CB 28.274 28.274 28.488 -0.214 RESID 123 (Q): H 7.942 7.942 8.363 -0.420 RESID 124 (Q): N 118.714 118.714 116.911 1.803 RESID 124 (Q): HA 4.203 4.203 4.369 -0.166 RESID 124 (Q): CA 58.943 58.943 57.348 1.595 RESID 124 (Q): CB 29.095 29.095 29.224 -0.129 RESID 124 (Q): H 7.905 7.905 7.730 0.175 RESID 125 (L): N 122.726 122.726 121.416 1.310 RESID 125 (L): HA 3.659 3.659 4.217 -0.558 RESID 125 (L): CA 57.574 57.574 56.023 1.551 RESID 125 (L): CB 42.513 42.513 41.744 0.769 RESID 125 (L): H 9.034 9.034 8.350 0.684 RESID 126 (Q): N 114.405 114.405 116.391 -1.986 RESID 126 (Q): HA 3.841 3.841 4.249 -0.408 RESID 126 (Q): CA 58.396 58.396 57.118 1.278 RESID 126 (Q): CB 28.000 28.000 28.914 -0.914 RESID 126 (Q): H 7.437 7.437 7.978 -0.541 RESID 127 (V): N 115.174 115.174 116.775 -1.601 RESID 127 (V): HA 3.960 3.960 4.145 -0.185 RESID 127 (V): CA 64.146 64.146 63.432 0.714 RESID 127 (V): CB 33.203 33.203 33.405 -0.202 RESID 127 (V): H 7.056 7.056 7.594 -0.538 RESID 128 (Q): N 116.167 116.167 117.491 -1.324 RESID 128 (Q): HA 4.355 4.355 4.744 -0.389 RESID 128 (Q): CA 57.574 57.574 53.922 3.652 RESID 128 (Q): CB 30.738 30.738 26.754 3.984 RESID 128 (Q): H 8.323 8.323 7.972 0.351 RESID 129 (K): N 113.827 113.827 119.665 -5.838 RESID 129 (K): HA 3.646 3.646 3.993 -0.346 RESID 129 (K): CA 60.586 60.586 58.703 1.883 RESID 129 (K): CB 30.191 30.191 31.067 -0.876 RESID 129 (K): H 8.621 8.621 7.815 0.806 RESID 130 (A): N 120.394 120.394 121.207 -0.813 RESID 130 (A): HA 4.976 4.976 4.551 0.425 RESID 130 (A): CA 51.002 51.002 50.732 0.270 RESID 130 (A): CB 22.249 22.249 20.256 1.993 RESID 130 (A): H 7.891 7.891 7.926 -0.035 RESID 131 (M): N 117.794 117.794 124.899 -7.105 RESID 131 (M): HA 4.578 4.578 5.339 -0.761 RESID 131 (M): CA 54.836 54.836 52.435 2.401 RESID 131 (M): CB 38.132 38.132 37.348 0.784 RESID 131 (M): H 8.715 8.715 8.964 -0.249 RESID 132 (L): N 123.183 123.183 127.265 -4.082 RESID 132 (L): HA 4.171 4.171 4.267 -0.096 RESID 132 (L): CA 55.931 55.931 56.054 -0.123 RESID 132 (L): CB 43.335 43.335 42.615 0.719 RESID 132 (L): H 6.916 6.916 9.115 -2.199 RESID 133 (E): N 128.994 128.994 126.118 2.876 RESID 133 (E): HA 4.395 4.395 4.467 -0.072 RESID 133 (E): CA 57.026 57.026 57.122 -0.096 RESID 133 (E): CB 32.381 32.381 32.258 0.123 RESID 133 (E): H 9.586 9.586 9.188 0.398 RESID 134 (S): N 110.557 110.557 111.667 -1.110 RESID 134 (S): HA 4.768 4.768 4.784 -0.016 RESID 134 (S): CA 57.300 57.300 57.098 0.202 RESID 134 (S): CB 65.241 65.241 64.816 0.425 RESID 134 (S): H 7.782 7.782 7.698 0.084 RESID 135 (T): N 110.147 110.147 114.867 -4.720 RESID 135 (T): HA 5.054 5.054 5.012 0.042 RESID 135 (T): CA 59.217 59.217 61.008 -1.790 RESID 135 (T): CB 72.909 72.909 70.931 1.977 RESID 135 (T): H 8.304 8.304 8.501 -0.197 RESID 136 (E): N 120.953 120.953 126.271 -5.318 RESID 136 (E): HA 4.524 4.524 5.182 -0.658 RESID 136 (E): CA 55.110 55.110 55.080 0.030 RESID 136 (E): CB 33.203 33.203 33.793 -0.590 RESID 136 (E): H 8.648 8.648 9.075 -0.427 RESID 137 (Y): N 126.389 126.389 124.124 2.265 RESID 137 (Y): HA 4.706 4.706 4.346 0.360 RESID 137 (Y): CA 57.848 57.848 59.616 -1.768 RESID 137 (Y): CB 38.406 38.406 38.910 -0.504 RESID 137 (Y): H 8.889 8.889 9.295 -0.406 RESID 138 (V): N 127.128 127.128 124.942 2.186 RESID 138 (V): HA 4.273 4.273 4.250 0.023 RESID 138 (V): CA 60.586 60.586 59.248 1.338 RESID 138 (V): CB 32.655 32.655 31.833 0.822 RESID 138 (V): H 7.828 7.828 8.310 -0.482 RESID 139 (P): HA 4.410 4.410 4.300 0.110 RESID 139 (P): CA 63.872 63.872 63.465 0.407 RESID 139 (P): CB 32.107 32.107 31.182 0.925 RESID 140 (G): N 111.669 111.669 116.389 -4.720 RESID 140 (G): CA 46.073 46.073 45.089 0.984 RESID 140 (G): H 8.869 8.869 8.410 0.459 RESID 141 (S): N 113.461 113.461 118.251 -4.790 RESID 141 (S): HA 4.854 4.854 4.498 0.356 RESID 141 (S): CA 57.300 57.300 58.529 -1.229 RESID 141 (S): CB 65.789 65.789 63.892 1.897 RESID 141 (S): H 7.852 7.852 7.767 0.085 RESID 142 (T): N 117.213 117.213 119.101 -1.888 RESID 142 (T): HA 4.424 4.424 3.554 0.870 RESID 142 (T): CA 60.586 60.586 61.897 -1.310 RESID 142 (T): CB 66.884 66.884 66.404 0.480 RESID 142 (T): H 8.722 8.722 8.415 0.307 RESID 143 (S): N 114.963 114.963 115.659 -0.696 RESID 143 (S): HA 5.512 5.512 5.077 0.435 RESID 143 (S): CA 56.753 56.753 56.984 -0.231 RESID 143 (S): CB 66.337 66.337 66.340 -0.003 RESID 143 (S): H 7.856 7.856 8.079 -0.223 RESID 144 (M): N 123.663 123.663 120.277 3.386 RESID 144 (M): HA 4.811 4.811 4.611 0.201 RESID 144 (M): CA 54.014 54.014 53.796 0.218 RESID 144 (M): CB 37.036 37.036 36.938 0.098 RESID 144 (M): H 9.000 9.000 8.353 0.647 RESID 145 (K): N 125.649 125.649 126.217 -0.568 RESID 145 (K): HA 4.735 4.735 5.116 -0.381 RESID 145 (K): CA 54.288 54.288 53.830 0.458 RESID 145 (K): CB 34.846 34.846 36.334 -1.488 RESID 145 (K): H 8.782 8.782 8.987 -0.205 RESID 146 (G): N 111.190 111.190 112.437 -1.247 RESID 146 (G): CA 43.882 43.882 43.422 0.459 RESID 146 (G): H 7.960 7.960 8.002 -0.042 RESID 147 (I): N 119.909 119.909 125.437 -5.528 RESID 147 (I): HA 4.841 4.841 5.105 -0.264 RESID 147 (I): CA 58.396 58.396 59.384 -0.988 RESID 147 (I): CB 38.132 38.132 39.625 -1.493 RESID 147 (I): H 8.070 8.070 8.264 -0.194 RESID 148 (I): N 129.024 129.024 128.542 0.482 RESID 148 (I): HA 4.521 4.521 4.547 -0.026 RESID 148 (I): CA 59.217 59.217 60.162 -0.945 RESID 148 (I): CB 41.965 41.965 40.773 1.192 RESID 148 (I): H 9.848 9.848 9.445 0.403 RESID 149 (R): N 128.476 128.476 128.288 0.188 RESID 149 (R): HA 5.242 5.242 5.155 0.087 RESID 149 (R): CA 53.193 53.193 54.127 -0.934 RESID 149 (R): CB 31.286 31.286 30.919 0.367 RESID 149 (R): H 8.847 8.847 9.259 -0.412 RESID 150 (V): N 117.388 117.388 122.038 -4.650 RESID 150 (V): HA 5.157 5.157 5.164 -0.007 RESID 150 (V): CA 57.574 57.574 58.538 -0.964 RESID 150 (V): CB 34.024 34.024 34.986 -0.962 RESID 150 (V): H 8.866 8.866 8.597 0.269 RESID 151 (L): N 121.468 121.468 125.015 -3.547 RESID 151 (L): HA 4.420 4.420 4.745 -0.325 RESID 151 (L): CA 54.288 54.288 53.195 1.093 RESID 151 (L): CB 44.430 44.430 43.106 1.324 RESID 151 (L): H 8.405 8.405 8.261 0.144 RESID 152 (N): N 127.400 127.400 124.966 2.434 RESID 152 (N): HA 4.682 4.682 4.711 -0.029 RESID 152 (N): CA 53.467 53.467 53.552 -0.085 RESID 152 (N): CB 35.941 35.941 38.318 -2.377 RESID 152 (N): H 9.019 9.019 8.874 0.145 RESID 153 (I): N 119.199 119.199 118.907 0.292 RESID 153 (I): HA 4.302 4.302 4.554 -0.252 RESID 153 (I): CA 61.408 61.408 60.532 0.876 RESID 153 (I): CB 39.227 39.227 38.660 0.567 RESID 153 (I): H 7.922 7.922 7.835 0.088 RESID 154 (S): N 112.583 112.583 115.259 -2.676 RESID 154 (S): HA 4.535 4.535 4.693 -0.158 RESID 154 (S): CA 57.026 57.026 57.811 -0.785 RESID 154 (S): CB 65.515 65.515 65.629 -0.114 RESID 154 (S): H 7.393 7.393 7.672 -0.279 RESID 155 (F): N 123.790 123.790 123.770 0.020 RESID 155 (F): HA 4.422 4.422 4.423 -0.001 RESID 155 (F): CA 60.312 60.312 60.353 -0.041 RESID 155 (F): CB 38.953 38.953 39.820 -0.867 RESID 155 (F): H 8.744 8.744 8.683 0.061 RESID 156 (E): N 119.425 119.425 121.262 -1.837 RESID 156 (E): HA 4.279 4.279 4.119 0.160 RESID 156 (E): CA 56.479 56.479 55.888 0.591 RESID 156 (E): CB 29.917 29.917 28.054 1.863 RESID 156 (E): H 8.365 8.365 8.624 -0.259 RESID 157 (K): N 122.539 122.539 122.252 0.287 RESID 157 (K): HA 4.912 4.912 4.645 0.267 RESID 157 (K): CA 55.657 55.657 54.541 1.116 RESID 157 (K): CB 37.036 37.036 33.647 3.389 RESID 157 (K): H 8.172 8.172 7.855 0.317 RESID 158 (L): N 122.891 122.891 127.673 -4.782 RESID 158 (L): HA 4.380 4.380 4.552 -0.172 RESID 158 (L): CA 54.836 54.836 54.030 0.806 RESID 158 (L): CB 46.347 46.347 43.374 2.973 RESID 158 (L): H 8.542 8.542 8.898 -0.356 RESID 159 (V): N 123.985 123.985 126.056 -2.071 RESID 159 (V): HA 4.426 4.426 4.147 0.279 RESID 159 (V): CA 61.134 61.134 61.654 -0.520 RESID 159 (V): CB 33.477 33.477 30.134 3.343 RESID 159 (V): H 8.722 8.722 8.598 0.124 RESID 160 (Y): N 123.086 123.086 128.694 -5.608 RESID 160 (Y): HA 5.334 5.334 5.002 0.332 RESID 160 (Y): CA 55.383 55.383 57.113 -1.730 RESID 160 (Y): CB 42.239 42.239 40.766 1.473 RESID 160 (Y): H 9.036 9.036 8.749 0.287 RESID 161 (V): N 121.753 121.753 125.398 -3.645 RESID 161 (V): HA 4.394 4.394 4.677 -0.283 RESID 161 (V): CA 61.408 61.408 60.867 0.541 RESID 161 (V): CB 32.929 32.929 32.208 0.721 RESID 161 (V): H 9.291 9.291 9.095 0.196 RESID 162 (R): N 129.832 129.832 127.771 2.061 RESID 162 (R): HA 5.475 5.475 5.065 0.410 RESID 162 (R): CA 55.110 55.110 55.086 0.024 RESID 162 (R): CB 31.286 31.286 33.492 -2.206 RESID 162 (R): H 8.857 8.857 9.195 -0.338 RESID 163 (M): N 125.116 125.116 121.367 3.749 RESID 163 (M): HA 5.978 5.978 5.551 0.427 RESID 163 (M): CA 53.193 53.193 53.014 0.179 RESID 163 (M): CB 38.406 38.406 36.046 2.360 RESID 163 (M): H 9.483 9.483 8.474 1.009 RESID 164 (S): N 112.107 112.107 113.282 -1.175 RESID 164 (S): HA 4.554 4.554 4.547 0.007 RESID 164 (S): CA 57.026 57.026 57.302 -0.276 RESID 164 (S): CB 64.146 64.146 65.049 -0.903 RESID 164 (S): H 8.636 8.636 8.194 0.442 RESID 165 (L): N 128.731 128.731 125.434 3.297 RESID 165 (L): HA 4.874 4.874 5.055 -0.181 RESID 165 (L): CA 54.288 54.288 54.089 0.199 RESID 165 (L): CB 42.513 42.513 42.040 0.473 RESID 165 (L): H 9.082 9.082 8.583 0.499 RESID 166 (D): N 121.872 121.872 120.063 1.809 RESID 166 (D): HA 4.750 4.750 4.766 -0.016 RESID 166 (D): CA 52.097 52.097 52.809 -0.712 RESID 166 (D): CB 40.049 40.049 43.324 -3.275 RESID 166 (D): H 8.276 8.276 7.250 1.026 RESID 167 (D): N 118.123 118.123 118.053 0.070 RESID 167 (D): HA 4.136 4.136 4.676 -0.540 RESID 167 (D): CA 56.205 56.205 55.257 0.949 RESID 167 (D): CB 38.679 38.679 41.035 -2.356 RESID 167 (D): H 8.908 8.908 8.591 0.317 RESID 168 (W): N 108.312 108.312 116.026 -7.714 RESID 168 (W): HA 3.802 3.802 4.362 -0.560 RESID 168 (W): CA 58.669 58.669 58.085 0.584 RESID 168 (W): CB 24.166 24.166 26.229 -2.063 RESID 168 (W): H 8.260 8.260 7.923 0.337 RESID 169 (Q): N 123.579 123.579 117.525 6.054 RESID 169 (Q): HA 4.101 4.101 4.309 -0.208 RESID 169 (Q): CA 59.491 59.491 57.153 2.338 RESID 169 (Q): CB 28.548 28.548 29.239 -0.691 RESID 169 (Q): H 7.656 7.656 8.271 -0.615 RESID 170 (T): N 113.203 113.203 115.389 -2.186 RESID 170 (T): HA 4.487 4.487 4.543 -0.056 RESID 170 (T): CA 60.860 60.860 61.151 -0.291 RESID 170 (T): CB 72.909 72.909 70.858 2.051 RESID 170 (T): H 9.892 9.892 7.440 2.452 RESID 171 (H): N 113.176 113.176 123.344 -10.168 RESID 171 (H): HA 5.393 5.393 5.529 -0.136 RESID 171 (H): CA 55.383 55.383 53.940 1.443 RESID 171 (H): CB 33.203 33.203 31.261 1.942 RESID 171 (H): H 7.870 7.870 8.088 -0.218 RESID 172 (Y): N 118.397 118.397 122.080 -3.683 RESID 172 (Y): HA 4.750 4.750 4.494 0.256 RESID 172 (Y): CA 57.300 57.300 56.684 0.616 RESID 172 (Y): CB 41.692 41.692 38.284 3.408 RESID 172 (Y): H 9.040 9.040 8.197 0.843 RESID 173 (D): N 124.367 124.367 119.878 4.489 RESID 173 (D): HA 5.653 5.653 4.533 1.120 RESID 173 (D): CA 53.467 53.467 55.796 -2.329 RESID 173 (D): CB 41.965 41.965 39.831 2.134 RESID 173 (D): H 8.454 8.454 8.519 -0.065 RESID 174 (I): N 125.740 125.740 122.418 3.322 RESID 174 (I): HA 4.227 4.227 4.027 0.200 RESID 174 (I): CA 60.586 60.586 59.845 0.741 RESID 174 (I): CB 41.144 41.144 40.824 0.320 RESID 174 (I): H 9.567 9.567 8.530 1.037 RESID 175 (L): N 129.668 129.668 130.103 -0.435 RESID 175 (L): HA 4.195 4.195 4.582 -0.387 RESID 175 (L): CA 55.110 55.110 53.938 1.172 RESID 175 (L): CB 42.239 42.239 42.344 -0.105 RESID 175 (L): H 8.662 8.662 8.348 0.314 RESID 176 (A): N 132.270 132.270 131.084 1.186 RESID 176 (A): HA 4.711 4.711 4.366 0.345 RESID 176 (A): CA 51.550 51.550 52.327 -0.777 RESID 176 (A): CB 19.785 19.785 20.082 -0.297 RESID 176 (A): H 8.921 8.921 8.961 -0.040 RESID 177 (E): N 120.299 120.299 122.967 -2.668 RESID 177 (E): HA 4.754 4.754 4.495 0.259 RESID 177 (E): CA 54.836 54.836 55.117 -0.281 RESID 177 (E): CB 32.655 32.655 31.159 1.496 RESID 177 (E): H 9.131 9.131 8.935 0.196 RESID 178 (Y): N 127.129 127.129 126.742 0.387 RESID 178 (Y): HA 3.272 3.272 3.444 -0.172 RESID 178 (Y): CA 58.396 58.396 58.304 0.092 RESID 178 (Y): CB 38.132 38.132 38.380 -0.248 RESID 178 (Y): H 9.078 9.078 8.606 0.472 RESID 179 (V): N 132.469 132.469 129.674 2.795 RESID 179 (V): HA 3.935 3.935 4.013 -0.078 RESID 179 (V): CA 59.765 59.765 59.794 -0.029 RESID 179 (V): CB 31.012 31.012 32.100 -1.088 RESID 179 (V): H 7.741 7.741 8.426 -0.685 RESID 180 (P): HA 3.996 3.996 4.183 -0.187 RESID 180 (P): CA 63.598 63.598 64.243 -0.645 RESID 180 (P): CB 32.107 32.107 31.265 0.842 RESID 181 (N): N 115.296 115.296 116.740 -1.444 RESID 181 (N): HA 4.488 4.488 4.509 -0.021 RESID 181 (N): CA 54.562 54.562 54.662 -0.100 RESID 181 (N): CB 37.584 37.584 37.258 0.326 RESID 181 (N): H 8.698 8.698 8.682 0.016 RESID 182 (S): N 112.170 112.170 113.242 -1.072 RESID 182 (S): HA 4.150 4.150 4.475 -0.325 RESID 182 (S): CA 59.491 59.491 59.054 0.437 RESID 182 (S): CB 63.872 63.872 63.132 0.740 RESID 182 (S): H 7.754 7.754 7.808 -0.054 RESID 183 (C): N 124.382 124.382 120.765 3.617 RESID 183 (C): HA 5.252 5.252 4.868 0.384 RESID 183 (C): CA 59.217 59.217 58.849 0.368 RESID 183 (C): CB 28.548 28.548 30.009 -1.461 RESID 183 (C): H 8.115 8.115 7.501 0.614 RESID 184 (D): N 130.284 130.284 126.978 3.306 RESID 184 (D): HA 4.894 4.894 4.864 0.030 RESID 184 (D): CA 52.371 52.371 53.020 -0.650 RESID 184 (D): CB 40.322 40.322 41.055 -0.733 RESID 184 (D): H 8.748 8.748 8.397 0.351 RESID 185 (G): N 113.783 113.783 108.694 5.089 RESID 185 (G): CA 45.799 45.799 46.087 -0.288 RESID 185 (G): H 8.727 8.727 7.872 0.855 RESID 186 (E): N 120.957 120.957 119.262 1.695 RESID 186 (E): HA 4.417 4.417 4.445 -0.028 RESID 186 (E): CA 58.122 58.122 57.359 0.763 RESID 186 (E): CB 31.834 31.834 30.939 0.895 RESID 186 (E): H 8.075 8.075 8.273 -0.198 RESID 187 (T): N 111.439 111.439 110.662 0.777 RESID 187 (T): HA 5.408 5.408 5.146 0.262 RESID 187 (T): CA 59.765 59.765 60.154 -0.389 RESID 187 (T): CB 74.004 74.004 71.433 2.571 RESID 187 (T): H 8.859 8.859 7.668 1.191 RESID 188 (D): N 117.200 117.200 123.875 -6.675 RESID 188 (D): HA 4.929 4.929 5.148 -0.219 RESID 188 (D): CA 53.740 53.740 54.168 -0.428 RESID 188 (D): CB 47.442 47.442 44.149 3.293 RESID 188 (D): H 8.265 8.265 9.106 -0.841 RESID 189 (Q): N 114.492 114.492 119.280 -4.788 RESID 189 (Q): HA 5.647 5.647 5.332 0.315 RESID 189 (Q): CA 54.288 54.288 54.906 -0.618 RESID 189 (Q): CB 32.381 32.381 31.227 1.153 RESID 189 (Q): H 8.130 8.130 8.863 -0.733 RESID 190 (F): N 118.210 118.210 124.622 -6.412 RESID 190 (F): HA 5.087 5.087 5.386 -0.299 RESID 190 (F): CA 55.931 55.931 55.877 0.054 RESID 190 (F): CB 44.156 44.156 43.423 0.733 RESID 190 (F): H 9.135 9.135 9.372 -0.237 RESID 191 (S): N 117.213 117.213 115.579 1.634 RESID 191 (S): HA 5.711 5.711 5.996 -0.285 RESID 191 (S): CA 56.205 56.205 56.616 -0.411 RESID 191 (S): CB 67.158 67.158 66.395 0.763 RESID 191 (S): H 10.154 10.154 9.195 0.959 RESID 192 (F): N 116.627 116.627 117.702 -1.075 RESID 192 (F): HA 5.079 5.079 5.031 0.048 RESID 192 (F): CA 56.205 56.205 55.990 0.215 RESID 192 (F): CB 41.418 41.418 41.829 -0.411 RESID 192 (F): H 8.370 8.370 8.853 -0.483 RESID 193 (K): N 120.052 120.052 118.703 1.349 RESID 193 (K): HA 4.993 4.993 4.873 0.120 RESID 193 (K): CA 54.836 54.836 54.715 0.121 RESID 193 (K): CB 36.215 36.215 35.353 0.862 RESID 193 (K): H 8.258 8.258 8.233 0.025 RESID 194 (I): N 122.112 122.112 120.757 1.355 RESID 194 (I): HA 4.297 4.297 4.499 -0.202 RESID 194 (I): CA 60.312 60.312 59.122 1.190 RESID 194 (I): CB 42.787 42.787 41.820 0.967 RESID 194 (I): H 8.506 8.506 8.495 0.011 RESID 195 (S): N 120.869 120.869 118.842 2.027 RESID 195 (S): HA 5.037 5.037 4.369 0.668 RESID 195 (S): CA 57.026 57.026 59.673 -2.647 RESID 195 (S): CB 65.241 65.241 63.676 1.565 RESID 195 (S): H 8.476 8.476 8.615 -0.139 RESID 196 (L): N 124.651 124.651 117.635 7.016 RESID 196 (L): HA 4.727 4.727 4.389 0.338 RESID 196 (L): CA 54.014 54.014 55.800 -1.786 RESID 196 (L): CB 43.608 43.608 41.717 1.891 RESID 196 (L): H 8.235 8.235 8.205 0.030 RESID 197 (V): N 118.330 118.330 112.873 5.457 RESID 197 (V): HA 4.678 4.678 4.769 -0.091 RESID 197 (V): CA 58.396 58.396 58.755 -0.359 RESID 197 (V): CB 32.107 32.107 33.141 -1.034 RESID 197 (V): H 8.085 8.085 8.297 -0.212 RESID 198 (P): HA 4.574 4.574 4.421 0.153 RESID 198 (P): CA 62.503 62.503 66.559 -4.056 RESID 198 (P): CB 32.381 32.381 29.322 3.059 RESID 199 (P): HA 4.463 4.463 4.092 0.371 RESID 199 (P): CA 63.872 63.872 64.953 -1.081 RESID 199 (P): CB 33.203 33.203 30.693 2.510 RESID 200 (Y): N 123.827 123.827 115.913 7.914 RESID 200 (Y): HA 4.307 4.307 4.739 -0.432 RESID 200 (Y): CA 58.669 58.669 58.356 0.313 RESID 200 (Y): CB 38.406 38.406 40.185 -1.779 RESID 200 (Y): H 8.639 8.639 7.890 0.749 RESID 201 (Q): N 119.372 119.372 119.043 0.329 RESID 201 (Q): HA 3.944 3.944 4.621 -0.677 RESID 201 (Q): CA 54.836 54.836 55.243 -0.407 RESID 201 (Q): CB 28.000 28.000 31.772 -3.772 RESID 201 (Q): H 7.122 7.122 8.044 -0.922 RESID 202 (K): N 123.738 123.738 124.579 -0.841 RESID 202 (K): HA 4.135 4.135 4.589 -0.454 RESID 202 (K): CA 55.110 55.110 56.090 -0.980 RESID 202 (K): CB 34.298 34.298 32.447 1.851 RESID 202 (K): H 7.218 7.218 8.844 -1.626 RESID 203 (D): N 122.644 122.644 119.637 3.007 RESID 203 (D): HA 4.422 4.422 4.612 -0.190 RESID 203 (D): CA 56.205 56.205 55.887 0.318 RESID 203 (D): CB 41.692 41.692 41.668 0.024 RESID 203 (D): H 8.812 8.812 8.265 0.547 RESID 204 (G): N 114.956 114.956 105.822 9.134 RESID 204 (G): CA 45.525 45.525 44.871 0.654 RESID 204 (G): H 9.092 9.092 7.826 1.266 RESID 205 (S): N 117.200 117.200 117.289 -0.089 RESID 205 (S): HA 4.463 4.463 4.509 -0.046 RESID 205 (S): CA 59.765 59.765 58.262 1.503 RESID 205 (S): CB 64.146 64.146 64.709 -0.563 RESID 205 (S): H 7.865 7.865 8.691 -0.826 RESID 206 (K): N 122.239 122.239 119.341 2.898 RESID 206 (K): HA 5.315 5.315 4.255 1.060 RESID 206 (K): CA 