For BMRB entry 18142: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.536 -0.126 RESID 207 (P): C 178.375 178.375 175.995 2.380 RESID 207 (P): CA 63.767 63.767 62.421 1.346 RESID 207 (P): CB 30.886 30.886 30.145 0.740 RESID 208 (I): N 117.219 117.219 116.492 0.727 RESID 208 (I): HA 4.536 4.536 4.544 -0.008 RESID 208 (I): C 179.146 179.146 173.900 5.246 RESID 208 (I): CA 58.339 58.339 58.598 -0.259 RESID 208 (I): CB 42.331 42.331 41.291 1.040 RESID 208 (I): H 7.432 7.432 7.754 -0.322 RESID 209 (C): N 125.214 125.214 121.185 4.029 RESID 209 (C): HA 3.977 3.977 5.057 -1.080 RESID 209 (C): C 176.563 176.563 175.998 0.565 RESID 209 (C): CA 57.732 57.732 58.121 -0.389 RESID 209 (C): CB 30.994 30.994 28.383 2.611 RESID 209 (C): H 8.649 8.649 8.263 0.386 RESID 210 (S): N 125.162 125.162 122.284 2.878 RESID 210 (S): HA 4.033 4.033 4.283 -0.250 RESID 210 (S): C 179.627 179.627 175.076 4.551 RESID 210 (S): CA 61.188 61.188 60.193 0.995 RESID 210 (S): CB 63.246 63.246 62.976 0.270 RESID 210 (S): H 9.038 9.038 8.645 0.393 RESID 211 (F): N 120.857 120.857 119.984 0.873 RESID 211 (F): HA 4.402 4.402 4.627 -0.225 RESID 211 (F): C 176.944 176.944 176.562 0.382 RESID 211 (F): CA 60.438 60.438 59.375 1.063 RESID 211 (F): CB 40.057 40.057 39.901 0.156 RESID 211 (F): H 8.909 8.909 7.858 1.051 RESID 212 (C): N 116.889 116.889 114.687 2.202 RESID 212 (C): HA 4.950 4.950 4.963 -0.013 RESID 212 (C): C 177.348 177.348 174.960 2.388 RESID 212 (C): CA 58.542 58.542 57.755 0.787 RESID 212 (C): CB 32.484 32.484 29.269 3.215 RESID 212 (C): H 8.193 8.193 7.828 0.365 RESID 213 (L): N 119.860 119.860 119.482 0.378 RESID 213 (L): HA 4.291 4.291 4.154 0.137 RESID 213 (L): C 177.769 177.769 176.554 1.215 RESID 213 (L): CA 57.071 57.071 55.758 1.313 RESID 213 (L): CB 38.065 38.065 39.093 -1.028 RESID 213 (L): H 8.078 8.078 7.919 0.159 RESID 214 (G): N 110.164 110.164 105.069 5.095 RESID 214 (G): C 179.682 179.682 173.948 5.734 RESID 214 (G): CA 43.393 43.393 43.559 -0.167 RESID 214 (G): H 9.083 9.083 7.518 1.565 RESID 215 (T): N 107.402 107.402 113.006 -5.604 RESID 215 (T): HA 4.911 4.911 4.582 0.329 RESID 215 (T): C 175.798 175.798 176.708 -0.910 RESID 215 (T): CA 60.287 60.287 60.089 0.198 RESID 215 (T): CB 72.952 72.952 70.685 2.267 RESID 215 (T): H 7.886 7.886 8.058 -0.172 RESID 216 (K): N 120.544 120.544 118.808 1.736 RESID 216 (K): HA 4.940 4.940 4.348 0.592 RESID 216 (K): C 176.739 176.739 178.167 -1.428 RESID 216 (K): CA 57.260 57.260 59.438 -2.178 RESID 216 (K): CB 31.418 31.418 31.633 -0.215 RESID 216 (K): H 9.323 9.323 8.811 0.512 RESID 217 (E): N 117.960 117.960 117.474 0.486 RESID 217 (E): HA 4.178 4.178 4.232 -0.054 RESID 217 (E): C 177.263 177.263 176.938 0.325 RESID 217 (E): CA 57.289 57.289 57.569 -0.280 RESID 217 (E): CB 30.212 30.212 30.041 0.171 RESID 217 (E): H 8.030 8.030 7.759 0.271 RESID 218 (Q): N 117.536 117.536 117.870 -0.334 RESID 218 (Q): HA 3.930 3.930 4.505 -0.575 RESID 218 (Q): C 180.738 180.738 173.763 6.975 RESID 218 (Q): CA 55.303 55.303 55.053 0.249 RESID 218 (Q): CB 32.489 32.489 31.806 0.683 RESID 218 (Q): H 7.298 7.298 7.832 -0.534 RESID 219 (N): N 124.282 124.282 120.081 4.201 RESID 219 (N): HA 4.116 4.116 4.441 -0.325 RESID 219 (N): C 175.692 175.692 177.008 -1.316 RESID 219 (N): CA 51.233 51.233 51.054 0.179 RESID 219 (N): CB 36.346 36.346 40.032 -3.686 RESID 219 (N): H 8.693 8.693 7.906 0.787 RESID 220 (R): N 119.114 119.114 120.459 -1.345 RESID 220 (R): HA 3.984 3.984 3.996 -0.012 RESID 220 (R): C 175.619 175.619 176.262 -0.643 RESID 220 (R): CA 59.703 59.703 59.341 0.362 RESID 220 (R): CB 29.998 29.998 30.403 -0.405 RESID 220 (R): H 8.074 8.074 8.799 -0.725 RESID 221 (E): N 116.768 116.768 117.013 -0.245 RESID 221 (E): HA 4.330 4.330 4.395 -0.065 RESID 221 (E): C 178.806 178.806 175.419 3.387 RESID 221 (E): CA 55.302 55.302 55.555 -0.253 RESID 221 (E): CB 29.462 29.462 28.394 1.068 RESID 221 (E): H 7.479 7.479 7.806 -0.327 RESID 222 (K): N 113.528 113.528 116.216 -2.688 RESID 222 (K): HA 3.504 3.504 3.791 -0.287 RESID 222 (K): C 178.780 178.780 175.189 3.591 RESID 222 (K): CA 56.933 56.933 57.461 -0.528 RESID 222 (K): CB 28.448 28.448 30.507 -2.059 RESID 222 (K): H 8.141 8.141 8.025 0.116 RESID 223 (K): N 118.859 118.859 120.095 -1.236 RESID 223 (K): HA 4.772 4.772 4.517 0.255 RESID 223 (K): C 180.241 180.241 174.533 5.708 RESID 223 (K): CA 53.025 53.025 53.180 -0.155 RESID 223 (K): CB 33.783 33.783 34.281 -0.498 RESID 223 (K): H 7.704 7.704 7.771 -0.067 RESID 224 (P): HA 4.170 4.170 4.703 -0.533 RESID 224 (P): CA 63.143 63.143 62.736 0.407 RESID 224 (P): CB 31.879 31.879 32.162 -0.283 RESID 225 (E): N 124.417 124.417 123.739 0.678 RESID 225 (E): HA 4.099 4.099 4.456 -0.357 RESID 225 (E): C 180.423 180.423 174.510 5.913 RESID 225 (E): CA 56.664 56.664 55.847 0.817 RESID 225 (E): CB 31.525 31.525 32.712 -1.187 RESID 225 (E): H 8.153 8.153 9.053 -0.900 RESID 226 (E): N 124.253 124.253 122.412 1.841 RESID 226 (E): HA 4.095 4.095 4.211 -0.116 RESID 226 (E): C 178.924 178.924 175.511 3.413 RESID 226 (E): CA 56.785 56.785 57.673 -0.888 RESID 226 (E): CB 30.105 30.105 30.469 -0.364 RESID 226 (E): H 8.331 8.331 8.491 -0.160 RESID 227 (L): N 116.619 116.619 120.915 -4.296 RESID 227 (L): HA 4.407 4.407 4.330 0.077 RESID 227 (L): C 175.875 175.875 176.864 -0.989 RESID 227 (L): CA 53.774 53.774 53.475 0.299 RESID 227 (L): CB 43.487 43.487 43.801 -0.314 RESID 227 (L): H 8.134 8.134 8.290 -0.156 RESID 228 (I): N 121.137 121.137 124.048 -2.911 RESID 228 (I): HA 4.328 4.328 4.082 0.246 RESID 228 (I): C 178.208 178.208 174.992 3.216 RESID 228 (I): CA 59.563 59.563 60.510 -0.947 RESID 228 (I): CB 38.786 38.786 36.773 2.013 RESID 228 (I): H 8.532 8.532 8.331 0.201 RESID 229 (S): N 118.669 118.669 123.443 -4.774 RESID 229 (S): HA 5.441 5.441 4.785 0.656 RESID 229 (S): C 180.829 180.829 174.081 6.748 RESID 229 (S): CA 57.125 57.125 58.057 -0.932 RESID 229 (S): CB 65.532 65.532 64.002 1.530 RESID 229 (S): H 8.551 8.551 8.409 0.142 RESID 230 (C): N 127.734 127.734 125.376 2.358 RESID 230 (C): HA 4.395 4.395 4.585 -0.190 RESID 230 (C): C 175.619 175.619 176.094 -0.475 RESID 230 (C): CA 59.416 59.416 58.893 0.523 RESID 230 (C): CB 30.642 30.642 28.426 2.216 RESID 230 (C): H 9.173 9.173 8.508 0.665 RESID 231 (A): N 134.201 134.201 129.752 4.449 RESID 231 (A): HA 4.107 4.107 4.194 -0.087 RESID 231 (A): C 176.556 176.556 177.087 -0.531 RESID 231 (A): CA 54.665 54.665 54.003 0.662 RESID 231 (A): CB 19.545 19.545 18.375 1.170 RESID 231 (A): H 9.264 9.264 8.930 0.334 RESID 232 (D): N 118.648 118.648 115.981 2.667 RESID 232 (D): HA 4.833 4.833 4.734 0.099 RESID 232 (D): C 176.623 176.623 176.804 -0.181 RESID 232 (D): CA 56.777 56.777 55.380 1.397 RESID 232 (D): CB 43.468 43.468 42.497 0.971 RESID 232 (D): H 8.878 8.878 7.738 1.140 RESID 233 (C): N 119.116 119.116 117.827 1.289 RESID 233 (C): HA 4.907 4.907 4.814 0.093 RESID 233 (C): C 176.778 176.778 175.663 1.115 RESID 233 (C): CA 59.007 59.007 58.985 0.022 RESID 233 (C): CB 32.707 32.707 29.419 3.288 RESID 233 (C): H 8.462 8.462 7.749 0.713 RESID 234 (G): N 111.890 111.890 106.239 5.651 RESID 234 (G): C 180.408 180.408 173.397 7.011 RESID 234 (G): CA 46.126 46.126 45.514 0.612 RESID 234 (G): H 7.611 7.611 8.049 -0.438 RESID 235 (N): N 122.613 122.613 119.171 3.442 RESID 235 (N): HA 4.658 4.658 4.641 0.017 RESID 235 (N): C 177.177 177.177 174.795 2.382 RESID 235 (N): CA 54.845 54.845 53.388 1.457 RESID 235 (N): CB 39.021 39.021 38.177 0.844 RESID 235 (N): H 9.045 9.045 8.049 0.996 RESID 236 (S): N 118.377 118.377 119.076 -0.699 RESID 236 (S): HA 6.012 6.012 5.096 0.916 RESID 236 (S): C 180.053 180.053 173.847 6.206 RESID 236 (S): CA 57.368 57.368 56.524 0.844 RESID 236 (S): CB 66.815 66.815 65.546 1.269 RESID 236 (S): H 8.878 8.878 8.126 0.752 RESID 237 (G): N 106.459 106.459 107.435 -0.976 RESID 237 (G): C 180.702 180.702 172.455 8.247 RESID 237 (G): CA 44.835 44.835 45.000 -0.165 RESID 237 (G): H 8.899 8.899 7.578 1.321 RESID 238 (H): N 124.158 124.158 122.015 2.143 RESID 238 (H): HA 4.979 4.979 4.792 0.187 RESID 238 (H): C 178.842 178.842 174.768 4.074 RESID 238 (H): CA 56.387 56.387 55.468 0.919 RESID 238 (H): CB 30.567 30.567 29.377 1.190 RESID 238 (H): H 8.758 8.758 7.756 1.002 RESID 239 (P): HA 3.645 3.645 3.871 -0.226 RESID 239 (P): CA 66.598 66.598 66.002 0.596 RESID 239 (P): CB 31.311 31.311 31.760 -0.449 RESID 240 (S): N 112.141 112.141 113.503 -1.362 RESID 240 (S): HA 4.080 4.080 4.204 -0.124 RESID 240 (S): C 174.410 174.410 176.436 -2.026 RESID 240 (S): CA 61.053 61.053 62.271 -1.218 RESID 240 (S): H 9.455 9.455 8.393 1.062 RESID 241 (C): N 125.662 125.662 119.858 5.804 RESID 241 (C): HA 3.916 3.916 4.135 -0.219 RESID 241 (C): C 177.170 177.170 175.903 1.267 RESID 241 (C): CA 63.436 63.436 61.643 1.793 RESID 241 (C): CB 29.452 29.452 26.497 2.955 RESID 241 (C): H 7.098 7.098 8.105 -1.007 RESID 242 (L): N 119.600 119.600 116.845 2.755 RESID 242 (L): HA 3.254 3.254 3.862 -0.608 RESID 242 (L): C 178.690 178.690 176.010 2.680 RESID 242 (L): CA 55.586 55.586 55.121 0.465 RESID 242 (L): CB 41.140 41.140 42.157 -1.017 RESID 242 (L): H 7.540 7.540 7.977 -0.437 RESID 243 (K): N 111.997 111.997 114.831 -2.834 RESID 243 (K): HA 3.681 3.681 3.970 -0.289 RESID 243 (K): C 177.204 177.204 176.070 1.134 RESID 243 (K): CA 56.885 56.885 57.154 -0.269 RESID 243 (K): CB 28.150 28.150 29.189 -1.039 RESID 243 (K): H 7.341 7.341 7.153 0.188 RESID 244 (F): N 118.379 118.379 118.549 -0.170 RESID 244 (F): HA 4.912 4.912 4.540 0.372 RESID 244 (F): C 176.599 176.599 175.767 0.832 RESID 244 (F): CA 53.419 53.419 57.410 -3.991 RESID 244 (F): CB 38.367 38.367 40.572 -2.205 RESID 244 (F): H 7.799 7.799 8.700 -0.901 RESID 245 (S): N 120.314 120.314 116.152 4.162 RESID 245 (S): HA 4.694 4.694 4.782 -0.088 RESID 245 (S): C 179.449 179.449 173.769 5.680 RESID 245 (S): CA 56.382 56.382 56.643 -0.261 RESID 245 (S): CB 62.474 62.474 63.796 -1.322 RESID 245 (S): H 8.507 8.507 8.383 0.124 RESID 246 (P): HA 4.237 4.237 4.202 0.035 RESID 246 (P): C 175.720 175.720 178.262 -2.542 RESID 246 (P): CA 66.068 66.068 65.704 0.364 RESID 246 (P): CB 31.676 31.676 31.888 -0.212 RESID 247 (E): N 116.661 116.661 118.150 -1.489 RESID 247 (E): HA 3.947 3.947 4.086 -0.139 RESID 247 (E): C 174.525 174.525 178.669 -4.144 RESID 247 (E): CA 60.126 60.126 59.454 0.672 RESID 247 (E): CB 28.702 28.702 29.106 -0.404 RESID 247 (E): H 8.670 8.670 8.702 -0.032 RESID 248 (L): N 123.718 123.718 119.551 4.167 RESID 248 (L): HA 4.034 4.034 4.162 -0.128 RESID 248 (L): C 175.452 175.452 179.727 -4.275 RESID 248 (L): CA 57.924 57.924 57.623 0.301 RESID 248 (L): CB 41.611 41.611 41.513 0.098 RESID 248 (L): H 7.775 7.775 8.119 -0.344 RESID 249 (T): N 115.509 115.509 115.319 0.190 RESID 249 (T): HA 4.284 4.284 3.980 0.304 RESID 249 (T): C 178.469 178.469 176.311 2.158 RESID 249 (T): CA 68.032 68.032 67.041 0.991 RESID 249 (T): CB 67.965 67.965 68.855 -0.890 RESID 249 (T): H 8.117 8.117 8.484 -0.367 RESID 250 (V): N 117.059 117.059 117.173 -0.114 RESID 250 (V): HA 3.495 3.495 4.083 -0.588 RESID 250 (V): C 175.032 175.032 176.865 -1.833 RESID 250 (V): CA 66.232 66.232 64.751 1.481 RESID 250 (V): CB 31.938 31.938 31.729 0.209 RESID 250 (V): H 7.192 7.192 7.329 -0.137 RESID 251 (R): N 119.052 119.052 120.159 -1.107 RESID 251 (R): HA 4.032 4.032 4.291 -0.259 RESID 251 (R): C 173.623 173.623 177.743 -4.120 RESID 251 (R): CA 59.080 59.080 58.150 0.930 RESID 251 (R): CB 29.660 29.660 30.420 -0.760 RESID 251 (R): H 7.274 7.274 8.172 -0.898 RESID 252 (V): N 115.485 115.485 117.071 -1.586 RESID 252 (V): HA 3.788 3.788 4.023 -0.235 RESID 252 (V): C 175.012 175.012 178.016 -3.004 RESID 252 (V): CA 65.351 65.351 65.134 0.217 RESID 252 (V): CB 31.125 31.125 32.195 -1.070 RESID 252 (V): H 8.594 8.594 8.425 0.169 RESID 253 (K): N 118.099 118.099 120.579 -2.480 RESID 253 (K): HA 4.053 4.053 4.024 0.029 RESID 253 (K): C 176.505 176.505 177.081 -0.576 RESID 253 (K): CA 58.822 58.822 58.933 -0.111 RESID 253 (K): CB 32.331 32.331 32.047 0.284 RESID 253 (K): H 7.561 7.561 7.812 -0.251 RESID 254 (A): N 119.885 119.885 119.366 0.519 RESID 254 (A): HA 4.564 4.564 4.496 0.068 RESID 254 (A): C 177.019 177.019 176.722 0.297 RESID 254 (A): CA 51.498 51.498 52.089 -0.591 RESID 254 (A): CB 19.538 19.538 19.356 0.182 RESID 254 (A): H 7.312 7.312 8.189 -0.877 RESID 255 (L): N 119.729 119.729 118.531 1.198 RESID 255 (L): HA 4.700 4.700 4.746 -0.046 RESID 255 (L): C 177.988 177.988 176.082 1.906 RESID 255 (L): CA 53.270 53.270 52.842 0.428 RESID 255 (L): CB 44.412 44.412 45.488 -1.076 RESID 255 (L): H 7.573 7.573 7.594 -0.021 RESID 256 (R): HA 4.452 4.452 4.237 0.215 RESID 256 (R): C 178.852 178.852 175.462 3.390 RESID 256 (R): CA 55.286 55.286 56.535 -1.249 RESID 256 (R): CB 28.297 28.297 29.849 -1.552 RESID 257 (W): N 131.839 131.839 127.642 4.197 RESID 257 (W): HA 4.428 4.428 4.767 -0.339 RESID 257 (W): C 179.085 179.085 174.789 4.296 RESID 257 (W): CA 59.359 59.359 56.927 2.432 RESID 257 (W): CB 29.381 29.381 31.335 -1.954 RESID 257 (W): H 8.516 8.516 8.300 0.216 RESID 258 (Q): N 124.273 124.273 124.032 0.241 RESID 258 (Q): HA 5.153 5.153 4.222 0.931 RESID 258 (Q): C 180.123 180.123 173.818 6.305 RESID 258 (Q): CA 52.232 52.232 53.690 -1.458 RESID 258 (Q): CB 33.268 33.268 32.075 1.193 RESID 258 (Q): H 7.617 7.617 7.403 0.214 RESID 259 (C): N 121.865 121.865 119.822 2.043 RESID 259 (C): HA 3.856 3.856 3.801 0.055 RESID 259 (C): C 177.759 177.759 176.214 1.545 RESID 259 (C): CA 57.285 57.285 57.596 -0.311 RESID 259 (C): CB 30.907 30.907 28.434 2.473 RESID 259 (C): H 8.867 8.867 8.017 0.850 RESID 260 (I): N 116.777 116.777 119.018 -2.241 RESID 260 (I): HA 3.658 3.658 3.613 0.045 RESID 260 (I): C 177.086 177.086 175.508 1.578 RESID 260 (I): CA 63.631 63.631 64.333 -0.702 RESID 260 (I): CB 38.314 38.314 38.328 -0.014 RESID 260 (I): H 8.394 8.394 8.358 0.036 RESID 261 (E): N 120.777 120.777 117.120 3.657 RESID 261 (E): HA 4.091 4.091 4.263 -0.172 RESID 261 (E): C 175.124 175.124 176.515 -1.391 RESID 261 (E): CA 58.624 58.624 57.452 1.172 RESID 261 (E): CB 29.914 29.914 29.629 0.285 RESID 261 (E): H 8.004 8.004 7.860 0.144 RESID 262 (C): N 121.331 121.331 116.968 4.363 RESID 262 (C): HA 3.894 3.894 4.490 -0.596 RESID 262 (C): C 178.151 178.151 174.672 3.479 RESID 262 (C): CA 61.122 61.122 58.491 2.631 RESID 262 (C): CB 31.166 31.166 29.350 1.816 RESID 262 (C): H 7.709 7.709 7.816 -0.107 RESID 263 (K): N 118.419 118.419 122.278 -3.859 RESID 263 (K): HA 3.388 3.388 3.900 -0.512 RESID 263 (K): C 177.499 177.499 175.967 1.532 RESID 263 (K): CA 57.211 57.211 57.913 -0.702 RESID 263 (K): CB 31.819 31.819 32.981 -1.162 RESID 263 (K): H 7.389 7.389 8.202 -0.813 RESID 264 (T): N 117.564 117.564 113.992 3.572 RESID 264 (T): HA 4.389 4.389 4.483 -0.094 RESID 264 (T): C 180.560 180.560 172.863 7.697 RESID 264 (T): CA 58.624 58.624 59.300 -0.676 RESID 264 (T): CB 71.649 71.649 71.944 -0.295 RESID 264 (T): H 7.894 7.894 7.690 0.204 RESID 265 (C): N 125.216 125.216 119.315 5.901 RESID 265 (C): HA 3.909 3.909 4.734 -0.825 RESID 265 (C): C 175.325 175.325 176.133 -0.808 RESID 265 (C): CA 58.449 58.449 58.175 0.274 RESID 265 (C): CB 30.989 30.989 27.931 3.058 RESID 265 (C): H 8.658 8.658 8.379 0.279 RESID 266 (S): N 125.110 125.110 120.921 4.189 RESID 266 (S): HA 4.088 4.088 4.394 -0.306 RESID 266 (S): C 179.926 179.926 174.813 5.113 RESID 266 (S): CA 62.317 62.317 59.574 2.743 RESID 266 (S): CB 64.532 64.532 63.108 1.424 RESID 266 (S): H 8.606 8.606 7.611 0.995 RESID 267 (S): N 117.213 117.213 116.874 0.339 RESID 267 (S): HA 4.789 4.789 4.478 0.311 RESID 267 (S): C 178.673 178.673 176.330 2.343 RESID 267 (S): CA 59.413 59.413 60.860 -1.447 RESID 267 (S): CB 64.262 64.262 64.088 0.174 RESID 267 (S): H 8.711 8.711 7.397 1.314 RESID 268 (C): N 119.141 119.141 116.354 2.787 RESID 268 (C): HA 4.379 4.379 4.763 -0.384 RESID 268 (C): CA 59.273 59.273 58.582 0.691 RESID 268 (C): CB 30.931 30.931 28.746 2.185 RESID 268 (C): H 8.218 8.218 8.123 0.095 RESID 269 (R): N 120.652 120.652 121.616 -0.964 RESID 269 (R): HA 4.103 4.103 4.136 -0.033 RESID 269 (R): C 178.452 178.452 174.536 3.916 RESID 269 (R): CA 56.760 56.760 57.136 -0.376 RESID 269 (R): CB 27.905 27.905 27.571 0.334 RESID 269 (R): H 7.933 7.933 8.103 -0.170 RESID 270 (D): N 120.976 120.976 119.208 1.768 RESID 270 (D): HA 4.778 4.778 4.909 -0.131 RESID 270 (D): C 176.416 176.416 174.816 1.600 RESID 270 (D): CA 54.013 54.013 53.246 0.767 RESID 270 (D): CB 42.466 42.466 44.268 -1.802 RESID 270 (D): H 8.327 8.327 8.584 -0.257 RESID 271 (Q): N 123.917 123.917 118.664 5.253 RESID 271 (Q): HA 4.241 4.241 4.574 -0.333 RESID 271 (Q): C 176.734 176.734 176.173 0.561 RESID 271 (Q): CA 56.684 56.684 54.603 2.081 RESID 271 (Q): CB 29.126 29.126 32.041 -2.915 RESID 271 (Q): H 8.799 8.799 8.592 0.207 RESID 272 (G): N 108.773 108.773 108.579 0.194 RESID 272 (G): C 179.239 179.239 174.641 4.598 RESID 272 (G): CA 45.611 45.611 44.615 0.996 RESID 272 (G): H 8.668 8.668 8.362 0.306 RESID 273 (K): N 120.537 120.537 123.391 -2.854 RESID 273 (K): HA 4.752 4.752 4.035 0.717 RESID 273 (K): C 177.129 177.129 178.671 -1.542 RESID 273 (K): CA 55.910 55.910 58.635 -2.725 RESID 273 (K): CB 32.762 32.762 32.325 0.437 RESID 273 (K): H 7.737 7.737 8.640 -0.903 RESID 274 (N): HA 4.554 4.554 4.565 -0.011 RESID 274 (N): C 178.244 178.244 177.480 0.764 RESID 274 (N): CA 53.598 53.598 55.635 -2.037 RESID 274 (N): CB 38.361 38.361 37.953 0.408 RESID 275 (A): N 125.026 125.026 119.639 5.387 RESID 275 (A): HA 4.346 4.346 4.275 0.071 RESID 275 (A): C 175.867 175.867 179.703 -3.836 RESID 275 (A): CA 52.631 52.631 54.483 -1.852 RESID 275 (A): CB 18.932 18.932 18.519 0.413 RESID 275 (A): H 8.436 8.436 8.336 0.100 RESID 276 (D): N 119.041 119.041 116.395 2.646 RESID 276 (D): HA 4.486 4.486 4.590 -0.104 RESID 276 (D): C 177.148 177.148 176.889 0.259 RESID 276 (D): CA 55.237 55.237 55.627 -0.390 RESID 276 (D): CB 40.461 40.461 41.279 -0.818 RESID 276 (D): H 8.329 8.329 7.918 0.411 RESID 277 (N): N 116.150 116.150 116.864 -0.714 RESID 277 (N): HA 4.708 4.708 4.795 -0.087 RESID 277 (N): C 179.306 179.306 175.052 4.254 RESID 277 (N): CA 52.664 52.664 52.712 -0.048 RESID 277 (N): CB 38.477 38.477 39.177 -0.700 RESID 277 (N): H 8.300 8.300 7.763 0.537 RESID 278 (M): N 119.303 119.303 116.342 2.961 RESID 278 (M): HA 4.386 4.386 4.362 0.024 RESID 278 (M): C 179.724 179.724 175.045 4.679 RESID 278 (M): CA 55.470 55.470 56.009 -0.539 RESID 278 (M): CB 34.682 34.682 33.826 0.856 RESID 278 (M): H 7.618 7.618 7.201 0.417 RESID 279 (L): N 125.212 125.212 120.328 4.884 RESID 279 (L): HA 4.102 4.102 4.112 -0.010 RESID 279 (L): C 178.970 178.970 175.632 3.338 RESID 279 (L): CA 53.491 53.491 53.087 0.404 RESID 279 (L): CB 43.629 43.629 43.568 0.061 RESID 279 (L): H 8.360 8.360 8.203 0.157 RESID 280 (F): N 117.908 117.908 120.940 -3.032 RESID 280 (F): HA 5.669 5.669 4.854 0.815 RESID 280 (F): C 177.956 177.956 175.837 2.119 RESID 280 (F): CA 55.228 55.228 55.124 0.104 RESID 280 (F): CB 40.577 40.577 39.108 1.469 RESID 280 (F): H 8.196 8.196 7.924 0.272 RESID 281 (C): N 125.155 125.155 125.242 -0.087 RESID 281 (C): HA 4.776 4.776 4.811 -0.035 RESID 281 (C): C 174.789 174.789 176.052 -1.263 RESID 281 (C): CA 59.909 59.909 58.811 1.098 RESID 281 (C): CB 31.958 31.958 29.268 2.689 RESID 281 (C): H 9.346 9.346 8.693 0.653 RESID 282 (D): N 131.735 131.735 128.286 3.449 RESID 282 (D): HA 4.620 4.620 4.704 -0.084 RESID 282 (D): C 178.276 178.276 176.283 1.993 RESID 282 (D): CA 57.913 57.913 56.388 1.525 RESID 282 (D): CB 42.929 42.929 40.936 1.993 RESID 282 (D): H 9.475 9.475 8.950 0.525 RESID 283 (S): N 116.429 116.429 112.903 3.526 RESID 283 (S): HA 4.612 4.612 4.707 -0.095 RESID 283 (S): C 178.316 178.316 175.038 3.278 RESID 283 (S): CA 59.403 59.403 60.433 -1.030 RESID 283 (S): CB 63.466 63.466 65.376 -1.910 RESID 283 (S): H 9.715 9.715 7.784 1.931 RESID 284 (C): N 118.698 118.698 113.992 4.706 RESID 284 (C): HA 4.647 4.647 4.826 -0.179 RESID 284 (C): C 179.797 179.797 174.148 5.649 RESID 284 (C): CA 58.682 58.682 57.154 1.528 RESID 284 (C): CB 33.336 33.336 29.483 3.853 RESID 284 (C): H 8.070 8.070 7.554 0.516 RESID 285 (D): N 120.561 120.561 119.673 0.888 RESID 285 (D): HA 4.755 4.755 4.536 0.219 RESID 285 (D): C 178.127 178.127 174.894 3.233 RESID 285 (D): CA 57.283 57.283 55.686 1.597 RESID 285 (D): CB 45.137 45.137 40.380 4.757 RESID 285 (D): H 8.112 8.112 8.299 -0.187 RESID 286 (R): N 119.824 119.824 118.742 1.082 RESID 286 (R): HA 4.041 4.041 4.579 -0.538 RESID 286 (R): C 177.351 177.351 176.767 0.584 RESID 286 (R): CA 58.666 58.666 54.725 3.941 RESID 286 (R): CB 31.591 31.591 31.208 0.383 RESID 286 (R): H 8.916 8.916 7.561 1.355 RESID 287 (G): N 106.136 106.136 110.172 -4.036 RESID 287 (G): C 181.046 181.046 172.776 8.270 RESID 287 (G): CA 44.108 44.108 44.589 -0.481 RESID 287 (G): H 9.056 9.056 8.334 0.722 RESID 288 (F): N 119.000 119.000 121.990 -2.990 RESID 288 (F): HA 5.474 5.474 4.711 0.763 RESID 288 (F): C 177.169 177.169 174.923 2.246 RESID 288 (F): CA 56.048 56.048 56.901 -0.853 RESID 288 (F): CB 44.719 44.719 43.396 1.323 RESID 288 (F): H 8.705 8.705 8.771 -0.066 RESID 289 (H): N 122.062 122.062 123.352 -1.290 RESID 289 (H): HA 4.661 4.661 4.484 0.177 RESID 289 (H): C 175.027 175.027 176.658 -1.631 RESID 289 (H): CA 58.441 58.441 57.850 0.591 RESID 289 (H): CB 30.009 30.009 30.513 -0.504 RESID 289 (H): H 8.755 8.755 8.571 0.184 RESID 290 (M): N 124.713 124.713 121.496 3.217 RESID 290 (M): HA 3.849 3.849 3.895 -0.046 RESID 290 (M): C 174.913 174.913 177.563 -2.650 RESID 290 (M): CA 61.039 61.039 60.429 0.610 RESID 290 (M): CB 32.635 32.635 32.971 -0.337 RESID 290 (M): H 8.946 8.946 8.955 -0.009 RESID 291 (E): N 115.775 115.775 114.922 0.853 RESID 291 (E): HA 4.237 4.237 4.259 -0.022 RESID 291 (E): C 176.818 176.818 177.354 -0.536 RESID 291 (E): CA 58.340 58.340 58.382 -0.042 RESID 291 (E): CB 28.537 28.537 28.851 -0.314 RESID 291 (E): H 9.868 9.868 8.778 1.090 RESID 292 (C): N 118.568 118.568 118.565 0.003 RESID 292 (C): HA 4.378 4.378 4.528 -0.150 RESID 292 (C): C 177.626 177.626 175.547 2.079 RESID 292 (C): CA 60.264 60.264 59.598 0.666 RESID 292 (C): CB 30.836 30.836 26.175 4.661 RESID 292 (C): H 7.795 7.795 7.738 0.057 RESID 293 (C): N 119.120 119.120 120.829 -1.709 RESID 293 (C): HA 4.213 4.213 4.490 -0.277 RESID 293 (C): C 181.398 181.398 173.429 7.969 RESID 293 (C): CA 61.151 61.151 60.502 0.649 RESID 293 (C): CB 29.148 29.148 28.577 0.571 RESID 293 (C): H 6.903 6.903 7.865 -0.962 RESID 294 (D): N 119.087 119.087 128.690 -9.603 RESID 294 (D): HA 4.904 4.904 5.085 -0.181 RESID 294 (D): CA 50.151 50.151 51.880 -1.729 RESID 294 (D): CB 43.224 43.224 43.866 -0.642 RESID 294 (D): H 7.886 7.886 8.203 -0.317 RESID 295 (P): HA 5.148 5.148 4.630 0.518 RESID 295 (P): CA 62.306 62.306 61.938 0.367 RESID 295 (P): CB 32.939 32.939 31.125 1.814 RESID 296 (P): HA 4.203 4.203 4.448 -0.245 RESID 296 (P): C 176.442 176.442 176.699 -0.257 RESID 296 (P): CA 63.385 63.385 63.660 -0.276 RESID 296 (P): CB 32.020 32.020 32.158 -0.138 RESID 297 (L): N 122.426 122.426 125.166 -2.740 RESID 297 (L): HA 4.633 4.633 4.386 0.247 RESID 297 (L): C 176.489 176.489 178.045 -1.556 RESID 297 (L): CA 53.747 53.747 55.262 -1.515 RESID 297 (L): CB 44.388 44.388 42.520 1.868 RESID 297 (L): H 7.748 7.748 8.101 -0.353 RESID 298 (T): HA 4.311 4.311 4.276 0.035 RESID 298 (T): C 179.279 179.279 173.962 5.317 RESID 298 (T): CA 61.422 61.422 63.211 -1.789 RESID 298 (T): CB 69.485 69.485 69.480 0.005 RESID 299 (R): N 119.963 119.963 118.964 0.999 RESID 299 (R): HA 4.409 4.409 4.472 -0.063 RESID 299 (R): C 178.617 178.617 174.474 4.143 RESID 299 (R): CA 54.247 54.247 54.830 -0.583 RESID 299 (R): CB 32.795 32.795 31.626 1.169 RESID 299 (R): H 7.386 7.386 7.604 -0.218 RESID 300 (M): N 123.915 123.915 121.205 2.710 RESID 300 (M): HA 4.425 4.425 4.571 -0.146 RESID 300 (M): C 178.876 178.876 175.382 3.494 RESID 300 (M): CA 53.493 53.493 54.411 -0.918 RESID 300 (M): CB 31.377 31.377 32.701 -1.324 RESID 300 (M): H 8.747 8.747 8.518 0.229 RESID 301 (P): HA 4.413 4.413 4.523 -0.110 RESID 301 (P): C 177.053 177.053 176.292 0.761 RESID 301 (P): CA 62.852 62.852 62.459 0.393 RESID 301 (P): CB 32.085 32.085 32.227 -0.142 RESID 302 (K): N 121.496 121.496 125.346 -3.850 RESID 302 (K): HA 4.403 4.403 4.234 0.169 RESID 302 (K): C 176.428 176.428 176.925 -0.497 RESID 302 (K): CA 55.624 55.624 56.405 -0.781 RESID 302 (K): CB 32.934 32.934 31.816 1.119 RESID 302 (K): H 8.439 8.439 8.472 -0.033 RESID 303 (G): N 110.749 110.749 112.473 -1.724 RESID 303 (G): C 180.490 180.490 173.340 7.150 RESID 303 (G): CA 44.422 44.422 44.768 -0.346 RESID 303 (G): H 8.246 8.246 8.067 0.179 RESID 304 (M): N 120.938 120.938 121.434 -0.496 RESID 304 (M): HA 4.424 4.424 4.739 -0.315 RESID 304 (M): C 177.863 177.863 175.573 2.290 RESID 304 (M): CA 56.367 56.367 55.277 1.090 RESID 304 (M): CB 33.525 33.525 34.170 -0.645 RESID 304 (M): H 8.264 8.264 8.234 0.030 RESID 305 (W): N 128.836 128.836 126.514 2.322 RESID 305 (W): HA 4.562 4.562 4.970 -0.408 RESID 305 (W): C 180.941 180.941 173.816 7.125 RESID 305 (W): CA 59.611 59.611 56.486 3.125 RESID 305 (W): CB 30.463 30.463 32.015 -1.552 RESID 305 (W): H 9.555 9.555 8.917 0.638 RESID 306 (I): N 126.194 126.194 125.547 0.647 RESID 306 (I): HA 4.768 4.768 4.030 0.738 RESID 306 (I): C 178.370 178.370 174.514 3.856 RESID 306 (I): CA 57.668 57.668 57.634 0.034 RESID 306 (I): CB 39.435 39.435 39.755 -0.320 RESID 306 (I): H 6.871 6.871 7.331 -0.460 RESID 307 (C): N 132.227 132.227 124.146 8.081 RESID 307 (C): HA 3.361 3.361 3.561 -0.200 RESID 307 (C): C 178.670 178.670 176.060 2.610 RESID 307 (C): CA 57.976 57.976 57.270 0.707 RESID 307 (C): CB 34.859 34.859 28.834 6.024 RESID 307 (C): H 9.208 9.208 7.852 1.356 RESID 308 (Q): N 113.729 113.729 120.605 -6.876 RESID 308 (Q): HA 3.946 3.946 4.035 -0.089 RESID 308 (Q): C 177.272 177.272 177.447 -0.175 RESID 308 (Q): CA 56.675 56.675 58.448 -1.773 RESID 308 (Q): CB 27.957 27.957 28.271 -0.314 RESID 308 (Q): H 7.881 7.881 8.341 -0.460 RESID 309 (I): N 124.882 124.882 118.690 6.192 RESID 309 (I): HA 3.832 3.832 3.832 0.000 RESID 309 (I): C 175.190 175.190 177.536 -2.346 RESID 309 (I): CA 64.170 64.170 63.409 0.761 RESID 309 (I): CB 37.521 37.521 37.715 -0.194 RESID 309 (I): H 8.785 8.785 7.432 1.353 RESID 310 (C): N 124.112 124.112 116.396 7.716 RESID 310 (C): HA 3.759 3.759 4.454 -0.695 RESID 310 (C): CA 63.763 63.763 59.387 4.376 RESID 310 (C): CB 29.277 29.277 28.123 1.154 RESID 310 (C): H 8.145 8.145 7.381 0.764 RESID 311 (R): N 119.148 119.148 120.140 -0.992 RESID 311 (R): HA 4.368 4.368 4.751 -0.383 RESID 311 (R): CA 53.726 53.726 53.650 0.076 RESID 311 (R): CB 30.758 30.758 31.303 -0.545 RESID 311 (R): H 7.926 7.926 7.584 0.342 RESID 312 (P): HA 4.479 4.479 4.564 -0.085 RESID 312 (P): C 177.008 177.008 176.540 0.468 RESID 312 (P): CA 63.475 63.475 62.756 0.719 RESID 312 (P): CB 31.987 31.987 32.502 -0.514 N HA C CA CB H RESID 208 (I): 0.727 -0.008 5.246 -0.259 1.040 -0.322 RESID 209 (C): 4.029 -1.080 0.565 -0.389 2.611 0.386 RESID 210 (S): 2.878 -0.250 4.551 0.995 0.270 0.393 RESID 211 (F): 0.873 -0.225 0.382 1.063 0.156 1.051 RESID 212 (C): 2.202 -0.013 2.388 0.787 3.215 0.365 RESID 213 (L): 0.378 0.137 1.215 1.313 -1.028 0.159 RESID 214 (G): 5.095 ----- 5.734 -0.167 ----- 1.565 RESID 215 (T): -5.604 0.329 -0.910 0.198 2.267 -0.172 RESID 216 (K): 1.736 0.592 -1.428 -2.178 -0.215 0.512 RESID 217 (E): 0.486 -0.054 0.325 -0.280 0.171 0.271 RESID 218 (Q): -0.334 -0.575 6.975 0.249 0.683 -0.534 RESID 219 (N): 4.201 -0.325 -1.316 0.179 -3.686 0.787 RESID 220 (R): -1.345 -0.012 -0.643 0.362 -0.405 -0.725 RESID 221 (E): -0.245 -0.065 3.387 -0.253 1.068 -0.327 RESID 222 (K): -2.688 -0.287 3.591 -0.528 -2.059 0.116 RESID 223 (K): -1.236 0.255 5.708 -0.155 -0.498 -0.067 RESID 224 (P): ----- -0.533 ----- 0.407 -0.283 ----- RESID 225 (E): 0.678 -0.357 5.913 0.817 -1.187 -0.900 RESID 226 (E): 1.841 -0.116 3.413 -0.888 -0.364 -0.160 RESID 227 (L): -4.296 0.077 -0.989 0.299 -0.314 -0.156 RESID 228 (I): -2.911 0.246 3.216 -0.947 2.013 0.201 RESID 229 (S): -4.774 0.656 6.748 -0.932 1.530 0.142 RESID 230 (C): 2.358 -0.190 -0.475 0.523 2.216 0.665 RESID 231 (A): 4.449 -0.087 -0.531 0.662 1.170 0.334 RESID 232 (D): 2.667 0.099 -0.181 1.397 0.971 1.140 RESID 233 (C): 1.289 0.093 1.115 0.022 3.288 0.713 RESID 234 (G): 5.651 ----- 7.011 0.612 ----- -0.438 RESID 235 (N): 3.442 0.017 2.382 1.457 0.844 0.996 RESID 236 (S): -0.699 0.916 6.206 0.844 1.269 0.752 RESID 237 (G): -0.976 ----- 8.247 -0.165 ----- 1.321 RESID 238 (H): 2.143 0.187 4.074 0.919 1.190 1.002 RESID 239 (P): ----- -0.226 ----- 0.596 -0.449 ----- RESID 240 (S): -1.362 -0.124 -2.026 -1.218 ----- 1.062 RESID 241 (C): 5.804 -0.219 1.267 1.793 2.955 -1.007 RESID 242 (L): 2.755 -0.608 2.680 0.465 -1.017 -0.437 RESID 243 (K): -2.834 -0.289 1.134 -0.269 -1.039 0.188 RESID 244 (F): -0.170 0.372 0.832 -3.991 -2.205 -0.901 RESID 245 (S): 4.162 -0.088 5.680 -0.261 -1.322 0.124 RESID 246 (P): ----- 0.035 -2.542 0.364 -0.212 ----- RESID 247 (E): -1.489 -0.139 -4.144 0.672 -0.404 -0.032 RESID 248 (L): 4.167 -0.128 -4.275 0.301 0.098 -0.344 RESID 249 (T): 0.190 0.304 2.158 0.991 -0.890 -0.367 RESID 250 (V): -0.114 -0.588 -1.833 1.481 0.209 -0.137 RESID 251 (R): -1.107 -0.259 -4.120 0.930 -0.760 -0.898 RESID 252 (V): -1.586 -0.235 -3.004 0.217 -1.070 0.169 RESID 253 (K): -2.480 0.029 -0.576 -0.111 0.284 -0.251 RESID 254 (A): 0.519 0.068 0.297 -0.591 0.182 -0.877 RESID 255 (L): 1.198 -0.046 1.906 0.428 -1.076 -0.021 RESID 256 (R): ----- 0.215 3.390 -1.249 -1.552 ----- RESID 257 (W): 4.197 -0.339 4.296 2.432 -1.954 0.216 RESID 258 (Q): 0.241 0.931 6.305 -1.458 1.193 0.214 RESID 259 (C): 2.043 0.055 1.545 -0.311 2.473 0.850 RESID 260 (I): -2.241 0.045 1.578 -0.702 -0.014 0.036 RESID 261 (E): 3.657 -0.172 -1.391 1.172 0.285 0.144 RESID 262 (C): 4.363 -0.596 3.479 2.631 1.816 -0.107 RESID 263 (K): -3.859 -0.512 1.532 -0.702 -1.162 -0.813 RESID 264 (T): 3.572 -0.094 7.697 -0.676 -0.295 0.204 RESID 265 (C): 5.901 -0.825 -0.808 0.274 3.058 0.279 RESID 266 (S): 4.189 -0.306 5.113 2.743 1.424 0.995 RESID 267 (S): 0.339 0.311 2.343 -1.447 0.174 1.314 RESID 268 (C): 2.787 -0.384 ----- 0.691 2.185 0.095 RESID 269 (R): -0.964 -0.033 3.916 -0.376 0.334 -0.170 RESID 270 (D): 1.768 -0.131 1.600 0.767 -1.802 -0.257 RESID 271 (Q): 5.253 -0.333 0.561 2.081 -2.915 0.207 RESID 272 (G): 0.194 ----- 4.598 0.996 ----- 0.306 RESID 273 (K): -2.854 0.717 -1.542 -2.725 0.437 -0.903 RESID 274 (N): ----- -0.011 0.764 -2.037 0.408 ----- RESID 275 (A): 5.387 0.071 -3.836 -1.852 0.413 0.100 RESID 276 (D): 2.646 -0.104 0.259 -0.390 -0.818 0.411 RESID 277 (N): -0.714 -0.087 4.254 -0.048 -0.700 0.537 RESID 278 (M): 2.961 0.024 4.679 -0.539 0.856 0.417 RESID 279 (L): 4.884 -0.010 3.338 0.404 0.061 0.157 RESID 280 (F): -3.032 0.815 2.119 0.104 1.469 0.272 RESID 281 (C): -0.087 -0.035 -1.263 1.098 2.689 0.653 RESID 282 (D): 3.449 -0.084 1.993 1.525 1.993 0.525 RESID 283 (S): 3.526 -0.095 3.278 -1.030 -1.910 1.931 RESID 284 (C): 4.706 -0.179 5.649 1.528 3.853 0.516 RESID 285 (D): 0.888 0.219 3.233 1.597 4.757 -0.187 RESID 286 (R): 1.082 -0.538 0.584 3.941 0.383 1.355 RESID 287 (G): -4.036 ----- 8.270 -0.481 ----- 0.722 RESID 288 (F): -2.990 0.763 2.246 -0.853 1.323 -0.066 RESID 289 (H): -1.290 0.177 -1.631 0.591 -0.504 0.184 RESID 290 (M): 3.217 -0.046 -2.650 0.610 -0.337 -0.009 RESID 291 (E): 0.853 -0.022 -0.536 -0.042 -0.314 1.090 RESID 292 (C): 0.003 -0.150 2.079 0.666 4.661 0.057 RESID 293 (C): -1.709 -0.277 7.969 0.649 0.571 -0.962 RESID 294 (D): -9.603 -0.181 ----- -1.729 -0.642 -0.317 RESID 295 (P): ----- 0.518 ----- 0.367 1.814 ----- RESID 296 (P): ----- -0.245 -0.257 -0.276 -0.138 ----- RESID 297 (L): -2.740 0.247 -1.556 -1.515 1.868 -0.353 RESID 298 (T): ----- 0.035 5.317 -1.789 0.005 ----- RESID 299 (R): 0.999 -0.063 4.143 -0.583 1.169 -0.218 RESID 300 (M): 2.710 -0.146 3.494 -0.918 -1.324 0.229 RESID 301 (P): ----- -0.110 0.761 0.393 -0.142 ----- RESID 302 (K): -3.850 0.169 -0.497 -0.781 1.119 -0.033 RESID 303 (G): -1.724 ----- 7.150 -0.346 ----- 0.179 RESID 304 (M): -0.496 -0.315 2.290 1.090 -0.645 0.030 RESID 305 (W): 2.322 -0.408 7.125 3.125 -1.552 0.638 RESID 306 (I): 0.647 0.738 3.856 0.034 -0.320 -0.460 RESID 307 (C): 8.081 -0.200 2.610 0.707 6.024 1.356 RESID 308 (Q): -6.876 -0.089 -0.175 -1.773 -0.314 -0.460 RESID 309 (I): 6.192 0.000 -2.346 0.761 -0.194 1.353 RESID 310 (C): 7.716 -0.695 ----- 4.376 1.154 0.764 RESID 311 (R): -0.992 -0.383 ----- 0.076 -0.545 0.342 RESID 312 (P): ----- -0.085 0.468 0.719 -0.514 ----- DATA CS_STAT_INFO N RMS: 3.333 ppm Count: 95 Average Difference: -0.846 +/- 3.241 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 112 Average Difference: 0.045 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 3.647 ppm Count: 99 Average Difference: -1.971 +/- 3.084 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 106 Average Difference: -0.195 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.674 ppm Count: 99 Average Difference: -0.397 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 95 Average Difference: -0.197 +/- 0.621 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.467 -0.057 RESID 207 (P): C 178.375 178.375 175.960 2.415 RESID 207 (P): CA 63.767 63.767 62.977 0.790 RESID 207 (P): CB 30.886 30.886 30.318 0.568 RESID 208 (I): N 117.219 117.219 118.574 -1.355 RESID 208 (I): HA 4.536 4.536 4.891 -0.355 RESID 208 (I): C 179.146 179.146 174.994 4.152 RESID 208 (I): CA 58.339 58.339 58.166 0.173 RESID 208 (I): CB 42.331 42.331 41.471 0.860 RESID 208 (I): H 7.432 7.432 7.663 -0.231 RESID 209 (C): N 125.214 125.214 121.586 3.628 RESID 209 (C): HA 3.977 3.977 5.319 -1.341 RESID 209 (C): C 176.563 176.563 176.503 0.060 RESID 209 (C): CA 57.732 57.732 57.413 0.319 RESID 209 (C): CB 30.994 30.994 28.782 2.212 RESID 209 (C): H 8.649 8.649 8.505 0.144 RESID 210 (S): N 125.162 125.162 125.062 0.100 RESID 210 (S): HA 4.033 4.033 4.345 -0.312 RESID 210 (S): C 179.627 179.627 175.007 4.620 RESID 210 (S): CA 61.188 61.188 60.676 0.512 RESID 210 (S): CB 63.246 63.246 62.708 0.538 RESID 210 (S): H 9.038 9.038 8.558 0.480 RESID 211 (F): N 120.857 120.857 118.803 2.054 RESID 211 (F): HA 4.402 4.402 4.710 -0.308 RESID 211 (F): C 176.944 176.944 176.366 0.578 RESID 211 (F): CA 60.438 60.438 60.184 0.254 RESID 211 (F): CB 40.057 40.057 40.218 -0.161 RESID 211 (F): H 8.909 8.909 7.803 1.106 RESID 212 (C): N 116.889 116.889 114.146 2.743 RESID 212 (C): HA 4.950 4.950 4.833 0.117 RESID 212 (C): C 177.348 177.348 175.126 2.222 RESID 212 (C): CA 58.542 58.542 57.500 1.042 RESID 212 (C): CB 32.484 32.484 28.506 3.978 RESID 212 (C): H 8.193 8.193 7.785 0.408 RESID 213 (L): N 119.860 119.860 120.617 -0.757 RESID 213 (L): HA 4.291 4.291 4.151 0.140 RESID 213 (L): C 177.769 177.769 176.601 1.168 RESID 213 (L): CA 57.071 57.071 55.820 1.251 RESID 213 (L): CB 38.065 38.065 40.451 -2.386 RESID 213 (L): H 8.078 8.078 7.977 0.101 RESID 214 (G): N 110.164 110.164 104.947 5.217 RESID 214 (G): C 179.682 179.682 173.862 5.820 RESID 214 (G): CA 43.393 43.393 43.787 -0.394 RESID 214 (G): H 9.083 9.083 7.542 1.541 RESID 215 (T): N 107.402 107.402 113.313 -5.911 RESID 215 (T): HA 4.911 4.911 4.938 -0.027 RESID 215 (T): C 175.798 175.798 176.601 -0.803 RESID 215 (T): CA 60.287 60.287 60.383 -0.096 RESID 215 (T): CB 72.952 72.952 70.517 2.434 RESID 215 (T): H 7.886 7.886 8.069 -0.183 RESID 216 (K): N 120.544 120.544 119.794 0.750 RESID 216 (K): HA 4.940 4.940 4.234 0.706 RESID 216 (K): C 176.739 176.739 178.042 -1.303 RESID 216 (K): CA 57.260 57.260 59.188 -1.928 RESID 216 (K): CB 31.418 31.418 32.002 -0.584 RESID 216 (K): H 9.323 9.323 8.428 0.895 RESID 217 (E): N 117.960 117.960 114.616 3.344 RESID 217 (E): HA 4.178 4.178 4.368 -0.190 RESID 217 (E): C 177.263 177.263 175.656 1.607 RESID 217 (E): CA 57.289 57.289 55.683 1.606 RESID 217 (E): CB 30.212 30.212 29.377 0.835 RESID 217 (E): H 8.030 8.030 8.469 -0.439 RESID 218 (Q): N 117.536 117.536 118.524 -0.988 RESID 218 (Q): HA 3.930 3.930 4.444 -0.514 RESID 218 (Q): C 180.738 180.738 173.608 7.130 RESID 218 (Q): CA 55.303 55.303 55.484 -0.181 RESID 218 (Q): CB 32.489 32.489 32.162 0.327 RESID 218 (Q): H 7.298 7.298 7.801 -0.503 RESID 219 (N): N 124.282 124.282 119.018 5.264 RESID 219 (N): HA 4.116 4.116 4.423 -0.307 RESID 219 (N): C 175.692 175.692 176.771 -1.079 RESID 219 (N): CA 51.233 51.233 50.736 0.497 RESID 219 (N): CB 36.346 36.346 40.462 -4.116 RESID 219 (N): H 8.693 8.693 8.469 0.224 RESID 220 (R): N 119.114 119.114 120.115 -1.001 RESID 220 (R): HA 3.984 3.984 3.990 -0.006 RESID 220 (R): C 175.619 175.619 175.919 -0.300 RESID 220 (R): CA 59.703 59.703 59.384 0.319 RESID 220 (R): CB 29.998 29.998 30.503 -0.505 RESID 220 (R): H 8.074 8.074 8.800 -0.726 RESID 221 (E): N 116.768 116.768 116.821 -0.053 RESID 221 (E): HA 4.330 4.330 4.383 -0.053 RESID 221 (E): C 178.806 178.806 175.337 3.469 RESID 221 (E): CA 55.302 55.302 55.510 -0.208 RESID 221 (E): CB 29.462 29.462 28.522 0.940 RESID 221 (E): H 7.479 7.479 7.755 -0.276 RESID 222 (K): N 113.528 113.528 116.594 -3.066 RESID 222 (K): HA 3.504 3.504 3.816 -0.312 RESID 222 (K): C 178.780 178.780 175.206 3.574 RESID 222 (K): CA 56.933 56.933 57.429 -0.496 RESID 222 (K): CB 28.448 28.448 30.508 -2.060 RESID 222 (K): H 8.141 8.141 7.940 0.201 RESID 223 (K): N 118.859 118.859 120.213 -1.354 RESID 223 (K): HA 4.772 4.772 4.485 0.287 RESID 223 (K): C 180.241 180.241 174.770 5.471 RESID 223 (K): CA 53.025 53.025 53.299 -0.274 RESID 223 (K): CB 33.783 33.783 33.556 0.227 RESID 223 (K): H 7.704 7.704 7.920 -0.216 RESID 224 (P): HA 4.170 4.170 4.427 -0.257 RESID 224 (P): CA 63.143 63.143 63.484 -0.341 RESID 224 (P): CB 31.879 31.879 31.927 -0.049 RESID 225 (E): N 124.417 124.417 123.375 1.042 RESID 225 (E): HA 4.099 4.099 4.440 -0.341 RESID 225 (E): C 180.423 180.423 174.542 5.881 RESID 225 (E): CA 56.664 56.664 55.314 1.350 RESID 225 (E): CB 31.525 31.525 32.904 -1.379 RESID 225 (E): H 8.153 8.153 8.536 -0.383 RESID 226 (E): N 124.253 124.253 123.379 0.874 RESID 226 (E): HA 4.095 4.095 4.200 -0.105 RESID 226 (E): C 178.924 178.924 175.495 3.429 RESID 226 (E): CA 56.785 56.785 57.361 -0.577 RESID 226 (E): CB 30.105 30.105 29.919 0.186 RESID 226 (E): H 8.331 8.331 8.592 -0.261 RESID 227 (L): N 116.619 116.619 122.311 -5.692 RESID 227 (L): HA 4.407 4.407 4.304 0.103 RESID 227 (L): C 175.875 175.875 177.427 -1.552 RESID 227 (L): CA 53.774 53.774 53.990 -0.216 RESID 227 (L): CB 43.487 43.487 42.924 0.563 RESID 227 (L): H 8.134 8.134 8.113 0.021 RESID 228 (I): N 121.137 121.137 123.483 -2.346 RESID 228 (I): HA 4.328 4.328 4.107 0.221 RESID 228 (I): C 178.208 178.208 175.433 2.775 RESID 228 (I): CA 59.563 59.563 60.566 -1.003 RESID 228 (I): CB 38.786 38.786 36.660 2.126 RESID 228 (I): H 8.532 8.532 8.691 -0.159 RESID 229 (S): N 118.669 118.669 124.121 -5.452 RESID 229 (S): HA 5.441 5.441 4.828 0.613 RESID 229 (S): C 180.829 180.829 174.249 6.580 RESID 229 (S): CA 57.125 57.125 57.891 -0.765 RESID 229 (S): CB 65.532 65.532 63.819 1.714 RESID 229 (S): H 8.551 8.551 8.362 0.189 RESID 230 (C): N 127.734 127.734 125.329 2.405 RESID 230 (C): HA 4.395 4.395 4.615 -0.220 RESID 230 (C): C 175.619 175.619 176.957 -1.338 RESID 230 (C): CA 59.416 59.416 59.358 0.057 RESID 230 (C): CB 30.642 30.642 28.133 2.509 RESID 230 (C): H 9.173 9.173 8.399 0.774 RESID 231 (A): N 134.201 134.201 131.284 2.917 RESID 231 (A): HA 4.107 4.107 4.234 -0.127 RESID 231 (A): C 176.556 176.556 177.241 -0.685 RESID 231 (A): CA 54.665 54.665 54.093 0.572 RESID 231 (A): CB 19.545 19.545 18.646 0.899 RESID 231 (A): H 9.264 9.264 9.114 0.150 RESID 232 (D): N 118.648 118.648 116.696 1.952 RESID 232 (D): HA 4.833 4.833 4.682 0.151 RESID 232 (D): C 176.623 176.623 176.612 0.011 RESID 232 (D): CA 56.777 56.777 55.105 1.672 RESID 232 (D): CB 43.468 43.468 42.969 0.499 RESID 232 (D): H 8.878 8.878 8.029 0.849 RESID 233 (C): N 119.116 119.116 117.275 1.841 RESID 233 (C): HA 4.907 4.907 4.800 0.107 RESID 233 (C): C 176.778 176.778 176.116 0.662 RESID 233 (C): CA 59.007 59.007 59.460 -0.453 RESID 233 (C): CB 32.707 32.707 30.108 2.599 RESID 233 (C): H 8.462 8.462 7.739 0.723 RESID 234 (G): N 111.890 111.890 108.223 3.667 RESID 234 (G): C 180.408 180.408 173.216 7.192 RESID 234 (G): CA 46.126 46.126 45.644 0.482 RESID 234 (G): H 7.611 7.611 8.223 -0.612 RESID 235 (N): N 122.613 122.613 119.691 2.922 RESID 235 (N): HA 4.658 4.658 4.671 -0.014 RESID 235 (N): C 177.177 177.177 175.003 2.174 RESID 235 (N): CA 54.845 54.845 53.459 1.387 RESID 235 (N): CB 39.021 39.021 38.042 0.979 RESID 235 (N): H 9.045 9.045 8.152 0.893 RESID 236 (S): N 118.377 118.377 118.638 -0.261 RESID 236 (S): HA 6.012 6.012 4.951 1.061 RESID 236 (S): C 180.053 180.053 174.049 6.004 RESID 236 (S): CA 57.368 57.368 57.127 0.241 RESID 236 (S): CB 66.815 66.815 65.694 1.122 RESID 236 (S): H 8.878 8.878 8.184 0.694 RESID 237 (G): N 106.459 106.459 107.816 -1.357 RESID 237 (G): C 180.702 180.702 172.408 8.294 RESID 237 (G): CA 44.835 44.835 44.763 0.072 RESID 237 (G): H 8.899 8.899 7.966 0.933 RESID 238 (H): N 124.158 124.158 120.461 3.697 RESID 238 (H): HA 4.979 4.979 4.771 0.208 RESID 238 (H): C 178.842 178.842 174.575 4.267 RESID 238 (H): CA 56.387 56.387 55.388 0.999 RESID 238 (H): CB 30.567 30.567 29.371 1.196 RESID 238 (H): H 8.758 8.758 7.756 1.002 RESID 239 (P): HA 3.645 3.645 3.935 -0.290 RESID 239 (P): CA 66.598 66.598 65.966 0.632 RESID 239 (P): CB 31.311 31.311 31.795 -0.484 RESID 240 (S): N 112.141 112.141 113.432 -1.291 RESID 240 (S): HA 4.080 4.080 4.238 -0.158 RESID 240 (S): C 174.410 174.410 176.383 -1.973 RESID 240 (S): CA 61.053 61.053 61.926 -0.873 RESID 240 (S): H 9.455 9.455 8.580 0.875 RESID 241 (C): N 125.662 125.662 119.161 6.501 RESID 241 (C): HA 3.916 3.916 4.175 -0.259 RESID 241 (C): C 177.170 177.170 176.060 1.110 RESID 241 (C): CA 63.436 63.436 60.993 2.442 RESID 241 (C): CB 29.452 29.452 26.431 3.021 RESID 241 (C): H 7.098 7.098 8.212 -1.114 RESID 242 (L): N 119.600 119.600 117.373 2.227 RESID 242 (L): HA 3.254 3.254 3.782 -0.528 RESID 242 (L): C 178.690 178.690 176.040 2.650 RESID 242 (L): CA 55.586 55.586 54.835 0.751 RESID 242 (L): CB 41.140 41.140 41.826 -0.686 RESID 242 (L): H 7.540 7.540 7.736 -0.196 RESID 243 (K): N 111.997 111.997 114.360 -2.363 RESID 243 (K): HA 3.681 3.681 3.982 -0.301 RESID 243 (K): C 177.204 177.204 175.638 1.566 RESID 243 (K): CA 56.885 56.885 57.105 -0.220 RESID 243 (K): CB 28.150 28.150 29.090 -0.940 RESID 243 (K): H 7.341 7.341 7.333 0.008 RESID 244 (F): N 118.379 118.379 118.952 -0.573 RESID 244 (F): HA 4.912 4.912 4.620 0.292 RESID 244 (F): C 176.599 176.599 175.911 0.688 RESID 244 (F): CA 53.419 53.419 55.657 -2.238 RESID 244 (F): CB 38.367 38.367 40.334 -1.967 RESID 244 (F): H 7.799 7.799 8.568 -0.769 RESID 245 (S): N 120.314 120.314 117.847 2.467 RESID 245 (S): HA 4.694 4.694 4.795 -0.101 RESID 245 (S): C 179.449 179.449 173.925 5.524 RESID 245 (S): CA 56.382 56.382 56.229 0.153 RESID 245 (S): CB 62.474 62.474 63.913 -1.438 RESID 245 (S): H 8.507 8.507 8.457 0.050 RESID 246 (P): HA 4.237 4.237 4.147 0.090 RESID 246 (P): C 175.720 175.720 178.089 -2.369 RESID 246 (P): CA 66.068 66.068 65.680 0.388 RESID 246 (P): CB 31.676 31.676 31.719 -0.043 RESID 247 (E): N 116.661 116.661 116.831 -0.170 RESID 247 (E): HA 3.947 3.947 4.026 -0.079 RESID 247 (E): C 174.525 174.525 178.553 -4.028 RESID 247 (E): CA 60.126 60.126 59.557 0.569 RESID 247 (E): CB 28.702 28.702 28.545 0.157 RESID 247 (E): H 8.670 8.670 8.725 -0.055 RESID 248 (L): N 123.718 123.718 121.934 1.784 RESID 248 (L): HA 4.034 4.034 4.328 -0.294 RESID 248 (L): C 175.452 175.452 178.877 -3.425 RESID 248 (L): CA 57.924 57.924 57.458 0.466 RESID 248 (L): CB 41.611 41.611 41.414 0.196 RESID 248 (L): H 7.775 7.775 7.890 -0.115 RESID 249 (T): N 115.509 115.509 116.574 -1.065 RESID 249 (T): HA 4.284 4.284 4.014 0.270 RESID 249 (T): C 178.469 178.469 176.895 1.574 RESID 249 (T): CA 68.032 68.032 67.832 0.200 RESID 249 (T): CB 67.965 67.965 68.614 -0.649 RESID 249 (T): H 8.117 8.117 8.670 -0.553 RESID 250 (V): N 117.059 117.059 121.051 -3.992 RESID 250 (V): HA 3.495 3.495 3.675 -0.180 RESID 250 (V): C 175.032 175.032 177.721 -2.689 RESID 250 (V): CA 66.232 66.232 65.864 0.368 RESID 250 (V): CB 31.938 31.938 31.567 0.371 RESID 250 (V): H 7.192 7.192 7.599 -0.407 RESID 251 (R): N 119.052 119.052 119.871 -0.819 RESID 251 (R): HA 4.032 4.032 4.124 -0.092 RESID 251 (R): C 173.623 173.623 179.260 -5.637 RESID 251 (R): CA 59.080 59.080 58.478 0.602 RESID 251 (R): CB 29.660 29.660 29.902 -0.242 RESID 251 (R): H 7.274 7.274 7.846 -0.572 RESID 252 (V): N 115.485 115.485 119.799 -4.314 RESID 252 (V): HA 3.788 3.788 3.783 0.005 RESID 252 (V): C 175.012 175.012 177.924 -2.912 RESID 252 (V): CA 65.351 65.351 65.990 -0.640 RESID 252 (V): CB 31.125 31.125 31.576 -0.451 RESID 252 (V): H 8.594 8.594 8.615 -0.021 RESID 253 (K): N 118.099 118.099 119.620 -1.521 RESID 253 (K): HA 4.053 4.053 4.067 -0.014 RESID 253 (K): C 176.505 176.505 176.961 -0.456 RESID 253 (K): CA 58.822 58.822 58.687 0.135 RESID 253 (K): CB 32.331 32.331 32.227 0.104 RESID 253 (K): H 7.561 7.561 7.918 -0.357 RESID 254 (A): N 119.885 119.885 119.887 -0.002 RESID 254 (A): HA 4.564 4.564 4.506 0.058 RESID 254 (A): C 177.019 177.019 176.704 0.315 RESID 254 (A): CA 51.498 51.498 52.120 -0.622 RESID 254 (A): CB 19.538 19.538 19.847 -0.309 RESID 254 (A): H 7.312 7.312 7.436 -0.124 RESID 255 (L): N 119.729 119.729 118.484 1.245 RESID 255 (L): HA 4.700 4.700 4.777 -0.077 RESID 255 (L): C 177.988 177.988 175.931 2.057 RESID 255 (L): CA 53.270 53.270 52.903 0.367 RESID 255 (L): CB 44.412 44.412 45.188 -0.776 RESID 255 (L): H 7.573 7.573 7.641 -0.068 RESID 256 (R): HA 4.452 4.452 4.248 0.204 RESID 256 (R): C 178.852 178.852 175.507 3.345 RESID 256 (R): CA 55.286 55.286 56.319 -1.033 RESID 256 (R): CB 28.297 28.297 28.894 -0.597 RESID 257 (W): N 131.839 131.839 127.658 4.181 RESID 257 (W): HA 4.428 4.428 4.697 -0.269 RESID 257 (W): C 179.085 179.085 175.013 4.072 RESID 257 (W): CA 59.359 59.359 57.189 2.170 RESID 257 (W): CB 29.381 29.381 31.404 -2.023 RESID 257 (W): H 8.516 8.516 8.192 0.324 RESID 258 (Q): N 124.273 124.273 124.600 -0.327 RESID 258 (Q): HA 5.153 5.153 4.229 0.924 RESID 258 (Q): C 180.123 180.123 173.989 6.134 RESID 258 (Q): CA 52.232 52.232 53.655 -1.423 RESID 258 (Q): CB 33.268 33.268 31.480 1.788 RESID 258 (Q): H 7.617 7.617 7.411 0.206 RESID 259 (C): N 121.865 121.865 118.416 3.449 RESID 259 (C): HA 3.856 3.856 3.824 0.032 RESID 259 (C): C 177.759 177.759 176.450 1.309 RESID 259 (C): CA 57.285 57.285 57.305 -0.020 RESID 259 (C): CB 30.907 30.907 28.151 2.756 RESID 259 (C): H 8.867 8.867 8.062 0.805 RESID 260 (I): N 116.777 116.777 119.301 -2.524 RESID 260 (I): HA 3.658 3.658 3.636 0.022 RESID 260 (I): C 177.086 177.086 175.744 1.342 RESID 260 (I): CA 63.631 63.631 64.325 -0.694 RESID 260 (I): CB 38.314 38.314 38.350 -0.036 RESID 260 (I): H 8.394 8.394 8.369 0.025 RESID 261 (E): N 120.777 120.777 117.082 3.695 RESID 261 (E): HA 4.091 4.091 4.249 -0.158 RESID 261 (E): C 175.124 175.124 176.542 -1.418 RESID 261 (E): CA 58.624 58.624 57.308 1.316 RESID 261 (E): CB 29.914 29.914 29.940 -0.026 RESID 261 (E): H 8.004 8.004 7.872 0.132 RESID 262 (C): N 121.331 121.331 117.166 4.165 RESID 262 (C): HA 3.894 3.894 4.481 -0.587 RESID 262 (C): C 178.151 178.151 174.386 3.765 RESID 262 (C): CA 61.122 61.122 58.873 2.248 RESID 262 (C): CB 31.166 31.166 29.488 1.678 RESID 262 (C): H 7.709 7.709 7.874 -0.165 RESID 263 (K): N 118.419 118.419 122.566 -4.147 RESID 263 (K): HA 3.388 3.388 3.925 -0.537 RESID 263 (K): C 177.499 177.499 175.887 1.612 RESID 263 (K): CA 57.211 57.211 57.864 -0.653 RESID 263 (K): CB 31.819 31.819 32.969 -1.150 RESID 263 (K): H 7.389 7.389 8.061 -0.672 RESID 264 (T): N 117.564 117.564 113.633 3.931 RESID 264 (T): HA 4.389 4.389 4.504 -0.115 RESID 264 (T): C 180.560 180.560 172.837 7.723 RESID 264 (T): CA 58.624 58.624 59.104 -0.480 RESID 264 (T): CB 71.649 71.649 71.822 -0.173 RESID 264 (T): H 7.894 7.894 7.759 0.135 RESID 265 (C): N 125.216 125.216 119.366 5.850 RESID 265 (C): HA 3.909 3.909 4.769 -0.860 RESID 265 (C): C 175.325 175.325 176.103 -0.778 RESID 265 (C): CA 58.449 58.449 58.399 0.050 RESID 265 (C): CB 30.989 30.989 28.203 2.786 RESID 265 (C): H 8.658 8.658 8.797 -0.139 RESID 266 (S): N 125.110 125.110 120.971 4.139 RESID 266 (S): HA 4.088 4.088 4.399 -0.311 RESID 266 (S): C 179.926 179.926 174.965 4.961 RESID 266 (S): CA 62.317 62.317 59.715 2.602 RESID 266 (S): CB 64.532 64.532 62.962 1.570 RESID 266 (S): H 8.606 8.606 7.656 0.950 RESID 267 (S): N 117.213 117.213 117.173 0.040 RESID 267 (S): HA 4.789 4.789 4.421 0.368 RESID 267 (S): C 178.673 178.673 175.940 2.733 RESID 267 (S): CA 59.413 59.413 61.102 -1.689 RESID 267 (S): CB 64.262 64.262 63.820 0.442 RESID 267 (S): H 8.711 8.711 7.496 1.215 RESID 268 (C): N 119.141 119.141 115.728 3.413 RESID 268 (C): HA 4.379 4.379 4.764 -0.385 RESID 268 (C): CA 59.273 59.273 58.506 0.767 RESID 268 (C): CB 30.931 30.931 29.241 1.690 RESID 268 (C): H 8.218 8.218 8.123 0.095 RESID 269 (R): N 120.652 120.652 121.360 -0.708 RESID 269 (R): HA 4.103 4.103 4.057 0.046 RESID 269 (R): C 178.452 178.452 174.228 4.224 RESID 269 (R): CA 56.760 56.760 57.135 -0.374 RESID 269 (R): CB 27.905 27.905 27.779 0.127 RESID 269 (R): H 7.933 7.933 8.036 -0.103 RESID 270 (D): N 120.976 120.976 119.543 1.433 RESID 270 (D): HA 4.778 4.778 4.844 -0.066 RESID 270 (D): C 176.416 176.416 175.066 1.350 RESID 270 (D): CA 54.013 54.013 53.561 0.452 RESID 270 (D): CB 42.466 42.466 44.452 -1.986 RESID 270 (D): H 8.327 8.327 8.483 -0.156 RESID 271 (Q): N 123.917 123.917 123.398 0.519 RESID 271 (Q): HA 4.241 4.241 4.654 -0.413 RESID 271 (Q): C 176.734 176.734 175.930 0.804 RESID 271 (Q): CA 56.684 56.684 55.723 0.961 RESID 271 (Q): CB 29.126 29.126 30.331 -1.205 RESID 271 (Q): H 8.799 8.799 8.403 0.396 RESID 272 (G): N 108.773 108.773 107.496 1.277 RESID 272 (G): C 179.239 179.239 174.806 4.433 RESID 272 (G): CA 45.611 45.611 44.432 1.179 RESID 272 (G): H 8.668 8.668 8.175 0.493 RESID 273 (K): N 120.537 120.537 121.470 -0.933 RESID 273 (K): HA 4.752 4.752 4.098 0.654 RESID 273 (K): C 177.129 177.129 178.365 -1.236 RESID 273 (K): CA 55.910 55.910 58.821 -2.911 RESID 273 (K): CB 32.762 32.762 32.456 0.306 RESID 273 (K): H 7.737 7.737 8.483 -0.746 RESID 274 (N): HA 4.554 4.554 4.573 -0.019 RESID 274 (N): C 178.244 178.244 176.282 1.962 RESID 274 (N): CA 53.598 53.598 55.111 -1.514 RESID 274 (N): CB 38.361 38.361 38.090 0.271 RESID 275 (A): N 125.026 125.026 119.038 5.988 RESID 275 (A): HA 4.346 4.346 4.609 -0.263 RESID 275 (A): C 175.867 175.867 177.796 -1.929 RESID 275 (A): CA 52.631 52.631 52.240 0.391 RESID 275 (A): CB 18.932 18.932 18.643 0.288 RESID 275 (A): H 8.436 8.436 7.356 1.080 RESID 276 (D): N 119.041 119.041 119.879 -0.838 RESID 276 (D): HA 4.486 4.486 4.650 -0.164 RESID 276 (D): C 177.148 177.148 176.975 0.173 RESID 276 (D): CA 55.237 55.237 55.655 -0.418 RESID 276 (D): CB 40.461 40.461 41.393 -0.932 RESID 276 (D): H 8.329 8.329 7.713 0.616 RESID 277 (N): N 116.150 116.150 117.633 -1.483 RESID 277 (N): HA 4.708 4.708 4.803 -0.095 RESID 277 (N): C 179.306 179.306 174.277 5.029 RESID 277 (N): CA 52.664 52.664 52.172 0.492 RESID 277 (N): CB 38.477 38.477 38.989 -0.512 RESID 277 (N): H 8.300 8.300 7.929 0.371 RESID 278 (M): N 119.303 119.303 116.460 2.843 RESID 278 (M): HA 4.386 4.386 4.262 0.124 RESID 278 (M): C 179.724 179.724 175.800 3.924 RESID 278 (M): CA 55.470 55.470 55.895 -0.425 RESID 278 (M): CB 34.682 34.682 32.848 1.834 RESID 278 (M): H 7.618 7.618 7.212 0.406 RESID 279 (L): N 125.212 125.212 123.643 1.569 RESID 279 (L): HA 4.102 4.102 3.846 0.256 RESID 279 (L): C 178.970 178.970 176.640 2.330 RESID 279 (L): CA 53.491 53.491 54.413 -0.921 RESID 279 (L): CB 43.629 43.629 41.526 2.103 RESID 279 (L): H 8.360 8.360 8.082 0.278 RESID 280 (F): N 117.908 117.908 121.096 -3.188 RESID 280 (F): HA 5.669 5.669 4.738 0.931 RESID 280 (F): C 177.956 177.956 176.002 1.954 RESID 280 (F): CA 55.228 55.228 55.075 0.153 RESID 280 (F): CB 40.577 40.577 39.233 1.345 RESID 280 (F): H 8.196 8.196 7.691 0.505 RESID 281 (C): N 125.155 125.155 125.281 -0.126 RESID 281 (C): HA 4.776 4.776 4.856 -0.080 RESID 281 (C): C 174.789 174.789 175.948 -1.159 RESID 281 (C): CA 59.909 59.909 59.018 0.891 RESID 281 (C): CB 31.958 31.958 29.429 2.529 RESID 281 (C): H 9.346 9.346 8.690 0.656 RESID 282 (D): N 131.735 131.735 127.572 4.163 RESID 282 (D): HA 4.620 4.620 4.599 0.021 RESID 282 (D): C 178.276 178.276 176.437 1.839 RESID 282 (D): CA 57.913 57.913 56.305 1.608 RESID 282 (D): CB 42.929 42.929 41.215 1.714 RESID 282 (D): H 9.475 9.475 9.010 0.465 RESID 283 (S): N 116.429 116.429 113.338 3.091 RESID 283 (S): HA 4.612 4.612 4.657 -0.045 RESID 283 (S): C 178.316 178.316 174.754 3.562 RESID 283 (S): CA 59.403 59.403 60.427 -1.024 RESID 283 (S): CB 63.466 63.466 64.797 -1.331 RESID 283 (S): H 9.715 9.715 7.731 1.984 RESID 284 (C): N 118.698 118.698 113.510 5.188 RESID 284 (C): HA 4.647 4.647 4.799 -0.152 RESID 284 (C): C 179.797 179.797 174.010 5.787 RESID 284 (C): CA 58.682 58.682 57.489 1.193 RESID 284 (C): CB 33.336 33.336 29.864 3.472 RESID 284 (C): H 8.070 8.070 7.527 0.543 RESID 285 (D): N 120.561 120.561 119.902 0.659 RESID 285 (D): HA 4.755 4.755 4.476 0.279 RESID 285 (D): C 178.127 178.127 175.265 2.862 RESID 285 (D): CA 57.283 57.283 56.091 1.192 RESID 285 (D): CB 45.137 45.137 39.778 5.359 RESID 285 (D): H 8.112 8.112 8.411 -0.299 RESID 286 (R): N 119.824 119.824 119.948 -0.124 RESID 286 (R): HA 4.041 4.041 4.378 -0.337 RESID 286 (R): C 177.351 177.351 176.495 0.856 RESID 286 (R): CA 58.666 58.666 56.493 2.172 RESID 286 (R): CB 31.591 31.591 31.199 0.392 RESID 286 (R): H 8.916 8.916 7.469 1.447 RESID 287 (G): N 106.136 106.136 110.767 -4.631 RESID 287 (G): C 181.046 181.046 172.929 8.117 RESID 287 (G): CA 44.108 44.108 44.740 -0.632 RESID 287 (G): H 9.056 9.056 8.328 0.728 RESID 288 (F): N 119.000 119.000 122.835 -3.835 RESID 288 (F): HA 5.474 5.474 4.715 0.759 RESID 288 (F): C 177.169 177.169 174.768 2.401 RESID 288 (F): CA 56.048 56.048 56.844 -0.796 RESID 288 (F): CB 44.719 44.719 42.998 1.721 RESID 288 (F): H 8.705 8.705 8.822 -0.117 RESID 289 (H): N 122.062 122.062 123.492 -1.430 RESID 289 (H): HA 4.661 4.661 4.420 0.241 RESID 289 (H): C 175.027 175.027 176.981 -1.954 RESID 289 (H): CA 58.441 58.441 58.119 0.322 RESID 289 (H): CB 30.009 30.009 30.594 -0.585 RESID 289 (H): H 8.755 8.755 8.375 0.380 RESID 290 (M): N 124.713 124.713 121.446 3.267 RESID 290 (M): HA 3.849 3.849 3.939 -0.090 RESID 290 (M): C 174.913 174.913 177.866 -2.953 RESID 290 (M): CA 61.039 61.039 60.198 0.841 RESID 290 (M): CB 32.635 32.635 32.656 -0.021 RESID 290 (M): H 8.946 8.946 8.776 0.170 RESID 291 (E): N 115.775 115.775 114.137 1.638 RESID 291 (E): HA 4.237 4.237 4.290 -0.053 RESID 291 (E): C 176.818 176.818 176.771 0.047 RESID 291 (E): CA 58.340 58.340 57.498 0.842 RESID 291 (E): CB 28.537 28.537 28.829 -0.292 RESID 291 (E): H 9.868 9.868 8.591 1.277 RESID 292 (C): N 118.568 118.568 117.557 1.011 RESID 292 (C): HA 4.378 4.378 4.522 -0.144 RESID 292 (C): C 177.626 177.626 176.042 1.584 RESID 292 (C): CA 60.264 60.264 58.885 1.379 RESID 292 (C): CB 30.836 30.836 26.948 3.888 RESID 292 (C): H 7.795 7.795 7.955 -0.160 RESID 293 (C): N 119.120 119.120 120.687 -1.567 RESID 293 (C): HA 4.213 4.213 4.459 -0.246 RESID 293 (C): C 181.398 181.398 172.856 8.542 RESID 293 (C): CA 61.151 61.151 61.241 -0.090 RESID 293 (C): CB 29.148 29.148 29.431 -0.283 RESID 293 (C): H 6.903 6.903 7.795 -0.892 RESID 294 (D): N 119.087 119.087 128.444 -9.357 RESID 294 (D): HA 4.904 4.904 5.090 -0.186 RESID 294 (D): CA 50.151 50.151 52.434 -2.283 RESID 294 (D): CB 43.224 43.224 44.094 -0.871 RESID 294 (D): H 7.886 7.886 8.523 -0.637 RESID 295 (P): HA 5.148 5.148 4.566 0.582 RESID 295 (P): CA 62.306 62.306 61.735 0.571 RESID 295 (P): CB 32.939 32.939 31.446 1.493 RESID 296 (P): HA 4.203 4.203 4.376 -0.173 RESID 296 (P): C 176.442 176.442 176.792 -0.350 RESID 296 (P): CA 63.385 63.385 63.359 0.026 RESID 296 (P): CB 32.020 32.020 32.136 -0.116 RESID 297 (L): N 122.426 122.426 123.799 -1.373 RESID 297 (L): HA 4.633 4.633 4.532 0.101 RESID 297 (L): C 176.489 176.489 177.932 -1.443 RESID 297 (L): CA 53.747 53.747 54.737 -0.990 RESID 297 (L): CB 44.388 44.388 42.647 1.741 RESID 297 (L): H 7.748 7.748 7.794 -0.046 RESID 298 (T): HA 4.311 4.311 4.420 -0.109 RESID 298 (T): C 179.279 179.279 175.091 4.188 RESID 298 (T): CA 61.422 61.422 62.090 -0.667 RESID 298 (T): CB 69.485 69.485 69.684 -0.199 RESID 299 (R): N 119.963 119.963 119.789 0.174 RESID 299 (R): HA 4.409 4.409 4.592 -0.183 RESID 299 (R): C 178.617 178.617 174.386 4.231 RESID 299 (R): CA 54.247 54.247 54.432 -0.185 RESID 299 (R): CB 32.795 32.795 30.704 2.091 RESID 299 (R): H 7.386 7.386 7.561 -0.175 RESID 300 (M): N 123.915 123.915 121.612 2.303 RESID 300 (M): HA 4.425 4.425 4.462 -0.037 RESID 300 (M): C 178.876 178.876 175.220 3.656 RESID 300 (M): CA 53.493 53.493 53.479 0.014 RESID 300 (M): CB 31.377 31.377 31.624 -0.247 RESID 300 (M): H 8.747 8.747 8.437 0.310 RESID 301 (P): HA 4.413 4.413 4.482 -0.069 RESID 301 (P): C 177.053 177.053 176.436 0.617 RESID 301 (P): CA 62.852 62.852 62.861 -0.009 RESID 301 (P): CB 32.085 32.085 32.356 -0.272 RESID 302 (K): N 121.496 121.496 121.967 -0.471 RESID 302 (K): HA 4.403 4.403 4.449 -0.046 RESID 302 (K): C 176.428 176.428 177.113 -0.685 RESID 302 (K): CA 55.624 55.624 55.298 0.326 RESID 302 (K): CB 32.934 32.934 32.442 0.492 RESID 302 (K): H 8.439 8.439 8.533 -0.094 RESID 303 (G): N 110.749 110.749 114.145 -3.396 RESID 303 (G): C 180.490 180.490 174.148 6.342 RESID 303 (G): CA 44.422 44.422 44.873 -0.451 RESID 303 (G): H 8.246 8.246 8.377 -0.131 RESID 304 (M): N 120.938 120.938 121.679 -0.741 RESID 304 (M): HA 4.424 4.424 4.732 -0.308 RESID 304 (M): C 177.863 177.863 175.696 2.167 RESID 304 (M): CA 56.367 56.367 55.200 1.167 RESID 304 (M): CB 33.525 33.525 33.786 -0.261 RESID 304 (M): H 8.264 8.264 8.247 0.017 RESID 305 (W): N 128.836 128.836 126.322 2.514 RESID 305 (W): HA 4.562 4.562 4.879 -0.317 RESID 305 (W): C 180.941 180.941 173.974 6.967 RESID 305 (W): CA 59.611 59.611 56.369 3.242 RESID 305 (W): CB 30.463 30.463 31.372 -0.909 RESID 305 (W): H 9.555 9.555 8.580 0.975 RESID 306 (I): N 126.194 126.194 125.159 1.035 RESID 306 (I): HA 4.768 4.768 4.077 0.691 RESID 306 (I): C 178.370 178.370 174.115 4.255 RESID 306 (I): CA 57.668 57.668 57.527 0.141 RESID 306 (I): CB 39.435 39.435 40.775 -1.340 RESID 306 (I): H 6.871 6.871 7.514 -0.643 RESID 307 (C): N 132.227 132.227 122.393 9.834 RESID 307 (C): HA 3.361 3.361 3.946 -0.585 RESID 307 (C): C 178.670 178.670 175.707 2.963 RESID 307 (C): CA 57.976 57.976 56.113 1.863 RESID 307 (C): CB 34.859 34.859 29.691 5.168 RESID 307 (C): H 9.208 9.208 7.879 1.329 RESID 308 (Q): N 113.729 113.729 121.166 -7.437 RESID 308 (Q): HA 3.946 3.946 3.849 0.097 RESID 308 (Q): C 177.272 177.272 177.130 0.142 RESID 308 (Q): CA 56.675 56.675 58.684 -2.009 RESID 308 (Q): CB 27.957 27.957 28.318 -0.361 RESID 308 (Q): H 7.881 7.881 8.430 -0.549 RESID 309 (I): N 124.882 124.882 117.514 7.368 RESID 309 (I): HA 3.832 3.832 3.916 -0.084 RESID 309 (I): C 175.190 175.190 176.902 -1.712 RESID 309 (I): CA 64.170 64.170 63.164 1.006 RESID 309 (I): CB 37.521 37.521 37.751 -0.230 RESID 309 (I): H 8.785 8.785 7.303 1.482 RESID 310 (C): N 124.112 124.112 117.092 7.020 RESID 310 (C): HA 3.759 3.759 4.435 -0.676 RESID 310 (C): CA 63.763 63.763 58.884 4.879 RESID 310 (C): CB 29.277 29.277 27.903 1.374 RESID 310 (C): H 8.145 8.145 7.246 0.899 RESID 311 (R): N 119.148 119.148 120.397 -1.249 RESID 311 (R): HA 4.368 4.368 4.731 -0.363 RESID 311 (R): CA 53.726 53.726 53.595 0.131 RESID 311 (R): CB 30.758 30.758 31.060 -0.302 RESID 311 (R): H 7.926 7.926 7.939 -0.013 RESID 312 (P): HA 4.479 4.479 4.472 0.007 RESID 312 (P): C 177.008 177.008 177.001 0.007 RESID 312 (P): CA 63.475 63.475 62.635 0.840 RESID 312 (P): CB 31.987 31.987 32.205 -0.218 N HA C CA CB H RESID 208 (I): -1.355 -0.355 4.152 0.173 0.860 -0.231 RESID 209 (C): 3.628 -1.341 0.060 0.319 2.212 0.144 RESID 210 (S): 0.100 -0.312 4.620 0.512 0.538 0.480 RESID 211 (F): 2.054 -0.308 0.578 0.254 -0.161 1.106 RESID 212 (C): 2.743 0.117 2.222 1.042 3.978 0.408 RESID 213 (L): -0.757 0.140 1.168 1.251 -2.386 0.101 RESID 214 (G): 5.217 ----- 5.820 -0.394 ----- 1.541 RESID 215 (T): -5.911 -0.027 -0.803 -0.096 2.434 -0.183 RESID 216 (K): 0.750 0.706 -1.303 -1.928 -0.584 0.895 RESID 217 (E): 3.344 -0.190 1.607 1.606 0.835 -0.439 RESID 218 (Q): -0.988 -0.514 7.130 -0.181 0.327 -0.503 RESID 219 (N): 5.264 -0.307 -1.079 0.497 -4.116 0.224 RESID 220 (R): -1.001 -0.006 -0.300 0.319 -0.505 -0.726 RESID 221 (E): -0.053 -0.053 3.469 -0.208 0.940 -0.276 RESID 222 (K): -3.066 -0.312 3.574 -0.496 -2.060 0.201 RESID 223 (K): -1.354 0.287 5.471 -0.274 0.227 -0.216 RESID 224 (P): ----- -0.257 ----- -0.341 -0.049 ----- RESID 225 (E): 1.042 -0.341 5.881 1.350 -1.379 -0.383 RESID 226 (E): 0.874 -0.105 3.429 -0.577 0.186 -0.261 RESID 227 (L): -5.692 0.103 -1.552 -0.216 0.563 0.021 RESID 228 (I): -2.346 0.221 2.775 -1.003 2.126 -0.159 RESID 229 (S): -5.452 0.613 6.580 -0.765 1.714 0.189 RESID 230 (C): 2.405 -0.220 -1.338 0.057 2.509 0.774 RESID 231 (A): 2.917 -0.127 -0.685 0.572 0.899 0.150 RESID 232 (D): 1.952 0.151 0.011 1.672 0.499 0.849 RESID 233 (C): 1.841 0.107 0.662 -0.453 2.599 0.723 RESID 234 (G): 3.667 ----- 7.192 0.482 ----- -0.612 RESID 235 (N): 2.922 -0.014 2.174 1.387 0.979 0.893 RESID 236 (S): -0.261 1.061 6.004 0.241 1.122 0.694 RESID 237 (G): -1.357 ----- 8.294 0.072 ----- 0.933 RESID 238 (H): 3.697 0.208 4.267 0.999 1.196 1.002 RESID 239 (P): ----- -0.290 ----- 0.632 -0.484 ----- RESID 240 (S): -1.291 -0.158 -1.973 -0.873 ----- 0.875 RESID 241 (C): 6.501 -0.259 1.110 2.442 3.021 -1.114 RESID 242 (L): 2.227 -0.528 2.650 0.751 -0.686 -0.196 RESID 243 (K): -2.363 -0.301 1.566 -0.220 -0.940 0.008 RESID 244 (F): -0.573 0.292 0.688 -2.238 -1.967 -0.769 RESID 245 (S): 2.467 -0.101 5.524 0.153 -1.438 0.050 RESID 246 (P): ----- 0.090 -2.369 0.388 -0.043 ----- RESID 247 (E): -0.170 -0.079 -4.028 0.569 0.157 -0.055 RESID 248 (L): 1.784 -0.294 -3.425 0.466 0.196 -0.115 RESID 249 (T): -1.065 0.270 1.574 0.200 -0.649 -0.553 RESID 250 (V): -3.992 -0.180 -2.689 0.368 0.371 -0.407 RESID 251 (R): -0.819 -0.092 -5.637 0.602 -0.242 -0.572 RESID 252 (V): -4.314 0.005 -2.912 -0.640 -0.451 -0.021 RESID 253 (K): -1.521 -0.014 -0.456 0.135 0.104 -0.357 RESID 254 (A): -0.002 0.058 0.315 -0.622 -0.309 -0.124 RESID 255 (L): 1.245 -0.077 2.057 0.367 -0.776 -0.068 RESID 256 (R): ----- 0.204 3.345 -1.033 -0.597 ----- RESID 257 (W): 4.181 -0.269 4.072 2.170 -2.023 0.324 RESID 258 (Q): -0.327 0.924 6.134 -1.423 1.788 0.206 RESID 259 (C): 3.449 0.032 1.309 -0.020 2.756 0.805 RESID 260 (I): -2.524 0.022 1.342 -0.694 -0.036 0.025 RESID 261 (E): 3.695 -0.158 -1.418 1.316 -0.026 0.132 RESID 262 (C): 4.165 -0.587 3.765 2.248 1.678 -0.165 RESID 263 (K): -4.147 -0.537 1.612 -0.653 -1.150 -0.672 RESID 264 (T): 3.931 -0.115 7.723 -0.480 -0.173 0.135 RESID 265 (C): 5.850 -0.860 -0.778 0.050 2.786 -0.139 RESID 266 (S): 4.139 -0.311 4.961 2.602 1.570 0.950 RESID 267 (S): 0.040 0.368 2.733 -1.689 0.442 1.215 RESID 268 (C): 3.413 -0.385 ----- 0.767 1.690 0.095 RESID 269 (R): -0.708 0.046 4.224 -0.374 0.127 -0.103 RESID 270 (D): 1.433 -0.066 1.350 0.452 -1.986 -0.156 RESID 271 (Q): 0.519 -0.413 0.804 0.961 -1.205 0.396 RESID 272 (G): 1.277 ----- 4.433 1.179 ----- 0.493 RESID 273 (K): -0.933 0.654 -1.236 -2.911 0.306 -0.746 RESID 274 (N): ----- -0.019 1.962 -1.514 0.271 ----- RESID 275 (A): 5.988 -0.263 -1.929 0.391 0.288 1.080 RESID 276 (D): -0.838 -0.164 0.173 -0.418 -0.932 0.616 RESID 277 (N): -1.483 -0.095 5.029 0.492 -0.512 0.371 RESID 278 (M): 2.843 0.124 3.924 -0.425 1.834 0.406 RESID 279 (L): 1.569 0.256 2.330 -0.921 2.103 0.278 RESID 280 (F): -3.188 0.931 1.954 0.153 1.345 0.505 RESID 281 (C): -0.126 -0.080 -1.159 0.891 2.529 0.656 RESID 282 (D): 4.163 0.021 1.839 1.608 1.714 0.465 RESID 283 (S): 3.091 -0.045 3.562 -1.024 -1.331 1.984 RESID 284 (C): 5.188 -0.152 5.787 1.193 3.472 0.543 RESID 285 (D): 0.659 0.279 2.862 1.192 5.359 -0.299 RESID 286 (R): -0.124 -0.337 0.856 2.172 0.392 1.447 RESID 287 (G): -4.631 ----- 8.117 -0.632 ----- 0.728 RESID 288 (F): -3.835 0.759 2.401 -0.796 1.721 -0.117 RESID 289 (H): -1.430 0.241 -1.954 0.322 -0.585 0.380 RESID 290 (M): 3.267 -0.090 -2.953 0.841 -0.021 0.170 RESID 291 (E): 1.638 -0.053 0.047 0.842 -0.292 1.277 RESID 292 (C): 1.011 -0.144 1.584 1.379 3.888 -0.160 RESID 293 (C): -1.567 -0.246 8.542 -0.090 -0.283 -0.892 RESID 294 (D): -9.357 -0.186 ----- -2.283 -0.871 -0.637 RESID 295 (P): ----- 0.582 ----- 0.571 1.493 ----- RESID 296 (P): ----- -0.173 -0.350 0.026 -0.116 ----- RESID 297 (L): -1.373 0.101 -1.443 -0.990 1.741 -0.046 RESID 298 (T): ----- -0.109 4.188 -0.667 -0.199 ----- RESID 299 (R): 0.174 -0.183 4.231 -0.185 2.091 -0.175 RESID 300 (M): 2.303 -0.037 3.656 0.014 -0.247 0.310 RESID 301 (P): ----- -0.069 0.617 -0.009 -0.272 ----- RESID 302 (K): -0.471 -0.046 -0.685 0.326 0.492 -0.094 RESID 303 (G): -3.396 ----- 6.342 -0.451 ----- -0.131 RESID 304 (M): -0.741 -0.308 2.167 1.167 -0.261 0.017 RESID 305 (W): 2.514 -0.317 6.967 3.242 -0.909 0.975 RESID 306 (I): 1.035 0.691 4.255 0.141 -1.340 -0.643 RESID 307 (C): 9.834 -0.585 2.963 1.863 5.168 1.329 RESID 308 (Q): -7.437 0.097 0.142 -2.009 -0.361 -0.549 RESID 309 (I): 7.368 -0.084 -1.712 1.006 -0.230 1.482 RESID 310 (C): 7.020 -0.676 ----- 4.879 1.374 0.899 RESID 311 (R): -1.249 -0.363 ----- 0.131 -0.302 -0.013 RESID 312 (P): ----- 0.007 0.007 0.840 -0.218 ----- DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 95 Average Difference: -0.619 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 112 Average Difference: 0.035 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 3.604 ppm Count: 99 Average Difference: -1.951 +/- 3.046 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 106 Average Difference: -0.235 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.636 ppm Count: 99 Average Difference: -0.463 +/- 1.577 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 95 Average Difference: -0.199 +/- 0.617 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.517 -0.107 RESID 207 (P): C 178.375 178.375 175.918 2.457 RESID 207 (P): CA 63.767 63.767 62.846 0.921 RESID 207 (P): CB 30.886 30.886 29.357 1.529 RESID 208 (I): N 117.219 117.219 115.530 1.689 RESID 208 (I): HA 4.536 4.536 4.515 0.021 RESID 208 (I): C 179.146 179.146 174.052 5.094 RESID 208 (I): CA 58.339 58.339 58.942 -0.603 RESID 208 (I): CB 42.331 42.331 40.915 1.416 RESID 208 (I): H 7.432 7.432 8.155 -0.723 RESID 209 (C): N 125.214 125.214 124.078 1.136 RESID 209 (C): HA 3.977 3.977 4.821 -0.844 RESID 209 (C): C 176.563 176.563 176.088 0.475 RESID 209 (C): CA 57.732 57.732 58.682 -0.950 RESID 209 (C): CB 30.994 30.994 27.986 3.008 RESID 209 (C): H 8.649 8.649 8.569 0.080 RESID 210 (S): N 125.162 125.162 122.426 2.736 RESID 210 (S): HA 4.033 4.033 4.337 -0.304 RESID 210 (S): C 179.627 179.627 174.929 4.698 RESID 210 (S): CA 61.188 61.188 60.457 0.731 RESID 210 (S): CB 63.246 63.246 63.245 0.001 RESID 210 (S): H 9.038 9.038 8.799 0.239 RESID 211 (F): N 120.857 120.857 117.835 3.022 RESID 211 (F): HA 4.402 4.402 4.442 -0.040 RESID 211 (F): C 176.944 176.944 175.994 0.950 RESID 211 (F): CA 60.438 60.438 60.341 0.097 RESID 211 (F): CB 40.057 40.057 39.912 0.145 RESID 211 (F): H 8.909 8.909 7.781 1.128 RESID 212 (C): N 116.889 116.889 113.897 2.992 RESID 212 (C): HA 4.950 4.950 4.846 0.104 RESID 212 (C): C 177.348 177.348 174.921 2.427 RESID 212 (C): CA 58.542 58.542 57.410 1.132 RESID 212 (C): CB 32.484 32.484 28.461 4.023 RESID 212 (C): H 8.193 8.193 7.686 0.507 RESID 213 (L): N 119.860 119.860 120.341 -0.481 RESID 213 (L): HA 4.291 4.291 4.130 0.161 RESID 213 (L): C 177.769 177.769 176.410 1.359 RESID 213 (L): CA 57.071 57.071 55.879 1.192 RESID 213 (L): CB 38.065 38.065 39.321 -1.256 RESID 213 (L): H 8.078 8.078 8.171 -0.093 RESID 214 (G): N 110.164 110.164 104.719 5.445 RESID 214 (G): C 179.682 179.682 173.924 5.758 RESID 214 (G): CA 43.393 43.393 43.604 -0.211 RESID 214 (G): H 9.083 9.083 7.535 1.548 RESID 215 (T): N 107.402 107.402 114.398 -6.996 RESID 215 (T): HA 4.911 4.911 4.802 0.109 RESID 215 (T): C 175.798 175.798 176.747 -0.949 RESID 215 (T): CA 60.287 60.287 60.476 -0.189 RESID 215 (T): CB 72.952 72.952 70.897 2.055 RESID 215 (T): H 7.886 7.886 8.201 -0.315 RESID 216 (K): N 120.544 120.544 118.684 1.860 RESID 216 (K): HA 4.940 4.940 4.302 0.638 RESID 216 (K): C 176.739 176.739 178.358 -1.619 RESID 216 (K): CA 57.260 57.260 59.638 -2.378 RESID 216 (K): CB 31.418 31.418 31.713 -0.295 RESID 216 (K): H 9.323 9.323 8.674 0.649 RESID 217 (E): N 117.960 117.960 117.394 0.566 RESID 217 (E): HA 4.178 4.178 4.215 -0.037 RESID 217 (E): C 177.263 177.263 176.890 0.373 RESID 217 (E): CA 57.289 57.289 57.734 -0.445 RESID 217 (E): CB 30.212 30.212 29.914 0.298 RESID 217 (E): H 8.030 8.030 7.866 0.164 RESID 218 (Q): N 117.536 117.536 118.405 -0.869 RESID 218 (Q): HA 3.930 3.930 4.483 -0.553 RESID 218 (Q): C 180.738 180.738 173.709 7.029 RESID 218 (Q): CA 55.303 55.303 55.105 0.198 RESID 218 (Q): CB 32.489 32.489 31.223 1.266 RESID 218 (Q): H 7.298 7.298 7.932 -0.634 RESID 219 (N): N 124.282 124.282 121.065 3.217 RESID 219 (N): HA 4.116 4.116 4.308 -0.192 RESID 219 (N): C 175.692 175.692 177.112 -1.420 RESID 219 (N): CA 51.233 51.233 51.772 -0.539 RESID 219 (N): CB 36.346 36.346 39.680 -3.334 RESID 219 (N): H 8.693 8.693 8.571 0.122 RESID 220 (R): N 119.114 119.114 119.897 -0.783 RESID 220 (R): HA 3.984 3.984 3.972 0.012 RESID 220 (R): C 175.619 175.619 175.850 -0.231 RESID 220 (R): CA 59.703 59.703 59.175 0.527 RESID 220 (R): CB 29.998 29.998 30.503 -0.505 RESID 220 (R): H 8.074 8.074 8.838 -0.764 RESID 221 (E): N 116.768 116.768 116.347 0.421 RESID 221 (E): HA 4.330 4.330 4.412 -0.082 RESID 221 (E): C 178.806 178.806 175.811 2.995 RESID 221 (E): CA 55.302 55.302 55.571 -0.269 RESID 221 (E): CB 29.462 29.462 28.511 0.951 RESID 221 (E): H 7.479 7.479 7.981 -0.502 RESID 222 (K): N 113.528 113.528 116.750 -3.222 RESID 222 (K): HA 3.504 3.504 3.975 -0.471 RESID 222 (K): C 178.780 178.780 175.154 3.626 RESID 222 (K): CA 56.933 56.933 57.801 -0.868 RESID 222 (K): CB 28.448 28.448 30.701 -2.253 RESID 222 (K): H 8.141 8.141 8.033 0.108 RESID 223 (K): N 118.859 118.859 120.578 -1.719 RESID 223 (K): HA 4.772 4.772 4.533 0.239 RESID 223 (K): C 180.241 180.241 174.688 5.553 RESID 223 (K): CA 53.025 53.025 52.981 0.044 RESID 223 (K): CB 33.783 33.783 33.405 0.378 RESID 223 (K): H 7.704 7.704 7.756 -0.052 RESID 224 (P): HA 4.170 4.170 4.518 -0.348 RESID 224 (P): CA 63.143 63.143 63.344 -0.201 RESID 224 (P): CB 31.879 31.879 32.078 -0.199 RESID 225 (E): N 124.417 124.417 124.108 0.309 RESID 225 (E): HA 4.099 4.099 4.433 -0.334 RESID 225 (E): C 180.423 180.423 174.615 5.808 RESID 225 (E): CA 56.664 56.664 55.284 1.380 RESID 225 (E): CB 31.525 31.525 32.949 -1.423 RESID 225 (E): H 8.153 8.153 9.117 -0.964 RESID 226 (E): N 124.253 124.253 122.275 1.978 RESID 226 (E): HA 4.095 4.095 4.219 -0.124 RESID 226 (E): C 178.924 178.924 175.747 3.177 RESID 226 (E): CA 56.785 56.785 57.651 -0.866 RESID 226 (E): CB 30.105 30.105 30.312 -0.207 RESID 226 (E): H 8.331 8.331 8.576 -0.245 RESID 227 (L): N 116.619 116.619 123.375 -6.756 RESID 227 (L): HA 4.407 4.407 4.339 0.068 RESID 227 (L): C 175.875 175.875 176.529 -0.654 RESID 227 (L): CA 53.774 53.774 53.511 0.263 RESID 227 (L): CB 43.487 43.487 43.436 0.051 RESID 227 (L): H 8.134 8.134 8.347 -0.213 RESID 228 (I): N 121.137 121.137 125.045 -3.908 RESID 228 (I): HA 4.328 4.328 4.134 0.194 RESID 228 (I): C 178.208 178.208 175.500 2.708 RESID 228 (I): CA 59.563 59.563 60.977 -1.414 RESID 228 (I): CB 38.786 38.786 37.208 1.578 RESID 228 (I): H 8.532 8.532 8.394 0.138 RESID 229 (S): N 118.669 118.669 122.414 -3.745 RESID 229 (S): HA 5.441 5.441 4.883 0.558 RESID 229 (S): C 180.829 180.829 174.310 6.519 RESID 229 (S): CA 57.125 57.125 57.216 -0.091 RESID 229 (S): CB 65.532 65.532 64.180 1.352 RESID 229 (S): H 8.551 8.551 8.428 0.123 RESID 230 (C): N 127.734 127.734 123.188 4.546 RESID 230 (C): HA 4.395 4.395 4.791 -0.396 RESID 230 (C): C 175.619 175.619 175.833 -0.214 RESID 230 (C): CA 59.416 59.416 58.539 0.877 RESID 230 (C): CB 30.642 30.642 27.983 2.659 RESID 230 (C): H 9.173 9.173 8.533 0.640 RESID 231 (A): N 134.201 134.201 130.389 3.812 RESID 231 (A): HA 4.107 4.107 4.331 -0.224 RESID 231 (A): C 176.556 176.556 176.868 -0.312 RESID 231 (A): CA 54.665 54.665 53.441 1.224 RESID 231 (A): CB 19.545 19.545 18.318 1.227 RESID 231 (A): H 9.264 9.264 9.176 0.088 RESID 232 (D): N 118.648 118.648 117.112 1.536 RESID 232 (D): HA 4.833 4.833 4.666 0.167 RESID 232 (D): C 176.623 176.623 176.893 -0.270 RESID 232 (D): CA 56.777 56.777 55.465 1.312 RESID 232 (D): CB 43.468 43.468 42.842 0.626 RESID 232 (D): H 8.878 8.878 7.729 1.149 RESID 233 (C): N 119.116 119.116 115.745 3.371 RESID 233 (C): HA 4.907 4.907 4.987 -0.080 RESID 233 (C): C 176.778 176.778 176.275 0.503 RESID 233 (C): CA 59.007 59.007 59.046 -0.039 RESID 233 (C): CB 32.707 32.707 30.781 1.926 RESID 233 (C): H 8.462 8.462 7.852 0.610 RESID 234 (G): N 111.890 111.890 110.450 1.440 RESID 234 (G): C 180.408 180.408 173.234 7.174 RESID 234 (G): CA 46.126 46.126 44.830 1.296 RESID 234 (G): H 7.611 7.611 7.971 -0.360 RESID 235 (N): N 122.613 122.613 122.644 -0.031 RESID 235 (N): HA 4.658 4.658 4.446 0.212 RESID 235 (N): C 177.177 177.177 175.120 2.057 RESID 235 (N): CA 54.845 54.845 54.918 -0.073 RESID 235 (N): CB 39.021 39.021 38.527 0.494 RESID 235 (N): H 9.045 9.045 7.681 1.364 RESID 236 (S): N 118.377 118.377 119.387 -1.010 RESID 236 (S): HA 6.012 6.012 5.442 0.570 RESID 236 (S): C 180.053 180.053 174.154 5.899 RESID 236 (S): CA 57.368 57.368 57.409 -0.041 RESID 236 (S): CB 66.815 66.815 65.800 1.014 RESID 236 (S): H 8.878 8.878 8.059 0.819 RESID 237 (G): N 106.459 106.459 106.816 -0.357 RESID 237 (G): C 180.702 180.702 172.443 8.259 RESID 237 (G): CA 44.835 44.835 45.294 -0.459 RESID 237 (G): H 8.899 8.899 7.942 0.957 RESID 238 (H): N 124.158 124.158 123.023 1.135 RESID 238 (H): HA 4.979 4.979 4.703 0.276 RESID 238 (H): C 178.842 178.842 174.677 4.165 RESID 238 (H): CA 56.387 56.387 55.834 0.553 RESID 238 (H): CB 30.567 30.567 29.321 1.246 RESID 238 (H): H 8.758 8.758 7.722 1.036 RESID 239 (P): HA 3.645 3.645 3.749 -0.104 RESID 239 (P): CA 66.598 66.598 66.248 0.350 RESID 239 (P): CB 31.311 31.311 31.773 -0.462 RESID 240 (S): N 112.141 112.141 113.983 -1.842 RESID 240 (S): HA 4.080 4.080 4.155 -0.075 RESID 240 (S): C 174.410 174.410 176.681 -2.271 RESID 240 (S): CA 61.053 61.053 61.301 -0.248 RESID 240 (S): H 9.455 9.455 8.374 1.081 RESID 241 (C): N 125.662 125.662 119.886 5.776 RESID 241 (C): HA 3.916 3.916 4.170 -0.254 RESID 241 (C): C 177.170 177.170 175.749 1.421 RESID 241 (C): CA 63.436 63.436 61.203 2.233 RESID 241 (C): CB 29.452 29.452 26.825 2.627 RESID 241 (C): H 7.098 7.098 8.263 -1.165 RESID 242 (L): N 119.600 119.600 117.065 2.535 RESID 242 (L): HA 3.254 3.254 3.614 -0.360 RESID 242 (L): C 178.690 178.690 175.761 2.929 RESID 242 (L): CA 55.586 55.586 54.494 1.092 RESID 242 (L): CB 41.140 41.140 41.634 -0.494 RESID 242 (L): H 7.540 7.540 7.568 -0.028 RESID 243 (K): N 111.997 111.997 115.178 -3.181 RESID 243 (K): HA 3.681 3.681 3.913 -0.232 RESID 243 (K): C 177.204 177.204 175.829 1.375 RESID 243 (K): CA 56.885 56.885 57.110 -0.225 RESID 243 (K): CB 28.150 28.150 29.207 -1.057 RESID 243 (K): H 7.341 7.341 7.317 0.024 RESID 244 (F): N 118.379 118.379 119.279 -0.900 RESID 244 (F): HA 4.912 4.912 4.539 0.373 RESID 244 (F): C 176.599 176.599 176.040 0.559 RESID 244 (F): CA 53.419 53.419 56.248 -2.829 RESID 244 (F): CB 38.367 38.367 39.696 -1.329 RESID 244 (F): H 7.799 7.799 8.445 -0.646 RESID 245 (S): N 120.314 120.314 115.952 4.362 RESID 245 (S): HA 4.694 4.694 4.830 -0.136 RESID 245 (S): C 179.449 179.449 173.728 5.721 RESID 245 (S): CA 56.382 56.382 55.155 1.227 RESID 245 (S): CB 62.474 62.474 64.486 -2.012 RESID 245 (S): H 8.507 8.507 8.240 0.267 RESID 246 (P): HA 4.237 4.237 4.170 0.067 RESID 246 (P): C 175.720 175.720 178.021 -2.301 RESID 246 (P): CA 66.068 66.068 65.561 0.507 RESID 246 (P): CB 31.676 31.676 31.913 -0.237 RESID 247 (E): N 116.661 116.661 118.113 -1.452 RESID 247 (E): HA 3.947 3.947 4.076 -0.129 RESID 247 (E): C 174.525 174.525 178.505 -3.980 RESID 247 (E): CA 60.126 60.126 59.209 0.917 RESID 247 (E): CB 28.702 28.702 28.968 -0.266 RESID 247 (E): H 8.670 8.670 8.691 -0.021 RESID 248 (L): N 123.718 123.718 119.382 4.336 RESID 248 (L): HA 4.034 4.034 4.082 -0.048 RESID 248 (L): C 175.452 175.452 179.514 -4.062 RESID 248 (L): CA 57.924 57.924 57.579 0.345 RESID 248 (L): CB 41.611 41.611 41.199 0.412 RESID 248 (L): H 7.775 7.775 7.943 -0.168 RESID 249 (T): N 115.509 115.509 115.748 -0.239 RESID 249 (T): HA 4.284 4.284 4.085 0.199 RESID 249 (T): C 178.469 178.469 176.945 1.524 RESID 249 (T): CA 68.032 68.032 67.050 0.981 RESID 249 (T): CB 67.965 67.965 68.644 -0.679 RESID 249 (T): H 8.117 8.117 8.712 -0.595 RESID 250 (V): N 117.059 117.059 119.464 -2.405 RESID 250 (V): HA 3.495 3.495 4.037 -0.542 RESID 250 (V): C 175.032 175.032 177.359 -2.327 RESID 250 (V): CA 66.232 66.232 64.208 2.024 RESID 250 (V): CB 31.938 31.938 31.253 0.685 RESID 250 (V): H 7.192 7.192 7.326 -0.134 RESID 251 (R): N 119.052 119.052 120.391 -1.339 RESID 251 (R): HA 4.032 4.032 4.201 -0.169 RESID 251 (R): C 173.623 173.623 178.524 -4.901 RESID 251 (R): CA 59.080 59.080 57.763 1.317 RESID 251 (R): CB 29.660 29.660 30.305 -0.645 RESID 251 (R): H 7.274 7.274 8.092 -0.818 RESID 252 (V): N 115.485 115.485 118.312 -2.827 RESID 252 (V): HA 3.788 3.788 3.887 -0.099 RESID 252 (V): C 175.012 175.012 177.591 -2.579 RESID 252 (V): CA 65.351 65.351 66.285 -0.934 RESID 252 (V): CB 31.125 31.125 32.114 -0.989 RESID 252 (V): H 8.594 8.594 8.505 0.089 RESID 253 (K): N 118.099 118.099 120.355 -2.256 RESID 253 (K): HA 4.053 4.053 4.021 0.032 RESID 253 (K): C 176.505 176.505 176.844 -0.339 RESID 253 (K): CA 58.822 58.822 58.786 0.036 RESID 253 (K): CB 32.331 32.331 32.298 0.033 RESID 253 (K): H 7.561 7.561 7.647 -0.086 RESID 254 (A): N 119.885 119.885 119.651 0.234 RESID 254 (A): HA 4.564 4.564 4.589 -0.025 RESID 254 (A): C 177.019 177.019 176.695 0.324 RESID 254 (A): CA 51.498 51.498 51.496 0.002 RESID 254 (A): CB 19.538 19.538 19.376 0.162 RESID 254 (A): H 7.312 7.312 7.487 -0.175 RESID 255 (L): N 119.729 119.729 118.128 1.601 RESID 255 (L): HA 4.700 4.700 4.875 -0.175 RESID 255 (L): C 177.988 177.988 175.132 2.856 RESID 255 (L): CA 53.270 53.270 54.057 -0.787 RESID 255 (L): CB 44.412 44.412 44.875 -0.463 RESID 255 (L): H 7.573 7.573 7.606 -0.033 RESID 256 (R): HA 4.452 4.452 4.305 0.147 RESID 256 (R): C 178.852 178.852 175.263 3.589 RESID 256 (R): CA 55.286 55.286 56.577 -1.291 RESID 256 (R): CB 28.297 28.297 29.437 -1.140 RESID 257 (W): N 131.839 131.839 127.079 4.760 RESID 257 (W): HA 4.428 4.428 4.750 -0.322 RESID 257 (W): C 179.085 179.085 174.756 4.329 RESID 257 (W): CA 59.359 59.359 57.353 2.006 RESID 257 (W): CB 29.381 29.381 31.208 -1.827 RESID 257 (W): H 8.516 8.516 8.491 0.025 RESID 258 (Q): N 124.273 124.273 124.192 0.081 RESID 258 (Q): HA 5.153 5.153 4.210 0.943 RESID 258 (Q): C 180.123 180.123 174.139 5.984 RESID 258 (Q): CA 52.232 52.232 53.230 -0.998 RESID 258 (Q): CB 33.268 33.268 31.964 1.304 RESID 258 (Q): H 7.617 7.617 7.497 0.120 RESID 259 (C): N 121.865 121.865 119.398 2.467 RESID 259 (C): HA 3.856 3.856 3.817 0.039 RESID 259 (C): C 177.759 177.759 176.246 1.513 RESID 259 (C): CA 57.285 57.285 58.047 -0.762 RESID 259 (C): CB 30.907 30.907 27.905 3.002 RESID 259 (C): H 8.867 8.867 8.000 0.867 RESID 260 (I): N 116.777 116.777 120.264 -3.487 RESID 260 (I): HA 3.658 3.658 3.645 0.013 RESID 260 (I): C 177.086 177.086 175.879 1.207 RESID 260 (I): CA 63.631 63.631 63.687 -0.056 RESID 260 (I): CB 38.314 38.314 38.278 0.036 RESID 260 (I): H 8.394 8.394 8.549 -0.155 RESID 261 (E): N 120.777 120.777 118.555 2.222 RESID 261 (E): HA 4.091 4.091 4.124 -0.033 RESID 261 (E): C 175.124 175.124 177.266 -2.142 RESID 261 (E): CA 58.624 58.624 58.431 0.193 RESID 261 (E): CB 29.914 29.914 29.518 0.396 RESID 261 (E): H 8.004 8.004 8.014 -0.010 RESID 262 (C): N 121.331 121.331 116.437 4.894 RESID 262 (C): HA 3.894 3.894 4.423 -0.529 RESID 262 (C): C 178.151 178.151 175.499 2.652 RESID 262 (C): CA 61.122 61.122 58.458 2.664 RESID 262 (C): CB 31.166 31.166 27.868 3.298 RESID 262 (C): H 7.709 7.709 7.455 0.254 RESID 263 (K): N 118.419 118.419 122.943 -4.524 RESID 263 (K): HA 3.388 3.388 3.819 -0.431 RESID 263 (K): C 177.499 177.499 176.232 1.267 RESID 263 (K): CA 57.211 57.211 57.723 -0.512 RESID 263 (K): CB 31.819 31.819 32.386 -0.567 RESID 263 (K): H 7.389 7.389 8.262 -0.873 RESID 264 (T): N 117.564 117.564 114.009 3.555 RESID 264 (T): HA 4.389 4.389 4.567 -0.178 RESID 264 (T): C 180.560 180.560 172.905 7.655 RESID 264 (T): CA 58.624 58.624 59.620 -0.996 RESID 264 (T): CB 71.649 71.649 71.870 -0.221 RESID 264 (T): H 7.894 7.894 7.583 0.311 RESID 265 (C): N 125.216 125.216 119.481 5.735 RESID 265 (C): HA 3.909 3.909 4.551 -0.642 RESID 265 (C): C 175.325 175.325 176.009 -0.684 RESID 265 (C): CA 58.449 58.449 58.625 -0.176 RESID 265 (C): CB 30.989 30.989 27.661 3.328 RESID 265 (C): H 8.658 8.658 8.527 0.131 RESID 266 (S): N 125.110 125.110 120.906 4.204 RESID 266 (S): HA 4.088 4.088 4.319 -0.231 RESID 266 (S): C 179.926 179.926 174.837 5.089 RESID 266 (S): CA 62.317 62.317 58.874 3.443 RESID 266 (S): CB 64.532 64.532 63.091 1.441 RESID 266 (S): H 8.606 8.606 7.673 0.933 RESID 267 (S): N 117.213 117.213 116.468 0.745 RESID 267 (S): HA 4.789 4.789 4.377 0.412 RESID 267 (S): C 178.673 178.673 176.025 2.648 RESID 267 (S): CA 59.413 59.413 61.074 -1.661 RESID 267 (S): CB 64.262 64.262 63.883 0.379 RESID 267 (S): H 8.711 8.711 7.428 1.283 RESID 268 (C): N 119.141 119.141 115.206 3.935 RESID 268 (C): HA 4.379 4.379 4.684 -0.305 RESID 268 (C): CA 59.273 59.273 58.105 1.168 RESID 268 (C): CB 30.931 30.931 29.147 1.784 RESID 268 (C): H 8.218 8.218 7.996 0.222 RESID 269 (R): N 120.652 120.652 121.865 -1.213 RESID 269 (R): HA 4.103 4.103 4.137 -0.034 RESID 269 (R): C 178.452 178.452 175.003 3.449 RESID 269 (R): CA 56.760 56.760 57.222 -0.462 RESID 269 (R): CB 27.905 27.905 27.457 0.448 RESID 269 (R): H 7.933 7.933 8.031 -0.098 RESID 270 (D): N 120.976 120.976 118.620 2.356 RESID 270 (D): HA 4.778 4.778 4.947 -0.169 RESID 270 (D): C 176.416 176.416 174.632 1.784 RESID 270 (D): CA 54.013 54.013 52.679 1.334 RESID 270 (D): CB 42.466 42.466 44.517 -2.051 RESID 270 (D): H 8.327 8.327 8.448 -0.121 RESID 271 (Q): N 123.917 123.917 120.615 3.302 RESID 271 (Q): HA 4.241 