For BMRB entry 18758: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 119.103 1.196 RESID 202 (F): HA 4.610 4.610 4.021 0.589 RESID 202 (F): C 176.200 176.200 177.196 -0.996 RESID 202 (F): CA 57.800 57.800 60.055 -2.255 RESID 202 (F): CB 39.500 39.500 37.160 2.340 RESID 202 (F): H 8.290 8.290 8.521 -0.231 RESID 203 (G): N 110.325 110.325 107.953 2.372 RESID 203 (G): C 174.300 174.300 174.850 -0.550 RESID 203 (G): CA 45.400 45.400 47.019 -1.619 RESID 203 (G): H 8.264 8.264 8.255 0.009 RESID 204 (E): N 120.500 120.500 120.319 0.181 RESID 204 (E): HA 4.280 4.280 4.114 0.166 RESID 204 (E): C 176.500 176.500 178.363 -1.863 RESID 204 (E): CA 56.600 56.600 59.092 -2.492 RESID 204 (E): CB 30.500 30.500 29.195 1.305 RESID 204 (E): H 8.390 8.390 8.561 -0.171 RESID 205 (E): N 121.326 121.326 117.749 3.577 RESID 205 (E): HA 4.230 4.230 4.148 0.082 RESID 205 (E): C 176.300 176.300 177.868 -1.568 RESID 205 (E): CA 56.700 56.700 58.485 -1.785 RESID 205 (E): CB 30.200 30.200 29.992 0.208 RESID 205 (E): H 8.510 8.510 7.521 0.989 RESID 206 (M): N 121.575 121.575 120.271 1.304 RESID 206 (M): HA 4.430 4.430 4.546 -0.116 RESID 206 (M): C 175.700 175.700 174.906 0.794 RESID 206 (M): CA 55.600 55.600 55.162 0.438 RESID 206 (M): CB 33.000 33.000 31.923 1.077 RESID 206 (M): H 8.280 8.280 8.578 -0.298 RESID 207 (V): N 122.300 122.300 120.268 2.032 RESID 207 (V): HA 4.090 4.090 4.214 -0.124 RESID 207 (V): C 175.900 175.900 174.147 1.753 RESID 207 (V): CA 62.300 62.300 61.212 1.088 RESID 207 (V): CB 32.800 32.800 35.437 -2.637 RESID 207 (V): H 8.130 8.130 7.611 0.519 RESID 208 (L): N 126.441 126.441 125.578 0.863 RESID 208 (L): HA 4.450 4.450 4.567 -0.117 RESID 208 (L): C 177.300 177.300 177.942 -0.642 RESID 208 (L): CA 55.000 55.000 54.833 0.167 RESID 208 (L): CB 42.400 42.400 42.645 -0.245 RESID 208 (L): H 8.362 8.362 8.331 0.031 RESID 209 (T): N 114.752 114.752 113.602 1.150 RESID 209 (T): HA 4.350 4.350 4.212 0.138 RESID 209 (T): C 174.200 174.200 174.822 -0.622 RESID 209 (T): CA 61.600 61.600 61.201 0.399 RESID 209 (T): CB 69.925 69.925 67.553 2.372 RESID 209 (T): H 8.087 8.087 8.521 -0.434 RESID 210 (D): N 122.500 122.500 121.549 0.951 RESID 210 (D): HA 4.640 4.640 4.318 0.322 RESID 210 (D): C 176.500 176.500 176.844 -0.344 RESID 210 (D): CA 54.300 54.300 55.886 -1.586 RESID 210 (D): CB 41.400 41.400 40.447 0.953 RESID 210 (D): H 8.324 8.324 8.230 0.094 RESID 211 (S): N 116.300 116.300 116.104 0.196 RESID 211 (S): HA 4.430 4.430 4.202 0.228 RESID 211 (S): C 174.700 174.700 173.899 0.801 RESID 211 (S): CA 58.600 58.600 58.763 -0.163 RESID 211 (S): CB 63.700 63.700 62.796 0.904 RESID 211 (S): H 8.295 8.295 8.095 0.200 RESID 212 (N): N 120.626 120.626 124.329 -3.703 RESID 212 (N): HA 4.730 4.730 4.680 0.050 RESID 212 (N): C 175.800 175.800 176.851 -1.051 RESID 212 (N): CA 53.600 53.600 52.776 0.824 RESID 212 (N): CB 39.000 39.000 38.873 0.127 RESID 212 (N): H 8.500 8.500 8.079 0.421 RESID 213 (G): N 108.767 108.767 116.624 -7.857 RESID 213 (G): C 174.100 174.100 174.593 -0.493 RESID 213 (G): CA 45.400 45.400 46.212 -0.812 RESID 213 (G): H 8.278 8.278 8.656 -0.378 RESID 214 (E): N 120.375 120.375 125.117 -4.742 RESID 214 (E): HA 4.270 4.270 4.284 -0.014 RESID 214 (E): C 176.300 176.300 176.188 0.112 RESID 214 (E): CA 56.400 56.400 56.384 0.016 RESID 214 (E): CB 30.500 30.500 29.080 1.420 RESID 214 (E): H 8.207 8.207 8.490 -0.283 RESID 215 (Q): N 122.350 122.350 125.684 -3.334 RESID 215 (Q): HA 4.590 4.590 4.607 -0.017 RESID 215 (Q): CA 53.600 53.600 53.392 0.208 RESID 215 (Q): CB 28.870 28.870 28.519 0.351 RESID 215 (Q): H 8.410 8.410 8.083 0.327 RESID 216 (P): HA 4.430 4.430 4.384 0.046 RESID 216 (P): C 176.700 176.700 175.988 0.712 RESID 216 (P): CA 62.800 62.800 62.539 0.261 RESID 216 (P): CB 32.700 32.700 32.317 0.383 RESID 217 (L): N 124.300 124.300 124.633 -0.333 RESID 217 (L): HA 4.500 4.500 4.550 -0.050 RESID 217 (L): C 176.200 176.200 176.347 -0.147 RESID 217 (L): CA 55.300 55.300 54.251 1.049 RESID 217 (L): CB 42.980 42.980 42.594 0.385 RESID 217 (L): H 8.570 8.570 8.576 -0.006 RESID 218 (S): N 115.300 115.300 123.428 -8.128 RESID 218 (S): HA 5.790 5.790 5.422 0.368 RESID 218 (S): C 172.900 172.900 173.242 -0.342 RESID 218 (S): CA 57.200 57.200 56.898 0.302 RESID 218 (S): CB 67.300 67.300 65.495 1.805 RESID 218 (S): H 8.260 8.260 8.679 -0.419 RESID 219 (A): N 123.275 123.275 126.135 -2.860 RESID 219 (A): HA 4.780 4.780 4.688 0.092 RESID 219 (A): C 175.300 175.300 175.529 -0.229 RESID 219 (A): CA 51.200 51.200 50.853 0.346 RESID 219 (A): CB 22.900 22.900 22.491 0.409 RESID 219 (A): H 9.353 9.353 9.329 0.024 RESID 220 (M): N 118.970 118.970 121.157 -2.187 RESID 220 (M): HA 5.080 5.080 4.499 0.581 RESID 220 (M): C 176.300 176.300 175.947 0.353 RESID 220 (M): CA 54.700 54.700 54.248 0.452 RESID 220 (M): CB 32.900 32.900 31.747 1.153 RESID 220 (M): H 8.748 8.748 8.735 0.014 RESID 221 (V): N 124.211 124.211 125.532 -1.321 RESID 221 (V): HA 3.920 3.920 3.922 -0.002 RESID 221 (V): C 175.100 175.100 174.609 0.491 RESID 221 (V): CA 64.000 64.000 63.142 0.858 RESID 221 (V): CB 33.500 33.500 31.985 1.515 RESID 221 (V): H 8.114 8.114 8.627 -0.513 RESID 222 (S): N 119.075 119.075 121.917 -2.842 RESID 222 (S): HA 4.720 4.720 4.426 0.294 RESID 222 (S): C 173.600 173.600 174.091 -0.491 RESID 222 (S): CA 58.200 58.200 60.905 -2.705 RESID 222 (S): CB 65.700 65.700 64.189 1.512 RESID 222 (S): H 9.344 9.344 8.728 0.616 RESID 223 (M): N 119.367 119.367 115.924 3.443 RESID 223 (M): HA 4.040 4.040 3.935 0.105 RESID 223 (M): C 173.100 173.100 173.796 -0.696 RESID 223 (M): CA 55.100 55.100 54.491 0.609 RESID 223 (M): CB 32.700 32.700 36.391 -3.691 RESID 223 (M): H 7.450 7.450 8.021 -0.571 RESID 224 (V): N 121.000 121.000 120.078 0.922 RESID 224 (V): HA 4.650 4.650 4.322 0.328 RESID 224 (V): C 175.600 175.600 175.470 0.130 RESID 224 (V): CA 61.900 61.900 60.578 1.323 RESID 224 (V): CB 34.491 34.491 34.245 0.246 RESID 224 (V): H 5.910 5.910 7.416 -1.506 RESID 225 (T): N 115.726 115.726 122.340 -6.614 RESID 225 (T): HA 4.250 4.250 4.581 -0.331 RESID 225 (T): C 173.600 173.600 173.578 0.022 RESID 225 (T): CA 60.900 60.900 60.989 -0.089 RESID 225 (T): CB 70.700 70.700 69.495 1.205 RESID 225 (T): H 8.435 8.435 9.067 -0.632 RESID 226 (K): N 122.675 122.675 129.260 -6.585 RESID 226 (K): HA 4.290 4.290 4.114 0.176 RESID 226 (K): C 174.200 174.200 175.363 -1.163 RESID 226 (K): CA 54.700 54.700 57.284 -2.584 RESID 226 (K): CB 32.100 32.100 32.002 0.098 RESID 226 (K): H 8.286 8.286 8.922 -0.636 RESID 227 (D): N 123.841 123.841 124.964 -1.123 RESID 227 (D): HA 4.400 4.400 4.750 -0.350 RESID 227 (D): C 172.100 172.100 173.237 -1.137 RESID 227 (D): CA 52.800 52.800 52.894 -0.094 RESID 227 (D): CB 43.400 43.400 45.175 -1.775 RESID 227 (D): H 8.387 8.387 9.364 -0.977 RESID 228 (N): N 113.926 113.926 118.712 -4.786 RESID 228 (N): HA 5.290 5.290 5.114 0.176 RESID 228 (N): CA 48.600 48.600 50.422 -1.822 RESID 228 (N): CB 39.500 39.500 40.043 -0.543 RESID 228 (N): H 8.812 8.812 8.319 0.493 RESID 229 (P): HA 4.680 4.680 5.007 -0.327 RESID 229 (P): C 175.700 175.700 176.558 -0.858 RESID 229 (P): CA 63.500 63.500 62.759 0.741 RESID 229 (P): CB 35.200 35.200 32.819 2.381 RESID 230 (G): N 105.741 105.741 109.040 -3.299 RESID 230 (G): C 173.200 173.200 173.117 0.083 RESID 230 (G): CA 46.500 46.500 44.950 1.550 RESID 230 (G): H 8.480 8.480 8.812 -0.332 RESID 231 (V): N 121.525 121.525 124.002 -2.477 RESID 231 (V): HA 4.220 4.220 5.360 -1.140 RESID 231 (V): C 175.800 175.800 174.504 1.296 RESID 231 (V): CA 62.500 62.500 60.034 2.466 RESID 231 (V): CB 33.400 33.400 35.727 -2.327 RESID 231 (V): H 8.178 8.178 7.740 0.438 RESID 232 (V): N 131.550 131.550 125.180 6.370 RESID 232 (V): HA 4.510 4.510 4.983 -0.473 RESID 232 (V): C 174.500 174.500 174.022 0.478 RESID 232 (V): CA 60.600 60.600 59.681 0.919 RESID 232 (V): CB 32.477 32.477 36.541 -4.064 RESID 232 (V): H 9.260 9.260 9.635 -0.375 RESID 233 (T): N 121.082 121.082 120.333 0.749 RESID 233 (T): HA 4.920 4.920 5.393 -0.473 RESID 233 (T): C 174.900 174.900 174.336 0.564 RESID 233 (T): CA 61.400 61.400 61.882 -0.482 RESID 233 (T): CB 70.300 70.300 70.920 -0.620 RESID 233 (T): H 8.702 8.702 9.022 -0.320 RESID 234 (C): N 125.711 125.711 123.829 1.882 RESID 234 (C): HA 5.070 5.070 4.989 0.081 RESID 234 (C): C 173.700 173.700 174.274 -0.574 RESID 234 (C): CA 59.200 59.200 57.992 1.208 RESID 234 (C): CB 29.900 29.900 29.758 0.142 RESID 234 (C): H 8.962 8.962 9.254 -0.292 RESID 235 (L): N 122.311 122.311 121.850 0.461 RESID 235 (L): HA 4.030 4.030 4.096 -0.066 RESID 235 (L): C 177.000 177.000 177.575 -0.575 RESID 235 (L): CA 56.000 56.000 55.561 0.439 RESID 235 (L): CB 43.130 43.130 43.132 -0.001 RESID 235 (L): H 8.213 8.213 8.545 -0.332 RESID 236 (D): N 122.000 122.000 123.653 -1.653 RESID 236 (D): HA 4.020 4.020 2.928 1.092 RESID 236 (D): C 175.600 175.600 177.875 -2.275 RESID 236 (D): CA 55.400 55.400 57.524 -2.124 RESID 236 (D): CB 39.300 39.300 40.174 -0.874 RESID 236 (D): H 8.410 8.410 8.520 -0.110 RESID 237 (E): N 114.911 114.911 118.585 -3.674 RESID 237 (E): HA 3.540 3.540 4.060 -0.520 RESID 237 (E): C 175.400 175.400 177.032 -1.632 RESID 237 (E): CA 57.600 57.600 58.027 -0.427 RESID 237 (E): CB 28.300 28.300 29.323 -1.024 RESID 237 (E): H 7.655 7.655 8.525 -0.870 RESID 238 (A): N 121.026 121.026 123.513 -2.487 RESID 238 (A): HA 4.380 4.380 4.129 0.251 RESID 238 (A): C 176.100 176.100 176.593 -0.493 RESID 238 (A): CA 51.900 51.900 51.714 0.186 RESID 238 (A): CB 20.300 20.300 17.370 2.930 RESID 238 (A): H 7.467 7.467 7.266 0.201 RESID 239 (R): N 119.941 119.941 122.304 -2.363 RESID 239 (R): HA 4.000 4.000 3.863 0.137 RESID 239 (R): C 177.500 177.500 176.250 1.250 RESID 239 (R): CA 55.900 55.900 55.974 -0.073 RESID 239 (R): CB 29.600 29.600 28.433 1.167 RESID 239 (R): H 8.135 8.135 8.465 -0.330 RESID 240 (H): N 120.575 120.575 119.551 1.024 RESID 240 (H): HA 4.020 4.020 3.849 0.171 RESID 240 (H): C 175.700 175.700 175.910 -0.210 RESID 240 (H): CA 57.300 57.300 56.499 0.801 RESID 240 (H): CB 29.059 29.059 28.514 0.545 RESID 240 (H): H 7.086 7.086 7.658 -0.572 RESID 241 (G): N 106.882 106.882 106.672 0.210 RESID 241 (G): C 175.400 175.400 174.590 0.810 RESID 241 (G): CA 45.600 45.600 45.164 0.435 RESID 241 (G): H 8.028 8.028 7.909 0.119 RESID 242 (F): N 123.975 123.975 118.796 5.179 RESID 242 (F): HA 4.670 4.670 4.631 0.039 RESID 242 (F): C 175.100 175.100 176.293 -1.193 RESID 242 (F): CA 54.200 54.200 55.333 -1.133 RESID 242 (F): CB 39.300 39.300 39.649 -0.349 RESID 242 (F): H 10.751 10.751 8.092 2.659 RESID 243 (E): N 119.167 119.167 121.847 -2.680 RESID 243 (E): HA 4.690 4.690 4.659 0.031 RESID 243 (E): C 175.800 175.800 176.142 -0.342 RESID 243 (E): CA 54.400 54.400 54.507 -0.107 RESID 243 (E): CB 33.100 33.100 32.779 0.320 RESID 243 (E): H 8.858 8.858 8.305 0.553 RESID 244 (T): N 120.197 120.197 118.202 1.995 RESID 244 (T): HA 3.760 3.760 4.080 -0.320 RESID 244 (T): C 175.300 175.300 175.968 -0.668 RESID 244 (T): CA 65.700 65.700 64.627 1.073 RESID 244 (T): CB 69.300 69.300 68.287 1.013 RESID 244 (T): H 8.982 8.982 8.586 0.396 RESID 245 (G): N 117.026 117.026 117.384 -0.358 RESID 245 (G): C 174.500 174.500 173.992 0.508 RESID 245 (G): CA 44.477 44.477 44.800 -0.323 RESID 245 (G): H 8.582 8.582 9.224 -0.642 RESID 246 (D): N 121.025 121.025 120.928 0.097 RESID 246 (D): HA 4.510 4.510 4.835 -0.325 RESID 246 (D): C 174.100 174.100 174.610 -0.510 RESID 246 (D): CA 55.300 55.300 52.746 2.554 RESID 246 (D): CB 41.300 41.300 42.753 -1.453 RESID 246 (D): H 7.966 7.966 8.093 -0.127 RESID 247 (F): N 117.867 117.867 117.199 0.668 RESID 247 (F): HA 5.160 5.160 5.328 -0.168 RESID 247 (F): C 176.500 176.500 175.525 0.975 RESID 247 (F): CA 56.300 56.300 56.974 -0.674 RESID 247 (F): CB 41.730 41.730 41.597 0.133 RESID 247 (F): H 8.770 8.770 8.430 0.340 RESID 248 (V): N 110.667 110.667 118.204 -7.537 RESID 248 (V): HA 5.370 5.370 5.094 0.276 RESID 248 (V): C 175.200 175.200 173.872 1.328 RESID 248 (V): CA 58.000 58.000 59.095 -1.095 RESID 248 (V): CB 35.765 35.765 35.607 0.158 RESID 248 (V): H 8.717 8.717 9.008 -0.291 RESID 249 (S): N 112.426 112.426 114.379 -1.953 RESID 249 (S): HA 4.740 4.740 5.033 -0.293 RESID 249 (S): C 172.500 172.500 173.107 -0.607 RESID 249 (S): CA 56.500 56.500 56.230 0.270 RESID 249 (S): CB 65.700 65.700 66.610 -0.910 RESID 249 (S): H 8.447 8.447 8.942 -0.495 RESID 250 (F): N 119.556 119.556 118.625 0.931 RESID 250 (F): HA 5.740 5.740 5.648 0.092 RESID 250 (F): C 175.400 175.400 176.287 -0.887 RESID 250 (F): CA 57.100 57.100 56.714 0.386 RESID 250 (F): CB 43.600 43.600 43.450 0.150 RESID 250 (F): H 8.497 8.497 8.298 0.199 RESID 251 (S): N 113.070 113.070 115.638 -2.568 RESID 251 (S): HA 4.790 4.790 4.913 -0.123 RESID 251 (S): C 173.300 173.300 173.826 -0.526 RESID 251 (S): CA 57.900 57.900 57.501 0.399 RESID 251 (S): CB 66.300 66.300 66.278 0.022 RESID 251 (S): H 8.840 8.840 9.404 -0.564 RESID 252 (E): N 112.900 112.900 117.867 -4.967 RESID 252 (E): HA 3.800 3.800 3.929 -0.129 RESID 252 (E): C 175.100 175.100 175.345 -0.245 RESID 252 (E): CA 57.900 57.900 57.815 0.085 RESID 252 (E): CB 27.500 27.500 27.543 -0.043 RESID 252 (E): H 8.844 8.844 8.896 -0.052 RESID 253 (V): N 121.850 121.850 120.077 1.773 RESID 253 (V): HA 3.430 3.430 4.112 -0.682 RESID 253 (V): C 177.600 177.600 175.651 1.949 RESID 253 (V): CA 65.300 65.300 63.380 1.920 RESID 253 (V): CB 31.700 31.700 32.214 -0.514 RESID 253 (V): H 9.496 9.496 8.389 1.107 RESID 254 (Q): N 124.200 124.200 126.404 -2.204 RESID 254 (Q): HA 4.500 4.500 4.518 -0.018 RESID 254 (Q): C 178.100 178.100 176.657 1.443 RESID 254 (Q): CA 54.800 54.800 54.352 0.448 RESID 254 (Q): CB 28.900 28.900 29.939 -1.039 RESID 254 (Q): H 8.332 8.332 8.497 -0.165 RESID 255 (G): N 116.625 116.625 110.889 5.736 RESID 255 (G): C 175.200 175.200 175.213 -0.013 RESID 255 (G): CA 46.500 46.500 46.273 0.227 RESID 255 (G): H 9.548 9.548 8.792 0.756 RESID 256 (M): N 127.475 127.475 123.754 3.721 RESID 256 (M): HA 4.440 4.440 4.471 -0.031 RESID 256 (M): C 176.500 176.500 177.357 -0.857 RESID 256 (M): CA 54.500 54.500 54.771 -0.271 RESID 256 (M): CB 34.200 34.200 31.025 3.175 RESID 256 (M): H 6.530 6.530 8.051 -1.521 RESID 257 (I): N 114.067 114.067 118.643 -4.576 RESID 257 (I): HA 3.670 3.670 3.953 -0.283 RESID 257 (I): C 178.100 178.100 177.183 0.917 RESID 257 (I): CA 63.700 63.700 63.410 0.290 RESID 257 (I): CB 37.200 37.200 37.704 -0.504 RESID 257 (I): H 7.603 7.603 8.614 -1.011 RESID 258 (Q): N 121.541 121.541 120.057 1.484 RESID 258 (Q): HA 3.640 3.640 4.018 -0.378 RESID 258 (Q): C 177.800 177.800 178.681 -0.881 RESID 258 (Q): CA 59.600 59.600 59.158 0.442 RESID 258 (Q): CB 24.312 24.312 28.210 -3.898 RESID 258 (Q): H 8.412 8.412 7.807 0.605 RESID 259 (L): N 113.497 113.497 118.879 -5.382 RESID 259 (L): HA 3.950 3.950 3.516 0.434 RESID 259 (L): C 178.100 178.100 179.021 -0.921 RESID 259 (L): CA 56.200 56.200 57.524 -1.324 RESID 259 (L): CB 41.859 41.859 40.715 1.143 RESID 259 (L): H 7.100 7.100 7.377 -0.277 RESID 260 (N): N 115.282 115.282 117.745 -2.463 RESID 260 (N): HA 4.620 4.620 4.756 -0.136 RESID 260 (N): C 177.200 177.200 177.257 -0.057 RESID 260 (N): CA 54.300 54.300 55.238 -0.938 RESID 260 (N): CB 37.659 37.659 38.478 -0.819 RESID 260 (N): H 7.084 7.084 7.776 -0.692 RESID 261 (G): N 110.497 110.497 105.500 4.997 RESID 261 (G): C 174.900 174.900 173.755 1.145 RESID 261 (G): CA 45.900 45.900 44.580 1.320 RESID 261 (G): H 8.588 8.588 8.076 0.512 RESID 262 (C): N 116.756 116.756 119.563 -2.807 RESID 262 (C): HA 4.570 4.570 4.611 -0.041 RESID 262 (C): C 175.100 175.100 174.509 0.591 RESID 262 (C): CA 58.000 58.000 58.817 -0.817 RESID 262 (C): CB 29.030 29.030 30.375 -1.345 RESID 262 (C): H 7.403 7.403 7.399 0.004 RESID 263 (Q): N 122.456 122.456 124.022 -1.566 RESID 263 (Q): HA 4.450 4.450 4.409 0.041 RESID 263 (Q): CA 54.900 54.900 55.098 -0.198 RESID 263 (Q): CB 27.300 27.300 28.582 -1.282 RESID 263 (Q): H 8.670 8.670 8.643 0.027 RESID 264 (P): HA 4.540 4.540 4.763 -0.223 RESID 264 (P): C 176.000 176.000 176.097 -0.097 RESID 264 (P): CA 63.800 63.800 63.407 0.393 RESID 264 (P): CB 32.200 32.200 32.388 -0.188 RESID 265 (M): N 121.911 121.911 118.796 3.115 RESID 265 (M): HA 4.960 4.960 5.162 -0.202 RESID 265 (M): C 173.600 173.600 174.661 -1.061 RESID 265 (M): CA 53.900 53.900 52.688 1.212 RESID 265 (M): CB 36.100 36.100 35.663 0.436 RESID 265 (M): H 9.112 9.112 8.907 0.205 RESID 266 (E): N 125.641 125.641 120.865 4.776 RESID 266 (E): HA 3.850 3.850 3.925 -0.075 RESID 266 (E): C 177.800 177.800 175.624 2.176 RESID 266 (E): CA 55.800 55.800 55.967 -0.167 RESID 266 (E): CB 30.594 30.594 30.217 0.377 RESID 266 (E): H 8.368 8.368 8.662 -0.294 RESID 267 (I): N 117.256 117.256 119.887 -2.631 RESID 267 (I): HA 5.440 5.440 4.898 0.542 RESID 267 (I): C 177.000 177.000 173.853 3.147 RESID 267 (I): CA 59.400 59.400 58.611 0.789 RESID 267 (I): CB 41.577 41.577 41.888 -0.311 RESID 267 (I): H 7.952 7.952 8.591 -0.639 RESID 268 (K): N 121.375 121.375 123.457 -2.082 RESID 268 (K): HA 4.670 4.670 4.740 -0.070 RESID 268 (K): C 175.600 175.600 175.645 -0.045 RESID 268 (K): CA 55.800 55.800 54.547 1.253 RESID 268 (K): CB 34.000 34.000 34.563 -0.563 RESID 268 (K): H 7.924 7.924 8.836 -0.912 RESID 269 (V): N 126.326 126.326 123.113 3.213 RESID 269 (V): HA 3.940 3.940 4.215 -0.275 RESID 269 (V): C 175.800 175.800 175.513 0.287 RESID 269 (V): CA 65.500 65.500 62.744 2.756 RESID 269 (V): CB 31.800 31.800 31.460 0.340 RESID 269 (V): H 8.903 8.903 8.201 0.702 RESID 270 (L): N 129.100 129.100 128.397 0.703 RESID 270 (L): HA 4.570 4.570 4.171 0.399 RESID 270 (L): C 176.300 176.300 177.656 -1.356 RESID 270 (L): CA 54.800 54.800 56.182 -1.382 RESID 270 (L): CB 43.300 43.300 42.162 1.138 RESID 270 (L): H 8.094 8.094 8.601 -0.507 RESID 271 (G): N 109.811 109.811 103.933 5.878 RESID 271 (G): CA 45.000 45.000 44.760 0.240 RESID 271 (G): H 8.155 8.155 7.929 0.226 RESID 272 (P): HA 4.010 4.010 4.260 -0.250 RESID 272 (P): CA 64.200 64.200 64.683 -0.483 RESID 272 (P): CB 31.512 31.512 31.945 -0.433 RESID 273 (Y): N 110.250 110.250 114.416 -4.166 RESID 273 (Y): HA 5.070 5.070 4.961 0.109 RESID 273 (Y): C 175.700 175.700 174.939 0.761 RESID 273 (Y): CA 56.500 56.500 55.972 0.528 RESID 273 (Y): CB 39.900 39.900 39.147 0.754 RESID 273 (Y): H 8.286 8.286 8.164 0.122 RESID 274 (T): N 109.652 109.652 113.998 -4.346 RESID 274 (T): HA 5.990 5.990 5.561 0.429 RESID 274 (T): C 175.400 175.400 173.597 1.803 RESID 274 (T): CA 59.500 59.500 60.022 -0.522 RESID 274 (T): CB 73.400 73.400 70.869 2.531 RESID 274 (T): H 7.322 7.322 7.330 -0.008 RESID 275 (F): N 117.511 117.511 125.115 -7.604 RESID 275 (F): HA 5.230 5.230 5.642 -0.412 RESID 275 (F): C 171.600 171.600 172.743 -1.143 RESID 275 (F): CA 56.600 56.600 54.408 2.192 RESID 275 (F): CB 41.400 41.400 43.079 -1.679 RESID 275 (F): H 8.450 8.450 9.415 -0.965 RESID 276 (S): N 116.875 116.875 115.952 0.923 RESID 276 (S): HA 5.750 5.750 5.640 0.110 RESID 276 (S): C 175.000 175.000 173.336 1.664 RESID 276 (S): CA 56.400 56.400 56.099 0.301 RESID 276 (S): CB 66.700 66.700 65.567 1.133 RESID 276 (S): H 10.234 10.234 9.041 1.193 RESID 277 (I): N 112.382 112.382 114.875 -2.493 RESID 277 (I): HA 4.880 4.880 4.722 0.158 RESID 277 (I): C 174.700 174.700 176.501 -1.801 RESID 277 (I): CA 59.900 59.900 59.030 0.870 RESID 277 (I): CB 39.400 39.400 41.746 -2.346 RESID 277 (I): H 8.372 8.372 8.847 -0.475 RESID 278 (C): N 117.170 117.170 119.981 -2.811 RESID 278 (C): HA 4.870 4.870 4.001 0.869 RESID 278 (C): C 172.700 172.700 174.584 -1.884 RESID 278 (C): CA 56.100 56.100 63.796 -7.696 RESID 278 (C): CB 30.859 30.859 27.451 3.408 RESID 278 (C): H 6.890 6.890 9.027 -2.138 RESID 279 (D): N 117.241 117.241 117.176 0.065 RESID 279 (D): HA 4.680 4.680 5.053 -0.373 RESID 279 (D): C 177.200 177.200 176.563 0.637 RESID 279 (D): CA 55.700 55.700 53.325 2.375 RESID 279 (D): CB 40.000 40.000 42.481 -2.481 RESID 279 (D): H 8.387 8.387 7.623 0.764 RESID 280 (T): N 121.511 121.511 118.971 2.540 RESID 280 (T): HA 3.270 3.270 3.023 0.247 RESID 280 (T): C 176.400 176.400 176.136 0.264 RESID 280 (T): CA 60.300 60.300 64.732 -4.432 RESID 280 (T): CB 68.600 68.600 68.681 -0.081 RESID 280 (T): H 8.845 8.845 8.402 0.443 RESID 281 (S): N 118.311 118.311 117.212 1.099 RESID 281 (S): HA 4.290 4.290 4.185 0.105 RESID 281 (S): C 174.300 174.300 174.838 -0.538 RESID 281 (S): CA 62.900 62.900 61.456 1.444 RESID 281 (S): CB 63.000 63.000 62.773 0.227 RESID 281 (S): H 8.302 8.302 8.954 -0.652 RESID 282 (N): N 116.341 116.341 117.472 -1.131 RESID 282 (N): HA 5.020 5.020 4.587 0.433 RESID 282 (N): C 175.700 175.700 175.486 0.214 RESID 282 (N): CA 52.300 52.300 54.111 -1.811 RESID 282 (N): CB 39.100 39.100 38.699 0.401 RESID 282 (N): H 8.177 8.177 7.902 0.275 RESID 283 (F): N 121.126 121.126 120.195 0.931 RESID 283 (F): HA 4.760 4.760 4.681 0.079 RESID 283 (F): C 174.800 174.800 175.737 -0.937 RESID 283 (F): CA 53.000 53.000 58.892 -5.892 RESID 283 (F): CB 37.747 37.747 40.102 -2.355 RESID 283 (F): H 7.602 7.602 7.799 -0.197 RESID 284 (S): N 115.267 115.267 111.323 3.944 RESID 284 (S): HA 4.540 4.540 4.491 0.049 RESID 284 (S): C 172.200 172.200 172.264 -0.064 RESID 284 (S): CA 59.200 59.200 57.926 1.274 RESID 284 (S): CB 63.800 63.800 63.720 0.080 RESID 284 (S): H 8.080 8.080 8.294 -0.214 RESID 285 (D): N 117.352 117.352 122.537 -5.185 RESID 285 (D): HA 4.130 4.130 4.869 -0.739 RESID 285 (D): C 176.100 176.100 175.188 0.912 RESID 285 (D): CA 55.700 55.700 54.088 1.612 RESID 285 (D): CB 40.700 40.700 42.071 -1.371 RESID 285 (D): H 7.902 7.902 8.490 -0.588 RESID 286 (Y): N 121.600 121.600 124.720 -3.120 RESID 286 (Y): HA 3.870 3.870 4.338 -0.468 RESID 286 (Y): C 175.100 175.100 174.940 0.160 RESID 286 (Y): CA 61.200 61.200 59.341 1.859 RESID 286 (Y): CB 39.900 39.900 39.023 0.877 RESID 286 (Y): H 9.200 9.200 8.642 0.558 RESID 287 (I): N 126.000 126.000 128.087 -2.087 RESID 287 (I): HA 4.040 4.040 4.053 -0.013 RESID 287 (I): C 173.800 173.800 175.478 -1.678 RESID 287 (I): CA 63.100 63.100 61.936 1.164 RESID 287 (I): CB 40.982 40.982 39.498 1.484 RESID 287 (I): H 7.180 7.180 8.483 -1.303 RESID 288 (R): N 111.075 111.075 114.836 -3.761 RESID 288 (R): HA 4.510 4.510 4.417 0.093 RESID 288 (R): C 173.800 173.800 175.421 -1.621 RESID 288 (R): CA 56.000 56.000 54.659 1.341 RESID 288 (R): CB 31.000 31.000 33.510 -2.510 RESID 288 (R): H 6.310 6.310 7.027 -0.717 RESID 289 (G): N 105.011 105.011 107.189 -2.178 RESID 289 (G): C 174.000 174.000 173.436 0.564 RESID 289 (G): CA 44.900 44.900 45.196 -0.296 RESID 289 (G): H 8.540 8.540 8.531 0.009 RESID 290 (G): N 105.652 105.652 108.799 -3.147 RESID 290 (G): C 173.400 173.400 173.194 0.206 RESID 290 (G): CA 44.600 44.600 44.751 -0.151 RESID 290 (G): H 8.172 8.172 8.064 0.108 RESID 291 (I): N 126.175 126.175 124.997 1.178 RESID 291 (I): HA 4.930 4.930 5.107 -0.177 RESID 291 (I): C 175.400 175.400 174.491 0.909 RESID 291 (I): CA 60.500 60.500 58.594 1.906 RESID 291 (I): CB 40.912 40.912 40.779 0.133 RESID 291 (I): H 9.396 9.396 9.220 0.176 RESID 292 (V): N 127.800 127.800 127.327 0.473 RESID 292 (V): HA 4.960 4.960 4.645 0.315 RESID 292 (V): C 173.100 173.100 173.790 -0.690 RESID 292 (V): CA 57.800 57.800 59.667 -1.867 RESID 292 (V): CB 34.350 34.350 34.984 -0.634 RESID 292 (V): H 9.432 9.432 9.061 0.371 RESID 293 (S): N 120.970 120.970 122.508 -1.538 RESID 293 (S): HA 5.380 5.380 5.696 -0.316 RESID 293 (S): C 173.300 173.300 172.630 0.670 RESID 293 (S): CA 56.700 56.700 56.077 0.623 RESID 293 (S): CB 66.000 66.000 66.358 -0.357 RESID 293 (S): H 8.620 8.620 9.090 -0.470 RESID 294 (Q): N 122.400 122.400 124.537 -2.137 RESID 294 (Q): HA 4.250 4.250 4.074 0.176 RESID 294 (Q): C 175.600 175.600 174.711 0.889 RESID 294 (Q): CA 56.200 56.200 55.465 0.735 RESID 294 (Q): CB 30.700 30.700 29.375 1.325 RESID 294 (Q): H 8.400 8.400 9.050 -0.650 RESID 295 (V): N 124.450 124.450 122.404 2.046 RESID 295 (V): HA 4.110 4.110 4.372 -0.262 RESID 295 (V): C 175.500 175.500 174.720 0.780 RESID 295 (V): CA 61.400 61.400 60.836 0.564 RESID 295 (V): CB 33.600 33.600 32.422 1.178 RESID 295 (V): H 8.584 8.584 9.161 -0.577 RESID 296 (K): N 126.326 126.326 127.374 -1.048 RESID 296 (K): HA 4.350 4.350 4.328 0.022 RESID 296 (K): C 175.800 175.800 176.834 -1.034 RESID 296 (K): CA 55.700 55.700 55.907 -0.207 RESID 296 (K): CB 32.300 32.300 32.166 0.134 RESID 296 (K): H 8.504 8.504 8.354 0.150 RESID 297 (V): N 123.000 123.000 123.353 -0.353 RESID 297 (V): HA 4.280 4.280 3.904 0.376 RESID 297 (V): CA 59.500 59.500 61.125 -1.625 RESID 297 (V): CB 32.600 32.600 30.838 1.762 RESID 297 (V): H 8.033 8.033 8.019 0.014 RESID 298 (P): HA 4.310 4.310 4.381 -0.071 RESID 298 (P): C 176.600 176.600 176.650 -0.050 RESID 298 (P): CA 63.100 63.100 63.644 -0.544 RESID 298 (P): CB 32.100 32.100 32.051 0.049 RESID 299 (K): N 121.600 121.600 122.905 -1.305 RESID 299 (K): HA 4.300 4.300 4.544 -0.244 RESID 299 (K): CA 56.300 56.300 54.718 1.582 RESID 299 (K): CB 32.167 32.167 34.081 -1.914 RESID 299 (K): H 8.270 8.270 8.391 -0.121 RESID 300 (K): N 121.600 121.600 121.591 0.009 RESID 300 (K): HA 4.300 4.300 4.362 -0.062 RESID 300 (K): C 176.300 176.300 176.676 -0.376 RESID 300 (K): CA 56.200 56.200 55.974 0.226 RESID 300 (K): CB 33.200 33.200 32.993 0.207 RESID 300 (K): H 8.270 8.270 8.326 -0.056 RESID 301 (I): N 122.500 122.500 118.193 4.307 RESID 301 (I): HA 4.930 4.930 4.049 0.881 RESID 301 (I): CA 60.900 60.900 62.416 -1.516 RESID 301 (I): CB 41.035 41.035 37.437 3.598 RESID 301 (I): H 8.140 8.140 8.269 -0.129 RESID 302 (S): N 114.296 114.296 122.294 -7.998 RESID 302 (S): HA 4.408 4.408 4.699 -0.291 RESID 302 (S): C 173.000 173.000 173.273 -0.273 RESID 302 (S): CA 58.200 58.200 57.538 0.662 RESID 302 (S): CB 63.887 63.887 65.098 -1.211 RESID 302 (S): H 8.269 8.269 8.116 0.153 RESID 303 (F): N 123.025 123.025 123.262 -0.237 RESID 303 (F): HA 4.656 4.656 4.758 -0.102 RESID 303 (F): CA 52.700 52.700 57.533 -4.833 RESID 303 (F): CB 39.427 39.427 39.548 -0.122 RESID 303 (F): H 7.998 7.998 8.509 -0.511 RESID 304 (K): HA 4.290 4.290 4.387 -0.097 RESID 304 (K): C 176.000 176.000 175.343 0.657 RESID 304 (K): CA 56.200 56.200 53.973 2.227 RESID 304 (K): CB 33.300 33.300 34.789 -1.489 RESID 305 (S): N 117.130 117.130 117.765 -0.635 RESID 305 (S): HA 4.410 4.410 4.038 0.372 RESID 305 (S): C 173.900 173.900 175.070 -1.170 RESID 305 (S): CA 58.100 58.100 58.562 -0.462 RESID 305 (S): CB 63.900 63.900 61.967 1.933 RESID 305 (S): H 8.168 8.168 8.258 -0.090 RESID 306 (L): N 125.211 125.211 123.724 1.487 RESID 306 (L): HA 4.600 4.600 4.462 0.138 RESID 306 (L): CA 53.200 53.200 53.121 0.079 RESID 306 (L): CB 41.873 41.873 40.754 1.119 RESID 306 (L): H 8.214 8.214 7.432 0.782 RESID 307 (P): HA 4.380 4.380 4.381 -0.001 RESID 307 (P): C 176.700 176.700 176.260 0.440 RESID 307 (P): CA 63.200 63.200 62.679 0.521 RESID 307 (P): CB 32.000 32.000 32.179 -0.179 RESID 308 (A): N 123.975 123.975 124.881 -0.906 RESID 308 (A): HA 4.260 4.260 4.093 0.167 RESID 308 (A): C 177.900 177.900 177.943 -0.043 RESID 308 (A): CA 52.800 52.800 53.123 -0.323 RESID 308 (A): CB 19.200 19.200 18.860 0.340 RESID 308 (A): H 8.318 8.318 8.229 0.089 RESID 309 (S): N 114.167 114.167 117.048 -2.881 RESID 309 (S): HA 4.380 4.380 4.304 0.076 RESID 309 (S): C 174.300 174.300 174.381 -0.081 RESID 309 (S): CA 58.200 58.200 58.297 -0.097 RESID 309 (S): CB 63.800 63.800 63.887 -0.087 RESID 309 (S): H 8.150 8.150 8.273 -0.123 RESID 310 (L): N 123.985 123.985 124.368 -0.383 RESID 310 (L): HA 4.400 4.400 4.401 -0.001 RESID 310 (L): C 176.900 176.900 177.250 -0.350 RESID 310 (L): CA 55.300 55.300 55.042 0.258 RESID 310 (L): CB 42.312 42.312 42.472 -0.160 RESID 310 (L): H 8.185 8.185 8.316 -0.131 RESID 311 (V): N 120.941 120.941 120.826 0.115 RESID 311 (V): HA 4.130 4.130 4.445 -0.315 RESID 311 (V): C 175.100 175.100 175.570 -0.470 RESID 311 (V): CA 62.200 62.200 61.703 0.497 RESID 311 (V): CB 32.900 32.900 32.607 0.293 RESID 311 (V): H 7.989 7.989 8.156 -0.167 N HA C CA CB H RESID 203 (G): 2.372 ----- -0.550 -1.619 ----- 0.009 RESID 204 (E): 0.181 0.166 -1.863 -2.492 1.305 -0.171 RESID 205 (E): 3.577 0.082 -1.568 -1.785 0.208 0.989 RESID 206 (M): 1.304 -0.116 0.794 0.438 1.077 -0.298 RESID 207 (V): 2.032 -0.124 1.753 1.088 -2.637 0.519 RESID 208 (L): 0.863 -0.117 -0.642 0.167 -0.245 0.031 RESID 209 (T): 1.150 0.138 -0.622 0.399 2.372 -0.434 RESID 210 (D): 0.951 0.322 -0.344 -1.586 0.953 0.094 RESID 211 (S): 0.196 0.228 0.801 -0.163 0.904 0.200 RESID 212 (N): -3.703 0.050 -1.051 0.824 0.127 0.421 RESID 213 (G): -7.857 ----- -0.493 -0.812 ----- -0.378 RESID 214 (E): -4.742 -0.014 0.112 0.016 1.420 -0.283 RESID 215 (Q): -3.334 -0.017 ----- 0.208 0.351 0.327 RESID 216 (P): ----- 0.046 0.712 0.261 0.383 ----- RESID 217 (L): -0.333 -0.050 -0.147 1.049 0.385 -0.006 RESID 218 (S): -8.128 0.368 -0.342 0.302 1.805 -0.419 RESID 219 (A): -2.860 0.092 -0.229 0.346 0.409 0.024 RESID 220 (M): -2.187 0.581 0.353 0.452 1.153 0.014 RESID 221 (V): -1.321 -0.002 0.491 0.858 1.515 -0.513 RESID 222 (S): -2.842 0.294 -0.491 -2.705 1.512 0.616 RESID 223 (M): 3.443 0.105 -0.696 0.609 -3.691 -0.571 RESID 224 (V): 0.922 0.328 0.130 1.323 0.246 -1.506 RESID 225 (T): -6.614 -0.331 0.022 -0.089 1.205 -0.632 RESID 226 (K): -6.585 0.176 -1.163 -2.584 0.098 -0.636 RESID 227 (D): -1.123 -0.350 -1.137 -0.094 -1.775 -0.977 RESID 228 (N): -4.786 0.176 ----- -1.822 -0.543 0.493 RESID 229 (P): ----- -0.327 -0.858 0.741 2.381 ----- RESID 230 (G): -3.299 ----- 0.083 1.550 ----- -0.332 RESID 231 (V): -2.477 -1.140 1.296 2.466 -2.327 0.438 RESID 232 (V): 6.370 -0.473 0.478 0.919 -4.064 -0.375 RESID 233 (T): 0.749 -0.473 0.564 -0.482 -0.620 -0.320 RESID 234 (C): 1.882 0.081 -0.574 1.208 0.142 -0.292 RESID 235 (L): 0.461 -0.066 -0.575 0.439 -0.001 -0.332 RESID 236 (D): -1.653 1.092 -2.275 -2.124 -0.874 -0.110 RESID 237 (E): -3.674 -0.520 -1.632 -0.427 -1.024 -0.870 RESID 238 (A): -2.487 0.251 -0.493 0.186 2.930 0.201 RESID 239 (R): -2.363 0.137 1.250 -0.073 1.167 -0.330 RESID 240 (H): 1.024 0.171 -0.210 0.801 0.545 -0.572 RESID 241 (G): 0.210 ----- 0.810 0.435 ----- 0.119 RESID 242 (F): 5.179 0.039 -1.193 -1.133 -0.349 2.659 RESID 243 (E): -2.680 0.031 -0.342 -0.107 0.320 0.553 RESID 244 (T): 1.995 -0.320 -0.668 1.073 1.013 0.396 RESID 245 (G): -0.358 ----- 0.508 -0.323 ----- -0.642 RESID 246 (D): 0.097 -0.325 -0.510 2.554 -1.453 -0.127 RESID 247 (F): 0.668 -0.168 0.975 -0.674 0.133 0.340 RESID 248 (V): -7.537 0.276 1.328 -1.095 0.158 -0.291 RESID 249 (S): -1.953 -0.293 -0.607 0.270 -0.910 -0.495 RESID 250 (F): 0.931 0.092 -0.887 0.386 0.150 0.199 RESID 251 (S): -2.568 -0.123 -0.526 0.399 0.022 -0.564 RESID 252 (E): -4.967 -0.129 -0.245 0.085 -0.043 -0.052 RESID 253 (V): 1.773 -0.682 1.949 1.920 -0.514 1.107 RESID 254 (Q): -2.204 -0.018 1.443 0.448 -1.039 -0.165 RESID 255 (G): 5.736 ----- -0.013 0.227 ----- 0.756 RESID 256 (M): 3.721 -0.031 -0.857 -0.271 3.175 -1.521 RESID 257 (I): -4.576 -0.283 0.917 0.290 -0.504 -1.011 RESID 258 (Q): 1.484 -0.378 -0.881 0.442 -3.898 0.605 RESID 259 (L): -5.382 0.434 -0.921 -1.324 1.143 -0.277 RESID 260 (N): -2.463 -0.136 -0.057 -0.938 -0.819 -0.692 RESID 261 (G): 4.997 ----- 1.145 1.320 ----- 0.512 RESID 262 (C): -2.807 -0.041 0.591 -0.817 -1.345 0.004 RESID 263 (Q): -1.566 0.041 ----- -0.198 -1.282 0.027 RESID 264 (P): ----- -0.223 -0.097 0.393 -0.188 ----- RESID 265 (M): 3.115 -0.202 -1.061 1.212 0.436 0.205 RESID 266 (E): 4.776 -0.075 2.176 -0.167 0.377 -0.294 RESID 267 (I): -2.631 0.542 3.147 0.789 -0.311 -0.639 RESID 268 (K): -2.082 -0.070 -0.045 1.253 -0.563 -0.912 RESID 269 (V): 3.213 -0.275 0.287 2.756 0.340 0.702 RESID 270 (L): 0.703 0.399 -1.356 -1.382 1.138 -0.507 RESID 271 (G): 5.878 ----- ----- 0.240 ----- 0.226 RESID 272 (P): ----- -0.250 ----- -0.483 -0.433 ----- RESID 273 (Y): -4.166 0.109 0.761 0.528 0.754 0.122 RESID 274 (T): -4.346 0.429 1.803 -0.522 2.531 -0.008 RESID 275 (F): -7.604 -0.412 -1.143 2.192 -1.679 -0.965 RESID 276 (S): 0.923 0.110 1.664 0.301 1.133 1.193 RESID 277 (I): -2.493 0.158 -1.801 0.870 -2.346 -0.475 RESID 278 (C): -2.811 0.869 -1.884 -7.696 3.408 -2.138 RESID 279 (D): 0.065 -0.373 0.637 2.375 -2.481 0.764 RESID 280 (T): 2.540 0.247 0.264 -4.432 -0.081 0.443 RESID 281 (S): 1.099 0.105 -0.538 1.444 0.227 -0.652 RESID 282 (N): -1.131 0.433 0.214 -1.811 0.401 0.275 RESID 283 (F): 0.931 0.079 -0.937 -5.892 -2.355 -0.197 RESID 284 (S): 3.944 0.049 -0.064 1.274 0.080 -0.214 RESID 285 (D): -5.185 -0.739 0.912 1.612 -1.371 -0.588 RESID 286 (Y): -3.120 -0.468 0.160 1.859 0.877 0.558 RESID 287 (I): -2.087 -0.013 -1.678 1.164 1.484 -1.303 RESID 288 (R): -3.761 0.093 -1.621 1.341 -2.510 -0.717 RESID 289 (G): -2.178 ----- 0.564 -0.296 ----- 0.009 RESID 290 (G): -3.147 ----- 0.206 -0.151 ----- 0.108 RESID 291 (I): 1.178 -0.177 0.909 1.906 0.133 0.176 RESID 292 (V): 0.473 0.315 -0.690 -1.867 -0.634 0.371 RESID 293 (S): -1.538 -0.316 0.670 0.623 -0.357 -0.470 RESID 294 (Q): -2.137 0.176 0.889 0.735 1.325 -0.650 RESID 295 (V): 2.046 -0.262 0.780 0.564 1.178 -0.577 RESID 296 (K): -1.048 0.022 -1.034 -0.207 0.134 0.150 RESID 297 (V): -0.353 0.376 ----- -1.625 1.762 0.014 RESID 298 (P): ----- -0.071 -0.050 -0.544 0.049 ----- RESID 299 (K): -1.305 -0.244 ----- 1.582 -1.914 -0.121 RESID 300 (K): 0.009 -0.062 -0.376 0.226 0.207 -0.056 RESID 301 (I): 4.307 0.881 ----- -1.516 3.598 -0.129 RESID 302 (S): -7.998 -0.291 -0.273 0.662 -1.211 0.153 RESID 303 (F): -0.237 -0.102 ----- -4.833 -0.122 -0.511 RESID 304 (K): ----- -0.097 0.657 2.227 -1.489 ----- RESID 305 (S): -0.635 0.372 -1.170 -0.462 1.933 -0.090 RESID 306 (L): 1.487 0.138 ----- 0.079 1.119 0.782 RESID 307 (P): ----- -0.001 0.440 0.521 -0.179 ----- RESID 308 (A): -0.906 0.167 -0.043 -0.323 0.340 0.089 RESID 309 (S): -2.881 0.076 -0.081 -0.097 -0.087 -0.123 RESID 310 (L): -0.383 -0.001 -0.350 0.258 -0.160 -0.131 RESID 311 (V): 0.115 -0.315 -0.470 0.497 0.293 -0.167 DATA CS_STAT_INFO N RMS: 3.304 ppm Count: 103 Average Difference: 0.828 +/- 3.215 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 120 Average Difference: -0.042 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 100 Average Difference: 0.078 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.605 ppm Count: 110 Average Difference: 0.039 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 100 Average Difference: -0.079 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 103 Average Difference: 0.107 +/- 0.620 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 120.597 -0.298 RESID 202 (F): HA 4.610 4.610 4.021 0.589 RESID 202 (F): C 176.200 176.200 176.975 -0.775 RESID 202 (F): CA 57.800 57.800 59.674 -1.874 RESID 202 (F): CB 39.500 39.500 37.044 2.456 RESID 202 (F): H 8.290 8.290 8.747 -0.457 RESID 203 (G): N 110.325 110.325 107.322 3.003 RESID 203 (G): C 174.300 174.300 174.021 0.279 RESID 203 (G): CA 45.400 45.400 46.704 -1.304 RESID 203 (G): H 8.264 8.264 8.340 -0.076 RESID 204 (E): N 120.500 120.500 119.574 0.926 RESID 204 (E): HA 4.280 4.280 4.123 0.157 RESID 204 (E): C 176.500 176.500 178.400 -1.900 RESID 204 (E): CA 56.600 56.600 58.243 -1.643 RESID 204 (E): CB 30.500 30.500 29.032 1.468 RESID 204 (E): H 8.390 8.390 8.390 0.000 RESID 205 (E): N 121.326 121.326 117.892 3.434 RESID 205 (E): HA 4.230 4.230 4.185 0.045 RESID 205 (E): C 176.300 176.300 176.768 -0.468 RESID 205 (E): CA 56.700 56.700 57.796 -1.096 RESID 205 (E): CB 30.200 30.200 29.811 0.389 RESID 205 (E): H 8.510 8.510 8.106 0.404 RESID 206 (M): N 121.575 121.575 121.116 0.459 RESID 206 (M): HA 4.430 4.430 4.492 -0.062 RESID 206 (M): C 175.700 175.700 174.591 1.109 RESID 206 (M): CA 55.600 55.600 55.459 0.141 RESID 206 (M): CB 33.000 33.000 32.614 0.386 RESID 206 (M): H 8.280 8.280 7.765 0.515 RESID 207 (V): N 122.300 122.300 121.310 0.990 RESID 207 (V): HA 4.090 4.090 4.562 -0.472 RESID 207 (V): C 175.900 175.900 173.561 2.339 RESID 207 (V): CA 62.300 62.300 59.467 2.833 RESID 207 (V): CB 32.800 32.800 34.470 -1.670 RESID 207 (V): H 8.130 8.130 7.698 0.432 RESID 208 (L): N 126.441 126.441 120.490 5.951 RESID 208 (L): HA 4.450 4.450 4.780 -0.330 RESID 208 (L): C 177.300 177.300 177.760 -0.460 RESID 208 (L): CA 55.000 55.000 54.345 0.655 RESID 208 (L): CB 42.400 42.400 45.270 -2.870 RESID 208 (L): H 8.362 8.362 8.245 0.117 RESID 209 (T): N 114.752 114.752 114.274 0.478 RESID 209 (T): HA 4.350 4.350 4.293 0.057 RESID 209 (T): C 174.200 174.200 175.423 -1.223 RESID 209 (T): CA 61.600 61.600 63.751 -2.151 RESID 209 (T): CB 69.925 69.925 69.391 0.534 RESID 209 (T): H 8.087 8.087 8.256 -0.169 RESID 210 (D): N 122.500 122.500 120.872 1.628 RESID 210 (D): HA 4.640 4.640 4.470 0.170 RESID 210 (D): C 176.500 176.500 175.826 0.674 RESID 210 (D): CA 54.300 54.300 55.041 -0.741 RESID 210 (D): CB 41.400 41.400 40.311 1.089 RESID 210 (D): H 8.324 8.324 8.609 -0.285 RESID 211 (S): N 116.300 116.300 115.655 0.645 RESID 211 (S): HA 4.430 4.430 4.331 0.099 RESID 211 (S): C 174.700 174.700 174.128 0.572 RESID 211 (S): CA 58.600 58.600 58.730 -0.130 RESID 211 (S): CB 63.700 63.700 63.960 -0.260 RESID 211 (S): H 8.295 8.295 7.966 0.329 RESID 212 (N): N 120.626 120.626 122.807 -2.181 RESID 212 (N): HA 4.730 4.730 4.648 0.082 RESID 212 (N): C 175.800 175.800 175.980 -0.180 RESID 212 (N): CA 53.600 53.600 52.384 1.216 RESID 212 (N): CB 39.000 39.000 38.116 0.884 RESID 212 (N): H 8.500 8.500 8.746 -0.246 RESID 213 (G): N 108.767 108.767 112.453 -3.686 RESID 213 (G): C 174.100 174.100 173.670 0.430 RESID 213 (G): CA 45.400 45.400 46.011 -0.611 RESID 213 (G): H 8.278 8.278 7.916 0.362 RESID 214 (E): N 120.375 120.375 119.894 0.481 RESID 214 (E): HA 4.270 4.270 4.171 0.099 RESID 214 (E): C 176.300 176.300 176.010 0.290 RESID 214 (E): CA 56.400 56.400 56.770 -0.369 RESID 214 (E): CB 30.500 30.500 30.012 0.488 RESID 214 (E): H 8.207 8.207 8.149 0.058 RESID 215 (Q): N 122.350 122.350 124.178 -1.828 RESID 215 (Q): HA 4.590 4.590 4.607 -0.017 RESID 215 (Q): CA 53.600 53.600 53.232 0.368 RESID 215 (Q): CB 28.870 28.870 28.044 0.826 RESID 215 (Q): H 8.410 8.410 8.364 0.046 RESID 216 (P): HA 4.430 4.430 4.444 -0.014 RESID 216 (P): C 176.700 176.700 176.311 0.389 RESID 216 (P): CA 62.800 62.800 62.802 -0.002 RESID 216 (P): CB 32.700 32.700 32.462 0.238 RESID 217 (L): N 124.300 124.300 123.846 0.454 RESID 217 (L): HA 4.500 4.500 4.517 -0.017 RESID 217 (L): C 176.200 176.200 176.425 -0.225 RESID 217 (L): CA 55.300 55.300 55.182 0.118 RESID 217 (L): CB 42.980 42.980 42.844 0.136 RESID 217 (L): H 8.570 8.570 9.238 -0.668 RESID 218 (S): N 115.300 115.300 117.955 -2.655 RESID 218 (S): HA 5.790 5.790 5.618 0.172 RESID 218 (S): C 172.900 172.900 172.739 0.161 RESID 218 (S): CA 57.200 57.200 57.334 -0.134 RESID 218 (S): CB 67.300 67.300 66.680 0.620 RESID 218 (S): H 8.260 8.260 8.515 -0.255 RESID 219 (A): N 123.275 123.275 123.710 -0.435 RESID 219 (A): HA 4.780 4.780 4.713 0.067 RESID 219 (A): C 175.300 175.300 175.167 0.133 RESID 219 (A): CA 51.200 51.200 51.094 0.106 RESID 219 (A): CB 22.900 22.900 22.198 0.702 RESID 219 (A): H 9.353 9.353 9.152 0.201 RESID 220 (M): N 118.970 118.970 120.621 -1.651 RESID 220 (M): HA 5.080 5.080 4.506 0.574 RESID 220 (M): C 176.300 176.300 175.950 0.350 RESID 220 (M): CA 54.700 54.700 56.039 -1.339 RESID 220 (M): CB 32.900 32.900 33.045 -0.145 RESID 220 (M): H 8.748 8.748 8.520 0.228 RESID 221 (V): N 124.211 124.211 123.229 0.982 RESID 221 (V): HA 3.920 3.920 4.213 -0.293 RESID 221 (V): C 175.100 175.100 175.648 -0.548 RESID 221 (V): CA 64.000 64.000 62.575 1.425 RESID 221 (V): CB 33.500 33.500 31.636 1.865 RESID 221 (V): H 8.114 8.114 8.765 -0.651 RESID 222 (S): N 119.075 119.075 123.603 -4.528 RESID 222 (S): HA 4.720 4.720 4.442 0.278 RESID 222 (S): C 173.600 173.600 174.192 -0.592 RESID 222 (S): CA 58.200 58.200 60.508 -2.308 RESID 222 (S): CB 65.700 65.700 64.804 0.896 RESID 222 (S): H 9.344 9.344 9.103 0.241 RESID 223 (M): N 119.367 119.367 116.307 3.060 RESID 223 (M): HA 4.040 4.040 4.163 -0.123 RESID 223 (M): C 173.100 173.100 173.267 -0.167 RESID 223 (M): CA 55.100 55.100 54.855 0.244 RESID 223 (M): CB 32.700 32.700 36.552 -3.852 RESID 223 (M): H 7.450 7.450 7.733 -0.283 RESID 224 (V): N 121.000 121.000 121.319 -0.319 RESID 224 (V): HA 4.650 4.650 4.372 0.278 RESID 224 (V): C 175.600 175.600 176.011 -0.411 RESID 224 (V): CA 61.900 61.900 59.599 2.301 RESID 224 (V): CB 34.491 34.491 32.874 1.617 RESID 224 (V): H 5.910 5.910 7.331 -1.421 RESID 225 (T): N 115.726 115.726 119.087 -3.361 RESID 225 (T): HA 4.250 4.250 4.468 -0.218 RESID 225 (T): C 173.600 173.600 174.637 -1.037 RESID 225 (T): CA 60.900 60.900 61.195 -0.295 RESID 225 (T): CB 70.700 70.700 69.891 0.809 RESID 225 (T): H 8.435 8.435 8.943 -0.508 RESID 226 (K): N 122.675 122.675 126.265 -3.590 RESID 226 (K): HA 4.290 4.290 4.253 0.037 RESID 226 (K): C 174.200 174.200 175.291 -1.091 RESID 226 (K): CA 54.700 54.700 56.747 -2.047 RESID 226 (K): CB 32.100 32.100 32.016 0.084 RESID 226 (K): H 8.286 8.286 8.734 -0.448 RESID 227 (D): N 123.841 123.841 122.571 1.270 RESID 227 (D): HA 4.400 4.400 4.808 -0.408 RESID 227 (D): C 172.100 172.100 173.664 -1.564 RESID 227 (D): CA 52.800 52.800 52.745 0.055 RESID 227 (D): CB 43.400 43.400 44.981 -1.581 RESID 227 (D): H 8.387 8.387 8.577 -0.190 RESID 228 (N): N 113.926 113.926 117.316 -3.390 RESID 228 (N): HA 5.290 5.290 5.051 0.239 RESID 228 (N): CA 48.600 48.600 51.227 -2.627 RESID 228 (N): CB 39.500 39.500 39.900 -0.400 RESID 228 (N): H 8.812 8.812 8.366 0.446 RESID 229 (P): HA 4.680 4.680 5.005 -0.325 RESID 229 (P): C 175.700 175.700 176.541 -0.841 RESID 229 (P): CA 63.500 63.500 62.860 0.640 RESID 229 (P): CB 35.200 35.200 32.628 2.572 RESID 230 (G): N 105.741 105.741 108.630 -2.889 RESID 230 (G): C 173.200 173.200 172.934 0.266 RESID 230 (G): CA 46.500 46.500 44.832 1.668 RESID 230 (G): H 8.480 8.480 8.754 -0.274 RESID 231 (V): N 121.525 121.525 124.460 -2.935 RESID 231 (V): HA 4.220 4.220 5.407 -1.187 RESID 231 (V): C 175.800 175.800 174.478 1.322 RESID 231 (V): CA 62.500 62.500 59.750 2.750 RESID 231 (V): CB 33.400 33.400 35.657 -2.257 RESID 231 (V): H 8.178 8.178 8.524 -0.346 RESID 232 (V): N 131.550 131.550 126.842 4.708 RESID 232 (V): HA 4.510 4.510 5.363 -0.853 RESID 232 (V): C 174.500 174.500 174.235 0.265 RESID 232 (V): CA 60.600 60.600 58.950 1.650 RESID 232 (V): CB 32.477 32.477 36.644 -4.167 RESID 232 (V): H 9.260 9.260 9.629 -0.369 RESID 233 (T): N 121.082 121.082 115.441 5.641 RESID 233 (T): HA 4.920 4.920 5.681 -0.761 RESID 233 (T): C 174.900 174.900 175.050 -0.150 RESID 233 (T): CA 61.400 61.400 59.761 1.639 RESID 233 (T): CB 70.300 70.300 70.654 -0.354 RESID 233 (T): H 8.702 8.702 8.848 -0.146 RESID 234 (C): N 125.711 125.711 119.923 5.788 RESID 234 (C): HA 5.070 5.070 5.199 -0.129 RESID 234 (C): C 173.700 173.700 173.932 -0.232 RESID 234 (C): CA 59.200 59.200 57.825 1.375 RESID 234 (C): CB 29.900 29.900 31.857 -1.957 RESID 234 (C): H 8.962 8.962 8.879 0.083 RESID 235 (L): N 122.311 122.311 122.787 -0.476 RESID 235 (L): HA 4.030 4.030 4.149 -0.119 RESID 235 (L): C 177.000 177.000 177.382 -0.382 RESID 235 (L): CA 56.000 56.000 55.791 0.209 RESID 235 (L): CB 43.130 43.130 43.158 -0.028 RESID 235 (L): H 8.213 8.213 8.487 -0.274 RESID 236 (D): N 122.000 122.000 125.447 -3.447 RESID 236 (D): HA 4.020 4.020 2.429 1.591 RESID 236 (D): C 175.600 175.600 177.561 -1.961 RESID 236 (D): CA 55.400 55.400 57.072 -1.672 RESID 236 (D): CB 39.300 39.300 40.229 -0.929 RESID 236 (D): H 8.410 8.410 8.538 -0.128 RESID 237 (E): N 114.911 114.911 116.407 -1.496 RESID 237 (E): HA 3.540 3.540 4.137 -0.597 RESID 237 (E): C 175.400 175.400 175.623 -0.223 RESID 237 (E): CA 57.600 57.600 56.530 1.070 RESID 237 (E): CB 28.300 28.300 29.646 -1.346 RESID 237 (E): H 7.655 7.655 8.306 -0.651 RESID 238 (A): N 121.026 121.026 123.390 -2.364 RESID 238 (A): HA 4.380 4.380 4.452 -0.072 RESID 238 (A): C 176.100 176.100 176.274 -0.174 RESID 238 (A): CA 51.900 51.900 51.012 0.888 RESID 238 (A): CB 20.300 20.300 19.244 1.056 RESID 238 (A): H 7.467 7.467 7.413 0.054 RESID 239 (R): N 119.941 119.941 125.897 -5.956 RESID 239 (R): HA 4.000 4.000 4.330 -0.330 RESID 239 (R): C 177.500 177.500 176.694 0.806 RESID 239 (R): CA 55.900 55.900 55.239 0.661 RESID 239 (R): CB 29.600 29.600 29.666 -0.066 RESID 239 (R): H 8.135 8.135 8.464 -0.329 RESID 240 (H): N 120.575 120.575 121.086 -0.511 RESID 240 (H): HA 4.020 4.020 3.847 0.173 RESID 240 (H): C 175.700 175.700 175.943 -0.243 RESID 240 (H): CA 57.300 57.300 56.603 0.697 RESID 240 (H): CB 29.059 29.059 28.537 0.522 RESID 240 (H): H 7.086 7.086 7.987 -0.901 RESID 241 (G): N 106.882 106.882 107.736 -0.854 RESID 241 (G): C 175.400 175.400 174.342 1.058 RESID 241 (G): CA 45.600 45.600 45.154 0.446 RESID 241 (G): H 8.028 8.028 7.203 0.825 RESID 242 (F): N 123.975 123.975 119.017 4.958 RESID 242 (F): HA 4.670 4.670 4.517 0.153 RESID 242 (F): C 175.100 175.100 176.127 -1.027 RESID 242 (F): CA 54.200 54.200 56.096 -1.897 RESID 242 (F): CB 39.300 39.300 39.215 0.085 RESID 242 (F): H 10.751 10.751 8.374 2.377 RESID 243 (E): N 119.167 119.167 122.825 -3.658 RESID 243 (E): HA 4.690 4.690 4.642 0.048 RESID 243 (E): C 175.800 175.800 176.361 -0.561 RESID 243 (E): CA 54.400 54.400 55.288 -0.888 RESID 243 (E): CB 33.100 33.100 31.889 1.211 RESID 243 (E): H 8.858 8.858 8.646 0.212 RESID 244 (T): N 120.197 120.197 117.877 2.320 RESID 244 (T): HA 3.760 3.760 4.013 -0.253 RESID 244 (T): C 175.300 175.300 175.822 -0.522 RESID 244 (T): CA 65.700 65.700 64.129 1.571 RESID 244 (T): CB 69.300 69.300 68.206 1.094 RESID 244 (T): H 8.982 8.982 8.623 0.359 RESID 245 (G): N 117.026 117.026 116.738 0.288 RESID 245 (G): C 174.500 174.500 173.984 0.516 RESID 245 (G): CA 44.477 44.477 44.879 -0.402 RESID 245 (G): H 8.582 8.582 9.183 -0.601 RESID 246 (D): N 121.025 121.025 120.923 0.102 RESID 246 (D): HA 4.510 4.510 4.778 -0.268 RESID 246 (D): C 174.100 174.100 174.674 -0.574 RESID 246 (D): CA 55.300 55.300 53.331 1.969 RESID 246 (D): CB 41.300 41.300 42.742 -1.442 RESID 246 (D): H 7.966 7.966 8.047 -0.081 RESID 247 (F): N 117.867 117.867 116.843 1.024 RESID 247 (F): HA 5.160 5.160 5.403 -0.243 RESID 247 (F): C 176.500 176.500 175.297 1.203 RESID 247 (F): CA 56.300 56.300 56.703 -0.403 RESID 247 (F): CB 41.730 41.730 41.991 -0.261 RESID 247 (F): H 8.770 8.770 8.304 0.466 RESID 248 (V): N 110.667 110.667 116.982 -6.315 RESID 248 (V): HA 5.370 5.370 5.027 0.343 RESID 248 (V): C 175.200 175.200 173.930 1.270 RESID 248 (V): CA 58.000 58.000 59.545 -1.545 RESID 248 (V): CB 35.765 35.765 35.368 0.397 RESID 248 (V): H 8.717 8.717 8.978 -0.261 RESID 249 (S): N 112.426 112.426 116.349 -3.923 RESID 249 (S): HA 4.740 4.740 4.841 -0.101 RESID 249 (S): C 172.500 172.500 172.748 -0.248 RESID 249 (S): CA 56.500 56.500 56.984 -0.485 RESID 249 (S): CB 65.700 65.700 66.527 -0.827 RESID 249 (S): H 8.447 8.447 8.949 -0.502 RESID 250 (F): N 119.556 119.556 120.212 -0.656 RESID 250 (F): HA 5.740 5.740 5.220 0.520 RESID 250 (F): C 175.400 175.400 175.881 -0.481 RESID 250 (F): CA 57.100 57.100 57.071 0.029 RESID 250 (F): CB 43.600 43.600 42.321 1.279 RESID 250 (F): H 8.497 8.497 8.304 0.193 RESID 251 (S): N 113.070 113.070 117.402 -4.332 RESID 251 (S): HA 4.790 4.790 4.914 -0.124 RESID 251 (S): C 173.300 173.300 173.869 -0.569 RESID 251 (S): CA 57.900 57.900 57.578 0.322 RESID 251 (S): CB 66.300 66.300 65.999 0.301 RESID 251 (S): H 8.840 8.840 9.462 -0.622 RESID 252 (E): N 112.900 112.900 119.736 -6.836 RESID 252 (E): HA 3.800 3.800 4.033 -0.233 RESID 252 (E): C 175.100 175.100 175.160 -0.060 RESID 252 (E): CA 57.900 57.900 58.037 -0.137 RESID 252 (E): CB 27.500 27.500 27.853 -0.353 RESID 252 (E): H 8.844 8.844 8.988 -0.144 RESID 253 (V): N 121.850 121.850 119.971 1.879 RESID 253 (V): HA 3.430 3.430 4.146 -0.716 RESID 253 (V): C 177.600 177.600 175.650 1.950 RESID 253 (V): CA 65.300 65.300 62.711 2.589 RESID 253 (V): CB 31.700 31.700 31.786 -0.086 RESID 253 (V): H 9.496 9.496 8.417 1.079 RESID 254 (Q): N 124.200 124.200 126.077 -1.877 RESID 254 (Q): HA 4.500 4.500 4.563 -0.063 RESID 254 (Q): C 178.100 178.100 176.373 1.727 RESID 254 (Q): CA 54.800 54.800 55.021 -0.221 RESID 254 (Q): CB 28.900 28.900 30.925 -2.025 RESID 254 (Q): H 8.332 8.332 8.755 -0.423 RESID 255 (G): N 116.625 116.625 110.746 5.879 RESID 255 (G): C 175.200 175.200 174.991 0.209 RESID 255 (G): CA 46.500 46.500 46.105 0.395 RESID 255 (G): H 9.548 9.548 8.809 0.739 RESID 256 (M): N 127.475 127.475 123.864 3.611 RESID 256 (M): HA 4.440 4.440 4.456 -0.016 RESID 256 (M): C 176.500 176.500 177.025 -0.525 RESID 256 (M): CA 54.500 54.500 55.049 -0.549 RESID 256 (M): CB 34.200 34.200 30.812 3.388 RESID 256 (M): H 6.530 6.530 8.013 -1.483 RESID 257 (I): N 114.067 114.067 118.357 -4.290 RESID 257 (I): HA 3.670 3.670 3.980 -0.310 RESID 257 (I): C 178.100 178.100 177.323 0.777 RESID 257 (I): CA 63.700 63.700 63.584 0.116 RESID 257 (I): CB 37.200 37.200 37.859 -0.659 RESID 257 (I): H 7.603 7.603 8.648 -1.045 RESID 258 (Q): N 121.541 121.541 120.263 1.278 RESID 258 (Q): HA 3.640 3.640 4.047 -0.407 RESID 258 (Q): C 177.800 177.800 177.204 0.596 RESID 258 (Q): CA 59.600 59.600 58.609 0.991 RESID 258 (Q): CB 24.312 24.312 28.344 -4.032 RESID 258 (Q): H 8.412 8.412 7.823 0.589 RESID 259 (L): N 113.497 113.497 116.887 -3.390 RESID 259 (L): HA 3.950 3.950 3.661 0.289 RESID 259 (L): C 178.100 178.100 179.331 -1.231 RESID 259 (L): CA 56.200 56.200 57.253 -1.053 RESID 259 (L): CB 41.859 41.859 40.951 0.908 RESID 259 (L): H 7.100 7.100 7.385 -0.285 RESID 260 (N): N 115.282 115.282 117.573 -2.291 RESID 260 (N): HA 4.620 4.620 4.744 -0.124 RESID 260 (N): C 177.200 177.200 177.313 -0.113 RESID 260 (N): CA 54.300 54.300 55.208 -0.908 RESID 260 (N): CB 37.659 37.659 38.539 -0.880 RESID 260 (N): H 7.084 7.084 7.714 -0.630 RESID 261 (G): N 110.497 110.497 105.310 5.187 RESID 261 (G): C 174.900 174.900 174.283 0.617 RESID 261 (G): CA 45.900 45.900 44.314 1.586 RESID 261 (G): H 8.588 8.588 7.736 0.852 RESID 262 (C): N 116.756 116.756 119.625 -2.869 RESID 262 (C): HA 4.570 4.570 4.402 0.168 RESID 262 (C): C 175.100 175.100 174.809 0.291 RESID 262 (C): CA 58.000 58.000 59.438 -1.438 RESID 262 (C): CB 29.030 29.030 29.240 -0.210 RESID 262 (C): H 7.403 7.403 7.587 -0.184 RESID 263 (Q): N 122.456 122.456 124.210 -1.754 RESID 263 (Q): HA 4.450 4.450 4.423 0.027 RESID 263 (Q): CA 54.900 54.900 54.162 0.738 RESID 263 (Q): CB 27.300 27.300 28.109 -0.809 RESID 263 (Q): H 8.670 8.670 8.358 0.312 RESID 264 (P): HA 4.540 4.540 4.720 -0.180 RESID 264 (P): C 176.000 176.000 176.195 -0.195 RESID 264 (P): CA 63.800 63.800 63.018 0.782 RESID 264 (P): CB 32.200 32.200 32.325 -0.125 RESID 265 (M): N 121.911 121.911 119.400 2.511 RESID 265 (M): HA 4.960 4.960 5.221 -0.261 RESID 265 (M): C 173.600 173.600 174.809 -1.209 RESID 265 (M): CA 53.900 53.900 54.105 -0.205 RESID 265 (M): CB 36.100 36.100 36.769 -0.669 RESID 265 (M): H 9.112 9.112 9.060 0.052 RESID 266 (E): N 125.641 125.641 122.115 3.526 RESID 266 (E): HA 3.850 3.850 3.800 0.050 RESID 266 (E): C 177.800 177.800 175.903 1.897 RESID 266 (E): CA 55.800 55.800 56.026 -0.226 RESID 266 (E): CB 30.594 30.594 29.946 0.648 RESID 266 (E): H 8.368 8.368 8.541 -0.173 RESID 267 (I): N 117.256 117.256 119.530 -2.274 RESID 267 (I): HA 5.440 5.440 4.741 0.699 RESID 267 (I): C 177.000 177.000 173.351 3.649 RESID 267 (I): CA 59.400 59.400 58.594 0.806 RESID 267 (I): CB 41.577 41.577 42.104 -0.527 RESID 267 (I): H 7.952 7.952 8.627 -0.675 RESID 268 (K): N 121.375 121.375 122.846 -1.471 RESID 268 (K): HA 4.670 4.670 4.766 -0.096 RESID 268 (K): C 175.600 175.600 174.762 0.838 RESID 268 (K): CA 55.800 55.800 54.170 1.630 RESID 268 (K): CB 34.000 34.000 35.433 -1.433 RESID 268 (K): H 7.924 7.924 8.724 -0.800 RESID 269 (V): N 126.326 126.326 123.492 2.834 RESID 269 (V): HA 3.940 3.940 4.120 -0.180 RESID 269 (V): C 175.800 175.800 175.312 0.488 RESID 269 (V): CA 65.500 65.500 63.268 2.232 RESID 269 (V): CB 31.800 31.800 31.601 0.199 RESID 269 (V): H 8.903 8.903 8.837 0.066 RESID 270 (L): N 129.100 129.100 126.747 2.353 RESID 270 (L): HA 4.570 4.570 4.572 -0.002 RESID 270 (L): C 176.300 176.300 177.279 -0.979 RESID 270 (L): CA 54.800 54.800 55.046 -0.246 RESID 270 (L): CB 43.300 43.300 42.682 0.618 RESID 270 (L): H 8.094 8.094 9.212 -1.118 RESID 271 (G): N 109.811 109.811 105.578 4.233 RESID 271 (G): CA 45.000 45.000 45.356 -0.356 RESID 271 (G): H 8.155 8.155 7.883 0.272 RESID 272 (P): HA 4.010 4.010 4.183 -0.173 RESID 272 (P): CA 64.200 64.200 64.749 -0.549 RESID 272 (P): CB 31.512 31.512 31.408 0.104 RESID 273 (Y): N 110.250 110.250 112.047 -1.797 RESID 273 (Y): HA 5.070 5.070 4.818 0.252 RESID 273 (Y): C 175.700 175.700 174.701 0.999 RESID 273 (Y): CA 56.500 56.500 54.917 1.583 RESID 273 (Y): CB 39.900 39.900 38.020 1.880 RESID 273 (Y): H 8.286 8.286 7.871 0.415 RESID 274 (T): N 109.652 109.652 114.185 -4.533 RESID 274 (T): HA 5.990 5.990 5.503 0.487 RESID 274 (T): C 175.400 175.400 173.377 2.023 RESID 274 (T): CA 59.500 59.500 60.122 -0.622 RESID 274 (T): CB 73.400 73.400 71.324 2.076 RESID 274 (T): H 7.322 7.322 7.467 -0.145 RESID 275 (F): N 117.511 117.511 124.059 -6.548 RESID 275 (F): HA 5.230 5.230 5.547 -0.317 RESID 275 (F): C 171.600 171.600 172.505 -0.905 RESID 275 (F): CA 56.600 56.600 54.880 1.720 RESID 275 (F): CB 41.400 41.400 42.996 -1.596 RESID 275 (F): H 8.450 8.450 9.427 -0.977 RESID 276 (S): N 116.875 116.875 114.927 1.948 RESID 276 (S): HA 5.750 5.750 5.608 0.142 RESID 276 (S): C 175.000 175.000 173.147 1.853 RESID 276 (S): CA 56.400 56.400 56.134 0.266 RESID 276 (S): CB 66.700 66.700 65.778 0.922 RESID 276 (S): H 10.234 10.234 8.983 1.251 RESID 277 (I): N 112.382 112.382 114.499 -2.117 RESID 277 (I): HA 4.880 4.880 4.765 0.115 RESID 277 (I): C 174.700 174.700 176.545 -1.845 RESID 277 (I): CA 59.900 59.900 59.078 0.822 RESID 277 (I): CB 39.400 39.400 41.953 -2.553 RESID 277 (I): H 8.372 8.372 8.900 -0.528 RESID 278 (C): N 117.170 117.170 120.024 -2.854 RESID 278 (C): HA 4.870 4.870 3.958 0.912 RESID 278 (C): C 172.700 172.700 174.361 -1.661 RESID 278 (C): CA 56.100 56.100 62.125 -6.025 RESID 278 (C): CB 30.859 30.859 27.381 3.478 RESID 278 (C): H 6.890 6.890 9.091 -2.201 RESID 279 (D): N 117.241 117.241 119.696 -2.455 RESID 279 (D): HA 4.680 4.680 4.664 0.016 RESID 279 (D): C 177.200 177.200 176.243 0.957 RESID 279 (D): CA 55.700 55.700 53.514 2.187 RESID 279 (D): CB 40.000 40.000 43.934 -3.934 RESID 279 (D): H 8.387 8.387 7.836 0.551 RESID 280 (T): N 121.511 121.511 116.211 5.300 RESID 280 (T): HA 3.270 3.270 3.224 0.046 RESID 280 (T): C 176.400 176.400 175.901 0.499 RESID 280 (T): CA 60.300 60.300 65.473 -5.173 RESID 280 (T): CB 68.600 68.600 68.533 0.067 RESID 280 (T): H 8.845 8.845 8.167 0.678 RESID 281 (S): N 118.311 118.311 116.466 1.845 RESID 281 (S): HA 4.290 4.290 4.183 0.107 RESID 281 (S): C 174.300 174.300 175.256 -0.956 RESID 281 (S): CA 62.900 62.900 60.348 2.552 RESID 281 (S): CB 63.000 63.000 62.487 0.513 RESID 281 (S): H 8.302 8.302 8.181 0.121 RESID 282 (N): N 116.341 116.341 117.949 -1.608 RESID 282 (N): HA 5.020 5.020 4.698 0.322 RESID 282 (N): C 175.700 175.700 175.548 0.152 RESID 282 (N): CA 52.300 52.300 54.232 -1.932 RESID 282 (N): CB 39.100 39.100 39.304 -0.204 RESID 282 (N): H 8.177 8.177 7.894 0.283 RESID 283 (F): N 121.126 121.126 119.118 2.008 RESID 283 (F): HA 4.760 4.760 4.621 0.139 RESID 283 (F): C 174.800 174.800 176.060 -1.260 RESID 283 (F): CA 53.000 53.000 59.062 -6.062 RESID 283 (F): CB 37.747 37.747 40.076 -2.329 RESID 283 (F): H 7.602 7.602 7.781 -0.179 RESID 284 (S): N 115.267 115.267 111.454 3.813 RESID 284 (S): HA 4.540 4.540 4.456 0.084 RESID 284 (S): C 172.200 172.200 172.436 -0.236 RESID 284 (S): CA 59.200 59.200 58.116 1.084 RESID 284 (S): CB 63.800 63.800 63.981 -0.181 RESID 284 (S): H 8.080 8.080 7.986 0.094 RESID 285 (D): N 117.352 117.352 123.085 -5.733 RESID 285 (D): HA 4.130 4.130 4.903 -0.773 RESID 285 (D): C 176.100 176.100 175.073 1.027 RESID 285 (D): CA 55.700 55.700 52.671 3.029 RESID 285 (D): CB 40.700 40.700 41.529 -0.829 RESID 285 (D): H 7.902 7.902 8.546 -0.644 RESID 286 (Y): N 121.600 121.600 126.526 -4.926 RESID 286 (Y): HA 3.870 3.870 4.529 -0.659 RESID 286 (Y): C 175.100 175.100 174.507 0.593 RESID 286 (Y): CA 61.200 61.200 59.323 1.877 RESID 286 (Y): CB 39.900 39.900 38.706 1.194 RESID 286 (Y): H 9.200 9.200 8.449 0.751 RESID 287 (I): N 126.000 126.000 127.672 -1.672 RESID 287 (I): HA 4.040 4.040 3.849 0.191 RESID 287 (I): C 173.800 173.800 174.970 -1.170 RESID 287 (I): CA 63.100 63.100 62.078 1.022 RESID 287 (I): CB 40.982 40.982 39.285 1.697 RESID 287 (I): H 7.180 7.180 8.131 -0.951 RESID 288 (R): N 111.075 111.075 114.313 -3.238 RESID 288 (R): HA 4.510 4.510 4.477 0.033 RESID 288 (R): C 173.800 173.800 175.424 -1.624 RESID 288 (R): CA 56.000 56.000 54.648 1.352 RESID 288 (R): CB 31.000 31.000 32.555 -1.555 RESID 288 (R): H 6.310 6.310 7.032 -0.722 RESID 289 (G): N 105.011 105.011 107.990 -2.979 RESID 289 (G): C 174.000 174.000 173.570 0.430 RESID 289 (G): CA 44.900 44.900 45.025 -0.125 RESID 289 (G): H 8.540 8.540 8.552 -0.012 RESID 290 (G): N 105.652 105.652 108.215 -2.563 RESID 290 (G): C 173.400 173.400 173.053 0.347 RESID 290 (G): CA 44.600 44.600 44.754 -0.154 RESID 290 (G): H 8.172 8.172 8.061 0.111 RESID 291 (I): N 126.175 126.175 125.737 0.438 RESID 291 (I): HA 4.930 4.930 4.813 0.117 RESID 291 (I): C 175.400 175.400 174.156 1.244 RESID 291 (I): CA 60.500 60.500 60.433 0.067 RESID 291 (I): CB 40.912 40.912 41.479 -0.567 RESID 291 (I): H 9.396 9.396 9.371 0.025 RESID 292 (V): N 127.800 127.800 127.456 0.344 RESID 292 (V): HA 4.960 4.960 4.592 0.368 RESID 292 (V): C 173.100 173.100 173.629 -0.529 RESID 292 (V): CA 57.800 57.800 59.491 -1.691 RESID 292 (V): CB 34.350 34.350 34.179 0.171 RESID 292 (V): H 9.432 9.432 9.244 0.188 RESID 293 (S): N 120.970 120.970 124.628 -3.658 RESID 293 (S): HA 5.380 5.380 5.059 0.321 RESID 293 (S): C 173.300 173.300 172.404 0.896 RESID 293 (S): CA 56.700 56.700 57.247 -0.547 RESID 293 (S): CB 66.000 66.000 65.860 0.140 RESID 293 (S): H 8.620 8.620 9.187 -0.567 RESID 294 (Q): N 122.400 122.400 125.835 -3.435 RESID 294 (Q): HA 4.250 4.250 3.898 0.352 RESID 294 (Q): C 175.600 175.600 175.161 0.439 RESID 294 (Q): CA 56.200 56.200 56.289 -0.089 RESID 294 (Q): CB 30.700 30.700 29.937 0.763 RESID 294 (Q): H 8.400 8.400 9.003 -0.603 RESID 295 (V): N 124.450 124.450 126.659 -2.209 RESID 295 (V): HA 4.110 4.110 4.296 -0.186 RESID 295 (V): C 175.500 175.500 174.598 0.902 RESID 295 (V): CA 61.400 61.400 61.417 -0.017 RESID 295 (V): CB 33.600 33.600 33.054 0.546 RESID 295 (V): H 8.584 8.584 9.230 -0.646 RESID 296 (K): N 126.326 126.326 129.300 -2.974 RESID 296 (K): HA 4.350 4.350 4.427 -0.077 RESID 296 (K): C 175.800 175.800 175.721 0.079 RESID 296 (K): CA 55.700 55.700 55.600 0.100 RESID 296 (K): CB 32.300 32.300 32.272 0.028 RESID 296 (K): H 8.504 8.504 8.443 0.061 RESID 297 (V): N 123.000 123.000 119.581 3.419 RESID 297 (V): HA 4.280 4.280 4.637 -0.357 RESID 297 (V): CA 59.500 59.500 57.898 1.602 RESID 297 (V): CB 32.600 32.600 32.135 0.465 RESID 297 (V): H 8.033 8.033 7.568 0.465 RESID 298 (P): HA 4.310 4.310 4.374 -0.064 RESID 298 (P): C 176.600 176.600 176.489 0.111 RESID 298 (P): CA 63.100 63.100 63.209 -0.109 RESID 298 (P): CB 32.100 32.100 31.327 0.773 RESID 299 (K): N 121.600 121.600 124.759 -3.159 RESID 299 (K): HA 4.300 4.300 4.336 -0.036 RESID 299 (K): CA 56.300 56.300 55.635 0.665 RESID 299 (K): CB 32.167 32.167 33.519 -1.352 RESID 299 (K): H 8.270 8.270 8.236 0.034 RESID 300 (K): N 121.600 121.600 123.391 -1.791 RESID 300 (K): HA 4.300 4.300 4.219 0.081 RESID 300 (K): C 176.300 176.300 176.597 -0.297 RESID 300 (K): CA 56.200 56.200 56.478 -0.278 RESID 300 (K): CB 33.200 33.200 32.813 0.387 RESID 300 (K): H 8.270 8.270 8.449 -0.179 RESID 301 (I): N 122.500 122.500 126.100 -3.600 RESID 301 (I): HA 4.930 4.930 4.430 0.500 RESID 301 (I): CA 60.900 60.900 60.859 0.041 RESID 301 (I): CB 41.035 41.035 35.694 5.340 RESID 301 (I): H 8.140 8.140 8.482 -0.342 RESID 302 (S): N 114.296 114.296 122.178 -7.882 RESID 302 (S): HA 4.408 4.408 4.564 -0.156 RESID 302 (S): C 173.000 173.000 173.137 -0.137 RESID 302 (S): CA 58.200 58.200 57.819 0.381 RESID 302 (S): CB 63.887 63.887 64.292 -0.405 RESID 302 (S): H 8.269 8.269 7.726 0.543 RESID 303 (F): N 123.025 123.025 121.959 1.066 RESID 303 (F): HA 4.656 4.656 4.684 -0.028 RESID 303 (F): CA 52.700 52.700 57.104 -4.404 RESID 303 (F): CB 39.427 39.427 40.658 -1.231 RESID 303 (F): H 7.998 7.998 8.188 -0.190 RESID 304 (K): HA 4.290 4.290 4.351 -0.061 RESID 304 (K): C 176.000 176.000 176.318 -0.318 RESID 304 (K): CA 56.200 56.200 56.166 0.034 RESID 304 (K): CB 33.300 33.300 32.741 0.559 RESID 305 (S): N 117.130 117.130 115.862 1.268 RESID 305 (S): HA 4.410 4.410 4.310 0.100 RESID 305 (S): C 173.900 173.900 175.463 -1.563 RESID 305 (S): CA 58.100 58.100 58.249 -0.149 RESID 305 (S): CB 63.900 63.900 63.487 0.413 RESID 305 (S): H 8.168 8.168 8.274 -0.106 RESID 306 (L): N 125.211 125.211 126.237 -1.026 RESID 306 (L): HA 4.600 4.600 4.450 0.150 RESID 306 (L): CA 53.200 53.200 54.059 -0.859 RESID 306 (L): CB 41.873 41.873 41.617 0.257 RESID 306 (L): H 8.214 8.214 8.363 -0.149 RESID 307 (P): HA 4.380 4.380 4.364 0.016 RESID 307 (P): C 176.700 176.700 175.794 0.906 RESID 307 (P): CA 63.200 63.200 63.349 -0.149 RESID 307 (P): CB 32.000 32.000 31.891 0.109 RESID 308 (A): N 123.975 123.975 126.874 -2.899 RESID 308 (A): HA 4.260 4.260 4.521 -0.261 RESID 308 (A): C 177.900 177.900 177.132 0.768 RESID 308 (A): CA 52.800 52.800 50.769 2.031 RESID 308 (A): CB 19.200 19.200 20.083 -0.883 RESID 308 (A): H 8.318 8.318 7.909 0.409 RESID 309 (S): N 114.167 114.167 116.512 -2.345 RESID 309 (S): HA 4.380 4.380 4.407 -0.027 RESID 309 (S): C 174.300 174.300 173.740 0.560 RESID 309 (S): CA 58.200 58.200 58.400 -0.200 RESID 309 (S): CB 63.800 63.800 62.205 1.595 RESID 309 (S): H 8.150 8.150 8.520 -0.370 RESID 310 (L): N 123.985 123.985 127.406 -3.421 RESID 310 (L): HA 4.400 4.400 4.370 0.030 RESID 310 (L): C 176.900 176.900 176.196 0.704 RESID 310 (L): CA 55.300 55.300 54.764 0.536 RESID 310 (L): CB 42.312 42.312 41.695 0.617 RESID 310 (L): H 8.185 8.185 8.114 0.071 RESID 311 (V): N 120.941 120.941 121.564 -0.623 RESID 311 (V): HA 4.130 4.130 4.439 -0.309 RESID 311 (V): C 175.100 175.100 176.060 -0.960 RESID 311 (V): CA 62.200 62.200 61.212 0.988 RESID 311 (V): CB 32.900 32.900 32.581 0.319 RESID 311 (V): H 7.989 7.989 8.286 -0.297 N HA C CA CB H RESID 203 (G): 3.003 ----- 0.279 -1.304 ----- -0.076 RESID 204 (E): 0.926 0.157 -1.900 -1.643 1.468 0.000 RESID 205 (E): 3.434 0.045 -0.468 -1.096 0.389 0.404 RESID 206 (M): 0.459 -0.062 1.109 0.141 0.386 0.515 RESID 207 (V): 0.990 -0.472 2.339 2.833 -1.670 0.432 RESID 208 (L): 5.951 -0.330 -0.460 0.655 -2.870 0.117 RESID 209 (T): 0.478 0.057 -1.223 -2.151 0.534 -0.169 RESID 210 (D): 1.628 0.170 0.674 -0.741 1.089 -0.285 RESID 211 (S): 0.645 0.099 0.572 -0.130 -0.260 0.329 RESID 212 (N): -2.181 0.082 -0.180 1.216 0.884 -0.246 RESID 213 (G): -3.686 ----- 0.430 -0.611 ----- 0.362 RESID 214 (E): 0.481 0.099 0.290 -0.369 0.488 0.058 RESID 215 (Q): -1.828 -0.017 ----- 0.368 0.826 0.046 RESID 216 (P): ----- -0.014 0.389 -0.002 0.238 ----- RESID 217 (L): 0.454 -0.017 -0.225 0.118 0.136 -0.668 RESID 218 (S): -2.655 0.172 0.161 -0.134 0.620 -0.255 RESID 219 (A): -0.435 0.067 0.133 0.106 0.702 0.201 RESID 220 (M): -1.651 0.574 0.350 -1.339 -0.145 0.228 RESID 221 (V): 0.982 -0.293 -0.548 1.425 1.865 -0.651 RESID 222 (S): -4.528 0.278 -0.592 -2.308 0.896 0.241 RESID 223 (M): 3.060 -0.123 -0.167 0.244 -3.852 -0.283 RESID 224 (V): -0.319 0.278 -0.411 2.301 1.617 -1.421 RESID 225 (T): -3.361 -0.218 -1.037 -0.295 0.809 -0.508 RESID 226 (K): -3.590 0.037 -1.091 -2.047 0.084 -0.448 RESID 227 (D): 1.270 -0.408 -1.564 0.055 -1.581 -0.190 RESID 228 (N): -3.390 0.239 ----- -2.627 -0.400 0.446 RESID 229 (P): ----- -0.325 -0.841 0.640 2.572 ----- RESID 230 (G): -2.889 ----- 0.266 1.668 ----- -0.274 RESID 231 (V): -2.935 -1.187 1.322 2.750 -2.257 -0.346 RESID 232 (V): 4.708 -0.853 0.265 1.650 -4.167 -0.369 RESID 233 (T): 5.641 -0.761 -0.150 1.639 -0.354 -0.146 RESID 234 (C): 5.788 -0.129 -0.232 1.375 -1.957 0.083 RESID 235 (L): -0.476 -0.119 -0.382 0.209 -0.028 -0.274 RESID 236 (D): -3.447 1.591 -1.961 -1.672 -0.929 -0.128 RESID 237 (E): -1.496 -0.597 -0.223 1.070 -1.346 -0.651 RESID 238 (A): -2.364 -0.072 -0.174 0.888 1.056 0.054 RESID 239 (R): -5.956 -0.330 0.806 0.661 -0.066 -0.329 RESID 240 (H): -0.511 0.173 -0.243 0.697 0.522 -0.901 RESID 241 (G): -0.854 ----- 1.058 0.446 ----- 0.825 RESID 242 (F): 4.958 0.153 -1.027 -1.897 0.085 2.377 RESID 243 (E): -3.658 0.048 -0.561 -0.888 1.211 0.212 RESID 244 (T): 2.320 -0.253 -0.522 1.571 1.094 0.359 RESID 245 (G): 0.288 ----- 0.516 -0.402 ----- -0.601 RESID 246 (D): 0.102 -0.268 -0.574 1.969 -1.442 -0.081 RESID 247 (F): 1.024 -0.243 1.203 -0.403 -0.261 0.466 RESID 248 (V): -6.315 0.343 1.270 -1.545 0.397 -0.261 RESID 249 (S): -3.923 -0.101 -0.248 -0.485 -0.827 -0.502 RESID 250 (F): -0.656 0.520 -0.481 0.029 1.279 0.193 RESID 251 (S): -4.332 -0.124 -0.569 0.322 0.301 -0.622 RESID 252 (E): -6.836 -0.233 -0.060 -0.137 -0.353 -0.144 RESID 253 (V): 1.879 -0.716 1.950 2.589 -0.086 1.079 RESID 254 (Q): -1.877 -0.063 1.727 -0.221 -2.025 -0.423 RESID 255 (G): 5.879 ----- 0.209 0.395 ----- 0.739 RESID 256 (M): 3.611 -0.016 -0.525 -0.549 3.388 -1.483 RESID 257 (I): -4.290 -0.310 0.777 0.116 -0.659 -1.045 RESID 258 (Q): 1.278 -0.407 0.596 0.991 -4.032 0.589 RESID 259 (L): -3.390 0.289 -1.231 -1.053 0.908 -0.285 RESID 260 (N): -2.291 -0.124 -0.113 -0.908 -0.880 -0.630 RESID 261 (G): 5.187 ----- 0.617 1.586 ----- 0.852 RESID 262 (C): -2.869 0.168 0.291 -1.438 -0.210 -0.184 RESID 263 (Q): -1.754 0.027 ----- 0.738 -0.809 0.312 RESID 264 (P): ----- -0.180 -0.195 0.782 -0.125 ----- RESID 265 (M): 2.511 -0.261 -1.209 -0.205 -0.669 0.052 RESID 266 (E): 3.526 0.050 1.897 -0.226 0.648 -0.173 RESID 267 (I): -2.274 0.699 3.649 0.806 -0.527 -0.675 RESID 268 (K): -1.471 -0.096 0.838 1.630 -1.433 -0.800 RESID 269 (V): 2.834 -0.180 0.488 2.232 0.199 0.066 RESID 270 (L): 2.353 -0.002 -0.979 -0.246 0.618 -1.118 RESID 271 (G): 4.233 ----- ----- -0.356 ----- 0.272 RESID 272 (P): ----- -0.173 ----- -0.549 0.104 ----- RESID 273 (Y): -1.797 0.252 0.999 1.583 1.880 0.415 RESID 274 (T): -4.533 0.487 2.023 -0.622 2.076 -0.145 RESID 275 (F): -6.548 -0.317 -0.905 1.720 -1.596 -0.977 RESID 276 (S): 1.948 0.142 1.853 0.266 0.922 1.251 RESID 277 (I): -2.117 0.115 -1.845 0.822 -2.553 -0.528 RESID 278 (C): -2.854 0.912 -1.661 -6.025 3.478 -2.201 RESID 279 (D): -2.455 0.016 0.957 2.187 -3.934 0.551 RESID 280 (T): 5.300 0.046 0.499 -5.173 0.067 0.678 RESID 281 (S): 1.845 0.107 -0.956 2.552 0.513 0.121 RESID 282 (N): -1.608 0.322 0.152 -1.932 -0.204 0.283 RESID 283 (F): 2.008 0.139 -1.260 -6.062 -2.329 -0.179 RESID 284 (S): 3.813 0.084 -0.236 1.084 -0.181 0.094 RESID 285 (D): -5.733 -0.773 1.027 3.029 -0.829 -0.644 RESID 286 (Y): -4.926 -0.659 0.593 1.877 1.194 0.751 RESID 287 (I): -1.672 0.191 -1.170 1.022 1.697 -0.951 RESID 288 (R): -3.238 0.033 -1.624 1.352 -1.555 -0.722 RESID 289 (G): -2.979 ----- 0.430 -0.125 ----- -0.012 RESID 290 (G): -2.563 ----- 0.347 -0.154 ----- 0.111 RESID 291 (I): 0.438 0.117 1.244 0.067 -0.567 0.025 RESID 292 (V): 0.344 0.368 -0.529 -1.691 0.171 0.188 RESID 293 (S): -3.658 0.321 0.896 -0.547 0.140 -0.567 RESID 294 (Q): -3.435 0.352 0.439 -0.089 0.763 -0.603 RESID 295 (V): -2.209 -0.186 0.902 -0.017 0.546 -0.646 RESID 296 (K): -2.974 -0.077 0.079 0.100 0.028 0.061 RESID 297 (V): 3.419 -0.357 ----- 1.602 0.465 0.465 RESID 298 (P): ----- -0.064 0.111 -0.109 0.773 ----- RESID 299 (K): -3.159 -0.036 ----- 0.665 -1.352 0.034 RESID 300 (K): -1.791 0.081 -0.297 -0.278 0.387 -0.179 RESID 301 (I): -3.600 0.500 ----- 0.041 5.340 -0.342 RESID 302 (S): -7.882 -0.156 -0.137 0.381 -0.405 0.543 RESID 303 (F): 1.066 -0.028 ----- -4.404 -1.231 -0.190 RESID 304 (K): ----- -0.061 -0.318 0.034 0.559 ----- RESID 305 (S): 1.268 0.100 -1.563 -0.149 0.413 -0.106 RESID 306 (L): -1.026 0.150 ----- -0.859 0.257 -0.149 RESID 307 (P): ----- 0.016 0.906 -0.149 0.109 ----- RESID 308 (A): -2.899 -0.261 0.768 2.031 -0.883 0.409 RESID 309 (S): -2.345 -0.027 0.560 -0.200 1.595 -0.370 RESID 310 (L): -3.421 0.030 0.704 0.536 0.617 0.071 RESID 311 (V): -0.623 -0.309 -0.960 0.988 0.319 -0.297 DATA CS_STAT_INFO N RMS: 3.227 ppm Count: 103 Average Difference: 0.714 +/- 3.162 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 120 Average Difference: -0.028 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 100 Average Difference: -0.054 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.605 ppm Count: 110 Average Difference: -0.022 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 100 Average Difference: -0.003 +/- 1.520 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 103 Average Difference: 0.097 +/- 0.599 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 118.322 1.977 RESID 202 (F): HA 4.610 4.610 4.087 0.523 RESID 202 (F): C 176.200 176.200 175.400 0.800 RESID 202 (F): CA 57.800 57.800 59.499 -1.700 RESID 202 (F): CB 39.500 39.500 37.886 1.614 RESID 202 (F): H 8.290 8.290 8.534 -0.244 RESID 203 (G): N 110.325 110.325 107.625 2.700 RESID 203 (G): C 174.300 174.300 174.084 0.216 RESID 203 (G): CA 45.400 45.400 44.486 0.914 RESID 203 (G): H 8.264 8.264 7.408 0.856 RESID 204 (E): N 120.500 120.500 119.076 1.424 RESID 204 (E): HA 4.280 4.280 4.461 -0.181 RESID 204 (E): C 176.500 176.500 176.589 -0.089 RESID 204 (E): CA 56.600 56.600 55.176 1.424 RESID 204 (E): CB 30.500 30.500 30.028 0.472 RESID 204 (E): H 8.390 8.390 7.884 0.506 RESID 205 (E): N 121.326 121.326 119.257 2.069 RESID 205 (E): HA 4.230 4.230 4.105 0.125 RESID 205 (E): C 176.300 176.300 176.979 -0.679 RESID 205 (E): CA 56.700 56.700 57.474 -0.774 RESID 205 (E): CB 30.200 30.200 29.488 0.712 RESID 205 (E): H 8.510 8.510 8.356 0.154 RESID 206 (M): N 121.575 121.575 120.473 1.102 RESID 206 (M): HA 4.430 4.430 4.352 0.078 RESID 206 (M): C 175.700 175.700 175.113 0.587 RESID 206 (M): CA 55.600 55.600 56.135 -0.534 RESID 206 (M): CB 33.000 33.000 32.937 0.063 RESID 206 (M): H 8.280 8.280 7.744 0.536 RESID 207 (V): N 122.300 122.300 118.869 3.431 RESID 207 (V): HA 4.090 4.090 4.443 -0.353 RESID 207 (V): C 175.900 175.900 174.183 1.717 RESID 207 (V): CA 62.300 62.300 60.516 1.784 RESID 207 (V): CB 32.800 32.800 33.769 -0.969 RESID 207 (V): H 8.130 8.130 8.048 0.082 RESID 208 (L): N 126.441 126.441 123.352 3.089 RESID 208 (L): HA 4.450 4.450 4.654 -0.204 RESID 208 (L): C 177.300 177.300 177.123 0.177 RESID 208 (L): CA 55.000 55.000 54.077 0.923 RESID 208 (L): CB 42.400 42.400 41.311 1.089 RESID 208 (L): H 8.362 8.362 8.592 -0.230 RESID 209 (T): N 114.752 114.752 119.064 -4.312 RESID 209 (T): HA 4.350 4.350 4.018 0.332 RESID 209 (T): C 174.200 174.200 175.802 -1.602 RESID 209 (T): CA 61.600 61.600 66.097 -4.497 RESID 209 (T): CB 69.925 69.925 68.947 0.978 RESID 209 (T): H 8.087 8.087 8.690 -0.603 RESID 210 (D): N 122.500 122.500 121.232 1.268 RESID 210 (D): HA 4.640 4.640 4.464 0.176 RESID 210 (D): C 176.500 176.500 176.173 0.327 RESID 210 (D): CA 54.300 54.300 56.264 -1.964 RESID 210 (D): CB 41.400 41.400 40.750 0.650 RESID 210 (D): H 8.324 8.324 8.712 -0.388 RESID 211 (S): N 116.300 116.300 114.643 1.657 RESID 211 (S): HA 4.430 4.430 4.638 -0.208 RESID 211 (S): C 174.700 174.700 173.519 1.181 RESID 211 (S): CA 58.600 58.600 57.201 1.399 RESID 211 (S): CB 63.700 63.700 63.569 0.131 RESID 211 (S): H 8.295 8.295 7.887 0.408 RESID 212 (N): N 120.626 120.626 124.626 -4.000 RESID 212 (N): HA 4.730 4.730 4.873 -0.143 RESID 212 (N): C 175.800 175.800 176.732 -0.932 RESID 212 (N): CA 53.600 53.600 53.130 0.470 RESID 212 (N): CB 39.000 39.000 38.315 0.685 RESID 212 (N): H 8.500 8.500 8.662 -0.162 RESID 213 (G): N 108.767 108.767 114.165 -5.398 RESID 213 (G): C 174.100 174.100 173.859 0.241 RESID 213 (G): CA 45.400 45.400 45.374 0.026 RESID 213 (G): H 8.278 8.278 8.770 -0.492 RESID 214 (E): N 120.375 120.375 121.298 -0.923 RESID 214 (E): HA 4.270 4.270 4.527 -0.257 RESID 214 (E): C 176.300 176.300 175.312 0.988 RESID 214 (E): CA 56.400 56.400 55.555 0.845 RESID 214 (E): CB 30.500 30.500 30.418 0.082 RESID 214 (E): H 8.207 8.207 7.643 0.564 RESID 215 (Q): N 122.350 122.350 123.890 -1.540 RESID 215 (Q): HA 4.590 4.590 4.720 -0.130 RESID 215 (Q): CA 53.600 53.600 53.072 0.528 RESID 215 (Q): CB 28.870 28.870 28.472 0.398 RESID 215 (Q): H 8.410 8.410 8.329 0.081 RESID 216 (P): HA 4.430 4.430 4.370 0.060 RESID 216 (P): C 176.700 176.700 176.313 0.387 RESID 216 (P): CA 62.800 62.800 62.868 -0.068 RESID 216 (P): CB 32.700 32.700 32.003 0.697 RESID 217 (L): N 124.300 124.300 125.141 -0.841 RESID 217 (L): HA 4.500 4.500 4.574 -0.074 RESID 217 (L): C 176.200 176.200 176.348 -0.148 RESID 217 (L): CA 55.300 55.300 55.059 0.241 RESID 217 (L): CB 42.980 42.980 42.994 -0.014 RESID 217 (L): H 8.570 8.570 10.047 -1.477 RESID 218 (S): N 115.300 115.300 117.000 -1.700 RESID 218 (S): HA 5.790 5.790 5.692 0.098 RESID 218 (S): C 172.900 172.900 172.965 -0.065 RESID 218 (S): CA 57.200 57.200 57.330 -0.130 RESID 218 (S): CB 67.300 67.300 66.107 1.193 RESID 218 (S): H 8.260 8.260 8.344 -0.084 RESID 219 (A): N 123.275 123.275 127.621 -4.346 RESID 219 (A): HA 4.780 4.780 4.729 0.051 RESID 219 (A): C 175.300 175.300 175.452 -0.152 RESID 219 (A): CA 51.200 51.200 50.896 0.304 RESID 219 (A): CB 22.900 22.900 22.005 0.895 RESID 219 (A): H 9.353 9.353 9.329 0.024 RESID 220 (M): N 118.970 118.970 119.920 -0.950 RESID 220 (M): HA 5.080 5.080 4.518 0.562 RESID 220 (M): C 176.300 176.300 176.321 -0.021 RESID 220 (M): CA 54.700 54.700 55.185 -0.485 RESID 220 (M): CB 32.900 32.900 32.578 0.322 RESID 220 (M): H 8.748 8.748 8.537 0.211 RESID 221 (V): N 124.211 124.211 124.899 -0.688 RESID 221 (V): HA 3.920 3.920 3.983 -0.063 RESID 221 (V): C 175.100 175.100 175.085 0.015 RESID 221 (V): CA 64.000 64.000 62.982 1.018 RESID 221 (V): CB 33.500 33.500 31.966 1.534 RESID 221 (V): H 8.114 8.114 8.894 -0.780 RESID 222 (S): N 119.075 119.075 122.171 -3.096 RESID 222 (S): HA 4.720 4.720 4.485 0.235 RESID 222 (S): C 173.600 173.600 174.307 -0.707 RESID 222 (S): CA 58.200 58.200 59.713 -1.513 RESID 222 (S): CB 65.700 65.700 64.425 1.274 RESID 222 (S): H 9.344 9.344 8.590 0.754 RESID 223 (M): N 119.367 119.367 118.229 1.138 RESID 223 (M): HA 4.040 4.040 4.095 -0.055 RESID 223 (M): C 173.100 173.100 173.116 -0.016 RESID 223 (M): CA 55.100 55.100 55.031 0.069 RESID 223 (M): CB 32.700 32.700 36.491 -3.791 RESID 223 (M): H 7.450 7.450 7.700 -0.250 RESID 224 (V): N 121.000 121.000 121.118 -0.118 RESID 224 (V): HA 4.650 4.650 4.311 0.339 RESID 224 (V): C 175.600 175.600 175.168 0.432 RESID 224 (V): CA 61.900 61.900 60.391 1.509 RESID 224 (V): CB 34.491 34.491 34.809 -0.318 RESID 224 (V): H 5.910 5.910 7.185 -1.275 RESID 225 (T): N 115.726 115.726 121.342 -5.616 RESID 225 (T): HA 4.250 4.250 4.659 -0.409 RESID 225 (T): C 173.600 173.600 174.575 -0.975 RESID 225 (T): CA 60.900 60.900 60.997 -0.097 RESID 225 (T): CB 70.700 70.700 69.882 0.818 RESID 225 (T): H 8.435 8.435 8.980 -0.545 RESID 226 (K): N 122.675 122.675 126.959 -4.284 RESID 226 (K): HA 4.290 4.290 4.259 0.031 RESID 226 (K): C 174.200 174.200 175.257 -1.057 RESID 226 (K): CA 54.700 54.700 56.517 -1.817 RESID 226 (K): CB 32.100 32.100 31.330 0.770 RESID 226 (K): H 8.286 8.286 8.884 -0.598 RESID 227 (D): N 123.841 123.841 122.520 1.321 RESID 227 (D): HA 4.400 4.400 4.818 -0.418 RESID 227 (D): C 172.100 172.100 174.200 -2.100 RESID 227 (D): CA 52.800 52.800 51.637 1.163 RESID 227 (D): CB 43.400 43.400 44.878 -1.478 RESID 227 (D): H 8.387 8.387 8.709 -0.322 RESID 228 (N): N 113.926 113.926 116.660 -2.734 RESID 228 (N): HA 5.290 5.290 4.988 0.302 RESID 228 (N): CA 48.600 48.600 51.029 -2.429 RESID 228 (N): CB 39.500 39.500 39.664 -0.164 RESID 228 (N): H 8.812 8.812 8.322 0.490 RESID 229 (P): HA 4.680 4.680 4.892 -0.212 RESID 229 (P): C 175.700 175.700 176.832 -1.132 RESID 229 (P): CA 63.500 63.500 62.773 0.727 RESID 229 (P): CB 35.200 35.200 32.594 2.606 RESID 230 (G): N 105.741 105.741 108.756 -3.015 RESID 230 (G): C 173.200 173.200 172.679 0.521 RESID 230 (G): CA 46.500 46.500 45.169 1.331 RESID 230 (G): H 8.480 8.480 8.630 -0.150 RESID 231 (V): N 121.525 121.525 124.825 -3.300 RESID 231 (V): HA 4.220 4.220 5.310 -1.090 RESID 231 (V): C 175.800 175.800 174.372 1.428 RESID 231 (V): CA 62.500 62.500 60.065 2.435 RESID 231 (V): CB 33.400 33.400 35.768 -2.368 RESID 231 (V): H 8.178 8.178 7.683 0.495 RESID 232 (V): N 131.550 131.550 126.721 4.829 RESID 232 (V): HA 4.510 4.510 4.915 -0.405 RESID 232 (V): C 174.500 174.500 173.903 0.597 RESID 232 (V): CA 60.600 60.600 59.792 0.808 RESID 232 (V): CB 32.477 32.477 36.580 -4.103 RESID 232 (V): H 9.260 9.260 9.552 -0.292 RESID 233 (T): N 121.082 121.082 119.937 1.145 RESID 233 (T): HA 4.920 4.920 5.492 -0.572 RESID 233 (T): C 174.900 174.900 174.419 0.481 RESID 233 (T): CA 61.400 61.400 61.017 0.383 RESID 233 (T): CB 70.300 70.300 71.141 -0.841 RESID 233 (T): H 8.702 8.702 9.092 -0.390 RESID 234 (C): N 125.711 125.711 121.983 3.728 RESID 234 (C): HA 5.070 5.070 4.851 0.219 RESID 234 (C): C 173.700 173.700 175.254 -1.554 RESID 234 (C): CA 59.200 59.200 57.714 1.486 RESID 234 (C): CB 29.900 29.900 29.385 0.515 RESID 234 (C): H 8.962 8.962 9.180 -0.218 RESID 235 (L): N 122.311 122.311 124.472 -2.161 RESID 235 (L): HA 4.030 4.030 4.075 -0.045 RESID 235 (L): C 177.000 177.000 177.155 -0.155 RESID 235 (L): CA 56.000 56.000 55.912 0.088 RESID 235 (L): CB 43.130 43.130 42.814 0.316 RESID 235 (L): H 8.213 8.213 8.591 -0.378 RESID 236 (D): N 122.000 122.000 126.410 -4.410 RESID 236 (D): HA 4.020 4.020 3.027 0.993 RESID 236 (D): C 175.600 175.600 177.867 -2.267 RESID 236 (D): CA 55.400 55.400 57.650 -2.250 RESID 236 (D): CB 39.300 39.300 40.605 -1.305 RESID 236 (D): H 8.410 8.410 8.790 -0.380 RESID 237 (E): N 114.911 114.911 117.432 -2.521 RESID 237 (E): HA 3.540 3.540 4.086 -0.546 RESID 237 (E): C 175.400 175.400 176.257 -0.857 RESID 237 (E): CA 57.600 57.600 58.236 -0.636 RESID 237 (E): CB 28.300 28.300 29.707 -1.407 RESID 237 (E): H 7.655 7.655 8.565 -0.910 RESID 238 (A): N 121.026 121.026 122.178 -1.152 RESID 238 (A): HA 4.380 4.380 4.456 -0.076 RESID 238 (A): C 176.100 176.100 176.476 -0.376 RESID 238 (A): CA 51.900 51.900 50.909 0.991 RESID 238 (A): CB 20.300 20.300 19.025 1.275 RESID 238 (A): H 7.467 7.467 7.446 0.021 RESID 239 (R): N 119.941 119.941 124.106 -4.165 RESID 239 (R): HA 4.000 4.000 4.167 -0.167 RESID 239 (R): C 177.500 177.500 177.360 0.140 RESID 239 (R): CA 55.900 55.900 56.423 -0.523 RESID 239 (R): CB 29.600 29.600 30.399 -0.799 RESID 239 (R): H 8.135 8.135 8.317 -0.182 RESID 240 (H): N 120.575 120.575 120.416 0.159 RESID 240 (H): HA 4.020 4.020 3.716 0.304 RESID 240 (H): C 175.700 175.700 175.604 0.096 RESID 240 (H): CA 57.300 57.300 56.612 0.688 RESID 240 (H): CB 29.059 29.059 28.785 0.274 RESID 240 (H): H 7.086 7.086 8.585 -1.499 RESID 241 (G): N 106.882 106.882 106.504 0.378 RESID 241 (G): C 175.400 175.400 174.295 1.105 RESID 241 (G): CA 45.600 45.600 44.693 0.907 RESID 241 (G): H 8.028 8.028 7.176 0.852 RESID 242 (F): N 123.975 123.975 119.819 4.156 RESID 242 (F): HA 4.670 4.670 5.039 -0.369 RESID 242 (F): C 175.100 175.100 175.566 -0.466 RESID 242 (F): CA 54.200 54.200 55.493 -1.293 RESID 242 (F): CB 39.300 39.300 39.808 -0.508 RESID 242 (F): H 10.751 10.751 7.890 2.861 RESID 243 (E): N 119.167 119.167 121.116 -1.949 RESID 243 (E): HA 4.690 4.690 4.805 -0.115 RESID 243 (E): C 175.800 175.800 175.989 -0.189 RESID 243 (E): CA 54.400 54.400 53.872 0.528 RESID 243 (E): CB 33.100 33.100 33.021 0.079 RESID 243 (E): H 8.858 8.858 9.757 -0.899 RESID 244 (T): N 120.197 120.197 118.232 1.965 RESID 244 (T): HA 3.760 3.760 4.217 -0.457 RESID 244 (T): C 175.300 175.300 175.592 -0.292 RESID 244 (T): CA 65.700 65.700 64.855 0.845 RESID 244 (T): CB 69.300 69.300 68.591 0.709 RESID 244 (T): H 8.982 8.982 8.828 0.154 RESID 245 (G): N 117.026 117.026 116.462 0.564 RESID 245 (G): C 174.500 174.500 174.530 -0.030 RESID 245 (G): CA 44.477 44.477 44.675 -0.198 RESID 245 (G): H 8.582 8.582 9.116 -0.534 RESID 246 (D): N 121.025 121.025 122.132 -1.107 RESID 246 (D): HA 4.510 4.510 4.646 -0.136 RESID 246 (D): C 174.100 174.100 174.703 -0.603 RESID 246 (D): CA 55.300 55.300 54.763 0.537 RESID 246 (D): CB 41.300 41.300 41.662 -0.362 RESID 246 (D): H 7.966 7.966 8.203 -0.237 RESID 247 (F): N 117.867 117.867 119.403 -1.536 RESID 247 (F): HA 5.160 5.160 5.316 -0.156 RESID 247 (F): C 176.500 176.500 175.248 1.252 RESID 247 (F): CA 56.300 56.300 57.262 -0.962 RESID 247 (F): CB 41.730 41.730 40.959 0.771 RESID 247 (F): H 8.770 8.770 8.708 0.062 RESID 248 (V): N 110.667 110.667 117.924 -7.257 RESID 248 (V): HA 5.370 5.370 5.039 0.331 RESID 248 (V): C 175.200 175.200 173.887 1.313 RESID 248 (V): CA 58.000 58.000 59.109 -1.109 RESID 248 (V): CB 35.765 35.765 35.425 0.341 RESID 248 (V): H 8.717 8.717 8.922 -0.205 RESID 249 (S): N 112.426 112.426 113.655 -1.229 RESID 249 (S): HA 4.740 4.740 4.975 -0.235 RESID 249 (S): C 172.500 172.500 173.021 -0.521 RESID 249 (S): CA 56.500 56.500 56.746 -0.246 RESID 249 (S): CB 65.700 65.700 65.907 -0.207 RESID 249 (S): H 8.447 8.447 8.897 -0.450 RESID 250 (F): N 119.556 119.556 119.043 0.513 RESID 250 (F): HA 5.740 5.740 5.594 0.146 RESID 250 (F): C 175.400 175.400 176.379 -0.979 RESID 250 (F): CA 57.100 57.100 56.877 0.223 RESID 250 (F): CB 43.600 43.600 43.065 0.535 RESID 250 (F): H 8.497 8.497 8.179 0.318 RESID 251 (S): N 113.070 113.070 115.074 -2.004 RESID 251 (S): HA 4.790 4.790 4.949 -0.159 RESID 251 (S): C 173.300 173.300 173.789 -0.489 RESID 251 (S): CA 57.900 57.900 57.478 0.422 RESID 251 (S): CB 66.300 66.300 66.060 0.240 RESID 251 (S): H 8.840 8.840 9.374 -0.534 RESID 252 (E): N 112.900 112.900 117.631 -4.731 RESID 252 (E): HA 3.800 3.800 3.996 -0.196 RESID 252 (E): C 175.100 175.100 175.270 -0.170 RESID 252 (E): CA 57.900 57.900 58.106 -0.206 RESID 252 (E): CB 27.500 27.500 27.673 -0.173 RESID 252 (E): H 8.844 8.844 8.892 -0.048 RESID 253 (V): N 121.850 121.850 119.834 2.016 RESID 253 (V): HA 3.430 3.430 4.119 -0.689 RESID 253 (V): C 177.600 177.600 175.533 2.067 RESID 253 (V): CA 65.300 65.300 63.257 2.043 RESID 253 (V): CB 31.700 31.700 32.175 -0.474 RESID 253 (V): H 9.496 9.496 8.330 1.166 RESID 254 (Q): N 124.200 124.200 126.325 -2.125 RESID 254 (Q): HA 4.500 4.500 4.553 -0.053 RESID 254 (Q): C 178.100 178.100 176.523 1.577 RESID 254 (Q): CA 54.800 54.800 54.823 -0.023 RESID 254 (Q): CB 28.900 28.900 31.021 -2.121 RESID 254 (Q): H 8.332 8.332 8.784 -0.452 RESID 255 (G): N 116.625 116.625 111.099 5.526 RESID 255 (G): C 175.200 175.200 175.042 0.158 RESID 255 (G): CA 46.500 46.500 46.315 0.186 RESID 255 (G): H 9.548 9.548 8.796 0.752 RESID 256 (M): N 127.475 127.475 124.463 3.012 RESID 256 (M): HA 4.440 4.440 4.597 -0.157 RESID 256 (M): C 176.500 176.500 177.413 -0.913 RESID 256 (M): CA 54.500 54.500 53.989 0.511 RESID 256 (M): CB 34.200 34.200 31.020 3.180 RESID 256 (M): H 6.530 6.530 8.155 -1.625 RESID 257 (I): N 114.067 114.067 118.569 -4.502 RESID 257 (I): HA 3.670 3.670 4.048 -0.378 RESID 257 (I): C 178.100 178.100 177.100 1.000 RESID 257 (I): CA 63.700 63.700 63.419 0.281 RESID 257 (I): CB 37.200 37.200 37.603 -0.403 RESID 257 (I): H 7.603 7.603 8.539 -0.936 RESID 258 (Q): N 121.541 121.541 120.056 1.485 RESID 258 (Q): HA 3.640 3.640 4.051 -0.411 RESID 258 (Q): C 177.800 177.800 177.312 0.488 RESID 258 (Q): CA 59.600 59.600 58.401 1.199 RESID 258 (Q): CB 24.312 24.312 28.373 -4.061 RESID 258 (Q): H 8.412 8.412 7.742 0.670 RESID 259 (L): N 113.497 113.497 116.784 -3.287 RESID 259 (L): HA 3.950 3.950 3.607 0.343 RESID 259 (L): C 178.100 178.100 178.847 -0.747 RESID 259 (L): CA 56.200 56.200 56.779 -0.578 RESID 259 (L): CB 41.859 41.859 41.235 0.624 RESID 259 (L): H 7.100 7.100 7.406 -0.306 RESID 260 (N): N 115.282 115.282 118.040 -2.758 RESID 260 (N): HA 4.620 4.620 4.709 -0.089 RESID 260 (N): C 177.200 177.200 177.128 0.072 RESID 260 (N): CA 54.300 54.300 55.287 -0.987 RESID 260 (N): CB 37.659 37.659 38.510 -0.851 RESID 260 (N): H 7.084 7.084 8.106 -1.022 RESID 261 (G): N 110.497 110.497 105.084 5.413 RESID 261 (G): C 174.900 174.900 174.219 0.681 RESID 261 (G): CA 45.900 45.900 44.500 1.400 RESID 261 (G): H 8.588 8.588 7.798 0.790 RESID 262 (C): N 116.756 116.756 119.384 -2.628 RESID 262 (C): HA 4.570 4.570 4.576 -0.006 RESID 262 (C): C 175.100 175.100 174.813 0.287 RESID 262 (C): CA 58.000 58.000 57.976 0.024 RESID 262 (C): CB 29.030 29.030 29.512 -0.482 RESID 262 (C): H 7.403 7.403 7.649 -0.246 RESID 263 (Q): N 122.456 122.456 123.414 -0.958 RESID 263 (Q): HA 4.450 4.450 4.562 -0.112 RESID 263 (Q): CA 54.900 54.900 53.267 1.633 RESID 263 (Q): CB 27.300 27.300 27.737 -0.437 RESID 263 (Q): H 8.670 8.670 8.307 0.363 RESID 264 (P): HA 4.540 4.540 4.785 -0.245 RESID 264 (P): C 176.000 176.000 176.050 -0.050 RESID 264 (P): CA 63.800 63.800 63.011 0.788 RESID 264 (P): CB 32.200 32.200 32.604 -0.404 RESID 265 (M): N 121.911 121.911 118.271 3.640 RESID 265 (M): HA 4.960 4.960 5.165 -0.205 RESID 265 (M): C 173.600 173.600 174.343 -0.743 RESID 265 (M): CA 53.900 53.900 54.016 -0.116 RESID 265 (M): CB 36.100 36.100 36.767 -0.667 RESID 265 (M): H 9.112 9.112 8.747 0.365 RESID 266 (E): N 125.641 125.641 120.823 4.818 RESID 266 (E): HA 3.850 3.850 3.685 0.165 RESID 266 (E): C 177.800 177.800 175.452 2.348 RESID 266 (E): CA 55.800 55.800 55.905 -0.105 RESID 266 (E): CB 30.594 30.594 30.357 0.237 RESID 266 (E): H 8.368 8.368 8.631 -0.263 RESID 267 (I): N 117.256 117.256 119.049 -1.793 RESID 267 (I): HA 5.440 5.440 4.788 0.652 RESID 267 (I): C 177.000 177.000 173.839 3.161 RESID 267 (I): CA 59.400 59.400 58.472 0.928 RESID 267 (I): CB 41.577 41.577 41.832 -0.255 RESID 267 (I): H 7.952 7.952 8.494 -0.542 RESID 268 (K): N 121.375 121.375 123.009 -1.634 RESID 268 (K): HA 4.670 4.670 4.809 -0.139 RESID 268 (K): C 175.600 175.600 175.468 0.132 RESID 268 (K): CA 55.800 55.800 54.548 1.252 RESID 268 (K): CB 34.000 34.000 35.050 -1.050 RESID 268 (K): H 7.924 7.924 8.635 -0.711 RESID 269 (V): N 126.326 