For BMRB entry 25160: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 122.788 1.030 RESID 181 (L): HA 4.556 4.556 4.868 -0.312 RESID 181 (L): CA 54.450 54.450 53.644 0.806 RESID 181 (L): CB 41.878 41.878 42.136 -0.258 RESID 181 (L): H 8.061 8.061 8.243 -0.182 RESID 182 (P): HA 4.314 4.314 4.392 -0.078 RESID 182 (P): C 175.737 175.737 176.782 -1.045 RESID 182 (P): CA 63.022 63.022 63.762 -0.740 RESID 182 (P): CB 32.040 32.040 32.337 -0.297 RESID 183 (S): N 115.771 115.771 113.810 1.961 RESID 183 (S): HA 4.518 4.518 4.661 -0.143 RESID 183 (S): C 171.762 171.762 172.922 -1.160 RESID 183 (S): CA 57.560 57.560 58.414 -0.854 RESID 183 (S): CB 65.372 65.372 65.679 -0.307 RESID 183 (S): H 7.681 7.681 8.096 -0.415 RESID 184 (K): N 115.030 115.030 122.647 -7.617 RESID 184 (K): HA 4.245 4.245 4.627 -0.382 RESID 184 (K): C 177.540 177.540 174.877 2.663 RESID 184 (K): CA 56.158 56.158 56.888 -0.730 RESID 184 (K): CB 32.747 32.747 33.033 -0.286 RESID 184 (K): H 7.898 7.898 8.541 -0.643 RESID 185 (M): N 120.834 120.834 120.790 0.044 RESID 185 (M): HA 5.000 5.000 4.863 0.137 RESID 185 (M): C 172.762 172.762 173.605 -0.843 RESID 185 (M): CA 55.185 55.185 54.510 0.675 RESID 185 (M): CB 36.008 36.008 37.199 -1.191 RESID 185 (M): H 8.481 8.481 7.929 0.552 RESID 186 (L): N 124.482 124.482 123.611 0.871 RESID 186 (L): HA 4.770 4.770 5.286 -0.516 RESID 186 (L): C 174.660 174.660 174.253 0.407 RESID 186 (L): CA 53.267 53.267 53.678 -0.411 RESID 186 (L): CB 45.792 45.792 46.925 -1.133 RESID 186 (L): H 8.988 8.988 8.289 0.699 RESID 187 (L): N 127.927 127.927 122.480 5.447 RESID 187 (L): HA 4.900 4.900 5.789 -0.889 RESID 187 (L): C 174.660 174.660 175.264 -0.604 RESID 187 (L): CA 53.952 53.952 52.975 0.977 RESID 187 (L): CB 42.857 42.857 44.531 -1.674 RESID 187 (L): H 8.913 8.913 8.682 0.231 RESID 188 (V): N 127.959 127.959 117.622 10.337 RESID 188 (V): HA 5.089 5.089 5.314 -0.225 RESID 188 (V): C 174.814 174.814 175.487 -0.673 RESID 188 (V): CA 60.750 60.750 59.852 0.898 RESID 188 (V): CB 33.073 33.073 34.334 -1.261 RESID 188 (V): H 9.606 9.606 9.135 0.471 RESID 189 (Y): N 123.271 123.271 115.048 8.223 RESID 189 (Y): HA 5.052 5.052 5.372 -0.320 RESID 189 (Y): C 172.609 172.609 174.198 -1.589 RESID 189 (Y): CA 55.825 55.825 55.637 0.188 RESID 189 (Y): CB 38.943 38.943 40.719 -1.776 RESID 189 (Y): H 9.002 9.002 8.528 0.474 RESID 190 (D): N 120.068 120.068 120.837 -0.769 RESID 190 (D): HA 4.382 4.382 4.483 -0.101 RESID 190 (D): C 176.790 176.790 174.557 2.233 RESID 190 (D): CA 55.733 55.733 55.552 0.181 RESID 190 (D): CB 38.617 38.617 39.745 -1.128 RESID 190 (D): H 9.198 9.198 9.150 0.048 RESID 191 (L): N 113.315 113.315 111.710 1.605 RESID 191 (L): HA 3.521 3.521 4.570 -1.049 RESID 191 (L): C 178.121 178.121 178.475 -0.354 RESID 191 (L): CA 58.199 58.199 56.202 1.997 RESID 191 (L): CB 41.878 41.878 41.181 0.697 RESID 191 (L): H 8.081 8.081 8.145 -0.064 RESID 192 (Y): N 110.419 110.419 118.680 -8.261 RESID 192 (Y): HA 4.270 4.270 4.521 -0.251 RESID 192 (Y): C 175.506 175.506 175.754 -0.248 RESID 192 (Y): CA 58.291 58.291 57.422 0.869 RESID 192 (Y): CB 36.008 36.008 37.946 -1.938 RESID 192 (Y): H 7.736 7.736 7.755 -0.019 RESID 193 (L): N 118.193 118.193 119.230 -1.037 RESID 193 (L): HA 4.224 4.224 3.827 0.397 RESID 193 (L): C 177.967 177.967 176.027 1.940 RESID 193 (L): CA 54.865 54.865 54.220 0.645 RESID 193 (L): CB 41.226 41.226 41.919 -0.693 RESID 193 (L): H 7.306 7.306 8.171 -0.865 RESID 194 (S): N 113.458 113.458 115.679 -2.221 RESID 194 (S): HA 4.900 4.900 4.597 0.303 RESID 194 (S): CA 55.011 55.011 56.094 -1.083 RESID 194 (S): CB 64.197 64.197 64.114 0.083 RESID 194 (S): H 7.501 7.501 7.404 0.097 RESID 195 (P): HA 4.195 4.195 3.999 0.196 RESID 195 (P): C 175.762 175.762 178.163 -2.401 RESID 195 (P): CA 64.441 64.441 65.337 -0.896 RESID 195 (P): CB 31.769 31.769 31.975 -0.206 RESID 196 (K): N 115.802 115.802 116.264 -0.462 RESID 196 (K): HA 4.045 4.045 4.131 -0.086 RESID 196 (K): C 177.513 177.513 177.873 -0.360 RESID 196 (K): CA 57.575 57.575 58.708 -1.133 RESID 196 (K): CB 32.095 32.095 32.043 0.052 RESID 196 (K): H 7.687 7.687 8.181 -0.494 RESID 197 (L): N 117.646 117.646 120.316 -2.670 RESID 197 (L): HA 4.130 4.130 4.351 -0.221 RESID 197 (L): C 177.865 177.865 177.265 0.600 RESID 197 (L): CA 55.596 55.596 57.301 -1.705 RESID 197 (L): CB 41.552 41.552 42.929 -1.377 RESID 197 (L): H 7.414 7.414 7.644 -0.230 RESID 198 (W): N 119.794 119.794 118.832 0.962 RESID 198 (W): HA 4.474 4.474 4.495 -0.021 RESID 198 (W): C 177.813 177.813 176.836 0.977 RESID 198 (W): CA 59.204 59.204 58.779 0.425 RESID 198 (W): CB 28.834 28.834 29.005 -0.171 RESID 198 (W): H 7.758 7.758 8.382 -0.624 RESID 199 (A): N 120.459 120.459 121.641 -1.182 RESID 199 (A): HA 3.924 3.924 3.163 0.761 RESID 199 (A): C 177.201 177.201 178.268 -1.067 RESID 199 (A): CA 53.587 53.587 53.259 0.328 RESID 199 (A): CB 18.072 18.072 18.118 -0.046 RESID 199 (A): H 7.777 7.777 6.899 0.878 RESID 200 (L): N 117.255 117.255 118.113 -0.858 RESID 200 (L): HA 4.151 4.151 4.115 0.036 RESID 200 (L): C 176.813 176.813 176.255 0.558 RESID 200 (L): CA 55.322 55.322 54.644 0.678 RESID 200 (L): CB 41.878 41.878 42.695 -0.817 RESID 200 (L): H 7.697 7.697 7.627 0.070 RESID 201 (A): N 121.005 121.005 121.097 -0.092 RESID 201 (A): HA 4.052 4.052 4.178 -0.126 RESID 201 (A): C 178.326 178.326 176.949 1.377 RESID 201 (A): CA 52.491 52.491 52.927 -0.436 RESID 201 (A): CB 19.050 19.050 17.461 1.589 RESID 201 (A): H 7.540 7.540 7.368 0.172 RESID 202 (T): N 113.505 113.505 119.737 -6.232 RESID 202 (T): HA 4.387 4.387 4.638 -0.251 RESID 202 (T): CA 60.118 60.118 59.981 0.137 RESID 202 (T): CB 69.218 69.218 69.312 -0.094 RESID 202 (T): H 7.554 7.554 8.255 -0.701 RESID 206 (N): HA 4.760 4.760 4.678 0.082 RESID 206 (N): CA 52.530 52.530 54.631 -2.101 RESID 206 (N): CB 41.380 41.380 39.161 2.219 RESID 207 (G): C 173.788 173.788 172.939 0.849 RESID 207 (G): CA 45.097 45.097 44.207 0.890 RESID 208 (R): N 120.021 120.021 123.243 -3.222 RESID 208 (R): C 176.737 176.737 177.681 -0.944 RESID 208 (R): CA 54.980 54.980 56.919 -1.939 RESID 208 (R): CB 33.065 33.065 30.281 2.784 RESID 208 (R): H 8.282 8.282 8.296 -0.014 RESID 209 (V): N 120.068 120.068 120.107 -0.039 RESID 209 (V): HA 3.751 3.751 3.637 0.114 RESID 209 (V): C 176.839 176.839 178.000 -1.161 RESID 209 (V): CA 65.005 65.005 66.313 -1.308 RESID 209 (V): CB 30.138 30.138 31.352 -1.214 RESID 209 (V): H 8.003 8.003 8.493 -0.490 RESID 210 (Q): N 121.364 121.364 118.248 3.116 RESID 210 (Q): HA 3.990 3.990 4.054 -0.064 RESID 210 (Q): C 177.608 177.608 178.333 -0.725 RESID 210 (Q): CA 59.707 59.707 58.610 1.097 RESID 210 (Q): CB 27.855 27.855 27.871 -0.016 RESID 210 (Q): H 8.416 8.416 8.498 -0.082 RESID 211 (E): N 119.489 119.489 120.567 -1.078 RESID 211 (E): C 177.788 177.788 178.620 -0.832 RESID 211 (E): CA 59.387 59.387 58.902 0.485 RESID 211 (E): CB 34.930 34.930 29.692 5.238 RESID 211 (E): H 8.258 8.258 8.362 -0.104 RESID 212 (K): N 118.864 118.864 120.527 -1.663 RESID 212 (K): HA 3.934 3.934 4.031 -0.097 RESID 212 (K): C 179.249 179.249 179.130 0.119 RESID 212 (K): CA 59.296 59.296 59.890 -0.594 RESID 212 (K): CB 32.421 32.421 32.278 0.143 RESID 212 (K): H 7.765 7.765 7.546 0.219 RESID 213 (V): N 121.662 121.662 118.939 2.723 RESID 213 (V): HA 3.505 3.505 3.802 -0.297 RESID 213 (V): C 177.634 177.634 177.233 0.401 RESID 213 (V): CA 66.905 66.905 66.266 0.639 RESID 213 (V): CB 31.443 31.443 32.110 -0.667 RESID 213 (V): H 8.085 8.085 7.936 0.149 RESID 214 (M): N 117.927 117.927 119.246 -1.319 RESID 214 (M): HA 3.676 3.676 4.001 -0.325 RESID 214 (M): C 176.813 176.813 178.146 -1.333 RESID 214 (M): CA 61.112 61.112 58.372 2.740 RESID 214 (M): CB 29.812 29.812 32.130 -2.318 RESID 214 (M): H 8.297 8.297 7.857 0.440 RESID 215 (E): N 117.912 117.912 118.920 -1.008 RESID 215 (E): HA 3.674 3.674 3.965 -0.291 RESID 215 (E): C 178.224 178.224 178.857 -0.633 RESID 215 (E): CA 59.707 59.707 59.741 -0.034 RESID 215 (E): CB 29.160 29.160 29.669 -0.509 RESID 215 (E): H 8.405 8.405 8.280 0.125 RESID 216 (H): N 118.381 118.381 118.483 -0.102 RESID 216 (H): HA 4.234 4.234 4.329 -0.095 RESID 216 (H): C 177.506 177.506 178.229 -0.723 RESID 216 (H): CA 60.031 60.031 59.337 0.694 RESID 216 (H): CB 30.464 30.464 30.190 0.274 RESID 216 (H): H 7.967 7.967 7.776 0.191 RESID 217 (L): N 117.209 117.209 118.870 -1.661 RESID 217 (L): HA 3.890 3.890 4.242 -0.352 RESID 217 (L): CA 57.895 57.895 56.917 0.978 RESID 217 (L): CB 41.552 41.552 41.272 0.280 RESID 217 (L): H 8.273 8.273 8.222 0.051 RESID 218 (L): N 122.302 122.302 120.815 1.487 RESID 218 (L): HA 4.009 4.009 3.768 0.241 RESID 218 (L): C 177.096 177.096 178.227 -1.131 RESID 218 (L): CA 60.750 60.750 59.022 1.728 RESID 218 (L): CB 39.269 39.269 41.600 -2.331 RESID 218 (L): H 9.017 9.017 7.690 1.327 RESID 219 (K): N 112.614 112.614 118.499 -5.885 RESID 219 (K): HA 3.858 3.858 3.945 -0.087 RESID 219 (K): C 179.121 179.121 179.128 -0.007 RESID 219 (K): CA 58.573 58.573 59.715 -1.142 RESID 219 (K): CB 32.095 32.095 32.108 -0.013 RESID 219 (K): H 7.581 7.581 7.456 0.125 RESID 220 (L): N 120.068 120.068 120.190 -0.122 RESID 220 (L): HA 3.812 3.812 4.049 -0.237 RESID 220 (L): C 178.711 178.711 178.985 -0.274 RESID 220 (L): CA 57.423 57.423 57.915 -0.492 RESID 220 (L): CB 42.531 42.531 41.649 0.882 RESID 220 (L): H 8.175 8.175 7.520 0.655 RESID 221 (F): N 112.614 112.614 117.769 -5.155 RESID 221 (F): HA 4.880 4.880 3.034 1.846 RESID 221 (F): C 177.788 177.788 177.220 0.568 RESID 221 (F): CA 61.077 61.077 59.473 1.604 RESID 221 (F): CB 38.291 38.291 38.532 -0.241 RESID 221 (F): H 8.298 8.298 8.643 -0.345 RESID 222 (G): N 109.176 109.176 106.928 2.248 RESID 222 (G): C 174.890 174.890 175.918 -1.028 RESID 222 (G): CA 46.118 46.118 47.029 -0.911 RESID 222 (G): H 8.115 8.115 8.448 -0.333 RESID 223 (T): N 111.083 111.083 116.166 -5.083 RESID 223 (T): HA 3.722 3.722 3.968 -0.246 RESID 223 (T): C 175.378 175.378 175.652 -0.274 RESID 223 (T): CA 63.863 63.863 65.047 -1.184 RESID 223 (T): CB 68.684 68.684 69.011 -0.327 RESID 223 (T): H 6.838 6.838 7.598 -0.760 RESID 224 (F): N 118.193 118.193 115.307 2.886 RESID 224 (F): HA 4.208 4.208 4.850 -0.642 RESID 224 (F): C 175.198 175.198 174.780 0.418 RESID 224 (F): CA 60.026 60.026 55.990 4.036 RESID 224 (F): CB 39.269 39.269 39.464 -0.195 RESID 224 (F): H 7.551 7.551 6.784 0.767 RESID 225 (G): N 104.176 104.176 107.463 -3.287 RESID 225 (G): C 170.167 170.167 173.782 -3.615 RESID 225 (G): CA 44.487 44.487 45.123 -0.636 RESID 225 (G): H 7.402 7.402 7.316 0.086 RESID 226 (V): N 116.708 116.708 123.372 -6.664 RESID 226 (V): HA 3.904 3.904 3.957 -0.053 RESID 226 (V): C 177.044 177.044 176.146 0.898 RESID 226 (V): CA 64.045 64.045 62.728 1.317 RESID 226 (V): CB 32.421 32.421 32.334 0.088 RESID 226 (V): H 8.049 8.049 8.324 -0.275 RESID 227 (I): N 131.052 131.052 124.135 6.917 RESID 227 (I): HA 4.026 4.026 4.466 -0.440 RESID 227 (I): C 166.403 166.403 175.272 -8.869 RESID 227 (I): CA 60.848 60.848 61.105 -0.257 RESID 227 (I): CB 39.596 39.596 38.574 1.022 RESID 227 (I): H 8.704 8.704 8.238 0.466 RESID 228 (S): N 122.302 122.302 121.210 1.092 RESID 228 (S): HA 4.400 4.400 4.417 -0.017 RESID 228 (S): C 176.147 176.147 174.376 1.771 RESID 228 (S): CA 59.492 59.492 60.055 -0.563 RESID 228 (S): CB 64.649 64.649 64.147 0.502 RESID 228 (S): H 8.995 8.995 9.227 -0.232 RESID 229 (S): N 112.301 112.301 112.757 -0.456 RESID 229 (S): HA 5.201 5.201 4.639 0.562 RESID 229 (S): C 171.891 171.891 171.879 0.012 RESID 229 (S): CA 57.651 57.651 58.216 -0.565 RESID 229 (S): CB 65.159 65.159 65.871 -0.712 RESID 229 (S): H 7.565 7.565 7.541 0.024 RESID 230 (V): N 120.457 120.457 122.767 -2.310 RESID 230 (V): HA 4.950 4.950 4.806 0.144 RESID 230 (V): C 172.891 172.891 174.813 -1.922 RESID 230 (V): CA 60.848 60.848 61.315 -0.466 RESID 230 (V): CB 35.030 35.030 33.458 1.573 RESID 230 (V): H 8.145 8.145 8.564 -0.419 RESID 231 (R): N 124.802 124.802 129.364 -4.562 RESID 231 (R): HA 5.161 5.161 4.700 0.461 RESID 231 (R): C 174.634 174.634 174.845 -0.211 RESID 231 (R): CA 54.317 54.317 54.708 -0.391 RESID 231 (R): CB 34.704 34.704 31.549 3.155 RESID 231 (R): H 8.307 8.307 9.171 -0.864 RESID 232 (I): N 124.177 124.177 123.280 0.897 RESID 232 (I): HA 4.720 4.720 4.583 0.137 RESID 232 (I): C 175.403 175.403 174.684 0.719 RESID 232 (I): CA 58.216 58.216 59.586 -1.370 RESID 232 (I): CB 37.965 37.965 39.197 -1.232 RESID 232 (I): H 8.624 8.624 8.462 0.162 RESID 233 (L): N 130.150 130.150 124.684 5.466 RESID 233 (L): HA 4.730 4.730 4.884 -0.154 RESID 233 (L): C 175.096 175.096 175.741 -0.645 RESID 233 (L): CA 53.404 53.404 53.753 -0.349 RESID 233 (L): CB 42.205 42.205 43.693 -1.488 RESID 233 (L): H 9.283 9.283 8.712 0.571 RESID 234 (K): N 123.239 123.239 124.272 -1.033 RESID 234 (K): HA 4.639 4.639 4.524 0.115 RESID 234 (K): CA 53.404 53.404 54.251 -0.847 RESID 234 (K): CB 33.399 33.399 32.445 0.954 RESID 234 (K): H 8.420 8.420 8.606 -0.186 RESID 235 (P): HA 3.893 3.893 4.260 -0.367 RESID 235 (P): C 177.019 177.019 177.750 -0.731 RESID 235 (P): CA 63.550 63.550 63.351 0.199 RESID 235 (P): CB 32.747 32.747 32.168 0.579 RESID 236 (G): N 110.426 110.426 108.483 1.943 RESID 236 (G): C 174.112 174.112 173.804 0.308 RESID 236 (G): CA 45.466 45.466 45.898 -0.432 RESID 236 (G): H 8.623 8.623 8.800 -0.177 RESID 237 (R): N 118.583 118.583 120.330 -1.747 RESID 237 (R): HA 4.113 4.113 4.532 -0.419 RESID 237 (R): C 176.096 176.096 175.457 0.639 RESID 237 (R): CA 56.820 56.820 56.030 0.790 RESID 237 (R): CB 31.116 31.116 31.978 -0.862 RESID 237 (R): H 7.355 7.355 8.006 -0.651 RESID 238 (E): N 122.334 122.334 121.456 0.878 RESID 238 (E): HA 4.059 4.059 4.560 -0.501 RESID 238 (E): C 176.455 176.455 174.906 1.549 RESID 238 (E): CA 57.012 57.012 56.111 0.901 RESID 238 (E): CB 29.812 29.812 31.140 -1.329 RESID 238 (E): H 8.593 8.593 8.355 0.238 RESID 239 (L): N 126.357 126.357 125.837 0.520 RESID 239 (L): HA 4.650 4.650 4.806 -0.156 RESID 239 (L): CA 52.125 52.125 51.598 0.527 RESID 239 (L): CB 43.183 43.183 43.113 0.070 RESID 239 (L): H 8.577 8.577 8.296 0.281 RESID 240 (P): HA 4.261 4.261 4.568 -0.307 RESID 240 (P): CA 65.000 65.000 61.937 3.063 RESID 240 (P): CB 34.052 34.052 31.118 2.934 RESID 241 (P): C 178.352 178.352 178.624 -0.272 RESID 241 (P): CA 65.470 65.470 65.941 -0.471 RESID 241 (P): CB 31.830 31.830 31.753 0.077 RESID 242 (D): N 115.107 115.107 117.531 -2.424 RESID 242 (D): HA 4.286 4.286 4.477 -0.191 RESID 242 (D): CA 56.555 56.555 57.442 -0.887 RESID 242 (D): CB 39.269 39.269 40.793 -1.524 RESID 242 (D): H 8.947 8.947 8.780 0.167 RESID 243 (I): N 117.646 117.646 116.966 0.680 RESID 243 (I): HA 4.036 4.036 4.279 -0.243 RESID 243 (I): C 177.737 177.737 177.676 0.061 RESID 243 (I): CA 60.437 60.437 62.492 -2.055 RESID 243 (I): CB 36.660 36.660 37.400 -0.740 RESID 243 (I): H 7.340 7.340 7.735 -0.395 RESID 244 (R): N 122.334 122.334 120.201 2.133 RESID 244 (R): HA 3.808 3.808 3.960 -0.152 RESID 244 (R): C 178.608 178.608 177.977 0.631 RESID 244 (R): CA 59.752 59.752 59.472 0.280 RESID 244 (R): CB 29.486 29.486 29.588 -0.102 RESID 244 (R): H 8.208 8.208 8.755 -0.547 RESID 245 (R): N 115.739 115.739 117.831 -2.092 RESID 245 (R): CA 58.885 58.885 58.206 0.679 RESID 245 (R): H 7.732 7.732 7.516 0.216 RESID 246 (I): N 113.896 113.896 118.164 -4.268 RESID 246 (I): HA 4.330 4.330 4.041 0.289 RESID 246 (I): C 177.557 177.557 177.059 0.498 RESID 246 (I): CA 62.858 62.858 63.324 -0.466 RESID 246 (I): CB 38.617 38.617 39.050 -0.433 RESID 246 (I): H 7.475 7.475 7.455 0.020 RESID 247 (S): N 116.318 116.318 115.689 0.629 RESID 247 (S): HA 4.166 4.166 3.325 0.841 RESID 247 (S): C 175.173 175.173 175.535 -0.362 RESID 247 (S): CA 61.305 61.305 61.286 0.019 RESID 247 (S): CB 62.915 62.915 62.697 0.219 RESID 247 (S): H 7.880 7.880 8.347 -0.467 RESID 248 (S): N 115.771 115.771 112.507 3.264 RESID 248 (S): HA 4.115 4.115 4.287 -0.172 RESID 248 (S): C 174.839 174.839 175.933 -1.094 RESID 248 (S): CA 60.666 60.666 59.446 1.220 RESID 248 (S): CB 62.702 62.702 62.803 -0.101 RESID 248 (S): H 7.752 7.752 7.466 0.286 RESID 249 (R): N 119.130 119.130 121.951 -2.821 RESID 249 (R): HA 4.350 4.350 4.194 0.156 RESID 249 (R): C 175.275 175.275 177.651 -2.376 RESID 249 (R): CA 56.464 56.464 57.790 -1.326 RESID 249 (R): CB 30.764 30.764 31.324 -0.560 RESID 249 (R): H 7.372 7.372 7.260 0.112 RESID 250 (Y): N 119.130 119.130 116.408 2.722 RESID 250 (Y): HA 4.620 4.620 4.690 -0.070 RESID 250 (Y): CA 56.647 56.647 54.568 2.079 RESID 250 (Y): CB 37.965 37.965 36.398 1.567 RESID 250 (Y): H 7.530 7.530 7.087 0.443 RESID 251 (S): HA 4.100 4.100 4.231 -0.131 RESID 251 (S): C 175.583 175.583 174.962 0.621 RESID 251 (S): CA 60.670 60.670 60.320 0.350 RESID 251 (S): CB 62.700 62.700 63.046 -0.346 RESID 252 (Q): N 121.396 121.396 124.947 -3.551 RESID 252 (Q): HA 4.140 4.140 4.409 -0.269 RESID 252 (Q): C 177.480 177.480 176.185 1.295 RESID 252 (Q): CA 59.204 59.204 56.650 2.554 RESID 252 (Q): CB 26.877 26.877 29.750 -2.873 RESID 252 (Q): H 9.316 9.316 8.914 0.402 RESID 253 (V): N 117.255 117.255 117.882 -0.627 RESID 253 (V): HA 3.768 3.768 4.187 -0.419 RESID 253 (V): C 176.352 176.352 176.596 -0.244 RESID 253 (V): CA 64.639 64.639 61.942 2.697 RESID 253 (V): CB 30.464 30.464 30.593 -0.129 RESID 253 (V): H 7.540 7.540 8.371 -0.831 RESID 254 (G): N 113.552 113.552 107.359 6.193 RESID 254 (G): C 174.705 174.705 173.923 0.782 RESID 254 (G): CA 44.813 44.813 46.499 -1.686 RESID 254 (G): H 8.972 8.972 8.116 0.856 RESID 255 (T): N 108.544 108.544 112.143 -3.599 RESID 255 (T): HA 4.470 4.470 4.418 0.052 RESID 255 (T): C 177.022 177.022 172.787 4.235 RESID 255 (T): CA 61.930 61.930 61.712 0.218 RESID 255 (T): CB 70.834 70.834 70.843 -0.009 RESID 255 (T): H 7.520 7.520 7.681 -0.161 RESID 256 (Q): N 119.130 119.130 126.675 -7.545 RESID 256 (Q): HA 4.800 4.800 4.549 0.251 RESID 256 (Q): C 174.198 174.198 174.283 -0.085 RESID 256 (Q): CA 54.135 54.135 55.621 -1.486 RESID 256 (Q): CB 32.473 32.473 29.210 3.263 RESID 256 (Q): H 8.101 8.101 8.517 -0.416 RESID 257 (E): N 123.271 123.271 124.219 -0.948 RESID 257 (E): HA 4.770 4.770 4.552 0.218 RESID 257 (E): C 175.326 175.326 175.096 0.230 RESID 257 (E): CA 57.743 57.743 55.096 2.647 RESID 257 (E): CB 29.486 29.486 32.437 -2.951 RESID 257 (E): H 9.027 9.027 8.495 0.532 RESID 258 (C): N 121.396 121.396 122.752 -1.356 RESID 258 (C): HA 5.250 5.250 5.777 -0.527 RESID 258 (C): C 172.121 172.121 174.003 -1.882 RESID 258 (C): CA 57.103 57.103 55.881 1.222 RESID 258 (C): CB 31.443 31.443 30.656 0.787 RESID 258 (C): H 8.492 8.492 8.326 0.166 RESID 259 (A): N 121.396 121.396 125.322 -3.926 RESID 259 (A): HA 5.613 5.613 4.986 0.627 RESID 259 (A): C 175.788 175.788 175.488 0.300 RESID 259 (A): CA 50.116 50.116 50.942 -0.826 RESID 259 (A): CB 23.616 23.616 22.582 1.034 RESID 259 (A): H 9.405 9.405 8.553 0.852 RESID 260 (I): N 118.552 118.552 123.540 -4.988 RESID 260 (I): HA 5.087 5.087 4.873 0.214 RESID 260 (I): C 176.096 176.096 175.174 0.922 RESID 260 (I): CA 59.478 59.478 60.214 -0.736 RESID 260 (I): CB 39.922 39.922 39.723 0.199 RESID 260 (I): H 8.916 8.916 9.102 -0.186 RESID 261 (V): N 130.115 130.115 123.809 6.306 RESID 261 (V): HA 4.241 4.241 5.089 -0.848 RESID 261 (V): C 172.916 172.916 174.676 -1.760 RESID 261 (V): CA 61.259 61.259 59.502 1.757 RESID 261 (V): CB 33.399 33.399 34.309 -0.910 RESID 261 (V): H 8.961 8.961 9.103 -0.142 RESID 262 (E): N 127.615 127.615 123.924 3.691 RESID 262 (E): HA 5.036 5.036 4.592 0.444 RESID 262 (E): C 175.173 175.173 175.149 0.024 RESID 262 (E): CA 54.089 54.089 54.673 -0.584 RESID 262 (E): CB 33.073 33.073 31.747 1.326 RESID 262 (E): H 8.582 8.582 8.151 0.431 RESID 263 (F): N 126.365 126.365 122.587 3.778 RESID 263 (F): HA 4.750 4.750 4.906 -0.156 RESID 263 (F): C 175.608 175.608 177.333 -1.725 RESID 263 (F): CA 58.154 58.154 57.240 0.914 RESID 263 (F): CB 40.900 40.900 40.385 0.515 RESID 263 (F): H 8.881 8.881 8.452 0.429 RESID 264 (E): N 119.130 119.130 119.538 -0.408 RESID 264 (E): HA 4.036 4.036 4.185 -0.149 RESID 264 (E): C 177.096 177.096 176.237 0.859 RESID 264 (E): CA 59.798 59.798 59.045 0.753 RESID 264 (E): CB 30.464 30.464 30.287 0.177 RESID 264 (E): H 8.202 8.202 9.177 -0.975 RESID 265 (E): N 115.771 115.771 114.758 1.013 RESID 265 (E): HA 4.830 4.830 4.484 0.346 RESID 265 (E): C 176.762 176.762 175.160 1.602 RESID 265 (E): CA 53.861 53.861 55.530 -1.669 RESID 265 (E): CB 31.769 31.769 31.962 -0.193 RESID 265 (E): H 8.793 8.793 7.677 1.116 RESID 266 (V): N 123.818 123.818 123.907 -0.089 RESID 266 (V): HA 3.572 3.572 3.911 -0.339 RESID 266 (V): C 177.096 177.096 176.788 0.308 RESID 266 (V): CA 65.690 65.690 64.796 0.894 RESID 266 (V): CB 31.443 31.443 32.074 -0.631 RESID 266 (V): H 8.857 8.857 8.643 0.214 RESID 267 (E): N 117.919 117.919 119.317 -1.398 RESID 267 (E): HA 3.794 3.794 3.984 -0.190 RESID 267 (E): C 178.326 178.326 178.577 -0.251 RESID 267 (E): CA 60.346 60.346 60.622 -0.276 RESID 267 (E): CB 28.834 28.834 29.126 -0.292 RESID 267 (E): H 8.935 8.935 8.898 0.037 RESID 268 (A): N 120.068 120.068 122.139 -2.071 RESID 268 (A): HA 3.861 3.861 3.992 -0.131 RESID 268 (A): C 177.249 177.249 179.540 -2.291 RESID 268 (A): CA 54.683 54.683 54.995 -0.312 RESID 268 (A): CB 20.355 20.355 18.218 2.138 RESID 268 (A): H 6.609 6.609 7.425 -0.816 RESID 269 (A): N 119.794 119.794 121.164 -1.370 RESID 269 (A): HA 2.975 2.975 3.585 -0.610 RESID 269 (A): C 179.249 179.249 179.376 -0.127 RESID 269 (A): CA 54.683 54.683 54.975 -0.292 RESID 269 (A): CB 17.746 17.746 18.745 -0.999 RESID 269 (A): H 6.555 6.555 7.382 -0.827 RESID 270 (I): N 116.982 116.982 115.130 1.852 RESID 270 (I): HA 3.534 3.534 3.694 -0.160 RESID 270 (I): C 178.660 178.660 177.497 1.163 RESID 270 (I): CA 65.507 65.507 63.879 1.628 RESID 270 (I): CB 37.965 37.965 37.035 0.930 RESID 270 (I): H 8.000 8.000 8.768 -0.768 RESID 271 (K): N 119.794 119.794 120.603 -0.809 RESID 271 (K): HA 3.945 3.945 4.044 -0.099 RESID 271 (K): C 179.377 179.377 177.815 1.562 RESID 271 (K): CA 59.204 59.204 58.457 0.747 RESID 271 (K): CB 32.095 32.095 32.042 0.053 RESID 271 (K): H 7.625 7.625 7.646 -0.021 RESID 272 (A): N 123.818 123.818 120.979 2.839 RESID 272 (A): HA 2.546 2.546 3.546 -1.000 RESID 272 (A): C 175.121 175.121 178.488 -3.367 RESID 272 (A): CA 54.691 54.691 53.925 0.766 RESID 272 (A): CB 20.028 20.028 16.756 3.272 RESID 272 (A): H 8.074 8.074 7.053 1.021 RESID 273 (H): N 118.193 118.193 119.409 -1.216 RESID 273 (H): HA 3.809 3.809 4.055 -0.246 RESID 273 (H): C 176.839 176.839 177.176 -0.337 RESID 273 (H): CA 60.620 60.620 60.605 0.015 RESID 273 (H): CB 30.464 30.464 30.051 0.413 RESID 273 (H): H 8.235 8.235 8.861 -0.626 RESID 274 (E): N 117.919 117.919 119.012 -1.093 RESID 274 (E): HA 3.688 3.688 4.027 -0.339 RESID 274 (E): C 179.454 179.454 178.714 0.740 RESID 274 (E): CA 59.570 59.570 59.696 -0.126 RESID 274 (E): CB 29.160 29.160 28.829 0.331 RESID 274 (E): H 8.402 8.402 7.856 0.546 RESID 275 (F): N 120.459 120.459 122.027 -1.568 RESID 275 (F): HA 4.306 4.306 4.313 -0.007 RESID 275 (F): C 177.249 177.249 177.410 -0.161 RESID 275 (F): CA 60.620 60.620 60.539 0.080 RESID 275 (F): CB 39.596 39.596 39.223 0.373 RESID 275 (F): H 7.875 7.875 7.506 0.369 RESID 276 (M): N 117.646 117.646 119.275 -1.629 RESID 276 (M): HA 4.149 4.149 3.976 0.173 RESID 276 (M): C 175.429 175.429 178.373 -2.944 RESID 276 (M): CA 55.870 55.870 58.587 -2.717 RESID 276 (M): CB 30.138 30.138 32.750 -2.612 RESID 276 (M): H 7.911 7.911 8.267 -0.356 RESID 277 (I): N 121.052 121.052 115.864 5.188 RESID 277 (I): HA 3.729 3.729 3.983 -0.254 RESID 277 (I): C 178.513 178.513 177.859 0.654 RESID 277 (I): CA 64.548 64.548 63.943 0.605 RESID 277 (I): CB 37.313 37.313 37.910 -0.597 RESID 277 (I): H 8.040 8.040 8.427 -0.387 RESID 278 (T): N 114.489 114.489 112.062 2.427 RESID 278 (T): HA 3.995 3.995 4.035 -0.040 RESID 278 (T): C 175.198 175.198 177.152 -1.954 RESID 278 (T): CA 65.324 65.324 65.369 -0.045 RESID 278 (T): CB 69.110 69.110 68.978 0.132 RESID 278 (T): H 7.565 7.565 8.413 -0.848 RESID 279 (E): N 121.005 121.005 121.631 -0.626 RESID 279 (E): HA 4.134 4.134 4.102 0.032 RESID 279 (E): C 173.814 173.814 177.529 -3.715 RESID 279 (E): CA 57.651 57.651 58.619 -0.968 RESID 279 (E): CB 29.486 29.486 29.523 -0.037 RESID 279 (E): H 7.920 7.920 7.526 0.394 RESID 280 (S): N 112.567 112.567 111.842 0.725 RESID 280 (S): HA 4.212 4.212 4.430 -0.218 RESID 280 (S): C 177.813 177.813 174.115 3.698 RESID 280 (S): CA 56.480 56.480 57.783 -1.303 RESID 280 (S): CB 65.295 65.295 63.471 1.825 RESID 280 (S): H 7.565 7.565 7.703 -0.138 RESID 281 (Q): N 120.732 120.732 122.039 -1.307 RESID 281 (Q): HA 4.212 4.212 4.188 0.024 RESID 281 (Q): C 176.660 176.660 177.797 -1.137 RESID 281 (Q): CA 56.555 56.555 57.647 -1.092 RESID 281 (Q): CB 27.855 27.855 29.141 -1.286 RESID 281 (Q): H 7.522 7.522 6.995 0.527 RESID 282 (G): N 111.364 111.364 113.861 -2.497 RESID 282 (G): C 173.608 173.608 174.145 -0.537 RESID 282 (G): CA 45.466 45.466 46.068 -0.602 RESID 282 (G): H 8.518 8.518 8.693 -0.175 RESID 283 (K): N 118.583 118.583 122.898 -4.315 RESID 283 (K): C 175.480 175.480 175.863 -0.383 RESID 283 (K): CA 55.596 55.596 54.450 1.146 RESID 283 (K): CB 33.755 33.755 34.293 -0.538 RESID 283 (K): H 7.599 7.599 7.735 -0.136 RESID 284 (E): N 120.068 120.068 123.481 -3.413 RESID 284 (E): HA 4.323 4.323 4.243 0.080 RESID 284 (E): CA 56.327 56.327 56.699 -0.372 RESID 284 (E): CB 29.486 29.486 28.013 1.473 RESID 284 (E): H 8.374 8.374 8.724 -0.350 RESID 285 (N): N 120.068 120.068 119.798 0.270 RESID 285 (N): HA 4.660 4.660 5.192 -0.532 RESID 285 (N): C 174.596 174.596 174.671 -0.075 RESID 285 (N): CA 51.440 51.440 51.764 -0.324 RESID 285 (N): CB 41.226 41.226 42.025 -0.799 RESID 285 (N): H 7.949 7.949 7.970 -0.021 RESID 286 (M): N 119.130 119.130 120.045 -0.915 RESID 286 (M): HA 4.398 4.398 4.185 0.213 RESID 286 (M): C 173.429 173.429 175.462 -2.033 RESID 286 (M): CA 56.236 56.236 57.500 -1.264 RESID 286 (M): CB 33.725 33.725 31.630 2.095 RESID 286 (M): H 8.199 8.199 8.598 -0.399 RESID 287 (K): N 119.130 119.130 121.242 -2.112 RESID 287 (K): HA 4.444 4.444 4.473 -0.029 RESID 287 (K): C 174.070 174.070 174.059 0.011 RESID 287 (K): CA 54.500 54.500 53.786 0.714 RESID 287 (K): CB 36.660 36.660 36.493 0.167 RESID 287 (K): H 7.693 7.693 8.530 -0.837 RESID 288 (A): N 117.646 117.646 121.025 -3.379 RESID 288 (A): HA 5.800 5.800 5.393 0.407 RESID 288 (A): C 176.147 176.147 175.223 0.924 RESID 288 (A): CA 50.527 50.527 50.892 -0.365 RESID 288 (A): CB 24.268 24.268 22.482 1.786 RESID 288 (A): H 8.194 8.194 8.063 0.131 RESID 289 (V): N 116.982 116.982 121.466 -4.484 RESID 289 (V): HA 4.600 4.600 4.887 -0.287 RESID 289 (V): C 173.634 173.634 174.462 -0.828 RESID 289 (V): CA 59.935 59.935 59.529 0.406 RESID 289 (V): CB 35.682 35.682 35.930 -0.248 RESID 289 (V): H 9.084 9.084 8.491 0.593 RESID 290 (L): N 127.295 127.295 129.572 -2.277 RESID 290 (L): HA 4.400 4.400 4.459 -0.059 RESID 290 (L): C 176.403 176.403 176.191 0.212 RESID 290 (L): CA 54.363 54.363 55.633 -1.270 RESID 290 (L): CB 41.552 41.552 41.447 0.105 RESID 290 (L): H 7.734 7.734 8.736 -1.002 RESID 291 (I): N 126.084 126.084 126.034 0.050 RESID 291 (I): HA 3.810 3.810 4.453 -0.643 RESID 291 (I): C 176.711 176.711 174.177 2.534 RESID 291 (I): CA 62.219 62.219 59.551 2.668 RESID 291 (I): CB 37.639 37.639 40.190 -2.551 RESID 291 (I): H 8.189 8.189 8.880 -0.691 RESID 292 (G): N 115.427 115.427 114.359 1.068 RESID 292 (G): C 173.751 173.751 172.958 0.793 RESID 292 (G): CA 45.199 45.199 45.393 -0.194 RESID 292 (G): H 8.358 8.358 8.378 -0.020 RESID 293 (M): N 119.521 119.521 119.781 -0.260 RESID 293 (M): C 175.814 175.814 175.664 0.150 RESID 293 (M): CA 55.231 55.231 54.472 0.758 RESID 293 (M): CB 33.114 33.114 35.406 -2.292 RESID 293 (M): H 8.286 8.286 8.131 0.155 RESID 294 (K): CA 54.135 54.135 55.143 -1.008 RESID 294 (K): CB 32.313 32.313 31.843 0.470 RESID 294 (K): H 8.297 8.297 8.396 -0.099 N HA C CA CB H RESID 182 (P): ----- -0.078 -1.045 -0.740 -0.297 ----- RESID 183 (S): 1.961 -0.143 -1.160 -0.854 -0.307 -0.415 RESID 184 (K): -7.617 -0.382 2.663 -0.730 -0.286 -0.643 RESID 185 (M): 0.044 0.137 -0.843 0.675 -1.191 0.552 RESID 186 (L): 0.871 -0.516 0.407 -0.411 -1.133 0.699 RESID 187 (L): 5.447 -0.889 -0.604 0.977 -1.674 0.231 RESID 188 (V): 10.337 -0.225 -0.673 0.898 -1.261 0.471 RESID 189 (Y): 8.223 -0.320 -1.589 0.188 -1.776 0.474 RESID 190 (D): -0.769 -0.101 2.233 0.181 -1.128 0.048 RESID 191 (L): 1.605 -1.049 -0.354 1.997 0.697 -0.064 RESID 192 (Y): -8.261 -0.251 -0.248 0.869 -1.938 -0.019 RESID 193 (L): -1.037 0.397 1.940 0.645 -0.693 -0.865 RESID 194 (S): -2.221 0.303 ----- -1.083 0.083 0.097 RESID 195 (P): ----- 0.196 -2.401 -0.896 -0.206 ----- RESID 196 (K): -0.462 -0.086 -0.360 -1.133 0.052 -0.494 RESID 197 (L): -2.670 -0.221 0.600 -1.705 -1.377 -0.230 RESID 198 (W): 0.962 -0.021 0.977 0.425 -0.171 -0.624 RESID 199 (A): -1.182 0.761 -1.067 0.328 -0.046 0.878 RESID 200 (L): -0.858 0.036 0.558 0.678 -0.817 0.070 RESID 201 (A): -0.092 -0.126 1.377 -0.436 1.589 0.172 RESID 202 (T): -6.232 -0.251 ----- 0.137 -0.094 -0.701 RESID 206 (N): ----- 0.082 ----- -2.101 2.219 ----- RESID 207 (G): ----- ----- 0.849 0.890 ----- ----- RESID 208 (R): -3.222 ----- -0.944 -1.939 2.784 -0.014 RESID 209 (V): -0.039 0.114 -1.161 -1.308 -1.214 -0.490 RESID 210 (Q): 3.116 -0.064 -0.725 1.097 -0.016 -0.082 RESID 211 (E): -1.078 ----- -0.832 0.485 5.238 -0.104 RESID 212 (K): -1.663 -0.097 0.119 -0.594 0.143 0.219 RESID 213 (V): 2.723 -0.297 0.401 0.639 -0.667 0.149 RESID 214 (M): -1.319 -0.325 -1.333 2.740 -2.318 0.440 RESID 215 (E): -1.008 -0.291 -0.633 -0.034 -0.509 0.125 RESID 216 (H): -0.102 -0.095 -0.723 0.694 0.274 0.191 RESID 217 (L): -1.661 -0.352 ----- 0.978 0.280 0.051 RESID 218 (L): 1.487 0.241 -1.131 1.728 -2.331 1.327 RESID 219 (K): -5.885 -0.087 -0.007 -1.142 -0.013 0.125 RESID 220 (L): -0.122 -0.237 -0.274 -0.492 0.882 0.655 RESID 221 (F): -5.155 1.846 0.568 1.604 -0.241 -0.345 RESID 222 (G): 2.248 ----- -1.028 -0.911 ----- -0.333 RESID 223 (T): -5.083 -0.246 -0.274 -1.184 -0.327 -0.760 RESID 224 (F): 2.886 -0.642 0.418 4.036 -0.195 0.767 RESID 225 (G): -3.287 ----- -3.615 -0.636 ----- 0.086 RESID 226 (V): -6.664 -0.053 0.898 1.317 0.088 -0.275 RESID 227 (I): 6.917 -0.440 -8.869 -0.257 1.022 0.466 RESID 228 (S): 1.092 -0.017 1.771 -0.563 0.502 -0.232 RESID 229 (S): -0.456 0.562 0.012 -0.565 -0.712 0.024 RESID 230 (V): -2.310 0.144 -1.922 -0.466 1.573 -0.419 RESID 231 (R): -4.562 0.461 -0.211 -0.391 3.155 -0.864 RESID 232 (I): 0.897 0.137 0.719 -1.370 -1.232 0.162 RESID 233 (L): 5.466 -0.154 -0.645 -0.349 -1.488 0.571 RESID 234 (K): -1.033 0.115 ----- -0.847 0.954 -0.186 RESID 235 (P): ----- -0.367 -0.731 0.199 0.579 ----- RESID 236 (G): 1.943 ----- 0.308 -0.432 ----- -0.177 RESID 237 (R): -1.747 -0.419 0.639 0.790 -0.862 -0.651 RESID 238 (E): 0.878 -0.501 1.549 0.901 -1.329 0.238 RESID 239 (L): 0.520 -0.156 ----- 0.527 0.070 0.281 RESID 240 (P): ----- -0.307 ----- 3.063 2.934 ----- RESID 241 (P): ----- ----- -0.272 -0.471 0.077 ----- RESID 242 (D): -2.424 -0.191 ----- -0.887 -1.524 0.167 RESID 243 (I): 0.680 -0.243 0.061 -2.055 -0.740 -0.395 RESID 244 (R): 2.133 -0.152 0.631 0.280 -0.102 -0.547 RESID 245 (R): -2.092 ----- ----- 0.679 ----- 0.216 RESID 246 (I): -4.268 0.289 0.498 -0.466 -0.433 0.020 RESID 247 (S): 0.629 0.841 -0.362 0.019 0.219 -0.467 RESID 248 (S): 3.264 -0.172 -1.094 1.220 -0.101 0.286 RESID 249 (R): -2.821 0.156 -2.376 -1.326 -0.560 0.112 RESID 250 (Y): 2.722 -0.070 ----- 2.079 1.567 0.443 RESID 251 (S): ----- -0.131 0.621 0.350 -0.346 ----- RESID 252 (Q): -3.551 -0.269 1.295 2.554 -2.873 0.402 RESID 253 (V): -0.627 -0.419 -0.244 2.697 -0.129 -0.831 RESID 254 (G): 6.193 ----- 0.782 -1.686 ----- 0.856 RESID 255 (T): -3.599 0.052 4.235 0.218 -0.009 -0.161 RESID 256 (Q): -7.545 0.251 -0.085 -1.486 3.263 -0.416 RESID 257 (E): -0.948 0.218 0.230 2.647 -2.951 0.532 RESID 258 (C): -1.356 -0.527 -1.882 1.222 0.787 0.166 RESID 259 (A): -3.926 0.627 0.300 -0.826 1.034 0.852 RESID 260 (I): -4.988 0.214 0.922 -0.736 0.199 -0.186 RESID 261 (V): 6.306 -0.848 -1.760 1.757 -0.910 -0.142 RESID 262 (E): 3.691 0.444 0.024 -0.584 1.326 0.431 RESID 263 (F): 3.778 -0.156 -1.725 0.914 0.515 0.429 RESID 264 (E): -0.408 -0.149 0.859 0.753 0.177 -0.975 RESID 265 (E): 1.013 0.346 1.602 -1.669 -0.193 1.116 RESID 266 (V): -0.089 -0.339 0.308 0.894 -0.631 0.214 RESID 267 (E): -1.398 -0.190 -0.251 -0.276 -0.292 0.037 RESID 268 (A): -2.071 -0.131 -2.291 -0.312 2.138 -0.816 RESID 269 (A): -1.370 -0.610 -0.127 -0.292 -0.999 -0.827 RESID 270 (I): 1.852 -0.160 1.163 1.628 0.930 -0.768 RESID 271 (K): -0.809 -0.099 1.562 0.747 0.053 -0.021 RESID 272 (A): 2.839 -1.000 -3.367 0.766 3.272 1.021 RESID 273 (H): -1.216 -0.246 -0.337 0.015 0.413 -0.626 RESID 274 (E): -1.093 -0.339 0.740 -0.126 0.331 0.546 RESID 275 (F): -1.568 -0.007 -0.161 0.080 0.373 0.369 RESID 276 (M): -1.629 0.173 -2.944 -2.717 -2.612 -0.356 RESID 277 (I): 5.188 -0.254 0.654 0.605 -0.597 -0.387 RESID 278 (T): 2.427 -0.040 -1.954 -0.045 0.132 -0.848 RESID 279 (E): -0.626 0.032 -3.715 -0.968 -0.037 0.394 RESID 280 (S): 0.725 -0.218 3.698 -1.303 1.825 -0.138 RESID 281 (Q): -1.307 0.024 -1.137 -1.092 -1.286 0.527 RESID 282 (G): -2.497 ----- -0.537 -0.602 ----- -0.175 RESID 283 (K): -4.315 ----- -0.383 1.146 -0.538 -0.136 RESID 284 (E): -3.413 0.080 ----- -0.372 1.473 -0.350 RESID 285 (N): 0.270 -0.532 -0.075 -0.324 -0.799 -0.021 RESID 286 (M): -0.915 0.213 -2.033 -1.264 2.095 -0.399 RESID 287 (K): -2.112 -0.029 0.011 0.714 0.167 -0.837 RESID 288 (A): -3.379 0.407 0.924 -0.365 1.786 0.131 RESID 289 (V): -4.484 -0.287 -0.828 0.406 -0.248 0.593 RESID 290 (L): -2.277 -0.059 0.212 -1.270 0.105 -1.002 RESID 291 (I): 0.050 -0.643 2.534 2.668 -2.551 -0.691 RESID 292 (G): 1.068 ----- 0.793 -0.194 ----- -0.020 RESID 293 (M): -0.260 ----- 0.150 0.758 -2.292 0.155 RESID 294 (K): ----- ----- ----- -1.008 0.470 -0.099 DATA CS_STAT_INFO N RMS: 3.344 ppm Count: 102 Average Difference: 0.468 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 109 Average Difference: 0.047 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.646 ppm Count: 98 Average Difference: 0.220 +/- 1.640 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 111 Average Difference: -0.090 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 103 Average Difference: 0.020 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 103 Average Difference: 0.022 +/- 0.502 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 122.831 0.987 RESID 181 (L): HA 4.556 4.556 4.811 -0.255 RESID 181 (L): CA 54.450 54.450 53.352 1.098 RESID 181 (L): CB 41.878 41.878 42.151 -0.273 RESID 181 (L): H 8.061 8.061 7.801 0.260 RESID 182 (P): HA 4.314 4.314 4.397 -0.083 RESID 182 (P): C 175.737 175.737 176.715 -0.978 RESID 182 (P): CA 63.022 63.022 63.851 -0.829 RESID 182 (P): CB 32.040 32.040 32.297 -0.257 RESID 183 (S): N 115.771 115.771 113.645 2.126 RESID 183 (S): HA 4.518 4.518 4.639 -0.121 RESID 183 (S): C 171.762 171.762 173.313 -1.551 RESID 183 (S): CA 57.560 57.560 58.006 -0.446 RESID 183 (S): CB 65.372 65.372 65.732 -0.360 RESID 183 (S): H 7.681 7.681 7.780 -0.099 RESID 184 (K): N 115.030 115.030 121.791 -6.761 RESID 184 (K): HA 4.245 4.245 4.402 -0.157 RESID 184 (K): C 177.540 177.540 174.432 3.108 RESID 184 (K): CA 56.158 56.158 57.042 -0.884 RESID 184 (K): CB 32.747 32.747 33.132 -0.385 RESID 184 (K): H 7.898 7.898 8.616 -0.718 RESID 185 (M): N 120.834 120.834 119.737 1.097 RESID 185 (M): HA 5.000 5.000 4.894 0.106 RESID 185 (M): C 172.762 172.762 174.088 -1.326 RESID 185 (M): CA 55.185 55.185 54.447 0.738 RESID 185 (M): CB 36.008 36.008 37.196 -1.188 RESID 185 (M): H 8.481 8.481 8.434 0.047 RESID 186 (L): N 124.482 124.482 122.152 2.330 RESID 186 (L): HA 4.770 4.770 5.519 -0.749 RESID 186 (L): C 174.660 174.660 174.183 0.477 RESID 186 (L): CA 53.267 53.267 53.603 -0.336 RESID 186 (L): CB 45.792 45.792 46.514 -0.722 RESID 186 (L): H 8.988 8.988 8.539 0.449 RESID 187 (L): N 127.927 127.927 121.730 6.197 RESID 187 (L): HA 4.900 4.900 5.811 -0.911 RESID 187 (L): C 174.660 174.660 175.595 -0.935 RESID 187 (L): CA 53.952 53.952 52.777 1.175 RESID 187 (L): CB 42.857 42.857 44.473 -1.616 RESID 187 (L): H 8.913 8.913 8.633 0.280 RESID 188 (V): N 127.959 127.959 119.602 8.357 RESID 188 (V): HA 5.089 5.089 4.850 0.239 RESID 188 (V): C 174.814 174.814 175.453 -0.639 RESID 188 (V): CA 60.750 60.750 61.149 -0.399 RESID 188 (V): CB 33.073 33.073 34.902 -1.829 RESID 188 (V): H 9.606 9.606 8.938 0.668 RESID 189 (Y): N 123.271 123.271 123.957 -0.686 RESID 189 (Y): HA 5.052 5.052 4.877 0.175 RESID 189 (Y): C 172.609 172.609 175.419 -2.810 RESID 189 (Y): CA 55.825 55.825 56.011 -0.186 RESID 189 (Y): CB 38.943 38.943 40.855 -1.912 RESID 189 (Y): H 9.002 9.002 9.071 -0.069 RESID 190 (D): N 120.068 120.068 123.185 -3.117 RESID 190 (D): HA 4.382 4.382 4.369 0.013 RESID 190 (D): C 176.790 176.790 176.089 0.701 RESID 190 (D): CA 55.733 55.733 55.507 0.226 RESID 190 (D): CB 38.617 38.617 40.525 -1.908 RESID 190 (D): H 9.198 9.198 8.502 0.696 RESID 191 (L): N 113.315 113.315 115.030 -1.715 RESID 191 (L): HA 3.521 3.521 4.228 -0.707 RESID 191 (L): C 178.121 178.121 177.676 0.445 RESID 191 (L): CA 58.199 58.199 57.411 0.788 RESID 191 (L): CB 41.878 41.878 40.758 1.120 RESID 191 (L): H 8.081 8.081 8.353 -0.272 RESID 192 (Y): N 110.419 110.419 115.200 -4.781 RESID 192 (Y): HA 4.270 4.270 4.578 -0.308 RESID 192 (Y): C 175.506 175.506 175.803 -0.297 RESID 192 (Y): CA 58.291 58.291 57.037 1.254 RESID 192 (Y): CB 36.008 36.008 37.816 -1.808 RESID 192 (Y): H 7.736 7.736 8.463 -0.727 RESID 193 (L): N 118.193 118.193 121.254 -3.061 RESID 193 (L): HA 4.224 4.224 4.155 0.069 RESID 193 (L): C 177.967 177.967 175.543 2.424 RESID 193 (L): CA 54.865 54.865 54.039 0.826 RESID 193 (L): CB 41.226 41.226 42.233 -1.007 RESID 193 (L): H 7.306 7.306 7.464 -0.158 RESID 194 (S): N 113.458 113.458 115.682 -2.224 RESID 194 (S): HA 4.900 4.900 4.801 0.099 RESID 194 (S): CA 55.011 55.011 57.459 -2.448 RESID 194 (S): CB 64.197 64.197 63.376 0.821 RESID 194 (S): H 7.501 7.501 7.340 0.161 RESID 195 (P): HA 4.195 4.195 3.927 0.268 RESID 195 (P): C 175.762 175.762 178.110 -2.348 RESID 195 (P): CA 64.441 64.441 65.546 -1.105 RESID 195 (P): CB 31.769 31.769 31.863 -0.095 RESID 196 (K): N 115.802 115.802 115.326 0.476 RESID 196 (K): HA 4.045 4.045 4.096 -0.051 RESID 196 (K): C 177.513 177.513 177.269 0.244 RESID 196 (K): CA 57.575 57.575 58.717 -1.142 RESID 196 (K): CB 32.095 32.095 31.877 0.218 RESID 196 (K): H 7.687 7.687 8.148 -0.461 RESID 197 (L): N 117.646 117.646 119.003 -1.357 RESID 197 (L): HA 4.130 4.130 4.326 -0.196 RESID 197 (L): C 177.865 177.865 177.466 0.399 RESID 197 (L): CA 55.596 55.596 56.422 -0.826 RESID 197 (L): CB 41.552 41.552 43.029 -1.477 RESID 197 (L): H 7.414 7.414 7.629 -0.215 RESID 198 (W): N 119.794 119.794 117.412 2.382 RESID 198 (W): HA 4.474 4.474 4.440 0.034 RESID 198 (W): C 177.813 177.813 176.911 0.902 RESID 198 (W): CA 59.204 59.204 58.676 0.528 RESID 198 (W): CB 28.834 28.834 28.926 -0.092 RESID 198 (W): H 7.758 7.758 8.517 -0.759 RESID 199 (A): N 120.459 120.459 122.042 -1.583 RESID 199 (A): HA 3.924 3.924 3.146 0.778 RESID 199 (A): C 177.201 177.201 178.613 -1.412 RESID 199 (A): CA 53.587 53.587 53.329 0.258 RESID 199 (A): CB 18.072 18.072 18.007 0.065 RESID 199 (A): H 7.777 7.777 6.590 1.187 RESID 200 (L): N 117.255 117.255 118.043 -0.788 RESID 200 (L): HA 4.151 4.151 4.023 0.128 RESID 200 (L): C 176.813 176.813 175.770 1.043 RESID 200 (L): CA 55.322 55.322 54.742 0.579 RESID 200 (L): CB 41.878 41.878 42.342 -0.464 RESID 200 (L): H 7.697 7.697 7.589 0.108 RESID 201 (A): N 121.005 121.005 120.142 0.863 RESID 201 (A): HA 4.052 4.052 4.058 -0.006 RESID 201 (A): C 178.326 178.326 177.149 1.177 RESID 201 (A): CA 52.491 52.491 52.540 -0.049 RESID 201 (A): CB 19.050 19.050 17.578 1.472 RESID 201 (A): H 7.540 7.540 7.470 0.070 RESID 202 (T): N 113.505 113.505 117.831 -4.326 RESID 202 (T): HA 4.387 4.387 4.509 -0.122 RESID 202 (T): CA 60.118 60.118 60.730 -0.612 RESID 202 (T): CB 69.218 69.218 69.381 -0.163 RESID 202 (T): H 7.554 7.554 8.227 -0.673 RESID 206 (N): HA 4.760 4.760 4.812 -0.052 RESID 206 (N): CA 52.530 52.530 53.788 -1.258 RESID 206 (N): CB 41.380 41.380 40.807 0.573 RESID 207 (G): C 173.788 173.788 174.086 -0.298 RESID 207 (G): CA 45.097 45.097 44.405 0.692 RESID 208 (R): N 120.021 120.021 123.764 -3.743 RESID 208 (R): C 176.737 176.737 177.892 -1.155 RESID 208 (R): CA 54.980 54.980 57.322 -2.342 RESID 208 (R): CB 33.065 33.065 30.812 2.253 RESID 208 (R): H 8.282 8.282 7.985 0.297 RESID 209 (V): N 120.068 120.068 121.388 -1.320 RESID 209 (V): HA 3.751 3.751 3.675 0.076 RESID 209 (V): C 176.839 176.839 177.298 -0.459 RESID 209 (V): CA 65.005 65.005 66.037 -1.032 RESID 209 (V): CB 30.138 30.138 31.932 -1.794 RESID 209 (V): H 8.003 8.003 8.822 -0.819 RESID 210 (Q): N 121.364 121.364 118.504 2.860 RESID 210 (Q): HA 3.990 3.990 3.993 -0.003 RESID 210 (Q): C 177.608 177.608 178.063 -0.455 RESID 210 (Q): CA 59.707 59.707 59.384 0.323 RESID 210 (Q): CB 27.855 27.855 27.971 -0.116 RESID 210 (Q): H 8.416 8.416 8.233 0.183 RESID 211 (E): N 119.489 119.489 119.546 -0.057 RESID 211 (E): C 177.788 177.788 178.925 -1.137 RESID 211 (E): CA 59.387 59.387 59.431 -0.044 RESID 211 (E): CB 34.930 34.930 29.603 5.327 RESID 211 (E): H 8.258 8.258 8.284 -0.026 RESID 212 (K): N 118.864 118.864 119.118 -0.254 RESID 212 (K): HA 3.934 3.934 4.082 -0.148 RESID 212 (K): C 179.249 179.249 179.409 -0.160 RESID 212 (K): CA 59.296 59.296 59.395 -0.099 RESID 212 (K): CB 32.421 32.421 32.379 0.042 RESID 212 (K): H 7.765 7.765 7.632 0.133 RESID 213 (V): N 121.662 121.662 115.750 5.912 RESID 213 (V): HA 3.505 3.505 3.866 -0.361 RESID 213 (V): C 177.634 177.634 178.048 -0.414 RESID 213 (V): CA 66.905 66.905 66.135 0.770 RESID 213 (V): CB 31.443 31.443 31.774 -0.331 RESID 213 (V): H 8.085 8.085 8.244 -0.159 RESID 214 (M): N 117.927 117.927 119.445 -1.518 RESID 214 (M): HA 3.676 3.676 4.293 -0.617 RESID 214 (M): C 176.813 176.813 178.834 -2.021 RESID 214 (M): CA 61.112 61.112 58.029 3.083 RESID 214 (M): CB 29.812 29.812 31.687 -1.875 RESID 214 (M): H 8.297 8.297 7.781 0.516 RESID 215 (E): N 117.912 117.912 120.125 -2.213 RESID 215 (E): HA 3.674 3.674 4.088 -0.414 RESID 215 (E): C 178.224 178.224 178.893 -0.669 RESID 215 (E): CA 59.707 59.707 59.593 0.114 RESID 215 (E): CB 29.160 29.160 29.605 -0.445 RESID 215 (E): H 8.405 8.405 8.787 -0.382 RESID 216 (H): N 118.381 118.381 118.645 -0.264 RESID 216 (H): HA 4.234 4.234 4.341 -0.107 RESID 216 (H): C 177.506 177.506 178.030 -0.524 RESID 216 (H): CA 60.031 60.031 59.776 0.254 RESID 216 (H): CB 30.464 30.464 29.805 0.659 RESID 216 (H): H 7.967 7.967 7.860 0.107 RESID 217 (L): N 117.209 117.209 119.752 -2.543 RESID 217 (L): HA 3.890 3.890 3.930 -0.040 RESID 217 (L): CA 57.895 57.895 57.424 0.471 RESID 217 (L): CB 41.552 41.552 41.342 0.210 RESID 217 (L): H 8.273 8.273 8.036 0.237 RESID 218 (L): N 122.302 122.302 119.826 2.476 RESID 218 (L): HA 4.009 4.009 4.023 -0.014 RESID 218 (L): C 177.096 177.096 178.472 -1.376 RESID 218 (L): CA 60.750 60.750 58.101 2.649 RESID 218 (L): CB 39.269 39.269 41.027 -1.758 RESID 218 (L): H 9.017 9.017 7.433 1.585 RESID 219 (K): N 112.614 112.614 116.826 -4.212 RESID 219 (K): HA 3.858 3.858 3.921 -0.063 RESID 219 (K): C 179.121 179.121 179.047 0.074 RESID 219 (K): CA 58.573 58.573 59.281 -0.708 RESID 219 (K): CB 32.095 32.095 32.355 -0.260 RESID 219 (K): H 7.581 7.581 7.303 0.278 RESID 220 (L): N 120.068 120.068 120.421 -0.353 RESID 220 (L): HA 3.812 3.812 3.732 0.080 RESID 220 (L): C 178.711 178.711 178.057 0.654 RESID 220 (L): CA 57.423 57.423 58.009 -0.586 RESID 220 (L): CB 42.531 42.531 42.080 0.452 RESID 220 (L): H 8.175 8.175 7.348 0.827 RESID 221 (F): N 112.614 112.614 115.590 -2.976 RESID 221 (F): HA 4.880 4.880 3.990 0.890 RESID 221 (F): C 177.788 177.788 176.985 0.803 RESID 221 (F): CA 61.077 61.077 58.077 3.000 RESID 221 (F): CB 38.291 38.291 37.919 0.373 RESID 221 (F): H 8.298 8.298 8.637 -0.339 RESID 222 (G): N 109.176 109.176 107.573 1.603 RESID 222 (G): C 174.890 174.890 175.870 -0.980 RESID 222 (G): CA 46.118 46.118 45.929 0.188 RESID 222 (G): H 8.115 8.115 7.567 0.548 RESID 223 (T): N 111.083 111.083 117.921 -6.838 RESID 223 (T): HA 3.722 3.722 3.930 -0.208 RESID 223 (T): C 175.378 175.378 175.752 -0.374 RESID 223 (T): CA 63.863 63.863 65.537 -1.674 RESID 223 (T): CB 68.684 68.684 68.845 -0.161 RESID 223 (T): H 6.838 6.838 7.726 -0.888 RESID 224 (F): N 118.193 118.193 116.332 1.861 RESID 224 (F): HA 4.208 4.208 4.779 -0.571 RESID 224 (F): C 175.198 175.198 174.642 0.556 RESID 224 (F): CA 60.026 60.026 55.794 4.232 RESID 224 (F): CB 39.269 39.269 39.691 -0.423 RESID 224 (F): H 7.551 7.551 6.912 0.639 RESID 225 (G): N 104.176 104.176 108.104 -3.928 RESID 225 (G): C 170.167 170.167 173.881 -3.714 RESID 225 (G): CA 44.487 44.487 45.128 -0.641 RESID 225 (G): H 7.402 7.402 7.224 0.178 RESID 226 (V): N 116.708 116.708 123.300 -6.592 RESID 226 (V): HA 3.904 3.904 4.060 -0.156 RESID 226 (V): C 177.044 177.044 176.182 0.862 RESID 226 (V): CA 64.045 64.045 63.121 0.923 RESID 226 (V): CB 32.421 32.421 32.502 -0.081 RESID 226 (V): H 8.049 8.049 8.401 -0.352 RESID 227 (I): N 131.052 131.052 122.651 8.401 RESID 227 (I): HA 4.026 4.026 4.483 -0.457 RESID 227 (I): C 166.403 166.403 175.974 -9.571 RESID 227 (I): CA 60.848 60.848 60.405 0.443 RESID 227 (I): CB 39.596 39.596 39.364 0.232 RESID 227 (I): H 8.704 8.704 8.240 0.464 RESID 228 (S): N 122.302 122.302 122.494 -0.192 RESID 228 (S): HA 4.400 4.400 4.448 -0.048 RESID 228 (S): C 176.147 176.147 174.355 1.792 RESID 228 (S): CA 59.492 59.492 60.227 -0.735 RESID 228 (S): CB 64.649 64.649 63.834 0.815 RESID 228 (S): H 8.995 8.995 8.891 0.104 RESID 229 (S): N 112.301 112.301 115.368 -3.067 RESID 229 (S): HA 5.201 5.201 4.639 0.562 RESID 229 (S): C 171.891 171.891 172.021 -0.130 RESID 229 (S): CA 57.651 57.651 58.452 -0.801 RESID 229 (S): CB 65.159 65.159 65.567 -0.408 RESID 229 (S): H 7.565 7.565 7.420 0.145 RESID 230 (V): N 120.457 120.457 120.261 0.196 RESID 230 (V): HA 4.950 4.950 5.124 -0.174 RESID 230 (V): C 172.891 172.891 174.991 -2.100 RESID 230 (V): CA 60.848 60.848 60.347 0.501 RESID 230 (V): CB 35.030 35.030 32.540 2.490 RESID 230 (V): H 8.145 8.145 8.394 -0.249 RESID 231 (R): N 124.802 124.802 127.966 -3.164 RESID 231 (R): HA 5.161 5.161 4.690 0.471 RESID 231 (R): C 174.634 174.634 174.684 -0.050 RESID 231 (R): CA 54.317 54.317 54.566 -0.248 RESID 231 (R): CB 34.704 34.704 32.056 2.648 RESID 231 (R): H 8.307 8.307 9.114 -0.807 RESID 232 (I): N 124.177 124.177 126.309 -2.132 RESID 232 (I): HA 4.720 4.720 4.247 0.473 RESID 232 (I): C 175.403 175.403 174.642 0.761 RESID 232 (I): CA 58.216 58.216 60.565 -2.349 RESID 232 (I): CB 37.965 37.965 39.552 -1.587 RESID 232 (I): H 8.624 8.624 8.683 -0.059 RESID 233 (L): N 130.150 130.150 128.593 1.557 RESID 233 (L): HA 4.730 4.730 4.930 -0.200 RESID 233 (L): C 175.096 175.096 175.142 -0.046 RESID 233 (L): CA 53.404 53.404 53.624 -0.220 RESID 233 (L): CB 42.205 42.205 43.973 -1.768 RESID 233 (L): H 9.283 9.283 8.571 0.712 RESID 234 (K): N 123.239 123.239 121.478 1.761 RESID 234 (K): HA 4.639 4.639 4.626 0.013 RESID 234 (K): CA 53.404 53.404 53.121 0.283 RESID 234 (K): CB 33.399 33.399 31.433 1.966 RESID 234 (K): H 8.420 8.420 8.506 -0.086 RESID 235 (P): HA 3.893 3.893 4.211 -0.318 RESID 235 (P): C 177.019 177.019 177.525 -0.506 RESID 235 (P): CA 63.550 63.550 63.676 -0.126 RESID 235 (P): CB 32.747 32.747 31.685 1.062 RESID 236 (G): N 110.426 110.426 107.610 2.816 RESID 236 (G): C 174.112 174.112 174.251 -0.139 RESID 236 (G): CA 45.466 45.466 45.802 -0.336 RESID 236 (G): H 8.623 8.623 8.721 -0.098 RESID 237 (R): N 118.583 118.583 118.697 -0.114 RESID 237 (R): HA 4.113 4.113 4.536 -0.423 RESID 237 (R): C 176.096 176.096 175.238 0.858 RESID 237 (R): CA 56.820 56.820 54.034 2.786 RESID 237 (R): CB 31.116 31.116 32.059 -0.943 RESID 237 (R): H 7.355 7.355 7.349 0.006 RESID 238 (E): N 122.334 122.334 121.665 0.669 RESID 238 (E): HA 4.059 4.059 4.158 -0.099 RESID 238 (E): C 176.455 176.455 175.592 0.863 RESID 238 (E): CA 57.012 57.012 57.694 -0.681 RESID 238 (E): CB 29.812 29.812 28.978 0.834 RESID 238 (E): H 8.593 8.593 8.505 0.088 RESID 239 (L): N 126.357 126.357 126.696 -0.339 RESID 239 (L): HA 4.650 4.650 4.730 -0.080 RESID 239 (L): CA 52.125 52.125 51.638 0.487 RESID 239 (L): CB 43.183 43.183 43.009 0.174 RESID 239 (L): H 8.577 8.577 7.943 0.634 RESID 240 (P): HA 4.261 4.261 4.660 -0.399 RESID 240 (P): CA 65.000 65.000 61.950 3.050 RESID 240 (P): CB 34.052 34.052 31.314 2.738 RESID 241 (P): C 178.352 178.352 178.503 -0.151 RESID 241 (P): CA 65.470 65.470 65.793 -0.324 RESID 241 (P): CB 31.830 31.830 31.689 0.140 RESID 242 (D): N 115.107 115.107 116.245 -1.138 RESID 242 (D): HA 4.286 4.286 4.402 -0.116 RESID 242 (D): CA 56.555 56.555 57.560 -1.005 RESID 242 (D): CB 39.269 39.269 40.475 -1.206 RESID 242 (D): H 8.947 8.947 8.676 0.271 RESID 243 (I): N 117.646 117.646 115.038 2.608 RESID 243 (I): HA 4.036 4.036 4.371 -0.335 RESID 243 (I): C 177.737 177.737 177.811 -0.074 RESID 243 (I): CA 60.437 60.437 61.826 -1.389 RESID 243 (I): CB 36.660 36.660 37.714 -1.054 RESID 243 (I): H 7.340 7.340 7.799 -0.459 RESID 244 (R): N 122.334 122.334 121.601 0.733 RESID 244 (R): HA 3.808 3.808 3.946 -0.138 RESID 244 (R): C 178.608 178.608 177.863 0.745 RESID 244 (R): CA 59.752 59.752 59.570 0.182 RESID 244 (R): CB 29.486 29.486 29.607 -0.121 RESID 244 (R): H 8.208 8.208 8.731 -0.523 RESID 245 (R): N 115.739 115.739 117.352 -1.613 RESID 245 (R): CA 58.885 58.885 58.203 0.682 RESID 245 (R): H 7.732 7.732 7.626 0.106 RESID 246 (I): N 113.896 113.896 117.978 -4.082 RESID 246 (I): HA 4.330 4.330 4.027 0.303 RESID 246 (I): C 177.557 177.557 176.835 0.722 RESID 246 (I): CA 62.858 62.858 63.488 -0.630 RESID 246 (I): CB 38.617 38.617 38.845 -0.228 RESID 246 (I): H 7.475 7.475 7.589 -0.114 RESID 247 (S): N 116.318 116.318 115.232 1.086 RESID 247 (S): HA 4.166 4.166 3.191 0.975 RESID 247 (S): C 175.173 175.173 175.210 -0.037 RESID 247 (S): CA 61.305 61.305 60.976 0.329 RESID 247 (S): CB 62.915 62.915 62.522 0.393 RESID 247 (S): H 7.880 7.880 8.403 -0.523 RESID 248 (S): N 115.771 115.771 112.568 3.203 RESID 248 (S): HA 4.115 4.115 4.228 -0.113 RESID 248 (S): C 174.839 174.839 175.249 -0.410 RESID 248 (S): CA 60.666 60.666 58.758 1.907 RESID 248 (S): CB 62.702 62.702 62.632 0.070 RESID 248 (S): H 7.752 7.752 7.376 0.376 RESID 249 (R): N 119.130 119.130 120.218 -1.088 RESID 249 (R): HA 4.350 4.350 4.301 0.049 RESID 249 (R): C 175.275 175.275 177.975 -2.700 RESID 249 (R): CA 56.464 56.464 56.581 -0.117 RESID 249 (R): CB 30.764 30.764 31.442 -0.678 RESID 249 (R): H 7.372 7.372 7.117 0.255 RESID 250 (Y): N 119.130 119.130 119.287 -0.157 RESID 250 (Y): HA 4.620 4.620 4.706 -0.086 RESID 250 (Y): CA 56.647 56.647 54.289 2.358 RESID 250 (Y): CB 37.965 37.965 36.084 1.881 RESID 250 (Y): H 7.530 7.530 7.088 0.442 RESID 251 (S): HA 4.100 4.100 4.322 -0.222 RESID 251 (S): C 175.583 175.583 174.930 0.653 RESID 251 (S): CA 60.670 60.670 60.242 0.428 RESID 251 (S): CB 62.700 62.700 63.255 -0.555 RESID 252 (Q): N 121.396 121.396 122.199 -0.803 RESID 252 (Q): HA 4.140 4.140 4.409 -0.269 RESID 252 (Q): C 177.480 177.480 175.634 1.846 RESID 252 (Q): CA 59.204 59.204 56.268 2.936 RESID 252 (Q): CB 26.877 26.877 28.864 -1.988 RESID 252 (Q): H 9.316 9.316 8.893 0.423 RESID 253 (V): N 117.255 117.255 119.738 -2.483 RESID 253 (V): HA 3.768 3.768 4.241 -0.473 RESID 253 (V): C 176.352 176.352 176.125 0.227 RESID 253 (V): CA 64.639 64.639 62.132 2.507 RESID 253 (V): CB 30.464 30.464 30.727 -0.263 RESID 253 (V): H 7.540 7.540 8.234 -0.694 RESID 254 (G): N 113.552 113.552 107.712 5.840 RESID 254 (G): C 174.705 174.705 173.794 0.911 RESID 254 (G): CA 44.813 44.813 46.323 -1.510 RESID 254 (G): H 8.972 8.972 8.226 0.746 RESID 255 (T): N 108.544 108.544 111.537 -2.993 RESID 255 (T): HA 4.470 4.470 4.380 0.090 RESID 255 (T): C 177.022 177.022 172.475 4.547 RESID 255 (T): CA 61.930 61.930 61.676 0.254 RESID 255 (T): CB 70.834 70.834 70.693 0.141 RESID 255 (T): H 7.520 7.520 7.413 0.107 RESID 256 (Q): N 119.130 119.130 120.871 -1.741 RESID 256 (Q): HA 4.800 4.800 4.542 0.258 RESID 256 (Q): C 174.198 174.198 173.709 0.489 RESID 256 (Q): CA 54.135 54.135 55.365 -1.230 RESID 256 (Q): CB 32.473 32.473 30.212 2.260 RESID 256 (Q): H 8.101 8.101 8.497 -0.396 RESID 257 (E): N 123.271 123.271 123.392 -0.121 RESID 257 (E): HA 4.770 4.770 4.586 0.184 RESID 257 (E): C 175.326 175.326 174.526 0.800 RESID 257 (E): CA 57.743 57.743 56.018 1.725 RESID 257 (E): CB 29.486 29.486 33.093 -3.607 RESID 257 (E): H 9.027 9.027 8.436 0.591 RESID 258 (C): N 121.396 121.396 122.089 -0.693 RESID 258 (C): HA 5.250 5.250 5.182 0.068 RESID 258 (C): C 172.121 172.121 172.657 -0.536 RESID 258 (C): CA 57.103 57.103 57.699 -0.596 RESID 258 (C): CB 31.443 31.443 32.645 -1.202 RESID 258 (C): H 8.492 8.492 8.335 0.157 RESID 259 (A): N 121.396 121.396 124.725 -3.329 RESID 259 (A): HA 5.613 5.613 5.145 0.468 RESID 259 (A): C 175.788 175.788 176.130 -0.342 RESID 259 (A): CA 50.116 50.116 50.175 -0.059 RESID 259 (A): CB 23.616 23.616 22.006 1.611 RESID 259 (A): H 9.405 9.405 8.495 0.910 RESID 260 (I): N 118.552 118.552 123.946 -5.394 RESID 260 (I): HA 5.087 5.087 4.669 0.418 RESID 260 (I): C 176.096 176.096 175.314 0.782 RESID 260 (I): CA 59.478 59.478 60.718 -1.240 RESID 260 (I): CB 39.922 39.922 38.825 1.097 RESID 260 (I): H 8.916 8.916 9.195 -0.279 RESID 261 (V): N 130.115 130.115 123.318 6.797 RESID 261 (V): HA 4.241 4.241 5.023 -0.782 RESID 261 (V): C 172.916 172.916 174.382 -1.466 RESID 261 (V): CA 61.259 61.259 59.325 1.933 RESID 261 (V): CB 33.399 33.399 34.420 -1.021 RESID 261 (V): H 8.961 8.961 9.197 -0.236 RESID 262 (E): N 127.615 127.615 125.228 2.387 RESID 262 (E): HA 5.036 5.036 4.515 0.521 RESID 262 (E): C 175.173 175.173 175.236 -0.063 RESID 262 (E): CA 54.089 54.089 54.505 -0.416 RESID 262 (E): CB 33.073 33.073 31.705 1.368 RESID 262 (E): H 8.582 8.582 8.194 0.388 RESID 263 (F): N 126.365 126.365 122.269 4.096 RESID 263 (F): HA 4.750 4.750 4.719 0.031 RESID 263 (F): C 175.608 175.608 177.053 -1.445 RESID 263 (F): CA 58.154 58.154 57.522 0.632 RESID 263 (F): CB 40.900 40.900 40.005 0.895 RESID 263 (F): H 8.881 8.881 8.156 0.725 RESID 264 (E): N 119.130 119.130 118.234 0.896 RESID 264 (E): HA 4.036 4.036 4.184 -0.148 RESID 264 (E): C 177.096 177.096 176.498 0.598 RESID 264 (E): CA 59.798 59.798 58.987 0.811 RESID 264 (E): CB 30.464 30.464 30.261 0.203 RESID 264 (E): H 8.202 8.202 9.062 -0.860 RESID 265 (E): N 115.771 115.771 113.858 1.913 RESID 265 (E): HA 4.830 4.830 4.549 0.281 RESID 265 (E): C 176.762 176.762 174.964 1.798 RESID 265 (E): CA 53.861 53.861 55.705 -1.844 RESID 265 (E): CB 31.769 31.769 32.337 -0.568 RESID 265 (E): H 8.793 8.793 7.686 1.107 RESID 266 (V): N 123.818 123.818 122.351 1.467 RESID 266 (V): HA 3.572 3.572 3.868 -0.296 RESID 266 (V): C 177.096 177.096 176.527 0.569 RESID 266 (V): CA 65.690 65.690 64.824 0.866 RESID 266 (V): CB 31.443 31.443 32.062 -0.619 RESID 266 (V): H 8.857 8.857 8.529 0.328 RESID 267 (E): N 117.919 117.919 118.394 -0.475 RESID 267 (E): HA 3.794 3.794 4.098 -0.304 RESID 267 (E): C 178.326 178.326 178.053 0.273 RESID 267 (E): CA 60.346 60.346 59.151 1.196 RESID 267 (E): CB 28.834 28.834 29.050 -0.216 RESID 267 (E): H 8.935 8.935 8.941 -0.006 RESID 268 (A): N 120.068 120.068 123.000 -2.932 RESID 268 (A): HA 3.861 3.861 4.239 -0.378 RESID 268 (A): C 177.249 177.249 178.530 -1.281 RESID 268 (A): CA 54.683 54.683 54.464 0.219 RESID 268 (A): CB 20.355 20.355 18.668 1.687 RESID 268 (A): H 6.609 6.609 7.557 -0.948 RESID 269 (A): N 119.794 119.794 120.223 -0.429 RESID 269 (A): HA 2.975 2.975 3.669 -0.694 RESID 269 (A): C 179.249 179.249 179.501 -0.252 RESID 269 (A): CA 54.683 54.683 54.400 0.283 RESID 269 (A): CB 17.746 17.746 18.612 -0.866 RESID 269 (A): H 6.555 6.555 7.440 -0.885 RESID 270 (I): N 116.982 116.982 119.516 -2.534 RESID 270 (I): HA 3.534 3.534 3.579 -0.045 RESID 270 (I): C 178.660 178.660 177.773 0.887 RESID 270 (I): CA 65.507 65.507 65.459 0.048 RESID 270 (I): CB 37.965 37.965 37.933 0.032 RESID 270 (I): H 8.000 8.000 8.782 -0.782 RESID 271 (K): N 119.794 119.794 119.265 0.529 RESID 271 (K): HA 3.945 3.945 3.939 0.006 RESID 271 (K): C 179.377 179.377 178.702 0.675 RESID 271 (K): CA 59.204 59.204 59.054 0.150 RESID 271 (K): CB 32.095 32.095 31.930 0.165 RESID 271 (K): H 7.625 7.625 7.421 0.204 RESID 272 (A): N 123.818 123.818 121.173 2.645 RESID 272 (A): HA 2.546 2.546 3.247 -0.701 RESID 272 (A): C 175.121 175.121 178.512 -3.391 RESID 272 (A): CA 54.691 54.691 54.663 0.028 RESID 272 (A): CB 20.028 20.028 18.041 1.986 RESID 272 (A): H 8.074 8.074 7.280 0.794 RESID 273 (H): N 118.193 118.193 119.434 -1.241 RESID 273 (H): HA 3.809 3.809 4.088 -0.279 RESID 273 (H): C 176.839 176.839 177.376 -0.537 RESID 273 (H): CA 60.620 60.620 60.313 0.307 RESID 273 (H): CB 30.464 30.464 29.754 0.710 RESID 273 (H): H 8.235 8.235 8.701 -0.466 RESID 274 (E): N 117.919 117.919 118.390 -0.471 RESID 274 (E): HA 3.688 3.688 4.038 -0.350 RESID 274 (E): C 179.454 179.454 179.112 0.342 RESID 274 (E): CA 59.570 59.570 60.000 -0.430 RESID 274 (E): CB 29.160 29.160 29.440 -0.280 RESID 274 (E): H 8.402 8.402 8.103 0.299 RESID 275 (F): N 120.459 120.459 119.588 0.871 RESID 275 (F): HA 4.306 4.306 4.208 0.098 RESID 275 (F): C 177.249 177.249 177.309 -0.060 RESID 275 (F): CA 60.620 60.620 60.748 -0.128 RESID 275 (F): CB 39.596 39.596 38.913 0.683 RESID 275 (F): H 7.875 7.875 7.470 0.405 RESID 276 (M): N 117.646 117.646 119.687 -2.041 RESID 276 (M): HA 4.149 4.149 3.758 0.391 RESID 276 (M): C 175.429 175.429 178.137 -2.708 RESID 276 (M): CA 55.870 55.870 59.718 -3.848 RESID 276 (M): CB 30.138 30.138 33.394 -3.256 RESID 276 (M): H 7.911 7.911 8.390 -0.479 RESID 277 (I): N 121.052 121.052 116.603 4.449 RESID 277 (I): HA 3.729 3.729 3.558 0.171 RESID 277 (I): C 178.513 178.513 177.602 0.911 RESID 277 (I): CA 64.548 64.548 64.987 -0.439 RESID 277 (I): CB 37.313 37.313 36.881 0.432 RESID 277 (I): H 8.040 8.040 8.568 -0.528 RESID 278 (T): N 114.489 114.489 115.677 -1.188 RESID 278 (T): HA 3.995 3.995 3.967 0.028 RESID 278 (T): C 175.198 175.198 176.057 -0.859 RESID 278 (T): CA 65.324 65.324 65.520 -0.196 RESID 278 (T): CB 69.110 69.110 68.416 0.694 RESID 278 (T): H 7.565 7.565 8.038 -0.473 RESID 279 (E): N 121.005 121.005 118.026 2.979 RESID 279 (E): HA 4.134 4.134 4.183 -0.049 RESID 279 (E): C 173.814 173.814 177.794 -3.980 RESID 279 (E): CA 57.651 57.651 57.540 0.111 RESID 279 (E): CB 29.486 29.486 29.682 -0.196 RESID 279 (E): H 7.920 7.920 7.375 0.545 RESID 280 (S): N 112.567 112.567 114.166 -1.599 RESID 280 (S): HA 4.212 4.212 4.094 0.118 RESID 280 (S): C 177.813 177.813 175.238 2.575 RESID 280 (S): CA 56.480 56.480 60.706 -4.226 RESID 280 (S): CB 65.295 65.295 63.116 2.179 RESID 280 (S): H 7.565 7.565 7.885 -0.320 RESID 281 (Q): N 120.732 120.732 120.780 -0.048 RESID 281 (Q): HA 4.212 4.212 4.117 0.095 RESID 281 (Q): C 176.660 176.660 176.490 0.170 RESID 281 (Q): CA 56.555 56.555 57.907 -1.352 RESID 281 (Q): CB 27.855 27.855 29.114 -1.259 RESID 281 (Q): H 7.522 7.522 7.215 0.307 RESID 282 (G): N 111.364 111.364 109.936 1.428 RESID 282 (G): C 173.608 173.608 174.199 -0.591 RESID 282 (G): CA 45.466 45.466 45.177 0.289 RESID 282 (G): H 8.518 8.518 8.603 -0.085 RESID 283 (K): N 118.583 118.583 121.451 -2.868 RESID 283 (K): C 175.480 175.480 175.015 0.465 RESID 283 (K): CA 55.596 55.596 55.138 0.458 RESID 283 (K): CB 33.755 33.755 34.128 -0.373 RESID 283 (K): H 7.599 7.599 7.390 0.209 RESID 284 (E): N 120.068 120.068 117.991 2.077 RESID 284 (E): HA 4.323 4.323 4.587 -0.264 RESID 284 (E): CA 56.327 56.327 55.238 1.089 RESID 284 (E): CB 29.486 29.486 28.848 0.638 RESID 284 (E): H 8.374 8.374 8.524 -0.150 RESID 285 (N): N 120.068 120.068 118.959 1.109 RESID 285 (N): HA 4.660 4.660 5.295 -0.635 RESID 285 (N): C 174.596 174.596 175.170 -0.574 RESID 285 (N): CA 51.440 51.440 51.256 0.184 RESID 285 (N): CB 41.226 41.226 41.863 -0.637 RESID 285 (N): H 7.949 7.949 7.721 0.228 RESID 286 (M): N 119.130 119.130 119.720 -0.590 RESID 286 (M): HA 4.398 4.398 4.731 -0.333 RESID 286 (M): C 173.429 173.429 175.734 -2.305 RESID 286 (M): CA 56.236 56.236 57.589 -1.353 RESID 286 (M): CB 33.725 33.725 31.847 1.878 RESID 286 (M): H 8.199 8.199 8.686 -0.487 RESID 287 (K): N 119.130 119.130 121.151 -2.021 RESID 287 (K): HA 4.444 4.444 4.610 -0.166 RESID 287 (K): C 174.070 174.070 174.153 -0.083 RESID 287 (K): CA 54.500 54.500 54.090 0.410 RESID 287 (K): CB 36.660 36.660 36.469 0.190 RESID 287 (K): H 7.693 7.693 8.384 -0.691 RESID 288 (A): N 117.646 117.646 121.451 -3.805 RESID 288 (A): HA 5.800 5.800 5.325 0.475 RESID 288 (A): C 176.147 176.147 175.424 0.723 RESID 288 (A): CA 50.527 50.527 50.435 0.092 RESID 288 (A): CB 24.268 24.268 22.339 1.929 RESID 288 (A): H 8.194 8.194 7.905 0.289 RESID 289 (V): N 116.982 116.982 116.472 0.510 RESID 289 (V): HA 4.600 4.600 5.009 -0.409 RESID 289 (V): C 173.634 173.634 174.277 -0.643 RESID 289 (V): CA 59.935 59.935 59.898 0.038 RESID 289 (V): CB 35.682 35.682 35.539 0.143 RESID 289 (V): H 9.084 9.084 8.179 0.905 RESID 290 (L): N 127.295 127.295 126.495 0.800 RESID 290 (L): HA 4.400 4.400 4.743 -0.343 RESID 290 (L): C 176.403 176.403 176.419 -0.016 RESID 290 (L): CA 54.363 54.363 54.652 -0.289 RESID 290 (L): CB 41.552 41.552 42.796 -1.244 RESID 290 (L): H 7.734 7.734 8.570 -0.836 RESID 291 (I): N 126.084 126.084 124.380 1.704 RESID 291 (I): HA 3.810 3.810 4.559 -0.749 RESID 291 (I): C 176.711 176.711 173.916 2.795 RESID 291 (I): CA 62.219 62.219 59.776 2.442 RESID 291 (I): CB 37.639 37.639 41.757 -4.118 RESID 291 (I): H 8.189 8.189 9.203 -1.014 RESID 292 (G): N 115.427 115.427 114.690 0.737 RESID 292 (G): C 173.751 173.751 173.476 0.275 RESID 292 (G): CA 45.199 45.199 45.464 -0.265 RESID 292 (G): H 8.358 8.358 8.513 -0.155 RESID 293 (M): N 119.521 119.521 122.909 -3.388 RESID 293 (M): C 175.814 175.814 174.191 1.623 RESID 293 (M): CA 55.231 55.231 55.968 -0.737 RESID 293 (M): CB 33.114 33.114 33.295 -0.181 RESID 293 (M): H 8.286 8.286 8.077 0.209 RESID 294 (K): CA 54.135 54.135 54.628 -0.493 RESID 294 (K): CB 32.313 32.313 31.803 0.510 RESID 294 (K): H 8.297 8.297 8.409 -0.112 N HA C CA CB H RESID 182 (P): ----- -0.083 -0.978 -0.829 -0.257 ----- RESID 183 (S): 2.126 -0.121 -1.551 -0.446 -0.360 -0.099 RESID 184 (K): -6.761 -0.157 3.108 -0.884 -0.385 -0.718 RESID 185 (M): 1.097 0.106 -1.326 0.738 -1.188 0.047 RESID 186 (L): 2.330 -0.749 0.477 -0.336 -0.722 0.449 RESID 187 (L): 6.197 -0.911 -0.935 1.175 -1.616 0.280 RESID 188 (V): 8.357 0.239 -0.639 -0.399 -1.829 0.668 RESID 189 (Y): -0.686 0.175 -2.810 -0.186 -1.912 -0.069 RESID 190 (D): -3.117 0.013 0.701 0.226 -1.908 0.696 RESID 191 (L): -1.715 -0.707 0.445 0.788 1.120 -0.272 RESID 192 (Y): -4.781 -0.308 -0.297 1.254 -1.808 -0.727 RESID 193 (L): -3.061 0.069 2.424 0.826 -1.007 -0.158 RESID 194 (S): -2.224 0.099 ----- -2.448 0.821 0.161 RESID 195 (P): ----- 0.268 -2.348 -1.105 -0.095 ----- RESID 196 (K): 0.476 -0.051 0.244 -1.142 0.218 -0.461 RESID 197 (L): -1.357 -0.196 0.399 -0.826 -1.477 -0.215 RESID 198 (W): 2.382 0.034 0.902 0.528 -0.092 -0.759 RESID 199 (A): -1.583 0.778 -1.412 0.258 0.065 1.187 RESID 200 (L): -0.788 0.128 1.043 0.579 -0.464 0.108 RESID 201 (A): 0.863 -0.006 1.177 -0.049 1.472 0.070 RESID 202 (T): -4.326 -0.122 ----- -0.612 -0.163 -0.673 RESID 206 (N): ----- -0.052 ----- -1.258 0.573 ----- RESID 207 (G): ----- ----- -0.298 0.692 ----- ----- RESID 208 (R): -3.743 ----- -1.155 -2.342 2.253 0.297 RESID 209 (V): -1.320 0.076 -0.459 -1.032 -1.794 -0.819 RESID 210 (Q): 2.860 -0.003 -0.455 0.323 -0.116 0.183 RESID 211 (E): -0.057 ----- -1.137 -0.044 5.327 -0.026 RESID 212 (K): -0.254 -0.148 -0.160 -0.099 0.042 0.133 RESID 213 (V): 5.912 -0.361 -0.414 0.770 -0.331 -0.159 RESID 214 (M): -1.518 -0.617 -2.021 3.083 -1.875 0.516 RESID 215 (E): -2.213 -0.414 -0.669 0.114 -0.445 -0.382 RESID 216 (H): -0.264 -0.107 -0.524 0.254 0.659 0.107 RESID 217 (L): -2.543 -0.040 ----- 0.471 0.210 0.237 RESID 218 (L): 2.476 -0.014 -1.376 2.649 -1.758 1.585 RESID 219 (K): -4.212 -0.063 0.074 -0.708 -0.260 0.278 RESID 220 (L): -0.353 0.080 0.654 -0.586 0.452 0.827 RESID 221 (F): -2.976 0.890 0.803 3.000 0.373 -0.339 RESID 222 (G): 1.603 ----- -0.980 0.188 ----- 0.548 RESID 223 (T): -6.838 -0.208 -0.374 -1.674 -0.161 -0.888 RESID 224 (F): 1.861 -0.571 0.556 4.232 -0.423 0.639 RESID 225 (G): -3.928 ----- -3.714 -0.641 ----- 0.178 RESID 226 (V): -6.592 -0.156 0.862 0.923 -0.081 -0.352 RESID 227 (I): 8.401 -0.457 -9.571 0.443 0.232 0.464 RESID 228 (S): -0.192 -0.048 1.792 -0.735 0.815 0.104 RESID 229 (S): -3.067 0.562 -0.130 -0.801 -0.408 0.145 RESID 230 (V): 0.196 -0.174 -2.100 0.501 2.490 -0.249 RESID 231 (R): -3.164 0.471 -0.050 -0.248 2.648 -0.807 RESID 232 (I): -2.132 0.473 0.761 -2.349 -1.587 -0.059 RESID 233 (L): 1.557 -0.200 -0.046 -0.220 -1.768 0.712 RESID 234 (K): 1.761 0.013 ----- 0.283 1.966 -0.086 RESID 235 (P): ----- -0.318 -0.506 -0.126 1.062 ----- RESID 236 (G): 2.816 ----- -0.139 -0.336 ----- -0.098 RESID 237 (R): -0.114 -0.423 0.858 2.786 -0.943 0.006 RESID 238 (E): 0.669 -0.099 0.863 -0.681 0.834 0.088 RESID 239 (L): -0.339 -0.080 ----- 0.487 0.174 0.634 RESID 240 (P): ----- -0.399 ----- 3.050 2.738 ----- RESID 241 (P): ----- ----- -0.151 -0.324 0.140 ----- RESID 242 (D): -1.138 -0.116 ----- -1.005 -1.206 0.271 RESID 243 (I): 2.608 -0.335 -0.074 -1.389 -1.054 -0.459 RESID 244 (R): 0.733 -0.138 0.745 0.182 -0.121 -0.523 RESID 245 (R): -1.613 ----- ----- 0.682 ----- 0.106 RESID 246 (I): -4.082 0.303 0.722 -0.630 -0.228 -0.114 RESID 247 (S): 1.086 0.975 -0.037 0.329 0.393 -0.523 RESID 248 (S): 3.203 -0.113 -0.410 1.907 0.070 0.376 RESID 249 (R): -1.088 0.049 -2.700 -0.117 -0.678 0.255 RESID 250 (Y): -0.157 -0.086 ----- 2.358 1.881 0.442 RESID 251 (S): ----- -0.222 0.653 0.428 -0.555 ----- RESID 252 (Q): -0.803 -0.269 1.846 2.936 -1.988 0.423 RESID 253 (V): -2.483 -0.473 0.227 2.507 -0.263 -0.694 RESID 254 (G): 5.840 ----- 0.911 -1.510 ----- 0.746 RESID 255 (T): -2.993 0.090 4.547 0.254 0.141 0.107 RESID 256 (Q): -1.741 0.258 0.489 -1.230 2.260 -0.396 RESID 257 (E): -0.121 0.184 0.800 1.725 -3.607 0.591 RESID 258 (C): -0.693 0.068 -0.536 -0.596 -1.202 0.157 RESID 259 (A): -3.329 0.468 -0.342 -0.059 1.611 0.910 RESID 260 (I): -5.394 0.418 0.782 -1.240 1.097 -0.279 RESID 261 (V): 6.797 -0.782 -1.466 1.933 -1.021 -0.236 RESID 262 (E): 2.387 0.521 -0.063 -0.416 1.368 0.388 RESID 263 (F): 4.096 0.031 -1.445 0.632 0.895 0.725 RESID 264 (E): 0.896 -0.148 0.598 0.811 0.203 -0.860 RESID 265 (E): 1.913 0.281 1.798 -1.844 -0.568 1.107 RESID 266 (V): 1.467 -0.296 0.569 0.866 -0.619 0.328 RESID 267 (E): -0.475 -0.304 0.273 1.196 -0.216 -0.006 RESID 268 (A): -2.932 -0.378 -1.281 0.219 1.687 -0.948 RESID 269 (A): -0.429 -0.694 -0.252 0.283 -0.866 -0.885 RESID 270 (I): -2.534 -0.045 0.887 0.048 0.032 -0.782 RESID 271 (K): 0.529 0.006 0.675 0.150 0.165 0.204 RESID 272 (A): 2.645 -0.701 -3.391 0.028 1.986 0.794 RESID 273 (H): -1.241 -0.279 -0.537 0.307 0.710 -0.466 RESID 274 (E): -0.471 -0.350 0.342 -0.430 -0.280 0.299 RESID 275 (F): 0.871 0.098 -0.060 -0.128 0.683 0.405 RESID 276 (M): -2.041 0.391 -2.708 -3.848 -3.256 -0.479 RESID 277 (I): 4.449 0.171 0.911 -0.439 0.432 -0.528 RESID 278 (T): -1.188 0.028 -0.859 -0.196 0.694 -0.473 RESID 279 (E): 2.979 -0.049 -3.980 0.111 -0.196 0.545 RESID 280 (S): -1.599 0.118 2.575 -4.226 2.179 -0.320 RESID 281 (Q): -0.048 0.095 0.170 -1.352 -1.259 0.307 RESID 282 (G): 1.428 ----- -0.591 0.289 ----- -0.085 RESID 283 (K): -2.868 ----- 0.465 0.458 -0.373 0.209 RESID 284 (E): 2.077 -0.264 ----- 1.089 0.638 -0.150 RESID 285 (N): 1.109 -0.635 -0.574 0.184 -0.637 0.228 RESID 286 (M): -0.590 -0.333 -2.305 -1.353 1.878 -0.487 RESID 287 (K): -2.021 -0.166 -0.083 0.410 0.190 -0.691 RESID 288 (A): -3.805 0.475 0.723 0.092 1.929 0.289 RESID 289 (V): 0.510 -0.409 -0.643 0.038 0.143 0.905 RESID 290 (L): 0.800 -0.343 -0.016 -0.289 -1.244 -0.836 RESID 291 (I): 1.704 -0.749 2.795 2.442 -4.118 -1.014 RESID 292 (G): 0.737 ----- 0.275 -0.265 ----- -0.155 RESID 293 (M): -3.388 ----- 1.623 -0.737 -0.181 0.209 RESID 294 (K): ----- ----- ----- -0.493 0.510 -0.112 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 102 Average Difference: 0.213 +/- 2.968 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 109 Average Difference: 0.051 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.686 ppm Count: 98 Average Difference: 0.189 +/- 1.684 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 111 Average Difference: -0.084 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 103 Average Difference: 0.027 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 103 Average Difference: -0.020 +/- 0.527 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 123.159 0.659 RESID 181 (L): HA 4.556 4.556 4.866 -0.310 RESID 181 (L): CA 54.450 54.450 53.819 0.631 RESID 181 (L): CB 41.878 41.878 41.583 0.295 RESID 181 (L): H 8.061 8.061 8.322 -0.261 RESID 182 (P): HA 4.314 4.314 4.333 -0.019 RESID 182 (P): C 175.737 175.737 176.561 -0.824 RESID 182 (P): CA 63.022 63.022 64.068 -1.046 RESID 182 (P): CB 32.040 32.040 32.174 -0.134 RESID 183 (S): N 115.771 115.771 112.385 3.386 RESID 183 (S): HA 4.518 4.518 4.513 0.005 RESID 183 (S): C 171.762 171.762 172.642 -0.880 RESID 183 (S): CA 57.560 57.560 58.086 -0.526 RESID 183 (S): CB 65.372 65.372 64.720 0.652 RESID 183 (S): H 7.681 7.681 7.782 -0.101 RESID 184 (K): N 115.030 115.030 121.817 -6.787 RESID 184 (K): HA 4.245 4.245 4.528 -0.283 RESID 184 (K): C 177.540 177.540 174.817 2.723 RESID 184 (K): CA 56.158 56.158 56.551 -0.393 RESID 184 (K): CB 32.747 32.747 32.755 -0.008 RESID 184 (K): H 7.898 7.898 8.453 -0.555 RESID 185 (M): N 120.834 120.834 118.424 2.410 RESID 185 (M): HA 5.000 5.000 5.047 -0.047 RESID 185 (M): C 172.762 172.762 174.070 -1.308 RESID 185 (M): CA 55.185 55.185 54.166 1.019 RESID 185 (M): CB 36.008 36.008 35.973 0.035 RESID 185 (M): H 8.481 8.481 7.783 0.698 RESID 186 (L): N 124.482 124.482 119.600 4.882 RESID 186 (L): HA 4.770 4.770 5.471 -0.701 RESID 186 (L): C 174.660 174.660 175.529 -0.869 RESID 186 (L): CA 53.267 53.267 53.444 -0.177 RESID 186 (L): CB 45.792 45.792 43.528 2.264 RESID 186 (L): H 8.988 8.988 8.286 0.702 RESID 187 (L): N 127.927 127.927 118.887 9.040 RESID 187 (L): HA 4.900 4.900 5.624 -0.724 RESID 187 (L): C 174.660 174.660 176.747 -2.087 RESID 187 (L): CA 53.952 53.952 53.215 0.737 RESID 187 (L): CB 42.857 42.857 42.980 -0.123 RESID 187 (L): H 8.913 8.913 8.915 -0.002 RESID 188 (V): N 127.959 127.959 119.456 8.503 RESID 188 (V): HA 5.089 5.089 5.104 -0.015 RESID 188 (V): C 174.814 174.814 176.506 -1.692 RESID 188 (V): CA 60.750 60.750 62.425 -1.675 RESID 188 (V): CB 33.073 33.073 33.082 -0.009 RESID 188 (V): H 9.606 9.606 8.965 0.641 RESID 189 (Y): N 123.271 123.271 120.545 2.726 RESID 189 (Y): HA 5.052 5.052 4.899 0.153 RESID 189 (Y): C 172.609 172.609 176.624 -4.015 RESID 189 (Y): CA 55.825 55.825 56.588 -0.763 RESID 189 (Y): CB 38.943 38.943 40.782 -1.839 RESID 189 (Y): H 9.002 9.002 9.487 -0.485 RESID 190 (D): N 120.068 120.068 120.966 -0.898 RESID 190 (D): HA 4.382 4.382 4.438 -0.056 RESID 190 (D): C 176.790 176.790 176.496 0.294 RESID 190 (D): CA 55.733 55.733 55.455 0.278 RESID 190 (D): CB 38.617 38.617 39.775 -1.158 RESID 190 (D): H 9.198 9.198 8.961 0.237 RESID 191 (L): N 113.315 113.315 117.302 -3.987 RESID 191 (L): HA 3.521 3.521 4.476 -0.955 RESID 191 (L): C 178.121 178.121 177.602 0.519 RESID 191 (L): CA 58.199 58.199 56.072 2.127 RESID 191 (L): CB 41.878 41.878 41.758 0.120 RESID 191 (L): H 8.081 8.081 7.989 0.092 RESID 192 (Y): N 110.419 110.419 120.576 -10.157 RESID 192 (Y): HA 4.270 4.270 4.430 -0.160 RESID 192 (Y): C 175.506 175.506 176.247 -0.741 RESID 192 (Y): CA 58.291 58.291 60.999 -2.708 RESID 192 (Y): CB 36.008 36.008 39.440 -3.432 RESID 192 (Y): H 7.736 7.736 7.845 -0.109 RESID 193 (L): N 118.193 118.193 116.741 1.452 RESID 193 (L): HA 4.224 4.224 4.258 -0.034 RESID 193 (L): C 177.967 177.967 175.993 1.974 RESID 193 (L): CA 54.865 54.865 54.559 0.306 RESID 193 (L): CB 41.226 41.226 41.864 -0.638 RESID 193 (L): H 7.306 7.306 7.783 -0.477 RESID 194 (S): N 113.458 113.458 115.882 -2.424 RESID 194 (S): HA 4.900 4.900 4.879 0.021 RESID 194 (S): CA 55.011 55.011 55.341 -0.330 RESID 194 (S): CB 64.197 64.197 63.926 0.271 RESID 194 (S): H 7.501 7.501 7.376 0.125 RESID 195 (P): HA 4.195 4.195 4.129 0.066 RESID 195 (P): C 175.762 175.762 177.104 -1.342 RESID 195 (P): CA 64.441 64.441 65.144 -0.703 RESID 195 (P): CB 31.769 31.769 31.745 0.024 RESID 196 (K): N 115.802 115.802 115.259 0.543 RESID 196 (K): HA 4.045 4.045 4.097 -0.052 RESID 196 (K): C 177.513 177.513 177.525 -0.012 RESID 196 (K): CA 57.575 57.575 58.499 -0.924 RESID 196 (K): CB 32.095 32.095 32.822 -0.727 RESID 196 (K): H 7.687 7.687 7.678 0.009 RESID 197 (L): N 117.646 117.646 120.194 -2.548 RESID 197 (L): HA 4.130 4.130 4.201 -0.071 RESID 197 (L): C 177.865 177.865 178.981 -1.116 RESID 197 (L): CA 55.596 55.596 58.124 -2.528 RESID 197 (L): CB 41.552 41.552 42.911 -1.359 RESID 197 (L): H 7.414 7.414 8.035 -0.621 RESID 198 (W): N 119.794 119.794 119.716 0.078 RESID 198 (W): HA 4.474 4.474 4.496 -0.022 RESID 198 (W): C 177.813 177.813 176.528 1.285 RESID 198 (W): CA 59.204 59.204 58.943 0.261 RESID 198 (W): CB 28.834 28.834 29.074 -0.240 RESID 198 (W): H 7.758 7.758 8.622 -0.864 RESID 199 (A): N 120.459 120.459 121.445 -0.986 RESID 199 (A): HA 3.924 3.924 3.287 0.637 RESID 199 (A): C 177.201 177.201 177.626 -0.425 RESID 199 (A): CA 53.587 53.587 52.874 0.713 RESID 199 (A): CB 18.072 18.072 17.625 0.447 RESID 199 (A): H 7.777 7.777 6.959 0.818 RESID 200 (L): N 117.255 117.255 117.789 -0.534 RESID 200 (L): HA 4.151 4.151 4.123 0.028 RESID 200 (L): C 176.813 176.813 176.227 0.586 RESID 200 (L): CA 55.322 55.322 54.723 0.599 RESID 200 (L): CB 41.878 41.878 42.612 -0.734 RESID 200 (L): H 7.697 7.697 7.500 0.197 RESID 201 (A): N 121.005 121.005 121.762 -0.757 RESID 201 (A): HA 4.052 4.052 4.017 0.035 RESID 201 (A): C 178.326 178.326 176.949 1.377 RESID 201 (A): CA 52.491 52.491 52.891 -0.400 RESID 201 (A): CB 19.050 19.050 17.781 1.269 RESID 201 (A): H 7.540 7.540 7.915 -0.375 RESID 202 (T): N 113.505 113.505 115.505 -2.000 RESID 202 (T): HA 4.387 4.387 4.611 -0.224 RESID 202 (T): CA 60.118 60.118 59.080 1.038 RESID 202 (T): CB 69.218 69.218 69.408 -0.190 RESID 202 (T): H 7.554 7.554 8.105 -0.551 RESID 206 (N): HA 4.760 4.760 4.570 0.190 RESID 206 (N): CA 52.530 52.530 53.477 -0.947 RESID 206 (N): CB 41.380 41.380 38.669 2.711 RESID 207 (G): C 173.788 173.788 174.724 -0.936 RESID 207 (G): CA 45.097 45.097 45.089 0.008 RESID 208 (R): N 120.021 120.021 122.252 -2.231 RESID 208 (R): C 176.737 176.737 177.718 -0.981 RESID 208 (R): CA 54.980 54.980 56.770 -1.790 RESID 208 (R): CB 33.065 33.065 30.618 2.447 RESID 208 (R): H 8.282 8.282 8.103 0.179 RESID 209 (V): N 120.068 120.068 118.520 1.548 RESID 209 (V): HA 3.751 3.751 3.688 0.063 RESID 209 (V): C 176.839 176.839 178.069 -1.230 RESID 209 (V): CA 65.005 65.005 66.598 -1.593 RESID 209 (V): CB 30.138 30.138 31.354 -1.216 RESID 209 (V): H 8.003 8.003 8.742 -0.739 RESID 210 (Q): N 121.364 121.364 118.848 2.516 RESID 210 (Q): HA 3.990 3.990 4.122 -0.132 RESID 210 (Q): C 177.608 177.608 178.341 -0.733 RESID 210 (Q): CA 59.707 59.707 58.817 0.890 RESID 210 (Q): CB 27.855 27.855 27.834 0.021 RESID 210 (Q): H 8.416 8.416 8.549 -0.133 RESID 211 (E): N 119.489 119.489 120.440 -0.951 RESID 211 (E): C 177.788 177.788 178.835 -1.047 RESID 211 (E): CA 59.387 59.387 58.958 0.429 RESID 211 (E): CB 34.930 34.930 29.453 5.477 RESID 211 (E): H 8.258 8.258 8.282 -0.024 RESID 212 (K): N 118.864 118.864 120.199 -1.335 RESID 212 (K): HA 3.934 3.934 3.876 0.058 RESID 212 (K): C 179.249 179.249 179.171 0.078 RESID 212 (K): CA 59.296 59.296 59.874 -0.578 RESID 212 (K): CB 32.421 32.421 32.705 -0.284 RESID 212 (K): H 7.765 7.765 7.601 0.164 RESID 213 (V): N 121.662 121.662 115.539 6.123 RESID 213 (V): HA 3.505 3.505 3.885 -0.380 RESID 213 (V): C 177.634 177.634 177.725 -0.091 RESID 213 (V): CA 66.905 66.905 66.271 0.634 RESID 213 (V): CB 31.443 31.443 31.796 -0.353 RESID 213 (V): H 8.085 8.085 7.889 0.196 RESID 214 (M): N 117.927 117.927 119.933 -2.006 RESID 214 (M): HA 3.676 3.676 4.087 -0.411 RESID 214 (M): C 176.813 176.813 178.416 -1.603 RESID 214 (M): CA 61.112 61.112 59.471 1.641 RESID 214 (M): CB 29.812 29.812 32.603 -2.791 RESID 214 (M): H 8.297 8.297 7.918 0.379 RESID 215 (E): N 117.912 117.912 118.991 -1.079 RESID 215 (E): HA 3.674 3.674 3.865 -0.191 RESID 215 (E): C 178.224 178.224 178.588 -0.364 RESID 215 (E): CA 59.707 59.707 59.541 0.167 RESID 215 (E): CB 29.160 29.160 29.811 -0.651 RESID 215 (E): H 8.405 8.405 8.518 -0.113 RESID 216 (H): N 118.381 118.381 118.127 0.254 RESID 216 (H): HA 4.234 4.234 4.368 -0.134 RESID 216 (H): C 177.506 177.506 178.287 -0.781 RESID 216 (H): CA 60.031 60.031 58.986 1.045 RESID 216 (H): CB 30.464 30.464 29.795 0.669 RESID 216 (H): H 7.967 7.967 7.647 0.320 RESID 217 (L): N 117.209 117.209 119.771 -2.562 RESID 217 (L): HA 3.890 3.890 4.330 -0.440 RESID 217 (L): CA 57.895 57.895 57.629 0.266 RESID 217 (L): CB 41.552 41.552 41.568 -0.016 RESID 217 (L): H 8.273 8.273 8.508 -0.235 RESID 218 (L): N 122.302 122.302 120.855 1.447 RESID 218 (L): HA 4.009 4.009 3.864 0.145 RESID 218 (L): C 177.096 177.096 178.615 -1.519 RESID 218 (L): CA 60.750 60.750 59.206 1.544 RESID 218 (L): CB 39.269 39.269 41.706 -2.437 RESID 218 (L): H 9.017 9.017 7.699 1.318 RESID 219 (K): N 112.614 112.614 118.673 -6.059 RESID 219 (K): HA 3.858 3.858 3.941 -0.083 RESID 219 (K): C 179.121 179.121 179.152 -0.031 RESID 219 (K): CA 58.573 58.573 59.541 -0.968 RESID 219 (K): CB 32.095 32.095 32.061 0.034 RESID 219 (K): H 7.581 7.581 7.478 0.103 RESID 220 (L): N 120.068 120.068 120.781 -0.713 RESID 220 (L): HA 3.812 3.812 3.773 0.039 RESID 220 (L): C 178.711 178.711 178.293 0.418 RESID 220 (L): CA 57.423 57.423 58.317 -0.894 RESID 220 (L): CB 42.531 42.531 42.000 0.531 RESID 220 (L): H 8.175 8.175 7.459 0.716 RESID 221 (F): N 112.614 112.614 117.478 -4.864 RESID 221 (F): HA 4.880 4.880 3.409 1.471 RESID 221 (F): C 177.788 177.788 177.654 0.134 RESID 221 (F): CA 61.077 61.077 61.508 -0.431 RESID 221 (F): CB 38.291 38.291 38.766 -0.475 RESID 221 (F): H 8.298 8.298 8.704 -0.406 RESID 222 (G): N 109.176 109.176 106.092 3.084 RESID 222 (G): C 174.890 174.890 175.868 -0.978 RESID 222 (G): CA 46.118 46.118 47.148 -1.030 RESID 222 (G): H 8.115 8.115 8.488 -0.373 RESID 223 (T): N 111.083 111.083 116.455 -5.372 RESID 223 (T): HA 3.722 3.722 3.998 -0.276 RESID 223 (T): C 175.378 175.378 175.190 0.188 RESID 223 (T): CA 63.863 63.863 65.068 -1.205 RESID 223 (T): CB 68.684 68.684 69.092 -0.408 RESID 223 (T): H 6.838 6.838 7.587 -0.749 RESID 224 (F): N 118.193 118.193 116.948 1.245 RESID 224 (F): HA 4.208 4.208 4.877 -0.669 RESID 224 (F): C 175.198 175.198 175.141 0.057 RESID 224 (F): CA 60.026 60.026 55.610 4.416 RESID 224 (F): CB 39.269 39.269 39.766 -0.497 RESID 224 (F): H 7.551 7.551 6.623 0.928 RESID 225 (G): N 104.176 104.176 106.795 -2.619 RESID 225 (G): C 170.167 170.167 172.578 -2.411 RESID 225 (G): CA 44.487 44.487 45.165 -0.678 RESID 225 (G): H 7.402 7.402 7.757 -0.355 RESID 226 (V): N 116.708 116.708 119.696 -2.988 RESID 226 (V): HA 3.904 3.904 4.294 -0.390 RESID 226 (V): C 177.044 177.044 175.583 1.461 RESID 226 (V): CA 64.045 64.045 62.156 1.889 RESID 226 (V): CB 32.421 32.421 32.889 -0.468 RESID 226 (V): H 8.049 8.049 8.188 -0.139 RESID 227 (I): N 131.052 131.052 125.846 5.206 RESID 227 (I): HA 4.026 4.026 4.406 -0.380 RESID 227 (I): C 166.403 166.403 175.865 -9.462 RESID 227 (I): CA 60.848 60.848 61.266 -0.418 RESID 227 (I): CB 39.596 39.596 38.239 1.357 RESID 227 (I): H 8.704 8.704 8.282 0.422 RESID 228 (S): N 122.302 122.302 123.037 -0.735 RESID 228 (S): HA 4.400 4.400 4.458 -0.058 RESID 228 (S): C 176.147 176.147 174.395 1.752 RESID 228 (S): CA 59.492 59.492 59.792 -0.300 RESID 228 (S): CB 64.649 64.649 63.979 0.670 RESID 228 (S): H 8.995 8.995 8.948 0.047 RESID 229 (S): N 112.301 112.301 115.107 -2.806 RESID 229 (S): HA 5.201 5.201 4.533 0.668 RESID 229 (S): C 171.891 171.891 172.006 -0.115 RESID 229 (S): CA 57.651 57.651 58.382 -0.731 RESID 229 (S): CB 65.159 65.159 65.372 -0.213 RESID 229 (S): H 7.565 7.565 7.382 0.183 RESID 230 (V): N 120.457 120.457 123.155 -2.698 RESID 230 (V): HA 4.950 4.950 4.549 0.401 RESID 230 (V): C 172.891 172.891 174.542 -1.651 RESID 230 (V): CA 60.848 60.848 61.078 -0.230 RESID 230 (V): CB 35.030 35.030 33.566 1.464 RESID 230 (V): H 8.145 8.145 8.454 -0.309 RESID 231 (R): N 124.802 124.802 129.282 -4.480 RESID 231 (R): HA 5.161 5.161 4.597 0.564 RESID 231 (R): C 174.634 174.634 174.596 0.038 RESID 231 (R): CA 54.317 54.317 53.908 0.409 RESID 231 (R): CB 34.704 34.704 31.016 3.688 RESID 231 (R): H 8.307 8.307 9.243 -0.936 RESID 232 (I): N 124.177 124.177 124.486 -0.309 RESID 232 (I): HA 4.720 4.720 4.523 0.197 RESID 232 (I): C 175.403 175.403 175.375 0.028 RESID 232 (I): CA 58.216 58.216 59.952 -1.736 RESID 232 (I): CB 37.965 37.965 37.830 0.136 RESID 232 (I): H 8.624 8.624 8.587 0.037 RESID 233 (L): N 130.150 130.150 126.282 3.868 RESID 233 (L): HA 4.730 4.730 4.824 -0.094 RESID 233 (L): C 175.096 175.096 175.386 -0.290 RESID 233 (L): CA 53.404 53.404 53.563 -0.159 RESID 233 (L): CB 42.205 42.205 42.974 -0.769 RESID 233 (L): H 9.283 9.283 8.835 0.448 RESID 234 (K): N 123.239 123.239 125.513 -2.274 RESID 234 (K): HA 4.639 4.639 4.663 -0.024 RESID 234 (K): CA 53.404 53.404 52.641 0.763 RESID 234 (K): CB 33.399 33.399 33.512 -0.113 RESID 234 (K): H 8.420 8.420 8.575 -0.155 RESID 235 (P): HA 3.893 3.893 4.218 -0.325 RESID 235 (P): C 177.019 177.019 177.448 -0.429 RESID 235 (P): CA 63.550 63.550 63.739 -0.189 RESID 235 (P): CB 32.747 32.747 32.139 0.608 RESID 236 (G): N 110.426 110.426 108.126 2.300 RESID 236 (G): C 174.112 174.112 174.274 -0.162 RESID 236 (G): CA 45.466 45.466 45.976 -0.510 RESID 236 (G): H 8.623 8.623 8.810 -0.187 RESID 237 (R): N 118.583 118.583 119.310 -0.727 RESID 237 (R): HA 4.113 4.113 4.490 -0.377 RESID 237 (R): C 176.096 176.096 175.524 0.572 RESID 237 (R): CA 56.820 56.820 56.040 0.780 RESID 237 (R): CB 31.116 31.116 32.276 -1.160 RESID 237 (R): H 7.355 7.355 7.816 -0.461 RESID 238 (E): N 122.334 122.334 122.023 0.311 RESID 238 (E): HA 4.059 4.059 4.533 -0.474 RESID 238 (E): C 176.455 176.455 174.744 1.711 RESID 238 (E): CA 57.012 57.012 55.613 1.399 RESID 238 (E): CB 29.812 29.812 31.241 -1.429 RESID 238 (E): H 8.593 8.593 8.282 0.311 RESID 239 (L): N 126.357 126.357 127.336 -0.979 RESID 239 (L): HA 4.650 4.650 4.802 -0.152 RESID 239 (L): CA 52.125 52.125 52.121 0.004 RESID 239 (L): CB 43.183 43.183 43.876 -0.693 RESID 239 (L): H 8.577 8.577 8.615 -0.038 RESID 240 (P): HA 4.261 4.261 4.552 -0.291 RESID 240 (P): CA 65.000 65.000 62.234 2.765 RESID 240 (P): CB 34.052 34.052 31.299 2.753 RESID 241 (P): C 178.352 178.352 177.980 0.372 RESID 241 (P): CA 65.470 65.470 65.517 -0.047 RESID 241 (P): CB 31.830 31.830 31.528 0.302 RESID 242 (D): N 115.107 115.107 114.672 0.435 RESID 242 (D): HA 4.286 4.286 4.393 -0.107 RESID 242 (D): CA 56.555 56.555 56.591 -0.036 RESID 242 (D): CB 39.269 39.269 39.699 -0.430 RESID 242 (D): H 8.947 8.947 8.719 0.228 RESID 243 (I): N 117.646 117.646 119.379 -1.733 RESID 243 (I): HA 4.036 4.036 4.154 -0.118 RESID 243 (I): C 177.737 177.737 177.826 -0.089 RESID 243 (I): CA 60.437 60.437 61.878 -1.441 RESID 243 (I): CB 36.660 36.660 38.434 -1.774 RESID 243 (I): H 7.340 7.340 7.922 -0.582 RESID 244 (R): N 122.334 122.334 121.486 0.848 RESID 244 (R): HA 3.808 3.808 3.932 -0.124 RESID 244 (R): C 178.608 178.608 178.952 -0.344 RESID 244 (R): CA 59.752 59.752 60.716 -0.964 RESID 244 (R): CB 29.486 29.486 30.133 -0.647 RESID 244 (R): H 8.208 8.208 8.825 -0.617 RESID 245 (R): N 115.739 115.739 118.155 -2.416 RESID 245 (R): CA 58.885 58.885 59.080 -0.195 RESID 245 (R): H 7.732 7.732 7.916 -0.184 RESID 246 (I): N 113.896 113.896 119.522 -5.626 RESID 246 (I): HA 4.330 4.330 3.931 0.399 RESID 246 (I): C 177.557 177.557 176.719 0.838 RESID 246 (I): CA 62.858 62.858 63.729 -0.871 RESID 246 (I): CB 38.617 38.617 38.331 0.286 RESID 246 (I): H 7.475 7.475 7.550 -0.075 RESID 247 (S): N 116.318 116.318 114.555 1.763 RESID 247 (S): HA 4.166 4.166 3.234 0.932 RESID 247 (S): C 175.173 175.173 175.408 -0.235 RESID 247 (S): CA 61.305 61.305 60.836 0.469 RESID 247 (S): CB 62.915 62.915 62.931 -0.016 RESID 247 (S): H 7.880 7.880 8.377 -0.497 RESID 248 (S): N 115.771 115.771 113.332 2.439 RESID 248 (S): HA 4.115 4.115 4.183 -0.068 RESID 248 (S): C 174.839 174.839 175.854 -1.015 RESID 248 (S): CA 60.666 60.666 59.087 1.579 RESID 248 (S): CB 62.702 62.702 62.954 -0.252 RESID 248 (S): H 7.752 7.752 7.471 0.281 RESID 249 (R): N 119.130 119.130 121.204 -2.074 RESID 249 (R): HA 4.350 4.350 4.190 0.160 RESID 249 (R): C 175.275 175.275 177.593 -2.318 RESID 249 (R): CA 56.464 56.464 58.065 -1.601 RESID 249 (R): CB 30.764 30.764 31.619 -0.855 RESID 249 (R): H 7.372 7.372 7.329 0.043 RESID 250 (Y): N 119.130 119.130 117.015 2.115 RESID 250 (Y): HA 4.620 4.620 4.758 -0.138 RESID 250 (Y): CA 56.647 56.647 54.926 1.721 RESID 250 (Y): CB 37.965 37.965 36.498 1.466 RESID 250 (Y): H 7.530 7.530 7.186 0.344 RESID 251 (S): HA 4.100 4.100 4.229 -0.129 RESID 251 (S): C 175.583 175.583 174.736 0.847 RESID 251 (S): CA 60.670 60.670 60.183 0.487 RESID 251 (S): CB 62.700 62.700 63.213 -0.513 RESID 252 (Q): N 121.396 121.396 122.151 -0.755 RESID 252 (Q): HA 4.140 4.140 4.324 -0.184 RESID 252 (Q): C 177.480 177.480 175.359 2.121 RESID 252 (Q): CA 59.204 59.204 56.227 2.977 RESID 252 (Q): CB 26.877 26.877 29.041 -2.164 RESID 252 (Q): H 9.316 9.316 8.804 0.512 RESID 253 (V): N 117.255 117.255 119.619 -2.364 RESID 253 (V): HA 3.768 3.768 4.574 -0.806 RESID 253 (V): C 176.352 176.352 176.586 -0.234 RESID 253 (V): CA 64.639 64.639 62.286 2.353 RESID 253 (V): CB 30.464 30.464 30.769 -0.305 