4.241 4.647 -0.406 RESID 271 (Q): C 176.734 176.734 175.766 0.968 RESID 271 (Q): CA 56.684 56.684 54.987 1.697 RESID 271 (Q): CB 29.126 29.126 31.449 -2.323 RESID 271 (Q): H 8.799 8.799 8.528 0.271 RESID 272 (G): N 108.773 108.773 108.337 0.436 RESID 272 (G): C 179.239 179.239 174.495 4.744 RESID 272 (G): CA 45.611 45.611 44.644 0.967 RESID 272 (G): H 8.668 8.668 8.276 0.392 RESID 273 (K): N 120.537 120.537 123.363 -2.826 RESID 273 (K): HA 4.752 4.752 4.244 0.508 RESID 273 (K): C 177.129 177.129 178.784 -1.655 RESID 273 (K): CA 55.910 55.910 58.065 -2.155 RESID 273 (K): CB 32.762 32.762 32.429 0.333 RESID 273 (K): H 7.737 7.737 8.537 -0.800 RESID 274 (N): HA 4.554 4.554 4.527 0.027 RESID 274 (N): C 178.244 178.244 177.279 0.965 RESID 274 (N): CA 53.598 53.598 55.778 -2.180 RESID 274 (N): CB 38.361 38.361 37.419 0.942 RESID 275 (A): N 125.026 125.026 120.271 4.755 RESID 275 (A): HA 4.346 4.346 4.316 0.030 RESID 275 (A): C 175.867 175.867 179.090 -3.223 RESID 275 (A): CA 52.631 52.631 54.440 -1.809 RESID 275 (A): CB 18.932 18.932 18.693 0.239 RESID 275 (A): H 8.436 8.436 8.508 -0.072 RESID 276 (D): N 119.041 119.041 116.713 2.328 RESID 276 (D): HA 4.486 4.486 4.577 -0.091 RESID 276 (D): C 177.148 177.148 176.734 0.414 RESID 276 (D): CA 55.237 55.237 55.683 -0.446 RESID 276 (D): CB 40.461 40.461 40.750 -0.289 RESID 276 (D): H 8.329 8.329 7.906 0.423 RESID 277 (N): N 116.150 116.150 116.528 -0.378 RESID 277 (N): HA 4.708 4.708 4.811 -0.103 RESID 277 (N): C 179.306 179.306 174.620 4.686 RESID 277 (N): CA 52.664 52.664 52.790 -0.126 RESID 277 (N): CB 38.477 38.477 39.483 -1.006 RESID 277 (N): H 8.300 8.300 7.826 0.474 RESID 278 (M): N 119.303 119.303 116.311 2.992 RESID 278 (M): HA 4.386 4.386 4.424 -0.038 RESID 278 (M): C 179.724 179.724 175.552 4.172 RESID 278 (M): CA 55.470 55.470 55.625 -0.155 RESID 278 (M): CB 34.682 34.682 33.376 1.306 RESID 278 (M): H 7.618 7.618 7.168 0.450 RESID 279 (L): N 125.212 125.212 122.889 2.323 RESID 279 (L): HA 4.102 4.102 4.050 0.052 RESID 279 (L): C 178.970 178.970 176.250 2.720 RESID 279 (L): CA 53.491 53.491 53.689 -0.198 RESID 279 (L): CB 43.629 43.629 42.223 1.406 RESID 279 (L): H 8.360 8.360 8.197 0.163 RESID 280 (F): N 117.908 117.908 121.484 -3.576 RESID 280 (F): HA 5.669 5.669 4.854 0.815 RESID 280 (F): C 177.956 177.956 176.122 1.834 RESID 280 (F): CA 55.228 55.228 55.375 -0.147 RESID 280 (F): CB 40.577 40.577 39.065 1.512 RESID 280 (F): H 8.196 8.196 7.921 0.275 RESID 281 (C): N 125.155 125.155 125.101 0.054 RESID 281 (C): HA 4.776 4.776 4.857 -0.081 RESID 281 (C): C 174.789 174.789 175.911 -1.122 RESID 281 (C): CA 59.909 59.909 58.979 0.930 RESID 281 (C): CB 31.958 31.958 29.733 2.225 RESID 281 (C): H 9.346 9.346 8.646 0.700 RESID 282 (D): N 131.735 131.735 126.421 5.314 RESID 282 (D): HA 4.620 4.620 4.714 -0.094 RESID 282 (D): C 178.276 178.276 176.178 2.098 RESID 282 (D): CA 57.913 57.913 56.239 1.674 RESID 282 (D): CB 42.929 42.929 41.462 1.467 RESID 282 (D): H 9.475 9.475 8.864 0.611 RESID 283 (S): N 116.429 116.429 112.367 4.062 RESID 283 (S): HA 4.612 4.612 4.635 -0.023 RESID 283 (S): C 178.316 178.316 174.786 3.530 RESID 283 (S): CA 59.403 59.403 59.552 -0.149 RESID 283 (S): CB 63.466 63.466 64.895 -1.429 RESID 283 (S): H 9.715 9.715 7.709 2.006 RESID 284 (C): N 118.698 118.698 113.248 5.450 RESID 284 (C): HA 4.647 4.647 4.761 -0.114 RESID 284 (C): C 179.797 179.797 173.931 5.866 RESID 284 (C): CA 58.682 58.682 57.060 1.622 RESID 284 (C): CB 33.336 33.336 29.288 4.048 RESID 284 (C): H 8.070 8.070 7.508 0.562 RESID 285 (D): N 120.561 120.561 119.560 1.001 RESID 285 (D): HA 4.755 4.755 4.542 0.213 RESID 285 (D): C 178.127 178.127 175.000 3.127 RESID 285 (D): CA 57.283 57.283 55.786 1.497 RESID 285 (D): CB 45.137 45.137 40.162 4.975 RESID 285 (D): H 8.112 8.112 8.186 -0.074 RESID 286 (R): N 119.824 119.824 118.852 0.972 RESID 286 (R): HA 4.041 4.041 4.552 -0.511 RESID 286 (R): C 177.351 177.351 176.374 0.977 RESID 286 (R): CA 58.666 58.666 55.106 3.560 RESID 286 (R): CB 31.591 31.591 31.229 0.362 RESID 286 (R): H 8.916 8.916 7.525 1.391 RESID 287 (G): N 106.136 106.136 110.405 -4.269 RESID 287 (G): C 181.046 181.046 172.715 8.331 RESID 287 (G): CA 44.108 44.108 44.582 -0.474 RESID 287 (G): H 9.056 9.056 8.549 0.507 RESID 288 (F): N 119.000 119.000 122.668 -3.668 RESID 288 (F): HA 5.474 5.474 4.735 0.739 RESID 288 (F): C 177.169 177.169 174.850 2.319 RESID 288 (F): CA 56.048 56.048 56.797 -0.749 RESID 288 (F): CB 44.719 44.719 43.377 1.342 RESID 288 (F): H 8.705 8.705 8.772 -0.067 RESID 289 (H): N 122.062 122.062 123.195 -1.133 RESID 289 (H): HA 4.661 4.661 4.460 0.201 RESID 289 (H): C 175.027 175.027 176.571 -1.544 RESID 289 (H): CA 58.441 58.441 58.035 0.406 RESID 289 (H): CB 30.009 30.009 30.677 -0.668 RESID 289 (H): H 8.755 8.755 8.477 0.278 RESID 290 (M): N 124.713 124.713 122.026 2.687 RESID 290 (M): HA 3.849 3.849 3.964 -0.115 RESID 290 (M): C 174.913 174.913 177.778 -2.865 RESID 290 (M): CA 61.039 61.039 60.152 0.887 RESID 290 (M): CB 32.635 32.635 32.833 -0.198 RESID 290 (M): H 8.946 8.946 8.982 -0.036 RESID 291 (E): N 115.775 115.775 117.742 -1.967 RESID 291 (E): HA 4.237 4.237 4.168 0.069 RESID 291 (E): C 176.818 176.818 178.164 -1.346 RESID 291 (E): CA 58.340 58.340 58.689 -0.349 RESID 291 (E): CB 28.537 28.537 29.479 -0.942 RESID 291 (E): H 9.868 9.868 8.700 1.168 RESID 292 (C): N 118.568 118.568 117.843 0.725 RESID 292 (C): HA 4.378 4.378 4.464 -0.086 RESID 292 (C): C 177.626 177.626 175.632 1.994 RESID 292 (C): CA 60.264 60.264 59.928 0.336 RESID 292 (C): CB 30.836 30.836 26.209 4.627 RESID 292 (C): H 7.795 7.795 8.388 -0.593 RESID 293 (C): N 119.120 119.120 119.818 -0.698 RESID 293 (C): HA 4.213 4.213 4.330 -0.117 RESID 293 (C): C 181.398 181.398 173.628 7.770 RESID 293 (C): CA 61.151 61.151 60.733 0.418 RESID 293 (C): CB 29.148 29.148 28.648 0.500 RESID 293 (C): H 6.903 6.903 7.991 -1.088 RESID 294 (D): N 119.087 119.087 122.817 -3.730 RESID 294 (D): HA 4.904 4.904 5.021 -0.117 RESID 294 (D): CA 50.151 50.151 51.389 -1.238 RESID 294 (D): CB 43.224 43.224 44.205 -0.981 RESID 294 (D): H 7.886 7.886 8.461 -0.575 RESID 295 (P): HA 5.148 5.148 4.600 0.548 RESID 295 (P): CA 62.306 62.306 61.894 0.412 RESID 295 (P): CB 32.939 32.939 31.273 1.666 RESID 296 (P): HA 4.203 4.203 4.428 -0.225 RESID 296 (P): C 176.442 176.442 176.742 -0.300 RESID 296 (P): CA 63.385 63.385 63.249 0.135 RESID 296 (P): CB 32.020 32.020 32.380 -0.360 RESID 297 (L): N 122.426 122.426 122.910 -0.484 RESID 297 (L): HA 4.633 4.633 4.401 0.232 RESID 297 (L): C 176.489 176.489 177.936 -1.447 RESID 297 (L): CA 53.747 53.747 55.282 -1.535 RESID 297 (L): CB 44.388 44.388 42.561 1.827 RESID 297 (L): H 7.748 7.748 8.232 -0.484 RESID 298 (T): HA 4.311 4.311 4.410 -0.099 RESID 298 (T): C 179.279 179.279 174.067 5.212 RESID 298 (T): CA 61.422 61.422 62.235 -0.813 RESID 298 (T): CB 69.485 69.485 69.775 -0.290 RESID 299 (R): N 119.963 119.963 119.944 0.019 RESID 299 (R): HA 4.409 4.409 4.517 -0.108 RESID 299 (R): C 178.617 178.617 174.471 4.146 RESID 299 (R): CA 54.247 54.247 55.133 -0.886 RESID 299 (R): CB 32.795 32.795 31.216 1.579 RESID 299 (R): H 7.386 7.386 7.606 -0.220 RESID 300 (M): N 123.915 123.915 121.677 2.238 RESID 300 (M): HA 4.425 4.425 4.473 -0.048 RESID 300 (M): C 178.876 178.876 174.911 3.965 RESID 300 (M): CA 53.493 53.493 54.196 -0.702 RESID 300 (M): CB 31.377 31.377 32.565 -1.188 RESID 300 (M): H 8.747 8.747 8.518 0.229 RESID 301 (P): HA 4.413 4.413 4.434 -0.021 RESID 301 (P): C 177.053 177.053 176.105 0.948 RESID 301 (P): CA 62.852 62.852 62.991 -0.139 RESID 301 (P): CB 32.085 32.085 31.710 0.375 RESID 302 (K): N 121.496 121.496 126.001 -4.505 RESID 302 (K): HA 4.403 4.403 4.280 0.123 RESID 302 (K): C 176.428 176.428 177.369 -0.941 RESID 302 (K): CA 55.624 55.624 56.565 -0.941 RESID 302 (K): CB 32.934 32.934 32.026 0.908 RESID 302 (K): H 8.439 8.439 8.510 -0.071 RESID 303 (G): N 110.749 110.749 113.060 -2.311 RESID 303 (G): C 180.490 180.490 173.666 6.824 RESID 303 (G): CA 44.422 44.422 44.623 -0.201 RESID 303 (G): H 8.246 8.246 8.168 0.078 RESID 304 (M): N 120.938 120.938 121.532 -0.594 RESID 304 (M): HA 4.424 4.424 4.717 -0.293 RESID 304 (M): C 177.863 177.863 175.692 2.171 RESID 304 (M): CA 56.367 56.367 55.100 1.267 RESID 304 (M): CB 33.525 33.525 33.724 -0.198 RESID 304 (M): H 8.264 8.264 8.276 -0.012 RESID 305 (W): N 128.836 128.836 126.827 2.009 RESID 305 (W): HA 4.562 4.562 4.940 -0.378 RESID 305 (W): C 180.941 180.941 174.035 6.906 RESID 305 (W): CA 59.611 59.611 56.447 3.163 RESID 305 (W): CB 30.463 30.463 31.621 -1.158 RESID 305 (W): H 9.555 9.555 8.759 0.796 RESID 306 (I): N 126.194 126.194 125.474 0.720 RESID 306 (I): HA 4.768 4.768 4.132 0.636 RESID 306 (I): C 178.370 178.370 174.949 3.421 RESID 306 (I): CA 57.668 57.668 57.634 0.034 RESID 306 (I): CB 39.435 39.435 40.452 -1.016 RESID 306 (I): H 6.871 6.871 7.488 -0.617 RESID 307 (C): N 132.227 132.227 121.604 10.623 RESID 307 (C): HA 3.361 3.361 3.860 -0.499 RESID 307 (C): C 178.670 178.670 175.774 2.896 RESID 307 (C): CA 57.976 57.976 55.908 2.068 RESID 307 (C): CB 34.859 34.859 30.661 4.198 RESID 307 (C): H 9.208 9.208 7.805 1.403 RESID 308 (Q): N 113.729 113.729 120.263 -6.534 RESID 308 (Q): HA 3.946 3.946 3.865 0.081 RESID 308 (Q): C 177.272 177.272 177.002 0.270 RESID 308 (Q): CA 56.675 56.675 58.282 -1.607 RESID 308 (Q): CB 27.957 27.957 28.150 -0.193 RESID 308 (Q): H 7.881 7.881 8.337 -0.456 RESID 309 (I): N 124.882 124.882 118.374 6.508 RESID 309 (I): HA 3.832 3.832 3.826 0.006 RESID 309 (I): C 175.190 175.190 177.449 -2.259 RESID 309 (I): CA 64.170 64.170 63.306 0.864 RESID 309 (I): CB 37.521 37.521 37.740 -0.219 RESID 309 (I): H 8.785 8.785 7.432 1.353 RESID 310 (C): N 124.112 124.112 117.844 6.268 RESID 310 (C): HA 3.759 3.759 4.338 -0.579 RESID 310 (C): CA 63.763 63.763 60.054 3.709 RESID 310 (C): CB 29.277 29.277 28.477 0.800 RESID 310 (C): H 8.145 8.145 7.442 0.703 RESID 311 (R): N 119.148 119.148 119.280 -0.132 RESID 311 (R): HA 4.368 4.368 4.728 -0.360 RESID 311 (R): CA 53.726 53.726 53.484 0.242 RESID 311 (R): CB 30.758 30.758 31.291 -0.533 RESID 311 (R): H 7.926 7.926 7.990 -0.064 RESID 312 (P): HA 4.479 4.479 4.669 -0.190 RESID 312 (P): C 177.008 177.008 176.947 0.061 RESID 312 (P): CA 63.475 63.475 62.642 0.832 RESID 312 (P): CB 31.987 31.987 32.558 -0.571 N HA C CA CB H RESID 208 (I): 1.689 0.021 5.094 -0.603 1.416 -0.723 RESID 209 (C): 1.136 -0.844 0.475 -0.950 3.008 0.080 RESID 210 (S): 2.736 -0.304 4.698 0.731 0.001 0.239 RESID 211 (F): 3.022 -0.040 0.950 0.097 0.145 1.128 RESID 212 (C): 2.992 0.104 2.427 1.132 4.023 0.507 RESID 213 (L): -0.481 0.161 1.359 1.192 -1.256 -0.093 RESID 214 (G): 5.445 ----- 5.758 -0.211 ----- 1.548 RESID 215 (T): -6.996 0.109 -0.949 -0.189 2.055 -0.315 RESID 216 (K): 1.860 0.638 -1.619 -2.378 -0.295 0.649 RESID 217 (E): 0.566 -0.037 0.373 -0.445 0.298 0.164 RESID 218 (Q): -0.869 -0.553 7.029 0.198 1.266 -0.634 RESID 219 (N): 3.217 -0.192 -1.420 -0.539 -3.334 0.122 RESID 220 (R): -0.783 0.012 -0.231 0.527 -0.505 -0.764 RESID 221 (E): 0.421 -0.082 2.995 -0.269 0.951 -0.502 RESID 222 (K): -3.222 -0.471 3.626 -0.868 -2.253 0.108 RESID 223 (K): -1.719 0.239 5.553 0.044 0.378 -0.052 RESID 224 (P): ----- -0.348 ----- -0.201 -0.199 ----- RESID 225 (E): 0.309 -0.334 5.808 1.380 -1.423 -0.964 RESID 226 (E): 1.978 -0.124 3.177 -0.866 -0.207 -0.245 RESID 227 (L): -6.756 0.068 -0.654 0.263 0.051 -0.213 RESID 228 (I): -3.908 0.194 2.708 -1.414 1.578 0.138 RESID 229 (S): -3.745 0.558 6.519 -0.091 1.352 0.123 RESID 230 (C): 4.546 -0.396 -0.214 0.877 2.659 0.640 RESID 231 (A): 3.812 -0.224 -0.312 1.224 1.227 0.088 RESID 232 (D): 1.536 0.167 -0.270 1.312 0.626 1.149 RESID 233 (C): 3.371 -0.080 0.503 -0.039 1.926 0.610 RESID 234 (G): 1.440 ----- 7.174 1.296 ----- -0.360 RESID 235 (N): -0.031 0.212 2.057 -0.073 0.494 1.364 RESID 236 (S): -1.010 0.570 5.899 -0.041 1.014 0.819 RESID 237 (G): -0.357 ----- 8.259 -0.459 ----- 0.957 RESID 238 (H): 1.135 0.276 4.165 0.553 1.246 1.036 RESID 239 (P): ----- -0.104 ----- 0.350 -0.462 ----- RESID 240 (S): -1.842 -0.075 -2.271 -0.248 ----- 1.081 RESID 241 (C): 5.776 -0.254 1.421 2.233 2.627 -1.165 RESID 242 (L): 2.535 -0.360 2.929 1.092 -0.494 -0.028 RESID 243 (K): -3.181 -0.232 1.375 -0.225 -1.057 0.024 RESID 244 (F): -0.900 0.373 0.559 -2.829 -1.329 -0.646 RESID 245 (S): 4.362 -0.136 5.721 1.227 -2.012 0.267 RESID 246 (P): ----- 0.067 -2.301 0.507 -0.237 ----- RESID 247 (E): -1.452 -0.129 -3.980 0.917 -0.266 -0.021 RESID 248 (L): 4.336 -0.048 -4.062 0.345 0.412 -0.168 RESID 249 (T): -0.239 0.199 1.524 0.981 -0.679 -0.595 RESID 250 (V): -2.405 -0.542 -2.327 2.024 0.685 -0.134 RESID 251 (R): -1.339 -0.169 -4.901 1.317 -0.645 -0.818 RESID 252 (V): -2.827 -0.099 -2.579 -0.934 -0.989 0.089 RESID 253 (K): -2.256 0.032 -0.339 0.036 0.033 -0.086 RESID 254 (A): 0.234 -0.025 0.324 0.002 0.162 -0.175 RESID 255 (L): 1.601 -0.175 2.856 -0.787 -0.463 -0.033 RESID 256 (R): ----- 0.147 3.589 -1.291 -1.140 ----- RESID 257 (W): 4.760 -0.322 4.329 2.006 -1.827 0.025 RESID 258 (Q): 0.081 0.943 5.984 -0.998 1.304 0.120 RESID 259 (C): 2.467 0.039 1.513 -0.762 3.002 0.867 RESID 260 (I): -3.487 0.013 1.207 -0.056 0.036 -0.155 RESID 261 (E): 2.222 -0.033 -2.142 0.193 0.396 -0.010 RESID 262 (C): 4.894 -0.529 2.652 2.664 3.298 0.254 RESID 263 (K): -4.524 -0.431 1.267 -0.512 -0.567 -0.873 RESID 264 (T): 3.555 -0.178 7.655 -0.996 -0.221 0.311 RESID 265 (C): 5.735 -0.642 -0.684 -0.176 3.328 0.131 RESID 266 (S): 4.204 -0.231 5.089 3.443 1.441 0.933 RESID 267 (S): 0.745 0.412 2.648 -1.661 0.379 1.283 RESID 268 (C): 3.935 -0.305 ----- 1.168 1.784 0.222 RESID 269 (R): -1.213 -0.034 3.449 -0.462 0.448 -0.098 RESID 270 (D): 2.356 -0.169 1.784 1.334 -2.051 -0.121 RESID 271 (Q): 3.302 -0.406 0.968 1.697 -2.323 0.271 RESID 272 (G): 0.436 ----- 4.744 0.967 ----- 0.392 RESID 273 (K): -2.826 0.508 -1.655 -2.155 0.333 -0.800 RESID 274 (N): ----- 0.027 0.965 -2.180 0.942 ----- RESID 275 (A): 4.755 0.030 -3.223 -1.809 0.239 -0.072 RESID 276 (D): 2.328 -0.091 0.414 -0.446 -0.289 0.423 RESID 277 (N): -0.378 -0.103 4.686 -0.126 -1.006 0.474 RESID 278 (M): 2.992 -0.038 4.172 -0.155 1.306 0.450 RESID 279 (L): 2.323 0.052 2.720 -0.198 1.406 0.163 RESID 280 (F): -3.576 0.815 1.834 -0.147 1.512 0.275 RESID 281 (C): 0.054 -0.081 -1.122 0.930 2.225 0.700 RESID 282 (D): 5.314 -0.094 2.098 1.674 1.467 0.611 RESID 283 (S): 4.062 -0.023 3.530 -0.149 -1.429 2.006 RESID 284 (C): 5.450 -0.114 5.866 1.622 4.048 0.562 RESID 285 (D): 1.001 0.213 3.127 1.497 4.975 -0.074 RESID 286 (R): 0.972 -0.511 0.977 3.560 0.362 1.391 RESID 287 (G): -4.269 ----- 8.331 -0.474 ----- 0.507 RESID 288 (F): -3.668 0.739 2.319 -0.749 1.342 -0.067 RESID 289 (H): -1.133 0.201 -1.544 0.406 -0.668 0.278 RESID 290 (M): 2.687 -0.115 -2.865 0.887 -0.198 -0.036 RESID 291 (E): -1.967 0.069 -1.346 -0.349 -0.942 1.168 RESID 292 (C): 0.725 -0.086 1.994 0.336 4.627 -0.593 RESID 293 (C): -0.698 -0.117 7.770 0.418 0.500 -1.088 RESID 294 (D): -3.730 -0.117 ----- -1.238 -0.981 -0.575 RESID 295 (P): ----- 0.548 ----- 0.412 1.666 ----- RESID 296 (P): ----- -0.225 -0.300 0.135 -0.360 ----- RESID 297 (L): -0.484 0.232 -1.447 -1.535 1.827 -0.484 RESID 298 (T): ----- -0.099 5.212 -0.813 -0.290 ----- RESID 299 (R): 0.019 -0.108 4.146 -0.886 1.579 -0.220 RESID 300 (M): 2.238 -0.048 3.965 -0.702 -1.188 0.229 RESID 301 (P): ----- -0.021 0.948 -0.139 0.375 ----- RESID 302 (K): -4.505 0.123 -0.941 -0.941 0.908 -0.071 RESID 303 (G): -2.311 ----- 6.824 -0.201 ----- 0.078 RESID 304 (M): -0.594 -0.293 2.171 1.267 -0.198 -0.012 RESID 305 (W): 2.009 -0.378 6.906 3.163 -1.158 0.796 RESID 306 (I): 0.720 0.636 3.421 0.034 -1.016 -0.617 RESID 307 (C): 10.623 -0.499 2.896 2.068 4.198 1.403 RESID 308 (Q): -6.534 0.081 0.270 -1.607 -0.193 -0.456 RESID 309 (I): 6.508 0.006 -2.259 0.864 -0.219 1.353 RESID 310 (C): 6.268 -0.579 ----- 3.709 0.800 0.703 RESID 311 (R): -0.132 -0.360 ----- 0.242 -0.533 -0.064 RESID 312 (P): ----- -0.190 0.061 0.832 -0.571 ----- DATA CS_STAT_INFO N RMS: 3.319 ppm Count: 95 Average Difference: -0.710 +/- 3.260 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 112 Average Difference: 0.035 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 3.613 ppm Count: 99 Average Difference: -1.943 +/- 3.062 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 106 Average Difference: -0.205 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.632 ppm Count: 99 Average Difference: -0.462 +/- 1.573 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 95 Average Difference: -0.169 +/- 0.636 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.521 -0.111 RESID 207 (P): C 178.375 178.375 176.693 1.682 RESID 207 (P): CA 63.767 63.767 62.837 0.930 RESID 207 (P): CB 30.886 30.886 29.957 0.929 RESID 208 (I): N 117.219 117.219 116.931 0.288 RESID 208 (I): HA 4.536 4.536 4.460 0.076 RESID 208 (I): C 179.146 179.146 174.261 4.885 RESID 208 (I): CA 58.339 58.339 59.179 -0.840 RESID 208 (I): CB 42.331 42.331 40.449 1.883 RESID 208 (I): H 7.432 7.432 7.962 -0.530 RESID 209 (C): N 125.214 125.214 119.923 5.291 RESID 209 (C): HA 3.977 3.977 5.208 -1.231 RESID 209 (C): C 176.563 176.563 176.015 0.548 RESID 209 (C): CA 57.732 57.732 57.126 0.606 RESID 209 (C): CB 30.994 30.994 29.003 1.991 RESID 209 (C): H 8.649 8.649 7.845 0.804 RESID 210 (S): N 125.162 125.162 122.616 2.546 RESID 210 (S): HA 4.033 4.033 4.303 -0.270 RESID 210 (S): C 179.627 179.627 174.919 4.708 RESID 210 (S): CA 61.188 61.188 60.797 0.391 RESID 210 (S): CB 63.246 63.246 63.186 0.060 RESID 210 (S): H 9.038 9.038 8.597 0.441 RESID 211 (F): N 120.857 120.857 119.702 1.155 RESID 211 (F): HA 4.402 4.402 4.539 -0.137 RESID 211 (F): C 176.944 176.944 176.615 0.329 RESID 211 (F): CA 60.438 60.438 60.081 0.357 RESID 211 (F): CB 40.057 40.057 39.523 0.534 RESID 211 (F): H 8.909 8.909 7.847 1.062 RESID 212 (C): N 116.889 116.889 114.150 2.739 RESID 212 (C): HA 4.950 4.950 4.931 0.019 RESID 212 (C): C 177.348 177.348 174.954 2.394 RESID 212 (C): CA 58.542 58.542 57.599 0.943 RESID 212 (C): CB 32.484 32.484 29.399 3.085 RESID 212 (C): H 8.193 8.193 7.743 0.450 RESID 213 (L): N 119.860 119.860 119.808 0.052 RESID 213 (L): HA 4.291 4.291 4.108 0.183 RESID 213 (L): C 177.769 177.769 176.338 1.431 RESID 213 (L): CA 57.071 57.071 55.689 1.382 RESID 213 (L): CB 38.065 38.065 39.320 -1.255 RESID 213 (L): H 8.078 8.078 8.179 -0.101 RESID 214 (G): N 110.164 110.164 105.860 4.304 RESID 214 (G): C 179.682 179.682 173.838 5.844 RESID 214 (G): CA 43.393 43.393 43.801 -0.408 RESID 214 (G): H 9.083 9.083 7.542 1.541 RESID 215 (T): N 107.402 107.402 112.541 -5.139 RESID 215 (T): HA 4.911 4.911 4.708 0.203 RESID 215 (T): C 175.798 175.798 176.817 -1.019 RESID 215 (T): CA 60.287 60.287 60.453 -0.166 RESID 215 (T): CB 72.952 72.952 70.940 2.012 RESID 215 (T): H 7.886 7.886 8.001 -0.115 RESID 216 (K): N 120.544 120.544 118.635 1.909 RESID 216 (K): HA 4.940 4.940 4.338 0.602 RESID 216 (K): C 176.739 176.739 178.453 -1.714 RESID 216 (K): CA 57.260 57.260 59.414 -2.154 RESID 216 (K): CB 31.418 31.418 31.760 -0.342 RESID 216 (K): H 9.323 9.323 8.459 0.864 RESID 217 (E): N 117.960 117.960 116.402 1.558 RESID 217 (E): HA 4.178 4.178 4.358 -0.180 RESID 217 (E): C 177.263 177.263 176.366 0.897 RESID 217 (E): CA 57.289 57.289 57.052 0.237 RESID 217 (E): CB 30.212 30.212 30.267 -0.055 RESID 217 (E): H 8.030 8.030 7.795 0.235 RESID 218 (Q): N 117.536 117.536 118.409 -0.873 RESID 218 (Q): HA 3.930 3.930 4.496 -0.566 RESID 218 (Q): C 180.738 180.738 173.799 6.939 RESID 218 (Q): CA 55.303 55.303 55.045 0.258 RESID 218 (Q): CB 32.489 32.489 31.367 1.122 RESID 218 (Q): H 7.298 7.298 7.778 -0.480 RESID 219 (N): N 124.282 124.282 120.696 3.586 RESID 219 (N): HA 4.116 4.116 4.395 -0.279 RESID 219 (N): C 175.692 175.692 177.053 -1.361 RESID 219 (N): CA 51.233 51.233 51.295 -0.062 RESID 219 (N): CB 36.346 36.346 39.974 -3.627 RESID 219 (N): H 8.693 8.693 8.610 0.083 RESID 220 (R): N 119.114 119.114 119.644 -0.530 RESID 220 (R): HA 3.984 3.984 3.987 -0.003 RESID 220 (R): C 175.619 175.619 176.078 -0.459 RESID 220 (R): CA 59.703 59.703 59.307 0.396 RESID 220 (R): CB 29.998 29.998 30.369 -0.371 RESID 220 (R): H 8.074 8.074 8.755 -0.681 RESID 221 (E): N 116.768 116.768 116.895 -0.127 RESID 221 (E): HA 4.330 4.330 4.402 -0.072 RESID 221 (E): C 178.806 178.806 175.400 3.406 RESID 221 (E): CA 55.302 55.302 55.526 -0.224 RESID 221 (E): CB 29.462 29.462 28.557 0.905 RESID 221 (E): H 7.479 7.479 7.798 -0.319 RESID 222 (K): N 113.528 113.528 116.777 -3.249 RESID 222 (K): HA 3.504 3.504 3.907 -0.403 RESID 222 (K): C 178.780 178.780 175.177 3.603 RESID 222 (K): CA 56.933 56.933 57.786 -0.853 RESID 222 (K): CB 28.448 28.448 30.720 -2.272 RESID 222 (K): H 8.141 8.141 8.109 0.032 RESID 223 (K): N 118.859 118.859 120.586 -1.727 RESID 223 (K): HA 4.772 4.772 4.531 0.241 RESID 223 (K): C 180.241 180.241 174.748 5.493 RESID 223 (K): CA 53.025 53.025 53.027 -0.002 RESID 223 (K): CB 33.783 33.783 33.269 0.514 RESID 223 (K): H 7.704 7.704 7.785 -0.081 RESID 224 (P): HA 4.170 4.170 4.389 -0.219 RESID 224 (P): CA 63.143 63.143 63.542 -0.399 RESID 224 (P): CB 31.879 31.879 32.027 -0.148 RESID 225 (E): N 124.417 124.417 124.234 0.183 RESID 225 (E): HA 4.099 4.099 4.404 -0.305 RESID 225 (E): C 180.423 180.423 174.711 5.712 RESID 225 (E): CA 56.664 56.664 55.633 1.031 RESID 225 (E): CB 31.525 31.525 32.303 -0.778 RESID 225 (E): H 8.153 8.153 9.006 -0.853 RESID 226 (E): N 124.253 124.253 125.620 -1.367 RESID 226 (E): HA 4.095 4.095 4.181 -0.086 RESID 226 (E): C 178.924 178.924 174.911 4.013 RESID 226 (E): CA 56.785 56.785 57.837 -1.052 RESID 226 (E): CB 30.105 30.105 30.261 -0.156 RESID 226 (E): H 8.331 8.331 8.643 -0.312 RESID 227 (L): N 116.619 116.619 120.845 -4.226 RESID 227 (L): HA 4.407 4.407 4.436 -0.029 RESID 227 (L): C 175.875 175.875 176.758 -0.883 RESID 227 (L): CA 53.774 53.774 53.748 0.026 RESID 227 (L): CB 43.487 43.487 43.278 0.209 RESID 227 (L): H 8.134 8.134 8.051 0.083 RESID 228 (I): N 121.137 121.137 121.765 -0.628 RESID 228 (I): HA 4.328 4.328 4.004 0.324 RESID 228 (I): C 178.208 178.208 175.584 2.624 RESID 228 (I): CA 59.563 59.563 61.246 -1.683 RESID 228 (I): CB 38.786 38.786 37.216 1.570 RESID 228 (I): H 8.532 8.532 8.251 0.281 RESID 229 (S): N 118.669 118.669 123.785 -5.116 RESID 229 (S): HA 5.441 5.441 4.760 0.681 RESID 229 (S): C 180.829 180.829 173.669 7.160 RESID 229 (S): CA 57.125 57.125 57.578 -0.453 RESID 229 (S): CB 65.532 65.532 64.059 1.473 RESID 229 (S): H 8.551 8.551 8.444 0.107 RESID 230 (C): N 127.734 127.734 126.031 1.703 RESID 230 (C): HA 4.395 4.395 4.623 -0.228 RESID 230 (C): C 175.619 175.619 175.937 -0.318 RESID 230 (C): CA 59.416 59.416 59.090 0.326 RESID 230 (C): CB 30.642 30.642 28.296 2.346 RESID 230 (C): H 9.173 9.173 8.597 0.576 RESID 231 (A): N 134.201 134.201 130.790 3.411 RESID 231 (A): HA 4.107 4.107 4.356 -0.249 RESID 231 (A): C 176.556 176.556 177.081 -0.525 RESID 231 (A): CA 54.665 54.665 53.213 1.452 RESID 231 (A): CB 19.545 19.545 18.511 1.034 RESID 231 (A): H 9.264 9.264 8.933 0.331 RESID 232 (D): N 118.648 118.648 117.521 1.127 RESID 232 (D): HA 4.833 4.833 4.735 0.098 RESID 232 (D): C 176.623 176.623 177.041 -0.418 RESID 232 (D): CA 56.777 56.777 56.050 0.727 RESID 232 (D): CB 43.468 43.468 42.572 0.896 RESID 232 (D): H 8.878 8.878 7.678 1.200 RESID 233 (C): N 119.116 119.116 115.800 3.316 RESID 233 (C): HA 4.907 4.907 5.013 -0.106 RESID 233 (C): C 176.778 176.778 176.344 0.434 RESID 233 (C): CA 59.007 59.007 57.697 1.310 RESID 233 (C): CB 32.707 32.707 30.427 2.280 RESID 233 (C): H 8.462 8.462 7.750 0.712 RESID 234 (G): N 111.890 111.890 110.499 1.391 RESID 234 (G): C 180.408 180.408 174.666 5.742 RESID 234 (G): CA 46.126 46.126 44.831 1.295 RESID 234 (G): H 7.611 7.611 7.935 -0.324 RESID 235 (N): N 122.613 122.613 122.723 -0.110 RESID 235 (N): HA 4.658 4.658 4.525 0.133 RESID 235 (N): C 177.177 177.177 175.052 2.125 RESID 235 (N): CA 54.845 54.845 54.638 0.207 RESID 235 (N): CB 39.021 39.021 38.315 0.706 RESID 235 (N): H 9.045 9.045 7.922 1.123 RESID 236 (S): N 118.377 118.377 120.124 -1.747 RESID 236 (S): HA 6.012 6.012 5.650 0.362 RESID 236 (S): C 180.053 180.053 173.691 6.362 RESID 236 (S): CA 57.368 57.368 56.990 0.378 RESID 236 (S): CB 66.815 66.815 66.787 0.028 RESID 236 (S): H 8.878 8.878 8.373 0.505 RESID 237 (G): N 106.459 106.459 107.234 -0.775 RESID 237 (G): C 180.702 180.702 172.173 8.529 RESID 237 (G): CA 44.835 44.835 45.016 -0.181 RESID 237 (G): H 8.899 8.899 8.168 0.731 RESID 238 (H): N 124.158 124.158 121.927 2.231 RESID 238 (H): HA 4.979 4.979 4.523 0.456 RESID 238 (H): C 178.842 178.842 174.770 4.072 RESID 238 (H): CA 56.387 56.387 56.330 0.057 RESID 238 (H): CB 30.567 30.567 29.454 1.113 RESID 238 (H): H 8.758 8.758 7.720 1.038 RESID 239 (P): HA 3.645 3.645 3.807 -0.162 RESID 239 (P): CA 66.598 66.598 65.847 0.751 RESID 239 (P): CB 31.311 31.311 31.767 -0.456 RESID 240 (S): N 112.141 112.141 113.933 -1.792 RESID 240 (S): HA 4.080 4.080 4.169 -0.089 RESID 240 (S): C 174.410 174.410 176.075 -1.665 RESID 240 (S): CA 61.053 61.053 61.813 -0.760 RESID 240 (S): H 9.455 9.455 7.965 1.490 RESID 241 (C): N 125.662 125.662 120.110 5.552 RESID 241 (C): HA 3.916 3.916 4.164 -0.248 RESID 241 (C): C 177.170 177.170 175.701 1.469 RESID 241 (C): CA 63.436 63.436 61.566 1.870 RESID 241 (C): CB 29.452 29.452 26.615 2.837 RESID 241 (C): H 7.098 7.098 8.106 -1.008 RESID 242 (L): N 119.600 119.600 117.380 2.220 RESID 242 (L): HA 3.254 3.254 3.751 -0.497 RESID 242 (L): C 178.690 178.690 176.282 2.408 RESID 242 (L): CA 55.586 55.586 55.342 0.244 RESID 242 (L): CB 41.140 41.140 42.297 -1.157 RESID 242 (L): H 7.540 7.540 7.925 -0.385 RESID 243 (K): N 111.997 111.997 114.252 -2.255 RESID 243 (K): HA 3.681 3.681 3.969 -0.288 RESID 243 (K): C 177.204 177.204 175.694 1.510 RESID 243 (K): CA 56.885 56.885 56.910 -0.025 RESID 243 (K): CB 28.150 28.150 28.892 -0.743 RESID 243 (K): H 7.341 7.341 7.522 -0.181 RESID 244 (F): N 118.379 118.379 118.782 -0.403 RESID 244 (F): HA 4.912 4.912 4.519 0.393 RESID 244 (F): C 176.599 176.599 176.411 0.188 RESID 244 (F): CA 53.419 53.419 57.015 -3.596 RESID 244 (F): CB 38.367 38.367 39.960 -1.593 RESID 244 (F): H 7.799 7.799 8.377 -0.578 RESID 245 (S): N 120.314 120.314 120.191 0.123 RESID 245 (S): HA 4.694 4.694 4.740 -0.046 RESID 245 (S): C 179.449 179.449 174.035 5.414 RESID 245 (S): CA 56.382 56.382 56.465 -0.083 RESID 245 (S): CB 62.474 62.474 63.099 -0.625 RESID 245 (S): H 8.507 8.507 8.646 -0.139 RESID 246 (P): HA 4.237 4.237 4.159 0.078 RESID 246 (P): C 175.720 175.720 178.651 -2.931 RESID 246 (P): CA 66.068 66.068 65.864 0.204 RESID 246 (P): CB 31.676 31.676 31.635 0.041 RESID 247 (E): N 116.661 116.661 116.181 0.480 RESID 247 (E): HA 3.947 3.947 4.152 -0.205 RESID 247 (E): C 174.525 174.525 178.774 -4.249 RESID 247 (E): CA 60.126 60.126 59.129 0.997 RESID 247 (E): CB 28.702 28.702 29.024 -0.322 RESID 247 (E): H 8.670 8.670 8.856 -0.186 RESID 248 (L): N 123.718 123.718 122.052 1.666 RESID 248 (L): HA 4.034 4.034 4.503 -0.469 RESID 248 (L): C 175.452 175.452 179.031 -3.579 RESID 248 (L): CA 57.924 57.924 57.462 0.462 RESID 248 (L): CB 41.611 41.611 41.748 -0.137 RESID 248 (L): H 7.775 7.775 7.511 0.264 RESID 249 (T): N 115.509 115.509 116.540 -1.031 RESID 249 (T): HA 4.284 4.284 4.066 0.218 RESID 249 (T): C 178.469 178.469 176.958 1.511 RESID 249 (T): CA 68.032 68.032 68.162 -0.130 RESID 249 (T): CB 67.965 67.965 68.652 -0.687 RESID 249 (T): H 8.117 8.117 8.707 -0.590 RESID 250 (V): N 117.059 117.059 120.765 -3.706 RESID 250 (V): HA 3.495 3.495 3.759 -0.264 RESID 250 (V): C 175.032 175.032 177.467 -2.435 RESID 250 (V): CA 66.232 66.232 65.762 0.470 RESID 250 (V): CB 31.938 31.938 31.723 0.215 RESID 250 (V): H 7.192 7.192 7.427 -0.235 RESID 251 (R): N 119.052 119.052 120.450 -1.398 RESID 251 (R): HA 4.032 4.032 4.121 -0.089 RESID 251 (R): C 173.623 173.623 177.931 -4.308 RESID 251 (R): CA 59.080 59.080 58.884 0.196 RESID 251 (R): CB 29.660 29.660 30.263 -0.603 RESID 251 (R): H 7.274 7.274 8.035 -0.761 RESID 252 (V): N 115.485 115.485 117.600 -2.115 RESID 252 (V): HA 3.788 3.788 4.071 -0.283 RESID 252 (V): C 175.012 175.012 177.888 -2.876 RESID 252 (V): CA 65.351 65.351 65.143 0.208 RESID 252 (V): CB 31.125 31.125 32.036 -0.911 RESID 252 (V): H 8.594 8.594 8.409 0.185 RESID 253 (K): N 118.099 118.099 120.404 -2.305 RESID 253 (K): HA 4.053 4.053 4.096 -0.043 RESID 253 (K): C 176.505 176.505 177.403 -0.898 RESID 253 (K): CA 58.822 58.822 58.900 -0.078 RESID 253 (K): CB 32.331 32.331 32.110 0.221 RESID 253 (K): H 7.561 7.561 7.728 -0.167 RESID 254 (A): N 119.885 119.885 119.475 0.410 RESID 254 (A): HA 4.564 4.564 4.493 0.071 RESID 254 (A): C 177.019 177.019 176.716 0.303 RESID 254 (A): CA 51.498 51.498 52.270 -0.772 RESID 254 (A): CB 19.538 19.538 19.661 -0.123 RESID 254 (A): H 7.312 7.312 7.931 -0.619 RESID 255 (L): N 119.729 119.729 118.309 1.420 RESID 255 (L): HA 4.700 4.700 4.752 -0.052 RESID 255 (L): C 177.988 177.988 176.079 1.909 RESID 255 (L): CA 53.270 53.270 52.871 0.399 RESID 255 (L): CB 44.412 44.412 45.499 -1.087 RESID 255 (L): H 7.573 7.573 7.534 0.039 RESID 256 (R): HA 4.452 4.452 4.272 0.180 RESID 256 (R): C 178.852 178.852 175.582 3.270 RESID 256 (R): CA 55.286 55.286 56.384 -1.098 RESID 256 (R): CB 28.297 28.297 29.603 -1.306 RESID 257 (W): N 131.839 131.839 126.566 5.273 RESID 257 (W): HA 4.428 4.428 4.616 -0.188 RESID 257 (W): C 179.085 179.085 174.785 4.300 RESID 257 (W): CA 59.359 59.359 58.195 1.164 RESID 257 (W): CB 29.381 29.381 30.907 -1.526 RESID 257 (W): H 8.516 8.516 8.174 0.342 RESID 258 (Q): N 124.273 124.273 125.253 -0.980 RESID 258 (Q): HA 5.153 5.153 4.247 0.906 RESID 258 (Q): C 180.123 180.123 173.883 6.240 RESID 258 (Q): CA 52.232 52.232 53.584 -1.352 RESID 258 (Q): CB 33.268 33.268 31.413 1.855 RESID 258 (Q): H 7.617 7.617 7.687 -0.070 RESID 259 (C): N 121.865 121.865 120.022 1.843 RESID 259 (C): HA 3.856 3.856 3.726 0.130 RESID 259 (C): C 177.759 177.759 176.230 1.529 RESID 259 (C): CA 57.285 57.285 57.453 -0.168 RESID 259 (C): CB 30.907 30.907 28.498 2.409 RESID 259 (C): H 8.867 8.867 8.002 0.865 RESID 260 (I): N 116.777 116.777 119.750 -2.973 RESID 260 (I): HA 3.658 3.658 3.457 0.201 RESID 260 (I): C 177.086 177.086 175.727 1.359 RESID 260 (I): CA 63.631 63.631 64.350 -0.719 RESID 260 (I): CB 38.314 38.314 38.291 0.023 RESID 260 (I): H 8.394 8.394 8.378 0.016 RESID 261 (E): N 120.777 120.777 117.094 3.683 RESID 261 (E): HA 4.091 4.091 4.167 -0.076 RESID 261 (E): C 175.124 175.124 176.660 -1.536 RESID 261 (E): CA 58.624 58.624 58.080 0.544 RESID 261 (E): CB 29.914 29.914 30.059 -0.145 RESID 261 (E): H 8.004 8.004 7.658 0.346 RESID 262 (C): N 121.331 121.331 116.859 4.472 RESID 262 (C): HA 3.894 3.894 4.486 -0.592 RESID 262 (C): C 178.151 178.151 175.610 2.541 RESID 262 (C): CA 61.122 61.122 58.586 2.537 RESID 262 (C): CB 31.166 31.166 27.964 3.202 RESID 262 (C): H 7.709 7.709 7.309 0.400 RESID 263 (K): N 118.419 118.419 122.472 -4.053 RESID 263 (K): HA 3.388 3.388 3.930 -0.542 RESID 263 (K): C 177.499 177.499 176.274 1.225 RESID 263 (K): CA 57.211 57.211 57.930 -0.719 RESID 263 (K): CB 31.819 31.819 32.883 -1.064 RESID 263 (K): H 7.389 7.389 8.404 -1.015 RESID 264 (T): N 117.564 117.564 113.453 4.111 RESID 264 (T): HA 4.389 4.389 4.487 -0.098 RESID 264 (T): C 180.560 180.560 172.699 7.861 RESID 264 (T): CA 58.624 58.624 60.325 -1.701 RESID 264 (T): CB 71.649 71.649 71.758 -0.109 RESID 264 (T): H 7.894 7.894 7.884 0.010 RESID 265 (C): N 125.216 125.216 119.409 5.807 RESID 265 (C): HA 3.909 3.909 4.755 -0.846 RESID 265 (C): C 175.325 175.325 176.108 -0.783 RESID 265 (C): CA 58.449 58.449 58.090 0.359 RESID 265 (C): CB 30.989 30.989 27.976 3.013 RESID 265 (C): H 8.658 8.658 8.245 0.413 RESID 266 (S): N 125.110 125.110 121.348 3.762 RESID 266 (S): HA 4.088 4.088 4.386 -0.298 RESID 266 (S): C 179.926 179.926 175.107 4.819 RESID 266 (S): CA 62.317 62.317 59.644 2.673 RESID 266 (S): CB 64.532 64.532 63.071 1.461 RESID 266 (S): H 8.606 8.606 7.672 0.934 RESID 267 (S): N 117.213 117.213 117.146 0.067 RESID 267 (S): HA 4.789 4.789 4.424 0.365 RESID 267 (S): C 178.673 178.673 175.798 2.875 RESID 267 (S): CA 59.413 59.413 60.764 -1.351 RESID 267 (S): CB 64.262 64.262 63.564 0.698 RESID 267 (S): H 8.711 8.711 7.471 1.240 RESID 268 (C): N 119.141 119.141 116.251 2.890 RESID 268 (C): HA 4.379 4.379 4.676 -0.297 RESID 268 (C): CA 59.273 59.273 58.320 0.953 RESID 268 (C): CB 30.931 30.931 28.877 2.054 RESID 268 (C): H 8.218 8.218 8.111 0.107 RESID 269 (R): N 120.652 120.652 120.837 -0.185 RESID 269 (R): HA 4.103 4.103 4.070 0.033 RESID 269 (R): C 178.452 178.452 174.315 4.137 RESID 269 (R): CA 56.760 56.760 57.208 -0.448 RESID 269 (R): CB 27.905 27.905 27.714 0.191 RESID 269 (R): H 7.933 7.933 8.000 -0.067 RESID 270 (D): N 120.976 120.976 120.533 0.443 RESID 270 (D): HA 4.778 4.778 4.938 -0.160 RESID 270 (D): C 176.416 176.416 174.816 1.600 RESID 270 (D): CA 54.013 54.013 52.959 1.054 RESID 270 (D): CB 42.466 42.466 44.799 -2.333 RESID 270 (D): H 8.327 8.327 8.256 0.071 RESID 271 (Q): N 123.917 123.917 119.455 4.462 RESID 271 (Q): HA 4.241 4.241 4.670 -0.429 RESID 271 (Q): C 176.734 176.734 175.643 1.091 RESID 271 (Q): CA 56.684 56.684 55.150 1.534 RESID 271 (Q): CB 29.126 29.126 31.212 -2.086 RESID 271 (Q): H 8.799 8.799 8.567 0.232 RESID 272 (G): N 108.773 108.773 108.174 0.599 RESID 272 (G): C 179.239 179.239 174.589 4.650 RESID 272 (G): CA 45.611 45.611 44.600 1.011 RESID 272 (G): H 8.668 8.668 8.326 0.342 RESID 273 (K): N 120.537 120.537 122.363 -1.826 RESID 273 (K): HA 4.752 4.752 4.307 0.445 RESID 273 (K): C 177.129 177.129 178.651 -1.522 RESID 273 (K): CA 55.910 55.910 58.135 -2.225 RESID 273 (K): CB 32.762 32.762 32.617 0.145 RESID 273 (K): H 7.737 7.737 8.560 -0.823 RESID 274 (N): HA 4.554 4.554 4.475 0.079 RESID 274 (N): C 178.244 178.244 177.136 1.108 RESID 274 (N): CA 53.598 53.598 55.438 -1.840 RESID 274 (N): CB 38.361 38.361 37.709 0.652 RESID 275 (A): N 125.026 125.026 119.843 5.183 RESID 275 (A): HA 4.346 4.346 4.468 -0.122 RESID 275 (A): C 175.867 175.867 179.314 -3.447 RESID 275 (A): CA 52.631 52.631 54.335 -1.704 RESID 275 (A): CB 18.932 18.932 18.485 0.447 RESID 275 (A): H 8.436 8.436 8.324 0.112 RESID 276 (D): N 119.041 119.041 116.835 2.206 RESID 276 (D): HA 4.486 4.486 4.557 -0.071 RESID 276 (D): C 177.148 177.148 176.784 0.364 RESID 276 (D): CA 55.237 55.237 55.899 -0.662 RESID 276 (D): CB 40.461 40.461 40.584 -0.123 RESID 276 (D): H 8.329 8.329 7.901 0.428 RESID 277 (N): N 116.150 116.150 116.764 -0.614 RESID 277 (N): HA 4.708 4.708 4.774 -0.066 RESID 277 (N): C 179.306 179.306 174.622 4.684 RESID 277 (N): CA 52.664 52.664 53.359 -0.695 RESID 277 (N): CB 38.477 38.477 39.280 -0.803 RESID 277 (N): H 8.300 8.300 7.700 0.600 RESID 278 (M): N 119.303 119.303 118.188 1.115 RESID 278 (M): HA 4.386 4.386 4.248 0.138 RESID 278 (M): C 179.724 179.724 175.446 4.278 RESID 278 (M): CA 55.470 55.470 56.347 -0.877 RESID 278 (M): CB 34.682 34.682 34.014 0.668 RESID 278 (M): H 7.618 7.618 7.272 0.346 RESID 279 (L): N 125.212 125.212 119.780 5.432 RESID 279 (L): HA 4.102 4.102 4.077 0.025 RESID 279 (L): C 178.970 178.970 175.240 3.730 RESID 279 (L): CA 53.491 53.491 52.910 0.581 RESID 279 (L): CB 43.629 43.629 44.289 -0.660 RESID 279 (L): H 8.360 8.360 8.383 -0.023 RESID 280 (F): N 117.908 117.908 120.759 -2.851 RESID 280 (F): HA 5.669 5.669 4.914 0.755 RESID 280 (F): C 177.956 177.956 175.896 2.060 RESID 280 (F): CA 55.228 55.228 55.401 -0.173 RESID 280 (F): CB 40.577 40.577 39.196 1.381 RESID 280 (F): H 8.196 8.196 7.895 0.301 RESID 281 (C): N 125.155 125.155 125.218 -0.063 RESID 281 (C): HA 4.776 4.776 4.853 -0.077 RESID 281 (C): C 174.789 174.789 175.990 -1.201 RESID 281 (C): CA 59.909 59.909 58.863 1.046 RESID 281 (C): CB 31.958 31.958 29.582 2.376 RESID 281 (C): H 9.346 9.346 8.664 0.682 RESID 282 (D): N 131.735 131.735 127.591 4.144 RESID 282 (D): HA 4.620 4.620 4.649 -0.029 RESID 282 (D): C 178.276 178.276 176.941 1.335 RESID 282 (D): CA 57.913 57.913 56.839 1.074 RESID 282 (D): CB 42.929 42.929 41.267 1.663 RESID 282 (D): H 9.475 9.475 9.064 0.411 RESID 283 (S): N 116.429 116.429 113.125 3.304 RESID 283 (S): HA 4.612 4.612 4.577 0.035 RESID 283 (S): C 178.316 178.316 174.883 3.433 RESID 283 (S): CA 59.403 59.403 61.459 -2.056 RESID 283 (S): CB 63.466 63.466 64.684 -1.218 RESID 283 (S): H 9.715 9.715 7.781 1.934 RESID 284 (C): N 118.698 118.698 112.635 6.063 RESID 284 (C): HA 4.647 4.647 4.819 -0.172 RESID 284 (C): C 179.797 179.797 174.190 5.607 RESID 284 (C): CA 58.682 58.682 57.344 1.338 RESID 284 (C): CB 33.336 33.336 30.093 3.243 RESID 284 (C): H 8.070 8.070 7.590 0.480 RESID 285 (D): N 120.561 120.561 120.445 0.116 RESID 285 (D): HA 4.755 4.755 4.580 0.175 RESID 285 (D): C 178.127 178.127 175.164 2.963 RESID 285 (D): CA 57.283 57.283 55.948 1.335 RESID 285 (D): CB 45.137 45.137 40.280 4.857 RESID 285 (D): H 8.112 8.112 8.357 -0.245 RESID 286 (R): N 119.824 119.824 119.552 0.272 RESID 286 (R): HA 4.041 4.041 4.515 -0.474 RESID 286 (R): C 177.351 177.351 176.412 0.939 RESID 286 (R): CA 58.666 58.666 55.755 2.911 RESID 286 (R): CB 31.591 31.591 31.233 0.358 RESID 286 (R): H 8.916 8.916 7.541 1.375 RESID 287 (G): N 106.136 106.136 110.663 -4.527 RESID 287 (G): C 181.046 181.046 172.809 8.237 RESID 287 (G): CA 44.108 44.108 44.667 -0.559 RESID 287 (G): H 9.056 9.056 8.483 0.573 RESID 288 (F): N 119.000 119.000 123.482 -4.482 RESID 288 (F): HA 5.474 5.474 4.731 0.743 RESID 288 (F): C 177.169 177.169 174.985 2.184 RESID 288 (F): CA 56.048 56.048 56.611 -0.563 RESID 288 (F): CB 44.719 44.719 42.968 1.751 RESID 288 (F): H 8.705 8.705 8.887 -0.182 RESID 289 (H): N 122.062 122.062 124.584 -2.522 RESID 289 (H): HA 4.661 4.661 4.388 0.273 RESID 289 (H): C 175.027 175.027 176.647 -1.620 RESID 289 (H): CA 58.441 58.441 58.288 0.153 RESID 289 (H): CB 30.009 30.009 30.320 -0.311 RESID 289 (H): H 8.755 8.755 8.556 0.199 RESID 290 (M): N 124.713 124.713 122.295 2.418 RESID 290 (M): HA 3.849 3.849 3.941 -0.092 RESID 290 (M): C 174.913 174.913 178.074 -3.161 RESID 290 (M): CA 61.039 61.039 60.208 0.831 RESID 290 (M): CB 32.635 32.635 32.533 0.102 RESID 290 (M): H 8.946 8.946 8.606 0.340 RESID 291 (E): N 115.775 115.775 118.230 -2.455 RESID 291 (E): HA 4.237 4.237 4.168 0.069 RESID 291 (E): C 176.818 176.818 178.462 -1.644 RESID 291 (E): CA 58.340 58.340 58.874 -0.534 RESID 291 (E): CB 28.537 28.537 29.530 -0.993 RESID 291 (E): H 9.868 9.868 8.558 1.310 RESID 292 (C): N 118.568 118.568 117.184 1.384 RESID 292 (C): HA 4.378 4.378 4.434 -0.056 RESID 292 (C): C 177.626 177.626 176.339 1.287 RESID 292 (C): CA 60.264 60.264 60.122 0.142 RESID 292 (C): CB 30.836 30.836 26.146 4.689 RESID 292 (C): H 7.795 7.795 8.451 -0.656 RESID 293 (C): N 119.120 119.120 122.076 -2.956 RESID 293 (C): HA 4.213 4.213 4.494 -0.281 RESID 293 (C): C 181.398 181.398 173.427 7.971 RESID 293 (C): CA 61.151 61.151 61.962 -0.811 RESID 293 (C): CB 29.148 29.148 28.197 0.951 RESID 293 (C): H 6.903 6.903 8.345 -1.442 RESID 294 (D): N 119.087 119.087 124.898 -5.811 RESID 294 (D): HA 4.904 4.904 5.008 -0.104 RESID 294 (D): CA 50.151 50.151 50.807 -0.656 RESID 294 (D): CB 43.224 43.224 44.194 -0.970 RESID 294 (D): H 7.886 7.886 8.354 -0.468 RESID 295 (P): HA 5.148 5.148 4.685 0.463 RESID 295 (P): CA 62.306 62.306 61.635 0.671 RESID 295 (P): CB 32.939 32.939 31.431 1.508 RESID 296 (P): HA 4.203 4.203 4.478 -0.275 RESID 296 (P): C 176.442 176.442 177.332 -0.890 RESID 296 (P): CA 63.385 63.385 63.316 0.069 RESID 296 (P): CB 32.020 32.020 32.431 -0.411 RESID 297 (L): N 122.426 122.426 123.208 -0.782 RESID 297 (L): HA 4.633 4.633 4.344 0.289 RESID 297 (L): C 176.489 176.489 177.661 -1.172 RESID 297 (L): CA 53.747 53.747 55.716 -1.969 RESID 297 (L): CB 44.388 44.388 42.850 1.538 RESID 297 (L): H 7.748 7.748 7.958 -0.210 RESID 298 (T): HA 4.311 4.311 4.372 -0.061 RESID 298 (T): C 179.279 179.279 173.722 5.557 RESID 298 (T): CA 61.422 61.422 62.209 -0.787 RESID 298 (T): CB 69.485 69.485 69.920 -0.435 RESID 299 (R): N 119.963 119.963 120.683 -0.720 RESID 299 (R): HA 4.409 4.409 4.636 -0.227 RESID 299 (R): C 178.617 178.617 174.565 4.052 RESID 299 (R): CA 54.247 54.247 54.974 -0.727 RESID 299 (R): CB 32.795 32.795 31.468 1.327 RESID 299 (R): H 7.386 7.386 7.833 -0.447 RESID 300 (M): N 123.915 123.915 121.498 2.417 RESID 300 (M): HA 4.425 4.425 4.449 -0.024 RESID 300 (M): C 178.876 178.876 174.874 4.002 RESID 300 (M): CA 53.493 53.493 54.309 -0.816 RESID 300 (M): CB 31.377 31.377 32.472 -1.095 RESID 300 (M): H 8.747 8.747 8.441 0.306 RESID 301 (P): HA 4.413 4.413 4.428 -0.015 RESID 301 (P): C 177.053 177.053 176.374 0.679 RESID 301 (P): CA 62.852 62.852 63.089 -0.237 RESID 301 (P): CB 32.085 32.085 31.796 0.289 RESID 302 (K): N 121.496 121.496 125.771 -4.275 RESID 302 (K): HA 4.403 4.403 4.253 0.150 RESID 302 (K): C 176.428 176.428 177.645 -1.217 RESID 302 (K): CA 55.624 55.624 56.693 -1.069 RESID 302 (K): CB 32.934 32.934 31.689 1.245 RESID 302 (K): H 8.439 8.439 8.521 -0.082 RESID 303 (G): N 110.749 110.749 113.376 -2.627 RESID 303 (G): C 180.490 180.490 173.804 6.686 RESID 303 (G): CA 44.422 44.422 44.721 -0.299 RESID 303 (G): H 8.246 8.246 8.248 -0.002 RESID 304 (M): N 120.938 120.938 122.131 -1.193 RESID 304 (M): HA 4.424 4.424 4.784 -0.360 RESID 304 (M): C 177.863 177.863 175.627 2.236 RESID 304 (M): CA 56.367 56.367 55.264 1.103 RESID 304 (M): CB 33.525 33.525 34.273 -0.748 RESID 304 (M): H 8.264 8.264 8.247 0.017 RESID 305 (W): N 128.836 128.836 126.894 1.942 RESID 305 (W): HA 4.562 4.562 4.967 -0.405 RESID 305 (W): C 180.941 180.941 173.909 7.032 RESID 305 (W): CA 59.611 59.611 56.413 3.198 RESID 305 (W): CB 30.463 30.463 31.776 -1.312 RESID 305 (W): H 9.555 9.555 8.841 0.714 RESID 306 (I): N 126.194 126.194 125.209 0.985 RESID 306 (I): HA 4.768 4.768 4.082 0.686 RESID 306 (I): C 178.370 178.370 174.831 3.539 RESID 306 (I): CA 57.668 57.668 57.648 0.020 RESID 306 (I): CB 39.435 39.435 40.611 -1.176 RESID 306 (I): H 6.871 6.871 7.451 -0.580 RESID 307 (C): N 132.227 132.227 122.533 9.694 RESID 307 (C): HA 3.361 3.361 3.937 -0.576 RESID 307 (C): C 178.670 178.670 175.637 3.033 RESID 307 (C): CA 57.976 57.976 56.387 1.589 RESID 307 (C): CB 34.859 34.859 29.649 5.210 RESID 307 (C): H 9.208 9.208 7.825 1.383 RESID 308 (Q): N 113.729 113.729 121.095 -7.366 RESID 308 (Q): HA 3.946 3.946 3.871 0.075 RESID 308 (Q): C 177.272 177.272 176.270 1.002 RESID 308 (Q): CA 56.675 56.675 58.476 -1.801 RESID 308 (Q): CB 27.957 27.957 28.157 -0.200 RESID 308 (Q): H 7.881 7.881 8.506 -0.625 RESID 309 (I): N 124.882 124.882 116.494 8.388 RESID 309 (I): HA 3.832 3.832 3.941 -0.109 RESID 309 (I): C 175.190 175.190 176.722 -1.532 RESID 309 (I): CA 64.170 64.170 62.790 1.380 RESID 309 (I): CB 37.521 37.521 37.904 -0.383 RESID 309 (I): H 8.785 8.785 7.353 1.432 RESID 310 (C): N 124.112 124.112 117.332 6.780 RESID 310 (C): HA 3.759 3.759 4.422 -0.663 RESID 310 (C): CA 63.763 63.763 59.187 4.576 RESID 310 (C): CB 29.277 29.277 27.947 1.330 RESID 310 (C): H 8.145 8.145 7.255 0.890 RESID 311 (R): N 119.148 119.148 118.872 0.276 RESID 311 (R): HA 4.368 4.368 4.715 -0.347 RESID 311 (R): CA 53.726 53.726 52.826 0.900 RESID 311 (R): CB 30.758 30.758 31.035 -0.277 RESID 311 (R): H 7.926 7.926 8.223 -0.297 RESID 312 (P): HA 4.479 4.479 4.620 -0.141 RESID 312 (P): C 177.008 177.008 176.769 0.239 RESID 312 (P): CA 63.475 63.475 62.652 0.823 RESID 312 (P): CB 31.987 31.987 32.465 -0.478 N HA C CA CB H RESID 208 (I): 0.288 0.076 4.885 -0.840 1.883 -0.530 RESID 209 (C): 5.291 -1.231 0.548 0.606 1.991 0.804 RESID 210 (S): 2.546 -0.270 4.708 0.391 0.060 0.441 RESID 211 (F): 1.155 -0.137 0.329 0.357 0.534 1.062 RESID 212 (C): 2.739 0.019 2.394 0.943 3.085 0.450 RESID 213 (L): 0.052 0.183 1.431 1.382 -1.255 -0.101 RESID 214 (G): 4.304 ----- 5.844 -0.408 ----- 1.541 RESID 215 (T): -5.139 0.203 -1.019 -0.166 2.012 -0.115 RESID 216 (K): 1.909 0.602 -1.714 -2.154 -0.342 0.864 RESID 217 (E): 1.558 -0.180 0.897 0.237 -0.055 0.235 RESID 218 (Q): -0.873 -0.566 6.939 0.258 1.122 -0.480 RESID 219 (N): 3.586 -0.279 -1.361 -0.062 -3.627 0.083 RESID 220 (R): -0.530 -0.003 -0.459 0.396 -0.371 -0.681 RESID 221 (E): -0.127 -0.072 3.406 -0.224 0.905 -0.319 RESID 222 (K): -3.249 -0.403 3.603 -0.853 -2.272 0.032 RESID 223 (K): -1.727 0.241 5.493 -0.002 0.514 -0.081 RESID 224 (P): ----- -0.219 ----- -0.399 -0.148 ----- RESID 225 (E): 0.183 -0.305 5.712 1.031 -0.778 -0.853 RESID 226 (E): -1.367 -0.086 4.013 -1.052 -0.156 -0.312 RESID 227 (L): -4.226 -0.029 -0.883 0.026 0.209 0.083 RESID 228 (I): -0.628 0.324 2.624 -1.683 1.570 0.281 RESID 229 (S): -5.116 0.681 7.160 -0.453 1.473 0.107 RESID 230 (C): 1.703 -0.228 -0.318 0.326 2.346 0.576 RESID 231 (A): 3.411 -0.249 -0.525 1.452 1.034 0.331 RESID 232 (D): 1.127 0.098 -0.418 0.727 0.896 1.200 RESID 233 (C): 3.316 -0.106 0.434 1.310 2.280 0.712 RESID 234 (G): 1.391 ----- 5.742 1.295 ----- -0.324 RESID 235 (N): -0.110 0.133 2.125 0.207 0.706 1.123 RESID 236 (S): -1.747 0.362 6.362 0.378 0.028 0.505 RESID 237 (G): -0.775 ----- 8.529 -0.181 ----- 0.731 RESID 238 (H): 2.231 0.456 4.072 0.057 1.113 1.038 RESID 239 (P): ----- -0.162 ----- 0.751 -0.456 ----- RESID 240 (S): -1.792 -0.089 -1.665 -0.760 ----- 1.490 RESID 241 (C): 5.552 -0.248 1.469 1.870 2.837 -1.008 RESID 242 (L): 2.220 -0.497 2.408 0.244 -1.157 -0.385 RESID 243 (K): -2.255 -0.288 1.510 -0.025 -0.743 -0.181 RESID 244 (F): -0.403 0.393 0.188 -3.596 -1.593 -0.578 RESID 245 (S): 0.123 -0.046 5.414 -0.083 -0.625 -0.139 RESID 246 (P): ----- 0.078 -2.931 0.204 0.041 ----- RESID 247 (E): 0.480 -0.205 -4.249 0.997 -0.322 -0.186 RESID 248 (L): 1.666 -0.469 -3.579 0.462 -0.137 0.264 RESID 249 (T): -1.031 0.218 1.511 -0.130 -0.687 -0.590 RESID 250 (V): -3.706 -0.264 -2.435 0.470 0.215 -0.235 RESID 251 (R): -1.398 -0.089 -4.308 0.196 -0.603 -0.761 RESID 252 (V): -2.115 -0.283 -2.876 0.208 -0.911 0.185 RESID 253 (K): -2.305 -0.043 -0.898 -0.078 0.221 -0.167 RESID 254 (A): 0.410 0.071 0.303 -0.772 -0.123 -0.619 RESID 255 (L): 1.420 -0.052 1.909 0.399 -1.087 0.039 RESID 256 (R): ----- 0.180 3.270 -1.098 -1.306 ----- RESID 257 (W): 5.273 -0.188 4.300 1.164 -1.526 0.342 RESID 258 (Q): -0.980 0.906 6.240 -1.352 1.855 -0.070 RESID 259 (C): 1.843 0.130 1.529 -0.168 2.409 0.865 RESID 260 (I): -2.973 0.201 1.359 -0.719 0.023 0.016 RESID 261 (E): 3.683 -0.076 -1.536 0.544 -0.145 0.346 RESID 262 (C): 4.472 -0.592 2.541 2.537 3.202 0.400 RESID 263 (K): -4.053 -0.542 1.225 -0.719 -1.064 -1.015 RESID 264 (T): 4.111 -0.098 7.861 -1.701 -0.109 0.010 RESID 265 (C): 5.807 -0.846 -0.783 0.359 3.013 0.413 RESID 266 (S): 3.762 -0.298 4.819 2.673 1.461 0.934 RESID 267 (S): 0.067 0.365 2.875 -1.351 0.698 1.240 RESID 268 (C): 2.890 -0.297 ----- 0.953 2.054 0.107 RESID 269 (R): -0.185 0.033 4.137 -0.448 0.191 -0.067 RESID 270 (D): 0.443 -0.160 1.600 1.054 -2.333 0.071 RESID 271 (Q): 4.462 -0.429 1.091 1.534 -2.086 0.232 RESID 272 (G): 0.599 ----- 4.650 1.011 ----- 0.342 RESID 273 (K): -1.826 0.445 -1.522 -2.225 0.145 -0.823 RESID 274 (N): ----- 0.079 1.108 -1.840 0.652 ----- RESID 275 (A): 5.183 -0.122 -3.447 -1.704 0.447 0.112 RESID 276 (D): 2.206 -0.071 0.364 -0.662 -0.123 0.428 RESID 277 (N): -0.614 -0.066 4.684 -0.695 -0.803 0.600 RESID 278 (M): 1.115 0.138 4.278 -0.877 0.668 0.346 RESID 279 (L): 5.432 0.025 3.730 0.581 -0.660 -0.023 RESID 280 (F): -2.851 0.755 2.060 -0.173 1.381 0.301 RESID 281 (C): -0.063 -0.077 -1.201 1.046 2.376 0.682 RESID 282 (D): 4.144 -0.029 1.335 1.074 1.663 0.411 RESID 283 (S): 3.304 0.035 3.433 -2.056 -1.218 1.934 RESID 284 (C): 6.063 -0.172 5.607 1.338 3.243 0.480 RESID 285 (D): 0.116 0.175 2.963 1.335 4.857 -0.245 RESID 286 (R): 0.272 -0.474 0.939 2.911 0.358 1.375 RESID 287 (G): -4.527 ----- 8.237 -0.559 ----- 0.573 RESID 288 (F): -4.482 0.743 2.184 -0.563 1.751 -0.182 RESID 289 (H): -2.522 0.273 -1.620 0.153 -0.311 0.199 RESID 290 (M): 2.418 -0.092 -3.161 0.831 0.102 0.340 RESID 291 (E): -2.455 0.069 -1.644 -0.534 -0.993 1.310 RESID 292 (C): 1.384 -0.056 1.287 0.142 4.689 -0.656 RESID 293 (C): -2.956 -0.281 7.971 -0.811 0.951 -1.442 RESID 294 (D): -5.811 -0.104 ----- -0.656 -0.970 -0.468 RESID 295 (P): ----- 0.463 ----- 0.671 1.508 ----- RESID 296 (P): ----- -0.275 -0.890 0.069 -0.411 ----- RESID 297 (L): -0.782 0.289 -1.172 -1.969 1.538 -0.210 RESID 298 (T): ----- -0.061 5.557 -0.787 -0.435 ----- RESID 299 (R): -0.720 -0.227 4.052 -0.727 1.327 -0.447 RESID 300 (M): 2.417 -0.024 4.002 -0.816 -1.095 0.306 RESID 301 (P): ----- -0.015 0.679 -0.237 0.289 ----- RESID 302 (K): -4.275 0.150 -1.217 -1.069 1.245 -0.082 RESID 303 (G): -2.627 ----- 6.686 -0.299 ----- -0.002 RESID 304 (M): -1.193 -0.360 2.236 1.103 -0.748 0.017 RESID 305 (W): 1.942 -0.405 7.032 3.198 -1.312 0.714 RESID 306 (I): 0.985 0.686 3.539 0.020 -1.176 -0.580 RESID 307 (C): 9.694 -0.576 3.033 1.589 5.210 1.383 RESID 308 (Q): -7.366 0.075 1.002 -1.801 -0.200 -0.625 RESID 309 (I): 8.388 -0.109 -1.532 1.380 -0.383 1.432 RESID 310 (C): 6.780 -0.663 ----- 4.576 1.330 0.890 RESID 311 (R): 0.276 -0.347 ----- 0.900 -0.277 -0.297 RESID 312 (P): ----- -0.141 0.239 0.823 -0.478 ----- DATA CS_STAT_INFO N RMS: 3.263 ppm Count: 95 Average Difference: -0.572 +/- 3.230 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 112 Average Difference: 0.042 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 3.612 ppm Count: 99 Average Difference: -1.919 +/- 3.076 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 106 Average Difference: -0.105 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.589 ppm Count: 99 Average Difference: -0.414 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 95 Average Difference: -0.184 +/- 0.648 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.571 -0.161 RESID 207 (P): C 178.375 178.375 176.007 2.368 RESID 207 (P): CA 63.767 63.767 62.763 1.004 RESID 207 (P): CB 30.886 30.886 30.968 -0.082 RESID 208 (I): N 117.219 117.219 114.035 3.184 RESID 208 (I): HA 4.536 4.536 4.484 0.052 RESID 208 (I): C 179.146 179.146 174.328 4.818 RESID 208 (I): CA 58.339 58.339 58.923 -0.584 RESID 208 (I): CB 42.331 42.331 39.626 2.705 RESID 208 (I): H 7.432 7.432 7.371 0.061 RESID 209 (C): N 125.214 125.214 120.528 4.686 RESID 209 (C): HA 3.977 3.977 4.889 -0.912 RESID 209 (C): C 176.563 176.563 176.019 0.544 RESID 209 (C): CA 57.732 57.732 58.013 -0.281 RESID 209 (C): CB 30.994 30.994 28.613 2.381 RESID 209 (C): H 8.649 8.649 8.245 0.404 RESID 210 (S): N 125.162 125.162 123.229 1.933 RESID 210 (S): HA 4.033 4.033 4.318 -0.285 RESID 210 (S): C 179.627 179.627 174.540 5.087 RESID 210 (S): CA 61.188 61.188 61.060 0.128 RESID 210 (S): CB 63.246 63.246 63.261 -0.015 RESID 210 (S): H 9.038 9.038 8.798 0.240 RESID 211 (F): N 120.857 120.857 118.474 2.383 RESID 211 (F): HA 4.402 4.402 4.673 -0.271 RESID 211 (F): C 176.944 176.944 176.405 0.539 RESID 211 (F): CA 60.438 60.438 59.742 0.696 RESID 211 (F): CB 40.057 40.057 40.087 -0.030 RESID 211 (F): H 8.909 8.909 7.833 1.076 RESID 212 (C): N 116.889 116.889 115.394 1.495 RESID 212 (C): HA 4.950 4.950 4.850 0.100 RESID 212 (C): C 177.348 177.348 175.379 1.969 RESID 212 (C): CA 58.542 58.542 57.578 0.965 RESID 212 (C): CB 32.484 32.484 28.758 3.726 RESID 212 (C): H 8.193 8.193 7.844 0.349 RESID 213 (L): N 119.860 119.860 119.959 -0.099 RESID 213 (L): HA 4.291 4.291 4.154 0.137 RESID 213 (L): C 177.769 177.769 176.428 1.341 RESID 213 (L): CA 57.071 57.071 55.545 1.526 RESID 213 (L): CB 38.065 38.065 39.651 -1.586 RESID 213 (L): H 8.078 8.078 7.971 0.107 RESID 214 (G): N 110.164 110.164 104.955 5.209 RESID 214 (G): C 179.682 179.682 173.801 5.881 RESID 214 (G): CA 43.393 43.393 43.570 -0.177 RESID 214 (G): H 9.083 9.083 7.507 1.576 RESID 215 (T): N 107.402 107.402 112.862 -5.460 RESID 215 (T): HA 4.911 4.911 4.671 0.240 RESID 215 (T): C 175.798 175.798 176.870 -1.072 RESID 215 (T): CA 60.287 60.287 59.970 0.317 RESID 215 (T): CB 72.952 72.952 70.716 2.236 RESID 215 (T): H 7.886 7.886 8.028 -0.142 RESID 216 (K): N 120.544 120.544 119.258 1.286 RESID 216 (K): HA 4.940 4.940 4.301 0.639 RESID 216 (K): C 176.739 176.739 177.957 -1.218 RESID 216 (K): CA 57.260 57.260 59.354 -2.094 RESID 216 (K): CB 31.418 31.418 31.333 0.085 RESID 216 (K): H 9.323 9.323 8.692 0.631 RESID 217 (E): N 117.960 117.960 117.882 0.078 RESID 217 (E): HA 4.178 4.178 4.283 -0.105 RESID 217 (E): C 177.263 177.263 176.802 0.461 RESID 217 (E): CA 57.289 57.289 56.917 0.372 RESID 217 (E): CB 30.212 30.212 29.845 0.367 RESID 217 (E): H 8.030 8.030 7.761 0.269 RESID 218 (Q): N 117.536 117.536 118.375 -0.839 RESID 218 (Q): HA 3.930 3.930 4.483 -0.553 RESID 218 (Q): C 180.738 180.738 173.742 6.996 RESID 218 (Q): CA 55.303 55.303 54.960 0.343 RESID 218 (Q): CB 32.489 32.489 31.968 0.521 RESID 218 (Q): H 7.298 7.298 7.820 -0.522 RESID 219 (N): N 124.282 124.282 120.885 3.397 RESID 219 (N): HA 4.116 4.116 4.527 -0.411 RESID 219 (N): C 175.692 175.692 176.576 -0.884 RESID 219 (N): CA 51.233 51.233 50.551 0.682 RESID 219 (N): CB 36.346 36.346 39.636 -3.290 RESID 219 (N): H 8.693 8.693 7.649 1.044 RESID 220 (R): N 119.114 119.114 118.199 0.915 RESID 220 (R): HA 3.984 3.984 3.952 0.032 RESID 220 (R): C 175.619 175.619 176.408 -0.789 RESID 220 (R): CA 59.703 59.703 59.305 0.398 RESID 220 (R): CB 29.998 29.998 30.482 -0.484 RESID 220 (R): H 8.074 8.074 8.784 -0.710 RESID 221 (E): N 116.768 116.768 116.537 0.231 RESID 221 (E): HA 4.330 4.330 4.478 -0.148 RESID 221 (E): C 178.806 178.806 175.732 3.074 RESID 221 (E): CA 55.302 55.302 55.421 -0.119 RESID 221 (E): CB 29.462 29.462 29.320 0.142 RESID 221 (E): H 7.479 7.479 7.996 -0.517 RESID 222 (K): N 113.528 113.528 115.435 -1.907 RESID 222 (K): HA 3.504 3.504 3.803 -0.299 RESID 222 (K): C 178.780 178.780 175.629 3.151 RESID 222 (K): CA 56.933 56.933 57.850 -0.917 RESID 222 (K): CB 28.448 28.448 29.996 -1.548 RESID 222 (K): H 8.141 8.141 8.319 -0.178 RESID 223 (K): N 118.859 118.859 120.819 -1.960 RESID 223 (K): HA 4.772 4.772 4.678 0.094 RESID 223 (K): C 180.241 180.241 174.577 5.664 RESID 223 (K): CA 53.025 53.025 52.986 0.040 RESID 223 (K): CB 33.783 33.783 34.566 -0.783 RESID 223 (K): H 7.704 7.704 8.754 -1.050 RESID 224 (P): HA 4.170 4.170 4.644 -0.474 RESID 224 (P): CA 63.143 63.143 62.974 0.170 RESID 224 (P): CB 31.879 31.879 32.092 -0.213 RESID 225 (E): N 124.417 124.417 123.504 0.913 RESID 225 (E): HA 4.099 4.099 4.460 -0.361 RESID 225 (E): C 180.423 180.423 174.672 5.751 RESID 225 (E): CA 56.664 56.664 55.429 1.235 RESID 225 (E): CB 31.525 31.525 33.105 -1.580 RESID 225 (E): H 8.153 8.153 9.104 -0.951 RESID 226 (E): N 124.253 124.253 121.829 2.424 RESID 226 (E): HA 4.095 4.095 4.224 -0.129 RESID 226 (E): C 178.924 178.924 175.561 3.363 RESID 226 (E): CA 56.785 56.785 57.724 -0.939 RESID 226 (E): CB 30.105 30.105 30.441 -0.336 RESID 226 (E): H 8.331 8.331 8.640 -0.309 RESID 227 (L): N 116.619 116.619 123.086 -6.467 RESID 227 (L): HA 4.407 4.407 4.405 0.002 RESID 227 (L): C 175.875 175.875 176.441 -0.566 RESID 227 (L): CA 53.774 53.774 54.069 -0.295 RESID 227 (L): CB 43.487 43.487 43.525 -0.038 RESID 227 (L): H 8.134 8.134 8.402 -0.268 RESID 228 (I): N 121.137 121.137 126.679 -5.542 RESID 228 (I): HA 4.328 4.328 4.124 0.204 RESID 228 (I): C 178.208 178.208 175.422 2.786 RESID 228 (I): CA 59.563 59.563 60.905 -1.342 RESID 228 (I): CB 38.786 38.786 37.444 1.343 RESID 228 (I): H 8.532 8.532 8.817 -0.285 RESID 229 (S): N 118.669 118.669 123.315 -4.646 RESID 229 (S): HA 5.441 5.441 4.823 0.618 RESID 229 (S): C 180.829 180.829 173.932 6.897 RESID 229 (S): CA 57.125 57.125 58.478 -1.353 RESID 229 (S): CB 65.532 65.532 64.244 1.288 RESID 229 (S): H 8.551 8.551 8.569 -0.018 RESID 230 (C): N 127.734 127.734 123.951 3.783 RESID 230 (C): HA 4.395 4.395 4.757 -0.362 RESID 230 (C): C 175.619 175.619 175.478 0.141 RESID 230 (C): CA 59.416 59.416 58.239 1.177 RESID 230 (C): CB 30.642 30.642 28.209 2.433 RESID 230 (C): H 9.173 9.173 8.561 0.612 RESID 231 (A): N 134.201 134.201 130.733 3.468 RESID 231 (A): HA 4.107 4.107 4.403 -0.296 RESID 231 (A): C 176.556 176.556 177.121 -0.565 RESID 231 (A): CA 54.665 54.665 53.156 1.509 RESID 231 (A): CB 19.545 19.545 18.342 1.203 RESID 231 (A): H 9.264 9.264 9.111 0.153 RESID 232 (D): N 118.648 118.648 117.524 1.124 RESID 232 (D): HA 4.833 4.833 4.839 -0.006 RESID 232 (D): C 176.623 176.623 176.830 -0.207 RESID 232 (D): CA 56.777 56.777 55.795 0.982 RESID 232 (D): CB 43.468 43.468 43.041 0.427 RESID 232 (D): H 8.878 8.878 7.834 1.044 RESID 233 (C): N 119.116 119.116 115.408 3.708 RESID 233 (C): HA 4.907 4.907 5.000 -0.093 RESID 233 (C): C 176.778 176.778 176.248 0.530 RESID 233 (C): CA 59.007 59.007 58.887 0.120 RESID 233 (C): CB 32.707 32.707 30.955 1.752 RESID 233 (C): H 8.462 8.462 7.824 0.638 RESID 234 (G): N 111.890 111.890 110.573 1.317 RESID 234 (G): C 180.408 180.408 173.586 6.822 RESID 234 (G): CA 46.126 46.126 44.877 1.249 RESID 234 (G): H 7.611 7.611 7.952 -0.341 RESID 235 (N): N 122.613 122.613 122.188 0.425 RESID 235 (N): HA 4.658 4.658 4.542 0.116 RESID 235 (N): C 177.177 177.177 174.964 2.213 RESID 235 (N): CA 54.845 54.845 54.540 0.305 RESID 235 (N): CB 39.021 39.021 38.351 0.670 RESID 235 (N): H 9.045 9.045 7.690 1.355 RESID 236 (S): N 118.377 118.377 118.092 0.285 RESID 236 (S): HA 6.012 6.012 5.681 0.331 RESID 236 (S): C 180.053 180.053 173.714 6.339 RESID 236 (S): CA 57.368 57.368 56.765 0.603 RESID 236 (S): CB 66.815 66.815 66.860 -0.045 RESID 236 (S): H 8.878 8.878 8.631 0.247 RESID 237 (G): N 106.459 106.459 106.347 0.112 RESID 237 (G): C 180.702 180.702 172.471 8.231 RESID 237 (G): CA 44.835 44.835 45.408 -0.573 RESID 237 (G): H 8.899 8.899 7.909 0.990 RESID 238 (H): N 124.158 124.158 121.271 2.887 RESID 238 (H): HA 4.979 4.979 4.753 0.226 RESID 238 (H): C 178.842 178.842 174.750 4.092 RESID 238 (H): CA 56.387 56.387 55.818 0.569 RESID 238 (H): CB 30.567 30.567 29.197 1.370 RESID 238 (H): H 8.758 8.758 7.779 0.979 RESID 239 (P): HA 3.645 3.645 3.820 -0.175 RESID 239 (P): CA 66.598 66.598 65.911 0.687 RESID 239 (P): CB 31.311 31.311 31.873 -0.562 RESID 240 (S): N 112.141 112.141 113.644 -1.503 RESID 240 (S): HA 4.080 4.080 4.121 -0.041 RESID 240 (S): C 174.410 174.410 175.993 -1.583 RESID 240 (S): CA 61.053 61.053 61.810 -0.757 RESID 240 (S): H 9.455 9.455 8.275 1.180 RESID 241 (C): N 125.662 125.662 118.423 7.239 RESID 241 (C): HA 3.916 3.916 4.171 -0.255 RESID 241 (C): C 177.170 177.170 175.799 1.371 RESID 241 (C): CA 63.436 63.436 61.047 2.389 RESID 241 (C): CB 29.452 29.452 26.503 2.949 RESID 241 (C): H 7.098 7.098 8.260 -1.162 RESID 242 (L): N 119.600 119.600 117.015 2.585 RESID 242 (L): HA 3.254 3.254 3.652 -0.398 RESID 242 (L): C 178.690 178.690 175.714 2.976 RESID 242 (L): CA 55.586 55.586 54.451 1.135 RESID 242 (L): CB 41.140 41.140 41.634 -0.494 RESID 242 (L): H 7.540 7.540 7.437 0.103 RESID 243 (K): N 111.997 111.997 114.901 -2.904 RESID 243 (K): HA 3.681 3.681 3.923 -0.242 RESID 243 (K): C 177.204 177.204 175.627 1.577 RESID 243 (K): CA 56.885 56.885 56.914 -0.029 RESID 243 (K): CB 28.150 28.150 29.121 -0.971 RESID 243 (K): H 7.341 7.341 7.333 0.008 RESID 244 (F): N 118.379 118.379 119.696 -1.317 RESID 244 (F): HA 4.912 4.912 4.583 0.329 RESID 244 (F): C 176.599 176.599 176.116 0.483 RESID 244 (F): CA 53.419 53.419 55.091 -1.672 RESID 244 (F): CB 38.367 38.367 39.498 -1.131 RESID 244 (F): H 7.799 7.799 8.451 -0.652 RESID 245 (S): N 120.314 120.314 118.860 1.454 RESID 245 (S): HA 4.694 4.694 4.608 0.086 RESID 245 (S): C 179.449 179.449 174.209 5.240 RESID 245 (S): CA 56.382 56.382 57.677 -1.295 RESID 245 (S): CB 62.474 62.474 63.615 -1.141 RESID 245 (S): H 8.507 8.507 8.671 -0.164 RESID 246 (P): HA 4.237 4.237 4.178 0.059 RESID 246 (P): C 175.720 175.720 178.005 -2.285 RESID 246 (P): CA 66.068 66.068 65.651 0.417 RESID 246 (P): CB 31.676 31.676 31.749 -0.073 RESID 247 (E): N 116.661 116.661 117.462 -0.801 RESID 247 (E): HA 3.947 3.947 4.098 -0.151 RESID 247 (E): C 174.525 174.525 178.619 -4.094 RESID 247 (E): CA 60.126 60.126 59.058 1.068 RESID 247 (E): CB 28.702 28.702 29.011 -0.309 RESID 247 (E): H 8.670 8.670 8.483 0.187 RESID 248 (L): N 123.718 123.718 122.464 1.254 RESID 248 (L): HA 4.034 4.034 4.150 -0.116 RESID 248 (L): C 175.452 175.452 178.322 -2.870 RESID 248 (L): CA 57.924 57.924 57.282 0.642 RESID 248 (L): CB 41.611 41.611 41.669 -0.058 RESID 248 (L): H 7.775 7.775 7.948 -0.173 RESID 249 (T): N 115.509 115.509 116.744 -1.235 RESID 249 (T): HA 4.284 4.284 3.896 0.388 RESID 249 (T): C 178.469 178.469 176.494 1.975 RESID 249 (T): CA 68.032 68.032 67.855 0.177 RESID 249 (T): CB 67.965 67.965 68.789 -0.824 RESID 249 (T): H 8.117 8.117 8.606 -0.489 RESID 250 (V): N 117.059 117.059 120.906 -3.847 RESID 250 (V): HA 3.495 3.495 3.632 -0.137 RESID 250 (V): C 175.032 175.032 177.629 -2.597 RESID 250 (V): CA 66.232 66.232 66.647 -0.415 RESID 250 (V): CB 31.938 31.938 31.561 0.377 RESID 250 (V): H 7.192 7.192 7.393 -0.201 RESID 251 (R): N 119.052 119.052 119.796 -0.744 RESID 251 (R): HA 4.032 4.032 4.111 -0.079 RESID 251 (R): C 173.623 173.623 179.071 -5.448 RESID 251 (R): CA 59.080 59.080 58.611 0.469 RESID 251 (R): CB 29.660 29.660 30.038 -0.378 RESID 251 (R): H 7.274 7.274 7.328 -0.054 RESID 252 (V): N 115.485 115.485 120.482 -4.997 RESID 252 (V): HA 3.788 3.788 3.733 0.055 RESID 252 (V): C 175.012 175.012 177.910 -2.898 RESID 252 (V): CA 65.351 65.351 66.719 -1.368 RESID 252 (V): CB 31.125 31.125 31.750 -0.625 RESID 252 (V): H 8.594 8.594 8.468 0.126 RESID 253 (K): N 118.099 118.099 119.878 -1.779 RESID 253 (K): HA 4.053 4.053 4.031 0.022 RESID 253 (K): C 176.505 176.505 176.934 -0.429 RESID 253 (K): CA 58.822 58.822 58.870 -0.048 RESID 253 (K): CB 32.331 32.331 32.353 -0.022 RESID 253 (K): H 7.561 7.561 8.269 -0.708 RESID 254 (A): N 119.885 119.885 120.154 -0.269 RESID 254 (A): HA 4.564 4.564 4.592 -0.028 RESID 254 (A): C 177.019 177.019 176.377 0.642 RESID 254 (A): CA 51.498 51.498 51.522 -0.024 RESID 254 (A): CB 19.538 19.538 19.680 -0.142 RESID 254 (A): H 7.312 7.312 7.382 -0.070 RESID 255 (L): N 119.729 119.729 117.837 1.892 RESID 255 (L): HA 4.700 4.700 4.905 -0.205 RESID 255 (L): C 177.988 177.988 175.148 2.840 RESID 255 (L): CA 53.270 53.270 53.919 -0.649 RESID 255 (L): CB 44.412 44.412 44.922 -0.510 RESID 255 (L): H 7.573 7.573 7.570 0.003 RESID 256 (R): HA 4.452 4.452 4.290 0.162 RESID 256 (R): C 178.852 178.852 175.320 3.532 RESID 256 (R): CA 55.286 55.286 56.804 -1.518 RESID 256 (R): CB 28.297 28.297 29.303 -1.006 RESID 257 (W): N 131.839 131.839 126.748 5.091 RESID 257 (W): HA 4.428 4.428 4.762 -0.334 RESID 257 (W): C 179.085 179.085 174.792 4.293 RESID 257 (W): CA 59.359 59.359 57.254 2.105 RESID 257 (W): CB 29.381 29.381 31.270 -1.889 RESID 257 (W): H 8.516 8.516 8.504 0.012 RESID 258 (Q): N 124.273 124.273 124.493 -0.220 RESID 258 (Q): HA 5.153 5.153 4.178 0.975 RESID 258 (Q): C 180.123 180.123 173.752 6.371 RESID 258 (Q): CA 52.232 52.232 53.266 -1.034 RESID 258 (Q): CB 33.268 33.268 31.411 1.857 RESID 258 (Q): H 7.617 7.617 7.397 0.220 RESID 259 (C): N 121.865 121.865 118.433 3.432 RESID 259 (C): HA 3.856 3.856 3.883 -0.027 RESID 259 (C): C 177.759 177.759 176.557 1.202 RESID 259 (C): CA 57.285 57.285 57.289 -0.004 RESID 259 (C): CB 30.907 30.907 28.427 2.480 RESID 259 (C): H 8.867 8.867 8.026 0.841 RESID 260 (I): N 116.777 116.777 120.330 -3.553 RESID 260 (I): HA 3.658 3.658 3.665 -0.007 RESID 260 (I): C 177.086 177.086 175.806 1.280 RESID 260 (I): CA 63.631 63.631 64.560 -0.929 RESID 260 (I): CB 38.314 38.314 38.399 -0.085 RESID 260 (I): H 8.394 8.394 8.584 -0.190 RESID 261 (E): N 120.777 120.777 117.594 3.183 RESID 261 (E): HA 4.091 4.091 4.140 -0.049 RESID 261 (E): C 175.124 175.124 176.812 -1.688 RESID 261 (E): CA 58.624 58.624 58.388 0.236 RESID 261 (E): CB 29.914 29.914 29.824 0.090 RESID 261 (E): H 8.004 8.004 7.834 0.170 RESID 262 (C): N 121.331 121.331 116.738 4.593 RESID 262 (C): HA 3.894 3.894 4.615 -0.721 RESID 262 (C): C 178.151 178.151 175.628 2.523 RESID 262 (C): CA 61.122 61.122 58.469 2.653 RESID 262 (C): CB 31.166 31.166 28.206 2.960 RESID 262 (C): H 7.709 7.709 7.351 0.358 RESID 263 (K): N 118.419 118.419 122.988 -4.569 RESID 263 (K): HA 3.388 3.388 3.933 -0.545 RESID 263 (K): C 177.499 177.499 175.598 1.901 RESID 263 (K): CA 57.211 57.211 58.068 -0.857 RESID 263 (K): CB 31.819 31.819 32.542 -0.723 RESID 263 (K): H 7.389 7.389 8.257 -0.868 RESID 264 (T): N 117.564 117.564 113.844 3.720 RESID 264 (T): HA 4.389 4.389 4.541 -0.152 RESID 264 (T): C 180.560 180.560 173.015 7.545 RESID 264 (T): CA 58.624 58.624 59.310 -0.686 RESID 264 (T): CB 71.649 71.649 72.028 -0.378 RESID 264 (T): H 7.894 7.894 7.694 0.200 RESID 265 (C): N 125.216 125.216 120.295 4.921 RESID 265 (C): HA 3.909 3.909 4.701 -0.792 RESID 265 (C): C 175.325 175.325 175.692 -0.367 RESID 265 (C): CA 58.449 58.449 58.756 -0.307 RESID 265 (C): CB 30.989 30.989 27.409 3.580 RESID 265 (C): H 8.658 8.658 8.533 0.125 RESID 266 (S): N 125.110 125.110 121.946 3.164 RESID 266 (S): HA 4.088 4.088 4.335 -0.247 RESID 266 (S): C 179.926 179.926 175.082 4.844 RESID 266 (S): CA 62.317 62.317 60.005 2.312 RESID 266 (S): CB 64.532 64.532 63.062 1.470 RESID 266 (S): H 8.606 8.606 7.649 0.957 RESID 267 (S): N 117.213 117.213 117.073 0.140 RESID 267 (S): HA 4.789 4.789 4.464 0.325 RESID 267 (S): C 178.673 178.673 176.204 2.469 RESID 267 (S): CA 59.413 59.413 60.792 -1.379 RESID 267 (S): CB 64.262 64.262 63.730 0.532 RESID 267 (S): H 8.711 8.711 7.597 1.114 RESID 268 (C): N 119.141 119.141 116.675 2.466 RESID 268 (C): HA 4.379 4.379 4.743 -0.364 RESID 268 (C): CA 59.273 59.273 58.359 0.914 RESID 268 (C): CB 30.931 30.931 28.880 2.051 RESID 268 (C): H 8.218 8.218 7.830 0.388 RESID 269 (R): N 120.652 120.652 121.274 -0.622 RESID 269 (R): HA 4.103 4.103 4.167 -0.064 RESID 269 (R): C 178.452 178.452 175.254 3.198 RESID 269 (R): CA 56.760 56.760 57.289 -0.529 RESID 269 (R): CB 27.905 27.905 27.529 0.377 RESID 269 (R): H 7.933 7.933 7.962 -0.029 RESID 270 (D): N 120.976 120.976 120.061 0.915 RESID 270 (D): HA 4.778 4.778 4.645 0.133 RESID 270 (D): C 176.416 176.416 175.991 0.425 RESID 270 (D): CA 54.013 54.013 54.381 -0.368 RESID 270 (D): CB 42.466 42.466 42.120 0.346 RESID 270 (D): H 8.327 8.327 8.740 -0.413 RESID 271 (Q): N 123.917 123.917 116.457 7.460 RESID 271 (Q): HA 4.241 4.241 4.147 0.094 RESID 271 (Q): C 176.734 176.734 175.042 1.692 RESID 271 (Q): CA 56.684 56.684 56.727 -0.043 RESID 271 (Q): CB 29.126 29.126 28.330 0.796 RESID 271 (Q): H 8.799 8.799 8.256 0.543 RESID 272 (G): N 108.773 108.773 107.256 1.517 RESID 272 (G): C 179.239 179.239 174.308 4.931 RESID 272 (G): CA 45.611 45.611 44.773 0.838 RESID 272 (G): H 8.668 8.668 8.387 0.281 RESID 273 (K): N 120.537 120.537 122.277 -1.740 RESID 273 (K): HA 4.752 4.752 4.284 0.468 RESID 273 (K): C 177.129 177.129 178.556 -1.427 RESID 273 (K): CA 55.910 55.910 57.506 -1.596 RESID 273 (K): CB 32.762 32.762 32.555 0.207 RESID 273 (K): H 7.737 7.737 8.647 -0.910 RESID 274 (N): HA 4.554 4.554 4.585 -0.031 RESID 274 (N): C 178.244 178.244 177.167 1.077 RESID 274 (N): CA 53.598 53.598 55.420 -1.822 RESID 274 (N): CB 38.361 38.361 38.538 -0.177 RESID 275 (A): N 125.026 125.026 121.595 3.431 RESID 275 (A): HA 4.346 4.346 4.514 -0.168 RESID 275 (A): C 175.867 175.867 179.118 -3.251 RESID 275 (A): CA 52.631 52.631 54.200 -1.569 RESID 275 (A): CB 18.932 18.932 18.520 0.412 RESID 275 (A): H 8.436 8.436 8.418 0.018 RESID 276 (D): N 119.041 119.041 117.603 1.438 RESID 276 (D): HA 4.486 4.486 4.432 0.054 RESID 276 (D): C 177.148 177.148 176.996 0.152 RESID 276 (D): CA 55.237 55.237 56.328 -1.091 RESID 276 (D): CB 40.461 40.461 40.790 -0.329 RESID 276 (D): H 8.329 8.329 7.899 0.430 RESID 277 (N): N 116.150 116.150 116.340 -0.190 RESID 277 (N): HA 4.708 4.708 4.689 0.019 RESID 277 (N): C 179.306 179.306 174.798 4.508 RESID 277 (N): CA 52.664 52.664 53.197 -0.533 RESID 277 (N): CB 38.477 38.477 39.250 -0.773 RESID 277 (N): H 8.300 8.300 7.744 0.556 RESID 278 (M): N 119.303 119.303 116.951 2.352 RESID 278 (M): HA 4.386 4.386 4.485 -0.099 RESID 278 (M): C 179.724 179.724 175.250 4.474 RESID 278 (M): CA 55.470 55.470 55.448 0.022 RESID 278 (M): CB 34.682 34.682 33.409 1.273 RESID 278 (M): H 7.618 7.618 7.526 0.092 RESID 279 (L): N 125.212 125.212 123.022 2.190 RESID 279 (L): HA 4.102 4.102 3.984 0.118 RESID 279 (L): C 178.970 178.970 176.265 2.705 RESID 279 (L): CA 53.491 53.491 54.269 -0.778 RESID 279 (L): CB 43.629 43.629 42.164 1.465 RESID 279 (L): H 8.360 8.360 8.296 0.064 RESID 280 (F): N 117.908 117.908 121.924 -4.016 RESID 280 (F): HA 5.669 5.669 4.913 0.756 RESID 280 (F): C 177.956 177.956 176.224 1.732 RESID 280 (F): CA 55.228 55.228 55.285 -0.057 RESID 280 (F): CB 40.577 40.577 39.263 1.315 RESID 280 (F): H 8.196 8.196 7.837 0.359 RESID 281 (C): N 125.155 125.155 125.354 -0.199 RESID 281 (C): HA 4.776 4.776 4.829 -0.053 RESID 281 (C): C 174.789 174.789 175.969 -1.180 RESID 281 (C): CA 59.909 59.909 58.843 1.066 RESID 281 (C): CB 31.958 31.958 29.680 2.278 RESID 281 (C): H 9.346 9.346 8.608 0.738 RESID 282 (D): N 131.735 131.735 127.504 4.231 RESID 282 (D): HA 4.620 4.620 4.705 -0.085 RESID 282 (D): C 178.276 178.276 176.593 1.683 RESID 282 (D): CA 57.913 57.913 56.435 1.478 RESID 282 (D): CB 42.929 42.929 41.406 1.523 RESID 282 (D): H 9.475 9.475 8.879 0.596 RESID 283 (S): N 116.429 116.429 112.398 4.031 RESID 283 (S): HA 4.612 4.612 4.444 0.168 RESID 283 (S): C 178.316 178.316 174.937 3.379 RESID 283 (S): CA 59.403 59.403 60.544 -1.141 RESID 283 (S): CB 63.466 63.466 64.877 -1.411 RESID 283 (S): H 9.715 9.715 7.844 1.871 RESID 284 (C): N 118.698 118.698 113.133 5.565 RESID 284 (C): HA 4.647 4.647 4.780 -0.133 RESID 284 (C): C 179.797 179.797 173.964 5.833 RESID 284 (C): CA 58.682 58.682 57.148 1.534 RESID 284 (C): CB 33.336 33.336 29.962 3.374 RESID 284 (C): H 8.070 8.070 7.544 0.526 RESID 285 (D): N 120.561 120.561 119.793 0.768 RESID 285 (D): HA 4.755 4.755 4.549 0.206 RESID 285 (D): C 178.127 178.127 175.270 2.857 RESID 285 (D): CA 57.283 57.283 55.746 1.537 RESID 285 (D): CB 45.137 45.137 39.736 5.401 RESID 285 (D): H 8.112 8.112 8.030 0.082 RESID 286 (R): N 119.824 119.824 119.575 0.249 RESID 286 (R): HA 4.041 4.041 4.436 -0.395 RESID 286 (R): C 177.351 177.351 176.577 0.774 RESID 286 (R): CA 58.666 58.666 56.486 2.179 RESID 286 (R): CB 31.591 31.591 31.459 0.132 RESID 286 (R): H 8.916 8.916 7.544 1.372 RESID 287 (G): N 106.136 106.136 110.501 -4.365 RESID 287 (G): C 181.046 181.046 172.727 8.319 RESID 287 (G): CA 44.108 44.108 44.403 -0.295 RESID 287 (G): H 9.056 9.056 8.635 0.421 RESID 288 (F): N 119.000 119.000 122.789 -3.789 RESID 288 (F): HA 5.474 5.474 4.737 0.737 RESID 288 (F): C 177.169 177.169 174.857 2.312 RESID 288 (F): CA 56.048 56.048 56.703 -0.655 RESID 288 (F): CB 44.719 44.719 43.431 1.288 RESID 288 (F): H 8.705 8.705 8.835 -0.130 RESID 289 (H): N 122.062 122.062 122.782 -0.720 RESID 289 (H): HA 4.661 4.661 4.428 0.233 RESID 289 (H): C 175.027 175.027 176.460 -1.433 RESID 289 (H): CA 58.441 58.441 58.231 0.210 RESID 289 (H): CB 30.009 30.009 30.708 -0.699 RESID 289 (H): H 8.755 8.755 8.547 0.208 RESID 290 (M): N 124.713 124.713 122.457 2.256 RESID 290 (M): HA 3.849 3.849 3.893 -0.044 RESID 290 (M): C 174.913 174.913 178.253 -3.340 RESID 290 (M): CA 61.039 61.039 60.601 0.438 RESID 290 (M): CB 32.635 32.635 32.971 -0.336 RESID 290 (M): H 8.946 8.946 9.060 -0.114 RESID 291 (E): N 115.775 115.775 118.289 -2.514 RESID 291 (E): HA 4.237 4.237 4.225 0.012 RESID 291 (E): C 176.818 176.818 178.220 -1.402 RESID 291 (E): CA 58.340 58.340 59.119 -0.779 RESID 291 (E): CB 28.537 28.537 29.227 -0.690 RESID 291 (E): H 9.868 9.868 8.660 1.208 RESID 292 (C): N 118.568 118.568 116.865 1.703 RESID 292 (C): HA 4.378 4.378 4.467 -0.089 RESID 292 (C): C 177.626 177.626 176.079 1.547 RESID 292 (C): CA 60.264 60.264 59.560 0.704 RESID 292 (C): CB 30.836 30.836 26.243 4.593 RESID 292 (C): H 7.795 7.795 8.368 -0.573 RESID 293 (C): N 119.120 119.120 121.738 -2.618 RESID 293 (C): HA 4.213 4.213 4.540 -0.327 RESID 293 (C): C 181.398 181.398 173.706 7.692 RESID 293 (C): CA 61.151 61.151 60.169 0.982 RESID 293 (C): CB 29.148 29.148 27.709 1.438 RESID 293 (C): H 6.903 6.903 8.561 -1.658 RESID 294 (D): N 119.087 119.087 124.142 -5.055 RESID 294 (D): HA 4.904 4.904 5.010 -0.106 RESID 294 (D): CA 50.151 50.151 51.303 -1.152 RESID 294 (D): CB 43.224 43.224 43.965 -0.741 RESID 294 (D): H 7.886 7.886 8.387 -0.501 RESID 295 (P): HA 5.148 5.148 4.667 0.481 RESID 295 (P): CA 62.306 62.306 61.426 0.880 RESID 295 (P): CB 32.939 32.939 31.485 1.454 RESID 296 (P): HA 4.203 4.203 4.558 -0.355 RESID 296 (P): C 176.442 176.442 176.735 -0.293 RESID 296 (P): CA 63.385 63.385 63.484 -0.099 RESID 296 (P): CB 32.020 32.020 32.067 -0.047 RESID 297 (L): N 122.426 122.426 125.497 -3.071 RESID 297 (L): HA 4.633 4.633 4.490 0.143 RESID 297 (L): C 176.489 176.489 177.582 -1.093 RESID 297 (L): CA 53.747 53.747 54.940 -1.193 RESID 297 (L): CB 44.388 44.388 42.879 1.509 RESID 297 (L): H 7.748 7.748 7.900 -0.152 RESID 298 (T): HA 4.311 4.311 4.441 -0.130 RESID 298 (T): C 179.279 179.279 174.924 4.355 RESID 298 (T): CA 61.422 61.422 62.208 -0.786 RESID 298 (T): CB 69.485 69.485 69.620 -0.135 RESID 299 (R): N 119.963 119.963 119.265 0.698 RESID 299 (R): HA 4.409 4.409 4.522 -0.113 RESID 299 (R): C 178.617 178.617 174.412 4.205 RESID 299 (R): CA 54.247 54.247 54.797 -0.550 RESID 299 (R): CB 32.795 32.795 31.054 1.741 RESID 299 (R): H 7.386 7.386 7.556 -0.170 RESID 300 (M): N 123.915 123.915 121.525 2.390 RESID 300 (M): HA 4.425 4.425 4.478 -0.053 RESID 300 (M): C 178.876 178.876 175.270 3.606 RESID 300 (M): CA 53.493 53.493 54.806 -1.313 RESID 300 (M): CB 31.377 31.377 32.665 -1.288 RESID 300 (M): H 8.747 8.747 8.394 0.353 RESID 301 (P): HA 4.413 4.413 4.581 -0.168 RESID 301 (P): C 177.053 177.053 176.230 0.823 RESID 301 (P): CA 62.852 62.852 62.833 0.019 RESID 301 (P): CB 32.085 32.085 32.477 -0.392 RESID 302 (K): N 121.496 121.496 123.913 -2.417 RESID 302 (K): HA 4.403 4.403 4.359 0.044 RESID 302 (K): C 176.428 176.428 177.172 -0.744 RESID 302 (K): CA 55.624 55.624 55.799 -0.175 RESID 302 (K): CB 32.934 32.934 32.253 0.681 RESID 302 (K): H 8.439 8.439 8.484 -0.045 RESID 303 (G): N 110.749 110.749 113.787 -3.038 RESID 303 (G): C 180.490 180.490 174.109 6.381 RESID 303 (G): CA 44.422 44.422 44.680 -0.258 RESID 303 (G): H 8.246 8.246 8.194 0.052 RESID 304 (M): N 120.938 120.938 122.044 -1.106 RESID 304 (M): HA 4.424 4.424 4.653 -0.229 RESID 304 (M): C 177.863 177.863 175.718 2.145 RESID 304 (M): CA 56.367 56.367 55.337 1.030 RESID 304 (M): CB 33.525 33.525 33.749 -0.224 RESID 304 (M): H 8.264 8.264 8.312 -0.048 RESID 305 (W): N 128.836 128.836 127.069 1.767 RESID 305 (W): HA 4.562 4.562 4.960 -0.398 RESID 305 (W): C 180.941 180.941 173.953 6.988 RESID 305 (W): CA 59.611 59.611 56.495 3.116 RESID 305 (W): CB 30.463 30.463 31.510 -1.047 RESID 305 (W): H 9.555 9.555 8.980 0.575 RESID 306 (I): N 126.194 126.194 125.697 0.497 RESID 306 (I): HA 4.768 4.768 4.127 0.641 RESID 306 (I): C 178.370 178.370 174.961 3.409 RESID 306 (I): CA 57.668 57.668 57.631 0.037 RESID 306 (I): CB 39.435 39.435 40.417 -0.982 RESID 306 (I): H 6.871 6.871 7.510 -0.639 RESID 307 (C): N 132.227 132.227 123.044 9.183 RESID 307 (C): HA 3.361 3.361 4.029 -0.668 RESID 307 (C): C 178.670 178.670 175.963 2.707 RESID 307 (C): CA 57.976 57.976 56.236 1.740 RESID 307 (C): CB 34.859 34.859 29.834 5.026 RESID 307 (C): H 9.208 9.208 7.907 1.301 RESID 308 (Q): N 113.729 113.729 120.459 -6.730 RESID 308 (Q): HA 3.946 3.946 3.864 0.082 RESID 308 (Q): C 177.272 177.272 176.128 1.144 RESID 308 (Q): CA 56.675 56.675 58.428 -1.753 RESID 308 (Q): CB 27.957 27.957 28.147 -0.190 RESID 308 (Q): H 7.881 7.881 8.478 -0.597 RESID 309 (I): N 124.882 124.882 116.662 8.220 RESID 309 (I): HA 3.832 3.832 3.934 -0.102 RESID 309 (I): C 175.190 175.190 176.736 -1.546 RESID 309 (I): CA 64.170 64.170 63.134 1.036 RESID 309 (I): CB 37.521 37.521 37.835 -0.314 RESID 309 (I): H 8.785 8.785 7.269 1.516 RESID 310 (C): N 124.112 124.112 117.889 6.223 RESID 310 (C): HA 3.759 3.759 4.376 -0.617 RESID 310 (C): CA 63.763 63.763 59.185 4.578 RESID 310 (C): CB 29.277 29.277 27.563 1.714 RESID 310 (C): H 8.145 8.145 7.272 0.873 RESID 311 (R): N 119.148 119.148 119.195 -0.047 RESID 311 (R): HA 4.368 4.368 4.732 -0.364 RESID 311 (R): CA 53.726 53.726 53.385 0.341 RESID 311 (R): CB 30.758 30.758 31.326 -0.568 RESID 311 (R): H 7.926 7.926 7.811 0.115 RESID 312 (P): HA 4.479 4.479 4.553 -0.074 RESID 312 (P): C 177.008 177.008 176.819 0.189 RESID 312 (P): CA 63.475 63.475 62.712 0.763 RESID 312 (P): CB 31.987 31.987 32.461 -0.474 N HA C CA CB H RESID 208 (I): 3.184 0.052 4.818 -0.584 2.705 0.061 RESID 209 (C): 4.686 -0.912 0.544 -0.281 2.381 0.404 RESID 210 (S): 1.933 -0.285 5.087 0.128 -0.015 0.240 RESID 211 (F): 2.383 -0.271 0.539 0.696 -0.030 1.076 RESID 212 (C): 1.495 0.100 1.969 0.965 3.726 0.349 RESID 213 (L): -0.099 0.137 1.341 1.526 -1.586 0.107 RESID 214 (G): 5.209 ----- 5.881 -0.177 ----- 1.576 RESID 215 (T): -5.460 0.240 -1.072 0.317 2.236 -0.142 RESID 216 (K): 1.286 0.639 -1.218 -2.094 0.085 0.631 RESID 217 (E): 0.078 -0.105 0.461 0.372 0.367 0.269 RESID 218 (Q): -0.839 -0.553 6.996 0.343 0.521 -0.522 RESID 219 (N): 3.397 -0.411 -0.884 0.682 -3.290 1.044 RESID 220 (R): 0.915 0.032 -0.789 0.398 -0.484 -0.710 RESID 221 (E): 0.231 -0.148 3.074 -0.119 0.142 -0.517 RESID 222 (K): -1.907 -0.299 3.151 -0.917 -1.548 -0.178 RESID 223 (K): -1.960 0.094 5.664 0.040 -0.783 -1.050 RESID 224 (P): ----- -0.474 ----- 0.170 -0.213 ----- RESID 225 (E): 0.913 -0.361 5.751 1.235 -1.580 -0.951 RESID 226 (E): 2.424 -0.129 3.363 -0.939 -0.336 -0.309 RESID 227 (L): -6.467 0.002 -0.566 -0.295 -0.038 -0.268 RESID 228 (I): -5.542 0.204 2.786 -1.342 1.343 -0.285 RESID 229 (S): -4.646 0.618 6.897 -1.353 1.288 -0.018 RESID 230 (C): 3.783 -0.362 0.141 1.177 2.433 0.612 RESID 231 (A): 3.468 -0.296 -0.565 1.509 1.203 0.153 RESID 232 (D): 1.124 -0.006 -0.207 0.982 0.427 1.044 RESID 233 (C): 3.708 -0.093 0.530 0.120 1.752 0.638 RESID 234 (G): 1.317 ----- 6.822 1.249 ----- -0.341 RESID 235 (N): 0.425 0.116 2.213 0.305 0.670 1.355 RESID 236 (S): 0.285 0.331 6.339 0.603 -0.045 0.247 RESID 237 (G): 0.112 ----- 8.231 -0.573 ----- 0.990 RESID 238 (H): 2.887 0.226 4.092 0.569 1.370 0.979 RESID 239 (P): ----- -0.175 ----- 0.687 -0.562 ----- RESID 240 (S): -1.503 -0.041 -1.583 -0.757 ----- 1.180 RESID 241 (C): 7.239 -0.255 1.371 2.389 2.949 -1.162 RESID 242 (L): 2.585 -0.398 2.976 1.135 -0.494 0.103 RESID 243 (K): -2.904 -0.242 1.577 -0.029 -0.971 0.008 RESID 244 (F): -1.317 0.329 0.483 -1.672 -1.131 -0.652 RESID 245 (S): 1.454 0.086 5.240 -1.295 -1.141 -0.164 RESID 246 (P): ----- 0.059 -2.285 0.417 -0.073 ----- RESID 247 (E): -0.801 -0.151 -4.094 1.068 -0.309 0.187 RESID 248 (L): 1.254 -0.116 -2.870 0.642 -0.058 -0.173 RESID 249 (T): -1.235 0.388 1.975 0.177 -0.824 -0.489 RESID 250 (V): -3.847 -0.137 -2.597 -0.415 0.377 -0.201 RESID 251 (R): -0.744 -0.079 -5.448 0.469 -0.378 -0.054 RESID 252 (V): -4.997 0.055 -2.898 -1.368 -0.625 0.126 RESID 253 (K): -1.779 0.022 -0.429 -0.048 -0.022 -0.708 RESID 254 (A): -0.269 -0.028 0.642 -0.024 -0.142 -0.070 RESID 255 (L): 1.892 -0.205 2.840 -0.649 -0.510 0.003 RESID 256 (R): ----- 0.162 3.532 -1.518 -1.006 ----- RESID 257 (W): 5.091 -0.334 4.293 2.105 -1.889 0.012 RESID 258 (Q): -0.220 0.975 6.371 -1.034 1.857 0.220 RESID 259 (C): 3.432 -0.027 1.202 -0.004 2.480 0.841 RESID 260 (I): -3.553 -0.007 1.280 -0.929 -0.085 -0.190 RESID 261 (E): 3.183 -0.049 -1.688 0.236 0.090 0.170 RESID 262 (C): 4.593 -0.721 2.523 2.653 2.960 0.358 RESID 263 (K): -4.569 -0.545 1.901 -0.857 -0.723 -0.868 RESID 264 (T): 3.720 -0.152 7.545 -0.686 -0.378 0.200 RESID 265 (C): 4.921 -0.792 -0.367 -0.307 3.580 0.125 RESID 266 (S): 3.164 -0.247 4.844 2.312 1.470 0.957 RESID 267 (S): 0.140 0.325 2.469 -1.379 0.532 1.114 RESID 268 (C): 2.466 -0.364 ----- 0.914 2.051 0.388 RESID 269 (R): -0.622 -0.064 3.198 -0.529 0.377 -0.029 RESID 270 (D): 0.915 0.133 0.425 -0.368 0.346 -0.413 RESID 271 (Q): 7.460 0.094 1.692 -0.043 0.796 0.543 RESID 272 (G): 1.517 ----- 4.931 0.838 ----- 0.281 RESID 273 (K): -1.740 0.468 -1.427 -1.596 0.207 -0.910 RESID 274 (N): ----- -0.031 1.077 -1.822 -0.177 ----- RESID 275 (A): 3.431 -0.168 -3.251 -1.569 0.412 0.018 RESID 276 (D): 1.438 0.054 0.152 -1.091 -0.329 0.430 RESID 277 (N): -0.190 0.019 4.508 -0.533 -0.773 0.556 RESID 278 (M): 2.352 -0.099 4.474 0.022 1.273 0.092 RESID 279 (L): 2.190 0.118 2.705 -0.778 1.465 0.064 RESID 280 (F): -4.016 0.756 1.732 -0.057 1.315 0.359 RESID 281 (C): -0.199 -0.053 -1.180 1.066 2.278 0.738 RESID 282 (D): 4.231 -0.085 1.683 1.478 1.523 0.596 RESID 283 (S): 4.031 0.168 3.379 -1.141 -1.411 1.871 RESID 284 (C): 5.565 -0.133 5.833 1.534 3.374 0.526 RESID 285 (D): 0.768 0.206 2.857 1.537 5.401 0.082 RESID 286 (R): 0.249 -0.395 0.774 2.179 0.132 1.372 RESID 287 (G): -4.365 ----- 8.319 -0.295 ----- 0.421 RESID 288 (F): -3.789 0.737 2.312 -0.655 1.288 -0.130 RESID 289 (H): -0.720 0.233 -1.433 0.210 -0.699 0.208 RESID 290 (M): 2.256 -0.044 -3.340 0.438 -0.336 -0.114 RESID 291 (E): -2.514 0.012 -1.402 -0.779 -0.690 1.208 RESID 292 (C): 1.703 -0.089 1.547 0.704 4.593 -0.573 RESID 293 (C): -2.618 -0.327 7.692 0.982 1.438 -1.658 RESID 294 (D): -5.055 -0.106 ----- -1.152 -0.741 -0.501 RESID 295 (P): ----- 0.481 ----- 0.880 1.454 ----- RESID 296 (P): ----- -0.355 -0.293 -0.099 -0.047 ----- RESID 297 (L): -3.071 0.143 -1.093 -1.193 1.509 -0.152 RESID 298 (T): ----- -0.130 4.355 -0.786 -0.135 ----- RESID 299 (R): 0.698 -0.113 4.205 -0.550 1.741 -0.170 RESID 300 (M): 2.390 -0.053 3.606 -1.313 -1.288 0.353 RESID 301 (P): ----- -0.168 0.823 0.019 -0.392 ----- RESID 302 (K): -2.417 0.044 -0.744 -0.175 0.681 -0.045 RESID 303 (G): -3.038 ----- 6.381 -0.258 ----- 0.052 RESID 304 (M): -1.106 -0.229 2.145 1.030 -0.224 -0.048 RESID 305 (W): 1.767 -0.398 6.988 3.116 -1.047 0.575 RESID 306 (I): 0.497 0.641 3.409 0.037 -0.982 -0.639 RESID 307 (C): 9.183 -0.668 2.707 1.740 5.026 1.301 RESID 308 (Q): -6.730 0.082 1.144 -1.753 -0.190 -0.597 RESID 309 (I): 8.220 -0.102 -1.546 1.036 -0.314 1.516 RESID 310 (C): 6.223 -0.617 ----- 4.578 1.714 0.873 RESID 311 (R): -0.047 -0.364 ----- 0.341 -0.568 0.115 RESID 312 (P): ----- -0.074 0.189 0.763 -0.474 ----- DATA CS_STAT_INFO N RMS: 3.367 ppm Count: 95 Average Difference: -0.638 +/- 3.323 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 112 Average Difference: 0.045 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 3.571 ppm Count: 99 Average Difference: -1.940 +/- 3.014 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 106 Average Difference: -0.131 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.590 ppm Count: 99 Average Difference: -0.476 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 95 Average Difference: -0.168 +/- 0.651 