55.110 55.110 56.580 -1.470 RESID 206 (K): CB 35.393 35.393 29.854 5.539 RESID 206 (K): H 8.603 8.603 8.010 0.593 RESID 207 (V): N 121.460 121.460 121.021 0.439 RESID 207 (V): HA 4.541 4.541 4.089 0.452 RESID 207 (V): CA 60.586 60.586 61.841 -1.255 RESID 207 (V): CB 35.120 35.120 33.033 2.087 RESID 207 (V): H 8.955 8.955 7.707 1.248 RESID 208 (E): N 124.434 124.434 130.230 -5.796 RESID 208 (E): HA 5.900 5.900 5.273 0.627 RESID 208 (E): CA 54.288 54.288 54.491 -0.203 RESID 208 (E): CB 35.120 35.120 31.101 4.019 RESID 208 (E): H 8.220 8.220 8.446 -0.226 RESID 209 (F): N 115.263 115.263 121.871 -6.608 RESID 209 (F): HA 6.474 6.474 6.012 0.462 RESID 209 (F): CA 56.205 56.205 55.347 0.858 RESID 209 (F): CB 42.513 42.513 42.470 0.043 RESID 209 (F): H 9.581 9.581 8.381 1.200 RESID 210 (C): N 115.055 115.055 117.965 -2.910 RESID 210 (C): HA 5.133 5.133 5.155 -0.022 RESID 210 (C): CA 55.931 55.931 57.069 -1.138 RESID 210 (C): CB 30.738 30.738 32.765 -2.027 RESID 210 (C): H 9.632 9.632 9.545 0.087 RESID 211 (I): N 120.292 120.292 122.978 -2.686 RESID 211 (I): HA 4.826 4.826 4.752 0.074 RESID 211 (I): CA 60.860 60.860 60.661 0.199 RESID 211 (I): CB 41.418 41.418 38.969 2.449 RESID 211 (I): H 9.042 9.042 9.193 -0.151 RESID 212 (R): N 128.279 128.279 128.587 -0.308 RESID 212 (R): HA 4.210 4.210 3.693 0.517 RESID 212 (R): CA 54.562 54.562 54.438 0.124 RESID 212 (R): CB 32.929 32.929 29.974 2.955 RESID 212 (R): H 9.115 9.115 9.096 0.019 RESID 213 (Y): N 129.561 129.561 130.115 -0.554 RESID 213 (Y): HA 5.469 5.469 5.274 0.195 RESID 213 (Y): CA 52.645 52.645 54.635 -1.990 RESID 213 (Y): CB 39.501 39.501 38.296 1.205 RESID 213 (Y): H 9.255 9.255 9.023 0.232 RESID 214 (E): N 127.490 127.490 128.791 -1.301 RESID 214 (E): HA 4.528 4.528 4.265 0.263 RESID 214 (E): CA 55.931 55.931 56.287 -0.356 RESID 214 (E): CB 30.738 30.738 29.775 0.963 RESID 214 (E): H 9.442 9.442 8.318 1.124 RESID 215 (T): N 112.986 112.986 116.657 -3.671 RESID 215 (T): HA 5.064 5.064 5.038 0.026 RESID 215 (T): CA 59.765 59.765 59.056 0.709 RESID 215 (T): CB 73.183 73.183 71.244 1.939 RESID 215 (T): H 7.566 7.566 8.569 -1.003 RESID 216 (S): N 113.374 113.374 115.633 -2.259 RESID 216 (S): HA 4.360 4.360 4.459 -0.099 RESID 216 (S): CA 60.039 60.039 59.666 0.374 RESID 216 (S): CB 62.777 62.777 63.328 -0.551 RESID 216 (S): H 8.069 8.069 8.305 -0.236 RESID 217 (V): N 112.866 112.866 115.075 -2.209 RESID 217 (V): HA 4.534 4.534 4.604 -0.070 RESID 217 (V): CA 60.586 60.586 60.998 -0.413 RESID 217 (V): CB 31.286 31.286 31.727 -0.441 RESID 217 (V): H 7.965 7.965 7.275 0.690 RESID 218 (G): N 109.366 109.366 109.415 -0.049 RESID 218 (G): CA 44.430 44.430 44.218 0.212 RESID 218 (G): H 6.900 6.900 7.433 -0.533 RESID 219 (T): N 119.025 119.025 118.377 0.648 RESID 219 (T): HA 4.779 4.779 4.894 -0.115 RESID 219 (T): CA 61.682 61.682 62.714 -1.032 RESID 219 (T): CB 69.897 69.897 68.941 0.957 RESID 219 (T): H 8.128 8.128 8.081 0.047 RESID 220 (F): N 127.441 127.441 127.862 -0.421 RESID 220 (F): HA 4.859 4.859 4.700 0.159 RESID 220 (F): CA 56.753 56.753 57.098 -0.345 RESID 220 (F): CB 41.418 41.418 40.058 1.360 RESID 220 (F): H 9.157 9.157 9.220 -0.063 RESID 221 (W): N 123.708 123.708 126.540 -2.832 RESID 221 (W): HA 5.606 5.606 5.369 0.237 RESID 221 (W): CA 55.931 55.931 56.772 -0.841 RESID 221 (W): CB 31.012 31.012 30.687 0.325 RESID 221 (W): H 9.078 9.078 8.657 0.421 RESID 222 (S): N 118.923 118.923 119.964 -1.041 RESID 222 (S): HA 5.132 5.132 4.719 0.413 RESID 222 (S): CA 57.026 57.026 57.772 -0.746 RESID 222 (S): CB 64.968 64.968 62.855 2.113 RESID 222 (S): H 9.642 9.642 8.898 0.744 RESID 223 (N): N 124.936 124.936 124.876 0.060 RESID 223 (N): HA 4.670 4.670 4.651 0.019 RESID 223 (N): CA 51.550 51.550 52.470 -0.920 RESID 223 (N): CB 37.858 37.858 41.837 -3.979 RESID 223 (N): H 9.004 9.004 8.133 0.871 RESID 224 (N): HA 4.190 4.190 4.800 -0.610 RESID 224 (N): CA 52.371 52.371 51.686 0.685 RESID 224 (N): CB 35.667 35.667 39.889 -4.223 RESID 225 (N): N 115.920 115.920 117.725 -1.805 RESID 225 (N): HA 4.327 4.327 4.551 -0.224 RESID 225 (N): CA 54.288 54.288 54.971 -0.683 RESID 225 (N): CB 37.310 37.310 38.389 -1.079 RESID 225 (N): H 8.768 8.768 8.682 0.086 RESID 226 (G): N 104.550 104.550 106.288 -1.738 RESID 226 (G): CA 45.251 45.251 45.517 -0.266 RESID 226 (G): H 7.444 7.444 8.282 -0.838 RESID 227 (T): N 111.964 111.964 113.722 -1.758 RESID 227 (T): HA 4.298 4.298 4.379 -0.081 RESID 227 (T): CA 61.682 61.682 61.701 -0.019 RESID 227 (T): CB 70.444 70.444 70.205 0.239 RESID 227 (T): H 7.176 7.176 7.344 -0.168 RESID 228 (N): HA 4.015 4.015 4.995 -0.980 RESID 228 (N): CA 55.110 55.110 53.140 1.970 RESID 228 (N): CB 38.406 38.406 40.799 -2.393 RESID 229 (Y): N 119.605 119.605 118.964 0.641 RESID 229 (Y): HA 3.896 3.896 3.568 0.328 RESID 229 (Y): CA 58.669 58.669 55.741 2.928 RESID 229 (Y): CB 37.036 37.036 37.854 -0.818 RESID 229 (Y): H 8.355 8.355 7.802 0.553 RESID 230 (T): N 118.972 118.972 119.007 -0.035 RESID 230 (T): HA 5.558 5.558 5.089 0.469 RESID 230 (T): CA 62.503 62.503 62.931 -0.428 RESID 230 (T): CB 70.444 70.444 70.067 0.377 RESID 230 (T): H 8.069 8.069 8.173 -0.104 RESID 231 (L): N 125.108 125.108 126.342 -1.234 RESID 231 (L): HA 5.262 5.262 5.206 0.056 RESID 231 (L): CA 53.193 53.193 54.143 -0.950 RESID 231 (L): CB 46.347 46.347 46.382 -0.035 RESID 231 (L): H 9.366 9.366 8.436 0.930 RESID 232 (V): N 118.868 118.868 116.394 2.474 RESID 232 (V): HA 4.981 4.981 4.587 0.394 RESID 232 (V): CA 59.491 59.491 60.328 -0.837 RESID 232 (V): CB 35.120 35.120 32.445 2.675 RESID 232 (V): H 9.057 9.057 8.435 0.622 RESID 233 (C): N 127.646 127.646 127.889 -0.243 RESID 233 (C): HA 5.037 5.037 4.365 0.672 RESID 233 (C): CA 58.122 58.122 60.444 -2.321 RESID 233 (C): CB 27.452 27.452 25.887 1.565 RESID 233 (C): H 8.975 8.975 9.006 -0.031 RESID 234 (Q): N 127.581 127.581 123.206 4.375 RESID 234 (Q): HA 5.188 5.188 4.669 0.519 RESID 234 (Q): CA 54.014 54.014 54.404 -0.390 RESID 234 (Q): CB 32.655 32.655 31.426 1.229 RESID 234 (Q): H 9.224 9.224 8.148 1.076 RESID 235 (K): N 124.479 124.479 122.942 1.537 RESID 235 (K): HA 4.030 4.030 4.642 -0.612 RESID 235 (K): CA 56.753 56.753 54.898 1.855 RESID 235 (K): CB 33.203 33.203 34.020 -0.817 RESID 235 (K): H 8.909 8.909 8.529 0.380 RESID 236 (K): N 127.561 127.561 121.172 6.389 RESID 236 (K): HA 4.066 4.066 4.118 -0.052 RESID 236 (K): CA 56.752 56.752 58.807 -2.055 RESID 236 (K): CB 33.395 33.395 32.584 0.811 RESID 236 (K): H 8.419 8.419 8.379 0.040 N HA C CA CB H RESID 102 (Q): -6.296 -0.071 ----- -0.375 0.709 0.068 RESID 103 (T): -0.868 0.305 ----- -1.482 0.889 -0.226 RESID 104 (E): 0.012 0.011 ----- -0.009 -0.142 0.043 RESID 105 (E): 3.401 0.312 ----- -1.217 3.429 -0.195 RESID 106 (Y): 3.867 1.085 ----- -0.640 4.769 -0.253 RESID 107 (V): 0.334 -0.019 ----- 0.089 -0.168 1.742 RESID 108 (L): -2.291 -0.369 ----- -0.351 -0.539 0.378 RESID 109 (S): -1.538 -0.001 ----- -0.568 0.477 0.498 RESID 110 (P): ----- -0.086 ----- -5.630 -1.957 ----- RESID 111 (L): 0.370 0.114 ----- -1.377 -0.194 -0.411 RESID 112 (F): 0.200 0.114 ----- -1.202 -0.290 -0.523 RESID 113 (D): 0.935 -0.014 ----- -0.670 -0.870 0.139 RESID 114 (L): 1.855 -0.164 ----- 1.147 -2.716 0.302 RESID 115 (P): ----- -0.062 ----- 0.462 1.044 ----- RESID 116 (A): -0.311 -0.014 ----- 0.241 -0.229 1.445 RESID 117 (S): -2.353 -0.106 ----- -0.642 0.267 0.075 RESID 118 (K): 0.160 -0.098 ----- 0.310 -0.855 0.309 RESID 119 (E): -0.806 -0.105 ----- 0.242 -0.404 -0.133 RESID 120 (D): 1.570 -0.098 ----- -0.143 0.995 -0.646 RESID 121 (L): -0.877 -0.100 ----- 0.794 -0.506 -0.532 RESID 122 (M): -0.092 0.155 ----- -0.247 -1.355 0.171 RESID 123 (Q): 2.097 -0.010 ----- 0.807 -0.214 -0.420 RESID 124 (Q): 1.803 -0.166 ----- 1.595 -0.129 0.175 RESID 125 (L): 1.310 -0.558 ----- 1.551 0.769 0.684 RESID 126 (Q): -1.986 -0.408 ----- 1.278 -0.914 -0.541 RESID 127 (V): -1.601 -0.185 ----- 0.714 -0.202 -0.538 RESID 128 (Q): -1.324 -0.389 ----- 3.652 3.984 0.351 RESID 129 (K): -5.838 -0.346 ----- 1.883 -0.876 0.806 RESID 130 (A): -0.813 0.425 ----- 0.270 1.993 -0.035 RESID 131 (M): -7.105 -0.761 ----- 2.401 0.784 -0.249 RESID 132 (L): -4.082 -0.096 ----- -0.123 0.719 -2.199 RESID 133 (E): 2.876 -0.072 ----- -0.096 0.123 0.398 RESID 134 (S): -1.110 -0.016 ----- 0.202 0.425 0.084 RESID 135 (T): -4.720 0.042 ----- -1.790 1.977 -0.197 RESID 136 (E): -5.318 -0.658 ----- 0.030 -0.590 -0.427 RESID 137 (Y): 2.265 0.360 ----- -1.768 -0.504 -0.406 RESID 138 (V): 2.186 0.023 ----- 1.338 0.822 -0.482 RESID 139 (P): ----- 0.110 ----- 0.407 0.925 ----- RESID 140 (G): -4.720 ----- ----- 0.984 ----- 0.459 RESID 141 (S): -4.790 0.356 ----- -1.229 1.897 0.085 RESID 142 (T): -1.888 0.870 ----- -1.310 0.480 0.307 RESID 143 (S): -0.696 0.435 ----- -0.231 -0.003 -0.223 RESID 144 (M): 3.386 0.201 ----- 0.218 0.098 0.647 RESID 145 (K): -0.568 -0.381 ----- 0.458 -1.488 -0.205 RESID 146 (G): -1.247 ----- ----- 0.459 ----- -0.042 RESID 147 (I): -5.528 -0.264 ----- -0.988 -1.493 -0.194 RESID 148 (I): 0.482 -0.026 ----- -0.945 1.192 0.403 RESID 149 (R): 0.188 0.087 ----- -0.934 0.367 -0.412 RESID 150 (V): -4.650 -0.007 ----- -0.964 -0.962 0.269 RESID 151 (L): -3.547 -0.325 ----- 1.093 1.324 0.144 RESID 152 (N): 2.434 -0.029 ----- -0.085 -2.377 0.145 RESID 153 (I): 0.292 -0.252 ----- 0.876 0.567 0.088 RESID 154 (S): -2.676 -0.158 ----- -0.785 -0.114 -0.279 RESID 155 (F): 0.020 -0.001 ----- -0.041 -0.867 0.061 RESID 156 (E): -1.837 0.160 ----- 0.591 1.863 -0.259 RESID 157 (K): 0.287 0.267 ----- 1.116 3.389 0.317 RESID 158 (L): -4.782 -0.172 ----- 0.806 2.973 -0.356 RESID 159 (V): -2.071 0.279 ----- -0.520 3.343 0.124 RESID 160 (Y): -5.608 0.332 ----- -1.730 1.473 0.287 RESID 161 (V): -3.645 -0.283 ----- 0.541 0.721 0.196 RESID 162 (R): 2.061 0.410 ----- 0.024 -2.206 -0.338 RESID 163 (M): 3.749 0.427 ----- 0.179 2.360 1.009 RESID 164 (S): -1.175 0.007 ----- -0.276 -0.903 0.442 RESID 165 (L): 3.297 -0.181 ----- 0.199 0.473 0.499 RESID 166 (D): 1.809 -0.016 ----- -0.712 -3.275 1.026 RESID 167 (D): 0.070 -0.540 ----- 0.949 -2.356 0.317 RESID 168 (W): -7.714 -0.560 ----- 0.584 -2.063 0.337 RESID 169 (Q): 6.054 -0.208 ----- 2.338 -0.691 -0.615 RESID 170 (T): -2.186 -0.056 ----- -0.291 2.051 2.452 RESID 171 (H): -10.168 -0.136 ----- 1.443 1.942 -0.218 RESID 172 (Y): -3.683 0.256 ----- 0.616 3.408 0.843 RESID 173 (D): 4.489 1.120 ----- -2.329 2.134 -0.065 RESID 174 (I): 3.322 0.200 ----- 0.741 0.320 1.037 RESID 175 (L): -0.435 -0.387 ----- 1.172 -0.105 0.314 RESID 176 (A): 1.186 0.345 ----- -0.777 -0.297 -0.040 RESID 177 (E): -2.668 0.259 ----- -0.281 1.496 0.196 RESID 178 (Y): 0.387 -0.172 ----- 0.092 -0.248 0.472 RESID 179 (V): 2.795 -0.078 ----- -0.029 -1.088 -0.685 RESID 180 (P): ----- -0.187 ----- -0.645 0.842 ----- RESID 181 (N): -1.444 -0.021 ----- -0.100 0.326 0.016 RESID 182 (S): -1.072 -0.325 ----- 0.437 0.740 -0.054 RESID 183 (C): 3.617 0.384 ----- 0.368 -1.461 0.614 RESID 184 (D): 3.306 0.030 ----- -0.650 -0.733 0.351 RESID 185 (G): 5.089 ----- ----- -0.288 ----- 0.855 RESID 186 (E): 1.695 -0.028 ----- 0.763 0.895 -0.198 RESID 187 (T): 0.777 0.262 ----- -0.389 2.571 1.191 RESID 188 (D): -6.675 -0.219 ----- -0.428 3.293 -0.841 RESID 189 (Q): -4.788 0.315 ----- -0.618 1.153 -0.733 RESID 190 (F): -6.412 -0.299 ----- 0.054 0.733 -0.237 RESID 191 (S): 1.634 -0.285 ----- -0.411 0.763 0.959 RESID 192 (F): -1.075 0.048 ----- 0.215 -0.411 -0.483 RESID 193 (K): 1.349 0.120 ----- 0.121 0.862 0.025 RESID 194 (I): 1.355 -0.202 ----- 1.190 0.967 0.011 RESID 195 (S): 2.027 0.668 ----- -2.647 1.565 -0.139 RESID 196 (L): 7.016 0.338 ----- -1.786 1.891 0.030 RESID 197 (V): 5.457 -0.091 ----- -0.359 -1.034 -0.212 RESID 198 (P): ----- 0.153 ----- -4.056 3.059 ----- RESID 199 (P): ----- 0.371 ----- -1.081 2.510 ----- RESID 200 (Y): 7.914 -0.432 ----- 0.313 -1.779 0.749 RESID 201 (Q): 0.329 -0.677 ----- -0.407 -3.772 -0.922 RESID 202 (K): -0.841 -0.454 ----- -0.980 1.851 -1.626 RESID 203 (D): 3.007 -0.190 ----- 0.318 0.024 0.547 RESID 204 (G): 9.134 ----- ----- 0.654 ----- 1.266 RESID 205 (S): -0.089 -0.046 ----- 1.503 -0.563 -0.826 RESID 206 (K): 2.898 1.060 ----- -1.470 5.539 0.593 RESID 207 (V): 0.439 0.452 ----- -1.255 2.087 1.248 RESID 208 (E): -5.796 0.627 ----- -0.203 4.019 -0.226 RESID 209 (F): -6.608 0.462 ----- 0.858 0.043 1.200 RESID 210 (C): -2.910 -0.022 ----- -1.138 -2.027 0.087 RESID 211 (I): -2.686 0.074 ----- 0.199 2.449 -0.151 RESID 212 (R): -0.308 0.517 ----- 0.124 2.955 0.019 RESID 213 (Y): -0.554 0.195 ----- -1.990 1.205 0.232 RESID 214 (E): -1.301 0.263 ----- -0.356 0.963 1.124 RESID 215 (T): -3.671 0.026 ----- 0.709 1.939 -1.003 RESID 216 (S): -2.259 -0.099 ----- 0.374 -0.551 -0.236 RESID 217 (V): -2.209 -0.070 ----- -0.413 -0.441 0.690 RESID 218 (G): -0.049 ----- ----- 0.212 ----- -0.533 RESID 219 (T): 0.648 -0.115 ----- -1.032 0.957 0.047 RESID 220 (F): -0.421 0.159 ----- -0.345 1.360 -0.063 RESID 221 (W): -2.832 0.237 ----- -0.841 0.325 0.421 RESID 222 (S): -1.041 0.413 ----- -0.746 2.113 0.744 RESID 223 (N): 0.060 0.019 ----- -0.920 -3.979 0.871 RESID 224 (N): ----- -0.610 ----- 0.685 -4.223 ----- RESID 225 (N): -1.805 -0.224 ----- -0.683 -1.079 0.086 RESID 226 (G): -1.738 ----- ----- -0.266 ----- -0.838 RESID 227 (T): -1.758 -0.081 ----- -0.019 0.239 -0.168 RESID 228 (N): ----- -0.980 ----- 1.970 -2.393 ----- RESID 229 (Y): 0.641 0.328 ----- 2.928 -0.818 0.553 RESID 230 (T): -0.035 0.469 ----- -0.428 0.377 -0.104 RESID 231 (L): -1.234 0.056 ----- -0.950 -0.035 0.930 RESID 232 (V): 2.474 0.394 ----- -0.837 2.675 0.622 RESID 233 (C): -0.243 0.672 ----- -2.321 1.565 -0.031 RESID 234 (Q): 4.375 0.519 ----- -0.390 1.229 1.076 RESID 235 (K): 1.537 -0.612 ----- 1.855 -0.817 0.380 RESID 236 (K): 6.389 -0.052 ----- -2.055 0.811 0.040 DATA CS_STAT_INFO N RMS: 3.346 ppm Count: 127 Average Difference: 0.415 +/- 3.334 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 130 Average Difference: -0.024 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 136 Average Difference: 0.113 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.774 ppm Count: 130 Average Difference: -0.431 +/- 1.727 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 127 Average Difference: -0.124 +/- 0.631 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.434 -0.029 RESID 101 (M): CA 55.657 55.657 55.084 0.573 RESID 101 (M): CB 32.655 32.655 32.510 0.145 RESID 102 (Q): N 122.307 122.307 125.534 -3.227 RESID 102 (Q): HA 4.371 4.371 4.501 -0.130 RESID 102 (Q): CA 55.931 55.931 55.384 0.547 RESID 102 (Q): CB 29.369 29.369 30.364 -0.996 RESID 102 (Q): H 8.489 8.489 8.428 0.061 RESID 103 (T): N 116.150 116.150 121.951 -5.801 RESID 103 (T): HA 4.296 4.296 4.429 -0.133 RESID 103 (T): CA 61.955 61.955 61.953 0.002 RESID 103 (T): CB 69.897 69.897 69.877 0.020 RESID 103 (T): H 8.182 8.182 8.350 -0.168 RESID 104 (E): N 123.445 123.445 123.260 0.185 RESID 104 (E): HA 4.281 4.281 4.367 -0.086 RESID 104 (E): CA 56.205 56.205 55.729 0.476 RESID 104 (E): CB 30.464 30.464 30.621 -0.157 RESID 104 (E): H 8.423 8.423 8.437 -0.014 RESID 105 (E): N 122.562 122.562 119.612 2.950 RESID 105 (E): HA 4.351 4.351 3.833 0.518 RESID 105 (E): CA 55.931 55.931 56.647 -0.716 RESID 105 (E): CB 32.107 32.107 29.897 2.210 RESID 105 (E): H 8.340 8.340 8.448 -0.108 RESID 106 (Y): N 120.557 120.557 118.439 2.118 RESID 106 (Y): HA 5.020 5.020 4.151 0.869 RESID 106 (Y): CA 57.300 57.300 57.895 -0.595 RESID 106 (Y): CB 41.692 41.692 37.604 4.088 RESID 106 (Y): H 8.287 8.287 7.909 0.378 RESID 107 (V): N 117.827 117.827 116.154 1.673 RESID 107 (V): HA 4.613 4.613 3.962 0.651 RESID 107 (V): CA 59.491 59.491 59.066 0.424 RESID 107 (V): CB 35.393 35.393 35.802 -0.409 RESID 107 (V): H 9.187 9.187 7.600 1.587 RESID 108 (L): N 122.337 122.337 121.479 0.858 RESID 108 (L): HA 5.007 5.007 5.347 -0.340 RESID 108 (L): CA 53.193 53.193 54.069 -0.876 RESID 108 (L): CB 43.882 43.882 44.167 -0.285 RESID 108 (L): H 8.287 8.287 8.415 -0.128 RESID 109 (S): N 118.013 118.013 118.041 -0.028 RESID 109 (S): HA 4.851 4.851 4.825 0.026 RESID 109 (S): CA 54.562 54.562 54.934 -0.372 RESID 109 (S): CB 64.420 64.420 63.950 0.470 RESID 109 (S): H 8.974 8.974 8.389 0.585 RESID 110 (P): HA 4.643 4.643 4.906 -0.263 RESID 110 (P): CA 55.902 55.902 61.427 -5.525 RESID 110 (P): CB 30.672 30.672 32.100 -1.428 RESID 111 (L): N 122.242 122.242 120.504 1.738 RESID 111 (L): HA 4.664 4.664 4.748 -0.084 RESID 111 (L): CA 53.193 53.193 54.611 -1.418 RESID 111 (L): CB 40.870 40.870 41.032 -0.162 RESID 111 (L): H 8.460 8.460 7.968 0.492 RESID 112 (F): N 114.591 114.591 115.529 -0.938 RESID 112 (F): HA 4.976 4.976 4.911 0.065 RESID 112 (F): CA 54.288 54.288 54.865 -0.577 RESID 112 (F): CB 40.596 40.596 40.791 -0.195 RESID 112 (F): H 6.530 6.530 6.824 -0.294 RESID 113 (D): N 120.637 120.637 121.410 -0.773 RESID 113 (D): HA 4.982 4.982 4.853 0.129 RESID 113 (D): CA 52.919 52.919 54.869 -1.950 RESID 113 (D): CB 43.335 43.335 41.605 1.730 RESID 113 (D): H 8.851 8.851 8.663 0.188 RESID 114 (L): N 122.704 122.704 122.771 -0.067 RESID 114 (L): HA 4.831 4.831 4.994 -0.163 RESID 114 (L): CA 52.919 52.919 51.828 1.091 RESID 114 (L): CB 41.144 41.144 44.178 -3.034 RESID 114 (L): H 8.588 8.588 8.361 0.227 RESID 115 (P): HA 4.447 4.447 4.529 -0.082 RESID 115 (P): CA 63.598 63.598 63.502 0.096 RESID 115 (P): CB 31.560 31.560 31.919 -0.359 RESID 116 (A): N 126.266 126.266 126.463 -0.197 RESID 116 (A): HA 4.224 4.224 4.457 -0.233 RESID 116 (A): CA 53.740 53.740 51.943 1.797 RESID 116 (A): CB 19.511 19.511 20.290 -0.779 RESID 116 (A): H 9.280 9.280 9.277 0.003 RESID 117 (S): N 108.944 108.944 110.650 -1.706 RESID 117 (S): HA 4.727 4.727 4.570 0.157 RESID 117 (S): CA 56.205 56.205 57.278 -1.073 RESID 117 (S): CB 66.611 66.611 63.931 2.680 RESID 117 (S): H 7.564 7.564 7.479 0.085 RESID 118 (K): N 123.715 123.715 125.546 -1.831 RESID 