126.326 123.175 3.151 RESID 269 (V): HA 3.940 3.940 4.310 -0.370 RESID 269 (V): C 175.800 175.800 175.539 0.261 RESID 269 (V): CA 65.500 65.500 62.601 2.899 RESID 269 (V): CB 31.800 31.800 31.251 0.549 RESID 269 (V): H 8.903 8.903 8.133 0.770 RESID 270 (L): N 129.100 129.100 128.522 0.578 RESID 270 (L): HA 4.570 4.570 4.174 0.396 RESID 270 (L): C 176.300 176.300 177.710 -1.410 RESID 270 (L): CA 54.800 54.800 56.222 -1.422 RESID 270 (L): CB 43.300 43.300 42.221 1.079 RESID 270 (L): H 8.094 8.094 8.643 -0.549 RESID 271 (G): N 109.811 109.811 103.399 6.412 RESID 271 (G): CA 45.000 45.000 44.596 0.404 RESID 271 (G): H 8.155 8.155 7.896 0.259 RESID 272 (P): HA 4.010 4.010 4.309 -0.299 RESID 272 (P): CA 64.200 64.200 64.642 -0.442 RESID 272 (P): CB 31.512 31.512 32.138 -0.626 RESID 273 (Y): N 110.250 110.250 115.443 -5.193 RESID 273 (Y): HA 5.070 5.070 4.832 0.238 RESID 273 (Y): C 175.700 175.700 174.928 0.772 RESID 273 (Y): CA 56.500 56.500 58.312 -1.812 RESID 273 (Y): CB 39.900 39.900 39.847 0.053 RESID 273 (Y): H 8.286 8.286 8.175 0.111 RESID 274 (T): N 109.652 109.652 114.562 -4.910 RESID 274 (T): HA 5.990 5.990 5.519 0.471 RESID 274 (T): C 175.400 175.400 173.403 1.997 RESID 274 (T): CA 59.500 59.500 60.254 -0.754 RESID 274 (T): CB 73.400 73.400 70.338 3.062 RESID 274 (T): H 7.322 7.322 7.551 -0.229 RESID 275 (F): N 117.511 117.511 124.838 -7.327 RESID 275 (F): HA 5.230 5.230 5.698 -0.468 RESID 275 (F): C 171.600 171.600 172.763 -1.163 RESID 275 (F): CA 56.600 56.600 54.410 2.191 RESID 275 (F): CB 41.400 41.400 42.892 -1.492 RESID 275 (F): H 8.450 8.450 9.579 -1.129 RESID 276 (S): N 116.875 116.875 114.965 1.910 RESID 276 (S): HA 5.750 5.750 5.577 0.173 RESID 276 (S): C 175.000 175.000 173.044 1.956 RESID 276 (S): CA 56.400 56.400 56.305 0.095 RESID 276 (S): CB 66.700 66.700 65.876 0.824 RESID 276 (S): H 10.234 10.234 9.008 1.226 RESID 277 (I): N 112.382 112.382 114.083 -1.701 RESID 277 (I): HA 4.880 4.880 4.716 0.164 RESID 277 (I): C 174.700 174.700 176.394 -1.694 RESID 277 (I): CA 59.900 59.900 58.870 1.030 RESID 277 (I): CB 39.400 39.400 41.514 -2.114 RESID 277 (I): H 8.372 8.372 8.748 -0.376 RESID 278 (C): N 117.170 117.170 120.205 -3.035 RESID 278 (C): HA 4.870 4.870 3.905 0.965 RESID 278 (C): C 172.700 172.700 174.534 -1.834 RESID 278 (C): CA 56.100 56.100 63.437 -7.337 RESID 278 (C): CB 30.859 30.859 27.614 3.245 RESID 278 (C): H 6.890 6.890 9.073 -2.183 RESID 279 (D): N 117.241 117.241 116.108 1.133 RESID 279 (D): HA 4.680 4.680 4.820 -0.140 RESID 279 (D): C 177.200 177.200 176.296 0.904 RESID 279 (D): CA 55.700 55.700 53.374 2.326 RESID 279 (D): CB 40.000 40.000 42.464 -2.464 RESID 279 (D): H 8.387 8.387 7.828 0.559 RESID 280 (T): N 121.511 121.511 118.034 3.477 RESID 280 (T): HA 3.270 3.270 2.855 0.415 RESID 280 (T): C 176.400 176.400 175.753 0.647 RESID 280 (T): CA 60.300 60.300 64.821 -4.521 RESID 280 (T): CB 68.600 68.600 68.811 -0.211 RESID 280 (T): H 8.845 8.845 8.255 0.590 RESID 281 (S): N 118.311 118.311 116.231 2.080 RESID 281 (S): HA 4.290 4.290 4.145 0.145 RESID 281 (S): C 174.300 174.300 175.194 -0.894 RESID 281 (S): CA 62.900 62.900 61.300 1.600 RESID 281 (S): CB 63.000 63.000 62.728 0.272 RESID 281 (S): H 8.302 8.302 8.566 -0.264 RESID 282 (N): N 116.341 116.341 117.333 -0.992 RESID 282 (N): HA 5.020 5.020 4.602 0.418 RESID 282 (N): C 175.700 175.700 175.687 0.013 RESID 282 (N): CA 52.300 52.300 54.328 -2.028 RESID 282 (N): CB 39.100 39.100 38.595 0.505 RESID 282 (N): H 8.177 8.177 7.694 0.483 RESID 283 (F): N 121.126 121.126 119.023 2.103 RESID 283 (F): HA 4.760 4.760 4.582 0.178 RESID 283 (F): C 174.800 174.800 176.064 -1.264 RESID 283 (F): CA 53.000 53.000 59.107 -6.107 RESID 283 (F): CB 37.747 37.747 39.918 -2.171 RESID 283 (F): H 7.602 7.602 7.622 -0.020 RESID 284 (S): N 115.267 115.267 111.641 3.626 RESID 284 (S): HA 4.540 4.540 4.487 0.053 RESID 284 (S): C 172.200 172.200 172.449 -0.249 RESID 284 (S): CA 59.200 59.200 57.864 1.336 RESID 284 (S): CB 63.800 63.800 63.899 -0.099 RESID 284 (S): H 8.080 8.080 8.301 -0.221 RESID 285 (D): N 117.352 117.352 121.550 -4.198 RESID 285 (D): HA 4.130 4.130 4.766 -0.636 RESID 285 (D): C 176.100 176.100 175.283 0.817 RESID 285 (D): CA 55.700 55.700 53.516 2.184 RESID 285 (D): CB 40.700 40.700 41.982 -1.282 RESID 285 (D): H 7.902 7.902 8.428 -0.526 RESID 286 (Y): N 121.600 121.600 124.905 -3.305 RESID 286 (Y): HA 3.870 3.870 4.305 -0.435 RESID 286 (Y): C 175.100 175.100 175.114 -0.014 RESID 286 (Y): CA 61.200 61.200 59.292 1.908 RESID 286 (Y): CB 39.900 39.900 38.855 1.045 RESID 286 (Y): H 9.200 9.200 8.621 0.579 RESID 287 (I): N 126.000 126.000 128.029 -2.029 RESID 287 (I): HA 4.040 4.040 3.879 0.161 RESID 287 (I): C 173.800 173.800 175.121 -1.321 RESID 287 (I): CA 63.100 63.100 62.580 0.520 RESID 287 (I): CB 40.982 40.982 39.093 1.889 RESID 287 (I): H 7.180 7.180 8.428 -1.248 RESID 288 (R): N 111.075 111.075 114.179 -3.104 RESID 288 (R): HA 4.510 4.510 3.943 0.567 RESID 288 (R): C 173.800 173.800 174.775 -0.975 RESID 288 (R): CA 56.000 56.000 54.856 1.144 RESID 288 (R): CB 31.000 31.000 31.872 -0.872 RESID 288 (R): H 6.310 6.310 6.986 -0.676 RESID 289 (G): N 105.011 105.011 108.031 -3.020 RESID 289 (G): C 174.000 174.000 173.417 0.583 RESID 289 (G): CA 44.900 44.900 45.031 -0.131 RESID 289 (G): H 8.540 8.540 8.277 0.263 RESID 290 (G): N 105.652 105.652 107.704 -2.052 RESID 290 (G): C 173.400 173.400 172.926 0.474 RESID 290 (G): CA 44.600 44.600 44.731 -0.131 RESID 290 (G): H 8.172 8.172 8.015 0.157 RESID 291 (I): N 126.175 126.175 125.269 0.906 RESID 291 (I): HA 4.930 4.930 4.925 0.005 RESID 291 (I): C 175.400 175.400 174.153 1.247 RESID 291 (I): CA 60.500 60.500 60.250 0.250 RESID 291 (I): CB 40.912 40.912 42.019 -1.107 RESID 291 (I): H 9.396 9.396 9.351 0.045 RESID 292 (V): N 127.800 127.800 127.268 0.532 RESID 292 (V): HA 4.960 4.960 4.682 0.278 RESID 292 (V): C 173.100 173.100 173.697 -0.597 RESID 292 (V): CA 57.800 57.800 59.429 -1.629 RESID 292 (V): CB 34.350 34.350 34.431 -0.081 RESID 292 (V): H 9.432 9.432 9.259 0.173 RESID 293 (S): N 120.970 120.970 123.848 -2.878 RESID 293 (S): HA 5.380 5.380 5.441 -0.061 RESID 293 (S): C 173.300 173.300 173.150 0.150 RESID 293 (S): CA 56.700 56.700 56.918 -0.218 RESID 293 (S): CB 66.000 66.000 66.786 -0.786 RESID 293 (S): H 8.620 8.620 9.171 -0.551 RESID 294 (Q): N 122.400 122.400 123.157 -0.757 RESID 294 (Q): HA 4.250 4.250 4.423 -0.173 RESID 294 (Q): C 175.600 175.600 175.728 -0.128 RESID 294 (Q): CA 56.200 56.200 55.928 0.272 RESID 294 (Q): CB 30.700 30.700 29.951 0.749 RESID 294 (Q): H 8.400 8.400 8.738 -0.338 RESID 295 (V): N 124.450 124.450 119.965 4.485 RESID 295 (V): HA 4.110 4.110 4.312 -0.202 RESID 295 (V): C 175.500 175.500 175.752 -0.252 RESID 295 (V): CA 61.400 61.400 60.370 1.030 RESID 295 (V): CB 33.600 33.600 34.271 -0.671 RESID 295 (V): H 8.584 8.584 8.506 0.078 RESID 296 (K): N 126.326 126.326 124.714 1.612 RESID 296 (K): HA 4.350 4.350 4.297 0.053 RESID 296 (K): C 175.800 175.800 175.737 0.063 RESID 296 (K): CA 55.700 55.700 56.704 -1.004 RESID 296 (K): CB 32.300 32.300 31.258 1.042 RESID 296 (K): H 8.504 8.504 8.353 0.151 RESID 297 (V): N 123.000 123.000 121.628 1.372 RESID 297 (V): HA 4.280 4.280 4.551 -0.271 RESID 297 (V): CA 59.500 59.500 58.425 1.075 RESID 297 (V): CB 32.600 32.600 31.483 1.117 RESID 297 (V): H 8.033 8.033 7.750 0.283 RESID 298 (P): HA 4.310 4.310 4.372 -0.062 RESID 298 (P): C 176.600 176.600 175.874 0.726 RESID 298 (P): CA 63.100 63.100 62.645 0.455 RESID 298 (P): CB 32.100 32.100 32.255 -0.156 RESID 299 (K): N 121.600 121.600 123.741 -2.141 RESID 299 (K): HA 4.300 4.300 3.970 0.330 RESID 299 (K): CA 56.300 56.300 57.117 -0.817 RESID 299 (K): CB 32.167 32.167 32.923 -0.756 RESID 299 (K): H 8.270 8.270 8.264 0.006 RESID 300 (K): N 121.600 121.600 124.211 -2.611 RESID 300 (K): HA 4.300 4.300 4.179 0.121 RESID 300 (K): C 176.300 176.300 176.596 -0.296 RESID 300 (K): CA 56.200 56.200 56.587 -0.387 RESID 300 (K): CB 33.200 33.200 32.864 0.336 RESID 300 (K): H 8.270 8.270 8.450 -0.180 RESID 301 (I): N 122.500 122.500 120.550 1.950 RESID 301 (I): HA 4.930 4.930 4.005 0.925 RESID 301 (I): CA 60.900 60.900 61.726 -0.826 RESID 301 (I): CB 41.035 41.035 37.490 3.545 RESID 301 (I): H 8.140 8.140 8.187 -0.047 RESID 302 (S): N 114.296 114.296 121.798 -7.502 RESID 302 (S): HA 4.408 4.408 4.228 0.180 RESID 302 (S): C 173.000 173.000 173.864 -0.864 RESID 302 (S): CA 58.200 58.200 58.004 0.196 RESID 302 (S): CB 63.887 63.887 64.058 -0.171 RESID 302 (S): H 8.269 8.269 8.252 0.017 RESID 303 (F): N 123.025 123.025 121.008 2.017 RESID 303 (F): HA 4.656 4.656 4.680 -0.024 RESID 303 (F): CA 52.700 52.700 56.360 -3.660 RESID 303 (F): CB 39.427 39.427 40.099 -0.672 RESID 303 (F): H 7.998 7.998 8.416 -0.418 RESID 304 (K): HA 4.290 4.290 4.199 0.091 RESID 304 (K): C 176.000 176.000 175.912 0.088 RESID 304 (K): CA 56.200 56.200 57.934 -1.734 RESID 304 (K): CB 33.300 33.300 32.025 1.275 RESID 305 (S): N 117.130 117.130 119.761 -2.631 RESID 305 (S): HA 4.410 4.410 4.704 -0.294 RESID 305 (S): C 173.900 173.900 174.134 -0.234 RESID 305 (S): CA 58.100 58.100 57.429 0.670 RESID 305 (S): CB 63.900 63.900 64.755 -0.855 RESID 305 (S): H 8.168 8.168 8.302 -0.134 RESID 306 (L): N 125.211 125.211 123.467 1.744 RESID 306 (L): HA 4.600 4.600 4.406 0.194 RESID 306 (L): CA 53.200 53.200 53.854 -0.654 RESID 306 (L): CB 41.873 41.873 41.956 -0.083 RESID 306 (L): H 8.214 8.214 8.387 -0.173 RESID 307 (P): HA 4.380 4.380 4.443 -0.063 RESID 307 (P): C 176.700 176.700 175.778 0.922 RESID 307 (P): CA 63.200 63.200 62.388 0.812 RESID 307 (P): CB 32.000 32.000 29.558 2.442 RESID 308 (A): N 123.975 123.975 123.728 0.247 RESID 308 (A): HA 4.260 4.260 4.025 0.235 RESID 308 (A): C 177.900 177.900 177.694 0.206 RESID 308 (A): CA 52.800 52.800 52.826 -0.026 RESID 308 (A): CB 19.200 19.200 18.592 0.608 RESID 308 (A): H 8.318 8.318 8.176 0.142 RESID 309 (S): N 114.167 114.167 120.998 -6.831 RESID 309 (S): HA 4.380 4.380 4.481 -0.101 RESID 309 (S): C 174.300 174.300 173.436 0.864 RESID 309 (S): CA 58.200 58.200 57.578 0.622 RESID 309 (S): CB 63.800 63.800 63.070 0.730 RESID 309 (S): H 8.150 8.150 8.449 -0.299 RESID 310 (L): N 123.985 123.985 128.261 -4.276 RESID 310 (L): HA 4.400 4.400 4.277 0.123 RESID 310 (L): C 176.900 176.900 176.001 0.899 RESID 310 (L): CA 55.300 55.300 54.794 0.506 RESID 310 (L): CB 42.312 42.312 40.864 1.448 RESID 310 (L): H 8.185 8.185 8.314 -0.129 RESID 311 (V): N 120.941 120.941 126.961 -6.020 RESID 311 (V): HA 4.130 4.130 4.317 -0.187 RESID 311 (V): C 175.100 175.100 175.169 -0.069 RESID 311 (V): CA 62.200 62.200 62.311 -0.111 RESID 311 (V): CB 32.900 32.900 33.491 -0.591 RESID 311 (V): H 7.989 7.989 8.351 -0.362 N HA C CA CB H RESID 203 (G): 2.700 ----- 0.216 0.914 ----- 0.856 RESID 204 (E): 1.424 -0.181 -0.089 1.424 0.472 0.506 RESID 205 (E): 2.069 0.125 -0.679 -0.774 0.712 0.154 RESID 206 (M): 1.102 0.078 0.587 -0.534 0.063 0.536 RESID 207 (V): 3.431 -0.353 1.717 1.784 -0.969 0.082 RESID 208 (L): 3.089 -0.204 0.177 0.923 1.089 -0.230 RESID 209 (T): -4.312 0.332 -1.602 -4.497 0.978 -0.603 RESID 210 (D): 1.268 0.176 0.327 -1.964 0.650 -0.388 RESID 211 (S): 1.657 -0.208 1.181 1.399 0.131 0.408 RESID 212 (N): -4.000 -0.143 -0.932 0.470 0.685 -0.162 RESID 213 (G): -5.398 ----- 0.241 0.026 ----- -0.492 RESID 214 (E): -0.923 -0.257 0.988 0.845 0.082 0.564 RESID 215 (Q): -1.540 -0.130 ----- 0.528 0.398 0.081 RESID 216 (P): ----- 0.060 0.387 -0.068 0.697 ----- RESID 217 (L): -0.841 -0.074 -0.148 0.241 -0.014 -1.477 RESID 218 (S): -1.700 0.098 -0.065 -0.130 1.193 -0.084 RESID 219 (A): -4.346 0.051 -0.152 0.304 0.895 0.024 RESID 220 (M): -0.950 0.562 -0.021 -0.485 0.322 0.211 RESID 221 (V): -0.688 -0.063 0.015 1.018 1.534 -0.780 RESID 222 (S): -3.096 0.235 -0.707 -1.513 1.274 0.754 RESID 223 (M): 1.138 -0.055 -0.016 0.069 -3.791 -0.250 RESID 224 (V): -0.118 0.339 0.432 1.509 -0.318 -1.275 RESID 225 (T): -5.616 -0.409 -0.975 -0.097 0.818 -0.545 RESID 226 (K): -4.284 0.031 -1.057 -1.817 0.770 -0.598 RESID 227 (D): 1.321 -0.418 -2.100 1.163 -1.478 -0.322 RESID 228 (N): -2.734 0.302 ----- -2.429 -0.164 0.490 RESID 229 (P): ----- -0.212 -1.132 0.727 2.606 ----- RESID 230 (G): -3.015 ----- 0.521 1.331 ----- -0.150 RESID 231 (V): -3.300 -1.090 1.428 2.435 -2.368 0.495 RESID 232 (V): 4.829 -0.405 0.597 0.808 -4.103 -0.292 RESID 233 (T): 1.145 -0.572 0.481 0.383 -0.841 -0.390 RESID 234 (C): 3.728 0.219 -1.554 1.486 0.515 -0.218 RESID 235 (L): -2.161 -0.045 -0.155 0.088 0.316 -0.378 RESID 236 (D): -4.410 0.993 -2.267 -2.250 -1.305 -0.380 RESID 237 (E): -2.521 -0.546 -0.857 -0.636 -1.407 -0.910 RESID 238 (A): -1.152 -0.076 -0.376 0.991 1.275 0.021 RESID 239 (R): -4.165 -0.167 0.140 -0.523 -0.799 -0.182 RESID 240 (H): 0.159 0.304 0.096 0.688 0.274 -1.499 RESID 241 (G): 0.378 ----- 1.105 0.907 ----- 0.852 RESID 242 (F): 4.156 -0.369 -0.466 -1.293 -0.508 2.861 RESID 243 (E): -1.949 -0.115 -0.189 0.528 0.079 -0.899 RESID 244 (T): 1.965 -0.457 -0.292 0.845 0.709 0.154 RESID 245 (G): 0.564 ----- -0.030 -0.198 ----- -0.534 RESID 246 (D): -1.107 -0.136 -0.603 0.537 -0.362 -0.237 RESID 247 (F): -1.536 -0.156 1.252 -0.962 0.771 0.062 RESID 248 (V): -7.257 0.331 1.313 -1.109 0.341 -0.205 RESID 249 (S): -1.229 -0.235 -0.521 -0.246 -0.207 -0.450 RESID 250 (F): 0.513 0.146 -0.979 0.223 0.535 0.318 RESID 251 (S): -2.004 -0.159 -0.489 0.422 0.240 -0.534 RESID 252 (E): -4.731 -0.196 -0.170 -0.206 -0.173 -0.048 RESID 253 (V): 2.016 -0.689 2.067 2.043 -0.474 1.166 RESID 254 (Q): -2.125 -0.053 1.577 -0.023 -2.121 -0.452 RESID 255 (G): 5.526 ----- 0.158 0.186 ----- 0.752 RESID 256 (M): 3.012 -0.157 -0.913 0.511 3.180 -1.625 RESID 257 (I): -4.502 -0.378 1.000 0.281 -0.403 -0.936 RESID 258 (Q): 1.485 -0.411 0.488 1.199 -4.061 0.670 RESID 259 (L): -3.287 0.343 -0.747 -0.578 0.624 -0.306 RESID 260 (N): -2.758 -0.089 0.072 -0.987 -0.851 -1.022 RESID 261 (G): 5.413 ----- 0.681 1.400 ----- 0.790 RESID 262 (C): -2.628 -0.006 0.287 0.024 -0.482 -0.246 RESID 263 (Q): -0.958 -0.112 ----- 1.633 -0.437 0.363 RESID 264 (P): ----- -0.245 -0.050 0.788 -0.404 ----- RESID 265 (M): 3.640 -0.205 -0.743 -0.116 -0.667 0.365 RESID 266 (E): 4.818 0.165 2.348 -0.105 0.237 -0.263 RESID 267 (I): -1.793 0.652 3.161 0.928 -0.255 -0.542 RESID 268 (K): -1.634 -0.139 0.132 1.252 -1.050 -0.711 RESID 269 (V): 3.151 -0.370 0.261 2.899 0.549 0.770 RESID 270 (L): 0.578 0.396 -1.410 -1.422 1.079 -0.549 RESID 271 (G): 6.412 ----- ----- 0.404 ----- 0.259 RESID 272 (P): ----- -0.299 ----- -0.442 -0.626 ----- RESID 273 (Y): -5.193 0.238 0.772 -1.812 0.053 0.111 RESID 274 (T): -4.910 0.471 1.997 -0.754 3.062 -0.229 RESID 275 (F): -7.327 -0.468 -1.163 2.191 -1.492 -1.129 RESID 276 (S): 1.910 0.173 1.956 0.095 0.824 1.226 RESID 277 (I): -1.701 0.164 -1.694 1.030 -2.114 -0.376 RESID 278 (C): -3.035 0.965 -1.834 -7.337 3.245 -2.183 RESID 279 (D): 1.133 -0.140 0.904 2.326 -2.464 0.559 RESID 280 (T): 3.477 0.415 0.647 -4.521 -0.211 0.590 RESID 281 (S): 2.080 0.145 -0.894 1.600 0.272 -0.264 RESID 282 (N): -0.992 0.418 0.013 -2.028 0.505 0.483 RESID 283 (F): 2.103 0.178 -1.264 -6.107 -2.171 -0.020 RESID 284 (S): 3.626 0.053 -0.249 1.336 -0.099 -0.221 RESID 285 (D): -4.198 -0.636 0.817 2.184 -1.282 -0.526 RESID 286 (Y): -3.305 -0.435 -0.014 1.908 1.045 0.579 RESID 287 (I): -2.029 0.161 -1.321 0.520 1.889 -1.248 RESID 288 (R): -3.104 0.567 -0.975 1.144 -0.872 -0.676 RESID 289 (G): -3.020 ----- 0.583 -0.131 ----- 0.263 RESID 290 (G): -2.052 ----- 0.474 -0.131 ----- 0.157 RESID 291 (I): 0.906 0.005 1.247 0.250 -1.107 0.045 RESID 292 (V): 0.532 0.278 -0.597 -1.629 -0.081 0.173 RESID 293 (S): -2.878 -0.061 0.150 -0.218 -0.786 -0.551 RESID 294 (Q): -0.757 -0.173 -0.128 0.272 0.749 -0.338 RESID 295 (V): 4.485 -0.202 -0.252 1.030 -0.671 0.078 RESID 296 (K): 1.612 0.053 0.063 -1.004 1.042 0.151 RESID 297 (V): 1.372 -0.271 ----- 1.075 1.117 0.283 RESID 298 (P): ----- -0.062 0.726 0.455 -0.156 ----- RESID 299 (K): -2.141 0.330 ----- -0.817 -0.756 0.006 RESID 300 (K): -2.611 0.121 -0.296 -0.387 0.336 -0.180 RESID 301 (I): 1.950 0.925 ----- -0.826 3.545 -0.047 RESID 302 (S): -7.502 0.180 -0.864 0.196 -0.171 0.017 RESID 303 (F): 2.017 -0.024 ----- -3.660 -0.672 -0.418 RESID 304 (K): ----- 0.091 0.088 -1.734 1.275 ----- RESID 305 (S): -2.631 -0.294 -0.234 0.670 -0.855 -0.134 RESID 306 (L): 1.744 0.194 ----- -0.654 -0.083 -0.173 RESID 307 (P): ----- -0.063 0.922 0.812 2.442 ----- RESID 308 (A): 0.247 0.235 0.206 -0.026 0.608 0.142 RESID 309 (S): -6.831 -0.101 0.864 0.622 0.730 -0.299 RESID 310 (L): -4.276 0.123 0.899 0.506 1.448 -0.129 RESID 311 (V): -6.020 -0.187 -0.069 -0.111 -0.591 -0.362 DATA CS_STAT_INFO N RMS: 3.233 ppm Count: 103 Average Difference: 0.713 +/- 3.168 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 120 Average Difference: -0.034 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 100 Average Difference: -0.052 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.586 ppm Count: 110 Average Difference: 0.020 +/- 1.593 ppm DATA CS_STAT_INFO CB RMS: 1.354 ppm Count: 100 Average Difference: -0.046 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 103 Average Difference: 0.111 +/- 0.662 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 123.871 -3.572 RESID 202 (F): HA 4.610 4.610 4.788 -0.178 RESID 202 (F): C 176.200 176.200 176.431 -0.231 RESID 202 (F): CA 57.800 57.800 57.073 0.727 RESID 202 (F): CB 39.500 39.500 39.807 -0.307 RESID 202 (F): H 8.290 8.290 8.448 -0.158 RESID 203 (G): N 110.325 110.325 110.451 -0.126 RESID 203 (G): C 174.300 174.300 175.674 -1.374 RESID 203 (G): CA 45.400 45.400 47.204 -1.804 RESID 203 (G): H 8.264 8.264 9.633 -1.369 RESID 204 (E): N 120.500 120.500 119.916 0.584 RESID 204 (E): HA 4.280 4.280 4.004 0.276 RESID 204 (E): C 176.500 176.500 177.606 -1.106 RESID 204 (E): CA 56.600 56.600 58.181 -1.581 RESID 204 (E): CB 30.500 30.500 28.198 2.303 RESID 204 (E): H 8.390 8.390 8.481 -0.091 RESID 205 (E): N 121.326 121.326 117.780 3.546 RESID 205 (E): HA 4.230 4.230 4.188 0.042 RESID 205 (E): C 176.300 176.300 177.521 -1.221 RESID 205 (E): CA 56.700 56.700 57.930 -1.230 RESID 205 (E): CB 30.200 30.200 30.413 -0.213 RESID 205 (E): H 8.510 8.510 8.353 0.157 RESID 206 (M): N 121.575 121.575 119.942 1.633 RESID 206 (M): HA 4.430 4.430 4.568 -0.138 RESID 206 (M): C 175.700 175.700 174.831 0.869 RESID 206 (M): CA 55.600 55.600 54.829 0.771 RESID 206 (M): CB 33.000 33.000 33.431 -0.431 RESID 206 (M): H 8.280 8.280 8.079 0.201 RESID 207 (V): N 122.300 122.300 120.502 1.798 RESID 207 (V): HA 4.090 4.090 4.524 -0.434 RESID 207 (V): C 175.900 175.900 174.554 1.346 RESID 207 (V): CA 62.300 62.300 60.088 2.212 RESID 207 (V): CB 32.800 32.800 33.641 -0.841 RESID 207 (V): H 8.130 8.130 8.415 -0.285 RESID 208 (L): N 126.441 126.441 129.441 -3.000 RESID 208 (L): HA 4.450 4.450 4.864 -0.414 RESID 208 (L): C 177.300 177.300 176.510 0.790 RESID 208 (L): CA 55.000 55.000 54.794 0.206 RESID 208 (L): CB 42.400 42.400 41.196 1.204 RESID 208 (L): H 8.362 8.362 8.708 -0.346 RESID 209 (T): N 114.752 114.752 120.013 -5.261 RESID 209 (T): HA 4.350 4.350 4.421 -0.071 RESID 209 (T): C 174.200 174.200 174.933 -0.733 RESID 209 (T): CA 61.600 61.600 63.489 -1.889 RESID 209 (T): CB 69.925 69.925 69.692 0.233 RESID 209 (T): H 8.087 8.087 8.327 -0.240 RESID 210 (D): N 122.500 122.500 121.467 1.033 RESID 210 (D): HA 4.640 4.640 4.702 -0.062 RESID 210 (D): C 176.500 176.500 175.932 0.568 RESID 210 (D): CA 54.300 54.300 55.041 -0.741 RESID 210 (D): CB 41.400 41.400 41.191 0.209 RESID 210 (D): H 8.324 8.324 8.623 -0.299 RESID 211 (S): N 116.300 116.300 114.720 1.580 RESID 211 (S): HA 4.430 4.430 4.702 -0.272 RESID 211 (S): C 174.700 174.700 173.365 1.335 RESID 211 (S): CA 58.600 58.600 57.310 1.290 RESID 211 (S): CB 63.700 63.700 66.075 -2.375 RESID 211 (S): H 8.295 8.295 8.014 0.281 RESID 212 (N): N 120.626 120.626 120.505 0.121 RESID 212 (N): HA 4.730 4.730 4.738 -0.008 RESID 212 (N): C 175.800 175.800 176.946 -1.146 RESID 212 (N): CA 53.600 53.600 53.113 0.487 RESID 212 (N): CB 39.000 39.000 38.407 0.592 RESID 212 (N): H 8.500 8.500 8.792 -0.292 RESID 213 (G): N 108.767 108.767 116.526 -7.759 RESID 213 (G): C 174.100 174.100 174.575 -0.475 RESID 213 (G): CA 45.400 45.400 46.048 -0.648 RESID 213 (G): H 8.278 8.278 8.702 -0.424 RESID 214 (E): N 120.375 120.375 123.379 -3.004 RESID 214 (E): HA 4.270 4.270 4.336 -0.066 RESID 214 (E): C 176.300 176.300 175.591 0.709 RESID 214 (E): CA 56.400 56.400 56.599 -0.198 RESID 214 (E): CB 30.500 30.500 29.613 0.886 RESID 214 (E): H 8.207 8.207 8.186 0.021 RESID 215 (Q): N 122.350 122.350 122.069 0.281 RESID 215 (Q): HA 4.590 4.590 4.809 -0.219 RESID 215 (Q): CA 53.600 53.600 52.382 1.218 RESID 215 (Q): CB 28.870 28.870 27.907 0.964 RESID 215 (Q): H 8.410 8.410 8.028 0.382 RESID 216 (P): HA 4.430 4.430 4.500 -0.070 RESID 216 (P): C 176.700 176.700 175.732 0.968 RESID 216 (P): CA 62.800 62.800 63.319 -0.519 RESID 216 (P): CB 32.700 32.700 30.433 2.267 RESID 217 (L): N 124.300 124.300 124.430 -0.130 RESID 217 (L): HA 4.500 4.500 4.445 0.055 RESID 217 (L): C 176.200 176.200 175.590 0.610 RESID 217 (L): CA 55.300 55.300 54.954 0.346 RESID 217 (L): CB 42.980 42.980 43.124 -0.144 RESID 217 (L): H 8.570 8.570 8.804 -0.234 RESID 218 (S): N 115.300 115.300 122.127 -6.827 RESID 218 (S): HA 5.790 5.790 5.421 0.369 RESID 218 (S): C 172.900 172.900 173.196 -0.296 RESID 218 (S): CA 57.200 57.200 57.560 -0.360 RESID 218 (S): CB 67.300 67.300 64.920 2.380 RESID 218 (S): H 8.260 8.260 8.468 -0.208 RESID 219 (A): N 123.275 123.275 128.393 -5.118 RESID 219 (A): HA 4.780 4.780 4.766 0.014 RESID 219 (A): C 175.300 175.300 175.789 -0.489 RESID 219 (A): CA 51.200 51.200 50.476 0.724 RESID 219 (A): CB 22.900 22.900 22.416 0.484 RESID 219 (A): H 9.353 9.353 9.406 -0.053 RESID 220 (M): N 118.970 118.970 120.773 -1.803 RESID 220 (M): HA 5.080 5.080 4.674 0.406 RESID 220 (M): C 176.300 176.300 176.220 0.080 RESID 220 (M): CA 54.700 54.700 53.144 1.556 RESID 220 (M): CB 32.900 32.900 31.848 1.052 RESID 220 (M): H 8.748 8.748 8.684 0.064 RESID 221 (V): N 124.211 124.211 125.465 -1.254 RESID 221 (V): HA 3.920 3.920 4.084 -0.164 RESID 221 (V): C 175.100 175.100 176.135 -1.035 RESID 221 (V): CA 64.000 64.000 62.579 1.421 RESID 221 (V): CB 33.500 33.500 31.019 2.481 RESID 221 (V): H 8.114 8.114 8.821 -0.707 RESID 222 (S): N 119.075 119.075 123.743 -4.668 RESID 222 (S): HA 4.720 4.720 4.426 0.294 RESID 222 (S): C 173.600 173.600 174.127 -0.527 RESID 222 (S): CA 58.200 58.200 60.210 -2.010 RESID 222 (S): CB 65.700 65.700 64.293 1.407 RESID 222 (S): H 9.344 9.344 9.053 0.291 RESID 223 (M): N 119.367 119.367 117.812 1.555 RESID 223 (M): HA 4.040 4.040 4.151 -0.111 RESID 223 (M): C 173.100 173.100 173.092 0.008 RESID 223 (M): CA 55.100 55.100 54.932 0.168 RESID 223 (M): CB 32.700 32.700 36.477 -3.777 RESID 223 (M): H 7.450 7.450 8.412 -0.962 RESID 224 (V): N 121.000 121.000 121.726 -0.726 RESID 224 (V): HA 4.650 4.650 4.399 0.251 RESID 224 (V): C 175.600 175.600 175.845 -0.245 RESID 224 (V): CA 61.900 61.900 60.483 1.417 RESID 224 (V): CB 34.491 34.491 34.998 -0.506 RESID 224 (V): H 5.910 5.910 7.730 -1.820 RESID 225 (T): N 115.726 115.726 118.058 -2.332 RESID 225 (T): HA 4.250 4.250 4.601 -0.351 RESID 225 (T): C 173.600 173.600 174.173 -0.573 RESID 225 (T): CA 60.900 60.900 60.897 0.003 RESID 225 (T): CB 70.700 70.700 69.943 0.757 RESID 225 (T): H 8.435 8.435 8.825 -0.390 RESID 226 (K): N 122.675 122.675 127.603 -4.928 RESID 226 (K): HA 4.290 4.290 4.135 0.155 RESID 226 (K): C 174.200 174.200 175.313 -1.113 RESID 226 (K): CA 54.700 54.700 56.909 -2.209 RESID 226 (K): CB 32.100 32.100 31.999 0.101 RESID 226 (K): H 8.286 8.286 8.789 -0.503 RESID 227 (D): N 123.841 123.841 124.477 -0.636 RESID 227 (D): HA 4.400 4.400 4.753 -0.353 RESID 227 (D): C 172.100 172.100 173.515 -1.415 RESID 227 (D): CA 52.800 52.800 52.929 -0.129 RESID 227 (D): CB 43.400 43.400 44.974 -1.574 RESID 227 (D): H 8.387 8.387 9.099 -0.712 RESID 228 (N): N 113.926 113.926 118.786 -4.860 RESID 228 (N): HA 5.290 5.290 5.223 0.067 RESID 228 (N): CA 48.600 48.600 50.757 -2.157 RESID 228 (N): CB 39.500 39.500 40.055 -0.555 RESID 228 (N): H 8.812 8.812 8.364 0.448 RESID 229 (P): HA 4.680 4.680 5.255 -0.575 RESID 229 (P): C 175.700 175.700 176.194 -0.494 RESID 229 (P): CA 63.500 63.500 62.723 0.777 RESID 229 (P): CB 35.200 35.200 33.003 2.197 RESID 230 (G): N 105.741 105.741 108.556 -2.815 RESID 230 (G): C 173.200 173.200 172.846 0.354 RESID 230 (G): CA 46.500 46.500 44.387 2.113 RESID 230 (G): H 8.480 8.480 8.750 -0.270 RESID 231 (V): N 121.525 121.525 123.542 -2.017 RESID 231 (V): HA 4.220 4.220 5.492 -1.272 RESID 231 (V): C 175.800 175.800 174.257 1.543 RESID 231 (V): CA 62.500 62.500 59.176 3.324 RESID 231 (V): CB 33.400 33.400 34.931 -1.532 RESID 231 (V): H 8.178 8.178 8.818 -0.640 RESID 232 (V): N 131.550 131.550 126.487 5.063 RESID 232 (V): HA 4.510 4.510 5.305 -0.795 RESID 232 (V): C 174.500 174.500 173.865 0.635 RESID 232 (V): CA 60.600 60.600 59.294 1.306 RESID 232 (V): CB 32.477 32.477 36.833 -4.356 RESID 232 (V): H 9.260 9.260 9.657 -0.397 RESID 233 (T): N 121.082 121.082 114.376 6.706 RESID 233 (T): HA 4.920 4.920 5.504 -0.584 RESID 233 (T): C 174.900 174.900 174.713 0.187 RESID 233 (T): CA 61.400 61.400 59.094 2.306 RESID 233 (T): CB 70.300 70.300 71.088 -0.788 RESID 233 (T): H 8.702 8.702 9.083 -0.381 RESID 234 (C): N 125.711 125.711 120.060 5.651 RESID 234 (C): HA 5.070 5.070 5.027 0.043 RESID 234 (C): C 173.700 173.700 175.481 -1.781 RESID 234 (C): CA 59.200 59.200 57.410 1.790 RESID 234 (C): CB 29.900 29.900 30.393 -0.493 RESID 234 (C): H 8.962 8.962 8.841 0.121 RESID 235 (L): N 122.311 122.311 124.593 -2.282 RESID 235 (L): HA 4.030 4.030 4.064 -0.034 RESID 235 (L): C 177.000 177.000 176.969 0.031 RESID 235 (L): CA 56.000 56.000 55.242 0.758 RESID 235 (L): CB 43.130 43.130 42.930 0.200 RESID 235 (L): H 8.213 8.213 9.007 -0.794 RESID 236 (D): N 122.000 122.000 125.049 -3.049 RESID 236 (D): HA 4.020 4.020 2.615 1.405 RESID 236 (D): C 175.600 175.600 176.143 -0.543 RESID 236 (D): CA 55.400 55.400 56.316 -0.916 RESID 236 (D): CB 39.300 39.300 40.605 -1.305 RESID 236 (D): H 8.410 8.410 8.537 -0.127 RESID 237 (E): N 114.911 114.911 115.542 -0.631 RESID 237 (E): HA 3.540 3.540 4.180 -0.640 RESID 237 (E): C 175.400 175.400 175.970 -0.570 RESID 237 (E): CA 57.600 57.600 56.315 1.285 RESID 237 (E): CB 28.300 28.300 28.860 -0.560 RESID 237 (E): H 7.655 7.655 8.195 -0.540 RESID 238 (A): N 121.026 121.026 123.816 -2.790 RESID 238 (A): HA 4.380 4.380 4.514 -0.134 RESID 238 (A): C 176.100 176.100 176.718 -0.618 RESID 238 (A): CA 51.900 51.900 50.830 1.070 RESID 238 (A): CB 20.300 20.300 18.969 1.331 RESID 238 (A): H 7.467 7.467 7.930 -0.463 RESID 239 (R): N 119.941 119.941 127.623 -7.682 RESID 239 (R): HA 4.000 4.000 3.997 0.003 RESID 239 (R): C 177.500 177.500 176.187 1.313 RESID 239 (R): CA 55.900 55.900 55.297 0.603 RESID 239 (R): CB 29.600 29.600 27.497 2.103 RESID 239 (R): H 8.135 8.135 8.673 -0.538 RESID 240 (H): N 120.575 120.575 118.436 2.139 RESID 240 (H): HA 4.020 4.020 3.749 0.271 RESID 240 (H): C 175.700 175.700 176.000 -0.300 RESID 240 (H): CA 57.300 57.300 57.419 -0.119 RESID 240 (H): CB 29.059 29.059 28.079 0.980 RESID 240 (H): H 7.086 7.086 8.313 -1.227 RESID 241 (G): N 106.882 106.882 105.679 1.203 RESID 241 (G): C 175.400 175.400 174.441 0.959 RESID 241 (G): CA 45.600 45.600 44.818 0.782 RESID 241 (G): H 8.028 8.028 7.319 0.709 RESID 242 (F): N 123.975 123.975 120.112 3.863 RESID 242 (F): HA 4.670 4.670 5.127 -0.457 RESID 242 (F): C 175.100 175.100 176.773 -1.673 RESID 242 (F): CA 54.200 54.200 54.827 -0.627 RESID 242 (F): CB 39.300 39.300 39.283 0.017 RESID 242 (F): H 10.751 10.751 8.916 1.835 RESID 243 (E): N 119.167 119.167 121.568 -2.401 RESID 243 (E): HA 4.690 4.690 4.749 -0.059 RESID 243 (E): C 175.800 175.800 175.798 0.002 RESID 243 (E): CA 54.400 54.400 54.107 0.293 RESID 243 (E): CB 33.100 33.100 32.952 0.148 RESID 243 (E): H 8.858 8.858 8.340 0.518 RESID 244 (T): N 120.197 120.197 117.437 2.760 RESID 244 (T): HA 3.760 3.760 4.036 -0.276 RESID 244 (T): C 175.300 175.300 175.452 -0.152 RESID 244 (T): CA 65.700 65.700 64.317 1.383 RESID 244 (T): CB 69.300 69.300 68.645 0.655 RESID 244 (T): H 8.982 8.982 8.753 0.229 RESID 245 (G): N 117.026 117.026 115.658 1.368 RESID 245 (G): C 174.500 174.500 173.500 1.000 RESID 245 (G): CA 44.477 44.477 44.927 -0.450 RESID 245 (G): H 8.582 8.582 9.098 -0.516 RESID 246 (D): N 121.025 121.025 120.117 0.908 RESID 246 (D): HA 4.510 4.510 4.641 -0.131 RESID 246 (D): C 174.100 174.100 174.727 -0.627 RESID 246 (D): CA 55.300 55.300 53.177 2.123 RESID 246 (D): CB 41.300 41.300 42.855 -1.555 RESID 246 (D): H 7.966 7.966 7.890 0.076 RESID 247 (F): N 117.867 117.867 116.695 1.172 RESID 247 (F): HA 5.160 5.160 5.321 -0.161 RESID 247 (F): C 176.500 176.500 175.069 1.431 RESID 247 (F): CA 56.300 56.300 56.757 -0.457 RESID 247 (F): CB 41.730 41.730 41.978 -0.248 RESID 247 (F): H 8.770 8.770 8.282 0.488 RESID 248 (V): N 110.667 110.667 116.905 -6.238 RESID 248 (V): HA 5.370 5.370 4.881 0.489 RESID 248 (V): C 175.200 175.200 174.082 1.118 RESID 248 (V): CA 58.000 58.000 58.803 -0.803 RESID 248 (V): CB 35.765 35.765 35.730 0.035 RESID 248 (V): H 8.717 8.717 8.985 -0.268 RESID 249 (S): N 112.426 112.426 115.395 -2.969 RESID 249 (S): HA 4.740 4.740 4.920 -0.180 RESID 249 (S): C 172.500 172.500 173.401 -0.901 RESID 249 (S): CA 56.500 56.500 56.008 0.492 RESID 249 (S): CB 65.700 65.700 65.933 -0.233 RESID 249 (S): H 8.447 8.447 8.868 -0.421 RESID 250 (F): N 119.556 119.556 120.564 -1.008 RESID 250 (F): HA 5.740 5.740 5.332 0.408 RESID 250 (F): C 175.400 175.400 176.165 -0.765 RESID 250 (F): CA 57.100 57.100 57.192 -0.092 RESID 250 (F): CB 43.600 43.600 42.467 1.133 RESID 250 (F): H 8.497 8.497 8.588 -0.090 RESID 251 (S): N 113.070 113.070 116.368 -3.298 RESID 251 (S): HA 4.790 4.790 4.861 -0.071 RESID 251 (S): C 173.300 173.300 173.754 -0.454 RESID 251 (S): CA 57.900 57.900 57.669 0.231 RESID 251 (S): CB 66.300 66.300 66.284 0.016 RESID 251 (S): H 8.840 8.840 9.338 -0.498 RESID 252 (E): N 112.900 112.900 118.885 -5.985 RESID 252 (E): HA 3.800 3.800 4.002 -0.202 RESID 252 (E): C 175.100 175.100 175.073 0.027 RESID 252 (E): CA 57.900 57.900 57.882 0.018 RESID 252 (E): CB 27.500 27.500 26.988 0.512 RESID 252 (E): H 8.844 8.844 8.956 -0.112 RESID 253 (V): N 121.850 121.850 119.298 2.552 RESID 253 (V): HA 3.430 3.430 4.231 -0.801 RESID 253 (V): C 177.600 177.600 175.232 2.368 RESID 253 (V): CA 65.300 65.300 61.803 3.498 RESID 253 (V): CB 31.700 31.700 32.405 -0.705 RESID 253 (V): H 9.496 9.496 8.225 1.271 RESID 254 (Q): N 124.200 124.200 126.779 -2.579 RESID 254 (Q): HA 4.500 4.500 4.255 0.245 RESID 254 (Q): C 178.100 178.100 176.967 1.133 RESID 254 (Q): CA 54.800 54.800 56.611 -1.811 RESID 254 (Q): CB 28.900 28.900 29.766 -0.866 RESID 254 (Q): H 8.332 8.332 8.397 -0.065 RESID 255 (G): N 116.625 116.625 111.891 4.734 RESID 255 (G): C 175.200 175.200 175.307 -0.107 RESID 255 (G): CA 46.500 46.500 46.375 0.125 RESID 255 (G): H 9.548 9.548 8.899 0.649 RESID 256 (M): N 127.475 127.475 123.968 3.507 RESID 256 (M): HA 4.440 4.440 4.740 -0.300 RESID 256 (M): C 176.500 176.500 176.981 -0.481 RESID 256 (M): CA 54.500 54.500 54.128 0.372 RESID 256 (M): CB 34.200 34.200 31.265 2.935 RESID 256 (M): H 6.530 6.530 8.032 -1.502 RESID 257 (I): N 114.067 114.067 117.661 -3.594 RESID 257 (I): HA 3.670 3.670 3.958 -0.288 RESID 257 (I): C 178.100 178.100 177.131 0.969 RESID 257 (I): CA 63.700 63.700 63.277 0.423 RESID 257 (I): CB 37.200 37.200 37.821 -0.621 RESID 257 (I): H 7.603 7.603 8.328 -0.725 RESID 258 (Q): N 121.541 121.541 120.152 1.389 RESID 258 (Q): HA 3.640 3.640 3.993 -0.353 RESID 258 (Q): C 177.800 177.800 177.902 -0.102 RESID 258 (Q): CA 59.600 59.600 59.008 0.592 RESID 258 (Q): CB 24.312 24.312 28.305 -3.993 RESID 258 (Q): H 8.412 8.412 8.189 0.223 RESID 259 (L): N 113.497 113.497 117.352 -3.855 RESID 259 (L): HA 3.950 3.950 3.633 0.317 RESID 259 (L): C 178.100 178.100 179.310 -1.210 RESID 259 (L): CA 56.200 56.200 57.237 -1.037 RESID 259 (L): CB 41.859 41.859 40.745 1.114 RESID 259 (L): H 7.100 7.100 7.413 -0.313 RESID 260 (N): N 115.282 115.282 118.123 -2.841 RESID 260 (N): HA 4.620 4.620 4.777 -0.157 RESID 260 (N): C 177.200 177.200 177.420 -0.220 RESID 260 (N): CA 54.300 54.300 55.395 -1.095 RESID 260 (N): CB 37.659 37.659 38.328 -0.668 RESID 260 (N): H 7.084 7.084 7.670 -0.586 RESID 261 (G): N 110.497 110.497 105.545 4.952 RESID 261 (G): C 174.900 174.900 174.202 0.698 RESID 261 (G): CA 45.900 45.900 44.615 1.284 RESID 261 (G): H 8.588 8.588 7.924 0.664 RESID 262 (C): N 116.756 116.756 119.346 -2.590 RESID 262 (C): HA 4.570 4.570 4.435 0.135 RESID 262 (C): C 175.100 175.100 174.785 0.315 RESID 262 (C): CA 58.000 58.000 58.931 -0.931 RESID 262 (C): CB 29.030 29.030 29.309 -0.279 RESID 262 (C): H 7.403 7.403 7.509 -0.106 RESID 263 (Q): N 122.456 122.456 122.052 0.404 RESID 263 (Q): HA 4.450 4.450 4.508 -0.058 RESID 263 (Q): CA 54.900 54.900 54.594 0.306 RESID 263 (Q): CB 27.300 27.300 28.597 -1.297 RESID 263 (Q): H 8.670 8.670 8.460 0.210 RESID 264 (P): HA 4.540 4.540 4.626 -0.086 RESID 264 (P): C 176.000 176.000 176.233 -0.233 RESID 264 (P): CA 63.800 63.800 63.517 0.283 RESID 264 (P): CB 32.200 32.200 32.142 0.058 RESID 265 (M): N 121.911 121.911 120.477 1.434 RESID 265 (M): HA 4.960 4.960 5.061 -0.101 RESID 265 (M): C 173.600 173.600 174.429 -0.829 RESID 265 (M): CA 53.900 53.900 52.890 1.010 RESID 265 (M): CB 36.100 36.100 35.673 0.427 RESID 265 (M): H 9.112 9.112 9.072 0.040 RESID 266 (E): N 125.641 125.641 121.744 3.897 RESID 266 (E): HA 3.850 3.850 4.061 -0.211 RESID 266 (E): C 177.800 177.800 175.453 2.347 RESID 266 (E): CA 55.800 55.800 56.401 -0.601 RESID 266 (E): CB 30.594 30.594 30.007 0.587 RESID 266 (E): H 8.368 8.368 8.606 -0.238 RESID 267 (I): N 117.256 117.256 119.895 -2.639 RESID 267 (I): HA 5.440 5.440 4.755 0.685 RESID 267 (I): C 177.000 177.000 173.699 3.301 RESID 267 (I): CA 59.400 59.400 58.454 0.946 RESID 267 (I): CB 41.577 41.577 41.728 -0.151 RESID 267 (I): H 7.952 7.952 8.615 -0.663 RESID 268 (K): N 121.375 121.375 120.947 0.428 RESID 268 (K): HA 4.670 4.670 4.729 -0.059 RESID 268 (K): C 175.600 175.600 174.949 0.651 RESID 268 (K): CA 55.800 55.800 54.379 1.421 RESID 268 (K): CB 34.000 34.000 36.068 -2.068 RESID 268 (K): H 7.924 7.924 8.262 -0.338 RESID 269 (V): N 126.326 126.326 121.905 4.421 RESID 269 (V): HA 3.940 3.940 4.534 -0.594 RESID 269 (V): C 175.800 175.800 175.388 0.412 RESID 269 (V): CA 65.500 65.500 61.940 3.560 RESID 269 (V): CB 31.800 31.800 31.446 0.354 RESID 269 (V): H 8.903 8.903 8.536 0.367 RESID 270 (L): N 129.100 129.100 127.478 1.622 RESID 270 (L): HA 4.570 4.570 4.200 0.370 RESID 270 (L): C 176.300 176.300 177.561 -1.261 RESID 270 (L): CA 54.800 54.800 56.172 -1.372 RESID 270 (L): CB 43.300 43.300 42.199 1.101 RESID 270 (L): H 8.094 8.094 8.571 -0.477 RESID 271 (G): N 109.811 109.811 103.893 5.918 RESID 271 (G): CA 45.000 45.000 44.400 0.600 RESID 271 (G): H 8.155 8.155 7.724 0.431 RESID 272 (P): HA 4.010 4.010 4.197 -0.187 RESID 272 (P): CA 64.200 64.200 64.394 -0.195 RESID 272 (P): CB 31.512 31.512 31.935 -0.423 RESID 273 (Y): N 110.250 110.250 113.988 -3.738 RESID 273 (Y): HA 5.070 5.070 4.948 0.122 RESID 273 (Y): C 175.700 175.700 175.256 0.444 RESID 273 (Y): CA 56.500 56.500 56.745 -0.245 RESID 273 (Y): CB 39.900 39.900 39.283 0.617 RESID 273 (Y): H 8.286 8.286 8.108 0.178 RESID 274 (T): N 109.652 109.652 114.285 -4.633 RESID 274 (T): HA 5.990 5.990 5.333 0.657 RESID 274 (T): C 175.400 175.400 173.521 1.879 RESID 274 (T): CA 59.500 59.500 60.343 -0.843 RESID 274 (T): CB 73.400 73.400 70.221 3.179 RESID 274 (T): H 7.322 7.322 7.452 -0.130 RESID 275 (F): N 117.511 117.511 124.949 -7.438 RESID 275 (F): HA 5.230 5.230 5.821 -0.591 RESID 275 (F): C 171.600 171.600 172.729 -1.129 RESID 275 (F): CA 56.600 56.600 54.388 2.212 RESID 275 (F): CB 41.400 41.400 42.796 -1.396 RESID 275 (F): H 8.450 8.450 9.547 -1.097 RESID 276 (S): N 116.875 116.875 115.552 1.323 RESID 276 (S): HA 5.750 5.750 5.728 0.022 RESID 276 (S): C 175.000 175.000 173.281 1.719 RESID 276 (S): CA 56.400 56.400 56.773 -0.373 RESID 276 (S): CB 66.700 66.700 65.982 0.718 RESID 276 (S): H 10.234 10.234 9.088 1.146 RESID 277 (I): N 112.382 112.382 116.295 -3.913 RESID 277 (I): HA 4.880 4.880 4.678 0.202 RESID 277 (I): C 174.700 174.700 176.090 -1.390 RESID 277 (I): CA 59.900 59.900 59.194 0.706 RESID 277 (I): CB 39.400 39.400 41.389 -1.989 RESID 277 (I): H 8.372 8.372 8.855 -0.483 RESID 278 (C): N 117.170 117.170 119.103 -1.933 RESID 278 (C): HA 4.870 4.870 4.011 0.859 RESID 278 (C): C 172.700 172.700 174.639 -1.939 RESID 278 (C): CA 56.100 56.100 63.165 -7.065 RESID 278 (C): CB 30.859 30.859 27.850 3.009 RESID 278 (C): H 6.890 6.890 9.223 -2.333 RESID 279 (D): N 117.241 117.241 115.566 1.675 RESID 279 (D): HA 4.680 4.680 4.822 -0.142 RESID 279 (D): C 177.200 177.200 176.430 0.770 RESID 279 (D): CA 55.700 55.700 53.228 2.472 RESID 279 (D): CB 40.000 40.000 41.773 -1.774 RESID 279 (D): H 8.387 8.387 7.782 0.605 RESID 280 (T): N 121.511 121.511 118.745 2.766 RESID 280 (T): HA 3.270 3.270 3.261 0.009 RESID 280 (T): C 176.400 176.400 175.779 0.621 RESID 280 (T): CA 60.300 60.300 65.722 -5.422 RESID 280 (T): CB 68.600 68.600 68.612 -0.012 RESID 280 (T): H 8.845 8.845 8.216 0.629 RESID 281 (S): N 118.311 118.311 117.151 1.160 RESID 281 (S): HA 4.290 4.290 4.132 0.158 RESID 281 (S): C 174.300 174.300 175.244 -0.944 RESID 281 (S): CA 62.900 62.900 61.180 1.720 RESID 281 (S): CB 63.000 63.000 62.629 0.371 RESID 281 (S): H 8.302 8.302 8.396 -0.094 RESID 282 (N): N 116.341 116.341 117.486 -1.145 RESID 282 (N): HA 5.020 5.020 4.542 0.478 RESID 282 (N): C 175.700 175.700 175.402 0.298 RESID 282 (N): CA 52.300 52.300 53.941 -1.641 RESID 282 (N): CB 39.100 39.100 38.428 0.672 RESID 282 (N): H 8.177 8.177 7.507 0.670 RESID 283 (F): N 121.126 121.126 117.897 3.229 RESID 283 (F): HA 4.760 4.760 4.537 0.223 RESID 283 (F): C 174.800 174.800 176.497 -1.697 RESID 283 (F): CA 53.000 53.000 59.063 -6.063 RESID 283 (F): CB 37.747 37.747 39.987 -2.240 RESID 283 (F): H 7.602 7.602 7.533 0.069 RESID 284 (S): N 115.267 115.267 108.254 7.013 RESID 284 (S): HA 4.540 4.540 4.422 0.118 RESID 284 (S): C 172.200 172.200 172.202 -0.002 RESID 284 (S): CA 59.200 59.200 58.540 0.660 RESID 284 (S): CB 63.800 63.800 63.499 0.301 RESID 284 (S): H 8.080 8.080 8.497 -0.417 RESID 285 (D): N 117.352 117.352 120.951 -3.599 RESID 285 (D): HA 4.130 4.130 4.927 -0.797 RESID 285 (D): C 176.100 176.100 174.322 1.778 RESID 285 (D): CA 55.700 55.700 53.428 2.272 RESID 285 (D): CB 40.700 40.700 44.386 -3.686 RESID 285 (D): H 7.902 7.902 7.620 0.282 RESID 286 (Y): N 121.600 121.600 122.381 -0.781 RESID 286 (Y): HA 3.870 3.870 4.759 -0.889 RESID 286 (Y): C 175.100 175.100 175.087 0.013 RESID 286 (Y): CA 61.200 61.200 58.042 3.158 RESID 286 (Y): CB 39.900 39.900 37.823 2.077 RESID 286 (Y): H 9.200 9.200 8.565 0.635 RESID 287 (I): N 126.000 126.000 127.027 -1.027 RESID 287 (I): HA 4.040 4.040 3.747 0.293 RESID 287 (I): C 173.800 173.800 175.550 -1.750 RESID 287 (I): CA 63.100 63.100 63.475 -0.375 RESID 287 (I): CB 40.982 40.982 38.523 2.459 RESID 287 (I): H 7.180 7.180 8.765 -1.585 RESID 288 (R): N 111.075 111.075 112.946 -1.871 RESID 288 (R): HA 4.510 4.510 3.951 0.559 RESID 288 (R): C 173.800 173.800 175.177 -1.377 RESID 288 (R): CA 56.000 56.000 55.064 0.936 RESID 288 (R): CB 31.000 31.000 30.715 0.285 RESID 288 (R): H 6.310 6.310 7.049 -0.739 RESID 289 (G): N 105.011 105.011 109.118 -4.107 RESID 289 (G): C 174.000 174.000 173.764 0.236 RESID 289 (G): CA 44.900 44.900 45.080 -0.180 RESID 289 (G): H 8.540 8.540 8.529 0.011 RESID 290 (G): N 105.652 105.652 109.683 -4.031 RESID 290 (G): C 173.400 173.400 173.215 0.185 RESID 290 (G): CA 44.600 44.600 44.813 -0.213 RESID 290 (G): H 8.172 8.172 8.130 0.042 RESID 291 (I): N 126.175 126.175 125.837 0.338 RESID 291 (I): HA 4.930 4.930 4.971 -0.041 RESID 291 (I): C 175.400 175.400 174.246 1.154 RESID 291 (I): CA 60.500 60.500 60.337 0.163 RESID 291 (I): CB 40.912 40.912 41.255 -0.343 RESID 291 (I): H 9.396 9.396 9.306 0.090 RESID 292 (V): N 127.800 127.800 127.492 0.308 RESID 292 (V): HA 4.960 4.960 4.977 -0.017 RESID 292 (V): C 173.100 173.100 173.837 -0.737 RESID 292 (V): CA 57.800 57.800 58.990 -1.190 RESID 292 (V): CB 34.350 34.350 34.859 -0.510 RESID 292 (V): H 9.432 9.432 9.295 0.137 RESID 293 (S): N 120.970 120.970 125.252 -4.282 RESID 293 (S): HA 5.380 5.380 5.577 -0.197 RESID 293 (S): C 173.300 173.300 173.798 -0.498 RESID 293 (S): CA 56.700 56.700 56.634 0.066 RESID 293 (S): CB 66.000 66.000 65.371 0.630 RESID 293 (S): H 8.620 8.620 9.230 -0.610 RESID 294 (Q): N 122.400 122.400 125.098 -2.698 RESID 294 (Q): HA 4.250 4.250 4.280 -0.030 RESID 294 (Q): C 175.600 175.600 175.502 0.098 RESID 294 (Q): CA 56.200 56.200 55.747 0.453 RESID 294 (Q): CB 30.700 30.700 29.677 1.023 RESID 294 (Q): H 8.400 8.400 9.299 -0.899 RESID 295 (V): N 124.450 124.450 119.930 4.520 RESID 295 (V): HA 4.110 4.110 4.232 -0.122 RESID 295 (V): C 175.500 175.500 174.691 0.809 RESID 295 (V): CA 61.400 61.400 61.942 -0.542 RESID 295 (V): CB 33.600 33.600 32.767 0.833 RESID 295 (V): H 8.584 8.584 9.216 -0.632 RESID 296 (K): N 126.326 126.326 127.506 -1.180 RESID 296 (K): HA 4.350 4.350 4.635 -0.285 RESID 296 (K): C 175.800 175.800 176.392 -0.592 RESID 296 (K): CA 55.700 55.700 55.502 0.198 RESID 296 (K): CB 32.300 32.300 32.339 -0.039 RESID 296 (K): H 8.504 8.504 8.425 0.079 RESID 297 (V): N 123.000 123.000 121.793 1.207 RESID 297 (V): HA 4.280 4.280 4.090 0.190 RESID 297 (V): CA 59.500 59.500 60.689 -1.189 RESID 297 (V): CB 32.600 32.600 31.176 1.424 RESID 297 (V): H 8.033 8.033 7.938 0.095 RESID 298 (P): HA 4.310 4.310 4.356 -0.046 RESID 298 (P): C 176.600 176.600 176.938 -0.338 RESID 298 (P): CA 63.100 63.100 64.545 -1.445 RESID 298 (P): CB 32.100 32.100 31.781 0.319 RESID 299 (K): N 121.600 121.600 120.313 1.287 RESID 299 (K): HA 4.300 4.300 4.420 -0.120 RESID 299 (K): CA 56.300 56.300 54.888 1.412 RESID 299 (K): CB 32.167 32.167 31.393 0.774 RESID 299 (K): H 8.270 8.270 8.065 0.205 RESID 300 (K): N 121.600 121.600 124.273 -2.673 RESID 300 (K): HA 4.300 4.300 4.394 -0.094 RESID 300 (K): C 176.300 176.300 177.023 -0.723 RESID 300 (K): CA 56.200 56.200 56.044 0.156 RESID 300 (K): CB 33.200 33.200 33.272 -0.071 RESID 300 (K): H 8.270 8.270 8.077 0.193 RESID 301 (I): N 122.500 122.500 121.559 0.941 RESID 301 (I): HA 4.930 4.930 4.409 0.521 RESID 301 (I): CA 60.900 60.900 59.657 1.243 RESID 301 (I): CB 41.035 41.035 38.374 2.661 RESID 301 (I): H 8.140 8.140 8.300 -0.160 RESID 302 (S): N 114.296 114.296 118.447 -4.151 RESID 302 (S): HA 4.408 4.408 4.517 -0.109 RESID 302 (S): C 173.000 173.000 173.056 -0.056 RESID 302 (S): CA 58.200 58.200 58.821 -0.621 RESID 302 (S): CB 63.887 63.887 61.197 2.690 RESID 302 (S): H 8.269 8.269 8.460 -0.191 RESID 303 (F): N 123.025 123.025 123.133 -0.108 RESID 303 (F): HA 4.656 4.656 4.670 -0.014 RESID 303 (F): CA 52.700 52.700 57.679 -4.979 RESID 303 (F): CB 39.427 39.427 42.221 -2.794 RESID 303 (F): H 7.998 7.998 7.949 0.049 RESID 304 (K): HA 4.290 4.290 4.525 -0.235 RESID 304 (K): C 176.000 176.000 176.522 -0.522 RESID 304 (K): CA 56.200 56.200 56.018 0.182 RESID 304 (K): CB 33.300 33.300 33.113 0.187 RESID 305 (S): N 117.130 117.130 116.244 0.886 RESID 305 (S): HA 4.410 4.410 4.384 0.026 RESID 305 (S): C 173.900 173.900 175.062 -1.162 RESID 305 (S): CA 58.100 58.100 58.293 -0.193 RESID 305 (S): CB 63.900 63.900 63.679 0.221 RESID 305 (S): H 8.168 8.168 8.434 -0.266 RESID 306 (L): N 125.211 125.211 125.721 -0.510 RESID 306 (L): HA 4.600 4.600 4.353 0.247 RESID 306 (L): CA 53.200 53.200 54.825 -1.625 RESID 306 (L): CB 41.873 41.873 41.889 -0.016 RESID 306 (L): H 8.214 8.214 8.568 -0.354 RESID 307 (P): HA 4.380 4.380 4.294 0.086 RESID 307 (P): C 176.700 176.700 176.730 -0.030 RESID 307 (P): CA 63.200 63.200 63.853 -0.653 RESID 307 (P): CB 32.000 32.000 31.765 0.235 RESID 308 (A): N 123.975 123.975 121.725 2.250 RESID 308 (A): HA 4.260 4.260 4.232 0.028 RESID 308 (A): C 177.900 177.900 176.908 0.992 RESID 308 (A): CA 52.800 52.800 52.774 0.026 RESID 308 (A): CB 19.200 19.200 17.657 1.542 RESID 308 (A): H 8.318 8.318 7.910 0.408 RESID 309 (S): N 114.167 114.167 116.368 -2.201 RESID 309 (S): HA 4.380 4.380 4.705 -0.325 RESID 309 (S): C 174.300 174.300 173.875 0.425 RESID 309 (S): CA 58.200 58.200 57.419 0.781 RESID 309 (S): CB 63.800 63.800 65.276 -1.476 RESID 309 (S): H 8.150 8.150 8.316 -0.166 RESID 310 (L): N 123.985 123.985 124.264 -0.279 RESID 310 (L): HA 4.400 4.400 4.383 0.017 RESID 310 (L): C 176.900 176.900 175.926 0.974 RESID 310 (L): CA 55.300 55.300 55.183 0.117 RESID 310 (L): CB 42.312 42.312 42.262 0.050 RESID 310 (L): H 8.185 8.185 8.422 -0.237 RESID 311 (V): N 120.941 120.941 119.637 1.304 RESID 311 (V): HA 4.130 4.130 4.592 -0.462 RESID 311 (V): C 175.100 175.100 174.886 0.214 RESID 311 (V): CA 62.200 62.200 61.293 0.907 RESID 311 (V): CB 32.900 32.900 34.355 -1.455 RESID 311 (V): H 7.989 7.989 8.416 -0.427 N HA C CA CB H RESID 203 (G): -0.126 ----- -1.374 -1.804 ----- -1.369 RESID 204 (E): 0.584 0.276 -1.106 -1.581 2.303 -0.091 RESID 205 (E): 3.546 0.042 -1.221 -1.230 -0.213 0.157 RESID 206 (M): 1.633 -0.138 0.869 0.771 -0.431 0.201 RESID 207 (V): 1.798 -0.434 1.346 2.212 -0.841 -0.285 RESID 208 (L): -3.000 -0.414 0.790 0.206 1.204 -0.346 RESID 209 (T): -5.261 -0.071 -0.733 -1.889 0.233 -0.240 RESID 210 (D): 1.033 -0.062 0.568 -0.741 0.209 -0.299 RESID 211 (S): 1.580 -0.272 1.335 1.290 -2.375 0.281 RESID 212 (N): 0.121 -0.008 -1.146 0.487 0.592 -0.292 RESID 213 (G): -7.759 ----- -0.475 -0.648 ----- -0.424 RESID 214 (E): -3.004 -0.066 0.709 -0.198 0.886 0.021 RESID 215 (Q): 0.281 -0.219 ----- 1.218 0.964 0.382 RESID 216 (P): ----- -0.070 0.968 -0.519 2.267 ----- RESID 217 (L): -0.130 0.055 0.610 0.346 -0.144 -0.234 RESID 218 (S): -6.827 0.369 -0.296 -0.360 2.380 -0.208 RESID 219 (A): -5.118 0.014 -0.489 0.724 0.484 -0.053 RESID 220 (M): -1.803 0.406 0.080 1.556 1.052 0.064 RESID 221 (V): -1.254 -0.164 -1.035 1.421 2.481 -0.707 RESID 222 (S): -4.668 0.294 -0.527 -2.010 1.407 0.291 RESID 223 (M): 1.555 -0.111 0.008 0.168 -3.777 -0.962 RESID 224 (V): -0.726 0.251 -0.245 1.417 -0.506 -1.820 RESID 225 (T): -2.332 -0.351 -0.573 0.003 0.757 -0.390 RESID 226 (K): -4.928 0.155 -1.113 -2.209 0.101 -0.503 RESID 227 (D): -0.636 -0.353 -1.415 -0.129 -1.574 -0.712 RESID 228 (N): -4.860 0.067 ----- -2.157 -0.555 0.448 RESID 229 (P): ----- -0.575 -0.494 0.777 2.197 ----- RESID 230 (G): -2.815 ----- 0.354 2.113 ----- -0.270 RESID 231 (V): -2.017 -1.272 1.543 3.324 -1.532 -0.640 RESID 232 (V): 5.063 -0.795 0.635 1.306 -4.356 -0.397 RESID 233 (T): 6.706 -0.584 0.187 2.306 -0.788 -0.381 RESID 234 (C): 5.651 0.043 -1.781 1.790 -0.493 0.121 RESID 235 (L): -2.282 -0.034 0.031 0.758 0.200 -0.794 RESID 236 (D): -3.049 1.405 -0.543 -0.916 -1.305 -0.127 RESID 237 (E): -0.631 -0.640 -0.570 1.285 -0.560 -0.540 RESID 238 (A): -2.790 -0.134 -0.618 1.070 1.331 -0.463 RESID 239 (R): -7.682 0.003 1.313 0.603 2.103 -0.538 RESID 240 (H): 2.139 0.271 -0.300 -0.119 0.980 -1.227 RESID 241 (G): 1.203 ----- 0.959 0.782 ----- 0.709 RESID 242 (F): 3.863 -0.457 -1.673 -0.627 0.017 1.835 RESID 243 (E): -2.401 -0.059 0.002 0.293 0.148 0.518 RESID 244 (T): 2.760 -0.276 -0.152 1.383 0.655 0.229 RESID 245 (G): 1.368 ----- 1.000 -0.450 ----- -0.516 RESID 246 (D): 0.908 -0.131 -0.627 2.123 -1.555 0.076 RESID 247 (F): 1.172 -0.161 1.431 -0.457 -0.248 0.488 RESID 248 (V): -6.238 0.489 1.118 -0.803 0.035 -0.268 RESID 249 (S): -2.969 -0.180 -0.901 0.492 -0.233 -0.421 RESID 250 (F): -1.008 0.408 -0.765 -0.092 1.133 -0.090 RESID 251 (S): -3.298 -0.071 -0.454 0.231 0.016 -0.498 RESID 252 (E): -5.985 -0.202 0.027 0.018 0.512 -0.112 RESID 253 (V): 2.552 -0.801 2.368 3.498 -0.705 1.271 RESID 254 (Q): -2.579 0.245 1.133 -1.811 -0.866 -0.065 RESID 255 (G): 4.734 ----- -0.107 0.125 ----- 0.649 RESID 256 (M): 3.507 -0.300 -0.481 0.372 2.935 -1.502 RESID 257 (I): -3.594 -0.288 0.969 0.423 -0.621 -0.725 RESID 258 (Q): 1.389 -0.353 -0.102 0.592 -3.993 0.223 RESID 259 (L): -3.855 0.317 -1.210 -1.037 1.114 -0.313 RESID 260 (N): -2.841 -0.157 -0.220 -1.095 -0.668 -0.586 RESID 261 (G): 4.952 ----- 0.698 1.284 ----- 0.664 RESID 262 (C): -2.590 0.135 0.315 -0.931 -0.279 -0.106 RESID 263 (Q): 0.404 -0.058 ----- 0.306 -1.297 0.210 RESID 264 (P): ----- -0.086 -0.233 0.283 0.058 ----- RESID 265 (M): 1.434 -0.101 -0.829 1.010 0.427 0.040 RESID 266 (E): 3.897 -0.211 2.347 -0.601 0.587 -0.238 RESID 267 (I): -2.639 0.685 3.301 0.946 -0.151 -0.663 RESID 268 (K): 0.428 -0.059 0.651 1.421 -2.068 -0.338 RESID 269 (V): 4.421 -0.594 0.412 3.560 0.354 0.367 RESID 270 (L): 1.622 0.370 -1.261 -1.372 1.101 -0.477 RESID 271 (G): 5.918 ----- ----- 0.600 ----- 0.431 RESID 272 (P): ----- -0.187 ----- -0.195 -0.423 ----- RESID 273 (Y): -3.738 0.122 0.444 -0.245 0.617 0.178 RESID 274 (T): -4.633 0.657 1.879 -0.843 3.179 -0.130 RESID 275 (F): -7.438 -0.591 -1.129 2.212 -1.396 -1.097 RESID 276 (S): 1.323 0.022 1.719 -0.373 0.718 1.146 RESID 277 (I): -3.913 0.202 -1.390 0.706 -1.989 -0.483 RESID 278 (C): -1.933 0.859 -1.939 -7.065 3.009 -2.333 RESID 279 (D): 1.675 -0.142 0.770 2.472 -1.774 0.605 RESID 280 (T): 2.766 0.009 0.621 -5.422 -0.012 0.629 RESID 281 (S): 1.160 0.158 -0.944 1.720 0.371 -0.094 RESID 282 (N): -1.145 0.478 0.298 -1.641 0.672 0.670 RESID 283 (F): 3.229 0.223 -1.697 -6.063 -2.240 0.069 RESID 284 (S): 7.013 0.118 -0.002 0.660 0.301 -0.417 RESID 285 (D): -3.599 -0.797 1.778 2.272 -3.686 0.282 RESID 286 (Y): -0.781 -0.889 0.013 3.158 2.077 0.635 RESID 287 (I): -1.027 0.293 -1.750 -0.375 2.459 -1.585 RESID 288 (R): -1.871 0.559 -1.377 0.936 0.285 -0.739 RESID 289 (G): -4.107 ----- 0.236 -0.180 ----- 0.011 RESID 290 (G): -4.031 ----- 0.185 -0.213 ----- 0.042 RESID 291 (I): 0.338 -0.041 1.154 0.163 -0.343 0.090 RESID 292 (V): 0.308 -0.017 -0.737 -1.190 -0.510 0.137 RESID 293 (S): -4.282 -0.197 -0.498 0.066 0.630 -0.610 RESID 294 (Q): -2.698 -0.030 0.098 0.453 1.023 -0.899 RESID 295 (V): 4.520 -0.122 0.809 -0.542 0.833 -0.632 RESID 296 (K): -1.180 -0.285 -0.592 0.198 -0.039 0.079 RESID 297 (V): 1.207 0.190 ----- -1.189 1.424 0.095 RESID 298 (P): ----- -0.046 -0.338 -1.445 0.319 ----- RESID 299 (K): 1.287 -0.120 ----- 1.412 0.774 0.205 RESID 300 (K): -2.673 -0.094 -0.723 0.156 -0.071 0.193 RESID 301 (I): 0.941 0.521 ----- 1.243 2.661 -0.160 RESID 302 (S): -4.151 -0.109 -0.056 -0.621 2.690 -0.191 RESID 303 (F): -0.108 -0.014 ----- -4.979 -2.794 0.049 RESID 304 (K): ----- -0.235 -0.522 0.182 0.187 ----- RESID 305 (S): 0.886 0.026 -1.162 -0.193 0.221 -0.266 RESID 306 (L): -0.510 0.247 ----- -1.625 -0.016 -0.354 RESID 307 (P): ----- 0.086 -0.030 -0.653 0.235 ----- RESID 308 (A): 2.250 0.028 0.992 0.026 1.542 0.408 RESID 309 (S): -2.201 -0.325 0.425 0.781 -1.476 -0.166 RESID 310 (L): -0.279 0.017 0.974 0.117 0.050 -0.237 RESID 311 (V): 1.304 -0.462 0.214 0.907 -1.455 -0.427 DATA CS_STAT_INFO N RMS: 3.342 ppm Count: 103 Average Difference: 0.632 +/- 3.297 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 120 Average Difference: 0.005 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 100 Average Difference: -0.005 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.685 ppm Count: 110 Average Difference: -0.060 +/- 1.691 ppm DATA CS_STAT_INFO CB RMS: 1.495 ppm Count: 100 Average Difference: -0.088 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 103 Average Difference: 0.165 +/- 0.607 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 121.201 -0.902 RESID 202 (F): HA 4.610 4.610 3.932 0.678 RESID 202 (F): C 176.200 176.200 175.628 0.572 RESID 202 (F): CA 57.800 57.800 60.483 -2.683 RESID 202 (F): CB 39.500 39.500 36.992 2.508 RESID 202 (F): H 8.290 8.290 8.509 -0.219 RESID 203 (G): N 110.325 110.325 105.378 4.947 RESID 203 (G): C 174.300 174.300 175.961 -1.661 RESID 203 (G): CA 45.400 45.400 45.456 -0.056 RESID 203 (G): H 8.264 8.264 7.795 0.469 RESID 204 (E): N 120.500 120.500 120.167 0.333 RESID 204 (E): HA 4.280 4.280 3.984 0.296 RESID 204 (E): C 176.500 176.500 177.471 -0.971 RESID 204 (E): CA 56.600 56.600 58.236 -1.636 RESID 204 (E): CB 30.500 30.500 29.494 1.006 RESID 204 (E): H 8.390 8.390 7.395 0.995 RESID 205 (E): N 121.326 121.326 116.200 5.126 RESID 205 (E): HA 4.230 4.230 4.130 0.100 RESID 205 (E): C 176.300 176.300 176.441 -0.141 RESID 205 (E): CA 56.700 56.700 57.029 -0.329 RESID 205 (E): CB 30.200 30.200 29.213 0.987 RESID 205 (E): H 8.510 8.510 8.206 0.304 RESID 206 (M): N 121.575 121.575 120.273 1.302 RESID 206 (M): HA 4.430 4.430 4.287 0.143 RESID 206 (M): C 175.700 175.700 175.845 -0.145 RESID 206 (M): CA 55.600 55.600 55.327 0.273 RESID 206 (M): CB 33.000 33.000 32.639 0.361 RESID 206 (M): H 8.280 8.280 7.220 1.060 RESID 207 (V): N 122.300 122.300 120.887 1.413 RESID 207 (V): HA 4.090 4.090 4.613 -0.523 RESID 207 (V): C 175.900 175.900 175.672 0.228 RESID 207 (V): CA 62.300 62.300 59.605 2.695 RESID 207 (V): CB 32.800 32.800 34.911 -2.111 RESID 207 (V): H 8.130 8.130 8.088 0.042 RESID 208 (L): N 126.441 126.441 123.291 3.150 RESID 208 (L): HA 4.450 4.450 4.296 0.154 RESID 208 (L): C 177.300 177.300 176.645 0.655 RESID 208 (L): CA 55.000 55.000 55.959 -0.959 RESID 208 (L): CB 42.400 42.400 39.368 3.031 RESID 208 (L): H 8.362 8.362 8.715 -0.353 RESID 209 (T): N 114.752 114.752 116.205 -1.453 RESID 209 (T): HA 4.350 4.350 4.113 0.237 RESID 209 (T): C 174.200 174.200 175.239 -1.039 RESID 209 (T): CA 61.600 61.600 64.802 -3.202 RESID 209 (T): CB 69.925 69.925 69.189 0.736 RESID 209 (T): H 8.087 8.087 8.519 -0.432 RESID 210 (D): N 122.500 122.500 120.090 2.410 RESID 210 (D): HA 4.640 4.640 4.447 0.193 RESID 210 (D): C 176.500 176.500 176.000 0.500 RESID 210 (D): CA 54.300 54.300 55.707 -1.407 RESID 210 (D): CB 41.400 41.400 40.532 0.868 RESID 210 (D): H 8.324 8.324 8.698 -0.374 RESID 211 (S): N 116.300 116.300 116.577 -0.277 RESID 211 (S): HA 4.430 4.430 4.631 -0.201 RESID 211 (S): C 174.700 174.700 173.101 1.599 RESID 211 (S): CA 58.600 58.600 57.288 1.312 RESID 211 (S): CB 63.700 63.700 64.355 -0.655 RESID 211 (S): H 8.295 8.295 8.070 0.225 RESID 212 (N): N 120.626 120.626 123.632 -3.006 RESID 212 (N): HA 4.730 4.730 4.806 -0.076 RESID 212 (N): C 175.800 175.800 176.331 -0.531 RESID 212 (N): CA 53.600 53.600 52.624 0.976 RESID 212 (N): CB 39.000 39.000 39.157 -0.157 RESID 212 (N): H 8.500 8.500 8.579 -0.079 RESID 213 (G): N 108.767 108.767 112.652 -3.885 RESID 213 (G): C 174.100 174.100 174.358 -0.258 RESID 213 (G): CA 45.400 45.400 45.175 0.225 RESID 213 (G): H 8.278 8.278 8.612 -0.334 RESID 214 (E): N 120.375 120.375 120.932 -0.557 RESID 214 (E): HA 4.270 4.270 4.091 0.179 RESID 214 (E): C 176.300 176.300 176.705 -0.405 RESID 214 (E): CA 56.400 56.400 56.390 0.010 RESID 214 (E): CB 30.500 30.500 30.398 0.102 RESID 214 (E): H 8.207 8.207 8.390 -0.183 RESID 215 (Q): N 122.350 122.350 122.092 0.258 RESID 215 (Q): HA 4.590 4.590 4.178 0.412 RESID 215 (Q): CA 53.600 53.600 55.510 -1.910 RESID 215 (Q): CB 28.870 28.870 28.313 0.557 RESID 215 (Q): H 8.410 8.410 8.434 -0.024 RESID 216 (P): HA 4.430 4.430 4.375 0.055 RESID 216 (P): C 176.700 176.700 176.396 0.304 RESID 216 (P): CA 62.800 62.800 62.544 0.256 RESID 216 (P): CB 32.700 32.700 32.317 0.383 RESID 217 (L): N 124.300 124.300 122.558 1.742 RESID 217 (L): HA 4.500 4.500 4.237 0.263 RESID 217 (L): C 176.200 176.200 176.293 -0.093 RESID 217 (L): CA 55.300 55.300 56.455 -1.155 RESID 217 (L): CB 42.980 42.980 41.468 1.512 RESID 217 (L): H 8.570 8.570 8.945 -0.375 RESID 218 (S): N 115.300 115.300 120.997 -5.697 RESID 218 (S): HA 5.790 5.790 5.700 0.090 RESID 218 (S): C 172.900 172.900 172.801 0.099 RESID 218 (S): CA 57.200 57.200 57.212 -0.012 RESID 218 (S): CB 67.300 67.300 66.878 0.422 RESID 218 (S): H 8.260 8.260 8.342 -0.082 RESID 219 (A): N 123.275 123.275 124.669 -1.394 RESID 219 (A): HA 4.780 4.780 4.810 -0.030 RESID 219 (A): C 175.300 175.300 175.451 -0.151 RESID 219 (A): CA 51.200 51.200 50.581 0.619 RESID 219 (A): CB 22.900 22.900 22.024 0.876 RESID 219 (A): H 9.353 9.353 9.278 0.075 RESID 220 (M): N 118.970 118.970 120.485 -1.515 RESID 220 (M): HA 5.080 5.080 4.481 0.599 RESID 220 (M): C 176.300 176.300 176.025 0.275 RESID 220 (M): CA 54.700 54.700 56.376 -1.676 RESID 220 (M): CB 32.900 32.900 33.666 -0.766 RESID 220 (M): H 8.748 8.748 8.525 0.223 RESID 221 (V): N 124.211 124.211 123.693 0.518 RESID 221 (V): HA 3.920 3.920 4.145 -0.225 RESID 221 (V): C 175.100 175.100 175.454 -0.354 RESID 221 (V): CA 64.000 64.000 62.888 1.112 RESID 221 (V): CB 33.500 33.500 31.088 2.412 RESID 221 (V): H 8.114 8.114 8.885 -0.771 RESID 222 (S): N 119.075 119.075 122.831 -3.756 RESID 222 (S): HA 4.720 4.720 4.360 0.360 RESID 222 (S): C 173.600 173.600 173.948 -0.348 RESID 222 (S): CA 58.200 58.200 61.522 -3.322 RESID 222 (S): CB 65.700 65.700 63.949 1.751 RESID 222 (S): H 9.344 9.344 8.953 0.391 RESID 223 (M): N 119.367 119.367 115.426 3.941 RESID 223 (M): HA 4.040 4.040 4.530 -0.490 RESID 223 (M): C 173.100 173.100 173.340 -0.240 RESID 223 (M): CA 55.100 55.100 54.802 0.298 RESID 223 (M): CB 32.700 32.700 35.947 -3.247 RESID 223 (M): H 7.450 7.450 8.025 -0.575 RESID 224 (V): N 121.000 121.000 120.565 0.435 RESID 224 (V): HA 4.650 4.650 4.317 0.333 RESID 224 (V): C 175.600 175.600 175.449 0.151 RESID 224 (V): CA 61.900 61.900 60.896 1.004 RESID 224 (V): CB 34.491 34.491 34.803 -0.312 RESID 224 (V): H 5.910 5.910 7.271 -1.361 RESID 225 (T): N 115.726 115.726 122.925 -7.199 RESID 225 (T): HA 4.250 4.250 4.516 -0.266 RESID 225 (T): C 173.600 173.600 173.752 -0.152 RESID 225 (T): CA 60.900 60.900 61.242 -0.341 RESID 225 (T): CB 70.700 70.700 69.710 0.990 RESID 225 (T): H 8.435 8.435 9.003 -0.568 RESID 226 (K): N 122.675 122.675 128.173 -5.498 RESID 226 (K): HA 4.290 4.290 4.133 0.157 RESID 226 (K): C 174.200 174.200 175.028 -0.828 RESID 226 (K): CA 54.700 54.700 57.350 -2.651 RESID 226 (K): CB 32.100 32.100 31.591 0.509 RESID 226 (K): H 8.286 8.286 8.861 -0.575 RESID 227 (D): N 123.841 123.841 124.033 -0.192 RESID 227 (D): HA 4.400 4.400 4.812 -0.412 RESID 227 (D): C 172.100 172.100 173.470 -1.370 RESID 227 (D): CA 52.800 52.800 52.497 0.303 RESID 227 (D): CB 43.400 43.400 45.303 -1.903 RESID 227 (D): H 8.387 8.387 9.188 -0.800 RESID 228 (N): N 113.926 113.926 117.108 -3.182 RESID 228 (N): HA 5.290 5.290 5.226 0.064 RESID 228 (N): CA 48.600 48.600 51.355 -2.755 RESID 228 (N): CB 39.500 39.500 39.253 0.247 RESID 228 (N): H 8.812 8.812 8.347 0.465 RESID 229 (P): HA 4.680 4.680 4.846 -0.166 RESID 229 (P): C 175.700 175.700 176.692 -0.992 RESID 229 (P): CA 63.500 63.500 62.477 1.023 RESID 229 (P): CB 35.200 35.200 32.516 2.684 RESID 230 (G): N 105.741 105.741 109.310 -3.569 RESID 230 (G): C 173.200 173.200 173.062 0.138 RESID 230 (G): CA 46.500 46.500 44.936 1.564 RESID 230 (G): H 8.480 8.480 8.260 0.220 RESID 231 (V): N 121.525 121.525 125.570 -4.045 RESID 231 (V): HA 4.220 4.220 5.453 -1.233 RESID 231 (V): C 175.800 175.800 174.256 1.544 RESID 231 (V): CA 62.500 62.500 59.372 3.128 RESID 231 (V): CB 33.400 33.400 35.125 -1.725 RESID 231 (V): H 8.178 8.178 7.710 0.468 RESID 232 (V): N 131.550 131.550 125.386 6.164 RESID 232 (V): HA 4.510 4.510 5.176 -0.666 RESID 232 (V): C 174.500 174.500 174.135 0.365 RESID 232 (V): CA 60.600 60.600 59.126 1.474 RESID 232 (V): CB 32.477 32.477 36.379 -3.902 RESID 232 (V): H 9.260 9.260 9.707 -0.447 RESID 233 (T): N 121.082 121.082 114.832 6.250 RESID 233 (T): HA 4.920 4.920 5.609 -0.689 RESID 233 (T): C 174.900 174.900 175.140 -0.240 RESID 233 (T): CA 61.400 61.400 59.544 1.856 RESID 233 (T): CB 70.300 70.300 70.597 -0.297 RESID 233 (T): H 8.702 8.702 9.051 -0.349 RESID 234 (C): N 125.711 125.711 120.102 5.609 RESID 234 (C): HA 5.070 5.070 5.157 -0.087 RESID 234 (C): C 173.700 173.700 175.391 -1.691 RESID 234 (C): CA 59.200 59.200 56.792 2.408 RESID 234 (C): CB 29.900 29.900 30.440 -0.540 RESID 234 (C): H 8.962 8.962 9.279 -0.317 RESID 235 (L): N 122.311 122.311 125.075 -2.764 RESID 235 (L): HA 4.030 4.030 4.290 -0.260 RESID 235 (L): C 177.000 177.000 177.392 -0.392 RESID 235 (L): CA 56.000 56.000 55.795 0.205 RESID 235 (L): CB 43.130 43.130 43.022 0.108 RESID 235 (L): H 8.213 8.213 8.938 -0.725 RESID 236 (D): N 122.000 122.000 126.580 -4.580 RESID 236 (D): HA 4.020 4.020 2.921 1.099 RESID 236 (D): C 175.600 175.600 177.503 -1.903 RESID 236 (D): CA 55.400 55.400 56.666 -1.266 RESID 236 (D): CB 39.300 39.300 39.441 -0.141 RESID 236 (D): H 8.410 8.410 8.611 -0.201 RESID 237 (E): N 114.911 114.911 121.016 -6.105 RESID 237 (E): HA 3.540 3.540 4.008 -0.468 RESID 237 (E): C 175.400 175.400 176.259 -0.859 RESID 237 (E): CA 57.600 57.600 58.329 -0.729 RESID 237 (E): CB 28.300 28.300 29.352 -1.052 RESID 237 (E): H 7.655 7.655 8.507 -0.852 RESID 238 (A): N 121.026 121.026 123.329 -2.303 RESID 238 (A): HA 4.380 4.380 4.203 0.177 RESID 238 (A): C 176.100 176.100 176.686 -0.586 RESID 238 (A): CA 51.900 51.900 51.703 0.197 RESID 238 (A): CB 20.300 20.300 18.491 1.809 RESID 238 (A): H 7.467 7.467 7.439 0.028 RESID 239 (R): N 119.941 119.941 125.109 -5.168 RESID 239 (R): HA 4.000 4.000 3.902 0.098 RESID 239 (R): C 177.500 177.500 176.576 0.924 RESID 239 (R): CA 55.900 55.900 56.159 -0.259 RESID 239 (R): CB 29.600 29.600 28.759 0.841 RESID 239 (R): H 8.135 8.135 8.072 0.063 RESID 240 (H): N 120.575 120.575 122.345 -1.770 RESID 240 (H): HA 4.020 4.020 3.910 0.110 RESID 240 (H): C 175.700 175.700 175.829 -0.129 RESID 240 (H): CA 57.300 57.300 56.474 0.826 RESID 240 (H): CB 29.059 29.059 28.708 0.351 RESID 240 (H): H 7.086 7.086 7.443 -0.357 RESID 241 (G): N 106.882 106.882 107.011 -0.129 RESID 241 (G): C 175.400 175.400 174.961 0.439 RESID 241 (G): CA 45.600 45.600 45.034 0.566 RESID 241 (G): H 8.028 8.028 7.704 0.324 RESID 242 (F): N 123.975 123.975 119.340 4.635 RESID 242 (F): HA 4.670 4.670 4.773 -0.103 RESID 242 (F): C 175.100 175.100 176.216 -1.116 RESID 242 (F): CA 54.200 54.200 54.961 -0.761 RESID 242 (F): CB 39.300 39.300 39.378 -0.078 RESID 242 (F): H 10.751 10.751 8.630 2.121 RESID 243 (E): N 119.167 119.167 121.887 -2.720 RESID 243 (E): HA 4.690 4.690 4.754 -0.064 RESID 243 (E): C 175.800 175.800 175.723 0.077 RESID 243 (E): CA 54.400 54.400 54.245 0.156 RESID 243 (E): CB 33.100 33.100 32.464 0.636 RESID 243 (E): H 8.858 8.858 9.761 -0.903 RESID 244 (T): N 120.197 120.197 116.521 3.676 RESID 244 (T): HA 3.760 3.760 3.865 -0.105 RESID 244 (T): C 175.300 175.300 175.097 0.203 RESID 244 (T): CA 65.700 65.700 64.471 1.229 RESID 244 (T): CB 69.300 69.300 68.422 0.878 RESID 244 (T): H 8.982 8.982 8.477 0.505 RESID 245 (G): N 117.026 117.026 116.772 0.254 RESID 245 (G): C 174.500 174.500 174.310 0.190 RESID 245 (G): CA 44.477 44.477 44.547 -0.070 RESID 245 (G): H 8.582 8.582 9.103 -0.521 RESID 246 (D): N 121.025 121.025 121.636 -0.611 RESID 246 (D): HA 4.510 4.510 4.776 -0.266 RESID 246 (D): C 174.100 174.100 174.824 -0.724 RESID 246 (D): CA 55.300 55.300 54.444 0.856 RESID 246 (D): CB 41.300 41.300 41.948 -0.648 RESID 246 (D): H 7.966 7.966 8.066 -0.100 RESID 247 (F): N 117.867 117.867 117.126 0.741 RESID 247 (F): HA 5.160 5.160 5.212 -0.052 RESID 247 (F): C 176.500 176.500 175.378 1.122 RESID 247 (F): CA 56.300 56.300 57.321 -1.021 RESID 247 (F): CB 41.730 41.730 41.373 0.357 RESID 247 (F): H 8.770 8.770 8.607 0.163 RESID 248 (V): N 110.667 110.667 119.366 -8.699 RESID 248 (V): HA 5.370 5.370 5.111 0.259 RESID 248 (V): C 175.200 175.200 174.078 1.122 RESID 248 (V): CA 58.000 58.000 59.279 -1.279 RESID 248 (V): CB 35.765 35.765 35.865 -0.100 RESID 248 (V): H 8.717 8.717 9.166 -0.450 RESID 249 (S): N 112.426 112.426 114.525 -2.099 RESID 249 (S): HA 4.740 4.740 4.987 -0.247 RESID 249 (S): C 172.500 172.500 173.367 -0.867 RESID 249 (S): CA 56.500 56.500 56.275 0.225 RESID 249 (S): CB 65.700 65.700 65.594 0.106 RESID 249 (S): H 8.447 8.447 8.913 -0.466 RESID 250 (F): N 119.556 119.556 120.510 -0.954 RESID 250 (F): HA 5.740 5.740 5.413 0.327 RESID 250 (F): C 175.400 175.400 176.724 -1.324 RESID 250 (F): CA 57.100 57.100 57.512 -0.412 RESID 250 (F): CB 43.600 43.600 42.183 1.417 RESID 250 (F): H 8.497 8.497 8.417 0.080 RESID 251 (S): N 113.070 113.070 114.849 -1.779 RESID 251 (S): HA 4.790 4.790 4.822 -0.032 RESID 251 (S): C 173.300 173.300 173.744 -0.444 RESID 251 (S): CA 57.900 57.900 57.674 0.226 RESID 251 (S): CB 66.300 66.300 66.083 0.217 RESID 251 (S): H 8.840 8.840 9.114 -0.274 RESID 252 (E): N 112.900 112.900 118.623 -5.723 RESID 252 (E): HA 3.800 3.800 3.966 -0.166 RESID 252 (E): C 175.100 175.100 175.569 -0.469 RESID 252 (E): CA 57.900 57.900 57.887 0.013 RESID 252 (E): CB 27.500 27.500 27.761 -0.261 RESID 252 (E): H 8.844 8.844 8.822 0.022 RESID 253 (V): N 121.850 121.850 120.365 1.485 RESID 253 (V): HA 3.430 3.430 4.091 -0.661 RESID 253 (V): C 177.600 177.600 175.291 2.309 RESID 253 (V): CA 65.300 65.300 63.892 1.408 RESID 253 (V): CB 31.700 31.700 31.744 -0.043 RESID 253 (V): H 9.496 9.496 9.019 0.477 RESID 254 (Q): N 124.200 124.200 127.710 -3.510 RESID 254 (Q): HA 4.500 4.500 4.406 0.094 RESID 254 (Q): C 178.100 178.100 176.989 1.111 RESID 254 (Q): CA 54.800 54.800 55.885 -1.085 RESID 254 (Q): CB 28.900 28.900 29.821 -0.921 RESID 254 (Q): H 8.332 8.332 8.949 -0.617 RESID 255 (G): N 116.625 116.625 111.798 4.827 RESID 255 (G): C 175.200 175.200 174.643 0.557 RESID 255 (G): CA 46.500 46.500 46.319 0.181 RESID 255 (G): H 9.548 9.548 8.827 0.721 RESID 256 (M): N 127.475 127.475 124.210 3.265 RESID 256 (M): HA 4.440 4.440 4.621 -0.181 RESID 256 (M): C 176.500 176.500 177.047 -0.547 RESID 256 (M): CA 54.500 54.500 53.962 0.538 RESID 256 (M): CB 34.200 34.200 31.049 3.151 RESID 256 (M): H 6.530 6.530 8.173 -1.643 RESID 257 (I): N 114.067 114.067 119.637 -5.570 RESID 257 (I): HA 3.670 3.670 4.269 -0.599 RESID 257 (I): C 178.100 178.100 177.034 1.066 RESID 257 (I): CA 63.700 63.700 63.081 0.619 RESID 257 (I): CB 37.200 37.200 37.782 -0.582 RESID 257 (I): H 7.603 7.603 8.438 -0.835 RESID 258 (Q): N 121.541 121.541 119.908 1.633 RESID 258 (Q): HA 3.640 3.640 3.971 -0.331 RESID 258 (Q): C 177.800 177.800 178.232 -0.432 RESID 258 (Q): CA 59.600 59.600 59.127 0.473 RESID 258 (Q): CB 24.312 24.312 27.977 -3.665 RESID 258 (Q): H 8.412 8.412 7.852 0.560 RESID 259 (L): N 113.497 113.497 118.242 -4.745 RESID 259 (L): HA 3.950 3.950 3.524 0.426 RESID 259 (L): C 178.100 178.100 179.143 -1.043 RESID 259 (L): CA 56.200 56.200 57.774 -1.574 RESID 259 (L): CB 41.859 41.859 40.619 1.240 RESID 259 (L): H 7.100 7.100 7.343 -0.243 RESID 260 (N): N 115.282 115.282 117.203 -1.921 RESID 260 (N): HA 4.620 4.620 4.723 -0.103 RESID 260 (N): C 177.200 177.200 177.339 -0.139 RESID 260 (N): CA 54.300 54.300 55.256 -0.956 RESID 260 (N): CB 37.659 37.659 38.242 -0.583 RESID 260 (N): H 7.084 7.084 7.574 -0.490 RESID 261 (G): N 110.497 110.497 105.789 4.708 RESID 261 (G): C 174.900 174.900 174.557 0.343 RESID 261 (G): CA 45.900 45.900 44.735 1.165 RESID 261 (G): H 8.588 8.588 7.981 0.607 RESID 262 (C): N 116.756 116.756 120.055 -3.299 RESID 262 (C): HA 4.570 4.570 4.601 -0.031 RESID 262 (C): C 175.100 175.100 174.958 0.142 RESID 262 (C): CA 58.000 58.000 58.778 -0.778 RESID 262 (C): CB 29.030 29.030 29.764 -0.734 RESID 262 (C): H 7.403 7.403 7.648 -0.245 RESID 263 (Q): N 122.456 122.456 124.937 -2.481 RESID 263 (Q): HA 4.450 4.450 4.391 0.059 RESID 263 (Q): CA 54.900 54.900 55.006 -0.106 RESID 263 (Q): CB 27.300 27.300 27.682 -0.382 RESID 263 (Q): H 8.670 8.670 8.478 0.192 RESID 264 (P): HA 4.540 4.540 4.491 0.049 RESID 264 (P): C 176.000 176.000 176.240 -0.240 RESID 264 (P): CA 63.800 63.800 63.335 0.465 RESID 264 (P): CB 32.200 32.200 32.186 0.014 RESID 265 (M): N 121.911 121.911 120.579 1.332 RESID 265 (M): HA 4.960 4.960 5.177 -0.217 RESID 265 (M): C 173.600 173.600 174.706 -1.106 RESID 265 (M): CA 53.900 53.900 54.059 -0.159 RESID 265 (M): CB 36.100 36.100 36.968 -0.868 RESID 265 (M): H 9.112 9.112 9.175 -0.063 RESID 266 (E): N 125.641 125.641 122.210 3.431 RESID 266 (E): HA 3.850 3.850 4.059 -0.209 RESID 266 (E): C 177.800 177.800 175.951 1.849 RESID 266 (E): CA 55.800 55.800 56.151 -0.352 RESID 266 (E): CB 30.594 30.594 29.858 0.737 RESID 266 (E): H 8.368 8.368 8.574 -0.206 RESID 267 (I): N 117.256 117.256 120.229 -2.973 RESID 267 (I): HA 5.440 5.440 4.837 0.603 RESID 267 (I): C 177.000 177.000 173.914 3.086 RESID 267 (I): CA 59.400 59.400 58.309 1.091 RESID 267 (I): CB 41.577 41.577 41.990 -0.413 RESID 267 (I): H 7.952 7.952 8.729 -0.777 RESID 268 (K): N 121.375 121.375 122.174 -0.799 RESID 268 (K): HA 4.670 4.670 4.726 -0.056 RESID 268 (K): C 175.600 175.600 174.989 0.611 RESID 268 (K): CA 55.800 55.800 53.429 2.371 RESID 268 (K): CB 34.000 34.000 35.803 -1.803 RESID 268 (K): H 7.924 7.924 8.602 -0.678 RESID 269 (V): N 126.326 126.326 122.009 4.317 RESID 269 (V): HA 3.940 3.940 4.421 -0.481 RESID 269 (V): C 175.800 175.800 175.550 0.250 RESID 269 (V): CA 65.500 65.500 62.543 2.957 RESID 269 (V): CB 31.800 31.800 31.356 0.444 RESID 269 (V): H 8.903 8.903 8.769 0.134 RESID 270 (L): N 129.100 129.100 127.167 1.933 RESID 270 (L): HA 4.570 4.570 4.768 -0.198 RESID 270 (L): C 176.300 176.300 176.987 -0.687 RESID 270 (L): CA 54.800 54.800 54.815 -0.015 RESID 270 (L): CB 43.300 43.300 42.591 0.709 RESID 270 (L): H 8.094 8.094 9.114 -1.020 RESID 271 (G): N 109.811 109.811 105.945 3.866 RESID 271 (G): CA 45.000 45.000 44.941 0.059 RESID 271 (G): H 8.155 8.155 7.812 0.343 RESID 272 (P): HA 4.010 4.010 4.276 -0.266 RESID 272 (P): CA 64.200 64.200 64.333 -0.133 RESID 272 (P): CB 31.512 31.512 32.044 -0.532 RESID 273 (Y): N 110.250 110.250 114.380 -4.130 RESID 273 (Y): HA 5.070 5.070 5.154 -0.084 RESID 273 (Y): C 175.700 175.700 174.940 0.760 RESID 273 (Y): CA 56.500 56.500 56.502 -0.002 RESID 273 (Y): CB 39.900 39.900 39.225 0.675 RESID 273 (Y): H 8.286 8.286 8.059 0.227 RESID 274 (T): N 109.652 109.652 117.125 -7.473 RESID 274 (T): HA 5.990 5.990 5.353 0.637 RESID 274 (T): C 175.400 175.400 172.992 2.408 RESID 274 (T): CA 59.500 59.500 61.432 -1.932 RESID 274 (T): CB 73.400 73.400 70.314 3.086 RESID 274 (T): H 7.322 7.322 7.460 -0.138 RESID 275 (F): N 117.511 117.511 125.991 -8.480 RESID 275 (F): HA 5.230 5.230 5.592 -0.362 RESID 275 (F): C 171.600 171.600 172.530 -0.930 RESID 275 (F): CA 56.600 56.600 54.771 1.829 RESID 275 (F): CB 41.400 41.400 42.648 -1.248 RESID 275 (F): H 8.450 8.450 9.721 -1.271 RESID 276 (S): N 116.875 116.875 114.978 1.897 RESID 276 (S): HA 5.750 5.750 5.559 0.191 RESID 276 (S): C 175.000 175.000 172.867 2.133 RESID 276 (S): CA 56.400 56.400 56.689 -0.289 RESID 276 (S): CB 66.700 66.700 66.715 -0.015 RESID 276 (S): H 10.234 10.234 8.927 1.307 RESID 277 (I): N 112.382 112.382 116.582 -4.200 RESID 277 (I): HA 4.880 4.880 4.674 0.206 RESID 277 (I): C 174.700 174.700 176.527 -1.827 RESID 277 (I): CA 59.900 59.900 58.382 1.518 RESID 277 (I): CB 39.400 39.400 40.331 -0.931 RESID 277 (I): H 8.372 8.372 8.866 -0.494 RESID 278 (C): N 117.170 117.170 119.799 -2.629 RESID 278 (C): HA 4.870 4.870 3.994 0.876 RESID 278 (C): C 172.700 172.700 174.186 -1.486 RESID 278 (C): CA 56.100 56.100 62.147 -6.047 RESID 278 (C): CB 30.859 30.859 27.409 3.450 RESID 278 (C): H 6.890 6.890 8.953 -2.063 RESID 279 (D): N 117.241 117.241 118.100 -0.859 RESID 279 (D): HA 4.680 4.680 4.843 -0.163 RESID 279 (D): C 177.200 177.200 176.854 0.346 RESID 279 (D): CA 55.700 55.700 52.907 2.793 RESID 279 (D): CB 40.000 40.000 43.513 -3.513 RESID 279 (D): H 8.387 8.387 7.473 0.914 RESID 280 (T): N 121.511 121.511 118.947 2.564 RESID 280 (T): HA 3.270 3.270 3.544 -0.274 RESID 280 (T): C 176.400 176.400 176.342 0.058 RESID 280 (T): CA 60.300 60.300 65.537 -5.237 RESID 280 (T): CB 68.600 68.600 68.601 -0.001 RESID 280 (T): H 8.845 8.845 8.411 0.434 RESID 281 (S): N 118.311 118.311 117.980 0.331 RESID 281 (S): HA 4.290 4.290 4.183 0.107 RESID 281 (S): C 174.300 174.300 174.916 -0.616 RESID 281 (S): CA 62.900 62.900 61.326 1.574 RESID 281 (S): CB 63.000 63.000 62.805 0.195 RESID 281 (S): H 8.302 8.302 9.022 -0.720 RESID 282 (N): N 116.341 116.341 116.795 -0.454 RESID 282 (N): HA 5.020 5.020 4.629 0.391 RESID 282 (N): C 175.700 175.700 175.701 -0.001 RESID 282 (N): CA 52.300 52.300 54.035 -1.735 RESID 282 (N): CB 39.100 39.100 38.714 0.386 RESID 282 (N): H 8.177 8.177 7.761 0.416 RESID 283 (F): N 121.126 121.126 119.807 1.319 RESID 283 (F): HA 4.760 4.760 4.462 0.298 RESID 283 (F): C 174.800 174.800 175.977 -1.177 RESID 283 (F): CA 53.000 53.000 59.494 -6.494 RESID 283 (F): CB 37.747 37.747 39.965 -2.218 RESID 283 (F): H 7.602 7.602 7.660 -0.058 RESID 284 (S): N 115.267 115.267 110.785 4.482 RESID 284 (S): HA 4.540 4.540 4.508 0.032 RESID 284 (S): C 172.200 172.200 172.346 -0.146 RESID 284 (S): CA 59.200 59.200 57.789 1.411 RESID 284 (S): CB 63.800 63.800 63.991 -0.191 RESID 284 (S): H 8.080 8.080 8.067 0.013 RESID 285 (D): N 117.352 117.352 122.350 -4.998 RESID 285 (D): HA 4.130 4.130 4.850 -0.720 RESID 285 (D): C 176.100 176.100 174.997 1.103 RESID 285 (D): CA 55.700 55.700 52.971 2.729 RESID 285 (D): CB 40.700 40.700 41.570 -0.870 RESID 285 (D): H 7.902 7.902 8.524 -0.622 RESID 286 (Y): N 121.600 121.600 126.102 -4.502 RESID 286 (Y): HA 3.870 3.870 4.390 -0.520 RESID 286 (Y): C 175.100 175.100 174.320 0.780 RESID 286 (Y): CA 61.200 61.200 59.335 1.865 RESID 286 (Y): CB 39.900 39.900 39.011 0.889 RESID 286 (Y): H 9.200 9.200 8.428 0.772 RESID 287 (I): N 126.000 126.000 126.999 -0.999 RESID 287 (I): HA 4.040 4.040 3.914 0.126 RESID 287 (I): C 173.800 173.800 174.574 -0.774 RESID 287 (I): CA 63.100 63.100 61.312 1.788 RESID 287 (I): CB 40.982 40.982 39.951 1.031 RESID 287 (I): H 7.180 7.180 8.154 -0.974 RESID 288 (R): N 111.075 111.075 116.875 -5.800 RESID 288 (R): HA 4.510 4.510 4.437 0.073 RESID 288 (R): C 173.800 173.800 175.418 -1.618 RESID 288 (R): CA 56.000 56.000 54.131 1.869 RESID 288 (R): CB 31.000 31.000 33.648 -2.648 RESID 288 (R): H 6.310 6.310 7.300 -0.990 RESID 289 (G): N 105.011 105.011 107.057 -2.046 RESID 289 (G): C 174.000 174.000 173.427 0.573 RESID 289 (G): CA 44.900 44.900 44.867 0.033 RESID 289 (G): H 8.540 8.540 8.654 -0.114 RESID 290 (G): N 105.652 105.652 108.755 -3.103 RESID 290 (G): C 173.400 173.400 173.158 0.242 RESID 290 (G): CA 44.600 44.600 44.810 -0.210 RESID 290 (G): H 8.172 8.172 8.041 0.131 RESID 291 (I): N 126.175 126.175 125.354 0.821 RESID 291 (I): HA 4.930 4.930 4.747 0.183 RESID 291 (I): C 175.400 175.400 173.849 1.551 RESID 291 (I): CA 60.500 60.500 60.334 0.166 RESID 291 (I): CB 40.912 40.912 41.666 -0.754 RESID 291 (I): H 9.396 9.396 9.265 0.131 RESID 292 (V): N 127.800 127.800 126.832 0.968 RESID 292 (V): HA 4.960 4.960 4.875 0.085 RESID 292 (V): C 173.100 173.100 173.754 -0.654 RESID 292 (V): CA 57.800 57.800 59.422 -1.622 RESID 292 (V): CB 34.350 34.350 35.465 -1.115 RESID 292 (V): H 9.432 9.432 9.242 0.190 RESID 293 (S): N 120.970 120.970 123.715 -2.745 RESID 293 (S): HA 5.380 5.380 5.345 0.035 RESID 293 (S): C 173.300 173.300 172.752 0.548 RESID 293 (S): CA 56.700 56.700 57.110 -0.410 RESID 293 (S): CB 66.000 66.000 66.460 -0.460 RESID 293 (S): H 8.620 8.620 9.295 -0.675 RESID 294 (Q): N 122.400 122.400 123.728 -1.328 RESID 294 (Q): HA 4.250 4.250 4.388 -0.138 RESID 294 (Q): C 175.600 175.600 175.247 0.353 RESID 294 (Q): CA 56.200 56.200 55.194 1.006 RESID 294 (Q): CB 30.700 30.700 29.710 0.990 RESID 294 (Q): H 8.400 8.400 9.042 -0.642 RESID 295 (V): N 124.450 124.450 124.477 -0.027 RESID 295 (V): HA 4.110 4.110 4.286 -0.176 RESID 295 (V): C 175.500 175.500 174.821 0.679 RESID 295 (V): CA 61.400 61.400 61.163 0.238 RESID 295 (V): CB 33.600 33.600 34.607 -1.007 RESID 295 (V): H 8.584 8.584 9.386 -0.802 RESID 296 (K): N 126.326 126.326 128.463 -2.137 RESID 296 (K): HA 4.350 4.350 4.350 -0.000 RESID 296 (K): C 175.800 175.800 176.084 -0.284 RESID 296 (K): CA 55.700 55.700 56.041 -0.341 RESID 296 (K): CB 32.300 32.300 31.598 0.702 RESID 296 (K): H 8.504 8.504 8.407 0.097 RESID 297 (V): N 123.000 123.000 121.867 1.133 RESID 297 (V): HA 4.280 4.280 4.354 -0.074 RESID 297 (V): CA 59.500 59.500 60.191 -0.691 RESID 297 (V): CB 32.600 32.600 30.756 1.844 RESID 297 (V): H 8.033 8.033 7.681 0.352 RESID 298 (P): HA 4.310 4.310 4.207 0.103 RESID 298 (P): C 176.600 176.600 176.143 0.457 RESID 298 (P): CA 63.100 63.100 64.749 -1.649 RESID 298 (P): CB 32.100 32.100 31.691 0.409 RESID 299 (K): N 121.600 121.600 119.100 2.500 RESID 299 (K): HA 4.300 4.300 4.276 0.024 RESID 299 (K): CA 56.300 56.300 55.678 0.622 RESID 299 (K): CB 32.167 32.167 31.844 0.323 RESID 299 (K): H 8.270 8.270 7.967 0.303 RESID 300 (K): N 121.600 121.600 122.260 -0.660 RESID 300 (K): HA 4.300 4.300 4.696 -0.396 RESID 300 (K): C 176.300 176.300 175.420 0.880 RESID 300 (K): CA 56.200 56.200 55.394 0.806 RESID 300 (K): CB 33.200 33.200 34.264 -1.064 RESID 300 (K): H 8.270 8.270 7.929 0.341 RESID 301 (I): N 122.500 122.500 124.105 -1.605 RESID 301 (I): HA 4.930 4.930 4.413 0.517 RESID 301 (I): CA 60.900 60.900 60.218 0.682 RESID 301 (I): CB 41.035 41.035 37.843 3.192 RESID 301 (I): H 8.140 8.140 8.624 -0.484 RESID 302 (S): N 114.296 114.296 124.086 -9.790 RESID 302 (S): HA 4.408 4.408 4.629 -0.221 RESID 302 (S): C 173.000 173.000 174.153 -1.153 RESID 302 (S): CA 58.200 58.200 58.095 0.105 RESID 302 (S): CB 63.887 63.887 64.141 -0.254 RESID 302 (S): H 8.269 8.269 8.616 -0.347 RESID 303 (F): N 123.025 123.025 122.204 0.821 RESID 303 (F): HA 4.656 4.656 4.776 -0.120 RESID 303 (F): CA 52.700 52.700 56.631 -3.931 RESID 303 (F): CB 39.427 39.427 40.549 -1.122 RESID 303 (F): H 7.998 7.998 7.845 0.153 RESID 304 (K): HA 4.290 4.290 4.327 -0.037 RESID 304 (K): C 176.000 176.000 176.004 -0.004 RESID 304 (K): CA 56.200 56.200 56.314 -0.114 RESID 304 (K): CB 33.300 33.300 32.310 0.990 RESID 305 (S): N 117.130 117.130 120.306 -3.176 RESID 305 (S): HA 4.410 4.410 4.638 -0.228 RESID 305 (S): C 173.900 173.900 174.242 -0.342 RESID 305 (S): CA 58.100 58.100 57.805 0.295 RESID 305 (S): CB 63.900 63.900 63.725 0.175 RESID 305 (S): H 8.168 8.168 8.373 -0.205 RESID 306 (L): N 125.211 125.211 126.793 -1.582 RESID 306 (L): HA 4.600 4.600 4.319 0.281 RESID 306 (L): CA 53.200 53.200 54.403 -1.203 RESID 306 (L): CB 41.873 41.873 41.459 0.415 RESID 306 (L): H 8.214 8.214 8.803 -0.589 RESID 307 (P): HA 4.380 4.380 4.281 0.099 RESID 307 (P): C 176.700 176.700 177.217 -0.517 RESID 307 (P): CA 63.200 63.200 65.006 -1.806 RESID 307 (P): CB 32.000 32.000 31.937 0.063 RESID 308 (A): N 123.975 123.975 122.277 1.698 RESID 308 (A): HA 4.260 4.260 4.498 -0.238 RESID 308 (A): C 177.900 177.900 176.602 1.298 RESID 308 (A): CA 52.800 52.800 51.034 1.766 RESID 308 (A): CB 19.200 19.200 18.783 0.417 RESID 308 (A): H 8.318 8.318 7.819 0.499 RESID 309 (S): N 114.167 114.167 116.369 -2.202 RESID 309 (S): HA 4.380 4.380 4.420 -0.040 RESID 309 (S): C 174.300 174.300 174.139 0.161 RESID 309 (S): CA 58.200 58.200 58.551 -0.351 RESID 309 (S): CB 63.800 63.800 63.885 -0.085 RESID 309 (S): H 8.150 8.150 7.934 0.216 RESID 310 (L): N 123.985 123.985 124.696 -0.711 RESID 310 (L): HA 4.400 4.400 4.582 -0.182 RESID 310 (L): C 176.900 176.900 176.276 0.624 RESID 310 (L): CA 55.300 55.300 54.052 1.248 RESID 310 (L): CB 42.312 42.312 43.163 -0.851 RESID 310 (L): H 8.185 8.185 8.325 -0.140 RESID 311 (V): N 120.941 120.941 125.915 -4.974 RESID 311 (V): HA 4.130 4.130 4.172 -0.042 RESID 311 (V): C 175.100 175.100 175.445 -0.345 RESID 311 (V): CA 62.200 62.200 62.015 0.185 RESID 311 (V): CB 32.900 32.900 32.552 0.348 RESID 311 (V): H 7.989 7.989 8.411 -0.422 N HA C CA CB H RESID 203 (G): 4.947 ----- -1.661 -0.056 ----- 0.469 RESID 204 (E): 0.333 0.296 -0.971 -1.636 1.006 0.995 RESID 205 (E): 5.126 0.100 -0.141 -0.329 0.987 0.304 RESID 206 (M): 1.302 0.143 -0.145 0.273 0.361 1.060 RESID 207 (V): 1.413 -0.523 0.228 2.695 -2.111 0.042 RESID 208 (L): 3.150 0.154 0.655 -0.959 3.031 -0.353 RESID 209 (T): -1.453 0.237 -1.039 -3.202 0.736 -0.432 RESID 210 (D): 2.410 0.193 0.500 -1.407 0.868 -0.374 RESID 211 (S): -0.277 -0.201 1.599 1.312 -0.655 0.225 RESID 212 (N): -3.006 -0.076 -0.531 0.976 -0.157 -0.079 RESID 213 (G): -3.885 ----- -0.258 0.225 ----- -0.334 RESID 214 (E): -0.557 0.179 -0.405 0.010 0.102 -0.183 RESID 215 (Q): 0.258 0.412 ----- -1.910 0.557 -0.024 RESID 216 (P): ----- 0.055 0.304 0.256 0.383 ----- RESID 217 (L): 1.742 0.263 -0.093 -1.155 1.512 -0.375 RESID 218 (S): -5.697 0.090 0.099 -0.012 0.422 -0.082 RESID 219 (A): -1.394 -0.030 -0.151 0.619 0.876 0.075 RESID 220 (M): -1.515 0.599 0.275 -1.676 -0.766 0.223 RESID 221 (V): 0.518 -0.225 -0.354 1.112 2.412 -0.771 RESID 222 (S): -3.756 0.360 -0.348 -3.322 1.751 0.391 RESID 223 (M): 3.941 -0.490 -0.240 0.298 -3.247 -0.575 RESID 224 (V): 0.435 0.333 0.151 1.004 -0.312 -1.361 RESID 225 (T): -7.199 -0.266 -0.152 -0.341 0.990 -0.568 RESID 226 (K): -5.498 0.157 -0.828 -2.651 0.509 -0.575 RESID 227 (D): -0.192 -0.412 -1.370 0.303 -1.903 -0.800 RESID 228 (N): -3.182 0.064 ----- -2.755 0.247 0.465 RESID 229 (P): ----- -0.166 -0.992 1.023 2.684 ----- RESID 230 (G): -3.569 ----- 0.138 1.564 ----- 0.220 RESID 231 (V): -4.045 -1.233 1.544 3.128 -1.725 0.468 RESID 232 (V): 6.164 -0.666 0.365 1.474 -3.902 -0.447 RESID 233 (T): 6.250 -0.689 -0.240 1.856 -0.297 -0.349 RESID 234 (C): 5.609 -0.087 -1.691 2.408 -0.540 -0.317 RESID 235 (L): -2.764 -0.260 -0.392 0.205 0.108 -0.725 RESID 236 (D): -4.580 1.099 -1.903 -1.266 -0.141 -0.201 RESID 237 (E): -6.105 -0.468 -0.859 -0.729 -1.052 -0.852 RESID 238 (A): -2.303 0.177 -0.586 0.197 1.809 0.028 RESID 239 (R): -5.168 0.098 0.924 -0.259 0.841 0.063 RESID 240 (H): -1.770 0.110 -0.129 0.826 0.351 -0.357 RESID 241 (G): -0.129 ----- 0.439 0.566 ----- 0.324 RESID 242 (F): 4.635 -0.103 -1.116 -0.761 -0.078 2.121 RESID 243 (E): -2.720 -0.064 0.077 0.156 0.636 -0.903 RESID 244 (T): 3.676 -0.105 0.203 1.229 0.878 0.505 RESID 245 (G): 0.254 ----- 0.190 -0.070 ----- -0.521 RESID 246 (D): -0.611 -0.266 -0.724 0.856 -0.648 -0.100 RESID 247 (F): 0.741 -0.052 1.122 -1.021 0.357 0.163 RESID 248 (V): -8.699 0.259 1.122 -1.279 -0.100 -0.450 RESID 249 (S): -2.099 -0.247 -0.867 0.225 0.106 -0.466 RESID 250 (F): -0.954 0.327 -1.324 -0.412 1.417 0.080 RESID 251 (S): -1.779 -0.032 -0.444 0.226 0.217 -0.274 RESID 252 (E): -5.723 -0.166 -0.469 0.013 -0.261 0.022 RESID 253 (V): 1.485 -0.661 2.309 1.408 -0.043 0.477 RESID 254 (Q): -3.510 0.094 1.111 -1.085 -0.921 -0.617 RESID 255 (G): 4.827 ----- 0.557 0.181 ----- 0.721 RESID 256 (M): 3.265 -0.181 -0.547 0.538 3.151 -1.643 RESID 257 (I): -5.570 -0.599 1.066 0.619 -0.582 -0.835 RESID 258 (Q): 1.633 -0.331 -0.432 0.473 -3.665 0.560 RESID 259 (L): -4.745 0.426 -1.043 -1.574 1.240 -0.243 RESID 260 (N): -1.921 -0.103 -0.139 -0.956 -0.583 -0.490 RESID 261 (G): 4.708 ----- 0.343 1.165 ----- 0.607 RESID 262 (C): -3.299 -0.031 0.142 -0.778 -0.734 -0.245 RESID 263 (Q): -2.481 0.059 ----- -0.106 -0.382 0.192 RESID 264 (P): ----- 0.049 -0.240 0.465 0.014 ----- RESID 265 (M): 1.332 -0.217 -1.106 -0.159 -0.868 -0.063 RESID 266 (E): 3.431 -0.209 1.849 -0.352 0.737 -0.206 RESID 267 (I): -2.973 0.603 3.086 1.091 -0.413 -0.777 RESID 268 (K): -0.799 -0.056 0.611 2.371 -1.803 -0.678 RESID 269 (V): 4.317 -0.481 0.250 2.957 0.444 0.134 RESID 270 (L): 1.933 -0.198 -0.687 -0.015 0.709 -1.020 RESID 271 (G): 3.866 ----- ----- 0.059 ----- 0.343 RESID 272 (P): ----- -0.266 ----- -0.133 -0.532 ----- RESID 273 (Y): -4.130 -0.084 0.760 -0.002 0.675 0.227 RESID 274 (T): -7.473 0.637 2.408 -1.932 3.086 -0.138 RESID 275 (F): -8.480 -0.362 -0.930 1.829 -1.248 -1.271 RESID 276 (S): 1.897 0.191 2.133 -0.289 -0.015 1.307 RESID 277 (I): -4.200 0.206 -1.827 1.518 -0.931 -0.494 RESID 278 (C): -2.629 0.876 -1.486 -6.047 3.450 -2.063 RESID 279 (D): -0.859 -0.163 0.346 2.793 -3.513 0.914 RESID 280 (T): 2.564 -0.274 0.058 -5.237 -0.001 0.434 RESID 281 (S): 0.331 0.107 -0.616 1.574 0.195 -0.720 RESID 282 (N): -0.454 0.391 -0.001 -1.735 0.386 0.416 RESID 283 (F): 1.319 0.298 -1.177 -6.494 -2.218 -0.058 RESID 284 (S): 4.482 0.032 -0.146 1.411 -0.191 0.013 RESID 285 (D): -4.998 -0.720 1.103 2.729 -0.870 -0.622 RESID 286 (Y): -4.502 -0.520 0.780 1.865 0.889 0.772 RESID 287 (I): -0.999 0.126 -0.774 1.788 1.031 -0.974 RESID 288 (R): -5.800 0.073 -1.618 1.869 -2.648 -0.990 RESID 289 (G): -2.046 ----- 0.573 0.033 ----- -0.114 RESID 290 (G): -3.103 ----- 0.242 -0.210 ----- 0.131 RESID 291 (I): 0.821 0.183 1.551 0.166 -0.754 0.131 RESID 292 (V): 0.968 0.085 -0.654 -1.622 -1.115 0.190 RESID 293 (S): -2.745 0.035 0.548 -0.410 -0.460 -0.675 RESID 294 (Q): -1.328 -0.138 0.353 1.006 0.990 -0.642 RESID 295 (V): -0.027 -0.176 0.679 0.238 -1.007 -0.802 RESID 296 (K): -2.137 -0.000 -0.284 -0.341 0.702 0.097 RESID 297 (V): 1.133 -0.074 ----- -0.691 1.844 0.352 RESID 298 (P): ----- 0.103 0.457 -1.649 0.409 ----- RESID 299 (K): 2.500 0.024 ----- 0.622 0.323 0.303 RESID 300 (K): -0.660 -0.396 0.880 0.806 -1.064 0.341 RESID 301 (I): -1.605 0.517 ----- 0.682 3.192 -0.484 RESID 302 (S): -9.790 -0.221 -1.153 0.105 -0.254 -0.347 RESID 303 (F): 0.821 -0.120 ----- -3.931 -1.122 0.153 RESID 304 (K): ----- -0.037 -0.004 -0.114 0.990 ----- RESID 305 (S): -3.176 -0.228 -0.342 0.295 0.175 -0.205 RESID 306 (L): -1.582 0.281 ----- -1.203 0.415 -0.589 RESID 307 (P): ----- 0.099 -0.517 -1.806 0.063 ----- RESID 308 (A): 1.698 -0.238 1.298 1.766 0.417 0.499 RESID 309 (S): -2.202 -0.040 0.161 -0.351 -0.085 0.216 RESID 310 (L): -0.711 -0.182 0.624 1.248 -0.851 -0.140 RESID 311 (V): -4.974 -0.042 -0.345 0.185 0.348 -0.422 DATA CS_STAT_INFO N RMS: 3.595 ppm Count: 103 Average Difference: 0.924 +/- 3.491 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 120 Average Difference: -0.024 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.949 ppm Count: 100 Average Difference: -0.003 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 1.682 ppm Count: 110 Average Difference: 0.075 +/- 1.688 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 100 Average Difference: -0.078 +/- 1.400 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 103 Average Difference: 0.135 +/- 0.611 