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.460 -0.050 RESID 207 (P): C 178.375 178.375 176.049 2.326 RESID 207 (P): CA 63.767 63.767 63.238 0.529 RESID 207 (P): CB 30.886 30.886 30.229 0.657 RESID 208 (I): N 117.219 117.219 116.998 0.221 RESID 208 (I): HA 4.536 4.536 4.618 -0.082 RESID 208 (I): C 179.146 179.146 174.335 4.811 RESID 208 (I): CA 58.339 58.339 58.748 -0.409 RESID 208 (I): CB 42.331 42.331 41.280 1.051 RESID 208 (I): H 7.432 7.432 7.623 -0.191 RESID 209 (C): N 125.214 125.214 120.061 5.153 RESID 209 (C): HA 3.977 3.977 4.904 -0.927 RESID 209 (C): C 176.563 176.563 175.848 0.715 RESID 209 (C): CA 57.732 57.732 57.742 -0.010 RESID 209 (C): CB 30.994 30.994 28.443 2.551 RESID 209 (C): H 8.649 8.649 8.210 0.439 RESID 210 (S): N 125.162 125.162 123.318 1.844 RESID 210 (S): HA 4.033 4.033 4.283 -0.250 RESID 210 (S): C 179.627 179.627 174.529 5.098 RESID 210 (S): CA 61.188 61.188 60.944 0.244 RESID 210 (S): CB 63.246 63.246 63.256 -0.010 RESID 210 (S): H 9.038 9.038 8.824 0.214 RESID 211 (F): N 120.857 120.857 118.153 2.704 RESID 211 (F): HA 4.402 4.402 4.672 -0.270 RESID 211 (F): C 176.944 176.944 176.435 0.509 RESID 211 (F): CA 60.438 60.438 59.908 0.530 RESID 211 (F): CB 40.057 40.057 39.870 0.188 RESID 211 (F): H 8.909 8.909 7.794 1.115 RESID 212 (C): N 116.889 116.889 114.242 2.647 RESID 212 (C): HA 4.950 4.950 4.839 0.111 RESID 212 (C): C 177.348 177.348 175.234 2.114 RESID 212 (C): CA 58.542 58.542 57.442 1.100 RESID 212 (C): CB 32.484 32.484 28.372 4.112 RESID 212 (C): H 8.193 8.193 7.786 0.407 RESID 213 (L): N 119.860 119.860 119.964 -0.104 RESID 213 (L): HA 4.291 4.291 4.151 0.140 RESID 213 (L): C 177.769 177.769 176.429 1.340 RESID 213 (L): CA 57.071 57.071 55.696 1.375 RESID 213 (L): CB 38.065 38.065 39.871 -1.806 RESID 213 (L): H 8.078 8.078 7.982 0.096 RESID 214 (G): N 110.164 110.164 105.083 5.081 RESID 214 (G): C 179.682 179.682 174.002 5.680 RESID 214 (G): CA 43.393 43.393 43.711 -0.317 RESID 214 (G): H 9.083 9.083 7.540 1.543 RESID 215 (T): N 107.402 107.402 113.477 -6.075 RESID 215 (T): HA 4.911 4.911 4.631 0.280 RESID 215 (T): C 175.798 175.798 176.813 -1.015 RESID 215 (T): CA 60.287 60.287 60.315 -0.028 RESID 215 (T): CB 72.952 72.952 70.702 2.250 RESID 215 (T): H 7.886 7.886 8.063 -0.177 RESID 216 (K): N 120.544 120.544 119.080 1.464 RESID 216 (K): HA 4.940 4.940 4.248 0.692 RESID 216 (K): C 176.739 176.739 178.262 -1.523 RESID 216 (K): CA 57.260 57.260 59.828 -2.568 RESID 216 (K): CB 31.418 31.418 31.788 -0.370 RESID 216 (K): H 9.323 9.323 8.483 0.840 RESID 217 (E): N 117.960 117.960 117.165 0.795 RESID 217 (E): HA 4.178 4.178 4.205 -0.027 RESID 217 (E): C 177.263 177.263 176.935 0.328 RESID 217 (E): CA 57.289 57.289 57.755 -0.466 RESID 217 (E): CB 30.212 30.212 29.715 0.497 RESID 217 (E): H 8.030 8.030 8.162 -0.132 RESID 218 (Q): N 117.536 117.536 117.971 -0.435 RESID 218 (Q): HA 3.930 3.930 4.586 -0.656 RESID 218 (Q): C 180.738 180.738 173.798 6.940 RESID 218 (Q): CA 55.303 55.303 54.955 0.348 RESID 218 (Q): CB 32.489 32.489 31.599 0.889 RESID 218 (Q): H 7.298 7.298 8.014 -0.716 RESID 219 (N): N 124.282 124.282 120.384 3.898 RESID 219 (N): HA 4.116 4.116 4.400 -0.284 RESID 219 (N): C 175.692 175.692 176.981 -1.289 RESID 219 (N): CA 51.233 51.233 51.122 0.111 RESID 219 (N): CB 36.346 36.346 40.117 -3.772 RESID 219 (N): H 8.693 8.693 8.392 0.301 RESID 220 (R): N 119.114 119.114 120.573 -1.459 RESID 220 (R): HA 3.984 3.984 3.968 0.016 RESID 220 (R): C 175.619 175.619 176.079 -0.460 RESID 220 (R): CA 59.703 59.703 59.409 0.294 RESID 220 (R): CB 29.998 29.998 30.283 -0.285 RESID 220 (R): H 8.074 8.074 8.779 -0.705 RESID 221 (E): N 116.768 116.768 116.757 0.011 RESID 221 (E): HA 4.330 4.330 4.380 -0.050 RESID 221 (E): C 178.806 178.806 175.469 3.337 RESID 221 (E): CA 55.302 55.302 55.424 -0.122 RESID 221 (E): CB 29.462 29.462 28.307 1.155 RESID 221 (E): H 7.479 7.479 7.817 -0.338 RESID 222 (K): N 113.528 113.528 116.820 -3.292 RESID 222 (K): HA 3.504 3.504 3.883 -0.379 RESID 222 (K): C 178.780 178.780 175.101 3.679 RESID 222 (K): CA 56.933 56.933 57.869 -0.936 RESID 222 (K): CB 28.448 28.448 30.705 -2.257 RESID 222 (K): H 8.141 8.141 8.193 -0.052 RESID 223 (K): N 118.859 118.859 120.543 -1.684 RESID 223 (K): HA 4.772 4.772 4.549 0.223 RESID 223 (K): C 180.241 180.241 174.554 5.687 RESID 223 (K): CA 53.025 53.025 53.412 -0.387 RESID 223 (K): CB 33.783 33.783 33.758 0.025 RESID 223 (K): H 7.704 7.704 7.862 -0.158 RESID 224 (P): HA 4.170 4.170 4.967 -0.797 RESID 224 (P): CA 63.143 63.143 62.459 0.684 RESID 224 (P): CB 31.879 31.879 32.291 -0.412 RESID 225 (E): N 124.417 124.417 123.467 0.950 RESID 225 (E): HA 4.099 4.099 4.453 -0.354 RESID 225 (E): C 180.423 180.423 174.566 5.857 RESID 225 (E): CA 56.664 56.664 55.803 0.861 RESID 225 (E): CB 31.525 31.525 33.016 -1.490 RESID 225 (E): H 8.153 8.153 9.142 -0.989 RESID 226 (E): N 124.253 124.253 122.083 2.170 RESID 226 (E): HA 4.095 4.095 4.224 -0.129 RESID 226 (E): C 178.924 178.924 175.871 3.053 RESID 226 (E): CA 56.785 56.785 57.613 -0.828 RESID 226 (E): CB 30.105 30.105 30.354 -0.249 RESID 226 (E): H 8.331 8.331 8.553 -0.222 RESID 227 (L): N 116.619 116.619 122.003 -5.384 RESID 227 (L): HA 4.407 4.407 4.363 0.044 RESID 227 (L): C 175.875 175.875 176.873 -0.998 RESID 227 (L): CA 53.774 53.774 53.647 0.127 RESID 227 (L): CB 43.487 43.487 43.487 0.000 RESID 227 (L): H 8.134 8.134 8.368 -0.234 RESID 228 (I): N 121.137 121.137 125.584 -4.447 RESID 228 (I): HA 4.328 4.328 4.085 0.243 RESID 228 (I): C 178.208 178.208 175.358 2.850 RESID 228 (I): CA 59.563 59.563 60.613 -1.050 RESID 228 (I): CB 38.786 38.786 36.897 1.889 RESID 228 (I): H 8.532 8.532 8.590 -0.058 RESID 229 (S): N 118.669 118.669 123.950 -5.281 RESID 229 (S): HA 5.441 5.441 4.530 0.911 RESID 229 (S): C 180.829 180.829 173.765 7.064 RESID 229 (S): CA 57.125 57.125 58.717 -1.592 RESID 229 (S): CB 65.532 65.532 63.709 1.823 RESID 229 (S): H 8.551 8.551 8.336 0.215 RESID 230 (C): N 127.734 127.734 126.361 1.373 RESID 230 (C): HA 4.395 4.395 4.607 -0.212 RESID 230 (C): C 175.619 175.619 175.915 -0.296 RESID 230 (C): CA 59.416 59.416 58.625 0.791 RESID 230 (C): CB 30.642 30.642 28.094 2.548 RESID 230 (C): H 9.173 9.173 8.389 0.784 RESID 231 (A): N 134.201 134.201 130.677 3.524 RESID 231 (A): HA 4.107 4.107 4.345 -0.238 RESID 231 (A): C 176.556 176.556 176.947 -0.391 RESID 231 (A): CA 54.665 54.665 53.346 1.319 RESID 231 (A): CB 19.545 19.545 18.170 1.375 RESID 231 (A): H 9.264 9.264 9.150 0.114 RESID 232 (D): N 118.648 118.648 117.262 1.386 RESID 232 (D): HA 4.833 4.833 4.709 0.124 RESID 232 (D): C 176.623 176.623 176.799 -0.176 RESID 232 (D): CA 56.777 56.777 55.513 1.264 RESID 232 (D): CB 43.468 43.468 42.914 0.553 RESID 232 (D): H 8.878 8.878 7.804 1.074 RESID 233 (C): N 119.116 119.116 115.668 3.448 RESID 233 (C): HA 4.907 4.907 5.005 -0.098 RESID 233 (C): C 176.778 176.778 176.256 0.522 RESID 233 (C): CA 59.007 59.007 58.968 0.039 RESID 233 (C): CB 32.707 32.707 30.814 1.893 RESID 233 (C): H 8.462 8.462 7.853 0.609 RESID 234 (G): N 111.890 111.890 110.605 1.285 RESID 234 (G): C 180.408 180.408 174.375 6.033 RESID 234 (G): CA 46.126 46.126 44.850 1.276 RESID 234 (G): H 7.611 7.611 7.958 -0.347 RESID 235 (N): N 122.613 122.613 123.162 -0.549 RESID 235 (N): HA 4.658 4.658 4.543 0.115 RESID 235 (N): C 177.177 177.177 175.324 1.853 RESID 235 (N): CA 54.845 54.845 54.321 0.524 RESID 235 (N): CB 39.021 39.021 37.871 1.150 RESID 235 (N): H 9.045 9.045 7.850 1.195 RESID 236 (S): N 118.377 118.377 120.053 -1.676 RESID 236 (S): HA 6.012 6.012 5.264 0.748 RESID 236 (S): C 180.053 180.053 173.973 6.080 RESID 236 (S): CA 57.368 57.368 57.492 -0.124 RESID 236 (S): CB 66.815 66.815 66.189 0.626 RESID 236 (S): H 8.878 8.878 8.527 0.351 RESID 237 (G): N 106.459 106.459 106.343 0.116 RESID 237 (G): C 180.702 180.702 172.582 8.120 RESID 237 (G): CA 44.835 44.835 45.239 -0.404 RESID 237 (G): H 8.899 8.899 7.705 1.194 RESID 238 (H): N 124.158 124.158 122.053 2.105 RESID 238 (H): HA 4.979 4.979 4.802 0.177 RESID 238 (H): C 178.842 178.842 174.754 4.088 RESID 238 (H): CA 56.387 56.387 55.721 0.666 RESID 238 (H): CB 30.567 30.567 29.301 1.266 RESID 238 (H): H 8.758 8.758 7.787 0.971 RESID 239 (P): HA 3.645 3.645 3.958 -0.313 RESID 239 (P): CA 66.598 66.598 66.088 0.510 RESID 239 (P): CB 31.311 31.311 31.794 -0.483 RESID 240 (S): N 112.141 112.141 112.906 -0.765 RESID 240 (S): HA 4.080 4.080 4.140 -0.060 RESID 240 (S): C 174.410 174.410 176.151 -1.741 RESID 240 (S): CA 61.053 61.053 61.609 -0.556 RESID 240 (S): H 9.455 9.455 8.328 1.127 RESID 241 (C): N 125.662 125.662 119.227 6.435 RESID 241 (C): HA 3.916 3.916 4.131 -0.215 RESID 241 (C): C 177.170 177.170 176.159 1.011 RESID 241 (C): CA 63.436 63.436 61.286 2.150 RESID 241 (C): CB 29.452 29.452 26.212 3.240 RESID 241 (C): H 7.098 7.098 8.205 -1.107 RESID 242 (L): N 119.600 119.600 116.373 3.227 RESID 242 (L): HA 3.254 3.254 3.586 -0.332 RESID 242 (L): C 178.690 178.690 175.498 3.192 RESID 242 (L): CA 55.586 55.586 54.318 1.268 RESID 242 (L): CB 41.140 41.140 41.416 -0.276 RESID 242 (L): H 7.540 7.540 7.412 0.128 RESID 243 (K): N 111.997 111.997 115.257 -3.260 RESID 243 (K): HA 3.681 3.681 3.864 -0.183 RESID 243 (K): C 177.204 177.204 175.508 1.696 RESID 243 (K): CA 56.885 56.885 56.903 -0.018 RESID 243 (K): CB 28.150 28.150 29.219 -1.069 RESID 243 (K): H 7.341 7.341 7.175 0.166 RESID 244 (F): N 118.379 118.379 118.970 -0.591 RESID 244 (F): HA 4.912 4.912 4.663 0.249 RESID 244 (F): C 176.599 176.599 175.932 0.667 RESID 244 (F): CA 53.419 53.419 55.183 -1.764 RESID 244 (F): CB 38.367 38.367 40.247 -1.880 RESID 244 (F): H 7.799 7.799 8.255 -0.456 RESID 245 (S): N 120.314 120.314 116.870 3.444 RESID 245 (S): HA 4.694 4.694 4.760 -0.066 RESID 245 (S): C 179.449 179.449 174.211 5.238 RESID 245 (S): CA 56.382 56.382 56.634 -0.252 RESID 245 (S): CB 62.474 62.474 64.067 -1.593 RESID 245 (S): H 8.507 8.507 8.598 -0.091 RESID 246 (P): HA 4.237 4.237 4.215 0.022 RESID 246 (P): C 175.720 175.720 178.601 -2.881 RESID 246 (P): CA 66.068 66.068 65.971 0.097 RESID 246 (P): CB 31.676 31.676 31.977 -0.301 RESID 247 (E): N 116.661 116.661 118.339 -1.678 RESID 247 (E): HA 3.947 3.947 4.191 -0.244 RESID 247 (E): C 174.525 174.525 178.738 -4.213 RESID 247 (E): CA 60.126 60.126 58.779 1.347 RESID 247 (E): CB 28.702 28.702 29.467 -0.765 RESID 247 (E): H 8.670 8.670 8.485 0.185 RESID 248 (L): N 123.718 123.718 121.288 2.430 RESID 248 (L): HA 4.034 4.034 4.150 -0.116 RESID 248 (L): C 175.452 175.452 178.415 -2.963 RESID 248 (L): CA 57.924 57.924 57.085 0.839 RESID 248 (L): CB 41.611 41.611 41.712 -0.100 RESID 248 (L): H 7.775 7.775 8.001 -0.226 RESID 249 (T): N 115.509 115.509 116.387 -0.878 RESID 249 (T): HA 4.284 4.284 3.889 0.395 RESID 249 (T): C 178.469 178.469 176.505 1.964 RESID 249 (T): CA 68.032 68.032 67.690 0.342 RESID 249 (T): CB 67.965 67.965 68.783 -0.818 RESID 249 (T): H 8.117 8.117 8.628 -0.511 RESID 250 (V): N 117.059 117.059 120.468 -3.409 RESID 250 (V): HA 3.495 3.495 3.741 -0.246 RESID 250 (V): C 175.032 175.032 177.732 -2.700 RESID 250 (V): CA 66.232 66.232 65.924 0.308 RESID 250 (V): CB 31.938 31.938 31.390 0.548 RESID 250 (V): H 7.192 7.192 7.354 -0.162 RESID 251 (R): N 119.052 119.052 120.215 -1.163 RESID 251 (R): HA 4.032 4.032 4.119 -0.087 RESID 251 (R): C 173.623 173.623 179.386 -5.763 RESID 251 (R): CA 59.080 59.080 58.361 0.720 RESID 251 (R): CB 29.660 29.660 29.778 -0.118 RESID 251 (R): H 7.274 7.274 7.621 -0.347 RESID 252 (V): N 115.485 115.485 119.991 -4.506 RESID 252 (V): HA 3.788 3.788 3.692 0.096 RESID 252 (V): C 175.012 175.012 178.037 -3.025 RESID 252 (V): CA 65.351 65.351 66.103 -0.752 RESID 252 (V): CB 31.125 31.125 31.419 -0.294 RESID 252 (V): H 8.594 8.594 8.583 0.011 RESID 253 (K): N 118.099 118.099 119.265 -1.166 RESID 253 (K): HA 4.053 4.053 4.067 -0.014 RESID 253 (K): C 176.505 176.505 177.005 -0.500 RESID 253 (K): CA 58.822 58.822 58.631 0.191 RESID 253 (K): CB 32.331 32.331 32.237 0.094 RESID 253 (K): H 7.561 7.561 7.748 -0.187 RESID 254 (A): N 119.885 119.885 119.718 0.167 RESID 254 (A): HA 4.564 4.564 4.528 0.036 RESID 254 (A): C 177.019 177.019 176.996 0.023 RESID 254 (A): CA 51.498 51.498 52.114 -0.616 RESID 254 (A): CB 19.538 19.538 20.156 -0.618 RESID 254 (A): H 7.312 7.312 7.423 -0.111 RESID 255 (L): N 119.729 119.729 119.329 0.400 RESID 255 (L): HA 4.700 4.700 4.687 0.013 RESID 255 (L): C 177.988 177.988 175.836 2.152 RESID 255 (L): CA 53.270 53.270 53.247 0.023 RESID 255 (L): CB 44.412 44.412 44.608 -0.196 RESID 255 (L): H 7.573 7.573 7.485 0.088 RESID 256 (R): HA 4.452 4.452 4.243 0.209 RESID 256 (R): C 178.852 178.852 175.792 3.060 RESID 256 (R): CA 55.286 55.286 56.465 -1.179 RESID 256 (R): CB 28.297 28.297 28.741 -0.444 RESID 257 (W): N 131.839 131.839 126.673 5.166 RESID 257 (W): HA 4.428 4.428 4.592 -0.164 RESID 257 (W): C 179.085 179.085 174.930 4.155 RESID 257 (W): CA 59.359 59.359 57.856 1.502 RESID 257 (W): CB 29.381 29.381 30.786 -1.405 RESID 257 (W): H 8.516 8.516 8.101 0.415 RESID 258 (Q): N 124.273 124.273 125.299 -1.026 RESID 258 (Q): HA 5.153 5.153 4.188 0.965 RESID 258 (Q): C 180.123 180.123 173.817 6.306 RESID 258 (Q): CA 52.232 52.232 53.759 -1.527 RESID 258 (Q): CB 33.268 33.268 31.538 1.730 RESID 258 (Q): H 7.617 7.617 7.646 -0.029 RESID 259 (C): N 121.865 121.865 118.788 3.077 RESID 259 (C): HA 3.856 3.856 3.787 0.069 RESID 259 (C): C 177.759 177.759 176.516 1.243 RESID 259 (C): CA 57.285 57.285 57.325 -0.040 RESID 259 (C): CB 30.907 30.907 28.314 2.593 RESID 259 (C): H 8.867 8.867 8.087 0.780 RESID 260 (I): N 116.777 116.777 120.493 -3.716 RESID 260 (I): HA 3.658 3.658 3.595 0.063 RESID 260 (I): C 177.086 177.086 176.019 1.067 RESID 260 (I): CA 63.631 63.631 64.553 -0.922 RESID 260 (I): CB 38.314 38.314 38.487 -0.173 RESID 260 (I): H 8.394 8.394 8.526 -0.132 RESID 261 (E): N 120.777 120.777 117.133 3.644 RESID 261 (E): HA 4.091 4.091 4.141 -0.050 RESID 261 (E): C 175.124 175.124 176.533 -1.409 RESID 261 (E): CA 58.624 58.624 58.402 0.222 RESID 261 (E): CB 29.914 29.914 29.798 0.116 RESID 261 (E): H 8.004 8.004 7.749 0.255 RESID 262 (C): N 121.331 121.331 116.850 4.481 RESID 262 (C): HA 3.894 3.894 4.430 -0.536 RESID 262 (C): C 178.151 178.151 175.258 2.893 RESID 262 (C): CA 61.122 61.122 58.310 2.812 RESID 262 (C): CB 31.166 31.166 27.889 3.277 RESID 262 (C): H 7.709 7.709 7.255 0.454 RESID 263 (K): N 118.419 118.419 122.541 -4.122 RESID 263 (K): HA 3.388 3.388 3.849 -0.461 RESID 263 (K): C 177.499 177.499 176.167 1.332 RESID 263 (K): CA 57.211 57.211 57.802 -0.591 RESID 263 (K): CB 31.819 31.819 32.480 -0.661 RESID 263 (K): H 7.389 7.389 8.120 -0.731 RESID 264 (T): N 117.564 117.564 116.386 1.178 RESID 264 (T): HA 4.389 4.389 4.540 -0.151 RESID 264 (T): C 180.560 180.560 172.881 7.679 RESID 264 (T): CA 58.624 58.624 60.443 -1.819 RESID 264 (T): CB 71.649 71.649 72.094 -0.445 RESID 264 (T): H 7.894 7.894 7.646 0.248 RESID 265 (C): N 125.216 125.216 120.009 5.207 RESID 265 (C): HA 3.909 3.909 4.693 -0.784 RESID 265 (C): C 175.325 175.325 175.738 -0.413 RESID 265 (C): CA 58.449 58.449 58.378 0.071 RESID 265 (C): CB 30.989 30.989 27.911 3.078 RESID 265 (C): H 8.658 8.658 8.608 0.050 RESID 266 (S): N 125.110 125.110 121.581 3.529 RESID 266 (S): HA 4.088 4.088 4.359 -0.271 RESID 266 (S): C 179.926 179.926 174.975 4.951 RESID 266 (S): CA 62.317 62.317 59.718 2.599 RESID 266 (S): CB 64.532 64.532 63.265 1.267 RESID 266 (S): H 8.606 8.606 7.686 0.920 RESID 267 (S): N 117.213 117.213 116.205 1.008 RESID 267 (S): HA 4.789 4.789 4.658 0.131 RESID 267 (S): C 178.673 178.673 175.396 3.277 RESID 267 (S): CA 59.413 59.413 60.852 -1.439 RESID 267 (S): CB 64.262 64.262 64.378 -0.116 RESID 267 (S): H 8.711 8.711 7.537 1.174 RESID 268 (C): N 119.141 119.141 116.420 2.721 RESID 268 (C): HA 4.379 4.379 4.678 -0.299 RESID 268 (C): CA 59.273 59.273 57.604 1.669 RESID 268 (C): CB 30.931 30.931 28.594 2.337 RESID 268 (C): H 8.218 8.218 7.435 0.783 RESID 269 (R): N 120.652 120.652 120.627 0.025 RESID 269 (R): HA 4.103 4.103 4.186 -0.083 RESID 269 (R): C 178.452 178.452 174.965 3.487 RESID 269 (R): CA 56.760 56.760 56.993 -0.233 RESID 269 (R): CB 27.905 27.905 28.142 -0.237 RESID 269 (R): H 7.933 7.933 8.175 -0.242 RESID 270 (D): N 120.976 120.976 120.633 0.343 RESID 270 (D): HA 4.778 4.778 4.598 0.180 RESID 270 (D): C 176.416 176.416 175.823 0.593 RESID 270 (D): CA 54.013 54.013 53.883 0.130 RESID 270 (D): CB 42.466 42.466 41.820 0.646 RESID 270 (D): H 8.327 8.327 8.679 -0.352 RESID 271 (Q): N 123.917 123.917 117.111 6.806 RESID 271 (Q): HA 4.241 4.241 4.200 0.041 RESID 271 (Q): C 176.734 176.734 174.991 1.743 RESID 271 (Q): CA 56.684 56.684 56.929 -0.245 RESID 271 (Q): CB 29.126 29.126 28.390 0.736 RESID 271 (Q): H 8.799 8.799 8.162 0.637 RESID 272 (G): N 108.773 108.773 107.830 0.943 RESID 272 (G): C 179.239 179.239 174.708 4.531 RESID 272 (G): CA 45.611 45.611 44.402 1.209 RESID 272 (G): H 8.668 8.668 8.211 0.457 RESID 273 (K): N 120.537 120.537 121.037 -0.500 RESID 273 (K): HA 4.752 4.752 4.068 0.684 RESID 273 (K): C 177.129 177.129 178.092 -0.963 RESID 273 (K): CA 55.910 55.910 59.012 -3.102 RESID 273 (K): CB 32.762 32.762 32.463 0.299 RESID 273 (K): H 7.737 7.737 8.646 -0.909 RESID 274 (N): HA 4.554 4.554 4.550 0.004 RESID 274 (N): C 178.244 178.244 176.246 1.998 RESID 274 (N): CA 53.598 53.598 55.493 -1.895 RESID 274 (N): CB 38.361 38.361 38.319 0.042 RESID 275 (A): N 125.026 125.026 120.424 4.602 RESID 275 (A): HA 4.346 4.346 4.773 -0.427 RESID 275 (A): C 175.867 175.867 177.628 -1.761 RESID 275 (A): CA 52.631 52.631 51.940 0.691 RESID 275 (A): CB 18.932 18.932 18.478 0.454 RESID 275 (A): H 8.436 8.436 7.704 0.732 RESID 276 (D): N 119.041 119.041 119.780 -0.739 RESID 276 (D): HA 4.486 4.486 4.609 -0.123 RESID 276 (D): C 177.148 177.148 176.301 0.847 RESID 276 (D): CA 55.237 55.237 55.666 -0.429 RESID 276 (D): CB 40.461 40.461 41.235 -0.774 RESID 276 (D): H 8.329 8.329 7.972 0.357 RESID 277 (N): N 116.150 116.150 117.390 -1.240 RESID 277 (N): HA 4.708 4.708 4.757 -0.049 RESID 277 (N): C 179.306 179.306 174.727 4.579 RESID 277 (N): CA 52.664 52.664 52.822 -0.158 RESID 277 (N): CB 38.477 38.477 39.096 -0.619 RESID 277 (N): H 8.300 8.300 7.875 0.425 RESID 278 (M): N 119.303 119.303 116.945 2.358 RESID 278 (M): HA 4.386 4.386 4.424 -0.038 RESID 278 (M): C 179.724 179.724 175.623 4.101 RESID 278 (M): CA 55.470 55.470 55.349 0.121 RESID 278 (M): CB 34.682 34.682 33.191 1.491 RESID 278 (M): H 7.618 7.618 7.177 0.441 RESID 279 (L): N 125.212 125.212 123.369 1.843 RESID 279 (L): HA 4.102 4.102 3.920 0.182 RESID 279 (L): C 178.970 178.970 176.508 2.462 RESID 279 (L): CA 53.491 53.491 54.544 -1.053 RESID 279 (L): CB 43.629 43.629 41.874 1.755 RESID 279 (L): H 8.360 8.360 8.147 0.213 RESID 280 (F): N 117.908 117.908 121.838 -3.930 RESID 280 (F): HA 5.669 5.669 4.918 0.751 RESID 280 (F): C 177.956 177.956 176.239 1.717 RESID 280 (F): CA 55.228 55.228 55.054 0.174 RESID 280 (F): CB 40.577 40.577 39.191 1.386 RESID 280 (F): H 8.196 8.196 7.774 0.422 RESID 281 (C): N 125.155 125.155 125.237 -0.082 RESID 281 (C): HA 4.776 4.776 4.877 -0.101 RESID 281 (C): C 174.789 174.789 176.013 -1.224 RESID 281 (C): CA 59.909 59.909 58.850 1.059 RESID 281 (C): CB 31.958 31.958 29.638 2.320 RESID 281 (C): H 9.346 9.346 8.677 0.669 RESID 282 (D): N 131.735 131.735 127.879 3.856 RESID 282 (D): HA 4.620 4.620 4.682 -0.062 RESID 282 (D): C 178.276 178.276 176.679 1.597 RESID 282 (D): CA 57.913 57.913 56.688 1.225 RESID 282 (D): CB 42.929 42.929 41.237 1.692 RESID 282 (D): H 9.475 9.475 8.870 0.605 RESID 283 (S): N 116.429 116.429 112.477 3.952 RESID 283 (S): HA 4.612 4.612 4.605 0.007 RESID 283 (S): C 178.316 178.316 174.938 3.378 RESID 283 (S): CA 59.403 59.403 60.572 -1.169 RESID 283 (S): CB 63.466 63.466 64.826 -1.360 RESID 283 (S): H 9.715 9.715 7.820 1.895 RESID 284 (C): N 118.698 118.698 113.268 5.430 RESID 284 (C): HA 4.647 4.647 4.756 -0.109 RESID 284 (C): C 179.797 179.797 174.049 5.748 RESID 284 (C): CA 58.682 58.682 57.296 1.386 RESID 284 (C): CB 33.336 33.336 30.022 3.314 RESID 284 (C): H 8.070 8.070 7.451 0.619 RESID 285 (D): N 120.561 120.561 119.930 0.631 RESID 285 (D): HA 4.755 4.755 4.502 0.253 RESID 285 (D): C 178.127 178.127 175.069 3.058 RESID 285 (D): CA 57.283 57.283 55.898 1.385 RESID 285 (D): CB 45.137 45.137 40.086 5.051 RESID 285 (D): H 8.112 8.112 8.209 -0.097 RESID 286 (R): N 119.824 119.824 119.530 0.294 RESID 286 (R): HA 4.041 4.041 4.450 -0.409 RESID 286 (R): C 177.351 177.351 176.393 0.958 RESID 286 (R): CA 58.666 58.666 55.990 2.676 RESID 286 (R): CB 31.591 31.591 31.060 0.531 RESID 286 (R): H 8.916 8.916 7.462 1.454 RESID 287 (G): N 106.136 106.136 110.296 -4.160 RESID 287 (G): C 181.046 181.046 172.668 8.378 RESID 287 (G): CA 44.108 44.108 44.494 -0.386 RESID 287 (G): H 9.056 9.056 8.542 0.514 RESID 288 (F): N 119.000 119.000 123.251 -4.251 RESID 288 (F): HA 5.474 5.474 4.739 0.735 RESID 288 (F): C 177.169 177.169 174.867 2.302 RESID 288 (F): CA 56.048 56.048 56.716 -0.668 RESID 288 (F): CB 44.719 44.719 43.143 1.576 RESID 288 (F): H 8.705 8.705 8.851 -0.146 RESID 289 (H): N 122.062 122.062 123.375 -1.313 RESID 289 (H): HA 4.661 4.661 4.404 0.257 RESID 289 (H): C 175.027 175.027 176.352 -1.325 RESID 289 (H): CA 58.441 58.441 58.192 0.249 RESID 289 (H): CB 30.009 30.009 30.894 -0.885 RESID 289 (H): H 8.755 8.755 8.331 0.424 RESID 290 (M): N 124.713 124.713 122.004 2.709 RESID 290 (M): HA 3.849 3.849 3.921 -0.072 RESID 290 (M): C 174.913 174.913 178.280 -3.367 RESID 290 (M): CA 61.039 61.039 60.438 0.601 RESID 290 (M): CB 32.635 32.635 33.045 -0.411 RESID 290 (M): H 8.946 8.946 9.043 -0.097 RESID 291 (E): N 115.775 115.775 118.034 -2.259 RESID 291 (E): HA 4.237 4.237 4.172 0.065 RESID 291 (E): C 176.818 176.818 177.418 -0.600 RESID 291 (E): CA 58.340 58.340 58.910 -0.570 RESID 291 (E): CB 28.537 28.537 29.586 -1.049 RESID 291 (E): H 9.868 9.868 8.505 1.363 RESID 292 (C): N 118.568 118.568 116.618 1.950 RESID 292 (C): HA 4.378 4.378 4.475 -0.097 RESID 292 (C): C 177.626 177.626 176.364 1.262 RESID 292 (C): CA 60.264 60.264 59.366 0.898 RESID 292 (C): CB 30.836 30.836 26.296 4.540 RESID 292 (C): H 7.795 7.795 8.380 -0.585 RESID 293 (C): N 119.120 119.120 120.719 -1.599 RESID 293 (C): HA 4.213 4.213 4.546 -0.333 RESID 293 (C): C 181.398 181.398 174.276 7.122 RESID 293 (C): CA 61.151 61.151 60.301 0.850 RESID 293 (C): CB 29.148 29.148 28.287 0.861 RESID 293 (C): H 6.903 6.903 8.330 -1.427 RESID 294 (D): N 119.087 119.087 121.984 -2.897 RESID 294 (D): HA 4.904 4.904 4.945 -0.041 RESID 294 (D): CA 50.151 50.151 51.189 -1.038 RESID 294 (D): CB 43.224 43.224 42.781 0.443 RESID 294 (D): H 7.886 7.886 8.494 -0.608 RESID 295 (P): HA 5.148 5.148 4.683 0.465 RESID 295 (P): CA 62.306 62.306 61.515 0.791 RESID 295 (P): CB 32.939 32.939 31.391 1.548 RESID 296 (P): HA 4.203 4.203 4.541 -0.338 RESID 296 (P): C 176.442 176.442 176.826 -0.384 RESID 296 (P): CA 63.385 63.385 63.327 0.058 RESID 296 (P): CB 32.020 32.020 31.852 0.168 RESID 297 (L): N 122.426 122.426 124.925 -2.499 RESID 297 (L): HA 4.633 4.633 4.388 0.245 RESID 297 (L): C 176.489 176.489 177.393 -0.904 RESID 297 (L): CA 53.747 53.747 55.276 -1.528 RESID 297 (L): CB 44.388 44.388 42.817 1.571 RESID 297 (L): H 7.748 7.748 8.144 -0.396 RESID 298 (T): HA 4.311 4.311 4.423 -0.112 RESID 298 (T): C 179.279 179.279 174.923 4.356 RESID 298 (T): CA 61.422 61.422 62.044 -0.622 RESID 298 (T): CB 69.485 69.485 70.054 -0.569 RESID 299 (R): N 119.963 119.963 120.443 -0.480 RESID 299 (R): HA 4.409 4.409 4.539 -0.130 RESID 299 (R): C 178.617 178.617 175.017 3.600 RESID 299 (R): CA 54.247 54.247 54.678 -0.431 RESID 299 (R): CB 32.795 32.795 31.842 0.953 RESID 299 (R): H 7.386 7.386 7.758 -0.372 RESID 300 (M): N 123.915 123.915 122.692 1.223 RESID 300 (M): HA 4.425 4.425 4.586 -0.161 RESID 300 (M): C 178.876 178.876 174.517 4.359 RESID 300 (M): CA 53.493 53.493 53.492 0.001 RESID 300 (M): CB 31.377 31.377 32.596 -1.219 RESID 300 (M): H 8.747 8.747 8.369 0.378 RESID 301 (P): HA 4.413 4.413 4.475 -0.062 RESID 301 (P): C 177.053 177.053 176.353 0.700 RESID 301 (P): CA 62.852 62.852 62.629 0.223 RESID 301 (P): CB 32.085 32.085 32.110 -0.025 RESID 302 (K): N 121.496 121.496 125.022 -3.526 RESID 302 (K): HA 4.403 4.403 4.266 0.137 RESID 302 (K): C 176.428 176.428 177.154 -0.726 RESID 302 (K): CA 55.624 55.624 56.648 -1.024 RESID 302 (K): CB 32.934 32.934 32.026 0.908 RESID 302 (K): H 8.439 8.439 8.518 -0.079 RESID 303 (G): N 110.749 110.749 112.132 -1.383 RESID 303 (G): C 180.490 180.490 173.359 7.131 RESID 303 (G): CA 44.422 44.422 44.530 -0.108 RESID 303 (G): H 8.246 8.246 8.147 0.099 RESID 304 (M): N 120.938 120.938 121.347 -0.409 RESID 304 (M): HA 4.424 4.424 4.780 -0.356 RESID 304 (M): C 177.863 177.863 175.748 2.115 RESID 304 (M): CA 56.367 56.367 55.387 0.980 RESID 304 (M): CB 33.525 33.525 34.114 -0.589 RESID 304 (M): H 8.264 8.264 8.265 -0.001 RESID 305 (W): N 128.836 128.836 127.053 1.783 RESID 305 (W): HA 4.562 4.562 4.974 -0.412 RESID 305 (W): C 180.941 180.941 173.945 6.996 RESID 305 (W): CA 59.611 59.611 56.478 3.133 RESID 305 (W): CB 30.463 30.463 31.487 -1.024 RESID 305 (W): H 9.555 9.555 8.749 0.806 RESID 306 (I): N 126.194 126.194 126.384 -0.190 RESID 306 (I): HA 4.768 4.768 4.125 0.643 RESID 306 (I): C 178.370 178.370 174.794 3.576 RESID 306 (I): CA 57.668 57.668 57.615 0.052 RESID 306 (I): CB 39.435 39.435 39.786 -0.351 RESID 306 (I): H 6.871 6.871 7.677 -0.806 RESID 307 (C): N 132.227 132.227 124.008 8.219 RESID 307 (C): HA 3.361 3.361 3.846 -0.485 RESID 307 (C): C 178.670 178.670 176.115 2.555 RESID 307 (C): CA 57.976 57.976 56.496 1.480 RESID 307 (C): CB 34.859 34.859 29.254 5.605 RESID 307 (C): H 9.208 9.208 7.971 1.237 RESID 308 (Q): N 113.729 113.729 121.084 -7.355 RESID 308 (Q): HA 3.946 3.946 3.846 0.100 RESID 308 (Q): C 177.272 177.272 177.068 0.204 RESID 308 (Q): CA 56.675 56.675 58.525 -1.850 RESID 308 (Q): CB 27.957 27.957 28.307 -0.350 RESID 308 (Q): H 7.881 7.881 8.514 -0.633 RESID 309 (I): N 124.882 124.882 118.127 6.755 RESID 309 (I): HA 3.832 3.832 3.843 -0.011 RESID 309 (I): C 175.190 175.190 177.316 -2.126 RESID 309 (I): CA 64.170 64.170 63.314 0.856 RESID 309 (I): CB 37.521 37.521 37.759 -0.238 RESID 309 (I): H 8.785 8.785 7.444 1.341 RESID 310 (C): N 124.112 124.112 117.755 6.357 RESID 310 (C): HA 3.759 3.759 4.335 -0.576 RESID 310 (C): CA 63.763 63.763 60.056 3.707 RESID 310 (C): CB 29.277 29.277 28.506 0.771 RESID 310 (C): H 8.145 8.145 7.431 0.714 RESID 311 (R): N 119.148 119.148 119.772 -0.624 RESID 311 (R): HA 4.368 4.368 4.749 -0.381 RESID 311 (R): CA 53.726 53.726 53.322 0.404 RESID 311 (R): CB 30.758 30.758 31.730 -0.972 RESID 311 (R): H 7.926 7.926 7.880 0.046 RESID 312 (P): HA 4.479 4.479 4.553 -0.074 RESID 312 (P): C 177.008 177.008 176.940 0.068 RESID 312 (P): CA 63.475 63.475 62.480 0.995 RESID 312 (P): CB 31.987 31.987 32.266 -0.279 N HA C CA CB H RESID 208 (I): 0.221 -0.082 4.811 -0.409 1.051 -0.191 RESID 209 (C): 5.153 -0.927 0.715 -0.010 2.551 0.439 RESID 210 (S): 1.844 -0.250 5.098 0.244 -0.010 0.214 RESID 211 (F): 2.704 -0.270 0.509 0.530 0.188 1.115 RESID 212 (C): 2.647 0.111 2.114 1.100 4.112 0.407 RESID 213 (L): -0.104 0.140 1.340 1.375 -1.806 0.096 RESID 214 (G): 5.081 ----- 5.680 -0.317 ----- 1.543 RESID 215 (T): -6.075 0.280 -1.015 -0.028 2.250 -0.177 RESID 216 (K): 1.464 0.692 -1.523 -2.568 -0.370 0.840 RESID 217 (E): 0.795 -0.027 0.328 -0.466 0.497 -0.132 RESID 218 (Q): -0.435 -0.656 6.940 0.348 0.889 -0.716 RESID 219 (N): 3.898 -0.284 -1.289 0.111 -3.772 0.301 RESID 220 (R): -1.459 0.016 -0.460 0.294 -0.285 -0.705 RESID 221 (E): 0.011 -0.050 3.337 -0.122 1.155 -0.338 RESID 222 (K): -3.292 -0.379 3.679 -0.936 -2.257 -0.052 RESID 223 (K): -1.684 0.223 5.687 -0.387 0.025 -0.158 RESID 224 (P): ----- -0.797 ----- 0.684 -0.412 ----- RESID 225 (E): 0.950 -0.354 5.857 0.861 -1.490 -0.989 RESID 226 (E): 2.170 -0.129 3.053 -0.828 -0.249 -0.222 RESID 227 (L): -5.384 0.044 -0.998 0.127 0.000 -0.234 RESID 228 (I): -4.447 0.243 2.850 -1.050 1.889 -0.058 RESID 229 (S): -5.281 0.911 7.064 -1.592 1.823 0.215 RESID 230 (C): 1.373 -0.212 -0.296 0.791 2.548 0.784 RESID 231 (A): 3.524 -0.238 -0.391 1.319 1.375 0.114 RESID 232 (D): 1.386 0.124 -0.176 1.264 0.553 1.074 RESID 233 (C): 3.448 -0.098 0.522 0.039 1.893 0.609 RESID 234 (G): 1.285 ----- 6.033 1.276 ----- -0.347 RESID 235 (N): -0.549 0.115 1.853 0.524 1.150 1.195 RESID 236 (S): -1.676 0.748 6.080 -0.124 0.626 0.351 RESID 237 (G): 0.116 ----- 8.120 -0.404 ----- 1.194 RESID 238 (H): 2.105 0.177 4.088 0.666 1.266 0.971 RESID 239 (P): ----- -0.313 ----- 0.510 -0.483 ----- RESID 240 (S): -0.765 -0.060 -1.741 -0.556 ----- 1.127 RESID 241 (C): 6.435 -0.215 1.011 2.150 3.240 -1.107 RESID 242 (L): 3.227 -0.332 3.192 1.268 -0.276 0.128 RESID 243 (K): -3.260 -0.183 1.696 -0.018 -1.069 0.166 RESID 244 (F): -0.591 0.249 0.667 -1.764 -1.880 -0.456 RESID 245 (S): 3.444 -0.066 5.238 -0.252 -1.593 -0.091 RESID 246 (P): ----- 0.022 -2.881 0.097 -0.301 ----- RESID 247 (E): -1.678 -0.244 -4.213 1.347 -0.765 0.185 RESID 248 (L): 2.430 -0.116 -2.963 0.839 -0.100 -0.226 RESID 249 (T): -0.878 0.395 1.964 0.342 -0.818 -0.511 RESID 250 (V): -3.409 -0.246 -2.700 0.308 0.548 -0.162 RESID 251 (R): -1.163 -0.087 -5.763 0.720 -0.118 -0.347 RESID 252 (V): -4.506 0.096 -3.025 -0.752 -0.294 0.011 RESID 253 (K): -1.166 -0.014 -0.500 0.191 0.094 -0.187 RESID 254 (A): 0.167 0.036 0.023 -0.616 -0.618 -0.111 RESID 255 (L): 0.400 0.013 2.152 0.023 -0.196 0.088 RESID 256 (R): ----- 0.209 3.060 -1.179 -0.444 ----- RESID 257 (W): 5.166 -0.164 4.155 1.502 -1.405 0.415 RESID 258 (Q): -1.026 0.965 6.306 -1.527 1.730 -0.029 RESID 259 (C): 3.077 0.069 1.243 -0.040 2.593 0.780 RESID 260 (I): -3.716 0.063 1.067 -0.922 -0.173 -0.132 RESID 261 (E): 3.644 -0.050 -1.409 0.222 0.116 0.255 RESID 262 (C): 4.481 -0.536 2.893 2.812 3.277 0.454 RESID 263 (K): -4.122 -0.461 1.332 -0.591 -0.661 -0.731 RESID 264 (T): 1.178 -0.151 7.679 -1.819 -0.445 0.248 RESID 265 (C): 5.207 -0.784 -0.413 0.071 3.078 0.050 RESID 266 (S): 3.529 -0.271 4.951 2.599 1.267 0.920 RESID 267 (S): 1.008 0.131 3.277 -1.439 -0.116 1.174 RESID 268 (C): 2.721 -0.299 ----- 1.669 2.337 0.783 RESID 269 (R): 0.025 -0.083 3.487 -0.233 -0.237 -0.242 RESID 270 (D): 0.343 0.180 0.593 0.130 0.646 -0.352 RESID 271 (Q): 6.806 0.041 1.743 -0.245 0.736 0.637 RESID 272 (G): 0.943 ----- 4.531 1.209 ----- 0.457 RESID 273 (K): -0.500 0.684 -0.963 -3.102 0.299 -0.909 RESID 274 (N): ----- 0.004 1.998 -1.895 0.042 ----- RESID 275 (A): 4.602 -0.427 -1.761 0.691 0.454 0.732 RESID 276 (D): -0.739 -0.123 0.847 -0.429 -0.774 0.357 RESID 277 (N): -1.240 -0.049 4.579 -0.158 -0.619 0.425 RESID 278 (M): 2.358 -0.038 4.101 0.121 1.491 0.441 RESID 279 (L): 1.843 0.182 2.462 -1.053 1.755 0.213 RESID 280 (F): -3.930 0.751 1.717 0.174 1.386 0.422 RESID 281 (C): -0.082 -0.101 -1.224 1.059 2.320 0.669 RESID 282 (D): 3.856 -0.062 1.597 1.225 1.692 0.605 RESID 283 (S): 3.952 0.007 3.378 -1.169 -1.360 1.895 RESID 284 (C): 5.430 -0.109 5.748 1.386 3.314 0.619 RESID 285 (D): 0.631 0.253 3.058 1.385 5.051 -0.097 RESID 286 (R): 0.294 -0.409 0.958 2.676 0.531 1.454 RESID 287 (G): -4.160 ----- 8.378 -0.386 ----- 0.514 RESID 288 (F): -4.251 0.735 2.302 -0.668 1.576 -0.146 RESID 289 (H): -1.313 0.257 -1.325 0.249 -0.885 0.424 RESID 290 (M): 2.709 -0.072 -3.367 0.601 -0.411 -0.097 RESID 291 (E): -2.259 0.065 -0.600 -0.570 -1.049 1.363 RESID 292 (C): 1.950 -0.097 1.262 0.898 4.540 -0.585 RESID 293 (C): -1.599 -0.333 7.122 0.850 0.861 -1.427 RESID 294 (D): -2.897 -0.041 ----- -1.038 0.443 -0.608 RESID 295 (P): ----- 0.465 ----- 0.791 1.548 ----- RESID 296 (P): ----- -0.338 -0.384 0.058 0.168 ----- RESID 297 (L): -2.499 0.245 -0.904 -1.528 1.571 -0.396 RESID 298 (T): ----- -0.112 4.356 -0.622 -0.569 ----- RESID 299 (R): -0.480 -0.130 3.600 -0.431 0.953 -0.372 RESID 300 (M): 1.223 -0.161 4.359 0.001 -1.219 0.378 RESID 301 (P): ----- -0.062 0.700 0.223 -0.025 ----- RESID 302 (K): -3.526 0.137 -0.726 -1.024 0.908 -0.079 RESID 303 (G): -1.383 ----- 7.131 -0.108 ----- 0.099 RESID 304 (M): -0.409 -0.356 2.115 0.980 -0.589 -0.001 RESID 305 (W): 1.783 -0.412 6.996 3.133 -1.024 0.806 RESID 306 (I): -0.190 0.643 3.576 0.052 -0.351 -0.806 RESID 307 (C): 8.219 -0.485 2.555 1.480 5.605 1.237 RESID 308 (Q): -7.355 0.100 0.204 -1.850 -0.350 -0.633 RESID 309 (I): 6.755 -0.011 -2.126 0.856 -0.238 1.341 RESID 310 (C): 6.357 -0.576 ----- 3.707 0.771 0.714 RESID 311 (R): -0.624 -0.381 ----- 0.404 -0.972 0.046 RESID 312 (P): ----- -0.074 0.068 0.995 -0.279 ----- DATA CS_STAT_INFO N RMS: 3.219 ppm Count: 95 Average Difference: -0.529 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 112 Average Difference: 0.033 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 3.558 ppm Count: 99 Average Difference: -1.923 +/- 3.009 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 106 Average Difference: -0.159 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.639 ppm Count: 99 Average Difference: -0.506 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 95 Average Difference: -0.199 +/- 0.638 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.640 -0.230 RESID 207 (P): C 178.375 178.375 175.461 2.914 RESID 207 (P): CA 63.767 63.767 62.715 1.052 RESID 207 (P): CB 30.886 30.886 29.798 1.088 RESID 208 (I): N 117.219 117.219 116.655 0.564 RESID 208 (I): HA 4.536 4.536 4.525 0.011 RESID 208 (I): C 179.146 179.146 174.383 4.763 RESID 208 (I): CA 58.339 58.339 58.963 -0.624 RESID 208 (I): CB 42.331 42.331 41.106 1.225 RESID 208 (I): H 7.432 7.432 7.644 -0.212 RESID 209 (C): N 125.214 125.214 122.968 2.246 RESID 209 (C): HA 3.977 3.977 4.732 -0.755 RESID 209 (C): C 176.563 176.563 176.495 0.068 RESID 209 (C): CA 57.732 57.732 58.815 -1.083 RESID 209 (C): CB 30.994 30.994 28.092 2.902 RESID 209 (C): H 8.649 8.649 8.493 0.156 RESID 210 (S): N 125.162 125.162 123.999 1.163 RESID 210 (S): HA 4.033 4.033 4.280 -0.247 RESID 210 (S): C 179.627 179.627 174.919 4.708 RESID 210 (S): CA 61.188 61.188 60.550 0.638 RESID 210 (S): CB 63.246 63.246 63.004 0.242 RESID 210 (S): H 9.038 9.038 8.872 0.166 RESID 211 (F): N 120.857 120.857 117.997 2.860 RESID 211 (F): HA 4.402 4.402 4.622 -0.220 RESID 211 (F): C 176.944 176.944 177.046 -0.102 RESID 211 (F): CA 60.438 60.438 59.926 0.512 RESID 211 (F): CB 40.057 40.057 40.274 -0.217 RESID 211 (F): H 8.909 8.909 7.647 1.262 RESID 212 (C): N 116.889 116.889 114.762 2.127 RESID 212 (C): HA 4.950 4.950 4.868 0.082 RESID 212 (C): C 177.348 177.348 175.390 1.958 RESID 212 (C): CA 58.542 58.542 57.075 1.467 RESID 212 (C): CB 32.484 32.484 28.754 3.730 RESID 212 (C): H 8.193 8.193 7.744 0.449 RESID 213 (L): N 119.860 119.860 119.958 -0.098 RESID 213 (L): HA 4.291 4.291 4.179 0.112 RESID 213 (L): C 177.769 177.769 176.479 1.290 RESID 213 (L): CA 57.071 57.071 55.347 1.724 RESID 213 (L): CB 38.065 38.065 39.862 -1.797 RESID 213 (L): H 8.078 8.078 8.029 0.049 RESID 214 (G): N 110.164 110.164 105.062 5.102 RESID 214 (G): C 179.682 179.682 173.645 6.037 RESID 214 (G): CA 43.393 43.393 43.632 -0.239 RESID 214 (G): H 9.083 9.083 7.527 1.556 RESID 215 (T): N 107.402 107.402 113.488 -6.086 RESID 215 (T): HA 4.911 4.911 4.543 0.368 RESID 215 (T): C 175.798 175.798 176.473 -0.675 RESID 215 (T): CA 60.287 60.287 60.394 -0.107 RESID 215 (T): CB 72.952 72.952 70.685 2.267 RESID 215 (T): H 7.886 7.886 8.191 -0.305 RESID 216 (K): N 120.544 120.544 119.651 0.893 RESID 216 (K): HA 4.940 4.940 4.292 0.648 RESID 216 (K): C 176.739 176.739 178.170 -1.431 RESID 216 (K): CA 57.260 57.260 59.581 -2.321 RESID 216 (K): CB 31.418 31.418 31.969 -0.551 RESID 216 (K): H 9.323 9.323 8.990 0.333 RESID 217 (E): N 117.960 117.960 116.015 1.945 RESID 217 (E): HA 4.178 4.178 4.368 -0.190 RESID 217 (E): C 177.263 177.263 176.311 0.952 RESID 217 (E): CA 57.289 57.289 55.899 1.390 RESID 217 (E): CB 30.212 30.212 29.500 0.712 RESID 217 (E): H 8.030 8.030 8.417 -0.387 RESID 218 (Q): N 117.536 117.536 119.647 -2.111 RESID 218 (Q): HA 3.930 3.930 4.503 -0.573 RESID 218 (Q): C 180.738 180.738 173.894 6.844 RESID 218 (Q): CA 55.303 55.303 55.261 0.042 RESID 218 (Q): CB 32.489 32.489 31.171 1.318 RESID 218 (Q): H 7.298 7.298 7.759 -0.461 RESID 219 (N): N 124.282 124.282 121.510 2.772 RESID 219 (N): HA 4.116 4.116 4.345 -0.229 RESID 219 (N): C 175.692 175.692 177.051 -1.359 RESID 219 (N): CA 51.233 51.233 51.738 -0.505 RESID 219 (N): CB 36.346 36.346 39.887 -3.541 RESID 219 (N): H 8.693 8.693 8.485 0.208 RESID 220 (R): N 119.114 119.114 120.282 -1.168 RESID 220 (R): HA 3.984 3.984 3.982 0.002 RESID 220 (R): C 175.619 175.619 176.066 -0.447 RESID 220 (R): CA 59.703 59.703 59.333 0.370 RESID 220 (R): CB 29.998 29.998 30.288 -0.290 RESID 220 (R): H 8.074 8.074 8.756 -0.682 RESID 221 (E): N 116.768 116.768 116.921 -0.153 RESID 221 (E): HA 4.330 4.330 4.381 -0.051 RESID 221 (E): C 178.806 178.806 175.415 3.391 RESID 221 (E): CA 55.302 55.302 55.420 -0.118 RESID 221 (E): CB 29.462 29.462 28.166 1.296 RESID 221 (E): H 7.479 7.479 7.810 -0.331 RESID 222 (K): N 113.528 113.528 115.695 -2.167 RESID 222 (K): HA 3.504 3.504 3.979 -0.475 RESID 222 (K): C 178.780 178.780 175.253 3.527 RESID 222 (K): CA 56.933 56.933 57.698 -0.765 RESID 222 (K): CB 28.448 28.448 30.190 -1.742 RESID 222 (K): H 8.141 8.141 8.042 0.099 RESID 223 (K): N 118.859 118.859 119.268 -0.409 RESID 223 (K): HA 4.772 4.772 4.581 0.191 RESID 223 (K): C 180.241 180.241 174.459 5.782 RESID 223 (K): CA 53.025 53.025 53.027 -0.002 RESID 223 (K): CB 33.783 33.783 34.462 -0.679 RESID 223 (K): H 7.704 7.704 7.863 -0.159 RESID 224 (P): HA 4.170 4.170 4.808 -0.638 RESID 224 (P): CA 63.143 63.143 62.464 0.679 RESID 224 (P): CB 31.879 31.879 32.218 -0.339 RESID 225 (E): N 124.417 124.417 123.692 0.725 RESID 225 (E): HA 4.099 4.099 4.426 -0.327 RESID 225 (E): C 180.423 180.423 174.593 5.830 RESID 225 (E): CA 56.664 56.664 55.850 0.814 RESID 225 (E): CB 31.525 31.525 32.804 -1.279 RESID 225 (E): H 8.153 8.153 9.131 -0.978 RESID 226 (E): N 124.253 124.253 123.370 0.883 RESID 226 (E): HA 4.095 4.095 4.312 -0.217 RESID 226 (E): C 178.924 178.924 175.705 3.219 RESID 226 (E): CA 56.785 56.785 57.023 -0.238 RESID 226 (E): CB 30.105 30.105 30.260 -0.155 RESID 226 (E): H 8.331 8.331 8.577 -0.246 RESID 227 (L): N 116.619 116.619 120.666 -4.047 RESID 227 (L): HA 4.407 4.407 4.531 -0.124 RESID 227 (L): C 175.875 175.875 176.955 -1.080 RESID 227 (L): CA 53.774 53.774 53.497 0.277 RESID 227 (L): CB 43.487 43.487 43.404 0.083 RESID 227 (L): H 8.134 8.134 8.263 -0.129 RESID 228 (I): N 121.137 121.137 122.630 -1.493 RESID 228 (I): HA 4.328 4.328 4.140 0.188 RESID 228 (I): C 178.208 178.208 175.418 2.790 RESID 228 (I): CA 59.563 59.563 60.430 -0.867 RESID 228 (I): CB 38.786 38.786 36.901 1.885 RESID 228 (I): H 8.532 8.532 8.637 -0.105 RESID 229 (S): N 118.669 118.669 123.246 -4.577 RESID 229 (S): HA 5.441 5.441 4.672 0.769 RESID 229 (S): C 180.829 180.829 174.014 6.815 RESID 229 (S): CA 57.125 57.125 58.970 -1.845 RESID 229 (S): CB 65.532 65.532 64.047 1.485 RESID 229 (S): H 8.551 8.551 8.552 -0.001 RESID 230 (C): N 127.734 127.734 124.330 3.404 RESID 230 (C): HA 4.395 4.395 4.753 -0.358 RESID 230 (C): C 175.619 175.619 175.617 0.002 RESID 230 (C): CA 59.416 59.416 58.241 1.175 RESID 230 (C): CB 30.642 30.642 27.960 2.682 RESID 230 (C): H 9.173 9.173 8.448 0.725 RESID 231 (A): N 134.201 134.201 130.797 3.404 RESID 231 (A): HA 4.107 4.107 4.344 -0.237 RESID 231 (A): C 176.556 176.556 177.237 -0.681 RESID 231 (A): CA 54.665 54.665 53.364 1.301 RESID 231 (A): CB 19.545 19.545 18.435 1.110 RESID 231 (A): H 9.264 9.264 9.153 0.111 RESID 232 (D): N 118.648 118.648 118.067 0.581 RESID 232 (D): HA 4.833 4.833 4.817 0.016 RESID 232 (D): C 176.623 176.623 176.934 -0.311 RESID 232 (D): CA 56.777 56.777 55.801 0.976 RESID 232 (D): CB 43.468 43.468 42.847 0.621 RESID 232 (D): H 8.878 8.878 7.785 1.093 RESID 233 (C): N 119.116 119.116 116.676 2.440 RESID 233 (C): HA 4.907 4.907 4.984 -0.077 RESID 233 (C): C 176.778 176.778 176.222 0.556 RESID 233 (C): CA 59.007 59.007 57.350 1.657 RESID 233 (C): CB 32.707 32.707 30.376 2.331 RESID 233 (C): H 8.462 8.462 7.775 0.687 RESID 234 (G): N 111.890 111.890 109.716 2.174 RESID 234 (G): C 180.408 180.408 174.629 5.779 RESID 234 (G): CA 46.126 46.126 44.853 1.272 RESID 234 (G): H 7.611 7.611 7.933 -0.322 RESID 235 (N): N 122.613 122.613 122.644 -0.031 RESID 235 (N): HA 4.658 4.658 4.565 0.093 RESID 235 (N): C 177.177 177.177 175.048 2.129 RESID 235 (N): CA 54.845 54.845 54.243 0.602 RESID 235 (N): CB 39.021 39.021 38.124 0.897 RESID 235 (N): H 9.045 9.045 7.805 1.240 RESID 236 (S): N 118.377 118.377 118.340 0.037 RESID 236 (S): HA 6.012 6.012 5.431 0.581 RESID 236 (S): C 180.053 180.053 173.713 6.340 RESID 236 (S): CA 57.368 57.368 56.412 0.956 RESID 236 (S): CB 66.815 66.815 66.675 0.140 RESID 236 (S): H 8.878 8.878 8.414 0.464 RESID 237 (G): N 106.459 106.459 106.114 0.345 RESID 237 (G): C 180.702 180.702 172.691 8.011 RESID 237 (G): CA 44.835 44.835 45.376 -0.541 RESID 237 (G): H 8.899 8.899 7.689 1.210 RESID 238 (H): N 124.158 124.158 122.319 1.839 RESID 238 (H): HA 4.979 4.979 4.650 0.329 RESID 238 (H): C 178.842 178.842 174.712 4.130 RESID 238 (H): CA 56.387 56.387 56.076 0.311 RESID 238 (H): CB 30.567 30.567 29.149 1.417 RESID 238 (H): H 8.758 8.758 7.801 0.957 RESID 239 (P): HA 3.645 3.645 3.743 -0.098 RESID 239 (P): CA 66.598 66.598 65.821 0.777 RESID 239 (P): CB 31.311 31.311 31.800 -0.489 RESID 240 (S): N 112.141 112.141 113.716 -1.575 RESID 240 (S): HA 4.080 4.080 4.175 -0.095 RESID 240 (S): C 174.410 174.410 176.220 -1.810 RESID 240 (S): CA 61.053 61.053 61.437 -0.384 RESID 240 (S): H 9.455 9.455 7.984 1.471 RESID 241 (C): N 125.662 125.662 119.561 6.101 RESID 241 (C): HA 3.916 3.916 4.197 -0.281 RESID 241 (C): C 177.170 177.170 176.591 0.579 RESID 241 (C): CA 63.436 63.436 61.707 1.729 RESID 241 (C): CB 29.452 29.452 26.658 2.794 RESID 241 (C): H 7.098 7.098 8.278 -1.180 RESID 242 (L): N 119.600 119.600 116.395 3.205 RESID 242 (L): HA 3.254 3.254 3.773 -0.519 RESID 242 (L): C 178.690 178.690 175.840 2.850 RESID 242 (L): CA 55.586 55.586 54.695 0.891 RESID 242 (L): CB 41.140 41.140 41.749 -0.609 RESID 242 (L): H 7.540 7.540 7.546 -0.006 RESID 243 (K): N 111.997 111.997 114.889 -2.892 RESID 243 (K): HA 3.681 3.681 3.950 -0.269 RESID 243 (K): C 177.204 177.204 175.751 1.453 RESID 243 (K): CA 56.885 56.885 56.904 -0.019 RESID 243 (K): CB 28.150 28.150 29.077 -0.927 RESID 243 (K): H 7.341 7.341 7.388 -0.047 RESID 244 (F): N 118.379 118.379 119.346 -0.967 RESID 244 (F): HA 4.912 4.912 4.664 0.248 RESID 244 (F): C 176.599 176.599 176.209 0.390 RESID 244 (F): CA 53.419 53.419 55.606 -2.187 RESID 244 (F): CB 38.367 38.367 39.998 -1.631 RESID 244 (F): H 7.799 7.799 8.373 -0.574 RESID 245 (S): N 120.314 120.314 116.822 3.492 RESID 245 (S): HA 4.694 4.694 4.755 -0.061 RESID 245 (S): C 179.449 179.449 173.860 5.589 RESID 245 (S): CA 56.382 56.382 55.800 0.582 RESID 245 (S): CB 62.474 62.474 64.115 -1.641 RESID 245 (S): H 8.507 8.507 8.383 0.124 RESID 246 (P): HA 4.237 4.237 4.147 0.090 RESID 246 (P): C 175.720 175.720 178.494 -2.774 RESID 246 (P): CA 66.068 66.068 65.767 0.301 RESID 246 (P): CB 31.676 31.676 31.738 -0.062 RESID 247 (E): N 116.661 116.661 116.756 -0.095 RESID 247 (E): HA 3.947 3.947 4.090 -0.143 RESID 247 (E): C 174.525 174.525 178.608 -4.083 RESID 247 (E): CA 60.126 60.126 59.266 0.860 RESID 247 (E): CB 28.702 28.702 28.857 -0.155 RESID 247 (E): H 8.670 8.670 8.742 -0.072 RESID 248 (L): N 123.718 123.718 122.216 1.502 RESID 248 (L): HA 4.034 4.034 4.370 -0.336 RESID 248 (L): C 175.452 175.452 178.866 -3.414 RESID 248 (L): CA 57.924 57.924 57.590 0.334 RESID 248 (L): CB 41.611 41.611 41.487 0.124 RESID 248 (L): H 7.775 7.775 7.764 0.011 RESID 249 (T): N 115.509 115.509 116.712 -1.203 RESID 249 (T): HA 4.284 4.284 3.999 0.285 RESID 249 (T): C 178.469 178.469 176.664 1.805 RESID 249 (T): CA 68.032 68.032 68.042 -0.010 RESID 249 (T): CB 67.965 67.965 68.392 -0.427 RESID 249 (T): H 8.117 8.117 8.796 -0.679 RESID 250 (V): N 117.059 117.059 120.436 -3.377 RESID 250 (V): HA 3.495 3.495 3.739 -0.244 RESID 250 (V): C 175.032 175.032 177.872 -2.840 RESID 250 (V): CA 66.232 66.232 65.773 0.459 RESID 250 (V): CB 31.938 31.938 31.241 0.697 RESID 250 (V): H 7.192 7.192 7.494 -0.302 RESID 251 (R): N 119.052 119.052 120.024 -0.972 RESID 251 (R): HA 4.032 4.032 4.159 -0.127 RESID 251 (R): C 173.623 173.623 178.844 -5.221 RESID 251 (R): CA 59.080 59.080 58.595 0.485 RESID 251 (R): CB 29.660 29.660 30.042 -0.382 RESID 251 (R): H 7.274 7.274 7.494 -0.220 RESID 252 (V): N 115.485 115.485 119.578 -4.093 RESID 252 (V): HA 3.788 3.788 3.812 -0.024 RESID 252 (V): C 175.012 175.012 177.873 -2.861 RESID 252 (V): CA 65.351 65.351 66.057 -0.706 RESID 252 (V): CB 31.125 31.125 31.786 -0.661 RESID 252 (V): H 8.594 8.594 8.433 0.161 RESID 253 (K): N 118.099 118.099 120.180 -2.081 RESID 253 (K): HA 4.053 4.053 4.019 0.034 RESID 253 (K): C 176.505 176.505 177.182 -0.677 RESID 253 (K): CA 58.822 58.822 58.923 -0.101 RESID 253 (K): CB 32.331 32.331 32.273 0.058 RESID 253 (K): H 7.561 7.561 8.260 -0.699 RESID 254 (A): N 119.885 119.885 119.745 0.140 RESID 254 (A): HA 4.564 4.564 4.565 -0.001 RESID 254 (A): C 177.019 177.019 176.834 0.185 RESID 254 (A): CA 51.498 51.498 51.600 -0.102 RESID 254 (A): CB 19.538 19.538 19.527 0.011 RESID 254 (A): H 7.312 7.312 7.569 -0.257 RESID 255 (L): N 119.729 119.729 118.230 1.499 RESID 255 (L): HA 4.700 4.700 4.897 -0.197 RESID 255 (L): C 177.988 177.988 175.220 2.768 RESID 255 (L): CA 53.270 53.270 53.828 -0.558 RESID 255 (L): CB 44.412 44.412 44.645 -0.233 RESID 255 (L): H 7.573 7.573 7.683 -0.110 RESID 256 (R): HA 4.452 4.452 4.297 0.155 RESID 256 (R): C 178.852 178.852 175.223 3.629 RESID 256 (R): CA 55.286 55.286 56.839 -1.553 RESID 256 (R): CB 28.297 28.297 28.798 -0.501 RESID 257 (W): N 131.839 131.839 126.679 5.160 RESID 257 (W): HA 4.428 4.428 4.821 -0.393 RESID 257 (W): C 179.085 179.085 174.636 4.449 RESID 257 (W): CA 59.359 59.359 56.964 2.395 RESID 257 (W): CB 29.381 29.381 31.675 -2.294 RESID 257 (W): H 8.516 8.516 8.515 0.001 RESID 258 (Q): N 124.273 124.273 123.900 0.373 RESID 258 (Q): HA 5.153 5.153 4.206 0.947 RESID 258 (Q): C 180.123 180.123 173.715 6.408 RESID 258 (Q): CA 52.232 52.232 53.599 -1.367 RESID 258 (Q): CB 33.268 33.268 32.064 1.204 RESID 258 (Q): H 7.617 7.617 7.406 0.211 RESID 259 (C): N 121.865 121.865 118.071 3.794 RESID 259 (C): HA 3.856 3.856 3.932 -0.076 RESID 259 (C): C 177.759 177.759 176.514 1.245 RESID 259 (C): CA 57.285 57.285 57.393 -0.108 RESID 259 (C): CB 30.907 30.907 28.382 2.525 RESID 259 (C): H 8.867 8.867 8.097 0.770 RESID 260 (I): N 116.777 116.777 119.853 -3.076 RESID 260 (I): HA 3.658 3.658 3.670 -0.012 RESID 260 (I): C 177.086 177.086 175.763 1.323 RESID 260 (I): CA 63.631 63.631 64.494 -0.863 RESID 260 (I): CB 38.314 38.314 38.368 -0.054 RESID 260 (I): H 8.394 8.394 8.518 -0.124 RESID 261 (E): N 120.777 120.777 118.315 2.462 RESID 261 (E): HA 4.091 4.091 4.155 -0.064 RESID 261 (E): C 175.124 175.124 177.238 -2.114 RESID 261 (E): CA 58.624 58.624 58.160 0.464 RESID 261 (E): CB 29.914 29.914 29.747 0.167 RESID 261 (E): H 8.004 8.004 7.928 0.076 RESID 262 (C): N 121.331 121.331 117.307 4.024 RESID 262 (C): HA 3.894 3.894 4.448 -0.554 RESID 262 (C): C 178.151 178.151 175.851 2.300 RESID 262 (C): CA 61.122 61.122 59.057 2.065 RESID 262 (C): CB 31.166 31.166 28.205 2.961 RESID 262 (C): H 7.709 7.709 7.512 0.197 RESID 263 (K): N 118.419 118.419 123.685 -5.266 RESID 263 (K): HA 3.388 3.388 3.862 -0.474 RESID 263 (K): C 177.499 177.499 175.332 2.167 RESID 263 (K): CA 57.211 57.211 58.090 -0.879 RESID 263 (K): CB 31.819 31.819 32.633 -0.814 RESID 263 (K): H 7.389 7.389 8.164 -0.775 RESID 264 (T): N 117.564 117.564 113.648 3.916 RESID 264 (T): HA 4.389 4.389 4.449 -0.060 RESID 264 (T): C 180.560 180.560 172.991 7.569 RESID 264 (T): CA 58.624 58.624 59.251 -0.627 RESID 264 (T): CB 71.649 71.649 71.651 -0.002 RESID 264 (T): H 7.894 7.894 7.551 0.343 RESID 265 (C): N 125.216 125.216 119.072 6.144 RESID 265 (C): HA 3.909 3.909 4.620 -0.711 RESID 265 (C): C 175.325 175.325 176.179 -0.854 RESID 265 (C): CA 58.449 58.449 58.790 -0.341 RESID 265 (C): CB 30.989 30.989 27.770 3.219 RESID 265 (C): H 8.658 8.658 8.065 0.593 RESID 266 (S): N 125.110 125.110 120.106 5.004 RESID 266 (S): HA 4.088 4.088 4.373 -0.285 RESID 266 (S): C 179.926 179.926 175.509 4.417 RESID 266 (S): CA 62.317 62.317 60.261 2.056 RESID 266 (S): CB 64.532 64.532 63.696 0.836 RESID 266 (S): H 8.606 8.606 7.707 0.899 RESID 267 (S): N 117.213 117.213 116.963 0.250 RESID 267 (S): HA 4.789 4.789 4.391 0.398 RESID 267 (S): C 178.673 178.673 175.869 2.804 RESID 267 (S): CA 59.413 59.413 61.266 -1.853 RESID 267 (S): CB 64.262 64.262 63.491 0.771 RESID 267 (S): H 8.711 8.711 7.400 1.311 RESID 268 (C): N 119.141 119.141 115.544 3.597 RESID 268 (C): HA 4.379 4.379 4.728 -0.349 RESID 268 (C): CA 59.273 59.273 58.542 0.730 RESID 268 (C): CB 30.931 30.931 29.086 1.845 RESID 268 (C): H 8.218 8.218 8.059 0.159 RESID 269 (R): N 120.652 120.652 120.996 -0.344 RESID 269 (R): HA 4.103 4.103 4.175 -0.072 RESID 269 (R): C 178.452 178.452 174.636 3.816 RESID 269 (R): CA 56.760 56.760 56.846 -0.087 RESID 269 (R): CB 27.905 27.905 27.395 0.510 RESID 269 (R): H 7.933 7.933 8.259 -0.326 RESID 270 (D): N 120.976 120.976 118.528 2.448 RESID 270 (D): HA 4.778 4.778 4.865 -0.087 RESID 270 (D): C 176.416 176.416 174.633 1.783 RESID 270 (D): CA 54.013 54.013 53.325 0.688 RESID 270 (D): CB 42.466 42.466 43.836 -1.370 RESID 270 (D): H 8.327 8.327 8.347 -0.020 RESID 271 (Q): N 123.917 123.917 119.147 4.770 RESID 271 (Q): HA 4.241 4.241 4.642 -0.401 RESID 271 (Q): C 176.734 176.734 175.992 0.742 RESID 271 (Q): CA 56.684 56.684 54.264 2.420 RESID 271 (Q): CB 29.126 29.126 31.938 -2.812 RESID 271 (Q): H 8.799 8.799 8.491 0.308 RESID 272 (G): N 108.773 108.773 107.871 0.902 RESID 272 (G): C 179.239 179.239 174.534 4.705 RESID 272 (G): CA 45.611 45.611 44.486 1.125 RESID 272 (G): H 8.668 8.668 8.443 0.225 RESID 273 (K): N 120.537 120.537 122.676 -2.139 RESID 273 (K): HA 4.752 4.752 4.103 0.649 RESID 273 (K): C 177.129 177.129 178.765 -1.636 RESID 273 (K): CA 55.910 55.910 59.022 -3.112 RESID 273 (K): CB 32.762 32.762 32.407 0.355 RESID 273 (K): H 7.737 7.737 8.529 -0.792 RESID 274 (N): HA 4.554 4.554 4.508 0.046 RESID 274 (N): C 178.244 178.244 177.245 0.999 RESID 274 (N): CA 53.598 53.598 55.762 -2.164 RESID 274 (N): CB 38.361 38.361 37.751 0.610 RESID 275 (A): N 125.026 125.026 120.273 4.753 RESID 275 (A): HA 4.346 4.346 4.270 0.076 RESID 275 (A): C 175.867 175.867 179.082 -3.215 RESID 275 (A): CA 52.631 52.631 54.368 -1.738 RESID 275 (A): CB 18.932 18.932 18.640 0.292 RESID 275 (A): H 8.436 8.436 8.393 0.043 RESID 276 (D): N 119.041 119.041 116.583 2.458 RESID 276 (D): HA 4.486 4.486 4.573 -0.087 RESID 276 (D): C 177.148 177.148 176.550 0.598 RESID 276 (D): CA 55.237 55.237 55.912 -0.675 RESID 276 (D): CB 40.461 40.461 40.640 -0.179 RESID 276 (D): H 8.329 8.329 8.039 0.290 RESID 277 (N): N 116.150 116.150 117.056 -0.906 RESID 277 (N): HA 4.708 4.708 4.728 -0.020 RESID 277 (N): C 179.306 179.306 174.732 4.574 RESID 277 (N): CA 52.664 52.664 52.759 -0.095 RESID 277 (N): CB 38.477 38.477 39.861 -1.383 RESID 277 (N): H 8.300 8.300 7.818 0.482 RESID 278 (M): N 119.303 119.303 117.272 2.031 RESID 278 (M): HA 4.386 4.386 4.342 0.044 RESID 278 (M): C 179.724 179.724 175.493 4.231 RESID 278 (M): CA 55.470 55.470 55.933 -0.463 RESID 278 (M): CB 34.682 34.682 32.951 1.731 RESID 278 (M): H 7.618 7.618 7.191 0.427 RESID 279 (L): N 125.212 125.212 123.418 1.794 RESID 279 (L): HA 4.102 4.102 3.883 0.219 RESID 279 (L): C 178.970 178.970 176.324 2.646 RESID 279 (L): CA 53.491 53.491 54.083 -0.592 RESID 279 (L): CB 43.629 43.629 41.886 1.743 RESID 279 (L): H 8.360 8.360 8.186 0.174 RESID 280 (F): N 117.908 117.908 120.912 -3.004 RESID 280 (F): HA 5.669 5.669 4.729 0.940 RESID 280 (F): C 177.956 177.956 176.063 1.893 RESID 280 (F): CA 55.228 55.228 55.417 -0.189 RESID 280 (F): CB 40.577 40.577 39.231 1.346 RESID 280 (F): H 8.196 8.196 7.732 0.464 RESID 281 (C): N 125.155 125.155 125.830 -0.675 RESID 281 (C): HA 4.776 4.776 4.867 -0.091 RESID 281 (C): C 174.789 174.789 175.666 -0.877 RESID 281 (C): CA 59.909 59.909 59.220 0.689 RESID 281 (C): CB 31.958 31.958 28.895 3.063 RESID 281 (C): H 9.346 9.346 8.691 0.655 RESID 282 (D): N 131.735 131.735 126.965 4.770 RESID 282 (D): HA 4.620 4.620 4.635 -0.015 RESID 282 (D): C 178.276 178.276 176.393 1.883 RESID 282 (D): CA 57.913 57.913 56.139 1.774 RESID 282 (D): CB 42.929 42.929 41.386 1.543 RESID 282 (D): H 9.475 9.475 8.786 0.689 RESID 283 (S): N 116.429 116.429 111.973 4.456 RESID 283 (S): HA 4.612 4.612 4.605 0.007 RESID 283 (S): C 178.316 178.316 175.262 3.054 RESID 283 (S): CA 59.403 59.403 60.064 -0.661 RESID 283 (S): CB 63.466 63.466 64.912 -1.446 RESID 283 (S): H 9.715 9.715 7.751 1.964 RESID 284 (C): N 118.698 118.698 113.327 5.371 RESID 284 (C): HA 4.647 4.647 4.860 -0.213 RESID 284 (C): C 179.797 179.797 174.182 5.615 RESID 284 (C): CA 58.682 58.682 57.041 1.641 RESID 284 (C): CB 33.336 33.336 30.115 3.221 RESID 284 (C): H 8.070 8.070 7.529 0.541 RESID 285 (D): N 120.561 120.561 120.153 0.408 RESID 285 (D): HA 4.755 4.755 4.512 0.243 RESID 285 (D): C 178.127 178.127 175.034 3.093 RESID 285 (D): CA 57.283 57.283 55.926 1.357 RESID 285 (D): CB 45.137 45.137 39.966 5.171 RESID 285 (D): H 8.112 8.112 8.293 -0.181 RESID 286 (R): N 119.824 119.824 119.654 0.170 RESID 286 (R): HA 4.041 4.041 4.506 -0.465 RESID 286 (R): C 177.351 177.351 176.426 0.925 RESID 286 (R): CA 58.666 58.666 55.970 2.696 RESID 286 (R): CB 31.591 31.591 31.368 0.223 RESID 286 (R): H 8.916 8.916 7.536 1.380 RESID 287 (G): N 106.136 106.136 110.627 -4.491 RESID 287 (G): C 181.046 181.046 172.909 8.137 RESID 287 (G): CA 44.108 44.108 44.733 -0.624 RESID 287 (G): H 9.056 9.056 8.564 0.492 RESID 288 (F): N 119.000 119.000 122.970 -3.970 RESID 288 (F): HA 5.474 5.474 4.728 0.746 RESID 288 (F): C 177.169 177.169 174.858 2.311 RESID 288 (F): CA 56.048 56.048 56.775 -0.727 RESID 288 (F): CB 44.719 44.719 43.105 1.614 RESID 288 (F): H 8.705 8.705 8.803 -0.098 RESID 289 (H): N 122.062 122.062 123.655 -1.593 RESID 289 (H): HA 4.661 4.661 4.417 0.244 RESID 289 (H): C 175.027 175.027 176.945 -1.918 RESID 289 (H): CA 58.441 58.441 58.083 0.358 RESID 289 (H): CB 30.009 30.009 30.409 -0.400 RESID 289 (H): H 8.755 8.755 8.383 0.372 RESID 290 (M): N 124.713 124.713 121.237 3.476 RESID 290 (M): HA 3.849 3.849 3.973 -0.124 RESID 290 (M): C 174.913 174.913 178.281 -3.368 RESID 290 (M): CA 61.039 61.039 59.855 1.184 RESID 290 (M): CB 32.635 32.635 32.121 0.514 RESID 290 (M): H 8.946 8.946 8.979 -0.033 RESID 291 (E): N 115.775 115.775 117.448 -1.673 RESID 291 (E): HA 4.237 4.237 4.244 -0.007 RESID 291 (E): C 176.818 176.818 177.751 -0.933 RESID 291 (E): CA 58.340 58.340 58.844 -0.504 RESID 291 (E): CB 28.537 28.537 29.426 -0.889 RESID 291 (E): H 9.868 9.868 8.779 1.089 RESID 292 (C): N 118.568 118.568 116.480 2.088 RESID 292 (C): HA 4.378 4.378 4.502 -0.124 RESID 292 (C): C 177.626 177.626 176.113 1.513 RESID 292 (C): CA 60.264 60.264 59.595 0.669 RESID 292 (C): CB 30.836 30.836 26.511 4.325 RESID 292 (C): H 7.795 7.795 8.269 -0.474 RESID 293 (C): N 119.120 119.120 120.709 -1.589 RESID 293 (C): HA 4.213 4.213 4.453 -0.240 RESID 293 (C): C 181.398 181.398 172.798 8.600 RESID 293 (C): CA 61.151 61.151 61.099 0.052 RESID 293 (C): CB 29.148 29.148 29.335 -0.187 RESID 293 (C): H 6.903 6.903 7.877 -0.974 RESID 294 (D): N 119.087 119.087 128.054 -8.967 RESID 294 (D): HA 4.904 4.904 5.087 -0.183 RESID 294 (D): CA 50.151 50.151 52.390 -2.239 RESID 294 (D): CB 43.224 43.224 43.870 -0.645 RESID 294 (D): H 7.886 7.886 8.476 -0.590 RESID 295 (P): HA 5.148 5.148 4.554 0.594 RESID 295 (P): CA 62.306 62.306 61.842 0.465 RESID 295 (P): CB 32.939 32.939 31.427 1.512 RESID 296 (P): HA 4.203 4.203 4.413 -0.210 RESID 296 (P): C 176.442 176.442 176.420 0.022 RESID 296 (P): CA 63.385 63.385 62.922 0.463 RESID 296 (P): CB 32.020 32.020 32.447 -0.427 RESID 297 (L): N 122.426 122.426 122.910 -0.484 RESID 297 (L): HA 4.633 4.633 4.617 0.016 RESID 297 (L): C 176.489 176.489 177.433 -0.944 RESID 297 (L): CA 53.747 53.747 54.516 -0.769 RESID 297 (L): CB 44.388 44.388 42.937 1.451 RESID 297 (L): H 7.748 7.748 8.454 -0.706 RESID 298 (T): HA 4.311 4.311 4.428 -0.117 RESID 298 (T): C 179.279 179.279 175.139 4.140 RESID 298 (T): CA 61.422 61.422 62.231 -0.809 RESID 298 (T): CB 69.485 69.485 69.618 -0.133 RESID 299 (R): N 119.963 119.963 120.903 -0.940 RESID 299 (R): HA 4.409 4.409 4.574 -0.165 RESID 299 (R): C 178.617 178.617 174.699 3.918 RESID 299 (R): CA 54.247 54.247 54.602 -0.354 RESID 299 (R): CB 32.795 32.795 31.795 1.000 RESID 299 (R): H 7.386 7.386 7.667 -0.281 RESID 300 (M): N 123.915 123.915 118.876 5.039 RESID 300 (M): HA 4.425 4.425 4.672 -0.247 RESID 300 (M): C 178.876 178.876 174.180 4.696 RESID 300 (M): CA 53.493 53.493 54.506 -1.013 RESID 300 (M): CB 31.377 31.377 31.476 -0.099 RESID 300 (M): H 8.747 8.747 8.516 0.231 RESID 301 (P): HA 4.413 4.413 4.442 -0.029 RESID 301 (P): C 177.053 177.053 176.249 0.804 RESID 301 (P): CA 62.852 62.852 62.910 -0.058 RESID 301 (P): CB 32.085 32.085 32.222 -0.137 RESID 302 (K): N 121.496 121.496 122.221 -0.725 RESID 302 (K): HA 4.403 4.403 4.463 -0.060 RESID 302 (K): C 176.428 176.428 176.774 -0.346 RESID 302 (K): CA 55.624 55.624 55.842 -0.218 RESID 302 (K): CB 32.934 32.934 32.133 0.801 RESID 302 (K): H 8.439 8.439 8.507 -0.068 RESID 303 (G): N 110.749 110.749 112.734 -1.985 RESID 303 (G): C 180.490 180.490 173.629 6.861 RESID 303 (G): CA 44.422 44.422 44.652 -0.230 RESID 303 (G): H 8.246 8.246 8.359 -0.113 RESID 304 (M): N 120.938 120.938 121.256 -0.318 RESID 304 (M): HA 4.424 4.424 4.728 -0.304 RESID 304 (M): C 177.863 177.863 175.718 2.145 RESID 304 (M): CA 56.367 56.367 55.327 1.040 RESID 304 (M): CB 33.525 33.525 33.777 -0.252 RESID 304 (M): H 8.264 8.264 8.282 -0.018 RESID 305 (W): N 128.836 128.836 126.006 2.830 RESID 305 (W): HA 4.562 4.562 4.890 -0.328 RESID 305 (W): C 180.941 180.941 173.940 7.001 RESID 305 (W): CA 59.611 59.611 56.405 3.206 RESID 305 (W): CB 30.463 30.463 31.390 -0.927 RESID 305 (W): H 9.555 9.555 8.557 0.998 RESID 306 (I): N 126.194 126.194 125.816 0.378 RESID 306 (I): HA 4.768 4.768 4.018 0.750 RESID 306 (I): C 178.370 178.370 174.555 3.815 RESID 306 (I): CA 57.668 57.668 57.381 0.287 RESID 306 (I): CB 39.435 39.435 40.026 -0.591 RESID 306 (I): H 6.871 6.871 7.520 -0.649 RESID 307 (C): N 132.227 132.227 123.795 8.432 RESID 307 (C): HA 3.361 3.361 3.824 -0.463 RESID 307 (C): C 178.670 178.670 175.968 2.702 RESID 307 (C): CA 57.976 57.976 56.419 1.557 RESID 307 (C): CB 34.859 34.859 29.267 5.592 RESID 307 (C): H 9.208 9.208 7.807 1.401 RESID 308 (Q): N 113.729 113.729 120.773 -7.044 RESID 308 (Q): HA 3.946 3.946 4.022 -0.076 RESID 308 (Q): C 177.272 177.272 177.193 0.079 RESID 308 (Q): CA 56.675 56.675 58.487 -1.812 RESID 308 (Q): CB 27.957 27.957 28.367 -0.410 RESID 308 (Q): H 7.881 7.881 8.385 -0.504 RESID 309 (I): N 124.882 124.882 117.969 6.913 RESID 309 (I): HA 3.832 3.832 3.890 -0.058 RESID 309 (I): C 175.190 175.190 176.868 -1.678 RESID 309 (I): CA 64.170 64.170 63.307 0.863 RESID 309 (I): CB 37.521 37.521 37.755 -0.235 RESID 309 (I): H 8.785 8.785 7.299 1.486 RESID 310 (C): N 124.112 124.112 116.807 7.305 RESID 310 (C): HA 3.759 3.759 4.415 -0.656 RESID 310 (C): CA 63.763 63.763 59.213 4.550 RESID 310 (C): CB 29.277 29.277 28.310 0.967 RESID 310 (C): H 8.145 8.145 7.356 0.789 RESID 311 (R): N 119.148 119.148 119.567 -0.419 RESID 311 (R): HA 4.368 4.368 4.694 -0.326 RESID 311 (R): CA 53.726 53.726 53.256 0.470 RESID 311 (R): CB 30.758 30.758 31.526 -0.768 RESID 311 (R): H 7.926 7.926 8.089 -0.163 RESID 312 (P): HA 4.479 4.479 4.473 0.006 RESID 312 (P): C 177.008 177.008 177.124 -0.116 RESID 312 (P): CA 63.475 63.475 63.083 0.392 RESID 312 (P): CB 31.987 31.987 31.892 0.095 N HA C CA CB H RESID 208 (I): 0.564 0.011 4.763 -0.624 1.225 -0.212 RESID 209 (C): 2.246 -0.755 0.068 -1.083 2.902 0.156 RESID 210 (S): 1.163 -0.247 4.708 0.638 0.242 0.166 RESID 211 (F): 2.860 -0.220 -0.102 0.512 -0.217 1.262 RESID 212 (C): 2.127 0.082 1.958 1.467 3.730 0.449 RESID 213 (L): -0.098 0.112 1.290 1.724 -1.797 0.049 RESID 214 (G): 5.102 ----- 6.037 -0.239 ----- 1.556 RESID 215 (T): -6.086 0.368 -0.675 -0.107 2.267 -0.305 RESID 216 (K): 0.893 0.648 -1.431 -2.321 -0.551 0.333 RESID 217 (E): 1.945 -0.190 0.952 1.390 0.712 -0.387 RESID 218 (Q): -2.111 -0.573 6.844 0.042 1.318 -0.461 RESID 219 (N): 2.772 -0.229 -1.359 -0.505 -3.541 0.208 RESID 220 (R): -1.168 0.002 -0.447 0.370 -0.290 -0.682 RESID 221 (E): -0.153 -0.051 3.391 -0.118 1.296 -0.331 RESID 222 (K): -2.167 -0.475 3.527 -0.765 -1.742 0.099 RESID 223 (K): -0.409 0.191 5.782 -0.002 -0.679 -0.159 RESID 224 (P): ----- -0.638 ----- 0.679 -0.339 ----- RESID 225 (E): 0.725 -0.327 5.830 0.814 -1.279 -0.978 RESID 226 (E): 0.883 -0.217 3.219 -0.238 -0.155 -0.246 RESID 227 (L): -4.047 -0.124 -1.080 0.277 0.083 -0.129 RESID 228 (I): -1.493 0.188 2.790 -0.867 1.885 -0.105 RESID 229 (S): -4.577 0.769 6.815 -1.845 1.485 -0.001 RESID 230 (C): 3.404 -0.358 0.002 1.175 2.682 0.725 RESID 231 (A): 3.404 -0.237 -0.681 1.301 1.110 0.111 RESID 232 (D): 0.581 0.016 -0.311 0.976 0.621 1.093 RESID 233 (C): 2.440 -0.077 0.556 1.657 2.331 0.687 RESID 234 (G): 2.174 ----- 5.779 1.272 ----- -0.322 RESID 235 (N): -0.031 0.093 2.129 0.602 0.897 1.240 RESID 236 (S): 0.037 0.581 6.340 0.956 0.140 0.464 RESID 237 (G): 0.345 ----- 8.011 -0.541 ----- 1.210 RESID 238 (H): 1.839 0.329 4.130 0.311 1.417 0.957 RESID 239 (P): ----- -0.098 ----- 0.777 -0.489 ----- RESID 240 (S): -1.575 -0.095 -1.810 -0.384 ----- 1.471 RESID 241 (C): 6.101 -0.281 0.579 1.729 2.794 -1.180 RESID 242 (L): 3.205 -0.519 2.850 0.891 -0.609 -0.006 RESID 243 (K): -2.892 -0.269 1.453 -0.019 -0.927 -0.047 RESID 244 (F): -0.967 0.248 0.390 -2.187 -1.631 -0.574 RESID 245 (S): 3.492 -0.061 5.589 0.582 -1.641 0.124 RESID 246 (P): ----- 0.090 -2.774 0.301 -0.062 ----- RESID 247 (E): -0.095 -0.143 -4.083 0.860 -0.155 -0.072 RESID 248 (L): 1.502 -0.336 -3.414 0.334 0.124 0.011 RESID 249 (T): -1.203 0.285 1.805 -0.010 -0.427 -0.679 RESID 250 (V): -3.377 -0.244 -2.840 0.459 0.697 -0.302 RESID 251 (R): -0.972 -0.127 -5.221 0.485 -0.382 -0.220 RESID 252 (V): -4.093 -0.024 -2.861 -0.706 -0.661 0.161 RESID 253 (K): -2.081 0.034 -0.677 -0.101 0.058 -0.699 RESID 254 (A): 0.140 -0.001 0.185 -0.102 0.011 -0.257 RESID 255 (L): 1.499 -0.197 2.768 -0.558 -0.233 -0.110 RESID 256 (R): ----- 0.155 3.629 -1.553 -0.501 ----- RESID 257 (W): 5.160 -0.393 4.449 2.395 -2.294 0.001 RESID 258 (Q): 0.373 0.947 6.408 -1.367 1.204 0.211 RESID 259 (C): 3.794 -0.076 1.245 -0.108 2.525 0.770 RESID 260 (I): -3.076 -0.012 1.323 -0.863 -0.054 -0.124 RESID 261 (E): 2.462 -0.064 -2.114 0.464 0.167 0.076 RESID 262 (C): 4.024 -0.554 2.300 2.065 2.961 0.197 RESID 263 (K): -5.266 -0.474 2.167 -0.879 -0.814 -0.775 RESID 264 (T): 3.916 -0.060 7.569 -0.627 -0.002 0.343 RESID 265 (C): 6.144 -0.711 -0.854 -0.341 3.219 0.593 RESID 266 (S): 5.004 -0.285 4.417 2.056 0.836 0.899 RESID 267 (S): 0.250 0.398 2.804 -1.853 0.771 1.311 RESID 268 (C): 3.597 -0.349 ----- 0.730 1.845 0.159 RESID 269 (R): -0.344 -0.072 3.816 -0.087 0.510 -0.326 RESID 270 (D): 2.448 -0.087 1.783 0.688 -1.370 -0.020 RESID 271 (Q): 4.770 -0.401 0.742 2.420 -2.812 0.308 RESID 272 (G): 0.902 ----- 4.705 1.125 ----- 0.225 RESID 273 (K): -2.139 0.649 -1.636 -3.112 0.355 -0.792 RESID 274 (N): ----- 0.046 0.999 -2.164 0.610 ----- RESID 275 (A): 4.753 0.076 -3.215 -1.738 0.292 0.043 RESID 276 (D): 2.458 -0.087 0.598 -0.675 -0.179 0.290 RESID 277 (N): -0.906 -0.020 4.574 -0.095 -1.383 0.482 RESID 278 (M): 2.031 0.044 4.231 -0.463 1.731 0.427 RESID 279 (L): 1.794 0.219 2.646 -0.592 1.743 0.174 RESID 280 (F): -3.004 0.940 1.893 -0.189 1.346 0.464 RESID 281 (C): -0.675 -0.091 -0.877 0.689 3.063 0.655 RESID 282 (D): 4.770 -0.015 1.883 1.774 1.543 0.689 RESID 283 (S): 4.456 0.007 3.054 -0.661 -1.446 1.964 RESID 284 (C): 5.371 -0.213 5.615 1.641 3.221 0.541 RESID 285 (D): 0.408 0.243 3.093 1.357 5.171 -0.181 RESID 286 (R): 0.170 -0.465 0.925 2.696 0.223 1.380 RESID 287 (G): -4.491 ----- 8.137 -0.624 ----- 0.492 RESID 288 (F): -3.970 0.746 2.311 -0.727 1.614 -0.098 RESID 289 (H): -1.593 0.244 -1.918 0.358 -0.400 0.372 RESID 290 (M): 3.476 -0.124 -3.368 1.184 0.514 -0.033 RESID 291 (E): -1.673 -0.007 -0.933 -0.504 -0.889 1.089 RESID 292 (C): 2.088 -0.124 1.513 0.669 4.325 -0.474 RESID 293 (C): -1.589 -0.240 8.600 0.052 -0.187 -0.974 RESID 294 (D): -8.967 -0.183 ----- -2.239 -0.645 -0.590 RESID 295 (P): ----- 0.594 ----- 0.465 1.512 ----- RESID 296 (P): ----- -0.210 0.022 0.463 -0.427 ----- RESID 297 (L): -0.484 0.016 -0.944 -0.769 1.451 -0.706 RESID 298 (T): ----- -0.117 4.140 -0.809 -0.133 ----- RESID 299 (R): -0.940 -0.165 3.918 -0.354 1.000 -0.281 RESID 300 (M): 5.039 -0.247 4.696 -1.013 -0.099 0.231 RESID 301 (P): ----- -0.029 0.804 -0.058 -0.137 ----- RESID 302 (K): -0.725 -0.060 -0.346 -0.218 0.801 -0.068 RESID 303 (G): -1.985 ----- 6.861 -0.230 ----- -0.113 RESID 304 (M): -0.318 -0.304 2.145 1.040 -0.252 -0.018 RESID 305 (W): 2.830 -0.328 7.001 3.206 -0.927 0.998 RESID 306 (I): 0.378 0.750 3.815 0.287 -0.591 -0.649 RESID 307 (C): 8.432 -0.463 2.702 1.557 5.592 1.401 RESID 308 (Q): -7.044 -0.076 0.079 -1.812 -0.410 -0.504 RESID 309 (I): 6.913 -0.058 -1.678 0.863 -0.235 1.486 RESID 310 (C): 7.305 -0.656 ----- 4.550 0.967 0.789 RESID 311 (R): -0.419 -0.326 ----- 0.470 -0.768 -0.163 RESID 312 (P): ----- 0.006 -0.116 0.392 0.095 ----- DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 95 Average Difference: -0.713 +/- 3.249 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 112 Average Difference: 0.049 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 3.600 ppm Count: 99 Average Difference: -1.912 +/- 3.066 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 106 Average Difference: -0.182 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.643 ppm Count: 99 Average Difference: -0.480 +/- 1.579 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 95 Average Difference: -0.171 +/- 0.640 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.521 -0.111 RESID 207 (P): C 178.375 178.375 176.040 2.335 RESID 207 (P): CA 63.767 63.767 62.760 1.008 RESID 207 (P): CB 30.886 30.886 29.652 1.234 RESID 208 (I): N 117.219 117.219 115.328 1.891 RESID 208 (I): HA 4.536 4.536 4.626 -0.090 RESID 208 (I): C 179.146 179.146 174.019 5.127 RESID 208 (I): CA 58.339 58.339 59.051 -0.712 RESID 208 (I): CB 42.331 42.331 41.107 1.224 RESID 208 (I): H 7.432 7.432 7.875 -0.443 RESID 209 (C): N 125.214 125.214 120.142 5.072 RESID 209 (C): HA 3.977 3.977 5.298 -1.321 RESID 209 (C): C 176.563 176.563 176.311 0.252 RESID 209 (C): CA 57.732 57.732 56.864 0.868 RESID 209 (C): CB 30.994 30.994 28.622 2.372 RESID 209 (C): H 8.649 8.649 8.594 0.055 RESID 210 (S): N 125.162 125.162 124.704 0.458 RESID 210 (S): HA 4.033 4.033 4.293 -0.260 RESID 210 (S): C 179.627 179.627 174.859 4.768 RESID 210 (S): CA 61.188 61.188 60.466 0.722 RESID 210 (S): CB 63.246 63.246 62.893 0.353 RESID 210 (S): H 9.038 9.038 8.440 0.598 RESID 211 (F): N 120.857 120.857 119.389 1.468 RESID 211 (F): HA 4.402 4.402 4.680 -0.278 RESID 211 (F): C 176.944 176.944 176.183 0.761 RESID 211 (F): CA 60.438 60.438 59.626 0.812 RESID 211 (F): CB 40.057 40.057 40.053 0.004 RESID 211 (F): H 8.909 8.909 7.695 1.214 RESID 212 (C): N 116.889 116.889 114.952 1.937 RESID 212 (C): HA 4.950 4.950 4.915 0.035 RESID 212 (C): C 177.348 177.348 175.545 1.803 RESID 212 (C): CA 58.542 58.542 57.197 1.345 RESID 212 (C): CB 32.484 32.484 28.808 3.675 RESID 212 (C): H 8.193 8.193 7.747 0.446 RESID 213 (L): N 119.860 119.860 119.849 0.011 RESID 213 (L): HA 4.291 4.291 4.193 0.098 RESID 213 (L): C 177.769 177.769 176.552 1.217 RESID 213 (L): CA 57.071 57.071 55.663 1.408 RESID 213 (L): CB 38.065 38.065 39.948 -1.883 RESID 213 (L): H 8.078 8.078 7.965 0.113 RESID 214 (G): N 110.164 110.164 106.054 4.110 RESID 214 (G): C 179.682 179.682 173.930 5.752 RESID 214 (G): CA 43.393 43.393 43.942 -0.549 RESID 214 (G): H 9.083 9.083 7.531 1.552 RESID 215 (T): N 107.402 107.402 112.181 -4.779 RESID 215 (T): HA 4.911 4.911 4.594 0.317 RESID 215 (T): C 175.798 175.798 176.724 -0.926 RESID 215 (T): CA 60.287 60.287 60.556 -0.269 RESID 215 (T): CB 72.952 72.952 70.984 1.968 RESID 215 (T): H 7.886 7.886 7.942 -0.056 RESID 216 (K): N 120.544 120.544 119.314 1.230 RESID 216 (K): HA 4.940 4.940 4.361 0.579 RESID 216 (K): C 176.739 176.739 177.875 -1.136 RESID 216 (K): CA 57.260 57.260 59.525 -2.265 RESID 216 (K): CB 31.418 31.418 31.789 -0.371 RESID 216 (K): H 9.323 9.323 8.654 0.669 RESID 217 (E): N 117.960 117.960 115.823 2.137 RESID 217 (E): HA 4.178 4.178 4.324 -0.146 RESID 217 (E): C 177.263 177.263 176.927 0.336 RESID 217 (E): CA 57.289 57.289 56.118 1.171 RESID 217 (E): CB 30.212 30.212 29.405 0.807 RESID 217 (E): H 8.030 8.030 7.859 0.171 RESID 218 (Q): N 117.536 117.536 119.820 -2.284 RESID 218 (Q): HA 3.930 3.930 4.520 -0.590 RESID 218 (Q): C 180.738 180.738 173.879 6.859 RESID 218 (Q): CA 55.303 55.303 55.555 -0.252 RESID 218 (Q): CB 32.489 32.489 31.414 1.075 RESID 218 (Q): H 7.298 7.298 7.886 -0.588 RESID 219 (N): N 124.282 124.282 120.707 3.575 RESID 219 (N): HA 4.116 4.116 4.509 -0.393 RESID 219 (N): C 175.692 175.692 176.573 -0.881 RESID 219 (N): CA 51.233 51.233 51.040 0.193 RESID 219 (N): CB 36.346 36.346 39.455 -3.109 RESID 219 (N): H 8.693 8.693 8.049 0.644 RESID 220 (R): N 119.114 119.114 117.914 1.200 RESID 220 (R): HA 3.984 3.984 3.989 -0.005 RESID 220 (R): C 175.619 175.619 176.410 -0.791 RESID 220 (R): CA 59.703 59.703 59.193 0.510 RESID 220 (R): CB 29.998 29.998 30.470 -0.471 RESID 220 (R): H 8.074 8.074 8.800 -0.726 RESID 221 (E): N 116.768 116.768 116.401 0.367 RESID 221 (E): HA 4.330 4.330 4.477 -0.147 RESID 221 (E): C 178.806 178.806 175.692 3.114 RESID 221 (E): CA 55.302 55.302 55.359 -0.057 RESID 221 (E): CB 29.462 29.462 29.369 0.093 RESID 221 (E): H 7.479 7.479 8.033 -0.554 RESID 222 (K): N 113.528 113.528 116.177 -2.649 RESID 222 (K): HA 3.504 3.504 3.816 -0.312 RESID 222 (K): C 178.780 178.780 175.418 3.362 RESID 222 (K): CA 56.933 56.933 57.753 -0.820 RESID 222 (K): CB 28.448 28.448 29.885 -1.437 RESID 222 (K): H 8.141 8.141 8.266 -0.125 RESID 223 (K): N 118.859 118.859 120.330 -1.471 RESID 223 (K): HA 4.772 4.772 4.722 0.050 RESID 223 (K): C 180.241 180.241 174.544 5.697 RESID 223 (K): CA 53.025 53.025 52.828 0.197 RESID 223 (K): CB 33.783 33.783 35.488 -1.705 RESID 223 (K): H 7.704 7.704 8.743 -1.039 RESID 224 (P): HA 4.170 4.170 4.695 -0.525 RESID 224 (P): CA 63.143 63.143 63.057 0.086 RESID 224 (P): CB 31.879 31.879 31.942 -0.063 RESID 225 (E): N 124.417 124.417 124.493 -0.076 RESID 225 (E): HA 4.099 4.099 4.494 -0.395 RESID 225 (E): C 180.423 180.423 174.573 5.850 RESID 225 (E): CA 56.664 56.664 55.351 1.313 RESID 225 (E): CB 31.525 31.525 32.451 -0.926 RESID 225 (E): H 8.153 8.153 9.051 -0.898 RESID 226 (E): N 124.253 124.253 122.464 1.789 RESID 226 (E): HA 4.095 4.095 4.246 -0.151 RESID 226 (E): C 178.924 178.924 175.897 3.027 RESID 226 (E): CA 56.785 56.785 57.343 -0.558 RESID 226 (E): CB 30.105 30.105 30.329 -0.224 RESID 226 (E): H 8.331 8.331 8.532 -0.201 RESID 227 (L): N 116.619 116.619 121.364 -4.745 RESID 227 (L): HA 4.407 4.407 4.415 -0.008 RESID 227 (L): C 175.875 175.875 176.544 -0.669 RESID 227 (L): CA 53.774 53.774 53.477 0.297 RESID 227 (L): CB 43.487 43.487 44.321 -0.834 RESID 227 (L): H 8.134 8.134 8.327 -0.193 RESID 228 (I): N 121.137 121.137 124.199 -3.062 RESID 228 (I): HA 4.328 4.328 4.178 0.150 RESID 228 (I): C 178.208 178.208 174.947 3.261 RESID 228 (I): CA 59.563 59.563 60.380 -0.817 RESID 228 (I): CB 38.786 38.786 37.004 1.782 RESID 228 (I): H 8.532 8.532 8.075 0.457 RESID 229 (S): N 118.669 118.669 123.708 -5.039 RESID 229 (S): HA 5.441 5.441 4.774 0.667 RESID 229 (S): C 180.829 180.829 174.146 6.683 RESID 229 (S): CA 57.125 57.125 58.308 -1.183 RESID 229 (S): CB 65.532 65.532 64.134 1.398 RESID 229 (S): H 8.551 8.551 8.553 -0.002 RESID 230 (C): N 127.734 127.734 125.076 2.658 RESID 230 (C): HA 4.395 4.395 4.634 -0.239 RESID 230 (C): C 175.619 175.619 176.727 -1.108 RESID 230 (C): CA 59.416 59.416 58.867 0.549 RESID 230 (C): CB 30.642 30.642 28.430 2.212 RESID 230 (C): H 9.173 9.173 8.417 0.756 RESID 231 (A): N 134.201 134.201 131.802 2.399 RESID 231 (A): HA 4.107 4.107 4.250 -0.143 RESID 231 (A): C 176.556 176.556 177.254 -0.698 RESID 231 (A): CA 54.665 54.665 54.082 0.583 RESID 231 (A): CB 19.545 19.545 18.750 0.795 RESID 231 (A): H 9.264 9.264 9.127 0.137 RESID 232 (D): N 118.648 118.648 117.296 1.352 RESID 232 (D): HA 4.833 4.833 4.745 0.088 RESID 232 (D): C 176.623 176.623 176.398 0.225 RESID 232 (D): CA 56.777 56.777 54.875 1.902 RESID 232 (D): CB 43.468 43.468 42.475 0.993 RESID 232 (D): H 8.878 8.878 8.031 0.847 RESID 233 (C): N 119.116 119.116 117.832 1.284 RESID 233 (C): HA 4.907 4.907 4.830 0.077 RESID 233 (C): C 176.778 176.778 176.218 0.560 RESID 233 (C): CA 59.007 59.007 59.531 -0.524 RESID 233 (C): CB 32.707 32.707 29.755 2.952 RESID 233 (C): H 8.462 8.462 7.695 0.767 RESID 234 (G): N 111.890 111.890 108.714 3.176 RESID 234 (G): C 180.408 180.408 173.210 7.198 RESID 234 (G): CA 46.126 46.126 45.598 0.528 RESID 234 (G): H 7.611 7.611 8.324 -0.713 RESID 235 (N): N 122.613 122.613 119.051 3.562 RESID 235 (N): HA 4.658 4.658 4.614 0.044 RESID 235 (N): C 177.177 177.177 174.500 2.677 RESID 235 (N): CA 54.845 54.845 53.525 1.320 RESID 235 (N): CB 39.021 39.021 38.672 0.349 RESID 235 (N): H 9.045 9.045 8.128 0.917 RESID 236 (S): N 118.377 118.377 119.551 -1.174 RESID 236 (S): HA 6.012 6.012 4.868 1.144 RESID 236 (S): C 180.053 180.053 173.965 6.088 RESID 236 (S): CA 57.368 57.368 58.291 -0.923 RESID 236 (S): CB 66.815 66.815 65.252 1.563 RESID 236 (S): H 8.878 8.878 8.144 0.734 RESID 237 (G): N 106.459 106.459 108.607 -2.148 RESID 237 (G): C 180.702 180.702 172.624 8.078 RESID 237 (G): CA 44.835 44.835 44.923 -0.089 RESID 237 (G): H 8.899 8.899 7.581 1.318 RESID 238 (H): N 124.158 124.158 123.735 0.423 RESID 238 (H): HA 4.979 4.979 4.769 0.210 RESID 238 (H): C 178.842 178.842 174.829 4.013 RESID 238 (H): CA 56.387 56.387 55.627 0.761 RESID 238 (H): CB 30.567 30.567 29.409 1.158 RESID 238 (H): H 8.758 8.758 7.738 1.020 RESID 239 (P): HA 3.645 3.645 3.966 -0.321 RESID 239 (P): CA 66.598 66.598 65.993 0.605 RESID 239 (P): CB 31.311 31.311 31.718 -0.406 RESID 240 (S): N 112.141 112.141 112.912 -0.771 RESID 240 (S): HA 4.080 4.080 4.186 -0.106 RESID 240 (S): C 174.410 174.410 176.245 -1.835 RESID 240 (S): CA 61.053 61.053 61.501 -0.448 RESID 240 (S): H 9.455 9.455 8.344 1.111 RESID 241 (C): N 125.662 125.662 120.153 5.509 RESID 241 (C): HA 3.916 3.916 4.162 -0.246 RESID 241 (C): C 177.170 177.170 175.644 1.526 RESID 241 (C): CA 63.436 63.436 61.318 2.119 RESID 241 (C): CB 29.452 29.452 26.462 2.990 RESID 241 (C): H 7.098 7.098 8.080 -0.982 RESID 242 (L): N 119.600 119.600 117.259 2.341 RESID 242 (L): HA 3.254 3.254 3.943 -0.689 RESID 242 (L): C 178.690 178.690 176.363 2.327 RESID 242 (L): CA 55.586 55.586 55.251 0.335 RESID 242 (L): CB 41.140 41.140 42.239 -1.099 RESID 242 (L): H 7.540 7.540 8.070 -0.530 RESID 243 (K): N 111.997 111.997 114.156 -2.159 RESID 243 (K): HA 3.681 3.681 3.986 -0.305 RESID 243 (K): C 177.204 177.204 175.756 1.448 RESID 243 (K): CA 56.885 56.885 57.143 -0.258 RESID 243 (K): CB 28.150 28.150 29.046 -0.896 RESID 243 (K): H 7.341 7.341 7.562 -0.221 RESID 244 (F): N 118.379 118.379 119.225 -0.846 RESID 244 (F): HA 4.912 4.912 4.585 0.327 RESID 244 (F): C 176.599 176.599 176.421 0.178 RESID 244 (F): CA 53.419 53.419 56.350 -2.931 RESID 244 (F): CB 38.367 38.367 39.966 -1.599 RESID 244 (F): H 7.799 7.799 8.640 -0.841 RESID 245 (S): N 120.314 120.314 117.196 3.118 RESID 245 (S): HA 4.694 4.694 4.789 -0.095 RESID 245 (S): C 179.449 179.449 174.081 5.368 RESID 245 (S): CA 56.382 56.382 55.618 0.764 RESID 245 (S): CB 62.474 62.474 64.382 -1.908 RESID 245 (S): H 8.507 8.507 8.326 0.181 RESID 246 (P): HA 4.237 4.237 4.217 0.020 RESID 246 (P): C 175.720 175.720 178.478 -2.758 RESID 246 (P): CA 66.068 66.068 65.855 0.213 RESID 246 (P): CB 31.676 31.676 31.796 -0.120 RESID 247 (E): N 116.661 116.661 117.799 -1.138 RESID 247 (E): HA 3.947 3.947 4.085 -0.138 RESID 247 (E): C 174.525 174.525 178.886 -4.361 RESID 247 (E): CA 60.126 60.126 59.150 0.976 RESID 247 (E): CB 28.702 28.702 28.893 -0.191 RESID 247 (E): H 8.670 8.670 8.601 0.069 RESID 248 (L): N 123.718 123.718 122.585 1.133 RESID 248 (L): HA 4.034 4.034 4.397 -0.363 RESID 248 (L): C 175.452 175.452 178.860 -3.408 RESID 248 (L): CA 57.924 57.924 57.607 0.317 RESID 248 (L): CB 41.611 41.611 41.445 0.166 RESID 248 (L): H 7.775 7.775 7.830 -0.055 RESID 249 (T): N 115.509 115.509 116.044 -0.535 RESID 249 (T): HA 4.284 4.284 3.970 0.314 RESID 249 (T): C 178.469 178.469 177.215 1.254 RESID 249 (T): CA 68.032 68.032 67.342 0.690 RESID 249 (T): CB 67.965 67.965 68.288 -0.323 RESID 249 (T): H 8.117 8.117 8.700 -0.583 RESID 250 (V): N 117.059 117.059 120.388 -3.329 RESID 250 (V): HA 3.495 3.495 3.640 -0.145 RESID 250 (V): C 175.032 175.032 177.823 -2.791 RESID 250 (V): CA 66.232 66.232 66.287 -0.055 RESID 250 (V): CB 31.938 31.938 31.451 0.487 RESID 250 (V): H 7.192 7.192 7.458 -0.266 RESID 251 (R): N 119.052 119.052 119.988 -0.936 RESID 251 (R): HA 4.032 4.032 4.143 -0.111 RESID 251 (R): C 173.623 173.623 179.281 -5.658 RESID 251 (R): CA 59.080 59.080 58.671 0.409 RESID 251 (R): CB 29.660 29.660 30.090 -0.430 RESID 251 (R): H 7.274 7.274 7.648 -0.374 RESID 252 (V): N 115.485 115.485 120.550 -5.065 RESID 252 (V): HA 3.788 3.788 3.773 0.015 RESID 252 (V): C 175.012 175.012 178.052 -3.040 RESID 252 (V): CA 65.351 65.351 66.259 -0.908 RESID 252 (V): CB 31.125 31.125 31.668 -0.543 RESID 252 (V): H 8.594 8.594 8.752 -0.158 RESID 253 (K): N 118.099 118.099 118.036 0.063 RESID 253 (K): HA 4.053 4.053 4.075 -0.022 RESID 253 (K): C 176.505 176.505 177.200 -0.695 RESID 253 (K): CA 58.822 58.822 58.645 0.177 RESID 253 (K): CB 32.331 32.331 32.254 0.077 RESID 253 (K): H 7.561 7.561 7.776 -0.215 RESID 254 (A): N 119.885 119.885 120.311 -0.426 RESID 254 (A): HA 4.564 4.564 4.432 0.132 RESID 254 (A): C 177.019 177.019 176.846 0.173 RESID 254 (A): CA 51.498 51.498 52.284 -0.786 RESID 254 (A): CB 19.538 19.538 19.817 -0.279 RESID 254 (A): H 7.312 7.312 7.539 -0.227 RESID 255 (L): N 119.729 119.729 118.123 1.606 RESID 255 (L): HA 4.700 4.700 4.761 -0.061 RESID 255 (L): C 177.988 177.988 175.934 2.054 RESID 255 (L): CA 53.270 53.270 52.769 0.501 RESID 255 (L): CB 44.412 44.412 45.377 -0.965 RESID 255 (L): H 7.573 7.573 7.651 -0.078 RESID 256 (R): HA 4.452 4.452 4.189 0.263 RESID 256 (R): C 178.852 178.852 175.794 3.058 RESID 256 (R): CA 55.286 55.286 56.427 -1.141 RESID 256 (R): CB 28.297 28.297 29.113 -0.817 RESID 257 (W): N 131.839 131.839 127.282 4.557 RESID 257 (W): HA 4.428 4.428 4.687 -0.259 RESID 257 (W): C 179.085 179.085 174.870 4.215 RESID 257 (W): CA 59.359 59.359 57.487 1.872 RESID 257 (W): CB 29.381 29.381 30.926 -1.545 RESID 257 (W): H 8.516 8.516 8.012 0.504 RESID 258 (Q): N 124.273 124.273 125.124 -0.851 RESID 258 (Q): HA 5.153 5.153 4.214 0.939 RESID 258 (Q): C 180.123 180.123 174.093 6.030 RESID 258 (Q): CA 52.232 52.232 53.545 -1.313 RESID 258 (Q): CB 33.268 33.268 31.944 1.324 RESID 258 (Q): H 7.617 7.617 7.680 -0.063 RESID 259 (C): N 121.865 121.865 120.265 1.600 RESID 259 (C): HA 3.856 3.856 3.799 0.057 RESID 259 (C): C 177.759 177.759 176.292 1.467 RESID 259 (C): CA 57.285 57.285 57.252 0.033 RESID 259 (C): CB 30.907 30.907 28.309 2.598 RESID 259 (C): H 8.867 8.867 7.994 0.873 RESID 260 (I): N 116.777 116.777 120.517 -3.740 RESID 260 (I): HA 3.658 3.658 3.657 0.001 RESID 260 (I): C 177.086 177.086 176.441 0.645 RESID 260 (I): CA 63.631 63.631 64.343 -0.712 RESID 260 (I): CB 38.314 38.314 38.245 0.070 RESID 260 (I): H 8.394 8.394 8.464 -0.070 RESID 261 (E): N 120.777 120.777 118.900 1.877 RESID 261 (E): HA 4.091 4.091 4.161 -0.070 RESID 261 (E): C 175.124 175.124 177.034 -1.910 RESID 261 (E): CA 58.624 58.624 58.371 0.253 RESID 261 (E): CB 29.914 29.914 29.808 0.106 RESID 261 (E): H 8.004 8.004 8.045 -0.041 RESID 262 (C): N 121.331 121.331 117.125 4.206 RESID 262 (C): HA 3.894 3.894 4.378 -0.483 RESID 262 (C): C 178.151 178.151 174.967 3.184 RESID 262 (C): CA 61.122 61.122 59.551 1.571 RESID 262 (C): CB 31.166 31.166 28.088 3.078 RESID 262 (C): H 7.709 7.709 7.480 0.229 RESID 263 (K): N 118.419 118.419 121.830 -3.411 RESID 263 (K): HA 3.388 3.388 3.918 -0.530 RESID 263 (K): C 177.499 177.499 176.309 1.190 RESID 263 (K): CA 57.211 57.211 57.418 -0.207 RESID 263 (K): CB 31.819 31.819 32.733 -0.914 RESID 263 (K): H 7.389 7.389 8.211 -0.822 RESID 264 (T): N 117.564 117.564 114.894 2.670 RESID 264 (T): HA 4.389 4.389 4.564 -0.175 RESID 264 (T): C 180.560 180.560 172.950 7.610 RESID 264 (T): CA 58.624 58.624 59.783 -1.159 RESID 264 (T): CB 71.649 71.649 71.817 -0.168 RESID 264 (T): H 7.894 7.894 7.748 0.146 RESID 265 (C): N 125.216 125.216 119.095 6.121 RESID 265 (C): HA 3.909 3.909 4.713 -0.804 RESID 265 (C): C 175.325 175.325 176.086 -0.761 RESID 265 (C): CA 58.449 58.449 58.788 -0.339 RESID 265 (C): CB 30.989 30.989 28.009 2.980 RESID 265 (C): H 8.658 8.658 8.338 0.320 RESID 266 (S): N 125.110 125.110 120.241 4.869 RESID 266 (S): HA 4.088 4.088 4.386 -0.298 RESID 266 (S): C 179.926 179.926 175.303 4.623 RESID 266 (S): CA 62.317 62.317 59.816 2.501 RESID 266 (S): CB 64.532 64.532 63.334 1.198 RESID 266 (S): H 8.606 8.606 7.802 0.804 RESID 267 (S): N 117.213 117.213 116.567 0.646 RESID 267 (S): HA 4.789 4.789 4.434 0.355 RESID 267 (S): C 178.673 178.673 176.018 2.655 RESID 267 (S): CA 59.413 59.413 60.731 -1.318 RESID 267 (S): CB 64.262 64.262 63.900 0.362 RESID 267 (S): H 8.711 8.711 7.871 0.840 RESID 268 (C): N 119.141 119.141 115.451 3.690 RESID 268 (C): HA 4.379 4.379 4.741 -0.362 RESID 268 (C): CA 59.273 59.273 58.077 1.196 RESID 268 (C): CB 30.931 30.931 29.616 1.315 RESID 268 (C): H 8.218 8.218 7.876 0.342 RESID 269 (R): N 120.652 120.652 121.510 -0.858 RESID 269 (R): HA 4.103 4.103 4.088 0.015 RESID 269 (R): C 178.452 178.452 174.860 3.592 RESID 269 (R): CA 56.760 56.760 57.197 -0.437 RESID 269 (R): CB 27.905 27.905 27.453 0.452 RESID 269 (R): H 7.933 7.933 8.047 -0.114 RESID 270 (D): N 120.976 120.976 119.483 1.493 RESID 270 (D): HA 4.778 4.778 5.011 -0.233 RESID 270 (D): C 176.416 176.416 174.696 1.720 RESID 270 (D): CA 54.013 54.013 52.697 1.316 RESID 270 (D): CB 42.466 42.466 44.769 -2.303 RESID 270 (D): H 8.327 8.327 8.452 -0.125 RESID 271 (Q): N 123.917 123.917 118.995 4.922 RESID 271 (Q): HA 4.241 