118 (K): HA 4.020 4.020 4.088 -0.068 RESID 118 (K): CA 59.217 59.217 59.331 -0.114 RESID 118 (K): CB 31.560 31.560 31.983 -0.423 RESID 118 (K): H 9.075 9.075 8.839 0.236 RESID 119 (E): N 119.273 119.273 120.559 -1.286 RESID 119 (E): HA 3.936 3.936 4.035 -0.099 RESID 119 (E): CA 60.586 60.586 59.812 0.774 RESID 119 (E): CB 28.821 28.821 29.548 -0.727 RESID 119 (E): H 8.670 8.670 7.930 0.740 RESID 120 (D): N 120.773 120.773 119.696 1.077 RESID 120 (D): HA 4.418 4.418 4.385 0.033 RESID 120 (D): CA 57.300 57.300 57.042 0.258 RESID 120 (D): CB 41.418 41.418 40.335 1.083 RESID 120 (D): H 7.834 7.834 8.297 -0.463 RESID 121 (L): N 120.542 120.542 121.026 -0.484 RESID 121 (L): HA 3.853 3.853 3.960 -0.107 RESID 121 (L): CA 58.943 58.943 58.105 0.838 RESID 121 (L): CB 41.418 41.418 41.912 -0.494 RESID 121 (L): H 7.891 7.891 8.198 -0.307 RESID 122 (M): N 115.657 115.657 116.400 -0.743 RESID 122 (M): HA 4.259 4.259 4.002 0.257 RESID 122 (M): CA 56.753 56.753 57.661 -0.908 RESID 122 (M): CB 29.917 29.917 31.155 -1.238 RESID 122 (M): H 8.551 8.551 8.052 0.499 RESID 123 (Q): N 119.199 119.199 116.556 2.643 RESID 123 (Q): HA 4.080 4.080 4.054 0.026 RESID 123 (Q): CA 59.217 59.217 58.772 0.445 RESID 123 (Q): CB 28.274 28.274 28.433 -0.159 RESID 123 (Q): H 7.942 7.942 8.433 -0.491 RESID 124 (Q): N 118.714 118.714 118.837 -0.123 RESID 124 (Q): HA 4.203 4.203 4.215 -0.012 RESID 124 (Q): CA 58.943 58.943 58.047 0.896 RESID 124 (Q): CB 29.095 29.095 28.561 0.534 RESID 124 (Q): H 7.905 7.905 8.160 -0.255 RESID 125 (L): N 122.726 122.726 120.292 2.434 RESID 125 (L): HA 3.659 3.659 4.198 -0.539 RESID 125 (L): CA 57.574 57.574 55.517 2.057 RESID 125 (L): CB 42.513 42.513 41.520 0.993 RESID 125 (L): H 9.034 9.034 8.377 0.657 RESID 126 (Q): N 114.405 114.405 117.240 -2.835 RESID 126 (Q): HA 3.841 3.841 4.199 -0.358 RESID 126 (Q): CA 58.396 58.396 57.033 1.363 RESID 126 (Q): CB 28.000 28.000 28.981 -0.981 RESID 126 (Q): H 7.437 7.437 7.547 -0.110 RESID 127 (V): N 115.174 115.174 117.099 -1.925 RESID 127 (V): HA 3.960 3.960 4.125 -0.165 RESID 127 (V): CA 64.146 64.146 63.397 0.749 RESID 127 (V): CB 33.203 33.203 33.334 -0.131 RESID 127 (V): H 7.056 7.056 7.819 -0.763 RESID 128 (Q): N 116.167 116.167 117.409 -1.242 RESID 128 (Q): HA 4.355 4.355 4.647 -0.292 RESID 128 (Q): CA 57.574 57.574 54.031 3.543 RESID 128 (Q): CB 30.738 30.738 26.630 4.108 RESID 128 (Q): H 8.323 8.323 8.120 0.203 RESID 129 (K): N 113.827 113.827 119.915 -6.088 RESID 129 (K): HA 3.646 3.646 3.936 -0.290 RESID 129 (K): CA 60.586 60.586 58.584 2.002 RESID 129 (K): CB 30.191 30.191 31.548 -1.357 RESID 129 (K): H 8.621 8.621 7.404 1.217 RESID 130 (A): N 120.394 120.394 120.277 0.117 RESID 130 (A): HA 4.976 4.976 4.720 0.256 RESID 130 (A): CA 51.002 51.002 50.425 0.577 RESID 130 (A): CB 22.249 22.249 19.852 2.397 RESID 130 (A): H 7.891 7.891 7.474 0.417 RESID 131 (M): N 117.794 117.794 120.564 -2.770 RESID 131 (M): HA 4.578 4.578 5.180 -0.602 RESID 131 (M): CA 54.836 54.836 53.486 1.350 RESID 131 (M): CB 38.132 38.132 36.787 1.345 RESID 131 (M): H 8.715 8.715 8.732 -0.017 RESID 132 (L): N 123.183 123.183 121.576 1.607 RESID 132 (L): HA 4.171 4.171 4.515 -0.344 RESID 132 (L): CA 55.931 55.931 55.470 0.461 RESID 132 (L): CB 43.335 43.335 42.937 0.398 RESID 132 (L): H 6.916 6.916 8.381 -1.465 RESID 133 (E): N 128.994 128.994 125.369 3.625 RESID 133 (E): HA 4.395 4.395 4.467 -0.072 RESID 133 (E): CA 57.026 57.026 57.132 -0.106 RESID 133 (E): CB 32.381 32.381 32.061 0.320 RESID 133 (E): H 9.586 9.586 9.148 0.438 RESID 134 (S): N 110.557 110.557 113.610 -3.053 RESID 134 (S): HA 4.768 4.768 4.796 -0.028 RESID 134 (S): CA 57.300 57.300 57.383 -0.083 RESID 134 (S): CB 65.241 65.241 66.147 -0.906 RESID 134 (S): H 7.782 7.782 7.673 0.109 RESID 135 (T): N 110.147 110.147 115.275 -5.128 RESID 135 (T): HA 5.054 5.054 5.025 0.029 RESID 135 (T): CA 59.217 59.217 60.838 -1.621 RESID 135 (T): CB 72.909 72.909 70.196 2.713 RESID 135 (T): H 8.304 8.304 8.567 -0.263 RESID 136 (E): N 120.953 120.953 126.233 -5.280 RESID 136 (E): HA 4.524 4.524 4.768 -0.244 RESID 136 (E): CA 55.110 55.110 55.241 -0.131 RESID 136 (E): CB 33.203 33.203 33.312 -0.109 RESID 136 (E): H 8.648 8.648 9.246 -0.598 RESID 137 (Y): N 126.389 126.389 123.505 2.884 RESID 137 (Y): HA 4.706 4.706 4.512 0.194 RESID 137 (Y): CA 57.848 57.848 57.600 0.248 RESID 137 (Y): CB 38.406 38.406 39.111 -0.705 RESID 137 (Y): H 8.889 8.889 8.108 0.781 RESID 138 (V): N 127.128 127.128 123.671 3.457 RESID 138 (V): HA 4.273 4.273 4.480 -0.207 RESID 138 (V): CA 60.586 60.586 58.852 1.734 RESID 138 (V): CB 32.655 32.655 32.148 0.507 RESID 138 (V): H 7.828 7.828 8.727 -0.899 RESID 139 (P): HA 4.410 4.410 4.567 -0.157 RESID 139 (P): CA 63.872 63.872 63.423 0.449 RESID 139 (P): CB 32.107 32.107 31.263 0.844 RESID 140 (G): N 111.669 111.669 116.910 -5.241 RESID 140 (G): CA 46.073 46.073 45.167 0.906 RESID 140 (G): H 8.869 8.869 9.104 -0.235 RESID 141 (S): N 113.461 113.461 119.422 -5.961 RESID 141 (S): HA 4.854 4.854 4.397 0.457 RESID 141 (S): CA 57.300 57.300 58.087 -0.787 RESID 141 (S): CB 65.789 65.789 63.756 2.033 RESID 141 (S): H 7.852 7.852 7.751 0.101 RESID 142 (T): N 117.213 117.213 121.392 -4.179 RESID 142 (T): HA 4.424 4.424 3.338 1.086 RESID 142 (T): CA 60.586 60.586 61.579 -0.993 RESID 142 (T): CB 66.884 66.884 66.766 0.118 RESID 142 (T): H 8.722 8.722 8.443 0.279 RESID 143 (S): N 114.963 114.963 115.194 -0.231 RESID 143 (S): HA 5.512 5.512 5.086 0.426 RESID 143 (S): CA 56.753 56.753 56.589 0.164 RESID 143 (S): CB 66.337 66.337 65.943 0.394 RESID 143 (S): H 7.856 7.856 8.038 -0.182 RESID 144 (M): N 123.663 123.663 119.801 3.862 RESID 144 (M): HA 4.811 4.811 4.808 0.003 RESID 144 (M): CA 54.014 54.014 54.634 -0.620 RESID 144 (M): CB 37.036 37.036 37.128 -0.092 RESID 144 (M): H 9.000 9.000 8.462 0.538 RESID 145 (K): N 125.649 125.649 124.263 1.386 RESID 145 (K): HA 4.735 4.735 5.297 -0.562 RESID 145 (K): CA 54.288 54.288 53.697 0.591 RESID 145 (K): CB 34.846 34.846 36.568 -1.722 RESID 145 (K): H 8.782 8.782 9.083 -0.301 RESID 146 (G): N 111.190 111.190 111.117 0.073 RESID 146 (G): CA 43.882 43.882 43.830 0.052 RESID 146 (G): H 7.960 7.960 8.045 -0.085 RESID 147 (I): N 119.909 119.909 123.389 -3.480 RESID 147 (I): HA 4.841 4.841 5.217 -0.376 RESID 147 (I): CA 58.396 58.396 58.981 -0.585 RESID 147 (I): CB 38.132 38.132 40.567 -2.435 RESID 147 (I): H 8.070 8.070 8.783 -0.713 RESID 148 (I): N 129.024 129.024 128.527 0.497 RESID 148 (I): HA 4.521 4.521 4.723 -0.202 RESID 148 (I): CA 59.217 59.217 60.137 -0.920 RESID 148 (I): CB 41.965 41.965 40.313 1.652 RESID 148 (I): H 9.848 9.848 9.528 0.320 RESID 149 (R): N 128.476 128.476 129.283 -0.807 RESID 149 (R): HA 5.242 5.242 5.230 0.012 RESID 149 (R): CA 53.193 53.193 54.237 -1.044 RESID 149 (R): CB 31.286 31.286 30.889 0.397 RESID 149 (R): H 8.847 8.847 8.906 -0.059 RESID 150 (V): N 117.388 117.388 122.684 -5.296 RESID 150 (V): HA 5.157 5.157 5.060 0.097 RESID 150 (V): CA 57.574 57.574 58.261 -0.687 RESID 150 (V): CB 34.024 34.024 34.090 -0.066 RESID 150 (V): H 8.866 8.866 9.012 -0.146 RESID 151 (L): N 121.468 121.468 124.242 -2.774 RESID 151 (L): HA 4.420 4.420 4.441 -0.021 RESID 151 (L): CA 54.288 54.288 53.706 0.582 RESID 151 (L): CB 44.430 44.430 43.563 0.867 RESID 151 (L): H 8.405 8.405 7.893 0.512 RESID 152 (N): N 127.400 127.400 123.778 3.622 RESID 152 (N): HA 4.682 4.682 4.762 -0.080 RESID 152 (N): CA 53.467 53.467 53.477 -0.010 RESID 152 (N): CB 35.941 35.941 38.164 -2.223 RESID 152 (N): H 9.019 9.019 8.529 0.490 RESID 153 (I): N 119.199 119.199 119.424 -0.225 RESID 153 (I): HA 4.302 4.302 4.506 -0.204 RESID 153 (I): CA 61.408 61.408 61.557 -0.149 RESID 153 (I): CB 39.227 39.227 39.285 -0.057 RESID 153 (I): H 7.922 7.922 7.762 0.160 RESID 154 (S): N 112.583 112.583 115.346 -2.763 RESID 154 (S): HA 4.535 4.535 4.740 -0.205 RESID 154 (S): CA 57.026 57.026 57.463 -0.437 RESID 154 (S): CB 65.515 65.515 65.794 -0.279 RESID 154 (S): H 7.393 7.393 7.645 -0.252 RESID 155 (F): N 123.790 123.790 123.069 0.721 RESID 155 (F): HA 4.422 4.422 4.491 -0.069 RESID 155 (F): CA 60.312 60.312 59.143 1.169 RESID 155 (F): CB 38.953 38.953 40.141 -1.188 RESID 155 (F): H 8.744 8.744 8.797 -0.053 RESID 156 (E): N 119.425 119.425 120.706 -1.281 RESID 156 (E): HA 4.279 4.279 4.191 0.088 RESID 156 (E): CA 56.479 56.479 56.314 0.165 RESID 156 (E): CB 29.917 29.917 28.332 1.585 RESID 156 (E): H 8.365 8.365 8.563 -0.198 RESID 157 (K): N 122.539 122.539 122.369 0.170 RESID 157 (K): HA 4.912 4.912 4.923 -0.011 RESID 157 (K): CA 55.657 55.657 54.204 1.453 RESID 157 (K): CB 37.036 37.036 35.100 1.936 RESID 157 (K): H 8.172 8.172 7.914 0.258 RESID 158 (L): N 122.891 122.891 126.523 -3.632 RESID 158 (L): HA 4.380 4.380 4.700 -0.320 RESID 158 (L): CA 54.836 54.836 53.813 1.023 RESID 158 (L): CB 46.347 46.347 45.281 1.066 RESID 158 (L): H 8.542 8.542 8.890 -0.348 RESID 159 (V): N 123.985 123.985 125.166 -1.181 RESID 159 (V): HA 4.426 4.426 4.422 0.004 RESID 159 (V): CA 61.134 61.134 61.612 -0.478 RESID 159 (V): CB 33.477 33.477 31.577 1.900 RESID 159 (V): H 8.722 8.722 8.664 0.058 RESID 160 (Y): N 123.086 123.086 128.210 -5.124 RESID 160 (Y): HA 5.334 5.334 5.125 0.209 RESID 160 (Y): CA 55.383 55.383 57.197 -1.815 RESID 160 (Y): CB 42.239 42.239 41.484 0.755 RESID 160 (Y): H 9.036 9.036 9.157 -0.121 RESID 161 (V): N 121.753 121.753 124.731 -2.978 RESID 161 (V): HA 4.394 4.394 5.070 -0.676 RESID 161 (V): CA 61.408 61.408 61.221 0.187 RESID 161 (V): CB 32.929 32.929 33.226 -0.297 RESID 161 (V): H 9.291 9.291 9.363 -0.072 RESID 162 (R): N 129.832 129.832 127.462 2.370 RESID 162 (R): HA 5.475 5.475 5.441 0.034 RESID 162 (R): CA 55.110 55.110 54.964 0.146 RESID 162 (R): CB 31.286 31.286 33.327 -2.041 RESID 162 (R): H 8.857 8.857 9.307 -0.450 RESID 163 (M): N 125.116 125.116 121.240 3.876 RESID 163 (M): HA 5.978 5.978 5.552 0.426 RESID 163 (M): CA 53.193 53.193 53.985 -0.792 RESID 163 (M): CB 38.406 38.406 36.892 1.514 RESID 163 (M): H 9.483 9.483 8.580 0.903 RESID 164 (S): N 112.107 112.107 113.301 -1.194 RESID 164 (S): HA 4.554 4.554 4.389 0.165 RESID 164 (S): CA 57.026 57.026 57.413 -0.387 RESID 164 (S): CB 64.146 64.146 64.942 -0.796 RESID 164 (S): H 8.636 8.636 8.395 0.241 RESID 165 (L): N 128.731 128.731 125.571 3.160 RESID 165 (L): HA 4.874 4.874 4.807 0.067 RESID 165 (L): CA 54.288 54.288 53.554 0.734 RESID 165 (L): CB 42.513 42.513 41.784 0.729 RESID 165 (L): H 9.082 9.082 8.530 0.552 RESID 166 (D): N 121.872 121.872 118.862 3.010 RESID 166 (D): HA 4.750 4.750 4.753 -0.003 RESID 166 (D): CA 52.097 52.097 53.089 -0.992 RESID 166 (D): CB 40.049 40.049 43.097 -3.048 RESID 166 (D): H 8.276 8.276 7.077 1.199 RESID 167 (D): N 118.123 118.123 119.252 -1.129 RESID 167 (D): HA 4.136 4.136 4.624 -0.488 RESID 167 (D): CA 56.205 56.205 55.186 1.019 RESID 167 (D): CB 38.679 38.679 41.031 -2.352 RESID 167 (D): H 8.908 8.908 8.640 0.268 RESID 168 (W): N 108.312 108.312 115.364 -7.052 RESID 168 (W): HA 3.802 3.802 4.278 -0.476 RESID 168 (W): CA 58.669 58.669 57.859 0.810 RESID 168 (W): CB 24.166 24.166 26.084 -1.918 RESID 168 (W): H 8.260 8.260 7.633 0.627 RESID 169 (Q): N 123.579 123.579 116.256 7.323 RESID 169 (Q): HA 4.101 4.101 4.207 -0.106 RESID 169 (Q): CA 59.491 59.491 56.791 2.700 RESID 169 (Q): CB 28.548 28.548 28.905 -0.357 RESID 169 (Q): H 7.656 7.656 8.071 -0.415 RESID 170 (T): N 113.203 113.203 115.057 -1.854 RESID 170 (T): HA 4.487 4.487 4.422 0.065 RESID 170 (T): CA 60.860 60.860 60.899 -0.039 RESID 170 (T): CB 72.909 72.909 70.404 2.505 RESID 170 (T): H 9.892 9.892 7.418 2.474 RESID 171 (H): N 113.176 113.176 123.036 -9.860 RESID 171 (H): HA 5.393 5.393 5.352 0.041 RESID 171 (H): CA 55.383 55.383 54.071 1.312 RESID 171 (H): CB 33.203 33.203 31.418 1.785 RESID 171 (H): H 7.870 7.870 8.436 -0.566 RESID 172 (Y): N 118.397 118.397 122.091 -3.694 RESID 172 (Y): HA 4.750 4.750 4.626 0.124 RESID 172 (Y): CA 57.300 57.300 55.587 1.713 RESID 172 (Y): CB 41.692 41.692 38.054 3.638 RESID 172 (Y): H 9.040 9.040 8.456 0.584 RESID 173 (D): N 124.367 124.367 120.698 3.669 RESID 173 (D): HA 5.653 5.653 4.556 1.097 RESID 173 (D): CA 53.467 53.467 55.759 -2.292 RESID 173 (D): CB 41.965 41.965 39.431 2.534 RESID 173 (D): H 8.454 8.454 8.378 0.076 RESID 174 (I): N 125.740 125.740 121.968 3.772 RESID 174 (I): HA 4.227 4.227 4.091 0.136 RESID 174 (I): CA 60.586 60.586 60.376 0.210 RESID 174 (I): CB 41.144 41.144 39.664 1.480 RESID 174 (I): H 9.567 9.567 8.858 0.709 RESID 175 (L): N 129.668 129.668 129.943 -0.275 RESID 175 (L): HA 4.195 4.195 3.940 0.255 RESID 175 (L): CA 55.110 55.110 53.566 1.544 RESID 175 (L): CB 42.239 42.239 42.190 0.049 RESID 175 (L): H 8.662 8.662 8.335 0.327 RESID 176 (A): N 132.270 132.270 130.834 1.436 RESID 176 (A): HA 4.711 4.711 4.351 0.360 RESID 176 (A): CA 51.550 51.550 52.028 -0.478 RESID 176 (A): CB 19.785 19.785 20.052 -0.267 RESID 176 (A): H 8.921 8.921 8.641 0.280 RESID 177 (E): N 120.299 120.299 123.965 -3.666 RESID 177 (E): HA 4.754 4.754 4.372 0.382 RESID 177 (E): CA 54.836 54.836 55.014 -0.178 RESID 177 (E): CB 32.655 32.655 30.409 2.247 RESID 177 (E): H 9.131 9.131 8.877 0.254 RESID 178 (Y): N 127.129 127.129 127.973 -0.844 RESID 178 (Y): HA 3.272 3.272 3.288 -0.016 RESID 178 (Y): CA 58.396 58.396 56.909 1.487 RESID 178 (Y): CB 38.132 38.132 38.039 0.093 RESID 178 (Y): H 9.078 9.078 8.446 0.632 RESID 179 (V): N 132.469 132.469 130.001 2.468 RESID 179 (V): HA 3.935 3.935 4.094 -0.159 RESID 179 (V): CA 59.765 59.765 59.242 0.523 RESID 179 (V): CB 31.012 31.012 31.912 -0.900 RESID 179 (V): H 7.741 7.741 8.689 -0.948 RESID 180 (P): HA 3.996 3.996 3.758 0.238 RESID 180 (P): CA 63.598 63.598 63.148 0.451 RESID 180 (P): CB 32.107 32.107 30.882 1.225 RESID 181 (N): N 115.296 115.296 118.820 -3.524 RESID 181 (N): HA 4.488 4.488 4.339 0.149 RESID 181 (N): CA 54.562 54.562 54.403 0.159 RESID 181 (N): CB 37.584 37.584 37.141 0.443 RESID 181 (N): H 8.698 8.698 8.215 0.483 RESID 182 (S): N 112.170 112.170 113.140 -0.970 RESID 182 (S): HA 4.150 4.150 4.494 -0.344 RESID 182 (S): CA 59.491 59.491 58.840 0.651 RESID 182 (S): CB 63.872 63.872 63.726 0.146 RESID 182 (S): H 7.754 7.754 7.851 -0.097 RESID 183 (C): N 124.382 124.382 118.973 5.409 RESID 183 (C): HA 5.252 5.252 4.925 0.327 RESID 183 (C): CA 59.217 59.217 57.358 1.859 RESID 183 (C): CB 28.548 28.548 30.254 -1.706 RESID 183 (C): H 8.115 8.115 7.710 0.405 RESID 184 (D): N 130.284 130.284 124.909 5.375 RESID 184 (D): HA 4.894 4.894 4.801 0.093 RESID 184 (D): CA 52.371 52.371 54.816 -2.445 RESID 184 (D): CB 40.322 40.322 40.641 -0.319 RESID 184 (D): H 8.748 8.748 8.812 -0.064 RESID 185 (G): N 113.783 113.783 110.002 3.781 RESID 185 (G): CA 45.799 45.799 46.656 -0.857 RESID 185 (G): H 8.727 8.727 8.733 -0.006 RESID 186 (E): N 120.957 120.957 120.750 0.207 RESID 186 (E): HA 4.417 4.417 4.503 -0.086 RESID 186 (E): CA 58.122 58.122 57.227 0.895 RESID 186 (E): CB 31.834 31.834 31.455 0.379 RESID 186 (E): H 8.075 8.075 8.331 -0.256 RESID 187 (T): N 111.439 111.439 108.521 2.918 RESID 187 (T): HA 5.408 5.408 4.989 0.419 RESID 187 (T): CA 59.765 59.765 59.808 -0.043 RESID 187 (T): CB 74.004 74.004 71.753 2.251 RESID 187 (T): H 8.859 8.859 7.627 1.232 RESID 188 (D): N 117.200 117.200 121.758 -4.558 RESID 188 (D): HA 4.929 4.929 5.234 -0.305 RESID 188 (D): CA 53.740 53.740 53.509 0.231 RESID 188 (D): CB 47.442 47.442 45.379 2.063 RESID 188 (D): H 8.265 8.265 9.041 -0.776 RESID 189 (Q): N 114.492 114.492 118.238 -3.746 RESID 189 (Q): HA 5.647 5.647 5.499 0.148 RESID 189 (Q): CA 54.288 54.288 54.822 -0.534 RESID 189 (Q): CB 32.381 32.381 32.275 0.106 RESID 189 (Q): H 8.130 8.130 8.972 -0.842 RESID 190 (F): N 118.210 118.210 123.100 -4.890 RESID 190 (F): HA 5.087 5.087 5.506 -0.419 RESID 190 (F): CA 55.931 55.931 55.779 0.152 RESID 190 (F): CB 44.156 44.156 43.263 0.893 RESID 190 (F): H 9.135 9.135 9.581 -0.446 RESID 191 (S): N 117.213 117.213 115.591 1.622 RESID 191 (S): HA 5.711 5.711 6.083 -0.372 RESID 191 (S): CA 56.205 56.205 56.365 -0.161 RESID 191 (S): CB 67.158 67.158 66.656 0.502 RESID 191 (S): H 10.154 10.154 9.176 0.978 RESID 192 (F): N 116.627 116.627 116.117 0.510 RESID 192 (F): HA 5.079 5.079 5.046 0.033 RESID 192 (F): CA 56.205 56.205 56.183 0.022 RESID 192 (F): CB 41.418 41.418 41.842 -0.424 RESID 192 (F): H 8.370 8.370 8.856 -0.486 RESID 193 (K): N 120.052 120.052 118.631 1.421 RESID 193 (K): HA 4.993 4.993 5.226 -0.233 RESID 193 (K): CA 54.836 54.836 54.268 0.568 RESID 193 (K): CB 36.215 36.215 35.894 0.321 RESID 193 (K): H 8.258 8.258 8.290 -0.032 RESID 194 (I): N 122.112 122.112 120.843 1.269 RESID 194 (I): HA 4.297 4.297 4.633 -0.336 RESID 194 (I): CA 60.312 60.312 59.370 0.942 RESID 194 (I): CB 42.787 42.787 42.462 0.324 RESID 194 (I): H 8.506 8.506 8.587 -0.081 RESID 195 (S): N 120.869 120.869 118.478 2.391 RESID 195 (S): HA 5.037 5.037 4.417 0.620 RESID 195 (S): CA 57.026 57.026 59.453 -2.427 RESID 195 (S): CB 65.241 65.241 63.577 1.665 RESID 195 (S): H 8.476 8.476 8.730 -0.254 RESID 196 (L): N 124.651 124.651 121.314 3.337 RESID 196 (L): HA 4.727 4.727 4.176 0.551 RESID 196 (L): CA 54.014 54.014 55.965 -1.951 RESID 196 (L): CB 43.608 43.608 41.499 2.109 RESID 196 (L): H 8.235 8.235 8.415 -0.180 RESID 197 (V): N 118.330 118.330 117.654 0.676 RESID 197 (V): HA 4.678 4.678 4.544 0.134 RESID 197 (V): CA 58.396 58.396 57.991 0.405 RESID 197 (V): CB 32.107 32.107 33.012 -0.905 RESID 197 (V): H 8.085 8.085 7.756 0.329 RESID 198 (P): HA 4.574 4.574 4.203 0.371 RESID 198 (P): CA 62.503 62.503 66.067 -3.564 RESID 198 (P): CB 32.381 32.381 29.507 2.874 RESID 199 (P): HA 4.463 4.463 4.083 0.380 RESID 199 (P): CA 63.872 63.872 64.424 -0.552 RESID 199 (P): CB 33.203 33.203 31.300 1.903 RESID 200 (Y): N 123.827 123.827 115.215 8.612 RESID 200 (Y): HA 4.307 4.307 4.655 -0.348 RESID 200 (Y): CA 58.669 58.669 59.109 -0.440 RESID 200 (Y): CB 38.406 38.406 39.360 -0.954 RESID 200 (Y): H 8.639 8.639 7.722 0.917 RESID 201 (Q): N 119.372 119.372 119.190 0.182 RESID 201 (Q): HA 3.944 3.944 4.542 -0.598 RESID 201 (Q): CA 54.836 54.836 54.916 -0.080 RESID 201 (Q): CB 28.000 28.000 29.017 -1.017 RESID 201 (Q): H 7.122 7.122 8.071 -0.949 RESID 202 (K): N 123.738 123.738 125.011 -1.273 RESID 202 (K): HA 4.135 4.135 4.384 -0.249 RESID 202 (K): CA 55.110 55.110 56.341 -1.231 RESID 202 (K): CB 34.298 34.298 32.056 2.241 RESID 202 (K): H 7.218 7.218 8.557 -1.339 RESID 203 (D): N 122.644 122.644 120.808 1.836 RESID 203 (D): HA 4.422 4.422 4.417 0.005 RESID 203 (D): CA 56.205 56.205 55.662 0.543 RESID 203 (D): CB 41.692 41.692 41.256 0.436 RESID 203 (D): H 8.812 8.812 8.208 0.604 RESID 204 (G): N 114.956 114.956 106.667 8.289 RESID 204 (G): CA 45.525 45.525 44.730 0.795 RESID 204 (G): H 9.092 9.092 7.876 1.216 RESID 205 (S): N 117.200 117.200 118.650 -1.450 RESID 205 (S): HA 4.463 4.463 4.418 0.045 RESID 205 (S): CA 59.765 59.765 58.700 1.065 RESID 205 (S): CB 64.146 64.146 64.075 0.071 RESID 205 (S): H 7.865 7.865 8.197 -0.332 RESID 206 (K): N 122.239 122.239 119.458 2.781 RESID 206 (K): HA 5.315 5.315 4.224 1.091 RESID 206 (K): CA 55.110 55.110 56.406 -1.296 RESID 206 (K): CB 35.393 35.393 30.393 5.000 RESID 206 (K): H 8.603 8.603 8.399 0.204 RESID 207 (V): N 121.460 121.460 121.115 0.345 RESID 207 (V): HA 4.541 4.541 4.141 0.400 RESID 207 (V): CA 60.586 60.586 61.289 -0.703 RESID 207 (V): CB 35.120 35.120 34.524 0.596 RESID 207 (V): H 8.955 8.955 7.820 1.135 RESID 208 (E): N 124.434 124.434 128.722 -4.288 RESID 208 (E): HA 5.900 5.900 5.114 0.786 RESID 208 (E): CA 54.288 54.288 54.505 -0.217 RESID 208 (E): CB 35.120 35.120 31.584 3.536 RESID 208 (E): H 8.220 8.220 8.598 -0.378 RESID 209 (F): N 115.263 115.263 121.907 -6.644 RESID 209 (F): HA 6.474 6.474 6.002 0.472 RESID 209 (F): CA 56.205 56.205 55.672 0.533 RESID 209 (F): CB 42.513 42.513 42.460 0.053 RESID 209 (F): H 9.581 9.581 7.908 1.673 RESID 210 (C): N 115.055 115.055 118.000 -2.945 RESID 210 (C): HA 5.133 5.133 5.429 -0.296 RESID 210 (C): CA 55.931 55.931 57.135 -1.204 RESID 210 (C): CB 30.738 30.738 32.700 -1.962 RESID 210 (C): H 9.632 9.632 9.482 0.150 RESID 211 (I): N 120.292 120.292 122.511 -2.219 RESID 211 (I): HA 4.826 4.826 5.023 -0.197 RESID 211 (I): CA 60.860 60.860 60.160 0.700 RESID 211 (I): CB 41.418 41.418 40.285 1.133 RESID 211 (I): H 9.042 9.042 9.032 0.010 RESID 212 (R): N 128.279 128.279 128.217 0.062 RESID 212 (R): HA 4.210 4.210 3.583 0.627 RESID 212 (R): CA 54.562 54.562 54.322 0.240 RESID 212 (R): CB 32.929 32.929 30.601 2.328 RESID 212 (R): H 9.115 9.115 9.065 0.050 RESID 213 (Y): N 129.561 129.561 130.346 -0.785 RESID 213 (Y): HA 5.469 5.469 5.395 0.074 RESID 213 (Y): CA 52.645 52.645 54.354 -1.709 RESID 213 (Y): CB 39.501 39.501 38.831 0.670 RESID 213 (Y): H 9.255 9.255 8.753 0.502 RESID 214 (E): N 127.490 127.490 129.141 -1.651 RESID 214 (E): HA 4.528 4.528 4.240 0.288 RESID 214 (E): CA 55.931 55.931 56.141 -0.210 RESID 214 (E): CB 30.738 30.738 29.946 0.792 RESID 214 (E): H 9.442 9.442 8.718 0.724 RESID 215 (T): N 112.986 112.986 117.387 -4.401 RESID 215 (T): HA 5.064 5.064 5.136 -0.072 RESID 215 (T): CA 59.765 59.765 58.879 0.886 RESID 215 (T): CB 73.183 73.183 71.117 2.066 RESID 215 (T): H 7.566 7.566 8.406 -0.840 RESID 216 (S): N 113.374 113.374 115.755 -2.381 RESID 216 (S): HA 4.360 4.360 4.452 -0.092 RESID 216 (S): CA 60.039 60.039 61.039 -1.000 RESID 216 (S): CB 62.777 62.777 63.031 -0.254 RESID 216 (S): H 8.069 8.069 8.684 -0.615 RESID 217 (V): N 112.866 112.866 114.547 -1.681 RESID 217 (V): HA 4.534 4.534 4.536 -0.002 RESID 217 (V): CA 60.586 60.586 61.115 -0.529 RESID 217 (V): CB 31.286 31.286 31.427 -0.141 RESID 217 (V): H 7.965 7.965 7.343 0.622 RESID 218 (G): N 109.366 109.366 109.281 0.085 RESID 218 (G): CA 44.430 44.430 44.074 0.356 RESID 218 (G): H 6.900 6.900 7.439 -0.539 RESID 219 (T): N 119.025 119.025 118.640 0.385 RESID 219 (T): HA 4.779 4.779 4.669 0.110 RESID 219 (T): CA 61.682 61.682 62.908 -1.226 RESID 219 (T): CB 69.897 69.897 68.984 0.913 RESID 219 (T): H 8.128 8.128 8.063 0.065 RESID 220 (F): N 127.441 127.441 128.019 -0.578 RESID 220 (F): HA 4.859 4.859 4.732 0.127 RESID 220 (F): CA 56.753 56.753 57.218 -0.465 RESID 220 (F): CB 41.418 41.418 38.923 2.495 RESID 220 (F): H 9.157 9.157 9.165 -0.008 RESID 221 (W): N 123.708 123.708 126.599 -2.891 RESID 221 (W): HA 5.606 5.606 5.152 0.454 RESID 221 (W): CA 55.931 55.931 57.282 -1.351 RESID 221 (W): CB 31.012 31.012 30.250 0.762 RESID 221 (W): H 9.078 9.078 8.416 0.662 RESID 222 (S): N 118.923 118.923 120.625 -1.702 RESID 222 (S): HA 5.132 5.132 4.807 0.325 RESID 222 (S): CA 57.026 57.026 57.272 -0.246 RESID 222 (S): CB 64.968 64.968 63.328 1.640 RESID 222 (S): H 9.642 9.642 9.237 0.405 RESID 223 (N): N 124.936 124.936 125.571 -0.635 RESID 223 (N): HA 4.670 4.670 4.738 -0.068 RESID 223 (N): CA 51.550 51.550 50.975 0.575 RESID 223 (N): CB 37.858 37.858 39.025 -1.167 RESID 223 (N): H 9.004 9.004 8.367 0.637 RESID 224 (N): HA 4.190 4.190 4.165 0.025 RESID 224 (N): CA 52.371 52.371 56.135 -3.764 RESID 224 (N): CB 35.667 35.667 37.511 -1.844 RESID 225 (N): N 115.920 115.920 119.539 -3.619 RESID 225 (N): HA 4.327 4.327 4.664 -0.337 RESID 225 (N): CA 54.288 54.288 53.647 0.641 RESID 225 (N): CB 37.310 37.310 39.570 -2.260 RESID 225 (N): H 8.768 8.768 8.310 0.458 RESID 226 (G): N 104.550 104.550 115.563 -11.013 RESID 226 (G): CA 45.251 45.251 45.371 -0.120 RESID 226 (G): H 7.444 7.444 8.616 -1.172 RESID 227 (T): N 111.964 111.964 117.701 -5.737 RESID 227 (T): HA 4.298 4.298 4.526 -0.228 RESID 227 (T): CA 61.682 61.682 59.738 1.944 RESID 227 (T): CB 70.444 70.444 71.168 -0.724 RESID 227 (T): H 7.176 7.176 7.947 -0.771 RESID 228 (N): HA 4.015 4.015 4.922 -0.907 RESID 228 (N): CA 55.110 55.110 54.766 0.344 RESID 228 (N): CB 38.406 38.406 40.492 -2.086 RESID 229 (Y): N 119.605 119.605 115.856 3.749 RESID 229 (Y): HA 3.896 3.896 3.871 0.025 RESID 229 (Y): CA 58.669 58.669 56.656 2.013 RESID 229 (Y): CB 37.036 37.036 38.091 -1.055 RESID 229 (Y): H 8.355 8.355 8.714 -0.359 RESID 230 (T): N 118.972 118.972 120.309 -1.337 RESID 230 (T): HA 5.558 5.558 5.408 0.150 RESID 230 (T): CA 62.503 62.503 62.597 -0.094 RESID 230 (T): CB 70.444 70.444 69.899 0.545 RESID 230 (T): H 8.069 8.069 8.373 -0.304 RESID 231 (L): N 125.108 125.108 127.697 -2.589 RESID 231 (L): HA 5.262 5.262 5.165 0.097 RESID 231 (L): CA 53.193 53.193 54.370 -1.177 RESID 231 (L): CB 46.347 46.347 45.502 0.845 RESID 231 (L): H 9.366 9.366 8.329 1.037 RESID 232 (V): N 118.868 118.868 124.148 -5.280 RESID 232 (V): HA 4.981 4.981 4.373 0.608 RESID 232 (V): CA 59.491 59.491 61.038 -1.547 RESID 232 (V): CB 35.120 35.120 31.665 3.455 RESID 232 (V): H 9.057 9.057 8.997 0.060 RESID 233 (C): N 127.646 127.646 127.664 -0.018 RESID 233 (C): HA 5.037 5.037 4.304 0.733 RESID 233 (C): CA 58.122 58.122 59.181 -1.059 RESID 233 (C): CB 27.452 27.452 25.629 1.823 RESID 233 (C): H 8.975 8.975 8.764 0.211 RESID 234 (Q): N 127.581 127.581 122.424 5.157 RESID 234 (Q): HA 5.188 5.188 4.548 0.640 RESID 234 (Q): CA 54.014 54.014 54.644 -0.630 RESID 234 (Q): CB 32.655 32.655 31.250 1.405 RESID 234 (Q): H 9.224 9.224 8.087 1.137 RESID 235 (K): N 124.479 124.479 122.274 2.205 RESID 235 (K): HA 4.030 4.030 5.136 -1.106 RESID 235 (K): CA 56.753 56.753 55.035 1.718 RESID 235 (K): CB 33.203 33.203 34.305 -1.102 RESID 235 (K): H 8.909 8.909 8.394 0.515 RESID 236 (K): N 127.561 127.561 119.475 8.086 RESID 236 (K): HA 4.066 4.066 4.197 -0.131 RESID 236 (K): CA 56.752 56.752 57.798 -1.046 RESID 236 (K): CB 33.395 33.395 32.834 0.561 RESID 236 (K): H 8.419 8.419 8.379 0.040 N HA C CA CB H RESID 102 (Q): -3.227 -0.130 ----- 0.547 -0.996 0.061 RESID 103 (T): -5.801 -0.133 ----- 0.002 0.020 -0.168 RESID 104 (E): 0.185 -0.086 ----- 0.476 -0.157 -0.014 RESID 105 (E): 2.950 0.518 ----- -0.716 2.210 -0.108 RESID 106 (Y): 2.118 0.869 ----- -0.595 4.088 0.378 RESID 107 (V): 1.673 0.651 ----- 0.424 -0.409 1.587 RESID 108 (L): 0.858 -0.340 ----- -0.876 -0.285 -0.128 RESID 109 (S): -0.028 0.026 ----- -0.372 0.470 0.585 RESID 110 (P): ----- -0.263 ----- -5.525 -1.428 ----- RESID 111 (L): 1.738 -0.084 ----- -1.418 -0.162 0.492 RESID 112 (F): -0.938 0.065 ----- -0.577 -0.195 -0.294 RESID 113 (D): -0.773 0.129 ----- -1.950 1.730 0.188 RESID 114 (L): -0.067 -0.163 ----- 1.091 -3.034 0.227 RESID 115 (P): ----- -0.082 ----- 0.096 -0.359 ----- RESID 116 (A): -0.197 -0.233 ----- 1.797 -0.779 0.003 RESID 117 (S): -1.706 0.157 ----- -1.073 2.680 0.085 RESID 118 (K): -1.831 -0.068 ----- -0.114 -0.423 0.236 RESID 119 (E): -1.286 -0.099 ----- 0.774 -0.727 0.740 RESID 120 (D): 1.077 0.033 ----- 0.258 1.083 -0.463 RESID 121 (L): -0.484 -0.107 ----- 0.838 -0.494 -0.307 RESID 122 (M): -0.743 0.257 ----- -0.908 -1.238 0.499 RESID 123 (Q): 2.643 0.026 ----- 0.445 -0.159 -0.491 RESID 124 (Q): -0.123 -0.012 ----- 0.896 0.534 -0.255 RESID 125 (L): 2.434 -0.539 ----- 2.057 0.993 0.657 RESID 126 (Q): -2.835 -0.358 ----- 1.363 -0.981 -0.110 RESID 127 (V): -1.925 -0.165 ----- 0.749 -0.131 -0.763 RESID 128 (Q): -1.242 -0.292 ----- 3.543 4.108 0.203 RESID 129 (K): -6.088 -0.290 ----- 2.002 -1.357 1.217 RESID 130 (A): 0.117 0.256 ----- 0.577 2.397 0.417 RESID 131 (M): -2.770 -0.602 ----- 1.350 1.345 -0.017 RESID 132 (L): 1.607 -0.344 ----- 0.461 0.398 -1.465 RESID 133 (E): 3.625 -0.072 ----- -0.106 0.320 0.438 RESID 134 (S): -3.053 -0.028 ----- -0.083 -0.906 0.109 RESID 135 (T): -5.128 0.029 ----- -1.621 2.713 -0.263 RESID 136 (E): -5.280 -0.244 ----- -0.131 -0.109 -0.598 RESID 137 (Y): 2.884 0.194 ----- 0.248 -0.705 0.781 RESID 138 (V): 3.457 -0.207 ----- 1.734 0.507 -0.899 RESID 139 (P): ----- -0.157 ----- 0.449 0.844 ----- RESID 140 (G): -5.241 ----- ----- 0.906 ----- -0.235 RESID 141 (S): -5.961 0.457 ----- -0.787 2.033 0.101 RESID 142 (T): -4.179 1.086 ----- -0.993 0.118 0.279 RESID 143 (S): -0.231 0.426 ----- 0.164 0.394 -0.182 RESID 144 (M): 3.862 0.003 ----- -0.620 -0.092 0.538 RESID 145 (K): 1.386 -0.562 ----- 0.591 -1.722 -0.301 RESID 146 (G): 0.073 ----- ----- 0.052 ----- -0.085 RESID 147 (I): -3.480 -0.376 ----- -0.585 -2.435 -0.713 RESID 148 (I): 0.497 -0.202 ----- -0.920 1.652 0.320 RESID 149 (R): -0.807 0.012 ----- -1.044 0.397 -0.059 RESID 150 (V): -5.296 0.097 ----- -0.687 -0.066 -0.146 RESID 151 (L): -2.774 -0.021 ----- 0.582 0.867 0.512 RESID 152 (N): 3.622 -0.080 ----- -0.010 -2.223 0.490 RESID 153 (I): -0.225 -0.204 ----- -0.149 -0.057 0.160 RESID 154 (S): -2.763 -0.205 ----- -0.437 -0.279 -0.252 RESID 155 (F): 0.721 -0.069 ----- 1.169 -1.188 -0.053 RESID 156 (E): -1.281 0.088 ----- 0.165 1.585 -0.198 RESID 157 (K): 0.170 -0.011 ----- 1.453 1.936 0.258 RESID 158 (L): -3.632 -0.320 ----- 1.023 1.066 -0.348 RESID 159 (V): -1.181 0.004 ----- -0.478 1.900 0.058 RESID 160 (Y): -5.124 0.209 ----- -1.815 0.755 -0.121 RESID 161 (V): -2.978 -0.676 ----- 0.187 -0.297 -0.072 RESID 162 (R): 2.370 0.034 ----- 0.146 -2.041 -0.450 RESID 163 (M): 3.876 0.426 ----- -0.792 1.514 0.903 RESID 164 (S): -1.194 0.165 ----- -0.387 -0.796 0.241 RESID 165 (L): 3.160 0.067 ----- 0.734 0.729 0.552 RESID 166 (D): 3.010 -0.003 ----- -0.992 -3.048 1.199 RESID 167 (D): -1.129 -0.488 ----- 1.019 -2.352 0.268 RESID 168 (W): -7.052 -0.476 ----- 0.810 -1.918 0.627 RESID 169 (Q): 7.323 -0.106 ----- 2.700 -0.357 -0.415 RESID 170 (T): -1.854 0.065 ----- -0.039 2.505 2.474 RESID 171 (H): -9.860 0.041 ----- 1.312 1.785 -0.566 RESID 172 (Y): -3.694 0.124 ----- 1.713 3.638 0.584 RESID 173 (D): 3.669 1.097 ----- -2.292 2.534 0.076 RESID 174 (I): 3.772 0.136 ----- 0.210 1.480 0.709 RESID 175 (L): -0.275 0.255 ----- 1.544 0.049 0.327 RESID 176 (A): 1.436 0.360 ----- -0.478 -0.267 0.280 RESID 177 (E): -3.666 0.382 ----- -0.178 2.247 0.254 RESID 178 (Y): -0.844 -0.016 ----- 1.487 0.093 0.632 RESID 179 (V): 2.468 -0.159 ----- 0.523 -0.900 -0.948 RESID 180 (P): ----- 0.238 ----- 0.451 1.225 ----- RESID 181 (N): -3.524 0.149 ----- 0.159 0.443 0.483 RESID 182 (S): -0.970 -0.344 ----- 0.651 0.146 -0.097 RESID 183 (C): 5.409 0.327 ----- 1.859 -1.706 0.405 RESID 184 (D): 5.375 0.093 ----- -2.445 -0.319 -0.064 RESID 185 (G): 3.781 ----- ----- -0.857 ----- -0.006 RESID 186 (E): 0.207 -0.086 ----- 0.895 0.379 -0.256 RESID 187 (T): 2.918 0.419 ----- -0.043 2.251 1.232 RESID 188 (D): -4.558 -0.305 ----- 0.231 2.063 -0.776 RESID 189 (Q): -3.746 0.148 ----- -0.534 0.106 -0.842 RESID 190 (F): -4.890 -0.419 ----- 0.152 0.893 -0.446 RESID 191 (S): 1.622 -0.372 ----- -0.161 0.502 0.978 RESID 192 (F): 0.510 0.033 ----- 0.022 -0.424 -0.486 RESID 193 (K): 1.421 -0.233 ----- 0.568 0.321 -0.032 RESID 194 (I): 1.269 -0.336 ----- 0.942 0.324 -0.081 RESID 195 (S): 2.391 0.620 ----- -2.427 1.665 -0.254 RESID 196 (L): 3.337 0.551 ----- -1.951 2.109 -0.180 RESID 197 (V): 0.676 0.134 ----- 0.405 -0.905 0.329 RESID 198 (P): ----- 0.371 ----- -3.564 2.874 ----- RESID 199 (P): ----- 0.380 ----- -0.552 1.903 ----- RESID 200 (Y): 8.612 -0.348 ----- -0.440 -0.954 0.917 RESID 201 (Q): 0.182 -0.598 ----- -0.080 -1.017 -0.949 RESID 202 (K): -1.273 -0.249 ----- -1.231 2.241 -1.339 RESID 203 (D): 1.836 0.005 ----- 0.543 0.436 0.604 RESID 204 (G): 8.289 ----- ----- 0.795 ----- 1.216 RESID 205 (S): -1.450 0.045 ----- 1.065 0.071 -0.332 RESID 206 (K): 2.781 1.091 ----- -1.296 5.000 0.204 RESID 207 (V): 0.345 0.400 ----- -0.703 0.596 1.135 RESID 208 (E): -4.288 0.786 ----- -0.217 3.536 -0.378 RESID 209 (F): -6.644 0.472 ----- 0.533 0.053 1.673 RESID 210 (C): -2.945 -0.296 ----- -1.204 -1.962 0.150 RESID 211 (I): -2.219 -0.197 ----- 0.700 1.133 0.010 RESID 212 (R): 0.062 0.627 ----- 0.240 2.328 0.050 RESID 213 (Y): -0.785 0.074 ----- -1.709 0.670 0.502 RESID 214 (E): -1.651 0.288 ----- -0.210 0.792 0.724 RESID 215 (T): -4.401 -0.072 ----- 0.886 2.066 -0.840 RESID 216 (S): -2.381 -0.092 ----- -1.000 -0.254 -0.615 RESID 217 (V): -1.681 -0.002 ----- -0.529 -0.141 0.622 RESID 218 (G): 0.085 ----- ----- 0.356 ----- -0.539 RESID 219 (T): 0.385 0.110 ----- -1.226 0.913 0.065 RESID 220 (F): -0.578 0.127 ----- -0.465 2.495 -0.008 RESID 221 (W): -2.891 0.454 ----- -1.351 0.762 0.662 RESID 222 (S): -1.702 0.325 ----- -0.246 1.640 0.405 RESID 223 (N): -0.635 -0.068 ----- 0.575 -1.167 0.637 RESID 224 (N): ----- 0.025 ----- -3.764 -1.844 ----- RESID 225 (N): -3.619 -0.337 ----- 0.641 -2.260 0.458 RESID 226 (G): -11.013 ----- ----- -0.120 ----- -1.172 RESID 227 (T): -5.737 -0.228 ----- 1.944 -0.724 -0.771 RESID 228 (N): ----- -0.907 ----- 0.344 -2.086 ----- RESID 229 (Y): 3.749 0.025 ----- 2.013 -1.055 -0.359 RESID 230 (T): -1.337 0.150 ----- -0.094 0.545 -0.304 RESID 231 (L): -2.589 0.097 ----- -1.177 0.845 1.037 RESID 232 (V): -5.280 0.608 ----- -1.547 3.455 0.060 RESID 233 (C): -0.018 0.733 ----- -1.059 1.823 0.211 RESID 234 (Q): 5.157 0.640 ----- -0.630 1.405 1.137 RESID 235 (K): 2.205 -1.106 ----- 1.718 -1.102 0.515 RESID 236 (K): 8.086 -0.131 ----- -1.046 0.561 0.040 DATA CS_STAT_INFO N RMS: 3.486 ppm Count: 127 Average Difference: 0.501 +/- 3.464 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 130 Average Difference: -0.027 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 136 Average Difference: 0.027 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.589 ppm Count: 130 Average Difference: -0.411 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 127 Average Difference: -0.115 +/- 0.616 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.731 -0.326 RESID 101 (M): CA 55.657 55.657 54.975 0.682 RESID 101 (M): CB 32.655 32.655 33.581 -0.927 RESID 102 (Q): N 122.307 122.307 122.144 0.163 RESID 102 (Q): HA 4.371 4.371 4.601 -0.230 RESID 102 (Q): CA 55.931 55.931 54.937 0.994 RESID 102 (Q): CB 29.369 29.369 27.709 1.660 RESID 102 (Q): H 8.489 8.489 8.162 0.327 RESID 103 (T): N 116.150 116.150 116.572 -0.422 RESID 103 (T): HA 4.296 4.296 4.334 -0.038 RESID 103 (T): CA 61.955 61.955 61.614 0.341 RESID 103 (T): CB 69.897 69.897 69.671 0.226 RESID 103 (T): H 8.182 8.182 8.129 0.053 RESID 104 (E): N 123.445 123.445 124.178 -0.733 RESID 104 (E): HA 4.281 4.281 4.423 -0.142 RESID 104 (E): CA 56.205 56.205 56.664 -0.459 RESID 104 (E): CB 30.464 30.464 27.904 2.560 RESID 104 (E): H 8.423 8.423 8.868 -0.445 RESID 105 (E): N 122.562 122.562 119.187 3.375 RESID 105 (E): HA 4.351 4.351 4.564 -0.213 RESID 105 (E): CA 55.931 55.931 54.005 1.926 RESID 105 (E): CB 32.107 32.107 31.995 0.112 RESID 105 (E): H 8.340 8.340 7.549 0.791 RESID 106 (Y): N 120.557 120.557 118.898 1.659 RESID 106 (Y): HA 5.020 5.020 4.032 0.988 RESID 106 (Y): CA 57.300 57.300 58.714 -1.414 RESID 106 (Y): CB 41.692 41.692 36.841 4.851 RESID 106 (Y): H 8.287 8.287 8.642 -0.355 RESID 107 (V): N 117.827 117.827 115.640 2.187 RESID 107 (V): HA 4.613 4.613 4.453 0.160 RESID 107 (V): CA 59.491 59.491 59.354 0.137 RESID 107 (V): CB 35.393 35.393 35.851 -0.458 RESID 107 (V): H 9.187 9.187 7.483 1.704 RESID 108 (L): N 122.337 122.337 122.043 0.294 RESID 108 (L): HA 5.007 5.007 5.098 -0.091 RESID 108 (L): CA 53.193 53.193 53.937 -0.744 RESID 108 (L): CB 43.882 43.882 44.556 -0.673 RESID 108 (L): H 8.287 8.287 8.589 -0.302 RESID 109 (S): N 118.013 118.013 119.572 -1.559 RESID 109 (S): HA 4.851 4.851 4.917 -0.066 RESID 109 (S): CA 54.562 54.562 55.515 -0.953 RESID 109 (S): CB 64.420 64.420 63.242 1.178 RESID 109 (S): H 8.974 8.974 8.568 0.406 RESID 110 (P): HA 4.643 4.643 5.136 -0.493 RESID 110 (P): CA 55.902 55.902 61.592 -5.690 RESID 110 (P): CB 30.672 30.672 32.075 -1.403 RESID 111 (L): N 122.242 122.242 124.427 -2.185 RESID 111 (L): HA 4.664 4.664 4.537 0.127 RESID 111 (L): CA 53.193 53.193 54.860 -1.667 RESID 111 (L): CB 40.870 40.870 42.008 -1.137 RESID 111 (L): H 8.460 8.460 8.915 -0.455 RESID 112 (F): N 114.591 114.591 114.068 0.523 RESID 112 (F): HA 4.976 4.976 4.782 0.194 RESID 112 (F): CA 54.288 54.288 