For BMRB entry 17575: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.949 -0.572 RESID 197 (Q): CA 55.439 55.439 55.225 0.214 RESID 197 (Q): CB 29.761 29.761 30.413 -0.652 RESID 198 (A): N 127.887 127.887 128.405 -0.518 RESID 198 (A): CA 50.344 50.344 50.970 -0.626 RESID 198 (A): CB 17.659 17.659 18.788 -1.129 RESID 200 (P): HA 4.432 4.432 4.399 0.034 RESID 200 (P): CA 63.102 63.102 62.726 0.376 RESID 200 (P): CB 32.036 32.036 32.233 -0.197 RESID 201 (G): N 108.979 108.979 108.465 0.514 RESID 201 (G): CA 44.250 44.250 44.304 -0.054 RESID 203 (P): HA 4.416 4.416 4.462 -0.046 RESID 203 (P): CA 62.677 62.677 62.672 0.005 RESID 203 (P): CB 31.706 31.706 32.222 -0.516 RESID 204 (A): N 124.349 124.349 124.636 -0.287 RESID 204 (A): HA 4.306 4.306 4.371 -0.065 RESID 204 (A): CA 52.248 52.248 52.197 0.051 RESID 204 (A): CB 19.019 19.019 17.580 1.439 RESID 205 (S): N 114.233 114.233 114.851 -0.618 RESID 205 (S): HA 4.499 4.499 4.593 -0.094 RESID 205 (S): CA 57.731 57.731 57.828 -0.097 RESID 205 (S): CB 64.400 64.400 64.218 0.182 RESID 206 (G): N 110.371 110.371 110.030 0.341 RESID 206 (G): CA 44.915 44.915 44.476 0.439 RESID 208 (C): N 116.166 116.166 120.179 -4.013 RESID 208 (C): HA 4.685 4.685 4.766 -0.081 RESID 208 (C): CA 54.486 54.486 58.082 -3.596 RESID 208 (C): CB 40.730 40.730 26.865 13.865 RESID 209 (A): N 123.897 123.897 127.717 -3.820 RESID 209 (A): HA 4.120 4.120 4.533 -0.413 RESID 209 (A): CA 53.510 53.510 51.582 1.928 RESID 209 (A): CB 18.828 18.828 20.465 -1.637 RESID 210 (D): N 119.630 119.630 119.111 0.519 RESID 210 (D): HA 4.710 4.710 4.434 0.276 RESID 210 (D): CA 53.293 53.293 54.205 -0.912 RESID 210 (D): CB 39.730 39.730 40.457 -0.727 RESID 211 (L): N 121.167 121.167 122.675 -1.508 RESID 211 (L): HA 4.102 4.102 4.155 -0.053 RESID 211 (L): CA 57.840 57.840 56.337 1.503 RESID 211 (L): CB 42.578 42.578 42.182 0.396 RESID 212 (Q): N 118.389 118.389 120.205 -1.816 RESID 212 (Q): HA 3.827 3.827 4.210 -0.383 RESID 212 (Q): CA 59.127 59.127 56.530 2.597 RESID 212 (Q): CB 28.569 28.569 28.864 -0.295 RESID 213 (S): N 114.847 114.847 115.232 -0.385 RESID 213 (S): HA 4.185 4.185 4.392 -0.207 RESID 213 (S): CA 56.081 56.081 58.226 -2.145 RESID 213 (S): CB 63.521 63.521 63.264 0.257 RESID 214 (A): N 125.343 125.343 125.194 0.149 RESID 214 (A): HA 4.254 4.254 4.288 -0.034 RESID 214 (A): CA 54.780 54.780 52.528 2.252 RESID 214 (A): CB 18.584 18.584 18.910 -0.327 RESID 215 (I): N 118.410 118.410 121.175 -2.765 RESID 215 (I): HA 3.705 3.705 3.799 -0.094 RESID 215 (I): CA 64.890 64.890 60.217 4.673 RESID 215 (I): CB 37.135 37.135 36.405 0.730 RESID 216 (N): N 121.431 121.431 121.920 -0.489 RESID 216 (N): HA 4.585 4.585 4.592 -0.007 RESID 216 (N): CA 55.280 55.280 54.294 0.986 RESID 216 (N): CB 36.702 36.702 37.795 -1.093 RESID 217 (A): N 122.377 122.377 122.862 -0.485 RESID 217 (A): HA 4.246 4.246 4.232 0.014 RESID 217 (A): CA 54.374 54.374 53.132 1.242 RESID 217 (A): CB 18.000 18.000 18.796 -0.796 RESID 218 (V): N 116.094 116.094 119.865 -3.771 RESID 218 (V): HA 3.981 3.981 3.950 0.031 RESID 218 (V): CA 64.440 64.440 63.047 1.393 RESID 218 (V): CB 32.200 32.200 31.351 0.849 RESID 219 (T): N 109.092 109.092 113.498 -4.406 RESID 219 (T): HA 4.146 4.146 4.239 -0.093 RESID 219 (T): CA 63.510 63.510 62.513 0.997 RESID 219 (T): CB 68.350 68.350 69.144 -0.794 RESID 220 (G): N 110.455 110.455 110.018 0.437 RESID 220 (G): CA 46.240 46.240 44.616 1.624 RESID 221 (G): N 108.204 108.204 108.073 0.131 RESID 221 (G): CA 43.540 43.540 44.850 -1.310 RESID 222 (P): HA 4.638 4.638 4.691 -0.053 RESID 222 (P): CA 62.390 62.390 62.035 0.355 RESID 222 (P): CB 33.000 33.000 32.476 0.524 RESID 223 (I): N 123.089 123.089 121.356 1.733 RESID 223 (I): HA 4.039 4.039 4.313 -0.274 RESID 223 (I): CA 59.690 59.690 60.531 -0.841 RESID 223 (I): CB 36.510 36.510 36.685 -0.175 RESID 224 (A): N 130.426 130.426 130.018 0.408 RESID 224 (A): HA 4.781 4.781 4.716 0.065 RESID 224 (A): CA 51.779 51.779 51.227 0.552 RESID 224 (A): CB 21.240 21.240 19.787 1.453 RESID 225 (F): N 117.863 117.863 119.866 -2.003 RESID 225 (F): HA 4.700 4.700 4.917 -0.217 RESID 225 (F): CA 56.761 56.761 56.496 0.265 RESID 225 (F): CB 41.967 41.967 40.595 1.372 RESID 226 (G): N 107.033 107.033 108.832 -1.799 RESID 226 (G): CA 44.486 44.486 45.081 -0.595 RESID 228 (D): N 117.058 117.058 121.483 -4.425 RESID 228 (D): HA 4.480 4.480 4.743 -0.263 RESID 228 (D): CA 54.210 54.210 55.813 -1.603 RESID 228 (D): CB 40.380 40.380 40.748 -0.368 RESID 229 (G): N 108.171 108.171 109.293 -1.122 RESID 229 (G): CA 45.747 45.747 44.603 1.144 RESID 230 (A): N 123.375 123.375 123.758 -0.383 RESID 230 (A): HA 4.477 4.477 4.717 -0.240 RESID 230 (A): CA 52.924 52.924 51.741 1.183 RESID 230 (A): CB 20.128 20.128 19.227 0.901 RESID 231 (S): N 112.879 112.879 117.095 -4.216 RESID 231 (S): HA 4.697 4.697 4.729 -0.032 RESID 231 (S): CA 57.150 57.150 57.587 -0.437 RESID 231 (S): CB 64.767 64.767 63.966 0.801 RESID 232 (L): N 123.466 123.466 124.081 -0.615 RESID 232 (L): HA 3.774 3.774 3.791 -0.017 RESID 232 (L): CA 54.247 54.247 53.839 0.408 RESID 232 (L): CB 42.020 42.020 41.339 0.681 RESID 233 (I): N 118.405 118.405 119.096 -0.691 RESID 233 (I): HA 4.445 4.445 4.477 -0.032 RESID 233 (I): CA 59.967 59.967 59.850 0.117 RESID 233 (I): CB 36.666 36.666 37.695 -1.029 RESID 234 (P): HA 4.175 4.175 4.313 -0.138 RESID 234 (P): CA 66.400 66.400 64.440 1.960 RESID 234 (P): CB 31.590 31.590 31.732 -0.142 RESID 235 (A): N 117.839 117.839 122.267 -4.428 RESID 235 (A): HA 4.161 4.161 4.324 -0.163 RESID 235 (A): CA 54.320 54.320 53.713 0.607 RESID 235 (A): CB 18.644 18.644 17.560 1.084 RESID 236 (A): N 118.179 118.179 122.363 -4.184 RESID 236 (A): HA 4.047 4.047 3.858 0.189 RESID 236 (A): CA 54.030 54.030 52.137 1.893 RESID 236 (A): CB 19.070 19.070 18.029 1.040 RESID 237 (Y): N 116.370 116.370 119.783 -3.413 RESID 237 (Y): HA 3.655 3.655 4.207 -0.552 RESID 237 (Y): CA 62.669 62.669 58.019 4.650 RESID 237 (Y): CB 36.626 36.626 38.294 -1.668 RESID 238 (E): N 117.717 117.717 121.008 -3.291 RESID 238 (E): HA 4.180 4.180 4.200 -0.020 RESID 238 (E): CA 59.180 59.180 56.768 2.412 RESID 238 (E): CB 29.000 29.000 29.826 -0.826 RESID 239 (I): N 118.657 118.657 120.255 -1.598 RESID 239 (I): HA 3.542 3.542 3.950 -0.408 RESID 239 (I): CA 65.460 65.460 61.525 3.935 RESID 239 (I): CB 38.600 38.600 37.923 0.677 RESID 240 (L): N 119.111 119.111 121.995 -2.884 RESID 240 (L): HA 3.953 3.953 4.278 -0.325 RESID 240 (L): CA 57.730 57.730 55.445 2.285 RESID 240 (L): CB 41.790 41.790 41.627 0.163 RESID 241 (N): N 121.146 121.146 118.549 2.597 RESID 241 (N): HA 4.400 4.400 4.636 -0.236 RESID 241 (N): CA 56.200 56.200 53.874 2.326 RESID 241 (N): CB 36.750 36.750 38.506 -1.756 RESID 242 (R): N 120.168 120.168 121.409 -1.241 RESID 242 (R): HA 4.274 4.274 4.402 -0.128 RESID 242 (R): CA 59.280 59.280 56.544 2.736 RESID 242 (R): CB 31.240 31.240 29.680 1.560 RESID 243 (V): N 121.717 121.717 122.398 -0.681 RESID 243 (V): HA 3.365 3.365 3.788 -0.423 RESID 243 (V): CA 67.490 67.490 63.343 4.147 RESID 243 (V): CB 31.104 31.104 31.320 -0.216 RESID 244 (A): N 120.953 120.953 123.290 -2.337 RESID 244 (A): HA 3.797 3.797 4.093 -0.296 RESID 244 (A): CA 55.500 55.500 53.262 2.238 RESID 244 (A): CB 17.992 17.992 18.848 -0.856 RESID 245 (D): N 116.527 116.527 119.557 -3.030 RESID 245 (D): HA 4.364 4.364 4.387 -0.023 RESID 245 (D): CA 57.840 57.840 54.407 3.433 RESID 245 (D): CB 40.200 40.200 41.064 -0.864 RESID 246 (K): N 119.099 119.099 120.499 -1.400 RESID 246 (K): HA 4.098 4.098 4.262 -0.164 RESID 246 (K): CA 58.100 58.100 56.858 1.242 RESID 246 (K): CB 31.389 31.389 31.941 -0.551 RESID 247 (L): N 117.724 117.724 121.925 -4.201 RESID 247 (L): HA 3.932 3.932 4.198 -0.266 RESID 247 (L): CA 57.450 57.450 55.171 2.279 RESID 247 (L): CB 41.200 41.200 41.560 -0.360 RESID 248 (K): N 118.214 118.214 121.044 -2.830 RESID 248 (K): HA 3.912 3.912 4.108 -0.196 RESID 248 (K): CA 59.130 59.130 57.022 2.108 RESID 248 (K): CB 32.180 32.180 31.920 0.260 RESID 249 (A): N 118.186 118.186 122.644 -4.458 RESID 249 (A): HA 4.288 4.288 4.214 0.074 RESID 249 (A): CA 52.800 52.800 52.852 -0.052 RESID 249 (A): CB 18.728 18.728 18.853 -0.125 RESID 250 (C): N 116.796 116.796 120.418 -3.622 RESID 250 (C): HA 5.141 5.141 4.787 0.354 RESID 250 (C): CA 52.688 52.688 57.548 -4.860 RESID 250 (C): CB 41.797 41.797 27.386 14.411 RESID 251 (P): HA 4.375 4.375 4.534 -0.159 RESID 251 (P): CA 64.520 64.520 63.613 0.907 RESID 251 (P): CB 31.680 31.680 31.627 0.053 RESID 252 (D): N 115.318 115.318 120.241 -4.923 RESID 252 (D): HA 4.776 4.776 4.448 0.328 RESID 252 (D): CA 54.470 54.470 53.804 0.666 RESID 252 (D): CB 40.969 40.969 41.099 -0.130 RESID 253 (A): N 123.618 123.618 124.444 -0.826 RESID 253 (A): HA 4.262 4.262 4.597 -0.335 RESID 253 (A): CA 52.758 52.758 51.437 1.321 RESID 253 (A): CB 19.378 19.378 19.917 -0.539 RESID 254 (R): N 121.112 121.112 121.367 -0.255 RESID 254 (R): HA 5.067 5.067 4.904 0.163 RESID 254 (R): CA 54.238 54.238 55.682 -1.444 RESID 254 (R): CB 32.184 32.184 30.940 1.244 RESID 255 (V): N 114.641 114.641 122.541 -7.900 RESID 255 (V): HA 5.165 5.165 4.855 0.310 RESID 255 (V): CA 58.824 58.824 61.263 -2.439 RESID 255 (V): CB 35.870 35.870 33.521 2.349 RESID 256 (T): N 123.180 123.180 121.837 1.343 RESID 256 (T): HA 4.858 4.858 4.709 0.149 RESID 256 (T): CA 61.924 61.924 62.177 -0.253 RESID 256 (T): CB 70.417 70.417 69.015 1.402 RESID 257 (I): N 127.385 127.385 128.693 -1.308 RESID 257 (I): HA 4.530 4.530 4.478 0.052 RESID 257 (I): CA 58.711 58.711 60.517 -1.806 RESID 257 (I): CB 36.400 36.400 38.505 -2.105 RESID 258 (N): N 125.798 125.798 126.135 -0.337 RESID 258 (N): HA 5.490 5.490 5.321 0.169 RESID 258 (N): CA 51.600 51.600 52.128 -0.528 RESID 258 (N): CB 41.320 41.320 39.441 1.879 RESID 259 (G): N 109.882 109.882 110.776 -0.894 RESID 259 (G): CA 44.130 44.130 44.679 -0.549 RESID 260 (Y): N 118.593 118.593 119.449 -0.856 RESID 260 (Y): HA 5.542 5.542 4.939 0.603 RESID 260 (Y): CA 57.140 57.140 57.586 -0.446 RESID 260 (Y): CB 44.718 44.718 41.050 3.668 RESID 261 (T): N 112.242 112.242 115.993 -3.751 RESID 261 (T): HA 4.328 4.328 4.558 -0.230 RESID 261 (T): CA 59.720 59.720 61.523 -1.803 RESID 261 (T): CB 71.480 71.480 69.499 1.981 RESID 262 (D): N 117.333 117.333 121.630 -4.297 RESID 262 (D): HA 4.711 4.711 4.864 -0.153 RESID 262 (D): CA 54.083 54.083 53.439 0.644 RESID 262 (D): CB 41.565 41.565 41.684 -0.119 RESID 263 (N): N 113.654 113.654 120.836 -7.182 RESID 263 (N): HA 4.784 4.784 4.708 0.076 RESID 263 (N): CA 52.209 52.209 52.832 -0.623 RESID 263 (N): CB 38.150 38.150 38.276 -0.126 RESID 264 (T): N 114.460 114.460 115.834 -1.374 RESID 264 (T): HA 4.093 4.093 4.233 -0.140 RESID 264 (T): CA 63.363 63.363 62.711 0.652 RESID 264 (T): CB 69.800 69.800 69.209 0.591 RESID 265 (G): N 109.094 109.094 109.789 -0.695 RESID 265 (G): CA 44.469 44.469 44.421 0.048 RESID 266 (S): N 114.686 114.686 116.510 -1.824 RESID 266 (S): HA 4.630 4.630 4.571 0.059 RESID 266 (S): CA 57.020 57.020 57.889 -0.869 RESID 266 (S): CB 64.340 64.340 63.961 0.379 RESID 268 (G): N 104.851 104.851 109.577 -4.726 RESID 268 (G): CA 46.240 46.240 45.087 1.153 RESID 269 (I): N 118.487 118.487 120.897 -2.410 RESID 269 (I): HA 4.216 4.216 4.172 0.044 RESID 269 (I): CA 61.600 61.600 60.232 1.368 RESID 269 (I): CB 38.620 38.620 37.656 0.964 RESID 270 (N): N 120.261 120.261 119.570 0.691 RESID 270 (N): HA 4.542 4.542 4.528 0.014 RESID 270 (N): CA 55.530 55.530 53.571 1.959 RESID 270 (N): CB 38.270 38.270 38.310 -0.040 RESID 271 (I): N 120.387 120.387 121.662 -1.275 RESID 271 (I): HA 3.594 3.594 4.111 -0.517 RESID 271 (I): CA 67.425 67.425 61.948 5.477 RESID 271 (I): CB 35.160 35.160 34.666 0.494 RESID 272 (P): HA 4.455 4.455 4.251 0.204 RESID 272 (P): CA 65.930 65.930 64.745 1.185 RESID 272 (P): CB 30.300 30.300 31.463 -1.163 RESID 273 (L): N 119.501 119.501 120.342 -0.841 RESID 273 (L): HA 4.178 4.178 4.274 -0.096 RESID 273 (L): CA 58.310 58.310 55.767 2.543 RESID 273 (L): CB 42.370 42.370 41.770 0.600 RESID 274 (S): N 115.306 115.306 117.076 -1.770 RESID 274 (S): HA 3.759 3.759 4.174 -0.415 RESID 274 (S): CA 62.066 62.066 59.164 2.902 RESID 275 (A): N 127.532 127.532 125.795 1.737 RESID 275 (A): HA 3.858 3.858 4.176 -0.318 RESID 275 (A): CA 54.780 54.780 52.940 1.840 RESID 275 (A): CB 17.477 17.477 18.365 -0.888 RESID 276 (Q): N 120.144 120.144 119.219 0.925 RESID 276 (Q): HA 4.072 4.072 4.167 -0.095 RESID 276 (Q): CA 58.534 58.534 57.453 1.081 RESID 276 (Q): CB 27.601 27.601 28.501 -0.900 RESID 277 (R): N 118.459 118.459 120.280 -1.821 RESID 277 (R): HA 3.854 3.854 4.156 -0.302 RESID 277 (R): CA 60.070 60.070 56.877 3.193 RESID 277 (R): CB 28.708 28.708 29.759 -1.051 RESID 278 (A): N 119.120 119.120 124.341 -5.221 RESID 278 (A): HA 3.986 3.986 4.166 -0.180 RESID 278 (A): CA 55.013 55.013 53.612 1.401 RESID 278 (A): CB 18.092 18.092 18.628 -0.537 RESID 279 (K): N 119.187 119.187 120.354 -1.167 RESID 279 (K): HA 3.962 3.962 4.239 -0.277 RESID 279 (K): CA 59.201 59.201 57.949 1.252 RESID 279 (K): CB 32.410 32.410 32.164 0.246 RESID 280 (I): N 118.993 118.993 121.806 -2.813 RESID 280 (I): HA 3.961 3.961 3.958 0.003 RESID 280 (I): CA 65.018 65.018 62.301 2.717 RESID 280 (I): CB 38.270 38.270 37.867 0.404 RESID 281 (V): N 119.358 119.358 121.385 -2.027 RESID 281 (V): HA 3.618 3.618 3.945 -0.327 RESID 281 (V): CA 66.677 66.677 64.843 1.834 RESID 281 (V): CB 31.316 31.316 30.899 0.417 RESID 282 (A): N 123.408 123.408 123.932 -0.524 RESID 282 (A): HA 3.852 3.852 4.187 -0.335 RESID 282 (A): CA 56.070 56.070 53.619 2.451 RESID 282 (A): CB 19.535 19.535 18.741 0.794 RESID 283 (D): N 116.302 116.302 118.987 -2.685 RESID 283 (D): HA 4.278 4.278 4.528 -0.250 RESID 283 (D): CA 57.020 57.020 54.343 2.677 RESID 283 (D): CB 39.683 39.683 40.998 -1.315 RESID 284 (Y): N 122.837 122.837 122.281 0.556 RESID 284 (Y): HA 4.175 4.175 4.430 -0.255 RESID 284 (Y): CA 62.410 62.410 57.973 4.437 RESID 284 (Y): CB 38.390 38.390 38.585 -0.195 RESID 285 (L): N 117.871 117.871 120.618 -2.747 RESID 285 (L): HA 3.825 3.825 3.992 -0.167 RESID 285 (L): CA 58.334 58.334 55.787 2.547 RESID 285 (L): CB 41.080 41.080 41.600 -0.520 RESID 286 (V): N 121.020 121.020 120.374 0.646 RESID 286 (V): HA 4.365 4.365 3.924 0.441 RESID 286 (V): CA 65.290 65.290 62.602 2.688 RESID 286 (V): CB 31.830 31.830 31.738 0.092 RESID 287 (A): N 125.605 125.605 123.427 2.178 RESID 287 (A): HA 4.097 4.097 4.301 -0.204 RESID 287 (A): CA 54.656 54.656 53.066 1.590 RESID 287 (A): CB 16.985 16.985 18.514 -1.529 RESID 288 (R): N 114.868 114.868 119.191 -4.323 RESID 288 (R): HA 4.187 4.187 4.174 0.013 RESID 288 (R): CA 53.510 53.510 55.550 -2.040 RESID 288 (R): CB 28.900 28.900 30.286 -1.386 RESID 289 (G): N 105.902 105.902 109.136 -3.234 RESID 289 (G): CA 45.170 45.170 44.641 0.529 RESID 290 (V): N 123.863 123.863 122.597 1.266 RESID 290 (V): HA 3.670 3.670 4.155 -0.485 RESID 290 (V): CA 62.978 62.978 61.136 1.841 RESID 290 (V): CB 31.240 31.240 31.973 -0.733 RESID 291 (A): N 130.779 130.779 130.636 0.143 RESID 291 (A): HA 4.113 4.113 4.517 -0.404 RESID 291 (A): CA 52.807 52.807 51.726 1.081 RESID 291 (A): CB 18.490 18.490 19.321 -0.831 RESID 292 (G): N 112.046 112.046 111.139 0.907 RESID 292 (G): CA 47.561 47.561 44.968 2.593 RESID 293 (D): N 115.754 115.754 119.512 -3.758 RESID 293 (D): HA 4.658 4.658 4.567 0.091 RESID 293 (D): CA 54.210 54.210 54.040 0.170 RESID 293 (D): CB 38.751 38.751 40.758 -2.007 RESID 294 (H): N 117.998 117.998 118.068 -0.070 RESID 294 (H): HA 4.639 4.639 4.840 -0.201 RESID 294 (H): CA 55.295 55.295 55.954 -0.659 RESID 294 (H): CB 28.190 28.190 30.634 -2.444 RESID 295 (I): N 118.649 118.649 122.507 -3.858 RESID 295 (I): HA 4.813 4.813 4.546 0.267 RESID 295 (I): CA 60.300 60.300 60.580 -0.280 RESID 295 (I): CB 41.260 41.260 38.555 2.705 RESID 296 (A): N 130.487 130.487 129.636 0.851 RESID 296 (A): HA 4.886 4.886 4.780 0.106 RESID 296 (A): CA 50.340 50.340 51.405 -1.065 RESID 296 (A): CB 21.650 21.650 19.720 1.931 RESID 297 (T): N 113.543 113.543 117.129 -3.586 RESID 297 (T): HA 5.045 5.045 4.981 0.064 RESID 297 (T): CA 60.060 60.060 61.308 -1.248 RESID 297 (T): CB 70.543 70.543 69.731 0.812 RESID 298 (V): N 124.654 124.654 124.579 0.075 RESID 298 (V): HA 4.196 4.196 4.324 -0.128 RESID 298 (V): CA 61.710 61.710 61.768 -0.058 RESID 298 (V): CB 35.340 35.340 34.402 0.938 RESID 299 (G): N 113.806 113.806 113.930 -0.124 RESID 299 (G): CA 45.590 45.590 44.653 0.937 RESID 300 (L): N 125.413 125.413 123.723 1.690 RESID 300 (L): HA 4.329 4.329 4.502 -0.173 RESID 300 (L): CA 54.210 54.210 55.084 -0.874 RESID 300 (L): CB 41.790 41.790 41.924 -0.134 RESID 301 (G): N 108.917 108.917 109.807 -0.890 RESID 301 (G): CA 46.197 46.197 44.847 1.350 RESID 302 (S): N 120.406 120.406 116.485 3.921 RESID 302 (S): HA 4.658 4.658 4.461 0.197 RESID 302 (S): CA 58.025 58.025 57.857 0.168 RESID 302 (S): CB 64.348 64.348 63.220 1.128 RESID 303 (V): N 118.119 118.119 122.733 -4.614 RESID 303 (V): HA 4.132 4.132 4.395 -0.263 RESID 303 (V): CA 61.480 61.480 62.464 -0.984 RESID 303 (V): CB 32.500 32.500 31.907 0.593 RESID 304 (N): N 114.780 114.780 120.681 -5.901 RESID 304 (N): HA 4.350 4.350 5.052 -0.702 RESID 304 (N): CA 53.230 53.230 52.261 0.969 RESID 304 (N): CB 38.390 38.390 38.883 -0.493 RESID 305 (P): HA 4.336 4.336 4.954 -0.618 RESID 305 (P): CA 63.910 63.910 62.980 0.930 RESID 305 (P): CB 30.701 30.701 32.779 -2.078 RESID 306 (I): N 116.453 116.453 117.632 -1.179 RESID 306 (I): HA 4.256 4.256 4.736 -0.480 RESID 306 (I): CA 60.890 60.890 60.980 -0.090 RESID 306 (I): CB 39.000 39.000 38.475 0.525 RESID 307 (A): N 127.341 127.341 123.553 3.788 RESID 307 (A): HA 4.542 4.542 4.625 -0.083 RESID 307 (A): CA 49.907 49.907 51.461 -1.554 RESID 307 (A): CB 23.023 23.023 19.863 3.160 RESID 308 (S): HA 4.251 4.251 4.628 -0.377 RESID 308 (S): CA 57.980 57.980 57.692 0.288 RESID 308 (S): CB 63.478 63.478 63.823 -0.345 RESID 309 (N): N 123.646 123.646 126.038 -2.392 RESID 309 (N): HA 4.784 4.784 4.770 0.014 RESID 309 (N): CA 54.492 54.492 53.381 1.111 RESID 309 (N): CB 39.560 39.560 38.611 0.949 RESID 310 (A): N 122.194 122.194 124.910 -2.716 RESID 310 (A): HA 4.245 4.245 4.328 -0.083 RESID 310 (A): CA 53.563 53.563 52.404 1.159 RESID 310 (A): CB 19.267 19.267 18.772 0.495 RESID 311 (T): N 105.411 105.411 112.733 -7.322 RESID 311 (T): HA 5.040 5.040 4.631 0.409 RESID 311 (T): CA 57.064 57.064 59.239 -2.175 RESID 311 (T): CB 69.800 69.800 70.759 -0.959 RESID 312 (P): HA 4.142 4.142 4.347 -0.205 RESID 312 (P): CA 65.230 65.230 64.224 1.006 RESID 312 (P): CB 31.320 31.320 32.130 -0.810 RESID 313 (E): N 118.377 118.377 120.708 -2.331 RESID 313 (E): HA 4.066 4.066 4.287 -0.221 RESID 313 (E): CA 59.720 59.720 56.572 3.148 RESID 313 (E): CB 28.430 28.430 29.397 -0.967 RESID 314 (G): N 111.905 111.905 109.920 1.985 RESID 314 (G): CA 46.818 46.818 44.744 2.074 RESID 315 (R): N 119.012 119.012 121.414 -2.402 RESID 315 (R): HA 4.048 4.048 4.126 -0.078 RESID 315 (R): CA 60.601 60.601 56.184 4.417 RESID 315 (R): CB 30.600 30.600 30.453 0.147 RESID 316 (A): N 116.527 116.527 124.027 -7.500 RESID 316 (A): HA 3.950 3.950 4.229 -0.279 RESID 316 (A): CA 54.564 54.564 52.603 1.961 RESID 316 (A): CB 17.895 17.895 18.781 -0.886 RESID 317 (K): N 117.255 117.255 119.966 -2.711 RESID 317 (K): HA 4.038 4.038 4.281 -0.243 RESID 317 (K): CA 57.621 57.621 56.270 1.351 RESID 317 (K): CB 32.510 32.510 32.216 0.294 RESID 318 (N): N 114.158 114.158 118.959 -4.801 RESID 318 (N): HA 4.566 4.566 4.637 -0.071 RESID 318 (N): CA 54.640 54.640 53.480 1.160 RESID 318 (N): CB 37.809 37.809 38.510 -0.701 RESID 319 (R): N 118.146 118.146 123.033 -4.887 RESID 319 (R): HA 4.210 4.210 4.469 -0.259 RESID 319 (R): CA 56.000 56.000 55.874 0.126 RESID 319 (R): CB 29.168 29.168 29.999 -0.831 RESID 320 (R): N 121.512 121.512 123.391 -1.879 RESID 320 (R): HA 5.519 5.519 5.124 0.395 RESID 320 (R): CA 54.560 54.560 55.189 -0.629 RESID 320 (R): CB 32.000 32.000 31.711 0.289 RESID 321 (V): N 116.321 116.321 121.497 -5.176 RESID 321 (V): HA 5.637 5.637 4.561 1.077 RESID 321 (V): CA 59.400 59.400 61.742 -2.342 RESID 321 (V): CB 36.540 36.540 33.986 2.554 RESID 322 (E): N 123.621 123.621 124.864 -1.243 RESID 322 (E): HA 5.040 5.040 4.771 0.269 RESID 322 (E): CA 54.600 54.600 56.233 -1.633 RESID 322 (E): CB 33.174 33.174 31.435 1.739 RESID 323 (I): N 121.679 121.679 124.605 -2.926 RESID 323 (I): HA 4.466 4.466 4.547 -0.081 RESID 323 (I): CA 61.390 61.390 60.431 0.959 RESID 323 (I): CB 38.970 38.970 38.519 0.452 RESID 324 (V): N 130.199 130.199 127.209 2.990 RESID 324 (V): HA 4.719 4.719 4.604 0.115 RESID 324 (V): CA 61.240 61.240 61.096 0.144 RESID 324 (V): CB 34.700 34.700 32.319 2.381 RESID 325 (V): N 126.689 126.689 126.908 -0.219 RESID 325 (V): HA 4.303 4.303 4.380 -0.077 RESID 325 (V): CA 61.926 61.926 61.505 0.421 RESID 325 (V): CB 32.650 32.650 32.179 0.471 N HA C CA CB H RESID 198 (A): -0.518 ----- ----- -0.626 -1.129 ----- RESID 200 (P): ----- 0.034 ----- 0.376 -0.197 ----- RESID 201 (G): 0.514 ----- ----- -0.054 ----- ----- RESID 203 (P): ----- -0.046 ----- 0.005 -0.516 ----- RESID 204 (A): -0.287 -0.065 ----- 0.051 1.439 ----- RESID 205 (S): -0.618 -0.094 ----- -0.097 0.182 ----- RESID 206 (G): 0.341 ----- ----- 0.439 ----- ----- RESID 208 (C): -4.013 -0.081 ----- -3.596 13.865 ----- RESID 209 (A): -3.820 -0.413 ----- 1.928 -1.637 ----- RESID 210 (D): 0.519 0.276 ----- -0.912 -0.727 ----- RESID 211 (L): -1.508 -0.053 ----- 1.503 0.396 ----- RESID 212 (Q): -1.816 -0.383 ----- 2.597 -0.295 ----- RESID 213 (S): -0.385 -0.207 ----- -2.145 0.257 ----- RESID 214 (A): 0.149 -0.034 ----- 2.252 -0.327 ----- RESID 215 (I): -2.765 -0.094 ----- 4.673 0.730 ----- RESID 216 (N): -0.489 -0.007 ----- 0.986 -1.093 ----- RESID 217 (A): -0.485 0.014 ----- 1.242 -0.796 ----- RESID 218 (V): -3.771 0.031 ----- 1.393 0.849 ----- RESID 219 (T): -4.406 -0.093 ----- 0.997 -0.794 ----- RESID 220 (G): 0.437 ----- ----- 1.624 ----- ----- RESID 221 (G): 0.131 ----- ----- -1.310 ----- ----- RESID 222 (P): ----- -0.053 ----- 0.355 0.524 ----- RESID 223 (I): 1.733 -0.274 ----- -0.841 -0.175 ----- RESID 224 (A): 0.408 0.065 ----- 0.552 1.453 ----- RESID 225 (F): -2.003 -0.217 ----- 0.265 1.372 ----- RESID 226 (G): -1.799 ----- ----- -0.595 ----- ----- RESID 228 (D): -4.425 -0.263 ----- -1.603 -0.368 ----- RESID 229 (G): -1.122 ----- ----- 1.144 ----- ----- RESID 230 (A): -0.383 -0.240 ----- 1.183 0.901 ----- RESID 231 (S): -4.216 -0.032 ----- -0.437 0.801 ----- RESID 232 (L): -0.615 -0.017 ----- 0.408 0.681 ----- RESID 233 (I): -0.691 -0.032 ----- 0.117 -1.029 ----- RESID 234 (P): ----- -0.138 ----- 1.960 -0.142 ----- RESID 235 (A): -4.428 -0.163 ----- 0.607 1.084 ----- RESID 236 (A): -4.184 0.189 ----- 1.893 1.040 ----- RESID 237 (Y): -3.413 -0.552 ----- 4.650 -1.668 ----- RESID 238 (E): -3.291 -0.020 ----- 2.412 -0.826 ----- RESID 239 (I): -1.598 -0.408 ----- 3.935 0.677 ----- RESID 240 (L): -2.884 -0.325 ----- 2.285 0.163 ----- RESID 241 (N): 2.597 -0.236 ----- 2.326 -1.756 ----- RESID 242 (R): -1.241 -0.128 ----- 2.736 1.560 ----- RESID 243 (V): -0.681 -0.423 ----- 4.147 -0.216 ----- RESID 244 (A): -2.337 -0.296 ----- 2.238 -0.856 ----- RESID 245 (D): -3.030 -0.023 ----- 3.433 -0.864 ----- RESID 246 (K): -1.400 -0.164 ----- 1.242 -0.551 ----- RESID 247 (L): -4.201 -0.266 ----- 2.279 -0.360 ----- RESID 248 (K): -2.830 -0.196 ----- 2.108 0.260 ----- RESID 249 (A): -4.458 0.074 ----- -0.052 -0.125 ----- RESID 250 (C): -3.622 0.354 ----- -4.860 14.411 ----- RESID 251 (P): ----- -0.159 ----- 0.907 0.053 ----- RESID 252 (D): -4.923 0.328 ----- 0.666 -0.130 ----- RESID 253 (A): -0.826 -0.335 ----- 1.321 -0.539 ----- RESID 254 (R): -0.255 0.163 ----- -1.444 1.244 ----- RESID 255 (V): -7.900 0.310 ----- -2.439 2.349 ----- RESID 256 (T): 1.343 0.149 ----- -0.253 1.402 ----- RESID 257 (I): -1.308 0.052 ----- -1.806 -2.105 ----- RESID 258 (N): -0.337 0.169 ----- -0.528 1.879 ----- RESID 259 (G): -0.894 ----- ----- -0.549 ----- ----- RESID 260 (Y): -0.856 0.603 ----- -0.446 3.668 ----- RESID 261 (T): -3.751 -0.230 ----- -1.803 1.981 ----- RESID 262 (D): -4.297 -0.153 ----- 0.644 -0.119 ----- RESID 263 (N): -7.182 0.076 ----- -0.623 -0.126 ----- RESID 264 (T): -1.374 -0.140 ----- 0.652 0.591 ----- RESID 265 (G): -0.695 ----- ----- 0.048 ----- ----- RESID 266 (S): -1.824 0.059 ----- -0.869 0.379 ----- RESID 268 (G): -4.726 ----- ----- 1.153 ----- ----- RESID 269 (I): -2.410 0.044 ----- 1.368 0.964 ----- RESID 270 (N): 0.691 0.014 ----- 1.959 -0.040 ----- RESID 271 (I): -1.275 -0.517 ----- 5.477 0.494 ----- RESID 272 (P): ----- 0.204 ----- 1.185 -1.163 ----- RESID 273 (L): -0.841 -0.096 ----- 2.543 0.600 ----- RESID 274 (S): -1.770 -0.415 ----- 2.902 ----- ----- RESID 275 (A): 1.737 -0.318 ----- 1.840 -0.888 ----- RESID 276 (Q): 0.925 -0.095 ----- 1.081 -0.900 ----- RESID 277 (R): -1.821 -0.302 ----- 3.193 -1.051 ----- RESID 278 (A): -5.221 -0.180 ----- 1.401 -0.537 ----- RESID 279 (K): -1.167 -0.277 ----- 1.252 0.246 ----- RESID 280 (I): -2.813 0.003 ----- 2.717 0.404 ----- RESID 281 (V): -2.027 -0.327 ----- 1.834 0.417 ----- RESID 282 (A): -0.524 -0.335 ----- 2.451 0.794 ----- RESID 283 (D): -2.685 -0.250 ----- 2.677 -1.315 ----- RESID 284 (Y): 0.556 -0.255 ----- 4.437 -0.195 ----- RESID 285 (L): -2.747 -0.167 ----- 2.547 -0.520 ----- RESID 286 (V): 0.646 0.441 ----- 2.688 0.092 ----- RESID 287 (A): 2.178 -0.204 ----- 1.590 -1.529 ----- RESID 288 (R): -4.323 0.013 ----- -2.040 -1.386 ----- RESID 289 (G): -3.234 ----- ----- 0.529 ----- ----- RESID 290 (V): 1.266 -0.485 ----- 1.841 -0.733 ----- RESID 291 (A): 0.143 -0.404 ----- 1.081 -0.831 ----- RESID 292 (G): 0.907 ----- ----- 2.593 ----- ----- RESID 293 (D): -3.758 0.091 ----- 0.170 -2.007 ----- RESID 294 (H): -0.070 -0.201 ----- -0.659 -2.444 ----- RESID 295 (I): -3.858 0.267 ----- -0.280 2.705 ----- RESID 296 (A): 0.851 0.106 ----- -1.065 1.931 ----- RESID 297 (T): -3.586 0.064 ----- -1.248 0.812 ----- RESID 298 (V): 0.075 -0.128 ----- -0.058 0.938 ----- RESID 299 (G): -0.124 ----- ----- 0.937 ----- ----- RESID 300 (L): 1.690 -0.173 ----- -0.874 -0.134 ----- RESID 301 (G): -0.890 ----- ----- 1.350 ----- ----- RESID 302 (S): 3.921 0.197 ----- 0.168 1.128 ----- RESID 303 (V): -4.614 -0.263 ----- -0.984 0.593 ----- RESID 304 (N): -5.901 -0.702 ----- 0.969 -0.493 ----- RESID 305 (P): ----- -0.618 ----- 0.930 -2.078 ----- RESID 306 (I): -1.179 -0.480 ----- -0.090 0.525 ----- RESID 307 (A): 3.788 -0.083 ----- -1.554 3.160 ----- RESID 308 (S): ----- -0.377 ----- 0.288 -0.345 ----- RESID 309 (N): -2.392 0.014 ----- 1.111 0.949 ----- RESID 310 (A): -2.716 -0.083 ----- 1.159 0.495 ----- RESID 311 (T): -7.322 0.409 ----- -2.175 -0.959 ----- RESID 312 (P): ----- -0.205 ----- 1.006 -0.810 ----- RESID 313 (E): -2.331 -0.221 ----- 3.148 -0.967 ----- RESID 314 (G): 1.985 ----- ----- 2.074 ----- ----- RESID 315 (R): -2.402 -0.078 ----- 4.417 0.147 ----- RESID 316 (A): -7.500 -0.279 ----- 1.961 -0.886 ----- RESID 317 (K): -2.711 -0.243 ----- 1.351 0.294 ----- RESID 318 (N): -4.801 -0.071 ----- 1.160 -0.701 ----- RESID 319 (R): -4.887 -0.259 ----- 0.126 -0.831 ----- RESID 320 (R): -1.879 0.395 ----- -0.629 0.289 ----- RESID 321 (V): -5.176 1.077 ----- -2.342 2.554 ----- RESID 322 (E): -1.243 0.269 ----- -1.633 1.739 ----- RESID 323 (I): -2.926 -0.081 ----- 0.959 0.452 ----- RESID 324 (V): 2.990 0.115 ----- 0.144 2.381 ----- RESID 325 (V): -0.219 -0.077 ----- 0.421 0.471 ----- DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 114 Average Difference: 1.734 +/- 2.367 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 135 Average Difference: 0.070 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.909 ppm Count: 124 Average Difference: -0.802 +/- 1.739 ppm DATA CS_STAT_INFO CB RMS: 2.232 ppm Count: 109 Average Difference: -0.348 +/- 2.215 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 5.048 -0.671 RESID 197 (Q): CA 55.439 55.439 55.068 0.371 RESID 197 (Q): CB 29.761 29.761 30.991 -1.230 RESID 198 (A): N 127.887 127.887 127.742 0.145 RESID 198 (A): CA 50.344 50.344 51.143 -0.799 RESID 198 (A): CB 17.659 17.659 18.787 -1.128 RESID 200 (P): HA 4.432 4.432 4.480 -0.048 RESID 200 (P): CA 63.102 63.102 63.021 0.081 RESID 200 (P): CB 32.036 32.036 32.360 -0.324 RESID 201 (G): N 108.979 108.979 111.109 -2.130 RESID 201 (G): CA 44.250 44.250 44.105 0.145 RESID 203 (P): HA 4.416 4.416 4.424 -0.008 RESID 203 (P): CA 62.677 62.677 62.796 -0.119 RESID 203 (P): CB 31.706 31.706 32.375 -0.669 RESID 204 (A): N 124.349 124.349 124.012 0.337 RESID 204 (A): HA 4.306 4.306 4.441 -0.135 RESID 204 (A): CA 52.248 52.248 51.503 0.745 RESID 204 (A): CB 19.019 19.019 19.431 -0.412 RESID 205 (S): N 114.233 114.233 114.890 -0.657 RESID 205 (S): HA 4.499 4.499 4.420 0.080 RESID 205 (S): CA 57.731 57.731 58.109 -0.378 RESID 205 (S): CB 64.400 64.400 63.591 0.809 RESID 206 (G): N 110.371 110.371 109.924 0.447 RESID 206 (G): CA 44.915 44.915 45.464 -0.549 RESID 208 (C): N 116.166 116.166 118.917 -2.751 RESID 208 (C): HA 4.685 4.685 4.774 -0.089 RESID 208 (C): CA 54.486 54.486 58.128 -3.642 RESID 208 (C): CB 40.730 40.730 28.264 12.466 RESID 209 (A): N 123.897 123.897 124.784 -0.887 RESID 209 (A): HA 4.120 4.120 4.672 -0.552 RESID 209 (A): CA 53.510 53.510 52.447 1.063 RESID 209 (A): CB 18.828 18.828 19.159 -0.331 RESID 210 (D): N 119.630 119.630 120.035 -0.405 RESID 210 (D): HA 4.710 4.710 4.709 0.001 RESID 210 (D): CA 53.293 53.293 53.713 -0.420 RESID 210 (D): CB 39.730 39.730 40.820 -1.090 RESID 211 (L): N 121.167 121.167 121.962 -0.795 RESID 211 (L): HA 4.102 4.102 4.150 -0.048 RESID 211 (L): CA 57.840 57.840 56.689 1.151 RESID 211 (L): CB 42.578 42.578 41.604 0.974 RESID 212 (Q): N 118.389 118.389 119.560 -1.171 RESID 212 (Q): HA 3.827 3.827 4.136 -0.309 RESID 212 (Q): CA 59.127 59.127 56.942 2.185 RESID 212 (Q): CB 28.569 28.569 28.642 -0.073 RESID 213 (S): N 114.847 114.847 113.690 1.157 RESID 213 (S): HA 4.185 4.185 4.324 -0.139 RESID 213 (S): CA 56.081 56.081 58.370 -2.289 RESID 213 (S): CB 63.521 63.521 63.361 0.160 RESID 214 (A): N 125.343 125.343 124.692 0.651 RESID 214 (A): HA 4.254 4.254 4.292 -0.038 RESID 214 (A): CA 54.780 54.780 52.620 2.159 RESID 214 (A): CB 18.584 18.584 18.700 -0.116 RESID 215 (I): N 118.410 118.410 120.879 -2.469 RESID 215 (I): HA 3.705 3.705 3.886 -0.181 RESID 215 (I): CA 64.890 64.890 60.952 3.938 RESID 215 (I): CB 37.135 37.135 37.077 0.058 RESID 216 (N): N 121.431 121.431 121.706 -0.275 RESID 216 (N): HA 4.585 4.585 4.654 -0.069 RESID 216 (N): CA 55.280 55.280 53.485 1.795 RESID 216 (N): CB 36.702 36.702 37.574 -0.872 RESID 217 (A): N 122.377 122.377 123.095 -0.718 RESID 217 (A): HA 4.246 4.246 4.254 -0.008 RESID 217 (A): CA 54.374 54.374 52.832 1.542 RESID 217 (A): CB 18.000 18.000 18.602 -0.602 RESID 218 (V): N 116.094 116.094 119.740 -3.646 RESID 218 (V): HA 3.981 3.981 3.911 0.070 RESID 218 (V): CA 64.440 64.440 62.820 1.620 RESID 218 (V): CB 32.200 32.200 31.841 0.359 RESID 219 (T): N 109.092 109.092 114.449 -5.357 RESID 219 (T): HA 4.146 4.146 4.233 -0.087 RESID 219 (T): CA 63.510 63.510 62.631 0.879 RESID 219 (T): CB 68.350 68.350 69.055 -0.705 RESID 220 (G): N 110.455 110.455 109.941 0.514 RESID 220 (G): CA 46.240 46.240 44.588 1.652 RESID 221 (G): N 108.204 108.204 107.896 0.308 RESID 221 (G): CA 43.540 43.540 44.788 -1.248 RESID 222 (P): HA 4.638 4.638 4.825 -0.187 RESID 222 (P): CA 62.390 62.390 62.126 0.265 RESID 222 (P): CB 33.000 33.000 32.590 0.410 RESID 223 (I): N 123.089 123.089 120.936 2.153 RESID 223 (I): HA 4.039 4.039 4.331 -0.292 RESID 223 (I): CA 59.690 59.690 60.285 -0.595 RESID 223 (I): CB 36.510 36.510 37.078 -0.568 RESID 224 (A): N 130.426 130.426 129.654 0.772 RESID 224 (A): HA 4.781 4.781 4.695 0.086 RESID 224 (A): CA 51.779 51.779 51.214 0.565 RESID 224 (A): CB 21.240 21.240 19.697 1.543 RESID 225 (F): N 117.863 117.863 119.554 -1.691 RESID 225 (F): HA 4.700 4.700 4.607 0.093 RESID 225 (F): CA 56.761 56.761 57.187 -0.425 RESID 225 (F): CB 41.967 41.967 40.568 1.399 RESID 226 (G): N 107.033 107.033 109.936 -2.903 RESID 226 (G): CA 44.486 44.486 44.976 -0.490 RESID 228 (D): N 117.058 117.058 121.631 -4.573 RESID 228 (D): HA 4.480 4.480 4.735 -0.255 RESID 228 (D): CA 54.210 54.210 55.828 -1.618 RESID 228 (D): CB 40.380 40.380 40.486 -0.106 RESID 229 (G): N 108.171 108.171 109.690 -1.519 RESID 229 (G): CA 45.747 45.747 44.583 1.164 RESID 230 (A): N 123.375 123.375 124.375 -1.000 RESID 230 (A): HA 4.477 4.477 4.810 -0.333 RESID 230 (A): CA 52.924 52.924 51.922 1.002 RESID 230 (A): CB 20.128 20.128 19.092 1.036 RESID 231 (S): N 112.879 112.879 115.351 -2.472 RESID 231 (S): HA 4.697 4.697 4.795 -0.098 RESID 231 (S): CA 57.150 57.150 57.558 -0.408 RESID 231 (S): CB 64.767 64.767 64.445 0.322 RESID 232 (L): N 123.466 123.466 122.941 0.525 RESID 232 (L): HA 3.774 3.774 4.077 -0.303 RESID 232 (L): CA 54.247 54.247 54.015 0.232 RESID 232 (L): CB 42.020 42.020 41.580 0.440 RESID 233 (I): N 118.405 118.405 119.478 -1.073 RESID 233 (I): HA 4.445 4.445 4.420 0.025 RESID 233 (I): CA 59.967 59.967 60.138 -0.171 RESID 233 (I): CB 36.666 36.666 37.899 -1.233 RESID 234 (P): HA 4.175 4.175 4.283 -0.108 RESID 234 (P): CA 66.400 66.400 64.415 1.984 RESID 234 (P): CB 31.590 31.590 31.747 -0.157 RESID 235 (A): N 117.839 117.839 122.056 -4.217 RESID 235 (A): HA 4.161 4.161 4.207 -0.046 RESID 235 (A): CA 54.320 54.320 52.430 1.890 RESID 235 (A): CB 18.644 18.644 18.364 0.280 RESID 236 (A): N 118.179 118.179 122.453 -4.274 RESID 236 (A): HA 4.047 4.047 4.061 -0.014 RESID 236 (A): CA 54.030 54.030 52.626 1.404 RESID 236 (A): CB 19.070 19.070 18.166 0.904 RESID 237 (Y): N 116.370 116.370 120.228 -3.858 RESID 237 (Y): HA 3.655 3.655 4.018 -0.363 RESID 237 (Y): CA 62.669 62.669 58.308 4.361 RESID 237 (Y): CB 36.626 36.626 38.396 -1.770 RESID 238 (E): N 117.717 117.717 120.041 -2.324 RESID 238 (E): HA 4.180 4.180 4.205 -0.025 RESID 238 (E): CA 59.180 59.180 56.896 2.284 RESID 238 (E): CB 29.000 29.000 29.768 -0.768 RESID 239 (I): N 118.657 118.657 120.227 -1.570 RESID 239 (I): HA 3.542 3.542 3.864 -0.322 RESID 239 (I): CA 65.460 65.460 61.384 4.076 RESID 239 (I): CB 38.600 38.600 37.958 0.642 RESID 240 (L): N 119.111 119.111 121.352 -2.241 RESID 240 (L): HA 3.953 3.953 4.193 -0.240 RESID 240 (L): CA 57.730 57.730 55.267 2.463 RESID 240 (L): CB 41.790 41.790 41.197 0.593 RESID 241 (N): N 121.146 121.146 119.087 2.059 RESID 241 (N): HA 4.400 4.400 4.719 -0.319 RESID 241 (N): CA 56.200 56.200 54.239 1.962 RESID 241 (N): CB 36.750 36.750 38.273 -1.523 RESID 242 (R): N 120.168 120.168 120.967 -0.799 RESID 242 (R): HA 4.274 4.274 4.415 -0.141 RESID 242 (R): CA 59.280 59.280 56.718 2.562 RESID 242 (R): CB 31.240 31.240 30.132 1.108 RESID 243 (V): N 121.717 121.717 120.847 0.870 RESID 243 (V): HA 3.365 3.365 3.867 -0.502 RESID 243 (V): CA 67.490 67.490 63.898 3.592 RESID 243 (V): CB 31.104 31.104 31.585 -0.481 RESID 244 (A): N 120.953 120.953 123.501 -2.548 RESID 244 (A): HA 3.797 3.797 4.087 -0.290 RESID 244 (A): CA 55.500 55.500 53.339 2.161 RESID 244 (A): CB 17.992 17.992 18.809 -0.817 RESID 245 (D): N 116.527 116.527 119.601 -3.074 RESID 245 (D): HA 4.364 4.364 4.396 -0.032 RESID 245 (D): CA 57.840 57.840 54.371 3.469 RESID 245 (D): CB 40.200 40.200 41.090 -0.890 RESID 246 (K): N 119.099 119.099 120.527 -1.428 RESID 246 (K): HA 4.098 4.098 4.273 -0.175 RESID 246 (K): CA 58.100 58.100 56.826 1.274 RESID 246 (K): CB 31.389 31.389 31.976 -0.587 RESID 247 (L): N 117.724 117.724 122.269 -4.545 RESID 247 (L): HA 3.932 3.932 4.288 -0.356 RESID 247 (L): CA 57.450 57.450 55.270 2.180 RESID 247 (L): CB 