4.241 4.578 -0.337 RESID 271 (Q): C 176.734 176.734 176.672 0.062 RESID 271 (Q): CA 56.684 56.684 55.578 1.106 RESID 271 (Q): CB 29.126 29.126 32.011 -2.885 RESID 271 (Q): H 8.799 8.799 8.620 0.179 RESID 272 (G): N 108.773 108.773 111.880 -3.107 RESID 272 (G): C 179.239 179.239 175.236 4.003 RESID 272 (G): CA 45.611 45.611 46.453 -0.842 RESID 272 (G): H 8.668 8.668 8.769 -0.101 RESID 273 (K): N 120.537 120.537 123.289 -2.752 RESID 273 (K): HA 4.752 4.752 4.090 0.662 RESID 273 (K): C 177.129 177.129 177.602 -0.473 RESID 273 (K): CA 55.910 55.910 58.433 -2.523 RESID 273 (K): CB 32.762 32.762 32.513 0.249 RESID 273 (K): H 7.737 7.737 7.920 -0.183 RESID 274 (N): HA 4.554 4.554 4.888 -0.334 RESID 274 (N): C 178.244 178.244 175.783 2.461 RESID 274 (N): CA 53.598 53.598 53.405 0.193 RESID 274 (N): CB 38.361 38.361 39.334 -0.973 RESID 275 (A): N 125.026 125.026 122.438 2.588 RESID 275 (A): HA 4.346 4.346 4.186 0.160 RESID 275 (A): C 175.867 175.867 178.576 -2.709 RESID 275 (A): CA 52.631 52.631 54.462 -1.831 RESID 275 (A): CB 18.932 18.932 18.693 0.239 RESID 275 (A): H 8.436 8.436 8.040 0.396 RESID 276 (D): N 119.041 119.041 116.830 2.211 RESID 276 (D): HA 4.486 4.486 4.628 -0.142 RESID 276 (D): C 177.148 177.148 176.672 0.476 RESID 276 (D): CA 55.237 55.237 55.878 -0.641 RESID 276 (D): CB 40.461 40.461 40.771 -0.310 RESID 276 (D): H 8.329 8.329 8.521 -0.192 RESID 277 (N): N 116.150 116.150 117.229 -1.079 RESID 277 (N): HA 4.708 4.708 4.869 -0.161 RESID 277 (N): C 179.306 179.306 173.998 5.308 RESID 277 (N): CA 52.664 52.664 52.705 -0.041 RESID 277 (N): CB 38.477 38.477 39.598 -1.121 RESID 277 (N): H 8.300 8.300 7.833 0.467 RESID 278 (M): N 119.303 119.303 117.113 2.190 RESID 278 (M): HA 4.386 4.386 4.344 0.042 RESID 278 (M): C 179.724 179.724 175.726 3.998 RESID 278 (M): CA 55.470 55.470 55.767 -0.297 RESID 278 (M): CB 34.682 34.682 33.004 1.678 RESID 278 (M): H 7.618 7.618 7.175 0.443 RESID 279 (L): N 125.212 125.212 122.735 2.477 RESID 279 (L): HA 4.102 4.102 3.892 0.210 RESID 279 (L): C 178.970 178.970 176.200 2.770 RESID 279 (L): CA 53.491 53.491 54.805 -1.314 RESID 279 (L): CB 43.629 43.629 41.567 2.062 RESID 279 (L): H 8.360 8.360 8.245 0.115 RESID 280 (F): N 117.908 117.908 121.558 -3.650 RESID 280 (F): HA 5.669 5.669 4.857 0.812 RESID 280 (F): C 177.956 177.956 176.131 1.825 RESID 280 (F): CA 55.228 55.228 55.034 0.194 RESID 280 (F): CB 40.577 40.577 39.146 1.431 RESID 280 (F): H 8.196 8.196 7.732 0.464 RESID 281 (C): N 125.155 125.155 125.396 -0.241 RESID 281 (C): HA 4.776 4.776 4.842 -0.066 RESID 281 (C): C 174.789 174.789 176.038 -1.249 RESID 281 (C): CA 59.909 59.909 58.952 0.957 RESID 281 (C): CB 31.958 31.958 29.423 2.535 RESID 281 (C): H 9.346 9.346 8.696 0.650 RESID 282 (D): N 131.735 131.735 127.402 4.333 RESID 282 (D): HA 4.620 4.620 4.651 -0.031 RESID 282 (D): C 178.276 178.276 176.126 2.150 RESID 282 (D): CA 57.913 57.913 56.490 1.423 RESID 282 (D): CB 42.929 42.929 41.312 1.617 RESID 282 (D): H 9.475 9.475 9.024 0.451 RESID 283 (S): N 116.429 116.429 112.273 4.156 RESID 283 (S): HA 4.612 4.612 4.686 -0.074 RESID 283 (S): C 178.316 178.316 175.128 3.188 RESID 283 (S): CA 59.403 59.403 60.250 -0.847 RESID 283 (S): CB 63.466 63.466 64.826 -1.360 RESID 283 (S): H 9.715 9.715 7.754 1.961 RESID 284 (C): N 118.698 118.698 114.089 4.609 RESID 284 (C): HA 4.647 4.647 4.901 -0.254 RESID 284 (C): C 179.797 179.797 174.165 5.632 RESID 284 (C): CA 58.682 58.682 57.264 1.417 RESID 284 (C): CB 33.336 33.336 29.621 3.715 RESID 284 (C): H 8.070 8.070 7.488 0.582 RESID 285 (D): N 120.561 120.561 119.889 0.672 RESID 285 (D): HA 4.755 4.755 4.508 0.247 RESID 285 (D): C 178.127 178.127 175.002 3.125 RESID 285 (D): CA 57.283 57.283 55.577 1.706 RESID 285 (D): CB 45.137 45.137 40.418 4.719 RESID 285 (D): H 8.112 8.112 8.216 -0.104 RESID 286 (R): N 119.824 119.824 118.903 0.921 RESID 286 (R): HA 4.041 4.041 4.503 -0.462 RESID 286 (R): C 177.351 177.351 176.495 0.856 RESID 286 (R): CA 58.666 58.666 55.321 3.345 RESID 286 (R): CB 31.591 31.591 31.050 0.541 RESID 286 (R): H 8.916 8.916 7.559 1.357 RESID 287 (G): N 106.136 106.136 110.146 -4.010 RESID 287 (G): C 181.046 181.046 172.783 8.263 RESID 287 (G): CA 44.108 44.108 44.579 -0.471 RESID 287 (G): H 9.056 9.056 8.355 0.701 RESID 288 (F): N 119.000 119.000 122.520 -3.520 RESID 288 (F): HA 5.474 5.474 4.710 0.764 RESID 288 (F): C 177.169 177.169 174.802 2.367 RESID 288 (F): CA 56.048 56.048 56.948 -0.900 RESID 288 (F): CB 44.719 44.719 43.117 1.602 RESID 288 (F): H 8.705 8.705 8.794 -0.089 RESID 289 (H): N 122.062 122.062 123.192 -1.130 RESID 289 (H): HA 4.661 4.661 4.455 0.206 RESID 289 (H): C 175.027 175.027 176.731 -1.704 RESID 289 (H): CA 58.441 58.441 57.886 0.555 RESID 289 (H): CB 30.009 30.009 30.555 -0.546 RESID 289 (H): H 8.755 8.755 8.512 0.243 RESID 290 (M): N 124.713 124.713 121.111 3.602 RESID 290 (M): HA 3.849 3.849 3.913 -0.064 RESID 290 (M): C 174.913 174.913 177.929 -3.016 RESID 290 (M): CA 61.039 61.039 60.234 0.805 RESID 290 (M): CB 32.635 32.635 32.899 -0.264 RESID 290 (M): H 8.946 8.946 9.003 -0.057 RESID 291 (E): N 115.775 115.775 115.054 0.721 RESID 291 (E): HA 4.237 4.237 4.322 -0.084 RESID 291 (E): C 176.818 176.818 177.047 -0.229 RESID 291 (E): CA 58.340 58.340 58.123 0.217 RESID 291 (E): CB 28.537 28.537 29.460 -0.923 RESID 291 (E): H 9.868 9.868 8.777 1.091 RESID 292 (C): N 118.568 118.568 117.626 0.942 RESID 292 (C): HA 4.378 4.378 4.524 -0.146 RESID 292 (C): C 177.626 177.626 176.023 1.603 RESID 292 (C): CA 60.264 60.264 58.925 1.339 RESID 292 (C): CB 30.836 30.836 27.268 3.568 RESID 292 (C): H 7.795 7.795 7.954 -0.159 RESID 293 (C): N 119.120 119.120 120.902 -1.782 RESID 293 (C): HA 4.213 4.213 4.546 -0.333 RESID 293 (C): C 181.398 181.398 173.545 7.853 RESID 293 (C): CA 61.151 61.151 61.073 0.078 RESID 293 (C): CB 29.148 29.148 29.147 0.001 RESID 293 (C): H 6.903 6.903 7.970 -1.067 RESID 294 (D): N 119.087 119.087 127.041 -7.954 RESID 294 (D): HA 4.904 4.904 5.150 -0.246 RESID 294 (D): CA 50.151 50.151 51.162 -1.011 RESID 294 (D): CB 43.224 43.224 43.565 -0.341 RESID 294 (D): H 7.886 7.886 8.314 -0.428 RESID 295 (P): HA 5.148 5.148 4.616 0.532 RESID 295 (P): CA 62.306 62.306 61.707 0.599 RESID 295 (P): CB 32.939 32.939 31.413 1.526 RESID 296 (P): HA 4.203 4.203 4.484 -0.281 RESID 296 (P): C 176.442 176.442 176.790 -0.348 RESID 296 (P): CA 63.385 63.385 62.907 0.478 RESID 296 (P): CB 32.020 32.020 32.371 -0.351 RESID 297 (L): N 122.426 122.426 124.451 -2.025 RESID 297 (L): HA 4.633 4.633 4.487 0.146 RESID 297 (L): C 176.489 176.489 177.845 -1.356 RESID 297 (L): CA 53.747 53.747 54.968 -1.221 RESID 297 (L): CB 44.388 44.388 42.131 2.257 RESID 297 (L): H 7.748 7.748 7.950 -0.202 RESID 298 (T): HA 4.311 4.311 4.307 0.004 RESID 298 (T): C 179.279 179.279 174.510 4.769 RESID 298 (T): CA 61.422 61.422 63.388 -1.966 RESID 298 (T): CB 69.485 69.485 69.502 -0.017 RESID 299 (R): N 119.963 119.963 119.462 0.501 RESID 299 (R): HA 4.409 4.409 4.519 -0.110 RESID 299 (R): C 178.617 178.617 174.707 3.910 RESID 299 (R): CA 54.247 54.247 54.677 -0.430 RESID 299 (R): CB 32.795 32.795 31.553 1.242 RESID 299 (R): H 7.386 7.386 7.595 -0.209 RESID 300 (M): N 123.915 123.915 118.091 5.824 RESID 300 (M): HA 4.425 4.425 4.636 -0.211 RESID 300 (M): C 178.876 178.876 174.153 4.723 RESID 300 (M): CA 53.493 53.493 54.427 -0.934 RESID 300 (M): CB 31.377 31.377 31.767 -0.390 RESID 300 (M): H 8.747 8.747 8.455 0.292 RESID 301 (P): HA 4.413 4.413 4.589 -0.176 RESID 301 (P): C 177.053 177.053 175.919 1.134 RESID 301 (P): CA 62.852 62.852 62.584 0.268 RESID 301 (P): CB 32.085 32.085 33.008 -0.923 RESID 302 (K): N 121.496 121.496 124.886 -3.390 RESID 302 (K): HA 4.403 4.403 4.403 -0.000 RESID 302 (K): C 176.428 176.428 177.144 -0.716 RESID 302 (K): CA 55.624 55.624 56.044 -0.420 RESID 302 (K): CB 32.934 32.934 32.000 0.934 RESID 302 (K): H 8.439 8.439 8.517 -0.078 RESID 303 (G): N 110.749 110.749 112.962 -2.213 RESID 303 (G): C 180.490 180.490 173.650 6.840 RESID 303 (G): CA 44.422 44.422 44.598 -0.176 RESID 303 (G): H 8.246 8.246 8.201 0.045 RESID 304 (M): N 120.938 120.938 121.479 -0.541 RESID 304 (M): HA 4.424 4.424 4.809 -0.385 RESID 304 (M): C 177.863 177.863 175.747 2.116 RESID 304 (M): CA 56.367 56.367 55.126 1.241 RESID 304 (M): CB 33.525 33.525 33.805 -0.280 RESID 304 (M): H 8.264 8.264 8.237 0.027 RESID 305 (W): N 128.836 128.836 126.930 1.906 RESID 305 (W): HA 4.562 4.562 4.965 -0.403 RESID 305 (W): C 180.941 180.941 173.980 6.961 RESID 305 (W): CA 59.611 59.611 56.468 3.143 RESID 305 (W): CB 30.463 30.463 31.758 -1.295 RESID 305 (W): H 9.555 9.555 8.859 0.696 RESID 306 (I): N 126.194 126.194 125.434 0.760 RESID 306 (I): HA 4.768 4.768 4.104 0.664 RESID 306 (I): C 178.370 178.370 174.076 4.294 RESID 306 (I): CA 57.668 57.668 57.439 0.229 RESID 306 (I): CB 39.435 39.435 40.799 -1.364 RESID 306 (I): H 6.871 6.871 7.511 -0.640 RESID 307 (C): N 132.227 132.227 122.141 10.086 RESID 307 (C): HA 3.361 3.361 3.930 -0.569 RESID 307 (C): C 178.670 178.670 175.763 2.907 RESID 307 (C): CA 57.976 57.976 56.082 1.894 RESID 307 (C): CB 34.859 34.859 29.906 4.953 RESID 307 (C): H 9.208 9.208 7.869 1.339 RESID 308 (Q): N 113.729 113.729 122.122 -8.393 RESID 308 (Q): HA 3.946 3.946 3.885 0.061 RESID 308 (Q): C 177.272 177.272 176.280 0.992 RESID 308 (Q): CA 56.675 56.675 58.364 -1.689 RESID 308 (Q): CB 27.957 27.957 28.075 -0.118 RESID 308 (Q): H 7.881 7.881 8.474 -0.593 RESID 309 (I): N 124.882 124.882 116.389 8.493 RESID 309 (I): HA 3.832 3.832 3.932 -0.100 RESID 309 (I): C 175.190 175.190 176.460 -1.270 RESID 309 (I): CA 64.170 64.170 62.817 1.353 RESID 309 (I): CB 37.521 37.521 38.014 -0.493 RESID 309 (I): H 8.785 8.785 7.379 1.406 RESID 310 (C): N 124.112 124.112 116.848 7.264 RESID 310 (C): HA 3.759 3.759 4.329 -0.570 RESID 310 (C): CA 63.763 63.763 59.356 4.407 RESID 310 (C): CB 29.277 29.277 28.383 0.894 RESID 310 (C): H 8.145 8.145 7.356 0.789 RESID 311 (R): N 119.148 119.148 118.534 0.614 RESID 311 (R): HA 4.368 4.368 4.698 -0.330 RESID 311 (R): CA 53.726 53.726 53.730 -0.004 RESID 311 (R): CB 30.758 30.758 31.294 -0.536 RESID 311 (R): H 7.926 7.926 8.118 -0.192 RESID 312 (P): HA 4.479 4.479 4.547 -0.068 RESID 312 (P): C 177.008 177.008 177.511 -0.503 RESID 312 (P): CA 63.475 63.475 62.302 1.173 RESID 312 (P): CB 31.987 31.987 32.373 -0.386 N HA C CA CB H RESID 208 (I): 1.891 -0.090 5.127 -0.712 1.224 -0.443 RESID 209 (C): 5.072 -1.321 0.252 0.868 2.372 0.055 RESID 210 (S): 0.458 -0.260 4.768 0.722 0.353 0.598 RESID 211 (F): 1.468 -0.278 0.761 0.812 0.004 1.214 RESID 212 (C): 1.937 0.035 1.803 1.345 3.675 0.446 RESID 213 (L): 0.011 0.098 1.217 1.408 -1.883 0.113 RESID 214 (G): 4.110 ----- 5.752 -0.549 ----- 1.552 RESID 215 (T): -4.779 0.317 -0.926 -0.269 1.968 -0.056 RESID 216 (K): 1.230 0.579 -1.136 -2.265 -0.371 0.669 RESID 217 (E): 2.137 -0.146 0.336 1.171 0.807 0.171 RESID 218 (Q): -2.284 -0.590 6.859 -0.252 1.075 -0.588 RESID 219 (N): 3.575 -0.393 -0.881 0.193 -3.109 0.644 RESID 220 (R): 1.200 -0.005 -0.791 0.510 -0.471 -0.726 RESID 221 (E): 0.367 -0.147 3.114 -0.057 0.093 -0.554 RESID 222 (K): -2.649 -0.312 3.362 -0.820 -1.437 -0.125 RESID 223 (K): -1.471 0.050 5.697 0.197 -1.705 -1.039 RESID 224 (P): ----- -0.525 ----- 0.086 -0.063 ----- RESID 225 (E): -0.076 -0.395 5.850 1.313 -0.926 -0.898 RESID 226 (E): 1.789 -0.151 3.027 -0.558 -0.224 -0.201 RESID 227 (L): -4.745 -0.008 -0.669 0.297 -0.834 -0.193 RESID 228 (I): -3.062 0.150 3.261 -0.817 1.782 0.457 RESID 229 (S): -5.039 0.667 6.683 -1.183 1.398 -0.002 RESID 230 (C): 2.658 -0.239 -1.108 0.549 2.212 0.756 RESID 231 (A): 2.399 -0.143 -0.698 0.583 0.795 0.137 RESID 232 (D): 1.352 0.088 0.225 1.902 0.993 0.847 RESID 233 (C): 1.284 0.077 0.560 -0.524 2.952 0.767 RESID 234 (G): 3.176 ----- 7.198 0.528 ----- -0.713 RESID 235 (N): 3.562 0.044 2.677 1.320 0.349 0.917 RESID 236 (S): -1.174 1.144 6.088 -0.923 1.563 0.734 RESID 237 (G): -2.148 ----- 8.078 -0.089 ----- 1.318 RESID 238 (H): 0.423 0.210 4.013 0.761 1.158 1.020 RESID 239 (P): ----- -0.321 ----- 0.605 -0.406 ----- RESID 240 (S): -0.771 -0.106 -1.835 -0.448 ----- 1.111 RESID 241 (C): 5.509 -0.246 1.526 2.119 2.990 -0.982 RESID 242 (L): 2.341 -0.689 2.327 0.335 -1.099 -0.530 RESID 243 (K): -2.159 -0.305 1.448 -0.258 -0.896 -0.221 RESID 244 (F): -0.846 0.327 0.178 -2.931 -1.599 -0.841 RESID 245 (S): 3.118 -0.095 5.368 0.764 -1.908 0.181 RESID 246 (P): ----- 0.020 -2.758 0.213 -0.120 ----- RESID 247 (E): -1.138 -0.138 -4.361 0.976 -0.191 0.069 RESID 248 (L): 1.133 -0.363 -3.408 0.317 0.166 -0.055 RESID 249 (T): -0.535 0.314 1.254 0.690 -0.323 -0.583 RESID 250 (V): -3.329 -0.145 -2.791 -0.055 0.487 -0.266 RESID 251 (R): -0.936 -0.111 -5.658 0.409 -0.430 -0.374 RESID 252 (V): -5.065 0.015 -3.040 -0.908 -0.543 -0.158 RESID 253 (K): 0.063 -0.022 -0.695 0.177 0.077 -0.215 RESID 254 (A): -0.426 0.132 0.173 -0.786 -0.279 -0.227 RESID 255 (L): 1.606 -0.061 2.054 0.501 -0.965 -0.078 RESID 256 (R): ----- 0.263 3.058 -1.141 -0.817 ----- RESID 257 (W): 4.557 -0.259 4.215 1.872 -1.545 0.504 RESID 258 (Q): -0.851 0.939 6.030 -1.313 1.324 -0.063 RESID 259 (C): 1.600 0.057 1.467 0.033 2.598 0.873 RESID 260 (I): -3.740 0.001 0.645 -0.712 0.070 -0.070 RESID 261 (E): 1.877 -0.070 -1.910 0.253 0.106 -0.041 RESID 262 (C): 4.206 -0.483 3.184 1.571 3.078 0.229 RESID 263 (K): -3.411 -0.530 1.190 -0.207 -0.914 -0.822 RESID 264 (T): 2.670 -0.175 7.610 -1.159 -0.168 0.146 RESID 265 (C): 6.121 -0.804 -0.761 -0.339 2.980 0.320 RESID 266 (S): 4.869 -0.298 4.623 2.501 1.198 0.804 RESID 267 (S): 0.646 0.355 2.655 -1.318 0.362 0.840 RESID 268 (C): 3.690 -0.362 ----- 1.196 1.315 0.342 RESID 269 (R): -0.858 0.015 3.592 -0.437 0.452 -0.114 RESID 270 (D): 1.493 -0.233 1.720 1.316 -2.303 -0.125 RESID 271 (Q): 4.922 -0.337 0.062 1.106 -2.885 0.179 RESID 272 (G): -3.107 ----- 4.003 -0.842 ----- -0.101 RESID 273 (K): -2.752 0.662 -0.473 -2.523 0.249 -0.183 RESID 274 (N): ----- -0.334 2.461 0.193 -0.973 ----- RESID 275 (A): 2.588 0.160 -2.709 -1.831 0.239 0.396 RESID 276 (D): 2.211 -0.142 0.476 -0.641 -0.310 -0.192 RESID 277 (N): -1.079 -0.161 5.308 -0.041 -1.121 0.467 RESID 278 (M): 2.190 0.042 3.998 -0.297 1.678 0.443 RESID 279 (L): 2.477 0.210 2.770 -1.314 2.062 0.115 RESID 280 (F): -3.650 0.812 1.825 0.194 1.431 0.464 RESID 281 (C): -0.241 -0.066 -1.249 0.957 2.535 0.650 RESID 282 (D): 4.333 -0.031 2.150 1.423 1.617 0.451 RESID 283 (S): 4.156 -0.074 3.188 -0.847 -1.360 1.961 RESID 284 (C): 4.609 -0.254 5.632 1.417 3.715 0.582 RESID 285 (D): 0.672 0.247 3.125 1.706 4.719 -0.104 RESID 286 (R): 0.921 -0.462 0.856 3.345 0.541 1.357 RESID 287 (G): -4.010 ----- 8.263 -0.471 ----- 0.701 RESID 288 (F): -3.520 0.764 2.367 -0.900 1.602 -0.089 RESID 289 (H): -1.130 0.206 -1.704 0.555 -0.546 0.243 RESID 290 (M): 3.602 -0.064 -3.016 0.805 -0.264 -0.057 RESID 291 (E): 0.721 -0.084 -0.229 0.217 -0.923 1.091 RESID 292 (C): 0.942 -0.146 1.603 1.339 3.568 -0.159 RESID 293 (C): -1.782 -0.333 7.853 0.078 0.001 -1.067 RESID 294 (D): -7.954 -0.246 ----- -1.011 -0.341 -0.428 RESID 295 (P): ----- 0.532 ----- 0.599 1.526 ----- RESID 296 (P): ----- -0.281 -0.348 0.478 -0.351 ----- RESID 297 (L): -2.025 0.146 -1.356 -1.221 2.257 -0.202 RESID 298 (T): ----- 0.004 4.769 -1.966 -0.017 ----- RESID 299 (R): 0.501 -0.110 3.910 -0.430 1.242 -0.209 RESID 300 (M): 5.824 -0.211 4.723 -0.934 -0.390 0.292 RESID 301 (P): ----- -0.176 1.134 0.268 -0.923 ----- RESID 302 (K): -3.390 -0.000 -0.716 -0.420 0.934 -0.078 RESID 303 (G): -2.213 ----- 6.840 -0.176 ----- 0.045 RESID 304 (M): -0.541 -0.385 2.116 1.241 -0.280 0.027 RESID 305 (W): 1.906 -0.403 6.961 3.143 -1.295 0.696 RESID 306 (I): 0.760 0.664 4.294 0.229 -1.364 -0.640 RESID 307 (C): 10.086 -0.569 2.907 1.894 4.953 1.339 RESID 308 (Q): -8.393 0.061 0.992 -1.689 -0.118 -0.593 RESID 309 (I): 8.493 -0.100 -1.270 1.353 -0.493 1.406 RESID 310 (C): 7.264 -0.570 ----- 4.407 0.894 0.789 RESID 311 (R): 0.614 -0.330 ----- -0.004 -0.536 -0.192 RESID 312 (P): ----- -0.068 -0.503 1.173 -0.386 ----- DATA CS_STAT_INFO N RMS: 3.358 ppm Count: 95 Average Difference: -0.612 +/- 3.319 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 112 Average Difference: 0.048 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 3.600 ppm Count: 99 Average Difference: -1.929 +/- 3.055 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 106 Average Difference: -0.198 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.607 ppm Count: 99 Average Difference: -0.390 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 95 Average Difference: -0.168 +/- 0.625 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.529 -0.119 RESID 207 (P): C 178.375 178.375 175.714 2.661 RESID 207 (P): CA 63.767 63.767 63.110 0.657 RESID 207 (P): CB 30.886 30.886 30.175 0.711 RESID 208 (I): N 117.219 117.219 117.482 -0.263 RESID 208 (I): HA 4.536 4.536 4.562 -0.026 RESID 208 (I): C 179.146 179.146 174.407 4.739 RESID 208 (I): CA 58.339 58.339 58.243 0.096 RESID 208 (I): CB 42.331 42.331 41.173 1.158 RESID 208 (I): H 7.432 7.432 7.600 -0.168 RESID 209 (C): N 125.214 125.214 121.569 3.645 RESID 209 (C): HA 3.977 3.977 4.673 -0.696 RESID 209 (C): C 176.563 176.563 176.544 0.019 RESID 209 (C): CA 57.732 57.732 58.181 -0.449 RESID 209 (C): CB 30.994 30.994 28.038 2.956 RESID 209 (C): H 8.649 8.649 8.247 0.402 RESID 210 (S): N 125.162 125.162 125.310 -0.148 RESID 210 (S): HA 4.033 4.033 4.214 -0.181 RESID 210 (S): C 179.627 179.627 174.976 4.651 RESID 210 (S): CA 61.188 61.188 60.100 1.088 RESID 210 (S): CB 63.246 63.246 62.797 0.449 RESID 210 (S): H 9.038 9.038 8.357 0.681 RESID 211 (F): N 120.857 120.857 119.495 1.362 RESID 211 (F): HA 4.402 4.402 4.700 -0.298 RESID 211 (F): C 176.944 176.944 176.632 0.312 RESID 211 (F): CA 60.438 60.438 59.462 0.977 RESID 211 (F): CB 40.057 40.057 39.803 0.254 RESID 211 (F): H 8.909 8.909 7.533 1.376 RESID 212 (C): N 116.889 116.889 114.253 2.636 RESID 212 (C): HA 4.950 4.950 4.877 0.073 RESID 212 (C): C 177.348 177.348 174.942 2.406 RESID 212 (C): CA 58.542 58.542 57.498 1.044 RESID 212 (C): CB 32.484 32.484 28.487 3.997 RESID 212 (C): H 8.193 8.193 7.795 0.398 RESID 213 (L): N 119.860 119.860 119.760 0.100 RESID 213 (L): HA 4.291 4.291 4.125 0.166 RESID 213 (L): C 177.769 177.769 176.589 1.180 RESID 213 (L): CA 57.071 57.071 55.474 1.597 RESID 213 (L): CB 38.065 38.065 39.558 -1.493 RESID 213 (L): H 8.078 8.078 7.924 0.154 RESID 214 (G): N 110.164 110.164 105.618 4.546 RESID 214 (G): C 179.682 179.682 173.937 5.745 RESID 214 (G): CA 43.393 43.393 43.882 -0.489 RESID 214 (G): H 9.083 9.083 7.551 1.532 RESID 215 (T): N 107.402 107.402 113.957 -6.555 RESID 215 (T): HA 4.911 4.911 4.707 0.204 RESID 215 (T): C 175.798 175.798 176.573 -0.775 RESID 215 (T): CA 60.287 60.287 60.378 -0.091 RESID 215 (T): CB 72.952 72.952 70.908 2.044 RESID 215 (T): H 7.886 7.886 8.045 -0.159 RESID 216 (K): N 120.544 120.544 120.019 0.525 RESID 216 (K): HA 4.940 4.940 4.320 0.620 RESID 216 (K): C 176.739 176.739 178.507 -1.768 RESID 216 (K): CA 57.260 57.260 59.778 -2.518 RESID 216 (K): CB 31.418 31.418 31.816 -0.398 RESID 216 (K): H 9.323 9.323 8.620 0.703 RESID 217 (E): N 117.960 117.960 117.389 0.571 RESID 217 (E): HA 4.178 4.178 4.258 -0.080 RESID 217 (E): C 177.263 177.263 176.307 0.956 RESID 217 (E): CA 57.289 57.289 57.272 0.017 RESID 217 (E): CB 30.212 30.212 29.880 0.332 RESID 217 (E): H 8.030 8.030 8.480 -0.450 RESID 218 (Q): N 117.536 117.536 118.135 -0.599 RESID 218 (Q): HA 3.930 3.930 4.492 -0.562 RESID 218 (Q): C 180.738 180.738 173.724 7.014 RESID 218 (Q): CA 55.303 55.303 55.130 0.173 RESID 218 (Q): CB 32.489 32.489 31.483 1.006 RESID 218 (Q): H 7.298 7.298 7.704 -0.406 RESID 219 (N): N 124.282 124.282 120.100 4.182 RESID 219 (N): HA 4.116 4.116 4.309 -0.193 RESID 219 (N): C 175.692 175.692 176.809 -1.117 RESID 219 (N): CA 51.233 51.233 51.842 -0.609 RESID 219 (N): CB 36.346 36.346 39.249 -2.903 RESID 219 (N): H 8.693 8.693 8.593 0.100 RESID 220 (R): N 119.114 119.114 120.388 -1.274 RESID 220 (R): HA 3.984 3.984 3.980 0.004 RESID 220 (R): C 175.619 175.619 176.055 -0.436 RESID 220 (R): CA 59.703 59.703 59.297 0.406 RESID 220 (R): CB 29.998 29.998 30.307 -0.309 RESID 220 (R): H 8.074 8.074 8.674 -0.600 RESID 221 (E): N 116.768 116.768 116.966 -0.198 RESID 221 (E): HA 4.330 4.330 4.386 -0.056 RESID 221 (E): C 178.806 178.806 175.454 3.352 RESID 221 (E): CA 55.302 55.302 55.584 -0.282 RESID 221 (E): CB 29.462 29.462 28.446 1.016 RESID 221 (E): H 7.479 7.479 7.798 -0.319 RESID 222 (K): N 113.528 113.528 117.598 -4.070 RESID 222 (K): HA 3.504 3.504 3.939 -0.435 RESID 222 (K): C 178.780 178.780 174.955 3.825 RESID 222 (K): CA 56.933 56.933 57.794 -0.861 RESID 222 (K): CB 28.448 28.448 30.766 -2.318 RESID 222 (K): H 8.141 8.141 7.941 0.200 RESID 223 (K): N 118.859 118.859 117.728 1.131 RESID 223 (K): HA 4.772 4.772 4.586 0.186 RESID 223 (K): C 180.241 180.241 174.368 5.873 RESID 223 (K): CA 53.025 53.025 53.034 -0.009 RESID 223 (K): CB 33.783 33.783 32.903 0.880 RESID 223 (K): H 7.704 7.704 7.594 0.110 RESID 224 (P): HA 4.170 4.170 4.407 -0.237 RESID 224 (P): CA 63.143 63.143 63.641 -0.498 RESID 224 (P): CB 31.879 31.879 31.837 0.042 RESID 225 (E): N 124.417 124.417 124.782 -0.365 RESID 225 (E): HA 4.099 4.099 4.400 -0.301 RESID 225 (E): C 180.423 180.423 174.911 5.512 RESID 225 (E): CA 56.664 56.664 55.907 0.757 RESID 225 (E): CB 31.525 31.525 32.130 -0.605 RESID 225 (E): H 8.153 8.153 8.971 -0.818 RESID 226 (E): N 124.253 124.253 125.373 -1.120 RESID 226 (E): HA 4.095 4.095 4.267 -0.172 RESID 226 (E): C 178.924 178.924 175.630 3.294 RESID 226 (E): CA 56.785 56.785 56.621 0.164 RESID 226 (E): CB 30.105 30.105 30.395 -0.290 RESID 226 (E): H 8.331 8.331 8.534 -0.203 RESID 227 (L): N 116.619 116.619 119.853 -3.234 RESID 227 (L): HA 4.407 4.407 4.447 -0.040 RESID 227 (L): C 175.875 175.875 177.111 -1.236 RESID 227 (L): CA 53.774 53.774 53.272 0.502 RESID 227 (L): CB 43.487 43.487 43.091 0.396 RESID 227 (L): H 8.134 8.134 8.227 -0.093 RESID 228 (I): N 121.137 121.137 123.640 -2.503 RESID 228 (I): HA 4.328 4.328 3.971 0.357 RESID 228 (I): C 178.208 178.208 175.623 2.585 RESID 228 (I): CA 59.563 59.563 60.917 -1.354 RESID 228 (I): CB 38.786 38.786 36.163 2.623 RESID 228 (I): H 8.532 8.532 8.608 -0.076 RESID 229 (S): N 118.669 118.669 124.249 -5.580 RESID 229 (S): HA 5.441 5.441 4.593 0.848 RESID 229 (S): C 180.829 180.829 173.763 7.066 RESID 229 (S): CA 57.125 57.125 58.611 -1.486 RESID 229 (S): CB 65.532 65.532 63.704 1.828 RESID 229 (S): H 8.551 8.551 8.183 0.368 RESID 230 (C): N 127.734 127.734 125.039 2.695 RESID 230 (C): HA 4.395 4.395 4.610 -0.215 RESID 230 (C): C 175.619 175.619 175.875 -0.256 RESID 230 (C): CA 59.416 59.416 58.451 0.965 RESID 230 (C): CB 30.642 30.642 28.290 2.352 RESID 230 (C): H 9.173 9.173 8.302 0.871 RESID 231 (A): N 134.201 134.201 130.690 3.511 RESID 231 (A): HA 4.107 4.107 4.318 -0.211 RESID 231 (A): C 176.556 176.556 176.944 -0.388 RESID 231 (A): CA 54.665 54.665 53.105 1.560 RESID 231 (A): CB 19.545 19.545 18.466 1.079 RESID 231 (A): H 9.264 9.264 8.993 0.271 RESID 232 (D): N 118.648 118.648 117.744 0.904 RESID 232 (D): HA 4.833 4.833 4.763 0.070 RESID 232 (D): C 176.623 176.623 176.750 -0.127 RESID 232 (D): CA 56.777 56.777 55.614 1.163 RESID 232 (D): CB 43.468 43.468 42.671 0.797 RESID 232 (D): H 8.878 8.878 7.664 1.214 RESID 233 (C): N 119.116 119.116 115.599 3.517 RESID 233 (C): HA 4.907 4.907 5.038 -0.131 RESID 233 (C): C 176.778 176.778 176.299 0.479 RESID 233 (C): CA 59.007 59.007 58.814 0.193 RESID 233 (C): CB 32.707 32.707 30.639 2.068 RESID 233 (C): H 8.462 8.462 7.844 0.618 RESID 234 (G): N 111.890 111.890 110.744 1.146 RESID 234 (G): C 180.408 180.408 174.437 5.971 RESID 234 (G): CA 46.126 46.126 44.837 1.289 RESID 234 (G): H 7.611 7.611 7.957 -0.346 RESID 235 (N): N 122.613 122.613 122.664 -0.051 RESID 235 (N): HA 4.658 4.658 4.516 0.142 RESID 235 (N): C 177.177 177.177 175.105 2.072 RESID 235 (N): CA 54.845 54.845 54.172 0.673 RESID 235 (N): CB 39.021 39.021 37.982 1.039 RESID 235 (N): H 9.045 9.045 7.801 1.244 RESID 236 (S): N 118.377 118.377 119.219 -0.842 RESID 236 (S): HA 6.012 6.012 5.180 0.832 RESID 236 (S): C 180.053 180.053 173.623 6.430 RESID 236 (S): CA 57.368 57.368 56.361 1.008 RESID 236 (S): CB 66.815 66.815 66.490 0.325 RESID 236 (S): H 8.878 8.878 8.569 0.309 RESID 237 (G): N 106.459 106.459 106.117 0.342 RESID 237 (G): C 180.702 180.702 172.729 7.973 RESID 237 (G): CA 44.835 44.835 45.346 -0.511 RESID 237 (G): H 8.899 8.899 7.533 1.366 RESID 238 (H): N 124.158 124.158 121.603 2.555 RESID 238 (H): HA 4.979 4.979 4.653 0.326 RESID 238 (H): C 178.842 178.842 174.782 4.060 RESID 238 (H): CA 56.387 56.387 56.293 0.094 RESID 238 (H): CB 30.567 30.567 29.175 1.392 RESID 238 (H): H 8.758 8.758 7.873 0.885 RESID 239 (P): HA 3.645 3.645 3.827 -0.182 RESID 239 (P): CA 66.598 66.598 66.126 0.472 RESID 239 (P): CB 31.311 31.311 31.764 -0.453 RESID 240 (S): N 112.141 112.141 113.129 -0.988 RESID 240 (S): HA 4.080 4.080 4.216 -0.136 RESID 240 (S): C 174.410 174.410 176.268 -1.858 RESID 240 (S): CA 61.053 61.053 61.223 -0.170 RESID 240 (S): H 9.455 9.455 8.388 1.067 RESID 241 (C): N 125.662 125.662 118.668 6.994 RESID 241 (C): HA 3.916 3.916 4.257 -0.341 RESID 241 (C): C 177.170 177.170 175.774 1.396 RESID 241 (C): CA 63.436 63.436 61.182 2.254 RESID 241 (C): CB 29.452 29.452 26.765 2.687 RESID 241 (C): H 7.098 7.098 8.326 -1.228 RESID 242 (L): N 119.600 119.600 116.826 2.774 RESID 242 (L): HA 3.254 3.254 4.023 -0.769 RESID 242 (L): C 178.690 178.690 175.988 2.702 RESID 242 (L): CA 55.586 55.586 54.706 0.880 RESID 242 (L): CB 41.140 41.140 42.158 -1.018 RESID 242 (L): H 7.540 7.540 7.598 -0.058 RESID 243 (K): N 111.997 111.997 115.400 -3.403 RESID 243 (K): HA 3.681 3.681 3.983 -0.302 RESID 243 (K): C 177.204 177.204 175.661 1.543 RESID 243 (K): CA 56.885 56.885 57.034 -0.149 RESID 243 (K): CB 28.150 28.150 29.161 -1.011 RESID 243 (K): H 7.341 7.341 7.503 -0.162 RESID 244 (F): N 118.379 118.379 119.416 -1.037 RESID 244 (F): HA 4.912 4.912 4.649 0.263 RESID 244 (F): C 176.599 176.599 175.868 0.731 RESID 244 (F): CA 53.419 53.419 56.108 -2.689 RESID 244 (F): CB 38.367 38.367 40.581 -2.214 RESID 244 (F): H 7.799 7.799 8.603 -0.804 RESID 245 (S): N 120.314 120.314 117.743 2.571 RESID 245 (S): HA 4.694 4.694 4.745 -0.051 RESID 245 (S): C 179.449 179.449 173.968 5.481 RESID 245 (S): CA 56.382 56.382 55.865 0.517 RESID 245 (S): CB 62.474 62.474 64.097 -1.623 RESID 245 (S): H 8.507 8.507 8.467 0.040 RESID 246 (P): HA 4.237 4.237 4.164 0.073 RESID 246 (P): C 175.720 175.720 178.530 -2.810 RESID 246 (P): CA 66.068 66.068 65.818 0.250 RESID 246 (P): CB 31.676 31.676 31.622 0.054 RESID 247 (E): N 116.661 116.661 117.361 -0.700 RESID 247 (E): HA 3.947 3.947 4.119 -0.172 RESID 247 (E): C 174.525 174.525 178.908 -4.383 RESID 247 (E): CA 60.126 60.126 59.301 0.825 RESID 247 (E): CB 28.702 28.702 28.688 0.014 RESID 247 (E): H 8.670 8.670 8.785 -0.115 RESID 248 (L): N 123.718 123.718 122.689 1.029 RESID 248 (L): HA 4.034 4.034 4.528 -0.494 RESID 248 (L): C 175.452 175.452 179.058 -3.606 RESID 248 (L): CA 57.924 57.924 57.473 0.451 RESID 248 (L): CB 41.611 41.611 41.579 0.032 RESID 248 (L): H 7.775 7.775 7.916 -0.141 RESID 249 (T): N 115.509 115.509 116.328 -0.819 RESID 249 (T): HA 4.284 4.284 4.044 0.240 RESID 249 (T): C 178.469 178.469 177.083 1.386 RESID 249 (T): CA 68.032 68.032 67.471 0.561 RESID 249 (T): CB 67.965 67.965 68.532 -0.567 RESID 249 (T): H 8.117 8.117 8.828 -0.711 RESID 250 (V): N 117.059 117.059 119.496 -2.437 RESID 250 (V): HA 3.495 3.495 3.792 -0.297 RESID 250 (V): C 175.032 175.032 177.847 -2.815 RESID 250 (V): CA 66.232 66.232 64.985 1.247 RESID 250 (V): CB 31.938 31.938 30.927 1.011 RESID 250 (V): H 7.192 7.192 7.536 -0.344 RESID 251 (R): N 119.052 119.052 120.362 -1.310 RESID 251 (R): HA 4.032 4.032 4.138 -0.106 RESID 251 (R): C 173.623 173.623 179.554 -5.931 RESID 251 (R): CA 59.080 59.080 58.934 0.146 RESID 251 (R): CB 29.660 29.660 30.109 -0.449 RESID 251 (R): H 7.274 7.274 7.929 -0.655 RESID 252 (V): N 115.485 115.485 119.542 -4.057 RESID 252 (V): HA 3.788 3.788 3.883 -0.095 RESID 252 (V): C 175.012 175.012 178.109 -3.097 RESID 252 (V): CA 65.351 65.351 65.902 -0.551 RESID 252 (V): CB 31.125 31.125 31.172 -0.047 RESID 252 (V): H 8.594 8.594 8.588 0.006 RESID 253 (K): N 118.099 118.099 119.739 -1.640 RESID 253 (K): HA 4.053 4.053 4.064 -0.011 RESID 253 (K): C 176.505 176.505 177.234 -0.729 RESID 253 (K): CA 58.822 58.822 58.790 0.032 RESID 253 (K): CB 32.331 32.331 32.059 0.272 RESID 253 (K): H 7.561 7.561 7.661 -0.100 RESID 254 (A): N 119.885 119.885 119.950 -0.065 RESID 254 (A): HA 4.564 4.564 4.489 0.075 RESID 254 (A): C 177.019 177.019 176.704 0.315 RESID 254 (A): CA 51.498 51.498 52.177 -0.679 RESID 254 (A): CB 19.538 19.538 19.767 -0.229 RESID 254 (A): H 7.312 7.312 7.452 -0.140 RESID 255 (L): N 119.729 119.729 118.258 1.471 RESID 255 (L): HA 4.700 4.700 4.771 -0.071 RESID 255 (L): C 177.988 177.988 175.815 2.173 RESID 255 (L): CA 53.270 53.270 52.907 0.363 RESID 255 (L): CB 44.412 44.412 45.378 -0.966 RESID 255 (L): H 7.573 7.573 7.632 -0.059 RESID 256 (R): HA 4.452 4.452 4.235 0.217 RESID 256 (R): C 178.852 178.852 175.521 3.331 RESID 256 (R): CA 55.286 55.286 56.624 -1.338 RESID 256 (R): CB 28.297 28.297 29.453 -1.156 RESID 257 (W): N 131.839 131.839 127.268 4.571 RESID 257 (W): HA 4.428 4.428 4.791 -0.363 RESID 257 (W): C 179.085 179.085 174.616 4.469 RESID 257 (W): CA 59.359 59.359 56.916 2.443 RESID 257 (W): CB 29.381 29.381 31.530 -2.149 RESID 257 (W): H 8.516 8.516 8.221 0.295 RESID 258 (Q): N 124.273 124.273 124.195 0.078 RESID 258 (Q): HA 5.153 5.153 4.238 0.915 RESID 258 (Q): C 180.123 180.123 173.808 6.315 RESID 258 (Q): CA 52.232 52.232 53.643 -1.411 RESID 258 (Q): CB 33.268 33.268 32.005 1.263 RESID 258 (Q): H 7.617 7.617 7.619 -0.002 RESID 259 (C): N 121.865 121.865 119.866 1.999 RESID 259 (C): HA 3.856 3.856 3.848 0.008 RESID 259 (C): C 177.759 177.759 176.391 1.368 RESID 259 (C): CA 57.285 57.285 57.532 -0.247 RESID 259 (C): CB 30.907 30.907 28.470 2.437 RESID 259 (C): H 8.867 8.867 8.045 0.822 RESID 260 (I): N 116.777 116.777 119.676 -2.899 RESID 260 (I): HA 3.658 3.658 3.578 0.080 RESID 260 (I): C 177.086 177.086 175.596 1.490 RESID 260 (I): CA 63.631 63.631 64.276 -0.645 RESID 260 (I): CB 38.314 38.314 38.284 0.030 RESID 260 (I): H 8.394 8.394 8.520 -0.126 RESID 261 (E): N 120.777 120.777 117.387 3.390 RESID 261 (E): HA 4.091 4.091 4.148 -0.057 RESID 261 (E): C 175.124 175.124 177.305 -2.181 RESID 261 (E): CA 58.624 58.624 58.035 0.589 RESID 261 (E): CB 29.914 29.914 29.742 0.172 RESID 261 (E): H 8.004 8.004 7.969 0.035 RESID 262 (C): N 121.331 121.331 117.261 4.070 RESID 262 (C): HA 3.894 3.894 4.442 -0.548 RESID 262 (C): C 178.151 178.151 175.936 2.215 RESID 262 (C): CA 61.122 61.122 58.797 2.325 RESID 262 (C): CB 31.166 31.166 28.334 2.832 RESID 262 (C): H 7.709 7.709 7.461 0.248 RESID 263 (K): N 118.419 118.419 123.375 -4.956 RESID 263 (K): HA 3.388 3.388 4.074 -0.686 RESID 263 (K): C 177.499 177.499 176.364 1.135 RESID 263 (K): CA 57.211 57.211 58.128 -0.917 RESID 263 (K): CB 31.819 31.819 32.152 -0.333 RESID 263 (K): H 7.389 7.389 8.370 -0.981 RESID 264 (T): N 117.564 117.564 114.205 3.359 RESID 264 (T): HA 4.389 4.389 4.719 -0.330 RESID 264 (T): C 180.560 180.560 173.107 7.453 RESID 264 (T): CA 58.624 58.624 59.634 -1.010 RESID 264 (T): CB 71.649 71.649 72.189 -0.540 RESID 264 (T): H 7.894 7.894 8.109 -0.215 RESID 265 (C): N 125.216 125.216 119.429 5.787 RESID 265 (C): HA 3.909 3.909 4.661 -0.752 RESID 265 (C): C 175.325 175.325 176.003 -0.678 RESID 265 (C): CA 58.449 58.449 58.456 -0.007 RESID 265 (C): CB 30.989 30.989 28.032 2.957 RESID 265 (C): H 8.658 8.658 8.299 0.359 RESID 266 (S): N 125.110 125.110 120.702 4.408 RESID 266 (S): HA 4.088 4.088 4.339 -0.251 RESID 266 (S): C 179.926 179.926 175.292 4.634 RESID 266 (S): CA 62.317 62.317 59.546 2.771 RESID 266 (S): CB 64.532 64.532 62.944 1.588 RESID 266 (S): H 8.606 8.606 7.682 0.924 RESID 267 (S): N 117.213 117.213 116.856 0.357 RESID 267 (S): HA 4.789 4.789 4.372 0.417 RESID 267 (S): C 178.673 178.673 176.131 2.542 RESID 267 (S): CA 59.413 59.413 61.729 -2.316 RESID 267 (S): CB 64.262 64.262 63.798 0.464 RESID 267 (S): H 8.711 8.711 7.490 1.221 RESID 268 (C): N 119.141 119.141 116.675 2.466 RESID 268 (C): HA 4.379 4.379 4.741 -0.362 RESID 268 (C): CA 59.273 59.273 58.746 0.527 RESID 268 (C): CB 30.931 30.931 28.604 2.327 RESID 268 (C): H 8.218 8.218 8.056 0.162 RESID 269 (R): N 120.652 120.652 120.933 -0.281 RESID 269 (R): HA 4.103 4.103 4.074 0.029 RESID 269 (R): C 178.452 178.452 174.728 3.724 RESID 269 (R): CA 56.760 56.760 56.951 -0.191 RESID 269 (R): CB 27.905 27.905 27.119 0.786 RESID 269 (R): H 7.933 7.933 8.104 -0.171 RESID 270 (D): N 120.976 120.976 118.543 2.433 RESID 270 (D): HA 4.778 4.778 4.870 -0.092 RESID 270 (D): C 176.416 176.416 175.482 0.934 RESID 270 (D): CA 54.013 54.013 52.796 1.217 RESID 270 (D): CB 42.466 42.466 44.102 -1.636 RESID 270 (D): H 8.327 8.327 8.470 -0.143 RESID 271 (Q): N 123.917 123.917 122.128 1.789 RESID 271 (Q): HA 4.241 4.241 4.476 -0.235 RESID 271 (Q): C 176.734 176.734 177.067 -0.333 RESID 271 (Q): CA 56.684 56.684 56.683 0.001 RESID 271 (Q): CB 29.126 29.126 29.629 -0.503 RESID 271 (Q): H 8.799 8.799 8.714 0.085 RESID 272 (G): N 108.773 108.773 107.873 0.900 RESID 272 (G): C 179.239 179.239 173.725 5.514 RESID 272 (G): CA 45.611 45.611 45.222 0.389 RESID 272 (G): H 8.668 8.668 8.203 0.465 RESID 273 (K): N 120.537 120.537 119.466 1.071 RESID 273 (K): HA 4.752 4.752 4.401 0.351 RESID 273 (K): C 177.129 177.129 178.704 -1.575 RESID 273 (K): CA 55.910 55.910 57.334 -1.424 RESID 273 (K): CB 32.762 32.762 33.122 -0.360 RESID 273 (K): H 7.737 7.737 8.238 -0.501 RESID 274 (N): HA 4.554 4.554 4.563 -0.009 RESID 274 (N): C 178.244 178.244 177.302 0.942 RESID 274 (N): CA 53.598 53.598 55.262 -1.664 RESID 274 (N): CB 38.361 38.361 38.345 0.016 RESID 275 (A): N 125.026 125.026 121.843 3.183 RESID 275 (A): HA 4.346 4.346 4.266 0.080 RESID 275 (A): C 175.867 175.867 179.303 -3.436 RESID 275 (A): CA 52.631 52.631 54.413 -1.782 RESID 275 (A): CB 18.932 18.932 18.241 0.692 RESID 275 (A): H 8.436 8.436 8.362 0.074 RESID 276 (D): N 119.041 119.041 118.239 0.802 RESID 276 (D): HA 4.486 4.486 4.473 0.013 RESID 276 (D): C 177.148 177.148 177.189 -0.041 RESID 276 (D): CA 55.237 55.237 56.481 -1.244 RESID 276 (D): CB 40.461 40.461 40.830 -0.369 RESID 276 (D): H 8.329 8.329 7.837 0.492 RESID 277 (N): N 116.150 116.150 117.501 -1.351 RESID 277 (N): HA 4.708 4.708 4.669 0.039 RESID 277 (N): C 179.306 179.306 174.763 4.543 RESID 277 (N): CA 52.664 52.664 52.769 -0.105 RESID 277 (N): CB 38.477 38.477 38.552 -0.075 RESID 277 (N): H 8.300 8.300 7.646 0.654 RESID 278 (M): N 119.303 119.303 116.216 3.087 RESID 278 (M): HA 4.386 4.386 4.153 0.233 RESID 278 (M): C 179.724 179.724 176.045 3.679 RESID 278 (M): CA 55.470 55.470 56.170 -0.700 RESID 278 (M): CB 34.682 34.682 32.418 2.264 RESID 278 (M): H 7.618 7.618 7.375 0.243 RESID 279 (L): N 125.212 125.212 123.896 1.316 RESID 279 (L): HA 4.102 4.102 3.852 0.250 RESID 279 (L): C 178.970 178.970 176.544 2.426 RESID 279 (L): CA 53.491 53.491 54.461 -0.970 RESID 279 (L): CB 43.629 43.629 42.006 1.623 RESID 279 (L): H 8.360 8.360 8.135 0.225 RESID 280 (F): N 117.908 117.908 120.557 -2.649 RESID 280 (F): HA 5.669 5.669 4.938 0.731 RESID 280 (F): C 177.956 177.956 176.310 1.646 RESID 280 (F): CA 55.228 55.228 55.374 -0.146 RESID 280 (F): CB 40.577 40.577 39.266 1.311 RESID 280 (F): H 8.196 8.196 7.620 0.576 RESID 281 (C): N 125.155 125.155 125.024 0.131 RESID 281 (C): HA 4.776 4.776 4.838 -0.062 RESID 281 (C): C 174.789 174.789 175.920 -1.131 RESID 281 (C): CA 59.909 59.909 58.857 1.052 RESID 281 (C): CB 31.958 31.958 29.781 2.177 RESID 281 (C): H 9.346 9.346 8.723 0.623 RESID 282 (D): N 131.735 131.735 126.458 5.277 RESID 282 (D): HA 4.620 4.620 4.669 -0.049 RESID 282 (D): C 178.276 178.276 176.237 2.039 RESID 282 (D): CA 57.913 57.913 56.522 1.391 RESID 282 (D): CB 42.929 42.929 41.439 1.490 RESID 282 (D): H 9.475 9.475 8.976 0.499 RESID 283 (S): N 116.429 116.429 112.412 4.017 RESID 283 (S): HA 4.612 4.612 4.662 -0.050 RESID 283 (S): C 178.316 178.316 175.109 3.207 RESID 283 (S): CA 59.403 59.403 60.569 -1.166 RESID 283 (S): CB 63.466 63.466 64.790 -1.324 RESID 283 (S): H 9.715 9.715 7.760 1.955 RESID 284 (C): N 118.698 118.698 113.731 4.967 RESID 284 (C): HA 4.647 4.647 4.917 -0.270 RESID 284 (C): C 179.797 179.797 174.128 5.669 RESID 284 (C): CA 58.682 58.682 57.195 1.487 RESID 284 (C): CB 33.336 33.336 29.583 3.753 RESID 284 (C): H 8.070 8.070 7.482 0.588 RESID 285 (D): N 120.561 120.561 120.075 0.486 RESID 285 (D): HA 4.755 4.755 4.541 0.214 RESID 285 (D): C 178.127 178.127 175.135 2.992 RESID 285 (D): CA 57.283 57.283 55.502 1.781 RESID 285 (D): CB 45.137 45.137 40.193 4.944 RESID 285 (D): H 8.112 8.112 8.063 0.049 RESID 286 (R): N 119.824 119.824 118.833 0.991 RESID 286 (R): HA 4.041 4.041 4.528 -0.487 RESID 286 (R): C 177.351 177.351 176.280 1.071 RESID 286 (R): CA 58.666 58.666 56.106 2.559 RESID 286 (R): CB 31.591 31.591 31.742 -0.151 RESID 286 (R): H 8.916 8.916 7.542 1.374 RESID 287 (G): N 106.136 106.136 110.264 -4.128 RESID 287 (G): C 181.046 181.046 172.859 8.187 RESID 287 (G): CA 44.108 44.108 44.668 -0.560 RESID 287 (G): H 9.056 9.056 8.528 0.528 RESID 288 (F): N 119.000 119.000 123.567 -4.567 RESID 288 (F): HA 5.474 5.474 4.718 0.756 RESID 288 (F): C 177.169 177.169 174.775 2.394 RESID 288 (F): CA 56.048 56.048 56.782 -0.734 RESID 288 (F): CB 44.719 44.719 42.905 1.814 RESID 288 (F): H 8.705 8.705 8.919 -0.214 RESID 289 (H): N 122.062 122.062 123.892 -1.830 RESID 289 (H): HA 4.661 4.661 4.420 0.241 RESID 289 (H): C 175.027 175.027 176.731 -1.704 RESID 289 (H): CA 58.441 58.441 57.576 0.865 RESID 289 (H): CB 30.009 30.009 30.531 -0.522 RESID 289 (H): H 8.755 8.755 8.267 0.488 RESID 290 (M): N 124.713 124.713 120.835 3.878 RESID 290 (M): HA 3.849 3.849 3.957 -0.108 RESID 290 (M): C 174.913 174.913 178.280 -3.367 RESID 290 (M): CA 61.039 61.039 59.610 1.429 RESID 290 (M): CB 32.635 32.635 32.858 -0.223 RESID 290 (M): H 8.946 8.946 8.882 0.064 RESID 291 (E): N 115.775 115.775 117.953 -2.178 RESID 291 (E): HA 4.237 4.237 4.187 0.050 RESID 291 (E): C 176.818 176.818 177.816 -0.998 RESID 291 (E): CA 58.340 58.340 58.843 -0.503 RESID 291 (E): CB 28.537 28.537 29.447 -0.910 RESID 291 (E): H 9.868 9.868 8.545 1.323 RESID 292 (C): N 118.568 118.568 116.889 1.679 RESID 292 (C): HA 4.378 4.378 4.533 -0.155 RESID 292 (C): C 177.626 177.626 175.808 1.818 RESID 292 (C): CA 60.264 60.264 59.350 0.914 RESID 292 (C): CB 30.836 30.836 26.664 4.172 RESID 292 (C): H 7.795 7.795 8.280 -0.485 RESID 293 (C): N 119.120 119.120 122.402 -3.282 RESID 293 (C): HA 4.213 4.213 4.399 -0.186 RESID 293 (C): C 181.398 181.398 173.532 7.866 RESID 293 (C): CA 61.151 61.151 61.292 -0.141 RESID 293 (C): CB 29.148 29.148 28.235 0.912 RESID 293 (C): H 6.903 6.903 8.048 -1.145 RESID 294 (D): N 119.087 119.087 126.589 -7.502 RESID 294 (D): HA 4.904 4.904 5.107 -0.203 RESID 294 (D): CA 50.151 50.151 51.433 -1.282 RESID 294 (D): CB 43.224 43.224 43.928 -0.704 RESID 294 (D): H 7.886 7.886 8.426 -0.540 RESID 295 (P): HA 5.148 5.148 4.593 0.555 RESID 295 (P): CA 62.306 62.306 61.575 0.731 RESID 295 (P): CB 32.939 32.939 31.200 1.739 RESID 296 (P): HA 4.203 4.203 4.448 -0.245 RESID 296 (P): C 176.442 176.442 176.707 -0.265 RESID 296 (P): CA 63.385 63.385 63.421 -0.036 RESID 296 (P): CB 32.020 32.020 32.254 -0.234 RESID 297 (L): N 122.426 122.426 124.505 -2.079 RESID 297 (L): HA 4.633 4.633 4.402 0.231 RESID 297 (L): C 176.489 176.489 177.849 -1.360 RESID 297 (L): CA 53.747 53.747 55.077 -1.330 RESID 297 (L): CB 44.388 44.388 42.600 1.788 RESID 297 (L): H 7.748 7.748 8.267 -0.519 RESID 298 (T): HA 4.311 4.311 4.362 -0.051 RESID 298 (T): C 179.279 179.279 174.300 4.979 RESID 298 (T): CA 61.422 61.422 62.557 -1.135 RESID 298 (T): CB 69.485 69.485 69.730 -0.245 RESID 299 (R): N 119.963 119.963 119.051 0.912 RESID 299 (R): HA 4.409 4.409 4.427 -0.018 RESID 299 (R): C 178.617 178.617 174.391 4.226 RESID 299 (R): CA 54.247 54.247 54.976 -0.729 RESID 299 (R): CB 32.795 32.795 31.285 1.510 RESID 299 (R): H 7.386 7.386 7.687 -0.301 RESID 300 (M): N 123.915 123.915 121.808 2.107 RESID 300 (M): HA 4.425 4.425 4.487 -0.062 RESID 300 (M): C 178.876 178.876 174.937 3.939 RESID 300 (M): CA 53.493 53.493 54.117 -0.624 RESID 300 (M): CB 31.377 31.377 32.884 -1.507 RESID 300 (M): H 8.747 8.747 8.456 0.291 RESID 301 (P): HA 4.413 4.413 4.509 -0.096 RESID 301 (P): C 177.053 177.053 176.159 0.894 RESID 301 (P): CA 62.852 62.852 62.610 0.242 RESID 301 (P): CB 32.085 32.085 32.175 -0.090 RESID 302 (K): N 121.496 121.496 125.201 -3.705 RESID 302 (K): HA 4.403 4.403 4.302 0.101 RESID 302 (K): C 176.428 176.428 177.333 -0.905 RESID 302 (K): CA 55.624 55.624 56.468 -0.844 RESID 302 (K): CB 32.934 32.934 32.173 0.761 RESID 302 (K): H 8.439 8.439 8.445 -0.006 RESID 303 (G): N 110.749 110.749 112.927 -2.178 RESID 303 (G): C 180.490 180.490 173.715 6.775 RESID 303 (G): CA 44.422 44.422 44.611 -0.189 RESID 303 (G): H 8.246 8.246 8.308 -0.062 RESID 304 (M): N 120.938 120.938 121.932 -0.994 RESID 304 (M): HA 4.424 4.424 4.767 -0.343 RESID 304 (M): C 177.863 177.863 175.553 2.310 RESID 304 (M): CA 56.367 56.367 55.214 1.153 RESID 304 (M): CB 33.525 33.525 34.228 -0.703 RESID 304 (M): H 8.264 8.264 8.286 -0.022 RESID 305 (W): N 128.836 128.836 126.733 2.103 RESID 305 (W): HA 4.562 4.562 4.961 -0.399 RESID 305 (W): C 180.941 180.941 173.923 7.018 RESID 305 (W): CA 59.611 59.611 56.410 3.200 RESID 305 (W): CB 30.463 30.463 31.752 -1.289 RESID 305 (W): H 9.555 9.555 8.696 0.859 RESID 306 (I): N 126.194 126.194 125.367 0.827 RESID 306 (I): HA 4.768 4.768 4.151 0.617 RESID 306 (I): C 178.370 178.370 174.965 3.405 RESID 306 (I): CA 57.668 57.668 57.655 0.013 RESID 306 (I): CB 39.435 39.435 40.481 -1.046 RESID 306 (I): H 6.871 6.871 7.463 -0.592 RESID 307 (C): N 132.227 132.227 121.024 11.203 RESID 307 (C): HA 3.361 3.361 3.819 -0.458 RESID 307 (C): C 178.670 178.670 175.668 3.002 RESID 307 (C): CA 57.976 57.976 55.779 2.197 RESID 307 (C): CB 34.859 34.859 30.593 4.266 RESID 307 (C): H 9.208 9.208 7.809 1.399 RESID 308 (Q): N 113.729 113.729 120.200 -6.471 RESID 308 (Q): HA 3.946 3.946 3.913 0.033 RESID 308 (Q): C 177.272 177.272 176.356 0.916 RESID 308 (Q): CA 56.675 56.675 58.110 -1.435 RESID 308 (Q): CB 27.957 27.957 28.149 -0.192 RESID 308 (Q): H 7.881 7.881 8.218 -0.337 RESID 309 (I): N 124.882 124.882 119.038 5.844 RESID 309 (I): HA 3.832 3.832 3.920 -0.088 RESID 309 (I): C 175.190 175.190 177.201 -2.011 RESID 309 (I): CA 64.170 64.170 63.013 1.157 RESID 309 (I): CB 37.521 37.521 38.320 -0.799 RESID 309 (I): H 8.785 8.785 7.649 1.136 RESID 310 (C): N 124.112 124.112 117.076 7.036 RESID 310 (C): HA 3.759 3.759 4.424 -0.665 RESID 310 (C): CA 63.763 63.763 59.402 4.361 RESID 310 (C): CB 29.277 29.277 28.635 0.642 RESID 310 (C): H 8.145 8.145 7.367 0.778 RESID 311 (R): N 119.148 119.148 118.762 0.386 RESID 311 (R): HA 4.368 4.368 4.718 -0.350 RESID 311 (R): CA 53.726 53.726 53.809 -0.083 RESID 311 (R): CB 30.758 30.758 31.067 -0.309 RESID 311 (R): H 7.926 7.926 8.029 -0.103 RESID 312 (P): HA 4.479 4.479 4.439 0.040 RESID 312 (P): C 177.008 177.008 176.109 0.899 RESID 312 (P): CA 63.475 63.475 62.707 0.768 RESID 312 (P): CB 31.987 31.987 32.467 -0.480 N HA C CA CB H RESID 208 (I): -0.263 -0.026 4.739 0.096 1.158 -0.168 RESID 209 (C): 3.645 -0.696 0.019 -0.449 2.956 0.402 RESID 210 (S): -0.148 -0.181 4.651 1.088 0.449 0.681 RESID 211 (F): 1.362 -0.298 0.312 0.977 0.254 1.376 RESID 212 (C): 2.636 0.073 2.406 1.044 3.997 0.398 RESID 213 (L): 0.100 0.166 1.180 1.597 -1.493 0.154 RESID 214 (G): 4.546 ----- 5.745 -0.489 ----- 1.532 RESID 215 (T): -6.555 0.204 -0.775 -0.091 2.044 -0.159 RESID 216 (K): 0.525 0.620 -1.768 -2.518 -0.398 0.703 RESID 217 (E): 0.571 -0.080 0.956 0.017 0.332 -0.450 RESID 218 (Q): -0.599 -0.562 7.014 0.173 1.006 -0.406 RESID 219 (N): 4.182 -0.193 -1.117 -0.609 -2.903 0.100 RESID 220 (R): -1.274 0.004 -0.436 0.406 -0.309 -0.600 RESID 221 (E): -0.198 -0.056 3.352 -0.282 1.016 -0.319 RESID 222 (K): -4.070 -0.435 3.825 -0.861 -2.318 0.200 RESID 223 (K): 1.131 0.186 5.873 -0.009 0.880 0.110 RESID 224 (P): ----- -0.237 ----- -0.498 0.042 ----- RESID 225 (E): -0.365 -0.301 5.512 0.757 -0.605 -0.818 RESID 226 (E): -1.120 -0.172 3.294 0.164 -0.290 -0.203 RESID 227 (L): -3.234 -0.040 -1.236 0.502 0.396 -0.093 RESID 228 (I): -2.503 0.357 2.585 -1.354 2.623 -0.076 RESID 229 (S): -5.580 0.848 7.066 -1.486 1.828 0.368 RESID 230 (C): 2.695 -0.215 -0.256 0.965 2.352 0.871 RESID 231 (A): 3.511 -0.211 -0.388 1.560 1.079 0.271 RESID 232 (D): 0.904 0.070 -0.127 1.163 0.797 1.214 RESID 233 (C): 3.517 -0.131 0.479 0.193 2.068 0.618 RESID 234 (G): 1.146 ----- 5.971 1.289 ----- -0.346 RESID 235 (N): -0.051 0.142 2.072 0.673 1.039 1.244 RESID 236 (S): -0.842 0.832 6.430 1.008 0.325 0.309 RESID 237 (G): 0.342 ----- 7.973 -0.511 ----- 1.366 RESID 238 (H): 2.555 0.326 4.060 0.094 1.392 0.885 RESID 239 (P): ----- -0.182 ----- 0.472 -0.453 ----- RESID 240 (S): -0.988 -0.136 -1.858 -0.170 ----- 1.067 RESID 241 (C): 6.994 -0.341 1.396 2.254 2.687 -1.228 RESID 242 (L): 2.774 -0.769 2.702 0.880 -1.018 -0.058 RESID 243 (K): -3.403 -0.302 1.543 -0.149 -1.011 -0.162 RESID 244 (F): -1.037 0.263 0.731 -2.689 -2.214 -0.804 RESID 245 (S): 2.571 -0.051 5.481 0.517 -1.623 0.040 RESID 246 (P): ----- 0.073 -2.810 0.250 0.054 ----- RESID 247 (E): -0.700 -0.172 -4.383 0.825 0.014 -0.115 RESID 248 (L): 1.029 -0.494 -3.606 0.451 0.032 -0.141 RESID 249 (T): -0.819 0.240 1.386 0.561 -0.567 -0.711 RESID 250 (V): -2.437 -0.297 -2.815 1.247 1.011 -0.344 RESID 251 (R): -1.310 -0.106 -5.931 0.146 -0.449 -0.655 RESID 252 (V): -4.057 -0.095 -3.097 -0.551 -0.047 0.006 RESID 253 (K): -1.640 -0.011 -0.729 0.032 0.272 -0.100 RESID 254 (A): -0.065 0.075 0.315 -0.679 -0.229 -0.140 RESID 255 (L): 1.471 -0.071 2.173 0.363 -0.966 -0.059 RESID 256 (R): ----- 0.217 3.331 -1.338 -1.156 ----- RESID 257 (W): 4.571 -0.363 4.469 2.443 -2.149 0.295 RESID 258 (Q): 0.078 0.915 6.315 -1.411 1.263 -0.002 RESID 259 (C): 1.999 0.008 1.368 -0.247 2.437 0.822 RESID 260 (I): -2.899 0.080 1.490 -0.645 0.030 -0.126 RESID 261 (E): 3.390 -0.057 -2.181 0.589 0.172 0.035 RESID 262 (C): 4.070 -0.548 2.215 2.325 2.832 0.248 RESID 263 (K): -4.956 -0.686 1.135 -0.917 -0.333 -0.981 RESID 264 (T): 3.359 -0.330 7.453 -1.010 -0.540 -0.215 RESID 265 (C): 5.787 -0.752 -0.678 -0.007 2.957 0.359 RESID 266 (S): 4.408 -0.251 4.634 2.771 1.588 0.924 RESID 267 (S): 0.357 0.417 2.542 -2.316 0.464 1.221 RESID 268 (C): 2.466 -0.362 ----- 0.527 2.327 0.162 RESID 269 (R): -0.281 0.029 3.724 -0.191 0.786 -0.171 RESID 270 (D): 2.433 -0.092 0.934 1.217 -1.636 -0.143 RESID 271 (Q): 1.789 -0.235 -0.333 0.001 -0.503 0.085 RESID 272 (G): 0.900 ----- 5.514 0.389 ----- 0.465 RESID 273 (K): 1.071 0.351 -1.575 -1.424 -0.360 -0.501 RESID 274 (N): ----- -0.009 0.942 -1.664 0.016 ----- RESID 275 (A): 3.183 0.080 -3.436 -1.782 0.692 0.074 RESID 276 (D): 0.802 0.013 -0.041 -1.244 -0.369 0.492 RESID 277 (N): -1.351 0.039 4.543 -0.105 -0.075 0.654 RESID 278 (M): 3.087 0.233 3.679 -0.700 2.264 0.243 RESID 279 (L): 1.316 0.250 2.426 -0.970 1.623 0.225 RESID 280 (F): -2.649 0.731 1.646 -0.146 1.311 0.576 RESID 281 (C): 0.131 -0.062 -1.131 1.052 2.177 0.623 RESID 282 (D): 5.277 -0.049 2.039 1.391 1.490 0.499 RESID 283 (S): 4.017 -0.050 3.207 -1.166 -1.324 1.955 RESID 284 (C): 4.967 -0.270 5.669 1.487 3.753 0.588 RESID 285 (D): 0.486 0.214 2.992 1.781 4.944 0.049 RESID 286 (R): 0.991 -0.487 1.071 2.559 -0.151 1.374 RESID 287 (G): -4.128 ----- 8.187 -0.560 ----- 0.528 RESID 288 (F): -4.567 0.756 2.394 -0.734 1.814 -0.214 RESID 289 (H): -1.830 0.241 -1.704 0.865 -0.522 0.488 RESID 290 (M): 3.878 -0.108 -3.367 1.429 -0.223 0.064 RESID 291 (E): -2.178 0.050 -0.998 -0.503 -0.910 1.323 RESID 292 (C): 1.679 -0.155 1.818 0.914 4.172 -0.485 RESID 293 (C): -3.282 -0.186 7.866 -0.141 0.912 -1.145 RESID 294 (D): -7.502 -0.203 ----- -1.282 -0.704 -0.540 RESID 295 (P): ----- 0.555 ----- 0.731 1.739 ----- RESID 296 (P): ----- -0.245 -0.265 -0.036 -0.234 ----- RESID 297 (L): -2.079 0.231 -1.360 -1.330 1.788 -0.519 RESID 298 (T): ----- -0.051 4.979 -1.135 -0.245 ----- RESID 299 (R): 0.912 -0.018 4.226 -0.729 1.510 -0.301 RESID 300 (M): 2.107 -0.062 3.939 -0.624 -1.507 0.291 RESID 301 (P): ----- -0.096 0.894 0.242 -0.090 ----- RESID 302 (K): -3.705 0.101 -0.905 -0.844 0.761 -0.006 RESID 303 (G): -2.178 ----- 6.775 -0.189 ----- -0.062 RESID 304 (M): -0.994 -0.343 2.310 1.153 -0.703 -0.022 RESID 305 (W): 2.103 -0.399 7.018 3.200 -1.289 0.859 RESID 306 (I): 0.827 0.617 3.405 0.013 -1.046 -0.592 RESID 307 (C): 11.203 -0.458 3.002 2.197 4.266 1.399 RESID 308 (Q): -6.471 0.033 0.916 -1.435 -0.192 -0.337 RESID 309 (I): 5.844 -0.088 -2.011 1.157 -0.799 1.136 RESID 310 (C): 7.036 -0.665 ----- 4.361 0.642 0.778 RESID 311 (R): 0.386 -0.350 ----- -0.083 -0.309 -0.103 RESID 312 (P): ----- 0.040 0.899 0.768 -0.480 ----- DATA CS_STAT_INFO N RMS: 3.256 ppm Count: 95 Average Difference: -0.535 +/- 3.229 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 112 Average Difference: 0.031 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 3.605 ppm Count: 99 Average Difference: -1.864 +/- 3.102 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 106 Average Difference: -0.167 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.598 ppm Count: 99 Average Difference: -0.493 +/- 1.528 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 95 Average Difference: -0.191 +/- 0.634 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.607 -0.197 RESID 207 (P): C 178.375 178.375 175.502 2.873 RESID 207 (P): CA 63.767 63.767 62.916 0.851 RESID 207 (P): CB 30.886 30.886 29.818 1.068 RESID 208 (I): N 117.219 117.219 116.292 0.927 RESID 208 (I): HA 4.536 4.536 4.579 -0.043 RESID 208 (I): C 179.146 179.146 173.829 5.317 RESID 208 (I): CA 58.339 58.339 58.361 -0.022 RESID 208 (I): CB 42.331 42.331 41.392 0.939 RESID 208 (I): H 7.432 7.432 7.748 -0.316 RESID 209 (C): N 125.214 125.214 119.862 5.352 RESID 209 (C): HA 3.977 3.977 5.155 -1.178 RESID 209 (C): C 176.563 176.563 176.143 0.420 RESID 209 (C): CA 57.732 57.732 57.456 0.276 RESID 209 (C): CB 30.994 30.994 28.618 2.376 RESID 209 (C): H 8.649 8.649 8.199 0.450 RESID 210 (S): N 125.162 125.162 123.659 1.503 RESID 210 (S): HA 4.033 4.033 4.282 -0.249 RESID 210 (S): C 179.627 179.627 174.696 4.931 RESID 210 (S): CA 61.188 61.188 60.675 0.513 RESID 210 (S): CB 63.246 63.246 63.004 0.242 RESID 210 (S): H 9.038 9.038 8.714 0.324 RESID 211 (F): N 120.857 120.857 119.640 1.217 RESID 211 (F): HA 4.402 4.402 4.649 -0.247 RESID 211 (F): C 176.944 176.944 176.635 0.309 RESID 211 (F): CA 60.438 60.438 59.422 1.016 RESID 211 (F): CB 40.057 40.057 39.673 0.384 RESID 211 (F): H 8.909 8.909 8.006 0.903 RESID 212 (C): N 116.889 116.889 114.480 2.409 RESID 212 (C): HA 4.950 4.950 4.951 -0.001 RESID 212 (C): C 177.348 177.348 175.165 2.183 RESID 212 (C): CA 58.542 58.542 57.699 0.843 RESID 212 (C): CB 32.484 32.484 29.413 3.071 RESID 212 (C): H 8.193 8.193 7.849 0.344 RESID 213 (L): N 119.860 119.860 119.840 0.020 RESID 213 (L): HA 4.291 4.291 4.156 0.135 RESID 213 (L): C 177.769 177.769 176.441 1.328 RESID 213 (L): CA 57.071 57.071 55.674 1.397 RESID 213 (L): CB 38.065 38.065 39.609 -1.544 RESID 213 (L): H 8.078 8.078 7.981 0.097 RESID 214 (G): N 110.164 110.164 104.946 5.218 RESID 214 (G): C 179.682 179.682 173.945 5.737 RESID 214 (G): CA 43.393 43.393 43.650 -0.257 RESID 214 (G): H 9.083 9.083 7.538 1.545 RESID 215 (T): N 107.402 107.402 112.816 -5.414 RESID 215 (T): HA 4.911 4.911 4.546 0.365 RESID 215 (T): C 175.798 175.798 176.620 -0.822 RESID 215 (T): CA 60.287 60.287 60.871 -0.584 RESID 215 (T): CB 72.952 72.952 70.900 2.052 RESID 215 (T): H 7.886 7.886 8.112 -0.226 RESID 216 (K): N 120.544 120.544 118.907 1.637 RESID 216 (K): HA 4.940 4.940 4.351 0.589 RESID 216 (K): C 176.739 176.739 178.361 -1.622 RESID 216 (K): CA 57.260 57.260 59.522 -2.262 RESID 216 (K): CB 31.418 31.418 31.667 -0.249 RESID 216 (K): H 9.323 9.323 8.892 0.431 RESID 217 (E): N 117.960 117.960 117.306 0.654 RESID 217 (E): HA 4.178 4.178 4.214 -0.036 RESID 217 (E): C 177.263 177.263 176.904 0.359 RESID 217 (E): CA 57.289 57.289 57.073 0.216 RESID 217 (E): CB 30.212 30.212 29.908 0.304 RESID 217 (E): H 8.030 8.030 7.762 0.268 RESID 218 (Q): N 117.536 117.536 118.276 -0.740 RESID 218 (Q): HA 3.930 3.930 4.519 -0.589 RESID 218 (Q): C 180.738 180.738 173.657 7.081 RESID 218 (Q): CA 55.303 55.303 55.305 -0.002 RESID 218 (Q): CB 32.489 32.489 31.192 1.297 RESID 218 (Q): H 7.298 7.298 7.883 -0.585 RESID 219 (N): N 124.282 124.282 120.840 3.442 RESID 219 (N): HA 4.116 4.116 4.430 -0.314 RESID 219 (N): C 175.692 175.692 176.999 -1.307 RESID 219 (N): CA 51.233 51.233 51.260 -0.027 RESID 219 (N): CB 36.346 36.346 39.960 -3.614 RESID 219 (N): H 8.693 8.693 8.277 0.416 RESID 220 (R): N 119.114 119.114 120.384 -1.270 RESID 220 (R): HA 3.984 3.984 3.999 -0.015 RESID 220 (R): C 175.619 175.619 176.334 -0.715 RESID 220 (R): CA 59.703 59.703 59.319 0.384 RESID 220 (R): CB 29.998 29.998 30.374 -0.376 RESID 220 (R): H 8.074 8.074 8.783 -0.709 RESID 221 (E): N 116.768 116.768 117.020 -0.252 RESID 221 (E): HA 4.330 4.330 4.384 -0.054 RESID 221 (E): C 178.806 178.806 175.504 3.302 RESID 221 (E): CA 55.302 55.302 55.574 -0.272 RESID 221 (E): CB 29.462 29.462 28.413 1.049 RESID 221 (E): H 7.479 7.479 7.803 -0.324 RESID 222 (K): N 113.528 113.528 116.586 -3.058 RESID 222 (K): HA 3.504 3.504 3.791 -0.287 RESID 222 (K): C 178.780 178.780 175.048 3.732 RESID 222 (K): CA 56.933 56.933 57.555 -0.622 RESID 222 (K): CB 28.448 28.448 30.412 -1.964 RESID 222 (K): H 8.141 8.141 8.000 0.141 RESID 223 (K): N 118.859 118.859 119.723 -0.864 RESID 223 (K): HA 4.772 4.772 4.566 0.206 RESID 223 (K): C 180.241 180.241 174.400 5.841 RESID 223 (K): CA 53.025 53.025 53.022 0.003 RESID 223 (K): CB 33.783 33.783 34.707 -0.924 RESID 223 (K): H 7.704 7.704 7.767 -0.063 RESID 224 (P): HA 4.170 4.170 4.810 -0.640 RESID 224 (P): CA 63.143 63.143 62.529 0.614 RESID 224 (P): CB 31.879 31.879 32.240 -0.361 RESID 225 (E): N 124.417 124.417 123.325 1.092 RESID 225 (E): HA 4.099 4.099 4.450 -0.351 RESID 225 (E): C 180.423 180.423 174.379 6.044 RESID 225 (E): CA 56.664 56.664 55.509 1.155 RESID 225 (E): CB 31.525 31.525 33.026 -1.501 RESID 225 (E): H 8.153 8.153 9.011 -0.858 RESID 226 (E): N 124.253 124.253 123.549 0.704 RESID 226 (E): HA 4.095 4.095 4.174 -0.079 RESID 226 (E): C 178.924 178.924 175.074 3.850 RESID 226 (E): CA 56.785 56.785 57.460 -0.675 RESID 226 (E): CB 30.105 30.105 30.451 -0.346 RESID 226 (E): H 8.331 8.331 8.568 -0.237 RESID 227 (L): N 116.619 116.619 122.329 -5.710 RESID 227 (L): HA 4.407 4.407 4.321 0.086 RESID 227 (L): C 175.875 175.875 176.410 -0.535 RESID 227 (L): CA 53.774 53.774 53.426 0.348 RESID 227 (L): CB 43.487 43.487 44.461 -0.974 RESID 227 (L): H 8.134 8.134 8.302 -0.168 RESID 228 (I): N 121.137 121.137 124.201 -3.064 RESID 228 (I): HA 4.328 4.328 4.200 0.128 RESID 228 (I): C 178.208 178.208 174.914 3.294 RESID 228 (I): CA 59.563 59.563 60.401 -0.838 RESID 228 (I): CB 38.786 38.786 36.861 1.925 RESID 228 (I): H 8.532 8.532 7.962 0.570 RESID 229 (S): N 118.669 118.669 123.028 -4.359 RESID 229 (S): HA 5.441 5.441 4.916 0.525 RESID 229 (S): C 180.829 180.829 174.542 6.287 RESID 229 (S): CA 57.125 57.125 57.277 -0.152 RESID 229 (S): CB 65.532 65.532 64.061 1.472 RESID 229 (S): H 8.551 8.551 8.299 0.252 RESID 230 (C): N 127.734 127.734 124.787 2.947 RESID 230 (C): HA 4.395 4.395 4.698 -0.303 RESID 230 (C): C 175.619 175.619 177.107 -1.488 RESID 230 (C): CA 59.416 59.416 59.119 0.297 RESID 230 (C): CB 30.642 30.642 27.808 2.834 RESID 230 (C): H 9.173 9.173 8.437 0.736 RESID 231 (A): N 134.201 134.201 130.774 3.427 RESID 231 (A): HA 4.107 4.107 4.220 -0.113 RESID 231 (A): C 176.556 176.556 177.042 -0.486 RESID 231 (A): CA 54.665 54.665 53.995 0.670 RESID 231 (A): CB 19.545 19.545 18.154 1.391 RESID 231 (A): H 9.264 9.264 8.972 0.292 RESID 232 (D): N 118.648 118.648 116.111 2.537 RESID 232 (D): HA 4.833 4.833 4.800 0.033 RESID 232 (D): C 176.623 176.623 176.360 0.263 RESID 232 (D): CA 56.777 56.777 55.596 1.181 RESID 232 (D): CB 43.468 43.468 42.748 0.720 RESID 232 (D): H 8.878 8.878 7.847 1.031 RESID 233 (C): N 119.116 119.116 117.831 1.285 RESID 233 (C): HA 4.907 4.907 4.910 -0.003 RESID 233 (C): C 176.778 176.778 175.749 1.029 RESID 233 (C): CA 59.007 59.007 58.169 0.838 RESID 233 (C): CB 32.707 32.707 30.001 2.706 RESID 233 (C): H 8.462 8.462 7.730 0.732 RESID 234 (G): N 111.890 111.890 107.476 4.414 RESID 234 (G): C 180.408 180.408 173.448 6.960 RESID 234 (G): CA 46.126 46.126 45.449 0.677 RESID 234 (G): H 7.611 7.611 8.239 -0.628 RESID 235 (N): N 122.613 122.613 120.432 2.181 RESID 235 (N): HA 4.658 4.658 4.584 0.074 RESID 235 (N): C 177.177 177.177 174.940 2.237 RESID 235 (N): CA 54.845 54.845 53.751 1.094 RESID 235 (N): CB 39.021 39.021 37.997 1.024 RESID 235 (N): H 9.045 9.045 8.009 1.036 RESID 236 (S): N 118.377 118.377 119.423 -1.046 RESID 236 (S): HA 6.012 6.012 4.888 1.124 RESID 236 (S): C 180.053 180.053 174.308 5.745 RESID 236 (S): CA 57.368 57.368 58.261 -0.893 RESID 236 (S): CB 66.815 66.815 65.441 1.374 RESID 236 (S): H 8.878 8.878 8.031 0.847 RESID 237 (G): N 106.459 106.459 107.798 -1.339 RESID 237 (G): C 180.702 180.702 172.645 8.057 RESID 237 (G): CA 44.835 44.835 44.880 -0.045 RESID 237 (G): H 8.899 8.899 7.549 1.350 RESID 238 (H): N 124.158 124.158 124.211 -0.053 RESID 238 (H): HA 4.979 4.979 4.662 0.317 RESID 238 (H): C 178.842 178.842 174.748 4.094 RESID 238 (H): CA 56.387 56.387 55.762 0.625 RESID 238 (H): CB 30.567 30.567 29.325 1.242 RESID 238 (H): H 8.758 8.758 7.646 1.112 RESID 239 (P): HA 3.645 3.645 3.816 -0.171 RESID 239 (P): CA 66.598 66.598 66.207 0.391 RESID 239 (P): CB 31.311 31.311 31.789 -0.478 RESID 240 (S): N 112.141 112.141 113.778 -1.637 RESID 240 (S): HA 4.080 4.080 4.175 -0.095 RESID 240 (S): C 174.410 174.410 176.226 -1.816 RESID 240 (S): CA 61.053 61.053 62.013 -0.960 RESID 240 (S): H 9.455 9.455 8.053 1.402 RESID 241 (C): N 125.662 125.662 119.391 6.271 RESID 241 (C): HA 3.916 3.916 4.132 -0.216 RESID 241 (C): C 177.170 177.170 175.657 1.513 RESID 241 (C): CA 63.436 63.436 61.288 2.148 RESID 241 (C): CB 29.452 29.452 26.594 2.858 RESID 241 (C): H 7.098 7.098 8.068 -0.970 RESID 242 (L): N 119.600 119.600 117.010 2.590 RESID 242 (L): HA 3.254 3.254 3.773 -0.519 RESID 242 (L): C 178.690 178.690 176.211 2.479 RESID 242 (L): CA 55.586 55.586 55.135 0.451 RESID 242 (L): CB 41.140 41.140 42.044 -0.904 RESID 242 (L): H 7.540 7.540 7.868 -0.328 RESID 243 (K): N 111.997 111.997 114.509 -2.512 RESID 243 (K): HA 3.681 3.681 3.988 -0.307 RESID 243 (K): C 177.204 177.204 175.631 1.573 RESID 243 (K): CA 56.885 56.885 57.016 -0.131 RESID 243 (K): CB 28.150 28.150 29.005 -0.855 RESID 243 (K): H 7.341 7.341 7.530 -0.189 RESID 244 (F): N 118.379 118.379 119.611 -1.232 RESID 244 (F): HA 4.912 4.912 4.586 0.326 RESID 244 (F): C 176.599 176.599 176.345 0.254 RESID 244 (F): CA 53.419 53.419 55.932 -2.513 RESID 244 (F): CB 38.367 38.367 40.089 -1.722 RESID 244 (F): H 7.799 7.799 8.762 -0.963 RESID 245 (S): N 120.314 120.314 118.053 2.261 RESID 245 (S): HA 4.694 4.694 4.753 -0.059 RESID 245 (S): C 179.449 179.449 174.051 5.398 RESID 245 (S): CA 56.382 56.382 57.137 -0.755 RESID 245 (S): CB 62.474 62.474 63.861 -1.387 RESID 245 (S): H 8.507 8.507 8.365 0.142 RESID 246 (P): HA 4.237 4.237 4.229 0.008 RESID 246 (P): C 175.720 175.720 178.712 -2.992 RESID 246 (P): CA 66.068 66.068 66.206 -0.138 RESID 246 (P): CB 31.676 31.676 31.972 -0.296 RESID 247 (E): N 116.661 116.661 118.012 -1.351 RESID 247 (E): HA 3.947 3.947 4.096 -0.149 RESID 247 (E): C 174.525 174.525 178.237 -3.712 RESID 247 (E): CA 60.126 60.126 59.433 0.693 RESID 247 (E): CB 28.702 28.702 29.016 -0.314 RESID 247 (E): H 8.670 8.670 8.600 0.070 RESID 248 (L): N 123.718 123.718 119.980 3.738 RESID 248 (L): HA 4.034 4.034 4.442 -0.408 RESID 248 (L): C 175.452 175.452 178.840 -3.388 RESID 248 (L): CA 57.924 57.924 57.299 0.625 RESID 248 (L): CB 41.611 41.611 41.435 0.176 RESID 248 (L): H 7.775 7.775 7.909 -0.134 RESID 249 (T): N 115.509 115.509 116.054 -0.545 RESID 249 (T): HA 4.284 4.284 4.084 0.200 RESID 249 (T): C 178.469 178.469 177.145 1.324 RESID 249 (T): CA 68.032 68.032 67.549 0.483 RESID 249 (T): CB 67.965 67.965 68.610 -0.645 RESID 249 (T): H 8.117 8.117 8.714 -0.597 RESID 250 (V): N 117.059 117.059 120.617 -3.558 RESID 250 (V): HA 3.495 3.495 3.773 -0.278 RESID 250 (V): C 175.032 175.032 177.482 -2.450 RESID 250 (V): CA 66.232 66.232 66.020 0.212 RESID 250 (V): CB 31.938 31.938 31.676 0.262 RESID 250 (V): H 7.192 7.192 7.503 -0.311 RESID 251 (R): N 119.052 119.052 120.322 -1.270 RESID 251 (R): HA 4.032 4.032 4.127 -0.095 RESID 251 (R): C 173.623 173.623 179.255 -5.632 RESID 251 (R): CA 59.080 59.080 58.988 0.092 RESID 251 (R): CB 29.660 29.660 30.041 -0.381 RESID 251 (R): H 7.274 7.274 7.971 -0.697 RESID 252 (V): N 115.485 115.485 118.947 -3.462 RESID 252 (V): HA 3.788 3.788 3.898 -0.110 RESID 252 (V): C 175.012 175.012 178.096 -3.084 RESID 252 (V): CA 65.351 65.351 65.917 -0.566 RESID 252 (V): CB 31.125 31.125 31.166 -0.041 RESID 252 (V): H 8.594 8.594 8.552 0.042 RESID 253 (K): N 118.099 118.099 119.696 -1.597 RESID 253 (K): HA 4.053 4.053 4.084 -0.031 RESID 253 (K): C 176.505 176.505 177.160 -0.655 RESID 253 (K): CA 58.822 58.822 58.720 0.102 RESID 253 (K): CB 32.331 32.331 32.108 0.223 RESID 253 (K): H 7.561 7.561 7.616 -0.055 RESID 254 (A): N 119.885 119.885 119.953 -0.068 RESID 254 (A): HA 4.564 4.564 4.493 0.071 RESID 254 (A): C 177.019 177.019 176.699 0.320 RESID 254 (A): CA 51.498 51.498 52.176 -0.678 RESID 254 (A): CB 19.538 19.538 19.786 -0.248 RESID 254 (A): H 7.312 7.312 7.465 -0.153 RESID 255 (L): N 119.729 119.729 118.395 1.334 RESID 255 (L): HA 4.700 4.700 4.747 -0.047 RESID 255 (L): C 177.988 177.988 176.005 1.983 RESID 255 (L): CA 53.270 53.270 52.853 0.417 RESID 255 (L): CB 44.412 44.412 45.533 -1.121 RESID 255 (L): H 7.573 7.573 7.616 -0.043 RESID 256 (R): HA 4.452 4.452 4.248 0.204 RESID 256 (R): C 178.852 178.852 175.445 3.407 RESID 256 (R): CA 55.286 55.286 56.519 -1.233 RESID 256 (R): CB 28.297 28.297 30.067 -1.770 RESID 257 (W): N 131.839 131.839 127.989 3.850 RESID 257 (W): HA 4.428 4.428 4.801 -0.373 RESID 257 (W): C 179.085 179.085 174.638 4.447 RESID 257 (W): CA 59.359 59.359 56.778 2.581 RESID 257 (W): CB 29.381 29.381 31.490 -2.109 RESID 257 (W): H 8.516 8.516 8.459 0.057 RESID 258 (Q): N 124.273 124.273 123.937 0.336 RESID 258 (Q): HA 5.153 5.153 4.332 0.821 RESID 258 (Q): C 180.123 180.123 173.822 6.301 RESID 258 (Q): CA 52.232 52.232 53.508 -1.276 RESID 258 (Q): CB 33.268 33.268 32.335 0.933 RESID 258 (Q): H 7.617 7.617 7.557 0.060 RESID 259 (C): N 121.865 121.865 118.541 3.324 RESID 259 (C): HA 3.856 3.856 3.854 0.002 RESID 259 (C): C 177.759 177.759 176.237 1.522 RESID 259 (C): CA 57.285 57.285 58.501 -1.216 RESID 259 (C): CB 30.907 30.907 28.267 2.640 RESID 259 (C): H 8.867 8.867 8.074 0.793 RESID 260 (I): N 116.777 116.777 119.086 -2.309 RESID 260 (I): HA 3.658 3.658 3.658 -0.000 RESID 260 (I): C 177.086 177.086 175.471 1.615 RESID 260 (I): CA 63.631 63.631 64.308 -0.677 RESID 260 (I): CB 38.314 38.314 38.393 -0.079 RESID 260 (I): H 8.394 8.394 8.410 -0.016 RESID 261 (E): N 120.777 120.777 116.459 4.318 RESID 261 (E): HA 4.091 4.091 4.270 -0.179 RESID 261 (E): C 175.124 175.124 176.334 -1.210 RESID 261 (E): CA 58.624 58.624 57.413 1.211 RESID 261 (E): CB 29.914 29.914 29.744 0.170 RESID 261 (E): H 8.004 8.004 7.696 0.308 RESID 262 (C): N 121.331 121.331 116.587 4.744 RESID 262 (C): HA 3.894 3.894 4.489 -0.595 RESID 262 (C): C 178.151 178.151 175.066 3.085 RESID 262 (C): CA 61.122 61.122 58.591 2.531 RESID 262 (C): CB 31.166 31.166 28.224 2.942 RESID 262 (C): H 7.709 7.709 7.468 0.241 RESID 263 (K): N 118.419 118.419 122.249 -3.830 RESID 263 (K): HA 3.388 3.388 3.996 -0.608 RESID 263 (K): C 177.499 177.499 176.332 1.167 RESID 263 (K): CA 57.211 57.211 57.317 -0.106 RESID 263 (K): CB 31.819 31.819 32.986 -1.167 RESID 263 (K): H 7.389 7.389 8.232 -0.843 RESID 264 (T): N 117.564 117.564 115.669 1.895 RESID 264 (T): HA 4.389 4.389 4.465 -0.076 RESID 264 (T): C 180.560 180.560 173.182 7.378 RESID 264 (T): CA 58.624 58.624 60.244 -1.620 RESID 264 (T): CB 71.649 71.649 71.812 -0.163 RESID 264 (T): H 7.894 7.894 7.778 0.116 RESID 265 (C): N 125.216 125.216 119.364 5.852 RESID 265 (C): HA 3.909 3.909 4.729 -0.820 RESID 265 (C): C 175.325 175.325 175.992 -0.667 RESID 265 (C): CA 58.449 58.449 58.238 0.211 RESID 265 (C): CB 30.989 30.989 27.745 3.244 RESID 265 (C): H 8.658 8.658 7.963 0.695 RESID 266 (S): N 125.110 125.110 120.673 4.437 RESID 266 (S): HA 4.088 4.088 4.312 -0.224 RESID 266 (S): C 179.926 179.926 175.384 4.542 RESID 266 (S): CA 62.317 62.317 59.652 2.665 RESID 266 (S): CB 64.532 64.532 63.057 1.475 RESID 266 (S): H 8.606 8.606 7.666 0.940 RESID 267 (S): N 117.213 117.213 116.922 0.291 RESID 267 (S): HA 4.789 4.789 4.441 0.348 RESID 267 (S): C 178.673 178.673 175.988 2.685 RESID 267 (S): CA 59.413 59.413 61.304 -1.891 RESID 267 (S): CB 64.262 64.262 63.698 0.564 RESID 267 (S): H 8.711 8.711 7.604 1.107 RESID 268 (C): N 119.141 119.141 115.575 3.566 RESID 268 (C): HA 4.379 4.379 4.708 -0.329 RESID 268 (C): CA 59.273 59.273 58.624 0.649 RESID 268 (C): CB 30.931 30.931 29.107 1.824 RESID 268 (C): H 8.218 8.218 8.033 0.185 RESID 269 (R): N 120.652 120.652 120.719 -0.067 RESID 269 (R): HA 4.103 4.103 4.165 -0.062 RESID 269 (R): C 178.452 178.452 174.407 4.045 RESID 269 (R): CA 56.760 56.760 56.827 -0.067 RESID 269 (R): CB 27.905 27.905 27.526 0.379 RESID 269 (R): H 7.933 7.933 8.213 -0.280 RESID 270 (D): N 120.976 120.976 119.484 1.492 RESID 270 (D): HA 4.778 4.778 4.851 -0.073 RESID 270 (D): C 176.416 176.416 174.579 1.837 RESID 270 (D): CA 54.013 54.013 53.529 0.484 RESID 270 (D): CB 42.466 42.466 43.975 -1.509 RESID 270 (D): H 8.327 8.327 8.225 0.102 RESID 271 (Q): N 123.917 123.917 118.780 5.137 RESID 271 (Q): HA 4.241 4.241 4.659 -0.418 RESID 271 (Q): C 176.734 176.734 175.733 1.001 RESID 271 (Q): CA 56.684 56.684 54.419 2.265 RESID 271 (Q): CB 29.126 29.126 32.520 -3.394 RESID 271 (Q): H 8.799 8.799 8.523 0.276 RESID 272 (G): N 108.773 108.773 107.679 1.094 RESID 272 (G): C 179.239 179.239 175.117 4.122 RESID 272 (G): CA 45.611 45.611 44.584 1.027 RESID 272 (G): H 8.668 8.668 8.206 0.462 RESID 273 (K): N 120.537 120.537 119.506 1.031 RESID 273 (K): HA 4.752 4.752 4.287 0.465 RESID 273 (K): C 177.129 177.129 178.639 -1.510 RESID 273 (K): CA 55.910 55.910 58.275 -2.365 RESID 273 (K): CB 32.762 32.762 32.148 0.614 RESID 273 (K): H 7.737 7.737 8.526 -0.789 RESID 274 (N): HA 4.554 4.554 4.587 -0.033 RESID 274 (N): C 178.244 178.244 176.083 2.161 RESID 274 (N): CA 53.598 53.598 55.694 -2.096 RESID 274 (N): CB 38.361 38.361 38.463 -0.102 RESID 275 (A): N 125.026 125.026 119.240 5.786 RESID 275 (A): HA 4.346 4.346 4.715 -0.369 RESID 275 (A): C 175.867 175.867 177.629 -1.762 RESID 275 (A): CA 52.631 52.631 52.166 0.465 RESID 275 (A): CB 18.932 18.932 18.482 0.450 RESID 275 (A): H 8.436 8.436 7.506 0.930 RESID 276 (D): N 119.041 119.041 119.547 -0.506 RESID 276 (D): HA 4.486 4.486 4.666 -0.180 RESID 276 (D): C 177.148 177.148 177.047 0.101 RESID 276 (D): CA 55.237 55.237 56.021 -0.784 RESID 276 (D): CB 40.461 40.461 41.285 -0.824 RESID 276 (D): H 8.329 8.329 7.724 0.605 RESID 277 (N): N 116.150 116.150 117.249 -1.099 RESID 277 (N): HA 4.708 4.708 4.781 -0.073 RESID 277 (N): C 179.306 179.306 173.953 5.353 RESID 277 (N): CA 52.664 52.664 52.816 -0.151 RESID 277 (N): CB 38.477 38.477 38.964 -0.486 RESID 277 (N): H 8.300 8.300 7.952 0.348 RESID 278 (M): N 119.303 119.303 117.483 1.820 RESID 278 (M): HA 4.386 4.386 4.226 0.160 RESID 278 (M): C 179.724 179.724 175.856 3.868 RESID 278 (M): CA 55.470 55.470 55.553 -0.083 RESID 278 (M): CB 34.682 34.682 32.791 1.891 RESID 278 (M): H 7.618 7.618 7.088 0.530 RESID 279 (L): N 125.212 125.212 124.268 0.944 RESID 279 (L): HA 4.102 4.102 3.971 0.131 RESID 279 (L): C 178.970 178.970 175.747 3.223 RESID 279 (L): CA 53.491 53.491 55.094 -1.603 RESID 279 (L): CB 43.629 43.629 42.447 1.182 RESID 279 (L): H 8.360 8.360 8.426 -0.066 RESID 280 (F): N 117.908 117.908 121.127 -3.219 RESID 280 (F): HA 5.669 5.669 4.915 0.754 RESID 280 (F): C 177.956 177.956 175.755 2.201 RESID 280 (F): CA 55.228 55.228 55.132 0.096 RESID 280 (F): CB 40.577 40.577 39.624 0.953 RESID 280 (F): H 8.196 8.196 8.020 0.176 RESID 281 (C): N 125.155 125.155 125.212 -0.057 RESID 281 (C): HA 4.776 4.776 4.853 -0.077 RESID 281 (C): C 174.789 174.789 175.904 -1.115 RESID 281 (C): CA 59.909 59.909 59.032 0.877 RESID 281 (C): CB 31.958 31.958 29.499 2.459 RESID 281 (C): H 9.346 9.346 8.784 0.562 RESID 282 (D): N 131.735 131.735 127.488 4.247 RESID 282 (D): HA 4.620 4.620 4.651 -0.031 RESID 282 (D): C 178.276 178.276 176.151 2.125 RESID 282 (D): CA 57.913 57.913 56.216 1.697 RESID 282 (D): CB 42.929 42.929 41.288 1.641 RESID 282 (D): H 9.475 9.475 8.908 0.567 RESID 283 (S): N 116.429 116.429 112.321 4.108 RESID 283 (S): HA 4.612 4.612 4.642 -0.030 RESID 283 (S): C 178.316 178.316 175.292 3.024 RESID 283 (S): CA 59.403 59.403 60.553 -1.150 RESID 283 (S): CB 63.466 63.466 65.057 -1.591 RESID 283 (S): H 9.715 9.715 7.778 1.937 RESID 284 (C): N 118.698 118.698 113.227 5.471 RESID 284 (C): HA 4.647 4.647 4.853 -0.206 RESID 284 (C): C 179.797 179.797 174.086 5.711 RESID 284 (C): CA 58.682 58.682 57.219 1.463 RESID 284 (C): CB 33.336 33.336 29.361 3.975 RESID 284 (C): H 8.070 8.070 7.626 0.444 RESID 285 (D): N 120.561 120.561 118.944 1.617 RESID 285 (D): HA 4.755 4.755 4.515 0.240 RESID 285 (D): C 178.127 178.127 175.561 2.566 RESID 285 (D): CA 57.283 57.283 55.957 1.326 RESID 285 (D): CB 45.137 45.137 40.338 4.799 RESID 285 (D): H 8.112 8.112 8.285 -0.173 RESID 286 (R): N 119.824 119.824 119.370 0.454 RESID 286 (R): HA 4.041 4.041 4.377 -0.336 RESID 286 (R): C 177.351 177.351 176.593 0.758 RESID 286 (R): CA 58.666 58.666 56.188 2.478 RESID 286 (R): CB 31.591 31.591 30.849 0.742 RESID 286 (R): H 8.916 8.916 7.506 1.410 RESID 287 (G): N 106.136 106.136 110.328 -4.192 RESID 287 (G): C 181.046 181.046 172.749 8.297 RESID 287 (G): CA 44.108 44.108 44.544 -0.436 RESID 287 (G): H 9.056 9.056 8.316 0.740 RESID 288 (F): N 119.000 119.000 122.241 -3.241 RESID 288 (F): HA 5.474 5.474 4.717 0.757 RESID 288 (F): C 177.169 177.169 174.781 2.388 RESID 288 (F): CA 56.048 56.048 56.881 -0.833 RESID 288 (F): CB 44.719 44.719 43.093 1.626 RESID 288 (F): H 8.705 8.705 8.905 -0.200 RESID 289 (H): N 122.062 122.062 123.278 -1.216 RESID 289 (H): HA 4.661 4.661 4.414 0.247 RESID 289 (H): C 175.027 175.027 177.042 -2.015 RESID 289 (H): CA 58.441 58.441 58.135 0.307 RESID 289 (H): CB 30.009 30.009 30.614 -0.605 RESID 289 (H): H 8.755 8.755 8.345 0.410 RESID 290 (M): N 124.713 124.713 121.353 3.360 RESID 290 (M): HA 3.849 3.849 3.942 -0.093 RESID 290 (M): C 174.913 174.913 178.028 -3.115 RESID 290 (M): CA 61.039 61.039 60.126 0.913 RESID 290 (M): CB 32.635 32.635 32.529 0.106 RESID 290 (M): H 8.946 8.946 8.755 0.191 RESID 291 (E): N 115.775 115.775 115.546 0.229 RESID 291 (E): HA 4.237 4.237 4.282 -0.045 RESID 291 (E): C 176.818 176.818 177.047 -0.229 RESID 291 (E): CA 58.340 58.340 58.270 0.070 RESID 291 (E): CB 28.537 28.537 29.441 -0.904 RESID 291 (E): H 9.868 9.868 8.555 1.313 RESID 292 (C): N 118.568 118.568 117.652 0.916 RESID 292 (C): HA 4.378 4.378 4.536 -0.158 RESID 292 (C): C 177.626 177.626 175.709 1.917 RESID 292 (C): CA 60.264 60.264 58.975 1.289 RESID 292 (C): CB 30.836 30.836 26.899 3.937 RESID 292 (C): H 7.795 7.795 7.750 0.045 RESID 293 (C): N 119.120 119.120 121.556 -2.436 RESID 293 (C): HA 4.213 4.213 4.475 -0.262 RESID 293 (C): C 181.398 181.398 173.102 8.296 RESID 293 (C): CA 61.151 61.151 60.687 0.464 RESID 293 (C): CB 29.148 29.148 29.145 0.003 RESID 293 (C): H 6.903 6.903 7.855 -0.952 RESID 294 (D): N 119.087 119.087 128.275 -9.188 RESID 294 (D): HA 4.904 4.904 5.053 -0.149 RESID 294 (D): CA 50.151 50.151 51.445 -1.294 RESID 294 (D): CB 43.224 43.224 44.320 -1.096 RESID 294 (D): H 7.886 7.886 8.637 -0.751 RESID 295 (P): HA 5.148 5.148 4.681 0.467 RESID 295 (P): CA 62.306 62.306 61.941 0.365 RESID 295 (P): CB 32.939 32.939 31.102 1.837 RESID 296 (P): HA 4.203 4.203 4.444 -0.241 RESID 296 (P): C 176.442 176.442 177.044 -0.602 RESID 296 (P): CA 63.385 63.385 63.443 -0.058 RESID 296 (P): CB 32.020 32.020 32.411 -0.391 RESID 297 (L): N 122.426 122.426 122.679 -0.253 RESID 297 (L): HA 4.633 4.633 4.406 0.227 RESID 297 (L): C 176.489 176.489 177.942 -1.453 RESID 297 (L): CA 53.747 53.747 54.720 -0.973 RESID 297 (L): CB 44.388 44.388 41.131 3.257 RESID 297 (L): H 7.748 7.748 8.231 -0.483 RESID 298 (T): HA 4.311 4.311 4.223 0.088 RESID 298 (T): C 179.279 179.279 174.597 4.682 RESID 298 (T): CA 61.422 61.422 63.023 -1.601 RESID 298 (T): CB 69.485 69.485 69.474 0.011 RESID 299 (R): N 119.963 119.963 118.652 1.311 RESID 299 (R): HA 4.409 4.409 4.464 -0.055 RESID 299 (R): C 178.617 178.617 174.294 4.323 RESID 299 (R): CA 54.247 54.247 54.898 -0.651 RESID 299 (R): CB 32.795 32.795 31.250 1.545 RESID 299 (R): H 7.386 7.386 7.652 -0.266 RESID 300 (M): N 123.915 123.915 121.166 2.749 RESID 300 (M): HA 4.425 4.425 4.521 -0.096 RESID 300 (M): C 178.876 178.876 174.983 3.893 RESID 300 (M): CA 53.493 53.493 54.619 -1.126 RESID 300 (M): CB 31.377 31.377 32.467 -1.090 RESID 300 (M): H 8.747 8.747 8.421 0.326 RESID 301 (P): HA 4.413 4.413 4.476 -0.063 RESID 301 (P): C 177.053 177.053 176.320 0.733 RESID 301 (P): CA 62.852 62.852 63.325 -0.473 RESID 301 (P): CB 32.085 32.085 32.303 -0.218 RESID 302 (K): N 121.496 121.496 125.311 -3.815 RESID 302 (K): HA 4.403 4.403 4.376 0.027 RESID 302 (K): C 176.428 176.428 177.319 -0.891 RESID 302 (K): CA 55.624 55.624 55.823 -0.199 RESID 302 (K): CB 32.934 32.934 32.327 0.607 RESID 302 (K): H 8.439 8.439 8.468 -0.029 RESID 303 (G): N 110.749 110.749 113.941 -3.192 RESID 303 (G): C 180.490 180.490 173.943 6.547 RESID 303 (G): CA 44.422 44.422 44.672 -0.250 RESID 303 (G): H 8.246 8.246 8.143 0.103 RESID 304 (M): N 120.938 120.938 121.638 -0.700 RESID 304 (M): HA 4.424 4.424 4.685 -0.261 RESID 304 (M): C 177.863 177.863 175.709 2.154 RESID 304 (M): CA 56.367 56.367 55.175 1.192 RESID 304 (M): CB 33.525 33.525 33.889 -0.364 RESID 304 (M): H 8.264 8.264 8.266 -0.002 RESID 305 (W): N 128.836 128.836 126.593 2.243 RESID 305 (W): HA 4.562 4.562 4.917 -0.355 RESID 305 (W): C 180.941 180.941 174.101 6.840 RESID 305 (W): CA 59.611 59.611 56.508 3.103 RESID 305 (W): CB 30.463 30.463 31.449 -0.986 RESID 305 (W): H 9.555 9.555 8.752 0.803 RESID 306 (I): N 126.194 126.194 125.085 1.109 RESID 306 (I): HA 4.768 4.768 4.065 0.703 RESID 306 (I): C 178.370 178.370 174.632 3.738 RESID 306 (I): CA 57.668 57.668 57.629 0.039 RESID 306 (I): CB 39.435 39.435 40.797 -1.361 RESID 306 (I): H 6.871 6.871 7.401 -0.530 RESID 307 (C): N 132.227 132.227 121.045 11.182 RESID 307 (C): HA 3.361 3.361 3.771 -0.410 RESID 307 (C): C 178.670 178.670 175.789 2.881 RESID 307 (C): CA 57.976 57.976 55.639 2.337 RESID 307 (C): CB 34.859 34.859 30.651 4.208 RESID 307 (C): H 9.208 9.208 7.801 1.407 RESID 308 (Q): N 113.729 113.729 120.429 -6.700 RESID 308 (Q): HA 3.946 3.946 3.825 0.121 RESID 308 (Q): C 177.272 177.272 177.054 0.218 RESID 308 (Q): CA 56.675 56.675 58.334 -1.659 RESID 308 (Q): CB 27.957 27.957 28.084 -0.127 RESID 308 (Q): H 7.881 7.881 8.253 -0.372 RESID 309 (I): N 124.882 124.882 117.285 7.597 RESID 309 (I): HA 3.832 3.832 3.891 -0.059 RESID 309 (I): C 175.190 175.190 176.825 -1.635 RESID 309 (I): CA 64.170 64.170 63.213 0.957 RESID 309 (I): CB 37.521 37.521 37.784 -0.263 RESID 309 (I): H 8.785 8.785 7.390 1.395 RESID 310 (C): N 124.112 124.112 116.259 7.853 RESID 310 (C): HA 3.759 3.759 4.387 -0.628 RESID 310 (C): CA 63.763 63.763 58.970 4.793 RESID 310 (C): CB 29.277 29.277 27.711 1.566 RESID 310 (C): H 8.145 8.145 7.269 0.876 RESID 311 (R): N 119.148 119.148 120.355 -1.207 RESID 311 (R): HA 4.368 4.368 4.744 -0.376 RESID 311 (R): CA 53.726 53.726 53.270 0.456 RESID 311 (R): CB 30.758 30.758 31.160 -0.402 RESID 311 (R): H 7.926 7.926 8.077 -0.151 RESID 312 (P): HA 4.479 4.479 4.529 -0.050 RESID 312 (P): C 177.008 177.008 176.250 0.758 RESID 312 (P): CA 63.475 63.475 62.669 0.806 RESID 312 (P): CB 31.987 31.987 32.441 -0.454 N HA C CA CB H RESID 208 (I): 0.927 -0.043 5.317 -0.022 0.939 -0.316 RESID 209 (C): 5.352 -1.178 0.420 0.276 2.376 0.450 RESID 210 (S): 1.503 -0.249 4.931 0.513 0.242 0.324 RESID 211 (F): 1.217 -0.247 0.309 1.016 0.384 0.903 RESID 212 (C): 2.409 -0.001 2.183 0.843 3.071 0.344 RESID 213 (L): 0.020 0.135 1.328 1.397 -1.544 0.097 RESID 214 (G): 5.218 ----- 5.737 -0.257 ----- 1.545 RESID 215 (T): -5.414 0.365 -0.822 -0.584 2.052 -0.226 RESID 216 (K): 1.637 0.589 -1.622 -2.262 -0.249 0.431 RESID 217 (E): 0.654 -0.036 0.359 0.216 0.304 0.268 RESID 218 (Q): -0.740 -0.589 7.081 -0.002 1.297 -0.585 RESID 219 (N): 3.442 -0.314 -1.307 -0.027 -3.614 0.416 RESID 220 (R): -1.270 -0.015 -0.715 0.384 -0.376 -0.709 RESID 221 (E): -0.252 -0.054 3.302 -0.272 1.049 -0.324 RESID 222 (K): -3.058 -0.287 3.732 -0.622 -1.964 0.141 RESID 223 (K): -0.864 0.206 5.841 0.003 -0.924 -0.063 RESID 224 (P): ----- -0.640 ----- 0.614 -0.361 ----- RESID 225 (E): 1.092 -0.351 6.044 1.155 -1.501 -0.858 RESID 226 (E): 0.704 -0.079 3.850 -0.675 -0.346 -0.237 RESID 227 (L): -5.710 0.086 -0.535 0.348 -0.974 -0.168 RESID 228 (I): -3.064 0.128 3.294 -0.838 1.925 0.570 RESID 229 (S): -4.359 0.525 6.287 -0.152 1.472 0.252 RESID 230 (C): 2.947 -0.303 -1.488 0.297 2.834 0.736 RESID 231 (A): 3.427 -0.113 -0.486 0.670 1.391 0.292 RESID 232 (D): 2.537 0.033 0.263 1.181 0.720 1.031 RESID 233 (C): 1.285 -0.003 1.029 0.838 2.706 0.732 RESID 234 (G): 4.414 ----- 6.960 0.677 ----- -0.628 RESID 235 (N): 2.181 0.074 2.237 1.094 1.024 1.036 RESID 236 (S): -1.046 1.124 5.745 -0.893 1.374 0.847 RESID 237 (G): -1.339 ----- 8.057 -0.045 ----- 1.350 RESID 238 (H): -0.053 0.317 4.094 0.625 1.242 1.112 RESID 239 (P): ----- -0.171 ----- 0.391 -0.478 ----- RESID 240 (S): -1.637 -0.095 -1.816 -0.960 ----- 1.402 RESID 241 (C): 6.271 -0.216 1.513 2.148 2.858 -0.970 RESID 242 (L): 2.590 -0.519 2.479 0.451 -0.904 -0.328 RESID 243 (K): -2.512 -0.307 1.573 -0.131 -0.855 -0.189 RESID 244 (F): -1.232 0.326 0.254 -2.513 -1.722 -0.963 RESID 245 (S): 2.261 -0.059 5.398 -0.755 -1.387 0.142 RESID 246 (P): ----- 0.008 -2.992 -0.138 -0.296 ----- RESID 247 (E): -1.351 -0.149 -3.712 0.693 -0.314 0.070 RESID 248 (L): 3.738 -0.408 -3.388 0.625 0.176 -0.134 RESID 249 (T): -0.545 0.200 1.324 0.483 -0.645 -0.597 RESID 250 (V): -3.558 -0.278 -2.450 0.212 0.262 -0.311 RESID 251 (R): -1.270 -0.095 -5.632 0.092 -0.381 -0.697 RESID 252 (V): -3.462 -0.110 -3.084 -0.566 -0.041 0.042 RESID 253 (K): -1.597 -0.031 -0.655 0.102 0.223 -0.055 RESID 254 (A): -0.068 0.071 0.320 -0.678 -0.248 -0.153 RESID 255 (L): 1.334 -0.047 1.983 0.417 -1.121 -0.043 RESID 256 (R): ----- 0.204 3.407 -1.233 -1.770 ----- RESID 257 (W): 3.850 -0.373 4.447 2.581 -2.109 0.057 RESID 258 (Q): 0.336 0.821 6.301 -1.276 0.933 0.060 RESID 259 (C): 3.324 0.002 1.522 -1.216 2.640 0.793 RESID 260 (I): -2.309 -0.000 1.615 -0.677 -0.079 -0.016 RESID 261 (E): 4.318 -0.179 -1.210 1.211 0.170 0.308 RESID 262 (C): 4.744 -0.595 3.085 2.531 2.942 0.241 RESID 263 (K): -3.830 -0.608 1.167 -0.106 -1.167 -0.843 RESID 264 (T): 1.895 -0.076 7.378 -1.620 -0.163 0.116 RESID 265 (C): 5.852 -0.820 -0.667 0.211 3.244 0.695 RESID 266 (S): 4.437 -0.224 4.542 2.665 1.475 0.940 RESID 267 (S): 0.291 0.348 2.685 -1.891 0.564 1.107 RESID 268 (C): 3.566 -0.329 ----- 0.649 1.824 0.185 RESID 269 (R): -0.067 -0.062 4.045 -0.067 0.379 -0.280 RESID 270 (D): 1.492 -0.073 1.837 0.484 -1.509 0.102 RESID 271 (Q): 5.137 -0.418 1.001 2.265 -3.394 0.276 RESID 272 (G): 1.094 ----- 4.122 1.027 ----- 0.462 RESID 273 (K): 1.031 0.465 -1.510 -2.365 0.614 -0.789 RESID 274 (N): ----- -0.033 2.161 -2.096 -0.102 ----- RESID 275 (A): 5.786 -0.369 -1.762 0.465 0.450 0.930 RESID 276 (D): -0.506 -0.180 0.101 -0.784 -0.824 0.605 RESID 277 (N): -1.099 -0.073 5.353 -0.151 -0.486 0.348 RESID 278 (M): 1.820 0.160 3.868 -0.083 1.891 0.530 RESID 279 (L): 0.944 0.131 3.223 -1.603 1.182 -0.066 RESID 280 (F): -3.219 0.754 2.201 0.096 0.953 0.176 RESID 281 (C): -0.057 -0.077 -1.115 0.877 2.459 0.562 RESID 282 (D): 4.247 -0.031 2.125 1.697 1.641 0.567 RESID 283 (S): 4.108 -0.030 3.024 -1.150 -1.591 1.937 RESID 284 (C): 5.471 -0.206 5.711 1.463 3.975 0.444 RESID 285 (D): 1.617 0.240 2.566 1.326 4.799 -0.173 RESID 286 (R): 0.454 -0.336 0.758 2.478 0.742 1.410 RESID 287 (G): -4.192 ----- 8.297 -0.436 ----- 0.740 RESID 288 (F): -3.241 0.757 2.388 -0.833 1.626 -0.200 RESID 289 (H): -1.216 0.247 -2.015 0.307 -0.605 0.410 RESID 290 (M): 3.360 -0.093 -3.115 0.913 0.106 0.191 RESID 291 (E): 0.229 -0.045 -0.229 0.070 -0.904 1.313 RESID 292 (C): 0.916 -0.158 1.917 1.289 3.937 0.045 RESID 293 (C): -2.436 -0.262 8.296 0.464 0.003 -0.952 RESID 294 (D): -9.188 -0.149 ----- -1.294 -1.096 -0.751 RESID 295 (P): ----- 0.467 ----- 0.365 1.837 ----- RESID 296 (P): ----- -0.241 -0.602 -0.058 -0.391 ----- RESID 297 (L): -0.253 0.227 -1.453 -0.973 3.257 -0.483 RESID 298 (T): ----- 0.088 4.682 -1.601 0.011 ----- RESID 299 (R): 1.311 -0.055 4.323 -0.651 1.545 -0.266 RESID 300 (M): 2.749 -0.096 3.893 -1.126 -1.090 0.326 RESID 301 (P): ----- -0.063 0.733 -0.473 -0.218 ----- RESID 302 (K): -3.815 0.027 -0.891 -0.199 0.607 -0.029 RESID 303 (G): -3.192 ----- 6.547 -0.250 ----- 0.103 RESID 304 (M): -0.700 -0.261 2.154 1.192 -0.364 -0.002 RESID 305 (W): 2.243 -0.355 6.840 3.103 -0.986 0.803 RESID 306 (I): 1.109 0.703 3.738 0.039 -1.361 -0.530 RESID 307 (C): 11.182 -0.410 2.881 2.337 4.208 1.407 RESID 308 (Q): -6.700 0.121 0.218 -1.659 -0.127 -0.372 RESID 309 (I): 7.597 -0.059 -1.635 0.957 -0.263 1.395 RESID 310 (C): 7.853 -0.628 ----- 4.793 1.566 0.876 RESID 311 (R): -1.207 -0.376 ----- 0.456 -0.402 -0.151 RESID 312 (P): ----- -0.050 0.758 0.806 -0.454 ----- DATA CS_STAT_INFO N RMS: 3.432 ppm Count: 95 Average Difference: -0.736 +/- 3.370 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 112 Average Difference: 0.047 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 3.614 ppm Count: 99 Average Difference: -1.971 +/- 3.044 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 106 Average Difference: -0.184 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.650 ppm Count: 99 Average Difference: -0.413 +/- 1.605 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 95 Average Difference: -0.216 +/- 0.636 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.566 -0.156 RESID 207 (P): C 178.375 178.375 176.005 2.370 RESID 207 (P): CA 63.767 63.767 62.999 0.768 RESID 207 (P): CB 30.886 30.886 31.195 -0.309 RESID 208 (I): N 117.219 117.219 112.436 4.783 RESID 208 (I): HA 4.536 4.536 4.250 0.286 RESID 208 (I): C 179.146 179.146 174.404 4.742 RESID 208 (I): CA 58.339 58.339 59.113 -0.774 RESID 208 (I): CB 42.331 42.331 39.659 2.672 RESID 208 (I): H 7.432 7.432 7.149 0.283 RESID 209 (C): N 125.214 125.214 120.461 4.753 RESID 209 (C): HA 3.977 3.977 4.791 -0.814 RESID 209 (C): C 176.563 176.563 176.579 -0.016 RESID 209 (C): CA 57.732 57.732 57.254 0.478 RESID 209 (C): CB 30.994 30.994 29.825 1.169 RESID 209 (C): H 8.649 8.649 8.039 0.610 RESID 210 (S): N 125.162 125.162 124.089 1.073 RESID 210 (S): HA 4.033 4.033 4.240 -0.207 RESID 210 (S): C 179.627 179.627 174.792 4.835 RESID 210 (S): CA 61.188 61.188 60.681 0.507 RESID 210 (S): CB 63.246 63.246 62.911 0.335 RESID 210 (S): H 9.038 9.038 8.454 0.584 RESID 211 (F): N 120.857 120.857 118.613 2.244 RESID 211 (F): HA 4.402 4.402 4.610 -0.208 RESID 211 (F): C 176.944 176.944 176.383 0.561 RESID 211 (F): CA 60.438 60.438 59.712 0.726 RESID 211 (F): CB 40.057 40.057 40.311 -0.254 RESID 211 (F): H 8.909 8.909 7.407 1.502 RESID 212 (C): N 116.889 116.889 113.890 2.999 RESID 212 (C): HA 4.950 4.950 4.829 0.121 RESID 212 (C): C 177.348 177.348 175.445 1.903 RESID 212 (C): CA 58.542 58.542 57.250 1.292 RESID 212 (C): CB 32.484 32.484 28.942 3.542 RESID 212 (C): H 8.193 8.193 7.707 0.486 RESID 213 (L): N 119.860 119.860 119.840 0.020 RESID 213 (L): HA 4.291 4.291 4.186 0.105 RESID 213 (L): C 177.769 177.769 176.459 1.310 RESID 213 (L): CA 57.071 57.071 55.370 1.701 RESID 213 (L): CB 38.065 38.065 39.776 -1.711 RESID 213 (L): H 8.078 8.078 7.929 0.149 RESID 214 (G): N 110.164 110.164 105.071 5.093 RESID 214 (G): C 179.682 179.682 173.718 5.964 RESID 214 (G): CA 43.393 43.393 43.665 -0.272 RESID 214 (G): H 9.083 9.083 7.521 1.562 RESID 215 (T): N 107.402 107.402 112.350 -4.948 RESID 215 (T): HA 4.911 4.911 4.762 0.149 RESID 215 (T): C 175.798 175.798 176.912 -1.114 RESID 215 (T): CA 60.287 60.287 60.385 -0.098 RESID 215 (T): CB 72.952 72.952 70.601 2.351 RESID 215 (T): H 7.886 7.886 8.049 -0.163 RESID 216 (K): N 120.544 120.544 119.076 1.468 RESID 216 (K): HA 4.940 4.940 4.225 0.715 RESID 216 (K): C 176.739 176.739 177.949 -1.210 RESID 216 (K): CA 57.260 57.260 59.564 -2.304 RESID 216 (K): CB 31.418 31.418 31.918 -0.500 RESID 216 (K): H 9.323 9.323 8.676 0.647 RESID 217 (E): N 117.960 117.960 116.757 1.203 RESID 217 (E): HA 4.178 4.178 4.268 -0.090 RESID 217 (E): C 177.263 177.263 176.787 0.476 RESID 217 (E): CA 57.289 57.289 57.236 0.054 RESID 217 (E): CB 30.212 30.212 29.277 0.935 RESID 217 (E): H 8.030 8.030 8.305 -0.275 RESID 218 (Q): N 117.536 117.536 118.443 -0.907 RESID 218 (Q): HA 3.930 3.930 4.502 -0.572 RESID 218 (Q): C 180.738 180.738 173.652 7.086 RESID 218 (Q): CA 55.303 55.303 55.292 0.011 RESID 218 (Q): CB 32.489 32.489 30.961 1.528 RESID 218 (Q): H 7.298 7.298 7.947 -0.649 RESID 219 (N): N 124.282 124.282 121.078 3.204 RESID 219 (N): HA 4.116 4.116 4.374 -0.258 RESID 219 (N): C 175.692 175.692 177.147 -1.455 RESID 219 (N): CA 51.233 51.233 51.582 -0.349 RESID 219 (N): CB 36.346 36.346 39.778 -3.432 RESID 219 (N): H 8.693 8.693 7.745 0.948 RESID 220 (R): N 119.114 119.114 119.633 -0.519 RESID 220 (R): HA 3.984 3.984 4.019 -0.035 RESID 220 (R): C 175.619 175.619 176.251 -0.632 RESID 220 (R): CA 59.703 59.703 59.164 0.539 RESID 220 (R): CB 29.998 29.998 30.404 -0.406 RESID 220 (R): H 8.074 8.074 8.775 -0.701 RESID 221 (E): N 116.768 116.768 116.869 -0.101 RESID 221 (E): HA 4.330 4.330 4.429 -0.099 RESID 221 (E): C 178.806 178.806 175.414 3.392 RESID 221 (E): CA 55.302 55.302 55.259 0.043 RESID 221 (E): CB 29.462 29.462 28.462 1.000 RESID 221 (E): H 7.479 7.479 7.791 -0.312 RESID 222 (K): N 113.528 113.528 117.109 -3.581 RESID 222 (K): HA 3.504 3.504 3.917 -0.413 RESID 222 (K): C 178.780 178.780 174.773 4.007 RESID 222 (K): CA 56.933 56.933 57.751 -0.818 RESID 222 (K): CB 28.448 28.448 30.758 -2.310 RESID 222 (K): H 8.141 8.141 7.924 0.217 RESID 223 (K): N 118.859 118.859 117.971 0.888 RESID 223 (K): HA 4.772 4.772 4.630 0.142 RESID 223 (K): C 180.241 180.241 174.256 5.985 RESID 223 (K): CA 53.025 53.025 52.865 0.160 RESID 223 (K): CB 33.783 33.783 33.364 0.420 RESID 223 (K): H 7.704 7.704 7.623 0.081 RESID 224 (P): HA 4.170 4.170 4.635 -0.465 RESID 224 (P): CA 63.143 63.143 63.072 0.071 RESID 224 (P): CB 31.879 31.879 31.999 -0.120 RESID 225 (E): N 124.417 124.417 123.722 0.695 RESID 225 (E): HA 4.099 4.099 4.528 -0.429 RESID 225 (E): C 180.423 180.423 174.299 6.124 RESID 225 (E): CA 56.664 56.664 55.659 1.005 RESID 225 (E): CB 31.525 31.525 32.932 -1.407 RESID 225 (E): H 8.153 8.153 9.040 -0.887 RESID 226 (E): N 124.253 124.253 122.960 1.293 RESID 226 (E): HA 4.095 4.095 4.202 -0.107 RESID 226 (E): C 178.924 178.924 175.642 3.282 RESID 226 (E): CA 56.785 56.785 57.341 -0.556 RESID 226 (E): CB 30.105 30.105 30.469 -0.364 RESID 226 (E): H 8.331 8.331 8.591 -0.260 RESID 227 (L): N 116.619 116.619 124.368 -7.749 RESID 227 (L): HA 4.407 4.407 4.265 0.142 RESID 227 (L): C 175.875 175.875 176.537 -0.662 RESID 227 (L): CA 53.774 53.774 53.778 -0.004 RESID 227 (L): CB 43.487 43.487 43.050 0.437 RESID 227 (L): H 8.134 8.134 8.279 -0.145 RESID 228 (I): N 121.137 121.137 125.529 -4.392 RESID 228 (I): HA 4.328 4.328 4.123 0.205 RESID 228 (I): C 178.208 178.208 175.415 2.793 RESID 228 (I): CA 59.563 59.563 60.906 -1.343 RESID 228 (I): CB 38.786 38.786 37.666 1.120 RESID 228 (I): H 8.532 8.532 8.236 0.296 RESID 229 (S): N 118.669 118.669 123.583 -4.914 RESID 229 (S): HA 5.441 5.441 4.794 0.647 RESID 229 (S): C 180.829 180.829 173.794 7.035 RESID 229 (S): CA 57.125 57.125 57.447 -0.322 RESID 229 (S): CB 65.532 65.532 64.081 1.451 RESID 229 (S): H 8.551 8.551 8.566 -0.015 RESID 230 (C): N 127.734 127.734 123.904 3.830 RESID 230 (C): HA 4.395 4.395 4.808 -0.413 RESID 230 (C): C 175.619 175.619 175.968 -0.349 RESID 230 (C): CA 59.416 59.416 58.445 0.971 RESID 230 (C): CB 30.642 30.642 28.414 2.228 RESID 230 (C): H 9.173 9.173 8.416 0.757 RESID 231 (A): N 134.201 134.201 131.067 3.134 RESID 231 (A): HA 4.107 4.107 4.350 -0.243 RESID 231 (A): C 176.556 176.556 177.254 -0.698 RESID 231 (A): CA 54.665 54.665 53.358 1.307 RESID 231 (A): CB 19.545 19.545 18.575 0.970 RESID 231 (A): H 9.264 9.264 9.073 0.191 RESID 232 (D): N 118.648 118.648 119.019 -0.371 RESID 232 (D): HA 4.833 4.833 4.700 0.133 RESID 232 (D): C 176.623 176.623 176.904 -0.281 RESID 232 (D): CA 56.777 56.777 55.018 1.759 RESID 232 (D): CB 43.468 43.468 42.661 0.807 RESID 232 (D): H 8.878 8.878 8.146 0.732 RESID 233 (C): N 119.116 119.116 115.292 3.824 RESID 233 (C): HA 4.907 4.907 5.040 -0.133 RESID 233 (C): C 176.778 176.778 176.266 0.512 RESID 233 (C): CA 59.007 59.007 58.833 0.174 RESID 233 (C): CB 32.707 32.707 30.733 1.974 RESID 233 (C): H 8.462 8.462 7.847 0.615 RESID 234 (G): N 111.890 111.890 110.676 1.214 RESID 234 (G): C 180.408 180.408 174.428 5.980 RESID 234 (G): CA 46.126 46.126 44.845 1.281 RESID 234 (G): H 7.611 7.611 7.957 -0.346 RESID 235 (N): N 122.613 122.613 122.265 0.348 RESID 235 (N): HA 4.658 4.658 4.505 0.153 RESID 235 (N): C 177.177 177.177 175.315 1.862 RESID 235 (N): CA 54.845 54.845 54.312 0.533 RESID 235 (N): CB 39.021 39.021 38.242 0.779 RESID 235 (N): H 9.045 9.045 7.900 1.145 RESID 236 (S): N 118.377 118.377 119.569 -1.192 RESID 236 (S): HA 6.012 6.012 5.521 0.491 RESID 236 (S): C 180.053 180.053 173.933 6.120 RESID 236 (S): CA 57.368 57.368 57.636 -0.268 RESID 236 (S): CB 66.815 66.815 66.408 0.407 RESID 236 (S): H 8.878 8.878 8.692 0.186 RESID 237 (G): N 106.459 106.459 106.681 -0.222 RESID 237 (G): C 180.702 180.702 172.714 7.988 RESID 237 (G): CA 44.835 44.835 45.408 -0.573 RESID 237 (G): H 8.899 8.899 7.982 0.917 RESID 238 (H): N 124.158 124.158 122.610 1.548 RESID 238 (H): HA 4.979 4.979 4.698 0.281 RESID 238 (H): C 178.842 178.842 174.805 4.037 RESID 238 (H): CA 56.387 56.387 56.248 0.139 RESID 238 (H): CB 30.567 30.567 29.288 1.279 RESID 238 (H): H 8.758 8.758 7.873 0.885 RESID 239 (P): HA 3.645 3.645 3.949 -0.304 RESID 239 (P): CA 66.598 66.598 66.110 0.488 RESID 239 (P): CB 31.311 31.311 31.771 -0.460 RESID 240 (S): N 112.141 112.141 113.388 -1.247 RESID 240 (S): HA 4.080 4.080 4.201 -0.121 RESID 240 (S): C 174.410 174.410 176.905 -2.495 RESID 240 (S): CA 61.053 61.053 62.173 -1.120 RESID 240 (S): H 9.455 9.455 8.449 1.006 RESID 241 (C): N 125.662 125.662 120.645 5.017 RESID 241 (C): HA 3.916 3.916 4.188 -0.272 RESID 241 (C): C 177.170 177.170 175.855 1.315 RESID 241 (C): CA 63.436 63.436 61.403 2.033 RESID 241 (C): CB 29.452 29.452 26.575 2.877 RESID 241 (C): H 7.098 7.098 8.286 -1.188 RESID 242 (L): N 119.600 119.600 116.189 3.411 RESID 242 (L): HA 3.254 3.254 3.645 -0.391 RESID 242 (L): C 178.690 178.690 176.136 2.554 RESID 242 (L): CA 55.586 55.586 54.401 1.185 RESID 242 (L): CB 41.140 41.140 41.175 -0.035 RESID 242 (L): H 7.540 7.540 7.577 -0.037 RESID 243 (K): N 111.997 111.997 114.980 -2.983 RESID 243 (K): HA 3.681 3.681 3.923 -0.242 RESID 243 (K): C 177.204 177.204 175.755 1.449 RESID 243 (K): CA 56.885 56.885 56.809 0.076 RESID 243 (K): CB 28.150 28.150 29.343 -1.193 RESID 243 (K): H 7.341 7.341 7.321 0.020 RESID 244 (F): N 118.379 118.379 118.690 -0.311 RESID 244 (F): HA 4.912 4.912 4.845 0.067 RESID 244 (F): C 176.599 176.599 176.165 0.434 RESID 244 (F): CA 53.419 53.419 54.804 -1.385 RESID 244 (F): CB 38.367 38.367 40.557 -2.191 RESID 244 (F): H 7.799 7.799 8.043 -0.244 RESID 245 (S): N 120.314 120.314 117.949 2.365 RESID 245 (S): HA 4.694 4.694 4.772 -0.078 RESID 245 (S): C 179.449 179.449 173.850 5.599 RESID 245 (S): CA 56.382 56.382 56.355 0.027 RESID 245 (S): CB 62.474 62.474 64.020 -1.546 RESID 245 (S): H 8.507 8.507 8.606 -0.099 RESID 246 (P): HA 4.237 4.237 4.175 0.062 RESID 246 (P): C 175.720 175.720 178.523 -2.803 RESID 246 (P): CA 66.068 66.068 65.947 0.121 RESID 246 (P): CB 31.676 31.676 31.885 -0.209 RESID 247 (E): N 116.661 116.661 118.398 -1.737 RESID 247 (E): HA 3.947 3.947 4.118 -0.171 RESID 247 (E): C 174.525 174.525 178.572 -4.047 RESID 247 (E): CA 60.126 60.126 59.164 0.962 RESID 247 (E): CB 28.702 28.702 29.230 -0.528 RESID 247 (E): H 8.670 8.670 8.496 0.174 RESID 248 (L): N 123.718 123.718 121.849 1.869 RESID 248 (L): HA 4.034 4.034 4.135 -0.101 RESID 248 (L): C 175.452 175.452 178.731 -3.279 RESID 248 (L): CA 57.924 57.924 57.382 0.542 RESID 248 (L): CB 41.611 41.611 41.582 0.029 RESID 248 (L): H 7.775 7.775 8.017 -0.242 RESID 249 (T): N 115.509 115.509 116.355 -0.846 RESID 249 (T): HA 4.284 4.284 3.944 0.340 RESID 249 (T): C 178.469 178.469 176.826 1.643 RESID 249 (T): CA 68.032 68.032 67.466 0.566 RESID 249 (T): CB 67.965 67.965 68.733 -0.768 RESID 249 (T): H 8.117 8.117 8.750 -0.633 RESID 250 (V): N 117.059 117.059 119.628 -2.569 RESID 250 (V): HA 3.495 3.495 3.725 -0.230 RESID 250 (V): C 175.032 175.032 177.723 -2.691 RESID 250 (V): CA 66.232 66.232 65.292 0.940 RESID 250 (V): CB 31.938 31.938 30.849 1.089 RESID 250 (V): H 7.192 7.192 7.472 -0.280 RESID 251 (R): N 119.052 119.052 120.560 -1.508 RESID 251 (R): HA 4.032 4.032 4.098 -0.066 RESID 251 (R): C 173.623 173.623 179.388 -5.765 RESID 251 (R): CA 59.080 59.080 58.487 0.593 RESID 251 (R): CB 29.660 29.660 29.823 -0.163 RESID 251 (R): H 7.274 7.274 7.630 -0.356 RESID 252 (V): N 115.485 115.485 120.185 -4.700 RESID 252 (V): HA 3.788 3.788 3.723 0.065 RESID 252 (V): C 175.012 175.012 178.157 -3.145 RESID 252 (V): CA 65.351 65.351 66.624 -1.273 RESID 252 (V): CB 31.125 31.125 31.565 -0.440 RESID 252 (V): H 8.594 8.594 8.576 0.018 RESID 253 (K): N 118.099 118.099 119.642 -1.543 RESID 253 (K): HA 4.053 4.053 4.036 0.017 RESID 253 (K): C 176.505 176.505 177.208 -0.703 RESID 253 (K): CA 58.822 58.822 58.891 -0.069 RESID 253 (K): CB 32.331 32.331 32.187 0.144 RESID 253 (K): H 7.561 7.561 7.797 -0.236 RESID 254 (A): N 119.885 119.885 119.770 0.115 RESID 254 (A): HA 4.564 4.564 4.470 0.094 RESID 254 (A): C 177.019 177.019 176.702 0.317 RESID 254 (A): CA 51.498 51.498 52.167 -0.669 RESID 254 (A): CB 19.538 19.538 19.745 -0.207 RESID 254 (A): H 7.312 7.312 7.443 -0.131 RESID 255 (L): N 119.729 119.729 118.490 1.239 RESID 255 (L): HA 4.700 4.700 4.820 -0.120 RESID 255 (L): C 177.988 177.988 175.617 2.371 RESID 255 (L): CA 53.270 53.270 52.568 0.702 RESID 255 (L): CB 44.412 44.412 45.842 -1.430 RESID 255 (L): H 7.573 7.573 7.779 -0.206 RESID 256 (R): HA 4.452 4.452 4.288 0.164 RESID 256 (R): C 178.852 178.852 175.011 3.841 RESID 256 (R): CA 55.286 55.286 56.387 -1.101 RESID 256 (R): CB 28.297 28.297 30.339 -2.042 RESID 257 (W): N 131.839 131.839 128.173 3.666 RESID 257 (W): HA 4.428 4.428 4.818 -0.390 RESID 257 (W): C 179.085 179.085 174.347 4.738 RESID 257 (W): CA 59.359 59.359 56.593 2.767 RESID 257 (W): CB 29.381 29.381 31.621 -2.240 RESID 257 (W): H 8.516 8.516 8.582 -0.066 RESID 258 (Q): N 124.273 124.273 125.742 -1.469 RESID 258 (Q): HA 5.153 5.153 4.345 0.808 RESID 258 (Q): C 180.123 180.123 173.860 6.263 RESID 258 (Q): CA 52.232 52.232 53.931 -1.699 RESID 258 (Q): CB 33.268 33.268 31.642 1.626 RESID 258 (Q): H 7.617 7.617 7.731 -0.114 RESID 259 (C): N 121.865 121.865 118.349 3.516 RESID 259 (C): HA 3.856 3.856 3.968 -0.112 RESID 259 (C): C 177.759 177.759 175.989 1.770 RESID 259 (C): CA 57.285 57.285 55.951 1.334 RESID 259 (C): CB 30.907 30.907 29.648 1.259 RESID 259 (C): H 8.867 8.867 7.898 0.969 RESID 260 (I): N 116.777 116.777 119.541 -2.764 RESID 260 (I): HA 3.658 3.658 3.650 0.008 RESID 260 (I): C 177.086 177.086 176.579 0.507 RESID 260 (I): CA 63.631 63.631 64.712 -1.081 RESID 260 (I): CB 38.314 38.314 38.533 -0.220 RESID 260 (I): H 8.394 8.394 8.719 -0.325 RESID 261 (E): N 120.777 120.777 118.006 2.771 RESID 261 (E): HA 4.091 4.091 4.212 -0.121 RESID 261 (E): C 175.124 175.124 177.305 -2.181 RESID 261 (E): CA 58.624 58.624 58.563 0.061 RESID 261 (E): CB 29.914 29.914 29.745 0.169 RESID 261 (E): H 8.004 8.004 7.923 0.081 RESID 262 (C): N 121.331 121.331 116.986 4.345 RESID 262 (C): HA 3.894 3.894 4.500 -0.606 RESID 262 (C): C 178.151 178.151 174.890 3.261 RESID 262 (C): CA 61.122 61.122 59.095 2.027 RESID 262 (C): CB 31.166 31.166 28.576 2.590 RESID 262 (C): H 7.709 7.709 7.434 0.275 RESID 263 (K): N 118.419 118.419 122.129 -3.710 RESID 263 (K): HA 3.388 3.388 4.027 -0.639 RESID 263 (K): C 177.499 177.499 176.546 0.953 RESID 263 (K): CA 57.211 57.211 57.604 -0.393 RESID 263 (K): CB 31.819 31.819 32.957 -1.138 RESID 263 (K): H 7.389 7.389 8.101 -0.712 RESID 264 (T): N 117.564 117.564 115.430 2.134 RESID 264 (T): HA 4.389 4.389 4.602 -0.213 RESID 264 (T): C 180.560 180.560 173.379 7.181 RESID 264 (T): CA 58.624 58.624 60.248 -1.624 RESID 264 (T): CB 71.649 71.649 72.209 -0.560 RESID 264 (T): H 7.894 7.894 7.737 0.157 RESID 265 (C): N 125.216 125.216 120.580 4.636 RESID 265 (C): HA 3.909 3.909 4.612 -0.703 RESID 265 (C): C 175.325 175.325 175.992 -0.667 RESID 265 (C): CA 58.449 58.449 58.909 -0.460 RESID 265 (C): CB 30.989 30.989 27.801 3.188 RESID 265 (C): H 8.658 8.658 8.193 0.465 RESID 266 (S): N 125.110 125.110 119.852 5.258 RESID 266 (S): HA 4.088 4.088 4.411 -0.323 RESID 266 (S): C 179.926 179.926 174.872 5.054 RESID 266 (S): CA 62.317 62.317 59.622 2.695 RESID 266 (S): CB 64.532 64.532 63.602 0.930 RESID 266 (S): H 8.606 8.606 7.687 0.919 RESID 267 (S): N 117.213 117.213 116.541 0.672 RESID 267 (S): HA 4.789 4.789 4.465 0.324 RESID 267 (S): C 178.673 178.673 176.156 2.517 RESID 267 (S): CA 59.413 59.413 60.649 -1.236 RESID 267 (S): CB 64.262 64.262 63.989 0.273 RESID 267 (S): H 8.711 8.711 7.344 1.367 RESID 268 (C): N 119.141 119.141 116.167 2.974 RESID 268 (C): HA 4.379 4.379 4.741 -0.362 RESID 268 (C): CA 59.273 59.273 58.602 0.671 RESID 268 (C): CB 30.931 30.931 28.766 2.165 RESID 268 (C): H 8.218 8.218 8.175 0.043 RESID 269 (R): N 120.652 120.652 121.475 -0.823 RESID 269 (R): HA 4.103 4.103 4.176 -0.073 RESID 269 (R): C 178.452 178.452 174.702 3.750 RESID 269 (R): CA 56.760 56.760 56.889 -0.129 RESID 269 (R): CB 27.905 27.905 27.389 0.516 RESID 269 (R): H 7.933 7.933 8.242 -0.309 RESID 270 (D): N 120.976 120.976 117.884 3.092 RESID 270 (D): HA 4.778 4.778 4.863 -0.085 RESID 270 (D): C 176.416 176.416 175.401 1.015 RESID 270 (D): CA 54.013 54.013 53.204 0.809 RESID 270 (D): CB 42.466 42.466 43.940 -1.474 RESID 270 (D): H 8.327 8.327 8.263 0.064 RESID 271 (Q): N 123.917 123.917 121.163 2.754 RESID 271 (Q): HA 4.241 4.241 4.509 -0.268 RESID 271 (Q): C 176.734 176.734 177.232 -0.498 RESID 271 (Q): CA 56.684 56.684 56.907 -0.224 RESID 271 (Q): CB 29.126 29.126 29.983 -0.857 RESID 271 (Q): H 8.799 8.799 8.583 0.216 RESID 272 (G): N 108.773 108.773 108.427 0.346 RESID 272 (G): C 179.239 179.239 174.130 5.109 RESID 272 (G): CA 45.611 45.611 45.574 0.037 RESID 272 (G): H 8.668 8.668 8.036 0.632 RESID 273 (K): N 120.537 120.537 121.266 -0.729 RESID 273 (K): HA 4.752 4.752 4.438 0.314 RESID 273 (K): C 177.129 177.129 175.965 1.164 RESID 273 (K): CA 55.910 55.910 56.191 -0.281 RESID 273 (K): CB 32.762 32.762 32.530 0.232 RESID 273 (K): H 7.737 7.737 8.371 -0.634 RESID 274 (N): HA 4.554 4.554 4.906 -0.352 RESID 274 (N): C 178.244 178.244 176.213 2.031 RESID 274 (N): CA 53.598 53.598 53.527 0.071 RESID 274 (N): CB 38.361 38.361 39.698 -1.337 RESID 275 (A): N 125.026 125.026 124.001 1.025 RESID 275 (A): HA 4.346 4.346 4.293 0.053 RESID 275 (A): C 175.867 175.867 178.652 -2.785 RESID 275 (A): CA 52.631 52.631 55.081 -2.450 RESID 275 (A): CB 18.932 18.932 18.764 0.168 RESID 275 (A): H 8.436 8.436 7.648 0.788 RESID 276 (D): N 119.041 119.041 116.008 3.033 RESID 276 (D): HA 4.486 4.486 4.407 0.079 RESID 276 (D): C 177.148 177.148 176.755 0.393 RESID 276 (D): CA 55.237 55.237 56.023 -0.786 RESID 276 (D): CB 40.461 40.461 40.725 -0.264 RESID 276 (D): H 8.329 8.329 8.779 -0.450 RESID 277 (N): N 116.150 116.150 116.118 0.032 RESID 277 (N): HA 4.708 4.708 4.673 0.035 RESID 277 (N): C 179.306 179.306 175.128 4.178 RESID 277 (N): CA 52.664 52.664 52.877 -0.213 RESID 277 (N): CB 38.477 38.477 38.995 -0.518 RESID 277 (N): H 8.300 8.300 7.945 0.355 RESID 278 (M): N 119.303 119.303 118.534 0.769 RESID 278 (M): HA 4.386 4.386 4.265 0.121 RESID 278 (M): C 179.724 179.724 175.768 3.956 RESID 278 (M): CA 55.470 55.470 56.803 -1.333 RESID 278 (M): CB 34.682 34.682 33.975 0.707 RESID 278 (M): H 7.618 7.618 7.579 0.039 RESID 279 (L): N 125.212 125.212 119.585 5.627 RESID 279 (L): HA 4.102 4.102 4.157 -0.055 RESID 279 (L): C 178.970 178.970 175.383 3.587 RESID 279 (L): CA 53.491 53.491 53.431 0.061 RESID 279 (L): CB 43.629 43.629 43.977 -0.348 RESID 279 (L): H 8.360 8.360 8.473 -0.113 RESID 280 (F): N 117.908 117.908 121.349 -3.441 RESID 280 (F): HA 5.669 5.669 4.831 0.838 RESID 280 (F): C 177.956 177.956 176.407 1.549 RESID 280 (F): CA 55.228 55.228 55.188 0.040 RESID 280 (F): CB 40.577 40.577 39.297 1.280 RESID 280 (F): H 8.196 8.196 7.958 0.238 RESID 281 (C): N 125.155 125.155 125.795 -0.640 RESID 281 (C): HA 4.776 4.776 4.756 0.020 RESID 281 (C): C 174.789 174.789 175.984 -1.195 RESID 281 (C): CA 59.909 59.909 58.805 1.104 RESID 281 (C): CB 31.958 31.958 29.043 2.915 RESID 281 (C): H 9.346 9.346 8.774 0.572 RESID 282 (D): N 131.735 131.735 128.204 3.531 RESID 282 (D): HA 4.620 4.620 4.704 -0.084 RESID 282 (D): C 178.276 178.276 176.050 2.226 RESID 282 (D): CA 57.913 57.913 56.285 1.627 RESID 282 (D): CB 42.929 42.929 41.257 1.673 RESID 282 (D): H 9.475 9.475 9.029 0.446 RESID 283 (S): N 116.429 116.429 111.770 4.659 RESID 283 (S): HA 4.612 4.612 4.736 -0.124 RESID 283 (S): C 178.316 178.316 175.026 3.290 RESID 283 (S): CA 59.403 59.403 59.859 -0.456 RESID 283 (S): CB 63.466 63.466 64.878 -1.412 RESID 283 (S): H 9.715 9.715 7.689 2.026 RESID 284 (C): N 118.698 118.698 115.349 3.349 RESID 284 (C): HA 4.647 4.647 4.781 -0.134 RESID 284 (C): C 179.797 179.797 174.353 5.444 RESID 284 (C): CA 58.682 58.682 57.364 1.319 RESID 284 (C): CB 33.336 33.336 29.868 3.468 RESID 284 (C): H 8.070 8.070 7.523 0.547 RESID 285 (D): N 120.561 120.561 119.198 1.363 RESID 285 (D): HA 4.755 4.755 4.382 0.373 RESID 285 (D): C 178.127 178.127 176.070 2.057 RESID 285 (D): CA 57.283 57.283 56.023 1.260 RESID 285 (D): CB 45.137 45.137 39.472 5.665 RESID 285 (D): H 8.112 8.112 8.310 -0.198 RESID 286 (R): N 119.824 119.824 121.358 -1.534 RESID 286 (R): HA 4.041 4.041 4.172 -0.131 RESID 286 (R): C 177.351 177.351 176.991 0.360 RESID 286 (R): CA 58.666 58.666 57.413 1.253 RESID 286 (R): CB 31.591 31.591 30.469 1.122 RESID 286 (R): H 8.916 8.916 7.506 1.410 RESID 287 (G): N 106.136 106.136 109.770 -3.634 RESID 287 (G): C 181.046 181.046 172.708 8.338 RESID 287 (G): CA 44.108 44.108 44.331 -0.223 RESID 287 (G): H 9.056 9.056 8.418 0.638 RESID 288 (F): N 119.000 119.000 121.689 -2.689 RESID 288 (F): HA 5.474 5.474 4.725 0.749 RESID 288 (F): C 177.169 177.169 175.018 2.151 RESID 288 (F): CA 56.048 56.048 56.906 -0.858 RESID 288 (F): CB 44.719 44.719 43.259 1.460 RESID 288 (F): H 8.705 8.705 8.843 -0.138 RESID 289 (H): N 122.062 122.062 123.439 -1.377 RESID 289 (H): HA 4.661 4.661 4.437 0.224 RESID 289 (H): C 175.027 175.027 176.200 -1.173 RESID 289 (H): CA 58.441 58.441 58.405 0.036 RESID 289 (H): CB 30.009 30.009 30.456 -0.447 RESID 289 (H): H 8.755 8.755 8.632 0.123 RESID 290 (M): N 124.713 124.713 123.122 1.591 RESID 290 (M): HA 3.849 3.849 3.913 -0.064 RESID 290 (M): C 174.913 174.913 177.718 -2.805 RESID 290 (M): CA 61.039 61.039 60.527 0.512 RESID 290 (M): CB 32.635 32.635 32.950 -0.315 RESID 290 (M): H 8.946 8.946 9.014 -0.068 RESID 291 (E): N 115.775 115.775 116.094 -0.319 RESID 291 (E): HA 4.237 4.237 4.210 0.027 RESID 291 (E): C 176.818 176.818 176.839 -0.021 RESID 291 (E): CA 58.340 58.340 58.672 -0.333 RESID 291 (E): CB 28.537 28.537 28.955 -0.418 RESID 291 (E): H 9.868 9.868 8.702 1.166 RESID 292 (C): N 118.568 118.568 118.431 0.137 RESID 292 (C): HA 4.378 4.378 4.470 -0.092 RESID 292 (C): C 177.626 177.626 176.106 1.520 RESID 292 (C): CA 60.264 60.264 59.626 0.638 RESID 292 (C): CB 30.836 30.836 26.686 4.150 RESID 292 (C): H 7.795 7.795 7.461 0.334 RESID 293 (C): N 119.120 119.120 120.597 -1.477 RESID 293 (C): HA 4.213 4.213 4.407 -0.194 RESID 293 (C): C 181.398 181.398 173.551 7.847 RESID 293 (C): CA 61.151 61.151 61.313 -0.162 RESID 293 (C): CB 29.148 29.148 28.268 0.880 RESID 293 (C): H 6.903 6.903 8.386 -1.483 RESID 294 (D): N 119.087 119.087 125.958 -6.871 RESID 294 (D): HA 4.904 4.904 5.034 -0.130 RESID 294 (D): CA 50.151 50.151 51.530 -1.379 RESID 294 (D): CB 43.224 43.224 43.213 0.011 RESID 294 (D): H 7.886 7.886 8.372 -0.486 RESID 295 (P): HA 5.148 5.148 4.689 0.459 RESID 295 (P): CA 62.306 62.306 61.505 0.801 RESID 295 (P): CB 32.939 32.939 31.297 1.642 RESID 296 (P): HA 4.203 4.203 4.676 -0.473 RESID 296 (P): C 176.442 176.442 176.631 -0.189 RESID 296 (P): CA 63.385 63.385 63.316 0.069 RESID 296 (P): CB 32.020 32.020 32.290 -0.270 RESID 297 (L): N 122.426 122.426 123.474 -1.048 RESID 297 (L): HA 4.633 4.633 4.576 0.057 RESID 297 (L): C 176.489 176.489 177.310 -0.821 RESID 297 (L): CA 53.747 53.747 54.480 -0.733 RESID 297 (L): CB 44.388 44.388 43.065 1.323 RESID 297 (L): H 7.748 7.748 7.961 -0.213 RESID 298 (T): HA 4.311 4.311 4.394 -0.083 RESID 298 (T): C 179.279 179.279 174.910 4.369 RESID 298 (T): CA 61.422 61.422 62.404 -0.982 RESID 298 (T): CB 69.485 69.485 69.776 -0.291 RESID 299 (R): N 119.963 119.963 120.027 -0.064 RESID 299 (R): HA 4.409 4.409 4.485 -0.076 RESID 299 (R): C 178.617 178.617 174.177 4.440 RESID 299 (R): CA 54.247 54.247 54.783 -0.536 RESID 299 (R): CB 32.795 32.795 30.962 1.833 RESID 299 (R): H 7.386 7.386 7.519 -0.133 RESID 300 (M): N 123.915 123.915 122.270 1.645 RESID 300 (M): HA 4.425 4.425 4.469 -0.044 RESID 300 (M): C 178.876 178.876 174.903 3.973 RESID 300 (M): CA 53.493 53.493 54.485 -0.992 RESID 300 (M): CB 31.377 31.377 32.725 -1.348 RESID 300 (M): H 8.747 8.747 8.464 0.283 RESID 301 (P): HA 4.413 4.413 4.450 -0.037 RESID 301 (P): C 177.053 177.053 176.130 0.923 RESID 301 (P): CA 62.852 62.852 62.631 0.221 RESID 301 (P): CB 32.085 32.085 32.225 -0.140 RESID 302 (K): N 121.496 121.496 121.457 0.039 RESID 302 (K): HA 4.403 4.403 4.466 -0.063 RESID 302 (K): C 176.428 176.428 177.124 -0.696 RESID 302 (K): CA 55.624 55.624 55.992 -0.368 RESID 302 (K): CB 32.934 32.934 31.010 1.924 RESID 302 (K): H 8.439 8.439 8.519 -0.080 RESID 303 (G): N 110.749 110.749 113.333 -2.584 RESID 303 (G): C 180.490 180.490 173.789 6.701 RESID 303 (G): CA 44.422 44.422 44.497 -0.075 RESID 303 (G): H 8.246 8.246 8.273 -0.027 RESID 304 (M): N 120.938 120.938 121.627 -0.689 RESID 304 (M): HA 4.424 4.424 4.662 -0.238 RESID 304 (M): C 177.863 177.863 175.775 2.088 RESID 304 (M): CA 56.367 56.367 55.641 0.726 RESID 304 (M): CB 33.525 33.525 33.677 -0.152 RESID 304 (M): H 8.264 8.264 8.289 -0.025 RESID 305 (W): N 128.836 128.836 126.997 1.839 RESID 305 (W): HA 4.562 4.562 4.972 -0.410 RESID 305 (W): C 180.941 180.941 174.030 6.911 RESID 305 (W): CA 59.611 59.611 56.454 3.157 RESID 305 (W): CB 30.463 30.463 31.756 -1.293 RESID 305 (W): H 9.555 9.555 9.419 0.136 RESID 306 (I): N 126.194 126.194 125.351 0.843 RESID 306 (I): HA 4.768 4.768 4.112 0.656 RESID 306 (I): C 178.370 178.370 174.807 3.563 RESID 306 (I): CA 57.668 57.668 57.656 0.012 RESID 306 (I): CB 39.435 39.435 40.467 -1.032 RESID 306 (I): H 6.871 6.871 7.466 -0.595 RESID 307 (C): N 132.227 132.227 122.445 9.782 RESID 307 (C): HA 3.361 3.361 3.970 -0.609 RESID 307 (C): C 178.670 178.670 176.356 2.314 RESID 307 (C): CA 57.976 57.976 56.092 1.884 RESID 307 (C): CB 34.859 34.859 30.634 4.225 RESID 307 (C): H 9.208 9.208 7.925 1.283 RESID 308 (Q): N 113.729 113.729 121.193 -7.464 RESID 308 (Q): HA 3.946 3.946 3.873 0.073 RESID 308 (Q): C 177.272 177.272 176.201 1.071 RESID 308 (Q): CA 56.675 56.675 58.233 -1.558 RESID 308 (Q): CB 27.957 27.957 27.774 0.183 RESID 308 (Q): H 7.881 7.881 8.379 -0.498 RESID 309 (I): N 124.882 124.882 117.177 7.705 RESID 309 (I): HA 3.832 3.832 3.920 -0.088 RESID 309 (I): C 175.190 175.190 177.300 -2.110 RESID 309 (I): CA 64.170 64.170 62.857 1.313 RESID 309 (I): CB 37.521 37.521 37.852 -0.331 RESID 309 (I): H 8.785 8.785 7.444 1.341 RESID 310 (C): N 124.112 124.112 118.226 5.886 RESID 310 (C): HA 3.759 3.759 4.302 -0.543 RESID 310 (C): CA 63.763 63.763 60.306 3.457 RESID 310 (C): CB 29.277 29.277 28.477 0.800 RESID 310 (C): H 8.145 8.145 7.452 0.693 RESID 311 (R): N 119.148 119.148 118.654 0.494 RESID 311 (R): HA 4.368 4.368 4.695 -0.327 RESID 311 (R): CA 53.726 53.726 53.621 0.105 RESID 311 (R): CB 30.758 30.758 31.495 -0.737 RESID 311 (R): H 7.926 7.926 7.931 -0.005 RESID 312 (P): HA 4.479 4.479 4.478 0.001 RESID 312 (P): C 177.008 177.008 177.196 -0.188 RESID 312 (P): CA 63.475 63.475 63.144 0.331 RESID 312 (P): CB 31.987 31.987 32.033 -0.046 N HA C CA CB H RESID 208 (I): 4.783 0.286 4.742 -0.774 2.672 0.283 RESID 209 (C): 4.753 -0.814 -0.016 0.478 1.169 0.610 RESID 210 (S): 1.073 -0.207 4.835 0.507 0.335 0.584 RESID 211 (F): 2.244 -0.208 0.561 0.726 -0.254 1.502 RESID 212 (C): 2.999 0.121 1.903 1.292 3.542 0.486 RESID 213 (L): 0.020 0.105 1.310 1.701 -1.711 0.149 RESID 214 (G): 5.093 ----- 5.964 -0.272 ----- 1.562 RESID 215 (T): -4.948 0.149 -1.114 -0.098 2.351 -0.163 RESID 216 (K): 1.468 0.715 -1.210 -2.304 -0.500 0.647 RESID 217 (E): 1.203 -0.090 0.476 0.054 0.935 -0.275 RESID 218 (Q): -0.907 -0.572 7.086 0.011 1.528 -0.649 RESID 219 (N): 3.204 -0.258 -1.455 -0.349 -3.432 0.948 RESID 220 (R): -0.519 -0.035 -0.632 0.539 -0.406 -0.701 RESID 221 (E): -0.101 -0.099 3.392 0.043 1.000 -0.312 RESID 222 (K): -3.581 -0.413 4.007 -0.818 -2.310 0.217 RESID 223 (K): 0.888 0.142 5.985 0.160 0.420 0.081 RESID 224 (P): ----- -0.465 ----- 0.071 -0.120 ----- RESID 225 (E): 0.695 -0.429 6.124 1.005 -1.407 -0.887 RESID 226 (E): 1.293 -0.107 3.282 -0.556 -0.364 -0.260 RESID 227 (L): -7.749 0.142 -0.662 -0.004 0.437 -0.145 RESID 228 (I): -4.392 0.205 2.793 -1.343 1.120 0.296 RESID 229 (S): -4.914 0.647 7.035 -0.322 1.451 -0.015 RESID 230 (C): 3.830 -0.413 -0.349 0.971 2.228 0.757 RESID 231 (A): 3.134 -0.243 -0.698 1.307 0.970 0.191 RESID 232 (D): -0.371 0.133 -0.281 1.759 0.807 0.732 RESID 233 (C): 3.824 -0.133 0.512 0.174 1.974 0.615 RESID 234 (G): 1.214 ----- 5.980 1.281 ----- -0.346 RESID 235 (N): 0.348 0.153 1.862 0.533 0.779 1.145 RESID 236 (S): -1.192 0.491 6.120 -0.268 0.407 0.186 RESID 237 (G): -0.222 ----- 7.988 -0.573 ----- 0.917 RESID 238 (H): 1.548 0.281 4.037 0.139 1.279 0.885 RESID 239 (P): ----- -0.304 ----- 0.488 -0.460 ----- RESID 240 (S): -1.247 -0.121 -2.495 -1.120 ----- 1.006 RESID 241 (C): 5.017 -0.272 1.315 2.033 2.877 -1.188 RESID 242 (L): 3.411 -0.391 2.554 1.185 -0.035 -0.037 RESID 243 (K): -2.983 -0.242 1.449 0.076 -1.193 0.020 RESID 244 (F): -0.311 0.067 0.434 -1.385 -2.191 -0.244 RESID 245 (S): 2.365 -0.078 5.599 0.027 -1.546 -0.099 RESID 246 (P): ----- 0.062 -2.803 0.121 -0.209 ----- RESID 247 (E): -1.737 -0.171 -4.047 0.962 -0.528 0.174 RESID 248 (L): 1.869 -0.101 -3.279 0.542 0.029 -0.242 RESID 249 (T): -0.846 0.340 1.643 0.566 -0.768 -0.633 RESID 250 (V): -2.569 -0.230 -2.691 0.940 1.089 -0.280 RESID 251 (R): -1.508 -0.066 -5.765 0.593 -0.163 -0.356 RESID 252 (V): -4.700 0.065 -3.145 -1.273 -0.440 0.018 RESID 253 (K): -1.543 0.017 -0.703 -0.069 0.144 -0.236 RESID 254 (A): 0.115 0.094 0.317 -0.669 -0.207 -0.131 RESID 255 (L): 1.239 -0.120 2.371 0.702 -1.430 -0.206 RESID 256 (R): ----- 0.164 3.841 -1.101 -2.042 ----- RESID 257 (W): 3.666 -0.390 4.738 2.767 -2.240 -0.066 RESID 258 (Q): -1.469 0.808 6.263 -1.699 1.626 -0.114 RESID 259 (C): 3.516 -0.112 1.770 1.334 1.259 0.969 RESID 260 (I): -2.764 0.008 0.507 -1.081 -0.220 -0.325 RESID 261 (E): 2.771 -0.121 -2.181 0.061 0.169 0.081 RESID 262 (C): 4.345 -0.606 3.261 2.027 2.590 0.275 RESID 263 (K): -3.710 -0.639 0.953 -0.393 -1.138 -0.712 RESID 264 (T): 2.134 -0.213 7.181 -1.624 -0.560 0.157 RESID 265 (C): 4.636 -0.703 -0.667 -0.460 3.188 0.465 RESID 266 (S): 5.258 -0.323 5.054 2.695 0.930 0.919 RESID 267 (S): 0.672 0.324 2.517 -1.236 0.273 1.367 RESID 268 (C): 2.974 -0.362 ----- 0.671 2.165 0.043 RESID 269 (R): -0.823 -0.073 3.750 -0.129 0.516 -0.309 RESID 270 (D): 3.092 -0.085 1.015 0.809 -1.474 0.064 RESID 271 (Q): 2.754 -0.268 -0.498 -0.224 -0.857 0.216 RESID 272 (G): 0.346 ----- 5.109 0.037 ----- 0.632 RESID 273 (K): -0.729 0.314 1.164 -0.281 0.232 -0.634 RESID 274 (N): ----- -0.352 2.031 0.071 -1.337 ----- RESID 275 (A): 1.025 0.053 -2.785 -2.450 0.168 0.788 RESID 276 (D): 3.033 0.079 0.393 -0.786 -0.264 -0.450 RESID 277 (N): 0.032 0.035 4.178 -0.213 -0.518 0.355 RESID 278 (M): 0.769 0.121 3.956 -1.333 0.707 0.039 RESID 279 (L): 5.627 -0.055 3.587 0.061 -0.348 -0.113 RESID 280 (F): -3.441 0.838 1.549 0.040 1.280 0.238 RESID 281 (C): -0.640 0.020 -1.195 1.104 2.915 0.572 RESID 282 (D): 3.531 -0.084 2.226 1.627 1.673 0.446 RESID 283 (S): 4.659 -0.124 3.290 -0.456 -1.412 2.026 RESID 284 (C): 3.349 -0.134 5.444 1.319 3.468 0.547 RESID 285 (D): 1.363 0.373 2.057 1.260 5.665 -0.198 RESID 286 (R): -1.534 -0.131 0.360 1.253 1.122 1.410 RESID 287 (G): -3.634 ----- 8.338 -0.223 ----- 0.638 RESID 288 (F): -2.689 0.749 2.151 -0.858 1.460 -0.138 RESID 289 (H): -1.377 0.224 -1.173 0.036 -0.447 0.123 RESID 290 (M): 1.591 -0.064 -2.805 0.512 -0.315 -0.068 RESID 291 (E): -0.319 0.027 -0.021 -0.333 -0.418 1.166 RESID 292 (C): 0.137 -0.092 1.520 0.638 4.150 0.334 RESID 293 (C): -1.477 -0.194 7.847 -0.162 0.880 -1.483 RESID 294 (D): -6.871 -0.130 ----- -1.379 0.011 -0.486 RESID 295 (P): ----- 0.459 ----- 0.801 1.642 ----- RESID 296 (P): ----- -0.473 -0.189 0.069 -0.270 ----- RESID 297 (L): -1.048 0.057 -0.821 -0.733 1.323 -0.213 RESID 298 (T): ----- -0.083 4.369 -0.982 -0.291 ----- RESID 299 (R): -0.064 -0.076 4.440 -0.536 1.833 -0.133 RESID 300 (M): 1.645 -0.044 3.973 -0.992 -1.348 0.283 RESID 301 (P): ----- -0.037 0.923 0.221 -0.140 ----- RESID 302 (K): 0.039 -0.063 -0.696 -0.368 1.924 -0.080 RESID 303 (G): -2.584 ----- 6.701 -0.075 ----- -0.027 RESID 304 (M): -0.689 -0.238 2.088 0.726 -0.152 -0.025 RESID 305 (W): 1.839 -0.410 6.911 3.157 -1.293 0.136 RESID 306 (I): 0.843 0.656 3.563 0.012 -1.032 -0.595 RESID 307 (C): 9.782 -0.609 2.314 1.884 4.225 1.283 RESID 308 (Q): -7.464 0.073 1.071 -1.558 0.183 -0.498 RESID 309 (I): 7.705 -0.088 -2.110 1.313 -0.331 1.341 RESID 310 (C): 5.886 -0.543 ----- 3.457 0.800 0.693 RESID 311 (R): 0.494 -0.327 ----- 0.105 -0.737 -0.005 RESID 312 (P): ----- 0.001 -0.188 0.331 -0.046 ----- DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 95 Average Difference: -0.605 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 112 Average Difference: 0.048 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 3.591 ppm Count: 99 Average Difference: -1.917 +/- 3.052 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 106 Average Difference: -0.173 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.594 ppm Count: 99 Average Difference: -0.391 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 95 Average Difference: -0.185 +/- 0.623 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.612 -0.202 RESID 207 (P): C 178.375 178.375 176.064 2.311 RESID 207 (P): CA 63.767 63.767 62.554 1.213 RESID 207 (P): CB 30.886 30.886 29.704 1.182 RESID 208 (I): N 117.219 117.219 118.081 -0.862 RESID 208 (I): HA 4.536 4.536 4.596 -0.060 RESID 208 (I): C 179.146 179.146 174.491 4.655 RESID 208 (I): CA 58.339 58.339 58.687 -0.347 RESID 208 (I): CB 42.331 42.331 40.330 2.002 RESID 208 (I): H 7.432 7.432 7.655 -0.223 RESID 209 (C): N 125.214 125.214 121.999 3.215 RESID 209 (C): HA 3.977 3.977 4.896 -0.919 RESID 209 (C): C 176.563 176.563 176.301 0.262 RESID 209 (C): CA 57.732 57.732 58.682 -0.951 RESID 209 (C): CB 30.994 30.994 28.053 2.941 RESID 209 (C): H 8.649 8.649 8.364 0.285 RESID 210 (S): N 125.162 125.162 123.099 2.063 RESID 210 (S): HA 4.033 4.033 4.331 -0.298 RESID 210 (S): C 179.627 179.627 174.507 5.120 RESID 210 (S): CA 61.188 61.188 60.959 0.229 RESID 210 (S): CB 63.246 63.246 63.234 0.012 RESID 210 (S): H 9.038 9.038 8.816 0.222 RESID 211 (F): N 120.857 120.857 119.304 1.553 RESID 211 (F): HA 4.402 4.402 4.649 -0.247 RESID 211 (F): C 176.944 176.944 176.673 0.271 RESID 211 (F): CA 60.438 60.438 59.491 0.947 RESID 211 (F): CB 40.057 40.057 39.740 0.317 RESID 211 (F): H 8.909 8.909 8.023 0.886 RESID 212 (C): N 116.889 116.889 114.701 2.188 RESID 212 (C): HA 4.950 4.950 4.960 -0.010 RESID 212 (C): C 177.348 177.348 175.419 1.929 RESID 212 (C): CA 58.542 58.542 57.081 1.460 RESID 212 (C): CB 32.484 32.484 29.557 2.927 RESID 212 (C): H 8.193 8.193 7.838 0.355 RESID 213 (L): N 119.860 119.860 120.011 -0.151 RESID 213 (L): HA 4.291 4.291 4.187 0.104 RESID 213 (L): C 177.769 177.769 176.422 1.347 RESID 213 (L): CA 57.071 57.071 55.342 1.729 RESID 213 (L): CB 38.065 38.065 40.213 -2.148 RESID 213 (L): H 8.078 8.078 8.035 0.043 RESID 214 (G): N 110.164 110.164 105.103 5.061 RESID 214 (G): C 179.682 179.682 174.023 5.659 RESID 214 (G): CA 43.393 43.393 43.788 -0.395 RESID 214 (G): H 9.083 9.083 7.554 1.529 RESID 215 (T): N 107.402 107.402 114.510 -7.108 RESID 215 (T): HA 4.911 4.911 4.743 0.168 RESID 215 (T): C 175.798 175.798 176.569 -0.771 RESID 215 (T): CA 60.287 60.287 60.487 -0.201 RESID 215 (T): CB 72.952 72.952 70.800 2.152 RESID 215 (T): H 7.886 7.886 8.170 -0.284 RESID 216 (K): N 120.544 120.544 119.336 1.208 RESID 216 (K): HA 4.940 4.940 4.336 0.604 RESID 216 (K): C 176.739 176.739 177.750 -1.011 RESID 216 (K): CA 57.260 57.260 59.164 -1.904 RESID 216 (K): CB 31.418 31.418 31.629 -0.211 RESID 216 (K): H 9.323 9.323 8.681 0.642 RESID 217 (E): N 117.960 117.960 116.943 1.017 RESID 217 (E): HA 4.178 4.178 4.409 -0.231 RESID 217 (E): C 177.263 177.263 176.214 1.049 RESID 217 (E): CA 57.289 57.289 55.862 1.427 RESID 217 (E): CB 30.212 30.212 29.628 0.584 RESID 217 (E): H 8.030 8.030 7.707 0.323 RESID 218 (Q): N 117.536 117.536 118.917 -1.381 RESID 218 (Q): HA 3.930 3.930 4.506 -0.576 RESID 218 (Q): C 180.738 180.738 173.618 7.120 RESID 218 (Q): CA 55.303 55.303 55.795 -0.492 RESID 218 (Q): CB 32.489 32.489 31.298 1.191 RESID 218 (Q): H 7.298 7.298 8.051 -0.753 RESID 219 (N): N 124.282 124.282 120.307 3.975 RESID 219 (N): HA 4.116 4.116 4.477 -0.361 RESID 219 (N): C 175.692 175.692 176.949 -1.257 RESID 219 (N): CA 51.233 51.233 51.133 0.100 RESID 219 (N): CB 36.346 36.346 40.009 -3.663 RESID 219 (N): H 8.693 8.693 8.195 0.498 RESID 220 (R): N 119.114 119.114 119.488 -0.374 RESID 220 (R): HA 3.984 3.984 3.999 -0.015 RESID 220 (R): C 175.619 175.619 176.125 -0.506 RESID 220 (R): CA 59.703 59.703 59.233 0.470 RESID 220 (R): CB 29.998 29.998 30.360 -0.362 RESID 220 (R): H 8.074 8.074 8.779 -0.705 RESID 221 (E): N 116.768 116.768 117.085 -0.317 RESID 221 (E): HA 4.330 4.330 4.397 -0.067 RESID 221 (E): C 178.806 178.806 175.472 3.334 RESID 221 (E): CA 55.302 55.302 55.534 -0.232 RESID 221 (E): CB 29.462 29.462 28.376 1.086 RESID 221 (E): H 7.479 7.479 7.769 -0.290 RESID 222 (K): N 113.528 113.528 116.434 -2.906 RESID 222 (K): HA 3.504 3.504 3.876 -0.372 RESID 222 (K): C 178.780 178.780 175.113 3.667 RESID 222 (K): CA 56.933 56.933 57.857 -0.924 RESID 222 (K): CB 28.448 28.448 30.697 -2.249 RESID 222 (K): H 8.141 8.141 8.074 0.067 RESID 223 (K): N 118.859 118.859 120.852 -1.993 RESID 223 (K): HA 4.772 4.772 4.569 0.203 RESID 223 (K): C 180.241 180.241 174.510 5.731 RESID 223 (K): CA 53.025 53.025 53.196 -0.171 RESID 223 (K): CB 33.783 33.783 33.857 -0.074 RESID 223 (K): H 7.704 7.704 7.845 -0.141 RESID 224 (P): HA 4.170 4.170 4.534 -0.364 RESID 224 (P): CA 63.143 63.143 62.792 0.351 RESID 224 (P): CB 31.879 31.879 32.087 -0.207 RESID 225 (E): N 124.417 124.417 123.316 1.101 RESID 225 (E): HA 4.099 4.099 4.482 -0.383 RESID 225 (E): C 180.423 180.423 174.266 6.157 RESID 225 (E): CA 56.664 56.664 55.634 1.030 RESID 225 (E): CB 31.525 31.525 33.069 -1.544 RESID 225 (E): H 8.153 8.153 8.988 -0.835 RESID 226 (E): N 124.253 124.253 123.769 0.484 RESID 226 (E): HA 4.095 4.095 4.166 -0.071 RESID 226 (E): C 178.924 178.924 175.006 3.918 RESID 226 (E): CA 56.785 56.785 57.239 -0.454 RESID 226 (E): CB 30.105 30.105 30.392 -0.287 RESID 226 (E): H 8.331 8.331 8.454 -0.123 RESID 227 (L): N 116.619 116.619 126.146 -9.527 RESID 227 (L): HA 4.407 4.407 4.355 0.052 RESID 227 (L): C 175.875 175.875 176.581 -0.706 RESID 227 (L): CA 53.774 53.774 54.399 -0.625 RESID 227 (L): CB 43.487 43.487 43.405 0.082 RESID 227 (L): H 8.134 8.134 8.402 -0.268 RESID 228 (I): N 121.137 121.137 126.631 -5.494 RESID 228 (I): HA 4.328 4.328 4.036 0.292 RESID 228 (I): C 178.208 178.208 175.367 2.841 RESID 228 (I): CA 59.563 59.563 60.629 -1.065 RESID 228 (I): CB 38.786 38.786 36.306 2.479 RESID 228 (I): H 8.532 8.532 8.792 -0.260 RESID 229 (S): N 118.669 118.669 123.606 -4.937 RESID 229 (S): HA 5.441 5.441 4.500 0.941 RESID 229 (S): C 180.829 180.829 173.727 7.102 RESID 229 (S): CA 57.125 57.125 58.609 -1.484 RESID 229 (S): CB 65.532 65.532 63.836 1.696 RESID 229 (S): H 8.551 8.551 8.258 0.293 RESID 230 (C): N 127.734 127.734 125.643 2.091 RESID 230 (C): HA 4.395 4.395 4.691 -0.296 RESID 230 (C): C 175.619 175.619 176.063 -0.444 RESID 230 (C): CA 59.416 59.416 58.457 0.959 RESID 230 (C): CB 30.642 30.642 28.220 2.422 RESID 230 (C): H 9.173 9.173 8.313 0.860 RESID 231 (A): N 134.201 134.201 130.554 3.647 RESID 231 (A): HA 4.107 4.107 4.279 -0.172 RESID 231 (A): C 176.556 176.556 177.182 -0.626 RESID 231 (A): CA 54.665 54.665 53.598 1.067 RESID 231 (A): CB 19.545 19.545 18.634 0.911 RESID 231 (A): H 9.264 9.264 9.202 0.062 RESID 232 (D): N 118.648 118.648 117.844 0.804 RESID 232 (D): HA 4.833 4.833 4.644 0.189 RESID 232 (D): C 176.623 176.623 177.017 -0.394 RESID 232 (D): CA 56.777 56.777 55.438 1.339 RESID 232 (D): CB 43.468 43.468 42.672 0.796 RESID 232 (D): H 8.878 8.878 7.834 1.044 RESID 233 (C): N 119.116 119.116 115.772 3.344 RESID 233 (C): HA 4.907 4.907 5.073 -0.166 RESID 233 (C): C 176.778 176.778 176.347 0.431 RESID 233 (C): CA 59.007 59.007 58.965 0.042 RESID 233 (C): CB 32.707 32.707 30.432 2.275 RESID 233 (C): H 8.462 8.462 7.851 0.611 RESID 234 (G): N 111.890 111.890 110.743 1.147 RESID 234 (G): C 180.408 180.408 173.314 7.094 RESID 234 (G): CA 46.126 46.126 44.953 1.173 RESID 234 (G): H 7.611 7.611 7.958 -0.347 RESID 235 (N): N 122.613 122.613 122.957 -0.344 RESID 235 (N): HA 4.658 4.658 4.515 0.143 RESID 235 (N): C 177.177 177.177 175.142 2.035 RESID 235 (N): CA 54.845 54.845 54.666 0.179 RESID 235 (N): CB 39.021 39.021 38.140 0.881 RESID 235 (N): H 9.045 9.045 7.672 1.373 RESID 236 (S): N 118.377 118.377 119.384 -1.007 RESID 236 (S): HA 6.012 6.012 5.267 0.745 RESID 236 (S): C 180.053 180.053 173.812 6.241 RESID 236 (S): CA 57.368 57.368 56.701 0.667 RESID 236 (S): CB 66.815 66.815 66.488 0.327 RESID 236 (S): H 8.878 8.878 8.000 0.878 RESID 237 (G): N 106.459 106.459 105.675 0.784 RESID 237 (G): C 180.702 180.702 172.278 8.424 RESID 237 (G): CA 44.835 44.835 45.178 -0.343 RESID 237 (G): H 8.899 8.899 7.591 1.308 RESID 238 (H): N 124.158 124.158 120.718 3.440 RESID 238 (H): HA 4.979 4.979 4.828 0.151 RESID 238 (H): C 178.842 178.842 174.622 4.220 RESID 238 (H): CA 56.387 56.387 55.241 1.146 RESID 238 (H): CB 30.567 30.567 29.338 1.229 RESID 238 (H): H 8.758 8.758 7.747 1.011 RESID 239 (P): HA 3.645 3.645 3.798 -0.153 RESID 239 (P): CA 66.598 66.598 65.827 0.771 RESID 239 (P): CB 31.311 31.311 31.808 -0.497 RESID 240 (S): N 112.141 112.141 113.610 -1.469 RESID 240 (S): HA 4.080 4.080 4.193 -0.113 RESID 240 (S): C 174.410 174.410 176.189 -1.779 RESID 240 (S): CA 61.053 61.053 61.461 -0.408 RESID 240 (S): H 9.455 9.455 8.120 1.335 RESID 241 (C): N 125.662 125.662 118.904 6.758 RESID 241 (C): HA 3.916 3.916 4.171 -0.255 RESID 241 (C): C 177.170 177.170 175.753 1.417 RESID 241 (C): CA 63.436 63.436 61.186 2.250 RESID 241 (C): CB 29.452 29.452 26.560 2.892 RESID 241 (C): H 7.098 7.098 8.213 -1.115 RESID 242 (L): N 119.600 119.600 116.245 3.355 RESID 242 (L): HA 3.254 3.254 3.774 -0.520 RESID 242 (L): C 178.690 178.690 175.994 2.696 RESID 242 (L): CA 55.586 55.586 54.643 0.943 RESID 242 (L): CB 41.140 41.140 41.825 -0.685 RESID 242 (L): H 7.540 7.540 7.467 0.073 RESID 243 (K): N 111.997 111.997 115.498 -3.501 RESID 243 (K): HA 3.681 3.681 3.972 -0.291 RESID 243 (K): C 177.204 177.204 175.705 1.499 RESID 243 (K): CA 56.885 56.885 57.129 -0.244 RESID 243 (K): CB 28.150 28.150 29.381 -1.231 RESID 243 (K): H 7.341 7.341 7.288 0.053 RESID 244 (F): N 118.379 118.379 119.332 -0.953 RESID 244 (F): HA 4.912 4.912 4.612 0.300 RESID 244 (F): C 176.599 176.599 175.802 0.797 RESID 244 (F): CA 53.419 53.419 55.951 -2.532 RESID 244 (F): CB 38.367 38.367 40.467 -2.100 RESID 244 (F): H 7.799 7.799 8.660 -0.861 RESID 245 (S): N 120.314 120.314 117.078 3.236 RESID 245 (S): HA 4.694 4.694 4.760 -0.066 RESID 245 (S): C 179.449 179.449 174.052 5.397 RESID 245 (S): CA 56.382 56.382 56.665 -0.283 RESID 245 (S): CB 62.474 62.474 63.873 -1.399 RESID 245 (S): H 8.507 8.507 8.468 0.039 RESID 246 (P): HA 4.237 4.237 4.145 0.092 RESID 246 (P): C 175.720 175.720 178.202 -2.482 RESID 246 (P): CA 66.068 66.068 65.798 0.270 RESID 246 (P): CB 31.676 31.676 31.862 -0.186 RESID 247 (E): N 116.661 116.661 117.396 -0.735 RESID 247 (E): HA 3.947 3.947 4.063 -0.116 RESID 247 (E): C 174.525 174.525 178.013 -3.488 RESID 247 (E): CA 60.126 60.126 58.895 1.231 RESID 247 (E): CB 28.702 28.702 29.113 -0.411 RESID 247 (E): H 8.670 8.670 8.626 0.044 RESID 248 (L): N 123.718 123.718 120.673 3.045 RESID 248 (L): HA 4.034 4.034 4.199 -0.165 RESID 248 (L): C 175.452 175.452 178.787 -3.335 RESID 248 (L): CA 57.924 57.924 57.650 0.274 RESID 248 (L): CB 41.611 41.611 41.535 0.076 RESID 248 (L): H 7.775 7.775 7.867 -0.092 RESID 249 (T): N 115.509 115.509 116.461 -0.952 RESID 249 (T): HA 4.284 4.284 4.043 0.241 RESID 249 (T): C 178.469 178.469 176.822 1.647 RESID 249 (T): CA 68.032 68.032 67.796 0.235 RESID 249 (T): CB 67.965 67.965 68.379 -0.414 RESID 249 (T): H 8.117 8.117 8.773 -0.656 RESID 250 (V): N 117.059 117.059 120.575 -3.516 RESID 250 (V): HA 3.495 3.495 3.713 -0.218 RESID 250 (V): C 175.032 175.032 177.711 -2.679 RESID 250 (V): CA 66.232 66.232 66.053 0.179 RESID 250 (V): CB 31.938 31.938 31.455 0.483 RESID 250 (V): H 7.192 7.192 7.422 -0.230 RESID 251 (R): N 119.052 119.052 120.001 -0.949 RESID 251 (R): HA 4.032 4.032 4.127 -0.095 RESID 251 (R): C 173.623 173.623 179.409 -5.786 RESID 251 (R): CA 59.080 59.080 58.663 0.417 RESID 251 (R): CB 29.660 29.660 29.978 -0.318 RESID 251 (R): H 7.274 7.274 7.594 -0.320 RESID 252 (V): N 115.485 115.485 120.496 -5.011 RESID 252 (V): HA 3.788 3.788 3.739 0.049 RESID 252 (V): C 175.012 175.012 178.126 -3.114 RESID 252 (V): CA 65.351 65.351 66.298 -0.947 RESID 252 (V): CB 31.125 31.125 31.617 -0.492 RESID 252 (V): H 8.594 8.594 8.600 -0.006 RESID 253 (K): N 118.099 118.099 119.348 -1.249 RESID 253 (K): HA 4.053 4.053 4.046 0.007 RESID 253 (K): C 176.505 176.505 177.188 -0.683 RESID 253 (K): CA 58.822 58.822 58.831 -0.009 RESID 253 (K): CB 32.331 32.331 32.160 0.171 RESID 253 (K): H 7.561 7.561 7.808 -0.247 RESID 254 (A): N 119.885 119.885 119.900 -0.015 RESID 254 (A): HA 4.564 4.564 4.463 0.101 RESID 254 (A): C 177.019 177.019 176.755 0.264 RESID 254 (A): CA 51.498 51.498 52.253 -0.755 RESID 254 (A): CB 19.538 19.538 19.750 -0.212 RESID 254 (A): H 7.312 7.312 7.477 -0.165 RESID 255 (L): N 119.729 119.729 118.279 1.450 RESID 255 (L): HA 4.700 4.700 4.793 -0.093 RESID 255 (L): C 177.988 177.988 175.902 2.086 RESID 255 (L): CA 53.270 53.270 52.826 0.444 RESID 255 (L): CB 44.412 44.412 45.535 -1.123 RESID 255 (L): H 7.573 7.573 7.752 -0.179 RESID 256 (R): HA 4.452 4.452 4.245 0.207 RESID 256 (R): C 178.852 178.852 175.224 3.628 RESID 256 (R): CA 55.286 55.286 56.505 -1.219 RESID 256 (R): CB 28.297 28.297 29.997 -1.700 RESID 257 (W): N 131.839 131.839 128.393 3.446 RESID 257 (W): HA 4.428 4.428 4.843 -0.415 RESID 257 (W): C 179.085 179.085 174.443 4.642 RESID 257 (W): CA 59.359 59.359 56.980 2.380 RESID 257 (W): CB 29.381 29.381 31.389 -2.007 RESID 257 (W): H 8.516 8.516 8.290 0.226 RESID 258 (Q): N 124.273 124.273 124.013 0.260 RESID 258 (Q): HA 5.153 5.153 4.343 0.810 RESID 258 (Q): C 180.123 180.123 173.701 6.422 RESID 258 (Q): CA 52.232 52.232 53.459 -1.226 RESID 258 (Q): CB 33.268 33.268 31.637 1.631 RESID 258 (Q): H 7.617 7.617 7.539 0.078 RESID 259 (C): N 121.865 121.865 119.494 2.371 RESID 259 (C): HA 3.856 3.856 3.753 0.103 RESID 259 (C): C 177.759 177.759 176.358 1.401 RESID 259 (C): CA 57.285 57.285 58.285 -1.000 RESID 259 (C): CB 30.907 30.907 28.598 2.309 RESID 259 (C): H 8.867 8.867 8.011 0.856 RESID 260 (I): N 116.777 116.777 119.569 -2.792 RESID 260 (I): HA 3.658 3.658 3.712 -0.054 RESID 260 (I): C 177.086 177.086 175.648 1.438 RESID 260 (I): CA 63.631 63.631 64.339 -0.708 RESID 260 (I): CB 38.314 38.314 38.353 -0.039 RESID 260 (I): H 8.394 8.394 8.561 -0.167 RESID 261 (E): N 120.777 120.777 117.699 3.078 RESID 261 (E): HA 4.091 4.091 4.236 -0.145 RESID 261 (E): C 175.124 175.124 176.845 -1.721 RESID 261 (E): CA 58.624 58.624 57.429 1.194 RESID 261 (E): CB 29.914 29.914 29.769 0.145 RESID 261 (E): H 8.004 8.004 7.883 0.121 RESID 262 (C): N 121.331 121.331 116.660 4.671 RESID 262 (C): HA 3.894 3.894 4.438 -0.544 RESID 262 (C): C 178.151 178.151 175.414 2.737 RESID 262 (C): CA 61.122 61.122 58.391 2.731 RESID 262 (C): CB 31.166 31.166 28.010 3.156 RESID 262 (C): H 7.709 7.709 7.276 0.433 RESID 263 (K): N 118.419 118.419 122.255 -3.836 RESID 263 (K): HA 3.388 3.388 4.032 -0.644 RESID 263 (K): C 177.499 177.499 175.474 2.025 RESID 263 (K): CA 57.211 57.211 57.800 -0.589 RESID 263 (K): CB 31.819 31.819 33.032 -1.214 RESID 263 (K): H 7.389 7.389 8.310 -0.921 RESID 264 (T): N 117.564 117.564 115.579 1.985 RESID 264 (T): HA 4.389 4.389 4.484 -0.095 RESID 264 (T): C 180.560 180.560 173.059 7.501 RESID 264 (T): CA 58.624 58.624 60.192 -1.568 RESID 264 (T): CB 71.649 71.649 71.704 -0.055 RESID 264 (T): H 7.894 7.894 7.871 0.023 RESID 265 (C): N 125.216 125.216 119.212 6.004 RESID 265 (C): HA 3.909 3.909 4.505 -0.596 RESID 265 (C): C 175.325 175.325 176.153 -0.828 RESID 265 (C): CA 58.449 58.449 58.531 -0.082 RESID 265 (C): CB 30.989 30.989 27.861 3.128 RESID 265 (C): H 8.658 8.658 8.291 0.367 RESID 266 (S): N 125.110 125.110 120.760 4.350 RESID 266 (S): HA 4.088 4.088 4.297 -0.209 RESID 266 (S): C 179.926 179.926 175.015 4.911 RESID 266 (S): CA 62.317 62.317 59.672 2.645 RESID 266 (S): CB 64.532 64.532 62.941 1.591 RESID 266 (S): H 8.606 8.606 7.878 0.728 RESID 267 (S): N 117.213 117.213 118.101 -0.888 RESID 267 (S): HA 4.789 4.789 4.418 0.371 RESID 267 (S): C 178.673 178.673 175.922 2.751 RESID 267 (S): CA 59.413 59.413 61.273 -1.860 RESID 267 (S): CB 64.262 64.262 63.771 0.491 RESID 267 (S): H 8.711 8.711 7.721 0.990 RESID 268 (C): N 119.141 119.141 116.329 2.812 RESID 268 (C): HA 4.379 4.379 4.630 -0.251 RESID 268 (C): CA 59.273 59.273 58.573 0.700 RESID 268 (C): CB 30.931 30.931 28.712 2.219 RESID 268 (C): H 8.218 8.218 8.036 0.182 RESID 269 (R): N 120.652 120.652 119.597 1.055 RESID 269 (R): HA 4.103 4.103 4.084 0.019 RESID 269 (R): C 178.452 178.452 174.358 4.094 RESID 269 (R): CA 56.760 56.760 56.733 0.027 RESID 269 (R): CB 27.905 27.905 27.123 0.781 RESID 269 (R): H 7.933 7.933 8.145 -0.212 RESID 270 (D): N 120.976 120.976 119.918 1.058 RESID 270 (D): HA 4.778 4.778 4.905 -0.127 RESID 270 (D): C 176.416 176.416 175.307 1.109 RESID 270 (D): CA 54.013 54.013 53.573 0.440 RESID 270 (D): CB 42.466 42.466 43.055 -0.589 RESID 270 (D): H 8.327 8.327 8.035 0.292 RESID 271 (Q): N 123.917 123.917 120.272 3.645 RESID 271 (Q): HA 4.241 4.241 4.671 -0.430 RESID 271 (Q): C 176.734 176.734 175.769 0.965 RESID 271 (Q): CA 56.684 56.684 54.342 2.342 RESID 271 (Q): CB 29.126 29.126 31.252 -2.126 RESID 271 (Q): H 8.799 8.799 8.271 0.528 RESID 272 (G): N 108.773 108.773 110.213 -1.440 RESID 272 (G): C 179.239 179.239 174.940 4.299 RESID 272 (G): CA 45.611 45.611 45.242 0.369 RESID 272 (G): H 8.668 8.668 8.610 0.058 RESID 273 (K): N 120.537 120.537 122.607 -2.070 RESID 273 (K): HA 4.752 4.752 4.468 0.284 RESID 273 (K): C 177.129 177.129 177.503 -0.374 RESID 273 (K): CA 55.910 55.910 56.562 -0.652 RESID 273 (K): CB 32.762 32.762 33.368 -0.606 RESID 273 (K): H 7.737 7.737 8.557 -0.820 RESID 274 (N): HA 4.554 4.554 4.707 -0.153 RESID 274 (N): C 178.244 178.244 176.185 2.059 RESID 274 (N): CA 53.598 53.598 54.176 -0.578 RESID 274 (N): CB 38.361 38.361 38.662 -0.301 RESID 275 (A): N 125.026 125.026 122.381 2.645 RESID 275 (A): HA 4.346 4.346 4.207 0.139 RESID 275 (A): C 175.867 175.867 178.964 -3.097 RESID 275 (A): CA 52.631 52.631 54.450 -1.819 RESID 275 (A): CB 18.932 18.932 18.991 -0.060 RESID 275 (A): H 8.436 8.436 8.210 0.226 RESID 276 (D): N 119.041 119.041 116.343 2.698 RESID 276 (D): HA 4.486 4.486 4.521 -0.035 RESID 276 (D): C 177.148 177.148 176.588 0.560 RESID 276 (D): CA 55.237 55.237 55.759 -0.522 RESID 276 (D): CB 40.461 40.461 40.830 -0.369 RESID 276 (D): H 8.329 8.329 8.158 0.171 RESID 277 (N): N 116.150 116.150 116.792 -0.642 RESID 277 (N): HA 4.708 4.708 4.626 0.082 RESID 277 (N): C 179.306 179.306 174.561 4.745 RESID 277 (N): CA 52.664 52.664 53.430 -0.766 RESID 277 (N): CB 38.477 38.477 39.035 -0.558 RESID 277 (N): H 8.300 8.300 7.570 0.730 RESID 278 (M): N 119.303 119.303 117.729 1.574 RESID 278 (M): HA 4.386 4.386 4.374 0.012 RESID 278 (M): C 179.724 179.724 175.160 4.564 RESID 278 (M): CA 55.470 55.470 55.457 0.013 RESID 278 (M): CB 34.682 34.682 34.706 -0.024 RESID 278 (M): H 7.618 7.618 7.168 0.450 RESID 279 (L): N 125.212 125.212 119.670 5.542 RESID 279 (L): HA 4.102 4.102 4.149 -0.047 RESID 279 (L): C 178.970 178.970 175.383 3.587 RESID 279 (L): CA 53.491 53.491 53.147 0.344 RESID 279 (L): CB 43.629 43.629 44.200 -0.571 RESID 279 (L): H 8.360 8.360 8.433 -0.073 RESID 280 (F): N 117.908 117.908 121.615 -3.707 RESID 280 (F): HA 5.669 5.669 4.915 0.754 RESID 280 (F): C 177.956 177.956 176.096 1.860 RESID 280 (F): CA 55.228 55.228 55.561 -0.333 RESID 280 (F): CB 40.577 40.577 39.182 1.395 RESID 280 (F): H 8.196 8.196 7.961 0.235 RESID 281 (C): N 125.155 125.155 125.504 -0.349 RESID 281 (C): HA 4.776 4.776 4.831 -0.055 RESID 281 (C): C 174.789 174.789 176.065 -1.276 RESID 281 (C): CA 59.909 59.909 58.876 1.033 RESID 281 (C): CB 31.958 31.958 29.363 2.595 RESID 281 (C): H 9.346 9.346 8.715 0.631 RESID 282 (D): N 131.735 131.735 128.071 3.664 RESID 282 (D): HA 4.620 4.620 4.725 -0.105 RESID 282 (D): C 178.276 178.276 176.422 1.854 RESID 282 (D): CA 57.913 57.913 56.377 1.536 RESID 282 (D): CB 42.929 42.929 41.178 1.751 RESID 282 (D): H 9.475 9.475 8.981 0.494 RESID 283 (S): N 116.429 116.429 112.723 3.706 RESID 283 (S): HA 4.612 4.612 4.519 0.093 RESID 283 (S): C 178.316 178.316 174.763 3.553 RESID 283 (S): CA 59.403 59.403 60.971 -1.568 RESID 283 (S): CB 63.466 63.466 65.224 -1.758 RESID 283 (S): H 9.715 9.715 7.799 1.916 RESID 284 (C): N 118.698 118.698 114.254 4.444 RESID 284 (C): HA 4.647 4.647 4.773 -0.126 RESID 284 (C): C 179.797 179.797 174.097 5.700 RESID 284 (C): CA 58.682 58.682 57.095 1.587 RESID 284 (C): CB 33.336 33.336 29.487 3.849 RESID 284 (C): H 8.070 8.070 7.489 0.581 RESID 285 (D): N 120.561 120.561 120.507 0.054 RESID 285 (D): HA 4.755 4.755 4.498 0.257 RESID 285 (D): C 178.127 178.127 174.847 3.280 RESID 285 (D): CA 57.283 57.283 55.314 1.969 RESID 285 (D): CB 45.137 45.137 40.093 5.044 RESID 285 (D): H 8.112 8.112 8.008 0.104 RESID 286 (R): N 119.824 119.824 118.730 1.094 RESID 286 (R): HA 4.041 4.041 4.611 -0.570 RESID 286 (R): C 177.351 177.351 176.580 0.771 RESID 286 (R): CA 58.666 58.666 55.902 2.764 RESID 286 (R): CB 31.591 31.591 32.107 -0.516 RESID 286 (R): H 8.916 8.916 7.485 1.431 RESID 287 (G): N 106.136 106.136 110.059 -3.923 RESID 287 (G): C 181.046 181.046 172.892 8.154 RESID 287 (G): CA 44.108 44.108 44.620 -0.511 RESID 287 (G): H 9.056 9.056 8.711 0.345 RESID 288 (F): N 119.000 119.000 123.052 -4.052 RESID 288 (F): HA 5.474 5.474 4.705 0.769 RESID 288 (F): C 177.169 177.169 174.997 2.172 RESID 288 (F): CA 56.048 56.048 56.831 -0.783 RESID 288 (F): CB 44.719 44.719 43.133 1.586 RESID 288 (F): H 8.705 8.705 8.686 0.019 RESID 289 (H): N 122.062 122.062 123.590 -1.528 RESID 289 (H): HA 4.661 4.661 4.315 0.346 RESID 289 (H): C 175.027 175.027 176.142 -1.115 RESID 289 (H): CA 58.441 58.441 58.214 0.227 RESID 289 (H): CB 30.009 30.009 30.477 -0.468 RESID 289 (H): H 8.755 8.755 8.649 0.106 RESID 290 (M): N 124.713 124.713 122.317 2.396 RESID 290 (M): HA 3.849 3.849 3.936 -0.087 RESID 290 (M): C 174.913 174.913 177.692 -2.779 RESID 290 (M): CA 61.039 61.039 60.017 1.022 RESID 290 (M): CB 32.635 32.635 32.894 -0.259 RESID 290 (M): H 8.946 8.946 8.065 0.881 RESID 291 (E): N 115.775 115.775 116.072 -0.297 RESID 291 (E): HA 4.237 4.237 4.217 0.020 RESID 291 (E): C 176.818 176.818 176.630 0.188 RESID 291 (E): CA 58.340 58.340 58.166 0.174 RESID 291 (E): CB 28.537 28.537 29.512 -0.975 RESID 291 (E): H 9.868 9.868 8.758 1.110 RESID 292 (C): N 118.568 118.568 117.166 1.402 RESID 292 (C): HA 4.378 4.378 4.461 -0.083 RESID 292 (C): C 177.626 177.626 176.146 1.480 RESID 292 (C): CA 60.264 60.264 58.794 1.470 RESID 292 (C): CB 30.836 30.836 26.340 4.496 RESID 292 (C): H 7.795 7.795 7.622 0.173 RESID 293 (C): N 119.120 119.120 120.500 -1.380 RESID 293 (C): HA 4.213 4.213 4.419 -0.206 RESID 293 (C): C 181.398 181.398 172.938 8.460 RESID 293 (C): CA 61.151 61.151 61.138 0.013 RESID 293 (C): CB 29.148 29.148 29.321 -0.173 RESID 293 (C): H 6.903 6.903 7.832 -0.929 RESID 294 (D): N 119.087 119.087 127.579 -8.492 RESID 294 (D): HA 4.904 4.904 5.086 -0.182 RESID 294 (D): CA 50.151 50.151 51.598 -1.447 RESID 294 (D): CB 43.224 43.224 43.965 -0.741 RESID 294 (D): H 7.886 7.886 8.536 -0.650 RESID 295 (P): HA 5.148 5.148 4.635 0.513 RESID 295 (P): CA 62.306 62.306 61.646 0.660 RESID 295 (P): CB 32.939 32.939 31.405 1.534 RESID 296 (P): HA 4.203 4.203 4.417 -0.214 RESID 296 (P): C 176.442 176.442 176.615 -0.173 RESID 296 (P): CA 63.385 63.385 63.444 -0.059 RESID 296 (P): CB 32.020 32.020 32.171 -0.151 RESID 297 (L): N 122.426 122.426 124.162 -1.736 RESID 297 (L): HA 4.633 4.633 4.494 0.139 RESID 297 (L): C 176.489 176.489 177.938 -1.449 RESID 297 (L): CA 53.747 53.747 54.887 -1.140 RESID 297 (L): CB 44.388 44.388 42.647 1.741 RESID 297 (L): H 7.748 7.748 7.986 -0.238 RESID 298 (T): HA 4.311 4.311 4.377 -0.066 RESID 298 (T): C 179.279 179.279 174.740 4.539 RESID 298 (T): CA 61.422 61.422 63.052 -1.630 RESID 298 (T): CB 69.485 69.485 69.729 -0.244 RESID 299 (R): N 119.963 119.963 119.099 0.864 RESID 299 (R): HA 4.409 4.409 4.743 -0.334 RESID 299 (R): C 178.617 178.617 174.219 4.398 RESID 299 (R): CA 54.247 54.247 54.330 -0.083 RESID 299 (R): CB 32.795 32.795 32.093 0.702 RESID 299 (R): H 7.386 7.386 7.942 -0.556 RESID 300 (M): N 123.915 123.915 122.097 1.818 RESID 300 (M): HA 4.425 4.425 4.628 -0.203 RESID 300 (M): C 178.876 178.876 174.252 4.624 RESID 300 (M): CA 53.493 53.493 53.362 0.131 RESID 300 (M): CB 31.377 31.377 32.489 -1.112 RESID 300 (M): H 8.747 8.747 8.552 0.195 RESID 301 (P): HA 4.413 4.413 4.452 -0.039 RESID 301 (P): C 177.053 177.053 175.967 1.086 RESID 301 (P): CA 62.852 62.852 62.742 0.110 RESID 301 (P): CB 32.085 32.085 32.034 0.051 RESID 302 (K): N 121.496 121.496 126.473 -4.977 RESID 302 (K): HA 4.403 4.403 4.209 0.194 RESID 302 (K): C 176.428 176.428 176.723 -0.295 RESID 302 (K): CA 55.624 55.624 56.451 -0.827 RESID 302 (K): CB 32.934 32.934 32.297 0.637 RESID 302 (K): H 8.439 8.439 8.465 -0.026 RESID 303 (G): N 110.749 110.749 113.148 -2.399 RESID 303 (G): C 180.490 180.490 173.546 6.944 RESID 303 (G): CA 44.422 44.422 44.598 -0.176 RESID 303 (G): H 8.246 8.246 8.020 0.226 RESID 304 (M): N 120.938 120.938 121.488 -0.550 RESID 304 (M): HA 4.424 4.424 4.753 -0.329 RESID 304 (M): C 177.863 177.863 175.514 2.349 RESID 304 (M): CA 56.367 56.367 55.180 1.187 RESID 304 (M): CB 33.525 33.525 34.031 -0.506 RESID 304 (M): H 8.264 8.264 8.280 -0.016 RESID 305 (W): N 128.836 128.836 126.769 2.067 RESID 305 (W): HA 4.562 4.562 4.960 -0.398 RESID 305 (W): C 180.941 180.941 173.817 7.124 RESID 305 (W): CA 59.611 59.611 56.420 3.191 RESID 305 (W): CB 30.463 30.463 31.667 -1.204 RESID 305 (W): H 9.555 9.555 9.269 0.286 RESID 306 (I): N 126.194 126.194 125.682 0.512 RESID 306 (I): HA 4.768 4.768 4.110 0.658 RESID 306 (I): C 178.370 178.370 174.172 4.198 RESID 306 (I): CA 57.668 57.668 57.491 0.177 RESID 306 (I): CB 39.435 39.435 40.639 -1.204 RESID 306 (I): H 6.871 6.871 7.578 -0.707 RESID 307 (C): N 132.227 132.227 122.512 9.715 RESID 307 (C): HA 3.361 3.361 3.986 -0.625 RESID 307 (C): C 178.670 178.670 175.741 2.929 RESID 307 (C): CA 57.976 57.976 56.129 1.847 RESID 307 (C): CB 34.859 34.859 29.766 5.093 RESID 307 (C): H 9.208 9.208 7.838 1.369 RESID 308 (Q): N 113.729 113.729 120.525 -6.796 RESID 308 (Q): HA 3.946 3.946 3.845 0.101 RESID 308 (Q): C 177.272 177.272 177.044 0.228 RESID 308 (Q): CA 56.675 56.675 58.607 -1.932 RESID 308 (Q): CB 27.957 27.957 28.325 -0.368 RESID 308 (Q): H 7.881 7.881 8.382 -0.501 RESID 309 (I): N 124.882 124.882 117.823 7.059 RESID 309 (I): HA 3.832 3.832 3.861 -0.029 RESID 309 (I): C 175.190 175.190 177.486 -2.296 RESID 309 (I): CA 64.170 64.170 63.023 1.147 RESID 309 (I): CB 37.521 37.521 37.807 -0.286 RESID 309 (I): H 8.785 8.785 7.421 1.364 RESID 310 (C): N 124.112 124.112 116.482 7.630 RESID 310 (C): HA 3.759 3.759 4.464 -0.705 RESID 310 (C): CA 63.763 63.763 59.259 4.504 RESID 310 (C): CB 29.277 29.277 27.982 1.295 RESID 310 (C): H 8.145 8.145 7.367 0.778 RESID 311 (R): N 119.148 119.148 120.897 -1.749 RESID 311 (R): HA 4.368 4.368 4.741 -0.373 RESID 311 (R): CA 53.726 53.726 53.664 0.062 RESID 311 (R): CB 30.758 30.758 30.859 -0.101 RESID 311 (R): H 7.926 7.926 7.635 0.291 RESID 312 (P): HA 4.479 4.479 4.414 0.065 RESID 312 (P): C 177.008 177.008 177.576 -0.568 RESID 312 (P): CA 63.475 63.475 62.511 0.964 RESID 312 (P): CB 31.987 31.987 32.486 -0.499 N HA C CA CB H RESID 208 (I): -0.862 -0.060 4.655 -0.347 2.002 -0.223 RESID 209 (C): 3.215 -0.919 0.262 -0.951 2.941 0.285 RESID 210 (S): 2.063 -0.298 5.120 0.229 0.012 0.222 RESID 211 (F): 1.553 -0.247 0.271 0.947 0.317 0.886 RESID 212 (C): 2.188 -0.010 1.929 1.460 2.927 0.355 RESID 213 (L): -0.151 0.104 1.347 1.729 -2.148 0.043 RESID 214 (G): 5.061 ----- 5.659 -0.395 ----- 1.529 RESID 215 (T): -7.108 0.168 -0.771 -0.201 2.152 -0.284 RESID 216 (K): 1.208 0.604 -1.011 -1.904 -0.211 0.642 RESID 217 (E): 1.017 -0.231 1.049 1.427 0.584 0.323 RESID 218 (Q): -1.381 -0.576 7.120 -0.492 1.191 -0.753 RESID 219 (N): 3.975 -0.361 -1.257 0.100 -3.663 0.498 RESID 220 (R): -0.374 -0.015 -0.506 0.470 -0.362 -0.705 RESID 221 (E): -0.317 -0.067 3.334 -0.232 1.086 -0.290 RESID 222 (K): -2.906 -0.372 3.667 -0.924 -2.249 0.067 RESID 223 (K): -1.993 0.203 5.731 -0.171 -0.074 -0.141 RESID 224 (P): ----- -0.364 ----- 0.351 -0.207 ----- RESID 225 (E): 1.101 -0.383 6.157 1.030 -1.544 -0.835 RESID 226 (E): 0.484 -0.071 3.918 -0.454 -0.287 -0.123 RESID 227 (L): -9.527 0.052 -0.706 -0.625 0.082 -0.268 RESID 228 (I): -5.494 0.292 2.841 -1.065 2.479 -0.260 RESID 229 (S): -4.937 0.941 7.102 -1.484 1.696 0.293 RESID 230 (C): 2.091 -0.296 -0.444 0.959 2.422 0.860 RESID 231 (A): 3.647 -0.172 -0.626 1.067 0.911 0.062 RESID 232 (D): 0.804 0.189 -0.394 1.339 0.796 1.044 RESID 233 (C): 3.344 -0.166 0.431 0.042 2.275 0.611 RESID 234 (G): 1.147 ----- 7.094 1.173 ----- -0.347 RESID 235 (N): -0.344 0.143 2.035 0.179 0.881 1.373 RESID 236 (S): -1.007 0.745 6.241 0.667 0.327 0.878 RESID 237 (G): 0.784 ----- 8.424 -0.343 ----- 1.308 RESID 238 (H): 3.440 0.151 4.220 1.146 1.229 1.011 RESID 239 (P): ----- -0.153 ----- 0.771 -0.497 ----- RESID 240 (S): -1.469 -0.113 -1.779 -0.408 ----- 1.335 RESID 241 (C): 6.758 -0.255 1.417 2.250 2.892 -1.115 RESID 242 (L): 3.355 -0.520 2.696 0.943 -0.685 0.073 RESID 243 (K): -3.501 -0.291 1.499 -0.244 -1.231 0.053 RESID 244 (F): -0.953 0.300 0.797 -2.532 -2.100 -0.861 RESID 245 (S): 3.236 -0.066 5.397 -0.283 -1.399 0.039 RESID 246 (P): ----- 0.092 -2.482 0.270 -0.186 ----- RESID 247 (E): -0.735 -0.116 -3.488 1.231 -0.411 0.044 RESID 248 (L): 3.045 -0.165 -3.335 0.274 0.076 -0.092 RESID 249 (T): -0.952 0.241 1.647 0.235 -0.414 -0.656 RESID 250 (V): -3.516 -0.218 -2.679 0.179 0.483 -0.230 RESID 251 (R): -0.949 -0.095 -5.786 0.417 -0.318 -0.320 RESID 252 (V): -5.011 0.049 -3.114 -0.947 -0.492 -0.006 RESID 253 (K): -1.249 0.007 -0.683 -0.009 0.171 -0.247 RESID 254 (A): -0.015 0.101 0.264 -0.755 -0.212 -0.165 RESID 255 (L): 1.450 -0.093 2.086 0.444 -1.123 -0.179 RESID 256 (R): ----- 0.207 3.628 -1.219 -1.700 ----- RESID 257 (W): 3.446 -0.415 4.642 2.380 -2.007 0.226 RESID 258 (Q): 0.260 0.810 6.422 -1.226 1.631 0.078 RESID 259 (C): 2.371 0.103 1.401 -1.000 2.309 0.856 RESID 260 (I): -2.792 -0.054 1.438 -0.708 -0.039 -0.167 RESID 261 (E): 3.078 -0.145 -1.721 1.194 0.145 0.121 RESID 262 (C): 4.671 -0.544 2.737 2.731 3.156 0.433 RESID 263 (K): -3.836 -0.644 2.025 -0.589 -1.214 -0.921 RESID 264 (T): 1.985 -0.095 7.501 -1.568 -0.055 0.023 RESID 265 (C): 6.004 -0.596 -0.828 -0.082 3.128 0.367 RESID 266 (S): 4.350 -0.209 4.911 2.645 1.591 0.728 RESID 267 (S): -0.888 0.371 2.751 -1.860 0.491 0.990 RESID 268 (C): 2.812 -0.251 ----- 0.700 2.219 0.182 RESID 269 (R): 1.055 0.019 4.094 0.027 0.781 -0.212 RESID 270 (D): 1.058 -0.127 1.109 0.440 -0.589 0.292 RESID 271 (Q): 3.645 -0.430 0.965 2.342 -2.126 0.528 RESID 272 (G): -1.440 ----- 4.299 0.369 ----- 0.058 RESID 273 (K): -2.070 0.284 -0.374 -0.652 -0.606 -0.820 RESID 274 (N): ----- -0.153 2.059 -0.578 -0.301 ----- RESID 275 (A): 2.645 0.139 -3.097 -1.819 -0.060 0.226 RESID 276 (D): 2.698 -0.035 0.560 -0.522 -0.369 0.171 RESID 277 (N): -0.642 0.082 4.745 -0.766 -0.558 0.730 RESID 278 (M): 1.574 0.012 4.564 0.013 -0.024 0.450 RESID 279 (L): 5.542 -0.047 3.587 0.344 -0.571 -0.073 RESID 280 (F): -3.707 0.754 1.860 -0.333 1.395 0.235 RESID 281 (C): -0.349 -0.055 -1.276 1.033 2.595 0.631 RESID 282 (D): 3.664 -0.105 1.854 1.536 1.751 0.494 RESID 283 (S): 3.706 0.093 3.553 -1.568 -1.758 1.916 RESID 284 (C): 4.444 -0.126 5.700 1.587 3.849 0.581 RESID 285 (D): 0.054 0.257 3.280 1.969 5.044 0.104 RESID 286 (R): 1.094 -0.570 0.771 2.764 -0.516 1.431 RESID 287 (G): -3.923 ----- 8.154 -0.511 ----- 0.345 RESID 288 (F): -4.052 0.769 2.172 -0.783 1.586 0.019 RESID 289 (H): -1.528 0.346 -1.115 0.227 -0.468 0.106 RESID 290 (M): 2.396 -0.087 -2.779 1.022 -0.259 0.881 RESID 291 (E): -0.297 0.020 0.188 0.174 -0.975 1.110 RESID 292 (C): 1.402 -0.083 1.480 1.470 4.496 0.173 RESID 293 (C): -1.380 -0.206 8.460 0.013 -0.173 -0.929 RESID 294 (D): -8.492 -0.182 ----- -1.447 -0.741 -0.650 RESID 295 (P): ----- 0.513 ----- 0.660 1.534 ----- RESID 296 (P): ----- -0.214 -0.173 -0.059 -0.151 ----- RESID 297 (L): -1.736 0.139 -1.449 -1.140 1.741 -0.238 RESID 298 (T): ----- -0.066 4.539 -1.630 -0.244 ----- RESID 299 (R): 0.864 -0.334 4.398 -0.083 0.702 -0.556 RESID 300 (M): 1.818 -0.203 4.624 0.131 -1.112 0.195 RESID 301 (P): ----- -0.039 1.086 0.110 0.051 ----- RESID 302 (K): -4.977 0.194 -0.295 -0.827 0.637 -0.026 RESID 303 (G): -2.399 ----- 6.944 -0.176 ----- 0.226 RESID 304 (M): -0.550 -0.329 2.349 1.187 -0.506 -0.016 RESID 305 (W): 2.067 -0.398 7.124 3.191 -1.204 0.286 RESID 306 (I): 0.512 0.658 4.198 0.177 -1.204 -0.707 RESID 307 (C): 9.715 -0.625 2.929 1.847 5.093 1.369 RESID 308 (Q): -6.796 0.101 0.228 -1.932 -0.368 -0.501 RESID 309 (I): 7.059 -0.029 -2.296 1.147 -0.286 1.364 RESID 310 (C): 7.630 -0.705 ----- 4.504 1.295 0.778 RESID 311 (R): -1.749 -0.373 ----- 0.062 -0.101 0.291 RESID 312 (P): ----- 0.065 -0.568 0.964 -0.499 ----- DATA CS_STAT_INFO N RMS: 3.463 ppm Count: 95 Average Difference: -0.423 +/- 3.455 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 112 Average Difference: 0.043 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 3.682 ppm Count: 99 Average Difference: -2.030 +/- 3.087 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 106 Average Difference: -0.223 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.647 ppm Count: 99 Average Difference: -0.381 +/- 1.610 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 95 Average Difference: -0.199 +/- 0.621 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.456 -0.046 RESID 207 (P): C 178.375 178.375 175.963 2.412 RESID 207 (P): CA 63.767 63.767 62.932 0.835 RESID 207 (P): CB 30.886 30.886 29.725 1.161 RESID 208 (I): N 117.219 117.219 117.368 -0.149 RESID 208 (I): HA 4.536 4.536 4.542 -0.006 RESID 208 (I): C 179.146 179.146 174.808 4.338 RESID 208 (I): CA 58.339 58.339 58.707 -0.368 RESID 208 (I): CB 42.331 42.331 40.507 1.824 RESID 208 (I): H 7.432 7.432 7.843 -0.411 RESID 209 (C): N 125.214 125.214 123.226 1.988 RESID 209 (C): HA 3.977 3.977 4.809 -0.832 RESID 209 (C): C 176.563 176.563 176.686 -0.123 RESID 209 (C): CA 57.732 57.732 58.077 -0.345 RESID 209 (C): CB 30.994 30.994 28.429 2.565 RESID 209 (C): H 8.649 8.649 8.458 0.191 RESID 210 (S): N 125.162 125.162 124.684 0.478 RESID 210 (S): HA 4.033 4.033 4.270 -0.237 RESID 210 (S): C 179.627 179.627 175.046 4.581 RESID 210 (S): CA 61.188 61.188 60.762 0.426 RESID 210 (S): CB 63.246 63.246 63.063 0.182 RESID 210 (S): H 9.038 9.038 8.550 0.488 RESID 211 (F): N 120.857 120.857 120.115 0.742 RESID 211 (F): HA 4.402 4.402 4.672 -0.270 RESID 211 (F): C 176.944 176.944 176.667 0.277 RESID 211 (F): CA 60.438 60.438 59.616 0.822 RESID 211 (F): CB 40.057 40.057 39.984 0.073 RESID 211 (F): H 8.909 8.909 7.837 1.072 RESID 212 (C): N 116.889 116.889 115.597 1.292 RESID 212 (C): HA 4.950 4.950 4.943 0.007 RESID 212 (C): C 177.348 177.348 175.466 1.882 RESID 212 (C): CA 58.542 58.542 57.147 1.395 RESID 212 (C): CB 32.484 32.484 28.768 3.716 RESID 212 (C): H 8.193 8.193 7.795 0.398 RESID 213 (L): N 119.860 119.860 120.336 -0.476 RESID 213 (L): HA 4.291 4.291 4.201 0.090 RESID 213 (L): C 177.769 177.769 176.513 1.256 RESID 213 (L): CA 57.071 57.071 55.800 1.271 RESID 213 (L): CB 38.065 38.065 40.354 -2.289 RESID 213 (L): H 8.078 8.078 7.983 0.095 RESID 214 (G): N 110.164 110.164 104.814 5.350 RESID 214 (G): C 179.682 179.682 173.945 5.737 RESID 214 (G): CA 43.393 43.393 43.741 -0.348 RESID 214 (G): H 9.083 9.083 7.524 1.559 RESID 215 (T): N 107.402 107.402 113.483 -6.081 RESID 215 (T): HA 4.911 4.911 4.756 0.155 RESID 215 (T): C 175.798 175.798 176.626 -0.828 RESID 215 (T): CA 60.287 60.287 60.672 -0.385 RESID 215 (T): CB 72.952 72.952 70.905 2.047 RESID 215 (T): H 7.886 7.886 8.128 -0.242 RESID 216 (K): N 120.544 120.544 118.421 2.123 RESID 216 (K): HA 4.940 4.940 4.320 0.620 RESID 216 (K): C 176.739 176.739 178.427 -1.688 RESID 216 (K): CA 57.260 57.260 59.369 -2.109 RESID 216 (K): CB 31.418 31.418 31.736 -0.319 RESID 216 (K): H 9.323 9.323 8.732 0.591 RESID 217 (E): N 117.960 117.960 117.215 0.745 RESID 217 (E): HA 4.178 4.178 4.224 -0.046 RESID 217 (E): C 177.263 177.263 177.073 0.190 RESID 217 (E): CA 57.289 57.289 57.587 -0.298 RESID 217 (E): CB 30.212 30.212 29.977 0.235 RESID 217 (E): H 8.030 8.030 7.802 0.228 RESID 218 (Q): N 117.536 117.536 117.818 -0.282 RESID 218 (Q): HA 3.930 3.930 4.488 -0.558 RESID 218 (Q): C 180.738 180.738 173.722 7.016 RESID 218 (Q): CA 55.303 55.303 55.304 -0.001 RESID 218 (Q): CB 32.489 32.489 31.523 0.966 RESID 218 (Q): H 7.298 7.298 7.767 -0.469 RESID 219 (N): N 124.282 124.282 120.169 4.113 RESID 219 (N): HA 4.116 4.116 4.314 -0.198 RESID 219 (N): C 175.692 175.692 177.027 -1.335 RESID 219 (N): CA 51.233 51.233 51.316 -0.083 RESID 219 (N): CB 36.346 36.346 39.700 -3.354 RESID 219 (N): H 8.693 8.693 8.601 0.092 RESID 220 (R): N 119.114 119.114 119.602 -0.488 RESID 220 (R): HA 3.984 3.984 4.001 -0.017 RESID 220 (R): C 175.619 175.619 176.033 -0.414 RESID 220 (R): CA 59.703 59.703 59.194 0.509 RESID 220 (R): CB 29.998 29.998 30.406 -0.408 RESID 220 (R): H 8.074 8.074 8.759 -0.685 RESID 221 (E): N 116.768 116.768 117.014 -0.246 RESID 221 (E): HA 4.330 4.330 4.389 -0.059 RESID 221 (E): C 178.806 178.806 175.424 3.382 RESID 221 (E): CA 55.302 55.302 55.528 -0.226 RESID 221 (E): CB 29.462 29.462 28.480 0.982 RESID 221 (E): H 7.479 7.479 7.755 -0.276 RESID 222 (K): N 113.528 113.528 116.881 -3.353 RESID 222 (K): HA 3.504 3.504 3.898 -0.395 RESID 222 (K): C 178.780 178.780 175.078 3.702 RESID 222 (K): CA 56.933 56.933 57.788 -0.855 RESID 222 (K): CB 28.448 28.448 30.722 -2.274 RESID 222 (K): H 8.141 8.141 7.950 0.191 RESID 223 (K): N 118.859 118.859 120.922 -2.063 RESID 223 (K): HA 4.772 4.772 4.520 0.252 RESID 223 (K): C 180.241 180.241 174.698 5.543 RESID 223 (K): CA 53.025 53.025 53.209 -0.183 RESID 223 (K): CB 33.783 33.783 33.048 0.735 RESID 223 (K): H 7.704 7.704 7.820 -0.116 RESID 224 (P): HA 4.170 4.170 4.425 -0.255 RESID 224 (P): CA 63.143 63.143 63.557 -0.414 RESID 224 (P): CB 31.879 31.879 31.977 -0.098 RESID 225 (E): N 124.417 124.417 123.956 0.461 RESID 225 (E): HA 4.099 4.099 4.467 -0.368 RESID 225 (E): C 180.423 180.423 174.452 5.971 RESID 225 (E): CA 56.664 56.664 55.416 1.248 RESID 225 (E): CB 31.525 31.525 32.930 -1.405 RESID 225 (E): H 8.153 8.153 8.976 -0.823 RESID 226 (E): N 124.253 124.253 123.370 0.883 RESID 226 (E): HA 4.095 4.095 4.186 -0.091 RESID 226 (E): C 178.924 178.924 175.567 3.357 RESID 226 (E): CA 56.785 56.785 57.283 -0.498 RESID 226 (E): CB 30.105 30.105 30.381 -0.276 RESID 226 (E): H 8.331 8.331 8.521 -0.190 RESID 227 (L): N 116.619 116.619 125.156 -8.537 RESID 227 (L): HA 4.407 4.407 4.190 0.217 RESID 227 (L): C 175.875 175.875 176.718 -0.843 RESID 227 (L): CA 53.774 53.774 54.144 -0.370 RESID 227 (L): CB 43.487 43.487 42.867 0.620 RESID 227 (L): H 8.134 8.134 8.383 -0.249 RESID 228 (I): N 121.137 121.137 125.466 -4.329 RESID 228 (I): HA 4.328 4.328 4.174 0.154 RESID 228 (I): C 178.208 178.208 175.091 3.117 RESID 228 (I): CA 59.563 59.563 60.848 -1.285 RESID 228 (I): CB 38.786 38.786 36.712 2.074 RESID 228 (I): H 8.532 8.532 8.302 0.230 RESID 229 (S): N 118.669 118.669 123.817 -5.148 RESID 229 (S): HA 5.441 5.441 4.780 0.661 RESID 229 (S): C 180.829 180.829 173.735 7.094 RESID 229 (S): CA 57.125 57.125 57.887 -0.762 RESID 229 (S): CB 65.532 65.532 64.232 1.300 RESID 229 (S): H 8.551 8.551 8.228 0.323 RESID 230 (C): N 127.734 127.734 124.957 2.777 RESID 230 (C): HA 4.395 4.395 4.788 -0.393 RESID 230 (C): C 175.619 175.619 176.035 -0.416 RESID 230 (C): CA 59.416 59.416 58.173 1.243 RESID 230 (C): CB 30.642 30.642 28.286 2.356 RESID 230 (C): H 9.173 9.173 8.397 0.776 RESID 231 (A): N 134.201 134.201 131.311 2.890 RESID 231 (A): HA 4.107 4.107 4.318 -0.211 RESID 231 (A): C 176.556 176.556 177.027 -0.471 RESID 231 (A): CA 54.665 54.665 53.642 1.023 RESID 231 (A): CB 19.545 19.545 18.432 1.113 RESID 231 (A): H 9.264 9.264 9.135 0.129 RESID 232 (D): N 118.648 118.648 118.761 -0.113 RESID 232 (D): HA 4.833 4.833 4.626 0.207 RESID 232 (D): C 176.623 176.623 176.914 -0.291 RESID 232 (D): CA 56.777 56.777 54.838 1.939 RESID 232 (D): CB 43.468 43.468 42.542 0.926 RESID 232 (D): H 8.878 8.878 8.035 0.843 RESID 233 (C): N 119.116 119.116 115.780 3.336 RESID 233 (C): HA 4.907 4.907 4.996 -0.089 RESID 233 (C): C 176.778 176.778 176.272 0.506 RESID 233 (C): CA 59.007 59.007 59.014 -0.007 RESID 233 (C): CB 32.707 32.707 30.792 1.915 RESID 233 (C): H 8.462 8.462 7.858 0.604 RESID 234 (G): N 111.890 111.890 110.588 1.302 RESID 234 (G): C 180.408 180.408 174.492 5.916 RESID 234 (G): CA 46.126 46.126 44.817 1.309 RESID 234 (G): H 7.611 7.611 7.967 -0.356 RESID 235 (N): N 122.613 122.613 122.844 -0.231 RESID 235 (N): HA 4.658 4.658 4.525 0.133 RESID 235 (N): C 177.177 177.177 175.362 1.815 RESID 235 (N): CA 54.845 54.845 54.390 0.455 RESID 235 (N): CB 39.021 39.021 38.251 0.770 RESID 235 (N): H 9.045 9.045 7.848 1.197 RESID 236 (S): N 118.377 118.377 119.202 -0.825 RESID 236 (S): HA 6.012 6.012 5.462 0.550 RESID 236 (S): C 180.053 180.053 174.050 6.003 RESID 236 (S): CA 57.368 57.368 56.621 0.747 RESID 236 (S): CB 66.815 66.815 66.391 0.424 RESID 236 (S): H 8.878 8.878 8.552 0.326 RESID 237 (G): N 106.459 106.459 106.421 0.038 RESID 237 (G): C 180.702 180.702 172.800 7.902 RESID 237 (G): CA 44.835 44.835 45.542 -0.707 RESID 237 (G): H 8.899 8.899 7.605 1.294 RESID 238 (H): N 124.158 124.158 121.929 2.229 RESID 238 (H): HA 4.979 4.979 4.711 0.268 RESID 238 (H): C 178.842 178.842 174.764 4.078 RESID 238 (H): CA 56.387 56.387 56.126 0.261 RESID 238 (H): CB 30.567 30.567 29.236 1.331 RESID 238 (H): H 8.758 8.758 7.793 0.965 RESID 239 (P): HA 3.645 3.645 3.959 -0.314 RESID 239 (P): CA 66.598 66.598 65.918 0.680 RESID 239 (P): CB 31.311 31.311 31.834 -0.523 RESID 240 (S): N 112.141 112.141 114.140 -1.999 RESID 240 (S): HA 4.080 4.080 4.159 -0.079 RESID 240 (S): C 174.410 174.410 176.056 -1.646 RESID 240 (S): CA 61.053 61.053 61.986 -0.933 RESID 240 (S): H 9.455 9.455 8.432 1.023 RESID 241 (C): N 125.662 125.662 119.752 5.910 RESID 241 (C): HA 3.916 3.916 4.105 -0.189 RESID 241 (C): C 177.170 177.170 175.733 1.437 RESID 241 (C): CA 63.436 63.436 61.319 2.117 RESID 241 (C): CB 29.452 29.452 26.413 3.039 RESID 241 (C): H 7.098 7.098 8.097 -0.999 RESID 242 (L): N 119.600 119.600 117.298 2.302 RESID 242 (L): HA 3.254 3.254 3.596 -0.342 RESID 242 (L): C 178.690 178.690 175.919 2.771 RESID 242 (L): CA 55.586 55.586 54.834 0.752 RESID 242 (L): CB 41.140 41.140 41.630 -0.490 RESID 242 (L): H 7.540 7.540 7.661 -0.121 RESID 243 (K): N 111.997 111.997 114.388 -2.391 RESID 243 (K): HA 3.681 3.681 3.881 -0.200 RESID 243 (K): C 177.204 177.204 175.539 1.665 RESID 243 (K): CA 56.885 56.885 56.891 -0.006 RESID 243 (K): CB 28.150 28.150 28.964 -0.814 RESID 243 (K): H 7.341 7.341 7.324 0.017 RESID 244 (F): N 118.379 118.379 119.330 -0.951 RESID 244 (F): HA 4.912 4.912 4.640 0.272 RESID 244 (F): C 176.599 176.599 175.821 0.778 RESID 244 (F): CA 53.419 53.419 55.136 -1.717 RESID 244 (F): CB 38.367 38.367 40.257 -1.890 RESID 244 (F): H 7.799 7.799 8.273 -0.474 RESID 245 (S): N 120.314 120.314 116.828 3.486 RESID 245 (S): HA 4.694 4.694 4.771 -0.077 RESID 245 (S): C 179.449 179.449 173.814 5.635 RESID 245 (S): CA 56.382 56.382 55.952 0.430 RESID 245 (S): CB 62.474 62.474 63.855 -1.381 RESID 245 (S): H 8.507 8.507 8.469 0.038 RESID 246 (P): HA 4.237 4.237 4.128 0.109 RESID 246 (P): C 175.720 175.720 177.782 -2.062 RESID 246 (P): CA 66.068 66.068 65.620 0.448 RESID 246 (P): CB 31.676 31.676 31.713 -0.037 RESID 247 (E): N 116.661 116.661 116.489 0.172 RESID 247 (E): HA 3.947 3.947 4.097 -0.150 RESID 247 (E): C 174.525 174.525 178.348 -3.823 RESID 247 (E): CA 60.126 60.126 59.122 1.004 RESID 247 (E): CB 28.702 28.702 28.286 0.416 RESID 247 (E): H 8.670 8.670 8.778 -0.108 RESID 248 (L): N 123.718 123.718 122.359 1.359 RESID 248 (L): HA 4.034 4.034 4.448 -0.414 RESID 248 (L): C 175.452 175.452 178.788 -3.336 RESID 248 (L): CA 57.924 57.924 57.298 0.626 RESID 248 (L): CB 41.611 41.611 41.514 0.097 RESID 248 (L): H 7.775 7.775 7.743 0.032 RESID 249 (T): N 115.509 115.509 116.268 -0.759 RESID 249 (T): HA 4.284 4.284 3.938 0.346 RESID 249 (T): C 178.469 178.469 176.886 1.583 RESID 249 (T): CA 68.032 68.032 67.442 0.590 RESID 249 (T): CB 67.965 67.965 68.293 -0.328 RESID 249 (T): H 8.117 8.117 8.760 -0.643 RESID 250 (V): N 117.059 117.059 120.806 -3.747 RESID 250 (V): HA 3.495 3.495 3.659 -0.164 RESID 250 (V): C 175.032 175.032 177.775 -2.743 RESID 250 (V): CA 66.232 66.232 66.596 -0.364 RESID 250 (V): CB 31.938 31.938 31.461 0.477 RESID 250 (V): H 7.192 7.192 7.470 -0.278 RESID 251 (R): N 119.052 119.052 119.845 -0.793 RESID 251 (R): HA 4.032 4.032 4.110 -0.078 RESID 251 (R): C 173.623 173.623 178.821 -5.198 RESID 251 (R): CA 59.080 59.080 58.762 0.318 RESID 251 (R): CB 29.660 29.660 30.137 -0.478 RESID 251 (R): H 7.274 7.274 7.387 -0.113 RESID 252 (V): N 115.485 115.485 120.067 -4.582 RESID 252 (V): HA 3.788 3.788 3.766 0.022 RESID 252 (V): C 175.012 175.012 177.857 -2.845 RESID 252 (V): CA 65.351 65.351 66.528 -1.177 RESID 252 (V): CB 31.125 31.125 31.801 -0.676 RESID 252 (V): H 8.594 8.594 8.409 0.185 RESID 253 (K): N 118.099 118.099 118.992 -0.893 RESID 253 (K): HA 4.053 4.053 4.032 0.021 RESID 253 (K): C 176.505 176.505 176.825 -0.320 RESID 253 (K): CA 58.822 58.822 58.816 0.006 RESID 253 (K): CB 32.331 32.331 32.441 -0.110 RESID 253 (K): H 7.561 7.561 8.209 -0.648 RESID 254 (A): N 119.885 119.885 120.514 -0.629 RESID 254 (A): HA 4.564 4.564 4.534 0.030 RESID 254 (A): C 177.019 177.019 176.360 0.659 RESID 254 (A): CA 51.498 51.498 51.730 -0.232 RESID 254 (A): CB 19.538 19.538 19.376 0.162 RESID 254 (A): H 7.312 7.312 7.441 -0.129 RESID 255 (L): N 119.729 119.729 117.273 2.456 RESID 255 (L): HA 4.700 4.700 4.951 -0.251 RESID 255 (L): C 177.988 177.988 175.326 2.662 RESID 255 (L): CA 53.270 53.270 53.799 -0.529 RESID 255 (L): CB 44.412 44.412 45.194 -0.782 RESID 255 (L): H 7.573 7.573 7.734 -0.161 RESID 256 (R): HA 4.452 4.452 4.307 0.145 RESID 256 (R): C 178.852 178.852 175.321 3.531 RESID 256 (R): CA 55.286 55.286 56.905 -1.619 RESID 256 (R): CB 28.297 28.297 28.752 -0.455 RESID 257 (W): N 131.839 131.839 126.410 5.429 RESID 257 (W): HA 4.428 4.428 4.720 -0.292 RESID 257 (W): C 179.085 179.085 174.709 4.376 RESID 257 (W): CA 59.359 59.359 57.122 2.237 RESID 257 (W): CB 29.381 29.381 31.333 -1.952 RESID 257 (W): H 8.516 8.516 8.392 0.124 RESID 258 (Q): N 124.273 124.273 124.894 -0.621 RESID 258 (Q): HA 5.153 5.153 4.145 1.008 RESID 258 (Q): C 180.123 180.123 173.832 6.291 RESID 258 (Q): CA 52.232 52.232 53.302 -1.070 RESID 258 (Q): CB 33.268 33.268 31.713 1.555 RESID 258 (Q): H 7.617 7.617 7.651 -0.034 RESID 259 (C): N 121.865 121.865 119.694 2.171 RESID 259 (C): HA 3.856 3.856 3.867 -0.011 RESID 259 (C): C 177.759 177.759 176.493 1.266 RESID 259 (C): CA 57.285 57.285 57.465 -0.180 RESID 259 (C): CB 30.907 30.907 28.559 2.348 RESID 259 (C): H 8.867 8.867 7.942 0.925 RESID 260 (I): N 116.777 116.777 120.081 -3.304 RESID 260 (I): HA 3.658 3.658 3.614 0.044 RESID 260 (I): C 177.086 177.086 175.746 1.340 RESID 260 (I): CA 63.631 63.631 64.456 -0.825 RESID 260 (I): CB 38.314 38.314 38.306 0.008 RESID 260 (I): H 8.394 8.394 8.561 -0.167 RESID 261 (E): N 120.777 120.777 118.183 2.594 RESID 261 (E): HA 4.091 4.091 4.156 -0.065 RESID 261 (E): C 175.124 175.124 177.272 -2.148 RESID 261 (E): CA 58.624 58.624 58.265 0.359 RESID 261 (E): CB 29.914 29.914 29.630 0.284 RESID 261 (E): H 8.004 8.004 8.085 -0.081 RESID 262 (C): N 121.331 121.331 117.089 4.242 RESID 262 (C): HA 3.894 3.894 4.422 -0.528 RESID 262 (C): C 178.151 178.151 174.685 3.466 RESID 262 (C): CA 61.122 61.122 59.109 2.013 RESID 262 (C): CB 31.166 31.166 28.071 3.095 RESID 262 (C): H 7.709 7.709 7.547 0.162 RESID 263 (K): N 118.419 118.419 122.339 -3.920 RESID 263 (K): HA 3.388 3.388 3.851 -0.463 RESID 263 (K): C 177.499 177.499 175.893 1.606 RESID 263 (K): CA 57.211 57.211 57.701 -0.490 RESID 263 (K): CB 31.819 31.819 32.365 -0.546 RESID 263 (K): H 7.389 7.389 8.311 -0.922 RESID 264 (T): N 117.564 117.564 113.660 3.904 RESID 264 (T): HA 4.389 4.389 4.572 -0.183 RESID 264 (T): C 180.560 180.560 173.124 7.436 RESID 264 (T): CA 58.624 58.624 59.174 -0.550 RESID 264 (T): CB 71.649 71.649 72.106 -0.457 RESID 264 (T): H 7.894 7.894 7.622 0.272 RESID 265 (C): N 125.216 125.216 119.672 5.544 RESID 265 (C): HA 3.909 3.909 4.550 -0.641 RESID 265 (C): C 175.325 175.325 175.874 -0.549 RESID 265 (C): CA 58.449 58.449 58.777 -0.328 RESID 265 (C): CB 30.989 30.989 27.694 3.295 RESID 265 (C): H 8.658 8.658 8.747 -0.089 RESID 266 (S): N 125.110 125.110 121.169 3.941 RESID 266 (S): HA 4.088 4.088 4.315 -0.227 RESID 266 (S): C 179.926 179.926 174.804 5.122 RESID 266 (S): CA 62.317 62.317 59.101 3.216 RESID 266 (S): CB 64.532 64.532 62.980 1.552 RESID 266 (S): H 8.606 8.606 7.627 0.979 RESID 267 (S): N 117.213 117.213 116.682 0.531 RESID 267 (S): HA 4.789 4.789 4.446 0.343 RESID 267 (S): C 178.673 178.673 176.198 2.475 RESID 267 (S): CA 59.413 59.413 60.904 -1.491 RESID 267 (S): CB 64.262 64.262 64.040 0.222 RESID 267 (S): H 8.711 8.711 7.351 1.360 RESID 268 (C): N 119.141 119.141 116.636 2.505 RESID 268 (C): HA 4.379 4.379 4.766 -0.387 RESID 268 (C): CA 59.273 59.273 58.629 0.644 RESID 268 (C): CB 30.931 30.931 28.599 2.332 RESID 268 (C): H 8.218 8.218 8.083 0.135 RESID 269 (R): N 120.652 120.652 121.308 -0.656 RESID 269 (R): HA 4.103 4.103 4.048 0.055 RESID 269 (R): C 178.452 178.452 174.341 4.111 RESID 269 (R): CA 56.760 56.760 57.007 -0.247 RESID 269 (R): CB 27.905 27.905 27.621 0.284 RESID 269 (R): H 7.933 7.933 8.122 -0.189 RESID 270 (D): N 120.976 120.976 119.103 1.873 RESID 270 (D): HA 4.778 4.778 4.858 -0.080 RESID 270 (D): C 176.416 176.416 175.149 1.267 RESID 270 (D): CA 54.013 54.013 53.666 0.346 RESID 270 (D): CB 42.466 42.466 44.414 -1.948 RESID 270 (D): H 8.327 8.327 8.396 -0.069 RESID 271 (Q): N 123.917 123.917 121.494 2.423 RESID 