55.406 -1.118 RESID 112 (F): CB 40.596 40.596 40.899 -0.303 RESID 112 (F): H 6.530 6.530 7.032 -0.502 RESID 113 (D): N 120.637 120.637 119.813 0.824 RESID 113 (D): HA 4.982 4.982 4.841 0.141 RESID 113 (D): CA 52.919 52.919 53.421 -0.502 RESID 113 (D): CB 43.335 43.335 42.859 0.476 RESID 113 (D): H 8.851 8.851 8.546 0.305 RESID 114 (L): N 122.704 122.704 120.436 2.268 RESID 114 (L): HA 4.831 4.831 4.882 -0.051 RESID 114 (L): CA 52.919 52.919 51.490 1.429 RESID 114 (L): CB 41.144 41.144 44.564 -3.420 RESID 114 (L): H 8.588 8.588 8.314 0.274 RESID 115 (P): HA 4.447 4.447 4.663 -0.216 RESID 115 (P): CA 63.598 63.598 63.162 0.436 RESID 115 (P): CB 31.560 31.560 31.946 -0.386 RESID 116 (A): N 126.266 126.266 128.278 -2.012 RESID 116 (A): HA 4.224 4.224 4.201 0.023 RESID 116 (A): CA 53.740 53.740 53.544 0.196 RESID 116 (A): CB 19.511 19.511 19.731 -0.220 RESID 116 (A): H 9.280 9.280 9.363 -0.083 RESID 117 (S): N 108.944 108.944 109.575 -0.631 RESID 117 (S): HA 4.727 4.727 4.594 0.133 RESID 117 (S): CA 56.205 56.205 57.028 -0.822 RESID 117 (S): CB 66.611 66.611 64.322 2.289 RESID 117 (S): H 7.564 7.564 7.483 0.081 RESID 118 (K): N 123.715 123.715 123.015 0.700 RESID 118 (K): HA 4.020 4.020 4.088 -0.068 RESID 118 (K): CA 59.217 59.217 59.542 -0.325 RESID 118 (K): CB 31.560 31.560 32.008 -0.448 RESID 118 (K): H 9.075 9.075 8.819 0.256 RESID 119 (E): N 119.273 119.273 120.943 -1.670 RESID 119 (E): HA 3.936 3.936 3.937 -0.001 RESID 119 (E): CA 60.586 60.586 60.028 0.558 RESID 119 (E): CB 28.821 28.821 29.312 -0.491 RESID 119 (E): H 8.670 8.670 7.858 0.812 RESID 120 (D): N 120.773 120.773 119.607 1.166 RESID 120 (D): HA 4.418 4.418 4.387 0.031 RESID 120 (D): CA 57.300 57.300 56.928 0.372 RESID 120 (D): CB 41.418 41.418 40.394 1.024 RESID 120 (D): H 7.834 7.834 8.323 -0.489 RESID 121 (L): N 120.542 120.542 120.824 -0.282 RESID 121 (L): HA 3.853 3.853 3.954 -0.101 RESID 121 (L): CA 58.943 58.943 57.862 1.081 RESID 121 (L): CB 41.418 41.418 42.226 -0.808 RESID 121 (L): H 7.891 7.891 8.288 -0.397 RESID 122 (M): N 115.657 115.657 116.356 -0.699 RESID 122 (M): HA 4.259 4.259 4.055 0.204 RESID 122 (M): CA 56.753 56.753 57.502 -0.749 RESID 122 (M): CB 29.917 29.917 31.301 -1.384 RESID 122 (M): H 8.551 8.551 8.240 0.311 RESID 123 (Q): N 119.199 119.199 116.883 2.316 RESID 123 (Q): HA 4.080 4.080 4.077 0.003 RESID 123 (Q): CA 59.217 59.217 58.707 0.510 RESID 123 (Q): CB 28.274 28.274 28.207 0.067 RESID 123 (Q): H 7.942 7.942 8.263 -0.321 RESID 124 (Q): N 118.714 118.714 118.402 0.312 RESID 124 (Q): HA 4.203 4.203 4.299 -0.096 RESID 124 (Q): CA 58.943 58.943 57.626 1.317 RESID 124 (Q): CB 29.095 29.095 28.560 0.535 RESID 124 (Q): H 7.905 7.905 7.804 0.101 RESID 125 (L): N 122.726 122.726 121.050 1.676 RESID 125 (L): HA 3.659 3.659 4.170 -0.511 RESID 125 (L): CA 57.574 57.574 56.226 1.348 RESID 125 (L): CB 42.513 42.513 41.801 0.712 RESID 125 (L): H 9.034 9.034 8.231 0.803 RESID 126 (Q): N 114.405 114.405 116.823 -2.418 RESID 126 (Q): HA 3.841 3.841 4.203 -0.362 RESID 126 (Q): CA 58.396 58.396 57.127 1.270 RESID 126 (Q): CB 28.000 28.000 28.672 -0.671 RESID 126 (Q): H 7.437 7.437 7.630 -0.193 RESID 127 (V): N 115.174 115.174 116.954 -1.780 RESID 127 (V): HA 3.960 3.960 4.269 -0.309 RESID 127 (V): CA 64.146 64.146 63.322 0.824 RESID 127 (V): CB 33.203 33.203 33.284 -0.081 RESID 127 (V): H 7.056 7.056 7.839 -0.783 RESID 128 (Q): N 116.167 116.167 117.682 -1.515 RESID 128 (Q): HA 4.355 4.355 4.657 -0.302 RESID 128 (Q): CA 57.574 57.574 54.148 3.426 RESID 128 (Q): CB 30.738 30.738 26.512 4.226 RESID 128 (Q): H 8.323 8.323 8.181 0.142 RESID 129 (K): N 113.827 113.827 120.240 -6.413 RESID 129 (K): HA 3.646 3.646 3.961 -0.315 RESID 129 (K): CA 60.586 60.586 58.870 1.716 RESID 129 (K): CB 30.191 30.191 31.361 -1.170 RESID 129 (K): H 8.621 8.621 7.653 0.968 RESID 130 (A): N 120.394 120.394 120.921 -0.527 RESID 130 (A): HA 4.976 4.976 4.678 0.298 RESID 130 (A): CA 51.002 51.002 50.630 0.372 RESID 130 (A): CB 22.249 22.249 19.242 3.007 RESID 130 (A): H 7.891 7.891 7.586 0.305 RESID 131 (M): N 117.794 117.794 121.765 -3.971 RESID 131 (M): HA 4.578 4.578 5.455 -0.877 RESID 131 (M): CA 54.836 54.836 53.471 1.365 RESID 131 (M): CB 38.132 38.132 37.272 0.860 RESID 131 (M): H 8.715 8.715 8.954 -0.239 RESID 132 (L): N 123.183 123.183 122.560 0.623 RESID 132 (L): HA 4.171 4.171 4.210 -0.039 RESID 132 (L): CA 55.931 55.931 55.918 0.013 RESID 132 (L): CB 43.335 43.335 43.056 0.279 RESID 132 (L): H 6.916 6.916 8.865 -1.949 RESID 133 (E): N 128.994 128.994 124.590 4.404 RESID 133 (E): HA 4.395 4.395 4.521 -0.126 RESID 133 (E): CA 57.026 57.026 57.475 -0.449 RESID 133 (E): CB 32.381 32.381 32.510 -0.129 RESID 133 (E): H 9.586 9.586 9.154 0.432 RESID 134 (S): N 110.557 110.557 112.275 -1.718 RESID 134 (S): HA 4.768 4.768 5.028 -0.260 RESID 134 (S): CA 57.300 57.300 57.412 -0.112 RESID 134 (S): CB 65.241 65.241 66.957 -1.716 RESID 134 (S): H 7.782 7.782 7.717 0.065 RESID 135 (T): N 110.147 110.147 115.844 -5.697 RESID 135 (T): HA 5.054 5.054 5.071 -0.017 RESID 135 (T): CA 59.217 59.217 61.024 -1.807 RESID 135 (T): CB 72.909 72.909 70.871 2.038 RESID 135 (T): H 8.304 8.304 8.503 -0.199 RESID 136 (E): N 120.953 120.953 124.513 -3.560 RESID 136 (E): HA 4.524 4.524 4.921 -0.397 RESID 136 (E): CA 55.110 55.110 55.041 0.069 RESID 136 (E): CB 33.203 33.203 34.277 -1.074 RESID 136 (E): H 8.648 8.648 9.103 -0.455 RESID 137 (Y): N 126.389 126.389 120.799 5.590 RESID 137 (Y): HA 4.706 4.706 4.578 0.128 RESID 137 (Y): CA 57.848 57.848 57.221 0.627 RESID 137 (Y): CB 38.406 38.406 39.577 -1.171 RESID 137 (Y): H 8.889 8.889 8.746 0.143 RESID 138 (V): N 127.128 127.128 123.983 3.145 RESID 138 (V): HA 4.273 4.273 4.379 -0.106 RESID 138 (V): CA 60.586 60.586 59.288 1.298 RESID 138 (V): CB 32.655 32.655 32.027 0.628 RESID 138 (V): H 7.828 7.828 8.361 -0.533 RESID 139 (P): HA 4.410 4.410 4.064 0.345 RESID 139 (P): CA 63.872 63.872 64.032 -0.161 RESID 139 (P): CB 32.107 32.107 30.542 1.565 RESID 140 (G): N 111.669 111.669 111.906 -0.237 RESID 140 (G): CA 46.073 46.073 45.563 0.510 RESID 140 (G): H 8.869 8.869 8.442 0.427 RESID 141 (S): N 113.461 113.461 115.016 -1.555 RESID 141 (S): HA 4.854 4.854 4.972 -0.118 RESID 141 (S): CA 57.300 57.300 56.716 0.584 RESID 141 (S): CB 65.789 65.789 66.081 -0.292 RESID 141 (S): H 7.852 7.852 7.998 -0.146 RESID 142 (T): N 117.213 117.213 118.934 -1.721 RESID 142 (T): HA 4.424 4.424 4.142 0.282 RESID 142 (T): CA 60.586 60.586 62.681 -2.095 RESID 142 (T): CB 66.884 66.884 67.127 -0.243 RESID 142 (T): H 8.722 8.722 8.731 -0.009 RESID 143 (S): N 114.963 114.963 114.506 0.457 RESID 143 (S): HA 5.512 5.512 4.866 0.646 RESID 143 (S): CA 56.753 56.753 57.306 -0.553 RESID 143 (S): CB 66.337 66.337 65.432 0.905 RESID 143 (S): H 7.856 7.856 8.033 -0.177 RESID 144 (M): N 123.663 123.663 120.566 3.097 RESID 144 (M): HA 4.811 4.811 4.585 0.226 RESID 144 (M): CA 54.014 54.014 54.751 -0.737 RESID 144 (M): CB 37.036 37.036 35.949 1.087 RESID 144 (M): H 9.000 9.000 8.283 0.717 RESID 145 (K): N 125.649 125.649 123.087 2.562 RESID 145 (K): HA 4.735 4.735 5.211 -0.476 RESID 145 (K): CA 54.288 54.288 53.917 0.371 RESID 145 (K): CB 34.846 34.846 36.775 -1.929 RESID 145 (K): H 8.782 8.782 9.041 -0.259 RESID 146 (G): N 111.190 111.190 111.427 -0.237 RESID 146 (G): CA 43.882 43.882 44.279 -0.397 RESID 146 (G): H 7.960 7.960 8.141 -0.181 RESID 147 (I): N 119.909 119.909 123.531 -3.622 RESID 147 (I): HA 4.841 4.841 5.162 -0.321 RESID 147 (I): CA 58.396 58.396 58.996 -0.600 RESID 147 (I): CB 38.132 38.132 40.254 -2.122 RESID 147 (I): H 8.070 8.070 8.097 -0.027 RESID 148 (I): N 129.024 129.024 128.327 0.697 RESID 148 (I): HA 4.521 4.521 4.665 -0.144 RESID 148 (I): CA 59.217 59.217 60.114 -0.897 RESID 148 (I): CB 41.965 41.965 40.711 1.254 RESID 148 (I): H 9.848 9.848 9.473 0.375 RESID 149 (R): N 128.476 128.476 128.223 0.253 RESID 149 (R): HA 5.242 5.242 5.141 0.101 RESID 149 (R): CA 53.193 53.193 54.023 -0.830 RESID 149 (R): CB 31.286 31.286 31.284 0.002 RESID 149 (R): H 8.847 8.847 9.246 -0.399 RESID 150 (V): N 117.388 117.388 121.925 -4.537 RESID 150 (V): HA 5.157 5.157 5.100 0.057 RESID 150 (V): CA 57.574 57.574 58.478 -0.904 RESID 150 (V): CB 34.024 34.024 34.815 -0.791 RESID 150 (V): H 8.866 8.866 8.993 -0.127 RESID 151 (L): N 121.468 121.468 125.068 -3.600 RESID 151 (L): HA 4.420 4.420 4.531 -0.111 RESID 151 (L): CA 54.288 54.288 53.287 1.001 RESID 151 (L): CB 44.430 44.430 42.648 1.782 RESID 151 (L): H 8.405 8.405 7.889 0.516 RESID 152 (N): N 127.400 127.400 125.124 2.276 RESID 152 (N): HA 4.682 4.682 4.667 0.015 RESID 152 (N): CA 53.467 53.467 53.558 -0.091 RESID 152 (N): CB 35.941 35.941 38.186 -2.245 RESID 152 (N): H 9.019 9.019 8.563 0.456 RESID 153 (I): N 119.199 119.199 118.908 0.291 RESID 153 (I): HA 4.302 4.302 4.528 -0.226 RESID 153 (I): CA 61.408 61.408 60.800 0.609 RESID 153 (I): CB 39.227 39.227 38.921 0.306 RESID 153 (I): H 7.922 7.922 7.761 0.161 RESID 154 (S): N 112.583 112.583 115.303 -2.720 RESID 154 (S): HA 4.535 4.535 4.648 -0.113 RESID 154 (S): CA 57.026 57.026 57.693 -0.666 RESID 154 (S): CB 65.515 65.515 65.606 -0.091 RESID 154 (S): H 7.393 7.393 7.700 -0.307 RESID 155 (F): N 123.790 123.790 123.514 0.276 RESID 155 (F): HA 4.422 4.422 4.450 -0.028 RESID 155 (F): CA 60.312 60.312 59.691 0.621 RESID 155 (F): CB 38.953 38.953 40.222 -1.269 RESID 155 (F): H 8.744 8.744 8.622 0.122 RESID 156 (E): N 119.425 119.425 120.545 -1.120 RESID 156 (E): HA 4.279 4.279 4.226 0.053 RESID 156 (E): CA 56.479 56.479 55.837 0.642 RESID 156 (E): CB 29.917 29.917 28.348 1.569 RESID 156 (E): H 8.365 8.365 8.461 -0.096 RESID 157 (K): N 122.539 122.539 122.286 0.253 RESID 157 (K): HA 4.912 4.912 4.839 0.073 RESID 157 (K): CA 55.657 55.657 54.315 1.342 RESID 157 (K): CB 37.036 37.036 35.336 1.700 RESID 157 (K): H 8.172 8.172 7.836 0.336 RESID 158 (L): N 122.891 122.891 126.266 -3.375 RESID 158 (L): HA 4.380 4.380 4.641 -0.261 RESID 158 (L): CA 54.836 54.836 53.785 1.051 RESID 158 (L): CB 46.347 46.347 45.644 0.703 RESID 158 (L): H 8.542 8.542 8.877 -0.335 RESID 159 (V): N 123.985 123.985 125.169 -1.184 RESID 159 (V): HA 4.426 4.426 4.367 0.059 RESID 159 (V): CA 61.134 61.134 61.518 -0.384 RESID 159 (V): CB 33.477 33.477 31.585 1.892 RESID 159 (V): H 8.722 8.722 8.541 0.181 RESID 160 (Y): N 123.086 123.086 128.027 -4.941 RESID 160 (Y): HA 5.334 5.334 5.003 0.331 RESID 160 (Y): CA 55.383 55.383 56.998 -1.615 RESID 160 (Y): CB 42.239 42.239 41.478 0.761 RESID 160 (Y): H 9.036 9.036 9.025 0.011 RESID 161 (V): N 121.753 121.753 124.649 -2.896 RESID 161 (V): HA 4.394 4.394 4.844 -0.450 RESID 161 (V): CA 61.408 61.408 61.643 -0.235 RESID 161 (V): CB 32.929 32.929 32.346 0.583 RESID 161 (V): H 9.291 9.291 9.423 -0.132 RESID 162 (R): N 129.832 129.832 127.952 1.880 RESID 162 (R): HA 5.475 5.475 5.409 0.066 RESID 162 (R): CA 55.110 55.110 54.903 0.207 RESID 162 (R): CB 31.286 31.286 33.167 -1.881 RESID 162 (R): H 8.857 8.857 9.121 -0.264 RESID 163 (M): N 125.116 125.116 120.816 4.300 RESID 163 (M): HA 5.978 5.978 5.448 0.530 RESID 163 (M): CA 53.193 53.193 53.251 -0.058 RESID 163 (M): CB 38.406 38.406 36.301 2.105 RESID 163 (M): H 9.483 9.483 8.549 0.934 RESID 164 (S): N 112.107 112.107 113.474 -1.367 RESID 164 (S): HA 4.554 4.554 4.567 -0.013 RESID 164 (S): CA 57.026 57.026 56.469 0.557 RESID 164 (S): CB 64.146 64.146 65.092 -0.946 RESID 164 (S): H 8.636 8.636 8.233 0.403 RESID 165 (L): N 128.731 128.731 126.210 2.521 RESID 165 (L): HA 4.874 4.874 4.989 -0.115 RESID 165 (L): CA 54.288 54.288 54.125 0.163 RESID 165 (L): CB 42.513 42.513 40.778 1.735 RESID 165 (L): H 9.082 9.082 8.598 0.484 RESID 166 (D): N 121.872 121.872 120.624 1.248 RESID 166 (D): HA 4.750 4.750 4.760 -0.010 RESID 166 (D): CA 52.097 52.097 52.866 -0.769 RESID 166 (D): CB 40.049 40.049 42.818 -2.769 RESID 166 (D): H 8.276 8.276 7.282 0.994 RESID 167 (D): N 118.123 118.123 118.243 -0.120 RESID 167 (D): HA 4.136 4.136 4.653 -0.517 RESID 167 (D): CA 56.205 56.205 54.553 1.652 RESID 167 (D): CB 38.679 38.679 41.146 -2.467 RESID 167 (D): H 8.908 8.908 8.502 0.406 RESID 168 (W): N 108.312 108.312 116.148 -7.836 RESID 168 (W): HA 3.802 3.802 4.407 -0.605 RESID 168 (W): CA 58.669 58.669 57.719 0.950 RESID 168 (W): CB 24.166 24.166 26.191 -2.025 RESID 168 (W): H 8.260 8.260 7.482 0.778 RESID 169 (Q): N 123.579 123.579 115.729 7.850 RESID 169 (Q): HA 4.101 4.101 4.496 -0.395 RESID 169 (Q): CA 59.491 59.491 56.040 3.451 RESID 169 (Q): CB 28.548 28.548 29.733 -1.185 RESID 169 (Q): H 7.656 7.656 8.310 -0.654 RESID 170 (T): N 113.203 113.203 115.904 -2.701 RESID 170 (T): HA 4.487 4.487 4.525 -0.038 RESID 170 (T): CA 60.860 60.860 61.165 -0.305 RESID 170 (T): CB 72.909 72.909 70.473 2.436 RESID 170 (T): H 9.892 9.892 7.470 2.422 RESID 171 (H): N 113.176 113.176 123.530 -10.354 RESID 171 (H): HA 5.393 5.393 5.634 -0.241 RESID 171 (H): CA 55.383 55.383 54.409 0.974 RESID 171 (H): CB 33.203 33.203 31.344 1.859 RESID 171 (H): H 7.870 7.870 8.106 -0.236 RESID 172 (Y): N 118.397 118.397 122.137 -3.740 RESID 172 (Y): HA 4.750 4.750 4.576 0.174 RESID 172 (Y): CA 57.300 57.300 55.737 1.563 RESID 172 (Y): CB 41.692 41.692 38.410 3.282 RESID 172 (Y): H 9.040 9.040 8.006 1.034 RESID 173 (D): N 124.367 124.367 118.655 5.712 RESID 173 (D): HA 5.653 5.653 4.680 0.973 RESID 173 (D): CA 53.467 53.467 55.116 -1.649 RESID 173 (D): CB 41.965 41.965 39.548 2.417 RESID 173 (D): H 8.454 8.454 8.366 0.088 RESID 174 (I): N 125.740 125.740 121.976 3.764 RESID 174 (I): HA 4.227 4.227 4.325 -0.098 RESID 174 (I): CA 60.586 60.586 60.127 0.459 RESID 174 (I): CB 41.144 41.144 40.420 0.724 RESID 174 (I): H 9.567 9.567 8.930 0.637 RESID 175 (L): N 129.668 129.668 129.317 0.351 RESID 175 (L): HA 4.195 4.195 4.078 0.117 RESID 175 (L): CA 55.110 55.110 53.810 1.300 RESID 175 (L): CB 42.239 42.239 43.019 -0.780 RESID 175 (L): H 8.662 8.662 8.636 0.026 RESID 176 (A): N 132.270 132.270 129.891 2.379 RESID 176 (A): HA 4.711 4.711 4.327 0.384 RESID 176 (A): CA 51.550 51.550 51.771 -0.221 RESID 176 (A): CB 19.785 19.785 20.339 -0.554 RESID 176 (A): H 8.921 8.921 8.679 0.242 RESID 177 (E): N 120.299 120.299 121.631 -1.332 RESID 177 (E): HA 4.754 4.754 4.449 0.305 RESID 177 (E): CA 54.836 54.836 54.939 -0.103 RESID 177 (E): CB 32.655 32.655 30.484 2.171 RESID 177 (E): H 9.131 9.131 8.917 0.214 RESID 178 (Y): N 127.129 127.129 127.216 -0.087 RESID 178 (Y): HA 3.272 3.272 3.580 -0.308 RESID 178 (Y): CA 58.396 58.396 57.158 1.238 RESID 178 (Y): CB 38.132 38.132 38.386 -0.254 RESID 178 (Y): H 9.078 9.078 8.683 0.395 RESID 179 (V): N 132.469 132.469 130.229 2.240 RESID 179 (V): HA 3.935 3.935 3.962 -0.027 RESID 179 (V): CA 59.765 59.765 60.156 -0.391 RESID 179 (V): CB 31.012 31.012 31.980 -0.968 RESID 179 (V): H 7.741 7.741 8.063 -0.322 RESID 180 (P): HA 3.996 3.996 4.161 -0.165 RESID 180 (P): CA 63.598 63.598 63.910 -0.312 RESID 180 (P): CB 32.107 32.107 31.643 0.464 RESID 181 (N): N 115.296 115.296 117.881 -2.585 RESID 181 (N): HA 4.488 4.488 4.474 0.014 RESID 181 (N): CA 54.562 54.562 54.409 0.153 RESID 181 (N): CB 37.584 37.584 37.361 0.223 RESID 181 (N): H 8.698 8.698 8.568 0.130 RESID 182 (S): N 112.170 112.170 114.262 -2.092 RESID 182 (S): HA 4.150 4.150 4.228 -0.078 RESID 182 (S): CA 59.491 59.491 60.398 -0.907 RESID 182 (S): CB 63.872 63.872 63.471 0.401 RESID 182 (S): H 7.754 7.754 7.800 -0.046 RESID 183 (C): N 124.382 124.382 122.679 1.703 RESID 183 (C): HA 5.252 5.252 4.896 0.356 RESID 183 (C): CA 59.217 59.217 60.089 -0.872 RESID 183 (C): CB 28.548 28.548 28.910 -0.362 RESID 183 (C): H 8.115 8.115 7.597 0.518 RESID 184 (D): N 130.284 130.284 129.288 0.996 RESID 184 (D): HA 4.894 4.894 4.871 0.023 RESID 184 (D): CA 52.371 52.371 53.178 -0.808 RESID 184 (D): CB 40.322 40.322 40.936 -0.614 RESID 184 (D): H 8.748 8.748 8.497 0.251 RESID 185 (G): N 113.783 113.783 114.678 -0.895 RESID 185 (G): CA 45.799 45.799 46.957 -1.158 RESID 185 (G): H 8.727 8.727 8.677 0.050 RESID 186 (E): N 120.957 120.957 121.304 -0.347 RESID 186 (E): HA 4.417 4.417 4.501 -0.084 RESID 186 (E): CA 58.122 58.122 58.137 -0.015 RESID 186 (E): CB 31.834 31.834 31.180 0.653 RESID 186 (E): H 8.075 8.075 8.444 -0.369 RESID 187 (T): N 111.439 111.439 109.709 1.730 RESID 187 (T): HA 5.408 5.408 5.070 0.338 RESID 187 (T): CA 59.765 59.765 60.124 -0.359 RESID 187 (T): CB 74.004 74.004 72.024 1.980 RESID 187 (T): H 8.859 8.859 7.614 1.245 RESID 188 (D): N 117.200 117.200 123.149 -5.949 RESID 188 (D): HA 4.929 4.929 5.144 -0.215 RESID 188 (D): CA 53.740 53.740 54.042 -0.302 RESID 188 (D): CB 47.442 47.442 43.903 3.539 RESID 188 (D): H 8.265 8.265 9.035 -0.770 RESID 189 (Q): N 114.492 114.492 118.682 -4.190 RESID 189 (Q): HA 5.647 5.647 5.515 0.132 RESID 189 (Q): CA 54.288 54.288 54.718 -0.430 RESID 189 (Q): CB 32.381 32.381 32.341 0.040 RESID 189 (Q): H 8.130 8.130 8.498 -0.368 RESID 190 (F): N 118.210 118.210 123.124 -4.914 RESID 190 (F): HA 5.087 5.087 5.562 -0.475 RESID 190 (F): CA 55.931 55.931 55.926 0.005 RESID 190 (F): CB 44.156 44.156 43.437 0.719 RESID 190 (F): H 9.135 9.135 9.454 -0.319 RESID 191 (S): N 117.213 117.213 116.006 1.207 RESID 191 (S): HA 5.711 5.711 6.064 -0.353 RESID 191 (S): CA 56.205 56.205 56.479 -0.274 RESID 191 (S): CB 67.158 67.158 66.823 0.334 RESID 191 (S): H 10.154 10.154 9.306 0.848 RESID 192 (F): N 116.627 116.627 117.336 -0.709 RESID 192 (F): HA 5.079 5.079 4.981 0.098 RESID 192 (F): CA 56.205 56.205 56.304 -0.099 RESID 192 (F): CB 41.418 41.418 41.416 0.001 RESID 192 (F): H 8.370 8.370 9.013 -0.643 RESID 193 (K): N 120.052 120.052 117.864 2.188 RESID 193 (K): HA 4.993 4.993 5.219 -0.226 RESID 193 (K): CA 54.836 54.836 54.288 0.548 RESID 193 (K): CB 36.215 36.215 36.115 0.100 RESID 193 (K): H 8.258 8.258 8.113 0.145 RESID 194 (I): N 122.112 122.112 120.052 2.060 RESID 194 (I): HA 4.297 4.297 4.603 -0.306 RESID 194 (I): CA 