RESID 253 (V): H 7.540 7.540 8.255 -0.715 RESID 254 (G): N 113.552 113.552 108.192 5.360 RESID 254 (G): C 174.705 174.705 174.180 0.525 RESID 254 (G): CA 44.813 44.813 46.282 -1.469 RESID 254 (G): H 8.972 8.972 8.451 0.521 RESID 255 (T): N 108.544 108.544 112.193 -3.649 RESID 255 (T): HA 4.470 4.470 4.401 0.069 RESID 255 (T): C 177.022 177.022 172.642 4.380 RESID 255 (T): CA 61.930 61.930 61.459 0.471 RESID 255 (T): CB 70.834 70.834 70.366 0.468 RESID 255 (T): H 7.520 7.520 7.400 0.120 RESID 256 (Q): N 119.130 119.130 120.426 -1.296 RESID 256 (Q): HA 4.800 4.800 4.556 0.244 RESID 256 (Q): C 174.198 174.198 174.137 0.061 RESID 256 (Q): CA 54.135 54.135 55.399 -1.264 RESID 256 (Q): CB 32.473 32.473 30.498 1.975 RESID 256 (Q): H 8.101 8.101 8.482 -0.381 RESID 257 (E): N 123.271 123.271 122.227 1.044 RESID 257 (E): HA 4.770 4.770 4.610 0.160 RESID 257 (E): C 175.326 175.326 174.590 0.736 RESID 257 (E): CA 57.743 57.743 55.900 1.843 RESID 257 (E): CB 29.486 29.486 33.534 -4.048 RESID 257 (E): H 9.027 9.027 8.449 0.578 RESID 258 (C): N 121.396 121.396 120.990 0.406 RESID 258 (C): HA 5.250 5.250 5.201 0.049 RESID 258 (C): C 172.121 172.121 172.795 -0.674 RESID 258 (C): CA 57.103 57.103 57.505 -0.402 RESID 258 (C): CB 31.443 31.443 32.734 -1.291 RESID 258 (C): H 8.492 8.492 8.492 0.000 RESID 259 (A): N 121.396 121.396 125.501 -4.105 RESID 259 (A): HA 5.613 5.613 5.061 0.552 RESID 259 (A): C 175.788 175.788 175.919 -0.131 RESID 259 (A): CA 50.116 50.116 50.115 0.001 RESID 259 (A): CB 23.616 23.616 22.206 1.410 RESID 259 (A): H 9.405 9.405 8.558 0.847 RESID 260 (I): N 118.552 118.552 122.443 -3.891 RESID 260 (I): HA 5.087 5.087 4.380 0.707 RESID 260 (I): C 176.096 176.096 174.437 1.659 RESID 260 (I): CA 59.478 59.478 60.193 -0.715 RESID 260 (I): CB 39.922 39.922 38.577 1.345 RESID 260 (I): H 8.916 8.916 9.199 -0.283 RESID 261 (V): N 130.115 130.115 127.936 2.179 RESID 261 (V): HA 4.241 4.241 4.912 -0.671 RESID 261 (V): C 172.916 172.916 174.804 -1.888 RESID 261 (V): CA 61.259 61.259 59.573 1.686 RESID 261 (V): CB 33.399 33.399 34.080 -0.681 RESID 261 (V): H 8.961 8.961 8.252 0.709 RESID 262 (E): N 127.615 127.615 122.946 4.669 RESID 262 (E): HA 5.036 5.036 4.495 0.541 RESID 262 (E): C 175.173 175.173 175.116 0.057 RESID 262 (E): CA 54.089 54.089 55.025 -0.936 RESID 262 (E): CB 33.073 33.073 31.334 1.738 RESID 262 (E): H 8.582 8.582 8.100 0.482 RESID 263 (F): N 126.365 126.365 123.600 2.765 RESID 263 (F): HA 4.750 4.750 4.892 -0.142 RESID 263 (F): C 175.608 175.608 176.679 -1.071 RESID 263 (F): CA 58.154 58.154 57.306 0.848 RESID 263 (F): CB 40.900 40.900 40.357 0.543 RESID 263 (F): H 8.881 8.881 8.473 0.408 RESID 264 (E): N 119.130 119.130 119.491 -0.361 RESID 264 (E): HA 4.036 4.036 4.160 -0.124 RESID 264 (E): C 177.096 177.096 176.623 0.473 RESID 264 (E): CA 59.798 59.798 58.838 0.960 RESID 264 (E): CB 30.464 30.464 30.417 0.047 RESID 264 (E): H 8.202 8.202 8.531 -0.329 RESID 265 (E): N 115.771 115.771 114.358 1.413 RESID 265 (E): HA 4.830 4.830 4.581 0.249 RESID 265 (E): C 176.762 176.762 175.057 1.705 RESID 265 (E): CA 53.861 53.861 55.620 -1.759 RESID 265 (E): CB 31.769 31.769 32.319 -0.551 RESID 265 (E): H 8.793 8.793 7.799 0.994 RESID 266 (V): N 123.818 123.818 123.312 0.506 RESID 266 (V): HA 3.572 3.572 3.834 -0.262 RESID 266 (V): C 177.096 177.096 176.529 0.567 RESID 266 (V): CA 65.690 65.690 65.349 0.341 RESID 266 (V): CB 31.443 31.443 32.140 -0.697 RESID 266 (V): H 8.857 8.857 8.907 -0.050 RESID 267 (E): N 117.919 117.919 118.441 -0.522 RESID 267 (E): HA 3.794 3.794 4.142 -0.348 RESID 267 (E): C 178.326 178.326 178.124 0.202 RESID 267 (E): CA 60.346 60.346 59.233 1.113 RESID 267 (E): CB 28.834 28.834 29.016 -0.182 RESID 267 (E): H 8.935 8.935 8.912 0.023 RESID 268 (A): N 120.068 120.068 123.106 -3.038 RESID 268 (A): HA 3.861 3.861 4.216 -0.355 RESID 268 (A): C 177.249 177.249 178.633 -1.384 RESID 268 (A): CA 54.683 54.683 54.606 0.076 RESID 268 (A): CB 20.355 20.355 18.673 1.682 RESID 268 (A): H 6.609 6.609 7.988 -1.379 RESID 269 (A): N 119.794 119.794 121.173 -1.379 RESID 269 (A): HA 2.975 2.975 3.650 -0.675 RESID 269 (A): C 179.249 179.249 179.732 -0.483 RESID 269 (A): CA 54.683 54.683 54.631 0.052 RESID 269 (A): CB 17.746 17.746 18.431 -0.685 RESID 269 (A): H 6.555 6.555 7.676 -1.121 RESID 270 (I): N 116.982 116.982 119.344 -2.362 RESID 270 (I): HA 3.534 3.534 3.667 -0.133 RESID 270 (I): C 178.660 178.660 177.830 0.830 RESID 270 (I): CA 65.507 65.507 65.534 -0.027 RESID 270 (I): CB 37.965 37.965 37.989 -0.024 RESID 270 (I): H 8.000 8.000 8.668 -0.668 RESID 271 (K): N 119.794 119.794 119.367 0.427 RESID 271 (K): HA 3.945 3.945 3.852 0.093 RESID 271 (K): C 179.377 179.377 178.635 0.742 RESID 271 (K): CA 59.204 59.204 59.529 -0.325 RESID 271 (K): CB 32.095 32.095 32.238 -0.143 RESID 271 (K): H 7.625 7.625 7.396 0.229 RESID 272 (A): N 123.818 123.818 120.256 3.562 RESID 272 (A): HA 2.546 2.546 3.597 -1.051 RESID 272 (A): C 175.121 175.121 178.772 -3.651 RESID 272 (A): CA 54.691 54.691 54.103 0.588 RESID 272 (A): CB 20.028 20.028 17.858 2.170 RESID 272 (A): H 8.074 8.074 7.294 0.780 RESID 273 (H): N 118.193 118.193 119.840 -1.647 RESID 273 (H): HA 3.809 3.809 4.134 -0.325 RESID 273 (H): C 176.839 176.839 177.640 -0.801 RESID 273 (H): CA 60.620 60.620 60.194 0.426 RESID 273 (H): CB 30.464 30.464 30.070 0.394 RESID 273 (H): H 8.235 8.235 8.658 -0.423 RESID 274 (E): N 117.919 117.919 118.368 -0.449 RESID 274 (E): HA 3.688 3.688 3.801 -0.113 RESID 274 (E): C 179.454 179.454 178.617 0.837 RESID 274 (E): CA 59.570 59.570 59.176 0.394 RESID 274 (E): CB 29.160 29.160 29.440 -0.280 RESID 274 (E): H 8.402 8.402 7.862 0.540 RESID 275 (F): N 120.459 120.459 121.796 -1.337 RESID 275 (F): HA 4.306 4.306 4.106 0.200 RESID 275 (F): C 177.249 177.249 177.248 0.001 RESID 275 (F): CA 60.620 60.620 61.386 -0.766 RESID 275 (F): CB 39.596 39.596 39.096 0.499 RESID 275 (F): H 7.875 7.875 7.428 0.447 RESID 276 (M): N 117.646 117.646 117.979 -0.333 RESID 276 (M): HA 4.149 4.149 4.049 0.100 RESID 276 (M): C 175.429 175.429 178.826 -3.397 RESID 276 (M): CA 55.870 55.870 58.451 -2.581 RESID 276 (M): CB 30.138 30.138 32.447 -2.309 RESID 276 (M): H 7.911 7.911 8.846 -0.935 RESID 277 (I): N 121.052 121.052 121.505 -0.453 RESID 277 (I): HA 3.729 3.729 3.504 0.225 RESID 277 (I): C 178.513 178.513 177.809 0.704 RESID 277 (I): CA 64.548 64.548 65.517 -0.969 RESID 277 (I): CB 37.313 37.313 37.709 -0.396 RESID 277 (I): H 8.040 8.040 8.468 -0.428 RESID 278 (T): N 114.489 114.489 114.753 -0.264 RESID 278 (T): HA 3.995 3.995 3.999 -0.004 RESID 278 (T): C 175.198 175.198 175.947 -0.749 RESID 278 (T): CA 65.324 65.324 65.566 -0.242 RESID 278 (T): CB 69.110 69.110 68.567 0.543 RESID 278 (T): H 7.565 7.565 8.429 -0.864 RESID 279 (E): N 121.005 121.005 119.349 1.656 RESID 279 (E): HA 4.134 4.134 4.010 0.124 RESID 279 (E): C 173.814 173.814 177.694 -3.880 RESID 279 (E): CA 57.651 57.651 58.276 -0.625 RESID 279 (E): CB 29.486 29.486 28.943 0.543 RESID 279 (E): H 7.920 7.920 7.640 0.280 RESID 280 (S): N 112.567 112.567 115.757 -3.190 RESID 280 (S): HA 4.212 4.212 4.280 -0.068 RESID 280 (S): C 177.813 177.813 174.785 3.028 RESID 280 (S): CA 56.480 56.480 59.679 -3.199 RESID 280 (S): CB 65.295 65.295 63.619 1.676 RESID 280 (S): H 7.565 7.565 7.473 0.092 RESID 281 (Q): N 120.732 120.732 120.663 0.069 RESID 281 (Q): HA 4.212 4.212 3.910 0.302 RESID 281 (Q): C 176.660 176.660 176.968 -0.308 RESID 281 (Q): CA 56.555 56.555 57.849 -1.294 RESID 281 (Q): CB 27.855 27.855 28.976 -1.121 RESID 281 (Q): H 7.522 7.522 8.096 -0.574 RESID 282 (G): N 111.364 111.364 112.360 -0.996 RESID 282 (G): C 173.608 173.608 174.087 -0.479 RESID 282 (G): CA 45.466 45.466 45.057 0.409 RESID 282 (G): H 8.518 8.518 8.694 -0.176 RESID 283 (K): N 118.583 118.583 121.079 -2.496 RESID 283 (K): C 175.480 175.480 175.391 0.089 RESID 283 (K): CA 55.596 55.596 54.449 1.147 RESID 283 (K): CB 33.755 33.755 34.078 -0.323 RESID 283 (K): H 7.599 7.599 7.737 -0.138 RESID 284 (E): N 120.068 120.068 118.897 1.171 RESID 284 (E): HA 4.323 4.323 4.585 -0.262 RESID 284 (E): CA 56.327 56.327 55.306 1.021 RESID 284 (E): CB 29.486 29.486 29.288 0.198 RESID 284 (E): H 8.374 8.374 8.530 -0.156 RESID 285 (N): N 120.068 120.068 117.351 2.717 RESID 285 (N): HA 4.660 4.660 5.402 -0.742 RESID 285 (N): C 174.596 174.596 175.112 -0.516 RESID 285 (N): CA 51.440 51.440 51.489 -0.049 RESID 285 (N): CB 41.226 41.226 41.936 -0.710 RESID 285 (N): H 7.949 7.949 7.866 0.083 RESID 286 (M): N 119.130 119.130 120.685 -1.555 RESID 286 (M): HA 4.398 4.398 4.481 -0.083 RESID 286 (M): C 173.429 173.429 174.293 -0.864 RESID 286 (M): CA 56.236 56.236 57.086 -0.850 RESID 286 (M): CB 33.725 33.725 32.697 1.028 RESID 286 (M): H 8.199 8.199 8.434 -0.235 RESID 287 (K): N 119.130 119.130 125.763 -6.633 RESID 287 (K): HA 4.444 4.444 4.830 -0.386 RESID 287 (K): C 174.070 174.070 174.702 -0.632 RESID 287 (K): CA 54.500 54.500 54.008 0.492 RESID 287 (K): CB 36.660 36.660 36.094 0.566 RESID 287 (K): H 7.693 7.693 8.040 -0.347 RESID 288 (A): N 117.646 117.646 122.082 -4.436 RESID 288 (A): HA 5.800 5.800 5.585 0.215 RESID 288 (A): C 176.147 176.147 175.290 0.857 RESID 288 (A): CA 50.527 50.527 50.342 0.185 RESID 288 (A): CB 24.268 24.268 22.545 1.723 RESID 288 (A): H 8.194 8.194 8.335 -0.141 RESID 289 (V): N 116.982 116.982 121.390 -4.408 RESID 289 (V): HA 4.600 4.600 4.669 -0.069 RESID 289 (V): C 173.634 173.634 174.070 -0.436 RESID 289 (V): CA 59.935 59.935 60.383 -0.448 RESID 289 (V): CB 35.682 35.682 36.154 -0.472 RESID 289 (V): H 9.084 9.084 8.673 0.411 RESID 290 (L): N 127.295 127.295 130.205 -2.910 RESID 290 (L): HA 4.400 4.400 4.182 0.218 RESID 290 (L): C 176.403 176.403 175.629 0.774 RESID 290 (L): CA 54.363 54.363 55.505 -1.143 RESID 290 (L): CB 41.552 41.552 41.996 -0.444 RESID 290 (L): H 7.734 7.734 7.968 -0.234 RESID 291 (I): N 126.084 126.084 127.443 -1.359 RESID 291 (I): HA 3.810 3.810 4.481 -0.671 RESID 291 (I): C 176.711 176.711 174.205 2.506 RESID 291 (I): CA 62.219 62.219 59.150 3.069 RESID 291 (I): CB 37.639 37.639 41.624 -3.985 RESID 291 (I): H 8.189 8.189 8.959 -0.770 RESID 292 (G): N 115.427 115.427 114.352 1.075 RESID 292 (G): C 173.751 173.751 172.736 1.015 RESID 292 (G): CA 45.199 45.199 44.120 1.079 RESID 292 (G): H 8.358 8.358 8.329 0.029 RESID 293 (M): N 119.521 119.521 119.544 -0.023 RESID 293 (M): C 175.814 175.814 174.308 1.506 RESID 293 (M): CA 55.231 55.231 55.800 -0.569 RESID 293 (M): CB 33.114 33.114 34.622 -1.508 RESID 293 (M): H 8.286 8.286 8.173 0.113 RESID 294 (K): CA 54.135 54.135 55.126 -0.991 RESID 294 (K): CB 32.313 32.313 32.150 0.163 RESID 294 (K): H 8.297 8.297 8.466 -0.169 N HA C CA CB H RESID 182 (P): ----- -0.019 -0.824 -1.046 -0.134 ----- RESID 183 (S): 3.386 0.005 -0.880 -0.526 0.652 -0.101 RESID 184 (K): -6.787 -0.283 2.723 -0.393 -0.008 -0.555 RESID 185 (M): 2.410 -0.047 -1.308 1.019 0.035 0.698 RESID 186 (L): 4.882 -0.701 -0.869 -0.177 2.264 0.702 RESID 187 (L): 9.040 -0.724 -2.087 0.737 -0.123 -0.002 RESID 188 (V): 8.503 -0.015 -1.692 -1.675 -0.009 0.641 RESID 189 (Y): 2.726 0.153 -4.015 -0.763 -1.839 -0.485 RESID 190 (D): -0.898 -0.056 0.294 0.278 -1.158 0.237 RESID 191 (L): -3.987 -0.955 0.519 2.127 0.120 0.092 RESID 192 (Y): -10.157 -0.160 -0.741 -2.708 -3.432 -0.109 RESID 193 (L): 1.452 -0.034 1.974 0.306 -0.638 -0.477 RESID 194 (S): -2.424 0.021 ----- -0.330 0.271 0.125 RESID 195 (P): ----- 0.066 -1.342 -0.703 0.024 ----- RESID 196 (K): 0.543 -0.052 -0.012 -0.924 -0.727 0.009 RESID 197 (L): -2.548 -0.071 -1.116 -2.528 -1.359 -0.621 RESID 198 (W): 0.078 -0.022 1.285 0.261 -0.240 -0.864 RESID 199 (A): -0.986 0.637 -0.425 0.713 0.447 0.818 RESID 200 (L): -0.534 0.028 0.586 0.599 -0.734 0.197 RESID 201 (A): -0.757 0.035 1.377 -0.400 1.269 -0.375 RESID 202 (T): -2.000 -0.224 ----- 1.038 -0.190 -0.551 RESID 206 (N): ----- 0.190 ----- -0.947 2.711 ----- RESID 207 (G): ----- ----- -0.936 0.008 ----- ----- RESID 208 (R): -2.231 ----- -0.981 -1.790 2.447 0.179 RESID 209 (V): 1.548 0.063 -1.230 -1.593 -1.216 -0.739 RESID 210 (Q): 2.516 -0.132 -0.733 0.890 0.021 -0.133 RESID 211 (E): -0.951 ----- -1.047 0.429 5.477 -0.024 RESID 212 (K): -1.335 0.058 0.078 -0.578 -0.284 0.164 RESID 213 (V): 6.123 -0.380 -0.091 0.634 -0.353 0.196 RESID 214 (M): -2.006 -0.411 -1.603 1.641 -2.791 0.379 RESID 215 (E): -1.079 -0.191 -0.364 0.167 -0.651 -0.113 RESID 216 (H): 0.254 -0.134 -0.781 1.045 0.669 0.320 RESID 217 (L): -2.562 -0.440 ----- 0.266 -0.016 -0.235 RESID 218 (L): 1.447 0.145 -1.519 1.544 -2.437 1.318 RESID 219 (K): -6.059 -0.083 -0.031 -0.968 0.034 0.103 RESID 220 (L): -0.713 0.039 0.418 -0.894 0.531 0.716 RESID 221 (F): -4.864 1.471 0.134 -0.431 -0.475 -0.406 RESID 222 (G): 3.084 ----- -0.978 -1.030 ----- -0.373 RESID 223 (T): -5.372 -0.276 0.188 -1.205 -0.408 -0.749 RESID 224 (F): 1.245 -0.669 0.057 4.416 -0.497 0.928 RESID 225 (G): -2.619 ----- -2.411 -0.678 ----- -0.355 RESID 226 (V): -2.988 -0.390 1.461 1.889 -0.468 -0.139 RESID 227 (I): 5.206 -0.380 -9.462 -0.418 1.357 0.422 RESID 228 (S): -0.735 -0.058 1.752 -0.300 0.670 0.047 RESID 229 (S): -2.806 0.668 -0.115 -0.731 -0.213 0.183 RESID 230 (V): -2.698 0.401 -1.651 -0.230 1.464 -0.309 RESID 231 (R): -4.480 0.564 0.038 0.409 3.688 -0.936 RESID 232 (I): -0.309 0.197 0.028 -1.736 0.136 0.037 RESID 233 (L): 3.868 -0.094 -0.290 -0.159 -0.769 0.448 RESID 234 (K): -2.274 -0.024 ----- 0.763 -0.113 -0.155 RESID 235 (P): ----- -0.325 -0.429 -0.189 0.608 ----- RESID 236 (G): 2.300 ----- -0.162 -0.510 ----- -0.187 RESID 237 (R): -0.727 -0.377 0.572 0.780 -1.160 -0.461 RESID 238 (E): 0.311 -0.474 1.711 1.399 -1.429 0.311 RESID 239 (L): -0.979 -0.152 ----- 0.004 -0.693 -0.038 RESID 240 (P): ----- -0.291 ----- 2.765 2.753 ----- RESID 241 (P): ----- ----- 0.372 -0.047 0.302 ----- RESID 242 (D): 0.435 -0.107 ----- -0.036 -0.430 0.228 RESID 243 (I): -1.733 -0.118 -0.089 -1.441 -1.774 -0.582 RESID 244 (R): 0.848 -0.124 -0.344 -0.964 -0.647 -0.617 RESID 245 (R): -2.416 ----- ----- -0.195 ----- -0.184 RESID 246 (I): -5.626 0.399 0.838 -0.871 0.286 -0.075 RESID 247 (S): 1.763 0.932 -0.235 0.469 -0.016 -0.497 RESID 248 (S): 2.439 -0.068 -1.015 1.579 -0.252 0.281 RESID 249 (R): -2.074 0.160 -2.318 -1.601 -0.855 0.043 RESID 250 (Y): 2.115 -0.138 ----- 1.721 1.466 0.344 RESID 251 (S): ----- -0.129 0.847 0.487 -0.513 ----- RESID 252 (Q): -0.755 -0.184 2.121 2.977 -2.164 0.512 RESID 253 (V): -2.364 -0.806 -0.234 2.353 -0.305 -0.715 RESID 254 (G): 5.360 ----- 0.525 -1.469 ----- 0.521 RESID 255 (T): -3.649 0.069 4.380 0.471 0.468 0.120 RESID 256 (Q): -1.296 0.244 0.061 -1.264 1.975 -0.381 RESID 257 (E): 1.044 0.160 0.736 1.843 -4.048 0.578 RESID 258 (C): 0.406 0.049 -0.674 -0.402 -1.291 0.000 RESID 259 (A): -4.105 0.552 -0.131 0.001 1.410 0.847 RESID 260 (I): -3.891 0.707 1.659 -0.715 1.345 -0.283 RESID 261 (V): 2.179 -0.671 -1.888 1.686 -0.681 0.709 RESID 262 (E): 4.669 0.541 0.057 -0.936 1.738 0.482 RESID 263 (F): 2.765 -0.142 -1.071 0.848 0.543 0.408 RESID 264 (E): -0.361 -0.124 0.473 0.960 0.047 -0.329 RESID 265 (E): 1.413 0.249 1.705 -1.759 -0.551 0.994 RESID 266 (V): 0.506 -0.262 0.567 0.341 -0.697 -0.050 RESID 267 (E): -0.522 -0.348 0.202 1.113 -0.182 0.023 RESID 268 (A): -3.038 -0.355 -1.384 0.076 1.682 -1.379 RESID 269 (A): -1.379 -0.675 -0.483 0.052 -0.685 -1.121 RESID 270 (I): -2.362 -0.133 0.830 -0.027 -0.024 -0.668 RESID 271 (K): 0.427 0.093 0.742 -0.325 -0.143 0.229 RESID 272 (A): 3.562 -1.051 -3.651 0.588 2.170 0.780 RESID 273 (H): -1.647 -0.325 -0.801 0.426 0.394 -0.423 RESID 274 (E): -0.449 -0.113 0.837 0.394 -0.280 0.540 RESID 275 (F): -1.337 0.200 0.001 -0.766 0.499 0.447 RESID 276 (M): -0.333 0.100 -3.397 -2.581 -2.309 -0.935 RESID 277 (I): -0.453 0.225 0.704 -0.969 -0.396 -0.428 RESID 278 (T): -0.264 -0.004 -0.749 -0.242 0.543 -0.864 RESID 279 (E): 1.656 0.124 -3.880 -0.625 0.543 0.280 RESID 280 (S): -3.190 -0.068 3.028 -3.199 1.676 0.092 RESID 281 (Q): 0.069 0.302 -0.308 -1.294 -1.121 -0.574 RESID 282 (G): -0.996 ----- -0.479 0.409 ----- -0.176 RESID 283 (K): -2.496 ----- 0.089 1.147 -0.323 -0.138 RESID 284 (E): 1.171 -0.262 ----- 1.021 0.198 -0.156 RESID 285 (N): 2.717 -0.742 -0.516 -0.049 -0.710 0.083 RESID 286 (M): -1.555 -0.083 -0.864 -0.850 1.028 -0.235 RESID 287 (K): -6.633 -0.386 -0.632 0.492 0.566 -0.347 RESID 288 (A): -4.436 0.215 0.857 0.185 1.723 -0.141 RESID 289 (V): -4.408 -0.069 -0.436 -0.448 -0.472 0.411 RESID 290 (L): -2.910 0.218 0.774 -1.143 -0.444 -0.234 RESID 291 (I): -1.359 -0.671 2.506 3.069 -3.985 -0.770 RESID 292 (G): 1.075 ----- 1.015 1.079 ----- 0.029 RESID 293 (M): -0.023 ----- 1.506 -0.569 -1.508 0.113 RESID 294 (K): ----- ----- ----- -0.991 0.163 -0.169 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 102 Average Difference: 0.478 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 109 Average Difference: 0.047 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.682 ppm Count: 98 Average Difference: 0.235 +/- 1.674 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 111 Average Difference: -0.002 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 103 Average Difference: 0.026 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 103 Average Difference: 0.037 +/- 0.497 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 125.651 -1.833 RESID 181 (L): HA 4.556 4.556 4.656 -0.100 RESID 181 (L): CA 54.450 54.450 53.700 0.750 RESID 181 (L): CB 41.878 41.878 42.841 -0.963 RESID 181 (L): H 8.061 8.061 7.991 0.070 RESID 182 (P): HA 4.314 4.314 4.524 -0.210 RESID 182 (P): C 175.737 175.737 176.223 -0.486 RESID 182 (P): CA 63.022 63.022 63.663 -0.641 RESID 182 (P): CB 32.040 32.040 32.495 -0.455 RESID 183 (S): N 115.771 115.771 112.660 3.111 RESID 183 (S): HA 4.518 4.518 4.570 -0.052 RESID 183 (S): C 171.762 171.762 172.137 -0.375 RESID 183 (S): CA 57.560 57.560 58.084 -0.524 RESID 183 (S): CB 65.372 65.372 65.532 -0.160 RESID 183 (S): H 7.681 7.681 7.587 0.094 RESID 184 (K): N 115.030 115.030 121.149 -6.119 RESID 184 (K): HA 4.245 4.245 4.616 -0.371 RESID 184 (K): C 177.540 177.540 174.989 2.551 RESID 184 (K): CA 56.158 56.158 56.838 -0.680 RESID 184 (K): CB 32.747 32.747 33.118 -0.371 RESID 184 (K): H 7.898 7.898 8.412 -0.514 RESID 185 (M): N 120.834 120.834 117.913 2.921 RESID 185 (M): HA 5.000 5.000 4.792 0.208 RESID 185 (M): C 172.762 172.762 174.012 -1.250 RESID 185 (M): CA 55.185 55.185 54.144 1.041 RESID 185 (M): CB 36.008 36.008 35.546 0.462 RESID 185 (M): H 8.481 8.481 8.463 0.018 RESID 186 (L): N 124.482 124.482 121.763 2.719 RESID 186 (L): HA 4.770 4.770 5.196 -0.426 RESID 186 (L): C 174.660 174.660 174.618 0.042 RESID 186 (L): CA 53.267 53.267 53.252 0.015 RESID 186 (L): CB 45.792 45.792 45.066 0.726 RESID 186 (L): H 8.988 8.988 8.099 0.889 RESID 187 (L): N 127.927 127.927 125.751 2.176 RESID 187 (L): HA 4.900 4.900 5.605 -0.705 RESID 187 (L): C 174.660 174.660 175.037 -0.377 RESID 187 (L): CA 53.952 53.952 52.906 1.046 RESID 187 (L): CB 42.857 42.857 46.371 -3.514 RESID 187 (L): H 8.913 8.913 9.095 -0.182 RESID 188 (V): N 127.959 127.959 122.294 5.665 RESID 188 (V): HA 5.089 5.089 5.299 -0.210 RESID 188 (V): C 174.814 174.814 175.651 -0.837 RESID 188 (V): CA 60.750 60.750 60.549 0.201 RESID 188 (V): CB 33.073 33.073 33.813 -0.740 RESID 188 (V): H 9.606 9.606 8.706 0.900 RESID 189 (Y): N 123.271 123.271 119.974 3.297 RESID 189 (Y): HA 5.052 5.052 4.992 0.061 RESID 189 (Y): C 172.609 172.609 176.475 -3.866 RESID 189 (Y): CA 55.825 55.825 56.068 -0.243 RESID 189 (Y): CB 38.943 38.943 41.370 -2.427 RESID 189 (Y): H 9.002 9.002 9.370 -0.368 RESID 190 (D): N 120.068 120.068 121.941 -1.873 RESID 190 (D): HA 4.382 4.382 4.502 -0.120 RESID 190 (D): C 176.790 176.790 176.441 0.349 RESID 190 (D): CA 55.733 55.733 55.597 0.136 RESID 190 (D): CB 38.617 38.617 39.986 -1.369 RESID 190 (D): H 9.198 9.198 8.896 0.302 RESID 191 (L): N 113.315 113.315 118.622 -5.307 RESID 191 (L): HA 3.521 3.521 4.591 -1.070 RESID 191 (L): C 178.121 178.121 177.958 0.163 RESID 191 (L): CA 58.199 58.199 56.148 2.051 RESID 191 (L): CB 41.878 41.878 41.406 0.472 RESID 191 (L): H 8.081 8.081 8.248 -0.167 RESID 192 (Y): N 110.419 110.419 118.797 -8.378 RESID 192 (Y): HA 4.270 4.270 4.484 -0.214 RESID 192 (Y): C 175.506 175.506 175.984 -0.478 RESID 192 (Y): CA 58.291 58.291 58.949 -0.658 RESID 192 (Y): CB 36.008 36.008 38.414 -2.406 RESID 192 (Y): H 7.736 7.736 7.602 0.134 RESID 193 (L): N 118.193 118.193 119.154 -0.961 RESID 193 (L): HA 4.224 4.224 3.662 0.562 RESID 193 (L): C 177.967 177.967 175.886 2.081 RESID 193 (L): CA 54.865 54.865 54.171 0.694 RESID 193 (L): CB 41.226 41.226 41.649 -0.423 RESID 193 (L): H 7.306 7.306 8.076 -0.770 RESID 194 (S): N 113.458 113.458 115.595 -2.137 RESID 194 (S): HA 4.900 4.900 4.660 0.240 RESID 194 (S): CA 55.011 55.011 55.901 -0.890 RESID 194 (S): CB 64.197 64.197 64.074 0.123 RESID 194 (S): H 7.501 7.501 7.318 0.183 RESID 195 (P): HA 4.195 4.195 3.999 0.196 RESID 195 (P): C 175.762 175.762 176.831 -1.069 RESID 195 (P): CA 64.441 64.441 64.788 -0.347 RESID 195 (P): CB 31.769 31.769 31.735 0.034 RESID 196 (K): N 115.802 115.802 115.126 0.676 RESID 196 (K): HA 4.045 4.045 4.115 -0.070 RESID 196 (K): C 177.513 177.513 178.047 -0.534 RESID 196 (K): CA 57.575 57.575 58.382 -0.807 RESID 196 (K): CB 32.095 32.095 32.592 -0.497 RESID 196 (K): H 7.687 7.687 7.723 -0.036 RESID 197 (L): N 117.646 117.646 119.808 -2.162 RESID 197 (L): HA 4.130 4.130 4.336 -0.206 RESID 197 (L): C 177.865 177.865 178.331 -0.466 RESID 197 (L): CA 55.596 55.596 57.333 -1.737 RESID 197 (L): CB 41.552 41.552 42.743 -1.191 RESID 197 (L): H 7.414 7.414 7.764 -0.350 RESID 198 (W): N 119.794 119.794 118.239 1.555 RESID 198 (W): HA 4.474 4.474 4.840 -0.366 RESID 198 (W): C 177.813 177.813 176.969 0.844 RESID 198 (W): CA 59.204 59.204 58.310 0.894 RESID 198 (W): CB 28.834 28.834 29.069 -0.235 RESID 198 (W): H 7.758 7.758 8.357 -0.599 RESID 199 (A): N 120.459 120.459 121.613 -1.154 RESID 199 (A): HA 3.924 3.924 3.191 0.733 RESID 199 (A): C 177.201 177.201 177.899 -0.698 RESID 199 (A): CA 53.587 53.587 53.198 0.389 RESID 199 (A): CB 18.072 18.072 17.657 0.415 RESID 199 (A): H 7.777 7.777 6.818 0.959 RESID 200 (L): N 117.255 117.255 115.316 1.939 RESID 200 (L): HA 4.151 4.151 4.344 -0.193 RESID 200 (L): C 176.813 176.813 175.560 1.253 RESID 200 (L): CA 55.322 55.322 54.931 0.391 RESID 200 (L): CB 41.878 41.878 43.197 -1.319 RESID 200 (L): H 7.697 7.697 7.233 0.464 RESID 201 (A): N 121.005 121.005 121.028 -0.023 RESID 201 (A): HA 4.052 4.052 4.619 -0.567 RESID 201 (A): C 178.326 178.326 175.533 2.793 RESID 201 (A): CA 52.491 52.491 51.236 1.255 RESID 201 (A): CB 19.050 19.050 20.681 -1.631 RESID 201 (A): H 7.540 7.540 7.130 0.410 RESID 202 (T): N 113.505 113.505 117.949 -4.444 RESID 202 (T): HA 4.387 4.387 4.807 -0.420 RESID 202 (T): CA 60.118 60.118 58.942 1.176 RESID 202 (T): CB 69.218 69.218 69.249 -0.031 RESID 202 (T): H 7.554 7.554 8.438 -0.884 RESID 206 (N): HA 4.760 4.760 4.563 0.197 RESID 206 (N): CA 52.530 52.530 55.163 -2.633 RESID 206 (N): CB 41.380 41.380 38.259 3.121 RESID 207 (G): C 173.788 173.788 174.096 -0.308 RESID 207 (G): CA 45.097 45.097 44.510 0.588 RESID 208 (R): N 120.021 120.021 122.117 -2.096 RESID 208 (R): C 176.737 176.737 178.137 -1.400 RESID 208 (R): CA 54.980 54.980 57.435 -2.455 RESID 208 (R): CB 33.065 33.065 30.635 2.430 RESID 208 (R): H 8.282 8.282 8.104 0.178 RESID 209 (V): N 120.068 120.068 119.925 0.143 RESID 209 (V): HA 3.751 3.751 3.745 0.006 RESID 209 (V): C 176.839 176.839 177.043 -0.204 RESID 209 (V): CA 65.005 65.005 65.293 -0.289 RESID 209 (V): CB 30.138 30.138 31.536 -1.398 RESID 209 (V): H 8.003 8.003 8.444 -0.441 RESID 210 (Q): N 121.364 121.364 118.138 3.226 RESID 210 (Q): HA 3.990 3.990 3.932 0.058 RESID 210 (Q): C 177.608 177.608 178.244 -0.636 RESID 210 (Q): CA 59.707 59.707 59.523 0.184 RESID 210 (Q): CB 27.855 27.855 28.011 -0.156 RESID 210 (Q): H 8.416 8.416 8.399 0.017 RESID 211 (E): N 119.489 119.489 119.006 0.483 RESID 211 (E): C 177.788 177.788 179.046 -1.258 RESID 211 (E): CA 59.387 59.387 59.006 0.381 RESID 211 (E): CB 34.930 34.930 29.644 5.286 RESID 211 (E): H 8.258 8.258 8.319 -0.061 RESID 212 (K): N 118.864 118.864 120.318 -1.454 RESID 212 (K): HA 3.934 3.934 4.197 -0.263 RESID 212 (K): C 179.249 179.249 179.318 -0.069 RESID 212 (K): CA 59.296 59.296 59.594 -0.298 RESID 212 (K): CB 32.421 32.421 32.640 -0.219 RESID 212 (K): H 7.765 7.765 7.425 0.340 RESID 213 (V): N 121.662 121.662 120.376 1.286 RESID 213 (V): HA 3.505 3.505 3.728 -0.223 RESID 213 (V): C 177.634 177.634 178.113 -0.479 RESID 213 (V): CA 66.905 66.905 67.236 -0.331 RESID 213 (V): CB 31.443 31.443 31.815 -0.372 RESID 213 (V): H 8.085 8.085 8.721 -0.636 RESID 214 (M): N 117.927 117.927 118.095 -0.168 RESID 214 (M): HA 3.676 3.676 4.058 -0.382 RESID 214 (M): C 176.813 176.813 178.681 -1.868 RESID 214 (M): CA 61.112 61.112 59.635 1.477 RESID 214 (M): CB 29.812 29.812 32.198 -2.386 RESID 214 (M): H 8.297 8.297 7.734 0.563 RESID 215 (E): N 117.912 117.912 119.455 -1.543 RESID 215 (E): HA 3.674 3.674 4.001 -0.327 RESID 215 (E): C 178.224 178.224 179.009 -0.785 RESID 215 (E): CA 59.707 59.707 59.517 0.190 RESID 215 (E): CB 29.160 29.160 29.771 -0.611 RESID 215 (E): H 8.405 8.405 7.807 0.598 RESID 216 (H): N 118.381 118.381 119.299 -0.918 RESID 216 (H): HA 4.234 4.234 4.321 -0.087 RESID 216 (H): C 177.506 177.506 178.207 -0.701 RESID 216 (H): CA 60.031 60.031 60.031 -0.000 RESID 216 (H): CB 30.464 30.464 29.962 0.502 RESID 216 (H): H 7.967 7.967 8.173 -0.206 RESID 217 (L): N 117.209 117.209 120.212 -3.003 RESID 217 (L): HA 3.890 3.890 4.163 -0.273 RESID 217 (L): CA 57.895 57.895 57.937 -0.042 RESID 217 (L): CB 41.552 41.552 41.732 -0.180 RESID 217 (L): H 8.273 8.273 8.871 -0.598 RESID 218 (L): N 122.302 122.302 120.086 2.216 RESID 218 (L): HA 4.009 4.009 3.846 0.163 RESID 218 (L): C 177.096 177.096 179.243 -2.147 RESID 218 (L): CA 60.750 60.750 58.518 2.232 RESID 218 (L): CB 39.269 39.269 41.361 -2.092 RESID 218 (L): H 9.017 9.017 7.711 1.306 RESID 219 (K): N 112.614 112.614 118.790 -6.176 RESID 219 (K): HA 3.858 3.858 3.994 -0.136 RESID 219 (K): C 179.121 179.121 179.153 -0.032 RESID 219 (K): CA 58.573 58.573 59.434 -0.861 RESID 219 (K): CB 32.095 32.095 32.304 -0.209 RESID 219 (K): H 7.581 7.581 7.420 0.161 RESID 220 (L): N 120.068 120.068 121.794 -1.726 RESID 220 (L): HA 3.812 3.812 3.891 -0.079 RESID 220 (L): C 178.711 178.711 178.717 -0.006 RESID 220 (L): CA 57.423 57.423 57.849 -0.426 RESID 220 (L): CB 42.531 42.531 42.188 0.343 RESID 220 (L): H 8.175 8.175 7.565 0.610 RESID 221 (F): N 112.614 112.614 117.180 -4.566 RESID 221 (F): HA 4.880 4.880 4.038 0.842 RESID 221 (F): C 177.788 177.788 177.726 0.062 RESID 221 (F): CA 61.077 61.077 61.207 -0.130 RESID 221 (F): CB 38.291 38.291 38.858 -0.568 RESID 221 (F): H 8.298 8.298 8.926 -0.628 RESID 222 (G): N 109.176 109.176 105.876 3.300 RESID 222 (G): C 174.890 174.890 175.418 -0.528 RESID 222 (G): CA 46.118 46.118 46.671 -0.553 RESID 222 (G): H 8.115 8.115 8.034 0.081 RESID 223 (T): N 111.083 111.083 115.239 -4.156 RESID 223 (T): HA 3.722 3.722 3.950 -0.228 RESID 223 (T): C 175.378 175.378 175.466 -0.088 RESID 223 (T): CA 63.863 63.863 64.504 -0.641 RESID 223 (T): CB 68.684 68.684 68.969 -0.285 RESID 223 (T): H 6.838 6.838 7.679 -0.841 RESID 224 (F): N 118.193 118.193 116.927 1.266 RESID 224 (F): HA 4.208 4.208 5.058 -0.850 RESID 224 (F): C 175.198 175.198 175.256 -0.058 RESID 224 (F): CA 60.026 60.026 55.606 4.420 RESID 224 (F): CB 39.269 39.269 39.502 -0.233 RESID 224 (F): H 7.551 7.551 6.761 0.790 RESID 225 (G): N 104.176 104.176 106.693 -2.517 RESID 225 (G): C 170.167 170.167 171.739 -1.572 RESID 225 (G): CA 44.487 44.487 44.222 0.265 RESID 225 (G): H 7.402 7.402 7.809 -0.407 RESID 226 (V): N 116.708 116.708 120.207 -3.499 RESID 226 (V): HA 3.904 3.904 4.179 -0.275 RESID 226 (V): C 177.044 177.044 174.442 2.602 RESID 226 (V): CA 64.045 64.045 61.148 2.897 RESID 226 (V): CB 32.421 32.421 33.200 -0.778 RESID 226 (V): H 8.049 8.049 8.319 -0.270 RESID 227 (I): N 131.052 131.052 126.326 4.726 RESID 227 (I): HA 4.026 4.026 3.764 0.262 RESID 227 (I): C 166.403 166.403 175.694 -9.291 RESID 227 (I): CA 60.848 60.848 60.434 0.414 RESID 227 (I): CB 39.596 39.596 38.029 1.567 RESID 227 (I): H 8.704 8.704 8.223 0.481 RESID 228 (S): N 122.302 122.302 122.616 -0.314 RESID 228 (S): HA 4.400 4.400 4.328 0.072 RESID 228 (S): C 176.147 176.147 174.309 1.838 RESID 228 (S): CA 59.492 59.492 60.555 -1.063 RESID 228 (S): CB 64.649 64.649 64.142 0.507 RESID 228 (S): H 8.995 8.995 9.217 -0.222 RESID 229 (S): N 112.301 112.301 112.841 -0.540 RESID 229 (S): HA 5.201 5.201 4.501 0.700 RESID 229 (S): C 171.891 171.891 171.925 -0.034 RESID 229 (S): CA 57.651 57.651 58.762 -1.111 RESID 229 (S): CB 65.159 65.159 64.528 0.630 RESID 229 (S): H 7.565 7.565 7.430 0.135 RESID 230 (V): N 120.457 120.457 124.501 -4.044 RESID 230 (V): HA 4.950 4.950 4.838 0.112 RESID 230 (V): C 172.891 172.891 175.270 -2.379 RESID 230 (V): CA 60.848 60.848 61.432 -0.584 RESID 230 (V): CB 35.030 35.030 33.604 1.426 RESID 230 (V): H 8.145 8.145 8.562 -0.417 RESID 231 (R): N 124.802 124.802 127.700 -2.898 RESID 231 (R): HA 5.161 5.161 4.704 0.457 RESID 231 (R): C 174.634 174.634 175.033 -0.399 RESID 231 (R): CA 54.317 54.317 54.560 -0.243 RESID 231 (R): CB 34.704 34.704 30.457 4.247 RESID 231 (R): H 8.307 8.307 9.158 -0.851 RESID 232 (I): N 124.177 124.177 122.181 1.996 RESID 232 (I): HA 4.720 4.720 4.737 -0.017 RESID 232 (I): C 175.403 175.403 174.889 0.514 RESID 232 (I): CA 58.216 58.216 59.671 -1.455 RESID 232 (I): CB 37.965 37.965 38.658 -0.693 RESID 232 (I): H 8.624 8.624 8.588 0.036 RESID 233 (L): N 130.150 130.150 125.801 4.349 RESID 233 (L): HA 4.730 4.730 4.845 -0.115 RESID 233 (L): C 175.096 175.096 175.611 -0.515 RESID 233 (L): CA 53.404 53.404 53.689 -0.285 RESID 233 (L): CB 42.205 42.205 42.905 -0.700 RESID 233 (L): H 9.283 9.283 8.368 0.915 RESID 234 (K): N 123.239 123.239 125.893 -2.654 RESID 234 (K): HA 4.639 4.639 4.701 -0.062 RESID 234 (K): CA 53.404 53.404 52.701 0.703 RESID 234 (K): CB 33.399 33.399 33.088 0.311 RESID 234 (K): H 8.420 8.420 8.592 -0.172 RESID 235 (P): HA 3.893 3.893 4.150 -0.257 RESID 235 (P): C 177.019 177.019 177.047 -0.028 RESID 235 (P): CA 63.550 63.550 63.821 -0.271 RESID 235 (P): CB 32.747 32.747 31.942 0.805 RESID 236 (G): N 110.426 110.426 108.231 2.195 RESID 236 (G): C 174.112 174.112 174.351 -0.239 RESID 236 (G): CA 45.466 45.466 45.675 -0.209 RESID 236 (G): H 8.623 8.623 8.723 -0.100 RESID 237 (R): N 118.583 118.583 118.864 -0.281 RESID 237 (R): HA 4.113 4.113 4.427 -0.314 RESID 237 (R): C 176.096 176.096 175.517 0.579 RESID 237 (R): CA 56.820 56.820 55.810 1.010 RESID 237 (R): CB 31.116 31.116 32.115 -0.999 RESID 237 (R): H 7.355 7.355 7.916 -0.561 RESID 238 (E): N 122.334 122.334 121.512 0.822 RESID 238 (E): HA 4.059 4.059 4.548 -0.489 RESID 238 (E): C 176.455 176.455 174.845 1.610 RESID 238 (E): CA 57.012 57.012 55.843 1.169 RESID 238 (E): CB 29.812 29.812 32.030 -2.218 RESID 238 (E): H 8.593 8.593 8.230 0.363 RESID 239 (L): N 126.357 126.357 126.903 -0.546 RESID 239 (L): HA 4.650 4.650 4.763 -0.113 RESID 239 (L): CA 52.125 52.125 51.879 0.246 RESID 239 (L): CB 43.183 43.183 44.042 -0.859 RESID 239 (L): H 8.577 8.577 8.491 0.086 RESID 240 (P): HA 4.261 4.261 4.675 -0.414 RESID 240 (P): CA 65.000 65.000 61.572 3.428 RESID 240 (P): CB 34.052 34.052 31.414 2.638 RESID 241 (P): C 178.352 178.352 178.612 -0.260 RESID 241 (P): CA 65.470 65.470 65.790 -0.320 RESID 241 (P): CB 31.830 31.830 31.756 0.074 RESID 242 (D): N 115.107 115.107 116.491 -1.384 RESID 242 (D): HA 4.286 4.286 4.421 -0.135 RESID 242 (D): CA 56.555 56.555 57.337 -0.783 RESID 242 (D): CB 39.269 39.269 40.664 -1.395 RESID 242 (D): H 8.947 8.947 8.827 0.120 RESID 243 (I): N 117.646 117.646 115.833 1.813 RESID 243 (I): HA 4.036 4.036 4.180 -0.144 RESID 243 (I): C 177.737 177.737 177.472 0.265 RESID 243 (I): CA 60.437 60.437 61.323 -0.886 RESID 243 (I): CB 36.660 36.660 37.107 -0.447 RESID 243 (I): H 7.340 7.340 7.533 -0.193 RESID 244 (R): N 122.334 122.334 121.867 0.467 RESID 244 (R): HA 3.808 3.808 3.909 -0.101 RESID 244 (R): C 178.608 178.608 178.994 -0.386 RESID 244 (R): CA 59.752 59.752 60.301 -0.549 RESID 244 (R): CB 29.486 29.486 30.074 -0.588 RESID 244 (R): H 8.208 8.208 8.437 -0.229 RESID 245 (R): N 115.739 115.739 115.958 -0.219 RESID 245 (R): CA 58.885 58.885 58.264 0.621 RESID 245 (R): H 7.732 7.732 7.579 0.153 RESID 246 (I): N 113.896 113.896 117.637 -3.741 RESID 246 (I): HA 4.330 4.330 3.927 0.403 RESID 246 (I): C 177.557 177.557 176.783 0.774 RESID 246 (I): CA 62.858 62.858 63.010 -0.151 RESID 246 (I): CB 38.617 38.617 38.704 -0.087 RESID 246 (I): H 7.475 7.475 7.515 -0.040 RESID 247 (S): N 116.318 116.318 114.780 1.538 RESID 247 (S): HA 4.166 4.166 2.716 1.450 RESID 247 (S): C 175.173 175.173 176.042 -0.869 RESID 247 (S): CA 61.305 61.305 60.831 0.474 RESID 247 (S): CB 62.915 62.915 62.881 0.034 RESID 247 (S): H 7.880 7.880 7.984 -0.104 RESID 248 (S): N 115.771 115.771 114.213 1.558 RESID 248 (S): HA 4.115 4.115 4.287 -0.172 RESID 248 (S): C 174.839 174.839 175.275 -0.436 RESID 248 (S): CA 60.666 60.666 59.249 1.417 RESID 248 (S): CB 62.702 62.702 62.988 -0.286 RESID 248 (S): H 7.752 7.752 7.630 0.122 RESID 249 (R): N 119.130 119.130 119.242 -0.112 RESID 249 (R): HA 4.350 4.350 4.379 -0.029 RESID 249 (R): C 175.275 175.275 177.535 -2.260 RESID 249 (R): CA 56.464 56.464 56.434 0.030 RESID 249 (R): CB 30.764 30.764 31.041 -0.277 RESID 249 (R): H 7.372 7.372 7.199 0.173 RESID 250 (Y): N 119.130 119.130 118.531 0.599 RESID 250 (Y): HA 4.620 4.620 4.765 -0.145 RESID 250 (Y): CA 56.647 56.647 53.394 3.253 RESID 250 (Y): CB 37.965 37.965 35.912 2.053 RESID 250 (Y): H 7.530 7.530 7.281 0.249 RESID 251 (S): HA 4.100 4.100 4.341 -0.241 RESID 251 (S): C 175.583 175.583 174.557 1.026 RESID 251 (S): CA 60.670 60.670 60.322 0.348 RESID 251 (S): CB 62.700 62.700 63.071 -0.371 RESID 252 (Q): N 121.396 121.396 124.056 -2.660 RESID 252 (Q): HA 4.140 4.140 4.430 -0.290 RESID 252 (Q): C 177.480 177.480 176.791 0.689 RESID 252 (Q): CA 59.204 59.204 56.373 2.831 RESID 252 (Q): CB 26.877 26.877 30.274 -3.397 RESID 252 (Q): H 9.316 9.316 8.653 0.663 RESID 253 (V): N 117.255 117.255 118.686 -1.431 RESID 253 (V): HA 3.768 3.768 3.939 -0.171 RESID 253 (V): C 176.352 176.352 176.297 0.055 RESID 253 (V): CA 64.639 64.639 62.527 2.112 RESID 253 (V): CB 30.464 30.464 31.041 -0.577 RESID 253 (V): H 7.540 7.540 8.205 -0.665 RESID 254 (G): N 113.552 113.552 106.865 6.687 RESID 254 (G): C 174.705 174.705 174.025 0.680 RESID 254 (G): CA 44.813 44.813 46.409 -1.596 RESID 254 (G): H 8.972 8.972 8.487 0.485 RESID 255 (T): N 108.544 108.544 112.366 -3.822 RESID 255 (T): HA 4.470 4.470 4.471 -0.001 RESID 255 (T): C 177.022 177.022 173.210 3.812 RESID 255 (T): CA 61.930 61.930 61.638 0.292 RESID 255 (T): CB 70.834 70.834 70.898 -0.064 RESID 255 (T): H 7.520 7.520 7.533 -0.013 RESID 256 (Q): N 119.130 119.130 123.524 -4.394 RESID 256 (Q): HA 4.800 4.800 4.537 0.263 RESID 256 (Q): C 174.198 174.198 174.299 -0.101 RESID 256 (Q): CA 54.135 54.135 55.547 -1.412 RESID 256 (Q): CB 32.473 32.473 28.837 3.636 RESID 256 (Q): H 8.101 8.101 8.644 -0.543 RESID 257 (E): N 123.271 123.271 123.467 -0.196 RESID 257 (E): HA 4.770 4.770 4.599 0.171 RESID 257 (E): C 175.326 175.326 174.607 0.719 RESID 257 (E): CA 57.743 57.743 55.842 1.901 RESID 257 (E): CB 29.486 29.486 32.159 -2.673 RESID 257 (E): H 9.027 9.027 8.524 0.503 RESID 258 (C): N 121.396 121.396 122.650 -1.254 RESID 258 (C): HA 5.250 5.250 5.237 0.014 RESID 258 (C): C 172.121 172.121 173.637 -1.516 RESID 258 (C): CA 57.103 57.103 57.157 -0.054 RESID 258 (C): CB 31.443 31.443 30.974 0.469 RESID 258 (C): H 8.492 8.492 8.279 0.213 RESID 259 (A): N 121.396 121.396 125.932 -4.536 RESID 259 (A): HA 5.613 5.613 4.920 0.693 RESID 259 (A): C 175.788 175.788 175.495 0.293 RESID 259 (A): CA 50.116 50.116 50.823 -0.707 RESID 259 (A): CB 23.616 23.616 22.899 0.716 RESID 259 (A): H 9.405 9.405 8.443 0.962 RESID 260 (I): N 118.552 118.552 122.804 -4.252 RESID 260 (I): HA 5.087 5.087 4.727 0.360 RESID 260 (I): C 176.096 176.096 175.071 1.025 RESID 260 (I): CA 59.478 59.478 58.329 1.149 RESID 260 (I): CB 39.922 39.922 39.226 0.696 RESID 260 (I): H 8.916 8.916 8.890 0.026 RESID 261 (V): N 130.115 130.115 123.025 7.090 RESID 261 (V): HA 4.241 4.241 5.234 -0.993 RESID 261 (V): C 172.916 172.916 175.548 -2.632 RESID 261 (V): CA 61.259 61.259 58.840 2.419 RESID 261 (V): CB 33.399 33.399 33.738 -0.339 RESID 261 (V): H 8.961 8.961 8.997 -0.036 RESID 262 (E): N 127.615 127.615 124.401 3.214 RESID 262 (E): HA 5.036 5.036 4.765 0.271 RESID 262 (E): C 175.173 175.173 175.024 0.149 RESID 262 (E): CA 54.089 54.089 54.748 -0.659 RESID 262 (E): CB 33.073 33.073 31.770 1.303 RESID 262 (E): H 8.582 8.582 8.685 -0.103 RESID 263 (F): N 126.365 126.365 124.031 2.334 RESID 263 (F): HA 4.750 4.750 5.013 -0.263 RESID 263 (F): C 175.608 175.608 177.010 -1.402 RESID 263 (F): CA 58.154 58.154 57.423 0.731 RESID 263 (F): CB 40.900 40.900 40.318 0.582 RESID 263 (F): H 8.881 8.881 9.068 -0.187 RESID 264 (E): N 119.130 119.130 119.899 -0.769 RESID 264 (E): HA 4.036 4.036 4.240 -0.204 RESID 264 (E): C 177.096 177.096 176.414 0.682 RESID 264 (E): CA 59.798 59.798 58.175 1.623 RESID 264 (E): CB 30.464 30.464 30.750 -0.286 RESID 264 (E): H 8.202 8.202 8.572 -0.370 RESID 265 (E): N 115.771 115.771 115.725 0.046 RESID 265 (E): HA 4.830 4.830 4.460 0.370 RESID 265 (E): C 176.762 176.762 176.268 0.494 RESID 265 (E): CA 53.861 53.861 55.813 -1.952 RESID 265 (E): CB 31.769 31.769 32.307 -0.538 RESID 265 (E): H 8.793 8.793 7.783 1.010 RESID 266 (V): N 123.818 123.818 123.150 0.668 RESID 266 (V): HA 3.572 3.572 3.751 -0.179 RESID 266 (V): C 177.096 177.096 176.573 0.523 RESID 266 (V): CA 65.690 65.690 65.478 0.212 RESID 266 (V): CB 31.443 31.443 31.673 -0.230 RESID 266 (V): H 8.857 8.857 8.837 0.020 RESID 267 (E): N 117.919 117.919 120.595 -2.676 RESID 267 (E): HA 3.794 3.794 4.122 -0.328 RESID 267 (E): C 178.326 178.326 178.596 -0.270 RESID 267 (E): CA 60.346 60.346 59.877 0.469 RESID 267 (E): CB 28.834 28.834 28.915 -0.081 RESID 267 (E): H 8.935 8.935 8.909 0.026 RESID 268 (A): N 120.068 120.068 122.822 -2.754 RESID 268 (A): HA 3.861 3.861 4.325 -0.464 RESID 268 (A): C 177.249 177.249 179.112 -1.863 RESID 268 (A): CA 54.683 54.683 54.971 -0.288 RESID 268 (A): CB 20.355 20.355 18.851 1.504 RESID 268 (A): H 6.609 6.609 8.094 -1.485 RESID 269 (A): N 119.794 119.794 121.715 -1.921 RESID 269 (A): HA 2.975 2.975 3.502 -0.527 RESID 269 (A): C 179.249 179.249 179.187 0.062 RESID 269 (A): CA 54.683 54.683 54.989 -0.306 RESID 269 (A): CB 17.746 17.746 18.099 -0.353 RESID 269 (A): H 6.555 6.555 7.634 -1.079 RESID 270 (I): N 116.982 116.982 118.615 -1.633 RESID 270 (I): HA 3.534 3.534 3.637 -0.103 RESID 270 (I): C 178.660 178.660 177.297 1.363 RESID 270 (I): CA 65.507 65.507 65.401 0.106 RESID 270 (I): CB 37.965 37.965 37.993 -0.028 RESID 270 (I): H 8.000 8.000 8.648 -0.648 RESID 271 (K): N 119.794 119.794 119.570 0.224 RESID 271 (K): HA 3.945 3.945 3.954 -0.009 RESID 271 (K): C 179.377 179.377 178.638 0.739 RESID 271 (K): CA 59.204 59.204 59.517 -0.313 RESID 271 (K): CB 32.095 32.095 32.013 0.083 RESID 271 (K): H 7.625 7.625 7.747 -0.122 RESID 272 (A): N 123.818 123.818 120.727 3.091 RESID 272 (A): HA 2.546 2.546 3.971 -1.425 RESID 272 (A): C 175.121 175.121 179.535 -4.414 RESID 272 (A): CA 54.691 54.691 54.383 0.308 RESID 272 (A): CB 20.028 20.028 18.291 1.737 RESID 272 (A): H 8.074 8.074 7.716 0.358 RESID 273 (H): N 118.193 118.193 119.459 -1.266 RESID 273 (H): HA 3.809 3.809 4.159 -0.350 RESID 273 (H): C 176.839 176.839 177.634 -0.795 RESID 273 (H): CA 60.620 60.620 59.333 1.288 RESID 273 (H): CB 30.464 30.464 29.658 0.806 RESID 273 (H): H 8.235 8.235 8.794 -0.559 RESID 274 (E): N 117.919 117.919 118.370 -0.451 RESID 274 (E): HA 3.688 3.688 3.939 -0.251 RESID 274 (E): C 179.454 179.454 179.021 0.433 RESID 274 (E): CA 59.570 59.570 59.445 0.125 RESID 274 (E): CB 29.160 29.160 29.319 -0.159 RESID 274 (E): H 8.402 8.402 7.808 0.594 RESID 275 (F): N 120.459 120.459 121.635 -1.176 RESID 275 (F): HA 4.306 4.306 4.068 0.238 RESID 275 (F): C 177.249 177.249 177.310 -0.061 RESID 275 (F): CA 60.620 60.620 61.216 -0.596 RESID 275 (F): CB 39.596 39.596 38.882 0.714 RESID 275 (F): H 7.875 7.875 7.485 0.390 RESID 276 (M): N 117.646 117.646 117.567 0.079 RESID 276 (M): HA 4.149 4.149 3.691 0.458 RESID 276 (M): C 175.429 175.429 178.129 -2.700 RESID 276 (M): CA 55.870 55.870 58.824 -2.954 RESID 276 (M): CB 30.138 30.138 32.559 -2.421 RESID 276 (M): H 7.911 7.911 8.192 -0.281 RESID 277 (I): N 121.052 121.052 122.142 -1.090 RESID 277 (I): HA 3.729 3.729 3.486 0.243 RESID 277 (I): C 178.513 178.513 178.587 -0.074 RESID 277 (I): CA 64.548 64.548 65.332 -0.784 RESID 277 (I): CB 37.313 37.313 37.629 -0.316 RESID 277 (I): H 8.040 8.040 8.579 -0.539 RESID 278 (T): N 114.489 114.489 114.149 0.340 RESID 278 (T): HA 3.995 3.995 3.952 0.043 RESID 278 (T): C 175.198 175.198 175.716 -0.518 RESID 278 (T): CA 65.324 65.324 65.847 -0.523 RESID 278 (T): CB 69.110 69.110 68.741 0.369 RESID 278 (T): H 7.565 7.565 8.186 -0.621 RESID 279 (E): N 121.005 121.005 119.153 1.852 RESID 279 (E): HA 4.134 4.134 4.016 0.118 RESID 279 (E): C 173.814 173.814 177.646 -3.832 RESID 279 (E): CA 57.651 57.651 58.630 -0.979 RESID 279 (E): CB 29.486 29.486 30.031 -0.545 RESID 279 (E): H 7.920 7.920 7.551 0.369 RESID 280 (S): N 112.567 112.567 112.837 -0.270 RESID 280 (S): HA 4.212 4.212 4.130 0.082 RESID 280 (S): C 177.813 177.813 175.321 2.492 RESID 280 (S): CA 56.480 56.480 59.826 -3.346 RESID 280 (S): CB 65.295 65.295 63.388 1.907 RESID 280 (S): H 7.565 7.565 8.009 -0.444 RESID 281 (Q): N 120.732 120.732 123.035 -2.303 RESID 281 (Q): HA 4.212 4.212 3.983 0.229 RESID 281 (Q): C 176.660 176.660 176.723 -0.063 RESID 281 (Q): CA 56.555 56.555 57.671 -1.116 RESID 281 (Q): CB 27.855 27.855 28.913 -1.058 RESID 281 (Q): H 7.522 7.522 7.329 0.193 RESID 282 (G): N 111.364 111.364 112.347 -0.983 RESID 282 (G): C 173.608 173.608 174.144 -0.536 RESID 282 (G): CA 45.466 45.466 44.914 0.552 RESID 282 (G): H 8.518 8.518 8.585 -0.067 RESID 283 (K): N 118.583 118.583 123.737 -5.154 RESID 283 (K): C 175.480 175.480 176.115 -0.635 RESID 283 (K): CA 55.596 55.596 54.946 0.650 RESID 283 (K): CB 33.755 33.755 33.483 0.272 RESID 283 (K): H 7.599 7.599 7.737 -0.138 RESID 284 (E): N 120.068 120.068 125.403 -5.335 RESID 284 (E): HA 4.323 4.323 4.137 0.186 RESID 284 (E): CA 56.327 56.327 56.631 -0.304 RESID 284 (E): CB 29.486 29.486 28.092 1.394 RESID 284 (E): H 8.374 8.374 8.832 -0.458 RESID 285 (N): N 120.068 120.068 118.503 1.565 RESID 285 (N): HA 4.660 4.660 4.868 -0.208 RESID 285 (N): C 174.596 174.596 174.509 0.087 RESID 285 (N): CA 51.440 51.440 51.433 0.007 RESID 285 (N): CB 41.226 41.226 41.512 -0.286 RESID 285 (N): H 7.949 7.949 8.321 -0.372 RESID 286 (M): N 119.130 119.130 122.413 -3.283 RESID 286 (M): HA 4.398 4.398 4.406 -0.008 RESID 286 (M): C 173.429 173.429 174.670 -1.241 RESID 286 (M): CA 56.236 56.236 56.711 -0.475 RESID 286 (M): CB 33.725 33.725 32.318 1.407 RESID 286 (M): H 8.199 8.199 8.434 -0.235 RESID 287 (K): N 119.130 119.130 125.324 -6.194 RESID 287 (K): HA 4.444 4.444 4.446 -0.002 RESID 287 (K): C 174.070 174.070 174.544 -0.474 RESID 287 (K): CA 54.500 54.500 54.271 0.229 RESID 287 (K): CB 36.660 36.660 36.304 0.356 RESID 287 (K): H 7.693 7.693 7.950 -0.257 RESID 288 (A): N 117.646 117.646 121.079 -3.433 RESID 288 (A): HA 5.800 5.800 5.566 0.234 RESID 288 (A): C 176.147 176.147 175.555 0.592 RESID 288 (A): CA 50.527 50.527 50.552 -0.025 RESID 288 (A): CB 24.268 24.268 22.445 1.823 RESID 288 (A): H 8.194 8.194 8.035 0.159 RESID 289 (V): N 116.982 116.982 119.541 -2.559 RESID 289 (V): HA 4.600 4.600 4.535 0.065 RESID 289 (V): C 173.634 173.634 174.654 -1.020 RESID 289 (V): CA 59.935 59.935 61.065 -1.130 RESID 289 (V): CB 35.682 35.682 36.893 -1.211 RESID 289 (V): H 9.084 9.084 9.144 -0.060 RESID 290 (L): N 127.295 127.295 125.073 2.222 RESID 290 (L): HA 4.400 4.400 4.359 0.041 RESID 290 (L): C 176.403 176.403 176.118 0.285 RESID 290 (L): CA 54.363 54.363 54.149 0.214 RESID 290 (L): CB 41.552 41.552 42.294 -0.742 RESID 290 (L): H 7.734 7.734 8.722 -0.988 RESID 291 (I): N 126.084 126.084 123.978 2.106 RESID 291 (I): HA 3.810 3.810 4.346 -0.536 RESID 291 (I): C 176.711 176.711 175.329 1.382 RESID 291 (I): CA 62.219 62.219 59.612 2.607 RESID 291 (I): CB 37.639 37.639 36.732 0.907 RESID 291 (I): H 8.189 8.189 8.866 -0.677 RESID 292 (G): N 115.427 115.427 115.110 0.317 RESID 292 (G): C 173.751 173.751 173.217 0.534 RESID 292 (G): CA 45.199 45.199 45.772 -0.573 RESID 292 (G): H 8.358 8.358 8.324 0.034 RESID 293 (M): N 119.521 119.521 119.807 -0.286 RESID 293 (M): C 175.814 175.814 174.313 1.501 RESID 293 (M): CA 55.231 55.231 54.961 0.270 RESID 293 (M): CB 33.114 33.114 36.573 -3.459 RESID 293 (M): H 8.286 8.286 8.280 0.006 RESID 294 (K): CA 54.135 54.135 55.190 -1.055 RESID 294 (K): CB 32.313 32.313 32.681 -0.368 RESID 294 (K): H 8.297 8.297 8.216 0.081 N HA C CA CB H RESID 182 (P): ----- -0.210 -0.486 -0.641 -0.455 ----- RESID 183 (S): 3.111 -0.052 -0.375 -0.524 -0.160 0.094 RESID 184 (K): -6.119 -0.371 2.551 -0.680 -0.371 -0.514 RESID 185 (M): 2.921 0.208 -1.250 1.041 0.462 0.018 RESID 186 (L): 2.719 -0.426 0.042 0.015 0.726 0.889 RESID 187 (L): 2.176 -0.705 -0.377 1.046 -3.514 -0.182 RESID 188 (V): 5.665 -0.210 -0.837 0.201 -0.740 0.900 RESID 189 (Y): 3.297 0.061 -3.866 -0.243 -2.427 -0.368 RESID 190 (D): -1.873 -0.120 0.349 0.136 -1.369 0.302 RESID 191 (L): -5.307 -1.070 0.163 2.051 0.472 -0.167 RESID 192 (Y): -8.378 -0.214 -0.478 -0.658 -2.406 0.134 RESID 193 (L): -0.961 0.562 2.081 0.694 -0.423 -0.770 RESID 194 (S): -2.137 0.240 ----- -0.890 0.123 0.183 RESID 195 (P): ----- 0.196 -1.069 -0.347 0.034 ----- RESID 196 (K): 0.676 -0.070 -0.534 -0.807 -0.497 -0.036 RESID 197 (L): -2.162 -0.206 -0.466 -1.737 -1.191 -0.350 RESID 198 (W): 1.555 -0.366 0.844 0.894 -0.235 -0.599 RESID 199 (A): -1.154 0.733 -0.698 0.389 0.415 0.959 RESID 200 (L): 1.939 -0.193 1.253 0.391 -1.319 0.464 RESID 201 (A): -0.023 -0.567 2.793 1.255 -1.631 0.410 RESID 202 (T): -4.444 -0.420 ----- 1.176 -0.031 -0.884 RESID 206 (N): ----- 0.197 ----- -2.633 3.121 ----- RESID 207 (G): ----- ----- -0.308 0.588 ----- ----- RESID 208 (R): -2.096 ----- -1.400 -2.455 2.430 0.178 RESID 209 (V): 0.143 0.006 -0.204 -0.289 -1.398 -0.441 RESID 210 (Q): 3.226 0.058 -0.636 0.184 -0.156 0.017 RESID 211 (E): 0.483 ----- -1.258 0.381 5.286 -0.061 RESID 212 (K): -1.454 -0.263 -0.069 -0.298 -0.219 0.340 RESID 213 (V): 1.286 -0.223 -0.479 -0.331 -0.372 -0.636 RESID 214 (M): -0.168 -0.382 -1.868 1.477 -2.386 0.563 RESID 215 (E): -1.543 -0.327 -0.785 0.190 -0.611 0.598 RESID 216 (H): -0.918 -0.087 -0.701 -0.000 0.502 -0.206 RESID 217 (L): -3.003 -0.273 ----- -0.042 -0.180 -0.598 RESID 218 (L): 2.216 0.163 -2.147 2.232 -2.092 1.306 RESID 219 (K): -6.176 -0.136 -0.032 -0.861 -0.209 0.161 RESID 220 (L): -1.726 -0.079 -0.006 -0.426 0.343 0.610 RESID 221 (F): -4.566 0.842 0.062 -0.130 -0.568 -0.628 RESID 222 (G): 3.300 ----- -0.528 -0.553 ----- 0.081 RESID 223 (T): -4.156 -0.228 -0.088 -0.641 -0.285 -0.841 RESID 224 (F): 1.266 -0.850 -0.058 4.420 -0.233 0.790 RESID 225 (G): -2.517 ----- -1.572 0.265 ----- -0.407 RESID 226 (V): -3.499 -0.275 2.602 2.897 -0.778 -0.270 RESID 227 (I): 4.726 0.262 -9.291 0.414 1.567 0.481 RESID 228 (S): -0.314 0.072 1.838 -1.063 0.507 -0.222 RESID 229 (S): -0.540 0.700 -0.034 -1.111 0.630 0.135 RESID 230 (V): -4.044 0.112 -2.379 -0.584 1.426 -0.417 RESID 231 (R): -2.898 0.457 -0.399 -0.243 4.247 -0.851 RESID 232 (I): 1.996 -0.017 0.514 -1.455 -0.693 0.036 RESID 233 (L): 4.349 -0.115 -0.515 -0.285 -0.700 0.915 RESID 234 (K): -2.654 -0.062 ----- 0.703 0.311 -0.172 RESID 235 (P): ----- -0.257 -0.028 -0.271 0.805 ----- RESID 236 (G): 2.195 ----- -0.239 -0.209 ----- -0.100 RESID 237 (R): -0.281 -0.314 0.579 1.010 -0.999 -0.561 RESID 238 (E): 0.822 -0.489 1.610 1.169 -2.218 0.363 RESID 239 (L): -0.546 -0.113 ----- 0.246 -0.859 0.086 RESID 240 (P): ----- -0.414 ----- 3.428 2.638 ----- RESID 241 (P): ----- ----- -0.260 -0.320 0.074 ----- RESID 242 (D): -1.384 -0.135 ----- -0.783 -1.395 0.120 RESID 243 (I): 1.813 -0.144 0.265 -0.886 -0.447 -0.193 RESID 244 (R): 0.467 -0.101 -0.386 -0.549 -0.588 -0.229 RESID 245 (R): -0.219 ----- ----- 0.621 ----- 0.153 RESID 246 (I): -3.741 0.403 0.774 -0.151 -0.087 -0.040 RESID 247 (S): 1.538 1.450 -0.869 0.474 0.034 -0.104 RESID 248 (S): 1.558 -0.172 -0.436 1.417 -0.286 0.122 RESID 249 (R): -0.112 -0.029 -2.260 0.030 -0.277 0.173 RESID 250 (Y): 0.599 -0.145 ----- 3.253 2.053 0.249 RESID 251 (S): ----- -0.241 1.026 0.348 -0.371 ----- RESID 252 (Q): -2.660 -0.290 0.689 2.831 -3.397 0.663 RESID 253 (V): -1.431 -0.171 0.055 2.112 -0.577 -0.665 RESID 254 (G): 6.687 ----- 0.680 -1.596 ----- 0.485 RESID 255 (T): -3.822 -0.001 3.812 0.292 -0.064 -0.013 RESID 256 (Q): -4.394 0.263 -0.101 -1.412 3.636 -0.543 RESID 257 (E): -0.196 0.171 0.719 1.901 -2.673 0.503 RESID 258 (C): -1.254 0.014 -1.516 -0.054 0.469 0.213 RESID 259 (A): -4.536 0.693 0.293 -0.707 0.716 0.962 RESID 260 (I): -4.252 0.360 1.025 1.149 0.696 0.026 RESID 261 (V): 7.090 -0.993 -2.632 2.419 -0.339 -0.036 RESID 262 (E): 3.214 0.271 0.149 -0.659 1.303 -0.103 RESID 263 (F): 2.334 -0.263 -1.402 0.731 0.582 -0.187 RESID 264 (E): -0.769 -0.204 0.682 1.623 -0.286 -0.370 RESID 265 (E): 0.046 0.370 0.494 -1.952 -0.538 1.010 RESID 266 (V): 0.668 -0.179 0.523 0.212 -0.230 0.020 RESID 267 (E): -2.676 -0.328 -0.270 0.469 -0.081 0.026 RESID 268 (A): -2.754 -0.464 -1.863 -0.288 1.504 -1.485 RESID 269 (A): -1.921 -0.527 0.062 -0.306 -0.353 -1.079 RESID 270 (I): -1.633 -0.103 1.363 0.106 -0.028 -0.648 RESID 271 (K): 0.224 -0.009 0.739 -0.313 0.083 -0.122 RESID 272 (A): 3.091 -1.425 -4.414 0.308 1.737 0.358 RESID 273 (H): -1.266 -0.350 -0.795 1.288 0.806 -0.559 RESID 274 (E): -0.451 -0.251 0.433 0.125 -0.159 0.594 RESID 275 (F): -1.176 0.238 -0.061 -0.596 0.714 0.390 RESID 276 (M): 0.079 0.458 -2.700 -2.954 -2.421 -0.281 RESID 277 (I): -1.090 0.243 -0.074 -0.784 -0.316 -0.539 RESID 278 (T): 0.340 0.043 -0.518 -0.523 0.369 -0.621 RESID 279 (E): 1.852 0.118 -3.832 -0.979 -0.545 0.369 RESID 280 (S): -0.270 0.082 2.492 -3.346 1.907 -0.444 RESID 281 (Q): -2.303 0.229 -0.063 -1.116 -1.058 0.193 RESID 282 (G): -0.983 ----- -0.536 0.552 ----- -0.067 RESID 283 (K): -5.154 ----- -0.635 0.650 0.272 -0.138 RESID 284 (E): -5.335 0.186 ----- -0.304 1.394 -0.458 RESID 285 (N): 1.565 -0.208 0.087 0.007 -0.286 -0.372 RESID 286 (M): -3.283 -0.008 -1.241 -0.475 1.407 -0.235 RESID 287 (K): -6.194 -0.002 -0.474 0.229 0.356 -0.257 RESID 288 (A): -3.433 0.234 0.592 -0.025 1.823 0.159 RESID 289 (V): -2.559 0.065 -1.020 -1.130 -1.211 -0.060 RESID 290 (L): 2.222 0.041 0.285 0.214 -0.742 -0.988 RESID 291 (I): 2.106 -0.536 1.382 2.607 0.907 -0.677 RESID 292 (G): 0.317 ----- 0.534 -0.573 ----- 0.034 RESID 293 (M): -0.286 ----- 1.501 0.270 -3.459 0.006 RESID 294 (K): ----- ----- ----- -1.055 -0.368 0.081 DATA CS_STAT_INFO N RMS: 2.942 ppm Count: 102 Average Difference: 0.600 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 109 Average Difference: 0.049 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.640 ppm Count: 98 Average Difference: 0.264 +/- 1.627 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 111 Average Difference: -0.105 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 103 Average Difference: 0.062 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 103 Average Difference: 0.037 +/- 0.501 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 124.269 -0.451 RESID 181 (L): HA 4.556 4.556 4.557 -0.001 RESID 181 (L): CA 54.450 54.450 53.587 0.863 RESID 181 (L): CB 41.878 41.878 42.832 -0.954 RESID 181 (L): H 8.061 8.061 8.040 0.021 RESID 182 (P): HA 4.314 4.314 4.507 -0.193 RESID 182 (P): C 175.737 175.737 176.108 -0.371 RESID 182 (P): CA 63.022 63.022 63.339 -0.317 RESID 182 (P): CB 32.040 32.040 32.306 -0.266 RESID 183 (S): N 115.771 115.771 112.438 3.333 RESID 183 (S): HA 4.518 4.518 4.528 -0.010 RESID 183 (S): C 171.762 171.762 172.382 -0.620 RESID 183 (S): CA 57.560 57.560 58.477 -0.917 RESID 183 (S): CB 65.372 65.372 65.785 -0.413 RESID 183 (S): H 7.681 7.681 7.679 0.002 RESID 184 (K): N 115.030 115.030 122.471 -7.441 RESID 184 (K): HA 4.245 4.245 4.603 -0.358 RESID 184 (K): C 177.540 177.540 175.201 2.339 RESID 184 (K): CA 56.158 56.158 56.628 -0.470 RESID 184 (K): CB 32.747 32.747 33.534 -0.787 RESID 184 (K): H 7.898 7.898 8.395 -0.497 RESID 185 (M): N 120.834 120.834 119.338 1.496 RESID 185 (M): HA 5.000 5.000 4.715 0.285 RESID 185 (M): C 172.762 172.762 174.037 -1.275 RESID 185 (M): CA 55.185 55.185 54.218 0.967 RESID 185 (M): CB 36.008 36.008 35.774 0.234 RESID 185 (M): H 8.481 8.481 7.980 0.501 RESID 186 (L): N 124.482 124.482 121.805 2.677 RESID 186 (L): HA 4.770 4.770 5.113 -0.343 RESID 186 (L): C 174.660 174.660 174.711 -0.051 RESID 186 (L): CA 53.267 53.267 53.267 0.000 RESID 186 (L): CB 45.792 45.792 45.276 0.516 RESID 186 (L): H 8.988 8.988 8.076 0.912 RESID 187 (L): N 127.927 127.927 124.238 3.689 RESID 187 (L): HA 4.900 4.900 5.668 -0.768 RESID 187 (L): C 174.660 174.660 175.029 -0.369 RESID 187 (L): CA 53.952 53.952 52.926 1.026 RESID 187 (L): CB 42.857 42.857 45.036 -2.179 RESID 187 (L): H 8.913 8.913 8.607 0.306 RESID 188 (V): N 127.959 127.959 115.298 12.661 RESID 188 (V): HA 5.089 5.089 5.475 -0.386 RESID 188 (V): C 174.814 174.814 175.024 -0.210 RESID 188 (V): CA 60.750 60.750 59.479 1.271 RESID 188 (V): CB 33.073 33.073 35.372 -2.299 RESID 188 (V): H 9.606 9.606 9.150 0.456 RESID 189 (Y): N 123.271 123.271 115.257 8.014 RESID 189 (Y): HA 5.052 5.052 5.539 -0.487 RESID 189 (Y): C 172.609 172.609 174.309 -1.700 RESID 189 (Y): CA 55.825 55.825 54.995 0.830 RESID 189 (Y): CB 38.943 38.943 40.217 -1.274 RESID 189 (Y): H 9.002 9.002 8.995 0.007 RESID 190 (D): N 120.068 120.068 120.305 -0.237 RESID 190 (D): HA 4.382 4.382 4.323 0.059 RESID 190 (D): C 176.790 176.790 174.572 2.218 RESID 190 (D): CA 55.733 55.733 55.687 0.046 RESID 190 (D): CB 38.617 38.617 40.146 -1.529 RESID 190 (D): H 9.198 9.198 9.186 0.012 RESID 191 (L): N 113.315 113.315 118.094 -4.779 RESID 191 (L): HA 3.521 3.521 4.341 -0.820 RESID 191 (L): C 178.121 178.121 177.384 0.737 RESID 191 (L): CA 58.199 58.199 57.602 0.597 RESID 191 (L): CB 41.878 41.878 41.564 0.314 RESID 191 (L): H 8.081 8.081 7.987 0.094 RESID 192 (Y): N 110.419 110.419 120.203 -9.784 RESID 192 (Y): HA 4.270 4.270 4.404 -0.134 RESID 192 (Y): C 175.506 175.506 175.947 -0.441 RESID 192 (Y): CA 58.291 58.291 59.915 -1.624 RESID 192 (Y): CB 36.008 36.008 38.019 -2.010 RESID 192 (Y): H 7.736 7.736 8.125 -0.389 RESID 193 (L): N 118.193 118.193 118.038 0.155 RESID 193 (L): HA 4.224 4.224 4.106 0.118 RESID 193 (L): C 177.967 177.967 176.157 1.810 RESID 193 (L): CA 54.865 54.865 54.546 0.319 RESID 193 (L): CB 41.226 41.226 41.462 -0.236 RESID 193 (L): H 7.306 7.306 8.008 -0.702 RESID 194 (S): N 113.458 113.458 116.496 -3.038 RESID 194 (S): HA 4.900 4.900 4.602 0.298 RESID 194 (S): CA 55.011 55.011 56.952 -1.941 RESID 194 (S): CB 64.197 64.197 64.200 -0.003 RESID 194 (S): H 7.501 7.501 7.268 0.233 RESID 195 (P): HA 4.195 4.195 4.136 0.059 RESID 195 (P): C 175.762 175.762 176.904 -1.142 RESID 195 (P): CA 64.441 64.441 65.109 -0.668 RESID 195 (P): CB 31.769 31.769 31.961 -0.192 RESID 196 (K): N 115.802 115.802 114.655 1.147 RESID 196 (K): HA 4.045 4.045 4.108 -0.063 RESID 196 (K): C 177.513 177.513 177.392 0.121 RESID 196 (K): CA 57.575 57.575 57.669 -0.094 RESID 196 (K): CB 32.095 32.095 32.448 -0.353 RESID 196 (K): H 7.687 7.687 7.998 -0.311 RESID 197 (L): N 117.646 117.646 119.518 -1.872 RESID 197 (L): HA 4.130 4.130 4.229 -0.099 RESID 197 (L): C 177.865 177.865 178.861 -0.996 RESID 197 (L): CA 55.596 55.596 57.426 -1.830 RESID 197 (L): CB 41.552 41.552 42.489 -0.937 RESID 197 (L): H 7.414 7.414 7.700 -0.286 RESID 198 (W): N 119.794 119.794 118.561 1.233 RESID 198 (W): HA 4.474 4.474 4.599 -0.125 RESID 198 (W): C 177.813 177.813 176.740 1.073 RESID 198 (W): CA 59.204 59.204 58.034 1.170 RESID 198 (W): CB 28.834 28.834 28.558 0.276 RESID 198 (W): H 7.758 7.758 7.841 -0.083 RESID 199 (A): N 120.459 120.459 122.128 -1.669 RESID 199 (A): HA 3.924 3.924 3.170 0.754 RESID 199 (A): C 177.201 177.201 178.412 -1.211 RESID 199 (A): CA 53.587 53.587 53.194 0.393 RESID 199 (A): CB 18.072 18.072 17.375 0.697 RESID 199 (A): H 7.777 7.777 6.952 0.825 RESID 200 (L): N 117.255 117.255 117.084 0.171 RESID 200 (L): HA 4.151 4.151 4.156 -0.005 RESID 200 (L): C 176.813 176.813 176.253 0.560 RESID 200 (L): CA 55.322 55.322 54.933 0.389 RESID 200 (L): CB 41.878 41.878 42.616 -0.738 RESID 200 (L): H 7.697 7.697 7.244 0.453 RESID 201 (A): N 121.005 121.005 120.360 0.645 RESID 201 (A): HA 4.052 4.052 4.083 -0.031 RESID 201 (A): C 178.326 178.326 176.297 2.029 RESID 201 (A): CA 52.491 52.491 52.837 -0.346 RESID 201 (A): CB 19.050 19.050 18.608 0.442 RESID 201 (A): H 7.540 7.540 7.505 0.035 RESID 202 (T): N 113.505 113.505 115.103 -1.598 RESID 202 (T): HA 4.387 4.387 4.630 -0.243 RESID 202 (T): CA 60.118 60.118 59.126 0.993 RESID 202 (T): CB 69.218 69.218 70.187 -0.969 RESID 202 (T): H 7.554 7.554 8.035 -0.481 RESID 206 (N): HA 4.760 4.760 4.355 0.405 RESID 206 (N): CA 52.530 52.530 54.946 -2.416 RESID 206 (N): CB 41.380 41.380 38.110 3.270 RESID 207 (G): C 173.788 173.788 173.257 0.531 RESID 207 (G): CA 45.097 45.097 44.595 0.502 RESID 208 (R): N 120.021 120.021 124.087 -4.066 RESID 208 (R): C 176.737 176.737 178.052 -1.315 RESID 208 (R): CA 54.980 54.980 56.608 -1.627 RESID 208 (R): CB 33.065 33.065 30.399 2.666 RESID 208 (R): H 8.282 8.282 8.357 -0.075 RESID 209 (V): N 120.068 120.068 120.550 -0.482 RESID 209 (V): HA 3.751 3.751 3.798 -0.047 RESID 209 (V): C 176.839 176.839 177.591 -0.752 RESID 209 (V): CA 65.005 65.005 65.844 -0.839 RESID 209 (V): CB 30.138 30.138 31.504 -1.366 RESID 209 (V): H 8.003 8.003 8.415 -0.412 RESID 210 (Q): N 121.364 121.364 117.760 3.604 RESID 210 (Q): HA 3.990 3.990 3.972 0.018 RESID 210 (Q): C 177.608 177.608 178.410 -0.802 RESID 210 (Q): CA 59.707 59.707 59.583 0.124 RESID 210 (Q): CB 27.855 27.855 28.288 -0.433 RESID 210 (Q): H 8.416 8.416 8.495 -0.079 RESID 211 (E): N 119.489 119.489 119.775 -0.286 RESID 211 (E): C 177.788 177.788 178.855 -1.067 RESID 211 (E): CA 59.387 59.387 59.143 0.244 RESID 211 (E): CB 34.930 34.930 29.465 5.465 RESID 211 (E): H 8.258 8.258 8.163 0.095 RESID 212 (K): N 118.864 118.864 118.810 0.054 RESID 212 (K): HA 3.934 3.934 4.047 -0.113 RESID 212 (K): C 179.249 179.249 179.382 -0.133 RESID 212 (K): CA 59.296 59.296 59.670 -0.374 RESID 212 (K): CB 32.421 32.421 32.582 -0.161 RESID 212 (K): H 7.765 7.765 7.660 0.105 RESID 213 (V): N 121.662 121.662 116.486 5.176 RESID 213 (V): HA 3.505 3.505 3.911 -0.406 RESID 213 (V): C 177.634 177.634 177.649 -0.015 RESID 213 (V): CA 66.905 66.905 65.625 1.280 RESID 213 (V): CB 31.443 31.443 31.474 -0.031 RESID 213 (V): H 8.085 8.085 7.972 0.113 RESID 214 (M): N 117.927 117.927 120.423 -2.496 RESID 214 (M): HA 3.676 3.676 3.950 -0.274 RESID 214 (M): C 176.813 176.813 178.275 -1.462 RESID 214 (M): CA 61.112 61.112 58.970 2.142 RESID 214 (M): CB 29.812 29.812 32.304 -2.492 RESID 214 (M): H 8.297 8.297 7.691 0.606 RESID 215 (E): N 117.912 117.912 119.030 -1.118 RESID 215 (E): HA 3.674 3.674 3.995 -0.321 RESID 215 (E): C 178.224 178.224 178.623 -0.399 RESID 215 (E): CA 59.707 59.707 59.744 -0.037 RESID 215 (E): CB 29.160 29.160 29.463 -0.303 RESID 215 (E): H 8.405 8.405 7.747 0.658 RESID 216 (H): N 118.381 118.381 118.964 -0.583 RESID 216 (H): HA 4.234 4.234 4.354 -0.120 RESID 216 (H): C 177.506 177.506 177.968 -0.462 RESID 216 (H): CA 60.031 60.031 59.091 0.940 RESID 216 (H): CB 30.464 30.464 30.127 0.338 RESID 216 (H): H 7.967 7.967 7.563 0.404 RESID 217 (L): N 117.209 117.209 119.717 -2.508 RESID 217 (L): HA 3.890 3.890 4.247 -0.357 RESID 217 (L): CA 57.895 57.895 57.692 0.203 RESID 217 (L): CB 41.552 41.552 41.602 -0.050 RESID 217 (L): H 8.273 8.273 8.728 -0.455 RESID 218 (L): N 122.302 122.302 120.129 2.173 RESID 218 (L): HA 4.009 4.009 3.825 0.184 RESID 218 (L): C 177.096 177.096 177.991 -0.895 RESID 218 (L): CA 60.750 60.750 58.887 1.863 RESID 218 (L): CB 39.269 39.269 41.652 -2.383 RESID 218 (L): H 9.017 9.017 7.423 1.594 RESID 219 (K): N 112.614 112.614 118.685 -6.071 RESID 219 (K): HA 3.858 3.858 3.929 -0.072 RESID 219 (K): C 179.121 179.121 179.090 0.031 RESID 219 (K): CA 58.573 58.573 59.300 -0.727 RESID 219 (K): CB 32.095 32.095 31.781 0.314 RESID 219 (K): H 7.581 7.581 7.465 0.116 RESID 220 (L): N 120.068 120.068 121.057 -0.989 RESID 220 (L): HA 3.812 3.812 4.059 -0.247 RESID 220 (L): C 178.711 178.711 178.719 -0.008 RESID 220 (L): CA 57.423 57.423 57.845 -0.422 RESID 220 (L): CB 42.531 42.531 42.316 0.214 RESID 220 (L): H 8.175 8.175 7.532 0.643 RESID 221 (F): N 112.614 112.614 117.514 -4.900 RESID 221 (F): HA 4.880 4.880 3.172 1.708 RESID 221 (F): C 177.788 177.788 177.594 0.194 RESID 221 (F): CA 61.077 61.077 59.661 1.415 RESID 221 (F): CB 38.291 38.291 38.730 -0.439 RESID 221 (F): H 8.298 8.298 8.751 -0.453 RESID 222 (G): N 109.176 109.176 106.552 2.624 RESID 222 (G): C 174.890 174.890 175.872 -0.982 RESID 222 (G): CA 46.118 46.118 46.821 -0.703 RESID 222 (G): H 8.115 8.115 8.502 -0.387 RESID 223 (T): N 111.083 111.083 115.616 -4.533 RESID 223 (T): HA 3.722 3.722 3.915 -0.193 RESID 223 (T): C 175.378 175.378 175.312 0.066 RESID 223 (T): CA 63.863 63.863 64.846 -0.983 RESID 223 (T): CB 68.684 68.684 68.806 -0.122 RESID 223 (T): H 6.838 6.838 7.618 -0.780 RESID 224 (F): N 118.193 118.193 116.842 1.351 RESID 224 (F): HA 4.208 4.208 4.862 -0.654 RESID 224 (F): C 175.198 175.198 175.120 0.078 RESID 224 (F): CA 60.026 60.026 55.634 4.392 RESID 224 (F): CB 39.269 39.269 39.610 -0.341 RESID 224 (F): H 7.551 7.551 6.730 0.821 RESID 225 (G): N 104.176 104.176 108.405 -4.229 RESID 225 (G): C 170.167 170.167 173.492 -3.325 RESID 225 (G): CA 44.487 44.487 44.953 -0.466 RESID 225 (G): H 7.402 7.402 7.395 0.007 RESID 226 (V): N 116.708 116.708 123.095 -6.387 RESID 226 (V): HA 3.904 3.904 3.831 0.073 RESID 226 (V): C 177.044 177.044 175.922 1.122 RESID 226 (V): CA 64.045 64.045 63.579 0.466 RESID 226 (V): CB 32.421 32.421 32.463 -0.042 RESID 226 (V): H 8.049 8.049 8.270 -0.221 RESID 227 (I): N 131.052 131.052 124.782 6.270 RESID 227 (I): HA 4.026 4.026 4.653 -0.627 RESID 227 (I): C 166.403 166.403 176.031 -9.628 RESID 227 (I): CA 60.848 60.848 61.379 -0.531 RESID 227 (I): CB 39.596 39.596 38.454 1.142 RESID 227 (I): H 8.704 8.704 8.454 0.250 RESID 228 (S): N 122.302 122.302 123.309 -1.007 RESID 228 (S): HA 4.400 4.400 4.513 -0.113 RESID 228 (S): C 176.147 176.147 174.444 1.703 RESID 228 (S): CA 59.492 59.492 60.350 -0.858 RESID 228 (S): CB 64.649 64.649 63.962 0.687 RESID 228 (S): H 8.995 8.995 9.398 -0.403 RESID 229 (S): N 112.301 112.301 114.825 -2.524 RESID 229 (S): HA 5.201 5.201 4.636 0.565 RESID 229 (S): C 171.891 171.891 172.105 -0.214 RESID 229 (S): CA 57.651 57.651 58.766 -1.115 RESID 229 (S): CB 65.159 65.159 65.385 -0.227 RESID 229 (S): H 7.565 7.565 7.633 -0.068 RESID 230 (V): N 120.457 120.457 122.621 -2.164 RESID 230 (V): HA 4.950 4.950 4.852 0.098 RESID 230 (V): C 172.891 172.891 175.307 -2.416 RESID 230 (V): CA 60.848 60.848 61.102 -0.254 RESID 230 (V): CB 35.030 35.030 32.950 2.080 RESID 230 (V): H 8.145 8.145 8.501 -0.356 RESID 231 (R): N 124.802 124.802 127.969 -3.167 RESID 231 (R): HA 5.161 5.161 4.710 0.451 RESID 231 (R): C 174.634 174.634 174.908 -0.274 RESID 231 (R): CA 54.317 54.317 54.505 -0.188 RESID 231 (R): CB 34.704 34.704 31.053 3.651 RESID 231 (R): H 8.307 8.307 9.245 -0.938 RESID 232 (I): N 124.177 124.177 126.382 -2.205 RESID 232 (I): HA 4.720 4.720 4.253 0.467 RESID 232 (I): C 175.403 175.403 174.591 0.812 RESID 232 (I): CA 58.216 58.216 60.327 -2.111 RESID 232 (I): CB 37.965 37.965 39.992 -2.027 RESID 232 (I): H 8.624 8.624 8.723 -0.099 RESID 233 (L): N 130.150 130.150 128.900 1.250 RESID 233 (L): HA 4.730 4.730 4.928 -0.198 RESID 233 (L): C 175.096 175.096 175.170 -0.074 RESID 233 (L): CA 53.404 53.404 53.398 0.006 RESID 233 (L): CB 42.205 42.205 43.600 -1.395 RESID 233 (L): H 9.283 9.283 9.036 0.247 RESID 234 (K): N 123.239 123.239 121.370 1.869 RESID 234 (K): HA 4.639 4.639 4.670 -0.031 RESID 234 (K): CA 53.404 53.404 53.178 0.226 RESID 234 (K): CB 33.399 33.399 31.131 2.268 RESID 234 (K): H 8.420 8.420 8.428 -0.008 RESID 235 (P): HA 3.893 3.893 4.207 -0.314 RESID 235 (P): C 177.019 177.019 177.834 -0.815 RESID 235 (P): CA 63.550 63.550 64.029 -0.479 RESID 235 (P): CB 32.747 32.747 31.575 1.172 RESID 236 (G): N 110.426 110.426 108.919 1.507 RESID 236 (G): C 174.112 174.112 174.233 -0.121 RESID 236 (G): CA 45.466 45.466 45.470 -0.004 RESID 236 (G): H 8.623 8.623 8.747 -0.124 RESID 237 (R): N 118.583 118.583 121.059 -2.476 RESID 237 (R): HA 4.113 4.113 4.536 -0.423 RESID 237 (R): C 176.096 176.096 175.876 0.220 RESID 237 (R): CA 56.820 56.820 56.185 0.635 RESID 237 (R): CB 31.116 31.116 32.051 -0.935 RESID 237 (R): H 7.355 7.355 7.715 -0.360 RESID 238 (E): N 122.334 122.334 119.854 2.480 RESID 238 (E): HA 4.059 4.059 4.503 -0.444 RESID 238 (E): C 176.455 176.455 174.812 1.643 RESID 238 (E): CA 57.012 57.012 55.973 1.039 RESID 238 (E): CB 29.812 29.812 31.838 -2.026 RESID 238 (E): H 8.593 8.593 8.124 0.469 RESID 239 (L): N 126.357 126.357 126.739 -0.382 RESID 239 (L): HA 4.650 4.650 4.707 -0.057 RESID 239 (L): CA 52.125 52.125 52.189 -0.064 RESID 239 (L): CB 43.183 43.183 43.355 -0.172 RESID 239 (L): H 8.577 8.577 8.411 0.166 RESID 240 (P): HA 4.261 4.261 4.673 -0.412 RESID 240 (P): CA 65.000 65.000 61.610 3.390 RESID 240 (P): CB 34.052 34.052 31.116 2.936 RESID 241 (P): C 178.352 178.352 178.838 -0.486 RESID 241 (P): CA 65.470 65.470 65.889 -0.419 RESID 241 (P): CB 31.830 31.830 31.833 -0.003 RESID 242 (D): N 115.107 115.107 117.714 -2.607 RESID 242 (D): HA 4.286 4.286 4.415 -0.129 RESID 242 (D): CA 56.555 56.555 57.333 -0.778 RESID 242 (D): CB 39.269 39.269 40.870 -1.601 RESID 242 (D): H 8.947 8.947 8.761 0.186 RESID 243 (I): N 117.646 117.646 115.578 2.068 RESID 243 (I): HA 4.036 4.036 4.111 -0.075 RESID 243 (I): C 177.737 177.737 177.509 0.228 RESID 243 (I): CA 60.437 60.437 61.563 -1.126 RESID 243 (I): CB 36.660 36.660 36.837 -0.177 RESID 243 (I): H 7.340 7.340 7.570 -0.230 RESID 244 (R): N 122.334 122.334 121.531 0.803 RESID 244 (R): HA 3.808 3.808 3.954 -0.146 RESID 244 (R): C 178.608 178.608 178.480 0.128 RESID 244 (R): CA 59.752 59.752 59.222 0.530 RESID 244 (R): CB 29.486 29.486 30.010 -0.524 RESID 244 (R): H 8.208 8.208 8.559 -0.351 RESID 245 (R): N 115.739 115.739 117.084 -1.345 RESID 245 (R): CA 58.885 58.885 58.343 0.542 RESID 245 (R): H 7.732 7.732 7.788 -0.056 RESID 246 (I): N 113.896 113.896 117.510 -3.614 RESID 246 (I): HA 4.330 4.330 4.004 0.326 RESID 246 (I): C 177.557 177.557 177.181 0.376 RESID 246 (I): CA 62.858 62.858 63.555 -0.697 RESID 246 (I): CB 38.617 38.617 38.669 -0.052 RESID 246 (I): H 7.475 7.475 7.432 0.043 RESID 247 (S): N 116.318 116.318 114.970 1.348 RESID 247 (S): HA 4.166 4.166 2.961 1.205 RESID 247 (S): C 175.173 175.173 175.638 -0.465 RESID 247 (S): CA 61.305 61.305 60.343 0.962 RESID 247 (S): CB 62.915 62.915 62.762 0.153 RESID 247 (S): H 7.880 7.880 8.053 -0.173 RESID 248 (S): N 115.771 115.771 113.050 2.721 RESID 248 (S): HA 4.115 4.115 4.147 -0.032 RESID 248 (S): C 174.839 174.839 175.327 -0.488 RESID 248 (S): CA 60.666 60.666 59.787 0.879 RESID 248 (S): CB 62.702 62.702 63.102 -0.400 RESID 248 (S): H 7.752 7.752 7.558 0.194 RESID 249 (R): N 119.130 119.130 121.277 -2.147 RESID 249 (R): HA 4.350 4.350 4.190 0.160 RESID 249 (R): C 175.275 175.275 177.460 -2.185 RESID 249 (R): CA 56.464 56.464 57.304 -0.840 RESID 249 (R): CB 30.764 30.764 30.990 -0.226 RESID 249 (R): H 7.372 7.372 6.992 0.380 RESID 250 (Y): N 119.130 119.130 118.611 0.519 RESID 250 (Y): HA 4.620 4.620 4.696 -0.076 RESID 250 (Y): CA 56.647 56.647 54.240 2.407 RESID 250 (Y): CB 37.965 37.965 36.130 1.835 RESID 250 (Y): H 7.530 7.530 7.077 0.453 RESID 251 (S): HA 4.100 4.100 4.340 -0.240 RESID 251 (S): C 175.583 175.583 175.127 0.456 RESID 251 (S): CA 60.670 60.670 60.242 0.428 RESID 251 (S): CB 62.700 62.700 63.222 -0.522 RESID 252 (Q): N 121.396 121.396 124.150 -2.754 RESID 252 (Q): HA 4.140 4.140 4.321 -0.181 RESID 252 (Q): C 177.480 177.480 175.975 1.505 RESID 252 (Q): CA 59.204 59.204 57.005 2.199 RESID 252 (Q): CB 26.877 26.877 29.405 -2.528 RESID 252 (Q): H 9.316 9.316 8.670 0.646 RESID 253 (V): N 117.255 117.255 120.562 -3.307 RESID 253 (V): HA 3.768 3.768 3.953 -0.185 RESID 253 (V): C 176.352 176.352 176.374 -0.022 RESID 253 (V): CA 64.639 64.639 62.634 2.005 RESID 253 (V): CB 30.464 30.464 31.204 -0.740 RESID 253 (V): H 7.540 7.540 8.518 -0.978 RESID 254 (G): N 113.552 113.552 107.945 5.607 RESID 254 (G): C 174.705 174.705 173.708 0.997 RESID 254 (G): CA 44.813 44.813 46.071 -1.258 RESID 254 (G): H 8.972 8.972 8.162 0.810 RESID 255 (T): N 108.544 108.544 112.856 -4.312 RESID 255 (T): HA 4.470 4.470 4.402 0.068 RESID 255 (T): C 177.022 177.022 172.852 4.170 RESID 255 (T): CA 61.930 61.930 61.374 0.556 RESID 255 (T): CB 70.834 70.834 70.166 0.668 RESID 255 (T): H 7.520 7.520 7.523 -0.003 RESID 256 (Q): N 119.130 119.130 122.822 -3.692 RESID 256 (Q): HA 4.800 4.800 4.606 0.194 RESID 256 (Q): C 174.198 174.198 174.168 0.030 RESID 256 (Q): CA 54.135 54.135 55.166 -1.031 RESID 256 (Q): CB 32.473 32.473 29.454 3.019 RESID 256 (Q): H 8.101 8.101 8.690 -0.589 RESID 257 (E): N 123.271 123.271 123.703 -0.432 RESID 257 (E): HA 4.770 4.770 4.679 0.091 RESID 257 (E): C 175.326 175.326 174.899 0.427 RESID 257 (E): CA 57.743 57.743 56.547 1.196 RESID 257 (E): CB 29.486 29.486 33.048 -3.562 RESID 257 (E): H 9.027 9.027 8.630 0.398 RESID 258 (C): N 121.396 121.396 123.172 -1.776 RESID 258 (C): HA 5.250 5.250 5.798 -0.548 RESID 258 (C): C 172.121 172.121 173.250 -1.129 RESID 258 (C): CA 57.103 57.103 56.567 0.536 RESID 258 (C): CB 31.443 31.443 32.328 -0.884 RESID 258 (C): H 8.492 8.492 8.353 0.139 RESID 259 (A): N 121.396 121.396 125.894 -4.498 RESID 259 (A): HA 5.613 5.613 5.157 0.456 RESID 259 (A): C 175.788 175.788 175.599 0.189 RESID 259 (A): CA 50.116 50.116 50.803 -0.687 RESID 259 (A): CB 23.616 23.616 22.830 0.786 RESID 259 (A): H 9.405 9.405 8.540 0.865 RESID 260 (I): N 118.552 118.552 122.546 -3.994 RESID 260 (I): HA 5.087 5.087 5.008 0.079 RESID 260 (I): C 176.096 176.096 175.538 0.558 RESID 260 (I): CA 59.478 59.478 58.312 1.165 RESID 260 (I): CB 39.922 39.922 38.227 1.695 RESID 260 (I): H 8.916 8.916 9.278 -0.362 RESID 261 (V): N 130.115 130.115 123.128 6.987 RESID 261 (V): HA 4.241 4.241 5.314 -1.073 RESID 261 (V): C 172.916 172.916 175.001 -2.085 RESID 261 (V): CA 61.259 61.259 59.147 2.112 RESID 261 (V): CB 33.399 33.399 34.347 -0.948 RESID 261 (V): H 8.961 8.961 9.169 -0.208 RESID 262 (E): N 127.615 127.615 124.889 2.726 RESID 262 (E): HA 5.036 5.036 4.626 0.410 RESID 262 (E): C 175.173 175.173 175.379 -0.206 RESID 262 (E): CA 54.089 54.089 54.403 -0.314 RESID 262 (E): CB 33.073 33.073 32.308 0.765 RESID 262 (E): H 8.582 8.582 8.619 -0.037 RESID 263 (F): N 126.365 126.365 123.325 3.040 RESID 263 (F): HA 4.750 4.750 5.073 -0.323 RESID 263 (F): C 175.608 175.608 177.410 -1.802 RESID 263 (F): CA 58.154 58.154 55.757 2.397 RESID 263 (F): CB 40.900 40.900 39.962 0.938 RESID 263 (F): H 8.881 8.881 8.562 0.319 RESID 264 (E): N 119.130 119.130 119.580 -0.450 RESID 264 (E): HA 4.036 4.036 4.196 -0.160 RESID 264 (E): C 177.096 177.096 176.442 0.654 RESID 264 (E): CA 59.798 59.798 59.111 0.687 RESID 264 (E): CB 30.464 30.464 30.542 -0.078 RESID 264 (E): H 8.202 8.202 9.168 -0.966 RESID 265 (E): N 115.771 115.771 115.282 0.489 RESID 265 (E): HA 4.830 4.830 4.576 0.254 RESID 265 (E): C 176.762 176.762 175.769 0.993 RESID 265 (E): CA 53.861 53.861 55.804 -1.943 RESID 265 (E): CB 31.769 31.769 32.159 -0.390 RESID 265 (E): H 8.793 8.793 7.991 0.802 RESID 266 (V): N 123.818 123.818 124.599 -0.781 RESID 266 (V): HA 3.572 3.572 3.752 -0.180 RESID 266 (V): C 177.096 177.096 177.196 -0.100 RESID 266 (V): CA 65.690 65.690 65.848 -0.158 RESID 266 (V): CB 31.443 31.443 32.466 -1.023 RESID 266 (V): H 8.857 8.857 8.792 0.065 RESID 267 (E): N 117.919 117.919 119.048 -1.129 RESID 267 (E): HA 3.794 3.794 4.034 -0.240 RESID 267 (E): C 178.326 178.326 178.759 -0.433 RESID 267 (E): CA 60.346 60.346 60.036 0.310 RESID 267 (E): CB 28.834 28.834 28.910 -0.076 RESID 267 (E): H 8.935 8.935 8.833 0.102 RESID 268 (A): N 120.068 120.068 122.340 -2.272 RESID 268 (A): HA 3.861 3.861 3.925 -0.064 RESID 268 (A): C 177.249 177.249 179.724 -2.475 RESID 268 (A): CA 54.683 54.683 55.227 -0.544 RESID 268 (A): CB 20.355 20.355 18.166 2.189 RESID 268 (A): H 6.609 6.609 7.722 -1.113 RESID 269 (A): N 119.794 119.794 121.437 -1.643 RESID 269 (A): HA 2.975 2.975 4.084 -1.109 RESID 269 (A): C 179.249 179.249 179.484 -0.235 RESID 269 (A): CA 54.683 54.683 55.114 -0.431 RESID 269 (A): CB 17.746 17.746 18.576 -0.830 RESID 269 (A): H 6.555 6.555 7.657 -1.102 RESID 270 (I): N 116.982 116.982 116.130 0.852 RESID 270 (I): HA 3.534 3.534 3.877 -0.343 RESID 270 (I): C 178.660 178.660 177.748 0.912 RESID 270 (I): CA 65.507 65.507 64.436 1.071 RESID 270 (I): CB 37.965 37.965 37.695 0.270 RESID 270 (I): H 8.000 8.000 8.438 -0.438 RESID 271 (K): N 119.794 119.794 119.748 0.046 RESID 271 (K): HA 3.945 3.945 3.944 0.001 RESID 271 (K): C 179.377 179.377 178.454 0.923 RESID 271 (K): CA 59.204 59.204 58.814 0.390 RESID 271 (K): CB 32.095 32.095 32.601 -0.506 RESID 271 (K): H 7.625 7.625 7.642 -0.017 RESID 272 (A): N 123.818 123.818 122.447 1.371 RESID 272 (A): HA 2.546 2.546 3.636 -1.090 RESID 272 (A): C 175.121 175.121 178.753 -3.632 RESID 272 (A): CA 54.691 54.691 55.018 -0.327 RESID 272 (A): CB 20.028 20.028 17.656 2.372 RESID 272 (A): H 8.074 8.074 7.922 0.152 RESID 273 (H): N 118.193 118.193 117.420 0.773 RESID 273 (H): HA 3.809 3.809 4.069 -0.260 RESID 273 (H): C 176.839 176.839 177.485 -0.646 RESID 273 (H): CA 60.620 60.620 58.922 1.698 RESID 273 (H): CB 30.464 30.464 28.836 1.628 RESID 273 (H): H 8.235 8.235 8.725 -0.490 RESID 274 (E): N 117.919 117.919 119.688 -1.769 RESID 274 (E): HA 3.688 3.688 3.928 -0.240 RESID 274 (E): C 179.454 179.454 178.207 1.247 RESID 274 (E): CA 59.570 59.570 59.217 0.353 RESID 274 (E): CB 29.160 29.160 29.172 -0.012 RESID 274 (E): H 8.402 8.402 7.079 1.323 RESID 275 (F): N 120.459 120.459 119.713 0.746 RESID 275 (F): HA 4.306 4.306 4.266 0.040 RESID 275 (F): C 177.249 177.249 177.250 -0.001 RESID 275 (F): CA 60.620 60.620 60.561 0.059 RESID 275 (F): CB 39.596 39.596 38.954 0.642 RESID 275 (F): H 7.875 7.875 7.203 0.672 RESID 276 (M): N 117.646 117.646 120.332 -2.686 RESID 276 (M): HA 4.149 4.149 3.456 0.693 RESID 276 (M): C 175.429 175.429 178.212 -2.783 RESID 276 (M): CA 55.870 55.870 59.313 -3.443 RESID 276 (M): CB 30.138 30.138 32.958 -2.820 RESID 276 (M): H 7.911 7.911 8.113 -0.202 RESID 277 (I): N 121.052 121.052 117.987 3.065 RESID 277 (I): HA 3.729 3.729 3.575 0.154 RESID 277 (I): C 178.513 178.513 177.416 1.097 RESID 277 (I): CA 64.548 64.548 65.157 -0.610 RESID 277 (I): CB 37.313 37.313 37.748 -0.435 RESID 277 (I): H 8.040 8.040 8.811 -0.771 RESID 278 (T): N 114.489 114.489 113.433 1.056 RESID 278 (T): HA 3.995 3.995 4.414 -0.419 RESID 278 (T): C 175.198 175.198 177.220 -2.022 RESID 278 (T): CA 65.324 65.324 64.580 0.744 RESID 278 (T): CB 69.110 69.110 68.829 0.281 RESID 278 (T): H 7.565 7.565 7.423 0.142 RESID 279 (E): N 121.005 121.005 121.643 -0.638 RESID 279 (E): HA 4.134 4.134 4.068 0.066 RESID 279 (E): C 173.814 173.814 177.697 -3.883 RESID 279 (E): CA 57.651 57.651 59.005 -1.354 RESID 279 (E): CB 29.486 29.486 29.340 0.146 RESID 279 (E): H 7.920 7.920 7.832 0.088 RESID 280 (S): N 112.567 112.567 111.864 0.703 RESID 280 (S): HA 4.212 4.212 4.422 -0.210 RESID 280 (S): C 177.813 177.813 173.561 4.252 RESID 280 (S): CA 56.480 56.480 58.227 -1.747 RESID 280 (S): CB 65.295 65.295 63.712 1.583 RESID 280 (S): H 7.565 7.565 8.205 -0.640 RESID 281 (Q): N 120.732 120.732 120.697 0.035 RESID 281 (Q): HA 4.212 4.212 4.154 0.058 RESID 281 (Q): C 176.660 176.660 178.072 -1.412 RESID 281 (Q): CA 56.555 56.555 57.771 -1.216 RESID 281 (Q): CB 27.855 27.855 28.937 -1.082 RESID 281 (Q): H 7.522 7.522 7.201 0.321 RESID 282 (G): N 111.364 111.364 114.039 -2.675 RESID 282 (G): C 173.608 173.608 174.097 -0.489 RESID 282 (G): CA 45.466 45.466 45.850 -0.384 RESID 282 (G): H 8.518 8.518 8.850 -0.332 RESID 283 (K): N 118.583 118.583 122.767 -4.184 RESID 283 (K): C 175.480 175.480 175.725 -0.245 RESID 283 (K): CA 55.596 55.596 54.715 0.881 RESID 283 (K): CB 33.755 33.755 34.403 -0.648 RESID 283 (K): H 7.599 7.599 7.717 -0.118 RESID 284 (E): N 120.068 120.068 121.884 -1.816 RESID 284 (E): HA 4.323 4.323 4.284 0.039 RESID 284 (E): CA 56.327 56.327 56.132 0.195 RESID 284 (E): CB 29.486 29.486 28.188 1.298 RESID 284 (E): H 8.374 8.374 8.659 -0.285 RESID 285 (N): N 120.068 120.068 119.223 0.845 RESID 285 (N): HA 4.660 4.660 5.172 -0.512 RESID 285 (N): C 174.596 174.596 174.977 -0.381 RESID 285 (N): CA 51.440 51.440 51.752 -0.312 RESID 285 (N): CB 41.226 41.226 41.547 -0.321 RESID 285 (N): H 7.949 7.949 7.580 0.369 RESID 286 (M): N 119.130 119.130 122.395 -3.265 RESID 286 (M): HA 4.398 4.398 4.222 0.176 RESID 286 (M): C 173.429 173.429 174.330 -0.901 RESID 286 (M): CA 56.236 56.236 56.716 -0.480 RESID 286 (M): CB 33.725 33.725 31.977 1.748 RESID 286 (M): H 8.199 8.199 8.324 -0.125 RESID 287 (K): N 119.130 119.130 122.377 -3.247 RESID 287 (K): HA 4.444 4.444 4.579 -0.135 RESID 287 (K): C 174.070 174.070 173.760 0.310 RESID 287 (K): CA 54.500 54.500 53.578 0.922 RESID 287 (K): CB 36.660 36.660 35.592 1.069 RESID 287 (K): H 7.693 7.693 8.621 -0.928 RESID 288 (A): N 117.646 117.646 122.210 -4.564 RESID 288 (A): HA 5.800 5.800 5.483 0.317 RESID 288 (A): C 176.147 176.147 175.967 0.180 RESID 288 (A): CA 50.527 50.527 50.924 -0.397 RESID 288 (A): CB 24.268 24.268 22.396 1.872 RESID 288 (A): H 8.194 8.194 8.307 -0.113 RESID 289 (V): N 116.982 116.982 121.694 -4.712 RESID 289 (V): HA 4.600 4.600 4.262 0.338 RESID 289 (V): C 173.634 173.634 174.920 -1.286 RESID 289 (V): CA 59.935 59.935 60.695 -0.760 RESID 289 (V): CB 35.682 35.682 34.457 1.225 RESID 289 (V): H 9.084 9.084 9.103 -0.019 RESID 290 (L): N 127.295 127.295 128.503 -1.208 RESID 290 (L): HA 4.400 4.400 4.224 0.176 RESID 290 (L): C 176.403 176.403 176.786 -0.383 RESID 290 (L): CA 54.363 54.363 55.603 -1.240 RESID 290 (L): CB 41.552 41.552 42.188 -0.636 RESID 290 (L): H 7.734 7.734 8.603 -0.869 RESID 291 (I): N 126.084 126.084 125.894 0.190 RESID 291 (I): HA 3.810 3.810 4.138 -0.328 RESID 291 (I): C 176.711 176.711 175.780 0.931 RESID 291 (I): CA 62.219 62.219 59.839 2.380 RESID 291 (I): CB 37.639 37.639 35.636 2.003 RESID 291 (I): H 8.189 8.189 9.079 -0.890 RESID 292 (G): N 115.427 115.427 116.198 -0.771 RESID 292 (G): C 173.751 173.751 172.561 1.190 RESID 292 (G): CA 45.199 45.199 44.503 0.696 RESID 292 (G): H 8.358 8.358 7.977 0.381 RESID 293 (M): N 119.521 119.521 114.880 4.641 RESID 293 (M): C 175.814 175.814 174.308 1.506 RESID 293 (M): CA 55.231 55.231 55.497 -0.266 RESID 293 (M): CB 33.114 33.114 34.444 -1.330 RESID 293 (M): H 8.286 8.286 8.149 0.137 RESID 294 (K): CA 54.135 54.135 54.809 -0.674 RESID 294 (K): CB 32.313 32.313 33.743 -1.430 RESID 294 (K): H 8.297 8.297 8.607 -0.310 N HA C CA CB H RESID 182 (P): ----- -0.193 -0.371 -0.317 -0.266 ----- RESID 183 (S): 3.333 -0.010 -0.620 -0.917 -0.413 0.002 RESID 184 (K): -7.441 -0.358 2.339 -0.470 -0.787 -0.497 RESID 185 (M): 1.496 0.285 -1.275 0.967 0.234 0.501 RESID 186 (L): 2.677 -0.343 -0.051 0.000 0.516 0.912 RESID 187 (L): 3.689 -0.768 -0.369 1.026 -2.179 0.306 RESID 188 (V): 12.661 -0.386 -0.210 1.271 -2.299 0.456 RESID 189 (Y): 8.014 -0.487 -1.700 0.830 -1.274 0.007 RESID 190 (D): -0.237 0.059 2.218 0.046 -1.529 0.012 RESID 191 (L): -4.779 -0.820 0.737 0.597 0.314 0.094 RESID 192 (Y): -9.784 -0.134 -0.441 -1.624 -2.010 -0.389 RESID 193 (L): 0.155 0.118 1.810 0.319 -0.236 -0.702 RESID 194 (S): -3.038 0.298 ----- -1.941 -0.003 0.233 RESID 195 (P): ----- 0.059 -1.142 -0.668 -0.192 ----- RESID 196 (K): 1.147 -0.063 0.121 -0.094 -0.353 -0.311 RESID 197 (L): -1.872 -0.099 -0.996 -1.830 -0.937 -0.286 RESID 198 (W): 1.233 -0.125 1.073 1.170 0.276 -0.083 RESID 199 (A): -1.669 0.754 -1.211 0.393 0.697 0.825 RESID 200 (L): 0.171 -0.005 0.560 0.389 -0.738 0.453 RESID 201 (A): 0.645 -0.031 2.029 -0.346 0.442 0.035 RESID 202 (T): -1.598 -0.243 ----- 0.993 -0.969 -0.481 RESID 206 (N): ----- 0.405 ----- -2.416 3.270 ----- RESID 207 (G): ----- ----- 0.531 0.502 ----- ----- RESID 208 (R): -4.066 ----- -1.315 -1.627 2.666 -0.075 RESID 209 (V): -0.482 -0.047 -0.752 -0.839 -1.366 -0.412 RESID 210 (Q): 3.604 0.018 -0.802 0.124 -0.433 -0.079 RESID 211 (E): -0.286 ----- -1.067 0.244 5.465 0.095 RESID 212 (K): 0.054 -0.113 -0.133 -0.374 -0.161 0.105 RESID 213 (V): 5.176 -0.406 -0.015 1.280 -0.031 0.113 RESID 214 (M): -2.496 -0.274 -1.462 2.142 -2.492 0.606 RESID 215 (E): -1.118 -0.321 -0.399 -0.037 -0.303 0.658 RESID 216 (H): -0.583 -0.120 -0.462 0.940 0.338 0.404 RESID 217 (L): -2.508 -0.357 ----- 0.203 -0.050 -0.455 RESID 218 (L): 2.173 0.184 -0.895 1.863 -2.383 1.594 RESID 219 (K): -6.071 -0.072 0.031 -0.727 0.314 0.116 RESID 220 (L): -0.989 -0.247 -0.008 -0.422 0.214 0.643 RESID 221 (F): -4.900 1.708 0.194 1.415 -0.439 -0.453 RESID 222 (G): 2.624 ----- -0.982 -0.703 ----- -0.387 RESID 223 (T): -4.533 -0.193 0.066 -0.983 -0.122 -0.780 RESID 224 (F): 1.351 -0.654 0.078 4.392 -0.341 0.821 RESID 225 (G): -4.229 ----- -3.325 -0.466 ----- 0.007 RESID 226 (V): -6.387 0.073 1.122 0.466 -0.042 -0.221 RESID 227 (I): 6.270 -0.627 -9.628 -0.531 1.142 0.250 RESID 228 (S): -1.007 -0.113 1.703 -0.858 0.687 -0.403 RESID 229 (S): -2.524 0.565 -0.214 -1.115 -0.227 -0.068 RESID 230 (V): -2.164 0.098 -2.416 -0.254 2.080 -0.356 RESID 231 (R): -3.167 0.451 -0.274 -0.188 3.651 -0.938 RESID 232 (I): -2.205 0.467 0.812 -2.111 -2.027 -0.099 RESID 233 (L): 1.250 -0.198 -0.074 0.006 -1.395 0.247 RESID 234 (K): 1.869 -0.031 ----- 0.226 2.268 -0.008 RESID 235 (P): ----- -0.314 -0.815 -0.479 1.172 ----- RESID 236 (G): 1.507 ----- -0.121 -0.004 ----- -0.124 RESID 237 (R): -2.476 -0.423 0.220 0.635 -0.935 -0.360 RESID 238 (E): 2.480 -0.444 1.643 1.039 -2.026 0.469 RESID 239 (L): -0.382 -0.057 ----- -0.064 -0.172 0.166 RESID 240 (P): ----- -0.412 ----- 3.390 2.936 ----- RESID 241 (P): ----- ----- -0.486 -0.419 -0.003 ----- RESID 242 (D): -2.607 -0.129 ----- -0.778 -1.601 0.186 RESID 243 (I): 2.068 -0.075 0.228 -1.126 -0.177 -0.230 RESID 244 (R): 0.803 -0.146 0.128 0.530 -0.524 -0.351 RESID 245 (R): -1.345 ----- ----- 0.542 ----- -0.056 RESID 246 (I): -3.614 0.326 0.376 -0.697 -0.052 0.043 RESID 247 (S): 1.348 1.205 -0.465 0.962 0.153 -0.173 RESID 248 (S): 2.721 -0.032 -0.488 0.879 -0.400 0.194 RESID 249 (R): -2.147 0.160 -2.185 -0.840 -0.226 0.380 RESID 250 (Y): 0.519 -0.076 ----- 2.407 1.835 0.453 RESID 251 (S): ----- -0.240 0.456 0.428 -0.522 ----- RESID 252 (Q): -2.754 -0.181 1.505 2.199 -2.528 0.646 RESID 253 (V): -3.307 -0.185 -0.022 2.005 -0.740 -0.978 RESID 254 (G): 5.607 ----- 0.997 -1.258 ----- 0.810 RESID 255 (T): -4.312 0.068 4.170 0.556 0.668 -0.003 RESID 256 (Q): -3.692 0.194 0.030 -1.031 3.019 -0.589 RESID 257 (E): -0.432 0.091 0.427 1.196 -3.562 0.398 RESID 258 (C): -1.776 -0.548 -1.129 0.536 -0.884 0.139 RESID 259 (A): -4.498 0.456 0.189 -0.687 0.786 0.865 RESID 260 (I): -3.994 0.079 0.558 1.165 1.695 -0.362 RESID 261 (V): 6.987 -1.073 -2.085 2.112 -0.948 -0.208 RESID 262 (E): 2.726 0.410 -0.206 -0.314 0.765 -0.037 RESID 263 (F): 3.040 -0.323 -1.802 2.397 0.938 0.319 RESID 264 (E): -0.450 -0.160 0.654 0.687 -0.078 -0.966 RESID 265 (E): 0.489 0.254 0.993 -1.943 -0.390 0.802 RESID 266 (V): -0.781 -0.180 -0.100 -0.158 -1.023 0.065 RESID 267 (E): -1.129 -0.240 -0.433 0.310 -0.076 0.102 RESID 268 (A): -2.272 -0.064 -2.475 -0.544 2.189 -1.113 RESID 269 (A): -1.643 -1.109 -0.235 -0.431 -0.830 -1.102 RESID 270 (I): 0.852 -0.343 0.912 1.071 0.270 -0.438 RESID 271 (K): 0.046 0.001 0.923 0.390 -0.506 -0.017 RESID 272 (A): 1.371 -1.090 -3.632 -0.327 2.372 0.152 RESID 273 (H): 0.773 -0.260 -0.646 1.698 1.628 -0.490 RESID 274 (E): -1.769 -0.240 1.247 0.353 -0.012 1.323 RESID 275 (F): 0.746 0.040 -0.001 0.059 0.642 0.672 RESID 276 (M): -2.686 0.693 -2.783 -3.443 -2.820 -0.202 RESID 277 (I): 3.065 0.154 1.097 -0.610 -0.435 -0.771 RESID 278 (T): 1.056 -0.419 -2.022 0.744 0.281 0.142 RESID 279 (E): -0.638 0.066 -3.883 -1.354 0.146 0.088 RESID 280 (S): 0.703 -0.210 4.252 -1.747 1.583 -0.640 RESID 281 (Q): 0.035 0.058 -1.412 -1.216 -1.082 0.321 RESID 282 (G): -2.675 ----- -0.489 -0.384 ----- -0.332 RESID 283 (K): -4.184 ----- -0.245 0.881 -0.648 -0.118 RESID 284 (E): -1.816 0.039 ----- 0.195 1.298 -0.285 RESID 285 (N): 0.845 -0.512 -0.381 -0.312 -0.321 0.369 RESID 286 (M): -3.265 0.176 -0.901 -0.480 1.748 -0.125 RESID 287 (K): -3.247 -0.135 0.310 0.922 1.069 -0.928 RESID 288 (A): -4.564 0.317 0.180 -0.397 1.872 -0.113 RESID 289 (V): -4.712 0.338 -1.286 -0.760 1.225 -0.019 RESID 290 (L): -1.208 0.176 -0.383 -1.240 -0.636 -0.869 RESID 291 (I): 0.190 -0.328 0.931 2.380 2.003 -0.890 RESID 292 (G): -0.771 ----- 1.190 0.696 ----- 0.381 RESID 293 (M): 4.641 ----- 1.506 -0.266 -1.330 0.137 RESID 294 (K): ----- ----- ----- -0.674 -1.430 -0.310 DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 102 Average Difference: 0.505 +/- 3.329 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 109 Average Difference: 0.029 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.667 ppm Count: 98 Average Difference: 0.236 +/- 1.658 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 111 Average Difference: -0.092 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.466 ppm Count: 103 Average Difference: -0.029 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 103 Average Difference: 