41.200 41.200 41.665 -0.465 RESID 248 (K): N 118.214 118.214 120.966 -2.752 RESID 248 (K): HA 3.912 3.912 4.146 -0.234 RESID 248 (K): CA 59.130 59.130 57.199 1.931 RESID 248 (K): CB 32.180 32.180 32.328 -0.148 RESID 249 (A): N 118.186 118.186 122.944 -4.758 RESID 249 (A): HA 4.288 4.288 4.215 0.073 RESID 249 (A): CA 52.800 52.800 52.776 0.024 RESID 249 (A): CB 18.728 18.728 18.883 -0.155 RESID 250 (C): N 116.796 116.796 120.743 -3.947 RESID 250 (C): HA 5.141 5.141 4.813 0.328 RESID 250 (C): CA 52.688 52.688 57.461 -4.773 RESID 250 (C): CB 41.797 41.797 27.724 14.073 RESID 251 (P): HA 4.375 4.375 4.573 -0.198 RESID 251 (P): CA 64.520 64.520 63.644 0.876 RESID 251 (P): CB 31.680 31.680 31.769 -0.089 RESID 252 (D): N 115.318 115.318 120.442 -5.124 RESID 252 (D): HA 4.776 4.776 4.597 0.179 RESID 252 (D): CA 54.470 54.470 54.010 0.460 RESID 252 (D): CB 40.969 40.969 41.159 -0.190 RESID 253 (A): N 123.618 123.618 124.024 -0.406 RESID 253 (A): HA 4.262 4.262 4.527 -0.265 RESID 253 (A): CA 52.758 52.758 51.540 1.218 RESID 253 (A): CB 19.378 19.378 19.631 -0.253 RESID 254 (R): N 121.112 121.112 121.840 -0.728 RESID 254 (R): HA 5.067 5.067 4.848 0.219 RESID 254 (R): CA 54.238 54.238 55.710 -1.472 RESID 254 (R): CB 32.184 32.184 31.005 1.179 RESID 255 (V): N 114.641 114.641 122.320 -7.679 RESID 255 (V): HA 5.165 5.165 4.777 0.388 RESID 255 (V): CA 58.824 58.824 61.116 -2.292 RESID 255 (V): CB 35.870 35.870 33.849 2.021 RESID 256 (T): N 123.180 123.180 122.575 0.605 RESID 256 (T): HA 4.858 4.858 4.700 0.158 RESID 256 (T): CA 61.924 61.924 62.319 -0.395 RESID 256 (T): CB 70.417 70.417 69.207 1.210 RESID 257 (I): N 127.385 127.385 129.034 -1.649 RESID 257 (I): HA 4.530 4.530 4.553 -0.023 RESID 257 (I): CA 58.711 58.711 60.384 -1.673 RESID 257 (I): CB 36.400 36.400 38.481 -2.081 RESID 258 (N): N 125.798 125.798 125.861 -0.063 RESID 258 (N): HA 5.490 5.490 5.145 0.345 RESID 258 (N): CA 51.600 51.600 51.994 -0.394 RESID 258 (N): CB 41.320 41.320 39.251 2.069 RESID 259 (G): N 109.882 109.882 110.621 -0.739 RESID 259 (G): CA 44.130 44.130 44.456 -0.326 RESID 260 (Y): N 118.593 118.593 118.615 -0.022 RESID 260 (Y): HA 5.542 5.542 4.968 0.574 RESID 260 (Y): CA 57.140 57.140 57.442 -0.302 RESID 260 (Y): CB 44.718 44.718 40.630 4.088 RESID 261 (T): N 112.242 112.242 116.093 -3.851 RESID 261 (T): HA 4.328 4.328 4.452 -0.124 RESID 261 (T): CA 59.720 59.720 61.487 -1.767 RESID 261 (T): CB 71.480 71.480 69.698 1.782 RESID 262 (D): N 117.333 117.333 123.389 -6.056 RESID 262 (D): HA 4.711 4.711 4.741 -0.030 RESID 262 (D): CA 54.083 54.083 53.693 0.390 RESID 262 (D): CB 41.565 41.565 42.176 -0.611 RESID 263 (N): N 113.654 113.654 119.588 -5.934 RESID 263 (N): HA 4.784 4.784 4.714 0.070 RESID 263 (N): CA 52.209 52.209 53.108 -0.899 RESID 263 (N): CB 38.150 38.150 38.640 -0.490 RESID 264 (T): N 114.460 114.460 115.458 -0.998 RESID 264 (T): HA 4.093 4.093 4.272 -0.179 RESID 264 (T): CA 63.363 63.363 62.163 1.200 RESID 264 (T): CB 69.800 69.800 69.076 0.724 RESID 265 (G): N 109.094 109.094 111.099 -2.005 RESID 265 (G): CA 44.469 44.469 45.019 -0.550 RESID 266 (S): N 114.686 114.686 115.327 -0.641 RESID 266 (S): HA 4.630 4.630 4.693 -0.063 RESID 266 (S): CA 57.020 57.020 57.674 -0.654 RESID 266 (S): CB 64.340 64.340 64.474 -0.134 RESID 268 (G): N 104.851 104.851 109.332 -4.481 RESID 268 (G): CA 46.240 46.240 45.229 1.011 RESID 269 (I): N 118.487 118.487 120.890 -2.403 RESID 269 (I): HA 4.216 4.216 4.257 -0.041 RESID 269 (I): CA 61.600 61.600 61.507 0.093 RESID 269 (I): CB 38.620 38.620 37.644 0.976 RESID 270 (N): N 120.261 120.261 120.172 0.089 RESID 270 (N): HA 4.542 4.542 4.704 -0.162 RESID 270 (N): CA 55.530 55.530 53.810 1.720 RESID 270 (N): CB 38.270 38.270 38.480 -0.210 RESID 271 (I): N 120.387 120.387 122.815 -2.428 RESID 271 (I): HA 3.594 3.594 4.151 -0.557 RESID 271 (I): CA 67.425 67.425 62.360 5.065 RESID 271 (I): CB 35.160 35.160 35.924 -0.764 RESID 272 (P): HA 4.455 4.455 4.214 0.241 RESID 272 (P): CA 65.930 65.930 64.756 1.174 RESID 272 (P): CB 30.300 30.300 31.445 -1.145 RESID 273 (L): N 119.501 119.501 121.091 -1.590 RESID 273 (L): HA 4.178 4.178 4.237 -0.059 RESID 273 (L): CA 58.310 58.310 56.582 1.728 RESID 273 (L): CB 42.370 42.370 41.038 1.333 RESID 274 (S): N 115.306 115.306 116.651 -1.345 RESID 274 (S): HA 3.759 3.759 4.232 -0.473 RESID 274 (S): CA 62.066 62.066 58.785 3.281 RESID 275 (A): N 127.532 127.532 125.529 2.003 RESID 275 (A): HA 3.858 3.858 4.061 -0.203 RESID 275 (A): CA 54.780 54.780 52.841 1.939 RESID 275 (A): CB 17.477 17.477 18.184 -0.707 RESID 276 (Q): N 120.144 120.144 119.572 0.572 RESID 276 (Q): HA 4.072 4.072 4.156 -0.084 RESID 276 (Q): CA 58.534 58.534 57.562 0.973 RESID 276 (Q): CB 27.601 27.601 28.501 -0.900 RESID 277 (R): N 118.459 118.459 120.281 -1.822 RESID 277 (R): HA 3.854 3.854 4.091 -0.237 RESID 277 (R): CA 60.070 60.070 56.559 3.511 RESID 277 (R): CB 28.708 28.708 28.985 -0.277 RESID 278 (A): N 119.120 119.120 124.540 -5.420 RESID 278 (A): HA 3.986 3.986 4.119 -0.133 RESID 278 (A): CA 55.013 55.013 52.642 2.371 RESID 278 (A): CB 18.092 18.092 18.831 -0.739 RESID 279 (K): N 119.187 119.187 120.179 -0.992 RESID 279 (K): HA 3.962 3.962 4.251 -0.289 RESID 279 (K): CA 59.201 59.201 57.766 1.435 RESID 279 (K): CB 32.410 32.410 32.182 0.228 RESID 280 (I): N 118.993 118.993 121.381 -2.388 RESID 280 (I): HA 3.961 3.961 3.875 0.086 RESID 280 (I): CA 65.018 65.018 62.835 2.183 RESID 280 (I): CB 38.270 38.270 37.989 0.281 RESID 281 (V): N 119.358 119.358 121.072 -1.714 RESID 281 (V): HA 3.618 3.618 3.879 -0.261 RESID 281 (V): CA 66.677 66.677 63.977 2.700 RESID 281 (V): CB 31.316 31.316 31.526 -0.210 RESID 282 (A): N 123.408 123.408 124.232 -0.824 RESID 282 (A): HA 3.852 3.852 4.133 -0.281 RESID 282 (A): CA 56.070 56.070 53.638 2.432 RESID 282 (A): CB 19.535 19.535 18.487 1.048 RESID 283 (D): N 116.302 116.302 118.645 -2.343 RESID 283 (D): HA 4.278 4.278 4.468 -0.190 RESID 283 (D): CA 57.020 57.020 54.260 2.760 RESID 283 (D): CB 39.683 39.683 40.890 -1.207 RESID 284 (Y): N 122.837 122.837 121.580 1.257 RESID 284 (Y): HA 4.175 4.175 4.366 -0.191 RESID 284 (Y): CA 62.410 62.410 58.972 3.438 RESID 284 (Y): CB 38.390 38.390 38.635 -0.245 RESID 285 (L): N 117.871 117.871 120.333 -2.462 RESID 285 (L): HA 3.825 3.825 4.125 -0.300 RESID 285 (L): CA 58.334 58.334 55.202 3.132 RESID 285 (L): CB 41.080 41.080 41.676 -0.596 RESID 286 (V): N 121.020 121.020 120.628 0.392 RESID 286 (V): HA 4.365 4.365 3.927 0.438 RESID 286 (V): CA 65.290 65.290 62.541 2.749 RESID 286 (V): CB 31.830 31.830 31.732 0.098 RESID 287 (A): N 125.605 125.605 123.325 2.280 RESID 287 (A): HA 4.097 4.097 4.238 -0.141 RESID 287 (A): CA 54.656 54.656 53.299 1.357 RESID 287 (A): CB 16.985 16.985 18.497 -1.512 RESID 288 (R): N 114.868 114.868 120.199 -5.331 RESID 288 (R): HA 4.187 4.187 4.255 -0.068 RESID 288 (R): CA 53.510 53.510 55.207 -1.697 RESID 288 (R): CB 28.900 28.900 30.045 -1.145 RESID 289 (G): N 105.902 105.902 109.325 -3.423 RESID 289 (G): CA 45.170 45.170 44.748 0.422 RESID 290 (V): N 123.863 123.863 122.784 1.079 RESID 290 (V): HA 3.670 3.670 4.131 -0.461 RESID 290 (V): CA 62.978 62.978 61.077 1.901 RESID 290 (V): CB 31.240 31.240 31.864 -0.624 RESID 291 (A): N 130.779 130.779 131.624 -0.845 RESID 291 (A): HA 4.113 4.113 4.446 -0.333 RESID 291 (A): CA 52.807 52.807 51.743 1.064 RESID 291 (A): CB 18.490 18.490 19.324 -0.834 RESID 292 (G): N 112.046 112.046 110.893 1.153 RESID 292 (G): CA 47.561 47.561 45.201 2.360 RESID 293 (D): N 115.754 115.754 119.713 -3.959 RESID 293 (D): HA 4.658 4.658 4.501 0.157 RESID 293 (D): CA 54.210 54.210 54.083 0.127 RESID 293 (D): CB 38.751 38.751 40.915 -2.164 RESID 294 (H): N 117.998 117.998 117.865 0.133 RESID 294 (H): HA 4.639 4.639 4.702 -0.063 RESID 294 (H): CA 55.295 55.295 55.458 -0.163 RESID 294 (H): CB 28.190 28.190 29.769 -1.579 RESID 295 (I): N 118.649 118.649 122.132 -3.483 RESID 295 (I): HA 4.813 4.813 4.522 0.291 RESID 295 (I): CA 60.300 60.300 60.631 -0.331 RESID 295 (I): CB 41.260 41.260 38.361 2.899 RESID 296 (A): N 130.487 130.487 130.208 0.279 RESID 296 (A): HA 4.886 4.886 4.748 0.138 RESID 296 (A): CA 50.340 50.340 51.310 -0.971 RESID 296 (A): CB 21.650 21.650 19.816 1.834 RESID 297 (T): N 113.543 113.543 116.838 -3.295 RESID 297 (T): HA 5.045 5.045 4.910 0.135 RESID 297 (T): CA 60.060 60.060 61.747 -1.687 RESID 297 (T): CB 70.543 70.543 69.735 0.808 RESID 298 (V): N 124.654 124.654 124.507 0.147 RESID 298 (V): HA 4.196 4.196 4.314 -0.118 RESID 298 (V): CA 61.710 61.710 61.735 -0.025 RESID 298 (V): CB 35.340 35.340 34.255 1.085 RESID 299 (G): N 113.806 113.806 114.510 -0.704 RESID 299 (G): CA 45.590 45.590 44.625 0.965 RESID 300 (L): N 125.413 125.413 123.756 1.657 RESID 300 (L): HA 4.329 4.329 4.543 -0.214 RESID 300 (L): CA 54.210 54.210 55.255 -1.045 RESID 300 (L): CB 41.790 41.790 41.778 0.012 RESID 301 (G): N 108.917 108.917 109.827 -0.910 RESID 301 (G): CA 46.197 46.197 44.818 1.379 RESID 302 (S): N 120.406 120.406 117.485 2.921 RESID 302 (S): HA 4.658 4.658 4.986 -0.328 RESID 302 (S): CA 58.025 58.025 58.192 -0.167 RESID 302 (S): CB 64.348 64.348 63.324 1.024 RESID 303 (V): N 118.119 118.119 121.192 -3.073 RESID 303 (V): HA 4.132 4.132 4.352 -0.220 RESID 303 (V): CA 61.480 61.480 62.385 -0.904 RESID 303 (V): CB 32.500 32.500 32.123 0.376 RESID 304 (N): N 114.780 114.780 121.326 -6.546 RESID 304 (N): HA 4.350 4.350 5.076 -0.726 RESID 304 (N): CA 53.230 53.230 51.921 1.309 RESID 304 (N): CB 38.390 38.390 39.302 -0.912 RESID 305 (P): HA 4.336 4.336 4.843 -0.507 RESID 305 (P): CA 63.910 63.910 62.734 1.176 RESID 305 (P): CB 30.701 30.701 32.977 -2.276 RESID 306 (I): N 116.453 116.453 116.992 -0.539 RESID 306 (I): HA 4.256 4.256 4.700 -0.444 RESID 306 (I): CA 60.890 60.890 60.941 -0.051 RESID 306 (I): CB 39.000 39.000 38.390 0.610 RESID 307 (A): N 127.341 127.341 123.607 3.734 RESID 307 (A): HA 4.542 4.542 4.615 -0.073 RESID 307 (A): CA 49.907 49.907 51.585 -1.678 RESID 307 (A): CB 23.023 23.023 19.814 3.209 RESID 308 (S): HA 4.251 4.251 4.619 -0.368 RESID 308 (S): CA 57.980 57.980 57.218 0.762 RESID 308 (S): CB 63.478 63.478 64.004 -0.526 RESID 309 (N): N 123.646 123.646 126.282 -2.636 RESID 309 (N): HA 4.784 4.784 4.828 -0.044 RESID 309 (N): CA 54.492 54.492 53.217 1.275 RESID 309 (N): CB 39.560 39.560 38.000 1.560 RESID 310 (A): N 122.194 122.194 123.261 -1.067 RESID 310 (A): HA 4.245 4.245 4.306 -0.061 RESID 310 (A): CA 53.563 53.563 52.473 1.090 RESID 310 (A): CB 19.267 19.267 18.746 0.521 RESID 311 (T): N 105.411 105.411 112.098 -6.687 RESID 311 (T): HA 5.040 5.040 4.641 0.399 RESID 311 (T): CA 57.064 57.064 59.035 -1.971 RESID 311 (T): CB 69.800 69.800 69.981 -0.181 RESID 312 (P): HA 4.142 4.142 4.311 -0.169 RESID 312 (P): CA 65.230 65.230 64.143 1.087 RESID 312 (P): CB 31.320 31.320 32.213 -0.893 RESID 313 (E): N 118.377 118.377 120.012 -1.635 RESID 313 (E): HA 4.066 4.066 4.303 -0.237 RESID 313 (E): CA 59.720 59.720 56.581 3.139 RESID 313 (E): CB 28.430 28.430 29.518 -1.088 RESID 314 (G): N 111.905 111.905 109.169 2.736 RESID 314 (G): CA 46.818 46.818 44.839 1.979 RESID 315 (R): N 119.012 119.012 121.464 -2.452 RESID 315 (R): HA 4.048 4.048 4.109 -0.061 RESID 315 (R): CA 60.601 60.601 56.159 4.442 RESID 315 (R): CB 30.600 30.600 30.445 0.155 RESID 316 (A): N 116.527 116.527 123.733 -7.206 RESID 316 (A): HA 3.950 3.950 4.318 -0.368 RESID 316 (A): CA 54.564 54.564 52.348 2.216 RESID 316 (A): CB 17.895 17.895 18.732 -0.837 RESID 317 (K): N 117.255 117.255 120.031 -2.776 RESID 317 (K): HA 4.038 4.038 4.319 -0.281 RESID 317 (K): CA 57.621 57.621 56.062 1.559 RESID 317 (K): CB 32.510 32.510 32.586 -0.076 RESID 318 (N): N 114.158 114.158 118.637 -4.479 RESID 318 (N): HA 4.566 4.566 4.624 -0.058 RESID 318 (N): CA 54.640 54.640 53.469 1.171 RESID 318 (N): CB 37.809 37.809 38.444 -0.635 RESID 319 (R): N 118.146 118.146 122.521 -4.375 RESID 319 (R): HA 4.210 4.210 4.554 -0.344 RESID 319 (R): CA 56.000 56.000 55.744 0.256 RESID 319 (R): CB 29.168 29.168 29.969 -0.801 RESID 320 (R): N 121.512 121.512 123.669 -2.157 RESID 320 (R): HA 5.519 5.519 5.248 0.271 RESID 320 (R): CA 54.560 54.560 55.328 -0.768 RESID 320 (R): CB 32.000 32.000 31.868 0.132 RESID 321 (V): N 116.321 116.321 121.301 -4.980 RESID 321 (V): HA 5.637 5.637 4.574 1.063 RESID 321 (V): CA 59.400 59.400 61.662 -2.262 RESID 321 (V): CB 36.540 36.540 34.207 2.333 RESID 322 (E): N 123.621 123.621 125.478 -1.857 RESID 322 (E): HA 5.040 5.040 4.815 0.225 RESID 322 (E): CA 54.600 54.600 56.339 -1.739 RESID 322 (E): CB 33.174 33.174 31.349 1.825 RESID 323 (I): N 121.679 121.679 124.674 -2.995 RESID 323 (I): HA 4.466 4.466 4.603 -0.137 RESID 323 (I): CA 61.390 61.390 60.356 1.034 RESID 323 (I): CB 38.970 38.970 38.345 0.625 RESID 324 (V): N 130.199 130.199 125.747 4.452 RESID 324 (V): HA 4.719 4.719 4.771 -0.052 RESID 324 (V): CA 61.240 61.240 60.745 0.495 RESID 324 (V): CB 34.700 34.700 31.982 2.718 RESID 325 (V): N 126.689 126.689 125.104 1.585 RESID 325 (V): HA 4.303 4.303 4.476 -0.173 RESID 325 (V): CA 61.926 61.926 62.206 -0.280 RESID 325 (V): CB 32.650 32.650 31.738 0.912 N HA C CA CB H RESID 198 (A): 0.145 ----- ----- -0.799 -1.128 ----- RESID 200 (P): ----- -0.048 ----- 0.081 -0.324 ----- RESID 201 (G): -2.130 ----- ----- 0.145 ----- ----- RESID 203 (P): ----- -0.008 ----- -0.119 -0.669 ----- RESID 204 (A): 0.337 -0.135 ----- 0.745 -0.412 ----- RESID 205 (S): -0.657 0.080 ----- -0.378 0.809 ----- RESID 206 (G): 0.447 ----- ----- -0.549 ----- ----- RESID 208 (C): -2.751 -0.089 ----- -3.642 12.466 ----- RESID 209 (A): -0.887 -0.552 ----- 1.063 -0.331 ----- RESID 210 (D): -0.405 0.001 ----- -0.420 -1.090 ----- RESID 211 (L): -0.795 -0.048 ----- 1.151 0.974 ----- RESID 212 (Q): -1.171 -0.309 ----- 2.185 -0.073 ----- RESID 213 (S): 1.157 -0.139 ----- -2.289 0.160 ----- RESID 214 (A): 0.651 -0.038 ----- 2.159 -0.116 ----- RESID 215 (I): -2.469 -0.181 ----- 3.938 0.058 ----- RESID 216 (N): -0.275 -0.069 ----- 1.795 -0.872 ----- RESID 217 (A): -0.718 -0.008 ----- 1.542 -0.602 ----- RESID 218 (V): -3.646 0.070 ----- 1.620 0.359 ----- RESID 219 (T): -5.357 -0.087 ----- 0.879 -0.705 ----- RESID 220 (G): 0.514 ----- ----- 1.652 ----- ----- RESID 221 (G): 0.308 ----- ----- -1.248 ----- ----- RESID 222 (P): ----- -0.187 ----- 0.265 0.410 ----- RESID 223 (I): 2.153 -0.292 ----- -0.595 -0.568 ----- RESID 224 (A): 0.772 0.086 ----- 0.565 1.543 ----- RESID 225 (F): -1.691 0.093 ----- -0.425 1.399 ----- RESID 226 (G): -2.903 ----- ----- -0.490 ----- ----- RESID 228 (D): -4.573 -0.255 ----- -1.618 -0.106 ----- RESID 229 (G): -1.519 ----- ----- 1.164 ----- ----- RESID 230 (A): -1.000 -0.333 ----- 1.002 1.036 ----- RESID 231 (S): -2.472 -0.098 ----- -0.408 0.322 ----- RESID 232 (L): 0.525 -0.303 ----- 0.232 0.440 ----- RESID 233 (I): -1.073 0.025 ----- -0.171 -1.233 ----- RESID 234 (P): ----- -0.108 ----- 1.984 -0.157 ----- RESID 235 (A): -4.217 -0.046 ----- 1.890 0.280 ----- RESID 236 (A): -4.274 -0.014 ----- 1.404 0.904 ----- RESID 237 (Y): -3.858 -0.363 ----- 4.361 -1.770 ----- RESID 238 (E): -2.324 -0.025 ----- 2.284 -0.768 ----- RESID 239 (I): -1.570 -0.322 ----- 4.076 0.642 ----- RESID 240 (L): -2.241 -0.240 ----- 2.463 0.593 ----- RESID 241 (N): 2.059 -0.319 ----- 1.962 -1.523 ----- RESID 242 (R): -0.799 -0.141 ----- 2.562 1.108 ----- RESID 243 (V): 0.870 -0.502 ----- 3.592 -0.481 ----- RESID 244 (A): -2.548 -0.290 ----- 2.161 -0.817 ----- RESID 245 (D): -3.074 -0.032 ----- 3.469 -0.890 ----- RESID 246 (K): -1.428 -0.175 ----- 1.274 -0.587 ----- RESID 247 (L): -4.545 -0.356 ----- 2.180 -0.465 ----- RESID 248 (K): -2.752 -0.234 ----- 1.931 -0.148 ----- RESID 249 (A): -4.758 0.073 ----- 0.024 -0.155 ----- RESID 250 (C): -3.947 0.328 ----- -4.773 14.073 ----- RESID 251 (P): ----- -0.198 ----- 0.876 -0.089 ----- RESID 252 (D): -5.124 0.179 ----- 0.460 -0.190 ----- RESID 253 (A): -0.406 -0.265 ----- 1.218 -0.253 ----- RESID 254 (R): -0.728 0.219 ----- -1.472 1.179 ----- RESID 255 (V): -7.679 0.388 ----- -2.292 2.021 ----- RESID 256 (T): 0.605 0.158 ----- -0.395 1.210 ----- RESID 257 (I): -1.649 -0.023 ----- -1.673 -2.081 ----- RESID 258 (N): -0.063 0.345 ----- -0.394 2.069 ----- RESID 259 (G): -0.739 ----- ----- -0.326 ----- ----- RESID 260 (Y): -0.022 0.574 ----- -0.302 4.088 ----- RESID 261 (T): -3.851 -0.124 ----- -1.767 1.782 ----- RESID 262 (D): -6.056 -0.030 ----- 0.390 -0.611 ----- RESID 263 (N): -5.934 0.070 ----- -0.899 -0.490 ----- RESID 264 (T): -0.998 -0.179 ----- 1.200 0.724 ----- RESID 265 (G): -2.005 ----- ----- -0.550 ----- ----- RESID 266 (S): -0.641 -0.063 ----- -0.654 -0.134 ----- RESID 268 (G): -4.481 ----- ----- 1.011 ----- ----- RESID 269 (I): -2.403 -0.041 ----- 0.093 0.976 ----- RESID 270 (N): 0.089 -0.162 ----- 1.720 -0.210 ----- RESID 271 (I): -2.428 -0.557 ----- 5.065 -0.764 ----- RESID 272 (P): ----- 0.241 ----- 1.174 -1.145 ----- RESID 273 (L): -1.590 -0.059 ----- 1.728 1.333 ----- RESID 274 (S): -1.345 -0.473 ----- 3.281 ----- ----- RESID 275 (A): 2.003 -0.203 ----- 1.939 -0.707 ----- RESID 276 (Q): 0.572 -0.084 ----- 0.973 -0.900 ----- RESID 277 (R): -1.822 -0.237 ----- 3.511 -0.277 ----- RESID 278 (A): -5.420 -0.133 ----- 2.371 -0.739 ----- RESID 279 (K): -0.992 -0.289 ----- 1.435 0.228 ----- RESID 280 (I): -2.388 0.086 ----- 2.183 0.281 ----- RESID 281 (V): -1.714 -0.261 ----- 2.700 -0.210 ----- RESID 282 (A): -0.824 -0.281 ----- 2.432 1.048 ----- RESID 283 (D): -2.343 -0.190 ----- 2.760 -1.207 ----- RESID 284 (Y): 1.257 -0.191 ----- 3.438 -0.245 ----- RESID 285 (L): -2.462 -0.300 ----- 3.132 -0.596 ----- RESID 286 (V): 0.392 0.438 ----- 2.749 0.098 ----- RESID 287 (A): 2.280 -0.141 ----- 1.357 -1.512 ----- RESID 288 (R): -5.331 -0.068 ----- -1.697 -1.145 ----- RESID 289 (G): -3.423 ----- ----- 0.422 ----- ----- RESID 290 (V): 1.079 -0.461 ----- 1.901 -0.624 ----- RESID 291 (A): -0.845 -0.333 ----- 1.064 -0.834 ----- RESID 292 (G): 1.153 ----- ----- 2.360 ----- ----- RESID 293 (D): -3.959 0.157 ----- 0.127 -2.164 ----- RESID 294 (H): 0.133 -0.063 ----- -0.163 -1.579 ----- RESID 295 (I): -3.483 0.291 ----- -0.331 2.899 ----- RESID 296 (A): 0.279 0.138 ----- -0.971 1.834 ----- RESID 297 (T): -3.295 0.135 ----- -1.687 0.808 ----- RESID 298 (V): 0.147 -0.118 ----- -0.025 1.085 ----- RESID 299 (G): -0.704 ----- ----- 0.965 ----- ----- RESID 300 (L): 1.657 -0.214 ----- -1.045 0.012 ----- RESID 301 (G): -0.910 ----- ----- 1.379 ----- ----- RESID 302 (S): 2.921 -0.328 ----- -0.167 1.024 ----- RESID 303 (V): -3.073 -0.220 ----- -0.904 0.376 ----- RESID 304 (N): -6.546 -0.726 ----- 1.309 -0.912 ----- RESID 305 (P): ----- -0.507 ----- 1.176 -2.276 ----- RESID 306 (I): -0.539 -0.444 ----- -0.051 0.610 ----- RESID 307 (A): 3.734 -0.073 ----- -1.678 3.209 ----- RESID 308 (S): ----- -0.368 ----- 0.762 -0.526 ----- RESID 309 (N): -2.636 -0.044 ----- 1.275 1.560 ----- RESID 310 (A): -1.067 -0.061 ----- 1.090 0.521 ----- RESID 311 (T): -6.687 0.399 ----- -1.971 -0.181 ----- RESID 312 (P): ----- -0.169 ----- 1.087 -0.893 ----- RESID 313 (E): -1.635 -0.237 ----- 3.139 -1.088 ----- RESID 314 (G): 2.736 ----- ----- 1.979 ----- ----- RESID 315 (R): -2.452 -0.061 ----- 4.442 0.155 ----- RESID 316 (A): -7.206 -0.368 ----- 2.216 -0.837 ----- RESID 317 (K): -2.776 -0.281 ----- 1.559 -0.076 ----- RESID 318 (N): -4.479 -0.058 ----- 1.171 -0.635 ----- RESID 319 (R): -4.375 -0.344 ----- 0.256 -0.801 ----- RESID 320 (R): -2.157 0.271 ----- -0.768 0.132 ----- RESID 321 (V): -4.980 1.063 ----- -2.262 2.333 ----- RESID 322 (E): -1.857 0.225 ----- -1.739 1.825 ----- RESID 323 (I): -2.995 -0.137 ----- 1.034 0.625 ----- RESID 324 (V): 4.452 -0.052 ----- 0.495 2.718 ----- RESID 325 (V): 1.585 -0.173 ----- -0.280 0.912 ----- DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 114 Average Difference: 1.626 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 135 Average Difference: 0.083 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.865 ppm Count: 124 Average Difference: -0.776 +/- 1.703 ppm DATA CS_STAT_INFO CB RMS: 2.130 ppm Count: 109 Average Difference: -0.304 +/- 2.118 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 5.011 -0.634 RESID 197 (Q): CA 55.439 55.439 55.114 0.325 RESID 197 (Q): CB 29.761 29.761 31.075 -1.314 RESID 198 (A): N 127.887 127.887 125.260 2.627 RESID 198 (A): CA 50.344 50.344 50.819 -0.475 RESID 198 (A): CB 17.659 17.659 18.505 -0.845 RESID 200 (P): HA 4.432 4.432 4.325 0.107 RESID 200 (P): CA 63.102 63.102 63.191 -0.089 RESID 200 (P): CB 32.036 32.036 32.382 -0.346 RESID 201 (G): N 108.979 108.979 112.527 -3.548 RESID 201 (G): CA 44.250 44.250 44.276 -0.026 RESID 203 (P): HA 4.416 4.416 4.584 -0.168 RESID 203 (P): CA 62.677 62.677 62.784 -0.107 RESID 203 (P): CB 31.706 31.706 32.667 -0.961 RESID 204 (A): N 124.349 124.349 122.959 1.390 RESID 204 (A): HA 4.306 4.306 4.435 -0.129 RESID 204 (A): CA 52.248 52.248 52.163 0.085 RESID 204 (A): CB 19.019 19.019 19.474 -0.455 RESID 205 (S): N 114.233 114.233 115.907 -1.674 RESID 205 (S): HA 4.499 4.499 4.558 -0.059 RESID 205 (S): CA 57.731 57.731 57.812 -0.081 RESID 205 (S): CB 64.400 64.400 63.675 0.726 RESID 206 (G): N 110.371 110.371 110.825 -0.454 RESID 206 (G): CA 44.915 44.915 43.769 1.146 RESID 208 (C): N 116.166 116.166 117.961 -1.795 RESID 208 (C): HA 4.685 4.685 4.737 -0.052 RESID 208 (C): CA 54.486 54.486 57.679 -3.193 RESID 208 (C): CB 40.730 40.730 27.435 13.295 RESID 209 (A): N 123.897 123.897 125.458 -1.561 RESID 209 (A): HA 4.120 4.120 4.427 -0.307 RESID 209 (A): CA 53.510 53.510 53.324 0.186 RESID 209 (A): CB 18.828 18.828 19.031 -0.203 RESID 210 (D): N 119.630 119.630 120.156 -0.526 RESID 210 (D): HA 4.710 4.710 4.579 0.131 RESID 210 (D): CA 53.293 53.293 53.569 -0.276 RESID 210 (D): CB 39.730 39.730 40.582 -0.852 RESID 211 (L): N 121.167 121.167 123.832 -2.665 RESID 211 (L): HA 4.102 4.102 4.118 -0.016 RESID 211 (L): CA 57.840 57.840 56.369 1.471 RESID 211 (L): CB 42.578 42.578 42.105 0.473 RESID 212 (Q): N 118.389 118.389 120.334 -1.945 RESID 212 (Q): HA 3.827 3.827 4.081 -0.254 RESID 212 (Q): CA 59.127 59.127 57.115 2.012 RESID 212 (Q): CB 28.569 28.569 28.884 -0.315 RESID 213 (S): N 114.847 114.847 114.567 0.280 RESID 213 (S): HA 4.185 4.185 4.312 -0.127 RESID 213 (S): CA 56.081 56.081 58.333 -2.252 RESID 213 (S): CB 63.521 63.521 63.093 0.428 RESID 214 (A): N 125.343 125.343 123.711 1.632 RESID 214 (A): HA 4.254 4.254 4.296 -0.042 RESID 214 (A): CA 54.780 54.780 52.578 2.201 RESID 214 (A): CB 18.584 18.584 18.801 -0.217 RESID 215 (I): N 118.410 118.410 121.607 -3.197 RESID 215 (I): HA 3.705 3.705 3.895 -0.190 RESID 215 (I): CA 64.890 64.890 60.590 4.300 RESID 215 (I): CB 37.135 37.135 36.555 0.580 RESID 216 (N): N 121.431 121.431 122.766 -1.335 RESID 216 (N): HA 4.585 4.585 4.787 -0.202 RESID 216 (N): CA 55.280 55.280 54.141 1.139 RESID 216 (N): CB 36.702 36.702 37.146 -0.444 RESID 217 (A): N 122.377 122.377 122.926 -0.549 RESID 217 (A): HA 4.246 4.246 4.249 -0.003 RESID 217 (A): CA 54.374 54.374 52.987 1.387 RESID 217 (A): CB 18.000 18.000 18.559 -0.559 RESID 218 (V): N 116.094 116.094 120.599 -4.505 RESID 218 (V): HA 3.981 3.981 3.904 0.077 RESID 218 (V): CA 64.440 64.440 63.306 1.135 RESID 218 (V): CB 32.200 32.200 31.727 0.473 RESID 219 (T): N 109.092 109.092 112.470 -3.378 RESID 219 (T): HA 4.146 4.146 4.208 -0.062 RESID 219 (T): CA 63.510 63.510 62.504 1.006 RESID 219 (T): CB 68.350 68.350 68.946 -0.596 RESID 220 (G): N 110.455 110.455 110.819 -0.364 RESID 220 (G): CA 46.240 46.240 44.655 1.585 RESID 221 (G): N 108.204 108.204 108.050 0.154 RESID 221 (G): CA 43.540 43.540 44.848 -1.308 RESID 222 (P): HA 4.638 4.638 4.764 -0.126 RESID 222 (P): CA 62.390 62.390 62.082 0.308 RESID 222 (P): CB 33.000 33.000 32.587 0.413 RESID 223 (I): N 123.089 123.089 121.210 1.879 RESID 223 (I): HA 4.039 4.039 4.377 -0.338 RESID 223 (I): CA 59.690 59.690 60.446 -0.756 RESID 223 (I): CB 36.510 36.510 36.812 -0.302 RESID 224 (A): N 130.426 130.426 129.409 1.017 RESID 224 (A): HA 4.781 4.781 4.722 0.059 RESID 224 (A): CA 51.779 51.779 51.236 0.543 RESID 224 (A): CB 21.240 21.240 19.685 1.555 RESID 225 (F): N 117.863 117.863 119.424 -1.561 RESID 225 (F): HA 4.700 4.700 4.723 -0.023 RESID 225 (F): CA 56.761 56.761 57.102 -0.341 RESID 225 (F): CB 41.967 41.967 40.766 1.201 RESID 226 (G): N 107.033 107.033 110.389 -3.356 RESID 226 (G): CA 44.486 44.486 44.913 -0.426 RESID 228 (D): N 117.058 117.058 121.742 -4.684 RESID 228 (D): HA 4.480 4.480 4.772 -0.292 RESID 228 (D): CA 54.210 54.210 55.598 -1.388 RESID 228 (D): CB 40.380 40.380 40.380 -0.000 RESID 229 (G): N 108.171 108.171 110.076 -1.905 RESID 229 (G): CA 45.747 45.747 44.686 1.061 RESID 230 (A): N 123.375 123.375 124.340 -0.965 RESID 230 (A): HA 4.477 4.477 4.809 -0.332 RESID 230 (A): CA 52.924 52.924 51.761 1.163 RESID 230 (A): CB 20.128 20.128 19.161 0.967 RESID 231 (S): N 112.879 112.879 115.869 -2.990 RESID 231 (S): HA 4.697 4.697 4.748 -0.051 RESID 231 (S): CA 57.150 57.150 57.432 -0.282 RESID 231 (S): CB 64.767 64.767 64.408 0.359 RESID 232 (L): N 123.466 123.466 120.752 2.714 RESID 232 (L): HA 3.774 3.774 4.017 -0.243 RESID 232 (L): CA 54.247 54.247 53.485 0.762 RESID 232 (L): CB 42.020 42.020 41.463 0.557 RESID 233 (I): N 118.405 118.405 118.220 0.185 RESID 233 (I): HA 4.445 4.445 4.440 0.005 RESID 233 (I): CA 59.967 59.967 59.854 0.113 RESID 233 (I): CB 36.666 36.666 37.704 -1.038 RESID 234 (P): HA 4.175 4.175 4.376 -0.201 RESID 234 (P): CA 66.400 66.400 64.483 1.917 RESID 234 (P): CB 31.590 31.590 31.837 -0.247 RESID 235 (A): N 117.839 117.839 122.516 -4.677 RESID 235 (A): HA 4.161 4.161 4.240 -0.079 RESID 235 (A): CA 54.320 54.320 52.203 2.117 RESID 235 (A): CB 18.644 18.644 18.402 0.241 RESID 236 (A): N 118.179 118.179 122.457 -4.278 RESID 236 (A): HA 4.047 4.047 4.096 -0.049 RESID 236 (A): CA 54.030 54.030 52.052 1.978 RESID 236 (A): CB 19.070 19.070 18.557 0.513 RESID 237 (Y): N 116.370 116.370 119.811 -3.441 RESID 237 (Y): HA 3.655 3.655 4.114 -0.459 RESID 237 (Y): CA 62.669 62.669 57.787 4.882 RESID 237 (Y): CB 36.626 36.626 38.009 -1.383 RESID 238 (E): N 117.717 117.717 120.902 -3.185 RESID 238 (E): HA 4.180 4.180 4.170 0.010 RESID 238 (E): CA 59.180 59.180 57.024 2.156 RESID 238 (E): CB 29.000 29.000 29.778 -0.778 RESID 239 (I): N 118.657 118.657 120.274 -1.617 RESID 239 (I): HA 3.542 3.542 3.919 -0.377 RESID 239 (I): CA 65.460 65.460 61.527 3.933 RESID 239 (I): CB 38.600 38.600 37.845 0.755 RESID 240 (L): N 119.111 119.111 122.165 -3.054 RESID 240 (L): HA 3.953 3.953 4.231 -0.278 RESID 240 (L): CA 57.730 57.730 55.891 1.839 RESID 240 (L): CB 41.790 41.790 41.367 0.423 RESID 241 (N): N 121.146 121.146 118.574 2.572 RESID 241 (N): HA 4.400 4.400 4.703 -0.303 RESID 241 (N): CA 56.200 56.200 54.096 2.104 RESID 241 (N): CB 36.750 36.750 38.595 -1.845 RESID 242 (R): N 120.168 120.168 120.446 -0.278 RESID 242 (R): HA 4.274 4.274 4.383 -0.109 RESID 242 (R): CA 59.280 59.280 56.180 3.100 RESID 242 (R): CB 31.240 31.240 30.388 0.852 RESID 243 (V): N 121.717 121.717 120.821 0.896 RESID 243 (V): HA 3.365 3.365 3.973 -0.608 RESID 243 (V): CA 67.490 67.490 62.866 4.624 RESID 243 (V): CB 31.104 31.104 31.248 -0.144 RESID 244 (A): N 120.953 120.953 123.651 -2.698 RESID 244 (A): HA 3.797 3.797 4.244 -0.447 RESID 244 (A): CA 55.500 55.500 53.333 2.167 RESID 244 (A): CB 17.992 17.992 18.899 -0.907 RESID 245 (D): N 116.527 116.527 120.390 -3.863 RESID 245 (D): HA 4.364 4.364 4.389 -0.025 RESID 245 (D): CA 57.840 57.840 54.715 3.125 RESID 245 (D): CB 40.200 40.200 41.236 -1.036 RESID 246 (K): N 119.099 119.099 120.976 -1.877 RESID 246 (K): HA 4.098 4.098 4.308 -0.210 RESID 246 (K): CA 58.100 58.100 56.950 1.150 RESID 246 (K): CB 31.389 31.389 31.677 -0.288 RESID 247 (L): N 117.724 117.724 122.191 -4.467 RESID 247 (L): HA 3.932 3.932 4.255 -0.323 RESID 247 (L): CA 57.450 57.450 55.481 1.969 RESID 247 (L): CB 41.200 41.200 41.590 -0.390 RESID 248 (K): N 118.214 118.214 120.880 -2.666 RESID 248 (K): HA 3.912 3.912 4.117 -0.205 RESID 248 (K): CA 59.130 59.130 56.965 2.165 RESID 248 (K): CB 32.180 32.180 32.177 0.003 RESID 249 (A): N 118.186 118.186 123.461 -5.275 RESID 249 (A): HA 4.288 4.288 4.262 0.026 RESID 249 (A): CA 52.800 52.800 52.251 0.549 RESID 249 (A): CB 18.728 18.728 19.152 -0.424 RESID 250 (C): N 116.796 116.796 120.783 -3.987 RESID 250 (C): HA 5.141 5.141 4.809 0.332 RESID 250 (C): CA 52.688 52.688 56.760 -4.072 RESID 250 (C): CB 41.797 41.797 27.964 13.833 RESID 251 (P): HA 4.375 4.375 4.505 -0.130 RESID 251 (P): CA 64.520 64.520 63.746 0.774 RESID 251 (P): CB 31.680 31.680 31.838 -0.158 RESID 252 (D): N 115.318 115.318 120.584 -5.266 RESID 252 (D): HA 4.776 4.776 4.623 0.153 RESID 252 (D): CA 54.470 54.470 54.021 0.449 RESID 252 (D): CB 40.969 40.969 41.141 -0.172 RESID 253 (A): N 123.618 123.618 123.845 -0.227 RESID 253 (A): HA 4.262 4.262 4.653 -0.391 RESID 253 (A): CA 52.758 52.758 51.436 1.322 RESID 253 (A): CB 19.378 19.378 19.808 -0.430 RESID 254 (R): N 121.112 121.112 121.417 -0.305 RESID 254 (R): HA 5.067 5.067 4.820 0.247 RESID 254 (R): CA 54.238 54.238 55.270 -1.032 RESID 254 (R): CB 32.184 32.184 31.041 1.143 RESID 255 (V): N 114.641 114.641 122.045 -7.404 RESID 255 (V): HA 5.165 5.165 4.746 0.419 RESID 255 (V): CA 58.824 58.824 61.424 -2.600 RESID 255 (V): CB 35.870 35.870 33.387 2.483 RESID 256 (T): N 123.180 123.180 122.156 1.024 RESID 256 (T): HA 4.858 4.858 4.756 0.102 RESID 256 (T): CA 61.924 61.924 62.285 -0.361 RESID 256 (T): CB 70.417 70.417 69.320 1.097 RESID 257 (I): N 127.385 127.385 128.605 -1.220 RESID 257 (I): HA 4.530 4.530 4.537 -0.007 RESID 257 (I): CA 58.711 58.711 60.419 -1.708 RESID 257 (I): CB 36.400 36.400 38.641 -2.241 RESID 258 (N): N 125.798 125.798 126.054 -0.256 RESID 258 (N): HA 5.490 5.490 5.094 0.396 RESID 258 (N): CA 51.600 51.600 52.017 -0.418 RESID 258 (N): CB 41.320 41.320 39.224 2.095 RESID 259 (G): N 109.882 109.882 110.493 -0.611 RESID 259 (G): CA 44.130 44.130 44.357 -0.227 RESID 260 (Y): N 118.593 118.593 120.293 -1.700 RESID 260 (Y): HA 5.542 5.542 4.984 0.558 RESID 260 (Y): CA 57.140 57.140 57.003 0.137 RESID 260 (Y): CB 44.718 44.718 40.905 3.813 RESID 261 (T): N 112.242 112.242 117.819 -5.577 RESID 261 (T): HA 4.328 4.328 4.586 -0.258 RESID 261 (T): CA 59.720 59.720 61.468 -1.748 RESID 261 (T): CB 71.480 71.480 70.200 1.280 RESID 262 (D): N 117.333 117.333 122.417 -5.084 RESID 262 (D): HA 4.711 4.711 4.804 -0.093 RESID 262 (D): CA 54.083 54.083 53.555 0.528 RESID 262 (D): CB 41.565 41.565 41.789 -0.224 RESID 263 (N): N 113.654 113.654 119.420 -5.766 RESID 263 (N): HA 4.784 4.784 4.728 0.056 RESID 263 (N): CA 52.209 52.209 53.010 -0.801 RESID 263 (N): CB 38.150 38.150 38.405 -0.255 RESID 264 (T): N 114.460 114.460 117.033 -2.573 RESID 264 (T): HA 4.093 4.093 4.326 -0.233 RESID 264 (T): CA 63.363 63.363 62.638 0.725 RESID 264 (T): CB 69.800 69.800 69.138 0.662 RESID 265 (G): N 109.094 109.094 109.893 -0.799 RESID 265 (G): CA 44.469 44.469 44.297 0.172 RESID 266 (S): N 114.686 114.686 116.130 -1.444 RESID 266 (S): HA 4.630 4.630 4.555 0.075 RESID 266 (S): CA 57.020 57.020 58.158 -1.139 RESID 266 (S): CB 64.340 64.340 64.286 0.054 RESID 268 (G): N 104.851 104.851 109.683 -4.832 RESID 268 (G): CA 46.240 46.240 45.155 1.085 RESID 269 (I): N 118.487 118.487 120.576 -2.089 RESID 269 (I): HA 4.216 4.216 4.194 0.022 RESID 269 (I): CA 61.600 61.600 60.902 0.698 RESID 269 (I): CB 38.620 38.620 38.290 0.330 RESID 270 (N): N 120.261 120.261 119.652 0.609 RESID 270 (N): HA 4.542 4.542 4.582 -0.040 RESID 270 (N): CA 55.530 55.530 53.849 1.681 RESID 270 (N): CB 38.270 38.270 38.304 -0.034 RESID 271 (I): N 120.387 120.387 122.262 -1.875 RESID 271 (I): HA 3.594 3.594 4.041 -0.447 RESID 271 (I): CA 67.425 67.425 62.755 4.670 RESID 271 (I): CB 35.160 35.160 35.995 -0.834 RESID 272 (P): HA 4.455 4.455 4.204 0.251 RESID 272 (P): CA 65.930 65.930 65.005 0.925 RESID 272 (P): CB 30.300 30.300 31.397 -1.097 RESID 273 (L): N 119.501 119.501 121.423 -1.922 RESID 273 (L): HA 4.178 4.178 4.206 -0.028 RESID 273 (L): CA 58.310 58.310 56.291 2.019 RESID 273 (L): CB 42.370 42.370 41.489 0.881 RESID 274 (S): N 115.306 115.306 116.740 -1.434 RESID 274 (S): HA 3.759 3.759 4.131 -0.372 RESID 274 (S): CA 62.066 62.066 59.122 2.944 RESID 275 (A): N 127.532 127.532 125.609 1.923 RESID 275 (A): HA 3.858 3.858 4.132 -0.274 RESID 275 (A): CA 54.780 54.780 52.913 1.867 RESID 275 (A): CB 17.477 17.477 18.401 -0.924 RESID 276 (Q): N 120.144 120.144 119.063 1.081 RESID 276 (Q): HA 4.072 4.072 4.201 -0.129 RESID 276 (Q): CA 58.534 58.534 57.215 1.319 RESID 276 (Q): CB 27.601 27.601 28.537 -0.936 RESID 277 (R): N 118.459 118.459 120.300 -1.841 RESID 277 (R): HA 3.854 3.854 4.106 -0.252 RESID 277 (R): CA 60.070 60.070 56.794 3.276 RESID 277 (R): CB 28.708 28.708 29.588 -0.880 RESID 278 (A): N 119.120 119.120 124.237 -5.117 RESID 278 (A): HA 3.986 3.986 4.128 -0.142 RESID 278 (A): CA 55.013 55.013 52.669 2.345 RESID 278 (A): CB 18.092 18.092 18.662 -0.570 RESID 279 (K): N 119.187 119.187 120.231 -1.044 RESID 279 (K): HA 3.962 3.962 4.240 -0.278 RESID 279 (K): CA 59.201 59.201 57.821 1.380 RESID 279 (K): CB 32.410 32.410 32.172 0.238 RESID 280 (I): N 118.993 118.993 121.654 -2.661 RESID 280 (I): HA 3.961 3.961 3.949 0.012 RESID 280 (I): CA 65.018 65.018 62.705 2.313 RESID 280 (I): CB 38.270 38.270 37.924 0.346 RESID 281 (V): N 119.358 119.358 121.151 -1.793 RESID 281 (V): HA 3.618 3.618 3.897 -0.279 RESID 281 (V): CA 66.677 66.677 64.061 2.616 RESID 281 (V): CB 31.316 31.316 31.586 -0.270 RESID 282 (A): N 123.408 123.408 123.931 -0.523 RESID 282 (A): HA 3.852 3.852 4.086 -0.234 RESID 282 (A): CA 56.070 56.070 53.695 2.375 RESID 282 (A): CB 19.535 19.535 18.664 0.871 RESID 283 (D): N 116.302 116.302 118.311 -2.009 RESID 283 (D): HA 4.278 4.278 4.488 -0.210 RESID 283 (D): CA 57.020 57.020 54.794 2.226 RESID 283 (D): CB 39.683 39.683 40.855 -1.171 RESID 284 (Y): N 122.837 122.837 121.063 1.774 RESID 284 (Y): HA 4.175 4.175 4.382 -0.207 RESID 284 (Y): CA 62.410 62.410 58.940 3.470 RESID 284 (Y): CB 38.390 38.390 38.688 -0.298 RESID 285 (L): N 117.871 117.871 119.776 -1.905 RESID 285 (L): HA 3.825 3.825 4.204 -0.379 RESID 285 (L): CA 58.334 58.334 55.194 3.140 RESID 285 (L): CB 41.080 41.080 41.631 -0.551 RESID 286 (V): N 121.020 121.020 120.521 0.499 RESID 286 (V): HA 4.365 4.365 3.944 0.421 RESID 286 (V): CA 65.290 65.290 62.886 2.404 RESID 286 (V): CB 31.830 31.830 31.507 0.323 RESID 287 (A): N 125.605 125.605 122.842 2.763 RESID 287 (A): HA 4.097 4.097 4.254 -0.157 RESID 287 (A): CA 54.656 54.656 53.098 1.558 RESID 287 (A): CB 16.985 16.985 18.449 -1.464 RESID 288 (R): N 114.868 114.868 119.615 -4.747 RESID 288 (R): HA 4.187 4.187 4.293 -0.106 RESID 288 (R): CA 53.510 53.510 55.503 -1.993 RESID 288 (R): CB 28.900 28.900 30.382 -1.482 RESID 289 (G): N 105.902 105.902 108.841 -2.939 RESID 289 (G): CA 45.170 45.170 44.361 0.809 RESID 290 (V): N 123.863 123.863 121.792 2.071 RESID 290 (V): HA 3.670 3.670 4.204 -0.534 RESID 290 (V): CA 62.978 62.978 60.854 2.124 RESID 290 (V): CB 31.240 31.240 31.468 -0.228 RESID 291 (A): N 130.779 130.779 131.027 -0.248 RESID 291 (A): HA 4.113 4.113 4.518 -0.405 RESID 291 (A): CA 52.807 52.807 51.710 1.097 RESID 291 (A): CB 18.490 18.490 19.172 -0.681 RESID 292 (G): N 112.046 112.046 110.615 1.431 RESID 292 (G): CA 47.561 47.561 45.159 2.402 RESID 293 (D): N 115.754 115.754 119.577 -3.823 RESID 293 (D): HA 4.658 4.658 4.544 0.114 RESID 293 (D): CA 54.210 54.210 54.060 0.150 RESID 293 (D): CB 38.751 38.751 40.936 -2.185 RESID 294 (H): N 117.998 117.998 119.405 -1.407 RESID 294 (H): HA 4.639 4.639 4.771 -0.132 RESID 294 (H): CA 55.295 55.295 55.678 -0.383 RESID 294 (H): CB 28.190 28.190 29.956 -1.766 RESID 295 (I): N 118.649 118.649 122.068 -3.419 RESID 295 (I): HA 4.813 4.813 4.561 0.252 RESID 295 (I): CA 60.300 60.300 60.523 -0.223 RESID 295 (I): CB 41.260 41.260 38.522 2.738 RESID 296 (A): N 130.487 130.487 129.753 0.734 RESID 296 (A): HA 4.886 4.886 4.769 0.117 RESID 296 (A): CA 50.340 50.340 51.342 -1.002 RESID 296 (A): CB 21.650 21.650 19.699 1.951 RESID 297 (T): N 113.543 113.543 116.202 -2.659 RESID 297 (T): HA 5.045 5.045 4.925 0.120 RESID 297 (T): CA 60.060 60.060 61.742 -1.682 RESID 297 (T): CB 70.543 70.543 69.498 1.045 RESID 298 (V): N 124.654 124.654 124.238 0.416 RESID 298 (V): HA 4.196 4.196 4.365 -0.169 RESID 298 (V): CA 61.710 61.710 61.415 0.295 RESID 298 (V): CB 35.340 35.340 34.014 1.326 RESID 299 (G): N 113.806 113.806 113.911 -0.105 RESID 299 (G): CA 45.590 45.590 44.607 0.983 RESID 300 (L): N 125.413 125.413 123.224 2.189 RESID 300 (L): HA 4.329 4.329 4.427 -0.098 RESID 300 (L): CA 54.210 54.210 54.486 -0.276 RESID 300 (L): CB 41.790 41.790 42.149 -0.359 RESID 301 (G): N 108.917 108.917 109.453 -0.536 RESID 301 (G): CA 46.197 46.197 44.876 1.321 RESID 302 (S): N 120.406 120.406 116.800 3.606 RESID 302 (S): HA 4.658 4.658 4.990 -0.332 RESID 302 (S): CA 58.025 58.025 57.404 0.621 RESID 302 (S): CB 64.348 64.348 63.794 0.554 RESID 303 (V): N 118.119 118.119 120.949 -2.830 RESID 303 (V): HA 4.132 4.132 4.453 -0.321 RESID 303 (V): CA 61.480 61.480 62.183 -0.703 RESID 303 (V): CB 32.500 32.500 31.773 0.727 RESID 304 (N): N 114.780 114.780 121.341 -6.561 RESID 304 (N): HA 4.350 4.350 5.052 -0.702 RESID 304 (N): CA 53.230 53.230 52.045 1.185 RESID 304 (N): CB 38.390 38.390 39.323 -0.933 RESID 305 (P): HA 4.336 4.336 4.872 -0.536 RESID 305 (P): CA 63.910 63.910 62.865 1.045 RESID 305 (P): CB 30.701 30.701 32.880 -2.179 RESID 306 (I): N 116.453 116.453 117.703 -1.250 RESID 306 (I): HA 4.256 4.256 4.683 -0.427 RESID 306 (I): CA 60.890 60.890 60.943 -0.053 RESID 306 (I): CB 39.000 39.000 38.483 0.517 RESID 307 (A): N 127.341 127.341 123.993 3.348 RESID 307 (A): HA 4.542 4.542 4.642 -0.100 RESID 307 (A): CA 49.907 49.907 51.463 -1.556 RESID 307 (A): CB 23.023 23.023 19.990 3.033 RESID 308 (S): HA 4.251 4.251 4.512 -0.261 RESID 308 (S): CA 57.980 57.980 57.734 0.245 RESID 308 (S): CB 63.478 63.478 63.695 -0.217 RESID 309 (N): N 123.646 123.646 124.406 -0.760 RESID 309 (N): HA 4.784 4.784 4.675 0.109 RESID 309 (N): CA 54.492 54.492 53.421 1.071 RESID 309 (N): CB 39.560 39.560 38.531 1.029 RESID 310 (A): N 122.194 122.194 123.229 -1.035 RESID 310 (A): HA 4.245 4.245 4.415 -0.170 RESID 310 (A): CA 53.563 53.563 52.894 0.669 RESID 310 (A): CB 19.267 19.267 18.629 0.638 RESID 311 (T): N 105.411 105.411 112.474 -7.063 RESID 311 (T): HA 5.040 5.040 4.597 0.443 RESID 311 (T): CA 57.064 57.064 59.134 -2.070 RESID 311 (T): CB 69.800 69.800 71.276 -1.476 RESID 312 (P): HA 4.142 4.142 4.410 -0.268 RESID 312 (P): CA 65.230 65.230 63.834 1.396 RESID 312 (P): CB 31.320 31.320 32.137 -0.817 RESID 313 (E): N 118.377 118.377 120.618 -2.241 RESID 313 (E): HA 4.066 4.066 4.297 -0.231 RESID 313 (E): CA 59.720 59.720 56.741 2.979 RESID 313 (E): CB 28.430 28.430 29.473 -1.043 RESID 314 (G): N 111.905 111.905 109.563 2.342 RESID 314 (G): CA 46.818 46.818 45.095 1.723 RESID 315 (R): N 119.012 119.012 121.597 -2.585 RESID 315 (R): HA 4.048 4.048 4.153 -0.105 RESID 315 (R): CA 60.601 60.601 56.125 4.476 RESID 315 (R): CB 30.600 30.600 30.363 0.236 RESID 316 (A): N 116.527 116.527 123.877 -7.350 RESID 316 (A): HA 3.950 3.950 4.266 -0.316 RESID 316 (A): CA 54.564 54.564 53.000 1.564 RESID 316 (A): CB 17.895 17.895 18.731 -0.836 RESID 317 (K): N 117.255 117.255 120.090 -2.835 RESID 317 (K): HA 4.038 4.038 4.328 -0.290 RESID 317 (K): CA 57.621 57.621 56.087 1.534 RESID 317 (K): CB 32.510 32.510 32.275 0.235 RESID 318 (N): N 114.158 114.158 119.148 -4.990 RESID 318 (N): HA 4.566 4.566 4.573 -0.007 RESID 318 (N): CA 54.640 54.640 53.689 0.951 RESID 318 (N): CB 37.809 37.809 38.475 -0.666 RESID 319 (R): N 118.146 118.146 122.664 -4.518 RESID 319 (R): HA 4.210 4.210 4.728 -0.518 RESID 319 (R): CA 56.000 56.000 55.723 0.277 RESID 319 (R): CB 29.168 29.168 29.997 -0.829 RESID 320 (R): N 121.512 121.512 124.807 -3.295 RESID 320 (R): HA 5.519 5.519 5.034 0.485 RESID 320 (R): CA 54.560 54.560 55.384 -0.824 RESID 320 (R): CB 32.000 32.000 32.107 -0.107 RESID 321 (V): N 116.321 116.321 122.107 -5.786 RESID 321 (V): HA 5.637 5.637 4.721 0.916 RESID 321 (V): CA 59.400 59.400 61.634 -2.234 RESID 321 (V): CB 36.540 36.540 33.759 2.781 RESID 322 (E): N 123.621 123.621 124.643 -1.022 RESID 322 (E): HA 5.040 5.040 4.869 0.171 RESID 322 (E): CA 54.600 54.600 56.482 -1.882 RESID 322 (E): CB 33.174 33.174 31.584 1.589 RESID 323 (I): N 121.679 121.679 124.506 -2.827 RESID 323 (I): HA 4.466 4.466 4.562 -0.096 RESID 323 (I): CA 61.390 61.390 60.578 0.812 RESID 323 (I): CB 38.970 38.970 38.072 0.898 RESID 324 (V): N 130.199 130.199 125.217 4.982 RESID 324 (V): HA 4.719 4.719 4.744 -0.025 RESID 324 (V): CA 61.240 61.240 60.986 0.254 RESID 324 (V): CB 34.700 34.700 32.814 1.886 RESID 325 (V): N 126.689 126.689 125.221 1.468 RESID 325 (V): HA 4.303 4.303 4.254 0.049 RESID 325 (V): CA 61.926 61.926 62.092 -0.166 RESID 325 (V): CB 32.650 32.650 31.951 0.700 N HA C CA CB H RESID 198 (A): 2.627 ----- ----- -0.475 -0.845 ----- RESID 200 (P): ----- 0.107 ----- -0.089 -0.346 ----- RESID 201 (G): -3.548 ----- ----- -0.026 ----- ----- RESID 203 (P): ----- -0.168 ----- -0.107 -0.961 ----- RESID 204 (A): 1.390 -0.129 ----- 0.085 -0.455 ----- RESID 205 (S): -1.674 -0.059 ----- -0.081 0.726 ----- RESID 206 (G): -0.454 ----- ----- 1.146 ----- ----- RESID 208 (C): -1.795 -0.052 ----- -3.193 13.295 ----- RESID 209 (A): -1.561 -0.307 ----- 0.186 -0.203 ----- RESID 210 (D): -0.526 0.131 ----- -0.276 -0.852 ----- RESID 211 (L): -2.665 -0.016 ----- 1.471 0.473 ----- RESID 212 (Q): -1.945 -0.254 ----- 2.012 -0.315 ----- RESID 213 (S): 0.280 -0.127 ----- -2.252 0.428 ----- RESID 214 (A): 1.632 -0.042 ----- 2.201 -0.217 ----- RESID 215 (I): -3.197 -0.190 ----- 4.300 0.580 ----- RESID 216 (N): -1.335 -0.202 ----- 1.139 -0.444 ----- RESID 217 (A): -0.549 -0.003 ----- 1.387 -0.559 ----- RESID 218 (V): -4.505 0.077 ----- 1.135 0.473 ----- RESID 219 (T): -3.378 -0.062 ----- 1.006 -0.596 ----- RESID 220 (G): -0.364 ----- ----- 1.585 ----- ----- RESID 221 (G): 0.154 ----- ----- -1.308 ----- ----- RESID 222 (P): ----- -0.126 ----- 0.308 0.413 ----- RESID 223 (I): 1.879 -0.338 ----- -0.756 -0.302 ----- RESID 224 (A): 1.017 0.059 ----- 0.543 1.555 ----- RESID 225 (F): -1.561 -0.023 ----- -0.341 1.201 ----- RESID 226 (G): -3.356 ----- ----- -0.426 ----- ----- RESID 228 (D): -4.684 -0.292 ----- -1.388 -0.000 ----- RESID 229 (G): -1.905 ----- ----- 1.061 ----- ----- RESID 230 (A): -0.965 -0.332 ----- 1.163 0.967 ----- RESID 231 (S): -2.990 -0.051 ----- -0.282 0.359 ----- RESID 232 (L): 2.714 -0.243 ----- 0.762 0.557 ----- RESID 233 (I): 0.185 0.005 ----- 0.113 -1.038 ----- RESID 234 (P): ----- -0.201 ----- 1.917 -0.247 ----- RESID 235 (A): -4.677 -0.079 ----- 2.117 0.241 ----- RESID 236 (A): -4.278 -0.049 ----- 1.978 0.513 ----- RESID 237 (Y): -3.441 -0.459 ----- 4.882 -1.383 ----- RESID 238 (E): -3.185 0.010 ----- 2.156 -0.778 ----- RESID 239 (I): -1.617 -0.377 ----- 3.933 0.755 ----- RESID 240 (L): -3.054 -0.278 ----- 1.839 0.423 ----- RESID 241 (N): 2.572 -0.303 ----- 2.104 -1.845 ----- RESID 242 (R): -0.278 -0.109 ----- 3.100 0.852 ----- RESID 243 (V): 0.896 -0.608 ----- 4.624 -0.144 ----- RESID 244 (A): -2.698 -0.447 ----- 2.167 -0.907 ----- RESID 245 (D): -3.863 -0.025 ----- 3.125 -1.036 ----- RESID 246 (K): -1.877 -0.210 ----- 1.150 -0.288 ----- RESID 247 (L): -4.467 -0.323 ----- 1.969 -0.390 ----- RESID 248 (K): -2.666 -0.205 ----- 2.165 0.003 ----- RESID 249 (A): -5.275 0.026 ----- 0.549 -0.424 ----- RESID 250 (C): -3.987 0.332 ----- -4.072 13.833 ----- RESID 251 (P): ----- -0.130 ----- 0.774 -0.158 ----- RESID 252 (D): -5.266 0.153 ----- 0.449 -0.172 ----- RESID 253 (A): -0.227 -0.391 ----- 1.322 -0.430 ----- RESID 254 (R): -0.305 0.247 ----- -1.032 1.143 ----- RESID 255 (V): -7.404 0.419 ----- -2.600 2.483 ----- RESID 256 (T): 1.024 0.102 ----- -0.361 1.097 ----- RESID 257 (I): -1.220 -0.007 ----- -1.708 -2.241 ----- RESID 258 (N): -0.256 0.396 ----- -0.418 2.095 ----- RESID 259 (G): -0.611 ----- ----- -0.227 ----- ----- RESID 260 (Y): -1.700 0.558 ----- 0.137 3.813 ----- RESID 261 (T): -5.577 -0.258 ----- -1.748 1.280 ----- RESID 262 (D): -5.084 -0.093 ----- 0.528 -0.224 ----- RESID 263 (N): -5.766 0.056 ----- -0.801 -0.255 ----- RESID 264 (T): -2.573 -0.233 ----- 0.725 0.662 ----- RESID 265 (G): -0.799 ----- ----- 0.172 ----- ----- RESID 266 (S): -1.444 0.075 ----- -1.139 0.054 ----- RESID 268 (G): -4.832 ----- ----- 1.085 ----- ----- RESID 269 (I): -2.089 0.022 ----- 0.698 0.330 ----- RESID 270 (N): 0.609 -0.040 ----- 1.681 -0.034 ----- RESID 271 (I): -1.875 -0.447 ----- 4.670 -0.834 ----- RESID 272 (P): ----- 0.251 ----- 0.925 -1.097 ----- RESID 273 (L): -1.922 -0.028 ----- 2.019 0.881 ----- RESID 274 (S): -1.434 -0.372 ----- 2.944 ----- ----- RESID 275 (A): 1.923 -0.274 ----- 1.867 -0.924 ----- RESID 276 (Q): 1.081 -0.129 ----- 1.319 -0.936 ----- RESID 277 (R): -1.841 -0.252 ----- 3.276 -0.880 ----- RESID 278 (A): -5.117 -0.142 ----- 2.345 -0.570 ----- RESID 279 (K): -1.044 -0.278 ----- 1.380 0.238 ----- RESID 280 (I): -2.661 0.012 ----- 2.313 0.346 ----- RESID 281 (V): -1.793 -0.279 ----- 2.616 -0.270 ----- RESID 282 (A): -0.523 -0.234 ----- 2.375 0.871 ----- RESID 283 (D): -2.009 -0.210 ----- 2.226 -1.171 ----- RESID 284 (Y): 1.774 -0.207 ----- 3.470 -0.298 ----- RESID 285 (L): -1.905 -0.379 ----- 3.140 -0.551 ----- RESID 286 (V): 0.499 0.421 ----- 2.404 0.323 ----- RESID 287 (A): 2.763 -0.157 ----- 1.558 -1.464 ----- RESID 288 (R): -4.747 -0.106 ----- -1.993 -1.482 ----- RESID 289 (G): -2.939 ----- ----- 0.809 ----- ----- RESID 290 (V): 2.071 -0.534 ----- 2.124 -0.228 ----- RESID 291 (A): -0.248 -0.405 ----- 1.097 -0.681 ----- RESID 292 (G): 1.431 ----- ----- 2.402 ----- ----- RESID 293 (D): -3.823 0.114 ----- 0.150 -2.185 ----- RESID 294 (H): -1.407 -0.132 ----- -0.383 -1.766 ----- RESID 295 (I): -3.419 0.252 ----- -0.223 2.738 ----- RESID 296 (A): 0.734 0.117 ----- -1.002 1.951 ----- RESID 297 (T): -2.659 0.120 ----- -1.682 1.045 ----- RESID 298 (V): 0.416 -0.169 ----- 0.295 1.326 ----- RESID 299 (G): -0.105 ----- ----- 0.983 ----- ----- RESID 300 (L): 2.189 -0.098 ----- -0.276 -0.359 ----- RESID 301 (G): -0.536 ----- ----- 1.321 ----- ----- RESID 302 (S): 3.606 -0.332 ----- 0.621 0.554 ----- RESID 303 (V): -2.830 -0.321 ----- -0.703 0.727 ----- RESID 304 (N): -6.561 -0.702 ----- 1.185 -0.933 ----- RESID 305 (P): ----- -0.536 ----- 1.045 -2.179 ----- RESID 306 (I): -1.250 -0.427 ----- -0.053 0.517 ----- RESID 307 (A): 3.348 -0.100 ----- -1.556 3.033 ----- RESID 308 (S): ----- -0.261 ----- 0.245 -0.217 ----- RESID 309 (N): -0.760 0.109 ----- 1.071 1.029 ----- RESID 310 (A): -1.035 -0.170 ----- 0.669 0.638 ----- RESID 311 (T): -7.063 0.443 ----- -2.070 -1.476 ----- RESID 312 (P): ----- -0.268 ----- 1.396 -0.817 ----- RESID 313 (E): -2.241 -0.231 ----- 2.979 -1.043 ----- RESID 314 (G): 2.342 ----- ----- 1.723 ----- ----- RESID 315 (R): -2.585 -0.105 ----- 4.476 0.236 ----- RESID 316 (A): -7.350 -0.316 ----- 1.564 -0.836 ----- RESID 317 (K): -2.835 -0.290 ----- 1.534 0.235 ----- RESID 318 (N): -4.990 -0.007 ----- 0.951 -0.666 ----- RESID 319 (R): -4.518 -0.518 ----- 0.277 -0.829 ----- RESID 320 (R): -3.295 0.485 ----- -0.824 -0.107 ----- RESID 321 (V): -5.786 0.916 ----- -2.234 2.781 ----- RESID 322 (E): -1.022 0.171 ----- -1.882 1.589 ----- RESID 323 (I): -2.827 -0.096 ----- 0.812 0.898 ----- RESID 324 (V): 4.982 -0.025 ----- 0.254 1.886 ----- RESID 325 (V): 1.468 0.049 ----- -0.166 0.700 ----- DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 114 Average Difference: 1.621 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 135 Average Difference: 0.080 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.838 ppm Count: 124 Average Difference: -0.806 +/- 1.658 ppm DATA CS_STAT_INFO CB RMS: 2.143 ppm Count: 109 Average Difference: -0.284 +/- 2.134 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.983 -0.606 RESID 197 (Q): CA 55.439 55.439 55.293 0.146 RESID 197 (Q): CB 29.761 29.761 30.361 -0.601 RESID 198 (A): N 127.887 127.887 128.129 -0.242 RESID 198 (A): CA 50.344 50.344 51.152 -0.808 RESID 198 (A): CB 17.659 17.659 18.698 -1.039 RESID 200 (P): HA 4.432 4.432 4.389 0.043 RESID 200 (P): CA 63.102 63.102 62.887 0.215 RESID 200 (P): CB 32.036 32.036 32.205 -0.168 RESID 201 (G): N 108.979 108.979 110.684 -1.705 RESID 201 (G): CA 44.250 44.250 44.311 -0.061 RESID 203 (P): HA 4.416 4.416 4.395 0.021 RESID 203 (P): CA 62.677 62.677 62.982 -0.305 RESID 203 (P): CB 31.706 31.706 32.368 -0.662 RESID 204 (A): N 124.349 124.349 122.751 1.598 RESID 204 (A): HA 4.306 4.306 4.619 -0.313 RESID 204 (A): CA 52.248 52.248 52.590 -0.342 RESID 204 (A): CB 19.019 19.019 18.871 0.148 RESID 205 (S): N 114.233 114.233 114.192 0.041 RESID 205 (S): HA 4.499 4.499 4.713 -0.214 RESID 205 (S): CA 57.731 57.731 57.816 -0.085 RESID 205 (S): CB 64.400 64.400 64.136 0.264 RESID 206 (G): N 110.371 110.371 109.905 0.466 RESID 206 (G): CA 44.915 44.915 44.430 0.485 RESID 208 (C): N 116.166 116.166 118.526 -2.360 RESID 208 (C): HA 4.685 4.685 4.821 -0.136 RESID 208 (C): CA 54.486 54.486 58.050 -3.564 RESID 208 (C): CB 40.730 40.730 28.795 11.935 RESID 209 (A): N 123.897 123.897 124.609 -0.712 RESID 209 (A): HA 4.120 4.120 4.570 -0.450 RESID 209 (A): CA 53.510 53.510 52.360 1.150 RESID 209 (A): CB 18.828 18.828 19.232 -0.404 RESID 210 (D): N 119.630 119.630 120.060 -0.430 RESID 210 (D): HA 4.710 4.710 4.695 0.015 RESID 210 (D): CA 53.293 53.293 53.760 -0.467 RESID 210 (D): CB 39.730 39.730 40.697 -0.967 RESID 211 (L): N 121.167 121.167 122.297 -1.130 RESID 211 (L): HA 4.102 4.102 4.142 -0.040 RESID 211 (L): CA 57.840 57.840 56.558 1.282 RESID 211 (L): CB 42.578 42.578 41.484 1.094 RESID 212 (Q): N 118.389 118.389 119.438 -1.049 RESID 212 (Q): HA 3.827 3.827 4.068 -0.241 RESID 212 (Q): CA 59.127 59.127 57.357 1.770 RESID 212 (Q): CB 28.569 28.569 28.646 -0.077 RESID 213 (S): N 114.847 114.847 114.105 0.742 RESID 213 (S): HA 4.185 4.185 4.308 -0.123 RESID 213 (S): CA 56.081 56.081 57.980 -1.899 RESID 213 (S): CB 63.521 63.521 63.314 0.207 RESID 214 (A): N 125.343 125.343 124.171 1.172 RESID 214 (A): HA 4.254 4.254 4.277 -0.023 RESID 214 (A): CA 54.780 54.780 52.437 2.343 RESID 214 (A): CB 18.584 18.584 18.905 -0.321 RESID 215 (I): N 118.410 118.410 120.720 -2.310 RESID 215 (I): HA 3.705 3.705 3.888 -0.183 RESID 215 (I): CA 64.890 64.890 60.743 4.147 RESID 215 (I): CB 37.135 37.135 37.158 -0.023 RESID 216 (N): N 121.431 121.431 120.685 0.746 RESID 216 (N): HA 4.585 4.585 4.648 -0.063 RESID 216 (N): CA 55.280 55.280 53.375 1.905 RESID 216 (N): CB 36.702 36.702 37.946 -1.244 RESID 217 (A): N 122.377 122.377 122.302 0.075 RESID 217 (A): HA 4.246 4.246 4.274 -0.028 RESID 217 (A): CA 54.374 54.374 52.478 1.896 RESID 217 (A): CB 18.000 18.000 18.802 -0.802 RESID 218 (V): N 116.094 116.094 120.418 -4.324 RESID 218 (V): HA 3.981 3.981 3.905 0.076 RESID 218 (V): CA 64.440 64.440 63.393 1.047 RESID 218 (V): CB 32.200 32.200 31.662 0.538 RESID 219 (T): N 109.092 109.092 113.458 -4.366 RESID 219 (T): HA 4.146 4.146 4.259 -0.113 RESID 219 (T): CA 63.510 63.510 62.744 0.766 RESID 219 (T): CB 68.350 68.350 69.002 -0.652 RESID 220 (G): N 110.455 110.455 110.856 -0.401 RESID 220 (G): CA 46.240 46.240 44.670 1.569 RESID 221 (G): N 108.204 108.204 108.071 0.133 RESID 221 (G): CA 43.540 43.540 44.730 -1.190 RESID 222 (P): HA 4.638 4.638 4.766 -0.128 RESID 222 (P): CA 62.390 62.390 62.058 0.332 RESID 222 (P): CB 33.000 33.000 32.567 0.433 RESID 223 (I): N 123.089 123.089 121.346 1.743 RESID 223 (I): HA 4.039 4.039 4.185 -0.146 RESID 223 (I): CA 59.690 59.690 60.472 -0.782 RESID 223 (I): CB 36.510 36.510 36.462 0.048 RESID 224 (A): N 130.426 130.426 129.998 0.428 RESID 224 (A): HA 4.781 4.781 4.610 0.171 RESID 224 (A): CA 51.779 51.779 51.361 0.418 RESID 224 (A): CB 21.240 21.240 19.531 1.709 RESID 225 (F): N 117.863 117.863 119.872 -2.009 RESID 225 (F): HA 4.700 4.700 4.708 -0.008 RESID 225 (F): CA 56.761 56.761 57.273 -0.512 RESID 225 (F): CB 41.967 41.967 40.681 1.286 RESID 226 (G): N 107.033 107.033 109.664 -2.631 RESID 226 (G): CA 44.486 44.486 45.203 -0.716 RESID 228 (D): N 117.058 117.058 119.603 -2.545 RESID 228 (D): HA 4.480 4.480 4.775 -0.295 RESID 228 (D): CA 54.210 54.210 57.532 -3.322 RESID 228 (D): CB 40.380 40.380 40.203 0.177 RESID 229 (G): N 108.171 108.171 108.216 -0.045 RESID 229 (G): CA 45.747 45.747 45.476 0.271 RESID 230 (A): N 123.375 123.375 123.971 -0.596 RESID 230 (A): HA 4.477 4.477 4.743 -0.266 RESID 230 (A): CA 52.924 52.924 52.117 0.807 RESID 230 (A): CB 20.128 20.128 19.220 0.909 RESID 231 (S): N 112.879 112.879 115.237 -2.358 RESID 231 (S): HA 4.697 4.697 4.869 -0.172 RESID 231 (S): CA 57.150 57.150 57.703 -0.553 RESID 231 (S): CB 64.767 64.767 64.618 0.149 RESID 232 (L): N 123.466 123.466 121.276 2.190 RESID 232 (L): HA 3.774 3.774 4.364 -0.590 RESID 232 (L): CA 54.247 54.247 53.753 0.494 RESID 232 (L): CB 42.020 42.020 41.681 0.339 RESID 233 (I): N 118.405 118.405 117.774 0.631 RESID 233 (I): HA 4.445 4.445 4.505 -0.060 RESID 233 (I): CA 59.967 59.967 59.919 0.048 RESID 233 (I): CB 36.666 36.666 37.979 -1.313 RESID 234 (P): HA 4.175 4.175 4.361 -0.186 RESID 234 (P): CA 66.400 66.400 64.244 2.156 RESID 234 (P): CB 31.590 31.590 31.743 -0.153 RESID 235 (A): N 117.839 117.839 122.311 -4.472 RESID 235 (A): HA 4.161 4.161 4.294 -0.133 RESID 235 (A): CA 54.320 54.320 52.286 2.034 RESID 235 (A): CB 18.644 18.644 18.490 0.154 RESID 236 (A): N 118.179 118.179 123.155 -4.976 RESID 236 (A): HA 4.047 4.047 4.143 -0.096 RESID 236 (A): CA 54.030 54.030 52.074 1.956 RESID 236 (A): CB 19.070 19.070 18.561 0.509 RESID 237 (Y): N 116.370 116.370 119.875 -3.505 RESID 237 (Y): HA 3.655 3.655 4.114 -0.459 RESID 237 (Y): CA 62.669 62.669 58.204 4.465 RESID 237 (Y): CB 36.626 36.626 38.025 -1.399 RESID 238 (E): N 117.717 117.717 120.159 -2.442 RESID 238 (E): HA 4.180 4.180 4.169 0.011 RESID 238 (E): CA 59.180 59.180 57.395 1.784 RESID 238 (E): CB 29.000 29.000 29.766 -0.766 RESID 239 (I): N 118.657 118.657 120.105 -1.448 RESID 239 (I): HA 3.542 3.542 3.832 -0.290 RESID 239 (I): CA 65.460 65.460 61.598 3.862 RESID 239 (I): CB 38.600 38.600 37.766 0.834 RESID 240 (L): N 119.111 119.111 121.642 -2.531 RESID 240 (L): HA 3.953 3.953 4.199 -0.246 RESID 240 (L): CA 57.730 57.730 55.752 1.978 RESID 240 (L): CB 41.790 41.790 41.304 0.486 RESID 241 (N): N 121.146 121.146 118.794 2.352 RESID 241 (N): HA 4.400 4.400 4.674 -0.274 RESID 241 (N): CA 56.200 56.200 54.147 2.053 RESID 241 (N): CB 36.750 36.750 38.519 -1.768 RESID 242 (R): N 120.168 120.168 120.786 -0.618 RESID 242 (R): HA 4.274 4.274 4.367 -0.093 RESID 242 (R): CA 59.280 59.280 56.664 2.616 RESID 242 (R): CB 31.240 31.240 30.207 1.033 RESID 243 (V): N 121.717 121.717 121.603 0.114 RESID 243 (V): HA 3.365 3.365 3.883 -0.518 RESID 243 (V): CA 67.490 67.490 64.402 3.088 RESID 243 (V): CB 31.104 31.104 31.505 -0.401 RESID 244 (A): N 120.953 120.953 122.777 -1.824 RESID 244 (A): HA 3.797 3.797 4.087 -0.290 RESID 244 (A): CA 55.500 55.500 53.172 2.328 RESID 244 (A): CB 17.992 17.992 18.814 -0.822 RESID 245 (D): N 116.527 116.527 119.729 -3.202 RESID 245 (D): HA 4.364 4.364 4.407 -0.043 RESID 245 (D): CA 57.840 57.840 54.381 3.459 RESID 245 (D): CB 40.200 40.200 41.068 -0.868 RESID 246 (K): N 119.099 119.099 120.424 -1.325 RESID 246 (K): HA 4.098 4.098 4.294 -0.196 RESID 246 (K): CA 58.100 58.100 56.761 1.339 RESID 246 (K): CB 31.389 31.389 32.004 -0.615 RESID 247 (L): N 117.724 117.724 122.265 -4.541 RESID 247 (L): HA 3.932 3.932 4.262 -0.330 RESID 247 (L): CA 57.450 57.450 55.429 2.021 RESID 247 (L): CB 41.200 41.200 41.574 -0.374 RESID 248 (K): N 118.214 118.214 120.958 -2.744 RESID 248 (K): HA 3.912 3.912 4.078 -0.166 RESID 248 (K): CA 59.130 59.130 57.114 2.016 RESID 248 (K): CB 32.180 32.180 32.113 0.067 RESID 249 (A): N 118.186 118.186 123.086 -4.900 RESID 249 (A): HA 4.288 4.288 4.195 0.093 RESID 249 (A): CA 52.800 52.800 52.932 -0.132 RESID 249 (A): CB 18.728 18.728 18.850 -0.122 RESID 250 (C): N 116.796 116.796 121.597 -4.801 RESID 250 (C): HA 5.141 5.141 4.793 0.348 RESID 250 (C): CA 52.688 52.688 57.030 -4.342 RESID 250 (C): CB 41.797 41.797 27.426 14.371 RESID 251 (P): HA 4.375 4.375 4.327 0.048 RESID 251 (P): CA 64.520 64.520 63.718 0.802 RESID 251 (P): CB 31.680 31.680 31.791 -0.111 RESID 252 (D): N 115.318 115.318 119.573 -4.255 RESID 252 (D): HA 4.776 4.776 4.508 0.268 RESID 252 (D): CA 54.470 54.470 53.692 0.778 RESID 252 (D): CB 40.969 40.969 40.824 0.145 RESID 253 (A): N 123.618 123.618 123.141 0.477 RESID 253 (A): HA 4.262 4.262 4.464 -0.202 RESID 253 (A): CA 52.758 52.758 51.341 1.417 RESID 253 (A): CB 19.378 19.378 19.544 -0.167 RESID 254 (R): N 121.112 121.112 121.271 -0.159 RESID 254 (R): HA 5.067 5.067 4.858 0.209 RESID 254 (R): CA 54.238 54.238 55.205 -0.966 RESID 254 (R): CB 32.184 32.184 31.176 1.008 RESID 255 (V): N 114.641 114.641 123.123 -8.482 RESID 255 (V): HA 5.165 5.165 4.813 0.352 RESID 255 (V): CA 58.824 58.824 61.501 -2.676 RESID 255 (V): CB 35.870 35.870 32.676 3.194 RESID 256 (T): N 123.180 123.180 122.623 0.557 RESID 256 (T): HA 4.858 4.858 4.742 0.116 RESID 256 (T): CA 61.924 61.924 62.085 -0.161 RESID 256 (T): CB 70.417 70.417 69.274 1.143 RESID 257 (I): N 127.385 127.385 128.526 -1.141 RESID 257 (I): HA 4.530 4.530 4.488 0.042 RESID 257 (I): CA 58.711 58.711 60.300 -1.589 RESID 257 (I): CB 36.400 36.400 38.424 -2.024 RESID 258 (N): N 125.798 125.798 126.183 -0.385 RESID 258 (N): HA 5.490 5.490 5.291 0.199 RESID 258 (N): CA 51.600 51.600 52.158 -0.559 RESID 258 (N): CB 41.320 41.320 39.486 1.835 RESID 259 (G): N 109.882 109.882 110.719 -0.837 RESID 259 (G): CA 44.130 44.130 44.656 -0.526 RESID 260 (Y): N 118.593 118.593 119.830 -1.237 RESID 260 (Y): HA 5.542 5.542 4.818 0.724 RESID 260 (Y): CA 57.140 57.140 57.648 -0.508 RESID 260 (Y): CB 44.718 44.718 41.290 3.428 RESID 261 (T): N 112.242 112.242 115.607 -3.365 RESID 261 (T): HA 4.328 4.328 4.458 -0.130 RESID 261 (T): CA 59.720 59.720 61.795 -2.075 RESID 261 (T): CB 71.480 71.480 69.614 1.866 RESID 262 (D): N 117.333 117.333 122.821 -5.488 RESID 262 (D): HA 4.711 4.711 4.872 -0.161 RESID 262 (D): CA 54.083 54.083 53.608 0.475 RESID 262 (D): CB 41.565 41.565 42.011 -0.446 RESID 263 (N): N 113.654 113.654 119.732 -6.078 RESID 263 (N): HA 4.784 4.784 4.714 0.070 RESID 263 (N): CA 52.209 52.209 52.974 -0.765 RESID 263 (N): CB 38.150 38.150 38.550 -0.400 RESID 264 (T): N 114.460 114.460 115.282 -0.822 RESID 264 (T): HA 4.093 4.093 4.274 -0.181 RESID 264 (T): CA 63.363 63.363 62.257 1.106 RESID 264 (T): CB 69.800 69.800 69.142 0.658 RESID 265 (G): N 109.094 109.094 111.022 -1.928 RESID 265 (G): CA 44.469 44.469 45.013 -0.544 RESID 266 (S): N 114.686 114.686 115.340 -0.654 RESID 266 (S): HA 4.630 4.630 4.689 -0.059 RESID 266 (S): CA 57.020 57.020 57.679 -0.659 RESID 266 (S): CB 64.340 64.340 64.485 -0.145 RESID 268 (G): N 104.851 104.851 109.222 -4.371 RESID 268 (G): CA 46.240 46.240 45.054 1.186 RESID 269 (I): N 118.487 118.487 120.932 -2.445 RESID 269 (I): HA 4.216 4.216 4.190 0.026 RESID 269 (I): CA 61.600 61.600 60.271 1.329 RESID 269 (I): CB 38.620 38.620 37.697 0.923 RESID 270 (N): N 120.261 120.261 119.394 0.867 RESID 270 (N): HA 4.542 4.542 4.547 -0.005 RESID 270 (N): CA 55.530 55.530 53.686 1.844 RESID 270 (N): CB 38.270 38.270 38.366 -0.096 RESID 271 (I): N 120.387 120.387 121.729 -1.342 RESID 271 (I): HA 3.594 3.594 4.057 -0.463 RESID 271 (I): CA 67.425 67.425 62.579 4.846 RESID 271 (I): CB 35.160 35.160 36.102 -0.942 RESID 272 (P): HA 4.455 4.455 4.232 0.223 RESID 272 (P): CA 65.930 65.930 64.713 1.217 RESID 272 (P): CB 30.300 30.300 31.477 -1.177 RESID 273 (L): N 119.501 119.501 121.091 -1.590 RESID 273 (L): HA 4.178 4.178 4.216 -0.038 RESID 273 (L): CA 58.310 58.310 56.377 1.933 RESID 273 (L): CB 42.370 42.370 41.472 0.898 RESID 274 (S): N 115.306 115.306 116.916 -1.610 RESID 274 (S): HA 3.759 3.759 4.177 -0.418 RESID 274 (S): CA 62.066 62.066 59.191 2.875 RESID 275 (A): N 127.532 127.532 125.818 1.714 RESID 275 (A): HA 3.858 3.858 4.195 -0.337 RESID 275 (A): CA 54.780 54.780 52.926 1.854 RESID 275 (A): CB 17.477 17.477 18.326 -0.849 RESID 276 (Q): N 120.144 120.144 118.881 1.263 RESID 276 (Q): HA 4.072 4.072 4.219 -0.147 RESID 276 (Q): CA 58.534 58.534 56.249 2.285 RESID 276 (Q): CB 27.601 27.601 28.816 -1.215 RESID 277 (R): N 118.459 118.459 120.100 -1.641 RESID 277 (R): HA 3.854 3.854 4.206 -0.352 RESID 277 (R): CA 60.070 60.070 56.332 3.738 RESID 277 (R): CB 28.708 28.708 29.809 -1.101 RESID 278 (A): N 119.120 119.120 123.448 -4.328 RESID 278 (A): HA 3.986 3.986 4.187 -0.201 RESID 278 (A): CA 55.013 55.013 53.770 1.243 RESID 278 (A): CB 18.092 18.092 18.667 -0.575 RESID 279 (K): N 119.187 119.187 120.759 -1.572 RESID 279 (K): HA 3.962 3.962 4.312 -0.350 RESID 279 (K): CA 59.201 59.201 57.898 1.303 RESID 279 (K): CB 32.410 32.410 31.984 0.426 RESID 280 (I): N 118.993 118.993 120.278 -1.285 RESID 280 (I): HA 3.961 3.961 3.916 0.045 RESID 280 (I): CA 65.018 65.018 62.370 2.648 RESID 280 (I): CB 38.270 38.270 37.798 0.472 RESID 281 (V): N 119.358 119.358 121.504 -2.146 RESID 281 (V): HA 3.618 3.618 3.887 -0.269 RESID 281 (V): CA 66.677 66.677 64.718 1.959 RESID 281 (V): CB 31.316 31.316 31.241 0.075 RESID 282 (A): N 123.408 123.408 123.570 -0.162 RESID 282 (A): HA 3.852 3.852 4.150 -0.298 RESID 282 (A): CA 56.070 56.070 53.578 2.492 RESID 282 (A): CB 19.535 19.535 18.648 0.887 RESID 283 (D): N 116.302 116.302 118.694 -2.392 RESID 283 (D): HA 4.278 4.278 4.477 -0.199 RESID 283 (D): CA 57.020 57.020 54.382 2.639 RESID 283 (D): CB 39.683 39.683 40.760 -1.077 RESID 284 (Y): N 122.837 122.837 121.629 1.208 RESID 284 (Y): HA 4.175 4.175 4.434 -0.259 RESID 284 (Y): CA 62.410 62.410 58.778 3.632 RESID 284 (Y): CB 38.390 38.390 38.691 -0.301 RESID 285 (L): N 117.871 117.871 121.038 -3.167 RESID 285 (L): HA 3.825 3.825 4.224 -0.399 RESID 285 (L): CA 58.334 58.334 54.838 3.496 RESID 285 (L): CB 41.080 41.080 41.717 -0.637 RESID 286 (V): N 121.020 121.020 120.064 0.956 RESID 286 (V): HA 4.365 4.365 3.943 0.422 RESID 286 (V): CA 65.290 65.290 62.744 2.546 RESID 286 (V): CB 31.830 31.830 31.244 0.586 RESID 287 (A): N 125.605 125.605 123.219 2.386 RESID 287 (A): HA 4.097 4.097 4.186 -0.089 RESID 287 (A): CA 54.656 54.656 53.299 1.357 RESID 287 (A): CB 16.985 16.985 18.533 -1.548 RESID 288 (R): N 114.868 114.868 119.617 -4.749 RESID 288 (R): HA 4.187 4.187 4.213 -0.026 RESID 288 (R): CA 53.510 53.510 55.628 -2.118 RESID 288 (R): CB 28.900 28.900 30.305 -1.405 RESID 289 (G): N 105.902 105.902 108.547 -2.645 RESID 289 (G): CA 45.170 45.170 44.444 0.726 RESID 290 (V): N 123.863 123.863 121.686 2.177 RESID 290 (V): HA 3.670 3.670 4.220 -0.550 RESID 290 (V): CA 62.978 62.978 60.963 2.015 RESID 290 (V): CB 31.240 31.240 31.323 -0.083 RESID 291 (A): N 130.779 130.779 130.865 -0.086 RESID 291 (A): HA 4.113 4.113 4.490 -0.377 RESID 291 (A): CA 52.807 52.807 51.542 1.265 RESID 291 (A): CB 18.490 18.490 19.320 -0.830 RESID 292 (G): N 112.046 112.046 110.308 1.738 RESID 292 (G): CA 47.561 47.561 45.137 2.424 RESID 293 (D): N 115.754 115.754 118.992 -3.238 RESID 293 (D): HA 4.658 4.658 4.513 0.145 RESID 293 (D): CA 54.210 54.210 53.781 0.429 RESID 293 (D): CB 38.751 38.751 40.689 -1.938 RESID 294 (H): N 117.998 117.998 118.489 -0.491 RESID 294 (H): HA 4.639 4.639 4.878 -0.239 RESID 294 (H): CA 55.295 55.295 55.630 -0.335 RESID 294 (H): CB 28.190 28.190 30.463 -2.273 RESID 295 (I): N 118.649 118.649 121.899 -3.250 RESID 295 (I): HA 4.813 4.813 4.550 0.263 RESID 295 (I): CA 60.300 60.300 60.499 -0.199 RESID 295 (I): CB 41.260 41.260 38.907 2.353 RESID 296 (A): N 130.487 130.487 129.052 1.435 RESID 296 (A): HA 4.886 4.886 4.784 0.102 RESID 296 (A): CA 50.340 50.340 51.343 -1.003 RESID 296 (A): CB 21.650 21.650 19.788 1.862 RESID 297 (T): N 113.543 113.543 115.896 -2.353 RESID 297 (T): HA 5.045 5.045 5.045 0.000 RESID 297 (T): CA 60.060 60.060 61.730 -1.670 RESID 297 (T): CB 70.543 70.543 69.542 1.001 RESID 298 (V): N 124.654 124.654 123.853 0.801 RESID 298 (V): HA 4.196 4.196 4.400 -0.204 RESID 298 (V): CA 61.710 61.710 61.584 0.126 RESID 298 (V): CB 35.340 35.340 34.387 0.953 RESID 299 (G): N 113.806 113.806 113.872 -0.066 RESID 299 (G): CA 45.590 45.590 44.600 0.990 RESID 300 (L): N 125.413 125.413 123.678 1.735 RESID 300 (L): HA 4.329 4.329 4.538 -0.209 RESID 300 (L): CA 54.210 54.210 55.223 -1.013 RESID 300 (L): CB 41.790 41.790 41.876 -0.086 RESID 301 (G): N 108.917 108.917 109.638 -0.721 RESID 301 (G): CA 46.197 46.197 44.675 1.522 RESID 302 (S): N 120.406 120.406 116.444 3.962 RESID 302 (S): HA 4.658 4.658 4.523 0.135 RESID 302 (S): CA 58.025 58.025 58.038 -0.013 RESID 302 (S): CB 64.348 64.348 63.428 0.920 RESID 303 (V): N 118.119 118.119 121.241 -3.122 RESID 303 (V): HA 4.132 4.132 4.390 -0.258 RESID 303 (V): CA 61.480 61.480 62.217 -0.737 RESID 303 (V): CB 32.500 32.500 32.137 0.363 RESID 304 (N): N 114.780 114.780 121.190 -6.410 RESID 304 (N): HA 4.350 4.350 5.078 -0.728 RESID 304 (N): CA 53.230 53.230 52.137 1.093 RESID 304 (N): CB 38.390 38.390 39.457 -1.067 RESID 305 (P): HA 4.336 4.336 5.221 -0.885 RESID 305 (P): CA 63.910 63.910 62.612 1.298 RESID 305 (P): CB 30.701 30.701 32.762 -2.061 RESID 306 (I): N 116.453 116.453 118.217 -1.764 RESID 306 (I): HA 4.256 4.256 4.661 -0.405 RESID 306 (I): CA 60.890 60.890 61.044 -0.154 RESID 306 (I): CB 39.000 39.000 38.307 0.693 RESID 307 (A): N 127.341 127.341 123.777 3.564 RESID 307 (A): HA 4.542 4.542 4.627 -0.085 RESID 307 (A): CA 49.907 49.907 51.398 -1.491 RESID 307 (A): CB 23.023 23.023 19.987 3.036 RESID 308 (S): HA 4.251 4.251 4.502 -0.251 RESID 308 (S): CA 57.980 57.980 58.040 -0.060 RESID 308 (S): CB 63.478 63.478 63.700 -0.222 RESID 309 (N): N 123.646 123.646 125.881 -2.235 RESID 309 (N): HA 4.784 4.784 4.761 0.023 RESID 309 (N): CA 54.492 54.492 53.537 0.955 RESID 309 (N): CB 39.560 39.560 38.176 1.384 RESID 310 (A): N 122.194 122.194 123.368 -1.174 RESID 310 (A): HA 4.245 4.245 4.449 -0.204 RESID 310 (A): CA 53.563 53.563 52.536 1.027 RESID 310 (A): CB 19.267 19.267 18.544 0.723 RESID 311 (T): N 105.411 105.411 112.369 -6.958 RESID 311 (T): HA 5.040 5.040 4.673 0.367 RESID 311 (T): CA 57.064 57.064 59.340 -2.276 RESID 311 (T): CB 69.800 69.800 70.531 -0.731 RESID 312 (P): HA 4.142 4.142 4.313 -0.171 RESID 312 (P): CA 65.230 65.230 64.192 1.038 RESID 312 (P): CB 31.320 31.320 32.138 -0.818 RESID 313 (E): N 118.377 118.377 120.541 -2.164 RESID 313 (E): HA 4.066 4.066 4.265 -0.199 RESID 313 (E): CA 59.720 59.720 56.767 2.953 RESID 313 (E): CB 28.430 28.430 29.369 -0.939 RESID 314 (G): N 111.905 111.905 109.799 2.106 RESID 314 (G): CA 46.818 46.818 44.869 1.949 RESID 315 (R): N 119.012 119.012 120.840 -1.828 RESID 315 (R): HA 4.048 4.048 4.155 -0.107 RESID 315 (R): CA 60.601 60.601 56.016 4.585 RESID 315 (R): CB 30.600 30.600 30.461 0.139 RESID 316 (A): N 116.527 116.527 123.418 -6.891 RESID 316 (A): HA 3.950 3.950 4.247 -0.297 RESID 316 (A): CA 54.564 54.564 52.517 2.047 RESID 316 (A): CB 17.895 17.895 18.866 -0.970 RESID 317 (K): N 117.255 117.255 120.761 -3.506 RESID 317 (K): HA 4.038 4.038 4.246 -0.208 RESID 317 (K): CA 57.621 57.621 56.071 1.550 RESID 317 (K): CB 32.510 32.510 32.400 0.110 RESID 318 (N): N 114.158 114.158 118.088 -3.930 RESID 318 (N): HA 4.566 4.566 4.634 -0.068 RESID 318 (N): CA 54.640 54.640 53.345 1.295 RESID 318 (N): CB 37.809 37.809 38.719 -0.910 RESID 319 (R): N 118.146 118.146 122.530 -4.384 RESID 319 (R): HA 4.210 4.210 4.439 -0.229 RESID 319 (R): CA 56.000 56.000 55.822 0.178 RESID 319 (R): CB 29.168 29.168 29.870 -0.702 RESID 320 (R): N 121.512 121.512 122.700 -1.188 RESID 320 (R): HA 5.519 5.519 5.246 0.273 RESID 320 (R): CA 54.560 54.560 55.123 -0.563 RESID 320 (R): CB 32.000 32.000 31.777 0.223 RESID 321 (V): N 116.321 116.321 121.884 -5.563 RESID 321 (V): HA 5.637 5.637 4.671 0.966 RESID 321 (V): CA 59.400 59.400 61.645 -2.245 RESID 321 (V): CB 36.540 36.540 34.044 2.496 RESID 322 (E): N 123.621 123.621 124.218 -0.597 RESID 322 (E): HA 5.040 5.040 4.822 0.218 RESID 322 (E): CA 54.600 54.600 56.251 -1.651 RESID 322 (E): CB 33.174 33.174 31.287 1.887 RESID 323 (I): N 121.679 121.679 124.427 -2.748 RESID 323 (I): HA 4.466 4.466 4.573 -0.107 RESID 323 (I): CA 61.390 61.390 60.343 1.048 RESID 323 (I): CB 38.970 38.970 38.334 0.636 RESID 324 (V): N 130.199 130.199 125.219 4.980 RESID 324 (V): HA 4.719 4.719 4.608 0.111 RESID 324 (V): CA 61.240 61.240 60.852 0.388 RESID 324 (V): CB 34.700 34.700 32.380 2.321 RESID 325 (V): N 126.689 126.689 125.481 1.208 RESID 325 (V): HA 4.303 4.303 4.429 -0.126 RESID 325 (V): CA 61.926 61.926 62.497 -0.571 RESID 325 (V): CB 32.650 32.650 31.278 1.372 N HA C CA CB H RESID 198 (A): -0.242 ----- ----- -0.808 -1.039 ----- RESID 200 (P): ----- 0.043 ----- 0.215 -0.168 ----- RESID 201 (G): -1.705 ----- ----- -0.061 ----- ----- RESID 203 (P): ----- 0.021 ----- -0.305 -0.662 ----- RESID 204 (A): 1.598 -0.313 ----- -0.342 0.148 ----- RESID 205 (S): 0.041 -0.214 ----- -0.085 0.264 ----- RESID 206 (G): 0.466 ----- ----- 0.485 ----- ----- RESID 208 (C): -2.360 -0.136 ----- -3.564 11.935 ----- RESID 209 (A): -0.712 -0.450 ----- 1.150 -0.404 ----- RESID 210 (D): -0.430 0.015 ----- -0.467 -0.967 ----- RESID 211 (L): -1.130 -0.040 ----- 1.282 1.094 ----- RESID 212 (Q): -1.049 -0.241 ----- 1.770 -0.077 ----- RESID 213 (S): 0.742 -0.123 ----- -1.899 0.207 ----- RESID 214 (A): 1.172 -0.023 ----- 2.343 -0.321 ----- RESID 215 (I): -2.310 -0.183 ----- 4.147 -0.023 ----- RESID 216 (N): 0.746 -0.063 ----- 1.905 -1.244 ----- RESID 217 (A): 0.075 -0.028 ----- 1.896 -0.802 ----- RESID 218 (V): -4.324 0.076 ----- 1.047 0.538 ----- RESID 219 (T): -4.366 -0.113 ----- 0.766 -0.652 ----- RESID 220 (G): -0.401 ----- ----- 1.569 ----- ----- RESID 221 (G): 0.133 ----- ----- -1.190 ----- ----- RESID 222 (P): ----- -0.128 ----- 0.332 0.433 ----- RESID 223 (I): 1.743 -0.146 ----- -0.782 0.048 ----- RESID 224 (A): 0.428 0.171 ----- 0.418 1.709 ----- RESID 225 (F): -2.009 -0.008 ----- -0.512 1.286 ----- RESID 226 (G): -2.631 ----- ----- -0.716 ----- ----- RESID 228 (D): -2.545 -0.295 ----- -3.322 0.177 ----- RESID 229 (G): -0.045 ----- ----- 0.271 ----- ----- RESID 230 (A): -0.596 -0.266 ----- 0.807 0.909 ----- RESID 231 (S): -2.358 -0.172 ----- -0.553 0.149 ----- RESID 232 (L): 2.190 -0.590 ----- 0.494 0.339 ----- RESID 233 (I): 0.631 -0.060 ----- 0.048 -1.313 ----- RESID 234 (P): ----- -0.186 ----- 2.156 -0.153 ----- RESID 235 (A): -4.472 -0.133 ----- 2.034 0.154 ----- RESID 236 (A): -4.976 -0.096 ----- 1.956 0.509 ----- RESID 237 (Y): -3.505 -0.459 ----- 4.465 -1.399 ----- RESID 238 (E): -2.442 0.011 ----- 1.784 -0.766 ----- RESID 239 (I): -1.448 -0.290 ----- 3.862 0.834 ----- RESID 240 (L): -2.531 -0.246 ----- 1.978 0.486 ----- RESID 241 (N): 2.352 -0.274 ----- 2.053 -1.768 ----- RESID 242 (R): -0.618 -0.093 ----- 2.616 1.033 ----- RESID 243 (V): 0.114 -0.518 ----- 3.088 -0.401 ----- RESID 244 (A): -1.824 -0.290 ----- 2.328 -0.822 ----- RESID 245 (D): -3.202 -0.043 ----- 3.459 -0.868 ----- RESID 246 (K): -1.325 -0.196 ----- 1.339 -0.615 ----- RESID 247 (L): -4.541 -0.330 ----- 2.021 -0.374 ----- RESID 248 (K): -2.744 -0.166 ----- 2.016 0.067 ----- RESID 249 (A): -4.900 0.093 ----- -0.132 -0.122 ----- RESID 250 (C): -4.801 0.348 ----- -4.342 14.371 ----- RESID 251 (P): ----- 0.048 ----- 0.802 -0.111 ----- RESID 252 (D): -4.255 0.268 ----- 0.778 0.145 ----- RESID 253 (A): 0.477 -0.202 ----- 1.417 -0.167 ----- RESID 254 (R): -0.159 0.209 ----- -0.966 1.008 ----- RESID 255 (V): -8.482 0.352 ----- -2.676 3.194 ----- RESID 256 (T): 0.557 0.116 ----- -0.161 1.143 ----- RESID 257 (I): -1.141 0.042 ----- -1.589 -2.024 ----- RESID 258 (N): -0.385 0.199 ----- -0.559 1.835 ----- RESID 259 (G): -0.837 ----- ----- -0.526 ----- ----- RESID 260 (Y): -1.237 0.724 ----- -0.508 3.428 ----- RESID 261 (T): -3.365 -0.130 ----- -2.075 1.866 ----- RESID 262 (D): -5.488 -0.161 ----- 0.475 -0.446 ----- RESID 263 (N): -6.078 0.070 ----- -0.765 -0.400 ----- RESID 264 (T): -0.822 -0.181 ----- 1.106 0.658 ----- RESID 265 (G): -1.928 ----- ----- -0.544 ----- ----- RESID 266 (S): -0.654 -0.059 ----- -0.659 -0.145 ----- RESID 268 (G): -4.371 ----- ----- 1.186 ----- ----- RESID 269 (I): -2.445 0.026 ----- 1.329 0.923 ----- RESID 270 (N): 0.867 -0.005 ----- 1.844 -0.096 ----- RESID 271 (I): -1.342 -0.463 ----- 4.846 -0.942 ----- RESID 272 (P): ----- 0.223 ----- 1.217 -1.177 ----- RESID 273 (L): -1.590 -0.038 ----- 1.933 0.898 ----- RESID 274 (S): -1.610 -0.418 ----- 2.875 ----- ----- RESID 275 (A): 1.714 -0.337 ----- 1.854 -0.849 ----- RESID 276 (Q): 1.263 -0.147 ----- 2.285 -1.215 ----- RESID 277 (R): -1.641 -0.352 ----- 3.738 -1.101 ----- RESID 278 (A): -4.328 -0.201 ----- 1.243 -0.575 ----- RESID 279 (K): -1.572 -0.350 ----- 1.303 0.426 ----- RESID 280 (I): -1.285 0.045 ----- 2.648 0.472 ----- RESID 281 (V): -2.146 -0.269 ----- 1.959 0.075 ----- RESID 282 (A): -0.162 -0.298 ----- 2.492 0.887 ----- RESID 283 (D): -2.392 -0.199 ----- 2.639 -1.077 ----- RESID 284 (Y): 1.208 -0.259 ----- 3.632 -0.301 ----- RESID 285 (L): -3.167 -0.399 ----- 3.496 -0.637 ----- RESID 286 (V): 0.956 0.422 ----- 2.546 0.586 ----- RESID 287 (A): 2.386 -0.089 ----- 1.357 -1.548 ----- RESID 288 (R): -4.749 -0.026 ----- -2.118 -1.405 ----- RESID 289 (G): -2.645 ----- ----- 0.726 ----- ----- RESID 290 (V): 2.177 -0.550 ----- 2.015 -0.083 ----- RESID 291 (A): -0.086 -0.377 ----- 1.265 -0.830 ----- RESID 292 (G): 1.738 ----- ----- 2.424 ----- ----- RESID 293 (D): -3.238 0.145 ----- 0.429 -1.938 ----- RESID 294 (H): -0.491 -0.239 ----- -0.335 -2.273 ----- RESID 295 (I): -3.250 0.263 ----- -0.199 2.353 ----- RESID 296 (A): 1.435 0.102 ----- -1.003 1.862 ----- RESID 297 (T): -2.353 0.000 ----- -1.670 1.001 ----- RESID 298 (V): 0.801 -0.204 ----- 0.126 0.953 ----- RESID 299 (G): -0.066 ----- ----- 0.990 ----- ----- RESID 300 (L): 1.735 -0.209 ----- -1.013 -0.086 ----- RESID 301 (G): -0.721 ----- ----- 1.522 ----- ----- RESID 302 (S): 3.962 0.135 ----- -0.013 0.920 ----- RESID 303 (V): -3.122 -0.258 ----- -0.737 0.363 ----- RESID 304 (N): -6.410 -0.728 ----- 1.093 -1.067 ----- RESID 305 (P): ----- -0.885 ----- 1.298 -2.061 ----- RESID 306 (I): -1.764 -0.405 ----- -0.154 0.693 ----- RESID 307 (A): 3.564 -0.085 ----- -1.491 3.036 ----- RESID 308 (S): ----- -0.251 ----- -0.060 -0.222 ----- RESID 309 (N): -2.235 0.023 ----- 0.955 1.384 ----- RESID 310 (A): -1.174 -0.204 ----- 1.027 0.723 ----- RESID 311 (T): -6.958 0.367 ----- -2.276 -0.731 ----- RESID 312 (P): ----- -0.171 ----- 1.038 -0.818 ----- RESID 313 (E): -2.164 -0.199 ----- 2.953 -0.939 ----- RESID 314 (G): 2.106 ----- ----- 1.949 ----- ----- RESID 315 (R): -1.828 -0.107 ----- 4.585 0.139 ----- RESID 316 (A): -6.891 -0.297 ----- 2.047 -0.970 ----- RESID 317 (K): -3.506 -0.208 ----- 1.550 0.110 ----- RESID 318 (N): -3.930 -0.068 ----- 1.295 -0.910 ----- RESID 319 (R): -4.384 -0.229 ----- 0.178 -0.702 ----- RESID 320 (R): -1.188 0.273 ----- -0.563 0.223 ----- RESID 321 (V): -5.563 0.966 ----- -2.245 2.496 ----- RESID 322 (E): -0.597 0.218 ----- -1.651 1.887 ----- RESID 323 (I): -2.748 -0.107 ----- 1.048 0.636 ----- RESID 324 (V): 4.980 0.111 ----- 0.388 2.321 ----- RESID 325 (V): 1.208 -0.126 ----- -0.571 1.372 ----- DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 114 Average Difference: 1.420 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 135 Average Difference: 0.089 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.871 ppm Count: 124 Average Difference: -0.758 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 2.112 ppm Count: 109 Average Difference: -0.305 +/- 2.100 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 5.146 -0.769 RESID 197 (Q): CA 55.439 55.439 55.128 0.311 RESID 197 (Q): CB 29.761 29.761 30.174 -0.413 RESID 198 (A): N 127.887 127.887 124.130 3.757 RESID 198 (A): CA 50.344 50.344 50.432 -0.088 RESID 198 (A): CB 17.659 17.659 19.140 -1.481 RESID 200 (P): HA 4.432 4.432 4.536 -0.104 RESID 200 (P): CA 63.102 63.102 62.850 0.252 RESID 200 (P): CB 32.036 32.036 32.537 -0.501 RESID 201 (G): N 108.979 108.979 110.896 -1.917 RESID 201 (G): CA 44.250 44.250 44.864 -0.614 RESID 203 (P): HA 4.416 4.416 4.423 -0.007 RESID 203 (P): CA 62.677 62.677 63.189 -0.512 RESID 203 (P): CB 31.706 31.706 32.564 -0.858 RESID 204 (A): N 124.349 124.349 126.562 -2.213 RESID 204 (A): HA 4.306 4.306 4.447 -0.141 RESID 204 (A): CA 52.248 52.248 52.024 0.224 RESID 204 (A): CB 19.019 19.019 19.225 -0.206 RESID 205 (S): N 114.233 114.233 116.475 -2.242 RESID 205 (S): HA 4.499 4.499 4.540 -0.041 RESID 205 (S): CA 57.731 57.731 58.472 -0.741 RESID 205 (S): CB 64.400 64.400 63.362 1.038 RESID 206 (G): N 110.371 110.371 113.521 -3.150 RESID 206 (G): CA 44.915 44.915 44.260 0.655 RESID 208 (C): N 116.166 116.166 118.704 -2.538 RESID 208 (C): HA 4.685 4.685 4.779 -0.094 RESID 208 (C): CA 54.486 54.486 57.966 -3.480 RESID 208 (C): CB 40.730 40.730 27.589 13.141 RESID 209 (A): N 123.897 123.897 125.119 -1.222 RESID 209 (A): HA 4.120 4.120 4.639 -0.519 RESID 209 (A): CA 53.510 53.510 52.419 1.091 RESID 209 (A): CB 18.828 18.828 19.304 -0.476 RESID 210 (D): N 119.630 119.630 121.619 -1.989 RESID 210 (D): HA 4.710 4.710 4.842 -0.132 RESID 210 (D): CA 53.293 53.293 53.751 -0.458 RESID 210 (D): CB 39.730 39.730 41.944 -2.214 RESID 211 (L): N 121.167 121.167 123.083 -1.916 RESID 211 (L): HA 4.102 4.102 4.223 -0.121 RESID 211 (L): CA 57.840 57.840 55.823 2.017 RESID 211 (L): CB 42.578 42.578 42.218 0.360 RESID 212 (Q): N 118.389 118.389 120.235 -1.846 RESID 212 (Q): HA 3.827 3.827 4.174 -0.347 RESID 212 (Q): CA 59.127 59.127 56.582 2.545 RESID 212 (Q): CB 28.569 28.569 28.774 -0.205 RESID 213 (S): N 114.847 114.847 114.085 0.762 RESID 213 (S): HA 4.185 4.185 4.426 -0.241 RESID 213 (S): CA 56.081 56.081 57.831 -1.750 RESID 213 (S): CB 63.521 63.521 63.403 0.118 RESID 214 (A): N 125.343 125.343 124.773 0.570 RESID 214 (A): HA 4.254 4.254 4.342 -0.088 RESID 214 (A): CA 54.780 54.780 52.667 2.113 RESID 214 (A): CB 18.584 18.584 18.731 -0.147 RESID 215 (I): N 118.410 118.410 121.778 -3.368 RESID 215 (I): HA 3.705 3.705 3.916 -0.211 RESID 215 (I): CA 64.890 64.890 61.038 3.852 RESID 215 (I): CB 37.135 37.135 36.398 0.737 RESID 216 (N): N 121.431 121.431 122.030 -0.599 RESID 216 (N): HA 4.585 4.585 4.582 0.003 RESID 216 (N): CA 55.280 55.280 54.325 0.955 RESID 216 (N): CB 36.702 36.702 37.944 -1.242 RESID 217 (A): N 122.377 122.377 122.632 -0.255 RESID 217 (A): HA 4.246 4.246 4.186 0.060 RESID 217 (A): CA 54.374 54.374 53.311 1.063 RESID 217 (A): CB 18.000 18.000 18.787 -0.787 RESID 218 (V): N 116.094 116.094 119.914 -3.820 RESID 218 (V): HA 3.981 3.981 3.924 0.057 RESID 218 (V): CA 64.440 64.440 63.287 1.153 RESID 218 (V): CB 32.200 32.200 31.723 0.477 RESID 219 (T): N 109.092 109.092 112.819 -3.727 RESID 219 (T): HA 4.146 4.146 4.252 -0.106 RESID 219 (T): CA 63.510 63.510 62.443 1.067 RESID 219 (T): CB 68.350 68.350 69.094 -0.744 RESID 220 (G): N 110.455 110.455 110.770 -0.315 RESID 220 (G): CA 46.240 46.240 44.562 1.678 RESID 221 (G): N 108.204 108.204 108.180 0.024 RESID 221 (G): CA 43.540 43.540 44.889 -1.349 RESID 222 (P): HA 4.638 4.638 4.740 -0.102 RESID 222 (P): CA 62.390 62.390 62.103 0.287 RESID 222 (P): CB 33.000 33.000 32.489 0.511 RESID 223 (I): N 123.089 123.089 121.327 1.762 RESID 223 (I): HA 4.039 4.039 4.244 -0.205 RESID 223 (I): CA 59.690 59.690 60.449 -0.759 RESID 223 (I): CB 36.510 36.510 36.647 -0.137 RESID 224 (A): N 130.426 130.426 129.768 0.658 RESID 224 (A): HA 4.781 4.781 4.635 0.146 RESID 224 (A): CA 51.779 51.779 51.285 0.494 RESID 224 (A): CB 21.240 21.240 19.330 1.910 RESID 225 (F): N 117.863 117.863 120.909 -3.046 RESID 225 (F): HA 4.700 4.700 4.553 0.147 RESID 225 (F): CA 56.761 56.761 57.089 -0.328 RESID 225 (F): CB 41.967 41.967 40.279 1.688 RESID 226 (G): N 107.033 107.033 109.610 -2.577 RESID 226 (G): CA 44.486 44.486 45.267 -0.781 RESID 228 (D): N 117.058 117.058 121.160 -4.102 RESID 228 (D): HA 4.480 4.480 4.487 -0.007 RESID 228 (D): CA 54.210 54.210 54.896 -0.686 RESID 228 (D): CB 40.380 40.380 40.814 -0.434 RESID 229 (G): N 108.171 108.171 108.174 -0.003 RESID 229 (G): CA 45.747 45.747 44.752 0.996 RESID 230 (A): N 123.375 123.375 122.403 0.972 RESID 230 (A): HA 4.477 4.477 4.602 -0.125 RESID 230 (A): CA 52.924 52.924 51.781 1.143 RESID 230 (A): CB 20.128 20.128 19.360 0.768 RESID 231 (S): N 112.879 112.879 115.781 -2.902 RESID 231 (S): HA 4.697 4.697 4.725 -0.028 RESID 231 (S): CA 57.150 57.150 57.688 -0.538 RESID 231 (S): CB 64.767 64.767 64.287 0.480 RESID 232 (L): N 123.466 123.466 123.138 0.328 RESID 232 (L): HA 3.774 3.774 4.206 -0.432 RESID 232 (L): CA 54.247 54.247 54.136 0.111 RESID 232 (L): CB 42.020 42.020 41.629 0.391 RESID 233 (I): N 118.405 118.405 119.490 -1.085 RESID 233 (I): HA 4.445 4.445 4.526 -0.081 RESID 233 (I): CA 59.967 59.967 59.800 0.167 RESID 233 (I): CB 36.666 36.666 37.984 -1.318 RESID 234 (P): HA 4.175 4.175 4.302 -0.127 RESID 234 (P): CA 66.400 66.400 64.480 1.920 RESID 234 (P): CB 31.590 31.590 31.809 -0.219 RESID 235 (A): N 117.839 117.839 122.836 -4.997 RESID 235 (A): HA 4.161 4.161 4.401 -0.240 RESID 235 (A): CA 54.320 54.320 53.660 0.660 RESID 235 (A): CB 18.644 18.644 17.696 0.948 RESID 236 (A): N 118.179 118.179 122.338 -4.159 RESID 236 (A): HA 4.047 4.047 3.925 0.122 RESID 236 (A): CA 54.030 54.030 52.281 1.749 RESID 236 (A): CB 19.070 19.070 18.284 0.786 RESID 237 (Y): N 116.370 116.370 120.383 -4.013 RESID 237 (Y): HA 3.655 3.655 3.949 -0.294 RESID 237 (Y): CA 62.669 62.669 57.453 5.216 RESID 237 (Y): CB 36.626 36.626 37.996 -1.370 RESID 238 (E): N 117.717 117.717 120.394 -2.677 RESID 238 (E): HA 4.180 4.180 4.172 0.008 RESID 238 (E): CA 59.180 59.180 56.904 2.276 RESID 238 (E): CB 29.000 29.000 29.842 -0.842 RESID 239 (I): N 118.657 118.657 120.926 -2.269 RESID 239 (I): HA 3.542 3.542 3.954 -0.412 RESID 239 (I): CA 65.460 65.460 61.586 3.874 RESID 239 (I): CB 38.600 38.600 37.712 0.888 RESID 240 (L): N 119.111 119.111 122.192 -3.081 RESID 240 (L): HA 3.953 3.953 4.198 -0.245 RESID 240 (L): CA 57.730 57.730 55.992 1.738 RESID 240 (L): CB 41.790 41.790 40.579 1.211 RESID 241 (N): N 121.146 121.146 118.790 2.356 RESID 241 (N): HA 4.400 4.400 4.601 -0.201 RESID 241 (N): CA 56.200 56.200 54.486 1.714 RESID 241 (N): CB 36.750 36.750 38.294 -1.544 RESID 242 (R): N 120.168 120.168 120.780 -0.612 RESID 242 (R): HA 4.274 4.274 4.359 -0.085 RESID 242 (R): CA 59.280 59.280 56.795 2.485 RESID 242 (R): CB 31.240 31.240 30.012 1.228 RESID 243 (V): N 121.717 121.717 121.973 -0.256 RESID 243 (V): HA 3.365 3.365 3.804 -0.439 RESID 243 (V): CA 67.490 67.490 63.936 3.554 RESID 243 (V): CB 31.104 31.104 31.656 -0.552 RESID 244 (A): N 120.953 120.953 122.609 -1.656 RESID 244 (A): HA 3.797 3.797 4.095 -0.298 RESID 244 (A): CA 55.500 55.500 53.105 2.395 RESID 244 (A): CB 17.992 17.992 18.816 -0.824 RESID 245 (D): N 116.527 116.527 119.770 -3.243 RESID 245 (D): HA 4.364 4.364 4.406 -0.042 RESID 245 (D): CA 57.840 57.840 54.409 3.431 RESID 245 (D): CB 40.200 40.200 41.070 -0.870 RESID 246 (K): N 119.099 119.099 120.497 -1.398 RESID 246 (K): HA 4.098 4.098 4.292 -0.194 RESID 246 (K): CA 58.100 58.100 56.754 1.346 RESID 246 (K): CB 31.389 31.389 31.986 -0.597 RESID 247 (L): N 117.724 117.724 122.153 -4.429 RESID 247 (L): HA 3.932 3.932 4.239 -0.307 RESID 247 (L): CA 57.450 57.450 55.370 2.080 RESID 247 (L): CB 41.200 41.200 41.675 -0.474 RESID 248 (K): N 118.214 118.214 121.004 -2.790 RESID 248 (K): HA 3.912 3.912 4.051 -0.139 RESID 248 (K): CA 59.130 59.130 56.745 2.385 RESID 248 (K): CB 32.180 32.180 32.224 -0.044 RESID 249 (A): N 118.186 118.186 124.090 -5.904 RESID 249 (A): HA 4.288 4.288 4.226 0.062 RESID 249 (A): CA 52.800 52.800 52.232 0.568 RESID 249 (A): CB 18.728 18.728 18.980 -0.252 RESID 250 (C): N 116.796 116.796 120.444 -3.648 RESID 250 (C): HA 5.141 5.141 4.841 0.300 RESID 250 (C): CA 52.688 52.688 56.818 -4.130 RESID 250 (C): CB 41.797 41.797 27.667 14.130 RESID 251 (P): HA 4.375 4.375 4.516 -0.141 RESID 251 (P): CA 64.520 64.520 63.701 0.819 RESID 251 (P): CB 31.680 31.680 31.804 -0.124 RESID 252 (D): N 115.318 115.318 119.516 -4.198 RESID 252 (D): HA 4.776 4.776 4.257 0.519 RESID 252 (D): CA 54.470 54.470 53.838 0.632 RESID 252 (D): CB 40.969 40.969 40.885 0.084 RESID 253 (A): N 123.618 123.618 124.087 -0.469 RESID 253 (A): HA 4.262 4.262 4.361 -0.099 RESID 253 (A): CA 52.758 52.758 51.458 1.300 RESID 253 (A): CB 19.378 19.378 19.618 -0.240 RESID 254 (R): N 121.112 121.112 121.853 -0.741 RESID 254 (R): HA 5.067 5.067 4.763 0.304 RESID 254 (R): CA 54.238 54.238 55.270 -1.032 RESID 254 (R): CB 32.184 32.184 30.685 1.499 RESID 255 (V): N 114.641 114.641 123.168 -8.527 RESID 255 (V): HA 5.165 5.165 4.815 0.350 RESID 255 (V): CA 58.824 58.824 61.446 -2.622 RESID 255 (V): CB 35.870 35.870 32.907 2.962 RESID 256 (T): N 123.180 123.180 122.527 0.653 RESID 256 (T): HA 4.858 4.858 4.694 0.164 RESID 256 (T): CA 61.924 61.924 62.254 -0.330 RESID 256 (T): CB 70.417 70.417 68.918 1.499 RESID 257 (I): N 127.385 127.385 128.507 -1.122 RESID 257 (I): HA 4.530 4.530 4.395 0.135 RESID 257 (I): CA 58.711 58.711 60.581 -1.870 RESID 257 (I): CB 36.400 36.400 38.436 -2.036 RESID 258 (N): N 125.798 125.798 125.996 -0.198 RESID 258 (N): HA 5.490 5.490 5.128 0.362 RESID 258 (N): CA 51.600 51.600 51.986 -0.386 RESID 258 (N): CB 41.320 41.320 39.250 2.070 RESID 259 (G): N 109.882 109.882 110.603 -0.721 RESID 259 (G): CA 44.130 44.130 44.367 -0.237 RESID 260 (Y): N 118.593 118.593 119.564 -0.971 RESID 260 (Y): HA 5.542 5.542 4.969 0.573 RESID 260 (Y): CA 57.140 57.140 57.236 -0.096 RESID 260 (Y): CB 44.718 44.718 40.717 4.001 RESID 261 (T): N 112.242 112.242 115.893 -3.651 RESID 261 (T): HA 4.328 4.328 4.521 -0.193 RESID 261 (T): CA 59.720 59.720 61.390 -1.670 RESID 261 (T): CB 71.480 71.480 69.633 1.847 RESID 262 (D): N 117.333 117.333 121.188 -3.855 RESID 262 (D): HA 4.711 4.711 4.842 -0.131 RESID 262 (D): CA 54.083 54.083 53.807 0.276 RESID 262 (D): CB 41.565 41.565 42.304 -0.739 RESID 263 (N): N 113.654 113.654 120.523 -6.869 RESID 263 (N): HA 4.784 4.784 4.745 0.039 RESID 263 (N): CA 52.209 52.209 52.978 -0.769 RESID 263 (N): CB 38.150 38.150 38.456 -0.305 RESID 264 (T): N 114.460 114.460 114.259 0.201 RESID 264 (T): HA 4.093 4.093 4.275 -0.182 RESID 264 (T): CA 63.363 63.363 62.353 1.010 RESID 264 (T): CB 69.800 69.800 69.305 0.495 RESID 265 (G): N 109.094 109.094 109.713 -0.619 RESID 265 (G): CA 44.469 44.469 44.322 0.147 RESID 266 (S): N 114.686 114.686 115.877 -1.191 RESID 266 (S): HA 4.630 4.630 4.517 0.113 RESID 266 (S): CA 57.020 57.020 58.297 -1.277 RESID 266 (S): CB 64.340 64.340 64.028 0.312 RESID 268 (G): N 104.851 104.851 109.718 -4.867 RESID 268 (G): CA 46.240 46.240 44.980 1.260 RESID 269 (I): N 118.487 118.487 120.851 -2.364 RESID 269 (I): HA 4.216 4.216 4.216 -0.000 RESID 269 (I): CA 61.600 61.600 61.638 -0.038 RESID 269 (I): CB 38.620 38.620 36.925 1.696 RESID 270 (N): N 120.261 120.261 120.523 -0.262 RESID 270 (N): HA 4.542 4.542 4.549 -0.007 RESID 270 (N): CA 55.530 55.530 54.305 1.225 RESID 270 (N): CB 38.270 38.270 38.556 -0.285 RESID 271 (I): N 120.387 120.387 121.692 -1.305 RESID 271 (I): HA 3.594 3.594 4.014 -0.420 RESID 271 (I): CA 67.425 67.425 62.719 4.706 RESID 271 (I): CB 35.160 35.160 35.871 -0.711 RESID 272 (P): HA 4.455 4.455 4.206 0.249 RESID 272 (P): CA 65.930 65.930 64.906 1.024 RESID 272 (P): CB 30.300 30.300 31.298 -0.998 RESID 273 (L): N 119.501 119.501 121.564 -2.063 RESID 273 (L): HA 4.178 4.178 4.222 -0.044 RESID 273 (L): CA 58.310 58.310 56.381 1.929 RESID 273 (L): CB 42.370 42.370 41.459 0.910 RESID 274 (S): N 115.306 115.306 116.427 -1.121 RESID 274 (S): HA 3.759 3.759 4.263 -0.504 RESID 274 (S): CA 62.066 62.066 58.555 3.511 RESID 275 (A): N 127.532 127.532 126.000 1.532 RESID 275 (A): HA 3.858 3.858 4.120 -0.262 RESID 275 (A): CA 54.780 54.780 52.970 1.810 RESID 275 (A): CB 17.477 17.477 18.298 -0.821 RESID 276 (Q): N 120.144 120.144 118.993 1.151 RESID 276 (Q): HA 4.072 4.072 4.062 0.010 RESID 276 (Q): CA 58.534 58.534 57.803 0.731 RESID 276 (Q): CB 27.601 27.601 28.464 -0.863 RESID 277 (R): N 118.459 118.459 120.370 -1.911 RESID 277 (R): HA 3.854 3.854 4.084 -0.230 RESID 277 (R): CA 60.070 60.070 56.645 3.425 RESID 277 (R): CB 28.708 28.708 29.244 -0.536 RESID 278 (A): N 119.120 119.120 123.399 -4.279 RESID 278 (A): HA 3.986 3.986 4.123 -0.137 RESID 278 (A): CA 55.013 55.013 52.642 2.371 RESID 278 (A): CB 18.092 18.092 18.710 -0.618 RESID 279 (K): N 119.187 119.187 120.327 -1.140 RESID 279 (K): HA 3.962 3.962 4.252 -0.290 RESID 279 (K): CA 59.201 59.201 56.474 2.727 RESID 279 (K): CB 32.410 32.410 32.446 -0.036 RESID 280 (I): N 118.993 118.993 120.864 -1.871 RESID 280 (I): HA 3.961 3.961 3.924 0.037 RESID 280 (I): CA 65.018 65.018 62.606 2.412 RESID 280 (I): CB 38.270 38.270 37.887 0.383 RESID 281 (V): N 119.358 119.358 121.062 -1.704 RESID 281 (V): HA 3.618 3.618 3.897 -0.279 RESID 281 (V): CA 66.677 66.677 63.974 2.703 RESID 281 (V): CB 31.316 31.316 31.577 -0.261 RESID 282 (A): N 123.408 123.408 124.493 -1.085 RESID 282 (A): HA 3.852 3.852 4.146 -0.293 RESID 282 (A): CA 56.070 56.070 53.671 2.399 RESID 282 (A): CB 19.535 19.535 18.565 0.970 RESID 283 (D): N 116.302 116.302 118.800 -2.498 RESID 283 (D): HA 4.278 4.278 4.453 -0.175 RESID 283 (D): CA 57.020 57.020 54.399 2.621 RESID 283 (D): CB 39.683 39.683 40.727 -1.044 RESID 284 (Y): N 122.837 122.837 121.361 1.476 RESID 284 (Y): HA 4.175 4.175 4.414 -0.239 RESID 284 (Y): CA 62.410 62.410 58.823 3.587 RESID 284 (Y): CB 38.390 38.390 38.698 -0.308 RESID 285 (L): N 117.871 117.871 120.730 -2.859 RESID 285 (L): HA 3.825 3.825 4.065 -0.240 RESID 285 (L): CA 58.334 58.334 55.175 3.159 RESID 285 (L): CB 41.080 41.080 41.530 -0.450 RESID 286 (V): N 121.020 121.020 120.464 0.556 RESID 286 (V): HA 4.365 4.365 3.903 0.462 RESID 286 (V): CA 65.290 65.290 62.612 2.678 RESID 286 (V): CB 31.830 31.830 31.729 0.102 RESID 287 (A): N 125.605 125.605 123.426 2.179 RESID 287 (A): HA 4.097 4.097 4.260 -0.163 RESID 287 (A): CA 54.656 54.656 53.205 1.451 RESID 287 (A): CB 16.985 16.985 18.457 -1.472 RESID 288 (R): N 114.868 114.868 119.274 -4.406 RESID 288 (R): HA 4.187 4.187 4.241 -0.054 RESID 288 (R): CA 53.510 53.510 55.903 -2.393 RESID 288 (R): CB 28.900 28.900 30.311 -1.411 RESID 289 (G): N 105.902 105.902 108.773 -2.871 RESID 289 (G): CA 45.170 45.170 44.484 0.686 RESID 290 (V): N 123.863 123.863 121.497 2.366 RESID 290 (V): HA 3.670 3.670 4.140 -0.470 RESID 290 (V): CA 62.978 62.978 61.621 1.357 RESID 290 (V): CB 31.240 31.240 32.120 -0.880 RESID 291 (A): N 130.779 130.779 130.997 -0.218 RESID 291 (A): HA 4.113 4.113 4.428 -0.315 RESID 291 (A): CA 52.807 52.807 51.660 1.147 RESID 291 (A): CB 18.490 18.490 19.318 -0.828 RESID 292 (G): N 112.046 112.046 110.974 1.072 RESID 292 (G): CA 47.561 47.561 45.139 2.422 RESID 293 (D): N 115.754 115.754 119.844 -4.090 RESID 293 (D): HA 4.658 4.658 4.461 0.197 RESID 293 (D): CA 54.210 54.210 54.274 -0.064 RESID 293 (D): CB 38.751 38.751 40.851 -2.100 RESID 294 (H): N 117.998 117.998 117.836 0.162 RESID 294 (H): HA 4.639 4.639 4.735 -0.096 RESID 294 (H): CA 55.295 55.295 55.522 -0.227 RESID 294 (H): CB 28.190 28.190 29.687 -1.497 RESID 295 (I): N 118.649 118.649 122.234 -3.585 RESID 295 (I): HA 4.813 4.813 4.510 0.303 RESID 295 (I): CA 60.300 60.300 60.676 -0.376 RESID 295 (I): CB 41.260 41.260 38.348 2.912 RESID 296 (A): N 130.487 130.487 130.229 0.258 RESID 296 (A): HA 4.886 4.886 4.749 0.137 RESID 296 (A): CA 50.340 50.340 51.307 -0.967 RESID 296 (A): CB 21.650 21.650 19.917 1.733 RESID 297 (T): N 113.543 113.543 116.490 -2.947 RESID 297 (T): HA 5.045 5.045 4.987 0.058 RESID 297 (T): CA 60.060 60.060 61.860 -1.800 RESID 297 (T): CB 70.543 70.543 69.664 0.879 RESID 298 (V): N 124.654 124.654 124.231 0.423 RESID 298 (V): HA 4.196 4.196 4.303 -0.107 RESID 298 (V): CA 61.710 61.710 61.706 0.004 RESID 298 (V): CB 35.340 35.340 34.132 1.208 RESID 299 (G): N 113.806 113.806 114.557 -0.751 RESID 299 (G): CA 45.590 45.590 44.563 1.027 RESID 300 (L): N 125.413 125.413 123.823 1.590 RESID 300 (L): HA 4.329 4.329 4.553 -0.224 RESID 300 (L): CA 54.210 54.210 55.239 -1.029 RESID 300 (L): CB 41.790 41.790 41.746 0.044 RESID 301 (G): N 108.917 108.917 109.770 -0.853 RESID 301 (G): CA 46.197 46.197 44.744 1.453 RESID 302 (S): N 120.406 120.406 117.832 2.574 RESID 302 (S): HA 4.658 4.658 4.974 -0.316 RESID 302 (S): CA 58.025 58.025 58.042 -0.017 RESID 302 (S): CB 64.348 64.348 63.582 0.766 RESID 303 (V): N 118.119 118.119 121.275 -3.156 RESID 303 (V): HA 4.132 4.132 4.434 -0.302 RESID 303 (V): CA 61.480 61.480 62.636 -1.155 RESID 303 (V): CB 32.500 32.500 31.923 0.577 RESID 304 (N): N 114.780 114.780 122.208 -7.428 RESID 304 (N): HA 4.350 4.350 5.071 -0.721 RESID 304 (N): CA 53.230 53.230 52.022 1.208 RESID 304 (N): CB 38.390 38.390 39.295 -0.905 RESID 305 (P): HA 4.336 4.336 4.828 -0.492 RESID 305 (P): CA 63.910 63.910 62.713 1.197 RESID 305 (P): CB 30.701 30.701 32.904 -2.203 RESID 306 (I): N 116.453 116.453 116.811 -0.358 RESID 306 (I): HA 4.256 4.256 4.392 -0.136 RESID 306 (I): CA 60.890 60.890 61.034 -0.144 RESID 306 (I): CB 39.000 39.000 38.102 0.898 RESID 307 (A): N 127.341 127.341 123.238 4.103 RESID 307 (A): HA 4.542 4.542 4.642 -0.100 RESID 307 (A): CA 49.907 49.907 51.229 -1.322 RESID 307 (A): CB 23.023 23.023 19.915 3.108 RESID 308 (S): HA 4.251 4.251 4.574 -0.323 RESID 308 (S): CA 57.980 57.980 57.799 0.181 RESID 308 (S): CB 63.478 63.478 63.774 -0.296 RESID 309 (N): N 123.646 123.646 124.582 -0.936 RESID 309 (N): HA 4.784 4.784 4.815 -0.031 RESID 309 (N): CA 54.492 54.492 53.382 1.110 RESID 309 (N): CB 39.560 39.560 38.259 1.301 RESID 310 (A): N 122.194 122.194 123.087 -0.893 RESID 310 (A): HA 4.245 4.245 4.403 -0.158 RESID 310 (A): CA 53.563 53.563 52.045 1.518 RESID 310 (A): CB 19.267 19.267 18.798 0.469 RESID 311 (T): N 105.411 105.411 114.168 -8.757 RESID 311 (T): HA 5.040 5.040 4.632 0.408 RESID 311 (T): CA 57.064 57.064 59.179 -2.115 RESID 311 (T): CB 69.800 69.800 70.460 -0.660 RESID 312 (P): HA 4.142 4.142 4.314 -0.172 RESID 312 (P): CA 65.230 65.230 64.204 1.026 RESID 312 (P): CB 31.320 31.320 32.164 -0.844 RESID 313 (E): N 118.377 118.377 120.377 -2.000 RESID 313 (E): HA 4.066 4.066 4.302 -0.236 RESID 313 (E): CA 59.720 59.720 56.489 3.231 RESID 313 (E): CB 28.430 28.430 29.438 -1.008 RESID 314 (G): N 111.905 111.905 110.010 1.895 RESID 314 (G): CA 46.818 46.818 44.638 2.180 RESID 315 (R): N 119.012 119.012 121.447 -2.435 RESID 315 (R): HA 4.048 4.048 4.187 -0.139 RESID 315 (R): CA 60.601 60.601 56.146 4.455 RESID 315 (R): CB 30.600 30.600 30.403 0.197 RESID 316 (A): N 116.527 116.527 123.981 -7.454 RESID 316 (A): HA 3.950 3.950 4.258 -0.308 RESID 316 (A): CA 54.564 54.564 52.654 1.910 RESID 316 (A): CB 17.895 17.895 18.826 -0.931 RESID 317 (K): N 117.255 117.255 120.185 -2.930 RESID 317 (K): HA 4.038 4.038 4.271 -0.233 RESID 317 (K): CA 57.621 57.621 56.014 1.607 RESID 317 (K): CB 32.510 32.510 32.523 -0.013 RESID 318 (N): N 114.158 114.158 118.778 -4.620 RESID 318 (N): HA 4.566 4.566 4.649 -0.083 RESID 318 (N): CA 54.640 54.640 53.477 1.163 RESID 318 (N): CB 37.809 37.809 38.374 -0.565 RESID 319 (R): N 118.146 118.146 122.644 -4.498 RESID 319 (R): HA 4.210 4.210 4.515 -0.305 RESID 319 (R): CA 56.000 56.000 55.852 0.148 RESID 319 (R): CB 29.168 29.168 29.866 -0.698 RESID 320 (R): N 121.512 121.512 123.043 -1.531 RESID 320 (R): HA 5.519 5.519 5.088 0.431 RESID 320 (R): CA 54.560 54.560 55.269 -0.709 RESID 320 (R): CB 32.000 32.000 31.885 0.115 RESID 321 (V): N 116.321 116.321 121.762 -5.441 RESID 321 (V): HA 5.637 5.637 4.628 1.009 RESID 321 (V): CA 59.400 59.400 61.725 -2.325 RESID 321 (V): CB 36.540 36.540 34.021 2.519 RESID 322 (E): N 123.621 123.621 124.021 -0.400 RESID 322 (E): HA 5.040 5.040 4.871 0.169 RESID 322 (E): CA 54.600 54.600 56.325 -1.724 RESID 322 (E): CB 33.174 33.174 31.262 1.912 RESID 323 (I): N 121.679 121.679 125.357 -3.678 RESID 323 (I): HA 4.466 4.466 4.343 0.123 RESID 323 (I): CA 61.390 61.390 60.587 0.803 RESID 323 (I): CB 38.970 38.970 38.211 0.759 RESID 324 (V): N 130.199 130.199 127.210 2.989 RESID 324 (V): HA 4.719 4.719 4.528 0.191 RESID 324 (V): CA 61.240 61.240 61.386 -0.146 RESID 324 (V): CB 34.700 34.700 32.238 2.462 RESID 325 (V): N 126.689 126.689 127.355 -0.666 RESID 325 (V): HA 4.303 4.303 4.552 -0.249 RESID 325 (V): CA 61.926 61.926 62.081 -0.155 RESID 325 (V): CB 32.650 32.650 31.787 0.863 N HA C CA CB H RESID 198 (A): 3.757 ----- ----- -0.088 -1.481 ----- RESID 200 (P): ----- -0.104 ----- 0.252 -0.501 ----- RESID 201 (G): -1.917 ----- ----- -0.614 ----- ----- RESID 203 (P): ----- -0.007 ----- -0.512 -0.858 ----- RESID 204 (A): -2.213 -0.141 ----- 0.224 -0.206 ----- RESID 205 (S): -2.242 -0.041 ----- -0.741 1.038 ----- RESID 206 (G): -3.150 ----- ----- 0.655 ----- ----- RESID 208 (C): -2.538 -0.094 ----- -3.480 13.141 ----- RESID 209 (A): -1.222 -0.519 ----- 1.091 -0.476 ----- RESID 210 (D): -1.989 -0.132 ----- -0.458 -2.214 ----- RESID 211 (L): -1.916 -0.121 ----- 2.017 0.360 ----- RESID 212 (Q): -1.846 -0.347 ----- 2.545 -0.205 ----- RESID 213 (S): 0.762 -0.241 ----- -1.750 0.118 ----- RESID 214 (A): 0.570 -0.088 ----- 2.113 -0.147 ----- RESID 215 (I): -3.368 -0.211 ----- 3.852 0.737 ----- RESID 216 (N): -0.599 0.003 ----- 0.955 -1.242 ----- RESID 217 (A): -0.255 0.060 ----- 1.063 -0.787 ----- RESID 218 (V): -3.820 0.057 ----- 1.153 0.477 ----- RESID 219 (T): -3.727 -0.106 ----- 1.067 -0.744 ----- RESID 220 (G): -0.315 ----- ----- 1.678 ----- ----- RESID 221 (G): 0.024 ----- ----- -1.349 ----- ----- RESID 222 (P): ----- -0.102 ----- 0.287 0.511 ----- RESID 223 (I): 1.762 -0.205 ----- -0.759 -0.137 ----- RESID 224 (A): 0.658 0.146 ----- 0.494 1.910 ----- RESID 225 (F): -3.046 0.147 ----- -0.328 1.688 ----- RESID 226 (G): -2.577 ----- ----- -0.781 ----- ----- RESID 228 (D): -4.102 -0.007 ----- -0.686 -0.434 ----- RESID 229 (G): -0.003 ----- ----- 0.996 ----- ----- RESID 230 (A): 0.972 -0.125 ----- 1.143 0.768 ----- RESID 231 (S): -2.902 -0.028 ----- -0.538 0.480 ----- RESID 232 (L): 0.328 -0.432 ----- 0.111 0.391 ----- RESID 233 (I): -1.085 -0.081 ----- 0.167 -1.318 ----- RESID 234 (P): ----- -0.127 ----- 1.920 -0.219 ----- RESID 235 (A): -4.997 -0.240 ----- 0.660 0.948 ----- RESID 236 (A): -4.159 0.122 ----- 1.749 0.786 ----- RESID 237 (Y): -4.013 -0.294 ----- 5.216 -1.370 ----- RESID 238 (E): -2.677 0.008 ----- 2.276 -0.842 ----- RESID 239 (I): -2.269 -0.412 ----- 3.874 0.888 ----- RESID 240 (L): -3.081 -0.245 ----- 1.738 1.211 ----- RESID 241 (N): 2.356 -0.201 ----- 1.714 -1.544 ----- RESID 242 (R): -0.612 -0.085 ----- 2.485 1.228 ----- RESID 243 (V): -0.256 -0.439 ----- 3.554 -0.552 ----- RESID 244 (A): -1.656 -0.298 ----- 2.395 -0.824 ----- RESID 245 (D): -3.243 -0.042 ----- 3.431 -0.870 ----- RESID 246 (K): -1.398 -0.194 ----- 1.346 -0.597 ----- RESID 247 (L): -4.429 -0.307 ----- 2.080 -0.474 ----- RESID 248 (K): -2.790 -0.139 ----- 2.385 -0.044 ----- RESID 249 (A): -5.904 0.062 ----- 0.568 -0.252 ----- RESID 250 (C): -3.648 0.300 ----- -4.130 14.130 ----- RESID 251 (P): ----- -0.141 ----- 0.819 -0.124 ----- RESID 252 (D): -4.198 0.519 ----- 0.632 0.084 ----- RESID 253 (A): -0.469 -0.099 ----- 1.300 -0.240 ----- RESID 254 (R): -0.741 0.304 ----- -1.032 1.499 ----- RESID 255 (V): -8.527 0.350 ----- -2.622 2.962 ----- RESID 256 (T): 0.653 0.164 ----- -0.330 1.499 ----- RESID 257 (I): -1.122 0.135 ----- -1.870 -2.036 ----- RESID 258 (N): -0.198 0.362 ----- -0.386 2.070 ----- RESID 259 (G): -0.721 ----- ----- -0.237 ----- ----- RESID 260 (Y): -0.971 0.573 ----- -0.096 4.001 ----- RESID 261 (T): -3.651 -0.193 ----- -1.670 1.847 ----- RESID 262 (D): -3.855 -0.131 ----- 0.276 -0.739 ----- RESID 263 (N): -6.869 0.039 ----- -0.769 -0.305 ----- RESID 264 (T): 0.201 -0.182 ----- 1.010 0.495 ----- RESID 265 (G): -0.619 ----- ----- 0.147 ----- ----- RESID 266 (S): -1.191 0.113 ----- -1.277 0.312 ----- RESID 268 (G): -4.867 ----- ----- 1.260 ----- ----- RESID 269 (I): -2.364 -0.000 ----- -0.038 1.696 ----- RESID 270 (N): -0.262 -0.007 ----- 1.225 -0.285 ----- RESID 271 (I): -1.305 -0.420 ----- 4.706 -0.711 ----- RESID 272 (P): ----- 0.249 ----- 1.024 -0.998 ----- RESID 273 (L): -2.063 -0.044 ----- 1.929 0.910 ----- RESID 274 (S): -1.121 -0.504 ----- 3.511 ----- ----- RESID 275 (A): 1.532 -0.262 ----- 1.810 -0.821 ----- RESID 276 (Q): 1.151 0.010 ----- 0.731 -0.863 ----- RESID 277 (R): -1.911 -0.230 ----- 3.425 -0.536 ----- RESID 278 (A): -4.279 -0.137 ----- 2.371 -0.618 ----- RESID 279 (K): -1.140 -0.290 ----- 2.727 -0.036 ----- RESID 280 (I): -1.871 0.037 ----- 2.412 0.383 ----- RESID 281 (V): -1.704 -0.279 ----- 2.703 -0.261 ----- RESID 282 (A): -1.085 -0.293 ----- 2.399 0.970 ----- RESID 283 (D): -2.498 -0.175 ----- 2.621 -1.044 ----- RESID 284 (Y): 1.476 -0.239 ----- 3.587 -0.308 ----- RESID 285 (L): -2.859 -0.240 ----- 3.159 -0.450 ----- RESID 286 (V): 0.556 0.462 ----- 2.678 0.102 ----- RESID 287 (A): 2.179 -0.163 ----- 1.451 -1.472 ----- RESID 288 (R): -4.406 -0.054 ----- -2.393 -1.411 ----- RESID 289 (G): -2.871 ----- ----- 0.686 ----- ----- RESID 290 (V): 2.366 -0.470 ----- 1.357 -0.880 ----- RESID 291 (A): -0.218 -0.315 ----- 1.147 -0.828 ----- RESID 292 (G): 1.072 ----- ----- 2.422 ----- ----- RESID 293 (D): -4.090 0.197 ----- -0.064 -2.100 ----- RESID 294 (H): 0.162 -0.096 ----- -0.227 -1.497 ----- RESID 295 (I): -3.585 0.303 ----- -0.376 2.912 ----- RESID 296 (A): 0.258 0.137 ----- -0.967 1.733 ----- RESID 297 (T): -2.947 0.058 ----- -1.800 0.879 ----- RESID 298 (V): 0.423 -0.107 ----- 0.004 1.208 ----- RESID 299 (G): -0.751 ----- ----- 1.027 ----- ----- RESID 300 (L): 1.590 -0.224 ----- -1.029 0.044 ----- RESID 301 (G): -0.853 ----- ----- 1.453 ----- ----- RESID 302 (S): 2.574 -0.316 ----- -0.017 0.766 ----- RESID 303 (V): -3.156 -0.302 ----- -1.155 0.577 ----- RESID 304 (N): -7.428 -0.721 ----- 1.208 -0.905 ----- RESID 305 (P): ----- -0.492 ----- 1.197 -2.203 ----- RESID 306 (I): -0.358 -0.136 ----- -0.144 0.898 ----- RESID 307 (A): 4.103 -0.100 ----- -1.322 3.108 ----- RESID 308 (S): ----- -0.323 ----- 0.181 -0.296 ----- RESID 309 (N): -0.936 -0.031 ----- 1.110 1.301 ----- RESID 310 (A): -0.893 -0.158 ----- 1.518 0.469 ----- RESID 311 (T): -8.757 0.408 ----- -2.115 -0.660 ----- RESID 312 (P): ----- -0.172 ----- 1.026 -0.844 ----- RESID 313 (E): -2.000 -0.236 ----- 3.231 -1.008 ----- RESID 314 (G): 1.895 ----- ----- 2.180 ----- ----- RESID 315 (R): -2.435 -0.139 ----- 4.455 0.197 ----- RESID 316 (A): -7.454 -0.308 ----- 1.910 -0.931 ----- RESID 317 (K): -2.930 -0.233 ----- 1.607 -0.013 ----- RESID 318 (N): -4.620 -0.083 ----- 1.163 -0.565 ----- RESID 319 (R): -4.498 -0.305 ----- 0.148 -0.698 ----- RESID 320 (R): -1.531 0.431 ----- -0.709 0.115 ----- RESID 321 (V): -5.441 1.009 ----- -2.325 2.519 ----- RESID 322 (E): -0.400 0.169 ----- -1.724 1.912 ----- RESID 323 (I): -3.678 0.123 ----- 0.803 0.759 ----- RESID 324 (V): 2.989 0.191 ----- -0.146 2.462 ----- RESID 325 (V): -0.666 -0.249 ----- -0.155 0.863 ----- DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 114 Average Difference: 1.693 +/- 2.449 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 135 Average Difference: 0.069 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.859 ppm Count: 124 Average Difference: -0.775 +/- 1.697 ppm DATA CS_STAT_INFO CB RMS: 2.198 ppm Count: 109 Average Difference: -0.339 +/- 2.181 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.898 -0.521 RESID 197 (Q): CA 55.439 55.439 55.465 -0.027 RESID 197 (Q): CB 29.761 29.761 29.314 0.447 RESID 198 (A): N 127.887 127.887 128.458 -0.571 RESID 198 (A): CA 50.344 50.344 50.598 -0.254 RESID 198 (A): CB 17.659 17.659 19.217 -1.558 RESID 200 (P): HA 4.432 4.432 4.432 -0.000 RESID 200 (P): CA 63.102 63.102 62.649 0.453 RESID 200 (P): CB 32.036 32.036 32.382 -0.346 RESID 201 (G): N 108.979 108.979 107.802 1.177 RESID 201 (G): CA 44.250 44.250 44.938 -0.688 RESID 203 (P): HA 4.416 4.416 4.261 0.155 RESID 203 (P): CA 62.677 62.677 63.379 -0.702 RESID 203 (P): CB 31.706 31.706 32.264 -0.558 RESID 204 (A): N 124.349 124.349 125.167 -0.818 RESID 204 (A): HA 4.306 4.306 4.324 -0.018 RESID 204 (A): CA 52.248 52.248 52.027 0.221 RESID 204 (A): CB 19.019 19.019 18.814 0.205 RESID 205 (S): N 114.233 114.233 114.822 -0.589 RESID 205 (S): HA 4.499 4.499 4.613 -0.114 RESID 205 (S): CA 57.731 57.731 57.913 -0.182 RESID 205 (S): CB 64.400 64.400 64.199 0.201 RESID 206 (G): N 110.371 110.371 109.658 0.713 RESID 206 (G): CA 44.915 44.915 44.578 0.337 RESID 208 (C): N 116.166 116.166 125.160 -8.994 RESID 208 (C): HA 4.685 4.685 4.804 -0.119 RESID 208 (C): CA 54.486 54.486 58.293 -3.807 RESID 208 (C): CB 40.730 40.730 28.170 12.560 RESID 209 (A): N 123.897 123.897 126.959 -3.062 RESID 209 (A): HA 4.120 4.120 4.561 -0.441 RESID 209 (A): CA 53.510 53.510 51.856 1.654 RESID 209 (A): CB 18.828 18.828 20.054 -1.226 RESID 210 (D): N 119.630 119.630 118.652 0.978 RESID 210 (D): HA 4.710 4.710 4.488 0.222 RESID 210 (D): CA 53.293 53.293 54.228 -0.936 RESID 210 (D): CB 39.730 39.730 40.557 -0.827 RESID 211 (L): N 121.167 121.167 122.048 -0.881 RESID 211 (L): HA 4.102 4.102 4.151 -0.049 RESID 211 (L): CA 57.840 57.840 56.104 1.736 RESID 211 (L): CB 42.578 42.578 42.253 0.325 RESID 212 (Q): N 118.389 118.389 119.646 -1.257 RESID 212 (Q): HA 3.827 3.827 4.152 -0.325 RESID 212 (Q): CA 59.127 59.127 56.668 2.459 RESID 212 (Q): CB 28.569 28.569 28.584 -0.015 RESID 213 (S): N 114.847 114.847 114.074 0.773 RESID 213 (S): HA 4.185 4.185 4.363 -0.178 RESID 213 (S): CA 56.081 56.081 58.943 -2.862 RESID 213 (S): CB 63.521 63.521 63.190 0.331 RESID 214 (A): N 125.343 125.343 124.634 0.709 RESID 214 (A): HA 4.254 4.254 4.319 -0.065 RESID 214 (A): CA 54.780 54.780 52.449 2.331 RESID 214 (A): CB 18.584 18.584 18.754 -0.170 RESID 215 (I): N 118.410 118.410 122.083 -3.673 RESID 215 (I): HA 3.705 3.705 3.865 -0.160 RESID 215 (I): CA 64.890 64.890 61.394 3.496 RESID 215 (I): CB 37.135 37.135 36.537 0.598 RESID 216 (N): N 121.431 121.431 120.546 0.885 RESID 216 (N): HA 4.585 4.585 4.578 0.007 RESID 216 (N): CA 55.280 55.280 53.576 1.704 RESID 216 (N): CB 36.702 36.702 38.345 -1.643 RESID 217 (A): N 122.377 122.377 122.705 -0.328 RESID 217 (A): HA 4.246 4.246 4.202 0.044 RESID 217 (A): CA 54.374 54.374 52.997 1.377 RESID 217 (A): CB 18.000 18.000 18.888 -0.888 RESID 218 (V): N 116.094 116.094 119.938 -3.844 RESID 218 (V): HA 3.981 3.981 4.015 -0.034 RESID 218 (V): CA 64.440 64.440 63.187 1.253 RESID 218 (V): CB 32.200 32.200 31.276 0.925 RESID 219 (T): N 109.092 109.092 112.898 -3.806 RESID 219 (T): HA 4.146 4.146 4.374 -0.228 RESID 219 (T): CA 63.510 