60.312 60.312 59.588 0.724 RESID 194 (I): CB 42.787 42.787 42.014 0.773 RESID 194 (I): H 8.506 8.506 8.416 0.090 RESID 195 (S): N 120.869 120.869 117.536 3.333 RESID 195 (S): HA 5.037 5.037 4.356 0.681 RESID 195 (S): CA 57.026 57.026 59.438 -2.413 RESID 195 (S): CB 65.241 65.241 63.261 1.980 RESID 195 (S): H 8.476 8.476 8.351 0.125 RESID 196 (L): N 124.651 124.651 117.702 6.949 RESID 196 (L): HA 4.727 4.727 4.041 0.686 RESID 196 (L): CA 54.014 54.014 55.576 -1.562 RESID 196 (L): CB 43.608 43.608 41.399 2.209 RESID 196 (L): H 8.235 8.235 8.368 -0.133 RESID 197 (V): N 118.330 118.330 112.668 5.662 RESID 197 (V): HA 4.678 4.678 4.649 0.029 RESID 197 (V): CA 58.396 58.396 57.995 0.401 RESID 197 (V): CB 32.107 32.107 31.985 0.122 RESID 197 (V): H 8.085 8.085 8.145 -0.060 RESID 198 (P): HA 4.574 4.574 4.464 0.110 RESID 198 (P): CA 62.503 62.503 66.249 -3.746 RESID 198 (P): CB 32.381 32.381 29.869 2.512 RESID 199 (P): HA 4.463 4.463 4.297 0.166 RESID 199 (P): CA 63.872 63.872 64.870 -0.998 RESID 199 (P): CB 33.203 33.203 31.831 1.373 RESID 200 (Y): N 123.827 123.827 115.597 8.230 RESID 200 (Y): HA 4.307 4.307 4.674 -0.367 RESID 200 (Y): CA 58.669 58.669 59.692 -1.023 RESID 200 (Y): CB 38.406 38.406 39.948 -1.542 RESID 200 (Y): H 8.639 8.639 8.124 0.515 RESID 201 (Q): N 119.372 119.372 118.979 0.393 RESID 201 (Q): HA 3.944 3.944 4.564 -0.621 RESID 201 (Q): CA 54.836 54.836 55.087 -0.251 RESID 201 (Q): CB 28.000 28.000 30.129 -2.129 RESID 201 (Q): H 7.122 7.122 7.665 -0.543 RESID 202 (K): N 123.738 123.738 125.656 -1.918 RESID 202 (K): HA 4.135 4.135 4.592 -0.457 RESID 202 (K): CA 55.110 55.110 55.605 -0.495 RESID 202 (K): CB 34.298 34.298 31.056 3.242 RESID 202 (K): H 7.218 7.218 8.560 -1.342 RESID 203 (D): N 122.644 122.644 124.381 -1.737 RESID 203 (D): HA 4.422 4.422 4.657 -0.235 RESID 203 (D): CA 56.205 56.205 53.753 2.452 RESID 203 (D): CB 41.692 41.692 42.346 -0.654 RESID 203 (D): H 8.812 8.812 8.290 0.522 RESID 204 (G): N 114.956 114.956 107.512 7.444 RESID 204 (G): CA 45.525 45.525 44.667 0.858 RESID 204 (G): H 9.092 9.092 7.656 1.436 RESID 205 (S): N 117.200 117.200 120.043 -2.843 RESID 205 (S): HA 4.463 4.463 4.458 0.005 RESID 205 (S): CA 59.765 59.765 58.798 0.967 RESID 205 (S): CB 64.146 64.146 64.244 -0.098 RESID 205 (S): H 7.865 7.865 8.506 -0.641 RESID 206 (K): N 122.239 122.239 118.864 3.375 RESID 206 (K): HA 5.315 5.315 4.143 1.172 RESID 206 (K): CA 55.110 55.110 56.575 -1.466 RESID 206 (K): CB 35.393 35.393 29.746 5.647 RESID 206 (K): H 8.603 8.603 7.913 0.690 RESID 207 (V): N 121.460 121.460 120.212 1.248 RESID 207 (V): HA 4.541 4.541 3.990 0.551 RESID 207 (V): CA 60.586 60.586 62.350 -1.764 RESID 207 (V): CB 35.120 35.120 33.258 1.863 RESID 207 (V): H 8.955 8.955 7.798 1.157 RESID 208 (E): N 124.434 124.434 130.540 -6.106 RESID 208 (E): HA 5.900 5.900 4.682 1.218 RESID 208 (E): CA 54.288 54.288 54.937 -0.649 RESID 208 (E): CB 35.120 35.120 30.587 4.532 RESID 208 (E): H 8.220 8.220 8.513 -0.293 RESID 209 (F): N 115.263 115.263 121.602 -6.339 RESID 209 (F): HA 6.474 6.474 5.886 0.588 RESID 209 (F): CA 56.205 56.205 55.761 0.444 RESID 209 (F): CB 42.513 42.513 42.325 0.188 RESID 209 (F): H 9.581 9.581 7.656 1.925 RESID 210 (C): N 115.055 115.055 118.359 -3.304 RESID 210 (C): HA 5.133 5.133 5.155 -0.022 RESID 210 (C): CA 55.931 55.931 57.345 -1.414 RESID 210 (C): CB 30.738 30.738 32.907 -2.169 RESID 210 (C): H 9.632 9.632 9.357 0.275 RESID 211 (I): N 120.292 120.292 122.458 -2.166 RESID 211 (I): HA 4.826 4.826 4.735 0.091 RESID 211 (I): CA 60.860 60.860 60.453 0.407 RESID 211 (I): CB 41.418 41.418 39.411 2.006 RESID 211 (I): H 9.042 9.042 8.840 0.202 RESID 212 (R): N 128.279 128.279 128.422 -0.143 RESID 212 (R): HA 4.210 4.210 3.718 0.492 RESID 212 (R): CA 54.562 54.562 54.450 0.112 RESID 212 (R): CB 32.929 32.929 30.299 2.630 RESID 212 (R): H 9.115 9.115 9.089 0.026 RESID 213 (Y): N 129.561 129.561 130.398 -0.837 RESID 213 (Y): HA 5.469 5.469 5.232 0.237 RESID 213 (Y): CA 52.645 52.645 54.514 -1.869 RESID 213 (Y): CB 39.501 39.501 38.532 0.968 RESID 213 (Y): H 9.255 9.255 9.042 0.213 RESID 214 (E): N 127.490 127.490 129.269 -1.779 RESID 214 (E): HA 4.528 4.528 4.289 0.239 RESID 214 (E): CA 55.931 55.931 56.212 -0.280 RESID 214 (E): CB 30.738 30.738 30.045 0.693 RESID 214 (E): H 9.442 9.442 8.817 0.625 RESID 215 (T): N 112.986 112.986 116.831 -3.845 RESID 215 (T): HA 5.064 5.064 5.384 -0.320 RESID 215 (T): CA 59.765 59.765 58.660 1.105 RESID 215 (T): CB 73.183 73.183 71.814 1.369 RESID 215 (T): H 7.566 7.566 8.635 -1.069 RESID 216 (S): N 113.374 113.374 116.723 -3.349 RESID 216 (S): HA 4.360 4.360 4.320 0.040 RESID 216 (S): CA 60.039 60.039 61.551 -1.512 RESID 216 (S): CB 62.777 62.777 63.208 -0.431 RESID 216 (S): H 8.069 8.069 8.503 -0.434 RESID 217 (V): N 112.866 112.866 114.462 -1.596 RESID 217 (V): HA 4.534 4.534 4.520 0.014 RESID 217 (V): CA 60.586 60.586 61.041 -0.455 RESID 217 (V): CB 31.286 31.286 30.835 0.451 RESID 217 (V): H 7.965 7.965 7.302 0.663 RESID 218 (G): N 109.366 109.366 110.109 -0.743 RESID 218 (G): CA 44.430 44.430 44.338 0.092 RESID 218 (G): H 6.900 6.900 7.554 -0.654 RESID 219 (T): N 119.025 119.025 117.822 1.203 RESID 219 (T): HA 4.779 4.779 4.904 -0.125 RESID 219 (T): CA 61.682 61.682 62.983 -1.301 RESID 219 (T): CB 69.897 69.897 69.004 0.893 RESID 219 (T): H 8.128 8.128 8.112 0.016 RESID 220 (F): N 127.441 127.441 127.998 -0.557 RESID 220 (F): HA 4.859 4.859 4.689 0.170 RESID 220 (F): CA 56.753 56.753 57.139 -0.386 RESID 220 (F): CB 41.418 41.418 39.926 1.492 RESID 220 (F): H 9.157 9.157 9.320 -0.163 RESID 221 (W): N 123.708 123.708 126.504 -2.796 RESID 221 (W): HA 5.606 5.606 5.288 0.318 RESID 221 (W): CA 55.931 55.931 56.655 -0.724 RESID 221 (W): CB 31.012 31.012 30.617 0.395 RESID 221 (W): H 9.078 9.078 8.661 0.417 RESID 222 (S): N 118.923 118.923 120.577 -1.654 RESID 222 (S): HA 5.132 5.132 4.610 0.522 RESID 222 (S): CA 57.026 57.026 57.757 -0.731 RESID 222 (S): CB 64.968 64.968 62.850 2.118 RESID 222 (S): H 9.642 9.642 8.769 0.873 RESID 223 (N): N 124.936 124.936 125.864 -0.928 RESID 223 (N): HA 4.670 4.670 4.704 -0.034 RESID 223 (N): CA 51.550 51.550 52.454 -0.904 RESID 223 (N): CB 37.858 37.858 40.849 -2.991 RESID 223 (N): H 9.004 9.004 8.099 0.905 RESID 224 (N): HA 4.190 4.190 4.734 -0.544 RESID 224 (N): CA 52.371 52.371 51.591 0.780 RESID 224 (N): CB 35.667 35.667 38.937 -3.270 RESID 225 (N): N 115.920 115.920 119.603 -3.683 RESID 225 (N): HA 4.327 4.327 4.266 0.061 RESID 225 (N): CA 54.288 54.288 55.775 -1.487 RESID 225 (N): CB 37.310 37.310 37.149 0.161 RESID 225 (N): H 8.768 8.768 9.048 -0.280 RESID 226 (G): N 104.550 104.550 107.000 -2.450 RESID 226 (G): CA 45.251 45.251 45.453 -0.202 RESID 226 (G): H 7.444 7.444 8.259 -0.815 RESID 227 (T): N 111.964 111.964 114.010 -2.046 RESID 227 (T): HA 4.298 4.298 4.897 -0.599 RESID 227 (T): CA 61.682 61.682 59.397 2.285 RESID 227 (T): CB 70.444 70.444 69.994 0.450 RESID 227 (T): H 7.176 7.176 7.288 -0.112 RESID 228 (N): HA 4.015 4.015 4.621 -0.606 RESID 228 (N): CA 55.110 55.110 54.676 0.434 RESID 228 (N): CB 38.406 38.406 40.698 -2.292 RESID 229 (Y): N 119.605 119.605 115.819 3.786 RESID 229 (Y): HA 3.896 3.896 3.451 0.445 RESID 229 (Y): CA 58.669 58.669 56.565 2.104 RESID 229 (Y): CB 37.036 37.036 37.417 -0.381 RESID 229 (Y): H 8.355 8.355 8.299 0.056 RESID 230 (T): N 118.972 118.972 118.486 0.486 RESID 230 (T): HA 5.558 5.558 4.776 0.782 RESID 230 (T): CA 62.503 62.503 63.989 -1.486 RESID 230 (T): CB 70.444 70.444 69.379 1.065 RESID 230 (T): H 8.069 8.069 8.114 -0.045 RESID 231 (L): N 125.108 125.108 128.743 -3.635 RESID 231 (L): HA 5.262 5.262 5.591 -0.329 RESID 231 (L): CA 53.193 53.193 53.566 -0.373 RESID 231 (L): CB 46.347 46.347 45.021 1.326 RESID 231 (L): H 9.366 9.366 8.290 1.076 RESID 232 (V): N 118.868 118.868 119.126 -0.258 RESID 232 (V): HA 4.981 4.981 4.473 0.508 RESID 232 (V): CA 59.491 59.491 59.822 -0.331 RESID 232 (V): CB 35.120 35.120 31.762 3.358 RESID 232 (V): H 9.057 9.057 8.859 0.198 RESID 233 (C): N 127.646 127.646 128.035 -0.389 RESID 233 (C): HA 5.037 5.037 4.294 0.743 RESID 233 (C): CA 58.122 58.122 60.540 -2.418 RESID 233 (C): CB 27.452 27.452 25.209 2.243 RESID 233 (C): H 8.975 8.975 9.016 -0.041 RESID 234 (Q): N 127.581 127.581 120.706 6.875 RESID 234 (Q): HA 5.188 5.188 4.624 0.564 RESID 234 (Q): CA 54.014 54.014 53.957 0.057 RESID 234 (Q): CB 32.655 32.655 31.662 0.993 RESID 234 (Q): H 9.224 9.224 8.121 1.103 RESID 235 (K): N 124.479 124.479 123.821 0.658 RESID 235 (K): HA 4.030 4.030 4.327 -0.297 RESID 235 (K): CA 56.753 56.753 56.018 0.735 RESID 235 (K): CB 33.203 33.203 33.319 -0.116 RESID 235 (K): H 8.909 8.909 8.629 0.280 RESID 236 (K): N 127.561 127.561 122.932 4.629 RESID 236 (K): HA 4.066 4.066 4.098 -0.032 RESID 236 (K): CA 56.752 56.752 58.559 -1.807 RESID 236 (K): CB 33.395 33.395 32.400 0.995 RESID 236 (K): H 8.419 8.419 8.360 0.059 N HA C CA CB H RESID 102 (Q): 0.163 -0.230 ----- 0.994 1.660 0.327 RESID 103 (T): -0.422 -0.038 ----- 0.341 0.226 0.053 RESID 104 (E): -0.733 -0.142 ----- -0.459 2.560 -0.445 RESID 105 (E): 3.375 -0.213 ----- 1.926 0.112 0.791 RESID 106 (Y): 1.659 0.988 ----- -1.414 4.851 -0.355 RESID 107 (V): 2.187 0.160 ----- 0.137 -0.458 1.704 RESID 108 (L): 0.294 -0.091 ----- -0.744 -0.673 -0.302 RESID 109 (S): -1.559 -0.066 ----- -0.953 1.178 0.406 RESID 110 (P): ----- -0.493 ----- -5.690 -1.403 ----- RESID 111 (L): -2.185 0.127 ----- -1.667 -1.137 -0.455 RESID 112 (F): 0.523 0.194 ----- -1.118 -0.303 -0.502 RESID 113 (D): 0.824 0.141 ----- -0.502 0.476 0.305 RESID 114 (L): 2.268 -0.051 ----- 1.429 -3.420 0.274 RESID 115 (P): ----- -0.216 ----- 0.436 -0.386 ----- RESID 116 (A): -2.012 0.023 ----- 0.196 -0.220 -0.083 RESID 117 (S): -0.631 0.133 ----- -0.822 2.289 0.081 RESID 118 (K): 0.700 -0.068 ----- -0.325 -0.448 0.256 RESID 119 (E): -1.670 -0.001 ----- 0.558 -0.491 0.812 RESID 120 (D): 1.166 0.031 ----- 0.372 1.024 -0.489 RESID 121 (L): -0.282 -0.101 ----- 1.081 -0.808 -0.397 RESID 122 (M): -0.699 0.204 ----- -0.749 -1.384 0.311 RESID 123 (Q): 2.316 0.003 ----- 0.510 0.067 -0.321 RESID 124 (Q): 0.312 -0.096 ----- 1.317 0.535 0.101 RESID 125 (L): 1.676 -0.511 ----- 1.348 0.712 0.803 RESID 126 (Q): -2.418 -0.362 ----- 1.270 -0.671 -0.193 RESID 127 (V): -1.780 -0.309 ----- 0.824 -0.081 -0.783 RESID 128 (Q): -1.515 -0.302 ----- 3.426 4.226 0.142 RESID 129 (K): -6.413 -0.315 ----- 1.716 -1.170 0.968 RESID 130 (A): -0.527 0.298 ----- 0.372 3.007 0.305 RESID 131 (M): -3.971 -0.877 ----- 1.365 0.860 -0.239 RESID 132 (L): 0.623 -0.039 ----- 0.013 0.279 -1.949 RESID 133 (E): 4.404 -0.126 ----- -0.449 -0.129 0.432 RESID 134 (S): -1.718 -0.260 ----- -0.112 -1.716 0.065 RESID 135 (T): -5.697 -0.017 ----- -1.807 2.038 -0.199 RESID 136 (E): -3.560 -0.397 ----- 0.069 -1.074 -0.455 RESID 137 (Y): 5.590 0.128 ----- 0.627 -1.171 0.143 RESID 138 (V): 3.145 -0.106 ----- 1.298 0.628 -0.533 RESID 139 (P): ----- 0.345 ----- -0.161 1.565 ----- RESID 140 (G): -0.237 ----- ----- 0.510 ----- 0.427 RESID 141 (S): -1.555 -0.118 ----- 0.584 -0.292 -0.146 RESID 142 (T): -1.721 0.282 ----- -2.095 -0.243 -0.009 RESID 143 (S): 0.457 0.646 ----- -0.553 0.905 -0.177 RESID 144 (M): 3.097 0.226 ----- -0.737 1.087 0.717 RESID 145 (K): 2.562 -0.476 ----- 0.371 -1.929 -0.259 RESID 146 (G): -0.237 ----- ----- -0.397 ----- -0.181 RESID 147 (I): -3.622 -0.321 ----- -0.600 -2.122 -0.027 RESID 148 (I): 0.697 -0.144 ----- -0.897 1.254 0.375 RESID 149 (R): 0.253 0.101 ----- -0.830 0.002 -0.399 RESID 150 (V): -4.537 0.057 ----- -0.904 -0.791 -0.127 RESID 151 (L): -3.600 -0.111 ----- 1.001 1.782 0.516 RESID 152 (N): 2.276 0.015 ----- -0.091 -2.245 0.456 RESID 153 (I): 0.291 -0.226 ----- 0.609 0.306 0.161 RESID 154 (S): -2.720 -0.113 ----- -0.666 -0.091 -0.307 RESID 155 (F): 0.276 -0.028 ----- 0.621 -1.269 0.122 RESID 156 (E): -1.120 0.053 ----- 0.642 1.569 -0.096 RESID 157 (K): 0.253 0.073 ----- 1.342 1.700 0.336 RESID 158 (L): -3.375 -0.261 ----- 1.051 0.703 -0.335 RESID 159 (V): -1.184 0.059 ----- -0.384 1.892 0.181 RESID 160 (Y): -4.941 0.331 ----- -1.615 0.761 0.011 RESID 161 (V): -2.896 -0.450 ----- -0.235 0.583 -0.132 RESID 162 (R): 1.880 0.066 ----- 0.207 -1.881 -0.264 RESID 163 (M): 4.300 0.530 ----- -0.058 2.105 0.934 RESID 164 (S): -1.367 -0.013 ----- 0.557 -0.946 0.403 RESID 165 (L): 2.521 -0.115 ----- 0.163 1.735 0.484 RESID 166 (D): 1.248 -0.010 ----- -0.769 -2.769 0.994 RESID 167 (D): -0.120 -0.517 ----- 1.652 -2.467 0.406 RESID 168 (W): -7.836 -0.605 ----- 0.950 -2.025 0.778 RESID 169 (Q): 7.850 -0.395 ----- 3.451 -1.185 -0.654 RESID 170 (T): -2.701 -0.038 ----- -0.305 2.436 2.422 RESID 171 (H): -10.354 -0.241 ----- 0.974 1.859 -0.236 RESID 172 (Y): -3.740 0.174 ----- 1.563 3.282 1.034 RESID 173 (D): 5.712 0.973 ----- -1.649 2.417 0.088 RESID 174 (I): 3.764 -0.098 ----- 0.459 0.724 0.637 RESID 175 (L): 0.351 0.117 ----- 1.300 -0.780 0.026 RESID 176 (A): 2.379 0.384 ----- -0.221 -0.554 0.242 RESID 177 (E): -1.332 0.305 ----- -0.103 2.171 0.214 RESID 178 (Y): -0.087 -0.308 ----- 1.238 -0.254 0.395 RESID 179 (V): 2.240 -0.027 ----- -0.391 -0.968 -0.322 RESID 180 (P): ----- -0.165 ----- -0.312 0.464 ----- RESID 181 (N): -2.585 0.014 ----- 0.153 0.223 0.130 RESID 182 (S): -2.092 -0.078 ----- -0.907 0.401 -0.046 RESID 183 (C): 1.703 0.356 ----- -0.872 -0.362 0.518 RESID 184 (D): 0.996 0.023 ----- -0.808 -0.614 0.251 RESID 185 (G): -0.895 ----- ----- -1.158 ----- 0.050 RESID 186 (E): -0.347 -0.084 ----- -0.015 0.653 -0.369 RESID 187 (T): 1.730 0.338 ----- -0.359 1.980 1.245 RESID 188 (D): -5.949 -0.215 ----- -0.302 3.539 -0.770 RESID 189 (Q): -4.190 0.132 ----- -0.430 0.040 -0.368 RESID 190 (F): -4.914 -0.475 ----- 0.005 0.719 -0.319 RESID 191 (S): 1.207 -0.353 ----- -0.274 0.334 0.848 RESID 192 (F): -0.709 0.098 ----- -0.099 0.001 -0.643 RESID 193 (K): 2.188 -0.226 ----- 0.548 0.100 0.145 RESID 194 (I): 2.060 -0.306 ----- 0.724 0.773 0.090 RESID 195 (S): 3.333 0.681 ----- -2.413 1.980 0.125 RESID 196 (L): 6.949 0.686 ----- -1.562 2.209 -0.133 RESID 197 (V): 5.662 0.029 ----- 0.401 0.122 -0.060 RESID 198 (P): ----- 0.110 ----- -3.746 2.512 ----- RESID 199 (P): ----- 0.166 ----- -0.998 1.373 ----- RESID 200 (Y): 8.230 -0.367 ----- -1.023 -1.542 0.515 RESID 201 (Q): 0.393 -0.621 ----- -0.251 -2.129 -0.543 RESID 202 (K): -1.918 -0.457 ----- -0.495 3.242 -1.342 RESID 203 (D): -1.737 -0.235 ----- 2.452 -0.654 0.522 RESID 204 (G): 7.444 ----- ----- 0.858 ----- 1.436 RESID 205 (S): -2.843 0.005 ----- 0.967 -0.098 -0.641 RESID 206 (K): 3.375 1.172 ----- -1.466 5.647 0.690 RESID 207 (V): 1.248 0.551 ----- -1.764 1.863 1.157 RESID 208 (E): -6.106 1.218 ----- -0.649 4.532 -0.293 RESID 209 (F): -6.339 0.588 ----- 0.444 0.188 1.925 RESID 210 (C): -3.304 -0.022 ----- -1.414 -2.169 0.275 RESID 211 (I): -2.166 0.091 ----- 0.407 2.006 0.202 RESID 212 (R): -0.143 0.492 ----- 0.112 2.630 0.026 RESID 213 (Y): -0.837 0.237 ----- -1.869 0.968 0.213 RESID 214 (E): -1.779 0.239 ----- -0.280 0.693 0.625 RESID 215 (T): -3.845 -0.320 ----- 1.105 1.369 -1.069 RESID 216 (S): -3.349 0.040 ----- -1.512 -0.431 -0.434 RESID 217 (V): -1.596 0.014 ----- -0.455 0.451 0.663 RESID 218 (G): -0.743 ----- ----- 0.092 ----- -0.654 RESID 219 (T): 1.203 -0.125 ----- -1.301 0.893 0.016 RESID 220 (F): -0.557 0.170 ----- -0.386 1.492 -0.163 RESID 221 (W): -2.796 0.318 ----- -0.724 0.395 0.417 RESID 222 (S): -1.654 0.522 ----- -0.731 2.118 0.873 RESID 223 (N): -0.928 -0.034 ----- -0.904 -2.991 0.905 RESID 224 (N): ----- -0.544 ----- 0.780 -3.270 ----- RESID 225 (N): -3.683 0.061 ----- -1.487 0.161 -0.280 RESID 226 (G): -2.450 ----- ----- -0.202 ----- -0.815 RESID 227 (T): -2.046 -0.599 ----- 2.285 0.450 -0.112 RESID 228 (N): ----- -0.606 ----- 0.434 -2.292 ----- RESID 229 (Y): 3.786 0.445 ----- 2.104 -0.381 0.056 RESID 230 (T): 0.486 0.782 ----- -1.486 1.065 -0.045 RESID 231 (L): -3.635 -0.329 ----- -0.373 1.326 1.076 RESID 232 (V): -0.258 0.508 ----- -0.331 3.358 0.198 RESID 233 (C): -0.389 0.743 ----- -2.418 2.243 -0.041 RESID 234 (Q): 6.875 0.564 ----- 0.057 0.993 1.103 RESID 235 (K): 0.658 -0.297 ----- 0.735 -0.116 0.280 RESID 236 (K): 4.629 -0.032 ----- -1.807 0.995 0.059 DATA CS_STAT_INFO N RMS: 3.211 ppm Count: 127 Average Difference: 0.284 +/- 3.211 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 130 Average Difference: -0.013 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 136 Average Difference: 0.087 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.718 ppm Count: 130 Average Difference: -0.432 +/- 1.670 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 127 Average Difference: -0.132 +/- 0.610 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 101 (M): HA 4.405 4.405 4.693 -0.288 RESID 101 (M): CA 55.657 55.657 54.297 1.360 RESID 101 (M): CB 32.655 32.655 34.996 -2.341 RESID 102 (Q): N 122.307 122.307 118.673 3.634 RESID 102 (Q): HA 4.371 4.371 4.681 -0.310 RESID 102 (Q): CA 55.931 55.931 54.363 1.568 RESID 102 (Q): CB 29.369 29.369 30.461 -1.092 RESID 102 (Q): H 8.489 8.489 8.379 0.110 RESID 103 (T): N 116.150 116.150 112.607 3.543 RESID 103 (T): HA 4.296 4.296 4.430 -0.134 RESID 103 (T): CA 61.955 61.955 61.032 0.923 RESID 103 (T): CB 69.897 69.897 69.484 0.413 RESID 103 (T): H 8.182 8.182 8.397 -0.215 RESID 104 (E): N 123.445 123.445 120.542 2.903 RESID 104 (E): HA 4.281 4.281 4.337 -0.056 RESID 104 (E): CA 56.205 56.205 56.415 -0.210 RESID 104 (E): CB 30.464 30.464 28.200 2.264 RESID 104 (E): H 8.423 8.423 8.832 -0.409 RESID 105 (E): N 122.562 122.562 118.563 3.999 RESID 105 (E): HA 4.351 4.351 4.316 0.035 RESID 105 (E): CA 55.931 55.931 54.065 1.866 RESID 105 (E): CB 32.107 32.107 32.250 -0.143 RESID 105 (E): H 8.340 8.340 7.485 0.855 RESID 106 (Y): N 120.557 120.557 119.715 0.842 RESID 106 (Y): HA 5.020 5.020 4.148 0.872 RESID 106 (Y): CA 57.300 57.300 59.203 -1.903 RESID 