271 (Q): HA 4.241 4.241 4.500 -0.259 RESID 271 (Q): C 176.734 176.734 176.621 0.113 RESID 271 (Q): CA 56.684 56.684 55.346 1.339 RESID 271 (Q): CB 29.126 29.126 29.925 -0.799 RESID 271 (Q): H 8.799 8.799 8.384 0.415 RESID 272 (G): N 108.773 108.773 107.529 1.244 RESID 272 (G): C 179.239 179.239 174.392 4.847 RESID 272 (G): CA 45.611 45.611 44.461 1.150 RESID 272 (G): H 8.668 8.668 7.975 0.693 RESID 273 (K): N 120.537 120.537 121.050 -0.513 RESID 273 (K): HA 4.752 4.752 4.036 0.716 RESID 273 (K): C 177.129 177.129 178.539 -1.410 RESID 273 (K): CA 55.910 55.910 59.071 -3.161 RESID 273 (K): CB 32.762 32.762 32.389 0.373 RESID 273 (K): H 7.737 7.737 8.448 -0.711 RESID 274 (N): HA 4.554 4.554 4.557 -0.003 RESID 274 (N): C 178.244 178.244 177.166 1.078 RESID 274 (N): CA 53.598 53.598 55.755 -2.157 RESID 274 (N): CB 38.361 38.361 38.233 0.128 RESID 275 (A): N 125.026 125.026 120.965 4.061 RESID 275 (A): HA 4.346 4.346 4.290 0.056 RESID 275 (A): C 175.867 175.867 179.192 -3.325 RESID 275 (A): CA 52.631 52.631 54.300 -1.669 RESID 275 (A): CB 18.932 18.932 18.669 0.263 RESID 275 (A): H 8.436 8.436 7.555 0.881 RESID 276 (D): N 119.041 119.041 116.761 2.280 RESID 276 (D): HA 4.486 4.486 4.591 -0.105 RESID 276 (D): C 177.148 177.148 176.572 0.576 RESID 276 (D): CA 55.237 55.237 55.424 -0.187 RESID 276 (D): CB 40.461 40.461 41.206 -0.745 RESID 276 (D): H 8.329 8.329 7.840 0.489 RESID 277 (N): N 116.150 116.150 117.165 -1.015 RESID 277 (N): HA 4.708 4.708 4.792 -0.084 RESID 277 (N): C 179.306 179.306 174.906 4.400 RESID 277 (N): CA 52.664 52.664 52.569 0.095 RESID 277 (N): CB 38.477 38.477 39.003 -0.526 RESID 277 (N): H 8.300 8.300 7.752 0.548 RESID 278 (M): N 119.303 119.303 116.483 2.820 RESID 278 (M): HA 4.386 4.386 4.282 0.104 RESID 278 (M): C 179.724 179.724 175.256 4.468 RESID 278 (M): CA 55.470 55.470 55.798 -0.328 RESID 278 (M): CB 34.682 34.682 33.533 1.149 RESID 278 (M): H 7.618 7.618 7.129 0.489 RESID 279 (L): N 125.212 125.212 120.061 5.151 RESID 279 (L): HA 4.102 4.102 4.110 -0.008 RESID 279 (L): C 178.970 178.970 175.673 3.297 RESID 279 (L): CA 53.491 53.491 53.291 0.200 RESID 279 (L): CB 43.629 43.629 42.824 0.805 RESID 279 (L): H 8.360 8.360 8.159 0.201 RESID 280 (F): N 117.908 117.908 121.913 -4.005 RESID 280 (F): HA 5.669 5.669 4.911 0.758 RESID 280 (F): C 177.956 177.956 175.997 1.959 RESID 280 (F): CA 55.228 55.228 55.337 -0.109 RESID 280 (F): CB 40.577 40.577 39.242 1.335 RESID 280 (F): H 8.196 8.196 7.994 0.202 RESID 281 (C): N 125.155 125.155 125.825 -0.670 RESID 281 (C): HA 4.776 4.776 4.858 -0.082 RESID 281 (C): C 174.789 174.789 175.787 -0.998 RESID 281 (C): CA 59.909 59.909 59.102 0.807 RESID 281 (C): CB 31.958 31.958 28.634 3.325 RESID 281 (C): H 9.346 9.346 8.776 0.570 RESID 282 (D): N 131.735 131.735 127.542 4.193 RESID 282 (D): HA 4.620 4.620 4.648 -0.028 RESID 282 (D): C 178.276 178.276 176.848 1.428 RESID 282 (D): CA 57.913 57.913 56.280 1.633 RESID 282 (D): CB 42.929 42.929 41.389 1.540 RESID 282 (D): H 9.475 9.475 9.009 0.466 RESID 283 (S): N 116.429 116.429 113.434 2.995 RESID 283 (S): HA 4.612 4.612 4.726 -0.114 RESID 283 (S): C 178.316 178.316 175.126 3.190 RESID 283 (S): CA 59.403 59.403 60.481 -1.078 RESID 283 (S): CB 63.466 63.466 64.994 -1.528 RESID 283 (S): H 9.715 9.715 7.788 1.927 RESID 284 (C): N 118.698 118.698 113.593 5.105 RESID 284 (C): HA 4.647 4.647 4.860 -0.213 RESID 284 (C): C 179.797 179.797 174.183 5.614 RESID 284 (C): CA 58.682 58.682 57.345 1.337 RESID 284 (C): CB 33.336 33.336 29.878 3.458 RESID 284 (C): H 8.070 8.070 7.548 0.522 RESID 285 (D): N 120.561 120.561 120.012 0.549 RESID 285 (D): HA 4.755 4.755 4.516 0.239 RESID 285 (D): C 178.127 178.127 175.202 2.925 RESID 285 (D): CA 57.283 57.283 55.627 1.656 RESID 285 (D): CB 45.137 45.137 40.070 5.067 RESID 285 (D): H 8.112 8.112 8.336 -0.224 RESID 286 (R): N 119.824 119.824 118.809 1.015 RESID 286 (R): HA 4.041 4.041 4.525 -0.484 RESID 286 (R): C 177.351 177.351 176.394 0.957 RESID 286 (R): CA 58.666 58.666 55.259 3.407 RESID 286 (R): CB 31.591 31.591 31.201 0.390 RESID 286 (R): H 8.916 8.916 7.547 1.369 RESID 287 (G): N 106.136 106.136 109.995 -3.859 RESID 287 (G): C 181.046 181.046 172.737 8.309 RESID 287 (G): CA 44.108 44.108 44.486 -0.378 RESID 287 (G): H 9.056 9.056 8.506 0.550 RESID 288 (F): N 119.000 119.000 122.779 -3.779 RESID 288 (F): HA 5.474 5.474 4.716 0.758 RESID 288 (F): C 177.169 177.169 175.008 2.161 RESID 288 (F): CA 56.048 56.048 56.781 -0.733 RESID 288 (F): CB 44.719 44.719 43.191 1.528 RESID 288 (F): H 8.705 8.705 8.764 -0.059 RESID 289 (H): N 122.062 122.062 123.619 -1.557 RESID 289 (H): HA 4.661 4.661 4.406 0.255 RESID 289 (H): C 175.027 175.027 176.582 -1.555 RESID 289 (H): CA 58.441 58.441 58.085 0.356 RESID 289 (H): CB 30.009 30.009 30.458 -0.449 RESID 289 (H): H 8.755 8.755 8.531 0.224 RESID 290 (M): N 124.713 124.713 122.262 2.451 RESID 290 (M): HA 3.849 3.849 3.974 -0.125 RESID 290 (M): C 174.913 174.913 177.743 -2.830 RESID 290 (M): CA 61.039 61.039 60.009 1.030 RESID 290 (M): CB 32.635 32.635 32.758 -0.123 RESID 290 (M): H 8.946 8.946 8.956 -0.010 RESID 291 (E): N 115.775 115.775 118.249 -2.474 RESID 291 (E): HA 4.237 4.237 4.211 0.026 RESID 291 (E): C 176.818 176.818 177.148 -0.330 RESID 291 (E): CA 58.340 58.340 58.708 -0.368 RESID 291 (E): CB 28.537 28.537 29.207 -0.670 RESID 291 (E): H 9.868 9.868 8.752 1.116 RESID 292 (C): N 118.568 118.568 116.913 1.655 RESID 292 (C): HA 4.378 4.378 4.461 -0.083 RESID 292 (C): C 177.626 177.626 175.427 2.199 RESID 292 (C): CA 60.264 60.264 59.857 0.407 RESID 292 (C): CB 30.836 30.836 25.674 5.162 RESID 292 (C): H 7.795 7.795 8.263 -0.468 RESID 293 (C): N 119.120 119.120 119.950 -0.830 RESID 293 (C): HA 4.213 4.213 4.511 -0.298 RESID 293 (C): C 181.398 181.398 173.426 7.972 RESID 293 (C): CA 61.151 61.151 60.293 0.858 RESID 293 (C): CB 29.148 29.148 29.192 -0.044 RESID 293 (C): H 6.903 6.903 7.873 -0.970 RESID 294 (D): N 119.087 119.087 128.996 -9.909 RESID 294 (D): HA 4.904 4.904 5.055 -0.151 RESID 294 (D): CA 50.151 50.151 51.976 -1.825 RESID 294 (D): CB 43.224 43.224 43.260 -0.035 RESID 294 (D): H 7.886 7.886 8.324 -0.438 RESID 295 (P): HA 5.148 5.148 4.627 0.521 RESID 295 (P): CA 62.306 62.306 61.548 0.758 RESID 295 (P): CB 32.939 32.939 31.067 1.872 RESID 296 (P): HA 4.203 4.203 4.535 -0.332 RESID 296 (P): C 176.442 176.442 176.548 -0.106 RESID 296 (P): CA 63.385 63.385 63.276 0.109 RESID 296 (P): CB 32.020 32.020 32.339 -0.319 RESID 297 (L): N 122.426 122.426 122.336 0.090 RESID 297 (L): HA 4.633 4.633 4.647 -0.014 RESID 297 (L): C 176.489 176.489 177.409 -0.920 RESID 297 (L): CA 53.747 53.747 54.079 -0.332 RESID 297 (L): CB 44.388 44.388 43.642 0.746 RESID 297 (L): H 7.748 7.748 8.127 -0.379 RESID 298 (T): HA 4.311 4.311 4.377 -0.066 RESID 298 (T): C 179.279 179.279 174.151 5.128 RESID 298 (T): CA 61.422 61.422 62.718 -1.296 RESID 298 (T): CB 69.485 69.485 69.789 -0.304 RESID 299 (R): N 119.963 119.963 118.811 1.152 RESID 299 (R): HA 4.409 4.409 4.703 -0.294 RESID 299 (R): C 178.617 178.617 174.326 4.291 RESID 299 (R): CA 54.247 54.247 54.603 -0.356 RESID 299 (R): CB 32.795 32.795 31.697 1.098 RESID 299 (R): H 7.386 7.386 7.959 -0.573 RESID 300 (M): N 123.915 123.915 120.814 3.101 RESID 300 (M): HA 4.425 4.425 4.441 -0.016 RESID 300 (M): C 178.876 178.876 174.529 4.347 RESID 300 (M): CA 53.493 53.493 54.182 -0.689 RESID 300 (M): CB 31.377 31.377 32.231 -0.854 RESID 300 (M): H 8.747 8.747 8.421 0.326 RESID 301 (P): HA 4.413 4.413 4.419 -0.006 RESID 301 (P): C 177.053 177.053 176.247 0.806 RESID 301 (P): CA 62.852 62.852 62.690 0.162 RESID 301 (P): CB 32.085 32.085 32.416 -0.331 RESID 302 (K): N 121.496 121.496 123.848 -2.352 RESID 302 (K): HA 4.403 4.403 4.431 -0.028 RESID 302 (K): C 176.428 176.428 176.865 -0.437 RESID 302 (K): CA 55.624 55.624 55.398 0.226 RESID 302 (K): CB 32.934 32.934 32.237 0.696 RESID 302 (K): H 8.439 8.439 8.470 -0.031 RESID 303 (G): N 110.749 110.749 112.738 -1.989 RESID 303 (G): C 180.490 180.490 173.728 6.762 RESID 303 (G): CA 44.422 44.422 44.581 -0.159 RESID 303 (G): H 8.246 8.246 8.105 0.141 RESID 304 (M): N 120.938 120.938 121.303 -0.365 RESID 304 (M): HA 4.424 4.424 4.715 -0.291 RESID 304 (M): C 177.863 177.863 175.605 2.258 RESID 304 (M): CA 56.367 56.367 55.267 1.100 RESID 304 (M): CB 33.525 33.525 33.644 -0.119 RESID 304 (M): H 8.264 8.264 8.300 -0.036 RESID 305 (W): N 128.836 128.836 126.172 2.664 RESID 305 (W): HA 4.562 4.562 4.886 -0.324 RESID 305 (W): C 180.941 180.941 174.018 6.923 RESID 305 (W): CA 59.611 59.611 56.511 3.100 RESID 305 (W): CB 30.463 30.463 31.234 -0.771 RESID 305 (W): H 9.555 9.555 8.604 0.951 RESID 306 (I): N 126.194 126.194 126.178 0.016 RESID 306 (I): HA 4.768 4.768 4.018 0.750 RESID 306 (I): C 178.370 178.370 174.555 3.815 RESID 306 (I): CA 57.668 57.668 57.590 0.078 RESID 306 (I): CB 39.435 39.435 39.456 -0.021 RESID 306 (I): H 6.871 6.871 7.456 -0.585 RESID 307 (C): N 132.227 132.227 124.404 7.823 RESID 307 (C): HA 3.361 3.361 3.600 -0.239 RESID 307 (C): C 178.670 178.670 176.126 2.544 RESID 307 (C): CA 57.976 57.976 57.282 0.694 RESID 307 (C): CB 34.859 34.859 28.972 5.887 RESID 307 (C): H 9.208 9.208 7.816 1.392 RESID 308 (Q): N 113.729 113.729 121.242 -7.513 RESID 308 (Q): HA 3.946 3.946 3.859 0.087 RESID 308 (Q): C 177.272 177.272 177.189 0.083 RESID 308 (Q): CA 56.675 56.675 58.520 -1.845 RESID 308 (Q): CB 27.957 27.957 28.152 -0.195 RESID 308 (Q): H 7.881 7.881 8.477 -0.596 RESID 309 (I): N 124.882 124.882 118.283 6.599 RESID 309 (I): HA 3.832 3.832 3.830 0.002 RESID 309 (I): C 175.190 175.190 177.394 -2.204 RESID 309 (I): CA 64.170 64.170 63.336 0.834 RESID 309 (I): CB 37.521 37.521 37.686 -0.165 RESID 309 (I): H 8.785 8.785 7.387 1.398 RESID 310 (C): N 124.112 124.112 117.139 6.973 RESID 310 (C): HA 3.759 3.759 4.453 -0.694 RESID 310 (C): CA 63.763 63.763 59.489 4.274 RESID 310 (C): CB 29.277 29.277 28.225 1.052 RESID 310 (C): H 8.145 8.145 7.348 0.797 RESID 311 (R): N 119.148 119.148 119.866 -0.718 RESID 311 (R): HA 4.368 4.368 4.644 -0.276 RESID 311 (R): CA 53.726 53.726 53.266 0.460 RESID 311 (R): CB 30.758 30.758 30.476 0.282 RESID 311 (R): H 7.926 7.926 7.849 0.077 RESID 312 (P): HA 4.479 4.479 4.419 0.060 RESID 312 (P): C 177.008 177.008 177.356 -0.348 RESID 312 (P): CA 63.475 63.475 63.011 0.464 RESID 312 (P): CB 31.987 31.987 31.927 0.060 N HA C CA CB H RESID 208 (I): -0.149 -0.006 4.338 -0.368 1.824 -0.411 RESID 209 (C): 1.988 -0.832 -0.123 -0.345 2.565 0.191 RESID 210 (S): 0.478 -0.237 4.581 0.426 0.182 0.488 RESID 211 (F): 0.742 -0.270 0.277 0.822 0.073 1.072 RESID 212 (C): 1.292 0.007 1.882 1.395 3.716 0.398 RESID 213 (L): -0.476 0.090 1.256 1.271 -2.289 0.095 RESID 214 (G): 5.350 ----- 5.737 -0.348 ----- 1.559 RESID 215 (T): -6.081 0.155 -0.828 -0.385 2.047 -0.242 RESID 216 (K): 2.123 0.620 -1.688 -2.109 -0.319 0.591 RESID 217 (E): 0.745 -0.046 0.190 -0.298 0.235 0.228 RESID 218 (Q): -0.282 -0.558 7.016 -0.001 0.966 -0.469 RESID 219 (N): 4.113 -0.198 -1.335 -0.083 -3.354 0.092 RESID 220 (R): -0.488 -0.017 -0.414 0.509 -0.408 -0.685 RESID 221 (E): -0.246 -0.059 3.382 -0.226 0.982 -0.276 RESID 222 (K): -3.353 -0.395 3.702 -0.855 -2.274 0.191 RESID 223 (K): -2.063 0.252 5.543 -0.183 0.735 -0.116 RESID 224 (P): ----- -0.255 ----- -0.414 -0.098 ----- RESID 225 (E): 0.461 -0.368 5.971 1.248 -1.405 -0.823 RESID 226 (E): 0.883 -0.091 3.357 -0.498 -0.276 -0.190 RESID 227 (L): -8.537 0.217 -0.843 -0.370 0.620 -0.249 RESID 228 (I): -4.329 0.154 3.117 -1.285 2.074 0.230 RESID 229 (S): -5.148 0.661 7.094 -0.762 1.300 0.323 RESID 230 (C): 2.777 -0.393 -0.416 1.243 2.356 0.776 RESID 231 (A): 2.890 -0.211 -0.471 1.023 1.113 0.129 RESID 232 (D): -0.113 0.207 -0.291 1.939 0.926 0.843 RESID 233 (C): 3.336 -0.089 0.506 -0.007 1.915 0.604 RESID 234 (G): 1.302 ----- 5.916 1.309 ----- -0.356 RESID 235 (N): -0.231 0.133 1.815 0.455 0.770 1.197 RESID 236 (S): -0.825 0.550 6.003 0.747 0.424 0.326 RESID 237 (G): 0.038 ----- 7.902 -0.707 ----- 1.294 RESID 238 (H): 2.229 0.268 4.078 0.261 1.331 0.965 RESID 239 (P): ----- -0.314 ----- 0.680 -0.523 ----- RESID 240 (S): -1.999 -0.079 -1.646 -0.933 ----- 1.023 RESID 241 (C): 5.910 -0.189 1.437 2.117 3.039 -0.999 RESID 242 (L): 2.302 -0.342 2.771 0.752 -0.490 -0.121 RESID 243 (K): -2.391 -0.200 1.665 -0.006 -0.814 0.017 RESID 244 (F): -0.951 0.272 0.778 -1.717 -1.890 -0.474 RESID 245 (S): 3.486 -0.077 5.635 0.430 -1.381 0.038 RESID 246 (P): ----- 0.109 -2.062 0.448 -0.037 ----- RESID 247 (E): 0.172 -0.150 -3.823 1.004 0.416 -0.108 RESID 248 (L): 1.359 -0.414 -3.336 0.626 0.097 0.032 RESID 249 (T): -0.759 0.346 1.583 0.590 -0.328 -0.643 RESID 250 (V): -3.747 -0.164 -2.743 -0.364 0.477 -0.278 RESID 251 (R): -0.793 -0.078 -5.198 0.318 -0.478 -0.113 RESID 252 (V): -4.582 0.022 -2.845 -1.177 -0.676 0.185 RESID 253 (K): -0.893 0.021 -0.320 0.006 -0.110 -0.648 RESID 254 (A): -0.629 0.030 0.659 -0.232 0.162 -0.129 RESID 255 (L): 2.456 -0.251 2.662 -0.529 -0.782 -0.161 RESID 256 (R): ----- 0.145 3.531 -1.619 -0.455 ----- RESID 257 (W): 5.429 -0.292 4.376 2.237 -1.952 0.124 RESID 258 (Q): -0.621 1.008 6.291 -1.070 1.555 -0.034 RESID 259 (C): 2.171 -0.011 1.266 -0.180 2.348 0.925 RESID 260 (I): -3.304 0.044 1.340 -0.825 0.008 -0.167 RESID 261 (E): 2.594 -0.065 -2.148 0.359 0.284 -0.081 RESID 262 (C): 4.242 -0.528 3.466 2.013 3.095 0.162 RESID 263 (K): -3.920 -0.463 1.606 -0.490 -0.546 -0.922 RESID 264 (T): 3.904 -0.183 7.436 -0.550 -0.457 0.272 RESID 265 (C): 5.544 -0.641 -0.549 -0.328 3.295 -0.089 RESID 266 (S): 3.941 -0.227 5.122 3.216 1.552 0.979 RESID 267 (S): 0.531 0.343 2.475 -1.491 0.222 1.360 RESID 268 (C): 2.505 -0.387 ----- 0.644 2.332 0.135 RESID 269 (R): -0.656 0.055 4.111 -0.247 0.284 -0.189 RESID 270 (D): 1.873 -0.080 1.267 0.346 -1.948 -0.069 RESID 271 (Q): 2.423 -0.259 0.113 1.339 -0.799 0.415 RESID 272 (G): 1.244 ----- 4.847 1.150 ----- 0.693 RESID 273 (K): -0.513 0.716 -1.410 -3.161 0.373 -0.711 RESID 274 (N): ----- -0.003 1.078 -2.157 0.128 ----- RESID 275 (A): 4.061 0.056 -3.325 -1.669 0.263 0.881 RESID 276 (D): 2.280 -0.105 0.576 -0.187 -0.745 0.489 RESID 277 (N): -1.015 -0.084 4.400 0.095 -0.526 0.548 RESID 278 (M): 2.820 0.104 4.468 -0.328 1.149 0.489 RESID 279 (L): 5.151 -0.008 3.297 0.200 0.805 0.201 RESID 280 (F): -4.005 0.758 1.959 -0.109 1.335 0.202 RESID 281 (C): -0.670 -0.082 -0.998 0.807 3.325 0.570 RESID 282 (D): 4.193 -0.028 1.428 1.633 1.540 0.466 RESID 283 (S): 2.995 -0.114 3.190 -1.078 -1.528 1.927 RESID 284 (C): 5.105 -0.213 5.614 1.337 3.458 0.522 RESID 285 (D): 0.549 0.239 2.925 1.656 5.067 -0.224 RESID 286 (R): 1.015 -0.484 0.957 3.407 0.390 1.369 RESID 287 (G): -3.859 ----- 8.309 -0.378 ----- 0.550 RESID 288 (F): -3.779 0.758 2.161 -0.733 1.528 -0.059 RESID 289 (H): -1.557 0.255 -1.555 0.356 -0.449 0.224 RESID 290 (M): 2.451 -0.125 -2.830 1.030 -0.123 -0.010 RESID 291 (E): -2.474 0.026 -0.330 -0.368 -0.670 1.116 RESID 292 (C): 1.655 -0.083 2.199 0.407 5.162 -0.468 RESID 293 (C): -0.830 -0.298 7.972 0.858 -0.044 -0.970 RESID 294 (D): -9.909 -0.151 ----- -1.825 -0.035 -0.438 RESID 295 (P): ----- 0.521 ----- 0.758 1.872 ----- RESID 296 (P): ----- -0.332 -0.106 0.109 -0.319 ----- RESID 297 (L): 0.090 -0.014 -0.920 -0.332 0.746 -0.379 RESID 298 (T): ----- -0.066 5.128 -1.296 -0.304 ----- RESID 299 (R): 1.152 -0.294 4.291 -0.356 1.098 -0.573 RESID 300 (M): 3.101 -0.016 4.347 -0.689 -0.854 0.326 RESID 301 (P): ----- -0.006 0.806 0.162 -0.331 ----- RESID 302 (K): -2.352 -0.028 -0.437 0.226 0.696 -0.031 RESID 303 (G): -1.989 ----- 6.762 -0.159 ----- 0.141 RESID 304 (M): -0.365 -0.291 2.258 1.100 -0.119 -0.036 RESID 305 (W): 2.664 -0.324 6.923 3.100 -0.771 0.951 RESID 306 (I): 0.016 0.750 3.815 0.078 -0.021 -0.585 RESID 307 (C): 7.823 -0.239 2.544 0.694 5.887 1.392 RESID 308 (Q): -7.513 0.087 0.083 -1.845 -0.195 -0.596 RESID 309 (I): 6.599 0.002 -2.204 0.834 -0.165 1.398 RESID 310 (C): 6.973 -0.694 ----- 4.274 1.052 0.797 RESID 311 (R): -0.718 -0.276 ----- 0.460 0.282 0.077 RESID 312 (P): ----- 0.060 -0.348 0.464 0.060 ----- DATA CS_STAT_INFO N RMS: 3.322 ppm Count: 95 Average Difference: -0.467 +/- 3.306 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 112 Average Difference: 0.033 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 3.590 ppm Count: 99 Average Difference: -1.944 +/- 3.033 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 106 Average Difference: -0.171 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.653 ppm Count: 99 Average Difference: -0.519 +/- 1.577 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 95 Average Difference: -0.194 +/- 0.617 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.544 -0.134 RESID 207 (P): C 178.375 178.375 176.055 2.320 RESID 207 (P): CA 63.767 63.767 62.778 0.989 RESID 207 (P): CB 30.886 30.886 30.070 0.816 RESID 208 (I): N 117.219 117.219 117.714 -0.495 RESID 208 (I): HA 4.536 4.536 4.575 -0.039 RESID 208 (I): C 179.146 179.146 174.459 4.687 RESID 208 (I): CA 58.339 58.339 58.336 0.003 RESID 208 (I): CB 42.331 42.331 41.041 1.290 RESID 208 (I): H 7.432 7.432 7.611 -0.179 RESID 209 (C): N 125.214 125.214 120.640 4.574 RESID 209 (C): HA 3.977 3.977 5.262 -1.285 RESID 209 (C): C 176.563 176.563 176.297 0.266 RESID 209 (C): CA 57.732 57.732 57.858 -0.126 RESID 209 (C): CB 30.994 30.994 28.442 2.553 RESID 209 (C): H 8.649 8.649 8.211 0.438 RESID 210 (S): N 125.162 125.162 122.920 2.242 RESID 210 (S): HA 4.033 4.033 4.290 -0.257 RESID 210 (S): C 179.627 179.627 174.477 5.150 RESID 210 (S): CA 61.188 61.188 60.739 0.449 RESID 210 (S): CB 63.246 63.246 63.125 0.121 RESID 210 (S): H 9.038 9.038 8.763 0.275 RESID 211 (F): N 120.857 120.857 119.299 1.558 RESID 211 (F): HA 4.402 4.402 4.635 -0.233 RESID 211 (F): C 176.944 176.944 176.721 0.223 RESID 211 (F): CA 60.438 60.438 59.455 0.983 RESID 211 (F): CB 40.057 40.057 39.690 0.367 RESID 211 (F): H 8.909 8.909 7.838 1.071 RESID 212 (C): N 116.889 116.889 114.191 2.698 RESID 212 (C): HA 4.950 4.950 4.949 0.001 RESID 212 (C): C 177.348 177.348 175.049 2.299 RESID 212 (C): CA 58.542 58.542 57.666 0.876 RESID 212 (C): CB 32.484 32.484 29.470 3.014 RESID 212 (C): H 8.193 8.193 7.830 0.363 RESID 213 (L): N 119.860 119.860 120.481 -0.621 RESID 213 (L): HA 4.291 4.291 4.134 0.157 RESID 213 (L): C 177.769 177.769 176.384 1.385 RESID 213 (L): CA 57.071 57.071 55.579 1.492 RESID 213 (L): CB 38.065 38.065 40.278 -2.213 RESID 213 (L): H 8.078 8.078 7.977 0.101 RESID 214 (G): N 110.164 110.164 105.654 4.510 RESID 214 (G): C 179.682 179.682 174.074 5.608 RESID 214 (G): CA 43.393 43.393 44.102 -0.709 RESID 214 (G): H 9.083 9.083 7.573 1.510 RESID 215 (T): N 107.402 107.402 114.162 -6.760 RESID 215 (T): HA 4.911 4.911 4.640 0.271 RESID 215 (T): C 175.798 175.798 176.888 -1.090 RESID 215 (T): CA 60.287 60.287 60.767 -0.480 RESID 215 (T): CB 72.952 72.952 70.973 1.979 RESID 215 (T): H 7.886 7.886 8.051 -0.165 RESID 216 (K): N 120.544 120.544 118.764 1.780 RESID 216 (K): HA 4.940 4.940 4.485 0.455 RESID 216 (K): C 176.739 176.739 178.273 -1.534 RESID 216 (K): CA 57.260 57.260 59.390 -2.130 RESID 216 (K): CB 31.418 31.418 31.826 -0.409 RESID 216 (K): H 9.323 9.323 8.661 0.662 RESID 217 (E): N 117.960 117.960 117.455 0.505 RESID 217 (E): HA 4.178 4.178 4.246 -0.068 RESID 217 (E): C 177.263 177.263 176.588 0.675 RESID 217 (E): CA 57.289 57.289 56.939 0.350 RESID 217 (E): CB 30.212 30.212 29.920 0.292 RESID 217 (E): H 8.030 8.030 7.755 0.275 RESID 218 (Q): N 117.536 117.536 117.982 -0.446 RESID 218 (Q): HA 3.930 3.930 4.476 -0.546 RESID 218 (Q): C 180.738 180.738 173.638 7.100 RESID 218 (Q): CA 55.303 55.303 55.321 -0.018 RESID 218 (Q): CB 32.489 32.489 31.517 0.972 RESID 218 (Q): H 7.298 7.298 7.849 -0.551 RESID 219 (N): N 124.282 124.282 120.553 3.729 RESID 219 (N): HA 4.116 4.116 4.435 -0.319 RESID 219 (N): C 175.692 175.692 176.988 -1.296 RESID 219 (N): CA 51.233 51.233 51.218 0.015 RESID 219 (N): CB 36.346 36.346 40.151 -3.805 RESID 219 (N): H 8.693 8.693 8.266 0.427 RESID 220 (R): N 119.114 119.114 119.451 -0.337 RESID 220 (R): HA 3.984 3.984 3.947 0.037 RESID 220 (R): C 175.619 175.619 175.824 -0.205 RESID 220 (R): CA 59.703 59.703 59.437 0.266 RESID 220 (R): CB 29.998 29.998 30.530 -0.532 RESID 220 (R): H 8.074 8.074 8.841 -0.767 RESID 221 (E): N 116.768 116.768 116.166 0.602 RESID 221 (E): HA 4.330 4.330 4.411 -0.081 RESID 221 (E): C 178.806 178.806 175.811 2.995 RESID 221 (E): CA 55.302 55.302 55.573 -0.271 RESID 221 (E): CB 29.462 29.462 28.469 0.993 RESID 221 (E): H 7.479 7.479 8.000 -0.521 RESID 222 (K): N 113.528 113.528 117.477 -3.949 RESID 222 (K): HA 3.504 3.504 3.917 -0.413 RESID 222 (K): C 178.780 178.780 174.807 3.973 RESID 222 (K): CA 56.933 56.933 57.768 -0.835 RESID 222 (K): CB 28.448 28.448 30.670 -2.222 RESID 222 (K): H 8.141 8.141 8.049 0.092 RESID 223 (K): N 118.859 118.859 117.808 1.051 RESID 223 (K): HA 4.772 4.772 4.636 0.136 RESID 223 (K): C 180.241 180.241 174.188 6.053 RESID 223 (K): CA 53.025 53.025 52.938 0.087 RESID 223 (K): CB 33.783 33.783 33.633 0.150 RESID 223 (K): H 7.704 7.704 7.649 0.055 RESID 224 (P): HA 4.170 4.170 4.819 -0.649 RESID 224 (P): CA 63.143 63.143 62.783 0.360 RESID 224 (P): CB 31.879 31.879 31.966 -0.087 RESID 225 (E): N 124.417 124.417 124.213 0.204 RESID 225 (E): HA 4.099 4.099 4.479 -0.380 RESID 225 (E): C 180.423 180.423 174.510 5.913 RESID 225 (E): CA 56.664 56.664 56.261 0.403 RESID 225 (E): CB 31.525 31.525 31.892 -0.367 RESID 225 (E): H 8.153 8.153 8.786 -0.633 RESID 226 (E): N 124.253 124.253 124.310 -0.057 RESID 226 (E): HA 4.095 4.095 4.345 -0.250 RESID 226 (E): C 178.924 178.924 175.913 3.011 RESID 226 (E): CA 56.785 56.785 56.913 -0.128 RESID 226 (E): CB 30.105 30.105 30.541 -0.437 RESID 226 (E): H 8.331 8.331 8.552 -0.221 RESID 227 (L): N 116.619 116.619 118.548 -1.929 RESID 227 (L): HA 4.407 4.407 4.510 -0.103 RESID 227 (L): C 175.875 175.875 176.682 -0.807 RESID 227 (L): CA 53.774 53.774 53.092 0.682 RESID 227 (L): CB 43.487 43.487 43.221 0.265 RESID 227 (L): H 8.134 8.134 8.028 0.106 RESID 228 (I): N 121.137 121.137 121.447 -0.310 RESID 228 (I): HA 4.328 4.328 4.110 0.218 RESID 228 (I): C 178.208 178.208 175.817 2.391 RESID 228 (I): CA 59.563 59.563 60.398 -0.835 RESID 228 (I): CB 38.786 38.786 37.523 1.263 RESID 228 (I): H 8.532 8.532 8.246 0.286 RESID 229 (S): N 118.669 118.669 123.771 -5.102 RESID 229 (S): HA 5.441 5.441 4.792 0.649 RESID 229 (S): C 180.829 180.829 174.021 6.808 RESID 229 (S): CA 57.125 57.125 58.169 -1.044 RESID 229 (S): CB 65.532 65.532 64.072 1.460 RESID 229 (S): H 8.551 8.551 8.646 -0.095 RESID 230 (C): N 127.734 127.734 124.833 2.901 RESID 230 (C): HA 4.395 4.395 4.709 -0.314 RESID 230 (C): C 175.619 175.619 176.134 -0.515 RESID 230 (C): CA 59.416 59.416 58.751 0.665 RESID 230 (C): CB 30.642 30.642 28.469 2.173 RESID 230 (C): H 9.173 9.173 8.398 0.775 RESID 231 (A): N 134.201 134.201 130.090 4.111 RESID 231 (A): HA 4.107 4.107 4.214 -0.107 RESID 231 (A): C 176.556 176.556 177.594 -1.038 RESID 231 (A): CA 54.665 54.665 54.213 0.452 RESID 231 (A): CB 19.545 19.545 18.827 0.718 RESID 231 (A): H 9.264 9.264 9.043 0.221 RESID 232 (D): N 118.648 118.648 116.092 2.556 RESID 232 (D): HA 4.833 4.833 4.802 0.031 RESID 232 (D): C 176.623 176.623 176.615 0.008 RESID 232 (D): CA 56.777 56.777 55.746 1.031 RESID 232 (D): CB 43.468 43.468 42.373 1.095 RESID 232 (D): H 8.878 8.878 7.772 1.105 RESID 233 (C): N 119.116 119.116 117.435 1.681 RESID 233 (C): HA 4.907 4.907 4.920 -0.013 RESID 233 (C): C 176.778 176.778 175.840 0.938 RESID 233 (C): CA 59.007 59.007 58.513 0.494 RESID 233 (C): CB 32.707 32.707 29.762 2.946 RESID 233 (C): H 8.462 8.462 7.676 0.786 RESID 234 (G): N 111.890 111.890 107.352 4.538 RESID 234 (G): C 180.408 180.408 173.346 7.062 RESID 234 (G): CA 46.126 46.126 45.743 0.383 RESID 234 (G): H 7.611 7.611 8.265 -0.654 RESID 235 (N): N 122.613 122.613 120.025 2.588 RESID 235 (N): HA 4.658 4.658 4.595 0.063 RESID 235 (N): C 177.177 177.177 174.962 2.215 RESID 235 (N): CA 54.845 54.845 53.475 1.370 RESID 235 (N): CB 39.021 39.021 37.931 1.090 RESID 235 (N): H 9.045 9.045 8.338 0.707 RESID 236 (S): N 118.377 118.377 119.282 -0.905 RESID 236 (S): HA 6.012 6.012 5.051 0.961 RESID 236 (S): C 180.053 180.053 173.914 6.139 RESID 236 (S): CA 57.368 57.368 57.197 0.171 RESID 236 (S): CB 66.815 66.815 65.590 1.225 RESID 236 (S): H 8.878 8.878 8.368 0.510 RESID 237 (G): N 106.459 106.459 107.509 -1.050 RESID 237 (G): C 180.702 180.702 173.034 7.668 RESID 237 (G): CA 44.835 44.835 44.915 -0.080 RESID 237 (G): H 8.899 8.899 7.673 1.226 RESID 238 (H): N 124.158 124.158 124.138 0.020 RESID 238 (H): HA 4.979 4.979 4.540 0.439 RESID 238 (H): C 178.842 178.842 174.666 4.176 RESID 238 (H): CA 56.387 56.387 56.545 -0.158 RESID 238 (H): CB 30.567 30.567 29.232 1.335 RESID 238 (H): H 8.758 8.758 7.856 0.902 RESID 239 (P): HA 3.645 3.645 4.040 -0.395 RESID 239 (P): CA 66.598 66.598 66.357 0.241 RESID 239 (P): CB 31.311 31.311 31.839 -0.528 RESID 240 (S): N 112.141 112.141 113.577 -1.436 RESID 240 (S): HA 4.080 4.080 4.244 -0.164 RESID 240 (S): C 174.410 174.410 177.090 -2.680 RESID 240 (S): CA 61.053 61.053 62.291 -1.238 RESID 240 (S): H 9.455 9.455 8.500 0.955 RESID 241 (C): N 125.662 125.662 120.632 5.030 RESID 241 (C): HA 3.916 3.916 4.186 -0.270 RESID 241 (C): C 177.170 177.170 175.453 1.717 RESID 241 (C): CA 63.436 63.436 61.750 1.686 RESID 241 (C): CB 29.452 29.452 26.518 2.934 RESID 241 (C): H 7.098 7.098 8.251 -1.153 RESID 242 (L): N 119.600 119.600 116.467 3.133 RESID 242 (L): HA 3.254 3.254 3.837 -0.583 RESID 242 (L): C 178.690 178.690 175.453 3.237 RESID 242 (L): CA 55.586 55.586 54.253 1.333 RESID 242 (L): CB 41.140 41.140 41.306 -0.166 RESID 242 (L): H 7.540 7.540 7.872 -0.332 RESID 243 (K): N 111.997 111.997 114.112 -2.115 RESID 243 (K): HA 3.681 3.681 3.879 -0.198 RESID 243 (K): C 177.204 177.204 175.968 1.236 RESID 243 (K): CA 56.885 56.885 57.419 -0.534 RESID 243 (K): CB 28.150 28.150 29.232 -1.082 RESID 243 (K): H 7.341 7.341 7.361 -0.020 RESID 244 (F): N 118.379 118.379 119.290 -0.911 RESID 244 (F): HA 4.912 4.912 4.540 0.372 RESID 244 (F): C 176.599 176.599 176.135 0.464 RESID 244 (F): CA 53.419 53.419 55.659 -2.240 RESID 244 (F): CB 38.367 38.367 39.640 -1.273 RESID 244 (F): H 7.799 7.799 8.125 -0.326 RESID 245 (S): N 120.314 120.314 119.763 0.551 RESID 245 (S): HA 4.694 4.694 4.683 0.011 RESID 245 (S): C 179.449 179.449 173.944 5.505 RESID 245 (S): CA 56.382 56.382 56.266 0.116 RESID 245 (S): CB 62.474 62.474 63.097 -0.623 RESID 245 (S): H 8.507 8.507 8.447 0.060 RESID 246 (P): HA 4.237 4.237 4.159 0.078 RESID 246 (P): C 175.720 175.720 178.190 -2.470 RESID 246 (P): CA 66.068 66.068 66.053 0.015 RESID 246 (P): CB 31.676 31.676 31.712 -0.036 RESID 247 (E): N 116.661 116.661 116.935 -0.274 RESID 247 (E): HA 3.947 3.947 4.093 -0.146 RESID 247 (E): C 174.525 174.525 178.337 -3.812 RESID 247 (E): CA 60.126 60.126 59.132 0.994 RESID 247 (E): CB 28.702 28.702 29.108 -0.406 RESID 247 (E): H 8.670 8.670 8.314 0.356 RESID 248 (L): N 123.718 123.718 120.600 3.118 RESID 248 (L): HA 4.034 4.034 4.385 -0.351 RESID 248 (L): C 175.452 175.452 178.647 -3.195 RESID 248 (L): CA 57.924 57.924 57.438 0.486 RESID 248 (L): CB 41.611 41.611 41.475 0.136 RESID 248 (L): H 7.775 7.775 7.358 0.417 RESID 249 (T): N 115.509 115.509 116.724 -1.215 RESID 249 (T): HA 4.284 4.284 3.990 0.294 RESID 249 (T): C 178.469 178.469 176.730 1.739 RESID 249 (T): CA 68.032 68.032 67.689 0.343 RESID 249 (T): CB 67.965 67.965 68.344 -0.379 RESID 249 (T): H 8.117 8.117 8.604 -0.487 RESID 250 (V): N 117.059 117.059 120.360 -3.301 RESID 250 (V): HA 3.495 3.495 3.746 -0.251 RESID 250 (V): C 175.032 175.032 177.691 -2.659 RESID 250 (V): CA 66.232 66.232 65.530 0.702 RESID 250 (V): CB 31.938 31.938 31.014 0.924 RESID 250 (V): H 7.192 7.192 7.618 -0.426 RESID 251 (R): N 119.052 119.052 119.394 -0.342 RESID 251 (R): HA 4.032 4.032 4.162 -0.130 RESID 251 (R): C 173.623 173.623 177.739 -4.116 RESID 251 (R): CA 59.080 59.080 58.540 0.540 RESID 251 (R): CB 29.660 29.660 30.286 -0.626 RESID 251 (R): H 7.274 7.274 7.453 -0.179 RESID 252 (V): N 115.485 115.485 117.495 -2.010 RESID 252 (V): HA 3.788 3.788 3.983 -0.195 RESID 252 (V): C 175.012 175.012 178.005 -2.993 RESID 252 (V): CA 65.351 65.351 65.102 0.249 RESID 252 (V): CB 31.125 31.125 32.076 -0.951 RESID 252 (V): H 8.594 8.594 7.947 0.647 RESID 253 (K): N 118.099 118.099 120.692 -2.593 RESID 253 (K): HA 4.053 4.053 4.063 -0.010 RESID 253 (K): C 176.505 176.505 177.402 -0.897 RESID 253 (K): CA 58.822 58.822 59.084 -0.262 RESID 253 (K): CB 32.331 32.331 32.172 0.159 RESID 253 (K): H 7.561 7.561 8.604 -1.043 RESID 254 (A): N 119.885 119.885 119.284 0.601 RESID 254 (A): HA 4.564 4.564 4.554 0.010 RESID 254 (A): C 177.019 177.019 176.989 0.030 RESID 254 (A): CA 51.498 51.498 52.056 -0.558 RESID 254 (A): CB 19.538 19.538 19.776 -0.238 RESID 254 (A): H 7.312 7.312 8.063 -0.751 RESID 255 (L): N 119.729 119.729 119.383 0.346 RESID 255 (L): HA 4.700 4.700 4.717 -0.017 RESID 255 (L): C 177.988 177.988 175.586 2.402 RESID 255 (L): CA 53.270 53.270 53.206 0.064 RESID 255 (L): CB 44.412 44.412 44.739 -0.327 RESID 255 (L): H 7.573 7.573 7.479 0.094 RESID 256 (R): HA 4.452 4.452 4.226 0.226 RESID 256 (R): C 178.852 178.852 175.456 3.396 RESID 256 (R): CA 55.286 55.286 56.453 -1.167 RESID 256 (R): CB 28.297 28.297 29.897 -1.600 RESID 257 (W): N 131.839 131.839 128.569 3.270 RESID 257 (W): HA 4.428 4.428 4.752 -0.324 RESID 257 (W): C 179.085 179.085 174.751 4.334 RESID 257 (W): CA 59.359 59.359 57.082 2.277 RESID 257 (W): CB 29.381 29.381 31.206 -1.825 RESID 257 (W): H 8.516 8.516 8.239 0.277 RESID 258 (Q): N 124.273 124.273 124.559 -0.286 RESID 258 (Q): HA 5.153 5.153 4.241 0.912 RESID 258 (Q): C 180.123 180.123 173.946 6.177 RESID 258 (Q): CA 52.232 52.232 53.724 -1.492 RESID 258 (Q): CB 33.268 33.268 31.825 1.443 RESID 258 (Q): H 7.617 7.617 7.471 0.146 RESID 259 (C): N 121.865 121.865 119.744 2.121 RESID 259 (C): HA 3.856 3.856 3.772 0.084 RESID 259 (C): C 177.759 177.759 176.283 1.476 RESID 259 (C): CA 57.285 57.285 57.591 -0.306 RESID 259 (C): CB 30.907 30.907 28.275 2.632 RESID 259 (C): H 8.867 8.867 7.960 0.907 RESID 260 (I): N 116.777 116.777 118.898 -2.121 RESID 260 (I): HA 3.658 3.658 3.649 0.009 RESID 260 (I): C 177.086 177.086 175.667 1.419 RESID 260 (I): CA 63.631 63.631 64.396 -0.765 RESID 260 (I): CB 38.314 38.314 38.339 -0.025 RESID 260 (I): H 8.394 8.394 8.436 -0.042 RESID 261 (E): N 120.777 120.777 117.433 3.344 RESID 261 (E): HA 4.091 4.091 4.231 -0.140 RESID 261 (E): C 175.124 175.124 177.023 -1.899 RESID 261 (E): CA 58.624 58.624 57.520 1.104 RESID 261 (E): CB 29.914 29.914 29.717 0.197 RESID 261 (E): H 8.004 8.004 7.964 0.040 RESID 262 (C): N 121.331 121.331 117.687 3.644 RESID 262 (C): HA 3.894 3.894 4.402 -0.508 RESID 262 (C): C 178.151 178.151 174.571 3.580 RESID 262 (C): CA 61.122 61.122 59.145 1.978 RESID 262 (C): CB 31.166 31.166 28.606 2.560 RESID 262 (C): H 7.709 7.709 7.605 0.104 RESID 263 (K): N 118.419 118.419 122.762 -4.343 RESID 263 (K): HA 3.388 3.388 3.894 -0.506 RESID 263 (K): C 177.499 177.499 175.614 1.885 RESID 263 (K): CA 57.211 57.211 57.949 -0.738 RESID 263 (K): CB 31.819 31.819 32.758 -0.939 RESID 263 (K): H 7.389 7.389 8.089 -0.700 RESID 264 (T): N 117.564 117.564 112.659 4.905 RESID 264 (T): HA 4.389 4.389 4.595 -0.206 RESID 264 (T): C 180.560 180.560 172.842 7.718 RESID 264 (T): CA 58.624 58.624 59.178 -0.554 RESID 264 (T): CB 71.649 71.649 71.993 -0.344 RESID 264 (T): H 7.894 7.894 7.659 0.235 RESID 265 (C): N 125.216 125.216 119.275 5.941 RESID 265 (C): HA 3.909 3.909 4.756 -0.847 RESID 265 (C): C 175.325 175.325 176.162 -0.837 RESID 265 (C): CA 58.449 58.449 58.426 0.023 RESID 265 (C): CB 30.989 30.989 28.147 2.842 RESID 265 (C): H 8.658 8.658 8.543 0.115 RESID 266 (S): N 125.110 125.110 120.568 4.542 RESID 266 (S): HA 4.088 4.088 4.385 -0.297 RESID 266 (S): C 179.926 179.926 174.939 4.987 RESID 266 (S): CA 62.317 62.317 59.557 2.760 RESID 266 (S): CB 64.532 64.532 63.054 1.478 RESID 266 (S): H 8.606 8.606 7.706 0.900 RESID 267 (S): N 117.213 117.213 116.488 0.725 RESID 267 (S): HA 4.789 4.789 4.395 0.394 RESID 267 (S): C 178.673 178.673 176.204 2.469 RESID 267 (S): CA 59.413 59.413 60.839 -1.426 RESID 267 (S): CB 64.262 64.262 63.935 0.327 RESID 267 (S): H 8.711 8.711 7.368 1.343 RESID 268 (C): N 119.141 119.141 115.710 3.431 RESID 268 (C): HA 4.379 4.379 4.715 -0.336 RESID 268 (C): CA 59.273 59.273 58.578 0.695 RESID 268 (C): CB 30.931 30.931 29.052 1.879 RESID 268 (C): H 8.218 8.218 8.053 0.165 RESID 269 (R): N 120.652 120.652 121.979 -1.327 RESID 269 (R): HA 4.103 4.103 4.069 0.034 RESID 269 (R): C 178.452 178.452 174.539 3.913 RESID 269 (R): CA 56.760 56.760 57.131 -0.371 RESID 269 (R): CB 27.905 27.905 27.502 0.403 RESID 269 (R): H 7.933 7.933 8.187 -0.254 RESID 270 (D): N 120.976 120.976 118.986 1.990 RESID 270 (D): HA 4.778 4.778 4.975 -0.197 RESID 270 (D): C 176.416 176.416 174.797 1.619 RESID 270 (D): CA 54.013 54.013 53.630 0.383 RESID 270 (D): CB 42.466 42.466 44.356 -1.890 RESID 270 (D): H 8.327 8.327 8.420 -0.093 RESID 271 (Q): N 123.917 123.917 118.416 5.501 RESID 271 (Q): HA 4.241 4.241 4.532 -0.291 RESID 271 (Q): C 176.734 176.734 176.614 0.120 RESID 271 (Q): CA 56.684 56.684 54.535 2.149 RESID 271 (Q): CB 29.126 29.126 31.547 -2.421 RESID 271 (Q): H 8.799 8.799 8.528 0.271 RESID 272 (G): N 108.773 108.773 108.179 0.594 RESID 272 (G): C 179.239 179.239 174.727 4.512 RESID 272 (G): CA 45.611 45.611 44.566 1.045 RESID 272 (G): H 8.668 8.668 8.066 0.602 RESID 273 (K): N 120.537 120.537 121.050 -0.513 RESID 273 (K): HA 4.752 4.752 4.061 0.691 RESID 273 (K): C 177.129 177.129 178.758 -1.629 RESID 273 (K): CA 55.910 55.910 58.850 -2.940 RESID 273 (K): CB 32.762 32.762 32.391 0.371 RESID 273 (K): H 7.737 7.737 8.558 -0.821 RESID 274 (N): HA 4.554 4.554 4.575 -0.021 RESID 274 (N): C 178.244 178.244 177.352 0.892 RESID 274 (N): CA 53.598 53.598 55.462 -1.864 RESID 274 (N): CB 38.361 38.361 37.651 0.710 RESID 275 (A): N 125.026 125.026 120.417 4.609 RESID 275 (A): HA 4.346 4.346 4.393 -0.047 RESID 275 (A): C 175.867 175.867 179.704 -3.837 RESID 275 (A): CA 52.631 52.631 54.338 -1.707 RESID 275 (A): CB 18.932 18.932 18.678 0.254 RESID 275 (A): H 8.436 8.436 8.289 0.147 RESID 276 (D): N 119.041 119.041 118.035 1.006 RESID 276 (D): HA 4.486 4.486 4.610 -0.124 RESID 276 (D): C 177.148 177.148 177.078 0.070 RESID 276 (D): CA 55.237 55.237 56.016 -0.779 RESID 276 (D): CB 40.461 40.461 41.273 -0.812 RESID 276 (D): H 8.329 8.329 7.856 0.473 RESID 277 (N): N 116.150 116.150 117.382 -1.232 RESID 277 (N): HA 4.708 4.708 4.804 -0.096 RESID 277 (N): C 179.306 179.306 174.370 4.936 RESID 277 (N): CA 52.664 52.664 52.113 0.551 RESID 277 (N): CB 38.477 38.477 39.095 -0.618 RESID 277 (N): H 8.300 8.300 7.666 0.634 RESID 278 (M): N 119.303 119.303 117.492 1.811 RESID 278 (M): HA 4.386 4.386 4.306 0.080 RESID 278 (M): C 179.724 179.724 175.957 3.767 RESID 278 (M): CA 55.470 55.470 55.961 -0.490 RESID 278 (M): CB 34.682 34.682 32.809 1.873 RESID 278 (M): H 7.618 7.618 7.257 0.361 RESID 279 (L): N 125.212 125.212 123.663 1.549 RESID 279 (L): HA 4.102 4.102 3.882 0.220 RESID 279 (L): C 178.970 178.970 176.249 2.721 RESID 279 (L): CA 53.491 53.491 54.917 -1.426 RESID 279 (L): CB 43.629 43.629 43.034 0.595 RESID 279 (L): H 8.360 8.360 8.213 0.147 RESID 280 (F): N 117.908 117.908 118.597 -0.689 RESID 280 (F): HA 5.669 5.669 4.852 0.817 RESID 280 (F): C 177.956 177.956 175.670 2.286 RESID 280 (F): CA 55.228 55.228 55.348 -0.120 RESID 280 (F): CB 40.577 40.577 39.992 0.585 RESID 280 (F): H 8.196 8.196 7.836 0.360 RESID 281 (C): N 125.155 125.155 125.030 0.125 RESID 281 (C): HA 4.776 4.776 4.826 -0.050 RESID 281 (C): C 174.789 174.789 175.931 -1.142 RESID 281 (C): CA 59.909 59.909 58.678 1.231 RESID 281 (C): CB 31.958 31.958 29.434 2.523 RESID 281 (C): H 9.346 9.346 8.684 0.662 RESID 282 (D): N 131.735 131.735 127.429 4.306 RESID 282 (D): HA 4.620 4.620 4.625 -0.005 RESID 282 (D): C 178.276 178.276 176.276 2.000 RESID 282 (D): CA 57.913 57.913 56.719 1.194 RESID 282 (D): CB 42.929 42.929 41.184 1.745 RESID 282 (D): H 9.475 9.475 9.083 0.392 RESID 283 (S): N 116.429 116.429 113.018 3.411 RESID 283 (S): HA 4.612 4.612 4.464 0.148 RESID 283 (S): C 178.316 178.316 175.030 3.286 RESID 283 (S): CA 59.403 59.403 60.380 -0.977 RESID 283 (S): CB 63.466 63.466 64.191 -0.725 RESID 283 (S): H 9.715 9.715 7.643 2.072 RESID 284 (C): N 118.698 118.698 115.128 3.570 RESID 284 (C): HA 4.647 4.647 4.912 -0.265 RESID 284 (C): C 179.797 179.797 174.438 5.359 RESID 284 (C): CA 58.682 58.682 57.200 1.482 RESID 284 (C): CB 33.336 33.336 29.462 3.873 RESID 284 (C): H 8.070 8.070 7.461 0.609 RESID 285 (D): N 120.561 120.561 120.584 -0.023 RESID 285 (D): HA 4.755 4.755 4.508 0.247 RESID 285 (D): C 178.127 178.127 174.992 3.135 RESID 285 (D): CA 57.283 57.283 55.472 1.811 RESID 285 (D): CB 45.137 45.137 40.093 5.045 RESID 285 (D): H 8.112 8.112 8.215 -0.103 RESID 286 (R): N 119.824 119.824 118.937 0.887 RESID 286 (R): HA 4.041 4.041 4.505 -0.464 RESID 286 (R): C 177.351 177.351 176.431 0.920 RESID 286 (R): CA 58.666 58.666 56.056 2.610 RESID 286 (R): CB 31.591 31.591 31.606 -0.015 RESID 286 (R): H 8.916 8.916 7.527 1.389 RESID 287 (G): N 106.136 106.136 110.469 -4.333 RESID 287 (G): C 181.046 181.046 173.077 7.969 RESID 287 (G): CA 44.108 44.108 44.846 -0.738 RESID 287 (G): H 9.056 9.056 8.325 0.731 RESID 288 (F): N 119.000 119.000 122.949 -3.949 RESID 288 (F): HA 5.474 5.474 4.737 0.737 RESID 288 (F): C 177.169 177.169 174.812 2.357 RESID 288 (F): CA 56.048 56.048 56.882 -0.834 RESID 288 (F): CB 44.719 44.719 42.971 1.748 RESID 288 (F): H 8.705 8.705 8.946 -0.241 RESID 289 (H): N 122.062 122.062 123.701 -1.639 RESID 289 (H): HA 4.661 4.661 4.466 0.195 RESID 289 (H): C 175.027 175.027 176.600 -1.573 RESID 289 (H): CA 58.441 58.441 57.611 0.830 RESID 289 (H): CB 30.009 30.009 30.618 -0.609 RESID 289 (H): H 8.755 8.755 8.549 0.206 RESID 290 (M): N 124.713 124.713 121.829 2.884 RESID 290 (M): HA 3.849 3.849 3.942 -0.093 RESID 290 (M): C 174.913 174.913 177.725 -2.812 RESID 290 (M): CA 61.039 61.039 60.090 0.949 RESID 290 (M): CB 32.635 32.635 32.940 -0.305 RESID 290 (M): H 8.946 8.946 9.025 -0.079 RESID 291 (E): N 115.775 115.775 117.072 -1.297 RESID 291 (E): HA 4.237 4.237 4.221 0.016 RESID 291 (E): C 176.818 176.818 177.847 -1.029 RESID 291 (E): CA 58.340 58.340 58.655 -0.315 RESID 291 (E): CB 28.537 28.537 29.089 -0.552 RESID 291 (E): H 9.868 9.868 8.466 1.402 RESID 292 (C): N 118.568 118.568 118.360 0.208 RESID 292 (C): HA 4.378 4.378 4.561 -0.183 RESID 292 (C): C 177.626 177.626 175.697 1.929 RESID 292 (C): CA 60.264 60.264 60.169 0.095 RESID 292 (C): CB 30.836 30.836 26.068 4.768 RESID 292 (C): H 7.795 7.795 8.274 -0.479 RESID 293 (C): N 119.120 119.120 119.892 -0.772 RESID 293 (C): HA 4.213 4.213 4.588 -0.375 RESID 293 (C): C 181.398 181.398 173.658 7.740 RESID 293 (C): CA 61.151 61.151 59.852 1.299 RESID 293 (C): CB 29.148 29.148 27.091 2.057 RESID 293 (C): H 6.903 6.903 7.954 -1.051 RESID 294 (D): N 119.087 119.087 125.033 -5.946 RESID 294 (D): HA 4.904 4.904 5.071 -0.167 RESID 294 (D): CA 50.151 50.151 51.264 -1.113 RESID 294 (D): CB 43.224 43.224 44.316 -1.092 RESID 294 (D): H 7.886 7.886 8.826 -0.940 RESID 295 (P): HA 5.148 5.148 4.633 0.515 RESID 295 (P): CA 62.306 62.306 61.799 0.507 RESID 295 (P): CB 32.939 32.939 31.173 1.766 RESID 296 (P): HA 4.203 4.203 4.418 -0.215 RESID 296 (P): C 176.442 176.442 176.813 -0.371 RESID 296 (P): CA 63.385 63.385 63.315 0.070 RESID 296 (P): CB 32.020 32.020 32.398 -0.378 RESID 297 (L): N 122.426 122.426 122.871 -0.445 RESID 297 (L): HA 4.633 4.633 4.428 0.205 RESID 297 (L): C 176.489 176.489 177.810 -1.321 RESID 297 (L): CA 53.747 53.747 55.617 -1.870 RESID 297 (L): CB 44.388 44.388 42.469 1.919 RESID 297 (L): H 7.748 7.748 8.409 -0.661 RESID 298 (T): HA 4.311 4.311 4.423 -0.112 RESID 298 (T): C 179.279 179.279 174.625 4.654 RESID 298 (T): CA 61.422 61.422 62.379 -0.957 RESID 298 (T): CB 69.485 69.485 69.385 0.100 RESID 299 (R): N 119.963 119.963 119.759 0.204 RESID 299 (R): HA 4.409 4.409 4.550 -0.141 RESID 299 (R): C 178.617 178.617 174.592 4.025 RESID 299 (R): CA 54.247 54.247 54.849 -0.602 RESID 299 (R): CB 32.795 32.795 31.321 1.474 RESID 299 (R): H 7.386 7.386 7.785 -0.399 RESID 300 (M): N 123.915 123.915 122.022 1.893 RESID 300 (M): HA 4.425 4.425 4.479 -0.054 RESID 300 (M): C 178.876 178.876 174.976 3.900 RESID 300 (M): CA 53.493 53.493 54.106 -0.613 RESID 300 (M): CB 31.377 31.377 32.704 -1.327 RESID 300 (M): H 8.747 8.747 8.481 0.266 RESID 301 (P): HA 4.413 4.413 4.552 -0.139 RESID 301 (P): C 177.053 177.053 176.140 0.913 RESID 301 (P): CA 62.852 62.852 62.758 0.094 RESID 301 (P): CB 32.085 32.085 32.338 -0.253 RESID 302 (K): N 121.496 121.496 124.971 -3.475 RESID 302 (K): HA 4.403 4.403 4.360 0.043 RESID 302 (K): C 176.428 176.428 177.685 -1.257 RESID 302 (K): CA 55.624 55.624 56.525 -0.901 RESID 302 (K): CB 32.934 32.934 31.551 1.383 RESID 302 (K): H 8.439 8.439 8.467 -0.028 RESID 303 (G): N 110.749 110.749 112.922 -2.173 RESID 303 (G): C 180.490 180.490 174.023 6.467 RESID 303 (G): CA 44.422 44.422 44.806 -0.384 RESID 303 (G): H 8.246 8.246 8.124 0.122 RESID 304 (M): N 120.938 120.938 122.103 -1.165 RESID 304 (M): HA 4.424 4.424 4.685 -0.261 RESID 304 (M): C 177.863 177.863 175.480 2.383 RESID 304 (M): CA 56.367 56.367 55.235 1.132 RESID 304 (M): CB 33.525 33.525 34.173 -0.648 RESID 304 (M): H 8.264 8.264 8.262 0.002 RESID 305 (W): N 128.836 128.836 127.051 1.785 RESID 305 (W): HA 4.562 4.562 4.943 -0.381 RESID 305 (W): C 180.941 180.941 173.922 7.019 RESID 305 (W): CA 59.611 59.611 56.489 3.122 RESID 305 (W): CB 30.463 30.463 31.575 -1.112 RESID 305 (W): H 9.555 9.555 9.412 0.143 RESID 306 (I): N 126.194 126.194 125.413 0.781 RESID 306 (I): HA 4.768 4.768 4.103 0.665 RESID 306 (I): C 178.370 178.370 174.782 3.588 RESID 306 (I): CA 57.668 57.668 57.664 0.004 RESID 306 (I): CB 39.435 39.435 40.547 -1.112 RESID 306 (I): H 6.871 6.871 7.454 -0.583 RESID 307 (C): N 132.227 132.227 121.987 10.240 RESID 307 (C): HA 3.361 3.361 3.788 -0.427 RESID 307 (C): C 178.670 178.670 175.826 2.844 RESID 307 (C): CA 57.976 57.976 56.196 1.780 RESID 307 (C): CB 34.859 34.859 30.553 4.306 RESID 307 (C): H 9.208 9.208 7.707 1.501 RESID 308 (Q): N 113.729 113.729 120.514 -6.785 RESID 308 (Q): HA 3.946 3.946 3.889 0.057 RESID 308 (Q): C 177.272 177.272 175.658 1.614 RESID 308 (Q): CA 56.675 56.675 58.073 -1.398 RESID 308 (Q): CB 27.957 27.957 27.732 0.225 RESID 308 (Q): H 7.881 7.881 8.374 -0.493 RESID 309 (I): N 124.882 124.882 115.813 9.069 RESID 309 (I): HA 3.832 3.832 4.010 -0.178 RESID 309 (I): C 175.190 175.190 176.545 -1.355 RESID 309 (I): CA 64.170 64.170 62.227 1.944 RESID 309 (I): CB 37.521 37.521 37.945 -0.424 RESID 309 (I): H 8.785 8.785 7.261 1.524 RESID 310 (C): N 124.112 124.112 117.610 6.502 RESID 310 (C): HA 3.759 3.759 4.289 -0.530 RESID 310 (C): CA 63.763 63.763 59.609 4.154 RESID 310 (C): CB 29.277 29.277 28.164 1.113 RESID 310 (C): H 8.145 8.145 7.439 0.706 RESID 311 (R): N 119.148 119.148 118.831 0.317 RESID 311 (R): HA 4.368 4.368 4.594 -0.226 RESID 311 (R): CA 53.726 53.726 53.983 -0.257 RESID 311 (R): CB 30.758 30.758 31.658 -0.900 RESID 311 (R): H 7.926 7.926 7.842 0.084 RESID 312 (P): HA 4.479 4.479 4.393 0.086 RESID 312 (P): C 177.008 177.008 177.199 -0.191 RESID 312 (P): CA 63.475 63.475 62.658 0.817 RESID 312 (P): CB 31.987 31.987 32.194 -0.207 N HA C CA CB H RESID 208 (I): -0.495 -0.039 4.687 0.003 1.290 -0.179 RESID 209 (C): 4.574 -1.285 0.266 -0.126 2.553 0.438 RESID 210 (S): 2.242 -0.257 5.150 0.449 0.121 0.275 RESID 211 (F): 1.558 -0.233 0.223 0.983 0.367 1.071 RESID 212 (C): 2.698 0.001 2.299 0.876 3.014 0.363 RESID 213 (L): -0.621 0.157 1.385 1.492 -2.213 0.101 RESID 214 (G): 4.510 ----- 5.608 -0.709 ----- 1.510 RESID 215 (T): -6.760 0.271 -1.090 -0.480 1.979 -0.165 RESID 216 (K): 1.780 0.455 -1.534 -2.130 -0.409 0.662 RESID 217 (E): 0.505 -0.068 0.675 0.350 0.292 0.275 RESID 218 (Q): -0.446 -0.546 7.100 -0.018 0.972 -0.551 RESID 219 (N): 3.729 -0.319 -1.296 0.015 -3.805 0.427 RESID 220 (R): -0.337 0.037 -0.205 0.266 -0.532 -0.767 RESID 221 (E): 0.602 -0.081 2.995 -0.271 0.993 -0.521 RESID 222 (K): -3.949 -0.413 3.973 -0.835 -2.222 0.092 RESID 223 (K): 1.051 0.136 6.053 0.087 0.150 0.055 RESID 224 (P): ----- -0.649 ----- 0.360 -0.087 ----- RESID 225 (E): 0.204 -0.380 5.913 0.403 -0.367 -0.633 RESID 226 (E): -0.057 -0.250 3.011 -0.128 -0.437 -0.221 RESID 227 (L): -1.929 -0.103 -0.807 0.682 0.265 0.106 RESID 228 (I): -0.310 0.218 2.391 -0.835 1.263 0.286 RESID 229 (S): -5.102 0.649 6.808 -1.044 1.460 -0.095 RESID 230 (C): 2.901 -0.314 -0.515 0.665 2.173 0.775 RESID 231 (A): 4.111 -0.107 -1.038 0.452 0.718 0.221 RESID 232 (D): 2.556 0.031 0.008 1.031 1.095 1.105 RESID 233 (C): 1.681 -0.013 0.938 0.494 2.946 0.786 RESID 234 (G): 4.538 ----- 7.062 0.383 ----- -0.654 RESID 235 (N): 2.588 0.063 2.215 1.370 1.090 0.707 RESID 236 (S): -0.905 0.961 6.139 0.171 1.225 0.510 RESID 237 (G): -1.050 ----- 7.668 -0.080 ----- 1.226 RESID 238 (H): 0.020 0.439 4.176 -0.158 1.335 0.902 RESID 239 (P): ----- -0.395 ----- 0.241 -0.528 ----- RESID 240 (S): -1.436 -0.164 -2.680 -1.238 ----- 0.955 RESID 241 (C): 5.030 -0.270 1.717 1.686 2.934 -1.153 RESID 242 (L): 3.133 -0.583 3.237 1.333 -0.166 -0.332 RESID 243 (K): -2.115 -0.198 1.236 -0.534 -1.082 -0.020 RESID 244 (F): -0.911 0.372 0.464 -2.240 -1.273 -0.326 RESID 245 (S): 0.551 0.011 5.505 0.116 -0.623 0.060 RESID 246 (P): ----- 0.078 -2.470 0.015 -0.036 ----- RESID 247 (E): -0.274 -0.146 -3.812 0.994 -0.406 0.356 RESID 248 (L): 3.118 -0.351 -3.195 0.486 0.136 0.417 RESID 249 (T): -1.215 0.294 1.739 0.343 -0.379 -0.487 RESID 250 (V): -3.301 -0.251 -2.659 0.702 0.924 -0.426 RESID 251 (R): -0.342 -0.130 -4.116 0.540 -0.626 -0.179 RESID 252 (V): -2.010 -0.195 -2.993 0.249 -0.951 0.647 RESID 253 (K): -2.593 -0.010 -0.897 -0.262 0.159 -1.043 RESID 254 (A): 0.601 0.010 0.030 -0.558 -0.238 -0.751 RESID 255 (L): 0.346 -0.017 2.402 0.064 -0.327 0.094 RESID 256 (R): ----- 0.226 3.396 -1.167 -1.600 ----- RESID 257 (W): 3.270 -0.324 4.334 2.277 -1.825 0.277 RESID 258 (Q): -0.286 0.912 6.177 -1.492 1.443 0.146 RESID 259 (C): 2.121 0.084 1.476 -0.306 2.632 0.907 RESID 260 (I): -2.121 0.009 1.419 -0.765 -0.025 -0.042 RESID 261 (E): 3.344 -0.140 -1.899 1.104 0.197 0.040 RESID 262 (C): 3.644 -0.508 3.580 1.978 2.560 0.104 RESID 263 (K): -4.343 -0.506 1.885 -0.738 -0.939 -0.700 RESID 264 (T): 4.905 -0.206 7.718 -0.554 -0.344 0.235 RESID 265 (C): 5.941 -0.847 -0.837 0.023 2.842 0.115 RESID 266 (S): 4.542 -0.297 4.987 2.760 1.478 0.900 RESID 267 (S): 0.725 0.394 2.469 -1.426 0.327 1.343 RESID 268 (C): 3.431 -0.336 ----- 0.695 1.879 0.165 RESID 269 (R): -1.327 0.034 3.913 -0.371 0.403 -0.254 RESID 270 (D): 1.990 -0.197 1.619 0.383 -1.890 -0.093 RESID 271 (Q): 5.501 -0.291 0.120 2.149 -2.421 0.271 RESID 272 (G): 0.594 ----- 4.512 1.045 ----- 0.602 RESID 273 (K): -0.513 0.691 -1.629 -2.940 0.371 -0.821 RESID 274 (N): ----- -0.021 0.892 -1.864 0.710 ----- RESID 275 (A): 4.609 -0.047 -3.837 -1.707 0.254 0.147 RESID 276 (D): 1.006 -0.124 0.070 -0.779 -0.812 0.473 RESID 277 (N): -1.232 -0.096 4.936 0.551 -0.618 0.634 RESID 278 (M): 1.811 0.080 3.767 -0.490 1.873 0.361 RESID 279 (L): 1.549 0.220 2.721 -1.426 0.595 0.147 RESID 280 (F): -0.689 0.817 2.286 -0.120 0.585 0.360 RESID 281 (C): 0.125 -0.050 -1.142 1.231 2.523 0.662 RESID 282 (D): 4.306 -0.005 2.000 1.194 1.745 0.392 RESID 283 (S): 3.411 0.148 3.286 -0.977 -0.725 2.072 RESID 284 (C): 3.570 -0.265 5.359 1.482 3.873 0.609 RESID 285 (D): -0.023 0.247 3.135 1.811 5.045 -0.103 RESID 286 (R): 0.887 -0.464 0.920 2.610 -0.015 1.389 RESID 287 (G): -4.333 ----- 7.969 -0.738 ----- 0.731 RESID 288 (F): -3.949 0.737 2.357 -0.834 1.748 -0.241 RESID 289 (H): -1.639 0.195 -1.573 0.830 -0.609 0.206 RESID 290 (M): 2.884 -0.093 -2.812 0.949 -0.305 -0.079 RESID 291 (E): -1.297 0.016 -1.029 -0.315 -0.552 1.402 RESID 292 (C): 0.208 -0.183 1.929 0.095 4.768 -0.479 RESID 293 (C): -0.772 -0.375 7.740 1.299 2.057 -1.051 RESID 294 (D): -5.946 -0.167 ----- -1.113 -1.092 -0.940 RESID 295 (P): ----- 0.515 ----- 0.507 1.766 ----- RESID 296 (P): ----- -0.215 -0.371 0.070 -0.378 ----- RESID 297 (L): -0.445 0.205 -1.321 -1.870 1.919 -0.661 RESID 298 (T): ----- -0.112 4.654 -0.957 0.100 ----- RESID 299 (R): 0.204 -0.141 4.025 -0.602 1.474 -0.399 RESID 300 (M): 1.893 -0.054 3.900 -0.613 -1.327 0.266 RESID 301 (P): ----- -0.139 0.913 0.094 -0.253 ----- RESID 302 (K): -3.475 0.043 -1.257 -0.901 1.383 -0.028 RESID 303 (G): -2.173 ----- 6.467 -0.384 ----- 0.122 RESID 304 (M): -1.165 -0.261 2.383 1.132 -0.648 0.002 RESID 305 (W): 1.785 -0.381 7.019 3.122 -1.112 0.143 RESID 306 (I): 0.781 0.665 3.588 0.004 -1.112 -0.583 RESID 307 (C): 10.240 -0.427 2.844 1.780 4.306 1.501 RESID 308 (Q): -6.785 0.057 1.614 -1.398 0.225 -0.493 RESID 309 (I): 9.069 -0.178 -1.355 1.944 -0.424 1.524 RESID 310 (C): 6.502 -0.530 ----- 4.154 1.113 0.706 RESID 311 (R): 0.317 -0.226 ----- -0.257 -0.900 0.084 RESID 312 (P): ----- 0.086 -0.191 0.817 -0.207 ----- DATA CS_STAT_INFO N RMS: 3.174 ppm Count: 95 Average Difference: -0.749 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 112 Average Difference: 0.045 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 3.588 ppm Count: 99 Average Difference: -1.931 +/- 3.039 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 106 Average Difference: -0.166 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.615 ppm Count: 99 Average Difference: -0.461 +/- 1.556 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 95 Average Difference: -0.189 +/- 0.643 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.410 -0.000 RESID 207 (P): C 178.375 178.375 176.221 2.154 RESID 207 (P): CA 63.767 63.767 63.170 0.597 RESID 207 (P): CB 30.886 30.886 29.640 1.246 RESID 208 (I): N 117.219 117.219 115.452 1.767 RESID 208 (I): HA 4.536 4.536 4.677 -0.141 RESID 208 (I): C 179.146 179.146 173.927 5.219 RESID 208 (I): CA 58.339 58.339 58.514 -0.175 RESID 208 (I): CB 42.331 42.331 41.641 0.690 RESID 208 (I): H 7.432 7.432 7.865 -0.433 RESID 209 (C): N 125.214 125.214 119.630 5.584 RESID 209 (C): HA 3.977 3.977 4.897 -0.920 RESID 209 (C): C 176.563 176.563 175.890 0.673 RESID 209 (C): CA 57.732 57.732 58.134 -0.402 RESID 209 (C): CB 30.994 30.994 28.785 2.209 RESID 209 (C): H 8.649 8.649 8.464 0.185 RESID 210 (S): N 125.162 125.162 121.098 4.064 RESID 210 (S): HA 4.033 4.033 4.236 -0.203 RESID 210 (S): C 179.627 179.627 175.128 4.499 RESID 210 (S): CA 61.188 61.188 60.133 1.055 RESID 210 (S): CB 63.246 63.246 62.901 0.345 RESID 210 (S): H 9.038 9.038 8.694 0.344 RESID 211 (F): N 120.857 120.857 119.308 1.549 RESID 211 (F): HA 4.402 4.402 4.660 -0.258 RESID 211 (F): C 176.944 176.944 176.526 0.418 RESID 211 (F): CA 60.438 60.438 59.133 1.305 RESID 211 (F): CB 40.057 40.057 39.817 0.240 RESID 211 (F): H 8.909 8.909 7.898 1.011 RESID 212 (C): N 116.889 116.889 114.773 2.116 RESID 212 (C): HA 4.950 4.950 4.930 0.020 RESID 212 (C): C 177.348 177.348 175.365 1.983 RESID 212 (C): CA 58.542 58.542 57.620 0.922 RESID 212 (C): CB 32.484 32.484 29.289 3.195 RESID 212 (C): H 8.193 8.193 7.912 0.281 RESID 213 (L): N 119.860 119.860 120.774 -0.914 RESID 213 (L): HA 4.291 4.291 4.179 0.112 RESID 213 (L): C 177.769 177.769 176.331 1.438 RESID 213 (L): CA 57.071 57.071 55.494 1.577 RESID 213 (L): CB 38.065 38.065 40.504 -2.439 RESID 213 (L): H 8.078 8.078 7.913 0.165 RESID 214 (G): N 110.164 110.164 105.444 4.720 RESID 214 (G): C 179.682 179.682 174.079 5.603 RESID 214 (G): CA 43.393 43.393 43.872 -0.479 RESID 214 (G): H 9.083 9.083 7.502 1.581 RESID 215 (T): N 107.402 107.402 112.258 -4.856 RESID 215 (T): HA 4.911 4.911 4.566 0.345 RESID 215 (T): C 175.798 175.798 176.774 -0.976 RESID 215 (T): CA 60.287 60.287 60.102 0.185 RESID 215 (T): CB 72.952 72.952 71.028 1.924 RESID 215 (T): H 7.886 7.886 7.903 -0.017 RESID 216 (K): N 120.544 120.544 119.658 0.886 RESID 216 (K): HA 4.940 4.940 4.284 0.656 RESID 216 (K): C 176.739 176.739 178.136 -1.397 RESID 216 (K): CA 57.260 57.260 59.718 -2.458 RESID 216 (K): CB 31.418 31.418 31.541 -0.123 RESID 216 (K): H 9.323 9.323 8.825 0.498 RESID 217 (E): N 117.960 117.960 117.740 0.220 RESID 217 (E): HA 4.178 4.178 4.178 -0.000 RESID 217 (E): C 177.263 177.263 177.128 0.135 RESID 217 (E): CA 57.289 57.289 57.804 -0.515 RESID 217 (E): CB 30.212 30.212 29.942 0.270 RESID 217 (E): H 8.030 8.030 7.818 0.212 RESID 218 (Q): N 117.536 117.536 117.235 0.301 RESID 218 (Q): HA 3.930 3.930 4.486 -0.556 RESID 218 (Q): C 180.738 180.738 173.649 7.089 RESID 218 (Q): CA 55.303 55.303 55.249 0.054 RESID 218 (Q): CB 32.489 32.489 32.107 0.382 RESID 218 (Q): H 7.298 7.298 8.014 -0.716 RESID 219 (N): N 124.282 124.282 118.113 6.169 RESID 219 (N): HA 4.116 4.116 4.386 -0.270 RESID 219 (N): C 175.692 175.692 176.842 -1.150 RESID 219 (N): CA 51.233 51.233 50.550 0.683 RESID 219 (N): CB 36.346 36.346 40.030 -3.684 RESID 219 (N): H 8.693 8.693 8.412 0.281 RESID 220 (R): N 119.114 119.114 120.702 -1.588 RESID 220 (R): HA 3.984 3.984 3.994 -0.010 RESID 220 (R): C 175.619 175.619 176.021 -0.402 RESID 220 (R): CA 59.703 59.703 59.390 0.313 RESID 220 (R): CB 29.998 29.998 30.355 -0.357 RESID 220 (R): H 8.074 8.074 8.818 -0.744 RESID 221 (E): N 116.768 116.768 116.693 0.075 RESID 221 (E): HA 4.330 4.330 4.393 -0.063 RESID 221 (E): C 178.806 178.806 175.375 3.431 RESID 221 (E): CA 55.302 55.302 55.466 -0.164 RESID 221 (E): CB 29.462 29.462 28.661 0.801 RESID 221 (E): H 7.479 7.479 7.769 -0.290 RESID 222 (K): N 113.528 113.528 116.938 -3.410 RESID 222 (K): HA 3.504 3.504 3.826 -0.322 RESID 222 (K): C 178.780 178.780 175.128 3.652 RESID 222 (K): CA 56.933 56.933 57.481 -0.548 RESID 222 (K): CB 28.448 28.448 30.567 -2.119 RESID 222 (K): H 8.141 8.141 8.048 0.093 RESID 223 (K): N 118.859 118.859 120.214 -1.355 RESID 223 (K): HA 4.772 4.772 4.496 0.276 RESID 223 (K): C 180.241 180.241 174.315 5.926 RESID 223 (K): CA 53.025 53.025 53.347 -0.322 RESID 223 (K): CB 33.783 33.783 32.784 0.999 RESID 223 (K): H 7.704 7.704 7.941 -0.237 RESID 224 (P): HA 4.170 4.170 4.439 -0.269 RESID 224 (P): CA 63.143 63.143 63.510 -0.367 RESID 224 (P): CB 31.879 31.879 31.955 -0.076 RESID 225 (E): N 124.417 124.417 123.831 0.586 RESID 225 (E): HA 4.099 4.099 4.456 -0.357 RESID 225 (E): C 180.423 180.423 174.577 5.846 RESID 225 (E): CA 56.664 56.664 55.361 1.303 RESID 225 (E): CB 31.525 31.525 33.038 -1.513 RESID 225 (E): H 8.153 8.153 8.946 -0.793 RESID 226 (E): N 124.253 124.253 123.518 0.735 RESID 226 (E): HA 4.095 4.095 4.188 -0.093 RESID 226 (E): C 178.924 178.924 175.704 3.220 RESID 226 (E): CA 56.785 56.785 57.444 -0.659 RESID 226 (E): CB 30.105 30.105 30.191 -0.086 RESID 226 (E): H 8.331 8.331 8.519 -0.188 RESID 227 (L): N 116.619 116.619 125.211 -8.592 RESID 227 (L): HA 4.407 4.407 4.051 0.356 RESID 227 (L): C 175.875 175.875 176.913 -1.038 RESID 227 (L): CA 53.774 53.774 54.407 -0.633 RESID 227 (L): CB 43.487 43.487 42.649 0.838 RESID 227 (L): H 8.134 8.134 8.358 -0.224 RESID 228 (I): N 121.137 121.137 125.953 -4.816 RESID 228 (I): HA 4.328 4.328 4.043 0.285 RESID 228 (I): C 178.208 178.208 175.526 2.682 RESID 228 (I): CA 59.563 59.563 60.771 -1.208 RESID 228 (I): CB 38.786 38.786 36.684 2.102 RESID 228 (I): H 8.532 8.532 8.577 -0.045 RESID 229 (S): N 118.669 118.669 123.820 -5.151 RESID 229 (S): HA 5.441 5.441 4.697 0.744 RESID 229 (S): C 180.829 180.829 173.980 6.849 RESID 229 (S): CA 57.125 57.125 57.657 -0.533 RESID 229 (S): CB 65.532 65.532 63.630 1.902 RESID 229 (S): H 8.551 8.551 8.409 0.142 RESID 230 (C): N 127.734 127.734 124.337 3.397 RESID 230 (C): HA 4.395 4.395 4.636 -0.241 RESID 230 (C): C 175.619 175.619 175.993 -0.374 RESID 230 (C): CA 59.416 59.416 58.591 0.825 RESID 230 (C): CB 30.642 30.642 28.206 2.436 RESID 230 (C): H 9.173 9.173 8.384 0.789 RESID 231 (A): N 134.201 134.201 130.278 3.923 RESID 231 (A): HA 4.107 4.107 4.359 -0.252 RESID 231 (A): C 176.556 176.556 177.395 -0.839 RESID 231 (A): CA 54.665 54.665 53.404 1.261 RESID 231 (A): CB 19.545 19.545 18.504 1.041 RESID 231 (A): H 9.264 9.264 9.125 0.139 RESID 232 (D): N 118.648 118.648 117.717 0.931 RESID 232 (D): HA 4.833 4.833 4.746 0.087 RESID 232 (D): C 176.623 176.623 176.909 -0.286 RESID 232 (D): CA 56.777 56.777 56.043 0.734 RESID 232 (D): CB 43.468 43.468 43.286 0.181 RESID 232 (D): H 8.878 8.878 7.797 1.081 RESID 233 (C): N 119.116 119.116 115.273 3.843 RESID 233 (C): HA 4.907 4.907 4.978 -0.071 RESID 233 (C): C 176.778 176.778 176.232 0.546 RESID 233 (C): CA 59.007 59.007 58.872 0.135 RESID 233 (C): CB 32.707 32.707 30.846 1.861 RESID 233 (C): H 8.462 8.462 7.886 0.576 RESID 234 (G): N 111.890 111.890 110.404 1.486 RESID 234 (G): C 180.408 180.408 173.334 7.074 RESID 234 (G): CA 46.126 46.126 44.930 1.196 RESID 234 (G): H 7.611 7.611 7.974 -0.363 RESID 235 (N): N 122.613 122.613 122.942 -0.329 RESID 235 (N): HA 4.658 4.658 4.503 0.155 RESID 235 (N): C 177.177 177.177 175.179 1.998 RESID 235 (N): CA 54.845 54.845 54.213 0.632 RESID 235 (N): CB 39.021 39.021 38.115 0.905 RESID 235 (N): H 9.045 9.045 7.700 1.345 RESID 236 (S): N 118.377 118.377 119.750 -1.373 RESID 236 (S): HA 6.012 6.012 5.390 0.622 RESID 236 (S): C 180.053 180.053 174.224 5.829 RESID 236 (S): CA 57.368 57.368 57.224 0.144 RESID 236 (S): CB 66.815 66.815 65.997 0.818 RESID 236 (S): H 8.878 8.878 8.556 0.322 RESID 237 (G): N 106.459 106.459 106.104 0.355 RESID 237 (G): C 180.702 180.702 172.392 8.310 RESID 237 (G): CA 44.835 44.835 45.338 -0.503 RESID 237 (G): H 8.899 8.899 7.704 1.195 RESID 238 (H): N 124.158 124.158 122.357 1.801 RESID 238 (H): HA 4.979 4.979 4.712 0.267 RESID 238 (H): C 178.842 178.842 174.520 4.322 RESID 238 (H): CA 56.387 56.387 55.639 0.748 RESID 238 (H): CB 30.567 30.567 29.416 1.151 RESID 238 (H): H 8.758 8.758 7.853 0.905 RESID 239 (P): HA 3.645 3.645 3.640 0.005 RESID 239 (P): CA 66.598 66.598 65.952 0.646 RESID 239 (P): CB 31.311 31.311 31.730 -0.419 RESID 240 (S): N 112.141 112.141 113.593 -1.452 RESID 240 (S): HA 4.080 4.080 4.200 -0.120 RESID 240 (S): C 174.410 174.410 176.815 -2.405 RESID 240 (S): CA 61.053 61.053 62.232 -1.179 RESID 240 (S): H 9.455 9.455 8.362 1.093 RESID 241 (C): N 125.662 125.662 120.052 5.610 RESID 241 (C): HA 3.916 3.916 4.166 -0.250 RESID 241 (C): C 177.170 177.170 175.896 1.274 RESID 241 (C): CA 63.436 63.436 61.630 1.806 RESID 241 (C): CB 29.452 29.452 26.402 3.050 RESID 241 (C): H 7.098 7.098 8.187 -1.089 RESID 242 (L): N 119.600 119.600 116.749 2.851 RESID 242 (L): HA 3.254 3.254 3.894 -0.640 RESID 242 (L): C 178.690 178.690 175.905 2.785 RESID 242 (L): CA 55.586 55.586 54.727 0.859 RESID 242 (L): CB 41.140 41.140 41.911 -0.771 RESID 242 (L): H 7.540 7.540 7.770 -0.230 RESID 243 (K): N 111.997 111.997 115.387 -3.390 RESID 243 (K): HA 3.681 3.681 3.950 -0.269 RESID 243 (K): C 177.204 177.204 175.805 1.399 RESID 243 (K): CA 56.885 56.885 57.147 -0.262 RESID 243 (K): CB 28.150 28.150 29.251 -1.101 RESID 243 (K): H 7.341 7.341 7.413 -0.072 RESID 244 (F): N 118.379 118.379 118.821 -0.442 RESID 244 (F): HA 4.912 4.912 4.563 0.349 RESID 244 (F): C 176.599 176.599 175.745 0.854 RESID 244 (F): CA 53.419 53.419 56.649 -3.230 RESID 244 (F): CB 38.367 38.367 40.159 -1.792 RESID 244 (F): H 7.799 7.799 8.515 -0.716 RESID 245 (S): N 120.314 120.314 115.422 4.892 RESID 245 (S): HA 4.694 4.694 4.937 -0.243 RESID 245 (S): C 179.449 179.449 173.757 5.692 RESID 245 (S): CA 56.382 56.382 55.101 1.281 RESID 245 (S): CB 62.474 62.474 64.599 -2.125 RESID 245 (S): H 8.507 8.507 8.578 -0.071 RESID 246 (P): HA 4.237 4.237 4.202 0.035 RESID 246 (P): C 175.720 175.720 177.750 -2.030 RESID 246 (P): CA 66.068 66.068 65.038 1.030 RESID 246 (P): CB 31.676 31.676 31.773 -0.097 RESID 247 (E): N 116.661 116.661 117.884 -1.223 RESID 247 (E): HA 3.947 3.947 4.101 -0.154 RESID 247 (E): C 174.525 174.525 178.754 -4.229 RESID 247 (E): CA 60.126 60.126 59.246 0.880 RESID 247 (E): CB 28.702 28.702 28.460 0.242 RESID 247 (E): H 8.670 8.670 8.736 -0.066 RESID 248 (L): N 123.718 123.718 121.028 2.690 RESID 248 (L): HA 4.034 4.034 4.137 -0.103 RESID 248 (L): C 175.452 175.452 179.561 -4.109 RESID 248 (L): CA 57.924 57.924 57.865 0.059 RESID 248 (L): CB 41.611 41.611 41.328 0.283 RESID 248 (L): H 7.775 7.775 7.932 -0.157 RESID 249 (T): N 115.509 115.509 114.981 0.528 RESID 249 (T): HA 4.284 4.284 4.107 0.177 RESID 249 (T): C 178.469 178.469 176.507 1.962 RESID 249 (T): CA 68.032 68.032 66.850 1.182 RESID 249 (T): CB 67.965 67.965 68.694 -0.729 RESID 249 (T): H 8.117 8.117 8.506 -0.389 RESID 250 (V): N 117.059 117.059 118.334 -1.275 RESID 250 (V): HA 3.495 3.495 4.062 -0.567 RESID 250 (V): C 175.032 175.032 176.968 -1.936 RESID 250 (V): CA 66.232 66.232 64.969 1.262 RESID 250 (V): CB 31.938 31.938 31.706 0.232 RESID 250 (V): H 7.192 7.192 7.379 -0.187 RESID 251 (R): N 119.052 119.052 119.881 -0.829 RESID 251 (R): HA 4.032 4.032 4.278 -0.246 RESID 251 (R): C 173.623 173.623 178.325 -4.702 RESID 251 (R): CA 59.080 59.080 58.510 0.570 RESID 251 (R): CB 29.660 29.660 30.556 -0.896 RESID 251 (R): H 7.274 7.274 8.114 -0.840 RESID 252 (V): N 115.485 115.485 118.288 -2.803 RESID 252 (V): HA 3.788 3.788 4.032 -0.244 RESID 252 (V): C 175.012 175.012 177.625 -2.613 RESID 252 (V): CA 65.351 65.351 65.226 0.125 RESID 252 (V): CB 31.125 31.125 31.754 -0.629 RESID 252 (V): H 8.594 8.594 8.608 -0.014 RESID 253 (K): N 118.099 118.099 120.319 -2.220 RESID 253 (K): HA 4.053 4.053 4.049 0.004 RESID 253 (K): C 176.505 176.505 177.092 -0.587 RESID 253 (K): CA 58.822 58.822 58.733 0.089 RESID 253 (K): CB 32.331 32.331 32.076 0.255 RESID 253 (K): H 7.561 7.561 7.828 -0.267 RESID 254 (A): N 119.885 119.885 119.790 0.095 RESID 254 (A): HA 4.564 4.564 4.487 0.077 RESID 254 (A): C 177.019 177.019 176.765 0.254 RESID 254 (A): CA 51.498 51.498 52.016 -0.518 RESID 254 (A): CB 19.538 19.538 19.465 0.073 RESID 254 (A): H 7.312 7.312 7.855 -0.543 RESID 255 (L): N 119.729 119.729 118.506 1.223 RESID 255 (L): HA 4.700 4.700 4.759 -0.059 RESID 255 (L): C 177.988 177.988 176.263 1.725 RESID 255 (L): CA 53.270 53.270 52.884 0.386 RESID 255 (L): CB 44.412 44.412 45.400 -0.988 RESID 255 (L): H 7.573 7.573 7.621 -0.048 RESID 256 (R): HA 4.452 4.452 4.247 0.205 RESID 256 (R): C 178.852 178.852 175.440 3.412 RESID 256 (R): CA 55.286 55.286 56.490 -1.204 RESID 256 (R): CB 28.297 28.297 29.635 -1.338 RESID 257 (W): N 131.839 131.839 127.164 4.675 RESID 257 (W): HA 4.428 4.428 4.719 -0.291 RESID 257 (W): C 179.085 179.085 174.657 4.428 RESID 257 (W): CA 59.359 59.359 57.357 2.002 RESID 257 (W): CB 29.381 29.381 31.088 -1.707 RESID 257 (W): H 8.516 8.516 8.155 0.361 RESID 258 (Q): N 124.273 124.273 124.687 -0.414 RESID 258 (Q): HA 5.153 5.153 4.226 0.927 RESID 258 (Q): C 180.123 180.123 173.874 6.249 RESID 258 (Q): CA 52.232 52.232 53.528 -1.296 RESID 258 (Q): CB 33.268 33.268 31.518 1.750 RESID 258 (Q): H 7.617 7.617 7.610 0.007 RESID 259 (C): N 121.865 121.865 118.656 3.209 RESID 259 (C): HA 3.856 3.856 3.784 0.072 RESID 259 (C): C 177.759 177.759 176.499 1.260 RESID 259 (C): CA 57.285 57.285 57.306 -0.021 RESID 259 (C): CB 30.907 30.907 28.410 2.497 RESID 259 (C): H 8.867 8.867 8.118 0.749 RESID 260 (I): N 116.777 116.777 119.844 -3.067 RESID 260 (I): HA 3.658 3.658 3.674 -0.016 RESID 260 (I): C 177.086 177.086 175.781 1.305 RESID 260 (I): CA 63.631 63.631 64.538 -0.907 RESID 260 (I): CB 38.314 38.314 38.410 -0.096 RESID 260 (I): H 8.394 8.394 8.514 -0.120 RESID 261 (E): N 120.777 120.777 117.872 2.905 RESID 261 (E): HA 4.091 4.091 4.210 -0.119 RESID 261 (E): C 175.124 175.124 176.939 -1.815 RESID 261 (E): CA 58.624 58.624 57.852 0.772 RESID 261 (E): CB 29.914 29.914 29.724 0.190 RESID 261 (E): H 8.004 8.004 7.842 0.162 RESID 262 (C): N 121.331 121.331 117.361 3.970 RESID 262 (C): HA 3.894 3.894 4.611 -0.717 RESID 262 (C): C 178.151 178.151 174.763 3.388 RESID 262 (C): CA 61.122 61.122 58.571 2.551 RESID 262 (C): CB 31.166 31.166 28.256 2.910 RESID 262 (C): H 7.709 7.709 7.248 0.461 RESID 263 (K): N 118.419 118.419 122.383 -3.964 RESID 263 (K): HA 3.388 3.388 4.056 -0.668 RESID 263 (K): C 177.499 177.499 176.955 0.544 RESID 263 (K): CA 57.211 57.211 57.936 -0.725 RESID 263 (K): CB 31.819 31.819 32.778 -0.959 RESID 263 (K): H 7.389 7.389 8.240 -0.851 RESID 264 (T): N 117.564 117.564 116.915 0.649 RESID 264 (T): HA 4.389 4.389 4.534 -0.145 RESID 264 (T): C 180.560 180.560 173.249 7.311 RESID 264 (T): CA 58.624 58.624 59.645 -1.021 RESID 264 (T): CB 71.649 71.649 71.876 -0.227 RESID 264 (T): H 7.894 7.894 8.261 -0.367 RESID 265 (C): N 125.216 125.216 120.917 4.299 RESID 265 (C): HA 3.909 3.909 4.591 -0.682 RESID 265 (C): C 175.325 175.325 175.889 -0.564 RESID 265 (C): CA 58.449 58.449 59.031 -0.582 RESID 265 (C): CB 30.989 30.989 28.020 2.970 RESID 265 (C): H 8.658 8.658 8.621 0.037 RESID 266 (S): N 125.110 125.110 120.575 4.535 RESID 266 (S): HA 4.088 4.088 4.363 -0.275 RESID 266 (S): C 179.926 179.926 175.041 4.885 RESID 266 (S): CA 62.317 62.317 59.825 2.492 RESID 266 (S): CB 64.532 64.532 62.888 1.644 RESID 266 (S): H 8.606 8.606 7.594 1.012 RESID 267 (S): N 117.213 117.213 116.943 0.270 RESID 267 (S): HA 4.789 4.789 4.467 0.322 RESID 267 (S): C 178.673 178.673 176.125 2.548 RESID 267 (S): CA 59.413 59.413 60.838 -1.425 RESID 267 (S): CB 64.262 64.262 64.014 0.248 RESID 267 (S): H 8.711 8.711 7.523 1.188 RESID 268 (C): N 119.141 119.141 115.883 3.258 RESID 268 (C): HA 4.379 4.379 4.687 -0.308 RESID 268 (C): CA 59.273 59.273 58.196 1.077 RESID 268 (C): CB 30.931 30.931 29.157 1.774 RESID 268 (C): H 8.218 8.218 7.948 0.270 RESID 269 (R): N 120.652 120.652 121.448 -0.796 RESID 269 (R): HA 4.103 4.103 4.146 -0.043 RESID 269 (R): C 178.452 178.452 175.001 3.451 RESID 269 (R): CA 56.760 56.760 57.371 -0.611 RESID 269 (R): CB 27.905 27.905 27.521 0.384 RESID 269 (R): H 7.933 7.933 8.134 -0.201 RESID 270 (D): N 120.976 120.976 118.635 2.341 RESID 270 (D): HA 4.778 4.778 4.746 0.032 RESID 270 (D): C 176.416 176.416 175.486 0.930 RESID 270 (D): CA 54.013 54.013 54.123 -0.110 RESID 270 (D): CB 42.466 42.466 42.478 -0.012 RESID 270 (D): H 8.327 8.327 8.545 -0.218 RESID 271 (Q): N 123.917 123.917 116.630 7.287 RESID 271 (Q): HA 4.241 4.241 4.186 0.055 RESID 271 (Q): C 176.734 176.734 175.525 1.209 RESID 271 (Q): CA 56.684 56.684 56.885 -0.201 RESID 271 (Q): CB 29.126 29.126 28.078 1.048 RESID 271 (Q): H 8.799 8.799 8.501 0.298 RESID 272 (G): N 108.773 108.773 106.250 2.523 RESID 272 (G): C 179.239 179.239 174.647 4.592 RESID 272 (G): CA 45.611 45.611 44.489 1.122 RESID 272 (G): H 8.668 8.668 8.188 0.480 RESID 273 (K): N 120.537 120.537 121.502 -0.965 RESID 273 (K): HA 4.752 4.752 4.060 0.692 RESID 273 (K): C 177.129 177.129 178.375 -1.246 RESID 273 (K): CA 55.910 55.910 59.445 -3.535 RESID 273 (K): CB 32.762 32.762 32.444 0.318 RESID 273 (K): H 7.737 7.737 8.594 -0.857 RESID 274 (N): HA 4.554 4.554 4.579 -0.025 RESID 274 (N): C 178.244 178.244 176.547 1.697 RESID 274 (N): CA 53.598 53.598 55.416 -1.818 RESID 274 (N): CB 38.361 38.361 37.986 0.375 RESID 275 (A): N 125.026 125.026 121.023 4.003 RESID 275 (A): HA 4.346 4.346 4.650 -0.304 RESID 275 (A): C 175.867 175.867 178.401 -2.534 RESID 275 (A): CA 52.631 52.631 53.016 -0.385 RESID 275 (A): CB 18.932 18.932 18.695 0.237 RESID 275 (A): H 8.436 8.436 7.598 0.838 RESID 276 (D): N 119.041 119.041 119.604 -0.563 RESID 276 (D): HA 4.486 4.486 4.643 -0.157 RESID 276 (D): C 177.148 177.148 177.222 -0.074 RESID 276 (D): CA 55.237 55.237 56.158 -0.921 RESID 276 (D): CB 40.461 40.461 41.143 -0.682 RESID 276 (D): H 8.329 8.329 7.767 0.562 RESID 277 (N): N 116.150 116.150 117.309 -1.159 RESID 277 (N): HA 4.708 4.708 4.784 -0.076 RESID 277 (N): C 179.306 179.306 174.293 5.013 RESID 277 (N): CA 52.664 52.664 52.989 -0.325 RESID 277 (N): CB 38.477 38.477 39.335 -0.858 RESID 277 (N): H 8.300 8.300 7.720 0.580 RESID 278 (M): N 119.303 119.303 118.152 1.151 RESID 278 (M): HA 4.386 4.386 4.305 0.081 RESID 278 (M): C 179.724 179.724 175.769 3.955 RESID 278 (M): CA 55.470 55.470 55.792 -0.322 RESID 278 (M): CB 34.682 34.682 32.854 1.828 RESID 278 (M): H 7.618 7.618 7.223 0.395 RESID 279 (L): N 125.212 125.212 123.605 1.607 RESID 279 (L): HA 4.102 4.102 3.952 0.150 RESID 279 (L): C 178.970 178.970 175.435 3.535 RESID 279 (L): CA 53.491 53.491 55.067 -1.576 RESID 279 (L): CB 43.629 43.629 42.739 0.890 RESID 279 (L): H 8.360 8.360 8.443 -0.083 RESID 280 (F): N 117.908 117.908 117.486 0.422 RESID 280 (F): HA 5.669 5.669 4.868 0.801 RESID 280 (F): C 177.956 177.956 175.381 2.575 RESID 280 (F): CA 55.228 55.228 55.138 0.090 RESID 280 (F): CB 40.577 40.577 40.233 0.344 RESID 280 (F): H 8.196 8.196 7.953 0.243 RESID 281 (C): N 125.155 125.155 125.065 0.090 RESID 281 (C): HA 4.776 4.776 4.881 -0.105 RESID 281 (C): C 174.789 174.789 175.707 -0.918 RESID 281 (C): CA 59.909 59.909 59.252 0.657 RESID 281 (C): CB 31.958 31.958 28.726 3.232 RESID 281 (C): H 9.346 9.346 8.805 0.541 RESID 282 (D): N 131.735 131.735 126.832 4.903 RESID 282 (D): HA 4.620 4.620 4.636 -0.016 RESID 282 (D): C 178.276 178.276 176.309 1.967 RESID 282 (D): CA 57.913 57.913 55.861 2.052 RESID 282 (D): CB 42.929 42.929 41.333 1.596 RESID 282 (D): H 9.475 9.475 9.035 0.440 RESID 283 (S): N 116.429 116.429 112.037 4.392 RESID 283 (S): HA 4.612 4.612 4.655 -0.043 RESID 283 (S): C 178.316 178.316 174.484 3.832 RESID 283 (S): CA 59.403 59.403 59.770 -0.367 RESID 283 (S): CB 63.466 63.466 64.820 -1.353 RESID 283 (S): H 9.715 9.715 7.647 2.068 RESID 284 (C): N 118.698 118.698 114.023 4.675 RESID 284 (C): HA 4.647 4.647 4.759 -0.112 RESID 284 (C): C 179.797 179.797 174.165 5.632 RESID 284 (C): CA 58.682 58.682 57.584 1.098 RESID 284 (C): CB 33.336 33.336 29.838 3.498 RESID 284 (C): H 8.070 8.070 7.558 0.512 RESID 285 (D): N 120.561 120.561 120.177 0.384 RESID 285 (D): HA 4.755 4.755 4.464 0.291 RESID 285 (D): C 178.127 178.127 175.230 2.897 RESID 285 (D): CA 57.283 57.283 56.164 1.119 RESID 285 (D): CB 45.137 45.137 40.263 4.874 RESID 285 (D): H 8.112 8.112 8.274 -0.162 RESID 286 (R): N 119.824 119.824 119.487 0.337 RESID 286 (R): HA 4.041 4.041 4.506 -0.465 RESID 286 (R): C 177.351 177.351 176.612 0.739 RESID 286 (R): CA 58.666 58.666 55.500 3.166 RESID 286 (R): CB 31.591 31.591 30.827 0.764 RESID 286 (R): H 8.916 8.916 7.473 1.443 RESID 287 (G): N 106.136 106.136 110.312 -4.176 RESID 287 (G): C 181.046 181.046 172.761 8.285 RESID 287 (G): CA 44.108 44.108 44.664 -0.556 RESID 287 (G): H 9.056 9.056 8.591 0.465 RESID 288 (F): N 119.000 119.000 122.444 -3.444 RESID 288 (F): HA 5.474 5.474 4.697 0.777 RESID 288 (F): C 177.169 177.169 174.753 2.416 RESID 288 (F): CA 56.048 56.048 56.811 -0.763 RESID 288 (F): CB 44.719 44.719 43.336 1.383 RESID 288 (F): H 8.705 8.705 8.500 0.205 RESID 289 (H): N 122.062 122.062 123.054 -0.992 RESID 289 (H): HA 4.661 4.661 4.465 0.196 RESID 289 (H): C 175.027 175.027 176.469 -1.442 RESID 289 (H): CA 58.441 58.441 57.457 0.984 RESID 289 (H): CB 30.009 30.009 30.764 -0.755 RESID 289 (H): H 8.755 8.755 8.432 0.323 RESID 290 (M): N 124.713 124.713 121.482 3.231 RESID 290 (M): HA 3.849 3.849 3.921 -0.072 RESID 290 (M): C 174.913 174.913 178.016 -3.103 RESID 290 (M): CA 61.039 61.039 60.417 0.622 RESID 290 (M): CB 32.635 32.635 32.850 -0.215 RESID 290 (M): H 8.946 8.946 8.873 0.073 RESID 291 (E): N 115.775 115.775 117.034 -1.259 RESID 291 (E): HA 4.237 4.237 4.269 -0.032 RESID 291 (E): C 176.818 176.818 176.997 -0.179 RESID 291 (E): CA 58.340 58.340 58.341 -0.001 RESID 291 (E): CB 28.537 28.537 29.215 -0.678 RESID 291 (E): H 9.868 9.868 8.850 1.018 RESID 292 (C): N 118.568 118.568 116.496 2.072 RESID 292 (C): HA 4.378 4.378 4.550 -0.172 RESID 292 (C): C 177.626 177.626 175.677 1.949 RESID 292 (C): CA 60.264 60.264 58.630 1.634 RESID 292 (C): CB 30.836 30.836 26.213 4.622 RESID 292 (C): H 7.795 7.795 7.441 0.354 RESID 293 (C): N 119.120 119.120 121.463 -2.343 RESID 293 (C): HA 4.213 4.213 4.551 -0.338 RESID 293 (C): C 181.398 181.398 173.242 8.156 RESID 293 (C): CA 61.151 61.151 59.956 1.195 RESID 293 (C): CB 29.148 29.148 29.378 -0.230 RESID 293 (C): H 6.903 6.903 7.853 -0.950 RESID 294 (D): N 119.087 119.087 125.756 -6.669 RESID 294 (D): HA 4.904 4.904 5.101 -0.197 RESID 294 (D): CA 50.151 50.151 51.179 -1.028 RESID 294 (D): CB 43.224 43.224 44.324 -1.100 RESID 294 (D): H 7.886 7.886 8.511 -0.625 RESID 295 (P): HA 5.148 5.148 4.622 0.526 RESID 295 (P): CA 62.306 62.306 62.059 0.247 RESID 295 (P): CB 32.939 32.939 31.316 1.623 RESID 296 (P): HA 4.203 4.203 4.460 -0.257 RESID 296 (P): C 176.442 176.442 177.023 -0.581 RESID 296 (P): CA 63.385 63.385 63.224 0.161 RESID 296 (P): CB 32.020 32.020 32.408 -0.388 RESID 297 (L): N 122.426 122.426 123.451 -1.025 RESID 297 (L): HA 4.633 4.633 4.405 0.228 RESID 297 (L): C 176.489 176.489 178.001 -1.512 RESID 297 (L): CA 53.747 53.747 55.360 -1.613 RESID 297 (L): CB 44.388 44.388 41.319 3.069 RESID 297 (L): H 7.748 7.748 8.143 -0.395 RESID 298 (T): HA 4.311 4.311 4.233 0.078 RESID 298 (T): C 179.279 179.279 175.178 4.101 RESID 298 (T): CA 61.422 61.422 62.864 -1.442 RESID 298 (T): CB 69.485 69.485 69.291 0.194 RESID 299 (R): N 119.963 119.963 118.722 1.241 RESID 299 (R): HA 4.409 4.409 4.487 -0.078 RESID 299 (R): C 178.617 178.617 174.400 4.217 RESID 299 (R): CA 54.247 54.247 54.933 -0.686 RESID 299 (R): CB 32.795 32.795 31.254 1.541 RESID 299 (R): H 7.386 7.386 7.720 -0.334 RESID 300 (M): N 123.915 123.915 121.663 2.252 RESID 300 (M): HA 4.425 4.425 4.491 -0.066 RESID 300 (M): C 178.876 178.876 175.636 3.240 RESID 300 (M): CA 53.493 53.493 54.470 -0.977 RESID 300 (M): CB 31.377 31.377 32.446 -1.069 RESID 300 (M): H 8.747 8.747 8.486 0.261 RESID 301 (P): HA 4.413 4.413 4.549 -0.136 RESID 301 (P): C 177.053 177.053 176.365 0.688 RESID 301 (P): CA 62.852 62.852 62.801 0.051 RESID 301 (P): CB 32.085 32.085 31.789 0.296 RESID 302 (K): N 121.496 121.496 124.826 -3.330 RESID 302 (K): HA 4.403 4.403 4.271 0.132 RESID 302 (K): C 176.428 176.428 177.273 -0.845 RESID 302 (K): CA 55.624 55.624 56.375 -0.751 RESID 302 (K): CB 32.934 32.934 30.944 1.990 RESID 302 (K): H 8.439 8.439 8.504 -0.065 RESID 303 (G): N 110.749 110.749 114.515 -3.766 RESID 303 (G): C 180.490 180.490 173.750 6.740 RESID 303 (G): CA 44.422 44.422 44.730 -0.307 RESID 303 (G): H 8.246 8.246 8.261 -0.015 RESID 304 (M): N 120.938 120.938 121.209 -0.271 RESID 304 (M): HA 4.424 4.424 4.710 -0.286 RESID 304 (M): C 177.863 177.863 175.643 2.220 RESID 304 (M): CA 56.367 56.367 55.178 1.189 RESID 304 (M): CB 33.525 33.525 33.761 -0.236 RESID 304 (M): H 8.264 8.264 8.212 0.052 RESID 305 (W): N 128.836 128.836 125.826 3.010 RESID 305 (W): HA 4.562 4.562 4.847 -0.285 RESID 305 (W): C 180.941 180.941 174.053 6.888 RESID 305 (W): CA 59.611 59.611 56.456 3.155 RESID 305 (W): CB 30.463 30.463 31.238 -0.775 RESID 305 (W): H 9.555 9.555 8.572 0.983 RESID 306 (I): N 126.194 126.194 126.262 -0.068 RESID 306 (I): HA 4.768 4.768 4.016 0.752 RESID 306 (I): C 178.370 178.370 174.619 3.751 RESID 306 (I): CA 57.668 57.668 57.553 0.115 RESID 306 (I): CB 39.435 39.435 39.556 -0.121 RESID 306 (I): H 6.871 6.871 7.457 -0.586 RESID 307 (C): N 132.227 132.227 123.378 8.849 RESID 307 (C): HA 3.361 3.361 3.532 -0.171 RESID 307 (C): C 178.670 178.670 176.011 2.659 RESID 307 (C): CA 57.976 57.976 56.619 1.357 RESID 307 (C): CB 34.859 34.859 29.825 5.034 RESID 307 (C): H 9.208 9.208 7.655 1.553 RESID 308 (Q): N 113.729 113.729 120.475 -6.746 RESID 308 (Q): HA 3.946 3.946 3.852 0.094 RESID 308 (Q): C 177.272 177.272 175.782 1.490 RESID 308 (Q): CA 56.675 56.675 57.914 -1.239 RESID 308 (Q): CB 27.957 27.957 27.921 0.036 RESID 308 (Q): H 7.881 7.881 8.319 -0.438 RESID 309 (I): N 124.882 124.882 116.003 8.879 RESID 309 (I): HA 3.832 3.832 3.974 -0.142 RESID 309 (I): C 175.190 175.190 176.502 -1.312 RESID 309 (I): CA 64.170 64.170 62.428 1.742 RESID 309 (I): CB 37.521 37.521 37.896 -0.375 RESID 309 (I): H 8.785 8.785 7.270 1.515 RESID 310 (C): N 124.112 124.112 117.089 7.023 RESID 310 (C): HA 3.759 3.759 4.355 -0.596 RESID 310 (C): CA 63.763 63.763 59.468 4.295 RESID 310 (C): CB 29.277 29.277 28.340 0.937 RESID 310 (C): H 8.145 8.145 7.394 0.751 RESID 311 (R): N 119.148 119.148 118.517 0.631 RESID 311 (R): HA 4.368 4.368 4.625 -0.257 RESID 311 (R): CA 53.726 53.726 53.700 0.026 RESID 311 (R): CB 30.758 30.758 32.109 -1.351 RESID 311 (R): H 7.926 7.926 7.824 0.102 RESID 312 (P): HA 4.479 4.479 4.364 0.115 RESID 312 (P): C 177.008 177.008 176.789 0.219 RESID 312 (P): CA 63.475 63.475 63.056 0.419 RESID 312 (P): CB 31.987 31.987 32.224 -0.237 N HA C CA CB H RESID 208 (I): 1.767 -0.141 5.219 -0.175 0.690 -0.433 RESID 209 (C): 5.584 -0.920 0.673 -0.402 2.209 0.185 RESID 210 (S): 4.064 -0.203 4.499 1.055 0.345 0.344 RESID 211 (F): 1.549 -0.258 0.418 1.305 0.240 1.011 RESID 212 (C): 2.116 0.020 1.983 0.922 3.195 0.281 RESID 213 (L): -0.914 0.112 1.438 1.577 -2.439 0.165 RESID 214 (G): 4.720 ----- 5.603 -0.479 ----- 1.581 RESID 215 (T): -4.856 0.345 -0.976 0.185 1.924 -0.017 RESID 216 (K): 0.886 0.656 -1.397 -2.458 -0.123 0.498 RESID 217 (E): 0.220 -0.000 0.135 -0.515 0.270 0.212 RESID 218 (Q): 0.301 -0.556 7.089 0.054 0.382 -0.716 RESID 219 (N): 6.169 -0.270 -1.150 0.683 -3.684 0.281 RESID 220 (R): -1.588 -0.010 -0.402 0.313 -0.357 -0.744 RESID 221 (E): 0.075 -0.063 3.431 -0.164 0.801 -0.290 RESID 222 (K): -3.410 -0.322 3.652 -0.548 -2.119 0.093 RESID 223 (K): -1.355 0.276 5.926 -0.322 0.999 -0.237 RESID 224 (P): ----- -0.269 ----- -0.367 -0.076 ----- RESID 225 (E): 0.586 -0.357 5.846 1.303 -1.513 -0.793 RESID 226 (E): 0.735 -0.093 3.220 -0.659 -0.086 -0.188 RESID 227 (L): -8.592 0.356 -1.038 -0.633 0.838 -0.224 RESID 228 (I): -4.816 0.285 2.682 -1.208 2.102 -0.045 RESID 229 (S): -5.151 0.744 6.849 -0.533 1.902 0.142 RESID 230 (C): 3.397 -0.241 -0.374 0.825 2.436 0.789 RESID 231 (A): 3.923 -0.252 -0.839 1.261 1.041 0.139 RESID 232 (D): 0.931 0.087 -0.286 0.734 0.181 1.081 RESID 233 (C): 3.843 -0.071 0.546 0.135 1.861 0.576 RESID 234 (G): 1.486 ----- 7.074 1.196 ----- -0.363 RESID 235 (N): -0.329 0.155 1.998 0.632 0.905 1.345 RESID 236 (S): -1.373 0.622 5.829 0.144 0.818 0.322 RESID 237 (G): 0.355 ----- 8.310 -0.503 ----- 1.195 RESID 238 (H): 1.801 0.267 4.322 0.748 1.151 0.905 RESID 239 (P): ----- 0.005 ----- 0.646 -0.419 ----- RESID 240 (S): -1.452 -0.120 -2.405 -1.179 ----- 1.093 RESID 241 (C): 5.610 -0.250 1.274 1.806 3.050 -1.089 RESID 242 (L): 2.851 -0.640 2.785 0.859 -0.771 -0.230 RESID 243 (K): -3.390 -0.269 1.399 -0.262 -1.101 -0.072 RESID 244 (F): -0.442 0.349 0.854 -3.230 -1.792 -0.716 RESID 245 (S): 4.892 -0.243 5.692 1.281 -2.125 -0.071 RESID 246 (P): ----- 0.035 -2.030 1.030 -0.097 ----- RESID 247 (E): -1.223 -0.154 -4.229 0.880 0.242 -0.066 RESID 248 (L): 2.690 -0.103 -4.109 0.059 0.283 -0.157 RESID 249 (T): 0.528 0.177 1.962 1.182 -0.729 -0.389 RESID 250 (V): -1.275 -0.567 -1.936 1.262 0.232 -0.187 RESID 251 (R): -0.829 -0.246 -4.702 0.570 -0.896 -0.840 RESID 252 (V): -2.803 -0.244 -2.613 0.125 -0.629 -0.014 RESID 253 (K): -2.220 0.004 -0.587 0.089 0.255 -0.267 RESID 254 (A): 0.095 0.077 0.254 -0.518 0.073 -0.543 RESID 255 (L): 1.223 -0.059 1.725 0.386 -0.988 -0.048 RESID 256 (R): ----- 0.205 3.412 -1.204 -1.338 ----- RESID 257 (W): 4.675 -0.291 4.428 2.002 -1.707 0.361 RESID 258 (Q): -0.414 0.927 6.249 -1.296 1.750 0.007 RESID 259 (C): 3.209 0.072 1.260 -0.021 2.497 0.749 RESID 260 (I): -3.067 -0.016 1.305 -0.907 -0.096 -0.120 RESID 261 (E): 2.905 -0.119 -1.815 0.772 0.190 0.162 RESID 262 (C): 3.970 -0.717 3.388 2.551 2.910 0.461 RESID 263 (K): -3.964 -0.668 0.544 -0.725 -0.959 -0.851 RESID 264 (T): 0.649 -0.145 7.311 -1.021 -0.227 -0.367 RESID 265 (C): 4.299 -0.682 -0.564 -0.582 2.970 0.037 RESID 266 (S): 4.535 -0.275 4.885 2.492 1.644 1.012 RESID 267 (S): 0.270 0.322 2.548 -1.425 0.248 1.188 RESID 268 (C): 3.258 -0.308 ----- 1.077 1.774 0.270 RESID 269 (R): -0.796 -0.043 3.451 -0.611 0.384 -0.201 RESID 270 (D): 2.341 0.032 0.930 -0.110 -0.012 -0.218 RESID 271 (Q): 7.287 0.055 1.209 -0.201 1.048 0.298 RESID 272 (G): 2.523 ----- 4.592 1.122 ----- 0.480 RESID 273 (K): -0.965 0.692 -1.246 -3.535 0.318 -0.857 RESID 274 (N): ----- -0.025 1.697 -1.818 0.375 ----- RESID 275 (A): 4.003 -0.304 -2.534 -0.385 0.237 0.838 RESID 276 (D): -0.563 -0.157 -0.074 -0.921 -0.682 0.562 RESID 277 (N): -1.159 -0.076 5.013 -0.325 -0.858 0.580 RESID 278 (M): 1.151 0.081 3.955 -0.322 1.828 0.395 RESID 279 (L): 1.607 0.150 3.535 -1.576 0.890 -0.083 RESID 280 (F): 0.422 0.801 2.575 0.090 0.344 0.243 RESID 281 (C): 0.090 -0.105 -0.918 0.657 3.232 0.541 RESID 282 (D): 4.903 -0.016 1.967 2.052 1.596 0.440 RESID 283 (S): 4.392 -0.043 3.832 -0.367 -1.353 2.068 RESID 284 (C): 4.675 -0.112 5.632 1.098 3.498 0.512 RESID 285 (D): 0.384 0.291 2.897 1.119 4.874 -0.162 RESID 286 (R): 0.337 -0.465 0.739 3.166 0.764 1.443 RESID 287 (G): -4.176 ----- 8.285 -0.556 ----- 0.465 RESID 288 (F): -3.444 0.777 2.416 -0.763 1.383 0.205 RESID 289 (H): -0.992 0.196 -1.442 0.984 -0.755 0.323 RESID 290 (M): 3.231 -0.072 -3.103 0.622 -0.215 0.073 RESID 291 (E): -1.259 -0.032 -0.179 -0.001 -0.678 1.018 RESID 292 (C): 2.072 -0.172 1.949 1.634 4.622 0.354 RESID 293 (C): -2.343 -0.338 8.156 1.195 -0.230 -0.950 RESID 294 (D): -6.669 -0.197 ----- -1.028 -1.100 -0.625 RESID 295 (P): ----- 0.526 ----- 0.247 1.623 ----- RESID 296 (P): ----- -0.257 -0.581 0.161 -0.388 ----- RESID 297 (L): -1.025 0.228 -1.512 -1.613 3.069 -0.395 RESID 298 (T): ----- 0.078 4.101 -1.442 0.194 ----- RESID 299 (R): 1.241 -0.078 4.217 -0.686 1.541 -0.334 RESID 300 (M): 2.252 -0.066 3.240 -0.977 -1.069 0.261 RESID 301 (P): ----- -0.136 0.688 0.051 0.296 ----- RESID 302 (K): -3.330 0.132 -0.845 -0.751 1.990 -0.065 RESID 303 (G): -3.766 ----- 6.740 -0.307 ----- -0.015 RESID 304 (M): -0.271 -0.286 2.220 1.189 -0.236 0.052 RESID 305 (W): 3.010 -0.285 6.888 3.155 -0.775 0.983 RESID 306 (I): -0.068 0.752 3.751 0.115 -0.121 -0.586 RESID 307 (C): 8.849 -0.171 2.659 1.357 5.034 1.553 RESID 308 (Q): -6.746 0.094 1.490 -1.239 0.036 -0.438 RESID 309 (I): 8.879 -0.142 -1.312 1.742 -0.375 1.515 RESID 310 (C): 7.023 -0.596 ----- 4.295 0.937 0.751 RESID 311 (R): 0.631 -0.257 ----- 0.026 -1.351 0.102 RESID 312 (P): ----- 0.115 0.219 0.419 -0.237 ----- DATA CS_STAT_INFO N RMS: 3.423 ppm Count: 95 Average Difference: -0.741 +/- 3.360 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 112 Average Difference: 0.020 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 3.593 ppm Count: 99 Average Difference: -1.960 +/- 3.027 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 106 Average Difference: -0.173 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.634 ppm Count: 99 Average Difference: -0.496 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 95 Average Difference: -0.185 +/- 0.635 