63.510 62.242 1.268 RESID 219 (T): CB 68.350 68.350 69.316 -0.966 RESID 220 (G): N 110.455 110.455 110.610 -0.155 RESID 220 (G): CA 46.240 46.240 44.483 1.757 RESID 221 (G): N 108.204 108.204 109.371 -1.167 RESID 221 (G): CA 43.540 43.540 44.643 -1.103 RESID 222 (P): HA 4.638 4.638 4.549 0.089 RESID 222 (P): CA 62.390 62.390 62.373 0.017 RESID 222 (P): CB 33.000 33.000 32.434 0.566 RESID 223 (I): N 123.089 123.089 121.280 1.809 RESID 223 (I): HA 4.039 4.039 4.327 -0.288 RESID 223 (I): CA 59.690 59.690 60.496 -0.806 RESID 223 (I): CB 36.510 36.510 37.175 -0.665 RESID 224 (A): N 130.426 130.426 129.536 0.890 RESID 224 (A): HA 4.781 4.781 4.762 0.019 RESID 224 (A): CA 51.779 51.779 51.184 0.595 RESID 224 (A): CB 21.240 21.240 19.760 1.480 RESID 225 (F): N 117.863 117.863 120.025 -2.162 RESID 225 (F): HA 4.700 4.700 4.602 0.098 RESID 225 (F): CA 56.761 56.761 56.960 -0.199 RESID 225 (F): CB 41.967 41.967 40.744 1.223 RESID 226 (G): N 107.033 107.033 109.690 -2.657 RESID 226 (G): CA 44.486 44.486 44.775 -0.289 RESID 228 (D): N 117.058 117.058 121.538 -4.480 RESID 228 (D): HA 4.480 4.480 4.653 -0.173 RESID 228 (D): CA 54.210 54.210 54.156 0.054 RESID 228 (D): CB 40.380 40.380 40.981 -0.601 RESID 229 (G): N 108.171 108.171 109.243 -1.072 RESID 229 (G): CA 45.747 45.747 44.906 0.841 RESID 230 (A): N 123.375 123.375 124.156 -0.781 RESID 230 (A): HA 4.477 4.477 4.794 -0.317 RESID 230 (A): CA 52.924 52.924 51.740 1.184 RESID 230 (A): CB 20.128 20.128 19.192 0.936 RESID 231 (S): N 112.879 112.879 116.165 -3.286 RESID 231 (S): HA 4.697 4.697 4.745 -0.048 RESID 231 (S): CA 57.150 57.150 57.644 -0.494 RESID 231 (S): CB 64.767 64.767 64.511 0.256 RESID 232 (L): N 123.466 123.466 122.833 0.633 RESID 232 (L): HA 3.774 3.774 3.787 -0.013 RESID 232 (L): CA 54.247 54.247 53.779 0.468 RESID 232 (L): CB 42.020 42.020 41.353 0.667 RESID 233 (I): N 118.405 118.405 119.179 -0.774 RESID 233 (I): HA 4.445 4.445 4.555 -0.110 RESID 233 (I): CA 59.967 59.967 59.674 0.293 RESID 233 (I): CB 36.666 36.666 37.967 -1.301 RESID 234 (P): HA 4.175 4.175 4.341 -0.166 RESID 234 (P): CA 66.400 66.400 64.535 1.865 RESID 234 (P): CB 31.590 31.590 31.799 -0.209 RESID 235 (A): N 117.839 117.839 122.441 -4.602 RESID 235 (A): HA 4.161 4.161 4.249 -0.088 RESID 235 (A): CA 54.320 54.320 52.160 2.160 RESID 235 (A): CB 18.644 18.644 18.407 0.237 RESID 236 (A): N 118.179 118.179 121.846 -3.667 RESID 236 (A): HA 4.047 4.047 3.984 0.063 RESID 236 (A): CA 54.030 54.030 51.880 2.150 RESID 236 (A): CB 19.070 19.070 18.236 0.834 RESID 237 (Y): N 116.370 116.370 120.208 -3.838 RESID 237 (Y): HA 3.655 3.655 4.044 -0.389 RESID 237 (Y): CA 62.669 62.669 58.030 4.639 RESID 237 (Y): CB 36.626 36.626 38.350 -1.724 RESID 238 (E): N 117.717 117.717 119.889 -2.172 RESID 238 (E): HA 4.180 4.180 4.153 0.027 RESID 238 (E): CA 59.180 59.180 56.651 2.529 RESID 238 (E): CB 29.000 29.000 29.627 -0.627 RESID 239 (I): N 118.657 118.657 120.221 -1.564 RESID 239 (I): HA 3.542 3.542 3.949 -0.407 RESID 239 (I): CA 65.460 65.460 61.639 3.821 RESID 239 (I): CB 38.600 38.600 37.791 0.808 RESID 240 (L): N 119.111 119.111 122.592 -3.481 RESID 240 (L): HA 3.953 3.953 4.183 -0.230 RESID 240 (L): CA 57.730 57.730 55.840 1.890 RESID 240 (L): CB 41.790 41.790 41.520 0.270 RESID 241 (N): N 121.146 121.146 118.820 2.326 RESID 241 (N): HA 4.400 4.400 4.782 -0.382 RESID 241 (N): CA 56.200 56.200 54.308 1.892 RESID 241 (N): CB 36.750 36.750 38.848 -2.098 RESID 242 (R): N 120.168 120.168 120.734 -0.566 RESID 242 (R): HA 4.274 4.274 4.387 -0.113 RESID 242 (R): CA 59.280 59.280 56.083 3.197 RESID 242 (R): CB 31.240 31.240 30.226 1.014 RESID 243 (V): N 121.717 121.717 121.705 0.012 RESID 243 (V): HA 3.365 3.365 3.782 -0.417 RESID 243 (V): CA 67.490 67.490 63.359 4.131 RESID 243 (V): CB 31.104 31.104 31.762 -0.658 RESID 244 (A): N 120.953 120.953 123.515 -2.562 RESID 244 (A): HA 3.797 3.797 4.110 -0.313 RESID 244 (A): CA 55.500 55.500 53.141 2.360 RESID 244 (A): CB 17.992 17.992 18.835 -0.843 RESID 245 (D): N 116.527 116.527 120.447 -3.920 RESID 245 (D): HA 4.364 4.364 4.421 -0.057 RESID 245 (D): CA 57.840 57.840 54.452 3.388 RESID 245 (D): CB 40.200 40.200 41.314 -1.114 RESID 246 (K): N 119.099 119.099 120.309 -1.210 RESID 246 (K): HA 4.098 4.098 4.369 -0.271 RESID 246 (K): CA 58.100 58.100 56.249 1.851 RESID 246 (K): CB 31.389 31.389 32.160 -0.771 RESID 247 (L): N 117.724 117.724 122.271 -4.547 RESID 247 (L): HA 3.932 3.932 4.327 -0.395 RESID 247 (L): CA 57.450 57.450 55.370 2.080 RESID 247 (L): CB 41.200 41.200 41.680 -0.480 RESID 248 (K): N 118.214 118.214 121.010 -2.796 RESID 248 (K): HA 3.912 3.912 4.157 -0.245 RESID 248 (K): CA 59.130 59.130 56.860 2.270 RESID 248 (K): CB 32.180 32.180 32.327 -0.147 RESID 249 (A): N 118.186 118.186 123.591 -5.405 RESID 249 (A): HA 4.288 4.288 4.314 -0.026 RESID 249 (A): CA 52.800 52.800 52.012 0.788 RESID 249 (A): CB 18.728 18.728 19.111 -0.383 RESID 250 (C): N 116.796 116.796 121.457 -4.661 RESID 250 (C): HA 5.141 5.141 4.848 0.293 RESID 250 (C): CA 52.688 52.688 56.589 -3.901 RESID 250 (C): CB 41.797 41.797 27.656 14.141 RESID 251 (P): HA 4.375 4.375 4.626 -0.251 RESID 251 (P): CA 64.520 64.520 63.717 0.803 RESID 251 (P): CB 31.680 31.680 31.706 -0.026 RESID 252 (D): N 115.318 115.318 120.550 -5.232 RESID 252 (D): HA 4.776 4.776 4.739 0.037 RESID 252 (D): CA 54.470 54.470 53.632 0.839 RESID 252 (D): CB 40.969 40.969 40.811 0.158 RESID 253 (A): N 123.618 123.618 123.402 0.216 RESID 253 (A): HA 4.262 4.262 4.546 -0.284 RESID 253 (A): CA 52.758 52.758 51.841 0.917 RESID 253 (A): CB 19.378 19.378 19.653 -0.275 RESID 254 (R): N 121.112 121.112 121.293 -0.181 RESID 254 (R): HA 5.067 5.067 4.869 0.198 RESID 254 (R): CA 54.238 54.238 55.663 -1.425 RESID 254 (R): CB 32.184 32.184 30.849 1.335 RESID 255 (V): N 114.641 114.641 122.574 -7.933 RESID 255 (V): HA 5.165 5.165 4.817 0.348 RESID 255 (V): CA 58.824 58.824 61.387 -2.563 RESID 255 (V): CB 35.870 35.870 33.597 2.273 RESID 256 (T): N 123.180 123.180 122.439 0.741 RESID 256 (T): HA 4.858 4.858 4.707 0.151 RESID 256 (T): CA 61.924 61.924 61.979 -0.055 RESID 256 (T): CB 70.417 70.417 69.240 1.177 RESID 257 (I): N 127.385 127.385 128.467 -1.082 RESID 257 (I): HA 4.530 4.530 4.411 0.119 RESID 257 (I): CA 58.711 58.711 60.336 -1.625 RESID 257 (I): CB 36.400 36.400 38.366 -1.966 RESID 258 (N): N 125.798 125.798 126.294 -0.496 RESID 258 (N): HA 5.490 5.490 5.214 0.276 RESID 258 (N): CA 51.600 51.600 52.154 -0.554 RESID 258 (N): CB 41.320 41.320 39.342 1.978 RESID 259 (G): N 109.882 109.882 110.913 -1.031 RESID 259 (G): CA 44.130 44.130 44.584 -0.454 RESID 260 (Y): N 118.593 118.593 121.995 -3.402 RESID 260 (Y): HA 5.542 5.542 4.861 0.681 RESID 260 (Y): CA 57.140 57.140 57.429 -0.289 RESID 260 (Y): CB 44.718 44.718 41.264 3.454 RESID 261 (T): N 112.242 112.242 118.289 -6.047 RESID 261 (T): HA 4.328 4.328 4.394 -0.066 RESID 261 (T): CA 59.720 59.720 61.236 -1.516 RESID 261 (T): CB 71.480 71.480 69.992 1.488 RESID 262 (D): N 117.333 117.333 120.350 -3.017 RESID 262 (D): HA 4.711 4.711 4.734 -0.023 RESID 262 (D): CA 54.083 54.083 53.760 0.323 RESID 262 (D): CB 41.565 41.565 42.159 -0.594 RESID 263 (N): N 113.654 113.654 121.179 -7.525 RESID 263 (N): HA 4.784 4.784 4.644 0.140 RESID 263 (N): CA 52.209 52.209 53.082 -0.873 RESID 263 (N): CB 38.150 38.150 38.498 -0.348 RESID 264 (T): N 114.460 114.460 117.101 -2.641 RESID 264 (T): HA 4.093 4.093 4.329 -0.236 RESID 264 (T): CA 63.363 63.363 62.922 0.441 RESID 264 (T): CB 69.800 69.800 69.050 0.750 RESID 265 (G): N 109.094 109.094 110.862 -1.768 RESID 265 (G): CA 44.469 44.469 45.003 -0.534 RESID 266 (S): N 114.686 114.686 114.403 0.283 RESID 266 (S): HA 4.630 4.630 4.602 0.028 RESID 266 (S): CA 57.020 57.020 57.450 -0.430 RESID 266 (S): CB 64.340 64.340 64.653 -0.314 RESID 268 (G): N 104.851 104.851 109.188 -4.337 RESID 268 (G): CA 46.240 46.240 45.052 1.188 RESID 269 (I): N 118.487 118.487 120.837 -2.350 RESID 269 (I): HA 4.216 4.216 4.158 0.058 RESID 269 (I): CA 61.600 61.600 60.946 0.654 RESID 269 (I): CB 38.620 38.620 38.192 0.428 RESID 270 (N): N 120.261 120.261 119.912 0.349 RESID 270 (N): HA 4.542 4.542 4.521 0.021 RESID 270 (N): CA 55.530 55.530 54.059 1.471 RESID 270 (N): CB 38.270 38.270 38.174 0.096 RESID 271 (I): N 120.387 120.387 122.195 -1.808 RESID 271 (I): HA 3.594 3.594 4.088 -0.494 RESID 271 (I): CA 67.425 67.425 62.755 4.670 RESID 271 (I): CB 35.160 35.160 36.045 -0.885 RESID 272 (P): HA 4.455 4.455 4.221 0.234 RESID 272 (P): CA 65.930 65.930 64.993 0.937 RESID 272 (P): CB 30.300 30.300 31.481 -1.181 RESID 273 (L): N 119.501 119.501 121.150 -1.649 RESID 273 (L): HA 4.178 4.178 4.313 -0.135 RESID 273 (L): CA 58.310 58.310 55.884 2.426 RESID 273 (L): CB 42.370 42.370 41.838 0.532 RESID 274 (S): N 115.306 115.306 116.064 -0.758 RESID 274 (S): HA 3.759 3.759 4.314 -0.555 RESID 274 (S): CA 62.066 62.066 58.475 3.591 RESID 275 (A): N 127.532 127.532 125.602 1.930 RESID 275 (A): HA 3.858 3.858 4.193 -0.335 RESID 275 (A): CA 54.780 54.780 52.605 2.175 RESID 275 (A): CB 17.477 17.477 18.216 -0.739 RESID 276 (Q): N 120.144 120.144 120.057 0.087 RESID 276 (Q): HA 4.072 4.072 4.211 -0.139 RESID 276 (Q): CA 58.534 58.534 57.821 0.713 RESID 276 (Q): CB 27.601 27.601 28.433 -0.832 RESID 277 (R): N 118.459 118.459 119.663 -1.204 RESID 277 (R): HA 3.854 3.854 4.114 -0.261 RESID 277 (R): CA 60.070 60.070 56.523 3.547 RESID 277 (R): CB 28.708 28.708 29.627 -0.919 RESID 278 (A): N 119.120 119.120 124.409 -5.289 RESID 278 (A): HA 3.986 3.986 4.129 -0.143 RESID 278 (A): CA 55.013 55.013 53.657 1.357 RESID 278 (A): CB 18.092 18.092 18.587 -0.495 RESID 279 (K): N 119.187 119.187 120.278 -1.091 RESID 279 (K): HA 3.962 3.962 4.249 -0.287 RESID 279 (K): CA 59.201 59.201 57.912 1.289 RESID 279 (K): CB 32.410 32.410 32.185 0.225 RESID 280 (I): N 118.993 118.993 121.627 -2.634 RESID 280 (I): HA 3.961 3.961 3.975 -0.014 RESID 280 (I): CA 65.018 65.018 62.351 2.667 RESID 280 (I): CB 38.270 38.270 37.936 0.334 RESID 281 (V): N 119.358 119.358 121.540 -2.182 RESID 281 (V): HA 3.618 3.618 3.960 -0.342 RESID 281 (V): CA 66.677 66.677 64.706 1.971 RESID 281 (V): CB 31.316 31.316 31.337 -0.021 RESID 282 (A): N 123.408 123.408 123.255 0.153 RESID 282 (A): HA 3.852 3.852 4.095 -0.243 RESID 282 (A): CA 56.070 56.070 53.695 2.375 RESID 282 (A): CB 19.535 19.535 18.706 0.829 RESID 283 (D): N 116.302 116.302 118.855 -2.553 RESID 283 (D): HA 4.278 4.278 4.531 -0.253 RESID 283 (D): CA 57.020 57.020 54.804 2.216 RESID 283 (D): CB 39.683 39.683 40.993 -1.310 RESID 284 (Y): N 122.837 122.837 121.251 1.586 RESID 284 (Y): HA 4.175 4.175 4.373 -0.198 RESID 284 (Y): CA 62.410 62.410 58.284 4.126 RESID 284 (Y): CB 38.390 38.390 38.515 -0.125 RESID 285 (L): N 117.871 117.871 119.860 -1.989 RESID 285 (L): HA 3.825 3.825 4.170 -0.345 RESID 285 (L): CA 58.334 58.334 55.291 3.043 RESID 285 (L): CB 41.080 41.080 41.515 -0.435 RESID 286 (V): N 121.020 121.020 120.392 0.628 RESID 286 (V): HA 4.365 4.365 3.915 0.450 RESID 286 (V): CA 65.290 65.290 62.992 2.298 RESID 286 (V): CB 31.830 31.830 31.471 0.359 RESID 287 (A): N 125.605 125.605 123.089 2.516 RESID 287 (A): HA 4.097 4.097 4.324 -0.227 RESID 287 (A): CA 54.656 54.656 52.995 1.661 RESID 287 (A): CB 16.985 16.985 18.458 -1.473 RESID 288 (R): N 114.868 114.868 119.416 -4.548 RESID 288 (R): HA 4.187 4.187 4.251 -0.064 RESID 288 (R): CA 53.510 53.510 55.598 -2.088 RESID 288 (R): CB 28.900 28.900 30.425 -1.526 RESID 289 (G): N 105.902 105.902 110.057 -4.155 RESID 289 (G): CA 45.170 45.170 44.582 0.588 RESID 290 (V): N 123.863 123.863 121.718 2.145 RESID 290 (V): HA 3.670 3.670 4.388 -0.718 RESID 290 (V): CA 62.978 62.978 60.431 2.547 RESID 290 (V): CB 31.240 31.240 32.644 -1.404 RESID 291 (A): N 130.779 130.779 130.082 0.697 RESID 291 (A): HA 4.113 4.113 4.466 -0.353 RESID 291 (A): CA 52.807 52.807 51.721 1.086 RESID 291 (A): CB 18.490 18.490 19.075 -0.585 RESID 292 (G): N 112.046 112.046 111.213 0.833 RESID 292 (G): CA 47.561 47.561 45.446 2.115 RESID 293 (D): N 115.754 115.754 119.269 -3.515 RESID 293 (D): HA 4.658 4.658 4.648 0.010 RESID 293 (D): CA 54.210 54.210 53.891 0.319 RESID 293 (D): CB 38.751 38.751 40.820 -2.069 RESID 294 (H): N 117.998 117.998 117.556 0.442 RESID 294 (H): HA 4.639 4.639 4.686 -0.047 RESID 294 (H): CA 55.295 55.295 55.961 -0.666 RESID 294 (H): CB 28.190 28.190 30.598 -2.408 RESID 295 (I): N 118.649 118.649 122.275 -3.626 RESID 295 (I): HA 4.813 4.813 4.581 0.232 RESID 295 (I): CA 60.300 60.300 60.479 -0.179 RESID 295 (I): CB 41.260 41.260 38.668 2.592 RESID 296 (A): N 130.487 130.487 129.828 0.659 RESID 296 (A): HA 4.886 4.886 4.787 0.099 RESID 296 (A): CA 50.340 50.340 51.460 -1.120 RESID 296 (A): CB 21.650 21.650 19.610 2.040 RESID 297 (T): N 113.543 113.543 117.015 -3.472 RESID 297 (T): HA 5.045 5.045 4.952 0.093 RESID 297 (T): CA 60.060 60.060 61.579 -1.519 RESID 297 (T): CB 70.543 70.543 69.590 0.953 RESID 298 (V): N 124.654 124.654 124.183 0.471 RESID 298 (V): HA 4.196 4.196 4.358 -0.162 RESID 298 (V): CA 61.710 61.710 61.521 0.189 RESID 298 (V): CB 35.340 35.340 34.436 0.904 RESID 299 (G): N 113.806 113.806 114.093 -0.287 RESID 299 (G): CA 45.590 45.590 44.504 1.086 RESID 300 (L): N 125.413 125.413 123.844 1.569 RESID 300 (L): HA 4.329 4.329 4.588 -0.259 RESID 300 (L): CA 54.210 54.210 55.410 -1.200 RESID 300 (L): CB 41.790 41.790 41.901 -0.111 RESID 301 (G): N 108.917 108.917 109.675 -0.758 RESID 301 (G): CA 46.197 46.197 44.644 1.554 RESID 302 (S): N 120.406 120.406 116.348 4.058 RESID 302 (S): HA 4.658 4.658 4.219 0.439 RESID 302 (S): CA 58.025 58.025 57.926 0.099 RESID 302 (S): CB 64.348 64.348 62.839 1.509 RESID 303 (V): N 118.119 118.119 122.838 -4.719 RESID 303 (V): HA 4.132 4.132 4.445 -0.313 RESID 303 (V): CA 61.480 61.480 62.183 -0.703 RESID 303 (V): CB 32.500 32.500 32.058 0.442 RESID 304 (N): N 114.780 114.780 121.281 -6.501 RESID 304 (N): HA 4.350 4.350 5.181 -0.831 RESID 304 (N): CA 53.230 53.230 51.651 1.579 RESID 304 (N): CB 38.390 38.390 38.796 -0.406 RESID 305 (P): HA 4.336 4.336 4.926 -0.590 RESID 305 (P): CA 63.910 63.910 62.791 1.119 RESID 305 (P): CB 30.701 30.701 32.577 -1.876 RESID 306 (I): N 116.453 116.453 117.880 -1.427 RESID 306 (I): HA 4.256 4.256 4.784 -0.528 RESID 306 (I): CA 60.890 60.890 61.051 -0.161 RESID 306 (I): CB 39.000 39.000 38.477 0.523 RESID 307 (A): N 127.341 127.341 123.610 3.731 RESID 307 (A): HA 4.542 4.542 4.607 -0.065 RESID 307 (A): CA 49.907 49.907 51.618 -1.711 RESID 307 (A): CB 23.023 23.023 19.892 3.131 RESID 308 (S): HA 4.251 4.251 4.632 -0.381 RESID 308 (S): CA 57.980 57.980 57.074 0.906 RESID 308 (S): CB 63.478 63.478 63.911 -0.433 RESID 309 (N): N 123.646 123.646 126.145 -2.499 RESID 309 (N): HA 4.784 4.784 4.785 -0.001 RESID 309 (N): CA 54.492 54.492 53.226 1.266 RESID 309 (N): CB 39.560 39.560 37.995 1.565 RESID 310 (A): N 122.194 122.194 123.526 -1.332 RESID 310 (A): HA 4.245 4.245 4.425 -0.180 RESID 310 (A): CA 53.563 53.563 52.260 1.304 RESID 310 (A): CB 19.267 19.267 18.668 0.599 RESID 311 (T): N 105.411 105.411 112.949 -7.538 RESID 311 (T): HA 5.040 5.040 4.591 0.449 RESID 311 (T): CA 57.064 57.064 58.611 -1.547 RESID 311 (T): CB 69.800 69.800 71.027 -1.227 RESID 312 (P): HA 4.142 4.142 4.371 -0.229 RESID 312 (P): CA 65.230 65.230 63.997 1.233 RESID 312 (P): CB 31.320 31.320 32.120 -0.800 RESID 313 (E): N 118.377 118.377 120.562 -2.185 RESID 313 (E): HA 4.066 4.066 4.304 -0.238 RESID 313 (E): CA 59.720 59.720 56.462 3.258 RESID 313 (E): CB 28.430 28.430 29.352 -0.922 RESID 314 (G): N 111.905 111.905 110.176 1.729 RESID 314 (G): CA 46.818 46.818 44.810 2.008 RESID 315 (R): N 119.012 119.012 121.689 -2.677 RESID 315 (R): HA 4.048 4.048 4.196 -0.148 RESID 315 (R): CA 60.601 60.601 56.248 4.353 RESID 315 (R): CB 30.600 30.600 30.436 0.165 RESID 316 (A): N 116.527 116.527 123.690 -7.163 RESID 316 (A): HA 3.950 3.950 4.328 -0.378 RESID 316 (A): CA 54.564 54.564 52.740 1.824 RESID 316 (A): CB 17.895 17.895 18.798 -0.903 RESID 317 (K): N 117.255 117.255 120.093 -2.838 RESID 317 (K): HA 4.038 4.038 4.364 -0.326 RESID 317 (K): CA 57.621 57.621 56.060 1.561 RESID 317 (K): CB 32.510 32.510 32.348 0.162 RESID 318 (N): N 114.158 114.158 118.804 -4.646 RESID 318 (N): HA 4.566 4.566 4.848 -0.282 RESID 318 (N): CA 54.640 54.640 53.628 1.012 RESID 318 (N): CB 37.809 37.809 38.567 -0.758 RESID 319 (R): N 118.146 118.146 122.657 -4.511 RESID 319 (R): HA 4.210 4.210 4.535 -0.325 RESID 319 (R): CA 56.000 56.000 55.861 0.139 RESID 319 (R): CB 29.168 29.168 29.705 -0.537 RESID 320 (R): N 121.512 121.512 123.183 -1.671 RESID 320 (R): HA 5.519 5.519 5.123 0.396 RESID 320 (R): CA 54.560 54.560 55.192 -0.632 RESID 320 (R): CB 32.000 32.000 31.861 0.139 RESID 321 (V): N 116.321 116.321 121.576 -5.255 RESID 321 (V): HA 5.637 5.637 4.510 1.127 RESID 321 (V): CA 59.400 59.400 61.709 -2.309 RESID 321 (V): CB 36.540 36.540 34.028 2.512 RESID 322 (E): N 123.621 123.621 124.707 -1.086 RESID 322 (E): HA 5.040 5.040 4.773 0.267 RESID 322 (E): CA 54.600 54.600 56.259 -1.659 RESID 322 (E): CB 33.174 33.174 31.409 1.765 RESID 323 (I): N 121.679 121.679 124.344 -2.665 RESID 323 (I): HA 4.466 4.466 4.506 -0.040 RESID 323 (I): CA 61.390 61.390 60.659 0.731 RESID 323 (I): CB 38.970 38.970 38.461 0.510 RESID 324 (V): N 130.199 130.199 126.840 3.359 RESID 324 (V): HA 4.719 4.719 4.670 0.049 RESID 324 (V): CA 61.240 61.240 61.069 0.171 RESID 324 (V): CB 34.700 34.700 32.617 2.083 RESID 325 (V): N 126.689 126.689 127.166 -0.477 RESID 325 (V): HA 4.303 4.303 4.404 -0.101 RESID 325 (V): CA 61.926 61.926 62.004 -0.078 RESID 325 (V): CB 32.650 32.650 32.018 0.632 N HA C CA CB H RESID 198 (A): -0.571 ----- ----- -0.254 -1.558 ----- RESID 200 (P): ----- -0.000 ----- 0.453 -0.346 ----- RESID 201 (G): 1.177 ----- ----- -0.688 ----- ----- RESID 203 (P): ----- 0.155 ----- -0.702 -0.558 ----- RESID 204 (A): -0.818 -0.018 ----- 0.221 0.205 ----- RESID 205 (S): -0.589 -0.114 ----- -0.182 0.201 ----- RESID 206 (G): 0.713 ----- ----- 0.337 ----- ----- RESID 208 (C): -8.994 -0.119 ----- -3.807 12.560 ----- RESID 209 (A): -3.062 -0.441 ----- 1.654 -1.226 ----- RESID 210 (D): 0.978 0.222 ----- -0.936 -0.827 ----- RESID 211 (L): -0.881 -0.049 ----- 1.736 0.325 ----- RESID 212 (Q): -1.257 -0.325 ----- 2.459 -0.015 ----- RESID 213 (S): 0.773 -0.178 ----- -2.862 0.331 ----- RESID 214 (A): 0.709 -0.065 ----- 2.331 -0.170 ----- RESID 215 (I): -3.673 -0.160 ----- 3.496 0.598 ----- RESID 216 (N): 0.885 0.007 ----- 1.704 -1.643 ----- RESID 217 (A): -0.328 0.044 ----- 1.377 -0.888 ----- RESID 218 (V): -3.844 -0.034 ----- 1.253 0.925 ----- RESID 219 (T): -3.806 -0.228 ----- 1.268 -0.966 ----- RESID 220 (G): -0.155 ----- ----- 1.757 ----- ----- RESID 221 (G): -1.167 ----- ----- -1.103 ----- ----- RESID 222 (P): ----- 0.089 ----- 0.017 0.566 ----- RESID 223 (I): 1.809 -0.288 ----- -0.806 -0.665 ----- RESID 224 (A): 0.890 0.019 ----- 0.595 1.480 ----- RESID 225 (F): -2.162 0.098 ----- -0.199 1.223 ----- RESID 226 (G): -2.657 ----- ----- -0.289 ----- ----- RESID 228 (D): -4.480 -0.173 ----- 0.054 -0.601 ----- RESID 229 (G): -1.072 ----- ----- 0.841 ----- ----- RESID 230 (A): -0.781 -0.317 ----- 1.184 0.936 ----- RESID 231 (S): -3.286 -0.048 ----- -0.494 0.256 ----- RESID 232 (L): 0.633 -0.013 ----- 0.468 0.667 ----- RESID 233 (I): -0.774 -0.110 ----- 0.293 -1.301 ----- RESID 234 (P): ----- -0.166 ----- 1.865 -0.209 ----- RESID 235 (A): -4.602 -0.088 ----- 2.160 0.237 ----- RESID 236 (A): -3.667 0.063 ----- 2.150 0.834 ----- RESID 237 (Y): -3.838 -0.389 ----- 4.639 -1.724 ----- RESID 238 (E): -2.172 0.027 ----- 2.529 -0.627 ----- RESID 239 (I): -1.564 -0.407 ----- 3.821 0.808 ----- RESID 240 (L): -3.481 -0.230 ----- 1.890 0.270 ----- RESID 241 (N): 2.326 -0.382 ----- 1.892 -2.098 ----- RESID 242 (R): -0.566 -0.113 ----- 3.197 1.014 ----- RESID 243 (V): 0.012 -0.417 ----- 4.131 -0.658 ----- RESID 244 (A): -2.562 -0.313 ----- 2.360 -0.843 ----- RESID 245 (D): -3.920 -0.057 ----- 3.388 -1.114 ----- RESID 246 (K): -1.210 -0.271 ----- 1.851 -0.771 ----- RESID 247 (L): -4.547 -0.395 ----- 2.080 -0.480 ----- RESID 248 (K): -2.796 -0.245 ----- 2.270 -0.147 ----- RESID 249 (A): -5.405 -0.026 ----- 0.788 -0.383 ----- RESID 250 (C): -4.661 0.293 ----- -3.901 14.141 ----- RESID 251 (P): ----- -0.251 ----- 0.803 -0.026 ----- RESID 252 (D): -5.232 0.037 ----- 0.839 0.158 ----- RESID 253 (A): 0.216 -0.284 ----- 0.917 -0.275 ----- RESID 254 (R): -0.181 0.198 ----- -1.425 1.335 ----- RESID 255 (V): -7.933 0.348 ----- -2.563 2.273 ----- RESID 256 (T): 0.741 0.151 ----- -0.055 1.177 ----- RESID 257 (I): -1.082 0.119 ----- -1.625 -1.966 ----- RESID 258 (N): -0.496 0.276 ----- -0.554 1.978 ----- RESID 259 (G): -1.031 ----- ----- -0.454 ----- ----- RESID 260 (Y): -3.402 0.681 ----- -0.289 3.454 ----- RESID 261 (T): -6.047 -0.066 ----- -1.516 1.488 ----- RESID 262 (D): -3.017 -0.023 ----- 0.323 -0.594 ----- RESID 263 (N): -7.525 0.140 ----- -0.873 -0.348 ----- RESID 264 (T): -2.641 -0.236 ----- 0.441 0.750 ----- RESID 265 (G): -1.768 ----- ----- -0.534 ----- ----- RESID 266 (S): 0.283 0.028 ----- -0.430 -0.314 ----- RESID 268 (G): -4.337 ----- ----- 1.188 ----- ----- RESID 269 (I): -2.350 0.058 ----- 0.654 0.428 ----- RESID 270 (N): 0.349 0.021 ----- 1.471 0.096 ----- RESID 271 (I): -1.808 -0.494 ----- 4.670 -0.885 ----- RESID 272 (P): ----- 0.234 ----- 0.937 -1.181 ----- RESID 273 (L): -1.649 -0.135 ----- 2.426 0.532 ----- RESID 274 (S): -0.758 -0.555 ----- 3.591 ----- ----- RESID 275 (A): 1.930 -0.335 ----- 2.175 -0.739 ----- RESID 276 (Q): 0.087 -0.139 ----- 0.713 -0.832 ----- RESID 277 (R): -1.204 -0.261 ----- 3.547 -0.919 ----- RESID 278 (A): -5.289 -0.143 ----- 1.357 -0.495 ----- RESID 279 (K): -1.091 -0.287 ----- 1.289 0.225 ----- RESID 280 (I): -2.634 -0.014 ----- 2.667 0.334 ----- RESID 281 (V): -2.182 -0.342 ----- 1.971 -0.021 ----- RESID 282 (A): 0.153 -0.243 ----- 2.375 0.829 ----- RESID 283 (D): -2.553 -0.253 ----- 2.216 -1.310 ----- RESID 284 (Y): 1.586 -0.198 ----- 4.126 -0.125 ----- RESID 285 (L): -1.989 -0.345 ----- 3.043 -0.435 ----- RESID 286 (V): 0.628 0.450 ----- 2.298 0.359 ----- RESID 287 (A): 2.516 -0.227 ----- 1.661 -1.473 ----- RESID 288 (R): -4.548 -0.064 ----- -2.088 -1.526 ----- RESID 289 (G): -4.155 ----- ----- 0.588 ----- ----- RESID 290 (V): 2.145 -0.718 ----- 2.547 -1.404 ----- RESID 291 (A): 0.697 -0.353 ----- 1.086 -0.585 ----- RESID 292 (G): 0.833 ----- ----- 2.115 ----- ----- RESID 293 (D): -3.515 0.010 ----- 0.319 -2.069 ----- RESID 294 (H): 0.442 -0.047 ----- -0.666 -2.408 ----- RESID 295 (I): -3.626 0.232 ----- -0.179 2.592 ----- RESID 296 (A): 0.659 0.099 ----- -1.120 2.040 ----- RESID 297 (T): -3.472 0.093 ----- -1.519 0.953 ----- RESID 298 (V): 0.471 -0.162 ----- 0.189 0.904 ----- RESID 299 (G): -0.287 ----- ----- 1.086 ----- ----- RESID 300 (L): 1.569 -0.259 ----- -1.200 -0.111 ----- RESID 301 (G): -0.758 ----- ----- 1.554 ----- ----- RESID 302 (S): 4.058 0.439 ----- 0.099 1.509 ----- RESID 303 (V): -4.719 -0.313 ----- -0.703 0.442 ----- RESID 304 (N): -6.501 -0.831 ----- 1.579 -0.406 ----- RESID 305 (P): ----- -0.590 ----- 1.119 -1.876 ----- RESID 306 (I): -1.427 -0.528 ----- -0.161 0.523 ----- RESID 307 (A): 3.731 -0.065 ----- -1.711 3.131 ----- RESID 308 (S): ----- -0.381 ----- 0.906 -0.433 ----- RESID 309 (N): -2.499 -0.001 ----- 1.266 1.565 ----- RESID 310 (A): -1.332 -0.180 ----- 1.304 0.599 ----- RESID 311 (T): -7.538 0.449 ----- -1.547 -1.227 ----- RESID 312 (P): ----- -0.229 ----- 1.233 -0.800 ----- RESID 313 (E): -2.185 -0.238 ----- 3.258 -0.922 ----- RESID 314 (G): 1.729 ----- ----- 2.008 ----- ----- RESID 315 (R): -2.677 -0.148 ----- 4.353 0.165 ----- RESID 316 (A): -7.163 -0.378 ----- 1.824 -0.903 ----- RESID 317 (K): -2.838 -0.326 ----- 1.561 0.162 ----- RESID 318 (N): -4.646 -0.282 ----- 1.012 -0.758 ----- RESID 319 (R): -4.511 -0.325 ----- 0.139 -0.537 ----- RESID 320 (R): -1.671 0.396 ----- -0.632 0.139 ----- RESID 321 (V): -5.255 1.127 ----- -2.309 2.512 ----- RESID 322 (E): -1.086 0.267 ----- -1.659 1.765 ----- RESID 323 (I): -2.665 -0.040 ----- 0.731 0.510 ----- RESID 324 (V): 3.359 0.049 ----- 0.171 2.083 ----- RESID 325 (V): -0.477 -0.101 ----- -0.078 0.632 ----- DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 114 Average Difference: 1.737 +/- 2.582 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 135 Average Difference: 0.082 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.878 ppm Count: 124 Average Difference: -0.823 +/- 1.695 ppm DATA CS_STAT_INFO CB RMS: 2.137 ppm Count: 109 Average Difference: -0.256 +/- 2.131 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.955 -0.578 RESID 197 (Q): CA 55.439 55.439 55.116 0.323 RESID 197 (Q): CB 29.761 29.761 30.939 -1.178 RESID 198 (A): N 127.887 127.887 128.152 -0.265 RESID 198 (A): CA 50.344 50.344 50.880 -0.536 RESID 198 (A): CB 17.659 17.659 18.767 -1.108 RESID 200 (P): HA 4.432 4.432 4.455 -0.023 RESID 200 (P): CA 63.102 63.102 62.666 0.436 RESID 200 (P): CB 32.036 32.036 32.289 -0.253 RESID 201 (G): N 108.979 108.979 108.387 0.592 RESID 201 (G): CA 44.250 44.250 44.325 -0.075 RESID 203 (P): HA 4.416 4.416 4.298 0.118 RESID 203 (P): CA 62.677 62.677 63.122 -0.445 RESID 203 (P): CB 31.706 31.706 31.791 -0.085 RESID 204 (A): N 124.349 124.349 124.412 -0.063 RESID 204 (A): HA 4.306 4.306 4.155 0.151 RESID 204 (A): CA 52.248 52.248 51.980 0.268 RESID 204 (A): CB 19.019 19.019 18.235 0.784 RESID 205 (S): N 114.233 114.233 117.725 -3.492 RESID 205 (S): HA 4.499 4.499 4.500 -0.001 RESID 205 (S): CA 57.731 57.731 58.159 -0.428 RESID 205 (S): CB 64.400 64.400 63.546 0.854 RESID 206 (G): N 110.371 110.371 113.731 -3.360 RESID 206 (G): CA 44.915 44.915 44.029 0.886 RESID 208 (C): N 116.166 116.166 121.113 -4.947 RESID 208 (C): HA 4.685 4.685 4.667 0.018 RESID 208 (C): CA 54.486 54.486 58.444 -3.958 RESID 208 (C): CB 40.730 40.730 27.252 13.478 RESID 209 (A): N 123.897 123.897 125.654 -1.757 RESID 209 (A): HA 4.120 4.120 4.714 -0.594 RESID 209 (A): CA 53.510 53.510 52.229 1.281 RESID 209 (A): CB 18.828 18.828 19.262 -0.435 RESID 210 (D): N 119.630 119.630 120.321 -0.691 RESID 210 (D): HA 4.710 4.710 4.738 -0.028 RESID 210 (D): CA 53.293 53.293 53.719 -0.426 RESID 210 (D): CB 39.730 39.730 41.449 -1.719 RESID 211 (L): N 121.167 121.167 123.119 -1.952 RESID 211 (L): HA 4.102 4.102 4.314 -0.212 RESID 211 (L): CA 57.840 57.840 56.043 1.797 RESID 211 (L): CB 42.578 42.578 41.908 0.670 RESID 212 (Q): N 118.389 118.389 119.693 -1.304 RESID 212 (Q): HA 3.827 3.827 4.202 -0.375 RESID 212 (Q): CA 59.127 59.127 56.544 2.583 RESID 212 (Q): CB 28.569 28.569 28.733 -0.164 RESID 213 (S): N 114.847 114.847 114.199 0.648 RESID 213 (S): HA 4.185 4.185 4.353 -0.168 RESID 213 (S): CA 56.081 56.081 58.941 -2.860 RESID 213 (S): CB 63.521 63.521 63.162 0.359 RESID 214 (A): N 125.343 125.343 124.693 0.650 RESID 214 (A): HA 4.254 4.254 4.296 -0.042 RESID 214 (A): CA 54.780 54.780 52.392 2.388 RESID 214 (A): CB 18.584 18.584 18.760 -0.176 RESID 215 (I): N 118.410 118.410 120.779 -2.369 RESID 215 (I): HA 3.705 3.705 3.838 -0.133 RESID 215 (I): CA 64.890 64.890 60.732 4.158 RESID 215 (I): CB 37.135 37.135 36.804 0.331 RESID 216 (N): N 121.431 121.431 120.877 0.554 RESID 216 (N): HA 4.585 4.585 4.590 -0.005 RESID 216 (N): CA 55.280 55.280 53.669 1.611 RESID 216 (N): CB 36.702 36.702 38.386 -1.684 RESID 217 (A): N 122.377 122.377 122.889 -0.512 RESID 217 (A): HA 4.246 4.246 4.210 0.036 RESID 217 (A): CA 54.374 54.374 53.480 0.894 RESID 217 (A): CB 18.000 18.000 18.750 -0.750 RESID 218 (V): N 116.094 116.094 120.192 -4.098 RESID 218 (V): HA 3.981 3.981 3.930 0.051 RESID 218 (V): CA 64.440 64.440 63.343 1.097 RESID 218 (V): CB 32.200 32.200 31.596 0.604 RESID 219 (T): N 109.092 109.092 113.708 -4.616 RESID 219 (T): HA 4.146 4.146 4.230 -0.084 RESID 219 (T): CA 63.510 63.510 62.627 0.883 RESID 219 (T): CB 68.350 68.350 69.122 -0.772 RESID 220 (G): N 110.455 110.455 110.035 0.420 RESID 220 (G): CA 46.240 46.240 44.600 1.640 RESID 221 (G): N 108.204 108.204 107.577 0.627 RESID 221 (G): CA 43.540 43.540 44.706 -1.166 RESID 222 (P): HA 4.638 4.638 4.721 -0.083 RESID 222 (P): CA 62.390 62.390 61.939 0.451 RESID 222 (P): CB 33.000 33.000 32.387 0.613 RESID 223 (I): N 123.089 123.089 121.093 1.996 RESID 223 (I): HA 4.039 4.039 4.364 -0.325 RESID 223 (I): CA 59.690 59.690 60.307 -0.617 RESID 223 (I): CB 36.510 36.510 37.246 -0.737 RESID 224 (A): N 130.426 130.426 129.696 0.730 RESID 224 (A): HA 4.781 4.781 4.661 0.120 RESID 224 (A): CA 51.779 51.779 51.289 0.490 RESID 224 (A): CB 21.240 21.240 19.675 1.565 RESID 225 (F): N 117.863 117.863 119.837 -1.974 RESID 225 (F): HA 4.700 4.700 4.663 0.037 RESID 225 (F): CA 56.761 56.761 57.210 -0.449 RESID 225 (F): CB 41.967 41.967 40.679 1.288 RESID 226 (G): N 107.033 107.033 110.302 -3.269 RESID 226 (G): CA 44.486 44.486 45.281 -0.794 RESID 228 (D): N 117.058 117.058 117.394 -0.336 RESID 228 (D): HA 4.480 4.480 5.061 -0.581 RESID 228 (D): CA 54.210 54.210 55.646 -1.436 RESID 228 (D): CB 40.380 40.380 41.068 -0.688 RESID 229 (G): N 108.171 108.171 109.479 -1.308 RESID 229 (G): CA 45.747 45.747 44.591 1.156 RESID 230 (A): N 123.375 123.375 124.437 -1.062 RESID 230 (A): HA 4.477 4.477 4.631 -0.154 RESID 230 (A): CA 52.924 52.924 51.909 1.015 RESID 230 (A): CB 20.128 20.128 19.054 1.074 RESID 231 (S): N 112.879 112.879 114.447 -1.568 RESID 231 (S): HA 4.697 4.697 4.716 -0.019 RESID 231 (S): CA 57.150 57.150 57.579 -0.429 RESID 231 (S): CB 64.767 64.767 64.401 0.366 RESID 232 (L): N 123.466 123.466 121.772 1.694 RESID 232 (L): HA 3.774 3.774 4.024 -0.250 RESID 232 (L): CA 54.247 54.247 53.846 0.401 RESID 232 (L): CB 42.020 42.020 41.611 0.409 RESID 233 (I): N 118.405 118.405 118.571 -0.166 RESID 233 (I): HA 4.445 4.445 4.381 0.064 RESID 233 (I): CA 59.967 59.967 60.039 -0.072 RESID 233 (I): CB 36.666 36.666 38.087 -1.421 RESID 234 (P): HA 4.175 4.175 4.390 -0.215 RESID 234 (P): CA 66.400 66.400 64.585 1.815 RESID 234 (P): CB 31.590 31.590 31.680 -0.090 RESID 235 (A): N 117.839 117.839 122.301 -4.462 RESID 235 (A): HA 4.161 4.161 4.403 -0.242 RESID 235 (A): CA 54.320 54.320 52.215 2.104 RESID 235 (A): CB 18.644 18.644 18.284 0.360 RESID 236 (A): N 118.179 118.179 123.141 -4.962 RESID 236 (A): HA 4.047 4.047 4.048 -0.001 RESID 236 (A): CA 54.030 54.030 52.144 1.886 RESID 236 (A): CB 19.070 19.070 18.481 0.589 RESID 237 (Y): N 116.370 116.370 119.347 -2.977 RESID 237 (Y): HA 3.655 3.655 3.932 -0.277 RESID 237 (Y): CA 62.669 62.669 57.413 5.255 RESID 237 (Y): CB 36.626 36.626 37.991 -1.365 RESID 238 (E): N 117.717 117.717 120.653 -2.936 RESID 238 (E): HA 4.180 4.180 4.178 0.002 RESID 238 (E): CA 59.180 59.180 56.994 2.186 RESID 238 (E): CB 29.000 29.000 29.613 -0.613 RESID 239 (I): N 118.657 118.657 119.439 -0.782 RESID 239 (I): HA 3.542 3.542 3.913 -0.371 RESID 239 (I): CA 65.460 65.460 61.929 3.531 RESID 239 (I): CB 38.600 38.600 37.787 0.813 RESID 240 (L): N 119.111 119.111 121.830 -2.719 RESID 240 (L): HA 3.953 3.953 4.242 -0.289 RESID 240 (L): CA 57.730 57.730 55.245 2.485 RESID 240 (L): CB 41.790 41.790 41.719 0.071 RESID 241 (N): N 121.146 121.146 119.769 1.377 RESID 241 (N): HA 4.400 4.400 4.650 -0.250 RESID 241 (N): CA 56.200 56.200 54.308 1.892 RESID 241 (N): CB 36.750 36.750 38.867 -2.116 RESID 242 (R): N 120.168 120.168 120.578 -0.410 RESID 242 (R): HA 4.274 4.274 4.384 -0.110 RESID 242 (R): CA 59.280 59.280 56.199 3.081 RESID 242 (R): CB 31.240 31.240 30.222 1.018 RESID 243 (V): N 121.717 121.717 121.507 0.210 RESID 243 (V): HA 3.365 3.365 3.792 -0.427 RESID 243 (V): CA 67.490 67.490 63.344 4.146 RESID 243 (V): CB 31.104 31.104 31.644 -0.540 RESID 244 (A): N 120.953 120.953 123.612 -2.659 RESID 244 (A): HA 3.797 3.797 4.089 -0.292 RESID 244 (A): CA 55.500 55.500 53.327 2.173 RESID 244 (A): CB 17.992 17.992 18.799 -0.807 RESID 245 (D): N 116.527 116.527 119.705 -3.178 RESID 245 (D): HA 4.364 4.364 4.399 -0.035 RESID 245 (D): CA 57.840 57.840 54.400 3.440 RESID 245 (D): CB 40.200 40.200 41.079 -0.879 RESID 246 (K): N 119.099 119.099 120.542 -1.443 RESID 246 (K): HA 4.098 4.098 4.280 -0.182 RESID 246 (K): CA 58.100 58.100 56.848 1.252 RESID 246 (K): CB 31.389 31.389 31.952 -0.563 RESID 247 (L): N 117.724 117.724 122.193 -4.469 RESID 247 (L): HA 3.932 3.932 4.258 -0.326 RESID 247 (L): CA 57.450 57.450 55.549 1.901 RESID 247 (L): CB 41.200 41.200 41.622 -0.422 RESID 248 (K): N 118.214 118.214 120.768 -2.554 RESID 248 (K): HA 3.912 3.912 4.137 -0.225 RESID 248 (K): CA 59.130 59.130 56.922 2.208 RESID 248 (K): CB 32.180 32.180 32.169 0.011 RESID 249 (A): N 118.186 118.186 123.551 -5.365 RESID 249 (A): HA 4.288 4.288 4.231 0.057 RESID 249 (A): CA 52.800 52.800 52.402 0.398 RESID 249 (A): CB 18.728 18.728 19.124 -0.396 RESID 250 (C): N 116.796 116.796 120.801 -4.005 RESID 250 (C): HA 5.141 5.141 4.812 0.329 RESID 250 (C): CA 52.688 52.688 56.872 -4.184 RESID 250 (C): CB 41.797 41.797 27.959 13.838 RESID 251 (P): HA 4.375 4.375 4.537 -0.162 RESID 251 (P): CA 64.520 64.520 63.545 0.975 RESID 251 (P): CB 31.680 31.680 31.328 0.352 RESID 252 (D): N 115.318 115.318 120.374 -5.056 RESID 252 (D): HA 4.776 4.776 4.669 0.107 RESID 252 (D): CA 54.470 54.470 53.592 0.878 RESID 252 (D): CB 40.969 40.969 40.604 0.365 RESID 253 (A): N 123.618 123.618 123.293 0.325 RESID 253 (A): HA 4.262 4.262 4.415 -0.153 RESID 253 (A): CA 52.758 52.758 51.372 1.386 RESID 253 (A): CB 19.378 19.378 19.738 -0.360 RESID 254 (R): N 121.112 121.112 122.479 -1.367 RESID 254 (R): HA 5.067 5.067 4.749 0.318 RESID 254 (R): CA 54.238 54.238 53.964 0.274 RESID 254 (R): CB 32.184 32.184 30.503 1.681 RESID 255 (V): N 114.641 114.641 121.963 -7.322 RESID 255 (V): HA 5.165 5.165 4.799 0.366 RESID 255 (V): CA 58.824 58.824 61.647 -2.823 RESID 255 (V): CB 35.870 35.870 32.906 2.964 RESID 256 (T): N 123.180 123.180 121.316 1.864 RESID 256 (T): HA 4.858 4.858 4.763 0.095 RESID 256 (T): CA 61.924 61.924 62.152 -0.228 RESID 256 (T): CB 70.417 70.417 69.210 1.207 RESID 257 (I): N 127.385 127.385 128.285 -0.900 RESID 257 (I): HA 4.530 4.530 4.509 0.021 RESID 257 (I): CA 58.711 58.711 60.293 -1.582 RESID 257 (I): CB 36.400 36.400 38.528 -2.127 RESID 258 (N): N 125.798 125.798 126.005 -0.207 RESID 258 (N): HA 5.490 5.490 5.178 0.312 RESID 258 (N): CA 51.600 51.600 52.062 -0.462 RESID 258 (N): CB 41.320 41.320 39.280 2.040 RESID 259 (G): N 109.882 109.882 110.942 -1.060 RESID 259 (G): CA 44.130 44.130 44.410 -0.280 RESID 260 (Y): N 118.593 118.593 118.924 -0.331 RESID 260 (Y): HA 5.542 5.542 4.892 0.650 RESID 260 (Y): CA 57.140 57.140 57.428 -0.288 RESID 260 (Y): CB 44.718 44.718 40.768 3.950 RESID 261 (T): N 112.242 112.242 117.477 -5.235 RESID 261 (T): HA 4.328 4.328 4.482 -0.154 RESID 261 (T): CA 59.720 59.720 61.893 -2.173 RESID 261 (T): CB 71.480 71.480 69.976 1.504 RESID 262 (D): N 117.333 117.333 126.861 -9.528 RESID 262 (D): HA 4.711 4.711 4.616 0.095 RESID 262 (D): CA 54.083 54.083 54.059 0.024 RESID 262 (D): CB 41.565 41.565 41.566 -0.001 RESID 263 (N): N 113.654 113.654 121.274 -7.620 RESID 263 (N): HA 4.784 4.784 4.796 -0.012 RESID 263 (N): CA 52.209 52.209 52.915 -0.706 RESID 263 (N): CB 38.150 38.150 38.618 -0.468 RESID 264 (T): N 114.460 114.460 114.367 0.093 RESID 264 (T): HA 4.093 4.093 4.269 -0.176 RESID 264 (T): CA 63.363 63.363 61.965 1.398 RESID 264 (T): CB 69.800 69.800 69.146 0.654 RESID 265 (G): N 109.094 109.094 109.894 -0.800 RESID 265 (G): CA 44.469 44.469 44.359 0.110 RESID 266 (S): N 114.686 114.686 117.487 -2.801 RESID 266 (S): HA 4.630 4.630 4.483 0.147 RESID 266 (S): CA 57.020 57.020 58.041 -1.021 RESID 266 (S): CB 64.340 64.340 63.748 0.592 RESID 