106 (Y): CB 41.692 41.692 37.240 4.452 RESID 106 (Y): H 8.287 8.287 8.302 -0.015 RESID 107 (V): N 117.827 117.827 116.493 1.334 RESID 107 (V): HA 4.613 4.613 4.254 0.359 RESID 107 (V): CA 59.491 59.491 58.658 0.833 RESID 107 (V): CB 35.393 35.393 35.752 -0.359 RESID 107 (V): H 9.187 9.187 7.675 1.512 RESID 108 (L): N 122.337 122.337 121.411 0.926 RESID 108 (L): HA 5.007 5.007 5.206 -0.199 RESID 108 (L): CA 53.193 53.193 52.980 0.213 RESID 108 (L): CB 43.882 43.882 45.442 -1.560 RESID 108 (L): H 8.287 8.287 8.393 -0.106 RESID 109 (S): N 118.013 118.013 118.326 -0.313 RESID 109 (S): HA 4.851 4.851 4.816 0.035 RESID 109 (S): CA 54.562 54.562 55.412 -0.850 RESID 109 (S): CB 64.420 64.420 64.168 0.252 RESID 109 (S): H 8.974 8.974 8.708 0.266 RESID 110 (P): HA 4.643 4.643 4.462 0.181 RESID 110 (P): CA 55.902 55.902 61.842 -5.940 RESID 110 (P): CB 30.672 30.672 31.920 -1.248 RESID 111 (L): N 122.242 122.242 116.796 5.446 RESID 111 (L): HA 4.664 4.664 4.782 -0.118 RESID 111 (L): CA 53.193 53.193 54.117 -0.924 RESID 111 (L): CB 40.870 40.870 40.873 -0.003 RESID 111 (L): H 8.460 8.460 8.542 -0.082 RESID 112 (F): N 114.591 114.591 116.695 -2.104 RESID 112 (F): HA 4.976 4.976 5.027 -0.051 RESID 112 (F): CA 54.288 54.288 55.519 -1.231 RESID 112 (F): CB 40.596 40.596 40.894 -0.298 RESID 112 (F): H 6.530 6.530 6.893 -0.363 RESID 113 (D): N 120.637 120.637 119.457 1.180 RESID 113 (D): HA 4.982 4.982 4.904 0.078 RESID 113 (D): CA 52.919 52.919 53.837 -0.918 RESID 113 (D): CB 43.335 43.335 43.386 -0.051 RESID 113 (D): H 8.851 8.851 8.630 0.221 RESID 114 (L): N 122.704 122.704 121.098 1.606 RESID 114 (L): HA 4.831 4.831 4.882 -0.051 RESID 114 (L): CA 52.919 52.919 51.482 1.437 RESID 114 (L): CB 41.144 41.144 45.075 -3.931 RESID 114 (L): H 8.588 8.588 8.369 0.219 RESID 115 (P): HA 4.447 4.447 4.654 -0.207 RESID 115 (P): CA 63.598 63.598 62.724 0.874 RESID 115 (P): CB 31.560 31.560 30.889 0.671 RESID 116 (A): N 126.266 126.266 127.396 -1.130 RESID 116 (A): HA 4.224 4.224 4.367 -0.143 RESID 116 (A): CA 53.740 53.740 52.775 0.965 RESID 116 (A): CB 19.511 19.511 20.034 -0.523 RESID 116 (A): H 9.280 9.280 9.052 0.228 RESID 117 (S): N 108.944 108.944 110.038 -1.094 RESID 117 (S): HA 4.727 4.727 4.551 0.176 RESID 117 (S): CA 56.205 56.205 56.013 0.192 RESID 117 (S): CB 66.611 66.611 64.815 1.796 RESID 117 (S): H 7.564 7.564 7.294 0.270 RESID 118 (K): N 123.715 123.715 123.057 0.658 RESID 118 (K): HA 4.020 4.020 4.044 -0.024 RESID 118 (K): CA 59.217 59.217 59.268 -0.051 RESID 118 (K): CB 31.560 31.560 32.261 -0.701 RESID 118 (K): H 9.075 9.075 8.866 0.209 RESID 119 (E): N 119.273 119.273 120.251 -0.978 RESID 119 (E): HA 3.936 3.936 4.068 -0.132 RESID 119 (E): CA 60.586 60.586 59.765 0.821 RESID 119 (E): CB 28.821 28.821 29.745 -0.924 RESID 119 (E): H 8.670 8.670 7.861 0.809 RESID 120 (D): N 120.773 120.773 118.393 2.380 RESID 120 (D): HA 4.418 4.418 4.420 -0.002 RESID 120 (D): CA 57.300 57.300 56.511 0.789 RESID 120 (D): CB 41.418 41.418 40.400 1.018 RESID 120 (D): H 7.834 7.834 8.281 -0.447 RESID 121 (L): N 120.542 120.542 120.003 0.539 RESID 121 (L): HA 3.853 3.853 4.221 -0.368 RESID 121 (L): CA 58.943 58.943 57.400 1.543 RESID 121 (L): CB 41.418 41.418 42.499 -1.081 RESID 121 (L): H 7.891 7.891 7.811 0.079 RESID 122 (M): N 115.657 115.657 115.618 0.039 RESID 122 (M): HA 4.259 4.259 4.292 -0.033 RESID 122 (M): CA 56.753 56.753 55.714 1.039 RESID 122 (M): CB 29.917 29.917 30.956 -1.039 RESID 122 (M): H 8.551 8.551 8.647 -0.096 RESID 123 (Q): N 119.199 119.199 117.714 1.485 RESID 123 (Q): HA 4.080 4.080 4.196 -0.116 RESID 123 (Q): CA 59.217 59.217 57.791 1.426 RESID 123 (Q): CB 28.274 28.274 28.179 0.095 RESID 123 (Q): H 7.942 7.942 8.026 -0.084 RESID 124 (Q): N 118.714 118.714 116.940 1.774 RESID 124 (Q): HA 4.203 4.203 4.411 -0.208 RESID 124 (Q): CA 58.943 58.943 56.461 2.482 RESID 124 (Q): CB 29.095 29.095 30.084 -0.989 RESID 124 (Q): H 7.905 7.905 7.747 0.158 RESID 125 (L): N 122.726 122.726 121.754 0.972 RESID 125 (L): HA 3.659 3.659 4.100 -0.441 RESID 125 (L): CA 57.574 57.574 56.148 1.426 RESID 125 (L): CB 42.513 42.513 41.941 0.572 RESID 125 (L): H 9.034 9.034 8.526 0.508 RESID 126 (Q): N 114.405 114.405 115.902 -1.497 RESID 126 (Q): HA 3.841 3.841 4.184 -0.343 RESID 126 (Q): CA 58.396 58.396 57.081 1.315 RESID 126 (Q): CB 28.000 28.000 28.569 -0.569 RESID 126 (Q): H 7.437 7.437 8.198 -0.761 RESID 127 (V): N 115.174 115.174 116.718 -1.544 RESID 127 (V): HA 3.960 3.960 4.227 -0.267 RESID 127 (V): CA 64.146 64.146 63.389 0.758 RESID 127 (V): CB 33.203 33.203 33.365 -0.162 RESID 127 (V): H 7.056 7.056 7.871 -0.815 RESID 128 (Q): N 116.167 116.167 117.519 -1.352 RESID 128 (Q): HA 4.355 4.355 4.738 -0.383 RESID 128 (Q): CA 57.574 57.574 54.068 3.506 RESID 128 (Q): CB 30.738 30.738 27.094 3.644 RESID 128 (Q): H 8.323 8.323 8.308 0.015 RESID 129 (K): N 113.827 113.827 119.275 -5.448 RESID 129 (K): HA 3.646 3.646 3.952 -0.306 RESID 129 (K): CA 60.586 60.586 58.802 1.784 RESID 129 (K): CB 30.191 30.191 31.074 -0.883 RESID 129 (K): H 8.621 8.621 7.721 0.900 RESID 130 (A): N 120.394 120.394 120.955 -0.561 RESID 130 (A): HA 4.976 4.976 4.572 0.404 RESID 130 (A): CA 51.002 51.002 50.871 0.131 RESID 130 (A): CB 22.249 22.249 19.738 2.511 RESID 130 (A): H 7.891 7.891 7.519 0.372 RESID 131 (M): N 117.794 117.794 121.282 -3.488 RESID 131 (M): HA 4.578 4.578 4.976 -0.398 RESID 131 (M): CA 54.836 54.836 53.448 1.388 RESID 131 (M): CB 38.132 38.132 36.274 1.858 RESID 131 (M): H 8.715 8.715 8.963 -0.248 RESID 132 (L): N 123.183 123.183 121.017 2.166 RESID 132 (L): HA 4.171 4.171 4.368 -0.197 RESID 132 (L): CA 55.931 55.931 55.618 0.313 RESID 132 (L): CB 43.335 43.335 43.411 -0.076 RESID 132 (L): H 6.916 6.916 8.577 -1.661 RESID 133 (E): N 128.994 128.994 122.967 6.027 RESID 133 (E): HA 4.395 4.395 4.601 -0.206 RESID 133 (E): CA 57.026 57.026 57.499 -0.473 RESID 133 (E): CB 32.381 32.381 32.009 0.372 RESID 133 (E): H 9.586 9.586 9.116 0.470 RESID 134 (S): N 110.557 110.557 112.053 -1.496 RESID 134 (S): HA 4.768 4.768 4.980 -0.212 RESID 134 (S): CA 57.300 57.300 57.966 -0.666 RESID 134 (S): CB 65.241 65.241 67.009 -1.768 RESID 134 (S): H 7.782 7.782 7.684 0.098 RESID 135 (T): N 110.147 110.147 115.294 -5.147 RESID 135 (T): HA 5.054 5.054 5.346 -0.292 RESID 135 (T): CA 59.217 59.217 60.722 -1.505 RESID 135 (T): CB 72.909 72.909 71.131 1.778 RESID 135 (T): H 8.304 8.304 9.350 -1.046 RESID 136 (E): N 120.953 120.953 124.986 -4.033 RESID 136 (E): HA 4.524 4.524 5.094 -0.570 RESID 136 (E): CA 55.110 55.110 54.841 0.269 RESID 136 (E): CB 33.203 33.203 34.033 -0.830 RESID 136 (E): H 8.648 8.648 9.113 -0.465 RESID 137 (Y): N 126.389 126.389 122.102 4.287 RESID 137 (Y): HA 4.706 4.706 4.530 0.176 RESID 137 (Y): CA 57.848 57.848 56.980 0.868 RESID 137 (Y): CB 38.406 38.406 39.260 -0.854 RESID 137 (Y): H 8.889 8.889 8.729 0.160 RESID 138 (V): N 127.128 127.128 122.907 4.221 RESID 138 (V): HA 4.273 4.273 4.409 -0.136 RESID 138 (V): CA 60.586 60.586 58.988 1.598 RESID 138 (V): CB 32.655 32.655 31.885 0.770 RESID 138 (V): H 7.828 7.828 8.776 -0.948 RESID 139 (P): HA 4.410 4.410 4.368 0.042 RESID 139 (P): CA 63.872 63.872 63.766 0.106 RESID 139 (P): CB 32.107 32.107 30.895 1.212 RESID 140 (G): N 111.669 111.669 114.517 -2.848 RESID 140 (G): CA 46.073 46.073 44.938 1.135 RESID 140 (G): H 8.869 8.869 9.050 -0.181 RESID 141 (S): N 113.461 113.461 116.033 -2.572 RESID 141 (S): HA 4.854 4.854 4.584 0.270 RESID 141 (S): CA 57.300 57.300 56.057 1.243 RESID 141 (S): CB 65.789 65.789 64.986 0.804 RESID 141 (S): H 7.852 7.852 7.596 0.256 RESID 142 (T): N 117.213 117.213 117.555 -0.342 RESID 142 (T): HA 4.424 4.424 3.539 0.885 RESID 142 (T): CA 60.586 60.586 61.754 -1.168 RESID 142 (T): CB 66.884 66.884 66.847 0.037 RESID 142 (T): H 8.722 8.722 8.262 0.460 RESID 143 (S): N 114.963 114.963 118.028 -3.065 RESID 143 (S): HA 5.512 5.512 4.894 0.618 RESID 143 (S): CA 56.753 56.753 57.480 -0.727 RESID 143 (S): CB 66.337 66.337 66.755 -0.418 RESID 143 (S): H 7.856 7.856 8.012 -0.156 RESID 144 (M): N 123.663 123.663 120.497 3.166 RESID 144 (M): HA 4.811 4.811 4.929 -0.118 RESID 144 (M): CA 54.014 54.014 54.982 -0.968 RESID 144 (M): CB 37.036 37.036 37.417 -0.381 RESID 144 (M): H 9.000 9.000 8.241 0.759 RESID 145 (K): N 125.649 125.649 125.132 0.517 RESID 145 (K): HA 4.735 4.735 4.911 -0.176 RESID 145 (K): CA 54.288 54.288 54.065 0.223 RESID 145 (K): CB 34.846 34.846 35.268 -0.422 RESID 145 (K): H 8.782 8.782 9.203 -0.421 RESID 146 (G): N 111.190 111.190 111.944 -0.754 RESID 146 (G): CA 43.882 43.882 44.470 -0.588 RESID 146 (G): H 7.960 7.960 7.881 0.079 RESID 147 (I): N 119.909 119.909 123.647 -3.738 RESID 147 (I): HA 4.841 4.841 5.139 -0.298 RESID 147 (I): CA 58.396 58.396 59.166 -0.770 RESID 147 (I): CB 38.132 38.132 40.787 -2.655 RESID 147 (I): H 8.070 8.070 7.994 0.076 RESID 148 (I): N 129.024 129.024 127.540 1.484 RESID 148 (I): HA 4.521 4.521 4.644 -0.123 RESID 148 (I): CA 59.217 59.217 60.144 -0.927 RESID 148 (I): CB 41.965 41.965 41.263 0.702 RESID 148 (I): H 9.848 9.848 9.480 0.368 RESID 149 (R): N 128.476 128.476 127.879 0.597 RESID 149 (R): HA 5.242 5.242 5.255 -0.013 RESID 149 (R): CA 53.193 53.193 54.191 -0.997 RESID 149 (R): CB 31.286 31.286 31.766 -0.480 RESID 149 (R): H 8.847 8.847 9.333 -0.486 RESID 150 (V): N 117.388 117.388 121.626 -4.238 RESID 150 (V): HA 5.157 5.157 5.086 0.071 RESID 150 (V): CA 57.574 57.574 58.585 -1.011 RESID 150 (V): CB 34.024 34.024 34.779 -0.756 RESID 150 (V): H 8.866 8.866 9.038 -0.172 RESID 151 (L): N 121.468 121.468 123.889 -2.421 RESID 151 (L): HA 4.420 4.420 4.672 -0.252 RESID 151 (L): CA 54.288 54.288 53.420 0.868 RESID 151 (L): CB 44.430 44.430 44.100 0.330 RESID 151 (L): H 8.405 8.405 7.712 0.693 RESID 152 (N): N 127.400 127.400 123.547 3.853 RESID 152 (N): HA 4.682 4.682 4.753 -0.071 RESID 152 (N): CA 53.467 53.467 53.812 -0.346 RESID 152 (N): CB 35.941 35.941 38.353 -2.412 RESID 152 (N): H 9.019 9.019 8.643 0.376 RESID 153 (I): N 119.199 119.199 119.035 0.164 RESID 153 (I): HA 4.302 4.302 4.597 -0.295 RESID 153 (I): CA 61.408 61.408 60.908 0.500 RESID 153 (I): CB 39.227 39.227 39.291 -0.064 RESID 153 (I): H 7.922 7.922 7.832 0.090 RESID 154 (S): N 112.583 112.583 115.728 -3.145 RESID 154 (S): HA 4.535 4.535 4.709 -0.174 RESID 154 (S): CA 57.026 57.026 57.878 -0.852 RESID 154 (S): CB 65.515 65.515 65.605 -0.090 RESID 154 (S): H 7.393 7.393 7.670 -0.277 RESID 155 (F): N 123.790 123.790 123.074 0.716 RESID 155 (F): HA 4.422 4.422 4.427 -0.005 RESID 155 (F): CA 60.312 60.312 60.168 0.144 RESID 155 (F): CB 38.953 38.953 40.173 -1.220 RESID 155 (F): H 8.744 8.744 8.462 0.282 RESID 156 (E): N 119.425 119.425 120.531 -1.106 RESID 156 (E): HA 4.279 4.279 4.300 -0.021 RESID 156 (E): CA 56.479 56.479 55.240 1.239 RESID 156 (E): CB 29.917 29.917 27.934 1.983 RESID 156 (E): H 8.365 8.365 8.759 -0.394 RESID 157 (K): N 122.539 122.539 122.843 -0.304 RESID 157 (K): HA 4.912 4.912 5.080 -0.168 RESID 157 (K): CA 55.657 55.657 54.166 1.491 RESID 157 (K): CB 37.036 37.036 35.425 1.611 RESID 157 (K): H 8.172 8.172 7.788 0.384 RESID 158 (L): N 122.891 122.891 123.852 -0.961 RESID 158 (L): HA 4.380 4.380 4.616 -0.236 RESID 158 (L): CA 54.836 54.836 53.473 1.363 RESID 158 (L): CB 46.347 46.347 45.552 0.795 RESID 158 (L): H 8.542 8.542 8.729 -0.187 RESID 159 (V): N 123.985 123.985 124.923 -0.938 RESID 159 (V): HA 4.426 4.426 4.326 0.100 RESID 159 (V): CA 61.134 61.134 61.451 -0.317 RESID 159 (V): CB 33.477 33.477 31.710 1.767 RESID 159 (V): H 8.722 8.722 8.492 0.230 RESID 160 (Y): N 123.086 123.086 127.681 -4.595 RESID 160 (Y): HA 5.334 5.334 5.058 0.276 RESID 160 (Y): CA 55.383 55.383 57.027 -1.644 RESID 160 (Y): CB 42.239 42.239 41.092 1.147 RESID 160 (Y): H 9.036 9.036 8.973 0.063 RESID 161 (V): N 121.753 121.753 125.115 -3.362 RESID 161 (V): HA 4.394 4.394 4.544 -0.150 RESID 161 (V): CA 61.408 61.408 62.060 -0.652 RESID 161 (V): CB 32.929 32.929 31.860 1.069 RESID 161 (V): H 9.291 9.291 9.430 -0.139 RESID 162 (R): N 129.832 129.832 127.685 2.147 RESID 162 (R): HA 5.475 5.475 5.193 0.282 RESID 162 (R): CA 55.110 55.110 55.129 -0.019 RESID 162 (R): CB 31.286 31.286 33.551 -2.265 RESID 162 (R): H 8.857 8.857 9.211 -0.354 RESID 163 (M): N 125.116 125.116 121.361 3.755 RESID 163 (M): HA 5.978 5.978 5.489 0.489 RESID 163 (M): CA 53.193 53.193 53.135 0.058 RESID 163 (M): CB 38.406 38.406 36.384 2.022 RESID 163 (M): H 9.483 9.483 8.502 0.981 RESID 164 (S): N 112.107 112.107 113.281 -1.174 RESID 164 (S): HA 4.554 4.554 4.476 0.078 RESID 164 (S): CA 57.026 57.026 56.983 0.043 RESID 164 (S): CB 64.146 64.146 64.550 -0.404 RESID 164 (S): H 8.636 8.636 8.310 0.326 RESID 165 (L): N 128.731 128.731 125.600 3.131 RESID 165 (L): HA 4.874 4.874 4.763 0.111 RESID 165 (L): CA 54.288 54.288 54.121 0.167 RESID 165 (L): CB 42.513 42.513 42.159 0.354 RESID 165 (L): H 9.082 9.082 8.567 0.515 RESID 166 (D): N 121.872 121.872 120.133 1.739 RESID 166 (D): HA 4.750 4.750 4.668 0.082 RESID 166 (D): CA 52.097 52.097 53.071 -0.974 RESID 166 (D): CB 40.049 40.049 43.903 -3.854 RESID 166 (D): H 8.276 8.276 7.566 0.710 RESID 167 (D): N 118.123 118.123 118.958 -0.835 RESID 167 (D): HA 4.136 4.136 4.551 -0.415 RESID 167 (D): CA 56.205 56.205 55.473 0.732 RESID 167 (D): CB 38.679 38.679 40.789 -2.110 RESID 167 (D): H 8.908 8.908 8.576 0.332 RESID 168 (W): N 108.312 108.312 115.592 -7.280 RESID 168 (W): HA 3.802 3.802 4.316 -0.514 RESID 168 (W): CA 58.669 58.669 58.188 0.481 RESID 168 (W): CB 24.166 24.166 26.196 -2.030 RESID 168 (W): H 8.260 8.260 7.945 0.315 RESID 169 (Q): N 123.579 123.579 116.444 7.135 RESID 169 (Q): HA 4.101 4.101 4.284 -0.183 RESID 169 (Q): CA 59.491 59.491 57.848 1.643 RESID 169 (Q): CB 28.548 28.548 29.290 -0.742 RESID 169 (Q): H 7.656 7.656 8.831 -1.175 RESID 170 (T): N 113.203 113.203 112.592 0.611 RESID 170 (T): HA 4.487 4.487 4.334 0.153 RESID 170 (T): CA 60.860 60.860 60.464 0.396 RESID 170 (T): CB 72.909 72.909 70.606 2.303 RESID 170 (T): H 9.892 9.892 7.601 2.291 RESID 171 (H): N 113.176 113.176 119.725 -6.549 RESID 171 (H): HA 5.393 5.393 5.237 0.156 RESID 171 (H): CA 55.383 55.383 54.690 0.693 RESID 171 (H): CB 33.203 33.203 31.135 2.068 RESID 171 (H): H 7.870 7.870 8.040 -0.170 RESID 172 (Y): N 118.397 118.397 120.305 -1.908 RESID 172 (Y): HA 4.750 4.750 4.504 0.246 RESID 172 (Y): CA 57.300 57.300 56.297 1.003 RESID 172 (Y): CB 41.692 41.692 38.120 3.572 RESID 172 (Y): H 9.040 9.040 8.793 0.247 RESID 173 (D): N 124.367 124.367 119.664 4.703 RESID 173 (D): HA 5.653 5.653 4.592 1.061 RESID 173 (D): CA 53.467 53.467 55.062 -1.595 RESID 173 (D): CB 41.965 41.965 39.009 2.956 RESID 173 (D): H 8.454 8.454 8.504 -0.050 RESID 174 (I): N 125.740 125.740 121.576 4.164 RESID 174 (I): HA 4.227 4.227 4.181 0.046 RESID 174 (I): CA 60.586 60.586 60.562 0.024 RESID 174 (I): CB 41.144 41.144 39.317 1.827 RESID 174 (I): H 9.567 9.567 8.798 0.769 RESID 175 (L): N 129.668 129.668 129.979 -0.311 RESID 175 (L): HA 4.195 4.195 4.365 -0.170 RESID 175 (L): CA 55.110 55.110 53.877 1.233 RESID 175 (L): CB 42.239 42.239 42.676 -0.437 RESID 175 (L): H 8.662 8.662 8.548 0.114 RESID 176 (A): N 132.270 132.270 130.585 1.685 RESID 176 (A): HA 4.711 4.711 4.456 0.255 RESID 176 (A): CA 51.550 51.550 51.804 -0.254 RESID 176 (A): CB 19.785 19.785 20.284 -0.499 RESID 176 (A): H 8.921 8.921 8.668 0.253 RESID 177 (E): N 120.299 120.299 122.453 -2.154 RESID 177 (E): HA 4.754 4.754 4.417 0.337 RESID 177 (E): CA 54.836 54.836 54.744 0.092 RESID 177 (E): CB 32.655 32.655 29.804 2.851 RESID 177 (E): H 9.131 9.131 8.849 0.282 RESID 178 (Y): N 127.129 127.129 127.323 -0.194 RESID 178 (Y): HA 3.272 3.272 3.344 -0.072 RESID 178 (Y): CA 58.396 58.396 57.501 0.895 RESID 178 (Y): CB 38.132 38.132 38.170 -0.038 RESID 178 (Y): H 9.078 9.078 8.405 0.673 RESID 179 (V): N 132.469 132.469 130.084 2.385 RESID 179 (V): HA 3.935 3.935 4.041 -0.106 RESID 179 (V): CA 59.765 59.765 59.597 0.168 RESID 179 (V): CB 31.012 31.012 31.912 -0.900 RESID 179 (V): H 7.741 7.741 8.269 -0.528 RESID 180 (P): HA 3.996 3.996 3.962 0.034 RESID 180 (P): CA 63.598 63.598 63.658 -0.060 RESID 180 (P): CB 32.107 32.107 30.930 1.177 RESID 181 (N): N 115.296 115.296 118.924 -3.628 RESID 181 (N): HA 4.488 4.488 4.382 0.106 RESID 181 (N): CA 54.562 54.562 54.454 0.108 RESID 181 (N): CB 37.584 37.584 37.320 0.264 RESID 181 (N): H 8.698 8.698 8.308 0.390 RESID 182 (S): N 112.170 112.170 111.993 0.177 RESID 182 (S): HA 4.150 4.150 4.373 -0.223 RESID 182 (S): CA 59.491 59.491 59.363 0.128 RESID 182 (S): CB 63.872 63.872 64.174 -0.302 RESID 182 (S): H 7.754 7.754 7.778 -0.024 RESID 183 (C): N 124.382 124.382 122.286 2.096 RESID 183 (C): HA 5.252 5.252 4.924 0.328 RESID 183 (C): CA 59.217 59.217 58.907 0.309 RESID 183 (C): CB 28.548 28.548 29.108 -0.560 RESID 183 (C): H 8.115 8.115 7.642 0.473 RESID 184 (D): N 130.284 130.284 125.034 5.250 RESID 184 (D): HA 4.894 4.894 4.866 0.028 RESID 184 (D): CA 52.371 52.371 53.145 -0.774 RESID 184 (D): CB 40.322 40.322 41.532 -1.210 RESID 184 (D): H 8.748 8.748 8.594 0.154 RESID 185 (G): N 113.783 113.783 110.647 3.136 RESID 185 (G): CA 45.799 45.799 46.532 -0.733 RESID 185 (G): H 8.727 8.727 8.663 0.064 RESID 186 (E): N 120.957 120.957 120.465 0.492 RESID 186 (E): HA 4.417 4.417 4.491 -0.074 RESID 186 (E): CA 58.122 58.122 57.986 0.136 RESID 186 (E): CB 31.834 31.834 31.551 0.283 RESID 186 (E): H 8.075 8.075 8.148 -0.073 RESID 187 (T): N 111.439 111.439 108.057 3.382 RESID 187 (T): HA 5.408 5.408 5.021 0.387 RESID 187 (T): CA 59.765 59.765 59.565 0.200 RESID 187 (T): CB 74.004 74.004 72.278 1.726 RESID 187 (T): H 8.859 8.859 7.496 1.363 RESID 188 (D): N 117.200 117.200 120.950 -3.750 RESID 188 (D): HA 4.929 4.929 5.186 -0.257 RESID 188 (D): CA 53.740 53.740 53.540 0.200 RESID 188 (D): CB 47.442 47.442 45.303 2.139 RESID 188 (D): H 8.265 8.265 8.983 -0.718 RESID 189 (Q): N 114.492 114.492 118.029 -3.537 RESID 189 (Q): HA 5.647 5.647 5.546 0.101 RESID 189 (Q): CA 54.288 54.288 54.782 -0.494 RESID 189 (Q): CB 32.381 32.381 32.174 0.207 RESID 189 (Q): H 8.130 8.130 8.390 -0.260 RESID 190 (F): N 118.210 118.210 123.444 -5.234 RESID 190 (F): HA 5.087 5.087 5.438 -0.351 RESID 190 (F): CA 55.931 55.931 55.665 0.266 RESID 190 (F): CB 44.156 44.156 43.332 0.824 RESID 190 (F): H 9.135 9.135 9.638 -0.503 RESID 191 (S): N 117.213 117.213 114.390 2.823 RESID 191 (S): HA 5.711 5.711 5.855 -0.144 RESID 191 (S): CA 56.205 56.205 56.904 -0.699 RESID 191 (S): CB 67.158 67.158 66.790 0.368 RESID 191 (S): H 10.154 10.154 9.198 0.956 RESID 192 (F): N 116.627 116.627 117.090 -0.463 RESID 192 (F): HA 5.079 5.079 5.033 0.046 RESID 192 (F): CA 56.205 56.205 56.249 -0.044 RESID 192 (F): CB 41.418 41.418 41.468 -0.049 RESID 192 (F): H 8.370 8.370 8.739 -0.369 RESID 193 (K): N 120.052 120.052 122.729 -2.677 RESID 193 (K): HA 4.993 4.993 4.673 0.320 RESID 193 (K): CA 54.836 54.836 54.264 0.572 RESID 193 (K): CB 36.215 36.215 34.858 1.357 RESID 193 (K): H 8.258 8.258 8.300 -0.042 RESID 194 (I): N 122.112 122.112 125.462 -3.350 RESID 194 (I): HA 4.297 4.297 4.724 -0.427 RESID 194 (I): CA 60.312 60.312 59.242 1.070 RESID 194 (I): CB 42.787 42.787 41.586 1.201 RESID 194 (I): H 8.506 8.506 8.436 0.070 RESID 195 (S): N 120.869 120.869 115.873 4.996 RESID 195 (S): HA 5.037 5.037 4.438 0.599 RESID 195 (S): CA 57.026 57.026 58.229 -1.203 RESID 195 (S): CB 65.241 65.241 63.879 1.362 RESID 195 (S): H 8.476 8.476 8.278 0.198 RESID 196 (L): N 124.651 124.651 117.596 7.055 RESID 196 (L): HA 4.727 4.727 4.268 0.459 RESID 196 (L): CA 54.014 54.014 55.657 -1.643 RESID 196 (L): CB 43.608 43.608 42.123 1.485 RESID 196 (L): H 8.235 8.235 8.248 -0.013 RESID 197 (V): N 118.330 118.330 111.025 7.305 RESID 197 (V): HA 4.678 4.678 4.710 -0.032 RESID 197 (V): CA 58.396 58.396 57.774 0.622 RESID 197 (V): CB 32.107 32.107 33.699 -1.592 RESID 197 (V): H 8.085 8.085 7.847 0.238 RESID 198 (P): HA 4.574 4.574 4.466 0.108 RESID 198 (P): CA 62.503 62.503 65.796 -3.292 RESID 198 (P): CB 32.381 32.381 29.478 2.903 RESID 199 (P): HA 4.463 4.463 4.247 0.216 RESID 199 (P): CA 63.872 63.872 64.406 -0.534 RESID 199 (P): CB 33.203 33.203 31.430 1.774 RESID 200 (Y): N 123.827 123.827 115.947 7.880 RESID 200 (Y): HA 4.307 4.307 4.673 -0.366 RESID 200 (Y): CA 58.669 58.669 58.654 0.015 RESID 200 (Y): CB 38.406 38.406 39.853 -1.447 RESID 200 (Y): H 8.639 8.639 7.793 0.846 RESID 201 (Q): N 119.372 119.372 118.894 0.478 RESID 201 (Q): HA 3.944 3.944 4.561 -0.617 RESID 201 (Q): CA 54.836 54.836 55.318 -0.482 RESID 201 (Q): CB 28.000 28.000 31.172 -3.172 RESID 201 (Q): H 7.122 7.122 7.492 -0.370 RESID 202 (K): N 123.738 123.738 125.394 -1.656 RESID 202 (K): HA 4.135 4.135 4.468 -0.333 RESID 202 (K): CA 55.110 55.110 55.736 -0.626 RESID 202 (K): CB 34.298 34.298 32.216 2.082 RESID 202 (K): H 7.218 7.218 8.626 -1.408 RESID 203 (D): N 122.644 122.644 119.953 2.691 RESID 203 (D): HA 4.422 4.422 4.695 -0.273 RESID 203 (D): CA 56.205 56.205 54.880 1.325 RESID 203 (D): CB 41.692 41.692 42.331 -0.639 RESID 203 (D): H 8.812 8.812 8.642 0.170 RESID 204 (G): N 114.956 114.956 107.345 7.611 RESID 204 (G): CA 45.525 45.525 45.796 -0.271 RESID 204 (G): H 9.092 9.092 7.731 1.361 RESID 205 (S): N 117.200 117.200 120.435 -3.235 RESID 205 (S): HA 4.463 4.463 4.228 0.235 RESID 205 (S): CA 59.765 59.765 60.264 -0.499 RESID 205 (S): CB 64.146 64.146 63.515 0.631 RESID 205 (S): H 7.865 7.865 8.565 -0.700 RESID 206 (K): N 122.239 122.239 119.375 2.864 RESID 206 (K): HA 5.315 5.315 4.129 1.186 RESID 206 (K): CA 55.110 55.110 56.731 -1.621 RESID 206 (K): CB 35.393 35.393 30.761 4.632 RESID 206 (K): H 8.603 8.603 8.200 0.403 RESID 207 (V): N 121.460 121.460 120.796 0.664 RESID 207 (V): HA 4.541 4.541 4.274 0.267 RESID 207 (V): CA 60.586 60.586 60.361 0.225 RESID 207 (V): CB 35.120 35.120 35.952 -0.832 RESID 207 (V): H 8.955 8.955 8.179 0.776 RESID 208 (E): N 124.434 124.434 129.553 -5.119 RESID 208 (E): HA 5.900 5.900 5.081 0.819 RESID 208 (E): CA 54.288 54.288 54.770 -0.482 RESID 208 (E): CB 35.120 35.120 30.289 4.831 RESID 208 (E): H 8.220 8.220 8.615 -0.395 RESID 209 (F): N 115.263 115.263 122.013 -6.750 RESID 209 (F): HA 6.474 6.474 6.039 0.435 RESID 209 (F): CA 56.205 56.205 55.596 0.609 RESID 209 (F): CB 42.513 42.513 42.901 -0.388 RESID 209 (F): H 9.581 9.581 8.044 1.537 RESID 210 (C): N 115.055 115.055 116.171 -1.116 RESID 210 (C): HA 5.133 5.133 5.155 -0.022 RESID 210 (C): CA 55.931 55.931 56.735 -0.804 RESID 210 (C): CB 30.738 30.738 32.318 -1.580 RESID 210 (C): H 9.632 9.632 9.448 0.184 RESID 211 (I): N 120.292 120.292 120.737 -0.445 RESID 211 (I): HA 4.826 4.826 5.016 -0.190 RESID 211 (I): CA 60.860 60.860 60.474 0.386 RESID 211 (I): CB 41.418 41.418 39.788 1.630 RESID 211 (I): H 9.042 9.042 9.395 -0.353 RESID 212 (R): N 128.279 128.279 127.865 0.414 RESID 212 (R): HA 4.210 4.210 3.962 0.248 RESID 212 (R): CA 54.562 54.562 54.340 0.222 RESID 212 (R): CB 32.929 32.929 30.789 2.140 RESID 212 (R): H 9.115 9.115 9.153 -0.038 RESID 213 (Y): N 129.561 129.561 130.600 -1.039 RESID 213 (Y): HA 5.469 5.469 5.464 0.005 RESID 213 (Y): CA 52.645 52.645 54.679 -2.034 RESID 213 (Y): CB 39.501 39.501 39.127 0.374 RESID 213 (Y): H 9.255 9.255 9.191 0.064 RESID 214 (E): N 127.490 127.490 129.301 -1.811 RESID 214 (E): HA 4.528 4.528 4.341 0.187 RESID 214 (E): CA 55.931 55.931 55.902 0.029 RESID 214 (E): CB 30.738 30.738 30.819 -0.081 RESID 214 (E): H 9.442 9.442 8.485 0.957 RESID 215 (T): N 112.986 112.986 116.001 -3.015 RESID 215 (T): HA 5.064 5.064 5.144 -0.080 RESID 215 (T): CA 59.765 59.765 59.092 0.673 RESID 215 (T): CB 73.183 73.183 71.597 1.586 RESID 215 (T): H 7.566 7.566 8.505 -0.939 RESID 216 (S): N 113.374 113.374 116.555 -3.181 RESID 216 (S): HA 4.360 4.360 4.385 -0.025 RESID 216 (S): CA 60.039 60.039 59.894 0.145 RESID 216 (S): CB 62.777 62.777 62.923 -0.146 RESID 216 (S): H 8.069 8.069 8.643 -0.574 RESID 217 (V): N 112.866 112.866 117.476 -4.610 RESID 217 (V): HA 4.534 4.534 4.600 -0.066 RESID 217 (V): CA 60.586 60.586 60.279 0.307 RESID 217 (V): CB 31.286 31.286 31.566 -0.280 RESID 217 (V): H 7.965 7.965 7.366 0.599 RESID 218 (G): N 109.366 109.366 108.200 1.166 RESID 218 (G): CA 44.430 44.430 44.121 0.309 RESID 218 (G): H 6.900 6.900 7.283 -0.383 RESID 219 (T): N 119.025 119.025 117.943 1.082 RESID 219 (T): HA 4.779 4.779 4.758 0.021 RESID 219 (T): CA 61.682 61.682 62.821 -1.139 RESID 219 (T): CB 69.897 69.897 69.240 0.657 RESID 219 (T): H 8.128 8.128 7.996 0.132 RESID 220 (F): N 127.441 127.441 127.997 -0.556 RESID 220 (F): HA 4.859 4.859 4.833 0.026 RESID 220 (F): CA 56.753 56.753 57.228 -0.475 RESID 220 (F): CB 41.418 41.418 40.982 0.436 RESID 220 (F): H 9.157 9.157 9.222 -0.065 RESID 221 (W): N 123.708 123.708 124.905 -1.197 RESID 221 (W): HA 5.606 5.606 5.519 0.087 RESID 221 (W): CA 55.931 55.931 56.022 -0.091 RESID 221 (W): CB 31.012 31.012 31.453 -0.441 RESID 221 (W): H 9.078 9.078 8.776 0.302 RESID 222 (S): N 118.923 118.923 119.122 -0.199 RESID 222 (S): HA 5.132 5.132 4.626 0.506 RESID 222 (S): CA 57.026 57.026 58.255 -1.229 RESID 222 (S): CB 64.968 64.968 63.490 1.478 RESID 222 (S): H 9.642 9.642 8.910 0.732 RESID 223 (N): N 124.936 124.936 118.218 6.718 RESID 223 (N): HA 4.670 4.670 4.493 0.177 RESID 223 (N): CA 51.550 51.550 53.377 -1.827 RESID 223 (N): CB 37.858 37.858 37.628 0.230 RESID 223 (N): H 9.004 9.004 8.152 0.852 RESID 224 (N): HA 4.190 4.190 4.250 -0.060 RESID 224 (N): CA 52.371 52.371 55.675 -3.304 RESID 224 (N): CB 35.667 35.667 37.528 -1.861 RESID 225 (N): N 115.920 115.920 119.006 -3.086 RESID 225 (N): HA 4.327 4.327 4.651 -0.324 RESID 225 (N): CA 54.288 54.288 53.426 0.862 RESID 225 (N): CB 37.310 37.310 39.136 -1.826 RESID 225 (N): H 8.768 8.768 8.327 0.441 RESID 226 (G): N 104.550 104.550 114.701 -10.151 RESID 226 (G): CA 45.251 45.251 45.521 -0.270 RESID 226 (G): H 7.444 7.444 8.604 -1.160 RESID 227 (T): N 111.964 111.964 118.728 -6.764 RESID 227 (T): HA 4.298 4.298 4.530 -0.232 RESID 227 (T): CA 61.682 61.682 61.043 0.639 RESID 227 (T): CB 70.444 70.444 70.418 0.026 RESID 227 (T): H 7.176 7.176 7.928 -0.752 RESID 228 (N): HA 4.015 4.015 4.935 -0.920 RESID 228 (N): CA 55.110 55.110 53.783 1.327 RESID 228 (N): CB 38.406 38.406 40.569 -2.163 RESID 229 (Y): N 119.605 119.605 119.455 0.150 RESID 229 (Y): HA 3.896 3.896 4.195 -0.299 RESID 229 (Y): CA 58.669 58.669 56.175 2.494 RESID 229 (Y): CB 37.036 37.036 37.789 -0.753 RESID 229 (Y): H 8.355 8.355 7.660 0.695 RESID 230 (T): N 118.972 118.972 119.504 -0.532 RESID 230 (T): HA 5.558 5.558 4.987 0.571 RESID 230 (T): CA 62.503 62.503 62.503 -0.000 RESID 230 (T): CB 70.444 70.444 70.162 0.283 RESID 230 (T): H 8.069 8.069 8.463 -0.394 RESID 231 (L): N 125.108 125.108 124.102 1.006 RESID 231 (L): HA 5.262 5.262 5.219 0.043 RESID 231 (L): CA 53.193 53.193 53.648 -0.455 RESID 231 (L): CB 46.347 46.347 45.225 1.122 RESID 231 (L): H 9.366 9.366 8.373 0.993 RESID 232 (V): N 118.868 118.868 120.462 -1.594 RESID 232 (V): HA 4.981 4.981 4.435 0.546 RESID 232 (V): CA 59.491 59.491 59.546 -0.055 RESID 232 (V): CB 35.120 35.120 33.146 1.974 RESID 232 (V): H 9.057 9.057 8.217 0.840 RESID 233 (C): N 127.646 127.646 129.046 -1.400 RESID 233 (C): HA 5.037 5.037 4.262 0.775 RESID 233 (C): CA 58.122 58.122 61.006 -2.884 RESID 233 (C): CB 27.452 27.452 26.307 1.145 RESID 233 (C): H 8.975 8.975 8.741 0.234 RESID 234 (Q): N 127.581 127.581 122.782 4.799 RESID 234 (Q): HA 5.188 5.188 4.463 0.725 RESID 234 (Q): CA 54.014 54.014 54.062 -0.048 RESID 234 (Q): CB 32.655 32.655 31.541 1.114 RESID 234 (Q): H 9.224 9.224 7.830 1.394 RESID 235 (K): N 124.479 124.479 124.547 -0.068 RESID 235 (K): HA 4.030 4.030 4.558 -0.528 RESID 235 (K): CA 56.753 56.753 55.964 0.789 RESID 235 (K): CB 33.203 33.203 33.586 -0.383 RESID 235 (K): H 8.909 8.909 8.391 0.518 RESID 236 (K): N 127.561 127.561 124.920 2.641 RESID 236 (K): HA 4.066 4.066 4.049 0.017 RESID 236 (K): CA 56.752 56.752 58.450 -1.698 RESID 236 (K): CB 33.395 33.395 32.400 0.995 RESID 236 (K): H 8.419 8.419 8.471 -0.052 N HA C CA CB H RESID 102 (Q): 3.634 -0.310 ----- 1.568 -1.092 0.110 RESID 103 (T): 3.543 -0.134 ----- 0.923 0.413 -0.215 RESID 104 (E): 2.903 -0.056 ----- -0.210 2.264 -0.409 RESID 105 (E): 3.999 0.035 ----- 1.866 -0.143 0.855 RESID 106 (Y): 0.842 0.872 ----- -1.903 4.452 -0.015 RESID 107 (V): 1.334 0.359 ----- 0.833 -0.359 1.512 RESID 108 (L): 0.926 -0.199 ----- 0.213 -1.560 -0.106 RESID 109 (S): -0.313 0.035 ----- -0.850 0.252 0.266 RESID 110 (P): ----- 0.181 ----- -5.940 -1.248 ----- RESID 111 (L): 5.446 -0.118 ----- -0.924 -0.003 -0.082 RESID 112 (F): -2.104 -0.051 ----- -1.231 -0.298 -0.363 RESID 113 (D): 1.180 0.078 ----- -0.918 -0.051 0.221 RESID 114 (L): 1.606 -0.051 ----- 1.437 -3.931 0.219 RESID 115 (P): ----- -0.207 ----- 0.874 0.671 ----- RESID 116 (A): -1.130 -0.143 ----- 0.965 -0.523 0.228 RESID 117 (S): -1.094 0.176 ----- 0.192 1.796 0.270 RESID 118 (K): 0.658 -0.024 ----- -0.051 -0.701 0.209 RESID 119 (E): -0.978 -0.132 ----- 0.821 -0.924 0.809 RESID 120 (D): 2.380 -0.002 ----- 0.789 1.018 -0.447 RESID 121 (L): 0.539 -0.368 ----- 1.543 -1.081 0.079 RESID 122 (M): 0.039 -0.033 ----- 1.039 -1.039 -0.096 RESID 123 (Q): 1.485 -0.116 ----- 1.426 0.095 -0.084 RESID 124 (Q): 1.774 -0.208 ----- 2.482 -0.989 0.158 RESID 125 (L): 0.972 -0.441 ----- 1.426 0.572 0.508 RESID 126 (Q): -1.497 -0.343 ----- 1.315 -0.569 -0.761 RESID 127 (V): -1.544 -0.267 ----- 0.758 -0.162 -0.815 RESID 128 (Q): -1.352 -0.383 ----- 3.506 3.644 0.015 RESID 129 (K): -5.448 -0.306 ----- 1.784 -0.883 0.900 RESID 130 (A): -0.561 0.404 ----- 0.131 2.511 0.372 RESID 131 (M): -3.488 -0.398 ----- 1.388 1.858 -0.248 RESID 132 (L): 2.166 -0.197 ----- 0.313 -0.076 -1.661 RESID 133 (E): 6.027 -0.206 ----- -0.473 0.372 0.470 RESID 134 (S): -1.496 -0.212 ----- -0.666 -1.768 0.098 RESID 135 (T): -5.147 -0.292 ----- -1.505 1.778 -1.046 RESID 136 (E): -4.033 -0.570 ----- 0.269 -0.830 -0.465 RESID 137 (Y): 4.287 0.176 ----- 0.868 -0.854 0.160 RESID 138 (V): 4.221 -0.136 ----- 1.598 0.770 -0.948 RESID 139 (P): ----- 0.042 ----- 0.106 1.212 ----- RESID 140 (G): -2.848 ----- ----- 1.135 ----- -0.181 RESID 141 (S): -2.572 0.270 ----- 1.243 0.804 0.256 RESID 142 (T): -0.342 0.885 ----- -1.168 0.037 0.460 RESID 143 (S): -3.065 0.618 ----- -0.727 -0.418 -0.156 RESID 144 (M): 3.166 -0.118 ----- -0.968 -0.381 0.759 RESID 145 (K): 0.517 -0.176 ----- 0.223 -0.422 -0.421 RESID 146 (G): -0.754 ----- ----- -0.588 ----- 0.079 RESID 147 (I): -3.738 -0.298 ----- -0.770 -2.655 0.076 RESID 148 (I): 1.484 -0.123 ----- -0.927 0.702 0.368 RESID 149 (R): 0.597 -0.013 ----- -0.997 -0.480 -0.486 RESID 150 (V): -4.238 0.071 ----- -1.011 -0.756 -0.172 RESID 151 (L): -2.421 -0.252 ----- 0.868 0.330 0.693 RESID 152 (N): 3.853 -0.071 ----- -0.346 -2.412 0.376 RESID 153 (I): 0.164 -0.295 ----- 0.500 -0.064 0.090 RESID 154 (S): -3.145 -0.174 ----- -0.852 -0.090 -0.277 RESID 155 (F): 0.716 -0.005 ----- 0.144 -1.220 0.282 RESID 156 (E): -1.106 -0.021 ----- 1.239 1.983 -0.394 RESID 157 (K): -0.304 -0.168 ----- 1.491 1.611 0.384 RESID 158 (L): -0.961 -0.236 ----- 1.363 0.795 -0.187 RESID 159 (V): -0.938 0.100 ----- -0.317 1.767 0.230 RESID 160 (Y): -4.595 0.276 ----- -1.644 1.147 0.063 RESID 161 (V): -3.362 -0.150 ----- -0.652 1.069 -0.139 RESID 162 (R): 2.147 0.282 ----- -0.019 -2.265 -0.354 RESID 163 (M): 3.755 0.489 ----- 0.058 2.022 0.981 RESID 164 (S): -1.174 0.078 ----- 0.043 -0.404 0.326 RESID 165 (L): 3.131 0.111 ----- 0.167 0.354 0.515 RESID 166 (D): 1.739 0.082 ----- -0.974 -3.854 0.710 RESID 167 (D): -0.835 -0.415 ----- 0.732 -2.110 0.332 RESID 168 (W): -7.280 -0.514 ----- 0.481 -2.030 0.315 RESID 169 (Q): 7.135 -0.183 ----- 1.643 -0.742 -1.175 RESID 170 (T): 0.611 0.153 ----- 0.396 2.303 2.291 RESID 171 (H): -6.549 0.156 ----- 0.693 2.068 -0.170 RESID 172 (Y): -1.908 0.246 ----- 1.003 3.572 0.247 RESID 173 (D): 4.703 1.061 ----- -1.595 2.956 -0.050 RESID 174 (I): 4.164 0.046 ----- 0.024 1.827 0.769 RESID 175 (L): -0.311 -0.170 ----- 1.233 -0.437 0.114 RESID 176 (A): 1.685 0.255 ----- -0.254 -0.499 0.253 RESID 177 (E): -2.154 0.337 ----- 0.092 2.851 0.282 RESID 178 (Y): -0.194 -0.072 ----- 0.895 -0.038 0.673 RESID 179 (V): 2.385 -0.106 ----- 0.168 -0.900 -0.528 RESID 180 (P): ----- 0.034 ----- -0.060 1.177 ----- RESID 181 (N): -3.628 0.106 ----- 0.108 0.264 0.390 RESID 182 (S): 0.177 -0.223 ----- 0.128 -0.302 -0.024 RESID 183 (C): 2.096 0.328 ----- 0.309 -0.560 0.473 RESID 184 (D): 5.250 0.028 ----- -0.774 -1.210 0.154 RESID 185 (G): 3.136 ----- ----- -0.733 ----- 0.064 RESID 186 (E): 0.492 -0.074 ----- 0.136 0.283 -0.073 RESID 187 (T): 3.382 0.387 ----- 0.200 1.726 1.363 RESID 188 (D): -3.750 -0.257 ----- 0.200 2.139 -0.718 RESID 189 (Q): -3.537 0.101 ----- -0.494 0.207 -0.260 RESID 190 (F): -5.234 -0.351 ----- 0.266 0.824 -0.503 RESID 191 (S): 2.823 -0.144 ----- -0.699 0.368 0.956 RESID 192 (F): -0.463 0.046 ----- -0.044 -0.049 -0.369 RESID 193 (K): -2.677 0.320 ----- 0.572 1.357 -0.042 RESID 194 (I): -3.350 -0.427 ----- 1.070 1.201 0.070 RESID 195 (S): 4.996 0.599 ----- -1.203 1.362 0.198 RESID 196 (L): 7.055 0.459 ----- -1.643 1.485 -0.013 RESID 197 (V): 7.305 -0.032 ----- 0.622 -1.592 0.238 RESID 198 (P): ----- 0.108 ----- -3.292 2.903 ----- RESID 199 (P): ----- 0.216 ----- -0.534 1.774 ----- RESID 200 (Y): 7.880 -0.366 ----- 0.015 -1.447 0.846 RESID 201 (Q): 0.478 -0.617 ----- -0.482 -3.172 -0.370 RESID 202 (K): -1.656 -0.333 ----- -0.626 2.082 -1.408 RESID 203 (D): 2.691 -0.273 ----- 1.325 -0.639 0.170 RESID 204 (G): 7.611 ----- ----- -0.271 ----- 1.361 RESID 205 (S): -3.235 0.235 ----- -0.499 0.631 -0.700 RESID 206 (K): 2.864 1.186 ----- -1.621 4.632 0.403 RESID 207 (V): 0.664 0.267 ----- 0.225 -0.832 0.776 RESID 208 (E): -5.119 0.819 ----- -0.482 4.831 -0.395 RESID 209 (F): -6.750 0.435 ----- 0.609 -0.388 1.537 RESID 210 (C): -1.116 -0.022 ----- -0.804 -1.580 0.184 RESID 211 (I): -0.445 -0.190 ----- 0.386 1.630 -0.353 RESID 212 (R): 0.414 0.248 ----- 0.222 2.140 -0.038 RESID 213 (Y): -1.039 0.005 ----- -2.034 0.374 0.064 RESID 214 (E): -1.811 0.187 ----- 0.029 -0.081 0.957 RESID 215 (T): -3.015 -0.080 ----- 0.673 1.586 -0.939 RESID 216 (S): -3.181 -0.025 ----- 0.145 -0.146 -0.574 RESID 217 (V): -4.610 -0.066 ----- 0.307 -0.280 0.599 RESID 218 (G): 1.166 ----- ----- 0.309 ----- -0.383 RESID 219 (T): 1.082 0.021 ----- -1.139 0.657 0.132 RESID 220 (F): -0.556 0.026 ----- -0.475 0.436 -0.065 RESID 221 (W): -1.197 0.087 ----- -0.091 -0.441 0.302 RESID 222 (S): -0.199 0.506 ----- -1.229 1.478 0.732 RESID 223 (N): 6.718 0.177 ----- -1.827 0.230 0.852 RESID 224 (N): ----- -0.060 ----- -3.304 -1.861 ----- RESID 225 (N): -3.086 -0.324 ----- 0.862 -1.826 0.441 RESID 226 (G): -10.151 ----- ----- -0.270 ----- -1.160 RESID 227 (T): -6.764 -0.232 ----- 0.639 0.026 -0.752 RESID 228 (N): ----- -0.920 ----- 1.327 -2.163 ----- RESID 229 (Y): 0.150 -0.299 ----- 2.494 -0.753 0.695 RESID 230 (T): -0.532 0.571 ----- -0.000 0.283 -0.394 RESID 231 (L): 1.006 0.043 ----- -0.455 1.122 0.993 RESID 232 (V): -1.594 0.546 ----- -0.055 1.974 0.840 RESID 233 (C): -1.400 0.775 ----- -2.884 1.145 0.234 RESID 234 (Q): 4.799 0.725 ----- -0.048 1.114 1.394 RESID 235 (K): -0.068 -0.528 ----- 0.789 -0.383 0.518 RESID 236 (K): 2.641 0.017 ----- -1.698 0.995 -0.052 DATA CS_STAT_INFO N RMS: 3.366 ppm Count: 127 Average Difference: -0.029 +/- 3.379 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 130 Average Difference: -0.015 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 136 Average Difference: -0.025 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.606 ppm Count: 130 Average Difference: -0.254 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 127 Average Difference: -0.120 +/- 0.612 ppm