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.448 -0.038 RESID 207 (P): C 178.375 178.375 175.484 2.891 RESID 207 (P): CA 63.767 63.767 62.861 0.906 RESID 207 (P): CB 30.886 30.886 29.684 1.202 RESID 208 (I): N 117.219 117.219 117.304 -0.085 RESID 208 (I): HA 4.536 4.536 4.562 -0.026 RESID 208 (I): C 179.146 179.146 173.947 5.199 RESID 208 (I): CA 58.339 58.339 58.371 -0.032 RESID 208 (I): CB 42.331 42.331 41.208 1.123 RESID 208 (I): H 7.432 7.432 7.605 -0.173 RESID 209 (C): N 125.214 125.214 120.064 5.150 RESID 209 (C): HA 3.977 3.977 4.821 -0.844 RESID 209 (C): C 176.563 176.563 176.102 0.461 RESID 209 (C): CA 57.732 57.732 57.686 0.046 RESID 209 (C): CB 30.994 30.994 28.474 2.520 RESID 209 (C): H 8.649 8.649 8.063 0.586 RESID 210 (S): N 125.162 125.162 124.005 1.157 RESID 210 (S): HA 4.033 4.033 4.216 -0.183 RESID 210 (S): C 179.627 179.627 174.730 4.897 RESID 210 (S): CA 61.188 61.188 60.488 0.700 RESID 210 (S): CB 63.246 63.246 63.088 0.158 RESID 210 (S): H 9.038 9.038 8.619 0.419 RESID 211 (F): N 120.857 120.857 119.038 1.819 RESID 211 (F): HA 4.402 4.402 4.652 -0.250 RESID 211 (F): C 176.944 176.944 176.699 0.245 RESID 211 (F): CA 60.438 60.438 59.494 0.944 RESID 211 (F): CB 40.057 40.057 39.739 0.318 RESID 211 (F): H 8.909 8.909 7.651 1.258 RESID 212 (C): N 116.889 116.889 115.088 1.801 RESID 212 (C): HA 4.950 4.950 4.938 0.012 RESID 212 (C): C 177.348 177.348 175.410 1.938 RESID 212 (C): CA 58.542 58.542 57.181 1.361 RESID 212 (C): CB 32.484 32.484 29.069 3.415 RESID 212 (C): H 8.193 8.193 7.756 0.437 RESID 213 (L): N 119.860 119.860 119.564 0.296 RESID 213 (L): HA 4.291 4.291 4.175 0.116 RESID 213 (L): C 177.769 177.769 176.544 1.225 RESID 213 (L): CA 57.071 57.071 55.455 1.616 RESID 213 (L): CB 38.065 38.065 39.626 -1.561 RESID 213 (L): H 8.078 8.078 7.962 0.117 RESID 214 (G): N 110.164 110.164 105.200 4.964 RESID 214 (G): C 179.682 179.682 174.074 5.608 RESID 214 (G): CA 43.393 43.393 43.699 -0.306 RESID 214 (G): H 9.083 9.083 7.559 1.524 RESID 215 (T): N 107.402 107.402 113.790 -6.388 RESID 215 (T): HA 4.911 4.911 4.502 0.409 RESID 215 (T): C 175.798 175.798 176.677 -0.879 RESID 215 (T): CA 60.287 60.287 60.651 -0.364 RESID 215 (T): CB 72.952 72.952 70.718 2.234 RESID 215 (T): H 7.886 7.886 8.123 -0.237 RESID 216 (K): N 120.544 120.544 119.355 1.189 RESID 216 (K): HA 4.940 4.940 4.355 0.585 RESID 216 (K): C 176.739 176.739 178.101 -1.362 RESID 216 (K): CA 57.260 57.260 59.574 -2.313 RESID 216 (K): CB 31.418 31.418 31.658 -0.240 RESID 216 (K): H 9.323 9.323 8.869 0.454 RESID 217 (E): N 117.960 117.960 117.644 0.316 RESID 217 (E): HA 4.178 4.178 4.243 -0.065 RESID 217 (E): C 177.263 177.263 176.797 0.466 RESID 217 (E): CA 57.289 57.289 57.471 -0.182 RESID 217 (E): CB 30.212 30.212 29.975 0.237 RESID 217 (E): H 8.030 8.030 7.771 0.259 RESID 218 (Q): N 117.536 117.536 118.103 -0.567 RESID 218 (Q): HA 3.930 3.930 4.469 -0.539 RESID 218 (Q): C 180.738 180.738 173.625 7.113 RESID 218 (Q): CA 55.303 55.303 55.285 0.018 RESID 218 (Q): CB 32.489 32.489 31.177 1.312 RESID 218 (Q): H 7.298 7.298 7.852 -0.554 RESID 219 (N): N 124.282 124.282 120.963 3.319 RESID 219 (N): HA 4.116 4.116 4.303 -0.187 RESID 219 (N): C 175.692 175.692 177.055 -1.363 RESID 219 (N): CA 51.233 51.233 51.438 -0.205 RESID 219 (N): CB 36.346 36.346 39.714 -3.368 RESID 219 (N): H 8.693 8.693 8.572 0.121 RESID 220 (R): N 119.114 119.114 119.535 -0.421 RESID 220 (R): HA 3.984 3.984 3.994 -0.010 RESID 220 (R): C 175.619 175.619 175.758 -0.139 RESID 220 (R): CA 59.703 59.703 59.056 0.647 RESID 220 (R): CB 29.998 29.998 30.557 -0.559 RESID 220 (R): H 8.074 8.074 8.845 -0.771 RESID 221 (E): N 116.768 116.768 116.309 0.459 RESID 221 (E): HA 4.330 4.330 4.396 -0.066 RESID 221 (E): C 178.806 178.806 175.929 2.877 RESID 221 (E): CA 55.302 55.302 55.606 -0.304 RESID 221 (E): CB 29.462 29.462 28.793 0.669 RESID 221 (E): H 7.479 7.479 7.937 -0.458 RESID 222 (K): N 113.528 113.528 117.477 -3.949 RESID 222 (K): HA 3.504 3.504 3.943 -0.439 RESID 222 (K): C 178.780 178.780 174.770 4.010 RESID 222 (K): CA 56.933 56.933 57.676 -0.744 RESID 222 (K): CB 28.448 28.448 30.685 -2.237 RESID 222 (K): H 8.141 8.141 8.001 0.140 RESID 223 (K): N 118.859 118.859 118.079 0.780 RESID 223 (K): HA 4.772 4.772 4.585 0.187 RESID 223 (K): C 180.241 180.241 174.358 5.883 RESID 223 (K): CA 53.025 53.025 53.052 -0.027 RESID 223 (K): CB 33.783 33.783 32.927 0.856 RESID 223 (K): H 7.704 7.704 7.601 0.103 RESID 224 (P): HA 4.170 4.170 4.382 -0.212 RESID 224 (P): CA 63.143 63.143 63.417 -0.274 RESID 224 (P): CB 31.879 31.879 31.918 -0.039 RESID 225 (E): N 124.417 124.417 123.963 0.454 RESID 225 (E): HA 4.099 4.099 4.459 -0.360 RESID 225 (E): C 180.423 180.423 174.751 5.672 RESID 225 (E): CA 56.664 56.664 55.446 1.218 RESID 225 (E): CB 31.525 31.525 32.926 -1.401 RESID 225 (E): H 8.153 8.153 9.021 -0.868 RESID 226 (E): N 124.253 124.253 122.174 2.079 RESID 226 (E): HA 4.095 4.095 4.206 -0.111 RESID 226 (E): C 178.924 178.924 175.321 3.603 RESID 226 (E): CA 56.785 56.785 57.533 -0.748 RESID 226 (E): CB 30.105 30.105 30.509 -0.404 RESID 226 (E): H 8.331 8.331 8.441 -0.110 RESID 227 (L): N 116.619 116.619 121.738 -5.119 RESID 227 (L): HA 4.407 4.407 4.346 0.061 RESID 227 (L): C 175.875 175.875 176.223 -0.348 RESID 227 (L): CA 53.774 53.774 53.974 -0.200 RESID 227 (L): CB 43.487 43.487 43.679 -0.192 RESID 227 (L): H 8.134 8.134 8.340 -0.206 RESID 228 (I): N 121.137 121.137 125.662 -4.525 RESID 228 (I): HA 4.328 4.328 4.137 0.191 RESID 228 (I): C 178.208 178.208 175.010 3.198 RESID 228 (I): CA 59.563 59.563 60.643 -1.080 RESID 228 (I): CB 38.786 38.786 37.275 1.511 RESID 228 (I): H 8.532 8.532 8.821 -0.289 RESID 229 (S): N 118.669 118.669 122.843 -4.174 RESID 229 (S): HA 5.441 5.441 4.784 0.657 RESID 229 (S): C 180.829 180.829 174.229 6.600 RESID 229 (S): CA 57.125 57.125 57.392 -0.267 RESID 229 (S): CB 65.532 65.532 64.078 1.454 RESID 229 (S): H 8.551 8.551 8.276 0.275 RESID 230 (C): N 127.734 127.734 124.471 3.263 RESID 230 (C): HA 4.395 4.395 4.723 -0.328 RESID 230 (C): C 175.619 175.619 175.743 -0.124 RESID 230 (C): CA 59.416 59.416 58.420 0.996 RESID 230 (C): CB 30.642 30.642 27.799 2.843 RESID 230 (C): H 9.173 9.173 8.471 0.702 RESID 231 (A): N 134.201 134.201 130.422 3.779 RESID 231 (A): HA 4.107 4.107 4.371 -0.264 RESID 231 (A): C 176.556 176.556 177.029 -0.473 RESID 231 (A): CA 54.665 54.665 53.258 1.407 RESID 231 (A): CB 19.545 19.545 18.308 1.237 RESID 231 (A): H 9.264 9.264 9.086 0.178 RESID 232 (D): N 118.648 118.648 117.594 1.054 RESID 232 (D): HA 4.833 4.833 4.687 0.146 RESID 232 (D): C 176.623 176.623 176.813 -0.190 RESID 232 (D): CA 56.777 56.777 56.065 0.713 RESID 232 (D): CB 43.468 43.468 43.331 0.137 RESID 232 (D): H 8.878 8.878 7.674 1.204 RESID 233 (C): N 119.116 119.116 115.389 3.727 RESID 233 (C): HA 4.907 4.907 4.980 -0.073 RESID 233 (C): C 176.778 176.778 176.239 0.539 RESID 233 (C): CA 59.007 59.007 58.824 0.183 RESID 233 (C): CB 32.707 32.707 30.768 1.938 RESID 233 (C): H 8.462 8.462 7.893 0.569 RESID 234 (G): N 111.890 111.890 110.764 1.126 RESID 234 (G): C 180.408 180.408 174.488 5.920 RESID 234 (G): CA 46.126 46.126 44.827 1.299 RESID 234 (G): H 7.611 7.611 8.022 -0.411 RESID 235 (N): N 122.613 122.613 122.396 0.217 RESID 235 (N): HA 4.658 4.658 4.485 0.173 RESID 235 (N): C 177.177 177.177 175.074 2.103 RESID 235 (N): CA 54.845 54.845 54.585 0.260 RESID 235 (N): CB 39.021 39.021 38.098 0.923 RESID 235 (N): H 9.045 9.045 7.850 1.195 RESID 236 (S): N 118.377 118.377 119.340 -0.963 RESID 236 (S): HA 6.012 6.012 5.404 0.608 RESID 236 (S): C 180.053 180.053 173.635 6.418 RESID 236 (S): CA 57.368 57.368 57.540 -0.172 RESID 236 (S): CB 66.815 66.815 66.394 0.421 RESID 236 (S): H 8.878 8.878 8.520 0.358 RESID 237 (G): N 106.459 106.459 106.667 -0.208 RESID 237 (G): C 180.702 180.702 172.507 8.195 RESID 237 (G): CA 44.835 44.835 45.231 -0.397 RESID 237 (G): H 8.899 8.899 7.833 1.066 RESID 238 (H): N 124.158 124.158 121.990 2.168 RESID 238 (H): HA 4.979 4.979 4.975 0.004 RESID 238 (H): C 178.842 178.842 174.815 4.027 RESID 238 (H): CA 56.387 56.387 55.664 0.723 RESID 238 (H): CB 30.567 30.567 29.274 1.293 RESID 238 (H): H 8.758 8.758 7.827 0.931 RESID 239 (P): HA 3.645 3.645 3.746 -0.101 RESID 239 (P): CA 66.598 66.598 65.767 0.831 RESID 239 (P): CB 31.311 31.311 31.812 -0.501 RESID 240 (S): N 112.141 112.141 113.717 -1.576 RESID 240 (S): HA 4.080 4.080 4.201 -0.121 RESID 240 (S): C 174.410 174.410 176.208 -1.798 RESID 240 (S): CA 61.053 61.053 62.324 -1.271 RESID 240 (S): H 9.455 9.455 7.915 1.540 RESID 241 (C): N 125.662 125.662 119.628 6.034 RESID 241 (C): HA 3.916 3.916 4.194 -0.278 RESID 241 (C): C 177.170 177.170 176.763 0.407 RESID 241 (C): CA 63.436 63.436 61.919 1.518 RESID 241 (C): CB 29.452 29.452 26.641 2.811 RESID 241 (C): H 7.098 7.098 8.279 -1.181 RESID 242 (L): N 119.600 119.600 116.726 2.874 RESID 242 (L): HA 3.254 3.254 3.787 -0.533 RESID 242 (L): C 178.690 178.690 176.031 2.659 RESID 242 (L): CA 55.586 55.586 55.045 0.541 RESID 242 (L): CB 41.140 41.140 41.973 -0.833 RESID 242 (L): H 7.540 7.540 7.667 -0.127 RESID 243 (K): N 111.997 111.997 114.897 -2.900 RESID 243 (K): HA 3.681 3.681 3.975 -0.294 RESID 243 (K): C 177.204 177.204 175.836 1.368 RESID 243 (K): CA 56.885 56.885 56.899 -0.014 RESID 243 (K): CB 28.150 28.150 29.098 -0.948 RESID 243 (K): H 7.341 7.341 7.338 0.003 RESID 244 (F): N 118.379 118.379 118.691 -0.312 RESID 244 (F): HA 4.912 4.912 4.624 0.288 RESID 244 (F): C 176.599 176.599 176.366 0.233 RESID 244 (F): CA 53.419 53.419 56.202 -2.783 RESID 244 (F): CB 38.367 38.367 40.364 -1.997 RESID 244 (F): H 7.799 7.799 8.432 -0.633 RESID 245 (S): N 120.314 120.314 116.578 3.736 RESID 245 (S): HA 4.694 4.694 4.828 -0.134 RESID 245 (S): C 179.449 179.449 173.737 5.712 RESID 245 (S): CA 56.382 56.382 56.293 0.089 RESID 245 (S): CB 62.474 62.474 63.543 -1.069 RESID 245 (S): H 8.507 8.507 8.497 0.010 RESID 246 (P): HA 4.237 4.237 4.178 0.059 RESID 246 (P): C 175.720 175.720 178.684 -2.964 RESID 246 (P): CA 66.068 66.068 65.685 0.383 RESID 246 (P): CB 31.676 31.676 31.735 -0.059 RESID 247 (E): N 116.661 116.661 116.934 -0.273 RESID 247 (E): HA 3.947 3.947 4.137 -0.190 RESID 247 (E): C 174.525 174.525 178.560 -4.035 RESID 247 (E): CA 60.126 60.126 58.963 1.163 RESID 247 (E): CB 28.702 28.702 28.871 -0.169 RESID 247 (E): H 8.670 8.670 8.637 0.033 RESID 248 (L): N 123.718 123.718 122.535 1.183 RESID 248 (L): HA 4.034 4.034 4.234 -0.200 RESID 248 (L): C 175.452 175.452 178.718 -3.266 RESID 248 (L): CA 57.924 57.924 57.447 0.477 RESID 248 (L): CB 41.611 41.611 41.507 0.104 RESID 248 (L): H 7.775 7.775 7.807 -0.032 RESID 249 (T): N 115.509 115.509 116.528 -1.019 RESID 249 (T): HA 4.284 4.284 4.017 0.267 RESID 249 (T): C 178.469 178.469 176.598 1.871 RESID 249 (T): CA 68.032 68.032 68.163 -0.131 RESID 249 (T): CB 67.965 67.965 68.483 -0.518 RESID 249 (T): H 8.117 8.117 8.819 -0.702 RESID 250 (V): N 117.059 117.059 120.590 -3.531 RESID 250 (V): HA 3.495 3.495 3.722 -0.227 RESID 250 (V): C 175.032 175.032 177.805 -2.773 RESID 250 (V): CA 66.232 66.232 65.867 0.365 RESID 250 (V): CB 31.938 31.938 31.257 0.681 RESID 250 (V): H 7.192 7.192 7.403 -0.211 RESID 251 (R): N 119.052 119.052 120.045 -0.993 RESID 251 (R): HA 4.032 4.032 4.143 -0.111 RESID 251 (R): C 173.623 173.623 178.974 -5.351 RESID 251 (R): CA 59.080 59.080 58.545 0.534 RESID 251 (R): CB 29.660 29.660 30.009 -0.349 RESID 251 (R): H 7.274 7.274 7.392 -0.118 RESID 252 (V): N 115.485 115.485 120.021 -4.536 RESID 252 (V): HA 3.788 3.788 3.805 -0.017 RESID 252 (V): C 175.012 175.012 177.938 -2.926 RESID 252 (V): CA 65.351 65.351 66.619 -1.268 RESID 252 (V): CB 31.125 31.125 31.874 -0.749 RESID 252 (V): H 8.594 8.594 8.428 0.166 RESID 253 (K): N 118.099 118.099 120.119 -2.020 RESID 253 (K): HA 4.053 4.053 3.997 0.056 RESID 253 (K): C 176.505 176.505 177.079 -0.574 RESID 253 (K): CA 58.822 58.822 58.956 -0.134 RESID 253 (K): CB 32.331 32.331 32.318 0.014 RESID 253 (K): H 7.561 7.561 8.277 -0.716 RESID 254 (A): N 119.885 119.885 119.772 0.113 RESID 254 (A): HA 4.564 4.564 4.596 -0.032 RESID 254 (A): C 177.019 177.019 176.353 0.666 RESID 254 (A): CA 51.498 51.498 51.442 0.056 RESID 254 (A): CB 19.538 19.538 19.466 0.072 RESID 254 (A): H 7.312 7.312 7.414 -0.102 RESID 255 (L): N 119.729 119.729 117.749 1.980 RESID 255 (L): HA 4.700 4.700 4.900 -0.200 RESID 255 (L): C 177.988 177.988 174.983 3.005 RESID 255 (L): CA 53.270 53.270 53.818 -0.548 RESID 255 (L): CB 44.412 44.412 45.168 -0.756 RESID 255 (L): H 7.573 7.573 7.634 -0.061 RESID 256 (R): HA 4.452 4.452 4.297 0.155 RESID 256 (R): C 178.852 178.852 174.974 3.878 RESID 256 (R): CA 55.286 55.286 56.346 -1.060 RESID 256 (R): CB 28.297 28.297 29.395 -1.098 RESID 257 (W): N 131.839 131.839 127.399 4.440 RESID 257 (W): HA 4.428 4.428 4.821 -0.393 RESID 257 (W): C 179.085 179.085 174.587 4.498 RESID 257 (W): CA 59.359 59.359 57.359 2.000 RESID 257 (W): CB 29.381 29.381 31.297 -1.916 RESID 257 (W): H 8.516 8.516 8.456 0.060 RESID 258 (Q): N 124.273 124.273 124.206 0.067 RESID 258 (Q): HA 5.153 5.153 4.192 0.961 RESID 258 (Q): C 180.123 180.123 173.648 6.475 RESID 258 (Q): CA 52.232 52.232 53.125 -0.893 RESID 258 (Q): CB 33.268 33.268 31.741 1.527 RESID 258 (Q): H 7.617 7.617 7.384 0.233 RESID 259 (C): N 121.865 121.865 118.220 3.645 RESID 259 (C): HA 3.856 3.856 3.861 -0.005 RESID 259 (C): C 177.759 177.759 176.545 1.214 RESID 259 (C): CA 57.285 57.285 57.358 -0.073 RESID 259 (C): CB 30.907 30.907 28.354 2.553 RESID 259 (C): H 8.867 8.867 8.072 0.795 RESID 260 (I): N 116.777 116.777 120.209 -3.432 RESID 260 (I): HA 3.658 3.658 3.658 0.000 RESID 260 (I): C 177.086 177.086 175.758 1.328 RESID 260 (I): CA 63.631 63.631 64.475 -0.844 RESID 260 (I): CB 38.314 38.314 38.350 -0.036 RESID 260 (I): H 8.394 8.394 8.543 -0.149 RESID 261 (E): N 120.777 120.777 117.595 3.182 RESID 261 (E): HA 4.091 4.091 4.170 -0.079 RESID 261 (E): C 175.124 175.124 176.681 -1.557 RESID 261 (E): CA 58.624 58.624 58.213 0.411 RESID 261 (E): CB 29.914 29.914 29.871 0.043 RESID 261 (E): H 8.004 8.004 7.861 0.143 RESID 262 (C): N 121.331 121.331 116.771 4.560 RESID 262 (C): HA 3.894 3.894 4.612 -0.718 RESID 262 (C): C 178.151 178.151 174.811 3.340 RESID 262 (C): CA 61.122 61.122 58.519 2.603 RESID 262 (C): CB 31.166 31.166 28.145 3.021 RESID 262 (C): H 7.709 7.709 7.280 0.429 RESID 263 (K): N 118.419 118.419 122.045 -3.626 RESID 263 (K): HA 3.388 3.388 3.893 -0.505 RESID 263 (K): C 177.499 177.499 175.979 1.520 RESID 263 (K): CA 57.211 57.211 57.964 -0.753 RESID 263 (K): CB 31.819 31.819 33.070 -1.251 RESID 263 (K): H 7.389 7.389 8.107 -0.718 RESID 264 (T): N 117.564 117.564 113.306 4.258 RESID 264 (T): HA 4.389 4.389 4.543 -0.154 RESID 264 (T): C 180.560 180.560 172.920 7.640 RESID 264 (T): CA 58.624 58.624 59.676 -1.052 RESID 264 (T): CB 71.649 71.649 72.094 -0.445 RESID 264 (T): H 7.894 7.894 7.617 0.277 RESID 265 (C): N 125.216 125.216 119.072 6.144 RESID 265 (C): HA 3.909 3.909 4.843 -0.934 RESID 265 (C): C 175.325 175.325 175.971 -0.646 RESID 265 (C): CA 58.449 58.449 57.971 0.478 RESID 265 (C): CB 30.989 30.989 28.170 2.819 RESID 265 (C): H 8.658 8.658 7.958 0.700 RESID 266 (S): N 125.110 125.110 119.768 5.342 RESID 266 (S): HA 4.088 4.088 4.336 -0.248 RESID 266 (S): C 179.926 179.926 175.344 4.582 RESID 266 (S): CA 62.317 62.317 59.862 2.454 RESID 266 (S): CB 64.532 64.532 63.013 1.519 RESID 266 (S): H 8.606 8.606 7.686 0.920 RESID 267 (S): N 117.213 117.213 117.030 0.183 RESID 267 (S): HA 4.789 4.789 4.431 0.358 RESID 267 (S): C 178.673 178.673 176.199 2.474 RESID 267 (S): CA 59.413 59.413 61.097 -1.684 RESID 267 (S): CB 64.262 64.262 63.764 0.498 RESID 267 (S): H 8.711 8.711 7.575 1.136 RESID 268 (C): N 119.141 119.141 115.577 3.564 RESID 268 (C): HA 4.379 4.379 4.737 -0.358 RESID 268 (C): CA 59.273 59.273 58.658 0.614 RESID 268 (C): CB 30.931 30.931 29.051 1.880 RESID 268 (C): H 8.218 8.218 8.074 0.144 RESID 269 (R): N 120.652 120.652 119.741 0.911 RESID 269 (R): HA 4.103 4.103 4.207 -0.104 RESID 269 (R): C 178.452 178.452 174.398 4.054 RESID 269 (R): CA 56.760 56.760 56.739 0.021 RESID 269 (R): CB 27.905 27.905 27.204 0.701 RESID 269 (R): H 7.933 7.933 8.336 -0.403 RESID 270 (D): N 120.976 120.976 119.927 1.049 RESID 270 (D): HA 4.778 4.778 4.891 -0.113 RESID 270 (D): C 176.416 176.416 175.279 1.137 RESID 270 (D): CA 54.013 54.013 53.640 0.373 RESID 270 (D): CB 42.466 42.466 43.187 -0.721 RESID 270 (D): H 8.327 8.327 7.953 0.374 RESID 271 (Q): N 123.917 123.917 120.421 3.496 RESID 271 (Q): HA 4.241 4.241 4.653 -0.412 RESID 271 (Q): C 176.734 176.734 175.736 0.998 RESID 271 (Q): CA 56.684 56.684 54.231 2.453 RESID 271 (Q): CB 29.126 29.126 31.758 -2.632 RESID 271 (Q): H 8.799 8.799 8.428 0.371 RESID 272 (G): N 108.773 108.773 109.516 -0.743 RESID 272 (G): C 179.239 179.239 175.359 3.880 RESID 272 (G): CA 45.611 45.611 44.854 0.757 RESID 272 (G): H 8.668 8.668 8.698 -0.030 RESID 273 (K): N 120.537 120.537 123.681 -3.144 RESID 273 (K): HA 4.752 4.752 4.144 0.608 RESID 273 (K): C 177.129 177.129 178.172 -1.043 RESID 273 (K): CA 55.910 55.910 58.433 -2.523 RESID 273 (K): CB 32.762 32.762 32.504 0.258 RESID 273 (K): H 7.737 7.737 8.609 -0.872 RESID 274 (N): HA 4.554 4.554 4.653 -0.099 RESID 274 (N): C 178.244 178.244 175.724 2.520 RESID 274 (N): CA 53.598 53.598 54.661 -1.063 RESID 274 (N): CB 38.361 38.361 38.857 -0.496 RESID 275 (A): N 125.026 125.026 120.708 4.318 RESID 275 (A): HA 4.346 4.346 4.645 -0.299 RESID 275 (A): C 175.867 175.867 177.608 -1.741 RESID 275 (A): CA 52.631 52.631 52.078 0.553 RESID 275 (A): CB 18.932 18.932 18.714 0.218 RESID 275 (A): H 8.436 8.436 7.333 1.103 RESID 276 (D): N 119.041 119.041 119.802 -0.761 RESID 276 (D): HA 4.486 4.486 4.620 -0.134 RESID 276 (D): C 177.148 177.148 176.400 0.748 RESID 276 (D): CA 55.237 55.237 55.669 -0.432 RESID 276 (D): CB 40.461 40.461 41.284 -0.823 RESID 276 (D): H 8.329 8.329 7.762 0.567 RESID 277 (N): N 116.150 116.150 117.446 -1.296 RESID 277 (N): HA 4.708 4.708 4.801 -0.093 RESID 277 (N): C 179.306 179.306 174.306 5.000 RESID 277 (N): CA 52.664 52.664 52.682 -0.018 RESID 277 (N): CB 38.477 38.477 39.565 -1.088 RESID 277 (N): H 8.300 8.300 7.993 0.307 RESID 278 (M): N 119.303 119.303 117.247 2.056 RESID 278 (M): HA 4.386 4.386 4.458 -0.072 RESID 278 (M): C 179.724 179.724 175.451 4.273 RESID 278 (M): CA 55.470 55.470 55.491 -0.021 RESID 278 (M): CB 34.682 34.682 33.010 1.672 RESID 278 (M): H 7.618 7.618 7.141 0.477 RESID 279 (L): N 125.212 125.212 124.190 1.022 RESID 279 (L): HA 4.102 4.102 3.914 0.188 RESID 279 (L): C 178.970 178.970 176.404 2.566 RESID 279 (L): CA 53.491 53.491 54.277 -0.786 RESID 279 (L): CB 43.629 43.629 42.044 1.585 RESID 279 (L): H 8.360 8.360 8.234 0.126 RESID 280 (F): N 117.908 117.908 121.743 -3.835 RESID 280 (F): HA 5.669 5.669 4.895 0.774 RESID 280 (F): C 177.956 177.956 176.235 1.721 RESID 280 (F): CA 55.228 55.228 55.416 -0.188 RESID 280 (F): CB 40.577 40.577 39.226 1.351 RESID 280 (F): H 8.196 8.196 7.750 0.446 RESID 281 (C): N 125.155 125.155 125.149 0.006 RESID 281 (C): HA 4.776 4.776 4.827 -0.051 RESID 281 (C): C 174.789 174.789 175.936 -1.147 RESID 281 (C): CA 59.909 59.909 59.182 0.727 RESID 281 (C): CB 31.958 31.958 29.649 2.309 RESID 281 (C): H 9.346 9.346 8.625 0.721 RESID 282 (D): N 131.735 131.735 126.882 4.853 RESID 282 (D): HA 4.620 4.620 4.670 -0.050 RESID 282 (D): C 178.276 178.276 176.272 2.004 RESID 282 (D): CA 57.913 57.913 56.039 1.874 RESID 282 (D): CB 42.929 42.929 41.590 1.339 RESID 282 (D): H 9.475 9.475 8.827 0.648 RESID 283 (S): N 116.429 116.429 111.604 4.825 RESID 283 (S): HA 4.612 4.612 4.661 -0.049 RESID 283 (S): C 178.316 178.316 175.552 2.764 RESID 283 (S): CA 59.403 59.403 59.413 -0.010 RESID 283 (S): CB 63.466 63.466 64.779 -1.313 RESID 283 (S): H 9.715 9.715 7.727 1.988 RESID 284 (C): N 118.698 118.698 113.967 4.731 RESID 284 (C): HA 4.647 4.647 4.845 -0.198 RESID 284 (C): C 179.797 179.797 174.115 5.682 RESID 284 (C): CA 58.682 58.682 57.675 1.007 RESID 284 (C): CB 33.336 33.336 29.727 3.609 RESID 284 (C): H 8.070 8.070 7.612 0.458 RESID 285 (D): N 120.561 120.561 120.409 0.152 RESID 285 (D): HA 4.755 4.755 4.551 0.204 RESID 285 (D): C 178.127 178.127 175.342 2.785 RESID 285 (D): CA 57.283 57.283 56.005 1.278 RESID 285 (D): CB 45.137 45.137 40.008 5.129 RESID 285 (D): H 8.112 8.112 8.142 -0.030 RESID 286 (R): N 119.824 119.824 119.718 0.106 RESID 286 (R): HA 4.041 4.041 4.418 -0.377 RESID 286 (R): C 177.351 177.351 176.334 1.017 RESID 286 (R): CA 58.666 58.666 56.776 1.890 RESID 286 (R): CB 31.591 31.591 31.368 0.223 RESID 286 (R): H 8.916 8.916 7.479 1.437 RESID 287 (G): N 106.136 106.136 110.330 -4.194 RESID 287 (G): C 181.046 181.046 172.813 8.233 RESID 287 (G): CA 44.108 44.108 44.466 -0.358 RESID 287 (G): H 9.056 9.056 8.484 0.572 RESID 288 (F): N 119.000 119.000 122.980 -3.980 RESID 288 (F): HA 5.474 5.474 4.734 0.740 RESID 288 (F): C 177.169 177.169 174.834 2.335 RESID 288 (F): CA 56.048 56.048 56.709 -0.661 RESID 288 (F): CB 44.719 44.719 43.002 1.717 RESID 288 (F): H 8.705 8.705 8.794 -0.089 RESID 289 (H): N 122.062 122.062 123.554 -1.492 RESID 289 (H): HA 4.661 4.661 4.399 0.262 RESID 289 (H): C 175.027 175.027 176.677 -1.650 RESID 289 (H): CA 58.441 58.441 58.446 -0.005 RESID 289 (H): CB 30.009 30.009 30.501 -0.492 RESID 289 (H): H 8.755 8.755 8.414 0.341 RESID 290 (M): N 124.713 124.713 121.758 2.955 RESID 290 (M): HA 3.849 3.849 3.955 -0.106 RESID 290 (M): C 174.913 174.913 177.802 -2.889 RESID 290 (M): CA 61.039 61.039 60.136 0.903 RESID 290 (M): CB 32.635 32.635 32.686 -0.051 RESID 290 (M): H 8.946 8.946 8.680 0.266 RESID 291 (E): N 115.775 115.775 114.637 1.138 RESID 291 (E): HA 4.237 4.237 4.277 -0.040 RESID 291 (E): C 176.818 176.818 176.840 -0.022 RESID 291 (E): CA 58.340 58.340 58.052 0.288 RESID 291 (E): CB 28.537 28.537 29.063 -0.526 RESID 291 (E): H 9.868 9.868 8.604 1.264 RESID 292 (C): N 118.568 118.568 117.592 0.976 RESID 292 (C): HA 4.378 4.378 4.526 -0.148 RESID 292 (C): C 177.626 177.626 176.104 1.522 RESID 292 (C): CA 60.264 60.264 58.847 1.417 RESID 292 (C): CB 30.836 30.836 27.555 3.280 RESID 292 (C): H 7.795 7.795 7.710 0.085 RESID 293 (C): N 119.120 119.120 121.924 -2.804 RESID 293 (C): HA 4.213 4.213 4.484 -0.271 RESID 293 (C): C 181.398 181.398 173.489 7.909 RESID 293 (C): CA 61.151 61.151 60.597 0.554 RESID 293 (C): CB 29.148 29.148 28.786 0.362 RESID 293 (C): H 6.903 6.903 8.209 -1.306 RESID 294 (D): N 119.087 119.087 124.416 -5.329 RESID 294 (D): HA 4.904 4.904 5.048 -0.144 RESID 294 (D): CA 50.151 50.151 51.928 -1.777 RESID 294 (D): CB 43.224 43.224 42.848 0.376 RESID 294 (D): H 7.886 7.886 8.452 -0.566 RESID 295 (P): HA 5.148 5.148 4.583 0.565 RESID 295 (P): CA 62.306 62.306 61.649 0.657 RESID 295 (P): CB 32.939 32.939 31.351 1.589 RESID 296 (P): HA 4.203 4.203 4.552 -0.349 RESID 296 (P): C 176.442 176.442 176.582 -0.140 RESID 296 (P): CA 63.385 63.385 63.362 0.023 RESID 296 (P): CB 32.020 32.020 32.059 -0.039 RESID 297 (L): N 122.426 122.426 124.713 -2.287 RESID 297 (L): HA 4.633 4.633 4.511 0.122 RESID 297 (L): C 176.489 176.489 177.485 -0.996 RESID 297 (L): CA 53.747 53.747 54.779 -1.032 RESID 297 (L): CB 44.388 44.388 43.179 1.209 RESID 297 (L): H 7.748 7.748 7.940 -0.192 RESID 298 (T): HA 4.311 4.311 4.492 -0.181 RESID 298 (T): C 179.279 179.279 174.603 4.676 RESID 298 (T): CA 61.422 61.422 61.764 -0.342 RESID 298 (T): CB 69.485 69.485 69.630 -0.145 RESID 299 (R): N 119.963 119.963 119.630 0.333 RESID 299 (R): HA 4.409 4.409 4.595 -0.186 RESID 299 (R): C 178.617 178.617 174.875 3.742 RESID 299 (R): CA 54.247 54.247 54.701 -0.454 RESID 299 (R): CB 32.795 32.795 31.345 1.450 RESID 299 (R): H 7.386 7.386 7.585 -0.199 RESID 300 (M): N 123.915 123.915 120.641 3.274 RESID 300 (M): HA 4.425 4.425 4.506 -0.081 RESID 300 (M): C 178.876 178.876 174.709 4.167 RESID 300 (M): CA 53.493 53.493 53.303 0.190 RESID 300 (M): CB 31.377 31.377 31.141 0.236 RESID 300 (M): H 8.747 8.747 8.459 0.288 RESID 301 (P): HA 4.413 4.413 4.406 0.007 RESID 301 (P): C 177.053 177.053 176.519 0.534 RESID 301 (P): CA 62.852 62.852 63.009 -0.157 RESID 301 (P): CB 32.085 32.085 32.150 -0.065 RESID 302 (K): N 121.496 121.496 125.218 -3.722 RESID 302 (K): HA 4.403 4.403 4.316 0.087 RESID 302 (K): C 176.428 176.428 177.272 -0.844 RESID 302 (K): CA 55.624 55.624 56.289 -0.665 RESID 302 (K): CB 32.934 32.934 32.033 0.900 RESID 302 (K): H 8.439 8.439 8.502 -0.063 RESID 303 (G): N 110.749 110.749 112.651 -1.902 RESID 303 (G): C 180.490 180.490 173.678 6.812 RESID 303 (G): CA 44.422 44.422 44.491 -0.069 RESID 303 (G): H 8.246 8.246 8.246 -0.000 RESID 304 (M): N 120.938 120.938 121.439 -0.501 RESID 304 (M): HA 4.424 4.424 4.620 -0.196 RESID 304 (M): C 177.863 177.863 175.778 2.085 RESID 304 (M): CA 56.367 56.367 55.179 1.188 RESID 304 (M): CB 33.525 33.525 33.583 -0.058 RESID 304 (M): H 8.264 8.264 8.290 -0.026 RESID 305 (W): N 128.836 128.836 126.820 2.016 RESID 305 (W): HA 4.562 4.562 4.915 -0.353 RESID 305 (W): C 180.941 180.941 174.033 6.908 RESID 305 (W): CA 59.611 59.611 56.477 3.134 RESID 305 (W): CB 30.463 30.463 31.255 -0.792 RESID 305 (W): H 9.555 9.555 8.716 0.839 RESID 306 (I): N 126.194 126.194 125.372 0.822 RESID 306 (I): HA 4.768 4.768 4.115 0.653 RESID 306 (I): C 178.370 178.370 174.896 3.474 RESID 306 (I): CA 57.668 57.668 57.572 0.096 RESID 306 (I): CB 39.435 39.435 40.528 -1.093 RESID 306 (I): H 6.871 6.871 7.476 -0.605 RESID 307 (C): N 132.227 132.227 123.058 9.169 RESID 307 (C): HA 3.361 3.361 3.967 -0.606 RESID 307 (C): C 178.670 178.670 176.111 2.559 RESID 307 (C): CA 57.976 57.976 55.664 2.312 RESID 307 (C): CB 34.859 34.859 29.524 5.335 RESID 307 (C): H 9.208 9.208 8.016 1.192 RESID 308 (Q): N 113.729 113.729 121.158 -7.429 RESID 308 (Q): HA 3.946 3.946 3.821 0.125 RESID 308 (Q): C 177.272 177.272 177.149 0.123 RESID 308 (Q): CA 56.675 56.675 58.642 -1.968 RESID 308 (Q): CB 27.957 27.957 28.294 -0.337 RESID 308 (Q): H 7.881 7.881 8.408 -0.527 RESID 309 (I): N 124.882 124.882 117.467 7.415 RESID 309 (I): HA 3.832 3.832 3.865 -0.033 RESID 309 (I): C 175.190 175.190 177.369 -2.179 RESID 309 (I): CA 64.170 64.170 63.055 1.115 RESID 309 (I): CB 37.521 37.521 37.671 -0.150 RESID 309 (I): H 8.785 8.785 7.448 1.337 RESID 310 (C): N 124.112 124.112 118.111 6.001 RESID 310 (C): HA 3.759 3.759 4.331 -0.572 RESID 310 (C): CA 63.763 63.763 60.301 3.462 RESID 310 (C): CB 29.277 29.277 28.195 1.081 RESID 310 (C): H 8.145 8.145 7.451 0.694 RESID 311 (R): N 119.148 119.148 119.644 -0.496 RESID 311 (R): HA 4.368 4.368 4.740 -0.372 RESID 311 (R): CA 53.726 53.726 53.227 0.499 RESID 311 (R): CB 30.758 30.758 30.806 -0.048 RESID 311 (R): H 7.926 7.926 7.746 0.180 RESID 312 (P): HA 4.479 4.479 4.666 -0.187 RESID 312 (P): C 177.008 177.008 177.430 -0.422 RESID 312 (P): CA 63.475 63.475 62.432 1.043 RESID 312 (P): CB 31.987 31.987 32.690 -0.703 N HA C CA CB H RESID 208 (I): -0.085 -0.026 5.199 -0.032 1.123 -0.173 RESID 209 (C): 5.150 -0.844 0.461 0.046 2.520 0.586 RESID 210 (S): 1.157 -0.183 4.897 0.700 0.158 0.419 RESID 211 (F): 1.819 -0.250 0.245 0.944 0.318 1.258 RESID 212 (C): 1.801 0.012 1.938 1.361 3.415 0.437 RESID 213 (L): 0.296 0.116 1.225 1.616 -1.561 0.117 RESID 214 (G): 4.964 ----- 5.608 -0.306 ----- 1.524 RESID 215 (T): -6.388 0.409 -0.879 -0.364 2.234 -0.237 RESID 216 (K): 1.189 0.585 -1.362 -2.313 -0.240 0.454 RESID 217 (E): 0.316 -0.065 0.466 -0.182 0.237 0.259 RESID 218 (Q): -0.567 -0.539 7.113 0.018 1.312 -0.554 RESID 219 (N): 3.319 -0.187 -1.363 -0.205 -3.368 0.121 RESID 220 (R): -0.421 -0.010 -0.139 0.647 -0.559 -0.771 RESID 221 (E): 0.459 -0.066 2.877 -0.304 0.669 -0.458 RESID 222 (K): -3.949 -0.439 4.010 -0.744 -2.237 0.140 RESID 223 (K): 0.780 0.187 5.883 -0.027 0.856 0.103 RESID 224 (P): ----- -0.212 ----- -0.274 -0.039 ----- RESID 225 (E): 0.454 -0.360 5.672 1.218 -1.401 -0.868 RESID 226 (E): 2.079 -0.111 3.603 -0.748 -0.404 -0.110 RESID 227 (L): -5.119 0.061 -0.348 -0.200 -0.192 -0.206 RESID 228 (I): -4.525 0.191 3.198 -1.080 1.511 -0.289 RESID 229 (S): -4.174 0.657 6.600 -0.267 1.454 0.275 RESID 230 (C): 3.263 -0.328 -0.124 0.996 2.843 0.702 RESID 231 (A): 3.779 -0.264 -0.473 1.407 1.237 0.178 RESID 232 (D): 1.054 0.146 -0.190 0.713 0.137 1.204 RESID 233 (C): 3.727 -0.073 0.539 0.183 1.938 0.569 RESID 234 (G): 1.126 ----- 5.920 1.299 ----- -0.411 RESID 235 (N): 0.217 0.173 2.103 0.260 0.923 1.195 RESID 236 (S): -0.963 0.608 6.418 -0.172 0.421 0.358 RESID 237 (G): -0.208 ----- 8.195 -0.397 ----- 1.066 RESID 238 (H): 2.168 0.004 4.027 0.723 1.293 0.931 RESID 239 (P): ----- -0.101 ----- 0.831 -0.501 ----- RESID 240 (S): -1.576 -0.121 -1.798 -1.271 ----- 1.540 RESID 241 (C): 6.034 -0.278 0.407 1.518 2.811 -1.181 RESID 242 (L): 2.874 -0.533 2.659 0.541 -0.833 -0.127 RESID 243 (K): -2.900 -0.294 1.368 -0.014 -0.948 0.003 RESID 244 (F): -0.312 0.288 0.233 -2.783 -1.997 -0.633 RESID 245 (S): 3.736 -0.134 5.712 0.089 -1.069 0.010 RESID 246 (P): ----- 0.059 -2.964 0.383 -0.059 ----- RESID 247 (E): -0.273 -0.190 -4.035 1.163 -0.169 0.033 RESID 248 (L): 1.183 -0.200 -3.266 0.477 0.104 -0.032 RESID 249 (T): -1.019 0.267 1.871 -0.131 -0.518 -0.702 RESID 250 (V): -3.531 -0.227 -2.773 0.365 0.681 -0.211 RESID 251 (R): -0.993 -0.111 -5.351 0.534 -0.349 -0.118 RESID 252 (V): -4.536 -0.017 -2.926 -1.268 -0.749 0.166 RESID 253 (K): -2.020 0.056 -0.574 -0.134 0.014 -0.716 RESID 254 (A): 0.113 -0.032 0.666 0.056 0.072 -0.102 RESID 255 (L): 1.980 -0.200 3.005 -0.548 -0.756 -0.061 RESID 256 (R): ----- 0.155 3.878 -1.060 -1.098 ----- RESID 257 (W): 4.440 -0.393 4.498 2.000 -1.916 0.060 RESID 258 (Q): 0.067 0.961 6.475 -0.893 1.527 0.233 RESID 259 (C): 3.645 -0.005 1.214 -0.073 2.553 0.795 RESID 260 (I): -3.432 0.000 1.328 -0.844 -0.036 -0.149 RESID 261 (E): 3.182 -0.079 -1.557 0.411 0.043 0.143 RESID 262 (C): 4.560 -0.718 3.340 2.603 3.021 0.429 RESID 263 (K): -3.626 -0.505 1.520 -0.753 -1.251 -0.718 RESID 264 (T): 4.258 -0.154 7.640 -1.052 -0.445 0.277 RESID 265 (C): 6.144 -0.934 -0.646 0.478 2.819 0.700 RESID 266 (S): 5.342 -0.248 4.582 2.454 1.519 0.920 RESID 267 (S): 0.183 0.358 2.474 -1.684 0.498 1.136 RESID 268 (C): 3.564 -0.358 ----- 0.614 1.880 0.144 RESID 269 (R): 0.911 -0.104 4.054 0.021 0.701 -0.403 RESID 270 (D): 1.049 -0.113 1.137 0.373 -0.721 0.374 RESID 271 (Q): 3.496 -0.412 0.998 2.453 -2.632 0.371 RESID 272 (G): -0.743 ----- 3.880 0.757 ----- -0.030 RESID 273 (K): -3.144 0.608 -1.043 -2.523 0.258 -0.872 RESID 274 (N): ----- -0.099 2.520 -1.063 -0.496 ----- RESID 275 (A): 4.318 -0.299 -1.741 0.553 0.218 1.103 RESID 276 (D): -0.761 -0.134 0.748 -0.432 -0.823 0.567 RESID 277 (N): -1.296 -0.093 5.000 -0.018 -1.088 0.307 RESID 278 (M): 2.056 -0.072 4.273 -0.021 1.672 0.477 RESID 279 (L): 1.022 0.188 2.566 -0.786 1.585 0.126 RESID 280 (F): -3.835 0.774 1.721 -0.188 1.351 0.446 RESID 281 (C): 0.006 -0.051 -1.147 0.727 2.309 0.721 RESID 282 (D): 4.853 -0.050 2.004 1.874 1.339 0.648 RESID 283 (S): 4.825 -0.049 2.764 -0.010 -1.313 1.988 RESID 284 (C): 4.731 -0.198 5.682 1.007 3.609 0.458 RESID 285 (D): 0.152 0.204 2.785 1.278 5.129 -0.030 RESID 286 (R): 0.106 -0.377 1.017 1.890 0.223 1.437 RESID 287 (G): -4.194 ----- 8.233 -0.358 ----- 0.572 RESID 288 (F): -3.980 0.740 2.335 -0.661 1.717 -0.089 RESID 289 (H): -1.492 0.262 -1.650 -0.005 -0.492 0.341 RESID 290 (M): 2.955 -0.106 -2.889 0.903 -0.051 0.266 RESID 291 (E): 1.138 -0.040 -0.022 0.288 -0.526 1.264 RESID 292 (C): 0.976 -0.148 1.522 1.417 3.280 0.085 RESID 293 (C): -2.804 -0.271 7.909 0.554 0.362 -1.306 RESID 294 (D): -5.329 -0.144 ----- -1.777 0.376 -0.566 RESID 295 (P): ----- 0.565 ----- 0.657 1.589 ----- RESID 296 (P): ----- -0.349 -0.140 0.023 -0.039 ----- RESID 297 (L): -2.287 0.122 -0.996 -1.032 1.209 -0.192 RESID 298 (T): ----- -0.181 4.676 -0.342 -0.145 ----- RESID 299 (R): 0.333 -0.186 3.742 -0.454 1.450 -0.199 RESID 300 (M): 3.274 -0.081 4.167 0.190 0.236 0.288 RESID 301 (P): ----- 0.007 0.534 -0.157 -0.065 ----- RESID 302 (K): -3.722 0.087 -0.844 -0.665 0.900 -0.063 RESID 303 (G): -1.902 ----- 6.812 -0.069 ----- -0.000 RESID 304 (M): -0.501 -0.196 2.085 1.188 -0.058 -0.026 RESID 305 (W): 2.016 -0.353 6.908 3.134 -0.792 0.839 RESID 306 (I): 0.822 0.653 3.474 0.096 -1.093 -0.605 RESID 307 (C): 9.169 -0.606 2.559 2.312 5.335 1.192 RESID 308 (Q): -7.429 0.125 0.123 -1.968 -0.337 -0.527 RESID 309 (I): 7.415 -0.033 -2.179 1.115 -0.150 1.337 RESID 310 (C): 6.001 -0.572 ----- 3.462 1.081 0.694 RESID 311 (R): -0.496 -0.372 ----- 0.499 -0.048 0.180 RESID 312 (P): ----- -0.187 -0.422 1.043 -0.703 ----- DATA CS_STAT_INFO N RMS: 3.296 ppm Count: 95 Average Difference: -0.605 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 112 Average Difference: 0.051 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 3.587 ppm Count: 99 Average Difference: -1.963 +/- 3.017 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 106 Average Difference: -0.214 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.574 ppm Count: 99 Average Difference: -0.455 +/- 1.515 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 95 Average Difference: -0.219 +/- 0.634 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.496 -0.086 RESID 207 (P): C 178.375 178.375 175.827 2.548 RESID 207 (P): CA 63.767 63.767 63.046 0.721 RESID 207 (P): CB 30.886 30.886 29.684 1.202 RESID 208 (I): N 117.219 117.219 114.276 2.943 RESID 208 (I): HA 4.536 4.536 4.651 -0.115 RESID 208 (I): C 179.146 179.146 173.731 5.415 RESID 208 (I): CA 58.339 58.339 58.485 -0.146 RESID 208 (I): CB 42.331 42.331 41.654 0.678 RESID 208 (I): H 7.432 7.432 8.000 -0.568 RESID 209 (C): N 125.214 125.214 119.480 5.734 RESID 209 (C): HA 3.977 3.977 4.893 -0.916 RESID 209 (C): C 176.563 176.563 175.900 0.663 RESID 209 (C): CA 57.732 57.732 58.044 -0.312 RESID 209 (C): CB 30.994 30.994 29.001 1.993 RESID 209 (C): H 8.649 8.649 7.934 0.715 RESID 210 (S): N 125.162 125.162 121.563 3.599 RESID 210 (S): HA 4.033 4.033 4.301 -0.268 RESID 210 (S): C 179.627 179.627 174.724 4.903 RESID 210 (S): CA 61.188 61.188 60.733 0.454 RESID 210 (S): CB 63.246 63.246 63.244 0.002 RESID 210 (S): H 9.038 9.038 8.694 0.344 RESID 211 (F): N 120.857 120.857 119.259 1.598 RESID 211 (F): HA 4.402 4.402 4.644 -0.242 RESID 211 (F): C 176.944 176.944 176.534 0.410 RESID 211 (F): CA 60.438 60.438 59.355 1.083 RESID 211 (F): CB 40.057 40.057 39.971 0.085 RESID 211 (F): H 8.909 8.909 7.876 1.033 RESID 212 (C): N 116.889 116.889 114.097 2.792 RESID 212 (C): HA 4.950 4.950 4.957 -0.007 RESID 212 (C): C 177.348 177.348 175.042 2.306 RESID 212 (C): CA 58.542 58.542 57.547 0.995 RESID 212 (C): CB 32.484 32.484 29.541 2.943 RESID 212 (C): H 8.193 8.193 7.864 0.329 RESID 213 (L): N 119.860 119.860 120.325 -0.465 RESID 213 (L): HA 4.291 4.291 4.146 0.145 RESID 213 (L): C 177.769 177.769 176.524 1.245 RESID 213 (L): CA 57.071 57.071 55.417 1.654 RESID 213 (L): CB 38.065 38.065 40.261 -2.196 RESID 213 (L): H 8.078 8.078 7.969 0.109 RESID 214 (G): N 110.164 110.164 106.105 4.059 RESID 214 (G): C 179.682 179.682 173.931 5.751 RESID 214 (G): CA 43.393 43.393 44.208 -0.815 RESID 214 (G): H 9.083 9.083 7.545 1.538 RESID 215 (T): N 107.402 107.402 112.957 -5.555 RESID 215 (T): HA 4.911 4.911 4.647 0.264 RESID 215 (T): C 175.798 175.798 176.651 -0.853 RESID 215 (T): CA 60.287 60.287 60.485 -0.198 RESID 215 (T): CB 72.952 72.952 70.807 2.145 RESID 215 (T): H 7.886 7.886 8.019 -0.133 RESID 216 (K): N 120.544 120.544 119.655 0.889 RESID 216 (K): HA 4.940 4.940 4.305 0.635 RESID 216 (K): C 176.739 176.739 177.931 -1.192 RESID 216 (K): CA 57.260 57.260 59.282 -2.022 RESID 216 (K): CB 31.418 31.418 31.640 -0.222 RESID 216 (K): H 9.323 9.323 8.675 0.648 RESID 217 (E): N 117.960 117.960 117.357 0.603 RESID 217 (E): HA 4.178 4.178 4.316 -0.138 RESID 217 (E): C 177.263 177.263 176.554 0.709 RESID 217 (E): CA 57.289 57.289 56.722 0.567 RESID 217 (E): CB 30.212 30.212 29.951 0.261 RESID 217 (E): H 8.030 8.030 7.827 0.203 RESID 218 (Q): N 117.536 117.536 118.876 -1.340 RESID 218 (Q): HA 3.930 3.930 4.538 -0.608 RESID 218 (Q): C 180.738 180.738 174.020 6.718 RESID 218 (Q): CA 55.303 55.303 55.004 0.299 RESID 218 (Q): CB 32.489 32.489 31.178 1.311 RESID 218 (Q): H 7.298 7.298 7.823 -0.525 RESID 219 (N): N 124.282 124.282 121.941 2.341 RESID 219 (N): HA 4.116 4.116 4.208 -0.092 RESID 219 (N): C 175.692 175.692 176.611 -0.919 RESID 219 (N): CA 51.233 51.233 52.046 -0.813 RESID 219 (N): CB 36.346 36.346 39.008 -2.662 RESID 219 (N): H 8.693 8.693 8.679 0.014 RESID 220 (R): N 119.114 119.114 119.711 -0.597 RESID 220 (R): HA 3.984 3.984 3.945 0.039 RESID 220 (R): C 175.619 175.619 176.058 -0.439 RESID 220 (R): CA 59.703 59.703 59.311 0.392 RESID 220 (R): CB 29.998 29.998 30.362 -0.364 RESID 220 (R): H 8.074 8.074 8.600 -0.526 RESID 221 (E): N 116.768 116.768 116.509 0.259 RESID 221 (E): HA 4.330 4.330 4.421 -0.091 RESID 221 (E): C 178.806 178.806 175.715 3.091 RESID 221 (E): CA 55.302 55.302 55.580 -0.278 RESID 221 (E): CB 29.462 29.462 28.294 1.167 RESID 221 (E): H 7.479 7.479 8.000 -0.521 RESID 222 (K): N 113.528 113.528 116.591 -3.063 RESID 222 (K): HA 3.504 3.504 3.874 -0.370 RESID 222 (K): C 178.780 178.780 174.989 3.791 RESID 222 (K): CA 56.933 56.933 57.849 -0.916 RESID 222 (K): CB 28.448 28.448 30.684 -2.236 RESID 222 (K): H 8.141 8.141 7.962 0.179 RESID 223 (K): N 118.859 118.859 120.575 -1.716 RESID 223 (K): HA 4.772 4.772 4.622 0.150 RESID 223 (K): C 180.241 180.241 174.309 5.932 RESID 223 (K): CA 53.025 53.025 53.123 -0.098 RESID 223 (K): CB 33.783 33.783 34.408 -0.625 RESID 223 (K): H 7.704 7.704 7.816 -0.112 RESID 224 (P): HA 4.170 4.170 4.832 -0.662 RESID 224 (P): CA 63.143 63.143 62.691 0.452 RESID 224 (P): CB 31.879 31.879 32.166 -0.287 RESID 225 (E): N 124.417 124.417 122.735 1.682 RESID 225 (E): HA 4.099 4.099 4.494 -0.395 RESID 225 (E): C 180.423 180.423 174.116 6.307 RESID 225 (E): CA 56.664 56.664 55.983 0.681 RESID 225 (E): CB 31.525 31.525 33.427 -1.902 RESID 225 (E): H 8.153 8.153 9.067 -0.914 RESID 226 (E): N 124.253 124.253 123.767 0.486 RESID 226 (E): HA 4.095 4.095 4.331 -0.236 RESID 226 (E): C 178.924 178.924 175.832 3.092 RESID 226 (E): CA 56.785 56.785 56.193 0.592 RESID 226 (E): CB 30.105 30.105 29.857 0.248 RESID 226 (E): H 8.331 8.331 8.647 -0.316 RESID 227 (L): N 116.619 116.619 125.999 -9.380 RESID 227 (L): HA 4.407 4.407 4.069 0.338 RESID 227 (L): C 175.875 175.875 177.092 -1.217 RESID 227 (L): CA 53.774 53.774 54.575 -0.801 RESID 227 (L): CB 43.487 43.487 42.620 0.867 RESID 227 (L): H 8.134 8.134 8.516 -0.382 RESID 228 (I): N 121.137 121.137 124.151 -3.014 RESID 228 (I): HA 4.328 4.328 4.071 0.257 RESID 228 (I): C 178.208 178.208 175.298 2.910 RESID 228 (I): CA 59.563 59.563 60.926 -1.363 RESID 228 (I): CB 38.786 38.786 36.687 2.099 RESID 228 (I): H 8.532 8.532 8.577 -0.045 RESID 229 (S): N 118.669 118.669 122.236 -3.567 RESID 229 (S): HA 5.441 5.441 4.910 0.531 RESID 229 (S): C 180.829 180.829 174.362 6.467 RESID 229 (S): CA 57.125 57.125 57.251 -0.126 RESID 229 (S): CB 65.532 65.532 64.435 1.097 RESID 229 (S): H 8.551 8.551 8.209 0.342 RESID 230 (C): N 127.734 127.734 124.257 3.477 RESID 230 (C): HA 4.395 4.395 4.804 -0.409 RESID 230 (C): C 175.619 175.619 175.869 -0.250 RESID 230 (C): CA 59.416 59.416 58.427 0.989 RESID 230 (C): CB 30.642 30.642 27.917 2.725 RESID 230 (C): H 9.173 9.173 8.536 0.637 RESID 231 (A): N 134.201 134.201 131.258 2.943 RESID 231 (A): HA 4.107 4.107 4.304 -0.197 RESID 231 (A): C 176.556 176.556 177.246 -0.690 RESID 231 (A): CA 54.665 54.665 53.572 1.093 RESID 231 (A): CB 19.545 19.545 18.585 0.960 RESID 231 (A): H 9.264 9.264 9.093 0.171 RESID 232 (D): N 118.648 118.648 118.899 -0.251 RESID 232 (D): HA 4.833 4.833 4.688 0.145 RESID 232 (D): C 176.623 176.623 177.004 -0.381 RESID 232 (D): CA 56.777 56.777 54.949 1.828 RESID 232 (D): CB 43.468 43.468 42.596 0.872 RESID 232 (D): H 8.878 8.878 8.088 0.790 RESID 233 (C): N 119.116 119.116 115.567 3.549 RESID 233 (C): HA 4.907 4.907 5.022 -0.115 RESID 233 (C): C 176.778 176.778 176.339 0.439 RESID 233 (C): CA 59.007 59.007 58.895 0.112 RESID 233 (C): CB 32.707 32.707 30.669 2.038 RESID 233 (C): H 8.462 8.462 7.822 0.640 RESID 234 (G): N 111.890 111.890 110.632 1.258 RESID 234 (G): C 180.408 180.408 173.726 6.682 RESID 234 (G): CA 46.126 46.126 44.822 1.304 RESID 234 (G): H 7.611 7.611 7.991 -0.380 RESID 235 (N): N 122.613 122.613 121.398 1.215 RESID 235 (N): HA 4.658 4.658 4.475 0.183 RESID 235 (N): C 177.177 177.177 174.872 2.305 RESID 235 (N): CA 54.845 54.845 54.573 0.272 RESID 235 (N): CB 39.021 39.021 38.357 0.664 RESID 235 (N): H 9.045 9.045 7.839 1.206 RESID 236 (S): N 118.377 118.377 118.478 -0.101 RESID 236 (S): HA 6.012 6.012 5.362 0.649 RESID 236 (S): C 180.053 180.053 173.520 6.533 RESID 236 (S): CA 57.368 57.368 56.866 0.502 RESID 236 (S): CB 66.815 66.815 65.875 0.940 RESID 236 (S): H 8.878 8.878 8.590 0.288 RESID 237 (G): N 106.459 106.459 107.707 -1.248 RESID 237 (G): C 180.702 180.702 172.466 8.236 RESID 237 (G): CA 44.835 44.835 45.146 -0.311 RESID 237 (G): H 8.899 8.899 7.748 1.151 RESID 238 (H): N 124.158 124.158 121.949 2.209 RESID 238 (H): HA 4.979 4.979 4.617 0.362 RESID 238 (H): C 178.842 178.842 174.737 4.105 RESID 238 (H): CA 56.387 56.387 56.197 0.190 RESID 238 (H): CB 30.567 30.567 29.282 1.285 RESID 238 (H): H 8.758 8.758 7.789 0.969 RESID 239 (P): HA 3.645 3.645 3.763 -0.118 RESID 239 (P): CA 66.598 66.598 66.074 0.524 RESID 239 (P): CB 31.311 31.311 31.906 -0.595 RESID 240 (S): N 112.141 112.141 113.703 -1.562 RESID 240 (S): HA 4.080 4.080 4.236 -0.156 RESID 240 (S): C 174.410 174.410 176.436 -2.026 RESID 240 (S): CA 61.053 61.053 61.280 -0.227 RESID 240 (S): H 9.455 9.455 8.383 1.072 RESID 241 (C): N 125.662 125.662 120.107 5.555 RESID 241 (C): HA 3.916 3.916 4.155 -0.239 RESID 241 (C): C 177.170 177.170 176.507 0.663 RESID 241 (C): CA 63.436 63.436 61.983 1.453 RESID 241 (C): CB 29.452 29.452 26.791 2.661 RESID 241 (C): H 7.098 7.098 8.286 -1.188 RESID 242 (L): N 119.600 119.600 116.519 3.081 RESID 242 (L): HA 3.254 3.254 3.904 -0.650 RESID 242 (L): C 178.690 178.690 175.987 2.703 RESID 242 (L): CA 55.586 55.586 55.086 0.500 RESID 242 (L): CB 41.140 41.140 42.067 -0.927 RESID 242 (L): H 7.540 7.540 7.806 -0.266 RESID 243 (K): N 111.997 111.997 115.072 -3.075 RESID 243 (K): HA 3.681 3.681 3.985 -0.304 RESID 243 (K): C 177.204 177.204 175.651 1.553 RESID 243 (K): CA 56.885 56.885 56.898 -0.013 RESID 243 (K): CB 28.150 28.150 29.124 -0.974 RESID 243 (K): H 7.341 7.341 7.241 0.100 RESID 244 (F): N 118.379 118.379 119.237 -0.858 RESID 244 (F): HA 4.912 4.912 4.580 0.332 RESID 244 (F): C 176.599 176.599 175.779 0.820 RESID 244 (F): CA 53.419 53.419 56.463 -3.044 RESID 244 (F): CB 38.367 38.367 40.220 -1.853 RESID 244 (F): H 7.799 7.799 8.516 -0.717 RESID 245 (S): N 120.314 120.314 117.871 2.443 RESID 245 (S): HA 4.694 4.694 4.767 -0.073 RESID 245 (S): C 179.449 179.449 174.226 5.223 RESID 245 (S): CA 56.382 56.382 55.950 0.432 RESID 245 (S): CB 62.474 62.474 64.260 -1.786 RESID 245 (S): H 8.507 8.507 8.668 -0.161 RESID 246 (P): HA 4.237 4.237 4.172 0.065 RESID 246 (P): C 175.720 175.720 178.676 -2.956 RESID 246 (P): CA 66.068 66.068 65.985 0.083 RESID 246 (P): CB 31.676 31.676 31.845 -0.169 RESID 247 (E): N 116.661 116.661 118.310 -1.649 RESID 247 (E): HA 3.947 3.947 4.070 -0.123 RESID 247 (E): C 174.525 174.525 178.663 -4.138 RESID 247 (E): CA 60.126 60.126 59.394 0.732 RESID 247 (E): CB 28.702 28.702 29.187 -0.485 RESID 247 (E): H 8.670 8.670 8.530 0.140 RESID 248 (L): N 123.718 123.718 120.560 3.158 RESID 248 (L): HA 4.034 4.034 4.510 -0.476 RESID 248 (L): C 175.452 175.452 179.027 -3.575 RESID 248 (L): CA 57.924 57.924 57.519 0.405 RESID 248 (L): CB 41.611 41.611 41.456 0.155 RESID 248 (L): H 7.775 7.775 8.012 -0.237 RESID 249 (T): N 115.509 115.509 116.783 -1.274 RESID 249 (T): HA 4.284 4.284 4.046 0.238 RESID 249 (T): C 178.469 178.469 176.926 1.543 RESID 249 (T): CA 68.032 68.032 67.942 0.090 RESID 249 (T): CB 67.965 67.965 68.448 -0.483 RESID 249 (T): H 8.117 8.117 8.709 -0.592 RESID 250 (V): N 117.059 117.059 121.012 -3.953 RESID 250 (V): HA 3.495 3.495 3.696 -0.201 RESID 250 (V): C 175.032 175.032 177.672 -2.640 RESID 250 (V): CA 66.232 66.232 66.517 -0.285 RESID 250 (V): CB 31.938 31.938 31.638 0.300 RESID 250 (V): H 7.192 7.192 7.527 -0.335 RESID 251 (R): N 119.052 119.052 120.072 -1.020 RESID 251 (R): HA 4.032 4.032 4.146 -0.114 RESID 251 (R): C 173.623 173.623 178.919 -5.296 RESID 251 (R): CA 59.080 59.080 58.656 0.425 RESID 251 (R): CB 29.660 29.660 29.984 -0.324 RESID 251 (R): H 7.274 7.274 7.805 -0.531 RESID 252 (V): N 115.485 115.485 119.357 -3.872 RESID 252 (V): HA 3.788 3.788 3.843 -0.055 RESID 252 (V): C 175.012 175.012 177.822 -2.810 RESID 252 (V): CA 65.351 65.351 66.070 -0.719 RESID 252 (V): CB 31.125 31.125 31.748 -0.623 RESID 252 (V): H 8.594 8.594 8.497 0.097 RESID 253 (K): N 118.099 118.099 119.885 -1.786 RESID 253 (K): HA 4.053 4.053 4.026 0.027 RESID 253 (K): C 176.505 176.505 176.945 -0.440 RESID 253 (K): CA 58.822 58.822 58.733 0.089 RESID 253 (K): CB 32.331 32.331 32.350 -0.019 RESID 253 (K): H 7.561 7.561 7.860 -0.299 RESID 254 (A): N 119.885 119.885 120.752 -0.867 RESID 254 (A): HA 4.564 4.564 4.522 0.042 RESID 254 (A): C 177.019 177.019 176.273 0.746 RESID 254 (A): CA 51.498 51.498 51.620 -0.122 RESID 254 (A): CB 19.538 19.538 19.185 0.353 RESID 254 (A): H 7.312 7.312 7.507 -0.195 RESID 255 (L): N 119.729 119.729 117.680 2.049 RESID 255 (L): HA 4.700 4.700 4.966 -0.266 RESID 255 (L): C 177.988 177.988 175.060 2.928 RESID 255 (L): CA 53.270 53.270 53.761 -0.491 RESID 255 (L): CB 44.412 44.412 45.424 -1.012 RESID 255 (L): H 7.573 7.573 7.768 -0.195 RESID 256 (R): HA 4.452 4.452 4.299 0.153 RESID 256 (R): C 178.852 178.852 175.133 3.719 RESID 256 (R): CA 55.286 55.286 56.413 -1.127 RESID 256 (R): CB 28.297 28.297 29.199 -0.902 RESID 257 (W): N 131.839 131.839 127.798 4.041 RESID 257 (W): HA 4.428 4.428 4.828 -0.400 RESID 257 (W): C 179.085 179.085 174.627 4.458 RESID 257 (W): CA 59.359 59.359 57.329 2.030 RESID 257 (W): CB 29.381 29.381 31.240 -1.859 RESID 257 (W): H 8.516 8.516 8.396 0.120 RESID 258 (Q): N 124.273 124.273 124.990 -0.717 RESID 258 (Q): HA 5.153 5.153 4.217 0.936 RESID 258 (Q): C 180.123 180.123 173.908 6.215 RESID 258 (Q): CA 52.232 52.232 53.495 -1.263 RESID 258 (Q): CB 33.268 33.268 31.640 1.628 RESID 258 (Q): H 7.617 7.617 7.574 0.043 RESID 259 (C): N 121.865 121.865 119.638 2.227 RESID 259 (C): HA 3.856 3.856 3.771 0.085 RESID 259 (C): C 177.759 177.759 176.384 1.375 RESID 259 (C): CA 57.285 57.285 57.396 -0.111 RESID 259 (C): CB 30.907 30.907 28.373 2.534 RESID 259 (C): H 8.867 8.867 7.904 0.963 RESID 260 (I): N 116.777 116.777 119.129 -2.352 RESID 260 (I): HA 3.658 3.658 3.561 0.097 RESID 260 (I): C 177.086 177.086 175.595 1.491 RESID 260 (I): CA 63.631 63.631 64.338 -0.707 RESID 260 (I): CB 38.314 38.314 38.252 0.062 RESID 260 (I): H 8.394 8.394 8.502 -0.108 RESID 261 (E): N 120.777 120.777 118.039 2.738 RESID 261 (E): HA 4.091 4.091 4.229 -0.138 RESID 261 (E): C 175.124 175.124 176.999 -1.875 RESID 261 (E): CA 58.624 58.624 57.435 1.189 RESID 261 (E): CB 29.914 29.914 29.664 0.250 RESID 261 (E): H 8.004 8.004 7.978 0.026 RESID 262 (C): N 121.331 121.331 117.191 4.140 RESID 262 (C): HA 3.894 3.894 4.415 -0.521 RESID 262 (C): C 178.151 178.151 175.046 3.105 RESID 262 (C): CA 61.122 61.122 58.351 2.771 RESID 262 (C): CB 31.166 31.166 28.458 2.708 RESID 262 (C): H 7.709 7.709 7.523 0.186 RESID 263 (K): N 118.419 118.419 122.115 -3.696 RESID 263 (K): HA 3.388 3.388 3.877 -0.489 RESID 263 (K): C 177.499 177.499 176.069 1.430 RESID 263 (K): CA 57.211 57.211 57.757 -0.546 RESID 263 (K): CB 31.819 31.819 33.061 -1.242 RESID 263 (K): H 7.389 7.389 8.320 -0.931 RESID 264 (T): N 117.564 117.564 114.261 3.303 RESID 264 (T): HA 4.389 4.389 4.441 -0.052 RESID 264 (T): C 180.560 180.560 173.372 7.188 RESID 264 (T): CA 58.624 58.624 59.721 -1.097 RESID 264 (T): CB 71.649 71.649 71.782 -0.133 RESID 264 (T): H 7.894 7.894 7.466 0.428 RESID 265 (C): N 125.216 125.216 121.044 4.172 RESID 265 (C): HA 3.909 3.909 4.619 -0.710 RESID 265 (C): C 175.325 175.325 175.765 -0.440 RESID 265 (C): CA 58.449 58.449 59.159 -0.710 RESID 265 (C): CB 30.989 30.989 27.579 3.410 RESID 265 (C): H 8.658 8.658 8.624 0.034 RESID 266 (S): N 125.110 125.110 120.768 4.342 RESID 266 (S): HA 4.088 4.088 4.331 -0.243 RESID 266 (S): C 179.926 179.926 175.090 4.836 RESID 266 (S): CA 62.317 62.317 59.492 2.825 RESID 266 (S): CB 64.532 64.532 63.502 1.030 RESID 266 (S): H 8.606 8.606 7.603 1.003 RESID 267 (S): N 117.213 117.213 116.256 0.957 RESID 267 (S): HA 4.789 4.789 4.444 0.345 RESID 267 (S): C 178.673 178.673 175.924 2.749 RESID 267 (S): CA 59.413 59.413 60.715 -1.302 RESID 267 (S): CB 64.262 64.262 63.882 0.380 RESID 267 (S): H 8.711 8.711 7.412 1.299 RESID 268 (C): N 119.141 119.141 115.198 3.943 RESID 268 (C): HA 4.379 4.379 4.695 -0.316 RESID 268 (C): CA 59.273 59.273 58.127 1.145 RESID 268 (C): CB 30.931 30.931 29.166 1.765 RESID 268 (C): H 8.218 8.218 7.943 0.275 RESID 269 (R): N 120.652 120.652 121.758 -1.106 RESID 269 (R): HA 4.103 4.103 4.139 -0.036 RESID 269 (R): C 178.452 178.452 175.205 3.247 RESID 269 (R): CA 56.760 56.760 57.321 -0.561 RESID 269 (R): CB 27.905 27.905 27.543 0.362 RESID 269 (R): H 7.933 7.933 8.091 -0.158 RESID 270 (D): N 120.976 120.976 119.246 1.730 RESID 270 (D): HA 4.778 4.778 4.684 0.094 RESID 270 (D): C 176.416 176.416 175.651 0.765 RESID 270 (D): CA 54.013 54.013 54.041 -0.028 RESID 270 (D): CB 42.466 42.466 43.008 -0.541 RESID 270 (D): H 8.327 8.327 8.574 -0.247 RESID 271 (Q): N 123.917 123.917 116.969 6.948 RESID 271 (Q): HA 4.241 4.241 4.200 0.041 RESID 271 (Q): C 176.734 176.734 175.253 1.481 RESID 271 (Q): CA 56.684 56.684 57.284 -0.600 RESID 271 (Q): CB 29.126 29.126 28.468 0.658 RESID 271 (Q): H 8.799 8.799 8.544 0.255 RESID 272 (G): N 108.773 108.773 106.257 2.516 RESID 272 (G): C 179.239 179.239 175.028 4.211 RESID 272 (G): CA 45.611 45.611 44.692 0.919 RESID 272 (G): H 8.668 8.668 8.480 0.188 RESID 273 (K): N 120.537 120.537 122.931 -2.394 RESID 273 (K): HA 4.752 4.752 4.038 0.714 RESID 273 (K): C 177.129 177.129 178.382 -1.253 RESID 273 (K): CA 55.910 55.910 58.798 -2.888 RESID 273 (K): CB 32.762 32.762 32.263 0.499 RESID 273 (K): H 7.737 7.737 8.611 -0.874 RESID 274 (N): HA 4.554 4.554 4.590 -0.036 RESID 274 (N): C 178.244 178.244 177.358 0.886 RESID 274 (N): CA 53.598 53.598 55.428 -1.830 RESID 274 (N): CB 38.361 38.361 37.964 0.397 RESID 275 (A): N 125.026 125.026 121.356 3.670 RESID 275 (A): HA 4.346 4.346 4.239 0.107 RESID 275 (A): C 175.867 175.867 179.713 -3.846 RESID 275 (A): CA 52.631 52.631 54.672 -2.041 RESID 275 (A): CB 18.932 18.932 18.263 0.669 RESID 275 (A): H 8.436 8.436 8.342 0.094 RESID 276 (D): N 119.041 119.041 118.069 0.972 RESID 276 (D): HA 4.486 4.486 4.508 -0.022 RESID 276 (D): C 177.148 177.148 176.888 0.260 RESID 276 (D): CA 55.237 55.237 56.295 -1.058 RESID 276 (D): CB 40.461 40.461 40.770 -0.309 RESID 276 (D): H 8.329 8.329 7.808 0.521 RESID 277 (N): N 116.150 116.150 116.614 -0.464 RESID 277 (N): HA 4.708 4.708 4.826 -0.118 RESID 277 (N): C 179.306 179.306 174.572 4.734 RESID 277 (N): CA 52.664 52.664 52.478 0.186 RESID 277 (N): CB 38.477 38.477 39.442 -0.965 RESID 277 (N): H 8.300 8.300 7.655 0.645 RESID 278 (M): N 119.303 119.303 116.731 2.572 RESID 278 (M): HA 4.386 4.386 4.284 0.102 RESID 278 (M): C 179.724 179.724 175.185 4.539 RESID 278 (M): CA 55.470 55.470 56.168 -0.698 RESID 278 (M): CB 34.682 34.682 33.412 1.270 RESID 278 (M): H 7.618 7.618 7.529 0.089 RESID 279 (L): N 125.212 125.212 121.069 4.143 RESID 279 (L): HA 4.102 4.102 4.148 -0.046 RESID 279 (L): C 178.970 178.970 175.716 3.254 RESID 279 (L): CA 53.491 53.491 53.406 0.085 RESID 279 (L): CB 43.629 43.629 42.195 1.434 RESID 279 (L): H 8.360 8.360 8.343 0.017 RESID 280 (F): N 117.908 117.908 121.657 -3.749 RESID 280 (F): HA 5.669 5.669 4.727 0.942 RESID 280 (F): C 177.956 177.956 175.833 2.123 RESID 280 (F): CA 55.228 55.228 55.539 -0.311 RESID 280 (F): CB 40.577 40.577 39.185 1.392 RESID 280 (F): H 8.196 8.196 8.003 0.193 RESID 281 (C): N 125.155 125.155 125.624 -0.469 RESID 281 (C): HA 4.776 4.776 4.931 -0.155 RESID 281 (C): C 174.789 174.789 175.655 -0.866 RESID 281 (C): CA 59.909 59.909 59.015 0.894 RESID 281 (C): CB 31.958 31.958 28.948 3.010 RESID 281 (C): H 9.346 9.346 8.708 0.638 RESID 282 (D): N 131.735 131.735 126.955 4.780 RESID 282 (D): HA 4.620 4.620 4.570 0.050 RESID 282 (D): C 178.276 178.276 176.681 1.595 RESID 282 (D): CA 57.913 57.913 56.174 1.739 RESID 282 (D): CB 42.929 42.929 41.501 1.428 RESID 282 (D): H 9.475 9.475 8.875 0.600 RESID 283 (S): N 116.429 116.429 112.917 3.512 RESID 283 (S): HA 4.612 4.612 4.531 0.081 RESID 283 (S): C 178.316 178.316 174.689 3.627 RESID 283 (S): CA 59.403 59.403 61.100 -1.697 RESID 283 (S): CB 63.466 63.466 65.190 -1.724 RESID 283 (S): H 9.715 9.715 7.790 1.925 RESID 284 (C): N 118.698 118.698 112.719 5.979 RESID 284 (C): HA 4.647 4.647 4.860 -0.213 RESID 284 (C): C 179.797 179.797 174.145 5.652 RESID 284 (C): CA 58.682 58.682 57.216 1.466 RESID 284 (C): CB 33.336 33.336 29.686 3.650 RESID 284 (C): H 8.070 8.070 7.580 0.490 RESID 285 (D): N 120.561 120.561 120.015 0.546 RESID 285 (D): HA 4.755 4.755 4.539 0.216 RESID 285 (D): C 178.127 178.127 175.171 2.956 RESID 285 (D): CA 57.283 57.283 55.839 1.444 RESID 285 (D): CB 45.137 45.137 40.229 4.908 RESID 285 (D): H 8.112 8.112 8.393 -0.281 RESID 286 (R): N 119.824 119.824 119.098 0.726 RESID 286 (R): HA 4.041 4.041 4.509 -0.468 RESID 286 (R): C 177.351 177.351 176.365 0.986 RESID 286 (R): CA 58.666 58.666 56.212 2.454 RESID 286 (R): CB 31.591 31.591 31.569 0.022 RESID 286 (R): H 8.916 8.916 7.511 1.405 RESID 287 (G): N 106.136 106.136 110.510 -4.374 RESID 287 (G): C 181.046 181.046 172.901 8.145 RESID 287 (G): CA 44.108 44.108 44.607 -0.499 RESID 287 (G): H 9.056 9.056 8.495 0.561 RESID 288 (F): N 119.000 119.000 122.434 -3.434 RESID 288 (F): HA 5.474 5.474 4.711 0.763 RESID 288 (F): C 177.169 177.169 174.963 2.206 RESID 288 (F): CA 56.048 56.048 56.797 -0.749 RESID 288 (F): CB 44.719 44.719 43.071 1.648 RESID 288 (F): H 8.705 8.705 8.624 0.081 RESID 289 (H): N 122.062 122.062 123.895 -1.833 RESID 289 (H): HA 4.661 4.661 4.449 0.212 RESID 289 (H): C 175.027 175.027 176.777 -1.750 RESID 289 (H): CA 58.441 58.441 57.615 0.826 RESID 289 (H): CB 30.009 30.009 30.681 -0.672 RESID 289 (H): H 8.755 8.755 8.506 0.249 RESID 290 (M): N 124.713 124.713 121.513 3.200 RESID 290 (M): HA 3.849 3.849 3.918 -0.069 RESID 290 (M): C 174.913 174.913 177.940 -3.027 RESID 290 (M): CA 61.039 61.039 60.203 0.837 RESID 290 (M): CB 32.635 32.635 32.814 -0.179 RESID 290 (M): H 8.946 8.946 8.918 0.028 RESID 291 (E): N 115.775 115.775 116.498 -0.723 RESID 291 (E): HA 4.237 4.237 4.275 -0.038 RESID 291 (E): C 176.818 176.818 177.562 -0.744 RESID 291 (E): CA 58.340 58.340 58.343 -0.003 RESID 291 (E): CB 28.537 28.537 29.437 -0.900 RESID 291 (E): H 9.868 9.868 8.799 1.069 RESID 292 (C): N 118.568 118.568 118.528 0.040 RESID 292 (C): HA 4.378 4.378 4.513 -0.135 RESID 292 (C): C 177.626 177.626 175.384 2.242 RESID 292 (C): CA 60.264 60.264 59.444 0.820 RESID 292 (C): CB 30.836 30.836 27.055 3.781 RESID 292 (C): H 7.795 7.795 7.539 0.256 RESID 293 (C): N 119.120 119.120 119.853 -0.733 RESID 293 (C): HA 4.213 4.213 4.333 -0.120 RESID 293 (C): C 181.398 181.398 173.341 8.057 RESID 293 (C): CA 61.151 61.151 61.278 -0.127 RESID 293 (C): CB 29.148 29.148 28.367 0.781 RESID 293 (C): H 6.903 6.903 8.005 -1.102 RESID 294 (D): N 119.087 119.087 125.987 -6.900 RESID 294 (D): HA 4.904 4.904 4.985 -0.081 RESID 294 (D): CA 50.151 50.151 51.177 -1.026 RESID 294 (D): CB 43.224 43.224 43.722 -0.498 RESID 294 (D): H 7.886 7.886 8.351 -0.465 RESID 295 (P): HA 5.148 5.148 4.717 0.431 RESID 295 (P): CA 62.306 62.306 61.454 0.852 RESID 295 (P): CB 32.939 32.939 30.915 2.024 RESID 296 (P): HA 4.203 4.203 4.443 -0.240 RESID 296 (P): C 176.442 176.442 176.756 -0.314 RESID 296 (P): CA 63.385 63.385 63.361 0.024 RESID 296 (P): CB 32.020 32.020 32.284 -0.264 RESID 297 (L): N 122.426 122.426 124.063 -1.637 RESID 297 (L): HA 4.633 4.633 4.400 0.233 RESID 297 (L): C 176.489 176.489 177.868 -1.379 RESID 297 (L): CA 53.747 53.747 55.180 -1.433 RESID 297 (L): CB 44.388 44.388 42.706 1.682 RESID 297 (L): H 7.748 7.748 8.251 -0.503 RESID 298 (T): HA 4.311 4.311 4.389 -0.078 RESID 298 (T): C 179.279 179.279 174.129 5.150 RESID 298 (T): CA 61.422 61.422 62.549 -1.127 RESID 298 (T): CB 69.485 69.485 69.789 -0.304 RESID 299 (R): N 119.963 119.963 119.965 -0.002 RESID 299 (R): HA 4.409 4.409 4.607 -0.198 RESID 299 (R): C 178.617 178.617 174.190 4.427 RESID 299 (R): CA 54.247 54.247 54.784 -0.537 RESID 299 (R): CB 32.795 32.795 31.667 1.128 RESID 299 (R): H 7.386 7.386 7.478 -0.091 RESID 300 (M): N 123.915 123.915 119.050 4.865 RESID 300 (M): HA 4.425 4.425 4.579 -0.154 RESID 300 (M): C 178.876 178.876 174.880 3.996 RESID 300 (M): CA 53.493 53.493 54.494 -1.001 RESID 300 (M): CB 31.377 31.377 31.566 -0.189 RESID 300 (M): H 8.747 8.747 8.481 0.266 RESID 301 (P): HA 4.413 4.413 4.463 -0.050 RESID 301 (P): C 177.053 177.053 176.570 0.483 RESID 301 (P): CA 62.852 62.852 63.237 -0.385 RESID 301 (P): CB 32.085 32.085 32.074 0.011 RESID 302 (K): N 121.496 121.496 126.313 -4.817 RESID 302 (K): HA 4.403 4.403 4.288 0.115 RESID 302 (K): C 176.428 176.428 177.232 -0.804 RESID 302 (K): CA 55.624 55.624 56.166 -0.542 RESID 302 (K): CB 32.934 32.934 32.346 0.588 RESID 302 (K): H 8.439 8.439 8.436 0.003 RESID 303 (G): N 110.749 110.749 113.989 -3.240 RESID 303 (G): C 180.490 180.490 173.880 6.610 RESID 303 (G): CA 44.422 44.422 44.646 -0.224 RESID 303 (G): H 8.246 8.246 8.081 0.165 RESID 304 (M): N 120.938 120.938 121.527 -0.589 RESID 304 (M): HA 4.424 4.424 4.758 -0.334 RESID 304 (M): C 177.863 177.863 175.611 2.252 RESID 304 (M): CA 56.367 56.367 55.170 1.197 RESID 304 (M): CB 33.525 33.525 33.722 -0.197 RESID 304 (M): H 8.264 8.264 8.273 -0.009 RESID 305 (W): N 128.836 128.836 126.164 2.672 RESID 305 (W): HA 4.562 4.562 4.883 -0.321 RESID 305 (W): C 180.941 180.941 174.008 6.933 RESID 305 (W): CA 59.611 59.611 56.326 3.285 RESID 305 (W): CB 30.463 30.463 31.351 -0.888 RESID 305 (W): H 9.555 9.555 8.556 0.999 RESID 306 (I): N 126.194 126.194 125.714 0.480 RESID 306 (I): HA 4.768 4.768 4.052 0.716 RESID 306 (I): C 178.370 178.370 174.862 3.508 RESID 306 (I): CA 57.668 57.668 57.591 0.077 RESID 306 (I): CB 39.435 39.435 40.203 -0.768 RESID 306 (I): H 6.871 6.871 7.598 -0.727 RESID 307 (C): N 132.227 132.227 123.915 8.312 RESID 307 (C): HA 3.361 3.361 3.839 -0.478 RESID 307 (C): C 178.670 178.670 175.661 3.009 RESID 307 (C): CA 57.976 57.976 56.607 1.369 RESID 307 (C): CB 34.859 34.859 29.417 5.442 RESID 307 (C): H 9.208 9.208 7.887 1.321 RESID 308 (Q): N 113.729 113.729 122.170 -8.441 RESID 308 (Q): HA 3.946 3.946 4.037 -0.091 RESID 308 (Q): C 177.272 177.272 176.332 0.940 RESID 308 (Q): CA 56.675 56.675 58.417 -1.742 RESID 308 (Q): CB 27.957 27.957 28.053 -0.096 RESID 308 (Q): H 7.881 7.881 8.607 -0.726 RESID 309 (I): N 124.882 124.882 117.360 7.522 RESID 309 (I): HA 3.832 3.832 3.934 -0.102 RESID 309 (I): C 175.190 175.190 176.641 -1.451 RESID 309 (I): CA 64.170 64.170 62.993 1.177 RESID 309 (I): CB 37.521 37.521 38.131 -0.610 RESID 309 (I): H 8.785 8.785 7.511 1.274 RESID 310 (C): N 124.112 124.112 116.013 8.099 RESID 310 (C): HA 3.759 3.759 4.482 -0.723 RESID 310 (C): CA 63.763 63.763 58.742 5.021 RESID 310 (C): CB 29.277 29.277 28.553 0.724 RESID 310 (C): H 8.145 8.145 7.321 0.824 RESID 311 (R): N 119.148 119.148 120.289 -1.141 RESID 311 (R): HA 4.368 4.368 4.712 -0.344 RESID 311 (R): CA 53.726 53.726 53.983 -0.257 RESID 311 (R): CB 30.758 30.758 32.032 -1.274 RESID 311 (R): H 7.926 7.926 8.249 -0.323 RESID 312 (P): HA 4.479 4.479 4.491 -0.012 RESID 312 (P): C 177.008 177.008 176.943 0.065 RESID 312 (P): CA 63.475 63.475 62.646 0.829 RESID 312 (P): CB 31.987 31.987 32.317 -0.330 N HA C CA CB H RESID 208 (I): 2.943 -0.115 5.415 -0.146 0.678 -0.568 RESID 209 (C): 5.734 -0.916 0.663 -0.312 1.993 0.715 RESID 210 (S): 3.599 -0.268 4.903 0.454 0.002 0.344 RESID 211 (F): 1.598 -0.242 0.410 1.083 0.085 1.033 RESID 212 (C): 2.792 -0.007 2.306 0.995 2.943 0.329 RESID 213 (L): -0.465 0.145 1.245 1.654 -2.196 0.109 RESID 214 (G): 4.059 ----- 5.751 -0.815 ----- 1.538 RESID 215 (T): -5.555 0.264 -0.853 -0.198 2.145 -0.133 RESID 216 (K): 0.889 0.635 -1.192 -2.022 -0.222 0.648 RESID 217 (E): 0.603 -0.138 0.709 0.567 0.261 0.203 RESID 218 (Q): -1.340 -0.608 6.718 0.299 1.311 -0.525 RESID 219 (N): 2.341 -0.092 -0.919 -0.813 -2.662 0.014 RESID 220 (R): -0.597 0.039 -0.439 0.392 -0.364 -0.526 RESID 221 (E): 0.259 -0.091 3.091 -0.278 1.167 -0.521 RESID 222 (K): -3.063 -0.370 3.791 -0.916 -2.236 0.179 RESID 223 (K): -1.716 0.150 5.932 -0.098 -0.625 -0.112 RESID 224 (P): ----- -0.662 ----- 0.452 -0.287 ----- RESID 225 (E): 1.682 -0.395 6.307 0.681 -1.902 -0.914 RESID 226 (E): 0.486 -0.236 3.092 0.592 0.248 -0.316 RESID 227 (L): -9.380 0.338 -1.217 -0.801 0.867 -0.382 RESID 228 (I): -3.014 0.257 2.910 -1.363 2.099 -0.045 RESID 229 (S): -3.567 0.531 6.467 -0.126 1.097 0.342 RESID 230 (C): 3.477 -0.409 -0.250 0.989 2.725 0.637 RESID 231 (A): 2.943 -0.197 -0.690 1.093 0.960 0.171 RESID 232 (D): -0.251 0.145 -0.381 1.828 0.872 0.790 RESID 233 (C): 3.549 -0.115 0.439 0.112 2.038 0.640 RESID 234 (G): 1.258 ----- 6.682 1.304 ----- -0.380 RESID 235 (N): 1.215 0.183 2.305 0.272 0.664 1.206 RESID 236 (S): -0.101 0.649 6.533 0.502 0.940 0.288 RESID 237 (G): -1.248 ----- 8.236 -0.311 ----- 1.151 RESID 238 (H): 2.209 0.362 4.105 0.190 1.285 0.969 RESID 239 (P): ----- -0.118 ----- 0.524 -0.595 ----- RESID 240 (S): -1.562 -0.156 -2.026 -0.227 ----- 1.072 RESID 241 (C): 5.555 -0.239 0.663 1.453 2.661 -1.188 RESID 242 (L): 3.081 -0.650 2.703 0.500 -0.927 -0.266 RESID 243 (K): -3.075 -0.304 1.553 -0.013 -0.974 0.100 RESID 244 (F): -0.858 0.332 0.820 -3.044 -1.853 -0.717 RESID 245 (S): 2.443 -0.073 5.223 0.432 -1.786 -0.161 RESID 246 (P): ----- 0.065 -2.956 0.083 -0.169 ----- RESID 247 (E): -1.649 -0.123 -4.138 0.732 -0.485 0.140 RESID 248 (L): 3.158 -0.476 -3.575 0.405 0.155 -0.237 RESID 249 (T): -1.274 0.238 1.543 0.090 -0.483 -0.592 RESID 250 (V): -3.953 -0.201 -2.640 -0.285 0.300 -0.335 RESID 251 (R): -1.020 -0.114 -5.296 0.425 -0.324 -0.531 RESID 252 (V): -3.872 -0.055 -2.810 -0.719 -0.623 0.097 RESID 253 (K): -1.786 0.027 -0.440 0.089 -0.019 -0.299 RESID 254 (A): -0.867 0.042 0.746 -0.122 0.353 -0.195 RESID 255 (L): 2.049 -0.266 2.928 -0.491 -1.012 -0.195 RESID 256 (R): ----- 0.153 3.719 -1.127 -0.902 ----- RESID 257 (W): 4.041 -0.400 4.458 2.030 -1.859 0.120 RESID 258 (Q): -0.717 0.936 6.215 -1.263 1.628 0.043 RESID 259 (C): 2.227 0.085 1.375 -0.111 2.534 0.963 RESID 260 (I): -2.352 0.097 1.491 -0.707 0.062 -0.108 RESID 261 (E): 2.738 -0.138 -1.875 1.189 0.250 0.026 RESID 262 (C): 4.140 -0.521 3.105 2.771 2.708 0.186 RESID 263 (K): -3.696 -0.489 1.430 -0.546 -1.242 -0.931 RESID 264 (T): 3.303 -0.052 7.188 -1.097 -0.133 0.428 RESID 265 (C): 4.172 -0.710 -0.440 -0.710 3.410 0.034 RESID 266 (S): 4.342 -0.243 4.836 2.825 1.030 1.003 RESID 267 (S): 0.957 0.345 2.749 -1.302 0.380 1.299 RESID 268 (C): 3.943 -0.316 ----- 1.145 1.765 0.275 RESID 269 (R): -1.106 -0.036 3.247 -0.561 0.362 -0.158 RESID 270 (D): 1.730 0.094 0.765 -0.028 -0.541 -0.247 RESID 271 (Q): 6.948 0.041 1.481 -0.600 0.658 0.255 RESID 272 (G): 2.516 ----- 4.211 0.919 ----- 0.188 RESID 273 (K): -2.394 0.714 -1.253 -2.888 0.499 -0.874 RESID 274 (N): ----- -0.036 0.886 -1.830 0.397 ----- RESID 275 (A): 3.670 0.107 -3.846 -2.041 0.669 0.094 RESID 276 (D): 0.972 -0.022 0.260 -1.058 -0.309 0.521 RESID 277 (N): -0.464 -0.118 4.734 0.186 -0.965 0.645 RESID 278 (M): 2.572 0.102 4.539 -0.698 1.270 0.089 RESID 279 (L): 4.143 -0.046 3.254 0.085 1.434 0.017 RESID 280 (F): -3.749 0.942 2.123 -0.311 1.392 0.193 RESID 281 (C): -0.469 -0.155 -0.866 0.894 3.010 0.638 RESID 282 (D): 4.780 0.050 1.595 1.739 1.428 0.600 RESID 283 (S): 3.512 0.081 3.627 -1.697 -1.724 1.925 RESID 284 (C): 5.979 -0.213 5.652 1.466 3.650 0.490 RESID 285 (D): 0.546 0.216 2.956 1.444 4.908 -0.281 RESID 286 (R): 0.726 -0.468 0.986 2.454 0.022 1.405 RESID 287 (G): -4.374 ----- 8.145 -0.499 ----- 0.561 RESID 288 (F): -3.434 0.763 2.206 -0.749 1.648 0.081 RESID 289 (H): -1.833 0.212 -1.750 0.826 -0.672 0.249 RESID 290 (M): 3.200 -0.069 -3.027 0.837 -0.179 0.028 RESID 291 (E): -0.723 -0.038 -0.744 -0.003 -0.900 1.069 RESID 292 (C): 0.040 -0.135 2.242 0.820 3.781 0.256 RESID 293 (C): -0.733 -0.120 8.057 -0.127 0.781 -1.102 RESID 294 (D): -6.900 -0.081 ----- -1.026 -0.498 -0.465 RESID 295 (P): ----- 0.431 ----- 0.852 2.024 ----- RESID 296 (P): ----- -0.240 -0.314 0.024 -0.264 ----- RESID 297 (L): -1.637 0.233 -1.379 -1.433 1.682 -0.503 RESID 298 (T): ----- -0.078 5.150 -1.127 -0.304 ----- RESID 299 (R): -0.002 -0.198 4.427 -0.537 1.128 -0.091 RESID 300 (M): 4.865 -0.154 3.996 -1.001 -0.189 0.266 RESID 301 (P): ----- -0.050 0.483 -0.385 0.011 ----- RESID 302 (K): -4.817 0.115 -0.804 -0.542 0.588 0.003 RESID 303 (G): -3.240 ----- 6.610 -0.224 ----- 0.165 RESID 304 (M): -0.589 -0.334 2.252 1.197 -0.197 -0.009 RESID 305 (W): 2.672 -0.321 6.933 3.285 -0.888 0.999 RESID 306 (I): 0.480 0.716 3.508 0.077 -0.768 -0.727 RESID 307 (C): 8.312 -0.478 3.009 1.369 5.442 1.321 RESID 308 (Q): -8.441 -0.091 0.940 -1.742 -0.096 -0.726 RESID 309 (I): 7.522 -0.102 -1.451 1.177 -0.610 1.274 RESID 310 (C): 8.099 -0.723 ----- 5.021 0.724 0.824 RESID 311 (R): -1.141 -0.344 ----- -0.257 -1.274 -0.323 RESID 312 (P): ----- -0.012 0.065 0.829 -0.330 ----- DATA CS_STAT_INFO N RMS: 3.472 ppm Count: 95 Average Difference: -0.611 +/- 3.436 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 112 Average Difference: 0.034 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 3.627 ppm Count: 99 Average Difference: -1.960 +/- 3.067 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 106 Average Difference: -0.123 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.570 ppm Count: 99 Average Difference: -0.462 +/- 1.508 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 95 Average Difference: -0.164 +/- 0.627 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.402 0.008 RESID 207 (P): C 178.375 178.375 176.619 1.756 RESID 207 (P): CA 63.767 63.767 63.711 0.056 RESID 207 (P): CB 30.886 30.886 31.293 -0.407 RESID 208 (I): N 117.219 117.219 113.787 3.432 RESID 208 (I): HA 4.536 4.536 4.256 0.280 RESID 208 (I): C 179.146 179.146 174.624 4.522 RESID 208 (I): CA 58.339 58.339 59.819 -1.480 RESID 208 (I): CB 42.331 42.331 38.685 3.646 RESID 208 (I): H 7.432 7.432 7.191 0.241 RESID 209 (C): N 125.214 125.214 123.674 1.540 RESID 209 (C): HA 3.977 3.977 4.528 -0.551 RESID 209 (C): C 176.563 176.563 176.356 0.207 RESID 209 (C): CA 57.732 57.732 58.745 -1.013 RESID 209 (C): CB 30.994 30.994 28.340 2.654 RESID 209 (C): H 8.649 8.649 8.249 0.400 RESID 210 (S): N 125.162 125.162 123.787 1.375 RESID 210 (S): HA 4.033 4.033 4.307 -0.274 RESID 210 (S): C 179.627 179.627 174.887 4.740 RESID 210 (S): CA 61.188 61.188 60.829 0.359 RESID 210 (S): CB 63.246 63.246 63.003 0.243 RESID 210 (S): H 9.038 9.038 8.591 0.447 RESID 211 (F): N 120.857 120.857 119.983 0.874 RESID 211 (F): HA 4.402 4.402 4.562 -0.160 RESID 211 (F): C 176.944 176.944 176.906 0.038 RESID 211 (F): CA 60.438 60.438 60.308 0.130 RESID 211 (F): CB 40.057 40.057 39.488 0.569 RESID 211 (F): H 8.909 8.909 7.796 1.113 RESID 212 (C): N 116.889 116.889 114.564 2.325 RESID 212 (C): HA 4.950 4.950 4.953 -0.003 RESID 212 (C): C 177.348 177.348 175.171 2.177 RESID 212 (C): CA 58.542 58.542 57.654 0.888 RESID 212 (C): CB 32.484 32.484 29.381 3.103 RESID 212 (C): H 8.193 8.193 7.852 0.341 RESID 213 (L): N 119.860 119.860 119.486 0.374 RESID 213 (L): HA 4.291 4.291 4.141 0.150 RESID 213 (L): C 177.769 177.769 176.398 1.371 RESID 213 (L): CA 57.071 57.071 55.552 1.519 RESID 213 (L): CB 38.065 38.065 39.396 -1.331 RESID 213 (L): H 8.078 8.078 7.949 0.129 RESID 214 (G): N 110.164 110.164 104.968 5.196 RESID 214 (G): C 179.682 179.682 173.788 5.894 RESID 214 (G): CA 43.393 43.393 43.574 -0.181 RESID 214 (G): H 9.083 9.083 7.508 1.575 RESID 215 (T): N 107.402 107.402 112.895 -5.493 RESID 215 (T): HA 4.911 4.911 4.734 0.177 RESID 215 (T): C 175.798 175.798 176.589 -0.791 RESID 215 (T): CA 60.287 60.287 60.300 -0.013 RESID 215 (T): CB 72.952 72.952 70.756 2.196 RESID 215 (T): H 7.886 7.886 8.171 -0.285 RESID 216 (K): N 120.544 120.544 118.521 2.023 RESID 216 (K): HA 4.940 4.940 4.287 0.653 RESID 216 (K): C 176.739 176.739 178.480 -1.741 RESID 216 (K): CA 57.260 57.260 59.379 -2.119 RESID 216 (K): CB 31.418 31.418 31.703 -0.285 RESID 216 (K): H 9.323 9.323 8.806 0.517 RESID 217 (E): N 117.960 117.960 117.756 0.204 RESID 217 (E): HA 4.178 4.178 4.203 -0.025 RESID 217 (E): C 177.263 177.263 176.830 0.433 RESID 217 (E): CA 57.289 57.289 57.865 -0.576 RESID 217 (E): CB 30.212 30.212 30.139 0.073 RESID 217 (E): H 8.030 8.030 7.759 0.271 RESID 218 (Q): N 117.536 117.536 118.004 -0.468 RESID 218 (Q): HA 3.930 3.930 4.486 -0.556 RESID 218 (Q): C 180.738 180.738 173.784 6.954 RESID 218 (Q): CA 55.303 55.303 54.977 0.326 RESID 218 (Q): CB 32.489 32.489 31.381 1.108 RESID 218 (Q): H 7.298 7.298 7.859 -0.561 RESID 219 (N): N 124.282 124.282 120.798 3.484 RESID 219 (N): HA 4.116 4.116 4.316 -0.200 RESID 219 (N): C 175.692 175.692 177.143 -1.451 RESID 219 (N): CA 51.233 51.233 51.547 -0.314 RESID 219 (N): CB 36.346 36.346 39.726 -3.380 RESID 219 (N): H 8.693 8.693 8.601 0.092 RESID 220 (R): N 119.114 119.114 119.579 -0.465 RESID 220 (R): HA 3.984 3.984 4.008 -0.024 RESID 220 (R): C 175.619 175.619 176.157 -0.538 RESID 220 (R): CA 59.703 59.703 59.197 0.506 RESID 220 (R): CB 29.998 29.998 30.389 -0.391 RESID 220 (R): H 8.074 8.074 8.769 -0.695 RESID 221 (E): N 116.768 116.768 117.051 -0.283 RESID 221 (E): HA 4.330 4.330 4.391 -0.061 RESID 221 (E): C 178.806 178.806 175.492 3.314 RESID 221 (E): CA 55.302 55.302 55.593 -0.291 RESID 221 (E): CB 29.462 29.462 28.468 0.994 RESID 221 (E): H 7.479 7.479 7.785 -0.306 RESID 222 (K): N 113.528 113.528 117.041 -3.513 RESID 222 (K): HA 3.504 3.504 3.933 -0.429 RESID 222 (K): C 178.780 178.780 174.842 3.938 RESID 222 (K): CA 56.933 56.933 57.761 -0.828 RESID 222 (K): CB 28.448 28.448 30.790 -2.342 RESID 222 (K): H 8.141 8.141 8.017 0.124 RESID 223 (K): N 118.859 118.859 117.903 0.956 RESID 223 (K): HA 4.772 4.772 4.590 0.182 RESID 223 (K): C 180.241 180.241 174.405 5.836 RESID 223 (K): CA 53.025 53.025 53.026 -0.001 RESID 223 (K): CB 33.783 33.783 32.873 0.910 RESID 223 (K): H 7.704 7.704 7.580 0.124 RESID 224 (P): HA 4.170 4.170 4.421 -0.251 RESID 224 (P): CA 63.143 63.143 63.635 -0.492 RESID 224 (P): CB 31.879 31.879 31.914 -0.035 RESID 225 (E): N 124.417 124.417 124.757 -0.340 RESID 225 (E): HA 4.099 4.099 4.502 -0.403 RESID 225 (E): C 180.423 180.423 174.657 5.766 RESID 225 (E): CA 56.664 56.664 55.597 1.067 RESID 225 (E): CB 31.525 31.525 32.418 -0.893 RESID 225 (E): H 8.153 8.153 9.041 -0.888 RESID 226 (E): N 124.253 124.253 125.059 -0.806 RESID 226 (E): HA 4.095 4.095 4.129 -0.034 RESID 226 (E): C 178.924 178.924 175.299 3.625 RESID 226 (E): CA 56.785 56.785 57.721 -0.936 RESID 226 (E): CB 30.105 30.105 30.442 -0.337 RESID 226 (E): H 8.331 8.331 8.514 -0.183 RESID 227 (L): N 116.619 116.619 124.426 -7.807 RESID 227 (L): HA 4.407 4.407 4.405 0.002 RESID 227 (L): C 175.875 175.875 177.031 -1.156 RESID 227 (L): CA 53.774 53.774 54.639 -0.865 RESID 227 (L): CB 43.487 43.487 43.518 -0.031 RESID 227 (L): H 8.134 8.134 8.402 -0.268 RESID 228 (I): N 121.137 121.137 126.379 -5.242 RESID 228 (I): HA 4.328 4.328 4.077 0.251 RESID 228 (I): C 178.208 178.208 175.027 3.181 RESID 228 (I): CA 59.563 59.563 60.632 -1.069 RESID 228 (I): CB 38.786 38.786 36.227 2.558 RESID 228 (I): H 8.532 8.532 8.627 -0.095 RESID 229 (S): N 118.669 118.669 123.872 -5.203 RESID 229 (S): HA 5.441 5.441 4.683 0.758 RESID 229 (S): C 180.829 180.829 173.992 6.837 RESID 229 (S): CA 57.125 57.125 58.168 -1.043 RESID 229 (S): CB 65.532 65.532 63.649 1.883 RESID 229 (S): H 8.551 8.551 8.122 0.429 RESID 230 (C): N 127.734 127.734 125.609 2.125 RESID 230 (C): HA 4.395 4.395 4.553 -0.158 RESID 230 (C): C 175.619 175.619 176.125 -0.506 RESID 230 (C): CA 59.416 59.416 58.950 0.466 RESID 230 (C): CB 30.642 30.642 28.224 2.418 RESID 230 (C): H 9.173 9.173 8.503 0.670 RESID 231 (A): N 134.201 134.201 131.304 2.897 RESID 231 (A): HA 4.107 4.107 4.305 -0.198 RESID 231 (A): C 176.556 176.556 177.106 -0.550 RESID 231 (A): CA 54.665 54.665 53.728 0.937 RESID 231 (A): CB 19.545 19.545 18.456 1.089 RESID 231 (A): H 9.264 9.264 9.104 0.160 RESID 232 (D): N 118.648 118.648 118.702 -0.054 RESID 232 (D): HA 4.833 4.833 4.631 0.202 RESID 232 (D): C 176.623 176.623 176.924 -0.301 RESID 232 (D): CA 56.777 56.777 54.837 1.940 RESID 232 (D): CB 43.468 43.468 42.532 0.936 RESID 232 (D): H 8.878 8.878 8.050 0.828 RESID 233 (C): N 119.116 119.116 117.048 2.068 RESID 233 (C): HA 4.907 4.907 4.998 -0.091 RESID 233 (C): C 176.778 176.778 176.084 0.694 RESID 233 (C): CA 59.007 59.007 57.617 1.390 RESID 233 (C): CB 32.707 32.707 30.277 2.429 RESID 233 (C): H 8.462 8.462 7.768 0.694 RESID 234 (G): N 111.890 111.890 109.739 2.151 RESID 234 (G): C 180.408 180.408 173.962 6.446 RESID 234 (G): CA 46.126 46.126 44.824 1.302 RESID 234 (G): H 7.611 7.611 7.955 -0.344 RESID 235 (N): N 122.613 122.613 122.792 -0.179 RESID 235 (N): HA 4.658 4.658 4.442 0.216 RESID 235 (N): C 177.177 177.177 175.138 2.039 RESID 235 (N): CA 54.845 54.845 54.370 0.475 RESID 235 (N): CB 39.021 39.021 37.980 1.041 RESID 235 (N): H 9.045 9.045 7.791 1.254 RESID 236 (S): N 118.377 118.377 120.355 -1.978 RESID 236 (S): HA 6.012 6.012 5.144 0.868 RESID 236 (S): C 180.053 180.053 173.571 6.482 RESID 236 (S): CA 57.368 57.368 57.153 0.215 RESID 236 (S): CB 66.815 66.815 66.515 0.300 RESID 236 (S): H 8.878 8.878 8.607 0.271 RESID 237 (G): N 106.459 106.459 106.956 -0.497 RESID 237 (G): C 180.702 180.702 172.524 8.178 RESID 237 (G): CA 44.835 44.835 45.138 -0.303 RESID 237 (G): H 8.899 8.899 7.662 1.237 RESID 238 (H): N 124.158 124.158 121.012 3.146 RESID 238 (H): HA 4.979 4.979 4.823 0.156 RESID 238 (H): C 178.842 178.842 174.769 4.073 RESID 238 (H): CA 56.387 56.387 55.600 0.787 RESID 238 (H): CB 30.567 30.567 29.374 1.193 RESID 238 (H): H 8.758 8.758 7.846 0.912 RESID 239 (P): HA 3.645 3.645 3.938 -0.293 RESID 239 (P): CA 66.598 66.598 65.966 0.632 RESID 239 (P): CB 31.311 31.311 31.702 -0.391 RESID 240 (S): N 112.141 112.141 113.817 -1.676 RESID 240 (S): HA 4.080 4.080 4.224 -0.144 RESID 240 (S): C 174.410 174.410 176.336 -1.926 RESID 240 (S): CA 61.053 61.053 61.938 -0.885 RESID 240 (S): H 9.455 9.455 8.537 0.918 RESID 241 (C): N 125.662 125.662 119.649 6.013 RESID 241 (C): HA 3.916 3.916 4.197 -0.281 RESID 241 (C): C 177.170 177.170 175.737 1.433 RESID 241 (C): CA 63.436 63.436 61.099 2.337 RESID 241 (C): CB 29.452 29.452 26.688 2.764 RESID 241 (C): H 7.098 7.098 8.186 -1.088 RESID 242 (L): N 119.600 119.600 117.635 1.965 RESID 242 (L): HA 3.254 3.254 3.992 -0.738 RESID 242 (L): C 178.690 178.690 176.306 2.384 RESID 242 (L): CA 55.586 55.586 55.133 0.453 RESID 242 (L): CB 41.140 41.140 42.394 -1.254 RESID 242 (L): H 7.540 7.540 7.860 -0.320 RESID 243 (K): N 111.997 111.997 114.575 -2.578 RESID 243 (K): HA 3.681 3.681 3.984 -0.303 RESID 243 (K): C 177.204 177.204 175.723 1.481 RESID 243 (K): CA 56.885 56.885 56.974 -0.090 RESID 243 (K): CB 28.150 28.150 28.966 -0.816 RESID 243 (K): H 7.341 7.341 7.633 -0.292 RESID 244 (F): N 118.379 118.379 119.341 -0.962 RESID 244 (F): HA 4.912 4.912 4.545 0.367 RESID 244 (F): C 176.599 176.599 175.711 0.888 RESID 244 (F): CA 53.419 53.419 57.048 -3.629 RESID 244 (F): CB 38.367 38.367 40.556 -2.189 RESID 244 (F): H 7.799 7.799 8.473 -0.674 RESID 245 (S): N 120.314 120.314 116.566 3.748 RESID 245 (S): HA 4.694 4.694 4.825 -0.131 RESID 245 (S): C 179.449 179.449 173.751 5.698 RESID 245 (S): CA 56.382 56.382 56.794 -0.412 RESID 245 (S): CB 62.474 62.474 63.416 -0.942 RESID 245 (S): H 8.507 8.507 8.524 -0.017 RESID 246 (P): HA 4.237 4.237 4.154 0.083 RESID 246 (P): C 175.720 175.720 178.914 -3.194 RESID 246 (P): CA 66.068 66.068 66.051 0.017 RESID 246 (P): CB 31.676 31.676 31.933 -0.257 RESID 247 (E): N 116.661 116.661 118.311 -1.650 RESID 247 (E): HA 3.947 3.947 4.102 -0.155 RESID 247 (E): C 174.525 174.525 178.697 -4.172 RESID 247 (E): CA 60.126 60.126 59.391 0.735 RESID 247 (E): CB 28.702 28.702 29.176 -0.474 RESID 247 (E): H 8.670 8.670 8.547 0.123 RESID 248 (L): N 123.718 123.718 120.391 3.327 RESID 248 (L): HA 4.034 4.034 4.591 -0.557 RESID 248 (L): C 175.452 175.452 179.030 -3.578 RESID 248 (L): CA 57.924 57.924 57.538 0.386 RESID 248 (L): CB 41.611 41.611 41.668 -0.057 RESID 248 (L): H 7.775 7.775 7.994 -0.219 RESID 249 (T): N 115.509 115.509 116.665 -1.156 RESID 249 (T): HA 4.284 4.284 4.053 0.231 RESID 249 (T): C 178.469 178.469 177.052 1.417 RESID 249 (T): CA 68.032 68.032 68.187 -0.155 RESID 249 (T): CB 67.965 67.965 68.624 -0.659 RESID 249 (T): H 8.117 8.117 8.834 -0.717 RESID 250 (V): N 117.059 117.059 120.721 -3.662 RESID 250 (V): HA 3.495 3.495 3.928 -0.433 RESID 250 (V): C 175.032 175.032 177.578 -2.546 RESID 250 (V): CA 66.232 66.232 65.565 0.667 RESID 250 (V): CB 31.938 31.938 31.480 0.458 RESID 250 (V): H 7.192 7.192 7.487 -0.295 RESID 251 (R): N 119.052 119.052 120.790 -1.738 RESID 251 (R): HA 4.032 4.032 4.134 -0.102 RESID 251 (R): C 173.623 173.623 179.036 -5.413 RESID 251 (R): CA 59.080 59.080 58.239 0.841 RESID 251 (R): CB 29.660 29.660 29.888 -0.228 RESID 251 (R): H 7.274 7.274 8.071 -0.797 RESID 252 (V): N 115.485 115.485 118.597 -3.112 RESID 252 (V): HA 3.788 3.788 3.950 -0.162 RESID 252 (V): C 175.012 175.012 177.825 -2.813 RESID 252 (V): CA 65.351 65.351 65.968 -0.617 RESID 252 (V): CB 31.125 31.125 31.952 -0.827 RESID 252 (V): H 8.594 8.594 8.313 0.281 RESID 253 (K): N 118.099 118.099 120.218 -2.119 RESID 253 (K): HA 4.053 4.053 4.036 0.017 RESID 253 (K): C 176.505 176.505 176.983 -0.478 RESID 253 (K): CA 58.822 58.822 58.800 0.022 RESID 253 (K): CB 32.331 32.331 32.168 0.163 RESID 253 (K): H 7.561 7.561 7.613 -0.052 RESID 254 (A): N 119.885 119.885 119.880 0.005 RESID 254 (A): HA 4.564 4.564 4.485 0.079 RESID 254 (A): C 177.019 177.019 176.755 0.264 RESID 254 (A): CA 51.498 51.498 52.093 -0.595 RESID 254 (A): CB 19.538 19.538 19.573 -0.035 RESID 254 (A): H 7.312 7.312 7.722 -0.410 RESID 255 (L): N 119.729 119.729 118.435 1.294 RESID 255 (L): HA 4.700 4.700 4.751 -0.051 RESID 255 (L): C 177.988 177.988 175.842 2.146 RESID 255 (L): CA 53.270 53.270 52.835 0.435 RESID 255 (L): CB 44.412 44.412 45.547 -1.135 RESID 255 (L): H 7.573 7.573 7.594 -0.021 RESID 256 (R): HA 4.452 4.452 4.213 0.239 RESID 256 (R): C 178.852 178.852 175.451 3.401 RESID 256 (R): CA 55.286 55.286 56.838 -1.552 RESID 256 (R): CB 28.297 28.297 29.505 -1.208 RESID 257 (W): N 131.839 131.839 126.577 5.262 RESID 257 (W): HA 4.428 4.428 4.768 -0.340 RESID 257 (W): C 179.085 179.085 174.895 4.190 RESID 257 (W): CA 59.359 59.359 57.111 2.248 RESID 257 (W): CB 29.381 29.381 31.364 -1.983 RESID 257 (W): H 8.516 8.516 8.139 0.377 RESID 258 (Q): N 124.273 124.273 124.677 -0.404 RESID 258 (Q): HA 5.153 5.153 4.233 0.920 RESID 258 (Q): C 180.123 180.123 173.819 6.304 RESID 258 (Q): CA 52.232 52.232 53.636 -1.404 RESID 258 (Q): CB 33.268 33.268 32.005 1.263 RESID 258 (Q): H 7.617 7.617 7.667 -0.050 RESID 259 (C): N 121.865 121.865 120.024 1.841 RESID 259 (C): HA 3.856 3.856 3.821 0.035 RESID 259 (C): C 177.759 177.759 176.335 1.424 RESID 259 (C): CA 57.285 57.285 57.496 -0.211 RESID 259 (C): CB 30.907 30.907 28.511 2.396 RESID 259 (C): H 8.867 8.867 8.035 0.832 RESID 260 (I): N 116.777 116.777 119.915 -3.138 RESID 260 (I): HA 3.658 3.658 3.532 0.126 RESID 260 (I): C 177.086 177.086 175.632 1.454 RESID 260 (I): CA 63.631 63.631 64.300 -0.669 RESID 260 (I): CB 38.314 38.314 38.226 0.088 RESID 260 (I): H 8.394 8.394 8.436 -0.042 RESID 261 (E): N 120.777 120.777 118.139 2.638 RESID 261 (E): HA 4.091 4.091 4.151 -0.060 RESID 261 (E): C 175.124 175.124 177.116 -1.992 RESID 261 (E): CA 58.624 58.624 58.096 0.527 RESID 261 (E): CB 29.914 29.914 29.743 0.171 RESID 261 (E): H 8.004 8.004 7.937 0.067 RESID 262 (C): N 121.331 121.331 116.841 4.490 RESID 262 (C): HA 3.894 3.894 4.462 -0.568 RESID 262 (C): C 178.151 178.151 175.118 3.033 RESID 262 (C): CA 61.122 61.122 58.814 2.308 RESID 262 (C): CB 31.166 31.166 28.157 3.009 RESID 262 (C): H 7.709 7.709 7.498 0.211 RESID 263 (K): N 118.419 118.419 122.282 -3.863 RESID 263 (K): HA 3.388 3.388 3.935 -0.547 RESID 263 (K): C 177.499 177.499 176.504 0.995 RESID 263 (K): CA 57.211 57.211 57.864 -0.653 RESID 263 (K): CB 31.819 31.819 32.446 -0.626 RESID 263 (K): H 7.389 7.389 8.214 -0.825 RESID 264 (T): N 117.564 117.564 116.184 1.380 RESID 264 (T): HA 4.389 4.389 4.578 -0.189 RESID 264 (T): C 180.560 180.560 173.103 7.457 RESID 264 (T): CA 58.624 58.624 59.980 -1.356 RESID 264 (T): CB 71.649 71.649 72.175 -0.526 RESID 264 (T): H 7.894 7.894 8.631 -0.737 RESID 265 (C): N 125.216 125.216 119.638 5.578 RESID 265 (C): HA 3.909 3.909 4.780 -0.871 RESID 265 (C): C 175.325 175.325 175.799 -0.474 RESID 265 (C): CA 58.449 58.449 58.235 0.214 RESID 265 (C): CB 30.989 30.989 27.768 3.221 RESID 265 (C): H 8.658 8.658 8.583 0.075 RESID 266 (S): N 125.110 125.110 120.971 4.139 RESID 266 (S): HA 4.088 4.088 4.377 -0.289 RESID 266 (S): C 179.926 179.926 174.979 4.947 RESID 266 (S): CA 62.317 62.317 59.705 2.612 RESID 266 (S): CB 64.532 64.532 63.006 1.526 RESID 266 (S): H 8.606 8.606 7.624 0.982 RESID 267 (S): N 117.213 117.213 116.855 0.358 RESID 267 (S): HA 4.789 4.789 4.466 0.323 RESID 267 (S): C 178.673 178.673 175.764 2.909 RESID 267 (S): CA 59.413 59.413 61.180 -1.767 RESID 267 (S): CB 64.262 64.262 63.942 0.320 RESID 267 (S): H 8.711 8.711 7.526 1.185 RESID 268 (C): N 119.141 119.141 115.516 3.625 RESID 268 (C): HA 4.379 4.379 4.726 -0.347 RESID 268 (C): CA 59.273 59.273 58.558 0.715 RESID 268 (C): CB 30.931 30.931 29.232 1.699 RESID 268 (C): H 8.218 8.218 7.952 0.266 RESID 269 (R): N 120.652 120.652 122.213 -1.561 RESID 269 (R): HA 4.103 4.103 4.163 -0.060 RESID 269 (R): C 178.452 178.452 174.889 3.563 RESID 269 (R): CA 56.760 56.760 57.334 -0.574 RESID 269 (R): CB 27.905 27.905 27.431 0.474 RESID 269 (R): H 7.933 7.933 8.218 -0.285 RESID 270 (D): N 120.976 120.976 119.098 1.878 RESID 270 (D): HA 4.778 4.778 4.752 0.026 RESID 270 (D): C 176.416 176.416 176.946 -0.530 RESID 270 (D): CA 54.013 54.013 54.502 -0.489 RESID 270 (D): CB 42.466 42.466 43.190 -0.724 RESID 270 (D): H 8.327 8.327 8.515 -0.188 RESID 271 (Q): N 123.917 123.917 117.015 6.902 RESID 271 (Q): HA 4.241 4.241 4.028 0.213 RESID 