268 (G): N 104.851 104.851 109.685 -4.834 RESID 268 (G): CA 46.240 46.240 44.893 1.347 RESID 269 (I): N 118.487 118.487 120.847 -2.360 RESID 269 (I): HA 4.216 4.216 4.290 -0.074 RESID 269 (I): CA 61.600 61.600 60.694 0.906 RESID 269 (I): CB 38.620 38.620 37.945 0.675 RESID 270 (N): N 120.261 120.261 119.699 0.562 RESID 270 (N): HA 4.542 4.542 4.635 -0.093 RESID 270 (N): CA 55.530 55.530 53.675 1.855 RESID 270 (N): CB 38.270 38.270 38.564 -0.294 RESID 271 (I): N 120.387 120.387 121.569 -1.182 RESID 271 (I): HA 3.594 3.594 4.145 -0.551 RESID 271 (I): CA 67.425 67.425 62.263 5.162 RESID 271 (I): CB 35.160 35.160 36.203 -1.043 RESID 272 (P): HA 4.455 4.455 4.236 0.219 RESID 272 (P): CA 65.930 65.930 64.793 1.137 RESID 272 (P): CB 30.300 30.300 31.463 -1.163 RESID 273 (L): N 119.501 119.501 120.912 -1.411 RESID 273 (L): HA 4.178 4.178 4.248 -0.070 RESID 273 (L): CA 58.310 58.310 56.089 2.221 RESID 273 (L): CB 42.370 42.370 41.671 0.699 RESID 274 (S): N 115.306 115.306 116.471 -1.165 RESID 274 (S): HA 3.759 3.759 4.129 -0.370 RESID 274 (S): CA 62.066 62.066 58.928 3.138 RESID 275 (A): N 127.532 127.532 125.030 2.502 RESID 275 (A): HA 3.858 3.858 4.109 -0.251 RESID 275 (A): CA 54.780 54.780 52.755 2.025 RESID 275 (A): CB 17.477 17.477 18.326 -0.849 RESID 276 (Q): N 120.144 120.144 118.944 1.200 RESID 276 (Q): HA 4.072 4.072 4.125 -0.053 RESID 276 (Q): CA 58.534 58.534 57.174 1.360 RESID 276 (Q): CB 27.601 27.601 28.645 -1.044 RESID 277 (R): N 118.459 118.459 120.491 -2.032 RESID 277 (R): HA 3.854 3.854 4.211 -0.357 RESID 277 (R): CA 60.070 60.070 57.415 2.655 RESID 277 (R): CB 28.708 28.708 28.880 -0.171 RESID 278 (A): N 119.120 119.120 124.104 -4.984 RESID 278 (A): HA 3.986 3.986 4.178 -0.192 RESID 278 (A): CA 55.013 55.013 53.871 1.142 RESID 278 (A): CB 18.092 18.092 18.671 -0.579 RESID 279 (K): N 119.187 119.187 120.821 -1.634 RESID 279 (K): HA 3.962 3.962 4.328 -0.366 RESID 279 (K): CA 59.201 59.201 57.787 1.414 RESID 279 (K): CB 32.410 32.410 31.947 0.463 RESID 280 (I): N 118.993 118.993 120.768 -1.775 RESID 280 (I): HA 3.961 3.961 3.998 -0.037 RESID 280 (I): CA 65.018 65.018 62.299 2.719 RESID 280 (I): CB 38.270 38.270 37.877 0.393 RESID 281 (V): N 119.358 119.358 121.606 -2.248 RESID 281 (V): HA 3.618 3.618 3.948 -0.330 RESID 281 (V): CA 66.677 66.677 64.789 1.888 RESID 281 (V): CB 31.316 31.316 31.323 -0.007 RESID 282 (A): N 123.408 123.408 123.008 0.400 RESID 282 (A): HA 3.852 3.852 4.116 -0.264 RESID 282 (A): CA 56.070 56.070 53.520 2.550 RESID 282 (A): CB 19.535 19.535 18.757 0.778 RESID 283 (D): N 116.302 116.302 118.326 -2.024 RESID 283 (D): HA 4.278 4.278 4.416 -0.138 RESID 283 (D): CA 57.020 57.020 54.356 2.664 RESID 283 (D): CB 39.683 39.683 40.859 -1.176 RESID 284 (Y): N 122.837 122.837 121.171 1.666 RESID 284 (Y): HA 4.175 4.175 4.401 -0.226 RESID 284 (Y): CA 62.410 62.410 58.998 3.412 RESID 284 (Y): CB 38.390 38.390 38.709 -0.319 RESID 285 (L): N 117.871 117.871 121.078 -3.207 RESID 285 (L): HA 3.825 3.825 4.195 -0.370 RESID 285 (L): CA 58.334 58.334 55.011 3.323 RESID 285 (L): CB 41.080 41.080 41.810 -0.730 RESID 286 (V): N 121.020 121.020 119.896 1.124 RESID 286 (V): HA 4.365 4.365 3.905 0.460 RESID 286 (V): CA 65.290 65.290 62.288 3.002 RESID 286 (V): CB 31.830 31.830 31.710 0.120 RESID 287 (A): N 125.605 125.605 123.402 2.203 RESID 287 (A): HA 4.097 4.097 4.152 -0.056 RESID 287 (A): CA 54.656 54.656 53.460 1.196 RESID 287 (A): CB 16.985 16.985 18.480 -1.496 RESID 288 (R): N 114.868 114.868 119.871 -5.003 RESID 288 (R): HA 4.187 4.187 4.272 -0.085 RESID 288 (R): CA 53.510 53.510 55.564 -2.054 RESID 288 (R): CB 28.900 28.900 30.154 -1.254 RESID 289 (G): N 105.902 105.902 107.682 -1.780 RESID 289 (G): CA 45.170 45.170 44.521 0.649 RESID 290 (V): N 123.863 123.863 121.223 2.640 RESID 290 (V): HA 3.670 3.670 4.194 -0.524 RESID 290 (V): CA 62.978 62.978 61.622 1.356 RESID 290 (V): CB 31.240 31.240 32.127 -0.887 RESID 291 (A): N 130.779 130.779 130.575 0.204 RESID 291 (A): HA 4.113 4.113 4.362 -0.249 RESID 291 (A): CA 52.807 52.807 51.503 1.304 RESID 291 (A): CB 18.490 18.490 18.949 -0.459 RESID 292 (G): N 112.046 112.046 110.661 1.385 RESID 292 (G): CA 47.561 47.561 45.099 2.462 RESID 293 (D): N 115.754 115.754 119.138 -3.384 RESID 293 (D): HA 4.658 4.658 4.555 0.103 RESID 293 (D): CA 54.210 54.210 53.974 0.236 RESID 293 (D): CB 38.751 38.751 40.955 -2.204 RESID 294 (H): N 117.998 117.998 119.320 -1.322 RESID 294 (H): HA 4.639 4.639 4.704 -0.065 RESID 294 (H): CA 55.295 55.295 55.471 -0.176 RESID 294 (H): CB 28.190 28.190 30.045 -1.855 RESID 295 (I): N 118.649 118.649 121.910 -3.261 RESID 295 (I): HA 4.813 4.813 4.533 0.280 RESID 295 (I): CA 60.300 60.300 60.543 -0.243 RESID 295 (I): CB 41.260 41.260 38.837 2.422 RESID 296 (A): N 130.487 130.487 129.616 0.871 RESID 296 (A): HA 4.886 4.886 4.780 0.106 RESID 296 (A): CA 50.340 50.340 51.419 -1.079 RESID 296 (A): CB 21.650 21.650 19.636 2.014 RESID 297 (T): N 113.543 113.543 116.286 -2.743 RESID 297 (T): HA 5.045 5.045 4.877 0.168 RESID 297 (T): CA 60.060 60.060 61.410 -1.350 RESID 297 (T): CB 70.543 70.543 69.698 0.845 RESID 298 (V): N 124.654 124.654 123.853 0.801 RESID 298 (V): HA 4.196 4.196 4.341 -0.145 RESID 298 (V): CA 61.710 61.710 61.562 0.148 RESID 298 (V): CB 35.340 35.340 33.773 1.567 RESID 299 (G): N 113.806 113.806 114.271 -0.465 RESID 299 (G): CA 45.590 45.590 44.458 1.132 RESID 300 (L): N 125.413 125.413 123.849 1.564 RESID 300 (L): HA 4.329 4.329 4.507 -0.178 RESID 300 (L): CA 54.210 54.210 54.989 -0.779 RESID 300 (L): CB 41.790 41.790 41.875 -0.085 RESID 301 (G): N 108.917 108.917 110.047 -1.130 RESID 301 (G): CA 46.197 46.197 45.292 0.905 RESID 302 (S): N 120.406 120.406 116.775 3.631 RESID 302 (S): HA 4.658 4.658 4.956 -0.298 RESID 302 (S): CA 58.025 58.025 58.216 -0.191 RESID 302 (S): CB 64.348 64.348 63.279 1.069 RESID 303 (V): N 118.119 118.119 121.007 -2.888 RESID 303 (V): HA 4.132 4.132 4.391 -0.259 RESID 303 (V): CA 61.480 61.480 62.412 -0.932 RESID 303 (V): CB 32.500 32.500 32.054 0.446 RESID 304 (N): N 114.780 114.780 121.166 -6.386 RESID 304 (N): HA 4.350 4.350 5.140 -0.790 RESID 304 (N): CA 53.230 53.230 51.952 1.278 RESID 304 (N): CB 38.390 38.390 38.871 -0.481 RESID 305 (P): HA 4.336 4.336 4.839 -0.503 RESID 305 (P): CA 63.910 63.910 62.677 1.233 RESID 305 (P): CB 30.701 30.701 32.563 -1.862 RESID 306 (I): N 116.453 116.453 117.495 -1.042 RESID 306 (I): HA 4.256 4.256 4.437 -0.181 RESID 306 (I): CA 60.890 60.890 61.079 -0.189 RESID 306 (I): CB 39.000 39.000 38.317 0.683 RESID 307 (A): N 127.341 127.341 123.003 4.338 RESID 307 (A): HA 4.542 4.542 4.609 -0.067 RESID 307 (A): CA 49.907 49.907 51.282 -1.375 RESID 307 (A): CB 23.023 23.023 19.787 3.236 RESID 308 (S): HA 4.251 4.251 4.605 -0.354 RESID 308 (S): CA 57.980 57.980 57.399 0.581 RESID 308 (S): CB 63.478 63.478 63.730 -0.252 RESID 309 (N): N 123.646 123.646 126.135 -2.489 RESID 309 (N): HA 4.784 4.784 4.753 0.031 RESID 309 (N): CA 54.492 54.492 53.337 1.155 RESID 309 (N): CB 39.560 39.560 38.026 1.534 RESID 310 (A): N 122.194 122.194 123.271 -1.077 RESID 310 (A): HA 4.245 4.245 4.414 -0.169 RESID 310 (A): CA 53.563 53.563 52.300 1.262 RESID 310 (A): CB 19.267 19.267 18.517 0.750 RESID 311 (T): N 105.411 105.411 113.669 -8.258 RESID 311 (T): HA 5.040 5.040 4.624 0.416 RESID 311 (T): CA 57.064 57.064 59.259 -2.195 RESID 311 (T): CB 69.800 69.800 70.690 -0.890 RESID 312 (P): HA 4.142 4.142 4.352 -0.210 RESID 312 (P): CA 65.230 65.230 64.124 1.106 RESID 312 (P): CB 31.320 31.320 32.151 -0.831 RESID 313 (E): N 118.377 118.377 120.610 -2.233 RESID 313 (E): HA 4.066 4.066 4.302 -0.236 RESID 313 (E): CA 59.720 59.720 56.523 3.196 RESID 313 (E): CB 28.430 28.430 29.383 -0.953 RESID 314 (G): N 111.905 111.905 110.068 1.837 RESID 314 (G): CA 46.818 46.818 44.725 2.093 RESID 315 (R): N 119.012 119.012 121.501 -2.489 RESID 315 (R): HA 4.048 4.048 4.094 -0.046 RESID 315 (R): CA 60.601 60.601 56.129 4.472 RESID 315 (R): CB 30.600 30.600 30.479 0.121 RESID 316 (A): N 116.527 116.527 123.767 -7.240 RESID 316 (A): HA 3.950 3.950 4.270 -0.320 RESID 316 (A): CA 54.564 54.564 52.460 2.104 RESID 316 (A): CB 17.895 17.895 18.835 -0.940 RESID 317 (K): N 117.255 117.255 119.834 -2.579 RESID 317 (K): HA 4.038 4.038 4.286 -0.248 RESID 317 (K): CA 57.621 57.621 55.936 1.685 RESID 317 (K): CB 32.510 32.510 32.476 0.034 RESID 318 (N): N 114.158 114.158 119.086 -4.928 RESID 318 (N): HA 4.566 4.566 4.568 -0.002 RESID 318 (N): CA 54.640 54.640 53.323 1.317 RESID 318 (N): CB 37.809 37.809 38.486 -0.677 RESID 319 (R): N 118.146 118.146 122.649 -4.503 RESID 319 (R): HA 4.210 4.210 4.479 -0.269 RESID 319 (R): CA 56.000 56.000 55.778 0.222 RESID 319 (R): CB 29.168 29.168 30.012 -0.844 RESID 320 (R): N 121.512 121.512 123.625 -2.113 RESID 320 (R): HA 5.519 5.519 5.007 0.512 RESID 320 (R): CA 54.560 54.560 55.151 -0.591 RESID 320 (R): CB 32.000 32.000 31.734 0.266 RESID 321 (V): N 116.321 116.321 122.209 -5.888 RESID 321 (V): HA 5.637 5.637 4.710 0.927 RESID 321 (V): CA 59.400 59.400 61.659 -2.259 RESID 321 (V): CB 36.540 36.540 33.690 2.850 RESID 322 (E): N 123.621 123.621 124.584 -0.963 RESID 322 (E): HA 5.040 5.040 4.865 0.175 RESID 322 (E): CA 54.600 54.600 56.319 -1.718 RESID 322 (E): CB 33.174 33.174 31.347 1.827 RESID 323 (I): N 121.679 121.679 124.609 -2.930 RESID 323 (I): HA 4.466 4.466 4.534 -0.068 RESID 323 (I): CA 61.390 61.390 60.385 1.006 RESID 323 (I): CB 38.970 38.970 38.144 0.826 RESID 324 (V): N 130.199 130.199 125.736 4.463 RESID 324 (V): HA 4.719 4.719 4.652 0.067 RESID 324 (V): CA 61.240 61.240 60.922 0.319 RESID 324 (V): CB 34.700 34.700 32.435 2.265 RESID 325 (V): N 126.689 126.689 125.640 1.049 RESID 325 (V): HA 4.303 4.303 4.494 -0.191 RESID 325 (V): CA 61.926 61.926 61.983 -0.057 RESID 325 (V): CB 32.650 32.650 31.883 0.768 N HA C CA CB H RESID 198 (A): -0.265 ----- ----- -0.536 -1.108 ----- RESID 200 (P): ----- -0.023 ----- 0.436 -0.253 ----- RESID 201 (G): 0.592 ----- ----- -0.075 ----- ----- RESID 203 (P): ----- 0.118 ----- -0.445 -0.085 ----- RESID 204 (A): -0.063 0.151 ----- 0.268 0.784 ----- RESID 205 (S): -3.492 -0.001 ----- -0.428 0.854 ----- RESID 206 (G): -3.360 ----- ----- 0.886 ----- ----- RESID 208 (C): -4.947 0.018 ----- -3.958 13.478 ----- RESID 209 (A): -1.757 -0.594 ----- 1.281 -0.435 ----- RESID 210 (D): -0.691 -0.028 ----- -0.426 -1.719 ----- RESID 211 (L): -1.952 -0.212 ----- 1.797 0.670 ----- RESID 212 (Q): -1.304 -0.375 ----- 2.583 -0.164 ----- RESID 213 (S): 0.648 -0.168 ----- -2.860 0.359 ----- RESID 214 (A): 0.650 -0.042 ----- 2.388 -0.176 ----- RESID 215 (I): -2.369 -0.133 ----- 4.158 0.331 ----- RESID 216 (N): 0.554 -0.005 ----- 1.611 -1.684 ----- RESID 217 (A): -0.512 0.036 ----- 0.894 -0.750 ----- RESID 218 (V): -4.098 0.051 ----- 1.097 0.604 ----- RESID 219 (T): -4.616 -0.084 ----- 0.883 -0.772 ----- RESID 220 (G): 0.420 ----- ----- 1.640 ----- ----- RESID 221 (G): 0.627 ----- ----- -1.166 ----- ----- RESID 222 (P): ----- -0.083 ----- 0.451 0.613 ----- RESID 223 (I): 1.996 -0.325 ----- -0.617 -0.737 ----- RESID 224 (A): 0.730 0.120 ----- 0.490 1.565 ----- RESID 225 (F): -1.974 0.037 ----- -0.449 1.288 ----- RESID 226 (G): -3.269 ----- ----- -0.794 ----- ----- RESID 228 (D): -0.336 -0.581 ----- -1.436 -0.688 ----- RESID 229 (G): -1.308 ----- ----- 1.156 ----- ----- RESID 230 (A): -1.062 -0.154 ----- 1.015 1.074 ----- RESID 231 (S): -1.568 -0.019 ----- -0.429 0.366 ----- RESID 232 (L): 1.694 -0.250 ----- 0.401 0.409 ----- RESID 233 (I): -0.166 0.064 ----- -0.072 -1.421 ----- RESID 234 (P): ----- -0.215 ----- 1.815 -0.090 ----- RESID 235 (A): -4.462 -0.242 ----- 2.104 0.360 ----- RESID 236 (A): -4.962 -0.001 ----- 1.886 0.589 ----- RESID 237 (Y): -2.977 -0.277 ----- 5.255 -1.365 ----- RESID 238 (E): -2.936 0.002 ----- 2.186 -0.613 ----- RESID 239 (I): -0.782 -0.371 ----- 3.531 0.813 ----- RESID 240 (L): -2.719 -0.289 ----- 2.485 0.071 ----- RESID 241 (N): 1.377 -0.250 ----- 1.892 -2.116 ----- RESID 242 (R): -0.410 -0.110 ----- 3.081 1.018 ----- RESID 243 (V): 0.210 -0.427 ----- 4.146 -0.540 ----- RESID 244 (A): -2.659 -0.292 ----- 2.173 -0.807 ----- RESID 245 (D): -3.178 -0.035 ----- 3.440 -0.879 ----- RESID 246 (K): -1.443 -0.182 ----- 1.252 -0.563 ----- RESID 247 (L): -4.469 -0.326 ----- 1.901 -0.422 ----- RESID 248 (K): -2.554 -0.225 ----- 2.208 0.011 ----- RESID 249 (A): -5.365 0.057 ----- 0.398 -0.396 ----- RESID 250 (C): -4.005 0.329 ----- -4.184 13.838 ----- RESID 251 (P): ----- -0.162 ----- 0.975 0.352 ----- RESID 252 (D): -5.056 0.107 ----- 0.878 0.365 ----- RESID 253 (A): 0.325 -0.153 ----- 1.386 -0.360 ----- RESID 254 (R): -1.367 0.318 ----- 0.274 1.681 ----- RESID 255 (V): -7.322 0.366 ----- -2.823 2.964 ----- RESID 256 (T): 1.864 0.095 ----- -0.228 1.207 ----- RESID 257 (I): -0.900 0.021 ----- -1.582 -2.127 ----- RESID 258 (N): -0.207 0.312 ----- -0.462 2.040 ----- RESID 259 (G): -1.060 ----- ----- -0.280 ----- ----- RESID 260 (Y): -0.331 0.650 ----- -0.288 3.950 ----- RESID 261 (T): -5.235 -0.154 ----- -2.173 1.504 ----- RESID 262 (D): -9.528 0.095 ----- 0.024 -0.001 ----- RESID 263 (N): -7.620 -0.012 ----- -0.706 -0.468 ----- RESID 264 (T): 0.093 -0.176 ----- 1.398 0.654 ----- RESID 265 (G): -0.800 ----- ----- 0.110 ----- ----- RESID 266 (S): -2.801 0.147 ----- -1.021 0.592 ----- RESID 268 (G): -4.834 ----- ----- 1.347 ----- ----- RESID 269 (I): -2.360 -0.074 ----- 0.906 0.675 ----- RESID 270 (N): 0.562 -0.093 ----- 1.855 -0.294 ----- RESID 271 (I): -1.182 -0.551 ----- 5.162 -1.043 ----- RESID 272 (P): ----- 0.219 ----- 1.137 -1.163 ----- RESID 273 (L): -1.411 -0.070 ----- 2.221 0.699 ----- RESID 274 (S): -1.165 -0.370 ----- 3.138 ----- ----- RESID 275 (A): 2.502 -0.251 ----- 2.025 -0.849 ----- RESID 276 (Q): 1.200 -0.053 ----- 1.360 -1.044 ----- RESID 277 (R): -2.032 -0.357 ----- 2.655 -0.171 ----- RESID 278 (A): -4.984 -0.192 ----- 1.142 -0.579 ----- RESID 279 (K): -1.634 -0.366 ----- 1.414 0.463 ----- RESID 280 (I): -1.775 -0.037 ----- 2.719 0.393 ----- RESID 281 (V): -2.248 -0.330 ----- 1.888 -0.007 ----- RESID 282 (A): 0.400 -0.264 ----- 2.550 0.778 ----- RESID 283 (D): -2.024 -0.138 ----- 2.664 -1.176 ----- RESID 284 (Y): 1.666 -0.226 ----- 3.412 -0.319 ----- RESID 285 (L): -3.207 -0.370 ----- 3.323 -0.730 ----- RESID 286 (V): 1.124 0.460 ----- 3.002 0.120 ----- RESID 287 (A): 2.203 -0.056 ----- 1.196 -1.496 ----- RESID 288 (R): -5.003 -0.085 ----- -2.054 -1.254 ----- RESID 289 (G): -1.780 ----- ----- 0.649 ----- ----- RESID 290 (V): 2.640 -0.524 ----- 1.356 -0.887 ----- RESID 291 (A): 0.204 -0.249 ----- 1.304 -0.459 ----- RESID 292 (G): 1.385 ----- ----- 2.462 ----- ----- RESID 293 (D): -3.384 0.103 ----- 0.236 -2.204 ----- RESID 294 (H): -1.322 -0.065 ----- -0.176 -1.855 ----- RESID 295 (I): -3.261 0.280 ----- -0.243 2.422 ----- RESID 296 (A): 0.871 0.106 ----- -1.079 2.014 ----- RESID 297 (T): -2.743 0.168 ----- -1.350 0.845 ----- RESID 298 (V): 0.801 -0.145 ----- 0.148 1.567 ----- RESID 299 (G): -0.465 ----- ----- 1.132 ----- ----- RESID 300 (L): 1.564 -0.178 ----- -0.779 -0.085 ----- RESID 301 (G): -1.130 ----- ----- 0.905 ----- ----- RESID 302 (S): 3.631 -0.298 ----- -0.191 1.069 ----- RESID 303 (V): -2.888 -0.259 ----- -0.932 0.446 ----- RESID 304 (N): -6.386 -0.790 ----- 1.278 -0.481 ----- RESID 305 (P): ----- -0.503 ----- 1.233 -1.862 ----- RESID 306 (I): -1.042 -0.181 ----- -0.189 0.683 ----- RESID 307 (A): 4.338 -0.067 ----- -1.375 3.236 ----- RESID 308 (S): ----- -0.354 ----- 0.581 -0.252 ----- RESID 309 (N): -2.489 0.031 ----- 1.155 1.534 ----- RESID 310 (A): -1.077 -0.169 ----- 1.262 0.750 ----- RESID 311 (T): -8.258 0.416 ----- -2.195 -0.890 ----- RESID 312 (P): ----- -0.210 ----- 1.106 -0.831 ----- RESID 313 (E): -2.233 -0.236 ----- 3.196 -0.953 ----- RESID 314 (G): 1.837 ----- ----- 2.093 ----- ----- RESID 315 (R): -2.489 -0.046 ----- 4.472 0.121 ----- RESID 316 (A): -7.240 -0.320 ----- 2.104 -0.940 ----- RESID 317 (K): -2.579 -0.248 ----- 1.685 0.034 ----- RESID 318 (N): -4.928 -0.002 ----- 1.317 -0.677 ----- RESID 319 (R): -4.503 -0.269 ----- 0.222 -0.844 ----- RESID 320 (R): -2.113 0.512 ----- -0.591 0.266 ----- RESID 321 (V): -5.888 0.927 ----- -2.259 2.850 ----- RESID 322 (E): -0.963 0.175 ----- -1.718 1.827 ----- RESID 323 (I): -2.930 -0.068 ----- 1.006 0.826 ----- RESID 324 (V): 4.463 0.067 ----- 0.319 2.265 ----- RESID 325 (V): 1.049 -0.191 ----- -0.057 0.768 ----- DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 114 Average Difference: 1.631 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 135 Average Difference: 0.082 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.899 ppm Count: 124 Average Difference: -0.825 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 2.190 ppm Count: 109 Average Difference: -0.328 +/- 2.175 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 5.083 -0.706 RESID 197 (Q): CA 55.439 55.439 55.098 0.341 RESID 197 (Q): CB 29.761 29.761 31.256 -1.495 RESID 198 (A): N 127.887 127.887 124.144 3.743 RESID 198 (A): CA 50.344 50.344 50.882 -0.538 RESID 198 (A): CB 17.659 17.659 18.495 -0.837 RESID 200 (P): HA 4.432 4.432 4.326 0.106 RESID 200 (P): CA 63.102 63.102 63.052 0.050 RESID 200 (P): CB 32.036 32.036 32.193 -0.157 RESID 201 (G): N 108.979 108.979 110.644 -1.665 RESID 201 (G): CA 44.250 44.250 44.067 0.183 RESID 203 (P): HA 4.416 4.416 4.536 -0.120 RESID 203 (P): CA 62.677 62.677 62.382 0.295 RESID 203 (P): CB 31.706 31.706 32.070 -0.364 RESID 204 (A): N 124.349 124.349 122.735 1.614 RESID 204 (A): HA 4.306 4.306 4.238 0.068 RESID 204 (A): CA 52.248 52.248 52.608 -0.360 RESID 204 (A): CB 19.019 19.019 18.708 0.311 RESID 205 (S): N 114.233 114.233 115.517 -1.284 RESID 205 (S): HA 4.499 4.499 4.477 0.022 RESID 205 (S): CA 57.731 57.731 57.567 0.164 RESID 205 (S): CB 64.400 64.400 63.923 0.477 RESID 206 (G): N 110.371 110.371 113.365 -2.994 RESID 206 (G): CA 44.915 44.915 45.704 -0.789 RESID 208 (C): N 116.166 116.166 122.375 -6.209 RESID 208 (C): HA 4.685 4.685 4.678 0.007 RESID 208 (C): CA 54.486 54.486 57.914 -3.428 RESID 208 (C): CB 40.730 40.730 27.496 13.234 RESID 209 (A): N 123.897 123.897 125.589 -1.692 RESID 209 (A): HA 4.120 4.120 4.575 -0.455 RESID 209 (A): CA 53.510 53.510 52.898 0.612 RESID 209 (A): CB 18.828 18.828 19.156 -0.328 RESID 210 (D): N 119.630 119.630 120.083 -0.453 RESID 210 (D): HA 4.710 4.710 4.837 -0.127 RESID 210 (D): CA 53.293 53.293 53.780 -0.487 RESID 210 (D): CB 39.730 39.730 41.778 -2.048 RESID 211 (L): N 121.167 121.167 122.922 -1.755 RESID 211 (L): HA 4.102 4.102 4.219 -0.117 RESID 211 (L): CA 57.840 57.840 56.090 1.750 RESID 211 (L): CB 42.578 42.578 42.279 0.299 RESID 212 (Q): N 118.389 118.389 119.706 -1.317 RESID 212 (Q): HA 3.827 3.827 4.113 -0.286 RESID 212 (Q): CA 59.127 59.127 56.875 2.252 RESID 212 (Q): CB 28.569 28.569 28.393 0.176 RESID 213 (S): N 114.847 114.847 114.131 0.716 RESID 213 (S): HA 4.185 4.185 4.337 -0.152 RESID 213 (S): CA 56.081 56.081 58.508 -2.427 RESID 213 (S): CB 63.521 63.521 63.464 0.057 RESID 214 (A): N 125.343 125.343 124.286 1.057 RESID 214 (A): HA 4.254 4.254 4.313 -0.059 RESID 214 (A): CA 54.780 54.780 52.285 2.495 RESID 214 (A): CB 18.584 18.584 18.730 -0.146 RESID 215 (I): N 118.410 118.410 122.193 -3.783 RESID 215 (I): HA 3.705 3.705 3.965 -0.260 RESID 215 (I): CA 64.890 64.890 61.522 3.368 RESID 215 (I): CB 37.135 37.135 36.521 0.614 RESID 216 (N): N 121.431 121.431 121.674 -0.243 RESID 216 (N): HA 4.585 4.585 4.688 -0.103 RESID 216 (N): CA 55.280 55.280 53.421 1.859 RESID 216 (N): CB 36.702 36.702 37.589 -0.887 RESID 217 (A): N 122.377 122.377 122.770 -0.393 RESID 217 (A): HA 4.246 4.246 4.235 0.011 RESID 217 (A): CA 54.374 54.374 52.948 1.426 RESID 217 (A): CB 18.000 18.000 18.618 -0.618 RESID 218 (V): N 116.094 116.094 120.122 -4.028 RESID 218 (V): HA 3.981 3.981 3.922 0.059 RESID 218 (V): CA 64.440 64.440 63.214 1.226 RESID 218 (V): CB 32.200 32.200 31.735 0.465 RESID 219 (T): N 109.092 109.092 113.234 -4.142 RESID 219 (T): HA 4.146 4.146 4.265 -0.119 RESID 219 (T): CA 63.510 63.510 62.360 1.150 RESID 219 (T): CB 68.350 68.350 69.125 -0.775 RESID 220 (G): N 110.455 110.455 110.093 0.362 RESID 220 (G): CA 46.240 46.240 44.621 1.619 RESID 221 (G): N 108.204 108.204 107.881 0.323 RESID 221 (G): CA 43.540 43.540 44.731 -1.191 RESID 222 (P): HA 4.638 4.638 4.811 -0.173 RESID 222 (P): CA 62.390 62.390 62.220 0.170 RESID 222 (P): CB 33.000 33.000 32.582 0.418 RESID 223 (I): N 123.089 123.089 120.942 2.147 RESID 223 (I): HA 4.039 4.039 4.406 -0.367 RESID 223 (I): CA 59.690 59.690 60.327 -0.637 RESID 223 (I): CB 36.510 36.510 37.129 -0.619 RESID 224 (A): N 130.426 130.426 129.581 0.845 RESID 224 (A): HA 4.781 4.781 4.740 0.041 RESID 224 (A): CA 51.779 51.779 51.408 0.371 RESID 224 (A): CB 21.240 21.240 19.501 1.739 RESID 225 (F): N 117.863 117.863 119.976 -2.113 RESID 225 (F): HA 4.700 4.700 4.905 -0.205 RESID 225 (F): CA 56.761 56.761 57.100 -0.339 RESID 225 (F): CB 41.967 41.967 40.382 1.585 RESID 226 (G): N 107.033 107.033 109.655 -2.622 RESID 226 (G): CA 44.486 44.486 45.037 -0.551 RESID 228 (D): N 117.058 117.058 121.163 -4.105 RESID 228 (D): HA 4.480 4.480 4.584 -0.104 RESID 228 (D): CA 54.210 54.210 53.960 0.250 RESID 228 (D): CB 40.380 40.380 40.794 -0.414 RESID 229 (G): N 108.171 108.171 108.960 -0.789 RESID 229 (G): CA 45.747 45.747 44.770 0.977 RESID 230 (A): N 123.375 123.375 121.790 1.585 RESID 230 (A): HA 4.477 4.477 4.642 -0.165 RESID 230 (A): CA 52.924 52.924 51.807 1.117 RESID 230 (A): CB 20.128 20.128 19.179 0.949 RESID 231 (S): N 112.879 112.879 113.331 -0.452 RESID 231 (S): HA 4.697 4.697 4.782 -0.085 RESID 231 (S): CA 57.150 57.150 57.418 -0.268 RESID 231 (S): CB 64.767 64.767 63.957 0.810 RESID 232 (L): N 123.466 123.466 121.507 1.959 RESID 232 (L): HA 3.774 3.774 4.522 -0.748 RESID 232 (L): CA 54.247 54.247 53.902 0.345 RESID 232 (L): CB 42.020 42.020 41.325 0.695 RESID 233 (I): N 118.405 118.405 117.616 0.789 RESID 233 (I): HA 4.445 4.445 4.497 -0.052 RESID 233 (I): CA 59.967 59.967 59.920 0.046 RESID 233 (I): CB 36.666 36.666 37.782 -1.115 RESID 234 (P): HA 4.175 4.175 4.450 -0.275 RESID 234 (P): CA 66.400 66.400 64.314 2.086 RESID 234 (P): CB 31.590 31.590 31.778 -0.188 RESID 235 (A): N 117.839 117.839 121.655 -3.816 RESID 235 (A): HA 4.161 4.161 4.237 -0.076 RESID 235 (A): CA 54.320 54.320 52.365 1.955 RESID 235 (A): CB 18.644 18.644 18.512 0.132 RESID 236 (A): N 118.179 118.179 123.038 -4.859 RESID 236 (A): HA 4.047 4.047 4.292 -0.245 RESID 236 (A): CA 54.030 54.030 52.359 1.671 RESID 236 (A): CB 19.070 19.070 18.238 0.832 RESID 237 (Y): N 116.370 116.370 120.629 -4.259 RESID 237 (Y): HA 3.655 3.655 4.019 -0.364 RESID 237 (Y): CA 62.669 62.669 57.915 4.754 RESID 237 (Y): CB 36.626 36.626 38.114 -1.488 RESID 238 (E): N 117.717 117.717 119.900 -2.183 RESID 238 (E): HA 4.180 4.180 4.171 0.009 RESID 238 (E): CA 59.180 59.180 57.119 2.061 RESID 238 (E): CB 29.000 29.000 29.635 -0.635 RESID 239 (I): N 118.657 118.657 121.107 -2.450 RESID 239 (I): HA 3.542 3.542 4.008 -0.466 RESID 239 (I): CA 65.460 65.460 61.328 4.132 RESID 239 (I): CB 38.600 38.600 37.886 0.714 RESID 240 (L): N 119.111 119.111 122.088 -2.977 RESID 240 (L): HA 3.953 3.953 4.214 -0.261 RESID 240 (L): CA 57.730 57.730 55.873 1.857 RESID 240 (L): CB 41.790 41.790 40.855 0.935 RESID 241 (N): N 121.146 121.146 118.641 2.505 RESID 241 (N): HA 4.400 4.400 4.590 -0.190 RESID 241 (N): CA 56.200 56.200 54.289 1.911 RESID 241 (N): CB 36.750 36.750 38.444 -1.694 RESID 242 (R): N 120.168 120.168 120.866 -0.698 RESID 242 (R): HA 4.274 4.274 4.346 -0.072 RESID 242 (R): CA 59.280 59.280 56.707 2.573 RESID 242 (R): CB 31.240 31.240 30.205 1.035 RESID 243 (V): N 121.717 121.717 121.764 -0.047 RESID 243 (V): HA 3.365 3.365 3.831 -0.466 RESID 243 (V): CA 67.490 67.490 63.745 3.744 RESID 243 (V): CB 31.104 31.104 31.248 -0.144 RESID 244 (A): N 120.953 120.953 123.038 -2.085 RESID 244 (A): HA 3.797 3.797 4.166 -0.369 RESID 244 (A): CA 55.500 55.500 53.139 2.361 RESID 244 (A): CB 17.992 17.992 18.791 -0.799 RESID 245 (D): N 116.527 116.527 119.560 -3.033 RESID 245 (D): HA 4.364 4.364 4.444 -0.080 RESID 245 (D): CA 57.840 57.840 54.139 3.701 RESID 245 (D): CB 40.200 40.200 41.033 -0.833 RESID 246 (K): N 119.099 119.099 120.755 -1.656 RESID 246 (K): HA 4.098 4.098 4.262 -0.164 RESID 246 (K): CA 58.100 58.100 56.648 1.452 RESID 246 (K): CB 31.389 31.389 32.214 -0.825 RESID 247 (L): N 117.724 117.724 121.757 -4.033 RESID 247 (L): HA 3.932 3.932 4.291 -0.359 RESID 247 (L): CA 57.450 57.450 55.136 2.314 RESID 247 (L): CB 41.200 41.200 41.677 -0.477 RESID 248 (K): N 118.214 118.214 120.999 -2.785 RESID 248 (K): HA 3.912 3.912 4.047 -0.135 RESID 248 (K): CA 59.130 59.130 57.093 2.037 RESID 248 (K): CB 32.180 32.180 32.344 -0.164 RESID 249 (A): N 118.186 118.186 123.545 -5.359 RESID 249 (A): HA 4.288 4.288 4.251 0.037 RESID 249 (A): CA 52.800 52.800 52.065 0.735 RESID 249 (A): CB 18.728 18.728 18.901 -0.173 RESID 250 (C): N 116.796 116.796 120.403 -3.607 RESID 250 (C): HA 5.141 5.141 5.016 0.125 RESID 250 (C): CA 52.688 52.688 56.504 -3.816 RESID 250 (C): CB 41.797 41.797 27.068 14.729 RESID 251 (P): HA 4.375 4.375 4.397 -0.022 RESID 251 (P): CA 64.520 64.520 63.846 0.674 RESID 251 (P): CB 31.680 31.680 31.958 -0.278 RESID 252 (D): N 115.318 115.318 120.305 -4.987 RESID 252 (D): HA 4.776 4.776 4.541 0.235 RESID 252 (D): CA 54.470 54.470 53.510 0.960 RESID 252 (D): CB 40.969 40.969 40.738 0.231 RESID 253 (A): N 123.618 123.618 122.934 0.684 RESID 253 (A): HA 4.262 4.262 4.464 -0.202 RESID 253 (A): CA 52.758 52.758 51.481 1.277 RESID 253 (A): CB 19.378 19.378 19.607 -0.229 RESID 254 (R): N 121.112 121.112 121.246 -0.134 RESID 254 (R): HA 5.067 5.067 4.880 0.187 RESID 254 (R): CA 54.238 54.238 55.529 -1.291 RESID 254 (R): CB 32.184 32.184 30.943 1.241 RESID 255 (V): N 114.641 114.641 122.170 -7.529 RESID 255 (V): HA 5.165 5.165 4.818 0.347 RESID 255 (V): CA 58.824 58.824 61.382 -2.558 RESID 255 (V): CB 35.870 35.870 33.537 2.333 RESID 256 (T): N 123.180 123.180 122.041 1.139 RESID 256 (T): HA 4.858 4.858 4.670 0.188 RESID 256 (T): CA 61.924 61.924 62.119 -0.195 RESID 256 (T): CB 70.417 70.417 69.294 1.123 RESID 257 (I): N 127.385 127.385 128.098 -0.713 RESID 257 (I): HA 4.530 4.530 4.400 0.130 RESID 257 (I): CA 58.711 58.711 60.462 -1.751 RESID 257 (I): CB 36.400 36.400 38.508 -2.107 RESID 258 (N): N 125.798 125.798 125.956 -0.158 RESID 258 (N): HA 5.490 5.490 5.112 0.378 RESID 258 (N): CA 51.600 51.600 52.047 -0.447 RESID 258 (N): CB 41.320 41.320 39.208 2.112 RESID 259 (G): N 109.882 109.882 110.806 -0.924 RESID 259 (G): CA 44.130 44.130 44.365 -0.235 RESID 260 (Y): N 118.593 118.593 118.935 -0.342 RESID 260 (Y): HA 5.542 5.542 4.931 0.611 RESID 260 (Y): CA 57.140 57.140 57.462 -0.322 RESID 260 (Y): CB 44.718 44.718 40.754 3.964 RESID 261 (T): N 112.242 112.242 117.008 -4.766 RESID 261 (T): HA 4.328 4.328 4.571 -0.243 RESID 261 (T): CA 59.720 59.720 61.313 -1.593 RESID 261 (T): CB 71.480 71.480 69.694 1.786 RESID 262 (D): N 117.333 117.333 122.671 -5.338 RESID 262 (D): HA 4.711 4.711 4.752 -0.041 RESID 262 (D): CA 54.083 54.083 53.581 0.502 RESID 262 (D): CB 41.565 41.565 42.058 -0.493 RESID 263 (N): N 113.654 113.654 120.266 -6.612 RESID 263 (N): HA 4.784 4.784 4.619 0.165 RESID 263 (N): CA 52.209 52.209 52.963 -0.754 RESID 263 (N): CB 38.150 38.150 38.426 -0.276 RESID 264 (T): N 114.460 114.460 113.972 0.488 RESID 264 (T): HA 4.093 4.093 4.243 -0.150 RESID 264 (T): CA 63.363 63.363 62.945 0.418 RESID 264 (T): CB 69.800 69.800 69.346 0.454 RESID 265 (G): N 109.094 109.094 108.775 0.319 RESID 265 (G): CA 44.469 44.469 44.461 0.008 RESID 266 (S): N 114.686 114.686 116.168 -1.482 RESID 266 (S): HA 4.630 4.630 4.607 0.023 RESID 266 (S): CA 57.020 57.020 57.667 -0.647 RESID 266 (S): CB 64.340 64.340 63.969 0.371 RESID 268 (G): N 104.851 104.851 109.616 -4.765 RESID 268 (G): CA 46.240 46.240 45.152 1.088 RESID 269 (I): N 118.487 118.487 121.369 -2.882 RESID 269 (I): HA 4.216 4.216 4.239 -0.023 RESID 269 (I): CA 61.600 61.600 60.737 0.863 RESID 269 (I): CB 38.620 38.620 37.694 0.925 RESID 270 (N): N 120.261 120.261 119.409 0.852 RESID 270 (N): HA 4.542 4.542 4.555 -0.013 RESID 270 (N): CA 55.530 55.530 53.741 1.789 RESID 270 (N): CB 38.270 38.270 38.349 -0.079 RESID 271 (I): N 120.387 120.387 122.068 -1.681 RESID 271 (I): HA 3.594 3.594 4.072 -0.478 RESID 271 (I): CA 67.425 67.425 62.702 4.723 RESID 271 (I): CB 35.160 35.160 36.238 -1.078 RESID 272 (P): HA 4.455 4.455 4.197 0.258 RESID 272 (P): CA 65.930 65.930 64.926 1.004 RESID 272 (P): CB 30.300 30.300 31.473 -1.173 RESID 273 (L): N 119.501 119.501 120.838 -1.337 RESID 273 (L): HA 4.178 4.178 4.213 -0.035 RESID 273 (L): CA 58.310 58.310 56.153 2.157 RESID 273 (L): CB 42.370 42.370 41.642 0.728 RESID 274 (S): N 115.306 115.306 116.270 -0.964 RESID 274 (S): HA 3.759 3.759 4.114 -0.355 RESID 274 (S): CA 62.066 62.066 58.878 3.188 RESID 275 (A): N 127.532 127.532 125.040 2.492 RESID 275 (A): HA 3.858 3.858 4.111 -0.253 RESID 275 (A): CA 54.780 54.780 52.711 2.069 RESID 275 (A): CB 17.477 17.477 18.275 -0.798 RESID 276 (Q): N 120.144 120.144 118.911 1.233 RESID 276 (Q): HA 4.072 4.072 4.134 -0.062 RESID 276 (Q): CA 58.534 58.534 57.099 1.435 RESID 276 (Q): CB 27.601 27.601 28.655 -1.054 RESID 277 (R): N 118.459 118.459 120.413 -1.954 RESID 277 (R): HA 3.854 3.854 4.231 -0.377 RESID 277 (R): CA 60.070 60.070 56.629 3.441 RESID 277 (R): CB 28.708 28.708 29.194 -0.486 RESID 278 (A): N 119.120 119.120 124.319 -5.199 RESID 278 (A): HA 3.986 3.986 4.172 -0.186 RESID 278 (A): CA 55.013 55.013 53.802 1.211 RESID 278 (A): CB 18.092 18.092 18.552 -0.460 RESID 279 (K): N 119.187 119.187 120.231 -1.044 RESID 279 (K): HA 3.962 3.962 4.248 -0.286 RESID 279 (K): CA 59.201 59.201 57.743 1.458 RESID 279 (K): CB 32.410 32.410 32.181 0.229 RESID 280 (I): N 118.993 118.993 121.741 -2.748 RESID 280 (I): HA 3.961 3.961 3.932 0.029 RESID 280 (I): CA 65.018 65.018 62.204 2.814 RESID 280 (I): CB 38.270 38.270 37.876 0.394 RESID 281 (V): N 119.358 119.358 121.302 -1.944 RESID 281 (V): HA 3.618 3.618 3.869 -0.251 RESID 281 (V): CA 66.677 66.677 64.760 1.917 RESID 281 (V): CB 31.316 31.316 30.959 0.357 RESID 282 (A): N 123.408 123.408 123.615 -0.207 RESID 282 (A): HA 3.852 3.852 4.154 -0.302 RESID 282 (A): CA 56.070 56.070 53.491 2.579 RESID 282 (A): CB 19.535 19.535 18.666 0.869 RESID 283 (D): N 116.302 116.302 118.689 -2.387 RESID 283 (D): HA 4.278 4.278 4.507 -0.229 RESID 283 (D): CA 57.020 57.020 54.820 2.200 RESID 283 (D): CB 39.683 39.683 40.866 -1.183 RESID 284 (Y): N 122.837 122.837 121.687 1.150 RESID 284 (Y): HA 4.175 4.175 4.385 -0.210 RESID 284 (Y): CA 62.410 62.410 58.852 3.558 RESID 284 (Y): CB 38.390 38.390 38.547 -0.158 RESID 285 (L): N 117.871 117.871 120.436 -2.565 RESID 285 (L): HA 3.825 3.825 4.059 -0.234 RESID 285 (L): CA 58.334 58.334 55.101 3.233 RESID 285 (L): CB 41.080 41.080 41.402 -0.322 RESID 286 (V): N 121.020 121.020 120.980 0.040 RESID 286 (V): HA 4.365 4.365 3.965 0.400 RESID 286 (V): CA 65.290 65.290 63.269 2.021 RESID 286 (V): CB 31.830 31.830 31.116 0.714 RESID 287 (A): N 125.605 125.605 123.228 2.377 RESID 287 (A): HA 4.097 4.097 4.223 -0.126 RESID 287 (A): CA 54.656 54.656 53.234 1.422 RESID 287 (A): CB 16.985 16.985 18.587 -1.602 RESID 288 (R): N 114.868 114.868 119.365 -4.497 RESID 288 (R): HA 4.187 4.187 4.226 -0.039 RESID 288 (R): CA 53.510 53.510 55.806 -2.296 RESID 288 (R): CB 28.900 28.900 30.360 -1.460 RESID 289 (G): N 105.902 105.902 108.909 -3.007 RESID 289 (G): CA 45.170 45.170 44.401 0.769 RESID 290 (V): N 123.863 123.863 121.542 2.321 RESID 290 (V): HA 3.670 3.670 4.174 -0.504 RESID 290 (V): CA 62.978 62.978 61.636 1.341 RESID 290 (V): CB 31.240 31.240 32.228 -0.988 RESID 291 (A): N 130.779 130.779 130.629 0.150 RESID 291 (A): HA 4.113 4.113 4.490 -0.377 RESID 291 (A): CA 52.807 52.807 51.634 1.173 RESID 291 (A): CB 18.490 18.490 19.313 -0.823 RESID 292 (G): N 112.046 112.046 110.638 1.408 RESID 292 (G): CA 47.561 47.561 45.120 2.441 RESID 293 (D): N 115.754 115.754 119.201 -3.447 RESID 293 (D): HA 4.658 4.658 4.498 0.160 RESID 293 (D): CA 54.210 54.210 54.023 0.187 RESID 293 (D): CB 38.751 38.751 40.769 -2.018 RESID 294 (H): N 117.998 117.998 118.943 -0.945 RESID 294 (H): HA 4.639 4.639 4.838 -0.199 RESID 294 (H): CA 55.295 55.295 55.864 -0.569 RESID 294 (H): CB 28.190 28.190 30.577 -2.387 RESID 295 (I): N 118.649 118.649 121.980 -3.331 RESID 295 (I): HA 4.813 4.813 4.523 0.290 RESID 295 (I): CA 60.300 60.300 60.603 -0.304 RESID 295 (I): CB 41.260 41.260 38.513 2.747 RESID 296 (A): N 130.487 130.487 129.634 0.853 RESID 296 (A): HA 4.886 4.886 4.731 0.155 RESID 296 (A): CA 50.340 50.340 51.291 -0.951 RESID 296 (A): CB 21.650 21.650 19.683 1.968 RESID 297 (T): N 113.543 113.543 115.777 -2.234 RESID 297 (T): HA 5.045 5.045 4.922 0.123 RESID 297 (T): CA 60.060 60.060 61.978 -1.918 RESID 297 (T): CB 70.543 70.543 69.606 0.937 RESID 298 (V): N 124.654 124.654 123.959 0.695 RESID 298 (V): HA 4.196 4.196 4.323 -0.127 RESID 298 (V): CA 61.710 61.710 61.719 -0.010 RESID 298 (V): CB 35.340 35.340 34.175 1.165 RESID 299 (G): N 113.806 113.806 114.260 -0.454 RESID 299 (G): CA 45.590 45.590 44.539 1.051 RESID 300 (L): N 125.413 125.413 123.847 1.566 RESID 300 (L): HA 4.329 4.329 4.524 -0.195 RESID 300 (L): CA 54.210 54.210 55.099 -0.889 RESID 300 (L): CB 41.790 41.790 41.818 -0.028 RESID 301 (G): N 108.917 108.917 109.966 -1.049 RESID 301 (G): CA 46.197 46.197 44.994 1.203 RESID 302 (S): N 120.406 120.406 117.280 3.126 RESID 302 (S): HA 4.658 4.658 4.953 -0.295 RESID 302 (S): CA 58.025 58.025 58.118 -0.093 RESID 302 (S): CB 64.348 64.348 63.499 0.849 RESID 303 (V): N 118.119 118.119 121.108 -2.989 RESID 303 (V): HA 4.132 4.132 4.373 -0.241 RESID 303 (V): CA 61.480 61.480 62.933 -1.453 RESID 303 (V): CB 32.500 32.500 32.031 0.470 RESID 304 (N): N 114.780 114.780 121.249 -6.469 RESID 304 (N): HA 4.350 4.350 5.147 -0.797 RESID 304 (N): CA 53.230 53.230 51.649 1.581 RESID 304 (N): CB 38.390 38.390 39.466 -1.076 RESID 305 (P): HA 4.336 4.336 4.991 -0.655 RESID 305 (P): CA 63.910 63.910 62.709 1.200 RESID 305 (P): CB 30.701 30.701 32.599 -1.898 RESID 306 (I): N 116.453 116.453 116.686 -0.233 RESID 306 (I): HA 4.256 4.256 4.436 -0.180 RESID 306 (I): CA 60.890 60.890 61.023 -0.133 RESID 306 (I): CB 39.000 39.000 38.061 0.939 RESID 307 (A): N 127.341 127.341 122.875 4.466 RESID 307 (A): HA 4.542 4.542 4.582 -0.040 RESID 307 (A): CA 49.907 49.907 51.279 -1.372 RESID 307 (A): CB 23.023 23.023 19.777 3.245 RESID 308 (S): HA 4.251 4.251 4.579 -0.328 RESID 308 (S): CA 57.980 57.980 57.665 0.315 RESID 308 (S): CB 63.478 63.478 63.603 -0.125 RESID 309 (N): N 123.646 123.646 125.493 -1.847 RESID 309 (N): HA 4.784 4.784 4.731 0.053 RESID 309 (N): CA 54.492 54.492 53.488 1.004 RESID 309 (N): CB 39.560 39.560 38.257 1.303 RESID 310 (A): N 122.194 122.194 122.471 -0.277 RESID 310 (A): HA 4.245 4.245 4.456 -0.211 RESID 310 (A): CA 53.563 53.563 52.012 1.551 RESID 310 (A): CB 19.267 19.267 19.081 0.187 RESID 311 (T): N 105.411 105.411 113.281 -7.870 RESID 311 (T): HA 5.040 5.040 4.714 0.326 RESID 311 (T): CA 57.064 57.064 59.214 -2.150 RESID 311 (T): CB 69.800 69.800 70.348 -0.548 RESID 312 (P): HA 4.142 4.142 4.291 -0.149 RESID 312 (P): CA 65.230 65.230 63.809 1.421 RESID 312 (P): CB 31.320 31.320 32.116 -0.796 RESID 313 (E): N 118.377 118.377 119.969 -1.592 RESID 313 (E): HA 4.066 4.066 4.259 -0.193 RESID 313 (E): CA 59.720 59.720 56.574 3.146 RESID 313 (E): CB 28.430 28.430 29.336 -0.906 RESID 314 (G): N 111.905 111.905 109.790 2.115 RESID 314 (G): CA 46.818 