0.015 +/- 0.510 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 124.920 -1.102 RESID 181 (L): HA 4.556 4.556 4.665 -0.109 RESID 181 (L): CA 54.450 54.450 53.852 0.598 RESID 181 (L): CB 41.878 41.878 42.635 -0.757 RESID 181 (L): H 8.061 8.061 8.028 0.033 RESID 182 (P): HA 4.314 4.314 4.442 -0.128 RESID 182 (P): C 175.737 175.737 176.524 -0.787 RESID 182 (P): CA 63.022 63.022 63.706 -0.684 RESID 182 (P): CB 32.040 32.040 32.301 -0.261 RESID 183 (S): N 115.771 115.771 113.606 2.165 RESID 183 (S): HA 4.518 4.518 4.612 -0.094 RESID 183 (S): C 171.762 171.762 173.027 -1.265 RESID 183 (S): CA 57.560 57.560 57.744 -0.184 RESID 183 (S): CB 65.372 65.372 65.833 -0.461 RESID 183 (S): H 7.681 7.681 7.817 -0.136 RESID 184 (K): N 115.030 115.030 120.120 -5.090 RESID 184 (K): HA 4.245 4.245 4.487 -0.242 RESID 184 (K): C 177.540 177.540 174.493 3.047 RESID 184 (K): CA 56.158 56.158 56.264 -0.106 RESID 184 (K): CB 32.747 32.747 32.031 0.716 RESID 184 (K): H 7.898 7.898 8.581 -0.683 RESID 185 (M): N 120.834 120.834 119.039 1.795 RESID 185 (M): HA 5.000 5.000 4.975 0.025 RESID 185 (M): C 172.762 172.762 173.765 -1.003 RESID 185 (M): CA 55.185 55.185 54.175 1.010 RESID 185 (M): CB 36.008 36.008 36.455 -0.447 RESID 185 (M): H 8.481 8.481 8.639 -0.158 RESID 186 (L): N 124.482 124.482 122.979 1.503 RESID 186 (L): HA 4.770 4.770 5.384 -0.614 RESID 186 (L): C 174.660 174.660 174.319 0.341 RESID 186 (L): CA 53.267 53.267 53.789 -0.522 RESID 186 (L): CB 45.792 45.792 46.164 -0.372 RESID 186 (L): H 8.988 8.988 8.297 0.691 RESID 187 (L): N 127.927 127.927 123.104 4.823 RESID 187 (L): HA 4.900 4.900 5.624 -0.724 RESID 187 (L): C 174.660 174.660 175.899 -1.239 RESID 187 (L): CA 53.952 53.952 53.062 0.890 RESID 187 (L): CB 42.857 42.857 43.825 -0.968 RESID 187 (L): H 8.913 8.913 8.697 0.216 RESID 188 (V): N 127.959 127.959 117.159 10.800 RESID 188 (V): HA 5.089 5.089 5.165 -0.076 RESID 188 (V): C 174.814 174.814 175.713 -0.899 RESID 188 (V): CA 60.750 60.750 60.330 0.420 RESID 188 (V): CB 33.073 33.073 34.145 -1.072 RESID 188 (V): H 9.606 9.606 9.048 0.558 RESID 189 (Y): N 123.271 123.271 114.212 9.059 RESID 189 (Y): HA 5.052 5.052 5.397 -0.345 RESID 189 (Y): C 172.609 172.609 174.292 -1.683 RESID 189 (Y): CA 55.825 55.825 56.346 -0.521 RESID 189 (Y): CB 38.943 38.943 40.491 -1.548 RESID 189 (Y): H 9.002 9.002 8.939 0.063 RESID 190 (D): N 120.068 120.068 118.578 1.490 RESID 190 (D): HA 4.382 4.382 4.345 0.037 RESID 190 (D): C 176.790 176.790 175.468 1.322 RESID 190 (D): CA 55.733 55.733 55.899 -0.166 RESID 190 (D): CB 38.617 38.617 40.021 -1.404 RESID 190 (D): H 9.198 9.198 9.022 0.176 RESID 191 (L): N 113.315 113.315 112.414 0.901 RESID 191 (L): HA 3.521 3.521 4.438 -0.917 RESID 191 (L): C 178.121 178.121 177.973 0.148 RESID 191 (L): CA 58.199 58.199 56.446 1.754 RESID 191 (L): CB 41.878 41.878 41.773 0.105 RESID 191 (L): H 8.081 8.081 7.783 0.298 RESID 192 (Y): N 110.419 110.419 122.802 -12.383 RESID 192 (Y): HA 4.270 4.270 4.354 -0.084 RESID 192 (Y): C 175.506 175.506 175.923 -0.417 RESID 192 (Y): CA 58.291 58.291 60.650 -2.359 RESID 192 (Y): CB 36.008 36.008 38.439 -2.431 RESID 192 (Y): H 7.736 7.736 7.954 -0.218 RESID 193 (L): N 118.193 118.193 116.666 1.527 RESID 193 (L): HA 4.224 4.224 4.269 -0.045 RESID 193 (L): C 177.967 177.967 176.488 1.479 RESID 193 (L): CA 54.865 54.865 54.881 -0.016 RESID 193 (L): CB 41.226 41.226 39.761 1.465 RESID 193 (L): H 7.306 7.306 8.160 -0.854 RESID 194 (S): N 113.458 113.458 116.400 -2.942 RESID 194 (S): HA 4.900 4.900 4.647 0.253 RESID 194 (S): CA 55.011 55.011 57.850 -2.840 RESID 194 (S): CB 64.197 64.197 64.258 -0.061 RESID 194 (S): H 7.501 7.501 7.269 0.232 RESID 195 (P): HA 4.195 4.195 4.513 -0.318 RESID 195 (P): C 175.762 175.762 177.563 -1.801 RESID 195 (P): CA 64.441 64.441 65.818 -1.377 RESID 195 (P): CB 31.769 31.769 32.144 -0.375 RESID 196 (K): N 115.802 115.802 116.839 -1.037 RESID 196 (K): HA 4.045 4.045 4.162 -0.117 RESID 196 (K): C 177.513 177.513 177.677 -0.164 RESID 196 (K): CA 57.575 57.575 58.167 -0.592 RESID 196 (K): CB 32.095 32.095 32.032 0.063 RESID 196 (K): H 7.687 7.687 8.157 -0.470 RESID 197 (L): N 117.646 117.646 118.174 -0.528 RESID 197 (L): HA 4.130 4.130 4.165 -0.035 RESID 197 (L): C 177.865 177.865 177.707 0.158 RESID 197 (L): CA 55.596 55.596 58.051 -2.455 RESID 197 (L): CB 41.552 41.552 42.619 -1.067 RESID 197 (L): H 7.414 7.414 7.321 0.093 RESID 198 (W): N 119.794 119.794 119.148 0.646 RESID 198 (W): HA 4.474 4.474 4.426 0.048 RESID 198 (W): C 177.813 177.813 177.869 -0.056 RESID 198 (W): CA 59.204 59.204 59.488 -0.284 RESID 198 (W): CB 28.834 28.834 30.079 -1.245 RESID 198 (W): H 7.758 7.758 8.501 -0.743 RESID 199 (A): N 120.459 120.459 122.363 -1.904 RESID 199 (A): HA 3.924 3.924 3.314 0.610 RESID 199 (A): C 177.201 177.201 178.343 -1.142 RESID 199 (A): CA 53.587 53.587 53.654 -0.067 RESID 199 (A): CB 18.072 18.072 17.613 0.459 RESID 199 (A): H 7.777 7.777 7.422 0.355 RESID 200 (L): N 117.255 117.255 117.795 -0.540 RESID 200 (L): HA 4.151 4.151 4.242 -0.091 RESID 200 (L): C 176.813 176.813 175.595 1.218 RESID 200 (L): CA 55.322 55.322 53.763 1.559 RESID 200 (L): CB 41.878 41.878 41.653 0.225 RESID 200 (L): H 7.697 7.697 7.583 0.114 RESID 201 (A): N 121.005 121.005 119.657 1.348 RESID 201 (A): HA 4.052 4.052 4.031 0.021 RESID 201 (A): C 178.326 178.326 175.080 3.246 RESID 201 (A): CA 52.491 52.491 52.834 -0.343 RESID 201 (A): CB 19.050 19.050 17.734 1.316 RESID 201 (A): H 7.540 7.540 7.115 0.425 RESID 202 (T): N 113.505 113.505 114.213 -0.708 RESID 202 (T): HA 4.387 4.387 4.717 -0.330 RESID 202 (T): CA 60.118 60.118 59.097 1.021 RESID 202 (T): CB 69.218 69.218 69.083 0.135 RESID 202 (T): H 7.554 7.554 8.119 -0.565 RESID 206 (N): HA 4.760 4.760 4.766 -0.006 RESID 206 (N): CA 52.530 52.530 53.949 -1.419 RESID 206 (N): CB 41.380 41.380 39.914 1.466 RESID 207 (G): C 173.788 173.788 174.446 -0.658 RESID 207 (G): CA 45.097 45.097 45.225 -0.128 RESID 208 (R): N 120.021 120.021 121.547 -1.526 RESID 208 (R): C 176.737 176.737 177.649 -0.912 RESID 208 (R): CA 54.980 54.980 56.791 -1.811 RESID 208 (R): CB 33.065 33.065 31.032 2.033 RESID 208 (R): H 8.282 8.282 8.076 0.206 RESID 209 (V): N 120.068 120.068 119.104 0.964 RESID 209 (V): HA 3.751 3.751 3.704 0.047 RESID 209 (V): C 176.839 176.839 178.214 -1.375 RESID 209 (V): CA 65.005 65.005 65.729 -0.724 RESID 209 (V): CB 30.138 30.138 31.592 -1.454 RESID 209 (V): H 8.003 8.003 8.658 -0.655 RESID 210 (Q): N 121.364 121.364 118.755 2.609 RESID 210 (Q): HA 3.990 3.990 4.093 -0.103 RESID 210 (Q): C 177.608 177.608 178.463 -0.855 RESID 210 (Q): CA 59.707 59.707 59.553 0.154 RESID 210 (Q): CB 27.855 27.855 28.232 -0.377 RESID 210 (Q): H 8.416 8.416 8.682 -0.266 RESID 211 (E): N 119.489 119.489 119.749 -0.260 RESID 211 (E): C 177.788 177.788 178.863 -1.075 RESID 211 (E): CA 59.387 59.387 59.251 0.136 RESID 211 (E): CB 34.930 34.930 29.651 5.279 RESID 211 (E): H 8.258 8.258 8.284 -0.026 RESID 212 (K): N 118.864 118.864 120.116 -1.252 RESID 212 (K): HA 3.934 3.934 4.024 -0.090 RESID 212 (K): C 179.249 179.249 179.277 -0.028 RESID 212 (K): CA 59.296 59.296 60.093 -0.797 RESID 212 (K): CB 32.421 32.421 32.340 0.081 RESID 212 (K): H 7.765 7.765 7.696 0.069 RESID 213 (V): N 121.662 121.662 119.119 2.543 RESID 213 (V): HA 3.505 3.505 3.812 -0.307 RESID 213 (V): C 177.634 177.634 177.727 -0.093 RESID 213 (V): CA 66.905 66.905 66.522 0.383 RESID 213 (V): CB 31.443 31.443 31.827 -0.384 RESID 213 (V): H 8.085 8.085 8.032 0.053 RESID 214 (M): N 117.927 117.927 119.644 -1.717 RESID 214 (M): HA 3.676 3.676 3.993 -0.317 RESID 214 (M): C 176.813 176.813 178.303 -1.490 RESID 214 (M): CA 61.112 61.112 59.528 1.584 RESID 214 (M): CB 29.812 29.812 32.535 -2.724 RESID 214 (M): H 8.297 8.297 7.996 0.301 RESID 215 (E): N 117.912 117.912 118.945 -1.033 RESID 215 (E): HA 3.674 3.674 3.986 -0.312 RESID 215 (E): C 178.224 178.224 178.753 -0.529 RESID 215 (E): CA 59.707 59.707 59.585 0.122 RESID 215 (E): CB 29.160 29.160 29.626 -0.466 RESID 215 (E): H 8.405 8.405 8.316 0.089 RESID 216 (H): N 118.381 118.381 118.567 -0.186 RESID 216 (H): HA 4.234 4.234 4.338 -0.104 RESID 216 (H): C 177.506 177.506 178.204 -0.698 RESID 216 (H): CA 60.031 60.031 59.597 0.434 RESID 216 (H): CB 30.464 30.464 30.228 0.236 RESID 216 (H): H 7.967 7.967 7.762 0.205 RESID 217 (L): N 117.209 117.209 119.360 -2.151 RESID 217 (L): HA 3.890 3.890 4.389 -0.499 RESID 217 (L): CA 57.895 57.895 57.639 0.257 RESID 217 (L): CB 41.552 41.552 41.957 -0.405 RESID 217 (L): H 8.273 8.273 8.796 -0.523 RESID 218 (L): N 122.302 122.302 120.244 2.058 RESID 218 (L): HA 4.009 4.009 3.908 0.101 RESID 218 (L): C 177.096 177.096 178.347 -1.251 RESID 218 (L): CA 60.750 60.750 58.733 2.018 RESID 218 (L): CB 39.269 39.269 41.645 -2.376 RESID 218 (L): H 9.017 9.017 7.616 1.401 RESID 219 (K): N 112.614 112.614 118.737 -6.123 RESID 219 (K): HA 3.858 3.858 3.958 -0.099 RESID 219 (K): C 179.121 179.121 179.000 0.121 RESID 219 (K): CA 58.573 58.573 59.202 -0.629 RESID 219 (K): CB 32.095 32.095 31.745 0.350 RESID 219 (K): H 7.581 7.581 7.436 0.145 RESID 220 (L): N 120.068 120.068 122.002 -1.934 RESID 220 (L): HA 3.812 3.812 3.872 -0.060 RESID 220 (L): C 178.711 178.711 178.521 0.190 RESID 220 (L): CA 57.423 57.423 57.791 -0.368 RESID 220 (L): CB 42.531 42.531 42.122 0.409 RESID 220 (L): H 8.175 8.175 7.396 0.779 RESID 221 (F): N 112.614 112.614 117.070 -4.456 RESID 221 (F): HA 4.880 4.880 3.611 1.269 RESID 221 (F): C 177.788 177.788 177.458 0.330 RESID 221 (F): CA 61.077 61.077 61.170 -0.093 RESID 221 (F): CB 38.291 38.291 39.238 -0.947 RESID 221 (F): H 8.298 8.298 8.653 -0.355 RESID 222 (G): N 109.176 109.176 105.686 3.490 RESID 222 (G): C 174.890 174.890 175.379 -0.489 RESID 222 (G): CA 46.118 46.118 46.451 -0.333 RESID 222 (G): H 8.115 8.115 8.246 -0.131 RESID 223 (T): N 111.083 111.083 115.395 -4.312 RESID 223 (T): HA 3.722 3.722 3.928 -0.206 RESID 223 (T): C 175.378 175.378 175.621 -0.243 RESID 223 (T): CA 63.863 63.863 64.129 -0.266 RESID 223 (T): CB 68.684 68.684 68.836 -0.152 RESID 223 (T): H 6.838 6.838 7.484 -0.646 RESID 224 (F): N 118.193 118.193 116.240 1.953 RESID 224 (F): HA 4.208 4.208 4.687 -0.479 RESID 224 (F): C 175.198 175.198 174.596 0.602 RESID 224 (F): CA 60.026 60.026 56.104 3.922 RESID 224 (F): CB 39.269 39.269 39.479 -0.210 RESID 224 (F): H 7.551 7.551 6.480 1.071 RESID 225 (G): N 104.176 104.176 107.821 -3.645 RESID 225 (G): C 170.167 170.167 173.551 -3.384 RESID 225 (G): CA 44.487 44.487 45.257 -0.770 RESID 225 (G): H 7.402 7.402 7.317 0.085 RESID 226 (V): N 116.708 116.708 123.426 -6.718 RESID 226 (V): HA 3.904 3.904 3.953 -0.049 RESID 226 (V): C 177.044 177.044 176.107 0.937 RESID 226 (V): CA 64.045 64.045 62.893 1.152 RESID 226 (V): CB 32.421 32.421 32.184 0.237 RESID 226 (V): H 8.049 8.049 8.306 -0.257 RESID 227 (I): N 131.052 131.052 124.792 6.260 RESID 227 (I): HA 4.026 4.026 4.344 -0.318 RESID 227 (I): C 166.403 166.403 175.618 -9.215 RESID 227 (I): CA 60.848 60.848 60.975 -0.127 RESID 227 (I): CB 39.596 39.596 38.196 1.400 RESID 227 (I): H 8.704 8.704 8.347 0.357 RESID 228 (S): N 122.302 122.302 121.864 0.438 RESID 228 (S): HA 4.400 4.400 4.347 0.053 RESID 228 (S): C 176.147 176.147 174.723 1.424 RESID 228 (S): CA 59.492 59.492 59.607 -0.115 RESID 228 (S): CB 64.649 64.649 63.868 0.781 RESID 228 (S): H 8.995 8.995 9.059 -0.064 RESID 229 (S): N 112.301 112.301 112.460 -0.159 RESID 229 (S): HA 5.201 5.201 4.503 0.698 RESID 229 (S): C 171.891 171.891 171.860 0.031 RESID 229 (S): CA 57.651 57.651 58.384 -0.733 RESID 229 (S): CB 65.159 65.159 65.938 -0.779 RESID 229 (S): H 7.565 7.565 7.365 0.200 RESID 230 (V): N 120.457 120.457 123.224 -2.767 RESID 230 (V): HA 4.950 4.950 4.659 0.291 RESID 230 (V): C 172.891 172.891 175.163 -2.272 RESID 230 (V): CA 60.848 60.848 61.299 -0.451 RESID 230 (V): CB 35.030 35.030 33.222 1.808 RESID 230 (V): H 8.145 8.145 8.491 -0.346 RESID 231 (R): N 124.802 124.802 128.482 -3.680 RESID 231 (R): HA 5.161 5.161 4.587 0.574 RESID 231 (R): C 174.634 174.634 175.055 -0.421 RESID 231 (R): CA 54.317 54.317 54.723 -0.406 RESID 231 (R): CB 34.704 34.704 31.308 3.396 RESID 231 (R): H 8.307 8.307 9.180 -0.873 RESID 232 (I): N 124.177 124.177 122.385 1.792 RESID 232 (I): HA 4.720 4.720 4.590 0.130 RESID 232 (I): C 175.403 175.403 175.020 0.383 RESID 232 (I): CA 58.216 58.216 59.781 -1.565 RESID 232 (I): CB 37.965 37.965 38.692 -0.727 RESID 232 (I): H 8.624 8.624 8.527 0.097 RESID 233 (L): N 130.150 130.150 125.002 5.148 RESID 233 (L): HA 4.730 4.730 4.892 -0.162 RESID 233 (L): C 175.096 175.096 175.792 -0.696 RESID 233 (L): CA 53.404 53.404 53.591 -0.187 RESID 233 (L): CB 42.205 42.205 43.527 -1.322 RESID 233 (L): H 9.283 9.283 8.477 0.806 RESID 234 (K): N 123.239 123.239 124.912 -1.673 RESID 234 (K): HA 4.639 4.639 4.652 -0.013 RESID 234 (K): CA 53.404 53.404 53.730 -0.326 RESID 234 (K): CB 33.399 33.399 33.137 0.262 RESID 234 (K): H 8.420 8.420 8.642 -0.222 RESID 235 (P): HA 3.893 3.893 4.249 -0.356 RESID 235 (P): C 177.019 177.019 177.541 -0.522 RESID 235 (P): CA 63.550 63.550 63.634 -0.084 RESID 235 (P): CB 32.747 32.747 31.885 0.862 RESID 236 (G): N 110.426 110.426 108.225 2.201 RESID 236 (G): C 174.112 174.112 174.226 -0.114 RESID 236 (G): CA 45.466 45.466 45.581 -0.115 RESID 236 (G): H 8.623 8.623 8.719 -0.096 RESID 237 (R): N 118.583 118.583 119.631 -1.048 RESID 237 (R): HA 4.113 4.113 4.548 -0.435 RESID 237 (R): C 176.096 176.096 175.427 0.669 RESID 237 (R): CA 56.820 56.820 56.090 0.730 RESID 237 (R): CB 31.116 31.116 32.423 -1.307 RESID 237 (R): H 7.355 7.355 8.011 -0.656 RESID 238 (E): N 122.334 122.334 121.366 0.968 RESID 238 (E): HA 4.059 4.059 4.487 -0.428 RESID 238 (E): C 176.455 176.455 174.745 1.710 RESID 238 (E): CA 57.012 57.012 55.986 1.026 RESID 238 (E): CB 29.812 29.812 30.924 -1.112 RESID 238 (E): H 8.593 8.593 8.368 0.225 RESID 239 (L): N 126.357 126.357 127.138 -0.781 RESID 239 (L): HA 4.650 4.650 4.788 -0.138 RESID 239 (L): CA 52.125 52.125 51.544 0.581 RESID 239 (L): CB 43.183 43.183 43.342 -0.159 RESID 239 (L): H 8.577 8.577 8.415 0.162 RESID 240 (P): HA 4.261 4.261 4.673 -0.412 RESID 240 (P): CA 65.000 65.000 61.731 3.269 RESID 240 (P): CB 34.052 34.052 31.240 2.812 RESID 241 (P): C 178.352 178.352 178.320 0.032 RESID 241 (P): CA 65.470 65.470 65.802 -0.332 RESID 241 (P): CB 31.830 31.830 31.712 0.118 RESID 242 (D): N 115.107 115.107 116.711 -1.604 RESID 242 (D): HA 4.286 4.286 4.458 -0.172 RESID 242 (D): CA 56.555 56.555 57.326 -0.771 RESID 242 (D): CB 39.269 39.269 40.529 -1.260 RESID 242 (D): H 8.947 8.947 8.781 0.166 RESID 243 (I): N 117.646 117.646 116.084 1.562 RESID 243 (I): HA 4.036 4.036 4.300 -0.264 RESID 243 (I): C 177.737 177.737 177.391 0.346 RESID 243 (I): CA 60.437 60.437 62.551 -2.114 RESID 243 (I): CB 36.660 36.660 37.469 -0.809 RESID 243 (I): H 7.340 7.340 7.751 -0.411 RESID 244 (R): N 122.334 122.334 119.954 2.380 RESID 244 (R): HA 3.808 3.808 3.973 -0.165 RESID 244 (R): C 178.608 178.608 178.122 0.486 RESID 244 (R): CA 59.752 59.752 59.359 0.392 RESID 244 (R): CB 29.486 29.486 29.863 -0.378 RESID 244 (R): H 8.208 8.208 8.641 -0.433 RESID 245 (R): N 115.739 115.739 116.703 -0.964 RESID 245 (R): CA 58.885 58.885 57.680 1.205 RESID 245 (R): H 7.732 7.732 7.595 0.137 RESID 246 (I): N 113.896 113.896 118.691 -4.795 RESID 246 (I): HA 4.330 4.330 3.948 0.382 RESID 246 (I): C 177.557 177.557 177.061 0.496 RESID 246 (I): CA 62.858 62.858 63.527 -0.669 RESID 246 (I): CB 38.617 38.617 38.373 0.244 RESID 246 (I): H 7.475 7.475 7.457 0.018 RESID 247 (S): N 116.318 116.318 114.838 1.480 RESID 247 (S): HA 4.166 4.166 3.200 0.966 RESID 247 (S): C 175.173 175.173 175.418 -0.245 RESID 247 (S): CA 61.305 61.305 60.992 0.313 RESID 247 (S): CB 62.915 62.915 62.975 -0.060 RESID 247 (S): H 7.880 7.880 8.205 -0.325 RESID 248 (S): N 115.771 115.771 112.403 3.368 RESID 248 (S): HA 4.115 4.115 4.187 -0.072 RESID 248 (S): C 174.839 174.839 175.502 -0.663 RESID 248 (S): CA 60.666 60.666 59.253 1.413 RESID 248 (S): CB 62.702 62.702 62.992 -0.290 RESID 248 (S): H 7.752 7.752 7.513 0.239 RESID 249 (R): N 119.130 119.130 120.623 -1.493 RESID 249 (R): HA 4.350 4.350 4.189 0.161 RESID 249 (R): C 175.275 175.275 178.176 -2.901 RESID 249 (R): CA 56.464 56.464 57.978 -1.514 RESID 249 (R): CB 30.764 30.764 31.246 -0.482 RESID 249 (R): H 7.372 7.372 7.113 0.259 RESID 250 (Y): N 119.130 119.130 118.079 1.051 RESID 250 (Y): HA 4.620 4.620 4.600 0.020 RESID 250 (Y): CA 56.647 56.647 54.562 2.086 RESID 250 (Y): CB 37.965 37.965 35.665 2.300 RESID 250 (Y): H 7.530 7.530 7.077 0.453 RESID 251 (S): HA 4.100 4.100 4.249 -0.149 RESID 251 (S): C 175.583 175.583 174.806 0.777 RESID 251 (S): CA 60.670 60.670 59.719 0.951 RESID 251 (S): CB 62.700 62.700 63.059 -0.359 RESID 252 (Q): N 121.396 121.396 121.956 -0.560 RESID 252 (Q): HA 4.140 4.140 4.282 -0.142 RESID 252 (Q): C 177.480 177.480 175.715 1.765 RESID 252 (Q): CA 59.204 59.204 56.171 3.033 RESID 252 (Q): CB 26.877 26.877 28.947 -2.070 RESID 252 (Q): H 9.316 9.316 8.624 0.692 RESID 253 (V): N 117.255 117.255 118.895 -1.640 RESID 253 (V): HA 3.768 3.768 4.026 -0.258 RESID 253 (V): C 176.352 176.352 176.360 -0.008 RESID 253 (V): CA 64.639 64.639 62.205 2.434 RESID 253 (V): CB 30.464 30.464 30.810 -0.346 RESID 253 (V): H 7.540 7.540 8.177 -0.637 RESID 254 (G): N 113.552 113.552 106.856 6.696 RESID 254 (G): C 174.705 174.705 174.253 0.452 RESID 254 (G): CA 44.813 44.813 46.253 -1.440 RESID 254 (G): H 8.972 8.972 8.307 0.665 RESID 255 (T): N 108.544 108.544 111.720 -3.176 RESID 255 (T): HA 4.470 4.470 4.420 0.050 RESID 255 (T): C 177.022 177.022 172.613 4.409 RESID 255 (T): CA 61.930 61.930 60.711 1.219 RESID 255 (T): CB 70.834 70.834 70.294 0.539 RESID 255 (T): H 7.520 7.520 7.466 0.054 RESID 256 (Q): N 119.130 119.130 121.115 -1.985 RESID 256 (Q): HA 4.800 4.800 4.551 0.249 RESID 256 (Q): C 174.198 174.198 173.826 0.372 RESID 256 (Q): CA 54.135 54.135 55.465 -1.330 RESID 256 (Q): CB 32.473 32.473 30.003 2.470 RESID 256 (Q): H 8.101 8.101 8.467 -0.366 RESID 257 (E): N 123.271 123.271 124.650 -1.379 RESID 257 (E): HA 4.770 4.770 4.590 0.180 RESID 257 (E): C 175.326 175.326 174.742 0.584 RESID 257 (E): CA 57.743 57.743 56.395 1.348 RESID 257 (E): CB 29.486 29.486 32.578 -3.091 RESID 257 (E): H 9.027 9.027 8.586 0.441 RESID 258 (C): N 121.396 121.396 123.650 -2.254 RESID 258 (C): HA 5.250 5.250 5.553 -0.303 RESID 258 (C): C 172.121 172.121 173.688 -1.567 RESID 258 (C): CA 57.103 57.103 56.813 0.290 RESID 258 (C): CB 31.443 31.443 31.217 0.226 RESID 258 (C): H 8.492 8.492 8.361 0.131 RESID 259 (A): N 121.396 121.396 126.031 -4.635 RESID 259 (A): HA 5.613 5.613 4.990 0.623 RESID 259 (A): C 175.788 175.788 175.440 0.348 RESID 259 (A): CA 50.116 50.116 50.982 -0.866 RESID 259 (A): CB 23.616 23.616 22.403 1.213 RESID 259 (A): H 9.405 9.405 8.491 0.914 RESID 260 (I): N 118.552 118.552 123.410 -4.858 RESID 260 (I): HA 5.087 5.087 4.700 0.387 RESID 260 (I): C 176.096 176.096 174.914 1.182 RESID 260 (I): CA 59.478 59.478 60.253 -0.775 RESID 260 (I): CB 39.922 39.922 40.063 -0.141 RESID 260 (I): H 8.916 8.916 9.008 -0.092 RESID 261 (V): N 130.115 130.115 123.396 6.719 RESID 261 (V): HA 4.241 4.241 4.927 -0.686 RESID 261 (V): C 172.916 172.916 174.586 -1.670 RESID 261 (V): CA 61.259 61.259 59.287 1.972 RESID 261 (V): CB 33.399 33.399 33.974 -0.575 RESID 261 (V): H 8.961 8.961 9.086 -0.125 RESID 262 (E): N 127.615 127.615 123.822 3.793 RESID 262 (E): HA 5.036 5.036 4.520 0.516 RESID 262 (E): C 175.173 175.173 175.036 0.137 RESID 262 (E): CA 54.089 54.089 54.571 -0.482 RESID 262 (E): CB 33.073 33.073 31.999 1.074 RESID 262 (E): H 8.582 8.582 7.985 0.597 RESID 263 (F): N 126.365 126.365 122.580 3.785 RESID 263 (F): HA 4.750 4.750 4.849 -0.099 RESID 263 (F): C 175.608 175.608 177.086 -1.478 RESID 263 (F): CA 58.154 58.154 57.224 0.930 RESID 263 (F): CB 40.900 40.900 40.254 0.646 RESID 263 (F): H 8.881 8.881 8.372 0.509 RESID 264 (E): N 119.130 119.130 119.177 -0.047 RESID 264 (E): HA 4.036 4.036 4.164 -0.128 RESID 264 (E): C 177.096 177.096 175.806 1.290 RESID 264 (E): CA 59.798 59.798 58.600 1.198 RESID 264 (E): CB 30.464 30.464 30.407 0.057 RESID 264 (E): H 8.202 8.202 9.130 -0.928 RESID 265 (E): N 115.771 115.771 112.691 3.080 RESID 265 (E): HA 4.830 4.830 4.483 0.347 RESID 265 (E): C 176.762 176.762 175.055 1.707 RESID 265 (E): CA 53.861 53.861 55.454 -1.593 RESID 265 (E): CB 31.769 31.769 32.298 -0.529 RESID 265 (E): H 8.793 8.793 7.727 1.066 RESID 266 (V): N 123.818 123.818 123.403 0.415 RESID 266 (V): HA 3.572 3.572 3.825 -0.253 RESID 266 (V): C 177.096 177.096 176.912 0.184 RESID 266 (V): CA 65.690 65.690 65.187 0.503 RESID 266 (V): CB 31.443 31.443 31.945 -0.502 RESID 266 (V): H 8.857 8.857 8.869 -0.012 RESID 267 (E): N 117.919 117.919 119.106 -1.187 RESID 267 (E): HA 3.794 3.794 4.037 -0.243 RESID 267 (E): C 178.326 178.326 178.488 -0.162 RESID 267 (E): CA 60.346 60.346 60.127 0.219 RESID 267 (E): CB 28.834 28.834 29.172 -0.338 RESID 267 (E): H 8.935 8.935 8.833 0.102 RESID 268 (A): N 120.068 120.068 122.636 -2.568 RESID 268 (A): HA 3.861 3.861 3.906 -0.045 RESID 268 (A): C 177.249 177.249 179.398 -2.149 RESID 268 (A): CA 54.683 54.683 55.062 -0.379 RESID 268 (A): CB 20.355 20.355 18.071 2.284 RESID 268 (A): H 6.609 6.609 7.527 -0.918 RESID 269 (A): N 119.794 119.794 120.419 -0.625 RESID 269 (A): HA 2.975 2.975 3.642 -0.667 RESID 269 (A): C 179.249 179.249 179.485 -0.236 RESID 269 (A): CA 54.683 54.683 54.914 -0.231 RESID 269 (A): CB 17.746 17.746 18.476 -0.730 RESID 269 (A): H 6.555 6.555 7.482 -0.927 RESID 270 (I): N 116.982 116.982 118.501 -1.519 RESID 270 (I): HA 3.534 3.534 3.715 -0.181 RESID 270 (I): C 178.660 178.660 178.314 0.346 RESID 270 (I): CA 65.507 65.507 65.578 -0.071 RESID 270 (I): CB 37.965 37.965 37.847 0.118 RESID 270 (I): H 8.000 8.000 8.015 -0.015 RESID 271 (K): N 119.794 119.794 119.643 0.151 RESID 271 (K): HA 3.945 3.945 3.870 0.075 RESID 271 (K): C 179.377 179.377 178.559 0.818 RESID 271 (K): CA 59.204 59.204 59.652 -0.448 RESID 271 (K): CB 32.095 32.095 32.097 -0.002 RESID 271 (K): H 7.625 7.625 7.637 -0.012 RESID 272 (A): N 123.818 123.818 120.978 2.840 RESID 272 (A): HA 2.546 2.546 3.715 -1.169 RESID 272 (A): C 175.121 175.121 178.698 -3.577 RESID 272 (A): CA 54.691 54.691 54.246 0.445 RESID 272 (A): CB 20.028 20.028 17.040 2.988 RESID 272 (A): H 8.074 8.074 7.324 0.750 RESID 273 (H): N 118.193 118.193 118.987 -0.794 RESID 273 (H): HA 3.809 3.809 4.056 -0.247 RESID 273 (H): C 176.839 176.839 177.502 -0.663 RESID 273 (H): CA 60.620 60.620 59.780 0.840 RESID 273 (H): CB 30.464 30.464 30.024 0.440 RESID 273 (H): H 8.235 8.235 8.914 -0.679 RESID 274 (E): N 117.919 117.919 117.987 -0.068 RESID 274 (E): HA 3.688 3.688 3.849 -0.161 RESID 274 (E): C 179.454 179.454 178.737 0.717 RESID 274 (E): CA 59.570 59.570 58.976 0.594 RESID 274 (E): CB 29.160 29.160 29.503 -0.343 RESID 274 (E): H 8.402 8.402 7.682 0.720 RESID 275 (F): N 120.459 120.459 121.823 -1.364 RESID 275 (F): HA 4.306 4.306 4.112 0.194 RESID 275 (F): C 177.249 177.249 177.332 -0.083 RESID 275 (F): CA 60.620 60.620 61.465 -0.845 RESID 275 (F): CB 39.596 39.596 39.038 0.558 RESID 275 (F): H 7.875 7.875 7.430 0.445 RESID 276 (M): N 117.646 117.646 118.638 -0.992 RESID 276 (M): HA 4.149 4.149 3.837 0.312 RESID 276 (M): C 175.429 175.429 178.456 -3.027 RESID 276 (M): CA 55.870 55.870 59.148 -3.278 RESID 276 (M): CB 30.138 30.138 33.049 -2.911 RESID 276 (M): H 7.911 7.911 8.759 -0.848 RESID 277 (I): N 121.052 121.052 120.527 0.525 RESID 277 (I): HA 3.729 3.729 3.653 0.076 RESID 277 (I): C 178.513 178.513 177.460 1.053 RESID 277 (I): CA 64.548 64.548 64.775 -0.228 RESID 277 (I): CB 37.313 37.313 37.945 -0.632 RESID 277 (I): H 8.040 8.040 8.201 -0.161 RESID 278 (T): N 114.489 114.489 114.462 0.027 RESID 278 (T): HA 3.995 3.995 3.972 0.023 RESID 278 (T): C 175.198 175.198 176.954 -1.756 RESID 278 (T): CA 65.324 65.324 66.095 -0.771 RESID 278 (T): CB 69.110 69.110 68.408 0.702 RESID 278 (T): H 7.565 7.565 8.228 -0.663 RESID 279 (E): N 121.005 121.005 121.199 -0.194 RESID 279 (E): HA 4.134 4.134 4.046 0.088 RESID 279 (E): C 173.814 173.814 177.449 -3.635 RESID 279 (E): CA 57.651 57.651 58.565 -0.914 RESID 279 (E): CB 29.486 29.486 29.192 0.294 RESID 279 (E): H 7.920 7.920 7.732 0.188 RESID 280 (S): N 112.567 112.567 112.815 -0.248 RESID 280 (S): HA 4.212 4.212 4.416 -0.204 RESID 280 (S): C 177.813 177.813 174.101 3.712 RESID 280 (S): CA 56.480 56.480 57.425 -0.945 RESID 280 (S): CB 65.295 65.295 63.341 1.954 RESID 280 (S): H 7.565 7.565 7.512 0.053 RESID 281 (Q): N 120.732 120.732 122.430 -1.698 RESID 281 (Q): HA 4.212 4.212 4.167 0.045 RESID 281 (Q): C 176.660 176.660 177.917 -1.257 RESID 281 (Q): CA 56.555 56.555 57.070 -0.515 RESID 281 (Q): CB 27.855 27.855 28.734 -0.879 RESID 281 (Q): H 7.522 7.522 7.354 0.168 RESID 282 (G): N 111.364 111.364 116.102 -4.738 RESID 282 (G): C 173.608 173.608 174.084 -0.476 RESID 282 (G): CA 45.466 45.466 45.926 -0.460 RESID 282 (G): H 8.518 8.518 8.729 -0.211 RESID 283 (K): N 118.583 118.583 124.178 -5.595 RESID 283 (K): C 175.480 175.480 176.020 -0.540 RESID 283 (K): CA 55.596 55.596 55.096 0.500 RESID 283 (K): CB 33.755 33.755 33.282 0.472 RESID 283 (K): H 7.599 7.599 7.820 -0.221 RESID 284 (E): N 120.068 120.068 125.249 -5.181 RESID 284 (E): HA 4.323 4.323 4.155 0.168 RESID 284 (E): CA 56.327 56.327 57.036 -0.709 RESID 284 (E): CB 29.486 29.486 27.841 1.645 RESID 284 (E): H 8.374 8.374 8.718 -0.344 RESID 285 (N): N 120.068 120.068 118.588 1.480 RESID 285 (N): HA 4.660 4.660 4.941 -0.281 RESID 285 (N): C 174.596 174.596 174.704 -0.108 RESID 285 (N): CA 51.440 51.440 51.714 -0.274 RESID 285 (N): CB 41.226 41.226 41.491 -0.265 RESID 285 (N): H 7.949 7.949 8.210 -0.261 RESID 286 (M): N 119.130 119.130 122.105 -2.975 RESID 286 (M): HA 4.398 4.398 4.137 0.261 RESID 286 (M): C 173.429 173.429 174.280 -0.851 RESID 286 (M): CA 56.236 56.236 56.898 -0.662 RESID 286 (M): CB 33.725 33.725 31.882 1.843 RESID 286 (M): H 8.199 8.199 8.422 -0.223 RESID 287 (K): N 119.130 119.130 124.789 -5.659 RESID 287 (K): HA 4.444 4.444 4.483 -0.039 RESID 287 (K): C 174.070 174.070 172.847 1.223 RESID 287 (K): CA 54.500 54.500 53.965 0.535 RESID 287 (K): CB 36.660 36.660 36.805 -0.145 RESID 287 (K): H 7.693 7.693 8.579 -0.886 RESID 288 (A): N 117.646 117.646 121.571 -3.925 RESID 288 (A): HA 5.800 5.800 4.944 0.856 RESID 288 (A): C 176.147 176.147 175.246 0.901 RESID 288 (A): CA 50.527 50.527 50.608 -0.081 RESID 288 (A): CB 24.268 24.268 22.490 1.778 RESID 288 (A): H 8.194 8.194 8.201 -0.007 RESID 289 (V): N 116.982 116.982 118.753 -1.771 RESID 289 (V): HA 4.600 4.600 4.764 -0.164 RESID 289 (V): C 173.634 173.634 174.735 -1.101 RESID 289 (V): CA 59.935 59.935 60.256 -0.321 RESID 289 (V): CB 35.682 35.682 36.307 -0.625 RESID 289 (V): H 9.084 9.084 9.070 0.014 RESID 290 (L): N 127.295 127.295 125.529 1.766 RESID 290 (L): HA 4.400 4.400 4.334 0.066 RESID 290 (L): C 176.403 176.403 175.876 0.527 RESID 290 (L): CA 54.363 54.363 54.106 0.257 RESID 290 (L): CB 41.552 41.552 41.086 0.466 RESID 290 (L): H 7.734 7.734 8.405 -0.671 RESID 291 (I): N 126.084 126.084 126.802 -0.718 RESID 291 (I): HA 3.810 3.810 4.524 -0.714 RESID 291 (I): C 176.711 176.711 173.960 2.751 RESID 291 (I): CA 62.219 62.219 59.385 2.834 RESID 291 (I): CB 37.639 37.639 41.404 -3.765 RESID 291 (I): H 8.189 8.189 8.950 -0.761 RESID 292 (G): N 115.427 115.427 114.126 1.301 RESID 292 (G): C 173.751 173.751 173.348 0.403 RESID 292 (G): CA 45.199 45.199 44.815 0.384 RESID 292 (G): H 8.358 8.358 8.353 0.005 RESID 293 (M): N 119.521 119.521 120.209 -0.688 RESID 293 (M): C 175.814 175.814 175.096 0.718 RESID 293 (M): CA 55.231 55.231 55.653 -0.422 RESID 293 (M): CB 33.114 33.114 33.749 -0.635 RESID 293 (M): H 8.286 8.286 7.946 0.340 RESID 294 (K): CA 54.135 54.135 53.599 0.535 RESID 294 (K): CB 32.313 32.313 33.166 -0.853 RESID 294 (K): H 8.297 8.297 8.207 0.090 N HA C CA CB H RESID 182 (P): ----- -0.128 -0.787 -0.684 -0.261 ----- RESID 183 (S): 2.165 -0.094 -1.265 -0.184 -0.461 -0.136 RESID 184 (K): -5.090 -0.242 3.047 -0.106 0.716 -0.683 RESID 185 (M): 1.795 0.025 -1.003 1.010 -0.447 -0.158 RESID 186 (L): 1.503 -0.614 0.341 -0.522 -0.372 0.691 RESID 187 (L): 4.823 -0.724 -1.239 0.890 -0.968 0.216 RESID 188 (V): 10.800 -0.076 -0.899 0.420 -1.072 0.558 RESID 189 (Y): 9.059 -0.345 -1.683 -0.521 -1.548 0.063 RESID 190 (D): 1.490 0.037 1.322 -0.166 -1.404 0.176 RESID 191 (L): 0.901 -0.917 0.148 1.754 0.105 0.298 RESID 192 (Y): -12.383 -0.084 -0.417 -2.359 -2.431 -0.218 RESID 193 (L): 1.527 -0.045 1.479 -0.016 1.465 -0.854 RESID 194 (S): -2.942 0.253 ----- -2.840 -0.061 0.232 RESID 195 (P): ----- -0.318 -1.801 -1.377 -0.375 ----- RESID 196 (K): -1.037 -0.117 -0.164 -0.592 0.063 -0.470 RESID 197 (L): -0.528 -0.035 0.158 -2.455 -1.067 0.093 RESID 198 (W): 0.646 0.048 -0.056 -0.284 -1.245 -0.743 RESID 199 (A): -1.904 0.610 -1.142 -0.067 0.459 0.355 RESID 200 (L): -0.540 -0.091 1.218 1.559 0.225 0.114 RESID 201 (A): 1.348 0.021 3.246 -0.343 1.316 0.425 RESID 202 (T): -0.708 -0.330 ----- 1.021 0.135 -0.565 RESID 206 (N): ----- -0.006 ----- -1.419 1.466 ----- RESID 207 (G): ----- ----- -0.658 -0.128 ----- ----- RESID 208 (R): -1.526 ----- -0.912 -1.811 2.033 0.206 RESID 209 (V): 0.964 0.047 -1.375 -0.724 -1.454 -0.655 RESID 210 (Q): 2.609 -0.103 -0.855 0.154 -0.377 -0.266 RESID 211 (E): -0.260 ----- -1.075 0.136 5.279 -0.026 RESID 212 (K): -1.252 -0.090 -0.028 -0.797 0.081 0.069 RESID 213 (V): 2.543 -0.307 -0.093 0.383 -0.384 0.053 RESID 214 (M): -1.717 -0.317 -1.490 1.584 -2.724 0.301 RESID 215 (E): -1.033 -0.312 -0.529 0.122 -0.466 0.089 RESID 216 (H): -0.186 -0.104 -0.698 0.434 0.236 0.205 RESID 217 (L): -2.151 -0.499 ----- 0.257 -0.405 -0.523 RESID 218 (L): 2.058 0.101 -1.251 2.018 -2.376 1.401 RESID 219 (K): -6.123 -0.099 0.121 -0.629 0.350 0.145 RESID 220 (L): -1.934 -0.060 0.190 -0.368 0.409 0.779 RESID 221 (F): -4.456 1.269 0.330 -0.093 -0.947 -0.355 RESID 222 (G): 3.490 ----- -0.489 -0.333 ----- -0.131 RESID 223 (T): -4.312 -0.206 -0.243 -0.266 -0.152 -0.646 RESID 224 (F): 1.953 -0.479 0.602 3.922 -0.210 1.071 RESID 225 (G): -3.645 ----- -3.384 -0.770 ----- 0.085 RESID 226 (V): -6.718 -0.049 0.937 1.152 0.237 -0.257 RESID 227 (I): 6.260 -0.318 -9.215 -0.127 1.400 0.357 RESID 228 (S): 0.438 0.053 1.424 -0.115 0.781 -0.064 RESID 229 (S): -0.159 0.698 0.031 -0.733 -0.779 0.200 RESID 230 (V): -2.767 0.291 -2.272 -0.451 1.808 -0.346 RESID 231 (R): -3.680 0.574 -0.421 -0.406 3.396 -0.873 RESID 232 (I): 1.792 0.130 0.383 -1.565 -0.727 0.097 RESID 233 (L): 5.148 -0.162 -0.696 -0.187 -1.322 0.806 RESID 234 (K): -1.673 -0.013 ----- -0.326 0.262 -0.222 RESID 235 (P): ----- -0.356 -0.522 -0.084 0.862 ----- RESID 236 (G): 2.201 ----- -0.114 -0.115 ----- -0.096 RESID 237 (R): -1.048 -0.435 0.669 0.730 -1.307 -0.656 RESID 238 (E): 0.968 -0.428 1.710 1.026 -1.112 0.225 RESID 239 (L): -0.781 -0.138 ----- 0.581 -0.159 0.162 RESID 240 (P): ----- -0.412 ----- 3.269 2.812 ----- RESID 241 (P): ----- ----- 0.032 -0.332 0.118 ----- RESID 242 (D): -1.604 -0.172 ----- -0.771 -1.260 0.166 RESID 243 (I): 1.562 -0.264 0.346 -2.114 -0.809 -0.411 RESID 244 (R): 2.380 -0.165 0.486 0.392 -0.378 -0.433 RESID 245 (R): -0.964 ----- ----- 1.205 ----- 0.137 RESID 246 (I): -4.795 0.382 0.496 -0.669 0.244 0.018 RESID 247 (S): 1.480 0.966 -0.245 0.313 -0.060 -0.325 RESID 248 (S): 3.368 -0.072 -0.663 1.413 -0.290 0.239 RESID 249 (R): -1.493 0.161 -2.901 -1.514 -0.482 0.259 RESID 250 (Y): 1.051 0.020 ----- 2.086 2.300 0.453 RESID 251 (S): ----- -0.149 0.777 0.951 -0.359 ----- RESID 252 (Q): -0.560 -0.142 1.765 3.033 -2.070 0.692 RESID 253 (V): -1.640 -0.258 -0.008 2.434 -0.346 -0.637 RESID 254 (G): 6.696 ----- 0.452 -1.440 ----- 0.665 RESID 255 (T): -3.176 0.050 4.409 1.219 0.539 0.054 RESID 256 (Q): -1.985 0.249 0.372 -1.330 2.470 -0.366 RESID 257 (E): -1.379 0.180 0.584 1.348 -3.091 0.441 RESID 258 (C): -2.254 -0.303 -1.567 0.290 0.226 0.131 RESID 259 (A): -4.635 0.623 0.348 -0.866 1.213 0.914 RESID 260 (I): -4.858 0.387 1.182 -0.775 -0.141 -0.092 RESID 261 (V): 6.719 -0.686 -1.670 1.972 -0.575 -0.125 RESID 262 (E): 3.793 0.516 0.137 -0.482 1.074 0.597 RESID 263 (F): 3.785 -0.099 -1.478 0.930 0.646 0.509 RESID 264 (E): -0.047 -0.128 1.290 1.198 0.057 -0.928 RESID 265 (E): 3.080 0.347 1.707 -1.593 -0.529 1.066 RESID 266 (V): 0.415 -0.253 0.184 0.503 -0.502 -0.012 RESID 267 (E): -1.187 -0.243 -0.162 0.219 -0.338 0.102 RESID 268 (A): -2.568 -0.045 -2.149 -0.379 2.284 -0.918 RESID 269 (A): -0.625 -0.667 -0.236 -0.231 -0.730 -0.927 RESID 270 (I): -1.519 -0.181 0.346 -0.071 0.118 -0.015 RESID 271 (K): 0.151 0.075 0.818 -0.448 -0.002 -0.012 RESID 272 (A): 2.840 -1.169 -3.577 0.445 2.988 0.750 RESID 273 (H): -0.794 -0.247 -0.663 0.840 0.440 -0.679 RESID 274 (E): -0.068 -0.161 0.717 0.594 -0.343 0.720 RESID 275 (F): -1.364 0.194 -0.083 -0.845 0.558 0.445 RESID 276 (M): -0.992 0.312 -3.027 -3.278 -2.911 -0.848 RESID 277 (I): 0.525 0.076 1.053 -0.228 -0.632 -0.161 RESID 278 (T): 0.027 0.023 -1.756 -0.771 0.702 -0.663 RESID 279 (E): -0.194 0.088 -3.635 -0.914 0.294 0.188 RESID 280 (S): -0.248 -0.204 3.712 -0.945 1.954 0.053 RESID 281 (Q): -1.698 0.045 -1.257 -0.515 -0.879 0.168 RESID 282 (G): -4.738 ----- -0.476 -0.460 ----- -0.211 RESID 283 (K): -5.595 ----- -0.540 0.500 0.472 -0.221 RESID 284 (E): -5.181 0.168 ----- -0.709 1.645 -0.344 RESID 285 (N): 1.480 -0.281 -0.108 -0.274 -0.265 -0.261 RESID 286 (M): -2.975 0.261 -0.851 -0.662 1.843 -0.223 RESID 287 (K): -5.659 -0.039 1.223 0.535 -0.145 -0.886 RESID 288 (A): -3.925 0.856 0.901 -0.081 1.778 -0.007 RESID 289 (V): -1.771 -0.164 -1.101 -0.321 -0.625 0.014 RESID 290 (L): 1.766 0.066 0.527 0.257 0.466 -0.671 RESID 291 (I): -0.718 -0.714 2.751 2.834 -3.765 -0.761 RESID 292 (G): 1.301 ----- 0.403 0.384 ----- 0.005 RESID 293 (M): -0.688 ----- 0.718 -0.422 -0.635 0.340 RESID 294 (K): ----- ----- ----- 0.535 -0.853 0.090 DATA CS_STAT_INFO N RMS: 3.347 ppm Count: 102 Average Difference: 0.340 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 109 Average Difference: 0.029 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.688 ppm Count: 98 Average Difference: 0.202 +/- 1.685 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 111 Average Difference: -0.018 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 103 Average Difference: 0.001 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 103 Average Difference: 0.013 +/- 0.488 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 123.309 0.509 RESID 181 (L): HA 4.556 4.556 4.669 -0.113 RESID 181 (L): CA 54.450 54.450 53.477 0.973 RESID 181 (L): CB 41.878 41.878 41.880 -0.002 RESID 181 (L): H 8.061 8.061 7.880 0.181 RESID 182 (P): HA 4.314 4.314 4.311 0.003 RESID 182 (P): C 175.737 175.737 176.426 -0.689 RESID 182 (P): CA 63.022 63.022 64.205 -1.183 RESID 182 (P): CB 32.040 32.040 32.132 -0.092 RESID 183 (S): N 115.771 115.771 111.713 4.058 RESID 183 (S): HA 4.518 4.518 4.542 -0.024 RESID 183 (S): C 171.762 171.762 173.352 -1.590 RESID 183 (S): CA 57.560 57.560 58.557 -0.997 RESID 183 (S): CB 65.372 65.372 65.168 0.204 RESID 183 (S): H 7.681 7.681 8.091 -0.410 RESID 184 (K): N 115.030 115.030 123.290 -8.260 RESID 184 (K): HA 4.245 4.245 4.872 -0.627 RESID 184 (K): C 177.540 177.540 175.163 2.377 RESID 184 (K): CA 56.158 56.158 55.653 0.505 RESID 184 (K): CB 32.747 32.747 32.729 0.018 RESID 184 (K): H 7.898 7.898 8.497 -0.599 RESID 185 (M): N 120.834 120.834 117.867 2.967 RESID 185 (M): HA 5.000 5.000 4.900 0.100 RESID 185 (M): C 172.762 172.762 173.647 -0.885 RESID 185 (M): CA 55.185 55.185 54.157 1.028 RESID 185 (M): CB 36.008 36.008 36.125 -0.117 RESID 185 (M): H 8.481 8.481 7.864 0.617 RESID 186 (L): N 124.482 124.482 122.754 1.728 RESID 186 (L): HA 4.770 4.770 5.438 -0.668 RESID 186 (L): C 174.660 174.660 174.498 0.162 RESID 186 (L): CA 53.267 53.267 53.143 0.124 RESID 186 (L): CB 45.792 45.792 46.029 -0.237 RESID 186 (L): H 8.988 8.988 8.116 0.872 RESID 187 (L): N 127.927 127.927 123.940 3.987 RESID 187 (L): HA 4.900 4.900 5.701 -0.801 RESID 187 (L): C 174.660 174.660 175.216 -0.556 RESID 187 (L): CA 53.952 53.952 52.858 1.095 RESID 187 (L): CB 42.857 42.857 44.679 -1.822 RESID 187 (L): H 8.913 8.913 8.754 0.159 RESID 188 (V): N 127.959 127.959 119.759 8.200 RESID 188 (V): HA 5.089 5.089 5.312 -0.223 RESID 188 (V): C 174.814 174.814 175.957 -1.143 RESID 188 (V): CA 60.750 60.750 60.968 -0.218 RESID 188 (V): CB 33.073 33.073 34.488 -1.415 RESID 188 (V): H 9.606 9.606 8.899 0.707 RESID 189 (Y): N 123.271 123.271 118.662 4.609 RESID 189 (Y): HA 5.052 5.052 5.405 -0.353 RESID 189 (Y): C 172.609 172.609 176.393 -3.784 RESID 189 (Y): CA 55.825 55.825 53.665 2.160 RESID 189 (Y): CB 38.943 38.943 39.792 -0.849 RESID 189 (Y): H 9.002 9.002 9.403 -0.401 RESID 190 (D): N 120.068 120.068 121.575 -1.507 RESID 190 (D): HA 4.382 4.382 4.466 -0.084 RESID 190 (D): C 176.790 176.790 176.391 0.399 RESID 190 (D): CA 55.733 55.733 55.842 -0.109 RESID 190 (D): CB 38.617 38.617 39.808 -1.191 RESID 190 (D): H 9.198 9.198 9.122 0.076 RESID 191 (L): N 113.315 113.315 114.229 -0.914 RESID 191 (L): HA 3.521 3.521 4.540 -1.019 RESID 191 (L): C 178.121 178.121 177.570 0.551 RESID 191 (L): CA 58.199 58.199 56.338 1.861 RESID 191 (L): CB 41.878 41.878 41.896 -0.018 RESID 191 (L): H 8.081 8.081 7.982 0.099 RESID 192 (Y): N 110.419 110.419 120.858 -10.439 RESID 192 (Y): HA 4.270 4.270 4.399 -0.129 RESID 192 (Y): C 175.506 175.506 175.907 -0.401 RESID 192 (Y): CA 58.291 58.291 60.016 -1.725 RESID 192 (Y): CB 36.008 36.008 38.404 -2.396 RESID 192 (Y): H 7.736 7.736 8.017 -0.281 RESID 193 (L): N 118.193 118.193 117.814 0.379 RESID 193 (L): HA 4.224 4.224 4.194 0.030 RESID 193 (L): C 177.967 177.967 176.151 1.816 RESID 193 (L): CA 54.865 54.865 54.590 0.275 RESID 193 (L): CB 41.226 41.226 41.062 0.164 RESID 193 (L): H 7.306 7.306 8.049 -0.743 RESID 194 (S): N 113.458 113.458 116.096 -2.638 RESID 194 (S): HA 4.900 4.900 4.693 0.207 RESID 194 (S): CA 55.011 55.011 56.463 -1.452 RESID 194 (S): CB 64.197 64.197 63.860 0.337 RESID 194 (S): H 7.501 7.501 7.318 0.183 RESID 195 (P): HA 4.195 4.195 4.042 0.153 RESID 195 (P): C 175.762 175.762 177.309 -1.547 RESID 195 (P): CA 64.441 64.441 65.087 -0.645 RESID 195 (P): CB 31.769 31.769 31.891 -0.122 RESID 196 (K): N 115.802 115.802 115.138 0.664 RESID 196 (K): HA 4.045 4.045 4.067 -0.022 RESID 196 (K): C 177.513 177.513 177.430 0.083 RESID 196 (K): CA 57.575 57.575 58.446 -0.871 RESID 196 (K): CB 32.095 32.095 32.194 -0.099 RESID 196 (K): H 7.687 7.687 7.947 -0.260 RESID 197 (L): N 117.646 117.646 117.755 -0.109 RESID 197 (L): HA 4.130 4.130 4.168 -0.038 RESID 197 (L): C 177.865 177.865 178.501 -0.636 RESID 197 (L): CA 55.596 55.596 57.753 -2.157 RESID 197 (L): CB 41.552 41.552 42.708 -1.156 RESID 197 (L): H 7.414 7.414 7.532 -0.118 RESID 198 (W): N 119.794 119.794 118.180 1.614 RESID 198 (W): HA 4.474 4.474 4.466 0.008 RESID 198 (W): C 177.813 177.813 176.097 1.716 RESID 198 (W): CA 59.204 59.204 58.048 1.156 RESID 198 (W): CB 28.834 28.834 29.174 -0.340 RESID 198 (W): H 7.758 7.758 7.828 -0.070 RESID 199 (A): N 120.459 120.459 121.595 -1.136 RESID 199 (A): HA 3.924 3.924 3.209 0.715 RESID 199 (A): C 177.201 177.201 178.617 -1.416 RESID 199 (A): CA 53.587 53.587 53.160 0.427 RESID 199 (A): CB 18.072 18.072 17.853 0.219 RESID 199 (A): H 7.777 7.777 6.922 0.855 RESID 200 (L): N 117.255 117.255 117.814 -0.559 RESID 200 (L): HA 4.151 4.151 4.049 0.102 RESID 200 (L): C 176.813 176.813 176.175 0.638 RESID 200 (L): CA 55.322 55.322 55.080 0.242 RESID 200 (L): CB 41.878 41.878 42.571 -0.693 RESID 200 (L): H 7.697 7.697 7.410 0.287 RESID 201 (A): N 121.005 121.005 120.754 0.251 RESID 201 (A): HA 4.052 4.052 4.044 0.008 RESID 201 (A): C 178.326 178.326 176.443 1.883 RESID 201 (A): CA 52.491 52.491 52.880 -0.389 RESID 201 (A): CB 19.050 19.050 18.033 1.017 RESID 201 (A): H 7.540 7.540 7.741 -0.201 RESID 202 (T): N 113.505 113.505 120.189 -6.684 RESID 202 (T): HA 4.387 4.387 4.535 -0.148 RESID 202 (T): CA 60.118 60.118 59.610 0.508 RESID 202 (T): CB 69.218 69.218 70.457 -1.239 RESID 202 (T): H 7.554 7.554 8.214 -0.660 RESID 206 (N): HA 4.760 4.760 5.000 -0.240 RESID 206 (N): CA 52.530 52.530 52.687 -0.157 RESID 206 (N): CB 41.380 41.380 41.688 -0.308 RESID 207 (G): C 173.788 173.788 174.250 -0.462 RESID 207 (G): CA 45.097 45.097 45.434 -0.337 RESID 208 (R): N 120.021 120.021 126.000 -5.979 RESID 208 (R): C 176.737 176.737 177.887 -1.150 RESID 208 (R): CA 54.980 54.980 57.385 -2.405 RESID 208 (R): CB 33.065 33.065 30.880 2.185 RESID 208 (R): H 8.282 8.282 7.717 0.565 RESID 209 (V): N 120.068 120.068 118.917 1.151 RESID 209 (V): HA 3.751 3.751 3.761 -0.010 RESID 209 (V): C 176.839 176.839 178.059 -1.220 RESID 209 (V): CA 65.005 65.005 66.196 -1.191 RESID 209 (V): CB 30.138 30.138 31.000 -0.862 RESID 209 (V): H 8.003 8.003 8.749 -0.746 RESID 210 (Q): N 121.364 121.364 119.195 2.169 RESID 210 (Q): HA 3.990 3.990 4.047 -0.057 RESID 210 (Q): C 177.608 177.608 178.466 -0.858 RESID 210 (Q): CA 59.707 59.707 59.498 0.209 RESID 210 (Q): CB 27.855 27.855 28.181 -0.326 RESID 210 (Q): H 8.416 8.416 8.289 0.127 RESID 211 (E): N 119.489 119.489 119.648 -0.159 RESID 211 (E): C 177.788 177.788 179.115 -1.327 RESID 211 (E): CA 59.387 59.387 59.483 -0.095 RESID 211 (E): CB 34.930 34.930 29.588 5.342 RESID 211 (E): H 8.258 8.258 8.235 0.023 RESID 212 (K): N 118.864 118.864 119.161 -0.297 RESID 212 (K): HA 3.934 3.934 4.039 -0.105 RESID 212 (K): C 179.249 179.249 179.411 -0.162 RESID 212 (K): CA 59.296 59.296 59.219 0.077 RESID 212 (K): CB 32.421 32.421 32.299 0.122 RESID 212 (K): H 7.765 7.765 7.624 0.141 RESID 213 (V): N 121.662 121.662 119.276 2.386 RESID 213 (V): HA 3.505 3.505 3.789 -0.284 RESID 213 (V): C 177.634 177.634 177.919 -0.285 RESID 213 (V): CA 66.905 66.905 66.590 0.315 RESID 213 (V): CB 31.443 31.443 31.923 -0.480 RESID 213 (V): H 8.085 8.085 8.116 -0.031 RESID 214 (M): N 117.927 117.927 119.244 -1.317 RESID 214 (M): HA 3.676 3.676 4.007 -0.331 RESID 214 (M): C 176.813 176.813 178.244 -1.431 RESID 214 (M): CA 61.112 61.112 59.270 1.842 RESID 214 (M): CB 29.812 29.812 32.467 -2.655 RESID 214 (M): H 8.297 8.297 7.693 0.604 RESID 215 (E): N 117.912 117.912 118.945 -1.033 RESID 215 (E): HA 3.674 3.674 3.964 -0.290 RESID 215 (E): C 178.224 178.224 178.606 -0.382 RESID 215 (E): CA 59.707 59.707 59.412 0.295 RESID 215 (E): CB 29.160 29.160 29.590 -0.430 RESID 215 (E): H 8.405 8.405 7.831 0.574 RESID 216 (H): N 118.381 118.381 119.143 -0.762 RESID 216 (H): HA 4.234 4.234 4.265 -0.031 RESID 216 (H): C 177.506 177.506 177.831 -0.325 RESID 216 (H): CA 60.031 60.031 59.040 0.991 RESID 216 (H): CB 30.464 30.464 30.189 0.275 RESID 216 (H): H 7.967 7.967 7.553 0.414 RESID 217 (L): N 117.209 117.209 118.078 -0.869 RESID 217 (L): HA 3.890 3.890 3.509 0.381 RESID 217 (L): CA 57.895 57.895 57.104 0.791 RESID 217 (L): CB 41.552 41.552 41.475 0.076 RESID 217 (L): H 8.273 8.273 8.296 -0.023 RESID 218 (L): N 122.302 122.302 119.356 2.946 RESID 218 (L): HA 4.009 4.009 3.942 0.067 RESID 218 (L): C 177.096 177.096 178.060 -0.964 RESID 218 (L): CA 60.750 60.750 58.441 2.309 RESID 218 (L): CB 39.269 39.269 41.481 -2.212 RESID 218 (L): H 9.017 9.017 7.775 1.242 RESID 219 (K): N 112.614 112.614 118.059 -5.445 RESID 219 (K): HA 3.858 3.858 3.860 -0.002 RESID 219 (K): C 179.121 179.121 179.013 0.108 RESID 219 (K): CA 58.573 58.573 59.591 -1.018 RESID 219 (K): CB 32.095 32.095 32.135 -0.040 RESID 219 (K): H 7.581 7.581 7.283 0.298 RESID 220 (L): N 120.068 120.068 120.005 0.063 RESID 220 (L): HA 3.812 3.812 3.658 0.154 RESID 220 (L): C 178.711 178.711 178.331 0.380 RESID 220 (L): CA 57.423 57.423 57.801 -0.378 RESID 220 (L): CB 42.531 42.531 42.133 0.398 RESID 220 (L): H 8.175 8.175 7.176 0.999 RESID 221 (F): N 112.614 112.614 115.142 -2.528 RESID 221 (F): HA 4.880 4.880 4.264 0.616 RESID 221 (F): C 177.788 177.788 176.904 0.884 RESID 221 (F): CA 61.077 61.077 56.658 4.419 RESID 221 (F): CB 38.291 38.291 37.230 1.061 RESID 221 (F): H 8.298 8.298 8.039 0.259 RESID 222 (G): N 109.176 109.176 107.433 1.743 RESID 222 (G): C 174.890 174.890 175.432 -0.542 RESID 222 (G): CA 46.118 46.118 45.931 0.187 RESID 222 (G): H 8.115 8.115 7.057 1.058 RESID 223 (T): N 111.083 111.083 116.849 -5.766 RESID 223 (T): HA 3.722 3.722 4.119 -0.397 RESID 223 (T): C 175.378 175.378 175.775 -0.397 RESID 223 (T): CA 63.863 63.863 65.181 -1.318 RESID 223 (T): CB 68.684 68.684 69.273 -0.589 RESID 223 (T): H 6.838 6.838 7.304 -0.466 RESID 224 (F): N 118.193 118.193 117.598 0.595 RESID 224 (F): HA 4.208 4.208 4.780 -0.572 RESID 224 (F): C 175.198 175.198 174.588 0.610 RESID 224 (F): CA 60.026 60.026 56.252 3.774 RESID 224 (F): CB 39.269 39.269 39.773 -0.504 RESID 224 (F): H 7.551 7.551 6.743 0.808 RESID 225 (G): N 104.176 104.176 107.908 -3.732 RESID 225 (G): C 170.167 170.167 174.048 -3.881 RESID 225 (G): CA 44.487 44.487 44.346 0.140 RESID 225 (G): H 7.402 7.402 7.238 0.164 RESID 226 (V): N 116.708 116.708 119.432 -2.724 RESID 226 (V): HA 3.904 3.904 4.026 -0.122 RESID 226 (V): C 177.044 177.044 175.461 1.583 RESID 226 (V): CA 64.045 64.045 62.106 1.939 RESID 226 (V): CB 32.421 32.421 31.490 0.931 RESID 226 (V): H 8.049 8.049 7.703 0.346 RESID 227 (I): N 131.052 131.052 126.931 4.121 RESID 227 (I): HA 4.026 4.026 4.546 -0.520 RESID 227 (I): C 166.403 166.403 176.306 -9.903 RESID 227 (I): CA 60.848 60.848 60.503 0.345 RESID 227 (I): CB 39.596 39.596 39.324 0.272 RESID 227 (I): H 8.704 8.704 8.381 0.323 RESID 228 (S): N 122.302 122.302 122.900 -0.598 RESID 228 (S): HA 4.400 4.400 4.469 -0.069 RESID 228 (S): C 176.147 176.147 174.240 1.907 RESID 228 (S): CA 59.492 59.492 60.248 -0.756 RESID 228 (S): CB 64.649 64.649 63.871 0.778 RESID 228 (S): H 8.995 8.995 9.309 -0.314 RESID 229 (S): N 112.301 112.301 114.166 -1.865 RESID 229 (S): HA 5.201 5.201 4.556 0.645 RESID 229 (S): C 171.891 171.891 172.114 -0.223 RESID 229 (S): CA 57.651 57.651 58.783 -1.133 RESID 229 (S): CB 65.159 65.159 66.241 -1.082 RESID 229 (S): H 7.565 7.565 7.375 0.190 RESID 230 (V): N 120.457 120.457 123.361 -2.904 RESID 230 (V): HA 4.950 4.950 4.826 0.124 RESID 230 (V): C 172.891 172.891 175.468 -2.577 RESID 230 (V): CA 60.848 60.848 61.396 -0.548 RESID 230 (V): CB 35.030 35.030 33.555 1.475 RESID 230 (V): H 8.145 8.145 8.477 -0.332 RESID 231 (R): N 124.802 124.802 128.134 -3.332 RESID 231 (R): HA 5.161 5.161 4.647 0.514 RESID 231 (R): C 174.634 174.634 175.238 -0.604 RESID 231 (R): CA 54.317 54.317 54.795 -0.478 RESID 231 (R): CB 34.704 34.704 30.960 3.744 RESID 231 (R): H 8.307 8.307 9.226 -0.919 RESID 232 (I): N 124.177 124.177 122.073 2.104 RESID 232 (I): HA 4.720 4.720 4.624 0.096 RESID 232 (I): C 175.403 175.403 175.030 0.373 RESID 232 (I): CA 58.216 58.216 59.864 -1.647 RESID 232 (I): CB 37.965 37.965 38.829 -0.864 RESID 232 (I): H 8.624 8.624 8.543 0.081 RESID 233 (L): N 130.150 130.150 125.076 5.074 RESID 233 (L): HA 4.730 4.730 4.885 -0.155 RESID 233 (L): C 175.096 175.096 175.904 -0.808 RESID 233 (L): CA 53.404 53.404 53.599 -0.195 RESID 233 (L): CB 42.205 42.205 43.401 -1.196 RESID 233 (L): H 9.283 9.283 8.396 0.887 RESID 234 (K): N 123.239 123.239 125.061 -1.822 RESID 234 (K): HA 4.639 4.639 4.616 0.023 RESID 234 (K): CA 53.404 53.404 53.969 -0.565 RESID 234 (K): CB 33.399 33.399 32.682 0.717 RESID 234 (K): H 8.420 8.420 8.648 -0.228 RESID 235 (P): HA 3.893 3.893 4.149 -0.256 RESID 235 (P): C 177.019 177.019 177.745 -0.726 RESID 235 (P): CA 63.550 63.550 63.644 -0.094 RESID 235 (P): CB 32.747 32.747 31.869 0.878 RESID 236 (G): N 110.426 110.426 108.038 2.388 RESID 236 (G): C 174.112 174.112 174.267 -0.155 RESID 236 (G): CA 45.466 45.466 45.572 -0.106 RESID 236 (G): H 8.623 8.623 8.712 -0.089 RESID 237 (R): N 118.583 118.583 119.387 -0.804 RESID 237 (R): HA 4.113 4.113 4.503 -0.390 RESID 237 (R): C 176.096 176.096 175.573 0.523 RESID 237 (R): CA 56.820 56.820 55.931 0.889 RESID 237 (R): CB 31.116 31.116 32.431 -1.315 RESID 237 (R): H 7.355 7.355 7.984 -0.629 RESID 238 (E): N 122.334 122.334 120.877 1.457 RESID 238 (E): HA 4.059 4.059 4.512 -0.453 RESID 238 (E): C 176.455 176.455 174.798 1.657 RESID 238 (E): CA 57.012 57.012 56.069 0.943 RESID 238 (E): CB 29.812 29.812 31.540 -1.728 RESID 238 (E): H 8.593 8.593 8.386 0.207 RESID 239 (L): N 126.357 126.357 125.989 0.368 RESID 239 (L): HA 4.650 4.650 4.803 -0.153 RESID 239 (L): CA 52.125 52.125 51.484 0.641 RESID 239 (L): CB 43.183 43.183 43.517 -0.334 RESID 239 (L): H 8.577 8.577 8.326 0.251 RESID 240 (P): HA 4.261 4.261 4.601 -0.340 RESID 240 (P): CA 65.000 65.000 61.662 3.338 RESID 240 (P): CB 34.052 34.052 31.198 2.854 RESID 241 (P): C 178.352 178.352 178.899 -0.547 RESID 241 (P): CA 65.470 65.470 66.268 -0.798 RESID 241 (P): CB 31.830 31.830 31.819 0.011 RESID 242 (D): N 115.107 115.107 116.757 -1.650 RESID 242 (D): HA 4.286 4.286 4.416 -0.130 RESID 242 (D): CA 56.555 56.555 57.241 -0.686 RESID 242 (D): CB 39.269 39.269 40.769 -1.500 RESID 242 (D): H 8.947 8.947 8.812 0.135 RESID 243 (I): N 117.646 117.646 115.451 2.195 RESID 243 (I): HA 4.036 4.036 4.183 -0.147 RESID 243 (I): C 177.737 177.737 177.359 0.378 RESID 243 (I): CA 60.437 60.437 61.507 -1.070 RESID 243 (I): CB 36.660 36.660 37.045 -0.385 RESID 243 (I): H 7.340 7.340 7.549 -0.209 RESID 244 (R): N 122.334 122.334 122.028 0.306 RESID 244 (R): HA 3.808 3.808 4.037 -0.229 RESID 244 (R): C 178.608 178.608 178.566 0.042 RESID 244 (R): CA 59.752 59.752 59.779 -0.027 RESID 244 (R): CB 29.486 29.486 30.328 -0.842 RESID 244 (R): H 8.208 8.208 8.445 -0.237 RESID 245 (R): N 115.739 115.739 116.378 -0.639 RESID 245 (R): CA 58.885 58.885 58.004 0.881 RESID 245 (R): H 7.732 7.732 7.636 0.096 RESID 246 (I): N 113.896 113.896 118.510 -4.614 RESID 246 (I): HA 4.330 4.330 3.988 0.342 RESID 246 (I): C 177.557 177.557 176.902 0.655 RESID 246 (I): CA 62.858 62.858 62.877 -0.019 RESID 246 (I): CB 38.617 38.617 38.659 -0.042 RESID 246 (I): H 7.475 7.475 7.585 -0.110 RESID 247 (S): N 116.318 116.318 114.542 1.776 RESID 247 (S): HA 4.166 4.166 2.727 1.439 RESID 247 (S): C 175.173 175.173 176.053 -0.880 RESID 247 (S): CA 61.305 61.305 60.931 0.374 RESID 247 (S): CB 62.915 62.915 63.054 -0.139 RESID 247 (S): H 7.880 7.880 7.850 0.030 RESID 248 (S): N 115.771 115.771 115.652 0.119 RESID 248 (S): HA 4.115 4.115 4.191 -0.076 RESID 248 (S): C 174.839 174.839 174.602 0.237 RESID 248 (S): CA 60.666 60.666 60.432 0.234 RESID 248 (S): CB 62.702 62.702 63.172 -0.470 RESID 248 (S): H 7.752 7.752 7.839 -0.087 RESID 249 (R): N 119.130 119.130 119.944 -0.814 RESID 249 (R): HA 4.350 4.350 4.252 0.098 RESID 249 (R): C 175.275 175.275 175.817 -0.542 RESID 249 (R): CA 56.464 56.464 56.884 -0.420 RESID 249 (R): CB 30.764 30.764 31.241 -0.477 RESID 249 (R): H 7.372 7.372 7.617 -0.245 RESID 250 (Y): N 119.130 119.130 117.300 1.830 RESID 250 (Y): HA 4.620 4.620 4.664 -0.044 RESID 250 (Y): CA 56.647 56.647 53.971 2.676 RESID 250 (Y): CB 37.965 37.965 36.159 1.806 RESID 250 (Y): H 7.530 7.530 7.140 0.390 RESID 251 (S): HA 4.100 4.100 4.421 -0.321 RESID 251 (S): C 175.583 175.583 174.830 0.753 RESID 251 (S): CA 60.670 60.670 59.909 0.761 RESID 251 (S): CB 62.700 62.700 63.207 -0.507 RESID 252 (Q): N 121.396 121.396 124.863 -3.467 RESID 252 (Q): HA 4.140 4.140 4.321 -0.181 RESID 252 (Q): C 177.480 177.480 175.539 1.941 RESID 252 (Q): CA 59.204 59.204 56.467 2.737 RESID 252 (Q): CB 26.877 26.877 29.921 -3.044 RESID 252 (Q): H 9.316 9.316 8.986 0.330 RESID 253 (V): N 117.255 117.255 120.066 -2.811 RESID 253 (V): HA 3.768 3.768 4.163 -0.395 RESID 253 (V): C 176.352 176.352 176.353 -0.001 RESID 253 (V): CA 64.639 64.639 62.600 2.038 RESID 253 (V): CB 30.464 30.464 30.977 -0.512 RESID 253 (V): H 7.540 7.540 8.489 -0.949 RESID 254 (G): N 113.552 113.552 107.827 5.725 RESID 254 (G): C 174.705 174.705 173.893 0.812 RESID 254 (G): CA 44.813 44.813 46.275 -1.462 RESID 254 (G): H 8.972 8.972 8.039 0.933 RESID 255 (T): N 108.544 108.544 112.352 -3.808 RESID 255 (T): HA 4.470 4.470 4.399 0.071 RESID 255 (T): C 177.022 177.022 172.650 4.372 RESID 255 (T): CA 61.930 61.930 61.063 0.867 RESID 255 (T): CB 70.834 70.834 70.676 0.158 RESID 255 (T): H 7.520 7.520 7.552 -0.032 RESID 256 (Q): N 119.130 119.130 121.144 -2.014 RESID 256 (Q): HA 4.800 4.800 4.671 0.129 RESID 256 (Q): C 174.198 174.198 173.993 0.205 RESID 256 (Q): CA 54.135 54.135 55.492 -1.357 RESID 256 (Q): CB 32.473 32.473 30.644 1.829 RESID 256 (Q): H 8.101 8.101 8.370 -0.269 RESID 257 (E): N 123.271 123.271 124.636 -1.365 RESID 257 (E): HA 4.770 4.770 4.550 0.220 RESID 257 (E): C 175.326 175.326 174.662 0.664 RESID 257 (E): CA 57.743 57.743 56.079 1.664 RESID 257 (E): CB 29.486 29.486 32.523 -3.037 RESID 257 (E): H 9.027 9.027 8.596 0.431 RESID 258 (C): N 121.396 121.396 123.912 -2.516 RESID 258 (C): HA 5.250 5.250 5.696 -0.446 RESID 258 (C): C 172.121 172.121 173.938 -1.817 RESID 258 (C): CA 57.103 57.103 56.576 0.527 RESID 258 (C): CB 31.443 31.443 31.228 0.215 RESID 258 (C): H 8.492 8.492 8.284 0.208 RESID 259 (A): N 121.396 121.396 125.814 -4.418 RESID 259 (A): HA 5.613 5.613 4.991 0.622 RESID 259 (A): C 175.788 175.788 175.424 0.364 RESID 259 (A): CA 50.116 50.116 51.045 -0.929 RESID 259 (A): CB 23.616 23.616 22.694 0.922 RESID 259 (A): H 9.405 9.405 8.492 0.913 RESID 260 (I): N 118.552 118.552 123.303 -4.751 RESID 260 (I): HA 5.087 5.087 4.757 0.330 RESID 260 (I): C 176.096 176.096 175.060 1.036 RESID 260 (I): CA 59.478 59.478 60.306 -0.828 RESID 260 (I): CB 39.922 39.922 40.034 -0.112 RESID 260 (I): H 8.916 8.916 9.017 -0.101 RESID 261 (V): N 130.115 130.115 122.559 7.556 RESID 261 (V): HA 4.241 4.241 5.098 -0.857 RESID 261 (V): C 172.916 172.916 174.780 -1.864 RESID 261 (V): CA 61.259 61.259 58.953 2.306 RESID 261 (V): CB 33.399 33.399 33.293 0.106 RESID 261 (V): H 8.961 8.961 9.146 -0.185 RESID 262 (E): N 127.615 127.615 124.263 3.352 RESID 262 (E): HA 5.036 5.036 4.578 0.458 RESID 262 (E): C 175.173 175.173 175.089 0.084 RESID 262 (E): CA 54.089 54.089 54.508 -0.419 RESID 262 (E): CB 33.073 33.073 31.289 1.784 RESID 262 (E): H 8.582 8.582 8.540 0.042 RESID 263 (F): N 126.365 126.365 122.558 3.807 RESID 263 (F): HA 4.750 4.750 5.032 -0.282 RESID 263 (F): C 175.608 175.608 176.949 -1.341 RESID 263 (F): CA 58.154 58.154 56.706 1.448 RESID 263 (F): CB 40.900 40.900 40.431 0.469 RESID 263 (F): H 8.881 8.881 8.280 0.601 RESID 264 (E): N 119.130 119.130 118.771 0.359 RESID 264 (E): HA 4.036 4.036 4.265 -0.229 RESID 264 (E): C 177.096 177.096 176.799 0.297 RESID 264 (E): CA 59.798 59.798 57.706 2.092 RESID 264 (E): CB 30.464 30.464 30.599 -0.134 RESID 264 (E): H 8.202 8.202 8.691 -0.489 RESID 265 (E): N 115.771 115.771 117.255 -1.484 RESID 265 (E): HA 4.830 4.830 4.434 0.396 RESID 265 (E): C 176.762 176.762 175.334 1.428 RESID 265 (E): CA 53.861 53.861 55.846 -1.985 RESID 265 (E): CB 31.769 31.769 32.392 -0.623 RESID 265 (E): H 8.793 8.793 7.647 1.146 RESID 266 (V): N 123.818 123.818 124.219 -0.401 RESID 266 (V): HA 3.572 3.572 3.802 -0.230 RESID 266 (V): C 177.096 177.096 176.639 0.457 RESID 266 (V): CA 65.690 65.690 65.519 0.171 RESID 266 (V): CB 31.443 31.443 32.437 -0.994 RESID 266 (V): H 8.857 8.857 8.753 0.104 RESID 267 (E): N 117.919 117.919 118.867 -0.948 RESID 267 (E): HA 3.794 3.794 4.016 -0.222 RESID 267 (E): C 178.326 178.326 177.352 0.974 RESID 267 (E): CA 60.346 60.346 59.086 1.260 RESID 267 (E): CB 28.834 28.834 28.931 -0.097 RESID 267 (E): H 8.935 8.935 8.473 0.462 RESID 268 (A): N 120.068 120.068 123.110 -3.042 RESID 268 (A): HA 3.861 3.861 4.202 -0.341 RESID 268 (A): C 177.249 177.249 178.664 -1.415 RESID 268 (A): CA 54.683 54.683 54.751 -0.068 RESID 268 (A): CB 20.355 20.355 18.631 1.724 RESID 268 (A): H 6.609 6.609 7.656 -1.047 RESID 269 (A): N 119.794 119.794 121.514 -1.720 RESID 269 (A): HA 2.975 2.975 3.704 -0.729 RESID 269 (A): C 179.249 179.249 179.730 -0.481 RESID 269 (A): CA 54.683 54.683 54.777 -0.094 RESID 269 (A): CB 17.746 17.746 18.352 -0.606 RESID 269 (A): H 6.555 6.555 7.518 -0.963 RESID 270 (I): N 116.982 116.982 119.172 -2.190 RESID 270 (I): HA 3.534 3.534 3.660 -0.126 RESID 270 (I): C 178.660 178.660 178.206 0.454 RESID 270 (I): CA 65.507 65.507 65.711 -0.204 RESID 270 (I): CB 37.965 37.965 37.950 0.015 RESID 270 (I): H 8.000 8.000 8.694 -0.694 RESID 271 (K): N 119.794 119.794 119.559 0.235 RESID 271 (K): HA 3.945 3.945 3.905 0.040 RESID 271 (K): C 179.377 179.377 178.710 0.667 RESID 271 (K): CA 59.204 59.204 59.750 -0.546 RESID 271 (K): CB 32.095 32.095 32.040 0.055 RESID 271 (K): H 7.625 7.625 7.449 0.176 RESID 272 (A): N 123.818 123.818 120.873 2.945 RESID 272 (A): HA 2.546 2.546 3.745 -1.199 RESID 272 (A): C 175.121 175.121 179.026 -3.905 RESID 272 (A): CA 54.691 54.691 54.508 0.183 RESID 272 (A): CB 20.028 20.028 18.103 1.925 RESID 272 (A): H 8.074 8.074 7.710 0.364 RESID 273 (H): N 118.193 118.193 119.466 -1.273 RESID 273 (H): HA 3.809 3.809 4.154 -0.345 RESID 273 (H): C 176.839 176.839 177.290 -0.451 RESID 273 (H): CA 60.620 60.620 60.563 0.057 RESID 273 (H): CB 30.464 30.464 30.077 0.387 RESID 273 (H): H 8.235 8.235 8.802 -0.567 RESID 274 (E): N 117.919 117.919 118.950 -1.031 RESID 274 (E): HA 3.688 3.688 3.758 -0.070 RESID 274 (E): C 179.454 179.454 178.699 0.755 RESID 274 (E): CA 59.570 59.570 59.654 -0.084 RESID 274 (E): CB 29.160 29.160 29.415 -0.255 RESID 274 (E): H 8.402 8.402 7.849 0.553 RESID 275 (F): N 120.459 120.459 119.852 0.607 RESID 275 (F): HA 4.306 4.306 4.114 0.192 RESID 275 (F): C 177.249 177.249 177.339 -0.090 RESID 275 (F): CA 60.620 60.620 60.880 -0.260 RESID 275 (F): CB 39.596 39.596 38.954 0.642 RESID 275 (F): H 7.875 7.875 7.555 0.320 RESID 276 (M): N 117.646 117.646 120.105 -2.459 RESID 276 (M): HA 4.149 4.149 3.892 0.257 RESID 276 (M): C 175.429 175.429 177.807 -2.378 RESID 276 (M): CA 55.870 55.870 59.689 -3.819 RESID 276 (M): CB 30.138 30.138 33.240 -3.102 RESID 276 (M): H 7.911 7.911 8.072 -0.161 RESID 277 (I): N 121.052 121.052 116.957 4.095 RESID 277 (I): HA 3.729 3.729 3.637 0.092 RESID 277 (I): C 178.513 178.513 177.851 0.662 RESID 277 (I): CA 64.548 64.548 64.716 -0.168 RESID 277 (I): CB 37.313 37.313 37.125 0.188 RESID 277 (I): H 8.040 8.040 8.445 -0.405 RESID 278 (T): N 114.489 114.489 115.573 -1.084 RESID 278 (T): HA 3.995 3.995 3.821 0.174 RESID 278 (T): C 175.198 175.198 175.579 -0.381 RESID 278 (T): CA 65.324 65.324 66.554 -1.230 RESID 278 (T): CB 69.110 69.110 68.512 0.598 RESID 278 (T): H 7.565 7.565 8.360 -0.795 RESID 279 (E): N 121.005 121.005 118.410 2.595 RESID 279 (E): HA 4.134 4.134 4.017 0.117 RESID 279 (E): C 173.814 173.814 177.663 -3.849 RESID 279 (E): CA 57.651 57.651 58.170 -0.520 RESID 279 (E): CB 29.486 29.486 29.843 -0.357 RESID 279 (E): H 7.920 7.920 7.400 0.520 RESID 280 (S): N 112.567 112.567 113.942 -1.375 RESID 280 (S): HA 4.212 4.212 4.206 0.006 RESID 280 (S): C 177.813 177.813 175.039 2.774 RESID 280 (S): CA 56.480 56.480 59.962 -3.482 RESID 280 (S): CB 65.295 65.295 63.417 1.878 RESID 280 (S): H 7.565 7.565 7.745 -0.180 RESID 281 (Q): N 120.732 120.732 120.391 0.341 RESID 281 (Q): HA 4.212 4.212 4.017 0.195 RESID 281 (Q): C 176.660 176.660 177.032 -0.372 RESID 281 (Q): CA 56.555 56.555 57.702 -1.147 RESID 281 (Q): CB 27.855 27.855 28.977 -1.121 RESID 281 (Q): H 7.522 7.522 7.621 -0.099 RESID 282 (G): N 111.364 111.364 113.810 -2.446 RESID 282 (G): C 173.608 173.608 174.162 -0.554 RESID 282 (G): CA 45.466 45.466 45.062 0.404 RESID 282 (G): H 8.518 8.518 8.697 -0.179 RESID 283 (K): N 118.583 118.583 123.648 -5.065 RESID 283 (K): C 175.480 175.480 175.793 -0.313 RESID 283 (K): CA 55.596 55.596 54.568 1.028 RESID 283 (K): CB 33.755 33.755 33.426 0.329 RESID 283 (K): H 7.599 7.599 7.789 -0.190 RESID 284 (E): N 120.068 120.068 125.164 -5.096 RESID 284 (E): HA 4.323 4.323 4.193 0.130 RESID 284 (E): CA 56.327 56.327 57.723 -1.396 RESID 284 (E): CB 29.486 29.486 28.655 0.831 RESID 284 (E): H 8.374 8.374 8.769 -0.395 RESID 285 (N): N 120.068 120.068 117.857 2.211 RESID 285 (N): HA 4.660 4.660 4.944 -0.284 RESID 285 (N): C 174.596 174.596 174.521 0.075 RESID 285 (N): CA 51.440 51.440 51.364 0.076 RESID 285 (N): CB 41.226 41.226 41.556 -0.330 RESID 285 (N): H 7.949 7.949 8.273 -0.324 RESID 286 (M): N 119.130 119.130 121.089 -1.959 RESID 286 (M): HA 4.398 4.398 4.360 0.038 RESID 286 (M): C 173.429 173.429 175.471 -2.042 RESID 286 (M): CA 56.236 56.236 56.992 -0.756 RESID 286 (M): CB 33.725 33.725 32.719 1.006 RESID 286 (M): H 8.199 8.199 8.469 -0.270 RESID 287 (K): N 119.130 119.130 125.214 -6.084 RESID 287 (K): HA 4.444 4.444 4.333 0.111 RESID 287 (K): C 174.070 174.070 173.539 0.531 RESID 287 (K): CA 54.500 54.500 54.144 0.356 RESID 287 (K): CB 36.660 36.660 36.512 0.148 RESID 287 (K): H 7.693 7.693 7.601 0.092 RESID 288 (A): N 117.646 117.646 121.312 -3.666 RESID 288 (A): HA 5.800 5.800 5.691 0.109 RESID 288 (A): C 176.147 176.147 175.545 0.602 RESID 288 (A): CA 50.527 50.527 50.852 -0.326 RESID 288 (A): CB 24.268 24.268 22.798 1.470 RESID 288 (A): H 8.194 8.194 7.989 0.205 RESID 289 (V): N 116.982 116.982 119.744 -2.762 RESID 289 (V): HA 4.600 4.600 4.609 -0.009 RESID 289 (V): C 173.634 173.634 174.786 -1.152 RESID 289 (V): CA 59.935 59.935 60.368 -0.433 RESID 289 (V): CB 35.682 35.682 35.761 -0.079 RESID 289 (V): H 9.084 9.084 9.107 -0.023 RESID 290 (L): N 127.295 127.295 124.622 2.673 RESID 290 (L): HA 4.400 4.400 4.328 0.072 RESID 290 (L): C 176.403 176.403 175.942 0.461 RESID 290 (L): CA 54.363 54.363 54.574 -0.211 RESID 290 (L): CB 41.552 41.552 42.458 -0.906 RESID 290 (L): H 7.734 7.734 8.332 -0.598 RESID 291 (I): N 126.084 126.084 121.462 4.622 RESID 291 (I): HA 3.810 3.810 4.327 -0.517 RESID 291 (I): C 176.711 176.711 176.510 0.201 RESID 291 (I): CA 62.219 62.219 59.509 2.710 RESID 291 (I): CB 37.639 37.639 37.064 0.575 RESID 291 (I): H 8.189 8.189 8.697 -0.508 RESID 292 (G): N 115.427 115.427 116.009 -0.582 RESID 292 (G): C 173.751 173.751 173.880 -0.129 RESID 292 (G): CA 45.199 45.199 45.138 0.061 RESID 292 (G): H 8.358 8.358 8.547 -0.189 RESID 293 (M): N 119.521 119.521 122.755 -3.234 RESID 293 (M): C 175.814 175.814 175.629 0.185 RESID 293 (M): CA 55.231 55.231 55.378 -0.147 RESID 293 (M): CB 33.114 33.114 34.237 -1.123 RESID 293 (M): H 8.286 8.286 8.145 0.141 RESID 294 (K): CA 54.135 54.135 53.614 0.521 RESID 294 (K): CB 32.313 32.313 33.009 -0.696 RESID 294 (K): H 8.297 8.297 8.254 0.043 N HA C CA CB H RESID 182 (P): ----- 0.003 -0.689 -1.183 -0.092 ----- RESID 183 (S): 4.058 -0.024 -1.590 -0.997 0.204 -0.410 RESID 184 (K): -8.260 -0.627 2.377 0.505 0.018 -0.599 RESID 185 (M): 2.967 0.100 -0.885 1.028 -0.117 0.617 RESID 186 (L): 1.728 -0.668 0.162 0.124 -0.237 0.872 RESID 187 (L): 3.987 -0.801 -0.556 1.095 -1.822 0.159 RESID 188 (V): 8.200 -0.223 -1.143 -0.218 -1.415 0.707 RESID 189 (Y): 4.609 -0.353 -3.784 2.160 -0.849 -0.401 RESID 190 (D): -1.507 -0.084 0.399 -0.109 -1.191 0.076 RESID 191 (L): -0.914 -1.019 0.551 1.861 -0.018 0.099 RESID 192 (Y): -10.439 -0.129 -0.401 -1.725 -2.396 -0.281 RESID 193 (L): 0.379 0.030 1.816 0.275 0.164 -0.743 RESID 194 (S): -2.638 0.207 ----- -1.452 0.337 0.183 RESID 195 (P): ----- 0.153 -1.547 -0.645 -0.122 ----- RESID 196 (K): 0.664 -0.022 0.083 -0.871 -0.099 -0.260 RESID 197 (L): -0.109 -0.038 -0.636 -2.157 -1.156 -0.118 RESID 198 (W): 1.614 0.008 1.716 1.156 -0.340 -0.070 RESID 199 (A): -1.136 0.715 -1.416 0.427 0.219 0.855 RESID 200 (L): -0.559 0.102 0.638 0.242 -0.693 0.287 RESID 201 (A): 0.251 0.008 1.883 -0.389 1.017 -0.201 RESID 202 (T): -6.684 -0.148 ----- 0.508 -1.239 -0.660 RESID 206 (N): ----- -0.240 ----- -0.157 -0.308 ----- RESID 207 (G): ----- ----- -0.462 -0.337 ----- ----- RESID 208 (R): -5.979 ----- -1.150 -2.405 2.185 0.565 RESID 209 (V): 1.151 -0.010 -1.220 -1.191 -0.862 -0.746 RESID 210 (Q): 2.169 -0.057 -0.858 0.209 -0.326 0.127 RESID 211 (E): -0.159 ----- -1.327 -0.095 5.342 0.023 RESID 212 (K): -0.297 -0.105 -0.162 0.077 0.122 0.141 RESID 213 (V): 2.386 -0.284 -0.285 0.315 -0.480 -0.031 RESID 214 (M): -1.317 -0.331 -1.431 1.842 -2.655 0.604 RESID 215 (E): -1.033 -0.290 -0.382 0.295 -0.430 0.574 RESID 216 (H): -0.762 -0.031 -0.325 0.991 0.275 0.414 RESID 217 (L): -0.869 0.381 ----- 0.791 0.076 -0.023 RESID 218 (L): 2.946 0.067 -0.964 2.309 -2.212 1.242 RESID 219 (K): -5.445 -0.002 0.108 -1.018 -0.040 0.298 RESID 220 (L): 0.063 0.154 0.380 -0.378 0.398 0.999 RESID 221 (F): -2.528 0.616 0.884 4.419 1.061 0.259 RESID 222 (G): 1.743 ----- -0.542 0.187 ----- 1.058 RESID 223 (T): -5.766 -0.397 -0.397 -1.318 -0.589 -0.466 RESID 224 (F): 0.595 -0.572 0.610 3.774 -0.504 0.808 RESID 225 (G): -3.732 ----- -3.881 0.140 ----- 0.164 RESID 226 (V): -2.724 -0.122 1.583 1.939 0.931 0.346 RESID 227 (I): 4.121 -0.520 -9.903 0.345 0.272 0.323 RESID 228 (S): -0.598 -0.069 1.907 -0.756 0.778 -0.314 RESID 229 (S): -1.865 0.645 -0.223 -1.133 -1.082 0.190 RESID 230 (V): -2.904 0.124 -2.577 -0.548 1.475 -0.332 RESID 231 (R): -3.332 0.514 -0.604 -0.478 3.744 -0.919 RESID 232 (I): 2.104 0.096 0.373 -1.647 -0.864 0.081 RESID 233 (L): 5.074 -0.155 -0.808 -0.195 -1.196 0.887 RESID 234 (K): -1.822 0.023 ----- -0.565 0.717 -0.228 RESID 235 (P): ----- -0.256 -0.726 -0.094 0.878 ----- RESID 236 (G): 2.388 ----- -0.155 -0.106 ----- -0.089 RESID 237 (R): -0.804 -0.390 0.523 0.889 -1.315 -0.629 RESID 238 (E): 1.457 -0.453 1.657 0.943 -1.728 0.207 RESID 239 (L): 0.368 -0.153 ----- 0.641 -0.334 0.251 RESID 240 (P): ----- -0.340 ----- 3.338 2.854 ----- RESID 241 (P): ----- ----- -0.547 -0.798 0.011 ----- RESID 242 (D): -1.650 -0.130 ----- -0.686 -1.500 0.135 RESID 243 (I): 2.195 -0.147 0.378 -1.070 -0.385 -0.209 RESID 244 (R): 0.306 -0.229 0.042 -0.027 -0.842 -0.237 RESID 245 (R): -0.639 ----- ----- 0.881 ----- 0.096 RESID 246 (I): -4.614 0.342 0.655 -0.019 -0.042 -0.110 RESID 247 (S): 1.776 1.439 -0.880 0.374 -0.139 0.030 RESID 248 (S): 0.119 -0.076 0.237 0.234 -0.470 -0.087 RESID 249 (R): -0.814 0.098 -0.542 -0.420 -0.477 -0.245 RESID 250 (Y): 1.830 -0.044 ----- 2.676 1.806 0.390 RESID 251 (S): ----- -0.321 0.753 0.761 -0.507 ----- RESID 252 (Q): -3.467 -0.181 1.941 2.737 -3.044 0.330 RESID 253 (V): -2.811 -0.395 -0.001 2.038 -0.512 -0.949 RESID 254 (G): 5.725 ----- 0.812 -1.462 ----- 0.933 RESID 255 (T): -3.808 0.071 4.372 0.867 0.158 -0.032 RESID 256 (Q): -2.014 0.129 0.205 -1.357 1.829 -0.269 RESID 257 (E): -1.365 0.220 0.664 1.664 -3.037 0.431 RESID 258 (C): -2.516 -0.446 -1.817 0.527 0.215 0.208 RESID 259 (A): -4.418 0.622 0.364 -0.929 0.922 0.913 RESID 260 (I): -4.751 0.330 1.036 -0.828 -0.112 -0.101 RESID 261 (V): 7.556 -0.857 -1.864 2.306 0.106 -0.185 RESID 262 (E): 3.352 0.458 0.084 -0.419 1.784 0.042 RESID 263 (F): 3.807 -0.282 -1.341 1.448 0.469 0.601 RESID 264 (E): 0.359 -0.229 0.297 2.092 -0.134 -0.489 RESID 265 (E): -1.484 0.396 1.428 -1.985 -0.623 1.146 RESID 266 (V): -0.401 -0.230 0.457 0.171 -0.994 0.104 RESID 267 (E): -0.948 -0.222 0.974 1.260 -0.097 0.462 RESID 268 (A): -3.042 -0.341 -1.415 -0.068 1.724 -1.047 RESID 269 (A): -1.720 -0.729 -0.481 -0.094 -0.606 -0.963 RESID 270 (I): -2.190 -0.126 0.454 -0.204 0.015 -0.694 RESID 271 (K): 0.235 0.040 0.667 -0.546 0.055 0.176 RESID 272 (A): 2.945 -1.199 -3.905 0.183 1.925 0.364 RESID 273 (H): -1.273 -0.345 -0.451 0.057 0.387 -0.567 RESID 274 (E): -1.031 -0.070 0.755 -0.084 -0.255 0.553 RESID 275 (F): 0.607 0.192 -0.090 -0.260 0.642 0.320 RESID 276 (M): -2.459 0.257 -2.378 -3.819 -3.102 -0.161 RESID 277 (I): 4.095 0.092 0.662 -0.168 0.188 -0.405 RESID 278 (T): -1.084 0.174 -0.381 -1.230 0.598 -0.795 RESID 279 (E): 2.595 0.117 -3.849 -0.520 -0.357 0.520 RESID 280 (S): -1.375 0.006 2.774 -3.482 1.878 -0.180 RESID 281 (Q): 0.341 0.195 -0.372 -1.147 -1.121 -0.099 RESID 282 (G): -2.446 ----- -0.554 0.404 ----- -0.179 RESID 283 (K): -5.065 ----- -0.313 1.028 0.329 -0.190 RESID 284 (E): -5.096 0.130 ----- -1.396 0.831 -0.395 RESID 285 (N): 2.211 -0.284 0.075 0.076 -0.330 -0.324 RESID 286 (M): -1.959 0.038 -2.042 -0.756 1.006 -0.270 RESID 287 (K): -6.084 0.111 0.531 0.356 0.148 0.092 RESID 288 (A): -3.666 0.109 0.602 -0.326 1.470 0.205 RESID 289 (V): -2.762 -0.009 -1.152 -0.433 -0.079 -0.023 RESID 290 (L): 2.673 0.072 0.461 -0.211 -0.906 -0.598 RESID 291 (I): 4.622 -0.517 0.201 2.710 0.575 -0.508 RESID 292 (G): -0.582 ----- -0.129 0.061 ----- -0.189 RESID 293 (M): -3.234 ----- 0.185 -0.147 -1.123 0.141 RESID 294 (K): ----- ----- ----- 0.521 -0.696 0.043 DATA CS_STAT_INFO N RMS: 3.248 ppm Count: 102 Average Difference: 0.510 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 109 Average Difference: 0.030 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.680 ppm Count: 98 Average Difference: 0.263 +/- 1.668 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 111 Average Difference: -0.110 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 103 Average Difference: 0.059 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 103 Average Difference: -0.037 +/- 0.492 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 123.999 -0.181 RESID 181 (L): HA 4.556 4.556 4.586 -0.030 RESID 181 (L): CA 54.450 54.450 53.661 0.789 RESID 181 (L): CB 41.878 41.878 42.616 -0.738 RESID 181 (L): H 8.061 8.061 7.981 0.080 RESID 182 (P): HA 4.314 4.314 4.422 -0.108 RESID 182 (P): C 175.737 175.737 176.212 -0.475 RESID 182 (P): CA 63.022 63.022 63.872 -0.850 RESID 182 (P): CB 32.040 32.040 32.341 -0.301 RESID 183 (S): N 115.771 115.771 113.613 2.158 RESID 183 (S): HA 4.518 4.518 4.576 -0.058 RESID 183 (S): C 171.762 171.762 172.729 -0.967 RESID 183 (S): CA 57.560 57.560 58.049 -0.489 RESID 183 (S): CB 65.372 65.372 65.561 -0.189 RESID 183 (S): H 7.681 7.681 7.664 0.017 RESID 184 (K): N 115.030 115.030 121.929 -6.899 RESID 184 (K): HA 4.245 4.245 4.458 -0.213 RESID 184 (K): C 177.540 177.540 174.794 2.746 RESID 184 (K): CA 56.158 56.158 57.025 -0.867 RESID 184 (K): CB 32.747 32.747 33.069 -0.322 RESID 184 (K): H 7.898 7.898 8.568 -0.670 RESID 185 (M): N 120.834 120.834 118.161 2.673 RESID 185 (M): HA 5.000 5.000 4.978 0.022 RESID 185 (M): C 172.762 172.762 173.551 -0.789 RESID 185 (M): CA 55.185 55.185 54.187 0.998 RESID 185 (M): CB 36.008 36.008 36.461 -0.453 RESID 185 (M): H 8.481 8.481 8.234 0.247 RESID 186 (L): N 124.482 124.482 123.163 1.319 RESID 186 (L): HA 4.770 4.770 5.428 -0.658 RESID 186 (L): C 174.660 174.660 174.646 0.014 RESID 186 (L): CA 53.267 53.267 53.164 0.103 RESID 186 (L): CB 45.792 45.792 45.935 -0.143 RESID 186 (L): H 8.988 8.988 9.055 -0.067 RESID 187 (L): N 127.927 127.927 123.595 4.332 RESID 187 (L): HA 4.900 4.900 5.765 -0.865 RESID 187 (L): C 174.660 174.660 175.765 -1.105 RESID 187 (L): CA 53.952 53.952 52.953 0.999 RESID 187 (L): CB 42.857 42.857 44.054 -1.197 RESID 187 (L): H 8.913 8.913 9.326 -0.413 RESID 188 (V): N 127.959 127.959 115.373 12.586 RESID 188 (V): HA 5.089 5.089 5.497 -0.408 RESID 188 (V): C 174.814 174.814 175.726 -0.912 RESID 188 (V): CA 60.750 60.750 59.319 1.431 RESID 188 (V): CB 33.073 33.073 34.844 -1.772 RESID 188 (V): H 9.606 9.606 8.914 0.692 RESID 189 (Y): N 123.271 123.271 114.083 9.188 RESID 189 (Y): HA 5.052 5.052 5.541 -0.489 RESID 189 (Y): C 172.609 172.609 174.316 -1.707 RESID 189 (Y): CA 55.825 55.825 56.219 -0.394 RESID 189 (Y): CB 38.943 38.943 40.161 -1.218 RESID 189 (Y): H 9.002 9.002 8.190 0.812 RESID 190 (D): N 120.068 120.068 119.918 0.150 RESID 190 (D): HA 4.382 4.382 4.295 0.087 RESID 190 (D): C 176.790 176.790 174.681 2.109 RESID 190 (D): CA 55.733 55.733 55.519 0.214 RESID 190 (D): CB 38.617 38.617 39.962 -1.345 RESID 190 (D): H 9.198 9.198 8.753 0.445 RESID 191 (L): N 113.315 113.315 113.811 -0.496 RESID 191 (L): HA 3.521 3.521 4.440 -0.919 RESID 191 (L): C 178.121 178.121 178.674 -0.553 RESID 191 (L): CA 58.199 58.199 56.834 1.365 RESID 191 (L): CB 41.878 41.878 40.968 0.910 RESID 191 (L): H 8.081 8.081 7.970 0.111 RESID 192 (Y): N 110.419 110.419 119.270 -8.851 RESID 192 (Y): HA 4.270 4.270 4.427 -0.157 RESID 192 (Y): C 175.506 175.506 175.688 -0.182 RESID 192 (Y): CA 58.291 58.291 59.141 -0.850 RESID 192 (Y): CB 36.008 36.008 37.812 -1.804 RESID 192 (Y): H 7.736 7.736 7.959 -0.223 RESID 193 (L): N 118.193 118.193 118.748 -0.555 RESID 193 (L): HA 4.224 4.224 3.771 0.453 RESID 193 (L): C 177.967 177.967 175.853 2.114 RESID 193 (L): CA 54.865 54.865 54.253 0.612 RESID 193 (L): CB 41.226 41.226 41.329 -0.103 RESID 193 (L): H 7.306 7.306 7.849 -0.543 RESID 194 (S): N 113.458 113.458 117.033 -3.575 RESID 194 (S): HA 4.900 4.900 4.639 0.261 RESID 194 (S): CA 55.011 55.011 57.115 -2.104 RESID 194 (S): CB 64.197 64.197 63.434 0.762 RESID 194 (S): H 7.501 7.501 7.346 0.155 RESID 195 (P): HA 4.195 4.195 4.016 0.179 RESID 195 (P): C 175.762 175.762 178.123 -2.361 RESID 195 (P): CA 64.441 64.441 65.612 -1.171 RESID 195 (P): CB 31.769 31.769 31.974 -0.205 RESID 196 (K): N 115.802 115.802 115.685 0.117 RESID 196 (K): HA 4.045 4.045 4.140 -0.095 RESID 196 (K): C 177.513 177.513 177.683 -0.170 RESID 196 (K): CA 57.575 57.575 58.553 -0.978 RESID 196 (K): CB 32.095 32.095 32.104 -0.009 RESID 196 (K): H 7.687 7.687 8.171 -0.484 RESID 197 (L): N 117.646 117.646 119.891 -2.245 RESID 197 (L): HA 4.130 4.130 4.360 -0.230 RESID 197 (L): C 177.865 177.865 177.560 0.305 RESID 197 (L): CA 55.596 55.596 56.993 -1.397 RESID 197 (L): CB 41.552 41.552 43.055 -1.503 RESID 197 (L): H 7.414 7.414 7.720 -0.306 RESID 198 (W): N 119.794 119.794 117.742 2.052 RESID 198 (W): HA 4.474 4.474 4.649 -0.175 RESID 198 (W): C 177.813 177.813 176.206 1.607 RESID 198 (W): CA 59.204 59.204 58.678 0.526 RESID 198 (W): CB 28.834 28.834 29.289 -0.455 RESID 198 (W): H 7.758 7.758 8.381 -0.623 RESID 199 (A): N 120.459 120.459 121.905 -1.446 RESID 199 (A): HA 3.924 3.924 3.197 0.727 RESID 199 (A): C 177.201 177.201 178.741 -1.540 RESID 199 (A): CA 53.587 53.587 53.202 0.385 RESID 199 (A): CB 18.072 18.072 18.043 0.029 RESID 199 (A): H 7.777 7.777 6.816 0.961 RESID 200 (L): N 117.255 117.255 118.545 -1.290 RESID 200 (L): HA 4.151 4.151 3.992 0.159 RESID 200 (L): C 176.813 176.813 176.322 0.491 RESID 200 (L): CA 55.322 55.322 55.268 0.054 RESID 200 (L): CB 41.878 41.878 42.309 -0.431 RESID 200 (L): H 7.697 7.697 7.588 0.109 RESID 201 (A): N 121.005 121.005 119.726 1.279 RESID 201 (A): HA 4.052 4.052 4.044 0.008 RESID 201 (A): C 178.326 178.326 177.092 1.234 RESID 201 (A): CA 52.491 52.491 52.713 -0.222 RESID 201 (A): CB 19.050 19.050 18.117 0.933 RESID 201 (A): H 7.540 7.540 7.480 0.060 RESID 202 (T): N 113.505 113.505 119.576 -6.071 RESID 202 (T): HA 4.387 4.387 4.380 0.007 RESID 202 (T): CA 60.118 60.118 60.458 -0.340 RESID 202 (T): CB 69.218 69.218 69.085 0.133 RESID 202 (T): H 7.554 7.554 8.137 -0.583 RESID 206 (N): HA 4.760 4.760 4.724 0.036 RESID 206 (N): CA 52.530 52.530 53.931 -1.401 RESID 206 (N): CB 41.380 41.380 39.705 1.675 RESID 207 (G): C 173.788 173.788 174.312 -0.524 RESID 207 (G): CA 45.097 45.097 45.441 -0.344 RESID 208 (R): N 120.021 120.021 119.338 0.683 RESID 208 (R): C 176.737 176.737 177.520 -0.783 RESID 208 (R): CA 54.980 54.980 57.448 -2.468 RESID 208 (R): CB 33.065 33.065 30.344 2.721 RESID 208 (R): H 8.282 8.282 7.871 0.411 RESID 209 (V): N 120.068 120.068 120.217 -0.149 RESID 209 (V): HA 3.751 3.751 3.673 0.078 RESID 209 (V): C 176.839 176.839 177.786 -0.947 RESID 209 (V): CA 65.005 65.005 66.344 -1.339 RESID 209 (V): CB 30.138 30.138 31.250 -1.112 RESID 209 (V): H 8.003 8.003 8.435 -0.432 RESID 210 (Q): N 121.364 121.364 118.229 3.135 RESID 210 (Q): HA 3.990 3.990 3.912 0.078 RESID 210 (Q): C 177.608 177.608 178.199 -0.591 RESID 210 (Q): CA 59.707 59.707 59.027 0.680 RESID 210 (Q): CB 27.855 27.855 27.879 -0.024 RESID 210 (Q): H 8.416 8.416 8.709 -0.293 RESID 211 (E): N 119.489 119.489 120.137 -0.648 RESID 211 (E): C 177.788 177.788 178.983 -1.195 RESID 211 (E): CA 59.387 59.387 58.784 0.603 RESID 211 (E): CB 34.930 34.930 29.512 5.418 RESID 211 (E): H 8.258 8.258 8.155 0.103 RESID 212 (K): N 118.864 118.864 120.361 -1.497 RESID 212 (K): HA 3.934 3.934 4.120 -0.186 RESID 212 (K): C 179.249 179.249 178.812 0.437 RESID 212 (K): CA 59.296 59.296 59.343 -0.047 RESID 212 (K): CB 32.421 32.421 32.413 0.008 RESID 212 (K): H 7.765 7.765 7.661 0.104 RESID 213 (V): N 121.662 121.662 119.613 2.049 RESID 213 (V): HA 3.505 3.505 3.771 -0.266 RESID 213 (V): C 177.634 177.634 177.331 0.303 RESID 213 (V): CA 66.905 66.905 66.056 0.848 RESID 213 (V): CB 31.443 31.443 31.979 -0.536 RESID 213 (V): H 8.085 8.085 8.242 -0.157 RESID 214 (M): N 117.927 117.927 117.984 -0.057 RESID 214 (M): HA 3.676 3.676 4.073 -0.397 RESID 214 (M): C 176.813 176.813 178.492 -1.679 RESID 214 (M): CA 61.112 61.112 59.013 2.099 RESID 214 (M): CB 29.812 29.812 31.940 -2.128 RESID 214 (M): H 8.297 8.297 7.758 0.539 RESID 215 (E): N 117.912 117.912 119.803 -1.891 RESID 215 (E): HA 3.674 3.674 3.965 -0.291 RESID 215 (E): C 178.224 178.224 178.710 -0.486 RESID 215 (E): CA 59.707 59.707 59.549 0.158 RESID 215 (E): CB 29.160 29.160 29.614 -0.454 RESID 215 (E): H 8.405 8.405 7.960 0.445 RESID 216 (H): N 118.381 118.381 118.712 -0.331 RESID 216 (H): HA 4.234 4.234 4.378 -0.144 RESID 216 (H): C 177.506 177.506 177.645 -0.139 RESID 216 (H): CA 60.031 60.031 59.165 0.866 RESID 216 (H): CB 30.464 30.464 30.069 0.395 RESID 216 (H): H 7.967 7.967 7.766 0.201 RESID 217 (L): N 117.209 117.209 120.673 -3.464 RESID 217 (L): HA 3.890 3.890 4.074 -0.184 RESID 217 (L): CA 57.895 57.895 56.953 0.942 RESID 217 (L): CB 41.552 41.552 41.583 -0.031 RESID 217 (L): H 8.273 8.273 8.162 0.111 RESID 218 (L): N 122.302 122.302 120.769 1.533 RESID 218 (L): HA 4.009 4.009 3.784 0.225 RESID 218 (L): C 177.096 177.096 178.342 -1.246 RESID 218 (L): CA 60.750 60.750 59.184 1.567 RESID 218 (L): CB 39.269 39.269 41.767 -2.498 RESID 218 (L): H 9.017 9.017 7.914 1.103 RESID 219 (K): N 112.614 112.614 118.841 -6.227 RESID 219 (K): HA 3.858 3.858 3.900 -0.042 RESID 219 (K): C 179.121 179.121 179.343 -0.222 RESID 219 (K): CA 58.573 58.573 59.767 -1.194 RESID 219 (K): CB 32.095 32.095 32.133 -0.038 RESID 219 (K): H 7.581 7.581 7.392 0.189 RESID 220 (L): N 120.068 120.068 121.074 -1.006 RESID 220 (L): HA 3.812 3.812 3.873 -0.061 RESID 220 (L): C 178.711 178.711 178.769 -0.058 RESID 220 (L): CA 57.423 57.423 57.701 -0.278 RESID 220 (L): CB 42.531 42.531 42.203 0.328 RESID 220 (L): H 8.175 8.175 7.341 0.834 RESID 221 (F): N 112.614 112.614 118.030 -5.416 RESID 221 (F): HA 4.880 4.880 3.988 0.892 RESID 221 (F): C 177.788 177.788 177.732 0.056 RESID 221 (F): CA 61.077 61.077 59.116 1.961 RESID 221 (F): CB 38.291 38.291 39.011 -0.720 RESID 221 (F): H 8.298 8.298 8.420 -0.122 RESID 222 (G): N 109.176 109.176 105.908 3.268 RESID 222 (G): C 174.890 174.890 175.318 -0.428 RESID 222 (G): CA 46.118 46.118 46.327 -0.209 RESID 222 (G): H 8.115 8.115 8.434 -0.319 RESID 223 (T): N 111.083 111.083 114.925 -3.842 RESID 223 (T): HA 3.722 3.722 3.911 -0.189 RESID 223 (T): C 175.378 175.378 175.599 -0.221 RESID 223 (T): CA 63.863 63.863 64.496 -0.633 RESID 223 (T): CB 68.684 68.684 68.734 -0.050 RESID 223 (T): H 6.838 6.838 7.554 -0.716 RESID 224 (F): N 118.193 118.193 116.642 1.551 RESID 224 (F): HA 4.208 4.208 4.857 -0.649 RESID 224 (F): C 175.198 175.198 174.529 0.669 RESID 224 (F): CA 60.026 60.026 54.980 5.045 RESID 224 (F): CB 39.269 39.269 39.067 0.202 RESID 224 (F): H 7.551 7.551 6.521 1.030 RESID 225 (G): N 104.176 104.176 107.034 -2.858 RESID 225 (G): C 170.167 170.167 173.737 -3.570 RESID 225 (G): CA 44.487 44.487 45.238 -0.751 RESID 225 (G): H 7.402 7.402 7.193 0.209 RESID 226 (V): N 116.708 116.708 119.411 -2.703 RESID 226 (V): HA 3.904 3.904 4.130 -0.226 RESID 226 (V): C 177.044 177.044 175.158 1.886 RESID 226 (V): CA 64.045 64.045 62.474 1.571 RESID 226 (V): CB 32.421 32.421 32.483 -0.062 RESID 226 (V): H 8.049 8.049 8.116 -0.067 RESID 227 (I): N 131.052 131.052 121.959 9.093 RESID 227 (I): HA 4.026 4.026 4.461 -0.435 RESID 227 (I): C 166.403 166.403 175.391 -8.988 RESID 227 (I): CA 60.848 60.848 60.565 0.283 RESID 227 (I): CB 39.596 39.596 38.569 1.027 RESID 227 (I): H 8.704 8.704 8.168 0.536 RESID 228 (S): N 122.302 122.302 121.558 0.744 RESID 228 (S): HA 4.400 4.400 4.441 -0.041 RESID 228 (S): C 176.147 176.147 174.748 1.399 RESID 228 (S): CA 59.492 59.492 60.157 -0.665 RESID 228 (S): CB 64.649 64.649 64.310 0.339 RESID 228 (S): H 8.995 8.995 8.953 0.042 RESID 229 (S): N 112.301 112.301 112.141 0.160 RESID 229 (S): HA 5.201 5.201 4.563 0.638 RESID 229 (S): C 171.891 171.891 171.925 -0.034 RESID 229 (S): CA 57.651 57.651 58.498 -0.848 RESID 229 (S): CB 65.159 65.159 64.567 0.592 RESID 229 (S): H 7.565 7.565 7.576 -0.011 RESID 230 (V): N 120.457 120.457 124.803 -4.346 RESID 230 (V): HA 4.950 4.950 4.959 -0.009 RESID 230 (V): C 172.891 172.891 175.159 -2.268 RESID 230 (V): CA 60.848 60.848 61.147 -0.299 RESID 230 (V): CB 35.030 35.030 33.651 1.379 RESID 230 (V): H 8.145 8.145 8.562 -0.417 RESID 231 (R): N 124.802 124.802 127.763 -2.961 RESID 231 (R): HA 5.161 5.161 4.651 0.510 RESID 231 (R): C 174.634 174.634 174.487 0.147 RESID 231 (R): CA 54.317 54.317 54.712 -0.395 RESID 231 (R): CB 34.704 34.704 30.982 3.722 RESID 231 (R): H 8.307 8.307 9.276 -0.969 RESID 232 (I): N 124.177 124.177 125.871 -1.694 RESID 232 (I): HA 4.720 4.720 4.194 0.526 RESID 232 (I): C 175.403 175.403 174.643 0.760 RESID 232 (I): CA 58.216 58.216 60.500 -2.284 RESID 232 (I): CB 37.965 37.965 39.800 -1.835 RESID 232 (I): H 8.624 8.624 8.575 0.049 RESID 233 (L): N 130.150 130.150 128.152 1.998 RESID 233 (L): HA 4.730 4.730 4.921 -0.191 RESID 233 (L): C 175.096 175.096 175.165 -0.069 RESID 233 (L): CA 53.404 53.404 53.626 -0.222 RESID 233 (L): CB 42.205 42.205 44.249 -2.044 RESID 233 (L): H 9.283 9.283 8.849 0.434 RESID 234 (K): N 123.239 123.239 121.150 2.089 RESID 234 (K): HA 4.639 4.639 4.684 -0.045 RESID 234 (K): CA 53.404 53.404 53.005 0.399 RESID 234 (K): CB 33.399 33.399 31.384 2.015 RESID 234 (K): H 8.420 8.420 8.481 -0.061 RESID 235 (P): HA 3.893 3.893 4.234 -0.341 RESID 235 (P): C 177.019 177.019 177.581 -0.562 RESID 235 (P): CA 63.550 63.550 63.835 -0.285 RESID 235 (P): CB 32.747 32.747 31.754 0.993 RESID 236 (G): N 110.426 110.426 107.643 2.783 RESID 236 (G): C 174.112 174.112 174.125 -0.013 RESID 236 (G): CA 45.466 45.466 45.765 -0.299 RESID 236 (G): H 8.623 8.623 8.751 -0.128 RESID 237 (R): N 118.583 118.583 118.315 0.268 RESID 237 (R): HA 4.113 4.113 4.530 -0.417 RESID 237 (R): C 176.096 176.096 175.161 0.935 RESID 237 (R): CA 56.820 56.820 53.933 2.887 RESID 237 (R): CB 31.116 31.116 32.110 -0.994 RESID 237 (R): H 7.355 7.355 7.378 -0.023 RESID 238 (E): N 122.334 122.334 122.352 -0.018 RESID 238 (E): HA 4.059 4.059 4.104 -0.045 RESID 238 (E): C 176.455 176.455 175.968 0.487 RESID 238 (E): CA 57.012 57.012 57.138 -0.126 RESID 238 (E): CB 29.812 29.812 29.149 0.663 RESID 238 (E): H 8.593 8.593 8.475 0.118 RESID 239 (L): N 126.357 126.357 128.719 -2.362 RESID 239 (L): HA 4.650 4.650 4.705 -0.055 RESID 239 (L): CA 52.125 52.125 51.163 0.962 RESID 239 (L): CB 43.183 43.183 43.076 0.107 RESID 239 (L): H 8.577 8.577 7.817 0.760 RESID 240 (P): HA 4.261 4.261 4.706 -0.445 RESID 240 (P): CA 65.000 65.000 61.585 3.415 RESID 240 (P): CB 34.052 34.052 31.810 2.242 RESID 241 (P): C 178.352 178.352 178.453 -0.101 RESID 241 (P): CA 65.470 65.470 65.682 -0.212 RESID 241 (P): CB 31.830 31.830 31.655 0.175 RESID 242 (D): N 115.107 115.107 116.588 -1.481 RESID 242 (D): HA 4.286 4.286 4.368 -0.082 RESID 242 (D): CA 56.555 56.555 57.489 -0.934 RESID 242 (D): CB 39.269 39.269 40.366 -1.097 RESID 242 (D): H 8.947 8.947 8.691 0.256 RESID 243 (I): N 117.646 117.646 114.822 2.824 RESID 243 (I): HA 4.036 4.036 4.157 -0.121 RESID 243 (I): C 177.737 177.737 177.190 0.547 RESID 243 (I): CA 60.437 60.437 61.278 -0.841 RESID 243 (I): CB 36.660 36.660 37.094 -0.434 RESID 243 (I): H 7.340 7.340 7.848 -0.508 RESID 244 (R): N 122.334 122.334 121.777 0.557 RESID 244 (R): HA 3.808 3.808 3.921 -0.113 RESID 244 (R): C 178.608 178.608 178.754 -0.146 RESID 244 (R): CA 59.752 59.752 60.303 -0.551 RESID 244 (R): CB 29.486 29.486 30.069 -0.583 RESID 244 (R): H 8.208 8.208 8.478 -0.270 RESID 245 (R): N 115.739 115.739 116.552 -0.813 RESID 245 (R): CA 58.885 58.885 58.607 0.278 RESID 245 (R): H 7.732 7.732 7.566 0.166 RESID 246 (I): N 113.896 113.896 117.901 -4.005 RESID 246 (I): HA 4.330 4.330 3.830 0.500 RESID 246 (I): C 177.557 177.557 176.742 0.815 RESID 246 (I): CA 62.858 62.858 63.359 -0.501 RESID 246 (I): CB 38.617 38.617 38.481 0.136 RESID 246 (I): H 7.475 7.475 7.460 0.015 RESID 247 (S): N 116.318 116.318 114.767 1.551 RESID 247 (S): HA 4.166 4.166 2.629 1.537 RESID 247 (S): C 175.173 175.173 175.708 -0.535 RESID 247 (S): CA 61.305 61.305 60.861 0.444 RESID 247 (S): CB 62.915 62.915 62.890 0.025 RESID 247 (S): H 7.880 7.880 7.918 -0.038 RESID 248 (S): N 115.771 115.771 113.475 2.296 RESID 248 (S): HA 4.115 4.115 4.240 -0.125 RESID 248 (S): C 174.839 174.839 175.627 -0.788 RESID 248 (S): CA 60.666 60.666 59.615 1.051 RESID 248 (S): CB 62.702 62.702 63.105 -0.403 RESID 248 (S): H 7.752 7.752 7.700 0.052 RESID 249 (R): N 119.130 119.130 120.282 -1.152 RESID 249 (R): HA 4.350 4.350 4.273 0.077 RESID 249 (R): C 175.275 175.275 177.723 -2.448 RESID 249 (R): CA 56.464 56.464 56.443 0.021 RESID 249 (R): CB 30.764 30.764 30.979 -0.215 RESID 249 (R): H 7.372 7.372 7.031 0.341 RESID 250 (Y): N 119.130 119.130 118.843 0.287 RESID 250 (Y): HA 4.620 4.620 4.801 -0.181 RESID 250 (Y): CA 56.647 56.647 53.604 3.043 RESID 250 (Y): CB 37.965 37.965 35.789 2.176 RESID 250 (Y): H 7.530 7.530 7.227 0.303 RESID 251 (S): HA 4.100 4.100 4.380 -0.280 RESID 251 (S): C 175.583 175.583 174.863 0.720 RESID 251 (S): CA 60.670 60.670 60.305 0.365 RESID 251 (S): CB 62.700 62.700 63.222 -0.522 RESID 252 (Q): N 121.396 121.396 124.324 -2.928 RESID 252 (Q): HA 4.140 4.140 4.316 -0.176 RESID 252 (Q): C 177.480 177.480 175.400 2.080 RESID 252 (Q): CA 59.204 59.204 56.653 2.551 RESID 252 (Q): CB 26.877 26.877 30.108 -3.231 RESID 252 (Q): H 9.316 9.316 8.874 0.442 RESID 253 (V): N 117.255 117.255 117.553 -0.298 RESID 253 (V): HA 3.768 3.768 4.089 -0.321 RESID 253 (V): C 176.352 176.352 176.424 -0.072 RESID 253 (V): CA 64.639 64.639 62.616 2.023 RESID 253 (V): CB 30.464 30.464 30.002 0.462 RESID 253 (V): H 7.540 7.540 8.305 -0.765 RESID 254 (G): N 113.552 113.552 107.984 5.568 RESID 254 (G): C 174.705 174.705 173.976 0.729 RESID 254 (G): CA 44.813 44.813 46.426 -1.613 RESID 254 (G): H 8.972 8.972 8.063 0.909 RESID 255 (T): N 108.544 108.544 112.314 -3.770 RESID 255 (T): HA 4.470 4.470 4.345 0.125 RESID 255 (T): C 177.022 177.022 172.660 4.362 RESID 255 (T): CA 61.930 61.930 61.363 0.567 RESID 255 (T): CB 70.834 70.834 70.203 0.631 RESID 255 (T): H 7.520 7.520 7.469 0.051 RESID 256 (Q): N 119.130 119.130 120.803 -1.673 RESID 256 (Q): HA 4.800 4.800 4.699 0.101 RESID 256 (Q): C 174.198 174.198 173.825 0.373 RESID 256 (Q): CA 54.135 54.135 55.724 -1.589 RESID 256 (Q): CB 32.473 32.473 30.477 1.996 RESID 256 (Q): H 8.101 8.101 8.650 -0.549 RESID 257 (E): N 123.271 123.271 123.916 -0.645 RESID 257 (E): HA 4.770 4.770 4.591 0.179 RESID 257 (E): C 175.326 175.326 174.590 0.736 RESID 257 (E): CA 57.743 57.743 55.985 1.758 RESID 257 (E): CB 29.486 29.486 32.953 -3.467 RESID 257 (E): H 9.027 9.027 8.545 0.482 RESID 258 (C): N 121.396 121.396 122.173 -0.777 RESID 258 (C): HA 5.250 5.250 5.290 -0.040 RESID 258 (C): C 172.121 172.121 172.727 -0.606 RESID 258 (C): CA 57.103 57.103 57.602 -0.499 RESID 258 (C): CB 31.443 31.443 33.178 -1.735 RESID 258 (C): H 8.492 8.492 8.593 -0.101 RESID 259 (A): N 121.396 121.396 122.153 -0.757 RESID 259 (A): HA 5.613 5.613 5.075 0.538 RESID 259 (A): C 175.788 175.788 175.598 0.190 RESID 259 (A): CA 50.116 50.116 51.088 -0.972 RESID 259 (A): CB 23.616 23.616 22.445 1.171 RESID 259 (A): H 9.405 9.405 8.610 0.795 RESID 260 (I): N 118.552 118.552 121.899 -3.347 RESID 260 (I): HA 5.087 5.087 4.766 0.321 RESID 260 (I): C 176.096 176.096 174.806 1.290 RESID 260 (I): CA 59.478 59.478 59.322 0.157 RESID 260 (I): CB 39.922 39.922 37.660 2.262 RESID 260 (I): H 8.916 8.916 9.214 -0.298 RESID 261 (V): N 130.115 130.115 127.892 2.223 RESID 261 (V): HA 4.241 4.241 5.254 -1.013 RESID 261 (V): C 172.916 172.916 173.758 -0.842 RESID 261 (V): CA 61.259 61.259 58.940 2.319 RESID 261 (V): CB 33.399 33.399 35.757 -2.358 RESID 261 (V): H 8.961 8.961 9.306 -0.345 RESID 262 (E): N 127.615 127.615 128.097 -0.482 RESID 262 (E): HA 5.036 5.036 4.598 0.438 RESID 262 (E): C 175.173 175.173 175.232 -0.059 RESID 262 (E): CA 54.089 54.089 54.463 -0.374 RESID 262 (E): CB 33.073 33.073 32.466 0.607 RESID 262 (E): H 8.582 8.582 8.338 0.244 RESID 263 (F): N 126.365 126.365 123.090 3.275 RESID 263 (F): HA 4.750 4.750 4.873 -0.123 RESID 263 (F): C 175.608 175.608 177.116 -1.508 RESID 263 (F): CA 58.154 58.154 58.113 0.041 RESID 263 (F): CB 40.900 40.900 40.178 0.722 RESID 263 (F): H 8.881 8.881 8.538 0.343 RESID 264 (E): N 119.130 119.130 118.418 0.712 RESID 264 (E): HA 4.036 4.036 4.170 -0.134 RESID 264 (E): C 177.096 177.096 176.410 0.686 RESID 264 (E): CA 59.798 59.798 58.792 1.006 RESID 264 (E): CB 30.464 30.464 30.335 0.129 RESID 264 (E): H 8.202 8.202 8.750 -0.548 RESID 265 (E): N 115.771 115.771 114.996 0.775 RESID 265 (E): HA 4.830 4.830 4.502 0.328 RESID 265 (E): C 176.762 176.762 175.505 1.257 RESID 265 (E): CA 53.861 53.861 55.246 -1.385 RESID 265 (E): CB 31.769 31.769 32.264 -0.496 RESID 265 (E): H 8.793 8.793 7.710 1.083 RESID 266 (V): N 123.818 123.818 124.099 -0.281 RESID 266 (V): HA 3.572 3.572 3.809 -0.237 RESID 266 (V): C 177.096 177.096 177.263 -0.167 RESID 266 (V): CA 65.690 65.690 65.952 -0.262 RESID 266 (V): CB 31.443 31.443 31.683 -0.240 RESID 266 (V): H 8.857 8.857 8.855 0.002 RESID 267 (E): N 117.919 117.919 120.968 -3.049 RESID 267 (E): HA 3.794 3.794 4.065 -0.271 RESID 267 (E): C 178.326 178.326 178.646 -0.320 RESID 267 (E): CA 60.346 60.346 59.646 0.700 RESID 267 (E): CB 28.834 28.834 29.201 -0.367 RESID 267 (E): H 8.935 8.935 8.733 0.202 RESID 268 (A): N 120.068 120.068 122.069 -2.001 RESID 268 (A): HA 3.861 3.861 3.938 -0.077 RESID 268 (A): C 177.249 177.249 179.509 -2.260 RESID 268 (A): CA 54.683 54.683 55.087 -0.404 RESID 268 (A): CB 20.355 20.355 18.082 2.273 RESID 268 (A): H 6.609 6.609 8.235 -1.626 RESID 269 (A): N 119.794 119.794 120.164 -0.370 RESID 269 (A): HA 2.975 2.975 3.569 -0.594 RESID 269 (A): C 179.249 179.249 179.318 -0.069 RESID 269 (A): CA 54.683 54.683 54.819 -0.136 RESID 269 (A): CB 17.746 17.746 18.760 -1.014 RESID 269 (A): H 6.555 6.555 7.430 -0.875 RESID 270 (I): N 116.982 116.982 119.364 -2.382 RESID 270 (I): HA 3.534 3.534 3.535 -0.001 RESID 270 (I): C 178.660 178.660 178.446 0.214 RESID 270 (I): CA 65.507 65.507 65.626 -0.119 RESID 270 (I): CB 37.965 37.965 37.776 0.189 RESID 270 (I): H 8.000 8.000 8.174 -0.174 RESID 271 (K): N 119.794 119.794 119.460 0.334 RESID 271 (K): HA 3.945 3.945 3.943 0.002 RESID 271 (K): C 179.377 179.377 178.647 0.730 RESID 271 (K): CA 59.204 59.204 59.770 -0.566 RESID 271 (K): CB 32.095 32.095 32.225 -0.130 RESID 271 (K): H 7.625 7.625 8.216 -0.591 RESID 272 (A): N 123.818 123.818 121.250 2.568 RESID 272 (A): HA 2.546 2.546 3.627 -1.081 RESID 272 (A): C 175.121 175.121 178.719 -3.598 RESID 272 (A): CA 54.691 54.691 54.091 0.600 RESID 272 (A): CB 20.028 20.028 16.743 3.285 RESID 272 (A): H 8.074 8.074 7.421 0.653 RESID 273 (H): N 118.193 118.193 119.150 -0.957 RESID 273 (H): HA 3.809 3.809 4.066 -0.257 RESID 273 (H): C 176.839 176.839 177.075 -0.236 RESID 273 (H): CA 60.620 60.620 60.705 -0.085 RESID 273 (H): CB 30.464 30.464 29.911 0.553 RESID 273 (H): H 8.235 8.235 8.808 -0.573 RESID 274 (E): N 117.919 117.919 118.819 -0.900 RESID 274 (E): HA 3.688 3.688 3.965 -0.277 RESID 274 (E): C 179.454 179.454 178.830 0.624 RESID 274 (E): CA 59.570 59.570 59.892 -0.322 RESID 274 (E): CB 29.160 29.160 29.308 -0.148 RESID 274 (E): H 8.402 8.402 7.787 0.615 RESID 275 (F): N 120.459 120.459 120.191 0.268 RESID 275 (F): HA 4.306 4.306 4.118 0.188 RESID 275 (F): C 177.249 177.249 177.435 -0.186 RESID 275 (F): CA 60.620 60.620 60.934 -0.314 RESID 275 (F): CB 39.596 39.596 39.011 0.585 RESID 275 (F): H 7.875 7.875 7.514 0.361 RESID 276 (M): N 117.646 117.646 119.564 -1.918 RESID 276 (M): HA 4.149 4.149 3.831 0.318 RESID 276 (M): C 175.429 175.429 177.975 -2.546 RESID 276 (M): CA 55.870 55.870 59.948 -4.078 RESID 276 (M): CB 30.138 30.138 33.180 -3.042 RESID 276 (M): H 7.911 7.911 8.298 -0.387 RESID 277 (I): N 121.052 121.052 117.187 3.865 RESID 277 (I): HA 3.729 3.729 3.535 0.194 RESID 277 (I): C 178.513 178.513 178.038 0.475 RESID 277 (I): CA 64.548 64.548 64.830 -0.282 RESID 277 (I): CB 37.313 37.313 36.975 0.338 RESID 277 (I): H 8.040 8.040 8.406 -0.366 RESID 278 (T): N 114.489 114.489 115.622 -1.133 RESID 278 (T): HA 3.995 3.995 3.962 0.033 RESID 278 (T): C 175.198 175.198 175.923 -0.725 RESID 278 (T): CA 65.324 65.324 65.977 -0.653 RESID 278 (T): CB 69.110 69.110 68.629 0.481 RESID 278 (T): H 7.565 7.565 8.152 -0.587 RESID 279 (E): N 121.005 121.005 120.971 0.034 RESID 279 (E): HA 4.134 4.134 4.028 0.106 RESID 279 (E): C 173.814 173.814 177.834 -4.020 RESID 279 (E): CA 57.651 57.651 58.904 -1.253 RESID 279 (E): CB 29.486 29.486 29.474 0.012 RESID 279 (E): H 7.920 7.920 7.516 0.404 RESID 280 (S): N 112.567 112.567 113.410 -0.843 RESID 280 (S): HA 4.212 4.212 4.163 0.049 RESID 280 (S): C 177.813 177.813 175.039 2.774 RESID 280 (S): CA 56.480 56.480 60.158 -3.678 RESID 280 (S): CB 65.295 65.295 63.437 1.858 RESID 280 (S): H 7.565 7.565 8.224 -0.659 RESID 281 (Q): N 120.732 120.732 119.784 0.948 RESID 281 (Q): HA 4.212 4.212 4.006 0.206 RESID 281 (Q): C 176.660 176.660 177.127 -0.467 RESID 281 (Q): CA 56.555 56.555 57.696 -1.141 RESID 281 (Q): CB 27.855 27.855 28.825 -0.970 RESID 281 (Q): H 7.522 7.522 7.201 0.321 RESID 282 (G): N 111.364 111.364 112.406 -1.042 RESID 282 (G): C 173.608 173.608 173.945 -0.337 RESID 282 (G): CA 45.466 45.466 45.008 0.458 RESID 282 (G): H 8.518 8.518 8.686 -0.168 RESID 283 (K): N 118.583 118.583 121.319 -2.736 RESID 283 (K): C 175.480 175.480 175.082 0.398 RESID 283 (K): CA 55.596 55.596 54.791 0.805 RESID 283 (K): CB 33.755 33.755 34.546 -0.791 RESID 283 (K): H 7.599 7.599 7.581 0.018 RESID 284 (E): N 120.068 120.068 119.339 0.729 RESID 284 (E): HA 4.323 4.323 4.424 -0.101 RESID 284 (E): CA 56.327 56.327 55.608 0.719 RESID 284 (E): CB 29.486 29.486 29.565 -0.079 RESID 284 (E): H 8.374 8.374 8.624 -0.250 RESID 285 (N): N 120.068 120.068 115.597 4.471 RESID 285 (N): HA 4.660 4.660 5.522 -0.862 RESID 285 (N): C 174.596 174.596 174.802 -0.206 RESID 285 (N): CA 51.440 51.440 51.393 0.047 RESID 285 (N): CB 41.226 41.226 41.098 0.128 RESID 285 (N): H 7.949 7.949 7.549 0.400 RESID 286 (M): N 119.130 119.130 118.919 0.211 RESID 286 (M): HA 4.398 4.398 4.258 0.140 RESID 286 (M): C 173.429 173.429 175.736 -2.307 RESID 286 (M): CA 56.236 56.236 57.499 -1.263 RESID 286 (M): CB 33.725 33.725 31.692 2.033 RESID 286 (M): H 8.199 8.199 8.262 -0.063 RESID 287 (K): N 119.130 119.130 120.971 -1.841 RESID 287 (K): HA 4.444 4.444 4.394 0.050 RESID 287 (K): C 174.070 174.070 174.071 -0.001 RESID 287 (K): CA 54.500 54.500 53.858 0.641 RESID 287 (K): CB 36.660 36.660 36.374 0.286 RESID 287 (K): H 7.693 7.693 8.411 -0.718 RESID 288 (A): N 117.646 117.646 121.745 -4.099 RESID 288 (A): HA 5.800 5.800 5.486 0.314 RESID 288 (A): C 176.147 176.147 175.564 0.583 RESID 288 (A): CA 50.527 50.527 50.558 -0.031 RESID 288 (A): CB 24.268 24.268 22.576 1.692 RESID 288 (A): H 8.194 8.194 8.292 -0.098 RESID 289 (V): N 116.982 116.982 120.755 -3.773 RESID 289 (V): HA 4.600 4.600 4.947 -0.347 RESID 289 (V): C 173.634 173.634 174.669 -1.035 RESID 289 (V): CA 59.935 59.935 61.290 -1.355 RESID 289 (V): CB 35.682 35.682 36.384 -0.702 RESID 289 (V): H 9.084 9.084 9.127 -0.043 RESID 290 (L): N 127.295 127.295 128.826 -1.531 RESID 290 (L): HA 4.400 4.400 4.504 -0.104 RESID 290 (L): C 176.403 176.403 175.678 0.725 RESID 290 (L): CA 54.363 54.363 54.596 -0.234 RESID 290 (L): CB 41.552 41.552 41.002 0.550 RESID 290 (L): H 7.734 7.734 8.655 -0.921 RESID 291 (I): N 126.084 126.084 127.621 -1.537 RESID 291 (I): HA 3.810 3.810 4.465 -0.655 RESID 291 (I): C 176.711 176.711 174.160 2.551 RESID 291 (I): CA 62.219 62.219 58.999 3.220 RESID 291 (I): CB 37.639 37.639 42.118 -4.479 RESID 291 (I): H 8.189 8.189 9.031 -0.842 RESID 292 (G): N 115.427 115.427 112.964 2.463 RESID 292 (G): C 173.751 173.751 173.572 0.179 RESID 292 (G): CA 45.199 45.199 44.166 1.033 RESID 292 (G): H 8.358 8.358 8.497 -0.139 RESID 293 (M): N 119.521 119.521 121.475 -1.954 RESID 293 (M): C 175.814 175.814 176.880 -1.066 RESID 293 (M): CA 55.231 55.231 56.575 -1.344 RESID 293 (M): CB 33.114 33.114 33.619 -0.505 RESID 293 (M): H 8.286 8.286 8.462 -0.176 RESID 294 (K): CA 54.135 54.135 55.583 -1.448 RESID 294 (K): CB 32.313 32.313 32.163 0.150 RESID 294 (K): H 8.297 8.297 7.650 0.647 N HA C CA CB H RESID 182 (P): ----- -0.108 -0.475 -0.850 -0.301 ----- RESID 183 (S): 2.158 -0.058 -0.967 -0.489 -0.189 0.017 RESID 184 (K): -6.899 -0.213 2.746 -0.867 -0.322 -0.670 RESID 185 (M): 2.673 0.022 -0.789 0.998 -0.453 0.247 RESID 186 (L): 1.319 -0.658 0.014 0.103 -0.143 -0.067 RESID 187 (L): 4.332 -0.865 -1.105 0.999 -1.197 -0.413 RESID 188 (V): 12.586 -0.408 -0.912 1.431 -1.772 0.692 RESID 189 (Y): 9.188 -0.489 -1.707 -0.394 -1.218 0.812 RESID 190 (D): 0.150 0.087 2.109 0.214 -1.345 0.445 RESID 191 (L): -0.496 -0.919 -0.553 1.365 0.910 0.111 RESID 192 (Y): -8.851 -0.157 -0.182 -0.850 -1.804 -0.223 RESID 193 (L): -0.555 0.453 2.114 0.612 -0.103 -0.543 RESID 194 (S): -3.575 0.261 ----- -2.104 0.762 0.155 RESID 195 (P): ----- 0.179 -2.361 -1.171 -0.205 ----- RESID 196 (K): 0.117 -0.095 -0.170 -0.978 -0.009 -0.484 RESID 197 (L): -2.245 -0.230 0.305 -1.397 -1.503 -0.306 RESID 198 (W): 2.052 -0.175 1.607 0.526 -0.455 -0.623 RESID 199 (A): -1.446 0.727 -1.540 0.385 0.029 0.961 RESID 200 (L): -1.290 0.159 0.491 0.054 -0.431 0.109 RESID 201 (A): 1.279 0.008 1.234 -0.222 0.933 0.060 RESID 202 (T): -6.071 0.007 ----- -0.340 0.133 -0.583 RESID 206 (N): ----- 0.036 ----- -1.401 1.675 ----- RESID 207 (G): ----- ----- -0.524 -0.344 ----- ----- RESID 208 (R): 0.683 ----- -0.783 -2.468 2.721 0.411 RESID 209 (V): -0.149 0.078 -0.947 -1.339 -1.112 -0.432 RESID 210 (Q): 3.135 0.078 -0.591 0.680 -0.024 -0.293 RESID 211 (E): -0.648 ----- -1.195 0.603 5.418 0.103 RESID 212 (K): -1.497 -0.186 0.437 -0.047 0.008 0.104 RESID 213 (V): 2.049 -0.266 0.303 0.848 -0.536 -0.157 RESID 214 (M): -0.057 -0.397 -1.679 2.099 -2.128 0.539 RESID 215 (E): -1.891 -0.291 -0.486 0.158 -0.454 0.445 RESID 216 (H): -0.331 -0.144 -0.139 0.866 0.395 0.201 RESID 217 (L): -3.464 -0.184 ----- 0.942 -0.031 0.111 RESID 218 (L): 1.533 0.225 -1.246 1.567 -2.498 1.103 RESID 219 (K): -6.227 -0.042 -0.222 -1.194 -0.038 0.189 RESID 220 (L): -1.006 -0.061 -0.058 -0.278 0.328 0.834 RESID 221 (F): -5.416 0.892 0.056 1.961 -0.720 -0.122 RESID 222 (G): 3.268 ----- -0.428 -0.209 ----- -0.319 RESID 223 (T): -3.842 -0.189 -0.221 -0.633 -0.050 -0.716 RESID 224 (F): 1.551 -0.649 0.669 5.045 0.202 1.030 RESID 225 (G): -2.858 ----- -3.570 -0.751 ----- 0.209 RESID 226 (V): -2.703 -0.226 1.886 1.571 -0.062 -0.067 RESID 227 (I): 9.093 -0.435 -8.988 0.283 1.027 0.536 RESID 228 (S): 0.744 -0.041 1.399 -0.665 0.339 0.042 RESID 229 (S): 0.160 0.638 -0.034 -0.848 0.592 -0.011 RESID 230 (V): -4.346 -0.009 -2.268 -0.299 1.379 -0.417 RESID 231 (R): -2.961 0.510 0.147 -0.395 3.722 -0.969 RESID 232 (I): -1.694 0.526 0.760 -2.284 -1.835 0.049 RESID 233 (L): 1.998 -0.191 -0.069 -0.222 -2.044 0.434 RESID 234 (K): 2.089 -0.045 ----- 0.399 2.015 -0.061 RESID 235 (P): ----- -0.341 -0.562 -0.285 0.993 ----- RESID 236 (G): 2.783 ----- -0.013 -0.299 ----- -0.128 RESID 237 (R): 0.268 -0.417 0.935 2.887 -0.994 -0.023 RESID 238 (E): -0.018 -0.045 0.487 -0.126 0.663 0.118 RESID 239 (L): -2.362 -0.055 ----- 0.962 0.107 0.760 RESID 240 (P): ----- -0.445 ----- 3.415 2.242 ----- RESID 241 (P): ----- ----- -0.101 -0.212 0.175 ----- RESID 242 (D): -1.481 -0.082 ----- -0.934 -1.097 0.256 RESID 243 (I): 2.824 -0.121 0.547 -0.841 -0.434 -0.508 RESID 244 (R): 0.557 -0.113 -0.146 -0.551 -0.583 -0.270 RESID 245 (R): -0.813 ----- ----- 0.278 ----- 0.166 RESID 246 (I): -4.005 0.500 0.815 -0.501 0.136 0.015 RESID 247 (S): 1.551 1.537 -0.535 0.444 0.025 -0.038 RESID 248 (S): 2.296 -0.125 -0.788 1.051 -0.403 0.052 RESID 249 (R): -1.152 0.077 -2.448 0.021 -0.215 0.341 RESID 250 (Y): 0.287 -0.181 ----- 3.043 2.176 0.303 RESID 251 (S): ----- -0.280 0.720 0.365 -0.522 ----- RESID 252 (Q): -2.928 -0.176 2.080 2.551 -3.231 0.442 RESID 253 (V): -0.298 -0.321 -0.072 2.023 0.462 -0.765 RESID 254 (G): 5.568 ----- 0.729 -1.613 ----- 0.909 RESID 255 (T): -3.770 0.125 4.362 0.567 0.631 0.051 RESID 256 (Q): -1.673 0.101 0.373 -1.589 1.996 -0.549 RESID 257 (E): -0.645 0.179 0.736 1.758 -3.467 0.482 RESID 258 (C): -0.777 -0.040 -0.606 -0.499 -1.735 -0.101 RESID 259 (A): -0.757 0.538 0.190 -0.972 1.171 0.795 RESID 260 (I): -3.347 0.321 1.290 0.157 2.262 -0.298 RESID 261 (V): 2.223 -1.013 -0.842 2.319 -2.358 -0.345 RESID 262 (E): -0.482 0.438 -0.059 -0.374 0.607 0.244 RESID 263 (F): 3.275 -0.123 -1.508 0.041 0.722 0.343 RESID 264 (E): 0.712 -0.134 0.686 1.006 0.129 -0.548 RESID 265 (E): 0.775 0.328 1.257 -1.385 -0.496 1.083 RESID 266 (V): -0.281 -0.237 -0.167 -0.262 -0.240 0.002 RESID 267 (E): -3.049 -0.271 -0.320 0.700 -0.367 0.202 RESID 268 (A): -2.001 -0.077 -2.260 -0.404 2.273 -1.626 RESID 269 (A): -0.370 -0.594 -0.069 -0.136 -1.014 -0.875 RESID 270 (I): -2.382 -0.001 0.214 -0.119 0.189 -0.174 RESID 271 (K): 0.334 0.002 0.730 -0.566 -0.130 -0.591 RESID 272 (A): 2.568 -1.081 -3.598 0.600 3.285 0.653 RESID 273 (H): -0.957 -0.257 -0.236 -0.085 0.553 -0.573 RESID 274 (E): -0.900 -0.277 0.624 -0.322 -0.148 0.615 RESID 275 (F): 0.268 0.188 -0.186 -0.314 0.585 0.361 RESID 276 (M): -1.918 0.318 -2.546 -4.078 -3.042 -0.387 RESID 277 (I): 3.865 0.194 0.475 -0.282 0.338 -0.366 RESID 278 (T): -1.133 0.033 -0.725 -0.653 0.481 -0.587 RESID 279 (E): 0.034 0.106 -4.020 -1.253 0.012 0.404 RESID 280 (S): -0.843 0.049 2.774 -3.678 1.858 -0.659 RESID 281 (Q): 0.948 0.206 -0.467 -1.141 -0.970 0.321 RESID 282 (G): -1.042 ----- -0.337 0.458 ----- -0.168 RESID 283 (K): -2.736 ----- 0.398 0.805 -0.791 0.018 RESID 284 (E): 0.729 -0.101 ----- 0.719 -0.079 -0.250 RESID 285 (N): 4.471 -0.862 -0.206 0.047 0.128 0.400 RESID 286 (M): 0.211 0.140 -2.307 -1.263 2.033 -0.063 RESID 287 (K): -1.841 0.050 -0.001 0.641 0.286 -0.718 RESID 288 (A): -4.099 0.314 0.583 -0.031 1.692 -0.098 RESID 289 (V): -3.773 -0.347 -1.035 -1.355 -0.702 -0.043 RESID 290 (L): -1.531 -0.104 0.725 -0.234 0.550 -0.921 RESID 291 (I): -1.537 -0.655 2.551 3.220 -4.479 -0.842 RESID 292 (G): 2.463 ----- 0.179 1.033 ----- -0.139 RESID 293 (M): -1.954 ----- -1.066 -1.344 -0.505 -0.176 RESID 294 (K): ----- ----- ----- -1.448 0.150 0.647 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 102 Average Difference: 0.259 +/- 3.135 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 109 Average Difference: 0.034 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.620 ppm Count: 98 Average Difference: 0.211 +/- 1.615 ppm DATA CS_STAT_INFO CA RMS: 1.338 ppm Count: 111 Average Difference: -0.031 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 103 Average Difference: 0.002 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 103 Average Difference: 0.003 +/- 0.503 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 123.073 0.745 RESID 181 (L): HA 4.556 4.556 4.787 -0.231 RESID 181 (L): CA 54.450 54.450 53.618 0.832 RESID 181 (L): CB 41.878 41.878 41.909 -0.031 RESID 181 (L): H 8.061 8.061 7.897 0.164 RESID 182 (P): HA 4.314 4.314 4.338 -0.024 RESID 182 (P): C 175.737 175.737 176.881 -1.144 RESID 182 (P): CA 63.022 63.022 63.876 -0.854 RESID 182 (P): CB 32.040 32.040 32.275 -0.235 RESID 183 (S): N 115.771 115.771 112.589 3.182 RESID 183 (S): HA 4.518 4.518 4.533 -0.015 RESID 183 (S): C 171.762 171.762 172.921 -1.159 RESID 183 (S): CA 57.560 57.560 58.447 -0.887 RESID 183 (S): CB 65.372 65.372 64.847 0.524 RESID 183 (S): H 7.681 7.681 7.830 -0.149 RESID 184 (K): N 115.030 115.030 123.075 -8.045 RESID 184 (K): HA 4.245 4.245 4.433 -0.188 RESID 184 (K): C 177.540 177.540 174.751 2.789 RESID 184 (K): CA 56.158 56.158 56.899 -0.741 RESID 184 (K): CB 32.747 32.747 32.801 -0.054 RESID 184 (K): H 7.898 7.898 8.488 -0.590 RESID 185 (M): N 120.834 120.834 119.500 1.334 RESID 185 (M): HA 5.000 5.000 4.847 0.153 RESID 185 (M): C 172.762 172.762 174.166 -1.404 RESID 185 (M): CA 55.185 55.185 54.402 0.783 RESID 185 (M): CB 36.008 36.008 36.789 -0.781 RESID 185 (M): H 8.481 8.481 8.099 0.382 RESID 186 (L): N 124.482 124.482 122.780 1.702 RESID 186 (L): HA 4.770 4.770 5.454 -0.684 RESID 186 (L): C 174.660 174.660 174.488 0.172 RESID 186 (L): CA 53.267 53.267 53.159 0.108 RESID 186 (L): CB 45.792 45.792 45.718 0.074 RESID 186 (L): H 8.988 8.988 8.196 0.792 RESID 187 (L): N 127.927 127.927 124.012 3.915 RESID 187 (L): HA 4.900 4.900 5.679 -0.779 RESID 187 (L): C 174.660 174.660 175.487 -0.827 RESID 187 (L): CA 53.952 53.952 52.934 1.018 RESID 187 (L): CB 42.857 42.857 44.602 -1.745 RESID 187 (L): H 8.913 8.913 8.762 0.151 RESID 188 (V): N 127.959 127.959 115.759 12.200 RESID 188 (V): HA 5.089 5.089 5.094 -0.005 RESID 188 (V): C 174.814 174.814 175.658 -0.844 RESID 188 (V): CA 60.750 60.750 59.501 1.249 RESID 188 (V): CB 33.073 33.073 34.248 -1.175 RESID 188 (V): H 9.606 9.606 8.379 1.227 RESID 189 (Y): N 123.271 123.271 114.159 9.112 RESID 189 (Y): HA 5.052 5.052 5.607 -0.555 RESID 189 (Y): C 172.609 172.609 174.492 -1.883 RESID 189 (Y): CA 55.825 55.825 56.022 -0.196 RESID 189 (Y): CB 38.943 38.943 40.661 -1.718 RESID 189 (Y): H 9.002 9.002 8.105 0.897 RESID 190 (D): N 120.068 120.068 121.645 -1.577 RESID 190 (D): HA 4.382 4.382 4.519 -0.137 RESID 190 (D): C 176.790 176.790 174.772 2.018 RESID 190 (D): CA 55.733 55.733 55.683 0.050 RESID 190 (D): CB 38.617 38.617 40.299 -1.682 RESID 190 (D): H 9.198 9.198 8.960 0.238 RESID 191 (L): N 113.315 113.315 112.988 0.327 RESID 191 (L): HA 3.521 3.521 4.600 -1.079 RESID 191 (L): C 178.121 178.121 177.929 0.192 RESID 191 (L): CA 58.199 58.199 56.753 1.446 RESID 191 (L): CB 41.878 41.878 41.037 0.841 RESID 191 (L): H 8.081 8.081 8.297 -0.216 RESID 192 (Y): N 110.419 110.419 117.380 -6.961 RESID 192 (Y): HA 4.270 4.270 4.519 -0.249 RESID 192 (Y): C 175.506 175.506 175.473 0.033 RESID 192 (Y): CA 58.291 58.291 57.481 0.810 RESID 192 (Y): CB 36.008 36.008 37.642 -1.634 RESID 192 (Y): H 7.736 7.736 7.959 -0.223 RESID 193 (L): N 118.193 118.193 119.627 -1.434 RESID 193 (L): HA 4.224 4.224 3.956 0.268 RESID 193 (L): C 177.967 177.967 176.163 1.804 RESID 193 (L): CA 54.865 54.865 54.094 0.771 RESID 193 (L): CB 41.226 41.226 41.244 -0.018 RESID 193 (L): H 7.306 7.306 7.911 -0.605 RESID 194 (S): N 113.458 113.458 116.631 -3.173 RESID 194 (S): HA 4.900 4.900 4.549 0.351 RESID 194 (S): CA 55.011 55.011 58.041 -3.030 RESID 194 (S): CB 64.197 64.197 63.092 1.105 RESID 194 (S): H 7.501 7.501 7.385 0.116 RESID 195 (P): HA 4.195 4.195 4.114 0.081 RESID 195 (P): C 175.762 175.762 177.034 -1.272 RESID 195 (P): CA 64.441 64.441 65.357 -0.916 RESID 195 (P): CB 31.769 31.769 31.959 -0.190 RESID 196 (K): N 115.802 115.802 115.294 0.508 RESID 196 (K): HA 4.045 4.045 4.206 -0.161 RESID 196 (K): C 177.513 177.513 177.993 -0.480 RESID 196 (K): CA 57.575 57.575 57.456 0.119 RESID 196 (K): CB 32.095 32.095 32.237 -0.142 RESID 196 (K): H 7.687 7.687 8.061 -0.374 RESID 197 (L): N 117.646 117.646 121.218 -3.572 RESID 197 (L): HA 4.130 4.130 4.336 -0.206 RESID 197 (L): C 177.865 177.865 177.729 0.136 RESID 197 (L): CA 55.596 55.596 57.824 -2.228 RESID 197 (L): CB 41.552 41.552 42.632 -1.080 RESID 197 (L): H 7.414 7.414 8.045 -0.631 RESID 198 (W): N 119.794 119.794 115.853 3.941 RESID 198 (W): HA 4.474 4.474 4.917 -0.443 RESID 198 (W): C 177.813 177.813 176.774 1.039 RESID 198 (W): CA 59.204 59.204 57.732 1.472 RESID 198 (W): CB 28.834 28.834 29.020 -0.186 RESID 198 (W): H 7.758 7.758 7.836 -0.078 RESID 199 (A): N 120.459 120.459 121.362 -0.903 RESID 199 (A): HA 3.924 3.924 3.366 0.558 RESID 199 (A): C 177.201 177.201 177.533 -0.332 RESID 199 (A): CA 53.587 53.587 53.452 0.135 RESID 199 (A): CB 18.072 18.072 18.018 0.054 RESID 199 (A): H 7.777 7.777 7.160 0.617 RESID 200 (L): N 117.255 117.255 115.429 1.826 RESID 200 (L): HA 4.151 4.151 4.328 -0.177 RESID 200 (L): C 176.813 176.813 175.717 1.096 RESID 200 (L): CA 55.322 55.322 55.013 0.309 RESID 200 (L): CB 41.878 41.878 43.367 -1.489 RESID 200 (L): H 7.697 7.697 7.628 0.069 RESID 201 (A): N 121.005 121.005 121.692 -0.687 RESID 201 (A): HA 4.052 4.052 4.568 -0.516 RESID 201 (A): C 178.326 178.326 176.496 1.830 RESID 201 (A): CA 52.491 52.491 51.590 0.901 RESID 201 (A): CB 19.050 19.050 20.289 -1.239 RESID 201 (A): H 7.540 7.540 7.386 0.154 RESID 202 (T): N 113.505 113.505 114.730 -1.225 RESID 202 (T): HA 4.387 4.387 4.791 -0.404 RESID 202 (T): CA 60.118 60.118 58.604 1.514 RESID 202 (T): CB 69.218 69.218 69.254 -0.036 RESID 202 (T): H 7.554 7.554 8.167 -0.613 RESID 206 (N): HA 4.760 4.760 4.722 0.038 RESID 206 (N): CA 52.530 52.530 53.201 -0.671 RESID 206 (N): CB 41.380 41.380 38.709 2.671 RESID 207 (G): C 173.788 173.788 174.457 -0.669 RESID 207 (G): CA 45.097 45.097 45.396 -0.299 RESID 208 (R): N 120.021 120.021 119.579 0.442 RESID 208 (R): C 176.737 176.737 177.483 -0.746 RESID 208 (R): CA 54.980 54.980 57.212 -2.232 RESID 208 (R): CB 33.065 33.065 30.646 2.419 RESID 208 (R): H 8.282 8.282 7.801 0.481 RESID 209 (V): N 120.068 120.068 120.125 -0.057 RESID 209 (V): HA 3.751 3.751 3.683 0.068 RESID 209 (V): C 176.839 176.839 177.893 -1.054 RESID 209 (V): CA 65.005 65.005 66.705 -1.700 RESID 209 (V): CB 30.138 30.138 31.574 -1.436 RESID 209 (V): H 8.003 8.003 8.410 -0.407 RESID 210 (Q): N 121.364 121.364 118.688 2.676 RESID 210 (Q): HA 3.990 3.990 3.989 0.001 RESID 210 (Q): C 177.608 177.608 178.619 -1.011 RESID 210 (Q): CA 59.707 59.707 59.658 0.049 RESID 210 (Q): CB 27.855 27.855 28.171 -0.316 RESID 210 (Q): H 8.416 8.416 8.607 -0.191 RESID 211 (E): N 119.489 119.489 119.273 0.216 RESID 211 (E): C 177.788 177.788 179.039 -1.251 RESID 211 (E): CA 59.387 59.387 59.010 0.377 RESID 211 (E): CB 34.930 34.930 29.597 5.333 RESID 211 (E): H 8.258 8.258 8.140 0.118 RESID 212 (K): N 118.864 118.864 119.674 -0.810 RESID 212 (K): HA 3.934 3.934 3.972 -0.038 RESID 212 (K): C 179.249 179.249 179.188 0.061 RESID 212 (K): CA 59.296 59.296 59.702 -0.406 RESID 212 (K): CB 32.421 32.421 32.859 -0.438 RESID 212 (K): H 7.765 7.765 7.489 0.276 RESID 213 (V): N 121.662 121.662 116.717 4.945 RESID 213 (V): HA 3.505 3.505 3.936 -0.431 RESID 213 (V): C 177.634 177.634 177.641 -0.007 RESID 213 (V): CA 66.905 66.905 65.606 1.298 RESID 213 (V): CB 31.443 31.443 31.900 -0.457 RESID 213 (V): H 8.085 8.085 8.467 -0.382 RESID 214 (M): N 117.927 117.927 119.688 -1.761 RESID 214 (M): HA 3.676 3.676 3.944 -0.268 RESID 214 (M): C 176.813 176.813 178.580 -1.767 RESID 214 (M): CA 61.112 61.112 59.168 1.944 RESID 214 (M): CB 29.812 29.812 31.650 -1.838 RESID 214 (M): H 8.297 8.297 7.885 0.412 RESID 215 (E): N 117.912 117.912 119.039 -1.127 RESID 215 (E): HA 3.674 3.674 3.902 -0.228 RESID 215 (E): C 178.224 178.224 178.840 -0.616 RESID 215 (E): CA 59.707 59.707 59.291 0.416 RESID 215 (E): CB 29.160 29.160 29.507 -0.347 RESID 215 (E): H 8.405 8.405 7.675 0.730 RESID 216 (H): N 118.381 118.381 118.856 -0.475 RESID 216 (H): HA 4.234 4.234 4.262 -0.028 RESID 216 (H): C 177.506 177.506 178.199 -0.693 RESID 216 (H): CA 60.031 60.031 58.889 1.141 RESID 216 (H): CB 30.464 30.464 29.950 0.514 RESID 216 (H): H 7.967 7.967 7.413 0.554 RESID 217 (L): N 117.209 117.209 120.059 -2.850 RESID 217 (L): HA 3.890 3.890 4.105 -0.215 RESID 217 (L): CA 57.895 57.895 58.048 -0.153 RESID 217 (L): CB 41.552 41.552 41.374 0.178 RESID 217 (L): H 8.273 8.273 8.632 -0.359 RESID 218 (L): N 122.302 122.302 120.251 2.051 RESID 218 (L): HA 4.009 4.009 3.832 0.177 RESID 218 (L): C 177.096 177.096 179.479 -2.383 RESID 218 (L): CA 60.750 60.750 58.394 2.356 RESID 218 (L): CB 39.269 39.269 40.699 -1.430 RESID 218 (L): H 9.017 9.017 7.562 1.455 RESID 219 (K): N 112.614 112.614 119.202 -6.588 RESID 219 (K): HA 3.858 3.858 4.052 -0.194 RESID 219 (K): C 179.121 179.121 179.105 0.016 RESID 219 (K): CA 58.573 58.573 59.148 -0.575 RESID 219 (K): CB 32.095 32.095 32.013 0.082 RESID 219 (K): H 7.581 7.581 7.451 0.130 RESID 220 (L): N 120.068 120.068 122.335 -2.267 RESID 220 (L): HA 3.812 3.812 3.986 -0.174 RESID 220 (L): C 178.711 178.711 178.651 0.060 RESID 220 (L): CA 57.423 57.423 58.465 -1.042 RESID 220 (L): CB 42.531 42.531 42.374 0.157 RESID 220 (L): H 8.175 8.175 7.514 0.661 RESID 221 (F): N 112.614 112.614 116.727 -4.113 RESID 221 (F): HA 4.880 4.880 4.019 0.861 RESID 221 (F): C 177.788 177.788 177.826 -0.038 RESID 221 (F): CA 61.077 61.077 60.883 0.195 RESID 221 (F): CB 38.291 38.291 38.256 0.035 RESID 221 (F): H 8.298 8.298 9.078 -0.779 RESID 222 (G): N 109.176 109.176 105.746 3.430 RESID 222 (G): C 174.890 174.890 175.228 -0.338 RESID 222 (G): CA 46.118 46.118 47.139 -1.021 RESID 222 (G): H 8.115 8.115 8.113 0.002 RESID 223 (T): N 111.083 111.083 116.137 -5.054 RESID 223 (T): HA 3.722 3.722 4.022 -0.300 RESID 223 (T): C 175.378 175.378 175.532 -0.154 RESID 223 (T): CA 63.863 63.863 64.324 -0.461 RESID 223 (T): CB 68.684 68.684 68.935 -0.251 RESID 223 (T): H 6.838 6.838 7.640 -0.802 RESID 224 (F): N 118.193 118.193 118.229 -0.036 RESID 224 (F): HA 4.208 4.208 4.975 -0.767 RESID 224 (F): C 175.198 175.198 176.224 -1.026 RESID 224 (F): CA 60.026 60.026 56.564 3.462 RESID 224 (F): CB 39.269 39.269 39.464 -0.195 RESID 224 (F): H 7.551 7.551 6.729 0.822 RESID 225 (G): N 104.176 104.176 107.804 -3.628 RESID 225 (G): C 170.167 170.167 171.886 -1.719 RESID 225 (G): CA 44.487 44.487 43.991 0.496 RESID 225 (G): H 7.402 7.402 7.978 -0.576 RESID 226 (V): N 116.708 116.708 118.192 -1.484 RESID 226 (V): HA 3.904 3.904 4.318 -0.414 RESID 226 (V): C 177.044 177.044 173.565 3.479 RESID 226 (V): CA 64.045 64.045 59.872 4.173 RESID 226 (V): CB 32.421 32.421 32.434 -0.013 RESID 226 (V): H 8.049 8.049 8.257 -0.208 RESID 227 (I): N 131.052 131.052 124.939 6.113 RESID 227 (I): HA 4.026 4.026 3.654 0.372 RESID 227 (I): C 166.403 166.403 175.431 -9.028 RESID 227 (I): CA 60.848 60.848 60.686 0.162 RESID 227 (I): CB 39.596 39.596 37.633 1.962 RESID 227 (I): H 8.704 8.704 8.144 0.560 RESID 228 (S): N 122.302 122.302 122.584 -0.282 RESID 228 (S): HA 4.400 4.400 4.339 0.061 RESID 228 (S): C 176.147 176.147 174.536 1.611 RESID 228 (S): CA 59.492 59.492 59.906 -0.414 RESID 228 (S): CB 64.649 64.649 64.004 0.645 RESID 228 (S): H 8.995 8.995 9.164 -0.169 RESID 229 (S): N 112.301 112.301 113.677 -1.376 RESID 229 (S): HA 5.201 5.201 4.529 0.672 RESID 229 (S): C 171.891 171.891 171.847 0.044 RESID 229 (S): CA 57.651 57.651 58.363 -0.712 RESID 229 (S): CB 65.159 65.159 64.268 0.891 RESID 229 (S): H 7.565 7.565 7.578 -0.013 RESID 230 (V): N 120.457 120.457 124.365 -3.908 RESID 230 (V): HA 4.950 4.950 4.833 0.117 RESID 230 (V): C 172.891 172.891 175.210 -2.319 RESID 230 (V): CA 60.848 60.848 61.153 -0.305 RESID 230 (V): CB 35.030 35.030 33.379 1.651 RESID 230 (V): H 8.145 8.145 8.610 -0.465 RESID 231 (R): N 124.802 124.802 127.920 -3.118 RESID 231 (R): HA 5.161 5.161 4.635 0.526 RESID 231 (R): C 174.634 174.634 174.616 0.018 RESID 231 (R): CA 54.317 54.317 54.882 -0.565 RESID 231 (R): CB 34.704 34.704 31.174 3.530 RESID 231 (R): H 8.307 8.307 9.329 -1.022 RESID 232 (I): N 124.177 124.177 126.013 -1.836 RESID 232 (I): HA 4.720 4.720 4.210 0.510 RESID 232 (I): C 175.403 175.403 174.118 1.285 RESID 232 (I): CA 58.216 58.216 60.434 -2.219 RESID 232 (I): CB 37.965 37.965 39.911 -1.946 RESID 232 (I): H 8.624 8.624 8.655 -0.031 RESID 233 (L): N 130.150 130.150 127.210 2.940 RESID 233 (L): HA 4.730 4.730 4.932 -0.202 RESID 233 (L): C 175.096 175.096 175.433 -0.337 RESID 233 (L): CA 53.404 53.404 53.335 0.069 RESID 233 (L): CB 42.205 42.205 43.614 -1.409 RESID 233 (L): H 9.283 9.283 8.880 0.403 RESID 234 (K): N 123.239 123.239 121.805 1.434 RESID 234 (K): HA 4.639 4.639 4.591 0.048 RESID 234 (K): CA 53.404 53.404 53.306 0.098 RESID 234 (K): CB 33.399 33.399 31.204 2.195 RESID 234 (K): H 8.420 8.420 8.574 -0.154 RESID 235 (P): HA 3.893 3.893 4.231 -0.338 RESID 235 (P): C 177.019 177.019 178.099 -1.080 RESID 235 (P): CA 63.550 63.550 63.761 -0.211 RESID 235 (P): CB 32.747 32.747 31.665 1.082 RESID 236 (G): N 110.426 110.426 109.485 0.941 RESID 236 (G): C 174.112 174.112 174.211 -0.099 RESID 236 (G): CA 45.466 45.466 45.545 -0.079 RESID 236 (G): H 8.623 8.623 8.713 -0.090 RESID 237 (R): N 118.583 118.583 120.281 -1.698 RESID 237 (R): HA 4.113 4.113 4.565 -0.452 RESID 237 (R): C 176.096 176.096 175.653 0.443 RESID 237 (R): CA 56.820 56.820 56.477 0.343 RESID 237 (R): CB 31.116 31.116 32.223 -1.107 RESID 237 (R): H 7.355 7.355 8.066 -0.711 RESID 238 (E): N 122.334 122.334 120.872 1.462 RESID 238 (E): HA 4.059 4.059 4.537 -0.478 RESID 238 (E): C 176.455 176.455 174.659 1.796 RESID 238 (E): CA 57.012 57.012 55.984 1.028 RESID 238 (E): CB 29.812 29.812 31.952 -2.140 RESID 238 (E): H 8.593 8.593 8.025 0.568 RESID 239 (L): N 126.357 126.357 126.066 0.291 RESID 239 (L): HA 4.650 4.650 4.762 -0.112 RESID 239 (L): CA 52.125 52.125 51.858 0.267 RESID 239 (L): CB 43.183 43.183 43.821 -0.638 RESID 239 (L): H 8.577 8.577 8.388 0.189 RESID 240 (P): HA 4.261 4.261 4.702 -0.441 RESID 240 (P): CA 65.000 65.000 61.358 3.642 RESID 240 (P): CB 34.052 34.052 31.232 2.820 RESID 241 (P): C 178.352 178.352 178.257 0.095 RESID 241 (P): CA 65.470 65.470 65.777 -0.307 RESID 241 (P): CB 31.830 31.830 31.693 0.137 RESID 242 (D): N 115.107 115.107 117.036 -1.929 RESID 242 (D): HA 4.286 4.286 4.429 -0.143 RESID 242 (D): CA 56.555 56.555 57.533 -0.979 RESID 242 (D): CB 39.269 39.269 40.575 -1.306 RESID 242 (D): H 8.947 8.947 8.723 0.224 RESID 243 (I): N 117.646 117.646 115.246 2.400 RESID 243 (I): HA 4.036 4.036 4.257 -0.221 RESID 243 (I): C 177.737 177.737 178.137 -0.400 RESID 243 (I): CA 60.437 60.437 62.291 -1.854 RESID 243 (I): CB 36.660 36.660 37.294 -0.634 RESID 243 (I): H 7.340 7.340 7.608 -0.268 RESID 244 (R): N 122.334 122.334 120.531 1.803 RESID 244 (R): HA 3.808 3.808 3.982 -0.174 RESID 244 (R): C 178.608 178.608 178.436 0.172 RESID 244 (R): CA 59.752 59.752 59.308 0.444 RESID 244 (R): CB 29.486 29.486 29.571 -0.085 RESID 244 (R): H 8.208 8.208 8.804 -0.596 RESID 245 (R): N 115.739 115.739 117.766 -2.027 RESID 245 (R): CA 58.885 58.885 57.994 0.891 RESID 245 (R): H 7.732 7.732 7.505 0.227 RESID 246 (I): N 113.896 113.896 118.095 -4.199 RESID 246 (I): HA 4.330 4.330 4.020 0.310 RESID 246 (I): C 177.557 177.557 177.212 0.345 RESID 246 (I): CA 62.858 62.858 63.038 -0.180 RESID 246 (I): CB 38.617 38.617 39.078 -0.461 RESID 246 (I): H 7.475 7.475 7.324 0.151 RESID 247 (S): N 116.318 116.318 115.793 0.525 RESID 247 (S): HA 4.166 4.166 3.130 1.036 RESID 247 (S): C 175.173 175.173 176.164 -0.991 RESID 247 (S): CA 61.305 61.305 61.325 -0.020 RESID 247 (S): CB 62.915 62.915 62.968 -0.053 RESID 247 (S): H 7.880 7.880 8.358 -0.478 RESID 248 (S): N 115.771 115.771 114.410 1.361 RESID 248 (S): HA 4.115 4.115 4.216 -0.101 RESID 248 (S): C 174.839 174.839 174.840 -0.001 RESID 248 (S): CA 60.666 60.666 60.197 0.469 RESID 248 (S): CB 62.702 62.702 62.985 -0.283 RESID 248 (S): H 7.752 7.752 7.598 0.154 RESID 249 (R): N 119.130 119.130 121.096 -1.966 RESID 249 (R): HA 4.350 4.350 4.245 0.105 RESID 249 (R): C 175.275 175.275 177.396 -2.121 RESID 249 (R): CA 56.464 56.464 56.864 -0.400 RESID 249 (R): CB 30.764 30.764 31.149 -0.385 RESID 249 (R): H 7.372 7.372 7.227 0.145 RESID 250 (Y): N 119.130 119.130 118.342 0.788 RESID 250 (Y): HA 4.620 4.620 4.684 -0.064 RESID 250 (Y): CA 56.647 56.647 54.100 2.547 RESID 250 (Y): CB 37.965 37.965 36.292 1.673 RESID 250 (Y): H 7.530 7.530 6.952 0.578 RESID 251 (S): HA 4.100 4.100 4.258 -0.158 RESID 251 (S): C 175.583 175.583 175.081 0.502 RESID 251 (S): CA 60.670 60.670 59.387 1.283 RESID 251 (S): CB 62.700 62.700 63.166 -0.466 RESID 252 (Q): N 121.396 121.396 124.821 -3.425 RESID 252 (Q): HA 4.140 4.140 4.327 -0.187 RESID 252 (Q): C 177.480 177.480 175.842 1.638 RESID 252 (Q): CA 59.204 59.204 56.736 2.468 RESID 252 (Q): CB 26.877 26.877 29.739 -2.862 RESID 252 (Q): H 9.316 9.316 8.797 0.519 RESID 253 (V): N 117.255 117.255 119.234 -1.979 RESID 253 (V): HA 3.768 3.768 4.153 -0.385 RESID 253 (V): C 176.352 176.352 176.813 -0.461 RESID 253 (V): CA 64.639 64.639 62.188 2.451 RESID 253 (V): CB 30.464 30.464 31.227 -0.763 RESID 253 (V): H 7.540 7.540 8.305 -0.765 RESID 254 (G): N 113.552 113.552 107.085 6.467 RESID 254 (G): C 174.705 174.705 174.273 0.432 RESID 254 (G): CA 44.813 44.813 46.502 -1.688 RESID 254 (G): H 8.972 8.972 8.180 0.792 RESID 255 (T): N 108.544 108.544 113.512 -4.968 RESID 255 (T): HA 4.470 4.470 4.507 -0.037 RESID 255 (T): C 177.022 177.022 173.274 3.748 RESID 255 (T): CA 61.930 61.930 61.082 0.848 RESID 255 (T): CB 70.834 70.834 70.634 0.200 RESID 255 (T): H 7.520 7.520 7.489 0.031 RESID 256 (Q): N 119.130 119.130 122.405 -3.275 RESID 256 (Q): HA 4.800 4.800 4.637 0.163 RESID 256 (Q): C 174.198 174.198 173.657 0.541 RESID 256 (Q): CA 54.135 54.135 55.021 -0.886 RESID 256 (Q): CB 32.473 32.473 29.378 3.095 RESID 256 (Q): H 8.101 8.101 8.691 -0.590 RESID 257 (E): N 123.271 123.271 123.882 -0.611 RESID 257 (E): HA 4.770 4.770 4.637 0.133 RESID 257 (E): C 175.326 175.326 174.858 0.468 RESID 257 (E): CA 57.743 57.743 55.985 1.758 RESID 257 (E): CB 29.486 29.486 33.468 -3.982 RESID 257 (E): H 9.027 9.027 8.608 0.419 RESID 258 (C): N 121.396 121.396 119.747 1.649 RESID 258 (C): HA 5.250 5.250 5.692 -0.442 RESID 258 (C): C 172.121 172.121 172.971 -0.850 RESID 258 (C): CA 57.103 57.103 56.250 0.853 RESID 258 (C): CB 31.443 31.443 32.557 -1.114 RESID 258 (C): H 8.492 8.492 8.496 -0.004 RESID 259 (A): N 121.396 121.396 122.442 -1.046 RESID 259 (A): HA 5.613 5.613 5.299 0.314 RESID 259 (A): C 175.788 175.788 175.637 0.151 RESID 259 (A): CA 50.116 50.116 50.491 -0.375 RESID 259 (A): CB 23.616 23.616 22.688 0.928 RESID 259 (A): H 9.405 9.405 8.532 0.873 RESID 260 (I): N 118.552 118.552 120.187 -1.635 RESID 260 (I): HA 5.087 5.087 4.671 0.416 RESID 260 (I): C 176.096 176.096 175.402 0.694 RESID 260 (I): CA 59.478 59.478 60.405 -0.927 RESID 260 (I): CB 39.922 39.922 39.881 0.041 RESID 260 (I): H 8.916 8.916 9.093 -0.177 RESID 261 (V): N 130.115 130.115 122.522 7.593 RESID 261 (V): HA 4.241 4.241 5.457 -1.216 RESID 261 (V): C 172.916 172.916 175.145 -2.229 RESID 261 (V): CA 61.259 61.259 59.577 1.682 RESID 261 (V): CB 33.399 33.399 34.793 -1.394 RESID 261 (V): H 8.961 8.961 9.238 -0.277 RESID 262 (E): N 127.615 127.615 124.851 2.764 RESID 262 (E): HA 5.036 5.036 4.872 0.164 RESID 262 (E): C 175.173 175.173 175.541 -0.368 RESID 262 (E): CA 54.089 54.089 54.833 -0.744 RESID 262 (E): CB 33.073 33.073 32.580 0.493 RESID 262 (E): H 8.582 8.582 8.734 -0.152 RESID 263 (F): N 126.365 126.365 123.934 2.431 RESID 263 (F): HA 4.750 4.750 4.971 -0.221 RESID 263 (F): C 175.608 175.608 177.434 -1.826 RESID 263 (F): CA 58.154 58.154 57.079 1.075 RESID 263 (F): CB 40.900 40.900 40.078 0.822 RESID 263 (F): H 8.881 8.881 9.022 -0.141 RESID 264 (E): N 119.130 119.130 120.359 -1.229 RESID 264 (E): HA 4.036 4.036 4.237 -0.201 RESID 264 (E): C 177.096 177.096 176.342 0.754 RESID 264 (E): CA 59.798 59.798 58.307 1.491 RESID 264 (E): CB 30.464 30.464 30.780 -0.316 RESID 264 (E): H 8.202 8.202 8.450 -0.248 RESID 265 (E): N 115.771 115.771 117.337 -1.566 RESID 265 (E): HA 4.830 4.830 4.494 0.336 RESID 265 (E): C 176.762 176.762 175.752 1.010 RESID 265 (E): CA 53.861 53.861 55.832 -1.971 RESID 265 (E): CB 31.769 31.769 32.144 -0.375 RESID 265 (E): H 8.793 8.793 7.896 0.897 RESID 266 (V): N 123.818 123.818 125.566 -1.748 RESID 266 (V): HA 3.572 3.572 3.662 -0.090 RESID 266 (V): C 177.096 177.096 176.694 0.402 RESID 266 (V): CA 65.690 65.690 65.341 0.349 RESID 266 (V): CB 31.443 31.443 32.148 -0.705 RESID 266 (V): H 8.857 8.857 8.946 -0.089 RESID 267 (E): N 117.919 117.919 119.806 -1.887 RESID 267 (E): HA 3.794 3.794 3.916 -0.122 RESID 267 (E): C 178.326 178.326 178.487 -0.161 RESID 267 (E): CA 60.346 60.346 60.120 0.227 RESID 267 (E): CB 28.834 28.834 28.988 -0.154 RESID 267 (E): H 8.935 8.935 7.919 1.016 RESID 268 (A): N 120.068 120.068 122.347 -2.279 RESID 268 (A): HA 3.861 3.861 4.001 -0.140 RESID 268 (A): C 177.249 177.249 179.510 -2.261 RESID 268 (A): CA 54.683 54.683 55.306 -0.623 RESID 268 (A): CB 20.355 20.355 18.409 1.946 RESID 268 (A): H 6.609 6.609 7.728 -1.119 RESID 269 (A): N 119.794 119.794 120.701 -0.907 RESID 269 (A): HA 2.975 2.975 3.571 -0.596 RESID 269 (A): C 179.249 179.249 179.329 -0.080 RESID 269 (A): CA 54.683 54.683 54.750 -0.067 RESID 269 (A): CB 17.746 17.746 18.104 -0.358 RESID 269 (A): H 6.555 6.555 7.413 -0.858 RESID 270 (I): N 116.982 116.982 117.960 -0.978 RESID 270 (I): HA 3.534 3.534 3.557 -0.023 RESID 270 (I): C 178.660 178.660 178.025 0.635 RESID 270 (I): CA 65.507 65.507 65.567 -0.060 RESID 270 (I): CB 37.965 37.965 37.717 0.248 RESID 270 (I): H 8.000 8.000 8.508 -0.508 RESID 271 (K): N 119.794 119.794 119.526 0.268 RESID 271 (K): HA 3.945 3.945 4.066 -0.121 RESID 271 (K): C 179.377 179.377 178.399 0.978 RESID 271 (K): CA 59.204 59.204 59.002 0.202 RESID 271 (K): CB 32.095 32.095 32.434 -0.339 RESID 271 (K): H 7.625 7.625 7.617 0.008 RESID 272 (A): N 123.818 123.818 122.196 1.622 RESID 272 (A): HA 2.546 2.546 3.752 -1.206 RESID 272 (A): C 175.121 175.121 179.038 -3.917 RESID 272 (A): CA 54.691 54.691 54.807 -0.116 RESID 272 (A): CB 20.028 20.028 17.892 2.136 RESID 272 (A): H 8.074 8.074 7.546 0.528 RESID 273 (H): N 118.193 118.193 119.095 -0.902 RESID 273 (H): HA 3.809 3.809 4.034 -0.225 RESID 273 (H): C 176.839 176.839 177.437 -0.598 RESID 273 (H): CA 60.620 60.620 60.469 0.151 RESID 273 (H): CB 30.464 30.464 29.989 0.475 RESID 273 (H): H 8.235 8.235 8.808 -0.573 RESID 274 (E): N 117.919 117.919 117.653 0.266 RESID 274 (E): HA 3.688 3.688 3.896 -0.208 RESID 274 (E): C 179.454 179.454 179.045 0.409 RESID 274 (E): CA 59.570 59.570 59.712 -0.141 RESID 274 (E): CB 29.160 29.160 29.286 -0.126 RESID 274 (E): H 8.402 8.402 7.770 0.632 RESID 275 (F): N 120.459 120.459 119.683 0.776 RESID 275 (F): HA 4.306 4.306 4.241 0.065 RESID 275 (F): C 177.249 177.249 177.046 0.203 RESID 275 (F): CA 60.620 60.620 60.349 0.271 RESID 275 (F): CB 39.596 39.596 39.252 0.345 RESID 275 (F): H 7.875 7.875 7.356 0.519 RESID 276 (M): N 117.646 117.646 119.984 -2.338 RESID 276 (M): HA 4.149 4.149 3.617 0.532 RESID 276 (M): C 175.429 175.429 177.748 -2.319 RESID 276 (M): CA 55.870 55.870 59.555 -3.685 RESID 276 (M): CB 30.138 30.138 33.286 -3.148 RESID 276 (M): H 7.911 7.911 8.248 -0.337 RESID 277 (I): N 121.052 121.052 117.687 3.365 RESID 277 (I): HA 3.729 3.729 3.832 -0.103 RESID 277 (I): C 178.513 178.513 178.149 0.364 RESID 277 (I): CA 64.548 64.548 63.519 1.029 RESID 277 (I): CB 37.313 37.313 35.725 1.588 RESID 277 (I): H 8.040 8.040 8.283 -0.243 RESID 278 (T): N 114.489 114.489 116.398 -1.909 RESID 278 (T): HA 3.995 3.995 4.072 -0.077 RESID 278 (T): C 175.198 175.198 175.565 -0.367 RESID 278 (T): CA 65.324 65.324 65.558 -0.234 RESID 278 (T): CB 69.110 69.110 68.552 0.559 RESID 278 (T): H 7.565 7.565 7.351 0.214 RESID 279 (E): N 121.005 121.005 119.238 1.767 RESID 279 (E): HA 4.134 4.134 4.041 0.093 RESID 279 (E): C 173.814 173.814 178.269 -4.455 RESID 279 (E): CA 57.651 57.651 58.731 -1.080 RESID 279 (E): CB 29.486 29.486 29.947 -0.461 RESID 279 (E): H 7.920 7.920 7.389 0.531 RESID 280 (S): N 112.567 112.567 113.267 -0.700 RESID 280 (S): HA 4.212 4.212 4.124 0.088 RESID 280 (S): C 177.813 177.813 175.152 2.661 RESID 280 (S): CA 56.480 56.480 60.265 -3.785 RESID 280 (S): CB 65.295 65.295 63.237 2.058 RESID 280 (S): H 7.565 7.565 8.107 -0.542 RESID 281 (Q): N 120.732 120.732 121.887 -1.155 RESID 281 (Q): HA 4.212 4.212 4.088 0.124 RESID 281 (Q): C 176.660 176.660 176.872 -0.212 RESID 281 (Q): CA 56.555 56.555 57.573 -1.018 RESID 281 (Q): CB 27.855 27.855 28.917 -1.062 RESID 281 (Q): H 7.522 7.522 7.205 0.317 RESID 282 (G): N 111.364 111.364 113.156 -1.792 RESID 282 (G): C 173.608 173.608 174.059 -0.451 RESID 282 (G): CA 45.466 45.466 45.265 0.201 RESID 282 (G): H 8.518 8.518 8.649 -0.131 RESID 283 (K): N 118.583 118.583 123.459 -4.876 RESID 283 (K): C 175.480 175.480 175.964 -0.484 RESID 283 (K): CA 55.596 55.596 54.822 0.774 RESID 283 (K): CB 33.755 33.755 33.312 0.443 RESID 283 (K): H 7.599 7.599 7.657 -0.058 RESID 284 (E): N 120.068 120.068 125.336 -5.268 RESID 284 (E): HA 4.323 4.323 4.173 0.150 RESID 284 (E): CA 56.327 56.327 57.285 -0.958 RESID 284 (E): CB 29.486 29.486 28.416 1.070 RESID 284 (E): H 8.374 8.374 8.706 -0.332 RESID 285 (N): N 120.068 120.068 117.718 2.350 RESID 285 (N): HA 4.660 4.660 5.175 -0.515 RESID 285 (N): C 174.596 174.596 174.910 -0.314 RESID 285 (N): CA 51.440 51.440 51.496 -0.056 RESID 285 (N): CB 41.226 41.226 41.123 0.103 RESID 285 (N): H 7.949 7.949 8.300 -0.351 RESID 286 (M): N 119.130 119.130 120.898 -1.768 RESID 286 (M): HA 4.398 4.398 4.375 0.023 RESID 286 (M): C 173.429 173.429 175.241 -1.812 RESID 286 (M): CA 56.236 56.236 57.222 -0.986 RESID 286 (M): CB 33.725 33.725 32.918 0.807 RESID 286 (M): H 8.199 8.199 8.638 -0.439 RESID 287 (K): N 119.130 119.130 124.184 -5.054 RESID 287 (K): HA 4.444 4.444 4.435 0.009 RESID 287 (K): C 174.070 174.070 173.157 0.913 RESID 287 (K): CA 54.500 54.500 54.119 0.381 RESID 287 (K): CB 36.660 36.660 36.578 0.082 RESID 287 (K): H 7.693 7.693 8.576 -0.883 RESID 288 (A): N 117.646 117.646 120.705 -3.059 RESID 288 (A): HA 5.800 5.800 5.029 0.771 RESID 288 (A): C 176.147 176.147 175.365 0.782 RESID 288 (A): CA 50.527 50.527 49.913 0.614 RESID 288 (A): CB 24.268 24.268 22.718 1.550 RESID 288 (A): H 8.194 8.194 7.971 0.223 RESID 289 (V): N 116.982 116.982 119.415 -2.433 RESID 289 (V): HA 4.600 4.600 4.753 -0.153 RESID 289 (V): C 173.634 173.634 173.672 -0.038 RESID 289 (V): CA 59.935 59.935 60.282 -0.347 RESID 289 (V): CB 35.682 35.682 35.583 0.099 RESID 289 (V): H 9.084 9.084 8.424 0.660 RESID 290 (L): N 127.295 127.295 127.253 0.042 RESID 290 (L): HA 4.400 4.400 4.504 -0.104 RESID 290 (L): C 176.403 176.403 176.023 0.380 RESID 290 (L): CA 54.363 54.363 54.897 -0.534 RESID 290 (L): CB 41.552 41.552 41.608 -0.056 RESID 290 (L): H 7.734 7.734 8.287 -0.553 RESID 291 (I): N 126.084 126.084 126.770 -0.686 RESID 291 (I): HA 3.810 3.810 4.451 -0.641 RESID 291 (I): C 176.711 176.711 174.068 2.643 RESID 291 (I): CA 62.219 62.219 59.235 2.984 RESID 291 (I): CB 37.639 37.639 40.979 -3.340 RESID 291 (I): H 8.189 8.189 8.996 -0.807 RESID 292 (G): N 115.427 115.427 115.134 0.293 RESID 292 (G): C 173.751 173.751 173.100 0.651 RESID 292 (G): CA 45.199 45.199 45.529 -0.330 RESID 292 (G): H 8.358 8.358 8.432 -0.074 RESID 293 (M): N 119.521 119.521 121.809 -2.288 RESID 293 (M): C 175.814 175.814 174.745 1.069 RESID 293 (M): CA 55.231 55.231 55.664 -0.433 RESID 293 (M): CB 33.114 33.114 35.881 -2.767 RESID 293 (M): H 8.286 8.286 8.296 -0.010 RESID 294 (K): CA 54.135 54.135 55.429 -1.294 RESID 294 (K): CB 32.313 32.313 32.227 0.086 RESID 294 (K): H 8.297 8.297 8.441 -0.144 N HA C CA CB H RESID 182 (P): ----- -0.024 -1.144 -0.854 -0.235 ----- RESID 183 (S): 3.182 -0.015 -1.159 -0.887 0.524 -0.149 RESID 184 (K): -8.045 -0.188 2.789 -0.741 -0.054 -0.590 RESID 185 (M): 1.334 0.153 -1.404 0.783 -0.781 0.382 RESID 186 (L): 1.702 -0.684 0.172 0.108 0.074 0.792 RESID 187 (L): 3.915 -0.779 -0.827 1.018 -1.745 0.151 RESID 188 (V): 12.200 -0.005 -0.844 1.249 -1.175 1.227 RESID 189 (Y): 9.112 -0.555 -1.883 -0.196 -1.718 0.897 RESID 190 (D): -1.577 -0.137 2.018 0.050 -1.682 0.238 RESID 191 (L): 0.327 -1.079 0.192 1.446 0.841 -0.216 RESID 192 (Y): -6.961 -0.249 0.033 0.810 -1.634 -0.223 RESID 193 (L): -1.434 0.268 1.804 0.771 -0.018 -0.605 RESID 194 (S): -3.173 0.351 ----- -3.030 1.105 0.116 RESID 195 (P): ----- 0.081 -1.272 -0.916 -0.190 ----- RESID 196 (K): 0.508 -0.161 -0.480 0.119 -0.142 -0.374 RESID 197 (L): -3.572 -0.206 0.136 -2.228 -1.080 -0.631 RESID 198 (W): 3.941 -0.443 1.039 1.472 -0.186 -0.078 RESID 199 (A): -0.903 0.558 -0.332 0.135 0.054 0.617 RESID 200 (L): 1.826 -0.177 1.096 0.309 -1.489 0.069 RESID 201 (A): -0.687 -0.516 1.830 0.901 -1.239 0.154 RESID 202 (T): -1.225 -0.404 ----- 1.514 -0.036 -0.613 RESID 206 (N): ----- 0.038 ----- -0.671 2.671 ----- RESID 207 (G): ----- ----- -0.669 -0.299 ----- ----- RESID 208 (R): 0.442 ----- -0.746 -2.232 2.419 0.481 RESID 209 (V): -0.057 0.068 -1.054 -1.700 -1.436 -0.407 RESID 210 (Q): 2.676 0.001 -1.011 0.049 -0.316 -0.191 RESID 211 (E): 0.216 ----- -1.251 0.377 5.333 0.118 RESID 212 (K): -0.810 -0.038 0.061 -0.406 -0.438 0.276 RESID 213 (V): 4.945 -0.431 -0.007 1.298 -0.457 -0.382 RESID 214 (M): -1.761 -0.268 -1.767 1.944 -1.838 0.412 RESID 215 (E): -1.127 -0.228 -0.616 0.416 -0.347 0.730 RESID 216 (H): -0.475 -0.028 -0.693 1.141 0.514 0.554 RESID 217 (L): -2.850 -0.215 ----- -0.153 0.178 -0.359 RESID 218 (L): 2.051 0.177 -2.383 2.356 -1.430 1.455 RESID 219 (K): -6.588 -0.194 0.016 -0.575 0.082 0.130 RESID 220 (L): -2.267 -0.174 0.060 -1.042 0.157 0.661 RESID 221 (F): -4.113 0.861 -0.038 0.195 0.035 -0.779 RESID 222 (G): 3.430 ----- -0.338 -1.021 ----- 0.002 RESID 223 (T): -5.054 -0.300 -0.154 -0.461 -0.251 -0.802 RESID 224 (F): -0.036 -0.767 -1.026 3.462 -0.195 0.822 RESID 225 (G): -3.628 ----- -1.719 0.496 ----- -0.576 RESID 226 (V): -1.484 -0.414 3.479 4.173 -0.013 -0.208 RESID 227 (I): 6.113 0.372 -9.028 0.162 1.962 0.560 RESID 228 (S): -0.282 0.061 1.611 -0.414 0.645 -0.169 RESID 229 (S): -1.376 0.672 0.044 -0.712 0.891 -0.013 RESID 230 (V): -3.908 0.117 -2.319 -0.305 1.651 -0.465 RESID 231 (R): -3.118 0.526 0.018 -0.565 3.530 -1.022 RESID 232 (I): -1.836 0.510 1.285 -2.219 -1.946 -0.031 RESID 233 (L): 2.940 -0.202 -0.337 0.069 -1.409 0.403 RESID 234 (K): 1.434 0.048 ----- 0.098 2.195 -0.154 RESID 235 (P): ----- -0.338 -1.080 -0.211 1.082 ----- RESID 236 (G): 0.941 ----- -0.099 -0.079 ----- -0.090 RESID 237 (R): -1.698 -0.452 0.443 0.343 -1.107 -0.711 RESID 238 (E): 1.462 -0.478 1.796 1.028 -2.140 0.568 RESID 239 (L): 0.291 -0.112 ----- 0.267 -0.638 0.189 RESID 240 (P): ----- -0.441 ----- 3.642 2.820 ----- RESID 241 (P): ----- ----- 0.095 -0.307 0.137 ----- RESID 242 (D): -1.929 -0.143 ----- -0.979 -1.306 0.224 RESID 243 (I): 2.400 -0.221 -0.400 -1.854 -0.634 -0.268 RESID 244 (R): 1.803 -0.174 0.172 0.444 -0.085 -0.596 RESID 245 (R): -2.027 ----- ----- 0.891 ----- 0.227 RESID 246 (I): -4.199 0.310 0.345 -0.180 -0.461 0.151 RESID 247 (S): 0.525 1.036 -0.991 -0.020 -0.053 -0.478 RESID 248 (S): 1.361 -0.101 -0.001 0.469 -0.283 0.154 RESID 249 (R): -1.966 0.105 -2.121 -0.400 -0.385 0.145 RESID 250 (Y): 0.788 -0.064 ----- 2.547 1.673 0.578 RESID 251 (S): ----- -0.158 0.502 1.283 -0.466 ----- RESID 252 (Q): -3.425 -0.187 1.638 2.468 -2.862 0.519 RESID 253 (V): -1.979 -0.385 -0.461 2.451 -0.763 -0.765 RESID 254 (G): 6.467 ----- 0.432 -1.688 ----- 0.792 RESID 255 (T): -4.968 -0.037 3.748 0.848 0.200 0.031 RESID 256 (Q): -3.275 0.163 0.541 -0.886 3.095 -0.590 RESID 257 (E): -0.611 0.133 0.468 1.758 -3.982 0.419 RESID 258 (C): 1.649 -0.442 -0.850 0.853 -1.114 -0.004 RESID 259 (A): -1.046 0.314 0.151 -0.375 0.928 0.873 RESID 260 (I): -1.635 0.416 0.694 -0.927 0.041 -0.177 RESID 261 (V): 7.593 -1.216 -2.229 1.682 -1.394 -0.277 RESID 262 (E): 2.764 0.164 -0.368 -0.744 0.493 -0.152 RESID 263 (F): 2.431 -0.221 -1.826 1.075 0.822 -0.141 RESID 264 (E): -1.229 -0.201 0.754 1.491 -0.316 -0.248 RESID 265 (E): -1.566 0.336 1.010 -1.971 -0.375 0.897 RESID 266 (V): -1.748 -0.090 0.402 0.349 -0.705 -0.089 RESID 267 (E): -1.887 -0.122 -0.161 0.227 -0.154 1.016 RESID 268 (A): -2.279 -0.140 -2.261 -0.623 1.946 -1.119 RESID 269 (A): -0.907 -0.596 -0.080 -0.067 -0.358 -0.858 RESID 270 (I): -0.978 -0.023 0.635 -0.060 0.248 -0.508 RESID 271 (K): 0.268 -0.121 0.978 0.202 -0.339 0.008 RESID 272 (A): 1.622 -1.206 -3.917 -0.116 2.136 0.528 RESID 273 (H): -0.902 -0.225 -0.598 0.151 0.475 -0.573 RESID 274 (E): 0.266 -0.208 0.409 -0.141 -0.126 0.632 RESID 275 (F): 0.776 0.065 0.203 0.271 0.345 0.519 RESID 276 (M): -2.338 0.532 -2.319 -3.685 -3.148 -0.337 RESID 277 (I): 3.365 -0.103 0.364 1.029 1.588 -0.243 RESID 278 (T): -1.909 -0.077 -0.367 -0.234 0.559 0.214 RESID 279 (E): 1.767 0.093 -4.455 -1.080 -0.461 0.531 RESID 280 (S): -0.700 0.088 2.661 -3.785 2.058 -0.542 RESID 281 (Q): -1.155 0.124 -0.212 -1.018 -1.062 0.317 RESID 282 (G): -1.792 ----- -0.451 0.201 ----- -0.131 RESID 283 (K): -4.876 ----- -0.484 0.774 0.443 -0.058 RESID 284 (E): -5.268 0.150 ----- -0.958 1.070 -0.332 RESID 285 (N): 2.350 -0.515 -0.314 -0.056 0.103 -0.351 RESID 286 (M): -1.768 0.023 -1.812 -0.986 0.807 -0.439 RESID 287 (K): -5.054 0.009 0.913 0.381 0.082 -0.883 RESID 288 (A): -3.059 0.771 0.782 0.614 1.550 0.223 RESID 289 (V): -2.433 -0.153 -0.038 -0.347 0.099 0.660 RESID 290 (L): 0.042 -0.104 0.380 -0.534 -0.056 -0.553 RESID 291 (I): -0.686 -0.641 2.643 2.984 -3.340 -0.807 RESID 292 (G): 0.293 ----- 0.651 -0.330 ----- -0.074 RESID 293 (M): -2.288 ----- 1.069 -0.433 -2.767 -0.010 RESID 294 (K): ----- ----- ----- -1.294 0.086 -0.144 DATA CS_STAT_INFO N RMS: 3.203 ppm Count: 102 Average Difference: 0.369 +/- 3.197 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 109 Average Difference: 0.070 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.638 ppm Count: 98 Average Difference: 0.202 +/- 1.634 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 111 Average Difference: -0.094 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 103 Average Difference: 0.045 +/- 1.445 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 103 Average Difference: -0.002 +/- 0.522 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 123.181 0.637 RESID 181 (L): HA 4.556 4.556 4.644 -0.088 RESID 181 (L): CA 54.450 54.450 53.458 0.992 RESID 181 (L): CB 41.878 41.878 42.556 -0.678 RESID 181 (L): H 8.061 8.061 8.318 -0.257 RESID 182 (P): HA 4.314 4.314 4.403 -0.089 RESID 182 (P): C 175.737 175.737 175.987 -0.250 RESID 182 (P): CA 63.022 63.022 64.071 -1.049 RESID 182 (P): CB 32.040 32.040 32.427 -0.387 RESID 183 (S): N 115.771 115.771 113.252 2.519 RESID 183 (S): HA 4.518 4.518 4.639 -0.121 RESID 183 (S): C 171.762 171.762 173.265 -1.503 RESID 183 (S): CA 57.560 57.560 58.061 -0.501 RESID 183 (S): CB 65.372 65.372 65.489 -0.117 RESID 183 (S): H 7.681 7.681 7.827 -0.146 RESID 184 (K): N 115.030 115.030 122.454 -7.424 RESID 184 (K): HA 4.245 4.245 4.387 -0.142 RESID 184 (K): C 177.540 177.540 174.924 2.616 RESID 184 (K): CA 56.158 56.158 57.168 -1.010 RESID 184 (K): CB 32.747 32.747 33.320 -0.573 RESID 184 (K): H 7.898 7.898 8.507 -0.609 RESID 185 (M): N 120.834 120.834 121.185 -0.351 RESID 185 (M): HA 5.000 5.000 4.745 0.255 RESID 185 (M): C 172.762 172.762 174.403 -1.641 RESID 185 (M): CA 55.185 55.185 54.783 0.402 RESID 185 (M): CB 36.008 36.008 36.156 -0.148 RESID 185 (M): H 8.481 8.481 8.564 -0.083 RESID 186 (L): N 124.482 124.482 124.826 -0.344 RESID 186 (L): HA 4.770 4.770 5.406 -0.636 RESID 186 (L): C 174.660 174.660 174.766 -0.106 RESID 186 (L): CA 53.267 53.267 53.205 0.062 RESID 186 (L): CB 45.792 45.792 45.171 0.621 RESID 186 (L): H 8.988 8.988 8.406 0.582 RESID 187 (L): N 127.927 127.927 122.984 4.943 RESID 187 (L): HA 4.900 4.900 5.442 -0.542 RESID 187 (L): C 174.660 174.660 175.499 -0.839 RESID 187 (L): CA 53.952 53.952 52.837 1.115 RESID 187 (L): CB 42.857 42.857 44.873 -2.015 RESID 187 (L): H 8.913 8.913 8.504 0.409 RESID 188 (V): N 127.959 127.959 116.189 11.770 RESID 188 (V): HA 5.089 5.089 5.083 0.006 RESID 188 (V): C 174.814 174.814 175.378 -0.564 RESID 188 (V): CA 60.750 60.750 60.467 0.283 RESID 188 (V): CB 33.073 33.073 33.680 -0.607 RESID 188 (V): H 9.606 9.606 8.001 1.605 RESID 189 (Y): N 123.271 123.271 122.540 0.731 RESID 189 (Y): HA 5.052 5.052 4.925 0.127 RESID 189 (Y): C 172.609 172.609 176.741 -4.132 RESID 189 (Y): CA 55.825 55.825 56.805 -0.980 RESID 189 (Y): CB 38.943 38.943 40.715 -1.772 RESID 189 (Y): H 9.002 9.002 8.944 0.058 RESID 190 (D): N 120.068 120.068 121.991 -1.923 RESID 190 (D): HA 4.382 4.382 4.441 -0.059 RESID 190 (D): C 176.790 176.790 175.972 0.818 RESID 190 (D): CA 55.733 55.733 55.495 0.238 RESID 190 (D): CB 38.617 38.617 40.015 -1.398 RESID 190 (D): H 9.198 9.198 8.797 0.401 RESID 191 (L): N 113.315 113.315 121.101 -7.786 RESID 191 (L): HA 3.521 3.521 4.441 -0.920 RESID 191 (L): C 178.121 178.121 177.812 0.309 RESID 191 (L): CA 58.199 58.199 56.685 1.514 RESID 191 (L): CB 41.878 41.878 41.965 -0.087 RESID 191 (L): H 8.081 8.081 8.024 0.057 RESID 192 (Y): N 110.419 110.419 120.829 -10.410 RESID 192 (Y): HA 4.270 4.270 4.344 -0.074 RESID 192 (Y): C 175.506 175.506 176.354 -0.848 RESID 192 (Y): CA 58.291 58.291 61.042 -2.751 RESID 192 (Y): CB 36.008 36.008 38.642 -2.634 RESID 192 (Y): H 7.736 7.736 8.250 -0.514 RESID 193 (L): N 118.193 118.193 116.763 1.430 RESID 193 (L): HA 4.224 4.224 4.131 0.093 RESID 193 (L): C 177.967 177.967 176.092 1.875 RESID 193 (L): CA 54.865 54.865 54.678 0.187 RESID 193 (L): CB 41.226 41.226 41.542 -0.316 RESID 193 (L): H 7.306 7.306 7.750 -0.444 RESID 194 (S): N 113.458 113.458 117.670 -4.212 RESID 194 (S): HA 4.900 4.900 4.634 0.266 RESID 194 (S): CA 55.011 55.011 57.221 -2.210 RESID 194 (S): CB 64.197 64.197 63.508 0.689 RESID 194 (S): H 7.501 7.501 7.357 0.144 RESID 195 (P): HA 4.195 4.195 4.201 -0.006 RESID 195 (P): C 175.762 175.762 177.186 -1.424 RESID 195 (P): CA 64.441 64.441 65.346 -0.905 RESID 195 (P): CB 31.769 31.769 32.124 -0.355 RESID 196 (K): N 115.802 115.802 114.693 1.109 RESID 196 (K): HA 4.045 4.045 4.133 -0.088 RESID 196 (K): C 177.513 177.513 178.055 -0.542 RESID 196 (K): CA 57.575 57.575 58.082 -0.507 RESID 196 (K): CB 32.095 32.095 32.187 -0.092 RESID 196 (K): H 7.687 7.687 8.046 -0.359 RESID 197 (L): N 117.646 117.646 119.917 -2.271 RESID 197 (L): HA 4.130 4.130 4.102 0.028 RESID 197 (L): C 177.865 177.865 177.059 0.806 RESID 197 (L): CA 55.596 55.596 58.197 -2.601 RESID 197 (L): CB 41.552 41.552 42.626 -1.074 RESID 197 (L): H 7.414 7.414 7.921 -0.507 RESID 198 (W): N 119.794 119.794 115.870 3.924 RESID 198 (W): HA 4.474 4.474 4.712 -0.238 RESID 198 (W): C 177.813 177.813 176.693 1.120 RESID 198 (W): CA 59.204 59.204 57.627 1.577 RESID 198 (W): CB 28.834 28.834 29.576 -0.742 RESID 198 (W): H 7.758 7.758 7.737 0.021 RESID 199 (A): N 120.459 120.459 121.462 -1.003 RESID 199 (A): HA 3.924 3.924 3.393 0.531 RESID 199 (A): C 177.201 177.201 177.385 -0.184 RESID 199 (A): CA 53.587 53.587 53.365 0.222 RESID 199 (A): CB 18.072 18.072 18.360 -0.288 RESID 199 (A): H 7.777 7.777 7.116 0.661 RESID 200 (L): N 117.255 117.255 115.590 1.665 RESID 200 (L): HA 4.151 4.151 4.425 -0.274 RESID 200 (L): C 176.813 176.813 175.579 1.234 RESID 200 (L): CA 55.322 55.322 55.174 0.148 RESID 200 (L): CB 41.878 41.878 43.661 -1.783 RESID 200 (L): H 7.697 7.697 7.608 0.089 RESID 201 (A): N 121.005 121.005 120.840 0.165 RESID 201 (A): HA 4.052 4.052 4.561 -0.509 RESID 201 (A): C 178.326 178.326 175.346 2.980 RESID 201 (A): CA 52.491 52.491 51.804 0.687 RESID 201 (A): CB 19.050 19.050 20.082 -1.032 RESID 201 (A): H 7.540 7.540 7.251 0.289 RESID 202 (T): N 113.505 113.505 112.672 0.833 RESID 202 (T): HA 4.387 4.387 4.705 -0.318 RESID 202 (T): CA 60.118 60.118 58.114 2.004 RESID 202 (T): CB 69.218 69.218 70.280 -1.062 RESID 202 (T): H 7.554 7.554 7.976 -0.422 RESID 206 (N): HA 4.760 4.760 4.525 0.235 RESID 206 (N): CA 52.530 52.530 54.264 -1.734 RESID 206 (N): CB 41.380 41.380 38.742 2.638 RESID 207 (G): C 173.788 173.788 174.412 -0.624 RESID 207 (G): CA 45.097 45.097 45.212 -0.115 RESID 208 (R): N 120.021 120.021 119.962 0.059 RESID 208 (R): C 176.737 176.737 177.721 -0.984 RESID 208 (R): CA 54.980 54.980 56.829 -1.849 RESID 208 (R): CB 33.065 33.065 31.054 2.011 RESID 208 (R): H 8.282 8.282 7.928 0.354 RESID 209 (V): N 120.068 120.068 119.726 0.342 RESID 209 (V): HA 3.751 3.751 3.736 0.015 RESID 209 (V): C 176.839 176.839 178.221 -1.382 RESID 209 (V): CA 65.005 65.005 65.982 -0.977 RESID 209 (V): CB 30.138 30.138 31.700 -1.562 RESID 209 (V): H 8.003 8.003 8.669 -0.666 RESID 210 (Q): N 121.364 121.364 118.773 2.591 RESID 210 (Q): HA 3.990 3.990 4.042 -0.052 RESID 210 (Q): C 177.608 177.608 178.502 -0.894 RESID 210 (Q): CA 59.707 59.707 59.630 0.077 RESID 210 (Q): CB 27.855 27.855 28.126 -0.271 RESID 210 (Q): H 8.416 8.416 8.694 -0.278 RESID 211 (E): N 119.489 119.489 118.948 0.541 RESID 211 (E): C 177.788 177.788 178.920 -1.132 RESID 211 (E): CA 59.387 59.387 58.965 0.422 RESID 211 (E): CB 34.930 34.930 29.698 5.232 RESID 211 (E): H 8.258 8.258 8.143 0.115 RESID 212 (K): N 118.864 118.864 120.534 -1.670 RESID 212 (K): HA 3.934 3.934 4.075 -0.141 RESID 212 (K): C 179.249 179.249 178.948 0.301 RESID 212 (K): CA 59.296 59.296 59.607 -0.311 RESID 212 (K): CB 32.421 32.421 32.372 0.049 RESID 212 (K): H 7.765 7.765 7.515 0.250 RESID 213 (V): N 121.662 121.662 120.007 1.655 RESID 213 (V): HA 3.505 3.505 3.741 -0.236 RESID 213 (V): C 177.634 177.634 177.023 0.611 RESID 213 (V): CA 66.905 66.905 66.425 0.480 RESID 213 (V): CB 31.443 31.443 32.200 -0.757 RESID 213 (V): H 8.085 8.085 8.373 -0.288 RESID 214 (M): N 117.927 117.927 118.820 -0.893 RESID 214 (M): HA 3.676 3.676 3.925 -0.249 RESID 214 (M): C 176.813 176.813 178.172 -1.359 RESID 214 (M): CA 61.112 61.112 59.465 1.647 RESID 214 (M): CB 29.812 29.812 32.435 -2.623 RESID 214 (M): H 8.297 8.297 7.850 0.447 RESID 215 (E): N 117.912 117.912 119.017 -1.105 RESID 215 (E): HA 3.674 3.674 3.946 -0.272 RESID 215 (E): C 178.224 178.224 178.720 -0.496 RESID 215 (E): CA 59.707 59.707 59.609 0.098 RESID 215 (E): CB 29.160 29.160 29.648 -0.488 RESID 215 (E): H 8.405 8.405 7.719 0.686 RESID 216 (H): N 118.381 118.381 118.974 -0.593 RESID 216 (H): HA 4.234 4.234 4.342 -0.108 RESID 216 (H): C 177.506 177.506 177.873 -0.367 RESID 216 (H): CA 60.031 60.031 59.127 0.904 RESID 216 (H): CB 30.464 30.464 29.879 0.585 RESID 216 (H): H 7.967 7.967 7.704 0.263 RESID 217 (L): N 117.209 117.209 119.439 -2.230 RESID 217 (L): HA 3.890 3.890 3.957 -0.067 RESID 217 (L): CA 57.895 57.895 57.635 0.260 RESID 217 (L): CB 41.552 41.552 41.369 0.183 RESID 217 (L): H 8.273 8.273 8.355 -0.082 RESID 218 (L): N 122.302 122.302 120.264 2.038 RESID 218 (L): HA 4.009 4.009 3.786 0.223 RESID 218 (L): C 177.096 177.096 178.607 -1.511 RESID 218 (L): CA 60.750 60.750 58.747 2.003 RESID 218 (L): CB 39.269 39.269 41.683 -2.414 RESID 218 (L): H 9.017 9.017 7.288 1.729 RESID 219 (K): N 112.614 112.614 118.384 -5.770 RESID 219 (K): HA 3.858 3.858 3.978 -0.120 RESID 219 (K): C 179.121 179.121 179.302 -0.181 RESID 219 (K): CA 58.573 58.573 59.548 -0.975 RESID 219 (K): CB 32.095 32.095 32.251 -0.156 RESID 219 (K): H 7.581 7.581 7.435 0.146 RESID 220 (L): N 120.068 120.068 120.794 -0.726 RESID 220 (L): HA 3.812 3.812 4.028 -0.216 RESID 220 (L): C 178.711 178.711 179.255 -0.544 RESID 220 (L): CA 57.423 57.423 57.946 -0.523 RESID 220 (L): CB 42.531 42.531 42.375 0.156 RESID 220 (L): H 8.175 8.175 7.370 0.805 RESID 221 (F): N 112.614 112.614 116.992 -4.378 RESID 221 (F): HA 4.880 4.880 3.498 1.382 RESID 221 (F): C 177.788 177.788 177.392 0.396 RESID 221 (F): CA 61.077 61.077 59.247 1.830 RESID 221 (F): CB 38.291 38.291 38.357 -0.066 RESID 221 (F): H 8.298 8.298 9.051 -0.753 RESID 222 (G): N 109.176 109.176 105.795 3.381 RESID 222 (G): C 174.890 174.890 175.167 -0.277 RESID 222 (G): CA 46.118 46.118 46.595 -0.477 RESID 222 (G): H 8.115 8.115 8.162 -0.047 RESID 223 (T): N 111.083 111.083 114.494 -3.411 RESID 223 (T): HA 3.722 3.722 3.971 -0.249 RESID 223 (T): C 175.378 175.378 175.799 -0.421 RESID 223 (T): CA 63.863 63.863 64.543 -0.680 RESID 223 (T): CB 68.684 68.684 68.846 -0.162 RESID 223 (T): H 6.838 6.838 7.402 -0.564 RESID 224 (F): N 118.193 118.193 117.442 0.751 RESID 224 (F): HA 4.208 4.208 4.832 -0.624 RESID 224 (F): C 175.198 175.198 174.741 0.457 RESID 224 (F): CA 60.026 60.026 55.909 4.117 RESID 224 (F): CB 39.269 39.269 39.343 -0.074 RESID 224 (F): H 7.551 7.551 6.893 0.658 RESID 225 (G): N 104.176 104.176 106.358 -2.182 RESID 225 (G): C 170.167 170.167 173.028 -2.861 RESID 225 (G): CA 44.487 44.487 44.801 -0.314 RESID 225 (G): H 7.402 7.402 7.073 0.329 RESID 226 (V): N 116.708 116.708 120.235 -3.527 RESID 226 (V): HA 3.904 3.904 4.126 -0.222 RESID 226 (V): C 177.044 177.044 174.933 2.111 RESID 226 (V): CA 64.045 64.045 62.429 1.616 RESID 226 (V): CB 32.421 32.421 32.245 0.176 RESID 226 (V): H 8.049 8.049 8.106 -0.057 RESID 227 (I): N 131.052 131.052 124.349 6.703 RESID 227 (I): HA 4.026 4.026 4.449 -0.423 RESID 227 (I): C 166.403 166.403 176.094 -9.691 RESID 227 (I): CA 60.848 60.848 61.369 -0.521 RESID 227 (I): CB 39.596 39.596 38.396 1.200 RESID 227 (I): H 8.704 8.704 8.382 0.322 RESID 228 (S): N 122.302 122.302 123.882 -1.580 RESID 228 (S): HA 4.400 4.400 4.455 -0.055 RESID 228 (S): C 176.147 176.147 174.420 1.727 RESID 228 (S): CA 59.492 59.492 60.163 -0.671 RESID 228 (S): CB 64.649 64.649 63.954 0.695 RESID 228 (S): H 8.995 8.995 9.092 -0.097 RESID 229 (S): N 112.301 112.301 114.191 -1.890 RESID 229 (S): HA 5.201 5.201 4.493 0.708 RESID 229 (S): C 171.891 171.891 171.940 -0.049 RESID 229 (S): CA 57.651 57.651 58.517 -0.866 RESID 229 (S): CB 65.159 65.159 64.452 0.707 RESID 229 (S): H 7.565 7.565 7.455 0.110 RESID 230 (V): N 120.457 120.457 124.628 -4.171 RESID 230 (V): HA 4.950 4.950 4.682 0.268 RESID 230 (V): C 172.891 172.891 175.166 -2.275 RESID 230 (V): CA 60.848 60.848 61.517 -0.669 RESID 230 (V): CB 35.030 35.030 33.244 1.786 RESID 230 (V): H 8.145 8.145 8.516 -0.371 RESID 231 (R): N 124.802 124.802 128.797 -3.995 RESID 231 (R): HA 5.161 5.161 4.604 0.557 RESID 231 (R): C 174.634 174.634 174.920 -0.286 RESID 231 (R): CA 54.317 54.317 54.650 -0.333 RESID 231 (R): CB 34.704 34.704 31.048 3.656 RESID 231 (R): H 8.307 8.307 9.276 -0.969 RESID 232 (I): N 124.177 124.177 122.323 1.854 RESID 232 (I): HA 4.720 4.720 4.338 0.382 RESID 232 (I): C 175.403 175.403 175.369 0.034 RESID 232 (I): CA 58.216 58.216 60.081 -1.865 RESID 232 (I): CB 37.965 37.965 38.341 -0.376 RESID 232 (I): H 8.624 8.624 8.561 0.063 RESID 233 (L): N 130.150 130.150 125.203 4.947 RESID 233 (L): HA 4.730 4.730 4.893 -0.163 RESID 233 (L): C 175.096 175.096 175.449 -0.353 RESID 233 (L): CA 53.404 53.404 53.603 -0.199 RESID 233 (L): CB 42.205 42.205 43.574 -1.369 RESID 233 (L): H 9.283 9.283 8.935 0.348 RESID 234 (K): N 123.239 123.239 124.512 -1.273 RESID 234 (K): HA 4.639 4.639 4.585 0.054 RESID 234 (K): CA 53.404 53.404 53.645 -0.241 RESID 234 (K): CB 33.399 33.399 33.120 0.279 RESID 234 (K): H 8.420 8.420 8.626 -0.206 RESID 235 (P): HA 3.893 3.893 4.300 -0.407 RESID 235 (P): C 177.019 177.019 177.418 -0.399 RESID 235 (P): CA 63.550 63.550 63.461 0.089 RESID 235 (P): CB 32.747 32.747 32.119 0.628 RESID 236 (G): N 110.426 110.426 109.211 1.215 RESID 236 (G): C 174.112 174.112 174.230 -0.118 RESID 236 (G): CA 45.466 45.466 46.032 -0.566 RESID 236 (G): H 8.623 8.623 8.761 -0.138 RESID 237 (R): N 118.583 118.583 120.618 -2.035 RESID 237 (R): HA 4.113 4.113 4.529 -0.416 RESID 237 (R): C 176.096 176.096 175.893 0.203 RESID 237 (R): CA 56.820 56.820 56.284 0.536 RESID 237 (R): CB 31.116 31.116 32.165 -1.049 RESID 237 (R): H 7.355 7.355 7.733 -0.378 RESID 238 (E): N 122.334 122.334 120.717 1.617 RESID 238 (E): HA 4.059 4.059 4.533 -0.474 RESID 238 (E): C 176.455 176.455 174.829 1.626 RESID 238 (E): CA 57.012 57.012 56.276 0.736 RESID 238 (E): CB 29.812 29.812 31.368 -1.556 RESID 238 (E): H 8.593 8.593 8.233 0.360 RESID 239 (L): N 126.357 126.357 125.794 0.563 RESID 239 (L): HA 4.650 4.650 4.786 -0.136 RESID 239 (L): CA 52.125 52.125 51.630 0.495 RESID 239 (L): CB 43.183 43.183 43.443 -0.260 RESID 239 (L): H 8.577 8.577 8.299 0.278 RESID 240 (P): HA 4.261 4.261 4.734 -0.473 RESID 240 (P): CA 65.000 65.000 61.709 3.292 RESID 240 (P): CB 34.052 34.052 31.155 2.897 RESID 241 (P): C 178.352 178.352 178.693 -0.341 RESID 241 (P): CA 65.470 65.470 65.845 -0.375 RESID 241 (P): CB 31.830 31.830 31.738 0.092 RESID 242 (D): N 115.107 115.107 116.508 -1.401 RESID 242 (D): HA 4.286 4.286 4.369 -0.083 RESID 242 (D): CA 56.555 56.555 58.146 -1.591 RESID 242 (D): CB 39.269 39.269 40.602 -1.333 RESID 242 (D): H 8.947 8.947 8.699 0.248 RESID 243 (I): N 117.646 117.646 115.597 2.049 RESID 243 (I): HA 4.036 4.036 4.199 -0.163 RESID 243 (I): C 177.737 177.737 177.628 0.109 RESID 243 (I): CA 60.437 60.437 61.194 -0.757 RESID 243 (I): CB 36.660 36.660 36.846 -0.186 RESID 243 (I): H 7.340 7.340 7.739 -0.399 RESID 244 (R): N 122.334 122.334 122.145 0.189 RESID 244 (R): HA 3.808 3.808 3.979 -0.171 RESID 244 (R): C 178.608 178.608 178.159 0.449 RESID 244 (R): CA 59.752 59.752 59.695 0.057 RESID 244 (R): CB 29.486 29.486 30.158 -0.672 RESID 244 (R): H 8.208 8.208 8.428 -0.220 RESID 245 (R): N 115.739 115.739 116.464 -0.725 RESID 245 (R): CA 58.885 58.885 58.999 -0.114 RESID 245 (R): H 7.732 7.732 7.773 -0.041 RESID 246 (I): N 113.896 113.896 116.400 -2.504 RESID 246 (I): HA 4.330 4.330 4.096 0.234 RESID 246 (I): C 177.557 177.557 177.530 0.027 RESID 246 (I): CA 62.858 62.858 64.463 -1.605 RESID 246 (I): CB 38.617 38.617 38.116 0.501 RESID 246 (I): H 7.475 7.475 7.395 0.080 RESID 247 (S): N 116.318 116.318 116.854 -0.536 RESID 247 (S): HA 4.166 4.166 3.225 0.941 RESID 247 (S): C 175.173 175.173 175.820 -0.647 RESID 247 (S): CA 61.305 61.305 61.329 -0.024 RESID 247 (S): CB 62.915 62.915 62.418 0.497 RESID 247 (S): H 7.880 7.880 8.300 -0.420 RESID 248 (S): N 115.771 115.771 112.629 3.142 RESID 248 (S): HA 4.115 4.115 4.200 -0.085 RESID 248 (S): C 174.839 174.839 175.409 -0.570 RESID 248 (S): CA 60.666 60.666 59.748 0.918 RESID 248 (S): CB 62.702 62.702 63.103 -0.401 RESID 248 (S): H 7.752 7.752 7.491 0.261 RESID 249 (R): N 119.130 119.130 120.030 -0.900 RESID 249 (R): HA 4.350 4.350 4.313 0.037 RESID 249 (R): C 175.275 175.275 177.845 -2.570 RESID 249 (R): CA 56.464 56.464 57.481 -1.017 RESID 249 (R): CB 30.764 30.764 31.976 -1.212 RESID 249 (R): H 7.372 7.372 7.323 0.049 RESID 250 (Y): N 119.130 119.130 118.409 0.721 RESID 250 (Y): HA 4.620 4.620 4.795 -0.175 RESID 250 (Y): CA 56.647 56.647 54.810 1.837 RESID 250 (Y): CB 37.965 37.965 36.409 1.556 RESID 250 (Y): H 7.530 7.530 7.308 0.222 RESID 251 (S): HA 4.100 4.100 4.262 -0.162 RESID 251 (S): C 175.583 175.583 174.830 0.753 RESID 251 (S): CA 60.670 60.670 60.290 0.380 RESID 251 (S): CB 62.700 62.700 63.332 -0.632 RESID 252 (Q): N 121.396 121.396 125.168 -3.772 RESID 252 (Q): HA 4.140 4.140 4.315 -0.175 RESID 252 (Q): C 177.480 177.480 175.068 2.412 RESID 252 (Q): CA 59.204 59.204 56.656 2.548 RESID 252 (Q): CB 26.877 26.877 29.634 -2.757 RESID 252 (Q): H 9.316 9.316 9.008 0.308 RESID 253 (V): N 117.255 117.255 118.527 -1.272 RESID 253 (V): HA 3.768 3.768 4.529 -0.761 RESID 253 (V): C 176.352 176.352 176.709 -0.357 RESID 253 (V): CA 64.639 64.639 62.305 2.334 RESID 253 (V): CB 30.464 30.464 30.748 -0.284 RESID 253 (V): H 7.540 7.540 8.312 -0.772 RESID 254 (G): N 113.552 113.552 108.054 5.498 RESID 254 (G): C 174.705 174.705 174.222 0.483 RESID 254 (G): CA 44.813 44.813 46.520 -1.708 RESID 254 (G): H 8.972 8.972 8.351 0.621 RESID 255 (T): N 108.544 108.544 111.516 -2.972 RESID 255 (T): HA 4.470 4.470 4.298 0.172 RESID 255 (T): C 177.022 177.022 172.785 4.237 RESID 255 (T): CA 61.930 61.930 61.191 0.739 RESID 255 (T): CB 70.834 70.834 70.026 0.808 RESID 255 (T): H 7.520 7.520 7.423 0.097 RESID 256 (Q): N 119.130 119.130 121.239 -2.109 RESID 256 (Q): HA 4.800 4.800 4.509 0.291 RESID 256 (Q): C 174.198 174.198 173.870 0.328 RESID 256 (Q): CA 54.135 54.135 55.442 -1.307 RESID 256 (Q): CB 32.473 32.473 30.360 2.113 RESID 256 (Q): H 8.101 8.101 8.483 -0.382 RESID 257 (E): N 123.271 123.271 124.905 -1.634 RESID 257 (E): HA 4.770 4.770 4.552 0.218 RESID 257 (E): C 175.326 175.326 174.280 1.046 RESID 257 (E): CA 57.743 57.743 55.831 1.912 RESID 257 (E): CB 29.486 29.486 33.056 -3.570 RESID 257 (E): H 9.027 9.027 8.445 0.582 RESID 258 (C): N 121.396 121.396 123.002 -1.606 RESID 258 (C): HA 5.250 5.250 5.386 -0.136 RESID 258 (C): C 172.121 172.121 172.856 -0.735 RESID 258 (C): CA 57.103 57.103 57.301 -0.198 RESID 258 (C): CB 31.443 31.443 32.191 -0.748 RESID 258 (C): H 8.492 8.492 8.254 0.238 RESID 259 (A): N 121.396 121.396 124.991 -3.595 RESID 259 (A): HA 5.613 5.613 5.225 0.388 RESID 259 (A): C 175.788 175.788 175.546 0.242 RESID 259 (A): CA 50.116 50.116 49.693 0.423 RESID 259 (A): CB 23.616 23.616 22.473 1.143 RESID 259 (A): H 9.405 9.405 8.552 0.853 RESID 260 (I): N 118.552 118.552 119.020 -0.468 RESID 260 (I): HA 5.087 5.087 4.608 0.479 RESID 260 (I): C 176.096 176.096 174.567 1.529 RESID 260 (I): CA 59.478 59.478 60.400 -0.922 RESID 260 (I): CB 39.922 39.922 39.360 0.562 RESID 260 (I): H 8.916 8.916 8.892 0.024 RESID 261 (V): N 130.115 130.115 127.691 2.424 RESID 261 (V): HA 4.241 4.241 5.074 -0.833 RESID 261 (V): C 172.916 172.916 174.818 -1.902 RESID 261 (V): CA 61.259 61.259 59.553 1.706 RESID 261 (V): CB 33.399 33.399 34.458 -1.058 RESID 261 (V): H 8.961 8.961 9.390 -0.429 RESID 262 (E): N 127.615 127.615 124.195 3.420 RESID 262 (E): HA 5.036 5.036 4.582 0.454 RESID 262 (E): C 175.173 175.173 174.874 0.299 RESID 262 (E): CA 54.089 54.089 54.749 -0.660 RESID 262 (E): CB 33.073 33.073 32.303 0.770 RESID 262 (E): H 8.582 8.582 8.061 0.521 RESID 263 (F): N 126.365 126.365 123.448 2.917 RESID 263 (F): HA 4.750 4.750 5.020 -0.270 RESID 263 (F): C 175.608 175.608 177.184 -1.576 RESID 263 (F): CA 58.154 58.154 57.269 0.885 RESID 263 (F): CB 40.900 40.900 40.423 0.477 RESID 263 (F): H 8.881 8.881 8.618 0.263 RESID 264 (E): N 119.130 119.130 119.418 -0.288 RESID 264 (E): HA 4.036 4.036 4.117 -0.081 RESID 264 (E): C 177.096 177.096 176.483 0.613 RESID 264 (E): CA 59.798 59.798 59.262 0.536 RESID 264 (E): CB 30.464 30.464 30.450 0.014 RESID 264 (E): H 8.202 8.202 8.660 -0.458 RESID 265 (E): N 115.771 115.771 114.197 1.574 RESID 265 (E): HA 4.830 4.830 4.477 0.353 RESID 265 (E): C 176.762 176.762 175.325 1.437 RESID 265 (E): CA 53.861 53.861 55.503 -1.642 RESID 265 (E): CB 31.769 31.769 32.446 -0.677 RESID 265 (E): H 8.793 8.793 7.881 0.912 RESID 266 (V): N 123.818 123.818 124.539 -0.721 RESID 266 (V): HA 3.572 3.572 3.791 -0.219 RESID 266 (V): C 177.096 177.096 176.997 0.099 RESID 266 (V): CA 65.690 65.690 65.849 -0.159 RESID 266 (V): CB 31.443 31.443 32.059 -0.616 RESID 266 (V): H 8.857 8.857 8.829 0.028 RESID 267 (E): N 117.919 117.919 119.948 -2.029 RESID 267 (E): HA 3.794 3.794 4.061 -0.267 RESID 267 (E): C 178.326 178.326 178.296 0.030 RESID 267 (E): CA 60.346 60.346 59.710 0.636 RESID 267 (E): CB 28.834 28.834 28.354 0.480 RESID 267 (E): H 8.935 8.935 8.778 0.157 RESID 268 (A): N 120.068 120.068 123.044 -2.976 RESID 268 (A): HA 3.861 3.861 3.903 -0.042 RESID 268 (A): C 177.249 177.249 179.559 -2.310 RESID 268 (A): CA 54.683 54.683 54.943 -0.260 RESID 268 (A): CB 20.355 20.355 18.076 2.280 RESID 268 (A): H 6.609 6.609 7.476 -0.867 RESID 269 (A): N 119.794 119.794 120.901 -1.107 RESID 269 (A): HA 2.975 2.975 3.599 -0.624 RESID 269 (A): C 179.249 179.249 179.450 -0.201 RESID 269 (A): CA 54.683 54.683 54.747 -0.064 RESID 269 (A): CB 17.746 17.746 18.270 -0.524 RESID 269 (A): H 6.555 6.555 7.416 -0.861 RESID 270 (I): N 116.982 116.982 118.201 -1.219 RESID 270 (I): HA 3.534 3.534 3.695 -0.161 RESID 270 (I): C 178.660 178.660 178.138 0.522 RESID 270 (I): CA 65.507 65.507 65.434 0.073 RESID 270 (I): CB 37.965 37.965 37.634 0.331 RESID 270 (I): H 8.000 8.000 8.208 -0.208 RESID 271 (K): N 119.794 119.794 119.834 -0.040 RESID 271 (K): HA 3.945 3.945 3.951 -0.006 RESID 271 (K): C 179.377 179.377 178.415 0.962 RESID 271 (K): CA 59.204 59.204 59.400 -0.196 RESID 271 (K): CB 32.095 32.095 32.312 -0.217 RESID 271 (K): H 7.625 7.625 7.578 0.047 RESID 272 (A): N 123.818 123.818 120.726 3.092 RESID 272 (A): HA 2.546 2.546 3.915 -1.369 RESID 272 (A): C 175.121 175.121 178.811 -3.690 RESID 272 (A): CA 54.691 54.691 54.072 0.619 RESID 272 (A): CB 20.028 20.028 16.782 3.246 RESID 272 (A): H 8.074 8.074 7.133 0.941 RESID 273 (H): N 118.193 118.193 119.206 -1.013 RESID 273 (H): HA 3.809 3.809 3.929 -0.120 RESID 273 (H): C 176.839 176.839 177.384 -0.545 RESID 273 (H): CA 60.620 60.620 59.973 0.647 RESID 273 (H): CB 30.464 30.464 29.984 0.480 RESID 273 (H): H 8.235 8.235 8.844 -0.609 RESID 274 (E): N 117.919 117.919 118.537 -0.618 RESID 274 (E): HA 3.688 3.688 3.769 -0.081 RESID 274 (E): C 179.454 179.454 178.475 0.979 RESID 274 (E): CA 59.570 59.570 59.168 0.402 RESID 274 (E): CB 29.160 29.160 29.520 -0.360 RESID 274 (E): H 8.402 8.402 7.724 0.678 RESID 275 (F): N 120.459 120.459 121.215 -0.756 RESID 275 (F): HA 4.306 4.306 4.094 0.212 RESID 275 (F): C 177.249 177.249 177.385 -0.136 RESID 275 (F): CA 60.620 60.620 61.324 -0.704 RESID 275 (F): CB 39.596 39.596 39.033 0.563 RESID 275 (F): H 7.875 7.875 7.460 0.415 RESID 276 (M): N 117.646 117.646 118.984 -1.338 RESID 276 (M): HA 4.149 4.149 3.752 0.397 RESID 276 (M): C 175.429 175.429 178.284 -2.855 RESID 276 (M): CA 55.870 55.870 59.167 -3.297 RESID 276 (M): CB 30.138 30.138 32.964 -2.826 RESID 276 (M): H 7.911 7.911 8.671 -0.760 RESID 277 (I): N 121.052 121.052 120.439 0.613 RESID 277 (I): HA 3.729 3.729 3.442 0.287 RESID 277 (I): C 178.513 178.513 177.839 0.674 RESID 277 (I): CA 64.548 64.548 65.700 -1.152 RESID 277 (I): CB 37.313 37.313 37.590 -0.277 RESID 277 (I): H 8.040 8.040 8.605 -0.565 RESID 278 (T): N 114.489 114.489 114.689 -0.200 RESID 278 (T): HA 3.995 3.995 3.974 0.021 RESID 278 (T): C 175.198 175.198 175.805 -0.607 RESID 278 (T): CA 65.324 65.324 65.504 -0.180 RESID 278 (T): CB 69.110 69.110 68.576 0.534 RESID 278 (T): H 7.565 7.565 8.314 -0.749 RESID 279 (E): N 121.005 121.005 118.920 2.085 RESID 279 (E): HA 4.134 4.134 4.057 0.077 RESID 279 (E): C 173.814 173.814 178.157 -4.343 RESID 279 (E): CA 57.651 57.651 58.648 -0.997 RESID 279 (E): CB 29.486 29.486 29.700 -0.214 RESID 279 (E): H 7.920 7.920 7.557 0.363 RESID 280 (S): N 112.567 112.567 114.394 -1.827 RESID 280 (S): HA 4.212 4.212 4.177 0.035 RESID 280 (S): C 177.813 177.813 175.144 2.669 RESID 280 (S): CA 56.480 56.480 60.729 -4.249 RESID 280 (S): CB 65.295 65.295 63.381 1.914 RESID 280 (S): H 7.565 7.565 7.822 -0.257 RESID 281 (Q): N 120.732 120.732 120.834 -0.102 RESID 281 (Q): HA 4.212 4.212 4.047 0.165 RESID 281 (Q): C 176.660 176.660 177.304 -0.644 RESID 281 (Q): CA 56.555 56.555 58.037 -1.482 RESID 281 (Q): CB 27.855 27.855 28.959 -1.104 RESID 281 (Q): H 7.522 7.522 7.462 0.060 RESID 282 (G): N 111.364 111.364 112.450 -1.086 RESID 282 (G): C 173.608 173.608 174.129 -0.521 RESID 282 (G): CA 45.466 45.466 45.295 0.171 RESID 282 (G): H 8.518 8.518 8.643 -0.125 RESID 283 (K): N 118.583 118.583 123.766 -5.183 RESID 283 (K): C 175.480 175.480 175.544 -0.064 RESID 283 (K): CA 55.596 55.596 54.784 0.812 RESID 283 (K): CB 33.755 33.755 33.487 0.268 RESID 283 (K): H 7.599 7.599 7.835 -0.236 RESID 284 (E): N 120.068 120.068 126.629 -6.561 RESID 284 (E): HA 4.323 4.323 4.278 0.045 RESID 284 (E): CA 56.327 56.327 56.749 -0.422 RESID 284 (E): CB 29.486 29.486 28.422 1.063 RESID 284 (E): H 8.374 8.374 8.942 -0.568 RESID 285 (N): N 120.068 120.068 118.394 1.674 RESID 285 (N): HA 4.660 4.660 5.083 -0.423 RESID 285 (N): C 174.596 174.596 174.384 0.212 RESID 285 (N): CA 51.440 51.440 51.701 -0.261 RESID 285 (N): CB 41.226 41.226 41.018 0.208 RESID 285 (N): H 7.949 7.949 8.245 -0.296 RESID 286 (M): N 119.130 119.130 121.958 -2.828 RESID 286 (M): HA 4.398 4.398 4.355 0.043 RESID 286 (M): C 173.429 173.429 174.568 -1.139 RESID 286 (M): CA 56.236 56.236 57.023 -0.787 RESID 286 (M): CB 33.725 33.725 32.983 0.742 RESID 286 (M): H 8.199 8.199 8.706 -0.507 RESID 287 (K): N 119.130 119.130 123.640 -4.510 RESID 287 (K): HA 4.444 4.444 4.587 -0.143 RESID 287 (K): C 174.070 174.070 173.995 0.075 RESID 287 (K): CA 54.500 54.500 54.190 0.310 RESID 287 (K): CB 36.660 36.660 36.854 -0.194 RESID 287 (K): H 7.693 7.693 8.023 -0.330 RESID 288 (A): N 117.646 117.646 121.763 -4.117 RESID 288 (A): HA 5.800 5.800 5.290 0.510 RESID 288 (A): C 176.147 176.147 175.047 1.100 RESID 288 (A): CA 50.527 50.527 50.253 0.274 RESID 288 (A): CB 24.268 24.268 22.517 1.750 RESID 288 (A): H 8.194 8.194 8.290 -0.096 RESID 289 (V): N 116.982 116.982 120.330 -3.348 RESID 289 (V): HA 4.600 4.600 4.560 0.040 RESID 289 (V): C 173.634 173.634 173.727 -0.093 RESID 289 (V): CA 59.935 59.935 59.612 0.323 RESID 289 (V): CB 35.682 35.682 36.901 -1.219 RESID 289 (V): H 9.084 9.084 8.200 0.884 RESID 290 (L): N 127.295 127.295 127.038 0.257 RESID 290 (L): HA 4.400 4.400 4.435 -0.035 RESID 290 (L): C 176.403 176.403 175.693 0.710 RESID 290 (L): CA 54.363 54.363 54.490 -0.127 RESID 290 (L): CB 41.552 41.552 42.614 -1.062 RESID 290 (L): H 7.734 7.734 8.355 -0.621 RESID 291 (I): N 126.084 126.084 127.831 -1.747 RESID 291 (I): HA 3.810 3.810 4.515 -0.705 RESID 291 (I): C 176.711 176.711 174.382 2.329 RESID 291 (I): CA 62.219 62.219 59.255 2.964 RESID 291 (I): CB 37.639 37.639 41.184 -3.545 RESID 291 (I): H 8.189 8.189 8.962 -0.773 RESID 292 (G): N 115.427 115.427 113.860 1.567 RESID 292 (G): C 173.751 173.751 173.379 0.372 RESID 292 (G): CA 45.199 45.199 43.520 1.679 RESID 292 (G): H 8.358 8.358 8.523 -0.165 RESID 293 (M): N 119.521 119.521 119.794 -0.273 RESID 293 (M): C 175.814 175.814 175.076 0.738 RESID 293 (M): CA 55.231 55.231 55.940 -0.709 RESID 293 (M): CB 33.114 33.114 33.064 0.050 RESID 293 (M): H 8.286 8.286 8.425 -0.139 RESID 294 (K): CA 54.135 54.135 56.268 -2.133 RESID 294 (K): CB 32.313 32.313 31.160 1.153 RESID 294 (K): H 8.297 8.297 8.587 -0.290 N HA C CA CB H RESID 182 (P): ----- -0.089 -0.250 -1.049 -0.387 ----- RESID 183 (S): 2.519 -0.121 -1.503 -0.501 -0.117 -0.146 RESID 184 (K): -7.424 -0.142 2.616 -1.010 -0.573 -0.609 RESID 185 (M): -0.351 0.255 -1.641 0.402 -0.148 -0.083 RESID 186 (L): -0.344 -0.636 -0.106 0.062 0.621 0.582 RESID 187 (L): 4.943 -0.542 -0.839 1.115 -2.015 0.409 RESID 188 (V): 11.770 0.006 -0.564 0.283 -0.607 1.605 RESID 189 (Y): 0.731 0.127 -4.132 -0.980 -1.772 0.058 RESID 190 (D): -1.923 -0.059 0.818 0.238 -1.398 0.401 RESID 191 (L): -7.786 -0.920 0.309 1.514 -0.087 0.057 RESID 192 (Y): -10.410 -0.074 -0.848 -2.751 -2.634 -0.514 RESID 193 (L): 1.430 0.093 1.875 0.187 -0.316 -0.444 RESID 194 (S): -4.212 0.266 ----- -2.210 0.689 0.144 RESID 195 (P): ----- -0.006 -1.424 -0.905 -0.355 ----- RESID 196 (K): 1.109 -0.088 -0.542 -0.507 -0.092 -0.359 RESID 197 (L): -2.271 0.028 0.806 -2.601 -1.074 -0.507 RESID 198 (W): 3.924 -0.238 1.120 1.577 -0.742 0.021 RESID 199 (A): -1.003 0.531 -0.184 0.222 -0.288 0.661 RESID 200 (L): 1.665 -0.274 1.234 0.148 -1.783 0.089 RESID 201 (A): 0.165 -0.509 2.980 0.687 -1.032 0.289 RESID 202 (T): 0.833 -0.318 ----- 2.004 -1.062 -0.422 RESID 206 (N): ----- 0.235 ----- -1.734 2.638 ----- RESID 207 (G): ----- ----- -0.624 -0.115 ----- ----- RESID 208 (R): 0.059 ----- -0.984 -1.849 2.011 0.354 RESID 209 (V): 0.342 0.015 -1.382 -0.977 -1.562 -0.666 RESID 210 (Q): 2.591 -0.052 -0.894 0.077 -0.271 -0.278 RESID 211 (E): 0.541 ----- -1.132 0.422 5.232 0.115 RESID 212 (K): -1.670 -0.141 0.301 -0.311 0.049 0.250 RESID 213 (V): 1.655 -0.236 0.611 0.480 -0.757 -0.288 RESID 214 (M): -0.893 -0.249 -1.359 1.647 -2.623 0.447 RESID 215 (E): -1.105 -0.272 -0.496 0.098 -0.488 0.686 RESID 216 (H): -0.593 -0.108 -0.367 0.904 0.585 0.263 RESID 217 (L): -2.230 -0.067 ----- 0.260 0.183 -0.082 RESID 218 (L): 2.038 0.223 -1.511 2.003 -2.414 1.729 RESID 219 (K): -5.770 -0.120 -0.181 -0.975 -0.156 0.146 RESID 220 (L): -0.726 -0.216 -0.544 -0.523 0.156 0.805 RESID 221 (F): -4.378 1.382 0.396 1.830 -0.066 -0.753 RESID 222 (G): 3.381 ----- -0.277 -0.477 ----- -0.047 RESID 223 (T): -3.411 -0.249 -0.421 -0.680 -0.162 -0.564 RESID 224 (F): 0.751 -0.624 0.457 4.117 -0.074 0.658 RESID 225 (G): -2.182 ----- -2.861 -0.314 ----- 0.329 RESID 226 (V): -3.527 -0.222 2.111 1.616 0.176 -0.057 RESID 227 (I): 6.703 -0.423 -9.691 -0.521 1.200 0.322 RESID 228 (S): -1.580 -0.055 1.727 -0.671 0.695 -0.097 RESID 229 (S): -1.890 0.708 -0.049 -0.866 0.707 0.110 RESID 230 (V): -4.171 0.268 -2.275 -0.669 1.786 -0.371 RESID 231 (R): -3.995 0.557 -0.286 -0.333 3.656 -0.969 RESID 232 (I): 1.854 0.382 0.034 -1.865 -0.376 0.063 RESID 233 (L): 4.947 -0.163 -0.353 -0.199 -1.369 0.348 RESID 234 (K): -1.273 0.054 ----- -0.241 0.279 -0.206 RESID 235 (P): ----- -0.407 -0.399 0.089 0.628 ----- RESID 236 (G): 1.215 ----- -0.118 -0.566 ----- -0.138 RESID 237 (R): -2.035 -0.416 0.203 0.536 -1.049 -0.378 RESID 238 (E): 1.617 -0.474 1.626 0.736 -1.556 0.360 RESID 239 (L): 0.563 -0.136 ----- 0.495 -0.260 0.278 RESID 240 (P): ----- -0.473 ----- 3.292 2.897 ----- RESID 241 (P): ----- ----- -0.341 -0.375 0.092 ----- RESID 242 (D): -1.401 -0.083 ----- -1.591 -1.333 0.248 RESID 243 (I): 2.049 -0.163 0.109 -0.757 -0.186 -0.399 RESID 244 (R): 0.189 -0.171 0.449 0.057 -0.672 -0.220 RESID 245 (R): -0.725 ----- ----- -0.114 ----- -0.041 RESID 246 (I): -2.504 0.234 0.027 -1.605 0.501 0.080 RESID 247 (S): -0.536 0.941 -0.647 -0.024 0.497 -0.420 RESID 248 (S): 3.142 -0.085 -0.570 0.918 -0.401 0.261 RESID 249 (R): -0.900 0.037 -2.570 -1.017 -1.212 0.049 RESID 250 (Y): 0.721 -0.175 ----- 1.837 1.556 0.222 RESID 251 (S): ----- -0.162 0.753 0.380 -0.632 ----- RESID 252 (Q): -3.772 -0.175 2.412 2.548 -2.757 0.308 RESID 253 (V): -1.272 -0.761 -0.357 2.334 -0.284 -0.772 RESID 254 (G): 5.498 ----- 0.483 -1.708 ----- 0.621 RESID 255 (T): -2.972 0.172 4.237 0.739 0.808 0.097 RESID 256 (Q): -2.109 0.291 0.328 -1.307 2.113 -0.382 RESID 257 (E): -1.634 0.218 1.046 1.912 -3.570 0.582 RESID 258 (C): -1.606 -0.136 -0.735 -0.198 -0.748 0.238 RESID 259 (A): -3.595 0.388 0.242 0.423 1.143 0.853 RESID 260 (I): -0.468 0.479 1.529 -0.922 0.562 0.024 RESID 261 (V): 2.424 -0.833 -1.902 1.706 -1.058 -0.429 RESID 262 (E): 3.420 0.454 0.299 -0.660 0.770 0.521 RESID 263 (F): 2.917 -0.270 -1.576 0.885 0.477 0.263 RESID 264 (E): -0.288 -0.081 0.613 0.536 0.014 -0.458 RESID 265 (E): 1.574 0.353 1.437 -1.642 -0.677 0.912 RESID 266 (V): -0.721 -0.219 0.099 -0.159 -0.616 0.028 RESID 267 (E): -2.029 -0.267 0.030 0.636 0.480 0.157 RESID 268 (A): -2.976 -0.042 -2.310 -0.260 2.280 -0.867 RESID 269 (A): -1.107 -0.624 -0.201 -0.064 -0.524 -0.861 RESID 270 (I): -1.219 -0.161 0.522 0.073 0.331 -0.208 RESID 271 (K): -0.040 -0.006 0.962 -0.196 -0.217 0.047 RESID 272 (A): 3.092 -1.369 -3.690 0.619 3.246 0.941 RESID 273 (H): -1.013 -0.120 -0.545 0.647 0.480 -0.609 RESID 274 (E): -0.618 -0.081 0.979 0.402 -0.360 0.678 RESID 275 (F): -0.756 0.212 -0.136 -0.704 0.563 0.415 RESID 276 (M): -1.338 0.397 -2.855 -3.297 -2.826 -0.760 RESID 277 (I): 0.613 0.287 0.674 -1.152 -0.277 -0.565 RESID 278 (T): -0.200 0.021 -0.607 -0.180 0.534 -0.749 RESID 279 (E): 2.085 0.077 -4.343 -0.997 -0.214 0.363 RESID 280 (S): -1.827 0.035 2.669 -4.249 1.914 -0.257 RESID 281 (Q): -0.102 0.165 -0.644 -1.482 -1.104 0.060 RESID 282 (G): -1.086 ----- -0.521 0.171 ----- -0.125 RESID 283 (K): -5.183 ----- -0.064 0.812 0.268 -0.236 RESID 284 (E): -6.561 0.045 ----- -0.422 1.063 -0.568 RESID 285 (N): 1.674 -0.423 0.212 -0.261 0.208 -0.296 RESID 286 (M): -2.828 0.043 -1.139 -0.787 0.742 -0.507 RESID 287 (K): -4.510 -0.143 0.075 0.310 -0.194 -0.330 RESID 288 (A): -4.117 0.510 1.100 0.274 1.750 -0.096 RESID 289 (V): -3.348 0.040 -0.093 0.323 -1.219 0.884 RESID 290 (L): 0.257 -0.035 0.710 -0.127 -1.062 -0.621 RESID 291 (I): -1.747 -0.705 2.329 2.964 -3.545 -0.773 RESID 292 (G): 1.567 ----- 0.372 1.679 ----- -0.165 RESID 293 (M): -0.273 ----- 0.738 -0.709 0.050 -0.139 RESID 294 (K): ----- ----- ----- -2.133 1.153 -0.290 DATA CS_STAT_INFO N RMS: 3.114 ppm Count: 102 Average Difference: 0.542 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 109 Average Difference: 0.028 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.721 ppm Count: 98 Average Difference: 0.198 +/- 1.718 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 111 Average Difference: 0.039 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 103 Average Difference: 0.080 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 103 Average Difference: -0.001 +/- 0.505 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 123.035 