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 116.494 3.805 RESID 202 (F): HA 4.610 4.610 5.057 -0.447 RESID 202 (F): C 176.200 176.200 176.274 -0.074 RESID 202 (F): CA 57.800 57.800 56.128 1.672 RESID 202 (F): CB 39.500 39.500 40.459 -0.959 RESID 202 (F): H 8.290 8.290 8.562 -0.272 RESID 203 (G): N 110.325 110.325 108.677 1.648 RESID 203 (G): C 174.300 174.300 175.888 -1.588 RESID 203 (G): CA 45.400 45.400 47.359 -1.959 RESID 203 (G): H 8.264 8.264 8.929 -0.665 RESID 204 (E): N 120.500 120.500 121.369 -0.869 RESID 204 (E): HA 4.280 4.280 4.406 -0.126 RESID 204 (E): C 176.500 176.500 178.366 -1.866 RESID 204 (E): CA 56.600 56.600 58.854 -2.254 RESID 204 (E): CB 30.500 30.500 29.234 1.266 RESID 204 (E): H 8.390 8.390 9.240 -0.850 RESID 205 (E): N 121.326 121.326 117.407 3.919 RESID 205 (E): HA 4.230 4.230 4.023 0.207 RESID 205 (E): C 176.300 176.300 176.882 -0.582 RESID 205 (E): CA 56.700 56.700 57.448 -0.748 RESID 205 (E): CB 30.200 30.200 29.733 0.467 RESID 205 (E): H 8.510 8.510 7.542 0.968 RESID 206 (M): N 121.575 121.575 119.461 2.114 RESID 206 (M): HA 4.430 4.430 4.309 0.121 RESID 206 (M): C 175.700 175.700 174.890 0.810 RESID 206 (M): CA 55.600 55.600 55.948 -0.348 RESID 206 (M): CB 33.000 33.000 33.233 -0.233 RESID 206 (M): H 8.280 8.280 7.684 0.596 RESID 207 (V): N 122.300 122.300 116.123 6.177 RESID 207 (V): HA 4.090 4.090 4.372 -0.282 RESID 207 (V): C 175.900 175.900 174.311 1.589 RESID 207 (V): CA 62.300 62.300 59.624 2.676 RESID 207 (V): CB 32.800 32.800 34.650 -1.850 RESID 207 (V): H 8.130 8.130 8.041 0.089 RESID 208 (L): N 126.441 126.441 122.901 3.540 RESID 208 (L): HA 4.450 4.450 4.794 -0.344 RESID 208 (L): C 177.300 177.300 177.277 0.023 RESID 208 (L): CA 55.000 55.000 54.131 0.869 RESID 208 (L): CB 42.400 42.400 43.437 -1.037 RESID 208 (L): H 8.362 8.362 9.108 -0.746 RESID 209 (T): N 114.752 114.752 117.061 -2.309 RESID 209 (T): HA 4.350 4.350 4.070 0.280 RESID 209 (T): C 174.200 174.200 175.479 -1.279 RESID 209 (T): CA 61.600 61.600 64.859 -3.259 RESID 209 (T): CB 69.925 69.925 68.940 0.985 RESID 209 (T): H 8.087 8.087 8.821 -0.734 RESID 210 (D): N 122.500 122.500 120.802 1.698 RESID 210 (D): HA 4.640 4.640 4.503 0.137 RESID 210 (D): C 176.500 176.500 176.215 0.285 RESID 210 (D): CA 54.300 54.300 56.085 -1.785 RESID 210 (D): CB 41.400 41.400 41.080 0.320 RESID 210 (D): H 8.324 8.324 8.304 0.020 RESID 211 (S): N 116.300 116.300 114.137 2.163 RESID 211 (S): HA 4.430 4.430 4.354 0.076 RESID 211 (S): C 174.700 174.700 173.940 0.760 RESID 211 (S): CA 58.600 58.600 58.765 -0.165 RESID 211 (S): CB 63.700 63.700 63.862 -0.162 RESID 211 (S): H 8.295 8.295 7.935 0.360 RESID 212 (N): N 120.626 120.626 121.457 -0.831 RESID 212 (N): HA 4.730 4.730 4.583 0.147 RESID 212 (N): C 175.800 175.800 176.169 -0.369 RESID 212 (N): CA 53.600 53.600 52.941 0.659 RESID 212 (N): CB 39.000 39.000 37.868 1.132 RESID 212 (N): H 8.500 8.500 8.898 -0.398 RESID 213 (G): N 108.767 108.767 113.859 -5.092 RESID 213 (G): C 174.100 174.100 174.421 -0.321 RESID 213 (G): CA 45.400 45.400 45.979 -0.579 RESID 213 (G): H 8.278 8.278 8.059 0.219 RESID 214 (E): N 120.375 120.375 118.899 1.476 RESID 214 (E): HA 4.270 4.270 4.684 -0.414 RESID 214 (E): C 176.300 176.300 175.400 0.900 RESID 214 (E): CA 56.400 56.400 54.564 1.836 RESID 214 (E): CB 30.500 30.500 32.588 -2.088 RESID 214 (E): H 8.207 8.207 7.807 0.400 RESID 215 (Q): N 122.350 122.350 120.216 2.134 RESID 215 (Q): HA 4.590 4.590 4.819 -0.229 RESID 215 (Q): CA 53.600 53.600 53.379 0.221 RESID 215 (Q): CB 28.870 28.870 28.974 -0.104 RESID 215 (Q): H 8.410 8.410 8.584 -0.174 RESID 216 (P): HA 4.430 4.430 4.402 0.028 RESID 216 (P): C 176.700 176.700 175.883 0.817 RESID 216 (P): CA 62.800 62.800 63.112 -0.312 RESID 216 (P): CB 32.700 32.700 32.032 0.668 RESID 217 (L): N 124.300 124.300 126.219 -1.919 RESID 217 (L): HA 4.500 4.500 4.445 0.055 RESID 217 (L): C 176.200 176.200 175.929 0.271 RESID 217 (L): CA 55.300 55.300 55.036 0.264 RESID 217 (L): CB 42.980 42.980 40.653 2.328 RESID 217 (L): H 8.570 8.570 8.726 -0.156 RESID 218 (S): N 115.300 115.300 121.113 -5.813 RESID 218 (S): HA 5.790 5.790 5.685 0.105 RESID 218 (S): C 172.900 172.900 172.669 0.231 RESID 218 (S): CA 57.200 57.200 57.289 -0.089 RESID 218 (S): CB 67.300 67.300 66.605 0.695 RESID 218 (S): H 8.260 8.260 8.003 0.257 RESID 219 (A): N 123.275 123.275 124.983 -1.708 RESID 219 (A): HA 4.780 4.780 4.744 0.036 RESID 219 (A): C 175.300 175.300 175.447 -0.147 RESID 219 (A): CA 51.200 51.200 50.392 0.808 RESID 219 (A): CB 22.900 22.900 22.094 0.806 RESID 219 (A): H 9.353 9.353 9.230 0.123 RESID 220 (M): N 118.970 118.970 120.446 -1.476 RESID 220 (M): HA 5.080 5.080 4.752 0.328 RESID 220 (M): C 176.300 176.300 176.255 0.045 RESID 220 (M): CA 54.700 54.700 53.129 1.571 RESID 220 (M): CB 32.900 32.900 31.580 1.320 RESID 220 (M): H 8.748 8.748 8.656 0.092 RESID 221 (V): N 124.211 124.211 125.539 -1.328 RESID 221 (V): HA 3.920 3.920 3.903 0.017 RESID 221 (V): C 175.100 175.100 174.893 0.207 RESID 221 (V): CA 64.000 64.000 63.761 0.239 RESID 221 (V): CB 33.500 33.500 31.319 2.181 RESID 221 (V): H 8.114 8.114 8.812 -0.697 RESID 222 (S): N 119.075 119.075 122.303 -3.228 RESID 222 (S): HA 4.720 4.720 4.565 0.155 RESID 222 (S): C 173.600 173.600 173.518 0.082 RESID 222 (S): CA 58.200 58.200 60.333 -2.133 RESID 222 (S): CB 65.700 65.700 64.509 1.191 RESID 222 (S): H 9.344 9.344 8.976 0.368 RESID 223 (M): N 119.367 119.367 117.115 2.252 RESID 223 (M): HA 4.040 4.040 3.957 0.083 RESID 223 (M): C 173.100 173.100 173.478 -0.378 RESID 223 (M): CA 55.100 55.100 54.285 0.815 RESID 223 (M): CB 32.700 32.700 36.282 -3.582 RESID 223 (M): H 7.450 7.450 7.949 -0.499 RESID 224 (V): N 121.000 121.000 122.308 -1.308 RESID 224 (V): HA 4.650 4.650 4.494 0.156 RESID 224 (V): C 175.600 175.600 175.652 -0.052 RESID 224 (V): CA 61.900 61.900 60.327 1.573 RESID 224 (V): CB 34.491 34.491 35.047 -0.556 RESID 224 (V): H 5.910 5.910 7.456 -1.546 RESID 225 (T): N 115.726 115.726 118.461 -2.735 RESID 225 (T): HA 4.250 4.250 4.583 -0.333 RESID 225 (T): C 173.600 173.600 174.406 -0.806 RESID 225 (T): CA 60.900 60.900 61.252 -0.351 RESID 225 (T): CB 70.700 70.700 69.902 0.798 RESID 225 (T): H 8.435 8.435 8.922 -0.487 RESID 226 (K): N 122.675 122.675 127.756 -5.081 RESID 226 (K): HA 4.290 4.290 4.135 0.155 RESID 226 (K): C 174.200 174.200 175.267 -1.067 RESID 226 (K): CA 54.700 54.700 56.786 -2.086 RESID 226 (K): CB 32.100 32.100 31.966 0.133 RESID 226 (K): H 8.286 8.286 8.825 -0.539 RESID 227 (D): N 123.841 123.841 124.485 -0.644 RESID 227 (D): HA 4.400 4.400 4.800 -0.400 RESID 227 (D): C 172.100 172.100 173.622 -1.522 RESID 227 (D): CA 52.800 52.800 52.559 0.241 RESID 227 (D): CB 43.400 43.400 45.056 -1.656 RESID 227 (D): H 8.387 8.387 9.097 -0.710 RESID 228 (N): N 113.926 113.926 118.650 -4.724 RESID 228 (N): HA 5.290 5.290 5.109 0.181 RESID 228 (N): CA 48.600 48.600 51.405 -2.805 RESID 228 (N): CB 39.500 39.500 39.691 -0.192 RESID 228 (N): H 8.812 8.812 8.375 0.437 RESID 229 (P): HA 4.680 4.680 5.077 -0.397 RESID 229 (P): C 175.700 175.700 176.250 -0.550 RESID 229 (P): CA 63.500 63.500 62.822 0.678 RESID 229 (P): CB 35.200 35.200 32.822 2.378 RESID 230 (G): N 105.741 105.741 108.346 -2.605 RESID 230 (G): C 173.200 173.200 172.710 0.490 RESID 230 (G): CA 46.500 46.500 43.919 2.580 RESID 230 (G): H 8.480 8.480 8.334 0.146 RESID 231 (V): N 121.525 121.525 121.415 0.110 RESID 231 (V): HA 4.220 4.220 5.416 -1.196 RESID 231 (V): C 175.800 175.800 174.322 1.478 RESID 231 (V): CA 62.500 62.500 59.179 3.321 RESID 231 (V): CB 33.400 33.400 35.154 -1.754 RESID 231 (V): H 8.178 8.178 9.143 -0.965 RESID 232 (V): N 131.550 131.550 125.653 5.897 RESID 232 (V): HA 4.510 4.510 5.226 -0.716 RESID 232 (V): C 174.500 174.500 174.027 0.473 RESID 232 (V): CA 60.600 60.600 59.273 1.327 RESID 232 (V): CB 32.477 32.477 36.444 -3.967 RESID 232 (V): H 9.260 9.260 9.668 -0.408 RESID 233 (T): N 121.082 121.082 120.491 0.591 RESID 233 (T): HA 4.920 4.920 5.314 -0.394 RESID 233 (T): C 174.900 174.900 174.350 0.550 RESID 233 (T): CA 61.400 61.400 61.679 -0.279 RESID 233 (T): CB 70.300 70.300 70.687 -0.387 RESID 233 (T): H 8.702 8.702 9.129 -0.427 RESID 234 (C): N 125.711 125.711 123.264 2.447 RESID 234 (C): HA 5.070 5.070 5.024 0.046 RESID 234 (C): C 173.700 173.700 174.159 -0.459 RESID 234 (C): CA 59.200 59.200 58.126 1.074 RESID 234 (C): CB 29.900 29.900 30.131 -0.231 RESID 234 (C): H 8.962 8.962 9.127 -0.165 RESID 235 (L): N 122.311 122.311 122.833 -0.522 RESID 235 (L): HA 4.030 4.030 4.264 -0.234 RESID 235 (L): C 177.000 177.000 177.927 -0.927 RESID 235 (L): CA 56.000 56.000 55.840 0.160 RESID 235 (L): CB 43.130 43.130 42.983 0.147 RESID 235 (L): H 8.213 8.213 8.688 -0.475 RESID 236 (D): N 122.000 122.000 124.423 -2.423 RESID 236 (D): HA 4.020 4.020 3.563 0.457 RESID 236 (D): C 175.600 175.600 177.017 -1.417 RESID 236 (D): CA 55.400 55.400 56.407 -1.008 RESID 236 (D): CB 39.300 39.300 40.272 -0.972 RESID 236 (D): H 8.410 8.410 8.625 -0.215 RESID 237 (E): N 114.911 114.911 117.541 -2.630 RESID 237 (E): HA 3.540 3.540 4.052 -0.512 RESID 237 (E): C 175.400 175.400 175.895 -0.495 RESID 237 (E): CA 57.600 57.600 57.831 -0.231 RESID 237 (E): CB 28.300 28.300 29.360 -1.060 RESID 237 (E): H 7.655 7.655 8.387 -0.732 RESID 238 (A): N 121.026 121.026 122.570 -1.544 RESID 238 (A): HA 4.380 4.380 4.249 0.131 RESID 238 (A): C 176.100 176.100 176.940 -0.840 RESID 238 (A): CA 51.900 51.900 52.180 -0.280 RESID 238 (A): CB 20.300 20.300 19.593 0.707 RESID 238 (A): H 7.467 7.467 7.335 0.132 RESID 239 (R): N 119.941 119.941 123.619 -3.678 RESID 239 (R): HA 4.000 4.000 4.270 -0.270 RESID 239 (R): C 177.500 177.500 175.870 1.630 RESID 239 (R): CA 55.900 55.900 54.921 0.979 RESID 239 (R): CB 29.600 29.600 30.418 -0.818 RESID 239 (R): H 8.135 8.135 8.380 -0.245 RESID 240 (H): N 120.575 120.575 121.029 -0.454 RESID 240 (H): HA 4.020 4.020 3.843 0.177 RESID 240 (H): C 175.700 175.700 175.731 -0.031 RESID 240 (H): CA 57.300 57.300 56.134 1.166 RESID 240 (H): CB 29.059 29.059 28.880 0.179 RESID 240 (H): H 7.086 7.086 7.743 -0.657 RESID 241 (G): N 106.882 106.882 107.092 -0.210 RESID 241 (G): C 175.400 175.400 174.984 0.416 RESID 241 (G): CA 45.600 45.600 45.114 0.486 RESID 241 (G): H 8.028 8.028 7.480 0.548 RESID 242 (F): N 123.975 123.975 118.940 5.035 RESID 242 (F): HA 4.670 4.670 4.578 0.092 RESID 242 (F): C 175.100 175.100 176.040 -0.940 RESID 242 (F): CA 54.200 54.200 55.670 -1.470 RESID 242 (F): CB 39.300 39.300 39.733 -0.432 RESID 242 (F): H 10.751 10.751 8.626 2.125 RESID 243 (E): N 119.167 119.167 121.528 -2.361 RESID 243 (E): HA 4.690 4.690 4.692 -0.002 RESID 243 (E): C 175.800 175.800 176.480 -0.680 RESID 243 (E): CA 54.400 54.400 54.356 0.044 RESID 243 (E): CB 33.100 33.100 33.070 0.030 RESID 243 (E): H 8.858 8.858 8.430 0.428 RESID 244 (T): N 120.197 120.197 116.812 3.385 RESID 244 (T): HA 3.760 3.760 4.119 -0.359 RESID 244 (T): C 175.300 175.300 175.423 -0.123 RESID 244 (T): CA 65.700 65.700 64.301 1.399 RESID 244 (T): CB 69.300 69.300 68.162 1.137 RESID 244 (T): H 8.982 8.982 8.809 0.173 RESID 245 (G): N 117.026 117.026 116.022 1.004 RESID 245 (G): C 174.500 174.500 173.944 0.556 RESID 245 (G): CA 44.477 44.477 44.921 -0.444 RESID 245 (G): H 8.582 8.582 8.941 -0.359 RESID 246 (D): N 121.025 121.025 120.882 0.143 RESID 246 (D): HA 4.510 4.510 4.691 -0.181 RESID 246 (D): C 174.100 174.100 174.631 -0.531 RESID 246 (D): CA 55.300 55.300 53.725 1.575 RESID 246 (D): CB 41.300 41.300 42.639 -1.339 RESID 246 (D): H 7.966 7.966 7.993 -0.027 RESID 247 (F): N 117.867 117.867 117.147 0.720 RESID 247 (F): HA 5.160 5.160 5.200 -0.040 RESID 247 (F): C 176.500 176.500 175.196 1.304 RESID 247 (F): CA 56.300 56.300 56.829 -0.529 RESID 247 (F): CB 41.730 41.730 41.514 0.216 RESID 247 (F): H 8.770 8.770 8.360 0.410 RESID 248 (V): N 110.667 110.667 118.294 -7.627 RESID 248 (V): HA 5.370 5.370 5.053 0.317 RESID 248 (V): C 175.200 175.200 174.194 1.006 RESID 248 (V): CA 58.000 58.000 58.994 -0.994 RESID 248 (V): CB 35.765 35.765 35.682 0.083 RESID 248 (V): H 8.717 8.717 9.091 -0.374 RESID 249 (S): N 112.426 112.426 113.462 -1.036 RESID 249 (S): HA 4.740 4.740 4.981 -0.241 RESID 249 (S): C 172.500 172.500 172.910 -0.410 RESID 249 (S): CA 56.500 56.500 56.452 0.048 RESID 249 (S): CB 65.700 65.700 66.073 -0.373 RESID 249 (S): H 8.447 8.447 8.870 -0.423 RESID 250 (F): N 119.556 119.556 118.464 1.092 RESID 250 (F): HA 5.740 5.740 5.646 0.094 RESID 250 (F): C 175.400 175.400 176.237 -0.837 RESID 250 (F): CA 57.100 57.100 56.582 0.518 RESID 250 (F): CB 43.600 43.600 43.340 0.260 RESID 250 (F): H 8.497 8.497 8.167 0.330 RESID 251 (S): N 113.070 113.070 115.321 -2.251 RESID 251 (S): HA 4.790 4.790 4.871 -0.081 RESID 251 (S): C 173.300 173.300 173.876 -0.576 RESID 251 (S): CA 57.900 57.900 57.553 0.347 RESID 251 (S): CB 66.300 66.300 66.067 0.233 RESID 251 (S): H 8.840 8.840 9.410 -0.570 RESID 252 (E): N 112.900 112.900 118.132 -5.232 RESID 252 (E): HA 3.800 3.800 3.995 -0.195 RESID 252 (E): C 175.100 175.100 175.427 -0.327 RESID 252 (E): CA 57.900 57.900 57.905 -0.005 RESID 252 (E): CB 27.500 27.500 26.923 0.577 RESID 252 (E): H 8.844 8.844 8.885 -0.041 RESID 253 (V): N 121.850 121.850 119.712 2.138 RESID 253 (V): HA 3.430 3.430 4.085 -0.655 RESID 253 (V): C 177.600 177.600 175.605 1.995 RESID 253 (V): CA 65.300 65.300 63.059 2.241 RESID 253 (V): CB 31.700 31.700 32.499 -0.799 RESID 253 (V): H 9.496 9.496 8.933 0.563 RESID 254 (Q): N 124.200 124.200 126.199 -1.999 RESID 254 (Q): HA 4.500 4.500 4.480 0.020 RESID 254 (Q): C 178.100 178.100 176.480 1.620 RESID 254 (Q): CA 54.800 54.800 54.795 0.005 RESID 254 (Q): CB 28.900 28.900 29.756 -0.857 RESID 254 (Q): H 8.332 8.332 8.743 -0.411 RESID 255 (G): N 116.625 116.625 111.495 5.130 RESID 255 (G): C 175.200 175.200 174.786 0.414 RESID 255 (G): CA 46.500 46.500 46.083 0.417 RESID 255 (G): H 9.548 9.548 8.811 0.737 RESID 256 (M): N 127.475 127.475 124.384 3.091 RESID 256 (M): HA 4.440 4.440 4.604 -0.164 RESID 256 (M): C 176.500 176.500 177.376 -0.876 RESID 256 (M): CA 54.500 54.500 53.868 0.632 RESID 256 (M): CB 34.200 34.200 31.398 2.802 RESID 256 (M): H 6.530 6.530 7.946 -1.416 RESID 257 (I): N 114.067 114.067 120.024 -5.957 RESID 257 (I): HA 3.670 3.670 4.035 -0.365 RESID 257 (I): C 178.100 178.100 177.070 1.030 RESID 257 (I): CA 63.700 63.700 63.219 0.481 RESID 257 (I): CB 37.200 37.200 37.718 -0.518 RESID 257 (I): H 7.603 7.603 8.641 -1.038 RESID 258 (Q): N 121.541 121.541 120.002 1.539 RESID 258 (Q): HA 3.640 3.640 4.054 -0.414 RESID 258 (Q): C 177.800 177.800 177.298 0.502 RESID 258 (Q): CA 59.600 59.600 58.426 1.174 RESID 258 (Q): CB 24.312 24.312 28.345 -4.033 RESID 258 (Q): H 8.412 8.412 7.757 0.655 RESID 259 (L): N 113.497 113.497 116.612 -3.115 RESID 259 (L): HA 3.950 3.950 3.586 0.364 RESID 259 (L): C 178.100 178.100 178.855 -0.755 RESID 259 (L): CA 56.200 56.200 56.682 -0.482 RESID 259 (L): CB 41.859 41.859 41.172 0.688 RESID 259 (L): H 7.100 7.100 7.399 -0.299 RESID 260 (N): N 115.282 115.282 118.025 -2.743 RESID 260 (N): HA 4.620 4.620 4.788 -0.168 RESID 260 (N): C 177.200 177.200 177.108 0.092 RESID 260 (N): CA 54.300 54.300 55.317 -1.017 RESID 260 (N): CB 37.659 37.659 38.514 -0.855 RESID 260 (N): H 7.084 7.084 8.126 -1.042 RESID 261 (G): N 110.497 110.497 104.971 5.526 RESID 261 (G): C 174.900 174.900 174.270 0.630 RESID 261 (G): CA 45.900 45.900 44.382 1.518 RESID 261 (G): H 8.588 8.588 7.773 0.815 RESID 262 (C): N 116.756 116.756 119.415 -2.659 RESID 262 (C): HA 4.570 4.570 4.559 0.011 RESID 262 (C): C 175.100 175.100 175.063 0.037 RESID 262 (C): CA 58.000 58.000 59.020 -1.020 RESID 262 (C): CB 29.030 29.030 29.602 -0.572 RESID 262 (C): H 7.403 7.403 7.562 -0.159 RESID 263 (Q): N 122.456 122.456 122.360 0.096 RESID 263 (Q): HA 4.450 4.450 4.652 -0.202 RESID 263 (Q): CA 54.900 54.900 54.332 0.568 RESID 263 (Q): CB 27.300 27.300 28.717 -1.417 RESID 263 (Q): H 8.670 8.670 8.440 0.231 RESID 264 (P): HA 4.540 4.540 4.786 -0.246 RESID 264 (P): C 176.000 176.000 176.113 -0.113 RESID 264 (P): CA 63.800 63.800 62.817 0.983 RESID 264 (P): CB 32.200 32.200 32.490 -0.290 RESID 265 (M): N 121.911 121.911 118.901 3.010 RESID 265 (M): HA 4.960 4.960 5.169 -0.209 RESID 265 (M): C 173.600 173.600 174.769 -1.169 RESID 265 (M): CA 53.900 53.900 54.355 -0.455 RESID 265 (M): CB 36.100 36.100 36.901 -0.802 RESID 265 (M): H 9.112 9.112 9.054 0.058 RESID 266 (E): N 125.641 125.641 122.607 3.034 RESID 266 (E): HA 3.850 3.850 4.230 -0.380 RESID 266 (E): C 177.800 177.800 176.016 1.784 RESID 266 (E): CA 55.800 55.800 56.178 -0.378 RESID 266 (E): CB 30.594 30.594 30.100 0.494 RESID 266 (E): H 8.368 8.368 8.693 -0.325 RESID 267 (I): N 117.256 117.256 119.942 -2.686 RESID 267 (I): HA 5.440 5.440 4.951 0.489 RESID 267 (I): C 177.000 177.000 174.030 2.970 RESID 267 (I): CA 59.400 59.400 58.232 1.168 RESID 267 (I): CB 41.577 41.577 41.940 -0.363 RESID 267 (I): H 7.952 7.952 8.565 -0.613 RESID 268 (K): N 121.375 121.375 121.447 -0.072 RESID 268 (K): HA 4.670 4.670 4.694 -0.024 RESID 268 (K): C 175.600 175.600 175.033 0.567 RESID 268 (K): CA 55.800 55.800 54.651 1.149 RESID 268 (K): CB 34.000 34.000 35.271 -1.271 RESID 268 (K): H 7.924 7.924 8.434 -0.510 RESID 269 (V): N 126.326 126.326 122.731 3.595 RESID 269 (V): HA 3.940 3.940 4.313 -0.373 RESID 269 (V): C 175.800 175.800 175.610 0.190 RESID 269 (V): CA 65.500 65.500 62.296 3.204 RESID 269 (V): CB 31.800 31.800 31.036 0.764 RESID 269 (V): H 8.903 8.903 8.625 0.278 RESID 270 (L): N 129.100 129.100 127.506 1.594 RESID 270 (L): HA 4.570 4.570 4.173 0.397 RESID 270 (L): C 176.300 176.300 177.702 -1.402 RESID 270 (L): CA 54.800 54.800 56.203 -1.403 RESID 270 (L): CB 43.300 43.300 42.212 1.088 RESID 270 (L): H 8.094 8.094 8.291 -0.197 RESID 271 (G): N 109.811 109.811 103.711 6.100 RESID 271 (G): CA 45.000 45.000 44.047 0.953 RESID 271 (G): H 8.155 8.155 7.865 0.290 RESID 272 (P): HA 4.010 4.010 4.225 -0.215 RESID 272 (P): CA 64.200 64.200 64.379 -0.179 RESID 272 (P): CB 31.512 31.512 32.289 -0.777 RESID 273 (Y): N 110.250 110.250 114.983 -4.733 RESID 273 (Y): HA 5.070 5.070 5.113 -0.043 RESID 273 (Y): C 175.700 175.700 174.743 0.957 RESID 273 (Y): CA 56.500 56.500 57.066 -0.565 RESID 273 (Y): CB 39.900 39.900 39.777 0.123 RESID 273 (Y): H 8.286 8.286 8.212 0.074 RESID 274 (T): N 109.652 109.652 113.400 -3.748 RESID 274 (T): HA 5.990 5.990 5.635 0.355 RESID 274 (T): C 175.400 175.400 173.213 2.187 RESID 274 (T): CA 59.500 59.500 59.863 -0.363 RESID 274 (T): CB 73.400 73.400 70.441 2.959 RESID 274 (T): H 7.322 7.322 7.561 -0.239 RESID 275 (F): N 117.511 117.511 124.276 -6.765 RESID 275 (F): HA 5.230 5.230 5.853 -0.623 RESID 275 (F): C 171.600 171.600 172.592 -0.992 RESID 275 (F): CA 56.600 56.600 54.624 1.976 RESID 275 (F): CB 41.400 41.400 42.803 -1.403 RESID 275 (F): H 8.450 8.450 9.603 -1.153 RESID 276 (S): N 116.875 116.875 114.504 2.371 RESID 276 (S): HA 5.750 5.750 5.557 0.193 RESID 276 (S): C 175.000 175.000 173.014 1.986 RESID 276 (S): CA 56.400 56.400 56.206 0.194 RESID 276 (S): CB 66.700 66.700 66.349 0.351 RESID 276 (S): H 10.234 10.234 8.990 1.244 RESID 277 (I): N 112.382 112.382 115.592 -3.210 RESID 277 (I): HA 4.880 4.880 4.787 0.093 RESID 277 (I): C 174.700 174.700 176.496 -1.796 RESID 277 (I): CA 59.900 59.900 58.874 1.026 RESID 277 (I): CB 39.400 39.400 41.325 -1.925 RESID 277 (I): H 8.372 8.372 8.695 -0.323 RESID 278 (C): N 117.170 117.170 119.842 -2.672 RESID 278 (C): HA 4.870 4.870 4.084 0.786 RESID 278 (C): C 172.700 172.700 174.596 -1.896 RESID 278 (C): CA 56.100 56.100 62.263 -6.163 RESID 278 (C): CB 30.859 30.859 27.934 2.925 RESID 278 (C): H 6.890 6.890 9.038 -2.148 RESID 279 (D): N 117.241 117.241 119.145 -1.904 RESID 279 (D): HA 4.680 4.680 4.614 0.066 RESID 279 (D): C 177.200 177.200 175.978 1.222 RESID 279 (D): CA 55.700 55.700 53.614 2.087 RESID 279 (D): CB 40.000 40.000 43.411 -3.411 RESID 279 (D): H 8.387 8.387 7.778 0.609 RESID 280 (T): N 121.511 121.511 116.305 5.206 RESID 280 (T): HA 3.270 3.270 2.966 0.304 RESID 280 (T): C 176.400 176.400 175.503 0.897 RESID 280 (T): CA 60.300 60.300 65.677 -5.377 RESID 280 (T): CB 68.600 68.600 68.386 0.214 RESID 280 (T): H 8.845 8.845 8.182 0.663 RESID 281 (S): N 118.311 118.311 116.428 1.883 RESID 281 (S): HA 4.290 4.290 4.098 0.192 RESID 281 (S): C 174.300 174.300 175.246 -0.946 RESID 281 (S): CA 62.900 62.900 60.578 2.322 RESID 281 (S): CB 63.000 63.000 62.792 0.208 RESID 281 (S): H 8.302 8.302 8.064 0.238 RESID 282 (N): N 116.341 116.341 117.653 -1.312 RESID 282 (N): HA 5.020 5.020 4.617 0.403 RESID 282 (N): C 175.700 175.700 175.790 -0.090 RESID 282 (N): CA 52.300 52.300 54.401 -2.101 RESID 282 (N): CB 39.100 39.100 38.620 0.479 RESID 282 (N): H 8.177 8.177 7.699 0.478 RESID 283 (F): N 121.126 121.126 118.326 2.800 RESID 283 (F): HA 4.760 4.760 4.504 0.256 RESID 283 (F): C 174.800 174.800 176.431 -1.631 RESID 283 (F): CA 53.000 53.000 59.418 -6.418 RESID 283 (F): CB 37.747 37.747 39.908 -2.161 RESID 283 (F): H 7.602 7.602 7.715 -0.113 RESID 284 (S): N 115.267 115.267 109.539 5.728 RESID 284 (S): HA 4.540 4.540 4.465 0.075 RESID 284 (S): C 172.200 172.200 172.139 0.061 RESID 284 (S): CA 59.200 59.200 58.575 0.625 RESID 284 (S): CB 63.800 63.800 63.626 0.174 RESID 284 (S): H 8.080 8.080 8.411 -0.331 RESID 285 (D): N 117.352 117.352 123.160 -5.808 RESID 285 (D): HA 4.130 4.130 4.981 -0.851 RESID 285 (D): C 176.100 176.100 174.304 1.796 RESID 285 (D): CA 55.700 55.700 53.258 2.442 RESID 285 (D): CB 40.700 40.700 43.206 -2.506 RESID 285 (D): H 7.902 7.902 8.001 -0.099 RESID 286 (Y): N 121.600 121.600 125.942 -4.342 RESID 286 (Y): HA 3.870 3.870 4.394 -0.524 RESID 286 (Y): C 175.100 175.100 174.359 0.741 RESID 286 (Y): CA 61.200 61.200 59.492 1.708 RESID 286 (Y): CB 39.900 39.900 38.627 1.273 RESID 286 (Y): H 9.200 9.200 8.408 0.792 RESID 287 (I): N 126.000 126.000 127.711 -1.711 RESID 287 (I): HA 4.040 4.040 3.872 0.168 RESID 287 (I): C 173.800 173.800 174.930 -1.130 RESID 287 (I): CA 63.100 63.100 62.168 0.932 RESID 287 (I): CB 40.982 40.982 39.794 1.188 RESID 287 (I): H 7.180 7.180 8.675 -1.495 RESID 288 (R): N 111.075 111.075 114.143 -3.068 RESID 288 (R): HA 4.510 4.510 4.467 0.043 RESID 288 (R): C 173.800 173.800 175.372 -1.572 RESID 288 (R): CA 56.000 56.000 54.881 1.119 RESID 288 (R): CB 31.000 31.000 31.842 -0.842 RESID 288 (R): H 6.310 6.310 7.212 -0.902 RESID 289 (G): N 105.011 105.011 108.558 -3.547 RESID 289 (G): C 174.000 174.000 173.896 0.104 RESID 289 (G): CA 44.900 44.900 45.192 -0.292 RESID 289 (G): H 8.540 8.540 8.618 -0.078 RESID 290 (G): N 105.652 105.652 108.705 -3.053 RESID 290 (G): C 173.400 173.400 173.158 0.242 RESID 290 (G): CA 44.600 44.600 44.766 -0.166 RESID 290 (G): H 8.172 8.172 8.108 0.064 RESID 291 (I): N 126.175 126.175 124.780 1.395 RESID 291 (I): HA 4.930 4.930 5.008 -0.078 RESID 291 (I): C 175.400 175.400 174.183 1.217 RESID 291 (I): CA 60.500 60.500 60.247 0.253 RESID 291 (I): CB 40.912 40.912 42.026 -1.114 RESID 291 (I): H 9.396 9.396 9.259 0.137 RESID 292 (V): N 127.800 127.800 126.520 1.280 RESID 292 (V): HA 4.960 4.960 4.935 0.025 RESID 292 (V): C 173.100 173.100 173.810 -0.710 RESID 292 (V): CA 57.800 57.800 59.231 -1.431 RESID 292 (V): CB 34.350 34.350 35.112 -0.762 RESID 292 (V): H 9.432 9.432 9.225 0.207 RESID 293 (S): N 120.970 120.970 123.599 -2.629 RESID 293 (S): HA 5.380 5.380 5.653 -0.273 RESID 293 (S): C 173.300 173.300 173.403 -0.103 RESID 293 (S): CA 56.700 56.700 56.975 -0.275 RESID 293 (S): CB 66.000 66.000 66.936 -0.936 RESID 293 (S): H 8.620 8.620 9.178 -0.558 RESID 294 (Q): N 122.400 122.400 123.333 -0.933 RESID 294 (Q): HA 4.250 4.250 4.394 -0.144 RESID 294 (Q): C 175.600 175.600 175.592 0.008 RESID 294 (Q): CA 56.200 56.200 55.305 0.895 RESID 294 (Q): CB 30.700 30.700 29.456 1.244 RESID 294 (Q): H 8.400 8.400 8.989 -0.590 RESID 295 (V): N 124.450 124.450 123.131 1.319 RESID 295 (V): HA 4.110 4.110 4.210 -0.100 RESID 295 (V): C 175.500 175.500 175.238 0.262 RESID 295 (V): CA 61.400 61.400 60.884 0.516 RESID 295 (V): CB 33.600 33.600 34.831 -1.231 RESID 295 (V): H 8.584 8.584 9.328 -0.744 RESID 296 (K): N 126.326 126.326 127.659 -1.333 RESID 296 (K): HA 4.350 4.350 4.525 -0.175 RESID 296 (K): C 175.800 175.800 176.372 -0.572 RESID 296 (K): CA 55.700 55.700 54.965 0.735 RESID 296 (K): CB 32.300 32.300 31.035 1.264 RESID 296 (K): H 8.504 8.504 8.401 0.103 RESID 297 (V): N 123.000 123.000 121.621 1.379 RESID 297 (V): HA 4.280 4.280 4.283 -0.003 RESID 297 (V): CA 59.500 59.500 59.863 -0.363 RESID 297 (V): CB 32.600 32.600 30.674 1.926 RESID 297 (V): H 8.033 8.033 7.731 0.302 RESID 298 (P): HA 4.310 4.310 4.281 0.029 RESID 298 (P): C 176.600 176.600 176.551 0.049 RESID 298 (P): CA 63.100 63.100 64.334 -1.234 RESID 298 (P): CB 32.100 32.100 31.821 0.279 RESID 299 (K): N 121.600 121.600 120.651 0.949 RESID 299 (K): HA 4.300 4.300 4.204 0.096 RESID 299 (K): CA 56.300 56.300 56.250 0.050 RESID 299 (K): CB 32.167 32.167 33.072 -0.905 RESID 299 (K): H 8.270 8.270 7.866 0.404 RESID 300 (K): N 121.600 121.600 122.229 -0.629 RESID 300 (K): HA 4.300 4.300 4.459 -0.159 RESID 300 (K): C 176.300 176.300 176.314 -0.014 RESID 300 (K): CA 56.200 56.200 55.051 1.149 RESID 300 (K): CB 33.200 33.200 34.063 -0.863 RESID 300 (K): H 8.270 8.270 8.244 0.026 RESID 301 (I): N 122.500 122.500 118.384 4.116 RESID 301 (I): HA 4.930 4.930 4.461 0.469 RESID 301 (I): CA 60.900 60.900 61.383 -0.483 RESID 301 (I): CB 41.035 41.035 38.614 2.421 RESID 301 (I): H 8.140 8.140 8.280 -0.140 RESID 302 (S): N 114.296 114.296 120.996 -6.700 RESID 302 (S): HA 4.408 4.408 4.784 -0.376 RESID 302 (S): C 173.000 173.000 173.406 -0.406 RESID 302 (S): CA 58.200 58.200 58.010 0.191 RESID 302 (S): CB 63.887 63.887 64.934 -1.047 RESID 302 (S): H 8.269 8.269 8.695 -0.426 RESID 303 (F): N 123.025 123.025 123.778 -0.753 RESID 303 (F): HA 4.656 4.656 4.755 -0.099 RESID 303 (F): CA 52.700 52.700 57.538 -4.838 RESID 303 (F): CB 39.427 39.427 40.781 -1.354 RESID 303 (F): H 7.998 7.998 8.585 -0.587 RESID 304 (K): HA 4.290 4.290 4.188 0.102 RESID 304 (K): C 176.000 176.000 175.349 0.651 RESID 304 (K): CA 56.200 56.200 56.187 0.013 RESID 304 (K): CB 33.300 33.300 32.665 0.635 RESID 305 (S): N 117.130 117.130 116.849 0.281 RESID 305 (S): HA 4.410 4.410 4.424 -0.014 RESID 305 (S): C 173.900 173.900 174.904 -1.004 RESID 305 (S): CA 58.100 58.100 58.261 -0.161 RESID 305 (S): CB 63.900 63.900 63.809 0.091 RESID 305 (S): H 8.168 8.168 8.258 -0.090 RESID 306 (L): N 125.211 125.211 124.895 0.316 RESID 306 (L): HA 4.600 4.600 4.513 0.087 RESID 306 (L): CA 53.200 53.200 53.404 -0.204 RESID 306 (L): CB 41.873 41.873 42.365 -0.492 RESID 306 (L): H 8.214 8.214 8.348 -0.134 RESID 307 (P): HA 4.380 4.380 4.331 0.049 RESID 307 (P): C 176.700 176.700 176.299 0.401 RESID 307 (P): CA 63.200 63.200 63.806 -0.605 RESID 307 (P): CB 32.000 32.000 32.063 -0.063 RESID 308 (A): N 123.975 123.975 121.144 2.831 RESID 308 (A): HA 4.260 4.260 4.524 -0.264 RESID 308 (A): C 177.900 177.900 176.067 1.833 RESID 308 (A): CA 52.800 52.800 51.204 1.596 RESID 308 (A): CB 19.200 19.200 21.525 -2.325 RESID 308 (A): H 8.318 8.318 7.504 0.814 RESID 309 (S): N 114.167 114.167 116.248 -2.081 RESID 309 (S): HA 4.380 4.380 4.543 -0.163 RESID 309 (S): C 174.300 174.300 174.868 -0.568 RESID 309 (S): CA 58.200 58.200 57.847 0.353 RESID 309 (S): CB 63.800 63.800 63.685 0.115 RESID 309 (S): H 8.150 8.150 8.334 -0.184 RESID 310 (L): N 123.985 123.985 125.217 -1.232 RESID 310 (L): HA 4.400 4.400 4.309 0.091 RESID 310 (L): C 176.900 176.900 175.973 0.927 RESID 310 (L): CA 55.300 55.300 55.415 -0.115 RESID 310 (L): CB 42.312 42.312 38.991 3.321 RESID 310 (L): H 8.185 8.185 8.586 -0.401 RESID 311 (V): N 120.941 120.941 121.107 -0.166 RESID 311 (V): HA 4.130 4.130 4.572 -0.442 RESID 311 (V): C 175.100 175.100 175.370 -0.270 RESID 311 (V): CA 62.200 62.200 60.649 1.551 RESID 311 (V): CB 32.900 32.900 35.039 -2.139 RESID 311 (V): H 7.989 7.989 8.114 -0.125 N HA C CA CB H RESID 203 (G): 1.648 ----- -1.588 -1.959 ----- -0.665 RESID 204 (E): -0.869 -0.126 -1.866 -2.254 1.266 -0.850 RESID 205 (E): 3.919 0.207 -0.582 -0.748 0.467 0.968 RESID 206 (M): 2.114 0.121 0.810 -0.348 -0.233 0.596 RESID 207 (V): 6.177 -0.282 1.589 2.676 -1.850 0.089 RESID 208 (L): 3.540 -0.344 0.023 0.869 -1.037 -0.746 RESID 209 (T): -2.309 0.280 -1.279 -3.259 0.985 -0.734 RESID 210 (D): 1.698 0.137 0.285 -1.785 0.320 0.020 RESID 211 (S): 2.163 0.076 0.760 -0.165 -0.162 0.360 RESID 212 (N): -0.831 0.147 -0.369 0.659 1.132 -0.398 RESID 213 (G): -5.092 ----- -0.321 -0.579 ----- 0.219 RESID 214 (E): 1.476 -0.414 0.900 1.836 -2.088 0.400 RESID 215 (Q): 2.134 -0.229 ----- 0.221 -0.104 -0.174 RESID 216 (P): ----- 0.028 0.817 -0.312 0.668 ----- RESID 217 (L): -1.919 0.055 0.271 0.264 2.328 -0.156 RESID 218 (S): -5.813 0.105 0.231 -0.089 0.695 0.257 RESID 219 (A): -1.708 0.036 -0.147 0.808 0.806 0.123 RESID 220 (M): -1.476 0.328 0.045 1.571 1.320 0.092 RESID 221 (V): -1.328 0.017 0.207 0.239 2.181 -0.697 RESID 222 (S): -3.228 0.155 0.082 -2.133 1.191 0.368 RESID 223 (M): 2.252 0.083 -0.378 0.815 -3.582 -0.499 RESID 224 (V): -1.308 0.156 -0.052 1.573 -0.556 -1.546 RESID 225 (T): -2.735 -0.333 -0.806 -0.351 0.798 -0.487 RESID 226 (K): -5.081 0.155 -1.067 -2.086 0.133 -0.539 RESID 227 (D): -0.644 -0.400 -1.522 0.241 -1.656 -0.710 RESID 228 (N): -4.724 0.181 ----- -2.805 -0.192 0.437 RESID 229 (P): ----- -0.397 -0.550 0.678 2.378 ----- RESID 230 (G): -2.605 ----- 0.490 2.580 ----- 0.146 RESID 231 (V): 0.110 -1.196 1.478 3.321 -1.754 -0.965 RESID 232 (V): 5.897 -0.716 0.473 1.327 -3.967 -0.408 RESID 233 (T): 0.591 -0.394 0.550 -0.279 -0.387 -0.427 RESID 234 (C): 2.447 0.046 -0.459 1.074 -0.231 -0.165 RESID 235 (L): -0.522 -0.234 -0.927 0.160 0.147 -0.475 RESID 236 (D): -2.423 0.457 -1.417 -1.008 -0.972 -0.215 RESID 237 (E): -2.630 -0.512 -0.495 -0.231 -1.060 -0.732 RESID 238 (A): -1.544 0.131 -0.840 -0.280 0.707 0.132 RESID 239 (R): -3.678 -0.270 1.630 0.979 -0.818 -0.245 RESID 240 (H): -0.454 0.177 -0.031 1.166 0.179 -0.657 RESID 241 (G): -0.210 ----- 0.416 0.486 ----- 0.548 RESID 242 (F): 5.035 0.092 -0.940 -1.470 -0.432 2.125 RESID 243 (E): -2.361 -0.002 -0.680 0.044 0.030 0.428 RESID 244 (T): 3.385 -0.359 -0.123 1.399 1.137 0.173 RESID 245 (G): 1.004 ----- 0.556 -0.444 ----- -0.359 RESID 246 (D): 0.143 -0.181 -0.531 1.575 -1.339 -0.027 RESID 247 (F): 0.720 -0.040 1.304 -0.529 0.216 0.410 RESID 248 (V): -7.627 0.317 1.006 -0.994 0.083 -0.374 RESID 249 (S): -1.036 -0.241 -0.410 0.048 -0.373 -0.423 RESID 250 (F): 1.092 0.094 -0.837 0.518 0.260 0.330 RESID 251 (S): -2.251 -0.081 -0.576 0.347 0.233 -0.570 RESID 252 (E): -5.232 -0.195 -0.327 -0.005 0.577 -0.041 RESID 253 (V): 2.138 -0.655 1.995 2.241 -0.799 0.563 RESID 254 (Q): -1.999 0.020 1.620 0.005 -0.857 -0.411 RESID 255 (G): 5.130 ----- 0.414 0.417 ----- 0.737 RESID 256 (M): 3.091 -0.164 -0.876 0.632 2.802 -1.416 RESID 257 (I): -5.957 -0.365 1.030 0.481 -0.518 -1.038 RESID 258 (Q): 1.539 -0.414 0.502 1.174 -4.033 0.655 RESID 259 (L): -3.115 0.364 -0.755 -0.482 0.688 -0.299 RESID 260 (N): -2.743 -0.168 0.092 -1.017 -0.855 -1.042 RESID 261 (G): 5.526 ----- 0.630 1.518 ----- 0.815 RESID 262 (C): -2.659 0.011 0.037 -1.020 -0.572 -0.159 RESID 263 (Q): 0.096 -0.202 ----- 0.568 -1.417 0.231 RESID 264 (P): ----- -0.246 -0.113 0.983 -0.290 ----- RESID 265 (M): 3.010 -0.209 -1.169 -0.455 -0.802 0.058 RESID 266 (E): 3.034 -0.380 1.784 -0.378 0.494 -0.325 RESID 267 (I): -2.686 0.489 2.970 1.168 -0.363 -0.613 RESID 268 (K): -0.072 -0.024 0.567 1.149 -1.271 -0.510 RESID 269 (V): 3.595 -0.373 0.190 3.204 0.764 0.278 RESID 270 (L): 1.594 0.397 -1.402 -1.403 1.088 -0.197 RESID 271 (G): 6.100 ----- ----- 0.953 ----- 0.290 RESID 272 (P): ----- -0.215 ----- -0.179 -0.777 ----- RESID 273 (Y): -4.733 -0.043 0.957 -0.565 0.123 0.074 RESID 274 (T): -3.748 0.355 2.187 -0.363 2.959 -0.239 RESID 275 (F): -6.765 -0.623 -0.992 1.976 -1.403 -1.153 RESID 276 (S): 2.371 0.193 1.986 0.194 0.351 1.244 RESID 277 (I): -3.210 0.093 -1.796 1.026 -1.925 -0.323 RESID 278 (C): -2.672 0.786 -1.896 -6.163 2.925 -2.148 RESID 279 (D): -1.904 0.066 1.222 2.087 -3.411 0.609 RESID 280 (T): 5.206 0.304 0.897 -5.377 0.214 0.663 RESID 281 (S): 1.883 0.192 -0.946 2.322 0.208 0.238 RESID 282 (N): -1.312 0.403 -0.090 -2.101 0.479 0.478 RESID 283 (F): 2.800 0.256 -1.631 -6.418 -2.161 -0.113 RESID 284 (S): 5.728 0.075 0.061 0.625 0.174 -0.331 RESID 285 (D): -5.808 -0.851 1.796 2.442 -2.506 -0.099 RESID 286 (Y): -4.342 -0.524 0.741 1.708 1.273 0.792 RESID 287 (I): -1.711 0.168 -1.130 0.932 1.188 -1.495 RESID 288 (R): -3.068 0.043 -1.572 1.119 -0.842 -0.902 RESID 289 (G): -3.547 ----- 0.104 -0.292 ----- -0.078 RESID 290 (G): -3.053 ----- 0.242 -0.166 ----- 0.064 RESID 291 (I): 1.395 -0.078 1.217 0.253 -1.114 0.137 RESID 292 (V): 1.280 0.025 -0.710 -1.431 -0.762 0.207 RESID 293 (S): -2.629 -0.273 -0.103 -0.275 -0.936 -0.558 RESID 294 (Q): -0.933 -0.144 0.008 0.895 1.244 -0.590 RESID 295 (V): 1.319 -0.100 0.262 0.516 -1.231 -0.744 RESID 296 (K): -1.333 -0.175 -0.572 0.735 1.264 0.103 RESID 297 (V): 1.379 -0.003 ----- -0.363 1.926 0.302 RESID 298 (P): ----- 0.029 0.049 -1.234 0.279 ----- RESID 299 (K): 0.949 0.096 ----- 0.050 -0.905 0.404 RESID 300 (K): -0.629 -0.159 -0.014 1.149 -0.863 0.026 RESID 301 (I): 4.116 0.469 ----- -0.483 2.421 -0.140 RESID 302 (S): -6.700 -0.376 -0.406 0.191 -1.047 -0.426 RESID 303 (F): -0.753 -0.099 ----- -4.838 -1.354 -0.587 RESID 304 (K): ----- 0.102 0.651 0.013 0.635 ----- RESID 305 (S): 0.281 -0.014 -1.004 -0.161 0.091 -0.090 RESID 306 (L): 0.316 0.087 ----- -0.204 -0.492 -0.134 RESID 307 (P): ----- 0.049 0.401 -0.605 -0.063 ----- RESID 308 (A): 2.831 -0.264 1.833 1.596 -2.325 0.814 RESID 309 (S): -2.081 -0.163 -0.568 0.353 0.115 -0.184 RESID 310 (L): -1.232 0.091 0.927 -0.115 3.321 -0.401 RESID 311 (V): -0.166 -0.442 -0.270 1.551 -2.139 -0.125 DATA CS_STAT_INFO N RMS: 3.185 ppm Count: 103 Average Difference: 0.341 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 120 Average Difference: 0.025 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 100 Average Difference: -0.041 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.650 ppm Count: 110 Average Difference: -0.047 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 1.431 ppm Count: 100 Average Difference: 0.145 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 103 Average Difference: 0.130 +/- 0.616 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 122.869 -2.570 RESID 202 (F): HA 4.610 4.610 3.993 0.617 RESID 202 (F): C 176.200 176.200 177.686 -1.486 RESID 202 (F): CA 57.800 57.800 61.982 -4.182 RESID 202 (F): CB 39.500 39.500 37.121 2.379 RESID 202 (F): H 8.290 8.290 8.150 0.140 RESID 203 (G): N 110.325 110.325 105.794 4.531 RESID 203 (G): C 174.300 174.300 175.017 -0.717 RESID 203 (G): CA 45.400 45.400 46.419 -1.019 RESID 203 (G): H 8.264 8.264 8.253 0.011 RESID 204 (E): N 120.500 120.500 119.646 0.854 RESID 204 (E): HA 4.280 4.280 4.123 0.157 RESID 204 (E): C 176.500 176.500 179.037 -2.537 RESID 204 (E): CA 56.600 56.600 58.334 -1.734 RESID 204 (E): CB 30.500 30.500 29.617 0.883 RESID 204 (E): H 8.390 8.390 8.423 -0.033 RESID 205 (E): N 121.326 121.326 117.674 3.652 RESID 205 (E): HA 4.230 4.230 4.167 0.063 RESID 205 (E): C 176.300 176.300 176.257 0.043 RESID 205 (E): CA 56.700 56.700 57.866 -1.166 RESID 205 (E): CB 30.200 30.200 29.774 0.426 RESID 205 (E): H 8.510 8.510 8.242 0.268 RESID 206 (M): N 121.575 121.575 119.564 2.011 RESID 206 (M): HA 4.430 4.430 4.494 -0.064 RESID 206 (M): C 175.700 175.700 174.874 0.826 RESID 206 (M): CA 55.600 55.600 55.619 -0.019 RESID 206 (M): CB 33.000 33.000 33.079 -0.079 RESID 206 (M): H 8.280 8.280 7.392 0.888 RESID 207 (V): N 122.300 122.300 125.801 -3.501 RESID 207 (V): HA 4.090 4.090 4.332 -0.242 RESID 207 (V): C 175.900 175.900 175.650 0.250 RESID 207 (V): CA 62.300 62.300 60.689 1.611 RESID 207 (V): CB 32.800 32.800 34.232 -1.432 RESID 207 (V): H 8.130 8.130 8.644 -0.514 RESID 208 (L): N 126.441 126.441 129.312 -2.871 RESID 208 (L): HA 4.450 4.450 4.463 -0.013 RESID 208 (L): C 177.300 177.300 177.157 0.143 RESID 208 (L): CA 55.000 55.000 54.702 0.298 RESID 208 (L): CB 42.400 42.400 40.372 2.028 RESID 208 (L): H 8.362 8.362 8.957 -0.595 RESID 209 (T): N 114.752 114.752 118.581 -3.829 RESID 209 (T): HA 4.350 4.350 4.186 0.164 RESID 209 (T): C 174.200 174.200 174.467 -0.267 RESID 209 (T): CA 61.600 61.600 62.588 -0.988 RESID 209 (T): CB 69.925 69.925 67.366 2.559 RESID 209 (T): H 8.087 8.087 8.423 -0.336 RESID 210 (D): N 122.500 122.500 121.992 0.508 RESID 210 (D): HA 4.640 4.640 4.414 0.226 RESID 210 (D): C 176.500 176.500 176.365 0.135 RESID 210 (D): CA 54.300 54.300 56.327 -2.027 RESID 210 (D): CB 41.400 41.400 41.171 0.229 RESID 210 (D): H 8.324 8.324 8.212 0.112 RESID 211 (S): N 116.300 116.300 116.908 -0.608 RESID 211 (S): HA 4.430 4.430 4.226 0.204 RESID 211 (S): C 174.700 174.700 173.957 0.743 RESID 211 (S): CA 58.600 58.600 58.487 0.113 RESID 211 (S): CB 63.700 63.700 62.563 1.137 RESID 211 (S): H 8.295 8.295 8.269 0.026 RESID 212 (N): N 120.626 120.626 124.381 -3.755 RESID 212 (N): HA 4.730 4.730 4.428 0.302 RESID 212 (N): C 175.800 175.800 176.591 -0.791 RESID 212 (N): CA 53.600 53.600 55.001 -1.401 RESID 212 (N): CB 39.000 39.000 38.634 0.366 RESID 212 (N): H 8.500 8.500 8.276 0.224 RESID 213 (G): N 108.767 108.767 114.519 -5.752 RESID 213 (G): C 174.100 174.100 174.595 -0.495 RESID 213 (G): CA 45.400 45.400 44.866 0.534 RESID 213 (G): H 8.278 8.278 8.706 -0.428 RESID 214 (E): N 120.375 120.375 123.842 -3.467 RESID 214 (E): HA 4.270 4.270 4.357 -0.087 RESID 214 (E): C 176.300 176.300 175.248 1.052 RESID 214 (E): CA 56.400 56.400 55.856 0.544 RESID 214 (E): CB 30.500 30.500 28.828 1.672 RESID 214 (E): H 8.207 8.207 7.956 0.251 RESID 215 (Q): N 122.350 122.350 123.383 -1.033 RESID 215 (Q): HA 4.590 4.590 4.752 -0.162 RESID 215 (Q): CA 53.600 53.600 52.580 1.020 RESID 215 (Q): CB 28.870 28.870 30.013 -1.143 RESID 215 (Q): H 8.410 8.410 7.768 0.642 RESID 216 (P): HA 4.430 4.430 4.481 -0.051 RESID 216 (P): C 176.700 176.700 175.788 0.912 RESID 216 (P): CA 62.800 62.800 62.338 0.462 RESID 216 (P): CB 32.700 32.700 31.601 1.099 RESID 217 (L): N 124.300 124.300 127.268 -2.968 RESID 217 (L): HA 4.500 4.500 4.337 0.163 RESID 217 (L): C 176.200 176.200 175.763 0.437 RESID 217 (L): CA 55.300 55.300 55.971 -0.671 RESID 217 (L): CB 42.980 42.980 42.302 0.678 RESID 217 (L): H 8.570 8.570 8.978 -0.408 RESID 218 (S): N 115.300 115.300 121.771 -6.471 RESID 218 (S): HA 5.790 5.790 5.763 0.027 RESID 218 (S): C 172.900 172.900 172.987 -0.087 RESID 218 (S): CA 57.200 57.200 56.685 0.515 RESID 218 (S): CB 67.300 67.300 66.222 1.078 RESID 218 (S): H 8.260 8.260 8.296 -0.036 RESID 219 (A): N 123.275 123.275 124.765 -1.490 RESID 219 (A): HA 4.780 4.780 4.759 0.021 RESID 219 (A): C 175.300 175.300 175.325 -0.025 RESID 219 (A): CA 51.200 51.200 50.918 0.282 RESID 219 (A): CB 22.900 22.900 22.563 0.337 RESID 219 (A): H 9.353 9.353 9.267 0.086 RESID 220 (M): N 118.970 118.970 120.738 -1.768 RESID 220 (M): HA 5.080 5.080 4.767 0.313 RESID 220 (M): C 176.300 176.300 176.072 0.228 RESID 220 (M): CA 54.700 54.700 56.240 -1.540 RESID 220 (M): CB 32.900 32.900 33.885 -0.985 RESID 220 (M): H 8.748 8.748 8.562 0.186 RESID 221 (V): N 124.211 124.211 124.306 -0.095 RESID 221 (V): HA 3.920 3.920 4.043 -0.123 RESID 221 (V): C 175.100 175.100 175.554 -0.454 RESID 221 (V): CA 64.000 64.000 62.803 1.197 RESID 221 (V): CB 33.500 33.500 31.383 2.117 RESID 221 (V): H 8.114 8.114 8.845 -0.731 RESID 222 (S): N 119.075 119.075 124.246 -5.171 RESID 222 (S): HA 4.720 4.720 4.476 0.244 RESID 222 (S): C 173.600 173.600 174.243 -0.643 RESID 222 (S): CA 58.200 58.200 60.473 -2.273 RESID 222 (S): CB 65.700 65.700 64.084 1.616 RESID 222 (S): H 9.344 9.344 9.091 0.253 RESID 223 (M): N 119.367 119.367 117.975 1.392 RESID 223 (M): HA 4.040 4.040 4.701 -0.661 RESID 223 (M): C 173.100 173.100 173.736 -0.636 RESID 223 (M): CA 55.100 55.100 54.834 0.266 RESID 223 (M): CB 32.700 32.700 36.100 -3.400 RESID 223 (M): H 7.450 7.450 7.736 -0.286 RESID 224 (V): N 121.000 121.000 120.941 0.059 RESID 224 (V): HA 4.650 4.650 4.356 0.294 RESID 224 (V): C 175.600 175.600 175.843 -0.243 RESID 224 (V): CA 61.900 61.900 60.340 1.560 RESID 224 (V): CB 34.491 34.491 34.287 0.204 RESID 224 (V): H 5.910 5.910 8.295 -2.385 RESID 225 (T): N 115.726 115.726 119.201 -3.475 RESID 225 (T): HA 4.250 4.250 4.538 -0.288 RESID 225 (T): C 173.600 173.600 174.636 -1.036 RESID 225 (T): CA 60.900 60.900 60.679 0.221 RESID 225 (T): CB 70.700 70.700 69.630 1.070 RESID 225 (T): H 8.435 8.435 9.108 -0.673 RESID 226 (K): N 122.675 122.675 127.944 -5.269 RESID 226 (K): HA 4.290 4.290 4.153 0.137 RESID 226 (K): C 174.200 174.200 175.209 -1.009 RESID 226 (K): CA 54.700 54.700 56.520 -1.820 RESID 226 (K): CB 32.100 32.100 31.630 0.470 RESID 226 (K): H 8.286 8.286 8.803 -0.517 RESID 227 (D): N 123.841 123.841 121.798 2.043 RESID 227 (D): HA 4.400 4.400 4.808 -0.408 RESID 227 (D): C 172.100 172.100 174.057 -1.957 RESID 227 (D): CA 52.800 52.800 52.212 0.588 RESID 227 (D): CB 43.400 43.400 44.679 -1.279 RESID 227 (D): H 8.387 8.387 8.412 -0.025 RESID 228 (N): N 113.926 113.926 117.810 -3.884 RESID 228 (N): HA 5.290 5.290 5.406 -0.116 RESID 228 (N): CA 48.600 48.600 50.430 -1.830 RESID 228 (N): CB 39.500 39.500 40.041 -0.541 RESID 228 (N): H 8.812 8.812 8.355 0.457 RESID 229 (P): HA 4.680 4.680 4.866 -0.186 RESID 229 (P): C 175.700 175.700 176.012 -0.312 RESID 229 (P): CA 63.500 63.500 62.853 0.647 RESID 229 (P): CB 35.200 35.200 32.764 2.436 RESID 230 (G): N 105.741 105.741 109.072 -3.331 RESID 230 (G): C 173.200 173.200 172.800 0.400 RESID 230 (G): CA 46.500 46.500 44.639 1.861 RESID 230 (G): H 8.480 8.480 8.798 -0.318 RESID 231 (V): N 121.525 121.525 124.039 -2.514 RESID 231 (V): HA 4.220 4.220 5.472 -1.252 RESID 231 (V): C 175.800 175.800 174.244 1.556 RESID 231 (V): CA 62.500 62.500 59.087 3.413 RESID 231 (V): CB 33.400 33.400 35.197 -1.797 RESID 231 (V): H 8.178 8.178 8.405 -0.227 RESID 232 (V): N 131.550 131.550 125.336 6.214 RESID 232 (V): HA 4.510 4.510 5.165 -0.655 RESID 232 (V): C 174.500 174.500 173.968 0.532 RESID 232 (V): CA 60.600 60.600 59.168 1.432 RESID 232 (V): CB 32.477 32.477 36.336 -3.859 RESID 232 (V): H 9.260 9.260 9.608 -0.348 RESID 233 (T): N 121.082 121.082 120.898 0.184 RESID 233 (T): HA 4.920 4.920 5.468 -0.548 RESID 233 (T): C 174.900 174.900 174.754 0.146 RESID 233 (T): CA 61.400 61.400 61.863 -0.463 RESID 233 (T): CB 70.300 70.300 70.072 0.228 RESID 233 (T): H 8.702 8.702 9.149 -0.447 RESID 234 (C): N 125.711 125.711 123.528 2.183 RESID 234 (C): HA 5.070 5.070 5.008 0.062 RESID 234 (C): C 173.700 173.700 174.152 -0.452 RESID 234 (C): CA 59.200 59.200 57.530 1.670 RESID 234 (C): CB 29.900 29.900 29.831 0.069 RESID 234 (C): H 8.962 8.962 9.234 -0.272 RESID 235 (L): N 122.311 122.311 122.314 -0.003 RESID 235 (L): HA 4.030 4.030 4.252 -0.222 RESID 235 (L): C 177.000 177.000 178.111 -1.111 RESID 235 (L): CA 56.000 56.000 55.972 0.028 RESID 235 (L): CB 43.130 43.130 42.882 0.248 RESID 235 (L): H 8.213 8.213 8.812 -0.599 RESID 236 (D): N 122.000 122.000 125.653 -3.653 RESID 236 (D): HA 4.020 4.020 3.404 0.616 RESID 236 (D): C 175.600 175.600 176.777 -1.177 RESID 236 (D): CA 55.400 55.400 56.605 -1.205 RESID 236 (D): CB 39.300 39.300 40.708 -1.408 RESID 236 (D): H 8.410 8.410 8.893 -0.483 RESID 237 (E): N 114.911 114.911 117.176 -2.265 RESID 237 (E): HA 3.540 3.540 4.123 -0.583 RESID 237 (E): C 175.400 175.400 175.852 -0.452 RESID 237 (E): CA 57.600 57.600 58.165 -0.565 RESID 237 (E): CB 28.300 28.300 29.252 -0.952 RESID 237 (E): H 7.655 7.655 8.457 -0.802 RESID 238 (A): N 121.026 121.026 122.946 -1.920 RESID 238 (A): HA 4.380 4.380 4.405 -0.025 RESID 238 (A): C 176.100 176.100 176.313 -0.213 RESID 238 (A): CA 51.900 51.900 51.033 0.867 RESID 238 (A): CB 20.300 20.300 18.660 1.640 RESID 238 (A): H 7.467 7.467 7.513 -0.046 RESID 239 (R): N 119.941 119.941 126.218 -6.277 RESID 239 (R): HA 4.000 4.000 3.999 0.001 RESID 239 (R): C 177.500 177.500 176.593 0.907 RESID 239 (R): CA 55.900 55.900 55.774 0.126 RESID 239 (R): CB 29.600 29.600 29.505 0.095 RESID 239 (R): H 8.135 8.135 8.102 0.033 RESID 240 (H): N 120.575 120.575 122.708 -2.133 RESID 240 (H): HA 4.020 4.020 3.868 0.152 RESID 240 (H): C 175.700 175.700 175.494 0.206 RESID 240 (H): CA 57.300 57.300 56.175 1.125 RESID 240 (H): CB 29.059 29.059 28.643 0.416 RESID 240 (H): H 7.086 7.086 7.509 -0.423 RESID 241 (G): N 106.882 106.882 107.177 -0.295 RESID 241 (G): C 175.400 175.400 174.871 0.529 RESID 241 (G): CA 45.600 45.600 44.953 0.647 RESID 241 (G): H 8.028 8.028 7.322 0.706 RESID 242 (F): N 123.975 123.975 119.315 4.660 RESID 242 (F): HA 4.670 4.670 4.810 -0.140 RESID 242 (F): C 175.100 175.100 176.288 -1.188 RESID 242 (F): CA 54.200 54.200 55.506 -1.306 RESID 242 (F): CB 39.300 39.300 39.815 -0.515 RESID 242 (F): H 10.751 10.751 8.500 2.251 RESID 243 (E): N 119.167 119.167 122.132 -2.965 RESID 243 (E): HA 4.690 4.690 4.657 0.033 RESID 243 (E): C 175.800 175.800 176.591 -0.791 RESID 243 (E): CA 54.400 54.400 54.259 0.141 RESID 243 (E): CB 33.100 33.100 31.875 1.225 RESID 243 (E): H 8.858 8.858 8.446 0.412 RESID 244 (T): N 120.197 120.197 117.176 3.021 RESID 244 (T): HA 3.760 3.760 4.173 -0.413 RESID 244 (T): C 175.300 175.300 175.601 -0.301 RESID 244 (T): CA 65.700 65.700 64.704 0.995 RESID 244 (T): CB 69.300 69.300 68.642 0.658 RESID 244 (T): H 8.982 8.982 8.509 0.473 RESID 245 (G): N 117.026 117.026 117.424 -0.398 RESID 245 (G): C 174.500 174.500 174.046 0.454 RESID 245 (G): CA 44.477 44.477 44.601 -0.124 RESID 245 (G): H 8.582 8.582 9.197 -0.615 RESID 246 (D): N 121.025 121.025 121.070 -0.045 RESID 246 (D): HA 4.510 4.510 4.643 -0.133 RESID 246 (D): C 174.100 174.100 174.639 -0.539 RESID 246 (D): CA 55.300 55.300 53.505 1.795 RESID 246 (D): CB 41.300 41.300 42.515 -1.215 RESID 246 (D): H 7.966 7.966 7.988 -0.022 RESID 247 (F): N 117.867 117.867 118.115 -0.248 RESID 247 (F): HA 5.160 5.160 5.252 -0.092 RESID 247 (F): C 176.500 176.500 175.236 1.264 RESID 247 (F): CA 56.300 56.300 56.850 -0.550 RESID 247 (F): CB 41.730 41.730 41.358 0.372 RESID 247 (F): H 8.770 8.770 8.742 0.028 RESID 248 (V): N 110.667 110.667 118.730 -8.063 RESID 248 (V): HA 5.370 5.370 5.021 0.349 RESID 248 (V): C 175.200 175.200 174.351 0.849 RESID 248 (V): CA 58.000 58.000 59.152 -1.152 RESID 248 (V): CB 35.765 35.765 35.469 0.296 RESID 248 (V): H 8.717 8.717 9.090 -0.373 RESID 249 (S): N 112.426 112.426 115.683 -3.257 RESID 249 (S): HA 4.740 4.740 5.057 -0.317 RESID 249 (S): C 172.500 172.500 173.224 -0.724 RESID 249 (S): CA 56.500 56.500 56.453 0.047 RESID 249 (S): CB 65.700 65.700 66.892 -1.192 RESID 249 (S): H 8.447 8.447 8.945 -0.498 RESID 250 (F): N 119.556 119.556 121.592 -2.036 RESID 250 (F): HA 5.740 5.740 5.315 0.425 RESID 250 (F): C 175.400 175.400 176.115 -0.715 RESID 250 (F): CA 57.100 57.100 57.299 -0.199 RESID 250 (F): CB 43.600 43.600 41.866 1.734 RESID 250 (F): H 8.497 8.497 8.507 -0.010 RESID 251 (S): N 113.070 113.070 117.395 -4.325 RESID 251 (S): HA 4.790 4.790 4.842 -0.052 RESID 251 (S): C 173.300 173.300 174.075 -0.775 RESID 251 (S): CA 57.900 57.900 57.237 0.663 RESID 251 (S): CB 66.300 66.300 65.872 0.428 RESID 251 (S): H 8.840 8.840 9.520 -0.680 RESID 252 (E): N 112.900 112.900 119.346 -6.446 RESID 252 (E): HA 3.800 3.800 3.959 -0.159 RESID 252 (E): C 175.100 175.100 175.355 -0.255 RESID 252 (E): CA 57.900 57.900 57.409 0.491 RESID 252 (E): CB 27.500 27.500 26.713 0.787 RESID 252 (E): H 8.844 8.844 8.970 -0.126 RESID 253 (V): N 121.850 121.850 120.214 1.636 RESID 253 (V): HA 3.430 3.430 4.001 -0.571 RESID 253 (V): C 177.600 177.600 175.483 2.117 RESID 253 (V): CA 65.300 65.300 63.027 2.273 RESID 253 (V): CB 31.700 31.700 32.480 -0.780 RESID 253 (V): H 9.496 9.496 9.147 0.349 RESID 254 (Q): N 124.200 124.200 125.866 -1.666 RESID 254 (Q): HA 4.500 4.500 4.440 0.060 RESID 254 (Q): C 178.100 178.100 176.784 1.316 RESID 254 (Q): CA 54.800 54.800 54.516 0.284 RESID 254 (Q): CB 28.900 28.900 30.101 -1.201 RESID 254 (Q): H 8.332 8.332 8.239 0.093 RESID 255 (G): N 116.625 116.625 110.540 6.085 RESID 255 (G): C 175.200 175.200 175.115 0.085 RESID 255 (G): CA 46.500 46.500 46.245 0.255 RESID 255 (G): H 9.548 9.548 8.741 0.807 RESID 256 (M): N 127.475 127.475 124.154 3.321 RESID 256 (M): HA 4.440 4.440 4.517 -0.077 RESID 256 (M): C 176.500 176.500 176.791 -0.291 RESID 256 (M): CA 54.500 54.500 55.016 -0.516 RESID 256 (M): CB 34.200 34.200 30.822 3.378 RESID 256 (M): H 6.530 6.530 7.841 -1.311 RESID 257 (I): N 114.067 114.067 118.326 -4.259 RESID 257 (I): HA 3.670 3.670 3.846 -0.176 RESID 257 (I): C 178.100 178.100 177.105 0.995 RESID 257 (I): CA 63.700 63.700 63.904 -0.204 RESID 257 (I): CB 37.200 37.200 37.797 -0.597 RESID 257 (I): H 7.603 7.603 8.442 -0.839 RESID 258 (Q): N 121.541 121.541 119.380 2.161 RESID 258 (Q): HA 3.640 3.640 3.981 -0.341 RESID 258 (Q): C 177.800 177.800 177.604 0.196 RESID 258 (Q): CA 59.600 59.600 59.137 0.463 RESID 258 (Q): CB 24.312 24.312 28.044 -3.732 RESID 258 (Q): H 8.412 8.412 8.345 0.067 RESID 259 (L): N 113.497 113.497 117.367 -3.870 RESID 259 (L): HA 3.950 3.950 3.569 0.381 RESID 259 (L): C 178.100 178.100 179.300 -1.200 RESID 259 (L): CA 56.200 56.200 57.312 -1.113 RESID 259 (L): CB 41.859 41.859 40.945 0.914 RESID 259 (L): H 7.100 7.100 7.447 -0.347 RESID 260 (N): N 115.282 115.282 117.874 -2.592 RESID 260 (N): HA 4.620 4.620 4.758 -0.138 RESID 260 (N): C 177.200 177.200 177.264 -0.064 RESID 260 (N): CA 54.300 54.300 55.401 -1.101 RESID 260 (N): CB 37.659 37.659 38.510 -0.850 RESID 260 (N): H 7.084 7.084 7.650 -0.566 RESID 261 (G): N 110.497 110.497 104.622 5.875 RESID 261 (G): C 174.900 174.900 173.712 1.188 RESID 261 (G): CA 45.900 45.900 44.281 1.619 RESID 261 (G): H 8.588 8.588 7.973 0.615 RESID 262 (C): N 116.756 116.756 120.171 -3.415 RESID 262 (C): HA 4.570 4.570 4.534 0.036 RESID 262 (C): C 175.100 175.100 174.827 0.273 RESID 262 (C): CA 58.000 58.000 58.485 -0.485 RESID 262 (C): CB 29.030 29.030 29.400 -0.370 RESID 262 (C): H 7.403 7.403 7.526 -0.123 RESID 263 (Q): N 122.456 122.456 126.822 -4.366 RESID 263 (Q): HA 4.450 4.450 4.388 0.062 RESID 263 (Q): CA 54.900 54.900 55.129 -0.229 RESID 263 (Q): CB 27.300 27.300 28.159 -0.859 RESID 263 (Q): H 8.670 8.670 8.446 0.224 RESID 264 (P): HA 4.540 4.540 4.662 -0.122 RESID 264 (P): C 176.000 176.000 176.119 -0.119 RESID 264 (P): CA 63.800 63.800 62.931 0.869 RESID 264 (P): CB 32.200 32.200 32.469 -0.269 RESID 265 (M): N 121.911 121.911 119.513 2.398 RESID 265 (M): HA 4.960 4.960 5.050 -0.090 RESID 265 (M): C 173.600 173.600 175.186 -1.586 RESID 265 (M): CA 53.900 53.900 52.977 0.923 RESID 265 (M): CB 36.100 36.100 35.221 0.879 RESID 265 (M): H 9.112 9.112 9.025 0.087 RESID 266 (E): N 125.641 125.641 122.068 3.573 RESID 266 (E): HA 3.850 3.850 4.326 -0.476 RESID 266 (E): C 177.800 177.800 175.952 1.848 RESID 266 (E): CA 55.800 55.800 55.912 -0.112 RESID 266 (E): CB 30.594 30.594 30.245 0.349 RESID 266 (E): H 8.368 8.368 8.647 -0.279 RESID 267 (I): N 117.256 117.256 120.417 -3.161 RESID 267 (I): HA 5.440 5.440 4.944 0.496 RESID 267 (I): C 177.000 177.000 173.888 3.112 RESID 267 (I): CA 59.400 59.400 58.422 0.978 RESID 267 (I): CB 41.577 41.577 42.046 -0.469 RESID 267 (I): H 7.952 7.952 8.529 -0.577 RESID 268 (K): N 121.375 121.375 122.408 -1.033 RESID 268 (K): HA 4.670 4.670 4.753 -0.083 RESID 268 (K): C 175.600 175.600 175.923 -0.323 RESID 268 (K): CA 55.800 55.800 54.516 1.284 RESID 268 (K): CB 34.000 34.000 34.060 -0.060 RESID 268 (K): H 7.924 7.924 8.751 -0.827 RESID 269 (V): N 126.326 126.326 122.685 3.641 RESID 269 (V): HA 3.940 3.940 4.222 -0.282 RESID 269 (V): C 175.800 175.800 175.286 0.514 RESID 269 (V): CA 65.500 65.500 62.892 2.608 RESID 269 (V): CB 31.800 31.800 30.927 0.873 RESID 269 (V): H 8.903 8.903 8.109 0.794 RESID 270 (L): N 129.100 129.100 127.375 1.725 RESID 270 (L): HA 4.570 4.570 4.190 0.380 RESID 270 (L): C 176.300 176.300 177.719 -1.419 RESID 270 (L): CA 54.800 54.800 55.998 -1.198 RESID 270 (L): CB 43.300 43.300 42.196 1.104 RESID 270 (L): H 8.094 8.094 8.384 -0.290 RESID 271 (G): N 109.811 109.811 103.726 6.085 RESID 271 (G): CA 45.000 45.000 44.552 0.448 RESID 271 (G): H 8.155 8.155 7.924 0.231 RESID 272 (P): HA 4.010 4.010 4.224 -0.214 RESID 272 (P): CA 64.200 64.200 64.564 -0.364 RESID 272 (P): CB 31.512 31.512 31.890 -0.379 RESID 273 (Y): N 110.250 110.250 114.680 -4.430 RESID 273 (Y): HA 5.070 5.070 4.925 0.145 RESID 273 (Y): C 175.700 175.700 174.743 0.957 RESID 273 (Y): CA 56.500 56.500 56.513 -0.013 RESID 273 (Y): CB 39.900 39.900 39.375 0.525 RESID 273 (Y): H 8.286 8.286 8.145 0.141 RESID 274 (T): N 109.652 109.652 115.518 -5.866 RESID 274 (T): HA 5.990 5.990 5.548 0.442 RESID 274 (T): C 175.400 175.400 173.441 1.959 RESID 274 (T): CA 59.500 59.500 60.645 -1.145 RESID 274 (T): CB 73.400 73.400 71.068 2.332 RESID 274 (T): H 7.322 7.322 7.327 -0.005 RESID 275 (F): N 117.511 117.511 125.250 -7.739 RESID 275 (F): HA 5.230 5.230 5.749 -0.519 RESID 275 (F): C 171.600 171.600 172.748 -1.148 RESID 275 (F): CA 56.600 56.600 54.476 2.124 RESID 275 (F): CB 41.400 41.400 43.118 -1.718 RESID 275 (F): H 8.450 8.450 9.498 -1.048 RESID 276 (S): N 116.875 116.875 114.863 2.012 RESID 276 (S): HA 5.750 5.750 5.577 0.173 RESID 276 (S): C 175.000 175.000 173.325 1.675 RESID 276 (S): CA 56.400 56.400 56.100 0.300 RESID 276 (S): CB 66.700 66.700 66.179 0.521 RESID 276 (S): H 10.234 10.234 8.881 1.353 RESID 277 (I): N 112.382 112.382 114.111 -1.729 RESID 277 (I): HA 4.880 4.880 4.753 0.127 RESID 277 (I): C 174.700 174.700 176.263 -1.563 RESID 277 (I): CA 59.900 59.900 59.195 0.705 RESID 277 (I): CB 39.400 39.400 40.849 -1.450 RESID 277 (I): H 8.372 8.372 8.819 -0.447 RESID 278 (C): N 117.170 117.170 117.197 -0.027 RESID 278 (C): HA 4.870 4.870 4.337 0.533 RESID 278 (C): C 172.700 172.700 174.655 -1.955 RESID 278 (C): CA 56.100 56.100 59.814 -3.714 RESID 278 (C): CB 30.859 30.859 28.116 2.743 RESID 278 (C): H 6.890 6.890 8.678 -1.788 RESID 279 (D): N 117.241 117.241 120.477 -3.236 RESID 279 (D): HA 4.680 4.680 4.980 -0.300 RESID 279 (D): C 177.200 177.200 176.953 0.247 RESID 279 (D): CA 55.700 55.700 52.794 2.906 RESID 279 (D): CB 40.000 40.000 41.969 -1.969 RESID 279 (D): H 8.387 8.387 8.047 0.340 RESID 280 (T): N 121.511 121.511 119.250 2.261 RESID 280 (T): HA 3.270 3.270 2.971 0.299 RESID 280 (T): C 176.400 176.400 176.203 0.197 RESID 280 (T): CA 60.300 60.300 64.912 -4.612 RESID 280 (T): CB 68.600 68.600 68.767 -0.167 RESID 280 (T): H 8.845 8.845 8.302 0.543 RESID 281 (S): N 118.311 118.311 116.679 1.632 RESID 281 (S): HA 4.290 4.290 4.184 0.106 RESID 281 (S): C 174.300 174.300 174.881 -0.581 RESID 281 (S): CA 62.900 62.900 61.234 1.665 RESID 281 (S): CB 63.000 63.000 62.577 0.423 RESID 281 (S): H 8.302 8.302 8.903 -0.601 RESID 282 (N): N 116.341 116.341 117.692 -1.351 RESID 282 (N): HA 5.020 5.020 4.567 0.453 RESID 282 (N): C 175.700 175.700 175.205 0.495 RESID 282 (N): CA 52.300 52.300 54.421 -2.121 RESID 282 (N): CB 39.100 39.100 38.817 0.283 RESID 282 (N): H 8.177 8.177 7.753 0.424 RESID 283 (F): N 121.126 121.126 118.842 2.284 RESID 283 (F): HA 4.760 4.760 4.799 -0.039 RESID 283 (F): C 174.800 174.800 175.916 -1.116 RESID 283 (F): CA 53.000 53.000 58.406 -5.406 RESID 283 (F): CB 37.747 37.747 39.568 -1.821 RESID 283 (F): H 7.602 7.602 7.991 -0.389 RESID 284 (S): N 115.267 115.267 111.860 3.407 RESID 284 (S): HA 4.540 4.540 4.455 0.085 RESID 284 (S): C 172.200 172.200 172.162 0.038 RESID 284 (S): CA 59.200 59.200 57.931 1.269 RESID 284 (S): CB 63.800 63.800 63.031 0.770 RESID 284 (S): H 8.080 8.080 8.220 -0.141 RESID 285 (D): N 117.352 117.352 123.388 -6.036 RESID 285 (D): HA 4.130 4.130 4.962 -0.832 RESID 285 (D): C 176.100 176.100 174.716 1.384 RESID 285 (D): CA 55.700 55.700 53.623 2.077 RESID 285 (D): CB 40.700 40.700 42.204 -1.504 RESID 285 (D): H 7.902 7.902 8.492 -0.590 RESID 286 (Y): N 121.600 121.600 124.565 -2.965 RESID 286 (Y): HA 3.870 3.870 4.589 -0.719 RESID 286 (Y): C 175.100 175.100 175.545 -0.445 RESID 286 (Y): CA 61.200 61.200 59.402 1.798 RESID 286 (Y): CB 39.900 39.900 39.181 0.720 RESID 286 (Y): H 9.200 9.200 8.747 0.453 RESID 287 (I): N 126.000 126.000 128.027 -2.027 RESID 287 (I): HA 4.040 4.040 4.162 -0.122 RESID 287 (I): C 173.800 173.800 176.020 -2.220 RESID 287 (I): CA 63.100 63.100 62.719 0.381 RESID 287 (I): CB 40.982 40.982 39.327 1.655 RESID 287 (I): H 7.180 7.180 8.796 -1.616 RESID 288 (R): N 111.075 111.075 115.902 -4.827 RESID 288 (R): HA 4.510 4.510 4.530 -0.020 RESID 288 (R): C 173.800 173.800 174.984 -1.184 RESID 288 (R): CA 56.000 56.000 55.552 0.448 RESID 288 (R): CB 31.000 31.000 32.354 -1.354 RESID 288 (R): H 6.310 6.310 7.190 -0.880 RESID 289 (G): N 105.011 105.011 107.104 -2.093 RESID 289 (G): C 174.000 174.000 173.957 0.043 RESID 289 (G): CA 44.900 44.900 45.433 -0.533 RESID 289 (G): H 8.540 8.540 8.790 -0.250 RESID 290 (G): N 105.652 105.652 107.893 -2.241 RESID 290 (G): C 173.400 173.400 173.271 0.129 RESID 290 (G): CA 44.600 44.600 44.814 -0.214 RESID 290 (G): H 8.172 8.172 8.005 0.167 RESID 291 (I): N 126.175 126.175 124.575 1.600 RESID 291 (I): HA 4.930 4.930 4.893 0.037 RESID 291 (I): C 175.400 175.400 174.156 1.244 RESID 291 (I): CA 60.500 60.500 60.324 0.176 RESID 291 (I): CB 40.912 40.912 41.590 -0.678 RESID 291 (I): H 9.396 9.396 9.272 0.124 RESID 292 (V): N 127.800 127.800 127.936 -0.136 RESID 292 (V): HA 4.960 4.960 4.947 0.013 RESID 292 (V): C 173.100 173.100 173.749 -0.649 RESID 292 (V): CA 57.800 57.800 59.252 -1.452 RESID 292 (V): CB 34.350 34.350 35.156 -0.806 RESID 292 (V): H 9.432 9.432 9.285 0.147 RESID 293 (S): N 120.970 120.970 124.583 -3.613 RESID 293 (S): HA 5.380 5.380 5.693 -0.313 RESID 293 (S): C 173.300 173.300 172.975 0.325 RESID 293 (S): CA 56.700 56.700 56.446 0.254 RESID 293 (S): CB 66.000 66.000 66.355 -0.355 RESID 293 (S): H 8.620 8.620 9.245 -0.625 RESID 294 (Q): N 122.400 122.400 123.299 -0.899 RESID 294 (Q): HA 4.250 4.250 4.475 -0.225 RESID 294 (Q): C 175.600 175.600 175.608 -0.008 RESID 294 (Q): CA 56.200 56.200 55.311 0.889 RESID 294 (Q): CB 30.700 30.700 29.570 1.130 RESID 294 (Q): H 8.400 8.400 9.054 -0.654 RESID 295 (V): N 124.450 124.450 122.543 1.907 RESID 295 (V): HA 4.110 4.110 4.173 -0.063 RESID 295 (V): C 175.500 175.500 175.152 0.348 RESID 295 (V): CA 61.400 61.400 60.693 0.708 RESID 295 (V): CB 33.600 33.600 33.012 0.588 RESID 295 (V): H 8.584 8.584 9.267 -0.683 RESID 296 (K): N 126.326 126.326 127.515 -1.189 RESID 296 (K): HA 4.350 4.350 4.299 0.051 RESID 296 (K): C 175.800 175.800 175.827 -0.027 RESID 296 (K): CA 55.700 55.700 55.534 0.166 RESID 296 (K): CB 32.300 32.300 31.298 1.002 RESID 296 (K): H 8.504 8.504 8.506 -0.002 RESID 297 (V): N 123.000 123.000 122.223 0.777 RESID 297 (V): HA 4.280 4.280 4.590 -0.310 RESID 297 (V): CA 59.500 59.500 58.045 1.455 RESID 297 (V): CB 32.600 32.600 31.056 1.544 RESID 297 (V): H 8.033 8.033 7.843 0.190 RESID 298 (P): HA 4.310 4.310 4.334 -0.024 RESID 298 (P): C 176.600 176.600 176.964 -0.364 RESID 298 (P): CA 63.100 63.100 63.559 -0.459 RESID 298 (P): CB 32.100 32.100 31.615 0.485 RESID 299 (K): N 121.600 121.600 121.648 -0.048 RESID 299 (K): HA 4.300 4.300 4.086 0.214 RESID 299 (K): CA 56.300 56.300 57.150 -0.850 RESID 299 (K): CB 32.167 32.167 31.698 0.469 RESID 299 (K): H 8.270 8.270 8.063 0.207 RESID 300 (K): N 121.600 121.600 123.060 -1.460 RESID 300 (K): HA 4.300 4.300 4.561 -0.261 RESID 300 (K): C 176.300 176.300 176.177 0.123 RESID 300 (K): CA 56.200 56.200 54.872 1.328 RESID 300 (K): CB 33.200 33.200 34.436 -1.236 RESID 300 (K): H 8.270 8.270 8.107 0.163 RESID 301 (I): N 122.500 122.500 123.206 -0.706 RESID 301 (I): HA 4.930 4.930 4.037 0.893 RESID 301 (I): CA 60.900 60.900 62.371 -1.471 RESID 301 (I): CB 41.035 41.035 37.436 3.599 RESID 301 (I): H 8.140 8.140 8.384 -0.244 RESID 302 (S): N 114.296 114.296 121.658 -7.362 RESID 302 (S): HA 4.408 4.408 4.811 -0.403 RESID 302 (S): C 173.000 173.000 173.111 -0.111 RESID 302 (S): CA 58.200 58.200 57.541 0.659 RESID 302 (S): CB 63.887 63.887 65.225 -1.338 RESID 302 (S): H 8.269 8.269 8.052 0.217 RESID 303 (F): N 123.025 123.025 120.816 2.209 RESID 303 (F): HA 4.656 4.656 4.812 -0.156 RESID 303 (F): CA 52.700 52.700 57.360 -4.660 RESID 303 (F): CB 39.427 39.427 40.723 -1.296 RESID 303 (F): H 7.998 7.998 8.224 -0.226 RESID 304 (K): HA 4.290 4.290 4.391 -0.101 RESID 304 (K): C 176.000 176.000 176.216 -0.216 RESID 304 (K): CA 56.200 56.200 56.360 -0.160 RESID 304 (K): CB 33.300 33.300 32.955 0.345 RESID 305 (S): N 117.130 117.130 118.640 -1.510 RESID 305 (S): HA 4.410 4.410 4.337 0.073 RESID 305 (S): C 173.900 173.900 173.828 0.072 RESID 305 (S): CA 58.100 58.100 58.328 -0.228 RESID 305 (S): CB 63.900 63.900 62.880 1.020 RESID 305 (S): H 8.168 8.168 8.553 -0.385 RESID 306 (L): N 125.211 125.211 127.515 -2.304 RESID 306 (L): HA 4.600 4.600 4.793 -0.193 RESID 306 (L): CA 53.200 53.200 52.368 0.832 RESID 306 (L): CB 41.873 41.873 42.076 -0.203 RESID 306 (L): H 8.214 8.214 7.859 0.355 RESID 307 (P): HA 4.380 4.380 4.281 0.099 RESID 307 (P): C 176.700 176.700 177.282 -0.582 RESID 307 (P): CA 63.200 63.200 65.369 -2.169 RESID 307 (P): CB 32.000 32.000 31.684 0.316 RESID 308 (A): N 123.975 123.975 120.929 3.046 RESID 308 (A): HA 4.260 4.260 4.502 -0.242 RESID 308 (A): C 177.900 177.900 176.664 1.236 RESID 308 (A): CA 52.800 52.800 50.820 1.980 RESID 308 (A): CB 19.200 19.200 18.014 1.186 RESID 308 (A): H 8.318 8.318 7.931 0.387 RESID 309 (S): N 114.167 114.167 116.579 -2.412 RESID 309 (S): HA 4.380 4.380 4.323 0.057 RESID 309 (S): C 174.300 174.300 174.964 -0.664 RESID 309 (S): CA 58.200 58.200 58.451 -0.251 RESID 309 (S): CB 63.800 63.800 63.938 -0.139 RESID 309 (S): H 8.150 8.150 7.626 0.524 RESID 310 (L): N 123.985 123.985 123.137 0.848 RESID 310 (L): HA 4.400 4.400 4.190 0.210 RESID 310 (L): C 176.900 176.900 176.868 0.032 RESID 310 (L): CA 55.300 55.300 55.350 -0.050 RESID 310 (L): CB 42.312 42.312 41.981 0.331 RESID 310 (L): H 8.185 8.185 8.386 -0.201 RESID 311 (V): N 120.941 120.941 123.882 -2.941 RESID 311 (V): HA 4.130 4.130 4.301 -0.171 RESID 311 (V): C 175.100 175.100 175.229 -0.129 RESID 311 (V): CA 62.200 62.200 62.082 0.118 RESID 311 (V): CB 32.900 32.900 33.780 -0.880 RESID 311 (V): H 7.989 7.989 8.152 -0.163 N HA C CA CB H RESID 203 (G): 4.531 ----- -0.717 -1.019 ----- 0.011 RESID 204 (E): 0.854 0.157 -2.537 -1.734 0.883 -0.033 RESID 205 (E): 3.652 0.063 0.043 -1.166 0.426 0.268 RESID 206 (M): 2.011 -0.064 0.826 -0.019 -0.079 0.888 RESID 207 (V): -3.501 -0.242 0.250 1.611 -1.432 -0.514 RESID 208 (L): -2.871 -0.013 0.143 0.298 2.028 -0.595 RESID 209 (T): -3.829 0.164 -0.267 -0.988 2.559 -0.336 RESID 210 (D): 0.508 0.226 0.135 -2.027 0.229 0.112 RESID 211 (S): -0.608 0.204 0.743 0.113 1.137 0.026 RESID 212 (N): -3.755 0.302 -0.791 -1.401 0.366 0.224 RESID 213 (G): -5.752 ----- -0.495 0.534 ----- -0.428 RESID 214 (E): -3.467 -0.087 1.052 0.544 1.672 0.251 RESID 215 (Q): -1.033 -0.162 ----- 1.020 -1.143 0.642 RESID 216 (P): ----- -0.051 0.912 0.462 1.099 ----- RESID 217 (L): -2.968 0.163 0.437 -0.671 0.678 -0.408 RESID 218 (S): -6.471 0.027 -0.087 0.515 1.078 -0.036 RESID 219 (A): -1.490 0.021 -0.025 0.282 0.337 0.086 RESID 220 (M): -1.768 0.313 0.228 -1.540 -0.985 0.186 RESID 221 (V): -0.095 -0.123 -0.454 1.197 2.117 -0.731 RESID 222 (S): -5.171 0.244 -0.643 -2.273 1.616 0.253 RESID 223 (M): 1.392 -0.661 -0.636 0.266 -3.400 -0.286 RESID 224 (V): 0.059 0.294 -0.243 1.560 0.204 -2.385 RESID 225 (T): -3.475 -0.288 -1.036 0.221 1.070 -0.673 RESID 226 (K): -5.269 0.137 -1.009 -1.820 0.470 -0.517 RESID 227 (D): 2.043 -0.408 -1.957 0.588 -1.279 -0.025 RESID 228 (N): -3.884 -0.116 ----- -1.830 -0.541 0.457 RESID 229 (P): ----- -0.186 -0.312 0.647 2.436 ----- RESID 230 (G): -3.331 ----- 0.400 1.861 ----- -0.318 RESID 231 (V): -2.514 -1.252 1.556 3.413 -1.797 -0.227 RESID 232 (V): 6.214 -0.655 0.532 1.432 -3.859 -0.348 RESID 233 (T): 0.184 -0.548 0.146 -0.463 0.228 -0.447 RESID 234 (C): 2.183 0.062 -0.452 1.670 0.069 -0.272 RESID 235 (L): -0.003 -0.222 -1.111 0.028 0.248 -0.599 RESID 236 (D): -3.653 0.616 -1.177 -1.205 -1.408 -0.483 RESID 237 (E): -2.265 -0.583 -0.452 -0.565 -0.952 -0.802 RESID 238 (A): -1.920 -0.025 -0.213 0.867 1.640 -0.046 RESID 239 (R): -6.277 0.001 0.907 0.126 0.095 0.033 RESID 240 (H): -2.133 0.152 0.206 1.125 0.416 -0.423 RESID 241 (G): -0.295 ----- 0.529 0.647 ----- 0.706 RESID 242 (F): 4.660 -0.140 -1.188 -1.306 -0.515 2.251 RESID 243 (E): -2.965 0.033 -0.791 0.141 1.225 0.412 RESID 244 (T): 3.021 -0.413 -0.301 0.995 0.658 0.473 RESID 245 (G): -0.398 ----- 0.454 -0.124 ----- -0.615 RESID 246 (D): -0.045 -0.133 -0.539 1.795 -1.215 -0.022 RESID 247 (F): -0.248 -0.092 1.264 -0.550 0.372 0.028 RESID 248 (V): -8.063 0.349 0.849 -1.152 0.296 -0.373 RESID 249 (S): -3.257 -0.317 -0.724 0.047 -1.192 -0.498 RESID 250 (F): -2.036 0.425 -0.715 -0.199 1.734 -0.010 RESID 251 (S): -4.325 -0.052 -0.775 0.663 0.428 -0.680 RESID 252 (E): -6.446 -0.159 -0.255 0.491 0.787 -0.126 RESID 253 (V): 1.636 -0.571 2.117 2.273 -0.780 0.349 RESID 254 (Q): -1.666 0.060 1.316 0.284 -1.201 0.093 RESID 255 (G): 6.085 ----- 0.085 0.255 ----- 0.807 RESID 256 (M): 3.321 -0.077 -0.291 -0.516 3.378 -1.311 RESID 257 (I): -4.259 -0.176 0.995 -0.204 -0.597 -0.839 RESID 258 (Q): 2.161 -0.341 0.196 0.463 -3.732 0.067 RESID 259 (L): -3.870 0.381 -1.200 -1.113 0.914 -0.347 RESID 260 (N): -2.592 -0.138 -0.064 -1.101 -0.850 -0.566 RESID 261 (G): 5.875 ----- 1.188 1.619 ----- 0.615 RESID 262 (C): -3.415 0.036 0.273 -0.485 -0.370 -0.123 RESID 263 (Q): -4.366 0.062 ----- -0.229 -0.859 0.224 RESID 264 (P): ----- -0.122 -0.119 0.869 -0.269 ----- RESID 265 (M): 2.398 -0.090 -1.586 0.923 0.879 0.087 RESID 266 (E): 3.573 -0.476 1.848 -0.112 0.349 -0.279 RESID 267 (I): -3.161 0.496 3.112 0.978 -0.469 -0.577 RESID 268 (K): -1.033 -0.083 -0.323 1.284 -0.060 -0.827 RESID 269 (V): 3.641 -0.282 0.514 2.608 0.873 0.794 RESID 270 (L): 1.725 0.380 -1.419 -1.198 1.104 -0.290 RESID 271 (G): 6.085 ----- ----- 0.448 ----- 0.231 RESID 272 (P): ----- -0.214 ----- -0.364 -0.379 ----- RESID 273 (Y): -4.430 0.145 0.957 -0.013 0.525 0.141 RESID 274 (T): -5.866 0.442 1.959 -1.145 2.332 -0.005 RESID 275 (F): -7.739 -0.519 -1.148 2.124 -1.718 -1.048 RESID 276 (S): 2.012 0.173 1.675 0.300 0.521 1.353 RESID 277 (I): -1.729 0.127 -1.563 0.705 -1.450 -0.447 RESID 278 (C): -0.027 0.533 -1.955 -3.714 2.743 -1.788 RESID 279 (D): -3.236 -0.300 0.247 2.906 -1.969 0.340 RESID 280 (T): 2.261 0.299 0.197 -4.612 -0.167 0.543 RESID 281 (S): 1.632 0.106 -0.581 1.665 0.423 -0.601 RESID 282 (N): -1.351 0.453 0.495 -2.121 0.283 0.424 RESID 283 (F): 2.284 -0.039 -1.116 -5.406 -1.821 -0.389 RESID 284 (S): 3.407 0.085 0.038 1.269 0.770 -0.141 RESID 285 (D): -6.036 -0.832 1.384 2.077 -1.504 -0.590 RESID 286 (Y): -2.965 -0.719 -0.445 1.798 0.720 0.453 RESID 287 (I): -2.027 -0.122 -2.220 0.381 1.655 -1.616 RESID 288 (R): -4.827 -0.020 -1.184 0.448 -1.354 -0.880 RESID 289 (G): -2.093 ----- 0.043 -0.533 ----- -0.250 RESID 290 (G): -2.241 ----- 0.129 -0.214 ----- 0.167 RESID 291 (I): 1.600 0.037 1.244 0.176 -0.678 0.124 RESID 292 (V): -0.136 0.013 -0.649 -1.452 -0.806 0.147 RESID 293 (S): -3.613 -0.313 0.325 0.254 -0.355 -0.625 RESID 294 (Q): -0.899 -0.225 -0.008 0.889 1.130 -0.654 RESID 295 (V): 1.907 -0.063 0.348 0.708 0.588 -0.683 RESID 296 (K): -1.189 0.051 -0.027 0.166 1.002 -0.002 RESID 297 (V): 0.777 -0.310 ----- 1.455 1.544 0.190 RESID 298 (P): ----- -0.024 -0.364 -0.459 0.485 ----- RESID 299 (K): -0.048 0.214 ----- -0.850 0.469 0.207 RESID 300 (K): -1.460 -0.261 0.123 1.328 -1.236 0.163 RESID 301 (I): -0.706 0.893 ----- -1.471 3.599 -0.244 RESID 302 (S): -7.362 -0.403 -0.111 0.659 -1.338 0.217 RESID 303 (F): 2.209 -0.156 ----- -4.660 -1.296 -0.226 RESID 304 (K): ----- -0.101 -0.216 -0.160 0.345 ----- RESID 305 (S): -1.510 0.073 0.072 -0.228 1.020 -0.385 RESID 306 (L): -2.304 -0.193 ----- 0.832 -0.203 0.355 RESID 307 (P): ----- 0.099 -0.582 -2.169 0.316 ----- RESID 308 (A): 3.046 -0.242 1.236 1.980 1.186 0.387 RESID 309 (S): -2.412 0.057 -0.664 -0.251 -0.139 0.524 RESID 310 (L): 0.848 0.210 0.032 -0.050 0.331 -0.201 RESID 311 (V): -2.941 -0.171 -0.129 0.118 -0.880 -0.163 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 103 Average Difference: 1.086 +/- 3.242 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 120 Average Difference: 0.006 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 100 Average Difference: 0.056 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.505 ppm Count: 110 Average Difference: 0.015 +/- 1.512 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 100 Average Difference: -0.142 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 103 Average Difference: 0.125 +/- 0.604 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 122.541 -2.242 RESID 202 (F): HA 4.610 4.610 5.024 -0.414 RESID 202 (F): C 176.200 176.200 176.974 -0.774 RESID 202 (F): CA 57.800 57.800 56.427 1.373 RESID 202 (F): CB 39.500 39.500 38.859 0.641 RESID 202 (F): H 8.290 8.290 8.586 -0.296 RESID 203 (G): N 110.325 110.325 110.503 -0.178 RESID 203 (G): C 174.300 174.300 175.270 -0.970 RESID 203 (G): CA 45.400 45.400 45.540 -0.140 RESID 203 (G): H 8.264 8.264 8.122 0.142 RESID 204 (E): N 120.500 120.500 120.533 -0.033 RESID 204 (E): HA 4.280 4.280 4.063 0.217 RESID 204 (E): C 176.500 176.500 177.293 -0.793 RESID 204 (E): CA 56.600 56.600 58.197 -1.597 RESID 204 (E): CB 30.500 30.500 28.009 2.491 RESID 204 (E): H 8.390 8.390 8.664 -0.274 RESID 205 (E): N 121.326 121.326 118.564 2.762 RESID 205 (E): HA 4.230 4.230 4.177 0.053 RESID 205 (E): C 176.300 176.300 177.058 -0.758 RESID 205 (E): CA 56.700 56.700 57.695 -0.995 RESID 205 (E): CB 30.200 30.200 30.044 0.156 RESID 205 (E): H 8.510 8.510 7.650 0.860 RESID 206 (M): N 121.575 121.575 120.032 1.543 RESID 206 (M): HA 4.430 4.430 4.406 0.024 RESID 206 (M): C 175.700 175.700 175.518 0.182 RESID 206 (M): CA 55.600 55.600 55.481 0.119 RESID 206 (M): CB 33.000 33.000 31.986 1.014 RESID 206 (M): H 8.280 8.280 7.792 0.488 RESID 207 (V): N 122.300 122.300 125.673 -3.373 RESID 207 (V): HA 4.090 4.090 4.320 -0.230 RESID 207 (V): C 175.900 175.900 175.062 0.838 RESID 207 (V): CA 62.300 62.300 61.739 0.561 RESID 207 (V): CB 32.800 32.800 32.110 0.690 RESID 207 (V): H 8.130 8.130 8.221 -0.091 RESID 208 (L): N 126.441 126.441 129.950 -3.509 RESID 208 (L): HA 4.450 4.450 4.631 -0.181 RESID 208 (L): C 177.300 177.300 177.260 0.040 RESID 208 (L): CA 55.000 55.000 54.532 0.468 RESID 208 (L): CB 42.400 42.400 40.445 1.955 RESID 208 (L): H 8.362 8.362 8.732 -0.370 RESID 209 (T): N 114.752 114.752 115.801 -1.049 RESID 209 (T): HA 4.350 4.350 4.443 -0.093 RESID 209 (T): C 174.200 174.200 174.583 -0.383 RESID 209 (T): CA 61.600 61.600 62.341 -0.741 RESID 209 (T): CB 69.925 69.925 69.008 0.917 RESID 209 (T): H 8.087 8.087 7.817 0.270 RESID 210 (D): N 122.500 122.500 121.229 1.271 RESID 210 (D): HA 4.640 4.640 4.442 0.198 RESID 210 (D): C 176.500 176.500 176.417 0.083 RESID 210 (D): CA 54.300 54.300 55.597 -1.297 RESID 210 (D): CB 41.400 41.400 40.495 0.905 RESID 210 (D): H 8.324 8.324 8.503 -0.179 RESID 211 (S): N 116.300 116.300 117.113 -0.813 RESID 211 (S): HA 4.430 4.430 4.390 0.040 RESID 211 (S): C 174.700 174.700 174.181 0.519 RESID 211 (S): CA 58.600 58.600 58.674 -0.074 RESID 211 (S): CB 63.700 63.700 63.474 0.226 RESID 211 (S): H 8.295 8.295 8.155 0.140 RESID 212 (N): N 120.626 120.626 123.025 -2.399 RESID 212 (N): HA 4.730 4.730 4.706 0.024 RESID 212 (N): C 175.800 175.800 176.574 -0.774 RESID 212 (N): CA 53.600 53.600 52.457 1.143 RESID 212 (N): CB 39.000 39.000 38.904 0.096 RESID 212 (N): H 8.500 8.500 8.565 -0.065 RESID 213 (G): N 108.767 108.767 116.056 -7.289 RESID 213 (G): C 174.100 174.100 174.137 -0.037 RESID 213 (G): CA 45.400 45.400 46.287 -0.887 RESID 213 (G): H 8.278 8.278 8.775 -0.497 RESID 214 (E): N 120.375 120.375 120.714 -0.339 RESID 214 (E): HA 4.270 4.270 4.569 -0.299 RESID 214 (E): C 176.300 176.300 175.277 1.023 RESID 214 (E): CA 56.400 56.400 54.761 1.639 RESID 214 (E): CB 30.500 30.500 32.174 -1.674 RESID 214 (E): H 8.207 8.207 8.245 -0.038 RESID 215 (Q): N 122.350 122.350 119.822 2.528 RESID 215 (Q): HA 4.590 4.590 4.300 0.290 RESID 215 (Q): CA 53.600 53.600 55.576 -1.976 RESID 215 (Q): CB 28.870 28.870 28.983 -0.113 RESID 215 (Q): H 8.410 8.410 8.405 0.005 RESID 216 (P): HA 4.430 4.430 4.499 -0.069 RESID 216 (P): C 176.700 176.700 175.870 0.830 RESID 216 (P): CA 62.800 62.800 62.154 0.646 RESID 216 (P): CB 32.700 32.700 30.638 2.062 RESID 217 (L): N 124.300 124.300 123.632 0.668 RESID 217 (L): HA 4.500 4.500 4.216 0.284 RESID 217 (L): C 176.200 176.200 175.886 0.314 RESID 217 (L): CA 55.300 55.300 56.435 -1.135 RESID 217 (L): CB 42.980 42.980 41.408 1.572 RESID 217 (L): H 8.570 8.570 8.527 0.043 RESID 218 (S): N 115.300 115.300 120.979 -5.679 RESID 218 (S): HA 5.790 5.790 5.802 -0.012 RESID 218 (S): C 172.900 172.900 172.751 0.149 RESID 218 (S): CA 57.200 57.200 57.062 0.138 RESID 218 (S): CB 67.300 67.300 67.013 0.287 RESID 218 (S): H 8.260 8.260 8.291 -0.031 RESID 219 (A): N 123.275 123.275 124.613 -1.338 RESID 219 (A): HA 4.780 4.780 4.742 0.038 RESID 219 (A): C 175.300 175.300 175.417 -0.117 RESID 219 (A): CA 51.200 51.200 50.700 0.500 RESID 219 (A): CB 22.900 22.900 21.891 1.009 RESID 219 (A): H 9.353 9.353 9.217 0.136 RESID 220 (M): N 118.970 118.970 120.407 -1.437 RESID 220 (M): HA 5.080 5.080 4.537 0.543 RESID 220 (M): C 176.300 176.300 176.309 -0.009 RESID 220 (M): CA 54.700 54.700 54.859 -0.159 RESID 220 (M): CB 32.900 32.900 33.061 -0.161 RESID 220 (M): H 8.748 8.748 8.620 0.128 RESID 221 (V): N 124.211 124.211 125.461 -1.250 RESID 221 (V): HA 3.920 3.920 3.980 -0.060 RESID 221 (V): C 175.100 175.100 175.453 -0.353 RESID 221 (V): CA 64.000 64.000 63.574 0.426 RESID 221 (V): CB 33.500 33.500 31.747 1.753 RESID 221 (V): H 8.114 8.114 8.924 -0.810 RESID 222 (S): N 119.075 119.075 123.365 -4.290 RESID 222 (S): HA 4.720 4.720 4.525 0.195 RESID 222 (S): C 173.600 173.600 174.033 -0.433 RESID 222 (S): CA 58.200 58.200 61.010 -2.810 RESID 222 (S): CB 65.700 65.700 64.420 1.280 RESID 222 (S): H 9.344 9.344 8.945 0.399 RESID 223 (M): N 119.367 119.367 115.272 4.095 RESID 223 (M): HA 4.040 4.040 4.325 -0.285 RESID 223 (M): C 173.100 173.100 173.610 -0.510 RESID 223 (M): CA 55.100 55.100 54.738 0.362 RESID 223 (M): CB 32.700 32.700 36.146 -3.446 RESID 223 (M): H 7.450 7.450 7.797 -0.347 RESID 224 (V): N 121.000 121.000 121.179 -0.179 RESID 224 (V): HA 4.650 4.650 4.391 0.259 RESID 224 (V): C 175.600 175.600 175.866 -0.266 RESID 224 (V): CA 61.900 61.900 60.223 1.677 RESID 224 (V): CB 34.491 34.491 34.449 0.042 RESID 224 (V): H 5.910 5.910 7.396 -1.486 RESID 225 (T): N 115.726 115.726 119.665 -3.939 RESID 225 (T): HA 4.250 4.250 4.328 -0.078 RESID 225 (T): C 173.600 173.600 174.983 -1.383 RESID 225 (T): CA 60.900 60.900 61.485 -0.585 RESID 225 (T): CB 70.700 70.700 69.718 0.982 RESID 225 (T): H 8.435 8.435 8.965 -0.530 RESID 226 (K): N 122.675 122.675 127.437 -4.762 RESID 226 (K): HA 4.290 4.290 4.355 -0.065 RESID 226 (K): C 174.200 174.200 175.725 -1.525 RESID 226 (K): CA 54.700 54.700 55.879 -1.179 RESID 226 (K): CB 32.100 32.100 31.441 0.659 RESID 226 (K): H 8.286 8.286 8.751 -0.465 RESID 227 (D): N 123.841 123.841 122.619 1.222 RESID 227 (D): HA 4.400 4.400 4.725 -0.325 RESID 227 (D): C 172.100 172.100 173.818 -1.718 RESID 227 (D): CA 52.800 52.800 53.067 -0.267 RESID 227 (D): CB 43.400 43.400 44.580 -1.180 RESID 227 (D): H 8.387 8.387 8.543 -0.156 RESID 228 (N): N 113.926 113.926 116.830 -2.904 RESID 228 (N): HA 5.290 5.290 5.166 0.124 RESID 228 (N): CA 48.600 48.600 51.077 -2.477 RESID 228 (N): CB 39.500 39.500 39.942 -0.442 RESID 228 (N): H 8.812 8.812 8.336 0.476 RESID 229 (P): HA 4.680 4.680 5.046 -0.366 RESID 229 (P): C 175.700 175.700 176.507 -0.807 RESID 229 (P): CA 63.500 63.500 62.756 0.744 RESID 229 (P): CB 35.200 35.200 32.849 2.351 RESID 230 (G): N 105.741 105.741 108.916 -3.175 RESID 230 (G): C 173.200 173.200 173.283 -0.083 RESID 230 (G): CA 46.500 46.500 44.982 1.518 RESID 230 (G): H 8.480 8.480 8.605 -0.125 RESID 231 (V): N 121.525 121.525 126.066 -4.541 RESID 231 (V): HA 4.220 4.220 5.490 -1.270 RESID 231 (V): C 175.800 175.800 174.207 1.593 RESID 231 (V): CA 62.500 62.500 59.111 3.389 RESID 231 (V): CB 33.400 33.400 35.673 -2.273 RESID 231 (V): H 8.178 8.178 9.259 -1.081 RESID 232 (V): N 131.550 131.550 127.378 4.172 RESID 232 (V): HA 4.510 4.510 5.176 -0.666 RESID 232 (V): C 174.500 174.500 174.052 0.448 RESID 232 (V): CA 60.600 60.600 59.716 0.884 RESID 232 (V): CB 32.477 32.477 36.324 -3.847 RESID 232 (V): H 9.260 9.260 9.531 -0.271 RESID 233 (T): N 121.082 121.082 121.150 -0.068 RESID 233 (T): HA 4.920 4.920 5.229 -0.309 RESID 233 (T): C 174.900 174.900 174.431 0.469 RESID 233 (T): CA 61.400 61.400 61.691 -0.291 RESID 233 (T): CB 70.300 70.300 70.552 -0.251 RESID 233 (T): H 8.702 8.702 9.070 -0.368 RESID 234 (C): N 125.711 125.711 123.454 2.257 RESID 234 (C): HA 5.070 5.070 5.057 0.013 RESID 234 (C): C 173.700 173.700 174.100 -0.400 RESID 234 (C): CA 59.200 59.200 58.155 1.045 RESID 234 (C): CB 29.900 29.900 29.963 -0.063 RESID 234 (C): H 8.962 8.962 9.013 -0.051 RESID 235 (L): N 122.311 122.311 122.713 -0.402 RESID 235 (L): HA 4.030 4.030 4.244 -0.214 RESID 235 (L): C 177.000 177.000 178.011 -1.011 RESID 235 (L): CA 56.000 56.000 55.783 0.217 RESID 235 (L): CB 43.130 43.130 43.055 0.075 RESID 235 (L): H 8.213 8.213 8.712 -0.499 RESID 236 (D): N 122.000 122.000 125.593 -3.593 RESID 236 (D): HA 4.020 4.020 2.970 1.050 RESID 236 (D): C 175.600 175.600 176.899 -1.299 RESID 236 (D): CA 55.400 55.400 56.779 -1.379 RESID 236 (D): CB 39.300 39.300 40.605 -1.305 RESID 236 (D): H 8.410 8.410 8.639 -0.229 RESID 237 (E): N 114.911 114.911 117.519 -2.608 RESID 237 (E): HA 3.540 3.540 4.012 -0.472 RESID 237 (E): C 175.400 175.400 175.773 -0.373 RESID 237 (E): CA 57.600 57.600 58.384 -0.784 RESID 237 (E): CB 28.300 28.300 29.295 -0.995 RESID 237 (E): H 7.655 7.655 8.503 -0.848 RESID 238 (A): N 121.026 121.026 122.696 -1.670 RESID 238 (A): HA 4.380 4.380 4.417 -0.037 RESID 238 (A): C 176.100 176.100 176.794 -0.694 RESID 238 (A): CA 51.900 51.900 51.336 0.564 RESID 238 (A): CB 20.300 20.300 19.856 0.444 RESID 238 (A): H 7.467 7.467 7.415 0.052 RESID 239 (R): N 119.941 119.941 123.946 -4.005 RESID 239 (R): HA 4.000 4.000 4.334 -0.334 RESID 239 (R): C 177.500 177.500 176.234 1.266 RESID 239 (R): CA 55.900 55.900 55.957 -0.057 RESID 239 (R): CB 29.600 29.600 30.771 -1.171 RESID 239 (R): H 8.135 8.135 8.493 -0.358 RESID 240 (H): N 120.575 120.575 119.189 1.386 RESID 240 (H): HA 4.020 4.020 4.106 -0.086 RESID 240 (H): C 175.700 175.700 175.433 0.267 RESID 240 (H): CA 57.300 57.300 55.627 1.673 RESID 240 (H): CB 29.059 29.059 29.532 -0.473 RESID 240 (H): H 7.086 7.086 8.101 -1.015 RESID 241 (G): N 106.882 106.882 106.861 0.021 RESID 241 (G): C 175.400 175.400 174.260 1.140 RESID 241 (G): CA 45.600 45.600 44.840 0.760 RESID 241 (G): H 8.028 8.028 7.234 0.794 RESID 242 (F): N 123.975 123.975 119.533 4.442 RESID 242 (F): HA 4.670 4.670 5.013 -0.343 RESID 242 (F): C 175.100 175.100 175.602 -0.502 RESID 242 (F): CA 54.200 54.200 55.868 -1.668 RESID 242 (F): CB 39.300 39.300 39.938 -0.638 RESID 242 (F): H 10.751 10.751 8.126 2.625 RESID 243 (E): N 119.167 119.167 120.975 -1.808 RESID 243 (E): HA 4.690 4.690 4.716 -0.026 RESID 243 (E): C 175.800 175.800 176.006 -0.206 RESID 243 (E): CA 54.400 54.400 54.108 0.292 RESID 243 (E): CB 33.100 33.100 32.538 0.561 RESID 243 (E): H 8.858 8.858 8.311 0.547 RESID 244 (T): N 120.197 120.197 117.141 3.056 RESID 244 (T): HA 3.760 3.760 3.871 -0.111 RESID 244 (T): C 175.300 175.300 175.963 -0.663 RESID 244 (T): CA 65.700 65.700 65.584 0.116 RESID 244 (T): CB 69.300 69.300 68.522 0.779 RESID 244 (T): H 8.982 8.982 8.630 0.352 RESID 245 (G): N 117.026 117.026 117.398 -0.372 RESID 245 (G): C 174.500 174.500 174.015 0.485 RESID 245 (G): CA 44.477 44.477 44.906 -0.429 RESID 245 (G): H 8.582 8.582 9.075 -0.493 RESID 246 (D): N 121.025 121.025 120.750 0.275 RESID 246 (D): HA 4.510 4.510 4.609 -0.099 RESID 246 (D): C 174.100 174.100 174.762 -0.662 RESID 246 (D): CA 55.300 55.300 53.880 1.420 RESID 246 (D): CB 41.300 41.300 42.448 -1.148 RESID 246 (D): H 7.966 7.966 7.949 0.017 RESID 247 (F): N 117.867 117.867 117.923 -0.056 RESID 247 (F): HA 5.160 5.160 5.353 -0.193 RESID 247 (F): C 176.500 176.500 175.277 1.223 RESID 247 (F): CA 56.300 56.300 56.709 -0.409 RESID 247 (F): CB 41.730 41.730 41.870 -0.140 RESID 247 (F): H 8.770 8.770 8.188 0.582 RESID 248 (V): N 110.667 110.667 117.587 -6.920 RESID 248 (V): HA 5.370 5.370 4.921 0.449 RESID 248 (V): C 175.200 175.200 173.969 1.231 RESID 248 (V): CA 58.000 58.000 59.328 -1.328 RESID 248 (V): CB 35.765 35.765 35.366 0.399 RESID 248 (V): H 8.717 8.717 9.086 -0.369 RESID 249 (S): N 112.426 112.426 115.964 -3.538 RESID 249 (S): HA 4.740 4.740 4.887 -0.147 RESID 249 (S): C 172.500 172.500 172.892 -0.392 RESID 249 (S): CA 56.500 56.500 56.679 -0.180 RESID 249 (S): CB 65.700 65.700 66.363 -0.663 RESID 249 (S): H 8.447 8.447 8.957 -0.510 RESID 250 (F): N 119.556 119.556 121.071 -1.515 RESID 250 (F): HA 5.740 5.740 5.112 0.628 RESID 250 (F): C 175.400 175.400 175.970 -0.570 RESID 250 (F): CA 57.100 57.100 57.232 -0.132 RESID 250 (F): CB 43.600 43.600 42.103 1.497 RESID 250 (F): H 8.497 8.497 8.442 0.055 RESID 251 (S): N 113.070 113.070 115.682 -2.612 RESID 251 (S): HA 4.790 4.790 4.893 -0.103 RESID 251 (S): C 173.300 173.300 174.327 -1.027 RESID 251 (S): CA 57.900 57.900 56.782 1.118 RESID 251 (S): CB 66.300 66.300 65.863 0.437 RESID 251 (S): H 8.840 8.840 9.327 -0.487 RESID 252 (E): N 112.900 112.900 118.068 -5.168 RESID 252 (E): HA 3.800 3.800 3.979 -0.179 RESID 252 (E): C 175.100 175.100 175.322 -0.222 RESID 252 (E): CA 57.900 57.900 57.767 0.133 RESID 252 (E): CB 27.500 27.500 28.072 -0.572 RESID 252 (E): H 8.844 8.844 8.873 -0.029 RESID 253 (V): N 121.850 121.850 119.351 2.499 RESID 253 (V): HA 3.430 3.430 4.085 -0.655 RESID 253 (V): C 177.600 177.600 175.770 1.830 RESID 253 (V): CA 65.300 65.300 62.802 2.498 RESID 253 (V): CB 31.700 31.700 32.013 -0.313 RESID 253 (V): H 9.496 9.496 7.956 1.540 RESID 254 (Q): N 124.200 124.200 125.501 -1.301 RESID 254 (Q): HA 4.500 4.500 4.503 -0.003 RESID 254 (Q): C 178.100 178.100 176.405 1.695 RESID 254 (Q): CA 54.800 54.800 54.436 0.364 RESID 254 (Q): CB 28.900 28.900 29.671 -0.771 RESID 254 (Q): H 8.332 8.332 8.669 -0.337 RESID 255 (G): N 116.625 116.625 110.925 5.700 RESID 255 (G): C 175.200 175.200 175.111 0.089 RESID 255 (G): CA 46.500 46.500 46.128 0.372 RESID 255 (G): H 9.548 9.548 8.814 0.734 RESID 256 (M): N 127.475 127.475 124.531 2.944 RESID 256 (M): HA 4.440 4.440 4.566 -0.126 RESID 256 (M): C 176.500 176.500 176.579 -0.079 RESID 256 (M): CA 54.500 54.500 54.090 0.410 RESID 256 (M): CB 34.200 34.200 31.104 3.096 RESID 256 (M): H 6.530 6.530 7.907 -1.377 RESID 257 (I): N 114.067 114.067 119.061 -4.994 RESID 257 (I): HA 3.670 3.670 3.920 -0.250 RESID 257 (I): C 178.100 178.100 177.202 0.898 RESID 257 (I): CA 63.700 63.700 63.670 0.030 RESID 257 (I): CB 37.200 37.200 37.768 -0.568 RESID 257 (I): H 7.603 7.603 8.765 -1.162 RESID 258 (Q): N 121.541 121.541 120.634 0.907 RESID 258 (Q): HA 3.640 3.640 4.009 -0.369 RESID 258 (Q): C 177.800 177.800 178.181 -0.381 RESID 258 (Q): CA 59.600 59.600 58.785 0.815 RESID 258 (Q): CB 24.312 24.312 28.102 -3.790 RESID 258 (Q): H 8.412 8.412 7.801 0.611 RESID 259 (L): N 113.497 113.497 118.149 -4.652 RESID 259 (L): HA 3.950 3.950 3.601 0.349 RESID 259 (L): C 178.100 178.100 179.505 -1.405 RESID 259 (L): CA 56.200 56.200 57.453 -1.253 RESID 259 (L): CB 41.859 41.859 40.737 1.122 RESID 259 (L): H 7.100 7.100 8.087 -0.987 RESID 260 (N): N 115.282 115.282 117.428 -2.146 RESID 260 (N): HA 4.620 4.620 4.800 -0.180 RESID 260 (N): C 177.200 177.200 177.402 -0.202 RESID 260 (N): CA 54.300 54.300 55.266 -0.966 RESID 260 (N): CB 37.659 37.659 38.493 -0.834 RESID 260 (N): H 7.084 7.084 7.687 -0.603 RESID 261 (G): N 110.497 110.497 105.604 4.893 RESID 261 (G): C 174.900 174.900 174.678 0.222 RESID 261 (G): CA 45.900 45.900 44.772 1.128 RESID 261 (G): H 8.588 8.588 8.094 0.494 RESID 262 (C): N 116.756 116.756 120.215 -3.459 RESID 262 (C): HA 4.570 4.570 4.662 -0.092 RESID 262 (C): C 175.100 175.100 175.208 -0.108 RESID 262 (C): CA 58.000 58.000 57.174 0.826 RESID 262 (C): CB 29.030 29.030 29.284 -0.254 RESID 262 (C): H 7.403 7.403 7.710 -0.307 RESID 263 (Q): N 122.456 122.456 123.107 -0.651 RESID 263 (Q): HA 4.450 4.450 4.402 0.048 RESID 263 (Q): CA 54.900 54.900 54.177 0.723 RESID 263 (Q): CB 27.300 27.300 27.610 -0.310 RESID 263 (Q): H 8.670 8.670 8.474 0.196 RESID 264 (P): HA 4.540 4.540 4.613 -0.073 RESID 264 (P): C 176.000 176.000 176.389 -0.389 RESID 264 (P): CA 63.800 63.800 63.002 0.798 RESID 264 (P): CB 32.200 32.200 32.321 -0.121 RESID 265 (M): N 121.911 121.911 119.109 2.802 RESID 265 (M): HA 4.960 4.960 5.214 -0.254 RESID 265 (M): C 173.600 173.600 174.992 -1.392 RESID 265 (M): CA 53.900 53.900 54.091 -0.191 RESID 265 (M): CB 36.100 36.100 36.630 -0.531 RESID 265 (M): H 9.112 9.112 9.109 0.003 RESID 266 (E): N 125.641 125.641 122.142 3.499 RESID 266 (E): HA 3.850 3.850 4.066 -0.216 RESID 266 (E): C 177.800 177.800 175.858 1.942 RESID 266 (E): CA 55.800 55.800 56.155 -0.355 RESID 266 (E): CB 30.594 30.594 30.058 0.536 RESID 266 (E): H 8.368 8.368 8.650 -0.282 RESID 267 (I): N 117.256 117.256 120.138 -2.882 RESID 267 (I): HA 5.440 5.440 4.736 0.704 RESID 267 (I): C 177.000 177.000 173.719 3.281 RESID 267 (I): CA 59.400 59.400 58.477 0.923 RESID 267 (I): CB 41.577 41.577 41.724 -0.147 RESID 267 (I): H 7.952 7.952 8.624 -0.672 RESID 268 (K): N 121.375 121.375 121.803 -0.428 RESID 268 (K): HA 4.670 4.670 4.800 -0.130 RESID 268 (K): C 175.600 175.600 175.182 0.418 RESID 268 (K): CA 55.800 55.800 54.432 1.368 RESID 268 (K): CB 34.000 34.000 34.808 -0.808 RESID 268 (K): H 7.924 7.924 8.671 -0.747 RESID 