271 (Q): C 176.734 176.734 176.913 -0.179 RESID 271 (Q): CA 56.684 56.684 58.087 -1.403 RESID 271 (Q): CB 29.126 29.126 28.125 1.001 RESID 271 (Q): H 8.799 8.799 8.726 0.073 RESID 272 (G): N 108.773 108.773 108.840 -0.067 RESID 272 (G): C 179.239 179.239 174.028 5.211 RESID 272 (G): CA 45.611 45.611 45.616 -0.005 RESID 272 (G): H 8.668 8.668 8.116 0.552 RESID 273 (K): N 120.537 120.537 122.171 -1.634 RESID 273 (K): HA 4.752 4.752 4.399 0.353 RESID 273 (K): C 177.129 177.129 176.367 0.762 RESID 273 (K): CA 55.910 55.910 56.490 -0.580 RESID 273 (K): CB 32.762 32.762 32.552 0.210 RESID 273 (K): H 7.737 7.737 8.311 -0.574 RESID 274 (N): HA 4.554 4.554 4.880 -0.326 RESID 274 (N): C 178.244 178.244 175.459 2.785 RESID 274 (N): CA 53.598 53.598 52.832 0.766 RESID 274 (N): CB 38.361 38.361 39.309 -0.948 RESID 275 (A): N 125.026 125.026 123.229 1.797 RESID 275 (A): HA 4.346 4.346 4.304 0.042 RESID 275 (A): C 175.867 175.867 178.850 -2.983 RESID 275 (A): CA 52.631 52.631 54.883 -2.252 RESID 275 (A): CB 18.932 18.932 19.012 -0.080 RESID 275 (A): H 8.436 8.436 7.548 0.888 RESID 276 (D): N 119.041 119.041 115.106 3.935 RESID 276 (D): HA 4.486 4.486 4.394 0.092 RESID 276 (D): C 177.148 177.148 176.651 0.497 RESID 276 (D): CA 55.237 55.237 56.072 -0.835 RESID 276 (D): CB 40.461 40.461 40.648 -0.188 RESID 276 (D): H 8.329 8.329 8.902 -0.573 RESID 277 (N): N 116.150 116.150 116.302 -0.152 RESID 277 (N): HA 4.708 4.708 4.675 0.033 RESID 277 (N): C 179.306 179.306 175.004 4.302 RESID 277 (N): CA 52.664 52.664 53.123 -0.459 RESID 277 (N): CB 38.477 38.477 39.016 -0.539 RESID 277 (N): H 8.300 8.300 7.773 0.527 RESID 278 (M): N 119.303 119.303 118.754 0.549 RESID 278 (M): HA 4.386 4.386 4.314 0.072 RESID 278 (M): C 179.724 179.724 175.495 4.229 RESID 278 (M): CA 55.470 55.470 56.393 -0.923 RESID 278 (M): CB 34.682 34.682 34.221 0.461 RESID 278 (M): H 7.618 7.618 7.594 0.024 RESID 279 (L): N 125.212 125.212 119.525 5.687 RESID 279 (L): HA 4.102 4.102 4.135 -0.033 RESID 279 (L): C 178.970 178.970 175.244 3.726 RESID 279 (L): CA 53.491 53.491 52.917 0.574 RESID 279 (L): CB 43.629 43.629 44.790 -1.161 RESID 279 (L): H 8.360 8.360 8.413 -0.053 RESID 280 (F): N 117.908 117.908 120.788 -2.880 RESID 280 (F): HA 5.669 5.669 4.892 0.777 RESID 280 (F): C 177.956 177.956 176.025 1.931 RESID 280 (F): CA 55.228 55.228 55.379 -0.151 RESID 280 (F): CB 40.577 40.577 39.104 1.473 RESID 280 (F): H 8.196 8.196 7.930 0.266 RESID 281 (C): N 125.155 125.155 125.219 -0.064 RESID 281 (C): HA 4.776 4.776 4.868 -0.092 RESID 281 (C): C 174.789 174.789 175.928 -1.139 RESID 281 (C): CA 59.909 59.909 59.058 0.851 RESID 281 (C): CB 31.958 31.958 29.786 2.172 RESID 281 (C): H 9.346 9.346 8.707 0.639 RESID 282 (D): N 131.735 131.735 126.522 5.213 RESID 282 (D): HA 4.620 4.620 4.673 -0.053 RESID 282 (D): C 178.276 178.276 176.886 1.390 RESID 282 (D): CA 57.913 57.913 56.828 1.085 RESID 282 (D): CB 42.929 42.929 41.469 1.460 RESID 282 (D): H 9.475 9.475 8.928 0.547 RESID 283 (S): N 116.429 116.429 113.582 2.847 RESID 283 (S): HA 4.612 4.612 4.615 -0.003 RESID 283 (S): C 178.316 178.316 175.352 2.964 RESID 283 (S): CA 59.403 59.403 60.503 -1.100 RESID 283 (S): CB 63.466 63.466 64.438 -0.972 RESID 283 (S): H 9.715 9.715 7.777 1.938 RESID 284 (C): N 118.698 118.698 112.762 5.936 RESID 284 (C): HA 4.647 4.647 4.921 -0.274 RESID 284 (C): C 179.797 179.797 174.059 5.738 RESID 284 (C): CA 58.682 58.682 57.341 1.341 RESID 284 (C): CB 33.336 33.336 29.381 3.955 RESID 284 (C): H 8.070 8.070 7.619 0.451 RESID 285 (D): N 120.561 120.561 119.661 0.900 RESID 285 (D): HA 4.755 4.755 4.602 0.153 RESID 285 (D): C 178.127 178.127 175.213 2.914 RESID 285 (D): CA 57.283 57.283 55.869 1.414 RESID 285 (D): CB 45.137 45.137 40.278 4.859 RESID 285 (D): H 8.112 8.112 8.179 -0.067 RESID 286 (R): N 119.824 119.824 118.851 0.973 RESID 286 (R): HA 4.041 4.041 4.547 -0.506 RESID 286 (R): C 177.351 177.351 176.440 0.911 RESID 286 (R): CA 58.666 58.666 54.953 3.713 RESID 286 (R): CB 31.591 31.591 31.188 0.403 RESID 286 (R): H 8.916 8.916 7.556 1.360 RESID 287 (G): N 106.136 106.136 109.986 -3.850 RESID 287 (G): C 181.046 181.046 172.727 8.319 RESID 287 (G): CA 44.108 44.108 44.611 -0.502 RESID 287 (G): H 9.056 9.056 8.457 0.599 RESID 288 (F): N 119.000 119.000 122.800 -3.800 RESID 288 (F): HA 5.474 5.474 4.729 0.745 RESID 288 (F): C 177.169 177.169 175.029 2.140 RESID 288 (F): CA 56.048 56.048 56.836 -0.788 RESID 288 (F): CB 44.719 44.719 43.155 1.564 RESID 288 (F): H 8.705 8.705 8.825 -0.119 RESID 289 (H): N 122.062 122.062 123.813 -1.751 RESID 289 (H): HA 4.661 4.661 4.423 0.238 RESID 289 (H): C 175.027 175.027 176.119 -1.092 RESID 289 (H): CA 58.441 58.441 58.289 0.152 RESID 289 (H): CB 30.009 30.009 30.459 -0.450 RESID 289 (H): H 8.755 8.755 8.532 0.223 RESID 290 (M): N 124.713 124.713 122.661 2.052 RESID 290 (M): HA 3.849 3.849 3.915 -0.066 RESID 290 (M): C 174.913 174.913 177.547 -2.634 RESID 290 (M): CA 61.039 61.039 60.152 0.887 RESID 290 (M): CB 32.635 32.635 32.861 -0.226 RESID 290 (M): H 8.946 8.946 8.285 0.661 RESID 291 (E): N 115.775 115.775 115.612 0.163 RESID 291 (E): HA 4.237 4.237 4.240 -0.003 RESID 291 (E): C 176.818 176.818 177.404 -0.586 RESID 291 (E): CA 58.340 58.340 58.205 0.135 RESID 291 (E): CB 28.537 28.537 29.283 -0.746 RESID 291 (E): H 9.868 9.868 8.544 1.324 RESID 292 (C): N 118.568 118.568 118.301 0.267 RESID 292 (C): HA 4.378 4.378 4.531 -0.153 RESID 292 (C): C 177.626 177.626 175.957 1.669 RESID 292 (C): CA 60.264 60.264 59.308 0.956 RESID 292 (C): CB 30.836 30.836 26.843 3.993 RESID 292 (C): H 7.795 7.795 7.793 0.002 RESID 293 (C): N 119.120 119.120 121.657 -2.537 RESID 293 (C): HA 4.213 4.213 4.404 -0.191 RESID 293 (C): C 181.398 181.398 173.290 8.108 RESID 293 (C): CA 61.151 61.151 61.443 -0.292 RESID 293 (C): CB 29.148 29.148 28.494 0.654 RESID 293 (C): H 6.903 6.903 8.052 -1.149 RESID 294 (D): N 119.087 119.087 123.659 -4.572 RESID 294 (D): HA 4.904 4.904 4.944 -0.040 RESID 294 (D): CA 50.151 50.151 51.953 -1.802 RESID 294 (D): CB 43.224 43.224 43.744 -0.520 RESID 294 (D): H 7.886 7.886 8.389 -0.503 RESID 295 (P): HA 5.148 5.148 4.577 0.571 RESID 295 (P): CA 62.306 62.306 61.730 0.576 RESID 295 (P): CB 32.939 32.939 31.245 1.694 RESID 296 (P): HA 4.203 4.203 4.380 -0.177 RESID 296 (P): C 176.442 176.442 176.856 -0.414 RESID 296 (P): CA 63.385 63.385 63.471 -0.086 RESID 296 (P): CB 32.020 32.020 32.209 -0.189 RESID 297 (L): N 122.426 122.426 124.732 -2.306 RESID 297 (L): HA 4.633 4.633 4.353 0.280 RESID 297 (L): C 176.489 176.489 177.770 -1.281 RESID 297 (L): CA 53.747 53.747 55.536 -1.789 RESID 297 (L): CB 44.388 44.388 42.791 1.597 RESID 297 (L): H 7.748 7.748 8.177 -0.429 RESID 298 (T): HA 4.311 4.311 4.400 -0.089 RESID 298 (T): C 179.279 179.279 174.509 4.770 RESID 298 (T): CA 61.422 61.422 62.592 -1.170 RESID 298 (T): CB 69.485 69.485 69.391 0.094 RESID 299 (R): N 119.963 119.963 120.409 -0.446 RESID 299 (R): HA 4.409 4.409 4.593 -0.184 RESID 299 (R): C 178.617 178.617 175.140 3.477 RESID 299 (R): CA 54.247 54.247 54.647 -0.400 RESID 299 (R): CB 32.795 32.795 31.684 1.111 RESID 299 (R): H 7.386 7.386 7.996 -0.610 RESID 300 (M): N 123.915 123.915 122.274 1.641 RESID 300 (M): HA 4.425 4.425 4.497 -0.072 RESID 300 (M): C 178.876 178.876 175.042 3.834 RESID 300 (M): CA 53.493 53.493 52.962 0.531 RESID 300 (M): CB 31.377 31.377 31.683 -0.306 RESID 300 (M): H 8.747 8.747 8.460 0.287 RESID 301 (P): HA 4.413 4.413 4.523 -0.110 RESID 301 (P): C 177.053 177.053 176.453 0.600 RESID 301 (P): CA 62.852 62.852 62.712 0.140 RESID 301 (P): CB 32.085 32.085 32.502 -0.417 RESID 302 (K): N 121.496 121.496 120.870 0.626 RESID 302 (K): HA 4.403 4.403 4.519 -0.116 RESID 302 (K): C 176.428 176.428 177.506 -1.078 RESID 302 (K): CA 55.624 55.624 55.430 0.194 RESID 302 (K): CB 32.934 32.934 32.016 0.918 RESID 302 (K): H 8.439 8.439 8.642 -0.203 RESID 303 (G): N 110.749 110.749 113.644 -2.895 RESID 303 (G): C 180.490 180.490 174.484 6.006 RESID 303 (G): CA 44.422 44.422 45.856 -1.434 RESID 303 (G): H 8.246 8.246 8.503 -0.257 RESID 304 (M): N 120.938 120.938 122.345 -1.407 RESID 304 (M): HA 4.424 4.424 4.788 -0.364 RESID 304 (M): C 177.863 177.863 174.975 2.888 RESID 304 (M): CA 56.367 56.367 55.178 1.189 RESID 304 (M): CB 33.525 33.525 34.419 -0.894 RESID 304 (M): H 8.264 8.264 8.042 0.222 RESID 305 (W): N 128.836 128.836 125.549 3.287 RESID 305 (W): HA 4.562 4.562 4.961 -0.399 RESID 305 (W): C 180.941 180.941 173.892 7.049 RESID 305 (W): CA 59.611 59.611 56.219 3.392 RESID 305 (W): CB 30.463 30.463 31.752 -1.289 RESID 305 (W): H 9.555 9.555 8.639 0.916 RESID 306 (I): N 126.194 126.194 124.878 1.316 RESID 306 (I): HA 4.768 4.768 4.194 0.574 RESID 306 (I): C 178.370 178.370 175.072 3.298 RESID 306 (I): CA 57.668 57.668 57.848 -0.180 RESID 306 (I): CB 39.435 39.435 40.462 -1.026 RESID 306 (I): H 6.871 6.871 7.583 -0.712 RESID 307 (C): N 132.227 132.227 123.262 8.965 RESID 307 (C): HA 3.361 3.361 3.873 -0.512 RESID 307 (C): C 178.670 178.670 175.556 3.114 RESID 307 (C): CA 57.976 57.976 56.963 1.013 RESID 307 (C): CB 34.859 34.859 29.534 5.325 RESID 307 (C): H 9.208 9.208 8.028 1.180 RESID 308 (Q): N 113.729 113.729 119.381 -5.652 RESID 308 (Q): HA 3.946 3.946 3.891 0.055 RESID 308 (Q): C 177.272 177.272 175.721 1.551 RESID 308 (Q): CA 56.675 56.675 58.103 -1.428 RESID 308 (Q): CB 27.957 27.957 28.289 -0.332 RESID 308 (Q): H 7.881 7.881 8.304 -0.423 RESID 309 (I): N 124.882 124.882 116.636 8.246 RESID 309 (I): HA 3.832 3.832 3.909 -0.077 RESID 309 (I): C 175.190 175.190 176.346 -1.156 RESID 309 (I): CA 64.170 64.170 62.460 1.710 RESID 309 (I): CB 37.521 37.521 38.056 -0.535 RESID 309 (I): H 8.785 8.785 7.286 1.499 RESID 310 (C): N 124.112 124.112 116.474 7.638 RESID 310 (C): HA 3.759 3.759 4.338 -0.579 RESID 310 (C): CA 63.763 63.763 59.136 4.627 RESID 310 (C): CB 29.277 29.277 28.446 0.831 RESID 310 (C): H 8.145 8.145 7.316 0.829 RESID 311 (R): N 119.148 119.148 118.130 1.018 RESID 311 (R): HA 4.368 4.368 4.676 -0.308 RESID 311 (R): CA 53.726 53.726 54.008 -0.282 RESID 311 (R): CB 30.758 30.758 32.175 -1.417 RESID 311 (R): H 7.926 7.926 8.008 -0.082 RESID 312 (P): HA 4.479 4.479 4.683 -0.204 RESID 312 (P): C 177.008 177.008 176.581 0.427 RESID 312 (P): CA 63.475 63.475 62.472 1.003 RESID 312 (P): CB 31.987 31.987 32.209 -0.222 N HA C CA CB H RESID 208 (I): 3.432 0.280 4.522 -1.480 3.646 0.241 RESID 209 (C): 1.540 -0.551 0.207 -1.013 2.654 0.400 RESID 210 (S): 1.375 -0.274 4.740 0.359 0.243 0.447 RESID 211 (F): 0.874 -0.160 0.038 0.130 0.569 1.113 RESID 212 (C): 2.325 -0.003 2.177 0.888 3.103 0.341 RESID 213 (L): 0.374 0.150 1.371 1.519 -1.331 0.129 RESID 214 (G): 5.196 ----- 5.894 -0.181 ----- 1.575 RESID 215 (T): -5.493 0.177 -0.791 -0.013 2.196 -0.285 RESID 216 (K): 2.023 0.653 -1.741 -2.119 -0.285 0.517 RESID 217 (E): 0.204 -0.025 0.433 -0.576 0.073 0.271 RESID 218 (Q): -0.468 -0.556 6.954 0.326 1.108 -0.561 RESID 219 (N): 3.484 -0.200 -1.451 -0.314 -3.380 0.092 RESID 220 (R): -0.465 -0.024 -0.538 0.506 -0.391 -0.695 RESID 221 (E): -0.283 -0.061 3.314 -0.291 0.994 -0.306 RESID 222 (K): -3.513 -0.429 3.938 -0.828 -2.342 0.124 RESID 223 (K): 0.956 0.182 5.836 -0.001 0.910 0.124 RESID 224 (P): ----- -0.251 ----- -0.492 -0.035 ----- RESID 225 (E): -0.340 -0.403 5.766 1.067 -0.893 -0.888 RESID 226 (E): -0.806 -0.034 3.625 -0.936 -0.337 -0.183 RESID 227 (L): -7.807 0.002 -1.156 -0.865 -0.031 -0.268 RESID 228 (I): -5.242 0.251 3.181 -1.069 2.558 -0.095 RESID 229 (S): -5.203 0.758 6.837 -1.043 1.883 0.429 RESID 230 (C): 2.125 -0.158 -0.506 0.466 2.418 0.670 RESID 231 (A): 2.897 -0.198 -0.550 0.937 1.089 0.160 RESID 232 (D): -0.054 0.202 -0.301 1.940 0.936 0.828 RESID 233 (C): 2.068 -0.091 0.694 1.390 2.429 0.694 RESID 234 (G): 2.151 ----- 6.446 1.302 ----- -0.344 RESID 235 (N): -0.179 0.216 2.039 0.475 1.041 1.254 RESID 236 (S): -1.978 0.868 6.482 0.215 0.300 0.271 RESID 237 (G): -0.497 ----- 8.178 -0.303 ----- 1.237 RESID 238 (H): 3.146 0.156 4.073 0.787 1.193 0.912 RESID 239 (P): ----- -0.293 ----- 0.632 -0.391 ----- RESID 240 (S): -1.676 -0.144 -1.926 -0.885 ----- 0.918 RESID 241 (C): 6.013 -0.281 1.433 2.337 2.764 -1.088 RESID 242 (L): 1.965 -0.738 2.384 0.453 -1.254 -0.320 RESID 243 (K): -2.578 -0.303 1.481 -0.090 -0.816 -0.292 RESID 244 (F): -0.962 0.367 0.888 -3.629 -2.189 -0.674 RESID 245 (S): 3.748 -0.131 5.698 -0.412 -0.942 -0.017 RESID 246 (P): ----- 0.083 -3.194 0.017 -0.257 ----- RESID 247 (E): -1.650 -0.155 -4.172 0.735 -0.474 0.123 RESID 248 (L): 3.327 -0.557 -3.578 0.386 -0.057 -0.219 RESID 249 (T): -1.156 0.231 1.417 -0.155 -0.659 -0.717 RESID 250 (V): -3.662 -0.433 -2.546 0.667 0.458 -0.295 RESID 251 (R): -1.738 -0.102 -5.413 0.841 -0.228 -0.797 RESID 252 (V): -3.112 -0.162 -2.813 -0.617 -0.827 0.281 RESID 253 (K): -2.119 0.017 -0.478 0.022 0.163 -0.052 RESID 254 (A): 0.005 0.079 0.264 -0.595 -0.035 -0.410 RESID 255 (L): 1.294 -0.051 2.146 0.435 -1.135 -0.021 RESID 256 (R): ----- 0.239 3.401 -1.552 -1.208 ----- RESID 257 (W): 5.262 -0.340 4.190 2.248 -1.983 0.377 RESID 258 (Q): -0.404 0.920 6.304 -1.404 1.263 -0.050 RESID 259 (C): 1.841 0.035 1.424 -0.211 2.396 0.832 RESID 260 (I): -3.138 0.126 1.454 -0.669 0.088 -0.042 RESID 261 (E): 2.638 -0.060 -1.992 0.527 0.171 0.067 RESID 262 (C): 4.490 -0.568 3.033 2.308 3.009 0.211 RESID 263 (K): -3.863 -0.547 0.995 -0.653 -0.626 -0.825 RESID 264 (T): 1.380 -0.189 7.457 -1.356 -0.526 -0.737 RESID 265 (C): 5.578 -0.871 -0.474 0.214 3.221 0.075 RESID 266 (S): 4.139 -0.289 4.947 2.612 1.526 0.982 RESID 267 (S): 0.358 0.323 2.909 -1.767 0.320 1.185 RESID 268 (C): 3.625 -0.347 ----- 0.715 1.699 0.266 RESID 269 (R): -1.561 -0.060 3.563 -0.574 0.474 -0.285 RESID 270 (D): 1.878 0.026 -0.530 -0.489 -0.724 -0.188 RESID 271 (Q): 6.902 0.213 -0.179 -1.403 1.001 0.073 RESID 272 (G): -0.067 ----- 5.211 -0.005 ----- 0.552 RESID 273 (K): -1.634 0.353 0.762 -0.580 0.210 -0.574 RESID 274 (N): ----- -0.326 2.785 0.766 -0.948 ----- RESID 275 (A): 1.797 0.042 -2.983 -2.252 -0.080 0.888 RESID 276 (D): 3.935 0.092 0.497 -0.835 -0.188 -0.573 RESID 277 (N): -0.152 0.033 4.302 -0.459 -0.539 0.527 RESID 278 (M): 0.549 0.072 4.229 -0.923 0.461 0.024 RESID 279 (L): 5.687 -0.033 3.726 0.574 -1.161 -0.053 RESID 280 (F): -2.880 0.777 1.931 -0.151 1.473 0.266 RESID 281 (C): -0.064 -0.092 -1.139 0.851 2.172 0.639 RESID 282 (D): 5.213 -0.053 1.390 1.085 1.460 0.547 RESID 283 (S): 2.847 -0.003 2.964 -1.100 -0.972 1.938 RESID 284 (C): 5.936 -0.274 5.738 1.341 3.955 0.451 RESID 285 (D): 0.900 0.153 2.914 1.414 4.859 -0.067 RESID 286 (R): 0.973 -0.506 0.911 3.713 0.403 1.360 RESID 287 (G): -3.850 ----- 8.319 -0.502 ----- 0.599 RESID 288 (F): -3.800 0.745 2.140 -0.788 1.564 -0.119 RESID 289 (H): -1.751 0.238 -1.092 0.152 -0.450 0.223 RESID 290 (M): 2.052 -0.066 -2.634 0.887 -0.226 0.661 RESID 291 (E): 0.163 -0.003 -0.586 0.135 -0.746 1.324 RESID 292 (C): 0.267 -0.153 1.669 0.956 3.993 0.002 RESID 293 (C): -2.537 -0.191 8.108 -0.292 0.654 -1.149 RESID 294 (D): -4.572 -0.040 ----- -1.802 -0.520 -0.503 RESID 295 (P): ----- 0.571 ----- 0.576 1.694 ----- RESID 296 (P): ----- -0.177 -0.414 -0.086 -0.189 ----- RESID 297 (L): -2.306 0.280 -1.281 -1.789 1.597 -0.429 RESID 298 (T): ----- -0.089 4.770 -1.170 0.094 ----- RESID 299 (R): -0.446 -0.184 3.477 -0.400 1.111 -0.610 RESID 300 (M): 1.641 -0.072 3.834 0.531 -0.306 0.287 RESID 301 (P): ----- -0.110 0.600 0.140 -0.417 ----- RESID 302 (K): 0.626 -0.116 -1.078 0.194 0.918 -0.203 RESID 303 (G): -2.895 ----- 6.006 -1.434 ----- -0.257 RESID 304 (M): -1.407 -0.364 2.888 1.189 -0.894 0.222 RESID 305 (W): 3.287 -0.399 7.049 3.392 -1.289 0.916 RESID 306 (I): 1.316 0.574 3.298 -0.180 -1.026 -0.712 RESID 307 (C): 8.965 -0.512 3.114 1.013 5.325 1.180 RESID 308 (Q): -5.652 0.055 1.551 -1.428 -0.332 -0.423 RESID 309 (I): 8.246 -0.077 -1.156 1.710 -0.535 1.499 RESID 310 (C): 7.638 -0.579 ----- 4.627 0.831 0.829 RESID 311 (R): 1.018 -0.308 ----- -0.282 -1.417 -0.082 RESID 312 (P): ----- -0.204 0.427 1.003 -0.222 ----- DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 95 Average Difference: -0.607 +/- 3.275 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 112 Average Difference: 0.030 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 3.598 ppm Count: 99 Average Difference: -1.937 +/- 3.047 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 106 Average Difference: -0.088 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.615 ppm Count: 99 Average Difference: -0.449 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 95 Average Difference: -0.166 +/- 0.638 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.372 0.038 RESID 207 (P): C 178.375 178.375 175.924 2.451 RESID 207 (P): CA 63.767 63.767 63.248 0.519 RESID 207 (P): CB 30.886 30.886 30.522 0.364 RESID 208 (I): N 117.219 117.219 117.786 -0.567 RESID 208 (I): HA 4.536 4.536 4.504 0.032 RESID 208 (I): C 179.146 179.146 174.183 4.963 RESID 208 (I): CA 58.339 58.339 58.673 -0.334 RESID 208 (I): CB 42.331 42.331 41.672 0.659 RESID 208 (I): H 7.432 7.432 7.524 -0.092 RESID 209 (C): N 125.214 125.214 121.922 3.292 RESID 209 (C): HA 3.977 3.977 4.685 -0.708 RESID 209 (C): C 176.563 176.563 176.260 0.303 RESID 209 (C): CA 57.732 57.732 58.924 -1.192 RESID 209 (C): CB 30.994 30.994 28.189 2.805 RESID 209 (C): H 8.649 8.649 8.297 0.352 RESID 210 (S): N 125.162 125.162 123.010 2.152 RESID 210 (S): HA 4.033 4.033 4.290 -0.257 RESID 210 (S): C 179.627 179.627 175.036 4.591 RESID 210 (S): CA 61.188 61.188 60.569 0.619 RESID 210 (S): CB 63.246 63.246 62.980 0.266 RESID 210 (S): H 9.038 9.038 8.627 0.411 RESID 211 (F): N 120.857 120.857 118.442 2.415 RESID 211 (F): HA 4.402 4.402 4.648 -0.246 RESID 211 (F): C 176.944 176.944 176.193 0.751 RESID 211 (F): CA 60.438 60.438 59.718 0.721 RESID 211 (F): CB 40.057 40.057 39.857 0.200 RESID 211 (F): H 8.909 8.909 7.687 1.222 RESID 212 (C): N 116.889 116.889 115.009 1.880 RESID 212 (C): HA 4.950 4.950 4.882 0.068 RESID 212 (C): C 177.348 177.348 175.313 2.035 RESID 212 (C): CA 58.542 58.542 57.583 0.959 RESID 212 (C): CB 32.484 32.484 28.749 3.735 RESID 212 (C): H 8.193 8.193 7.812 0.381 RESID 213 (L): N 119.860 119.860 119.686 0.174 RESID 213 (L): HA 4.291 4.291 4.150 0.141 RESID 213 (L): C 177.769 177.769 176.507 1.262 RESID 213 (L): CA 57.071 57.071 55.603 1.468 RESID 213 (L): CB 38.065 38.065 39.370 -1.305 RESID 213 (L): H 8.078 8.078 7.931 0.147 RESID 214 (G): N 110.164 110.164 105.141 5.023 RESID 214 (G): C 179.682 179.682 174.055 5.627 RESID 214 (G): CA 43.393 43.393 43.653 -0.260 RESID 214 (G): H 9.083 9.083 7.569 1.514 RESID 215 (T): N 107.402 107.402 114.272 -6.870 RESID 215 (T): HA 4.911 4.911 4.434 0.477 RESID 215 (T): C 175.798 175.798 176.551 -0.753 RESID 215 (T): CA 60.287 60.287 60.444 -0.157 RESID 215 (T): CB 72.952 72.952 70.636 2.316 RESID 215 (T): H 7.886 7.886 8.192 -0.306 RESID 216 (K): N 120.544 120.544 120.143 0.401 RESID 216 (K): HA 4.940 4.940 4.332 0.608 RESID 216 (K): C 176.739 176.739 178.385 -1.646 RESID 216 (K): CA 57.260 57.260 59.726 -2.466 RESID 216 (K): CB 31.418 31.418 31.882 -0.464 RESID 216 (K): H 9.323 9.323 8.948 0.374 RESID 217 (E): N 117.960 117.960 116.993 0.967 RESID 217 (E): HA 4.178 4.178 4.309 -0.131 RESID 217 (E): C 177.263 177.263 176.384 0.879 RESID 217 (E): CA 57.289 57.289 57.278 0.011 RESID 217 (E): CB 30.212 30.212 29.715 0.497 RESID 217 (E): H 8.030 8.030 8.421 -0.391 RESID 218 (Q): N 117.536 117.536 118.457 -0.921 RESID 218 (Q): HA 3.930 3.930 4.623 -0.693 RESID 218 (Q): C 180.738 180.738 173.810 6.928 RESID 218 (Q): CA 55.303 55.303 55.022 0.282 RESID 218 (Q): CB 32.489 32.489 31.932 0.557 RESID 218 (Q): H 7.298 7.298 7.795 -0.497 RESID 219 (N): N 124.282 124.282 121.137 3.145 RESID 219 (N): HA 4.116 4.116 4.394 -0.278 RESID 219 (N): C 175.692 175.692 176.799 -1.107 RESID 219 (N): CA 51.233 51.233 51.557 -0.324 RESID 219 (N): CB 36.346 36.346 39.014 -2.668 RESID 219 (N): H 8.693 8.693 8.755 -0.062 RESID 220 (R): N 119.114 119.114 119.922 -0.808 RESID 220 (R): HA 3.984 3.984 3.945 0.039 RESID 220 (R): C 175.619 175.619 176.177 -0.558 RESID 220 (R): CA 59.703 59.703 59.509 0.194 RESID 220 (R): CB 29.998 29.998 30.184 -0.186 RESID 220 (R): H 8.074 8.074 8.670 -0.596 RESID 221 (E): N 116.768 116.768 117.186 -0.418 RESID 221 (E): HA 4.330 4.330 4.371 -0.041 RESID 221 (E): C 178.806 178.806 175.508 3.298 RESID 221 (E): CA 55.302 55.302 55.511 -0.209 RESID 221 (E): CB 29.462 29.462 28.156 1.306 RESID 221 (E): H 7.479 7.479 7.857 -0.378 RESID 222 (K): N 113.528 113.528 115.999 -2.471 RESID 222 (K): HA 3.504 3.504 3.783 -0.279 RESID 222 (K): C 178.780 178.780 175.125 3.655 RESID 222 (K): CA 56.933 56.933 57.495 -0.562 RESID 222 (K): CB 28.448 28.448 30.468 -2.020 RESID 222 (K): H 8.141 8.141 7.972 0.169 RESID 223 (K): N 118.859 118.859 119.142 -0.283 RESID 223 (K): HA 4.772 4.772 4.583 0.189 RESID 223 (K): C 180.241 180.241 174.215 6.026 RESID 223 (K): CA 53.025 53.025 53.143 -0.118 RESID 223 (K): CB 33.783 33.783 35.190 -1.407 RESID 223 (K): H 7.704 7.704 7.736 -0.032 RESID 224 (P): HA 4.170 4.170 5.080 -0.910 RESID 224 (P): CA 63.143 63.143 62.006 1.137 RESID 224 (P): CB 31.879 31.879 32.532 -0.653 RESID 225 (E): N 124.417 124.417 123.391 1.026 RESID 225 (E): HA 4.099 4.099 4.514 -0.415 RESID 225 (E): C 180.423 180.423 174.180 6.243 RESID 225 (E): CA 56.664 56.664 55.667 0.997 RESID 225 (E): CB 31.525 31.525 32.891 -1.366 RESID 225 (E): H 8.153 8.153 9.033 -0.880 RESID 226 (E): N 124.253 124.253 122.932 1.321 RESID 226 (E): HA 4.095 4.095 4.212 -0.117 RESID 226 (E): C 178.924 178.924 175.395 3.529 RESID 226 (E): CA 56.785 56.785 57.345 -0.560 RESID 226 (E): CB 30.105 30.105 30.450 -0.345 RESID 226 (E): H 8.331 8.331 8.412 -0.081 RESID 227 (L): N 116.619 116.619 124.454 -7.835 RESID 227 (L): HA 4.407 4.407 4.363 0.044 RESID 227 (L): C 175.875 175.875 176.541 -0.666 RESID 227 (L): CA 53.774 53.774 54.306 -0.532 RESID 227 (L): CB 43.487 43.487 43.226 0.261 RESID 227 (L): H 8.134 8.134 8.362 -0.228 RESID 228 (I): N 121.137 121.137 125.883 -4.746 RESID 228 (I): HA 4.328 4.328 4.199 0.129 RESID 228 (I): C 178.208 178.208 174.992 3.216 RESID 228 (I): CA 59.563 59.563 60.755 -1.192 RESID 228 (I): CB 38.786 38.786 36.438 2.348 RESID 228 (I): H 8.532 8.532 8.887 -0.355 RESID 229 (S): N 118.669 118.669 123.019 -4.350 RESID 229 (S): HA 5.441 5.441 4.774 0.667 RESID 229 (S): C 180.829 180.829 174.133 6.696 RESID 229 (S): CA 57.125 57.125 57.311 -0.186 RESID 229 (S): CB 65.532 65.532 63.829 1.703 RESID 229 (S): H 8.551 8.551 8.381 0.170 RESID 230 (C): N 127.734 127.734 123.925 3.809 RESID 230 (C): HA 4.395 4.395 4.600 -0.205 RESID 230 (C): C 175.619 175.619 176.151 -0.532 RESID 230 (C): CA 59.416 59.416 58.777 0.639 RESID 230 (C): CB 30.642 30.642 28.824 1.818 RESID 230 (C): H 9.173 9.173 8.431 0.743 RESID 231 (A): N 134.201 134.201 130.350 3.851 RESID 231 (A): HA 4.107 4.107 4.376 -0.269 RESID 231 (A): C 176.556 176.556 177.003 -0.447 RESID 231 (A): CA 54.665 54.665 53.289 1.376 RESID 231 (A): CB 19.545 19.545 18.132 1.413 RESID 231 (A): H 9.264 9.264 9.042 0.222 RESID 232 (D): N 118.648 118.648 117.277 1.371 RESID 232 (D): HA 4.833 4.833 4.737 0.096 RESID 232 (D): C 176.623 176.623 176.690 -0.067 RESID 232 (D): CA 56.777 56.777 55.535 1.242 RESID 232 (D): CB 43.468 43.468 42.961 0.507 RESID 232 (D): H 8.878 8.878 7.836 1.042 RESID 233 (C): N 119.116 119.116 115.610 3.506 RESID 233 (C): HA 4.907 4.907 4.984 -0.077 RESID 233 (C): C 176.778 176.778 176.226 0.552 RESID 233 (C): CA 59.007 59.007 59.086 -0.079 RESID 233 (C): CB 32.707 32.707 30.811 1.896 RESID 233 (C): H 8.462 8.462 7.856 0.606 RESID 234 (G): N 111.890 111.890 110.474 1.416 RESID 234 (G): C 180.408 180.408 174.475 5.933 RESID 234 (G): CA 46.126 46.126 44.822 1.304 RESID 234 (G): H 7.611 7.611 7.966 -0.355 RESID 235 (N): N 122.613 122.613 122.356 0.257 RESID 235 (N): HA 4.658 4.658 4.475 0.183 RESID 235 (N): C 177.177 177.177 175.257 1.920 RESID 235 (N): CA 54.845 54.845 54.756 0.089 RESID 235 (N): CB 39.021 39.021 38.511 0.510 RESID 235 (N): H 9.045 9.045 7.865 1.180 RESID 236 (S): N 118.377 118.377 119.201 -0.824 RESID 236 (S): HA 6.012 6.012 5.272 0.740 RESID 236 (S): C 180.053 180.053 173.688 6.365 RESID 236 (S): CA 57.368 57.368 57.951 -0.583 RESID 236 (S): CB 66.815 66.815 66.068 0.747 RESID 236 (S): H 8.878 8.878 8.209 0.669 RESID 237 (G): N 106.459 106.459 106.630 -0.171 RESID 237 (G): C 180.702 180.702 172.342 8.360 RESID 237 (G): CA 44.835 44.835 45.070 -0.235 RESID 237 (G): H 8.899 8.899 7.813 1.086 RESID 238 (H): N 124.158 124.158 121.384 2.774 RESID 238 (H): HA 4.979 4.979 4.848 0.131 RESID 238 (H): C 178.842 178.842 174.689 4.153 RESID 238 (H): CA 56.387 56.387 55.379 1.008 RESID 238 (H): CB 30.567 30.567 29.385 1.182 RESID 238 (H): H 8.758 8.758 7.794 0.964 RESID 239 (P): HA 3.645 3.645 3.798 -0.153 RESID 239 (P): CA 66.598 66.598 65.995 0.603 RESID 239 (P): CB 31.311 31.311 31.695 -0.384 RESID 240 (S): N 112.141 112.141 113.939 -1.798 RESID 240 (S): HA 4.080 4.080 4.181 -0.101 RESID 240 (S): C 174.410 174.410 176.738 -2.328 RESID 240 (S): CA 61.053 61.053 61.749 -0.696 RESID 240 (S): H 9.455 9.455 8.467 0.988 RESID 241 (C): N 125.662 125.662 120.106 5.556 RESID 241 (C): HA 3.916 3.916 4.221 -0.305 RESID 241 (C): C 177.170 177.170 175.942 1.228 RESID 241 (C): CA 63.436 63.436 61.190 2.246 RESID 241 (C): CB 29.452 29.452 27.003 2.449 RESID 241 (C): H 7.098 7.098 8.337 -1.239 RESID 242 (L): N 119.600 119.600 117.193 2.407 RESID 242 (L): HA 3.254 3.254 3.848 -0.594 RESID 242 (L): C 178.690 178.690 175.713 2.977 RESID 242 (L): CA 55.586 55.586 54.348 1.238 RESID 242 (L): CB 41.140 41.140 41.533 -0.394 RESID 242 (L): H 7.540 7.540 7.452 0.088 RESID 243 (K): N 111.997 111.997 115.236 -3.239 RESID 243 (K): HA 3.681 3.681 3.932 -0.251 RESID 243 (K): C 177.204 177.204 175.638 1.566 RESID 243 (K): CA 56.885 56.885 56.997 -0.112 RESID 243 (K): CB 28.150 28.150 29.254 -1.104 RESID 243 (K): H 7.341 7.341 7.321 0.020 RESID 244 (F): N 118.379 118.379 119.204 -0.825 RESID 244 (F): HA 4.912 4.912 4.643 0.269 RESID 244 (F): C 176.599 176.599 176.017 0.582 RESID 244 (F): CA 53.419 53.419 55.145 -1.726 RESID 244 (F): CB 38.367 38.367 39.894 -1.527 RESID 244 (F): H 7.799 7.799 8.585 -0.786 RESID 245 (S): N 120.314 120.314 117.134 3.180 RESID 245 (S): HA 4.694 4.694 4.763 -0.069 RESID 245 (S): C 179.449 179.449 174.178 5.271 RESID 245 (S): CA 56.382 56.382 56.637 -0.255 RESID 245 (S): CB 62.474 62.474 63.943 -1.469 RESID 245 (S): H 8.507 8.507 8.579 -0.072 RESID 246 (P): HA 4.237 4.237 4.223 0.014 RESID 246 (P): C 175.720 175.720 178.711 -2.991 RESID 246 (P): CA 66.068 66.068 66.150 -0.082 RESID 246 (P): CB 31.676 31.676 31.961 -0.285 RESID 247 (E): N 116.661 116.661 118.430 -1.769 RESID 247 (E): HA 3.947 3.947 4.089 -0.142 RESID 247 (E): C 174.525 174.525 178.642 -4.117 RESID 247 (E): CA 60.126 60.126 59.282 0.844 RESID 247 (E): CB 28.702 28.702 29.219 -0.517 RESID 247 (E): H 8.670 8.670 8.484 0.186 RESID 248 (L): N 123.718 123.718 121.446 2.272 RESID 248 (L): HA 4.034 4.034 4.315 -0.281 RESID 248 (L): C 175.452 175.452 178.941 -3.489 RESID 248 (L): CA 57.924 57.924 57.366 0.558 RESID 248 (L): CB 41.611 41.611 41.321 0.290 RESID 248 (L): H 7.775 7.775 8.094 -0.319 RESID 249 (T): N 115.509 115.509 116.017 -0.508 RESID 249 (T): HA 4.284 4.284 4.066 0.218 RESID 249 (T): C 178.469 178.469 176.802 1.667 RESID 249 (T): CA 68.032 68.032 67.459 0.573 RESID 249 (T): CB 67.965 67.965 68.607 -0.642 RESID 249 (T): H 8.117 8.117 8.677 -0.560 RESID 250 (V): N 117.059 117.059 120.425 -3.366 RESID 250 (V): HA 3.495 3.495 3.815 -0.320 RESID 250 (V): C 175.032 175.032 177.812 -2.780 RESID 250 (V): CA 66.232 66.232 65.198 1.034 RESID 250 (V): CB 31.938 31.938 31.282 0.656 RESID 250 (V): H 7.192 7.192 7.505 -0.313 RESID 251 (R): N 119.052 119.052 120.538 -1.486 RESID 251 (R): HA 4.032 4.032 4.115 -0.083 RESID 251 (R): C 173.623 173.623 179.323 -5.700 RESID 251 (R): CA 59.080 59.080 58.559 0.521 RESID 251 (R): CB 29.660 29.660 29.829 -0.169 RESID 251 (R): H 7.274 7.274 8.008 -0.734 RESID 252 (V): N 115.485 115.485 119.712 -4.227 RESID 252 (V): HA 3.788 3.788 3.736 0.052 RESID 252 (V): C 175.012 175.012 178.054 -3.042 RESID 252 (V): CA 65.351 65.351 66.441 -1.089 RESID 252 (V): CB 31.125 31.125 31.499 -0.374 RESID 252 (V): H 8.594 8.594 8.505 0.089 RESID 253 (K): N 118.099 118.099 119.491 -1.392 RESID 253 (K): HA 4.053 4.053 4.063 -0.010 RESID 253 (K): C 176.505 176.505 177.088 -0.583 RESID 253 (K): CA 58.822 58.822 58.757 0.065 RESID 253 (K): CB 32.331 32.331 32.135 0.196 RESID 253 (K): H 7.561 7.561 7.567 -0.006 RESID 254 (A): N 119.885 119.885 119.918 -0.033 RESID 254 (A): HA 4.564 4.564 4.479 0.085 RESID 254 (A): C 177.019 177.019 176.696 0.323 RESID 254 (A): CA 51.498 51.498 52.164 -0.666 RESID 254 (A): CB 19.538 19.538 19.814 -0.276 RESID 254 (A): H 7.312 7.312 7.458 -0.146 RESID 255 (L): N 119.729 119.729 118.208 1.521 RESID 255 (L): HA 4.700 4.700 4.738 -0.038 RESID 255 (L): C 177.988 177.988 176.086 1.902 RESID 255 (L): CA 53.270 53.270 52.879 0.391 RESID 255 (L): CB 44.412 44.412 45.578 -1.166 RESID 255 (L): H 7.573 7.573 7.620 -0.047 RESID 256 (R): HA 4.452 4.452 4.190 0.262 RESID 256 (R): C 178.852 178.852 175.913 2.939 RESID 256 (R): CA 55.286 55.286 56.362 -1.076 RESID 256 (R): CB 28.297 28.297 29.290 -0.993 RESID 257 (W): N 131.839 131.839 126.931 4.908 RESID 257 (W): HA 4.428 4.428 4.635 -0.207 RESID 257 (W): C 179.085 179.085 174.953 4.132 RESID 257 (W): CA 59.359 59.359 57.589 1.770 RESID 257 (W): CB 29.381 29.381 30.886 -1.505 RESID 257 (W): H 8.516 8.516 8.060 0.456 RESID 258 (Q): N 124.273 124.273 124.871 -0.598 RESID 258 (Q): HA 5.153 5.153 4.200 0.953 RESID 258 (Q): C 180.123 180.123 173.803 6.320 RESID 258 (Q): CA 52.232 52.232 53.539 -1.307 RESID 258 (Q): CB 33.268 33.268 31.499 1.769 RESID 258 (Q): H 7.617 7.617 7.544 0.073 RESID 259 (C): N 121.865 121.865 118.839 3.026 RESID 259 (C): HA 3.856 3.856 3.795 0.061 RESID 259 (C): C 177.759 177.759 176.491 1.268 RESID 259 (C): CA 57.285 57.285 57.279 0.006 RESID 259 (C): CB 30.907 30.907 28.426 2.481 RESID 259 (C): H 8.867 8.867 8.118 0.749 RESID 260 (I): N 116.777 116.777 119.853 -3.076 RESID 260 (I): HA 3.658 3.658 3.617 0.041 RESID 260 (I): C 177.086 177.086 175.733 1.353 RESID 260 (I): CA 63.631 63.631 64.405 -0.774 RESID 260 (I): CB 38.314 38.314 38.333 -0.019 RESID 260 (I): H 8.394 8.394 8.509 -0.115 RESID 261 (E): N 120.777 120.777 117.874 2.903 RESID 261 (E): HA 4.091 4.091 4.160 -0.069 RESID 261 (E): C 175.124 175.124 177.243 -2.119 RESID 261 (E): CA 58.624 58.624 58.096 0.528 RESID 261 (E): CB 29.914 29.914 29.670 0.244 RESID 261 (E): H 8.004 8.004 8.043 -0.039 RESID 262 (C): N 121.331 121.331 117.176 4.155 RESID 262 (C): HA 3.894 3.894 4.571 -0.677 RESID 262 (C): C 178.151 178.151 174.802 3.349 RESID 262 (C): CA 61.122 61.122 59.010 2.112 RESID 262 (C): CB 31.166 31.166 28.662 2.504 RESID 262 (C): H 7.709 7.709 7.455 0.254 RESID 263 (K): N 118.419 118.419 122.249 -3.830 RESID 263 (K): HA 3.388 3.388 4.113 -0.725 RESID 263 (K): C 177.499 177.499 176.789 0.710 RESID 263 (K): CA 57.211 57.211 57.894 -0.683 RESID 263 (K): CB 31.819 31.819 32.852 -1.033 RESID 263 (K): H 7.389 7.389 8.174 -0.785 RESID 264 (T): N 117.564 117.564 113.942 3.622 RESID 264 (T): HA 4.389 4.389 4.595 -0.206 RESID 264 (T): C 180.560 180.560 173.094 7.466 RESID 264 (T): CA 58.624 58.624 59.922 -1.298 RESID 264 (T): CB 71.649 71.649 72.064 -0.414 RESID 264 (T): H 7.894 7.894 7.786 0.108 RESID 265 (C): N 125.216 125.216 120.732 4.484 RESID 265 (C): HA 3.909 3.909 4.467 -0.558 RESID 265 (C): C 175.325 175.325 176.017 -0.692 RESID 265 (C): CA 58.449 58.449 58.898 -0.449 RESID 265 (C): CB 30.989 30.989 27.964 3.025 RESID 265 (C): H 8.658 8.658 8.816 -0.158 RESID 266 (S): N 125.110 125.110 120.901 4.209 RESID 266 (S): HA 4.088 4.088 4.310 -0.222 RESID 266 (S): C 179.926 179.926 176.192 3.734 RESID 266 (S): CA 62.317 62.317 60.352 1.965 RESID 266 (S): CB 64.532 64.532 62.819 1.713 RESID 266 (S): H 8.606 8.606 7.724 0.882 RESID 267 (S): N 117.213 117.213 118.102 -0.889 RESID 267 (S): HA 4.789 4.789 4.429 0.360 RESID 267 (S): C 178.673 178.673 176.231 2.442 RESID 267 (S): CA 59.413 59.413 61.426 -2.013 RESID 267 (S): CB 64.262 64.262 63.568 0.694 RESID 267 (S): H 8.711 8.711 7.591 1.120 RESID 268 (C): N 119.141 119.141 116.279 2.862 RESID 268 (C): HA 4.379 4.379 4.734 -0.355 RESID 268 (C): CA 59.273 59.273 58.646 0.627 RESID 268 (C): CB 30.931 30.931 28.697 2.234 RESID 268 (C): H 8.218 8.218 8.176 0.042 RESID 269 (R): N 120.652 120.652 121.063 -0.411 RESID 269 (R): HA 4.103 4.103 4.159 -0.056 RESID 269 (R): C 178.452 178.452 174.519 3.933 RESID 269 (R): CA 56.760 56.760 56.842 -0.082 RESID 269 (R): CB 27.905 27.905 27.499 0.406 RESID 269 (R): H 7.933 7.933 8.165 -0.232 RESID 270 (D): N 120.976 120.976 118.651 2.325 RESID 270 (D): HA 4.778 4.778 4.806 -0.028 RESID 270 (D): C 176.416 176.416 175.978 0.438 RESID 270 (D): CA 54.013 54.013 53.155 0.858 RESID 270 (D): CB 42.466 42.466 43.893 -1.427 RESID 270 (D): H 8.327 8.327 8.326 0.001 RESID 271 (Q): N 123.917 123.917 124.149 -0.232 RESID 271 (Q): HA 4.241 4.241 4.283 -0.042 RESID 271 (Q): C 176.734 176.734 177.185 -0.451 RESID 271 (Q): CA 56.684 56.684 57.126 -0.442 RESID 271 (Q): CB 29.126 29.126 29.553 -0.427 RESID 271 (Q): H 8.799 8.799 8.632 0.167 RESID 272 (G): N 108.773 108.773 106.847 1.926 RESID 272 (G): C 179.239 179.239 174.658 4.581 RESID 272 (G): CA 45.611 45.611 45.474 0.137 RESID 272 (G): H 8.668 8.668 8.390 0.278 RESID 273 (K): N 120.537 120.537 121.196 -0.659 RESID 273 (K): HA 4.752 4.752 4.262 0.490 RESID 273 (K): C 177.129 177.129 178.161 -1.032 RESID 273 (K): CA 55.910 55.910 57.023 -1.113 RESID 273 (K): CB 32.762 32.762 32.512 0.250 RESID 273 (K): H 7.737 7.737 8.494 -0.757 RESID 274 (N): HA 4.554 4.554 4.594 -0.040 RESID 274 (N): C 178.244 178.244 177.105 1.139 RESID 274 (N): CA 53.598 53.598 54.639 -1.041 RESID 274 (N): CB 38.361 38.361 37.797 0.564 RESID 275 (A): N 125.026 125.026 123.792 1.234 RESID 275 (A): HA 4.346 4.346 4.318 0.028 RESID 275 (A): C 175.867 175.867 179.299 -3.432 RESID 275 (A): CA 52.631 52.631 54.738 -2.107 RESID 275 (A): CB 18.932 18.932 18.615 0.317 RESID 275 (A): H 8.436 8.436 7.892 0.544 RESID 276 (D): N 119.041 119.041 116.157 2.884 RESID 276 (D): HA 4.486 4.486 4.478 0.008 RESID 276 (D): C 177.148 177.148 176.823 0.325 RESID 276 (D): CA 55.237 55.237 56.386 -1.149 RESID 276 (D): CB 40.461 40.461 40.690 -0.229 RESID 276 (D): H 8.329 8.329 7.836 0.493 RESID 277 (N): N 116.150 116.150 115.949 0.201 RESID 277 (N): HA 4.708 4.708 4.635 0.073 RESID 277 (N): C 179.306 179.306 174.949 4.357 RESID 277 (N): CA 52.664 52.664 52.885 -0.221 RESID 277 (N): CB 38.477 38.477 39.131 -0.654 RESID 277 (N): H 8.300 8.300 7.984 0.316 RESID 278 (M): N 119.303 119.303 118.336 0.967 RESID 278 (M): HA 4.386 4.386 4.202 0.184 RESID 278 (M): C 179.724 179.724 175.471 4.253 RESID 278 (M): CA 55.470 55.470 56.651 -1.181 RESID 278 (M): CB 34.682 34.682 33.894 0.788 RESID 278 (M): H 7.618 7.618 7.673 -0.055 RESID 279 (L): N 125.212 125.212 119.642 5.570 RESID 279 (L): HA 4.102 4.102 4.121 -0.019 RESID 279 (L): C 178.970 178.970 175.313 3.657 RESID 279 (L): CA 53.491 53.491 52.227 1.264 RESID 279 (L): CB 43.629 43.629 42.097 1.532 RESID 279 (L): H 8.360 8.360 8.394 -0.034 RESID 280 (F): N 117.908 117.908 121.830 -3.922 RESID 280 (F): HA 5.669 5.669 4.873 0.796 RESID 280 (F): C 177.956 177.956 175.878 2.078 RESID 280 (F): CA 55.228 55.228 55.722 -0.494 RESID 280 (F): CB 40.577 40.577 39.242 1.335 RESID 280 (F): H 8.196 8.196 8.056 0.140 RESID 281 (C): N 125.155 125.155 125.510 -0.355 RESID 281 (C): HA 4.776 4.776 4.782 -0.006 RESID 281 (C): C 174.789 174.789 176.127 -1.338 RESID 281 (C): CA 59.909 59.909 58.942 0.967 RESID 281 (C): CB 31.958 31.958 28.985 2.973 RESID 281 (C): H 9.346 9.346 8.660 0.686 RESID 282 (D): N 131.735 131.735 128.357 3.378 RESID 282 (D): HA 4.620 4.620 4.678 -0.058 RESID 282 (D): C 178.276 178.276 176.141 2.135 RESID 282 (D): CA 57.913 57.913 56.425 1.488 RESID 282 (D): CB 42.929 42.929 41.217 1.712 RESID 282 (D): H 9.475 9.475 9.007 0.468 RESID 283 (S): N 116.429 116.429 112.392 4.037 RESID 283 (S): HA 4.612 4.612 4.696 -0.084 RESID 283 (S): C 178.316 178.316 175.322 2.994 RESID 283 (S): CA 59.403 59.403 59.870 -0.466 RESID 283 (S): CB 63.466 63.466 65.108 -1.641 RESID 283 (S): H 9.715 9.715 7.695 2.020 RESID 284 (C): N 118.698 118.698 113.881 4.817 RESID 284 (C): HA 4.647 4.647 4.763 -0.116 RESID 284 (C): C 179.797 179.797 174.158 5.639 RESID 284 (C): CA 58.682 58.682 57.447 1.235 RESID 284 (C): CB 33.336 33.336 29.850 3.486 RESID 284 (C): H 8.070 8.070 7.643 0.427 RESID 285 (D): N 120.561 120.561 119.666 0.895 RESID 285 (D): HA 4.755 4.755 4.491 0.264 RESID 285 (D): C 178.127 178.127 175.293 2.834 RESID 285 (D): CA 57.283 57.283 55.952 1.331 RESID 285 (D): CB 45.137 45.137 39.899 5.238 RESID 285 (D): H 8.112 8.112 8.364 -0.252 RESID 286 (R): N 119.824 119.824 119.789 0.035 RESID 286 (R): HA 4.041 4.041 4.438 -0.397 RESID 286 (R): C 177.351 177.351 176.507 0.844 RESID 286 (R): CA 58.666 58.666 55.820 2.846 RESID 286 (R): CB 31.591 31.591 31.026 0.565 RESID 286 (R): H 8.916 8.916 7.511 1.405 RESID 287 (G): N 106.136 106.136 110.325 -4.189 RESID 287 (G): C 181.046 181.046 172.702 8.344 RESID 287 (G): CA 44.108 44.108 44.536 -0.428 RESID 287 (G): H 9.056 9.056 8.621 0.435 RESID 288 (F): N 119.000 119.000 122.664 -3.664 RESID 288 (F): HA 5.474 5.474 4.706 0.768 RESID 288 (F): C 177.169 177.169 174.930 2.239 RESID 288 (F): CA 56.048 56.048 56.777 -0.729 RESID 288 (F): CB 44.719 44.719 43.119 1.600 RESID 288 (F): H 8.705 8.705 8.661 0.044 RESID 289 (H): N 122.062 122.062 123.752 -1.690 RESID 289 (H): HA 4.661 4.661 4.398 0.263 RESID 289 (H): C 175.027 175.027 176.228 -1.201 RESID 289 (H): CA 58.441 58.441 58.124 0.317 RESID 289 (H): CB 30.009 30.009 30.633 -0.624 RESID 289 (H): H 8.755 8.755 8.639 0.116 RESID 290 (M): N 124.713 124.713 121.784 2.929 RESID 290 (M): HA 3.849 3.849 3.886 -0.037 RESID 290 (M): C 174.913 174.913 178.300 -3.387 RESID 290 (M): CA 61.039 61.039 60.719 0.320 RESID 290 (M): CB 32.635 32.635 32.886 -0.251 RESID 290 (M): H 8.946 8.946 8.927 0.019 RESID 291 (E): N 115.775 115.775 116.155 -0.380 RESID 291 (E): HA 4.237 4.237 4.274 -0.037 RESID 291 (E): C 176.818 176.818 176.871 -0.053 RESID 291 (E): CA 58.340 58.340 58.372 -0.032 RESID 291 (E): CB 28.537 28.537 29.494 -0.957 RESID 291 (E): H 9.868 9.868 8.855 1.013 RESID 292 (C): N 118.568 118.568 117.183 1.385 RESID 292 (C): HA 4.378 4.378 4.497 -0.119 RESID 292 (C): C 177.626 177.626 175.511 2.115 RESID 292 (C): CA 60.264 60.264 59.218 1.046 RESID 292 (C): CB 30.836 30.836 26.392 4.444 RESID 292 (C): H 7.795 7.795 7.738 0.057 RESID 293 (C): N 119.120 119.120 120.691 -1.571 RESID 293 (C): HA 4.213 4.213 4.389 -0.176 RESID 293 (C): C 181.398 181.398 173.082 8.316 RESID 293 (C): CA 61.151 61.151 61.188 -0.037 RESID 293 (C): CB 29.148 29.148 28.947 0.201 RESID 293 (C): H 6.903 6.903 7.811 -0.908 RESID 294 (D): N 119.087 119.087 126.853 -7.766 RESID 294 (D): HA 4.904 4.904 5.015 -0.111 RESID 294 (D): CA 50.151 50.151 51.425 -1.274 RESID 294 (D): CB 43.224 43.224 43.478 -0.254 RESID 294 (D): H 7.886 7.886 8.535 -0.649 RESID 295 (P): HA 5.148 5.148 4.652 0.496 RESID 295 (P): CA 62.306 62.306 61.729 0.577 RESID 295 (P): CB 32.939 32.939 31.173 1.766 RESID 296 (P): HA 4.203 4.203 4.394 -0.191 RESID 296 (P): C 176.442 176.442 176.591 -0.149 RESID 296 (P): CA 63.385 63.385 63.471 -0.086 RESID 296 (P): CB 32.020 32.020 32.215 -0.195 RESID 297 (L): N 122.426 122.426 123.096 -0.670 RESID 297 (L): HA 4.633 4.633 4.535 0.098 RESID 297 (L): C 176.489 176.489 177.888 -1.399 RESID 297 (L): CA 53.747 53.747 54.551 -0.804 RESID 297 (L): CB 44.388 44.388 42.637 1.751 RESID 297 (L): H 7.748 7.748 8.512 -0.764 RESID 298 (T): HA 4.311 4.311 4.347 -0.036 RESID 298 (T): C 179.279 179.279 174.808 4.471 RESID 298 (T): CA 61.422 61.422 63.321 -1.899 RESID 298 (T): CB 69.485 69.485 69.745 -0.260 RESID 299 (R): N 119.963 119.963 118.994 0.969 RESID 299 (R): HA 4.409 4.409 4.449 -0.040 RESID 299 (R): C 178.617 178.617 174.328 4.289 RESID 299 (R): CA 54.247 54.247 54.881 -0.634 RESID 299 (R): CB 32.795 32.795 31.372 1.423 RESID 299 (R): H 7.386 7.386 7.506 -0.120 RESID 300 (M): N 123.915 123.915 121.039 2.876 RESID 300 (M): HA 4.425 4.425 4.543 -0.118 RESID 300 (M): C 178.876 178.876 175.409 3.467 RESID 300 (M): CA 53.493 53.493 53.303 0.190 RESID 300 (M): CB 31.377 31.377 33.122 -1.745 RESID 300 (M): H 8.747 8.747 8.373 0.374 RESID 301 (P): HA 4.413 4.413 4.508 -0.095 RESID 301 (P): C 177.053 177.053 176.323 0.730 RESID 301 (P): CA 62.852 62.852 62.481 0.371 RESID 301 (P): CB 32.085 32.085 32.399 -0.314 RESID 302 (K): N 121.496 121.496 125.850 -4.354 RESID 302 (K): HA 4.403 4.403 4.193 0.210 RESID 302 (K): C 176.428 176.428 176.963 -0.535 RESID 302 (K): CA 55.624 55.624 56.585 -0.961 RESID 302 (K): CB 32.934 32.934 31.872 1.062 RESID 302 (K): H 8.439 8.439 8.472 -0.033 RESID 303 (G): N 110.749 110.749 112.722 -1.973 RESID 303 (G): C 180.490 180.490 173.268 7.222 RESID 303 (G): CA 44.422 44.422 44.633 -0.211 RESID 303 (G): H 8.246 8.246 8.057 0.189 RESID 304 (M): N 120.938 120.938 121.262 -0.324 RESID 304 (M): HA 4.424 4.424 4.762 -0.338 RESID 304 (M): C 177.863 177.863 175.624 2.239 RESID 304 (M): CA 56.367 56.367 55.429 0.938 RESID 304 (M): CB 33.525 33.525 34.166 -0.640 RESID 304 (M): H 8.264 8.264 8.264 0.000 RESID 305 (W): N 128.836 128.836 126.824 2.012 RESID 305 (W): HA 4.562 4.562 4.987 -0.425 RESID 305 (W): C 180.941 180.941 173.828 7.113 RESID 305 (W): CA 59.611 59.611 56.445 3.166 RESID 305 (W): CB 30.463 30.463 32.057 -1.594 RESID 305 (W): H 9.555 9.555 9.125 0.430 RESID 306 (I): N 126.194 126.194 125.975 0.219 RESID 306 (I): HA 4.768 4.768 4.014 0.754 RESID 306 (I): C 178.370 178.370 174.541 3.829 RESID 306 (I): CA 57.668 57.668 57.568 0.100 RESID 306 (I): CB 39.435 39.435 39.573 -0.138 RESID 306 (I): H 6.871 6.871 7.393 -0.522 RESID 307 (C): N 132.227 132.227 124.421 7.806 RESID 307 (C): HA 3.361 3.361 3.549 -0.188 RESID 307 (C): C 178.670 178.670 176.064 2.606 RESID 307 (C): CA 57.976 57.976 57.256 0.720 RESID 307 (C): CB 34.859 34.859 28.828 6.031 RESID 307 (C): H 9.208 9.208 7.793 1.415 RESID 308 (Q): N 113.729 113.729 120.834 -7.105 RESID 308 (Q): HA 3.946 3.946 3.851 0.095 RESID 308 (Q): C 177.272 177.272 177.115 0.157 RESID 308 (Q): CA 56.675 56.675 58.392 -1.717 RESID 308 (Q): CB 27.957 27.957 28.380 -0.423 RESID 308 (Q): H 7.881 7.881 8.332 -0.451 RESID 309 (I): N 124.882 124.882 117.718 7.164 RESID 309 (I): HA 3.832 3.832 3.879 -0.047 RESID 309 (I): C 175.190 175.190 176.642 -1.452 RESID 309 (I): CA 64.170 64.170 63.131 1.039 RESID 309 (I): CB 37.521 37.521 37.660 -0.139 RESID 309 (I): H 8.785 8.785 7.229 1.556 RESID 310 (C): N 124.112 124.112 117.451 6.661 RESID 310 (C): HA 3.759 3.759 4.379 -0.620 RESID 310 (C): CA 63.763 63.763 59.066 4.697 RESID 310 (C): CB 29.277 29.277 27.730 1.547 RESID 310 (C): H 8.145 8.145 7.284 0.861 RESID 311 (R): N 119.148 119.148 119.248 -0.100 RESID 311 (R): HA 4.368 4.368 4.746 -0.378 RESID 311 (R): CA 53.726 53.726 53.469 0.257 RESID 311 (R): CB 30.758 30.758 30.798 -0.040 RESID 311 (R): H 7.926 7.926 7.359 0.567 RESID 312 (P): HA 4.479 4.479 4.466 0.013 RESID 312 (P): C 177.008 177.008 176.244 0.764 RESID 312 (P): CA 63.475 63.475 62.591 0.884 RESID 312 (P): CB 31.987 31.987 32.316 -0.329 N HA C CA CB H RESID 208 (I): -0.567 0.032 4.963 -0.334 0.659 -0.092 RESID 209 (C): 3.292 -0.708 0.303 -1.192 2.805 0.352 RESID 210 (S): 2.152 -0.257 4.591 0.619 0.266 0.411 RESID 211 (F): 2.415 -0.246 0.751 0.721 0.200 1.222 RESID 212 (C): 1.880 0.068 2.035 0.959 3.735 0.381 RESID 213 (L): 0.174 0.141 1.262 1.468 -1.305 0.147 RESID 214 (G): 5.023 ----- 5.627 -0.260 ----- 1.514 RESID 215 (T): -6.870 0.477 -0.753 -0.157 2.316 -0.306 RESID 216 (K): 0.401 0.608 -1.646 -2.466 -0.464 0.374 RESID 217 (E): 0.967 -0.131 0.879 0.011 0.497 -0.391 RESID 218 (Q): -0.921 -0.693 6.928 0.282 0.557 -0.497 RESID 219 (N): 3.145 -0.278 -1.107 -0.324 -2.668 -0.062 RESID 220 (R): -0.808 0.039 -0.558 0.194 -0.186 -0.596 RESID 221 (E): -0.418 -0.041 3.298 -0.209 1.306 -0.378 RESID 222 (K): -2.471 -0.279 3.655 -0.562 -2.020 0.169 RESID 223 (K): -0.283 0.189 6.026 -0.118 -1.407 -0.032 RESID 224 (P): ----- -0.910 ----- 1.137 -0.653 ----- RESID 225 (E): 1.026 -0.415 6.243 0.997 -1.366 -0.880 RESID 226 (E): 1.321 -0.117 3.529 -0.560 -0.345 -0.081 RESID 227 (L): -7.835 0.044 -0.666 -0.532 0.261 -0.228 RESID 228 (I): -4.746 0.129 3.216 -1.192 2.348 -0.355 RESID 229 (S): -4.350 0.667 6.696 -0.186 1.703 0.170 RESID 230 (C): 3.809 -0.205 -0.532 0.639 1.818 0.743 RESID 231 (A): 3.851 -0.269 -0.447 1.376 1.413 0.222 RESID 232 (D): 1.371 0.096 -0.067 1.242 0.507 1.042 RESID 233 (C): 3.506 -0.077 0.552 -0.079 1.896 0.606 RESID 234 (G): 1.416 ----- 5.933 1.304 ----- -0.355 RESID 235 (N): 0.257 0.183 1.920 0.089 0.510 1.180 RESID 236 (S): -0.824 0.740 6.365 -0.583 0.747 0.669 RESID 237 (G): -0.171 ----- 8.360 -0.235 ----- 1.086 RESID 238 (H): 2.774 0.131 4.153 1.008 1.182 0.964 RESID 239 (P): ----- -0.153 ----- 0.603 -0.384 ----- RESID 240 (S): -1.798 -0.101 -2.328 -0.696 ----- 0.988 RESID 241 (C): 5.556 -0.305 1.228 2.246 2.449 -1.239 RESID 242 (L): 2.407 -0.594 2.977 1.238 -0.394 0.088 RESID 243 (K): -3.239 -0.251 1.566 -0.112 -1.104 0.020 RESID 244 (F): -0.825 0.269 0.582 -1.726 -1.527 -0.786 RESID 245 (S): 3.180 -0.069 5.271 -0.255 -1.469 -0.072 RESID 246 (P): ----- 0.014 -2.991 -0.082 -0.285 ----- RESID 247 (E): -1.769 -0.142 -4.117 0.844 -0.517 0.186 RESID 248 (L): 2.272 -0.281 -3.489 0.558 0.290 -0.319 RESID 249 (T): -0.508 0.218 1.667 0.573 -0.642 -0.560 RESID 250 (V): -3.366 -0.320 -2.780 1.034 0.656 -0.313 RESID 251 (R): -1.486 -0.083 -5.700 0.521 -0.169 -0.734 RESID 252 (V): -4.227 0.052 -3.042 -1.089 -0.374 0.089 RESID 253 (K): -1.392 -0.010 -0.583 0.065 0.196 -0.006 RESID 254 (A): -0.033 0.085 0.323 -0.666 -0.276 -0.146 RESID 255 (L): 1.521 -0.038 1.902 0.391 -1.166 -0.047 RESID 256 (R): ----- 0.262 2.939 -1.076 -0.993 ----- RESID 257 (W): 4.908 -0.207 4.132 1.770 -1.505 0.456 RESID 258 (Q): -0.598 0.953 6.320 -1.307 1.769 0.073 RESID 259 (C): 3.026 0.061 1.268 0.006 2.481 0.749 RESID 260 (I): -3.076 0.041 1.353 -0.774 -0.019 -0.115 RESID 261 (E): 2.903 -0.069 -2.119 0.528 0.244 -0.039 RESID 262 (C): 4.155 -0.677 3.349 2.112 2.504 0.254 RESID 263 (K): -3.830 -0.725 0.710 -0.683 -1.033 -0.785 RESID 264 (T): 3.622 -0.206 7.466 -1.298 -0.414 0.108 RESID 265 (C): 4.484 -0.558 -0.692 -0.449 3.025 -0.158 RESID 266 (S): 4.209 -0.222 3.734 1.965 1.713 0.882 RESID 267 (S): -0.889 0.360 2.442 -2.013 0.694 1.120 RESID 268 (C): 2.862 -0.355 ----- 0.627 2.234 0.042 RESID 269 (R): -0.411 -0.056 3.933 -0.082 0.406 -0.232 RESID 270 (D): 2.325 -0.028 0.438 0.858 -1.427 0.001 RESID 271 (Q): -0.232 -0.042 -0.451 -0.442 -0.427 0.167 RESID 272 (G): 1.926 ----- 4.581 0.137 ----- 0.278 RESID 273 (K): -0.659 0.490 -1.032 -1.113 0.250 -0.757 RESID 274 (N): ----- -0.040 1.139 -1.041 0.564 ----- RESID 275 (A): 1.234 0.028 -3.432 -2.107 0.317 0.544 RESID 276 (D): 2.884 0.008 0.325 -1.149 -0.229 0.493 RESID 277 (N): 0.201 0.073 4.357 -0.221 -0.654 0.316 RESID 278 (M): 0.967 0.184 4.253 -1.181 0.788 -0.055 RESID 279 (L): 5.570 -0.019 3.657 1.264 1.532 -0.034 RESID 280 (F): -3.922 0.796 2.078 -0.494 1.335 0.140 RESID 281 (C): -0.355 -0.006 -1.338 0.967 2.973 0.686 RESID 282 (D): 3.378 -0.058 2.135 1.488 1.712 0.468 RESID 283 (S): 4.037 -0.084 2.994 -0.466 -1.641 2.020 RESID 284 (C): 4.817 -0.116 5.639 1.235 3.486 0.427 RESID 285 (D): 0.895 0.264 2.834 1.331 5.238 -0.252 RESID 286 (R): 0.035 -0.397 0.844 2.846 0.565 1.405 RESID 287 (G): -4.189 ----- 8.344 -0.428 ----- 0.435 RESID 288 (F): -3.664 0.768 2.239 -0.729 1.600 0.044 RESID 289 (H): -1.690 0.263 -1.201 0.317 -0.624 0.116 RESID 290 (M): 2.929 -0.037 -3.387 0.320 -0.251 0.019 RESID 291 (E): -0.380 -0.037 -0.053 -0.032 -0.957 1.013 RESID 292 (C): 1.385 -0.119 2.115 1.046 4.444 0.057 RESID 293 (C): -1.571 -0.176 8.316 -0.037 0.201 -0.908 RESID 294 (D): -7.766 -0.111 ----- -1.274 -0.254 -0.649 RESID 295 (P): ----- 0.496 ----- 0.577 1.766 ----- RESID 296 (P): ----- -0.191 -0.149 -0.086 -0.195 ----- RESID 297 (L): -0.670 0.098 -1.399 -0.804 1.751 -0.764 RESID 298 (T): ----- -0.036 4.471 -1.899 -0.260 ----- RESID 299 (R): 0.969 -0.040 4.289 -0.634 1.423 -0.120 RESID 300 (M): 2.876 -0.118 3.467 0.190 -1.745 0.374 RESID 301 (P): ----- -0.095 0.730 0.371 -0.314 ----- RESID 302 (K): -4.354 0.210 -0.535 -0.961 1.062 -0.033 RESID 303 (G): -1.973 ----- 7.222 -0.211 ----- 0.189 RESID 304 (M): -0.324 -0.338 2.239 0.938 -0.640 0.000 RESID 305 (W): 2.012 -0.425 7.113 3.166 -1.594 0.430 RESID 306 (I): 0.219 0.754 3.829 0.100 -0.138 -0.522 RESID 307 (C): 7.806 -0.188 2.606 0.720 6.031 1.415 RESID 308 (Q): -7.105 0.095 0.157 -1.717 -0.423 -0.451 RESID 309 (I): 7.164 -0.047 -1.452 1.039 -0.139 1.556 RESID 310 (C): 6.661 -0.620 ----- 4.697 1.547 0.861 RESID 311 (R): -0.100 -0.378 ----- 0.257 -0.040 0.567 RESID 312 (P): ----- 0.013 0.764 0.884 -0.329 ----- DATA CS_STAT_INFO N RMS: 3.236 ppm Count: 95 Average Difference: -0.500 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 112 Average Difference: 0.026 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 3.608 ppm Count: 99 Average Difference: -1.899 +/- 3.083 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 106 Average Difference: -0.133 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.624 ppm Count: 99 Average Difference: -0.479 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 95 Average Difference: -0.168 +/- 0.614 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 207 (P): HA 4.410 4.410 4.511 -0.101 RESID 207 (P): C 178.375 178.375 176.146 2.229 RESID 207 (P): CA 63.767 63.767 62.746 1.021 RESID 207 (P): CB 30.886 30.886 29.981 0.905 RESID 208 (I): N 117.219 117.219 117.665 -0.446 RESID 208 (I): HA 4.536 4.536 4.635 -0.099 RESID 208 (I): C 179.146 179.146 174.257 4.889 RESID 208 (I): CA 58.339 58.339 58.462 -0.123 RESID 208 (I): CB 42.331 42.331 40.874 1.457 RESID 208 (I): H 7.432 7.432 7.642 -0.210 RESID 209 (C): N 125.214 125.214 120.418 4.796 RESID 209 (C): HA 3.977 3.977 5.073 -1.096 RESID 209 (C): C 176.563 176.563 176.290 0.273 RESID 209 (C): CA 57.732 57.732 57.654 0.078 RESID 209 (C): CB 30.994 30.994 28.758 2.236 RESID 209 (C): H 8.649 8.649 8.255 0.394 RESID 210 (S): N 125.162 125.162 124.601 0.561 RESID 210 (S): HA 4.033 4.033 4.348 -0.315 RESID 210 (S): C 179.627 179.627 174.783 4.844 RESID 210 (S): CA 61.188 61.188 60.856 0.332 RESID 210 (S): CB 63.246 63.246 62.915 0.331 RESID 210 (S): H 9.038 9.038 8.556 0.482 RESID 211 (F): N 120.857 120.857 118.671 2.186 RESID 211 (F): HA 4.402 4.402 4.705 -0.303 RESID 211 (F): C 176.944 176.944 176.313 0.631 RESID 211 (F): CA 60.438 60.438 59.882 0.556 RESID 211 (F): CB 40.057 40.057 40.160 -0.103 RESID 211 (F): H 8.909 8.909 7.762 1.147 RESID 212 (C): N 116.889 116.889 114.833 2.056 RESID 212 (C): HA 4.950 4.950 4.813 0.137 RESID 212 (C): C 177.348 177.348 175.438 1.910 RESID 212 (C): CA 58.542 58.542 57.636 0.906 RESID 212 (C): CB 32.484 32.484 28.843 3.641 RESID 212 (C): H 8.193 8.193 7.811 0.382 RESID 213 (L): N 119.860 119.860 120.066 -0.206 RESID 213 (L): HA 4.291 4.291 4.156 0.135 RESID 213 (L): C 177.769 177.769 176.356 1.413 RESID 213 (L): CA 57.071 57.071 55.479 1.592 RESID 213 (L): CB 38.065 38.065 39.731 -1.666 RESID 213 (L): H 8.078 8.078 7.944 0.134 RESID 214 (G): N 110.164 110.164 104.869 5.295 RESID 214 (G): C 179.682 179.682 173.572 6.110 RESID 214 (G): CA 43.393 43.393 43.452 -0.059 RESID 214 (G): H 9.083 9.083 7.494 1.589 RESID 215 (T): N 107.402 107.402 112.655 -5.253 RESID 215 (T): HA 4.911 4.911 4.716 0.195 RESID 215 (T): C 175.798 175.798 176.836 -1.038 RESID 215 (T): CA 60.287 60.287 60.356 -0.069 RESID 215 (T): CB 72.952 72.952 70.788 2.164 RESID 215 (T): H 7.886 7.886 8.036 -0.150 RESID 216 (K): N 120.544 120.544 119.726 0.818 RESID 216 (K): HA 4.940 4.940 4.169 0.771 RESID 216 (K): C 176.739 176.739 177.790 -1.051 RESID 216 (K): CA 57.260 57.260 59.613 -2.353 RESID 216 (K): CB 31.418 31.418 31.872 -0.454 RESID 216 (K): H 9.323 9.323 8.870 0.453 RESID 217 (E): N 117.960 117.960 115.490 2.470 RESID 217 (E): HA 4.178 4.178 4.279 -0.101 RESID 217 (E): C 177.263 177.263 176.861 0.402 RESID 217 (E): CA 57.289 57.289 56.308 0.981 RESID 217 (E): CB 30.212 30.212 29.197 1.015 RESID 217 (E): H 8.030 8.030 8.173 -0.143 RESID 218 (Q): N 117.536 117.536 119.036 -1.500 RESID 218 (Q): HA 3.930 3.930 4.505 -0.575 RESID 218 (Q): C 180.738 180.738 173.768 6.970 RESID 218 (Q): CA 55.303 55.303 55.506 -0.203 RESID 218 (Q): CB 32.489 32.489 31.575 0.914 RESID 218 (Q): H 7.298 7.298 8.041 -0.743 RESID 219 (N): N 124.282 124.282 121.077 3.205 RESID 219 (N): HA 4.116 4.116 4.445 -0.329 RESID 219 (N): C 175.692 175.692 176.903 -1.211 RESID 219 (N): CA 51.233 51.233 50.912 0.321 RESID 219 (N): CB 36.346 36.346 40.156 -3.810 RESID 219 (N): H 8.693 8.693 8.293 0.400 RESID 220 (R): N 119.114 119.114 120.608 -1.494 RESID 220 (R): HA 3.984 3.984 3.999 -0.015 RESID 220 (R): C 175.619 175.619 176.082 -0.463 RESID 220 (R): CA 59.703 59.703 59.398 0.305 RESID 220 (R): CB 29.998 29.998 30.353 -0.355 RESID 220 (R): H 8.074 8.074 8.744 -0.670 RESID 221 (E): N 116.768 116.768 117.108 -0.340 RESID 221 (E): HA 4.330 4.330 4.375 -0.045 RESID 221 (E): C 178.806 178.806 175.440 3.366 RESID 221 (E): CA 55.302 55.302 55.502 -0.200 RESID 221 (E): CB 29.462 29.462 28.167 1.295 RESID 221 (E): H 7.479 7.479 7.838 -0.359 RESID 222 (K): N 113.528 113.528 116.094 -2.566 RESID 222 (K): HA 3.504 3.504 3.789 -0.285 RESID 222 (K): C 178.780 178.780 175.128 3.652 RESID 222 (K): CA 56.933 56.933 57.508 -0.575 RESID 222 (K): CB 28.448 28.448 30.459 -2.010 RESID 222 (K): H 8.141 8.141 7.958 0.183 RESID 223 (K): N 118.859 118.859 119.529 -0.670 RESID 223 (K): HA 4.772 4.772 4.563 0.209 RESID 223 (K): C 180.241 180.241 174.310 5.931 RESID 223 (K): CA 53.025 53.025 53.033 -0.008 RESID 223 (K): CB 33.783 33.783 34.816 -1.033 RESID 223 (K): H 7.704 7.704 7.734 -0.030 RESID 224 (P): HA 4.170 4.170 4.914 -0.744 RESID 224 (P): CA 63.143 63.143 62.329 0.814 RESID 224 (P): CB 31.879 31.879 32.436 -0.557 RESID 225 (E): N 124.417 124.417 123.079 1.338 RESID 225 (E): HA 4.099 4.099 4.481 -0.382 RESID 225 (E): C 180.423 180.423 174.323 6.100 RESID 225 (E): CA 56.664 56.664 55.678 0.986 RESID 225 (E): CB 31.525 31.525 33.262 -1.737 RESID 225 (E): H 8.153 8.153 9.093 -0.940 RESID 226 (E): N 124.253 124.253 122.976 1.277 RESID 226 (E): HA 4.095 4.095 4.220 -0.125 RESID 226 (E): C 178.924 178.924 175.372 3.552 RESID 226 (E): CA 56.785 56.785 57.218 -0.433 RESID 226 (E): CB 30.105 30.105 30.290 -0.185 RESID 226 (E): H 8.331 8.331 8.451 -0.120 RESID 227 (L): N 116.619 116.619 124.976 -8.357 RESID 227 (L): HA 4.407 4.407 4.359 0.048 RESID 227 (L): C 175.875 175.875 176.691 -0.816 RESID 227 (L): CA 53.774 53.774 54.470 -0.696 RESID 227 (L): CB 43.487 43.487 43.216 0.271 RESID 227 (L): H 8.134 8.134 8.368 -0.234 RESID 228 (I): N 121.137 121.137 126.436 -5.299 RESID 228 (I): HA 4.328 4.328 4.158 0.170 RESID 228 (I): C 178.208 178.208 175.120 3.088 RESID 228 (I): CA 59.563 59.563 60.385 -0.822 RESID 228 (I): CB 38.786 38.786 37.218 1.568 RESID 228 (I): H 8.532 8.532 8.863 -0.331 RESID 229 (S): N 118.669 118.669 123.282 -4.613 RESID 229 (S): HA 5.441 5.441 4.686 0.755 RESID 229 (S): C 180.829 180.829 174.367 6.462 RESID 229 (S): CA 57.125 57.125 57.555 -0.430 RESID 229 (S): CB 65.532 65.532 63.600 1.932 RESID 229 (S): H 8.551 8.551 8.353 0.198 RESID 230 (C): N 127.734 127.734 124.681 3.053 RESID 230 (C): HA 4.395 4.395 4.681 -0.286 RESID 230 (C): C 175.619 175.619 176.208 -0.589 RESID 230 (C): CA 59.416 59.416 58.862 0.554 RESID 230 (C): CB 30.642 30.642 28.409 2.233 RESID 230 (C): H 9.173 9.173 8.360 0.813 RESID 231 (A): N 134.201 134.201 130.451 3.750 RESID 231 (A): HA 4.107 4.107 4.347 -0.240 RESID 231 (A): C 176.556 176.556 176.828 -0.272 RESID 231 (A): CA 54.665 54.665 53.471 1.194 RESID 231 (A): CB 19.545 19.545 18.398 1.147 RESID 231 (A): H 9.264 9.264 9.028 0.236 RESID 232 (D): N 118.648 118.648 116.844 1.804 RESID 232 (D): HA 4.833 4.833 4.664 0.169 RESID 232 (D): C 176.623 176.623 176.985 -0.362 RESID 232 (D): CA 56.777 56.777 55.462 1.315 RESID 232 (D): CB 43.468 43.468 42.820 0.648 RESID 232 (D): H 8.878 8.878 7.742 1.136 RESID 233 (C): N 119.116 119.116 115.690 3.426 RESID 233 (C): HA 4.907 4.907 4.979 -0.072 RESID 233 (C): C 176.778 176.778 176.275 0.503 RESID 233 (C): CA 59.007 59.007 59.102 -0.096 RESID 233 (C): CB 32.707 32.707 30.740 1.967 RESID 233 (C): H 8.462 8.462 7.869 0.593 RESID 234 (G): N 111.890 111.890 110.158 1.732 RESID 234 (G): C 180.408 180.408 173.715 6.693 RESID 234 (G): CA 46.126 46.126 44.855 1.271 RESID 234 (G): H 7.611 7.611 7.963 -0.352 RESID 235 (N): N 122.613 122.613 122.500 0.113 RESID 235 (N): HA 4.658 4.658 4.557 0.101 RESID 235 (N): C 177.177 177.177 175.404 1.773 RESID 235 (N): CA 54.845 54.845 54.500 0.345 RESID 235 (N): CB 39.021 39.021 38.555 0.466 RESID 235 (N): H 9.045 9.045 7.767 1.278 RESID 236 (S): N 118.377 118.377 119.180 -0.803 RESID 236 (S): HA 6.012 6.012 5.447 0.565 RESID 236 (S): C 180.053 180.053 173.709 6.344 RESID 236 (S): CA 57.368 57.368 57.073 0.295 RESID 236 (S): CB 66.815 66.815 66.157 0.658 RESID 236 (S): H 8.878 8.878 8.407 0.471 RESID 237 (G): N 106.459 106.459 106.133 0.326 RESID 237 (G): C 180.702 180.702 172.429 8.273 RESID 237 (G): CA 44.835 44.835 45.240 -0.406 RESID 237 (G): H 8.899 8.899 7.742 1.157 RESID 238 (H): N 124.158 124.158 120.913 3.245 RESID 238 (H): HA 4.979 4.979 4.879 0.100 RESID 238 (H): C 178.842 178.842 174.713 4.129 RESID 238 (H): CA 56.387 56.387 55.300 1.087 RESID 238 (H): CB 30.567 30.567 29.323 1.244 RESID 238 (H): H 8.758 8.758 7.803 0.955 RESID 239 (P): HA 3.645 3.645 3.922 -0.277 RESID 239 (P): CA 66.598 66.598 65.987 0.611 RESID 239 (P): CB 31.311 31.311 31.840 -0.529 RESID 240 (S): N 112.141 112.141 114.761 -2.620 RESID 240 (S): HA 4.080 4.080 4.190 -0.110 RESID 240 (S): C 174.410 174.410 176.958 -2.548 RESID 240 (S): CA 61.053 61.053 62.188 -1.135 RESID 240 (S): H 9.455 9.455 8.305 1.150 RESID 241 (C): N 125.662 125.662 120.182 5.480 RESID 241 (C): HA 3.916 3.916 4.123 -0.207 RESID 241 (C): C 177.170 177.170 175.651 1.519 RESID 241 (C): CA 63.436 63.436 61.630 1.806 RESID 241 (C): CB 29.452 29.452 26.280 3.171 RESID 241 (C): H 7.098 7.098 8.220 -1.122 RESID 242 (L): N 119.600 119.600 116.214 3.386 RESID 242 (L): HA 3.254 3.254 3.696 -0.442 RESID 242 (L): C 178.690 178.690 175.575 3.115 RESID 242 (L): CA 55.586 55.586 54.252 1.334 RESID 242 (L): CB 41.140 41.140 41.458 -0.318 RESID 242 (L): H 7.540 7.540 7.224 0.316 RESID 243 (K): N 111.997 111.997 115.317 -3.320 RESID 243 (K): HA 3.681 3.681 3.908 -0.227 RESID 243 (K): C 177.204 177.204 175.594 1.610 RESID 243 (K): CA 56.885 56.885 57.008 -0.123 RESID 243 (K): CB 28.150 28.150 29.223 -1.073 RESID 243 (K): H 7.341 7.341 7.333 0.008 RESID 244 (F): N 118.379 118.379 118.771 -0.392 RESID 244 (F): HA 4.912 4.912 4.681 0.231 RESID 244 (F): C 176.599 176.599 176.351 0.248 RESID 244 (F): CA 53.419 53.419 54.845 -1.426 RESID 244 (F): CB 38.367 38.367 39.976 -1.609 RESID 244 (F): H 7.799 7.799 8.436 -0.637 RESID 245 (S): N 120.314 120.314 117.653 2.661 RESID 245 (S): HA 4.694 4.694 4.824 -0.130 RESID 245 (S): C 179.449 179.449 174.119 5.330 RESID 245 (S): CA 56.382 56.382 55.769 0.613 RESID 245 (S): CB 62.474 62.474 64.128 -1.654 RESID 245 (S): H 8.507 8.507 8.482 0.025 RESID 246 (P): HA 4.237 4.237 4.157 0.080 RESID 246 (P): C 175.720 175.720 177.735 -2.015 RESID 246 (P): CA 66.068 66.068 65.731 0.337 RESID 246 (P): CB 31.676 31.676 31.769 -0.093 RESID 247 (E): N 116.661 116.661 117.362 -0.701 RESID 247 (E): HA 3.947 3.947 4.057 -0.110 RESID 247 (E): C 174.525 174.525 178.661 -4.136 RESID 247 (E): CA 60.126 60.126 58.988 1.138 RESID 247 (E): CB 28.702 28.702 28.289 0.413 RESID 247 (E): H 8.670 8.670 8.608 0.062 RESID 248 (L): N 123.718 123.718 123.098 0.620 RESID 248 (L): HA 4.034 4.034 4.183 -0.149 RESID 248 (L): C 175.452 175.452 178.830 -3.378 RESID 248 (L): CA 57.924 57.924 57.489 0.435 RESID 248 (L): CB 41.611 41.611 41.418 0.193 RESID 248 (L): H 7.775 7.775 7.921 -0.146 RESID 249 (T): N 115.509 115.509 116.026 -0.517 RESID 249 (T): HA 4.284 4.284 3.984 0.300 RESID 249 (T): C 178.469 178.469 176.770 1.699 RESID 249 (T): CA 68.032 68.032 67.357 0.675 RESID 249 (T): CB 67.965 67.965 68.474 -0.509 RESID 249 (T): H 8.117 8.117 8.690 -0.573 RESID 250 (V): N 117.059 117.059 120.343 -3.284 RESID 250 (V): HA 3.495 3.495 3.782 -0.287 RESID 250 (V): C 175.032 175.032 178.042 -3.010 RESID 250 (V): CA 66.232 66.232 65.474 0.758 RESID 250 (V): CB 31.938 31.938 31.069 0.869 RESID 250 (V): H 7.192 7.192 7.443 -0.251 RESID 251 (R): N 119.052 119.052 120.175 -1.123 RESID 251 (R): HA 4.032 4.032 4.100 -0.068 RESID 251 (R): C 173.623 173.623 179.527 -5.904 RESID 251 (R): CA 59.080 59.080 58.746 0.334 RESID 251 (R): CB 29.660 29.660 29.959 -0.299 RESID 251 (R): H 7.274 7.274 7.762 -0.488 RESID 252 (V): N 115.485 115.485 119.902 -4.417 RESID 252 (V): HA 3.788 3.788 3.751 0.037 RESID 252 (V): C 175.012 175.012 178.170 -3.158 RESID 252 (V): CA 65.351 65.351 66.125 -0.774 RESID 252 (V): CB 31.125 31.125 31.011 0.114 RESID 252 (V): H 8.594 8.594 8.581 0.013 RESID 253 (K): N 118.099 118.099 119.565 -1.466 RESID 253 (K): HA 4.053 4.053 4.060 -0.007 RESID 253 (K): C 176.505 176.505 177.438 -0.933 RESID 253 (K): CA 58.822 58.822 58.888 -0.066 RESID 253 (K): CB 32.331 32.331 32.012 0.319 RESID 253 (K): H 7.561 7.561 7.673 -0.112 RESID 254 (A): N 119.885 119.885 119.860 0.025 RESID 254 (A): HA 4.564 4.564 4.446 0.118 RESID 254 (A): C 177.019 177.019 176.754 0.265 RESID 254 (A): CA 51.498 51.498 52.274 -0.776 RESID 254 (A): CB 19.538 19.538 19.734 -0.196 RESID 254 (A): H 7.312 7.312 7.469 -0.157 RESID 255 (L): N 119.729 119.729 117.976 1.753 RESID 255 (L): HA 4.700 4.700 4.737 -0.037 RESID 255 (L): C 177.988 177.988 176.034 1.954 RESID 255 (L): CA 53.270 53.270 52.729 0.541 RESID 255 (L): CB 44.412 44.412 45.442 -1.030 RESID 255 (L): H 7.573 7.573 7.688 -0.115 RESID 256 (R): HA 4.452 4.452 4.199 0.253 RESID 256 (R): C 178.852 178.852 175.887 2.965 RESID 256 (R): CA 55.286 55.286 56.423 -1.137 RESID 256 (R): CB 28.297 28.297 29.337 -1.040 RESID 257 (W): N 131.839 131.839 127.135 4.704 RESID 257 (W): HA 4.428 4.428 4.648 -0.220 RESID 257 (W): C 179.085 179.085 174.850 4.235 RESID 257 (W): CA 59.359 59.359 57.411 1.948 RESID 257 (W): CB 29.381 29.381 30.936 -1.554 RESID 257 (W): H 8.516 8.516 8.054 0.462 RESID 258 (Q): N 124.273 124.273 124.869 -0.596 RESID 258 (Q): HA 5.153 5.153 4.210 0.943 RESID 258 (Q): C 180.123 180.123 173.801 6.322 RESID 258 (Q): CA 52.232 52.232 53.715 -1.483 RESID 258 (Q): CB 33.268 33.268 31.778 1.490 RESID 258 (Q): H 7.617 7.617 7.635 -0.018 RESID 259 (C): N 121.865 121.865 118.137 3.728 RESID 259 (C): HA 3.856 3.856 3.915 -0.059 RESID 259 (C): C 177.759 177.759 176.062 1.697 RESID 259 (C): CA 57.285 57.285 56.587 0.698 RESID 259 (C): CB 30.907 30.907 29.317 1.590 RESID 259 (C): H 8.867 8.867 7.917 0.950 RESID 260 (I): N 116.777 116.777 119.961 -3.184 RESID 260 (I): HA 3.658 3.658 3.534 0.124 RESID 260 (I): C 177.086 177.086 176.376 0.710 RESID 260 (I): CA 63.631 63.631 64.384 -0.753 RESID 260 (I): CB 38.314 38.314 38.450 -0.137 RESID 260 (I): H 8.394 8.394 8.726 -0.332 RESID 261 (E): N 120.777 120.777 118.180 2.597 RESID 261 (E): HA 4.091 4.091 4.142 -0.051 RESID 261 (E): C 175.124 175.124 177.383 -2.259 RESID 261 (E): CA 58.624 58.624 58.378 0.246 RESID 261 (E): CB 29.914 29.914 29.774 0.140 RESID 261 (E): H 8.004 8.004 7.903 0.101 RESID 262 (C): N 121.331 121.331 117.328 4.003 RESID 262 (C): HA 3.894 3.894 4.453 -0.559 RESID 262 (C): C 178.151 178.151 175.864 2.287 RESID 262 (C): CA 61.122 61.122 59.119 2.003 RESID 262 (C): CB 31.166 31.166 28.300 2.866 RESID 262 (C): H 7.709 7.709 7.548 0.161 RESID 263 (K): N 118.419 118.419 123.625 -5.206 RESID 263 (K): HA 3.388 3.388 4.034 -0.646 RESID 263 (K): C 177.499 177.499 176.705 0.794 RESID 263 (K): CA 57.211 57.211 58.134 -0.923 RESID 263 (K): CB 31.819 31.819 32.632 -0.813 RESID 263 (K): H 7.389 7.389 8.327 -0.938 RESID 264 (T): N 117.564 117.564 116.597 0.967 RESID 264 (T): HA 4.389 4.389 4.554 -0.165 RESID 264 (T): C 180.560 180.560 172.902 7.658 RESID 264 (T): CA 58.624 58.624 59.398 -0.774 RESID 264 (T): CB 71.649 71.649 71.818 -0.169 RESID 264 (T): H 7.894 7.894 7.830 0.064 RESID 265 (C): N 125.216 125.216 119.061 6.155 RESID 265 (C): HA 3.909 3.909 4.782 -0.873 RESID 265 (C): C 175.325 175.325 176.198 -0.873 RESID 265 (C): CA 58.449 58.449 58.448 0.001 RESID 265 (C): CB 30.989 30.989 28.238 2.751 RESID 265 (C): H 8.658 8.658 8.710 -0.052 RESID 266 (S): N 125.110 125.110 121.141 3.969 RESID 266 (S): HA 4.088 4.088 4.312 -0.224 RESID 266 (S): C 179.926 179.926 175.057 4.869 RESID 266 (S): CA 62.317 62.317 59.935 2.382 RESID 266 (S): CB 64.532 64.532 62.923 1.609 RESID 266 (S): H 8.606 8.606 7.793 0.813 RESID 267 (S): N 117.213 117.213 117.021 0.192 RESID 267 (S): HA 4.789 4.789 4.342 0.447 RESID 267 (S): C 178.673 178.673 176.239 2.434 RESID 267 (S): CA 59.413 59.413 61.498 -2.085 RESID 267 (S): CB 64.262 64.262 63.616 0.646 RESID 267 (S): H 8.711 8.711 7.606 1.105 RESID 268 (C): N 119.141 119.141 116.563 2.578 RESID 268 (C): HA 4.379 4.379 4.770 -0.391 RESID 268 (C): CA 59.273 59.273 58.600 0.673 RESID 268 (C): CB 30.931 30.931 28.575 2.356 RESID 268 (C): H 8.218 8.218 8.058 0.160 RESID 269 (R): N 120.652 120.652 121.558 -0.906 RESID 269 (R): HA 4.103 4.103 4.129 -0.026 RESID 269 (R): C 178.452 178.452 174.605 3.847 RESID 269 (R): CA 56.760 56.760 57.057 -0.298 RESID 269 (R): CB 27.905 27.905 27.554 0.351 RESID 269 (R): H 7.933 7.933 8.095 -0.162 RESID 270 (D): N 120.976 120.976 119.737 1.239 RESID 270 (D): HA 4.778 4.778 4.769 0.009 RESID 270 (D): C 176.416 176.416 175.577 0.839 RESID 270 (D): CA 54.013 54.013 53.432 0.581 RESID 270 (D): CB 42.466 42.466 43.570 -1.104 RESID 270 (D): H 8.327 8.327 8.448 -0.121 RESID 271 (Q): N 123.917 123.917 123.310 0.607 RESID 271 (Q): HA 4.241 4.241 4.208 0.033 RESID 271 (Q): C 176.734 176.734 177.397 -0.663 RESID 271 (Q): CA 56.684 56.684 57.643 -0.959 RESID 271 (Q): CB 29.126 29.126 29.255 -0.129 RESID 271 (Q): H 8.799 8.799 8.612 0.187 RESID 272 (G): N 108.773 108.773 107.192 1.581 RESID 272 (G): C 179.239 179.239 173.627 5.612 RESID 272 (G): CA 45.611 45.611 45.468 0.143 RESID 272 (G): H 8.668 8.668 8.413 0.255 RESID 273 (K): N 120.537 120.537 122.468 -1.931 RESID 273 (K): HA 4.752 4.752 4.411 0.341 RESID 273 (K): C 177.129 177.129 176.570 0.559 RESID 273 (K): CA 55.910 55.910 56.480 -0.570 RESID 273 (K): CB 32.762 32.762 32.777 -0.015 RESID 273 (K): H 7.737 7.737 8.343 -0.606 RESID 274 (N): HA 4.554 4.554 4.892 -0.338 RESID 274 (N): C 178.244 178.244 176.381 1.863 RESID 274 (N): CA 53.598 53.598 53.717 -0.119 RESID 274 (N): CB 38.361 38.361 39.783 -1.422 RESID 275 (A): N 125.026 125.026 123.608 1.418 RESID 275 (A): HA 4.346 4.346 4.237 0.109 RESID 275 (A): C 175.867 175.867 178.532 -2.665 RESID 275 (A): CA 52.631 52.631 54.760 -2.129 RESID 275 (A): CB 18.932 18.932 18.878 0.054 RESID 275 (A): H 8.436 8.436 7.698 0.738 RESID 276 (D): N 119.041 119.041 115.100 3.941 RESID 276 (D): HA 4.486 4.486 4.511 -0.025 RESID 276 (D): C 177.148 177.148 176.982 0.166 RESID 276 (D): CA 55.237 55.237 56.171 -0.934 RESID 276 (D): CB 40.461 40.461 40.714 -0.253 RESID 276 (D): H 8.329 8.329 8.805 -0.476 RESID 277 (N): N 116.150 116.150 116.443 -0.293 RESID 277 (N): HA 4.708 4.708 4.888 -0.180 RESID 277 (N): C 179.306 179.306 174.593 4.713 RESID 277 (N): CA 52.664 52.664 52.464 0.200 RESID 277 (N): CB 38.477 38.477 39.178 -0.701 RESID 277 (N): H 8.300 8.300 7.884 0.416 RESID 278 (M): N 119.303 119.303 117.171 2.132 RESID 278 (M): HA 4.386 4.386 4.467 -0.081 RESID 278 (M): C 179.724 179.724 175.633 4.091 RESID 278 (M): CA 55.470 55.470 55.843 -0.372 RESID 278 (M): CB 34.682 34.682 33.189 1.493 RESID 278 (M): H 7.618 7.618 7.279 0.339 RESID 279 (L): N 125.212 125.212 123.921 1.291 RESID 279 (L): HA 4.102 4.102 3.982 0.120 RESID 279 (L): C 178.970 178.970 176.409 2.561 RESID 279 (L): CA 53.491 53.491 53.894 -0.403 RESID 279 (L): CB 43.629 43.629 42.697 0.932 RESID 279 (L): H 8.360 8.360 8.294 0.066 RESID 280 (F): N 117.908 117.908 119.994 -2.086 RESID 280 (F): HA 5.669 5.669 4.772 0.897 RESID 280 (F): C 177.956 177.956 176.009 1.947 RESID 280 (F): CA 55.228 55.228 55.272 -0.044 RESID 280 (F): CB 40.577 40.577 39.322 1.255 RESID 280 (F): H 8.196 8.196 7.746 0.450 RESID 281 (C): N 125.155 125.155 125.172 -0.017 RESID 281 (C): HA 4.776 4.776 4.875 -0.099 RESID 281 (C): C 174.789 174.789 175.903 -1.114 RESID 281 (C): CA 59.909 59.909 58.686 1.223 RESID 281 (C): CB 31.958 31.958 29.595 2.363 RESID 281 (C): H 9.346 9.346 8.622 0.724 RESID 282 (D): N 131.735 131.735 128.029 3.706 RESID 282 (D): HA 4.620 4.620 4.769 -0.149 RESID 282 (D): C 178.276 178.276 176.118 2.158 RESID 282 (D): CA 57.913 57.913 56.320 1.593 RESID 282 (D): CB 42.929 42.929 41.345 1.584 RESID 282 (D): H 9.475 9.475 9.033 0.442 RESID 283 (S): N 116.429 116.429 112.587 3.842 RESID 283 (S): HA 4.612 4.612 4.719 -0.107 RESID 283 (S): C 178.316 178.316 175.398 2.918 RESID 283 (S): CA 59.403 59.403 60.123 -0.720 RESID 283 (S): CB 63.466 63.466 65.277 -1.811 RESID 283 (S): H 9.715 9.715 7.772 1.943 RESID 284 (C): N 118.698 118.698 113.834 4.864 RESID 284 (C): HA 4.647 4.647 4.734 -0.087 RESID 284 (C): C 179.797 179.797 174.052 5.745 RESID 284 (C): CA 58.682 58.682 57.371 1.310 RESID 284 (C): CB 33.336 33.336 30.191 3.145 RESID 284 (C): H 8.070 8.070 7.488 0.582 RESID 285 (D): N 120.561 120.561 120.190 0.371 RESID 285 (D): HA 4.755 4.755 4.473 0.282 RESID 285 (D): C 178.127 178.127 174.890 3.237 RESID 285 (D): CA 57.283 57.283 55.737 1.546 RESID 285 (D): CB 45.137 45.137 39.823 5.314 RESID 285 (D): H 8.112 8.112 8.195 -0.083 RESID 286 (R): N 119.824 119.824 119.463 0.361 RESID 286 (R): HA 4.041 4.041 4.483 -0.442 RESID 286 (R): C 177.351 177.351 176.717 0.634 RESID 286 (R): CA 58.666 58.666 55.961 2.705 RESID 286 (R): CB 31.591 31.591 31.535 0.056 RESID 286 (R): H 8.916 8.916 7.514 1.402 RESID 287 (G): N 106.136 106.136 110.690 -4.554 RESID 287 (G): C 181.046 181.046 172.921 8.125 RESID 287 (G): CA 44.108 44.108 44.862 -0.754 RESID 287 (G): H 9.056 9.056 8.545 0.511 RESID 288 (F): N 119.000 119.000 123.547 -4.547 RESID 288 (F): HA 5.474 5.474 4.743 0.731 RESID 288 (F): C 177.169 177.169 174.856 2.313 RESID 288 (F): CA 56.048 56.048 56.652 -0.604 RESID 288 (F): CB 44.719 44.719 43.049 1.670 RESID 288 (F): H 8.705 8.705 8.976 -0.271 RESID 289 (H): N 122.062 122.062 123.693 -1.631 RESID 289 (H): HA 4.661 4.661 4.451 0.210 RESID 289 (H): C 175.027 175.027 176.937 -1.910 RESID 289 (H): CA 58.441 58.441 58.139 0.302 RESID 289 (H): CB 30.009 30.009 30.431 -0.422 RESID 289 (H): H 8.755 8.755 8.487 0.268 RESID 290 (M): N 124.713 124.713 121.577 3.136 RESID 290 (M): HA 3.849 3.849 3.926 -0.077 RESID 290 (M): C 174.913 174.913 178.590 -3.677 RESID 290 (M): CA 61.039 61.039 60.136 0.903 RESID 290 (M): CB 32.635 32.635 32.448 0.187 RESID 290 (M): H 8.946 8.946 9.002 -0.056 RESID 291 (E): N 115.775 115.775 118.343 -2.568 RESID 291 (E): HA 4.237 4.237 4.193 0.044 RESID 291 (E): C 176.818 176.818 178.460 -1.642 RESID 291 (E): CA 58.340 58.340 58.956 -0.616 RESID 291 (E): CB 28.537 28.537 29.695 -1.158 RESID 291 (E): H 9.868 9.868 8.476 1.392 RESID 292 (C): N 118.568 118.568 117.365 1.203 RESID 292 (C): HA 4.378 4.378 4.465 -0.087 RESID 292 (C): C 177.626 177.626 175.614 2.012 RESID 292 (C): CA 60.264 60.264 59.679 0.585 RESID 292 (C): CB 30.836 30.836 26.157 4.679 RESID 292 (C): H 7.795 7.795 8.402 -0.607 RESID 293 (C): N 119.120 119.120 120.655 -1.535 RESID 293 (C): HA 4.213 4.213 4.391 -0.178 RESID 293 (C): C 181.398 181.398 173.534 7.864 RESID 293 (C): CA 61.151 61.151 60.527 0.624 RESID 293 (C): CB 29.148 29.148 28.647 0.501 RESID 293 (C): H 6.903 6.903 7.961 -1.058 RESID 294 (D): N 119.087 119.087 123.283 -4.196 RESID 294 (D): HA 4.904 4.904 5.084 -0.180 RESID 294 (D): CA 50.151 50.151 51.453 -1.302 RESID 294 (D): CB 43.224 43.224 44.211 -0.987 RESID 294 (D): H 7.886 7.886 8.470 -0.584 RESID 295 (P): HA 5.148 5.148 4.575 0.573 RESID 295 (P): CA 62.306 62.306 61.921 0.385 RESID 295 (P): CB 32.939 32.939 31.200 1.739 RESID 296 (P): HA 4.203 4.203 4.547 -0.344 RESID 296 (P): C 176.442 176.442 177.522 -1.080 RESID 296 (P): CA 63.385 63.385 63.196 0.189 RESID 296 (P): CB 32.020 32.020 32.344 -0.324 RESID 297 (L): N 122.426 122.426 122.277 0.149 RESID 297 (L): HA 4.633 4.633 4.305 0.328 RESID 297 (L): C 176.489 176.489 177.519 -1.030 RESID 297 (L): CA 53.747 53.747 55.915 -2.168 RESID 297 (L): CB 44.388 44.388 42.496 1.892 RESID 297 (L): H 7.748 7.748 8.437 -0.689 RESID 298 (T): HA 4.311 4.311 4.404 -0.093 RESID 298 (T): C 179.279 179.279 173.611 5.668 RESID 298 (T): CA 61.422 61.422 61.682 -0.260 RESID 298 (T): CB 69.485 69.485 69.219 0.266 RESID 299 (R): N 119.963 119.963 120.615 -0.652 RESID 299 (R): HA 4.409 4.409 4.569 -0.160 RESID 299 (R): C 178.617 178.617 174.650 3.967 RESID 299 (R): CA 54.247 54.247 54.807 -0.560 RESID 299 (R): CB 32.795 32.795 31.600 1.195 RESID 299 (R): H 7.386 7.386 7.899 -0.513 RESID 300 (M): N 123.915 123.915 121.746 2.169 RESID 300 (M): HA 4.425 4.425 4.565 -0.140 RESID 300 (M): C 178.876 178.876 174.729 4.147 RESID 300 (M): CA 53.493 53.493 53.457 0.036 RESID 300 (M): CB 31.377 31.377 32.029 -0.652 RESID 300 (M): H 8.747 8.747 8.515 0.232 RESID 301 (P): HA 4.413 4.413 4.402 0.011 RESID 301 (P): C 177.053 177.053 175.875 1.178 RESID 301 (P): CA 62.852 62.852 63.268 -0.416 RESID 301 (P): CB 32.085 32.085 31.234 0.851 RESID 302 (K): N 121.496 121.496 126.469 -4.973 RESID 302 (K): HA 4.403 4.403 4.121 0.282 RESID 302 (K): C 176.428 176.428 176.969 -0.541 RESID 302 (K): CA 55.624 55.624 56.705 -1.081 RESID 302 (K): CB 32.934 32.934 32.404 0.530 RESID 302 (K): H 8.439 8.439 8.362 0.077 RESID 303 (G): N 110.749 110.749 113.727 -2.978 RESID 303 (G): C 180.490 180.490 173.705 6.785 RESID 303 (G): CA 44.422 44.422 44.585 -0.163 RESID 303 (G): H 8.246 8.246 8.129 0.117 RESID 304 (M): N 120.938 120.938 121.878 -0.940 RESID 304 (M): HA 4.424 4.424 4.762 -0.338 RESID 304 (M): C 177.863 177.863 175.496 2.367 RESID 304 (M): CA 56.367 56.367 55.287 1.080 RESID 304 (M): CB 33.525 33.525 34.269 -0.744 RESID 304 (M): H 8.264 8.264 8.306 -0.042 RESID 305 (W): N 128.836 128.836 126.861 1.975 RESID 305 (W): HA 4.562 4.562 4.979 -0.417 RESID 305 (W): C 180.941 180.941 173.887 7.054 RESID 305 (W): CA 59.611 59.611 56.375 3.236 RESID 305 (W): CB 30.463 30.463 31.860 -1.397 RESID 305 (W): H 9.555 9.555 9.300 0.255 RESID 306 (I): N 126.194 126.194 125.677 0.517 RESID 306 (I): HA 4.768 4.768 4.140 0.628 RESID 306 (I): C 178.370 178.370 174.981 3.389 RESID 306 (I): CA 57.668 57.668 57.645 0.023 RESID 306 (I): CB 39.435 39.435 40.306 -0.871 RESID 306 (I): H 6.871 6.871 7.508 -0.637 RESID 307 (C): N 132.227 132.227 121.649 10.578 RESID 307 (C): HA 3.361 3.361 3.814 -0.453 RESID 307 (C): C 178.670 178.670 175.749 2.921 RESID 307 (C): CA 57.976 57.976 55.831 2.145 RESID 307 (C): CB 34.859 34.859 30.492 4.367 RESID 307 (C): H 9.208 9.208 7.769 1.439 RESID 308 (Q): N 113.729 113.729 119.779 -6.050 RESID 308 (Q): HA 3.946 3.946 3.859 0.087 RESID 308 (Q): C 177.272 177.272 176.980 0.292 RESID 308 (Q): CA 56.675 56.675 58.294 -1.619 RESID 308 (Q): CB 27.957 27.957 28.259 -0.302 RESID 308 (Q): H 7.881 7.881 8.293 -0.412 RESID 309 (I): N 124.882 124.882 118.194 6.688 RESID 309 (I): HA 3.832 3.832 3.855 -0.023 RESID 309 (I): C 175.190 175.190 177.568 -2.378 RESID 309 (I): CA 64.170 64.170 63.209 0.961 RESID 309 (I): CB 37.521 37.521 37.803 -0.282 RESID 309 (I): H 8.785 8.785 7.431 1.354 RESID 310 (C): N 124.112 124.112 117.901 6.211 RESID 310 (C): HA 3.759 3.759 4.307 -0.548 RESID 310 (C): CA 63.763 63.763 60.277 3.486 RESID 310 (C): CB 29.277 29.277 28.119 1.159 RESID 310 (C): H 8.145 8.145 7.450 0.695 RESID 311 (R): N 119.148 119.148 119.683 -0.535 RESID 311 (R): HA 4.368 4.368 4.676 -0.308 RESID 311 (R): CA 53.726 53.726 53.477 0.249 RESID 311 (R): CB 30.758 30.758 31.059 -0.301 RESID 311 (R): H 7.926 7.926 7.687 0.239 RESID 312 (P): HA 4.479 4.479 4.547 -0.068 RESID 312 (P): C 177.008 177.008 176.813 0.195 RESID 312 (P): CA 63.475 63.475 62.899 0.576 RESID 312 (P): CB 31.987 31.987 32.272 -0.285 N HA C CA CB H RESID 208 (I): -0.446 -0.099 4.889 -0.123 1.457 -0.210 RESID 209 (C): 4.796 -1.096 0.273 0.078 2.236 0.394 RESID 210 (S): 0.561 -0.315 4.844 0.332 0.331 0.482 RESID 211 (F): 2.186 -0.303 0.631 0.556 -0.103 1.147 RESID 212 (C): 2.056 0.137 1.910 0.906 3.641 0.382 RESID 213 (L): -0.206 0.135 1.413 1.592 -1.666 0.134 RESID 214 (G): 5.295 ----- 6.110 -0.059 ----- 1.589 RESID 215 (T): -5.253 0.195 -1.038 -0.069 2.164 -0.150 RESID 216 (K): 0.818 0.771 -1.051 -2.353 -0.454 0.453 RESID 217 (E): 2.470 -0.101 0.402 0.981 1.015 -0.143 RESID 218 (Q): -1.500 -0.575 6.970 -0.203 0.914 -0.743 RESID 219 (N): 3.205 -0.329 -1.211 0.321 -3.810 0.400 RESID 220 (R): -1.494 -0.015 -0.463 0.305 -0.355 -0.670 RESID 221 (E): -0.340 -0.045 3.366 -0.200 1.295 -0.359 RESID 222 (K): -2.566 -0.285 3.652 -0.575 -2.010 0.183 RESID 223 (K): -0.670 0.209 5.931 -0.008 -1.033 -0.030 RESID 224 (P): ----- -0.744 ----- 0.814 -0.557 ----- RESID 225 (E): 1.338 -0.382 6.100 0.986 -1.737 -0.940 RESID 226 (E): 1.277 -0.125 3.552 -0.433 -0.185 -0.120 RESID 227 (L): -8.357 0.048 -0.816 -0.696 0.271 -0.234 RESID 228 (I): -5.299 0.170 3.088 -0.822 1.568 -0.331 RESID 229 (S): -4.613 0.755 6.462 -0.430 1.932 0.198 RESID 230 (C): 3.053 -0.286 -0.589 0.554 2.233 0.813 RESID 231 (A): 3.750 -0.240 -0.272 1.194 1.147 0.236 RESID 232 (D): 1.804 0.169 -0.362 1.315 0.648 1.136 RESID 233 (C): 3.426 -0.072 0.503 -0.096 1.967 0.593 RESID 234 (G): 1.732 ----- 6.693 1.271 ----- -0.352 RESID 235 (N): 0.113 0.101 1.773 0.345 0.466 1.278 RESID 236 (S): -0.803 0.565 6.344 0.295 0.658 0.471 RESID 237 (G): 0.326 ----- 8.273 -0.406 ----- 1.157 RESID 238 (H): 3.245 0.100 4.129 1.087 1.244 0.955 RESID 239 (P): ----- -0.277 ----- 0.611 -0.529 ----- RESID 240 (S): -2.620 -0.110 -2.548 -1.135 ----- 1.150 RESID 241 (C): 5.480 -0.207 1.519 1.806 3.171 -1.122 RESID 242 (L): 3.386 -0.442 3.115 1.334 -0.318 0.316 RESID 243 (K): -3.320 -0.227 1.610 -0.123 -1.073 0.008 RESID 244 (F): -0.392 0.231 0.248 -1.426 -1.609 -0.637 RESID 245 (S): 2.661 -0.130 5.330 0.613 -1.654 0.025 RESID 246 (P): ----- 0.080 -2.015 0.337 -0.093 ----- RESID 247 (E): -0.701 -0.110 -4.136 1.138 0.413 0.062 RESID 248 (L): 0.620 -0.149 -3.378 0.435 0.193 -0.146 RESID 249 (T): -0.517 0.300 1.699 0.675 -0.509 -0.573 RESID 250 (V): -3.284 -0.287 -3.010 0.758 0.869 -0.251 RESID 251 (R): -1.123 -0.068 -5.904 0.334 -0.299 -0.488 RESID 252 (V): -4.417 0.037 -3.158 -0.774 0.114 0.013 RESID 253 (K): -1.466 -0.007 -0.933 -0.066 0.319 -0.112 RESID 254 (A): 0.025 0.118 0.265 -0.776 -0.196 -0.157 RESID 255 (L): 1.753 -0.037 1.954 0.541 -1.030 -0.115 RESID 256 (R): ----- 0.253 2.965 -1.137 -1.040 ----- RESID 257 (W): 4.704 -0.220 4.235 1.948 -1.554 0.462 RESID 258 (Q): -0.596 0.943 6.322 -1.483 1.490 -0.018 RESID 259 (C): 3.728 -0.059 1.697 0.698 1.590 0.950 RESID 260 (I): -3.184 0.124 0.710 -0.753 -0.137 -0.332 RESID 261 (E): 2.597 -0.051 -2.259 0.246 0.140 0.101 RESID 262 (C): 4.003 -0.559 2.287 2.003 2.866 0.161 RESID 263 (K): -5.206 -0.646 0.794 -0.923 -0.813 -0.938 RESID 264 (T): 0.967 -0.165 7.658 -0.774 -0.169 0.064 RESID 265 (C): 6.155 -0.873 -0.873 0.001 2.751 -0.052 RESID 266 (S): 3.969 -0.224 4.869 2.382 1.609 0.813 RESID 267 (S): 0.192 0.447 2.434 -2.085 0.646 1.105 RESID 268 (C): 2.578 -0.391 ----- 0.673 2.356 0.160 RESID 269 (R): -0.906 -0.026 3.847 -0.298 0.351 -0.162 RESID 270 (D): 1.239 0.009 0.839 0.581 -1.104 -0.121 RESID 271 (Q): 0.607 0.033 -0.663 -0.959 -0.129 0.187 RESID 272 (G): 1.581 ----- 5.612 0.143 ----- 0.255 RESID 273 (K): -1.931 0.341 0.559 -0.570 -0.015 -0.606 RESID 274 (N): ----- -0.338 1.863 -0.119 -1.422 ----- RESID 275 (A): 1.418 0.109 -2.665 -2.129 0.054 0.738 RESID 276 (D): 3.941 -0.025 0.166 -0.934 -0.253 -0.476 RESID 277 (N): -0.293 -0.180 4.713 0.200 -0.701 0.416 RESID 278 (M): 2.132 -0.081 4.091 -0.372 1.493 0.339 RESID 279 (L): 1.291 0.120 2.561 -0.403 0.932 0.066 RESID 280 (F): -2.086 0.897 1.947 -0.044 1.255 0.450 RESID 281 (C): -0.017 -0.099 -1.114 1.223 2.363 0.724 RESID 282 (D): 3.706 -0.149 2.158 1.593 1.584 0.442 RESID 283 (S): 3.842 -0.107 2.918 -0.720 -1.811 1.943 RESID 284 (C): 4.864 -0.087 5.745 1.310 3.145 0.582 RESID 285 (D): 0.371 0.282 3.237 1.546 5.314 -0.083 RESID 286 (R): 0.361 -0.442 0.634 2.705 0.056 1.402 RESID 287 (G): -4.554 ----- 8.125 -0.754 ----- 0.511 RESID 288 (F): -4.547 0.731 2.313 -0.604 1.670 -0.271 RESID 289 (H): -1.631 0.210 -1.910 0.302 -0.422 0.268 RESID 290 (M): 3.136 -0.077 -3.677 0.903 0.187 -0.056 RESID 291 (E): -2.568 0.044 -1.642 -0.616 -1.158 1.392 RESID 292 (C): 1.203 -0.087 2.012 0.585 4.679 -0.607 RESID 293 (C): -1.535 -0.178 7.864 0.624 0.501 -1.058 RESID 294 (D): -4.196 -0.180 ----- -1.302 -0.987 -0.584 RESID 295 (P): ----- 0.573 ----- 0.385 1.739 ----- RESID 296 (P): ----- -0.344 -1.080 0.189 -0.324 ----- RESID 297 (L): 0.149 0.328 -1.030 -2.168 1.892 -0.689 RESID 298 (T): ----- -0.093 5.668 -0.260 0.266 ----- RESID 299 (R): -0.652 -0.160 3.967 -0.560 1.195 -0.513 RESID 300 (M): 2.169 -0.140 4.147 0.036 -0.652 0.232 RESID 301 (P): ----- 0.011 1.178 -0.416 0.851 ----- RESID 302 (K): -4.973 0.282 -0.541 -1.081 0.530 0.077 RESID 303 (G): -2.978 ----- 6.785 -0.163 ----- 0.117 RESID 304 (M): -0.940 -0.338 2.367 1.080 -0.744 -0.042 RESID 305 (W): 1.975 -0.417 7.054 3.236 -1.397 0.255 RESID 306 (I): 0.517 0.628 3.389 0.023 -0.871 -0.637 RESID 307 (C): 10.578 -0.453 2.921 2.145 4.367 1.439 RESID 308 (Q): -6.050 0.087 0.292 -1.619 -0.302 -0.412 RESID 309 (I): 6.688 -0.023 -2.378 0.961 -0.282 1.354 RESID 310 (C): 6.211 -0.548 ----- 3.486 1.159 0.695 RESID 311 (R): -0.535 -0.308 ----- 0.249 -0.301 0.239 RESID 312 (P): ----- -0.068 0.195 0.576 -0.285 ----- DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 95 Average Difference: -0.458 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 112 Average Difference: 0.035 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 3.648 ppm Count: 99 Average Difference: -1.896 +/- 3.132 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 106 Average Difference: -0.194 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 99 Average Difference: -0.446 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 95 Average Difference: -0.168 +/- 0.632 ppm