0.783 RESID 181 (L): HA 4.556 4.556 4.835 -0.279 RESID 181 (L): CA 54.450 54.450 53.809 0.641 RESID 181 (L): CB 41.878 41.878 41.788 0.090 RESID 181 (L): H 8.061 8.061 7.893 0.168 RESID 182 (P): HA 4.314 4.314 4.474 -0.160 RESID 182 (P): C 175.737 175.737 176.747 -1.010 RESID 182 (P): CA 63.022 63.022 63.588 -0.566 RESID 182 (P): CB 32.040 32.040 32.359 -0.320 RESID 183 (S): N 115.771 115.771 114.025 1.746 RESID 183 (S): HA 4.518 4.518 4.553 -0.035 RESID 183 (S): C 171.762 171.762 172.674 -0.912 RESID 183 (S): CA 57.560 57.560 58.765 -1.205 RESID 183 (S): CB 65.372 65.372 65.466 -0.094 RESID 183 (S): H 7.681 7.681 7.895 -0.214 RESID 184 (K): N 115.030 115.030 122.591 -7.561 RESID 184 (K): HA 4.245 4.245 4.563 -0.318 RESID 184 (K): C 177.540 177.540 174.956 2.584 RESID 184 (K): CA 56.158 56.158 56.520 -0.362 RESID 184 (K): CB 32.747 32.747 33.078 -0.331 RESID 184 (K): H 7.898 7.898 8.381 -0.483 RESID 185 (M): N 120.834 120.834 119.536 1.298 RESID 185 (M): HA 5.000 5.000 4.846 0.154 RESID 185 (M): C 172.762 172.762 174.169 -1.407 RESID 185 (M): CA 55.185 55.185 54.144 1.041 RESID 185 (M): CB 36.008 36.008 35.685 0.323 RESID 185 (M): H 8.481 8.481 8.929 -0.448 RESID 186 (L): N 124.482 124.482 123.218 1.264 RESID 186 (L): HA 4.770 4.770 5.217 -0.447 RESID 186 (L): C 174.660 174.660 174.706 -0.046 RESID 186 (L): CA 53.267 53.267 53.300 -0.034 RESID 186 (L): CB 45.792 45.792 44.389 1.403 RESID 186 (L): H 8.988 8.988 8.213 0.775 RESID 187 (L): N 127.927 127.927 128.459 -0.532 RESID 187 (L): HA 4.900 4.900 5.558 -0.658 RESID 187 (L): C 174.660 174.660 175.064 -0.404 RESID 187 (L): CA 53.952 53.952 53.074 0.878 RESID 187 (L): CB 42.857 42.857 45.447 -2.590 RESID 187 (L): H 8.913 8.913 8.662 0.251 RESID 188 (V): N 127.959 127.959 122.137 5.822 RESID 188 (V): HA 5.089 5.089 5.515 -0.426 RESID 188 (V): C 174.814 174.814 174.931 -0.117 RESID 188 (V): CA 60.750 60.750 59.631 1.119 RESID 188 (V): CB 33.073 33.073 34.595 -1.522 RESID 188 (V): H 9.606 9.606 8.859 0.747 RESID 189 (Y): N 123.271 123.271 115.829 7.442 RESID 189 (Y): HA 5.052 5.052 5.464 -0.412 RESID 189 (Y): C 172.609 172.609 174.150 -1.541 RESID 189 (Y): CA 55.825 55.825 55.134 0.691 RESID 189 (Y): CB 38.943 38.943 40.741 -1.798 RESID 189 (Y): H 9.002 9.002 8.956 0.046 RESID 190 (D): N 120.068 120.068 121.814 -1.746 RESID 190 (D): HA 4.382 4.382 4.519 -0.138 RESID 190 (D): C 176.790 176.790 174.748 2.042 RESID 190 (D): CA 55.733 55.733 55.506 0.227 RESID 190 (D): CB 38.617 38.617 39.991 -1.374 RESID 190 (D): H 9.198 9.198 9.171 0.027 RESID 191 (L): N 113.315 113.315 114.797 -1.482 RESID 191 (L): HA 3.521 3.521 4.623 -1.102 RESID 191 (L): C 178.121 178.121 178.033 0.088 RESID 191 (L): CA 58.199 58.199 56.163 2.035 RESID 191 (L): CB 41.878 41.878 40.861 1.017 RESID 191 (L): H 8.081 8.081 8.061 0.020 RESID 192 (Y): N 110.419 110.419 118.531 -8.112 RESID 192 (Y): HA 4.270 4.270 4.497 -0.227 RESID 192 (Y): C 175.506 175.506 175.767 -0.261 RESID 192 (Y): CA 58.291 58.291 57.544 0.747 RESID 192 (Y): CB 36.008 36.008 37.687 -1.679 RESID 192 (Y): H 7.736 7.736 7.763 -0.026 RESID 193 (L): N 118.193 118.193 120.117 -1.924 RESID 193 (L): HA 4.224 4.224 3.920 0.304 RESID 193 (L): C 177.967 177.967 176.050 1.917 RESID 193 (L): CA 54.865 54.865 54.262 0.603 RESID 193 (L): CB 41.226 41.226 41.617 -0.391 RESID 193 (L): H 7.306 7.306 7.707 -0.401 RESID 194 (S): N 113.458 113.458 116.748 -3.290 RESID 194 (S): HA 4.900 4.900 4.588 0.312 RESID 194 (S): CA 55.011 55.011 57.790 -2.779 RESID 194 (S): CB 64.197 64.197 63.197 1.000 RESID 194 (S): H 7.501 7.501 7.456 0.045 RESID 195 (P): HA 4.195 4.195 4.064 0.131 RESID 195 (P): C 175.762 175.762 176.789 -1.027 RESID 195 (P): CA 64.441 64.441 64.996 -0.555 RESID 195 (P): CB 31.769 31.769 31.869 -0.100 RESID 196 (K): N 115.802 115.802 115.382 0.420 RESID 196 (K): HA 4.045 4.045 4.187 -0.142 RESID 196 (K): C 177.513 177.513 177.826 -0.313 RESID 196 (K): CA 57.575 57.575 57.483 0.092 RESID 196 (K): CB 32.095 32.095 32.383 -0.288 RESID 196 (K): H 7.687 7.687 8.004 -0.317 RESID 197 (L): N 117.646 117.646 120.163 -2.517 RESID 197 (L): HA 4.130 4.130 4.250 -0.120 RESID 197 (L): C 177.865 177.865 178.818 -0.953 RESID 197 (L): CA 55.596 55.596 57.856 -2.260 RESID 197 (L): CB 41.552 41.552 43.163 -1.611 RESID 197 (L): H 7.414 7.414 7.884 -0.470 RESID 198 (W): N 119.794 119.794 117.376 2.418 RESID 198 (W): HA 4.474 4.474 4.891 -0.417 RESID 198 (W): C 177.813 177.813 176.573 1.240 RESID 198 (W): CA 59.204 59.204 57.663 1.541 RESID 198 (W): CB 28.834 28.834 29.070 -0.236 RESID 198 (W): H 7.758 7.758 7.736 0.022 RESID 199 (A): N 120.459 120.459 121.218 -0.759 RESID 199 (A): HA 3.924 3.924 3.238 0.686 RESID 199 (A): C 177.201 177.201 177.819 -0.618 RESID 199 (A): CA 53.587 53.587 53.513 0.075 RESID 199 (A): CB 18.072 18.072 17.782 0.290 RESID 199 (A): H 7.777 7.777 7.046 0.731 RESID 200 (L): N 117.255 117.255 116.704 0.551 RESID 200 (L): HA 4.151 4.151 4.400 -0.249 RESID 200 (L): C 176.813 176.813 176.025 0.788 RESID 200 (L): CA 55.322 55.322 55.250 0.072 RESID 200 (L): CB 41.878 41.878 43.591 -1.713 RESID 200 (L): H 7.697 7.697 7.749 -0.052 RESID 201 (A): N 121.005 121.005 119.281 1.724 RESID 201 (A): HA 4.052 4.052 4.427 -0.375 RESID 201 (A): C 178.326 178.326 175.459 2.867 RESID 201 (A): CA 52.491 52.491 51.889 0.602 RESID 201 (A): CB 19.050 19.050 20.327 -1.277 RESID 201 (A): H 7.540 7.540 7.393 0.147 RESID 202 (T): N 113.505 113.505 117.949 -4.444 RESID 202 (T): HA 4.387 4.387 4.886 -0.499 RESID 202 (T): CA 60.118 60.118 60.026 0.092 RESID 202 (T): CB 69.218 69.218 69.266 -0.048 RESID 202 (T): H 7.554 7.554 8.248 -0.694 RESID 206 (N): HA 4.760 4.760 4.738 0.022 RESID 206 (N): CA 52.530 52.530 53.599 -1.069 RESID 206 (N): CB 41.380 41.380 39.492 1.888 RESID 207 (G): C 173.788 173.788 174.054 -0.266 RESID 207 (G): CA 45.097 45.097 45.009 0.088 RESID 208 (R): N 120.021 120.021 124.561 -4.540 RESID 208 (R): C 176.737 176.737 177.774 -1.037 RESID 208 (R): CA 54.980 54.980 57.287 -2.307 RESID 208 (R): CB 33.065 33.065 31.000 2.065 RESID 208 (R): H 8.282 8.282 7.988 0.294 RESID 209 (V): N 120.068 120.068 119.759 0.309 RESID 209 (V): HA 3.751 3.751 3.676 0.075 RESID 209 (V): C 176.839 176.839 177.266 -0.427 RESID 209 (V): CA 65.005 65.005 65.947 -0.942 RESID 209 (V): CB 30.138 30.138 31.941 -1.802 RESID 209 (V): H 8.003 8.003 8.763 -0.760 RESID 210 (Q): N 121.364 121.364 118.633 2.731 RESID 210 (Q): HA 3.990 3.990 3.876 0.114 RESID 210 (Q): C 177.608 177.608 178.020 -0.412 RESID 210 (Q): CA 59.707 59.707 59.404 0.303 RESID 210 (Q): CB 27.855 27.855 28.215 -0.360 RESID 210 (Q): H 8.416 8.416 8.254 0.162 RESID 211 (E): N 119.489 119.489 118.860 0.629 RESID 211 (E): C 177.788 177.788 179.153 -1.365 RESID 211 (E): CA 59.387 59.387 58.971 0.416 RESID 211 (E): CB 34.930 34.930 29.587 5.343 RESID 211 (E): H 8.258 8.258 8.240 0.018 RESID 212 (K): N 118.864 118.864 119.553 -0.689 RESID 212 (K): HA 3.934 3.934 4.116 -0.182 RESID 212 (K): C 179.249 179.249 179.101 0.148 RESID 212 (K): CA 59.296 59.296 59.334 -0.038 RESID 212 (K): CB 32.421 32.421 32.679 -0.258 RESID 212 (K): H 7.765 7.765 7.468 0.297 RESID 213 (V): N 121.662 121.662 115.743 5.919 RESID 213 (V): HA 3.505 3.505 3.868 -0.363 RESID 213 (V): C 177.634 177.634 177.634 0.000 RESID 213 (V): CA 66.905 66.905 66.070 0.835 RESID 213 (V): CB 31.443 31.443 31.480 -0.037 RESID 213 (V): H 8.085 8.085 8.370 -0.285 RESID 214 (M): N 117.927 117.927 120.389 -2.462 RESID 214 (M): HA 3.676 3.676 3.933 -0.257 RESID 214 (M): C 176.813 176.813 178.194 -1.381 RESID 214 (M): CA 61.112 61.112 59.396 1.716 RESID 214 (M): CB 29.812 29.812 32.389 -2.577 RESID 214 (M): H 8.297 8.297 7.847 0.450 RESID 215 (E): N 117.912 117.912 118.548 -0.636 RESID 215 (E): HA 3.674 3.674 3.952 -0.278 RESID 215 (E): C 178.224 178.224 178.860 -0.636 RESID 215 (E): CA 59.707 59.707 59.425 0.282 RESID 215 (E): CB 29.160 29.160 29.735 -0.575 RESID 215 (E): H 8.405 8.405 7.625 0.780 RESID 216 (H): N 118.381 118.381 119.317 -0.936 RESID 216 (H): HA 4.234 4.234 4.350 -0.116 RESID 216 (H): C 177.506 177.506 177.953 -0.447 RESID 216 (H): CA 60.031 60.031 59.182 0.849 RESID 216 (H): CB 30.464 30.464 29.913 0.551 RESID 216 (H): H 7.967 7.967 7.604 0.363 RESID 217 (L): N 117.209 117.209 119.976 -2.767 RESID 217 (L): HA 3.890 3.890 4.106 -0.216 RESID 217 (L): CA 57.895 57.895 57.766 0.129 RESID 217 (L): CB 41.552 41.552 41.746 -0.195 RESID 217 (L): H 8.273 8.273 8.504 -0.231 RESID 218 (L): N 122.302 122.302 119.901 2.401 RESID 218 (L): HA 4.009 4.009 3.767 0.242 RESID 218 (L): C 177.096 177.096 178.938 -1.842 RESID 218 (L): CA 60.750 60.750 58.442 2.308 RESID 218 (L): CB 39.269 39.269 41.536 -2.268 RESID 218 (L): H 9.017 9.017 7.451 1.566 RESID 219 (K): N 112.614 112.614 118.417 -5.803 RESID 219 (K): HA 3.858 3.858 3.988 -0.130 RESID 219 (K): C 179.121 179.121 179.075 0.046 RESID 219 (K): CA 58.573 58.573 58.647 -0.073 RESID 219 (K): CB 32.095 32.095 31.981 0.114 RESID 219 (K): H 7.581 7.581 7.385 0.196 RESID 220 (L): N 120.068 120.068 121.022 -0.954 RESID 220 (L): HA 3.812 3.812 3.880 -0.068 RESID 220 (L): C 178.711 178.711 178.845 -0.134 RESID 220 (L): CA 57.423 57.423 58.351 -0.928 RESID 220 (L): CB 42.531 42.531 42.280 0.251 RESID 220 (L): H 8.175 8.175 7.334 0.841 RESID 221 (F): N 112.614 112.614 116.650 -4.036 RESID 221 (F): HA 4.880 4.880 3.879 1.001 RESID 221 (F): C 177.788 177.788 177.831 -0.043 RESID 221 (F): CA 61.077 61.077 60.849 0.229 RESID 221 (F): CB 38.291 38.291 38.588 -0.297 RESID 221 (F): H 8.298 8.298 9.077 -0.779 RESID 222 (G): N 109.176 109.176 105.795 3.381 RESID 222 (G): C 174.890 174.890 175.621 -0.731 RESID 222 (G): CA 46.118 46.118 46.575 -0.457 RESID 222 (G): H 8.115 8.115 7.866 0.249 RESID 223 (T): N 111.083 111.083 115.948 -4.865 RESID 223 (T): HA 3.722 3.722 3.943 -0.221 RESID 223 (T): C 175.378 175.378 175.226 0.152 RESID 223 (T): CA 63.863 63.863 64.773 -0.910 RESID 223 (T): CB 68.684 68.684 68.954 -0.270 RESID 223 (T): H 6.838 6.838 7.591 -0.753 RESID 224 (F): N 118.193 118.193 114.617 3.576 RESID 224 (F): HA 4.208 4.208 4.740 -0.532 RESID 224 (F): C 175.198 175.198 175.626 -0.428 RESID 224 (F): CA 60.026 60.026 56.023 4.003 RESID 224 (F): CB 39.269 39.269 39.777 -0.508 RESID 224 (F): H 7.551 7.551 6.494 1.057 RESID 225 (G): N 104.176 104.176 109.095 -4.919 RESID 225 (G): C 170.167 170.167 173.246 -3.079 RESID 225 (G): CA 44.487 44.487 45.471 -0.984 RESID 225 (G): H 7.402 7.402 7.786 -0.384 RESID 226 (V): N 116.708 116.708 124.475 -7.767 RESID 226 (V): HA 3.904 3.904 3.661 0.243 RESID 226 (V): C 177.044 177.044 175.359 1.685 RESID 226 (V): CA 64.045 64.045 63.330 0.715 RESID 226 (V): CB 32.421 32.421 32.043 0.378 RESID 226 (V): H 8.049 8.049 8.001 0.048 RESID 227 (I): N 131.052 131.052 126.538 4.514 RESID 227 (I): HA 4.026 4.026 3.898 0.128 RESID 227 (I): C 166.403 166.403 176.029 -9.626 RESID 227 (I): CA 60.848 60.848 61.469 -0.621 RESID 227 (I): CB 39.596 39.596 37.704 1.892 RESID 227 (I): H 8.704 8.704 8.134 0.570 RESID 228 (S): N 122.302 122.302 123.122 -0.820 RESID 228 (S): HA 4.400 4.400 4.389 0.011 RESID 228 (S): C 176.147 176.147 174.580 1.567 RESID 228 (S): CA 59.492 59.492 60.078 -0.586 RESID 228 (S): CB 64.649 64.649 64.109 0.540 RESID 228 (S): H 8.995 8.995 9.318 -0.323 RESID 229 (S): N 112.301 112.301 113.357 -1.056 RESID 229 (S): HA 5.201 5.201 4.566 0.635 RESID 229 (S): C 171.891 171.891 171.893 -0.002 RESID 229 (S): CA 57.651 57.651 58.318 -0.667 RESID 229 (S): CB 65.159 65.159 64.271 0.888 RESID 229 (S): H 7.565 7.565 7.628 -0.063 RESID 230 (V): N 120.457 120.457 124.677 -4.220 RESID 230 (V): HA 4.950 4.950 4.817 0.133 RESID 230 (V): C 172.891 172.891 175.347 -2.456 RESID 230 (V): CA 60.848 60.848 61.439 -0.591 RESID 230 (V): CB 35.030 35.030 33.594 1.436 RESID 230 (V): H 8.145 8.145 8.590 -0.445 RESID 231 (R): N 124.802 124.802 128.020 -3.218 RESID 231 (R): HA 5.161 5.161 4.688 0.473 RESID 231 (R): C 174.634 174.634 174.834 -0.200 RESID 231 (R): CA 54.317 54.317 54.555 -0.238 RESID 231 (R): CB 34.704 34.704 30.266 4.438 RESID 231 (R): H 8.307 8.307 9.125 -0.818 RESID 232 (I): N 124.177 124.177 121.640 2.537 RESID 232 (I): HA 4.720 4.720 4.702 0.018 RESID 232 (I): C 175.403 175.403 174.877 0.526 RESID 232 (I): CA 58.216 58.216 59.477 -1.260 RESID 232 (I): CB 37.965 37.965 38.901 -0.936 RESID 232 (I): H 8.624 8.624 8.483 0.141 RESID 233 (L): N 130.150 130.150 124.956 5.194 RESID 233 (L): HA 4.730 4.730 4.864 -0.134 RESID 233 (L): C 175.096 175.096 175.993 -0.897 RESID 233 (L): CA 53.404 53.404 53.452 -0.048 RESID 233 (L): CB 42.205 42.205 42.820 -0.615 RESID 233 (L): H 9.283 9.283 8.414 0.869 RESID 234 (K): N 123.239 123.239 122.334 0.905 RESID 234 (K): HA 4.639 4.639 4.617 0.022 RESID 234 (K): CA 53.404 53.404 52.861 0.542 RESID 234 (K): CB 33.399 33.399 31.281 2.118 RESID 234 (K): H 8.420 8.420 8.467 -0.047 RESID 235 (P): HA 3.893 3.893 4.170 -0.277 RESID 235 (P): C 177.019 177.019 177.639 -0.620 RESID 235 (P): CA 63.550 63.550 63.897 -0.347 RESID 235 (P): CB 32.747 32.747 31.675 1.072 RESID 236 (G): N 110.426 110.426 109.073 1.353 RESID 236 (G): C 174.112 174.112 173.579 0.533 RESID 236 (G): CA 45.466 45.466 45.565 -0.099 RESID 236 (G): H 8.623 8.623 8.721 -0.098 RESID 237 (R): N 118.583 118.583 120.473 -1.890 RESID 237 (R): HA 4.113 4.113 4.526 -0.413 RESID 237 (R): C 176.096 176.096 175.529 0.567 RESID 237 (R): CA 56.820 56.820 55.966 0.854 RESID 237 (R): CB 31.116 31.116 32.003 -0.887 RESID 237 (R): H 7.355 7.355 8.018 -0.663 RESID 238 (E): N 122.334 122.334 120.718 1.616 RESID 238 (E): HA 4.059 4.059 4.538 -0.479 RESID 238 (E): C 176.455 176.455 174.836 1.619 RESID 238 (E): CA 57.012 57.012 56.253 0.759 RESID 238 (E): CB 29.812 29.812 31.681 -1.869 RESID 238 (E): H 8.593 8.593 8.363 0.230 RESID 239 (L): N 126.357 126.357 125.672 0.685 RESID 239 (L): HA 4.650 4.650 4.730 -0.080 RESID 239 (L): CA 52.125 52.125 51.689 0.436 RESID 239 (L): CB 43.183 43.183 43.231 -0.048 RESID 239 (L): H 8.577 8.577 8.290 0.287 RESID 240 (P): HA 4.261 4.261 4.692 -0.431 RESID 240 (P): CA 65.000 65.000 61.387 3.613 RESID 240 (P): CB 34.052 34.052 31.146 2.906 RESID 241 (P): C 178.352 178.352 178.367 -0.015 RESID 241 (P): CA 65.470 65.470 65.841 -0.371 RESID 241 (P): CB 31.830 31.830 31.741 0.090 RESID 242 (D): N 115.107 115.107 117.472 -2.365 RESID 242 (D): HA 4.286 4.286 4.453 -0.167 RESID 242 (D): CA 56.555 56.555 57.309 -0.754 RESID 242 (D): CB 39.269 39.269 40.649 -1.380 RESID 242 (D): H 8.947 8.947 8.743 0.204 RESID 243 (I): N 117.646 117.646 116.090 1.556 RESID 243 (I): HA 4.036 4.036 4.235 -0.199 RESID 243 (I): C 177.737 177.737 177.473 0.264 RESID 243 (I): CA 60.437 60.437 62.882 -2.445 RESID 243 (I): CB 36.660 36.660 37.343 -0.683 RESID 243 (I): H 7.340 7.340 7.576 -0.236 RESID 244 (R): N 122.334 122.334 119.474 2.860 RESID 244 (R): HA 3.808 3.808 3.856 -0.048 RESID 244 (R): C 178.608 178.608 177.436 1.172 RESID 244 (R): CA 59.752 59.752 59.460 0.292 RESID 244 (R): CB 29.486 29.486 29.846 -0.360 RESID 244 (R): H 8.208 8.208 8.439 -0.231 RESID 245 (R): N 115.739 115.739 117.636 -1.897 RESID 245 (R): CA 58.885 58.885 58.256 0.629 RESID 245 (R): H 7.732 7.732 7.455 0.277 RESID 246 (I): N 113.896 113.896 118.901 -5.005 RESID 246 (I): HA 4.330 4.330 3.954 0.376 RESID 246 (I): C 177.557 177.557 177.071 0.486 RESID 246 (I): CA 62.858 62.858 63.542 -0.684 RESID 246 (I): CB 38.617 38.617 38.716 -0.099 RESID 246 (I): H 7.475 7.475 7.400 0.075 RESID 247 (S): N 116.318 116.318 114.989 1.329 RESID 247 (S): HA 4.166 4.166 3.172 0.994 RESID 247 (S): C 175.173 175.173 175.508 -0.335 RESID 247 (S): CA 61.305 61.305 61.226 0.079 RESID 247 (S): CB 62.915 62.915 62.834 0.081 RESID 247 (S): H 7.880 7.880 8.106 -0.226 RESID 248 (S): N 115.771 115.771 112.668 3.103 RESID 248 (S): HA 4.115 4.115 4.223 -0.108 RESID 248 (S): C 174.839 174.839 175.596 -0.757 RESID 248 (S): CA 60.666 60.666 59.422 1.244 RESID 248 (S): CB 62.702 62.702 63.134 -0.432 RESID 248 (S): H 7.752 7.752 7.662 0.090 RESID 249 (R): N 119.130 119.130 120.948 -1.818 RESID 249 (R): HA 4.350 4.350 4.223 0.127 RESID 249 (R): C 175.275 175.275 177.771 -2.496 RESID 249 (R): CA 56.464 56.464 57.154 -0.689 RESID 249 (R): CB 30.764 30.764 31.272 -0.508 RESID 249 (R): H 7.372 7.372 7.156 0.216 RESID 250 (Y): N 119.130 119.130 117.789 1.341 RESID 250 (Y): HA 4.620 4.620 4.740 -0.120 RESID 250 (Y): CA 56.647 56.647 53.999 2.648 RESID 250 (Y): CB 37.965 37.965 36.150 1.815 RESID 250 (Y): H 7.530 7.530 7.058 0.472 RESID 251 (S): HA 4.100 4.100 4.319 -0.219 RESID 251 (S): C 175.583 175.583 175.027 0.556 RESID 251 (S): CA 60.670 60.670 59.844 0.826 RESID 251 (S): CB 62.700 62.700 63.131 -0.431 RESID 252 (Q): N 121.396 121.396 124.652 -3.256 RESID 252 (Q): HA 4.140 4.140 4.347 -0.207 RESID 252 (Q): C 177.480 177.480 175.843 1.637 RESID 252 (Q): CA 59.204 59.204 56.603 2.601 RESID 252 (Q): CB 26.877 26.877 29.943 -3.066 RESID 252 (Q): H 9.316 9.316 8.762 0.554 RESID 253 (V): N 117.255 117.255 121.048 -3.793 RESID 253 (V): HA 3.768 3.768 3.964 -0.196 RESID 253 (V): C 176.352 176.352 176.391 -0.039 RESID 253 (V): CA 64.639 64.639 63.457 1.182 RESID 253 (V): CB 30.464 30.464 31.867 -1.403 RESID 253 (V): H 7.540 7.540 8.414 -0.874 RESID 254 (G): N 113.552 113.552 107.784 5.768 RESID 254 (G): C 174.705 174.705 174.480 0.225 RESID 254 (G): CA 44.813 44.813 46.381 -1.568 RESID 254 (G): H 8.972 8.972 8.338 0.634 RESID 255 (T): N 108.544 108.544 112.718 -4.174 RESID 255 (T): HA 4.470 4.470 4.543 -0.073 RESID 255 (T): C 177.022 177.022 173.316 3.706 RESID 255 (T): CA 61.930 61.930 61.680 0.250 RESID 255 (T): CB 70.834 70.834 71.073 -0.239 RESID 255 (T): H 7.520 7.520 7.557 -0.037 RESID 256 (Q): N 119.130 119.130 125.214 -6.084 RESID 256 (Q): HA 4.800 4.800 4.517 0.283 RESID 256 (Q): C 174.198 174.198 174.475 -0.277 RESID 256 (Q): CA 54.135 54.135 55.552 -1.417 RESID 256 (Q): CB 32.473 32.473 29.225 3.248 RESID 256 (Q): H 8.101 8.101 8.721 -0.620 RESID 257 (E): N 123.271 123.271 125.992 -2.721 RESID 257 (E): HA 4.770 4.770 4.576 0.194 RESID 257 (E): C 175.326 175.326 174.793 0.533 RESID 257 (E): CA 57.743 57.743 55.952 1.791 RESID 257 (E): CB 29.486 29.486 33.248 -3.762 RESID 257 (E): H 9.027 9.027 8.676 0.351 RESID 258 (C): N 121.396 121.396 123.615 -2.219 RESID 258 (C): HA 5.250 5.250 5.368 -0.118 RESID 258 (C): C 172.121 172.121 173.476 -1.355 RESID 258 (C): CA 57.103 57.103 57.709 -0.606 RESID 258 (C): CB 31.443 31.443 30.760 0.683 RESID 258 (C): H 8.492 8.492 8.320 0.172 RESID 259 (A): N 121.396 121.396 126.144 -4.748 RESID 259 (A): HA 5.613 5.613 4.969 0.644 RESID 259 (A): C 175.788 175.788 175.507 0.281 RESID 259 (A): CA 50.116 50.116 51.126 -1.010 RESID 259 (A): CB 23.616 23.616 22.564 1.052 RESID 259 (A): H 9.405 9.405 8.487 0.918 RESID 260 (I): N 118.552 118.552 122.495 -3.943 RESID 260 (I): HA 5.087 5.087 4.638 0.449 RESID 260 (I): C 176.096 176.096 174.688 1.408 RESID 260 (I): CA 59.478 59.478 58.883 0.595 RESID 260 (I): CB 39.922 39.922 38.650 1.272 RESID 260 (I): H 8.916 8.916 9.028 -0.112 RESID 261 (V): N 130.115 130.115 127.038 3.077 RESID 261 (V): HA 4.241 4.241 5.074 -0.833 RESID 261 (V): C 172.916 172.916 175.687 -2.771 RESID 261 (V): CA 61.259 61.259 60.801 0.458 RESID 261 (V): CB 33.399 33.399 34.093 -0.694 RESID 261 (V): H 8.961 8.961 9.230 -0.269 RESID 262 (E): N 127.615 127.615 125.379 2.236 RESID 262 (E): HA 5.036 5.036 4.802 0.234 RESID 262 (E): C 175.173 175.173 175.030 0.143 RESID 262 (E): CA 54.089 54.089 54.749 -0.660 RESID 262 (E): CB 33.073 33.073 31.426 1.647 RESID 262 (E): H 8.582 8.582 8.709 -0.127 RESID 263 (F): N 126.365 126.365 124.186 2.179 RESID 263 (F): HA 4.750 4.750 5.034 -0.284 RESID 263 (F): C 175.608 175.608 177.487 -1.879 RESID 263 (F): CA 58.154 58.154 56.771 1.383 RESID 263 (F): CB 40.900 40.900 40.750 0.150 RESID 263 (F): H 8.881 8.881 9.047 -0.166 RESID 264 (E): N 119.130 119.130 119.577 -0.447 RESID 264 (E): HA 4.036 4.036 4.211 -0.175 RESID 264 (E): C 177.096 177.096 176.536 0.560 RESID 264 (E): CA 59.798 59.798 58.610 1.188 RESID 264 (E): CB 30.464 30.464 30.524 -0.060 RESID 264 (E): H 8.202 8.202 8.852 -0.650 RESID 265 (E): N 115.771 115.771 115.763 0.008 RESID 265 (E): HA 4.830 4.830 4.660 0.170 RESID 265 (E): C 176.762 176.762 175.420 1.342 RESID 265 (E): CA 53.861 53.861 55.834 -1.973 RESID 265 (E): CB 31.769 31.769 32.538 -0.769 RESID 265 (E): H 8.793 8.793 7.940 0.853 RESID 266 (V): N 123.818 123.818 124.375 -0.557 RESID 266 (V): HA 3.572 3.572 3.723 -0.151 RESID 266 (V): C 177.096 177.096 176.589 0.507 RESID 266 (V): CA 65.690 65.690 65.199 0.491 RESID 266 (V): CB 31.443 31.443 32.096 -0.653 RESID 266 (V): H 8.857 8.857 8.555 0.302 RESID 267 (E): N 117.919 117.919 119.421 -1.502 RESID 267 (E): HA 3.794 3.794 4.035 -0.241 RESID 267 (E): C 178.326 178.326 178.394 -0.068 RESID 267 (E): CA 60.346 60.346 59.574 0.772 RESID 267 (E): CB 28.834 28.834 28.508 0.326 RESID 267 (E): H 8.935 8.935 8.782 0.153 RESID 268 (A): N 120.068 120.068 123.067 -2.999 RESID 268 (A): HA 3.861 3.861 3.985 -0.124 RESID 268 (A): C 177.249 177.249 179.689 -2.440 RESID 268 (A): CA 54.683 54.683 55.144 -0.461 RESID 268 (A): CB 20.355 20.355 18.336 2.019 RESID 268 (A): H 6.609 6.609 7.676 -1.067 RESID 269 (A): N 119.794 119.794 121.196 -1.402 RESID 269 (A): HA 2.975 2.975 3.833 -0.858 RESID 269 (A): C 179.249 179.249 179.899 -0.650 RESID 269 (A): CA 54.683 54.683 54.875 -0.192 RESID 269 (A): CB 17.746 17.746 17.962 -0.216 RESID 269 (A): H 6.555 6.555 7.673 -1.118 RESID 270 (I): N 116.982 116.982 118.524 -1.542 RESID 270 (I): HA 3.534 3.534 3.831 -0.297 RESID 270 (I): C 178.660 178.660 178.014 0.646 RESID 270 (I): CA 65.507 65.507 65.354 0.153 RESID 270 (I): CB 37.965 37.965 37.633 0.332 RESID 270 (I): H 8.000 8.000 8.406 -0.406 RESID 271 (K): N 119.794 119.794 119.558 0.236 RESID 271 (K): HA 3.945 3.945 3.871 0.074 RESID 271 (K): C 179.377 179.377 178.653 0.724 RESID 271 (K): CA 59.204 59.204 58.885 0.319 RESID 271 (K): CB 32.095 32.095 32.465 -0.370 RESID 271 (K): H 7.625 7.625 7.734 -0.109 RESID 272 (A): N 123.818 123.818 122.038 1.780 RESID 272 (A): HA 2.546 2.546 3.158 -0.612 RESID 272 (A): C 175.121 175.121 178.495 -3.374 RESID 272 (A): CA 54.691 54.691 54.943 -0.252 RESID 272 (A): CB 20.028 20.028 17.612 2.416 RESID 272 (A): H 8.074 8.074 8.233 -0.159 RESID 273 (H): N 118.193 118.193 117.515 0.678 RESID 273 (H): HA 3.809 3.809 4.044 -0.235 RESID 273 (H): C 176.839 176.839 177.304 -0.465 RESID 273 (H): CA 60.620 60.620 59.565 1.055 RESID 273 (H): CB 30.464 30.464 29.177 1.287 RESID 273 (H): H 8.235 8.235 8.568 -0.333 RESID 274 (E): N 117.919 117.919 118.957 -1.038 RESID 274 (E): HA 3.688 3.688 3.900 -0.212 RESID 274 (E): C 179.454 179.454 178.969 0.485 RESID 274 (E): CA 59.570 59.570 59.129 0.441 RESID 274 (E): CB 29.160 29.160 29.009 0.151 RESID 274 (E): H 8.402 8.402 6.960 1.442 RESID 275 (F): N 120.459 120.459 120.118 0.341 RESID 275 (F): HA 4.306 4.306 4.204 0.102 RESID 275 (F): C 177.249 177.249 176.856 0.393 RESID 275 (F): CA 60.620 60.620 60.870 -0.250 RESID 275 (F): CB 39.596 39.596 38.984 0.612 RESID 275 (F): H 7.875 7.875 7.175 0.700 RESID 276 (M): N 117.646 117.646 120.410 -2.764 RESID 276 (M): HA 4.149 4.149 3.604 0.545 RESID 276 (M): C 175.429 175.429 178.110 -2.681 RESID 276 (M): CA 55.870 55.870 59.277 -3.407 RESID 276 (M): CB 30.138 30.138 32.922 -2.784 RESID 276 (M): H 7.911 7.911 8.126 -0.215 RESID 277 (I): N 121.052 121.052 118.188 2.864 RESID 277 (I): HA 3.729 3.729 3.497 0.232 RESID 277 (I): C 178.513 178.513 177.538 0.975 RESID 277 (I): CA 64.548 64.548 65.387 -0.839 RESID 277 (I): CB 37.313 37.313 37.950 -0.637 RESID 277 (I): H 8.040 8.040 8.715 -0.675 RESID 278 (T): N 114.489 114.489 113.206 1.283 RESID 278 (T): HA 3.995 3.995 3.992 0.003 RESID 278 (T): C 175.198 175.198 176.769 -1.571 RESID 278 (T): CA 65.324 65.324 66.639 -1.315 RESID 278 (T): CB 69.110 69.110 68.812 0.298 RESID 278 (T): H 7.565 7.565 7.371 0.194 RESID 279 (E): N 121.005 121.005 121.724 -0.719 RESID 279 (E): HA 4.134 4.134 4.031 0.103 RESID 279 (E): C 173.814 173.814 177.586 -3.772 RESID 279 (E): CA 57.651 57.651 58.504 -0.853 RESID 279 (E): CB 29.486 29.486 29.471 0.014 RESID 279 (E): H 7.920 7.920 7.736 0.184 RESID 280 (S): N 112.567 112.567 113.559 -0.992 RESID 280 (S): HA 4.212 4.212 4.603 -0.391 RESID 280 (S): C 177.813 177.813 173.309 4.504 RESID 280 (S): CA 56.480 56.480 57.117 -0.637 RESID 280 (S): CB 65.295 65.295 63.323 1.972 RESID 280 (S): H 7.565 7.565 7.887 -0.322 RESID 281 (Q): N 120.732 120.732 120.588 0.144 RESID 281 (Q): HA 4.212 4.212 4.332 -0.120 RESID 281 (Q): C 176.660 176.660 177.695 -1.035 RESID 281 (Q): CA 56.555 56.555 56.746 -0.191 RESID 281 (Q): CB 27.855 27.855 28.388 -0.533 RESID 281 (Q): H 7.522 7.522 7.324 0.198 RESID 282 (G): N 111.364 111.364 112.965 -1.601 RESID 282 (G): C 173.608 173.608 174.342 -0.734 RESID 282 (G): CA 45.466 45.466 45.902 -0.436 RESID 282 (G): H 8.518 8.518 8.883 -0.365 RESID 283 (K): N 118.583 118.583 123.520 -4.937 RESID 283 (K): C 175.480 175.480 176.242 -0.762 RESID 283 (K): CA 55.596 55.596 54.965 0.631 RESID 283 (K): CB 33.755 33.755 33.215 0.540 RESID 283 (K): H 7.599 7.599 7.731 -0.132 RESID 284 (E): N 120.068 120.068 125.213 -5.145 RESID 284 (E): HA 4.323 4.323 4.153 0.170 RESID 284 (E): CA 56.327 56.327 57.635 -1.308 RESID 284 (E): CB 29.486 29.486 28.058 1.428 RESID 284 (E): H 8.374 8.374 8.746 -0.372 RESID 285 (N): N 120.068 120.068 117.907 2.161 RESID 285 (N): HA 4.660 4.660 5.200 -0.540 RESID 285 (N): C 174.596 174.596 174.787 -0.191 RESID 285 (N): CA 51.440 51.440 51.418 0.022 RESID 285 (N): CB 41.226 41.226 41.437 -0.211 RESID 285 (N): H 7.949 7.949 8.294 -0.345 RESID 286 (M): N 119.130 119.130 119.898 -0.768 RESID 286 (M): HA 4.398 4.398 4.259 0.139 RESID 286 (M): C 173.429 173.429 175.318 -1.889 RESID 286 (M): CA 56.236 56.236 57.553 -1.317 RESID 286 (M): CB 33.725 33.725 31.651 2.074 RESID 286 (M): H 8.199 8.199 8.588 -0.389 RESID 287 (K): N 119.130 119.130 122.759 -3.629 RESID 287 (K): HA 4.444 4.444 4.356 0.088 RESID 287 (K): C 174.070 174.070 173.885 0.185 RESID 287 (K): CA 54.500 54.500 54.126 0.374 RESID 287 (K): CB 36.660 36.660 35.883 0.777 RESID 287 (K): H 7.693 7.693 8.684 -0.991 RESID 288 (A): N 117.646 117.646 123.519 -5.873 RESID 288 (A): HA 5.800 5.800 5.593 0.207 RESID 288 (A): C 176.147 176.147 175.963 0.184 RESID 288 (A): CA 50.527 50.527 50.384 0.143 RESID 288 (A): CB 24.268 24.268 22.494 1.774 RESID 288 (A): H 8.194 8.194 8.183 0.011 RESID 289 (V): N 116.982 116.982 118.281 -1.299 RESID 289 (V): HA 4.600 4.600 4.519 0.081 RESID 289 (V): C 173.634 173.634 174.368 -0.734 RESID 289 (V): CA 59.935 59.935 59.178 0.757 RESID 289 (V): CB 35.682 35.682 35.117 0.565 RESID 289 (V): H 9.084 9.084 8.936 0.148 RESID 290 (L): N 127.295 127.295 124.222 3.073 RESID 290 (L): HA 4.400 4.400 4.378 0.022 RESID 290 (L): C 176.403 176.403 177.048 -0.645 RESID 290 (L): CA 54.363 54.363 55.068 -0.705 RESID 290 (L): CB 41.552 41.552 41.859 -0.307 RESID 290 (L): H 7.734 7.734 8.418 -0.684 RESID 291 (I): N 126.084 126.084 126.506 -0.422 RESID 291 (I): HA 3.810 3.810 4.272 -0.462 RESID 291 (I): C 176.711 176.711 175.607 1.104 RESID 291 (I): CA 62.219 62.219 59.204 3.015 RESID 291 (I): CB 37.639 37.639 36.145 1.494 RESID 291 (I): H 8.189 8.189 9.283 -1.094 RESID 292 (G): N 115.427 115.427 115.042 0.385 RESID 292 (G): C 173.751 173.751 173.006 0.745 RESID 292 (G): CA 45.199 45.199 45.515 -0.316 RESID 292 (G): H 8.358 8.358 8.500 -0.142 RESID 293 (M): N 119.521 119.521 118.166 1.355 RESID 293 (M): C 175.814 175.814 174.743 1.071 RESID 293 (M): CA 55.231 55.231 55.925 -0.694 RESID 293 (M): CB 33.114 33.114 34.151 -1.037 RESID 293 (M): H 8.286 8.286 7.867 0.419 RESID 294 (K): CA 54.135 54.135 56.344 -2.209 RESID 294 (K): CB 32.313 32.313 30.671 1.642 RESID 294 (K): H 8.297 8.297 8.438 -0.141 N HA C CA CB H RESID 182 (P): ----- -0.160 -1.010 -0.566 -0.320 ----- RESID 183 (S): 1.746 -0.035 -0.912 -1.205 -0.094 -0.214 RESID 184 (K): -7.561 -0.318 2.584 -0.362 -0.331 -0.483 RESID 185 (M): 1.298 0.154 -1.407 1.041 0.323 -0.448 RESID 186 (L): 1.264 -0.447 -0.046 -0.034 1.403 0.775 RESID 187 (L): -0.532 -0.658 -0.404 0.878 -2.590 0.251 RESID 188 (V): 5.822 -0.426 -0.117 1.119 -1.522 0.747 RESID 189 (Y): 7.442 -0.412 -1.541 0.691 -1.798 0.046 RESID 190 (D): -1.746 -0.138 2.042 0.227 -1.374 0.027 RESID 191 (L): -1.482 -1.102 0.088 2.035 1.017 0.020 RESID 192 (Y): -8.112 -0.227 -0.261 0.747 -1.679 -0.026 RESID 193 (L): -1.924 0.304 1.917 0.603 -0.391 -0.401 RESID 194 (S): -3.290 0.312 ----- -2.779 1.000 0.045 RESID 195 (P): ----- 0.131 -1.027 -0.555 -0.100 ----- RESID 196 (K): 0.420 -0.142 -0.313 0.092 -0.288 -0.317 RESID 197 (L): -2.517 -0.120 -0.953 -2.260 -1.611 -0.470 RESID 198 (W): 2.418 -0.417 1.240 1.541 -0.236 0.022 RESID 199 (A): -0.759 0.686 -0.618 0.075 0.290 0.731 RESID 200 (L): 0.551 -0.249 0.788 0.072 -1.713 -0.052 RESID 201 (A): 1.724 -0.375 2.867 0.602 -1.277 0.147 RESID 202 (T): -4.444 -0.499 ----- 0.092 -0.048 -0.694 RESID 206 (N): ----- 0.022 ----- -1.069 1.888 ----- RESID 207 (G): ----- ----- -0.266 0.088 ----- ----- RESID 208 (R): -4.540 ----- -1.037 -2.307 2.065 0.294 RESID 209 (V): 0.309 0.075 -0.427 -0.942 -1.802 -0.760 RESID 210 (Q): 2.731 0.114 -0.412 0.303 -0.360 0.162 RESID 211 (E): 0.629 ----- -1.365 0.416 5.343 0.018 RESID 212 (K): -0.689 -0.182 0.148 -0.038 -0.258 0.297 RESID 213 (V): 5.919 -0.363 0.000 0.835 -0.037 -0.285 RESID 214 (M): -2.462 -0.257 -1.381 1.716 -2.577 0.450 RESID 215 (E): -0.636 -0.278 -0.636 0.282 -0.575 0.780 RESID 216 (H): -0.936 -0.116 -0.447 0.849 0.551 0.363 RESID 217 (L): -2.767 -0.216 ----- 0.129 -0.195 -0.231 RESID 218 (L): 2.401 0.242 -1.842 2.308 -2.268 1.566 RESID 219 (K): -5.803 -0.130 0.046 -0.073 0.114 0.196 RESID 220 (L): -0.954 -0.068 -0.134 -0.928 0.251 0.841 RESID 221 (F): -4.036 1.001 -0.043 0.229 -0.297 -0.779 RESID 222 (G): 3.381 ----- -0.731 -0.457 ----- 0.249 RESID 223 (T): -4.865 -0.221 0.152 -0.910 -0.270 -0.753 RESID 224 (F): 3.576 -0.532 -0.428 4.003 -0.508 1.057 RESID 225 (G): -4.919 ----- -3.079 -0.984 ----- -0.384 RESID 226 (V): -7.767 0.243 1.685 0.715 0.378 0.048 RESID 227 (I): 4.514 0.128 -9.626 -0.621 1.892 0.570 RESID 228 (S): -0.820 0.011 1.567 -0.586 0.540 -0.323 RESID 229 (S): -1.056 0.635 -0.002 -0.667 0.888 -0.063 RESID 230 (V): -4.220 0.133 -2.456 -0.591 1.436 -0.445 RESID 231 (R): -3.218 0.473 -0.200 -0.238 4.438 -0.818 RESID 232 (I): 2.537 0.018 0.526 -1.260 -0.936 0.141 RESID 233 (L): 5.194 -0.134 -0.897 -0.048 -0.615 0.869 RESID 234 (K): 0.905 0.022 ----- 0.542 2.118 -0.047 RESID 235 (P): ----- -0.277 -0.620 -0.347 1.072 ----- RESID 236 (G): 1.353 ----- 0.533 -0.099 ----- -0.098 RESID 237 (R): -1.890 -0.413 0.567 0.854 -0.887 -0.663 RESID 238 (E): 1.616 -0.479 1.619 0.759 -1.869 0.230 RESID 239 (L): 0.685 -0.080 ----- 0.436 -0.048 0.287 RESID 240 (P): ----- -0.431 ----- 3.613 2.906 ----- RESID 241 (P): ----- ----- -0.015 -0.371 0.090 ----- RESID 242 (D): -2.365 -0.167 ----- -0.754 -1.380 0.204 RESID 243 (I): 1.556 -0.199 0.264 -2.445 -0.683 -0.236 RESID 244 (R): 2.860 -0.048 1.172 0.292 -0.360 -0.231 RESID 245 (R): -1.897 ----- ----- 0.629 ----- 0.277 RESID 246 (I): -5.005 0.376 0.486 -0.684 -0.099 0.075 RESID 247 (S): 1.329 0.994 -0.335 0.079 0.081 -0.226 RESID 248 (S): 3.103 -0.108 -0.757 1.244 -0.432 0.090 RESID 249 (R): -1.818 0.127 -2.496 -0.689 -0.508 0.216 RESID 250 (Y): 1.341 -0.120 ----- 2.648 1.815 0.472 RESID 251 (S): ----- -0.219 0.556 0.826 -0.431 ----- RESID 252 (Q): -3.256 -0.207 1.637 2.601 -3.066 0.554 RESID 253 (V): -3.793 -0.196 -0.039 1.182 -1.403 -0.874 RESID 254 (G): 5.768 ----- 0.225 -1.568 ----- 0.634 RESID 255 (T): -4.174 -0.073 3.706 0.250 -0.239 -0.037 RESID 256 (Q): -6.084 0.283 -0.277 -1.417 3.248 -0.620 RESID 257 (E): -2.721 0.194 0.533 1.791 -3.762 0.351 RESID 258 (C): -2.219 -0.118 -1.355 -0.606 0.683 0.172 RESID 259 (A): -4.748 0.644 0.281 -1.010 1.052 0.918 RESID 260 (I): -3.943 0.449 1.408 0.595 1.272 -0.112 RESID 261 (V): 3.077 -0.833 -2.771 0.458 -0.694 -0.269 RESID 262 (E): 2.236 0.234 0.143 -0.660 1.647 -0.127 RESID 263 (F): 2.179 -0.284 -1.879 1.383 0.150 -0.166 RESID 264 (E): -0.447 -0.175 0.560 1.188 -0.060 -0.650 RESID 265 (E): 0.008 0.170 1.342 -1.973 -0.769 0.853 RESID 266 (V): -0.557 -0.151 0.507 0.491 -0.653 0.302 RESID 267 (E): -1.502 -0.241 -0.068 0.772 0.326 0.153 RESID 268 (A): -2.999 -0.124 -2.440 -0.461 2.019 -1.067 RESID 269 (A): -1.402 -0.858 -0.650 -0.192 -0.216 -1.118 RESID 270 (I): -1.542 -0.297 0.646 0.153 0.332 -0.406 RESID 271 (K): 0.236 0.074 0.724 0.319 -0.370 -0.109 RESID 272 (A): 1.780 -0.612 -3.374 -0.252 2.416 -0.159 RESID 273 (H): 0.678 -0.235 -0.465 1.055 1.287 -0.333 RESID 274 (E): -1.038 -0.212 0.485 0.441 0.151 1.442 RESID 275 (F): 0.341 0.102 0.393 -0.250 0.612 0.700 RESID 276 (M): -2.764 0.545 -2.681 -3.407 -2.784 -0.215 RESID 277 (I): 2.864 0.232 0.975 -0.839 -0.637 -0.675 RESID 278 (T): 1.283 0.003 -1.571 -1.315 0.298 0.194 RESID 279 (E): -0.719 0.103 -3.772 -0.853 0.014 0.184 RESID 280 (S): -0.992 -0.391 4.504 -0.637 1.972 -0.322 RESID 281 (Q): 0.144 -0.120 -1.035 -0.191 -0.533 0.198 RESID 282 (G): -1.601 ----- -0.734 -0.436 ----- -0.365 RESID 283 (K): -4.937 ----- -0.762 0.631 0.540 -0.132 RESID 284 (E): -5.145 0.170 ----- -1.308 1.428 -0.372 RESID 285 (N): 2.161 -0.540 -0.191 0.022 -0.211 -0.345 RESID 286 (M): -0.768 0.139 -1.889 -1.317 2.074 -0.389 RESID 287 (K): -3.629 0.088 0.185 0.374 0.777 -0.991 RESID 288 (A): -5.873 0.207 0.184 0.143 1.774 0.011 RESID 289 (V): -1.299 0.081 -0.734 0.757 0.565 0.148 RESID 290 (L): 3.073 0.022 -0.645 -0.705 -0.307 -0.684 RESID 291 (I): -0.422 -0.462 1.104 3.015 1.494 -1.094 RESID 292 (G): 0.385 ----- 0.745 -0.316 ----- -0.142 RESID 293 (M): 1.355 ----- 1.071 -0.694 -1.037 0.419 RESID 294 (K): ----- ----- ----- -2.209 1.642 -0.141 DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 102 Average Difference: 0.653 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 109 Average Difference: 0.035 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.689 ppm Count: 98 Average Difference: 0.238 +/- 1.680 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 111 Average Difference: -0.039 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 103 Average Difference: -0.100 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 103 Average Difference: 0.014 +/- 0.521 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 120.846 2.972 RESID 181 (L): HA 4.556 4.556 4.864 -0.308 RESID 181 (L): CA 54.450 54.450 53.587 0.863 RESID 181 (L): CB 41.878 41.878 42.019 -0.141 RESID 181 (L): H 8.061 8.061 7.695 0.366 RESID 182 (P): HA 4.314 4.314 4.493 -0.179 RESID 182 (P): C 175.737 175.737 176.364 -0.627 RESID 182 (P): CA 63.022 63.022 63.804 -0.782 RESID 182 (P): CB 32.040 32.040 32.247 -0.207 RESID 183 (S): N 115.771 115.771 113.936 1.835 RESID 183 (S): HA 4.518 4.518 4.578 -0.060 RESID 183 (S): C 171.762 171.762 172.907 -1.145 RESID 183 (S): CA 57.560 57.560 58.294 -0.734 RESID 183 (S): CB 65.372 65.372 65.372 0.000 RESID 183 (S): H 7.681 7.681 7.659 0.022 RESID 184 (K): N 115.030 115.030 123.167 -8.137 RESID 184 (K): HA 4.245 4.245 4.483 -0.238 RESID 184 (K): C 177.540 177.540 174.983 2.557 RESID 184 (K): CA 56.158 56.158 57.227 -1.069 RESID 184 (K): CB 32.747 32.747 33.356 -0.609 RESID 184 (K): H 7.898 7.898 8.666 -0.768 RESID 185 (M): N 120.834 120.834 118.615 2.219 RESID 185 (M): HA 5.000 5.000 4.904 0.096 RESID 185 (M): C 172.762 172.762 173.839 -1.077 RESID 185 (M): CA 55.185 55.185 54.010 1.175 RESID 185 (M): CB 36.008 36.008 35.826 0.182 RESID 185 (M): H 8.481 8.481 8.171 0.310 RESID 186 (L): N 124.482 124.482 122.942 1.540 RESID 186 (L): HA 4.770 4.770 5.419 -0.649 RESID 186 (L): C 174.660 174.660 174.697 -0.037 RESID 186 (L): CA 53.267 53.267 53.173 0.094 RESID 186 (L): CB 45.792 45.792 45.875 -0.083 RESID 186 (L): H 8.988 8.988 8.371 0.617 RESID 187 (L): N 127.927 127.927 123.695 4.232 RESID 187 (L): HA 4.900 4.900 5.649 -0.749 RESID 187 (L): C 174.660 174.660 174.983 -0.323 RESID 187 (L): CA 53.952 53.952 52.813 1.139 RESID 187 (L): CB 42.857 42.857 44.794 -1.937 RESID 187 (L): H 8.913 8.913 8.875 0.038 RESID 188 (V): N 127.959 127.959 115.446 12.513 RESID 188 (V): HA 5.089 5.089 5.297 -0.208 RESID 188 (V): C 174.814 174.814 174.915 -0.101 RESID 188 (V): CA 60.750 60.750 59.258 1.492 RESID 188 (V): CB 33.073 33.073 35.449 -2.376 RESID 188 (V): H 9.606 9.606 8.404 1.202 RESID 189 (Y): N 123.271 123.271 114.802 8.469 RESID 189 (Y): HA 5.052 5.052 5.465 -0.413 RESID 189 (Y): C 172.609 172.609 174.791 -2.182 RESID 189 (Y): CA 55.825 55.825 54.400 1.425 RESID 189 (Y): CB 38.943 38.943 39.800 -0.857 RESID 189 (Y): H 9.002 9.002 8.234 0.768 RESID 190 (D): N 120.068 120.068 119.131 0.937 RESID 190 (D): HA 4.382 4.382 4.473 -0.091 RESID 190 (D): C 176.790 176.790 175.029 1.761 RESID 190 (D): CA 55.733 55.733 55.401 0.332 RESID 190 (D): CB 38.617 38.617 40.401 -1.784 RESID 190 (D): H 9.198 9.198 9.209 -0.011 RESID 191 (L): N 113.315 113.315 114.246 -0.931 RESID 191 (L): HA 3.521 3.521 4.468 -0.947 RESID 191 (L): C 178.121 178.121 178.171 -0.050 RESID 191 (L): CA 58.199 58.199 56.408 1.791 RESID 191 (L): CB 41.878 41.878 40.985 0.893 RESID 191 (L): H 8.081 8.081 8.024 0.057 RESID 192 (Y): N 110.419 110.419 116.087 -5.668 RESID 192 (Y): HA 4.270 4.270 4.593 -0.323 RESID 192 (Y): C 175.506 175.506 176.215 -0.709 RESID 192 (Y): CA 58.291 58.291 57.911 0.380 RESID 192 (Y): CB 36.008 36.008 37.813 -1.805 RESID 192 (Y): H 7.736 7.736 8.382 -0.646 RESID 193 (L): N 118.193 118.193 121.231 -3.038 RESID 193 (L): HA 4.224 4.224 4.056 0.168 RESID 193 (L): C 177.967 177.967 175.930 2.037 RESID 193 (L): CA 54.865 54.865 53.775 1.090 RESID 193 (L): CB 41.226 41.226 41.373 -0.147 RESID 193 (L): H 7.306 7.306 7.896 -0.590 RESID 194 (S): N 113.458 113.458 116.627 -3.169 RESID 194 (S): HA 4.900 4.900 4.509 0.391 RESID 194 (S): CA 55.011 55.011 59.061 -4.050 RESID 194 (S): CB 64.197 64.197 63.441 0.756 RESID 194 (S): H 7.501 7.501 7.321 0.180 RESID 195 (P): HA 4.195 4.195 4.011 0.184 RESID 195 (P): C 175.762 175.762 178.001 -2.239 RESID 195 (P): CA 64.441 64.441 65.324 -0.883 RESID 195 (P): CB 31.769 31.769 31.813 -0.044 RESID 196 (K): N 115.802 115.802 115.459 0.343 RESID 196 (K): HA 4.045 4.045 4.139 -0.094 RESID 196 (K): C 177.513 177.513 178.332 -0.819 RESID 196 (K): CA 57.575 57.575 58.646 -1.071 RESID 196 (K): CB 32.095 32.095 32.173 -0.078 RESID 196 (K): H 7.687 7.687 8.010 -0.323 RESID 197 (L): N 117.646 117.646 121.587 -3.941 RESID 197 (L): HA 4.130 4.130 4.266 -0.136 RESID 197 (L): C 177.865 177.865 178.172 -0.307 RESID 197 (L): CA 55.596 55.596 57.891 -2.295 RESID 197 (L): CB 41.552 41.552 42.406 -0.854 RESID 197 (L): H 7.414 7.414 7.964 -0.550 RESID 198 (W): N 119.794 119.794 118.028 1.766 RESID 198 (W): HA 4.474 4.474 4.664 -0.190 RESID 198 (W): C 177.813 177.813 176.904 0.909 RESID 198 (W): CA 59.204 59.204 58.443 0.761 RESID 198 (W): CB 28.834 28.834 29.241 -0.407 RESID 198 (W): H 7.758 7.758 8.225 -0.467 RESID 199 (A): N 120.459 120.459 121.843 -1.384 RESID 199 (A): HA 3.924 3.924 3.162 0.762 RESID 199 (A): C 177.201 177.201 177.803 -0.602 RESID 199 (A): CA 53.587 53.587 53.481 0.106 RESID 199 (A): CB 18.072 18.072 18.289 -0.217 RESID 199 (A): H 7.777 7.777 7.024 0.753 RESID 200 (L): N 117.255 117.255 116.773 0.482 RESID 200 (L): HA 4.151 4.151 4.301 -0.150 RESID 200 (L): C 176.813 176.813 176.053 0.760 RESID 200 (L): CA 55.322 55.322 54.725 0.597 RESID 200 (L): CB 41.878 41.878 43.466 -1.588 RESID 200 (L): H 7.697 7.697 7.677 0.020 RESID 201 (A): N 121.005 121.005 121.354 -0.349 RESID 201 (A): HA 4.052 4.052 4.146 -0.094 RESID 201 (A): C 178.326 178.326 177.019 1.307 RESID 201 (A): CA 52.491 52.491 52.886 -0.395 RESID 201 (A): CB 19.050 19.050 18.059 0.991 RESID 201 (A): H 7.540 7.540 7.341 0.199 RESID 202 (T): N 113.505 113.505 120.036 -6.531 RESID 202 (T): HA 4.387 4.387 4.601 -0.214 RESID 202 (T): CA 60.118 60.118 60.045 0.073 RESID 202 (T): CB 69.218 69.218 68.909 0.309 RESID 202 (T): H 7.554 7.554 8.383 -0.829 RESID 206 (N): HA 4.760 4.760 4.705 0.055 RESID 206 (N): CA 52.530 52.530 53.299 -0.769 RESID 206 (N): CB 41.380 41.380 39.583 1.797 RESID 207 (G): C 173.788 173.788 173.970 -0.182 RESID 207 (G): CA 45.097 45.097 44.812 0.285 RESID 208 (R): N 120.021 120.021 123.701 -3.680 RESID 208 (R): C 176.737 176.737 178.046 -1.309 RESID 208 (R): CA 54.980 54.980 56.959 -1.978 RESID 208 (R): CB 33.065 33.065 30.434 2.631 RESID 208 (R): H 8.282 8.282 8.385 -0.103 RESID 209 (V): N 120.068 120.068 120.169 -0.101 RESID 209 (V): HA 3.751 3.751 3.709 0.042 RESID 209 (V): C 176.839 176.839 177.919 -1.080 RESID 209 (V): CA 65.005 65.005 66.642 -1.637 RESID 209 (V): CB 30.138 30.138 31.331 -1.193 RESID 209 (V): H 8.003 8.003 8.529 -0.526 RESID 210 (Q): N 121.364 121.364 117.900 3.464 RESID 210 (Q): HA 3.990 3.990 3.943 0.047 RESID 210 (Q): C 177.608 177.608 178.203 -0.595 RESID 210 (Q): CA 59.707 59.707 58.726 0.981 RESID 210 (Q): CB 27.855 27.855 27.970 -0.115 RESID 210 (Q): H 8.416 8.416 8.594 -0.178 RESID 211 (E): N 119.489 119.489 120.615 -1.126 RESID 211 (E): C 177.788 177.788 178.766 -0.978 RESID 211 (E): CA 59.387 59.387 58.890 0.497 RESID 211 (E): CB 34.930 34.930 29.421 5.509 RESID 211 (E): H 8.258 8.258 8.302 -0.044 RESID 212 (K): N 118.864 118.864 120.706 -1.842 RESID 212 (K): HA 3.934 3.934 4.036 -0.102 RESID 212 (K): C 179.249 179.249 179.096 0.153 RESID 212 (K): CA 59.296 59.296 60.079 -0.783 RESID 212 (K): CB 32.421 32.421 32.457 -0.036 RESID 212 (K): H 7.765 7.765 7.634 0.131 RESID 213 (V): N 121.662 121.662 118.114 3.548 RESID 213 (V): HA 3.505 3.505 3.799 -0.294 RESID 213 (V): C 177.634 177.634 178.032 -0.398 RESID 213 (V): CA 66.905 66.905 66.156 0.749 RESID 213 (V): CB 31.443 31.443 31.975 -0.532 RESID 213 (V): H 8.085 8.085 7.935 0.150 RESID 214 (M): N 117.927 117.927 118.985 -1.058 RESID 214 (M): HA 3.676 3.676 4.110 -0.434 RESID 214 (M): C 176.813 176.813 178.548 -1.735 RESID 214 (M): CA 61.112 61.112 58.775 2.337 RESID 214 (M): CB 29.812 29.812 32.144 -2.332 RESID 214 (M): H 8.297 8.297 7.596 0.701 RESID 215 (E): N 117.912 117.912 120.007 -2.095 RESID 215 (E): HA 3.674 3.674 4.013 -0.339 RESID 215 (E): C 178.224 178.224 178.839 -0.615 RESID 215 (E): CA 59.707 59.707 59.651 0.056 RESID 215 (E): CB 29.160 29.160 29.759 -0.598 RESID 215 (E): H 8.405 8.405 8.586 -0.181 RESID 216 (H): N 118.381 118.381 118.785 -0.404 RESID 216 (H): HA 4.234 4.234 4.365 -0.131 RESID 216 (H): C 177.506 177.506 177.939 -0.433 RESID 216 (H): CA 60.031 60.031 59.629 0.402 RESID 216 (H): CB 30.464 30.464 29.879 0.585 RESID 216 (H): H 7.967 7.967 7.812 0.155 RESID 217 (L): N 117.209 117.209 118.493 -1.284 RESID 217 (L): HA 3.890 3.890 4.301 -0.411 RESID 217 (L): CA 57.895 57.895 57.204 0.691 RESID 217 (L): CB 41.552 41.552 41.727 -0.175 RESID 217 (L): H 8.273 8.273 7.730 0.543 RESID 218 (L): N 122.302 122.302 120.437 1.865 RESID 218 (L): HA 4.009 4.009 3.823 0.186 RESID 218 (L): C 177.096 177.096 179.121 -2.025 RESID 218 (L): CA 60.750 60.750 58.223 2.527 RESID 218 (L): CB 39.269 39.269 41.431 -2.162 RESID 218 (L): H 9.017 9.017 7.674 1.343 RESID 219 (K): N 112.614 112.614 118.906 -6.292 RESID 219 (K): HA 3.858 3.858 3.980 -0.122 RESID 219 (K): C 179.121 179.121 179.038 0.083 RESID 219 (K): CA 58.573 58.573 59.457 -0.884 RESID 219 (K): CB 32.095 32.095 32.185 -0.090 RESID 219 (K): H 7.581 7.581 7.437 0.144 RESID 220 (L): N 120.068 120.068 120.825 -0.757 RESID 220 (L): HA 3.812 3.812 4.006 -0.194 RESID 220 (L): C 178.711 178.711 178.795 -0.084 RESID 220 (L): CA 57.423 57.423 57.950 -0.527 RESID 220 (L): CB 42.531 42.531 42.348 0.183 RESID 220 (L): H 8.175 8.175 7.423 0.752 RESID 221 (F): N 112.614 112.614 117.035 -4.421 RESID 221 (F): HA 4.880 4.880 3.489 1.391 RESID 221 (F): C 177.788 177.788 177.362 0.426 RESID 221 (F): CA 61.077 61.077 60.873 0.204 RESID 221 (F): CB 38.291 38.291 38.904 -0.613 RESID 221 (F): H 8.298 8.298 8.985 -0.687 RESID 222 (G): N 109.176 109.176 106.499 2.677 RESID 222 (G): C 174.890 174.890 175.856 -0.966 RESID 222 (G): CA 46.118 46.118 46.629 -0.511 RESID 222 (G): H 8.115 8.115 8.182 -0.067 RESID 223 (T): N 111.083 111.083 116.978 -5.895 RESID 223 (T): HA 3.722 3.722 4.021 -0.299 RESID 223 (T): C 175.378 175.378 175.539 -0.161 RESID 223 (T): CA 63.863 63.863 65.167 -1.304 RESID 223 (T): CB 68.684 68.684 68.675 0.009 RESID 223 (T): H 6.838 6.838 7.690 -0.852 RESID 224 (F): N 118.193 118.193 117.195 0.998 RESID 224 (F): HA 4.208 4.208 4.893 -0.685 RESID 224 (F): C 175.198 175.198 175.416 -0.218 RESID 224 (F): CA 60.026 60.026 56.443 3.583 RESID 224 (F): CB 39.269 39.269 39.847 -0.578 RESID 224 (F): H 7.551 7.551 6.928 0.623 RESID 225 (G): N 104.176 104.176 107.647 -3.471 RESID 225 (G): C 170.167 170.167 173.370 -3.203 RESID 225 (G): CA 44.487 44.487 45.299 -0.812 RESID 225 (G): H 7.402 7.402 7.319 0.083 RESID 226 (V): N 116.708 116.708 123.618 -6.910 RESID 226 (V): HA 3.904 3.904 3.870 0.034 RESID 226 (V): C 177.044 177.044 176.081 0.963 RESID 226 (V): CA 64.045 64.045 63.729 0.316 RESID 226 (V): CB 32.421 32.421 32.473 -0.052 RESID 226 (V): H 8.049 8.049 8.248 -0.199 RESID 227 (I): N 131.052 131.052 125.194 5.858 RESID 227 (I): HA 4.026 4.026 4.498 -0.472 RESID 227 (I): C 166.403 166.403 175.915 -9.512 RESID 227 (I): CA 60.848 60.848 61.817 -0.969 RESID 227 (I): CB 39.596 39.596 37.968 1.628 RESID 227 (I): H 8.704 8.704 8.373 0.331 RESID 228 (S): N 122.302 122.302 122.476 -0.174 RESID 228 (S): HA 4.400 4.400 4.387 0.013 RESID 228 (S): C 176.147 176.147 174.647 1.500 RESID 228 (S): CA 59.492 59.492 60.191 -0.699 RESID 228 (S): CB 64.649 64.649 63.995 0.654 RESID 228 (S): H 8.995 8.995 9.263 -0.268 RESID 229 (S): N 112.301 112.301 114.102 -1.801 RESID 229 (S): HA 5.201 5.201 4.542 0.659 RESID 229 (S): C 171.891 171.891 171.979 -0.088 RESID 229 (S): CA 57.651 57.651 59.029 -1.377 RESID 229 (S): CB 65.159 65.159 66.023 -0.864 RESID 229 (S): H 7.565 7.565 7.527 0.038 RESID 230 (V): N 120.457 120.457 123.103 -2.646 RESID 230 (V): HA 4.950 4.950 4.628 0.322 RESID 230 (V): C 172.891 172.891 175.563 -2.672 RESID 230 (V): CA 60.848 60.848 61.081 -0.233 RESID 230 (V): CB 35.030 35.030 32.221 2.809 RESID 230 (V): H 8.145 8.145 8.519 -0.374 RESID 231 (R): N 124.802 124.802 128.301 -3.499 RESID 231 (R): HA 5.161 5.161 4.610 0.551 RESID 231 (R): C 174.634 174.634 174.885 -0.251 RESID 231 (R): CA 54.317 54.317 54.732 -0.415 RESID 231 (R): CB 34.704 34.704 30.958 3.746 RESID 231 (R): H 8.307 8.307 9.213 -0.906 RESID 232 (I): N 124.177 124.177 121.749 2.428 RESID 232 (I): HA 4.720 4.720 4.550 0.170 RESID 232 (I): C 175.403 175.403 174.575 0.828 RESID 232 (I): CA 58.216 58.216 59.660 -1.444 RESID 232 (I): CB 37.965 37.965 39.438 -1.474 RESID 232 (I): H 8.624 8.624 8.434 0.190 RESID 233 (L): N 130.150 130.150 125.175 4.975 RESID 233 (L): HA 4.730 4.730 4.888 -0.158 RESID 233 (L): C 175.096 175.096 175.706 -0.610 RESID 233 (L): CA 53.404 53.404 53.502 -0.098 RESID 233 (L): CB 42.205 42.205 43.231 -1.026 RESID 233 (L): H 9.283 9.283 8.928 0.355 RESID 234 (K): N 123.239 123.239 124.519 -1.280 RESID 234 (K): HA 4.639 4.639 4.759 -0.120 RESID 234 (K): CA 53.404 53.404 54.341 -0.937 RESID 234 (K): CB 33.399 33.399 32.416 0.983 RESID 234 (K): H 8.420 8.420 8.607 -0.187 RESID 235 (P): HA 3.893 3.893 4.392 -0.499 RESID 235 (P): C 177.019 177.019 177.996 -0.977 RESID 235 (P): CA 63.550 63.550 63.286 0.264 RESID 235 (P): CB 32.747 32.747 31.818 0.929 RESID 236 (G): N 110.426 110.426 110.040 0.386 RESID 236 (G): C 174.112 174.112 174.412 -0.300 RESID 236 (G): CA 45.466 45.466 46.209 -0.743 RESID 236 (G): H 8.623 8.623 8.744 -0.121 RESID 237 (R): N 118.583 118.583 120.835 -2.252 RESID 237 (R): HA 4.113 4.113 4.616 -0.503 RESID 237 (R): C 176.096 176.096 175.723 0.373 RESID 237 (R): CA 56.820 56.820 56.272 0.548 RESID 237 (R): CB 31.116 31.116 32.041 -0.925 RESID 237 (R): H 7.355 7.355 7.860 -0.505 RESID 238 (E): N 122.334 122.334 120.857 1.477 RESID 238 (E): HA 4.059 4.059 4.466 -0.407 RESID 238 (E): C 176.455 176.455 174.544 1.911 RESID 238 (E): CA 57.012 57.012 56.206 0.806 RESID 238 (E): CB 29.812 29.812 31.007 -1.195 RESID 238 (E): H 8.593 8.593 8.201 0.392 RESID 239 (L): N 126.357 126.357 127.494 -1.137 RESID 239 (L): HA 4.650 4.650 4.732 -0.082 RESID 239 (L): CA 52.125 52.125 51.815 0.310 RESID 239 (L): CB 43.183 43.183 43.515 -0.332 RESID 239 (L): H 8.577 8.577 8.294 0.283 RESID 240 (P): HA 4.261 4.261 4.756 -0.495 RESID 240 (P): CA 65.000 65.000 61.264 3.736 RESID 240 (P): CB 34.052 34.052 31.749 2.303 RESID 241 (P): C 178.352 178.352 178.374 -0.022 RESID 241 (P): CA 65.470 65.470 65.644 -0.174 RESID 241 (P): CB 31.830 31.830 31.476 0.354 RESID 242 (D): N 115.107 115.107 117.172 -2.065 RESID 242 (D): HA 4.286 4.286 4.363 -0.077 RESID 242 (D): CA 56.555 56.555 57.697 -1.142 RESID 242 (D): CB 39.269 39.269 40.621 -1.353 RESID 242 (D): H 8.947 8.947 8.480 0.467 RESID 243 (I): N 117.646 117.646 115.495 2.151 RESID 243 (I): HA 4.036 4.036 4.132 -0.096 RESID 243 (I): C 177.737 177.737 177.926 -0.189 RESID 243 (I): CA 60.437 60.437 60.818 -0.381 RESID 243 (I): CB 36.660 36.660 36.684 -0.024 RESID 243 (I): H 7.340 7.340 7.879 -0.539 RESID 244 (R): N 122.334 122.334 122.561 -0.227 RESID 244 (R): HA 3.808 3.808 3.921 -0.113 RESID 244 (R): C 178.608 178.608 178.994 -0.386 RESID 244 (R): CA 59.752 59.752 60.587 -0.835 RESID 244 (R): CB 29.486 29.486 30.064 -0.578 RESID 244 (R): H 8.208 8.208 8.782 -0.574 RESID 245 (R): N 115.739 115.739 117.209 -1.470 RESID 245 (R): CA 58.885 58.885 58.463 0.422 RESID 245 (R): H 7.732 7.732 7.540 0.192 RESID 246 (I): N 113.896 113.896 119.924 -6.028 RESID 246 (I): HA 4.330 4.330 3.907 0.423 RESID 246 (I): C 177.557 177.557 176.799 0.758 RESID 246 (I): CA 62.858 62.858 63.577 -0.719 RESID 246 (I): CB 38.617 38.617 38.456 0.161 RESID 246 (I): H 7.475 7.475 7.633 -0.158 RESID 247 (S): N 116.318 116.318 114.681 1.637 RESID 247 (S): HA 4.166 4.166 2.125 2.041 RESID 247 (S): C 175.173 175.173 176.871 -1.698 RESID 247 (S): CA 61.305 61.305 60.754 0.551 RESID 247 (S): CB 62.915 62.915 62.467 0.448 RESID 247 (S): H 7.880 7.880 8.099 -0.219 RESID 248 (S): N 115.771 115.771 116.331 -0.560 RESID 248 (S): HA 4.115 4.115 4.252 -0.137 RESID 248 (S): C 174.839 174.839 175.277 -0.438 RESID 248 (S): CA 60.666 60.666 60.024 0.642 RESID 248 (S): CB 62.702 62.702 62.950 -0.248 RESID 248 (S): H 7.752 7.752 7.669 0.083 RESID 249 (R): N 119.130 119.130 119.162 -0.032 RESID 249 (R): HA 4.350 4.350 4.390 -0.040 RESID 249 (R): C 175.275 175.275 176.507 -1.232 RESID 249 (R): CA 56.464 56.464 56.533 -0.069 RESID 249 (R): CB 30.764 30.764 31.511 -0.747 RESID 249 (R): H 7.372 7.372 7.222 0.150 RESID 250 (Y): N 119.130 119.130 118.153 0.977 RESID 250 (Y): HA 4.620 4.620 4.825 -0.205 RESID 250 (Y): CA 56.647 56.647 53.488 3.159 RESID 250 (Y): CB 37.965 37.965 36.365 1.600 RESID 250 (Y): H 7.530 7.530 7.217 0.313 RESID 251 (S): HA 4.100 4.100 4.469 -0.369 RESID 251 (S): C 175.583 175.583 175.017 0.566 RESID 251 (S): CA 60.670 60.670 59.921 0.749 RESID 251 (S): CB 62.700 62.700 63.221 -0.520 RESID 252 (Q): N 121.396 121.396 123.954 -2.558 RESID 252 (Q): HA 4.140 4.140 4.353 -0.213 RESID 252 (Q): C 177.480 177.480 175.633 1.847 RESID 252 (Q): CA 59.204 59.204 56.509 2.695 RESID 252 (Q): CB 26.877 26.877 30.196 -3.319 RESID 252 (Q): H 9.316 9.316 8.867 0.449 RESID 253 (V): N 117.255 117.255 119.844 -2.589 RESID 253 (V): HA 3.768 3.768 4.009 -0.241 RESID 253 (V): C 176.352 176.352 176.333 0.019 RESID 253 (V): CA 64.639 64.639 62.252 2.387 RESID 253 (V): CB 30.464 30.464 30.529 -0.065 RESID 253 (V): H 7.540 7.540 8.293 -0.753 RESID 254 (G): N 113.552 113.552 107.332 6.220 RESID 254 (G): C 174.705 174.705 174.019 0.686 RESID 254 (G): CA 44.813 44.813 46.354 -1.541 RESID 254 (G): H 8.972 8.972 8.400 0.572 RESID 255 (T): N 108.544 108.544 112.666 -4.122 RESID 255 (T): HA 4.470 4.470 4.451 0.019 RESID 255 (T): C 177.022 177.022 172.946 4.076 RESID 255 (T): CA 61.930 61.930 61.873 0.056 RESID 255 (T): CB 70.834 70.834 71.121 -0.287 RESID 255 (T): H 7.520 7.520 7.450 0.070 RESID 256 (Q): N 119.130 119.130 124.182 -5.052 RESID 256 (Q): HA 4.800 4.800 4.699 0.101 RESID 256 (Q): C 174.198 174.198 174.038 0.160 RESID 256 (Q): CA 54.135 54.135 55.649 -1.514 RESID 256 (Q): CB 32.473 32.473 30.029 2.444 RESID 256 (Q): H 8.101 8.101 8.867 -0.766 RESID 257 (E): N 123.271 123.271 123.976 -0.705 RESID 257 (E): HA 4.770 4.770 4.618 0.152 RESID 257 (E): C 175.326 175.326 174.293 1.033 RESID 257 (E): CA 57.743 57.743 55.715 2.028 RESID 257 (E): CB 29.486 29.486 33.396 -3.910 RESID 257 (E): H 9.027 9.027 8.711 0.316 RESID 258 (C): N 121.396 121.396 124.165 -2.769 RESID 258 (C): HA 5.250 5.250 5.477 -0.227 RESID 258 (C): C 172.121 172.121 172.756 -0.635 RESID 258 (C): CA 57.103 57.103 57.084 0.019 RESID 258 (C): CB 31.443 31.443 31.410 0.033 RESID 258 (C): H 8.492 8.492 8.252 0.240 RESID 259 (A): N 121.396 121.396 126.018 -4.622 RESID 259 (A): HA 5.613 5.613 5.174 0.439 RESID 259 (A): C 175.788 175.788 175.607 0.181 RESID 259 (A): CA 50.116 50.116 50.264 -0.148 RESID 259 (A): CB 23.616 23.616 22.475 1.141 RESID 259 (A): H 9.405 9.405 8.362 1.043 RESID 260 (I): N 118.552 118.552 119.565 -1.013 RESID 260 (I): HA 5.087 5.087 4.824 0.263 RESID 260 (I): C 176.096 176.096 174.967 1.129 RESID 260 (I): CA 59.478 59.478 60.061 -0.583 RESID 260 (I): CB 39.922 39.922 39.841 0.081 RESID 260 (I): H 8.916 8.916 8.944 -0.028 RESID 261 (V): N 130.115 130.115 122.913 7.202 RESID 261 (V): HA 4.241 4.241 5.246 -1.005 RESID 261 (V): C 172.916 172.916 174.845 -1.929 RESID 261 (V): CA 61.259 61.259 58.599 2.660 RESID 261 (V): CB 33.399 33.399 33.983 -0.584 RESID 261 (V): H 8.961 8.961 9.219 -0.258 RESID 262 (E): N 127.615 127.615 123.401 4.214 RESID 262 (E): HA 5.036 5.036 4.354 0.682 RESID 262 (E): C 175.173 175.173 174.855 0.318 RESID 262 (E): CA 54.089 54.089 54.885 -0.796 RESID 262 (E): CB 33.073 33.073 33.153 -0.079 RESID 262 (E): H 8.582 8.582 7.981 0.601 RESID 263 (F): N 126.365 126.365 121.824 4.541 RESID 263 (F): HA 4.750 4.750 5.278 -0.528 RESID 263 (F): C 175.608 175.608 177.139 -1.531 RESID 263 (F): CA 58.154 58.154 56.088 2.066 RESID 263 (F): CB 40.900 40.900 41.124 -0.224 RESID 263 (F): H 8.881 8.881 8.155 0.726 RESID 264 (E): N 119.130 119.130 119.947 -0.817 RESID 264 (E): HA 4.036 4.036 4.138 -0.102 RESID 264 (E): C 177.096 177.096 176.892 0.204 RESID 264 (E): CA 59.798 59.798 58.819 0.979 RESID 264 (E): CB 30.464 30.464 30.007 0.457 RESID 264 (E): H 8.202 8.202 8.961 -0.759 RESID 265 (E): N 115.771 115.771 116.308 -0.537 RESID 265 (E): HA 4.830 4.830 4.515 0.315 RESID 265 (E): C 176.762 176.762 175.319 1.443 RESID 265 (E): CA 53.861 53.861 55.411 -1.550 RESID 265 (E): CB 31.769 31.769 32.625 -0.856 RESID 265 (E): H 8.793 8.793 7.759 1.034 RESID 266 (V): N 123.818 123.818 125.212 -1.394 RESID 266 (V): HA 3.572 3.572 3.867 -0.295 RESID 266 (V): C 177.096 177.096 177.355 -0.259 RESID 266 (V): CA 65.690 65.690 65.926 -0.236 RESID 266 (V): CB 31.443 31.443 32.293 -0.850 RESID 266 (V): H 8.857 8.857 8.910 -0.053 RESID 267 (E): N 117.919 117.919 119.137 -1.218 RESID 267 (E): HA 3.794 3.794 4.086 -0.292 RESID 267 (E): C 178.326 178.326 178.476 -0.150 RESID 267 (E): CA 60.346 60.346 60.053 0.293 RESID 267 (E): CB 28.834 28.834 29.259 -0.425 RESID 267 (E): H 8.935 8.935 8.909 0.026 RESID 268 (A): N 120.068 120.068 122.488 -2.420 RESID 268 (A): HA 3.861 3.861 3.998 -0.137 RESID 268 (A): C 177.249 177.249 179.550 -2.301 RESID 268 (A): CA 54.683 54.683 55.088 -0.405 RESID 268 (A): CB 20.355 20.355 18.226 2.130 RESID 268 (A): H 6.609 6.609 7.573 -0.964 RESID 269 (A): N 119.794 119.794 121.069 -1.275 RESID 269 (A): HA 2.975 2.975 3.692 -0.717 RESID 269 (A): C 179.249 179.249 179.300 -0.051 RESID 269 (A): CA 54.683 54.683 54.568 0.115 RESID 269 (A): CB 17.746 17.746 18.294 -0.548 RESID 269 (A): H 6.555 6.555 7.463 -0.908 RESID 270 (I): N 116.982 116.982 118.676 -1.694 RESID 270 (I): HA 3.534 3.534 3.681 -0.147 RESID 270 (I): C 178.660 178.660 177.554 1.106 RESID 270 (I): CA 65.507 65.507 65.027 0.480 RESID 270 (I): CB 37.965 37.965 38.148 -0.183 RESID 270 (I): H 8.000 8.000 8.559 -0.559 RESID 271 (K): N 119.794 119.794 118.930 0.864 RESID 271 (K): HA 3.945 3.945 4.102 -0.157 RESID 271 (K): C 179.377 179.377 178.433 0.944 RESID 271 (K): CA 59.204 59.204 58.721 0.483 RESID 271 (K): CB 32.095 32.095 32.253 -0.158 RESID 271 (K): H 7.625 7.625 7.427 0.198 RESID 272 (A): N 123.818 123.818 122.233 1.585 RESID 272 (A): HA 2.546 2.546 3.868 -1.322 RESID 272 (A): C 175.121 175.121 178.682 -3.561 RESID 272 (A): CA 54.691 54.691 54.578 0.113 RESID 272 (A): CB 20.028 20.028 16.738 3.290 RESID 272 (A): H 8.074 8.074 7.228 0.846 RESID 273 (H): N 118.193 118.193 118.851 -0.658 RESID 273 (H): HA 3.809 3.809 3.846 -0.037 RESID 273 (H): C 176.839 176.839 177.257 -0.418 RESID 273 (H): CA 60.620 60.620 60.014 0.606 RESID 273 (H): CB 30.464 30.464 29.952 0.512 RESID 273 (H): H 8.235 8.235 8.691 -0.456 RESID 274 (E): N 117.919 117.919 118.001 -0.082 RESID 274 (E): HA 3.688 3.688 3.729 -0.041 RESID 274 (E): C 179.454 179.454 178.991 0.463 RESID 274 (E): CA 59.570 59.570 59.435 0.135 RESID 274 (E): CB 29.160 29.160 29.224 -0.065 RESID 274 (E): H 8.402 8.402 7.681 0.721 RESID 275 (F): N 120.459 120.459 118.355 2.104 RESID 275 (F): HA 4.306 4.306 4.411 -0.105 RESID 275 (F): C 177.249 177.249 177.524 -0.275 RESID 275 (F): CA 60.620 60.620 59.634 0.986 RESID 275 (F): CB 39.596 39.596 38.745 0.851 RESID 275 (F): H 7.875 7.875 7.476 0.399 RESID 276 (M): N 117.646 117.646 120.869 -3.223 RESID 276 (M): HA 4.149 4.149 3.706 0.443 RESID 276 (M): C 175.429 175.429 178.091 -2.662 RESID 276 (M): CA 55.870 55.870 57.939 -2.069 RESID 276 (M): CB 30.138 30.138 32.488 -2.350 RESID 276 (M): H 7.911 7.911 7.627 0.284 RESID 277 (I): N 121.052 121.052 115.414 5.638 RESID 277 (I): HA 3.729 3.729 3.723 0.006 RESID 277 (I): C 178.513 178.513 177.619 0.894 RESID 277 (I): CA 64.548 64.548 64.787 -0.239 RESID 277 (I): CB 37.313 37.313 36.890 0.423 RESID 277 (I): H 8.040 8.040 8.542 -0.502 RESID 278 (T): N 114.489 114.489 115.526 -1.037 RESID 278 (T): HA 3.995 3.995 4.026 -0.031 RESID 278 (T): C 175.198 175.198 175.910 -0.712 RESID 278 (T): CA 65.324 65.324 66.296 -0.972 RESID 278 (T): CB 69.110 69.110 68.507 0.603 RESID 278 (T): H 7.565 7.565 7.722 -0.157 RESID 279 (E): N 121.005 121.005 119.520 1.485 RESID 279 (E): HA 4.134 4.134 4.329 -0.195 RESID 279 (E): C 173.814 173.814 177.553 -3.739 RESID 279 (E): CA 57.651 57.651 57.610 0.041 RESID 279 (E): CB 29.486 29.486 30.085 -0.599 RESID 279 (E): H 7.920 7.920 7.659 0.261 RESID 280 (S): N 112.567 112.567 114.669 -2.102 RESID 280 (S): HA 4.212 4.212 4.181 0.031 RESID 280 (S): C 177.813 177.813 174.878 2.935 RESID 280 (S): CA 56.480 56.480 60.454 -3.974 RESID 280 (S): CB 65.295 65.295 63.298 1.997 RESID 280 (S): H 7.565 7.565 7.935 -0.370 RESID 281 (Q): N 120.732 120.732 118.989 1.743 RESID 281 (Q): HA 4.212 4.212 4.101 0.111 RESID 281 (Q): C 176.660 176.660 177.463 -0.803 RESID 281 (Q): CA 56.555 56.555 57.124 -0.569 RESID 281 (Q): CB 27.855 27.855 28.597 -0.742 RESID 281 (Q): H 7.522 7.522 7.419 0.103 RESID 282 (G): N 111.364 111.364 109.553 1.811 RESID 282 (G): C 173.608 173.608 174.139 -0.531 RESID 282 (G): CA 45.466 45.466 45.476 -0.010 RESID 282 (G): H 8.518 8.518 8.775 -0.257 RESID 283 (K): N 118.583 118.583 123.385 -4.802 RESID 283 (K): C 175.480 175.480 175.817 -0.337 RESID 283 (K): CA 55.596 55.596 54.345 1.251 RESID 283 (K): CB 33.755 33.755 33.034 0.721 RESID 283 (K): H 7.599 7.599 7.527 0.072 RESID 284 (E): N 120.068 120.068 126.015 -5.947 RESID 284 (E): HA 4.323 4.323 4.166 0.157 RESID 284 (E): CA 56.327 56.327 57.237 -0.910 RESID 284 (E): CB 29.486 29.486 28.431 1.054 RESID 284 (E): H 8.374 8.374 8.775 -0.401 RESID 285 (N): N 120.068 120.068 117.475 2.593 RESID 285 (N): HA 4.660 4.660 5.265 -0.605 RESID 285 (N): C 174.596 174.596 174.826 -0.230 RESID 285 (N): CA 51.440 51.440 51.731 -0.291 RESID 285 (N): CB 41.226 41.226 41.229 -0.003 RESID 285 (N): H 7.949 7.949 8.384 -0.435 RESID 286 (M): N 119.130 119.130 120.152 -1.022 RESID 286 (M): HA 4.398 4.398 4.427 -0.029 RESID 286 (M): C 173.429 173.429 174.940 -1.511 RESID 286 (M): CA 56.236 56.236 57.263 -1.027 RESID 286 (M): CB 33.725 33.725 32.815 0.910 RESID 286 (M): H 8.199 8.199 8.340 -0.141 RESID 287 (K): N 119.130 119.130 122.602 -3.472 RESID 287 (K): HA 4.444 4.444 4.645 -0.201 RESID 287 (K): C 174.070 174.070 174.172 -0.102 RESID 287 (K): CA 54.500 54.500 54.630 -0.130 RESID 287 (K): CB 36.660 36.660 36.301 0.359 RESID 287 (K): H 7.693 7.693 8.773 -1.080 RESID 288 (A): N 117.646 117.646 122.678 -5.032 RESID 288 (A): HA 5.800 5.800 5.731 0.069 RESID 288 (A): C 176.147 176.147 175.099 1.048 RESID 288 (A): CA 50.527 50.527 50.830 -0.303 RESID 288 (A): CB 24.268 24.268 22.872 1.396 RESID 288 (A): H 8.194 8.194 8.365 -0.171 RESID 289 (V): N 116.982 116.982 119.177 -2.195 RESID 289 (V): HA 4.600 4.600 4.218 0.382 RESID 289 (V): C 173.634 173.634 173.374 0.260 RESID 289 (V): CA 59.935 59.935 60.778 -0.843 RESID 289 (V): CB 35.682 35.682 36.009 -0.327 RESID 289 (V): H 9.084 9.084 8.332 0.752 RESID 290 (L): N 127.295 127.295 129.061 -1.766 RESID 290 (L): HA 4.400 4.400 4.546 -0.146 RESID 290 (L): C 176.403 176.403 176.178 0.225 RESID 290 (L): CA 54.363 54.363 55.035 -0.672 RESID 290 (L): CB 41.552 41.552 41.732 -0.180 RESID 290 (L): H 7.734 7.734 8.227 -0.493 RESID 291 (I): N 126.084 126.084 126.931 -0.847 RESID 291 (I): HA 3.810 3.810 4.425 -0.615 RESID 291 (I): C 176.711 176.711 174.321 2.390 RESID 291 (I): CA 62.219 62.219 59.124 3.095 RESID 291 (I): CB 37.639 37.639 41.260 -3.621 RESID 291 (I): H 8.189 8.189 9.083 -0.894 RESID 292 (G): N 115.427 115.427 114.496 0.931 RESID 292 (G): C 173.751 173.751 173.733 0.018 RESID 292 (G): CA 45.199 45.199 43.965 1.234 RESID 292 (G): H 8.358 8.358 8.395 -0.037 RESID 293 (M): N 119.521 119.521 119.379 0.142 RESID 293 (M): C 175.814 175.814 175.908 -0.094 RESID 293 (M): CA 55.231 55.231 55.514 -0.284 RESID 293 (M): CB 33.114 33.114 34.078 -0.964 RESID 293 (M): H 8.286 8.286 8.160 0.126 RESID 294 (K): CA 54.135 54.135 54.847 -0.712 RESID 294 (K): CB 32.313 32.313 33.832 -1.519 RESID 294 (K): H 8.297 8.297 8.132 0.165 N HA C CA CB H RESID 182 (P): ----- -0.179 -0.627 -0.782 -0.207 ----- RESID 183 (S): 1.835 -0.060 -1.145 -0.734 0.000 0.022 RESID 184 (K): -8.137 -0.238 2.557 -1.069 -0.609 -0.768 RESID 185 (M): 2.219 0.096 -1.077 1.175 0.182 0.310 RESID 186 (L): 1.540 -0.649 -0.037 0.094 -0.083 0.617 RESID 187 (L): 4.232 -0.749 -0.323 1.139 -1.937 0.038 RESID 188 (V): 12.513 -0.208 -0.101 1.492 -2.376 1.202 RESID 189 (Y): 8.469 -0.413 -2.182 1.425 -0.857 0.768 RESID 190 (D): 0.937 -0.091 1.761 0.332 -1.784 -0.011 RESID 191 (L): -0.931 -0.947 -0.050 1.791 0.893 0.057 RESID 192 (Y): -5.668 -0.323 -0.709 0.380 -1.805 -0.646 RESID 193 (L): -3.038 0.168 2.037 1.090 -0.147 -0.590 RESID 194 (S): -3.169 0.391 ----- -4.050 0.756 0.180 RESID 195 (P): ----- 0.184 -2.239 -0.883 -0.044 ----- RESID 196 (K): 0.343 -0.094 -0.819 -1.071 -0.078 -0.323 RESID 197 (L): -3.941 -0.136 -0.307 -2.295 -0.854 -0.550 RESID 198 (W): 1.766 -0.190 0.909 0.761 -0.407 -0.467 RESID 199 (A): -1.384 0.762 -0.602 0.106 -0.217 0.753 RESID 200 (L): 0.482 -0.150 0.760 0.597 -1.588 0.020 RESID 201 (A): -0.349 -0.094 1.307 -0.395 0.991 0.199 RESID 202 (T): -6.531 -0.214 ----- 0.073 0.309 -0.829 RESID 206 (N): ----- 0.055 ----- -0.769 1.797 ----- RESID 207 (G): ----- ----- -0.182 0.285 ----- ----- RESID 208 (R): -3.680 ----- -1.309 -1.978 2.631 -0.103 RESID 209 (V): -0.101 0.042 -1.080 -1.637 -1.193 -0.526 RESID 210 (Q): 3.464 0.047 -0.595 0.981 -0.115 -0.178 RESID 211 (E): -1.126 ----- -0.978 0.497 5.509 -0.044 RESID 212 (K): -1.842 -0.102 0.153 -0.783 -0.036 0.131 RESID 213 (V): 3.548 -0.294 -0.398 0.749 -0.532 0.150 RESID 214 (M): -1.058 -0.434 -1.735 2.337 -2.332 0.701 RESID 215 (E): -2.095 -0.339 -0.615 0.056 -0.598 -0.181 RESID 216 (H): -0.404 -0.131 -0.433 0.402 0.585 0.155 RESID 217 (L): -1.284 -0.411 ----- 0.691 -0.175 0.543 RESID 218 (L): 1.865 0.186 -2.025 2.527 -2.162 1.343 RESID 219 (K): -6.292 -0.122 0.083 -0.884 -0.090 0.144 RESID 220 (L): -0.757 -0.194 -0.084 -0.527 0.183 0.752 RESID 221 (F): -4.421 1.391 0.426 0.204 -0.613 -0.687 RESID 222 (G): 2.677 ----- -0.966 -0.511 ----- -0.067 RESID 223 (T): -5.895 -0.299 -0.161 -1.304 0.009 -0.852 RESID 224 (F): 0.998 -0.685 -0.218 3.583 -0.578 0.623 RESID 225 (G): -3.471 ----- -3.203 -0.812 ----- 0.083 RESID 226 (V): -6.910 0.034 0.963 0.316 -0.052 -0.199 RESID 227 (I): 5.858 -0.472 -9.512 -0.969 1.628 0.331 RESID 228 (S): -0.174 0.013 1.500 -0.699 0.654 -0.268 RESID 229 (S): -1.801 0.659 -0.088 -1.377 -0.864 0.038 RESID 230 (V): -2.646 0.322 -2.672 -0.233 2.809 -0.374 RESID 231 (R): -3.499 0.551 -0.251 -0.415 3.746 -0.906 RESID 232 (I): 2.428 0.170 0.828 -1.444 -1.474 0.190 RESID 233 (L): 4.975 -0.158 -0.610 -0.098 -1.026 0.355 RESID 234 (K): -1.280 -0.120 ----- -0.937 0.983 -0.187 RESID 235 (P): ----- -0.499 -0.977 0.264 0.929 ----- RESID 236 (G): 0.386 ----- -0.300 -0.743 ----- -0.121 RESID 237 (R): -2.252 -0.503 0.373 0.548 -0.925 -0.505 RESID 238 (E): 1.477 -0.407 1.911 0.806 -1.195 0.392 RESID 239 (L): -1.137 -0.082 ----- 0.310 -0.332 0.283 RESID 240 (P): ----- -0.495 ----- 3.736 2.303 ----- RESID 241 (P): ----- ----- -0.022 -0.174 0.354 ----- RESID 242 (D): -2.065 -0.077 ----- -1.142 -1.353 0.467 RESID 243 (I): 2.151 -0.096 -0.189 -0.381 -0.024 -0.539 RESID 244 (R): -0.227 -0.113 -0.386 -0.835 -0.578 -0.574 RESID 245 (R): -1.470 ----- ----- 0.422 ----- 0.192 RESID 246 (I): -6.028 0.423 0.758 -0.719 0.161 -0.158 RESID 247 (S): 1.637 2.041 -1.698 0.551 0.448 -0.219 RESID 248 (S): -0.560 -0.137 -0.438 0.642 -0.248 0.083 RESID 249 (R): -0.032 -0.040 -1.232 -0.069 -0.747 0.150 RESID 250 (Y): 0.977 -0.205 ----- 3.159 1.600 0.313 RESID 251 (S): ----- -0.369 0.566 0.749 -0.520 ----- RESID 252 (Q): -2.558 -0.213 1.847 2.695 -3.319 0.449 RESID 253 (V): -2.589 -0.241 0.019 2.387 -0.065 -0.753 RESID 254 (G): 6.220 ----- 0.686 -1.541 ----- 0.572 RESID 255 (T): -4.122 0.019 4.076 0.056 -0.287 0.070 RESID 256 (Q): -5.052 0.101 0.160 -1.514 2.444 -0.766 RESID 257 (E): -0.705 0.152 1.033 2.028 -3.910 0.316 RESID 258 (C): -2.769 -0.227 -0.635 0.019 0.033 0.240 RESID 259 (A): -4.622 0.439 0.181 -0.148 1.141 1.043 RESID 260 (I): -1.013 0.263 1.129 -0.583 0.081 -0.028 RESID 261 (V): 7.202 -1.005 -1.929 2.660 -0.584 -0.258 RESID 262 (E): 4.214 0.682 0.318 -0.796 -0.079 0.601 RESID 263 (F): 4.541 -0.528 -1.531 2.066 -0.224 0.726 RESID 264 (E): -0.817 -0.102 0.204 0.979 0.457 -0.759 RESID 265 (E): -0.537 0.315 1.443 -1.550 -0.856 1.034 RESID 266 (V): -1.394 -0.295 -0.259 -0.236 -0.850 -0.053 RESID 267 (E): -1.218 -0.292 -0.150 0.293 -0.425 0.026 RESID 268 (A): -2.420 -0.137 -2.301 -0.405 2.130 -0.964 RESID 269 (A): -1.275 -0.717 -0.051 0.115 -0.548 -0.908 RESID 270 (I): -1.694 -0.147 1.106 0.480 -0.183 -0.559 RESID 271 (K): 0.864 -0.157 0.944 0.483 -0.158 0.198 RESID 272 (A): 1.585 -1.322 -3.561 0.113 3.290 0.846 RESID 273 (H): -0.658 -0.037 -0.418 0.606 0.512 -0.456 RESID 274 (E): -0.082 -0.041 0.463 0.135 -0.065 0.721 RESID 275 (F): 2.104 -0.105 -0.275 0.986 0.851 0.399 RESID 276 (M): -3.223 0.443 -2.662 -2.069 -2.350 0.284 RESID 277 (I): 5.638 0.006 0.894 -0.239 0.423 -0.502 RESID 278 (T): -1.037 -0.031 -0.712 -0.972 0.603 -0.157 RESID 279 (E): 1.485 -0.195 -3.739 0.041 -0.599 0.261 RESID 280 (S): -2.102 0.031 2.935 -3.974 1.997 -0.370 RESID 281 (Q): 1.743 0.111 -0.803 -0.569 -0.742 0.103 RESID 282 (G): 1.811 ----- -0.531 -0.010 ----- -0.257 RESID 283 (K): -4.802 ----- -0.337 1.251 0.721 0.072 RESID 284 (E): -5.947 0.157 ----- -0.910 1.054 -0.401 RESID 285 (N): 2.593 -0.605 -0.230 -0.291 -0.003 -0.435 RESID 286 (M): -1.022 -0.029 -1.511 -1.027 0.910 -0.141 RESID 287 (K): -3.472 -0.201 -0.102 -0.130 0.359 -1.080 RESID 288 (A): -5.032 0.069 1.048 -0.303 1.396 -0.171 RESID 289 (V): -2.195 0.382 0.260 -0.843 -0.327 0.752 RESID 290 (L): -1.766 -0.146 0.225 -0.672 -0.180 -0.493 RESID 291 (I): -0.847 -0.615 2.390 3.095 -3.621 -0.894 RESID 292 (G): 0.931 ----- 0.018 1.234 ----- -0.037 RESID 293 (M): 0.142 ----- -0.094 -0.284 -0.964 0.126 RESID 294 (K): ----- ----- ----- -0.712 -1.519 0.165 DATA CS_STAT_INFO N RMS: 3.460 ppm Count: 102 Average Difference: 0.488 +/- 3.443 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 109 Average Difference: 0.055 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.631 ppm Count: 98 Average Difference: 0.267 +/- 1.618 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 111 Average Difference: -0.057 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.414 ppm Count: 103 Average Difference: 0.047 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 103 Average Difference: 0.003 +/- 0.516 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 123.572 0.246 RESID 181 (L): HA 4.556 4.556 4.860 -0.304 RESID 181 (L): CA 54.450 54.450 53.548 0.902 RESID 181 (L): CB 41.878 41.878 40.978 0.900 RESID 181 (L): H 8.061 8.061 7.971 0.090 RESID 182 (P): HA 4.314 4.314 4.364 -0.050 RESID 182 (P): C 175.737 175.737 176.489 -0.752 RESID 182 (P): CA 63.022 63.022 63.946 -0.924 RESID 182 (P): CB 32.040 32.040 32.316 -0.276 RESID 183 (S): N 115.771 115.771 113.853 1.918 RESID 183 (S): HA 4.518 4.518 4.545 -0.027 RESID 183 (S): C 171.762 171.762 172.905 -1.143 RESID 183 (S): CA 57.560 57.560 58.232 -0.672 RESID 183 (S): CB 65.372 65.372 65.234 0.138 RESID 183 (S): H 7.681 7.681 7.949 -0.268 RESID 184 (K): N 115.030 115.030 122.858 -7.828 RESID 184 (K): HA 4.245 4.245 4.412 -0.167 RESID 184 (K): C 177.540 177.540 174.957 2.583 RESID 184 (K): CA 56.158 56.158 56.839 -0.681 RESID 184 (K): CB 32.747 32.747 32.896 -0.149 RESID 184 (K): H 7.898 7.898 8.408 -0.510 RESID 185 (M): N 120.834 120.834 121.465 -0.631 RESID 185 (M): HA 5.000 5.000 4.720 0.280 RESID 185 (M): C 172.762 172.762 174.558 -1.796 RESID 185 (M): CA 55.185 55.185 54.501 0.684 RESID 185 (M): CB 36.008 36.008 34.756 1.252 RESID 185 (M): H 8.481 8.481 8.214 0.267 RESID 186 (L): N 124.482 124.482 126.571 -2.089 RESID 186 (L): HA 4.770 4.770 4.917 -0.147 RESID 186 (L): C 174.660 174.660 174.742 -0.082 RESID 186 (L): CA 53.267 53.267 54.266 -0.999 RESID 186 (L): CB 45.792 45.792 44.376 1.417 RESID 186 (L): H 8.988 8.988 8.069 0.919 RESID 187 (L): N 127.927 127.927 125.808 2.119 RESID 187 (L): HA 4.900 4.900 5.944 -1.044 RESID 187 (L): C 174.660 174.660 175.048 -0.388 RESID 187 (L): CA 53.952 53.952 52.653 1.300 RESID 187 (L): CB 42.857 42.857 45.841 -2.984 RESID 187 (L): H 8.913 8.913 8.735 0.178 RESID 188 (V): N 127.959 127.959 117.014 10.945 RESID 188 (V): HA 5.089 5.089 5.167 -0.078 RESID 188 (V): C 174.814 174.814 174.895 -0.081 RESID 188 (V): CA 60.750 60.750 59.376 1.374 RESID 188 (V): CB 33.073 33.073 34.579 -1.506 RESID 188 (V): H 9.606 9.606 8.937 0.669 RESID 189 (Y): N 123.271 123.271 115.598 7.673 RESID 189 (Y): HA 5.052 5.052 5.388 -0.336 RESID 189 (Y): C 172.609 172.609 174.264 -1.655 RESID 189 (Y): CA 55.825 55.825 56.084 -0.259 RESID 189 (Y): CB 38.943 38.943 40.888 -1.945 RESID 189 (Y): H 9.002 9.002 8.766 0.236 RESID 190 (D): N 120.068 120.068 120.434 -0.366 RESID 190 (D): HA 4.382 4.382 4.469 -0.087 RESID 190 (D): C 176.790 176.790 175.139 1.651 RESID 190 (D): CA 55.733 55.733 55.257 0.476 RESID 190 (D): CB 38.617 38.617 40.391 -1.774 RESID 190 (D): H 9.198 9.198 9.187 0.011 RESID 191 (L): N 113.315 113.315 113.633 -0.318 RESID 191 (L): HA 3.521 3.521 4.489 -0.968 RESID 191 (L): C 178.121 178.121 178.198 -0.077 RESID 191 (L): CA 58.199 58.199 56.749 1.450 RESID 191 (L): CB 41.878 41.878 41.100 0.778 RESID 191 (L): H 8.081 8.081 8.180 -0.099 RESID 192 (Y): N 110.419 110.419 120.078 -9.659 RESID 192 (Y): HA 4.270 4.270 4.492 -0.222 RESID 192 (Y): C 175.506 175.506 176.104 -0.598 RESID 192 (Y): CA 58.291 58.291 57.819 0.472 RESID 192 (Y): CB 36.008 36.008 37.234 -1.226 RESID 192 (Y): H 7.736 7.736 8.068 -0.332 RESID 193 (L): N 118.193 118.193 119.420 -1.227 RESID 193 (L): HA 4.224 4.224 3.842 0.382 RESID 193 (L): C 177.967 177.967 176.243 1.724 RESID 193 (L): CA 54.865 54.865 54.605 0.260 RESID 193 (L): CB 41.226 41.226 41.514 -0.288 RESID 193 (L): H 7.306 7.306 7.874 -0.568 RESID 194 (S): N 113.458 113.458 116.110 -2.652 RESID 194 (S): HA 4.900 4.900 4.808 0.092 RESID 194 (S): CA 55.011 55.011 56.478 -1.467 RESID 194 (S): CB 64.197 64.197 64.060 0.137 RESID 194 (S): H 7.501 7.501 7.276 0.225 RESID 195 (P): HA 4.195 4.195 4.072 0.123 RESID 195 (P): C 175.762 175.762 177.447 -1.685 RESID 195 (P): CA 64.441 64.441 65.175 -0.734 RESID 195 (P): CB 31.769 31.769 31.811 -0.043 RESID 196 (K): N 115.802 115.802 115.267 0.535 RESID 196 (K): HA 4.045 4.045 4.106 -0.061 RESID 196 (K): C 177.513 177.513 177.622 -0.109 RESID 196 (K): CA 57.575 57.575 58.266 -0.691 RESID 196 (K): CB 32.095 32.095 31.989 0.106 RESID 196 (K): H 7.687 7.687 8.106 -0.419 RESID 197 (L): N 117.646 117.646 119.072 -1.426 RESID 197 (L): HA 4.130 4.130 4.277 -0.147 RESID 197 (L): C 177.865 177.865 178.402 -0.537 RESID 197 (L): CA 55.596 55.596 57.317 -1.721 RESID 197 (L): CB 41.552 41.552 42.904 -1.352 RESID 197 (L): H 7.414 7.414 7.664 -0.250 RESID 198 (W): N 119.794 119.794 117.885 1.909 RESID 198 (W): HA 4.474 4.474 4.606 -0.132 RESID 198 (W): C 177.813 177.813 177.148 0.665 RESID 198 (W): CA 59.204 59.204 58.370 0.834 RESID 198 (W): CB 28.834 28.834 29.189 -0.355 RESID 198 (W): H 7.758 7.758 7.814 -0.056 RESID 199 (A): N 120.459 120.459 121.891 -1.432 RESID 199 (A): HA 3.924 3.924 3.158 0.766 RESID 199 (A): C 177.201 177.201 178.657 -1.456 RESID 199 (A): CA 53.587 53.587 53.473 0.114 RESID 199 (A): CB 18.072 18.072 17.666 0.406 RESID 199 (A): H 7.777 7.777 6.750 1.027 RESID 200 (L): N 117.255 117.255 117.490 -0.235 RESID 200 (L): HA 4.151 4.151 4.065 0.086 RESID 200 (L): C 176.813 176.813 175.728 1.085 RESID 200 (L): CA 55.322 55.322 54.778 0.544 RESID 200 (L): CB 41.878 41.878 42.424 -0.546 RESID 200 (L): H 7.697 7.697 7.516 0.181 RESID 201 (A): N 121.005 121.005 118.996 2.009 RESID 201 (A): HA 4.052 4.052 4.082 -0.030 RESID 201 (A): C 178.326 178.326 176.132 2.194 RESID 201 (A): CA 52.491 52.491 52.730 -0.239 RESID 201 (A): CB 19.050 19.050 18.651 0.399 RESID 201 (A): H 7.540 7.540 6.970 0.570 RESID 202 (T): N 113.505 113.505 117.283 -3.778 RESID 202 (T): HA 4.387 4.387 4.663 -0.276 RESID 202 (T): CA 60.118 60.118 59.527 0.591 RESID 202 (T): CB 69.218 69.218 70.694 -1.476 RESID 202 (T): H 7.554 7.554 8.216 -0.662 RESID 206 (N): HA 4.760 4.760 4.762 -0.002 RESID 206 (N): CA 52.530 52.530 54.102 -1.572 RESID 206 (N): CB 41.380 41.380 38.893 2.487 RESID 207 (G): C 173.788 173.788 173.511 0.277 RESID 207 (G): CA 45.097 45.097 44.794 0.303 RESID 208 (R): N 120.021 120.021 123.159 -3.138 RESID 208 (R): C 176.737 176.737 177.896 -1.159 RESID 208 (R): CA 54.980 54.980 57.569 -2.589 RESID 208 (R): CB 33.065 33.065 30.801 2.264 RESID 208 (R): H 8.282 8.282 8.252 0.030 RESID 209 (V): N 120.068 120.068 118.313 1.755 RESID 209 (V): HA 3.751 3.751 3.687 0.064 RESID 209 (V): C 176.839 176.839 178.163 -1.324 RESID 209 (V): CA 65.005 65.005 66.369 -1.364 RESID 209 (V): CB 30.138 30.138 31.320 -1.182 RESID 209 (V): H 8.003 8.003 8.751 -0.748 RESID 210 (Q): N 121.364 121.364 118.265 3.099 RESID 210 (Q): HA 3.990 3.990 3.981 0.009 RESID 210 (Q): C 177.608 177.608 178.227 -0.619 RESID 210 (Q): CA 59.707 59.707 58.893 0.814 RESID 210 (Q): CB 27.855 27.855 27.834 0.021 RESID 210 (Q): H 8.416 8.416 8.590 -0.174 RESID 211 (E): N 119.489 119.489 120.273 -0.784 RESID 211 (E): C 177.788 177.788 179.026 -1.238 RESID 211 (E): CA 59.387 59.387 59.255 0.132 RESID 211 (E): CB 34.930 34.930 29.513 5.417 RESID 211 (E): H 8.258 8.258 8.245 0.013 RESID 212 (K): N 118.864 118.864 119.304 -0.440 RESID 212 (K): HA 3.934 3.934 4.105 -0.171 RESID 212 (K): C 179.249 179.249 179.364 -0.115 RESID 212 (K): CA 59.296 59.296 59.376 -0.080 RESID 212 (K): CB 32.421 32.421 32.347 0.074 RESID 212 (K): H 7.765 7.765 7.765 0.000 RESID 213 (V): N 121.662 121.662 115.350 6.312 RESID 213 (V): HA 3.505 3.505 3.816 -0.311 RESID 213 (V): C 177.634 177.634 177.847 -0.213 RESID 213 (V): CA 66.905 66.905 65.777 1.128 RESID 213 (V): CB 31.443 31.443 31.682 -0.239 RESID 213 (V): H 8.085 8.085 7.680 0.405 RESID 214 (M): N 117.927 117.927 120.541 -2.614 RESID 214 (M): HA 3.676 3.676 3.899 -0.223 RESID 214 (M): C 176.813 176.813 178.445 -1.632 RESID 214 (M): CA 61.112 61.112 59.317 1.795 RESID 214 (M): CB 29.812 29.812 32.407 -2.595 RESID 214 (M): H 8.297 8.297 7.680 0.617 RESID 215 (E): N 117.912 117.912 118.491 -0.579 RESID 215 (E): HA 3.674 3.674 3.950 -0.276 RESID 215 (E): C 178.224 178.224 178.988 -0.764 RESID 215 (E): CA 59.707 59.707 59.633 0.074 RESID 215 (E): CB 29.160 29.160 29.478 -0.318 RESID 215 (E): H 8.405 8.405 7.969 0.436 RESID 216 (H): N 118.381 118.381 118.874 -0.493 RESID 216 (H): HA 4.234 4.234 4.304 -0.070 RESID 216 (H): C 177.506 177.506 178.178 -0.672 RESID 216 (H): CA 60.031 60.031 59.857 0.174 RESID 216 (H): CB 30.464 30.464 29.816 0.648 RESID 216 (H): H 7.967 7.967 7.683 0.284 RESID 217 (L): N 117.209 117.209 119.521 -2.312 RESID 217 (L): HA 3.890 3.890 4.120 -0.230 RESID 217 (L): CA 57.895 57.895 57.434 0.461 RESID 217 (L): CB 41.552 41.552 41.461 0.091 RESID 217 (L): H 8.273 8.273 8.530 -0.257 RESID 218 (L): N 122.302 122.302 120.616 1.686 RESID 218 (L): HA 4.009 4.009 3.772 0.237 RESID 218 (L): C 177.096 177.096 178.462 -1.366 RESID 218 (L): CA 60.750 60.750 58.594 2.156 RESID 218 (L): CB 39.269 39.269 41.425 -2.156 RESID 218 (L): H 9.017 9.017 7.437 1.580 RESID 219 (K): N 112.614 112.614 118.346 -5.732 RESID 219 (K): HA 3.858 3.858 3.914 -0.056 RESID 219 (K): C 179.121 179.121 179.441 -0.320 RESID 219 (K): CA 58.573 58.573 59.517 -0.944 RESID 219 (K): CB 32.095 32.095 32.126 -0.031 RESID 219 (K): H 7.581 7.581 7.439 0.142 RESID 220 (L): N 120.068 120.068 120.477 -0.409 RESID 220 (L): HA 3.812 3.812 4.052 -0.240 RESID 220 (L): C 178.711 178.711 179.140 -0.429 RESID 220 (L): CA 57.423 57.423 58.222 -0.799 RESID 220 (L): CB 42.531 42.531 42.254 0.277 RESID 220 (L): H 8.175 8.175 7.497 0.678 RESID 221 (F): N 112.614 112.614 117.466 -4.852 RESID 221 (F): HA 4.880 4.880 3.163 1.717 RESID 221 (F): C 177.788 177.788 177.326 0.462 RESID 221 (F): CA 61.077 61.077 59.306 1.771 RESID 221 (F): CB 38.291 38.291 38.344 -0.053 RESID 221 (F): H 8.298 8.298 8.840 -0.542 RESID 222 (G): N 109.176 109.176 106.724 2.452 RESID 222 (G): C 174.890 174.890 175.890 -1.000 RESID 222 (G): CA 46.118 46.118 46.976 -0.858 RESID 222 (G): H 8.115 8.115 8.612 -0.497 RESID 223 (T): N 111.083 111.083 116.832 -5.749 RESID 223 (T): HA 3.722 3.722 3.980 -0.258 RESID 223 (T): C 175.378 175.378 175.576 -0.198 RESID 223 (T): CA 63.863 63.863 65.079 -1.216 RESID 223 (T): CB 68.684 68.684 68.675 0.009 RESID 223 (T): H 6.838 6.838 7.706 -0.868 RESID 224 (F): N 118.193 118.193 117.115 1.078 RESID 224 (F): HA 4.208 4.208 4.804 -0.596 RESID 224 (F): C 175.198 175.198 175.171 0.027 RESID 224 (F): CA 60.026 60.026 56.071 3.955 RESID 224 (F): CB 39.269 39.269 39.535 -0.266 RESID 224 (F): H 7.551 7.551 6.806 0.745 RESID 225 (G): N 104.176 104.176 106.958 -2.782 RESID 225 (G): C 170.167 170.167 173.388 -3.221 RESID 225 (G): CA 44.487 44.487 45.202 -0.715 RESID 225 (G): H 7.402 7.402 7.204 0.198 RESID 226 (V): N 116.708 116.708 124.382 -7.674 RESID 226 (V): HA 3.904 3.904 3.786 0.118 RESID 226 (V): C 177.044 177.044 175.859 1.185 RESID 226 (V): CA 64.045 64.045 63.555 0.490 RESID 226 (V): CB 32.421 32.421 32.506 -0.085 RESID 226 (V): H 8.049 8.049 8.177 -0.128 RESID 227 (I): N 131.052 131.052 125.306 5.746 RESID 227 (I): HA 4.026 4.026 4.505 -0.479 RESID 227 (I): C 166.403 166.403 175.416 -9.013 RESID 227 (I): CA 60.848 60.848 61.371 -0.523 RESID 227 (I): CB 39.596 39.596 38.253 1.343 RESID 227 (I): H 8.704 8.704 8.253 0.451 RESID 228 (S): N 122.302 122.302 121.645 0.657 RESID 228 (S): HA 4.400 4.400 4.451 -0.051 RESID 228 (S): C 176.147 176.147 174.252 1.895 RESID 228 (S): CA 59.492 59.492 59.960 -0.468 RESID 228 (S): CB 64.649 64.649 64.329 0.320 RESID 228 (S): H 8.995 8.995 9.237 -0.242 RESID 229 (S): N 112.301 112.301 112.134 0.167 RESID 229 (S): HA 5.201 5.201 4.621 0.580 RESID 229 (S): C 171.891 171.891 171.690 0.201 RESID 229 (S): CA 57.651 57.651 57.976 -0.325 RESID 229 (S): CB 65.159 65.159 64.148 1.011 RESID 229 (S): H 7.565 7.565 7.613 -0.048 RESID 230 (V): N 120.457 120.457 123.598 -3.141 RESID 230 (V): HA 4.950 4.950 4.774 0.176 RESID 230 (V): C 172.891 172.891 174.547 -1.656 RESID 230 (V): CA 60.848 60.848 61.187 -0.339 RESID 230 (V): CB 35.030 35.030 33.678 1.352 RESID 230 (V): H 8.145 8.145 8.465 -0.320 RESID 231 (R): N 124.802 124.802 128.592 -3.790 RESID 231 (R): HA 5.161 5.161 4.632 0.529 RESID 231 (R): C 174.634 174.634 174.219 0.415 RESID 231 (R): CA 54.317 54.317 54.927 -0.610 RESID 231 (R): CB 34.704 34.704 31.738 2.966 RESID 231 (R): H 8.307 8.307 9.106 -0.799 RESID 232 (I): N 124.177 124.177 127.284 -3.107 RESID 232 (I): HA 4.720 4.720 4.185 0.535 RESID 232 (I): C 175.403 175.403 174.472 0.931 RESID 232 (I): CA 58.216 58.216 60.539 -2.323 RESID 232 (I): CB 37.965 37.965 39.881 -1.916 RESID 232 (I): H 8.624 8.624 8.604 0.020 RESID 233 (L): N 130.150 130.150 128.519 1.631 RESID 233 (L): HA 4.730 4.730 4.938 -0.208 RESID 233 (L): C 175.096 175.096 174.965 0.131 RESID 233 (L): CA 53.404 53.404 53.674 -0.270 RESID 233 (L): CB 42.205 42.205 43.903 -1.698 RESID 233 (L): H 9.283 9.283 9.210 0.073 RESID 234 (K): N 123.239 123.239 124.610 -1.371 RESID 234 (K): HA 4.639 4.639 4.729 -0.090 RESID 234 (K): CA 53.404 53.404 53.070 0.334 RESID 234 (K): CB 33.399 33.399 32.343 1.056 RESID 234 (K): H 8.420 8.420 8.649 -0.229 RESID 235 (P): HA 3.893 3.893 4.312 -0.419 RESID 235 (P): C 177.019 177.019 177.435 -0.416 RESID 235 (P): CA 63.550 63.550 63.435 0.114 RESID 235 (P): CB 32.747 32.747 31.891 0.856 RESID 236 (G): N 110.426 110.426 109.708 0.718 RESID 236 (G): C 174.112 174.112 174.297 -0.185 RESID 236 (G): CA 45.466 45.466 45.708 -0.242 RESID 236 (G): H 8.623 8.623 8.822 -0.199 RESID 237 (R): N 118.583 118.583 119.427 -0.844 RESID 237 (R): HA 4.113 4.113 4.491 -0.378 RESID 237 (R): C 176.096 176.096 175.821 0.275 RESID 237 (R): CA 56.820 56.820 56.136 0.684 RESID 237 (R): CB 31.116 31.116 32.328 -1.212 RESID 237 (R): H 7.355 7.355 7.964 -0.609 RESID 238 (E): N 122.334 122.334 120.955 1.379 RESID 238 (E): HA 4.059 4.059 4.579 -0.520 RESID 238 (E): C 176.455 176.455 174.671 1.784 RESID 238 (E): CA 57.012 57.012 56.155 0.857 RESID 238 (E): CB 29.812 29.812 32.430 -2.618 RESID 238 (E): H 8.593 8.593 8.007 0.586 RESID 239 (L): N 126.357 126.357 126.261 0.096 RESID 239 (L): HA 4.650 4.650 4.798 -0.148 RESID 239 (L): CA 52.125 52.125 51.845 0.280 RESID 239 (L): CB 43.183 43.183 44.526 -1.343 RESID 239 (L): H 8.577 8.577 8.457 0.120 RESID 240 (P): HA 4.261 4.261 4.649 -0.388 RESID 240 (P): CA 65.000 65.000 61.759 3.241 RESID 240 (P): CB 34.052 34.052 31.144 2.908 RESID 241 (P): C 178.352 178.352 178.431 -0.079 RESID 241 (P): CA 65.470 65.470 65.850 -0.380 RESID 241 (P): CB 31.830 31.830 31.780 0.050 RESID 242 (D): N 115.107 115.107 117.179 -2.072 RESID 242 (D): HA 4.286 4.286 4.445 -0.159 RESID 242 (D): CA 56.555 56.555 57.352 -0.797 RESID 242 (D): CB 39.269 39.269 40.734 -1.465 RESID 242 (D): H 8.947 8.947 8.680 0.267 RESID 243 (I): N 117.646 117.646 115.294 2.352 RESID 243 (I): HA 4.036 4.036 4.240 -0.204 RESID 243 (I): C 177.737 177.737 177.856 -0.119 RESID 243 (I): CA 60.437 60.437 61.919 -1.482 RESID 243 (I): CB 36.660 36.660 36.779 -0.119 RESID 243 (I): H 7.340 7.340 7.936 -0.596 RESID 244 (R): N 122.334 122.334 121.405 0.929 RESID 244 (R): HA 3.808 3.808 4.002 -0.194 RESID 244 (R): C 178.608 178.608 178.436 0.172 RESID 244 (R): CA 59.752 59.752 58.951 0.801 RESID 244 (R): CB 29.486 29.486 29.375 0.111 RESID 244 (R): H 8.208 8.208 7.984 0.224 RESID 245 (R): N 115.739 115.739 117.217 -1.478 RESID 245 (R): CA 58.885 58.885 58.535 0.350 RESID 245 (R): H 7.732 7.732 7.538 0.194 RESID 246 (I): N 113.896 113.896 115.937 -2.041 RESID 246 (I): HA 4.330 4.330 4.163 0.167 RESID 246 (I): C 177.557 177.557 177.275 0.282 RESID 246 (I): CA 62.858 62.858 64.208 -1.350 RESID 246 (I): CB 38.617 38.617 38.082 0.535 RESID 246 (I): H 7.475 7.475 7.522 -0.047 RESID 247 (S): N 116.318 116.318 116.618 -0.300 RESID 247 (S): HA 4.166 4.166 3.411 0.755 RESID 247 (S): C 175.173 175.173 175.596 -0.423 RESID 247 (S): CA 61.305 61.305 61.344 -0.039 RESID 247 (S): CB 62.915 62.915 62.908 0.007 RESID 247 (S): H 7.880 7.880 8.239 -0.359 RESID 248 (S): N 115.771 115.771 111.630 4.141 RESID 248 (S): HA 4.115 4.115 4.182 -0.067 RESID 248 (S): C 174.839 174.839 174.895 -0.056 RESID 248 (S): CA 60.666 60.666 59.640 1.026 RESID 248 (S): CB 62.702 62.702 63.032 -0.330 RESID 248 (S): H 7.752 7.752 7.526 0.226 RESID 249 (R): N 119.130 119.130 120.284 -1.154 RESID 249 (R): HA 4.350 4.350 4.183 0.167 RESID 249 (R): C 175.275 175.275 177.720 -2.445 RESID 249 (R): CA 56.464 56.464 56.766 -0.302 RESID 249 (R): CB 30.764 30.764 31.628 -0.864 RESID 249 (R): H 7.372 7.372 7.388 -0.016 RESID 250 (Y): N 119.130 119.130 116.837 2.293 RESID 250 (Y): HA 4.620 4.620 4.719 -0.099 RESID 250 (Y): CA 56.647 56.647 54.830 1.817 RESID 250 (Y): CB 37.965 37.965 36.338 1.627 RESID 250 (Y): H 7.530 7.530 7.299 0.231 RESID 251 (S): HA 4.100 4.100 4.225 -0.125 RESID 251 (S): C 175.583 175.583 174.502 1.081 RESID 251 (S): CA 60.670 60.670 59.638 1.032 RESID 251 (S): CB 62.700 62.700 63.187 -0.487 RESID 252 (Q): N 121.396 121.396 125.894 -4.498 RESID 252 (Q): HA 4.140 4.140 4.342 -0.202 RESID 252 (Q): C 177.480 177.480 175.029 2.451 RESID 252 (Q): CA 59.204 59.204 56.758 2.446 RESID 252 (Q): CB 26.877 26.877 29.591 -2.715 RESID 252 (Q): H 9.316 9.316 8.850 0.466 RESID 253 (V): N 117.255 117.255 118.765 -1.510 RESID 253 (V): HA 3.768 3.768 4.228 -0.460 RESID 253 (V): C 176.352 176.352 176.366 -0.014 RESID 253 (V): CA 64.639 64.639 62.030 2.609 RESID 253 (V): CB 30.464 30.464 31.330 -0.866 RESID 253 (V): H 7.540 7.540 8.281 -0.741 RESID 