269 (V): N 126.326 126.326 121.501 4.825 RESID 269 (V): HA 3.940 3.940 4.455 -0.515 RESID 269 (V): C 175.800 175.800 175.736 0.064 RESID 269 (V): CA 65.500 65.500 62.519 2.981 RESID 269 (V): CB 31.800 31.800 31.875 -0.075 RESID 269 (V): H 8.903 8.903 8.769 0.134 RESID 270 (L): N 129.100 129.100 126.057 3.043 RESID 270 (L): HA 4.570 4.570 4.807 -0.237 RESID 270 (L): C 176.300 176.300 177.159 -0.859 RESID 270 (L): CA 54.800 54.800 54.722 0.078 RESID 270 (L): CB 43.300 43.300 42.362 0.938 RESID 270 (L): H 8.094 8.094 9.244 -1.150 RESID 271 (G): N 109.811 109.811 106.770 3.041 RESID 271 (G): CA 45.000 45.000 45.367 -0.367 RESID 271 (G): H 8.155 8.155 7.769 0.386 RESID 272 (P): HA 4.010 4.010 4.183 -0.173 RESID 272 (P): CA 64.200 64.200 64.581 -0.381 RESID 272 (P): CB 31.512 31.512 31.904 -0.392 RESID 273 (Y): N 110.250 110.250 114.805 -4.555 RESID 273 (Y): HA 5.070 5.070 4.882 0.188 RESID 273 (Y): C 175.700 175.700 174.572 1.128 RESID 273 (Y): CA 56.500 56.500 57.216 -0.716 RESID 273 (Y): CB 39.900 39.900 39.558 0.342 RESID 273 (Y): H 8.286 8.286 8.084 0.202 RESID 274 (T): N 109.652 109.652 117.268 -7.616 RESID 274 (T): HA 5.990 5.990 5.400 0.590 RESID 274 (T): C 175.400 175.400 173.170 2.230 RESID 274 (T): CA 59.500 59.500 61.192 -1.692 RESID 274 (T): CB 73.400 73.400 70.517 2.883 RESID 274 (T): H 7.322 7.322 7.475 -0.153 RESID 275 (F): N 117.511 117.511 125.384 -7.873 RESID 275 (F): HA 5.230 5.230 5.731 -0.501 RESID 275 (F): C 171.600 171.600 172.510 -0.910 RESID 275 (F): CA 56.600 56.600 54.632 1.968 RESID 275 (F): CB 41.400 41.400 42.837 -1.437 RESID 275 (F): H 8.450 8.450 9.375 -0.925 RESID 276 (S): N 116.875 116.875 114.753 2.122 RESID 276 (S): HA 5.750 5.750 5.760 -0.010 RESID 276 (S): C 175.000 175.000 173.190 1.810 RESID 276 (S): CA 56.400 56.400 56.909 -0.509 RESID 276 (S): CB 66.700 66.700 66.447 0.253 RESID 276 (S): H 10.234 10.234 9.137 1.097 RESID 277 (I): N 112.382 112.382 114.612 -2.230 RESID 277 (I): HA 4.880 4.880 4.737 0.143 RESID 277 (I): C 174.700 174.700 176.494 -1.794 RESID 277 (I): CA 59.900 59.900 59.281 0.619 RESID 277 (I): CB 39.400 39.400 41.744 -2.344 RESID 277 (I): H 8.372 8.372 8.949 -0.577 RESID 278 (C): N 117.170 117.170 119.868 -2.698 RESID 278 (C): HA 4.870 4.870 3.905 0.965 RESID 278 (C): C 172.700 172.700 174.092 -1.392 RESID 278 (C): CA 56.100 56.100 62.091 -5.991 RESID 278 (C): CB 30.859 30.859 27.609 3.250 RESID 278 (C): H 6.890 6.890 9.142 -2.252 RESID 279 (D): N 117.241 117.241 117.717 -0.476 RESID 279 (D): HA 4.680 4.680 4.845 -0.165 RESID 279 (D): C 177.200 177.200 176.518 0.682 RESID 279 (D): CA 55.700 55.700 52.922 2.777 RESID 279 (D): CB 40.000 40.000 44.074 -4.074 RESID 279 (D): H 8.387 8.387 7.422 0.965 RESID 280 (T): N 121.511 121.511 119.493 2.018 RESID 280 (T): HA 3.270 3.270 3.563 -0.293 RESID 280 (T): C 176.400 176.400 175.933 0.467 RESID 280 (T): CA 60.300 60.300 64.572 -4.272 RESID 280 (T): CB 68.600 68.600 68.365 0.234 RESID 280 (T): H 8.845 8.845 8.445 0.400 RESID 281 (S): N 118.311 118.311 115.869 2.442 RESID 281 (S): HA 4.290 4.290 4.230 0.060 RESID 281 (S): C 174.300 174.300 174.841 -0.541 RESID 281 (S): CA 62.900 62.900 60.735 2.165 RESID 281 (S): CB 63.000 63.000 63.065 -0.065 RESID 281 (S): H 8.302 8.302 9.021 -0.719 RESID 282 (N): N 116.341 116.341 118.070 -1.729 RESID 282 (N): HA 5.020 5.020 4.597 0.423 RESID 282 (N): C 175.700 175.700 175.433 0.267 RESID 282 (N): CA 52.300 52.300 54.108 -1.808 RESID 282 (N): CB 39.100 39.100 38.401 0.698 RESID 282 (N): H 8.177 8.177 7.838 0.339 RESID 283 (F): N 121.126 121.126 118.535 2.591 RESID 283 (F): HA 4.760 4.760 4.562 0.198 RESID 283 (F): C 174.800 174.800 175.877 -1.077 RESID 283 (F): CA 53.000 53.000 59.047 -6.047 RESID 283 (F): CB 37.747 37.747 40.310 -2.563 RESID 283 (F): H 7.602 7.602 7.668 -0.066 RESID 284 (S): N 115.267 115.267 111.656 3.611 RESID 284 (S): HA 4.540 4.540 4.541 -0.001 RESID 284 (S): C 172.200 172.200 172.376 -0.176 RESID 284 (S): CA 59.200 59.200 57.954 1.246 RESID 284 (S): CB 63.800 63.800 63.839 -0.039 RESID 284 (S): H 8.080 8.080 8.404 -0.324 RESID 285 (D): N 117.352 117.352 120.565 -3.213 RESID 285 (D): HA 4.130 4.130 4.862 -0.732 RESID 285 (D): C 176.100 176.100 174.743 1.357 RESID 285 (D): CA 55.700 55.700 53.453 2.247 RESID 285 (D): CB 40.700 40.700 42.527 -1.827 RESID 285 (D): H 7.902 7.902 8.445 -0.543 RESID 286 (Y): N 121.600 121.600 122.655 -1.055 RESID 286 (Y): HA 3.870 3.870 4.494 -0.624 RESID 286 (Y): C 175.100 175.100 174.550 0.550 RESID 286 (Y): CA 61.200 61.200 58.711 2.489 RESID 286 (Y): CB 39.900 39.900 39.158 0.742 RESID 286 (Y): H 9.200 9.200 8.539 0.661 RESID 287 (I): N 126.000 126.000 128.234 -2.234 RESID 287 (I): HA 4.040 4.040 3.941 0.099 RESID 287 (I): C 173.800 173.800 175.279 -1.479 RESID 287 (I): CA 63.100 63.100 61.061 2.039 RESID 287 (I): CB 40.982 40.982 39.048 1.934 RESID 287 (I): H 7.180 7.180 8.599 -1.419 RESID 288 (R): N 111.075 111.075 115.082 -4.007 RESID 288 (R): HA 4.510 4.510 4.210 0.300 RESID 288 (R): C 173.800 173.800 174.899 -1.099 RESID 288 (R): CA 56.000 56.000 54.900 1.100 RESID 288 (R): CB 31.000 31.000 33.389 -2.389 RESID 288 (R): H 6.310 6.310 7.276 -0.966 RESID 289 (G): N 105.011 105.011 106.898 -1.887 RESID 289 (G): C 174.000 174.000 173.391 0.609 RESID 289 (G): CA 44.900 44.900 45.051 -0.151 RESID 289 (G): H 8.540 8.540 8.588 -0.048 RESID 290 (G): N 105.652 105.652 108.099 -2.447 RESID 290 (G): C 173.400 173.400 173.176 0.224 RESID 290 (G): CA 44.600 44.600 44.663 -0.062 RESID 290 (G): H 8.172 8.172 8.041 0.131 RESID 291 (I): N 126.175 126.175 125.148 1.027 RESID 291 (I): HA 4.930 4.930 4.949 -0.019 RESID 291 (I): C 175.400 175.400 174.804 0.596 RESID 291 (I): CA 60.500 60.500 58.562 1.938 RESID 291 (I): CB 40.912 40.912 40.248 0.664 RESID 291 (I): H 9.396 9.396 9.252 0.144 RESID 292 (V): N 127.800 127.800 129.134 -1.334 RESID 292 (V): HA 4.960 4.960 4.766 0.194 RESID 292 (V): C 173.100 173.100 173.981 -0.881 RESID 292 (V): CA 57.800 57.800 59.838 -2.038 RESID 292 (V): CB 34.350 34.350 35.655 -1.305 RESID 292 (V): H 9.432 9.432 9.069 0.363 RESID 293 (S): N 120.970 120.970 124.007 -3.037 RESID 293 (S): HA 5.380 5.380 5.595 -0.215 RESID 293 (S): C 173.300 173.300 173.136 0.164 RESID 293 (S): CA 56.700 56.700 56.884 -0.184 RESID 293 (S): CB 66.000 66.000 66.640 -0.640 RESID 293 (S): H 8.620 8.620 9.183 -0.563 RESID 294 (Q): N 122.400 122.400 122.519 -0.119 RESID 294 (Q): HA 4.250 4.250 4.266 -0.016 RESID 294 (Q): C 175.600 175.600 174.837 0.763 RESID 294 (Q): CA 56.200 56.200 55.564 0.636 RESID 294 (Q): CB 30.700 30.700 29.809 0.891 RESID 294 (Q): H 8.400 8.400 9.378 -0.978 RESID 295 (V): N 124.450 124.450 121.801 2.649 RESID 295 (V): HA 4.110 4.110 4.305 -0.195 RESID 295 (V): C 175.500 175.500 175.249 0.251 RESID 295 (V): CA 61.400 61.400 60.424 0.976 RESID 295 (V): CB 33.600 33.600 35.012 -1.412 RESID 295 (V): H 8.584 8.584 9.159 -0.575 RESID 296 (K): N 126.326 126.326 127.730 -1.404 RESID 296 (K): HA 4.350 4.350 4.593 -0.243 RESID 296 (K): C 175.800 175.800 176.345 -0.545 RESID 296 (K): CA 55.700 55.700 54.266 1.434 RESID 296 (K): CB 32.300 32.300 31.894 0.406 RESID 296 (K): H 8.504 8.504 8.400 0.104 RESID 297 (V): N 123.000 123.000 121.443 1.557 RESID 297 (V): HA 4.280 4.280 3.931 0.349 RESID 297 (V): CA 59.500 59.500 60.666 -1.165 RESID 297 (V): CB 32.600 32.600 30.358 2.242 RESID 297 (V): H 8.033 8.033 7.904 0.129 RESID 298 (P): HA 4.310 4.310 4.217 0.093 RESID 298 (P): C 176.600 176.600 175.379 1.221 RESID 298 (P): CA 63.100 63.100 64.103 -1.003 RESID 298 (P): CB 32.100 32.100 29.962 2.138 RESID 299 (K): N 121.600 121.600 124.199 -2.599 RESID 299 (K): HA 4.300 4.300 4.461 -0.161 RESID 299 (K): CA 56.300 56.300 55.278 1.022 RESID 299 (K): CB 32.167 32.167 34.110 -1.943 RESID 299 (K): H 8.270 8.270 8.277 -0.007 RESID 300 (K): N 121.600 121.600 125.030 -3.430 RESID 300 (K): HA 4.300 4.300 4.410 -0.110 RESID 300 (K): C 176.300 176.300 176.960 -0.660 RESID 300 (K): CA 56.200 56.200 55.459 0.741 RESID 300 (K): CB 33.200 33.200 33.046 0.154 RESID 300 (K): H 8.270 8.270 8.487 -0.217 RESID 301 (I): N 122.500 122.500 117.812 4.688 RESID 301 (I): HA 4.930 4.930 4.160 0.770 RESID 301 (I): CA 60.900 60.900 59.813 1.087 RESID 301 (I): CB 41.035 41.035 38.717 2.318 RESID 301 (I): H 8.140 8.140 8.083 0.057 RESID 302 (S): N 114.296 114.296 115.563 -1.267 RESID 302 (S): HA 4.408 4.408 4.402 0.006 RESID 302 (S): C 173.000 173.000 173.629 -0.629 RESID 302 (S): CA 58.200 58.200 58.654 -0.454 RESID 302 (S): CB 63.887 63.887 63.453 0.434 RESID 302 (S): H 8.269 8.269 8.088 0.181 RESID 303 (F): N 123.025 123.025 121.490 1.535 RESID 303 (F): HA 4.656 4.656 4.677 -0.021 RESID 303 (F): CA 52.700 52.700 56.843 -4.143 RESID 303 (F): CB 39.427 39.427 41.024 -1.597 RESID 303 (F): H 7.998 7.998 8.252 -0.254 RESID 304 (K): HA 4.290 4.290 4.390 -0.100 RESID 304 (K): C 176.000 176.000 176.175 -0.175 RESID 304 (K): CA 56.200 56.200 56.298 -0.098 RESID 304 (K): CB 33.300 33.300 32.723 0.577 RESID 305 (S): N 117.130 117.130 117.704 -0.574 RESID 305 (S): HA 4.410 4.410 4.408 0.002 RESID 305 (S): C 173.900 173.900 175.622 -1.722 RESID 305 (S): CA 58.100 58.100 58.354 -0.254 RESID 305 (S): CB 63.900 63.900 63.559 0.341 RESID 305 (S): H 8.168 8.168 8.309 -0.141 RESID 306 (L): N 125.211 125.211 120.965 4.246 RESID 306 (L): HA 4.600 4.600 4.684 -0.083 RESID 306 (L): CA 53.200 53.200 54.500 -1.300 RESID 306 (L): CB 41.873 41.873 40.736 1.137 RESID 306 (L): H 8.214 8.214 8.113 0.101 RESID 307 (P): HA 4.380 4.380 4.358 0.022 RESID 307 (P): C 176.700 176.700 175.757 0.943 RESID 307 (P): CA 63.200 63.200 63.261 -0.062 RESID 307 (P): CB 32.000 32.000 29.331 2.669 RESID 308 (A): N 123.975 123.975 122.964 1.011 RESID 308 (A): HA 4.260 4.260 4.415 -0.155 RESID 308 (A): C 177.900 177.900 176.850 1.050 RESID 308 (A): CA 52.800 52.800 51.452 1.348 RESID 308 (A): CB 19.200 19.200 19.760 -0.560 RESID 308 (A): H 8.318 8.318 8.035 0.283 RESID 309 (S): N 114.167 114.167 115.069 -0.902 RESID 309 (S): HA 4.380 4.380 4.305 0.075 RESID 309 (S): C 174.300 174.300 174.079 0.221 RESID 309 (S): CA 58.200 58.200 58.727 -0.527 RESID 309 (S): CB 63.800 63.800 63.522 0.278 RESID 309 (S): H 8.150 8.150 8.183 -0.033 RESID 310 (L): N 123.985 123.985 125.919 -1.934 RESID 310 (L): HA 4.400 4.400 4.399 0.001 RESID 310 (L): C 176.900 176.900 176.791 0.109 RESID 310 (L): CA 55.300 55.300 54.584 0.716 RESID 310 (L): CB 42.312 42.312 42.406 -0.094 RESID 310 (L): H 8.185 8.185 8.108 0.077 RESID 311 (V): N 120.941 120.941 119.056 1.885 RESID 311 (V): HA 4.130 4.130 4.314 -0.184 RESID 311 (V): C 175.100 175.100 175.515 -0.415 RESID 311 (V): CA 62.200 62.200 61.532 0.668 RESID 311 (V): CB 32.900 32.900 32.168 0.732 RESID 311 (V): H 7.989 7.989 8.122 -0.133 N HA C CA CB H RESID 203 (G): -0.178 ----- -0.970 -0.140 ----- 0.142 RESID 204 (E): -0.033 0.217 -0.793 -1.597 2.491 -0.274 RESID 205 (E): 2.762 0.053 -0.758 -0.995 0.156 0.860 RESID 206 (M): 1.543 0.024 0.182 0.119 1.014 0.488 RESID 207 (V): -3.373 -0.230 0.838 0.561 0.690 -0.091 RESID 208 (L): -3.509 -0.181 0.040 0.468 1.955 -0.370 RESID 209 (T): -1.049 -0.093 -0.383 -0.741 0.917 0.270 RESID 210 (D): 1.271 0.198 0.083 -1.297 0.905 -0.179 RESID 211 (S): -0.813 0.040 0.519 -0.074 0.226 0.140 RESID 212 (N): -2.399 0.024 -0.774 1.143 0.096 -0.065 RESID 213 (G): -7.289 ----- -0.037 -0.887 ----- -0.497 RESID 214 (E): -0.339 -0.299 1.023 1.639 -1.674 -0.038 RESID 215 (Q): 2.528 0.290 ----- -1.976 -0.113 0.005 RESID 216 (P): ----- -0.069 0.830 0.646 2.062 ----- RESID 217 (L): 0.668 0.284 0.314 -1.135 1.572 0.043 RESID 218 (S): -5.679 -0.012 0.149 0.138 0.287 -0.031 RESID 219 (A): -1.338 0.038 -0.117 0.500 1.009 0.136 RESID 220 (M): -1.437 0.543 -0.009 -0.159 -0.161 0.128 RESID 221 (V): -1.250 -0.060 -0.353 0.426 1.753 -0.810 RESID 222 (S): -4.290 0.195 -0.433 -2.810 1.280 0.399 RESID 223 (M): 4.095 -0.285 -0.510 0.362 -3.446 -0.347 RESID 224 (V): -0.179 0.259 -0.266 1.677 0.042 -1.486 RESID 225 (T): -3.939 -0.078 -1.383 -0.585 0.982 -0.530 RESID 226 (K): -4.762 -0.065 -1.525 -1.179 0.659 -0.465 RESID 227 (D): 1.222 -0.325 -1.718 -0.267 -1.180 -0.156 RESID 228 (N): -2.904 0.124 ----- -2.477 -0.442 0.476 RESID 229 (P): ----- -0.366 -0.807 0.744 2.351 ----- RESID 230 (G): -3.175 ----- -0.083 1.518 ----- -0.125 RESID 231 (V): -4.541 -1.270 1.593 3.389 -2.273 -1.081 RESID 232 (V): 4.172 -0.666 0.448 0.884 -3.847 -0.271 RESID 233 (T): -0.068 -0.309 0.469 -0.291 -0.251 -0.368 RESID 234 (C): 2.257 0.013 -0.400 1.045 -0.063 -0.051 RESID 235 (L): -0.402 -0.214 -1.011 0.217 0.075 -0.499 RESID 236 (D): -3.593 1.050 -1.299 -1.379 -1.305 -0.229 RESID 237 (E): -2.608 -0.472 -0.373 -0.784 -0.995 -0.848 RESID 238 (A): -1.670 -0.037 -0.694 0.564 0.444 0.052 RESID 239 (R): -4.005 -0.334 1.266 -0.057 -1.171 -0.358 RESID 240 (H): 1.386 -0.086 0.267 1.673 -0.473 -1.015 RESID 241 (G): 0.021 ----- 1.140 0.760 ----- 0.794 RESID 242 (F): 4.442 -0.343 -0.502 -1.668 -0.638 2.625 RESID 243 (E): -1.808 -0.026 -0.206 0.292 0.561 0.547 RESID 244 (T): 3.056 -0.111 -0.663 0.116 0.779 0.352 RESID 245 (G): -0.372 ----- 0.485 -0.429 ----- -0.493 RESID 246 (D): 0.275 -0.099 -0.662 1.420 -1.148 0.017 RESID 247 (F): -0.056 -0.193 1.223 -0.409 -0.140 0.582 RESID 248 (V): -6.920 0.449 1.231 -1.328 0.399 -0.369 RESID 249 (S): -3.538 -0.147 -0.392 -0.180 -0.663 -0.510 RESID 250 (F): -1.515 0.628 -0.570 -0.132 1.497 0.055 RESID 251 (S): -2.612 -0.103 -1.027 1.118 0.437 -0.487 RESID 252 (E): -5.168 -0.179 -0.222 0.133 -0.572 -0.029 RESID 253 (V): 2.499 -0.655 1.830 2.498 -0.313 1.540 RESID 254 (Q): -1.301 -0.003 1.695 0.364 -0.771 -0.337 RESID 255 (G): 5.700 ----- 0.089 0.372 ----- 0.734 RESID 256 (M): 2.944 -0.126 -0.079 0.410 3.096 -1.377 RESID 257 (I): -4.994 -0.250 0.898 0.030 -0.568 -1.162 RESID 258 (Q): 0.907 -0.369 -0.381 0.815 -3.790 0.611 RESID 259 (L): -4.652 0.349 -1.405 -1.253 1.122 -0.987 RESID 260 (N): -2.146 -0.180 -0.202 -0.966 -0.834 -0.603 RESID 261 (G): 4.893 ----- 0.222 1.128 ----- 0.494 RESID 262 (C): -3.459 -0.092 -0.108 0.826 -0.254 -0.307 RESID 263 (Q): -0.651 0.048 ----- 0.723 -0.310 0.196 RESID 264 (P): ----- -0.073 -0.389 0.798 -0.121 ----- RESID 265 (M): 2.802 -0.254 -1.392 -0.191 -0.531 0.003 RESID 266 (E): 3.499 -0.216 1.942 -0.355 0.536 -0.282 RESID 267 (I): -2.882 0.704 3.281 0.923 -0.147 -0.672 RESID 268 (K): -0.428 -0.130 0.418 1.368 -0.808 -0.747 RESID 269 (V): 4.825 -0.515 0.064 2.981 -0.075 0.134 RESID 270 (L): 3.043 -0.237 -0.859 0.078 0.938 -1.150 RESID 271 (G): 3.041 ----- ----- -0.367 ----- 0.386 RESID 272 (P): ----- -0.173 ----- -0.381 -0.392 ----- RESID 273 (Y): -4.555 0.188 1.128 -0.716 0.342 0.202 RESID 274 (T): -7.616 0.590 2.230 -1.692 2.883 -0.153 RESID 275 (F): -7.873 -0.501 -0.910 1.968 -1.437 -0.925 RESID 276 (S): 2.122 -0.010 1.810 -0.509 0.253 1.097 RESID 277 (I): -2.230 0.143 -1.794 0.619 -2.344 -0.577 RESID 278 (C): -2.698 0.965 -1.392 -5.991 3.250 -2.252 RESID 279 (D): -0.476 -0.165 0.682 2.777 -4.074 0.965 RESID 280 (T): 2.018 -0.293 0.467 -4.272 0.234 0.400 RESID 281 (S): 2.442 0.060 -0.541 2.165 -0.065 -0.719 RESID 282 (N): -1.729 0.423 0.267 -1.808 0.698 0.339 RESID 283 (F): 2.591 0.198 -1.077 -6.047 -2.563 -0.066 RESID 284 (S): 3.611 -0.001 -0.176 1.246 -0.039 -0.324 RESID 285 (D): -3.213 -0.732 1.357 2.247 -1.827 -0.543 RESID 286 (Y): -1.055 -0.624 0.550 2.489 0.742 0.661 RESID 287 (I): -2.234 0.099 -1.479 2.039 1.934 -1.419 RESID 288 (R): -4.007 0.300 -1.099 1.100 -2.389 -0.966 RESID 289 (G): -1.887 ----- 0.609 -0.151 ----- -0.048 RESID 290 (G): -2.447 ----- 0.224 -0.062 ----- 0.131 RESID 291 (I): 1.027 -0.019 0.596 1.938 0.664 0.144 RESID 292 (V): -1.334 0.194 -0.881 -2.038 -1.305 0.363 RESID 293 (S): -3.037 -0.215 0.164 -0.184 -0.640 -0.563 RESID 294 (Q): -0.119 -0.016 0.763 0.636 0.891 -0.978 RESID 295 (V): 2.649 -0.195 0.251 0.976 -1.412 -0.575 RESID 296 (K): -1.404 -0.243 -0.545 1.434 0.406 0.104 RESID 297 (V): 1.557 0.349 ----- -1.165 2.242 0.129 RESID 298 (P): ----- 0.093 1.221 -1.003 2.138 ----- RESID 299 (K): -2.599 -0.161 ----- 1.022 -1.943 -0.007 RESID 300 (K): -3.430 -0.110 -0.660 0.741 0.154 -0.217 RESID 301 (I): 4.688 0.770 ----- 1.087 2.318 0.057 RESID 302 (S): -1.267 0.006 -0.629 -0.454 0.434 0.181 RESID 303 (F): 1.535 -0.021 ----- -4.143 -1.597 -0.254 RESID 304 (K): ----- -0.100 -0.175 -0.098 0.577 ----- RESID 305 (S): -0.574 0.002 -1.722 -0.254 0.341 -0.141 RESID 306 (L): 4.246 -0.083 ----- -1.300 1.137 0.101 RESID 307 (P): ----- 0.022 0.943 -0.062 2.669 ----- RESID 308 (A): 1.011 -0.155 1.050 1.348 -0.560 0.283 RESID 309 (S): -0.902 0.075 0.221 -0.527 0.278 -0.033 RESID 310 (L): -1.934 0.001 0.109 0.716 -0.094 0.077 RESID 311 (V): 1.885 -0.184 -0.415 0.668 0.732 -0.133 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 103 Average Difference: 0.708 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 120 Average Difference: -0.004 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 100 Average Difference: 0.008 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.552 ppm Count: 110 Average Difference: -0.041 +/- 1.559 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 100 Average Difference: -0.045 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 103 Average Difference: 0.131 +/- 0.647 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 120.417 -0.118 RESID 202 (F): HA 4.610 4.610 4.402 0.208 RESID 202 (F): C 176.200 176.200 176.925 -0.725 RESID 202 (F): CA 57.800 57.800 61.057 -3.257 RESID 202 (F): CB 39.500 39.500 38.275 1.225 RESID 202 (F): H 8.290 8.290 8.613 -0.323 RESID 203 (G): N 110.325 110.325 106.964 3.361 RESID 203 (G): C 174.300 174.300 175.660 -1.360 RESID 203 (G): CA 45.400 45.400 46.429 -1.029 RESID 203 (G): H 8.264 8.264 7.151 1.113 RESID 204 (E): N 120.500 120.500 119.586 0.914 RESID 204 (E): HA 4.280 4.280 4.020 0.260 RESID 204 (E): C 176.500 176.500 178.487 -1.987 RESID 204 (E): CA 56.600 56.600 58.959 -2.359 RESID 204 (E): CB 30.500 30.500 29.064 1.437 RESID 204 (E): H 8.390 8.390 8.145 0.245 RESID 205 (E): N 121.326 121.326 118.958 2.368 RESID 205 (E): HA 4.230 4.230 4.150 0.080 RESID 205 (E): C 176.300 176.300 178.125 -1.825 RESID 205 (E): CA 56.700 56.700 58.162 -1.462 RESID 205 (E): CB 30.200 30.200 30.186 0.014 RESID 205 (E): H 8.510 8.510 8.376 0.134 RESID 206 (M): N 121.575 121.575 120.285 1.290 RESID 206 (M): HA 4.430 4.430 4.405 0.025 RESID 206 (M): C 175.700 175.700 175.479 0.221 RESID 206 (M): CA 55.600 55.600 55.493 0.107 RESID 206 (M): CB 33.000 33.000 29.930 3.070 RESID 206 (M): H 8.280 8.280 8.561 -0.281 RESID 207 (V): N 122.300 122.300 116.746 5.554 RESID 207 (V): HA 4.090 4.090 4.504 -0.414 RESID 207 (V): C 175.900 175.900 174.521 1.379 RESID 207 (V): CA 62.300 62.300 59.312 2.988 RESID 207 (V): CB 32.800 32.800 34.168 -1.368 RESID 207 (V): H 8.130 8.130 8.393 -0.263 RESID 208 (L): N 126.441 126.441 122.435 4.006 RESID 208 (L): HA 4.450 4.450 4.639 -0.189 RESID 208 (L): C 177.300 177.300 177.007 0.293 RESID 208 (L): CA 55.000 55.000 54.525 0.475 RESID 208 (L): CB 42.400 42.400 41.310 1.089 RESID 208 (L): H 8.362 8.362 8.414 -0.052 RESID 209 (T): N 114.752 114.752 117.773 -3.021 RESID 209 (T): HA 4.350 4.350 4.167 0.183 RESID 209 (T): C 174.200 174.200 175.300 -1.100 RESID 209 (T): CA 61.600 61.600 63.804 -2.204 RESID 209 (T): CB 69.925 69.925 69.259 0.666 RESID 209 (T): H 8.087 8.087 8.672 -0.585 RESID 210 (D): N 122.500 122.500 122.556 -0.056 RESID 210 (D): HA 4.640 4.640 4.545 0.095 RESID 210 (D): C 176.500 176.500 176.038 0.462 RESID 210 (D): CA 54.300 54.300 54.794 -0.494 RESID 210 (D): CB 41.400 41.400 40.231 1.169 RESID 210 (D): H 8.324 8.324 8.460 -0.136 RESID 211 (S): N 116.300 116.300 117.339 -1.039 RESID 211 (S): HA 4.430 4.430 4.330 0.100 RESID 211 (S): C 174.700 174.700 174.029 0.671 RESID 211 (S): CA 58.600 58.600 58.547 0.053 RESID 211 (S): CB 63.700 63.700 61.835 1.865 RESID 211 (S): H 8.295 8.295 8.144 0.151 RESID 212 (N): N 120.626 120.626 123.496 -2.870 RESID 212 (N): HA 4.730 4.730 4.691 0.039 RESID 212 (N): C 175.800 175.800 176.406 -0.606 RESID 212 (N): CA 53.600 53.600 53.034 0.566 RESID 212 (N): CB 39.000 39.000 39.046 -0.046 RESID 212 (N): H 8.500 8.500 7.939 0.561 RESID 213 (G): N 108.767 108.767 114.556 -5.789 RESID 213 (G): C 174.100 174.100 174.477 -0.377 RESID 213 (G): CA 45.400 45.400 45.538 -0.138 RESID 213 (G): H 8.278 8.278 8.612 -0.334 RESID 214 (E): N 120.375 120.375 119.871 0.504 RESID 214 (E): HA 4.270 4.270 4.571 -0.301 RESID 214 (E): C 176.300 176.300 176.126 0.174 RESID 214 (E): CA 56.400 56.400 55.596 0.804 RESID 214 (E): CB 30.500 30.500 31.818 -1.318 RESID 214 (E): H 8.207 8.207 8.323 -0.116 RESID 215 (Q): N 122.350 122.350 122.209 0.141 RESID 215 (Q): HA 4.590 4.590 4.555 0.035 RESID 215 (Q): CA 53.600 53.600 54.418 -0.818 RESID 215 (Q): CB 28.870 28.870 28.315 0.555 RESID 215 (Q): H 8.410 8.410 8.344 0.066 RESID 216 (P): HA 4.430 4.430 4.345 0.085 RESID 216 (P): C 176.700 176.700 176.616 0.084 RESID 216 (P): CA 62.800 62.800 62.541 0.259 RESID 216 (P): CB 32.700 32.700 32.305 0.395 RESID 217 (L): N 124.300 124.300 123.783 0.517 RESID 217 (L): HA 4.500 4.500 4.232 0.268 RESID 217 (L): C 176.200 176.200 176.057 0.143 RESID 217 (L): CA 55.300 55.300 56.559 -1.259 RESID 217 (L): CB 42.980 42.980 41.838 1.142 RESID 217 (L): H 8.570 8.570 8.245 0.325 RESID 218 (S): N 115.300 115.300 121.318 -6.018 RESID 218 (S): HA 5.790 5.790 5.649 0.141 RESID 218 (S): C 172.900 172.900 172.962 -0.062 RESID 218 (S): CA 57.200 57.200 57.435 -0.235 RESID 218 (S): CB 67.300 67.300 66.782 0.518 RESID 218 (S): H 8.260 8.260 8.324 -0.064 RESID 219 (A): N 123.275 123.275 124.451 -1.176 RESID 219 (A): HA 4.780 4.780 4.856 -0.076 RESID 219 (A): C 175.300 175.300 175.070 0.230 RESID 219 (A): CA 51.200 51.200 50.948 0.252 RESID 219 (A): CB 22.900 22.900 22.297 0.603 RESID 219 (A): H 9.353 9.353 9.252 0.101 RESID 220 (M): N 118.970 118.970 119.760 -0.790 RESID 220 (M): HA 5.080 5.080 4.757 0.323 RESID 220 (M): C 176.300 176.300 176.179 0.121 RESID 220 (M): CA 54.700 54.700 56.040 -1.340 RESID 220 (M): CB 32.900 32.900 33.166 -0.266 RESID 220 (M): H 8.748 8.748 8.497 0.251 RESID 221 (V): N 124.211 124.211 123.445 0.766 RESID 221 (V): HA 3.920 3.920 4.000 -0.080 RESID 221 (V): C 175.100 175.100 175.061 0.039 RESID 221 (V): CA 64.000 64.000 62.200 1.800 RESID 221 (V): CB 33.500 33.500 31.272 2.228 RESID 221 (V): H 8.114 8.114 8.793 -0.679 RESID 222 (S): N 119.075 119.075 121.602 -2.527 RESID 222 (S): HA 4.720 4.720 4.606 0.114 RESID 222 (S): C 173.600 173.600 174.474 -0.874 RESID 222 (S): CA 58.200 58.200 59.111 -0.910 RESID 222 (S): CB 65.700 65.700 64.566 1.134 RESID 222 (S): H 9.344 9.344 8.767 0.577 RESID 223 (M): N 119.367 119.367 118.769 0.598 RESID 223 (M): HA 4.040 4.040 4.722 -0.682 RESID 223 (M): C 173.100 173.100 173.192 -0.092 RESID 223 (M): CA 55.100 55.100 55.030 0.070 RESID 223 (M): CB 32.700 32.700 36.336 -3.636 RESID 223 (M): H 7.450 7.450 7.661 -0.211 RESID 224 (V): N 121.000 121.000 122.445 -1.445 RESID 224 (V): HA 4.650 4.650 4.158 0.492 RESID 224 (V): C 175.600 175.600 174.986 0.614 RESID 224 (V): CA 61.900 61.900 60.370 1.530 RESID 224 (V): CB 34.491 34.491 34.774 -0.283 RESID 224 (V): H 5.910 5.910 6.746 -0.836 RESID 225 (T): N 115.726 115.726 122.775 -7.049 RESID 225 (T): HA 4.250 4.250 4.585 -0.335 RESID 225 (T): C 173.600 173.600 173.222 0.378 RESID 225 (T): CA 60.900 60.900 61.532 -0.632 RESID 225 (T): CB 70.700 70.700 69.737 0.963 RESID 225 (T): H 8.435 8.435 9.062 -0.627 RESID 226 (K): N 122.675 122.675 128.693 -6.018 RESID 226 (K): HA 4.290 4.290 4.113 0.177 RESID 226 (K): C 174.200 174.200 175.411 -1.211 RESID 226 (K): CA 54.700 54.700 56.810 -2.110 RESID 226 (K): CB 32.100 32.100 32.251 -0.151 RESID 226 (K): H 8.286 8.286 8.899 -0.613 RESID 227 (D): N 123.841 123.841 125.436 -1.595 RESID 227 (D): HA 4.400 4.400 4.830 -0.430 RESID 227 (D): C 172.100 172.100 173.613 -1.513 RESID 227 (D): CA 52.800 52.800 52.726 0.074 RESID 227 (D): CB 43.400 43.400 45.180 -1.780 RESID 227 (D): H 8.387 8.387 9.249 -0.862 RESID 228 (N): N 113.926 113.926 117.226 -3.300 RESID 228 (N): HA 5.290 5.290 5.180 0.110 RESID 228 (N): CA 48.600 48.600 50.959 -2.359 RESID 228 (N): CB 39.500 39.500 40.138 -0.638 RESID 228 (N): H 8.812 8.812 8.293 0.519 RESID 229 (P): HA 4.680 4.680 4.771 -0.091 RESID 229 (P): C 175.700 175.700 176.253 -0.553 RESID 229 (P): CA 63.500 63.500 62.730 0.770 RESID 229 (P): CB 35.200 35.200 32.696 2.504 RESID 230 (G): N 105.741 105.741 108.813 -3.072 RESID 230 (G): C 173.200 173.200 173.149 0.051 RESID 230 (G): CA 46.500 46.500 44.955 1.545 RESID 230 (G): H 8.480 8.480 8.123 0.357 RESID 231 (V): N 121.525 121.525 125.359 -3.834 RESID 231 (V): HA 4.220 4.220 5.410 -1.190 RESID 231 (V): C 175.800 175.800 174.176 1.624 RESID 231 (V): CA 62.500 62.500 59.253 3.247 RESID 231 (V): CB 33.400 33.400 35.805 -2.405 RESID 231 (V): H 8.178 8.178 7.668 0.510 RESID 232 (V): N 131.550 131.550 126.328 5.222 RESID 232 (V): HA 4.510 4.510 4.895 -0.385 RESID 232 (V): C 174.500 174.500 174.068 0.432 RESID 232 (V): CA 60.600 60.600 59.765 0.835 RESID 232 (V): CB 32.477 32.477 36.354 -3.877 RESID 232 (V): H 9.260 9.260 9.598 -0.338 RESID 233 (T): N 121.082 121.082 120.227 0.855 RESID 233 (T): HA 4.920 4.920 5.518 -0.598 RESID 233 (T): C 174.900 174.900 174.872 0.028 RESID 233 (T): CA 61.400 61.400 61.819 -0.419 RESID 233 (T): CB 70.300 70.300 70.436 -0.136 RESID 233 (T): H 8.702 8.702 8.956 -0.254 RESID 234 (C): N 125.711 125.711 122.217 3.494 RESID 234 (C): HA 5.070 5.070 4.856 0.214 RESID 234 (C): C 173.700 173.700 175.204 -1.504 RESID 234 (C): CA 59.200 59.200 57.759 1.441 RESID 234 (C): CB 29.900 29.900 30.150 -0.250 RESID 234 (C): H 8.962 8.962 9.170 -0.208 RESID 235 (L): N 122.311 122.311 123.731 -1.420 RESID 235 (L): HA 4.030 4.030 4.070 -0.040 RESID 235 (L): C 177.000 177.000 176.854 0.146 RESID 235 (L): CA 56.000 56.000 56.090 -0.090 RESID 235 (L): CB 43.130 43.130 42.559 0.572 RESID 235 (L): H 8.213 8.213 8.889 -0.676 RESID 236 (D): N 122.000 122.000 126.947 -4.947 RESID 236 (D): HA 4.020 4.020 2.888 1.132 RESID 236 (D): C 175.600 175.600 177.695 -2.095 RESID 236 (D): CA 55.400 55.400 57.438 -2.038 RESID 236 (D): CB 39.300 39.300 40.322 -1.022 RESID 236 (D): H 8.410 8.410 8.606 -0.196 RESID 237 (E): N 114.911 114.911 117.519 -2.608 RESID 237 (E): HA 3.540 3.540 4.116 -0.576 RESID 237 (E): C 175.400 175.400 176.197 -0.797 RESID 237 (E): CA 57.600 57.600 57.742 -0.142 RESID 237 (E): CB 28.300 28.300 29.341 -1.041 RESID 237 (E): H 7.655 7.655 8.504 -0.849 RESID 238 (A): N 121.026 121.026 122.484 -1.458 RESID 238 (A): HA 4.380 4.380 4.522 -0.142 RESID 238 (A): C 176.100 176.100 176.092 0.008 RESID 238 (A): CA 51.900 51.900 50.811 1.089 RESID 238 (A): CB 20.300 20.300 19.302 0.998 RESID 238 (A): H 7.467 7.467 7.494 -0.027 RESID 239 (R): N 119.941 119.941 127.117 -7.176 RESID 239 (R): HA 4.000 4.000 4.067 -0.067 RESID 239 (R): C 177.500 177.500 176.235 1.265 RESID 239 (R): CA 55.900 55.900 56.208 -0.308 RESID 239 (R): CB 29.600 29.600 30.042 -0.442 RESID 239 (R): H 8.135 8.135 8.504 -0.369 RESID 240 (H): N 120.575 120.575 122.960 -2.385 RESID 240 (H): HA 4.020 4.020 3.992 0.028 RESID 240 (H): C 175.700 175.700 175.481 0.219 RESID 240 (H): CA 57.300 57.300 56.135 1.165 RESID 240 (H): CB 29.059 29.059 28.515 0.544 RESID 240 (H): H 7.086 7.086 7.813 -0.727 RESID 241 (G): N 106.882 106.882 107.219 -0.337 RESID 241 (G): C 175.400 175.400 174.783 0.617 RESID 241 (G): CA 45.600 45.600 44.876 0.724 RESID 241 (G): H 8.028 8.028 7.243 0.785 RESID 242 (F): N 123.975 123.975 119.398 4.577 RESID 242 (F): HA 4.670 4.670 4.944 -0.274 RESID 242 (F): C 175.100 175.100 175.455 -0.355 RESID 242 (F): CA 54.200 54.200 55.858 -1.658 RESID 242 (F): CB 39.300 39.300 40.435 -1.135 RESID 242 (F): H 10.751 10.751 8.422 2.329 RESID 243 (E): N 119.167 119.167 120.272 -1.105 RESID 243 (E): HA 4.690 4.690 4.753 -0.063 RESID 243 (E): C 175.800 175.800 175.991 -0.191 RESID 243 (E): CA 54.400 54.400 53.191 1.209 RESID 243 (E): CB 33.100 33.100 33.757 -0.657 RESID 243 (E): H 8.858 8.858 8.394 0.464 RESID 244 (T): N 120.197 120.197 116.045 4.152 RESID 244 (T): HA 3.760 3.760 4.331 -0.571 RESID 244 (T): C 175.300 175.300 175.402 -0.102 RESID 244 (T): CA 65.700 65.700 63.920 1.780 RESID 244 (T): CB 69.300 69.300 68.700 0.600 RESID 244 (T): H 8.982 8.982 8.472 0.510 RESID 245 (G): N 117.026 117.026 116.693 0.333 RESID 245 (G): C 174.500 174.500 174.154 0.346 RESID 245 (G): CA 44.477 44.477 44.719 -0.242 RESID 245 (G): H 8.582 8.582 9.226 -0.644 RESID 246 (D): N 121.025 121.025 120.895 0.130 RESID 246 (D): HA 4.510 4.510 4.904 -0.394 RESID 246 (D): C 174.100 174.100 174.597 -0.497 RESID 246 (D): CA 55.300 55.300 53.538 1.762 RESID 246 (D): CB 41.300 41.300 42.853 -1.553 RESID 246 (D): H 7.966 7.966 7.827 0.139 RESID 247 (F): N 117.867 117.867 117.447 0.420 RESID 247 (F): HA 5.160 5.160 5.398 -0.238 RESID 247 (F): C 176.500 176.500 175.210 1.290 RESID 247 (F): CA 56.300 56.300 56.780 -0.480 RESID 247 (F): CB 41.730 41.730 41.652 0.078 RESID 247 (F): H 8.770 8.770 8.590 0.180 RESID 248 (V): N 110.667 110.667 116.903 -6.236 RESID 248 (V): HA 5.370 5.370 5.010 0.360 RESID 248 (V): C 175.200 175.200 174.149 1.051 RESID 248 (V): CA 58.000 58.000 59.212 -1.212 RESID 248 (V): CB 35.765 35.765 35.339 0.426 RESID 248 (V): H 8.717 8.717 9.059 -0.342 RESID 249 (S): N 112.426 112.426 114.909 -2.483 RESID 249 (S): HA 4.740 4.740 5.110 -0.370 RESID 249 (S): C 172.500 172.500 173.225 -0.725 RESID 249 (S): CA 56.500 56.500 56.404 0.097 RESID 249 (S): CB 65.700 65.700 67.130 -1.430 RESID 249 (S): H 8.447 8.447 8.862 -0.415 RESID 250 (F): N 119.556 119.556 121.395 -1.839 RESID 250 (F): HA 5.740 5.740 5.187 0.553 RESID 250 (F): C 175.400 175.400 176.227 -0.827 RESID 250 (F): CA 57.100 57.100 57.507 -0.407 RESID 250 (F): CB 43.600 43.600 41.842 1.758 RESID 250 (F): H 8.497 8.497 8.499 -0.002 RESID 251 (S): N 113.070 113.070 116.452 -3.382 RESID 251 (S): HA 4.790 4.790 4.845 -0.055 RESID 251 (S): C 173.300 173.300 173.539 -0.239 RESID 251 (S): CA 57.900 57.900 57.733 0.167 RESID 251 (S): CB 66.300 66.300 66.282 0.018 RESID 251 (S): H 8.840 8.840 9.229 -0.389 RESID 252 (E): N 112.900 112.900 118.760 -5.860 RESID 252 (E): HA 3.800 3.800 3.945 -0.145 RESID 252 (E): C 175.100 175.100 175.327 -0.227 RESID 252 (E): CA 57.900 57.900 57.656 0.244 RESID 252 (E): CB 27.500 27.500 27.027 0.473 RESID 252 (E): H 8.844 8.844 8.951 -0.107 RESID 253 (V): N 121.850 121.850 119.301 2.549 RESID 253 (V): HA 3.430 3.430 4.123 -0.693 RESID 253 (V): C 177.600 177.600 175.442 2.158 RESID 253 (V): CA 65.300 65.300 62.607 2.693 RESID 253 (V): CB 31.700 31.700 32.909 -1.209 RESID 253 (V): H 9.496 9.496 8.639 0.857 RESID 254 (Q): N 124.200 124.200 126.239 -2.039 RESID 254 (Q): HA 4.500 4.500 4.406 0.094 RESID 254 (Q): C 178.100 178.100 176.905 1.195 RESID 254 (Q): CA 54.800 54.800 55.948 -1.148 RESID 254 (Q): CB 28.900 28.900 29.881 -0.981 RESID 254 (Q): H 8.332 8.332 8.666 -0.334 RESID 255 (G): N 116.625 116.625 111.776 4.849 RESID 255 (G): C 175.200 175.200 174.656 0.544 RESID 255 (G): CA 46.500 46.500 46.155 0.345 RESID 255 (G): H 9.548 9.548 8.870 0.678 RESID 256 (M): N 127.475 127.475 124.565 2.910 RESID 256 (M): HA 4.440 4.440 4.692 -0.252 RESID 256 (M): C 176.500 176.500 176.882 -0.382 RESID 256 (M): CA 54.500 54.500 54.123 0.377 RESID 256 (M): CB 34.200 34.200 31.441 2.760 RESID 256 (M): H 6.530 6.530 8.081 -1.551 RESID 257 (I): N 114.067 114.067 119.312 -5.245 RESID 257 (I): HA 3.670 3.670 4.120 -0.450 RESID 257 (I): C 178.100 178.100 176.864 1.236 RESID 257 (I): CA 63.700 63.700 62.779 0.921 RESID 257 (I): CB 37.200 37.200 37.843 -0.643 RESID 257 (I): H 7.603 7.603 8.503 -0.900 RESID 258 (Q): N 121.541 121.541 120.755 0.786 RESID 258 (Q): HA 3.640 3.640 4.041 -0.401 RESID 258 (Q): C 177.800 177.800 178.418 -0.618 RESID 258 (Q): CA 59.600 59.600 58.905 0.695 RESID 258 (Q): CB 24.312 24.312 28.197 -3.885 RESID 258 (Q): H 8.412 8.412 8.012 0.400 RESID 259 (L): N 113.497 113.497 118.484 -4.987 RESID 259 (L): HA 3.950 3.950 3.579 0.371 RESID 259 (L): C 178.100 178.100 179.036 -0.936 RESID 259 (L): CA 56.200 56.200 57.499 -1.299 RESID 259 (L): CB 41.859 41.859 40.770 1.089 RESID 259 (L): H 7.100 7.100 7.435 -0.335 RESID 260 (N): N 115.282 115.282 118.119 -2.837 RESID 260 (N): HA 4.620 4.620 4.798 -0.178 RESID 260 (N): C 177.200 177.200 177.266 -0.066 RESID 260 (N): CA 54.300 54.300 55.215 -0.916 RESID 260 (N): CB 37.659 37.659 38.560 -0.901 RESID 260 (N): H 7.084 7.084 7.708 -0.624 RESID 261 (G): N 110.497 110.497 105.938 4.559 RESID 261 (G): C 174.900 174.900 173.828 1.072 RESID 261 (G): CA 45.900 45.900 44.540 1.360 RESID 261 (G): H 8.588 8.588 8.159 0.429 RESID 262 (C): N 116.756 116.756 119.317 -2.561 RESID 262 (C): HA 4.570 4.570 4.587 -0.017 RESID 262 (C): C 175.100 175.100 174.743 0.357 RESID 262 (C): CA 58.000 58.000 58.652 -0.652 RESID 262 (C): CB 29.030 29.030 30.097 -1.067 RESID 262 (C): H 7.403 7.403 7.565 -0.162 RESID 263 (Q): N 122.456 122.456 124.334 -1.878 RESID 263 (Q): HA 4.450 4.450 4.451 -0.001 RESID 263 (Q): CA 54.900 54.900 54.796 0.104 RESID 263 (Q): CB 27.300 27.300 28.172 -0.872 RESID 263 (Q): H 8.670 8.670 8.443 0.227 RESID 264 (P): HA 4.540 4.540 4.703 -0.163 RESID 264 (P): C 176.000 176.000 176.347 -0.347 RESID 264 (P): CA 63.800 63.800 62.899 0.901 RESID 264 (P): CB 32.200 32.200 32.404 -0.204 RESID 265 (M): N 121.911 121.911 119.659 2.252 RESID 265 (M): HA 4.960 4.960 5.048 -0.088 RESID 265 (M): C 173.600 173.600 174.942 -1.342 RESID 265 (M): CA 53.900 53.900 53.161 0.739 RESID 265 (M): CB 36.100 36.100 35.564 0.536 RESID 265 (M): H 9.112 9.112 9.084 0.028 RESID 266 (E): N 125.641 125.641 122.636 3.005 RESID 266 (E): HA 3.850 3.850 4.382 -0.532 RESID 266 (E): C 177.800 177.800 176.012 1.788 RESID 266 (E): CA 55.800 55.800 55.495 0.305 RESID 266 (E): CB 30.594 30.594 30.054 0.540 RESID 266 (E): H 8.368 8.368 8.653 -0.285 RESID 267 (I): N 117.256 117.256 119.651 -2.395 RESID 267 (I): HA 5.440 5.440 4.868 0.572 RESID 267 (I): C 177.000 177.000 174.083 2.917 RESID 267 (I): CA 59.400 59.400 58.662 0.738 RESID 267 (I): CB 41.577 41.577 42.047 -0.470 RESID 267 (I): H 7.952 7.952 8.787 -0.835 RESID 268 (K): N 121.375 121.375 122.323 -0.948 RESID 268 (K): HA 4.670 4.670 4.697 -0.028 RESID 268 (K): C 175.600 175.600 175.359 0.241 RESID 268 (K): CA 55.800 55.800 54.517 1.283 RESID 268 (K): CB 34.000 34.000 33.978 0.021 RESID 268 (K): H 7.924 7.924 8.716 -0.792 RESID 269 (V): N 126.326 126.326 122.803 3.523 RESID 269 (V): HA 3.940 3.940 4.287 -0.347 RESID 269 (V): C 175.800 175.800 175.490 0.310 RESID 269 (V): CA 65.500 65.500 62.569 2.931 RESID 269 (V): CB 31.800 31.800 31.346 0.454 RESID 269 (V): H 8.903 8.903 8.711 0.192 RESID 270 (L): N 129.100 129.100 127.894 1.206 RESID 270 (L): HA 4.570 4.570 4.188 0.382 RESID 270 (L): C 176.300 176.300 177.692 -1.392 RESID 270 (L): CA 54.800 54.800 56.153 -1.353 RESID 270 (L): CB 43.300 43.300 42.215 1.085 RESID 270 (L): H 8.094 8.094 8.411 -0.317 RESID 271 (G): N 109.811 109.811 103.443 6.368 RESID 271 (G): CA 45.000 45.000 44.687 0.313 RESID 271 (G): H 8.155 8.155 7.808 0.347 RESID 272 (P): HA 4.010 4.010 4.217 -0.207 RESID 272 (P): CA 64.200 64.200 64.631 -0.431 RESID 272 (P): CB 31.512 31.512 32.062 -0.550 RESID 273 (Y): N 110.250 110.250 115.729 -5.479 RESID 273 (Y): HA 5.070 5.070 4.918 0.152 RESID 273 (Y): C 175.700 175.700 175.155 0.545 RESID 273 (Y): CA 56.500 56.500 57.593 -1.093 RESID 273 (Y): CB 39.900 39.900 39.650 0.250 RESID 273 (Y): H 8.286 8.286 8.233 0.053 RESID 274 (T): N 109.652 109.652 113.416 -3.764 RESID 274 (T): HA 5.990 5.990 5.472 0.518 RESID 274 (T): C 175.400 175.400 173.260 2.140 RESID 274 (T): CA 59.500 59.500 59.876 -0.376 RESID 274 (T): CB 73.400 73.400 70.780 2.620 RESID 274 (T): H 7.322 7.322 7.542 -0.220 RESID 275 (F): N 117.511 117.511 124.941 -7.430 RESID 275 (F): HA 5.230 5.230 5.787 -0.557 RESID 275 (F): C 171.600 171.600 172.749 -1.149 RESID 275 (F): CA 56.600 56.600 54.681 1.919 RESID 275 (F): CB 41.400 41.400 43.033 -1.633 RESID 275 (F): H 8.450 8.450 9.653 -1.203 RESID 276 (S): N 116.875 116.875 115.186 1.689 RESID 276 (S): HA 5.750 5.750 5.517 0.233 RESID 276 (S): C 175.000 175.000 173.083 1.917 RESID 276 (S): CA 56.400 56.400 56.256 0.144 RESID 276 (S): CB 66.700 66.700 66.591 0.109 RESID 276 (S): H 10.234 10.234 8.918 1.316 RESID 277 (I): N 112.382 112.382 116.257 -3.875 RESID 277 (I): HA 4.880 4.880 4.721 0.159 RESID 277 (I): C 174.700 174.700 176.195 -1.495 RESID 277 (I): CA 59.900 59.900 58.883 1.017 RESID 277 (I): CB 39.400 39.400 39.568 -0.168 RESID 277 (I): H 8.372 8.372 8.702 -0.330 RESID 278 (C): N 117.170 117.170 117.678 -0.508 RESID 278 (C): HA 4.870 4.870 4.212 0.658 RESID 278 (C): C 172.700 172.700 175.099 -2.399 RESID 278 (C): CA 56.100 56.100 60.502 -4.402 RESID 278 (C): CB 30.859 30.859 27.858 3.001 RESID 278 (C): H 6.890 6.890 8.598 -1.708 RESID 279 (D): N 117.241 117.241 119.733 -2.492 RESID 279 (D): HA 4.680 4.680 4.886 -0.206 RESID 279 (D): C 177.200 177.200 176.277 0.923 RESID 279 (D): CA 55.700 55.700 53.443 2.257 RESID 279 (D): CB 40.000 40.000 41.996 -1.996 RESID 279 (D): H 8.387 8.387 7.600 0.787 RESID 280 (T): N 121.511 121.511 118.403 3.108 RESID 280 (T): HA 3.270 3.270 3.598 -0.328 RESID 280 (T): C 176.400 176.400 176.507 -0.107 RESID 280 (T): CA 60.300 60.300 65.018 -4.718 RESID 280 (T): CB 68.600 68.600 68.914 -0.314 RESID 280 (T): H 8.845 8.845 8.302 0.543 RESID 281 (S): N 118.311 118.311 117.547 0.764 RESID 281 (S): HA 4.290 4.290 4.199 0.091 RESID 281 (S): C 174.300 174.300 174.962 -0.662 RESID 281 (S): CA 62.900 62.900 61.437 1.463 RESID 281 (S): CB 63.000 63.000 62.804 0.196 RESID 281 (S): H 8.302 8.302 8.982 -0.680 RESID 282 (N): N 116.341 116.341 117.726 -1.385 RESID 282 (N): HA 5.020 5.020 4.633 0.387 RESID 282 (N): C 175.700 175.700 175.215 0.485 RESID 282 (N): CA 52.300 52.300 54.351 -2.051 RESID 282 (N): CB 39.100 39.100 38.936 0.164 RESID 282 (N): H 8.177 8.177 7.705 0.472 RESID 283 (F): N 121.126 121.126 120.064 1.062 RESID 283 (F): HA 4.760 4.760 4.563 0.197 RESID 283 (F): C 174.800 174.800 177.019 -2.219 RESID 283 (F): CA 53.000 53.000 59.261 -6.261 RESID 283 (F): CB 37.747 37.747 39.803 -2.056 RESID 283 (F): H 7.602 7.602 7.946 -0.344 RESID 284 (S): N 115.267 115.267 109.198 6.069 RESID 284 (S): HA 4.540 4.540 4.554 -0.014 RESID 284 (S): C 172.200 172.200 172.166 0.034 RESID 284 (S): CA 59.200 59.200 58.241 0.959 RESID 284 (S): CB 63.800 63.800 63.361 0.439 RESID 284 (S): H 8.080 8.080 8.356 -0.276 RESID 285 (D): N 117.352 117.352 119.807 -2.455 RESID 285 (D): HA 4.130 4.130 4.962 -0.832 RESID 285 (D): C 176.100 176.100 173.546 2.554 RESID 285 (D): CA 55.700 55.700 53.458 2.242 RESID 285 (D): CB 40.700 40.700 44.459 -3.759 RESID 285 (D): H 7.902 7.902 8.126 -0.224 RESID 286 (Y): N 121.600 121.600 115.797 5.803 RESID 286 (Y): HA 3.870 3.870 5.171 -1.301 RESID 286 (Y): C 175.100 175.100 174.225 0.875 RESID 286 (Y): CA 61.200 61.200 56.560 4.640 RESID 286 (Y): CB 39.900 39.900 41.151 -1.251 RESID 286 (Y): H 9.200 9.200 8.352 0.848 RESID 287 (I): N 126.000 126.000 123.135 2.865 RESID 287 (I): HA 4.040 4.040 3.964 0.076 RESID 287 (I): C 173.800 173.800 175.692 -1.892 RESID 287 (I): CA 63.100 63.100 62.487 0.613 RESID 287 (I): CB 40.982 40.982 39.732 1.250 RESID 287 (I): H 7.180 7.180 8.680 -1.500 RESID 288 (R): N 111.075 111.075 115.797 -4.722 RESID 288 (R): HA 4.510 4.510 4.640 -0.130 RESID 288 (R): C 173.800 173.800 174.382 -0.582 RESID 288 (R): CA 56.000 56.000 55.439 0.561 RESID 288 (R): CB 31.000 31.000 31.264 -0.264 RESID 288 (R): H 6.310 6.310 7.448 -1.138 RESID 289 (G): N 105.011 105.011 109.243 -4.232 RESID 289 (G): C 174.000 174.000 174.272 -0.272 RESID 289 (G): CA 44.900 44.900 45.323 -0.423 RESID 289 (G): H 8.540 8.540 8.666 -0.126 RESID 290 (G): N 105.652 105.652 108.653 -3.001 RESID 290 (G): C 173.400 173.400 173.194 0.206 RESID 290 (G): CA 44.600 44.600 44.763 -0.163 RESID 290 (G): H 8.172 8.172 8.077 0.095 RESID 291 (I): N 126.175 126.175 124.121 2.054 RESID 291 (I): HA 4.930 4.930 4.821 0.109 RESID 291 (I): C 175.400 175.400 174.507 0.893 RESID 291 (I): CA 60.500 60.500 60.313 0.187 RESID 291 (I): CB 40.912 40.912 41.663 -0.750 RESID 291 (I): H 9.396 9.396 9.251 0.145 RESID 292 (V): N 127.800 127.800 127.391 0.409 RESID 292 (V): HA 4.960 4.960 4.749 0.211 RESID 292 (V): C 173.100 173.100 174.014 -0.914 RESID 292 (V): CA 57.800 57.800 59.659 -1.859 RESID 292 (V): CB 34.350 34.350 34.123 0.227 RESID 292 (V): H 9.432 9.432 9.239 0.193 RESID 293 (S): N 120.970 120.970 123.852 -2.882 RESID 293 (S): HA 5.380 5.380 5.380 0.000 RESID 293 (S): C 173.300 173.300 173.575 -0.275 RESID 293 (S): CA 56.700 56.700 56.956 -0.257 RESID 293 (S): CB 66.000 66.000 67.080 -1.080 RESID 293 (S): H 8.620 8.620 9.216 -0.596 RESID 294 (Q): N 122.400 122.400 121.940 0.460 RESID 294 (Q): HA 4.250 4.250 4.317 -0.068 RESID 294 (Q): C 175.600 175.600 176.084 -0.484 RESID 294 (Q): CA 56.200 56.200 56.925 -0.724 RESID 294 (Q): CB 30.700 30.700 29.802 0.898 RESID 294 (Q): H 8.400 8.400 8.549 -0.149 RESID 295 (V): N 124.450 124.450 121.383 3.067 RESID 295 (V): HA 4.110 4.110 4.149 -0.039 RESID 295 (V): C 175.500 175.500 174.417 1.083 RESID 295 (V): CA 61.400 61.400 61.055 0.345 RESID 295 (V): CB 33.600 33.600 33.056 0.544 RESID 295 (V): H 8.584 8.584 8.940 -0.356 RESID 296 (K): N 126.326 126.326 129.471 -3.145 RESID 296 (K): HA 4.350 4.350 4.233 0.117 RESID 296 (K): C 175.800 175.800 176.142 -0.342 RESID 296 (K): CA 55.700 55.700 55.570 0.130 RESID 296 (K): CB 32.300 32.300 31.740 0.560 RESID 296 (K): H 8.504 8.504 8.457 0.047 RESID 297 (V): N 123.000 123.000 124.310 -1.310 RESID 297 (V): HA 4.280 4.280 3.996 0.284 RESID 297 (V): CA 59.500 59.500 60.919 -1.419 RESID 297 (V): CB 32.600 32.600 31.394 1.206 RESID 297 (V): H 8.033 8.033 7.766 0.267 RESID 298 (P): HA 4.310 4.310 4.193 0.117 RESID 298 (P): C 176.600 176.600 176.389 0.211 RESID 298 (P): CA 63.100 63.100 64.914 -1.814 RESID 298 (P): CB 32.100 32.100 31.973 0.127 RESID 299 (K): N 121.600 121.600 116.613 4.987 RESID 299 (K): HA 4.300 4.300 4.345 -0.045 RESID 299 (K): CA 56.300 56.300 55.167 1.133 RESID 299 (K): CB 32.167 32.167 34.394 -2.227 RESID 299 (K): H 8.270 8.270 7.605 0.665 RESID 300 (K): N 121.600 121.600 126.219 -4.619 RESID 300 (K): HA 4.300 4.300 4.229 0.071 RESID 300 (K): C 176.300 176.300 176.149 0.151 RESID 300 (K): CA 56.200 56.200 55.490 0.710 RESID 300 (K): CB 33.200 33.200 32.613 0.587 RESID 300 (K): H 8.270 8.270 8.475 -0.205 RESID 301 (I): N 122.500 122.500 122.388 0.112 RESID 301 (I): HA 4.930 4.930 4.118 0.812 RESID 301 (I): CA 60.900 60.900 61.729 -0.829 RESID 301 (I): CB 41.035 41.035 38.497 2.538 RESID 301 (I): H 8.140 8.140 8.008 0.132 RESID 302 (S): N 114.296 114.296 120.458 -6.162 RESID 302 (S): HA 4.408 4.408 4.820 -0.412 RESID 302 (S): C 173.000 173.000 173.256 -0.256 RESID 302 (S): CA 58.200 58.200 57.725 0.475 RESID 302 (S): CB 63.887 63.887 64.904 -1.017 RESID 302 (S): H 8.269 8.269 8.272 -0.003 RESID 303 (F): N 123.025 123.025 122.021 1.004 RESID 303 (F): HA 4.656 4.656 4.668 -0.012 RESID 303 (F): CA 52.700 52.700 57.267 -4.567 RESID 303 (F): CB 39.427 39.427 41.108 -1.681 RESID 303 (F): H 7.998 7.998 8.301 -0.303 RESID 304 (K): HA 4.290 4.290 4.427 -0.137 RESID 304 (K): C 176.000 176.000 174.755 1.245 RESID 304 (K): CA 56.200 56.200 54.912 1.288 RESID 304 (K): CB 33.300 33.300 34.126 -0.826 RESID 305 (S): N 117.130 117.130 116.656 0.474 RESID 305 (S): HA 4.410 4.410 4.085 0.325 RESID 305 (S): C 173.900 173.900 174.270 -0.370 RESID 305 (S): CA 58.100 58.100 57.886 0.214 RESID 305 (S): CB 63.900 63.900 63.821 0.079 RESID 305 (S): H 8.168 8.168 8.194 -0.026 RESID 306 (L): N 125.211 125.211 124.515 0.696 RESID 306 (L): HA 4.600 4.600 4.092 0.508 RESID 306 (L): CA 53.200 53.200 54.761 -1.561 RESID 306 (L): CB 41.873 41.873 41.245 0.628 RESID 306 (L): H 8.214 8.214 8.345 -0.131 RESID 307 (P): HA 4.380 4.380 4.381 -0.001 RESID 307 (P): C 176.700 176.700 176.641 0.059 RESID 307 (P): CA 63.200 63.200 62.933 0.267 RESID 307 (P): CB 32.000 32.000 32.313 -0.313 RESID 308 (A): N 123.975 123.975 125.364 -1.389 RESID 308 (A): HA 4.260 4.260 4.300 -0.040 RESID 308 (A): C 177.900 177.900 177.577 0.323 RESID 308 (A): CA 52.800 52.800 51.980 0.820 RESID 308 (A): CB 19.200 19.200 19.569 -0.369 RESID 308 (A): H 8.318 8.318 8.132 0.186 RESID 309 (S): N 114.167 114.167 117.072 -2.905 RESID 309 (S): HA 4.380 4.380 4.362 0.018 RESID 309 (S): C 174.300 174.300 173.687 0.613 RESID 309 (S): CA 58.200 58.200 58.465 -0.265 RESID 309 (S): CB 63.800 63.800 62.305 1.495 RESID 309 (S): H 8.150 8.150 8.446 -0.296 RESID 310 (L): N 123.985 123.985 125.342 -1.357 RESID 310 (L): HA 4.400 4.400 4.775 -0.375 RESID 310 (L): C 176.900 176.900 175.836 1.064 RESID 310 (L): CA 55.300 55.300 54.374 0.925 RESID 310 (L): CB 42.312 42.312 43.481 -1.169 RESID 310 (L): H 8.185 8.185 7.775 0.410 RESID 311 (V): N 120.941 120.941 119.386 1.555 RESID 311 (V): HA 4.130 4.130 4.496 -0.366 RESID 311 (V): C 175.100 175.100 175.531 -0.431 RESID 311 (V): CA 62.200 62.200 61.834 0.366 RESID 311 (V): CB 32.900 32.900 32.272 0.629 RESID 311 (V): H 7.989 7.989 8.248 -0.259 N HA C CA CB H RESID 203 (G): 3.361 ----- -1.360 -1.029 ----- 1.113 RESID 204 (E): 0.914 0.260 -1.987 -2.359 1.437 0.245 RESID 205 (E): 2.368 0.080 -1.825 -1.462 0.014 0.134 RESID 206 (M): 1.290 0.025 0.221 0.107 3.070 -0.281 RESID 207 (V): 5.554 -0.414 1.379 2.988 -1.368 -0.263 RESID 208 (L): 4.006 -0.189 0.293 0.475 1.089 -0.052 RESID 209 (T): -3.021 0.183 -1.100 -2.204 0.666 -0.585 RESID 210 (D): -0.056 0.095 0.462 -0.494 1.169 -0.136 RESID 211 (S): -1.039 0.100 0.671 0.053 1.865 0.151 RESID 212 (N): -2.870 0.039 -0.606 0.566 -0.046 0.561 RESID 213 (G): -5.789 ----- -0.377 -0.138 ----- -0.334 RESID 214 (E): 0.504 -0.301 0.174 0.804 -1.318 -0.116 RESID 215 (Q): 0.141 0.035 ----- -0.818 0.555 0.066 RESID 216 (P): ----- 0.085 0.084 0.259 0.395 ----- RESID 217 (L): 0.517 0.268 0.143 -1.259 1.142 0.325 RESID 218 (S): -6.018 0.141 -0.062 -0.235 0.518 -0.064 RESID 219 (A): -1.176 -0.076 0.230 0.252 0.603 0.101 RESID 220 (M): -0.790 0.323 0.121 -1.340 -0.266 0.251 RESID 221 (V): 0.766 -0.080 0.039 1.800 2.228 -0.679 RESID 222 (S): -2.527 0.114 -0.874 -0.910 1.134 0.577 RESID 223 (M): 0.598 -0.682 -0.092 0.070 -3.636 -0.211 RESID 224 (V): -1.445 0.492 0.614 1.530 -0.283 -0.836 RESID 225 (T): -7.049 -0.335 0.378 -0.632 0.963 -0.627 RESID 226 (K): -6.018 0.177 -1.211 -2.110 -0.151 -0.613 RESID 227 (D): -1.595 -0.430 -1.513 0.074 -1.780 -0.862 RESID 228 (N): -3.300 0.110 ----- -2.359 -0.638 0.519 RESID 229 (P): ----- -0.091 -0.553 0.770 2.504 ----- RESID 230 (G): -3.072 ----- 0.051 1.545 ----- 0.357 RESID 231 (V): -3.834 -1.190 1.624 3.247 -2.405 0.510 RESID 232 (V): 5.222 -0.385 0.432 0.835 -3.877 -0.338 RESID 233 (T): 0.855 -0.598 0.028 -0.419 -0.136 -0.254 RESID 234 (C): 3.494 0.214 -1.504 1.441 -0.250 -0.208 RESID 235 (L): -1.420 -0.040 0.146 -0.090 0.572 -0.676 RESID 236 (D): -4.947 1.132 -2.095 -2.038 -1.022 -0.196 RESID 237 (E): -2.608 -0.576 -0.797 -0.142 -1.041 -0.849 RESID 238 (A): -1.458 -0.142 0.008 1.089 0.998 -0.027 RESID 239 (R): -7.176 -0.067 1.265 -0.308 -0.442 -0.369 RESID 240 (H): -2.385 0.028 0.219 1.165 0.544 -0.727 RESID 241 (G): -0.337 ----- 0.617 0.724 ----- 0.785 RESID 242 (F): 4.577 -0.274 -0.355 -1.658 -1.135 2.329 RESID 243 (E): -1.105 -0.063 -0.191 1.209 -0.657 0.464 RESID 244 (T): 4.152 -0.571 -0.102 1.780 0.600 0.510 RESID 245 (G): 0.333 ----- 0.346 -0.242 ----- -0.644 RESID 246 (D): 0.130 -0.394 -0.497 1.762 -1.553 0.139 RESID 247 (F): 0.420 -0.238 1.290 -0.480 0.078 0.180 RESID 248 (V): -6.236 0.360 1.051 -1.212 0.426 -0.342 RESID 249 (S): -2.483 -0.370 -0.725 0.097 -1.430 -0.415 RESID 250 (F): -1.839 0.553 -0.827 -0.407 1.758 -0.002 RESID 251 (S): -3.382 -0.055 -0.239 0.167 0.018 -0.389 RESID 252 (E): -5.860 -0.145 -0.227 0.244 0.473 -0.107 RESID 253 (V): 2.549 -0.693 2.158 2.693 -1.209 0.857 RESID 254 (Q): -2.039 0.094 1.195 -1.148 -0.981 -0.334 RESID 255 (G): 4.849 ----- 0.544 0.345 ----- 0.678 RESID 256 (M): 2.910 -0.252 -0.382 0.377 2.760 -1.551 RESID 257 (I): -5.245 -0.450 1.236 0.921 -0.643 -0.900 RESID 258 (Q): 0.786 -0.401 -0.618 0.695 -3.885 0.400 RESID 259 (L): -4.987 0.371 -0.936 -1.299 1.089 -0.335 RESID 260 (N): -2.837 -0.178 -0.066 -0.916 -0.901 -0.624 RESID 261 (G): 4.559 ----- 1.072 1.360 ----- 0.429 RESID 262 (C): -2.561 -0.017 0.357 -0.652 -1.067 -0.162 RESID 263 (Q): -1.878 -0.001 ----- 0.104 -0.872 0.227 RESID 264 (P): ----- -0.163 -0.347 0.901 -0.204 ----- RESID 265 (M): 2.252 -0.088 -1.342 0.739 0.536 0.028 RESID 266 (E): 3.005 -0.532 1.788 0.305 0.540 -0.285 RESID 267 (I): -2.395 0.572 2.917 0.738 -0.470 -0.835 RESID 268 (K): -0.948 -0.028 0.241 1.283 0.021 -0.792 RESID 269 (V): 3.523 -0.347 0.310 2.931 0.454 0.192 RESID 270 (L): 1.206 0.382 -1.392 -1.353 1.085 -0.317 RESID 271 (G): 6.368 ----- ----- 0.313 ----- 0.347 RESID 272 (P): ----- -0.207 ----- -0.431 -0.550 ----- RESID 273 (Y): -5.479 0.152 0.545 -1.093 0.250 0.053 RESID 274 (T): -3.764 0.518 2.140 -0.376 2.620 -0.220 RESID 275 (F): -7.430 -0.557 -1.149 1.919 -1.633 -1.203 RESID 276 (S): 1.689 0.233 1.917 0.144 0.109 1.316 RESID 277 (I): -3.875 0.159 -1.495 1.017 -0.168 -0.330 RESID 278 (C): -0.508 0.658 -2.399 -4.402 3.001 -1.708 RESID 279 (D): -2.492 -0.206 0.923 2.257 -1.996 0.787 RESID 280 (T): 3.108 -0.328 -0.107 -4.718 -0.314 0.543 RESID 281 (S): 0.764 0.091 -0.662 1.463 0.196 -0.680 RESID 282 (N): -1.385 0.387 0.485 -2.051 0.164 0.472 RESID 283 (F): 1.062 0.197 -2.219 -6.261 -2.056 -0.344 RESID 284 (S): 6.069 -0.014 0.034 0.959 0.439 -0.276 RESID 285 (D): -2.455 -0.832 2.554 2.242 -3.759 -0.224 RESID 286 (Y): 5.803 -1.301 0.875 4.640 -1.251 0.848 RESID 287 (I): 2.865 0.076 -1.892 0.613 1.250 -1.500 RESID 288 (R): -4.722 -0.130 -0.582 0.561 -0.264 -1.138 RESID 289 (G): -4.232 ----- -0.272 -0.423 ----- -0.126 RESID 290 (G): -3.001 ----- 0.206 -0.163 ----- 0.095 RESID 291 (I): 2.054 0.109 0.893 0.187 -0.750 0.145 RESID 292 (V): 0.409 0.211 -0.914 -1.859 0.227 0.193 RESID 293 (S): -2.882 0.000 -0.275 -0.257 -1.080 -0.596 RESID 294 (Q): 0.460 -0.068 -0.484 -0.724 0.898 -0.149 RESID 295 (V): 3.067 -0.039 1.083 0.345 0.544 -0.356 RESID 296 (K): -3.145 0.117 -0.342 0.130 0.560 0.047 RESID 297 (V): -1.310 0.284 ----- -1.419 1.206 0.267 RESID 298 (P): ----- 0.117 0.211 -1.814 0.127 ----- RESID 299 (K): 4.987 -0.045 ----- 1.133 -2.227 0.665 RESID 300 (K): -4.619 0.071 0.151 0.710 0.587 -0.205 RESID 301 (I): 0.112 0.812 ----- -0.829 2.538 0.132 RESID 302 (S): -6.162 -0.412 -0.256 0.475 -1.017 -0.003 RESID 303 (F): 1.004 -0.012 ----- -4.567 -1.681 -0.303 RESID 304 (K): ----- -0.137 1.245 1.288 -0.826 ----- RESID 305 (S): 0.474 0.325 -0.370 0.214 0.079 -0.026 RESID 306 (L): 0.696 0.508 ----- -1.561 0.628 -0.131 RESID 307 (P): ----- -0.001 0.059 0.267 -0.313 ----- RESID 308 (A): -1.389 -0.040 0.323 0.820 -0.369 0.186 RESID 309 (S): -2.905 0.018 0.613 -0.265 1.495 -0.296 RESID 310 (L): -1.357 -0.375 1.064 0.925 -1.169 0.410 RESID 311 (V): 1.555 -0.366 -0.431 0.366 0.629 -0.259 DATA CS_STAT_INFO N RMS: 3.373 ppm Count: 103 Average Difference: 0.675 +/- 3.321 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 120 Average Difference: -0.008 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 100 Average Difference: -0.002 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.616 ppm Count: 110 Average Difference: 0.043 +/- 1.622 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 100 Average Difference: 0.050 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 103 Average Difference: 0.088 +/- 0.595 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 121.443 -1.144 RESID 202 (F): HA 4.610 4.610 4.667 -0.057 RESID 202 (F): C 176.200 176.200 176.722 -0.522 RESID 202 (F): CA 57.800 57.800 57.919 -0.119 RESID 202 (F): CB 39.500 39.500 39.646 -0.146 RESID 202 (F): H 8.290 8.290 8.183 0.107 RESID 203 (G): N 110.325 110.325 112.032 -1.707 RESID 203 (G): C 174.300 174.300 174.531 -0.231 RESID 203 (G): CA 45.400 45.400 44.825 0.575 RESID 203 (G): H 8.264 8.264 8.658 -0.394 RESID 204 (E): N 120.500 120.500 120.452 0.048 RESID 204 (E): HA 4.280 4.280 4.203 0.077 RESID 204 (E): C 176.500 176.500 177.444 -0.944 RESID 204 (E): CA 56.600 56.600 58.684 -2.084 RESID 204 (E): CB 30.500 30.500 29.392 1.108 RESID 204 (E): H 8.390 8.390 8.552 -0.162 RESID 205 (E): N 121.326 121.326 117.157 4.169 RESID 205 (E): HA 4.230 4.230 4.166 0.064 RESID 205 (E): C 176.300 176.300 176.144 0.156 RESID 205 (E): CA 56.700 56.700 58.337 -1.637 RESID 205 (E): CB 30.200 30.200 29.986 0.214 RESID 205 (E): H 8.510 8.510 8.515 -0.005 RESID 206 (M): N 121.575 121.575 118.644 2.931 RESID 206 (M): HA 4.430 4.430 4.652 -0.222 RESID 206 (M): C 175.700 175.700 174.294 1.406 RESID 206 (M): CA 55.600 55.600 54.768 0.832 RESID 206 (M): CB 33.000 33.000 34.504 -1.504 RESID 206 (M): H 8.280 8.280 7.848 0.432 RESID 207 (V): N 122.300 122.300 118.479 3.821 RESID 207 (V): HA 4.090 4.090 4.610 -0.520 RESID 207 (V): C 175.900 175.900 175.085 0.815 RESID 207 (V): CA 62.300 62.300 60.319 1.981 RESID 207 (V): CB 32.800 32.800 33.553 -0.753 RESID 207 (V): H 8.130 8.130 8.532 -0.402 RESID 208 (L): N 126.441 126.441 129.851 -3.410 RESID 208 (L): HA 4.450 4.450 4.617 -0.167 RESID 208 (L): C 177.300 177.300 176.984 0.316 RESID 208 (L): CA 55.000 55.000 54.925 0.075 RESID 208 (L): CB 42.400 42.400 40.414 1.986 RESID 208 (L): H 8.362 8.362 8.935 -0.573 RESID 209 (T): N 114.752 114.752 114.923 -0.171 RESID 209 (T): HA 4.350 4.350 4.506 -0.156 RESID 209 (T): C 174.200 174.200 175.138 -0.938 RESID 209 (T): CA 61.600 61.600 62.837 -1.237 RESID 209 (T): CB 69.925 69.925 69.794 0.131 RESID 209 (T): H 8.087 8.087 8.017 0.070 RESID 210 (D): N 122.500 122.500 120.975 1.525 RESID 210 (D): HA 4.640 4.640 4.822 -0.182 RESID 210 (D): C 176.500 176.500 175.910 0.590 RESID 210 (D): CA 54.300 54.300 53.812 0.488 RESID 210 (D): CB 41.400 41.400 42.293 -0.893 RESID 210 (D): H 8.324 8.324 8.400 -0.076 RESID 211 (S): N 116.300 116.300 117.653 -1.353 RESID 211 (S): HA 4.430 4.430 4.488 -0.058 RESID 211 (S): C 174.700 174.700 173.455 1.245 RESID 211 (S): CA 58.600 58.600 59.237 -0.637 RESID 211 (S): CB 63.700 63.700 63.216 0.484 RESID 211 (S): H 8.295 8.295 7.924 0.371 RESID 212 (N): N 120.626 120.626 124.118 -3.492 RESID 212 (N): HA 4.730 4.730 4.787 -0.057 RESID 212 (N): C 175.800 175.800 175.285 0.515 RESID 212 (N): CA 53.600 53.600 51.931 1.669 RESID 212 (N): CB 39.000 39.000 38.637 0.363 RESID 212 (N): H 8.500 8.500 9.746 -1.246 RESID 213 (G): N 108.767 108.767 111.028 -2.261 RESID 213 (G): C 174.100 174.100 174.450 -0.350 RESID 213 (G): CA 45.400 45.400 46.079 -0.679 RESID 213 (G): H 8.278 8.278 8.415 -0.137 RESID 214 (E): N 120.375 120.375 118.822 1.553 RESID 214 (E): HA 4.270 4.270 4.094 0.176 RESID 214 (E): C 176.300 176.300 176.111 0.189 RESID 214 (E): CA 56.400 56.400 57.728 -1.328 RESID 214 (E): CB 30.500 30.500 29.737 0.763 RESID 214 (E): H 8.207 8.207 8.252 -0.045 RESID 215 (Q): N 122.350 122.350 125.051 -2.701 RESID 215 (Q): HA 4.590 4.590 4.748 -0.158 RESID 215 (Q): CA 53.600 53.600 52.490 1.110 RESID 215 (Q): CB 28.870 28.870 28.989 -0.119 RESID 215 (Q): H 8.410 8.410 8.424 -0.014 RESID 216 (P): HA 4.430 4.430 4.461 -0.031 RESID 216 (P): C 176.700 176.700 176.016 0.684 RESID 216 (P): CA 62.800 62.800 62.901 -0.101 RESID 216 (P): CB 32.700 32.700 32.052 0.648 RESID 217 (L): N 124.300 124.300 126.073 -1.773 RESID 217 (L): HA 4.500 4.500 4.707 -0.207 RESID 217 (L): C 176.200 176.200 175.417 0.783 RESID 217 (L): CA 55.300 55.300 53.764 1.536 RESID 217 (L): CB 42.980 42.980 44.340 -1.360 RESID 217 (L): H 8.570 8.570 8.366 0.204 RESID 218 (S): N 115.300 115.300 122.470 -7.170 RESID 218 (S): HA 5.790 5.790 5.313 0.477 RESID 218 (S): C 172.900 172.900 173.093 -0.193 RESID 218 (S): CA 57.200 57.200 57.681 -0.481 RESID 218 (S): CB 67.300 67.300 65.116 2.184 RESID 218 (S): H 8.260 8.260 8.784 -0.524 RESID 219 (A): N 123.275 123.275 128.876 -5.601 RESID 219 (A): HA 4.780 4.780 4.835 -0.055 RESID 219 (A): C 175.300 175.300 175.499 -0.199 RESID 219 (A): CA 51.200 51.200 50.410 0.790 RESID 219 (A): CB 22.900 22.900 22.406 0.494 RESID 219 (A): H 9.353 9.353 9.359 -0.006 RESID 220 (M): N 118.970 118.970 121.233 -2.263 RESID 220 (M): HA 5.080 5.080 4.671 0.409 RESID 220 (M): C 176.300 176.300 175.918 0.382 RESID 220 (M): CA 54.700 54.700 55.855 -1.155 RESID 220 (M): CB 32.900 32.900 33.306 -0.406 RESID 220 (M): H 8.748 8.748 8.677 0.071 RESID 221 (V): N 124.211 124.211 125.186 -0.975 RESID 221 (V): HA 3.920 3.920 3.966 -0.046 RESID 221 (V): C 175.100 175.100 175.518 -0.418 RESID 221 (V): CA 64.000 64.000 62.642 1.358 RESID 221 (V): CB 33.500 33.500 31.321 2.179 RESID 221 (V): H 8.114 8.114 9.017 -0.903 RESID 222 (S): N 119.075 119.075 122.297 -3.222 RESID 222 (S): HA 4.720 4.720 4.521 0.199 RESID 222 (S): C 173.600 173.600 174.286 -0.686 RESID 222 (S): CA 58.200 58.200 59.953 -1.753 RESID 222 (S): CB 65.700 65.700 64.483 1.217 RESID 222 (S): H 9.344 9.344 8.947 0.397 RESID 223 (M): N 119.367 119.367 119.906 -0.539 RESID 223 (M): HA 4.040 4.040 4.135 -0.095 RESID 223 (M): C 173.100 173.100 173.206 -0.106 RESID 223 (M): CA 55.100 55.100 54.992 0.108 RESID 223 (M): CB 32.700 32.700 36.105 -3.405 RESID 223 (M): H 7.450 7.450 7.728 -0.278 RESID 224 (V): N 121.000 121.000 124.668 -3.668 RESID 224 (V): HA 4.650 4.650 4.316 0.334 RESID 224 (V): C 175.600 175.600 175.695 -0.095 RESID 224 (V): CA 61.900 61.900 60.561 1.339 RESID 224 (V): CB 34.491 34.491 34.612 -0.121 RESID 224 (V): H 5.910 5.910 7.537 -1.627 RESID 225 (T): N 115.726 115.726 117.920 -2.194 RESID 225 (T): HA 4.250 4.250 4.538 -0.288 RESID 225 (T): C 173.600 173.600 174.890 -1.290 RESID 225 (T): CA 60.900 60.900 60.825 0.076 RESID 225 (T): CB 70.700 70.700 70.353 0.347 RESID 225 (T): H 8.435 8.435 8.992 -0.557 RESID 226 (K): N 122.675 122.675 127.558 -4.883 RESID 226 (K): HA 4.290 4.290 4.262 0.028 RESID 226 (K): C 174.200 174.200 175.215 -1.015 RESID 226 (K): CA 54.700 54.700 56.898 -2.198 RESID 226 (K): CB 32.100 32.100 31.771 0.329 RESID 226 (K): H 8.286 8.286 8.799 -0.513 RESID 227 (D): N 123.841 123.841 123.433 0.408 RESID 227 (D): HA 4.400 4.400 4.778 -0.378 RESID 227 (D): C 172.100 172.100 173.384 -1.284 RESID 227 (D): CA 52.800 52.800 52.743 0.057 RESID 227 (D): CB 43.400 43.400 44.850 -1.450 RESID 227 (D): H 8.387 8.387 9.109 -0.722 RESID 228 (N): N 113.926 113.926 118.292 -4.366 RESID 228 (N): HA 5.290 5.290 5.119 0.171 RESID 228 (N): CA 48.600 48.600 51.085 -2.485 RESID 228 (N): CB 39.500 39.500 39.685 -0.185 RESID 228 (N): H 8.812 8.812 8.318 0.494 RESID 229 (P): HA 4.680 4.680 4.987 -0.307 RESID 229 (P): C 175.700 175.700 176.834 -1.134 RESID 229 (P): CA 63.500 63.500 62.532 0.967 RESID 229 (P): CB 35.200 35.200 32.627 2.573 RESID 230 (G): N 105.741 105.741 110.474 -4.733 RESID 230 (G): C 173.200 173.200 173.585 -0.385 RESID 230 (G): CA 46.500 46.500 45.024 1.476 RESID 230 (G): H 8.480 8.480 9.070 -0.590 RESID 231 (V): N 121.525 121.525 128.632 -7.107 RESID 231 (V): HA 4.220 4.220 5.160 -0.940 RESID 231 (V): C 175.800 175.800 175.139 0.661 RESID 231 (V): CA 62.500 62.500 61.306 1.194 RESID 231 (V): CB 33.400 33.400 33.658 -0.258 RESID 231 (V): H 8.178 8.178 7.935 0.243 RESID 232 (V): N 131.550 131.550 127.304 4.246 RESID 232 (V): HA 4.510 4.510 5.217 -0.707 RESID 232 (V): C 174.500 174.500 174.164 0.336 RESID 232 (V): CA 60.600 60.600 59.536 1.064 RESID 232 (V): CB 32.477 32.477 36.317 -3.840 RESID 232 (V): H 9.260 9.260 9.626 -0.366 RESID 233 (T): N 121.082 121.082 119.373 1.709 RESID 233 (T): HA 4.920 4.920 5.498 -0.578 RESID 233 (T): C 174.900 174.900 174.703 0.197 RESID 233 (T): CA 61.400 61.400 60.814 0.586 RESID 233 (T): CB 70.300 70.300 71.100 -0.800 RESID 233 (T): H 8.702 8.702 9.168 -0.466 RESID 234 (C): N 125.711 125.711 121.533 4.178 RESID 234 (C): HA 5.070 5.070 4.863 0.207 RESID 234 (C): C 173.700 173.700 175.277 -1.577 RESID 234 (C): CA 59.200 59.200 57.707 1.493 RESID 234 (C): CB 29.900 29.900 29.448 0.452 RESID 234 (C): H 8.962 8.962 9.183 -0.221 RESID 235 (L): N 122.311 122.311 123.421 -1.110 RESID 235 (L): HA 4.030 4.030 4.004 0.026 RESID 235 (L): C 177.000 177.000 176.967 0.033 RESID 235 (L): CA 56.000 56.000 55.929 0.071 RESID 235 (L): CB 43.130 43.130 42.843 0.287 RESID 235 (L): H 8.213 8.213 8.785 -0.572 RESID 236 (D): N 122.000 122.000 125.361 -3.361 RESID 236 (D): HA 4.020 4.020 3.115 0.905 RESID 236 (D): C 175.600 175.600 176.597 -0.997 RESID 236 (D): CA 55.400 55.400 56.640 -1.240 RESID 236 (D): CB 39.300 39.300 40.723 -1.423 RESID 236 (D): H 8.410 8.410 8.626 -0.216 RESID 237 (E): N 114.911 114.911 116.468 -1.557 RESID 237 (E): HA 3.540 3.540 4.053 -0.513 RESID 237 (E): C 175.400 175.400 176.232 -0.832 RESID 237 (E): CA 57.600 57.600 57.495 0.105 RESID 237 (E): CB 28.300 28.300 29.646 -1.346 RESID 237 (E): H 7.655 7.655 8.147 -0.492 RESID 238 (A): N 121.026 121.026 122.612 -1.586 RESID 238 (A): HA 4.380 4.380 4.237 0.143 RESID 238 (A): C 176.100 176.100 177.125 -1.025 RESID 238 (A): CA 51.900 51.900 52.525 -0.625 RESID 238 (A): CB 20.300 20.300 19.541 0.759 RESID 238 (A): H 7.467 7.467 7.431 0.036 RESID 239 (R): N 119.941 119.941 124.478 -4.537 RESID 239 (R): HA 4.000 4.000 4.404 -0.404 RESID 239 (R): C 177.500 177.500 175.894 1.606 RESID 239 (R): CA 55.900 55.900 54.722 1.178 RESID 239 (R): CB 29.600 29.600 29.666 -0.066 RESID 239 (R): H 8.135 8.135 8.419 -0.284 RESID 240 (H): N 120.575 120.575 120.192 0.383 RESID 240 (H): HA 4.020 4.020 3.798 0.222 RESID 240 (H): C 175.700 175.700 175.817 -0.117 RESID 240 (H): CA 57.300 57.300 56.758 0.542 RESID 240 (H): CB 29.059 29.059 28.627 0.432 RESID 240 (H): H 7.086 7.086 8.060 -0.974 RESID 241 (G): N 106.882 106.882 106.538 0.344 RESID 241 (G): C 175.400 175.400 174.797 0.603 RESID 241 (G): CA 45.600 45.600 44.885 0.715 RESID 241 (G): H 8.028 8.028 7.173 0.855 RESID 242 (F): N 123.975 123.975 118.719 5.256 RESID 242 (F): HA 4.670 4.670 4.754 -0.084 RESID 242 (F): C 175.100 175.100 176.341 -1.241 RESID 242 (F): CA 54.200 54.200 54.968 -0.768 RESID 242 (F): CB 39.300 39.300 39.703 -0.404 RESID 242 (F): H 10.751 10.751 8.180 2.571 RESID 243 (E): N 119.167 119.167 121.413 -2.246 RESID 243 (E): HA 4.690 4.690 4.696 -0.006 RESID 243 (E): C 175.800 175.800 176.002 -0.202 RESID 243 (E): CA 54.400 54.400 54.095 0.305 RESID 243 (E): CB 33.100 33.100 32.020 1.079 RESID 243 (E): H 8.858 8.858 8.636 0.222 RESID 244 (T): N 120.197 120.197 116.592 3.605 RESID 244 (T): HA 3.760 3.760 3.999 -0.239 RESID 244 (T): C 175.300 175.300 175.507 -0.207 RESID 244 (T): CA 65.700 65.700 64.937 0.763 RESID 244 (T): CB 69.300 69.300 68.325 0.976 RESID 244 (T): H 8.982 8.982 8.431 0.551 RESID 245 (G): N 117.026 117.026 117.076 -0.050 RESID 245 (G): C 174.500 174.500 174.022 0.478 RESID 245 (G): CA 44.477 44.477 44.938 -0.461 RESID 245 (G): H 8.582 8.582 9.188 -0.606 RESID 246 (D): N 121.025 121.025 120.743 0.282 RESID 246 (D): HA 4.510 4.510 4.761 -0.251 RESID 246 (D): C 174.100 174.100 174.772 -0.672 RESID 246 (D): CA 55.300 55.300 53.527 1.773 RESID 246 (D): CB 41.300 41.300 42.556 -1.256 RESID 246 (D): H 7.966 7.966 7.897 0.069 RESID 247 (F): N 117.867 117.867 117.399 0.468 RESID 247 (F): HA 5.160 5.160 5.359 -0.199 RESID 247 (F): C 176.500 176.500 175.092 1.408 RESID 247 (F): CA 56.300 56.300 56.739 -0.439 RESID 247 (F): CB 41.730 41.730 41.603 0.127 RESID 247 (F): H 8.770 8.770 8.518 0.252 RESID 248 (V): N 110.667 110.667 118.871 -8.204 RESID 248 (V): HA 5.370 5.370 5.028 0.342 RESID 248 (V): C 175.200 175.200 174.109 1.091 RESID 248 (V): CA 58.000 58.000 58.907 -0.907 RESID 248 (V): CB 35.765 35.765 35.083 0.682 RESID 248 (V): H 8.717 8.717 8.870 -0.153 RESID 249 (S): N 112.426 112.426 115.861 -3.435 RESID 249 (S): HA 4.740 4.740 4.880 -0.140 RESID 249 (S): C 172.500 172.500 172.899 -0.399 RESID 249 (S): CA 56.500 56.500 56.867 -0.367 RESID 249 (S): CB 65.700 65.700 65.721 -0.021 RESID 249 (S): H 8.447 8.447 8.716 -0.269 RESID 250 (F): N 119.556 119.556 119.336 0.220 RESID 250 (F): HA 5.740 5.740 5.553 0.187 RESID 250 (F): C 175.400 175.400 176.085 -0.685 RESID 250 (F): CA 57.100 57.100 56.717 0.383 RESID 250 (F): CB 43.600 43.600 43.149 0.451 RESID 250 (F): H 8.497 8.497 8.559 -0.062 RESID 251 (S): N 113.070 113.070 115.480 -2.410 RESID 251 (S): HA 4.790 4.790 4.920 -0.130 RESID 251 (S): C 173.300 173.300 173.440 -0.140 RESID 251 (S): CA 57.900 57.900 57.539 0.361 RESID 251 (S): CB 66.300 66.300 66.227 0.073 RESID 251 (S): H 8.840 8.840 9.250 -0.410 RESID 252 (E): N 112.900 112.900 119.162 -6.262 RESID 252 (E): HA 3.800 3.800 4.005 -0.205 RESID 252 (E): C 175.100 175.100 174.824 0.276 RESID 252 (E): CA 57.900 57.900 57.927 -0.027 RESID 252 (E): CB 27.500 27.500 27.101 0.400 RESID 252 (E): H 8.844 8.844 8.914 -0.070 RESID 253 (V): N 121.850 121.850 118.762 3.088 RESID 253 (V): HA 3.430 3.430 4.250 -0.820 RESID 253 (V): C 177.600 177.600 175.406 2.194 RESID 253 (V): CA 65.300 65.300 61.737 3.563 RESID 253 (V): CB 31.700 31.700 32.853 -1.153 RESID 253 (V): H 9.496 9.496 7.985 1.511 RESID 254 (Q): N 124.200 124.200 126.414 -2.214 RESID 254 (Q): HA 4.500 4.500 4.368 0.132 RESID 254 (Q): C 178.100 178.100 176.633 1.467 RESID 254 (Q): CA 54.800 54.800 55.557 -0.757 RESID 254 (Q): CB 28.900 28.900 29.888 -0.988 RESID 254 (Q): H 8.332 8.332 8.773 -0.441 RESID 255 (G): N 116.625 116.625 111.852 4.773 RESID 255 (G): C 175.200 175.200 175.164 0.036 RESID 255 (G): CA 46.500 46.500 46.306 0.194 RESID 255 (G): H 9.548 9.548 8.877 0.671 RESID 256 (M): N 127.475 127.475 124.184 3.291 RESID 256 (M): HA 4.440 4.440 4.733 -0.293 RESID 256 (M): C 176.500 176.500 177.542 -1.042 RESID 256 (M): CA 54.500 54.500 53.969 0.531 RESID 256 (M): CB 34.200 34.200 31.299 2.901 RESID 256 (M): H 6.530 6.530 8.049 -1.519 RESID 257 (I): N 114.067 114.067 117.974 -3.907 RESID 257 (I): HA 3.670 3.670 3.875 -0.205 RESID 257 (I): C 178.100 178.100 177.087 1.013 RESID 257 (I): CA 63.700 63.700 63.539 0.161 RESID 257 (I): CB 37.200 37.200 37.645 -0.445 RESID 257 (I): H 7.603 7.603 8.471 -0.868 RESID 258 (Q): N 121.541 121.541 120.518 1.023 RESID 258 (Q): HA 3.640 3.640 4.063 -0.423 RESID 258 (Q): C 177.800 177.800 177.591 0.209 RESID 258 (Q): CA 59.600 59.600 58.674 0.926 RESID 258 (Q): CB 24.312 24.312 28.423 -4.111 RESID 258 (Q): H 8.412 8.412 7.879 0.533 RESID 259 (L): N 113.497 113.497 118.160 -4.663 RESID 259 (L): HA 3.950 3.950 3.525 0.425 RESID 259 (L): C 178.100 178.100 179.043 -0.943 RESID 259 (L): CA 56.200 56.200 57.555 -1.355 RESID 259 (L): CB 41.859 41.859 40.940 0.919 RESID 259 (L): H 7.100 7.100 7.417 -0.317 RESID 260 (N): N 115.282 115.282 117.569 -2.287 RESID 260 (N): HA 4.620 4.620 4.808 -0.188 RESID 260 (N): C 177.200 177.200 177.295 -0.095 RESID 260 (N): CA 54.300 54.300 55.159 -0.859 RESID 260 (N): CB 37.659 37.659 38.573 -0.914 RESID 260 (N): H 7.084 7.084 7.683 -0.599 RESID 261 (G): N 110.497 110.497 105.658 4.839 RESID 261 (G): C 174.900 174.900 174.310 0.590 RESID 261 (G): CA 45.900 45.900 44.484 1.416 RESID 261 (G): H 8.588 8.588 7.866 0.722 RESID 262 (C): N 116.756 116.756 119.354 -2.598 RESID 262 (C): HA 4.570 4.570 4.621 -0.051 RESID 262 (C): C 175.100 175.100 174.857 0.243 RESID 262 (C): CA 58.000 58.000 58.044 -0.044 RESID 262 (C): CB 29.030 29.030 29.844 -0.814 RESID 262 (C): H 7.403 7.403 7.609 -0.206 RESID 263 (Q): N 122.456 122.456 122.439 0.017 RESID 263 (Q): HA 4.450 4.450 4.547 -0.097 RESID 263 (Q): CA 54.900 54.900 54.603 0.297 RESID 263 (Q): CB 27.300 27.300 28.304 -1.004 RESID 263 (Q): H 8.670 8.670 8.419 0.251 RESID 264 (P): HA 4.540 4.540 4.598 -0.058 RESID 264 (P): C 176.000 176.000 176.072 -0.072 RESID 264 (P): CA 63.800 63.800 63.312 0.487 RESID 264 (P): CB 32.200 32.200 32.279 -0.079 RESID 265 (M): N 121.911 121.911 120.132 1.779 RESID 265 (M): HA 4.960 4.960 4.997 -0.037 RESID 265 (M): C 173.600 173.600 173.790 -0.190 RESID 265 (M): CA 53.900 53.900 53.585 0.315 RESID 265 (M): CB 36.100 36.100 37.075 -0.975 RESID 265 (M): H 9.112 9.112 8.998 0.114 RESID 266 (E): N 125.641 125.641 120.563 5.078 RESID 266 (E): HA 3.850 3.850 3.839 0.011 RESID 266 (E): C 177.800 177.800 175.457 2.343 RESID 266 (E): CA 55.800 55.800 56.114 -0.314 RESID 266 (E): CB 30.594 30.594 30.171 0.423 RESID 266 (E): H 8.368 8.368 8.252 0.116 RESID 267 (I): N 117.256 117.256 119.704 -2.448 RESID 267 (I): HA 5.440 5.440 4.798 0.642 RESID 267 (I): C 177.000 177.000 173.820 3.180 RESID 267 (I): CA 59.400 59.400 58.540 0.860 RESID 267 (I): CB 41.577 41.577 41.934 -0.357 RESID 267 (I): H 7.952 7.952 8.560 -0.608 RESID 268 (K): N 121.375 121.375 123.557 -2.182 RESID 268 (K): HA 4.670 4.670 4.691 -0.021 RESID 268 (K): C 175.600 175.600 175.211 0.389 RESID 268 (K): CA 55.800 55.800 54.547 1.253 RESID 268 (K): CB 34.000 34.000 34.347 -0.347 RESID 268 (K): H 7.924 7.924 8.604 -0.680 RESID 269 (V): N 126.326 126.326 122.362 3.964 RESID 269 (V): HA 3.940 3.940 4.212 -0.272 RESID 269 (V): C 175.800 175.800 175.706 0.094 RESID 269 (V): CA 65.500 65.500 63.462 2.038 RESID 269 (V): CB 31.800 31.800 31.945 -0.145 RESID 269 (V): H 8.903 8.903 8.808 0.095 RESID 270 (L): N 129.100 129.100 127.047 2.053 RESID 270 (L): HA 4.570 4.570 4.582 -0.012 RESID 270 (L): C 176.300 176.300 177.380 -1.080 RESID 270 (L): CA 54.800 54.800 54.930 -0.130 RESID 270 (L): CB 43.300 43.300 42.652 0.648 RESID 270 (L): H 8.094 8.094 9.231 -1.137 RESID 271 (G): N 109.811 109.811 105.734 4.077 RESID 271 (G): CA 45.000 45.000 44.842 0.159 RESID 271 (G): H 8.155 8.155 7.855 0.300 RESID 272 (P): HA 4.010 4.010 4.221 -0.211 RESID 272 (P): CA 64.200 64.200 64.724 -0.524 RESID 272 (P): CB 31.512 31.512 32.105 -0.593 RESID 273 (Y): N 110.250 110.250 114.574 -4.324 RESID 273 (Y): HA 5.070 5.070 4.945 0.125 RESID 273 (Y): C 175.700 175.700 174.928 0.772 RESID 273 (Y): CA 56.500 56.500 57.064 -0.564 RESID 273 (Y): CB 39.900 39.900 39.245 0.655 RESID 273 (Y): H 8.286 8.286 8.161 0.125 RESID 274 (T): N 109.652 109.652 117.358 -7.706 RESID 274 (T): HA 5.990 5.990 5.449 0.541 RESID 274 (T): C 175.400 175.400 173.327 2.073 RESID 274 (T): CA 59.500 59.500 61.358 -1.858 RESID 274 (T): CB 73.400 73.400 70.255 3.145 RESID 274 (T): H 7.322 7.322 7.428 -0.106 RESID 275 (F): N 117.511 117.511 125.500 -7.989 RESID 275 (F): HA 5.230 5.230 5.639 -0.409 RESID 275 (F): C 171.600 171.600 172.540 -0.940 RESID 275 (F): CA 56.600 56.600 54.661 1.939 RESID 275 (F): CB 41.400 41.400 43.076 -1.676 RESID 275 (F): H 8.450 8.450 9.639 -1.189 RESID 276 (S): N 116.875 116.875 114.832 2.043 RESID 276 (S): HA 5.750 5.750 5.513 0.237 RESID 276 (S): C 175.000 175.000 173.378 1.622 RESID 276 (S): CA 56.400 56.400 56.294 0.106 RESID 276 (S): CB 66.700 66.700 65.762 0.938 RESID 276 (S): H 10.234 10.234 8.833 1.401 RESID 277 (I): N 112.382 112.382 115.296 -2.914 RESID 277 (I): HA 4.880 4.880 4.702 0.178 RESID 277 (I): C 174.700 174.700 176.682 -1.982 RESID 277 (I): CA 59.900 59.900 59.297 0.603 RESID 277 (I): CB 39.400 39.400 41.540 -2.140 RESID 277 (I): H 8.372 8.372 8.467 -0.096 RESID 278 (C): N 117.170 117.170 121.439 -4.269 RESID 278 (C): HA 4.870 4.870 3.917 0.953 RESID 278 (C): C 172.700 172.700 174.072 -1.372 RESID 278 (C): CA 56.100 56.100 63.184 -7.084 RESID 278 (C): CB 30.859 30.859 27.535 3.324 RESID 278 (C): H 6.890 6.890 9.282 -2.392 RESID 279 (D): N 117.241 117.241 115.981 1.260 RESID 279 (D): HA 4.680 4.680 4.871 -0.191 RESID 279 (D): C 177.200 177.200 176.344 0.856 RESID 279 (D): CA 55.700 55.700 53.210 2.490 RESID 279 (D): CB 40.000 40.000 42.571 -2.571 RESID 279 (D): H 8.387 8.387 7.661 0.726 RESID 280 (T): N 121.511 121.511 118.317 3.194 RESID 280 (T): HA 3.270 3.270 3.053 0.217 RESID 280 (T): C 176.400 176.400 175.838 0.562 RESID 280 (T): CA 60.300 60.300 64.982 -4.682 RESID 280 (T): CB 68.600 68.600 68.752 -0.152 RESID 280 (T): H 8.845 8.845 8.373 0.472 RESID 281 (S): N 118.311 118.311 116.882 1.429 RESID 281 (S): HA 4.290 4.290 4.109 0.181 RESID 281 (S): C 174.300 174.300 175.021 -0.721 RESID 281 (S): CA 62.900 62.900 61.715 1.185 RESID 281 (S): CB 63.000 63.000 62.739 0.261 RESID 281 (S): H 8.302 8.302 8.853 -0.551 RESID 282 (N): N 116.341 116.341 117.851 -1.510 RESID 282 (N): HA 5.020 5.020 4.541 0.479 RESID 282 (N): C 175.700 175.700 175.513 0.187 RESID 282 (N): CA 52.300 52.300 54.028 -1.728 RESID 282 (N): CB 39.100 39.100 38.658 0.441 RESID 282 (N): H 8.177 8.177 7.670 0.507 RESID 283 (F): N 121.126 121.126 119.330 1.796 RESID 283 (F): HA 4.760 4.760 4.452 0.308 RESID 283 (F): C 174.800 174.800 176.825 -2.025 RESID 283 (F): CA 53.000 53.000 59.832 -6.832 RESID 283 (F): CB 37.747 37.747 39.615 -1.868 RESID 283 (F): H 7.602 7.602 7.627 -0.025 RESID 284 (S): N 115.267 115.267 108.929 6.338 RESID 284 (S): HA 4.540 4.540 4.460 0.080 RESID 284 (S): C 172.200 172.200 172.173 0.027 RESID 284 (S): CA 59.200 59.200 58.523 0.677 RESID 284 (S): CB 63.800 63.800 63.415 0.385 RESID 284 (S): H 8.080 8.080 8.495 -0.415 RESID 285 (D): N 117.352 117.352 120.932 -3.580 RESID 285 (D): HA 4.130 4.130 4.971 -0.841 RESID 285 (D): C 176.100 176.100 174.231 1.869 RESID 285 (D): CA 55.700 55.700 53.068 2.632 RESID 285 (D): CB 40.700 40.700 44.428 -3.728 RESID 285 (D): H 7.902 7.902 7.608 0.294 RESID 286 (Y): N 121.600 121.600 122.537 -0.937 RESID 286 (Y): HA 3.870 3.870 4.578 -0.708 RESID 286 (Y): C 175.100 175.100 174.825 0.275 RESID 286 (Y): CA 61.200 61.200 58.591 2.609 RESID 286 (Y): CB 39.900 39.900 38.842 1.058 RESID 286 (Y): H 9.200 9.200 8.560 0.640 RESID 287 (I): N 126.000 126.000 128.652 -2.652 RESID 287 (I): HA 4.040 4.040 4.074 -0.034 RESID 287 (I): C 173.800 173.800 175.515 -1.715 RESID 287 (I): CA 63.100 63.100 61.992 1.108 RESID 287 (I): CB 40.982 40.982 39.512 1.470 RESID 287 (I): H 7.180 7.180 8.611 -1.431 RESID 288 (R): N 111.075 111.075 115.209 -4.134 RESID 288 (R): HA 4.510 4.510 4.228 0.282 RESID 288 (R): C 173.800 173.800 175.513 -1.713 RESID 288 (R): CA 56.000 56.000 54.843 1.157 RESID 288 (R): CB 31.000 31.000 33.721 -2.721 RESID 288 (R): H 6.310 6.310 7.083 -0.773 RESID 289 (G): N 105.011 105.011 108.458 -3.447 RESID 289 (G): C 174.000 174.000 173.717 0.283 RESID 289 (G): CA 44.900 44.900 45.558 -0.658 RESID 289 (G): H 8.540 8.540 8.614 -0.074 RESID 290 (G): N 105.652 105.652 109.288 -3.636 RESID 290 (G): C 173.400 173.400 173.164 0.236 RESID 290 (G): CA 44.600 44.600 44.702 -0.102 RESID 290 (G): H 8.172 8.172 8.021 0.151 RESID 291 (I): N 126.175 126.175 125.331 0.844 RESID 291 (I): HA 4.930 4.930 5.045 -0.115 RESID 291 (I): C 175.400 175.400 174.390 1.010 RESID 291 (I): CA 60.500 60.500 60.472 0.028 RESID 291 (I): CB 40.912 40.912 40.687 0.225 RESID 291 (I): H 9.396 9.396 9.288 0.108 RESID 292 (V): N 127.800 127.800 127.923 -0.123 RESID 292 (V): HA 4.960 4.960 4.937 0.023 RESID 292 (V): C 173.100 173.100 173.879 -0.779 RESID 292 (V): CA 57.800 57.800 59.403 -1.603 RESID 292 (V): CB 34.350 34.350 35.343 -0.993 RESID 292 (V): H 9.432 9.432 9.211 0.221 RESID 293 (S): N 120.970 120.970 123.822 -2.852 RESID 293 (S): HA 5.380 5.380 5.629 -0.249 RESID 293 (S): C 173.300 173.300 172.359 0.941 RESID 293 (S): CA 56.700 56.700 56.957 -0.257 RESID 293 (S): CB 66.000 66.000 66.719 -0.719 RESID 293 (S): H 8.620 8.620 9.085 -0.465 RESID 294 (Q): N 122.400 122.400 124.312 -1.912 RESID 294 (Q): HA 4.250 4.250 4.264 -0.014 RESID 294 (Q): C 175.600 175.600 174.661 0.939 RESID 294 (Q): CA 56.200 56.200 55.830 0.370 RESID 294 (Q): CB 30.700 30.700 30.256 0.444 RESID 294 (Q): H 8.400 8.400 9.185 -0.785 RESID 295 (V): N 124.450 124.450 126.887 -2.437 RESID 295 (V): HA 4.110 4.110 4.241 -0.131 RESID 295 (V): C 175.500 175.500 174.418 1.082 RESID 295 (V): CA 61.400 61.400 60.885 0.515 RESID 295 (V): CB 33.600 33.600 32.554 1.046 RESID 295 (V): H 8.584 8.584 9.132 -0.548 RESID 296 (K): N 126.326 126.326 129.313 -2.987 RESID 296 (K): HA 4.350 4.350 4.210 0.140 RESID 296 (K): C 175.800 175.800 176.600 -0.800 RESID 296 (K): CA 55.700 55.700 55.336 0.364 RESID 296 (K): CB 32.300 32.300 31.049 1.251 RESID 296 (K): H 8.504 8.504 8.544 -0.040 RESID 297 (V): N 123.000 123.000 123.459 -0.459 RESID 297 (V): HA 4.280 4.280 4.232 0.048 RESID 297 (V): CA 59.500 59.500 59.737 -0.237 RESID 297 (V): CB 32.600 32.600 31.770 0.830 RESID 297 (V): H 8.033 8.033 7.767 0.266 RESID 298 (P): HA 4.310 4.310 4.323 -0.013 RESID 298 (P): C 176.600 176.600 176.842 -0.242 RESID 298 (P): CA 63.100 63.100 63.953 -0.853 RESID 298 (P): CB 32.100 32.100 31.886 0.214 RESID 299 (K): N 121.600 121.600 119.444 2.156 RESID 299 (K): HA 4.300 4.300 4.153 0.147 RESID 299 (K): CA 56.300 56.300 56.471 -0.171 RESID 299 (K): CB 32.167 32.167 32.894 -0.727 RESID 299 (K): H 8.270 8.270 7.714 0.556 RESID 300 (K): N 121.600 121.600 121.868 -0.268 RESID 300 (K): HA 4.300 4.300 4.226 0.074 RESID 300 (K): C 176.300 176.300 176.837 -0.537 RESID 300 (K): CA 56.200 56.200 56.306 -0.106 RESID 300 (K): CB 33.200 33.200 32.561 0.639 RESID 300 (K): H 8.270 8.270 8.314 -0.044 RESID 301 (I): N 122.500 122.500 120.895 1.605 RESID 301 (I): HA 4.930 4.930 4.424 0.506 RESID 301 (I): CA 60.900 60.900 60.484 0.416 RESID 301 (I): CB 41.035 41.035 38.081 2.954 RESID 301 (I): H 8.140 8.140 8.340 -0.200 RESID 302 (S): N 114.296 114.296 123.777 -9.481 RESID 302 (S): HA 4.408 4.408 4.490 -0.082 RESID 302 (S): C 173.000 173.000 174.257 -1.257 RESID 302 (S): CA 58.200 58.200 58.561 -0.361 RESID 302 (S): CB 63.887 63.887 62.569 1.318 RESID 302 (S): H 8.269 8.269 8.736 -0.467 RESID 303 (F): N 123.025 123.025 122.512 0.513 RESID 303 (F): HA 4.656 4.656 4.912 -0.256 RESID 303 (F): CA 52.700 52.700 56.009 -3.309 RESID 303 (F): CB 39.427 39.427 40.738 -1.311 RESID 303 (F): H 7.998 7.998 7.466 0.532 RESID 304 (K): HA 4.290 4.290 4.220 0.070 RESID 304 (K): C 176.000 176.000 176.427 -0.427 RESID 304 (K): CA 56.200 56.200 56.167 0.033 RESID 304 (K): CB 33.300 33.300 32.354 0.946 RESID 305 (S): N 117.130 117.130 119.269 -2.139 RESID 305 (S): HA 4.410 4.410 4.151 0.259 RESID 305 (S): C 173.900 173.900 174.458 -0.558 RESID 305 (S): CA 58.100 58.100 58.137 -0.037 RESID 305 (S): CB 63.900 63.900 63.745 0.155 RESID 305 (S): H 8.168 8.168 8.164 0.004 RESID 306 (L): N 125.211 125.211 126.017 -0.806 RESID 306 (L): HA 4.600 4.600 4.287 0.313 RESID 306 (L): CA 53.200 53.200 54.159 -0.959 RESID 306 (L): CB 41.873 41.873 41.794 0.079 RESID 306 (L): H 8.214 8.214 8.323 -0.109 RESID 307 (P): HA 4.380 4.380 4.265 0.115 RESID 307 (P): C 176.700 176.700 176.900 -0.200 RESID 307 (P): CA 63.200 63.200 63.881 -0.681 RESID 307 (P): CB 32.000 32.000 31.667 0.333 RESID 308 (A): N 123.975 123.975 121.551 2.424 RESID 308 (A): HA 4.260 4.260 4.306 -0.046 RESID 308 (A): C 177.900 177.900 176.807 1.093 RESID 308 (A): CA 52.800 52.800 51.644 1.156 RESID 308 (A): CB 19.200 19.200 19.625 -0.425 RESID 308 (A): H 8.318 8.318 7.578 0.740 RESID 309 (S): N 114.167 114.167 114.981 -0.814 RESID 309 (S): HA 4.380 4.380 4.326 0.054 RESID 309 (S): C 174.300 174.300 174.593 -0.293 RESID 309 (S): CA 58.200 58.200 58.694 -0.494 RESID 309 (S): CB 63.800 63.800 63.371 0.429 RESID 309 (S): H 8.150 8.150 8.204 -0.054 RESID 310 (L): N 123.985 123.985 125.070 -1.085 RESID 310 (L): HA 4.400 4.400 4.472 -0.072 RESID 310 (L): C 176.900 176.900 177.048 -0.148 RESID 310 (L): CA 55.300 55.300 54.572 0.728 RESID 310 (L): CB 42.312 42.312 42.683 -0.371 RESID 310 (L): H 8.185 8.185 8.361 -0.176 RESID 311 (V): N 120.941 120.941 118.201 2.740 RESID 311 (V): HA 4.130 4.130 4.209 -0.079 RESID 311 (V): C 175.100 175.100 175.376 -0.276 RESID 311 (V): CA 62.200 62.200 62.361 -0.161 RESID 311 (V): CB 32.900 32.900 32.379 0.521 RESID 311 (V): H 7.989 7.989 8.181 -0.192 N HA C CA CB H RESID 203 (G): -1.707 ----- -0.231 0.575 ----- -0.394 RESID 204 (E): 0.048 0.077 -0.944 -2.084 1.108 -0.162 RESID 205 (E): 4.169 0.064 0.156 -1.637 0.214 -0.005 RESID 206 (M): 2.931 -0.222 1.406 0.832 -1.504 0.432 RESID 207 (V): 3.821 -0.520 0.815 1.981 -0.753 -0.402 RESID 208 (L): -3.410 -0.167 0.316 0.075 1.986 -0.573 RESID 209 (T): -0.171 -0.156 -0.938 -1.237 0.131 0.070 RESID 210 (D): 1.525 -0.182 0.590 0.488 -0.893 -0.076 RESID 211 (S): -1.353 -0.058 1.245 -0.637 0.484 0.371 RESID 212 (N): -3.492 -0.057 0.515 1.669 0.363 -1.246 RESID 213 (G): -2.261 ----- -0.350 -0.679 ----- -0.137 RESID 214 (E): 1.553 0.176 0.189 -1.328 0.763 -0.045 RESID 215 (Q): -2.701 -0.158 ----- 1.110 -0.119 -0.014 RESID 216 (P): ----- -0.031 0.684 -0.101 0.648 ----- RESID 217 (L): -1.773 -0.207 0.783 1.536 -1.360 0.204 RESID 218 (S): -7.170 0.477 -0.193 -0.481 2.184 -0.524 RESID 219 (A): -5.601 -0.055 -0.199 0.790 0.494 -0.006 RESID 220 (M): -2.263 0.409 0.382 -1.155 -0.406 0.071 RESID 221 (V): -0.975 -0.046 -0.418 1.358 2.179 -0.903 RESID 222 (S): -3.222 0.199 -0.686 -1.753 1.217 0.397 RESID 223 (M): -0.539 -0.095 -0.106 0.108 -3.405 -0.278 RESID 224 (V): -3.668 0.334 -0.095 1.339 -0.121 -1.627 RESID 225 (T): -2.194 -0.288 -1.290 0.076 0.347 -0.557 RESID 226 (K): -4.883 0.028 -1.015 -2.198 0.329 -0.513 RESID 227 (D): 0.408 -0.378 -1.284 0.057 -1.450 -0.722 RESID 228 (N): -4.366 0.171 ----- -2.485 -0.185 0.494 RESID 229 (P): ----- -0.307 -1.134 0.967 2.573 ----- RESID 230 (G): -4.733 ----- -0.385 1.476 ----- -0.590 RESID 231 (V): -7.107 -0.940 0.661 1.194 -0.258 0.243 RESID 232 (V): 4.246 -0.707 0.336 1.064 -3.840 -0.366 RESID 233 (T): 1.709 -0.578 0.197 0.586 -0.800 -0.466 RESID 234 (C): 4.178 0.207 -1.577 1.493 0.452 -0.221 RESID 235 (L): -1.110 0.026 0.033 0.071 0.287 -0.572 RESID 236 (D): -3.361 0.905 -0.997 -1.240 -1.423 -0.216 RESID 237 (E): -1.557 -0.513 -0.832 0.105 -1.346 -0.492 RESID 238 (A): -1.586 0.143 -1.025 -0.625 0.759 0.036 RESID 239 (R): -4.537 -0.404 1.606 1.178 -0.066 -0.284 RESID 240 (H): 0.383 0.222 -0.117 0.542 0.432 -0.974 RESID 241 (G): 0.344 ----- 0.603 0.715 ----- 0.855 RESID 242 (F): 5.256 -0.084 -1.241 -0.768 -0.404 2.571 RESID 243 (E): -2.246 -0.006 -0.202 0.305 1.079 0.222 RESID 244 (T): 3.605 -0.239 -0.207 0.763 0.976 0.551 RESID 245 (G): -0.050 ----- 0.478 -0.461 ----- -0.606 RESID 246 (D): 0.282 -0.251 -0.672 1.773 -1.256 0.069 RESID 247 (F): 0.468 -0.199 1.408 -0.439 0.127 0.252 RESID 248 (V): -8.204 0.342 1.091 -0.907 0.682 -0.153 RESID 249 (S): -3.435 -0.140 -0.399 -0.367 -0.021 -0.269 RESID 250 (F): 0.220 0.187 -0.685 0.383 0.451 -0.062 RESID 251 (S): -2.410 -0.130 -0.140 0.361 0.073 -0.410 RESID 252 (E): -6.262 -0.205 0.276 -0.027 0.400 -0.070 RESID 253 (V): 3.088 -0.820 2.194 3.563 -1.153 1.511 RESID 254 (Q): -2.214 0.132 1.467 -0.757 -0.988 -0.441 RESID 255 (G): 4.773 ----- 0.036 0.194 ----- 0.671 RESID 256 (M): 3.291 -0.293 -1.042 0.531 2.901 -1.519 RESID 257 (I): -3.907 -0.205 1.013 0.161 -0.445 -0.868 RESID 258 (Q): 1.023 -0.423 0.209 0.926 -4.111 0.533 RESID 259 (L): -4.663 0.425 -0.943 -1.355 0.919 -0.317 RESID 260 (N): -2.287 -0.188 -0.095 -0.859 -0.914 -0.599 RESID 261 (G): 4.839 ----- 0.590 1.416 ----- 0.722 RESID 262 (C): -2.598 -0.051 0.243 -0.044 -0.814 -0.206 RESID 263 (Q): 0.017 -0.097 ----- 0.297 -1.004 0.251 RESID 264 (P): ----- -0.058 -0.072 0.487 -0.079 ----- RESID 265 (M): 1.779 -0.037 -0.190 0.315 -0.975 0.114 RESID 266 (E): 5.078 0.011 2.343 -0.314 0.423 0.116 RESID 267 (I): -2.448 0.642 3.180 0.860 -0.357 -0.608 RESID 268 (K): -2.182 -0.021 0.389 1.253 -0.347 -0.680 RESID 269 (V): 3.964 -0.272 0.094 2.038 -0.145 0.095 RESID 270 (L): 2.053 -0.012 -1.080 -0.130 0.648 -1.137 RESID 271 (G): 4.077 ----- ----- 0.159 ----- 0.300 RESID 272 (P): ----- -0.211 ----- -0.524 -0.593 ----- RESID 273 (Y): -4.324 0.125 0.772 -0.564 0.655 0.125 RESID 274 (T): -7.706 0.541 2.073 -1.858 3.145 -0.106 RESID 275 (F): -7.989 -0.409 -0.940 1.939 -1.676 -1.189 RESID 276 (S): 2.043 0.237 1.622 0.106 0.938 1.401 RESID 277 (I): -2.914 0.178 -1.982 0.603 -2.140 -0.096 RESID 278 (C): -4.269 0.953 -1.372 -7.084 3.324 -2.392 RESID 279 (D): 1.260 -0.191 0.856 2.490 -2.571 0.726 RESID 280 (T): 3.194 0.217 0.562 -4.682 -0.152 0.472 RESID 281 (S): 1.429 0.181 -0.721 1.185 0.261 -0.551 RESID 282 (N): -1.510 0.479 0.187 -1.728 0.441 0.507 RESID 283 (F): 1.796 0.308 -2.025 -6.832 -1.868 -0.025 RESID 284 (S): 6.338 0.080 0.027 0.677 0.385 -0.415 RESID 285 (D): -3.580 -0.841 1.869 2.632 -3.728 0.294 RESID 286 (Y): -0.937 -0.708 0.275 2.609 1.058 0.640 RESID 287 (I): -2.652 -0.034 -1.715 1.108 1.470 -1.431 RESID 288 (R): -4.134 0.282 -1.713 1.157 -2.721 -0.773 RESID 289 (G): -3.447 ----- 0.283 -0.658 ----- -0.074 RESID 290 (G): -3.636 ----- 0.236 -0.102 ----- 0.151 RESID 291 (I): 0.844 -0.115 1.010 0.028 0.225 0.108 RESID 292 (V): -0.123 0.023 -0.779 -1.603 -0.993 0.221 RESID 293 (S): -2.852 -0.249 0.941 -0.257 -0.719 -0.465 RESID 294 (Q): -1.912 -0.014 0.939 0.370 0.444 -0.785 RESID 295 (V): -2.437 -0.131 1.082 0.515 1.046 -0.548 RESID 296 (K): -2.987 0.140 -0.800 0.364 1.251 -0.040 RESID 297 (V): -0.459 0.048 ----- -0.237 0.830 0.266 RESID 298 (P): ----- -0.013 -0.242 -0.853 0.214 ----- RESID 299 (K): 2.156 0.147 ----- -0.171 -0.727 0.556 RESID 300 (K): -0.268 0.074 -0.537 -0.106 0.639 -0.044 RESID 301 (I): 1.605 0.506 ----- 0.416 2.954 -0.200 RESID 302 (S): -9.481 -0.082 -1.257 -0.361 1.318 -0.467 RESID 303 (F): 0.513 -0.256 ----- -3.309 -1.311 0.532 RESID 304 (K): ----- 0.070 -0.427 0.033 0.946 ----- RESID 305 (S): -2.139 0.259 -0.558 -0.037 0.155 0.004 RESID 306 (L): -0.806 0.313 ----- -0.959 0.079 -0.109 RESID 307 (P): ----- 0.115 -0.200 -0.681 0.333 ----- RESID 308 (A): 2.424 -0.046 1.093 1.156 -0.425 0.740 RESID 309 (S): -0.814 0.054 -0.293 -0.494 0.429 -0.054 RESID 310 (L): -1.085 -0.072 -0.148 0.728 -0.371 -0.176 RESID 311 (V): 2.740 -0.079 -0.276 -0.161 0.521 -0.192 DATA CS_STAT_INFO N RMS: 3.427 ppm Count: 103 Average Difference: 0.940 +/- 3.312 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 120 Average Difference: -0.012 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 100 Average Difference: -0.021 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.540 ppm Count: 110 Average Difference: 0.020 +/- 1.547 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 100 Average Difference: 0.024 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 103 Average Difference: 0.121 +/- 