254 (G): N 113.552 113.552 108.387 5.165 RESID 254 (G): C 174.705 174.705 174.244 0.461 RESID 254 (G): CA 44.813 44.813 46.365 -1.552 RESID 254 (G): H 8.972 8.972 8.217 0.755 RESID 255 (T): N 108.544 108.544 112.342 -3.798 RESID 255 (T): HA 4.470 4.470 4.470 -0.000 RESID 255 (T): C 177.022 177.022 173.134 3.888 RESID 255 (T): CA 61.930 61.930 61.916 0.014 RESID 255 (T): CB 70.834 70.834 70.671 0.163 RESID 255 (T): H 7.520 7.520 7.569 -0.049 RESID 256 (Q): N 119.130 119.130 125.748 -6.618 RESID 256 (Q): HA 4.800 4.800 4.540 0.260 RESID 256 (Q): C 174.198 174.198 174.293 -0.095 RESID 256 (Q): CA 54.135 54.135 55.501 -1.366 RESID 256 (Q): CB 32.473 32.473 29.427 3.046 RESID 256 (Q): H 8.101 8.101 8.482 -0.381 RESID 257 (E): N 123.271 123.271 123.771 -0.500 RESID 257 (E): HA 4.770 4.770 4.579 0.191 RESID 257 (E): C 175.326 175.326 174.962 0.364 RESID 257 (E): CA 57.743 57.743 54.916 2.827 RESID 257 (E): CB 29.486 29.486 32.642 -3.156 RESID 257 (E): H 9.027 9.027 8.665 0.362 RESID 258 (C): N 121.396 121.396 121.609 -0.213 RESID 258 (C): HA 5.250 5.250 6.031 -0.781 RESID 258 (C): C 172.121 172.121 173.347 -1.226 RESID 258 (C): CA 57.103 57.103 56.468 0.635 RESID 258 (C): CB 31.443 31.443 32.201 -0.758 RESID 258 (C): H 8.492 8.492 8.579 -0.087 RESID 259 (A): N 121.396 121.396 125.567 -4.171 RESID 259 (A): HA 5.613 5.613 5.187 0.426 RESID 259 (A): C 175.788 175.788 175.571 0.217 RESID 259 (A): CA 50.116 50.116 50.837 -0.721 RESID 259 (A): CB 23.616 23.616 22.736 0.880 RESID 259 (A): H 9.405 9.405 8.583 0.822 RESID 260 (I): N 118.552 118.552 121.269 -2.717 RESID 260 (I): HA 5.087 5.087 5.040 0.047 RESID 260 (I): C 176.096 176.096 175.345 0.751 RESID 260 (I): CA 59.478 59.478 58.297 1.181 RESID 260 (I): CB 39.922 39.922 38.290 1.632 RESID 260 (I): H 8.916 8.916 9.287 -0.371 RESID 261 (V): N 130.115 130.115 122.096 8.019 RESID 261 (V): HA 4.241 4.241 5.166 -0.925 RESID 261 (V): C 172.916 172.916 175.127 -2.211 RESID 261 (V): CA 61.259 61.259 59.153 2.106 RESID 261 (V): CB 33.399 33.399 33.597 -0.198 RESID 261 (V): H 8.961 8.961 9.186 -0.225 RESID 262 (E): N 127.615 127.615 124.253 3.362 RESID 262 (E): HA 5.036 5.036 4.548 0.488 RESID 262 (E): C 175.173 175.173 175.351 -0.178 RESID 262 (E): CA 54.089 54.089 54.192 -0.103 RESID 262 (E): CB 33.073 33.073 32.025 1.048 RESID 262 (E): H 8.582 8.582 8.422 0.160 RESID 263 (F): N 126.365 126.365 123.482 2.883 RESID 263 (F): HA 4.750 4.750 4.995 -0.245 RESID 263 (F): C 175.608 175.608 177.169 -1.561 RESID 263 (F): CA 58.154 58.154 56.422 1.732 RESID 263 (F): CB 40.900 40.900 39.789 1.111 RESID 263 (F): H 8.881 8.881 8.435 0.446 RESID 264 (E): N 119.130 119.130 120.000 -0.870 RESID 264 (E): HA 4.036 4.036 4.181 -0.145 RESID 264 (E): C 177.096 177.096 176.278 0.818 RESID 264 (E): CA 59.798 59.798 58.450 1.348 RESID 264 (E): CB 30.464 30.464 30.474 -0.010 RESID 264 (E): H 8.202 8.202 9.142 -0.940 RESID 265 (E): N 115.771 115.771 115.683 0.088 RESID 265 (E): HA 4.830 4.830 4.503 0.327 RESID 265 (E): C 176.762 176.762 175.204 1.558 RESID 265 (E): CA 53.861 53.861 55.693 -1.832 RESID 265 (E): CB 31.769 31.769 32.132 -0.363 RESID 265 (E): H 8.793 8.793 7.755 1.038 RESID 266 (V): N 123.818 123.818 125.428 -1.610 RESID 266 (V): HA 3.572 3.572 3.815 -0.243 RESID 266 (V): C 177.096 177.096 176.685 0.411 RESID 266 (V): CA 65.690 65.690 65.164 0.526 RESID 266 (V): CB 31.443 31.443 32.216 -0.773 RESID 266 (V): H 8.857 8.857 8.802 0.055 RESID 267 (E): N 117.919 117.919 119.080 -1.161 RESID 267 (E): HA 3.794 3.794 4.031 -0.237 RESID 267 (E): C 178.326 178.326 178.641 -0.315 RESID 267 (E): CA 60.346 60.346 60.275 0.071 RESID 267 (E): CB 28.834 28.834 29.038 -0.204 RESID 267 (E): H 8.935 8.935 8.791 0.144 RESID 268 (A): N 120.068 120.068 122.712 -2.644 RESID 268 (A): HA 3.861 3.861 3.936 -0.075 RESID 268 (A): C 177.249 177.249 179.635 -2.386 RESID 268 (A): CA 54.683 54.683 55.112 -0.429 RESID 268 (A): CB 20.355 20.355 18.108 2.248 RESID 268 (A): H 6.609 6.609 7.540 -0.931 RESID 269 (A): N 119.794 119.794 120.839 -1.045 RESID 269 (A): HA 2.975 2.975 3.923 -0.948 RESID 269 (A): C 179.249 179.249 179.597 -0.348 RESID 269 (A): CA 54.683 54.683 55.009 -0.326 RESID 269 (A): CB 17.746 17.746 18.442 -0.696 RESID 269 (A): H 6.555 6.555 7.635 -1.080 RESID 270 (I): N 116.982 116.982 118.318 -1.336 RESID 270 (I): HA 3.534 3.534 3.668 -0.134 RESID 270 (I): C 178.660 178.660 178.106 0.554 RESID 270 (I): CA 65.507 65.507 65.494 0.013 RESID 270 (I): CB 37.965 37.965 37.703 0.263 RESID 270 (I): H 8.000 8.000 7.960 0.040 RESID 271 (K): N 119.794 119.794 119.556 0.238 RESID 271 (K): HA 3.945 3.945 3.985 -0.040 RESID 271 (K): C 179.377 179.377 178.606 0.771 RESID 271 (K): CA 59.204 59.204 59.226 -0.022 RESID 271 (K): CB 32.095 32.095 32.220 -0.125 RESID 271 (K): H 7.625 7.625 7.590 0.035 RESID 272 (A): N 123.818 123.818 120.693 3.125 RESID 272 (A): HA 2.546 2.546 3.809 -1.263 RESID 272 (A): C 175.121 175.121 178.874 -3.753 RESID 272 (A): CA 54.691 54.691 53.979 0.712 RESID 272 (A): CB 20.028 20.028 16.795 3.233 RESID 272 (A): H 8.074 8.074 7.249 0.825 RESID 273 (H): N 118.193 118.193 119.595 -1.402 RESID 273 (H): HA 3.809 3.809 4.018 -0.209 RESID 273 (H): C 176.839 176.839 177.615 -0.776 RESID 273 (H): CA 60.620 60.620 60.401 0.219 RESID 273 (H): CB 30.464 30.464 30.076 0.388 RESID 273 (H): H 8.235 8.235 8.814 -0.579 RESID 274 (E): N 117.919 117.919 117.671 0.248 RESID 274 (E): HA 3.688 3.688 3.893 -0.205 RESID 274 (E): C 179.454 179.454 178.724 0.730 RESID 274 (E): CA 59.570 59.570 59.165 0.405 RESID 274 (E): CB 29.160 29.160 29.405 -0.245 RESID 274 (E): H 8.402 8.402 7.762 0.640 RESID 275 (F): N 120.459 120.459 122.799 -2.340 RESID 275 (F): HA 4.306 4.306 4.140 0.166 RESID 275 (F): C 177.249 177.249 177.725 -0.476 RESID 275 (F): CA 60.620 60.620 61.272 -0.652 RESID 275 (F): CB 39.596 39.596 39.174 0.422 RESID 275 (F): H 7.875 7.875 7.469 0.406 RESID 276 (M): N 117.646 117.646 119.170 -1.524 RESID 276 (M): HA 4.149 4.149 3.957 0.192 RESID 276 (M): C 175.429 175.429 178.307 -2.878 RESID 276 (M): CA 55.870 55.870 58.101 -2.231 RESID 276 (M): CB 30.138 30.138 32.633 -2.495 RESID 276 (M): H 7.911 7.911 8.754 -0.843 RESID 277 (I): N 121.052 121.052 120.654 0.398 RESID 277 (I): HA 3.729 3.729 3.569 0.160 RESID 277 (I): C 178.513 178.513 178.342 0.171 RESID 277 (I): CA 64.548 64.548 65.557 -1.009 RESID 277 (I): CB 37.313 37.313 37.683 -0.370 RESID 277 (I): H 8.040 8.040 8.516 -0.476 RESID 278 (T): N 114.489 114.489 113.574 0.915 RESID 278 (T): HA 3.995 3.995 3.974 0.021 RESID 278 (T): C 175.198 175.198 176.100 -0.902 RESID 278 (T): CA 65.324 65.324 65.475 -0.151 RESID 278 (T): CB 69.110 69.110 68.265 0.845 RESID 278 (T): H 7.565 7.565 8.259 -0.694 RESID 279 (E): N 121.005 121.005 120.065 0.940 RESID 279 (E): HA 4.134 4.134 3.993 0.141 RESID 279 (E): C 173.814 173.814 178.416 -4.602 RESID 279 (E): CA 57.651 57.651 58.709 -1.058 RESID 279 (E): CB 29.486 29.486 29.512 -0.026 RESID 279 (E): H 7.920 7.920 7.633 0.287 RESID 280 (S): N 112.567 112.567 113.177 -0.610 RESID 280 (S): HA 4.212 4.212 4.129 0.083 RESID 280 (S): C 177.813 177.813 175.663 2.150 RESID 280 (S): CA 56.480 56.480 60.579 -4.099 RESID 280 (S): CB 65.295 65.295 63.391 1.904 RESID 280 (S): H 7.565 7.565 8.244 -0.679 RESID 281 (Q): N 120.732 120.732 123.110 -2.378 RESID 281 (Q): HA 4.212 4.212 4.142 0.070 RESID 281 (Q): C 176.660 176.660 176.824 -0.164 RESID 281 (Q): CA 56.555 56.555 57.834 -1.279 RESID 281 (Q): CB 27.855 27.855 28.843 -0.988 RESID 281 (Q): H 7.522 7.522 7.436 0.086 RESID 282 (G): N 111.364 111.364 111.820 -0.456 RESID 282 (G): C 173.608 173.608 174.236 -0.628 RESID 282 (G): CA 45.466 45.466 45.204 0.262 RESID 282 (G): H 8.518 8.518 8.563 -0.045 RESID 283 (K): N 118.583 118.583 123.132 -4.549 RESID 283 (K): C 175.480 175.480 175.919 -0.439 RESID 283 (K): CA 55.596 55.596 54.519 1.077 RESID 283 (K): CB 33.755 33.755 33.896 -0.141 RESID 283 (K): H 7.599 7.599 7.643 -0.044 RESID 284 (E): N 120.068 120.068 126.002 -5.934 RESID 284 (E): HA 4.323 4.323 4.283 0.040 RESID 284 (E): CA 56.327 56.327 56.964 -0.637 RESID 284 (E): CB 29.486 29.486 28.726 0.760 RESID 284 (E): H 8.374 8.374 8.805 -0.431 RESID 285 (N): N 120.068 120.068 116.467 3.601 RESID 285 (N): HA 4.660 4.660 5.100 -0.440 RESID 285 (N): C 174.596 174.596 175.109 -0.513 RESID 285 (N): CA 51.440 51.440 51.902 -0.462 RESID 285 (N): CB 41.226 41.226 41.053 0.173 RESID 285 (N): H 7.949 7.949 8.254 -0.305 RESID 286 (M): N 119.130 119.130 120.993 -1.863 RESID 286 (M): HA 4.398 4.398 4.408 -0.010 RESID 286 (M): C 173.429 173.429 175.182 -1.753 RESID 286 (M): CA 56.236 56.236 56.485 -0.249 RESID 286 (M): CB 33.725 33.725 32.034 1.691 RESID 286 (M): H 8.199 8.199 8.448 -0.249 RESID 287 (K): N 119.130 119.130 123.653 -4.523 RESID 287 (K): HA 4.444 4.444 4.516 -0.072 RESID 287 (K): C 174.070 174.070 173.215 0.855 RESID 287 (K): CA 54.500 54.500 54.368 0.132 RESID 287 (K): CB 36.660 36.660 36.756 -0.096 RESID 287 (K): H 7.693 7.693 8.743 -1.050 RESID 288 (A): N 117.646 117.646 123.156 -5.510 RESID 288 (A): HA 5.800 5.800 4.904 0.896 RESID 288 (A): C 176.147 176.147 175.135 1.012 RESID 288 (A): CA 50.527 50.527 50.147 0.380 RESID 288 (A): CB 24.268 24.268 22.139 2.129 RESID 288 (A): H 8.194 8.194 8.028 0.166 RESID 289 (V): N 116.982 116.982 118.639 -1.657 RESID 289 (V): HA 4.600 4.600 4.812 -0.212 RESID 289 (V): C 173.634 173.634 174.278 -0.644 RESID 289 (V): CA 59.935 59.935 60.531 -0.596 RESID 289 (V): CB 35.682 35.682 36.708 -1.026 RESID 289 (V): H 9.084 9.084 8.712 0.372 RESID 290 (L): N 127.295 127.295 126.851 0.444 RESID 290 (L): HA 4.400 4.400 4.368 0.032 RESID 290 (L): C 176.403 176.403 176.389 0.014 RESID 290 (L): CA 54.363 54.363 54.680 -0.317 RESID 290 (L): CB 41.552 41.552 41.926 -0.374 RESID 290 (L): H 7.734 7.734 8.307 -0.573 RESID 291 (I): N 126.084 126.084 121.238 4.846 RESID 291 (I): HA 3.810 3.810 4.525 -0.715 RESID 291 (I): C 176.711 176.711 175.341 1.370 RESID 291 (I): CA 62.219 62.219 60.110 2.109 RESID 291 (I): CB 37.639 37.639 41.330 -3.691 RESID 291 (I): H 8.189 8.189 8.168 0.021 RESID 292 (G): N 115.427 115.427 114.095 1.332 RESID 292 (G): C 173.751 173.751 174.145 -0.394 RESID 292 (G): CA 45.199 45.199 45.690 -0.491 RESID 292 (G): H 8.358 8.358 8.609 -0.251 RESID 293 (M): N 119.521 119.521 117.754 1.767 RESID 293 (M): C 175.814 175.814 175.552 0.262 RESID 293 (M): CA 55.231 55.231 56.269 -1.038 RESID 293 (M): CB 33.114 33.114 33.653 -0.539 RESID 293 (M): H 8.286 8.286 8.112 0.174 RESID 294 (K): CA 54.135 54.135 54.567 -0.432 RESID 294 (K): CB 32.313 32.313 31.763 0.550 RESID 294 (K): H 8.297 8.297 8.059 0.238 N HA C CA CB H RESID 182 (P): ----- -0.050 -0.752 -0.924 -0.276 ----- RESID 183 (S): 1.918 -0.027 -1.143 -0.672 0.138 -0.268 RESID 184 (K): -7.828 -0.167 2.583 -0.681 -0.149 -0.510 RESID 185 (M): -0.631 0.280 -1.796 0.684 1.252 0.267 RESID 186 (L): -2.089 -0.147 -0.082 -0.999 1.417 0.919 RESID 187 (L): 2.119 -1.044 -0.388 1.300 -2.984 0.178 RESID 188 (V): 10.945 -0.078 -0.081 1.374 -1.506 0.669 RESID 189 (Y): 7.673 -0.336 -1.655 -0.259 -1.945 0.236 RESID 190 (D): -0.366 -0.087 1.651 0.476 -1.774 0.011 RESID 191 (L): -0.318 -0.968 -0.077 1.450 0.778 -0.099 RESID 192 (Y): -9.659 -0.222 -0.598 0.472 -1.226 -0.332 RESID 193 (L): -1.227 0.382 1.724 0.260 -0.288 -0.568 RESID 194 (S): -2.652 0.092 ----- -1.467 0.137 0.225 RESID 195 (P): ----- 0.123 -1.685 -0.734 -0.043 ----- RESID 196 (K): 0.535 -0.061 -0.109 -0.691 0.106 -0.419 RESID 197 (L): -1.426 -0.147 -0.537 -1.721 -1.352 -0.250 RESID 198 (W): 1.909 -0.132 0.665 0.834 -0.355 -0.056 RESID 199 (A): -1.432 0.766 -1.456 0.114 0.406 1.027 RESID 200 (L): -0.235 0.086 1.085 0.544 -0.546 0.181 RESID 201 (A): 2.009 -0.030 2.194 -0.239 0.399 0.570 RESID 202 (T): -3.778 -0.276 ----- 0.591 -1.476 -0.662 RESID 206 (N): ----- -0.002 ----- -1.572 2.487 ----- RESID 207 (G): ----- ----- 0.277 0.303 ----- ----- RESID 208 (R): -3.138 ----- -1.159 -2.589 2.264 0.030 RESID 209 (V): 1.755 0.064 -1.324 -1.364 -1.182 -0.748 RESID 210 (Q): 3.099 0.009 -0.619 0.814 0.021 -0.174 RESID 211 (E): -0.784 ----- -1.238 0.132 5.417 0.013 RESID 212 (K): -0.440 -0.171 -0.115 -0.080 0.074 0.000 RESID 213 (V): 6.312 -0.311 -0.213 1.128 -0.239 0.405 RESID 214 (M): -2.614 -0.223 -1.632 1.795 -2.595 0.617 RESID 215 (E): -0.579 -0.276 -0.764 0.074 -0.318 0.436 RESID 216 (H): -0.493 -0.070 -0.672 0.174 0.648 0.284 RESID 217 (L): -2.312 -0.230 ----- 0.461 0.091 -0.257 RESID 218 (L): 1.686 0.237 -1.366 2.156 -2.156 1.580 RESID 219 (K): -5.732 -0.056 -0.320 -0.944 -0.031 0.142 RESID 220 (L): -0.409 -0.240 -0.429 -0.799 0.277 0.678 RESID 221 (F): -4.852 1.717 0.462 1.771 -0.053 -0.542 RESID 222 (G): 2.452 ----- -1.000 -0.858 ----- -0.497 RESID 223 (T): -5.749 -0.258 -0.198 -1.216 0.009 -0.868 RESID 224 (F): 1.078 -0.596 0.027 3.955 -0.266 0.745 RESID 225 (G): -2.782 ----- -3.221 -0.715 ----- 0.198 RESID 226 (V): -7.674 0.118 1.185 0.490 -0.085 -0.128 RESID 227 (I): 5.746 -0.479 -9.013 -0.523 1.343 0.451 RESID 228 (S): 0.657 -0.051 1.895 -0.468 0.320 -0.242 RESID 229 (S): 0.167 0.580 0.201 -0.325 1.011 -0.048 RESID 230 (V): -3.141 0.176 -1.656 -0.339 1.352 -0.320 RESID 231 (R): -3.790 0.529 0.415 -0.610 2.966 -0.799 RESID 232 (I): -3.107 0.535 0.931 -2.323 -1.916 0.020 RESID 233 (L): 1.631 -0.208 0.131 -0.270 -1.698 0.073 RESID 234 (K): -1.371 -0.090 ----- 0.334 1.056 -0.229 RESID 235 (P): ----- -0.419 -0.416 0.114 0.856 ----- RESID 236 (G): 0.718 ----- -0.185 -0.242 ----- -0.199 RESID 237 (R): -0.844 -0.378 0.275 0.684 -1.212 -0.609 RESID 238 (E): 1.379 -0.520 1.784 0.857 -2.618 0.586 RESID 239 (L): 0.096 -0.148 ----- 0.280 -1.343 0.120 RESID 240 (P): ----- -0.388 ----- 3.241 2.908 ----- RESID 241 (P): ----- ----- -0.079 -0.380 0.050 ----- RESID 242 (D): -2.072 -0.159 ----- -0.797 -1.465 0.267 RESID 243 (I): 2.352 -0.204 -0.119 -1.482 -0.119 -0.596 RESID 244 (R): 0.929 -0.194 0.172 0.801 0.111 0.224 RESID 245 (R): -1.478 ----- ----- 0.350 ----- 0.194 RESID 246 (I): -2.041 0.167 0.282 -1.350 0.535 -0.047 RESID 247 (S): -0.300 0.755 -0.423 -0.039 0.007 -0.359 RESID 248 (S): 4.141 -0.067 -0.056 1.026 -0.330 0.226 RESID 249 (R): -1.154 0.167 -2.445 -0.302 -0.864 -0.016 RESID 250 (Y): 2.293 -0.099 ----- 1.817 1.627 0.231 RESID 251 (S): ----- -0.125 1.081 1.032 -0.487 ----- RESID 252 (Q): -4.498 -0.202 2.451 2.446 -2.715 0.466 RESID 253 (V): -1.510 -0.460 -0.014 2.609 -0.866 -0.741 RESID 254 (G): 5.165 ----- 0.461 -1.552 ----- 0.755 RESID 255 (T): -3.798 -0.000 3.888 0.014 0.163 -0.049 RESID 256 (Q): -6.618 0.260 -0.095 -1.366 3.046 -0.381 RESID 257 (E): -0.500 0.191 0.364 2.827 -3.156 0.362 RESID 258 (C): -0.213 -0.781 -1.226 0.635 -0.758 -0.087 RESID 259 (A): -4.171 0.426 0.217 -0.721 0.880 0.822 RESID 260 (I): -2.717 0.047 0.751 1.181 1.632 -0.371 RESID 261 (V): 8.019 -0.925 -2.211 2.106 -0.198 -0.225 RESID 262 (E): 3.362 0.488 -0.178 -0.103 1.048 0.160 RESID 263 (F): 2.883 -0.245 -1.561 1.732 1.111 0.446 RESID 264 (E): -0.870 -0.145 0.818 1.348 -0.010 -0.940 RESID 265 (E): 0.088 0.327 1.558 -1.832 -0.363 1.038 RESID 266 (V): -1.610 -0.243 0.411 0.526 -0.773 0.055 RESID 267 (E): -1.161 -0.237 -0.315 0.071 -0.204 0.144 RESID 268 (A): -2.644 -0.075 -2.386 -0.429 2.248 -0.931 RESID 269 (A): -1.045 -0.948 -0.348 -0.326 -0.696 -1.080 RESID 270 (I): -1.336 -0.134 0.554 0.013 0.263 0.040 RESID 271 (K): 0.238 -0.040 0.771 -0.022 -0.125 0.035 RESID 272 (A): 3.125 -1.263 -3.753 0.712 3.233 0.825 RESID 273 (H): -1.402 -0.209 -0.776 0.219 0.388 -0.579 RESID 274 (E): 0.248 -0.205 0.730 0.405 -0.245 0.640 RESID 275 (F): -2.340 0.166 -0.476 -0.652 0.422 0.406 RESID 276 (M): -1.524 0.192 -2.878 -2.231 -2.495 -0.843 RESID 277 (I): 0.398 0.160 0.171 -1.009 -0.370 -0.476 RESID 278 (T): 0.915 0.021 -0.902 -0.151 0.845 -0.694 RESID 279 (E): 0.940 0.141 -4.602 -1.058 -0.026 0.287 RESID 280 (S): -0.610 0.083 2.150 -4.099 1.904 -0.679 RESID 281 (Q): -2.378 0.070 -0.164 -1.279 -0.988 0.086 RESID 282 (G): -0.456 ----- -0.628 0.262 ----- -0.045 RESID 283 (K): -4.549 ----- -0.439 1.077 -0.141 -0.044 RESID 284 (E): -5.934 0.040 ----- -0.637 0.760 -0.431 RESID 285 (N): 3.601 -0.440 -0.513 -0.462 0.173 -0.305 RESID 286 (M): -1.863 -0.010 -1.753 -0.249 1.691 -0.249 RESID 287 (K): -4.523 -0.072 0.855 0.132 -0.096 -1.050 RESID 288 (A): -5.510 0.896 1.012 0.380 2.129 0.166 RESID 289 (V): -1.657 -0.212 -0.644 -0.596 -1.026 0.372 RESID 290 (L): 0.444 0.032 0.014 -0.317 -0.374 -0.573 RESID 291 (I): 4.846 -0.715 1.370 2.109 -3.691 0.021 RESID 292 (G): 1.332 ----- -0.394 -0.491 ----- -0.251 RESID 293 (M): 1.767 ----- 0.262 -1.038 -0.539 0.174 RESID 294 (K): ----- ----- ----- -0.432 0.550 0.238 DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 102 Average Difference: 0.517 +/- 3.338 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 109 Average Difference: 0.031 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.615 ppm Count: 98 Average Difference: 0.280 +/- 1.599 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 111 Average Difference: -0.041 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.450 ppm Count: 103 Average Difference: -0.007 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 103 Average Difference: 0.014 +/- 0.502 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 122.141 1.677 RESID 181 (L): HA 4.556 4.556 4.756 -0.200 RESID 181 (L): CA 54.450 54.450 53.730 0.720 RESID 181 (L): CB 41.878 41.878 41.582 0.296 RESID 181 (L): H 8.061 8.061 7.854 0.207 RESID 182 (P): HA 4.314 4.314 4.490 -0.176 RESID 182 (P): C 175.737 175.737 176.463 -0.726 RESID 182 (P): CA 63.022 63.022 63.637 -0.615 RESID 182 (P): CB 32.040 32.040 32.281 -0.241 RESID 183 (S): N 115.771 115.771 112.995 2.776 RESID 183 (S): HA 4.518 4.518 4.619 -0.101 RESID 183 (S): C 171.762 171.762 172.796 -1.034 RESID 183 (S): CA 57.560 57.560 57.714 -0.154 RESID 183 (S): CB 65.372 65.372 66.129 -0.757 RESID 183 (S): H 7.681 7.681 8.125 -0.444 RESID 184 (K): N 115.030 115.030 118.770 -3.740 RESID 184 (K): HA 4.245 4.245 4.447 -0.202 RESID 184 (K): C 177.540 177.540 174.332 3.208 RESID 184 (K): CA 56.158 56.158 56.228 -0.070 RESID 184 (K): CB 32.747 32.747 32.521 0.226 RESID 184 (K): H 7.898 7.898 8.463 -0.565 RESID 185 (M): N 120.834 120.834 120.938 -0.104 RESID 185 (M): HA 5.000 5.000 4.826 0.174 RESID 185 (M): C 172.762 172.762 173.756 -0.994 RESID 185 (M): CA 55.185 55.185 54.934 0.251 RESID 185 (M): CB 36.008 36.008 37.436 -1.428 RESID 185 (M): H 8.481 8.481 8.090 0.391 RESID 186 (L): N 124.482 124.482 122.149 2.333 RESID 186 (L): HA 4.770 4.770 5.343 -0.573 RESID 186 (L): C 174.660 174.660 174.535 0.125 RESID 186 (L): CA 53.267 53.267 53.632 -0.365 RESID 186 (L): CB 45.792 45.792 46.220 -0.428 RESID 186 (L): H 8.988 8.988 8.155 0.833 RESID 187 (L): N 127.927 127.927 122.992 4.935 RESID 187 (L): HA 4.900 4.900 5.578 -0.678 RESID 187 (L): C 174.660 174.660 175.018 -0.358 RESID 187 (L): CA 53.952 53.952 52.971 0.981 RESID 187 (L): CB 42.857 42.857 45.031 -2.174 RESID 187 (L): H 8.913 8.913 8.621 0.292 RESID 188 (V): N 127.959 127.959 116.594 11.365 RESID 188 (V): HA 5.089 5.089 5.447 -0.358 RESID 188 (V): C 174.814 174.814 175.398 -0.584 RESID 188 (V): CA 60.750 60.750 58.974 1.776 RESID 188 (V): CB 33.073 33.073 35.071 -1.998 RESID 188 (V): H 9.606 9.606 8.391 1.215 RESID 189 (Y): N 123.271 123.271 115.218 8.053 RESID 189 (Y): HA 5.052 5.052 5.257 -0.205 RESID 189 (Y): C 172.609 172.609 174.079 -1.470 RESID 189 (Y): CA 55.825 55.825 56.037 -0.212 RESID 189 (Y): CB 38.943 38.943 40.413 -1.470 RESID 189 (Y): H 9.002 9.002 8.254 0.748 RESID 190 (D): N 120.068 120.068 120.963 -0.895 RESID 190 (D): HA 4.382 4.382 4.358 0.024 RESID 190 (D): C 176.790 176.790 174.685 2.105 RESID 190 (D): CA 55.733 55.733 55.173 0.560 RESID 190 (D): CB 38.617 38.617 39.838 -1.221 RESID 190 (D): H 9.198 9.198 8.853 0.345 RESID 191 (L): N 113.315 113.315 113.103 0.212 RESID 191 (L): HA 3.521 3.521 4.466 -0.945 RESID 191 (L): C 178.121 178.121 178.155 -0.034 RESID 191 (L): CA 58.199 58.199 55.900 2.299 RESID 191 (L): CB 41.878 41.878 41.373 0.505 RESID 191 (L): H 8.081 8.081 7.531 0.550 RESID 192 (Y): N 110.419 110.419 120.924 -10.505 RESID 192 (Y): HA 4.270 4.270 4.244 0.026 RESID 192 (Y): C 175.506 175.506 176.342 -0.836 RESID 192 (Y): CA 58.291 58.291 61.232 -2.941 RESID 192 (Y): CB 36.008 36.008 38.488 -2.480 RESID 192 (Y): H 7.736 7.736 8.051 -0.315 RESID 193 (L): N 118.193 118.193 116.612 1.581 RESID 193 (L): HA 4.224 4.224 4.121 0.103 RESID 193 (L): C 177.967 177.967 176.953 1.014 RESID 193 (L): CA 54.865 54.865 54.780 0.085 RESID 193 (L): CB 41.226 41.226 39.676 1.550 RESID 193 (L): H 7.306 7.306 7.836 -0.530 RESID 194 (S): N 113.458 113.458 116.161 -2.703 RESID 194 (S): HA 4.900 4.900 4.532 0.368 RESID 194 (S): CA 55.011 55.011 56.843 -1.832 RESID 194 (S): CB 64.197 64.197 64.210 -0.013 RESID 194 (S): H 7.501 7.501 7.298 0.203 RESID 195 (P): HA 4.195 4.195 4.504 -0.309 RESID 195 (P): C 175.762 175.762 177.888 -2.126 RESID 195 (P): CA 64.441 64.441 65.614 -1.173 RESID 195 (P): CB 31.769 31.769 32.049 -0.280 RESID 196 (K): N 115.802 115.802 115.949 -0.147 RESID 196 (K): HA 4.045 4.045 4.138 -0.093 RESID 196 (K): C 177.513 177.513 177.720 -0.207 RESID 196 (K): CA 57.575 57.575 59.170 -1.595 RESID 196 (K): CB 32.095 32.095 32.035 0.060 RESID 196 (K): H 7.687 7.687 8.403 -0.716 RESID 197 (L): N 117.646 117.646 117.197 0.449 RESID 197 (L): HA 4.130 4.130 4.126 0.004 RESID 197 (L): C 177.865 177.865 177.852 0.013 RESID 197 (L): CA 55.596 55.596 56.699 -1.103 RESID 197 (L): CB 41.552 41.552 42.165 -0.613 RESID 197 (L): H 7.414 7.414 7.207 0.207 RESID 198 (W): N 119.794 119.794 120.344 -0.550 RESID 198 (W): HA 4.474 4.474 4.357 0.117 RESID 198 (W): C 177.813 177.813 177.167 0.646 RESID 198 (W): CA 59.204 59.204 59.574 -0.370 RESID 198 (W): CB 28.834 28.834 29.953 -1.119 RESID 198 (W): H 7.758 7.758 8.514 -0.756 RESID 199 (A): N 120.459 120.459 120.850 -0.391 RESID 199 (A): HA 3.924 3.924 3.347 0.577 RESID 199 (A): C 177.201 177.201 178.226 -1.025 RESID 199 (A): CA 53.587 53.587 52.883 0.704 RESID 199 (A): CB 18.072 18.072 18.026 0.046 RESID 199 (A): H 7.777 7.777 7.482 0.295 RESID 200 (L): N 117.255 117.255 118.415 -1.160 RESID 200 (L): HA 4.151 4.151 4.071 0.080 RESID 200 (L): C 176.813 176.813 177.432 -0.619 RESID 200 (L): CA 55.322 55.322 55.901 -0.579 RESID 200 (L): CB 41.878 41.878 42.781 -0.903 RESID 200 (L): H 7.697 7.697 7.567 0.130 RESID 201 (A): N 121.005 121.005 119.568 1.437 RESID 201 (A): HA 4.052 4.052 3.925 0.127 RESID 201 (A): C 178.326 178.326 177.573 0.753 RESID 201 (A): CA 52.491 52.491 53.993 -1.502 RESID 201 (A): CB 19.050 19.050 16.644 2.406 RESID 201 (A): H 7.540 7.540 7.460 0.080 RESID 202 (T): N 113.505 113.505 116.413 -2.908 RESID 202 (T): HA 4.387 4.387 4.409 -0.022 RESID 202 (T): CA 60.118 60.118 61.496 -1.378 RESID 202 (T): CB 69.218 69.218 68.698 0.520 RESID 202 (T): H 7.554 7.554 8.016 -0.462 RESID 206 (N): HA 4.760 4.760 4.619 0.141 RESID 206 (N): CA 52.530 52.530 54.864 -2.334 RESID 206 (N): CB 41.380 41.380 38.569 2.811 RESID 207 (G): C 173.788 173.788 173.745 0.043 RESID 207 (G): CA 45.097 45.097 44.587 0.511 RESID 208 (R): N 120.021 120.021 123.620 -3.599 RESID 208 (R): C 176.737 176.737 177.818 -1.081 RESID 208 (R): CA 54.980 54.980 57.317 -2.337 RESID 208 (R): CB 33.065 33.065 30.925 2.140 RESID 208 (R): H 8.282 8.282 8.141 0.141 RESID 209 (V): N 120.068 120.068 118.899 1.169 RESID 209 (V): HA 3.751 3.751 3.669 0.082 RESID 209 (V): C 176.839 176.839 178.350 -1.511 RESID 209 (V): CA 65.005 65.005 66.249 -1.244 RESID 209 (V): CB 30.138 30.138 31.234 -1.096 RESID 209 (V): H 8.003 8.003 8.773 -0.770 RESID 210 (Q): N 121.364 121.364 118.358 3.006 RESID 210 (Q): HA 3.990 3.990 3.960 0.030 RESID 210 (Q): C 177.608 177.608 178.162 -0.554 RESID 210 (Q): CA 59.707 59.707 58.872 0.835 RESID 210 (Q): CB 27.855 27.855 27.896 -0.041 RESID 210 (Q): H 8.416 8.416 8.677 -0.261 RESID 211 (E): N 119.489 119.489 120.267 -0.778 RESID 211 (E): C 177.788 177.788 178.849 -1.061 RESID 211 (E): CA 59.387 59.387 59.056 0.331 RESID 211 (E): CB 34.930 34.930 29.656 5.274 RESID 211 (E): H 8.258 8.258 8.241 0.017 RESID 212 (K): N 118.864 118.864 119.486 -0.622 RESID 212 (K): HA 3.934 3.934 4.050 -0.116 RESID 212 (K): C 179.249 179.249 179.209 0.040 RESID 212 (K): CA 59.296 59.296 59.913 -0.617 RESID 212 (K): CB 32.421 32.421 32.517 -0.096 RESID 212 (K): H 7.765 7.765 7.668 0.097 RESID 213 (V): N 121.662 121.662 118.421 3.241 RESID 213 (V): HA 3.505 3.505 3.768 -0.263 RESID 213 (V): C 177.634 177.634 177.802 -0.168 RESID 213 (V): CA 66.905 66.905 66.043 0.862 RESID 213 (V): CB 31.443 31.443 31.655 -0.212 RESID 213 (V): H 8.085 8.085 8.236 -0.151 RESID 214 (M): N 117.927 117.927 120.102 -2.175 RESID 214 (M): HA 3.676 3.676 3.940 -0.264 RESID 214 (M): C 176.813 176.813 178.267 -1.454 RESID 214 (M): CA 61.112 61.112 59.234 1.877 RESID 214 (M): CB 29.812 29.812 32.288 -2.476 RESID 214 (M): H 8.297 8.297 7.723 0.574 RESID 215 (E): N 117.912 117.912 118.777 -0.865 RESID 215 (E): HA 3.674 3.674 3.955 -0.281 RESID 215 (E): C 178.224 178.224 178.746 -0.522 RESID 215 (E): CA 59.707 59.707 60.092 -0.385 RESID 215 (E): CB 29.160 29.160 29.540 -0.380 RESID 215 (E): H 8.405 8.405 7.825 0.580 RESID 216 (H): N 118.381 118.381 118.781 -0.400 RESID 216 (H): HA 4.234 4.234 4.362 -0.128 RESID 216 (H): C 177.506 177.506 177.947 -0.441 RESID 216 (H): CA 60.031 60.031 59.400 0.631 RESID 216 (H): CB 30.464 30.464 30.047 0.417 RESID 216 (H): H 7.967 7.967 7.573 0.394 RESID 217 (L): N 117.209 117.209 118.853 -1.644 RESID 217 (L): HA 3.890 3.890 4.342 -0.452 RESID 217 (L): CA 57.895 57.895 57.520 0.375 RESID 217 (L): CB 41.552 41.552 41.568 -0.016 RESID 217 (L): H 8.273 8.273 8.447 -0.174 RESID 218 (L): N 122.302 122.302 120.081 2.221 RESID 218 (L): HA 4.009 4.009 3.785 0.224 RESID 218 (L): C 177.096 177.096 179.281 -2.185 RESID 218 (L): CA 60.750 60.750 58.385 2.365 RESID 218 (L): CB 39.269 39.269 41.244 -1.975 RESID 218 (L): H 9.017 9.017 7.555 1.462 RESID 219 (K): N 112.614 112.614 119.127 -6.513 RESID 219 (K): HA 3.858 3.858 4.006 -0.148 RESID 219 (K): C 179.121 179.121 179.224 -0.103 RESID 219 (K): CA 58.573 58.573 59.445 -0.872 RESID 219 (K): CB 32.095 32.095 32.265 -0.170 RESID 219 (K): H 7.581 7.581 7.445 0.136 RESID 220 (L): N 120.068 120.068 120.387 -0.319 RESID 220 (L): HA 3.812 3.812 4.076 -0.264 RESID 220 (L): C 178.711 178.711 178.980 -0.269 RESID 220 (L): CA 57.423 57.423 57.856 -0.433 RESID 220 (L): CB 42.531 42.531 42.465 0.066 RESID 220 (L): H 8.175 8.175 7.548 0.627 RESID 221 (F): N 112.614 112.614 117.316 -4.702 RESID 221 (F): HA 4.880 4.880 3.566 1.314 RESID 221 (F): C 177.788 177.788 177.243 0.545 RESID 221 (F): CA 61.077 61.077 60.878 0.199 RESID 221 (F): CB 38.291 38.291 38.962 -0.671 RESID 221 (F): H 8.298 8.298 9.045 -0.747 RESID 222 (G): N 109.176 109.176 106.518 2.658 RESID 222 (G): C 174.890 174.890 175.609 -0.719 RESID 222 (G): CA 46.118 46.118 46.958 -0.840 RESID 222 (G): H 8.115 8.115 8.367 -0.252 RESID 223 (T): N 111.083 111.083 115.312 -4.229 RESID 223 (T): HA 3.722 3.722 3.979 -0.257 RESID 223 (T): C 175.378 175.378 175.704 -0.326 RESID 223 (T): CA 63.863 63.863 64.616 -0.753 RESID 223 (T): CB 68.684 68.684 69.051 -0.367 RESID 223 (T): H 6.838 6.838 7.613 -0.775 RESID 224 (F): N 118.193 118.193 116.019 2.174 RESID 224 (F): HA 4.208 4.208 4.713 -0.505 RESID 224 (F): C 175.198 175.198 174.695 0.503 RESID 224 (F): CA 60.026 60.026 56.611 3.416 RESID 224 (F): CB 39.269 39.269 40.202 -0.933 RESID 224 (F): H 7.551 7.551 7.002 0.549 RESID 225 (G): N 104.176 104.176 107.757 -3.581 RESID 225 (G): C 170.167 170.167 172.779 -2.612 RESID 225 (G): CA 44.487 44.487 45.326 -0.839 RESID 225 (G): H 7.402 7.402 7.412 -0.010 RESID 226 (V): N 116.708 116.708 121.809 -5.101 RESID 226 (V): HA 3.904 3.904 3.773 0.131 RESID 226 (V): C 177.044 177.044 175.743 1.301 RESID 226 (V): CA 64.045 64.045 61.284 2.761 RESID 226 (V): CB 32.421 32.421 32.422 -0.001 RESID 226 (V): H 8.049 8.049 7.966 0.083 RESID 227 (I): N 131.052 131.052 125.910 5.142 RESID 227 (I): HA 4.026 4.026 3.504 0.522 RESID 227 (I): C 166.403 166.403 175.978 -9.575 RESID 227 (I): CA 60.848 60.848 61.233 -0.385 RESID 227 (I): CB 39.596 39.596 38.275 1.321 RESID 227 (I): H 8.704 8.704 7.831 0.873 RESID 228 (S): N 122.302 122.302 122.889 -0.587 RESID 228 (S): HA 4.400 4.400 4.380 0.020 RESID 228 (S): C 176.147 176.147 173.923 2.224 RESID 228 (S): CA 59.492 59.492 59.812 -0.320 RESID 228 (S): CB 64.649 64.649 64.024 0.625 RESID 228 (S): H 8.995 8.995 9.017 -0.022 RESID 229 (S): N 112.301 112.301 115.436 -3.135 RESID 229 (S): HA 5.201 5.201 4.640 0.561 RESID 229 (S): C 171.891 171.891 172.111 -0.220 RESID 229 (S): CA 57.651 57.651 58.551 -0.900 RESID 229 (S): CB 65.159 65.159 66.212 -1.053 RESID 229 (S): H 7.565 7.565 7.562 0.003 RESID 230 (V): N 120.457 120.457 121.678 -1.221 RESID 230 (V): HA 4.950 4.950 4.872 0.078 RESID 230 (V): C 172.891 172.891 175.169 -2.278 RESID 230 (V): CA 60.848 60.848 61.440 -0.592 RESID 230 (V): CB 35.030 35.030 33.510 1.520 RESID 230 (V): H 8.145 8.145 8.592 -0.447 RESID 231 (R): N 124.802 124.802 127.444 -2.642 RESID 231 (R): HA 5.161 5.161 4.669 0.492 RESID 231 (R): C 174.634 174.634 174.775 -0.141 RESID 231 (R): CA 54.317 54.317 54.880 -0.563 RESID 231 (R): CB 34.704 34.704 31.720 2.984 RESID 231 (R): H 8.307 8.307 9.252 -0.945 RESID 232 (I): N 124.177 124.177 125.774 -1.597 RESID 232 (I): HA 4.720 4.720 4.166 0.554 RESID 232 (I): C 175.403 175.403 174.510 0.893 RESID 232 (I): CA 58.216 58.216 60.578 -2.362 RESID 232 (I): CB 37.965 37.965 39.545 -1.580 RESID 232 (I): H 8.624 8.624 8.642 -0.018 RESID 233 (L): N 130.150 130.150 127.943 2.207 RESID 233 (L): HA 4.730 4.730 4.924 -0.194 RESID 233 (L): C 175.096 175.096 174.919 0.177 RESID 233 (L): CA 53.404 53.404 53.667 -0.263 RESID 233 (L): CB 42.205 42.205 44.156 -1.951 RESID 233 (L): H 9.283 9.283 8.956 0.327 RESID 234 (K): N 123.239 123.239 124.459 -1.220 RESID 234 (K): HA 4.639 4.639 4.697 -0.058 RESID 234 (K): CA 53.404 53.404 53.119 0.285 RESID 234 (K): CB 33.399 33.399 33.698 -0.299 RESID 234 (K): H 8.420 8.420 8.635 -0.215 RESID 235 (P): HA 3.893 3.893 4.232 -0.339 RESID 235 (P): C 177.019 177.019 178.214 -1.195 RESID 235 (P): CA 63.550 63.550 63.760 -0.210 RESID 235 (P): CB 32.747 32.747 31.791 0.956 RESID 236 (G): N 110.426 110.426 108.735 1.691 RESID 236 (G): C 174.112 174.112 174.069 0.043 RESID 236 (G): CA 45.466 45.466 46.026 -0.560 RESID 236 (G): H 8.623 8.623 8.792 -0.169 RESID 237 (R): N 118.583 118.583 119.345 -0.762 RESID 237 (R): HA 4.113 4.113 4.510 -0.397 RESID 237 (R): C 176.096 176.096 175.520 0.576 RESID 237 (R): CA 56.820 56.820 55.897 0.923 RESID 237 (R): CB 31.116 31.116 32.413 -1.297 RESID 237 (R): H 7.355 7.355 8.009 -0.654 RESID 238 (E): N 122.334 122.334 121.169 1.165 RESID 238 (E): HA 4.059 4.059 4.535 -0.476 RESID 238 (E): C 176.455 176.455 174.834 1.621 RESID 238 (E): CA 57.012 57.012 55.850 1.162 RESID 238 (E): CB 29.812 29.812 32.039 -2.227 RESID 238 (E): H 8.593 8.593 8.281 0.312 RESID 239 (L): N 126.357 126.357 127.387 -1.030 RESID 239 (L): HA 4.650 4.650 4.785 -0.135 RESID 239 (L): CA 52.125 52.125 51.755 0.370 RESID 239 (L): CB 43.183 43.183 43.777 -0.594 RESID 239 (L): H 8.577 8.577 8.472 0.105 RESID 240 (P): HA 4.261 4.261 4.662 -0.401 RESID 240 (P): CA 65.000 65.000 61.773 3.227 RESID 240 (P): CB 34.052 34.052 31.687 2.365 RESID 241 (P): C 178.352 178.352 178.515 -0.163 RESID 241 (P): CA 65.470 65.470 65.930 -0.460 RESID 241 (P): CB 31.830 31.830 31.691 0.139 RESID 242 (D): N 115.107 115.107 117.435 -2.328 RESID 242 (D): HA 4.286 4.286 4.438 -0.152 RESID 242 (D): CA 56.555 56.555 57.377 -0.822 RESID 242 (D): CB 39.269 39.269 40.564 -1.295 RESID 242 (D): H 8.947 8.947 8.852 0.095 RESID 243 (I): N 117.646 117.646 115.738 1.908 RESID 243 (I): HA 4.036 4.036 4.205 -0.169 RESID 243 (I): C 177.737 177.737 178.015 -0.278 RESID 243 (I): CA 60.437 60.437 61.309 -0.873 RESID 243 (I): CB 36.660 36.660 36.882 -0.222 RESID 243 (I): H 7.340 7.340 7.708 -0.368 RESID 244 (R): N 122.334 122.334 122.345 -0.011 RESID 244 (R): HA 3.808 3.808 3.978 -0.170 RESID 244 (R): C 178.608 178.608 178.959 -0.351 RESID 244 (R): CA 59.752 59.752 60.016 -0.264 RESID 244 (R): CB 29.486 29.486 30.070 -0.584 RESID 244 (R): H 8.208 8.208 8.499 -0.291 RESID 245 (R): N 115.739 115.739 117.298 -1.559 RESID 245 (R): CA 58.885 58.885 58.412 0.473 RESID 245 (R): H 7.732 7.732 7.675 0.057 RESID 246 (I): N 113.896 113.896 117.515 -3.619 RESID 246 (I): HA 4.330 4.330 4.022 0.308 RESID 246 (I): C 177.557 177.557 177.293 0.264 RESID 246 (I): CA 62.858 62.858 63.526 -0.668 RESID 246 (I): CB 38.617 38.617 38.861 -0.243 RESID 246 (I): H 7.475 7.475 7.505 -0.030 RESID 247 (S): N 116.318 116.318 115.500 0.818 RESID 247 (S): HA 4.166 4.166 3.322 0.844 RESID 247 (S): C 175.173 175.173 175.575 -0.402 RESID 247 (S): CA 61.305 61.305 61.156 0.149 RESID 247 (S): CB 62.915 62.915 62.815 0.100 RESID 247 (S): H 7.880 7.880 8.270 -0.390 RESID 248 (S): N 115.771 115.771 112.727 3.044 RESID 248 (S): HA 4.115 4.115 4.235 -0.120 RESID 248 (S): C 174.839 174.839 175.447 -0.608 RESID 248 (S): CA 60.666 60.666 59.919 0.747 RESID 248 (S): CB 62.702 62.702 62.927 -0.225 RESID 248 (S): H 7.752 7.752 7.568 0.184 RESID 249 (R): N 119.130 119.130 120.877 -1.747 RESID 249 (R): HA 4.350 4.350 4.273 0.077 RESID 249 (R): C 175.275 175.275 177.339 -2.064 RESID 249 (R): CA 56.464 56.464 56.998 -0.534 RESID 249 (R): CB 30.764 30.764 30.999 -0.235 RESID 249 (R): H 7.372 7.372 7.217 0.155 RESID 250 (Y): N 119.130 119.130 116.031 3.099 RESID 250 (Y): HA 4.620 4.620 4.650 -0.030 RESID 250 (Y): CA 56.647 56.647 54.932 1.715 RESID 250 (Y): CB 37.965 37.965 35.939 2.026 RESID 250 (Y): H 7.530 7.530 7.106 0.424 RESID 251 (S): HA 4.100 4.100 4.214 -0.114 RESID 251 (S): C 175.583 175.583 174.868 0.715 RESID 251 (S): CA 60.670 60.670 59.567 1.103 RESID 251 (S): CB 62.700 62.700 62.976 -0.276 RESID 252 (Q): N 121.396 121.396 122.139 -0.743 RESID 252 (Q): HA 4.140 4.140 4.374 -0.234 RESID 252 (Q): C 177.480 177.480 175.917 1.563 RESID 252 (Q): CA 59.204 59.204 56.207 2.997 RESID 252 (Q): CB 26.877 26.877 28.923 -2.046 RESID 252 (Q): H 9.316 9.316 8.495 0.821 RESID 253 (V): N 117.255 117.255 120.830 -3.575 RESID 253 (V): HA 3.768 3.768 4.331 -0.563 RESID 253 (V): C 176.352 176.352 176.205 0.147 RESID 253 (V): CA 64.639 64.639 62.483 2.155 RESID 253 (V): CB 30.464 30.464 31.494 -1.030 RESID 253 (V): H 7.540 7.540 8.336 -0.796 RESID 254 (G): N 113.552 113.552 107.129 6.423 RESID 254 (G): C 174.705 174.705 174.126 0.579 RESID 254 (G): CA 44.813 44.813 46.080 -1.267 RESID 254 (G): H 8.972 8.972 8.329 0.643 RESID 255 (T): N 108.544 108.544 113.109 -4.565 RESID 255 (T): HA 4.470 4.470 4.423 0.047 RESID 255 (T): C 177.022 177.022 173.164 3.858 RESID 255 (T): CA 61.930 61.930 61.444 0.486 RESID 255 (T): CB 70.834 70.834 71.431 -0.597 RESID 255 (T): H 7.520 7.520 7.627 -0.107 RESID 256 (Q): N 119.130 119.130 122.563 -3.433 RESID 256 (Q): HA 4.800 4.800 4.517 0.283 RESID 256 (Q): C 174.198 174.198 173.979 0.219 RESID 256 (Q): CA 54.135 54.135 55.291 -1.155 RESID 256 (Q): CB 32.473 32.473 29.607 2.866 RESID 256 (Q): H 8.101 8.101 8.442 -0.341 RESID 257 (E): N 123.271 123.271 122.454 0.817 RESID 257 (E): HA 4.770 4.770 4.677 0.093 RESID 257 (E): C 175.326 175.326 174.699 0.627 RESID 257 (E): CA 57.743 57.743 55.290 2.453 RESID 257 (E): CB 29.486 29.486 33.676 -4.190 RESID 257 (E): H 9.027 9.027 8.591 0.436 RESID 258 (C): N 121.396 121.396 120.372 1.024 RESID 258 (C): HA 5.250 5.250 5.713 -0.463 RESID 258 (C): C 172.121 172.121 173.078 -0.957 RESID 258 (C): CA 57.103 57.103 57.277 -0.174 RESID 258 (C): CB 31.443 31.443 32.335 -0.892 RESID 258 (C): H 8.492 8.492 8.558 -0.066 RESID 259 (A): N 121.396 121.396 123.939 -2.543 RESID 259 (A): HA 5.613 5.613 5.284 0.329 RESID 259 (A): C 175.788 175.788 175.471 0.317 RESID 259 (A): CA 50.116 50.116 50.571 -0.455 RESID 259 (A): CB 23.616 23.616 22.693 0.923 RESID 259 (A): H 9.405 9.405 8.344 1.061 RESID 260 (I): N 118.552 118.552 120.106 -1.554 RESID 260 (I): HA 5.087 5.087 4.810 0.277 RESID 260 (I): C 176.096 176.096 175.115 0.981 RESID 260 (I): CA 59.478 59.478 60.213 -0.735 RESID 260 (I): CB 39.922 39.922 40.480 -0.557 RESID 260 (I): H 8.916 8.916 9.048 -0.132 RESID 261 (V): N 130.115 130.115 123.701 6.414 RESID 261 (V): HA 4.241 4.241 5.316 -1.075 RESID 261 (V): C 172.916 172.916 175.262 -2.346 RESID 261 (V): CA 61.259 61.259 59.316 1.942 RESID 261 (V): CB 33.399 33.399 34.031 -0.632 RESID 261 (V): H 8.961 8.961 9.223 -0.262 RESID 262 (E): N 127.615 127.615 124.527 3.088 RESID 262 (E): HA 5.036 5.036 4.820 0.216 RESID 262 (E): C 175.173 175.173 175.133 0.040 RESID 262 (E): CA 54.089 54.089 54.883 -0.794 RESID 262 (E): CB 33.073 33.073 32.373 0.700 RESID 262 (E): H 8.582 8.582 8.821 -0.239 RESID 263 (F): N 126.365 126.365 123.646 2.719 RESID 263 (F): HA 4.750 4.750 4.710 0.040 RESID 263 (F): C 175.608 175.608 176.873 -1.265 RESID 263 (F): CA 58.154 58.154 58.009 0.145 RESID 263 (F): CB 40.900 40.900 40.368 0.532 RESID 263 (F): H 8.881 8.881 9.131 -0.250 RESID 264 (E): N 119.130 119.130 119.546 -0.416 RESID 264 (E): HA 4.036 4.036 4.226 -0.190 RESID 264 (E): C 177.096 177.096 176.200 0.896 RESID 264 (E): CA 59.798 59.798 58.491 1.307 RESID 264 (E): CB 30.464 30.464 30.496 -0.032 RESID 264 (E): H 8.202 8.202 8.851 -0.649 RESID 265 (E): N 115.771 115.771 116.879 -1.108 RESID 265 (E): HA 4.830 4.830 4.641 0.189 RESID 265 (E): C 176.762 176.762 175.890 0.872 RESID 265 (E): CA 53.861 53.861 55.605 -1.744 RESID 265 (E): CB 31.769 31.769 32.526 -0.757 RESID 265 (E): H 8.793 8.793 8.093 0.700 RESID 266 (V): N 123.818 123.818 126.652 -2.834 RESID 266 (V): HA 3.572 3.572 3.729 -0.157 RESID 266 (V): C 177.096 177.096 177.181 -0.085 RESID 266 (V): CA 65.690 65.690 65.941 -0.251 RESID 266 (V): CB 31.443 31.443 32.337 -0.895 RESID 266 (V): H 8.857 8.857 8.988 -0.131 RESID 267 (E): N 117.919 117.919 119.381 -1.462 RESID 267 (E): HA 3.794 3.794 4.062 -0.268 RESID 267 (E): C 178.326 178.326 178.406 -0.080 RESID 267 (E): CA 60.346 60.346 60.253 0.093 RESID 267 (E): CB 28.834 28.834 29.117 -0.283 RESID 267 (E): H 8.935 8.935 8.811 0.124 RESID 268 (A): N 120.068 120.068 122.933 -2.865 RESID 268 (A): HA 3.861 3.861 4.048 -0.187 RESID 268 (A): C 177.249 177.249 179.454 -2.205 RESID 268 (A): CA 54.683 54.683 55.359 -0.676 RESID 268 (A): CB 20.355 20.355 18.491 1.864 RESID 268 (A): H 6.609 6.609 7.800 -1.191 RESID 269 (A): N 119.794 119.794 120.377 -0.583 RESID 269 (A): HA 2.975 2.975 3.698 -0.723 RESID 269 (A): C 179.249 179.249 179.697 -0.448 RESID 269 (A): CA 54.683 54.683 54.747 -0.064 RESID 269 (A): CB 17.746 17.746 18.005 -0.259 RESID 269 (A): H 6.555 6.555 7.614 -1.059 RESID 270 (I): N 116.982 116.982 119.470 -2.488 RESID 270 (I): HA 3.534 3.534 3.570 -0.036 RESID 270 (I): C 178.660 178.660 177.770 0.890 RESID 270 (I): CA 65.507 65.507 65.455 0.052 RESID 270 (I): CB 37.965 37.965 37.975 -0.010 RESID 270 (I): H 8.000 8.000 7.689 0.311 RESID 271 (K): N 119.794 119.794 119.523 0.271 RESID 271 (K): HA 3.945 3.945 3.968 -0.023 RESID 271 (K): C 179.377 179.377 178.734 0.643 RESID 271 (K): CA 59.204 59.204 59.318 -0.114 RESID 271 (K): CB 32.095 32.095 31.842 0.253 RESID 271 (K): H 7.625 7.625 7.800 -0.175 RESID 272 (A): N 123.818 123.818 121.498 2.320 RESID 272 (A): HA 2.546 2.546 3.673 -1.127 RESID 272 (A): C 175.121 175.121 178.645 -3.524 RESID 272 (A): CA 54.691 54.691 53.726 0.965 RESID 272 (A): CB 20.028 20.028 16.878 3.150 RESID 272 (A): H 8.074 8.074 7.606 0.468 RESID 273 (H): N 118.193 118.193 119.515 -1.322 RESID 273 (H): HA 3.809 3.809 3.950 -0.141 RESID 273 (H): C 176.839 176.839 177.229 -0.390 RESID 273 (H): CA 60.620 60.620 59.804 0.816 RESID 273 (H): CB 30.464 30.464 29.932 0.532 RESID 273 (H): H 8.235 8.235 8.646 -0.411 RESID 274 (E): N 117.919 117.919 118.833 -0.914 RESID 274 (E): HA 3.688 3.688 3.952 -0.264 RESID 274 (E): C 179.454 179.454 178.520 0.934 RESID 274 (E): CA 59.570 59.570 59.513 0.057 RESID 274 (E): CB 29.160 29.160 29.692 -0.532 RESID 274 (E): H 8.402 8.402 7.866 0.536 RESID 275 (F): N 120.459 120.459 120.480 -0.021 RESID 275 (F): HA 4.306 4.306 4.130 0.176 RESID 275 (F): C 177.249 177.249 177.535 -0.286 RESID 275 (F): CA 60.620 60.620 60.988 -0.368 RESID 275 (F): CB 39.596 39.596 38.945 0.651 RESID 275 (F): H 7.875 7.875 7.577 0.298 RESID 276 (M): N 117.646 117.646 119.436 -1.790 RESID 276 (M): HA 4.149 4.149 3.948 0.201 RESID 276 (M): C 175.429 175.429 178.206 -2.777 RESID 276 (M): CA 55.870 55.870 59.456 -3.586 RESID 276 (M): CB 30.138 30.138 33.334 -3.196 RESID 276 (M): H 7.911 7.911 8.259 -0.348 RESID 277 (I): N 121.052 121.052 117.413 3.639 RESID 277 (I): HA 3.729 3.729 3.725 0.004 RESID 277 (I): C 178.513 178.513 177.886 0.627 RESID 277 (I): CA 64.548 64.548 64.886 -0.339 RESID 277 (I): CB 37.313 37.313 37.384 -0.071 RESID 277 (I): H 8.040 8.040 8.763 -0.723 RESID 278 (T): N 114.489 114.489 114.258 0.231 RESID 278 (T): HA 3.995 3.995 3.912 0.083 RESID 278 (T): C 175.198 175.198 176.106 -0.908 RESID 278 (T): CA 65.324 65.324 65.895 -0.571 RESID 278 (T): CB 69.110 69.110 68.639 0.471 RESID 278 (T): H 7.565 7.565 8.527 -0.962 RESID 279 (E): N 121.005 121.005 119.314 1.691 RESID 279 (E): HA 4.134 4.134 4.119 0.015 RESID 279 (E): C 173.814 173.814 177.689 -3.875 RESID 279 (E): CA 57.651 57.651 58.455 -0.804 RESID 279 (E): CB 29.486 29.486 29.893 -0.407 RESID 279 (E): H 7.920 7.920 7.497 0.423 RESID 280 (S): N 112.567 112.567 114.362 -1.795 RESID 280 (S): HA 4.212 4.212 4.122 0.090 RESID 280 (S): C 177.813 177.813 175.037 2.776 RESID 280 (S): CA 56.480 56.480 60.037 -3.557 RESID 280 (S): CB 65.295 65.295 63.449 1.846 RESID 280 (S): H 7.565 7.565 7.865 -0.300 RESID 281 (Q): N 120.732 120.732 121.299 -0.567 RESID 281 (Q): HA 4.212 4.212 4.027 0.185 RESID 281 (Q): C 176.660 176.660 176.459 0.201 RESID 281 (Q): CA 56.555 56.555 57.803 -1.248 RESID 281 (Q): CB 27.855 27.855 28.866 -1.011 RESID 281 (Q): H 7.522 7.522 7.660 -0.138 RESID 282 (G): N 111.364 111.364 113.213 -1.849 RESID 282 (G): C 173.608 173.608 173.900 -0.292 RESID 282 (G): CA 45.466 45.466 45.010 0.456 RESID 282 (G): H 8.518 8.518 8.643 -0.125 RESID 283 (K): N 118.583 118.583 123.501 -4.918 RESID 283 (K): C 175.480 175.480 175.646 -0.166 RESID 283 (K): CA 55.596 55.596 55.005 0.591 RESID 283 (K): CB 33.755 33.755 33.528 0.227 RESID 283 (K): H 7.599 7.599 7.795 -0.197 RESID 284 (E): N 120.068 120.068 126.153 -6.085 RESID 284 (E): HA 4.323 4.323 4.168 0.155 RESID 284 (E): CA 56.327 56.327 56.829 -0.502 RESID 284 (E): CB 29.486 29.486 28.236 1.250 RESID 284 (E): H 8.374 8.374 8.753 -0.379 RESID 285 (N): N 120.068 120.068 117.791 2.277 RESID 285 (N): HA 4.660 4.660 5.085 -0.425 RESID 285 (N): C 174.596 174.596 174.973 -0.377 RESID 285 (N): CA 51.440 51.440 51.865 -0.426 RESID 285 (N): CB 41.226 41.226 40.656 0.570 RESID 285 (N): H 7.949 7.949 8.313 -0.364 RESID 286 (M): N 119.130 119.130 120.588 -1.458 RESID 286 (M): HA 4.398 4.398 4.154 0.244 RESID 286 (M): C 173.429 173.429 175.045 -1.616 RESID 286 (M): CA 56.236 56.236 57.196 -0.960 RESID 286 (M): CB 33.725 33.725 32.960 0.765 RESID 286 (M): H 8.199 8.199 8.165 0.034 RESID 287 (K): N 119.130 119.130 122.803 -3.673 RESID 287 (K): HA 4.444 4.444 4.350 0.094 RESID 287 (K): C 174.070 174.070 173.668 0.402 RESID 287 (K): CA 54.500 54.500 54.084 0.416 RESID 287 (K): CB 36.660 36.660 36.489 0.171 RESID 287 (K): H 7.693 7.693 8.126 -0.433 RESID 288 (A): N 117.646 117.646 121.807 -4.161 RESID 288 (A): HA 5.800 5.800 5.398 0.402 RESID 288 (A): C 176.147 176.147 174.584 1.563 RESID 288 (A): CA 50.527 50.527 50.522 0.005 RESID 288 (A): CB 24.268 24.268 22.361 1.907 RESID 288 (A): H 8.194 8.194 8.254 -0.060 RESID 289 (V): N 116.982 116.982 119.166 -2.184 RESID 289 (V): HA 4.600 4.600 4.446 0.154 RESID 289 (V): C 173.634 173.634 173.299 0.335 RESID 289 (V): CA 59.935 59.935 60.276 -0.341 RESID 289 (V): CB 35.682 35.682 35.811 -0.129 RESID 289 (V): H 9.084 9.084 8.431 0.653 RESID 290 (L): N 127.295 127.295 127.934 -0.639 RESID 290 (L): HA 4.400 4.400 4.541 -0.141 RESID 290 (L): C 176.403 176.403 175.721 0.682 RESID 290 (L): CA 54.363 54.363 55.174 -0.811 RESID 290 (L): CB 41.552 41.552 42.557 -1.005 RESID 290 (L): H 7.734 7.734 8.631 -0.897 RESID 291 (I): N 126.084 126.084 127.048 -0.964 RESID 291 (I): HA 3.810 3.810 4.415 -0.605 RESID 291 (I): C 176.711 176.711 174.454 2.257 RESID 291 (I): CA 62.219 62.219 59.393 2.826 RESID 291 (I): CB 37.639 37.639 40.313 -2.674 RESID 291 (I): H 8.189 8.189 9.047 -0.858 RESID 292 (G): N 115.427 115.427 113.305 2.122 RESID 292 (G): C 173.751 173.751 173.398 0.353 RESID 292 (G): CA 45.199 45.199 44.453 0.746 RESID 292 (G): H 8.358 8.358 8.229 0.129 RESID 293 (M): N 119.521 119.521 123.373 -3.852 RESID 293 (M): C 175.814 175.814 176.246 -0.432 RESID 293 (M): CA 55.231 55.231 55.215 0.016 RESID 293 (M): CB 33.114 33.114 33.399 -0.285 RESID 293 (M): H 8.286 8.286 8.457 -0.171 RESID 294 (K): CA 54.135 54.135 55.870 -1.735 RESID 294 (K): CB 32.313 32.313 31.342 0.971 RESID 294 (K): H 8.297 8.297 8.501 -0.204 N HA C CA CB H RESID 182 (P): ----- -0.176 -0.726 -0.615 -0.241 ----- RESID 183 (S): 2.776 -0.101 -1.034 -0.154 -0.757 -0.444 RESID 184 (K): -3.740 -0.202 3.208 -0.070 0.226 -0.565 RESID 185 (M): -0.104 0.174 -0.994 0.251 -1.428 0.391 RESID 186 (L): 2.333 -0.573 0.125 -0.365 -0.428 0.833 RESID 187 (L): 4.935 -0.678 -0.358 0.981 -2.174 0.292 RESID 188 (V): 11.365 -0.358 -0.584 1.776 -1.998 1.215 RESID 189 (Y): 8.053 -0.205 -1.470 -0.212 -1.470 0.748 RESID 190 (D): -0.895 0.024 2.105 0.560 -1.221 0.345 RESID 191 (L): 0.212 -0.945 -0.034 2.299 0.505 0.550 RESID 192 (Y): -10.505 0.026 -0.836 -2.941 -2.480 -0.315 RESID 193 (L): 1.581 0.103 1.014 0.085 1.550 -0.530 RESID 194 (S): -2.703 0.368 ----- -1.832 -0.013 0.203 RESID 195 (P): ----- -0.309 -2.126 -1.173 -0.280 ----- RESID 196 (K): -0.147 -0.093 -0.207 -1.595 0.060 -0.716 RESID 197 (L): 0.449 0.004 0.013 -1.103 -0.613 0.207 RESID 198 (W): -0.550 0.117 0.646 -0.370 -1.119 -0.756 RESID 199 (A): -0.391 0.577 -1.025 0.704 0.046 0.295 RESID 200 (L): -1.160 0.080 -0.619 -0.579 -0.903 0.130 RESID 201 (A): 1.437 0.127 0.753 -1.502 2.406 0.080 RESID 202 (T): -2.908 -0.022 ----- -1.378 0.520 -0.462 RESID 206 (N): ----- 0.141 ----- -2.334 2.811 ----- RESID 207 (G): ----- ----- 0.043 0.511 ----- ----- RESID 208 (R): -3.599 ----- -1.081 -2.337 2.140 0.141 RESID 209 (V): 1.169 0.082 -1.511 -1.244 -1.096 -0.770 RESID 210 (Q): 3.006 0.030 -0.554 0.835 -0.041 -0.261 RESID 211 (E): -0.778 ----- -1.061 0.331 5.274 0.017 RESID 212 (K): -0.622 -0.116 0.040 -0.617 -0.096 0.097 RESID 213 (V): 3.241 -0.263 -0.168 0.862 -0.212 -0.151 RESID 214 (M): -2.175 -0.264 -1.454 1.877 -2.476 0.574 RESID 215 (E): -0.865 -0.281 -0.522 -0.385 -0.380 0.580 RESID 216 (H): -0.400 -0.128 -0.441 0.631 0.417 0.394 RESID 217 (L): -1.644 -0.452 ----- 0.375 -0.016 -0.174 RESID 218 (L): 2.221 0.224 -2.185 2.365 -1.975 1.462 RESID 219 (K): -6.513 -0.148 -0.103 -0.872 -0.170 0.136 RESID 220 (L): -0.319 -0.264 -0.269 -0.433 0.066 0.627 RESID 221 (F): -4.702 1.314 0.545 0.199 -0.671 -0.747 RESID 222 (G): 2.658 ----- -0.719 -0.840 ----- -0.252 RESID 223 (T): -4.229 -0.257 -0.326 -0.753 -0.367 -0.775 RESID 224 (F): 2.174 -0.505 0.503 3.416 -0.933 0.549 RESID 225 (G): -3.581 ----- -2.612 -0.839 ----- -0.010 RESID 226 (V): -5.101 0.131 1.301 2.761 -0.001 0.083 RESID 227 (I): 5.142 0.522 -9.575 -0.385 1.321 0.873 RESID 228 (S): -0.587 0.020 2.224 -0.320 0.625 -0.022 RESID 229 (S): -3.135 0.561 -0.220 -0.900 -1.053 0.003 RESID 230 (V): -1.221 0.078 -2.278 -0.592 1.520 -0.447 RESID 231 (R): -2.642 0.492 -0.141 -0.563 2.984 -0.945 RESID 232 (I): -1.597 0.554 0.893 -2.362 -1.580 -0.018 RESID 233 (L): 2.207 -0.194 0.177 -0.263 -1.951 0.327 RESID 234 (K): -1.220 -0.058 ----- 0.285 -0.299 -0.215 RESID 235 (P): ----- -0.339 -1.195 -0.210 0.956 ----- RESID 236 (G): 1.691 ----- 0.043 -0.560 ----- -0.169 RESID 237 (R): -0.762 -0.397 0.576 0.923 -1.297 -0.654 RESID 238 (E): 1.165 -0.476 1.621 1.162 -2.227 0.312 RESID 239 (L): -1.030 -0.135 ----- 0.370 -0.594 0.105 RESID 240 (P): ----- -0.401 ----- 3.227 2.365 ----- RESID 241 (P): ----- ----- -0.163 -0.460 0.139 ----- RESID 242 (D): -2.328 -0.152 ----- -0.822 -1.295 0.095 RESID 243 (I): 1.908 -0.169 -0.278 -0.873 -0.222 -0.368 RESID 244 (R): -0.011 -0.170 -0.351 -0.264 -0.584 -0.291 RESID 245 (R): -1.559 ----- ----- 0.473 ----- 0.057 RESID 246 (I): -3.619 0.308 0.264 -0.668 -0.243 -0.030 RESID 247 (S): 0.818 0.844 -0.402 0.149 0.100 -0.390 RESID 248 (S): 3.044 -0.120 -0.608 0.747 -0.225 0.184 RESID 249 (R): -1.747 0.077 -2.064 -0.534 -0.235 0.155 RESID 250 (Y): 3.099 -0.030 ----- 1.715 2.026 0.424 RESID 251 (S): ----- -0.114 0.715 1.103 -0.276 ----- RESID 252 (Q): -0.743 -0.234 1.563 2.997 -2.046 0.821 RESID 253 (V): -3.575 -0.563 0.147 2.155 -1.030 -0.796 RESID 254 (G): 6.423 ----- 0.579 -1.267 ----- 0.643 RESID 255 (T): -4.565 0.047 3.858 0.486 -0.597 -0.107 RESID 256 (Q): -3.433 0.283 0.219 -1.155 2.866 -0.341 RESID 257 (E): 0.817 0.093 0.627 2.453 -4.190 0.436 RESID 258 (C): 1.024 -0.463 -0.957 -0.174 -0.892 -0.066 RESID 259 (A): -2.543 0.329 0.317 -0.455 0.923 1.061 RESID 260 (I): -1.554 0.277 0.981 -0.735 -0.557 -0.132 RESID 261 (V): 6.414 -1.075 -2.346 1.942 -0.632 -0.262 RESID 262 (E): 3.088 0.216 0.040 -0.794 0.700 -0.239 RESID 263 (F): 2.719 0.040 -1.265 0.145 0.532 -0.250 RESID 264 (E): -0.416 -0.190 0.896 1.307 -0.032 -0.649 RESID 265 (E): -1.108 0.189 0.872 -1.744 -0.757 0.700 RESID 266 (V): -2.834 -0.157 -0.085 -0.251 -0.895 -0.131 RESID 267 (E): -1.462 -0.268 -0.080 0.093 -0.283 0.124 RESID 268 (A): -2.865 -0.187 -2.205 -0.676 1.864 -1.191 RESID 269 (A): -0.583 -0.723 -0.448 -0.064 -0.259 -1.059 RESID 270 (I): -2.488 -0.036 0.890 0.052 -0.010 0.311 RESID 271 (K): 0.271 -0.023 0.643 -0.114 0.253 -0.175 RESID 272 (A): 2.320 -1.127 -3.524 0.965 3.150 0.468 RESID 273 (H): -1.322 -0.141 -0.390 0.816 0.532 -0.411 RESID 274 (E): -0.914 -0.264 0.934 0.057 -0.532 0.536 RESID 275 (F): -0.021 0.176 -0.286 -0.368 0.651 0.298 RESID 276 (M): -1.790 0.201 -2.777 -3.586 -3.196 -0.348 RESID 277 (I): 3.639 0.004 0.627 -0.339 -0.071 -0.723 RESID 278 (T): 0.231 0.083 -0.908 -0.571 0.471 -0.962 RESID 279 (E): 1.691 0.015 -3.875 -0.804 -0.407 0.423 RESID 280 (S): -1.795 0.090 2.776 -3.557 1.846 -0.300 RESID 281 (Q): -0.567 0.185 0.201 -1.248 -1.011 -0.138 RESID 282 (G): -1.849 ----- -0.292 0.456 ----- -0.125 RESID 283 (K): -4.918 ----- -0.166 0.591 0.227 -0.197 RESID 284 (E): -6.085 0.155 ----- -0.502 1.250 -0.379 RESID 285 (N): 2.277 -0.425 -0.377 -0.426 0.570 -0.364 RESID 286 (M): -1.458 0.244 -1.616 -0.960 0.765 0.034 RESID 287 (K): -3.673 0.094 0.402 0.416 0.171 -0.433 RESID 288 (A): -4.161 0.402 1.563 0.005 1.907 -0.060 RESID 289 (V): -2.184 0.154 0.335 -0.341 -0.129 0.653 RESID 290 (L): -0.639 -0.141 0.682 -0.811 -1.005 -0.897 RESID 291 (I): -0.964 -0.605 2.257 2.826 -2.674 -0.858 RESID 292 (G): 2.122 ----- 0.353 0.746 ----- 0.129 RESID 293 (M): -3.852 ----- -0.432 0.016 -0.285 -0.171 RESID 294 (K): ----- ----- ----- -1.735 0.971 -0.204 DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 102 Average Difference: 0.412 +/- 3.137 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 109 Average Difference: 0.016 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.613 ppm Count: 98 Average Difference: 0.242 +/- 1.603 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 111 Average Difference: 0.061 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 103 Average Difference: 0.089 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 103 Average Difference: 0.030 +/- 0.512 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 125.332 -1.514 RESID 181 (L): HA 4.556 4.556 4.641 -0.085 RESID 181 (L): CA 54.450 54.450 53.276 1.173 RESID 181 (L): CB 41.878 41.878 42.607 -0.729 RESID 181 (L): H 8.061 8.061 8.428 -0.367 RESID 182 (P): HA 4.314 4.314 4.442 -0.128 RESID 182 (P): C 175.737 175.737 176.527 -0.790 RESID 182 (P): CA 63.022 63.022 63.476 -0.454 RESID 182 (P): CB 32.040 32.040 32.200 -0.160 RESID 183 (S): N 115.771 115.771 112.969 2.802 RESID 183 (S): HA 4.518 4.518 4.578 -0.060 RESID 183 (S): C 171.762 171.762 172.535 -0.773 RESID 183 (S): CA 57.560 57.560 57.890 -0.330 RESID 183 (S): CB 65.372 65.372 65.359 0.013 RESID 183 (S): H 7.681 7.681 7.674 0.007 RESID 184 (K): N 115.030 115.030 122.042 -7.012 RESID 184 (K): HA 4.245 4.245 4.423 -0.178 RESID 184 (K): C 177.540 177.540 174.773 2.767 RESID 184 (K): CA 56.158 56.158 56.802 -0.644 RESID 184 (K): CB 32.747 32.747 33.377 -0.630 RESID 184 (K): H 7.898 7.898 8.525 -0.627 RESID 185 (M): N 120.834 120.834 121.662 -0.828 RESID 185 (M): HA 5.000 5.000 4.696 0.304 RESID 185 (M): C 172.762 172.762 173.757 -0.995 RESID 185 (M): CA 55.185 55.185 54.686 0.499 RESID 185 (M): CB 36.008 36.008 37.379 -1.371 RESID 185 (M): H 8.481 8.481 8.139 0.342 RESID 186 (L): N 124.482 124.482 122.991 1.491 RESID 186 (L): HA 4.770 4.770 5.279 -0.509 RESID 186 (L): C 174.660 174.660 174.143 0.517 RESID 186 (L): CA 53.267 53.267 53.691 -0.424 RESID 186 (L): CB 45.792 45.792 46.201 -0.409 RESID 186 (L): H 8.988 8.988 8.134 0.854 RESID 187 (L): N 127.927 127.927 126.314 1.613 RESID 187 (L): HA 4.900 4.900 5.473 -0.573 RESID 187 (L): C 174.660 174.660 174.956 -0.296 RESID 187 (L): CA 53.952 53.952 52.960 0.992 RESID 187 (L): CB 42.857 42.857 46.219 -3.362 RESID 187 (L): H 8.913 8.913 8.904 0.009 RESID 188 (V): N 127.959 127.959 122.011 5.948 RESID 188 (V): HA 5.089 5.089 5.057 0.032 RESID 188 (V): C 174.814 174.814 176.069 -1.255 RESID 188 (V): CA 60.750 60.750 60.997 -0.247 RESID 188 (V): CB 33.073 33.073 32.767 0.306 RESID 188 (V): H 9.606 9.606 9.140 0.466 RESID 189 (Y): N 123.271 123.271 120.931 2.340 RESID 189 (Y): HA 5.052 5.052 4.859 0.193 RESID 189 (Y): C 172.609 172.609 176.335 -3.726 RESID 189 (Y): CA 55.825 55.825 56.303 -0.478 RESID 189 (Y): CB 38.943 38.943 41.274 -2.331 RESID 189 (Y): H 9.002 9.002 9.307 -0.305 RESID 190 (D): N 120.068 120.068 122.346 -2.278 RESID 190 (D): HA 4.382 4.382 4.433 -0.051 RESID 190 (D): C 176.790 176.790 176.397 0.393 RESID 190 (D): CA 55.733 55.733 55.966 -0.233 RESID 190 (D): CB 38.617 38.617 39.234 -0.617 RESID 190 (D): H 9.198 9.198 9.055 0.143 RESID 191 (L): N 113.315 113.315 115.906 -2.591 RESID 191 (L): HA 3.521 3.521 4.541 -1.020 RESID 191 (L): C 178.121 178.121 178.405 -0.284 RESID 191 (L): CA 58.199 58.199 56.365 1.834 RESID 191 (L): CB 41.878 41.878 41.592 0.286 RESID 191 (L): H 8.081 8.081 8.100 -0.019 RESID 192 (Y): N 110.419 110.419 120.705 -10.286 RESID 192 (Y): HA 4.270 4.270 4.310 -0.040 RESID 192 (Y): C 175.506 175.506 175.825 -0.319 RESID 192 (Y): CA 58.291 58.291 60.580 -2.289 RESID 192 (Y): CB 36.008 36.008 38.062 -2.054 RESID 192 (Y): H 7.736 7.736 8.096 -0.360 RESID 193 (L): N 118.193 118.193 117.278 0.915 RESID 193 (L): HA 4.224 4.224 4.084 0.140 RESID 193 (L): C 177.967 177.967 176.308 1.659 RESID 193 (L): CA 54.865 54.865 54.745 0.120 RESID 193 (L): CB 41.226 41.226 40.337 0.889 RESID 193 (L): H 7.306 7.306 7.928 -0.622 RESID 194 (S): N 113.458 113.458 115.876 -2.418 RESID 194 (S): HA 4.900 4.900 4.786 0.114 RESID 194 (S): CA 55.011 55.011 56.923 -1.912 RESID 194 (S): CB 64.197 64.197 64.185 0.012 RESID 194 (S): H 7.501 7.501 7.252 0.249 RESID 195 (P): HA 4.195 4.195 4.425 -0.230 RESID 195 (P): C 175.762 175.762 178.187 -2.425 RESID 195 (P): CA 64.441 64.441 65.709 -1.268 RESID 195 (P): CB 31.769 31.769 32.035 -0.266 RESID 196 (K): N 115.802 115.802 115.430 0.372 RESID 196 (K): HA 4.045 4.045 4.131 -0.086 RESID 196 (K): C 177.513 177.513 177.775 -0.262 RESID 196 (K): CA 57.575 57.575 59.082 -1.507 RESID 196 (K): CB 32.095 32.095 31.633 0.462 RESID 196 (K): H 7.687 7.687 8.306 -0.619 RESID 197 (L): N 117.646 117.646 117.991 -0.345 RESID 197 (L): HA 4.130 4.130 4.271 -0.141 RESID 197 (L): C 177.865 177.865 178.281 -0.416 RESID 197 (L): CA 55.596 55.596 56.698 -1.102 RESID 197 (L): CB 41.552 41.552 41.902 -0.350 RESID 197 (L): H 7.414 7.414 7.299 0.115 RESID 198 (W): N 119.794 119.794 120.866 -1.072 RESID 198 (W): HA 4.474 4.474 4.145 0.329 RESID 198 (W): C 177.813 177.813 177.077 0.736 RESID 198 (W): CA 59.204 59.204 59.572 -0.368 RESID 198 (W): CB 28.834 28.834 29.875 -1.041 RESID 198 (W): H 7.758 7.758 8.552 -0.794 RESID 199 (A): N 120.459 120.459 121.183 -0.724 RESID 199 (A): HA 3.924 3.924 3.298 0.626 RESID 199 (A): C 177.201 177.201 178.377 -1.176 RESID 199 (A): CA 53.587 53.587 53.240 0.347 RESID 199 (A): CB 18.072 18.072 18.135 -0.063 RESID 199 (A): H 7.777 7.777 7.472 0.305 RESID 200 (L): N 117.255 117.255 118.280 -1.025 RESID 200 (L): HA 4.151 4.151 4.050 0.101 RESID 200 (L): C 176.813 176.813 176.064 0.749 RESID 200 (L): CA 55.322 55.322 55.138 0.184 RESID 200 (L): CB 41.878 41.878 42.357 -0.479 RESID 200 (L): H 7.697 7.697 7.786 -0.089 RESID 201 (A): N 121.005 121.005 119.031 1.974 RESID 201 (A): HA 4.052 4.052 4.154 -0.102 RESID 201 (A): C 178.326 178.326 176.179 2.147 RESID 201 (A): CA 52.491 52.491 52.803 -0.312 RESID 201 (A): CB 19.050 19.050 19.002 0.048 RESID 201 (A): H 7.540 7.540 7.478 0.062 RESID 202 (T): N 113.505 113.505 113.142 0.363 RESID 202 (T): HA 4.387 4.387 4.741 -0.354 RESID 202 (T): CA 60.118 60.118 59.198 0.920 RESID 202 (T): CB 69.218 69.218 69.305 -0.087 RESID 202 (T): H 7.554 7.554 8.186 -0.632 RESID 206 (N): HA 4.760 4.760 4.579 0.181 RESID 206 (N): CA 52.530 52.530 54.902 -2.372 RESID 206 (N): CB 41.380 41.380 38.588 2.792 RESID 207 (G): C 173.788 173.788 173.867 -0.079 RESID 207 (G): CA 45.097 45.097 43.914 1.183 RESID 208 (R): N 120.021 120.021 123.682 -3.661 RESID 208 (R): C 176.737 176.737 177.754 -1.017 RESID 208 (R): CA 54.980 54.980 57.194 -2.214 RESID 208 (R): CB 33.065 33.065 30.399 2.666 RESID 208 (R): H 8.282 8.282 7.643 0.639 RESID 209 (V): N 120.068 120.068 120.716 -0.648 RESID 209 (V): HA 3.751 3.751 3.602 0.149 RESID 209 (V): C 176.839 176.839 177.327 -0.488 RESID 209 (V): CA 65.005 65.005 66.133 -1.128 RESID 209 (V): CB 30.138 30.138 31.800 -1.662 RESID 209 (V): H 8.003 8.003 8.725 -0.722 RESID 210 (Q): N 121.364 121.364 118.886 2.478 RESID 210 (Q): HA 3.990 3.990 3.955 0.035 RESID 210 (Q): C 177.608 177.608 178.114 -0.506 RESID 210 (Q): CA 59.707 59.707 59.507 0.200 RESID 210 (Q): CB 27.855 27.855 28.313 -0.458 RESID 210 (Q): H 8.416 8.416 8.424 -0.008 RESID 211 (E): N 119.489 119.489 119.727 -0.238 RESID 211 (E): C 177.788 177.788 178.933 -1.145 RESID 211 (E): CA 59.387 59.387 59.356 0.031 RESID 211 (E): CB 34.930 34.930 29.484 5.446 RESID 211 (E): H 8.258 8.258 8.172 0.086 RESID 212 (K): N 118.864 118.864 120.497 -1.633 RESID 212 (K): HA 3.934 3.934 4.004 -0.070 RESID 212 (K): C 179.249 179.249 179.185 0.064 RESID 212 (K): CA 59.296 59.296 59.918 -0.622 RESID 212 (K): CB 32.421 32.421 32.433 -0.012 RESID 212 (K): H 7.765 7.765 7.718 0.047 RESID 213 (V): N 121.662 121.662 119.021 2.641 RESID 213 (V): HA 3.505 3.505 3.785 -0.280 RESID 213 (V): C 177.634 177.634 177.503 0.131 RESID 213 (V): CA 66.905 66.905 65.682 1.223 RESID 213 (V): CB 31.443 31.443 31.878 -0.435 RESID 213 (V): H 8.085 8.085 8.153 -0.068 RESID 214 (M): N 117.927 117.927 119.332 -1.405 RESID 214 (M): HA 3.676 3.676 4.059 -0.383 RESID 214 (M): C 176.813 176.813 178.513 -1.700 RESID 214 (M): CA 61.112 61.112 59.361 1.751 RESID 214 (M): CB 29.812 29.812 32.472 -2.660 RESID 214 (M): H 8.297 8.297 7.562 0.735 RESID 215 (E): N 117.912 117.912 119.387 -1.475 RESID 215 (E): HA 3.674 3.674 4.010 -0.336 RESID 215 (E): C 178.224 178.224 178.696 -0.472 RESID 215 (E): CA 59.707 59.707 59.784 -0.077 RESID 215 (E): CB 29.160 29.160 29.665 -0.505 RESID 215 (E): H 8.405 8.405 8.659 -0.254 RESID 216 (H): N 118.381 118.381 118.496 -0.115 RESID 216 (H): HA 4.234 4.234 4.297 -0.063 RESID 216 (H): C 177.506 177.506 177.843 -0.337 RESID 216 (H): CA 60.031 60.031 59.440 0.591 RESID 216 (H): CB 30.464 30.464 30.307 0.157 RESID 216 (H): H 7.967 7.967 7.834 0.133 RESID 217 (L): N 117.209 117.209 118.624 -1.415 RESID 217 (L): HA 3.890 3.890 4.137 -0.247 RESID 217 (L): CA 57.895 57.895 57.395 0.500 RESID 217 (L): CB 41.552 41.552 41.047 0.505 RESID 217 (L): H 8.273 8.273 7.794 0.479 RESID 218 (L): N 122.302 122.302 119.761 2.541 RESID 218 (L): HA 4.009 4.009 3.790 0.219 RESID 218 (L): C 177.096 177.096 177.910 -0.814 RESID 218 (L): CA 60.750 60.750 58.662 2.088 RESID 218 (L): CB 39.269 39.269 41.585 -2.316 RESID 218 (L): H 9.017 9.017 7.408 1.609 RESID 219 (K): N 112.614 112.614 116.999 -4.385 RESID 219 (K): HA 3.858 3.858 3.900 -0.042 RESID 219 (K): C 179.121 179.121 179.027 0.094 RESID 219 (K): CA 58.573 58.573 59.418 -0.845 RESID 219 (K): CB 32.095 32.095 31.917 0.178 RESID 219 (K): H 7.581 7.581 7.489 0.092 RESID 220 (L): N 120.068 120.068 120.233 -0.165 RESID 220 (L): HA 3.812 3.812 3.929 -0.117 RESID 220 (L): C 178.711 178.711 178.555 0.156 RESID 220 (L): CA 57.423 57.423 57.819 -0.396 RESID 220 (L): CB 42.531 42.531 42.489 0.042 RESID 220 (L): H 8.175 8.175 7.433 0.742 RESID 221 (F): N 112.614 112.614 115.167 -2.553 RESID 221 (F): HA 4.880 4.880 2.958 1.922 RESID 221 (F): C 177.788 177.788 176.507 1.281 RESID 221 (F): CA 61.077 61.077 57.865 3.212 RESID 221 (F): CB 38.291 38.291 37.743 0.548 RESID 221 (F): H 8.298 8.298 9.068 -0.770 RESID 222 (G): N 109.176 109.176 107.134 2.042 RESID 222 (G): C 174.890 174.890 175.501 -0.611 RESID 222 (G): CA 46.118 46.118 45.880 0.238 RESID 222 (G): H 8.115 8.115 7.399 0.716 RESID 223 (T): N 111.083 111.083 116.431 -5.348 RESID 223 (T): HA 3.722 3.722 4.057 -0.335 RESID 223 (T): C 175.378 175.378 175.534 -0.156 RESID 223 (T): CA 63.863 63.863 64.591 -0.728 RESID 223 (T): CB 68.684 68.684 69.033 -0.349 RESID 223 (T): H 6.838 6.838 7.613 -0.775 RESID 224 (F): N 118.193 118.193 117.665 0.528 RESID 224 (F): HA 4.208 4.208 4.700 -0.492 RESID 224 (F): C 175.198 175.198 174.023 1.175 RESID 224 (F): CA 60.026 60.026 56.106 3.920 RESID 224 (F): CB 39.269 39.269 39.707 -0.438 RESID 224 (F): H 7.551 7.551 6.996 0.555 RESID 225 (G): N 104.176 104.176 106.854 -2.678 RESID 225 (G): C 170.167 170.167 174.051 -3.884 RESID 225 (G): CA 44.487 44.487 44.744 -0.257 RESID 225 (G): H 7.402 7.402 6.895 0.507 RESID 226 (V): N 116.708 116.708 123.465 -6.757 RESID 226 (V): HA 3.904 3.904 4.014 -0.110 RESID 226 (V): C 177.044 177.044 176.122 0.922 RESID 226 (V): CA 64.045 64.045 63.038 1.007 RESID 226 (V): CB 32.421 32.421 32.279 0.142 RESID 226 (V): H 8.049 8.049 8.415 -0.366 RESID 227 (I): N 131.052 131.052 123.052 8.000 RESID 227 (I): HA 4.026 4.026 4.509 -0.483 RESID 227 (I): C 166.403 166.403 175.183 -8.780 RESID 227 (I): CA 60.848 60.848 60.318 0.530 RESID 227 (I): CB 39.596 39.596 38.931 0.665 RESID 227 (I): H 8.704 8.704 8.171 0.533 RESID 228 (S): N 122.302 122.302 120.822 1.480 RESID 228 (S): HA 4.400 4.400 4.440 -0.040 RESID 228 (S): C 176.147 176.147 174.285 1.862 RESID 228 (S): CA 59.492 59.492 59.875 -0.383 RESID 228 (S): CB 64.649 64.649 64.213 0.436 RESID 228 (S): H 8.995 8.995 9.154 -0.159 RESID 229 (S): N 112.301 112.301 112.717 -0.416 RESID 229 (S): HA 5.201 5.201 4.536 0.665 RESID 229 (S): C 171.891 171.891 171.792 0.099 RESID 229 (S): CA 57.651 57.651 58.006 -0.355 RESID 229 (S): CB 65.159 65.159 64.817 0.342 RESID 229 (S): H 7.565 7.565 7.390 0.175 RESID 230 (V): N 120.457 120.457 124.636 -4.179 RESID 230 (V): HA 4.950 4.950 4.869 0.081 RESID 230 (V): C 172.891 172.891 175.518 -2.627 RESID 230 (V): CA 60.848 60.848 60.970 -0.122 RESID 230 (V): CB 35.030 35.030 32.872 2.158 RESID 230 (V): H 8.145 8.145 8.459 -0.314 RESID 231 (R): N 124.802 124.802 128.200 -3.398 RESID 231 (R): HA 5.161 5.161 4.649 0.512 RESID 231 (R): C 174.634 174.634 175.155 -0.521 RESID 231 (R): CA 54.317 54.317 54.845 -0.528 RESID 231 (R): CB 34.704 34.704 30.793 3.911 RESID 231 (R): H 8.307 8.307 9.327 -1.020 RESID 232 (I): N 124.177 124.177 122.348 1.829 RESID 232 (I): HA 4.720 4.720 4.670 0.050 RESID 232 (I): C 175.403 175.403 174.893 0.510 RESID 232 (I): CA 58.216 58.216 59.882 -1.666 RESID 232 (I): CB 37.965 37.965 38.749 -0.784 RESID 232 (I): H 8.624 8.624 8.583 0.041 RESID 233 (L): N 130.150 130.150 125.683 4.467 RESID 233 (L): HA 4.730 4.730 4.838 -0.108 RESID 233 (L): C 175.096 175.096 175.761 -0.665 RESID 233 (L): CA 53.404 53.404 53.540 -0.136 RESID 233 (L): CB 42.205 42.205 43.135 -0.929 RESID 233 (L): H 9.283 9.283 8.529 0.754 RESID 234 (K): N 123.239 123.239 125.139 -1.900 RESID 234 (K): HA 4.639 4.639 4.606 0.033 RESID 234 (K): CA 53.404 53.404 53.394 0.010 RESID 234 (K): CB 33.399 33.399 32.827 0.572 RESID 234 (K): H 8.420 8.420 8.596 -0.176 RESID 235 (P): HA 3.893 3.893 4.172 -0.279 RESID 235 (P): C 177.019 177.019 177.330 -0.311 RESID 235 (P): CA 63.550 63.550 63.635 -0.084 RESID 235 (P): CB 32.747 32.747 32.400 0.347 RESID 236 (G): N 110.426 110.426 106.831 3.595 RESID 236 (G): C 174.112 174.112 174.223 -0.111 RESID 236 (G): CA 45.466 45.466 46.122 -0.656 RESID 236 (G): H 8.623 8.623 8.662 -0.039 RESID 237 (R): N 118.583 118.583 119.082 -0.499 RESID 237 (R): HA 4.113 4.113 4.458 -0.345 RESID 237 (R): C 176.096 176.096 175.662 0.434 RESID 237 (R): CA 56.820 56.820 55.893 0.927 RESID 237 (R): CB 31.116 31.116 32.081 -0.965 RESID 237 (R): H 7.355 7.355 7.911 -0.556 RESID 238 (E): N 122.334 122.334 121.614 0.720 RESID 238 (E): HA 4.059 4.059 4.518 -0.459 RESID 238 (E): C 176.455 176.455 174.894 1.561 RESID 238 (E): CA 57.012 57.012 56.010 1.002 RESID 238 (E): CB 29.812 29.812 30.764 -0.952 RESID 238 (E): H 8.593 8.593 8.381 0.212 RESID 239 (L): N 126.357 126.357 126.156 0.201 RESID 239 (L): HA 4.650 4.650 4.688 -0.038 RESID 239 (L): CA 52.125 52.125 51.764 0.361 RESID 239 (L): CB 43.183 43.183 42.656 0.527 RESID 239 (L): H 8.577 8.577 8.378 0.199 RESID 240 (P): HA 4.261 4.261 4.642 -0.381 RESID 240 (P): CA 65.000 65.000 61.597 3.403 RESID 240 (P): CB 34.052 34.052 31.634 2.418 RESID 241 (P): C 178.352 178.352 178.792 -0.440 RESID 241 (P): CA 65.470 65.470 66.069 -0.599 RESID 241 (P): CB 31.830 31.830 31.724 0.106 RESID 242 (D): N 115.107 115.107 115.827 -0.720 RESID 242 (D): HA 4.286 4.286 4.378 -0.092 RESID 242 (D): CA 56.555 56.555 57.846 -1.291 RESID 242 (D): CB 39.269 39.269 40.504 -1.234 RESID 242 (D): H 8.947 8.947 8.686 0.261 RESID 243 (I): N 117.646 117.646 116.004 1.642 RESID 243 (I): HA 4.036 4.036 4.243 -0.207 RESID 243 (I): C 177.737 177.737 177.191 0.546 RESID 243 (I): CA 60.437 60.437 61.508 -1.071 RESID 243 (I): CB 36.660 36.660 37.114 -0.454 RESID 243 (I): H 7.340 7.340 7.797 -0.457 RESID 244 (R): N 122.334 122.334 121.457 0.877 RESID 244 (R): HA 3.808 3.808 3.860 -0.052 RESID 244 (R): C 178.608 178.608 179.089 -0.481 RESID 244 (R): CA 59.752 59.752 60.386 -0.634 RESID 244 (R): CB 29.486 29.486 30.030 -0.544 RESID 244 (R): H 8.208 8.208 8.444 -0.236 RESID 245 (R): N 115.739 115.739 117.161 -1.422 RESID 245 (R): CA 58.885 58.885 58.481 0.404 RESID 245 (R): H 7.732 7.732 7.584 0.148 RESID 246 (I): N 113.896 113.896 117.665 -3.769 RESID 246 (I): HA 4.330 4.330 4.049 0.281 RESID 246 (I): C 177.557 177.557 177.265 0.292 RESID 246 (I): CA 62.858 62.858 63.365 -0.507 RESID 246 (I): CB 38.617 38.617 38.882 -0.265 RESID 246 (I): H 7.475 7.475 7.580 -0.105 RESID 247 (S): N 116.318 116.318 115.413 0.905 RESID 247 (S): HA 4.166 4.166 3.449 0.717 RESID 247 (S): C 175.173 175.173 175.389 -0.216 RESID 247 (S): CA 61.305 61.305 61.108 0.198 RESID 247 (S): CB 62.915 62.915 63.019 -0.103 RESID 247 (S): H 7.880 7.880 8.143 -0.264 RESID 248 (S): N 115.771 115.771 112.451 3.320 RESID 248 (S): HA 4.115 4.115 4.150 -0.035 RESID 248 (S): C 174.839 174.839 175.879 -1.040 RESID 248 (S): CA 60.666 60.666 59.832 0.834 RESID 248 (S): CB 62.702 62.702 63.095 -0.393 RESID 248 (S): H 7.752 7.752 7.518 0.234 RESID 249 (R): N 119.130 119.130 120.302 -1.172 RESID 249 (R): HA 4.350 4.350 4.258 0.092 RESID 249 (R): C 175.275 175.275 177.726 -2.451 RESID 249 (R): CA 56.464 56.464 57.270 -0.806 RESID 249 (R): CB 30.764 30.764 31.065 -0.301 RESID 249 (R): H 7.372 7.372 7.160 0.212 RESID 250 (Y): N 119.130 119.130 116.808 2.322 RESID 250 (Y): HA 4.620 4.620 4.685 -0.065 RESID 250 (Y): CA 56.647 56.647 54.544 2.103 RESID 250 (Y): CB 37.965 37.965 36.344 1.621 RESID 250 (Y): H 7.530 7.530 7.123 0.407 RESID 251 (S): HA 4.100 4.100 4.320 -0.220 RESID 251 (S): C 175.583 175.583 175.244 0.339 RESID 251 (S): CA 60.670 60.670 60.341 0.329 RESID 251 (S): CB 62.700 62.700 63.153 -0.453 RESID 252 (Q): N 121.396 121.396 125.112 -3.716 RESID 252 (Q): HA 4.140 4.140 4.349 -0.209 RESID 252 (Q): C 177.480 177.480 175.915 1.565 RESID 252 (Q): CA 59.204 59.204 56.986 2.217 RESID 252 (Q): CB 26.877 26.877 29.637 -2.760 RESID 252 (Q): H 9.316 9.316 8.996 0.320 RESID 253 (V): N 117.255 117.255 120.577 -3.322 RESID 253 (V): HA 3.768 3.768 4.247 -0.479 RESID 253 (V): C 176.352 176.352 177.062 -0.710 RESID 253 (V): CA 64.639 64.639 62.350 2.289 RESID 253 (V): CB 30.464 30.464 31.160 -0.696 RESID 253 (V): H 7.540 7.540 8.046 -0.506 RESID 254 (G): N 113.552 113.552 108.294 5.258 RESID 254 (G): C 174.705 174.705 174.121 0.584 RESID 254 (G): CA 44.813 44.813 46.304 -1.491 RESID 254 (G): H 8.972 8.972 8.264 0.708 RESID 255 (T): N 108.544 108.544 112.083 -3.539 RESID 255 (T): HA 4.470 4.470 4.468 0.002 RESID 255 (T): C 177.022 177.022 172.956 4.066 RESID 255 (T): CA 61.930 61.930 61.233 0.697 RESID 255 (T): CB 70.834 70.834 70.536 0.298 RESID 255 (T): H 7.520 7.520 7.674 -0.154 RESID 256 (Q): N 119.130 119.130 121.295 -2.165 RESID 256 (Q): HA 4.800 4.800 4.585 0.215 RESID 256 (Q): C 174.198 174.198 173.901 0.297 RESID 256 (Q): CA 54.135 54.135 55.606 -1.471 RESID 256 (Q): CB 32.473 32.473 31.223 1.250 RESID 256 (Q): H 8.101 8.101 8.512 -0.411 RESID 257 (E): N 123.271 123.271 122.935 0.336 RESID 257 (E): HA 4.770 4.770 4.630 0.140 RESID 257 (E): C 175.326 175.326 174.610 0.716 RESID 257 (E): CA 57.743 57.743 55.583 2.160 RESID 257 (E): CB 29.486 29.486 33.758 -4.272 RESID 257 (E): H 9.027 9.027 8.467 0.560 RESID 258 (C): N 121.396 121.396 120.565 0.831 RESID 258 (C): HA 5.250 5.250 5.198 0.052 RESID 258 (C): C 172.121 172.121 173.166 -1.045 RESID 258 (C): CA 57.103 57.103 56.864 0.239 RESID 258 (C): CB 31.443 31.443 31.880 -0.437 RESID 258 (C): H 8.492 8.492 8.283 0.209 RESID 259 (A): N 121.396 121.396 124.706 -3.310 RESID 259 (A): HA 5.613 5.613 5.042 0.571 RESID 259 (A): C 175.788 175.788 175.520 0.268 RESID 259 (A): CA 50.116 50.116 50.751 -0.635 RESID 259 (A): CB 23.616 23.616 22.377 1.239 RESID 259 (A): H 9.405 9.405 8.588 0.817 RESID 260 (I): N 118.552 118.552 123.261 -4.709 RESID 260 (I): HA 5.087 5.087 4.642 0.445 RESID 260 (I): C 176.096 176.096 174.910 1.186 RESID 260 (I): CA 59.478 59.478 60.173 -0.695 RESID 260 (I): CB 39.922 39.922 39.695 0.227 RESID 260 (I): H 8.916 8.916 9.117 -0.201 RESID 261 (V): N 130.115 130.115 124.063 6.052 RESID 261 (V): HA 4.241 4.241 5.206 -0.965 RESID 261 (V): C 172.916 172.916 174.745 -1.829 RESID 261 (V): CA 61.259 61.259 58.344 2.915 RESID 261 (V): CB 33.399 33.399 33.230 0.169 RESID 261 (V): H 8.961 8.961 8.829 0.132 RESID 262 (E): N 127.615 127.615 124.544 3.071 RESID 262 (E): HA 5.036 5.036 4.570 0.466 RESID 262 (E): C 175.173 175.173 175.381 -0.208 RESID 262 (E): CA 54.089 54.089 54.669 -0.580 RESID 262 (E): CB 33.073 33.073 31.095 1.978 RESID 262 (E): H 8.582 8.582 8.451 0.131 RESID 263 (F): N 126.365 126.365 122.549 3.816 RESID 263 (F): HA 4.750 4.750 4.895 -0.145 RESID 263 (F): C 175.608 175.608 177.447 -1.839 RESID 263 (F): CA 58.154 58.154 56.973 1.181 RESID 263 (F): CB 40.900 40.900 39.935 0.965 RESID 263 (F): H 8.881 8.881 8.295 0.586 RESID 264 (E): N 119.130 119.130 118.874 0.256 RESID 264 (E): HA 4.036 4.036 4.268 -0.232 RESID 264 (E): C 177.096 177.096 176.508 0.588 RESID 264 (E): CA 59.798 59.798 58.018 1.780 RESID 264 (E): CB 30.464 30.464 29.916 0.548 RESID 264 (E): H 8.202 8.202 9.203 -1.001 RESID 265 (E): N 115.771 115.771 117.101 -1.330 RESID 265 (E): HA 4.830 4.830 4.481 0.349 RESID 265 (E): C 176.762 176.762 175.378 1.384 RESID 265 (E): CA 53.861 53.861 55.450 -1.589 RESID 265 (E): CB 31.769 31.769 32.885 -1.116 RESID 265 (E): H 8.793 8.793 7.630 1.163 RESID 266 (V): N 123.818 123.818 122.058 1.760 RESID 266 (V): HA 3.572 3.572 3.813 -0.241 RESID 266 (V): C 177.096 177.096 176.366 0.730 RESID 266 (V): CA 65.690 65.690 65.209 0.481 RESID 266 (V): CB 31.443 31.443 32.218 -0.775 RESID 266 (V): H 8.857 8.857 8.830 0.027 RESID 267 (E): N 117.919 117.919 118.783 -0.864 RESID 267 (E): HA 3.794 3.794 4.027 -0.233 RESID 267 (E): C 178.326 178.326 177.723 0.603 RESID 267 (E): CA 60.346 60.346 58.981 1.365 RESID 267 (E): CB 28.834 28.834 29.137 -0.303 RESID 267 (E): H 8.935 8.935 8.696 0.239 RESID 268 (A): N 120.068 120.068 123.212 -3.144 RESID 268 (A): HA 3.861 3.861 4.188 -0.327 RESID 268 (A): C 177.249 177.249 178.717 -1.468 RESID 268 (A): CA 54.683 54.683 54.666 0.017 RESID 268 (A): CB 20.355 20.355 18.589 1.766 RESID 268 (A): H 6.609 6.609 7.488 -0.879 RESID 269 (A): N 119.794 119.794 120.970 -1.176 RESID 269 (A): HA 2.975 2.975 3.502 -0.527 RESID 269 (A): C 179.249 179.249 179.452 -0.203 RESID 269 (A): CA 54.683 54.683 54.610 0.073 RESID 269 (A): CB 17.746 17.746 18.602 -0.856 RESID 269 (A): H 6.555 6.555 7.499 -0.944 RESID 270 (I): N 116.982 116.982 118.989 -2.007 RESID 270 (I): HA 3.534 3.534 3.582 -0.048 RESID 270 (I): C 178.660 178.660 177.940 0.720 RESID 270 (I): CA 65.507 65.507 65.884 -0.377 RESID 270 (I): CB 37.965 37.965 37.744 0.221 RESID 270 (I): H 8.000 8.000 8.754 -0.754 RESID 271 (K): N 119.794 119.794 119.308 0.486 RESID 271 (K): HA 3.945 3.945 3.879 0.066 RESID 271 (K): C 179.377 179.377 178.657 0.720 RESID 271 (K): CA 59.204 59.204 59.634 -0.430 RESID 271 (K): CB 32.095 32.095 32.306 -0.211 RESID 271 (K): H 7.625 7.625 7.366 0.259 RESID 272 (A): N 123.818 123.818 120.075 3.743 RESID 272 (A): HA 2.546 2.546 3.654 -1.108 RESID 272 (A): C 175.121 175.121 179.149 -4.028 RESID 272 (A): CA 54.691 54.691 53.936 0.755 RESID 272 (A): CB 20.028 20.028 16.730 3.297 RESID 272 (A): H 8.074 8.074 7.173 0.901 RESID 273 (H): N 118.193 118.193 119.851 -1.658 RESID 273 (H): HA 3.809 3.809 4.026 -0.217 RESID 273 (H): C 176.839 176.839 177.695 -0.856 RESID 273 (H): CA 60.620 60.620 59.388 1.232 RESID 273 (H): CB 30.464 30.464 29.381 1.083 RESID 273 (H): H 8.235 8.235 8.765 -0.530 RESID 274 (E): N 117.919 117.919 118.888 -0.969 RESID 274 (E): HA 3.688 3.688 3.801 -0.113 RESID 274 (E): C 179.454 179.454 178.716 0.738 RESID 274 (E): CA 59.570 59.570 59.752 -0.182 RESID 274 (E): CB 29.160 29.160 29.309 -0.149 RESID 274 (E): H 8.402 8.402 7.723 0.679 RESID 275 (F): N 120.459 120.459 121.310 -0.851 RESID 275 (F): HA 4.306 4.306 4.026 0.280 RESID 275 (F): C 177.249 177.249 177.038 0.211 RESID 275 (F): CA 60.620 60.620 61.592 -0.972 RESID 275 (F): CB 39.596 39.596 39.055 0.541 RESID 275 (F): H 7.875 7.875 7.383 0.492 RESID 276 (M): N 117.646 117.646 118.787 -1.141 RESID 276 (M): HA 4.149 4.149 3.975 0.174 RESID 276 (M): C 175.429 175.429 178.612 -3.183 RESID 276 (M): CA 55.870 55.870 58.267 -2.397 RESID 276 (M): CB 30.138 30.138 32.632 -2.494 RESID 276 (M): H 7.911 7.911 8.791 -0.880 RESID 277 (I): N 121.052 121.052 121.829 -0.777 RESID 277 (I): HA 3.729 3.729 3.534 0.195 RESID 277 (I): C 178.513 178.513 178.305 0.208 RESID 277 (I): CA 64.548 64.548 65.868 -1.320 RESID 277 (I): CB 37.313 37.313 37.799 -0.486 RESID 277 (I): H 8.040 8.040 8.631 -0.591 RESID 278 (T): N 114.489 114.489 114.308 0.181 RESID 278 (T): HA 3.995 3.995 3.849 0.146 RESID 278 (T): C 175.198 175.198 175.829 -0.631 RESID 278 (T): CA 65.324 65.324 66.181 -0.857 RESID 278 (T): CB 69.110 69.110 68.532 0.578 RESID 278 (T): H 7.565 7.565 8.309 -0.744 RESID 279 (E): N 121.005 121.005 119.212 1.793 RESID 279 (E): HA 4.134 4.134 3.971 0.163 RESID 279 (E): C 173.814 173.814 177.545 -3.731 RESID 279 (E): CA 57.651 57.651 58.257 -0.606 RESID 279 (E): CB 29.486 29.486 29.853 -0.367 RESID 279 (E): H 7.920 7.920 7.562 0.358 RESID 280 (S): N 112.567 112.567 113.338 -0.771 RESID 280 (S): HA 4.212 4.212 4.213 -0.001 RESID 280 (S): C 177.813 177.813 175.437 2.376 RESID 280 (S): CA 56.480 56.480 60.049 -3.569 RESID 280 (S): CB 65.295 65.295 63.698 1.597 RESID 280 (S): H 7.565 7.565 7.790 -0.225 RESID 281 (Q): N 120.732 120.732 122.014 -1.282 RESID 281 (Q): HA 4.212 4.212 3.938 0.274 RESID 281 (Q): C 176.660 176.660 177.343 -0.683 RESID 281 (Q): CA 56.555 56.555 57.617 -1.062 RESID 281 (Q): CB 27.855 27.855 28.657 -0.802 RESID 281 (Q): H 7.522 7.522 7.508 0.014 RESID 282 (G): N 111.364 111.364 112.467 -1.103 RESID 282 (G): C 173.608 173.608 173.963 -0.355 RESID 282 (G): CA 45.466 45.466 44.989 0.477 RESID 282 (G): H 8.518 8.518 8.655 -0.137 RESID 283 (K): N 118.583 118.583 121.315 -2.732 RESID 283 (K): C 175.480 175.480 174.778 0.702 RESID 283 (K): CA 55.596 55.596 54.865 0.731 RESID 283 (K): CB 33.755 33.755 34.402 -0.647 RESID 283 (K): H 7.599 7.599 7.481 0.118 RESID 284 (E): N 120.068 120.068 118.886 1.182 RESID 284 (E): HA 4.323 4.323 4.559 -0.236 RESID 284 (E): CA 56.327 56.327 55.794 0.533 RESID 284 (E): CB 29.486 29.486 29.199 0.287 RESID 284 (E): H 8.374 8.374 8.527 -0.153 RESID 285 (N): N 120.068 120.068 116.957 3.111 RESID 285 (N): HA 4.660 4.660 4.949 -0.289 RESID 285 (N): C 174.596 174.596 174.548 0.048 RESID 285 (N): CA 51.440 51.440 51.596 -0.156 RESID 285 (N): CB 41.226 41.226 41.958 -0.732 RESID 285 (N): H 7.949 7.949 7.856 0.093 RESID 286 (M): N 119.130 119.130 119.019 0.111 RESID 286 (M): HA 4.398 4.398 4.444 -0.046 RESID 286 (M): C 173.429 173.429 174.996 -1.567 RESID 286 (M): CA 56.236 56.236 57.685 -1.449 RESID 286 (M): CB 33.725 33.725 32.389 1.337 RESID 286 (M): H 8.199 8.199 8.695 -0.496 RESID 287 (K): N 119.130 119.130 122.406 -3.276 RESID 287 (K): HA 4.444 4.444 4.693 -0.249 RESID 287 (K): C 174.070 174.070 174.584 -0.514 RESID 287 (K): CA 54.500 54.500 53.958 0.542 RESID 287 (K): CB 36.660 36.660 36.861 -0.201 RESID 287 (K): H 7.693 7.693 7.966 -0.273 RESID 288 (A): N 117.646 117.646 121.512 -3.866 RESID 288 (A): HA 5.800 5.800 5.403 0.397 RESID 288 (A): C 176.147 176.147 175.628 0.519 RESID 288 (A): CA 50.527 50.527 50.512 0.015 RESID 288 (A): CB 24.268 24.268 22.319 1.950 RESID 288 (A): H 8.194 8.194 8.185 0.009 RESID 289 (V): N 116.982 116.982 120.413 -3.431 RESID 289 (V): HA 4.600 4.600 4.534 0.066 RESID 289 (V): C 173.634 173.634 173.855 -0.221 RESID 289 (V): CA 59.935 59.935 60.792 -0.857 RESID 289 (V): CB 35.682 35.682 36.840 -1.158 RESID 289 (V): H 9.084 9.084 8.769 0.315 RESID 290 (L): N 127.295 127.295 128.464 -1.169 RESID 290 (L): HA 4.400 4.400 4.401 -0.001 RESID 290 (L): C 176.403 176.403 176.418 -0.015 RESID 290 (L): CA 54.363 54.363 54.525 -0.162 RESID 290 (L): CB 41.552 41.552 42.685 -1.133 RESID 290 (L): H 7.734 7.734 8.520 -0.786 RESID 291 (I): N 126.084 126.084 126.023 0.061 RESID 291 (I): HA 3.810 3.810 4.295 -0.485 RESID 291 (I): C 176.711 176.711 175.410 1.301 RESID 291 (I): CA 62.219 62.219 59.244 2.975 RESID 291 (I): CB 37.639 37.639 36.179 1.460 RESID 291 (I): H 8.189 8.189 9.085 -0.896 RESID 292 (G): N 115.427 115.427 113.899 1.528 RESID 292 (G): C 173.751 173.751 173.404 0.347 RESID 292 (G): CA 45.199 45.199 44.513 0.686 RESID 292 (G): H 8.358 8.358 8.038 0.320 RESID 293 (M): N 119.521 119.521 118.335 1.186 RESID 293 (M): C 175.814 175.814 175.895 -0.081 RESID 293 (M): CA 55.231 55.231 55.471 -0.240 RESID 293 (M): CB 33.114 33.114 33.754 -0.640 RESID 293 (M): H 8.286 8.286 8.371 -0.085 RESID 294 (K): CA 54.135 54.135 55.545 -1.410 RESID 294 (K): CB 32.313 32.313 32.100 0.213 RESID 294 (K): H 8.297 8.297 8.283 0.014 N HA C CA CB H RESID 182 (P): ----- -0.128 -0.790 -0.454 -0.160 ----- RESID 183 (S): 2.802 -0.060 -0.773 -0.330 0.013 0.007 RESID 184 (K): -7.012 -0.178 2.767 -0.644 -0.630 -0.627 RESID 185 (M): -0.828 0.304 -0.995 0.499 -1.371 0.342 RESID 186 (L): 1.491 -0.509 0.517 -0.424 -0.409 0.854 RESID 187 (L): 1.613 -0.573 -0.296 0.992 -3.362 0.009 RESID 188 (V): 5.948 0.032 -1.255 -0.247 0.306 0.466 RESID 189 (Y): 2.340 0.193 -3.726 -0.478 -2.331 -0.305 RESID 190 (D): -2.278 -0.051 0.393 -0.233 -0.617 0.143 RESID 191 (L): -2.591 -1.020 -0.284 1.834 0.286 -0.019 RESID 192 (Y): -10.286 -0.040 -0.319 -2.289 -2.054 -0.360 RESID 193 (L): 0.915 0.140 1.659 0.120 0.889 -0.622 RESID 194 (S): -2.418 0.114 ----- -1.912 0.012 0.249 RESID 195 (P): ----- -0.230 -2.425 -1.268 -0.266 ----- RESID 196 (K): 0.372 -0.086 -0.262 -1.507 0.462 -0.619 RESID 197 (L): -0.345 -0.141 -0.416 -1.102 -0.350 0.115 RESID 198 (W): -1.072 0.329 0.736 -0.368 -1.041 -0.794 RESID 199 (A): -0.724 0.626 -1.176 0.347 -0.063 0.305 RESID 200 (L): -1.025 0.101 0.749 0.184 -0.479 -0.089 RESID 201 (A): 1.974 -0.102 2.147 -0.312 0.048 0.062 RESID 202 (T): 0.363 -0.354 ----- 0.920 -0.087 -0.632 RESID 206 (N): ----- 0.181 ----- -2.372 2.792 ----- RESID 207 (G): ----- ----- -0.079 1.183 ----- ----- RESID 208 (R): -3.661 ----- -1.017 -2.214 2.666 0.639 RESID 209 (V): -0.648 0.149 -0.488 -1.128 -1.662 -0.722 RESID 210 (Q): 2.478 0.035 -0.506 0.200 -0.458 -0.008 RESID 211 (E): -0.238 ----- -1.145 0.031 5.446 0.086 RESID 212 (K): -1.633 -0.070 0.064 -0.622 -0.012 0.047 RESID 213 (V): 2.641 -0.280 0.131 1.223 -0.435 -0.068 RESID 214 (M): -1.405 -0.383 -1.700 1.751 -2.660 0.735 RESID 215 (E): -1.475 -0.336 -0.472 -0.077 -0.505 -0.254 RESID 216 (H): -0.115 -0.063 -0.337 0.591 0.157 0.133 RESID 217 (L): -1.415 -0.247 ----- 0.500 0.505 0.479 RESID 218 (L): 2.541 0.219 -0.814 2.088 -2.316 1.609 RESID 219 (K): -4.385 -0.042 0.094 -0.845 0.178 0.092 RESID 220 (L): -0.165 -0.117 0.156 -0.396 0.042 0.742 RESID 221 (F): -2.553 1.922 1.281 3.212 0.548 -0.770 RESID 222 (G): 2.042 ----- -0.611 0.238 ----- 0.716 RESID 223 (T): -5.348 -0.335 -0.156 -0.728 -0.349 -0.775 RESID 224 (F): 0.528 -0.492 1.175 3.920 -0.438 0.555 RESID 225 (G): -2.678 ----- -3.884 -0.257 ----- 0.507 RESID 226 (V): -6.757 -0.110 0.922 1.007 0.142 -0.366 RESID 227 (I): 8.000 -0.483 -8.780 0.530 0.665 0.533 RESID 228 (S): 1.480 -0.040 1.862 -0.383 0.436 -0.159 RESID 229 (S): -0.416 0.665 0.099 -0.355 0.342 0.175 RESID 230 (V): -4.179 0.081 -2.627 -0.122 2.158 -0.314 RESID 231 (R): -3.398 0.512 -0.521 -0.528 3.911 -1.020 RESID 232 (I): 1.829 0.050 0.510 -1.666 -0.784 0.041 RESID 233 (L): 4.467 -0.108 -0.665 -0.136 -0.929 0.754 RESID 234 (K): -1.900 0.033 ----- 0.010 0.572 -0.176 RESID 235 (P): ----- -0.279 -0.311 -0.084 0.347 ----- RESID 236 (G): 3.595 ----- -0.111 -0.656 ----- -0.039 RESID 237 (R): -0.499 -0.345 0.434 0.927 -0.965 -0.556 RESID 238 (E): 0.720 -0.459 1.561 1.002 -0.952 0.212 RESID 239 (L): 0.201 -0.038 ----- 0.361 0.527 0.199 RESID 240 (P): ----- -0.381 ----- 3.403 2.418 ----- RESID 241 (P): ----- ----- -0.440 -0.599 0.106 ----- RESID 242 (D): -0.720 -0.092 ----- -1.291 -1.234 0.261 RESID 243 (I): 1.642 -0.207 0.546 -1.071 -0.454 -0.457 RESID 244 (R): 0.877 -0.052 -0.481 -0.634 -0.544 -0.236 RESID 245 (R): -1.422 ----- ----- 0.404 ----- 0.148 RESID 246 (I): -3.769 0.281 0.292 -0.507 -0.265 -0.105 RESID 247 (S): 0.905 0.717 -0.216 0.198 -0.103 -0.264 RESID 248 (S): 3.320 -0.035 -1.040 0.834 -0.393 0.234 RESID 249 (R): -1.172 0.092 -2.451 -0.806 -0.301 0.212 RESID 250 (Y): 2.322 -0.065 ----- 2.103 1.621 0.407 RESID 251 (S): ----- -0.220 0.339 0.329 -0.453 ----- RESID 252 (Q): -3.716 -0.209 1.565 2.217 -2.760 0.320 RESID 253 (V): -3.322 -0.479 -0.710 2.289 -0.696 -0.506 RESID 254 (G): 5.258 ----- 0.584 -1.491 ----- 0.708 RESID 255 (T): -3.539 0.002 4.066 0.697 0.298 -0.154 RESID 256 (Q): -2.165 0.215 0.297 -1.471 1.250 -0.411 RESID 257 (E): 0.336 0.140 0.716 2.160 -4.272 0.560 RESID 258 (C): 0.831 0.052 -1.045 0.239 -0.437 0.209 RESID 259 (A): -3.310 0.571 0.268 -0.635 1.239 0.817 RESID 260 (I): -4.709 0.445 1.186 -0.695 0.227 -0.201 RESID 261 (V): 6.052 -0.965 -1.829 2.915 0.169 0.132 RESID 262 (E): 3.071 0.466 -0.208 -0.580 1.978 0.131 RESID 263 (F): 3.816 -0.145 -1.839 1.181 0.965 0.586 RESID 264 (E): 0.256 -0.232 0.588 1.780 0.548 -1.001 RESID 265 (E): -1.330 0.349 1.384 -1.589 -1.116 1.163 RESID 266 (V): 1.760 -0.241 0.730 0.481 -0.775 0.027 RESID 267 (E): -0.864 -0.233 0.603 1.365 -0.303 0.239 RESID 268 (A): -3.144 -0.327 -1.468 0.017 1.766 -0.879 RESID 269 (A): -1.176 -0.527 -0.203 0.073 -0.856 -0.944 RESID 270 (I): -2.007 -0.048 0.720 -0.377 0.221 -0.754 RESID 271 (K): 0.486 0.066 0.720 -0.430 -0.211 0.259 RESID 272 (A): 3.743 -1.108 -4.028 0.755 3.297 0.901 RESID 273 (H): -1.658 -0.217 -0.856 1.232 1.083 -0.530 RESID 274 (E): -0.969 -0.113 0.738 -0.182 -0.149 0.679 RESID 275 (F): -0.851 0.280 0.211 -0.972 0.541 0.492 RESID 276 (M): -1.141 0.174 -3.183 -2.397 -2.494 -0.880 RESID 277 (I): -0.777 0.195 0.208 -1.320 -0.486 -0.591 RESID 278 (T): 0.181 0.146 -0.631 -0.857 0.578 -0.744 RESID 279 (E): 1.793 0.163 -3.731 -0.606 -0.367 0.358 RESID 280 (S): -0.771 -0.001 2.376 -3.569 1.597 -0.225 RESID 281 (Q): -1.282 0.274 -0.683 -1.062 -0.802 0.014 RESID 282 (G): -1.103 ----- -0.355 0.477 ----- -0.137 RESID 283 (K): -2.732 ----- 0.702 0.731 -0.647 0.118 RESID 284 (E): 1.182 -0.236 ----- 0.533 0.287 -0.153 RESID 285 (N): 3.111 -0.289 0.048 -0.156 -0.732 0.093 RESID 286 (M): 0.111 -0.046 -1.567 -1.449 1.337 -0.496 RESID 287 (K): -3.276 -0.249 -0.514 0.542 -0.201 -0.273 RESID 288 (A): -3.866 0.397 0.519 0.015 1.950 0.009 RESID 289 (V): -3.431 0.066 -0.221 -0.857 -1.158 0.315 RESID 290 (L): -1.169 -0.001 -0.015 -0.162 -1.133 -0.786 RESID 291 (I): 0.061 -0.485 1.301 2.975 1.460 -0.896 RESID 292 (G): 1.528 ----- 0.347 0.686 ----- 0.320 RESID 293 (M): 1.186 ----- -0.081 -0.240 -0.640 -0.085 RESID 294 (K): ----- ----- ----- -1.410 0.213 0.014 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 102 Average Difference: 0.394 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 109 Average Difference: 0.018 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.620 ppm Count: 98 Average Difference: 0.270 +/- 1.605 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 111 Average Difference: -0.035 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.391 ppm Count: 103 Average Difference: 0.018 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 103 Average Difference: 0.008 +/- 0.516 