0.653 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 119.666 0.633 RESID 202 (F): HA 4.610 4.610 4.403 0.207 RESID 202 (F): C 176.200 176.200 178.077 -1.877 RESID 202 (F): CA 57.800 57.800 59.903 -2.103 RESID 202 (F): CB 39.500 39.500 39.281 0.219 RESID 202 (F): H 8.290 8.290 7.998 0.292 RESID 203 (G): N 110.325 110.325 106.845 3.480 RESID 203 (G): C 174.300 174.300 175.468 -1.168 RESID 203 (G): CA 45.400 45.400 46.852 -1.452 RESID 203 (G): H 8.264 8.264 8.665 -0.401 RESID 204 (E): N 120.500 120.500 118.482 2.018 RESID 204 (E): HA 4.280 4.280 4.068 0.212 RESID 204 (E): C 176.500 176.500 176.733 -0.233 RESID 204 (E): CA 56.600 56.600 57.685 -1.085 RESID 204 (E): CB 30.500 30.500 28.130 2.370 RESID 204 (E): H 8.390 8.390 8.731 -0.341 RESID 205 (E): N 121.326 121.326 117.203 4.123 RESID 205 (E): HA 4.230 4.230 4.095 0.135 RESID 205 (E): C 176.300 176.300 177.469 -1.169 RESID 205 (E): CA 56.700 56.700 57.458 -0.758 RESID 205 (E): CB 30.200 30.200 29.269 0.931 RESID 205 (E): H 8.510 8.510 7.606 0.904 RESID 206 (M): N 121.575 121.575 118.970 2.605 RESID 206 (M): HA 4.430 4.430 4.245 0.185 RESID 206 (M): C 175.700 175.700 176.078 -0.378 RESID 206 (M): CA 55.600 55.600 55.921 -0.321 RESID 206 (M): CB 33.000 33.000 33.107 -0.107 RESID 206 (M): H 8.280 8.280 7.474 0.806 RESID 207 (V): N 122.300 122.300 116.525 5.775 RESID 207 (V): HA 4.090 4.090 4.285 -0.195 RESID 207 (V): C 175.900 175.900 176.432 -0.532 RESID 207 (V): CA 62.300 62.300 60.848 1.452 RESID 207 (V): CB 32.800 32.800 32.885 -0.085 RESID 207 (V): H 8.130 8.130 8.072 0.058 RESID 208 (L): N 126.441 126.441 121.228 5.213 RESID 208 (L): HA 4.450 4.450 4.390 0.060 RESID 208 (L): C 177.300 177.300 177.493 -0.193 RESID 208 (L): CA 55.000 55.000 54.785 0.215 RESID 208 (L): CB 42.400 42.400 39.176 3.224 RESID 208 (L): H 8.362 8.362 8.630 -0.268 RESID 209 (T): N 114.752 114.752 113.792 0.960 RESID 209 (T): HA 4.350 4.350 4.120 0.230 RESID 209 (T): C 174.200 174.200 175.851 -1.651 RESID 209 (T): CA 61.600 61.600 64.147 -2.547 RESID 209 (T): CB 69.925 69.925 68.747 1.178 RESID 209 (T): H 8.087 8.087 8.725 -0.638 RESID 210 (D): N 122.500 122.500 123.091 -0.591 RESID 210 (D): HA 4.640 4.640 4.415 0.225 RESID 210 (D): C 176.500 176.500 176.382 0.118 RESID 210 (D): CA 54.300 54.300 56.677 -2.377 RESID 210 (D): CB 41.400 41.400 40.961 0.439 RESID 210 (D): H 8.324 8.324 8.572 -0.248 RESID 211 (S): N 116.300 116.300 116.423 -0.123 RESID 211 (S): HA 4.430 4.430 4.262 0.168 RESID 211 (S): C 174.700 174.700 174.094 0.606 RESID 211 (S): CA 58.600 58.600 58.314 0.286 RESID 211 (S): CB 63.700 63.700 62.192 1.508 RESID 211 (S): H 8.295 8.295 7.719 0.576 RESID 212 (N): N 120.626 120.626 125.179 -4.553 RESID 212 (N): HA 4.730 4.730 4.350 0.380 RESID 212 (N): C 175.800 175.800 176.460 -0.660 RESID 212 (N): CA 53.600 53.600 54.162 -0.562 RESID 212 (N): CB 39.000 39.000 38.258 0.743 RESID 212 (N): H 8.500 8.500 8.115 0.385 RESID 213 (G): N 108.767 108.767 112.410 -3.643 RESID 213 (G): C 174.100 174.100 174.553 -0.453 RESID 213 (G): CA 45.400 45.400 45.747 -0.347 RESID 213 (G): H 8.278 8.278 8.107 0.171 RESID 214 (E): N 120.375 120.375 119.505 0.870 RESID 214 (E): HA 4.270 4.270 3.941 0.329 RESID 214 (E): C 176.300 176.300 176.547 -0.247 RESID 214 (E): CA 56.400 56.400 56.752 -0.352 RESID 214 (E): CB 30.500 30.500 28.912 1.588 RESID 214 (E): H 8.207 8.207 7.953 0.254 RESID 215 (Q): N 122.350 122.350 123.712 -1.362 RESID 215 (Q): HA 4.590 4.590 4.644 -0.054 RESID 215 (Q): CA 53.600 53.600 53.292 0.307 RESID 215 (Q): CB 28.870 28.870 27.530 1.340 RESID 215 (Q): H 8.410 8.410 7.989 0.421 RESID 216 (P): HA 4.430 4.430 4.279 0.151 RESID 216 (P): C 176.700 176.700 176.165 0.535 RESID 216 (P): CA 62.800 62.800 63.276 -0.476 RESID 216 (P): CB 32.700 32.700 32.035 0.665 RESID 217 (L): N 124.300 124.300 124.819 -0.519 RESID 217 (L): HA 4.500 4.500 4.528 -0.028 RESID 217 (L): C 176.200 176.200 176.376 -0.176 RESID 217 (L): CA 55.300 55.300 54.965 0.335 RESID 217 (L): CB 42.980 42.980 42.425 0.555 RESID 217 (L): H 8.570 8.570 8.654 -0.084 RESID 218 (S): N 115.300 115.300 119.607 -4.307 RESID 218 (S): HA 5.790 5.790 4.910 0.880 RESID 218 (S): C 172.900 172.900 172.562 0.338 RESID 218 (S): CA 57.200 57.200 57.178 0.021 RESID 218 (S): CB 67.300 67.300 66.105 1.195 RESID 218 (S): H 8.260 8.260 8.511 -0.251 RESID 219 (A): N 123.275 123.275 124.444 -1.169 RESID 219 (A): HA 4.780 4.780 4.738 0.042 RESID 219 (A): C 175.300 175.300 175.303 -0.003 RESID 219 (A): CA 51.200 51.200 51.121 0.079 RESID 219 (A): CB 22.900 22.900 22.608 0.292 RESID 219 (A): H 9.353 9.353 9.188 0.165 RESID 220 (M): N 118.970 118.970 121.223 -2.253 RESID 220 (M): HA 5.080 5.080 4.757 0.323 RESID 220 (M): C 176.300 176.300 176.156 0.144 RESID 220 (M): CA 54.700 54.700 56.158 -1.458 RESID 220 (M): CB 32.900 32.900 33.585 -0.685 RESID 220 (M): H 8.748 8.748 8.587 0.161 RESID 221 (V): N 124.211 124.211 124.514 -0.303 RESID 221 (V): HA 3.920 3.920 4.030 -0.110 RESID 221 (V): C 175.100 175.100 175.210 -0.110 RESID 221 (V): CA 64.000 64.000 62.673 1.327 RESID 221 (V): CB 33.500 33.500 31.418 2.082 RESID 221 (V): H 8.114 8.114 8.810 -0.696 RESID 222 (S): N 119.075 119.075 122.325 -3.250 RESID 222 (S): HA 4.720 4.720 4.405 0.315 RESID 222 (S): C 173.600 173.600 174.129 -0.529 RESID 222 (S): CA 58.200 58.200 60.143 -1.943 RESID 222 (S): CB 65.700 65.700 63.941 1.759 RESID 222 (S): H 9.344 9.344 8.766 0.578 RESID 223 (M): N 119.367 119.367 117.462 1.905 RESID 223 (M): HA 4.040 4.040 4.033 0.007 RESID 223 (M): C 173.100 173.100 173.467 -0.367 RESID 223 (M): CA 55.100 55.100 54.563 0.537 RESID 223 (M): CB 32.700 32.700 36.314 -3.614 RESID 223 (M): H 7.450 7.450 7.540 -0.090 RESID 224 (V): N 121.000 121.000 122.334 -1.334 RESID 224 (V): HA 4.650 4.650 4.403 0.247 RESID 224 (V): C 175.600 175.600 175.730 -0.130 RESID 224 (V): CA 61.900 61.900 60.539 1.361 RESID 224 (V): CB 34.491 34.491 35.023 -0.531 RESID 224 (V): H 5.910 5.910 7.486 -1.576 RESID 225 (T): N 115.726 115.726 118.497 -2.771 RESID 225 (T): HA 4.250 4.250 4.541 -0.291 RESID 225 (T): C 173.600 173.600 174.584 -0.984 RESID 225 (T): CA 60.900 60.900 60.748 0.152 RESID 225 (T): CB 70.700 70.700 70.322 0.378 RESID 225 (T): H 8.435 8.435 9.132 -0.697 RESID 226 (K): N 122.675 122.675 127.656 -4.981 RESID 226 (K): HA 4.290 4.290 4.231 0.059 RESID 226 (K): C 174.200 174.200 175.446 -1.246 RESID 226 (K): CA 54.700 54.700 56.638 -1.938 RESID 226 (K): CB 32.100 32.100 31.819 0.281 RESID 226 (K): H 8.286 8.286 8.845 -0.559 RESID 227 (D): N 123.841 123.841 123.171 0.670 RESID 227 (D): HA 4.400 4.400 4.799 -0.399 RESID 227 (D): C 172.100 172.100 173.488 -1.388 RESID 227 (D): CA 52.800 52.800 52.983 -0.183 RESID 227 (D): CB 43.400 43.400 45.087 -1.687 RESID 227 (D): H 8.387 8.387 9.020 -0.633 RESID 228 (N): N 113.926 113.926 118.633 -4.707 RESID 228 (N): HA 5.290 5.290 5.043 0.247 RESID 228 (N): CA 48.600 48.600 50.806 -2.206 RESID 228 (N): CB 39.500 39.500 40.141 -0.641 RESID 228 (N): H 8.812 8.812 8.351 0.461 RESID 229 (P): HA 4.680 4.680 5.146 -0.466 RESID 229 (P): C 175.700 175.700 176.419 -0.719 RESID 229 (P): CA 63.500 63.500 62.892 0.607 RESID 229 (P): CB 35.200 35.200 32.855 2.345 RESID 230 (G): N 105.741 105.741 109.145 -3.404 RESID 230 (G): C 173.200 173.200 173.190 0.010 RESID 230 (G): CA 46.500 46.500 44.889 1.611 RESID 230 (G): H 8.480 8.480 8.716 -0.236 RESID 231 (V): N 121.525 121.525 125.055 -3.530 RESID 231 (V): HA 4.220 4.220 5.442 -1.222 RESID 231 (V): C 175.800 175.800 174.190 1.610 RESID 231 (V): CA 62.500 62.500 59.412 3.088 RESID 231 (V): CB 33.400 33.400 35.288 -1.888 RESID 231 (V): H 8.178 8.178 8.476 -0.298 RESID 232 (V): N 131.550 131.550 126.520 5.030 RESID 232 (V): HA 4.510 4.510 5.239 -0.729 RESID 232 (V): C 174.500 174.500 174.176 0.324 RESID 232 (V): CA 60.600 60.600 59.359 1.240 RESID 232 (V): CB 32.477 32.477 36.499 -4.022 RESID 232 (V): H 9.260 9.260 9.685 -0.425 RESID 233 (T): N 121.082 121.082 119.136 1.946 RESID 233 (T): HA 4.920 4.920 5.409 -0.489 RESID 233 (T): C 174.900 174.900 174.715 0.185 RESID 233 (T): CA 61.400 61.400 60.634 0.766 RESID 233 (T): CB 70.300 70.300 70.603 -0.303 RESID 233 (T): H 8.702 8.702 9.153 -0.451 RESID 234 (C): N 125.711 125.711 121.901 3.810 RESID 234 (C): HA 5.070 5.070 4.797 0.273 RESID 234 (C): C 173.700 173.700 175.434 -1.734 RESID 234 (C): CA 59.200 59.200 57.306 1.894 RESID 234 (C): CB 29.900 29.900 29.251 0.649 RESID 234 (C): H 8.962 8.962 9.201 -0.239 RESID 235 (L): N 122.311 122.311 125.221 -2.910 RESID 235 (L): HA 4.030 4.030 4.016 0.014 RESID 235 (L): C 177.000 177.000 177.118 -0.118 RESID 235 (L): CA 56.000 56.000 56.116 -0.116 RESID 235 (L): CB 43.130 43.130 42.636 0.494 RESID 235 (L): H 8.213 8.213 8.799 -0.586 RESID 236 (D): N 122.000 122.000 125.267 -3.267 RESID 236 (D): HA 4.020 4.020 3.607 0.413 RESID 236 (D): C 175.600 175.600 176.229 -0.629 RESID 236 (D): CA 55.400 55.400 56.577 -1.177 RESID 236 (D): CB 39.300 39.300 40.874 -1.575 RESID 236 (D): H 8.410 8.410 8.678 -0.268 RESID 237 (E): N 114.911 114.911 116.294 -1.383 RESID 237 (E): HA 3.540 3.540 3.999 -0.459 RESID 237 (E): C 175.400 175.400 176.429 -1.029 RESID 237 (E): CA 57.600 57.600 57.370 0.230 RESID 237 (E): CB 28.300 28.300 29.655 -1.355 RESID 237 (E): H 7.655 7.655 8.104 -0.449 RESID 238 (A): N 121.026 121.026 122.995 -1.969 RESID 238 (A): HA 4.380 4.380 4.215 0.165 RESID 238 (A): C 176.100 176.100 176.976 -0.876 RESID 238 (A): CA 51.900 51.900 52.363 -0.463 RESID 238 (A): CB 20.300 20.300 19.598 0.702 RESID 238 (A): H 7.467 7.467 7.433 0.034 RESID 239 (R): N 119.941 119.941 123.724 -3.783 RESID 239 (R): HA 4.000 4.000 4.224 -0.224 RESID 239 (R): C 177.500 177.500 175.879 1.621 RESID 239 (R): CA 55.900 55.900 54.982 0.918 RESID 239 (R): CB 29.600 29.600 30.062 -0.462 RESID 239 (R): H 8.135 8.135 8.344 -0.209 RESID 240 (H): N 120.575 120.575 121.273 -0.698 RESID 240 (H): HA 4.020 4.020 3.983 0.037 RESID 240 (H): C 175.700 175.700 175.873 -0.173 RESID 240 (H): CA 57.300 57.300 56.124 1.176 RESID 240 (H): CB 29.059 29.059 28.832 0.227 RESID 240 (H): H 7.086 7.086 7.627 -0.541 RESID 241 (G): N 106.882 106.882 107.291 -0.409 RESID 241 (G): C 175.400 175.400 174.978 0.422 RESID 241 (G): CA 45.600 45.600 45.073 0.527 RESID 241 (G): H 8.028 8.028 7.642 0.386 RESID 242 (F): N 123.975 123.975 121.302 2.673 RESID 242 (F): HA 4.670 4.670 4.689 -0.019 RESID 242 (F): C 175.100 175.100 174.790 0.310 RESID 242 (F): CA 54.200 54.200 56.132 -1.932 RESID 242 (F): CB 39.300 39.300 39.683 -0.383 RESID 242 (F): H 10.751 10.751 8.621 2.130 RESID 243 (E): N 119.167 119.167 119.930 -0.763 RESID 243 (E): HA 4.690 4.690 4.738 -0.048 RESID 243 (E): C 175.800 175.800 175.682 0.118 RESID 243 (E): CA 54.400 54.400 54.106 0.294 RESID 243 (E): CB 33.100 33.100 34.291 -1.191 RESID 243 (E): H 8.858 8.858 9.518 -0.660 RESID 244 (T): N 120.197 120.197 116.519 3.678 RESID 244 (T): HA 3.760 3.760 4.071 -0.311 RESID 244 (T): C 175.300 175.300 175.723 -0.423 RESID 244 (T): CA 65.700 65.700 64.931 0.769 RESID 244 (T): CB 69.300 69.300 68.544 0.756 RESID 244 (T): H 8.982 8.982 8.630 0.352 RESID 245 (G): N 117.026 117.026 116.821 0.205 RESID 245 (G): C 174.500 174.500 174.463 0.037 RESID 245 (G): CA 44.477 44.477 44.584 -0.107 RESID 245 (G): H 8.582 8.582 9.121 -0.539 RESID 246 (D): N 121.025 121.025 121.775 -0.750 RESID 246 (D): HA 4.510 4.510 4.668 -0.158 RESID 246 (D): C 174.100 174.100 174.727 -0.627 RESID 246 (D): CA 55.300 55.300 55.819 -0.519 RESID 246 (D): CB 41.300 41.300 42.053 -0.753 RESID 246 (D): H 7.966 7.966 8.115 -0.149 RESID 247 (F): N 117.867 117.867 119.172 -1.305 RESID 247 (F): HA 5.160 5.160 5.175 -0.015 RESID 247 (F): C 176.500 176.500 175.164 1.336 RESID 247 (F): CA 56.300 56.300 57.342 -1.042 RESID 247 (F): CB 41.730 41.730 40.680 1.050 RESID 247 (F): H 8.770 8.770 8.822 -0.052 RESID 248 (V): N 110.667 110.667 116.779 -6.112 RESID 248 (V): HA 5.370 5.370 5.090 0.280 RESID 248 (V): C 175.200 175.200 174.368 0.832 RESID 248 (V): CA 58.000 58.000 58.998 -0.998 RESID 248 (V): CB 35.765 35.765 35.395 0.370 RESID 248 (V): H 8.717 8.717 8.997 -0.280 RESID 249 (S): N 112.426 112.426 115.363 -2.937 RESID 249 (S): HA 4.740 4.740 4.916 -0.176 RESID 249 (S): C 172.500 172.500 172.938 -0.438 RESID 249 (S): CA 56.500 56.500 57.144 -0.644 RESID 249 (S): CB 65.700 65.700 66.819 -1.119 RESID 249 (S): H 8.447 8.447 8.705 -0.258 RESID 250 (F): N 119.556 119.556 118.946 0.610 RESID 250 (F): HA 5.740 5.740 5.650 0.090 RESID 250 (F): C 175.400 175.400 175.817 -0.417 RESID 250 (F): CA 57.100 57.100 56.288 0.812 RESID 250 (F): CB 43.600 43.600 43.192 0.408 RESID 250 (F): H 8.497 8.497 8.461 0.036 RESID 251 (S): N 113.070 113.070 114.067 -0.997 RESID 251 (S): HA 4.790 4.790 5.012 -0.222 RESID 251 (S): C 173.300 173.300 173.653 -0.353 RESID 251 (S): CA 57.900 57.900 57.760 0.141 RESID 251 (S): CB 66.300 66.300 66.144 0.156 RESID 251 (S): H 8.840 8.840 9.363 -0.523 RESID 252 (E): N 112.900 112.900 118.069 -5.169 RESID 252 (E): HA 3.800 3.800 4.031 -0.231 RESID 252 (E): C 175.100 175.100 175.134 -0.034 RESID 252 (E): CA 57.900 57.900 57.950 -0.050 RESID 252 (E): CB 27.500 27.500 27.121 0.379 RESID 252 (E): H 8.844 8.844 8.924 -0.080 RESID 253 (V): N 121.850 121.850 119.243 2.607 RESID 253 (V): HA 3.430 3.430 4.191 -0.761 RESID 253 (V): C 177.600 177.600 175.722 1.878 RESID 253 (V): CA 65.300 65.300 62.139 3.161 RESID 253 (V): CB 31.700 31.700 31.820 -0.120 RESID 253 (V): H 9.496 9.496 8.380 1.116 RESID 254 (Q): N 124.200 124.200 125.959 -1.759 RESID 254 (Q): HA 4.500 4.500 4.455 0.045 RESID 254 (Q): C 178.100 178.100 176.509 1.591 RESID 254 (Q): CA 54.800 54.800 55.379 -0.579 RESID 254 (Q): CB 28.900 28.900 29.895 -0.995 RESID 254 (Q): H 8.332 8.332 8.584 -0.252 RESID 255 (G): N 116.625 116.625 111.963 4.662 RESID 255 (G): C 175.200 175.200 174.956 0.244 RESID 255 (G): CA 46.500 46.500 46.257 0.243 RESID 255 (G): H 9.548 9.548 8.898 0.650 RESID 256 (M): N 127.475 127.475 124.110 3.365 RESID 256 (M): HA 4.440 4.440 4.771 -0.331 RESID 256 (M): C 176.500 176.500 177.584 -1.084 RESID 256 (M): CA 54.500 54.500 53.963 0.537 RESID 256 (M): CB 34.200 34.200 31.371 2.829 RESID 256 (M): H 6.530 6.530 8.004 -1.474 RESID 257 (I): N 114.067 114.067 118.405 -4.338 RESID 257 (I): HA 3.670 3.670 3.926 -0.256 RESID 257 (I): C 178.100 178.100 177.073 1.027 RESID 257 (I): CA 63.700 63.700 63.597 0.103 RESID 257 (I): CB 37.200 37.200 37.766 -0.566 RESID 257 (I): H 7.603 7.603 8.495 -0.892 RESID 258 (Q): N 121.541 121.541 119.623 1.918 RESID 258 (Q): HA 3.640 3.640 4.025 -0.385 RESID 258 (Q): C 177.800 177.800 178.631 -0.831 RESID 258 (Q): CA 59.600 59.600 59.123 0.477 RESID 258 (Q): CB 24.312 24.312 28.203 -3.891 RESID 258 (Q): H 8.412 8.412 8.125 0.287 RESID 259 (L): N 113.497 113.497 118.997 -5.500 RESID 259 (L): HA 3.950 3.950 3.470 0.480 RESID 259 (L): C 178.100 178.100 179.038 -0.938 RESID 259 (L): CA 56.200 56.200 57.551 -1.351 RESID 259 (L): CB 41.859 41.859 40.764 1.095 RESID 259 (L): H 7.100 7.100 7.424 -0.324 RESID 260 (N): N 115.282 115.282 117.459 -2.177 RESID 260 (N): HA 4.620 4.620 4.793 -0.173 RESID 260 (N): C 177.200 177.200 177.307 -0.107 RESID 260 (N): CA 54.300 54.300 55.176 -0.876 RESID 260 (N): CB 37.659 37.659 38.528 -0.869 RESID 260 (N): H 7.084 7.084 7.719 -0.635 RESID 261 (G): N 110.497 110.497 105.823 4.674 RESID 261 (G): C 174.900 174.900 174.125 0.775 RESID 261 (G): CA 45.900 45.900 44.567 1.333 RESID 261 (G): H 8.588 8.588 7.825 0.763 RESID 262 (C): N 116.756 116.756 120.053 -3.297 RESID 262 (C): HA 4.570 4.570 4.548 0.022 RESID 262 (C): C 175.100 175.100 174.789 0.311 RESID 262 (C): CA 58.000 58.000 58.747 -0.747 RESID 262 (C): CB 29.030 29.030 29.729 -0.699 RESID 262 (C): H 7.403 7.403 7.461 -0.058 RESID 263 (Q): N 122.456 122.456 124.301 -1.845 RESID 263 (Q): HA 4.450 4.450 4.436 0.014 RESID 263 (Q): CA 54.900 54.900 54.999 -0.099 RESID 263 (Q): CB 27.300 27.300 28.299 -0.999 RESID 263 (Q): H 8.670 8.670 8.544 0.126 RESID 264 (P): HA 4.540 4.540 4.736 -0.196 RESID 264 (P): C 176.000 176.000 175.987 0.013 RESID 264 (P): CA 63.800 63.800 62.938 0.862 RESID 264 (P): CB 32.200 32.200 32.425 -0.225 RESID 265 (M): N 121.911 121.911 119.573 2.338 RESID 265 (M): HA 4.960 4.960 5.109 -0.149 RESID 265 (M): C 173.600 173.600 174.560 -0.960 RESID 265 (M): CA 53.900 53.900 54.220 -0.320 RESID 265 (M): CB 36.100 36.100 36.873 -0.773 RESID 265 (M): H 9.112 9.112 8.941 0.171 RESID 266 (E): N 125.641 125.641 121.812 3.829 RESID 266 (E): HA 3.850 3.850 3.912 -0.062 RESID 266 (E): C 177.800 177.800 175.858 1.942 RESID 266 (E): CA 55.800 55.800 56.076 -0.276 RESID 266 (E): CB 30.594 30.594 30.012 0.582 RESID 266 (E): H 8.368 8.368 8.446 -0.078 RESID 267 (I): N 117.256 117.256 118.127 -0.871 RESID 267 (I): HA 5.440 5.440 4.674 0.766 RESID 267 (I): C 177.000 177.000 173.264 3.736 RESID 267 (I): CA 59.400 59.400 58.414 0.986 RESID 267 (I): CB 41.577 41.577 42.144 -0.567 RESID 267 (I): H 7.952 7.952 8.447 -0.495 RESID 268 (K): N 121.375 121.375 121.529 -0.154 RESID 268 (K): HA 4.670 4.670 4.816 -0.146 RESID 268 (K): C 175.600 175.600 174.866 0.734 RESID 268 (K): CA 55.800 55.800 54.240 1.560 RESID 268 (K): CB 34.000 34.000 35.500 -1.500 RESID 268 (K): H 7.924 7.924 8.467 -0.543 RESID 269 (V): N 126.326 126.326 124.785 1.541 RESID 269 (V): HA 3.940 3.940 4.542 -0.602 RESID 269 (V): C 175.800 175.800 175.319 0.481 RESID 269 (V): CA 65.500 65.500 62.367 3.133 RESID 269 (V): CB 31.800 31.800 31.550 0.250 RESID 269 (V): H 8.903 8.903 8.156 0.747 RESID 270 (L): N 129.100 129.100 127.443 1.657 RESID 270 (L): HA 4.570 4.570 4.216 0.354 RESID 270 (L): C 176.300 176.300 177.604 -1.304 RESID 270 (L): CA 54.800 54.800 56.247 -1.447 RESID 270 (L): CB 43.300 43.300 42.196 1.104 RESID 270 (L): H 8.094 8.094 8.542 -0.448 RESID 271 (G): N 109.811 109.811 104.354 5.457 RESID 271 (G): CA 45.000 45.000 44.167 0.833 RESID 271 (G): H 8.155 8.155 7.804 0.351 RESID 272 (P): HA 4.010 4.010 4.228 -0.218 RESID 272 (P): CA 64.200 64.200 64.764 -0.564 RESID 272 (P): CB 31.512 31.512 32.302 -0.790 RESID 273 (Y): N 110.250 110.250 114.996 -4.746 RESID 273 (Y): HA 5.070 5.070 5.181 -0.111 RESID 273 (Y): C 175.700 175.700 174.787 0.913 RESID 273 (Y): CA 56.500 56.500 56.790 -0.290 RESID 273 (Y): CB 39.900 39.900 39.718 0.182 RESID 273 (Y): H 8.286 8.286 8.220 0.066 RESID 274 (T): N 109.652 109.652 113.643 -3.991 RESID 274 (T): HA 5.990 5.990 5.533 0.457 RESID 274 (T): C 175.400 175.400 173.308 2.092 RESID 274 (T): CA 59.500 59.500 60.081 -0.581 RESID 274 (T): CB 73.400 73.400 70.580 2.820 RESID 274 (T): H 7.322 7.322 7.549 -0.227 RESID 275 (F): N 117.511 117.511 124.349 -6.838 RESID 275 (F): HA 5.230 5.230 5.804 -0.574 RESID 275 (F): C 171.600 171.600 172.592 -0.992 RESID 275 (F): CA 56.600 56.600 54.553 2.047 RESID 275 (F): CB 41.400 41.400 42.869 -1.469 RESID 275 (F): H 8.450 8.450 9.562 -1.112 RESID 276 (S): N 116.875 116.875 115.144 1.731 RESID 276 (S): HA 5.750 5.750 5.701 0.049 RESID 276 (S): C 175.000 175.000 173.139 1.861 RESID 276 (S): CA 56.400 56.400 56.425 -0.025 RESID 276 (S): CB 66.700 66.700 66.039 0.661 RESID 276 (S): H 10.234 10.234 9.079 1.155 RESID 277 (I): N 112.382 112.382 115.534 -3.152 RESID 277 (I): HA 4.880 4.880 4.659 0.221 RESID 277 (I): C 174.700 174.700 175.924 -1.224 RESID 277 (I): CA 59.900 59.900 59.111 0.789 RESID 277 (I): CB 39.400 39.400 41.362 -1.962 RESID 277 (I): H 8.372 8.372 8.786 -0.414 RESID 278 (C): N 117.170 117.170 120.883 -3.713 RESID 278 (C): HA 4.870 4.870 3.917 0.953 RESID 278 (C): C 172.700 172.700 173.929 -1.229 RESID 278 (C): CA 56.100 56.100 63.909 -7.809 RESID 278 (C): CB 30.859 30.859 27.990 2.869 RESID 278 (C): H 6.890 6.890 9.209 -2.319 RESID 279 (D): N 117.241 117.241 114.815 2.426 RESID 279 (D): HA 4.680 4.680 4.920 -0.240 RESID 279 (D): C 177.200 177.200 176.357 0.843 RESID 279 (D): CA 55.700 55.700 53.152 2.548 RESID 279 (D): CB 40.000 40.000 42.479 -2.479 RESID 279 (D): H 8.387 8.387 7.657 0.730 RESID 280 (T): N 121.511 121.511 118.356 3.155 RESID 280 (T): HA 3.270 3.270 2.997 0.273 RESID 280 (T): C 176.400 176.400 175.768 0.632 RESID 280 (T): CA 60.300 60.300 64.907 -4.607 RESID 280 (T): CB 68.600 68.600 68.819 -0.219 RESID 280 (T): H 8.845 8.845 8.249 0.596 RESID 281 (S): N 118.311 118.311 116.715 1.596 RESID 281 (S): HA 4.290 4.290 4.167 0.123 RESID 281 (S): C 174.300 174.300 175.299 -0.999 RESID 281 (S): CA 62.900 62.900 61.224 1.676 RESID 281 (S): CB 63.000 63.000 62.777 0.223 RESID 281 (S): H 8.302 8.302 8.786 -0.484 RESID 282 (N): N 116.341 116.341 117.660 -1.319 RESID 282 (N): HA 5.020 5.020 4.571 0.449 RESID 282 (N): C 175.700 175.700 175.375 0.325 RESID 282 (N): CA 52.300 52.300 54.088 -1.788 RESID 282 (N): CB 39.100 39.100 38.500 0.600 RESID 282 (N): H 8.177 8.177 7.572 0.605 RESID 283 (F): N 121.126 121.126 118.923 2.203 RESID 283 (F): HA 4.760 4.760 4.516 0.244 RESID 283 (F): C 174.800 174.800 176.729 -1.929 RESID 283 (F): CA 53.000 53.000 59.546 -6.546 RESID 283 (F): CB 37.747 37.747 39.738 -1.991 RESID 283 (F): H 7.602 7.602 7.637 -0.035 RESID 284 (S): N 115.267 115.267 109.687 5.580 RESID 284 (S): HA 4.540 4.540 4.477 0.063 RESID 284 (S): C 172.200 172.200 172.263 -0.063 RESID 284 (S): CA 59.200 59.200 58.491 0.709 RESID 284 (S): CB 63.800 63.800 63.402 0.398 RESID 284 (S): H 8.080 8.080 8.501 -0.421 RESID 285 (D): N 117.352 117.352 120.917 -3.565 RESID 285 (D): HA 4.130 4.130 4.992 -0.862 RESID 285 (D): C 176.100 176.100 174.288 1.812 RESID 285 (D): CA 55.700 55.700 53.008 2.692 RESID 285 (D): CB 40.700 40.700 44.322 -3.622 RESID 285 (D): H 7.902 7.902 7.713 0.189 RESID 286 (Y): N 121.600 121.600 122.616 -1.016 RESID 286 (Y): HA 3.870 3.870 4.708 -0.838 RESID 286 (Y): C 175.100 175.100 174.742 0.358 RESID 286 (Y): CA 61.200 61.200 58.186 3.014 RESID 286 (Y): CB 39.900 39.900 39.193 0.707 RESID 286 (Y): H 9.200 9.200 8.539 0.661 RESID 287 (I): N 126.000 126.000 128.126 -2.126 RESID 287 (I): HA 4.040 4.040 3.888 0.152 RESID 287 (I): C 173.800 173.800 175.349 -1.549 RESID 287 (I): CA 63.100 63.100 62.378 0.722 RESID 287 (I): CB 40.982 40.982 39.042 1.940 RESID 287 (I): H 7.180 7.180 8.571 -1.391 RESID 288 (R): N 111.075 111.075 114.289 -3.214 RESID 288 (R): HA 4.510 4.510 4.133 0.377 RESID 288 (R): C 173.800 173.800 175.002 -1.202 RESID 288 (R): CA 56.000 56.000 54.958 1.042 RESID 288 (R): CB 31.000 31.000 33.766 -2.766 RESID 288 (R): H 6.310 6.310 7.136 -0.826 RESID 289 (G): N 105.011 105.011 107.036 -2.025 RESID 289 (G): C 174.000 174.000 173.284 0.716 RESID 289 (G): CA 44.900 44.900 45.030 -0.130 RESID 289 (G): H 8.540 8.540 8.540 0.000 RESID 290 (G): N 105.652 105.652 108.104 -2.452 RESID 290 (G): C 173.400 173.400 173.034 0.366 RESID 290 (G): CA 44.600 44.600 44.724 -0.124 RESID 290 (G): H 8.172 8.172 8.032 0.140 RESID 291 (I): N 126.175 126.175 125.277 0.898 RESID 291 (I): HA 4.930 4.930 5.075 -0.145 RESID 291 (I): C 175.400 175.400 174.296 1.104 RESID 291 (I): CA 60.500 60.500 60.324 0.176 RESID 291 (I): CB 40.912 40.912 41.382 -0.470 RESID 291 (I): H 9.396 9.396 9.277 0.119 RESID 292 (V): N 127.800 127.800 127.277 0.523 RESID 292 (V): HA 4.960 4.960 4.981 -0.021 RESID 292 (V): C 173.100 173.100 173.809 -0.709 RESID 292 (V): CA 57.800 57.800 59.055 -1.255 RESID 292 (V): CB 34.350 34.350 35.256 -0.906 RESID 292 (V): H 9.432 9.432 9.247 0.185 RESID 293 (S): N 120.970 120.970 123.766 -2.796 RESID 293 (S): HA 5.380 5.380 5.491 -0.111 RESID 293 (S): C 173.300 173.300 172.354 0.946 RESID 293 (S): CA 56.700 56.700 57.236 -0.536 RESID 293 (S): CB 66.000 66.000 66.970 -0.970 RESID 293 (S): H 8.620 8.620 9.164 -0.544 RESID 294 (Q): N 122.400 122.400 124.278 -1.878 RESID 294 (Q): HA 4.250 4.250 4.365 -0.115 RESID 294 (Q): C 175.600 175.600 175.178 0.422 RESID 294 (Q): CA 56.200 56.200 56.027 0.173 RESID 294 (Q): CB 30.700 30.700 30.129 0.571 RESID 294 (Q): H 8.400 8.400 9.028 -0.628 RESID 295 (V): N 124.450 124.450 124.387 0.063 RESID 295 (V): HA 4.110 4.110 4.325 -0.215 RESID 295 (V): C 175.500 175.500 175.189 0.311 RESID 295 (V): CA 61.400 61.400 60.180 1.220 RESID 295 (V): CB 33.600 33.600 34.520 -0.920 RESID 295 (V): H 8.584 8.584 8.870 -0.286 RESID 296 (K): N 126.326 126.326 126.811 -0.485 RESID 296 (K): HA 4.350 4.350 4.217 0.133 RESID 296 (K): C 175.800 175.800 175.898 -0.098 RESID 296 (K): CA 55.700 55.700 56.614 -0.914 RESID 296 (K): CB 32.300 32.300 32.049 0.251 RESID 296 (K): H 8.504 8.504 8.496 0.008 RESID 297 (V): N 123.000 123.000 123.535 -0.535 RESID 297 (V): HA 4.280 4.280 4.453 -0.173 RESID 297 (V): CA 59.500 59.500 57.329 2.171 RESID 297 (V): CB 32.600 32.600 31.053 1.547 RESID 297 (V): H 8.033 8.033 7.877 0.156 RESID 298 (P): HA 4.310 4.310 4.417 -0.107 RESID 298 (P): C 176.600 176.600 175.969 0.631 RESID 298 (P): CA 63.100 63.100 62.804 0.296 RESID 298 (P): CB 32.100 32.100 32.113 -0.013 RESID 299 (K): N 121.600 121.600 123.533 -1.933 RESID 299 (K): HA 4.300 4.300 4.068 0.232 RESID 299 (K): CA 56.300 56.300 56.376 -0.076 RESID 299 (K): CB 32.167 32.167 32.715 -0.548 RESID 299 (K): H 8.270 8.270 8.256 0.014 RESID 300 (K): N 121.600 121.600 123.195 -1.595 RESID 300 (K): HA 4.300 4.300 4.182 0.118 RESID 300 (K): C 176.300 176.300 176.715 -0.415 RESID 300 (K): CA 56.200 56.200 56.059 0.141 RESID 300 (K): CB 33.200 33.200 33.173 0.027 RESID 300 (K): H 8.270 8.270 8.135 0.135 RESID 301 (I): N 122.500 122.500 122.662 -0.162 RESID 301 (I): HA 4.930 4.930 3.789 1.141 RESID 301 (I): CA 60.900 60.900 61.297 -0.397 RESID 301 (I): CB 41.035 41.035 37.814 3.221 RESID 301 (I): H 8.140 8.140 8.279 -0.139 RESID 302 (S): N 114.296 114.296 123.266 -8.970 RESID 302 (S): HA 4.408 4.408 4.319 0.089 RESID 302 (S): C 173.000 173.000 173.459 -0.459 RESID 302 (S): CA 58.200 58.200 58.372 -0.172 RESID 302 (S): CB 63.887 63.887 62.664 1.223 RESID 302 (S): H 8.269 8.269 8.453 -0.184 RESID 303 (F): N 123.025 123.025 125.503 -2.478 RESID 303 (F): HA 4.656 4.656 4.605 0.051 RESID 303 (F): CA 52.700 52.700 57.225 -4.525 RESID 303 (F): CB 39.427 39.427 39.987 -0.560 RESID 303 (F): H 7.998 7.998 8.009 -0.011 RESID 304 (K): HA 4.290 4.290 4.431 -0.141 RESID 304 (K): C 176.000 176.000 176.691 -0.691 RESID 304 (K): CA 56.200 56.200 56.347 -0.147 RESID 304 (K): CB 33.300 33.300 32.883 0.417 RESID 305 (S): N 117.130 117.130 118.433 -1.303 RESID 305 (S): HA 4.410 4.410 4.428 -0.018 RESID 305 (S): C 173.900 173.900 174.670 -0.770 RESID 305 (S): CA 58.100 58.100 57.882 0.218 RESID 305 (S): CB 63.900 63.900 63.998 -0.098 RESID 305 (S): H 8.168 8.168 8.378 -0.210 RESID 306 (L): N 125.211 125.211 124.212 0.999 RESID 306 (L): HA 4.600 4.600 4.187 0.413 RESID 306 (L): CA 53.200 53.200 54.390 -1.190 RESID 306 (L): CB 41.873 41.873 41.447 0.426 RESID 306 (L): H 8.214 8.214 8.410 -0.196 RESID 307 (P): HA 4.380 4.380 4.249 0.131 RESID 307 (P): C 176.700 176.700 176.758 -0.058 RESID 307 (P): CA 63.200 63.200 64.541 -1.341 RESID 307 (P): CB 32.000 32.000 31.937 0.063 RESID 308 (A): N 123.975 123.975 121.927 2.048 RESID 308 (A): HA 4.260 4.260 4.593 -0.333 RESID 308 (A): C 177.900 177.900 176.713 1.187 RESID 308 (A): CA 52.800 52.800 51.122 1.678 RESID 308 (A): CB 19.200 19.200 19.688 -0.488 RESID 308 (A): H 8.318 8.318 7.849 0.469 RESID 309 (S): N 114.167 114.167 121.204 -7.037 RESID 309 (S): HA 4.380 4.380 4.374 0.006 RESID 309 (S): C 174.300 174.300 173.949 0.351 RESID 309 (S): CA 58.200 58.200 58.940 -0.740 RESID 309 (S): CB 63.800 63.800 62.103 1.697 RESID 309 (S): H 8.150 8.150 8.719 -0.569 RESID 310 (L): N 123.985 123.985 126.274 -2.289 RESID 310 (L): HA 4.400 4.400 4.570 -0.170 RESID 310 (L): C 176.900 176.900 176.268 0.632 RESID 310 (L): CA 55.300 55.300 54.351 0.949 RESID 310 (L): CB 42.312 42.312 42.746 -0.434 RESID 310 (L): H 8.185 8.185 7.993 0.192 RESID 311 (V): N 120.941 120.941 121.409 -0.468 RESID 311 (V): HA 4.130 4.130 4.491 -0.361 RESID 311 (V): C 175.100 175.100 175.836 -0.736 RESID 311 (V): CA 62.200 62.200 61.950 0.250 RESID 311 (V): CB 32.900 32.900 32.145 0.755 RESID 311 (V): H 7.989 7.989 8.386 -0.397 N HA C CA CB H RESID 203 (G): 3.480 ----- -1.168 -1.452 ----- -0.401 RESID 204 (E): 2.018 0.212 -0.233 -1.085 2.370 -0.341 RESID 205 (E): 4.123 0.135 -1.169 -0.758 0.931 0.904 RESID 206 (M): 2.605 0.185 -0.378 -0.321 -0.107 0.806 RESID 207 (V): 5.775 -0.195 -0.532 1.452 -0.085 0.058 RESID 208 (L): 5.213 0.060 -0.193 0.215 3.224 -0.268 RESID 209 (T): 0.960 0.230 -1.651 -2.547 1.178 -0.638 RESID 210 (D): -0.591 0.225 0.118 -2.377 0.439 -0.248 RESID 211 (S): -0.123 0.168 0.606 0.286 1.508 0.576 RESID 212 (N): -4.553 0.380 -0.660 -0.562 0.743 0.385 RESID 213 (G): -3.643 ----- -0.453 -0.347 ----- 0.171 RESID 214 (E): 0.870 0.329 -0.247 -0.352 1.588 0.254 RESID 215 (Q): -1.362 -0.054 ----- 0.307 1.340 0.421 RESID 216 (P): ----- 0.151 0.535 -0.476 0.665 ----- RESID 217 (L): -0.519 -0.028 -0.176 0.335 0.555 -0.084 RESID 218 (S): -4.307 0.880 0.338 0.021 1.195 -0.251 RESID 219 (A): -1.169 0.042 -0.003 0.079 0.292 0.165 RESID 220 (M): -2.253 0.323 0.144 -1.458 -0.685 0.161 RESID 221 (V): -0.303 -0.110 -0.110 1.327 2.082 -0.696 RESID 222 (S): -3.250 0.315 -0.529 -1.943 1.759 0.578 RESID 223 (M): 1.905 0.007 -0.367 0.537 -3.614 -0.090 RESID 224 (V): -1.334 0.247 -0.130 1.361 -0.531 -1.576 RESID 225 (T): -2.771 -0.291 -0.984 0.152 0.378 -0.697 RESID 226 (K): -4.981 0.059 -1.246 -1.938 0.281 -0.559 RESID 227 (D): 0.670 -0.399 -1.388 -0.183 -1.687 -0.633 RESID 228 (N): -4.707 0.247 ----- -2.206 -0.641 0.461 RESID 229 (P): ----- -0.466 -0.719 0.607 2.345 ----- RESID 230 (G): -3.404 ----- 0.010 1.611 ----- -0.236 RESID 231 (V): -3.530 -1.222 1.610 3.088 -1.888 -0.298 RESID 232 (V): 5.030 -0.729 0.324 1.240 -4.022 -0.425 RESID 233 (T): 1.946 -0.489 0.185 0.766 -0.303 -0.451 RESID 234 (C): 3.810 0.273 -1.734 1.894 0.649 -0.239 RESID 235 (L): -2.910 0.014 -0.118 -0.116 0.494 -0.586 RESID 236 (D): -3.267 0.413 -0.629 -1.177 -1.575 -0.268 RESID 237 (E): -1.383 -0.459 -1.029 0.230 -1.355 -0.449 RESID 238 (A): -1.969 0.165 -0.876 -0.463 0.702 0.034 RESID 239 (R): -3.783 -0.224 1.621 0.918 -0.462 -0.209 RESID 240 (H): -0.698 0.037 -0.173 1.176 0.227 -0.541 RESID 241 (G): -0.409 ----- 0.422 0.527 ----- 0.386 RESID 242 (F): 2.673 -0.019 0.310 -1.932 -0.383 2.130 RESID 243 (E): -0.763 -0.048 0.118 0.294 -1.191 -0.660 RESID 244 (T): 3.678 -0.311 -0.423 0.769 0.756 0.352 RESID 245 (G): 0.205 ----- 0.037 -0.107 ----- -0.539 RESID 246 (D): -0.750 -0.158 -0.627 -0.519 -0.753 -0.149 RESID 247 (F): -1.305 -0.015 1.336 -1.042 1.050 -0.052 RESID 248 (V): -6.112 0.280 0.832 -0.998 0.370 -0.280 RESID 249 (S): -2.937 -0.176 -0.438 -0.644 -1.119 -0.258 RESID 250 (F): 0.610 0.090 -0.417 0.812 0.408 0.036 RESID 251 (S): -0.997 -0.222 -0.353 0.141 0.156 -0.523 RESID 252 (E): -5.169 -0.231 -0.034 -0.050 0.379 -0.080 RESID 253 (V): 2.607 -0.761 1.878 3.161 -0.120 1.116 RESID 254 (Q): -1.759 0.045 1.591 -0.579 -0.995 -0.252 RESID 255 (G): 4.662 ----- 0.244 0.243 ----- 0.650 RESID 256 (M): 3.365 -0.331 -1.084 0.537 2.829 -1.474 RESID 257 (I): -4.338 -0.256 1.027 0.103 -0.566 -0.892 RESID 258 (Q): 1.918 -0.385 -0.831 0.477 -3.891 0.287 RESID 259 (L): -5.500 0.480 -0.938 -1.351 1.095 -0.324 RESID 260 (N): -2.177 -0.173 -0.107 -0.876 -0.869 -0.635 RESID 261 (G): 4.674 ----- 0.775 1.333 ----- 0.763 RESID 262 (C): -3.297 0.022 0.311 -0.747 -0.699 -0.058 RESID 263 (Q): -1.845 0.014 ----- -0.099 -0.999 0.126 RESID 264 (P): ----- -0.196 0.013 0.862 -0.225 ----- RESID 265 (M): 2.338 -0.149 -0.960 -0.320 -0.773 0.171 RESID 266 (E): 3.829 -0.062 1.942 -0.276 0.582 -0.078 RESID 267 (I): -0.871 0.766 3.736 0.986 -0.567 -0.495 RESID 268 (K): -0.154 -0.146 0.734 1.560 -1.500 -0.543 RESID 269 (V): 1.541 -0.602 0.481 3.133 0.250 0.747 RESID 270 (L): 1.657 0.354 -1.304 -1.447 1.104 -0.448 RESID 271 (G): 5.457 ----- ----- 0.833 ----- 0.351 RESID 272 (P): ----- -0.218 ----- -0.564 -0.790 ----- RESID 273 (Y): -4.746 -0.111 0.913 -0.290 0.182 0.066 RESID 274 (T): -3.991 0.457 2.092 -0.581 2.820 -0.227 RESID 275 (F): -6.838 -0.574 -0.992 2.047 -1.469 -1.112 RESID 276 (S): 1.731 0.049 1.861 -0.025 0.661 1.155 RESID 277 (I): -3.152 0.221 -1.224 0.789 -1.962 -0.414 RESID 278 (C): -3.713 0.953 -1.229 -7.809 2.869 -2.319 RESID 279 (D): 2.426 -0.240 0.843 2.548 -2.479 0.730 RESID 280 (T): 3.155 0.273 0.632 -4.607 -0.219 0.596 RESID 281 (S): 1.596 0.123 -0.999 1.676 0.223 -0.484 RESID 282 (N): -1.319 0.449 0.325 -1.788 0.600 0.605 RESID 283 (F): 2.203 0.244 -1.929 -6.546 -1.991 -0.035 RESID 284 (S): 5.580 0.063 -0.063 0.709 0.398 -0.421 RESID 285 (D): -3.565 -0.862 1.812 2.692 -3.622 0.189 RESID 286 (Y): -1.016 -0.838 0.358 3.014 0.707 0.661 RESID 287 (I): -2.126 0.152 -1.549 0.722 1.940 -1.391 RESID 288 (R): -3.214 0.377 -1.202 1.042 -2.766 -0.826 RESID 289 (G): -2.025 ----- 0.716 -0.130 ----- 0.000 RESID 290 (G): -2.452 ----- 0.366 -0.124 ----- 0.140 RESID 291 (I): 0.898 -0.145 1.104 0.176 -0.470 0.119 RESID 292 (V): 0.523 -0.021 -0.709 -1.255 -0.906 0.185 RESID 293 (S): -2.796 -0.111 0.946 -0.536 -0.970 -0.544 RESID 294 (Q): -1.878 -0.115 0.422 0.173 0.571 -0.628 RESID 295 (V): 0.063 -0.215 0.311 1.220 -0.920 -0.286 RESID 296 (K): -0.485 0.133 -0.098 -0.914 0.251 0.008 RESID 297 (V): -0.535 -0.173 ----- 2.171 1.547 0.156 RESID 298 (P): ----- -0.107 0.631 0.296 -0.013 ----- RESID 299 (K): -1.933 0.232 ----- -0.076 -0.548 0.014 RESID 300 (K): -1.595 0.118 -0.415 0.141 0.027 0.135 RESID 301 (I): -0.162 1.141 ----- -0.397 3.221 -0.139 RESID 302 (S): -8.970 0.089 -0.459 -0.172 1.223 -0.184 RESID 303 (F): -2.478 0.051 ----- -4.525 -0.560 -0.011 RESID 304 (K): ----- -0.141 -0.691 -0.147 0.417 ----- RESID 305 (S): -1.303 -0.018 -0.770 0.218 -0.098 -0.210 RESID 306 (L): 0.999 0.413 ----- -1.190 0.426 -0.196 RESID 307 (P): ----- 0.131 -0.058 -1.341 0.063 ----- RESID 308 (A): 2.048 -0.333 1.187 1.678 -0.488 0.469 RESID 309 (S): -7.037 0.006 0.351 -0.740 1.697 -0.569 RESID 310 (L): -2.289 -0.170 0.632 0.949 -0.434 0.192 RESID 311 (V): -0.468 -0.361 -0.736 0.250 0.755 -0.397 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 103 Average Difference: 0.639 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 120 Average Difference: -0.031 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 100 Average Difference: 0.026 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.663 ppm Count: 110 Average Difference: 0.097 +/- 1.668 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 100 Average Difference: -0.024 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 103 Average Difference: 0.102 +/- 0.598 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 121.375 -1.076 RESID 202 (F): HA 4.610 4.610 4.464 0.146 RESID 202 (F): C 176.200 176.200 177.502 -1.302 RESID 202 (F): CA 57.800 57.800 60.379 -2.579 RESID 202 (F): CB 39.500 39.500 38.447 1.053 RESID 202 (F): H 8.290 8.290 8.757 -0.467 RESID 203 (G): N 110.325 110.325 107.155 3.170 RESID 203 (G): C 174.300 174.300 174.786 -0.486 RESID 203 (G): CA 45.400 45.400 47.372 -1.972 RESID 203 (G): H 8.264 8.264 8.477 -0.213 RESID 204 (E): N 120.500 120.500 118.660 1.840 RESID 204 (E): HA 4.280 4.280 4.062 0.218 RESID 204 (E): C 176.500 176.500 177.950 -1.450 RESID 204 (E): CA 56.600 56.600 58.445 -1.845 RESID 204 (E): CB 30.500 30.500 28.692 1.808 RESID 204 (E): H 8.390 8.390 8.356 0.034 RESID 205 (E): N 121.326 121.326 119.064 2.262 RESID 205 (E): HA 4.230 4.230 4.052 0.178 RESID 205 (E): C 176.300 176.300 177.618 -1.318 RESID 205 (E): CA 56.700 56.700 57.305 -0.605 RESID 205 (E): CB 30.200 30.200 29.667 0.533 RESID 205 (E): H 8.510 8.510 7.542 0.968 RESID 206 (M): N 121.575 121.575 118.829 2.746 RESID 206 (M): HA 4.430 4.430 4.357 0.073 RESID 206 (M): C 175.700 175.700 175.895 -0.195 RESID 206 (M): CA 55.600 55.600 56.262 -0.662 RESID 206 (M): CB 33.000 33.000 33.245 -0.245 RESID 206 (M): H 8.280 8.280 7.986 0.294 RESID 207 (V): N 122.300 122.300 116.420 5.880 RESID 207 (V): HA 4.090 4.090 4.386 -0.296 RESID 207 (V): C 175.900 175.900 175.050 0.850 RESID 207 (V): CA 62.300 62.300 60.536 1.764 RESID 207 (V): CB 32.800 32.800 33.791 -0.991 RESID 207 (V): H 8.130 8.130 7.896 0.234 RESID 208 (L): N 126.441 126.441 122.811 3.630 RESID 208 (L): HA 4.450 4.450 4.594 -0.144 RESID 208 (L): C 177.300 177.300 178.931 -1.631 RESID 208 (L): CA 55.000 55.000 54.773 0.227 RESID 208 (L): CB 42.400 42.400 42.564 -0.164 RESID 208 (L): H 8.362 8.362 8.361 0.001 RESID 209 (T): N 114.752 114.752 116.687 -1.935 RESID 209 (T): HA 4.350 4.350 4.038 0.311 RESID 209 (T): C 174.200 174.200 174.781 -0.581 RESID 209 (T): CA 61.600 61.600 65.559 -3.959 RESID 209 (T): CB 69.925 69.925 68.650 1.275 RESID 209 (T): H 8.087 8.087 8.614 -0.527 RESID 210 (D): N 122.500 122.500 118.114 4.386 RESID 210 (D): HA 4.640 4.640 4.590 0.050 RESID 210 (D): C 176.500 176.500 175.970 0.530 RESID 210 (D): CA 54.300 54.300 53.909 0.391 RESID 210 (D): CB 41.400 41.400 40.450 0.950 RESID 210 (D): H 8.324 8.324 8.223 0.101 RESID 211 (S): N 116.300 116.300 117.310 -1.010 RESID 211 (S): HA 4.430 4.430 4.158 0.272 RESID 211 (S): C 174.700 174.700 173.381 1.319 RESID 211 (S): CA 58.600 58.600 60.090 -1.490 RESID 211 (S): CB 63.700 63.700 63.139 0.561 RESID 211 (S): H 8.295 8.295 7.617 0.678 RESID 212 (N): N 120.626 120.626 125.302 -4.676 RESID 212 (N): HA 4.730 4.730 4.644 0.086 RESID 212 (N): C 175.800 175.800 175.776 0.024 RESID 212 (N): CA 53.600 53.600 52.827 0.773 RESID 212 (N): CB 39.000 39.000 38.527 0.473 RESID 212 (N): H 8.500 8.500 8.532 -0.032 RESID 213 (G): N 108.767 108.767 114.484 -5.717 RESID 213 (G): C 174.100 174.100 174.463 -0.363 RESID 213 (G): CA 45.400 45.400 44.768 0.632 RESID 213 (G): H 8.278 8.278 8.557 -0.279 RESID 214 (E): N 120.375 120.375 120.543 -0.168 RESID 214 (E): HA 4.270 4.270 4.161 0.109 RESID 214 (E): C 176.300 176.300 176.445 -0.145 RESID 214 (E): CA 56.400 56.400 56.595 -0.195 RESID 214 (E): CB 30.500 30.500 30.297 0.203 RESID 214 (E): H 8.207 8.207 8.382 -0.175 RESID 215 (Q): N 122.350 122.350 120.306 2.044 RESID 215 (Q): HA 4.590 4.590 4.135 0.455 RESID 215 (Q): CA 53.600 53.600 55.139 -1.539 RESID 215 (Q): CB 28.870 28.870 28.171 0.700 RESID 215 (Q): H 8.410 8.410 8.377 0.033 RESID 216 (P): HA 4.430 4.430 4.311 0.119 RESID 216 (P): C 176.700 176.700 176.486 0.214 RESID 216 (P): CA 62.800 62.800 62.713 0.087 RESID 216 (P): CB 32.700 32.700 32.197 0.503 RESID 217 (L): N 124.300 124.300 124.148 0.152 RESID 217 (L): HA 4.500 4.500 4.315 0.185 RESID 217 (L): C 176.200 176.200 176.282 -0.082 RESID 217 (L): CA 55.300 55.300 56.093 -0.793 RESID 217 (L): CB 42.980 42.980 42.019 0.961 RESID 217 (L): H 8.570 8.570 8.754 -0.184 RESID 218 (S): N 115.300 115.300 118.240 -2.940 RESID 218 (S): HA 5.790 5.790 5.603 0.187 RESID 218 (S): C 172.900 172.900 172.490 0.410 RESID 218 (S): CA 57.200 57.200 56.656 0.544 RESID 218 (S): CB 67.300 67.300 67.006 0.294 RESID 218 (S): H 8.260 8.260 8.275 -0.015 RESID 219 (A): N 123.275 123.275 123.265 0.010 RESID 219 (A): HA 4.780 4.780 4.734 0.046 RESID 219 (A): C 175.300 175.300 175.294 0.006 RESID 219 (A): CA 51.200 51.200 51.389 -0.188 RESID 219 (A): CB 22.900 22.900 22.683 0.217 RESID 219 (A): H 9.353 9.353 9.094 0.259 RESID 220 (M): N 118.970 118.970 121.360 -2.390 RESID 220 (M): HA 5.080 5.080 4.562 0.518 RESID 220 (M): C 176.300 176.300 176.037 0.263 RESID 220 (M): CA 54.700 54.700 55.153 -0.453 RESID 220 (M): CB 32.900 32.900 33.254 -0.354 RESID 220 (M): H 8.748 8.748 8.571 0.177 RESID 221 (V): N 124.211 124.211 126.111 -1.900 RESID 221 (V): HA 3.920 3.920 3.926 -0.006 RESID 221 (V): C 175.100 175.100 175.729 -0.629 RESID 221 (V): CA 64.000 64.000 63.782 0.218 RESID 221 (V): CB 33.500 33.500 31.354 2.146 RESID 221 (V): H 8.114 8.114 8.781 -0.667 RESID 222 (S): N 119.075 119.075 124.117 -5.042 RESID 222 (S): HA 4.720 4.720 4.631 0.089 RESID 222 (S): C 173.600 173.600 173.896 -0.296 RESID 222 (S): CA 58.200 58.200 59.617 -1.417 RESID 222 (S): CB 65.700 65.700 64.691 1.009 RESID 222 (S): H 9.344 9.344 9.030 0.314 RESID 223 (M): N 119.367 119.367 117.080 2.287 RESID 223 (M): HA 4.040 4.040 4.771 -0.731 RESID 223 (M): C 173.100 173.100 173.818 -0.718 RESID 223 (M): CA 55.100 55.100 55.030 0.070 RESID 223 (M): CB 32.700 32.700 35.889 -3.189 RESID 223 (M): H 7.450 7.450 7.812 -0.362 RESID 224 (V): N 121.000 121.000 121.645 -0.645 RESID 224 (V): HA 4.650 4.650 4.368 0.282 RESID 224 (V): C 175.600 175.600 175.882 -0.282 RESID 224 (V): CA 61.900 61.900 60.127 1.773 RESID 224 (V): CB 34.491 34.491 34.370 0.121 RESID 224 (V): H 5.910 5.910 8.331 -2.421 RESID 225 (T): N 115.726 115.726 120.402 -4.676 RESID 225 (T): HA 4.250 4.250 4.441 -0.191 RESID 225 (T): C 173.600 173.600 174.434 -0.834 RESID 225 (T): CA 60.900 60.900 61.419 -0.519 RESID 225 (T): CB 70.700 70.700 69.775 0.925 RESID 225 (T): H 8.435 8.435 8.920 -0.485 RESID 226 (K): N 122.675 122.675 127.462 -4.787 RESID 226 (K): HA 4.290 4.290 4.169 0.121 RESID 226 (K): C 174.200 174.200 175.357 -1.157 RESID 226 (K): CA 54.700 54.700 56.373 -1.673 RESID 226 (K): CB 32.100 32.100 31.864 0.236 RESID 226 (K): H 8.286 8.286 8.774 -0.488 RESID 227 (D): N 123.841 123.841 123.556 0.285 RESID 227 (D): HA 4.400 4.400 4.688 -0.288 RESID 227 (D): C 172.100 172.100 173.341 -1.241 RESID 227 (D): CA 52.800 52.800 53.095 -0.295 RESID 227 (D): CB 43.400 43.400 45.220 -1.820 RESID 227 (D): H 8.387 8.387 9.088 -0.701 RESID 228 (N): N 113.926 113.926 118.360 -4.434 RESID 228 (N): HA 5.290 5.290 5.016 0.274 RESID 228 (N): CA 48.600 48.600 51.228 -2.628 RESID 228 (N): CB 39.500 39.500 40.219 -0.719 RESID 228 (N): H 8.812 8.812 8.344 0.468 RESID 229 (P): HA 4.680 4.680 5.124 -0.444 RESID 229 (P): C 175.700 175.700 176.206 -0.506 RESID 229 (P): CA 63.500 63.500 62.665 0.835 RESID 229 (P): CB 35.200 35.200 33.058 2.142 RESID 230 (G): N 105.741 105.741 108.148 -2.407 RESID 230 (G): C 173.200 173.200 172.813 0.387 RESID 230 (G): CA 46.500 46.500 44.302 2.198 RESID 230 (G): H 8.480 8.480 8.676 -0.196 RESID 231 (V): N 121.525 121.525 124.180 -2.655 RESID 231 (V): HA 4.220 4.220 5.500 -1.280 RESID 231 (V): C 175.800 175.800 174.298 1.502 RESID 231 (V): CA 62.500 62.500 58.986 3.514 RESID 231 (V): CB 33.400 33.400 35.192 -1.792 RESID 231 (V): H 8.178 8.178 9.319 -1.141 RESID 232 (V): N 131.550 131.550 126.708 4.842 RESID 232 (V): HA 4.510 4.510 5.243 -0.733 RESID 232 (V): C 174.500 174.500 174.058 0.442 RESID 232 (V): CA 60.600 60.600 59.462 1.138 RESID 232 (V): CB 32.477 32.477 36.737 -4.260 RESID 232 (V): H 9.260 9.260 9.631 -0.371 RESID 233 (T): N 121.082 121.082 121.307 -0.225 RESID 233 (T): HA 4.920 4.920 5.547 -0.627 RESID 233 (T): C 174.900 174.900 174.600 0.300 RESID 233 (T): CA 61.400 61.400 61.371 0.029 RESID 233 (T): CB 70.300 70.300 70.399 -0.099 RESID 233 (T): H 8.702 8.702 9.114 -0.412 RESID 234 (C): N 125.711 125.711 123.059 2.652 RESID 234 (C): HA 5.070 5.070 5.032 0.038 RESID 234 (C): C 173.700 173.700 174.336 -0.636 RESID 234 (C): CA 59.200 59.200 56.760 2.440 RESID 234 (C): CB 29.900 29.900 29.634 0.266 RESID 234 (C): H 8.962 8.962 9.114 -0.152 RESID 235 (L): N 122.311 122.311 123.096 -0.785 RESID 235 (L): HA 4.030 4.030 4.282 -0.252 RESID 235 (L): C 177.000 177.000 178.010 -1.010 RESID 235 (L): CA 56.000 56.000 55.760 0.240 RESID 235 (L): CB 43.130 43.130 43.433 -0.303 RESID 235 (L): H 8.213 8.213 8.712 -0.499 RESID 236 (D): N 122.000 122.000 125.470 -3.470 RESID 236 (D): HA 4.020 4.020 2.932 1.088 RESID 236 (D): C 175.600 175.600 177.646 -2.046 RESID 236 (D): CA 55.400 55.400 56.730 -1.330 RESID 236 (D): CB 39.300 39.300 39.767 -0.467 RESID 236 (D): H 8.410 8.410 8.655 -0.245 RESID 237 (E): N 114.911 114.911 120.616 -5.705 RESID 237 (E): HA 3.540 3.540 4.060 -0.520 RESID 237 (E): C 175.400 175.400 175.980 -0.580 RESID 237 (E): CA 57.600 57.600 58.416 -0.817 RESID 237 (E): CB 28.300 28.300 29.586 -1.286 RESID 237 (E): H 7.655 7.655 8.559 -0.904 RESID 238 (A): N 121.026 121.026 122.706 -1.680 RESID 238 (A): HA 4.380 4.380 4.368 0.012 RESID 238 (A): C 176.100 176.100 176.497 -0.397 RESID 238 (A): CA 51.900 51.900 51.177 0.723 RESID 238 (A): CB 20.300 20.300 18.735 1.565 RESID 238 (A): H 7.467 7.467 7.263 0.204 RESID 239 (R): N 119.941 119.941 125.045 -5.104 RESID 239 (R): HA 4.000 4.000 4.051 -0.051 RESID 239 (R): C 177.500 177.500 176.639 0.861 RESID 239 (R): CA 55.900 55.900 55.795 0.105 RESID 239 (R): CB 29.600 29.600 30.018 -0.418 RESID 239 (R): H 8.135 8.135 7.981 0.154 RESID 240 (H): N 120.575 120.575 120.626 -0.051 RESID 240 (H): HA 4.020 4.020 3.847 0.173 RESID 240 (H): C 175.700 175.700 175.846 -0.146 RESID 240 (H): CA 57.300 57.300 56.395 0.904 RESID 240 (H): CB 29.059 29.059 28.581 0.478 RESID 240 (H): H 7.086 7.086 7.807 -0.721 RESID 241 (G): N 106.882 106.882 106.902 -0.020 RESID 241 (G): C 175.400 175.400 174.879 0.521 RESID 241 (G): CA 45.600 45.600 44.960 0.640 RESID 241 (G): H 8.028 8.028 7.218 0.810 RESID 242 (F): N 123.975 123.975 120.149 3.826 RESID 242 (F): HA 4.670 4.670 4.593 0.077 RESID 242 (F): C 175.100 175.100 175.741 -0.641 RESID 242 (F): CA 54.200 54.200 56.017 -1.817 RESID 242 (F): CB 39.300 39.300 40.143 -0.843 RESID 242 (F): H 10.751 10.751 8.571 2.180 RESID 243 (E): N 119.167 119.167 121.148 -1.981 RESID 243 (E): HA 4.690 4.690 4.692 -0.002 RESID 243 (E): C 175.800 175.800 176.399 -0.599 RESID 243 (E): CA 54.400 54.400 54.172 0.229 RESID 243 (E): CB 33.100 33.100 32.108 0.992 RESID 243 (E): H 8.858 8.858 8.342 0.516 RESID 244 (T): N 120.197 120.197 116.189 4.008 RESID 244 (T): HA 3.760 3.760 4.135 -0.375 RESID 244 (T): C 175.300 175.300 175.591 -0.291 RESID 244 (T): CA 65.700 65.700 64.882 0.818 RESID 244 (T): CB 69.300 69.300 68.558 0.742 RESID 244 (T): H 8.982 8.982 8.461 0.521 RESID 245 (G): N 117.026 117.026 117.016 0.010 RESID 245 (G): C 174.500 174.500 173.895 0.605 RESID 245 (G): CA 44.477 44.477 44.732 -0.255 RESID 245 (G): H 8.582 8.582 9.170 -0.588 RESID 246 (D): N 121.025 121.025 120.910 0.115 RESID 246 (D): HA 4.510 4.510 4.564 -0.054 RESID 246 (D): C 174.100 174.100 174.548 -0.448 RESID 246 (D): CA 55.300 55.300 53.445 1.855 RESID 246 (D): CB 41.300 41.300 42.461 -1.161 RESID 246 (D): H 7.966 7.966 7.816 0.150 RESID 247 (F): N 117.867 117.867 116.441 1.426 RESID 247 (F): HA 5.160 5.160 5.284 -0.124 RESID 247 (F): C 176.500 176.500 175.032 1.468 RESID 247 (F): CA 56.300 56.300 56.831 -0.531 RESID 247 (F): CB 41.730 41.730 41.511 0.219 RESID 247 (F): H 8.770 8.770 8.709 0.061 RESID 248 (V): N 110.667 110.667 118.086 -7.419 RESID 248 (V): HA 5.370 5.370 5.009 0.361 RESID 248 (V): C 175.200 175.200 174.120 1.080 RESID 248 (V): CA 58.000 58.000 58.981 -0.981 RESID 248 (V): CB 35.765 35.765 35.158 0.607 RESID 248 (V): H 8.717 8.717 8.993 -0.276 RESID 249 (S): N 112.426 112.426 115.758 -3.332 RESID 249 (S): HA 4.740 4.740 4.903 -0.163 RESID 249 (S): C 172.500 172.500 173.054 -0.554 RESID 249 (S): CA 56.500 56.500 56.751 -0.251 RESID 249 (S): CB 65.700 65.700 65.574 0.126 RESID 249 (S): H 8.447 8.447 8.904 -0.457 RESID 250 (F): N 119.556 119.556 120.969 -1.413 RESID 250 (F): HA 5.740 5.740 5.516 0.224 RESID 250 (F): C 175.400 175.400 176.506 -1.106 RESID 250 (F): CA 57.100 57.100 57.222 -0.123 RESID 250 (F): CB 43.600 43.600 42.441 1.159 RESID 250 (F): H 8.497 8.497 8.825 -0.328 RESID 251 (S): N 113.070 113.070 115.770 -2.700 RESID 251 (S): HA 4.790 4.790 4.880 -0.090 RESID 251 (S): C 173.300 173.300 173.737 -0.437 RESID 251 (S): CA 57.900 57.900 57.392 0.508 RESID 251 (S): CB 66.300 66.300 66.169 0.131 RESID 251 (S): H 8.840 8.840 8.865 -0.025 RESID 252 (E): N 112.900 112.900 118.166 -5.266 RESID 252 (E): HA 3.800 3.800 3.950 -0.150 RESID 252 (E): C 175.100 175.100 175.470 -0.370 RESID 252 (E): CA 57.900 57.900 57.807 0.093 RESID 252 (E): CB 27.500 27.500 27.105 0.396 RESID 252 (E): H 8.844 8.844 8.916 -0.072 RESID 253 (V): N 121.850 121.850 120.302 1.548 RESID 253 (V): HA 3.430 3.430 3.841 -0.411 RESID 253 (V): C 177.600 177.600 175.650 1.950 RESID 253 (V): CA 65.300 65.300 63.620 1.680 RESID 253 (V): CB 31.700 31.700 31.932 -0.232 RESID 253 (V): H 9.496 9.496 8.085 1.411 RESID 254 (Q): N 124.200 124.200 126.458 -2.258 RESID 254 (Q): HA 4.500 4.500 4.411 0.089 RESID 254 (Q): C 178.100 178.100 176.653 1.447 RESID 254 (Q): CA 54.800 54.800 55.196 -0.396 RESID 254 (Q): CB 28.900 28.900 30.026 -1.126 RESID 254 (Q): H 8.332 8.332 8.315 0.017 RESID 255 (G): N 116.625 116.625 112.345 4.280 RESID 255 (G): C 175.200 175.200 174.847 0.353 RESID 255 (G): CA 46.500 46.500 46.293 0.207 RESID 255 (G): H 9.548 9.548 8.816 0.732 RESID 256 (M): N 127.475 127.475 124.646 2.829 RESID 256 (M): HA 4.440 4.440 4.529 -0.089 RESID 256 (M): C 176.500 176.500 176.913 -0.413 RESID 256 (M): CA 54.500 54.500 53.889 0.611 RESID 256 (M): CB 34.200 34.200 31.134 3.066 RESID 256 (M): H 6.530 6.530 7.907 -1.377 RESID 257 (I): N 114.067 114.067 119.050 -4.983 RESID 257 (I): HA 3.670 3.670 3.891 -0.221 RESID 257 (I): C 178.100 178.100 176.999 1.101 RESID 257 (I): CA 63.700 63.700 63.424 0.276 RESID 257 (I): CB 37.200 37.200 37.542 -0.342 RESID 257 (I): H 7.603 7.603 8.879 -1.276 RESID 258 (Q): N 121.541 121.541 121.010 0.531 RESID 258 (Q): HA 3.640 3.640 4.064 -0.424 RESID 258 (Q): C 177.800 177.800 177.561 0.239 RESID 258 (Q): CA 59.600 59.600 58.705 0.895 RESID 258 (Q): CB 24.312 24.312 28.365 -4.053 RESID 258 (Q): H 8.412 8.412 7.808 0.604 RESID 259 (L): N 113.497 113.497 117.970 -4.473 RESID 259 (L): HA 3.950 3.950 3.696 0.254 RESID 259 (L): C 178.100 178.100 179.111 -1.011 RESID 259 (L): CA 56.200 56.200 57.643 -1.443 RESID 259 (L): CB 41.859 41.859 41.024 0.835 RESID 259 (L): H 7.100 7.100 7.499 -0.399 RESID 260 (N): N 115.282 115.282 117.449 -2.167 RESID 260 (N): HA 4.620 4.620 4.727 -0.107 RESID 260 (N): C 177.200 177.200 177.288 -0.088 RESID 260 (N): CA 54.300 54.300 55.112 -0.812 RESID 260 (N): CB 37.659 37.659 38.551 -0.892 RESID 260 (N): H 7.084 7.084 7.805 -0.721 RESID 261 (G): N 110.497 110.497 105.599 4.898 RESID 261 (G): C 174.900 174.900 174.155 0.745 RESID 261 (G): CA 45.900 45.900 44.561 1.339 RESID 261 (G): H 8.588 8.588 8.191 0.397 RESID 262 (C): N 116.756 116.756 118.553 -1.797 RESID 262 (C): HA 4.570 4.570 4.656 -0.086 RESID 262 (C): C 175.100 175.100 174.660 0.440 RESID 262 (C): CA 58.000 58.000 58.436 -0.436 RESID 262 (C): CB 29.030 29.030 30.296 -1.266 RESID 262 (C): H 7.403 7.403 7.598 -0.195 RESID 263 (Q): N 122.456 122.456 122.947 -0.491 RESID 263 (Q): HA 4.450 4.450 4.513 -0.063 RESID 263 (Q): CA 54.900 54.900 54.483 0.417 RESID 263 (Q): CB 27.300 27.300 28.121 -0.821 RESID 263 (Q): H 8.670 8.670 8.365 0.305 RESID 264 (P): HA 4.540 4.540 4.662 -0.122 RESID 264 (P): C 176.000 176.000 176.154 -0.154 RESID 264 (P): CA 63.800 63.800 63.377 0.423 RESID 264 (P): CB 32.200 32.200 32.252 -0.052 RESID 265 (M): N 121.911 121.911 119.324 2.587 RESID 265 (M): HA 4.960 4.960 5.185 -0.225 RESID 265 (M): C 173.600 173.600 174.788 -1.188 RESID 265 (M): CA 53.900 53.900 53.459 0.441 RESID 265 (M): CB 36.100 36.100 36.588 -0.488 RESID 265 (M): H 9.112 9.112 8.884 0.228 RESID 266 (E): N 125.641 125.641 121.306 4.335 RESID 266 (E): HA 3.850 3.850 4.315 -0.465 RESID 266 (E): C 177.800 177.800 175.755 2.045 RESID 266 (E): CA 55.800 55.800 56.312 -0.512 RESID 266 (E): CB 30.594 30.594 30.280 0.314 RESID 266 (E): H 8.368 8.368 8.683 -0.315 RESID 267 (I): N 117.256 117.256 119.374 -2.118 RESID 267 (I): HA 5.440 5.440 4.893 0.547 RESID 267 (I): C 177.000 177.000 173.841 3.159 RESID 267 (I): CA 59.400 59.400 58.407 0.993 RESID 267 (I): CB 41.577 41.577 42.121 -0.544 RESID 267 (I): H 7.952 7.952 8.707 -0.755 RESID 268 (K): N 121.375 121.375 122.979 -1.604 RESID 268 (K): HA 4.670 4.670 4.685 -0.015 RESID 268 (K): C 175.600 175.600 175.122 0.478 RESID 268 (K): CA 55.800 55.800 54.655 1.145 RESID 268 (K): CB 34.000 34.000 34.436 -0.436 RESID 268 (K): H 7.924 7.924 8.540 -0.616 RESID 269 (V): N 126.326 126.326 122.664 3.662 RESID 269 (V): HA 3.940 3.940 4.246 -0.306 RESID 269 (V): C 175.800 175.800 175.577 0.223 RESID 269 (V): CA 65.500 65.500 62.608 2.892 RESID 269 (V): CB 31.800 31.800 31.106 0.694 RESID 269 (V): H 8.903 8.903 8.624 0.279 RESID 270 (L): N 129.100 129.100 128.090 1.010 RESID 270 (L): HA 4.570 4.570 4.196 0.374 RESID 270 (L): C 176.300 176.300 177.675 -1.375 RESID 270 (L): CA 54.800 54.800 56.044 -1.244 RESID 270 (L): CB 43.300 43.300 42.239 1.061 RESID 270 (L): H 8.094 8.094 8.378 -0.284 RESID 271 (G): N 109.811 109.811 103.647 6.164 RESID 271 (G): CA 45.000 45.000 44.401 0.599 RESID 271 (G): H 8.155 8.155 7.895 0.260 RESID 272 (P): HA 4.010 4.010 4.238 -0.228 RESID 272 (P): CA 64.200 64.200 64.730 -0.530 RESID 272 (P): CB 31.512 31.512 32.126 -0.614 RESID 273 (Y): N 110.250 110.250 115.116 -4.866 RESID 273 (Y): HA 5.070 5.070 4.992 0.078 RESID 273 (Y): C 175.700 175.700 174.975 0.725 RESID 273 (Y): CA 56.500 56.500 57.405 -0.905 RESID 273 (Y): CB 39.900 39.900 39.784 0.116 RESID 273 (Y): H 8.286 8.286 8.220 0.066 RESID 274 (T): N 109.652 109.652 113.725 -4.073 RESID 274 (T): HA 5.990 5.990 5.656 0.334 RESID 274 (T): C 175.400 175.400 173.364 2.036 RESID 274 (T): CA 59.500 59.500 59.991 -0.491 RESID 274 (T): CB 73.400 73.400 70.269 3.131 RESID 274 (T): H 7.322 7.322 7.571 -0.249 RESID 275 (F): N 117.511 117.511 124.805 -7.294 RESID 275 (F): HA 5.230 5.230 5.777 -0.547 RESID 275 (F): C 171.600 171.600 172.731 -1.131 RESID 275 (F): CA 56.600 56.600 54.540 2.060 RESID 275 (F): CB 41.400 41.400 43.210 -1.810 RESID 275 (F): H 8.450 8.450 9.590 -1.140 RESID 276 (S): N 116.875 116.875 115.306 1.569 RESID 276 (S): HA 5.750 5.750 5.661 0.089 RESID 276 (S): C 175.000 175.000 173.282 1.718 RESID 276 (S): CA 56.400 56.400 56.234 0.166 RESID 276 (S): CB 66.700 66.700 65.930 0.770 RESID 276 (S): H 10.234 10.234 8.844 1.390 RESID 277 (I): N 112.382 112.382 115.052 -2.670 RESID 277 (I): HA 4.880 4.880 4.698 0.182 RESID 277 (I): C 174.700 174.700 176.452 -1.752 RESID 277 (I): CA 59.900 59.900 59.260 0.640 RESID 277 (I): CB 39.400 39.400 41.253 -1.853 RESID 277 (I): H 8.372 8.372 8.684 -0.312 RESID 278 (C): N 117.170 117.170 120.189 -3.019 RESID 278 (C): HA 4.870 4.870 3.995 0.875 RESID 278 (C): C 172.700 172.700 174.178 -1.478 RESID 278 (C): CA 56.100 56.100 64.134 -8.034 RESID 278 (C): CB 30.859 30.859 28.133 2.726 RESID 278 (C): H 6.890 6.890 9.179 -2.289 RESID 279 (D): N 117.241 117.241 114.653 2.588 RESID 279 (D): HA 4.680 4.680 4.642 0.038 RESID 279 (D): C 177.200 177.200 176.383 0.817 RESID 279 (D): CA 55.700 55.700 53.087 2.613 RESID 279 (D): CB 40.000 40.000 42.533 -2.533 RESID 279 (D): H 8.387 8.387 7.428 0.959 RESID 280 (T): N 121.511 121.511 117.872 3.639 RESID 280 (T): HA 3.270 3.270 3.636 -0.366 RESID 280 (T): C 176.400 176.400 175.791 0.609 RESID 280 (T): CA 60.300 60.300 65.566 -5.266 RESID 280 (T): CB 68.600 68.600 68.770 -0.170 RESID 280 (T): H 8.845 8.845 8.427 0.418 RESID 281 (S): N 118.311 118.311 116.558 1.753 RESID 281 (S): HA 4.290 4.290 4.174 0.116 RESID 281 (S): C 174.300 174.300 175.268 -0.968 RESID 281 (S): CA 62.900 62.900 61.302 1.598 RESID 281 (S): CB 63.000 63.000 62.586 0.414 RESID 281 (S): H 8.302 8.302 8.949 -0.647 RESID 282 (N): N 116.341 116.341 117.526 -1.185 RESID 282 (N): HA 5.020 5.020 4.590 0.430 RESID 282 (N): C 175.700 175.700 175.607 0.093 RESID 282 (N): CA 52.300 52.300 54.289 -1.989 RESID 282 (N): CB 39.100 39.100 38.667 0.433 RESID 282 (N): H 8.177 8.177 7.810 0.367 RESID 283 (F): N 121.126 121.126 118.857 2.269 RESID 283 (F): HA 4.760 4.760 4.550 0.210 RESID 283 (F): C 174.800 174.800 175.903 -1.103 RESID 283 (F): CA 53.000 53.000 59.275 -6.275 RESID 283 (F): CB 37.747 37.747 40.119 -2.372 RESID 283 (F): H 7.602 7.602 7.580 0.022 RESID 284 (S): N 115.267 115.267 110.928 4.339 RESID 284 (S): HA 4.540 4.540 4.464 0.076 RESID 284 (S): C 172.200 172.200 172.208 -0.008 RESID 284 (S): CA 59.200 59.200 58.057 1.143 RESID 284 (S): CB 63.800 63.800 63.809 -0.009 RESID 284 (S): H 8.080 8.080 8.250 -0.170 RESID 285 (D): N 117.352 117.352 122.367 -5.015 RESID 285 (D): HA 4.130 4.130 4.820 -0.690 RESID 285 (D): C 176.100 176.100 174.824 1.276 RESID 285 (D): CA 55.700 55.700 53.240 2.460 RESID 285 (D): CB 40.700 40.700 41.896 -1.196 RESID 285 (D): H 7.902 7.902 8.524 -0.622 RESID 286 (Y): N 121.600 121.600 125.797 -4.197 RESID 286 (Y): HA 3.870 3.870 4.555 -0.685 RESID 286 (Y): C 175.100 175.100 175.918 -0.818 RESID 286 (Y): CA 61.200 61.200 59.651 1.549 RESID 286 (Y): CB 39.900 39.900 38.109 1.791 RESID 286 (Y): H 9.200 9.200 8.788 0.412 RESID 287 (I): N 126.000 126.000 127.953 -1.953 RESID 287 (I): HA 4.040 4.040 3.866 0.174 RESID 287 (I): C 173.800 173.800 176.215 -2.415 RESID 287 (I): CA 63.100 63.100 63.675 -0.575 RESID 287 (I): CB 40.982 40.982 38.565 2.417 RESID 287 (I): H 7.180 7.180 8.809 -1.629 RESID 288 (R): N 111.075 111.075 114.297 -3.222 RESID 288 (R): HA 4.510 4.510 4.656 -0.146 RESID 288 (R): C 173.800 173.800 174.728 -0.928 RESID 288 (R): CA 56.000 56.000 55.842 0.158 RESID 288 (R): CB 31.000 31.000 30.281 0.719 RESID 288 (R): H 6.310 6.310 7.258 -0.948 RESID 289 (G): N 105.011 105.011 107.794 -2.783 RESID 289 (G): C 174.000 174.000 174.081 -0.081 RESID 289 (G): CA 44.900 44.900 45.063 -0.163 RESID 289 (G): H 8.540 8.540 8.671 -0.131 RESID 290 (G): N 105.652 105.652 106.877 -1.225 RESID 290 (G): C 173.400 173.400 173.313 0.087 RESID 290 (G): CA 44.600 44.600 44.739 -0.139 RESID 290 (G): H 8.172 8.172 7.980 0.192 RESID 291 (I): N 126.175 126.175 122.954 3.221 RESID 291 (I): HA 4.930 4.930 4.863 0.067 RESID 291 (I): C 175.400 175.400 174.518 0.882 RESID 291 (I): CA 60.500 60.500 60.437 0.063 RESID 291 (I): CB 40.912 40.912 41.476 -0.564 RESID 291 (I): H 9.396 9.396 9.162 0.234 RESID 292 (V): N 127.800 127.800 127.715 0.085 RESID 292 (V): HA 4.960 4.960 4.748 0.212 RESID 292 (V): C 173.100 173.100 174.000 -0.900 RESID 292 (V): CA 57.800 57.800 59.178 -1.378 RESID 292 (V): CB 34.350 34.350 34.259 0.091 RESID 292 (V): H 9.432 9.432 9.188 0.244 RESID 293 (S): N 120.970 120.970 124.170 -3.200 RESID 293 (S): HA 5.380 5.380 5.454 -0.074 RESID 293 (S): C 173.300 173.300 172.462 0.838 RESID 293 (S): CA 56.700 56.700 57.156 -0.456 RESID 293 (S): CB 66.000 66.000 66.925 -0.925 RESID 293 (S): H 8.620 8.620 9.234 -0.614 RESID 294 (Q): N 122.400 122.400 124.025 -1.625 RESID 294 (Q): HA 4.250 4.250 4.283 -0.033 RESID 294 (Q): C 175.600 175.600 175.535 0.065 RESID 294 (Q): CA 56.200 56.200 55.765 0.435 RESID 294 (Q): CB 30.700 30.700 30.261 0.439 RESID 294 (Q): H 8.400 8.400 9.020 -0.620 RESID 295 (V): N 124.450 124.450 123.635 0.815 RESID 295 (V): HA 4.110 4.110 4.310 -0.200 RESID 295 (V): C 175.500 175.500 174.639 0.861 RESID 295 (V): CA 61.400 61.400 61.111 0.289 RESID 295 (V): CB 33.600 33.600 32.998 0.602 RESID 295 (V): H 8.584 8.584 8.893 -0.309 RESID 296 (K): N 126.326 126.326 128.402 -2.076 RESID 296 (K): HA 4.350 4.350 4.529 -0.179 RESID 296 (K): C 175.800 175.800 176.224 -0.424 RESID 296 (K): CA 55.700 55.700 55.222 0.478 RESID 296 (K): CB 32.300 32.300 31.706 0.594 RESID 296 (K): H 8.504 8.504 8.378 0.126 RESID 297 (V): N 123.000 123.000 120.856 2.144 RESID 297 (V): HA 4.280 4.280 4.284 -0.004 RESID 297 (V): CA 59.500 59.500 59.932 -0.432 RESID 297 (V): CB 32.600 32.600 30.228 2.372 RESID 297 (V): H 8.033 8.033 8.203 -0.170 RESID 298 (P): HA 4.310 4.310 4.375 -0.065 RESID 298 (P): C 176.600 176.600 176.512 0.088 RESID 298 (P): CA 63.100 63.100 63.380 -0.281 RESID 298 (P): CB 32.100 32.100 32.067 0.033 RESID 299 (K): N 121.600 121.600 123.756 -2.156 RESID 299 (K): HA 4.300 4.300 4.235 0.065 RESID 299 (K): CA 56.300 56.300 56.630 -0.330 RESID 299 (K): CB 32.167 32.167 32.762 -0.595 RESID 299 (K): H 8.270 8.270 8.372 -0.102 RESID 300 (K): N 121.600 121.600 122.697 -1.097 RESID 300 (K): HA 4.300 4.300 4.213 0.087 RESID 300 (K): C 176.300 176.300 176.980 -0.680 RESID 300 (K): CA 56.200 56.200 56.216 -0.016 RESID 300 (K): CB 33.200 33.200 32.946 0.254 RESID 300 (K): H 8.270 8.270 8.411 -0.141 RESID 301 (I): N 122.500 122.500 123.404 -0.904 RESID 301 (I): HA 4.930 4.930 3.965 0.965 RESID 301 (I): CA 60.900 60.900 61.824 -0.924 RESID 301 (I): CB 41.035 41.035 38.184 2.851 RESID 301 (I): H 8.140 8.140 8.256 -0.116 RESID 302 (S): N 114.296 114.296 122.988 -8.692 RESID 302 (S): HA 4.408 4.408 4.523 -0.115 RESID 302 (S): C 173.000 173.000 173.692 -0.692 RESID 302 (S): CA 58.200 58.200 58.674 -0.474 RESID 302 (S): CB 63.887 63.887 63.749 0.138 RESID 302 (S): H 8.269 8.269 8.265 0.004 RESID 303 (F): N 123.025 123.025 123.376 -0.351 RESID 303 (F): HA 4.656 4.656 4.629 0.027 RESID 303 (F): CA 52.700 52.700 56.383 -3.683 RESID 303 (F): CB 39.427 39.427 41.124 -1.697 RESID 303 (F): H 7.998 7.998 8.125 -0.127 RESID 304 (K): HA 4.290 4.290 4.062 0.228 RESID 304 (K): C 176.000 176.000 175.831 0.169 RESID 304 (K): CA 56.200 56.200 55.846 0.354 RESID 304 (K): CB 33.300 33.300 30.658 2.642 RESID 305 (S): N 117.130 117.130 119.086 -1.956 RESID 305 (S): HA 4.410 4.410 4.484 -0.074 RESID 305 (S): C 173.900 173.900 174.861 -0.961 RESID 305 (S): CA 58.100 58.100 57.804 0.296 RESID 305 (S): CB 63.900 63.900 64.013 -0.112 RESID 305 (S): H 8.168 8.168 8.101 0.067 RESID 306 (L): N 125.211 125.211 121.405 3.806 RESID 306 (L): HA 4.600 4.600 4.195 0.405 RESID 306 (L): CA 53.200 53.200 54.346 -1.146 RESID 306 (L): CB 41.873 41.873 41.493 0.380 RESID 306 (L): H 8.214 8.214 8.271 -0.057 RESID 307 (P): HA 4.380 4.380 4.230 0.150 RESID 307 (P): C 176.700 176.700 176.341 0.359 RESID 307 (P): CA 63.200 63.200 64.427 -1.227 RESID 307 (P): CB 32.000 32.000 32.011 -0.011 RESID 308 (A): N 123.975 123.975 117.646 6.329 RESID 308 (A): HA 4.260 4.260 4.515 -0.255 RESID 308 (A): C 177.900 177.900 175.710 2.190 RESID 308 (A): CA 52.800 52.800 51.021 1.779 RESID 308 (A): CB 19.200 19.200 21.181 -1.981 RESID 308 (A): H 8.318 8.318 7.413 0.905 RESID 309 (S): N 114.167 114.167 116.314 -2.147 RESID 309 (S): HA 4.380 4.380 4.310 0.070 RESID 309 (S): C 174.300 174.300 173.905 0.395 RESID 309 (S): CA 58.200 58.200 58.683 -0.483 RESID 309 (S): CB 63.800 63.800 62.199 1.601 RESID 309 (S): H 8.150 8.150 8.505 -0.355 RESID 310 (L): N 123.985 123.985 127.735 -3.750 RESID 310 (L): HA 4.400 4.400 4.181 0.219 RESID 310 (L): C 176.900 176.900 176.260 0.640 RESID 310 (L): CA 55.300 55.300 55.706 -0.406 RESID 310 (L): CB 42.312 42.312 41.226 1.086 RESID 310 (L): H 8.185 8.185 8.389 -0.204 RESID 311 (V): N 120.941 120.941 121.733 -0.792 RESID 311 (V): HA 4.130 4.130 4.515 -0.385 RESID 311 (V): C 175.100 175.100 176.003 -0.903 RESID 311 (V): CA 62.200 62.200 61.103 1.097 RESID 311 (V): CB 32.900 32.900 33.938 -1.038 RESID 311 (V): H 7.989 7.989 8.209 -0.220 N HA C CA CB H RESID 203 (G): 3.170 ----- -0.486 -1.972 ----- -0.213 RESID 204 (E): 1.840 0.218 -1.450 -1.845 1.808 0.034 RESID 205 (E): 2.262 0.178 -1.318 -0.605 0.533 0.968 RESID 206 (M): 2.746 0.073 -0.195 -0.662 -0.245 0.294 RESID 207 (V): 5.880 -0.296 0.850 1.764 -0.991 0.234 RESID 208 (L): 3.630 -0.144 -1.631 0.227 -0.164 0.001 RESID 209 (T): -1.935 0.311 -0.581 -3.959 1.275 -0.527 RESID 210 (D): 4.386 0.050 0.530 0.391 0.950 0.101 RESID 211 (S): -1.010 0.272 1.319 -1.490 0.561 0.678 RESID 212 (N): -4.676 0.086 0.024 0.773 0.473 -0.032 RESID 213 (G): -5.717 ----- -0.363 0.632 ----- -0.279 RESID 214 (E): -0.168 0.109 -0.145 -0.195 0.203 -0.175 RESID 215 (Q): 2.044 0.455 ----- -1.539 0.700 0.033 RESID 216 (P): ----- 0.119 0.214 0.087 0.503 ----- RESID 217 (L): 0.152 0.185 -0.082 -0.793 0.961 -0.184 RESID 218 (S): -2.940 0.187 0.410 0.544 0.294 -0.015 RESID 219 (A): 0.010 0.046 0.006 -0.188 0.217 0.259 RESID 220 (M): -2.390 0.518 0.263 -0.453 -0.354 0.177 RESID 221 (V): -1.900 -0.006 -0.629 0.218 2.146 -0.667 RESID 222 (S): -5.042 0.089 -0.296 -1.417 1.009 0.314 RESID 223 (M): 2.287 -0.731 -0.718 0.070 -3.189 -0.362 RESID 224 (V): -0.645 0.282 -0.282 1.773 0.121 -2.421 RESID 225 (T): -4.676 -0.191 -0.834 -0.519 0.925 -0.485 RESID 226 (K): -4.787 0.121 -1.157 -1.673 0.236 -0.488 RESID 227 (D): 0.285 -0.288 -1.241 -0.295 -1.820 -0.701 RESID 228 (N): -4.434 0.274 ----- -2.628 -0.719 0.468 RESID 229 (P): ----- -0.444 -0.506 0.835 2.142 ----- RESID 230 (G): -2.407 ----- 0.387 2.198 ----- -0.196 RESID 231 (V): -2.655 -1.280 1.502 3.514 -1.792 -1.141 RESID 232 (V): 4.842 -0.733 0.442 1.138 -4.260 -0.371 RESID 233 (T): -0.225 -0.627 0.300 0.029 -0.099 -0.412 RESID 234 (C): 2.652 0.038 -0.636 2.440 0.266 -0.152 RESID 235 (L): -0.785 -0.252 -1.010 0.240 -0.303 -0.499 RESID 236 (D): -3.470 1.088 -2.046 -1.330 -0.467 -0.245 RESID 237 (E): -5.705 -0.520 -0.580 -0.817 -1.286 -0.904 RESID 238 (A): -1.680 0.012 -0.397 0.723 1.565 0.204 RESID 239 (R): -5.104 -0.051 0.861 0.105 -0.418 0.154 RESID 240 (H): -0.051 0.173 -0.146 0.904 0.478 -0.721 RESID 241 (G): -0.020 ----- 0.521 0.640 ----- 0.810 RESID 242 (F): 3.826 0.077 -0.641 -1.817 -0.843 2.180 RESID 243 (E): -1.981 -0.002 -0.599 0.229 0.992 0.516 RESID 244 (T): 4.008 -0.375 -0.291 0.818 0.742 0.521 RESID 245 (G): 0.010 ----- 0.605 -0.255 ----- -0.588 RESID 246 (D): 0.115 -0.054 -0.448 1.855 -1.161 0.150 RESID 247 (F): 1.426 -0.124 1.468 -0.531 0.219 0.061 RESID 248 (V): -7.419 0.361 1.080 -0.981 0.607 -0.276 RESID 249 (S): -3.332 -0.163 -0.554 -0.251 0.126 -0.457 RESID 250 (F): -1.413 0.224 -1.106 -0.123 1.159 -0.328 RESID 251 (S): -2.700 -0.090 -0.437 0.508 0.131 -0.025 RESID 252 (E): -5.266 -0.150 -0.370 0.093 0.396 -0.072 RESID 253 (V): 1.548 -0.411 1.950 1.680 -0.232 1.411 RESID 254 (Q): -2.258 0.089 1.447 -0.396 -1.126 0.017 RESID 255 (G): 4.280 ----- 0.353 0.207 ----- 0.732 RESID 256 (M): 2.829 -0.089 -0.413 0.611 3.066 -1.377 RESID 257 (I): -4.983 -0.221 1.101 0.276 -0.342 -1.276 RESID 258 (Q): 0.531 -0.424 0.239 0.895 -4.053 0.604 RESID 259 (L): -4.473 0.254 -1.011 -1.443 0.835 -0.399 RESID 260 (N): -2.167 -0.107 -0.088 -0.812 -0.892 -0.721 RESID 261 (G): 4.898 ----- 0.745 1.339 ----- 0.397 RESID 262 (C): -1.797 -0.086 0.440 -0.436 -1.266 -0.195 RESID 263 (Q): -0.491 -0.063 ----- 0.417 -0.821 0.305 RESID 264 (P): ----- -0.122 -0.154 0.423 -0.052 ----- RESID 265 (M): 2.587 -0.225 -1.188 0.441 -0.488 0.228 RESID 266 (E): 4.335 -0.465 2.045 -0.512 0.314 -0.315 RESID 267 (I): -2.118 0.547 3.159 0.993 -0.544 -0.755 RESID 268 (K): -1.604 -0.015 0.478 1.145 -0.436 -0.616 RESID 269 (V): 3.662 -0.306 0.223 2.892 0.694 0.279 RESID 270 (L): 1.010 0.374 -1.375 -1.244 1.061 -0.284 RESID 271 (G): 6.164 ----- ----- 0.599 ----- 0.260 RESID 272 (P): ----- -0.228 ----- -0.530 -0.614 ----- RESID 273 (Y): -4.866 0.078 0.725 -0.905 0.116 0.066 RESID 274 (T): -4.073 0.334 2.036 -0.491 3.131 -0.249 RESID 275 (F): -7.294 -0.547 -1.131 2.060 -1.810 -1.140 RESID 276 (S): 1.569 0.089 1.718 0.166 0.770 1.390 RESID 277 (I): -2.670 0.182 -1.752 0.640 -1.853 -0.312 RESID 278 (C): -3.019 0.875 -1.478 -8.034 2.726 -2.289 RESID 279 (D): 2.588 0.038 0.817 2.613 -2.533 0.959 RESID 280 (T): 3.639 -0.366 0.609 -5.266 -0.170 0.418 RESID 281 (S): 1.753 0.116 -0.968 1.598 0.414 -0.647 RESID 282 (N): -1.185 0.430 0.093 -1.989 0.433 0.367 RESID 283 (F): 2.269 0.210 -1.103 -6.275 -2.372 0.022 RESID 284 (S): 4.339 0.076 -0.008 1.143 -0.009 -0.170 RESID 285 (D): -5.015 -0.690 1.276 2.460 -1.196 -0.622 RESID 286 (Y): -4.197 -0.685 -0.818 1.549 1.791 0.412 RESID 287 (I): -1.953 0.174 -2.415 -0.575 2.417 -1.629 RESID 288 (R): -3.222 -0.146 -0.928 0.158 0.719 -0.948 RESID 289 (G): -2.783 ----- -0.081 -0.163 ----- -0.131 RESID 290 (G): -1.225 ----- 0.087 -0.139 ----- 0.192 RESID 291 (I): 3.221 0.067 0.882 0.063 -0.564 0.234 RESID 292 (V): 0.085 0.212 -0.900 -1.378 0.091 0.244 RESID 293 (S): -3.200 -0.074 0.838 -0.456 -0.925 -0.614 RESID 294 (Q): -1.625 -0.033 0.065 0.435 0.439 -0.620 RESID 295 (V): 0.815 -0.200 0.861 0.289 0.602 -0.309 RESID 296 (K): -2.076 -0.179 -0.424 0.478 0.594 0.126 RESID 297 (V): 2.144 -0.004 ----- -0.432 2.372 -0.170 RESID 298 (P): ----- -0.065 0.088 -0.281 0.033 ----- RESID 299 (K): -2.156 0.065 ----- -0.330 -0.595 -0.102 RESID 300 (K): -1.097 0.087 -0.680 -0.016 0.254 -0.141 RESID 301 (I): -0.904 0.965 ----- -0.924 2.851 -0.116 RESID 302 (S): -8.692 -0.115 -0.692 -0.474 0.138 0.004 RESID 303 (F): -0.351 0.027 ----- -3.683 -1.697 -0.127 RESID 304 (K): ----- 0.228 0.169 0.354 2.642 ----- RESID 305 (S): -1.956 -0.074 -0.961 0.296 -0.112 0.067 RESID 306 (L): 3.806 0.405 ----- -1.146 0.380 -0.057 RESID 307 (P): ----- 0.150 0.359 -1.227 -0.011 ----- RESID 308 (A): 6.329 -0.255 2.190 1.779 -1.981 0.905 RESID 309 (S): -2.147 0.070 0.395 -0.483 1.601 -0.355 RESID 310 (L): -3.750 0.219 0.640 -0.406 1.086 -0.204 RESID 311 (V): -0.792 -0.385 -0.903 1.097 -1.038 -0.220 DATA CS_STAT_INFO N RMS: 3.333 ppm Count: 103 Average Difference: 0.639 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 120 Average Difference: -0.022 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 100 Average Difference: 0.051 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.660 ppm Count: 110 Average Difference: 0.159 +/- 1.660 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 100 Average Difference: -0.085 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 103 Average Difference: 0.123 +/- 0.656 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 119.269 1.030 RESID 202 (F): HA 4.610 4.610 4.857 -0.247 RESID 202 (F): C 176.200 176.200 176.128 0.072 RESID 202 (F): CA 57.800 57.800 57.346 0.454 RESID 202 (F): CB 39.500 39.500 41.256 -1.756 RESID 202 (F): H 8.290 8.290 7.836 0.454 RESID 203 (G): N 110.325 110.325 108.315 2.010 RESID 203 (G): C 174.300 174.300 174.904 -0.604 RESID 203 (G): CA 45.400 45.400 44.881 0.519 RESID 203 (G): H 8.264 8.264 9.185 -0.921 RESID 204 (E): N 120.500 120.500 119.478 1.022 RESID 204 (E): HA 4.280 4.280 3.979 0.301 RESID 204 (E): C 176.500 176.500 177.035 -0.535 RESID 204 (E): CA 56.600 56.600 58.692 -2.092 RESID 204 (E): CB 30.500 30.500 28.452 2.048 RESID 204 (E): H 8.390 8.390 8.521 -0.131 RESID 205 (E): N 121.326 121.326 116.787 4.539 RESID 205 (E): HA 4.230 4.230 4.040 0.190 RESID 205 (E): C 176.300 176.300 177.378 -1.078 RESID 205 (E): CA 56.700 56.700 57.828 -1.128 RESID 205 (E): CB 30.200 30.200 29.505 0.695 RESID 205 (E): H 8.510 8.510 8.423 0.087 RESID 206 (M): N 121.575 121.575 119.424 2.151 RESID 206 (M): HA 4.430 4.430 4.684 -0.254 RESID 206 (M): C 175.700 175.700 175.206 0.494 RESID 206 (M): CA 55.600 55.600 53.645 1.955 RESID 206 (M): CB 33.000 33.000 31.131 1.869 RESID 206 (M): H 8.280 8.280 8.300 -0.020 RESID 207 (V): N 122.300 122.300 122.830 -0.530 RESID 207 (V): HA 4.090 4.090 4.378 -0.288 RESID 207 (V): C 175.900 175.900 174.611 1.289 RESID 207 (V): CA 62.300 62.300 60.544 1.756 RESID 207 (V): CB 32.800 32.800 34.763 -1.962 RESID 207 (V): H 8.130 8.130 8.137 -0.007 RESID 208 (L): N 126.441 126.441 126.104 0.337 RESID 208 (L): HA 4.450 4.450 4.492 -0.042 RESID 208 (L): C 177.300 177.300 177.964 -0.664 RESID 208 (L): CA 55.000 55.000 55.141 -0.141 RESID 208 (L): CB 42.400 42.400 42.364 0.036 RESID 208 (L): H 8.362 8.362 8.333 0.029 RESID 209 (T): N 114.752 114.752 111.490 3.262 RESID 209 (T): HA 4.350 4.350 4.207 0.143 RESID 209 (T): C 174.200 174.200 174.154 0.046 RESID 209 (T): CA 61.600 61.600 62.071 -0.471 RESID 209 (T): CB 69.925 69.925 68.502 1.423 RESID 209 (T): H 8.087 8.087 8.490 -0.403 RESID 210 (D): N 122.500 122.500 120.981 1.519 RESID 210 (D): HA 4.640 4.640 4.521 0.119 RESID 210 (D): C 176.500 176.500 176.158 0.342 RESID 210 (D): CA 54.300 54.300 55.384 -1.084 RESID 210 (D): CB 41.400 41.400 41.098 0.302 RESID 210 (D): H 8.324 8.324 8.042 0.282 RESID 211 (S): N 116.300 116.300 116.012 0.288 RESID 211 (S): HA 4.430 4.430 4.123 0.307 RESID 211 (S): C 174.700 174.700 174.003 0.697 RESID 211 (S): CA 58.600 58.600 58.972 -0.372 RESID 211 (S): CB 63.700 63.700 62.920 0.780 RESID 211 (S): H 8.295 8.295 8.073 0.222 RESID 212 (N): N 120.626 120.626 124.077 -3.451 RESID 212 (N): HA 4.730 4.730 4.538 0.192 RESID 212 (N): C 175.800 175.800 177.085 -1.285 RESID 212 (N): CA 53.600 53.600 54.600 -1.000 RESID 212 (N): CB 39.000 39.000 38.798 0.202 RESID 212 (N): H 8.500 8.500 8.404 0.096 RESID 213 (G): N 108.767 108.767 111.503 -2.736 RESID 213 (G): C 174.100 174.100 173.673 0.427 RESID 213 (G): CA 45.400 45.400 45.164 0.235 RESID 213 (G): H 8.278 8.278 8.767 -0.489 RESID 214 (E): N 120.375 120.375 121.333 -0.958 RESID 214 (E): HA 4.270 4.270 4.568 -0.298 RESID 214 (E): C 176.300 176.300 175.214 1.086 RESID 214 (E): CA 56.400 56.400 55.467 0.933 RESID 214 (E): CB 30.500 30.500 31.241 -0.741 RESID 214 (E): H 8.207 8.207 7.886 0.321 RESID 215 (Q): N 122.350 122.350 123.096 -0.746 RESID 215 (Q): HA 4.590 4.590 4.762 -0.172 RESID 215 (Q): CA 53.600 53.600 52.802 0.798 RESID 215 (Q): CB 28.870 28.870 29.671 -0.801 RESID 215 (Q): H 8.410 8.410 8.503 -0.093 RESID 216 (P): HA 4.430 4.430 4.484 -0.054 RESID 216 (P): C 176.700 176.700 175.556 1.144 RESID 216 (P): CA 62.800 62.800 62.771 0.029 RESID 216 (P): CB 32.700 32.700 32.510 0.191 RESID 217 (L): N 124.300 124.300 124.138 0.162 RESID 217 (L): HA 4.500 4.500 4.742 -0.242 RESID 217 (L): C 176.200 176.200 176.044 0.156 RESID 217 (L): CA 55.300 55.300 54.072 1.228 RESID 217 (L): CB 42.980 42.980 44.452 -1.472 RESID 217 (L): H 8.570 8.570 8.133 0.437 RESID 218 (S): N 115.300 115.300 119.402 -4.102 RESID 218 (S): HA 5.790 5.790 5.566 0.224 RESID 218 (S): C 172.900 172.900 172.791 0.109 RESID 218 (S): CA 57.200 57.200 57.190 0.010 RESID 218 (S): CB 67.300 67.300 65.743 1.557 RESID 218 (S): H 8.260 8.260 8.698 -0.438 RESID 219 (A): N 123.275 123.275 126.477 -3.202 RESID 219 (A): HA 4.780 4.780 4.728 0.052 RESID 219 (A): C 175.300 175.300 175.250 0.050 RESID 219 (A): CA 51.200 51.200 50.890 0.310 RESID 219 (A): CB 22.900 22.900 22.802 0.098 RESID 219 (A): H 9.353 9.353 9.348 0.005 RESID 220 (M): N 118.970 118.970 121.162 -2.192 RESID 220 (M): HA 5.080 5.080 4.635 0.445 RESID 220 (M): C 176.300 176.300 176.064 0.236 RESID 220 (M): CA 54.700 54.700 56.212 -1.512 RESID 220 (M): CB 32.900 32.900 33.086 -0.186 RESID 220 (M): H 8.748 8.748 8.638 0.110 RESID 221 (V): N 124.211 124.211 124.731 -0.520 RESID 221 (V): HA 3.920 3.920 3.992 -0.072 RESID 221 (V): C 175.100 175.100 176.251 -1.151 RESID 221 (V): CA 64.000 64.000 63.315 0.686 RESID 221 (V): CB 33.500 33.500 31.241 2.259 RESID 221 (V): H 8.114 8.114 8.830 -0.716 RESID 222 (S): N 119.075 119.075 123.512 -4.437 RESID 222 (S): HA 4.720 4.720 4.448 0.272 RESID 222 (S): C 173.600 173.600 174.489 -0.889 RESID 222 (S): CA 58.200 58.200 59.192 -0.992 RESID 222 (S): CB 65.700 65.700 64.250 1.450 RESID 222 (S): H 9.344 9.344 9.078 0.266 RESID 223 (M): N 119.367 119.367 119.663 -0.296 RESID 223 (M): HA 4.040 4.040 4.705 -0.665 RESID 223 (M): C 173.100 173.100 173.742 -0.642 RESID 223 (M): CA 55.100 55.100 55.072 0.028 RESID 223 (M): CB 32.700 32.700 36.456 -3.756 RESID 223 (M): H 7.450 7.450 7.552 -0.102 RESID 224 (V): N 121.000 121.000 123.522 -2.522 RESID 224 (V): HA 4.650 4.650 4.370 0.280 RESID 224 (V): C 175.600 175.600 175.807 -0.207 RESID 224 (V): CA 61.900 61.900 60.774 1.126 RESID 224 (V): CB 34.491 34.491 34.476 0.015 RESID 224 (V): H 5.910 5.910 8.417 -2.507 RESID 225 (T): N 115.726 115.726 118.751 -3.025 RESID 225 (T): HA 4.250 4.250 4.581 -0.331 RESID 225 (T): C 173.600 173.600 174.455 -0.855 RESID 225 (T): CA 60.900 60.900 60.773 0.127 RESID 225 (T): CB 70.700 70.700 69.942 0.758 RESID 225 (T): H 8.435 8.435 8.958 -0.523 RESID 226 (K): N 122.675 122.675 127.791 -5.116 RESID 226 (K): HA 4.290 4.290 4.188 0.102 RESID 226 (K): C 174.200 174.200 175.121 -0.921 RESID 226 (K): CA 54.700 54.700 57.132 -2.432 RESID 226 (K): CB 32.100 32.100 31.043 1.057 RESID 226 (K): H 8.286 8.286 8.821 -0.535 RESID 227 (D): N 123.841 123.841 124.798 -0.957 RESID 227 (D): HA 4.400 4.400 4.835 -0.435 RESID 227 (D): C 172.100 172.100 173.783 -1.683 RESID 227 (D): CA 52.800 52.800 53.133 -0.333 RESID 227 (D): CB 43.400 43.400 45.150 -1.750 RESID 227 (D): H 8.387 8.387 9.252 -0.865 RESID 228 (N): N 113.926 113.926 117.114 -3.188 RESID 228 (N): HA 5.290 5.290 5.012 0.278 RESID 228 (N): CA 48.600 48.600 51.016 -2.416 RESID 228 (N): CB 39.500 39.500 40.128 -0.628 RESID 228 (N): H 8.812 8.812 8.258 0.554 RESID 229 (P): HA 4.680 4.680 5.007 -0.327 RESID 229 (P): C 175.700 175.700 176.229 -0.529 RESID 229 (P): CA 63.500 63.500 62.850 0.650 RESID 229 (P): CB 35.200 35.200 32.932 2.268 RESID 230 (G): N 105.741 105.741 108.667 -2.926 RESID 230 (G): C 173.200 173.200 173.089 0.111 RESID 230 (G): CA 46.500 46.500 44.889 1.611 RESID 230 (G): H 8.480 8.480 8.485 -0.005 RESID 231 (V): N 121.525 121.525 125.099 -3.574 RESID 231 (V): HA 4.220 4.220 5.393 -1.173 RESID 231 (V): C 175.800 175.800 173.907 1.893 RESID 231 (V): CA 62.500 62.500 59.514 2.986 RESID 231 (V): CB 33.400 33.400 34.971 -1.571 RESID 231 (V): H 8.178 8.178 7.715 0.464 RESID 232 (V): N 131.550 131.550 125.311 6.239 RESID 232 (V): HA 4.510 4.510 5.224 -0.714 RESID 232 (V): C 174.500 174.500 173.910 0.590 RESID 232 (V): CA 60.600 60.600 59.371 1.229 RESID 232 (V): CB 32.477 32.477 35.730 -3.253 RESID 232 (V): H 9.260 9.260 9.493 -0.233 RESID 233 (T): N 121.082 121.082 119.413 1.669 RESID 233 (T): HA 4.920 4.920 5.322 -0.402 RESID 233 (T): C 174.900 174.900 174.506 0.394 RESID 233 (T): CA 61.400 61.400 61.518 -0.118 RESID 233 (T): CB 70.300 70.300 71.005 -0.705 RESID 233 (T): H 8.702 8.702 9.201 -0.499 RESID 234 (C): N 125.711 125.711 121.993 3.718 RESID 234 (C): HA 5.070 5.070 5.164 -0.094 RESID 234 (C): C 173.700 173.700 175.491 -1.791 RESID 234 (C): CA 59.200 59.200 57.375 1.825 RESID 234 (C): CB 29.900 29.900 29.681 0.219 RESID 234 (C): H 8.962 8.962 9.340 -0.378 RESID 235 (L): N 122.311 122.311 124.756 -2.445 RESID 235 (L): HA 4.030 4.030 4.112 -0.082 RESID 235 (L): C 177.000 177.000 176.557 0.443 RESID 235 (L): CA 56.000 56.000 55.864 0.136 RESID 235 (L): CB 43.130 43.130 42.984 0.146 RESID 235 (L): H 8.213 8.213 9.011 -0.798 RESID 236 (D): N 122.000 122.000 125.098 -3.098 RESID 236 (D): HA 4.020 4.020 3.234 0.786 RESID 236 (D): C 175.600 175.600 177.457 -1.857 RESID 236 (D): CA 55.400 55.400 57.131 -1.731 RESID 236 (D): CB 39.300 39.300 39.712 -0.412 RESID 236 (D): H 8.410 8.410 8.481 -0.071 RESID 237 (E): N 114.911 114.911 118.536 -3.625 RESID 237 (E): HA 3.540 3.540 3.981 -0.441 RESID 237 (E): C 175.400 175.400 176.392 -0.992 RESID 237 (E): CA 57.600 57.600 57.803 -0.204 RESID 237 (E): CB 28.300 28.300 29.503 -1.203 RESID 237 (E): H 7.655 7.655 8.322 -0.667 RESID 238 (A): N 121.026 121.026 122.645 -1.619 RESID 238 (A): HA 4.380 4.380 4.375 0.005 RESID 238 (A): C 176.100 176.100 176.680 -0.580 RESID 238 (A): CA 51.900 51.900 51.258 0.642 RESID 238 (A): CB 20.300 20.300 19.029 1.271 RESID 238 (A): H 7.467 7.467 7.424 0.043 RESID 239 (R): N 119.941 119.941 125.001 -5.060 RESID 239 (R): HA 4.000 4.000 4.155 -0.155 RESID 239 (R): C 177.500 177.500 177.045 0.455 RESID 239 (R): CA 55.900 55.900 56.195 -0.295 RESID 239 (R): CB 29.600 29.600 30.246 -0.646 RESID 239 (R): H 8.135 8.135 8.322 -0.187 RESID 240 (H): N 120.575 120.575 121.323 -0.748 RESID 240 (H): HA 4.020 4.020 3.865 0.155 RESID 240 (H): C 175.700 175.700 175.651 0.049 RESID 240 (H): CA 57.300 57.300 56.485 0.815 RESID 240 (H): CB 29.059 29.059 28.778 0.281 RESID 240 (H): H 7.086 7.086 8.231 -1.145 RESID 241 (G): N 106.882 106.882 106.958 -0.076 RESID 241 (G): C 175.400 175.400 174.648 0.752 RESID 241 (G): CA 45.600 45.600 44.931 0.669 RESID 241 (G): H 8.028 8.028 7.365 0.663 RESID 242 (F): N 123.975 123.975 121.003 2.972 RESID 242 (F): HA 4.670 4.670 4.698 -0.028 RESID 242 (F): C 175.100 175.100 175.029 0.071 RESID 242 (F): CA 54.200 54.200 56.545 -2.345 RESID 242 (F): CB 39.300 39.300 39.824 -0.524 RESID 242 (F): H 10.751 10.751 8.350 2.401 RESID 243 (E): N 119.167 119.167 119.777 -0.610 RESID 243 (E): HA 4.690 4.690 4.646 0.044 RESID 243 (E): C 175.800 175.800 175.558 0.242 RESID 243 (E): CA 54.400 54.400 53.673 0.727 RESID 243 (E): CB 33.100 33.100 32.936 0.164 RESID 243 (E): H 8.858 8.858 8.425 0.433 RESID 244 (T): N 120.197 120.197 117.404 2.793 RESID 244 (T): HA 3.760 3.760 4.129 -0.369 RESID 244 (T): C 175.300 175.300 175.758 -0.458 RESID 244 (T): CA 65.700 65.700 65.399 0.301 RESID 244 (T): CB 69.300 69.300 68.788 0.512 RESID 244 (T): H 8.982 8.982 8.581 0.401 RESID 245 (G): N 117.026 117.026 116.256 0.770 RESID 245 (G): C 174.500 174.500 173.647 0.853 RESID 245 (G): CA 44.477 44.477 44.940 -0.463 RESID 245 (G): H 8.582 8.582 9.120 -0.538 RESID 246 (D): N 121.025 121.025 120.775 0.250 RESID 246 (D): HA 4.510 4.510 4.746 -0.236 RESID 246 (D): C 174.100 174.100 174.509 -0.409 RESID 246 (D): CA 55.300 55.300 54.644 0.656 RESID 246 (D): CB 41.300 41.300 42.954 -1.654 RESID 246 (D): H 7.966 7.966 8.025 -0.059 RESID 247 (F): N 117.867 117.867 117.281 0.586 RESID 247 (F): HA 5.160 5.160 5.338 -0.178 RESID 247 (F): C 176.500 176.500 175.395 1.105 RESID 247 (F): CA 56.300 56.300 56.762 -0.462 RESID 247 (F): CB 41.730 41.730 41.270 0.460 RESID 247 (F): H 8.770 8.770 8.708 0.062 RESID 248 (V): N 110.667 110.667 116.767 -6.100 RESID 248 (V): HA 5.370 5.370 4.969 0.401 RESID 248 (V): C 175.200 175.200 174.267 0.933 RESID 248 (V): CA 58.000 58.000 59.402 -1.402 RESID 248 (V): CB 35.765 35.765 35.447 0.318 RESID 248 (V): H 8.717 8.717 8.991 -0.274 RESID 249 (S): N 112.426 112.426 115.732 -3.306 RESID 249 (S): HA 4.740 4.740 4.961 -0.221 RESID 249 (S): C 172.500 172.500 172.913 -0.413 RESID 249 (S): CA 56.500 56.500 56.832 -0.332 RESID 249 (S): CB 65.700 65.700 66.880 -1.180 RESID 249 (S): H 8.447 8.447 9.014 -0.567 RESID 250 (F): N 119.556 119.556 120.224 -0.668 RESID 250 (F): HA 5.740 5.740 5.181 0.558 RESID 250 (F): C 175.400 175.400 175.960 -0.560 RESID 250 (F): CA 57.100 57.100 57.011 0.089 RESID 250 (F): CB 43.600 43.600 42.240 1.360 RESID 250 (F): H 8.497 8.497 8.251 0.246 RESID 251 (S): N 113.070 113.070 116.784 -3.714 RESID 251 (S): HA 4.790 4.790 4.877 -0.087 RESID 251 (S): C 173.300 173.300 173.755 -0.455 RESID 251 (S): CA 57.900 57.900 57.508 0.392 RESID 251 (S): CB 66.300 66.300 65.932 0.368 RESID 251 (S): H 8.840 8.840 9.450 -0.610 RESID 252 (E): N 112.900 112.900 119.463 -6.563 RESID 252 (E): HA 3.800 3.800 3.974 -0.174 RESID 252 (E): C 175.100 175.100 175.174 -0.074 RESID 252 (E): CA 57.900 57.900 57.841 0.059 RESID 252 (E): CB 27.500 27.500 27.040 0.461 RESID 252 (E): H 8.844 8.844 9.013 -0.169 RESID 253 (V): N 121.850 121.850 119.275 2.575 RESID 253 (V): HA 3.430 3.430 3.932 -0.502 RESID 253 (V): C 177.600 177.600 175.127 2.473 RESID 253 (V): CA 65.300 65.300 62.866 2.434 RESID 253 (V): CB 31.700 31.700 32.869 -1.169 RESID 253 (V): H 9.496 9.496 8.554 0.942 RESID 254 (Q): N 124.200 124.200 126.228 -2.028 RESID 254 (Q): HA 4.500 4.500 4.430 0.070 RESID 254 (Q): C 178.100 178.100 176.167 1.933 RESID 254 (Q): CA 54.800 54.800 54.935 -0.135 RESID 254 (Q): CB 28.900 28.900 29.766 -0.866 RESID 254 (Q): H 8.332 8.332 8.227 0.105 RESID 255 (G): N 116.625 116.625 111.462 5.163 RESID 255 (G): C 175.200 175.200 174.719 0.481 RESID 255 (G): CA 46.500 46.500 46.074 0.426 RESID 255 (G): H 9.548 9.548 8.708 0.840 RESID 256 (M): N 127.475 127.475 124.067 3.408 RESID 256 (M): HA 4.440 4.440 4.648 -0.208 RESID 256 (M): C 176.500 176.500 176.274 0.226 RESID 256 (M): CA 54.500 54.500 54.410 0.090 RESID 256 (M): CB 34.200 34.200 31.055 3.145 RESID 256 (M): H 6.530 6.530 7.675 -1.145 RESID 257 (I): N 114.067 114.067 119.040 -4.973 RESID 257 (I): HA 3.670 3.670 3.940 -0.270 RESID 257 (I): C 178.100 178.100 176.999 1.101 RESID 257 (I): CA 63.700 63.700 63.671 0.029 RESID 257 (I): CB 37.200 37.200 37.934 -0.734 RESID 257 (I): H 7.603 7.603 8.206 -0.603 RESID 258 (Q): N 121.541 121.541 119.236 2.305 RESID 258 (Q): HA 3.640 3.640 4.046 -0.406 RESID 258 (Q): C 177.800 177.800 177.514 0.286 RESID 258 (Q): CA 59.600 59.600 58.656 0.944 RESID 258 (Q): CB 24.312 24.312 28.064 -3.752 RESID 258 (Q): H 8.412 8.412 8.544 -0.132 RESID 259 (L): N 113.497 113.497 116.849 -3.352 RESID 259 (L): HA 3.950 3.950 3.683 0.267 RESID 259 (L): C 178.100 178.100 178.806 -0.706 RESID 259 (L): CA 56.200 56.200 56.823 -0.623 RESID 259 (L): CB 41.859 41.859 41.279 0.580 RESID 259 (L): H 7.100 7.100 7.343 -0.243 RESID 260 (N): N 115.282 115.282 118.130 -2.848 RESID 260 (N): HA 4.620 4.620 4.844 -0.224 RESID 260 (N): C 177.200 177.200 177.368 -0.168 RESID 260 (N): CA 54.300 54.300 55.350 -1.050 RESID 260 (N): CB 37.659 37.659 38.534 -0.875 RESID 260 (N): H 7.084 7.084 7.676 -0.592 RESID 261 (G): N 110.497 110.497 105.260 5.237 RESID 261 (G): C 174.900 174.900 174.234 0.666 RESID 261 (G): CA 45.900 45.900 44.434 1.466 RESID 261 (G): H 8.588 8.588 7.998 0.590 RESID 262 (C): N 116.756 116.756 120.167 -3.411 RESID 262 (C): HA 4.570 4.570 4.509 0.061 RESID 262 (C): C 175.100 175.100 174.994 0.106 RESID 262 (C): CA 58.000 58.000 59.039 -1.039 RESID 262 (C): CB 29.030 29.030 29.216 -0.186 RESID 262 (C): H 7.403 7.403 7.578 -0.175 RESID 263 (Q): N 122.456 122.456 123.223 -0.767 RESID 263 (Q): HA 4.450 4.450 4.480 -0.030 RESID 263 (Q): CA 54.900 54.900 54.232 0.668 RESID 263 (Q): CB 27.300 27.300 28.094 -0.794 RESID 263 (Q): H 8.670 8.670 8.433 0.237 RESID 264 (P): HA 4.540 4.540 4.518 0.022 RESID 264 (P): C 176.000 176.000 176.448 -0.448 RESID 264 (P): CA 63.800 63.800 63.335 0.465 RESID 264 (P): CB 32.200 32.200 32.187 0.013 RESID 265 (M): N 121.911 121.911 120.242 1.669 RESID 265 (M): HA 4.960 4.960 5.148 -0.188 RESID 265 (M): C 173.600 173.600 175.162 -1.562 RESID 265 (M): CA 53.900 53.900 53.938 -0.038 RESID 265 (M): CB 36.100 36.100 36.382 -0.282 RESID 265 (M): H 9.112 9.112 9.107 0.005 RESID 266 (E): N 125.641 125.641 122.237 3.404 RESID 266 (E): HA 3.850 3.850 3.945 -0.095 RESID 266 (E): C 177.800 177.800 175.805 1.995 RESID 266 (E): CA 55.800 55.800 56.031 -0.231 RESID 266 (E): CB 30.594 30.594 29.981 0.613 RESID 266 (E): H 8.368 8.368 8.593 -0.225 RESID 267 (I): N 117.256 117.256 118.987 -1.731 RESID 267 (I): HA 5.440 5.440 4.753 0.687 RESID 267 (I): C 177.000 177.000 173.568 3.432 RESID 267 (I): CA 59.400 59.400 58.474 0.927 RESID 267 (I): CB 41.577 41.577 42.005 -0.428 RESID 267 (I): H 7.952 7.952 8.524 -0.572 RESID 268 (K): N 121.375 121.375 122.380 -1.005 RESID 268 (K): HA 4.670 4.670 4.850 -0.180 RESID 268 (K): C 175.600 175.600 175.195 0.405 RESID 268 (K): CA 55.800 55.800 53.778 2.022 RESID 268 (K): CB 34.000 34.000 35.367 -1.367 RESID 268 (K): H 7.924 7.924 8.620 -0.696 