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 123.308 0.510 RESID 181 (L): HA 4.556 4.556 4.961 -0.405 RESID 181 (L): CA 54.450 54.450 54.120 0.330 RESID 181 (L): CB 41.878 41.878 41.741 0.137 RESID 181 (L): H 8.061 8.061 8.399 -0.338 RESID 182 (P): HA 4.314 4.314 4.484 -0.170 RESID 182 (P): C 175.737 175.737 176.687 -0.950 RESID 182 (P): CA 63.022 63.022 63.542 -0.520 RESID 182 (P): CB 32.040 32.040 32.447 -0.406 RESID 183 (S): N 115.771 115.771 111.942 3.829 RESID 183 (S): HA 4.518 4.518 4.620 -0.102 RESID 183 (S): C 171.762 171.762 172.230 -0.468 RESID 183 (S): CA 57.560 57.560 58.149 -0.589 RESID 183 (S): CB 65.372 65.372 66.157 -0.785 RESID 183 (S): H 7.681 7.681 7.500 0.181 RESID 184 (K): N 115.030 115.030 119.632 -4.602 RESID 184 (K): HA 4.245 4.245 4.814 -0.569 RESID 184 (K): C 177.540 177.540 174.783 2.757 RESID 184 (K): CA 56.158 56.158 56.132 0.026 RESID 184 (K): CB 32.747 32.747 32.312 0.435 RESID 184 (K): H 7.898 7.898 8.369 -0.471 RESID 185 (M): N 120.834 120.834 118.306 2.528 RESID 185 (M): HA 5.000 5.000 5.013 -0.013 RESID 185 (M): C 172.762 172.762 173.347 -0.585 RESID 185 (M): CA 55.185 55.185 54.431 0.754 RESID 185 (M): CB 36.008 36.008 36.641 -0.633 RESID 185 (M): H 8.481 8.481 8.339 0.142 RESID 186 (L): N 124.482 124.482 122.814 1.668 RESID 186 (L): HA 4.770 4.770 5.419 -0.649 RESID 186 (L): C 174.660 174.660 174.596 0.064 RESID 186 (L): CA 53.267 53.267 53.174 0.093 RESID 186 (L): CB 45.792 45.792 45.942 -0.150 RESID 186 (L): H 8.988 8.988 8.265 0.723 RESID 187 (L): N 127.927 127.927 121.963 5.964 RESID 187 (L): HA 4.900 4.900 5.347 -0.447 RESID 187 (L): C 174.660 174.660 175.476 -0.816 RESID 187 (L): CA 53.952 53.952 52.766 1.186 RESID 187 (L): CB 42.857 42.857 44.051 -1.194 RESID 187 (L): H 8.913 8.913 8.566 0.347 RESID 188 (V): N 127.959 127.959 115.042 12.917 RESID 188 (V): HA 5.089 5.089 4.948 0.141 RESID 188 (V): C 174.814 174.814 175.049 -0.235 RESID 188 (V): CA 60.750 60.750 60.434 0.316 RESID 188 (V): CB 33.073 33.073 33.892 -0.819 RESID 188 (V): H 9.606 9.606 8.035 1.571 RESID 189 (Y): N 123.271 123.271 118.828 4.443 RESID 189 (Y): HA 5.052 5.052 4.980 0.072 RESID 189 (Y): C 172.609 172.609 175.322 -2.713 RESID 189 (Y): CA 55.825 55.825 57.075 -1.250 RESID 189 (Y): CB 38.943 38.943 41.437 -2.494 RESID 189 (Y): H 9.002 9.002 8.362 0.640 RESID 190 (D): N 120.068 120.068 123.271 -3.203 RESID 190 (D): HA 4.382 4.382 4.280 0.102 RESID 190 (D): C 176.790 176.790 175.441 1.349 RESID 190 (D): CA 55.733 55.733 55.117 0.616 RESID 190 (D): CB 38.617 38.617 40.277 -1.660 RESID 190 (D): H 9.198 9.198 8.550 0.648 RESID 191 (L): N 113.315 113.315 118.124 -4.809 RESID 191 (L): HA 3.521 3.521 4.198 -0.677 RESID 191 (L): C 178.121 178.121 177.354 0.767 RESID 191 (L): CA 58.199 58.199 57.381 0.818 RESID 191 (L): CB 41.878 41.878 41.359 0.519 RESID 191 (L): H 8.081 8.081 8.251 -0.170 RESID 192 (Y): N 110.419 110.419 120.764 -10.345 RESID 192 (Y): HA 4.270 4.270 4.350 -0.080 RESID 192 (Y): C 175.506 175.506 176.154 -0.648 RESID 192 (Y): CA 58.291 58.291 60.358 -2.067 RESID 192 (Y): CB 36.008 36.008 38.427 -2.419 RESID 192 (Y): H 7.736 7.736 7.923 -0.187 RESID 193 (L): N 118.193 118.193 116.772 1.421 RESID 193 (L): HA 4.224 4.224 4.017 0.207 RESID 193 (L): C 177.967 177.967 176.259 1.708 RESID 193 (L): CA 54.865 54.865 54.747 0.118 RESID 193 (L): CB 41.226 41.226 40.877 0.349 RESID 193 (L): H 7.306 7.306 7.619 -0.313 RESID 194 (S): N 113.458 113.458 115.387 -1.929 RESID 194 (S): HA 4.900 4.900 4.518 0.382 RESID 194 (S): CA 55.011 55.011 56.064 -1.053 RESID 194 (S): CB 64.197 64.197 64.608 -0.411 RESID 194 (S): H 7.501 7.501 7.221 0.280 RESID 195 (P): HA 4.195 4.195 4.517 -0.322 RESID 195 (P): C 175.762 175.762 177.349 -1.587 RESID 195 (P): CA 64.441 64.441 65.552 -1.111 RESID 195 (P): CB 31.769 31.769 32.017 -0.248 RESID 196 (K): N 115.802 115.802 115.737 0.065 RESID 196 (K): HA 4.045 4.045 4.184 -0.139 RESID 196 (K): C 177.513 177.513 178.517 -1.004 RESID 196 (K): CA 57.575 57.575 57.934 -0.359 RESID 196 (K): CB 32.095 32.095 32.316 -0.221 RESID 196 (K): H 7.687 7.687 7.875 -0.188 RESID 197 (L): N 117.646 117.646 118.832 -1.186 RESID 197 (L): HA 4.130 4.130 4.235 -0.105 RESID 197 (L): C 177.865 177.865 177.994 -0.129 RESID 197 (L): CA 55.596 55.596 57.734 -2.138 RESID 197 (L): CB 41.552 41.552 42.604 -1.052 RESID 197 (L): H 7.414 7.414 7.270 0.144 RESID 198 (W): N 119.794 119.794 119.989 -0.195 RESID 198 (W): HA 4.474 4.474 4.011 0.463 RESID 198 (W): C 177.813 177.813 177.055 0.758 RESID 198 (W): CA 59.204 59.204 59.131 0.073 RESID 198 (W): CB 28.834 28.834 29.840 -1.006 RESID 198 (W): H 7.758 7.758 8.444 -0.686 RESID 199 (A): N 120.459 120.459 120.629 -0.170 RESID 199 (A): HA 3.924 3.924 3.234 0.690 RESID 199 (A): C 177.201 177.201 177.418 -0.217 RESID 199 (A): CA 53.587 53.587 53.678 -0.091 RESID 199 (A): CB 18.072 18.072 17.349 0.723 RESID 199 (A): H 7.777 7.777 7.543 0.234 RESID 200 (L): N 117.255 117.255 117.297 -0.042 RESID 200 (L): HA 4.151 4.151 4.231 -0.080 RESID 200 (L): C 176.813 176.813 176.334 0.479 RESID 200 (L): CA 55.322 55.322 54.243 1.079 RESID 200 (L): CB 41.878 41.878 42.629 -0.751 RESID 200 (L): H 7.697 7.697 7.309 0.388 RESID 201 (A): N 121.005 121.005 120.846 0.159 RESID 201 (A): HA 4.052 4.052 4.092 -0.040 RESID 201 (A): C 178.326 178.326 176.506 1.820 RESID 201 (A): CA 52.491 52.491 52.920 -0.429 RESID 201 (A): CB 19.050 19.050 18.222 0.828 RESID 201 (A): H 7.540 7.540 7.335 0.205 RESID 202 (T): N 113.505 113.505 116.196 -2.691 RESID 202 (T): HA 4.387 4.387 4.749 -0.362 RESID 202 (T): CA 60.118 60.118 59.396 0.722 RESID 202 (T): CB 69.218 69.218 69.667 -0.449 RESID 202 (T): H 7.554 7.554 8.360 -0.806 RESID 206 (N): HA 4.760 4.760 4.779 -0.019 RESID 206 (N): CA 52.530 52.530 53.616 -1.086 RESID 206 (N): CB 41.380 41.380 39.484 1.896 RESID 207 (G): C 173.788 173.788 174.155 -0.367 RESID 207 (G): CA 45.097 45.097 45.124 -0.027 RESID 208 (R): N 120.021 120.021 121.192 -1.171 RESID 208 (R): C 176.737 176.737 177.862 -1.125 RESID 208 (R): CA 54.980 54.980 57.381 -2.401 RESID 208 (R): CB 33.065 33.065 30.855 2.210 RESID 208 (R): H 8.282 8.282 8.001 0.281 RESID 209 (V): N 120.068 120.068 119.389 0.679 RESID 209 (V): HA 3.751 3.751 3.685 0.066 RESID 209 (V): C 176.839 176.839 178.192 -1.353 RESID 209 (V): CA 65.005 65.005 66.667 -1.662 RESID 209 (V): CB 30.138 30.138 31.444 -1.306 RESID 209 (V): H 8.003 8.003 8.830 -0.827 RESID 210 (Q): N 121.364 121.364 118.172 3.192 RESID 210 (Q): HA 3.990 3.990 4.047 -0.057 RESID 210 (Q): C 177.608 177.608 178.248 -0.640 RESID 210 (Q): CA 59.707 59.707 58.595 1.112 RESID 210 (Q): CB 27.855 27.855 27.867 -0.012 RESID 210 (Q): H 8.416 8.416 8.514 -0.098 RESID 211 (E): N 119.489 119.489 120.783 -1.294 RESID 211 (E): C 177.788 177.788 178.745 -0.957 RESID 211 (E): CA 59.387 59.387 59.120 0.267 RESID 211 (E): CB 34.930 34.930 29.643 5.287 RESID 211 (E): H 8.258 8.258 8.382 -0.124 RESID 212 (K): N 118.864 118.864 119.592 -0.728 RESID 212 (K): HA 3.934 3.934 4.037 -0.103 RESID 212 (K): C 179.249 179.249 179.357 -0.108 RESID 212 (K): CA 59.296 59.296 59.957 -0.661 RESID 212 (K): CB 32.421 32.421 32.489 -0.068 RESID 212 (K): H 7.765 7.765 7.656 0.109 RESID 213 (V): N 121.662 121.662 119.591 2.071 RESID 213 (V): HA 3.505 3.505 3.807 -0.302 RESID 213 (V): C 177.634 177.634 177.291 0.343 RESID 213 (V): CA 66.905 66.905 66.025 0.880 RESID 213 (V): CB 31.443 31.443 32.150 -0.707 RESID 213 (V): H 8.085 8.085 8.013 0.072 RESID 214 (M): N 117.927 117.927 119.170 -1.243 RESID 214 (M): HA 3.676 3.676 4.015 -0.339 RESID 214 (M): C 176.813 176.813 178.444 -1.631 RESID 214 (M): CA 61.112 61.112 59.157 1.955 RESID 214 (M): CB 29.812 29.812 32.556 -2.744 RESID 214 (M): H 8.297 8.297 7.689 0.608 RESID 215 (E): N 117.912 117.912 119.529 -1.617 RESID 215 (E): HA 3.674 3.674 3.969 -0.295 RESID 215 (E): C 178.224 178.224 178.849 -0.625 RESID 215 (E): CA 59.707 59.707 59.956 -0.249 RESID 215 (E): CB 29.160 29.160 29.458 -0.298 RESID 215 (E): H 8.405 8.405 8.699 -0.294 RESID 216 (H): N 118.381 118.381 118.303 0.078 RESID 216 (H): HA 4.234 4.234 4.354 -0.120 RESID 216 (H): C 177.506 177.506 177.953 -0.447 RESID 216 (H): CA 60.031 60.031 59.487 0.544 RESID 216 (H): CB 30.464 30.464 30.043 0.421 RESID 216 (H): H 7.967 7.967 7.682 0.285 RESID 217 (L): N 117.209 117.209 121.011 -3.802 RESID 217 (L): HA 3.890 3.890 3.902 -0.012 RESID 217 (L): CA 57.895 57.895 57.763 0.133 RESID 217 (L): CB 41.552 41.552 41.507 0.045 RESID 217 (L): H 8.273 8.273 7.873 0.400 RESID 218 (L): N 122.302 122.302 119.269 3.033 RESID 218 (L): HA 4.009 4.009 3.779 0.230 RESID 218 (L): C 177.096 177.096 178.874 -1.778 RESID 218 (L): CA 60.750 60.750 58.553 2.196 RESID 218 (L): CB 39.269 39.269 41.351 -2.082 RESID 218 (L): H 9.017 9.017 7.413 1.604 RESID 219 (K): N 112.614 112.614 119.067 -6.453 RESID 219 (K): HA 3.858 3.858 3.952 -0.094 RESID 219 (K): C 179.121 179.121 179.312 -0.191 RESID 219 (K): CA 58.573 58.573 59.600 -1.027 RESID 219 (K): CB 32.095 32.095 32.140 -0.045 RESID 219 (K): H 7.581 7.581 7.581 0.000 RESID 220 (L): N 120.068 120.068 120.524 -0.456 RESID 220 (L): HA 3.812 3.812 4.131 -0.319 RESID 220 (L): C 178.711 178.711 179.161 -0.450 RESID 220 (L): CA 57.423 57.423 58.103 -0.680 RESID 220 (L): CB 42.531 42.531 42.358 0.173 RESID 220 (L): H 8.175 8.175 7.802 0.373 RESID 221 (F): N 112.614 112.614 117.842 -5.228 RESID 221 (F): HA 4.880 4.880 3.436 1.444 RESID 221 (F): C 177.788 177.788 177.606 0.182 RESID 221 (F): CA 61.077 61.077 58.547 2.530 RESID 221 (F): CB 38.291 38.291 38.569 -0.278 RESID 221 (F): H 8.298 8.298 8.526 -0.228 RESID 222 (G): N 109.176 109.176 106.757 2.419 RESID 222 (G): C 174.890 174.890 175.749 -0.859 RESID 222 (G): CA 46.118 46.118 46.853 -0.735 RESID 222 (G): H 8.115 8.115 8.530 -0.415 RESID 223 (T): N 111.083 111.083 115.623 -4.540 RESID 223 (T): HA 3.722 3.722 3.983 -0.261 RESID 223 (T): C 175.378 175.378 175.752 -0.374 RESID 223 (T): CA 63.863 63.863 64.809 -0.946 RESID 223 (T): CB 68.684 68.684 68.629 0.055 RESID 223 (T): H 6.838 6.838 7.791 -0.953 RESID 224 (F): N 118.193 118.193 117.766 0.427 RESID 224 (F): HA 4.208 4.208 4.830 -0.622 RESID 224 (F): C 175.198 175.198 174.863 0.335 RESID 224 (F): CA 60.026 60.026 55.921 4.105 RESID 224 (F): CB 39.269 39.269 39.263 0.006 RESID 224 (F): H 7.551 7.551 6.907 0.644 RESID 225 (G): N 104.176 104.176 107.563 -3.387 RESID 225 (G): C 170.167 170.167 173.520 -3.353 RESID 225 (G): CA 44.487 44.487 44.949 -0.462 RESID 225 (G): H 7.402 7.402 7.146 0.256 RESID 226 (V): N 116.708 116.708 122.853 -6.145 RESID 226 (V): HA 3.904 3.904 3.951 -0.047 RESID 226 (V): C 177.044 177.044 176.412 0.632 RESID 226 (V): CA 64.045 64.045 62.878 1.167 RESID 226 (V): CB 32.421 32.421 32.368 0.053 RESID 226 (V): H 8.049 8.049 8.321 -0.272 RESID 227 (I): N 131.052 131.052 125.158 5.894 RESID 227 (I): HA 4.026 4.026 4.418 -0.392 RESID 227 (I): C 166.403 166.403 175.642 -9.239 RESID 227 (I): CA 60.848 60.848 61.551 -0.703 RESID 227 (I): CB 39.596 39.596 38.230 1.366 RESID 227 (I): H 8.704 8.704 8.399 0.305 RESID 228 (S): N 122.302 122.302 122.316 -0.014 RESID 228 (S): HA 4.400 4.400 4.422 -0.022 RESID 228 (S): C 176.147 176.147 174.185 1.962 RESID 228 (S): CA 59.492 59.492 59.760 -0.268 RESID 228 (S): CB 64.649 64.649 63.768 0.881 RESID 228 (S): H 8.995 8.995 8.861 0.134 RESID 229 (S): N 112.301 112.301 113.627 -1.326 RESID 229 (S): HA 5.201 5.201 4.553 0.648 RESID 229 (S): C 171.891 171.891 172.024 -0.133 RESID 229 (S): CA 57.651 57.651 58.498 -0.847 RESID 229 (S): CB 65.159 65.159 64.736 0.423 RESID 229 (S): H 7.565 7.565 7.560 0.005 RESID 230 (V): N 120.457 120.457 125.063 -4.606 RESID 230 (V): HA 4.950 4.950 4.831 0.119 RESID 230 (V): C 172.891 172.891 174.664 -1.773 RESID 230 (V): CA 60.848 60.848 61.378 -0.530 RESID 230 (V): CB 35.030 35.030 33.648 1.381 RESID 230 (V): H 8.145 8.145 8.452 -0.307 RESID 231 (R): N 124.802 124.802 128.749 -3.947 RESID 231 (R): HA 5.161 5.161 4.588 0.573 RESID 231 (R): C 174.634 174.634 174.808 -0.174 RESID 231 (R): CA 54.317 54.317 54.462 -0.145 RESID 231 (R): CB 34.704 34.704 31.572 3.132 RESID 231 (R): H 8.307 8.307 9.183 -0.876 RESID 232 (I): N 124.177 124.177 123.323 0.854 RESID 232 (I): HA 4.720 4.720 4.234 0.486 RESID 232 (I): C 175.403 175.403 175.089 0.314 RESID 232 (I): CA 58.216 58.216 60.045 -1.829 RESID 232 (I): CB 37.965 37.965 38.612 -0.647 RESID 232 (I): H 8.624 8.624 8.440 0.184 RESID 233 (L): N 130.150 130.150 124.589 5.561 RESID 233 (L): HA 4.730 4.730 4.876 -0.146 RESID 233 (L): C 175.096 175.096 175.059 0.037 RESID 233 (L): CA 53.404 53.404 53.312 0.091 RESID 233 (L): CB 42.205 42.205 44.420 -2.215 RESID 233 (L): H 9.283 9.283 8.633 0.650 RESID 234 (K): N 123.239 123.239 122.700 0.539 RESID 234 (K): HA 4.639 4.639 4.791 -0.152 RESID 234 (K): CA 53.404 53.404 52.814 0.590 RESID 234 (K): CB 33.399 33.399 34.943 -1.544 RESID 234 (K): H 8.420 8.420 8.503 -0.083 RESID 235 (P): HA 3.893 3.893 4.440 -0.547 RESID 235 (P): C 177.019 177.019 177.674 -0.655 RESID 235 (P): CA 63.550 63.550 63.094 0.456 RESID 235 (P): CB 32.747 32.747 32.272 0.475 RESID 236 (G): N 110.426 110.426 108.699 1.727 RESID 236 (G): C 174.112 174.112 173.827 0.285 RESID 236 (G): CA 45.466 45.466 45.957 -0.491 RESID 236 (G): H 8.623 8.623 8.855 -0.232 RESID 237 (R): N 118.583 118.583 119.875 -1.292 RESID 237 (R): HA 4.113 4.113 4.546 -0.433 RESID 237 (R): C 176.096 176.096 175.110 0.986 RESID 237 (R): CA 56.820 56.820 55.760 1.060 RESID 237 (R): CB 31.116 31.116 31.779 -0.663 RESID 237 (R): H 7.355 7.355 8.004 -0.649 RESID 238 (E): N 122.334 122.334 121.849 0.485 RESID 238 (E): HA 4.059 4.059 4.562 -0.503 RESID 238 (E): C 176.455 176.455 174.830 1.625 RESID 238 (E): CA 57.012 57.012 55.899 1.113 RESID 238 (E): CB 29.812 29.812 31.337 -1.525 RESID 238 (E): H 8.593 8.593 8.339 0.254 RESID 239 (L): N 126.357 126.357 126.274 0.083 RESID 239 (L): HA 4.650 4.650 4.695 -0.045 RESID 239 (L): CA 52.125 52.125 52.043 0.082 RESID 239 (L): CB 43.183 43.183 43.197 -0.014 RESID 239 (L): H 8.577 8.577 8.317 0.260 RESID 240 (P): HA 4.261 4.261 4.546 -0.285 RESID 240 (P): CA 65.000 65.000 61.965 3.035 RESID 240 (P): CB 34.052 34.052 31.600 2.452 RESID 241 (P): C 178.352 178.352 178.246 0.106 RESID 241 (P): CA 65.470 65.470 65.764 -0.294 RESID 241 (P): CB 31.830 31.830 31.651 0.179 RESID 242 (D): N 115.107 115.107 117.319 -2.212 RESID 242 (D): HA 4.286 4.286 4.470 -0.184 RESID 242 (D): CA 56.555 56.555 57.196 -0.641 RESID 242 (D): CB 39.269 39.269 40.285 -1.016 RESID 242 (D): H 8.947 8.947 8.777 0.170 RESID 243 (I): N 117.646 117.646 113.929 3.717 RESID 243 (I): HA 4.036 4.036 4.467 -0.431 RESID 243 (I): C 177.737 177.737 177.927 -0.190 RESID 243 (I): CA 60.437 60.437 60.806 -0.368 RESID 243 (I): CB 36.660 36.660 37.350 -0.690 RESID 243 (I): H 7.340 7.340 8.035 -0.695 RESID 244 (R): N 122.334 122.334 122.304 0.030 RESID 244 (R): HA 3.808 3.808 3.968 -0.160 RESID 244 (R): C 178.608 178.608 177.720 0.888 RESID 244 (R): CA 59.752 59.752 60.536 -0.784 RESID 244 (R): CB 29.486 29.486 30.363 -0.877 RESID 244 (R): H 8.208 8.208 8.648 -0.440 RESID 245 (R): N 115.739 115.739 116.298 -0.559 RESID 245 (R): CA 58.885 58.885 58.684 0.201 RESID 245 (R): H 7.732 7.732 7.548 0.184 RESID 246 (I): N 113.896 113.896 119.023 -5.127 RESID 246 (I): HA 4.330 4.330 4.050 0.280 RESID 246 (I): C 177.557 177.557 177.098 0.459 RESID 246 (I): CA 62.858 62.858 63.728 -0.870 RESID 246 (I): CB 38.617 38.617 38.575 0.042 RESID 246 (I): H 7.475 7.475 7.854 -0.379 RESID 247 (S): N 116.318 116.318 116.576 -0.258 RESID 247 (S): HA 4.166 4.166 4.598 -0.432 RESID 247 (S): C 175.173 175.173 177.107 -1.934 RESID 247 (S): CA 61.305 61.305 61.981 -0.676 RESID 247 (S): CB 62.915 62.915 63.151 -0.236 RESID 247 (S): H 7.880 7.880 8.244 -0.364 RESID 248 (S): N 115.771 115.771 119.617 -3.846 RESID 248 (S): HA 4.115 4.115 4.304 -0.189 RESID 248 (S): C 174.839 174.839 175.481 -0.642 RESID 248 (S): CA 60.666 60.666 61.169 -0.503 RESID 248 (S): CB 62.702 62.702 63.206 -0.504 RESID 248 (S): H 7.752 7.752 8.475 -0.723 RESID 249 (R): N 119.130 119.130 117.740 1.390 RESID 249 (R): HA 4.350 4.350 4.374 -0.024 RESID 249 (R): C 175.275 175.275 176.434 -1.159 RESID 249 (R): CA 56.464 56.464 55.050 1.414 RESID 249 (R): CB 30.764 30.764 29.914 0.850 RESID 249 (R): H 7.372 7.372 7.879 -0.507 RESID 250 (Y): N 119.130 119.130 123.482 -4.352 RESID 250 (Y): HA 4.620 4.620 4.495 0.125 RESID 250 (Y): CA 56.647 56.647 55.944 0.703 RESID 250 (Y): CB 37.965 37.965 36.732 1.233 RESID 250 (Y): H 7.530 7.530 7.580 -0.050 RESID 251 (S): HA 4.100 4.100 4.436 -0.336 RESID 251 (S): C 175.583 175.583 174.299 1.284 RESID 251 (S): CA 60.670 60.670 60.234 0.436 RESID 251 (S): CB 62.700 62.700 62.829 -0.129 RESID 252 (Q): N 121.396 121.396 123.247 -1.851 RESID 252 (Q): HA 4.140 4.140 4.305 -0.165 RESID 252 (Q): C 177.480 177.480 175.599 1.881 RESID 252 (Q): CA 59.204 59.204 56.897 2.307 RESID 252 (Q): CB 26.877 26.877 29.923 -3.046 RESID 252 (Q): H 9.316 9.316 8.710 0.606 RESID 253 (V): N 117.255 117.255 117.264 -0.009 RESID 253 (V): HA 3.768 3.768 4.184 -0.416 RESID 253 (V): C 176.352 176.352 176.243 0.109 RESID 253 (V): CA 64.639 64.639 62.143 2.496 RESID 253 (V): CB 30.464 30.464 31.981 -1.517 RESID 253 (V): H 7.540 7.540 7.342 0.198 RESID 254 (G): N 113.552 113.552 108.182 5.370 RESID 254 (G): C 174.705 174.705 174.605 0.100 RESID 254 (G): CA 44.813 44.813 46.393 -1.580 RESID 254 (G): H 8.972 8.972 8.327 0.645 RESID 255 (T): N 108.544 108.544 111.664 -3.120 RESID 255 (T): HA 4.470 4.470 4.422 0.048 RESID 255 (T): C 177.022 177.022 172.664 4.358 RESID 255 (T): CA 61.930 61.930 61.849 0.082 RESID 255 (T): CB 70.834 70.834 70.052 0.782 RESID 255 (T): H 7.520 7.520 7.562 -0.042 RESID 256 (Q): N 119.130 119.130 121.515 -2.385 RESID 256 (Q): HA 4.800 4.800 4.465 0.335 RESID 256 (Q): C 174.198 174.198 174.101 0.097 RESID 256 (Q): CA 54.135 54.135 55.566 -1.431 RESID 256 (Q): CB 32.473 32.473 29.690 2.783 RESID 256 (Q): H 8.101 8.101 8.673 -0.572 RESID 257 (E): N 123.271 123.271 123.373 -0.102 RESID 257 (E): HA 4.770 4.770 4.632 0.138 RESID 257 (E): C 175.326 175.326 174.753 0.573 RESID 257 (E): CA 57.743 57.743 56.222 1.521 RESID 257 (E): CB 29.486 29.486 33.266 -3.780 RESID 257 (E): H 9.027 9.027 8.541 0.486 RESID 258 (C): N 121.396 121.396 121.677 -0.281 RESID 258 (C): HA 5.250 5.250 5.006 0.244 RESID 258 (C): C 172.121 172.121 172.936 -0.815 RESID 258 (C): CA 57.103 57.103 56.998 0.104 RESID 258 (C): CB 31.443 31.443 32.645 -1.202 RESID 258 (C): H 8.492 8.492 8.576 -0.084 RESID 259 (A): N 121.396 121.396 122.149 -0.753 RESID 259 (A): HA 5.613 5.613 4.950 0.663 RESID 259 (A): C 175.788 175.788 175.115 0.673 RESID 259 (A): CA 50.116 50.116 50.141 -0.025 RESID 259 (A): CB 23.616 23.616 22.328 1.288 RESID 259 (A): H 9.405 9.405 8.088 1.317 RESID 260 (I): N 118.552 118.552 119.463 -0.911 RESID 260 (I): HA 5.087 5.087 4.652 0.435 RESID 260 (I): C 176.096 176.096 174.781 1.315 RESID 260 (I): CA 59.478 59.478 60.487 -1.009 RESID 260 (I): CB 39.922 39.922 40.510 -0.588 RESID 260 (I): H 8.916 8.916 8.508 0.408 RESID 261 (V): N 130.115 130.115 123.724 6.391 RESID 261 (V): HA 4.241 4.241 5.243 -1.002 RESID 261 (V): C 172.916 172.916 174.746 -1.830 RESID 261 (V): CA 61.259 61.259 59.362 1.897 RESID 261 (V): CB 33.399 33.399 34.590 -1.191 RESID 261 (V): H 8.961 8.961 9.263 -0.302 RESID 262 (E): N 127.615 127.615 123.563 4.052 RESID 262 (E): HA 5.036 5.036 4.649 0.387 RESID 262 (E): C 175.173 175.173 175.234 -0.061 RESID 262 (E): CA 54.089 54.089 55.029 -0.940 RESID 262 (E): CB 33.073 33.073 32.010 1.063 RESID 262 (E): H 8.582 8.582 8.315 0.267 RESID 263 (F): N 126.365 126.365 122.569 3.796 RESID 263 (F): HA 4.750 4.750 4.838 -0.088 RESID 263 (F): C 175.608 175.608 176.793 -1.185 RESID 263 (F): CA 58.154 58.154 57.495 0.659 RESID 263 (F): CB 40.900 40.900 40.212 0.688 RESID 263 (F): H 8.881 8.881 8.505 0.376 RESID 264 (E): N 119.130 119.130 119.020 0.110 RESID 264 (E): HA 4.036 4.036 4.138 -0.102 RESID 264 (E): C 177.096 177.096 176.315 0.781 RESID 264 (E): CA 59.798 59.798 58.645 1.153 RESID 264 (E): CB 30.464 30.464 30.287 0.177 RESID 264 (E): H 8.202 8.202 9.067 -0.865 RESID 265 (E): N 115.771 115.771 115.431 0.340 RESID 265 (E): HA 4.830 4.830 4.456 0.374 RESID 265 (E): C 176.762 176.762 175.283 1.479 RESID 265 (E): CA 53.861 53.861 55.748 -1.887 RESID 265 (E): CB 31.769 31.769 32.003 -0.234 RESID 265 (E): H 8.793 8.793 7.824 0.969 RESID 266 (V): N 123.818 123.818 125.942 -2.124 RESID 266 (V): HA 3.572 3.572 3.818 -0.246 RESID 266 (V): C 177.096 177.096 177.123 -0.027 RESID 266 (V): CA 65.690 65.690 65.393 0.297 RESID 266 (V): CB 31.443 31.443 32.015 -0.572 RESID 266 (V): H 8.857 8.857 8.808 0.049 RESID 267 (E): N 117.919 117.919 119.230 -1.311 RESID 267 (E): HA 3.794 3.794 4.064 -0.270 RESID 267 (E): C 178.326 178.326 178.237 0.089 RESID 267 (E): CA 60.346 60.346 59.384 0.962 RESID 267 (E): CB 28.834 28.834 28.609 0.225 RESID 267 (E): H 8.935 8.935 8.779 0.156 RESID 268 (A): N 120.068 120.068 123.395 -3.327 RESID 268 (A): HA 3.861 3.861 3.859 0.002 RESID 268 (A): C 177.249 177.249 179.442 -2.193 RESID 268 (A): CA 54.683 54.683 54.889 -0.206 RESID 268 (A): CB 20.355 20.355 18.058 2.297 RESID 268 (A): H 6.609 6.609 7.579 -0.970 RESID 269 (A): N 119.794 119.794 119.949 -0.155 RESID 269 (A): HA 2.975 2.975 3.346 -0.371 RESID 269 (A): C 179.249 179.249 179.220 0.029 RESID 269 (A): CA 54.683 54.683 54.544 0.139 RESID 269 (A): CB 17.746 17.746 18.501 -0.755 RESID 269 (A): H 6.555 6.555 7.314 -0.759 RESID 270 (I): N 116.982 116.982 119.400 -2.418 RESID 270 (I): HA 3.534 3.534 3.493 0.041 RESID 270 (I): C 178.660 178.660 178.097 0.563 RESID 270 (I): CA 65.507 65.507 65.697 -0.190 RESID 270 (I): CB 37.965 37.965 37.588 0.377 RESID 270 (I): H 8.000 8.000 7.749 0.251 RESID 271 (K): N 119.794 119.794 119.161 0.633 RESID 271 (K): HA 3.945 3.945 3.980 -0.035 RESID 271 (K): C 179.377 179.377 178.565 0.812 RESID 271 (K): CA 59.204 59.204 59.397 -0.193 RESID 271 (K): CB 32.095 32.095 32.294 -0.199 RESID 271 (K): H 7.625 7.625 7.524 0.101 RESID 272 (A): N 123.818 123.818 121.293 2.525 RESID 272 (A): HA 2.546 2.546 3.830 -1.284 RESID 272 (A): C 175.121 175.121 178.862 -3.741 RESID 272 (A): CA 54.691 54.691 54.478 0.213 RESID 272 (A): CB 20.028 20.028 17.139 2.889 RESID 272 (A): H 8.074 8.074 7.013 1.061 RESID 273 (H): N 118.193 118.193 119.145 -0.952 RESID 273 (H): HA 3.809 3.809 4.157 -0.348 RESID 273 (H): C 176.839 176.839 177.129 -0.290 RESID 273 (H): CA 60.620 60.620 60.116 0.504 RESID 273 (H): CB 30.464 30.464 30.216 0.248 RESID 273 (H): H 8.235 8.235 8.617 -0.382 RESID 274 (E): N 117.919 117.919 119.347 -1.428 RESID 274 (E): HA 3.688 3.688 3.854 -0.166 RESID 274 (E): C 179.454 179.454 178.879 0.575 RESID 274 (E): CA 59.570 59.570 60.108 -0.538 RESID 274 (E): CB 29.160 29.160 29.619 -0.459 RESID 274 (E): H 8.402 8.402 7.960 0.442 RESID 275 (F): N 120.459 120.459 117.682 2.777 RESID 275 (F): HA 4.306 4.306 4.212 0.094 RESID 275 (F): C 177.249 177.249 177.218 0.031 RESID 275 (F): CA 60.620 60.620 61.099 -0.479 RESID 275 (F): CB 39.596 39.596 38.625 0.971 RESID 275 (F): H 7.875 7.875 7.665 0.210 RESID 276 (M): N 117.646 117.646 119.237 -1.591 RESID 276 (M): HA 4.149 4.149 3.503 0.646 RESID 276 (M): C 175.429 175.429 178.176 -2.747 RESID 276 (M): CA 55.870 55.870 57.466 -1.596 RESID 276 (M): CB 30.138 30.138 32.261 -2.123 RESID 276 (M): H 7.911 7.911 7.057 0.854 RESID 277 (I): N 121.052 121.052 117.081 3.971 RESID 277 (I): HA 3.729 3.729 3.810 -0.081 RESID 277 (I): C 178.513 178.513 178.478 0.035 RESID 277 (I): CA 64.548 64.548 64.430 0.118 RESID 277 (I): CB 37.313 37.313 37.212 0.101 RESID 277 (I): H 8.040 8.040 8.479 -0.439 RESID 278 (T): N 114.489 114.489 114.262 0.227 RESID 278 (T): HA 3.995 3.995 3.894 0.101 RESID 278 (T): C 175.198 175.198 175.911 -0.713 RESID 278 (T): CA 65.324 65.324 66.088 -0.764 RESID 278 (T): CB 69.110 69.110 68.677 0.433 RESID 278 (T): H 7.565 7.565 7.974 -0.409 RESID 279 (E): N 121.005 121.005 119.022 1.983 RESID 279 (E): HA 4.134 4.134 4.200 -0.066 RESID 279 (E): C 173.814 173.814 177.373 -3.559 RESID 279 (E): CA 57.651 57.651 58.502 -0.851 RESID 279 (E): CB 29.486 29.486 30.311 -0.824 RESID 279 (E): H 7.920 7.920 7.493 0.427 RESID 280 (S): N 112.567 112.567 113.426 -0.859 RESID 280 (S): HA 4.212 4.212 4.197 0.015 RESID 280 (S): C 177.813 177.813 175.917 1.896 RESID 280 (S): CA 56.480 56.480 60.579 -4.099 RESID 280 (S): CB 65.295 65.295 63.200 2.095 RESID 280 (S): H 7.565 7.565 8.104 -0.539 RESID 281 (Q): N 120.732 120.732 122.210 -1.478 RESID 281 (Q): HA 4.212 4.212 4.104 0.108 RESID 281 (Q): C 176.660 176.660 177.077 -0.417 RESID 281 (Q): CA 56.555 56.555 57.578 -1.022 RESID 281 (Q): CB 27.855 27.855 28.932 -1.077 RESID 281 (Q): H 7.522 7.522 7.595 -0.073 RESID 282 (G): N 111.364 111.364 110.420 0.944 RESID 282 (G): C 173.608 173.608 174.155 -0.547 RESID 282 (G): CA 45.466 45.466 45.395 0.071 RESID 282 (G): H 8.518 8.518 8.649 -0.131 RESID 283 (K): N 118.583 118.583 120.066 -1.483 RESID 283 (K): C 175.480 175.480 174.923 0.557 RESID 283 (K): CA 55.596 55.596 55.010 0.586 RESID 283 (K): CB 33.755 33.755 34.125 -0.370 RESID 283 (K): H 7.599 7.599 7.168 0.431 RESID 284 (E): N 120.068 120.068 120.289 -0.221 RESID 284 (E): HA 4.323 4.323 4.447 -0.124 RESID 284 (E): CA 56.327 56.327 55.428 0.899 RESID 284 (E): CB 29.486 29.486 29.050 0.436 RESID 284 (E): H 8.374 8.374 8.538 -0.164 RESID 285 (N): N 120.068 120.068 118.179 1.889 RESID 285 (N): HA 4.660 4.660 5.011 -0.351 RESID 285 (N): C 174.596 174.596 174.574 0.022 RESID 285 (N): CA 51.440 51.440 51.183 0.257 RESID 285 (N): CB 41.226 41.226 41.039 0.187 RESID 285 (N): H 7.949 7.949 7.795 0.154 RESID 286 (M): N 119.130 119.130 121.353 -2.223 RESID 286 (M): HA 4.398 4.398 4.337 0.061 RESID 286 (M): C 173.429 173.429 175.249 -1.820 RESID 286 (M): CA 56.236 56.236 56.731 -0.495 RESID 286 (M): CB 33.725 33.725 31.882 1.843 RESID 286 (M): H 8.199 8.199 8.426 -0.227 RESID 287 (K): N 119.130 119.130 124.216 -5.086 RESID 287 (K): HA 4.444 4.444 4.611 -0.167 RESID 287 (K): C 174.070 174.070 173.884 0.186 RESID 287 (K): CA 54.500 54.500 53.831 0.669 RESID 287 (K): CB 36.660 36.660 37.036 -0.376 RESID 287 (K): H 7.693 7.693 8.625 -0.932 RESID 288 (A): N 117.646 117.646 122.130 -4.484 RESID 288 (A): HA 5.800 5.800 5.598 0.202 RESID 288 (A): C 176.147 176.147 175.316 0.831 RESID 288 (A): CA 50.527 50.527 50.570 -0.043 RESID 288 (A): CB 24.268 24.268 22.643 1.625 RESID 288 (A): H 8.194 8.194 8.411 -0.217 RESID 289 (V): N 116.982 116.982 119.555 -2.573 RESID 289 (V): HA 4.600 4.600 4.843 -0.243 RESID 289 (V): C 173.634 173.634 173.998 -0.364 RESID 289 (V): CA 59.935 59.935 60.289 -0.354 RESID 289 (V): CB 35.682 35.682 35.874 -0.192 RESID 289 (V): H 9.084 9.084 8.490 0.594 RESID 290 (L): N 127.295 127.295 128.825 -1.530 RESID 290 (L): HA 4.400 4.400 4.391 0.009 RESID 290 (L): C 176.403 176.403 176.133 0.270 RESID 290 (L): CA 54.363 54.363 54.465 -0.102 RESID 290 (L): CB 41.552 41.552 42.266 -0.714 RESID 290 (L): H 7.734 7.734 8.276 -0.542 RESID 291 (I): N 126.084 126.084 125.458 0.626 RESID 291 (I): HA 3.810 3.810 4.435 -0.625 RESID 291 (I): C 176.711 176.711 174.549 2.162 RESID 291 (I): CA 62.219 62.219 59.861 2.358 RESID 291 (I): CB 37.639 37.639 41.257 -3.618 RESID 291 (I): H 8.189 8.189 9.039 -0.850 RESID 292 (G): N 115.427 115.427 114.363 1.064 RESID 292 (G): C 173.751 173.751 173.712 0.039 RESID 292 (G): CA 45.199 45.199 45.082 0.117 RESID 292 (G): H 8.358 8.358 8.556 -0.198 RESID 293 (M): N 119.521 119.521 120.648 -1.127 RESID 293 (M): C 175.814 175.814 174.853 0.961 RESID 293 (M): CA 55.231 55.231 55.673 -0.442 RESID 293 (M): CB 33.114 33.114 35.485 -2.371 RESID 293 (M): H 8.286 8.286 8.168 0.118 RESID 294 (K): CA 54.135 54.135 54.770 -0.635 RESID 294 (K): CB 32.313 32.313 32.099 0.214 RESID 294 (K): H 8.297 8.297 7.903 0.394 N HA C CA CB H RESID 182 (P): ----- -0.170 -0.950 -0.520 -0.406 ----- RESID 183 (S): 3.829 -0.102 -0.468 -0.589 -0.785 0.181 RESID 184 (K): -4.602 -0.569 2.757 0.026 0.435 -0.471 RESID 185 (M): 2.528 -0.013 -0.585 0.754 -0.633 0.142 RESID 186 (L): 1.668 -0.649 0.064 0.093 -0.150 0.723 RESID 187 (L): 5.964 -0.447 -0.816 1.186 -1.194 0.347 RESID 188 (V): 12.917 0.141 -0.235 0.316 -0.819 1.571 RESID 189 (Y): 4.443 0.072 -2.713 -1.250 -2.494 0.640 RESID 190 (D): -3.203 0.102 1.349 0.616 -1.660 0.648 RESID 191 (L): -4.809 -0.677 0.767 0.818 0.519 -0.170 RESID 192 (Y): -10.345 -0.080 -0.648 -2.067 -2.419 -0.187 RESID 193 (L): 1.421 0.207 1.708 0.118 0.349 -0.313 RESID 194 (S): -1.929 0.382 ----- -1.053 -0.411 0.280 RESID 195 (P): ----- -0.322 -1.587 -1.111 -0.248 ----- RESID 196 (K): 0.065 -0.139 -1.004 -0.359 -0.221 -0.188 RESID 197 (L): -1.186 -0.105 -0.129 -2.138 -1.052 0.144 RESID 198 (W): -0.195 0.463 0.758 0.073 -1.006 -0.686 RESID 199 (A): -0.170 0.690 -0.217 -0.091 0.723 0.234 RESID 200 (L): -0.042 -0.080 0.479 1.079 -0.751 0.388 RESID 201 (A): 0.159 -0.040 1.820 -0.429 0.828 0.205 RESID 202 (T): -2.691 -0.362 ----- 0.722 -0.449 -0.806 RESID 206 (N): ----- -0.019 ----- -1.086 1.896 ----- RESID 207 (G): ----- ----- -0.367 -0.027 ----- ----- RESID 208 (R): -1.171 ----- -1.125 -2.401 2.210 0.281 RESID 209 (V): 0.679 0.066 -1.353 -1.662 -1.306 -0.827 RESID 210 (Q): 3.192 -0.057 -0.640 1.112 -0.012 -0.098 RESID 211 (E): -1.294 ----- -0.957 0.267 5.287 -0.124 RESID 212 (K): -0.728 -0.103 -0.108 -0.661 -0.068 0.109 RESID 213 (V): 2.071 -0.302 0.343 0.880 -0.707 0.072 RESID 214 (M): -1.243 -0.339 -1.631 1.955 -2.744 0.608 RESID 215 (E): -1.617 -0.295 -0.625 -0.249 -0.298 -0.294 RESID 216 (H): 0.078 -0.120 -0.447 0.544 0.421 0.285 RESID 217 (L): -3.802 -0.012 ----- 0.133 0.045 0.400 RESID 218 (L): 3.033 0.230 -1.778 2.196 -2.082 1.604 RESID 219 (K): -6.453 -0.094 -0.191 -1.027 -0.045 0.000 RESID 220 (L): -0.456 -0.319 -0.450 -0.680 0.173 0.373 RESID 221 (F): -5.228 1.444 0.182 2.530 -0.278 -0.228 RESID 222 (G): 2.419 ----- -0.859 -0.735 ----- -0.415 RESID 223 (T): -4.540 -0.261 -0.374 -0.946 0.055 -0.953 RESID 224 (F): 0.427 -0.622 0.335 4.105 0.006 0.644 RESID 225 (G): -3.387 ----- -3.353 -0.462 ----- 0.256 RESID 226 (V): -6.145 -0.047 0.632 1.167 0.053 -0.272 RESID 227 (I): 5.894 -0.392 -9.239 -0.703 1.366 0.305 RESID 228 (S): -0.014 -0.022 1.962 -0.268 0.881 0.134 RESID 229 (S): -1.326 0.648 -0.133 -0.847 0.423 0.005 RESID 230 (V): -4.606 0.119 -1.773 -0.530 1.381 -0.307 RESID 231 (R): -3.947 0.573 -0.174 -0.145 3.132 -0.876 RESID 232 (I): 0.854 0.486 0.314 -1.829 -0.647 0.184 RESID 233 (L): 5.561 -0.146 0.037 0.091 -2.215 0.650 RESID 234 (K): 0.539 -0.152 ----- 0.590 -1.544 -0.083 RESID 235 (P): ----- -0.547 -0.655 0.456 0.475 ----- RESID 236 (G): 1.727 ----- 0.285 -0.491 ----- -0.232 RESID 237 (R): -1.292 -0.433 0.986 1.060 -0.663 -0.649 RESID 238 (E): 0.485 -0.503 1.625 1.113 -1.525 0.254 RESID 239 (L): 0.083 -0.045 ----- 0.082 -0.014 0.260 RESID 240 (P): ----- -0.285 ----- 3.035 2.452 ----- RESID 241 (P): ----- ----- 0.106 -0.294 0.179 ----- RESID 242 (D): -2.212 -0.184 ----- -0.641 -1.016 0.170 RESID 243 (I): 3.717 -0.431 -0.190 -0.368 -0.690 -0.695 RESID 244 (R): 0.030 -0.160 0.888 -0.784 -0.877 -0.440 RESID 245 (R): -0.559 ----- ----- 0.201 ----- 0.184 RESID 246 (I): -5.127 0.280 0.459 -0.870 0.042 -0.379 RESID 247 (S): -0.258 -0.432 -1.934 -0.676 -0.236 -0.364 RESID 248 (S): -3.846 -0.189 -0.642 -0.503 -0.504 -0.723 RESID 249 (R): 1.390 -0.024 -1.159 1.414 0.850 -0.507 RESID 250 (Y): -4.352 0.125 ----- 0.703 1.233 -0.050 RESID 251 (S): ----- -0.336 1.284 0.436 -0.129 ----- RESID 252 (Q): -1.851 -0.165 1.881 2.307 -3.046 0.606 RESID 253 (V): -0.009 -0.416 0.109 2.496 -1.517 0.198 RESID 254 (G): 5.370 ----- 0.100 -1.580 ----- 0.645 RESID 255 (T): -3.120 0.048 4.358 0.082 0.782 -0.042 RESID 256 (Q): -2.385 0.335 0.097 -1.431 2.783 -0.572 RESID 257 (E): -0.102 0.138 0.573 1.521 -3.780 0.486 RESID 258 (C): -0.281 0.244 -0.815 0.104 -1.202 -0.084 RESID 259 (A): -0.753 0.663 0.673 -0.025 1.288 1.317 RESID 260 (I): -0.911 0.435 1.315 -1.009 -0.588 0.408 RESID 261 (V): 6.391 -1.002 -1.830 1.897 -1.191 -0.302 RESID 262 (E): 4.052 0.387 -0.061 -0.940 1.063 0.267 RESID 263 (F): 3.796 -0.088 -1.185 0.659 0.688 0.376 RESID 264 (E): 0.110 -0.102 0.781 1.153 0.177 -0.865 RESID 265 (E): 0.340 0.374 1.479 -1.887 -0.234 0.969 RESID 266 (V): -2.124 -0.246 -0.027 0.297 -0.572 0.049 RESID 267 (E): -1.311 -0.270 0.089 0.962 0.225 0.156 RESID 268 (A): -3.327 0.002 -2.193 -0.206 2.297 -0.970 RESID 269 (A): -0.155 -0.371 0.029 0.139 -0.755 -0.759 RESID 270 (I): -2.418 0.041 0.563 -0.190 0.377 0.251 RESID 271 (K): 0.633 -0.035 0.812 -0.193 -0.199 0.101 RESID 272 (A): 2.525 -1.284 -3.741 0.213 2.889 1.061 RESID 273 (H): -0.952 -0.348 -0.290 0.504 0.248 -0.382 RESID 274 (E): -1.428 -0.166 0.575 -0.538 -0.459 0.442 RESID 275 (F): 2.777 0.094 0.031 -0.479 0.971 0.210 RESID 276 (M): -1.591 0.646 -2.747 -1.596 -2.123 0.854 RESID 277 (I): 3.971 -0.081 0.035 0.118 0.101 -0.439 RESID 278 (T): 0.227 0.101 -0.713 -0.764 0.433 -0.409 RESID 279 (E): 1.983 -0.066 -3.559 -0.851 -0.824 0.427 RESID 280 (S): -0.859 0.015 1.896 -4.099 2.095 -0.539 RESID 281 (Q): -1.478 0.108 -0.417 -1.022 -1.077 -0.073 RESID 282 (G): 0.944 ----- -0.547 0.071 ----- -0.131 RESID 283 (K): -1.483 ----- 0.557 0.586 -0.370 0.431 RESID 284 (E): -0.221 -0.124 ----- 0.899 0.436 -0.164 RESID 285 (N): 1.889 -0.351 0.022 0.257 0.187 0.154 RESID 286 (M): -2.223 0.061 -1.820 -0.495 1.843 -0.227 RESID 287 (K): -5.086 -0.167 0.186 0.669 -0.376 -0.932 RESID 288 (A): -4.484 0.202 0.831 -0.043 1.625 -0.217 RESID 289 (V): -2.573 -0.243 -0.364 -0.354 -0.192 0.594 RESID 290 (L): -1.530 0.009 0.270 -0.102 -0.714 -0.542 RESID 291 (I): 0.626 -0.625 2.162 2.358 -3.618 -0.850 RESID 292 (G): 1.064 ----- 0.039 0.117 ----- -0.198 RESID 293 (M): -1.127 ----- 0.961 -0.442 -2.371 0.118 RESID 294 (K): ----- ----- ----- -0.635 0.214 0.394 DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 102 Average Difference: 0.335 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 109 Average Difference: 0.032 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.590 ppm Count: 98 Average Difference: 0.207 +/- 1.585 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 111 Average Difference: -0.002 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 103 Average Difference: 0.109 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 103 Average Difference: -0.024 +/- 0.528 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 124.032 -0.214 RESID 181 (L): HA 4.556 4.556 4.556 0.000 RESID 181 (L): CA 54.450 54.450 53.782 0.668 RESID 181 (L): CB 41.878 41.878 42.498 -0.620 RESID 181 (L): H 8.061 8.061 7.976 0.085 RESID 182 (P): HA 4.314 4.314 4.502 -0.188 RESID 182 (P): C 175.737 175.737 176.263 -0.526 RESID 182 (P): CA 63.022 63.022 63.651 -0.629 RESID 182 (P): CB 32.040 32.040 32.551 -0.511 RESID 183 (S): N 115.771 115.771 113.540 2.231 RESID 183 (S): HA 4.518 4.518 4.569 -0.051 RESID 183 (S): C 171.762 171.762 172.603 -0.841 RESID 183 (S): CA 57.560 57.560 58.544 -0.984 RESID 183 (S): CB 65.372 65.372 65.239 0.133 RESID 183 (S): H 7.681 7.681 7.703 -0.022 RESID 184 (K): N 115.030 115.030 121.804 -6.774 RESID 184 (K): HA 4.245 4.245 4.616 -0.371 RESID 184 (K): C 177.540 177.540 174.980 2.560 RESID 184 (K): CA 56.158 56.158 56.857 -0.699 RESID 184 (K): CB 32.747 32.747 32.989 -0.241 RESID 184 (K): H 7.898 7.898 8.553 -0.655 RESID 185 (M): N 120.834 120.834 118.318 2.516 RESID 185 (M): HA 5.000 5.000 4.912 0.088 RESID 185 (M): C 172.762 172.762 173.429 -0.667 RESID 185 (M): CA 55.185 55.185 54.257 0.928 RESID 185 (M): CB 36.008 36.008 36.074 -0.066 RESID 185 (M): H 8.481 8.481 8.072 0.409 RESID 186 (L): N 124.482 124.482 122.720 1.762 RESID 186 (L): HA 4.770 4.770 5.441 -0.670 RESID 186 (L): C 174.660 174.660 174.652 0.008 RESID 186 (L): CA 53.267 53.267 53.505 -0.238 RESID 186 (L): CB 45.792 45.792 46.130 -0.338 RESID 186 (L): H 8.988 8.988 8.362 0.626 RESID 187 (L): N 127.927 127.927 121.983 5.944 RESID 187 (L): HA 4.900 4.900 5.696 -0.796 RESID 187 (L): C 174.660 174.660 176.075 -1.415 RESID 187 (L): CA 53.952 53.952 52.885 1.067 RESID 187 (L): CB 42.857 42.857 44.048 -1.191 RESID 187 (L): H 8.913 8.913 8.536 0.377 RESID 188 (V): N 127.959 127.959 118.556 9.403 RESID 188 (V): HA 5.089 5.089 4.832 0.257 RESID 188 (V): C 174.814 174.814 176.303 -1.489 RESID 188 (V): CA 60.750 60.750 62.663 -1.913 RESID 188 (V): CB 33.073 33.073 33.049 0.024 RESID 188 (V): H 9.606 9.606 8.970 0.636 RESID 189 (Y): N 123.271 123.271 121.652 1.619 RESID 189 (Y): HA 5.052 5.052 4.937 0.115 RESID 189 (Y): C 172.609 172.609 176.237 -3.628 RESID 189 (Y): CA 55.825 55.825 56.481 -0.656 RESID 189 (Y): CB 38.943 38.943 41.579 -2.636 RESID 189 (Y): H 9.002 9.002 9.359 -0.357 RESID 190 (D): N 120.068 120.068 121.661 -1.593 RESID 190 (D): HA 4.382 4.382 4.459 -0.077 RESID 190 (D): C 176.790 176.790 175.839 0.951 RESID 190 (D): CA 55.733 55.733 55.482 0.251 RESID 190 (D): CB 38.617 38.617 38.604 0.013 RESID 190 (D): H 9.198 9.198 8.925 0.273 RESID 191 (L): N 113.315 113.315 113.681 -0.366 RESID 191 (L): HA 3.521 3.521 4.471 -0.950 RESID 191 (L): C 178.121 178.121 177.777 0.344 RESID 191 (L): CA 58.199 58.199 56.623 1.576 RESID 191 (L): CB 41.878 41.878 41.555 0.323 RESID 191 (L): H 8.081 8.081 7.937 0.144 RESID 192 (Y): N 110.419 110.419 121.049 -10.630 RESID 192 (Y): HA 4.270 4.270 4.393 -0.123 RESID 192 (Y): C 175.506 175.506 176.230 -0.724 RESID 192 (Y): CA 58.291 58.291 60.914 -2.623 RESID 192 (Y): CB 36.008 36.008 39.007 -2.999 RESID 192 (Y): H 7.736 7.736 8.045 -0.309 RESID 193 (L): N 118.193 118.193 117.545 0.648 RESID 193 (L): HA 4.224 4.224 4.195 0.029 RESID 193 (L): C 177.967 177.967 176.087 1.880 RESID 193 (L): CA 54.865 54.865 54.707 0.158 RESID 193 (L): CB 41.226 41.226 41.704 -0.478 RESID 193 (L): H 7.306 7.306 7.997 -0.691 RESID 194 (S): N 113.458 113.458 116.456 -2.998 RESID 194 (S): HA 4.900 4.900 4.643 0.257 RESID 194 (S): CA 55.011 55.011 56.256 -1.245 RESID 194 (S): CB 64.197 64.197 64.097 0.100 RESID 194 (S): H 7.501 7.501 7.436 0.064 RESID 195 (P): HA 4.195 4.195 4.088 0.107 RESID 195 (P): C 175.762 175.762 177.599 -1.837 RESID 195 (P): CA 64.441 64.441 65.191 -0.750 RESID 195 (P): CB 31.769 31.769 31.740 0.029 RESID 196 (K): N 115.802 115.802 115.579 0.223 RESID 196 (K): HA 4.045 4.045 4.070 -0.025 RESID 196 (K): C 177.513 177.513 177.627 -0.114 RESID 196 (K): CA 57.575 57.575 58.422 -0.847 RESID 196 (K): CB 32.095 32.095 32.002 0.093 RESID 196 (K): H 7.687 7.687 7.932 -0.245 RESID 197 (L): N 117.646 117.646 119.330 -1.684 RESID 197 (L): HA 4.130 4.130 4.229 -0.099 RESID 197 (L): C 177.865 177.865 177.773 0.092 RESID 197 (L): CA 55.596 55.596 57.770 -2.174 RESID 197 (L): CB 41.552 41.552 43.112 -1.560 RESID 197 (L): H 7.414 7.414 7.757 -0.343 RESID 198 (W): N 119.794 119.794 118.112 1.682 RESID 198 (W): HA 4.474 4.474 4.450 0.024 RESID 198 (W): C 177.813 177.813 176.858 0.955 RESID 198 (W): CA 59.204 59.204 58.705 0.499 RESID 198 (W): CB 28.834 28.834 28.838 -0.004 RESID 198 (W): H 7.758 7.758 8.412 -0.654 RESID 199 (A): N 120.459 120.459 121.866 -1.407 RESID 199 (A): HA 3.924 3.924 3.236 0.688 RESID 199 (A): C 177.201 177.201 178.421 -1.220 RESID 199 (A): CA 53.587 53.587 53.217 0.370 RESID 199 (A): CB 18.072 18.072 18.050 0.022 RESID 199 (A): H 7.777 7.777 6.950 0.827 RESID 200 (L): N 117.255 117.255 117.991 -0.736 RESID 200 (L): HA 4.151 4.151 4.047 0.104 RESID 200 (L): C 176.813 176.813 176.068 0.745 RESID 200 (L): CA 55.322 55.322 55.091 0.231 RESID 200 (L): CB 41.878 41.878 42.543 -0.665 RESID 200 (L): H 7.697 7.697 7.584 0.113 RESID 201 (A): N 121.005 121.005 120.440 0.565 RESID 201 (A): HA 4.052 4.052 4.079 -0.027 RESID 201 (A): C 178.326 178.326 177.354 0.972 RESID 201 (A): CA 52.491 52.491 52.400 0.091 RESID 201 (A): CB 19.050 19.050 17.663 1.387 RESID 201 (A): H 7.540 7.540 7.440 0.100 RESID 202 (T): N 113.505 113.505 118.795 -5.290 RESID 202 (T): HA 4.387 4.387 4.551 -0.164 RESID 202 (T): CA 60.118 60.118 59.887 0.231 RESID 202 (T): CB 69.218 69.218 69.304 -0.086 RESID 202 (T): H 7.554 7.554 8.346 -0.792 RESID 206 (N): HA 4.760 4.760 4.764 -0.004 RESID 206 (N): CA 52.530 52.530 53.702 -1.172 RESID 206 (N): CB 41.380 41.380 41.062 0.318 RESID 207 (G): C 173.788 173.788 173.977 -0.189 RESID 207 (G): CA 45.097 45.097 44.409 0.688 RESID 208 (R): N 120.021 120.021 125.332 -5.311 RESID 208 (R): C 176.737 176.737 177.767 -1.030 RESID 208 (R): CA 54.980 54.980 56.328 -1.348 RESID 208 (R): CB 33.065 33.065 29.978 3.087 RESID 208 (R): H 8.282 8.282 8.352 -0.070 RESID 209 (V): N 120.068 120.068 118.903 1.165 RESID 209 (V): HA 3.751 3.751 3.648 0.103 RESID 209 (V): C 176.839 176.839 178.492 -1.653 RESID 209 (V): CA 65.005 65.005 66.312 -1.307 RESID 209 (V): CB 30.138 30.138 31.671 -1.533 RESID 209 (V): H 8.003 8.003 8.664 -0.661 RESID 210 (Q): N 121.364 121.364 119.219 2.145 RESID 210 (Q): HA 3.990 3.990 4.078 -0.088 RESID 210 (Q): C 177.608 177.608 178.382 -0.774 RESID 210 (Q): CA 59.707 59.707 59.337 0.370 RESID 210 (Q): CB 27.855 27.855 28.365 -0.510 RESID 210 (Q): H 8.416 8.416 8.588 -0.172 RESID 211 (E): N 119.489 119.489 119.406 0.083 RESID 211 (E): C 177.788 177.788 178.966 -1.178 RESID 211 (E): CA 59.387 59.387 59.159 0.228 RESID 211 (E): CB 34.930 34.930 29.517 5.413 RESID 211 (E): H 8.258 8.258 8.005 0.253 RESID 212 (K): N 118.864 118.864 119.704 -0.840 RESID 212 (K): HA 3.934 3.934 4.087 -0.153 RESID 212 (K): C 179.249 179.249 179.124 0.125 RESID 212 (K): CA 59.296 59.296 59.782 -0.486 RESID 212 (K): CB 32.421 32.421 32.471 -0.050 RESID 212 (K): H 7.765 7.765 7.743 0.022 RESID 213 (V): N 121.662 121.662 116.362 5.300 RESID 213 (V): HA 3.505 3.505 3.909 -0.404 RESID 213 (V): C 177.634 177.634 177.880 -0.246 RESID 213 (V): CA 66.905 66.905 66.089 0.816 RESID 213 (V): CB 31.443 31.443 31.024 0.419 RESID 213 (V): H 8.085 8.085 7.888 0.197 RESID 214 (M): N 117.927 117.927 119.837 -1.910 RESID 214 (M): HA 3.676 3.676 4.141 -0.465 RESID 214 (M): C 176.813 176.813 178.729 -1.916 RESID 214 (M): CA 61.112 61.112 57.977 3.135 RESID 214 (M): CB 29.812 29.812 31.359 -1.547 RESID 214 (M): H 8.297 8.297 7.835 0.462 RESID 215 (E): N 117.912 117.912 120.026 -2.114 RESID 215 (E): HA 3.674 3.674 3.979 -0.305 RESID 215 (E): C 178.224 178.224 178.526 -0.302 RESID 215 (E): CA 59.707 59.707 59.665 0.042 RESID 215 (E): CB 29.160 29.160 29.822 -0.662 RESID 215 (E): H 8.405 8.405 8.806 -0.401 RESID 216 (H): N 118.381 118.381 119.059 -0.678 RESID 216 (H): HA 4.234 4.234 4.335 -0.101 RESID 216 (H): C 177.506 177.506 177.623 -0.117 RESID 216 (H): CA 60.031 60.031 59.429 0.602 RESID 216 (H): CB 30.464 30.464 30.062 0.402 RESID 216 (H): H 7.967 7.967 7.770 0.197 RESID 217 (L): N 117.209 117.209 120.091 -2.882 RESID 217 (L): HA 3.890 3.890 4.163 -0.273 RESID 217 (L): CA 57.895 57.895 57.473 0.422 RESID 217 (L): CB 41.552 41.552 41.678 -0.126 RESID 217 (L): H 8.273 8.273 8.059 0.214 RESID 218 (L): N 122.302 122.302 119.518 2.784 RESID 218 (L): HA 4.009 4.009 3.883 0.126 RESID 218 (L): C 177.096 177.096 178.127 -1.031 RESID 218 (L): CA 60.750 60.750 58.167 2.583 RESID 218 (L): CB 39.269 39.269 41.711 -2.442 RESID 218 (L): H 9.017 9.017 7.355 1.662 RESID 219 (K): N 112.614 112.614 117.392 -4.778 RESID 219 (K): HA 3.858 3.858 3.826 0.032 RESID 219 (K): C 179.121 179.121 178.995 0.126 RESID 219 (K): CA 58.573 58.573 59.621 -1.048 RESID 219 (K): CB 32.095 32.095 32.081 0.014 RESID 219 (K): H 7.581 7.581 7.345 0.236 RESID 220 (L): N 120.068 120.068 120.274 -0.206 RESID 220 (L): HA 3.812 3.812 3.926 -0.114 RESID 220 (L): C 178.711 178.711 178.144 0.567 RESID 220 (L): CA 57.423 57.423 58.070 -0.647 RESID 220 (L): CB 42.531 42.531 42.413 0.118 RESID 220 (L): H 8.175 8.175 7.393 0.782 RESID 221 (F): N 112.614 112.614 115.393 -2.779 RESID 221 (F): HA 4.880 4.880 3.242 1.638 RESID 221 (F): C 177.788 177.788 176.559 1.229 RESID 221 (F): CA 61.077 61.077 58.504 2.573 RESID 221 (F): CB 38.291 38.291 38.125 0.166 RESID 221 (F): H 8.298 8.298 8.785 -0.487 RESID 222 (G): N 109.176 109.176 107.126 2.050 RESID 222 (G): C 174.890 174.890 175.479 -0.589 RESID 222 (G): CA 46.118 46.118 45.807 0.311 RESID 222 (G): H 8.115 8.115 7.346 0.769 RESID 223 (T): N 111.083 111.083 116.643 -5.560 RESID 223 (T): HA 3.722 3.722 3.971 -0.249 RESID 223 (T): C 175.378 175.378 175.654 -0.276 RESID 223 (T): CA 63.863 63.863 64.931 -1.068 RESID 223 (T): CB 68.684 68.684 69.008 -0.324 RESID 223 (T): H 6.838 6.838 7.568 -0.730 RESID 224 (F): N 118.193 118.193 116.848 1.345 RESID 224 (F): HA 4.208 4.208 4.686 -0.478 RESID 224 (F): C 175.198 175.198 174.009 1.189 RESID 224 (F): CA 60.026 60.026 55.881 4.145 RESID 224 (F): CB 39.269 39.269 39.607 -0.338 RESID 224 (F): H 7.551 7.551 6.869 0.682 RESID 225 (G): N 104.176 104.176 107.426 -3.250 RESID 225 (G): C 170.167 170.167 173.734 -3.567 RESID 225 (G): CA 44.487 44.487 44.877 -0.390 RESID 225 (G): H 7.402 7.402 6.954 0.448 RESID 226 (V): N 116.708 116.708 123.441 -6.733 RESID 226 (V): HA 3.904 3.904 4.022 -0.118 RESID 226 (V): C 177.044 177.044 176.296 0.748 RESID 226 (V): CA 64.045 64.045 63.355 0.689 RESID 226 (V): CB 32.421 32.421 32.541 -0.120 RESID 226 (V): H 8.049 8.049 8.360 -0.311 RESID 227 (I): N 131.052 131.052 123.909 7.143 RESID 227 (I): HA 4.026 4.026 4.608 -0.582 RESID 227 (I): C 166.403 166.403 175.910 -9.507 RESID 227 (I): CA 60.848 60.848 61.011 -0.163 RESID 227 (I): CB 39.596 39.596 39.018 0.578 RESID 227 (I): H 8.704 8.704 8.349 0.355 RESID 228 (S): N 122.302 122.302 122.887 -0.585 RESID 228 (S): HA 4.400 4.400 4.453 -0.053 RESID 228 (S): C 176.147 176.147 174.422 1.725 RESID 228 (S): CA 59.492 59.492 60.331 -0.839 RESID 228 (S): CB 64.649 64.649 63.836 0.813 RESID 228 (S): H 8.995 8.995 9.072 -0.077 RESID 229 (S): N 112.301 112.301 114.480 -2.179 RESID 229 (S): HA 5.201 5.201 4.608 0.593 RESID 229 (S): C 171.891 171.891 172.023 -0.132 RESID 229 (S): CA 57.651 57.651 58.621 -0.970 RESID 229 (S): CB 65.159 65.159 64.604 0.555 RESID 229 (S): H 7.565 7.565 7.489 0.076 RESID 230 (V): N 120.457 120.457 122.073 -1.616 RESID 230 (V): HA 4.950 4.950 5.158 -0.208 RESID 230 (V): C 172.891 172.891 175.077 -2.186 RESID 230 (V): CA 60.848 60.848 60.602 0.246 RESID 230 (V): CB 35.030 35.030 32.667 2.362 RESID 230 (V): H 8.145 8.145 8.335 -0.190 RESID 231 (R): N 124.802 124.802 127.039 -2.237 RESID 231 (R): HA 5.161 5.161 4.653 0.508 RESID 231 (R): C 174.634 174.634 174.671 -0.037 RESID 231 (R): CA 54.317 54.317 54.550 -0.233 RESID 231 (R): CB 34.704 34.704 31.180 3.525 RESID 231 (R): H 8.307 8.307 9.256 -0.949 RESID 232 (I): N 124.177 124.177 126.218 -2.041 RESID 232 (I): HA 4.720 4.720 4.170 0.550 RESID 232 (I): C 175.403 175.403 174.541 0.862 RESID 232 (I): CA 58.216 58.216 60.622 -2.406 RESID 232 (I): CB 37.965 37.965 39.363 -1.398 RESID 232 (I): H 8.624 8.624 8.684 -0.060 RESID 233 (L): N 130.150 130.150 128.094 2.056 RESID 233 (L): HA 4.730 4.730 4.912 -0.182 RESID 233 (L): C 175.096 175.096 175.114 -0.018 RESID 233 (L): CA 53.404 53.404 53.647 -0.243 RESID 233 (L): CB 42.205 42.205 43.610 -1.405 RESID 233 (L): H 9.283 9.283 8.788 0.495 RESID 234 (K): N 123.239 123.239 123.995 -0.756 RESID 234 (K): HA 4.639 4.639 4.556 0.083 RESID 234 (K): CA 53.404 53.404 54.246 -0.842 RESID 234 (K): CB 33.399 33.399 32.555 0.844 RESID 234 (K): H 8.420 8.420 8.592 -0.172 RESID 235 (P): HA 3.893 3.893 4.325 -0.432 RESID 235 (P): C 177.019 177.019 177.511 -0.492 RESID 235 (P): CA 63.550 63.550 63.195 0.355 RESID 235 (P): CB 32.747 32.747 31.816 0.932 RESID 236 (G): N 110.426 110.426 108.096 2.330 RESID 236 (G): C 174.112 174.112 174.068 0.044 RESID 236 (G): CA 45.466 45.466 45.597 -0.131 RESID 236 (G): H 8.623 8.623 8.796 -0.173 RESID 237 (R): N 118.583 118.583 120.305 -1.722 RESID 237 (R): HA 4.113 4.113 4.527 -0.414 RESID 237 (R): C 176.096 176.096 175.524 0.572 RESID 237 (R): CA 56.820 56.820 55.840 0.980 RESID 237 (R): CB 31.116 31.116 31.828 -0.712 RESID 237 (R): H 7.355 7.355 7.875 -0.520 RESID 238 (E): N 122.334 122.334 121.299 1.035 RESID 238 (E): HA 4.059 4.059 4.497 -0.438 RESID 238 (E): C 176.455 176.455 174.999 1.456 RESID 238 (E): CA 57.012 57.012 55.658 1.354 RESID 238 (E): CB 29.812 29.812 31.171 -1.359 RESID 238 (E): H 8.593 8.593 8.314 0.279 RESID 239 (L): N 126.357 126.357 126.671 -0.314 RESID 239 (L): HA 4.650 4.650 4.766 -0.116 RESID 239 (L): CA 52.125 52.125 51.896 0.229 RESID 239 (L): CB 43.183 43.183 43.262 -0.079 RESID 239 (L): H 8.577 8.577 8.465 0.112 RESID 240 (P): HA 4.261 4.261 4.532 -0.271 RESID 240 (P): CA 65.000 65.000 62.042 2.958 RESID 240 (P): CB 34.052 34.052 31.172 2.880 RESID 241 (P): C 178.352 178.352 178.131 0.221 RESID 241 (P): CA 65.470 65.470 65.563 -0.093 RESID 241 (P): CB 31.830 31.830 31.684 0.146 RESID 242 (D): N 115.107 115.107 118.646 -3.539 RESID 242 (D): HA 4.286 4.286 4.421 -0.135 RESID 242 (D): CA 56.555 56.555 57.637 -1.082 RESID 242 (D): CB 39.269 39.269 40.437 -1.168 RESID 242 (D): H 8.947 8.947 8.361 0.586 RESID 243 (I): N 117.646 117.646 116.384 1.262 RESID 243 (I): HA 4.036 4.036 4.260 -0.224 RESID 243 (I): C 177.737 177.737 177.421 0.316 RESID 243 (I): CA 60.437 60.437 62.674 -2.237 RESID 243 (I): CB 36.660 36.660 37.776 -1.117 RESID 243 (I): H 7.340 7.340 7.723 -0.383 RESID 244 (R): N 122.334 122.334 120.895 1.439 RESID 244 (R): HA 3.808 3.808 3.938 -0.130 RESID 244 (R): C 178.608 178.608 177.482 1.126 RESID 244 (R): CA 59.752 59.752 59.399 0.353 RESID 244 (R): CB 29.486 29.486 29.592 -0.106 RESID 244 (R): H 8.208 8.208 8.323 -0.115 RESID 245 (R): N 115.739 115.739 116.907 -1.168 RESID 245 (R): CA 58.885 58.885 57.938 0.947 RESID 245 (R): H 7.732 7.732 7.542 0.190 RESID 246 (I): N 113.896 113.896 117.453 -3.557 RESID 246 (I): HA 4.330 4.330 4.067 0.263 RESID 246 (I): C 177.557 177.557 177.140 0.417 RESID 246 (I): CA 62.858 62.858 63.332 -0.474 RESID 246 (I): CB 38.617 38.617 38.870 -0.252 RESID 246 (I): H 7.475 7.475 7.440 0.035 RESID 247 (S): N 116.318 116.318 115.531 0.787 RESID 247 (S): HA 4.166 4.166 3.202 0.964 RESID 247 (S): C 175.173 175.173 175.547 -0.374 RESID 247 (S): CA 61.305 61.305 61.226 0.079 RESID 247 (S): CB 62.915 62.915 62.810 0.105 RESID 247 (S): H 7.880 7.880 8.247 -0.367 RESID 248 (S): N 115.771 115.771 112.401 3.370 RESID 248 (S): HA 4.115 4.115 4.173 -0.058 RESID 248 (S): C 174.839 174.839 175.622 -0.783 RESID 248 (S): CA 60.666 60.666 59.645 1.021 RESID 248 (S): CB 62.702 62.702 63.080 -0.378 RESID 248 (S): H 7.752 7.752 7.495 0.257 RESID 249 (R): N 119.130 119.130 120.382 -1.252 RESID 249 (R): HA 4.350 4.350 4.214 0.136 RESID 249 (R): C 175.275 175.275 178.266 -2.991 RESID 249 (R): CA 56.464 56.464 57.869 -1.405 RESID 249 (R): CB 30.764 30.764 31.298 -0.534 RESID 249 (R): H 7.372 7.372 7.198 0.174 RESID 250 (Y): N 119.130 119.130 118.053 1.077 RESID 250 (Y): HA 4.620 4.620 4.669 -0.049 RESID 250 (Y): CA 56.647 56.647 54.502 2.145 RESID 250 (Y): CB 37.965 37.965 35.700 2.265 RESID 250 (Y): H 7.530 7.530 7.105 0.425 RESID 251 (S): HA 4.100 4.100 4.258 -0.158 RESID 251 (S): C 175.583 175.583 174.836 0.747 RESID 251 (S): CA 60.670 60.670 60.005 0.665 RESID 251 (S): CB 62.700 62.700 63.305 -0.605 RESID 252 (Q): N 121.396 121.396 124.844 -3.448 RESID 252 (Q): HA 4.140 4.140 4.306 -0.166 RESID 252 (Q): C 177.480 177.480 175.564 1.916 RESID 252 (Q): CA 59.204 59.204 56.617 2.587 RESID 252 (Q): CB 26.877 26.877 29.840 -2.963 RESID 252 (Q): H 9.316 9.316 8.895 0.421 RESID 253 (V): N 117.255 117.255 119.953 -2.698 RESID 253 (V): HA 3.768 3.768 4.245 -0.477 RESID 253 (V): C 176.352 176.352 176.480 -0.128 RESID 253 (V): CA 64.639 64.639 62.810 1.829 RESID 253 (V): CB 30.464 30.464 31.271 -0.807 RESID 253 (V): H 7.540 7.540 8.323 -0.783 RESID 254 (G): N 113.552 113.552 107.027 6.525 RESID 254 (G): C 174.705 174.705 174.035 0.670 RESID 254 (G): CA 44.813 44.813 46.225 -1.412 RESID 254 (G): H 8.972 8.972 8.168 0.804 RESID 255 (T): N 108.544 108.544 111.017 -2.473 RESID 255 (T): HA 4.470 4.470 4.375 0.095 RESID 255 (T): C 177.022 177.022 172.702 4.320 RESID 255 (T): CA 61.930 61.930 60.498 1.432 RESID 255 (T): CB 70.834 70.834 70.135 0.699 RESID 255 (T): H 7.520 7.520 7.456 0.064 RESID 256 (Q): N 119.130 119.130 121.275 -2.145 RESID 256 (Q): HA 4.800 4.800 4.515 0.285 RESID 256 (Q): C 174.198 174.198 174.069 0.129 RESID 256 (Q): CA 54.135 54.135 55.505 -1.371 RESID 256 (Q): CB 32.473 32.473 30.086 2.387 RESID 256 (Q): H 8.101 8.101 8.572 -0.471 RESID 257 (E): N 123.271 123.271 123.797 -0.526 RESID 257 (E): HA 4.770 4.770 4.544 0.226 RESID 257 (E): C 175.326 175.326 174.539 0.787 RESID 257 (E): CA 57.743 57.743 56.538 1.206 RESID 257 (E): CB 29.486 29.486 33.702 -4.216 RESID 257 (E): H 9.027 9.027 8.370 0.657 RESID 258 (C): N 121.396 121.396 120.815 0.581 RESID 258 (C): HA 5.250 5.250 5.137 0.113 RESID 258 (C): C 172.121 172.121 172.691 -0.570 RESID 258 (C): CA 57.103 57.103 57.623 -0.520 RESID 258 (C): CB 31.443 31.443 32.663 -1.220 RESID 258 (C): H 8.492 8.492 8.320 0.172 RESID 259 (A): N 121.396 121.396 123.292 -1.896 RESID 259 (A): HA 5.613 5.613 5.261 0.352 RESID 259 (A): C 175.788 175.788 175.787 0.001 RESID 259 (A): CA 50.116 50.116 50.108 0.008 RESID 259 (A): CB 23.616 23.616 22.717 0.899 RESID 259 (A): H 9.405 9.405 8.568 0.837 RESID 260 (I): N 118.552 118.552 120.541 -1.989 RESID 260 (I): HA 5.087 5.087 4.958 0.129 RESID 260 (I): C 176.096 176.096 175.042 1.054 RESID 260 (I): CA 59.478 59.478 58.478 1.000 RESID 260 (I): CB 39.922 39.922 39.196 0.726 RESID 260 (I): H 8.916 8.916 9.088 -0.172 RESID 261 (V): N 130.115 130.115 123.779 6.336 RESID 261 (V): HA 4.241 4.241 5.300 -1.059 RESID 261 (V): C 172.916 172.916 174.407 -1.491 RESID 261 (V): CA 61.259 61.259 58.712 2.547 RESID 261 (V): CB 33.399 33.399 34.666 -1.267 RESID 261 (V): H 8.961 8.961 9.287 -0.326 RESID 262 (E): N 127.615 127.615 125.627 1.988 RESID 262 (E): HA 5.036 5.036 4.470 0.566 RESID 262 (E): C 175.173 175.173 175.198 -0.025 RESID 262 (E): CA 54.089 54.089 54.644 -0.555 RESID 262 (E): CB 33.073 33.073 32.572 0.501 RESID 262 (E): H 8.582 8.582 8.177 0.405 RESID 263 (F): N 126.365 126.365 122.631 3.734 RESID 263 (F): HA 4.750 4.750 4.817 -0.067 RESID 263 (F): C 175.608 175.608 177.079 -1.471 RESID 263 (F): CA 58.154 58.154 57.402 0.752 RESID 263 (F): CB 40.900 40.900 39.962 0.938 RESID 263 (F): H 8.881 8.881 8.190 0.691 RESID 264 (E): N 119.130 119.130 118.597 0.533 RESID 264 (E): HA 4.036 4.036 4.124 -0.088 RESID 264 (E): C 177.096 177.096 176.337 0.759 RESID 264 (E): CA 59.798 59.798 58.886 0.912 RESID 264 (E): CB 30.464 30.464 30.403 0.061 RESID 264 (E): H 8.202 8.202 9.113 -0.911 RESID 265 (E): N 115.771 115.771 114.829 0.942 RESID 265 (E): HA 4.830 4.830 4.445 0.385 RESID 265 (E): C 176.762 176.762 175.316 1.446 RESID 265 (E): CA 53.861 53.861 55.859 -1.998 RESID 265 (E): CB 31.769 31.769 31.827 -0.058 RESID 265 (E): H 8.793 8.793 7.663 1.130 RESID 266 (V): N 123.818 123.818 124.122 -0.304 RESID 266 (V): HA 3.572 3.572 3.870 -0.298 RESID 266 (V): C 177.096 177.096 176.786 0.310 RESID 266 (V): CA 65.690 65.690 65.143 0.547 RESID 266 (V): CB 31.443 31.443 32.232 -0.789 RESID 266 (V): H 8.857 8.857 8.776 0.081 RESID 267 (E): N 117.919 117.919 119.552 -1.633 RESID 267 (E): HA 3.794 3.794 3.998 -0.204 RESID 267 (E): C 178.326 178.326 178.579 -0.253 RESID 267 (E): CA 60.346 60.346 60.410 -0.064 RESID 267 (E): CB 28.834 28.834 29.200 -0.366 RESID 267 (E): H 8.935 8.935 8.765 0.170 RESID 268 (A): N 120.068 120.068 121.888 -1.820 RESID 268 (A): HA 3.861 3.861 3.895 -0.034 RESID 268 (A): C 177.249 177.249 179.524 -2.275 RESID 268 (A): CA 54.683 54.683 55.001 -0.318 RESID 268 (A): CB 20.355 20.355 18.056 2.299 RESID 268 (A): H 6.609 6.609 7.649 -1.040 RESID 269 (A): N 119.794 119.794 120.668 -0.874 RESID 269 (A): HA 2.975 2.975 3.581 -0.606 RESID 269 (A): C 179.249 179.249 179.303 -0.054 RESID 269 (A): CA 54.683 54.683 55.030 -0.347 RESID 269 (A): CB 17.746 17.746 18.799 -1.052 RESID 269 (A): H 6.555 6.555 7.388 -0.833 RESID 270 (I): N 116.982 116.982 114.687 2.295 RESID 270 (I): HA 3.534 3.534 3.773 -0.239 RESID 270 (I): C 178.660 178.660 177.556 1.104 RESID 270 (I): CA 65.507 65.507 64.421 1.086 RESID 270 (I): CB 37.965 37.965 37.584 0.381 RESID 270 (I): H 8.000 8.000 8.011 -0.011 RESID 271 (K): N 119.794 119.794 120.095 -0.301 RESID 271 (K): HA 3.945 3.945 3.972 -0.027 RESID 271 (K): C 179.377 179.377 178.259 1.118 RESID 271 (K): CA 59.204 59.204 58.693 0.511 RESID 271 (K): CB 32.095 32.095 31.907 0.188 RESID 271 (K): H 7.625 7.625 7.417 0.208 RESID 272 (A): N 123.818 123.818 121.115 2.703 RESID 272 (A): HA 2.546 2.546 3.553 -1.007 RESID 272 (A): C 175.121 175.121 178.636 -3.515 RESID 272 (A): CA 54.691 54.691 53.861 0.830 RESID 272 (A): CB 20.028 20.028 16.984 3.044 RESID 272 (A): H 8.074 8.074 7.159 0.915 RESID 273 (H): N 118.193 118.193 119.634 -1.441 RESID 273 (H): HA 3.809 3.809 3.966 -0.157 RESID 273 (H): C 176.839 176.839 177.519 -0.680 RESID 273 (H): CA 60.620 60.620 60.232 0.388 RESID 273 (H): CB 30.464 30.464 30.014 0.450 RESID 273 (H): H 8.235 8.235 8.686 -0.451 RESID 274 (E): N 117.919 117.919 117.745 0.174 RESID 274 (E): HA 3.688 3.688 3.822 -0.134 RESID 274 (E): C 179.454 179.454 178.575 0.879 RESID 274 (E): CA 59.570 59.570 59.134 0.436 RESID 274 (E): CB 29.160 29.160 29.305 -0.145 RESID 274 (E): H 8.402 8.402 7.698 0.704 RESID 275 (F): N 120.459 120.459 121.793 -1.334 RESID 275 (F): HA 4.306 4.306 4.090 0.216 RESID 275 (F): C 177.249 177.249 177.415 -0.166 RESID 275 (F): CA 60.620 60.620 61.386 -0.766 RESID 275 (F): CB 39.596 39.596 39.094 0.502 RESID 275 (F): H 7.875 7.875 7.385 0.490 RESID 276 (M): N 117.646 117.646 119.135 -1.489 RESID 276 (M): HA 4.149 4.149 4.026 0.123 RESID 276 (M): C 175.429 175.429 178.199 -2.770 RESID 276 (M): CA 55.870 55.870 59.024 -3.154 RESID 276 (M): CB 30.138 30.138 32.934 -2.796 RESID 276 (M): H 7.911 7.911 8.881 -0.970 RESID 277 (I): N 121.052 121.052 120.303 0.749 RESID 277 (I): HA 3.729 3.729 3.513 0.216 RESID 277 (I): C 178.513 178.513 177.386 1.127 RESID 277 (I): CA 64.548 64.548 64.849 -0.301 RESID 277 (I): CB 37.313 37.313 37.926 -0.613 RESID 277 (I): H 8.040 8.040 8.025 0.015 RESID 278 (T): N 114.489 114.489 114.558 -0.069 RESID 278 (T): HA 3.995 3.995 3.914 0.081 RESID 278 (T): C 175.198 175.198 177.473 -2.275 RESID 278 (T): CA 65.324 65.324 65.580 -0.256 RESID 278 (T): CB 69.110 69.110 68.675 0.435 RESID 278 (T): H 7.565 7.565 8.166 -0.601 RESID 279 (E): N 121.005 121.005 121.148 -0.143 RESID 279 (E): HA 4.134 4.134 3.964 0.170 RESID 279 (E): C 173.814 173.814 177.655 -3.841 RESID 279 (E): CA 57.651 57.651 59.232 -1.581 RESID 279 (E): CB 29.486 29.486 29.627 -0.141 RESID 279 (E): H 7.920 7.920 7.772 0.148 RESID 280 (S): N 112.567 112.567 111.370 1.197 RESID 280 (S): HA 4.212 4.212 4.394 -0.182 RESID 280 (S): C 177.813 177.813 173.869 3.944 RESID 280 (S): CA 56.480 56.480 57.280 -0.800 RESID 280 (S): CB 65.295 65.295 62.920 2.375 RESID 280 (S): H 7.565 7.565 7.557 0.008 RESID 281 (Q): N 120.732 120.732 121.845 -1.113 RESID 281 (Q): HA 4.212 4.212 4.191 0.020 RESID 281 (Q): C 176.660 176.660 177.591 -0.931 RESID 281 (Q): CA 56.555 56.555 57.383 -0.828 RESID 281 (Q): CB 27.855 27.855 29.291 -1.436 RESID 281 (Q): H 7.522 7.522 7.262 0.260 RESID 282 (G): N 111.364 111.364 111.523 -0.159 RESID 282 (G): C 173.608 173.608 174.535 -0.927 RESID 282 (G): CA 45.466 45.466 45.898 -0.432 RESID 282 (G): H 8.518 8.518 8.883 -0.365 RESID 283 (K): N 118.583 118.583 121.183 -2.600 RESID 283 (K): C 175.480 175.480 175.560 -0.080 RESID 283 (K): CA 55.596 55.596 54.926 0.670 RESID 283 (K): CB 33.755 33.755 34.569 -0.814 RESID 283 (K): H 7.599 7.599 7.653 -0.054 RESID 284 (E): N 120.068 120.068 120.572 -0.504 RESID 284 (E): HA 4.323 4.323 4.552 -0.229 RESID 284 (E): CA 56.327 56.327 55.613 0.714 RESID 284 (E): CB 29.486 29.486 28.287 1.199 RESID 284 (E): H 8.374 8.374 8.719 -0.345 RESID 285 (N): N 120.068 120.068 117.260 2.808 RESID 285 (N): HA 4.660 4.660 5.083 -0.423 RESID 285 (N): C 174.596 174.596 174.781 -0.185 RESID 285 (N): CA 51.440 51.440 51.304 0.136 RESID 285 (N): CB 41.226 41.226 40.728 0.498 RESID 285 (N): H 7.949 7.949 7.590 0.359 RESID 286 (M): N 119.130 119.130 121.080 -1.950 RESID 286 (M): HA 4.398 4.398 4.270 0.128 RESID 286 (M): C 173.429 173.429 174.244 -0.815 RESID 286 (M): CA 56.236 56.236 57.224 -0.988 RESID 286 (M): CB 33.725 33.725 32.582 1.143 RESID 286 (M): H 8.199 8.199 8.487 -0.288 RESID 287 (K): N 119.130 119.130 123.403 -4.273 RESID 287 (K): HA 4.444 4.444 4.704 -0.260 RESID 287 (K): C 174.070 174.070 174.281 -0.211 RESID 287 (K): CA 54.500 54.500 53.803 0.697 RESID 287 (K): CB 36.660 36.660 36.230 0.430 RESID 287 (K): H 7.693 7.693 7.791 -0.098 RESID 288 (A): N 117.646 117.646 121.192 -3.546 RESID 288 (A): HA 5.800 5.800 5.426 0.374 RESID 288 (A): C 176.147 176.147 175.009 1.138 RESID 288 (A): CA 50.527 50.527 50.418 0.109 RESID 288 (A): CB 24.268 24.268 22.402 1.866 RESID 288 (A): H 8.194 8.194 8.300 -0.106 RESID 289 (V): N 116.982 116.982 119.976 -2.994 RESID 289 (V): HA 4.600 4.600 4.729 -0.129 RESID 289 (V): C 173.634 173.634 174.108 -0.474 RESID 289 (V): CA 59.935 59.935 60.309 -0.373 RESID 289 (V): CB 35.682 35.682 37.100 -1.418 RESID 289 (V): H 9.084 9.084 8.247 0.837 RESID 290 (L): N 127.295 127.295 127.378 -0.083 RESID 290 (L): HA 4.400 4.400 4.523 -0.123 RESID 290 (L): C 176.403 176.403 176.088 0.315 RESID 290 (L): CA 54.363 54.363 54.589 -0.226 RESID 290 (L): CB 41.552 41.552 42.994 -1.442 RESID 290 (L): H 7.734 7.734 8.262 -0.528 RESID 291 (I): N 126.084 126.084 126.668 -0.584 RESID 291 (I): HA 3.810 3.810 4.552 -0.742 RESID 291 (I): C 176.711 176.711 174.080 2.631 RESID 291 (I): CA 62.219 62.219 59.423 2.796 RESID 291 (I): CB 37.639 37.639 41.926 -4.287 RESID 291 (I): H 8.189 8.189 9.006 -0.817 RESID 292 (G): N 115.427 115.427 115.022 0.405 RESID 292 (G): C 173.751 173.751 173.342 0.409 RESID 292 (G): CA 45.199 45.199 45.126 0.073 RESID 292 (G): H 8.358 8.358 8.585 -0.227 RESID 293 (M): N 119.521 119.521 121.657 -2.136 RESID 293 (M): C 175.814 175.814 174.185 1.629 RESID 293 (M): CA 55.231 55.231 55.948 -0.717 RESID 293 (M): CB 33.114 33.114 34.575 -1.461 RESID 293 (M): H 8.286 8.286 7.773 0.513 RESID 294 (K): CA 54.135 54.135 56.271 -2.136 RESID 294 (K): CB 32.313 32.313 32.947 -0.634 RESID 294 (K): H 8.297 8.297 8.422 -0.125 N HA C CA CB H RESID 182 (P): ----- -0.188 -0.526 -0.629 -0.511 ----- RESID 183 (S): 2.231 -0.051 -0.841 -0.984 0.133 -0.022 RESID 184 (K): -6.774 -0.371 2.560 -0.699 -0.241 -0.655 RESID 185 (M): 2.516 0.088 -0.667 0.928 -0.066 0.409 RESID 186 (L): 1.762 -0.670 0.008 -0.238 -0.338 0.626 RESID 187 (L): 5.944 -0.796 -1.415 1.067 -1.191 0.377 RESID 188 (V): 9.403 0.257 -1.489 -1.913 0.024 0.636 RESID 189 (Y): 1.619 0.115 -3.628 -0.656 -2.636 -0.357 RESID 190 (D): -1.593 -0.077 0.951 0.251 0.013 0.273 RESID 191 (L): -0.366 -0.950 0.344 1.576 0.323 0.144 RESID 192 (Y): -10.630 -0.123 -0.724 -2.623 -2.999 -0.309 RESID 193 (L): 0.648 0.029 1.880 0.158 -0.478 -0.691 RESID 194 (S): -2.998 0.257 ----- -1.245 0.100 0.064 RESID 195 (P): ----- 0.107 -1.837 -0.750 0.029 ----- RESID 196 (K): 0.223 -0.025 -0.114 -0.847 0.093 -0.245 RESID 197 (L): -1.684 -0.099 0.092 -2.174 -1.560 -0.343 RESID 198 (W): 1.682 0.024 0.955 0.499 -0.004 -0.654 RESID 199 (A): -1.407 0.688 -1.220 0.370 0.022 0.827 RESID 200 (L): -0.736 0.104 0.745 0.231 -0.665 0.113 RESID 201 (A): 0.565 -0.027 0.972 0.091 1.387 0.100 RESID 202 (T): -5.290 -0.164 ----- 0.231 -0.086 -0.792 RESID 206 (N): ----- -0.004 ----- -1.172 0.318 ----- RESID 207 (G): ----- ----- -0.189 0.688 ----- ----- RESID 208 (R): -5.311 ----- -1.030 -1.348 3.087 -0.070 RESID 209 (V): 1.165 0.103 -1.653 -1.307 -1.533 -0.661 RESID 210 (Q): 2.145 -0.088 -0.774 0.370 -0.510 -0.172 RESID 211 (E): 0.083 ----- -1.178 0.228 5.413 0.253 RESID 212 (K): -0.840 -0.153 0.125 -0.486 -0.050 0.022 RESID 213 (V): 5.300 -0.404 -0.246 0.816 0.419 0.197 RESID 214 (M): -1.910 -0.465 -1.916 3.135 -1.547 0.462 RESID 215 (E): -2.114 -0.305 -0.302 0.042 -0.662 -0.401 RESID 216 (H): -0.678 -0.101 -0.117 0.602 0.402 0.197 RESID 217 (L): -2.882 -0.273 ----- 0.422 -0.126 0.214 RESID 218 (L): 2.784 0.126 -1.031 2.583 -2.442 1.662 RESID 219 (K): -4.778 0.032 0.126 -1.048 0.014 0.236 RESID 220 (L): -0.206 -0.114 0.567 -0.647 0.118 0.782 RESID 221 (F): -2.779 1.638 1.229 2.573 0.166 -0.487 RESID 222 (G): 2.050 ----- -0.589 0.311 ----- 0.769 RESID 223 (T): -5.560 -0.249 -0.276 -1.068 -0.324 -0.730 RESID 224 (F): 1.345 -0.478 1.189 4.145 -0.338 0.682 RESID 225 (G): -3.250 ----- -3.567 -0.390 ----- 0.448 RESID 226 (V): -6.733 -0.118 0.748 0.689 -0.120 -0.311 RESID 227 (I): 7.143 -0.582 -9.507 -0.163 0.578 0.355 RESID 228 (S): -0.585 -0.053 1.725 -0.839 0.813 -0.077 RESID 229 (S): -2.179 0.593 -0.132 -0.970 0.555 0.076 RESID 230 (V): -1.616 -0.208 -2.186 0.246 2.362 -0.190 RESID 231 (R): -2.237 0.508 -0.037 -0.233 3.525 -0.949 RESID 232 (I): -2.041 0.550 0.862 -2.406 -1.398 -0.060 RESID 233 (L): 2.056 -0.182 -0.018 -0.243 -1.405 0.495 RESID 234 (K): -0.756 0.083 ----- -0.842 0.844 -0.172 RESID 235 (P): ----- -0.432 -0.492 0.355 0.932 ----- RESID 236 (G): 2.330 ----- 0.044 -0.131 ----- -0.173 RESID 237 (R): -1.722 -0.414 0.572 0.980 -0.712 -0.520 RESID 238 (E): 1.035 -0.438 1.456 1.354 -1.359 0.279 RESID 239 (L): -0.314 -0.116 ----- 0.229 -0.079 0.112 RESID 240 (P): ----- -0.271 ----- 2.958 2.880 ----- RESID 241 (P): ----- ----- 0.221 -0.093 0.146 ----- RESID 242 (D): -3.539 -0.135 ----- -1.082 -1.168 0.586 RESID 243 (I): 1.262 -0.224 0.316 -2.237 -1.117 -0.383 RESID 244 (R): 1.439 -0.130 1.126 0.353 -0.106 -0.115 RESID 245 (R): -1.168 ----- ----- 0.947 ----- 0.190 RESID 246 (I): -3.557 0.263 0.417 -0.474 -0.252 0.035 RESID 247 (S): 0.787 0.964 -0.374 0.079 0.105 -0.367 RESID 248 (S): 3.370 -0.058 -0.783 1.021 -0.378 0.257 RESID 249 (R): -1.252 0.136 -2.991 -1.405 -0.534 0.174 RESID 250 (Y): 1.077 -0.049 ----- 2.145 2.265 0.425 RESID 251 (S): ----- -0.158 0.747 0.665 -0.605 ----- RESID 252 (Q): -3.448 -0.166 1.916 2.587 -2.963 0.421 RESID 253 (V): -2.698 -0.477 -0.128 1.829 -0.807 -0.783 RESID 254 (G): 6.525 ----- 0.670 -1.412 ----- 0.804 RESID 255 (T): -2.473 0.095 4.320 1.432 0.699 0.064 RESID 256 (Q): -2.145 0.285 0.129 -1.371 2.387 -0.471 RESID 257 (E): -0.526 0.226 0.787 1.206 -4.216 0.657 RESID 258 (C): 0.581 0.113 -0.570 -0.520 -1.220 0.172 RESID 259 (A): -1.896 0.352 0.001 0.008 0.899 0.837 RESID 260 (I): -1.989 0.129 1.054 1.000 0.726 -0.172 RESID 261 (V): 6.336 -1.059 -1.491 2.547 -1.267 -0.326 RESID 262 (E): 1.988 0.566 -0.025 -0.555 0.501 0.405 RESID 263 (F): 3.734 -0.067 -1.471 0.752 0.938 0.691 RESID 264 (E): 0.533 -0.088 0.759 0.912 0.061 -0.911 RESID 265 (E): 0.942 0.385 1.446 -1.998 -0.058 1.130 RESID 266 (V): -0.304 -0.298 0.310 0.547 -0.789 0.081 RESID 267 (E): -1.633 -0.204 -0.253 -0.064 -0.366 0.170 RESID 268 (A): -1.820 -0.034 -2.275 -0.318 2.299 -1.040 RESID 269 (A): -0.874 -0.606 -0.054 -0.347 -1.052 -0.833 RESID 270 (I): 2.295 -0.239 1.104 1.086 0.381 -0.011 RESID 271 (K): -0.301 -0.027 1.118 0.511 0.188 0.208 RESID 272 (A): 2.703 -1.007 -3.515 0.830 3.044 0.915 RESID 273 (H): -1.441 -0.157 -0.680 0.388 0.450 -0.451 RESID 274 (E): 0.174 -0.134 0.879 0.436 -0.145 0.704 RESID 275 (F): -1.334 0.216 -0.166 -0.766 0.502 0.490 RESID 276 (M): -1.489 0.123 -2.770 -3.154 -2.796 -0.970 RESID 277 (I): 0.749 0.216 1.127 -0.301 -0.613 0.015 RESID 278 (T): -0.069 0.081 -2.275 -0.256 0.435 -0.601 RESID 279 (E): -0.143 0.170 -3.841 -1.581 -0.141 0.148 RESID 280 (S): 1.197 -0.182 3.944 -0.800 2.375 0.008 RESID 281 (Q): -1.113 0.020 -0.931 -0.828 -1.436 0.260 RESID 282 (G): -0.159 ----- -0.927 -0.432 ----- -0.365 RESID 283 (K): -2.600 ----- -0.080 0.670 -0.814 -0.054 RESID 284 (E): -0.504 -0.229 ----- 0.714 1.199 -0.345 RESID 285 (N): 2.808 -0.423 -0.185 0.136 0.498 0.359 RESID 286 (M): -1.950 0.128 -0.815 -0.988 1.143 -0.288 RESID 287 (K): -4.273 -0.260 -0.211 0.697 0.430 -0.098 RESID 288 (A): -3.546 0.374 1.138 0.109 1.866 -0.106 RESID 289 (V): -2.994 -0.129 -0.474 -0.373 -1.418 0.837 RESID 290 (L): -0.083 -0.123 0.315 -0.226 -1.442 -0.528 RESID 291 (I): -0.584 -0.742 2.631 2.796 -4.287 -0.817 RESID 292 (G): 0.405 ----- 0.409 0.073 ----- -0.227 RESID 293 (M): -2.136 ----- 1.629 -0.717 -1.461 0.513 RESID 294 (K): ----- ----- ----- -2.136 -0.634 -0.125 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 102 Average Difference: 0.405 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 109 Average Difference: 0.030 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.722 ppm Count: 98 Average Difference: 0.197 +/- 1.719 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 111 Average Difference: -0.043 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.471 ppm Count: 103 Average Difference: 0.078 +/- 1.476 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 103 Average Difference: -0.029 +/- 0.511 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 122.623 1.195 RESID 181 (L): HA 4.556 4.556 4.849 -0.293 RESID 181 (L): CA 54.450 54.450 53.811 0.639 RESID 181 (L): CB 41.878 41.878 41.615 0.263 RESID 181 (L): H 8.061 8.061 8.338 -0.277 RESID 182 (P): HA 4.314 4.314 4.474 -0.160 RESID 182 (P): C 175.737 175.737 176.663 -0.926 RESID 182 (P): CA 63.022 63.022 63.525 -0.503 RESID 182 (P): CB 32.040 32.040 32.284 -0.244 RESID 183 (S): N 115.771 115.771 115.002 0.769 RESID 183 (S): HA 4.518 4.518 4.645 -0.127 RESID 183 (S): C 171.762 171.762 173.531 -1.769 RESID 183 (S): CA 57.560 57.560 57.799 -0.239 RESID 183 (S): CB 65.372 65.372 65.802 -0.430 RESID 183 (S): H 7.681 7.681 8.178 -0.497 RESID 184 (K): N 115.030 115.030 118.637 -3.607 RESID 184 (K): HA 4.245 4.245 4.378 -0.133 RESID 184 (K): C 177.540 177.540 174.110 3.430 RESID 184 (K): CA 56.158 56.158 56.636 -0.478 RESID 184 (K): CB 32.747 32.747 31.831 0.917 RESID 184 (K): H 7.898 7.898 8.455 -0.557 RESID 185 (M): N 120.834 120.834 120.774 0.060 RESID 185 (M): HA 5.000 5.000 4.801 0.199 RESID 185 (M): C 172.762 172.762 173.998 -1.236 RESID 185 (M): CA 55.185 55.185 54.758 0.427 RESID 185 (M): CB 36.008 36.008 37.011 -1.003 RESID 185 (M): H 8.481 8.481 7.945 0.536 RESID 186 (L): N 124.482 124.482 122.687 1.795 RESID 186 (L): HA 4.770 4.770 5.470 -0.700 RESID 186 (L): C 174.660 174.660 174.268 0.392 RESID 186 (L): CA 53.267 53.267 53.275 -0.008 RESID 186 (L): CB 45.792 45.792 46.450 -0.658 RESID 186 (L): H 8.988 8.988 8.077 0.911 RESID 187 (L): N 127.927 127.927 122.247 5.680 RESID 187 (L): HA 4.900 4.900 5.815 -0.915 RESID 187 (L): C 174.660 174.660 175.370 -0.710 RESID 187 (L): CA 53.952 53.952 52.773 1.179 RESID 187 (L): CB 42.857 42.857 45.198 -2.341 RESID 187 (L): H 8.913 8.913 8.583 0.330 RESID 188 (V): N 127.959 127.959 120.475 7.484 RESID 188 (V): HA 5.089 5.089 4.674 0.415 RESID 188 (V): C 174.814 174.814 175.323 -0.509 RESID 188 (V): CA 60.750 60.750 60.887 -0.137 RESID 188 (V): CB 33.073 33.073 32.487 0.586 RESID 188 (V): H 9.606 9.606 8.440 1.166 RESID 189 (Y): N 123.271 123.271 122.194 1.077 RESID 189 (Y): HA 5.052 5.052 5.628 -0.576 RESID 189 (Y): C 172.609 172.609 174.781 -2.172 RESID 189 (Y): CA 55.825 55.825 54.676 1.149 RESID 189 (Y): CB 38.943 38.943 41.783 -2.840 RESID 189 (Y): H 9.002 9.002 9.020 -0.018 RESID 190 (D): N 120.068 120.068 118.468 1.600 RESID 190 (D): HA 4.382 4.382 4.342 0.040 RESID 190 (D): C 176.790 176.790 174.694 2.096 RESID 190 (D): CA 55.733 55.733 55.362 0.371 RESID 190 (D): CB 38.617 38.617 38.893 -0.276 RESID 190 (D): H 9.198 9.198 9.202 -0.004 RESID 191 (L): N 113.315 113.315 117.724 -4.409 RESID 191 (L): HA 3.521 3.521 4.389 -0.868 RESID 191 (L): C 178.121 178.121 177.763 0.358 RESID 191 (L): CA 58.199 58.199 57.602 0.597 RESID 191 (L): CB 41.878 41.878 42.422 -0.544 RESID 191 (L): H 8.081 8.081 7.936 0.145 RESID 192 (Y): N 110.419 110.419 119.720 -9.301 RESID 192 (Y): HA 4.270 4.270 4.367 -0.097 RESID 192 (Y): C 175.506 175.506 176.050 -0.544 RESID 192 (Y): CA 58.291 58.291 60.261 -1.970 RESID 192 (Y): CB 36.008 36.008 38.113 -2.105 RESID 192 (Y): H 7.736 7.736 8.392 -0.656 RESID 193 (L): N 118.193 118.193 117.355 0.838 RESID 193 (L): HA 4.224 4.224 4.154 0.070 RESID 193 (L): C 177.967 177.967 176.148 1.819 RESID 193 (L): CA 54.865 54.865 54.404 0.462 RESID 193 (L): CB 41.226 41.226 41.476 -0.250 RESID 193 (L): H 7.306 7.306 7.943 -0.637 RESID 194 (S): N 113.458 113.458 117.451 -3.993 RESID 194 (S): HA 4.900 4.900 4.739 0.161 RESID 194 (S): CA 55.011 55.011 56.698 -1.687 RESID 194 (S): CB 64.197 64.197 63.379 0.818 RESID 194 (S): H 7.501 7.501 7.416 0.085 RESID 195 (P): HA 4.195 4.195 4.087 0.108 RESID 195 (P): C 175.762 175.762 177.037 -1.275 RESID 195 (P): CA 64.441 64.441 64.990 -0.549 RESID 195 (P): CB 31.769 31.769 31.648 0.121 RESID 196 (K): N 115.802 115.802 116.199 -0.397 RESID 196 (K): HA 4.045 4.045 4.173 -0.128 RESID 196 (K): C 177.513 177.513 177.350 0.163 RESID 196 (K): CA 57.575 57.575 57.397 0.178 RESID 196 (K): CB 32.095 32.095 31.703 0.392 RESID 196 (K): H 7.687 7.687 8.423 -0.736 RESID 197 (L): N 117.646 117.646 118.423 -0.777 RESID 197 (L): HA 4.130 4.130 4.215 -0.085 RESID 197 (L): C 177.865 177.865 179.132 -1.267 RESID 197 (L): CA 55.596 55.596 57.746 -2.150 RESID 197 (L): CB 41.552 41.552 42.961 -1.409 RESID 197 (L): H 7.414 7.414 7.682 -0.268 RESID 198 (W): N 119.794 119.794 118.631 1.163 RESID 198 (W): HA 4.474 4.474 4.304 0.170 RESID 198 (W): C 177.813 177.813 176.134 1.679 RESID 198 (W): CA 59.204 59.204 58.503 0.701 RESID 198 (W): CB 28.834 28.834 29.030 -0.196 RESID 198 (W): H 7.758 7.758 8.099 -0.341 RESID 199 (A): N 120.459 120.459 120.982 -0.523 RESID 199 (A): HA 3.924 3.924 3.275 0.649 RESID 199 (A): C 177.201 177.201 177.705 -0.504 RESID 199 (A): CA 53.587 53.587 52.864 0.723 RESID 199 (A): CB 18.072 18.072 18.313 -0.241 RESID 199 (A): H 7.777 7.777 6.825 0.952 RESID 200 (L): N 117.255 117.255 116.470 0.785 RESID 200 (L): HA 4.151 4.151 4.344 -0.193 RESID 200 (L): C 176.813 176.813 176.400 0.413 RESID 200 (L): CA 55.322 55.322 54.260 1.062 RESID 200 (L): CB 41.878 41.878 43.125 -1.247 RESID 200 (L): H 7.697 7.697 7.392 0.305 RESID 201 (A): N 121.005 121.005 123.083 -2.078 RESID 201 (A): HA 4.052 4.052 4.182 -0.130 RESID 201 (A): C 178.326 178.326 176.908 1.418 RESID 201 (A): CA 52.491 52.491 53.242 -0.751 RESID 201 (A): CB 19.050 19.050 18.979 0.071 RESID 201 (A): H 7.540 7.540 7.271 0.269 RESID 202 (T): N 113.505 113.505 118.838 -5.333 RESID 202 (T): HA 4.387 4.387 4.686 -0.298 RESID 202 (T): CA 60.118 60.118 57.915 2.203 RESID 202 (T): CB 69.218 69.218 70.209 -0.991 RESID 202 (T): H 7.554 7.554 8.010 -0.456 RESID 206 (N): HA 4.760 4.760 4.747 0.013 RESID 206 (N): CA 52.530 52.530 53.447 -0.917 RESID 206 (N): CB 41.380 41.380 38.973 2.407 RESID 207 (G): C 173.788 173.788 174.234 -0.446 RESID 207 (G): CA 45.097 45.097 45.389 -0.291 RESID 208 (R): N 120.021 120.021 119.233 0.788 RESID 208 (R): C 176.737 176.737 177.579 -0.842 RESID 208 (R): CA 54.980 54.980 57.090 -2.110 RESID 208 (R): CB 33.065 33.065 31.034 2.031 RESID 208 (R): H 8.282 8.282 7.849 0.433 RESID 209 (V): N 120.068 120.068 120.786 -0.718 RESID 209 (V): HA 3.751 3.751 3.774 -0.023 RESID 209 (V): C 176.839 176.839 177.920 -1.081 RESID 209 (V): CA 65.005 65.005 65.492 -0.487 RESID 209 (V): CB 30.138 30.138 31.798 -1.660 RESID 209 (V): H 8.003 8.003 8.692 -0.689 RESID 210 (Q): N 121.364 121.364 118.466 2.898 RESID 210 (Q): HA 3.990 3.990 4.076 -0.086 RESID 210 (Q): C 177.608 177.608 178.507 -0.899 RESID 210 (Q): CA 59.707 59.707 59.884 -0.177 RESID 210 (Q): CB 27.855 27.855 28.119 -0.264 RESID 210 (Q): H 8.416 8.416 8.608 -0.192 RESID 211 (E): N 119.489 119.489 119.179 0.310 RESID 211 (E): C 177.788 177.788 179.041 -1.253 RESID 211 (E): CA 59.387 59.387 59.122 0.265 RESID 211 (E): CB 34.930 34.930 29.692 5.238 RESID 211 (E): H 8.258 8.258 8.149 0.109 RESID 212 (K): N 118.864 118.864 119.649 -0.785 RESID 212 (K): HA 3.934 3.934 4.051 -0.117 RESID 212 (K): C 179.249 179.249 178.958 0.291 RESID 212 (K): CA 59.296 59.296 59.988 -0.692 RESID 212 (K): CB 32.421 32.421 32.684 -0.263 RESID 212 (K): H 7.765 7.765 7.579 0.186 RESID 213 (V): N 121.662 121.662 117.892 3.770 RESID 213 (V): HA 3.505 3.505 3.790 -0.285 RESID 213 (V): C 177.634 177.634 177.775 -0.141 RESID 213 (V): CA 66.905 66.905 65.610 1.295 RESID 213 (V): CB 31.443 31.443 31.135 0.308 RESID 213 (V): H 8.085 8.085 8.414 -0.329 RESID 214 (M): N 117.927 117.927 119.771 -1.844 RESID 214 (M): HA 3.676 3.676 3.923 -0.247 RESID 214 (M): C 176.813 176.813 178.360 -1.547 RESID 214 (M): CA 61.112 61.112 59.570 1.542 RESID 214 (M): CB 29.812 29.812 32.438 -2.626 RESID 214 (M): H 8.297 8.297 7.637 0.660 RESID 215 (E): N 117.912 117.912 118.731 -0.819 RESID 215 (E): HA 3.674 3.674 4.016 -0.342 RESID 215 (E): C 178.224 178.224 178.905 -0.681 RESID 215 (E): CA 59.707 59.707 59.514 0.193 RESID 215 (E): CB 29.160 29.160 29.451 -0.291 RESID 215 (E): H 8.405 8.405 7.667 0.738 RESID 216 (H): N 118.381 118.381 118.743 -0.362 RESID 216 (H): HA 4.234 4.234 4.302 -0.068 RESID 216 (H): C 177.506 177.506 178.058 -0.552 RESID 216 (H): CA 60.031 60.031 59.099 0.932 RESID 216 (H): CB 30.464 30.464 30.282 0.182 RESID 216 (H): H 7.967 7.967 8.032 -0.065 RESID 217 (L): N 117.209 117.209 119.210 -2.001 RESID 217 (L): HA 3.890 3.890 4.229 -0.339 RESID 217 (L): CA 57.895 57.895 57.973 -0.078 RESID 217 (L): CB 41.552 41.552 41.500 0.052 RESID 217 (L): H 8.273 8.273 8.636 -0.363 RESID 218 (L): N 122.302 122.302 120.460 1.842 RESID 218 (L): HA 4.009 4.009 3.824 0.185 RESID 218 (L): C 177.096 177.096 178.702 -1.606 RESID 218 (L): CA 60.750 60.750 58.219 2.531 RESID 218 (L): CB 39.269 39.269 41.004 -1.735 RESID 218 (L): H 9.017 9.017 7.636 1.381 RESID 219 (K): N 112.614 112.614 117.248 -4.634 RESID 219 (K): HA 3.858 3.858 3.891 -0.033 RESID 219 (K): C 179.121 179.121 179.365 -0.244 RESID 219 (K): CA 58.573 58.573 59.579 -1.006 RESID 219 (K): CB 32.095 32.095 32.237 -0.142 RESID 219 (K): H 7.581 7.581 7.307 0.274 RESID 220 (L): N 120.068 120.068 120.835 -0.767 RESID 220 (L): HA 3.812 3.812 3.922 -0.110 RESID 220 (L): C 178.711 178.711 178.258 0.453 RESID 220 (L): CA 57.423 57.423 58.249 -0.826 RESID 220 (L): CB 42.531 42.531 42.444 0.087 RESID 220 (L): H 8.175 8.175 7.495 0.679 RESID 221 (F): N 112.614 112.614 114.638 -2.024 RESID 221 (F): HA 4.880 4.880 2.677 2.203 RESID 221 (F): C 177.788 177.788 176.617 1.171 RESID 221 (F): CA 61.077 61.077 58.533 2.544 RESID 221 (F): CB 38.291 38.291 37.581 0.710 RESID 221 (F): H 8.298 8.298 9.111 -0.813 RESID 222 (G): N 109.176 109.176 107.152 2.024 RESID 222 (G): C 174.890 174.890 175.572 -0.682 RESID 222 (G): CA 46.118 46.118 45.886 0.232 RESID 222 (G): H 8.115 8.115 7.225 0.890 RESID 223 (T): N 111.083 111.083 116.447 -5.364 RESID 223 (T): HA 3.722 3.722 4.117 -0.395 RESID 223 (T): C 175.378 175.378 175.563 -0.185 RESID 223 (T): CA 63.863 63.863 64.831 -0.968 RESID 223 (T): CB 68.684 68.684 69.111 -0.427 RESID 223 (T): H 6.838 6.838 7.627 -0.789 RESID 224 (F): N 118.193 118.193 117.764 0.429 RESID 224 (F): HA 4.208 4.208 4.683 -0.475 RESID 224 (F): C 175.198 175.198 174.074 1.124 RESID 224 (F): CA 60.026 60.026 55.913 4.113 RESID 224 (F): CB 39.269 39.269 39.545 -0.276 RESID 224 (F): H 7.551 7.551 7.195 0.356 RESID 225 (G): N 104.176 104.176 107.091 -2.915 RESID 225 (G): C 170.167 170.167 173.627 -3.460 RESID 225 (G): CA 44.487 44.487 44.823 -0.336 RESID 225 (G): H 7.402 7.402 6.961 0.441 RESID 226 (V): N 116.708 116.708 123.226 -6.518 RESID 226 (V): HA 3.904 3.904 3.948 -0.044 RESID 226 (V): C 177.044 177.044 176.467 0.577 RESID 226 (V): CA 64.045 64.045 63.316 0.729 RESID 226 (V): CB 32.421 32.421 32.512 -0.091 RESID 226 (V): H 8.049 8.049 8.182 -0.133 RESID 227 (I): N 131.052 131.052 124.012 7.040 RESID 227 (I): HA 4.026 4.026 4.602 -0.576 RESID 227 (I): C 166.403 166.403 175.903 -9.500 RESID 227 (I): CA 60.848 60.848 60.424 0.424 RESID 227 (I): CB 39.596 39.596 39.660 -0.064 RESID 227 (I): H 8.704 8.704 8.224 0.480 RESID 228 (S): N 122.302 122.302 122.326 -0.024 RESID 228 (S): HA 4.400 4.400 4.433 -0.033 RESID 228 (S): C 176.147 176.147 174.198 1.949 RESID 228 (S): CA 59.492 59.492 59.971 -0.479 RESID 228 (S): CB 64.649 64.649 63.991 0.658 RESID 228 (S): H 8.995 8.995 9.267 -0.272 RESID 229 (S): N 112.301 112.301 114.322 -2.021 RESID 229 (S): HA 5.201 5.201 4.654 0.546 RESID 229 (S): C 171.891 171.891 172.069 -0.178 RESID 229 (S): CA 57.651 57.651 58.460 -0.809 RESID 229 (S): CB 65.159 65.159 65.134 0.025 RESID 229 (S): H 7.565 7.565 7.503 0.062 RESID 230 (V): N 120.457 120.457 124.309 -3.852 RESID 230 (V): HA 4.950 4.950 5.013 -0.063 RESID 230 (V): C 172.891 172.891 174.687 -1.796 RESID 230 (V): CA 60.848 60.848 61.308 -0.460 RESID 230 (V): CB 35.030 35.030 33.584 1.446 RESID 230 (V): H 8.145 8.145 8.563 -0.418 RESID 231 (R): N 124.802 124.802 128.839 -4.037 RESID 231 (R): HA 5.161 5.161 4.659 0.502 RESID 231 (R): C 174.634 174.634 174.862 -0.228 RESID 231 (R): CA 54.317 54.317 54.774 -0.457 RESID 231 (R): CB 34.704 34.704 31.497 3.207 RESID 231 (R): H 8.307 8.307 9.143 -0.836 RESID 232 (I): N 124.177 124.177 123.863 0.314 RESID 232 (I): HA 4.720 4.720 4.525 0.195 RESID 232 (I): C 175.403 175.403 174.981 0.422 RESID 232 (I): CA 58.216 58.216 59.800 -1.584 RESID 232 (I): CB 37.965 37.965 38.389 -0.424 RESID 232 (I): H 8.624 8.624 8.581 0.043 RESID 233 (L): N 130.150 130.150 125.278 4.872 RESID 233 (L): HA 4.730 4.730 4.852 -0.122 RESID 233 (L): C 175.096 175.096 175.726 -0.630 RESID 233 (L): CA 53.404 53.404 53.544 -0.140 RESID 233 (L): CB 42.205 42.205 43.346 -1.141 RESID 233 (L): H 9.283 9.283 8.678 0.605 RESID 234 (K): N 123.239 123.239 125.349 -2.110 RESID 234 (K): HA 4.639 4.639 4.670 -0.031 RESID 234 (K): CA 53.404 53.404 52.955 0.449 RESID 234 (K): CB 33.399 33.399 32.855 0.543 RESID 234 (K): H 8.420 8.420 8.527 -0.107 RESID 235 (P): HA 3.893 3.893 4.206 -0.313 RESID 235 (P): C 177.019 177.019 177.404 -0.385 RESID 235 (P): CA 63.550 63.550 63.729 -0.179 RESID 235 (P): CB 32.747 32.747 32.201 0.546 RESID 236 (G): N 110.426 110.426 107.584 2.842 RESID 236 (G): C 174.112 174.112 174.125 -0.013 RESID 236 (G): CA 45.466 45.466 45.952 -0.485 RESID 236 (G): H 8.623 8.623 8.758 -0.135 RESID 237 (R): N 118.583 118.583 119.325 -0.742 RESID 237 (R): HA 4.113 4.113 4.490 -0.377 RESID 237 (R): C 176.096 176.096 175.552 0.544 RESID 237 (R): CA 56.820 56.820 55.459 1.361 RESID 237 (R): CB 31.116 31.116 31.932 -0.816 RESID 237 (R): H 7.355 7.355 7.733 -0.378 RESID 238 (E): N 122.334 122.334 121.900 0.434 RESID 238 (E): HA 4.059 4.059 4.454 -0.395 RESID 238 (E): C 176.455 176.455 175.144 1.311 RESID 238 (E): CA 57.012 57.012 56.122 0.890 RESID 238 (E): CB 29.812 29.812 30.022 -0.210 RESID 238 (E): H 8.593 8.593 8.441 0.152 RESID 239 (L): N 126.357 126.357 126.978 -0.621 RESID 239 (L): HA 4.650 4.650 4.836 -0.186 RESID 239 (L): CA 52.125 52.125 51.496 0.629 RESID 239 (L): CB 43.183 43.183 43.422 -0.240 RESID 239 (L): H 8.577 8.577 8.364 0.213 RESID 240 (P): HA 4.261 4.261 4.519 -0.258 RESID 240 (P): CA 65.000 65.000 62.154 2.846 RESID 240 (P): CB 34.052 34.052 31.145 2.907 RESID 241 (P): C 178.352 178.352 178.438 -0.086 RESID 241 (P): CA 65.470 65.470 66.109 -0.639 RESID 241 (P): CB 31.830 31.830 31.714 0.116 RESID 242 (D): N 115.107 115.107 117.238 -2.131 RESID 242 (D): HA 4.286 4.286 4.459 -0.173 RESID 242 (D): CA 56.555 56.555 57.380 -0.825 RESID 242 (D): CB 39.269 39.269 40.622 -1.353 RESID 242 (D): H 8.947 8.947 8.877 0.070 RESID 243 (I): N 117.646 117.646 117.137 0.509 RESID 243 (I): HA 4.036 4.036 4.171 -0.135 RESID 243 (I): C 177.737 177.737 178.085 -0.348 RESID 243 (I): CA 60.437 60.437 62.770 -2.333 RESID 243 (I): CB 36.660 36.660 37.215 -0.555 RESID 243 (I): H 7.340 7.340 7.490 -0.150 RESID 244 (R): N 122.334 122.334 120.617 1.717 RESID 244 (R): HA 3.808 3.808 4.028 -0.220 RESID 244 (R): C 178.608 178.608 178.398 0.210 RESID 244 (R): CA 59.752 59.752 59.230 0.522 RESID 244 (R): CB 29.486 29.486 29.636 -0.150 RESID 244 (R): H 8.208 8.208 8.816 -0.608 RESID 245 (R): N 115.739 115.739 118.122 -2.383 RESID 245 (R): CA 58.885 58.885 58.599 0.286 RESID 245 (R): H 7.732 7.732 7.601 0.131 RESID 246 (I): N 113.896 113.896 120.659 -6.763 RESID 246 (I): HA 4.330 4.330 3.868 0.462 RESID 246 (I): C 177.557 177.557 176.930 0.627 RESID 246 (I): CA 62.858 62.858 63.872 -1.014 RESID 246 (I): CB 38.617 38.617 38.296 0.321 RESID 246 (I): H 7.475 7.475 7.513 -0.038 RESID 247 (S): N 116.318 116.318 115.873 0.445 RESID 247 (S): HA 4.166 4.166 3.339 0.827 RESID 247 (S): C 175.173 175.173 176.098 -0.925 RESID 247 (S): CA 61.305 61.305 60.934 0.372 RESID 247 (S): CB 62.915 62.915 62.766 0.149 RESID 247 (S): H 7.880 7.880 8.420 -0.540 RESID 248 (S): N 115.771 115.771 115.016 0.755 RESID 248 (S): HA 4.115 4.115 4.222 -0.107 RESID 248 (S): C 174.839 174.839 174.372 0.467 RESID 248 (S): CA 60.666 60.666 60.056 0.610 RESID 248 (S): CB 62.702 62.702 62.917 -0.215 RESID 248 (S): H 7.752 7.752 7.610 0.142 RESID 249 (R): N 119.130 119.130 120.750 -1.620 RESID 249 (R): HA 4.350 4.350 4.144 0.206 RESID 249 (R): C 175.275 175.275 178.058 -2.783 RESID 249 (R): CA 56.464 56.464 57.095 -0.631 RESID 249 (R): CB 30.764 30.764 30.618 0.146 RESID 249 (R): H 7.372 7.372 7.141 0.231 RESID 250 (Y): N 119.130 119.130 116.683 2.447 RESID 250 (Y): HA 4.620 4.620 4.645 -0.025 RESID 250 (Y): CA 56.647 56.647 54.322 2.325 RESID 250 (Y): CB 37.965 37.965 35.641 2.324 RESID 250 (Y): H 7.530 7.530 7.060 0.470 RESID 251 (S): HA 4.100 4.100 4.336 -0.236 RESID 251 (S): C 175.583 175.583 174.747 0.836 RESID 251 (S): CA 60.670 60.670 59.696 0.974 RESID 251 (S): CB 62.700 62.700 63.050 -0.350 RESID 252 (Q): N 121.396 121.396 125.342 -3.946 RESID 252 (Q): HA 4.140 4.140 4.343 -0.203 RESID 252 (Q): C 177.480 177.480 175.766 1.714 RESID 252 (Q): CA 59.204 59.204 56.620 2.584 RESID 252 (Q): CB 26.877 26.877 29.817 -2.941 RESID 252 (Q): H 9.316 9.316 8.958 0.358 RESID 253 (V): N 117.255 117.255 120.226 -2.971 RESID 253 (V): HA 3.768 3.768 4.247 -0.479 RESID 253 (V): C 176.352 176.352 176.415 -0.063 RESID 253 (V): CA 64.639 64.639 61.637 3.002 RESID 253 (V): CB 30.464 30.464 30.613 -0.149 RESID 253 (V): H 7.540 7.540 8.345 -0.805 RESID 254 (G): N 113.552 113.552 107.980 5.572 RESID 254 (G): C 174.705 174.705 174.038 0.667 RESID 254 (G): CA 44.813 44.813 46.123 -1.310 RESID 254 (G): H 8.972 8.972 7.956 1.016 RESID 255 (T): N 108.544 108.544 112.730 -4.186 RESID 255 (T): HA 4.470 4.470 4.395 0.075 RESID 255 (T): C 177.022 177.022 172.409 4.613 RESID 255 (T): CA 61.930 61.930 61.222 0.708 RESID 255 (T): CB 70.834 70.834 70.366 0.468 RESID 255 (T): H 7.520 7.520 7.563 -0.043 RESID 256 (Q): N 119.130 119.130 121.179 -2.049 RESID 256 (Q): HA 4.800 4.800 4.608 0.192 RESID 256 (Q): C 174.198 174.198 173.954 0.244 RESID 256 (Q): CA 54.135 54.135 55.546 -1.411 RESID 256 (Q): CB 32.473 32.473 30.891 1.582 RESID 256 (Q): H 8.101 8.101 8.511 -0.409 RESID 257 (E): N 123.271 123.271 122.203 1.068 RESID 257 (E): HA 4.770 4.770 4.661 0.109 RESID 257 (E): C 175.326 175.326 174.609 0.717 RESID 257 (E): CA 57.743 57.743 54.659 3.084 RESID 257 (E): CB 29.486 29.486 32.497 -3.011 RESID 257 (E): H 9.027 9.027 8.402 0.625 RESID 258 (C): N 121.396 121.396 121.828 -0.432 RESID 258 (C): HA 5.250 5.250 5.439 -0.189 RESID 258 (C): C 172.121 172.121 172.977 -0.856 RESID 258 (C): CA 57.103 57.103 56.742 0.361 RESID 258 (C): CB 31.443 31.443 30.699 0.744 RESID 258 (C): H 8.492 8.492 8.269 0.223 RESID 259 (A): N 121.396 121.396 128.796 -7.400 RESID 259 (A): HA 5.613 5.613 4.794 0.819 RESID 259 (A): C 175.788 175.788 175.363 0.425 RESID 259 (A): CA 50.116 50.116 50.529 -0.413 RESID 259 (A): CB 23.616 23.616 22.170 1.446 RESID 259 (A): H 9.405 9.405 8.550 0.855 RESID 260 (I): N 118.552 118.552 122.532 -3.980 RESID 260 (I): HA 5.087 5.087 4.577 0.510 RESID 260 (I): C 176.096 176.096 175.028 1.068 RESID 260 (I): CA 59.478 59.478 58.545 0.933 RESID 260 (I): CB 39.922 39.922 39.004 0.918 RESID 260 (I): H 8.916 8.916 8.980 -0.064 RESID 261 (V): N 130.115 130.115 123.271 6.844 RESID 261 (V): HA 4.241 4.241 5.209 -0.968 RESID 261 (V): C 172.916 172.916 174.719 -1.803 RESID 261 (V): CA 61.259 61.259 59.015 2.244 RESID 261 (V): CB 33.399 33.399 33.801 -0.402 RESID 261 (V): H 8.961 8.961 9.061 -0.100 RESID 262 (E): N 127.615 127.615 126.683 0.932 RESID 262 (E): HA 5.036 5.036 4.581 0.455 RESID 262 (E): C 175.173 175.173 175.222 -0.049 RESID 262 (E): CA 54.089 54.089 54.223 -0.134 RESID 262 (E): CB 33.073 33.073 31.175 1.898 RESID 262 (E): H 8.582 8.582 8.595 -0.013 RESID 263 (F): N 126.365 126.365 123.850 2.515 RESID 263 (F): HA 4.750 4.750 4.875 -0.125 RESID 263 (F): C 175.608 175.608 177.191 -1.583 RESID 263 (F): CA 58.154 58.154 56.552 1.602 RESID 263 (F): CB 40.900 40.900 40.252 0.648 RESID 263 (F): H 8.881 8.881 8.247 0.634 RESID 264 (E): N 119.130 119.130 119.201 -0.071 RESID 264 (E): HA 4.036 4.036 4.280 -0.244 RESID 264 (E): C 177.096 177.096 176.220 0.876 RESID 264 (E): CA 59.798 59.798 59.263 0.535 RESID 264 (E): CB 30.464 30.464 30.601 -0.137 RESID 264 (E): H 8.202 8.202 9.110 -0.908 RESID 265 (E): N 115.771 115.771 114.353 1.418 RESID 265 (E): HA 4.830 4.830 4.554 0.276 RESID 265 (E): C 176.762 176.762 175.871 0.891 RESID 265 (E): CA 53.861 53.861 55.637 -1.776 RESID 265 (E): CB 31.769 31.769 32.940 -1.171 RESID 265 (E): H 8.793 8.793 7.760 1.033 RESID 266 (V): N 123.818 123.818 123.380 0.438 RESID 266 (V): HA 3.572 3.572 3.892 -0.320 RESID 266 (V): C 177.096 177.096 177.142 -0.046 RESID 266 (V): CA 65.690 65.690 64.878 0.812 RESID 266 (V): CB 31.443 31.443 31.640 -0.197 RESID 266 (V): H 8.857 8.857 8.740 0.117 RESID 267 (E): N 117.919 117.919 119.353 -1.434 RESID 267 (E): HA 3.794 3.794 4.105 -0.311 RESID 267 (E): C 178.326 178.326 178.361 -0.035 RESID 267 (E): CA 60.346 60.346 59.612 0.734 RESID 267 (E): CB 28.834 28.834 29.097 -0.263 RESID 267 (E): H 8.935 8.935 8.943 -0.008 RESID 268 (A): N 120.068 120.068 122.846 -2.778 RESID 268 (A): HA 3.861 3.861 4.205 -0.344 RESID 268 (A): C 177.249 177.249 178.842 -1.593 RESID 268 (A): CA 54.683 54.683 54.734 -0.051 RESID 268 (A): CB 20.355 20.355 18.555 1.800 RESID 268 (A): H 6.609 6.609 7.574 -0.965 RESID 269 (A): N 119.794 119.794 121.667 -1.873 RESID 269 (A): HA 2.975 2.975 3.894 -0.919 RESID 269 (A): C 179.249 179.249 179.534 -0.285 RESID 269 (A): CA 54.683 54.683 55.239 -0.556 RESID 269 (A): CB 17.746 17.746 18.933 -1.188 RESID 269 (A): H 6.555 6.555 7.574 -1.019 RESID 270 (I): N 116.982 116.982 115.820 1.162 RESID 270 (I): HA 3.534 3.534 3.717 -0.183 RESID 270 (I): C 178.660 178.660 177.468 1.192 RESID 270 (I): CA 65.507 65.507 64.482 1.025 RESID 270 (I): CB 37.965 37.965 37.225 0.740 RESID 270 (I): H 8.000 8.000 8.772 -0.772 RESID 271 (K): N 119.794 119.794 120.676 -0.882 RESID 271 (K): HA 3.945 3.945 3.894 0.051 RESID 271 (K): C 179.377 179.377 178.132 1.245 RESID 271 (K): CA 59.204 59.204 58.895 0.309 RESID 271 (K): CB 32.095 32.095 31.899 0.196 RESID 271 (K): H 7.625 7.625 7.354 0.271 RESID 272 (A): N 123.818 123.818 120.017 3.801 RESID 272 (A): HA 2.546 2.546 3.602 -1.056 RESID 272 (A): C 175.121 175.121 179.181 -4.060 RESID 272 (A): CA 54.691 54.691 53.818 0.873 RESID 272 (A): CB 20.028 20.028 16.945 3.083 RESID 272 (A): H 8.074 8.074 7.427 0.647 RESID 273 (H): N 118.193 118.193 119.464 -1.271 RESID 273 (H): HA 3.809 3.809 4.066 -0.257 RESID 273 (H): C 176.839 176.839 177.400 -0.561 RESID 273 (H): CA 60.620 60.620 60.399 0.221 RESID 273 (H): CB 30.464 30.464 29.836 0.628 RESID 273 (H): H 8.235 8.235 8.589 -0.354 RESID 274 (E): N 117.919 117.919 118.948 -1.029 RESID 274 (E): HA 3.688 3.688 3.840 -0.152 RESID 274 (E): C 179.454 179.454 178.807 0.647 RESID 274 (E): CA 59.570 59.570 59.727 -0.158 RESID 274 (E): CB 29.160 29.160 29.445 -0.284 RESID 274 (E): H 8.402 8.402 7.830 0.572 RESID 275 (F): N 120.459 120.459 120.470 -0.011 RESID 275 (F): HA 4.306 4.306 4.101 0.205 RESID 275 (F): C 177.249 177.249 177.297 -0.048 RESID 275 (F): CA 60.620 60.620 60.947 -0.327 RESID 275 (F): CB 39.596 39.596 38.847 0.749 RESID 275 (F): H 7.875 7.875 7.467 0.408 RESID 276 (M): N 117.646 117.646 119.746 -2.100 RESID 276 (M): HA 4.149 4.149 3.891 0.258 RESID 276 (M): C 175.429 175.429 178.017 -2.588 RESID 276 (M): CA 55.870 55.870 59.608 -3.738 RESID 276 (M): CB 30.138 30.138 33.216 -3.078 RESID 276 (M): H 7.911 7.911 8.095 -0.184 RESID 277 (I): N 121.052 121.052 115.504 5.548 RESID 277 (I): HA 3.729 3.729 3.594 0.135 RESID 277 (I): C 178.513 178.513 176.962 1.551 RESID 277 (I): CA 64.548 64.548 64.306 0.242 RESID 277 (I): CB 37.313 37.313 37.333 -0.020 RESID 277 (I): H 8.040 8.040 8.291 -0.251 RESID 278 (T): N 114.489 114.489 113.690 0.799 RESID 278 (T): HA 3.995 3.995 4.021 -0.026 RESID 278 (T): C 175.198 175.198 177.267 -2.069 RESID 278 (T): CA 65.324 65.324 65.826 -0.503 RESID 278 (T): CB 69.110 69.110 68.593 0.517 RESID 278 (T): H 7.565 7.565 8.159 -0.594 RESID 279 (E): N 121.005 121.005 120.770 0.235 RESID 279 (E): HA 4.134 4.134 4.098 0.036 RESID 279 (E): C 173.814 173.814 177.412 -3.598 RESID 279 (E): CA 57.651 57.651 58.439 -0.788 RESID 279 (E): CB 29.486 29.486 29.233 0.253 RESID 279 (E): H 7.920 7.920 7.476 0.444 RESID 280 (S): N 112.567 112.567 112.837 -0.270 RESID 280 (S): HA 4.212 4.212 4.470 -0.258 RESID 280 (S): C 177.813 177.813 174.008 3.805 RESID 280 (S): CA 56.480 56.480 58.016 -1.536 RESID 280 (S): CB 65.295 65.295 63.397 1.898 RESID 280 (S): H 7.565 7.565 7.472 0.093 RESID 281 (Q): N 120.732 120.732 120.619 0.113 RESID 281 (Q): HA 4.212 4.212 4.198 0.014 RESID 281 (Q): C 176.660 176.660 177.992 -1.332 RESID 281 (Q): CA 56.555 56.555 57.490 -0.935 RESID 281 (Q): CB 27.855 27.855 29.238 -1.383 RESID 281 (Q): H 7.522 7.522 7.060 0.462 RESID 282 (G): N 111.364 111.364 114.693 -3.329 RESID 282 (G): C 173.608 173.608 174.062 -0.454 RESID 282 (G): CA 45.466 45.466 45.622 -0.156 RESID 282 (G): H 8.518 8.518 8.815 -0.297 RESID 283 (K): N 118.583 118.583 122.053 -3.470 RESID 283 (K): C 175.480 175.480 175.791 -0.311 RESID 283 (K): CA 55.596 55.596 54.943 0.653 RESID 283 (K): CB 33.755 33.755 34.253 -0.498 RESID 283 (K): H 7.599 7.599 7.891 -0.292 RESID 284 (E): N 120.068 120.068 121.308 -1.240 RESID 284 (E): HA 4.323 4.323 4.408 -0.085 RESID 284 (E): CA 56.327 56.327 56.068 0.259 RESID 284 (E): CB 29.486 29.486 27.960 1.526 RESID 284 (E): H 8.374 8.374 8.695 -0.321 RESID 285 (N): N 120.068 120.068 118.241 1.827 RESID 285 (N): HA 4.660 4.660 5.137 -0.477 RESID 285 (N): C 174.596 174.596 174.497 0.099 RESID 285 (N): CA 51.440 51.440 51.747 -0.307 RESID 285 (N): CB 41.226 41.226 41.894 -0.668 RESID 285 (N): H 7.949 7.949 7.660 0.289 RESID 286 (M): N 119.130 119.130 120.802 -1.672 RESID 286 (M): HA 4.398 4.398 4.113 0.285 RESID 286 (M): C 173.429 173.429 174.528 -1.099 RESID 286 (M): CA 56.236 56.236 57.382 -1.146 RESID 286 (M): CB 33.725 33.725 32.312 1.413 RESID 286 (M): H 8.199 8.199 8.806 -0.607 RESID 287 (K): N 119.130 119.130 124.959 -5.829 RESID 287 (K): HA 4.444 4.444 4.400 0.044 RESID 287 (K): C 174.070 174.070 172.762 1.308 RESID 287 (K): CA 54.500 54.500 54.533 -0.033 RESID 287 (K): CB 36.660 36.660 36.866 -0.206 RESID 287 (K): H 7.693 7.693 8.693 -1.000 RESID 288 (A): N 117.646 117.646 125.440 -7.794 RESID 288 (A): HA 5.800 5.800 5.099 0.701 RESID 288 (A): C 176.147 176.147 175.506 0.641 RESID 288 (A): CA 50.527 50.527 49.745 0.782 RESID 288 (A): CB 24.268 24.268 21.968 2.300 RESID 288 (A): H 8.194 8.194 8.119 0.075 RESID 289 (V): N 116.982 116.982 121.757 -4.775 RESID 289 (V): HA 4.600 4.600 4.754 -0.154 RESID 289 (V): C 173.634 173.634 174.049 -0.415 RESID 289 (V): CA 59.935 59.935 60.064 -0.129 RESID 289 (V): CB 35.682 35.682 36.562 -0.880 RESID 289 (V): H 9.084 9.084 8.401 0.683 RESID 290 (L): N 127.295 127.295 127.080 0.215 RESID 290 (L): HA 4.400 4.400 4.544 -0.144 RESID 290 (L): C 176.403 176.403 176.302 0.101 RESID 290 (L): CA 54.363 54.363 54.891 -0.527 RESID 290 (L): CB 41.552 41.552 42.368 -0.816 RESID 290 (L): H 7.734 7.734 8.442 -0.708 RESID 291 (I): N 126.084 126.084 126.262 -0.178 RESID 291 (I): HA 3.810 3.810 4.419 -0.609 RESID 291 (I): C 176.711 176.711 174.568 2.143 RESID 291 (I): CA 62.219 62.219 59.659 2.560 RESID 291 (I): CB 37.639 37.639 39.496 -1.857 RESID 291 (I): H 8.189 8.189 8.920 -0.731 RESID 292 (G): N 115.427 115.427 114.726 0.701 RESID 292 (G): C 173.751 173.751 173.424 0.327 RESID 292 (G): CA 45.199 45.199 44.785 0.414 RESID 292 (G): H 8.358 8.358 8.491 -0.133 RESID 293 (M): N 119.521 119.521 118.953 0.568 RESID 293 (M): C 175.814 175.814 174.937 0.877 RESID 293 (M): CA 55.231 55.231 54.438 0.793 RESID 293 (M): CB 33.114 33.114 34.371 -1.257 RESID 293 (M): H 8.286 8.286 7.896 0.390 RESID 294 (K): CA 54.135 54.135 54.956 -0.822 RESID 294 (K): CB 32.313 32.313 34.090 -1.777 RESID 294 (K): H 8.297 8.297 8.767 -0.470 N HA C CA CB H RESID 182 (P): ----- -0.160 -0.926 -0.503 -0.244 ----- RESID 183 (S): 0.769 -0.127 -1.769 -0.239 -0.430 -0.497 RESID 184 (K): -3.607 -0.133 3.430 -0.478 0.917 -0.557 RESID 185 (M): 0.060 0.199 -1.236 0.427 -1.003 0.536 RESID 186 (L): 1.795 -0.700 0.392 -0.008 -0.658 0.911 RESID 187 (L): 5.680 -0.915 -0.710 1.179 -2.341 0.330 RESID 188 (V): 7.484 0.415 -0.509 -0.137 0.586 1.166 RESID 189 (Y): 1.077 -0.576 -2.172 1.149 -2.840 -0.018 RESID 190 (D): 1.600 0.040 2.096 0.371 -0.276 -0.004 RESID 191 (L): -4.409 -0.868 0.358 0.597 -0.544 0.145 RESID 192 (Y): -9.301 -0.097 -0.544 -1.970 -2.105 -0.656 RESID 193 (L): 0.838 0.070 1.819 0.462 -0.250 -0.637 RESID 194 (S): -3.993 0.161 ----- -1.687 0.818 0.085 RESID 195 (P): ----- 0.108 -1.275 -0.549 0.121 ----- RESID 196 (K): -0.397 -0.128 0.163 0.178 0.392 -0.736 RESID 197 (L): -0.777 -0.085 -1.267 -2.150 -1.409 -0.268 RESID 198 (W): 1.163 0.170 1.679 0.701 -0.196 -0.341 RESID 199 (A): -0.523 0.649 -0.504 0.723 -0.241 0.952 RESID 200 (L): 0.785 -0.193 0.413 1.062 -1.247 0.305 RESID 201 (A): -2.078 -0.130 1.418 -0.751 0.071 0.269 RESID 202 (T): -5.333 -0.298 ----- 2.203 -0.991 -0.456 RESID 206 (N): ----- 0.013 ----- -0.917 2.407 ----- RESID 207 (G): ----- ----- -0.446 -0.291 ----- ----- RESID 208 (R): 0.788 ----- -0.842 -2.110 2.031 0.433 RESID 209 (V): -0.718 -0.023 -1.081 -0.487 -1.660 -0.689 RESID 210 (Q): 2.898 -0.086 -0.899 -0.177 -0.264 -0.192 RESID 211 (E): 0.310 ----- -1.253 0.265 5.238 0.109 RESID 212 (K): -0.785 -0.117 0.291 -0.692 -0.263 0.186 RESID 213 (V): 3.770 -0.285 -0.141 1.295 0.308 -0.329 RESID 214 (M): -1.844 -0.247 -1.547 1.542 -2.626 0.660 RESID 215 (E): -0.819 -0.342 -0.681 0.193 -0.291 0.738 RESID 216 (H): -0.362 -0.068 -0.552 0.932 0.182 -0.065 RESID 217 (L): -2.001 -0.339 ----- -0.078 0.052 -0.363 RESID 218 (L): 1.842 0.185 -1.606 2.531 -1.735 1.381 RESID 219 (K): -4.634 -0.033 -0.244 -1.006 -0.142 0.274 RESID 220 (L): -0.767 -0.110 0.453 -0.826 0.087 0.679 RESID 221 (F): -2.024 2.203 1.171 2.544 0.710 -0.813 RESID 222 (G): 2.024 ----- -0.682 0.232 ----- 0.890 RESID 223 (T): -5.364 -0.395 -0.185 -0.968 -0.427 -0.789 RESID 224 (F): 0.429 -0.475 1.124 4.113 -0.276 0.356 RESID 225 (G): -2.915 ----- -3.460 -0.336 ----- 0.441 RESID 226 (V): -6.518 -0.044 0.577 0.729 -0.091 -0.133 RESID 227 (I): 7.040 -0.576 -9.500 0.424 -0.064 0.480 RESID 228 (S): -0.024 -0.033 1.949 -0.479 0.658 -0.272 RESID 229 (S): -2.021 0.546 -0.178 -0.809 0.025 0.062 RESID 230 (V): -3.852 -0.063 -1.796 -0.460 1.446 -0.418 RESID 231 (R): -4.037 0.502 -0.228 -0.457 3.207 -0.836 RESID 232 (I): 0.314 0.195 0.422 -1.584 -0.424 0.043 RESID 233 (L): 4.872 -0.122 -0.630 -0.140 -1.141 0.605 RESID 234 (K): -2.110 -0.031 ----- 0.449 0.543 -0.107 RESID 235 (P): ----- -0.313 -0.385 -0.179 0.546 ----- RESID 236 (G): 2.842 ----- -0.013 -0.485 ----- -0.135 RESID 237 (R): -0.742 -0.377 0.544 1.361 -0.816 -0.378 RESID 238 (E): 0.434 -0.395 1.311 0.890 -0.210 0.152 RESID 239 (L): -0.621 -0.186 ----- 0.629 -0.240 0.213 RESID 240 (P): ----- -0.258 ----- 2.846 2.907 ----- RESID 241 (P): ----- ----- -0.086 -0.639 0.116 ----- RESID 242 (D): -2.131 -0.173 ----- -0.825 -1.353 0.070 RESID 243 (I): 0.509 -0.135 -0.348 -2.333 -0.555 -0.150 RESID 244 (R): 1.717 -0.220 0.210 0.522 -0.150 -0.608 RESID 245 (R): -2.383 ----- ----- 0.286 ----- 0.131 RESID 246 (I): -6.763 0.462 0.627 -1.014 0.321 -0.038 RESID 247 (S): 0.445 0.827 -0.925 0.372 0.149 -0.540 RESID 248 (S): 0.755 -0.107 0.467 0.610 -0.215 0.142 RESID 249 (R): -1.620 0.206 -2.783 -0.631 0.146 0.231 RESID 250 (Y): 2.447 -0.025 ----- 2.325 2.324 0.470 RESID 251 (S): ----- -0.236 0.836 0.974 -0.350 ----- RESID 252 (Q): -3.946 -0.203 1.714 2.584 -2.941 0.358 RESID 253 (V): -2.971 -0.479 -0.063 3.002 -0.149 -0.805 RESID 254 (G): 5.572 ----- 0.667 -1.310 ----- 1.016 RESID 255 (T): -4.186 0.075 4.613 0.708 0.468 -0.043 RESID 256 (Q): -2.049 0.192 0.244 -1.411 1.582 -0.409 RESID 257 (E): 1.068 0.109 0.717 3.084 -3.011 0.625 RESID 258 (C): -0.432 -0.189 -0.856 0.361 0.744 0.223 RESID 259 (A): -7.400 0.819 0.425 -0.413 1.446 0.855 RESID 260 (I): -3.980 0.510 1.068 0.933 0.918 -0.064 RESID 261 (V): 6.844 -0.968 -1.803 2.244 -0.402 -0.100 RESID 262 (E): 0.932 0.455 -0.049 -0.134 1.898 -0.013 RESID 263 (F): 2.515 -0.125 -1.583 1.602 0.648 0.634 RESID 264 (E): -0.071 -0.244 0.876 0.535 -0.137 -0.908 RESID 265 (E): 1.418 0.276 0.891 -1.776 -1.171 1.033 RESID 266 (V): 0.438 -0.320 -0.046 0.812 -0.197 0.117 RESID 267 (E): -1.434 -0.311 -0.035 0.734 -0.263 -0.008 RESID 268 (A): -2.778 -0.344 -1.593 -0.051 1.800 -0.965 RESID 269 (A): -1.873 -0.919 -0.285 -0.556 -1.188 -1.019 RESID 270 (I): 1.162 -0.183 1.192 1.025 0.740 -0.772 RESID 271 (K): -0.882 0.051 1.245 0.309 0.196 0.271 RESID 272 (A): 3.801 -1.056 -4.060 0.873 3.083 0.647 RESID 273 (H): -1.271 -0.257 -0.561 0.221 0.628 -0.354 RESID 274 (E): -1.029 -0.152 0.647 -0.158 -0.284 0.572 RESID 275 (F): -0.011 0.205 -0.048 -0.327 0.749 0.408 RESID 276 (M): -2.100 0.258 -2.588 -3.738 -3.078 -0.184 RESID 277 (I): 5.548 0.135 1.551 0.242 -0.020 -0.251 RESID 278 (T): 0.799 -0.026 -2.069 -0.503 0.517 -0.594 RESID 279 (E): 0.235 0.036 -3.598 -0.788 0.253 0.444 RESID 280 (S): -0.270 -0.258 3.805 -1.536 1.898 0.093 RESID 281 (Q): 0.113 0.014 -1.332 -0.935 -1.383 0.462 RESID 282 (G): -3.329 ----- -0.454 -0.156 ----- -0.297 RESID 283 (K): -3.470 ----- -0.311 0.653 -0.498 -0.292 RESID 284 (E): -1.240 -0.085 ----- 0.259 1.526 -0.321 RESID 285 (N): 1.827 -0.477 0.099 -0.307 -0.668 0.289 RESID 286 (M): -1.672 0.285 -1.099 -1.146 1.413 -0.607 RESID 287 (K): -5.829 0.044 1.308 -0.033 -0.206 -1.000 RESID 288 (A): -7.794 0.701 0.641 0.782 2.300 0.075 RESID 289 (V): -4.775 -0.154 -0.415 -0.129 -0.880 0.683 RESID 290 (L): 0.215 -0.144 0.101 -0.527 -0.816 -0.708 RESID 291 (I): -0.178 -0.609 2.143 2.560 -1.857 -0.731 RESID 292 (G): 0.701 ----- 0.327 0.414 ----- -0.133 RESID 293 (M): 0.568 ----- 0.877 0.793 -1.257 0.390 RESID 294 (K): ----- ----- ----- -0.822 -1.777 -0.470 DATA CS_STAT_INFO N RMS: 3.176 ppm Count: 102 Average Difference: 0.596 +/- 3.135 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 109 Average Difference: 0.033 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.705 ppm Count: 98 Average Difference: 0.177 +/- 1.705 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 111 Average Difference: -0.156 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 103 Average Difference: 0.008 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 103 Average Difference: -0.003 +/- 0.536 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 123.464 0.354 RESID 181 (L): HA 4.556 4.556 4.746 -0.190 RESID 181 (L): CA 54.450 54.450 53.928 0.522 RESID 181 (L): CB 41.878 41.878 41.557 0.321 RESID 181 (L): H 8.061 8.061 7.871 0.190 RESID 182 (P): HA 4.314 4.314 4.482 -0.168 RESID 182 (P): C 175.737 175.737 176.567 -0.830 RESID 182 (P): CA 63.022 63.022 63.942 -0.920 RESID 182 (P): CB 32.040 32.040 32.156 -0.116 RESID 183 (S): N 115.771 115.771 114.429 1.342 RESID 183 (S): HA 4.518 4.518 4.659 -0.141 RESID 183 (S): C 171.762 171.762 172.561 -0.799 RESID 183 (S): CA 57.560 57.560 58.003 -0.443 RESID 183 (S): CB 65.372 65.372 65.218 0.154 RESID 183 (S): H 7.681 7.681 7.871 -0.190 RESID 184 (K): N 115.030 115.030 119.539 -4.509 RESID 184 (K): HA 4.245 4.245 4.846 -0.601 RESID 184 (K): C 177.540 177.540 174.276 3.264 RESID 184 (K): CA 56.158 56.158 56.253 -0.095 RESID 184 (K): CB 32.747 32.747 32.347 0.400 RESID 184 (K): H 7.898 7.898 8.505 -0.607 RESID 185 (M): N 120.834 120.834 117.706 3.128 RESID 185 (M): HA 5.000 5.000 4.980 0.020 RESID 185 (M): C 172.762 172.762 173.495 -0.733 RESID 185 (M): CA 55.185 55.185 54.501 0.684 RESID 185 (M): CB 36.008 36.008 36.170 -0.162 RESID 185 (M): H 8.481 8.481 7.961 0.520 RESID 186 (L): N 124.482 124.482 122.177 2.305 RESID 186 (L): HA 4.770 4.770 5.335 -0.565 RESID 186 (L): C 174.660 174.660 174.619 0.041 RESID 186 (L): CA 53.267 53.267 53.938 -0.671 RESID 186 (L): CB 45.792 45.792 45.688 0.104 RESID 186 (L): H 8.988 8.988 8.257 0.731 RESID 187 (L): N 127.927 127.927 126.936 0.991 RESID 187 (L): HA 4.900 4.900 5.652 -0.752 RESID 187 (L): C 174.660 174.660 175.161 -0.501 RESID 187 (L): CA 53.952 53.952 53.070 0.882 RESID 187 (L): CB 42.857 42.857 46.020 -3.163 RESID 187 (L): H 8.913 8.913 8.956 -0.043 RESID 188 (V): N 127.959 127.959 122.793 5.166 RESID 188 (V): HA 5.089 5.089 5.028 0.061 RESID 188 (V): C 174.814 174.814 176.000 -1.186 RESID 188 (V): CA 60.750 60.750 60.617 0.133 RESID 188 (V): CB 33.073 33.073 32.839 0.234 RESID 188 (V): H 9.606 9.606 9.199 0.407 RESID 189 (Y): N 123.271 123.271 119.769 3.502 RESID 189 (Y): HA 5.052 5.052 5.055 -0.003 RESID 189 (Y): C 172.609 172.609 176.336 -3.727 RESID 189 (Y): CA 55.825 55.825 56.066 -0.241 RESID 189 (Y): CB 38.943 38.943 41.873 -2.930 RESID 189 (Y): H 9.002 9.002 9.155 -0.153 RESID 190 (D): N 120.068 120.068 121.211 -1.143 RESID 190 (D): HA 4.382 4.382 4.355 0.027 RESID 190 (D): C 176.790 176.790 176.441 0.349 RESID 190 (D): CA 55.733 55.733 55.943 -0.210 RESID 190 (D): CB 38.617 38.617 39.835 -1.218 RESID 190 (D): H 9.198 9.198 9.028 0.170 RESID 191 (L): N 113.315 113.315 120.455 -7.140 RESID 191 (L): HA 3.521 3.521 4.429 -0.908 RESID 191 (L): C 178.121 178.121 177.299 0.822 RESID 191 (L): CA 58.199 58.199 57.367 0.832 RESID 191 (L): CB 41.878 41.878 41.878 -0.000 RESID 191 (L): H 8.081 8.081 8.089 -0.008 RESID 192 (Y): N 110.419 110.419 119.701 -9.282 RESID 192 (Y): HA 4.270 4.270 4.258 0.012 RESID 192 (Y): C 175.506 175.506 176.017 -0.511 RESID 192 (Y): CA 58.291 58.291 60.858 -2.567 RESID 192 (Y): CB 36.008 36.008 38.117 -2.109 RESID 192 (Y): H 7.736 7.736 8.233 -0.497 RESID 193 (L): N 118.193 118.193 116.501 1.692 RESID 193 (L): HA 4.224 4.224 4.114 0.110 RESID 193 (L): C 177.967 177.967 176.350 1.617 RESID 193 (L): CA 54.865 54.865 54.622 0.243 RESID 193 (L): CB 41.226 41.226 40.437 0.790 RESID 193 (L): H 7.306 7.306 7.867 -0.561 RESID 194 (S): N 113.458 113.458 115.430 -1.972 RESID 194 (S): HA 4.900 4.900 4.787 0.113 RESID 194 (S): CA 55.011 55.011 56.330 -1.319 RESID 194 (S): CB 64.197 64.197 64.420 -0.223 RESID 194 (S): H 7.501 7.501 7.385 0.116 RESID 195 (P): HA 4.195 4.195 4.479 -0.283 RESID 195 (P): C 175.762 175.762 177.827 -2.065 RESID 195 (P): CA 64.441 64.441 65.679 -1.238 RESID 195 (P): CB 31.769 31.769 31.925 -0.156 RESID 196 (K): N 115.802 115.802 115.160 0.642 RESID 196 (K): HA 4.045 4.045 4.121 -0.076 RESID 196 (K): C 177.513 177.513 178.172 -0.659 RESID 196 (K): CA 57.575 57.575 58.145 -0.570 RESID 196 (K): CB 32.095 32.095 31.965 0.130 RESID 196 (K): H 7.687 7.687 8.183 -0.496 RESID 197 (L): N 117.646 117.646 119.190 -1.544 RESID 197 (L): HA 4.130 4.130 4.172 -0.042 RESID 197 (L): C 177.865 177.865 178.002 -0.137 RESID 197 (L): CA 55.596 55.596 57.435 -1.839 RESID 197 (L): CB 41.552 41.552 42.628 -1.076 RESID 197 (L): H 7.414 7.414 7.261 0.153 RESID 198 (W): N 119.794 119.794 120.220 -0.426 RESID 198 (W): HA 4.474 4.474 4.293 0.181 RESID 198 (W): C 177.813 177.813 176.997 0.816 RESID 198 (W): CA 59.204 59.204 59.650 -0.446 RESID 198 (W): CB 28.834 28.834 29.760 -0.926 RESID 198 (W): H 7.758 7.758 8.806 -1.048 RESID 199 (A): N 120.459 120.459 121.080 -0.621 RESID 199 (A): HA 3.924 3.924 3.338 0.586 RESID 199 (A): C 177.201 177.201 178.197 -0.996 RESID 199 (A): CA 53.587 53.587 53.320 0.267 RESID 199 (A): CB 18.072 18.072 18.259 -0.187 RESID 199 (A): H 7.777 7.777 7.506 0.271 RESID 200 (L): N 117.255 117.255 117.847 -0.592 RESID 200 (L): HA 4.151 4.151 4.128 0.023 RESID 200 (L): C 176.813 176.813 176.247 0.566 RESID 200 (L): CA 55.322 55.322 54.936 0.386 RESID 200 (L): CB 41.878 41.878 42.638 -0.760 RESID 200 (L): H 7.697 7.697 7.905 -0.208 RESID 201 (A): N 121.005 121.005 119.283 1.722 RESID 201 (A): HA 4.052 4.052 4.115 -0.063 RESID 201 (A): C 178.326 178.326 175.940 2.386 RESID 201 (A): CA 52.491 52.491 52.853 -0.362 RESID 201 (A): CB 19.050 19.050 18.350 0.700 RESID 201 (A): H 7.540 7.540 7.678 -0.138 RESID 202 (T): N 113.505 113.505 113.388 0.117 RESID 202 (T): HA 4.387 4.387 4.782 -0.395 RESID 202 (T): CA 60.118 60.118 58.919 1.199 RESID 202 (T): CB 69.218 69.218 70.219 -1.001 RESID 202 (T): H 7.554 7.554 8.184 -0.630 RESID 206 (N): HA 4.760 4.760 4.651 0.109 RESID 206 (N): CA 52.530 52.530 55.127 -2.597 RESID 206 (N): CB 41.380 41.380 38.744 2.636 RESID 207 (G): C 173.788 173.788 174.473 -0.685 RESID 207 (G): CA 45.097 45.097 44.725 0.372 RESID 208 (R): N 120.021 120.021 119.760 0.261 RESID 208 (R): C 176.737 176.737 177.891 -1.154 RESID 208 (R): CA 54.980 54.980 57.558 -2.578 RESID 208 (R): CB 33.065 33.065 30.814 2.251 RESID 208 (R): H 8.282 8.282 8.085 0.197 RESID 209 (V): N 120.068 120.068 119.702 0.366 RESID 209 (V): HA 3.751 3.751 3.659 0.092 RESID 209 (V): C 176.839 176.839 178.137 -1.298 RESID 209 (V): CA 65.005 65.005 66.643 -1.638 RESID 209 (V): CB 30.138 30.138 31.650 -1.512 RESID 209 (V): H 8.003 8.003 8.724 -0.721 RESID 210 (Q): N 121.364 121.364 119.278 2.086 RESID 210 (Q): HA 3.990 3.990 4.070 -0.080 RESID 210 (Q): C 177.608 177.608 178.349 -0.741 RESID 210 (Q): CA 59.707 59.707 59.474 0.233 RESID 210 (Q): CB 27.855 27.855 28.446 -0.591 RESID 210 (Q): H 8.416 8.416 8.549 -0.133 RESID 211 (E): N 119.489 119.489 119.848 -0.359 RESID 211 (E): C 177.788 177.788 178.999 -1.211 RESID 211 (E): CA 59.387 59.387 59.544 -0.156 RESID 211 (E): CB 34.930 34.930 29.553 5.377 RESID 211 (E): H 8.258 8.258 8.187 0.071 RESID 212 (K): N 118.864 118.864 119.461 -0.597 RESID 212 (K): HA 3.934 3.934 4.058 -0.124 RESID 212 (K): C 179.249 179.249 179.123 0.126 RESID 212 (K): CA 59.296 59.296 59.779 -0.483 RESID 212 (K): CB 32.421 32.421 32.531 -0.110 RESID 212 (K): H 7.765 7.765 7.575 0.190 RESID 213 (V): N 121.662 121.662 115.504 6.158 RESID 213 (V): HA 3.505 3.505 3.797 -0.292 RESID 213 (V): C 177.634 177.634 177.621 0.013 RESID 213 (V): CA 66.905 66.905 66.094 0.811 RESID 213 (V): CB 31.443 31.443 31.703 -0.260 RESID 213 (V): H 8.085 8.085 7.751 0.334 RESID 214 (M): N 117.927 117.927 120.576 -2.649 RESID 214 (M): HA 3.676 3.676 3.899 -0.223 RESID 214 (M): C 176.813 176.813 178.402 -1.589 RESID 214 (M): CA 61.112 61.112 59.322 1.790 RESID 214 (M): CB 29.812 29.812 32.518 -2.706 RESID 214 (M): H 8.297 8.297 7.866 0.431 RESID 215 (E): N 117.912 117.912 118.447 -0.535 RESID 215 (E): HA 3.674 3.674 3.966 -0.292 RESID 215 (E): C 178.224 178.224 178.915 -0.691 RESID 215 (E): CA 59.707 59.707 59.706 0.000 RESID 215 (E): CB 29.160 29.160 29.629 -0.469 RESID 215 (E): H 8.405 8.405 8.028 0.377 RESID 216 (H): N 118.381 118.381 118.635 -0.254 RESID 216 (H): HA 4.234 4.234 4.295 -0.061 RESID 216 (H): C 177.506 177.506 178.130 -0.624 RESID 216 (H): CA 60.031 60.031 59.563 0.468 RESID 216 (H): CB 30.464 30.464 30.189 0.275 RESID 216 (H): H 7.967 7.967 7.729 0.238 RESID 217 (L): N 117.209 117.209 119.391 -2.182 RESID 217 (L): HA 3.890 3.890 4.193 -0.303 RESID 217 (L): CA 57.895 57.895 57.780 0.115 RESID 217 (L): CB 41.552 41.552 41.412 0.140 RESID 217 (L): H 8.273 8.273 8.586 -0.313 RESID 218 (L): N 122.302 122.302 118.980 3.322 RESID 218 (L): HA 4.009 4.009 3.799 0.210 RESID 218 (L): C 177.096 177.096 178.509 -1.413 RESID 218 (L): CA 60.750 60.750 58.961 1.789 RESID 218 (L): CB 39.269 39.269 41.665 -2.396 RESID 218 (L): H 9.017 9.017 7.532 1.485 RESID 219 (K): N 112.614 112.614 118.753 -6.139 RESID 219 (K): HA 3.858 3.858 3.989 -0.131 RESID 219 (K): C 179.121 179.121 179.180 -0.059 RESID 219 (K): CA 58.573 58.573 59.535 -0.962 RESID 219 (K): CB 32.095 32.095 32.201 -0.106 RESID 219 (K): H 7.581 7.581 7.512 0.069 RESID 220 (L): N 120.068 120.068 121.350 -1.282 RESID 220 (L): HA 3.812 3.812 4.058 -0.246 RESID 220 (L): C 178.711 178.711 179.190 -0.479 RESID 220 (L): CA 57.423 57.423 57.960 -0.537 RESID 220 (L): CB 42.531 42.531 42.444 0.087 RESID 220 (L): H 8.175 8.175 7.529 0.646 RESID 221 (F): N 112.614 112.614 117.169 -4.555 RESID 221 (F): HA 4.880 4.880 3.391 1.489 RESID 221 (F): C 177.788 177.788 177.334 0.454 RESID 221 (F): CA 61.077 61.077 59.772 1.305 RESID 221 (F): CB 38.291 38.291 38.462 -0.171 RESID 221 (F): H 8.298 8.298 9.072 -0.774 RESID 222 (G): N 109.176 109.176 106.665 2.511 RESID 222 (G): C 174.890 174.890 175.254 -0.364 RESID 222 (G): CA 46.118 46.118 46.909 -0.791 RESID 222 (G): H 8.115 8.115 8.309 -0.194 RESID 223 (T): N 111.083 111.083 115.265 -4.182 RESID 223 (T): HA 3.722 3.722 3.963 -0.241 RESID 223 (T): C 175.378 175.378 175.706 -0.328 RESID 223 (T): CA 63.863 63.863 64.510 -0.647 RESID 223 (T): CB 68.684 68.684 68.835 -0.151 RESID 223 (T): H 6.838 6.838 7.589 -0.751 RESID 224 (F): N 118.193 118.193 116.419 1.774 RESID 224 (F): HA 4.208 4.208 4.690 -0.482 RESID 224 (F): C 175.198 175.198 174.788 0.410 RESID 224 (F): CA 60.026 60.026 56.521 3.505 RESID 224 (F): CB 39.269 39.269 39.441 -0.173 RESID 224 (F): H 7.551 7.551 6.783 0.768 RESID 225 (G): N 104.176 104.176 105.733 -1.557 RESID 225 (G): C 170.167 170.167 171.944 -1.777 RESID 225 (G): CA 44.487 44.487 44.970 -0.483 RESID 225 (G): H 7.402 7.402 7.242 0.160 RESID 226 (V): N 116.708 116.708 117.166 -0.458 RESID 226 (V): HA 3.904 3.904 4.616 -0.712 RESID 226 (V): C 177.044 177.044 174.866 2.178 RESID 226 (V): CA 64.045 64.045 60.912 3.133 RESID 226 (V): CB 32.421 32.421 33.578 -1.157 RESID 226 (V): H 8.049 8.049 8.366 -0.317 RESID 227 (I): N 131.052 131.052 125.186 5.866 RESID 227 (I): HA 4.026 4.026 4.410 -0.384 RESID 227 (I): C 166.403 166.403 175.805 -9.402 RESID 227 (I): CA 60.848 60.848 60.714 0.134 RESID 227 (I): CB 39.596 39.596 37.910 1.685 RESID 227 (I): H 8.704 8.704 8.548 0.156 RESID 228 (S): N 122.302 122.302 123.073 -0.771 RESID 228 (S): HA 4.400 4.400 4.361 0.039 RESID 228 (S): C 176.147 176.147 174.577 1.570 RESID 228 (S): CA 59.492 59.492 59.987 -0.495 RESID 228 (S): CB 64.649 64.649 63.969 0.680 RESID 228 (S): H 8.995 8.995 9.094 -0.099 RESID 229 (S): N 112.301 112.301 113.384 -1.083 RESID 229 (S): HA 5.201 5.201 4.481 0.720 RESID 229 (S): C 171.891 171.891 171.728 0.163 RESID 229 (S): CA 57.651 57.651 58.193 -0.542 RESID 229 (S): CB 65.159 65.159 64.202 0.957 RESID 229 (S): H 7.565 7.565 7.362 0.203 RESID 230 (V): N 120.457 120.457 124.550 -4.093 RESID 230 (V): HA 4.950 4.950 4.742 0.208 RESID 230 (V): C 172.891 172.891 175.221 -2.330 RESID 230 (V): CA 60.848 60.848 61.299 -0.451 RESID 230 (V): CB 35.030 35.030 33.183 1.847 RESID 230 (V): H 8.145 8.145 8.561 -0.416 RESID 231 (R): N 124.802 124.802 128.508 -3.706 RESID 231 (R): HA 5.161 5.161 4.620 0.541 RESID 231 (R): C 174.634 174.634 175.079 -0.445 RESID 231 (R): CA 54.317 54.317 54.846 -0.529 RESID 231 (R): CB 34.704 34.704 30.598 4.106 RESID 231 (R): H 8.307 8.307 9.285 -0.978 RESID 232 (I): N 124.177 124.177 122.055 2.122 RESID 232 (I): HA 4.720 4.720 4.622 0.098 RESID 232 (I): C 175.403 175.403 174.694 0.709 RESID 232 (I): CA 58.216 58.216 59.807 -1.591 RESID 232 (I): CB 37.965 37.965 39.166 -1.201 RESID 232 (I): H 8.624 8.624 8.508 0.116 RESID 233 (L): N 130.150 130.150 125.898 4.252 RESID 233 (L): HA 4.730 4.730 4.875 -0.145 RESID 233 (L): C 175.096 175.096 175.990 -0.894 RESID 233 (L): CA 53.404 53.404 53.355 0.049 RESID 233 (L): CB 42.205 42.205 43.401 -1.196 RESID 233 (L): H 9.283 9.283 8.814 0.469 RESID 234 (K): N 123.239 123.239 122.278 0.961 RESID 234 (K): HA 4.639 4.639 4.745 -0.106 RESID 234 (K): CA 53.404 53.404 52.737 0.667 RESID 234 (K): CB 33.399 33.399 30.870 2.529 RESID 234 (K): H 8.420 8.420 8.577 -0.157 RESID 235 (P): HA 3.893 3.893 4.206 -0.313 RESID 235 (P): C 177.019 177.019 177.493 -0.474 RESID 235 (P): CA 63.550 63.550 63.459 0.091 RESID 235 (P): CB 32.747 32.747 31.870 0.877 RESID 236 (G): N 110.426 110.426 107.972 2.454 RESID 236 (G): C 174.112 174.112 174.311 -0.199 RESID 236 (G): CA 45.466 45.466 45.921 -0.455 RESID 236 (G): H 8.623 8.623 8.696 -0.073 RESID 237 (R): N 118.583 118.583 119.272 -0.689 RESID 237 (R): HA 4.113 4.113 4.475 -0.362 RESID 237 (R): C 176.096 176.096 175.436 0.660 RESID 237 (R): CA 56.820 56.820 56.067 0.753 RESID 237 (R): CB 31.116 31.116 32.397 -1.281 RESID 237 (R): H 7.355 7.355 7.965 -0.610 RESID 238 (E): N 122.334 122.334 121.440 0.894 RESID 238 (E): HA 4.059 4.059 4.479 -0.420 RESID 238 (E): C 176.455 176.455 174.760 1.695 RESID 238 (E): CA 57.012 57.012 56.020 0.992 RESID 238 (E): CB 29.812 29.812 30.832 -1.020 RESID 238 (E): H 8.593 8.593 8.325 0.268 RESID 239 (L): N 126.357 126.357 127.160 -0.803 RESID 239 (L): HA 4.650 4.650 4.788 -0.138 RESID 239 (L): CA 52.125 52.125 51.567 0.558 RESID 239 (L): CB 43.183 43.183 43.631 -0.448 RESID 239 (L): H 8.577 8.577 8.400 0.177 RESID 240 (P): HA 4.261 4.261 4.639 -0.378 RESID 240 (P): CA 65.000 65.000 62.014 2.986 RESID 240 (P): CB 34.052 34.052 31.131 2.921 RESID 241 (P): C 178.352 178.352 178.583 -0.231 RESID 241 (P): CA 65.470 65.470 65.800 -0.330 RESID 241 (P): CB 31.830 31.830 31.765 0.066 RESID 242 (D): N 115.107 115.107 116.684 -1.577 RESID 242 (D): HA 4.286 4.286 4.466 -0.180 RESID 242 (D): CA 56.555 56.555 57.325 -0.770 RESID 242 (D): CB 39.269 39.269 40.843 -1.574 RESID 242 (D): H 8.947 8.947 8.708 0.239 RESID 243 (I): N 117.646 117.646 116.289 1.357 RESID 243 (I): HA 4.036 4.036 4.247 -0.211 RESID 243 (I): C 177.737 177.737 177.554 0.183 RESID 243 (I): CA 60.437 60.437 61.365 -0.928 RESID 243 (I): CB 36.660 36.660 37.053 -0.393 RESID 243 (I): H 7.340 7.340 7.955 -0.615 RESID 244 (R): N 122.334 122.334 121.501 0.833 RESID 244 (R): HA 3.808 3.808 3.915 -0.107 RESID 244 (R): C 178.608 178.608 178.638 -0.030 RESID 244 (R): CA 59.752 59.752 60.051 -0.299 RESID 244 (R): CB 29.486 29.486 30.187 -0.701 RESID 244 (R): H 8.208 8.208 8.581 -0.373 RESID 245 (R): N 115.739 115.739 116.468 -0.729 RESID 245 (R): CA 58.885 58.885 58.358 0.527 RESID 245 (R): H 7.732 7.732 7.639 0.093 RESID 246 (I): N 113.896 113.896 117.138 -3.242 RESID 246 (I): HA 4.330 4.330 3.978 0.352 RESID 246 (I): C 177.557 177.557 177.249 0.308 RESID 246 (I): CA 62.858 62.858 63.432 -0.574 RESID 246 (I): CB 38.617 38.617 38.644 -0.027 RESID 246 (I): H 7.475 7.475 7.495 -0.020 RESID 247 (S): N 116.318 116.318 115.299 1.019 RESID 247 (S): HA 4.166 4.166 2.933 1.233 RESID 247 (S): C 175.173 175.173 176.150 -0.977 RESID 247 (S): CA 61.305 61.305 60.708 0.597 RESID 247 (S): CB 62.915 62.915 62.600 0.315 RESID 247 (S): H 7.880 7.880 8.071 -0.191 RESID 248 (S): N 115.771 115.771 114.882 0.889 RESID 248 (S): HA 4.115 4.115 4.207 -0.092 RESID 248 (S): C 174.839 174.839 175.207 -0.368 RESID 248 (S): CA 60.666 60.666 60.028 0.638 RESID 248 (S): CB 62.702 62.702 63.094 -0.392 RESID 248 (S): H 7.752 7.752 7.667 0.085 RESID 249 (R): N 119.130 119.130 119.547 -0.417 RESID 249 (R): HA 4.350 4.350 4.321 0.029 RESID 249 (R): C 175.275 175.275 177.603 -2.328 RESID 249 (R): CA 56.464 56.464 57.100 -0.636 RESID 249 (R): CB 30.764 30.764 31.516 -0.752 RESID 249 (R): H 7.372 7.372 7.143 0.229 RESID 250 (Y): N 119.130 119.130 118.173 0.957 RESID 250 (Y): HA 4.620 4.620 4.729 -0.109 RESID 250 (Y): CA 56.647 56.647 53.954 2.693 RESID 250 (Y): CB 37.965 37.965 35.967 1.998 RESID 250 (Y): H 7.530 7.530 7.163 0.367 RESID 251 (S): HA 4.100 4.100 4.339 -0.239 RESID 251 (S): C 175.583 175.583 174.916 0.667 RESID 251 (S): CA 60.670 60.670 59.756 0.914 RESID 251 (S): CB 62.700 62.700 63.198 -0.498 RESID 252 (Q): N 121.396 121.396 125.651 -4.255 RESID 252 (Q): HA 4.140 4.140 4.374 -0.234 RESID 252 (Q): C 177.480 177.480 175.548 1.932 RESID 252 (Q): CA 59.204 59.204 56.579 2.625 RESID 252 (Q): CB 26.877 26.877 29.899 -3.022 RESID 252 (Q): H 9.316 9.316 9.006 0.310 RESID 253 (V): N 117.255 117.255 120.004 -2.749 RESID 253 (V): HA 3.768 3.768 4.238 -0.470 RESID 253 (V): C 176.352 176.352 177.083 -0.731 RESID 253 (V): CA 64.639 64.639 62.956 1.683 RESID 253 (V): CB 30.464 30.464 31.912 -1.448 RESID 253 (V): H 7.540 7.540 8.122 -0.582 RESID 254 (G): N 113.552 113.552 108.421 5.131 RESID 254 (G): C 174.705 174.705 174.181 0.524 RESID 254 (G): CA 44.813 44.813 46.130 -1.317 RESID 254 (G): H 8.972 8.972 8.318 0.654 RESID 255 (T): N 108.544 108.544 112.382 -3.838 RESID 255 (T): HA 4.470 4.470 4.547 -0.077 RESID 255 (T): C 177.022 177.022 172.780 4.242 RESID 255 (T): CA 61.930 61.930 60.440 1.490 RESID 255 (T): CB 70.834 70.834 70.265 0.569 RESID 255 (T): H 7.520 7.520 7.643 -0.123 RESID 256 (Q): N 119.130 119.130 120.591 -1.461 RESID 256 (Q): HA 4.800 4.800 4.727 0.073 RESID 256 (Q): C 174.198 174.198 174.086 0.112 RESID 256 (Q): CA 54.135 54.135 55.170 -1.035 RESID 256 (Q): CB 32.473 32.473 30.666 1.807 RESID 256 (Q): H 8.101 8.101 8.430 -0.329 RESID 257 (E): N 123.271 123.271 123.853 -0.582 RESID 257 (E): HA 4.770 4.770 4.521 0.249 RESID 257 (E): C 175.326 175.326 174.392 0.934 RESID 257 (E): CA 57.743 57.743 55.912 1.831 RESID 257 (E): CB 29.486 29.486 32.456 -2.970 RESID 257 (E): H 9.027 9.027 8.494 0.533 RESID 258 (C): N 121.396 121.396 122.947 -1.551 RESID 258 (C): HA 5.250 5.250 5.387 -0.137 RESID 258 (C): C 172.121 172.121 173.300 -1.179 RESID 258 (C): CA 57.103 57.103 55.693 1.410 RESID 258 (C): CB 31.443 31.443 32.005 -0.562 RESID 258 (C): H 8.492 8.492 8.216 0.276 RESID 259 (A): N 121.396 121.396 124.410 -3.014 RESID 259 (A): HA 5.613 5.613 5.053 0.560 RESID 259 (A): C 175.788 175.788 175.454 0.334 RESID 259 (A): CA 50.116 50.116 50.639 -0.523 RESID 259 (A): CB 23.616 23.616 22.632 0.984 RESID 259 (A): H 9.405 9.405 8.400 1.005 RESID 260 (I): N 118.552 118.552 122.534 -3.982 RESID 260 (I): HA 5.087 5.087 4.776 0.311 RESID 260 (I): C 176.096 176.096 175.134 0.962 RESID 260 (I): CA 59.478 59.478 60.272 -0.794 RESID 260 (I): CB 39.922 39.922 39.621 0.301 RESID 260 (I): H 8.916 8.916 9.121 -0.205 RESID 261 (V): N 130.115 130.115 122.877 7.238 RESID 261 (V): HA 4.241 4.241 5.091 -0.850 RESID 261 (V): C 172.916 172.916 174.882 -1.966 RESID 261 (V): CA 61.259 61.259 59.520 1.739 RESID 261 (V): CB 33.399 33.399 34.486 -1.087 RESID 261 (V): H 8.961 8.961 9.113 -0.152 RESID 262 (E): N 127.615 127.615 123.003 4.612 RESID 262 (E): HA 5.036 5.036 4.634 0.402 RESID 262 (E): C 175.173 175.173 175.026 0.147 RESID 262 (E): CA 54.089 54.089 54.667 -0.578 RESID 262 (E): CB 33.073 33.073 32.162 0.911 RESID 262 (E): H 8.582 8.582 8.082 0.500 RESID 263 (F): N 126.365 126.365 123.116 3.249 RESID 263 (F): HA 4.750 4.750 5.099 -0.349 RESID 263 (F): C 175.608 175.608 176.997 -1.389 RESID 263 (F): CA 58.154 58.154 57.471 0.683 RESID 263 (F): CB 40.900 40.900 40.372 0.528 RESID 263 (F): H 8.881 8.881 8.603 0.278 RESID 264 (E): N 119.130 119.130 119.426 -0.296 RESID 264 (E): HA 4.036 4.036 4.190 -0.154 RESID 264 (E): C 177.096 177.096 176.615 0.481 RESID 264 (E): CA 59.798 59.798 58.926 0.872 RESID 264 (E): CB 30.464 30.464 30.622 -0.158 RESID 264 (E): H 8.202 8.202 8.642 -0.440 RESID 265 (E): N 115.771 115.771 115.850 -0.079 RESID 265 (E): HA 4.830 4.830 4.509 0.321 RESID 265 (E): C 176.762 176.762 175.310 1.452 RESID 265 (E): CA 53.861 53.861 55.555 -1.694 RESID 265 (E): CB 31.769 31.769 32.101 -0.332 RESID 265 (E): H 8.793 8.793 7.932 0.861 RESID 266 (V): N 123.818 123.818 125.418 -1.600 RESID 266 (V): HA 3.572 3.572 3.748 -0.176 RESID 266 (V): C 177.096 177.096 177.155 -0.059 RESID 266 (V): CA 65.690 65.690 65.371 0.319 RESID 266 (V): CB 31.443 31.443 32.340 -0.897 RESID 266 (V): H 8.857 8.857 8.772 0.085 RESID 267 (E): N 117.919 117.919 119.226 -1.307 RESID 267 (E): HA 3.794 3.794 3.892 -0.098 RESID 267 (E): C 178.326 178.326 178.212 0.114 RESID 267 (E): CA 60.346 60.346 59.752 0.594 RESID 267 (E): CB 28.834 28.834 29.168 -0.334 RESID 267 (E): H 8.935 8.935 8.455 0.480 RESID 268 (A): N 120.068 120.068 122.280 -2.212 RESID 268 (A): HA 3.861 3.861 3.894 -0.033 RESID 268 (A): C 177.249 177.249 179.311 -2.062 RESID 268 (A): CA 54.683 54.683 55.102 -0.419 RESID 268 (A): CB 20.355 20.355 18.102 2.253 RESID 268 (A): H 6.609 6.609 7.676 -1.067 RESID 269 (A): N 119.794 119.794 120.557 -0.763 RESID 269 (A): HA 2.975 2.975 3.621 -0.646 RESID 269 (A): C 179.249 179.249 179.498 -0.249 RESID 269 (A): CA 54.683 54.683 54.684 -0.002 RESID 269 (A): CB 17.746 17.746 18.088 -0.342 RESID 269 (A): H 6.555 6.555 7.413 -0.858 RESID 270 (I): N 116.982 116.982 118.141 -1.159 RESID 270 (I): HA 3.534 3.534 3.539 -0.005 RESID 270 (I): C 178.660 178.660 178.165 0.495 RESID 270 (I): CA 65.507 65.507 65.457 0.050 RESID 270 (I): CB 37.965 37.965 37.656 0.309 RESID 270 (I): H 8.000 8.000 8.025 -0.025 RESID 271 (K): N 119.794 119.794 119.866 -0.072 RESID 271 (K): HA 3.945 3.945 3.950 -0.005 RESID 271 (K): C 179.377 179.377 178.569 0.808 RESID 271 (K): CA 59.204 59.204 59.459 -0.255 RESID 271 (K): CB 32.095 32.095 32.333 -0.237 RESID 271 (K): H 7.625 7.625 7.471 0.154 RESID 272 (A): N 123.818 123.818 121.164 2.654 RESID 272 (A): HA 2.546 2.546 3.573 -1.027 RESID 272 (A): C 175.121 175.121 178.870 -3.749 RESID 272 (A): CA 54.691 54.691 54.444 0.247 RESID 272 (A): CB 20.028 20.028 16.489 3.539 RESID 272 (A): H 8.074 8.074 7.289 0.785 RESID 273 (H): N 118.193 118.193 119.097 -0.904 RESID 273 (H): HA 3.809 3.809 3.947 -0.138 RESID 273 (H): C 176.839 176.839 177.402 -0.563 RESID 273 (H): CA 60.620 60.620 60.755 -0.135 RESID 273 (H): CB 30.464 30.464 29.746 0.718 RESID 273 (H): H 8.235 8.235 8.764 -0.529 RESID 274 (E): N 117.919 117.919 118.300 -0.381 RESID 274 (E): HA 3.688 3.688 3.857 -0.169 RESID 274 (E): C 179.454 179.454 178.989 0.465 RESID 274 (E): CA 59.570 59.570 59.256 0.314 RESID 274 (E): CB 29.160 29.160 29.392 -0.232 RESID 274 (E): H 8.402 8.402 7.705 0.697 RESID 275 (F): N 120.459 120.459 120.178 0.281 RESID 275 (F): HA 4.306 4.306 4.178 0.128 RESID 275 (F): C 177.249 177.249 177.238 0.011 RESID 275 (F): CA 60.620 60.620 60.708 -0.088 RESID 275 (F): CB 39.596 39.596 39.178 0.418 RESID 275 (F): H 7.875 7.875 7.449 0.426 RESID 276 (M): N 117.646 117.646 120.189 -2.543 RESID 276 (M): HA 4.149 4.149 3.924 0.225 RESID 276 (M): C 175.429 175.429 178.216 -2.787 RESID 276 (M): CA 55.870 55.870 57.908 -2.038 RESID 276 (M): CB 30.138 30.138 32.724 -2.586 RESID 276 (M): H 7.911 7.911 8.232 -0.321 RESID 277 (I): N 121.052 121.052 116.733 4.319 RESID 277 (I): HA 3.729 3.729 3.608 0.121 RESID 277 (I): C 178.513 178.513 178.288 0.225 RESID 277 (I): CA 64.548 64.548 64.438 0.110 RESID 277 (I): CB 37.313 37.313 36.959 0.354 RESID 277 (I): H 8.040 8.040 8.388 -0.348 RESID 278 (T): N 114.489 114.489 114.543 -0.054 RESID 278 (T): HA 3.995 3.995 3.874 0.121 RESID 278 (T): C 175.198 175.198 175.118 0.080 RESID 278 (T): CA 65.324 65.324 66.427 -1.103 RESID 278 (T): CB 69.110 69.110 68.622 0.488 RESID 278 (T): H 7.565 7.565 7.736 -0.171 RESID 279 (E): N 121.005 121.005 118.865 2.140 RESID 279 (E): HA 4.134 4.134 4.021 0.113 RESID 279 (E): C 173.814 173.814 177.755 -3.941 RESID 279 (E): CA 57.651 57.651 58.133 -0.482 RESID 279 (E): CB 29.486 29.486 29.973 -0.486 RESID 279 (E): H 7.920 7.920 7.449 0.471 RESID 280 (S): N 112.567 112.567 113.976 -1.409 RESID 280 (S): HA 4.212 4.212 4.184 0.028 RESID 280 (S): C 177.813 177.813 175.620 2.193 RESID 280 (S): CA 56.480 56.480 60.140 -3.660 RESID 280 (S): CB 65.295 65.295 63.456 1.839 RESID 280 (S): H 7.565 7.565 8.030 -0.465 RESID 281 (Q): N 120.732 120.732 122.254 -1.522 RESID 281 (Q): HA 4.212 4.212 4.049 0.163 RESID 281 (Q): C 176.660 176.660 177.011 -0.351 RESID 281 (Q): CA 56.555 56.555 57.704 -1.149 RESID 281 (Q): CB 27.855 27.855 28.869 -1.014 RESID 281 (Q): H 7.522 7.522 7.494 0.028 RESID 282 (G): N 111.364 111.364 110.807 0.557 RESID 282 (G): C 173.608 173.608 174.438 -0.830 RESID 282 (G): CA 45.466 45.466 45.193 0.273 RESID 282 (G): H 8.518 8.518 8.538 -0.020 RESID 283 (K): N 118.583 118.583 121.084 -2.501 RESID 283 (K): C 175.480 175.480 174.949 0.531 RESID 283 (K): CA 55.596 55.596 54.901 0.695 RESID 283 (K): CB 33.755 33.755 34.431 -0.676 RESID 283 (K): H 7.599 7.599 7.470 0.129 RESID 284 (E): N 120.068 120.068 119.119 0.949 RESID 284 (E): HA 4.323 4.323 4.540 -0.217 RESID 284 (E): CA 56.327 56.327 55.710 0.617 RESID 284 (E): CB 29.486 29.486 29.181 0.305 RESID 284 (E): H 8.374 8.374 8.535 -0.161 RESID 285 (N): N 120.068 120.068 116.841 3.227 RESID 285 (N): HA 4.660 4.660 4.970 -0.310 RESID 285 (N): C 174.596 174.596 174.793 -0.197 RESID 285 (N): CA 51.440 51.440 51.812 -0.372 RESID 285 (N): CB 41.226 41.226 41.676 -0.450 RESID 285 (N): H 7.949 7.949 7.591 0.358 RESID 286 (M): N 119.130 119.130 120.159 -1.029 RESID 286 (M): HA 4.398 4.398 4.560 -0.162 RESID 286 (M): C 173.429 173.429 175.455 -2.026 RESID 286 (M): CA 56.236 56.236 56.917 -0.681 RESID 286 (M): CB 33.725 33.725 32.615 1.110 RESID 286 (M): H 8.199 8.199 8.360 -0.161 RESID 287 (K): N 119.130 119.130 123.983 -4.853 RESID 287 (K): HA 4.444 4.444 4.448 -0.004 RESID 287 (K): C 174.070 174.070 174.012 0.058 RESID 287 (K): CA 54.500 54.500 54.407 0.093 RESID 287 (K): CB 36.660 36.660 36.148 0.512 RESID 287 (K): H 7.693 7.693 7.956 -0.263 RESID 288 (A): N 117.646 117.646 121.768 -4.122 RESID 288 (A): HA 5.800 5.800 5.497 0.303 RESID 288 (A): C 176.147 176.147 175.038 1.109 RESID 288 (A): CA 50.527 50.527 50.175 0.352 RESID 288 (A): CB 24.268 24.268 22.404 1.864 RESID 288 (A): H 8.194 8.194 7.980 0.214 RESID 289 (V): N 116.982 116.982 118.607 -1.625 RESID 289 (V): HA 4.600 4.600 4.800 -0.200 RESID 289 (V): C 173.634 173.634 174.069 -0.435 RESID 289 (V): CA 59.935 59.935 60.778 -0.843 RESID 289 (V): CB 35.682 35.682 36.852 -1.170 RESID 289 (V): H 9.084 9.084 8.839 0.245 RESID 290 (L): N 127.295 127.295 126.995 0.300 RESID 290 (L): HA 4.400 4.400 4.532 -0.132 RESID 290 (L): C 176.403 176.403 176.131 0.272 RESID 290 (L): CA 54.363 54.363 54.121 0.242 RESID 290 (L): CB 41.552 41.552 42.370 -0.818 RESID 290 (L): H 7.734 7.734 8.301 -0.567 RESID 291 (I): N 126.084 126.084 123.908 2.176 RESID 291 (I): HA 3.810 3.810 4.267 -0.457 RESID 291 (I): C 176.711 176.711 176.015 0.696 RESID 291 (I): CA 62.219 62.219 60.041 2.178 RESID 291 (I): CB 37.639 37.639 36.625 1.014 RESID 291 (I): H 8.189 8.189 8.934 -0.745 RESID 292 (G): N 115.427 115.427 112.806 2.621 RESID 292 (G): C 173.751 173.751 174.704 -0.953 RESID 292 (G): CA 45.199 45.199 45.082 0.117 RESID 292 (G): H 8.358 8.358 7.808 0.550 RESID 293 (M): N 119.521 119.521 117.327 2.194 RESID 293 (M): C 175.814 175.814 175.295 0.519 RESID 293 (M): CA 55.231 55.231 57.734 -2.503 RESID 293 (M): CB 33.114 33.114 32.541 0.573 RESID 293 (M): H 8.286 8.286 8.575 -0.289 RESID 294 (K): CA 54.135 54.135 54.219 -0.084 RESID 294 (K): CB 32.313 32.313 34.716 -2.403 RESID 294 (K): H 8.297 8.297 8.391 -0.094 N HA C CA CB H RESID 182 (P): ----- -0.168 -0.830 -0.920 -0.116 ----- RESID 183 (S): 1.342 -0.141 -0.799 -0.443 0.154 -0.190 RESID 184 (K): -4.509 -0.601 3.264 -0.095 0.400 -0.607 RESID 185 (M): 3.128 0.020 -0.733 0.684 -0.162 0.520 RESID 186 (L): 2.305 -0.565 0.041 -0.671 0.104 0.731 RESID 187 (L): 0.991 -0.752 -0.501 0.882 -3.163 -0.043 RESID 188 (V): 5.166 0.061 -1.186 0.133 0.234 0.407 RESID 189 (Y): 3.502 -0.003 -3.727 -0.241 -2.930 -0.153 RESID 190 (D): -1.143 0.027 0.349 -0.210 -1.218 0.170 RESID 191 (L): -7.140 -0.908 0.822 0.832 -0.000 -0.008 RESID 192 (Y): -9.282 0.012 -0.511 -2.567 -2.109 -0.497 RESID 193 (L): 1.692 0.110 1.617 0.243 0.790 -0.561 RESID 194 (S): -1.972 0.113 ----- -1.319 -0.223 0.116 RESID 195 (P): ----- -0.283 -2.065 -1.238 -0.156 ----- RESID 196 (K): 0.642 -0.076 -0.659 -0.570 0.130 -0.496 RESID 197 (L): -1.544 -0.042 -0.137 -1.839 -1.076 0.153 RESID 198 (W): -0.426 0.181 0.816 -0.446 -0.926 -1.048 RESID 199 (A): -0.621 0.586 -0.996 0.267 -0.187 0.271 RESID 200 (L): -0.592 0.023 0.566 0.386 -0.760 -0.208 RESID 201 (A): 1.722 -0.063 2.386 -0.362 0.700 -0.138 RESID 202 (T): 0.117 -0.395 ----- 1.199 -1.001 -0.630 RESID 206 (N): ----- 0.109 ----- -2.597 2.636 ----- RESID 207 (G): ----- ----- -0.685 0.372 ----- ----- RESID 208 (R): 0.261 ----- -1.154 -2.578 2.251 0.197 RESID 209 (V): 0.366 0.092 -1.298 -1.638 -1.512 -0.721 RESID 210 (Q): 2.086 -0.080 -0.741 0.233 -0.591 -0.133 RESID 211 (E): -0.359 ----- -1.211 -0.156 5.377 0.071 RESID 212 (K): -0.597 -0.124 0.126 -0.483 -0.110 0.190 RESID 213 (V): 6.158 -0.292 0.013 0.811 -0.260 0.334 RESID 214 (M): -2.649 -0.223 -1.589 1.790 -2.706 0.431 RESID 215 (E): -0.535 -0.292 -0.691 0.000 -0.469 0.377 RESID 216 (H): -0.254 -0.061 -0.624 0.468 0.275 0.238 RESID 217 (L): -2.182 -0.303 ----- 0.115 0.140 -0.313 RESID 218 (L): 3.322 0.210 -1.413 1.789 -2.396 1.485 RESID 219 (K): -6.139 -0.131 -0.059 -0.962 -0.106 0.069 RESID 220 (L): -1.282 -0.246 -0.479 -0.537 0.087 0.646 RESID 221 (F): -4.555 1.489 0.454 1.305 -0.171 -0.774 RESID 222 (G): 2.511 ----- -0.364 -0.791 ----- -0.194 RESID 223 (T): -4.182 -0.241 -0.328 -0.647 -0.151 -0.751 RESID 224 (F): 1.774 -0.482 0.410 3.505 -0.173 0.768 RESID 225 (G): -1.557 ----- -1.777 -0.483 ----- 0.160 RESID 226 (V): -0.458 -0.712 2.178 3.133 -1.157 -0.317 RESID 227 (I): 5.866 -0.384 -9.402 0.134 1.685 0.156 RESID 228 (S): -0.771 0.039 1.570 -0.495 0.680 -0.099 RESID 229 (S): -1.083 0.720 0.163 -0.542 0.957 0.203 RESID 230 (V): -4.093 0.208 -2.330 -0.451 1.847 -0.416 RESID 231 (R): -3.706 0.541 -0.445 -0.529 4.106 -0.978 RESID 232 (I): 2.122 0.098 0.709 -1.591 -1.201 0.116 RESID 233 (L): 4.252 -0.145 -0.894 0.049 -1.196 0.469 RESID 234 (K): 0.961 -0.106 ----- 0.667 2.529 -0.157 RESID 235 (P): ----- -0.313 -0.474 0.091 0.877 ----- RESID 236 (G): 2.454 ----- -0.199 -0.455 ----- -0.073 RESID 237 (R): -0.689 -0.362 0.660 0.753 -1.281 -0.610 RESID 238 (E): 0.894 -0.420 1.695 0.992 -1.020 0.268 RESID 239 (L): -0.803 -0.138 ----- 0.558 -0.448 0.177 RESID 240 (P): ----- -0.378 ----- 2.986 2.921 ----- RESID 241 (P): ----- ----- -0.231 -0.330 0.066 ----- RESID 242 (D): -1.577 -0.180 ----- -0.770 -1.574 0.239 RESID 243 (I): 1.357 -0.211 0.183 -0.928 -0.393 -0.615 RESID 244 (R): 0.833 -0.107 -0.030 -0.299 -0.701 -0.373 RESID 245 (R): -0.729 ----- ----- 0.527 ----- 0.093 RESID 246 (I): -3.242 0.352 0.308 -0.574 -0.027 -0.020 RESID 247 (S): 1.019 1.233 -0.977 0.597 0.315 -0.191 RESID 248 (S): 0.889 -0.092 -0.368 0.638 -0.392 0.085 RESID 249 (R): -0.417 0.029 -2.328 -0.636 -0.752 0.229 RESID 250 (Y): 0.957 -0.109 ----- 2.693 1.998 0.367 RESID 251 (S): ----- -0.239 0.667 0.914 -0.498 ----- RESID 252 (Q): -4.255 -0.234 1.932 2.625 -3.022 0.310 RESID 253 (V): -2.749 -0.470 -0.731 1.683 -1.448 -0.582 RESID 254 (G): 5.131 ----- 0.524 -1.317 ----- 0.654 RESID 255 (T): -3.838 -0.077 4.242 1.490 0.569 -0.123 RESID 256 (Q): -1.461 0.073 0.112 -1.035 1.807 -0.329 RESID 257 (E): -0.582 0.249 0.934 1.831 -2.970 0.533 RESID 258 (C): -1.551 -0.137 -1.179 1.410 -0.562 0.276 RESID 259 (A): -3.014 0.560 0.334 -0.523 0.984 1.005 RESID 260 (I): -3.982 0.311 0.962 -0.794 0.301 -0.205 RESID 261 (V): 7.238 -0.850 -1.966 1.739 -1.087 -0.152 RESID 262 (E): 4.612 0.402 0.147 -0.578 0.911 0.500 RESID 263 (F): 3.249 -0.349 -1.389 0.683 0.528 0.278 RESID 264 (E): -0.296 -0.154 0.481 0.872 -0.158 -0.440 RESID 265 (E): -0.079 0.321 1.452 -1.694 -0.332 0.861 RESID 266 (V): -1.600 -0.176 -0.059 0.319 -0.897 0.085 RESID 267 (E): -1.307 -0.098 0.114 0.594 -0.334 0.480 RESID 268 (A): -2.212 -0.033 -2.062 -0.419 2.253 -1.067 RESID 269 (A): -0.763 -0.646 -0.249 -0.002 -0.342 -0.858 RESID 270 (I): -1.159 -0.005 0.495 0.050 0.309 -0.025 RESID 271 (K): -0.072 -0.005 0.808 -0.255 -0.237 0.154 RESID 272 (A): 2.654 -1.027 -3.749 0.247 3.539 0.785 RESID 273 (H): -0.904 -0.138 -0.563 -0.135 0.718 -0.529 RESID 274 (E): -0.381 -0.169 0.465 0.314 -0.232 0.697 RESID 275 (F): 0.281 0.128 0.011 -0.088 0.418 0.426 RESID 276 (M): -2.543 0.225 -2.787 -2.038 -2.586 -0.321 RESID 277 (I): 4.319 0.121 0.225 0.110 0.354 -0.348 RESID 278 (T): -0.054 0.121 0.080 -1.103 0.488 -0.171 RESID 279 (E): 2.140 0.113 -3.941 -0.482 -0.486 0.471 RESID 280 (S): -1.409 0.028 2.193 -3.660 1.839 -0.465 RESID 281 (Q): -1.522 0.163 -0.351 -1.149 -1.014 0.028 RESID 282 (G): 0.557 ----- -0.830 0.273 ----- -0.020 RESID 283 (K): -2.501 ----- 0.531 0.695 -0.676 0.129 RESID 284 (E): 0.949 -0.217 ----- 0.617 0.305 -0.161 RESID 285 (N): 3.227 -0.310 -0.197 -0.372 -0.450 0.358 RESID 286 (M): -1.029 -0.162 -2.026 -0.681 1.110 -0.161 RESID 287 (K): -4.853 -0.004 0.058 0.093 0.512 -0.263 RESID 288 (A): -4.122 0.303 1.109 0.352 1.864 0.214 RESID 289 (V): -1.625 -0.200 -0.435 -0.843 -1.170 0.245 RESID 290 (L): 0.300 -0.132 0.272 0.242 -0.818 -0.567 RESID 291 (I): 2.176 -0.457 0.696 2.178 1.014 -0.745 RESID 292 (G): 2.621 ----- -0.953 0.117 ----- 0.550 RESID 293 (M): 2.194 ----- 0.519 -2.503 0.573 -0.289 RESID 294 (K): ----- ----- ----- -0.084 -2.403 -0.094 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 102 Average Difference: 0.179 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 109 Average Difference: 0.040 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.637 ppm Count: 98 Average Difference: 0.286 +/- 1.620 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 111 Average Difference: 0.003 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.448 ppm Count: 103 Average Difference: 0.025 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 103 Average Difference: 0.003 +/- 0.466 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 181 (L): N 123.818 123.818 124.316 -0.498 RESID 181 (L): HA 4.556 4.556 4.675 -0.119 RESID 181 (L): CA 54.450 54.450 53.665 0.785 RESID 181 (L): CB 41.878 41.878 42.293 -0.415 RESID 181 (L): H 8.061 8.061 8.422 -0.361 RESID 182 (P): HA 4.314 4.314 4.328 -0.014 RESID 182 (P): C 175.737 175.737 176.206 -0.469 RESID 182 (P): CA 63.022 63.022 64.070 -1.048 RESID 182 (P): CB 32.040 32.040 32.263 -0.223 RESID 183 (S): N 115.771 115.771 111.467 4.304 RESID 183 (S): HA 4.518 4.518 4.582 -0.064 RESID 183 (S): C 171.762 171.762 173.293 -1.531 RESID 183 (S): CA 57.560 57.560 58.262 -0.702 RESID 183 (S): CB 65.372 65.372 65.894 -0.521 RESID 183 (S): H 7.681 7.681 7.776 -0.095 RESID 184 (K): N 115.030 115.030 121.939 -6.909 RESID 184 (K): HA 4.245 4.245 4.450 -0.205 RESID 184 (K): C 177.540 177.540 174.658 2.882 RESID 184 (K): CA 56.158 56.158 57.073 -0.915 RESID 184 (K): CB 32.747 32.747 33.162 -0.415 RESID 184 (K): H 7.898 7.898 8.613 -0.715 RESID 185 (M): N 120.834 120.834 119.483 1.351 RESID 185 (M): HA 5.000 5.000 4.921 0.079 RESID 185 (M): C 172.762 172.762 174.064 -1.302 RESID 185 (M): CA 55.185 55.185 54.542 0.643 RESID 185 (M): CB 36.008 36.008 37.211 -1.203 RESID 185 (M): H 8.481 8.481 8.292 0.189 RESID 186 (L): N 124.482 124.482 122.563 1.919 RESID 186 (L): HA 4.770 4.770 5.334 -0.564 RESID 186 (L): C 174.660 174.660 174.339 0.321 RESID 186 (L): CA 53.267 53.267 53.226 0.041 RESID 186 (L): CB 45.792 45.792 46.211 -0.419 RESID 186 (L): H 8.988 8.988 8.817 0.171 RESID 187 (L): N 127.927 127.927 121.809 6.118 RESID 187 (L): HA 4.900 4.900 5.448 -0.548 RESID 187 (L): C 174.660 174.660 175.732 -1.072 RESID 187 (L): CA 53.952 53.952 53.149 0.803 RESID 187 (L): CB 42.857 42.857 44.312 -1.455 RESID 187 (L): H 8.913 8.913 9.090 -0.177 RESID 188 (V): N 127.959 127.959 117.814 10.145 RESID 188 (V): HA 5.089 5.089 4.884 0.205 RESID 188 (V): C 174.814 174.814 176.629 -1.815 RESID 188 (V): CA 60.750 60.750 62.241 -1.491 RESID 188 (V): CB 33.073 33.073 32.578 0.495 RESID 188 (V): H 9.606 9.606 8.809 0.797 RESID 189 (Y): N 123.271 123.271 119.796 3.475 RESID 189 (Y): HA 5.052 5.052 4.876 0.176 RESID 189 (Y): C 172.609 172.609 176.225 -3.616 RESID 189 (Y): CA 55.825 55.825 56.879 -1.054 RESID 189 (Y): CB 38.943 38.943 41.756 -2.813 RESID 189 (Y): H 9.002 9.002 9.096 -0.094 RESID 190 (D): N 120.068 120.068 122.100 -2.032 RESID 190 (D): HA 4.382 4.382 4.518 -0.136 RESID 190 (D): C 176.790 176.790 176.819 -0.029 RESID 190 (D): CA 55.733 55.733 55.945 -0.212 RESID 190 (D): CB 38.617 38.617 39.496 -0.879 RESID 190 (D): H 9.198 9.198 8.899 0.299 RESID 191 (L): N 113.315 113.315 117.483 -4.168 RESID 191 (L): HA 3.521 3.521 4.500 -0.979 RESID 191 (L): C 178.121 178.121 177.678 0.443 RESID 191 (L): CA 58.199 58.199 57.121 1.078 RESID 191 (L): CB 41.878 41.878 41.618 0.260 RESID 191 (L): H 8.081 8.081 7.645 0.436 RESID 192 (Y): N 110.419 110.419 117.278 -6.859 RESID 192 (Y): HA 4.270 4.270 4.480 -0.210 RESID 192 (Y): C 175.506 175.506 175.367 0.139 RESID 192 (Y): CA 58.291 58.291 57.718 0.574 RESID 192 (Y): CB 36.008 36.008 37.269 -1.261 RESID 192 (Y): H 7.736 7.736 8.273 -0.537 RESID 193 (L): N 118.193 118.193 118.444 -0.251 RESID 193 (L): HA 4.224 4.224 3.925 0.299 RESID 193 (L): C 177.967 177.967 176.178 1.789 RESID 193 (L): CA 54.865 54.865 53.844 1.021 RESID 193 (L): CB 41.226 41.226 41.766 -0.539 RESID 193 (L): H 7.306 7.306 7.827 -0.521 RESID 194 (S): N 113.458 113.458 115.026 -1.568 RESID 194 (S): HA 4.900 4.900 4.965 -0.065 RESID 194 (S): CA 55.011 55.011 55.477 -0.466 RESID 194 (S): CB 64.197 64.197 64.245 -0.048 RESID 194 (S): H 7.501 7.501 7.358 0.143 RESID 195 (P): HA 4.195 4.195 3.958 0.237 RESID 195 (P): C 175.762 175.762 177.798 -2.036 RESID 195 (P): CA 64.441 64.441 65.117 -0.676 RESID 195 (P): CB 31.769 31.769 31.771 -0.002 RESID 196 (K): N 115.802 115.802 115.827 -0.025 RESID 196 (K): HA 4.045 4.045 4.058 -0.013 RESID 196 (K): C 177.513 177.513 177.322 0.191 RESID 196 (K): CA 57.575 57.575 58.612 -1.037 RESID 196 (K): CB 32.095 32.095 31.936 0.159 RESID 196 (K): H 7.687 7.687 7.438 0.249 RESID 197 (L): N 117.646 117.646 119.594 -1.948 RESID 197 (L): HA 4.130 4.130 4.481 -0.351 RESID 197 (L): C 177.865 177.865 177.680 0.185 RESID 197 (L): CA 55.596 55.596 56.369 -0.773 RESID 197 (L): CB 41.552 41.552 43.233 -1.681 RESID 197 (L): H 7.414 7.414 7.601 -0.187 RESID 198 (W): N 119.794 119.794 118.952 0.842 RESID 198 (W): HA 4.474 4.474 4.525 -0.051 RESID 198 (W): C 177.813 177.813 176.875 0.938 RESID 198 (W): CA 59.204 59.204 58.804 0.400 RESID 198 (W): CB 28.834 28.834 29.012 -0.178 RESID 198 (W): H 7.758 7.758 8.403 -0.645 RESID 199 (A): N 120.459 120.459 121.601 -1.142 RESID 199 (A): HA 3.924 3.924 3.182 0.742 RESID 199 (A): C 177.201 177.201 178.111 -0.910 RESID 199 (A): CA 53.587 53.587 53.247 0.340 RESID 199 (A): CB 18.072 18.072 18.139 -0.066 RESID 199 (A): H 7.777 7.777 6.795 0.982 RESID 200 (L): N 117.255 117.255 117.677 -0.422 RESID 200 (L): HA 4.151 4.151 4.121 0.030 RESID 200 (L): C 176.813 176.813 175.698 1.115 RESID 200 (L): CA 55.322 55.322 54.416 0.906 RESID 200 (L): CB 41.878 41.878 42.725 -0.847 RESID 200 (L): H 7.697 7.697 7.657 0.040 RESID 201 (A): N 121.005 121.005 120.594 0.411 RESID 201 (A): HA 4.052 4.052 4.232 -0.180 RESID 201 (A): C 178.326 178.326 177.305 1.021 RESID 201 (A): CA 52.491 52.491 52.742 -0.251 RESID 201 (A): CB 19.050 19.050 18.029 1.021 RESID 201 (A): H 7.540 7.540 7.473 0.067 RESID 202 (T): N 113.505 113.505 119.399 -5.894 RESID 202 (T): HA 4.387 4.387 4.516 -0.129 RESID 202 (T): CA 60.118 60.118 60.403 -0.285 RESID 202 (T): CB 69.218 69.218 68.705 0.513 RESID 202 (T): H 7.554 7.554 8.289 -0.735 RESID 206 (N): HA 4.760 4.760 4.769 -0.009 RESID 206 (N): CA 52.530 52.530 53.774 -1.244 RESID 206 (N): CB 41.380 41.380 39.820 1.560 RESID 207 (G): C 173.788 173.788 173.767 0.021 RESID 207 (G): CA 45.097 45.097 44.454 0.643 RESID 208 (R): N 120.021 120.021 123.721 -3.700 RESID 208 (R): C 176.737 176.737 177.737 -1.000 RESID 208 (R): CA 54.980 54.980 56.746 -1.766 RESID 208 (R): CB 33.065 33.065 30.451 2.614 RESID 208 (R): H 8.282 8.282 8.063 0.219 RESID 209 (V): N 120.068 120.068 120.162 -0.094 RESID 209 (V): HA 3.751 3.751 3.742 0.009 RESID 209 (V): C 176.839 176.839 178.121 -1.282 RESID 209 (V): CA 65.005 65.005 66.085 -1.080 RESID 209 (V): CB 30.138 30.138 31.621 -1.483 RESID 209 (V): H 8.003 8.003 8.655 -0.652 RESID 210 (Q): N 121.364 121.364 118.360 3.004 RESID 210 (Q): HA 3.990 3.990 4.049 -0.059 RESID 210 (Q): C 177.608 177.608 178.446 -0.838 RESID 210 (Q): CA 59.707 59.707 59.636 0.071 RESID 210 (Q): CB 27.855 27.855 28.252 -0.397 RESID 210 (Q): H 8.416 8.416 8.465 -0.049 RESID 211 (E): N 119.489 119.489 119.496 -0.007 RESID 211 (E): C 177.788 177.788 178.614 -0.826 RESID 211 (E): CA 59.387 59.387 59.164 0.223 RESID 211 (E): CB 34.930 34.930 29.620 5.310 RESID 211 (E): H 8.258 8.258 8.318 -0.060 RESID 212 (K): N 118.864 118.864 120.190 -1.326 RESID 212 (K): HA 3.934 3.934 4.347 -0.413 RESID 212 (K): C 179.249 179.249 179.308 -0.059 RESID 212 (K): CA 59.296 59.296 59.634 -0.338 RESID 212 (K): CB 32.421 32.421 32.450 -0.029 RESID 212 (K): H 7.765 7.765 7.558 0.207 RESID 213 (V): N 121.662 121.662 118.636 3.026 RESID 213 (V): HA 3.505 3.505 3.748 -0.243 RESID 213 (V): C 177.634 177.634 177.909 -0.275 RESID 213 (V): CA 66.905 66.905 66.189 0.716 RESID 213 (V): CB 31.443 31.443 31.874 -0.431 RESID 213 (V): H 8.085 8.085 7.676 0.409 RESID 214 (M): N 117.927 117.927 119.286 -1.359 RESID 214 (M): HA 3.676 3.676 4.091 -0.415 RESID 214 (M): C 176.813 176.813 177.780 -0.967 RESID 214 (M): CA 61.112 61.112 58.774 2.338 RESID 214 (M): CB 29.812 29.812 32.493 -2.681 RESID 214 (M): H 8.297 8.297 7.391 0.906 RESID 215 (E): N 117.912 117.912 118.863 -0.951 RESID 215 (E): HA 3.674 3.674 3.929 -0.255 RESID 215 (E): C 178.224 178.224 178.863 -0.639 RESID 215 (E): CA 59.707 59.707 59.446 0.262 RESID 215 (E): CB 29.160 29.160 29.085 0.075 RESID 215 (E): H 8.405 8.405 8.413 -0.008 RESID 216 (H): N 118.381 118.381 119.669 -1.288 RESID 216 (H): HA 4.234 4.234 4.345 -0.111 RESID 216 (H): C 177.506 177.506 177.781 -0.275 RESID 216 (H): CA 60.031 60.031 59.852 0.179 RESID 216 (H): CB 30.464 30.464 29.927 0.537 RESID 216 (H): H 7.967 7.967 7.828 0.139 RESID 217 (L): N 117.209 117.209 120.372 -3.163 RESID 217 (L): HA 3.890 3.890 3.921 -0.031 RESID 217 (L): CA 57.895 57.895 58.227 -0.333 RESID 217 (L): CB 41.552 41.552 41.601 -0.049 RESID 217 (L): H 8.273 8.273 7.672 0.601 RESID 218 (L): N 122.302 122.302 119.613 2.689 RESID 218 (L): HA 4.009 4.009 3.761 0.248 RESID 218 (L): C 177.096 177.096 178.988 -1.892 RESID 218 (L): CA 60.750 60.750 58.327 2.423 RESID 218 (L): CB 39.269 39.269 41.609 -2.340 RESID 218 (L): H 9.017 9.017 7.524 1.493 RESID 219 (K): N 112.614 112.614 118.832 -6.218 RESID 219 (K): HA 3.858 3.858 3.983 -0.126 RESID 219 (K): C 179.121 179.121 178.966 0.155 RESID 219 (K): CA 58.573 58.573 59.041 -0.468 RESID 219 (K): CB 32.095 32.095 31.683 0.412 RESID 219 (K): H 7.581 7.581 7.410 0.171 RESID 220 (L): N 120.068 120.068 121.461 -1.393 RESID 220 (L): HA 3.812 3.812 4.128 -0.316 RESID 220 (L): C 178.711 178.711 178.933 -0.222 RESID 220 (L): CA 57.423 57.423 58.407 -0.984 RESID 220 (L): CB 42.531 42.531 42.466 0.065 RESID 220 (L): H 8.175 8.175 7.515 0.660 RESID 221 (F): N 112.614 112.614 116.899 -4.285 RESID 221 (F): HA 4.880 4.880 3.524 1.356 RESID 221 (F): C 177.788 177.788 177.775 0.013 RESID 221 (F): CA 61.077 61.077 59.297 1.780 RESID 221 (F): CB 38.291 38.291 38.399 -0.108 RESID 221 (F): H 8.298 8.298 9.202 -0.904 RESID 222 (G): N 109.176 109.176 106.359 2.817 RESID 222 (G): C 174.890 174.890 175.309 -0.419 RESID 222 (G): CA 46.118 46.118 46.720 -0.602 RESID 222 (G): H 8.115 8.115 8.324 -0.209 RESID 223 (T): N 111.083 111.083 114.414 -3.331 RESID 223 (T): HA 3.722 3.722 4.013 -0.291 RESID 223 (T): C 175.378 175.378 175.947 -0.569 RESID 223 (T): CA 63.863 63.863 64.462 -0.599 RESID 223 (T): CB 68.684 68.684 68.557 0.127 RESID 223 (T): H 6.838 6.838 7.575 -0.737 RESID 224 (F): N 118.193 118.193 118.930 -0.737 RESID 224 (F): HA 4.208 4.208 4.856 -0.648 RESID 224 (F): C 175.198 175.198 175.521 -0.323 RESID 224 (F): CA 60.026 60.026 56.851 3.175 RESID 224 (F): CB 39.269 39.269 39.493 -0.224 RESID 224 (F): H 7.551 7.551 7.092 0.459 RESID 225 (G): N 104.176 104.176 106.596 -2.420 RESID 225 (G): C 170.167 170.167 171.675 -1.508 RESID 225 (G): CA 44.487 44.487 45.259 -0.772 RESID 225 (G): H 7.402 7.402 7.242 0.160 RESID 226 (V): N 116.708 116.708 120.239 -3.531 RESID 226 (V): HA 3.904 3.904 4.554 -0.650 RESID 226 (V): C 177.044 177.044 175.505 1.539 RESID 226 (V): CA 64.045 64.045 60.395 3.650 RESID 226 (V): CB 32.421 32.421 34.374 -1.954 RESID 226 (V): H 8.049 8.049 8.381 -0.332 RESID 227 (I): N 131.052 131.052 124.943 6.109 RESID 227 (I): HA 4.026 4.026 4.212 -0.186 RESID 227 (I): C 166.403 166.403 175.489 -9.086 RESID 227 (I): CA 60.848 60.848 61.280 -0.432 RESID 227 (I): CB 39.596 39.596 38.147 1.449 RESID 227 (I): H 8.704 8.704 8.559 0.145 RESID 228 (S): N 122.302 122.302 122.612 -0.310 RESID 228 (S): HA 4.400 4.400 4.442 -0.042 RESID 228 (S): C 176.147 176.147 174.421 1.726 RESID 228 (S): CA 59.492 59.492 59.619 -0.127 RESID 228 (S): CB 64.649 64.649 64.069 0.580 RESID 228 (S): H 8.995 8.995 8.963 0.032 RESID 229 (S): N 112.301 112.301 114.316 -2.015 RESID 229 (S): HA 5.201 5.201 4.596 0.605 RESID 229 (S): C 171.891 171.891 172.038 -0.147 RESID 229 (S): CA 57.651 57.651 58.103 -0.452 RESID 229 (S): CB 65.159 65.159 66.011 -0.852 RESID 229 (S): H 7.565 7.565 7.507 0.058 RESID 230 (V): N 120.457 120.457 122.794 -2.337 RESID 230 (V): HA 4.950 4.950 4.846 0.104 RESID 230 (V): C 172.891 172.891 174.964 -2.073 RESID 230 (V): CA 60.848 60.848 61.011 -0.163 RESID 230 (V): CB 35.030 35.030 33.395 1.635 RESID 230 (V): H 8.145 8.145 8.515 -0.370 RESID 231 (R): N 124.802 124.802 128.628 -3.826 RESID 231 (R): HA 5.161 5.161 4.605 0.556 RESID 231 (R): C 174.634 174.634 174.782 -0.148 RESID 231 (R): CA 54.317 54.317 54.374 -0.057 RESID 231 (R): CB 34.704 34.704 31.547 3.157 RESID 231 (R): H 8.307 8.307 8.956 -0.649 RESID 232 (I): N 124.177 124.177 122.447 1.730 RESID 232 (I): HA 4.720 4.720 4.362 0.358 RESID 232 (I): C 175.403 175.403 174.611 0.792 RESID 232 (I): CA 58.216 58.216 59.666 -1.450 RESID 232 (I): CB 37.965 37.965 38.956 -0.991 RESID 232 (I): H 8.624 8.624 8.440 0.184 RESID 233 (L): N 130.150 130.150 124.485 5.665 RESID 233 (L): HA 4.730 4.730 4.874 -0.144 RESID 233 (L): C 175.096 175.096 175.649 -0.553 RESID 233 (L): CA 53.404 53.404 53.724 -0.320 RESID 233 (L): CB 42.205 42.205 43.863 -1.658 RESID 233 (L): H 9.283 9.283 8.758 0.525 RESID 234 (K): N 123.239 123.239 124.134 -0.895 RESID 234 (K): HA 4.639 4.639 4.461 0.178 RESID 234 (K): CA 53.404 53.404 54.462 -1.058 RESID 234 (K): CB 33.399 33.399 32.305 1.094 RESID 234 (K): H 8.420 8.420 8.594 -0.174 RESID 235 (P): HA 3.893 3.893 4.350 -0.457 RESID 235 (P): C 177.019 177.019 177.468 -0.449 RESID 235 (P): CA 63.550 63.550 63.017 0.533 RESID 235 (P): CB 32.747 32.747 31.887 0.860 RESID 236 (G): N 110.426 110.426 108.676 1.750 RESID 236 (G): C 174.112 174.112 174.082 0.030 RESID 236 (G): CA 45.466 45.466 45.561 -0.095 RESID 236 (G): H 8.623 8.623 8.799 -0.176 RESID 237 (R): N 118.583 118.583 120.285 -1.702 RESID 237 (R): HA 4.113 4.113 4.507 -0.394 RESID 237 (R): C 176.096 176.096 175.492 0.604 RESID 237 (R): CA 56.820 56.820 55.842 0.978 RESID 237 (R): CB 31.116 31.116 31.816 -0.700 RESID 237 (R): H 7.355 7.355 7.924 -0.569 RESID 238 (E): N 122.334 122.334 121.440 0.894 RESID 238 (E): HA 4.059 4.059 4.525 -0.466 RESID 238 (E): C 176.455 176.455 174.891 1.564 RESID 238 (E): CA 57.012 57.012 55.852 1.161 RESID 238 (E): CB 29.812 29.812 30.895 -1.083 RESID 238 (E): H 8.593 8.593 8.360 0.233 RESID 239 (L): N 126.357 126.357 125.605 0.752 RESID 239 (L): HA 4.650 4.650 4.745 -0.095 RESID 239 (L): CA 52.125 52.125 51.636 0.489 RESID 239 (L): CB 43.183 43.183 43.144 0.039 RESID 239 (L): H 8.577 8.577 8.386 0.191 RESID 240 (P): HA 4.261 4.261 4.650 -0.389 RESID 240 (P): CA 65.000 65.000 61.664 3.336 RESID 240 (P): CB 34.052 34.052 31.066 2.986 RESID 241 (P): C 178.352 178.352 178.493 -0.141 RESID 241 (P): CA 65.470 65.470 65.678 -0.208 RESID 241 (P): CB 31.830 31.830 31.650 0.180 RESID 242 (D): N 115.107 115.107 117.547 -2.440 RESID 242 (D): HA 4.286 4.286 4.417 -0.131 RESID 242 (D): CA 56.555 56.555 57.448 -0.893 RESID 242 (D): CB 39.269 39.269 40.482 -1.213 RESID 242 (D): H 8.947 8.947 8.582 0.365 RESID 243 (I): N 117.646 117.646 115.840 1.806 RESID 243 (I): HA 4.036 4.036 4.222 -0.186 RESID 243 (I): C 177.737 177.737 177.806 -0.069 RESID 243 (I): CA 60.437 60.437 61.406 -0.969 RESID 243 (I): CB 36.660 36.660 37.325 -0.665 RESID 243 (I): H 7.340 7.340 7.931 -0.591 RESID 244 (R): N 122.334 122.334 121.534 0.800 RESID 244 (R): HA 3.808 3.808 3.848 -0.040 RESID 244 (R): C 178.608 178.608 178.764 -0.156 RESID 244 (R): CA 59.752 59.752 60.376 -0.624 RESID 244 (R): CB 29.486 29.486 30.139 -0.653 RESID 244 (R): H 8.208 8.208 8.636 -0.428 RESID 245 (R): N 115.739 115.739 117.574 -1.835 RESID 245 (R): CA 58.885 58.885 58.326 0.559 RESID 245 (R): H 7.732 7.732 7.595 0.137 RESID 246 (I): N 113.896 113.896 118.404 -4.508 RESID 246 (I): HA 4.330 4.330 4.013 0.317 RESID 246 (I): C 177.557 177.557 176.916 0.641 RESID 246 (I): CA 62.858 62.858 63.225 -0.367 RESID 246 (I): CB 38.617 38.617 38.709 -0.091 RESID 246 (I): H 7.475 7.475 7.535 -0.060 RESID 247 (S): N 116.318 116.318 114.886 1.432 RESID 247 (S): HA 4.166 4.166 2.894 1.272 RESID 247 (S): C 175.173 175.173 175.587 -0.414 RESID 247 (S): CA 61.305 61.305 60.916 0.390 RESID 247 (S): CB 62.915 62.915 62.861 0.055 RESID 247 (S): H 7.880 7.880 8.213 -0.333 RESID 248 (S): N 115.771 115.771 112.353 3.418 RESID 248 (S): HA 4.115 4.115 4.163 -0.048 RESID 248 (S): C 174.839 174.839 175.102 -0.263 RESID 248 (S): CA 60.666 60.666 59.626 1.040 RESID 248 (S): CB 62.702 62.702 63.188 -0.486 RESID 248 (S): H 7.752 7.752 7.470 0.282 RESID 249 (R): N 119.130 119.130 119.670 -0.540 RESID 249 (R): HA 4.350 4.350 4.212 0.138 RESID 249 (R): C 175.275 175.275 177.879 -2.604 RESID 249 (R): CA 56.464 56.464 57.390 -0.926 RESID 249 (R): CB 30.764 30.764 31.500 -0.736 RESID 249 (R): H 7.372 7.372 7.092 0.280 RESID 250 (Y): N 119.130 119.130 117.686 1.444 RESID 250 (Y): HA 4.620 4.620 4.781 -0.161 RESID 250 (Y): CA 56.647 56.647 54.160 2.487 RESID 250 (Y): CB 37.965 37.965 36.108 1.857 RESID 250 (Y): H 7.530 7.530 7.141 0.389 RESID 251 (S): HA 4.100 4.100 4.363 -0.263 RESID 251 (S): C 175.583 175.583 174.875 0.708 RESID 251 (S): CA 60.670 60.670 60.024 0.646 RESID 251 (S): CB 62.700 62.700 63.232 -0.532 RESID 252 (Q): N 121.396 121.396 124.504 -3.108 RESID 252 (Q): HA 4.140 4.140 4.362 -0.222 RESID 252 (Q): C 177.480 177.480 175.507 1.973 RESID 252 (Q): CA 59.204 59.204 56.718 2.486 RESID 252 (Q): CB 26.877 26.877 29.597 -2.720 RESID 252 (Q): H 9.316 9.316 8.971 0.345 RESID 253 (V): N 117.255 117.255 119.632 -2.377 RESID 253 (V): HA 3.768 3.768 4.214 -0.446 RESID 253 (V): C 176.352 176.352 176.725 -0.373 RESID 253 (V): CA 64.639 64.639 62.708 1.931 RESID 253 (V): CB 30.464 30.464 31.277 -0.813 RESID 253 (V): H 7.540 7.540 8.451 -0.911 RESID 254 (G): N 113.552 113.552 108.875 4.677 RESID 254 (G): C 174.705 174.705 174.444 0.261 RESID 254 (G): CA 44.813 44.813 46.358 -1.545 RESID 254 (G): H 8.972 8.972 8.328 0.644 RESID 255 (T): N 108.544 108.544 113.221 -4.677 RESID 255 (T): HA 4.470 4.470 4.637 -0.167 RESID 255 (T): C 177.022 177.022 173.037 3.985 RESID 255 (T): CA 61.930 61.930 61.029 0.901 RESID 255 (T): CB 70.834 70.834 70.719 0.115 RESID 255 (T): H 7.520 7.520 7.480 0.040 RESID 256 (Q): N 119.130 119.130 121.246 -2.116 RESID 256 (Q): HA 4.800 4.800 4.520 0.280 RESID 256 (Q): C 174.198 174.198 173.738 0.460 RESID 256 (Q): CA 54.135 54.135 55.709 -1.574 RESID 256 (Q): CB 32.473 32.473 30.140 2.333 RESID 256 (Q): H 8.101 8.101 8.488 -0.387 RESID 257 (E): N 123.271 123.271 124.296 -1.025 RESID 257 (E): HA 4.770 4.770 4.428 0.342 RESID 257 (E): C 175.326 175.326 174.531 0.795 RESID 257 (E): CA 57.743 57.743 55.907 1.836 RESID 257 (E): CB 29.486 29.486 32.754 -3.268 RESID 257 (E): H 9.027 9.027 8.519 0.508 RESID 258 (C): N 121.396 121.396 122.316 -0.920 RESID 258 (C): HA 5.250 5.250 5.076 0.174 RESID 258 (C): C 172.121 172.121 172.966 -0.845 RESID 258 (C): CA 57.103 57.103 56.909 0.194 RESID 258 (C): CB 31.443 31.443 32.486 -1.043 RESID 258 (C): H 8.492 8.492 8.265 0.227 RESID 259 (A): N 121.396 121.396 124.090 -2.694 RESID 259 (A): HA 5.613 5.613 5.077 0.536 RESID 259 (A): C 175.788 175.788 175.598 0.190 RESID 259 (A): CA 50.116 50.116 50.514 -0.397 RESID 259 (A): CB 23.616 23.616 22.716 0.900 RESID 259 (A): H 9.405 9.405 8.362 1.043 RESID 260 (I): N 118.552 118.552 119.865 -1.313 RESID 260 (I): HA 5.087 5.087 5.004 0.083 RESID 260 (I): C 176.096 176.096 175.155 0.941 RESID 260 (I): CA 59.478 59.478 59.884 -0.406 RESID 260 (I): CB 39.922 39.922 41.404 -1.482 RESID 260 (I): H 8.916 8.916 8.873 0.043 RESID 261 (V): N 130.115 130.115 120.725 9.390 RESID 261 (V): HA 4.241 4.241 5.246 -1.005 RESID 261 (V): C 172.916 172.916 174.211 -1.295 RESID 261 (V): CA 61.259 61.259 59.758 1.501 RESID 261 (V): CB 33.399 33.399 36.180 -2.781 RESID 261 (V): H 8.961 8.961 9.396 -0.435 RESID 262 (E): N 127.615 127.615 122.996 4.619 RESID 262 (E): HA 5.036 5.036 4.766 0.270 RESID 262 (E): C 175.173 175.173 175.260 -0.087 RESID 262 (E): CA 54.089 54.089 55.114 -1.025 RESID 262 (E): CB 33.073 33.073 32.323 0.750 RESID 262 (E): H 8.582 8.582 8.116 0.466 RESID 263 (F): N 126.365 126.365 123.078 3.287 RESID 263 (F): HA 4.750 4.750 5.087 -0.337 RESID 263 (F): C 175.608 175.608 176.921 -1.313 RESID 263 (F): CA 58.154 58.154 57.425 0.729 RESID 263 (F): CB 40.900 40.900 40.717 0.183 RESID 263 (F): H 8.881 8.881 8.735 0.146 RESID 264 (E): N 119.130 119.130 118.895 0.235 RESID 264 (E): HA 4.036 4.036 4.181 -0.145 RESID 264 (E): C 177.096 177.096 176.370 0.726 RESID 264 (E): CA 59.798 59.798 58.722 1.076 RESID 264 (E): CB 30.464 30.464 30.322 0.142 RESID 264 (E): H 8.202 8.202 8.720 -0.518 RESID 265 (E): N 115.771 115.771 115.587 0.184 RESID 265 (E): HA 4.830 4.830 4.524 0.306 RESID 265 (E): C 176.762 176.762 175.281 1.481 RESID 265 (E): CA 53.861 53.861 55.908 -2.047 RESID 265 (E): CB 31.769 31.769 32.589 -0.820 RESID 265 (E): H 8.793 8.793 7.869 0.924 RESID 266 (V): N 123.818 123.818 125.798 -1.980 RESID 266 (V): HA 3.572 3.572 3.738 -0.166 RESID 266 (V): C 177.096 177.096 177.212 -0.116 RESID 266 (V): CA 65.690 65.690 65.848 -0.158 RESID 266 (V): CB 31.443 31.443 32.313 -0.870 RESID 266 (V): H 8.857 8.857 8.877 -0.020 RESID 267 (E): N 117.919 117.919 119.071 -1.152 RESID 267 (E): HA 3.794 3.794 4.049 -0.255 RESID 267 (E): C 178.326 178.326 178.500 -0.174 RESID 267 (E): CA 60.346 60.346 59.948 0.398 RESID 267 (E): CB 28.834 28.834 29.081 -0.247 RESID 267 (E): H 8.935 8.935 8.785 0.150 RESID 268 (A): N 120.068 120.068 122.169 -2.101 RESID 268 (A): HA 3.861 3.861 3.887 -0.026 RESID 268 (A): C 177.249 177.249 179.381 -2.132 RESID 268 (A): CA 54.683 54.683 55.029 -0.346 RESID 268 (A): CB 20.355 20.355 18.103 2.252 RESID 268 (A): H 6.609 6.609 7.727 -1.118 RESID 269 (A): N 119.794 119.794 120.288 -0.494 RESID 269 (A): HA 2.975 2.975 3.593 -0.618 RESID 269 (A): C 179.249 179.249 179.480 -0.231 RESID 269 (A): CA 54.683 54.683 54.481 0.202 RESID 269 (A): CB 17.746 17.746 18.161 -0.415 RESID 269 (A): H 6.555 6.555 7.365 -0.810 RESID 270 (I): N 116.982 116.982 120.192 -3.210 RESID 270 (I): HA 3.534 3.534 3.852 -0.318 RESID 270 (I): C 178.660 178.660 178.429 0.231 RESID 270 (I): CA 65.507 65.507 65.546 -0.039 RESID 270 (I): CB 37.965 37.965 37.843 0.122 RESID 270 (I): H 8.000 8.000 8.111 -0.111 RESID 271 (K): N 119.794 119.794 118.368 1.426 RESID 271 (K): HA 3.945 3.945 4.045 -0.100 RESID 271 (K): C 179.377 179.377 178.516 0.861 RESID 271 (K): CA 59.204 59.204 58.005 1.199 RESID 271 (K): CB 32.095 32.095 32.072 0.023 RESID 271 (K): H 7.625 7.625 7.507 0.118 RESID 272 (A): N 123.818 123.818 122.531 1.287 RESID 272 (A): HA 2.546 2.546 3.597 -1.051 RESID 272 (A): C 175.121 175.121 178.604 -3.483 RESID 272 (A): CA 54.691 54.691 54.552 0.139 RESID 272 (A): CB 20.028 20.028 17.121 2.907 RESID 272 (A): H 8.074 8.074 7.201 0.873 RESID 273 (H): N 118.193 118.193 117.854 0.339 RESID 273 (H): HA 3.809 3.809 4.047 -0.238 RESID 273 (H): C 176.839 176.839 177.189 -0.350 RESID 273 (H): CA 60.620 60.620 59.596 1.024 RESID 273 (H): CB 30.464 30.464 29.214 1.250 RESID 273 (H): H 8.235 8.235 8.746 -0.511 RESID 274 (E): N 117.919 117.919 119.573 -1.654 RESID 274 (E): HA 3.688 3.688 3.391 0.297 RESID 274 (E): C 179.454 179.454 178.209 1.245 RESID 274 (E): CA 59.570 59.570 59.325 0.244 RESID 274 (E): CB 29.160 29.160 29.151 0.009 RESID 274 (E): H 8.402 8.402 7.137 1.265 RESID 275 (F): N 120.459 120.459 119.037 1.422 RESID 275 (F): HA 4.306 4.306 4.205 0.101 RESID 275 (F): C 177.249 177.249 177.053 0.196 RESID 275 (F): CA 60.620 60.620 60.466 0.154 RESID 275 (F): CB 39.596 39.596 39.021 0.575 RESID 275 (F): H 7.875 7.875 7.406 0.469 RESID 276 (M): N 117.646 117.646 120.465 -2.819 RESID 276 (M): HA 4.149 4.149 3.563 0.586 RESID 276 (M): C 175.429 175.429 177.649 -2.220 RESID 276 (M): CA 55.870 55.870 59.161 -3.291 RESID 276 (M): CB 30.138 30.138 32.868 -2.730 RESID 276 (M): H 7.911 7.911 7.713 0.198 RESID 277 (I): N 121.052 121.052 116.461 4.591 RESID 277 (I): HA 3.729 3.729 3.547 0.182 RESID 277 (I): C 178.513 178.513 177.814 0.699 RESID 277 (I): CA 64.548 64.548 64.847 -0.299 RESID 277 (I): CB 37.313 37.313 36.999 0.314 RESID 277 (I): H 8.040 8.040 8.597 -0.557 RESID 278 (T): N 114.489 114.489 114.522 -0.033 RESID 278 (T): HA 3.995 3.995 3.870 0.125 RESID 278 (T): C 175.198 175.198 175.393 -0.195 RESID 278 (T): CA 65.324 65.324 65.984 -0.660 RESID 278 (T): CB 69.110 69.110 68.965 0.145 RESID 278 (T): H 7.565 7.565 7.989 -0.424 RESID 279 (E): N 121.005 121.005 118.025 2.980 RESID 279 (E): HA 4.134 4.134 4.161 -0.027 RESID 279 (E): C 173.814 173.814 178.012 -4.198 RESID 279 (E): CA 57.651 57.651 58.488 -0.837 RESID 279 (E): CB 29.486 29.486 29.913 -0.427 RESID 279 (E): H 7.920 7.920 7.450 0.470 RESID 280 (S): N 112.567 112.567 114.170 -1.603 RESID 280 (S): HA 4.212 4.212 4.203 0.009 RESID 280 (S): C 177.813 177.813 175.131 2.682 RESID 280 (S): CA 56.480 56.480 60.076 -3.596 RESID 280 (S): CB 65.295 65.295 63.268 2.027 RESID 280 (S): H 7.565 7.565 7.894 -0.329 RESID 281 (Q): N 120.732 120.732 119.288 1.444 RESID 281 (Q): HA 4.212 4.212 3.989 0.223 RESID 281 (Q): C 176.660 176.660 177.662 -1.002 RESID 281 (Q): CA 56.555 56.555 57.609 -1.054 RESID 281 (Q): CB 27.855 27.855 29.131 -1.276 RESID 281 (Q): H 7.522 7.522 7.659 -0.137 RESID 282 (G): N 111.364 111.364 113.301 -1.937 RESID 282 (G): C 173.608 173.608 173.875 -0.267 RESID 282 (G): CA 45.466 45.466 45.499 -0.033 RESID 282 (G): H 8.518 8.518 8.808 -0.290 RESID 283 (K): N 118.583 118.583 123.981 -5.398 RESID 283 (K): C 175.480 175.480 176.022 -0.542 RESID 283 (K): CA 55.596 55.596 54.720 0.876 RESID 283 (K): CB 33.755 33.755 33.810 -0.055 RESID 283 (K): H 7.599 7.599 7.702 -0.103 RESID 284 (E): N 120.068 120.068 123.517 -3.449 RESID 284 (E): HA 4.323 4.323 4.355 -0.032 RESID 284 (E): CA 56.327 56.327 56.525 -0.198 RESID 284 (E): CB 29.486 29.486 27.942 1.544 RESID 284 (E): H 8.374 8.374 8.804 -0.430 RESID 285 (N): N 120.068 120.068 118.853 1.215 RESID 285 (N): HA 4.660 4.660 4.984 -0.324 RESID 285 (N): C 174.596 174.596 174.183 0.413 RESID 285 (N): CA 51.440 51.440 51.502 -0.062 RESID 285 (N): CB 41.226 41.226 42.088 -0.862 RESID 285 (N): H 7.949 7.949 8.064 -0.115 RESID 286 (M): N 119.130 119.130 120.651 -1.521 RESID 286 (M): HA 4.398 4.398 4.494 -0.096 RESID 286 (M): C 173.429 173.429 174.742 -1.313 RESID 286 (M): CA 56.236 56.236 56.947 -0.711 RESID 286 (M): CB 33.725 33.725 32.581 1.144 RESID 286 (M): H 8.199 8.199 8.556 -0.357 RESID 287 (K): N 119.130 119.130 126.312 -7.182 RESID 287 (K): HA 4.444 4.444 4.468 -0.024 RESID 287 (K): C 174.070 174.070 173.605 0.465 RESID 287 (K): CA 54.500 54.500 54.024 0.476 RESID 287 (K): CB 36.660 36.660 36.006 0.654 RESID 287 (K): H 7.693 7.693 7.964 -0.271 RESID 288 (A): N 117.646 117.646 121.321 -3.675 RESID 288 (A): HA 5.800 5.800 5.501 0.299 RESID 288 (A): C 176.147 176.147 175.259 0.888 RESID 288 (A): CA 50.527 50.527 50.445 0.082 RESID 288 (A): CB 24.268 24.268 22.494 1.774 RESID 288 (A): H 8.194 8.194 8.139 0.055 RESID 289 (V): N 116.982 116.982 119.816 -2.834 RESID 289 (V): HA 4.600 4.600 4.462 0.138 RESID 289 (V): C 173.634 173.634 173.660 -0.026 RESID 289 (V): CA 59.935 59.935 61.095 -1.160 RESID 289 (V): CB 35.682 35.682 36.754 -1.072 RESID 289 (V): H 9.084 9.084 8.717 0.367 RESID 290 (L): N 127.295 127.295 128.905 -1.610 RESID 290 (L): HA 4.400 4.400 4.434 -0.034 RESID 290 (L): C 176.403 176.403 175.712 0.691 RESID 290 (L): CA 54.363 54.363 54.793 -0.430 RESID 290 (L): CB 41.552 41.552 42.184 -0.632 RESID 290 (L): H 7.734 7.734 8.321 -0.587 RESID 291 (I): N 126.084 126.084 126.045 0.039 RESID 291 (I): HA 3.810 3.810 4.518 -0.708 RESID 291 (I): C 176.711 176.711 174.138 2.573 RESID 291 (I): CA 62.219 62.219 59.690 2.529 RESID 291 (I): CB 37.639 37.639 41.878 -4.239 RESID 291 (I): H 8.189 8.189 9.017 -0.828 RESID 292 (G): N 115.427 115.427 115.364 0.063 RESID 292 (G): C 173.751 173.751 173.180 0.571 RESID 292 (G): CA 45.199 45.199 44.645 0.554 RESID 292 (G): H 8.358 8.358 8.642 -0.284 RESID 293 (M): N 119.521 119.521 123.415 -3.894 RESID 293 (M): C 175.814 175.814 174.778 1.036 RESID 293 (M): CA 55.231 55.231 54.160 1.071 RESID 293 (M): CB 33.114 33.114 36.550 -3.436 RESID 293 (M): H 8.286 8.286 7.900 0.386 RESID 294 (K): CA 54.135 54.135 55.158 -1.023 RESID 294 (K): CB 32.313 32.313 32.190 0.123 RESID 294 (K): H 8.297 8.297 8.351 -0.054 N HA C CA CB H RESID 182 (P): ----- -0.014 -0.469 -1.048 -0.223 ----- RESID 183 (S): 4.304 -0.064 -1.531 -0.702 -0.521 -0.095 RESID 184 (K): -6.909 -0.205 2.882 -0.915 -0.415 -0.715 RESID 185 (M): 1.351 0.079 -1.302 0.643 -1.203 0.189 RESID 186 (L): 1.919 -0.564 0.321 0.041 -0.419 0.171 RESID 187 (L): 6.118 -0.548 -1.072 0.803 -1.455 -0.177 RESID 188 (V): 10.145 0.205 -1.815 -1.491 0.495 0.797 RESID 189 (Y): 3.475 0.176 -3.616 -1.054 -2.813 -0.094 RESID 190 (D): -2.032 -0.136 -0.029 -0.212 -0.879 0.299 RESID 191 (L): -4.168 -0.979 0.443 1.078 0.260 0.436 RESID 192 (Y): -6.859 -0.210 0.139 0.574 -1.261 -0.537 RESID 193 (L): -0.251 0.299 1.789 1.021 -0.539 -0.521 RESID 194 (S): -1.568 -0.065 ----- -0.466 -0.048 0.143 RESID 195 (P): ----- 0.237 -2.036 -0.676 -0.002 ----- RESID 196 (K): -0.025 -0.013 0.191 -1.037 0.159 0.249 RESID 197 (L): -1.948 -0.351 0.185 -0.773 -1.681 -0.187 RESID 198 (W): 0.842 -0.051 0.938 0.400 -0.178 -0.645 RESID 199 (A): -1.142 0.742 -0.910 0.340 -0.066 0.982 RESID 200 (L): -0.422 0.030 1.115 0.906 -0.847 0.040 RESID 201 (A): 0.411 -0.180 1.021 -0.251 1.021 0.067 RESID 202 (T): -5.894 -0.129 ----- -0.285 0.513 -0.735 RESID 206 (N): ----- -0.009 ----- -1.244 1.560 ----- RESID 207 (G): ----- ----- 0.021 0.643 ----- ----- RESID 208 (R): -3.700 ----- -1.000 -1.766 2.614 0.219 RESID 209 (V): -0.094 0.009 -1.282 -1.080 -1.483 -0.652 RESID 210 (Q): 3.004 -0.059 -0.838 0.071 -0.397 -0.049 RESID 211 (E): -0.007 ----- -0.826 0.223 5.310 -0.060 RESID 212 (K): -1.326 -0.413 -0.059 -0.338 -0.029 0.207 RESID 213 (V): 3.026 -0.243 -0.275 0.716 -0.431 0.409 RESID 214 (M): -1.359 -0.415 -0.967 2.338 -2.681 0.906 RESID 215 (E): -0.951 -0.255 -0.639 0.262 0.075 -0.008 RESID 216 (H): -1.288 -0.111 -0.275 0.179 0.537 0.139 RESID 217 (L): -3.163 -0.031 ----- -0.333 -0.049 0.601 RESID 218 (L): 2.689 0.248 -1.892 2.423 -2.340 1.493 RESID 219 (K): -6.218 -0.126 0.155 -0.468 0.412 0.171 RESID 220 (L): -1.393 -0.316 -0.222 -0.984 0.065 0.660 RESID 221 (F): -4.285 1.356 0.013 1.780 -0.108 -0.904 RESID 222 (G): 2.817 ----- -0.419 -0.602 ----- -0.209 RESID 223 (T): -3.331 -0.291 -0.569 -0.599 0.127 -0.737 RESID 224 (F): -0.737 -0.648 -0.323 3.175 -0.224 0.459 RESID 225 (G): -2.420 ----- -1.508 -0.772 ----- 0.160 RESID 226 (V): -3.531 -0.650 1.539 3.650 -1.954 -0.332 RESID 227 (I): 6.109 -0.186 -9.086 -0.432 1.449 0.145 RESID 228 (S): -0.310 -0.042 1.726 -0.127 0.580 0.032 RESID 229 (S): -2.015 0.605 -0.147 -0.452 -0.852 0.058 RESID 230 (V): -2.337 0.104 -2.073 -0.163 1.635 -0.370 RESID 231 (R): -3.826 0.556 -0.148 -0.057 3.157 -0.649 RESID 232 (I): 1.730 0.358 0.792 -1.450 -0.991 0.184 RESID 233 (L): 5.665 -0.144 -0.553 -0.320 -1.658 0.525 RESID 234 (K): -0.895 0.178 ----- -1.058 1.094 -0.174 RESID 235 (P): ----- -0.457 -0.449 0.533 0.860 ----- RESID 236 (G): 1.750 ----- 0.030 -0.095 ----- -0.176 RESID 237 (R): -1.702 -0.394 0.604 0.978 -0.700 -0.569 RESID 238 (E): 0.894 -0.466 1.564 1.161 -1.083 0.233 RESID 239 (L): 0.752 -0.095 ----- 0.489 0.039 0.191 RESID 240 (P): ----- -0.389 ----- 3.336 2.986 ----- RESID 241 (P): ----- ----- -0.141 -0.208 0.180 ----- RESID 242 (D): -2.440 -0.131 ----- -0.893 -1.213 0.365 RESID 243 (I): 1.806 -0.186 -0.069 -0.969 -0.665 -0.591 RESID 244 (R): 0.800 -0.040 -0.156 -0.624 -0.653 -0.428 RESID 245 (R): -1.835 ----- ----- 0.559 ----- 0.137 RESID 246 (I): -4.508 0.317 0.641 -0.367 -0.091 -0.060 RESID 247 (S): 1.432 1.272 -0.414 0.390 0.055 -0.333 RESID 248 (S): 3.418 -0.048 -0.263 1.040 -0.486 0.282 RESID 249 (R): -0.540 0.138 -2.604 -0.926 -0.736 0.280 RESID 250 (Y): 1.444 -0.161 ----- 2.487 1.857 0.389 RESID 251 (S): ----- -0.263 0.708 0.646 -0.532 ----- RESID 252 (Q): -3.108 -0.222 1.973 2.486 -2.720 0.345 RESID 253 (V): -2.377 -0.446 -0.373 1.931 -0.813 -0.911 RESID 254 (G): 4.677 ----- 0.261 -1.545 ----- 0.644 RESID 255 (T): -4.677 -0.167 3.985 0.901 0.115 0.040 RESID 256 (Q): -2.116 0.280 0.460 -1.574 2.333 -0.387 RESID 257 (E): -1.025 0.342 0.795 1.836 -3.268 0.508 RESID 258 (C): -0.920 0.174 -0.845 0.194 -1.043 0.227 RESID 259 (A): -2.694 0.536 0.190 -0.397 0.900 1.043 RESID 260 (I): -1.313 0.083 0.941 -0.406 -1.482 0.043 RESID 261 (V): 9.390 -1.005 -1.295 1.501 -2.781 -0.435 RESID 262 (E): 4.619 0.270 -0.087 -1.025 0.750 0.466 RESID 263 (F): 3.287 -0.337 -1.313 0.729 0.183 0.146 RESID 264 (E): 0.235 -0.145 0.726 1.076 0.142 -0.518 RESID 265 (E): 0.184 0.306 1.481 -2.047 -0.820 0.924 RESID 266 (V): -1.980 -0.166 -0.116 -0.158 -0.870 -0.020 RESID 267 (E): -1.152 -0.255 -0.174 0.398 -0.247 0.150 RESID 268 (A): -2.101 -0.026 -2.132 -0.346 2.252 -1.118 RESID 269 (A): -0.494 -0.618 -0.231 0.202 -0.415 -0.810 RESID 270 (I): -3.210 -0.318 0.231 -0.039 0.122 -0.111 RESID 271 (K): 1.426 -0.100 0.861 1.199 0.023 0.118 RESID 272 (A): 1.287 -1.051 -3.483 0.139 2.907 0.873 RESID 273 (H): 0.339 -0.238 -0.350 1.024 1.250 -0.511 RESID 274 (E): -1.654 0.297 1.245 0.244 0.009 1.265 RESID 275 (F): 1.422 0.101 0.196 0.154 0.575 0.469 RESID 276 (M): -2.819 0.586 -2.220 -3.291 -2.730 0.198 RESID 277 (I): 4.591 0.182 0.699 -0.299 0.314 -0.557 RESID 278 (T): -0.033 0.125 -0.195 -0.660 0.145 -0.424 RESID 279 (E): 2.980 -0.027 -4.198 -0.837 -0.427 0.470 RESID 280 (S): -1.603 0.009 2.682 -3.596 2.027 -0.329 RESID 281 (Q): 1.444 0.223 -1.002 -1.054 -1.276 -0.137 RESID 282 (G): -1.937 ----- -0.267 -0.033 ----- -0.290 RESID 283 (K): -5.398 ----- -0.542 0.876 -0.055 -0.103 RESID 284 (E): -3.449 -0.032 ----- -0.198 1.544 -0.430 RESID 285 (N): 1.215 -0.324 0.413 -0.062 -0.862 -0.115 RESID 286 (M): -1.521 -0.096 -1.313 -0.711 1.144 -0.357 RESID 287 (K): -7.182 -0.024 0.465 0.476 0.654 -0.271 RESID 288 (A): -3.675 0.299 0.888 0.082 1.774 0.055 RESID 289 (V): -2.834 0.138 -0.026 -1.160 -1.072 0.367 RESID 290 (L): -1.610 -0.034 0.691 -0.430 -0.632 -0.587 RESID 291 (I): 0.039 -0.708 2.573 2.529 -4.239 -0.828 RESID 292 (G): 0.063 ----- 0.571 0.554 ----- -0.284 RESID 293 (M): -3.894 ----- 1.036 1.071 -3.436 0.386 RESID 294 (K): ----- ----- ----- -1.023 0.123 -0.054 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 102 Average Difference: 0.467 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 109 Average Difference: 0.032 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.594 ppm Count: 98 Average Difference: 0.204 +/- 1.589 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 111 Average Difference: -0.064 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.471 ppm Count: 103 Average Difference: 0.147 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 103 Average Difference: -0.004 +/- 0.496 ppm