RESID 269 (V): N 126.326 126.326 122.841 3.485 RESID 269 (V): HA 3.940 3.940 4.135 -0.195 RESID 269 (V): C 175.800 175.800 174.958 0.842 RESID 269 (V): CA 65.500 65.500 63.505 1.995 RESID 269 (V): CB 31.800 31.800 31.839 -0.039 RESID 269 (V): H 8.903 8.903 8.120 0.783 RESID 270 (L): N 129.100 129.100 126.854 2.246 RESID 270 (L): HA 4.570 4.570 4.454 0.116 RESID 270 (L): C 176.300 176.300 177.544 -1.244 RESID 270 (L): CA 54.800 54.800 55.543 -0.743 RESID 270 (L): CB 43.300 43.300 42.754 0.546 RESID 270 (L): H 8.094 8.094 8.971 -0.877 RESID 271 (G): N 109.811 109.811 104.356 5.455 RESID 271 (G): CA 45.000 45.000 44.932 0.068 RESID 271 (G): H 8.155 8.155 7.779 0.376 RESID 272 (P): HA 4.010 4.010 4.218 -0.208 RESID 272 (P): CA 64.200 64.200 64.559 -0.359 RESID 272 (P): CB 31.512 31.512 31.852 -0.340 RESID 273 (Y): N 110.250 110.250 114.831 -4.581 RESID 273 (Y): HA 5.070 5.070 4.956 0.114 RESID 273 (Y): C 175.700 175.700 174.682 1.018 RESID 273 (Y): CA 56.500 56.500 56.263 0.237 RESID 273 (Y): CB 39.900 39.900 39.248 0.652 RESID 273 (Y): H 8.286 8.286 8.173 0.113 RESID 274 (T): N 109.652 109.652 112.976 -3.324 RESID 274 (T): HA 5.990 5.990 5.436 0.554 RESID 274 (T): C 175.400 175.400 173.307 2.093 RESID 274 (T): CA 59.500 59.500 59.843 -0.343 RESID 274 (T): CB 73.400 73.400 72.017 1.383 RESID 274 (T): H 7.322 7.322 7.429 -0.107 RESID 275 (F): N 117.511 117.511 120.570 -3.059 RESID 275 (F): HA 5.230 5.230 5.525 -0.295 RESID 275 (F): C 171.600 171.600 172.473 -0.873 RESID 275 (F): CA 56.600 56.600 55.044 1.556 RESID 275 (F): CB 41.400 41.400 42.303 -0.903 RESID 275 (F): H 8.450 8.450 9.553 -1.103 RESID 276 (S): N 116.875 116.875 114.954 1.921 RESID 276 (S): HA 5.750 5.750 5.585 0.165 RESID 276 (S): C 175.000 175.000 173.125 1.875 RESID 276 (S): CA 56.400 56.400 56.906 -0.506 RESID 276 (S): CB 66.700 66.700 65.899 0.801 RESID 276 (S): H 10.234 10.234 9.028 1.206 RESID 277 (I): N 112.382 112.382 115.809 -3.427 RESID 277 (I): HA 4.880 4.880 4.752 0.128 RESID 277 (I): C 174.700 174.700 176.503 -1.803 RESID 277 (I): CA 59.900 59.900 58.890 1.010 RESID 277 (I): CB 39.400 39.400 41.827 -2.427 RESID 277 (I): H 8.372 8.372 8.905 -0.533 RESID 278 (C): N 117.170 117.170 119.332 -2.162 RESID 278 (C): HA 4.870 4.870 3.878 0.992 RESID 278 (C): C 172.700 172.700 174.176 -1.476 RESID 278 (C): CA 56.100 56.100 62.024 -5.924 RESID 278 (C): CB 30.859 30.859 27.654 3.205 RESID 278 (C): H 6.890 6.890 8.959 -2.069 RESID 279 (D): N 117.241 117.241 117.844 -0.603 RESID 279 (D): HA 4.680 4.680 4.838 -0.158 RESID 279 (D): C 177.200 177.200 176.701 0.499 RESID 279 (D): CA 55.700 55.700 52.933 2.767 RESID 279 (D): CB 40.000 40.000 43.355 -3.355 RESID 279 (D): H 8.387 8.387 7.580 0.807 RESID 280 (T): N 121.511 121.511 118.576 2.935 RESID 280 (T): HA 3.270 3.270 3.299 -0.029 RESID 280 (T): C 176.400 176.400 175.625 0.775 RESID 280 (T): CA 60.300 60.300 65.424 -5.124 RESID 280 (T): CB 68.600 68.600 68.599 0.001 RESID 280 (T): H 8.845 8.845 8.624 0.221 RESID 281 (S): N 118.311 118.311 116.411 1.900 RESID 281 (S): HA 4.290 4.290 4.185 0.105 RESID 281 (S): C 174.300 174.300 175.368 -1.068 RESID 281 (S): CA 62.900 62.900 61.523 1.377 RESID 281 (S): CB 63.000 63.000 62.547 0.453 RESID 281 (S): H 8.302 8.302 9.145 -0.843 RESID 282 (N): N 116.341 116.341 117.767 -1.426 RESID 282 (N): HA 5.020 5.020 4.569 0.451 RESID 282 (N): C 175.700 175.700 175.157 0.543 RESID 282 (N): CA 52.300 52.300 54.124 -1.824 RESID 282 (N): CB 39.100 39.100 38.746 0.354 RESID 282 (N): H 8.177 8.177 7.730 0.447 RESID 283 (F): N 121.126 121.126 120.018 1.108 RESID 283 (F): HA 4.760 4.760 4.555 0.205 RESID 283 (F): C 174.800 174.800 176.642 -1.842 RESID 283 (F): CA 53.000 53.000 58.997 -5.997 RESID 283 (F): CB 37.747 37.747 39.390 -1.643 RESID 283 (F): H 7.602 7.602 7.569 0.033 RESID 284 (S): N 115.267 115.267 111.477 3.790 RESID 284 (S): HA 4.540 4.540 4.495 0.045 RESID 284 (S): C 172.200 172.200 171.987 0.213 RESID 284 (S): CA 59.200 59.200 57.669 1.532 RESID 284 (S): CB 63.800 63.800 63.039 0.761 RESID 284 (S): H 8.080 8.080 8.335 -0.255 RESID 285 (D): N 117.352 117.352 118.992 -1.640 RESID 285 (D): HA 4.130 4.130 4.785 -0.655 RESID 285 (D): C 176.100 176.100 175.022 1.078 RESID 285 (D): CA 55.700 55.700 53.416 2.284 RESID 285 (D): CB 40.700 40.700 41.898 -1.198 RESID 285 (D): H 7.902 7.902 8.375 -0.473 RESID 286 (Y): N 121.600 121.600 119.731 1.869 RESID 286 (Y): HA 3.870 3.870 4.740 -0.870 RESID 286 (Y): C 175.100 175.100 175.039 0.061 RESID 286 (Y): CA 61.200 61.200 57.575 3.625 RESID 286 (Y): CB 39.900 39.900 39.156 0.744 RESID 286 (Y): H 9.200 9.200 8.298 0.902 RESID 287 (I): N 126.000 126.000 126.898 -0.898 RESID 287 (I): HA 4.040 4.040 3.857 0.183 RESID 287 (I): C 173.800 173.800 176.082 -2.282 RESID 287 (I): CA 63.100 63.100 63.570 -0.470 RESID 287 (I): CB 40.982 40.982 38.764 2.218 RESID 287 (I): H 7.180 7.180 8.815 -1.635 RESID 288 (R): N 111.075 111.075 114.902 -3.827 RESID 288 (R): HA 4.510 4.510 4.587 -0.077 RESID 288 (R): C 173.800 173.800 174.798 -0.998 RESID 288 (R): CA 56.000 56.000 55.551 0.449 RESID 288 (R): CB 31.000 31.000 30.669 0.331 RESID 288 (R): H 6.310 6.310 7.249 -0.939 RESID 289 (G): N 105.011 105.011 108.448 -3.437 RESID 289 (G): C 174.000 174.000 174.315 -0.315 RESID 289 (G): CA 44.900 44.900 45.385 -0.485 RESID 289 (G): H 8.540 8.540 8.692 -0.152 RESID 290 (G): N 105.652 105.652 107.385 -1.733 RESID 290 (G): C 173.400 173.400 173.313 0.087 RESID 290 (G): CA 44.600 44.600 44.771 -0.171 RESID 290 (G): H 8.172 8.172 8.106 0.066 RESID 291 (I): N 126.175 126.175 125.154 1.021 RESID 291 (I): HA 4.930 4.930 4.869 0.061 RESID 291 (I): C 175.400 175.400 174.683 0.717 RESID 291 (I): CA 60.500 60.500 60.520 -0.020 RESID 291 (I): CB 40.912 40.912 41.103 -0.191 RESID 291 (I): H 9.396 9.396 9.350 0.046 RESID 292 (V): N 127.800 127.800 127.976 -0.176 RESID 292 (V): HA 4.960 4.960 4.468 0.492 RESID 292 (V): C 173.100 173.100 173.859 -0.759 RESID 292 (V): CA 57.800 57.800 59.782 -1.982 RESID 292 (V): CB 34.350 34.350 33.959 0.391 RESID 292 (V): H 9.432 9.432 9.294 0.138 RESID 293 (S): N 120.970 120.970 124.940 -3.970 RESID 293 (S): HA 5.380 5.380 5.412 -0.032 RESID 293 (S): C 173.300 173.300 172.696 0.604 RESID 293 (S): CA 56.700 56.700 56.876 -0.175 RESID 293 (S): CB 66.000 66.000 65.362 0.638 RESID 293 (S): H 8.620 8.620 9.295 -0.675 RESID 294 (Q): N 122.400 122.400 126.743 -4.343 RESID 294 (Q): HA 4.250 4.250 4.062 0.188 RESID 294 (Q): C 175.600 175.600 175.030 0.570 RESID 294 (Q): CA 56.200 56.200 56.094 0.106 RESID 294 (Q): CB 30.700 30.700 29.932 0.768 RESID 294 (Q): H 8.400 8.400 9.202 -0.802 RESID 295 (V): N 124.450 124.450 127.929 -3.479 RESID 295 (V): HA 4.110 4.110 4.231 -0.121 RESID 295 (V): C 175.500 175.500 174.571 0.929 RESID 295 (V): CA 61.400 61.400 60.895 0.505 RESID 295 (V): CB 33.600 33.600 32.716 0.884 RESID 295 (V): H 8.584 8.584 9.037 -0.453 RESID 296 (K): N 126.326 126.326 129.162 -2.836 RESID 296 (K): HA 4.350 4.350 4.248 0.102 RESID 296 (K): C 175.800 175.800 175.709 0.091 RESID 296 (K): CA 55.700 55.700 56.237 -0.537 RESID 296 (K): CB 32.300 32.300 31.509 0.791 RESID 296 (K): H 8.504 8.504 8.561 -0.057 RESID 297 (V): N 123.000 123.000 126.016 -3.016 RESID 297 (V): HA 4.280 4.280 4.024 0.256 RESID 297 (V): CA 59.500 59.500 60.090 -0.591 RESID 297 (V): CB 32.600 32.600 32.216 0.384 RESID 297 (V): H 8.033 8.033 7.825 0.208 RESID 298 (P): HA 4.310 4.310 4.327 -0.017 RESID 298 (P): C 176.600 176.600 176.751 -0.151 RESID 298 (P): CA 63.100 63.100 63.415 -0.315 RESID 298 (P): CB 32.100 32.100 31.493 0.607 RESID 299 (K): N 121.600 121.600 124.130 -2.530 RESID 299 (K): HA 4.300 4.300 4.458 -0.158 RESID 299 (K): CA 56.300 56.300 54.869 1.431 RESID 299 (K): CB 32.167 32.167 33.049 -0.882 RESID 299 (K): H 8.270 8.270 8.480 -0.210 RESID 300 (K): N 121.600 121.600 120.294 1.306 RESID 300 (K): HA 4.300 4.300 4.182 0.118 RESID 300 (K): C 176.300 176.300 176.655 -0.355 RESID 300 (K): CA 56.200 56.200 56.331 -0.131 RESID 300 (K): CB 33.200 33.200 32.212 0.988 RESID 300 (K): H 8.270 8.270 8.362 -0.092 RESID 301 (I): N 122.500 122.500 122.705 -0.205 RESID 301 (I): HA 4.930 4.930 4.071 0.859 RESID 301 (I): CA 60.900 60.900 61.583 -0.683 RESID 301 (I): CB 41.035 41.035 38.400 2.635 RESID 301 (I): H 8.140 8.140 8.356 -0.216 RESID 302 (S): N 114.296 114.296 123.931 -9.635 RESID 302 (S): HA 4.408 4.408 4.504 -0.096 RESID 302 (S): C 173.000 173.000 173.402 -0.402 RESID 302 (S): CA 58.200 58.200 58.299 -0.099 RESID 302 (S): CB 63.887 63.887 62.871 1.016 RESID 302 (S): H 8.269 8.269 8.727 -0.458 RESID 303 (F): N 123.025 123.025 125.863 -2.838 RESID 303 (F): HA 4.656 4.656 4.662 -0.006 RESID 303 (F): CA 52.700 52.700 57.336 -4.636 RESID 303 (F): CB 39.427 39.427 41.078 -1.651 RESID 303 (F): H 7.998 7.998 7.962 0.036 RESID 304 (K): HA 4.290 4.290 4.245 0.045 RESID 304 (K): C 176.000 176.000 175.696 0.304 RESID 304 (K): CA 56.200 56.200 55.518 0.682 RESID 304 (K): CB 33.300 33.300 32.110 1.190 RESID 305 (S): N 117.130 117.130 119.324 -2.194 RESID 305 (S): HA 4.410 4.410 4.604 -0.194 RESID 305 (S): C 173.900 173.900 174.090 -0.190 RESID 305 (S): CA 58.100 58.100 57.809 0.291 RESID 305 (S): CB 63.900 63.900 64.102 -0.202 RESID 305 (S): H 8.168 8.168 8.264 -0.096 RESID 306 (L): N 125.211 125.211 123.321 1.890 RESID 306 (L): HA 4.600 4.600 4.216 0.384 RESID 306 (L): CA 53.200 53.200 53.689 -0.489 RESID 306 (L): CB 41.873 41.873 40.029 1.844 RESID 306 (L): H 8.214 8.214 8.487 -0.273 RESID 307 (P): HA 4.380 4.380 4.225 0.155 RESID 307 (P): C 176.700 176.700 177.372 -0.672 RESID 307 (P): CA 63.200 63.200 64.588 -1.388 RESID 307 (P): CB 32.000 32.000 31.924 0.076 RESID 308 (A): N 123.975 123.975 120.731 3.244 RESID 308 (A): HA 4.260 4.260 4.244 0.016 RESID 308 (A): C 177.900 177.900 177.013 0.887 RESID 308 (A): CA 52.800 52.800 52.183 0.617 RESID 308 (A): CB 19.200 19.200 17.751 1.449 RESID 308 (A): H 8.318 8.318 7.935 0.383 RESID 309 (S): N 114.167 114.167 117.741 -3.574 RESID 309 (S): HA 4.380 4.380 4.384 -0.004 RESID 309 (S): C 174.300 174.300 174.898 -0.598 RESID 309 (S): CA 58.200 58.200 58.548 -0.348 RESID 309 (S): CB 63.800 63.800 64.002 -0.202 RESID 309 (S): H 8.150 8.150 8.170 -0.020 RESID 310 (L): N 123.985 123.985 124.470 -0.485 RESID 310 (L): HA 4.400 4.400 4.351 0.049 RESID 310 (L): C 176.900 176.900 176.764 0.136 RESID 310 (L): CA 55.300 55.300 55.101 0.199 RESID 310 (L): CB 42.312 42.312 41.899 0.413 RESID 310 (L): H 8.185 8.185 8.285 -0.100 RESID 311 (V): N 120.941 120.941 124.497 -3.556 RESID 311 (V): HA 4.130 4.130 4.336 -0.206 RESID 311 (V): C 175.100 175.100 175.211 -0.111 RESID 311 (V): CA 62.200 62.200 62.027 0.173 RESID 311 (V): CB 32.900 32.900 32.865 0.035 RESID 311 (V): H 7.989 7.989 8.345 -0.356 N HA C CA CB H RESID 203 (G): 2.010 ----- -0.604 0.519 ----- -0.921 RESID 204 (E): 1.022 0.301 -0.535 -2.092 2.048 -0.131 RESID 205 (E): 4.539 0.190 -1.078 -1.128 0.695 0.087 RESID 206 (M): 2.151 -0.254 0.494 1.955 1.869 -0.020 RESID 207 (V): -0.530 -0.288 1.289 1.756 -1.962 -0.007 RESID 208 (L): 0.337 -0.042 -0.664 -0.141 0.036 0.029 RESID 209 (T): 3.262 0.143 0.046 -0.471 1.423 -0.403 RESID 210 (D): 1.519 0.119 0.342 -1.084 0.302 0.282 RESID 211 (S): 0.288 0.307 0.697 -0.372 0.780 0.222 RESID 212 (N): -3.451 0.192 -1.285 -1.000 0.202 0.096 RESID 213 (G): -2.736 ----- 0.427 0.235 ----- -0.489 RESID 214 (E): -0.958 -0.298 1.086 0.933 -0.741 0.321 RESID 215 (Q): -0.746 -0.172 ----- 0.798 -0.801 -0.093 RESID 216 (P): ----- -0.054 1.144 0.029 0.191 ----- RESID 217 (L): 0.162 -0.242 0.156 1.228 -1.472 0.437 RESID 218 (S): -4.102 0.224 0.109 0.010 1.557 -0.438 RESID 219 (A): -3.202 0.052 0.050 0.310 0.098 0.005 RESID 220 (M): -2.192 0.445 0.236 -1.512 -0.186 0.110 RESID 221 (V): -0.520 -0.072 -1.151 0.686 2.259 -0.716 RESID 222 (S): -4.437 0.272 -0.889 -0.992 1.450 0.266 RESID 223 (M): -0.296 -0.665 -0.642 0.028 -3.756 -0.102 RESID 224 (V): -2.522 0.280 -0.207 1.126 0.015 -2.507 RESID 225 (T): -3.025 -0.331 -0.855 0.127 0.758 -0.523 RESID 226 (K): -5.116 0.102 -0.921 -2.432 1.057 -0.535 RESID 227 (D): -0.957 -0.435 -1.683 -0.333 -1.750 -0.865 RESID 228 (N): -3.188 0.278 ----- -2.416 -0.628 0.554 RESID 229 (P): ----- -0.327 -0.529 0.650 2.268 ----- RESID 230 (G): -2.926 ----- 0.111 1.611 ----- -0.005 RESID 231 (V): -3.574 -1.173 1.893 2.986 -1.571 0.464 RESID 232 (V): 6.239 -0.714 0.590 1.229 -3.253 -0.233 RESID 233 (T): 1.669 -0.402 0.394 -0.118 -0.705 -0.499 RESID 234 (C): 3.718 -0.094 -1.791 1.825 0.219 -0.378 RESID 235 (L): -2.445 -0.082 0.443 0.136 0.146 -0.798 RESID 236 (D): -3.098 0.786 -1.857 -1.731 -0.412 -0.071 RESID 237 (E): -3.625 -0.441 -0.992 -0.204 -1.203 -0.667 RESID 238 (A): -1.619 0.005 -0.580 0.642 1.271 0.043 RESID 239 (R): -5.060 -0.155 0.455 -0.295 -0.646 -0.187 RESID 240 (H): -0.748 0.155 0.049 0.815 0.281 -1.145 RESID 241 (G): -0.076 ----- 0.752 0.669 ----- 0.663 RESID 242 (F): 2.972 -0.028 0.071 -2.345 -0.524 2.401 RESID 243 (E): -0.610 0.044 0.242 0.727 0.164 0.433 RESID 244 (T): 2.793 -0.369 -0.458 0.301 0.512 0.401 RESID 245 (G): 0.770 ----- 0.853 -0.463 ----- -0.538 RESID 246 (D): 0.250 -0.236 -0.409 0.656 -1.654 -0.059 RESID 247 (F): 0.586 -0.178 1.105 -0.462 0.460 0.062 RESID 248 (V): -6.100 0.401 0.933 -1.402 0.318 -0.274 RESID 249 (S): -3.306 -0.221 -0.413 -0.332 -1.180 -0.567 RESID 250 (F): -0.668 0.558 -0.560 0.089 1.360 0.246 RESID 251 (S): -3.714 -0.087 -0.455 0.392 0.368 -0.610 RESID 252 (E): -6.563 -0.174 -0.074 0.059 0.461 -0.169 RESID 253 (V): 2.575 -0.502 2.473 2.434 -1.169 0.942 RESID 254 (Q): -2.028 0.070 1.933 -0.135 -0.866 0.105 RESID 255 (G): 5.163 ----- 0.481 0.426 ----- 0.840 RESID 256 (M): 3.408 -0.208 0.226 0.090 3.145 -1.145 RESID 257 (I): -4.973 -0.270 1.101 0.029 -0.734 -0.603 RESID 258 (Q): 2.305 -0.406 0.286 0.944 -3.752 -0.132 RESID 259 (L): -3.352 0.267 -0.706 -0.623 0.580 -0.243 RESID 260 (N): -2.848 -0.224 -0.168 -1.050 -0.875 -0.592 RESID 261 (G): 5.237 ----- 0.666 1.466 ----- 0.590 RESID 262 (C): -3.411 0.061 0.106 -1.039 -0.186 -0.175 RESID 263 (Q): -0.767 -0.030 ----- 0.668 -0.794 0.237 RESID 264 (P): ----- 0.022 -0.448 0.465 0.013 ----- RESID 265 (M): 1.669 -0.188 -1.562 -0.038 -0.282 0.005 RESID 266 (E): 3.404 -0.095 1.995 -0.231 0.613 -0.225 RESID 267 (I): -1.731 0.687 3.432 0.927 -0.428 -0.572 RESID 268 (K): -1.005 -0.180 0.405 2.022 -1.367 -0.696 RESID 269 (V): 3.485 -0.195 0.842 1.995 -0.039 0.783 RESID 270 (L): 2.246 0.116 -1.244 -0.743 0.546 -0.877 RESID 271 (G): 5.455 ----- ----- 0.068 ----- 0.376 RESID 272 (P): ----- -0.208 ----- -0.359 -0.340 ----- RESID 273 (Y): -4.581 0.114 1.018 0.237 0.652 0.113 RESID 274 (T): -3.324 0.554 2.093 -0.343 1.383 -0.107 RESID 275 (F): -3.059 -0.295 -0.873 1.556 -0.903 -1.103 RESID 276 (S): 1.921 0.165 1.875 -0.506 0.801 1.206 RESID 277 (I): -3.427 0.128 -1.803 1.010 -2.427 -0.533 RESID 278 (C): -2.162 0.992 -1.476 -5.924 3.205 -2.069 RESID 279 (D): -0.603 -0.158 0.499 2.767 -3.355 0.807 RESID 280 (T): 2.935 -0.029 0.775 -5.124 0.001 0.221 RESID 281 (S): 1.900 0.105 -1.068 1.377 0.453 -0.843 RESID 282 (N): -1.426 0.451 0.543 -1.824 0.354 0.447 RESID 283 (F): 1.108 0.205 -1.842 -5.997 -1.643 0.033 RESID 284 (S): 3.790 0.045 0.213 1.532 0.761 -0.255 RESID 285 (D): -1.640 -0.655 1.078 2.284 -1.198 -0.473 RESID 286 (Y): 1.869 -0.870 0.061 3.625 0.744 0.902 RESID 287 (I): -0.898 0.183 -2.282 -0.470 2.218 -1.635 RESID 288 (R): -3.827 -0.077 -0.998 0.449 0.331 -0.939 RESID 289 (G): -3.437 ----- -0.315 -0.485 ----- -0.152 RESID 290 (G): -1.733 ----- 0.087 -0.171 ----- 0.066 RESID 291 (I): 1.021 0.061 0.717 -0.020 -0.191 0.046 RESID 292 (V): -0.176 0.492 -0.759 -1.982 0.391 0.138 RESID 293 (S): -3.970 -0.032 0.604 -0.175 0.638 -0.675 RESID 294 (Q): -4.343 0.188 0.570 0.106 0.768 -0.802 RESID 295 (V): -3.479 -0.121 0.929 0.505 0.884 -0.453 RESID 296 (K): -2.836 0.102 0.091 -0.537 0.791 -0.057 RESID 297 (V): -3.016 0.256 ----- -0.591 0.384 0.208 RESID 298 (P): ----- -0.017 -0.151 -0.315 0.607 ----- RESID 299 (K): -2.530 -0.158 ----- 1.431 -0.882 -0.210 RESID 300 (K): 1.306 0.118 -0.355 -0.131 0.988 -0.092 RESID 301 (I): -0.205 0.859 ----- -0.683 2.635 -0.216 RESID 302 (S): -9.635 -0.096 -0.402 -0.099 1.016 -0.458 RESID 303 (F): -2.838 -0.006 ----- -4.636 -1.651 0.036 RESID 304 (K): ----- 0.045 0.304 0.682 1.190 ----- RESID 305 (S): -2.194 -0.194 -0.190 0.291 -0.202 -0.096 RESID 306 (L): 1.890 0.384 ----- -0.489 1.844 -0.273 RESID 307 (P): ----- 0.155 -0.672 -1.388 0.076 ----- RESID 308 (A): 3.244 0.016 0.887 0.617 1.449 0.383 RESID 309 (S): -3.574 -0.004 -0.598 -0.348 -0.202 -0.020 RESID 310 (L): -0.485 0.049 0.136 0.199 0.413 -0.100 RESID 311 (V): -3.556 -0.206 -0.111 0.173 0.035 -0.356 DATA CS_STAT_INFO N RMS: 3.082 ppm Count: 103 Average Difference: 0.815 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 120 Average Difference: -0.011 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 100 Average Difference: -0.038 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.526 ppm Count: 110 Average Difference: 0.040 +/- 1.532 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 100 Average Difference: -0.048 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 103 Average Difference: 0.146 +/- 0.637 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 123.394 -3.095 RESID 202 (F): HA 4.610 4.610 4.846 -0.236 RESID 202 (F): C 176.200 176.200 177.803 -1.603 RESID 202 (F): CA 57.800 57.800 60.648 -2.848 RESID 202 (F): CB 39.500 39.500 39.388 0.112 RESID 202 (F): H 8.290 8.290 8.279 0.011 RESID 203 (G): N 110.325 110.325 105.857 4.468 RESID 203 (G): C 174.300 174.300 176.195 -1.895 RESID 203 (G): CA 45.400 45.400 46.769 -1.369 RESID 203 (G): H 8.264 8.264 8.802 -0.538 RESID 204 (E): N 120.500 120.500 120.306 0.194 RESID 204 (E): HA 4.280 4.280 4.005 0.275 RESID 204 (E): C 176.500 176.500 178.102 -1.602 RESID 204 (E): CA 56.600 56.600 59.173 -2.573 RESID 204 (E): CB 30.500 30.500 28.771 1.729 RESID 204 (E): H 8.390 8.390 8.448 -0.058 RESID 205 (E): N 121.326 121.326 117.626 3.700 RESID 205 (E): HA 4.230 4.230 4.030 0.200 RESID 205 (E): C 176.300 176.300 177.010 -0.710 RESID 205 (E): CA 56.700 56.700 57.759 -1.059 RESID 205 (E): CB 30.200 30.200 29.862 0.338 RESID 205 (E): H 8.510 8.510 7.643 0.867 RESID 206 (M): N 121.575 121.575 118.202 3.373 RESID 206 (M): HA 4.430 4.430 4.406 0.024 RESID 206 (M): C 175.700 175.700 174.564 1.136 RESID 206 (M): CA 55.600 55.600 54.502 1.098 RESID 206 (M): CB 33.000 33.000 34.320 -1.320 RESID 206 (M): H 8.280 8.280 7.353 0.927 RESID 207 (V): N 122.300 122.300 121.706 0.594 RESID 207 (V): HA 4.090 4.090 4.128 -0.038 RESID 207 (V): C 175.900 175.900 175.883 0.017 RESID 207 (V): CA 62.300 62.300 61.486 0.814 RESID 207 (V): CB 32.800 32.800 31.887 0.913 RESID 207 (V): H 8.130 8.130 8.458 -0.328 RESID 208 (L): N 126.441 126.441 129.747 -3.306 RESID 208 (L): HA 4.450 4.450 4.353 0.097 RESID 208 (L): C 177.300 177.300 177.592 -0.292 RESID 208 (L): CA 55.000 55.000 55.173 -0.173 RESID 208 (L): CB 42.400 42.400 39.136 3.264 RESID 208 (L): H 8.362 8.362 9.030 -0.668 RESID 209 (T): N 114.752 114.752 114.362 0.390 RESID 209 (T): HA 4.350 4.350 4.376 -0.026 RESID 209 (T): C 174.200 174.200 175.698 -1.498 RESID 209 (T): CA 61.600 61.600 63.127 -1.527 RESID 209 (T): CB 69.925 69.925 69.996 -0.071 RESID 209 (T): H 8.087 8.087 8.699 -0.612 RESID 210 (D): N 122.500 122.500 123.097 -0.597 RESID 210 (D): HA 4.640 4.640 4.483 0.157 RESID 210 (D): C 176.500 176.500 176.310 0.190 RESID 210 (D): CA 54.300 54.300 56.154 -1.855 RESID 210 (D): CB 41.400 41.400 40.549 0.851 RESID 210 (D): H 8.324 8.324 8.516 -0.192 RESID 211 (S): N 116.300 116.300 116.154 0.146 RESID 211 (S): HA 4.430 4.430 4.785 -0.355 RESID 211 (S): C 174.700 174.700 173.151 1.549 RESID 211 (S): CA 58.600 58.600 57.540 1.060 RESID 211 (S): CB 63.700 63.700 63.665 0.035 RESID 211 (S): H 8.295 8.295 8.205 0.090 RESID 212 (N): N 120.626 120.626 123.814 -3.188 RESID 212 (N): HA 4.730 4.730 4.842 -0.112 RESID 212 (N): C 175.800 175.800 176.451 -0.651 RESID 212 (N): CA 53.600 53.600 52.482 1.118 RESID 212 (N): CB 39.000 39.000 38.581 0.418 RESID 212 (N): H 8.500 8.500 8.464 0.036 RESID 213 (G): N 108.767 108.767 114.314 -5.547 RESID 213 (G): C 174.100 174.100 174.294 -0.194 RESID 213 (G): CA 45.400 45.400 45.950 -0.550 RESID 213 (G): H 8.278 8.278 8.488 -0.210 RESID 214 (E): N 120.375 120.375 120.205 0.170 RESID 214 (E): HA 4.270 4.270 4.234 0.036 RESID 214 (E): C 176.300 176.300 175.227 1.073 RESID 214 (E): CA 56.400 56.400 56.405 -0.005 RESID 214 (E): CB 30.500 30.500 29.206 1.294 RESID 214 (E): H 8.207 8.207 8.277 -0.070 RESID 215 (Q): N 122.350 122.350 124.291 -1.941 RESID 215 (Q): HA 4.590 4.590 4.701 -0.111 RESID 215 (Q): CA 53.600 53.600 52.743 0.857 RESID 215 (Q): CB 28.870 28.870 28.404 0.466 RESID 215 (Q): H 8.410 8.410 7.669 0.741 RESID 216 (P): HA 4.430 4.430 4.481 -0.051 RESID 216 (P): C 176.700 176.700 176.515 0.185 RESID 216 (P): CA 62.800 62.800 62.600 0.200 RESID 216 (P): CB 32.700 32.700 32.088 0.612 RESID 217 (L): N 124.300 124.300 127.209 -2.909 RESID 217 (L): HA 4.500 4.500 4.594 -0.094 RESID 217 (L): C 176.200 176.200 175.978 0.222 RESID 217 (L): CA 55.300 55.300 54.341 0.959 RESID 217 (L): CB 42.980 42.980 43.071 -0.091 RESID 217 (L): H 8.570 8.570 9.917 -1.347 RESID 218 (S): N 115.300 115.300 121.641 -6.341 RESID 218 (S): HA 5.790 5.790 4.869 0.921 RESID 218 (S): C 172.900 172.900 173.042 -0.142 RESID 218 (S): CA 57.200 57.200 57.303 -0.103 RESID 218 (S): CB 67.300 67.300 64.736 2.564 RESID 218 (S): H 8.260 8.260 8.696 -0.436 RESID 219 (A): N 123.275 123.275 128.765 -5.490 RESID 219 (A): HA 4.780 4.780 4.770 0.010 RESID 219 (A): C 175.300 175.300 175.669 -0.369 RESID 219 (A): CA 51.200 51.200 50.693 0.507 RESID 219 (A): CB 22.900 22.900 22.088 0.812 RESID 219 (A): H 9.353 9.353 9.332 0.021 RESID 220 (M): N 118.970 118.970 121.549 -2.579 RESID 220 (M): HA 5.080 5.080 4.495 0.585 RESID 220 (M): C 176.300 176.300 176.137 0.163 RESID 220 (M): CA 54.700 54.700 54.053 0.647 RESID 220 (M): CB 32.900 32.900 32.075 0.825 RESID 220 (M): H 8.748 8.748 8.792 -0.044 RESID 221 (V): N 124.211 124.211 124.879 -0.668 RESID 221 (V): HA 3.920 3.920 3.911 0.009 RESID 221 (V): C 175.100 175.100 175.211 -0.111 RESID 221 (V): CA 64.000 64.000 63.106 0.894 RESID 221 (V): CB 33.500 33.500 31.773 1.727 RESID 221 (V): H 8.114 8.114 8.824 -0.710 RESID 222 (S): N 119.075 119.075 122.995 -3.920 RESID 222 (S): HA 4.720 4.720 4.441 0.279 RESID 222 (S): C 173.600 173.600 174.175 -0.575 RESID 222 (S): CA 58.200 58.200 60.506 -2.306 RESID 222 (S): CB 65.700 65.700 64.699 1.001 RESID 222 (S): H 9.344 9.344 8.944 0.400 RESID 223 (M): N 119.367 119.367 116.119 3.248 RESID 223 (M): HA 4.040 4.040 4.221 -0.181 RESID 223 (M): C 173.100 173.100 173.281 -0.181 RESID 223 (M): CA 55.100 55.100 54.908 0.192 RESID 223 (M): CB 32.700 32.700 36.460 -3.760 RESID 223 (M): H 7.450 7.450 7.557 -0.107 RESID 224 (V): N 121.000 121.000 122.453 -1.453 RESID 224 (V): HA 4.650 4.650 4.619 0.031 RESID 224 (V): C 175.600 175.600 175.938 -0.338 RESID 224 (V): CA 61.900 61.900 60.265 1.635 RESID 224 (V): CB 34.491 34.491 34.827 -0.336 RESID 224 (V): H 5.910 5.910 7.595 -1.685 RESID 225 (T): N 115.726 115.726 119.160 -3.434 RESID 225 (T): HA 4.250 4.250 4.425 -0.175 RESID 225 (T): C 173.600 173.600 174.740 -1.140 RESID 225 (T): CA 60.900 60.900 61.441 -0.541 RESID 225 (T): CB 70.700 70.700 69.795 0.905 RESID 225 (T): H 8.435 8.435 8.883 -0.448 RESID 226 (K): N 122.675 122.675 127.072 -4.397 RESID 226 (K): HA 4.290 4.290 4.293 -0.003 RESID 226 (K): C 174.200 174.200 175.111 -0.911 RESID 226 (K): CA 54.700 54.700 55.773 -1.073 RESID 226 (K): CB 32.100 32.100 31.203 0.897 RESID 226 (K): H 8.286 8.286 8.736 -0.450 RESID 227 (D): N 123.841 123.841 121.829 2.012 RESID 227 (D): HA 4.400 4.400 4.735 -0.335 RESID 227 (D): C 172.100 172.100 173.577 -1.477 RESID 227 (D): CA 52.800 52.800 52.812 -0.012 RESID 227 (D): CB 43.400 43.400 44.946 -1.546 RESID 227 (D): H 8.387 8.387 8.537 -0.150 RESID 228 (N): N 113.926 113.926 117.789 -3.863 RESID 228 (N): HA 5.290 5.290 5.070 0.220 RESID 228 (N): CA 48.600 48.600 51.436 -2.836 RESID 228 (N): CB 39.500 39.500 39.142 0.358 RESID 228 (N): H 8.812 8.812 8.370 0.442 RESID 229 (P): HA 4.680 4.680 4.977 -0.297 RESID 229 (P): C 175.700 175.700 176.711 -1.011 RESID 229 (P): CA 63.500 63.500 62.749 0.751 RESID 229 (P): CB 35.200 35.200 32.450 2.750 RESID 230 (G): N 105.741 105.741 108.962 -3.221 RESID 230 (G): C 173.200 173.200 172.912 0.288 RESID 230 (G): CA 46.500 46.500 44.766 1.734 RESID 230 (G): H 8.480 8.480 8.048 0.432 RESID 231 (V): N 121.525 121.525 125.296 -3.771 RESID 231 (V): HA 4.220 4.220 5.456 -1.236 RESID 231 (V): C 175.800 175.800 174.007 1.793 RESID 231 (V): CA 62.500 62.500 59.420 3.080 RESID 231 (V): CB 33.400 33.400 35.104 -1.704 RESID 231 (V): H 8.178 8.178 9.166 -0.988 RESID 232 (V): N 131.550 131.550 125.362 6.188 RESID 232 (V): HA 4.510 4.510 5.379 -0.869 RESID 232 (V): C 174.500 174.500 173.977 0.523 RESID 232 (V): CA 60.600 60.600 58.947 1.653 RESID 232 (V): CB 32.477 32.477 36.318 -3.841 RESID 232 (V): H 9.260 9.260 9.622 -0.362 RESID 233 (T): N 121.082 121.082 121.377 -0.295 RESID 233 (T): HA 4.920 4.920 5.287 -0.367 RESID 233 (T): C 174.900 174.900 174.256 0.644 RESID 233 (T): CA 61.400 61.400 62.350 -0.950 RESID 233 (T): CB 70.300 70.300 70.260 0.040 RESID 233 (T): H 8.702 8.702 8.946 -0.244 RESID 234 (C): N 125.711 125.711 124.447 1.264 RESID 234 (C): HA 5.070 5.070 4.948 0.122 RESID 234 (C): C 173.700 173.700 173.980 -0.280 RESID 234 (C): CA 59.200 59.200 58.480 0.720 RESID 234 (C): CB 29.900 29.900 29.870 0.029 RESID 234 (C): H 8.962 8.962 9.077 -0.115 RESID 235 (L): N 122.311 122.311 123.874 -1.563 RESID 235 (L): HA 4.030 4.030 4.110 -0.080 RESID 235 (L): C 177.000 177.000 177.450 -0.450 RESID 235 (L): CA 56.000 56.000 56.013 -0.013 RESID 235 (L): CB 43.130 43.130 43.355 -0.225 RESID 235 (L): H 8.213 8.213 8.656 -0.443 RESID 236 (D): N 122.000 122.000 125.616 -3.616 RESID 236 (D): HA 4.020 4.020 3.676 0.344 RESID 236 (D): C 175.600 175.600 177.781 -2.181 RESID 236 (D): CA 55.400 55.400 57.120 -1.720 RESID 236 (D): CB 39.300 39.300 39.900 -0.600 RESID 236 (D): H 8.410 8.410 8.760 -0.350 RESID 237 (E): N 114.911 114.911 119.709 -4.798 RESID 237 (E): HA 3.540 3.540 4.068 -0.528 RESID 237 (E): C 175.400 175.400 177.146 -1.746 RESID 237 (E): CA 57.600 57.600 57.981 -0.381 RESID 237 (E): CB 28.300 28.300 29.347 -1.047 RESID 237 (E): H 7.655 7.655 8.703 -1.048 RESID 238 (A): N 121.026 121.026 122.985 -1.959 RESID 238 (A): HA 4.380 4.380 4.279 0.101 RESID 238 (A): C 176.100 176.100 176.555 -0.455 RESID 238 (A): CA 51.900 51.900 51.267 0.634 RESID 238 (A): CB 20.300 20.300 17.896 2.404 RESID 238 (A): H 7.467 7.467 7.313 0.154 RESID 239 (R): N 119.941 119.941 124.073 -4.132 RESID 239 (R): HA 4.000 4.000 4.138 -0.138 RESID 239 (R): C 177.500 177.500 176.447 1.053 RESID 239 (R): CA 55.900 55.900 55.923 -0.023 RESID 239 (R): CB 29.600 29.600 27.917 1.683 RESID 239 (R): H 8.135 8.135 7.781 0.354 RESID 240 (H): N 120.575 120.575 120.115 0.460 RESID 240 (H): HA 4.020 4.020 3.931 0.089 RESID 240 (H): C 175.700 175.700 175.790 -0.090 RESID 240 (H): CA 57.300 57.300 56.762 0.538 RESID 240 (H): CB 29.059 29.059 28.575 0.484 RESID 240 (H): H 7.086 7.086 8.167 -1.081 RESID 241 (G): N 106.882 106.882 107.043 -0.161 RESID 241 (G): C 175.400 175.400 174.681 0.719 RESID 241 (G): CA 45.600 45.600 44.781 0.819 RESID 241 (G): H 8.028 8.028 6.936 1.092 RESID 242 (F): N 123.975 123.975 121.099 2.876 RESID 242 (F): HA 4.670 4.670 4.627 0.043 RESID 242 (F): C 175.100 175.100 175.290 -0.190 RESID 242 (F): CA 54.200 54.200 56.483 -2.283 RESID 242 (F): CB 39.300 39.300 40.081 -0.781 RESID 242 (F): H 10.751 10.751 8.283 2.468 RESID 243 (E): N 119.167 119.167 120.589 -1.422 RESID 243 (E): HA 4.690 4.690 4.699 -0.009 RESID 243 (E): C 175.800 175.800 175.894 -0.094 RESID 243 (E): CA 54.400 54.400 53.556 0.844 RESID 243 (E): CB 33.100 33.100 32.600 0.499 RESID 243 (E): H 8.858 8.858 8.489 0.369 RESID 244 (T): N 120.197 120.197 116.164 4.033 RESID 244 (T): HA 3.760 3.760 3.932 -0.172 RESID 244 (T): C 175.300 175.300 176.070 -0.770 RESID 244 (T): CA 65.700 65.700 64.511 1.189 RESID 244 (T): CB 69.300 69.300 68.200 1.100 RESID 244 (T): H 8.982 8.982 8.658 0.324 RESID 245 (G): N 117.026 117.026 116.936 0.090 RESID 245 (G): C 174.500 174.500 173.859 0.641 RESID 245 (G): CA 44.477 44.477 44.767 -0.290 RESID 245 (G): H 8.582 8.582 8.915 -0.333 RESID 246 (D): N 121.025 121.025 120.433 0.592 RESID 246 (D): HA 4.510 4.510 4.678 -0.168 RESID 246 (D): C 174.100 174.100 174.676 -0.576 RESID 246 (D): CA 55.300 55.300 54.716 0.584 RESID 246 (D): CB 41.300 41.300 42.977 -1.677 RESID 246 (D): H 7.966 7.966 8.095 -0.129 RESID 247 (F): N 117.867 117.867 117.681 0.186 RESID 247 (F): HA 5.160 5.160 5.387 -0.227 RESID 247 (F): C 176.500 176.500 175.245 1.255 RESID 247 (F): CA 56.300 56.300 56.945 -0.645 RESID 247 (F): CB 41.730 41.730 41.664 0.066 RESID 247 (F): H 8.770 8.770 8.716 0.054 RESID 248 (V): N 110.667 110.667 116.850 -6.183 RESID 248 (V): HA 5.370 5.370 4.980 0.390 RESID 248 (V): C 175.200 175.200 174.199 1.001 RESID 248 (V): CA 58.000 58.000 59.197 -1.197 RESID 248 (V): CB 35.765 35.765 35.059 0.706 RESID 248 (V): H 8.717 8.717 9.062 -0.345 RESID 249 (S): N 112.426 112.426 115.015 -2.589 RESID 249 (S): HA 4.740 4.740 4.892 -0.152 RESID 249 (S): C 172.500 172.500 172.867 -0.367 RESID 249 (S): CA 56.500 56.500 56.837 -0.337 RESID 249 (S): CB 65.700 65.700 66.111 -0.411 RESID 249 (S): H 8.447 8.447 8.858 -0.411 RESID 250 (F): N 119.556 119.556 119.215 0.341 RESID 250 (F): HA 5.740 5.740 5.674 0.066 RESID 250 (F): C 175.400 175.400 176.140 -0.740 RESID 250 (F): CA 57.100 57.100 56.465 0.635 RESID 250 (F): CB 43.600 43.600 43.337 0.263 RESID 250 (F): H 8.497 8.497 8.242 0.255 RESID 251 (S): N 113.070 113.070 115.018 -1.948 RESID 251 (S): HA 4.790 4.790 4.961 -0.171 RESID 251 (S): C 173.300 173.300 173.662 -0.362 RESID 251 (S): CA 57.900 57.900 57.755 0.145 RESID 251 (S): CB 66.300 66.300 66.482 -0.182 RESID 251 (S): H 8.840 8.840 9.265 -0.425 RESID 252 (E): N 112.900 112.900 118.133 -5.233 RESID 252 (E): HA 3.800 3.800 3.961 -0.161 RESID 252 (E): C 175.100 175.100 175.097 0.003 RESID 252 (E): CA 57.900 57.900 57.721 0.179 RESID 252 (E): CB 27.500 27.500 27.423 0.077 RESID 252 (E): H 8.844 8.844 8.922 -0.078 RESID 253 (V): N 121.850 121.850 118.962 2.888 RESID 253 (V): HA 3.430 3.430 4.201 -0.771 RESID 253 (V): C 177.600 177.600 175.533 2.067 RESID 253 (V): CA 65.300 65.300 62.137 3.163 RESID 253 (V): CB 31.700 31.700 32.639 -0.939 RESID 253 (V): H 9.496 9.496 8.272 1.224 RESID 254 (Q): N 124.200 124.200 126.446 -2.246 RESID 254 (Q): HA 4.500 4.500 4.378 0.122 RESID 254 (Q): C 178.100 178.100 176.855 1.245 RESID 254 (Q): CA 54.800 54.800 55.668 -0.868 RESID 254 (Q): CB 28.900 28.900 29.753 -0.853 RESID 254 (Q): H 8.332 8.332 8.931 -0.599 RESID 255 (G): N 116.625 116.625 112.681 3.944 RESID 255 (G): C 175.200 175.200 175.052 0.148 RESID 255 (G): CA 46.500 46.500 46.495 0.006 RESID 255 (G): H 9.548 9.548 8.876 0.672 RESID 256 (M): N 127.475 127.475 124.405 3.070 RESID 256 (M): HA 4.440 4.440 4.512 -0.072 RESID 256 (M): C 176.500 176.500 177.129 -0.629 RESID 256 (M): CA 54.500 54.500 54.077 0.423 RESID 256 (M): CB 34.200 34.200 30.988 3.212 RESID 256 (M): H 6.530 6.530 8.230 -1.700 RESID 257 (I): N 114.067 114.067 117.976 -3.909 RESID 257 (I): HA 3.670 3.670 3.938 -0.268 RESID 257 (I): C 178.100 178.100 177.025 1.075 RESID 257 (I): CA 63.700 63.700 63.332 0.368 RESID 257 (I): CB 37.200 37.200 37.569 -0.369 RESID 257 (I): H 7.603 7.603 8.682 -1.079 RESID 258 (Q): N 121.541 121.541 120.201 1.340 RESID 258 (Q): HA 3.640 3.640 4.038 -0.398 RESID 258 (Q): C 177.800 177.800 177.383 0.417 RESID 258 (Q): CA 59.600 59.600 58.565 1.035 RESID 258 (Q): CB 24.312 24.312 28.366 -4.054 RESID 258 (Q): H 8.412 8.412 7.865 0.547 RESID 259 (L): N 113.497 113.497 116.934 -3.437 RESID 259 (L): HA 3.950 3.950 3.678 0.272 RESID 259 (L): C 178.100 178.100 178.833 -0.733 RESID 259 (L): CA 56.200 56.200 56.793 -0.593 RESID 259 (L): CB 41.859 41.859 41.255 0.604 RESID 259 (L): H 7.100 7.100 7.424 -0.324 RESID 260 (N): N 115.282 115.282 117.567 -2.285 RESID 260 (N): HA 4.620 4.620 4.774 -0.154 RESID 260 (N): C 177.200 177.200 177.149 0.051 RESID 260 (N): CA 54.300 54.300 55.252 -0.952 RESID 260 (N): CB 37.659 37.659 38.522 -0.862 RESID 260 (N): H 7.084 7.084 7.740 -0.656 RESID 261 (G): N 110.497 110.497 104.821 5.676 RESID 261 (G): C 174.900 174.900 174.114 0.786 RESID 261 (G): CA 45.900 45.900 44.384 1.516 RESID 261 (G): H 8.588 8.588 7.900 0.688 RESID 262 (C): N 116.756 116.756 119.701 -2.945 RESID 262 (C): HA 4.570 4.570 4.533 0.037 RESID 262 (C): C 175.100 175.100 174.855 0.245 RESID 262 (C): CA 58.000 58.000 59.116 -1.116 RESID 262 (C): CB 29.030 29.030 29.616 -0.586 RESID 262 (C): H 7.403 7.403 7.681 -0.278 RESID 263 (Q): N 122.456 122.456 123.862 -1.406 RESID 263 (Q): HA 4.450 4.450 4.461 -0.011 RESID 263 (Q): CA 54.900 54.900 54.577 0.323 RESID 263 (Q): CB 27.300 27.300 28.200 -0.900 RESID 263 (Q): H 8.670 8.670 8.534 0.136 RESID 264 (P): HA 4.540 4.540 4.683 -0.143 RESID 264 (P): C 176.000 176.000 176.070 -0.070 RESID 264 (P): CA 63.800 63.800 62.927 0.873 RESID 264 (P): CB 32.200 32.200 32.465 -0.265 RESID 265 (M): N 121.911 121.911 119.521 2.390 RESID 265 (M): HA 4.960 4.960 5.194 -0.234 RESID 265 (M): C 173.600 173.600 174.807 -1.207 RESID 265 (M): CA 53.900 53.900 54.190 -0.290 RESID 265 (M): CB 36.100 36.100 36.810 -0.711 RESID 265 (M): H 9.112 9.112 9.061 0.051 RESID 266 (E): N 125.641 125.641 121.733 3.908 RESID 266 (E): HA 3.850 3.850 4.026 -0.176 RESID 266 (E): C 177.800 177.800 176.032 1.768 RESID 266 (E): CA 55.800 55.800 55.986 -0.186 RESID 266 (E): CB 30.594 30.594 30.177 0.416 RESID 266 (E): H 8.368 8.368 8.549 -0.181 RESID 267 (I): N 117.256 117.256 119.209 -1.953 RESID 267 (I): HA 5.440 5.440 4.764 0.676 RESID 267 (I): C 177.000 177.000 174.000 3.000 RESID 267 (I): CA 59.400 59.400 58.534 0.866 RESID 267 (I): CB 41.577 41.577 41.917 -0.340 RESID 267 (I): H 7.952 7.952 8.468 -0.516 RESID 268 (K): N 121.375 121.375 122.159 -0.784 RESID 268 (K): HA 4.670 4.670 4.719 -0.049 RESID 268 (K): C 175.600 175.600 175.317 0.283 RESID 268 (K): CA 55.800 55.800 54.633 1.167 RESID 268 (K): CB 34.000 34.000 34.098 -0.098 RESID 268 (K): H 7.924 7.924 8.620 -0.696 RESID 269 (V): N 126.326 126.326 122.970 3.356 RESID 269 (V): HA 3.940 3.940 4.432 -0.492 RESID 269 (V): C 175.800 175.800 175.935 -0.135 RESID 269 (V): CA 65.500 65.500 62.752 2.748 RESID 269 (V): CB 31.800 31.800 30.802 0.998 RESID 269 (V): H 8.903 8.903 8.883 0.020 RESID 270 (L): N 129.100 129.100 128.435 0.665 RESID 270 (L): HA 4.570 4.570 4.345 0.225 RESID 270 (L): C 176.300 176.300 177.605 -1.305 RESID 270 (L): CA 54.800 54.800 56.023 -1.223 RESID 270 (L): CB 43.300 43.300 42.276 1.024 RESID 270 (L): H 8.094 8.094 8.680 -0.586 RESID 271 (G): N 109.811 109.811 103.578 6.233 RESID 271 (G): CA 45.000 45.000 44.237 0.763 RESID 271 (G): H 8.155 8.155 7.955 0.200 RESID 272 (P): HA 4.010 4.010 4.132 -0.122 RESID 272 (P): CA 64.200 64.200 64.516 -0.316 RESID 272 (P): CB 31.512 31.512 31.655 -0.143 RESID 273 (Y): N 110.250 110.250 113.654 -3.404 RESID 273 (Y): HA 5.070 5.070 5.011 0.059 RESID 273 (Y): C 175.700 175.700 174.719 0.981 RESID 273 (Y): CA 56.500 56.500 55.252 1.248 RESID 273 (Y): CB 39.900 39.900 39.139 0.761 RESID 273 (Y): H 8.286 8.286 8.022 0.264 RESID 274 (T): N 109.652 109.652 118.463 -8.811 RESID 274 (T): HA 5.990 5.990 5.426 0.564 RESID 274 (T): C 175.400 175.400 173.317 2.083 RESID 274 (T): CA 59.500 59.500 61.534 -2.034 RESID 274 (T): CB 73.400 73.400 70.894 2.506 RESID 274 (T): H 7.322 7.322 7.290 0.032 RESID 275 (F): N 117.511 117.511 126.177 -8.666 RESID 275 (F): HA 5.230 5.230 5.902 -0.672 RESID 275 (F): C 171.600 171.600 172.628 -1.028 RESID 275 (F): CA 56.600 56.600 54.645 1.955 RESID 275 (F): CB 41.400 41.400 43.239 -1.839 RESID 275 (F): H 8.450 8.450 9.552 -1.102 RESID 276 (S): N 116.875 116.875 114.192 2.683 RESID 276 (S): HA 5.750 5.750 5.574 0.176 RESID 276 (S): C 175.000 175.000 172.991 2.009 RESID 276 (S): CA 56.400 56.400 55.997 0.403 RESID 276 (S): CB 66.700 66.700 66.506 0.194 RESID 276 (S): H 10.234 10.234 8.963 1.271 RESID 277 (I): N 112.382 112.382 114.207 -1.825 RESID 277 (I): HA 4.880 4.880 4.670 0.210 RESID 277 (I): C 174.700 174.700 176.856 -2.156 RESID 277 (I): CA 59.900 59.900 58.691 1.209 RESID 277 (I): CB 39.400 39.400 40.496 -1.097 RESID 277 (I): H 8.372 8.372 8.657 -0.285 RESID 278 (C): N 117.170 117.170 119.916 -2.746 RESID 278 (C): HA 4.870 4.870 4.047 0.823 RESID 278 (C): C 172.700 172.700 174.402 -1.702 RESID 278 (C): CA 56.100 56.100 61.647 -5.546 RESID 278 (C): CB 30.859 30.859 27.180 3.679 RESID 278 (C): H 6.890 6.890 8.929 -2.039 RESID 279 (D): N 117.241 117.241 118.360 -1.119 RESID 279 (D): HA 4.680 4.680 4.789 -0.109 RESID 279 (D): C 177.200 177.200 176.742 0.458 RESID 279 (D): CA 55.700 55.700 53.416 2.284 RESID 279 (D): CB 40.000 40.000 44.710 -4.710 RESID 279 (D): H 8.387 8.387 7.647 0.740 RESID 280 (T): N 121.511 121.511 117.023 4.488 RESID 280 (T): HA 3.270 3.270 3.263 0.007 RESID 280 (T): C 176.400 176.400 175.902 0.498 RESID 280 (T): CA 60.300 60.300 65.393 -5.093 RESID 280 (T): CB 68.600 68.600 68.515 0.085 RESID 280 (T): H 8.845 8.845 8.561 0.284 RESID 281 (S): N 118.311 118.311 117.267 1.044 RESID 281 (S): HA 4.290 4.290 4.177 0.113 RESID 281 (S): C 174.300 174.300 175.024 -0.724 RESID 281 (S): CA 62.900 62.900 60.677 2.223 RESID 281 (S): CB 63.000 63.000 62.475 0.525 RESID 281 (S): H 8.302 8.302 8.248 0.054 RESID 282 (N): N 116.341 116.341 117.771 -1.430 RESID 282 (N): HA 5.020 5.020 4.646 0.374 RESID 282 (N): C 175.700 175.700 175.637 0.063 RESID 282 (N): CA 52.300 52.300 54.614 -2.314 RESID 282 (N): CB 39.100 39.100 38.946 0.154 RESID 282 (N): H 8.177 8.177 7.877 0.300 RESID 283 (F): N 121.126 121.126 119.281 1.845 RESID 283 (F): HA 4.760 4.760 4.611 0.149 RESID 283 (F): C 174.800 174.800 176.021 -1.221 RESID 283 (F): CA 53.000 53.000 58.675 -5.675 RESID 283 (F): CB 37.747 37.747 39.771 -2.024 RESID 283 (F): H 7.602 7.602 7.895 -0.293 RESID 284 (S): N 115.267 115.267 111.512 3.755 RESID 284 (S): HA 4.540 4.540 4.490 0.050 RESID 284 (S): C 172.200 172.200 172.430 -0.230 RESID 284 (S): CA 59.200 59.200 57.923 1.277 RESID 284 (S): CB 63.800 63.800 63.824 -0.024 RESID 284 (S): H 8.080 8.080 8.120 -0.040 RESID 285 (D): N 117.352 117.352 121.783 -4.431 RESID 285 (D): HA 4.130 4.130 4.811 -0.681 RESID 285 (D): C 176.100 176.100 175.467 0.633 RESID 285 (D): CA 55.700 55.700 53.153 2.547 RESID 285 (D): CB 40.700 40.700 42.305 -1.605 RESID 285 (D): H 7.902 7.902 8.500 -0.598 RESID 286 (Y): N 121.600 121.600 126.594 -4.994 RESID 286 (Y): HA 3.870 3.870 4.384 -0.514 RESID 286 (Y): C 175.100 175.100 174.973 0.127 RESID 286 (Y): CA 61.200 61.200 58.989 2.211 RESID 286 (Y): CB 39.900 39.900 37.145 2.755 RESID 286 (Y): H 9.200 9.200 8.761 0.439 RESID 287 (I): N 126.000 126.000 126.866 -0.866 RESID 287 (I): HA 4.040 4.040 3.744 0.296 RESID 287 (I): C 173.800 173.800 176.034 -2.234 RESID 287 (I): CA 63.100 63.100 63.505 -0.405 RESID 287 (I): CB 40.982 40.982 38.606 2.376 RESID 287 (I): H 7.180 7.180 8.377 -1.197 RESID 288 (R): N 111.075 111.075 114.354 -3.279 RESID 288 (R): HA 4.510 4.510 3.982 0.528 RESID 288 (R): C 173.800 173.800 175.005 -1.205 RESID 288 (R): CA 56.000 56.000 54.866 1.134 RESID 288 (R): CB 31.000 31.000 33.202 -2.201 RESID 288 (R): H 6.310 6.310 7.126 -0.816 RESID 289 (G): N 105.011 105.011 107.843 -2.832 RESID 289 (G): C 174.000 174.000 173.569 0.431 RESID 289 (G): CA 44.900 44.900 45.364 -0.464 RESID 289 (G): H 8.540 8.540 8.621 -0.081 RESID 290 (G): N 105.652 105.652 108.735 -3.083 RESID 290 (G): C 173.400 173.400 173.048 0.352 RESID 290 (G): CA 44.600 44.600 44.696 -0.096 RESID 290 (G): H 8.172 8.172 8.005 0.167 RESID 291 (I): N 126.175 126.175 124.167 2.008 RESID 291 (I): HA 4.930 4.930 4.901 0.029 RESID 291 (I): C 175.400 175.400 174.363 1.037 RESID 291 (I): CA 60.500 60.500 60.372 0.128 RESID 291 (I): CB 40.912 40.912 41.389 -0.477 RESID 291 (I): H 9.396 9.396 9.227 0.169 RESID 292 (V): N 127.800 127.800 128.393 -0.593 RESID 292 (V): HA 4.960 4.960 4.721 0.239 RESID 292 (V): C 173.100 173.100 173.883 -0.783 RESID 292 (V): CA 57.800 57.800 59.688 -1.888 RESID 292 (V): CB 34.350 34.350 34.966 -0.616 RESID 292 (V): H 9.432 9.432 9.323 0.109 RESID 293 (S): N 120.970 120.970 124.942 -3.972 RESID 293 (S): HA 5.380 5.380 5.651 -0.271 RESID 293 (S): C 173.300 173.300 172.279 1.021 RESID 293 (S): CA 56.700 56.700 56.923 -0.223 RESID 293 (S): CB 66.000 66.000 66.611 -0.611 RESID 293 (S): H 8.620 8.620 9.206 -0.586 RESID 294 (Q): N 122.400 122.400 125.267 -2.867 RESID 294 (Q): HA 4.250 4.250 4.470 -0.220 RESID 294 (Q): C 175.600 175.600 174.638 0.962 RESID 294 (Q): CA 56.200 56.200 55.038 1.162 RESID 294 (Q): CB 30.700 30.700 30.337 0.363 RESID 294 (Q): H 8.400 8.400 9.144 -0.744 RESID 295 (V): N 124.450 124.450 125.492 -1.042 RESID 295 (V): HA 4.110 4.110 4.229 -0.119 RESID 295 (V): C 175.500 175.500 174.894 0.606 RESID 295 (V): CA 61.400 61.400 60.664 0.736 RESID 295 (V): CB 33.600 33.600 34.065 -0.465 RESID 295 (V): H 8.584 8.584 8.738 -0.154 RESID 296 (K): N 126.326 126.326 128.850 -2.524 RESID 296 (K): HA 4.350 4.350 4.179 0.171 RESID 296 (K): C 175.800 175.800 175.526 0.274 RESID 296 (K): CA 55.700 55.700 56.171 -0.471 RESID 296 (K): CB 32.300 32.300 30.597 1.703 RESID 296 (K): H 8.504 8.504 8.509 -0.005 RESID 297 (V): N 123.000 123.000 127.320 -4.320 RESID 297 (V): HA 4.280 4.280 4.076 0.204 RESID 297 (V): CA 59.500 59.500 59.894 -0.394 RESID 297 (V): CB 32.600 32.600 32.621 -0.021 RESID 297 (V): H 8.033 8.033 8.225 -0.192 RESID 298 (P): HA 4.310 4.310 4.398 -0.088 RESID 298 (P): C 176.600 176.600 176.512 0.088 RESID 298 (P): CA 63.100 63.100 64.218 -1.118 RESID 298 (P): CB 32.100 32.100 31.927 0.173 RESID 299 (K): N 121.600 121.600 120.440 1.160 RESID 299 (K): HA 4.300 4.300 4.401 -0.101 RESID 299 (K): CA 56.300 56.300 54.935 1.365 RESID 299 (K): CB 32.167 32.167 33.383 -1.216 RESID 299 (K): H 8.270 8.270 7.821 0.449 RESID 300 (K): N 121.600 121.600 120.646 0.954 RESID 300 (K): HA 4.300 4.300 4.596 -0.296 RESID 300 (K): C 176.300 176.300 176.675 -0.375 RESID 300 (K): CA 56.200 56.200 54.494 1.706 RESID 300 (K): CB 33.200 33.200 34.815 -1.615 RESID 300 (K): H 8.270 8.270 8.511 -0.241 RESID 301 (I): N 122.500 122.500 119.616 2.884 RESID 301 (I): HA 4.930 4.930 3.957 0.973 RESID 301 (I): CA 60.900 60.900 61.948 -1.048 RESID 301 (I): CB 41.035 41.035 38.108 2.927 RESID 301 (I): H 8.140 8.140 8.173 -0.033 RESID 302 (S): N 114.296 114.296 120.768 -6.472 RESID 302 (S): HA 4.408 4.408 4.561 -0.153 RESID 302 (S): C 173.000 173.000 172.942 0.058 RESID 302 (S): CA 58.200 58.200 57.457 0.743 RESID 302 (S): CB 63.887 63.887 65.303 -1.416 RESID 302 (S): H 8.269 8.269 7.955 0.314 RESID 303 (F): N 123.025 123.025 121.264 1.761 RESID 303 (F): HA 4.656 4.656 4.684 -0.028 RESID 303 (F): CA 52.700 52.700 57.332 -4.632 RESID 303 (F): CB 39.427 39.427 40.902 -1.475 RESID 303 (F): H 7.998 7.998 8.405 -0.407 RESID 304 (K): HA 4.290 4.290 4.510 -0.220 RESID 304 (K): C 176.000 176.000 175.979 0.021 RESID 304 (K): CA 56.200 56.200 56.556 -0.356 RESID 304 (K): CB 33.300 33.300 32.818 0.482 RESID 305 (S): N 117.130 117.130 116.858 0.272 RESID 305 (S): HA 4.410 4.410 4.814 -0.404 RESID 305 (S): C 173.900 173.900 173.564 0.336 RESID 305 (S): CA 58.100 58.100 57.492 0.608 RESID 305 (S): CB 63.900 63.900 64.524 -0.624 RESID 305 (S): H 8.168 8.168 8.088 0.080 RESID 306 (L): N 125.211 125.211 121.066 4.145 RESID 306 (L): HA 4.600 4.600 4.704 -0.104 RESID 306 (L): CA 53.200 53.200 53.054 0.145 RESID 306 (L): CB 41.873 41.873 40.940 0.933 RESID 306 (L): H 8.214 8.214 8.300 -0.086 RESID 307 (P): HA 4.380 4.380 4.258 0.122 RESID 307 (P): C 176.700 176.700 176.421 0.279 RESID 307 (P): CA 63.200 63.200 64.174 -0.974 RESID 307 (P): CB 32.000 32.000 31.826 0.174 RESID 308 (A): N 123.975 123.975 119.756 4.219 RESID 308 (A): HA 4.260 4.260 4.507 -0.247 RESID 308 (A): C 177.900 177.900 176.478 1.422 RESID 308 (A): CA 52.800 52.800 51.408 1.392 RESID 308 (A): CB 19.200 19.200 20.602 -1.403 RESID 308 (A): H 8.318 8.318 7.640 0.678 RESID 309 (S): N 114.167 114.167 115.936 -1.769 RESID 309 (S): HA 4.380 4.380 4.535 -0.155 RESID 309 (S): C 174.300 174.300 174.070 0.230 RESID 309 (S): CA 58.200 58.200 58.192 0.008 RESID 309 (S): CB 63.800 63.800 63.875 -0.075 RESID 309 (S): H 8.150 8.150 8.366 -0.216 RESID 310 (L): N 123.985 123.985 122.622 1.363 RESID 310 (L): HA 4.400 4.400 4.544 -0.144 RESID 310 (L): C 176.900 176.900 176.178 0.722 RESID 310 (L): CA 55.300 55.300 54.410 0.890 RESID 310 (L): CB 42.312 42.312 42.571 -0.259 RESID 310 (L): H 8.185 8.185 8.230 -0.045 RESID 311 (V): N 120.941 120.941 123.113 -2.172 RESID 311 (V): HA 4.130 4.130 4.322 -0.192 RESID 311 (V): C 175.100 175.100 175.794 -0.694 RESID 311 (V): CA 62.200 62.200 61.946 0.255 RESID 311 (V): CB 32.900 32.900 33.282 -0.383 RESID 311 (V): H 7.989 7.989 8.343 -0.354 N HA C CA CB H RESID 203 (G): 4.468 ----- -1.895 -1.369 ----- -0.538 RESID 204 (E): 0.194 0.275 -1.602 -2.573 1.729 -0.058 RESID 205 (E): 3.700 0.200 -0.710 -1.059 0.338 0.867 RESID 206 (M): 3.373 0.024 1.136 1.098 -1.320 0.927 RESID 207 (V): 0.594 -0.038 0.017 0.814 0.913 -0.328 RESID 208 (L): -3.306 0.097 -0.292 -0.173 3.264 -0.668 RESID 209 (T): 0.390 -0.026 -1.498 -1.527 -0.071 -0.612 RESID 210 (D): -0.597 0.157 0.190 -1.855 0.851 -0.192 RESID 211 (S): 0.146 -0.355 1.549 1.060 0.035 0.090 RESID 212 (N): -3.188 -0.112 -0.651 1.118 0.418 0.036 RESID 213 (G): -5.547 ----- -0.194 -0.550 ----- -0.210 RESID 214 (E): 0.170 0.036 1.073 -0.005 1.294 -0.070 RESID 215 (Q): -1.941 -0.111 ----- 0.857 0.466 0.741 RESID 216 (P): ----- -0.051 0.185 0.200 0.612 ----- RESID 217 (L): -2.909 -0.094 0.222 0.959 -0.091 -1.347 RESID 218 (S): -6.341 0.921 -0.142 -0.103 2.564 -0.436 RESID 219 (A): -5.490 0.010 -0.369 0.507 0.812 0.021 RESID 220 (M): -2.579 0.585 0.163 0.647 0.825 -0.044 RESID 221 (V): -0.668 0.009 -0.111 0.894 1.727 -0.710 RESID 222 (S): -3.920 0.279 -0.575 -2.306 1.001 0.400 RESID 223 (M): 3.248 -0.181 -0.181 0.192 -3.760 -0.107 RESID 224 (V): -1.453 0.031 -0.338 1.635 -0.336 -1.685 RESID 225 (T): -3.434 -0.175 -1.140 -0.541 0.905 -0.448 RESID 226 (K): -4.397 -0.003 -0.911 -1.073 0.897 -0.450 RESID 227 (D): 2.012 -0.335 -1.477 -0.012 -1.546 -0.150 RESID 228 (N): -3.863 0.220 ----- -2.836 0.358 0.442 RESID 229 (P): ----- -0.297 -1.011 0.751 2.750 ----- RESID 230 (G): -3.221 ----- 0.288 1.734 ----- 0.432 RESID 231 (V): -3.771 -1.236 1.793 3.080 -1.704 -0.988 RESID 232 (V): 6.188 -0.869 0.523 1.653 -3.841 -0.362 RESID 233 (T): -0.295 -0.367 0.644 -0.950 0.040 -0.244 RESID 234 (C): 1.264 0.122 -0.280 0.720 0.029 -0.115 RESID 235 (L): -1.563 -0.080 -0.450 -0.013 -0.225 -0.443 RESID 236 (D): -3.616 0.344 -2.181 -1.720 -0.600 -0.350 RESID 237 (E): -4.798 -0.528 -1.746 -0.381 -1.047 -1.048 RESID 238 (A): -1.959 0.101 -0.455 0.634 2.404 0.154 RESID 239 (R): -4.132 -0.138 1.053 -0.023 1.683 0.354 RESID 240 (H): 0.460 0.089 -0.090 0.538 0.484 -1.081 RESID 241 (G): -0.161 ----- 0.719 0.819 ----- 1.092 RESID 242 (F): 2.876 0.043 -0.190 -2.283 -0.781 2.468 RESID 243 (E): -1.422 -0.009 -0.094 0.844 0.499 0.369 RESID 244 (T): 4.033 -0.172 -0.770 1.189 1.100 0.324 RESID 245 (G): 0.090 ----- 0.641 -0.290 ----- -0.333 RESID 246 (D): 0.592 -0.168 -0.576 0.584 -1.677 -0.129 RESID 247 (F): 0.186 -0.227 1.255 -0.645 0.066 0.054 RESID 248 (V): -6.183 0.390 1.001 -1.197 0.706 -0.345 RESID 249 (S): -2.589 -0.152 -0.367 -0.337 -0.411 -0.411 RESID 250 (F): 0.341 0.066 -0.740 0.635 0.263 0.255 RESID 251 (S): -1.948 -0.171 -0.362 0.145 -0.182 -0.425 RESID 252 (E): -5.233 -0.161 0.003 0.179 0.077 -0.078 RESID 253 (V): 2.888 -0.771 2.067 3.163 -0.939 1.224 RESID 254 (Q): -2.246 0.122 1.245 -0.868 -0.853 -0.599 RESID 255 (G): 3.944 ----- 0.148 0.006 ----- 0.672 RESID 256 (M): 3.070 -0.072 -0.629 0.423 3.212 -1.700 RESID 257 (I): -3.909 -0.268 1.075 0.368 -0.369 -1.079 RESID 258 (Q): 1.340 -0.398 0.417 1.035 -4.054 0.547 RESID 259 (L): -3.437 0.272 -0.733 -0.593 0.604 -0.324 RESID 260 (N): -2.285 -0.154 0.051 -0.952 -0.862 -0.656 RESID 261 (G): 5.676 ----- 0.786 1.516 ----- 0.688 RESID 262 (C): -2.945 0.037 0.245 -1.116 -0.586 -0.278 RESID 263 (Q): -1.406 -0.011 ----- 0.323 -0.900 0.136 RESID 264 (P): ----- -0.143 -0.070 0.873 -0.265 ----- RESID 265 (M): 2.390 -0.234 -1.207 -0.290 -0.711 0.051 RESID 266 (E): 3.908 -0.176 1.768 -0.186 0.416 -0.181 RESID 267 (I): -1.953 0.676 3.000 0.866 -0.340 -0.516 RESID 268 (K): -0.784 -0.049 0.283 1.167 -0.098 -0.696 RESID 269 (V): 3.356 -0.492 -0.135 2.748 0.998 0.020 RESID 270 (L): 0.665 0.225 -1.305 -1.223 1.024 -0.586 RESID 271 (G): 6.233 ----- ----- 0.763 ----- 0.200 RESID 272 (P): ----- -0.122 ----- -0.316 -0.143 ----- RESID 273 (Y): -3.404 0.059 0.981 1.248 0.761 0.264 RESID 274 (T): -8.811 0.564 2.083 -2.034 2.506 0.032 RESID 275 (F): -8.666 -0.672 -1.028 1.955 -1.839 -1.102 RESID 276 (S): 2.683 0.176 2.009 0.403 0.194 1.271 RESID 277 (I): -1.825 0.210 -2.156 1.209 -1.097 -0.285 RESID 278 (C): -2.746 0.823 -1.702 -5.546 3.679 -2.039 RESID 279 (D): -1.119 -0.109 0.458 2.284 -4.710 0.740 RESID 280 (T): 4.488 0.007 0.498 -5.093 0.085 0.284 RESID 281 (S): 1.044 0.113 -0.724 2.223 0.525 0.054 RESID 282 (N): -1.430 0.374 0.063 -2.314 0.154 0.300 RESID 283 (F): 1.845 0.149 -1.221 -5.675 -2.024 -0.293 RESID 284 (S): 3.755 0.050 -0.230 1.277 -0.024 -0.040 RESID 285 (D): -4.431 -0.681 0.633 2.547 -1.605 -0.598 RESID 286 (Y): -4.994 -0.514 0.127 2.211 2.755 0.439 RESID 287 (I): -0.866 0.296 -2.234 -0.405 2.376 -1.197 RESID 288 (R): -3.279 0.528 -1.205 1.134 -2.201 -0.816 RESID 289 (G): -2.832 ----- 0.431 -0.464 ----- -0.081 RESID 290 (G): -3.083 ----- 0.352 -0.096 ----- 0.167 RESID 291 (I): 2.008 0.029 1.037 0.128 -0.477 0.169 RESID 292 (V): -0.593 0.239 -0.783 -1.888 -0.616 0.109 RESID 293 (S): -3.972 -0.271 1.021 -0.223 -0.611 -0.586 RESID 294 (Q): -2.867 -0.220 0.962 1.162 0.363 -0.744 RESID 295 (V): -1.042 -0.119 0.606 0.736 -0.465 -0.154 RESID 296 (K): -2.524 0.171 0.274 -0.471 1.703 -0.005 RESID 297 (V): -4.320 0.204 ----- -0.394 -0.021 -0.192 RESID 298 (P): ----- -0.088 0.088 -1.118 0.173 ----- RESID 299 (K): 1.160 -0.101 ----- 1.365 -1.216 0.449 RESID 300 (K): 0.954 -0.296 -0.375 1.706 -1.615 -0.241 RESID 301 (I): 2.884 0.973 ----- -1.048 2.927 -0.033 RESID 302 (S): -6.472 -0.153 0.058 0.743 -1.416 0.314 RESID 303 (F): 1.761 -0.028 ----- -4.632 -1.475 -0.407 RESID 304 (K): ----- -0.220 0.021 -0.356 0.482 ----- RESID 305 (S): 0.272 -0.404 0.336 0.608 -0.624 0.080 RESID 306 (L): 4.145 -0.104 ----- 0.145 0.933 -0.086 RESID 307 (P): ----- 0.122 0.279 -0.974 0.174 ----- RESID 308 (A): 4.219 -0.247 1.422 1.392 -1.403 0.678 RESID 309 (S): -1.769 -0.155 0.230 0.008 -0.075 -0.216 RESID 310 (L): 1.363 -0.144 0.722 0.890 -0.259 -0.045 RESID 311 (V): -2.172 -0.192 -0.694 0.255 -0.383 -0.354 DATA CS_STAT_INFO N RMS: 3.337 ppm Count: 103 Average Difference: 0.829 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 120 Average Difference: -0.009 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 100 Average Difference: 0.012 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.595 ppm Count: 110 Average Difference: 0.023 +/- 1.602 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 100 Average Difference: -0.034 +/- 1.496 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 103 Average Difference: 0.122 +/- 0.643 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 117.969 2.330 RESID 202 (F): HA 4.610 4.610 4.063 0.547 RESID 202 (F): C 176.200 176.200 177.724 -1.524 RESID 202 (F): CA 57.800 57.800 60.261 -2.461 RESID 202 (F): CB 39.500 39.500 37.674 1.826 RESID 202 (F): H 8.290 8.290 8.666 -0.376 RESID 203 (G): N 110.325 110.325 107.475 2.850 RESID 203 (G): C 174.300 174.300 174.162 0.138 RESID 203 (G): CA 45.400 45.400 45.141 0.260 RESID 203 (G): H 8.264 8.264 8.904 -0.640 RESID 204 (E): N 120.500 120.500 121.457 -0.957 RESID 204 (E): HA 4.280 4.280 4.036 0.244 RESID 204 (E): C 176.500 176.500 178.280 -1.780 RESID 204 (E): CA 56.600 56.600 58.926 -2.326 RESID 204 (E): CB 30.500 30.500 29.718 0.782 RESID 204 (E): H 8.390 8.390 8.828 -0.438 RESID 205 (E): N 121.326 121.326 117.634 3.692 RESID 205 (E): HA 4.230 4.230 4.140 0.090 RESID 205 (E): C 176.300 176.300 176.309 -0.009 RESID 205 (E): CA 56.700 56.700 57.589 -0.889 RESID 205 (E): CB 30.200 30.200 30.252 -0.052 RESID 205 (E): H 8.510 8.510 8.410 0.100 RESID 206 (M): N 121.575 121.575 118.558 3.017 RESID 206 (M): HA 4.430 4.430 4.581 -0.151 RESID 206 (M): C 175.700 175.700 174.824 0.876 RESID 206 (M): CA 55.600 55.600 53.943 1.657 RESID 206 (M): CB 33.000 33.000 33.322 -0.322 RESID 206 (M): H 8.280 8.280 7.993 0.287 RESID 207 (V): N 122.300 122.300 123.938 -1.638 RESID 207 (V): HA 4.090 4.090 4.391 -0.301 RESID 207 (V): C 175.900 175.900 176.409 -0.509 RESID 207 (V): CA 62.300 62.300 60.996 1.304 RESID 207 (V): CB 32.800 32.800 31.230 1.570 RESID 207 (V): H 8.130 8.130 8.609 -0.479 RESID 208 (L): N 126.441 126.441 130.760 -4.319 RESID 208 (L): HA 4.450 4.450 4.464 -0.014 RESID 208 (L): C 177.300 177.300 177.128 0.172 RESID 208 (L): CA 55.000 55.000 54.764 0.236 RESID 208 (L): CB 42.400 42.400 39.857 2.543 RESID 208 (L): H 8.362 8.362 8.680 -0.318 RESID 209 (T): N 114.752 114.752 117.135 -2.383 RESID 209 (T): HA 4.350 4.350 4.551 -0.201 RESID 209 (T): C 174.200 174.200 174.333 -0.133 RESID 209 (T): CA 61.600 61.600 62.248 -0.648 RESID 209 (T): CB 69.925 69.925 68.805 1.120 RESID 209 (T): H 8.087 8.087 8.093 -0.006 RESID 210 (D): N 122.500 122.500 121.066 1.434 RESID 210 (D): HA 4.640 4.640 4.460 0.180 RESID 210 (D): C 176.500 176.500 176.659 -0.159 RESID 210 (D): CA 54.300 54.300 55.543 -1.243 RESID 210 (D): CB 41.400 41.400 40.488 0.912 RESID 210 (D): H 8.324 8.324 8.220 0.104 RESID 211 (S): N 116.300 116.300 116.389 -0.089 RESID 211 (S): HA 4.430 4.430 4.603 -0.173 RESID 211 (S): C 174.700 174.700 173.567 1.133 RESID 211 (S): CA 58.600 58.600 58.346 0.254 RESID 211 (S): CB 63.700 63.700 62.478 1.222 RESID 211 (S): H 8.295 8.295 8.352 -0.057 RESID 212 (N): N 120.626 120.626 123.253 -2.627 RESID 212 (N): HA 4.730 4.730 4.779 -0.049 RESID 212 (N): C 175.800 175.800 175.697 0.103 RESID 212 (N): CA 53.600 53.600 52.252 1.348 RESID 212 (N): CB 39.000 39.000 39.081 -0.082 RESID 212 (N): H 8.500 8.500 7.961 0.539 RESID 213 (G): N 108.767 108.767 112.939 -4.172 RESID 213 (G): C 174.100 174.100 174.390 -0.290 RESID 213 (G): CA 45.400 45.400 45.651 -0.251 RESID 213 (G): H 8.278 8.278 8.431 -0.153 RESID 214 (E): N 120.375 120.375 119.093 1.282 RESID 214 (E): HA 4.270 4.270 4.174 0.096 RESID 214 (E): C 176.300 176.300 176.872 -0.572 RESID 214 (E): CA 56.400 56.400 56.771 -0.371 RESID 214 (E): CB 30.500 30.500 30.148 0.352 RESID 214 (E): H 8.207 8.207 8.161 0.046 RESID 215 (Q): N 122.350 122.350 124.471 -2.121 RESID 215 (Q): HA 4.590 4.590 4.342 0.248 RESID 215 (Q): CA 53.600 53.600 55.046 -1.446 RESID 215 (Q): CB 28.870 28.870 28.557 0.313 RESID 215 (Q): H 8.410 8.410 8.474 -0.064 RESID 216 (P): HA 4.430 4.430 4.253 0.177 RESID 216 (P): C 176.700 176.700 176.385 0.315 RESID 216 (P): CA 62.800 62.800 62.909 -0.109 RESID 216 (P): CB 32.700 32.700 32.196 0.504 RESID 217 (L): N 124.300 124.300 124.859 -0.559 RESID 217 (L): HA 4.500 4.500 4.296 0.204 RESID 217 (L): C 176.200 176.200 176.290 -0.090 RESID 217 (L): CA 55.300 55.300 56.087 -0.787 RESID 217 (L): CB 42.980 42.980 42.358 0.623 RESID 217 (L): H 8.570 8.570 9.457 -0.887 RESID 218 (S): N 115.300 115.300 118.606 -3.306 RESID 218 (S): HA 5.790 5.790 5.461 0.329 RESID 218 (S): C 172.900 172.900 172.286 0.614 RESID 218 (S): CA 57.200 57.200 56.936 0.264 RESID 218 (S): CB 67.300 67.300 65.767 1.533 RESID 218 (S): H 8.260 8.260 8.430 -0.170 RESID 219 (A): N 123.275 123.275 125.962 -2.687 RESID 219 (A): HA 4.780 4.780 4.777 0.003 RESID 219 (A): C 175.300 175.300 175.553 -0.253 RESID 219 (A): CA 51.200 51.200 50.587 0.613 RESID 219 (A): CB 22.900 22.900 22.041 0.859 RESID 219 (A): H 9.353 9.353 9.094 0.259 RESID 220 (M): N 118.970 118.970 120.377 -1.407 RESID 220 (M): HA 5.080 5.080 4.582 0.498 RESID 220 (M): C 176.300 176.300 176.133 0.167 RESID 220 (M): CA 54.700 54.700 56.471 -1.771 RESID 220 (M): CB 32.900 32.900 33.223 -0.323 RESID 220 (M): H 8.748 8.748 8.569 0.179 RESID 221 (V): N 124.211 124.211 124.190 0.021 RESID 221 (V): HA 3.920 3.920 3.990 -0.070 RESID 221 (V): C 175.100 175.100 175.191 -0.091 RESID 221 (V): CA 64.000 64.000 62.942 1.058 RESID 221 (V): CB 33.500 33.500 31.212 2.288 RESID 221 (V): H 8.114 8.114 8.835 -0.721 RESID 222 (S): N 119.075 119.075 122.505 -3.430 RESID 222 (S): HA 4.720 4.720 4.305 0.415 RESID 222 (S): C 173.600 173.600 174.079 -0.479 RESID 222 (S): CA 58.200 58.200 61.086 -2.886 RESID 222 (S): CB 65.700 65.700 64.054 1.646 RESID 222 (S): H 9.344 9.344 9.011 0.334 RESID 223 (M): N 119.367 119.367 113.424 5.943 RESID 223 (M): HA 4.040 4.040 4.111 -0.071 RESID 223 (M): C 173.100 173.100 173.450 -0.350 RESID 223 (M): CA 55.100 55.100 54.014 1.086 RESID 223 (M): CB 32.700 32.700 35.352 -2.652 RESID 223 (M): H 7.450 7.450 7.568 -0.118 RESID 224 (V): N 121.000 121.000 119.998 1.002 RESID 224 (V): HA 4.650 4.650 4.341 0.309 RESID 224 (V): C 175.600 175.600 175.641 -0.041 RESID 224 (V): CA 61.900 61.900 61.177 0.723 RESID 224 (V): CB 34.491 34.491 35.106 -0.615 RESID 224 (V): H 5.910 5.910 7.895 -1.985 RESID 225 (T): N 115.726 115.726 118.447 -2.721 RESID 225 (T): HA 4.250 4.250 4.490 -0.240 RESID 225 (T): C 173.600 173.600 175.257 -1.657 RESID 225 (T): CA 60.900 60.900 61.599 -0.699 RESID 225 (T): CB 70.700 70.700 69.722 0.978 RESID 225 (T): H 8.435 8.435 9.051 -0.616 RESID 226 (K): N 122.675 122.675 126.706 -4.031 RESID 226 (K): HA 4.290 4.290 4.290 -0.000 RESID 226 (K): C 174.200 174.200 175.087 -0.887 RESID 226 (K): CA 54.700 54.700 56.394 -1.694 RESID 226 (K): CB 32.100 32.100 31.015 1.085 RESID 226 (K): H 8.286 8.286 8.738 -0.452 RESID 227 (D): N 123.841 123.841 120.550 3.291 RESID 227 (D): HA 4.400 4.400 4.829 -0.429 RESID 227 (D): C 172.100 172.100 174.029 -1.929 RESID 227 (D): CA 52.800 52.800 52.178 0.622 RESID 227 (D): CB 43.400 43.400 44.555 -1.155 RESID 227 (D): H 8.387 8.387 8.260 0.127 RESID 228 (N): N 113.926 113.926 117.116 -3.190 RESID 228 (N): HA 5.290 5.290 5.140 0.150 RESID 228 (N): CA 48.600 48.600 50.940 -2.340 RESID 228 (N): CB 39.500 39.500 40.325 -0.825 RESID 228 (N): H 8.812 8.812 8.333 0.479 RESID 229 (P): HA 4.680 4.680 5.021 -0.341 RESID 229 (P): C 175.700 175.700 176.293 -0.593 RESID 229 (P): CA 63.500 63.500 62.742 0.758 RESID 229 (P): CB 35.200 35.200 32.843 2.357 RESID 230 (G): N 105.741 105.741 109.048 -3.307 RESID 230 (G): C 173.200 173.200 173.151 0.049 RESID 230 (G): CA 46.500 46.500 44.721 1.779 RESID 230 (G): H 8.480 8.480 8.396 0.084 RESID 231 (V): N 121.525 121.525 125.003 -3.478 RESID 231 (V): HA 4.220 4.220 5.486 -1.266 RESID 231 (V): C 175.800 175.800 174.167 1.633 RESID 231 (V): CA 62.500 62.500 59.274 3.226 RESID 231 (V): CB 33.400 33.400 35.522 -2.122 RESID 231 (V): H 8.178 8.178 8.790 -0.612 RESID 232 (V): N 131.550 131.550 126.284 5.266 RESID 232 (V): HA 4.510 4.510 4.941 -0.431 RESID 232 (V): C 174.500 174.500 173.978 0.522 RESID 232 (V): CA 60.600 60.600 59.425 1.175 RESID 232 (V): CB 32.477 32.477 36.225 -3.748 RESID 232 (V): H 9.260 9.260 9.660 -0.400 RESID 233 (T): N 121.082 121.082 120.991 0.091 RESID 233 (T): HA 4.920 4.920 5.510 -0.590 RESID 233 (T): C 174.900 174.900 174.529 0.371 RESID 233 (T): CA 61.400 61.400 62.011 -0.611 RESID 233 (T): CB 70.300 70.300 70.668 -0.368 RESID 233 (T): H 8.702 8.702 9.013 -0.311 RESID 234 (C): N 125.711 125.711 123.015 2.696 RESID 234 (C): HA 5.070 5.070 5.053 0.017 RESID 234 (C): C 173.700 173.700 174.742 -1.042 RESID 234 (C): CA 59.200 59.200 57.564 1.636 RESID 234 (C): CB 29.900 29.900 29.948 -0.048 RESID 234 (C): H 8.962 8.962 9.289 -0.327 RESID 235 (L): N 122.311 122.311 124.331 -2.020 RESID 235 (L): HA 4.030 4.030 4.173 -0.143 RESID 235 (L): C 177.000 177.000 177.744 -0.744 RESID 235 (L): CA 56.000 56.000 55.909 0.091 RESID 235 (L): CB 43.130 43.130 42.714 0.416 RESID 235 (L): H 8.213 8.213 8.955 -0.742 RESID 236 (D): N 122.000 122.000 126.585 -4.585 RESID 236 (D): HA 4.020 4.020 2.635 1.385 RESID 236 (D): C 175.600 175.600 177.494 -1.894 RESID 236 (D): CA 55.400 55.400 56.617 -1.217 RESID 236 (D): CB 39.300 39.300 39.639 -0.339 RESID 236 (D): H 8.410 8.410 8.811 -0.401 RESID 237 (E): N 114.911 114.911 119.999 -5.088 RESID 237 (E): HA 3.540 3.540 4.062 -0.522 RESID 237 (E): C 175.400 175.400 175.558 -0.158 RESID 237 (E): CA 57.600 57.600 58.090 -0.490 RESID 237 (E): CB 28.300 28.300 29.731 -1.431 RESID 237 (E): H 7.655 7.655 8.437 -0.782 RESID 238 (A): N 121.026 121.026 121.427 -0.401 RESID 238 (A): HA 4.380 4.380 4.513 -0.133 RESID 238 (A): C 176.100 176.100 176.347 -0.247 RESID 238 (A): CA 51.900 51.900 50.999 0.901 RESID 238 (A): CB 20.300 20.300 20.393 -0.093 RESID 238 (A): H 7.467 7.467 7.484 -0.017 RESID 239 (R): N 119.941 119.941 123.817 -3.876 RESID 239 (R): HA 4.000 4.000 4.269 -0.269 RESID 239 (R): C 177.500 177.500 176.640 0.860 RESID 239 (R): CA 55.900 55.900 55.550 0.350 RESID 239 (R): CB 29.600 29.600 30.715 -1.115 RESID 239 (R): H 8.135 8.135 8.434 -0.299 RESID 240 (H): N 120.575 120.575 119.816 0.759 RESID 240 (H): HA 4.020 4.020 3.897 0.123 RESID 240 (H): C 175.700 175.700 175.557 0.143 RESID 240 (H): CA 57.300 57.300 56.505 0.795 RESID 240 (H): CB 29.059 29.059 28.773 0.286 RESID 240 (H): H 7.086 7.086 7.947 -0.861 RESID 241 (G): N 106.882 106.882 106.826 0.056 RESID 241 (G): C 175.400 175.400 174.715 0.685 RESID 241 (G): CA 45.600 45.600 44.941 0.659 RESID 241 (G): H 8.028 8.028 7.540 0.488 RESID 242 (F): N 123.975 123.975 119.572 4.403 RESID 242 (F): HA 4.670 4.670 4.770 -0.100 RESID 242 (F): C 175.100 175.100 175.339 -0.239 RESID 242 (F): CA 54.200 54.200 55.580 -1.380 RESID 242 (F): CB 39.300 39.300 40.447 -1.147 RESID 242 (F): H 10.751 10.751 8.368 2.383 RESID 243 (E): N 119.167 119.167 120.407 -1.240 RESID 243 (E): HA 4.690 4.690 4.704 -0.014 RESID 243 (E): C 175.800 175.800 176.590 -0.790 RESID 243 (E): CA 54.400 54.400 54.115 0.285 RESID 243 (E): CB 33.100 33.100 32.237 0.862 RESID 243 (E): H 8.858 8.858 8.505 0.353 RESID 244 (T): N 120.197 120.197 116.916 3.281 RESID 244 (T): HA 3.760 3.760 4.206 -0.446 RESID 244 (T): C 175.300 175.300 175.286 0.014 RESID 244 (T): CA 65.700 65.700 64.279 1.421 RESID 244 (T): CB 69.300 69.300 68.634 0.666 RESID 244 (T): H 8.982 8.982 8.748 0.234 RESID 245 (G): N 117.026 117.026 115.690 1.336 RESID 245 (G): C 174.500 174.500 173.966 0.534 RESID 245 (G): CA 44.477 44.477 44.717 -0.240 RESID 245 (G): H 8.582 8.582 9.033 -0.451 RESID 246 (D): N 121.025 121.025 120.925 0.100 RESID 246 (D): HA 4.510 4.510 4.729 -0.219 RESID 246 (D): C 174.100 174.100 174.562 -0.462 RESID 246 (D): CA 55.300 55.300 53.528 1.772 RESID 246 (D): CB 41.300 41.300 42.700 -1.400 RESID 246 (D): H 7.966 7.966 7.878 0.088 RESID 247 (F): N 117.867 117.867 117.265 0.602 RESID 247 (F): HA 5.160 5.160 5.211 -0.051 RESID 247 (F): C 176.500 176.500 175.203 1.297 RESID 247 (F): CA 56.300 56.300 56.862 -0.562 RESID 247 (F): CB 41.730 41.730 41.346 0.384 RESID 247 (F): H 8.770 8.770 8.628 0.142 RESID 248 (V): N 110.667 110.667 118.843 -8.176 RESID 248 (V): HA 5.370 5.370 5.003 0.367 RESID 248 (V): C 175.200 175.200 174.103 1.097 RESID 248 (V): CA 58.000 58.000 59.260 -1.260 RESID 248 (V): CB 35.765 35.765 35.324 0.441 RESID 248 (V): H 8.717 8.717 9.013 -0.296 RESID 249 (S): N 112.426 112.426 116.379 -3.953 RESID 249 (S): HA 4.740 4.740 4.848 -0.108 RESID 249 (S): C 172.500 172.500 172.993 -0.493 RESID 249 (S): CA 56.500 56.500 56.939 -0.439 RESID 249 (S): CB 65.700 65.700 65.841 -0.141 RESID 249 (S): H 8.447 8.447 8.773 -0.326 RESID 250 (F): N 119.556 119.556 119.216 0.340 RESID 250 (F): HA 5.740 5.740 5.455 0.285 RESID 250 (F): C 175.400 175.400 175.943 -0.543 RESID 250 (F): CA 57.100 57.100 56.536 0.564 RESID 250 (F): CB 43.600 43.600 42.820 0.780 RESID 250 (F): H 8.497 8.497 8.356 0.141 RESID 251 (S): N 113.070 113.070 115.303 -2.233 RESID 251 (S): HA 4.790 4.790 4.886 -0.096 RESID 251 (S): C 173.300 173.300 173.625 -0.325 RESID 251 (S): CA 57.900 57.900 57.931 -0.031 RESID 251 (S): CB 66.300 66.300 66.422 -0.122 RESID 251 (S): H 8.840 8.840 9.380 -0.540 RESID 252 (E): N 112.900 112.900 117.542 -4.642 RESID 252 (E): HA 3.800 3.800 3.957 -0.157 RESID 252 (E): C 175.100 175.100 175.038 0.062 RESID 252 (E): CA 57.900 57.900 57.830 0.070 RESID 252 (E): CB 27.500 27.500 26.880 0.620 RESID 252 (E): H 8.844 8.844 8.951 -0.107 RESID 253 (V): N 121.850 121.850 119.282 2.568 RESID 253 (V): HA 3.430 3.430 4.122 -0.692 RESID 253 (V): C 177.600 177.600 175.264 2.336 RESID 253 (V): CA 65.300 65.300 62.626 2.674 RESID 253 (V): CB 31.700 31.700 32.665 -0.965 RESID 253 (V): H 9.496 9.496 8.692 0.804 RESID 254 (Q): N 124.200 124.200 126.758 -2.558 RESID 254 (Q): HA 4.500 4.500 4.468 0.032 RESID 254 (Q): C 178.100 178.100 176.348 1.752 RESID 254 (Q): CA 54.800 54.800 54.991 -0.191 RESID 254 (Q): CB 28.900 28.900 29.731 -0.831 RESID 254 (Q): H 8.332 8.332 8.753 -0.421 RESID 255 (G): N 116.625 116.625 111.593 5.032 RESID 255 (G): C 175.200 175.200 175.093 0.107 RESID 255 (G): CA 46.500 46.500 46.478 0.022 RESID 255 (G): H 9.548 9.548 8.785 0.763 RESID 256 (M): N 127.475 127.475 123.779 3.696 RESID 256 (M): HA 4.440 4.440 4.764 -0.324 RESID 256 (M): C 176.500 176.500 177.384 -0.884 RESID 256 (M): CA 54.500 54.500 53.757 0.743 RESID 256 (M): CB 34.200 34.200 31.367 2.833 RESID 256 (M): H 6.530 6.530 8.014 -1.484 RESID 257 (I): N 114.067 114.067 118.171 -4.104 RESID 257 (I): HA 3.670 3.670 4.048 -0.378 RESID 257 (I): C 178.100 178.100 177.101 0.999 RESID 257 (I): CA 63.700 63.700 63.475 0.225 RESID 257 (I): CB 37.200 37.200 37.702 -0.501 RESID 257 (I): H 7.603 7.603 8.197 -0.594 RESID 258 (Q): N 121.541 121.541 119.644 1.897 RESID 258 (Q): HA 3.640 3.640 4.003 -0.363 RESID 258 (Q): C 177.800 177.800 178.659 -0.859 RESID 258 (Q): CA 59.600 59.600 58.998 0.602 RESID 258 (Q): CB 24.312 24.312 28.070 -3.758 RESID 258 (Q): H 8.412 8.412 8.245 0.167 RESID 259 (L): N 113.497 113.497 118.741 -5.244 RESID 259 (L): HA 3.950 3.950 3.480 0.470 RESID 259 (L): C 178.100 178.100 178.922 -0.822 RESID 259 (L): CA 56.200 56.200 57.603 -1.403 RESID 259 (L): CB 41.859 41.859 40.578 1.281 RESID 259 (L): H 7.100 7.100 7.536 -0.436 RESID 260 (N): N 115.282 115.282 117.457 -2.175 RESID 260 (N): HA 4.620 4.620 4.789 -0.169 RESID 260 (N): C 177.200 177.200 177.261 -0.061 RESID 260 (N): CA 54.300 54.300 55.130 -0.830 RESID 260 (N): CB 37.659 37.659 38.517 -0.858 RESID 260 (N): H 7.084 7.084 7.821 -0.737 RESID 261 (G): N 110.497 110.497 105.903 4.594 RESID 261 (G): C 174.900 174.900 174.175 0.725 RESID 261 (G): CA 45.900 45.900 44.543 1.357 RESID 261 (G): H 8.588 8.588 7.914 0.674 RESID 262 (C): N 116.756 116.756 119.817 -3.061 RESID 262 (C): HA 4.570 4.570 4.585 -0.015 RESID 262 (C): C 175.100 175.100 174.831 0.269 RESID 262 (C): CA 58.000 58.000 58.401 -0.401 RESID 262 (C): CB 29.030 29.030 29.781 -0.751 RESID 262 (C): H 7.403 7.403 7.479 -0.076 RESID 263 (Q): N 122.456 122.456 123.363 -0.907 RESID 263 (Q): HA 4.450 4.450 4.456 -0.006 RESID 263 (Q): CA 54.900 54.900 54.879 0.021 RESID 263 (Q): CB 27.300 27.300 28.372 -1.072 RESID 263 (Q): H 8.670 8.670 8.450 0.220 RESID 264 (P): HA 4.540 4.540 4.498 0.042 RESID 264 (P): C 176.000 176.000 176.194 -0.194 RESID 264 (P): CA 63.800 63.800 63.114 0.686 RESID 264 (P): CB 32.200 32.200 32.205 -0.005 RESID 265 (M): N 121.911 121.911 120.040 1.871 RESID 265 (M): HA 4.960 4.960 5.150 -0.190 RESID 265 (M): C 173.600 173.600 174.870 -1.270 RESID 265 (M): CA 53.900 53.900 53.996 -0.096 RESID 265 (M): CB 36.100 36.100 36.777 -0.677 RESID 265 (M): H 9.112 9.112 9.097 0.015 RESID 266 (E): N 125.641 125.641 122.104 3.537 RESID 266 (E): HA 3.850 3.850 4.286 -0.436 RESID 266 (E): C 177.800 177.800 175.993 1.807 RESID 266 (E): CA 55.800 55.800 56.226 -0.426 RESID 266 (E): CB 30.594 30.594 30.118 0.476 RESID 266 (E): H 8.368 8.368 8.633 -0.265 RESID 267 (I): N 117.256 117.256 119.974 -2.718 RESID 267 (I): HA 5.440 5.440 4.981 0.459 RESID 267 (I): C 177.000 177.000 173.830 3.170 RESID 267 (I): CA 59.400 59.400 58.487 0.913 RESID 267 (I): CB 41.577 41.577 42.075 -0.498 RESID 267 (I): H 7.952 7.952 8.462 -0.510 RESID 268 (K): N 121.375 121.375 122.343 -0.968 RESID 268 (K): HA 4.670 4.670 4.725 -0.055 RESID 268 (K): C 175.600 175.600 175.227 0.373 RESID 268 (K): CA 55.800 55.800 54.580 1.220 RESID 268 (K): CB 34.000 34.000 35.397 -1.397 RESID 268 (K): H 7.924 7.924 8.546 -0.622 RESID 269 (V): N 126.326 126.326 123.128 3.198 RESID 269 (V): HA 3.940 3.940 4.405 -0.465 RESID 269 (V): C 175.800 175.800 175.708 0.092 RESID 269 (V): CA 65.500 65.500 62.141 3.359 RESID 269 (V): CB 31.800 31.800 31.168 0.632 RESID 269 (V): H 8.903 8.903 8.270 0.633 RESID 270 (L): N 129.100 129.100 128.170 0.930 RESID 270 (L): HA 4.570 4.570 4.159 0.411 RESID 270 (L): C 176.300 176.300 177.656 -1.356 RESID 270 (L): CA 54.800 54.800 56.244 -1.444 RESID 270 (L): CB 43.300 43.300 42.213 1.087 RESID 270 (L): H 8.094 8.094 8.599 -0.505 RESID 271 (G): N 109.811 109.811 103.392 6.419 RESID 271 (G): CA 45.000 45.000 44.484 0.515 RESID 271 (G): H 8.155 8.155 7.875 0.280 RESID 272 (P): HA 4.010 4.010 4.237 -0.227 RESID 272 (P): CA 64.200 64.200 64.695 -0.495 RESID 272 (P): CB 31.512 31.512 32.070 -0.558 RESID 273 (Y): N 110.250 110.250 115.504 -5.254 RESID 273 (Y): HA 5.070 5.070 4.943 0.127 RESID 273 (Y): C 175.700 175.700 175.227 0.473 RESID 273 (Y): CA 56.500 56.500 57.743 -1.243 RESID 273 (Y): CB 39.900 39.900 39.533 0.367 RESID 273 (Y): H 8.286 8.286 8.240 0.046 RESID 274 (T): N 109.652 109.652 113.547 -3.895 RESID 274 (T): HA 5.990 5.990 5.605 0.385 RESID 274 (T): C 175.400 175.400 173.368 2.032 RESID 274 (T): CA 59.500 59.500 59.777 -0.277 RESID 274 (T): CB 73.400 73.400 70.720 2.680 RESID 274 (T): H 7.322 7.322 7.529 -0.207 RESID 275 (F): N 117.511 117.511 125.124 -7.613 RESID 275 (F): HA 5.230 5.230 5.754 -0.524 RESID 275 (F): C 171.600 171.600 172.734 -1.134 RESID 275 (F): CA 56.600 56.600 54.606 1.994 RESID 275 (F): CB 41.400 41.400 42.927 -1.527 RESID 275 (F): H 8.450 8.450 9.662 -1.212 RESID 276 (S): N 116.875 116.875 114.713 2.162 RESID 276 (S): HA 5.750 5.750 5.599 0.151 RESID 276 (S): C 175.000 175.000 173.184 1.816 RESID 276 (S): CA 56.400 56.400 55.877 0.523 RESID 276 (S): CB 66.700 66.700 66.113 0.587 RESID 276 (S): H 10.234 10.234 8.992 1.242 RESID 277 (I): N 112.382 112.382 115.320 -2.938 RESID 277 (I): HA 4.880 4.880 4.763 0.117 RESID 277 (I): C 174.700 174.700 176.667 -1.967 RESID 277 (I): CA 59.900 59.900 58.756 1.144 RESID 277 (I): CB 39.400 39.400 41.134 -1.734 RESID 277 (I): H 8.372 8.372 8.835 -0.463 RESID 278 (C): N 117.170 117.170 119.737 -2.567 RESID 278 (C): HA 4.870 4.870 4.016 0.854 RESID 278 (C): C 172.700 172.700 174.177 -1.477 RESID 278 (C): CA 56.100 56.100 62.217 -6.117 RESID 278 (C): CB 30.859 30.859 27.571 3.288 RESID 278 (C): H 6.890 6.890 9.014 -2.124 RESID 279 (D): N 117.241 117.241 117.787 -0.546 RESID 279 (D): HA 4.680 4.680 4.825 -0.145 RESID 279 (D): C 177.200 177.200 176.434 0.766 RESID 279 (D): CA 55.700 55.700 52.809 2.891 RESID 279 (D): CB 40.000 40.000 44.017 -4.017 RESID 279 (D): H 8.387 8.387 7.615 0.772 RESID 280 (T): N 121.511 121.511 119.550 1.961 RESID 280 (T): HA 3.270 3.270 3.147 0.123 RESID 280 (T): C 176.400 176.400 175.624 0.776 RESID 280 (T): CA 60.300 60.300 64.293 -3.994 RESID 280 (T): CB 68.600 68.600 68.293 0.307 RESID 280 (T): H 8.845 8.845 8.294 0.551 RESID 281 (S): N 118.311 118.311 116.938 1.373 RESID 281 (S): HA 4.290 4.290 4.248 0.042 RESID 281 (S): C 174.300 174.300 175.112 -0.812 RESID 281 (S): CA 62.900 62.900 60.897 2.003 RESID 281 (S): CB 63.000 63.000 62.624 0.376 RESID 281 (S): H 8.302 8.302 8.851 -0.549 RESID 282 (N): N 116.341 116.341 117.425 -1.084 RESID 282 (N): HA 5.020 5.020 4.585 0.435 RESID 282 (N): C 175.700 175.700 174.720 0.980 RESID 282 (N): CA 52.300 52.300 54.272 -1.972 RESID 282 (N): CB 39.100 39.100 38.697 0.403 RESID 282 (N): H 8.177 8.177 7.600 0.577 RESID 283 (F): N 121.126 121.126 116.696 4.430 RESID 283 (F): HA 4.760 4.760 4.574 0.186 RESID 283 (F): C 174.800 174.800 176.088 -1.288 RESID 283 (F): CA 53.000 53.000 58.649 -5.649 RESID 283 (F): CB 37.747 37.747 40.060 -2.313 RESID 283 (F): H 7.602 7.602 7.679 -0.077 RESID 284 (S): N 115.267 115.267 109.865 5.402 RESID 284 (S): HA 4.540 4.540 4.442 0.098 RESID 284 (S): C 172.200 172.200 172.368 -0.168 RESID 284 (S): CA 59.200 59.200 58.693 0.507 RESID 284 (S): CB 63.800 63.800 63.198 0.602 RESID 284 (S): H 8.080 8.080 8.653 -0.573 RESID 285 (D): N 117.352 117.352 120.484 -3.132 RESID 285 (D): HA 4.130 4.130 4.987 -0.857 RESID 285 (D): C 176.100 176.100 174.128 1.972 RESID 285 (D): CA 55.700 55.700 53.263 2.437 RESID 285 (D): CB 40.700 40.700 43.822 -3.122 RESID 285 (D): H 7.902 7.902 7.735 0.167 RESID 286 (Y): N 121.600 121.600 121.787 -0.187 RESID 286 (Y): HA 3.870 3.870 4.806 -0.936 RESID 286 (Y): C 175.100 175.100 174.853 0.247 RESID 286 (Y): CA 61.200 61.200 58.333 2.867 RESID 286 (Y): CB 39.900 39.900 39.501 0.399 RESID 286 (Y): H 9.200 9.200 8.532 0.668 RESID 287 (I): N 126.000 126.000 127.716 -1.716 RESID 287 (I): HA 4.040 4.040 3.984 0.056 RESID 287 (I): C 173.800 173.800 175.408 -1.608 RESID 287 (I): CA 63.100 63.100 62.424 0.676 RESID 287 (I): CB 40.982 40.982 39.174 1.808 RESID 287 (I): H 7.180 7.180 8.632 -1.452 RESID 288 (R): N 111.075 111.075 114.713 -3.638 RESID 288 (R): HA 4.510 4.510 4.360 0.150 RESID 288 (R): C 173.800 173.800 174.708 -0.908 RESID 288 (R): CA 56.000 56.000 54.899 1.101 RESID 288 (R): CB 31.000 31.000 33.662 -2.662 RESID 288 (R): H 6.310 6.310 6.908 -0.598 RESID 289 (G): N 105.011 105.011 106.395 -1.384 RESID 289 (G): C 174.000 174.000 173.473 0.527 RESID 289 (G): CA 44.900 44.900 45.230 -0.330 RESID 289 (G): H 8.540 8.540 8.314 0.226 RESID 290 (G): N 105.652 105.652 106.917 -1.265 RESID 290 (G): C 173.400 173.400 172.934 0.466 RESID 290 (G): CA 44.600 44.600 44.700 -0.100 RESID 290 (G): H 8.172 8.172 8.032 0.140 RESID 291 (I): N 126.175 126.175 124.682 1.493 RESID 291 (I): HA 4.930 4.930 4.892 0.038 RESID 291 (I): C 175.400 175.400 173.814 1.586 RESID 291 (I): CA 60.500 60.500 60.209 0.291 RESID 291 (I): CB 40.912 40.912 42.254 -1.342 RESID 291 (I): H 9.396 9.396 9.295 0.101 RESID 292 (V): N 127.800 127.800 127.008 0.792 RESID 292 (V): HA 4.960 4.960 4.901 0.059 RESID 292 (V): C 173.100 173.100 174.458 -1.358 RESID 292 (V): CA 57.800 57.800 59.533 -1.733 RESID 292 (V): CB 34.350 34.350 35.485 -1.135 RESID 292 (V): H 9.432 9.432 8.941 0.491 RESID 293 (S): N 120.970 120.970 124.891 -3.921 RESID 293 (S): HA 5.380 5.380 5.536 -0.156 RESID 293 (S): C 173.300 173.300 173.208 0.092 RESID 293 (S): CA 56.700 56.700 56.396 0.304 RESID 293 (S): CB 66.000 66.000 66.613 -0.613 RESID 293 (S): H 8.620 8.620 9.315 -0.695 RESID 294 (Q): N 122.400 122.400 122.573 -0.173 RESID 294 (Q): HA 4.250 4.250 4.275 -0.025 RESID 294 (Q): C 175.600 175.600 175.707 -0.107 RESID 294 (Q): CA 56.200 56.200 55.597 0.603 RESID 294 (Q): CB 30.700 30.700 29.291 1.409 RESID 294 (Q): H 8.400 8.400 9.066 -0.666 RESID 295 (V): N 124.450 124.450 123.163 1.287 RESID 295 (V): HA 4.110 4.110 4.270 -0.160 RESID 295 (V): C 175.500 175.500 175.054 0.446 RESID 295 (V): CA 61.400 61.400 60.998 0.402 RESID 295 (V): CB 33.600 33.600 34.601 -1.001 RESID 295 (V): H 8.584 8.584 9.248 -0.664 RESID 296 (K): N 126.326 126.326 128.283 -1.957 RESID 296 (K): HA 4.350 4.350 4.285 0.065 RESID 296 (K): C 175.800 175.800 176.772 -0.972 RESID 296 (K): CA 55.700 55.700 55.773 -0.073 RESID 296 (K): CB 32.300 32.300 31.625 0.675 RESID 296 (K): H 8.504 8.504 8.450 0.054 RESID 297 (V): N 123.000 123.000 122.380 0.620 RESID 297 (V): HA 4.280 4.280 4.033 0.247 RESID 297 (V): CA 59.500 59.500 59.967 -0.467 RESID 297 (V): CB 32.600 32.600 30.578 2.022 RESID 297 (V): H 8.033 8.033 7.763 0.270 RESID 298 (P): HA 4.310 4.310 4.307 0.003 RESID 298 (P): C 176.600 176.600 175.595 1.005 RESID 298 (P): CA 63.100 63.100 63.884 -0.784 RESID 298 (P): CB 32.100 32.100 29.752 2.349 RESID 299 (K): N 121.600 121.600 122.219 -0.619 RESID 299 (K): HA 4.300 4.300 4.403 -0.103 RESID 299 (K): CA 56.300 56.300 54.993 1.307 RESID 299 (K): CB 32.167 32.167 34.835 -2.668 RESID 299 (K): H 8.270 8.270 8.297 -0.027 RESID 300 (K): N 121.600 121.600 121.992 -0.392 RESID 300 (K): HA 4.300 4.300 4.292 0.008 RESID 300 (K): C 176.300 176.300 176.488 -0.188 RESID 300 (K): CA 56.200 56.200 56.253 -0.053 RESID 300 (K): CB 33.200 33.200 32.649 0.551 RESID 300 (K): H 8.270 8.270 8.287 -0.017 RESID 301 (I): N 122.500 122.500 119.329 3.171 RESID 301 (I): HA 4.930 4.930 4.037 0.893 RESID 301 (I): CA 60.900 60.900 62.286 -1.387 RESID 301 (I): CB 41.035 41.035 38.413 2.622 RESID 301 (I): H 8.140 8.140 8.189 -0.049 RESID 302 (S): N 114.296 114.296 121.561 -7.265 RESID 302 (S): HA 4.408 4.408 4.662 -0.254 RESID 302 (S): C 173.000 173.000 173.157 -0.157 RESID 302 (S): CA 58.200 58.200 57.937 0.263 RESID 302 (S): CB 63.887 63.887 65.344 -1.457 RESID 302 (S): H 8.269 8.269 8.062 0.207 RESID 303 (F): N 123.025 123.025 121.774 1.251 RESID 303 (F): HA 4.656 4.656 4.669 -0.013 RESID 303 (F): CA 52.700 52.700 57.588 -4.888 RESID 303 (F): CB 39.427 39.427 41.386 -1.959 RESID 303 (F): H 7.998 7.998 8.498 -0.500 RESID 304 (K): HA 4.290 4.290 4.577 -0.287 RESID 304 (K): C 176.000 176.000 176.334 -0.334 RESID 304 (K): CA 56.200 56.200 55.721 0.479 RESID 304 (K): CB 33.300 33.300 32.974 0.326 RESID 305 (S): N 117.130 117.130 121.758 -4.628 RESID 305 (S): HA 4.410 4.410 4.379 0.031 RESID 305 (S): C 173.900 173.900 174.437 -0.537 RESID 305 (S): CA 58.100 58.100 58.316 -0.216 RESID 305 (S): CB 63.900 63.900 62.730 1.170 RESID 305 (S): H 8.168 8.168 8.894 -0.726 RESID 306 (L): N 125.211 125.211 127.269 -2.058 RESID 306 (L): HA 4.600 4.600 4.120 0.480 RESID 306 (L): CA 53.200 53.200 54.122 -0.922 RESID 306 (L): CB 41.873 41.873 41.301 0.572 RESID 306 (L): H 8.214 8.214 7.868 0.346 RESID 307 (P): HA 4.380 4.380 4.445 -0.065 RESID 307 (P): C 176.700 176.700 176.581 0.119 RESID 307 (P): CA 63.200 63.200 62.737 0.463 RESID 307 (P): CB 32.000 32.000 32.033 -0.033 RESID 308 (A): N 123.975 123.975 125.061 -1.086 RESID 308 (A): HA 4.260 4.260 4.202 0.058 RESID 308 (A): C 177.900 177.900 177.407 0.493 RESID 308 (A): CA 52.800 52.800 52.013 0.787 RESID 308 (A): CB 19.200 19.200 19.430 -0.230 RESID 308 (A): H 8.318 8.318 8.112 0.206 RESID 309 (S): N 114.167 114.167 115.847 -1.680 RESID 309 (S): HA 4.380 4.380 4.143 0.237 RESID 309 (S): C 174.300 174.300 174.444 -0.144 RESID 309 (S): CA 58.200 58.200 59.327 -1.127 RESID 309 (S): CB 63.800 63.800 62.422 1.378 RESID 309 (S): H 8.150 8.150 8.329 -0.179 RESID 310 (L): N 123.985 123.985 127.820 -3.835 RESID 310 (L): HA 4.400 4.400 4.217 0.183 RESID 310 (L): C 176.900 176.900 176.576 0.324 RESID 310 (L): CA 55.300 55.300 54.965 0.334 RESID 310 (L): CB 42.312 42.312 41.011 1.301 RESID 310 (L): H 8.185 8.185 8.547 -0.362 RESID 311 (V): N 120.941 120.941 121.443 -0.502 RESID 311 (V): HA 4.130 4.130 4.433 -0.303 RESID 311 (V): C 175.100 175.100 175.577 -0.477 RESID 311 (V): CA 62.200 62.200 61.088 1.112 RESID 311 (V): CB 32.900 32.900 32.996 -0.096 RESID 311 (V): H 7.989 7.989 8.054 -0.065 N HA C CA CB H RESID 203 (G): 2.850 ----- 0.138 0.260 ----- -0.640 RESID 204 (E): -0.957 0.244 -1.780 -2.326 0.782 -0.438 RESID 205 (E): 3.692 0.090 -0.009 -0.889 -0.052 0.100 RESID 206 (M): 3.017 -0.151 0.876 1.657 -0.322 0.287 RESID 207 (V): -1.638 -0.301 -0.509 1.304 1.570 -0.479 RESID 208 (L): -4.319 -0.014 0.172 0.236 2.543 -0.318 RESID 209 (T): -2.383 -0.201 -0.133 -0.648 1.120 -0.006 RESID 210 (D): 1.434 0.180 -0.159 -1.243 0.912 0.104 RESID 211 (S): -0.089 -0.173 1.133 0.254 1.222 -0.057 RESID 212 (N): -2.627 -0.049 0.103 1.348 -0.082 0.539 RESID 213 (G): -4.172 ----- -0.290 -0.251 ----- -0.153 RESID 214 (E): 1.282 0.096 -0.572 -0.371 0.352 0.046 RESID 215 (Q): -2.121 0.248 ----- -1.446 0.313 -0.064 RESID 216 (P): ----- 0.177 0.315 -0.109 0.504 ----- RESID 217 (L): -0.559 0.204 -0.090 -0.787 0.623 -0.887 RESID 218 (S): -3.306 0.329 0.614 0.264 1.533 -0.170 RESID 219 (A): -2.687 0.003 -0.253 0.613 0.859 0.259 RESID 220 (M): -1.407 0.498 0.167 -1.771 -0.323 0.179 RESID 221 (V): 0.021 -0.070 -0.091 1.058 2.288 -0.721 RESID 222 (S): -3.430 0.415 -0.479 -2.886 1.646 0.334 RESID 223 (M): 5.943 -0.071 -0.350 1.086 -2.652 -0.118 RESID 224 (V): 1.002 0.309 -0.041 0.723 -0.615 -1.985 RESID 225 (T): -2.721 -0.240 -1.657 -0.699 0.978 -0.616 RESID 226 (K): -4.031 -0.000 -0.887 -1.694 1.085 -0.452 RESID 227 (D): 3.291 -0.429 -1.929 0.622 -1.155 0.127 RESID 228 (N): -3.190 0.150 ----- -2.340 -0.825 0.479 RESID 229 (P): ----- -0.341 -0.593 0.758 2.357 ----- RESID 230 (G): -3.307 ----- 0.049 1.779 ----- 0.084 RESID 231 (V): -3.478 -1.266 1.633 3.226 -2.122 -0.612 RESID 232 (V): 5.266 -0.431 0.522 1.175 -3.748 -0.400 RESID 233 (T): 0.091 -0.590 0.371 -0.611 -0.368 -0.311 RESID 234 (C): 2.696 0.017 -1.042 1.636 -0.048 -0.327 RESID 235 (L): -2.020 -0.143 -0.744 0.091 0.416 -0.742 RESID 236 (D): -4.585 1.385 -1.894 -1.217 -0.339 -0.401 RESID 237 (E): -5.088 -0.522 -0.158 -0.490 -1.431 -0.782 RESID 238 (A): -0.401 -0.133 -0.247 0.901 -0.093 -0.017 RESID 239 (R): -3.876 -0.269 0.860 0.350 -1.115 -0.299 RESID 240 (H): 0.759 0.123 0.143 0.795 0.286 -0.861 RESID 241 (G): 0.056 ----- 0.685 0.659 ----- 0.488 RESID 242 (F): 4.403 -0.100 -0.239 -1.380 -1.147 2.383 RESID 243 (E): -1.240 -0.014 -0.790 0.285 0.862 0.353 RESID 244 (T): 3.281 -0.446 0.014 1.421 0.666 0.234 RESID 245 (G): 1.336 ----- 0.534 -0.240 ----- -0.451 RESID 246 (D): 0.100 -0.219 -0.462 1.772 -1.400 0.088 RESID 247 (F): 0.602 -0.051 1.297 -0.562 0.384 0.142 RESID 248 (V): -8.176 0.367 1.097 -1.260 0.441 -0.296 RESID 249 (S): -3.953 -0.108 -0.493 -0.439 -0.141 -0.326 RESID 250 (F): 0.340 0.285 -0.543 0.564 0.780 0.141 RESID 251 (S): -2.233 -0.096 -0.325 -0.031 -0.122 -0.540 RESID 252 (E): -4.642 -0.157 0.062 0.070 0.620 -0.107 RESID 253 (V): 2.568 -0.692 2.336 2.674 -0.965 0.804 RESID 254 (Q): -2.558 0.032 1.752 -0.191 -0.831 -0.421 RESID 255 (G): 5.032 ----- 0.107 0.022 ----- 0.763 RESID 256 (M): 3.696 -0.324 -0.884 0.743 2.833 -1.484 RESID 257 (I): -4.104 -0.378 0.999 0.225 -0.501 -0.594 RESID 258 (Q): 1.897 -0.363 -0.859 0.602 -3.758 0.167 RESID 259 (L): -5.244 0.470 -0.822 -1.403 1.281 -0.436 RESID 260 (N): -2.175 -0.169 -0.061 -0.830 -0.858 -0.737 RESID 261 (G): 4.594 ----- 0.725 1.357 ----- 0.674 RESID 262 (C): -3.061 -0.015 0.269 -0.401 -0.751 -0.076 RESID 263 (Q): -0.907 -0.006 ----- 0.021 -1.072 0.220 RESID 264 (P): ----- 0.042 -0.194 0.686 -0.005 ----- RESID 265 (M): 1.871 -0.190 -1.270 -0.096 -0.677 0.015 RESID 266 (E): 3.537 -0.436 1.807 -0.426 0.476 -0.265 RESID 267 (I): -2.718 0.459 3.170 0.913 -0.498 -0.510 RESID 268 (K): -0.968 -0.055 0.373 1.220 -1.397 -0.622 RESID 269 (V): 3.198 -0.465 0.092 3.359 0.632 0.633 RESID 270 (L): 0.930 0.411 -1.356 -1.444 1.087 -0.505 RESID 271 (G): 6.419 ----- ----- 0.515 ----- 0.280 RESID 272 (P): ----- -0.227 ----- -0.495 -0.558 ----- RESID 273 (Y): -5.254 0.127 0.473 -1.243 0.367 0.046 RESID 274 (T): -3.895 0.385 2.032 -0.277 2.680 -0.207 RESID 275 (F): -7.613 -0.524 -1.134 1.994 -1.527 -1.212 RESID 276 (S): 2.162 0.151 1.816 0.523 0.587 1.242 RESID 277 (I): -2.938 0.117 -1.967 1.144 -1.734 -0.463 RESID 278 (C): -2.567 0.854 -1.477 -6.117 3.288 -2.124 RESID 279 (D): -0.546 -0.145 0.766 2.891 -4.017 0.772 RESID 280 (T): 1.961 0.123 0.776 -3.994 0.307 0.551 RESID 281 (S): 1.373 0.042 -0.812 2.003 0.376 -0.549 RESID 282 (N): -1.084 0.435 0.980 -1.972 0.403 0.577 RESID 283 (F): 4.430 0.186 -1.288 -5.649 -2.313 -0.077 RESID 284 (S): 5.402 0.098 -0.168 0.507 0.602 -0.573 RESID 285 (D): -3.132 -0.857 1.972 2.437 -3.122 0.167 RESID 286 (Y): -0.187 -0.936 0.247 2.867 0.399 0.668 RESID 287 (I): -1.716 0.056 -1.608 0.676 1.808 -1.452 RESID 288 (R): -3.638 0.150 -0.908 1.101 -2.662 -0.598 RESID 289 (G): -1.384 ----- 0.527 -0.330 ----- 0.226 RESID 290 (G): -1.265 ----- 0.466 -0.100 ----- 0.140 RESID 291 (I): 1.493 0.038 1.586 0.291 -1.342 0.101 RESID 292 (V): 0.792 0.059 -1.358 -1.733 -1.135 0.491 RESID 293 (S): -3.921 -0.156 0.092 0.304 -0.613 -0.695 RESID 294 (Q): -0.173 -0.025 -0.107 0.603 1.409 -0.666 RESID 295 (V): 1.287 -0.160 0.446 0.402 -1.001 -0.664 RESID 296 (K): -1.957 0.065 -0.972 -0.073 0.675 0.054 RESID 297 (V): 0.620 0.247 ----- -0.467 2.022 0.270 RESID 298 (P): ----- 0.003 1.005 -0.784 2.349 ----- RESID 299 (K): -0.619 -0.103 ----- 1.307 -2.668 -0.027 RESID 300 (K): -0.392 0.008 -0.188 -0.053 0.551 -0.017 RESID 301 (I): 3.171 0.893 ----- -1.387 2.622 -0.049 RESID 302 (S): -7.265 -0.254 -0.157 0.263 -1.457 0.207 RESID 303 (F): 1.251 -0.013 ----- -4.888 -1.959 -0.500 RESID 304 (K): ----- -0.287 -0.334 0.479 0.326 ----- RESID 305 (S): -4.628 0.031 -0.537 -0.216 1.170 -0.726 RESID 306 (L): -2.058 0.480 ----- -0.922 0.572 0.346 RESID 307 (P): ----- -0.065 0.119 0.463 -0.033 ----- RESID 308 (A): -1.086 0.058 0.493 0.787 -0.230 0.206 RESID 309 (S): -1.680 0.237 -0.144 -1.127 1.378 -0.179 RESID 310 (L): -3.835 0.183 0.324 0.334 1.301 -0.362 RESID 311 (V): -0.502 -0.303 -0.477 1.112 -0.096 -0.065 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 103 Average Difference: 0.643 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 120 Average Difference: -0.017 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 100 Average Difference: 0.008 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.569 ppm Count: 110 Average Difference: 0.028 +/- 1.576 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 100 Average Difference: -0.026 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 103 Average Difference: 0.144 +/- 0.607 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 120.573 -0.274 RESID 202 (F): HA 4.610 4.610 4.738 -0.128 RESID 202 (F): C 176.200 176.200 176.253 -0.053 RESID 202 (F): CA 57.800 57.800 57.331 0.469 RESID 202 (F): CB 39.500 39.500 40.435 -0.935 RESID 202 (F): H 8.290 8.290 8.417 -0.127 RESID 203 (G): N 110.325 110.325 110.648 -0.323 RESID 203 (G): C 174.300 174.300 174.050 0.250 RESID 203 (G): CA 45.400 45.400 44.944 0.456 RESID 203 (G): H 8.264 8.264 8.695 -0.431 RESID 204 (E): N 120.500 120.500 119.305 1.195 RESID 204 (E): HA 4.280 4.280 4.116 0.164 RESID 204 (E): C 176.500 176.500 177.688 -1.188 RESID 204 (E): CA 56.600 56.600 58.389 -1.789 RESID 204 (E): CB 30.500 30.500 29.742 0.758 RESID 204 (E): H 8.390 8.390 8.307 0.083 RESID 205 (E): N 121.326 121.326 118.900 2.426 RESID 205 (E): HA 4.230 4.230 4.155 0.075 RESID 205 (E): C 176.300 176.300 176.157 0.143 RESID 205 (E): CA 56.700 56.700 57.672 -0.972 RESID 205 (E): CB 30.200 30.200 29.687 0.513 RESID 205 (E): H 8.510 8.510 8.501 0.009 RESID 206 (M): N 121.575 121.575 120.871 0.704 RESID 206 (M): HA 4.430 4.430 4.493 -0.063 RESID 206 (M): C 175.700 175.700 175.921 -0.221 RESID 206 (M): CA 55.600 55.600 55.593 0.007 RESID 206 (M): CB 33.000 33.000 32.139 0.861 RESID 206 (M): H 8.280 8.280 7.916 0.364 RESID 207 (V): N 122.300 122.300 124.269 -1.969 RESID 207 (V): HA 4.090 4.090 4.387 -0.297 RESID 207 (V): C 175.900 175.900 174.050 1.850 RESID 207 (V): CA 62.300 62.300 60.938 1.362 RESID 207 (V): CB 32.800 32.800 30.216 2.584 RESID 207 (V): H 8.130 8.130 8.365 -0.235 RESID 208 (L): N 126.441 126.441 124.997 1.444 RESID 208 (L): HA 4.450 4.450 4.804 -0.354 RESID 208 (L): C 177.300 177.300 178.008 -0.708 RESID 208 (L): CA 55.000 55.000 53.786 1.214 RESID 208 (L): CB 42.400 42.400 41.779 0.621 RESID 208 (L): H 8.362 8.362 7.648 0.714 RESID 209 (T): N 114.752 114.752 114.924 -0.172 RESID 209 (T): HA 4.350 4.350 4.081 0.269 RESID 209 (T): C 174.200 174.200 174.966 -0.766 RESID 209 (T): CA 61.600 61.600 64.306 -2.706 RESID 209 (T): CB 69.925 69.925 69.481 0.444 RESID 209 (T): H 8.087 8.087 8.672 -0.585 RESID 210 (D): N 122.500 122.500 119.330 3.170 RESID 210 (D): HA 4.640 4.640 4.596 0.044 RESID 210 (D): C 176.500 176.500 175.330 1.170 RESID 210 (D): CA 54.300 54.300 54.481 -0.181 RESID 210 (D): CB 41.400 41.400 41.579 -0.179 RESID 210 (D): H 8.324 8.324 8.171 0.153 RESID 211 (S): N 116.300 116.300 115.279 1.021 RESID 211 (S): HA 4.430 4.430 4.585 -0.155 RESID 211 (S): C 174.700 174.700 173.440 1.260 RESID 211 (S): CA 58.600 58.600 57.297 1.303 RESID 211 (S): CB 63.700 63.700 65.722 -2.022 RESID 211 (S): H 8.295 8.295 8.216 0.079 RESID 212 (N): N 120.626 120.626 119.135 1.491 RESID 212 (N): HA 4.730 4.730 4.581 0.149 RESID 212 (N): C 175.800 175.800 175.916 -0.116 RESID 212 (N): CA 53.600 53.600 54.201 -0.601 RESID 212 (N): CB 39.000 39.000 39.102 -0.102 RESID 212 (N): H 8.500 8.500 8.426 0.074 RESID 213 (G): N 108.767 108.767 106.715 2.052 RESID 213 (G): C 174.100 174.100 173.686 0.414 RESID 213 (G): CA 45.400 45.400 44.631 0.769 RESID 213 (G): H 8.278 8.278 8.381 -0.103 RESID 214 (E): N 120.375 120.375 119.846 0.529 RESID 214 (E): HA 4.270 4.270 4.261 0.009 RESID 214 (E): C 176.300 176.300 177.073 -0.773 RESID 214 (E): CA 56.400 56.400 56.115 0.285 RESID 214 (E): CB 30.500 30.500 30.364 0.136 RESID 214 (E): H 8.207 8.207 8.138 0.069 RESID 215 (Q): N 122.350 122.350 120.836 1.514 RESID 215 (Q): HA 4.590 4.590 4.189 0.401 RESID 215 (Q): CA 53.600 53.600 55.401 -1.802 RESID 215 (Q): CB 28.870 28.870 28.454 0.416 RESID 215 (Q): H 8.410 8.410 8.447 -0.037 RESID 216 (P): HA 4.430 4.430 4.405 0.025 RESID 216 (P): C 176.700 176.700 176.297 0.403 RESID 216 (P): CA 62.800 62.800 62.399 0.401 RESID 216 (P): CB 32.700 32.700 32.292 0.408 RESID 217 (L): N 124.300 124.300 124.226 0.074 RESID 217 (L): HA 4.500 4.500 4.369 0.131 RESID 217 (L): C 176.200 176.200 176.043 0.157 RESID 217 (L): CA 55.300 55.300 55.626 -0.326 RESID 217 (L): CB 42.980 42.980 41.823 1.157 RESID 217 (L): H 8.570 8.570 8.560 0.010 RESID 218 (S): N 115.300 115.300 121.389 -6.089 RESID 218 (S): HA 5.790 5.790 5.747 0.043 RESID 218 (S): C 172.900 172.900 172.746 0.154 RESID 218 (S): CA 57.200 57.200 56.801 0.399 RESID 218 (S): CB 67.300 67.300 66.675 0.625 RESID 218 (S): H 8.260 8.260 8.205 0.055 RESID 219 (A): N 123.275 123.275 124.285 -1.010 RESID 219 (A): HA 4.780 4.780 4.778 0.002 RESID 219 (A): C 175.300 175.300 175.363 -0.063 RESID 219 (A): CA 51.200 51.200 50.514 0.686 RESID 219 (A): CB 22.900 22.900 22.106 0.794 RESID 219 (A): H 9.353 9.353 9.258 0.095 RESID 220 (M): N 118.970 118.970 120.272 -1.302 RESID 220 (M): HA 5.080 5.080 4.643 0.437 RESID 220 (M): C 176.300 176.300 176.020 0.280 RESID 220 (M): CA 54.700 54.700 56.346 -1.646 RESID 220 (M): CB 32.900 32.900 33.281 -0.381 RESID 220 (M): H 8.748 8.748 8.671 0.077 RESID 221 (V): N 124.211 124.211 126.262 -2.051 RESID 221 (V): HA 3.920 3.920 3.971 -0.051 RESID 221 (V): C 175.100 175.100 175.411 -0.311 RESID 221 (V): CA 64.000 64.000 63.341 0.659 RESID 221 (V): CB 33.500 33.500 31.287 2.213 RESID 221 (V): H 8.114 8.114 8.944 -0.830 RESID 222 (S): N 119.075 119.075 123.253 -4.178 RESID 222 (S): HA 4.720 4.720 4.547 0.173 RESID 222 (S): C 173.600 173.600 173.925 -0.325 RESID 222 (S): CA 58.200 58.200 60.453 -2.252 RESID 222 (S): CB 65.700 65.700 64.460 1.240 RESID 222 (S): H 9.344 9.344 9.045 0.299 RESID 223 (M): N 119.367 119.367 116.180 3.187 RESID 223 (M): HA 4.040 4.040 4.105 -0.065 RESID 223 (M): C 173.100 173.100 173.513 -0.413 RESID 223 (M): CA 55.100 55.100 54.517 0.583 RESID 223 (M): CB 32.700 32.700 36.188 -3.488 RESID 223 (M): H 7.450 7.450 7.739 -0.289 RESID 224 (V): N 121.000 121.000 121.934 -0.934 RESID 224 (V): HA 4.650 4.650 4.326 0.324 RESID 224 (V): C 175.600 175.600 175.631 -0.031 RESID 224 (V): CA 61.900 61.900 60.140 1.760 RESID 224 (V): CB 34.491 34.491 34.543 -0.052 RESID 224 (V): H 5.910 5.910 7.461 -1.551 RESID 225 (T): N 115.726 115.726 118.909 -3.183 RESID 225 (T): HA 4.250 4.250 4.434 -0.184 RESID 225 (T): C 173.600 173.600 174.723 -1.123 RESID 225 (T): CA 60.900 60.900 61.146 -0.246 RESID 225 (T): CB 70.700 70.700 69.968 0.732 RESID 225 (T): H 8.435 8.435 9.045 -0.610 RESID 226 (K): N 122.675 122.675 127.447 -4.772 RESID 226 (K): HA 4.290 4.290 4.266 0.024 RESID 226 (K): C 174.200 174.200 175.242 -1.042 RESID 226 (K): CA 54.700 54.700 56.565 -1.865 RESID 226 (K): CB 32.100 32.100 31.748 0.351 RESID 226 (K): H 8.286 8.286 8.814 -0.528 RESID 227 (D): N 123.841 123.841 122.642 1.199 RESID 227 (D): HA 4.400 4.400 4.732 -0.332 RESID 227 (D): C 172.100 172.100 173.233 -1.133 RESID 227 (D): CA 52.800 52.800 53.231 -0.431 RESID 227 (D): CB 43.400 43.400 45.055 -1.655 RESID 227 (D): H 8.387 8.387 9.267 -0.880 RESID 228 (N): N 113.926 113.926 118.556 -4.630 RESID 228 (N): HA 5.290 5.290 5.102 0.188 RESID 228 (N): CA 48.600 48.600 51.125 -2.525 RESID 228 (N): CB 39.500 39.500 40.410 -0.910 RESID 228 (N): H 8.812 8.812 8.379 0.433 RESID 229 (P): HA 4.680 4.680 5.205 -0.525 RESID 229 (P): C 175.700 175.700 176.317 -0.617 RESID 229 (P): CA 63.500 63.500 62.844 0.656 RESID 229 (P): CB 35.200 35.200 32.871 2.329 RESID 230 (G): N 105.741 105.741 109.276 -3.535 RESID 230 (G): C 173.200 173.200 173.085 0.115 RESID 230 (G): CA 46.500 46.500 44.560 1.940 RESID 230 (G): H 8.480 8.480 8.786 -0.306 RESID 231 (V): N 121.525 121.525 124.503 -2.978 RESID 231 (V): HA 4.220 4.220 5.591 -1.371 RESID 231 (V): C 175.800 175.800 174.305 1.495 RESID 231 (V): CA 62.500 62.500 59.114 3.386 RESID 231 (V): CB 33.400 33.400 35.369 -1.969 RESID 231 (V): H 8.178 8.178 9.065 -0.887 RESID 232 (V): N 131.550 131.550 125.570 5.980 RESID 232 (V): HA 4.510 4.510 5.163 -0.653 RESID 232 (V): C 174.500 174.500 174.110 0.390 RESID 232 (V): CA 60.600 60.600 59.192 1.408 RESID 232 (V): CB 32.477 32.477 36.034 -3.557 RESID 232 (V): H 9.260 9.260 9.633 -0.373 RESID 233 (T): N 121.082 121.082 119.930 1.152 RESID 233 (T): HA 4.920 4.920 5.485 -0.565 RESID 233 (T): C 174.900 174.900 174.511 0.389 RESID 233 (T): CA 61.400 61.400 61.731 -0.331 RESID 233 (T): CB 70.300 70.300 70.673 -0.373 RESID 233 (T): H 8.702 8.702 9.001 -0.299 RESID 234 (C): N 125.711 125.711 123.162 2.549 RESID 234 (C): HA 5.070 5.070 4.977 0.093 RESID 234 (C): C 173.700 173.700 173.866 -0.166 RESID 234 (C): CA 59.200 59.200 58.002 1.198 RESID 234 (C): CB 29.900 29.900 30.726 -0.826 RESID 234 (C): H 8.962 8.962 9.102 -0.140 RESID 235 (L): N 122.311 122.311 123.738 -1.427 RESID 235 (L): HA 4.030 4.030 4.239 -0.209 RESID 235 (L): C 177.000 177.000 177.338 -0.338 RESID 235 (L): CA 56.000 56.000 55.657 0.343 RESID 235 (L): CB 43.130 43.130 42.804 0.326 RESID 235 (L): H 8.213 8.213 8.895 -0.682 RESID 236 (D): N 122.000 122.000 127.282 -5.282 RESID 236 (D): HA 4.020 4.020 2.314 1.706 RESID 236 (D): C 175.600 175.600 177.154 -1.554 RESID 236 (D): CA 55.400 55.400 56.121 -0.721 RESID 236 (D): CB 39.300 39.300 39.437 -0.137 RESID 236 (D): H 8.410 8.410 8.440 -0.030 RESID 237 (E): N 114.911 114.911 119.840 -4.929 RESID 237 (E): HA 3.540 3.540 4.032 -0.491 RESID 237 (E): C 175.400 175.400 175.920 -0.520 RESID 237 (E): CA 57.600 57.600 57.952 -0.352 RESID 237 (E): CB 28.300 28.300 29.190 -0.890 RESID 237 (E): H 7.655 7.655 8.430 -0.774 RESID 238 (A): N 121.026 121.026 123.135 -2.109 RESID 238 (A): HA 4.380 4.380 4.366 0.014 RESID 238 (A): C 176.100 176.100 176.614 -0.514 RESID 238 (A): CA 51.900 51.900 51.185 0.715 RESID 238 (A): CB 20.300 20.300 19.750 0.550 RESID 238 (A): H 7.467 7.467 7.485 -0.018 RESID 239 (R): N 119.941 119.941 124.990 -5.049 RESID 239 (R): HA 4.000 4.000 4.206 -0.206 RESID 239 (R): C 177.500 177.500 176.311 1.189 RESID 239 (R): CA 55.900 55.900 56.243 -0.343 RESID 239 (R): CB 29.600 29.600 30.674 -1.074 RESID 239 (R): H 8.135 8.135 8.481 -0.346 RESID 240 (H): N 120.575 120.575 118.467 2.108 RESID 240 (H): HA 4.020 4.020 4.129 -0.109 RESID 240 (H): C 175.700 175.700 175.371 0.329 RESID 240 (H): CA 57.300 57.300 55.670 1.629 RESID 240 (H): CB 29.059 29.059 29.394 -0.335 RESID 240 (H): H 7.086 7.086 7.801 -0.715 RESID 241 (G): N 106.882 106.882 107.118 -0.236 RESID 241 (G): C 175.400 175.400 174.929 0.471 RESID 241 (G): CA 45.600 45.600 45.104 0.496 RESID 241 (G): H 8.028 8.028 7.487 0.541 RESID 242 (F): N 123.975 123.975 120.053 3.922 RESID 242 (F): HA 4.670 4.670 4.939 -0.269 RESID 242 (F): C 175.100 175.100 175.303 -0.203 RESID 242 (F): CA 54.200 54.200 56.274 -2.074 RESID 242 (F): CB 39.300 39.300 40.220 -0.920 RESID 242 (F): H 10.751 10.751 8.504 2.247 RESID 243 (E): N 119.167 119.167 120.255 -1.088 RESID 243 (E): HA 4.690 4.690 4.657 0.033 RESID 243 (E): C 175.800 175.800 175.751 0.049 RESID 243 (E): CA 54.400 54.400 53.780 0.620 RESID 243 (E): CB 33.100 33.100 33.470 -0.370 RESID 243 (E): H 8.858 8.858 8.585 0.273 RESID 244 (T): N 120.197 120.197 116.272 3.925 RESID 244 (T): HA 3.760 3.760 4.073 -0.313 RESID 244 (T): C 175.300 175.300 175.472 -0.172 RESID 244 (T): CA 65.700 65.700 64.696 1.004 RESID 244 (T): CB 69.300 69.300 68.737 0.563 RESID 244 (T): H 8.982 8.982 8.620 0.362 RESID 245 (G): N 117.026 117.026 116.142 0.884 RESID 245 (G): C 174.500 174.500 173.798 0.702 RESID 245 (G): CA 44.477 44.477 44.959 -0.482 RESID 245 (G): H 8.582 8.582 9.218 -0.636 RESID 246 (D): N 121.025 121.025 120.711 0.314 RESID 246 (D): HA 4.510 4.510 4.695 -0.185 RESID 246 (D): C 174.100 174.100 174.735 -0.635 RESID 246 (D): CA 55.300 55.300 53.866 1.434 RESID 246 (D): CB 41.300 41.300 42.458 -1.158 RESID 246 (D): H 7.966 7.966 7.781 0.185 RESID 247 (F): N 117.867 117.867 118.236 -0.369 RESID 247 (F): HA 5.160 5.160 5.293 -0.133 RESID 247 (F): C 176.500 176.500 175.286 1.214 RESID 247 (F): CA 56.300 56.300 56.674 -0.374 RESID 247 (F): CB 41.730 41.730 41.588 0.142 RESID 247 (F): H 8.770 8.770 8.391 0.379 RESID 248 (V): N 110.667 110.667 116.835 -6.168 RESID 248 (V): HA 5.370 5.370 5.108 0.262 RESID 248 (V): C 175.200 175.200 174.120 1.080 RESID 248 (V): CA 58.000 58.000 59.216 -1.216 RESID 248 (V): CB 35.765 35.765 35.267 0.497 RESID 248 (V): H 8.717 8.717 9.030 -0.313 RESID 249 (S): N 112.426 112.426 115.762 -3.336 RESID 249 (S): HA 4.740 4.740 4.986 -0.246 RESID 249 (S): C 172.500 172.500 173.302 -0.802 RESID 249 (S): CA 56.500 56.500 56.907 -0.407 RESID 249 (S): CB 65.700 65.700 66.494 -0.794 RESID 249 (S): H 8.447 8.447 8.826 -0.380 RESID 250 (F): N 119.556 119.556 120.861 -1.305 RESID 250 (F): HA 5.740 5.740 5.585 0.155 RESID 250 (F): C 175.400 175.400 176.330 -0.930 RESID 250 (F): CA 57.100 57.100 56.861 0.239 RESID 250 (F): CB 43.600 43.600 42.335 1.265 RESID 250 (F): H 8.497 8.497 8.649 -0.152 RESID 251 (S): N 113.070 113.070 115.416 -2.346 RESID 251 (S): HA 4.790 4.790 4.845 -0.055 RESID 251 (S): C 173.300 173.300 173.625 -0.325 RESID 251 (S): CA 57.900 57.900 57.633 0.267 RESID 251 (S): CB 66.300 66.300 66.211 0.089 RESID 251 (S): H 8.840 8.840 9.362 -0.522 RESID 252 (E): N 112.900 112.900 118.918 -6.018 RESID 252 (E): HA 3.800 3.800 3.998 -0.198 RESID 252 (E): C 175.100 175.100 175.437 -0.337 RESID 252 (E): CA 57.900 57.900 57.818 0.082 RESID 252 (E): CB 27.500 27.500 27.294 0.206 RESID 252 (E): H 8.844 8.844 8.878 -0.034 RESID 253 (V): N 121.850 121.850 119.956 1.894 RESID 253 (V): HA 3.430 3.430 4.139 -0.709 RESID 253 (V): C 177.600 177.600 175.844 1.756 RESID 253 (V): CA 65.300 65.300 62.727 2.573 RESID 253 (V): CB 31.700 31.700 31.668 0.032 RESID 253 (V): H 9.496 9.496 8.973 0.523 RESID 254 (Q): N 124.200 124.200 126.322 -2.122 RESID 254 (Q): HA 4.500 4.500 4.519 -0.019 RESID 254 (Q): C 178.100 178.100 176.342 1.758 RESID 254 (Q): CA 54.800 54.800 55.029 -0.229 RESID 254 (Q): CB 28.900 28.900 30.444 -1.544 RESID 254 (Q): H 8.332 8.332 8.841 -0.509 RESID 255 (G): N 116.625 116.625 111.621 5.004 RESID 255 (G): C 175.200 175.200 174.697 0.503 RESID 255 (G): CA 46.500 46.500 46.111 0.389 RESID 255 (G): H 9.548 9.548 8.855 0.693 RESID 256 (M): N 127.475 127.475 124.223 3.252 RESID 256 (M): HA 4.440 4.440 4.622 -0.182 RESID 256 (M): C 176.500 176.500 176.491 0.009 RESID 256 (M): CA 54.500 54.500 53.983 0.516 RESID 256 (M): CB 34.200 34.200 31.173 3.027 RESID 256 (M): H 6.530 6.530 7.989 -1.459 RESID 257 (I): N 114.067 114.067 119.388 -5.321 RESID 257 (I): HA 3.670 3.670 4.005 -0.335 RESID 257 (I): C 178.100 178.100 176.982 1.118 RESID 257 (I): CA 63.700 63.700 63.122 0.578 RESID 257 (I): CB 37.200 37.200 37.768 -0.568 RESID 257 (I): H 7.603 7.603 8.531 -0.928 RESID 258 (Q): N 121.541 121.541 120.890 0.651 RESID 258 (Q): HA 3.640 3.640 4.046 -0.406 RESID 258 (Q): C 177.800 177.800 177.446 0.354 RESID 258 (Q): CA 59.600 59.600 59.009 0.591 RESID 258 (Q): CB 24.312 24.312 28.693 -4.381 RESID 258 (Q): H 8.412 8.412 7.988 0.424 RESID 259 (L): N 113.497 113.497 118.722 -5.225 RESID 259 (L): HA 3.950 3.950 3.596 0.354 RESID 259 (L): C 178.100 178.100 179.088 -0.988 RESID 259 (L): CA 56.200 56.200 57.596 -1.396 RESID 259 (L): CB 41.859 41.859 40.835 1.024 RESID 259 (L): H 7.100 7.100 7.497 -0.397 RESID 260 (N): N 115.282 115.282 117.451 -2.169 RESID 260 (N): HA 4.620 4.620 4.737 -0.117 RESID 260 (N): C 177.200 177.200 177.176 0.024 RESID 260 (N): CA 54.300 54.300 55.288 -0.988 RESID 260 (N): CB 37.659 37.659 38.302 -0.643 RESID 260 (N): H 7.084 7.084 7.552 -0.468 RESID 261 (G): N 110.497 110.497 105.077 5.420 RESID 261 (G): C 174.900 174.900 173.555 1.345 RESID 261 (G): CA 45.900 45.900 44.388 1.512 RESID 261 (G): H 8.588 8.588 7.957 0.631 RESID 262 (C): N 116.756 116.756 120.655 -3.899 RESID 262 (C): HA 4.570 4.570 4.792 -0.222 RESID 262 (C): C 175.100 175.100 174.207 0.893 RESID 262 (C): CA 58.000 58.000 56.880 1.119 RESID 262 (C): CB 29.030 29.030 30.236 -1.206 RESID 262 (C): H 7.403 7.403 7.533 -0.130 RESID 263 (Q): N 122.456 122.456 126.359 -3.903 RESID 263 (Q): HA 4.450 4.450 4.409 0.041 RESID 263 (Q): CA 54.900 54.900 54.945 -0.045 RESID 263 (Q): CB 27.300 27.300 27.762 -0.462 RESID 263 (Q): H 8.670 8.670 8.484 0.186 RESID 264 (P): HA 4.540 4.540 4.777 -0.237 RESID 264 (P): C 176.000 176.000 176.398 -0.398 RESID 264 (P): CA 63.800 63.800 63.002 0.798 RESID 264 (P): CB 32.200 32.200 32.479 -0.279 RESID 265 (M): N 121.911 121.911 118.049 3.862 RESID 265 (M): HA 4.960 4.960 5.123 -0.163 RESID 265 (M): C 173.600 173.600 174.794 -1.194 RESID 265 (M): CA 53.900 53.900 52.587 1.313 RESID 265 (M): CB 36.100 36.100 35.884 0.216 RESID 265 (M): H 9.112 9.112 8.961 0.151 RESID 266 (E): N 125.641 125.641 122.508 3.133 RESID 266 (E): HA 3.850 3.850 3.751 0.099 RESID 266 (E): C 177.800 177.800 175.394 2.406 RESID 266 (E): CA 55.800 55.800 56.147 -0.346 RESID 266 (E): CB 30.594 30.594 29.863 0.731 RESID 266 (E): H 8.368 8.368 8.509 -0.141 RESID 267 (I): N 117.256 117.256 119.120 -1.864 RESID 267 (I): HA 5.440 5.440 4.864 0.576 RESID 267 (I): C 177.000 177.000 173.759 3.241 RESID 267 (I): CA 59.400 59.400 58.532 0.868 RESID 267 (I): CB 41.577 41.577 41.961 -0.384 RESID 267 (I): H 7.952 7.952 8.655 -0.703 RESID 268 (K): N 121.375 121.375 122.033 -0.658 RESID 268 (K): HA 4.670 4.670 4.700 -0.030 RESID 268 (K): C 175.600 175.600 175.120 0.480 RESID 268 (K): CA 55.800 55.800 54.422 1.377 RESID 268 (K): CB 34.000 34.000 35.806 -1.806 RESID 268 (K): H 7.924 7.924 8.474 -0.550 RESID 269 (V): N 126.326 126.326 123.251 3.075 RESID 269 (V): HA 3.940 3.940 4.381 -0.441 RESID 269 (V): C 175.800 175.800 175.711 0.089 RESID 269 (V): CA 65.500 65.500 62.528 2.972 RESID 269 (V): CB 31.800 31.800 31.219 0.581 RESID 269 (V): H 8.903 8.903 8.637 0.266 RESID 270 (L): N 129.100 129.100 128.243 0.857 RESID 270 (L): HA 4.570 4.570 4.164 0.406 RESID 270 (L): C 176.300 176.300 177.708 -1.408 RESID 270 (L): CA 54.800 54.800 56.150 -1.350 RESID 270 (L): CB 43.300 43.300 42.170 1.130 RESID 270 (L): H 8.094 8.094 8.515 -0.421 RESID 271 (G): N 109.811 109.811 104.140 5.671 RESID 271 (G): CA 45.000 45.000 44.419 0.581 RESID 271 (G): H 8.155 8.155 7.900 0.255 RESID 272 (P): HA 4.010 4.010 4.261 -0.251 RESID 272 (P): CA 64.200 64.200 64.618 -0.418 RESID 272 (P): CB 31.512 31.512 32.131 -0.619 RESID 273 (Y): N 110.250 110.250 114.628 -4.378 RESID 273 (Y): HA 5.070 5.070 4.938 0.132 RESID 273 (Y): C 175.700 175.700 174.723 0.977 RESID 273 (Y): CA 56.500 56.500 56.542 -0.042 RESID 273 (Y): CB 39.900 39.900 39.815 0.085 RESID 273 (Y): H 8.286 8.286 8.146 0.140 RESID 274 (T): N 109.652 109.652 114.356 -4.704 RESID 274 (T): HA 5.990 5.990 5.586 0.404 RESID 274 (T): C 175.400 175.400 173.699 1.701 RESID 274 (T): CA 59.500 59.500 60.259 -0.759 RESID 274 (T): CB 73.400 73.400 71.311 2.089 RESID 274 (T): H 7.322 7.322 7.239 0.083 RESID 275 (F): N 117.511 117.511 124.661 -7.150 RESID 275 (F): HA 5.230 5.230 5.771 -0.541 RESID 275 (F): C 171.600 171.600 172.867 -1.267 RESID 275 (F): CA 56.600 56.600 54.321 2.279 RESID 275 (F): CB 41.400 41.400 42.832 -1.432 RESID 275 (F): H 8.450 8.450 9.513 -1.063 RESID 276 (S): N 116.875 116.875 115.221 1.654 RESID 276 (S): HA 5.750 5.750 5.759 -0.009 RESID 276 (S): C 175.000 175.000 173.408 1.592 RESID 276 (S): CA 56.400 56.400 56.319 0.081 RESID 276 (S): CB 66.700 66.700 65.783 0.917 RESID 276 (S): H 10.234 10.234 9.063 1.171 RESID 277 (I): N 112.382 112.382 114.801 -2.419 RESID 277 (I): HA 4.880 4.880 4.768 0.112 RESID 277 (I): C 174.700 174.700 176.560 -1.860 RESID 277 (I): CA 59.900 59.900 59.146 0.754 RESID 277 (I): CB 39.400 39.400 41.881 -2.481 RESID 277 (I): H 8.372 8.372 8.959 -0.587 RESID 278 (C): N 117.170 117.170 118.360 -1.190 RESID 278 (C): HA 4.870 4.870 3.932 0.938 RESID 278 (C): C 172.700 172.700 174.705 -2.005 RESID 278 (C): CA 56.100 56.100 61.863 -5.763 RESID 278 (C): CB 30.859 30.859 27.057 3.802 RESID 278 (C): H 6.890 6.890 9.164 -2.274 RESID 279 (D): N 117.241 117.241 119.462 -2.221 RESID 279 (D): HA 4.680 4.680 4.871 -0.191 RESID 279 (D): C 177.200 177.200 176.373 0.827 RESID 279 (D): CA 55.700 55.700 53.389 2.311 RESID 279 (D): CB 40.000 40.000 42.129 -2.129 RESID 279 (D): H 8.387 8.387 7.681 0.706 RESID 280 (T): N 121.511 121.511 117.778 3.733 RESID 280 (T): HA 3.270 3.270 3.444 -0.174 RESID 280 (T): C 176.400 176.400 175.721 0.679 RESID 280 (T): CA 60.300 60.300 64.477 -4.177 RESID 280 (T): CB 68.600 68.600 68.915 -0.315 RESID 280 (T): H 8.845 8.845 8.576 0.269 RESID 281 (S): N 118.311 118.311 116.096 2.215 RESID 281 (S): HA 4.290 4.290 4.221 0.069 RESID 281 (S): C 174.300 174.300 175.180 -0.880 RESID 281 (S): CA 62.900 62.900 61.166 1.734 RESID 281 (S): CB 63.000 63.000 62.852 0.148 RESID 281 (S): H 8.302 8.302 8.715 -0.413 RESID 282 (N): N 116.341 116.341 117.044 -0.703 RESID 282 (N): HA 5.020 5.020 4.578 0.442 RESID 282 (N): C 175.700 175.700 175.370 0.330 RESID 282 (N): CA 52.300 52.300 53.776 -1.476 RESID 282 (N): CB 39.100 39.100 38.411 0.689 RESID 282 (N): H 8.177 8.177 7.600 0.577 RESID 283 (F): N 121.126 121.126 118.728 2.398 RESID 283 (F): HA 4.760 4.760 4.858 -0.098 RESID 283 (F): C 174.800 174.800 175.731 -0.931 RESID 283 (F): CA 53.000 53.000 59.326 -6.326 RESID 283 (F): CB 37.747 37.747 40.116 -2.369 RESID 283 (F): H 7.602 7.602 7.489 0.113 RESID 284 (S): N 115.267 115.267 111.702 3.565 RESID 284 (S): HA 4.540 4.540 4.471 0.069 RESID 284 (S): C 172.200 172.200 172.378 -0.178 RESID 284 (S): CA 59.200 59.200 58.119 1.081 RESID 284 (S): CB 63.800 63.800 63.952 -0.152 RESID 284 (S): H 8.080 8.080 8.131 -0.051 RESID 285 (D): N 117.352 117.352 122.172 -4.820 RESID 285 (D): HA 4.130 4.130 4.837 -0.707 RESID 285 (D): C 176.100 176.100 174.774 1.326 RESID 285 (D): CA 55.700 55.700 53.138 2.562 RESID 285 (D): CB 40.700 40.700 42.202 -1.502 RESID 285 (D): H 7.902 7.902 8.548 -0.646 RESID 286 (Y): N 121.600 121.600 125.723 -4.123 RESID 286 (Y): HA 3.870 3.870 4.550 -0.680 RESID 286 (Y): C 175.100 175.100 174.596 0.504 RESID 286 (Y): CA 61.200 61.200 59.374 1.826 RESID 286 (Y): CB 39.900 39.900 38.896 1.004 RESID 286 (Y): H 9.200 9.200 8.568 0.632 RESID 287 (I): N 126.000 126.000 127.853 -1.853 RESID 287 (I): HA 4.040 4.040 3.927 0.113 RESID 287 (I): C 173.800 173.800 174.934 -1.134 RESID 287 (I): CA 63.100 63.100 62.216 0.884 RESID 287 (I): CB 40.982 40.982 39.545 1.437 RESID 287 (I): H 7.180 7.180 8.397 -1.217 RESID 288 (R): N 111.075 111.075 114.137 -3.062 RESID 288 (R): HA 4.510 4.510 4.512 -0.002 RESID 288 (R): C 173.800 173.800 175.340 -1.540 RESID 288 (R): CA 56.000 56.000 54.748 1.252 RESID 288 (R): CB 31.000 31.000 32.394 -1.394 RESID 288 (R): H 6.310 6.310 7.046 -0.736 RESID 289 (G): N 105.011 105.011 108.192 -3.181 RESID 289 (G): C 174.000 174.000 173.628 0.372 RESID 289 (G): CA 44.900 44.900 45.126 -0.226 RESID 289 (G): H 8.540 8.540 8.578 -0.038 RESID 290 (G): N 105.652 105.652 108.427 -2.775 RESID 290 (G): C 173.400 173.400 173.035 0.365 RESID 290 (G): CA 44.600 44.600 44.767 -0.167 RESID 290 (G): H 8.172 8.172 8.019 0.153 RESID 291 (I): N 126.175 126.175 125.524 0.651 RESID 291 (I): HA 4.930 4.930 5.028 -0.098 RESID 291 (I): C 175.400 175.400 174.082 1.318 RESID 291 (I): CA 60.500 60.500 60.253 0.247 RESID 291 (I): CB 40.912 40.912 41.710 -0.798 RESID 291 (I): H 9.396 9.396 9.310 0.086 RESID 292 (V): N 127.800 127.800 126.715 1.085 RESID 292 (V): HA 4.960 4.960 5.062 -0.102 RESID 292 (V): C 173.100 173.100 173.822 -0.722 RESID 292 (V): CA 57.800 57.800 59.119 -1.319 RESID 292 (V): CB 34.350 34.350 35.310 -0.960 RESID 292 (V): H 9.432 9.432 9.029 0.403 RESID 293 (S): N 120.970 120.970 123.283 -2.313 RESID 293 (S): HA 5.380 5.380 5.703 -0.323 RESID 293 (S): C 173.300 173.300 173.323 -0.023 RESID 293 (S): CA 56.700 56.700 57.118 -0.418 RESID 293 (S): CB 66.000 66.000 66.931 -0.931 RESID 293 (S): H 8.620 8.620 9.214 -0.594 RESID 294 (Q): N 122.400 122.400 122.111 0.289 RESID 294 (Q): HA 4.250 4.250 4.567 -0.317 RESID 294 (Q): C 175.600 175.600 175.602 -0.002 RESID 294 (Q): CA 56.200 56.200 55.212 0.989 RESID 294 (Q): CB 30.700 30.700 29.684 1.016 RESID 294 (Q): H 8.400 8.400 9.197 -0.797 RESID 295 (V): N 124.450 124.450 124.109 0.341 RESID 295 (V): HA 4.110 4.110 4.204 -0.094 RESID 295 (V): C 175.500 175.500 174.935 0.565 RESID 295 (V): CA 61.400 61.400 60.791 0.609 RESID 295 (V): CB 33.600 33.600 34.033 -0.433 RESID 295 (V): H 8.584 8.584 9.379 -0.795 RESID 296 (K): N 126.326 126.326 127.521 -1.195 RESID 296 (K): HA 4.350 4.350 4.356 -0.006 RESID 296 (K): C 175.800 175.800 175.865 -0.065 RESID 296 (K): CA 55.700 55.700 54.840 0.860 RESID 296 (K): CB 32.300 32.300 31.436 0.864 RESID 296 (K): H 8.504 8.504 8.530 -0.026 RESID 297 (V): N 123.000 123.000 122.736 0.264 RESID 297 (V): HA 4.280 4.280 4.424 -0.144 RESID 297 (V): CA 59.500 59.500 58.203 1.297 RESID 297 (V): CB 32.600 32.600 31.545 1.055 RESID 297 (V): H 8.033 8.033 7.981 0.052 RESID 298 (P): HA 4.310 4.310 4.422 -0.112 RESID 298 (P): C 176.600 176.600 176.048 0.552 RESID 298 (P): CA 63.100 63.100 63.241 -0.141 RESID 298 (P): CB 32.100 32.100 32.219 -0.119 RESID 299 (K): N 121.600 121.600 123.587 -1.987 RESID 299 (K): HA 4.300 4.300 4.432 -0.132 RESID 299 (K): CA 56.300 56.300 55.233 1.067 RESID 299 (K): CB 32.167 32.167 33.764 -1.597 RESID 299 (K): H 8.270 8.270 8.293 -0.023 RESID 300 (K): N 121.600 121.600 121.851 -0.251 RESID 300 (K): HA 4.300 4.300 4.186 0.114 RESID 300 (K): C 176.300 176.300 176.824 -0.524 RESID 300 (K): CA 56.200 56.200 56.484 -0.284 RESID 300 (K): CB 33.200 33.200 32.541 0.659 RESID 300 (K): H 8.270 8.270 8.513 -0.243 RESID 301 (I): N 122.500 122.500 124.932 -2.432 RESID 301 (I): HA 4.930 4.930 4.008 0.922 RESID 301 (I): CA 60.900 60.900 61.820 -0.920 RESID 301 (I): CB 41.035 41.035 37.820 3.215 RESID 301 (I): H 8.140 8.140 8.361 -0.221 RESID 302 (S): N 114.296 114.296 124.002 -9.706 RESID 302 (S): HA 4.408 4.408 4.528 -0.120 RESID 302 (S): C 173.000 173.000 173.410 -0.410 RESID 302 (S): CA 58.200 58.200 58.288 -0.089 RESID 302 (S): CB 63.887 63.887 63.928 -0.041 RESID 302 (S): H 8.269 8.269 8.529 -0.260 RESID 303 (F): N 123.025 123.025 116.942 6.083 RESID 303 (F): HA 4.656 4.656 4.756 -0.100 RESID 303 (F): CA 52.700 52.700 56.361 -3.660 RESID 303 (F): CB 39.427 39.427 40.437 -1.010 RESID 303 (F): H 7.998 7.998 7.192 0.806 RESID 304 (K): HA 4.290 4.290 4.304 -0.014 RESID 304 (K): C 176.000 176.000 176.581 -0.581 RESID 304 (K): CA 56.200 56.200 56.382 -0.182 RESID 304 (K): CB 33.300 33.300 32.279 1.021 RESID 305 (S): N 117.130 117.130 117.311 -0.181 RESID 305 (S): HA 4.410 4.410 4.360 0.050 RESID 305 (S): C 173.900 173.900 175.331 -1.431 RESID 305 (S): CA 58.100 58.100 57.794 0.306 RESID 305 (S): CB 63.900 63.900 63.811 0.089 RESID 305 (S): H 8.168 8.168 8.192 -0.024 RESID 306 (L): N 125.211 125.211 123.940 1.271 RESID 306 (L): HA 4.600 4.600 4.301 0.299 RESID 306 (L): CA 53.200 53.200 54.283 -1.083 RESID 306 (L): CB 41.873 41.873 42.022 -0.149 RESID 306 (L): H 8.214 8.214 8.705 -0.491 RESID 307 (P): HA 4.380 4.380 4.497 -0.117 RESID 307 (P): C 176.700 176.700 176.510 0.190 RESID 307 (P): CA 63.200 63.200 62.392 0.808 RESID 307 (P): CB 32.000 32.000 30.677 1.323 RESID 308 (A): N 123.975 123.975 130.345 -6.370 RESID 308 (A): HA 4.260 4.260 4.258 0.002 RESID 308 (A): C 177.900 177.900 177.242 0.658 RESID 308 (A): CA 52.800 52.800 51.785 1.015 RESID 308 (A): CB 19.200 19.200 17.708 1.492 RESID 308 (A): H 8.318 8.318 8.148 0.170 RESID 309 (S): N 114.167 114.167 116.908 -2.741 RESID 309 (S): HA 4.380 4.380 4.451 -0.071 RESID 309 (S): C 174.300 174.300 173.934 0.366 RESID 309 (S): CA 58.200 58.200 58.336 -0.136 RESID 309 (S): CB 63.800 63.800 64.288 -0.488 RESID 309 (S): H 8.150 8.150 8.510 -0.360 RESID 310 (L): N 123.985 123.985 122.103 1.882 RESID 310 (L): HA 4.400 4.400 4.490 -0.090 RESID 310 (L): C 176.900 176.900 176.858 0.042 RESID 310 (L): CA 55.300 55.300 54.935 0.365 RESID 310 (L): CB 42.312 42.312 42.206 0.106 RESID 310 (L): H 8.185 8.185 8.357 -0.172 RESID 311 (V): N 120.941 120.941 123.553 -2.612 RESID 311 (V): HA 4.130 4.130 4.180 -0.050 RESID 311 (V): C 175.100 175.100 175.362 -0.262 RESID 311 (V): CA 62.200 62.200 61.884 0.316 RESID 311 (V): CB 32.900 32.900 33.323 -0.423 RESID 311 (V): H 7.989 7.989 8.252 -0.263 N HA C CA CB H RESID 203 (G): -0.323 ----- 0.250 0.456 ----- -0.431 RESID 204 (E): 1.195 0.164 -1.188 -1.789 0.758 0.083 RESID 205 (E): 2.426 0.075 0.143 -0.972 0.513 0.009 RESID 206 (M): 0.704 -0.063 -0.221 0.007 0.861 0.364 RESID 207 (V): -1.969 -0.297 1.850 1.362 2.584 -0.235 RESID 208 (L): 1.444 -0.354 -0.708 1.214 0.621 0.714 RESID 209 (T): -0.172 0.269 -0.766 -2.706 0.444 -0.585 RESID 210 (D): 3.170 0.044 1.170 -0.181 -0.179 0.153 RESID 211 (S): 1.021 -0.155 1.260 1.303 -2.022 0.079 RESID 212 (N): 1.491 0.149 -0.116 -0.601 -0.102 0.074 RESID 213 (G): 2.052 ----- 0.414 0.769 ----- -0.103 RESID 214 (E): 0.529 0.009 -0.773 0.285 0.136 0.069 RESID 215 (Q): 1.514 0.401 ----- -1.802 0.416 -0.037 RESID 216 (P): ----- 0.025 0.403 0.401 0.408 ----- RESID 217 (L): 0.074 0.131 0.157 -0.326 1.157 0.010 RESID 218 (S): -6.089 0.043 0.154 0.399 0.625 0.055 RESID 219 (A): -1.010 0.002 -0.063 0.686 0.794 0.095 RESID 220 (M): -1.302 0.437 0.280 -1.646 -0.381 0.077 RESID 221 (V): -2.051 -0.051 -0.311 0.659 2.213 -0.830 RESID 222 (S): -4.178 0.173 -0.325 -2.252 1.240 0.299 RESID 223 (M): 3.187 -0.065 -0.413 0.583 -3.488 -0.289 RESID 224 (V): -0.934 0.324 -0.031 1.760 -0.052 -1.551 RESID 225 (T): -3.183 -0.184 -1.123 -0.246 0.732 -0.610 RESID 226 (K): -4.772 0.024 -1.042 -1.865 0.351 -0.528 RESID 227 (D): 1.199 -0.332 -1.133 -0.431 -1.655 -0.880 RESID 228 (N): -4.630 0.188 ----- -2.525 -0.910 0.433 RESID 229 (P): ----- -0.525 -0.617 0.656 2.329 ----- RESID 230 (G): -3.535 ----- 0.115 1.940 ----- -0.306 RESID 231 (V): -2.978 -1.371 1.495 3.386 -1.969 -0.887 RESID 232 (V): 5.980 -0.653 0.390 1.408 -3.557 -0.373 RESID 233 (T): 1.152 -0.565 0.389 -0.331 -0.373 -0.299 RESID 234 (C): 2.549 0.093 -0.166 1.198 -0.826 -0.140 RESID 235 (L): -1.427 -0.209 -0.338 0.343 0.326 -0.682 RESID 236 (D): -5.282 1.706 -1.554 -0.721 -0.137 -0.030 RESID 237 (E): -4.929 -0.491 -0.520 -0.352 -0.890 -0.774 RESID 238 (A): -2.109 0.014 -0.514 0.715 0.550 -0.018 RESID 239 (R): -5.049 -0.206 1.189 -0.343 -1.074 -0.346 RESID 240 (H): 2.108 -0.109 0.329 1.629 -0.335 -0.715 RESID 241 (G): -0.236 ----- 0.471 0.496 ----- 0.541 RESID 242 (F): 3.922 -0.269 -0.203 -2.074 -0.920 2.247 RESID 243 (E): -1.088 0.033 0.049 0.620 -0.370 0.273 RESID 244 (T): 3.925 -0.313 -0.172 1.004 0.563 0.362 RESID 245 (G): 0.884 ----- 0.702 -0.482 ----- -0.636 RESID 246 (D): 0.314 -0.185 -0.635 1.434 -1.158 0.185 RESID 247 (F): -0.369 -0.133 1.214 -0.374 0.142 0.379 RESID 248 (V): -6.168 0.262 1.080 -1.216 0.497 -0.313 RESID 249 (S): -3.336 -0.246 -0.802 -0.407 -0.794 -0.380 RESID 250 (F): -1.305 0.155 -0.930 0.239 1.265 -0.152 RESID 251 (S): -2.346 -0.055 -0.325 0.267 0.089 -0.522 RESID 252 (E): -6.018 -0.198 -0.337 0.082 0.206 -0.034 RESID 253 (V): 1.894 -0.709 1.756 2.573 0.032 0.523 RESID 254 (Q): -2.122 -0.019 1.758 -0.229 -1.544 -0.509 RESID 255 (G): 5.004 ----- 0.503 0.389 ----- 0.693 RESID 256 (M): 3.252 -0.182 0.009 0.516 3.027 -1.459 RESID 257 (I): -5.321 -0.335 1.118 0.578 -0.568 -0.928 RESID 258 (Q): 0.651 -0.406 0.354 0.591 -4.381 0.424 RESID 259 (L): -5.225 0.354 -0.988 -1.396 1.024 -0.397 RESID 260 (N): -2.169 -0.117 0.024 -0.988 -0.643 -0.468 RESID 261 (G): 5.420 ----- 1.345 1.512 ----- 0.631 RESID 262 (C): -3.899 -0.222 0.893 1.119 -1.206 -0.130 RESID 263 (Q): -3.903 0.041 ----- -0.045 -0.462 0.186 RESID 264 (P): ----- -0.237 -0.398 0.798 -0.279 ----- RESID 265 (M): 3.862 -0.163 -1.194 1.313 0.216 0.151 RESID 266 (E): 3.133 0.099 2.406 -0.346 0.731 -0.141 RESID 267 (I): -1.864 0.576 3.241 0.868 -0.384 -0.703 RESID 268 (K): -0.658 -0.030 0.480 1.377 -1.806 -0.550 RESID 269 (V): 3.075 -0.441 0.089 2.972 0.581 0.266 RESID 270 (L): 0.857 0.406 -1.408 -1.350 1.130 -0.421 RESID 271 (G): 5.671 ----- ----- 0.581 ----- 0.255 RESID 272 (P): ----- -0.251 ----- -0.418 -0.619 ----- RESID 273 (Y): -4.378 0.132 0.977 -0.042 0.085 0.140 RESID 274 (T): -4.704 0.404 1.701 -0.759 2.089 0.083 RESID 275 (F): -7.150 -0.541 -1.267 2.279 -1.432 -1.063 RESID 276 (S): 1.654 -0.009 1.592 0.081 0.917 1.171 RESID 277 (I): -2.419 0.112 -1.860 0.754 -2.481 -0.587 RESID 278 (C): -1.190 0.938 -2.005 -5.763 3.802 -2.274 RESID 279 (D): -2.221 -0.191 0.827 2.311 -2.129 0.706 RESID 280 (T): 3.733 -0.174 0.679 -4.177 -0.315 0.269 RESID 281 (S): 2.215 0.069 -0.880 1.734 0.148 -0.413 RESID 282 (N): -0.703 0.442 0.330 -1.476 0.689 0.577 RESID 283 (F): 2.398 -0.098 -0.931 -6.326 -2.369 0.113 RESID 284 (S): 3.565 0.069 -0.178 1.081 -0.152 -0.051 RESID 285 (D): -4.820 -0.707 1.326 2.562 -1.502 -0.646 RESID 286 (Y): -4.123 -0.680 0.504 1.826 1.004 0.632 RESID 287 (I): -1.853 0.113 -1.134 0.884 1.437 -1.217 RESID 288 (R): -3.062 -0.002 -1.540 1.252 -1.394 -0.736 RESID 289 (G): -3.181 ----- 0.372 -0.226 ----- -0.038 RESID 290 (G): -2.775 ----- 0.365 -0.167 ----- 0.153 RESID 291 (I): 0.651 -0.098 1.318 0.247 -0.798 0.086 RESID 292 (V): 1.085 -0.102 -0.722 -1.319 -0.960 0.403 RESID 293 (S): -2.313 -0.323 -0.023 -0.418 -0.931 -0.594 RESID 294 (Q): 0.289 -0.317 -0.002 0.989 1.016 -0.797 RESID 295 (V): 0.341 -0.094 0.565 0.609 -0.433 -0.795 RESID 296 (K): -1.195 -0.006 -0.065 0.860 0.864 -0.026 RESID 297 (V): 0.264 -0.144 ----- 1.297 1.055 0.052 RESID 298 (P): ----- -0.112 0.552 -0.141 -0.119 ----- RESID 299 (K): -1.987 -0.132 ----- 1.067 -1.597 -0.023 RESID 300 (K): -0.251 0.114 -0.524 -0.284 0.659 -0.243 RESID 301 (I): -2.432 0.922 ----- -0.920 3.215 -0.221 RESID 302 (S): -9.706 -0.120 -0.410 -0.089 -0.041 -0.260 RESID 303 (F): 6.083 -0.100 ----- -3.660 -1.010 0.806 RESID 304 (K): ----- -0.014 -0.581 -0.182 1.021 ----- RESID 305 (S): -0.181 0.050 -1.431 0.306 0.089 -0.024 RESID 306 (L): 1.271 0.299 ----- -1.083 -0.149 -0.491 RESID 307 (P): ----- -0.117 0.190 0.808 1.323 ----- RESID 308 (A): -6.370 0.002 0.658 1.015 1.492 0.170 RESID 309 (S): -2.741 -0.071 0.366 -0.136 -0.488 -0.360 RESID 310 (L): 1.882 -0.090 0.042 0.365 0.106 -0.172 RESID 311 (V): -2.612 -0.050 -0.262 0.316 -0.423 -0.263 DATA CS_STAT_INFO N RMS: 3.272 ppm Count: 103 Average Difference: 0.733 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 120 Average Difference: 0.017 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 100 Average Difference: -0.067 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.518 ppm Count: 110 Average Difference: -0.073 +/- 1.523 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 100 Average Difference: 0.052 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 103 Average Difference: 0.144 +/- 0.584 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 117.898 2.401 RESID 202 (F): HA 4.610 4.610 5.034 -0.424 RESID 202 (F): C 176.200 176.200 174.509 1.691 RESID 202 (F): CA 57.800 57.800 57.004 0.796 RESID 202 (F): CB 39.500 39.500 40.724 -1.224 RESID 202 (F): H 8.290 8.290 7.448 0.842 RESID 203 (G): N 110.325 110.325 108.182 2.143 RESID 203 (G): C 174.300 174.300 175.276 -0.976 RESID 203 (G): CA 45.400 45.400 45.310 0.090 RESID 203 (G): H 8.264 8.264 8.654 -0.390 RESID 204 (E): N 120.500 120.500 120.612 -0.112 RESID 204 (E): HA 4.280 4.280 4.035 0.245 RESID 204 (E): C 176.500 176.500 178.485 -1.985 RESID 204 (E): CA 56.600 56.600 59.048 -2.449 RESID 204 (E): CB 30.500 30.500 29.029 1.472 RESID 204 (E): H 8.390 8.390 9.122 -0.732 RESID 205 (E): N 121.326 121.326 118.385 2.941 RESID 205 (E): HA 4.230 4.230 4.139 0.091 RESID 205 (E): C 176.300 176.300 177.805 -1.505 RESID 205 (E): CA 56.700 56.700 58.451 -1.751 RESID 205 (E): CB 30.200 30.200 29.722 0.478 RESID 205 (E): H 8.510 8.510 8.447 0.063 RESID 206 (M): N 121.575 121.575 120.031 1.544 RESID 206 (M): HA 4.430 4.430 4.568 -0.138 RESID 206 (M): C 175.700 175.700 174.720 0.980 RESID 206 (M): CA 55.600 55.600 54.671 0.929 RESID 206 (M): CB 33.000 33.000 32.675 0.325 RESID 206 (M): H 8.280 8.280 8.196 0.084 RESID 207 (V): N 122.300 122.300 123.424 -1.124 RESID 207 (V): HA 4.090 4.090 4.287 -0.197 RESID 207 (V): C 175.900 175.900 174.804 1.096 RESID 207 (V): CA 62.300 62.300 60.731 1.569 RESID 207 (V): CB 32.800 32.800 32.942 -0.142 RESID 207 (V): H 8.130 8.130 8.154 -0.024 RESID 208 (L): N 126.441 126.441 130.560 -4.119 RESID 208 (L): HA 4.450 4.450 4.585 -0.135 RESID 208 (L): C 177.300 177.300 177.179 0.121 RESID 208 (L): CA 55.000 55.000 54.867 0.133 RESID 208 (L): CB 42.400 42.400 40.211 2.189 RESID 208 (L): H 8.362 8.362 8.744 -0.382 RESID 209 (T): N 114.752 114.752 113.774 0.978 RESID 209 (T): HA 4.350 4.350 4.465 -0.115 RESID 209 (T): C 174.200 174.200 175.121 -0.921 RESID 209 (T): CA 61.600 61.600 62.546 -0.946 RESID 209 (T): CB 69.925 69.925 69.390 0.535 RESID 209 (T): H 8.087 8.087 8.189 -0.102 RESID 210 (D): N 122.500 122.500 122.168 0.332 RESID 210 (D): HA 4.640 4.640 4.783 -0.143 RESID 210 (D): C 176.500 176.500 175.526 0.974 RESID 210 (D): CA 54.300 54.300 53.466 0.834 RESID 210 (D): CB 41.400 41.400 40.603 0.797 RESID 210 (D): H 8.324 8.324 8.167 0.157 RESID 211 (S): N 116.300 116.300 115.062 1.238 RESID 211 (S): HA 4.430 4.430 4.127 0.303 RESID 211 (S): C 174.700 174.700 173.967 0.733 RESID 211 (S): CA 58.600 58.600 58.682 -0.082 RESID 211 (S): CB 63.700 63.700 63.695 0.005 RESID 211 (S): H 8.295 8.295 8.055 0.240 RESID 212 (N): N 120.626 120.626 121.698 -1.072 RESID 212 (N): HA 4.730 4.730 4.650 0.080 RESID 212 (N): C 175.800 175.800 176.900 -1.100 RESID 212 (N): CA 53.600 53.600 53.431 0.169 RESID 212 (N): CB 39.000 39.000 39.090 -0.090 RESID 212 (N): H 8.500 8.500 8.276 0.224 RESID 213 (G): N 108.767 108.767 112.548 -3.781 RESID 213 (G): C 174.100 174.100 174.570 -0.470 RESID 213 (G): CA 45.400 45.400 45.347 0.053 RESID 213 (G): H 8.278 8.278 8.565 -0.287 RESID 214 (E): N 120.375 120.375 119.608 0.767 RESID 214 (E): HA 4.270 4.270 4.124 0.146 RESID 214 (E): C 176.300 176.300 176.543 -0.243 RESID 214 (E): CA 56.400 56.400 56.526 -0.126 RESID 214 (E): CB 30.500 30.500 30.140 0.360 RESID 214 (E): H 8.207 8.207 8.243 -0.036 RESID 215 (Q): N 122.350 122.350 125.640 -3.290 RESID 215 (Q): HA 4.590 4.590 4.401 0.189 RESID 215 (Q): CA 53.600 53.600 54.643 -1.043 RESID 215 (Q): CB 28.870 28.870 29.107 -0.237 RESID 215 (Q): H 8.410 8.410 8.298 0.112 RESID 216 (P): HA 4.430 4.430 4.283 0.147 RESID 216 (P): C 176.700 176.700 176.320 0.380 RESID 216 (P): CA 62.800 62.800 63.026 -0.226 RESID 216 (P): CB 32.700 32.700 32.010 0.691 RESID 217 (L): N 124.300 124.300 125.376 -1.076 RESID 217 (L): HA 4.500 4.500 4.201 0.299 RESID 217 (L): C 176.200 176.200 176.779 -0.579 RESID 217 (L): CA 55.300 55.300 56.327 -1.027 RESID 217 (L): CB 42.980 42.980 41.008 1.972 RESID 217 (L): H 8.570 8.570 8.792 -0.222 RESID 218 (S): N 115.300 115.300 121.807 -6.507 RESID 218 (S): HA 5.790 5.790 5.732 0.058 RESID 218 (S): C 172.900 172.900 173.302 -0.402 RESID 218 (S): CA 57.200 57.200 57.252 -0.052 RESID 218 (S): CB 67.300 67.300 66.774 0.526 RESID 218 (S): H 8.260 8.260 8.522 -0.262 RESID 219 (A): N 123.275 123.275 126.422 -3.147 RESID 219 (A): HA 4.780 4.780 4.801 -0.021 RESID 219 (A): C 175.300 175.300 175.498 -0.198 RESID 219 (A): CA 51.200 51.200 50.915 0.285 RESID 219 (A): CB 22.900 22.900 22.179 0.721 RESID 219 (A): H 9.353 9.353 9.344 0.009 RESID 220 (M): N 118.970 118.970 121.432 -2.462 RESID 220 (M): HA 5.080 5.080 4.513 0.567 RESID 220 (M): C 176.300 176.300 175.836 0.464 RESID 220 (M): CA 54.700 54.700 54.878 -0.178 RESID 220 (M): CB 32.900 32.900 33.225 -0.325 RESID 220 (M): H 8.748 8.748 8.724 0.024 RESID 221 (V): N 124.211 124.211 127.532 -3.321 RESID 221 (V): HA 3.920 3.920 3.899 0.021 RESID 221 (V): C 175.100 175.100 174.990 0.110 RESID 221 (V): CA 64.000 64.000 63.890 0.110 RESID 221 (V): CB 33.500 33.500 31.797 1.702 RESID 221 (V): H 8.114 8.114 8.919 -0.805 RESID 222 (S): N 119.075 119.075 122.793 -3.718 RESID 222 (S): HA 4.720 4.720 4.455 0.265 RESID 222 (S): C 173.600 173.600 174.050 -0.450 RESID 222 (S): CA 58.200 58.200 60.896 -2.696 RESID 222 (S): CB 65.700 65.700 64.106 1.594 RESID 222 (S): H 9.344 9.344 8.900 0.444 RESID 223 (M): N 119.367 119.367 115.583 3.784 RESID 223 (M): HA 4.040 4.040 4.309 -0.269 RESID 223 (M): C 173.100 173.100 173.515 -0.415 RESID 223 (M): CA 55.100 55.100 54.603 0.497 RESID 223 (M): CB 32.700 32.700 36.110 -3.410 RESID 223 (M): H 7.450 7.450 7.666 -0.216 RESID 224 (V): N 121.000 121.000 121.522 -0.522 RESID 224 (V): HA 4.650 4.650 4.312 0.338 RESID 224 (V): C 175.600 175.600 175.848 -0.248 RESID 224 (V): CA 61.900 61.900 59.842 2.058 RESID 224 (V): CB 34.491 34.491 34.002 0.489 RESID 224 (V): H 5.910 5.910 7.436 -1.526 RESID 225 (T): N 115.726 115.726 119.560 -3.834 RESID 225 (T): HA 4.250 4.250 4.468 -0.218 RESID 225 (T): C 173.600 173.600 174.410 -0.810 RESID 225 (T): CA 60.900 60.900 61.324 -0.424 RESID 225 (T): CB 70.700 70.700 69.745 0.955 RESID 225 (T): H 8.435 8.435 9.105 -0.670 RESID 226 (K): N 122.675 122.675 128.463 -5.788 RESID 226 (K): HA 4.290 4.290 4.203 0.087 RESID 226 (K): C 174.200 174.200 175.279 -1.079 RESID 226 (K): CA 54.700 54.700 56.976 -2.276 RESID 226 (K): CB 32.100 32.100 32.111 -0.012 RESID 226 (K): H 8.286 8.286 8.827 -0.541 RESID 227 (D): N 123.841 123.841 124.900 -1.059 RESID 227 (D): HA 4.400 4.400 4.769 -0.369 RESID 227 (D): C 172.100 172.100 173.340 -1.240 RESID 227 (D): CA 52.800 52.800 53.038 -0.238 RESID 227 (D): CB 43.400 43.400 45.020 -1.619 RESID 227 (D): H 8.387 8.387 9.323 -0.936 RESID 228 (N): N 113.926 113.926 118.720 -4.794 RESID 228 (N): HA 5.290 5.290 5.301 -0.011 RESID 228 (N): CA 48.600 48.600 50.321 -1.721 RESID 228 (N): CB 39.500 39.500 40.035 -0.535 RESID 228 (N): H 8.812 8.812 8.304 0.508 RESID 229 (P): HA 4.680 4.680 5.108 -0.428 RESID 229 (P): C 175.700 175.700 176.133 -0.433 RESID 229 (P): CA 63.500 63.500 62.682 0.818 RESID 229 (P): CB 35.200 35.200 33.034 2.166 RESID 230 (G): N 105.741 105.741 109.287 -3.546 RESID 230 (G): C 173.200 173.200 173.000 0.200 RESID 230 (G): CA 46.500 46.500 44.506 1.994 RESID 230 (G): H 8.480 8.480 8.750 -0.270 RESID 231 (V): N 121.525 121.525 124.519 -2.994 RESID 231 (V): HA 4.220 4.220 5.586 -1.366 RESID 231 (V): C 175.800 175.800 174.227 1.573 RESID 231 (V): CA 62.500 62.500 58.998 3.502 RESID 231 (V): CB 33.400 33.400 35.596 -2.196 RESID 231 (V): H 8.178 8.178 8.508 -0.330 RESID 232 (V): N 131.550 131.550 124.321 7.229 RESID 232 (V): HA 4.510 4.510 5.124 -0.614 RESID 232 (V): C 174.500 174.500 174.318 0.182 RESID 232 (V): CA 60.600 60.600 59.460 1.140 RESID 232 (V): CB 32.477 32.477 36.089 -3.612 RESID 232 (V): H 9.260 9.260 9.623 -0.363 RESID 233 (T): N 121.082 121.082 119.079 2.003 RESID 233 (T): HA 4.920 4.920 5.439 -0.519 RESID 233 (T): C 174.900 174.900 174.476 0.424 RESID 233 (T): CA 61.400 61.400 61.435 -0.035 RESID 233 (T): CB 70.300 70.300 70.902 -0.602 RESID 233 (T): H 8.702 8.702 9.072 -0.370 RESID 234 (C): N 125.711 125.711 122.696 3.015 RESID 234 (C): HA 5.070 5.070 5.035 0.035 RESID 234 (C): C 173.700 173.700 174.726 -1.026 RESID 234 (C): CA 59.200 59.200 57.806 1.394 RESID 234 (C): CB 29.900 29.900 29.570 0.330 RESID 234 (C): H 8.962 8.962 9.200 -0.238 RESID 235 (L): N 122.311 122.311 123.861 -1.550 RESID 235 (L): HA 4.030 4.030 4.218 -0.188 RESID 235 (L): C 177.000 177.000 177.859 -0.859 RESID 235 (L): CA 56.000 56.000 55.492 0.508 RESID 235 (L): CB 43.130 43.130 43.152 -0.022 RESID 235 (L): H 8.213 8.213 8.907 -0.694 RESID 236 (D): N 122.000 122.000 125.475 -3.475 RESID 236 (D): HA 4.020 4.020 3.117 0.903 RESID 236 (D): C 175.600 175.600 177.460 -1.860 RESID 236 (D): CA 55.400 55.400 57.065 -1.665 RESID 236 (D): CB 39.300 39.300 40.527 -1.227 RESID 236 (D): H 8.410 8.410 8.686 -0.276 RESID 237 (E): N 114.911 114.911 119.666 -4.755 RESID 237 (E): HA 3.540 3.540 4.061 -0.521 RESID 237 (E): C 175.400 175.400 176.654 -1.254 RESID 237 (E): CA 57.600 57.600 59.106 -1.506 RESID 237 (E): CB 28.300 28.300 29.132 -0.832 RESID 237 (E): H 7.655 7.655 8.671 -1.016 RESID 238 (A): N 121.026 121.026 123.891 -2.865 RESID 238 (A): HA 4.380 4.380 4.365 0.015 RESID 238 (A): C 176.100 176.100 176.671 -0.571 RESID 238 (A): CA 51.900 51.900 51.694 0.206 RESID 238 (A): CB 20.300 20.300 18.480 1.821 RESID 238 (A): H 7.467 7.467 7.580 -0.113 RESID 239 (R): N 119.941 119.941 126.816 -6.875 RESID 239 (R): HA 4.000 4.000 4.173 -0.173 RESID 239 (R): C 177.500 177.500 176.419 1.081 RESID 239 (R): CA 55.900 55.900 55.010 0.890 RESID 239 (R): CB 29.600 29.600 27.974 1.626 RESID 239 (R): H 8.135 8.135 8.042 0.093 RESID 240 (H): N 120.575 120.575 120.733 -0.158 RESID 240 (H): HA 4.020 4.020 3.900 0.120 RESID 240 (H): C 175.700 175.700 175.762 -0.062 RESID 240 (H): CA 57.300 57.300 56.866 0.434 RESID 240 (H): CB 29.059 29.059 28.524 0.535 RESID 240 (H): H 7.086 7.086 7.943 -0.857 RESID 241 (G): N 106.882 106.882 106.757 0.125 RESID 241 (G): C 175.400 175.400 174.200 1.200 RESID 241 (G): CA 45.600 45.600 44.892 0.709 RESID 241 (G): H 8.028 8.028 7.084 0.944 RESID 242 (F): N 123.975 123.975 120.348 3.627 RESID 242 (F): HA 4.670 4.670 4.660 0.010 RESID 242 (F): C 175.100 175.100 175.254 -0.154 RESID 242 (F): CA 54.200 54.200 56.621 -2.421 RESID 242 (F): CB 39.300 39.300 39.718 -0.418 RESID 242 (F): H 10.751 10.751 8.373 2.378 RESID 243 (E): N 119.167 119.167 120.559 -1.392 RESID 243 (E): HA 4.690 4.690 4.630 0.060 RESID 243 (E): C 175.800 175.800 175.829 -0.029 RESID 243 (E): CA 54.400 54.400 53.657 0.743 RESID 243 (E): CB 33.100 33.100 33.012 0.088 RESID 243 (E): H 8.858 8.858 8.502 0.356 RESID 244 (T): N 120.197 120.197 116.320 3.877 RESID 244 (T): HA 3.760 3.760 4.158 -0.398 RESID 244 (T): C 175.300 175.300 175.636 -0.336 RESID 244 (T): CA 65.700 65.700 65.211 0.489 RESID 244 (T): CB 69.300 69.300 68.761 0.539 RESID 244 (T): H 8.982 8.982 8.521 0.461 RESID 245 (G): N 117.026 117.026 117.071 -0.045 RESID 245 (G): C 174.500 174.500 174.038 0.462 RESID 245 (G): CA 44.477 44.477 44.885 -0.408 RESID 245 (G): H 8.582 8.582 9.246 -0.664 RESID 246 (D): N 121.025 121.025 120.722 0.303 RESID 246 (D): HA 4.510 4.510 4.876 -0.366 RESID 246 (D): C 174.100 174.100 174.627 -0.527 RESID 246 (D): CA 55.300 55.300 53.687 1.613 RESID 246 (D): CB 41.300 41.300 42.919 -1.619 RESID 246 (D): H 7.966 7.966 8.036 -0.070 RESID 247 (F): N 117.867 117.867 117.058 0.809 RESID 247 (F): HA 5.160 5.160 5.469 -0.309 RESID 247 (F): C 176.500 176.500 175.449 1.051 RESID 247 (F): CA 56.300 56.300 56.609 -0.309 RESID 247 (F): CB 41.730 41.730 41.922 -0.192 RESID 247 (F): H 8.770 8.770 8.630 0.140 RESID 248 (V): N 110.667 110.667 118.126 -7.459 RESID 248 (V): HA 5.370 5.370 5.035 0.335 RESID 248 (V): C 175.200 175.200 174.150 1.050 RESID 248 (V): CA 58.000 58.000 58.962 -0.962 RESID 248 (V): CB 35.765 35.765 35.484 0.281 RESID 248 (V): H 8.717 8.717 9.044 -0.327 RESID 249 (S): N 112.426 112.426 116.543 -4.117 RESID 249 (S): HA 4.740 4.740 4.901 -0.161 RESID 249 (S): C 172.500 172.500 172.985 -0.485 RESID 249 (S): CA 56.500 56.500 57.068 -0.568 RESID 249 (S): CB 65.700 65.700 66.242 -0.542 RESID 249 (S): H 8.447 8.447 8.874 -0.427 RESID 250 (F): N 119.556 119.556 121.287 -1.731 RESID 250 (F): HA 5.740 5.740 5.401 0.339 RESID 250 (F): C 175.400 175.400 176.053 -0.653 RESID 250 (F): CA 57.100 57.100 57.080 0.021 RESID 250 (F): CB 43.600 43.600 42.536 1.063 RESID 250 (F): H 8.497 8.497 8.348 0.149 RESID 251 (S): N 113.070 113.070 116.970 -3.900 RESID 251 (S): HA 4.790 4.790 4.964 -0.174 RESID 251 (S): C 173.300 173.300 173.747 -0.447 RESID 251 (S): CA 57.900 57.900 57.263 0.637 RESID 251 (S): CB 66.300 66.300 66.164 0.136 RESID 251 (S): H 8.840 8.840 9.418 -0.578 RESID 252 (E): N 112.900 112.900 119.034 -6.134 RESID 252 (E): HA 3.800 3.800 3.986 -0.186 RESID 252 (E): C 175.100 175.100 175.137 -0.037 RESID 252 (E): CA 57.900 57.900 57.898 0.002 RESID 252 (E): CB 27.500 27.500 27.113 0.387 RESID 252 (E): H 8.844 8.844 8.946 -0.102 RESID 253 (V): N 121.850 121.850 119.579 2.271 RESID 253 (V): HA 3.430 3.430 4.045 -0.615 RESID 253 (V): C 177.600 177.600 175.444 2.156 RESID 253 (V): CA 65.300 65.300 62.929 2.371 RESID 253 (V): CB 31.700 31.700 32.731 -1.031 RESID 253 (V): H 9.496 9.496 8.756 0.740 RESID 254 (Q): N 124.200 124.200 125.604 -1.404 RESID 254 (Q): HA 4.500 4.500 4.487 0.013 RESID 254 (Q): C 178.100 178.100 176.591 1.509 RESID 254 (Q): CA 54.800 54.800 54.390 0.410 RESID 254 (Q): CB 28.900 28.900 30.236 -1.336 RESID 254 (Q): H 8.332 8.332 8.680 -0.348 RESID 255 (G): N 116.625 116.625 110.643 5.982 RESID 255 (G): C 175.200 175.200 174.951 0.249 RESID 255 (G): CA 46.500 46.500 46.259 0.241 RESID 255 (G): H 9.548 9.548 8.740 0.808 RESID 256 (M): N 127.475 127.475 124.746 2.729 RESID 256 (M): HA 4.440 4.440 4.570 -0.130 RESID 256 (M): C 176.500 176.500 176.957 -0.457 RESID 256 (M): CA 54.500 54.500 54.093 0.407 RESID 256 (M): CB 34.200 34.200 31.346 2.854 RESID 256 (M): H 6.530 6.530 7.993 -1.463 RESID 257 (I): N 114.067 114.067 120.333 -6.266 RESID 257 (I): HA 3.670 3.670 4.021 -0.351 RESID 257 (I): C 178.100 178.100 177.086 1.014 RESID 257 (I): CA 63.700 63.700 63.080 0.620 RESID 257 (I): CB 37.200 37.200 37.829 -0.629 RESID 257 (I): H 7.603 7.603 8.846 -1.243 RESID 258 (Q): N 121.541 121.541 120.077 1.464 RESID 258 (Q): HA 3.640 3.640 3.991 -0.351 RESID 258 (Q): C 177.800 177.800 178.272 -0.472 RESID 258 (Q): CA 59.600 59.600 59.303 0.297 RESID 258 (Q): CB 24.312 24.312 28.500 -4.188 RESID 258 (Q): H 8.412 8.412 8.061 0.351 RESID 259 (L): N 113.497 113.497 117.402 -3.905 RESID 259 (L): HA 3.950 3.950 3.588 0.362 RESID 259 (L): C 178.100 178.100 179.524 -1.424 RESID 259 (L): CA 56.200 56.200 57.851 -1.651 RESID 259 (L): CB 41.859 41.859 40.730 1.129 RESID 259 (L): H 7.100 7.100 7.398 -0.298 RESID 260 (N): N 115.282 115.282 117.963 -2.681 RESID 260 (N): HA 4.620 4.620 4.826 -0.206 RESID 260 (N): C 177.200 177.200 177.330 -0.130 RESID 260 (N): CA 54.300 54.300 55.430 -1.130 RESID 260 (N): CB 37.659 37.659 38.280 -0.621 RESID 260 (N): H 7.084 7.084 7.601 -0.517 RESID 261 (G): N 110.497 110.497 105.206 5.291 RESID 261 (G): C 174.900 174.900 173.848 1.052 RESID 261 (G): CA 45.900 45.900 44.428 1.472 RESID 261 (G): H 8.588 8.588 8.018 0.570 RESID 262 (C): N 116.756 116.756 121.002 -4.246 RESID 262 (C): HA 4.570 4.570 4.641 -0.071 RESID 262 (C): C 175.100 175.100 174.686 0.414 RESID 262 (C): CA 58.000 58.000 57.706 0.294 RESID 262 (C): CB 29.030 29.030 29.917 -0.887 RESID 262 (C): H 7.403 7.403 7.476 -0.073 RESID 263 (Q): N 122.456 122.456 127.717 -5.261 RESID 263 (Q): HA 4.450 4.450 4.416 0.034 RESID 263 (Q): CA 54.900 54.900 54.808 0.092 RESID 263 (Q): CB 27.300 27.300 27.890 -0.590 RESID 263 (Q): H 8.670 8.670 8.442 0.228 RESID 264 (P): HA 4.540 4.540 4.693 -0.153 RESID 264 (P): C 176.000 176.000 176.109 -0.109 RESID 264 (P): CA 63.800 63.800 62.911 0.888 RESID 264 (P): CB 32.200 32.200 32.530 -0.330 RESID 265 (M): N 121.911 121.911 119.383 2.528 RESID 265 (M): HA 4.960 4.960 5.091 -0.131 RESID 265 (M): C 173.600 173.600 174.594 -0.994 RESID 265 (M): CA 53.900 53.900 54.076 -0.176 RESID 265 (M): CB 36.100 36.100 36.736 -0.636 RESID 265 (M): H 9.112 9.112 8.980 0.132 RESID 266 (E): N 125.641 125.641 121.847 3.794 RESID 266 (E): HA 3.850 3.850 3.862 -0.012 RESID 266 (E): C 177.800 177.800 175.849 1.951 RESID 266 (E): CA 55.800 55.800 55.435 0.365 RESID 266 (E): CB 30.594 30.594 30.022 0.572 RESID 266 (E): H 8.368 8.368 8.407 -0.039 RESID 267 (I): N 117.256 117.256 119.424 -2.168 RESID 267 (I): HA 5.440 5.440 4.781 0.659 RESID 267 (I): C 177.000 177.000 173.312 3.688 RESID 267 (I): CA 59.400 59.400 58.417 0.983 RESID 267 (I): CB 41.577 41.577 42.182 -0.605 RESID 267 (I): H 7.952 7.952 8.619 -0.667 RESID 268 (K): N 121.375 121.375 121.568 -0.193 RESID 268 (K): HA 4.670 4.670 4.749 -0.079 RESID 268 (K): C 175.600 175.600 175.031 0.569 RESID 268 (K): CA 55.800 55.800 53.985 1.815 RESID 268 (K): CB 34.000 34.000 35.664 -1.664 RESID 268 (K): H 7.924 7.924 8.391 -0.467 RESID 269 (V): N 126.326 126.326 122.708 3.618 RESID 269 (V): HA 3.940 3.940 4.357 -0.417 RESID 269 (V): C 175.800 175.800 175.562 0.238 RESID 269 (V): CA 65.500 65.500 62.987 2.513 RESID 269 (V): CB 31.800 31.800 32.058 -0.258 RESID 269 (V): H 8.903 8.903 8.819 0.084 RESID 270 (L): N 129.100 129.100 125.752 3.348 RESID 270 (L): HA 4.570 4.570 4.658 -0.088 RESID 270 (L): C 176.300 176.300 177.211 -0.911 RESID 270 (L): CA 54.800 54.800 54.809 -0.009 RESID 270 (L): CB 43.300 43.300 42.291 1.009 RESID 270 (L): H 8.094 8.094 9.082 -0.988 RESID 271 (G): N 109.811 109.811 107.132 2.679 RESID 271 (G): CA 45.000 45.000 45.359 -0.360 RESID 271 (G): H 8.155 8.155 7.822 0.333 RESID 272 (P): HA 4.010 4.010 4.257 -0.247 RESID 272 (P): CA 64.200 64.200 64.566 -0.366 RESID 272 (P): CB 31.512 31.512 32.086 -0.574 RESID 273 (Y): N 110.250 110.250 115.019 -4.769 RESID 273 (Y): HA 5.070 5.070 4.834 0.236 RESID 273 (Y): C 175.700 175.700 174.748 0.952 RESID 273 (Y): CA 56.500 56.500 57.435 -0.935 RESID 273 (Y): CB 39.900 39.900 39.757 0.143 RESID 273 (Y): H 8.286 8.286 8.170 0.116 RESID 274 (T): N 109.652 109.652 113.330 -3.678 RESID 274 (T): HA 5.990 5.990 5.695 0.295 RESID 274 (T): C 175.400 175.400 173.564 1.836 RESID 274 (T): CA 59.500 59.500 59.943 -0.443 RESID 274 (T): CB 73.400 73.400 71.487 1.913 RESID 274 (T): H 7.322 7.322 7.478 -0.156 RESID 275 (F): N 117.511 117.511 122.193 -4.682 RESID 275 (F): HA 5.230 5.230 5.584 -0.354 RESID 275 (F): C 171.600 171.600 172.717 -1.117 RESID 275 (F): CA 56.600 56.600 54.926 1.674 RESID 275 (F): CB 41.400 41.400 42.662 -1.262 RESID 275 (F): H 8.450 8.450 9.412 -0.962 RESID 276 (S): N 116.875 116.875 114.869 2.006 RESID 276 (S): HA 5.750 5.750 5.682 0.068 RESID 276 (S): C 175.000 175.000 173.269 1.731 RESID 276 (S): CA 56.400 56.400 56.535 -0.135 RESID 276 (S): CB 66.700 66.700 66.086 0.614 RESID 276 (S): H 10.234 10.234 9.000 1.234 RESID 277 (I): N 112.382 112.382 114.343 -1.961 RESID 277 (I): HA 4.880 4.880 4.721 0.159 RESID 277 (I): C 174.700 174.700 176.426 -1.726 RESID 277 (I): CA 59.900 59.900 59.202 0.698 RESID 277 (I): CB 39.400 39.400 41.730 -2.330 RESID 277 (I): H 8.372 8.372 8.930 -0.558 RESID 278 (C): N 117.170 117.170 119.728 -2.558 RESID 278 (C): HA 4.870 4.870 4.025 0.845 RESID 278 (C): C 172.700 172.700 174.416 -1.716 RESID 278 (C): CA 56.100 56.100 62.227 -6.127 RESID 278 (C): CB 30.859 30.859 27.324 3.535 RESID 278 (C): H 6.890 6.890 9.138 -2.248 RESID 279 (D): N 117.241 117.241 118.994 -1.753 RESID 279 (D): HA 4.680 4.680 5.094 -0.414 RESID 279 (D): C 177.200 177.200 176.567 0.633 RESID 279 (D): CA 55.700 55.700 52.680 3.020 RESID 279 (D): CB 40.000 40.000 43.615 -3.615 RESID 279 (D): H 8.387 8.387 7.641 0.746 RESID 280 (T): N 121.511 121.511 119.653 1.858 RESID 280 (T): HA 3.270 3.270 3.453 -0.183 RESID 280 (T): C 176.400 176.400 175.953 0.447 RESID 280 (T): CA 60.300 60.300 64.626 -4.326 RESID 280 (T): CB 68.600 68.600 68.438 0.162 RESID 280 (T): H 8.845 8.845 8.385 0.460 RESID 281 (S): N 118.311 118.311 117.244 1.067 RESID 281 (S): HA 4.290 4.290 4.113 0.177 RESID 281 (S): C 174.300 174.300 175.133 -0.833 RESID 281 (S): CA 62.900 62.900 61.655 1.245 RESID 281 (S): CB 63.000 63.000 62.772 0.229 RESID 281 (S): H 8.302 8.302 8.599 -0.297 RESID 282 (N): N 116.341 116.341 117.485 -1.144 RESID 282 (N): HA 5.020 5.020 4.537 0.483 RESID 282 (N): C 175.700 175.700 175.940 -0.240 RESID 282 (N): CA 52.300 52.300 54.302 -2.002 RESID 282 (N): CB 39.100 39.100 38.454 0.646 RESID 282 (N): H 8.177 8.177 7.688 0.489 RESID 283 (F): N 121.126 121.126 120.057 1.069 RESID 283 (F): HA 4.760 4.760 4.581 0.179 RESID 283 (F): C 174.800 174.800 176.375 -1.575 RESID 283 (F): CA 53.000 53.000 59.902 -6.902 RESID 283 (F): CB 37.747 37.747 39.689 -1.942 RESID 283 (F): H 7.602 7.602 7.394 0.208 RESID 284 (S): N 115.267 115.267 109.963 5.304 RESID 284 (S): HA 4.540 4.540 4.529 0.011 RESID 284 (S): C 172.200 172.200 172.393 -0.193 RESID 284 (S): CA 59.200 59.200 57.842 1.358 RESID 284 (S): CB 63.800 63.800 64.026 -0.226 RESID 284 (S): H 8.080 8.080 8.264 -0.184 RESID 285 (D): N 117.352 117.352 122.748 -5.396 RESID 285 (D): HA 4.130 4.130 4.848 -0.718 RESID 285 (D): C 176.100 176.100 174.875 1.225 RESID 285 (D): CA 55.700 55.700 53.099 2.601 RESID 285 (D): CB 40.700 40.700 42.256 -1.556 RESID 285 (D): H 7.902 7.902 8.551 -0.649 RESID 286 (Y): N 121.600 121.600 126.410 -4.810 RESID 286 (Y): HA 3.870 3.870 4.241 -0.371 RESID 286 (Y): C 175.100 175.100 174.916 0.184 RESID 286 (Y): CA 61.200 61.200 59.468 1.732 RESID 286 (Y): CB 39.900 39.900 38.723 1.177 RESID 286 (Y): H 9.200 9.200 8.800 0.400 RESID 287 (I): N 126.000 126.000 127.838 -1.838 RESID 287 (I): HA 4.040 4.040 3.946 0.094 RESID 287 (I): C 173.800 173.800 175.329 -1.529 RESID 287 (I): CA 63.100 63.100 62.018 1.082 RESID 287 (I): CB 40.982 40.982 39.356 1.626 RESID 287 (I): H 7.180 7.180 8.321 -1.141 RESID 288 (R): N 111.075 111.075 114.191 -3.116 RESID 288 (R): HA 4.510 4.510 4.177 0.333 RESID 288 (R): C 173.800 173.800 175.076 -1.276 RESID 288 (R): CA 56.000 56.000 55.067 0.933 RESID 288 (R): CB 31.000 31.000 31.735 -0.735 RESID 288 (R): H 6.310 6.310 7.060 -0.750 RESID 289 (G): N 105.011 105.011 108.353 -3.342 RESID 289 (G): C 174.000 174.000 173.552 0.448 RESID 289 (G): CA 44.900 44.900 45.048 -0.148 RESID 289 (G): H 8.540 8.540 8.443 0.097 RESID 290 (G): N 105.652 105.652 108.057 -2.405 RESID 290 (G): C 173.400 173.400 173.002 0.398 RESID 290 (G): CA 44.600 44.600 44.707 -0.107 RESID 290 (G): H 8.172 8.172 7.998 0.174 RESID 291 (I): N 126.175 126.175 124.732 1.443 RESID 291 (I): HA 4.930 4.930 4.849 0.081 RESID 291 (I): C 175.400 175.400 174.307 1.093 RESID 291 (I): CA 60.500 60.500 60.282 0.218 RESID 291 (I): CB 40.912 40.912 41.929 -1.017 RESID 291 (I): H 9.396 9.396 9.320 0.076 RESID 292 (V): N 127.800 127.800 127.289 0.511 RESID 292 (V): HA 4.960 4.960 4.702 0.258 RESID 292 (V): C 173.100 173.100 174.033 -0.933 RESID 292 (V): CA 57.800 57.800 59.484 -1.684 RESID 292 (V): CB 34.350 34.350 34.215 0.135 RESID 292 (V): H 9.432 9.432 9.281 0.151 RESID 293 (S): N 120.970 120.970 125.040 -4.070 RESID 293 (S): HA 5.380 5.380 4.953 0.427 RESID 293 (S): C 173.300 173.300 173.119 0.181 RESID 293 (S): CA 56.700 56.700 57.102 -0.402 RESID 293 (S): CB 66.000 66.000 64.593 1.407 RESID 293 (S): H 8.620 8.620 9.163 -0.543 RESID 294 (Q): N 122.400 122.400 125.602 -3.202 RESID 294 (Q): HA 4.250 4.250 4.325 -0.075 RESID 294 (Q): C 175.600 175.600 175.557 0.043 RESID 294 (Q): CA 56.200 56.200 55.256 0.944 RESID 294 (Q): CB 30.700 30.700 29.206 1.494 RESID 294 (Q): H 8.400 8.400 9.131 -0.731 RESID 295 (V): N 124.450 124.450 125.574 -1.124 RESID 295 (V): HA 4.110 4.110 4.215 -0.105 RESID 295 (V): C 175.500 175.500 175.175 0.325 RESID 295 (V): CA 61.400 61.400 61.505 -0.105 RESID 295 (V): CB 33.600 33.600 32.527 1.073 RESID 295 (V): H 8.584 8.584 9.252 -0.668 RESID 296 (K): N 126.326 126.326 129.122 -2.796 RESID 296 (K): HA 4.350 4.350 4.288 0.062 RESID 296 (K): C 175.800 175.800 176.735 -0.935 RESID 296 (K): CA 55.700 55.700 55.448 0.252 RESID 296 (K): CB 32.300 32.300 31.991 0.309 RESID 296 (K): H 8.504 8.504 8.378 0.126 RESID 297 (V): N 123.000 123.000 123.777 -0.777 RESID 297 (V): HA 4.280 4.280 3.892 0.388 RESID 297 (V): CA 59.500 59.500 61.342 -1.842 RESID 297 (V): CB 32.600 32.600 31.547 1.053 RESID 297 (V): H 8.033 8.033 7.989 0.044 RESID 298 (P): HA 4.310 4.310 4.275 0.035 RESID 298 (P): C 176.600 176.600 176.602 -0.002 RESID 298 (P): CA 63.100 63.100 63.966 -0.866 RESID 298 (P): CB 32.100 32.100 31.756 0.344 RESID 299 (K): N 121.600 121.600 120.175 1.425 RESID 299 (K): HA 4.300 4.300 4.160 0.140 RESID 299 (K): CA 56.300 56.300 56.297 0.003 RESID 299 (K): CB 32.167 32.167 32.591 -0.424 RESID 299 (K): H 8.270 8.270 7.960 0.310 RESID 300 (K): N 121.600 121.600 124.335 -2.735 RESID 300 (K): HA 4.300 4.300 4.401 -0.101 RESID 300 (K): C 176.300 176.300 176.589 -0.289 RESID 300 (K): CA 56.200 56.200 56.008 0.192 RESID 300 (K): CB 33.200 33.200 32.510 0.690 RESID 300 (K): H 8.270 8.270 8.471 -0.201 RESID 301 (I): N 122.500 122.500 121.580 0.920 RESID 301 (I): HA 4.930 4.930 4.582 0.348 RESID 301 (I): CA 60.900 60.900 59.223 1.677 RESID 301 (I): CB 41.035 41.035 40.803 0.232 RESID 301 (I): H 8.140 8.140 8.353 -0.213 RESID 302 (S): N 114.296 114.296 117.671 -3.375 RESID 302 (S): HA 4.408 4.408 4.608 -0.200 RESID 302 (S): C 173.000 173.000 173.393 -0.393 RESID 302 (S): CA 58.200 58.200 58.397 -0.197 RESID 302 (S): CB 63.887 63.887 63.470 0.417 RESID 302 (S): H 8.269 8.269 8.254 0.015 RESID 303 (F): N 123.025 123.025 124.682 -1.657 RESID 303 (F): HA 4.656 4.656 4.581 0.075 RESID 303 (F): CA 52.700 52.700 57.248 -4.548 RESID 303 (F): CB 39.427 39.427 41.401 -1.974 RESID 303 (F): H 7.998 7.998 8.535 -0.537 RESID 304 (K): HA 4.290 4.290 3.931 0.359 RESID 304 (K): C 176.000 176.000 175.603 0.397 RESID 304 (K): CA 56.200 56.200 56.397 -0.197 RESID 304 (K): CB 33.300 33.300 31.129 2.171 RESID 305 (S): N 117.130 117.130 117.692 -0.562 RESID 305 (S): HA 4.410 4.410 4.447 -0.037 RESID 305 (S): C 173.900 173.900 174.883 -0.983 RESID 305 (S): CA 58.100 58.100 58.117 -0.017 RESID 305 (S): CB 63.900 63.900 63.943 -0.042 RESID 305 (S): H 8.168 8.168 8.223 -0.056 RESID 306 (L): N 125.211 125.211 126.744 -1.533 RESID 306 (L): HA 4.600 4.600 4.311 0.289 RESID 306 (L): CA 53.200 53.200 53.909 -0.709 RESID 306 (L): CB 41.873 41.873 41.401 0.472 RESID 306 (L): H 8.214 8.214 8.321 -0.107 RESID 307 (P): HA 4.380 4.380 4.366 0.014 RESID 307 (P): C 176.700 176.700 176.880 -0.180 RESID 307 (P): CA 63.200 63.200 62.732 0.468 RESID 307 (P): CB 32.000 32.000 32.534 -0.534 RESID 308 (A): N 123.975 123.975 127.451 -3.476 RESID 308 (A): HA 4.260 4.260 4.216 0.044 RESID 308 (A): C 177.900 177.900 177.177 0.723 RESID 308 (A): CA 52.800 52.800 52.173 0.627 RESID 308 (A): CB 19.200 19.200 17.559 1.641 RESID 308 (A): H 8.318 8.318 8.413 -0.095 RESID 309 (S): N 114.167 114.167 116.263 -2.096 RESID 309 (S): HA 4.380 4.380 4.291 0.089 RESID 309 (S): C 174.300 174.300 174.947 -0.647 RESID 309 (S): CA 58.200 58.200 58.730 -0.530 RESID 309 (S): CB 63.800 63.800 63.822 -0.022 RESID 309 (S): H 8.150 8.150 8.431 -0.281 RESID 310 (L): N 123.985 123.985 124.615 -0.630 RESID 310 (L): HA 4.400 4.400 4.167 0.233 RESID 310 (L): C 176.900 176.900 176.151 0.749 RESID 310 (L): CA 55.300 55.300 54.609 0.691 RESID 310 (L): CB 42.312 42.312 40.111 2.201 RESID 310 (L): H 8.185 8.185 8.621 -0.436 RESID 311 (V): N 120.941 120.941 125.030 -4.089 RESID 311 (V): HA 4.130 4.130 4.005 0.125 RESID 311 (V): C 175.100 175.100 175.276 -0.176 RESID 311 (V): CA 62.200 62.200 62.529 -0.329 RESID 311 (V): CB 32.900 32.900 31.534 1.366 RESID 311 (V): H 7.989 7.989 8.308 -0.319 N HA C CA CB H RESID 203 (G): 2.143 ----- -0.976 0.090 ----- -0.390 RESID 204 (E): -0.112 0.245 -1.985 -2.449 1.472 -0.732 RESID 205 (E): 2.941 0.091 -1.505 -1.751 0.478 0.063 RESID 206 (M): 1.544 -0.138 0.980 0.929 0.325 0.084 RESID 207 (V): -1.124 -0.197 1.096 1.569 -0.142 -0.024 RESID 208 (L): -4.119 -0.135 0.121 0.133 2.189 -0.382 RESID 209 (T): 0.978 -0.115 -0.921 -0.946 0.535 -0.102 RESID 210 (D): 0.332 -0.143 0.974 0.834 0.797 0.157 RESID 211 (S): 1.238 0.303 0.733 -0.082 0.005 0.240 RESID 212 (N): -1.072 0.080 -1.100 0.169 -0.090 0.224 RESID 213 (G): -3.781 ----- -0.470 0.053 ----- -0.287 RESID 214 (E): 0.767 0.146 -0.243 -0.126 0.360 -0.036 RESID 215 (Q): -3.290 0.189 ----- -1.043 -0.237 0.112 RESID 216 (P): ----- 0.147 0.380 -0.226 0.691 ----- RESID 217 (L): -1.076 0.299 -0.579 -1.027 1.972 -0.222 RESID 218 (S): -6.507 0.058 -0.402 -0.052 0.526 -0.262 RESID 219 (A): -3.147 -0.021 -0.198 0.285 0.721 0.009 RESID 220 (M): -2.462 0.567 0.464 -0.178 -0.325 0.024 RESID 221 (V): -3.321 0.021 0.110 0.110 1.702 -0.805 RESID 222 (S): -3.718 0.265 -0.450 -2.696 1.594 0.444 RESID 223 (M): 3.784 -0.269 -0.415 0.497 -3.410 -0.216 RESID 224 (V): -0.522 0.338 -0.248 2.058 0.489 -1.526 RESID 225 (T): -3.834 -0.218 -0.810 -0.424 0.955 -0.670 RESID 226 (K): -5.788 0.087 -1.079 -2.276 -0.012 -0.541 RESID 227 (D): -1.059 -0.369 -1.240 -0.238 -1.619 -0.936 RESID 228 (N): -4.794 -0.011 ----- -1.721 -0.535 0.508 RESID 229 (P): ----- -0.428 -0.433 0.818 2.166 ----- RESID 230 (G): -3.546 ----- 0.200 1.994 ----- -0.270 RESID 231 (V): -2.994 -1.366 1.573 3.502 -2.196 -0.330 RESID 232 (V): 7.229 -0.614 0.182 1.140 -3.612 -0.363 RESID 233 (T): 2.003 -0.519 0.424 -0.035 -0.602 -0.370 RESID 234 (C): 3.015 0.035 -1.026 1.394 0.330 -0.238 RESID 235 (L): -1.550 -0.188 -0.859 0.508 -0.022 -0.694 RESID 236 (D): -3.475 0.903 -1.860 -1.665 -1.227 -0.276 RESID 237 (E): -4.755 -0.521 -1.254 -1.506 -0.832 -1.016 RESID 238 (A): -2.865 0.015 -0.571 0.206 1.821 -0.113 RESID 239 (R): -6.875 -0.173 1.081 0.890 1.626 0.093 RESID 240 (H): -0.158 0.120 -0.062 0.434 0.535 -0.857 RESID 241 (G): 0.125 ----- 1.200 0.709 ----- 0.944 RESID 242 (F): 3.627 0.010 -0.154 -2.421 -0.418 2.378 RESID 243 (E): -1.392 0.060 -0.029 0.743 0.088 0.356 RESID 244 (T): 3.877 -0.398 -0.336 0.489 0.539 0.461 RESID 245 (G): -0.045 ----- 0.462 -0.408 ----- -0.664 RESID 246 (D): 0.303 -0.366 -0.527 1.613 -1.619 -0.070 RESID 247 (F): 0.809 -0.309 1.051 -0.309 -0.192 0.140 RESID 248 (V): -7.459 0.335 1.050 -0.962 0.281 -0.327 RESID 249 (S): -4.117 -0.161 -0.485 -0.568 -0.542 -0.427 RESID 250 (F): -1.731 0.339 -0.653 0.021 1.063 0.149 RESID 251 (S): -3.900 -0.174 -0.447 0.637 0.136 -0.578 RESID 252 (E): -6.134 -0.186 -0.037 0.002 0.387 -0.102 RESID 253 (V): 2.271 -0.615 2.156 2.371 -1.031 0.740 RESID 254 (Q): -1.404 0.013 1.509 0.410 -1.336 -0.348 RESID 255 (G): 5.982 ----- 0.249 0.241 ----- 0.808 RESID 256 (M): 2.729 -0.130 -0.457 0.407 2.854 -1.463 RESID 257 (I): -6.266 -0.351 1.014 0.620 -0.629 -1.243 RESID 258 (Q): 1.464 -0.351 -0.472 0.297 -4.188 0.351 RESID 259 (L): -3.905 0.362 -1.424 -1.651 1.129 -0.298 RESID 260 (N): -2.681 -0.206 -0.130 -1.130 -0.621 -0.517 RESID 261 (G): 5.291 ----- 1.052 1.472 ----- 0.570 RESID 262 (C): -4.246 -0.071 0.414 0.294 -0.887 -0.073 RESID 263 (Q): -5.261 0.034 ----- 0.092 -0.590 0.228 RESID 264 (P): ----- -0.153 -0.109 0.888 -0.330 ----- RESID 265 (M): 2.528 -0.131 -0.994 -0.176 -0.636 0.132 RESID 266 (E): 3.794 -0.012 1.951 0.365 0.572 -0.039 RESID 267 (I): -2.168 0.659 3.688 0.983 -0.605 -0.667 RESID 268 (K): -0.193 -0.079 0.569 1.815 -1.664 -0.467 RESID 269 (V): 3.618 -0.417 0.238 2.513 -0.258 0.084 RESID 270 (L): 3.348 -0.088 -0.911 -0.009 1.009 -0.988 RESID 271 (G): 2.679 ----- ----- -0.360 ----- 0.333 RESID 272 (P): ----- -0.247 ----- -0.366 -0.574 ----- RESID 273 (Y): -4.769 0.236 0.952 -0.935 0.143 0.116 RESID 274 (T): -3.678 0.295 1.836 -0.443 1.913 -0.156 RESID 275 (F): -4.682 -0.354 -1.117 1.674 -1.262 -0.962 RESID 276 (S): 2.006 0.068 1.731 -0.135 0.614 1.234 RESID 277 (I): -1.961 0.159 -1.726 0.698 -2.330 -0.558 RESID 278 (C): -2.558 0.845 -1.716 -6.127 3.535 -2.248 RESID 279 (D): -1.753 -0.414 0.633 3.020 -3.615 0.746 RESID 280 (T): 1.858 -0.183 0.447 -4.326 0.162 0.460 RESID 281 (S): 1.067 0.177 -0.833 1.245 0.229 -0.297 RESID 282 (N): -1.144 0.483 -0.240 -2.002 0.646 0.489 RESID 283 (F): 1.069 0.179 -1.575 -6.902 -1.942 0.208 RESID 284 (S): 5.304 0.011 -0.193 1.358 -0.226 -0.184 RESID 285 (D): -5.396 -0.718 1.225 2.601 -1.556 -0.649 RESID 286 (Y): -4.810 -0.371 0.184 1.732 1.177 0.400 RESID 287 (I): -1.838 0.094 -1.529 1.082 1.626 -1.141 RESID 288 (R): -3.116 0.333 -1.276 0.933 -0.735 -0.750 RESID 289 (G): -3.342 ----- 0.448 -0.148 ----- 0.097 RESID 290 (G): -2.405 ----- 0.398 -0.107 ----- 0.174 RESID 291 (I): 1.443 0.081 1.093 0.218 -1.017 0.076 RESID 292 (V): 0.511 0.258 -0.933 -1.684 0.135 0.151 RESID 293 (S): -4.070 0.427 0.181 -0.402 1.407 -0.543 RESID 294 (Q): -3.202 -0.075 0.043 0.944 1.494 -0.731 RESID 295 (V): -1.124 -0.105 0.325 -0.105 1.073 -0.668 RESID 296 (K): -2.796 0.062 -0.935 0.252 0.309 0.126 RESID 297 (V): -0.777 0.388 ----- -1.842 1.053 0.044 RESID 298 (P): ----- 0.035 -0.002 -0.866 0.344 ----- RESID 299 (K): 1.425 0.140 ----- 0.003 -0.424 0.310 RESID 300 (K): -2.735 -0.101 -0.289 0.192 0.690 -0.201 RESID 301 (I): 0.920 0.348 ----- 1.677 0.232 -0.213 RESID 302 (S): -3.375 -0.200 -0.393 -0.197 0.417 0.015 RESID 303 (F): -1.657 0.075 ----- -4.548 -1.974 -0.537 RESID 304 (K): ----- 0.359 0.397 -0.197 2.171 ----- RESID 305 (S): -0.562 -0.037 -0.983 -0.017 -0.042 -0.056 RESID 306 (L): -1.533 0.289 ----- -0.709 0.472 -0.107 RESID 307 (P): ----- 0.014 -0.180 0.468 -0.534 ----- RESID 308 (A): -3.476 0.044 0.723 0.627 1.641 -0.095 RESID 309 (S): -2.096 0.089 -0.647 -0.530 -0.022 -0.281 RESID 310 (L): -0.630 0.233 0.749 0.691 2.201 -0.436 RESID 311 (V): -4.089 0.125 -0.176 -0.329 1.366 -0.319 DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 103 Average Difference: 1.107 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 120 Average Difference: -0.018 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 100 Average Difference: 0.026 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.567 ppm Count: 110 Average Difference: 0.041 +/- 1.574 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 100 Average Difference: -0.065 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 103 Average Difference: 0.155 +/- 0.600 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 121.566 -1.267 RESID 202 (F): HA 4.610 4.610 4.043 0.567 RESID 202 (F): C 176.200 176.200 177.432 -1.232 RESID 202 (F): CA 57.800 57.800 60.111 -2.311 RESID 202 (F): CB 39.500 39.500 37.932 1.568 RESID 202 (F): H 8.290 8.290 8.565 -0.275 RESID 203 (G): N 110.325 110.325 107.230 3.095 RESID 203 (G): C 174.300 174.300 174.998 -0.698 RESID 203 (G): CA 45.400 45.400 45.040 0.360 RESID 203 (G): H 8.264 8.264 8.937 -0.673 RESID 204 (E): N 120.500 120.500 121.640 -1.140 RESID 204 (E): HA 4.280 4.280 4.111 0.169 RESID 204 (E): C 176.500 176.500 177.923 -1.423 RESID 204 (E): CA 56.600 56.600 58.280 -1.680 RESID 204 (E): CB 30.500 30.500 29.131 1.369 RESID 204 (E): H 8.390 8.390 8.582 -0.192 RESID 205 (E): N 121.326 121.326 118.258 3.068 RESID 205 (E): HA 4.230 4.230 4.177 0.053 RESID 205 (E): C 176.300 176.300 177.198 -0.898 RESID 205 (E): CA 56.700 56.700 57.288 -0.588 RESID 205 (E): CB 30.200 30.200 29.780 0.420 RESID 205 (E): H 8.510 8.510 8.211 0.299 RESID 206 (M): N 121.575 121.575 120.881 0.694 RESID 206 (M): HA 4.430 4.430 4.271 0.159 RESID 206 (M): C 175.700 175.700 175.392 0.308 RESID 206 (M): CA 55.600 55.600 55.872 -0.272 RESID 206 (M): CB 33.000 33.000 31.144 1.856 RESID 206 (M): H 8.280 8.280 7.754 0.526 RESID 207 (V): N 122.300 122.300 118.048 4.252 RESID 207 (V): HA 4.090 4.090 4.440 -0.350 RESID 207 (V): C 175.900 175.900 174.961 0.939 RESID 207 (V): CA 62.300 62.300 60.462 1.838 RESID 207 (V): CB 32.800 32.800 33.136 -0.336 RESID 207 (V): H 8.130 8.130 8.693 -0.563 RESID 208 (L): N 126.441 126.441 129.548 -3.107 RESID 208 (L): HA 4.450 4.450 4.743 -0.293 RESID 208 (L): C 177.300 177.300 177.757 -0.457 RESID 208 (L): CA 55.000 55.000 53.986 1.014 RESID 208 (L): CB 42.400 42.400 39.526 2.874 RESID 208 (L): H 8.362 8.362 8.814 -0.452 RESID 209 (T): N 114.752 114.752 118.105 -3.353 RESID 209 (T): HA 4.350 4.350 4.034 0.316 RESID 209 (T): C 174.200 174.200 175.113 -0.913 RESID 209 (T): CA 61.600 61.600 66.365 -4.765 RESID 209 (T): CB 69.925 69.925 69.061 0.864 RESID 209 (T): H 8.087 8.087 8.003 0.084 RESID 210 (D): N 122.500 122.500 120.001 2.499 RESID 210 (D): HA 4.640 4.640 4.404 0.236 RESID 210 (D): C 176.500 176.500 175.992 0.508 RESID 210 (D): CA 54.300 54.300 55.150 -0.850 RESID 210 (D): CB 41.400 41.400 40.451 0.949 RESID 210 (D): H 8.324 8.324 8.673 -0.349 RESID 211 (S): N 116.300 116.300 117.170 -0.870 RESID 211 (S): HA 4.430 4.430 4.249 0.181 RESID 211 (S): C 174.700 174.700 173.601 1.099 RESID 211 (S): CA 58.600 58.600 59.244 -0.644 RESID 211 (S): CB 63.700 63.700 63.393 0.307 RESID 211 (S): H 8.295 8.295 7.650 0.645 RESID 212 (N): N 120.626 120.626 124.044 -3.418 RESID 212 (N): HA 4.730 4.730 4.588 0.142 RESID 212 (N): C 175.800 175.800 176.388 -0.588 RESID 212 (N): CA 53.600 53.600 53.548 0.052 RESID 212 (N): CB 39.000 39.000 38.674 0.326 RESID 212 (N): H 8.500 8.500 8.554 -0.054 RESID 213 (G): N 108.767 108.767 113.672 -4.905 RESID 213 (G): C 174.100 174.100 174.248 -0.148 RESID 213 (G): CA 45.400 45.400 45.130 0.270 RESID 213 (G): H 8.278 8.278 8.592 -0.314 RESID 214 (E): N 120.375 120.375 121.657 -1.282 RESID 214 (E): HA 4.270 4.270 4.399 -0.129 RESID 214 (E): C 176.300 176.300 175.612 0.688 RESID 214 (E): CA 56.400 56.400 55.873 0.527 RESID 214 (E): CB 30.500 30.500 30.002 0.498 RESID 214 (E): H 8.207 8.207 8.229 -0.022 RESID 215 (Q): N 122.350 122.350 125.478 -3.128 RESID 215 (Q): HA 4.590 4.590 4.724 -0.134 RESID 215 (Q): CA 53.600 53.600 52.538 1.062 RESID 215 (Q): CB 28.870 28.870 29.258 -0.388 RESID 215 (Q): H 8.410 8.410 8.532 -0.122 RESID 216 (P): HA 4.430 4.430 4.463 -0.033 RESID 216 (P): C 176.700 176.700 175.618 1.082 RESID 216 (P): CA 62.800 62.800 62.501 0.299 RESID 216 (P): CB 32.700 32.700 32.140 0.560 RESID 217 (L): N 124.300 124.300 126.524 -2.224 RESID 217 (L): HA 4.500 4.500 4.524 -0.024 RESID 217 (L): C 176.200 176.200 175.858 0.342 RESID 217 (L): CA 55.300 55.300 54.265 1.035 RESID 217 (L): CB 42.980 42.980 43.237 -0.257 RESID 217 (L): H 8.570 8.570 8.075 0.495 RESID 218 (S): N 115.300 115.300 120.780 -5.480 RESID 218 (S): HA 5.790 5.790 5.196 0.594 RESID 218 (S): C 172.900 172.900 173.014 -0.114 RESID 218 (S): CA 57.200 57.200 57.363 -0.163 RESID 218 (S): CB 67.300 67.300 65.252 2.048 RESID 218 (S): H 8.260 8.260 8.694 -0.434 RESID 219 (A): N 123.275 123.275 127.872 -4.597 RESID 219 (A): HA 4.780 4.780 4.745 0.035 RESID 219 (A): C 175.300 175.300 175.420 -0.120 RESID 219 (A): CA 51.200 51.200 50.601 0.599 RESID 219 (A): CB 22.900 22.900 22.503 0.397 RESID 219 (A): H 9.353 9.353 9.399 -0.046 RESID 220 (M): N 118.970 118.970 123.492 -4.522 RESID 220 (M): HA 5.080 5.080 4.456 0.624 RESID 220 (M): C 176.300 176.300 175.393 0.907 RESID 220 (M): CA 54.700 54.700 55.486 -0.786 RESID 220 (M): CB 32.900 32.900 33.519 -0.619 RESID 220 (M): H 8.748 8.748 8.742 0.006 RESID 221 (V): N 124.211 124.211 127.426 -3.215 RESID 221 (V): HA 3.920 3.920 3.896 0.024 RESID 221 (V): C 175.100 175.100 175.288 -0.188 RESID 221 (V): CA 64.000 64.000 63.203 0.797 RESID 221 (V): CB 33.500 33.500 31.713 1.787 RESID 221 (V): H 8.114 8.114 8.590 -0.476 RESID 222 (S): N 119.075 119.075 122.154 -3.079 RESID 222 (S): HA 4.720 4.720 4.445 0.275 RESID 222 (S): C 173.600 173.600 174.180 -0.580 RESID 222 (S): CA 58.200 58.200 59.353 -1.153 RESID 222 (S): CB 65.700 65.700 64.318 1.382 RESID 222 (S): H 9.344 9.344 8.842 0.502 RESID 223 (M): N 119.367 119.367 119.952 -0.585 RESID 223 (M): HA 4.040 4.040 4.439 -0.399 RESID 223 (M): C 173.100 173.100 173.462 -0.362 RESID 223 (M): CA 55.100 55.100 55.155 -0.055 RESID 223 (M): CB 32.700 32.700 36.232 -3.532 RESID 223 (M): H 7.450 7.450 7.780 -0.330 RESID 224 (V): N 121.000 121.000 122.340 -1.340 RESID 224 (V): HA 4.650 4.650 4.315 0.335 RESID 224 (V): C 175.600 175.600 175.145 0.455 RESID 224 (V): CA 61.900 61.900 60.559 1.341 RESID 224 (V): CB 34.491 34.491 34.989 -0.498 RESID 224 (V): H 5.910 5.910 7.616 -1.706 RESID 225 (T): N 115.726 115.726 121.839 -6.113 RESID 225 (T): HA 4.250 4.250 4.521 -0.271 RESID 225 (T): C 173.600 173.600 173.629 -0.029 RESID 225 (T): CA 60.900 60.900 61.248 -0.348 RESID 225 (T): CB 70.700 70.700 69.660 1.040 RESID 225 (T): H 8.435 8.435 8.739 -0.304 RESID 226 (K): N 122.675 122.675 127.757 -5.082 RESID 226 (K): HA 4.290 4.290 4.141 0.149 RESID 226 (K): C 174.200 174.200 175.255 -1.055 RESID 226 (K): CA 54.700 54.700 56.765 -2.065 RESID 226 (K): CB 32.100 32.100 31.705 0.395 RESID 226 (K): H 8.286 8.286 8.854 -0.568 RESID 227 (D): N 123.841 123.841 123.059 0.782 RESID 227 (D): HA 4.400 4.400 4.784 -0.384 RESID 227 (D): C 172.100 172.100 173.608 -1.508 RESID 227 (D): CA 52.800 52.800 52.654 0.146 RESID 227 (D): CB 43.400 43.400 45.341 -1.941 RESID 227 (D): H 8.387 8.387 9.024 -0.637 RESID 228 (N): N 113.926 113.926 118.261 -4.335 RESID 228 (N): HA 5.290 5.290 5.067 0.223 RESID 228 (N): CA 48.600 48.600 50.987 -2.388 RESID 228 (N): CB 39.500 39.500 40.209 -0.709 RESID 228 (N): H 8.812 8.812 8.357 0.455 RESID 229 (P): HA 4.680 4.680 4.985 -0.305 RESID 229 (P): C 175.700 175.700 176.251 -0.551 RESID 229 (P): CA 63.500 63.500 62.833 0.667 RESID 229 (P): CB 35.200 35.200 32.918 2.282 RESID 230 (G): N 105.741 105.741 108.539 -2.798 RESID 230 (G): C 173.200 173.200 172.835 0.365 RESID 230 (G): CA 46.500 46.500 44.909 1.591 RESID 230 (G): H 8.480 8.480 8.487 -0.007 RESID 231 (V): N 121.525 121.525 124.768 -3.243 RESID 231 (V): HA 4.220 4.220 5.476 -1.256 RESID 231 (V): C 175.800 175.800 174.381 1.419 RESID 231 (V): CA 62.500 62.500 59.226 3.274 RESID 231 (V): CB 33.400 33.400 34.779 -1.379 RESID 231 (V): H 8.178 8.178 7.921 0.257 RESID 232 (V): N 131.550 131.550 124.988 6.562 RESID 232 (V): HA 4.510 4.510 4.933 -0.423 RESID 232 (V): C 174.500 174.500 173.975 0.525 RESID 232 (V): CA 60.600 60.600 59.193 1.407 RESID 232 (V): CB 32.477 32.477 36.194 -3.717 RESID 232 (V): H 9.260 9.260 9.561 -0.301 RESID 233 (T): N 121.082 121.082 119.877 1.205 RESID 233 (T): HA 4.920 4.920 5.276 -0.356 RESID 233 (T): C 174.900 174.900 174.462 0.438 RESID 233 (T): CA 61.400 61.400 61.996 -0.596 RESID 233 (T): CB 70.300 70.300 70.749 -0.449 RESID 233 (T): H 8.702 8.702 9.098 -0.396 RESID 234 (C): N 125.711 125.711 123.147 2.564 RESID 234 (C): HA 5.070 5.070 4.949 0.121 RESID 234 (C): C 173.700 173.700 175.129 -1.429 RESID 234 (C): CA 59.200 59.200 57.656 1.544 RESID 234 (C): CB 29.900 29.900 29.682 0.218 RESID 234 (C): H 8.962 8.962 9.338 -0.376 RESID 235 (L): N 122.311 122.311 124.596 -2.285 RESID 235 (L): HA 4.030 4.030 4.095 -0.065 RESID 235 (L): C 177.000 177.000 176.714 0.286 RESID 235 (L): CA 56.000 56.000 55.987 0.013 RESID 235 (L): CB 43.130 43.130 42.663 0.467 RESID 235 (L): H 8.213 8.213 8.789 -0.576 RESID 236 (D): N 122.000 122.000 126.231 -4.231 RESID 236 (D): HA 4.020 4.020 3.392 0.628 RESID 236 (D): C 175.600 175.600 176.973 -1.373 RESID 236 (D): CA 55.400 55.400 56.951 -1.551 RESID 236 (D): CB 39.300 39.300 40.241 -0.941 RESID 236 (D): H 8.410 8.410 8.718 -0.308 RESID 237 (E): N 114.911 114.911 116.953 -2.042 RESID 237 (E): HA 3.540 3.540 3.982 -0.442 RESID 237 (E): C 175.400 175.400 176.293 -0.893 RESID 237 (E): CA 57.600 57.600 57.426 0.174 RESID 237 (E): CB 28.300 28.300 29.183 -0.883 RESID 237 (E): H 7.655 7.655 8.235 -0.580 RESID 238 (A): N 121.026 121.026 123.373 -2.347 RESID 238 (A): HA 4.380 4.380 4.173 0.207 RESID 238 (A): C 176.100 176.100 176.726 -0.626 RESID 238 (A): CA 51.900 51.900 51.778 0.122 RESID 238 (A): CB 20.300 20.300 18.393 1.907 RESID 238 (A): H 7.467 7.467 7.351 0.116 RESID 239 (R): N 119.941 119.941 125.220 -5.279 RESID 239 (R): HA 4.000 4.000 4.030 -0.030 RESID 239 (R): C 177.500 177.500 176.259 1.241 RESID 239 (R): CA 55.900 55.900 56.152 -0.252 RESID 239 (R): CB 29.600 29.600 29.074 0.526 RESID 239 (R): H 8.135 8.135 7.996 0.139 RESID 240 (H): N 120.575 120.575 120.564 0.011 RESID 240 (H): HA 4.020 4.020 4.008 0.012 RESID 240 (H): C 175.700 175.700 175.772 -0.072 RESID 240 (H): CA 57.300 57.300 56.296 1.004 RESID 240 (H): CB 29.059 29.059 28.811 0.248 RESID 240 (H): H 7.086 7.086 7.470 -0.384 RESID 241 (G): N 106.882 106.882 107.023 -0.141 RESID 241 (G): C 175.400 175.400 174.955 0.445 RESID 241 (G): CA 45.600 45.600 45.064 0.536 RESID 241 (G): H 8.028 8.028 7.531 0.497 RESID 242 (F): N 123.975 123.975 120.600 3.375 RESID 242 (F): HA 4.670 4.670 4.893 -0.223 RESID 242 (F): C 175.100 175.100 175.592 -0.492 RESID 242 (F): CA 54.200 54.200 56.267 -2.067 RESID 242 (F): CB 39.300 39.300 40.183 -0.883 RESID 242 (F): H 10.751 10.751 8.791 1.960 RESID 243 (E): N 119.167 119.167 120.822 -1.655 RESID 243 (E): HA 4.690 4.690 4.725 -0.035 RESID 243 (E): C 175.800 175.800 175.756 0.044 RESID 243 (E): CA 54.400 54.400 53.868 0.532 RESID 243 (E): CB 33.100 33.100 32.373 0.727 RESID 243 (E): H 8.858 8.858 8.636 0.222 RESID 244 (T): N 120.197 120.197 116.785 3.412 RESID 244 (T): HA 3.760 3.760 3.990 -0.230 RESID 244 (T): C 175.300 175.300 175.756 -0.456 RESID 244 (T): CA 65.700 65.700 65.033 0.667 RESID 244 (T): CB 69.300 69.300 68.790 0.510 RESID 244 (T): H 8.982 8.982 8.576 0.406 RESID 245 (G): N 117.026 117.026 117.042 -0.016 RESID 245 (G): C 174.500 174.500 174.189 0.311 RESID 245 (G): CA 44.477 44.477 44.951 -0.474 RESID 245 (G): H 8.582 8.582 9.110 -0.528 RESID 246 (D): N 121.025 121.025 120.854 0.171 RESID 246 (D): HA 4.510 4.510 4.855 -0.345 RESID 246 (D): C 174.100 174.100 174.718 -0.618 RESID 246 (D): CA 55.300 55.300 53.308 1.992 RESID 246 (D): CB 41.300 41.300 42.811 -1.511 RESID 246 (D): H 7.966 7.966 7.997 -0.031 RESID 247 (F): N 117.867 117.867 118.519 -0.652 RESID 247 (F): HA 5.160 5.160 5.295 -0.135 RESID 247 (F): C 176.500 176.500 175.124 1.376 RESID 247 (F): CA 56.300 56.300 56.704 -0.404 RESID 247 (F): CB 41.730 41.730 41.533 0.197 RESID 247 (F): H 8.770 8.770 8.821 -0.051 RESID 248 (V): N 110.667 110.667 118.655 -7.988 RESID 248 (V): HA 5.370 5.370 5.030 0.340 RESID 248 (V): C 175.200 175.200 174.180 1.020 RESID 248 (V): CA 58.000 58.000 58.930 -0.930 RESID 248 (V): CB 35.765 35.765 35.264 0.501 RESID 248 (V): H 8.717 8.717 8.922 -0.205 RESID 249 (S): N 112.426 112.426 116.198 -3.772 RESID 249 (S): HA 4.740 4.740 4.837 -0.097 RESID 249 (S): C 172.500 172.500 172.828 -0.328 RESID 249 (S): CA 56.500 56.500 56.746 -0.246 RESID 249 (S): CB 65.700 65.700 66.044 -0.344 RESID 249 (S): H 8.447 8.447 8.950 -0.503 RESID 250 (F): N 119.556 119.556 120.896 -1.340 RESID 250 (F): HA 5.740 5.740 5.327 0.413 RESID 250 (F): C 175.400 175.400 176.215 -0.815 RESID 250 (F): CA 57.100 57.100 56.928 0.172 RESID 250 (F): CB 43.600 43.600 42.246 1.354 RESID 250 (F): H 8.497 8.497 8.320 0.177 RESID 251 (S): N 113.070 113.070 116.739 -3.669 RESID 251 (S): HA 4.790 4.790 4.888 -0.098 RESID 251 (S): C 173.300 173.300 173.873 -0.573 RESID 251 (S): CA 57.900 57.900 57.682 0.218 RESID 251 (S): CB 66.300 66.300 66.280 0.020 RESID 251 (S): H 8.840 8.840 9.550 -0.710 RESID 252 (E): N 112.900 112.900 119.496 -6.596 RESID 252 (E): HA 3.800 3.800 3.970 -0.170 RESID 252 (E): C 175.100 175.100 175.122 -0.022 RESID 252 (E): CA 57.900 57.900 57.574 0.326 RESID 252 (E): CB 27.500 27.500 26.538 0.962 RESID 252 (E): H 8.844 8.844 8.966 -0.122 RESID 253 (V): N 121.850 121.850 119.485 2.365 RESID 253 (V): HA 3.430 3.430 4.075 -0.645 RESID 253 (V): C 177.600 177.600 175.430 2.170 RESID 253 (V): CA 65.300 65.300 62.623 2.677 RESID 253 (V): CB 31.700 31.700 32.681 -0.981 RESID 253 (V): H 9.496 9.496 8.816 0.680 RESID 254 (Q): N 124.200 124.200 126.361 -2.161 RESID 254 (Q): HA 4.500 4.500 4.465 0.035 RESID 254 (Q): C 178.100 178.100 176.583 1.517 RESID 254 (Q): CA 54.800 54.800 55.188 -0.388 RESID 254 (Q): CB 28.900 28.900 30.279 -1.379 RESID 254 (Q): H 8.332 8.332 8.536 -0.204 RESID 255 (G): N 116.625 116.625 111.712 4.913 RESID 255 (G): C 175.200 175.200 175.066 0.134 RESID 255 (G): CA 46.500 46.500 46.481 0.019 RESID 255 (G): H 9.548 9.548 8.889 0.659 RESID 256 (M): N 127.475 127.475 123.910 3.565 RESID 256 (M): HA 4.440 4.440 4.827 -0.387 RESID 256 (M): C 176.500 176.500 177.409 -0.909 RESID 256 (M): CA 54.500 54.500 53.631 0.869 RESID 256 (M): CB 34.200 34.200 31.374 2.826 RESID 256 (M): H 6.530 6.530 8.147 -1.617 RESID 257 (I): N 114.067 114.067 118.180 -4.113 RESID 257 (I): HA 3.670 3.670 4.054 -0.384 RESID 257 (I): C 178.100 178.100 177.139 0.961 RESID 257 (I): CA 63.700 63.700 63.504 0.196 RESID 257 (I): CB 37.200 37.200 37.725 -0.525 RESID 257 (I): H 7.603 7.603 8.071 -0.468 RESID 258 (Q): N 121.541 121.541 119.609 1.932 RESID 258 (Q): HA 3.640 3.640 4.043 -0.403 RESID 258 (Q): C 177.800 177.800 177.322 0.478 RESID 258 (Q): CA 59.600 59.600 58.328 1.272 RESID 258 (Q): CB 24.312 24.312 28.361 -4.050 RESID 258 (Q): H 8.412 8.412 8.098 0.314 RESID 259 (L): N 113.497 113.497 116.531 -3.034 RESID 259 (L): HA 3.950 3.950 3.573 0.377 RESID 259 (L): C 178.100 178.100 178.801 -0.701 RESID 259 (L): CA 56.200 56.200 56.675 -0.475 RESID 259 (L): CB 41.859 41.859 41.050 0.809 RESID 259 (L): H 7.100 7.100 7.354 -0.254 RESID 260 (N): N 115.282 115.282 118.213 -2.931 RESID 260 (N): HA 4.620 4.620 4.861 -0.241 RESID 260 (N): C 177.200 177.200 177.213 -0.013 RESID 260 (N): CA 54.300 54.300 55.206 -0.907 RESID 260 (N): CB 37.659 37.659 38.525 -0.866 RESID 260 (N): H 7.084 7.084 8.163 -1.079 RESID 261 (G): N 110.497 110.497 105.687 4.810 RESID 261 (G): C 174.900 174.900 173.930 0.970 RESID 261 (G): CA 45.900 45.900 44.406 1.494 RESID 261 (G): H 8.588 8.588 7.844 0.744 RESID 262 (C): N 116.756 116.756 119.492 -2.736 RESID 262 (C): HA 4.570 4.570 4.497 0.074 RESID 262 (C): C 175.100 175.100 174.886 0.214 RESID 262 (C): CA 58.000 58.000 58.884 -0.884 RESID 262 (C): CB 29.030 29.030 29.814 -0.784 RESID 262 (C): H 7.403 7.403 7.553 -0.150 RESID 263 (Q): N 122.456 122.456 123.886 -1.430 RESID 263 (Q): HA 4.450 4.450 4.419 0.031 RESID 263 (Q): CA 54.900 54.900 55.151 -0.251 RESID 263 (Q): CB 27.300 27.300 28.441 -1.141 RESID 263 (Q): H 8.670 8.670 8.595 0.075 RESID 264 (P): HA 4.540 4.540 4.581 -0.041 RESID 264 (P): C 176.000 176.000 176.098 -0.098 RESID 264 (P): CA 63.800 63.800 63.048 0.751 RESID 264 (P): CB 32.200 32.200 32.377 -0.177 RESID 265 (M): N 121.911 121.911 118.876 3.035 RESID 265 (M): HA 4.960 4.960 5.005 -0.045 RESID 265 (M): C 173.600 173.600 174.471 -0.871 RESID 265 (M): CA 53.900 53.900 54.009 -0.109 RESID 265 (M): CB 36.100 36.100 36.664 -0.564 RESID 265 (M): H 9.112 9.112 8.971 0.141 RESID 266 (E): N 125.641 125.641 121.907 3.734 RESID 266 (E): HA 3.850 3.850 3.875 -0.025 RESID 266 (E): C 177.800 177.800 175.851 1.949 RESID 266 (E): CA 55.800 55.800 55.824 -0.024 RESID 266 (E): CB 30.594 30.594 29.896 0.698 RESID 266 (E): H 8.368 8.368 8.210 0.158 RESID 267 (I): N 117.256 117.256 119.492 -2.236 RESID 267 (I): HA 5.440 5.440 4.686 0.754 RESID 267 (I): C 177.000 177.000 173.332 3.668 RESID 267 (I): CA 59.400 59.400 58.411 0.989 RESID 267 (I): CB 41.577 41.577 41.910 -0.333 RESID 267 (I): H 7.952 7.952 8.627 -0.675 RESID 268 (K): N 121.375 121.375 121.802 -0.427 RESID 268 (K): HA 4.670 4.670 4.775 -0.105 RESID 268 (K): C 175.600 175.600 175.010 0.590 RESID 268 (K): CA 55.800 55.800 53.764 2.036 RESID 268 (K): CB 34.000 34.000 35.637 -1.637 RESID 268 (K): H 7.924 7.924 8.710 -0.786 RESID 269 (V): N 126.326 126.326 123.458 2.868 RESID 269 (V): HA 3.940 3.940 4.440 -0.500 RESID 269 (V): C 175.800 175.800 175.456 0.344 RESID 269 (V): CA 65.500 65.500 62.413 3.087 RESID 269 (V): CB 31.800 31.800 31.378 0.422 RESID 269 (V): H 8.903 8.903 8.624 0.279 RESID 270 (L): N 129.100 129.100 127.116 1.984 RESID 270 (L): HA 4.570 4.570 4.538 0.032 RESID 270 (L): C 176.300 176.300 177.275 -0.975 RESID 270 (L): CA 54.800 54.800 55.148 -0.348 RESID 270 (L): CB 43.300 43.300 42.519 0.781 RESID 270 (L): H 8.094 8.094 9.202 -1.108 RESID 271 (G): N 109.811 109.811 105.367 4.444 RESID 271 (G): CA 45.000 45.000 45.198 -0.198 RESID 271 (G): H 8.155 8.155 7.792 0.363 RESID 272 (P): HA 4.010 4.010 4.138 -0.128 RESID 272 (P): CA 64.200 64.200 64.759 -0.559 RESID 272 (P): CB 31.512 31.512 31.292 0.220 RESID 273 (Y): N 110.250 110.250 112.321 -2.071 RESID 273 (Y): HA 5.070 5.070 5.028 0.042 RESID 273 (Y): C 175.700 175.700 174.872 0.828 RESID 273 (Y): CA 56.500 56.500 54.703 1.797 RESID 273 (Y): CB 39.900 39.900 38.195 1.705 RESID 273 (Y): H 8.286 8.286 7.953 0.333 RESID 274 (T): N 109.652 109.652 113.494 -3.842 RESID 274 (T): HA 5.990 5.990 5.462 0.528 RESID 274 (T): C 175.400 175.400 173.372 2.028 RESID 274 (T): CA 59.500 59.500 59.901 -0.401 RESID 274 (T): CB 73.400 73.400 72.020 1.380 RESID 274 (T): H 7.322 7.322 7.682 -0.360 RESID 275 (F): N 117.511 117.511 121.562 -4.051 RESID 275 (F): HA 5.230 5.230 5.685 -0.455 RESID 275 (F): C 171.600 171.600 172.509 -0.909 RESID 275 (F): CA 56.600 56.600 54.897 1.703 RESID 275 (F): CB 41.400 41.400 42.535 -1.135 RESID 275 (F): H 8.450 8.450 9.422 -0.972 RESID 276 (S): N 116.875 116.875 114.884 1.991 RESID 276 (S): HA 5.750 5.750 5.687 0.063 RESID 276 (S): C 175.000 175.000 173.198 1.802 RESID 276 (S): CA 56.400 56.400 56.573 -0.173 RESID 276 (S): CB 66.700 66.700 66.067 0.633 RESID 276 (S): H 10.234 10.234 9.134 1.100 RESID 277 (I): N 112.382 112.382 116.273 -3.891 RESID 277 (I): HA 4.880 4.880 4.675 0.205 RESID 277 (I): C 174.700 174.700 175.853 -1.153 RESID 277 (I): CA 59.900 59.900 58.855 1.045 RESID 277 (I): CB 39.400 39.400 41.553 -2.153 RESID 277 (I): H 8.372 8.372 8.896 -0.524 RESID 278 (C): N 117.170 117.170 121.239 -4.069 RESID 278 (C): HA 4.870 4.870 3.911 0.959 RESID 278 (C): C 172.700 172.700 173.790 -1.090 RESID 278 (C): CA 56.100 56.100 62.903 -6.803 RESID 278 (C): CB 30.859 30.859 28.088 2.771 RESID 278 (C): H 6.890 6.890 9.145 -2.255 RESID 279 (D): N 117.241 117.241 115.480 1.761 RESID 279 (D): HA 4.680 4.680 4.795 -0.115 RESID 279 (D): C 177.200 177.200 176.283 0.917 RESID 279 (D): CA 55.700 55.700 53.091 2.609 RESID 279 (D): CB 40.000 40.000 43.057 -3.057 RESID 279 (D): H 8.387 8.387 7.630 0.757 RESID 280 (T): N 121.511 121.511 118.681 2.830 RESID 280 (T): HA 3.270 3.270 3.028 0.242 RESID 280 (T): C 176.400 176.400 175.761 0.639 RESID 280 (T): CA 60.300 60.300 64.930 -4.630 RESID 280 (T): CB 68.600 68.600 68.702 -0.102 RESID 280 (T): H 8.845 8.845 8.310 0.535 RESID 281 (S): N 118.311 118.311 116.961 1.350 RESID 281 (S): HA 4.290 4.290 4.131 0.159 RESID 281 (S): C 174.300 174.300 175.103 -0.803 RESID 281 (S): CA 62.900 62.900 61.428 1.472 RESID 281 (S): CB 63.000 63.000 62.757 0.243 RESID 281 (S): H 8.302 8.302 8.989 -0.687 RESID 282 (N): N 116.341 116.341 117.540 -1.199 RESID 282 (N): HA 5.020 5.020 4.540 0.480 RESID 282 (N): C 175.700 175.700 175.649 0.051 RESID 282 (N): CA 52.300 52.300 53.940 -1.640 RESID 282 (N): CB 39.100 39.100 38.660 0.440 RESID 282 (N): H 8.177 8.177 7.514 0.663 RESID 283 (F): N 121.126 121.126 118.787 2.339 RESID 283 (F): HA 4.760 4.760 4.539 0.221 RESID 283 (F): C 174.800 174.800 176.629 -1.829 RESID 283 (F): CA 53.000 53.000 59.495 -6.495 RESID 283 (F): CB 37.747 37.747 39.817 -2.070 RESID 283 (F): H 7.602 7.602 7.578 0.024 RESID 284 (S): N 115.267 115.267 109.497 5.770 RESID 284 (S): HA 4.540 4.540 4.449 0.091 RESID 284 (S): C 172.200 172.200 172.439 -0.239 RESID 284 (S): CA 59.200 59.200 58.719 0.481 RESID 284 (S): CB 63.800 63.800 63.397 0.403 RESID 284 (S): H 8.080 8.080 8.514 -0.434 RESID 285 (D): N 117.352 117.352 120.883 -3.531 RESID 285 (D): HA 4.130 4.130 4.889 -0.759 RESID 285 (D): C 176.100 176.100 174.103 1.997 RESID 285 (D): CA 55.700 55.700 53.176 2.524 RESID 285 (D): CB 40.700 40.700 44.092 -3.392 RESID 285 (D): H 7.902 7.902 7.573 0.329 RESID 286 (Y): N 121.600 121.600 122.243 -0.643 RESID 286 (Y): HA 3.870 3.870 4.645 -0.775 RESID 286 (Y): C 175.100 175.100 174.729 0.371 RESID 286 (Y): CA 61.200 61.200 57.812 3.388 RESID 286 (Y): CB 39.900 39.900 39.216 0.684 RESID 286 (Y): H 9.200 9.200 8.444 0.756 RESID 287 (I): N 126.000 126.000 128.351 -2.351 RESID 287 (I): HA 4.040 4.040 3.940 0.100 RESID 287 (I): C 173.800 173.800 175.349 -1.549 RESID 287 (I): CA 63.100 63.100 61.721 1.379 RESID 287 (I): CB 40.982 40.982 39.313 1.669 RESID 287 (I): H 7.180 7.180 8.402 -1.222 RESID 288 (R): N 111.075 111.075 114.172 -3.097 RESID 288 (R): HA 4.510 4.510 3.947 0.563 RESID 288 (R): C 173.800 173.800 174.800 -1.000 RESID 288 (R): CA 56.000 56.000 55.294 0.706 RESID 288 (R): CB 31.000 31.000 31.073 -0.073 RESID 288 (R): H 6.310 6.310 7.032 -0.722 RESID 289 (G): N 105.011 105.011 108.408 -3.397 RESID 289 (G): C 174.000 174.000 173.516 0.484 RESID 289 (G): CA 44.900 44.900 45.151 -0.251 RESID 289 (G): H 8.540 8.540 8.580 -0.040 RESID 290 (G): N 105.652 105.652 108.109 -2.457 RESID 290 (G): C 173.400 173.400 172.965 0.435 RESID 290 (G): CA 44.600 44.600 44.697 -0.097 RESID 290 (G): H 8.172 8.172 8.000 0.172 RESID 291 (I): N 126.175 126.175 124.748 1.427 RESID 291 (I): HA 4.930 4.930 5.011 -0.081 RESID 291 (I): C 175.400 175.400 173.956 1.444 RESID 291 (I): CA 60.500 60.500 60.339 0.161 RESID 291 (I): CB 40.912 40.912 42.291 -1.379 RESID 291 (I): H 9.396 9.396 9.240 0.156 RESID 292 (V): N 127.800 127.800 127.090 0.710 RESID 292 (V): HA 4.960 4.960 5.016 -0.056 RESID 292 (V): C 173.100 173.100 173.758 -0.658 RESID 292 (V): CA 57.800 57.800 59.085 -1.285 RESID 292 (V): CB 34.350 34.350 35.387 -1.037 RESID 292 (V): H 9.432 9.432 9.288 0.144 RESID 293 (S): N 120.970 120.970 124.355 -3.385 RESID 293 (S): HA 5.380 5.380 5.699 -0.319 RESID 293 (S): C 173.300 173.300 173.057 0.243 RESID 293 (S): CA 56.700 56.700 56.816 -0.116 RESID 293 (S): CB 66.000 66.000 66.671 -0.671 RESID 293 (S): H 8.620 8.620 9.295 -0.675 RESID 294 (Q): N 122.400 122.400 122.546 -0.146 RESID 294 (Q): HA 4.250 4.250 4.712 -0.462 RESID 294 (Q): C 175.600 175.600 175.232 0.368 RESID 294 (Q): CA 56.200 56.200 55.028 1.172 RESID 294 (Q): CB 30.700 30.700 30.076 0.624 RESID 294 (Q): H 8.400 8.400 9.372 -0.972 RESID 295 (V): N 124.450 124.450 121.724 2.726 RESID 295 (V): HA 4.110 4.110 4.295 -0.185 RESID 295 (V): C 175.500 175.500 174.753 0.747 RESID 295 (V): CA 61.400 61.400 60.628 0.772 RESID 295 (V): CB 33.600 33.600 33.765 -0.165 RESID 295 (V): H 8.584 8.584 9.116 -0.532 RESID 296 (K): N 126.326 126.326 129.491 -3.165 RESID 296 (K): HA 4.350 4.350 4.290 0.060 RESID 296 (K): C 175.800 175.800 176.133 -0.333 RESID 296 (K): CA 55.700 55.700 55.370 0.331 RESID 296 (K): CB 32.300 32.300 30.981 1.319 RESID 296 (K): H 8.504 8.504 8.392 0.112 RESID 297 (V): N 123.000 123.000 122.392 0.608 RESID 297 (V): HA 4.280 4.280 4.377 -0.097 RESID 297 (V): CA 59.500 59.500 58.886 0.614 RESID 297 (V): CB 32.600 32.600 30.716 1.884 RESID 297 (V): H 8.033 8.033 7.742 0.291 RESID 298 (P): HA 4.310 4.310 4.353 -0.043 RESID 298 (P): C 176.600 176.600 175.741 0.859 RESID 298 (P): CA 63.100 63.100 63.599 -0.499 RESID 298 (P): CB 32.100 32.100 31.800 0.300 RESID 299 (K): N 121.600 121.600 122.789 -1.189 RESID 299 (K): HA 4.300 4.300 4.552 -0.252 RESID 299 (K): CA 56.300 56.300 54.649 1.651 RESID 299 (K): CB 32.167 32.167 34.340 -2.172 RESID 299 (K): H 8.270 8.270 8.004 0.266 RESID 300 (K): N 121.600 121.600 122.632 -1.032 RESID 300 (K): HA 4.300 4.300 4.353 -0.053 RESID 300 (K): C 176.300 176.300 177.207 -0.907 RESID 300 (K): CA 56.200 56.200 56.449 -0.249 RESID 300 (K): CB 33.200 33.200 32.787 0.413 RESID 300 (K): H 8.270 8.270 8.384 -0.114 RESID 301 (I): N 122.500 122.500 128.342 -5.842 RESID 301 (I): HA 4.930 4.930 4.080 0.850 RESID 301 (I): CA 60.900 60.900 62.176 -1.276 RESID 301 (I): CB 41.035 41.035 37.087 3.947 RESID 301 (I): H 8.140 8.140 8.760 -0.620 RESID 302 (S): N 114.296 114.296 123.836 -9.540 RESID 302 (S): HA 4.408 4.408 4.588 -0.180 RESID 302 (S): C 173.000 173.000 173.492 -0.492 RESID 302 (S): CA 58.200 58.200 57.562 0.638 RESID 302 (S): CB 63.887 63.887 63.255 0.632 RESID 302 (S): H 8.269 8.269 8.195 0.074 RESID 303 (F): N 123.025 123.025 121.127 1.898 RESID 303 (F): HA 4.656 4.656 4.817 -0.161 RESID 303 (F): CA 52.700 52.700 55.978 -3.278 RESID 303 (F): CB 39.427 39.427 40.336 -0.909 RESID 303 (F): H 7.998 7.998 7.543 0.455 RESID 304 (K): HA 4.290 4.290 4.053 0.237 RESID 304 (K): C 176.000 176.000 175.734 0.266 RESID 304 (K): CA 56.200 56.200 57.348 -1.148 RESID 304 (K): CB 33.300 33.300 32.501 0.799 RESID 305 (S): N 117.130 117.130 118.536 -1.406 RESID 305 (S): HA 4.410 4.410 4.694 -0.284 RESID 305 (S): C 173.900 173.900 173.436 0.464 RESID 305 (S): CA 58.100 58.100 57.668 0.432 RESID 305 (S): CB 63.900 63.900 65.364 -1.464 RESID 305 (S): H 8.168 8.168 8.226 -0.058 RESID 306 (L): N 125.211 125.211 125.947 -0.736 RESID 306 (L): HA 4.600 4.600 4.627 -0.027 RESID 306 (L): CA 53.200 53.200 52.518 0.682 RESID 306 (L): CB 41.873 41.873 42.780 -0.907 RESID 306 (L): H 8.214 8.214 8.372 -0.158 RESID 307 (P): HA 4.380 4.380 4.365 0.015 RESID 307 (P): C 176.700 176.700 176.190 0.510 RESID 307 (P): CA 63.200 63.200 63.762 -0.562 RESID 307 (P): CB 32.000 32.000 32.059 -0.059 RESID 308 (A): N 123.975 123.975 121.946 2.029 RESID 308 (A): HA 4.260 4.260 4.451 -0.191 RESID 308 (A): C 177.900 177.900 177.461 0.439 RESID 308 (A): CA 52.800 52.800 51.305 1.495 RESID 308 (A): CB 19.200 19.200 20.087 -0.887 RESID 308 (A): H 8.318 8.318 7.592 0.726 RESID 309 (S): N 114.167 114.167 114.483 -0.316 RESID 309 (S): HA 4.380 4.380 4.403 -0.023 RESID 309 (S): C 174.300 174.300 174.799 -0.499 RESID 309 (S): CA 58.200 58.200 57.644 0.556 RESID 309 (S): CB 63.800 63.800 63.527 0.273 RESID 309 (S): H 8.150 8.150 8.066 0.084 RESID 310 (L): N 123.985 123.985 121.754 2.231 RESID 310 (L): HA 4.400 4.400 4.338 0.062 RESID 310 (L): C 176.900 176.900 175.298 1.602 RESID 310 (L): CA 55.300 55.300 55.279 0.021 RESID 310 (L): CB 42.312 42.312 42.538 -0.226 RESID 310 (L): H 8.185 8.185 8.105 0.080 RESID 311 (V): N 120.941 120.941 122.076 -1.135 RESID 311 (V): HA 4.130 4.130 4.513 -0.383 RESID 311 (V): C 175.100 175.100 175.736 -0.636 RESID 311 (V): CA 62.200 62.200 60.512 1.688 RESID 311 (V): CB 32.900 32.900 32.948 -0.048 RESID 311 (V): H 7.989 7.989 8.235 -0.246 N HA C CA CB H RESID 203 (G): 3.095 ----- -0.698 0.360 ----- -0.673 RESID 204 (E): -1.140 0.169 -1.423 -1.680 1.369 -0.192 RESID 205 (E): 3.068 0.053 -0.898 -0.588 0.420 0.299 RESID 206 (M): 0.694 0.159 0.308 -0.272 1.856 0.526 RESID 207 (V): 4.252 -0.350 0.939 1.838 -0.336 -0.563 RESID 208 (L): -3.107 -0.293 -0.457 1.014 2.874 -0.452 RESID 209 (T): -3.353 0.316 -0.913 -4.765 0.864 0.084 RESID 210 (D): 2.499 0.236 0.508 -0.850 0.949 -0.349 RESID 211 (S): -0.870 0.181 1.099 -0.644 0.307 0.645 RESID 212 (N): -3.418 0.142 -0.588 0.052 0.326 -0.054 RESID 213 (G): -4.905 ----- -0.148 0.270 ----- -0.314 RESID 214 (E): -1.282 -0.129 0.688 0.527 0.498 -0.022 RESID 215 (Q): -3.128 -0.134 ----- 1.062 -0.388 -0.122 RESID 216 (P): ----- -0.033 1.082 0.299 0.560 ----- RESID 217 (L): -2.224 -0.024 0.342 1.035 -0.257 0.495 RESID 218 (S): -5.480 0.594 -0.114 -0.163 2.048 -0.434 RESID 219 (A): -4.597 0.035 -0.120 0.599 0.397 -0.046 RESID 220 (M): -4.522 0.624 0.907 -0.786 -0.619 0.006 RESID 221 (V): -3.215 0.024 -0.188 0.797 1.787 -0.476 RESID 222 (S): -3.079 0.275 -0.580 -1.153 1.382 0.502 RESID 223 (M): -0.585 -0.399 -0.362 -0.055 -3.532 -0.330 RESID 224 (V): -1.340 0.335 0.455 1.341 -0.498 -1.706 RESID 225 (T): -6.113 -0.271 -0.029 -0.348 1.040 -0.304 RESID 226 (K): -5.082 0.149 -1.055 -2.065 0.395 -0.568 RESID 227 (D): 0.782 -0.384 -1.508 0.146 -1.941 -0.637 RESID 228 (N): -4.335 0.223 ----- -2.388 -0.709 0.455 RESID 229 (P): ----- -0.305 -0.551 0.667 2.282 ----- RESID 230 (G): -2.798 ----- 0.365 1.591 ----- -0.007 RESID 231 (V): -3.243 -1.256 1.419 3.274 -1.379 0.257 RESID 232 (V): 6.562 -0.423 0.525 1.407 -3.717 -0.301 RESID 233 (T): 1.205 -0.356 0.438 -0.596 -0.449 -0.396 RESID 234 (C): 2.564 0.121 -1.429 1.544 0.218 -0.376 RESID 235 (L): -2.285 -0.065 0.286 0.013 0.467 -0.576 RESID 236 (D): -4.231 0.628 -1.373 -1.551 -0.941 -0.308 RESID 237 (E): -2.042 -0.442 -0.893 0.174 -0.883 -0.580 RESID 238 (A): -2.347 0.207 -0.626 0.122 1.907 0.116 RESID 239 (R): -5.279 -0.030 1.241 -0.252 0.526 0.139 RESID 240 (H): 0.011 0.012 -0.072 1.004 0.248 -0.384 RESID 241 (G): -0.141 ----- 0.445 0.536 ----- 0.497 RESID 242 (F): 3.375 -0.223 -0.492 -2.067 -0.883 1.960 RESID 243 (E): -1.655 -0.035 0.044 0.532 0.727 0.222 RESID 244 (T): 3.412 -0.230 -0.456 0.667 0.510 0.406 RESID 245 (G): -0.016 ----- 0.311 -0.474 ----- -0.528 RESID 246 (D): 0.171 -0.345 -0.618 1.992 -1.511 -0.031 RESID 247 (F): -0.652 -0.135 1.376 -0.404 0.197 -0.051 RESID 248 (V): -7.988 0.340 1.020 -0.930 0.501 -0.205 RESID 249 (S): -3.772 -0.097 -0.328 -0.246 -0.344 -0.503 RESID 250 (F): -1.340 0.413 -0.815 0.172 1.354 0.177 RESID 251 (S): -3.669 -0.098 -0.573 0.218 0.020 -0.710 RESID 252 (E): -6.596 -0.170 -0.022 0.326 0.962 -0.122 RESID 253 (V): 2.365 -0.645 2.170 2.677 -0.981 0.680 RESID 254 (Q): -2.161 0.035 1.517 -0.388 -1.379 -0.204 RESID 255 (G): 4.913 ----- 0.134 0.019 ----- 0.659 RESID 256 (M): 3.565 -0.387 -0.909 0.869 2.826 -1.617 RESID 257 (I): -4.113 -0.384 0.961 0.196 -0.525 -0.468 RESID 258 (Q): 1.932 -0.403 0.478 1.272 -4.050 0.314 RESID 259 (L): -3.034 0.377 -0.701 -0.475 0.809 -0.254 RESID 260 (N): -2.931 -0.241 -0.013 -0.907 -0.866 -1.079 RESID 261 (G): 4.810 ----- 0.970 1.494 ----- 0.744 RESID 262 (C): -2.736 0.074 0.214 -0.884 -0.784 -0.150 RESID 263 (Q): -1.430 0.031 ----- -0.251 -1.141 0.075 RESID 264 (P): ----- -0.041 -0.098 0.751 -0.177 ----- RESID 265 (M): 3.035 -0.045 -0.871 -0.109 -0.564 0.141 RESID 266 (E): 3.734 -0.025 1.949 -0.024 0.698 0.158 RESID 267 (I): -2.236 0.754 3.668 0.989 -0.333 -0.675 RESID 268 (K): -0.427 -0.105 0.590 2.036 -1.637 -0.786 RESID 269 (V): 2.868 -0.500 0.344 3.087 0.422 0.279 RESID 270 (L): 1.984 0.032 -0.975 -0.348 0.781 -1.108 RESID 271 (G): 4.444 ----- ----- -0.198 ----- 0.363 RESID 272 (P): ----- -0.128 ----- -0.559 0.220 ----- RESID 273 (Y): -2.071 0.042 0.828 1.797 1.705 0.333 RESID 274 (T): -3.842 0.528 2.028 -0.401 1.380 -0.360 RESID 275 (F): -4.051 -0.455 -0.909 1.703 -1.135 -0.972 RESID 276 (S): 1.991 0.063 1.802 -0.173 0.633 1.100 RESID 277 (I): -3.891 0.205 -1.153 1.045 -2.153 -0.524 RESID 278 (C): -4.069 0.959 -1.090 -6.803 2.771 -2.255 RESID 279 (D): 1.761 -0.115 0.917 2.609 -3.057 0.757 RESID 280 (T): 2.830 0.242 0.639 -4.630 -0.102 0.535 RESID 281 (S): 1.350 0.159 -0.803 1.472 0.243 -0.687 RESID 282 (N): -1.199 0.480 0.051 -1.640 0.440 0.663 RESID 283 (F): 2.339 0.221 -1.829 -6.495 -2.070 0.024 RESID 284 (S): 5.770 0.091 -0.239 0.481 0.403 -0.434 RESID 285 (D): -3.531 -0.759 1.997 2.524 -3.392 0.329 RESID 286 (Y): -0.643 -0.775 0.371 3.388 0.684 0.756 RESID 287 (I): -2.351 0.100 -1.549 1.379 1.669 -1.222 RESID 288 (R): -3.097 0.563 -1.000 0.706 -0.073 -0.722 RESID 289 (G): -3.397 ----- 0.484 -0.251 ----- -0.040 RESID 290 (G): -2.457 ----- 0.435 -0.097 ----- 0.172 RESID 291 (I): 1.427 -0.081 1.444 0.161 -1.379 0.156 RESID 292 (V): 0.710 -0.056 -0.658 -1.285 -1.037 0.144 RESID 293 (S): -3.385 -0.319 0.243 -0.116 -0.671 -0.675 RESID 294 (Q): -0.146 -0.462 0.368 1.172 0.624 -0.972 RESID 295 (V): 2.726 -0.185 0.747 0.772 -0.165 -0.532 RESID 296 (K): -3.165 0.060 -0.333 0.331 1.319 0.112 RESID 297 (V): 0.608 -0.097 ----- 0.614 1.884 0.291 RESID 298 (P): ----- -0.043 0.859 -0.499 0.300 ----- RESID 299 (K): -1.189 -0.252 ----- 1.651 -2.172 0.266 RESID 300 (K): -1.032 -0.053 -0.907 -0.249 0.413 -0.114 RESID 301 (I): -5.842 0.850 ----- -1.276 3.947 -0.620 RESID 302 (S): -9.540 -0.180 -0.492 0.638 0.632 0.074 RESID 303 (F): 1.898 -0.161 ----- -3.278 -0.909 0.455 RESID 304 (K): ----- 0.237 0.266 -1.148 0.799 ----- RESID 305 (S): -1.406 -0.284 0.464 0.432 -1.464 -0.058 RESID 306 (L): -0.736 -0.027 ----- 0.682 -0.907 -0.158 RESID 307 (P): ----- 0.015 0.510 -0.562 -0.059 ----- RESID 308 (A): 2.029 -0.191 0.439 1.495 -0.887 0.726 RESID 309 (S): -0.316 -0.023 -0.499 0.556 0.273 0.084 RESID 310 (L): 2.231 0.062 1.602 0.021 -0.226 0.080 RESID 311 (V): -1.135 -0.383 -0.636 1.688 -0.048 -0.246 DATA CS_STAT_INFO N RMS: 3.289 ppm Count: 103 Average Difference: 0.967 +/- 3.159 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 120 Average Difference: -0.015 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 100 Average Difference: -0.091 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 1.635 ppm Count: 110 Average Difference: -0.060 +/- 1.641 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 100 Average Difference: -0.017 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 103 Average Difference: 0.119 +/- 0.596 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 116.582 3.717 RESID 202 (F): HA 4.610 4.610 4.347 0.263 RESID 202 (F): C 176.200 176.200 176.840 -0.640 RESID 202 (F): CA 57.800 57.800 58.066 -0.266 RESID 202 (F): CB 39.500 39.500 37.156 2.344 RESID 202 (F): H 8.290 8.290 8.671 -0.381 RESID 203 (G): N 110.325 110.325 106.908 3.417 RESID 203 (G): C 174.300 174.300 175.542 -1.242 RESID 203 (G): CA 45.400 45.400 46.485 -1.085 RESID 203 (G): H 8.264 8.264 8.595 -0.331 RESID 204 (E): N 120.500 120.500 120.825 -0.325 RESID 204 (E): HA 4.280 4.280 3.978 0.302 RESID 204 (E): C 176.500 176.500 177.750 -1.250 RESID 204 (E): CA 56.600 56.600 58.469 -1.869 RESID 204 (E): CB 30.500 30.500 27.976 2.524 RESID 204 (E): H 8.390 8.390 8.663 -0.273 RESID 205 (E): N 121.326 121.326 118.265 3.061 RESID 205 (E): HA 4.230 4.230 4.146 0.084 RESID 205 (E): C 176.300 176.300 177.506 -1.206 RESID 205 (E): CA 56.700 56.700 57.480 -0.780 RESID 205 (E): CB 30.200 30.200 29.870 0.330 RESID 205 (E): H 8.510 8.510 7.692 0.818 RESID 206 (M): N 121.575 121.575 120.921 0.654 RESID 206 (M): HA 4.430 4.430 4.357 0.073 RESID 206 (M): C 175.700 175.700 175.365 0.335 RESID 206 (M): CA 55.600 55.600 55.155 0.445 RESID 206 (M): CB 33.000 33.000 31.100 1.900 RESID 206 (M): H 8.280 8.280 8.143 0.137 RESID 207 (V): N 122.300 122.300 117.734 4.566 RESID 207 (V): HA 4.090 4.090 4.448 -0.358 RESID 207 (V): C 175.900 175.900 174.643 1.257 RESID 207 (V): CA 62.300 62.300 60.054 2.246 RESID 207 (V): CB 32.800 32.800 33.965 -1.165 RESID 207 (V): H 8.130 8.130 8.394 -0.264 RESID 208 (L): N 126.441 126.441 122.807 3.634 RESID 208 (L): HA 4.450 4.450 4.745 -0.295 RESID 208 (L): C 177.300 177.300 176.530 0.770 RESID 208 (L): CA 55.000 55.000 54.577 0.423 RESID 208 (L): CB 42.400 42.400 40.864 1.536 RESID 208 (L): H 8.362 8.362 8.518 -0.156 RESID 209 (T): N 114.752 114.752 113.577 1.175 RESID 209 (T): HA 4.350 4.350 4.490 -0.140 RESID 209 (T): C 174.200 174.200 174.748 -0.548 RESID 209 (T): CA 61.600 61.600 61.286 0.314 RESID 209 (T): CB 69.925 69.925 69.384 0.541 RESID 209 (T): H 8.087 8.087 8.004 0.083 RESID 210 (D): N 122.500 122.500 121.191 1.309 RESID 210 (D): HA 4.640 4.640 4.569 0.071 RESID 210 (D): C 176.500 176.500 176.358 0.142 RESID 210 (D): CA 54.300 54.300 55.768 -1.468 RESID 210 (D): CB 41.400 41.400 40.899 0.501 RESID 210 (D): H 8.324 8.324 8.623 -0.299 RESID 211 (S): N 116.300 116.300 115.507 0.793 RESID 211 (S): HA 4.430 4.430 4.519 -0.089 RESID 211 (S): C 174.700 174.700 173.624 1.076 RESID 211 (S): CA 58.600 58.600 57.980 0.620 RESID 211 (S): CB 63.700 63.700 64.266 -0.566 RESID 211 (S): H 8.295 8.295 8.342 -0.047 RESID 212 (N): N 120.626 120.626 122.204 -1.578 RESID 212 (N): HA 4.730 4.730 4.708 0.022 RESID 212 (N): C 175.800 175.800 176.094 -0.294 RESID 212 (N): CA 53.600 53.600 53.257 0.343 RESID 212 (N): CB 39.000 39.000 37.854 1.146 RESID 212 (N): H 8.500 8.500 8.652 -0.152 RESID 213 (G): N 108.767 108.767 114.660 -5.893 RESID 213 (G): C 174.100 174.100 173.935 0.165 RESID 213 (G): CA 45.400 45.400 44.801 0.599 RESID 213 (G): H 8.278 8.278 8.717 -0.439 RESID 214 (E): N 120.375 120.375 123.106 -2.731 RESID 214 (E): HA 4.270 4.270 4.328 -0.058 RESID 214 (E): C 176.300 176.300 175.807 0.493 RESID 214 (E): CA 56.400 56.400 56.326 0.074 RESID 214 (E): CB 30.500 30.500 29.598 0.902 RESID 214 (E): H 8.207 8.207 8.206 0.001 RESID 215 (Q): N 122.350 122.350 125.385 -3.035 RESID 215 (Q): HA 4.590 4.590 4.757 -0.167 RESID 215 (Q): CA 53.600 53.600 52.962 0.638 RESID 215 (Q): CB 28.870 28.870 29.029 -0.159 RESID 215 (Q): H 8.410 8.410 8.362 0.048 RESID 216 (P): HA 4.430 4.430 4.374 0.056 RESID 216 (P): C 176.700 176.700 176.358 0.342 RESID 216 (P): CA 62.800 62.800 62.527 0.273 RESID 216 (P): CB 32.700 32.700 32.242 0.459 RESID 217 (L): N 124.300 124.300 125.327 -1.027 RESID 217 (L): HA 4.500 4.500 4.344 0.156 RESID 217 (L): C 176.200 176.200 175.968 0.232 RESID 217 (L): CA 55.300 55.300 55.842 -0.542 RESID 217 (L): CB 42.980 42.980 41.494 1.486 RESID 217 (L): H 8.570 8.570 8.666 -0.096 RESID 218 (S): N 115.300 115.300 121.794 -6.494 RESID 218 (S): HA 5.790 5.790 5.324 0.466 RESID 218 (S): C 172.900 172.900 172.880 0.020 RESID 218 (S): CA 57.200 57.200 57.034 0.166 RESID 218 (S): CB 67.300 67.300 66.214 1.086 RESID 218 (S): H 8.260 8.260 8.167 0.093 RESID 219 (A): N 123.275 123.275 124.536 -1.261 RESID 219 (A): HA 4.780 4.780 4.810 -0.030 RESID 219 (A): C 175.300 175.300 175.011 0.289 RESID 219 (A): CA 51.200 51.200 51.410 -0.210 RESID 219 (A): CB 22.900 22.900 22.198 0.702 RESID 219 (A): H 9.353 9.353 9.148 0.205 RESID 220 (M): N 118.970 118.970 120.893 -1.923 RESID 220 (M): HA 5.080 5.080 4.414 0.666 RESID 220 (M): C 176.300 176.300 175.824 0.476 RESID 220 (M): CA 54.700 54.700 55.689 -0.989 RESID 220 (M): CB 32.900 32.900 33.019 -0.119 RESID 220 (M): H 8.748 8.748 8.551 0.197 RESID 221 (V): N 124.211 124.211 124.700 -0.489 RESID 221 (V): HA 3.920 3.920 3.937 -0.017 RESID 221 (V): C 175.100 175.100 175.314 -0.214 RESID 221 (V): CA 64.000 64.000 63.490 0.509 RESID 221 (V): CB 33.500 33.500 31.364 2.136 RESID 221 (V): H 8.114 8.114 8.559 -0.445 RESID 222 (S): N 119.075 119.075 121.594 -2.519 RESID 222 (S): HA 4.720 4.720 4.587 0.133 RESID 222 (S): C 173.600 173.600 174.485 -0.885 RESID 222 (S): CA 58.200 58.200 59.251 -1.051 RESID 222 (S): CB 65.700 65.700 64.572 1.128 RESID 222 (S): H 9.344 9.344 8.994 0.350 RESID 223 (M): N 119.367 119.367 117.168 2.199 RESID 223 (M): HA 4.040 4.040 4.575 -0.535 RESID 223 (M): C 173.100 173.100 173.444 -0.344 RESID 223 (M): CA 55.100 55.100 54.780 0.320 RESID 223 (M): CB 32.700 32.700 36.483 -3.784 RESID 223 (M): H 7.450 7.450 7.468 -0.018 RESID 224 (V): N 121.000 121.000 122.444 -1.444 RESID 224 (V): HA 4.650 4.650 4.297 0.353 RESID 224 (V): C 175.600 175.600 175.561 0.039 RESID 224 (V): CA 61.900 61.900 59.843 2.057 RESID 224 (V): CB 34.491 34.491 34.679 -0.188 RESID 224 (V): H 5.910 5.910 6.850 -0.940 RESID 225 (T): N 115.726 115.726 119.288 -3.562 RESID 225 (T): HA 4.250 4.250 4.575 -0.325 RESID 225 (T): C 173.600 173.600 174.118 -0.518 RESID 225 (T): CA 60.900 60.900 59.969 0.931 RESID 225 (T): CB 70.700 70.700 70.286 0.414 RESID 225 (T): H 8.435 8.435 9.086 -0.651 RESID 226 (K): N 122.675 122.675 127.922 -5.247 RESID 226 (K): HA 4.290 4.290 4.236 0.054 RESID 226 (K): C 174.200 174.200 175.150 -0.950 RESID 226 (K): CA 54.700 54.700 57.179 -2.479 RESID 226 (K): CB 32.100 32.100 32.009 0.091 RESID 226 (K): H 8.286 8.286 8.890 -0.604 RESID 227 (D): N 123.841 123.841 124.003 -0.162 RESID 227 (D): HA 4.400 4.400 4.778 -0.378 RESID 227 (D): C 172.100 172.100 173.204 -1.104 RESID 227 (D): CA 52.800 52.800 52.808 -0.008 RESID 227 (D): CB 43.400 43.400 45.375 -1.975 RESID 227 (D): H 8.387 8.387 9.242 -0.855 RESID 228 (N): N 113.926 113.926 118.145 -4.219 RESID 228 (N): HA 5.290 5.290 5.066 0.224 RESID 228 (N): CA 48.600 48.600 50.858 -2.259 RESID 228 (N): CB 39.500 39.500 40.169 -0.669 RESID 228 (N): H 8.812 8.812 8.341 0.471 RESID 229 (P): HA 4.680 4.680 4.813 -0.133 RESID 229 (P): C 175.700 175.700 176.057 -0.357 RESID 229 (P): CA 63.500 63.500 62.717 0.783 RESID 229 (P): CB 35.200 35.200 32.791 2.409 RESID 230 (G): N 105.741 105.741 108.384 -2.643 RESID 230 (G): C 173.200 173.200 172.827 0.373 RESID 230 (G): CA 46.500 46.500 44.632 1.868 RESID 230 (G): H 8.480 8.480 8.039 0.441 RESID 231 (V): N 121.525 121.525 124.282 -2.757 RESID 231 (V): HA 4.220 4.220 5.474 -1.254 RESID 231 (V): C 175.800 175.800 174.081 1.719 RESID 231 (V): CA 62.500 62.500 59.004 3.496 RESID 231 (V): CB 33.400 33.400 35.309 -1.909 RESID 231 (V): H 8.178 8.178 7.853 0.325 RESID 232 (V): N 131.550 131.550 125.308 6.242 RESID 232 (V): HA 4.510 4.510 5.132 -0.622 RESID 232 (V): C 174.500 174.500 174.050 0.450 RESID 232 (V): CA 60.600 60.600 59.559 1.041 RESID 232 (V): CB 32.477 32.477 36.721 -4.244 RESID 232 (V): H 9.260 9.260 9.607 -0.347 RESID 233 (T): N 121.082 121.082 119.251 1.831 RESID 233 (T): HA 4.920 4.920 5.581 -0.661 RESID 233 (T): C 174.900 174.900 174.571 0.329 RESID 233 (T): CA 61.400 61.400 60.541 0.859 RESID 233 (T): CB 70.300 70.300 71.030 -0.730 RESID 233 (T): H 8.702 8.702 9.210 -0.508 RESID 234 (C): N 125.711 125.711 122.022 3.689 RESID 234 (C): HA 5.070 5.070 4.933 0.137 RESID 234 (C): C 173.700 173.700 175.174 -1.474 RESID 234 (C): CA 59.200 59.200 58.081 1.119 RESID 234 (C): CB 29.900 29.900 29.702 0.198 RESID 234 (C): H 8.962 8.962 9.066 -0.104 RESID 235 (L): N 122.311 122.311 125.633 -3.322 RESID 235 (L): HA 4.030 4.030 4.039 -0.009 RESID 235 (L): C 177.000 177.000 176.990 0.010 RESID 235 (L): CA 56.000 56.000 56.288 -0.288 RESID 235 (L): CB 43.130 43.130 42.886 0.244 RESID 235 (L): H 8.213 8.213 8.800 -0.587 RESID 236 (D): N 122.000 122.000 123.852 -1.852 RESID 236 (D): HA 4.020 4.020 3.514 0.506 RESID 236 (D): C 175.600 175.600 177.362 -1.762 RESID 236 (D): CA 55.400 55.400 56.909 -1.509 RESID 236 (D): CB 39.300 39.300 40.129 -0.829 RESID 236 (D): H 8.410 8.410 8.596 -0.186 RESID 237 (E): N 114.911 114.911 119.140 -4.229 RESID 237 (E): HA 3.540 3.540 4.054 -0.514 RESID 237 (E): C 175.400 175.400 176.740 -1.340 RESID 237 (E): CA 57.600 57.600 57.959 -0.360 RESID 237 (E): CB 28.300 28.300 29.471 -1.171 RESID 237 (E): H 7.655 7.655 8.279 -0.624 RESID 238 (A): N 121.026 121.026 122.492 -1.466 RESID 238 (A): HA 4.380 4.380 4.364 0.016 RESID 238 (A): C 176.100 176.100 176.506 -0.406 RESID 238 (A): CA 51.900 51.900 51.584 0.316 RESID 238 (A): CB 20.300 20.300 18.351 1.949 RESID 238 (A): H 7.467 7.467 7.946 -0.479 RESID 239 (R): N 119.941 119.941 124.197 -4.256 RESID 239 (R): HA 4.000 4.000 4.180 -0.180 RESID 239 (R): C 177.500 177.500 176.974 0.526 RESID 239 (R): CA 55.900 55.900 55.242 0.658 RESID 239 (R): CB 29.600 29.600 29.211 0.389 RESID 239 (R): H 8.135 8.135 7.601 0.534 RESID 240 (H): N 120.575 120.575 121.422 -0.847 RESID 240 (H): HA 4.020 4.020 3.744 0.276 RESID 240 (H): C 175.700 175.700 175.762 -0.062 RESID 240 (H): CA 57.300 57.300 56.790 0.510 RESID 240 (H): CB 29.059 29.059 28.354 0.705 RESID 240 (H): H 7.086 7.086 8.268 -1.182 RESID 241 (G): N 106.882 106.882 106.822 0.060 RESID 241 (G): C 175.400 175.400 174.760 0.640 RESID 241 (G): CA 45.600 45.600 44.832 0.768 RESID 241 (G): H 8.028 8.028 6.941 1.087 RESID 242 (F): N 123.975 123.975 120.918 3.057 RESID 242 (F): HA 4.670 4.670 4.667 0.003 RESID 242 (F): C 175.100 175.100 175.302 -0.202 RESID 242 (F): CA 54.200 54.200 56.496 -2.296 RESID 242 (F): CB 39.300 39.300 40.058 -0.758 RESID 242 (F): H 10.751 10.751 8.408 2.343 RESID 243 (E): N 119.167 119.167 120.054 -0.887 RESID 243 (E): HA 4.690 4.690 4.685 0.005 RESID 243 (E): C 175.800 175.800 175.821 -0.021 RESID 243 (E): CA 54.400 54.400 54.021 0.379 RESID 243 (E): CB 33.100 33.100 32.986 0.114 RESID 243 (E): H 8.858 8.858 8.513 0.345 RESID 244 (T): N 120.197 120.197 114.812 5.385 RESID 244 (T): HA 3.760 3.760 4.203 -0.443 RESID 244 (T): C 175.300 175.300 175.941 -0.641 RESID 244 (T): CA 65.700 65.700 64.087 1.613 RESID 244 (T): CB 69.300 69.300 67.979 1.321 RESID 244 (T): H 8.982 8.982 8.674 0.308 RESID 245 (G): N 117.026 117.026 115.722 1.304 RESID 245 (G): C 174.500 174.500 174.007 0.493 RESID 245 (G): CA 44.477 44.477 45.164 -0.687 RESID 245 (G): H 8.582 8.582 9.040 -0.458 RESID 246 (D): N 121.025 121.025 120.388 0.637 RESID 246 (D): HA 4.510 4.510 4.672 -0.162 RESID 246 (D): C 174.100 174.100 174.680 -0.580 RESID 246 (D): CA 55.300 55.300 54.386 0.914 RESID 246 (D): CB 41.300 41.300 42.896 -1.596 RESID 246 (D): H 7.966 7.966 7.998 -0.032 RESID 247 (F): N 117.867 117.867 117.662 0.205 RESID 247 (F): HA 5.160 5.160 5.295 -0.135 RESID 247 (F): C 176.500 176.500 175.288 1.212 RESID 247 (F): CA 56.300 56.300 57.007 -0.707 RESID 247 (F): CB 41.730 41.730 41.011 0.719 RESID 247 (F): H 8.770 8.770 8.788 -0.018 RESID 248 (V): N 110.667 110.667 118.252 -7.585 RESID 248 (V): HA 5.370 5.370 4.831 0.539 RESID 248 (V): C 175.200 175.200 173.887 1.313 RESID 248 (V): CA 58.000 58.000 58.942 -0.942 RESID 248 (V): CB 35.765 35.765 35.523 0.242 RESID 248 (V): H 8.717 8.717 9.006 -0.289 RESID 249 (S): N 112.426 112.426 115.383 -2.957 RESID 249 (S): HA 4.740 4.740 4.964 -0.224 RESID 249 (S): C 172.500 172.500 173.481 -0.981 RESID 249 (S): CA 56.500 56.500 56.014 0.486 RESID 249 (S): CB 65.700 65.700 65.835 -0.135 RESID 249 (S): H 8.447 8.447 8.982 -0.535 RESID 250 (F): N 119.556 119.556 121.625 -2.069 RESID 250 (F): HA 5.740 5.740 5.331 0.409 RESID 250 (F): C 175.400 175.400 176.231 -0.831 RESID 250 (F): CA 57.100 57.100 57.504 -0.404 RESID 250 (F): CB 43.600 43.600 42.048 1.552 RESID 250 (F): H 8.497 8.497 9.015 -0.518 RESID 251 (S): N 113.070 113.070 116.888 -3.818 RESID 251 (S): HA 4.790 4.790 4.882 -0.092 RESID 251 (S): C 173.300 173.300 173.921 -0.621 RESID 251 (S): CA 57.900 57.900 57.548 0.352 RESID 251 (S): CB 66.300 66.300 66.263 0.037 RESID 251 (S): H 8.840 8.840 9.301 -0.461 RESID 252 (E): N 112.900 112.900 119.021 -6.121 RESID 252 (E): HA 3.800 3.800 3.993 -0.193 RESID 252 (E): C 175.100 175.100 175.570 -0.470 RESID 252 (E): CA 57.900 57.900 57.689 0.211 RESID 252 (E): CB 27.500 27.500 26.985 0.515 RESID 252 (E): H 8.844 8.844 8.966 -0.122 RESID 253 (V): N 121.850 121.850 120.549 1.301 RESID 253 (V): HA 3.430 3.430 4.046 -0.616 RESID 253 (V): C 177.600 177.600 175.603 1.997 RESID 253 (V): CA 65.300 65.300 64.227 1.073 RESID 253 (V): CB 31.700 31.700 32.157 -0.457 RESID 253 (V): H 9.496 9.496 9.103 0.393 RESID 254 (Q): N 124.200 124.200 126.214 -2.014 RESID 254 (Q): HA 4.500 4.500 4.544 -0.044 RESID 254 (Q): C 178.100 178.100 177.031 1.069 RESID 254 (Q): CA 54.800 54.800 54.403 0.397 RESID 254 (Q): CB 28.900 28.900 29.579 -0.679 RESID 254 (Q): H 8.332 8.332 8.723 -0.391 RESID 255 (G): N 116.625 116.625 111.604 5.021 RESID 255 (G): C 175.200 175.200 175.081 0.119 RESID 255 (G): CA 46.500 46.500 46.545 -0.045 RESID 255 (G): H 9.548 9.548 8.830 0.718 RESID 256 (M): N 127.475 127.475 123.630 3.845 RESID 256 (M): HA 4.440 4.440 4.467 -0.027 RESID 256 (M): C 176.500 176.500 177.271 -0.771 RESID 256 (M): CA 54.500 54.500 54.833 -0.333 RESID 256 (M): CB 34.200 34.200 30.968 3.232 RESID 256 (M): H 6.530 6.530 8.244 -1.714 RESID 257 (I): N 114.067 114.067 118.098 -4.031 RESID 257 (I): HA 3.670 3.670 4.169 -0.499 RESID 257 (I): C 178.100 178.100 177.098 1.002 RESID 257 (I): CA 63.700 63.700 63.071 0.629 RESID 257 (I): CB 37.200 37.200 37.751 -0.551 RESID 257 (I): H 7.603 7.603 8.636 -1.033 RESID 258 (Q): N 121.541 121.541 120.835 0.706 RESID 258 (Q): HA 3.640 3.640 3.988 -0.348 RESID 258 (Q): C 177.800 177.800 178.033 -0.233 RESID 258 (Q): CA 59.600 59.600 58.947 0.653 RESID 258 (Q): CB 24.312 24.312 28.186 -3.873 RESID 258 (Q): H 8.412 8.412 7.889 0.523 RESID 259 (L): N 113.497 113.497 117.579 -4.082 RESID 259 (L): HA 3.950 3.950 3.567 0.383 RESID 259 (L): C 178.100 178.100 179.333 -1.233 RESID 259 (L): CA 56.200 56.200 57.410 -1.210 RESID 259 (L): CB 41.859 41.859 40.805 1.054 RESID 259 (L): H 7.100 7.100 7.368 -0.268 RESID 260 (N): N 115.282 115.282 117.738 -2.456 RESID 260 (N): HA 4.620 4.620 4.717 -0.097 RESID 260 (N): C 177.200 177.200 177.364 -0.164 RESID 260 (N): CA 54.300 54.300 55.306 -1.006 RESID 260 (N): CB 37.659 37.659 38.365 -0.706 RESID 260 (N): H 7.084 7.084 7.778 -0.694 RESID 261 (G): N 110.497 110.497 105.842 4.655 RESID 261 (G): C 174.900 174.900 174.336 0.564 RESID 261 (G): CA 45.900 45.900 44.786 1.114 RESID 261 (G): H 8.588 8.588 8.124 0.464 RESID 262 (C): N 116.756 116.756 119.628 -2.872 RESID 262 (C): HA 4.570 4.570 4.557 0.013 RESID 262 (C): C 175.100 175.100 174.482 0.618 RESID 262 (C): CA 58.000 58.000 58.316 -0.316 RESID 262 (C): CB 29.030 29.030 29.408 -0.378 RESID 262 (C): H 7.403 7.403 7.662 -0.259 RESID 263 (Q): N 122.456 122.456 125.930 -3.474 RESID 263 (Q): HA 4.450 4.450 4.469 -0.019 RESID 263 (Q): CA 54.900 54.900 54.096 0.804 RESID 263 (Q): CB 27.300 27.300 27.683 -0.383 RESID 263 (Q): H 8.670 8.670 8.357 0.313 RESID 264 (P): HA 4.540 4.540 4.625 -0.085 RESID 264 (P): C 176.000 176.000 176.358 -0.358 RESID 264 (P): CA 63.800 63.800 63.074 0.726 RESID 264 (P): CB 32.200 32.200 32.305 -0.105 RESID 265 (M): N 121.911 121.911 120.135 1.776 RESID 265 (M): HA 4.960 4.960 5.116 -0.156 RESID 265 (M): C 173.600 173.600 175.047 -1.447 RESID 265 (M): CA 53.900 53.900 52.702 1.198 RESID 265 (M): CB 36.100 36.100 35.721 0.379 RESID 265 (M): H 9.112 9.112 9.150 -0.038 RESID 266 (E): N 125.641 125.641 121.685 3.956 RESID 266 (E): HA 3.850 3.850 4.171 -0.321 RESID 266 (E): C 177.800 177.800 175.970 1.830 RESID 266 (E): CA 55.800 55.800 55.839 -0.039 RESID 266 (E): CB 30.594 30.594 29.899 0.695 RESID 266 (E): H 8.368 8.368 8.530 -0.162 RESID 267 (I): N 117.256 117.256 120.672 -3.416 RESID 267 (I): HA 5.440 5.440 4.764 0.676 RESID 267 (I): C 177.000 177.000 173.847 3.153 RESID 267 (I): CA 59.400 59.400 58.468 0.932 RESID 267 (I): CB 41.577 41.577 41.978 -0.401 RESID 267 (I): H 7.952 7.952 8.730 -0.778 RESID 268 (K): N 121.375 121.375 122.528 -1.153 RESID 268 (K): HA 4.670 4.670 4.768 -0.098 RESID 268 (K): C 175.600 175.600 175.154 0.446 RESID 268 (K): CA 55.800 55.800 54.589 1.211 RESID 268 (K): CB 34.000 34.000 34.603 -0.603 RESID 268 (K): H 7.924 7.924 8.673 -0.749 RESID 269 (V): N 126.326 126.326 123.353 2.973 RESID 269 (V): HA 3.940 3.940 4.230 -0.290 RESID 269 (V): C 175.800 175.800 175.613 0.187 RESID 269 (V): CA 65.500 65.500 62.316 3.184 RESID 269 (V): CB 31.800 31.800 31.146 0.654 RESID 269 (V): H 8.903 8.903 8.694 0.209 RESID 270 (L): N 129.100 129.100 128.163 0.937 RESID 270 (L): HA 4.570 4.570 4.164 0.406 RESID 270 (L): C 176.300 176.300 177.676 -1.376 RESID 270 (L): CA 54.800 54.800 56.246 -1.446 RESID 270 (L): CB 43.300 43.300 42.243 1.057 RESID 270 (L): H 8.094 8.094 8.504 -0.410 RESID 271 (G): N 109.811 109.811 103.677 6.134 RESID 271 (G): CA 45.000 45.000 44.929 0.071 RESID 271 (G): H 8.155 8.155 7.945 0.210 RESID 272 (P): HA 4.010 4.010 4.230 -0.220 RESID 272 (P): CA 64.200 64.200 64.493 -0.293 RESID 272 (P): CB 31.512 31.512 31.889 -0.377 RESID 273 (Y): N 110.250 110.250 114.726 -4.476 RESID 273 (Y): HA 5.070 5.070 4.830 0.240 RESID 273 (Y): C 175.700 175.700 174.738 0.962 RESID 273 (Y): CA 56.500 56.500 56.853 -0.353 RESID 273 (Y): CB 39.900 39.900 39.549 0.351 RESID 273 (Y): H 8.286 8.286 8.092 0.194 RESID 274 (T): N 109.652 109.652 113.627 -3.975 RESID 274 (T): HA 5.990 5.990 5.473 0.517 RESID 274 (T): C 175.400 175.400 173.311 2.089 RESID 274 (T): CA 59.500 59.500 60.265 -0.765 RESID 274 (T): CB 73.400 73.400 71.284 2.116 RESID 274 (T): H 7.322 7.322 7.335 -0.013 RESID 275 (F): N 117.511 117.511 124.012 -6.501 RESID 275 (F): HA 5.230 5.230 5.769 -0.539 RESID 275 (F): C 171.600 171.600 172.544 -0.944 RESID 275 (F): CA 56.600 56.600 54.707 1.893 RESID 275 (F): CB 41.400 41.400 42.753 -1.353 RESID 275 (F): H 8.450 8.450 9.584 -1.134 RESID 276 (S): N 116.875 116.875 114.788 2.087 RESID 276 (S): HA 5.750 5.750 5.585 0.165 RESID 276 (S): C 175.000 175.000 173.028 1.972 RESID 276 (S): CA 56.400 56.400 56.231 0.169 RESID 276 (S): CB 66.700 66.700 66.448 0.252 RESID 276 (S): H 10.234 10.234 9.053 1.181 RESID 277 (I): N 112.382 112.382 114.828 -2.446 RESID 277 (I): HA 4.880 4.880 4.659 0.221 RESID 277 (I): C 174.700 174.700 176.506 -1.806 RESID 277 (I): CA 59.900 59.900 58.794 1.106 RESID 277 (I): CB 39.400 39.400 40.532 -1.132 RESID 277 (I): H 8.372 8.372 8.779 -0.407 RESID 278 (C): N 117.170 117.170 119.283 -2.113 RESID 278 (C): HA 4.870 4.870 4.060 0.810 RESID 278 (C): C 172.700 172.700 174.319 -1.619 RESID 278 (C): CA 56.100 56.100 61.900 -5.800 RESID 278 (C): CB 30.859 30.859 27.333 3.526 RESID 278 (C): H 6.890 6.890 8.813 -1.923 RESID 279 (D): N 117.241 117.241 118.213 -0.972 RESID 279 (D): HA 4.680 4.680 4.939 -0.259 RESID 279 (D): C 177.200 177.200 176.553 0.647 RESID 279 (D): CA 55.700 55.700 52.894 2.806 RESID 279 (D): CB 40.000 40.000 43.899 -3.899 RESID 279 (D): H 8.387 8.387 7.415 0.972 RESID 280 (T): N 121.511 121.511 119.582 1.929 RESID 280 (T): HA 3.270 3.270 3.208 0.062 RESID 280 (T): C 176.400 176.400 175.703 0.697 RESID 280 (T): CA 60.300 60.300 63.981 -3.681 RESID 280 (T): CB 68.600 68.600 68.280 0.320 RESID 280 (T): H 8.845 8.845 8.330 0.515 RESID 281 (S): N 118.311 118.311 116.347 1.964 RESID 281 (S): HA 4.290 4.290 4.193 0.097 RESID 281 (S): C 174.300 174.300 174.820 -0.520 RESID 281 (S): CA 62.900 62.900 61.389 1.511 RESID 281 (S): CB 63.000 63.000 62.692 0.308 RESID 281 (S): H 8.302 8.302 8.658 -0.356 RESID 282 (N): N 116.341 116.341 117.679 -1.338 RESID 282 (N): HA 5.020 5.020 4.576 0.444 RESID 282 (N): C 175.700 175.700 175.445 0.255 RESID 282 (N): CA 52.300 52.300 53.939 -1.639 RESID 282 (N): CB 39.100 39.100 38.463 0.637 RESID 282 (N): H 8.177 8.177 7.697 0.480 RESID 283 (F): N 121.126 121.126 119.818 1.308 RESID 283 (F): HA 4.760 4.760 4.596 0.164 RESID 283 (F): C 174.800 174.800 175.993 -1.193 RESID 283 (F): CA 53.000 53.000 59.426 -6.426 RESID 283 (F): CB 37.747 37.747 39.530 -1.783 RESID 283 (F): H 7.602 7.602 7.802 -0.200 RESID 284 (S): N 115.267 115.267 110.462 4.805 RESID 284 (S): HA 4.540 4.540 4.510 0.030 RESID 284 (S): C 172.200 172.200 172.495 -0.295 RESID 284 (S): CA 59.200 59.200 58.021 1.179 RESID 284 (S): CB 63.800 63.800 63.864 -0.064 RESID 284 (S): H 8.080 8.080 8.124 -0.044 RESID 285 (D): N 117.352 117.352 122.794 -5.442 RESID 285 (D): HA 4.130 4.130 4.855 -0.725 RESID 285 (D): C 176.100 176.100 174.841 1.259 RESID 285 (D): CA 55.700 55.700 52.932 2.768 RESID 285 (D): CB 40.700 40.700 41.706 -1.006 RESID 285 (D): H 7.902 7.902 8.539 -0.637 RESID 286 (Y): N 121.600 121.600 126.589 -4.989 RESID 286 (Y): HA 3.870 3.870 4.414 -0.544 RESID 286 (Y): C 175.100 175.100 174.569 0.531 RESID 286 (Y): CA 61.200 61.200 59.146 2.054 RESID 286 (Y): CB 39.900 39.900 38.567 1.333 RESID 286 (Y): H 9.200 9.200 8.629 0.571 RESID 287 (I): N 126.000 126.000 128.046 -2.046 RESID 287 (I): HA 4.040 4.040 3.825 0.215 RESID 287 (I): C 173.800 173.800 175.088 -1.288 RESID 287 (I): CA 63.100 63.100 62.480 0.620 RESID 287 (I): CB 40.982 40.982 39.280 1.702 RESID 287 (I): H 7.180 7.180 8.392 -1.212 RESID 288 (R): N 111.075 111.075 115.121 -4.046 RESID 288 (R): HA 4.510 4.510 4.306 0.204 RESID 288 (R): C 173.800 173.800 175.043 -1.243 RESID 288 (R): CA 56.000 56.000 55.115 0.885 RESID 288 (R): CB 31.000 31.000 31.236 -0.236 RESID 288 (R): H 6.310 6.310 7.169 -0.859 RESID 289 (G): N 105.011 105.011 109.596 -4.585 RESID 289 (G): C 174.000 174.000 174.275 -0.275 RESID 289 (G): CA 44.900 44.900 44.981 -0.081 RESID 289 (G): H 8.540 8.540 8.507 0.033 RESID 290 (G): N 105.652 105.652 109.837 -4.185 RESID 290 (G): C 173.400 173.400 173.549 -0.149 RESID 290 (G): CA 44.600 44.600 44.961 -0.361 RESID 290 (G): H 8.172 8.172 8.179 -0.007 RESID 291 (I): N 126.175 126.175 125.300 0.875 RESID 291 (I): HA 4.930 4.930 4.740 0.190 RESID 291 (I): C 175.400 175.400 174.471 0.929 RESID 291 (I): CA 60.500 60.500 60.452 0.049 RESID 291 (I): CB 40.912 40.912 41.354 -0.442 RESID 291 (I): H 9.396 9.396 9.256 0.140 RESID 292 (V): N 127.800 127.800 127.981 -0.181 RESID 292 (V): HA 4.960 4.960 4.933 0.028 RESID 292 (V): C 173.100 173.100 173.952 -0.852 RESID 292 (V): CA 57.800 57.800 59.487 -1.687 RESID 292 (V): CB 34.350 34.350 34.231 0.119 RESID 292 (V): H 9.432 9.432 9.193 0.239 RESID 293 (S): N 120.970 120.970 124.002 -3.032 RESID 293 (S): HA 5.380 5.380 5.457 -0.077 RESID 293 (S): C 173.300 173.300 172.402 0.898 RESID 293 (S): CA 56.700 56.700 57.225 -0.525 RESID 293 (S): CB 66.000 66.000 66.990 -0.990 RESID 293 (S): H 8.620 8.620 9.208 -0.588 RESID 294 (Q): N 122.400 122.400 124.358 -1.958 RESID 294 (Q): HA 4.250 4.250 4.062 0.188 RESID 294 (Q): C 175.600 175.600 175.166 0.434 RESID 294 (Q): CA 56.200 56.200 56.243 -0.043 RESID 294 (Q): CB 30.700 30.700 29.964 0.736 RESID 294 (Q): H 8.400 8.400 9.191 -0.791 RESID 295 (V): N 124.450 124.450 124.229 0.221 RESID 295 (V): HA 4.110 4.110 4.193 -0.083 RESID 295 (V): C 175.500 175.500 175.226 0.274 RESID 295 (V): CA 61.400 61.400 60.318 1.082 RESID 295 (V): CB 33.600 33.600 32.624 0.976 RESID 295 (V): H 8.584 8.584 8.754 -0.170 RESID 296 (K): N 126.326 126.326 128.631 -2.305 RESID 296 (K): HA 4.350 4.350 4.180 0.170 RESID 296 (K): C 175.800 175.800 175.578 0.222 RESID 296 (K): CA 55.700 55.700 56.059 -0.359 RESID 296 (K): CB 32.300 32.300 31.053 1.247 RESID 296 (K): H 8.504 8.504 8.495 0.009 RESID 297 (V): N 123.000 123.000 126.732 -3.732 RESID 297 (V): HA 4.280 4.280 4.435 -0.155 RESID 297 (V): CA 59.500 59.500 58.517 0.983 RESID 297 (V): CB 32.600 32.600 33.968 -1.368 RESID 297 (V): H 8.033 8.033 7.778 0.255 RESID 298 (P): HA 4.310 4.310 4.439 -0.129 RESID 298 (P): C 176.600 176.600 176.096 0.504 RESID 298 (P): CA 63.100 63.100 62.542 0.558 RESID 298 (P): CB 32.100 32.100 30.345 1.755 RESID 299 (K): N 121.600 121.600 124.235 -2.635 RESID 299 (K): HA 4.300 4.300 4.290 0.010 RESID 299 (K): CA 56.300 56.300 56.811 -0.511 RESID 299 (K): CB 32.167 32.167 32.809 -0.642 RESID 299 (K): H 8.270 8.270 8.198 0.072 RESID 300 (K): N 121.600 121.600 123.520 -1.920 RESID 300 (K): HA 4.300 4.300 4.584 -0.284 RESID 300 (K): C 176.300 176.300 175.783 0.517 RESID 300 (K): CA 56.200 56.200 55.769 0.431 RESID 300 (K): CB 33.200 33.200 33.596 -0.396 RESID 300 (K): H 8.270 8.270 8.371 -0.101 RESID 301 (I): N 122.500 122.500 118.704 3.796 RESID 301 (I): HA 4.930 4.930 4.567 0.363 RESID 301 (I): CA 60.900 60.900 60.337 0.563 RESID 301 (I): CB 41.035 41.035 40.730 0.305 RESID 301 (I): H 8.140 8.140 8.275 -0.135 RESID 302 (S): N 114.296 114.296 122.539 -8.243 RESID 302 (S): HA 4.408 4.408 4.823 -0.415 RESID 302 (S): C 173.000 173.000 173.143 -0.143 RESID 302 (S): CA 58.200 58.200 58.734 -0.534 RESID 302 (S): CB 63.887 63.887 62.863 1.024 RESID 302 (S): H 8.269 8.269 8.745 -0.476 RESID 303 (F): N 123.025 123.025 123.166 -0.141 RESID 303 (F): HA 4.656 4.656 4.555 0.101 RESID 303 (F): CA 52.700 52.700 57.807 -5.107 RESID 303 (F): CB 39.427 39.427 41.604 -2.177 RESID 303 (F): H 7.998 7.998 7.965 0.033 RESID 304 (K): HA 4.290 4.290 4.385 -0.095 RESID 304 (K): C 176.000 176.000 176.219 -0.219 RESID 304 (K): CA 56.200 56.200 55.553 0.647 RESID 304 (K): CB 33.300 33.300 33.239 0.062 RESID 305 (S): N 117.130 117.130 117.231 -0.101 RESID 305 (S): HA 4.410 4.410 4.381 0.029 RESID 305 (S): C 173.900 173.900 174.345 -0.445 RESID 305 (S): CA 58.100 58.100 58.906 -0.806 RESID 305 (S): CB 63.900 63.900 63.499 0.401 RESID 305 (S): H 8.168 8.168 8.311 -0.143 RESID 306 (L): N 125.211 125.211 125.561 -0.350 RESID 306 (L): HA 4.600 4.600 4.825 -0.225 RESID 306 (L): CA 53.200 53.200 52.205 0.995 RESID 306 (L): CB 41.873 41.873 41.445 0.428 RESID 306 (L): H 8.214 8.214 8.126 0.088 RESID 307 (P): HA 4.380 4.380 4.461 -0.081 RESID 307 (P): C 176.700 176.700 175.664 1.036 RESID 307 (P): CA 63.200 63.200 62.605 0.595 RESID 307 (P): CB 32.000 32.000 29.672 2.328 RESID 308 (A): N 123.975 123.975 124.212 -0.237 RESID 308 (A): HA 4.260 4.260 4.382 -0.122 RESID 308 (A): C 177.900 177.900 177.214 0.686 RESID 308 (A): CA 52.800 52.800 51.736 1.064 RESID 308 (A): CB 19.200 19.200 18.148 1.052 RESID 308 (A): H 8.318 8.318 7.925 0.393 RESID 309 (S): N 114.167 114.167 119.428 -5.261 RESID 309 (S): HA 4.380 4.380 4.396 -0.016 RESID 309 (S): C 174.300 174.300 174.298 0.002 RESID 309 (S): CA 58.200 58.200 58.721 -0.521 RESID 309 (S): CB 63.800 63.800 63.679 0.121 RESID 309 (S): H 8.150 8.150 8.118 0.032 RESID 310 (L): N 123.985 123.985 125.703 -1.718 RESID 310 (L): HA 4.400 4.400 4.708 -0.308 RESID 310 (L): C 176.900 176.900 175.599 1.301 RESID 310 (L): CA 55.300 55.300 54.482 0.818 RESID 310 (L): CB 42.312 42.312 42.982 -0.670 RESID 310 (L): H 8.185 8.185 8.442 -0.257 RESID 311 (V): N 120.941 120.941 120.717 0.224 RESID 311 (V): HA 4.130 4.130 4.414 -0.284 RESID 311 (V): C 175.100 175.100 175.087 0.013 RESID 311 (V): CA 62.200 62.200 61.635 0.565 RESID 311 (V): CB 32.900 32.900 34.063 -1.163 RESID 311 (V): H 7.989 7.989 8.164 -0.175 N HA C CA CB H RESID 203 (G): 3.417 ----- -1.242 -1.085 ----- -0.331 RESID 204 (E): -0.325 0.302 -1.250 -1.869 2.524 -0.273 RESID 205 (E): 3.061 0.084 -1.206 -0.780 0.330 0.818 RESID 206 (M): 0.654 0.073 0.335 0.445 1.900 0.137 RESID 207 (V): 4.566 -0.358 1.257 2.246 -1.165 -0.264 RESID 208 (L): 3.634 -0.295 0.770 0.423 1.536 -0.156 RESID 209 (T): 1.175 -0.140 -0.548 0.314 0.541 0.083 RESID 210 (D): 1.309 0.071 0.142 -1.468 0.501 -0.299 RESID 211 (S): 0.793 -0.089 1.076 0.620 -0.566 -0.047 RESID 212 (N): -1.578 0.022 -0.294 0.343 1.146 -0.152 RESID 213 (G): -5.893 ----- 0.165 0.599 ----- -0.439 RESID 214 (E): -2.731 -0.058 0.493 0.074 0.902 0.001 RESID 215 (Q): -3.035 -0.167 ----- 0.638 -0.159 0.048 RESID 216 (P): ----- 0.056 0.342 0.273 0.459 ----- RESID 217 (L): -1.027 0.156 0.232 -0.542 1.486 -0.096 RESID 218 (S): -6.494 0.466 0.020 0.166 1.086 0.093 RESID 219 (A): -1.261 -0.030 0.289 -0.210 0.702 0.205 RESID 220 (M): -1.923 0.666 0.476 -0.989 -0.119 0.197 RESID 221 (V): -0.489 -0.017 -0.214 0.509 2.136 -0.445 RESID 222 (S): -2.519 0.133 -0.885 -1.051 1.128 0.350 RESID 223 (M): 2.199 -0.535 -0.344 0.320 -3.784 -0.018 RESID 224 (V): -1.444 0.353 0.039 2.057 -0.188 -0.940 RESID 225 (T): -3.562 -0.325 -0.518 0.931 0.414 -0.651 RESID 226 (K): -5.247 0.054 -0.950 -2.479 0.091 -0.604 RESID 227 (D): -0.162 -0.378 -1.104 -0.008 -1.975 -0.855 RESID 228 (N): -4.219 0.224 ----- -2.259 -0.669 0.471 RESID 229 (P): ----- -0.133 -0.357 0.783 2.409 ----- RESID 230 (G): -2.643 ----- 0.373 1.868 ----- 0.441 RESID 231 (V): -2.757 -1.254 1.719 3.496 -1.909 0.325 RESID 232 (V): 6.242 -0.622 0.450 1.041 -4.244 -0.347 RESID 233 (T): 1.831 -0.661 0.329 0.859 -0.730 -0.508 RESID 234 (C): 3.689 0.137 -1.474 1.119 0.198 -0.104 RESID 235 (L): -3.322 -0.009 0.010 -0.288 0.244 -0.587 RESID 236 (D): -1.852 0.506 -1.762 -1.509 -0.829 -0.186 RESID 237 (E): -4.229 -0.514 -1.340 -0.360 -1.171 -0.624 RESID 238 (A): -1.466 0.016 -0.406 0.316 1.949 -0.479 RESID 239 (R): -4.256 -0.180 0.526 0.658 0.389 0.534 RESID 240 (H): -0.847 0.276 -0.062 0.510 0.705 -1.182 RESID 241 (G): 0.060 ----- 0.640 0.768 ----- 1.087 RESID 242 (F): 3.057 0.003 -0.202 -2.296 -0.758 2.343 RESID 243 (E): -0.887 0.005 -0.021 0.379 0.114 0.345 RESID 244 (T): 5.385 -0.443 -0.641 1.613 1.321 0.308 RESID 245 (G): 1.304 ----- 0.493 -0.687 ----- -0.458 RESID 246 (D): 0.637 -0.162 -0.580 0.914 -1.596 -0.032 RESID 247 (F): 0.205 -0.135 1.212 -0.707 0.719 -0.018 RESID 248 (V): -7.585 0.539 1.313 -0.942 0.242 -0.289 RESID 249 (S): -2.957 -0.224 -0.981 0.486 -0.135 -0.535 RESID 250 (F): -2.069 0.409 -0.831 -0.404 1.552 -0.518 RESID 251 (S): -3.818 -0.092 -0.621 0.352 0.037 -0.461 RESID 252 (E): -6.121 -0.193 -0.470 0.211 0.515 -0.122 RESID 253 (V): 1.301 -0.616 1.997 1.073 -0.457 0.393 RESID 254 (Q): -2.014 -0.044 1.069 0.397 -0.679 -0.391 RESID 255 (G): 5.021 ----- 0.119 -0.045 ----- 0.718 RESID 256 (M): 3.845 -0.027 -0.771 -0.333 3.232 -1.714 RESID 257 (I): -4.031 -0.499 1.002 0.629 -0.551 -1.033 RESID 258 (Q): 0.706 -0.348 -0.233 0.653 -3.873 0.523 RESID 259 (L): -4.082 0.383 -1.233 -1.210 1.054 -0.268 RESID 260 (N): -2.456 -0.097 -0.164 -1.006 -0.706 -0.694 RESID 261 (G): 4.655 ----- 0.564 1.114 ----- 0.464 RESID 262 (C): -2.872 0.013 0.618 -0.316 -0.378 -0.259 RESID 263 (Q): -3.474 -0.019 ----- 0.804 -0.383 0.313 RESID 264 (P): ----- -0.085 -0.358 0.726 -0.105 ----- RESID 265 (M): 1.776 -0.156 -1.447 1.198 0.379 -0.038 RESID 266 (E): 3.956 -0.321 1.830 -0.039 0.695 -0.162 RESID 267 (I): -3.416 0.676 3.153 0.932 -0.401 -0.778 RESID 268 (K): -1.153 -0.098 0.446 1.211 -0.603 -0.749 RESID 269 (V): 2.973 -0.290 0.187 3.184 0.654 0.209 RESID 270 (L): 0.937 0.406 -1.376 -1.446 1.057 -0.410 RESID 271 (G): 6.134 ----- ----- 0.071 ----- 0.210 RESID 272 (P): ----- -0.220 ----- -0.293 -0.377 ----- RESID 273 (Y): -4.476 0.240 0.962 -0.353 0.351 0.194 RESID 274 (T): -3.975 0.517 2.089 -0.765 2.116 -0.013 RESID 275 (F): -6.501 -0.539 -0.944 1.893 -1.353 -1.134 RESID 276 (S): 2.087 0.165 1.972 0.169 0.252 1.181 RESID 277 (I): -2.446 0.221 -1.806 1.106 -1.132 -0.407 RESID 278 (C): -2.113 0.810 -1.619 -5.800 3.526 -1.923 RESID 279 (D): -0.972 -0.259 0.647 2.806 -3.899 0.972 RESID 280 (T): 1.929 0.062 0.697 -3.681 0.320 0.515 RESID 281 (S): 1.964 0.097 -0.520 1.511 0.308 -0.356 RESID 282 (N): -1.338 0.444 0.255 -1.639 0.637 0.480 RESID 283 (F): 1.308 0.164 -1.193 -6.426 -1.783 -0.200 RESID 284 (S): 4.805 0.030 -0.295 1.179 -0.064 -0.044 RESID 285 (D): -5.442 -0.725 1.259 2.768 -1.006 -0.637 RESID 286 (Y): -4.989 -0.544 0.531 2.054 1.333 0.571 RESID 287 (I): -2.046 0.215 -1.288 0.620 1.702 -1.212 RESID 288 (R): -4.046 0.204 -1.243 0.885 -0.236 -0.859 RESID 289 (G): -4.585 ----- -0.275 -0.081 ----- 0.033 RESID 290 (G): -4.185 ----- -0.149 -0.361 ----- -0.007 RESID 291 (I): 0.875 0.190 0.929 0.049 -0.442 0.140 RESID 292 (V): -0.181 0.028 -0.852 -1.687 0.119 0.239 RESID 293 (S): -3.032 -0.077 0.898 -0.525 -0.990 -0.588 RESID 294 (Q): -1.958 0.188 0.434 -0.043 0.736 -0.791 RESID 295 (V): 0.221 -0.083 0.274 1.082 0.976 -0.170 RESID 296 (K): -2.305 0.170 0.222 -0.359 1.247 0.009 RESID 297 (V): -3.732 -0.155 ----- 0.983 -1.368 0.255 RESID 298 (P): ----- -0.129 0.504 0.558 1.755 ----- RESID 299 (K): -2.635 0.010 ----- -0.511 -0.642 0.072 RESID 300 (K): -1.920 -0.284 0.517 0.431 -0.396 -0.101 RESID 301 (I): 3.796 0.363 ----- 0.563 0.305 -0.135 RESID 302 (S): -8.243 -0.415 -0.143 -0.534 1.024 -0.476 RESID 303 (F): -0.141 0.101 ----- -5.107 -2.177 0.033 RESID 304 (K): ----- -0.095 -0.219 0.647 0.062 ----- RESID 305 (S): -0.101 0.029 -0.445 -0.806 0.401 -0.143 RESID 306 (L): -0.350 -0.225 ----- 0.995 0.428 0.088 RESID 307 (P): ----- -0.081 1.036 0.595 2.328 ----- RESID 308 (A): -0.237 -0.122 0.686 1.064 1.052 0.393 RESID 309 (S): -5.261 -0.016 0.002 -0.521 0.121 0.032 RESID 310 (L): -1.718 -0.308 1.301 0.818 -0.670 -0.257 RESID 311 (V): 0.224 -0.284 0.013 0.565 -1.163 -0.175 DATA CS_STAT_INFO N RMS: 3.327 ppm Count: 103 Average Difference: 0.910 +/- 3.215 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 120 Average Difference: -0.008 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 100 Average Difference: -0.034 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 110 Average Difference: -0.060 +/- 1.515 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 100 Average Difference: -0.120 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 103 Average Difference: 0.123 +/- 0.582 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 202 (F): N 120.299 120.299 124.417 -4.118 RESID 202 (F): HA 4.610 4.610 4.882 -0.272 RESID 202 (F): C 176.200 176.200 177.773 -1.573 RESID 202 (F): CA 57.800 57.800 59.918 -2.118 RESID 202 (F): CB 39.500 39.500 39.190 0.310 RESID 202 (F): H 8.290 8.290 8.364 -0.074 RESID 203 (G): N 110.325 110.325 106.109 4.216 RESID 203 (G): C 174.300 174.300 174.688 -0.388 RESID 203 (G): CA 45.400 45.400 46.740 -1.340 RESID 203 (G): H 8.264 8.264 8.728 -0.464 RESID 204 (E): N 120.500 120.500 119.356 1.144 RESID 204 (E): HA 4.280 4.280 4.039 0.241 RESID 204 (E): C 176.500 176.500 178.105 -1.605 RESID 204 (E): CA 56.600 56.600 58.304 -1.704 RESID 204 (E): CB 30.500 30.500 29.736 0.764 RESID 204 (E): H 8.390 8.390 7.964 0.426 RESID 205 (E): N 121.326 121.326 116.917 4.409 RESID 205 (E): HA 4.230 4.230 4.115 0.115 RESID 205 (E): C 176.300 176.300 177.555 -1.255 RESID 205 (E): CA 56.700 56.700 57.910 -1.210 RESID 205 (E): CB 30.200 30.200 29.980 0.220 RESID 205 (E): H 8.510 8.510 7.662 0.848 RESID 206 (M): N 121.575 121.575 119.338 2.237 RESID 206 (M): HA 4.430 4.430 4.403 0.027 RESID 206 (M): C 175.700 175.700 175.018 0.682 RESID 206 (M): CA 55.600 55.600 53.483 2.117 RESID 206 (M): CB 33.000 33.000 29.762 3.238 RESID 206 (M): H 8.280 8.280 7.979 0.301 RESID 207 (V): N 122.300 122.300 119.270 3.030 RESID 207 (V): HA 4.090 4.090 4.496 -0.406 RESID 207 (V): C 175.900 175.900 175.315 0.585 RESID 207 (V): CA 62.300 62.300 60.066 2.234 RESID 207 (V): CB 32.800 32.800 33.494 -0.694 RESID 207 (V): H 8.130 8.130 7.831 0.299 RESID 208 (L): N 126.441 126.441 128.559 -2.118 RESID 208 (L): HA 4.450 4.450 4.286 0.164 RESID 208 (L): C 177.300 177.300 176.985 0.315 RESID 208 (L): CA 55.000 55.000 55.435 -0.435 RESID 208 (L): CB 42.400 42.400 39.477 2.923 RESID 208 (L): H 8.362 8.362 8.866 -0.504 RESID 209 (T): N 114.752 114.752 111.000 3.752 RESID 209 (T): HA 4.350 4.350 4.487 -0.137 RESID 209 (T): C 174.200 174.200 174.392 -0.192 RESID 209 (T): CA 61.600 61.600 60.968 0.632 RESID 209 (T): CB 69.925 69.925 69.763 0.162 RESID 209 (T): H 8.087 8.087 8.323 -0.236 RESID 210 (D): N 122.500 122.500 122.824 -0.324 RESID 210 (D): HA 4.640 4.640 4.403 0.237 RESID 210 (D): C 176.500 176.500 176.169 0.331 RESID 210 (D): CA 54.300 54.300 55.737 -1.437 RESID 210 (D): CB 41.400 41.400 41.075 0.325 RESID 210 (D): H 8.324 8.324 8.590 -0.266 RESID 211 (S): N 116.300 116.300 114.485 1.815 RESID 211 (S): HA 4.430 4.430 4.502 -0.072 RESID 211 (S): C 174.700 174.700 173.272 1.428 RESID 211 (S): CA 58.600 58.600 57.676 0.924 RESID 211 (S): CB 63.700 63.700 64.163 -0.463 RESID 211 (S): H 8.295 8.295 7.823 0.472 RESID 212 (N): N 120.626 120.626 122.924 -2.298 RESID 212 (N): HA 4.730 4.730 4.682 0.048 RESID 212 (N): C 175.800 175.800 176.026 -0.226 RESID 212 (N): CA 53.600 53.600 53.162 0.438 RESID 212 (N): CB 39.000 39.000 39.224 -0.224 RESID 212 (N): H 8.500 8.500 8.263 0.237 RESID 213 (G): N 108.767 108.767 114.562 -5.795 RESID 213 (G): C 174.100 174.100 174.524 -0.424 RESID 213 (G): CA 45.400 45.400 45.295 0.105 RESID 213 (G): H 8.278 8.278 8.720 -0.442 RESID 214 (E): N 120.375 120.375 119.952 0.423 RESID 214 (E): HA 4.270 4.270 4.408 -0.138 RESID 214 (E): C 176.300 176.300 176.388 -0.088 RESID 214 (E): CA 56.400 56.400 55.459 0.941 RESID 214 (E): CB 30.500 30.500 28.084 2.416 RESID 214 (E): H 8.207 8.207 8.476 -0.269 RESID 215 (Q): N 122.350 122.350 125.350 -3.000 RESID 215 (Q): HA 4.590 4.590 4.535 0.055 RESID 215 (Q): CA 53.600 53.600 53.894 -0.294 RESID 215 (Q): CB 28.870 28.870 27.921 0.949 RESID 215 (Q): H 8.410 8.410 8.127 0.283 RESID 216 (P): HA 4.430 4.430 4.220 0.210 RESID 216 (P): C 176.700 176.700 176.029 0.671 RESID 216 (P): CA 62.800 62.800 62.892 -0.092 RESID 216 (P): CB 32.700 32.700 32.233 0.467 RESID 217 (L): N 124.300 124.300 125.435 -1.135 RESID 217 (L): HA 4.500 4.500 4.541 -0.041 RESID 217 (L): C 176.200 176.200 176.246 -0.046 RESID 217 (L): CA 55.300 55.300 54.834 0.466 RESID 217 (L): CB 42.980 42.980 42.634 0.346 RESID 217 (L): H 8.570 8.570 8.899 -0.329 RESID 218 (S): N 115.300 115.300 116.241 -0.941 RESID 218 (S): HA 5.790 5.790 5.588 0.202 RESID 218 (S): C 172.900 172.900 172.621 0.279 RESID 218 (S): CA 57.200 57.200 57.121 0.079 RESID 218 (S): CB 67.300 67.300 66.672 0.628 RESID 218 (S): H 8.260 8.260 8.273 -0.013 RESID 219 (A): N 123.275 123.275 121.974 1.301 RESID 219 (A): HA 4.780 4.780 4.633 0.147 RESID 219 (A): C 175.300 175.300 175.187 0.113 RESID 219 (A): CA 51.200 51.200 51.260 -0.060 RESID 219 (A): CB 22.900 22.900 22.317 0.583 RESID 219 (A): H 9.353 9.353 9.093 0.260 RESID 220 (M): N 118.970 118.970 121.398 -2.428 RESID 220 (M): HA 5.080 5.080 4.853 0.227 RESID 220 (M): C 176.300 176.300 175.690 0.610 RESID 220 (M): CA 54.700 54.700 55.785 -1.085 RESID 220 (M): CB 32.900 32.900 33.779 -0.879 RESID 220 (M): H 8.748 8.748 8.628 0.120 RESID 221 (V): N 124.211 124.211 128.678 -4.467 RESID 221 (V): HA 3.920 3.920 3.921 -0.001 RESID 221 (V): C 175.100 175.100 175.765 -0.665 RESID 221 (V): CA 64.000 64.000 63.967 0.033 RESID 221 (V): CB 33.500 33.500 31.875 1.625 RESID 221 (V): H 8.114 8.114 8.903 -0.789 RESID 222 (S): N 119.075 119.075 123.399 -4.324 RESID 222 (S): HA 4.720 4.720 4.490 0.230 RESID 222 (S): C 173.600 173.600 174.065 -0.465 RESID 222 (S): CA 58.200 58.200 59.865 -1.665 RESID 222 (S): CB 65.700 65.700 64.223 1.477 RESID 222 (S): H 9.344 9.344 8.799 0.545 RESID 223 (M): N 119.367 119.367 118.333 1.034 RESID 223 (M): HA 4.040 4.040 4.065 -0.025 RESID 223 (M): C 173.100 173.100 173.112 -0.012 RESID 223 (M): CA 55.100 55.100 54.925 0.175 RESID 223 (M): CB 32.700 32.700 35.948 -3.248 RESID 223 (M): H 7.450 7.450 7.475 -0.025 RESID 224 (V): N 121.000 121.000 122.684 -1.684 RESID 224 (V): HA 4.650 4.650 4.438 0.212 RESID 224 (V): C 175.600 175.600 176.186 -0.586 RESID 224 (V): CA 61.900 61.900 59.603 2.297 RESID 224 (V): CB 34.491 34.491 34.501 -0.010 RESID 224 (V): H 5.910 5.910 7.680 -1.770 RESID 225 (T): N 115.726 115.726 118.852 -3.126 RESID 225 (T): HA 4.250 4.250 4.527 -0.277 RESID 225 (T): C 173.600 173.600 174.305 -0.705 RESID 225 (T): CA 60.900 60.900 61.087 -0.187 RESID 225 (T): CB 70.700 70.700 69.885 0.815 RESID 225 (T): H 8.435 8.435 8.920 -0.485 RESID 226 (K): N 122.675 122.675 127.322 -4.647 RESID 226 (K): HA 4.290 4.290 4.220 0.070 RESID 226 (K): C 174.200 174.200 175.274 -1.074 RESID 226 (K): CA 54.700 54.700 56.671 -1.971 RESID 226 (K): CB 32.100 32.100 31.946 0.154 RESID 226 (K): H 8.286 8.286 8.781 -0.495 RESID 227 (D): N 123.841 123.841 123.414 0.427 RESID 227 (D): HA 4.400 4.400 4.727 -0.327 RESID 227 (D): C 172.100 172.100 173.344 -1.244 RESID 227 (D): CA 52.800 52.800 53.077 -0.277 RESID 227 (D): CB 43.400 43.400 45.079 -1.679 RESID 227 (D): H 8.387 8.387 9.201 -0.814 RESID 228 (N): N 113.926 113.926 118.356 -4.430 RESID 228 (N): HA 5.290 5.290 4.952 0.338 RESID 228 (N): CA 48.600 48.600 51.139 -2.539 RESID 228 (N): CB 39.500 39.500 40.451 -0.951 RESID 228 (N): H 8.812 8.812 8.405 0.407 RESID 229 (P): HA 4.680 4.680 4.970 -0.290 RESID 229 (P): C 175.700 175.700 176.313 -0.613 RESID 229 (P): CA 63.500 63.500 62.916 0.584 RESID 229 (P): CB 35.200 35.200 32.804 2.396 RESID 230 (G): N 105.741 105.741 108.607 -2.866 RESID 230 (G): C 173.200 173.200 172.956 0.244 RESID 230 (G): CA 46.500 46.500 44.811 1.689 RESID 230 (G): H 8.480 8.480 8.073 0.407 RESID 231 (V): N 121.525 121.525 124.745 -3.220 RESID 231 (V): HA 4.220 4.220 5.425 -1.205 RESID 231 (V): C 175.800 175.800 174.391 1.409 RESID 231 (V): CA 62.500 62.500 59.817 2.683 RESID 231 (V): CB 33.400 33.400 35.479 -2.079 RESID 231 (V): H 8.178 8.178 8.343 -0.165 RESID 232 (V): N 131.550 131.550 125.844 5.706 RESID 232 (V): HA 4.510 4.510 5.260 -0.750 RESID 232 (V): C 174.500 174.500 174.141 0.359 RESID 232 (V): CA 60.600 60.600 58.967 1.633 RESID 232 (V): CB 32.477 32.477 36.303 -3.826 RESID 232 (V): H 9.260 9.260 9.648 -0.388 RESID 233 (T): N 121.082 121.082 119.491 1.591 RESID 233 (T): HA 4.920 4.920 5.522 -0.602 RESID 233 (T): C 174.900 174.900 174.672 0.228 RESID 233 (T): CA 61.400 61.400 61.425 -0.025 RESID 233 (T): CB 70.300 70.300 70.508 -0.208 RESID 233 (T): H 8.702 8.702 9.064 -0.362 RESID 234 (C): N 125.711 125.711 122.176 3.535 RESID 234 (C): HA 5.070 5.070 4.865 0.205 RESID 234 (C): C 173.700 173.700 175.145 -1.445 RESID 234 (C): CA 59.200 59.200 57.609 1.591 RESID 234 (C): CB 29.900 29.900 30.430 -0.530 RESID 234 (C): H 8.962 8.962 9.185 -0.223 RESID 235 (L): N 122.311 122.311 126.695 -4.384 RESID 235 (L): HA 4.030 4.030 4.019 0.011 RESID 235 (L): C 177.000 177.000 176.551 0.449 RESID 235 (L): CA 56.000 56.000 55.698 0.302 RESID 235 (L): CB 43.130 43.130 42.633 0.497 RESID 235 (L): H 8.213 8.213 9.169 -0.956 RESID 236 (D): N 122.000 122.000 126.138 -4.138 RESID 236 (D): HA 4.020 4.020 3.358 0.662 RESID 236 (D): C 175.600 175.600 176.801 -1.201 RESID 236 (D): CA 55.400 55.400 55.763 -0.363 RESID 236 (D): CB 39.300 39.300 39.655 -0.355 RESID 236 (D): H 8.410 8.410 8.390 0.020 RESID 237 (E): N 114.911 114.911 119.631 -4.720 RESID 237 (E): HA 3.540 3.540 4.010 -0.470 RESID 237 (E): C 175.400 175.400 175.910 -0.510 RESID 237 (E): CA 57.600 57.600 57.836 -0.236 RESID 237 (E): CB 28.300 28.300 29.347 -1.047 RESID 237 (E): H 7.655 7.655 8.272 -0.617 RESID 238 (A): N 121.026 121.026 122.138 -1.112 RESID 238 (A): HA 4.380 4.380 4.468 -0.088 RESID 238 (A): C 176.100 176.100 176.116 -0.016 RESID 238 (A): CA 51.900 51.900 50.850 1.050 RESID 238 (A): CB 20.300 20.300 20.641 -0.341 RESID 238 (A): H 7.467 7.467 7.571 -0.104 RESID 239 (R): N 119.941 119.941 124.726 -4.785 RESID 239 (R): HA 4.000 4.000 4.174 -0.174 RESID 239 (R): C 177.500 177.500 176.758 0.742 RESID 239 (R): CA 55.900 55.900 55.279 0.621 RESID 239 (R): CB 29.600 29.600 29.520 0.080 RESID 239 (R): H 8.135 8.135 8.447 -0.312 RESID 240 (H): N 120.575 120.575 120.679 -0.104 RESID 240 (H): HA 4.020 4.020 3.715 0.305 RESID 240 (H): C 175.700 175.700 175.362 0.338 RESID 240 (H): CA 57.300 57.300 56.706 0.594 RESID 240 (H): CB 29.059 29.059 28.561 0.498 RESID 240 (H): H 7.086 7.086 7.964 -0.878 RESID 241 (G): N 106.882 106.882 105.822 1.060 RESID 241 (G): C 175.400 175.400 174.882 0.518 RESID 241 (G): CA 45.600 45.600 44.637 0.963 RESID 241 (G): H 8.028 8.028 7.503 0.525 RESID 242 (F): N 123.975 123.975 120.146 3.829 RESID 242 (F): HA 4.670 4.670 4.972 -0.302 RESID 242 (F): C 175.100 175.100 175.257 -0.157 RESID 242 (F): CA 54.200 54.200 55.087 -0.888 RESID 242 (F): CB 39.300 39.300 39.679 -0.379 RESID 242 (F): H 10.751 10.751 8.009 2.742 RESID 243 (E): N 119.167 119.167 120.577 -1.410 RESID 243 (E): HA 4.690 4.690 4.717 -0.027 RESID 243 (E): C 175.800 175.800 176.274 -0.474 RESID 243 (E): CA 54.400 54.400 54.522 -0.122 RESID 243 (E): CB 33.100 33.100 33.462 -0.361 RESID 243 (E): H 8.858 8.858 8.340 0.518 RESID 244 (T): N 120.197 120.197 116.378 3.819 RESID 244 (T): HA 3.760 3.760 4.014 -0.254 RESID 244 (T): C 175.300 175.300 175.957 -0.657 RESID 244 (T): CA 65.700 65.700 64.920 0.780 RESID 244 (T): CB 69.300 69.300 68.093 1.208 RESID 244 (T): H 8.982 8.982 8.515 0.467 RESID 245 (G): N 117.026 117.026 117.415 -0.389 RESID 245 (G): C 174.500 174.500 174.026 0.474 RESID 245 (G): CA 44.477 44.477 44.862 -0.385 RESID 245 (G): H 8.582 8.582 9.207 -0.625 RESID 246 (D): N 121.025 121.025 120.785 0.240 RESID 246 (D): HA 4.510 4.510 4.661 -0.151 RESID 246 (D): C 174.100 174.100 174.787 -0.687 RESID 246 (D): CA 55.300 55.300 53.697 1.603 RESID 246 (D): CB 41.300 41.300 42.426 -1.126 RESID 246 (D): H 7.966 7.966 7.931 0.035 RESID 247 (F): N 117.867 117.867 117.777 0.090 RESID 247 (F): HA 5.160 5.160 5.262 -0.102 RESID 247 (F): C 176.500 176.500 175.254 1.246 RESID 247 (F): CA 56.300 56.300 57.007 -0.707 RESID 247 (F): CB 41.730 41.730 41.481 0.249 RESID 247 (F): H 8.770 8.770 8.730 0.040 RESID 248 (V): N 110.667 110.667 118.594 -7.927 RESID 248 (V): HA 5.370 5.370 5.088 0.282 RESID 248 (V): C 175.200 175.200 174.052 1.148 RESID 248 (V): CA 58.000 58.000 58.641 -0.641 RESID 248 (V): CB 35.765 35.765 35.381 0.384 RESID 248 (V): H 8.717 8.717 8.901 -0.184 RESID 249 (S): N 112.426 112.426 114.038 -1.612 RESID 249 (S): HA 4.740 4.740 4.927 -0.187 RESID 249 (S): C 172.500 172.500 172.848 -0.348 RESID 249 (S): CA 56.500 56.500 56.481 0.019 RESID 249 (S): CB 65.700 65.700 65.657 0.043 RESID 249 (S): H 8.447 8.447 8.771 -0.324 RESID 250 (F): N 119.556 119.556 118.313 1.243 RESID 250 (F): HA 5.740 5.740 5.581 0.159 RESID 250 (F): C 175.400 175.400 176.190 -0.790 RESID 250 (F): CA 57.100 57.100 56.480 0.619 RESID 250 (F): CB 43.600 43.600 43.062 0.538 RESID 250 (F): H 8.497 8.497 8.332 0.165 RESID 251 (S): N 113.070 113.070 115.397 -2.327 RESID 251 (S): HA 4.790 4.790 4.914 -0.124 RESID 251 (S): C 173.300 173.300 173.920 -0.620 RESID 251 (S): CA 57.900 57.900 57.692 0.208 RESID 251 (S): CB 66.300 66.300 66.268 0.032 RESID 251 (S): H 8.840 8.840 9.309 -0.469 RESID 252 (E): N 112.900 112.900 118.066 -5.166 RESID 252 (E): HA 3.800 3.800 3.988 -0.188 RESID 252 (E): C 175.100 175.100 175.292 -0.192 RESID 252 (E): CA 57.900 57.900 58.118 -0.218 RESID 252 (E): CB 27.500 27.500 27.494 0.006 RESID 252 (E): H 8.844 8.844 8.873 -0.029 RESID 253 (V): N 121.850 121.850 119.493 2.357 RESID 253 (V): HA 3.430 3.430 4.078 -0.648 RESID 253 (V): C 177.600 177.600 175.540 2.060 RESID 253 (V): CA 65.300 65.300 63.080 2.220 RESID 253 (V): CB 31.700 31.700 32.067 -0.367 RESID 253 (V): H 9.496 9.496 8.049 1.447 RESID 254 (Q): N 124.200 124.200 126.325 -2.125 RESID 254 (Q): HA 4.500 4.500 4.451 0.049 RESID 254 (Q): C 178.100 178.100 176.835 1.265 RESID 254 (Q): CA 54.800 54.800 55.350 -0.550 RESID 254 (Q): CB 28.900 28.900 30.130 -1.230 RESID 254 (Q): H 8.332 8.332 8.493 -0.161 RESID 255 (G): N 116.625 116.625 111.855 4.770 RESID 255 (G): C 175.200 175.200 174.853 0.347 RESID 255 (G): CA 46.500 46.500 46.459 0.041 RESID 255 (G): H 9.548 9.548 8.831 0.717 RESID 256 (M): N 127.475 127.475 123.904 3.571 RESID 256 (M): HA 4.440 4.440 4.603 -0.163 RESID 256 (M): C 176.500 176.500 176.514 -0.014 RESID 256 (M): CA 54.500 54.500 54.067 0.433 RESID 256 (M): CB 34.200 34.200 31.073 3.127 RESID 256 (M): H 6.530 6.530 8.172 -1.642 RESID 257 (I): N 114.067 114.067 117.618 -3.551 RESID 257 (I): HA 3.670 3.670 4.003 -0.333 RESID 257 (I): C 178.100 178.100 176.840 1.260 RESID 257 (I): CA 63.700 63.700 63.183 0.517 RESID 257 (I): CB 37.200 37.200 37.782 -0.582 RESID 257 (I): H 7.603 7.603 8.160 -0.557 RESID 258 (Q): N 121.541 121.541 120.505 1.036 RESID 258 (Q): HA 3.640 3.640 4.045 -0.405 RESID 258 (Q): C 177.800 177.800 177.385 0.415 RESID 258 (Q): CA 59.600 59.600 58.905 0.695 RESID 258 (Q): CB 24.312 24.312 28.312 -4.000 RESID 258 (Q): H 8.412 8.412 8.262 0.150 RESID 259 (L): N 113.497 113.497 118.027 -4.530 RESID 259 (L): HA 3.950 3.950 3.511 0.439 RESID 259 (L): C 178.100 178.100 179.033 -0.933 RESID 259 (L): CA 56.200 56.200 57.582 -1.382 RESID 259 (L): CB 41.859 41.859 40.922 0.937 RESID 259 (L): H 7.100 7.100 7.476 -0.376 RESID 260 (N): N 115.282 115.282 117.853 -2.571 RESID 260 (N): HA 4.620 4.620 4.685 -0.065 RESID 260 (N): C 177.200 177.200 177.223 -0.023 RESID 260 (N): CA 54.300 54.300 55.327 -1.027 RESID 260 (N): CB 37.659 37.659 38.508 -0.849 RESID 260 (N): H 7.084 7.084 7.794 -0.710 RESID 261 (G): N 110.497 110.497 105.101 5.396 RESID 261 (G): C 174.900 174.900 174.250 0.650 RESID 261 (G): CA 45.900 45.900 44.544 1.356 RESID 261 (G): H 8.588 8.588 7.864 0.724 RESID 262 (C): N 116.756 116.756 119.373 -2.617 RESID 262 (C): HA 4.570 4.570 4.587 -0.017 RESID 262 (C): C 175.100 175.100 174.798 0.302 RESID 262 (C): CA 58.000 58.000 57.781 0.219 RESID 262 (C): CB 29.030 29.030 29.818 -0.788 RESID 262 (C): H 7.403 7.403 7.621 -0.218 RESID 263 (Q): N 122.456 122.456 123.880 -1.424 RESID 263 (Q): HA 4.450 4.450 4.545 -0.095 RESID 263 (Q): CA 54.900 54.900 54.083 0.817 RESID 263 (Q): CB 27.300 27.300 28.069 -0.769 RESID 263 (Q): H 8.670 8.670 8.307 0.363 RESID 264 (P): HA 4.540 4.540 4.774 -0.234 RESID 264 (P): C 176.000 176.000 176.126 -0.126 RESID 264 (P): CA 63.800 63.800 62.737 1.063 RESID 264 (P): CB 32.200 32.200 32.612 -0.412 RESID 265 (M): N 121.911 121.911 119.187 2.724 RESID 265 (M): HA 4.960 4.960 5.097 -0.137 RESID 265 (M): C 173.600 173.600 174.479 -0.879 RESID 265 (M): CA 53.900 53.900 54.316 -0.416 RESID 265 (M): CB 36.100 36.100 36.874 -0.774 RESID 265 (M): H 9.112 9.112 8.897 0.215 RESID 266 (E): N 125.641 125.641 121.630 4.011 RESID 266 (E): HA 3.850 3.850 4.295 -0.445 RESID 266 (E): C 177.800 177.800 175.660 2.140 RESID 266 (E): CA 55.800 55.800 56.002 -0.202 RESID 266 (E): CB 30.594 30.594 30.459 0.135 RESID 266 (E): H 8.368 8.368 8.652 -0.284 RESID 267 (I): N 117.256 117.256 119.588 -2.332 RESID 267 (I): HA 5.440 5.440 4.868 0.572 RESID 267 (I): C 177.000 177.000 173.920 3.080 RESID 267 (I): CA 59.400 59.400 58.332 1.068 RESID 267 (I): CB 41.577 41.577 42.001 -0.424 RESID 267 (I): H 7.952 7.952 8.513 -0.561 RESID 268 (K): N 121.375 121.375 121.860 -0.485 RESID 268 (K): HA 4.670 4.670 4.810 -0.140 RESID 268 (K): C 175.600 175.600 175.258 0.342 RESID 268 (K): CA 55.800 55.800 53.768 2.032 RESID 268 (K): CB 34.000 34.000 34.689 -0.689 RESID 268 (K): H 7.924 7.924 8.787 -0.863 RESID 269 (V): N 126.326 126.326 122.321 4.005 RESID 269 (V): HA 3.940 3.940 4.487 -0.546 RESID 269 (V): C 175.800 175.800 175.810 -0.010 RESID 269 (V): CA 65.500 65.500 62.297 3.203 RESID 269 (V): CB 31.800 31.800 31.192 0.608 RESID 269 (V): H 8.903 8.903 8.659 0.244 RESID 270 (L): N 129.100 129.100 128.188 0.912 RESID 270 (L): HA 4.570 4.570 4.181 0.389 RESID 270 (L): C 176.300 176.300 177.665 -1.365 RESID 270 (L): CA 54.800 54.800 56.134 -1.334 RESID 270 (L): CB 43.300 43.300 42.156 1.144 RESID 270 (L): H 8.094 8.094 8.490 -0.396 RESID 271 (G): N 109.811 109.811 103.280 6.531 RESID 271 (G): CA 45.000 45.000 44.188 0.812 RESID 271 (G): H 8.155 8.155 7.915 0.240 RESID 272 (P): HA 4.010 4.010 4.124 -0.114 RESID 272 (P): CA 64.200 64.200 64.848 -0.648 RESID 272 (P): CB 31.512 31.512 31.336 0.176 RESID 273 (Y): N 110.250 110.250 112.768 -2.518 RESID 273 (Y): HA 5.070 5.070 4.984 0.086 RESID 273 (Y): C 175.700 175.700 174.785 0.915 RESID 273 (Y): CA 56.500 56.500 54.932 1.568 RESID 273 (Y): CB 39.900 39.900 38.112 1.788 RESID 273 (Y): H 8.286 8.286 7.976 0.310 RESID 274 (T): N 109.652 109.652 114.671 -5.019 RESID 274 (T): HA 5.990 5.990 5.417 0.573 RESID 274 (T): C 175.400 175.400 173.334 2.066 RESID 274 (T): CA 59.500 59.500 60.055 -0.555 RESID 274 (T): CB 73.400 73.400 71.348 2.052 RESID 274 (T): H 7.322 7.322 7.561 -0.239 RESID 275 (F): N 117.511 117.511 124.848 -7.337 RESID 275 (F): HA 5.230 5.230 5.793 -0.563 RESID 275 (F): C 171.600 171.600 172.817 -1.217 RESID 275 (F): CA 56.600 56.600 54.365 2.235 RESID 275 (F): CB 41.400 41.400 42.833 -1.433 RESID 275 (F): H 8.450 8.450 9.648 -1.198 RESID 276 (S): N 116.875 116.875 114.690 2.185 RESID 276 (S): HA 5.750 5.750 5.650 0.100 RESID 276 (S): C 175.000 175.000 173.299 1.701 RESID 276 (S): CA 56.400 56.400 56.293 0.107 RESID 276 (S): CB 66.700 66.700 66.601 0.099 RESID 276 (S): H 10.234 10.234 9.019 1.215 RESID 277 (I): N 112.382 112.382 115.085 -2.703 RESID 277 (I): HA 4.880 4.880 4.676 0.204 RESID 277 (I): C 174.700 174.700 176.267 -1.567 RESID 277 (I): CA 59.900 59.900 58.581 1.319 RESID 277 (I): CB 39.400 39.400 40.502 -1.101 RESID 277 (I): H 8.372 8.372 8.693 -0.321 RESID 278 (C): N 117.170 117.170 120.315 -3.145 RESID 278 (C): HA 4.870 4.870 4.055 0.815 RESID 278 (C): C 172.700 172.700 174.224 -1.524 RESID 278 (C): CA 56.100 56.100 62.458 -6.358 RESID 278 (C): CB 30.859 30.859 28.073 2.786 RESID 278 (C): H 6.890 6.890 8.878 -1.988 RESID 279 (D): N 117.241 117.241 115.929 1.312 RESID 279 (D): HA 4.680 4.680 4.774 -0.094 RESID 279 (D): C 177.200 177.200 176.173 1.027 RESID 279 (D): CA 55.700 55.700 53.385 2.315 RESID 279 (D): CB 40.000 40.000 42.692 -2.692 RESID 279 (D): H 8.387 8.387 7.570 0.817 RESID 280 (T): N 121.511 121.511 118.288 3.223 RESID 280 (T): HA 3.270 3.270 3.385 -0.115 RESID 280 (T): C 176.400 176.400 176.574 -0.174 RESID 280 (T): CA 60.300 60.300 64.537 -4.237 RESID 280 (T): CB 68.600 68.600 68.845 -0.245 RESID 280 (T): H 8.845 8.845 8.719 0.126 RESID 281 (S): N 118.311 118.311 116.420 1.891 RESID 281 (S): HA 4.290 4.290 4.198 0.092 RESID 281 (S): C 174.300 174.300 175.425 -1.125 RESID 281 (S): CA 62.900 62.900 60.965 1.935 RESID 281 (S): CB 63.000 63.000 62.791 0.209 RESID 281 (S): H 8.302 8.302 8.846 -0.544 RESID 282 (N): N 116.341 116.341 117.604 -1.263 RESID 282 (N): HA 5.020 5.020 4.579 0.441 RESID 282 (N): C 175.700 175.700 175.527 0.173 RESID 282 (N): CA 52.300 52.300 54.586 -2.286 RESID 282 (N): CB 39.100 39.100 39.279 -0.179 RESID 282 (N): H 8.177 8.177 7.730 0.447 RESID 283 (F): N 121.126 121.126 119.471 1.655 RESID 283 (F): HA 4.760 4.760 4.568 0.192 RESID 283 (F): C 174.800 174.800 176.522 -1.722 RESID 283 (F): CA 53.000 53.000 58.469 -5.469 RESID 283 (F): CB 37.747 37.747 39.507 -1.760 RESID 283 (F): H 7.602 7.602 7.899 -0.297 RESID 284 (S): N 115.267 115.267 110.262 5.005 RESID 284 (S): HA 4.540 4.540 4.522 0.018 RESID 284 (S): C 172.200 172.200 171.997 0.203 RESID 284 (S): CA 59.200 59.200 57.759 1.441 RESID 284 (S): CB 63.800 63.800 63.933 -0.133 RESID 284 (S): H 8.080 8.080 8.242 -0.162 RESID 285 (D): N 117.352 117.352 120.015 -2.663 RESID 285 (D): HA 4.130 4.130 4.746 -0.616 RESID 285 (D): C 176.100 176.100 174.742 1.358 RESID 285 (D): CA 55.700 55.700 53.231 2.469 RESID 285 (D): CB 40.700 40.700 42.001 -1.301 RESID 285 (D): H 7.902 7.902 8.370 -0.468 RESID 286 (Y): N 121.600 121.600 119.383 2.217 RESID 286 (Y): HA 3.870 3.870 4.798 -0.928 RESID 286 (Y): C 175.100 175.100 174.810 0.290 RESID 286 (Y): CA 61.200 61.200 57.919 3.281 RESID 286 (Y): CB 39.900 39.900 39.803 0.097 RESID 286 (Y): H 9.200 9.200 8.382 0.818 RESID 287 (I): N 126.000 126.000 128.413 -2.413 RESID 287 (I): HA 4.040 4.040 3.937 0.103 RESID 287 (I): C 173.800 173.800 175.396 -1.596 RESID 287 (I): CA 63.100 63.100 62.809 0.291 RESID 287 (I): CB 40.982 40.982 39.163 1.819 RESID 287 (I): H 7.180 7.180 8.474 -1.294 RESID 288 (R): N 111.075 111.075 114.281 -3.206 RESID 288 (R): HA 4.510 4.510 4.043 0.467 RESID 288 (R): C 173.800 173.800 174.594 -0.794 RESID 288 (R): CA 56.000 56.000 55.081 0.919 RESID 288 (R): CB 31.000 31.000 33.176 -2.176 RESID 288 (R): H 6.310 6.310 6.961 -0.651 RESID 289 (G): N 105.011 105.011 106.680 -1.669 RESID 289 (G): C 174.000 174.000 173.078 0.922 RESID 289 (G): CA 44.900 44.900 45.073 -0.173 RESID 289 (G): H 8.540 8.540 8.370 0.170 RESID 290 (G): N 105.652 105.652 107.758 -2.106 RESID 290 (G): C 173.400 173.400 173.162 0.238 RESID 290 (G): CA 44.600 44.600 44.691 -0.091 RESID 290 (G): H 8.172 8.172 7.930 0.242 RESID 291 (I): N 126.175 126.175 125.133 1.042 RESID 291 (I): HA 4.930 4.930 4.917 0.013 RESID 291 (I): C 175.400 175.400 173.967 1.433 RESID 291 (I): CA 60.500 60.500 60.379 0.121 RESID 291 (I): CB 40.912 40.912 41.934 -1.022 RESID 291 (I): H 9.396 9.396 9.326 0.070 RESID 292 (V): N 127.800 127.800 126.905 0.895 RESID 292 (V): HA 4.960 4.960 4.961 -0.001 RESID 292 (V): C 173.100 173.100 173.683 -0.583 RESID 292 (V): CA 57.800 57.800 59.160 -1.360 RESID 292 (V): CB 34.350 34.350 35.440 -1.090 RESID 292 (V): H 9.432 9.432 9.243 0.189 RESID 293 (S): N 120.970 120.970 123.590 -2.620 RESID 293 (S): HA 5.380 5.380 5.594 -0.214 RESID 293 (S): C 173.300 173.300 173.047 0.253 RESID 293 (S): CA 56.700 56.700 56.986 -0.285 RESID 293 (S): CB 66.000 66.000 66.620 -0.620 RESID 293 (S): H 8.620 8.620 9.175 -0.555 RESID 294 (Q): N 122.400 122.400 122.570 -0.170 RESID 294 (Q): HA 4.250 4.250 4.458 -0.208 RESID 294 (Q): C 175.600 175.600 175.864 -0.264 RESID 294 (Q): CA 56.200 56.200 55.289 0.911 RESID 294 (Q): CB 30.700 30.700 29.726 0.974 RESID 294 (Q): H 8.400 8.400 9.295 -0.895 RESID 295 (V): N 124.450 124.450 121.156 3.294 RESID 295 (V): HA 4.110 4.110 4.192 -0.082 RESID 295 (V): C 175.500 175.500 175.639 -0.139 RESID 295 (V): CA 61.400 61.400 60.995 0.405 RESID 295 (V): CB 33.600 33.600 32.289 1.311 RESID 295 (V): H 8.584 8.584 9.122 -0.538 RESID 296 (K): N 126.326 126.326 128.811 -2.485 RESID 296 (K): HA 4.350 4.350 4.389 -0.039 RESID 296 (K): C 175.800 175.800 176.084 -0.284 RESID 296 (K): CA 55.700 55.700 56.014 -0.314 RESID 296 (K): CB 32.300 32.300 31.754 0.546 RESID 296 (K): H 8.504 8.504 8.450 0.054 RESID 297 (V): N 123.000 123.000 122.820 0.180 RESID 297 (V): HA 4.280 4.280 4.479 -0.199 RESID 297 (V): CA 59.500 59.500 58.873 0.627 RESID 297 (V): CB 32.600 32.600 30.334 2.266 RESID 297 (V): H 8.033 8.033 7.776 0.257 RESID 298 (P): HA 4.310 4.310 4.289 0.021 RESID 298 (P): C 176.600 176.600 175.943 0.657 RESID 298 (P): CA 63.100 63.100 64.748 -1.648 RESID 298 (P): CB 32.100 32.100 31.746 0.354 RESID 299 (K): N 121.600 121.600 117.326 4.274 RESID 299 (K): HA 4.300 4.300 4.453 -0.153 RESID 299 (K): CA 56.300 56.300 55.325 0.975 RESID 299 (K): CB 32.167 32.167 33.340 -1.173 RESID 299 (K): H 8.270 8.270 7.605 0.665 RESID 300 (K): N 121.600 121.600 123.265 -1.665 RESID 300 (K): HA 4.300 4.300 4.227 0.073 RESID 300 (K): C 176.300 176.300 176.587 -0.287 RESID 300 (K): CA 56.200 56.200 55.933 0.267 RESID 300 (K): CB 33.200 33.200 33.045 0.155 RESID 300 (K): H 8.270 8.270 8.329 -0.059 RESID 301 (I): N 122.500 122.500 116.729 5.771 RESID 301 (I): HA 4.930 4.930 4.308 0.622 RESID 301 (I): CA 60.900 60.900 60.018 0.882 RESID 301 (I): CB 41.035 41.035 38.099 2.936 RESID 301 (I): H 8.140 8.140 8.022 0.118 RESID 302 (S): N 114.296 114.296 121.864 -7.568 RESID 302 (S): HA 4.408 4.408 4.021 0.388 RESID 302 (S): C 173.000 173.000 174.150 -1.150 RESID 302 (S): CA 58.200 58.200 58.094 0.106 RESID 302 (S): CB 63.887 63.887 63.816 0.071 RESID 302 (S): H 8.269 8.269 8.272 -0.003 RESID 303 (F): N 123.025 123.025 121.730 1.295 RESID 303 (F): HA 4.656 4.656 4.638 0.018 RESID 303 (F): CA 52.700 52.700 56.945 -4.245 RESID 303 (F): CB 39.427 39.427 40.084 -0.657 RESID 303 (F): H 7.998 7.998 8.012 -0.014 RESID 304 (K): HA 4.290 4.290 4.402 -0.112 RESID 304 (K): C 176.000 176.000 176.523 -0.523 RESID 304 (K): CA 56.200 56.200 56.464 -0.264 RESID 304 (K): CB 33.300 33.300 32.802 0.498 RESID 305 (S): N 117.130 117.130 118.356 -1.226 RESID 305 (S): HA 4.410 4.410 4.485 -0.075 RESID 305 (S): C 173.900 173.900 174.945 -1.045 RESID 305 (S): CA 58.100 58.100 57.815 0.285 RESID 305 (S): CB 63.900 63.900 63.935 -0.035 RESID 305 (S): H 8.168 8.168 8.419 -0.251 RESID 306 (L): N 125.211 125.211 124.489 0.722 RESID 306 (L): HA 4.600 4.600 4.428 0.172 RESID 306 (L): CA 53.200 53.200 54.020 -0.820 RESID 306 (L): CB 41.873 41.873 41.381 0.492 RESID 306 (L): H 8.214 8.214 8.382 -0.168 RESID 307 (P): HA 4.380 4.380 4.432 -0.052 RESID 307 (P): C 176.700 176.700 175.830 0.870 RESID 307 (P): CA 63.200 63.200 63.179 0.021 RESID 307 (P): CB 32.000 32.000 32.040 -0.040 RESID 308 (A): N 123.975 123.975 125.030 -1.055 RESID 308 (A): HA 4.260 4.260 4.558 -0.298 RESID 308 (A): C 177.900 177.900 176.552 1.348 RESID 308 (A): CA 52.800 52.800 51.313 1.487 RESID 308 (A): CB 19.200 19.200 20.918 -1.718 RESID 308 (A): H 8.318 8.318 8.102 0.216 RESID 309 (S): N 114.167 114.167 118.037 -3.870 RESID 309 (S): HA 4.380 4.380 4.457 -0.077 RESID 309 (S): C 174.300 174.300 175.131 -0.831 RESID 309 (S): CA 58.200 58.200 58.186 0.014 RESID 309 (S): CB 63.800 63.800 63.623 0.177 RESID 309 (S): H 8.150 8.150 8.431 -0.281 RESID 310 (L): N 123.985 123.985 127.704 -3.719 RESID 310 (L): HA 4.400 4.400 4.560 -0.160 RESID 310 (L): C 176.900 176.900 175.583 1.317 RESID 310 (L): CA 55.300 55.300 54.611 0.689 RESID 310 (L): CB 42.312 42.312 40.623 1.689 RESID 310 (L): H 8.185 8.185 8.600 -0.415 RESID 311 (V): N 120.941 120.941 116.767 4.174 RESID 311 (V): HA 4.130 4.130 4.456 -0.326 RESID 311 (V): C 175.100 175.100 174.975 0.125 RESID 311 (V): CA 62.200 62.200 60.396 1.804 RESID 311 (V): CB 32.900 32.900 34.361 -1.461 RESID 311 (V): H 7.989 7.989 7.620 0.369 N HA C CA CB H RESID 203 (G): 4.216 ----- -0.388 -1.340 ----- -0.464 RESID 204 (E): 1.144 0.241 -1.605 -1.704 0.764 0.426 RESID 205 (E): 4.409 0.115 -1.255 -1.210 0.220 0.848 RESID 206 (M): 2.237 0.027 0.682 2.117 3.238 0.301 RESID 207 (V): 3.030 -0.406 0.585 2.234 -0.694 0.299 RESID 208 (L): -2.118 0.164 0.315 -0.435 2.923 -0.504 RESID 209 (T): 3.752 -0.137 -0.192 0.632 0.162 -0.236 RESID 210 (D): -0.324 0.237 0.331 -1.437 0.325 -0.266 RESID 211 (S): 1.815 -0.072 1.428 0.924 -0.463 0.472 RESID 212 (N): -2.298 0.048 -0.226 0.438 -0.224 0.237 RESID 213 (G): -5.795 ----- -0.424 0.105 ----- -0.442 RESID 214 (E): 0.423 -0.138 -0.088 0.941 2.416 -0.269 RESID 215 (Q): -3.000 0.055 ----- -0.294 0.949 0.283 RESID 216 (P): ----- 0.210 0.671 -0.092 0.467 ----- RESID 217 (L): -1.135 -0.041 -0.046 0.466 0.346 -0.329 RESID 218 (S): -0.941 0.202 0.279 0.079 0.628 -0.013 RESID 219 (A): 1.301 0.147 0.113 -0.060 0.583 0.260 RESID 220 (M): -2.428 0.227 0.610 -1.085 -0.879 0.120 RESID 221 (V): -4.467 -0.001 -0.665 0.033 1.625 -0.789 RESID 222 (S): -4.324 0.230 -0.465 -1.665 1.477 0.545 RESID 223 (M): 1.034 -0.025 -0.012 0.175 -3.248 -0.025 RESID 224 (V): -1.684 0.212 -0.586 2.297 -0.010 -1.770 RESID 225 (T): -3.126 -0.277 -0.705 -0.187 0.815 -0.485 RESID 226 (K): -4.647 0.070 -1.074 -1.971 0.154 -0.495 RESID 227 (D): 0.427 -0.327 -1.244 -0.277 -1.679 -0.814 RESID 228 (N): -4.430 0.338 ----- -2.539 -0.951 0.407 RESID 229 (P): ----- -0.290 -0.613 0.584 2.396 ----- RESID 230 (G): -2.866 ----- 0.244 1.689 ----- 0.407 RESID 231 (V): -3.220 -1.205 1.409 2.683 -2.079 -0.165 RESID 232 (V): 5.706 -0.750 0.359 1.633 -3.826 -0.388 RESID 233 (T): 1.591 -0.602 0.228 -0.025 -0.208 -0.362 RESID 234 (C): 3.535 0.205 -1.445 1.591 -0.530 -0.223 RESID 235 (L): -4.384 0.011 0.449 0.302 0.497 -0.956 RESID 236 (D): -4.138 0.662 -1.201 -0.363 -0.355 0.020 RESID 237 (E): -4.720 -0.470 -0.510 -0.236 -1.047 -0.617 RESID 238 (A): -1.112 -0.088 -0.016 1.050 -0.341 -0.104 RESID 239 (R): -4.785 -0.174 0.742 0.621 0.080 -0.312 RESID 240 (H): -0.104 0.305 0.338 0.594 0.498 -0.878 RESID 241 (G): 1.060 ----- 0.518 0.963 ----- 0.525 RESID 242 (F): 3.829 -0.302 -0.157 -0.888 -0.379 2.742 RESID 243 (E): -1.410 -0.027 -0.474 -0.122 -0.361 0.518 RESID 244 (T): 3.819 -0.254 -0.657 0.780 1.208 0.467 RESID 245 (G): -0.389 ----- 0.474 -0.385 ----- -0.625 RESID 246 (D): 0.240 -0.151 -0.687 1.603 -1.126 0.035 RESID 247 (F): 0.090 -0.102 1.246 -0.707 0.249 0.040 RESID 248 (V): -7.927 0.282 1.148 -0.641 0.384 -0.184 RESID 249 (S): -1.612 -0.187 -0.348 0.019 0.043 -0.324 RESID 250 (F): 1.243 0.159 -0.790 0.619 0.538 0.165 RESID 251 (S): -2.327 -0.124 -0.620 0.208 0.032 -0.469 RESID 252 (E): -5.166 -0.188 -0.192 -0.218 0.006 -0.029 RESID 253 (V): 2.357 -0.648 2.060 2.220 -0.367 1.447 RESID 254 (Q): -2.125 0.049 1.265 -0.550 -1.230 -0.161 RESID 255 (G): 4.770 ----- 0.347 0.041 ----- 0.717 RESID 256 (M): 3.571 -0.163 -0.014 0.433 3.127 -1.642 RESID 257 (I): -3.551 -0.333 1.260 0.517 -0.582 -0.557 RESID 258 (Q): 1.036 -0.405 0.415 0.695 -4.000 0.150 RESID 259 (L): -4.530 0.439 -0.933 -1.382 0.937 -0.376 RESID 260 (N): -2.571 -0.065 -0.023 -1.027 -0.849 -0.710 RESID 261 (G): 5.396 ----- 0.650 1.356 ----- 0.724 RESID 262 (C): -2.617 -0.017 0.302 0.219 -0.788 -0.218 RESID 263 (Q): -1.424 -0.095 ----- 0.817 -0.769 0.363 RESID 264 (P): ----- -0.234 -0.126 1.063 -0.412 ----- RESID 265 (M): 2.724 -0.137 -0.879 -0.416 -0.774 0.215 RESID 266 (E): 4.011 -0.445 2.140 -0.202 0.135 -0.284 RESID 267 (I): -2.332 0.572 3.080 1.068 -0.424 -0.561 RESID 268 (K): -0.485 -0.140 0.342 2.032 -0.689 -0.863 RESID 269 (V): 4.005 -0.546 -0.010 3.203 0.608 0.244 RESID 270 (L): 0.912 0.389 -1.365 -1.334 1.144 -0.396 RESID 271 (G): 6.531 ----- ----- 0.812 ----- 0.240 RESID 272 (P): ----- -0.114 ----- -0.648 0.176 ----- RESID 273 (Y): -2.518 0.086 0.915 1.568 1.788 0.310 RESID 274 (T): -5.019 0.573 2.066 -0.555 2.052 -0.239 RESID 275 (F): -7.337 -0.563 -1.217 2.235 -1.433 -1.198 RESID 276 (S): 2.185 0.100 1.701 0.107 0.099 1.215 RESID 277 (I): -2.703 0.204 -1.567 1.319 -1.101 -0.321 RESID 278 (C): -3.145 0.815 -1.524 -6.358 2.786 -1.988 RESID 279 (D): 1.312 -0.094 1.027 2.315 -2.692 0.817 RESID 280 (T): 3.223 -0.115 -0.174 -4.237 -0.245 0.126 RESID 281 (S): 1.891 0.092 -1.125 1.935 0.209 -0.544 RESID 282 (N): -1.263 0.441 0.173 -2.286 -0.179 0.447 RESID 283 (F): 1.655 0.192 -1.722 -5.469 -1.760 -0.297 RESID 284 (S): 5.005 0.018 0.203 1.441 -0.133 -0.162 RESID 285 (D): -2.663 -0.616 1.358 2.469 -1.301 -0.468 RESID 286 (Y): 2.217 -0.928 0.290 3.281 0.097 0.818 RESID 287 (I): -2.413 0.103 -1.596 0.291 1.819 -1.294 RESID 288 (R): -3.206 0.467 -0.794 0.919 -2.176 -0.651 RESID 289 (G): -1.669 ----- 0.922 -0.173 ----- 0.170 RESID 290 (G): -2.106 ----- 0.238 -0.091 ----- 0.242 RESID 291 (I): 1.042 0.013 1.433 0.121 -1.022 0.070 RESID 292 (V): 0.895 -0.001 -0.583 -1.360 -1.090 0.189 RESID 293 (S): -2.620 -0.214 0.253 -0.285 -0.620 -0.555 RESID 294 (Q): -0.170 -0.208 -0.264 0.911 0.974 -0.895 RESID 295 (V): 3.294 -0.082 -0.139 0.405 1.311 -0.538 RESID 296 (K): -2.485 -0.039 -0.284 -0.314 0.546 0.054 RESID 297 (V): 0.180 -0.199 ----- 0.627 2.266 0.257 RESID 298 (P): ----- 0.021 0.657 -1.648 0.354 ----- RESID 299 (K): 4.274 -0.153 ----- 0.975 -1.173 0.665 RESID 300 (K): -1.665 0.073 -0.287 0.267 0.155 -0.059 RESID 301 (I): 5.771 0.622 ----- 0.882 2.936 0.118 RESID 302 (S): -7.568 0.388 -1.150 0.106 0.071 -0.003 RESID 303 (F): 1.295 0.018 ----- -4.245 -0.657 -0.014 RESID 304 (K): ----- -0.112 -0.523 -0.264 0.498 ----- RESID 305 (S): -1.226 -0.075 -1.045 0.285 -0.035 -0.251 RESID 306 (L): 0.722 0.172 ----- -0.820 0.492 -0.168 RESID 307 (P): ----- -0.052 0.870 0.021 -0.040 ----- RESID 308 (A): -1.055 -0.298 1.348 1.487 -1.718 0.216 RESID 309 (S): -3.870 -0.077 -0.831 0.014 0.177 -0.281 RESID 310 (L): -3.719 -0.160 1.317 0.689 1.689 -0.415 RESID 311 (V): 4.174 -0.326 0.125 1.804 -1.461 0.369 DATA CS_STAT_INFO N RMS: 3.287 ppm Count: 103 Average Difference: 0.463 +/- 3.270 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 120 Average Difference: -0.003 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 100 Average Difference: -0.025 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.552 ppm Count: 110 Average Difference: -0.115 +/- 1.555 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 100 Average Difference: -0.017 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 103 Average Difference: 0.091 +/- 0.636 ppm