46.818 44.774 2.044 RESID 315 (R): N 119.012 119.012 121.032 -2.020 RESID 315 (R): HA 4.048 4.048 4.108 -0.060 RESID 315 (R): CA 60.601 60.601 56.085 4.516 RESID 315 (R): CB 30.600 30.600 30.438 0.162 RESID 316 (A): N 116.527 116.527 124.336 -7.809 RESID 316 (A): HA 3.950 3.950 4.207 -0.257 RESID 316 (A): CA 54.564 54.564 52.918 1.646 RESID 316 (A): CB 17.895 17.895 18.965 -1.071 RESID 317 (K): N 117.255 117.255 119.582 -2.327 RESID 317 (K): HA 4.038 4.038 4.319 -0.281 RESID 317 (K): CA 57.621 57.621 56.054 1.567 RESID 317 (K): CB 32.510 32.510 32.449 0.061 RESID 318 (N): N 114.158 114.158 119.160 -5.002 RESID 318 (N): HA 4.566 4.566 4.540 0.026 RESID 318 (N): CA 54.640 54.640 53.396 1.244 RESID 318 (N): CB 37.809 37.809 38.478 -0.669 RESID 319 (R): N 118.146 118.146 122.702 -4.556 RESID 319 (R): HA 4.210 4.210 4.385 -0.175 RESID 319 (R): CA 56.000 56.000 55.654 0.346 RESID 319 (R): CB 29.168 29.168 29.953 -0.786 RESID 320 (R): N 121.512 121.512 123.967 -2.455 RESID 320 (R): HA 5.519 5.519 5.292 0.227 RESID 320 (R): CA 54.560 54.560 55.206 -0.646 RESID 320 (R): CB 32.000 32.000 31.877 0.123 RESID 321 (V): N 116.321 116.321 122.789 -6.468 RESID 321 (V): HA 5.637 5.637 4.686 0.951 RESID 321 (V): CA 59.400 59.400 61.758 -2.358 RESID 321 (V): CB 36.540 36.540 33.884 2.656 RESID 322 (E): N 123.621 123.621 125.166 -1.545 RESID 322 (E): HA 5.040 5.040 4.858 0.182 RESID 322 (E): CA 54.600 54.600 56.360 -1.760 RESID 322 (E): CB 33.174 33.174 31.088 2.086 RESID 323 (I): N 121.679 121.679 125.588 -3.909 RESID 323 (I): HA 4.466 4.466 4.471 -0.005 RESID 323 (I): CA 61.390 61.390 60.317 1.073 RESID 323 (I): CB 38.970 38.970 38.040 0.930 RESID 324 (V): N 130.199 130.199 126.408 3.791 RESID 324 (V): HA 4.719 4.719 4.716 0.003 RESID 324 (V): CA 61.240 61.240 60.788 0.452 RESID 324 (V): CB 34.700 34.700 31.997 2.703 RESID 325 (V): N 126.689 126.689 126.096 0.593 RESID 325 (V): HA 4.303 4.303 4.543 -0.240 RESID 325 (V): CA 61.926 61.926 62.346 -0.420 RESID 325 (V): CB 32.650 32.650 31.599 1.051 N HA C CA CB H RESID 198 (A): 3.743 ----- ----- -0.538 -0.837 ----- RESID 200 (P): ----- 0.106 ----- 0.050 -0.157 ----- RESID 201 (G): -1.665 ----- ----- 0.183 ----- ----- RESID 203 (P): ----- -0.120 ----- 0.295 -0.364 ----- RESID 204 (A): 1.614 0.068 ----- -0.360 0.311 ----- RESID 205 (S): -1.284 0.022 ----- 0.164 0.477 ----- RESID 206 (G): -2.994 ----- ----- -0.789 ----- ----- RESID 208 (C): -6.209 0.007 ----- -3.428 13.234 ----- RESID 209 (A): -1.692 -0.455 ----- 0.612 -0.328 ----- RESID 210 (D): -0.453 -0.127 ----- -0.487 -2.048 ----- RESID 211 (L): -1.755 -0.117 ----- 1.750 0.299 ----- RESID 212 (Q): -1.317 -0.286 ----- 2.252 0.176 ----- RESID 213 (S): 0.716 -0.152 ----- -2.427 0.057 ----- RESID 214 (A): 1.057 -0.059 ----- 2.495 -0.146 ----- RESID 215 (I): -3.783 -0.260 ----- 3.368 0.614 ----- RESID 216 (N): -0.243 -0.103 ----- 1.859 -0.887 ----- RESID 217 (A): -0.393 0.011 ----- 1.426 -0.618 ----- RESID 218 (V): -4.028 0.059 ----- 1.226 0.465 ----- RESID 219 (T): -4.142 -0.119 ----- 1.150 -0.775 ----- RESID 220 (G): 0.362 ----- ----- 1.619 ----- ----- RESID 221 (G): 0.323 ----- ----- -1.191 ----- ----- RESID 222 (P): ----- -0.173 ----- 0.170 0.418 ----- RESID 223 (I): 2.147 -0.367 ----- -0.637 -0.619 ----- RESID 224 (A): 0.845 0.041 ----- 0.371 1.739 ----- RESID 225 (F): -2.113 -0.205 ----- -0.339 1.585 ----- RESID 226 (G): -2.622 ----- ----- -0.551 ----- ----- RESID 228 (D): -4.105 -0.104 ----- 0.250 -0.414 ----- RESID 229 (G): -0.789 ----- ----- 0.977 ----- ----- RESID 230 (A): 1.585 -0.165 ----- 1.117 0.949 ----- RESID 231 (S): -0.452 -0.085 ----- -0.268 0.810 ----- RESID 232 (L): 1.959 -0.748 ----- 0.345 0.695 ----- RESID 233 (I): 0.789 -0.052 ----- 0.046 -1.115 ----- RESID 234 (P): ----- -0.275 ----- 2.086 -0.188 ----- RESID 235 (A): -3.816 -0.076 ----- 1.955 0.132 ----- RESID 236 (A): -4.859 -0.245 ----- 1.671 0.832 ----- RESID 237 (Y): -4.259 -0.364 ----- 4.754 -1.488 ----- RESID 238 (E): -2.183 0.009 ----- 2.061 -0.635 ----- RESID 239 (I): -2.450 -0.466 ----- 4.132 0.714 ----- RESID 240 (L): -2.977 -0.261 ----- 1.857 0.935 ----- RESID 241 (N): 2.505 -0.190 ----- 1.911 -1.694 ----- RESID 242 (R): -0.698 -0.072 ----- 2.573 1.035 ----- RESID 243 (V): -0.047 -0.466 ----- 3.744 -0.144 ----- RESID 244 (A): -2.085 -0.369 ----- 2.361 -0.799 ----- RESID 245 (D): -3.033 -0.080 ----- 3.701 -0.833 ----- RESID 246 (K): -1.656 -0.164 ----- 1.452 -0.825 ----- RESID 247 (L): -4.033 -0.359 ----- 2.314 -0.477 ----- RESID 248 (K): -2.785 -0.135 ----- 2.037 -0.164 ----- RESID 249 (A): -5.359 0.037 ----- 0.735 -0.173 ----- RESID 250 (C): -3.607 0.125 ----- -3.816 14.729 ----- RESID 251 (P): ----- -0.022 ----- 0.674 -0.278 ----- RESID 252 (D): -4.987 0.235 ----- 0.960 0.231 ----- RESID 253 (A): 0.684 -0.202 ----- 1.277 -0.229 ----- RESID 254 (R): -0.134 0.187 ----- -1.291 1.241 ----- RESID 255 (V): -7.529 0.347 ----- -2.558 2.333 ----- RESID 256 (T): 1.139 0.188 ----- -0.195 1.123 ----- RESID 257 (I): -0.713 0.130 ----- -1.751 -2.107 ----- RESID 258 (N): -0.158 0.378 ----- -0.447 2.112 ----- RESID 259 (G): -0.924 ----- ----- -0.235 ----- ----- RESID 260 (Y): -0.342 0.611 ----- -0.322 3.964 ----- RESID 261 (T): -4.766 -0.243 ----- -1.593 1.786 ----- RESID 262 (D): -5.338 -0.041 ----- 0.502 -0.493 ----- RESID 263 (N): -6.612 0.165 ----- -0.754 -0.276 ----- RESID 264 (T): 0.488 -0.150 ----- 0.418 0.454 ----- RESID 265 (G): 0.319 ----- ----- 0.008 ----- ----- RESID 266 (S): -1.482 0.023 ----- -0.647 0.371 ----- RESID 268 (G): -4.765 ----- ----- 1.088 ----- ----- RESID 269 (I): -2.882 -0.023 ----- 0.863 0.925 ----- RESID 270 (N): 0.852 -0.013 ----- 1.789 -0.079 ----- RESID 271 (I): -1.681 -0.478 ----- 4.723 -1.078 ----- RESID 272 (P): ----- 0.258 ----- 1.004 -1.173 ----- RESID 273 (L): -1.337 -0.035 ----- 2.157 0.728 ----- RESID 274 (S): -0.964 -0.355 ----- 3.188 ----- ----- RESID 275 (A): 2.492 -0.253 ----- 2.069 -0.798 ----- RESID 276 (Q): 1.233 -0.062 ----- 1.435 -1.054 ----- RESID 277 (R): -1.954 -0.377 ----- 3.441 -0.486 ----- RESID 278 (A): -5.199 -0.186 ----- 1.211 -0.460 ----- RESID 279 (K): -1.044 -0.286 ----- 1.458 0.229 ----- RESID 280 (I): -2.748 0.029 ----- 2.814 0.394 ----- RESID 281 (V): -1.944 -0.251 ----- 1.917 0.357 ----- RESID 282 (A): -0.207 -0.302 ----- 2.579 0.869 ----- RESID 283 (D): -2.387 -0.229 ----- 2.200 -1.183 ----- RESID 284 (Y): 1.150 -0.210 ----- 3.558 -0.158 ----- RESID 285 (L): -2.565 -0.234 ----- 3.233 -0.322 ----- RESID 286 (V): 0.040 0.400 ----- 2.021 0.714 ----- RESID 287 (A): 2.377 -0.126 ----- 1.422 -1.602 ----- RESID 288 (R): -4.497 -0.039 ----- -2.296 -1.460 ----- RESID 289 (G): -3.007 ----- ----- 0.769 ----- ----- RESID 290 (V): 2.321 -0.504 ----- 1.341 -0.988 ----- RESID 291 (A): 0.150 -0.377 ----- 1.173 -0.823 ----- RESID 292 (G): 1.408 ----- ----- 2.441 ----- ----- RESID 293 (D): -3.447 0.160 ----- 0.187 -2.018 ----- RESID 294 (H): -0.945 -0.199 ----- -0.569 -2.387 ----- RESID 295 (I): -3.331 0.290 ----- -0.304 2.747 ----- RESID 296 (A): 0.853 0.155 ----- -0.951 1.968 ----- RESID 297 (T): -2.234 0.123 ----- -1.918 0.937 ----- RESID 298 (V): 0.695 -0.127 ----- -0.010 1.165 ----- RESID 299 (G): -0.454 ----- ----- 1.051 ----- ----- RESID 300 (L): 1.566 -0.195 ----- -0.889 -0.028 ----- RESID 301 (G): -1.049 ----- ----- 1.203 ----- ----- RESID 302 (S): 3.126 -0.295 ----- -0.093 0.849 ----- RESID 303 (V): -2.989 -0.241 ----- -1.453 0.470 ----- RESID 304 (N): -6.469 -0.797 ----- 1.581 -1.076 ----- RESID 305 (P): ----- -0.655 ----- 1.200 -1.898 ----- RESID 306 (I): -0.233 -0.180 ----- -0.133 0.939 ----- RESID 307 (A): 4.466 -0.040 ----- -1.372 3.245 ----- RESID 308 (S): ----- -0.328 ----- 0.315 -0.125 ----- RESID 309 (N): -1.847 0.053 ----- 1.004 1.303 ----- RESID 310 (A): -0.277 -0.211 ----- 1.551 0.187 ----- RESID 311 (T): -7.870 0.326 ----- -2.150 -0.548 ----- RESID 312 (P): ----- -0.149 ----- 1.421 -0.796 ----- RESID 313 (E): -1.592 -0.193 ----- 3.146 -0.906 ----- RESID 314 (G): 2.115 ----- ----- 2.044 ----- ----- RESID 315 (R): -2.020 -0.060 ----- 4.516 0.162 ----- RESID 316 (A): -7.809 -0.257 ----- 1.646 -1.071 ----- RESID 317 (K): -2.327 -0.281 ----- 1.567 0.061 ----- RESID 318 (N): -5.002 0.026 ----- 1.244 -0.669 ----- RESID 319 (R): -4.556 -0.175 ----- 0.346 -0.786 ----- RESID 320 (R): -2.455 0.227 ----- -0.646 0.123 ----- RESID 321 (V): -6.468 0.951 ----- -2.358 2.656 ----- RESID 322 (E): -1.545 0.182 ----- -1.760 2.086 ----- RESID 323 (I): -3.909 -0.005 ----- 1.073 0.930 ----- RESID 324 (V): 3.791 0.003 ----- 0.452 2.703 ----- RESID 325 (V): 0.593 -0.240 ----- -0.420 1.051 ----- DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 114 Average Difference: 1.521 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 135 Average Difference: 0.093 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.838 ppm Count: 124 Average Difference: -0.796 +/- 1.664 ppm DATA CS_STAT_INFO CB RMS: 2.231 ppm Count: 109 Average Difference: -0.340 +/- 2.215 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.902 -0.525 RESID 197 (Q): CA 55.439 55.439 55.711 -0.272 RESID 197 (Q): CB 29.761 29.761 30.349 -0.588 RESID 198 (A): N 127.887 127.887 126.993 0.894 RESID 198 (A): CA 50.344 50.344 50.758 -0.414 RESID 198 (A): CB 17.659 17.659 18.771 -1.112 RESID 200 (P): HA 4.432 4.432 4.452 -0.020 RESID 200 (P): CA 63.102 63.102 63.109 -0.007 RESID 200 (P): CB 32.036 32.036 32.491 -0.455 RESID 201 (G): N 108.979 108.979 112.334 -3.355 RESID 201 (G): CA 44.250 44.250 44.512 -0.262 RESID 203 (P): HA 4.416 4.416 4.501 -0.085 RESID 203 (P): CA 62.677 62.677 62.483 0.194 RESID 203 (P): CB 31.706 31.706 32.312 -0.607 RESID 204 (A): N 124.349 124.349 124.435 -0.086 RESID 204 (A): HA 4.306 4.306 4.731 -0.425 RESID 204 (A): CA 52.248 52.248 51.136 1.112 RESID 204 (A): CB 19.019 19.019 19.713 -0.694 RESID 205 (S): N 114.233 114.233 117.388 -3.155 RESID 205 (S): HA 4.499 4.499 4.657 -0.158 RESID 205 (S): CA 57.731 57.731 57.517 0.214 RESID 205 (S): CB 64.400 64.400 64.189 0.211 RESID 206 (G): N 110.371 110.371 113.871 -3.500 RESID 206 (G): CA 44.915 44.915 44.819 0.096 RESID 208 (C): N 116.166 116.166 121.540 -5.374 RESID 208 (C): HA 4.685 4.685 4.906 -0.221 RESID 208 (C): CA 54.486 54.486 57.892 -3.406 RESID 208 (C): CB 40.730 40.730 28.191 12.539 RESID 209 (A): N 123.897 123.897 125.624 -1.727 RESID 209 (A): HA 4.120 4.120 4.436 -0.316 RESID 209 (A): CA 53.510 53.510 53.214 0.296 RESID 209 (A): CB 18.828 18.828 19.075 -0.247 RESID 210 (D): N 119.630 119.630 117.005 2.625 RESID 210 (D): HA 4.710 4.710 4.722 -0.012 RESID 210 (D): CA 53.293 53.293 54.008 -0.715 RESID 210 (D): CB 39.730 39.730 41.292 -1.562 RESID 211 (L): N 121.167 121.167 125.660 -4.493 RESID 211 (L): HA 4.102 4.102 4.218 -0.116 RESID 211 (L): CA 57.840 57.840 56.048 1.792 RESID 211 (L): CB 42.578 42.578 42.615 -0.037 RESID 212 (Q): N 118.389 118.389 119.807 -1.418 RESID 212 (Q): HA 3.827 3.827 4.148 -0.321 RESID 212 (Q): CA 59.127 59.127 56.928 2.199 RESID 212 (Q): CB 28.569 28.569 28.707 -0.138 RESID 213 (S): N 114.847 114.847 114.851 -0.004 RESID 213 (S): HA 4.185 4.185 4.326 -0.141 RESID 213 (S): CA 56.081 56.081 58.644 -2.563 RESID 213 (S): CB 63.521 63.521 63.281 0.241 RESID 214 (A): N 125.343 125.343 122.968 2.375 RESID 214 (A): HA 4.254 4.254 4.301 -0.047 RESID 214 (A): CA 54.780 54.780 52.161 2.619 RESID 214 (A): CB 18.584 18.584 18.925 -0.341 RESID 215 (I): N 118.410 118.410 123.278 -4.868 RESID 215 (I): HA 3.705 3.705 3.889 -0.184 RESID 215 (I): CA 64.890 64.890 61.617 3.273 RESID 215 (I): CB 37.135 37.135 36.599 0.536 RESID 216 (N): N 121.431 121.431 121.698 -0.267 RESID 216 (N): HA 4.585 4.585 4.640 -0.055 RESID 216 (N): CA 55.280 55.280 53.552 1.728 RESID 216 (N): CB 36.702 36.702 37.595 -0.893 RESID 217 (A): N 122.377 122.377 122.380 -0.003 RESID 217 (A): HA 4.246 4.246 4.246 0.000 RESID 217 (A): CA 54.374 54.374 52.736 1.637 RESID 217 (A): CB 18.000 18.000 18.789 -0.789 RESID 218 (V): N 116.094 116.094 119.856 -3.762 RESID 218 (V): HA 3.981 3.981 3.934 0.047 RESID 218 (V): CA 64.440 64.440 63.190 1.250 RESID 218 (V): CB 32.200 32.200 31.774 0.426 RESID 219 (T): N 109.092 109.092 112.978 -3.886 RESID 219 (T): HA 4.146 4.146 4.247 -0.101 RESID 219 (T): CA 63.510 63.510 62.434 1.076 RESID 219 (T): CB 68.350 68.350 69.082 -0.732 RESID 220 (G): N 110.455 110.455 110.642 -0.187 RESID 220 (G): CA 46.240 46.240 44.577 1.663 RESID 221 (G): N 108.204 108.204 108.029 0.175 RESID 221 (G): CA 43.540 43.540 44.756 -1.216 RESID 222 (P): HA 4.638 4.638 4.774 -0.136 RESID 222 (P): CA 62.390 62.390 62.063 0.327 RESID 222 (P): CB 33.000 33.000 32.598 0.402 RESID 223 (I): N 123.089 123.089 121.340 1.749 RESID 223 (I): HA 4.039 4.039 4.310 -0.271 RESID 223 (I): CA 59.690 59.690 60.417 -0.728 RESID 223 (I): CB 36.510 36.510 36.635 -0.125 RESID 224 (A): N 130.426 130.426 129.925 0.501 RESID 224 (A): HA 4.781 4.781 4.583 0.198 RESID 224 (A): CA 51.779 51.779 51.435 0.343 RESID 224 (A): CB 21.240 21.240 19.272 1.968 RESID 225 (F): N 117.863 117.863 120.956 -3.093 RESID 225 (F): HA 4.700 4.700 4.553 0.147 RESID 225 (F): CA 56.761 56.761 57.001 -0.240 RESID 225 (F): CB 41.967 41.967 40.364 1.603 RESID 226 (G): N 107.033 107.033 109.453 -2.420 RESID 226 (G): CA 44.486 44.486 44.780 -0.294 RESID 228 (D): N 117.058 117.058 120.369 -3.311 RESID 228 (D): HA 4.480 4.480 4.515 -0.035 RESID 228 (D): CA 54.210 54.210 54.187 0.023 RESID 228 (D): CB 40.380 40.380 41.146 -0.766 RESID 229 (G): N 108.171 108.171 109.393 -1.222 RESID 229 (G): CA 45.747 45.747 44.442 1.305 RESID 230 (A): N 123.375 123.375 125.376 -2.001 RESID 230 (A): HA 4.477 4.477 4.828 -0.351 RESID 230 (A): CA 52.924 52.924 51.924 1.000 RESID 230 (A): CB 20.128 20.128 19.232 0.896 RESID 231 (S): N 112.879 112.879 116.814 -3.935 RESID 231 (S): HA 4.697 4.697 4.754 -0.057 RESID 231 (S): CA 57.150 57.150 57.706 -0.556 RESID 231 (S): CB 64.767 64.767 64.132 0.635 RESID 232 (L): N 123.466 123.466 124.329 -0.863 RESID 232 (L): HA 3.774 3.774 4.127 -0.353 RESID 232 (L): CA 54.247 54.247 53.973 0.274 RESID 232 (L): CB 42.020 42.020 41.666 0.354 RESID 233 (I): N 118.405 118.405 119.472 -1.067 RESID 233 (I): HA 4.445 4.445 4.482 -0.037 RESID 233 (I): CA 59.967 59.967 59.945 0.022 RESID 233 (I): CB 36.666 36.666 37.891 -1.225 RESID 234 (P): HA 4.175 4.175 4.290 -0.115 RESID 234 (P): CA 66.400 66.400 64.509 1.891 RESID 234 (P): CB 31.590 31.590 31.779 -0.188 RESID 235 (A): N 117.839 117.839 122.643 -4.804 RESID 235 (A): HA 4.161 4.161 4.090 0.071 RESID 235 (A): CA 54.320 54.320 52.247 2.073 RESID 235 (A): CB 18.644 18.644 18.252 0.393 RESID 236 (A): N 118.179 118.179 122.402 -4.223 RESID 236 (A): HA 4.047 4.047 3.935 0.112 RESID 236 (A): CA 54.030 54.030 52.221 1.809 RESID 236 (A): CB 19.070 19.070 18.287 0.783 RESID 237 (Y): N 116.370 116.370 119.362 -2.992 RESID 237 (Y): HA 3.655 3.655 4.013 -0.358 RESID 237 (Y): CA 62.669 62.669 57.854 4.815 RESID 237 (Y): CB 36.626 36.626 38.134 -1.508 RESID 238 (E): N 117.717 117.717 120.741 -3.024 RESID 238 (E): HA 4.180 4.180 4.203 -0.023 RESID 238 (E): CA 59.180 59.180 56.691 2.490 RESID 238 (E): CB 29.000 29.000 29.825 -0.825 RESID 239 (I): N 118.657 118.657 120.308 -1.651 RESID 239 (I): HA 3.542 3.542 3.950 -0.408 RESID 239 (I): CA 65.460 65.460 61.610 3.850 RESID 239 (I): CB 38.600 38.600 37.878 0.722 RESID 240 (L): N 119.111 119.111 121.879 -2.768 RESID 240 (L): HA 3.953 3.953 4.197 -0.244 RESID 240 (L): CA 57.730 57.730 55.175 2.555 RESID 240 (L): CB 41.790 41.790 41.561 0.229 RESID 241 (N): N 121.146 121.146 119.712 1.434 RESID 241 (N): HA 4.400 4.400 4.710 -0.310 RESID 241 (N): CA 56.200 56.200 54.353 1.847 RESID 241 (N): CB 36.750 36.750 38.885 -2.135 RESID 242 (R): N 120.168 120.168 120.504 -0.336 RESID 242 (R): HA 4.274 4.274 4.389 -0.115 RESID 242 (R): CA 59.280 59.280 56.324 2.956 RESID 242 (R): CB 31.240 31.240 30.182 1.058 RESID 243 (V): N 121.717 121.717 121.923 -0.206 RESID 243 (V): HA 3.365 3.365 3.727 -0.362 RESID 243 (V): CA 67.490 67.490 63.454 4.036 RESID 243 (V): CB 31.104 31.104 31.733 -0.629 RESID 244 (A): N 120.953 120.953 123.307 -2.354 RESID 244 (A): HA 3.797 3.797 4.108 -0.311 RESID 244 (A): CA 55.500 55.500 53.307 2.193 RESID 244 (A): CB 17.992 17.992 18.853 -0.861 RESID 245 (D): N 116.527 116.527 120.245 -3.718 RESID 245 (D): HA 4.364 4.364 4.496 -0.132 RESID 245 (D): CA 57.840 57.840 54.232 3.608 RESID 245 (D): CB 40.200 40.200 41.282 -1.082 RESID 246 (K): N 119.099 119.099 120.005 -0.906 RESID 246 (K): HA 4.098 4.098 4.236 -0.138 RESID 246 (K): CA 58.100 58.100 56.213 1.887 RESID 246 (K): CB 31.389 31.389 32.473 -1.084 RESID 247 (L): N 117.724 117.724 122.124 -4.400 RESID 247 (L): HA 3.932 3.932 4.219 -0.287 RESID 247 (L): CA 57.450 57.450 55.307 2.143 RESID 247 (L): CB 41.200 41.200 41.574 -0.374 RESID 248 (K): N 118.214 118.214 121.016 -2.802 RESID 248 (K): HA 3.912 3.912 4.168 -0.256 RESID 248 (K): CA 59.130 59.130 57.135 1.995 RESID 248 (K): CB 32.180 32.180 32.314 -0.134 RESID 249 (A): N 118.186 118.186 123.504 -5.318 RESID 249 (A): HA 4.288 4.288 4.199 0.089 RESID 249 (A): CA 52.800 52.800 52.326 0.474 RESID 249 (A): CB 18.728 18.728 18.869 -0.141 RESID 250 (C): N 116.796 116.796 120.558 -3.762 RESID 250 (C): HA 5.141 5.141 5.127 0.014 RESID 250 (C): CA 52.688 52.688 57.001 -4.313 RESID 250 (C): CB 41.797 41.797 26.980 14.817 RESID 251 (P): HA 4.375 4.375 4.553 -0.178 RESID 251 (P): CA 64.520 64.520 63.584 0.935 RESID 251 (P): CB 31.680 31.680 31.904 -0.224 RESID 252 (D): N 115.318 115.318 120.128 -4.810 RESID 252 (D): HA 4.776 4.776 4.551 0.225 RESID 252 (D): CA 54.470 54.470 53.757 0.713 RESID 252 (D): CB 40.969 40.969 40.809 0.160 RESID 253 (A): N 123.618 123.618 123.659 -0.041 RESID 253 (A): HA 4.262 4.262 4.601 -0.339 RESID 253 (A): CA 52.758 52.758 51.417 1.341 RESID 253 (A): CB 19.378 19.378 19.608 -0.230 RESID 254 (R): N 121.112 121.112 121.524 -0.412 RESID 254 (R): HA 5.067 5.067 4.663 0.404 RESID 254 (R): CA 54.238 54.238 55.075 -0.837 RESID 254 (R): CB 32.184 32.184 30.857 1.327 RESID 255 (V): N 114.641 114.641 121.540 -6.899 RESID 255 (V): HA 5.165 5.165 4.723 0.442 RESID 255 (V): CA 58.824 58.824 61.658 -2.834 RESID 255 (V): CB 35.870 35.870 32.771 3.099 RESID 256 (T): N 123.180 123.180 122.420 0.760 RESID 256 (T): HA 4.858 4.858 4.765 0.093 RESID 256 (T): CA 61.924 61.924 62.174 -0.250 RESID 256 (T): CB 70.417 70.417 69.037 1.380 RESID 257 (I): N 127.385 127.385 128.476 -1.091 RESID 257 (I): HA 4.530 4.530 4.513 0.017 RESID 257 (I): CA 58.711 58.711 60.507 -1.796 RESID 257 (I): CB 36.400 36.400 38.633 -2.233 RESID 258 (N): N 125.798 125.798 125.806 -0.008 RESID 258 (N): HA 5.490 5.490 5.234 0.256 RESID 258 (N): CA 51.600 51.600 51.996 -0.396 RESID 258 (N): CB 41.320 41.320 39.350 1.970 RESID 259 (G): N 109.882 109.882 110.614 -0.732 RESID 259 (G): CA 44.130 44.130 44.468 -0.338 RESID 260 (Y): N 118.593 118.593 119.409 -0.816 RESID 260 (Y): HA 5.542 5.542 5.004 0.538 RESID 260 (Y): CA 57.140 57.140 56.827 0.313 RESID 260 (Y): CB 44.718 44.718 40.784 3.934 RESID 261 (T): N 112.242 112.242 115.108 -2.866 RESID 261 (T): HA 4.328 4.328 4.570 -0.242 RESID 261 (T): CA 59.720 59.720 61.365 -1.645 RESID 261 (T): CB 71.480 71.480 70.214 1.266 RESID 262 (D): N 117.333 117.333 122.380 -5.047 RESID 262 (D): HA 4.711 4.711 4.732 -0.021 RESID 262 (D): CA 54.083 54.083 53.290 0.793 RESID 262 (D): CB 41.565 41.565 41.781 -0.216 RESID 263 (N): N 113.654 113.654 121.193 -7.539 RESID 263 (N): HA 4.784 4.784 4.661 0.123 RESID 263 (N): CA 52.209 52.209 53.459 -1.250 RESID 263 (N): CB 38.150 38.150 38.292 -0.142 RESID 264 (T): N 114.460 114.460 116.404 -1.944 RESID 264 (T): HA 4.093 4.093 4.276 -0.183 RESID 264 (T): CA 63.363 63.363 62.234 1.129 RESID 264 (T): CB 69.800 69.800 69.112 0.688 RESID 265 (G): N 109.094 109.094 109.511 -0.417 RESID 265 (G): CA 44.469 44.469 44.151 0.319 RESID 266 (S): N 114.686 114.686 115.397 -0.711 RESID 266 (S): HA 4.630 4.630 4.658 -0.028 RESID 266 (S): CA 57.020 57.020 57.793 -0.773 RESID 266 (S): CB 64.340 64.340 63.870 0.470 RESID 268 (G): N 104.851 104.851 109.568 -4.717 RESID 268 (G): CA 46.240 46.240 44.762 1.478 RESID 269 (I): N 118.487 118.487 120.148 -1.661 RESID 269 (I): HA 4.216 4.216 4.212 0.004 RESID 269 (I): CA 61.600 61.600 60.887 0.713 RESID 269 (I): CB 38.620 38.620 38.371 0.249 RESID 270 (N): N 120.261 120.261 120.076 0.185 RESID 270 (N): HA 4.542 4.542 4.637 -0.095 RESID 270 (N): CA 55.530 55.530 54.115 1.415 RESID 270 (N): CB 38.270 38.270 38.408 -0.138 RESID 271 (I): N 120.387 120.387 121.817 -1.430 RESID 271 (I): HA 3.594 3.594 4.075 -0.481 RESID 271 (I): CA 67.425 67.425 62.487 4.938 RESID 271 (I): CB 35.160 35.160 36.211 -1.051 RESID 272 (P): HA 4.455 4.455 4.219 0.236 RESID 272 (P): CA 65.930 65.930 64.971 0.959 RESID 272 (P): CB 30.300 30.300 31.424 -1.124 RESID 273 (L): N 119.501 119.501 120.968 -1.467 RESID 273 (L): HA 4.178 4.178 4.283 -0.105 RESID 273 (L): CA 58.310 58.310 55.786 2.524 RESID 273 (L): CB 42.370 42.370 41.781 0.589 RESID 274 (S): N 115.306 115.306 117.071 -1.765 RESID 274 (S): HA 3.759 3.759 4.146 -0.387 RESID 274 (S): CA 62.066 62.066 59.087 2.979 RESID 275 (A): N 127.532 127.532 125.049 2.483 RESID 275 (A): HA 3.858 3.858 4.136 -0.278 RESID 275 (A): CA 54.780 54.780 52.541 2.239 RESID 275 (A): CB 17.477 17.477 18.243 -0.766 RESID 276 (Q): N 120.144 120.144 119.439 0.705 RESID 276 (Q): HA 4.072 4.072 4.145 -0.073 RESID 276 (Q): CA 58.534 58.534 57.362 1.172 RESID 276 (Q): CB 27.601 27.601 28.570 -0.969 RESID 277 (R): N 118.459 118.459 120.275 -1.816 RESID 277 (R): HA 3.854 3.854 4.146 -0.292 RESID 277 (R): CA 60.070 60.070 57.104 2.966 RESID 277 (R): CB 28.708 28.708 29.425 -0.718 RESID 278 (A): N 119.120 119.120 124.220 -5.100 RESID 278 (A): HA 3.986 3.986 4.115 -0.129 RESID 278 (A): CA 55.013 55.013 53.525 1.488 RESID 278 (A): CB 18.092 18.092 18.576 -0.484 RESID 279 (K): N 119.187 119.187 120.243 -1.056 RESID 279 (K): HA 3.962 3.962 4.245 -0.283 RESID 279 (K): CA 59.201 59.201 57.730 1.471 RESID 279 (K): CB 32.410 32.410 32.175 0.235 RESID 280 (I): N 118.993 118.993 121.496 -2.503 RESID 280 (I): HA 3.961 3.961 3.961 0.000 RESID 280 (I): CA 65.018 65.018 62.362 2.656 RESID 280 (I): CB 38.270 38.270 37.911 0.359 RESID 281 (V): N 119.358 119.358 121.589 -2.231 RESID 281 (V): HA 3.618 3.618 3.920 -0.302 RESID 281 (V): CA 66.677 66.677 64.770 1.907 RESID 281 (V): CB 31.316 31.316 31.283 0.033 RESID 282 (A): N 123.408 123.408 123.151 0.257 RESID 282 (A): HA 3.852 3.852 4.091 -0.239 RESID 282 (A): CA 56.070 56.070 53.649 2.421 RESID 282 (A): CB 19.535 19.535 18.713 0.822 RESID 283 (D): N 116.302 116.302 118.830 -2.528 RESID 283 (D): HA 4.278 4.278 4.532 -0.254 RESID 283 (D): CA 57.020 57.020 54.728 2.292 RESID 283 (D): CB 39.683 39.683 40.975 -1.292 RESID 284 (Y): N 122.837 122.837 121.167 1.670 RESID 284 (Y): HA 4.175 4.175 4.382 -0.207 RESID 284 (Y): CA 62.410 62.410 58.211 4.199 RESID 284 (Y): CB 38.390 38.390 38.536 -0.146 RESID 285 (L): N 117.871 117.871 120.102 -2.231 RESID 285 (L): HA 3.825 3.825 4.166 -0.341 RESID 285 (L): CA 58.334 58.334 55.360 2.974 RESID 285 (L): CB 41.080 41.080 41.640 -0.560 RESID 286 (V): N 121.020 121.020 120.112 0.908 RESID 286 (V): HA 4.365 4.365 3.920 0.445 RESID 286 (V): CA 65.290 65.290 62.223 3.067 RESID 286 (V): CB 31.830 31.830 31.749 0.081 RESID 287 (A): N 125.605 125.605 123.488 2.117 RESID 287 (A): HA 4.097 4.097 4.282 -0.185 RESID 287 (A): CA 54.656 54.656 53.071 1.585 RESID 287 (A): CB 16.985 16.985 18.471 -1.486 RESID 288 (R): N 114.868 114.868 119.358 -4.490 RESID 288 (R): HA 4.187 4.187 4.259 -0.072 RESID 288 (R): CA 53.510 53.510 55.687 -2.177 RESID 288 (R): CB 28.900 28.900 30.258 -1.358 RESID 289 (G): N 105.902 105.902 109.622 -3.720 RESID 289 (G): CA 45.170 45.170 44.421 0.749 RESID 290 (V): N 123.863 123.863 122.772 1.091 RESID 290 (V): HA 3.670 3.670 4.167 -0.497 RESID 290 (V): CA 62.978 62.978 61.180 1.798 RESID 290 (V): CB 31.240 31.240 31.937 -0.697 RESID 291 (A): N 130.779 130.779 130.876 -0.097 RESID 291 (A): HA 4.113 4.113 4.332 -0.219 RESID 291 (A): CA 52.807 52.807 51.562 1.245 RESID 291 (A): CB 18.490 18.490 18.780 -0.290 RESID 292 (G): N 112.046 112.046 110.775 1.271 RESID 292 (G): CA 47.561 47.561 45.151 2.410 RESID 293 (D): N 115.754 115.754 119.560 -3.806 RESID 293 (D): HA 4.658 4.658 4.588 0.070 RESID 293 (D): CA 54.210 54.210 53.944 0.266 RESID 293 (D): CB 38.751 38.751 40.933 -2.182 RESID 294 (H): N 117.998 117.998 118.138 -0.140 RESID 294 (H): HA 4.639 4.639 4.641 -0.002 RESID 294 (H): CA 55.295 55.295 55.493 -0.198 RESID 294 (H): CB 28.190 28.190 29.957 -1.767 RESID 295 (I): N 118.649 118.649 122.029 -3.380 RESID 295 (I): HA 4.813 4.813 4.535 0.278 RESID 295 (I): CA 60.300 60.300 60.533 -0.233 RESID 295 (I): CB 41.260 41.260 38.786 2.474 RESID 296 (A): N 130.487 130.487 129.794 0.693 RESID 296 (A): HA 4.886 4.886 4.769 0.117 RESID 296 (A): CA 50.340 50.340 51.294 -0.953 RESID 296 (A): CB 21.650 21.650 19.948 1.702 RESID 297 (T): N 113.543 113.543 116.668 -3.125 RESID 297 (T): HA 5.045 5.045 4.982 0.063 RESID 297 (T): CA 60.060 60.060 61.836 -1.776 RESID 297 (T): CB 70.543 70.543 69.698 0.844 RESID 298 (V): N 124.654 124.654 124.020 0.634 RESID 298 (V): HA 4.196 4.196 4.316 -0.120 RESID 298 (V): CA 61.710 61.710 61.696 0.014 RESID 298 (V): CB 35.340 35.340 34.295 1.045 RESID 299 (G): N 113.806 113.806 113.938 -0.132 RESID 299 (G): CA 45.590 45.590 44.501 1.089 RESID 300 (L): N 125.413 125.413 123.595 1.818 RESID 300 (L): HA 4.329 4.329 4.530 -0.201 RESID 300 (L): CA 54.210 54.210 55.141 -0.931 RESID 300 (L): CB 41.790 41.790 41.662 0.128 RESID 301 (G): N 108.917 108.917 109.752 -0.835 RESID 301 (G): CA 46.197 46.197 44.669 1.528 RESID 302 (S): N 120.406 120.406 117.945 2.461 RESID 302 (S): HA 4.658 4.658 4.948 -0.290 RESID 302 (S): CA 58.025 58.025 58.017 0.008 RESID 302 (S): CB 64.348 64.348 63.398 0.951 RESID 303 (V): N 118.119 118.119 121.818 -3.699 RESID 303 (V): HA 4.132 4.132 4.387 -0.255 RESID 303 (V): CA 61.480 61.480 63.087 -1.607 RESID 303 (V): CB 32.500 32.500 31.735 0.765 RESID 304 (N): N 114.780 114.780 122.261 -7.481 RESID 304 (N): HA 4.350 4.350 5.195 -0.845 RESID 304 (N): CA 53.230 53.230 51.631 1.599 RESID 304 (N): CB 38.390 38.390 39.596 -1.206 RESID 305 (P): HA 4.336 4.336 5.082 -0.746 RESID 305 (P): CA 63.910 63.910 62.740 1.170 RESID 305 (P): CB 30.701 30.701 32.389 -1.688 RESID 306 (I): N 116.453 116.453 119.391 -2.938 RESID 306 (I): HA 4.256 4.256 4.412 -0.156 RESID 306 (I): CA 60.890 60.890 61.148 -0.258 RESID 306 (I): CB 39.000 39.000 37.942 1.058 RESID 307 (A): N 127.341 127.341 123.534 3.807 RESID 307 (A): HA 4.542 4.542 4.626 -0.084 RESID 307 (A): CA 49.907 49.907 51.456 -1.550 RESID 307 (A): CB 23.023 23.023 19.818 3.205 RESID 308 (S): HA 4.251 4.251 4.617 -0.366 RESID 308 (S): CA 57.980 57.980 57.453 0.527 RESID 308 (S): CB 63.478 63.478 63.776 -0.298 RESID 309 (N): N 123.646 123.646 123.422 0.224 RESID 309 (N): HA 4.784 4.784 4.731 0.053 RESID 309 (N): CA 54.492 54.492 53.056 1.436 RESID 309 (N): CB 39.560 39.560 38.651 0.909 RESID 310 (A): N 122.194 122.194 123.569 -1.375 RESID 310 (A): HA 4.245 4.245 4.358 -0.113 RESID 310 (A): CA 53.563 53.563 52.757 0.806 RESID 310 (A): CB 19.267 19.267 18.903 0.364 RESID 311 (T): N 105.411 105.411 112.156 -6.745 RESID 311 (T): HA 5.040 5.040 4.568 0.472 RESID 311 (T): CA 57.064 57.064 58.712 -1.648 RESID 311 (T): CB 69.800 69.800 70.351 -0.551 RESID 312 (P): HA 4.142 4.142 4.362 -0.221 RESID 312 (P): CA 65.230 65.230 63.895 1.335 RESID 312 (P): CB 31.320 31.320 32.241 -0.921 RESID 313 (E): N 118.377 118.377 120.636 -2.259 RESID 313 (E): HA 4.066 4.066 4.330 -0.264 RESID 313 (E): CA 59.720 59.720 56.489 3.231 RESID 313 (E): CB 28.430 28.430 29.436 -1.006 RESID 314 (G): N 111.905 111.905 109.135 2.770 RESID 314 (G): CA 46.818 46.818 44.860 1.958 RESID 315 (R): N 119.012 119.012 121.496 -2.484 RESID 315 (R): HA 4.048 4.048 4.256 -0.208 RESID 315 (R): CA 60.601 60.601 56.052 4.549 RESID 315 (R): CB 30.600 30.600 30.403 0.197 RESID 316 (A): N 116.527 116.527 123.794 -7.267 RESID 316 (A): HA 3.950 3.950 4.248 -0.298 RESID 316 (A): CA 54.564 54.564 52.844 1.720 RESID 316 (A): CB 17.895 17.895 18.734 -0.839 RESID 317 (K): N 117.255 117.255 119.812 -2.557 RESID 317 (K): HA 4.038 4.038 4.322 -0.284 RESID 317 (K): CA 57.621 57.621 56.057 1.564 RESID 317 (K): CB 32.510 32.510 32.461 0.049 RESID 318 (N): N 114.158 114.158 119.215 -5.057 RESID 318 (N): HA 4.566 4.566 4.611 -0.045 RESID 318 (N): CA 54.640 54.640 53.483 1.157 RESID 318 (N): CB 37.809 37.809 38.655 -0.846 RESID 319 (R): N 118.146 118.146 122.228 -4.082 RESID 319 (R): HA 4.210 4.210 4.685 -0.475 RESID 319 (R): CA 56.000 56.000 55.656 0.344 RESID 319 (R): CB 29.168 29.168 29.855 -0.687 RESID 320 (R): N 121.512 121.512 124.006 -2.494 RESID 320 (R): HA 5.519 5.519 5.026 0.493 RESID 320 (R): CA 54.560 54.560 55.252 -0.692 RESID 320 (R): CB 32.000 32.000 32.062 -0.062 RESID 321 (V): N 116.321 116.321 121.943 -5.622 RESID 321 (V): HA 5.637 5.637 4.652 0.986 RESID 321 (V): CA 59.400 59.400 61.748 -2.348 RESID 321 (V): CB 36.540 36.540 33.842 2.698 RESID 322 (E): N 123.621 123.621 124.146 -0.525 RESID 322 (E): HA 5.040 5.040 4.879 0.161 RESID 322 (E): CA 54.600 54.600 56.386 -1.786 RESID 322 (E): CB 33.174 33.174 31.588 1.586 RESID 323 (I): N 121.679 121.679 124.481 -2.802 RESID 323 (I): HA 4.466 4.466 4.572 -0.106 RESID 323 (I): CA 61.390 61.390 60.294 1.097 RESID 323 (I): CB 38.970 38.970 38.343 0.627 RESID 324 (V): N 130.199 130.199 126.573 3.626 RESID 324 (V): HA 4.719 4.719 4.805 -0.086 RESID 324 (V): CA 61.240 61.240 60.650 0.591 RESID 324 (V): CB 34.700 34.700 31.836 2.864 RESID 325 (V): N 126.689 126.689 125.635 1.054 RESID 325 (V): HA 4.303 4.303 4.389 -0.086 RESID 325 (V): CA 61.926 61.926 62.433 -0.507 RESID 325 (V): CB 32.650 32.650 31.610 1.040 N HA C CA CB H RESID 198 (A): 0.894 ----- ----- -0.414 -1.112 ----- RESID 200 (P): ----- -0.020 ----- -0.007 -0.455 ----- RESID 201 (G): -3.355 ----- ----- -0.262 ----- ----- RESID 203 (P): ----- -0.085 ----- 0.194 -0.607 ----- RESID 204 (A): -0.086 -0.425 ----- 1.112 -0.694 ----- RESID 205 (S): -3.155 -0.158 ----- 0.214 0.211 ----- RESID 206 (G): -3.500 ----- ----- 0.096 ----- ----- RESID 208 (C): -5.374 -0.221 ----- -3.406 12.539 ----- RESID 209 (A): -1.727 -0.316 ----- 0.296 -0.247 ----- RESID 210 (D): 2.625 -0.012 ----- -0.715 -1.562 ----- RESID 211 (L): -4.493 -0.116 ----- 1.792 -0.037 ----- RESID 212 (Q): -1.418 -0.321 ----- 2.199 -0.138 ----- RESID 213 (S): -0.004 -0.141 ----- -2.563 0.241 ----- RESID 214 (A): 2.375 -0.047 ----- 2.619 -0.341 ----- RESID 215 (I): -4.868 -0.184 ----- 3.273 0.536 ----- RESID 216 (N): -0.267 -0.055 ----- 1.728 -0.893 ----- RESID 217 (A): -0.003 0.000 ----- 1.637 -0.789 ----- RESID 218 (V): -3.762 0.047 ----- 1.250 0.426 ----- RESID 219 (T): -3.886 -0.101 ----- 1.076 -0.732 ----- RESID 220 (G): -0.187 ----- ----- 1.663 ----- ----- RESID 221 (G): 0.175 ----- ----- -1.216 ----- ----- RESID 222 (P): ----- -0.136 ----- 0.327 0.402 ----- RESID 223 (I): 1.749 -0.271 ----- -0.728 -0.125 ----- RESID 224 (A): 0.501 0.198 ----- 0.343 1.968 ----- RESID 225 (F): -3.093 0.147 ----- -0.240 1.603 ----- RESID 226 (G): -2.420 ----- ----- -0.294 ----- ----- RESID 228 (D): -3.311 -0.035 ----- 0.023 -0.766 ----- RESID 229 (G): -1.222 ----- ----- 1.305 ----- ----- RESID 230 (A): -2.001 -0.351 ----- 1.000 0.896 ----- RESID 231 (S): -3.935 -0.057 ----- -0.556 0.635 ----- RESID 232 (L): -0.863 -0.353 ----- 0.274 0.354 ----- RESID 233 (I): -1.067 -0.037 ----- 0.022 -1.225 ----- RESID 234 (P): ----- -0.115 ----- 1.891 -0.188 ----- RESID 235 (A): -4.804 0.071 ----- 2.073 0.393 ----- RESID 236 (A): -4.223 0.112 ----- 1.809 0.783 ----- RESID 237 (Y): -2.992 -0.358 ----- 4.815 -1.508 ----- RESID 238 (E): -3.024 -0.023 ----- 2.490 -0.825 ----- RESID 239 (I): -1.651 -0.408 ----- 3.850 0.722 ----- RESID 240 (L): -2.768 -0.244 ----- 2.555 0.229 ----- RESID 241 (N): 1.434 -0.310 ----- 1.847 -2.135 ----- RESID 242 (R): -0.336 -0.115 ----- 2.956 1.058 ----- RESID 243 (V): -0.206 -0.362 ----- 4.036 -0.629 ----- RESID 244 (A): -2.354 -0.311 ----- 2.193 -0.861 ----- RESID 245 (D): -3.718 -0.132 ----- 3.608 -1.082 ----- RESID 246 (K): -0.906 -0.138 ----- 1.887 -1.084 ----- RESID 247 (L): -4.400 -0.287 ----- 2.143 -0.374 ----- RESID 248 (K): -2.802 -0.256 ----- 1.995 -0.134 ----- RESID 249 (A): -5.318 0.089 ----- 0.474 -0.141 ----- RESID 250 (C): -3.762 0.014 ----- -4.313 14.817 ----- RESID 251 (P): ----- -0.178 ----- 0.935 -0.224 ----- RESID 252 (D): -4.810 0.225 ----- 0.713 0.160 ----- RESID 253 (A): -0.041 -0.339 ----- 1.341 -0.230 ----- RESID 254 (R): -0.412 0.404 ----- -0.837 1.327 ----- RESID 255 (V): -6.899 0.442 ----- -2.834 3.099 ----- RESID 256 (T): 0.760 0.093 ----- -0.250 1.380 ----- RESID 257 (I): -1.091 0.017 ----- -1.796 -2.233 ----- RESID 258 (N): -0.008 0.256 ----- -0.396 1.970 ----- RESID 259 (G): -0.732 ----- ----- -0.338 ----- ----- RESID 260 (Y): -0.816 0.538 ----- 0.313 3.934 ----- RESID 261 (T): -2.866 -0.242 ----- -1.645 1.266 ----- RESID 262 (D): -5.047 -0.021 ----- 0.793 -0.216 ----- RESID 263 (N): -7.539 0.123 ----- -1.250 -0.142 ----- RESID 264 (T): -1.944 -0.183 ----- 1.129 0.688 ----- RESID 265 (G): -0.417 ----- ----- 0.319 ----- ----- RESID 266 (S): -0.711 -0.028 ----- -0.773 0.470 ----- RESID 268 (G): -4.717 ----- ----- 1.478 ----- ----- RESID 269 (I): -1.661 0.004 ----- 0.713 0.249 ----- RESID 270 (N): 0.185 -0.095 ----- 1.415 -0.138 ----- RESID 271 (I): -1.430 -0.481 ----- 4.938 -1.051 ----- RESID 272 (P): ----- 0.236 ----- 0.959 -1.124 ----- RESID 273 (L): -1.467 -0.105 ----- 2.524 0.589 ----- RESID 274 (S): -1.765 -0.387 ----- 2.979 ----- ----- RESID 275 (A): 2.483 -0.278 ----- 2.239 -0.766 ----- RESID 276 (Q): 0.705 -0.073 ----- 1.172 -0.969 ----- RESID 277 (R): -1.816 -0.292 ----- 2.966 -0.718 ----- RESID 278 (A): -5.100 -0.129 ----- 1.488 -0.484 ----- RESID 279 (K): -1.056 -0.283 ----- 1.471 0.235 ----- RESID 280 (I): -2.503 0.000 ----- 2.656 0.359 ----- RESID 281 (V): -2.231 -0.302 ----- 1.907 0.033 ----- RESID 282 (A): 0.257 -0.239 ----- 2.421 0.822 ----- RESID 283 (D): -2.528 -0.254 ----- 2.292 -1.292 ----- RESID 284 (Y): 1.670 -0.207 ----- 4.199 -0.146 ----- RESID 285 (L): -2.231 -0.341 ----- 2.974 -0.560 ----- RESID 286 (V): 0.908 0.445 ----- 3.067 0.081 ----- RESID 287 (A): 2.117 -0.185 ----- 1.585 -1.486 ----- RESID 288 (R): -4.490 -0.072 ----- -2.177 -1.358 ----- RESID 289 (G): -3.720 ----- ----- 0.749 ----- ----- RESID 290 (V): 1.091 -0.497 ----- 1.798 -0.697 ----- RESID 291 (A): -0.097 -0.219 ----- 1.245 -0.290 ----- RESID 292 (G): 1.271 ----- ----- 2.410 ----- ----- RESID 293 (D): -3.806 0.070 ----- 0.266 -2.182 ----- RESID 294 (H): -0.140 -0.002 ----- -0.198 -1.767 ----- RESID 295 (I): -3.380 0.278 ----- -0.233 2.474 ----- RESID 296 (A): 0.693 0.117 ----- -0.953 1.702 ----- RESID 297 (T): -3.125 0.063 ----- -1.776 0.844 ----- RESID 298 (V): 0.634 -0.120 ----- 0.014 1.045 ----- RESID 299 (G): -0.132 ----- ----- 1.089 ----- ----- RESID 300 (L): 1.818 -0.201 ----- -0.931 0.128 ----- RESID 301 (G): -0.835 ----- ----- 1.528 ----- ----- RESID 302 (S): 2.461 -0.290 ----- 0.008 0.951 ----- RESID 303 (V): -3.699 -0.255 ----- -1.607 0.765 ----- RESID 304 (N): -7.481 -0.845 ----- 1.599 -1.206 ----- RESID 305 (P): ----- -0.746 ----- 1.170 -1.688 ----- RESID 306 (I): -2.938 -0.156 ----- -0.258 1.058 ----- RESID 307 (A): 3.807 -0.084 ----- -1.550 3.205 ----- RESID 308 (S): ----- -0.366 ----- 0.527 -0.298 ----- RESID 309 (N): 0.224 0.053 ----- 1.436 0.909 ----- RESID 310 (A): -1.375 -0.113 ----- 0.806 0.364 ----- RESID 311 (T): -6.745 0.472 ----- -1.648 -0.551 ----- RESID 312 (P): ----- -0.221 ----- 1.335 -0.921 ----- RESID 313 (E): -2.259 -0.264 ----- 3.231 -1.006 ----- RESID 314 (G): 2.770 ----- ----- 1.958 ----- ----- RESID 315 (R): -2.484 -0.208 ----- 4.549 0.197 ----- RESID 316 (A): -7.267 -0.298 ----- 1.720 -0.839 ----- RESID 317 (K): -2.557 -0.284 ----- 1.564 0.049 ----- RESID 318 (N): -5.057 -0.045 ----- 1.157 -0.846 ----- RESID 319 (R): -4.082 -0.475 ----- 0.344 -0.687 ----- RESID 320 (R): -2.494 0.493 ----- -0.692 -0.062 ----- RESID 321 (V): -5.622 0.986 ----- -2.348 2.698 ----- RESID 322 (E): -0.525 0.161 ----- -1.786 1.586 ----- RESID 323 (I): -2.802 -0.106 ----- 1.097 0.627 ----- RESID 324 (V): 3.626 -0.086 ----- 0.591 2.864 ----- RESID 325 (V): 1.054 -0.086 ----- -0.507 1.040 ----- DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 114 Average Difference: 1.736 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 135 Average Difference: 0.088 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.890 ppm Count: 124 Average Difference: -0.843 +/- 1.699 ppm DATA CS_STAT_INFO CB RMS: 2.187 ppm Count: 109 Average Difference: -0.289 +/- 2.178 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.891 -0.514 RESID 197 (Q): CA 55.439 55.439 55.430 0.009 RESID 197 (Q): CB 29.761 29.761 30.469 -0.708 RESID 198 (A): N 127.887 127.887 129.143 -1.256 RESID 198 (A): CA 50.344 50.344 50.823 -0.479 RESID 198 (A): CB 17.659 17.659 18.740 -1.081 RESID 200 (P): HA 4.432 4.432 4.447 -0.015 RESID 200 (P): CA 63.102 63.102 63.254 -0.152 RESID 200 (P): CB 32.036 32.036 32.378 -0.342 RESID 201 (G): N 108.979 108.979 112.645 -3.666 RESID 201 (G): CA 44.250 44.250 44.259 -0.009 RESID 203 (P): HA 4.416 4.416 4.458 -0.042 RESID 203 (P): CA 62.677 62.677 62.669 0.008 RESID 203 (P): CB 31.706 31.706 32.102 -0.396 RESID 204 (A): N 124.349 124.349 124.953 -0.604 RESID 204 (A): HA 4.306 4.306 4.534 -0.228 RESID 204 (A): CA 52.248 52.248 51.544 0.704 RESID 204 (A): CB 19.019 19.019 18.198 0.821 RESID 205 (S): N 114.233 114.233 116.814 -2.581 RESID 205 (S): HA 4.499 4.499 4.388 0.111 RESID 205 (S): CA 57.731 57.731 58.095 -0.364 RESID 205 (S): CB 64.400 64.400 63.609 0.791 RESID 206 (G): N 110.371 110.371 113.528 -3.157 RESID 206 (G): CA 44.915 44.915 44.178 0.737 RESID 208 (C): N 116.166 116.166 121.414 -5.248 RESID 208 (C): HA 4.685 4.685 4.741 -0.056 RESID 208 (C): CA 54.486 54.486 58.087 -3.601 RESID 208 (C): CB 40.730 40.730 28.698 12.032 RESID 209 (A): N 123.897 123.897 125.124 -1.227 RESID 209 (A): HA 4.120 4.120 4.662 -0.542 RESID 209 (A): CA 53.510 53.510 52.437 1.073 RESID 209 (A): CB 18.828 18.828 19.114 -0.286 RESID 210 (D): N 119.630 119.630 118.836 0.794 RESID 210 (D): HA 4.710 4.710 4.655 0.055 RESID 210 (D): CA 53.293 53.293 53.971 -0.678 RESID 210 (D): CB 39.730 39.730 40.841 -1.111 RESID 211 (L): N 121.167 121.167 122.986 -1.819 RESID 211 (L): HA 4.102 4.102 4.275 -0.173 RESID 211 (L): CA 57.840 57.840 56.021 1.819 RESID 211 (L): CB 42.578 42.578 42.068 0.510 RESID 212 (Q): N 118.389 118.389 119.608 -1.219 RESID 212 (Q): HA 3.827 3.827 4.136 -0.309 RESID 212 (Q): CA 59.127 59.127 56.641 2.486 RESID 212 (Q): CB 28.569 28.569 28.424 0.145 RESID 213 (S): N 114.847 114.847 115.096 -0.249 RESID 213 (S): HA 4.185 4.185 4.431 -0.246 RESID 213 (S): CA 56.081 56.081 59.575 -3.494 RESID 213 (S): CB 63.521 63.521 63.099 0.422 RESID 214 (A): N 125.343 125.343 124.657 0.686 RESID 214 (A): HA 4.254 4.254 4.366 -0.112 RESID 214 (A): CA 54.780 54.780 52.527 2.253 RESID 214 (A): CB 18.584 18.584 18.664 -0.080 RESID 215 (I): N 118.410 118.410 122.160 -3.750 RESID 215 (I): HA 3.705 3.705 3.854 -0.149 RESID 215 (I): CA 64.890 64.890 61.383 3.507 RESID 215 (I): CB 37.135 37.135 36.565 0.570 RESID 216 (N): N 121.431 121.431 120.752 0.679 RESID 216 (N): HA 4.585 4.585 4.619 -0.034 RESID 216 (N): CA 55.280 55.280 53.531 1.750 RESID 216 (N): CB 36.702 36.702 38.400 -1.698 RESID 217 (A): N 122.377 122.377 122.950 -0.573 RESID 217 (A): HA 4.246 4.246 4.212 0.034 RESID 217 (A): CA 54.374 54.374 53.262 1.112 RESID 217 (A): CB 18.000 18.000 18.726 -0.726 RESID 218 (V): N 116.094 116.094 119.663 -3.569 RESID 218 (V): HA 3.981 3.981 3.999 -0.018 RESID 218 (V): CA 64.440 64.440 62.506 1.934 RESID 218 (V): CB 32.200 32.200 31.782 0.418 RESID 219 (T): N 109.092 109.092 114.286 -5.194 RESID 219 (T): HA 4.146 4.146 4.318 -0.172 RESID 219 (T): CA 63.510 63.510 62.777 0.733 RESID 219 (T): CB 68.350 68.350 69.132 -0.782 RESID 220 (G): N 110.455 110.455 110.495 -0.040 RESID 220 (G): CA 46.240 46.240 44.590 1.650 RESID 221 (G): N 108.204 108.204 107.790 0.414 RESID 221 (G): CA 43.540 43.540 44.674 -1.134 RESID 222 (P): HA 4.638 4.638 4.732 -0.094 RESID 222 (P): CA 62.390 62.390 62.295 0.095 RESID 222 (P): CB 33.000 33.000 32.537 0.463 RESID 223 (I): N 123.089 123.089 121.266 1.823 RESID 223 (I): HA 4.039 4.039 4.271 -0.232 RESID 223 (I): CA 59.690 59.690 60.387 -0.697 RESID 223 (I): CB 36.510 36.510 37.425 -0.915 RESID 224 (A): N 130.426 130.426 130.178 0.248 RESID 224 (A): HA 4.781 4.781 4.705 0.076 RESID 224 (A): CA 51.779 51.779 51.311 0.468 RESID 224 (A): CB 21.240 21.240 19.782 1.458 RESID 225 (F): N 117.863 117.863 120.195 -2.332 RESID 225 (F): HA 4.700 4.700 5.104 -0.404 RESID 225 (F): CA 56.761 56.761 56.561 0.200 RESID 225 (F): CB 41.967 41.967 40.576 1.391 RESID 226 (G): N 107.033 107.033 109.206 -2.173 RESID 226 (G): CA 44.486 44.486 45.115 -0.630 RESID 228 (D): N 117.058 117.058 122.360 -5.302 RESID 228 (D): HA 4.480 4.480 4.671 -0.192 RESID 228 (D): CA 54.210 54.210 54.053 0.157 RESID 228 (D): CB 40.380 40.380 41.037 -0.657 RESID 229 (G): N 108.171 108.171 109.536 -1.365 RESID 229 (G): CA 45.747 45.747 44.708 1.039 RESID 230 (A): N 123.375 123.375 122.604 0.771 RESID 230 (A): HA 4.477 4.477 4.680 -0.203 RESID 230 (A): CA 52.924 52.924 51.711 1.213 RESID 230 (A): CB 20.128 20.128 19.168 0.960 RESID 231 (S): N 112.879 112.879 117.029 -4.150 RESID 231 (S): HA 4.697 4.697 4.668 0.029 RESID 231 (S): CA 57.150 57.150 57.630 -0.480 RESID 231 (S): CB 64.767 64.767 63.593 1.174 RESID 232 (L): N 123.466 123.466 124.491 -1.025 RESID 232 (L): HA 3.774 3.774 3.851 -0.077 RESID 232 (L): CA 54.247 54.247 53.792 0.455 RESID 232 (L): CB 42.020 42.020 41.613 0.407 RESID 233 (I): N 118.405 118.405 119.964 -1.559 RESID 233 (I): HA 4.445 4.445 4.366 0.079 RESID 233 (I): CA 59.967 59.967 60.271 -0.304 RESID 233 (I): CB 36.666 36.666 37.700 -1.034 RESID 234 (P): HA 4.175 4.175 4.320 -0.145 RESID 234 (P): CA 66.400 66.400 64.381 2.019 RESID 234 (P): CB 31.590 31.590 31.751 -0.161 RESID 235 (A): N 117.839 117.839 121.577 -3.738 RESID 235 (A): HA 4.161 4.161 4.201 -0.040 RESID 235 (A): CA 54.320 54.320 52.394 1.926 RESID 235 (A): CB 18.644 18.644 18.548 0.096 RESID 236 (A): N 118.179 118.179 123.220 -5.041 RESID 236 (A): HA 4.047 4.047 4.076 -0.029 RESID 236 (A): CA 54.030 54.030 52.220 1.810 RESID 236 (A): CB 19.070 19.070 18.538 0.532 RESID 237 (Y): N 116.370 116.370 120.144 -3.774 RESID 237 (Y): HA 3.655 3.655 4.090 -0.435 RESID 237 (Y): CA 62.669 62.669 58.002 4.667 RESID 237 (Y): CB 36.626 36.626 38.114 -1.488 RESID 238 (E): N 117.717 117.717 119.808 -2.091 RESID 238 (E): HA 4.180 4.180 4.129 0.051 RESID 238 (E): CA 59.180 59.180 56.873 2.307 RESID 238 (E): CB 29.000 29.000 29.505 -0.505 RESID 239 (I): N 118.657 118.657 119.728 -1.071 RESID 239 (I): HA 3.542 3.542 3.890 -0.348 RESID 239 (I): CA 65.460 65.460 61.886 3.574 RESID 239 (I): CB 38.600 38.600 37.756 0.844 RESID 240 (L): N 119.111 119.111 121.650 -2.539 RESID 240 (L): HA 3.953 3.953 4.183 -0.230 RESID 240 (L): CA 57.730 57.730 55.597 2.133 RESID 240 (L): CB 41.790 41.790 41.443 0.347 RESID 241 (N): N 121.146 121.146 118.894 2.252 RESID 241 (N): HA 4.400 4.400 4.690 -0.290 RESID 241 (N): CA 56.200 56.200 54.227 1.973 RESID 241 (N): CB 36.750 36.750 38.572 -1.822 RESID 242 (R): N 120.168 120.168 120.986 -0.818 RESID 242 (R): HA 4.274 4.274 4.414 -0.140 RESID 242 (R): CA 59.280 59.280 56.056 3.224 RESID 242 (R): CB 31.240 31.240 30.430 0.810 RESID 243 (V): N 121.717 121.717 121.928 -0.211 RESID 243 (V): HA 3.365 3.365 3.902 -0.537 RESID 243 (V): CA 67.490 67.490 63.579 3.911 RESID 243 (V): CB 31.104 31.104 31.001 0.103 RESID 244 (A): N 120.953 120.953 123.305 -2.352 RESID 244 (A): HA 3.797 3.797 4.136 -0.339 RESID 244 (A): CA 55.500 55.500 53.093 2.407 RESID 244 (A): CB 17.992 17.992 18.919 -0.927 RESID 245 (D): N 116.527 116.527 119.887 -3.360 RESID 245 (D): HA 4.364 4.364 4.397 -0.033 RESID 245 (D): CA 57.840 57.840 54.514 3.325 RESID 245 (D): CB 40.200 40.200 41.067 -0.867 RESID 246 (K): N 119.099 119.099 120.497 -1.398 RESID 246 (K): HA 4.098 4.098 4.307 -0.209 RESID 246 (K): CA 58.100 58.100 56.771 1.329 RESID 246 (K): CB 31.389 31.389 32.028 -0.639 RESID 247 (L): N 117.724 117.724 122.345 -4.621 RESID 247 (L): HA 3.932 3.932 4.275 -0.343 RESID 247 (L): CA 57.450 57.450 55.501 1.950 RESID 247 (L): CB 41.200 41.200 41.657 -0.457 RESID 248 (K): N 118.214 118.214 120.924 -2.710 RESID 248 (K): HA 3.912 3.912 4.153 -0.241 RESID 248 (K): CA 59.130 59.130 56.896 2.234 RESID 248 (K): CB 32.180 32.180 32.173 0.007 RESID 249 (A): N 118.186 118.186 123.071 -4.885 RESID 249 (A): HA 4.288 4.288 4.201 0.087 RESID 249 (A): CA 52.800 52.800 52.656 0.145 RESID 249 (A): CB 18.728 18.728 18.885 -0.157 RESID 250 (C): N 116.796 116.796 121.062 -4.266 RESID 250 (C): HA 5.141 5.141 4.812 0.329 RESID 250 (C): CA 52.688 52.688 56.888 -4.200 RESID 250 (C): CB 41.797 41.797 27.470 14.327 RESID 251 (P): HA 4.375 4.375 4.711 -0.336 RESID 251 (P): CA 64.520 64.520 64.289 0.231 RESID 251 (P): CB 31.680 31.680 31.743 -0.063 RESID 252 (D): N 115.318 115.318 119.770 -4.452 RESID 252 (D): HA 4.776 4.776 4.603 0.173 RESID 252 (D): CA 54.470 54.470 53.624 0.846 RESID 252 (D): CB 40.969 40.969 40.976 -0.007 RESID 253 (A): N 123.618 123.618 123.292 0.326 RESID 253 (A): HA 4.262 4.262 4.342 -0.080 RESID 253 (A): CA 52.758 52.758 51.816 0.942 RESID 253 (A): CB 19.378 19.378 19.516 -0.138 RESID 254 (R): N 121.112 121.112 120.861 0.251 RESID 254 (R): HA 5.067 5.067 4.698 0.369 RESID 254 (R): CA 54.238 54.238 55.628 -1.390 RESID 254 (R): CB 32.184 32.184 30.780 1.404 RESID 255 (V): N 114.641 114.641 122.768 -8.127 RESID 255 (V): HA 5.165 5.165 4.809 0.356 RESID 255 (V): CA 58.824 58.824 61.282 -2.458 RESID 255 (V): CB 35.870 35.870 33.488 2.382 RESID 256 (T): N 123.180 123.180 121.946 1.234 RESID 256 (T): HA 4.858 4.858 4.755 0.103 RESID 256 (T): CA 61.924 61.924 62.059 -0.135 RESID 256 (T): CB 70.417 70.417 69.112 1.305 RESID 257 (I): N 127.385 127.385 128.540 -1.155 RESID 257 (I): HA 4.530 4.530 4.538 -0.008 RESID 257 (I): CA 58.711 58.711 60.397 -1.686 RESID 257 (I): CB 36.400 36.400 38.521 -2.121 RESID 258 (N): N 125.798 125.798 126.002 -0.204 RESID 258 (N): HA 5.490 5.490 5.136 0.354 RESID 258 (N): CA 51.600 51.600 52.048 -0.448 RESID 258 (N): CB 41.320 41.320 39.298 2.022 RESID 259 (G): N 109.882 109.882 110.785 -0.903 RESID 259 (G): CA 44.130 44.130 44.397 -0.267 RESID 260 (Y): N 118.593 118.593 119.222 -0.629 RESID 260 (Y): HA 5.542 5.542 4.945 0.597 RESID 260 (Y): CA 57.140 57.140 57.097 0.042 RESID 260 (Y): CB 44.718 44.718 40.884 3.834 RESID 261 (T): N 112.242 112.242 116.748 -4.506 RESID 261 (T): HA 4.328 4.328 4.539 -0.211 RESID 261 (T): CA 59.720 59.720 61.553 -1.833 RESID 261 (T): CB 71.480 71.480 69.822 1.659 RESID 262 (D): N 117.333 117.333 120.978 -3.645 RESID 262 (D): HA 4.711 4.711 4.751 -0.040 RESID 262 (D): CA 54.083 54.083 53.978 0.105 RESID 262 (D): CB 41.565 41.565 42.148 -0.583 RESID 263 (N): N 113.654 113.654 120.446 -6.792 RESID 263 (N): HA 4.784 4.784 4.689 0.095 RESID 263 (N): CA 52.209 52.209 53.032 -0.823 RESID 263 (N): CB 38.150 38.150 38.618 -0.468 RESID 264 (T): N 114.460 114.460 114.862 -0.402 RESID 264 (T): HA 4.093 4.093 4.262 -0.169 RESID 264 (T): CA 63.363 63.363 62.510 0.853 RESID 264 (T): CB 69.800 69.800 69.190 0.610 RESID 265 (G): N 109.094 109.094 109.533 -0.439 RESID 265 (G): CA 44.469 44.469 44.246 0.223 RESID 266 (S): N 114.686 114.686 115.991 -1.305 RESID 266 (S): HA 4.630 4.630 4.551 0.079 RESID 266 (S): CA 57.020 57.020 57.809 -0.788 RESID 266 (S): CB 64.340 64.340 64.198 0.142 RESID 268 (G): N 104.851 104.851 109.684 -4.833 RESID 268 (G): CA 46.240 46.240 45.242 0.998 RESID 269 (I): N 118.487 118.487 120.799 -2.312 RESID 269 (I): HA 4.216 4.216 4.174 0.042 RESID 269 (I): CA 61.600 61.600 60.949 0.651 RESID 269 (I): CB 38.620 38.620 38.226 0.394 RESID 270 (N): N 120.261 120.261 119.910 0.351 RESID 270 (N): HA 4.542 4.542 4.576 -0.034 RESID 270 (N): CA 55.530 55.530 53.930 1.600 RESID 270 (N): CB 38.270 38.270 38.189 0.081 RESID 271 (I): N 120.387 120.387 122.294 -1.907 RESID 271 (I): HA 3.594 3.594 4.096 -0.502 RESID 271 (I): CA 67.425 67.425 62.791 4.634 RESID 271 (I): CB 35.160 35.160 36.138 -0.978 RESID 272 (P): HA 4.455 4.455 4.208 0.247 RESID 272 (P): CA 65.930 65.930 65.009 0.921 RESID 272 (P): CB 30.300 30.300 31.487 -1.187 RESID 273 (L): N 119.501 119.501 121.140 -1.639 RESID 273 (L): HA 4.178 4.178 4.276 -0.098 RESID 273 (L): CA 58.310 58.310 55.931 2.379 RESID 273 (L): CB 42.370 42.370 41.677 0.693 RESID 274 (S): N 115.306 115.306 115.742 -0.436 RESID 274 (S): HA 3.759 3.759 4.251 -0.492 RESID 274 (S): CA 62.066 62.066 58.467 3.599 RESID 275 (A): N 127.532 127.532 126.413 1.119 RESID 275 (A): HA 3.858 3.858 4.160 -0.302 RESID 275 (A): CA 54.780 54.780 52.855 1.925 RESID 275 (A): CB 17.477 17.477 18.349 -0.872 RESID 276 (Q): N 120.144 120.144 119.087 1.057 RESID 276 (Q): HA 4.072 4.072 4.140 -0.068 RESID 276 (Q): CA 58.534 58.534 57.194 1.341 RESID 276 (Q): CB 27.601 27.601 28.482 -0.881 RESID 277 (R): N 118.459 118.459 120.454 -1.995 RESID 277 (R): HA 3.854 3.854 4.064 -0.210 RESID 277 (R): CA 60.070 60.070 56.694 3.376 RESID 277 (R): CB 28.708 28.708 29.098 -0.390 RESID 278 (A): N 119.120 119.120 124.161 -5.041 RESID 278 (A): HA 3.986 3.986 4.215 -0.229 RESID 278 (A): CA 55.013 55.013 53.497 1.516 RESID 278 (A): CB 18.092 18.092 18.593 -0.501 RESID 279 (K): N 119.187 119.187 120.363 -1.176 RESID 279 (K): HA 3.962 3.962 4.227 -0.265 RESID 279 (K): CA 59.201 59.201 57.772 1.429 RESID 279 (K): CB 32.410 32.410 32.169 0.241 RESID 280 (I): N 118.993 118.993 121.840 -2.847 RESID 280 (I): HA 3.961 3.961 3.944 0.017 RESID 280 (I): CA 65.018 65.018 62.259 2.759 RESID 280 (I): CB 38.270 38.270 37.878 0.392 RESID 281 (V): N 119.358 119.358 121.458 -2.100 RESID 281 (V): HA 3.618 3.618 3.870 -0.252 RESID 281 (V): CA 66.677 66.677 64.841 1.836 RESID 281 (V): CB 31.316 31.316 30.864 0.452 RESID 282 (A): N 123.408 123.408 123.670 -0.262 RESID 282 (A): HA 3.852 3.852 4.174 -0.322 RESID 282 (A): CA 56.070 56.070 53.520 2.550 RESID 282 (A): CB 19.535 19.535 18.694 0.841 RESID 283 (D): N 116.302 116.302 118.557 -2.255 RESID 283 (D): HA 4.278 4.278 4.468 -0.190 RESID 283 (D): CA 57.020 57.020 54.327 2.693 RESID 283 (D): CB 39.683 39.683 40.891 -1.208 RESID 284 (Y): N 122.837 122.837 121.585 1.252 RESID 284 (Y): HA 4.175 4.175 4.365 -0.190 RESID 284 (Y): CA 62.410 62.410 58.844 3.566 RESID 284 (Y): CB 38.390 38.390 38.521 -0.131 RESID 285 (L): N 117.871 117.871 119.563 -1.692 RESID 285 (L): HA 3.825 3.825 4.187 -0.362 RESID 285 (L): CA 58.334 58.334 55.110 3.224 RESID 285 (L): CB 41.080 41.080 41.648 -0.568 RESID 286 (V): N 121.020 121.020 120.349 0.671 RESID 286 (V): HA 4.365 4.365 3.908 0.457 RESID 286 (V): CA 65.290 65.290 62.954 2.336 RESID 286 (V): CB 31.830 31.830 31.474 0.356 RESID 287 (A): N 125.605 125.605 123.140 2.465 RESID 287 (A): HA 4.097 4.097 4.248 -0.151 RESID 287 (A): CA 54.656 54.656 53.266 1.390 RESID 287 (A): CB 16.985 16.985 18.453 -1.468 RESID 288 (R): N 114.868 114.868 119.843 -4.975 RESID 288 (R): HA 4.187 4.187 4.259 -0.072 RESID 288 (R): CA 53.510 53.510 55.844 -2.334 RESID 288 (R): CB 28.900 28.900 30.396 -1.496 RESID 289 (G): N 105.902 105.902 108.980 -3.078 RESID 289 (G): CA 45.170 45.170 44.727 0.443 RESID 290 (V): N 123.863 123.863 122.001 1.862 RESID 290 (V): HA 3.670 3.670 4.143 -0.473 RESID 290 (V): CA 62.978 62.978 60.853 2.125 RESID 290 (V): CB 31.240 31.240 31.461 -0.221 RESID 291 (A): N 130.779 130.779 131.120 -0.341 RESID 291 (A): HA 4.113 4.113 4.354 -0.241 RESID 291 (A): CA 52.807 52.807 51.726 1.081 RESID 291 (A): CB 18.490 18.490 19.098 -0.608 RESID 292 (G): N 112.046 112.046 111.056 0.990 RESID 292 (G): CA 47.561 47.561 44.967 2.594 RESID 293 (D): N 115.754 115.754 119.637 -3.883 RESID 293 (D): HA 4.658 4.658 4.515 0.143 RESID 293 (D): CA 54.210 54.210 53.940 0.270 RESID 293 (D): CB 38.751 38.751 40.403 -1.652 RESID 294 (H): N 117.998 117.998 118.370 -0.372 RESID 294 (H): HA 4.639 4.639 4.752 -0.113 RESID 294 (H): CA 55.295 55.295 55.767 -0.472 RESID 294 (H): CB 28.190 28.190 30.466 -2.276 RESID 295 (I): N 118.649 118.649 122.247 -3.598 RESID 295 (I): HA 4.813 4.813 4.530 0.283 RESID 295 (I): CA 60.300 60.300 60.551 -0.251 RESID 295 (I): CB 41.260 41.260 38.642 2.618 RESID 296 (A): N 130.487 130.487 129.659 0.828 RESID 296 (A): HA 4.886 4.886 4.765 0.121 RESID 296 (A): CA 50.340 50.340 51.261 -0.921 RESID 296 (A): CB 21.650 21.650 19.727 1.923 RESID 297 (T): N 113.543 113.543 116.527 -2.984 RESID 297 (T): HA 5.045 5.045 4.957 0.088 RESID 297 (T): CA 60.060 60.060 61.691 -1.631 RESID 297 (T): CB 70.543 70.543 69.475 1.068 RESID 298 (V): N 124.654 124.654 124.387 0.267 RESID 298 (V): HA 4.196 4.196 4.359 -0.163 RESID 298 (V): CA 61.710 61.710 61.408 0.302 RESID 298 (V): CB 35.340 35.340 33.902 1.438 RESID 299 (G): N 113.806 113.806 114.825 -1.019 RESID 299 (G): CA 45.590 45.590 44.458 1.132 RESID 300 (L): N 125.413 125.413 123.762 1.651 RESID 300 (L): HA 4.329 4.329 4.440 -0.111 RESID 300 (L): CA 54.210 54.210 55.337 -1.127 RESID 300 (L): CB 41.790 41.790 41.431 0.359 RESID 301 (G): N 108.917 108.917 109.550 -0.633 RESID 301 (G): CA 46.197 46.197 44.796 1.401 RESID 302 (S): N 120.406 120.406 117.846 2.560 RESID 302 (S): HA 4.658 4.658 4.959 -0.301 RESID 302 (S): CA 58.025 58.025 57.805 0.220 RESID 302 (S): CB 64.348 64.348 63.857 0.491 RESID 303 (V): N 118.119 118.119 121.432 -3.313 RESID 303 (V): HA 4.132 4.132 4.471 -0.339 RESID 303 (V): CA 61.480 61.480 62.544 -1.064 RESID 303 (V): CB 32.500 32.500 31.858 0.642 RESID 304 (N): N 114.780 114.780 121.585 -6.805 RESID 304 (N): HA 4.350 4.350 5.036 -0.686 RESID 304 (N): CA 53.230 53.230 51.733 1.497 RESID 304 (N): CB 38.390 38.390 38.907 -0.517 RESID 305 (P): HA 4.336 4.336 4.966 -0.630 RESID 305 (P): CA 63.910 63.910 62.519 1.391 RESID 305 (P): CB 30.701 30.701 30.953 -0.252 RESID 306 (I): N 116.453 116.453 118.057 -1.604 RESID 306 (I): HA 4.256 4.256 3.914 0.342 RESID 306 (I): CA 60.890 60.890 61.945 -1.055 RESID 306 (I): CB 39.000 39.000 37.417 1.583 RESID 307 (A): N 127.341 127.341 123.618 3.723 RESID 307 (A): HA 4.542 4.542 4.566 -0.024 RESID 307 (A): CA 49.907 49.907 51.050 -1.143 RESID 307 (A): CB 23.023 23.023 20.036 2.987 RESID 308 (S): HA 4.251 4.251 4.565 -0.314 RESID 308 (S): CA 57.980 57.980 57.482 0.498 RESID 308 (S): CB 63.478 63.478 63.537 -0.059 RESID 309 (N): N 123.646 123.646 123.807 -0.161 RESID 309 (N): HA 4.784 4.784 4.764 0.020 RESID 309 (N): CA 54.492 54.492 52.989 1.503 RESID 309 (N): CB 39.560 39.560 38.299 1.261 RESID 310 (A): N 122.194 122.194 122.637 -0.443 RESID 310 (A): HA 4.245 4.245 4.430 -0.185 RESID 310 (A): CA 53.563 53.563 52.278 1.285 RESID 310 (A): CB 19.267 19.267 18.475 0.792 RESID 311 (T): N 105.411 105.411 112.086 -6.675 RESID 311 (T): HA 5.040 5.040 4.594 0.446 RESID 311 (T): CA 57.064 57.064 58.687 -1.623 RESID 311 (T): CB 69.800 69.800 70.930 -1.129 RESID 312 (P): HA 4.142 4.142 4.345 -0.203 RESID 312 (P): CA 65.230 65.230 64.002 1.228 RESID 312 (P): CB 31.320 31.320 32.066 -0.746 RESID 313 (E): N 118.377 118.377 120.799 -2.422 RESID 313 (E): HA 4.066 4.066 4.280 -0.214 RESID 313 (E): CA 59.720 59.720 56.642 3.078 RESID 313 (E): CB 28.430 28.430 29.385 -0.955 RESID 314 (G): N 111.905 111.905 109.695 2.210 RESID 314 (G): CA 46.818 46.818 44.634 2.184 RESID 315 (R): N 119.012 119.012 121.221 -2.209 RESID 315 (R): HA 4.048 4.048 4.183 -0.135 RESID 315 (R): CA 60.601 60.601 56.221 4.380 RESID 315 (R): CB 30.600 30.600 30.386 0.214 RESID 316 (A): N 116.527 116.527 123.317 -6.790 RESID 316 (A): HA 3.950 3.950 4.405 -0.455 RESID 316 (A): CA 54.564 54.564 52.230 2.334 RESID 316 (A): CB 17.895 17.895 18.705 -0.810 RESID 317 (K): N 117.255 117.255 120.581 -3.326 RESID 317 (K): HA 4.038 4.038 4.290 -0.252 RESID 317 (K): CA 57.621 57.621 56.007 1.614 RESID 317 (K): CB 32.510 32.510 32.556 -0.046 RESID 318 (N): N 114.158 114.158 118.569 -4.411 RESID 318 (N): HA 4.566 4.566 4.572 -0.006 RESID 318 (N): CA 54.640 54.640 53.380 1.260 RESID 318 (N): CB 37.809 37.809 38.524 -0.715 RESID 319 (R): N 118.146 118.146 122.185 -4.039 RESID 319 (R): HA 4.210 4.210 4.632 -0.422 RESID 319 (R): CA 56.000 56.000 55.602 0.398 RESID 319 (R): CB 29.168 29.168 30.338 -1.170 RESID 320 (R): N 121.512 121.512 125.133 -3.621 RESID 320 (R): HA 5.519 5.519 4.863 0.656 RESID 320 (R): CA 54.560 54.560 55.697 -1.137 RESID 320 (R): CB 32.000 32.000 32.337 -0.337 RESID 321 (V): N 116.321 116.321 124.126 -7.805 RESID 321 (V): HA 5.637 5.637 4.792 0.845 RESID 321 (V): CA 59.400 59.400 61.559 -2.159 RESID 321 (V): CB 36.540 36.540 33.436 3.104 RESID 322 (E): N 123.621 123.621 123.500 0.121 RESID 322 (E): HA 5.040 5.040 4.885 0.155 RESID 322 (E): CA 54.600 54.600 56.235 -1.635 RESID 322 (E): CB 33.174 33.174 31.705 1.469 RESID 323 (I): N 121.679 121.679 123.962 -2.283 RESID 323 (I): HA 4.466 4.466 4.498 -0.032 RESID 323 (I): CA 61.390 61.390 60.738 0.652 RESID 323 (I): CB 38.970 38.970 38.292 0.678 RESID 324 (V): N 130.199 130.199 127.307 2.892 RESID 324 (V): HA 4.719 4.719 4.570 0.149 RESID 324 (V): CA 61.240 61.240 61.395 -0.155 RESID 324 (V): CB 34.700 34.700 32.444 2.256 RESID 325 (V): N 126.689 126.689 126.137 0.552 RESID 325 (V): HA 4.303 4.303 4.332 -0.029 RESID 325 (V): CA 61.926 61.926 61.355 0.570 RESID 325 (V): CB 32.650 32.650 32.382 0.268 N HA C CA CB H RESID 198 (A): -1.256 ----- ----- -0.479 -1.081 ----- RESID 200 (P): ----- -0.015 ----- -0.152 -0.342 ----- RESID 201 (G): -3.666 ----- ----- -0.009 ----- ----- RESID 203 (P): ----- -0.042 ----- 0.008 -0.396 ----- RESID 204 (A): -0.604 -0.228 ----- 0.704 0.821 ----- RESID 205 (S): -2.581 0.111 ----- -0.364 0.791 ----- RESID 206 (G): -3.157 ----- ----- 0.737 ----- ----- RESID 208 (C): -5.248 -0.056 ----- -3.601 12.032 ----- RESID 209 (A): -1.227 -0.542 ----- 1.073 -0.286 ----- RESID 210 (D): 0.794 0.055 ----- -0.678 -1.111 ----- RESID 211 (L): -1.819 -0.173 ----- 1.819 0.510 ----- RESID 212 (Q): -1.219 -0.309 ----- 2.486 0.145 ----- RESID 213 (S): -0.249 -0.246 ----- -3.494 0.422 ----- RESID 214 (A): 0.686 -0.112 ----- 2.253 -0.080 ----- RESID 215 (I): -3.750 -0.149 ----- 3.507 0.570 ----- RESID 216 (N): 0.679 -0.034 ----- 1.750 -1.698 ----- RESID 217 (A): -0.573 0.034 ----- 1.112 -0.726 ----- RESID 218 (V): -3.569 -0.018 ----- 1.934 0.418 ----- RESID 219 (T): -5.194 -0.172 ----- 0.733 -0.782 ----- RESID 220 (G): -0.040 ----- ----- 1.650 ----- ----- RESID 221 (G): 0.414 ----- ----- -1.134 ----- ----- RESID 222 (P): ----- -0.094 ----- 0.095 0.463 ----- RESID 223 (I): 1.823 -0.232 ----- -0.697 -0.915 ----- RESID 224 (A): 0.248 0.076 ----- 0.468 1.458 ----- RESID 225 (F): -2.332 -0.404 ----- 0.200 1.391 ----- RESID 226 (G): -2.173 ----- ----- -0.630 ----- ----- RESID 228 (D): -5.302 -0.192 ----- 0.157 -0.657 ----- RESID 229 (G): -1.365 ----- ----- 1.039 ----- ----- RESID 230 (A): 0.771 -0.203 ----- 1.213 0.960 ----- RESID 231 (S): -4.150 0.029 ----- -0.480 1.174 ----- RESID 232 (L): -1.025 -0.077 ----- 0.455 0.407 ----- RESID 233 (I): -1.559 0.079 ----- -0.304 -1.034 ----- RESID 234 (P): ----- -0.145 ----- 2.019 -0.161 ----- RESID 235 (A): -3.738 -0.040 ----- 1.926 0.096 ----- RESID 236 (A): -5.041 -0.029 ----- 1.810 0.532 ----- RESID 237 (Y): -3.774 -0.435 ----- 4.667 -1.488 ----- RESID 238 (E): -2.091 0.051 ----- 2.307 -0.505 ----- RESID 239 (I): -1.071 -0.348 ----- 3.574 0.844 ----- RESID 240 (L): -2.539 -0.230 ----- 2.133 0.347 ----- RESID 241 (N): 2.252 -0.290 ----- 1.973 -1.822 ----- RESID 242 (R): -0.818 -0.140 ----- 3.224 0.810 ----- RESID 243 (V): -0.211 -0.537 ----- 3.911 0.103 ----- RESID 244 (A): -2.352 -0.339 ----- 2.407 -0.927 ----- RESID 245 (D): -3.360 -0.033 ----- 3.325 -0.867 ----- RESID 246 (K): -1.398 -0.209 ----- 1.329 -0.639 ----- RESID 247 (L): -4.621 -0.343 ----- 1.950 -0.457 ----- RESID 248 (K): -2.710 -0.241 ----- 2.234 0.007 ----- RESID 249 (A): -4.885 0.087 ----- 0.145 -0.157 ----- RESID 250 (C): -4.266 0.329 ----- -4.200 14.327 ----- RESID 251 (P): ----- -0.336 ----- 0.231 -0.063 ----- RESID 252 (D): -4.452 0.173 ----- 0.846 -0.007 ----- RESID 253 (A): 0.326 -0.080 ----- 0.942 -0.138 ----- RESID 254 (R): 0.251 0.369 ----- -1.390 1.404 ----- RESID 255 (V): -8.127 0.356 ----- -2.458 2.382 ----- RESID 256 (T): 1.234 0.103 ----- -0.135 1.305 ----- RESID 257 (I): -1.155 -0.008 ----- -1.686 -2.121 ----- RESID 258 (N): -0.204 0.354 ----- -0.448 2.022 ----- RESID 259 (G): -0.903 ----- ----- -0.267 ----- ----- RESID 260 (Y): -0.629 0.597 ----- 0.042 3.834 ----- RESID 261 (T): -4.506 -0.211 ----- -1.833 1.659 ----- RESID 262 (D): -3.645 -0.040 ----- 0.105 -0.583 ----- RESID 263 (N): -6.792 0.095 ----- -0.823 -0.468 ----- RESID 264 (T): -0.402 -0.169 ----- 0.853 0.610 ----- RESID 265 (G): -0.439 ----- ----- 0.223 ----- ----- RESID 266 (S): -1.305 0.079 ----- -0.788 0.142 ----- RESID 268 (G): -4.833 ----- ----- 0.998 ----- ----- RESID 269 (I): -2.312 0.042 ----- 0.651 0.394 ----- RESID 270 (N): 0.351 -0.034 ----- 1.600 0.081 ----- RESID 271 (I): -1.907 -0.502 ----- 4.634 -0.978 ----- RESID 272 (P): ----- 0.247 ----- 0.921 -1.187 ----- RESID 273 (L): -1.639 -0.098 ----- 2.379 0.693 ----- RESID 274 (S): -0.436 -0.492 ----- 3.599 ----- ----- RESID 275 (A): 1.119 -0.302 ----- 1.925 -0.872 ----- RESID 276 (Q): 1.057 -0.068 ----- 1.341 -0.881 ----- RESID 277 (R): -1.995 -0.210 ----- 3.376 -0.390 ----- RESID 278 (A): -5.041 -0.229 ----- 1.516 -0.501 ----- RESID 279 (K): -1.176 -0.265 ----- 1.429 0.241 ----- RESID 280 (I): -2.847 0.017 ----- 2.759 0.392 ----- RESID 281 (V): -2.100 -0.252 ----- 1.836 0.452 ----- RESID 282 (A): -0.262 -0.322 ----- 2.550 0.841 ----- RESID 283 (D): -2.255 -0.190 ----- 2.693 -1.208 ----- RESID 284 (Y): 1.252 -0.190 ----- 3.566 -0.131 ----- RESID 285 (L): -1.692 -0.362 ----- 3.224 -0.568 ----- RESID 286 (V): 0.671 0.457 ----- 2.336 0.356 ----- RESID 287 (A): 2.465 -0.151 ----- 1.390 -1.468 ----- RESID 288 (R): -4.975 -0.072 ----- -2.334 -1.496 ----- RESID 289 (G): -3.078 ----- ----- 0.443 ----- ----- RESID 290 (V): 1.862 -0.473 ----- 2.125 -0.221 ----- RESID 291 (A): -0.341 -0.241 ----- 1.081 -0.608 ----- RESID 292 (G): 0.990 ----- ----- 2.594 ----- ----- RESID 293 (D): -3.883 0.143 ----- 0.270 -1.652 ----- RESID 294 (H): -0.372 -0.113 ----- -0.472 -2.276 ----- RESID 295 (I): -3.598 0.283 ----- -0.251 2.618 ----- RESID 296 (A): 0.828 0.121 ----- -0.921 1.923 ----- RESID 297 (T): -2.984 0.088 ----- -1.631 1.068 ----- RESID 298 (V): 0.267 -0.163 ----- 0.302 1.438 ----- RESID 299 (G): -1.019 ----- ----- 1.132 ----- ----- RESID 300 (L): 1.651 -0.111 ----- -1.127 0.359 ----- RESID 301 (G): -0.633 ----- ----- 1.401 ----- ----- RESID 302 (S): 2.560 -0.301 ----- 0.220 0.491 ----- RESID 303 (V): -3.313 -0.339 ----- -1.064 0.642 ----- RESID 304 (N): -6.805 -0.686 ----- 1.497 -0.517 ----- RESID 305 (P): ----- -0.630 ----- 1.391 -0.252 ----- RESID 306 (I): -1.604 0.342 ----- -1.055 1.583 ----- RESID 307 (A): 3.723 -0.024 ----- -1.143 2.987 ----- RESID 308 (S): ----- -0.314 ----- 0.498 -0.059 ----- RESID 309 (N): -0.161 0.020 ----- 1.503 1.261 ----- RESID 310 (A): -0.443 -0.185 ----- 1.285 0.792 ----- RESID 311 (T): -6.675 0.446 ----- -1.623 -1.129 ----- RESID 312 (P): ----- -0.203 ----- 1.228 -0.746 ----- RESID 313 (E): -2.422 -0.214 ----- 3.078 -0.955 ----- RESID 314 (G): 2.210 ----- ----- 2.184 ----- ----- RESID 315 (R): -2.209 -0.135 ----- 4.380 0.214 ----- RESID 316 (A): -6.790 -0.455 ----- 2.334 -0.810 ----- RESID 317 (K): -3.326 -0.252 ----- 1.614 -0.046 ----- RESID 318 (N): -4.411 -0.006 ----- 1.260 -0.715 ----- RESID 319 (R): -4.039 -0.422 ----- 0.398 -1.170 ----- RESID 320 (R): -3.621 0.656 ----- -1.137 -0.337 ----- RESID 321 (V): -7.805 0.845 ----- -2.159 3.104 ----- RESID 322 (E): 0.121 0.155 ----- -1.635 1.469 ----- RESID 323 (I): -2.283 -0.032 ----- 0.652 0.678 ----- RESID 324 (V): 2.892 0.149 ----- -0.155 2.256 ----- RESID 325 (V): 0.552 -0.029 ----- 0.570 0.268 ----- DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 114 Average Difference: 1.743 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 135 Average Difference: 0.079 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.877 ppm Count: 124 Average Difference: -0.814 +/- 1.698 ppm DATA CS_STAT_INFO CB RMS: 2.114 ppm Count: 109 Average Difference: -0.341 +/- 2.096 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.600 -0.223 RESID 197 (Q): CA 55.439 55.439 55.416 0.023 RESID 197 (Q): CB 29.761 29.761 30.708 -0.947 RESID 198 (A): N 127.887 127.887 126.936 0.951 RESID 198 (A): CA 50.344 50.344 51.052 -0.708 RESID 198 (A): CB 17.659 17.659 18.367 -0.708 RESID 200 (P): HA 4.432 4.432 4.339 0.093 RESID 200 (P): CA 63.102 63.102 62.827 0.275 RESID 200 (P): CB 32.036 32.036 32.316 -0.281 RESID 201 (G): N 108.979 108.979 108.957 0.022 RESID 201 (G): CA 44.250 44.250 44.383 -0.133 RESID 203 (P): HA 4.416 4.416 4.499 -0.083 RESID 203 (P): CA 62.677 62.677 62.918 -0.241 RESID 203 (P): CB 31.706 31.706 32.489 -0.783 RESID 204 (A): N 124.349 124.349 123.562 0.787 RESID 204 (A): HA 4.306 4.306 4.827 -0.521 RESID 204 (A): CA 52.248 52.248 52.187 0.061 RESID 204 (A): CB 19.019 19.019 18.227 0.792 RESID 205 (S): N 114.233 114.233 112.335 1.898 RESID 205 (S): HA 4.499 4.499 5.090 -0.591 RESID 205 (S): CA 57.731 57.731 58.467 -0.736 RESID 205 (S): CB 64.400 64.400 64.102 0.298 RESID 206 (G): N 110.371 110.371 108.927 1.444 RESID 206 (G): CA 44.915 44.915 44.850 0.065 RESID 208 (C): N 116.166 116.166 122.134 -5.968 RESID 208 (C): HA 4.685 4.685 4.779 -0.094 RESID 208 (C): CA 54.486 54.486 58.318 -3.832 RESID 208 (C): CB 40.730 40.730 27.093 13.637 RESID 209 (A): N 123.897 123.897 127.838 -3.941 RESID 209 (A): HA 4.120 4.120 4.515 -0.395 RESID 209 (A): CA 53.510 53.510 51.633 1.877 RESID 209 (A): CB 18.828 18.828 20.281 -1.453 RESID 210 (D): N 119.630 119.630 118.625 1.005 RESID 210 (D): HA 4.710 4.710 4.425 0.285 RESID 210 (D): CA 53.293 53.293 54.255 -0.962 RESID 210 (D): CB 39.730 39.730 40.454 -0.724 RESID 211 (L): N 121.167 121.167 122.831 -1.664 RESID 211 (L): HA 4.102 4.102 4.164 -0.062 RESID 211 (L): CA 57.840 57.840 56.212 1.628 RESID 211 (L): CB 42.578 42.578 42.182 0.396 RESID 212 (Q): N 118.389 118.389 119.496 -1.107 RESID 212 (Q): HA 3.827 3.827 4.196 -0.369 RESID 212 (Q): CA 59.127 59.127 56.791 2.336 RESID 212 (Q): CB 28.569 28.569 28.740 -0.171 RESID 213 (S): N 114.847 114.847 115.367 -0.520 RESID 213 (S): HA 4.185 4.185 4.349 -0.164 RESID 213 (S): CA 56.081 56.081 58.922 -2.841 RESID 213 (S): CB 63.521 63.521 63.217 0.304 RESID 214 (A): N 125.343 125.343 124.700 0.643 RESID 214 (A): HA 4.254 4.254 4.317 -0.063 RESID 214 (A): CA 54.780 54.780 52.536 2.244 RESID 214 (A): CB 18.584 18.584 18.769 -0.185 RESID 215 (I): N 118.410 118.410 122.255 -3.845 RESID 215 (I): HA 3.705 3.705 3.825 -0.120 RESID 215 (I): CA 64.890 64.890 61.460 3.430 RESID 215 (I): CB 37.135 37.135 36.602 0.533 RESID 216 (N): N 121.431 121.431 120.686 0.745 RESID 216 (N): HA 4.585 4.585 4.618 -0.033 RESID 216 (N): CA 55.280 55.280 53.546 1.734 RESID 216 (N): CB 36.702 36.702 38.400 -1.698 RESID 217 (A): N 122.377 122.377 122.976 -0.599 RESID 217 (A): HA 4.246 4.246 4.219 0.027 RESID 217 (A): CA 54.374 54.374 53.158 1.216 RESID 217 (A): CB 18.000 18.000 18.691 -0.691 RESID 218 (V): N 116.094 116.094 119.895 -3.801 RESID 218 (V): HA 3.981 3.981 3.942 0.039 RESID 218 (V): CA 64.440 64.440 62.585 1.855 RESID 218 (V): CB 32.200 32.200 31.831 0.369 RESID 219 (T): N 109.092 109.092 113.347 -4.255 RESID 219 (T): HA 4.146 4.146 4.245 -0.099 RESID 219 (T): CA 63.510 63.510 62.733 0.777 RESID 219 (T): CB 68.350 68.350 69.106 -0.756 RESID 220 (G): N 110.455 110.455 110.531 -0.076 RESID 220 (G): CA 46.240 46.240 44.657 1.583 RESID 221 (G): N 108.204 108.204 107.912 0.292 RESID 221 (G): CA 43.540 43.540 44.771 -1.231 RESID 222 (P): HA 4.638 4.638 4.766 -0.128 RESID 222 (P): CA 62.390 62.390 62.044 0.346 RESID 222 (P): CB 33.000 33.000 32.672 0.328 RESID 223 (I): N 123.089 123.089 121.214 1.875 RESID 223 (I): HA 4.039 4.039 4.341 -0.302 RESID 223 (I): CA 59.690 59.690 60.461 -0.771 RESID 223 (I): CB 36.510 36.510 36.741 -0.231 RESID 224 (A): N 130.426 130.426 129.283 1.143 RESID 224 (A): HA 4.781 4.781 4.730 0.051 RESID 224 (A): CA 51.779 51.779 51.371 0.408 RESID 224 (A): CB 21.240 21.240 19.512 1.728 RESID 225 (F): N 117.863 117.863 119.607 -1.744 RESID 225 (F): HA 4.700 4.700 4.747 -0.047 RESID 225 (F): CA 56.761 56.761 56.761 0.000 RESID 225 (F): CB 41.967 41.967 40.435 1.532 RESID 226 (G): N 107.033 107.033 109.300 -2.267 RESID 226 (G): CA 44.486 44.486 44.861 -0.375 RESID 228 (D): N 117.058 117.058 118.998 -1.940 RESID 228 (D): HA 4.480 4.480 4.846 -0.366 RESID 228 (D): CA 54.210 54.210 54.883 -0.673 RESID 228 (D): CB 40.380 40.380 40.500 -0.120 RESID 229 (G): N 108.171 108.171 110.093 -1.922 RESID 229 (G): CA 45.747 45.747 44.800 0.947 RESID 230 (A): N 123.375 123.375 124.730 -1.355 RESID 230 (A): HA 4.477 4.477 4.590 -0.113 RESID 230 (A): CA 52.924 52.924 51.803 1.121 RESID 230 (A): CB 20.128 20.128 19.269 0.859 RESID 231 (S): N 112.879 112.879 114.533 -1.654 RESID 231 (S): HA 4.697 4.697 4.673 0.024 RESID 231 (S): CA 57.150 57.150 57.771 -0.621 RESID 231 (S): CB 64.767 64.767 64.064 0.703 RESID 232 (L): N 123.466 123.466 120.999 2.467 RESID 232 (L): HA 3.774 3.774 4.624 -0.850 RESID 232 (L): CA 54.247 54.247 53.492 0.755 RESID 232 (L): CB 42.020 42.020 40.821 1.199 RESID 233 (I): N 118.405 118.405 117.816 0.589 RESID 233 (I): HA 4.445 4.445 4.492 -0.047 RESID 233 (I): CA 59.967 59.967 59.985 -0.018 RESID 233 (I): CB 36.666 36.666 37.764 -1.098 RESID 234 (P): HA 4.175 4.175 4.493 -0.318 RESID 234 (P): CA 66.400 66.400 64.423 1.977 RESID 234 (P): CB 31.590 31.590 31.805 -0.215 RESID 235 (A): N 117.839 117.839 122.095 -4.256 RESID 235 (A): HA 4.161 4.161 4.118 0.043 RESID 235 (A): CA 54.320 54.320 52.270 2.050 RESID 235 (A): CB 18.644 18.644 18.268 0.376 RESID 236 (A): N 118.179 118.179 121.893 -3.714 RESID 236 (A): HA 4.047 4.047 3.911 0.136 RESID 236 (A): CA 54.030 54.030 51.909 2.121 RESID 236 (A): CB 19.070 19.070 18.133 0.937 RESID 237 (Y): N 116.370 116.370 120.927 -4.557 RESID 237 (Y): HA 3.655 3.655 4.089 -0.434 RESID 237 (Y): CA 62.669 62.669 58.718 3.951 RESID 237 (Y): CB 36.626 36.626 38.487 -1.861 RESID 238 (E): N 117.717 117.717 119.985 -2.268 RESID 238 (E): HA 4.180 4.180 4.121 0.059 RESID 238 (E): CA 59.180 59.180 57.052 2.128 RESID 238 (E): CB 29.000 29.000 29.647 -0.647 RESID 239 (I): N 118.657 118.657 119.582 -0.925 RESID 239 (I): HA 3.542 3.542 4.001 -0.459 RESID 239 (I): CA 65.460 65.460 61.264 4.196 RESID 239 (I): CB 38.600 38.600 38.049 0.551 RESID 240 (L): N 119.111 119.111 122.414 -3.303 RESID 240 (L): HA 3.953 3.953 4.262 -0.309 RESID 240 (L): CA 57.730 57.730 55.846 1.885 RESID 240 (L): CB 41.790 41.790 41.561 0.229 RESID 241 (N): N 121.146 121.146 118.401 2.745 RESID 241 (N): HA 4.400 4.400 4.685 -0.285 RESID 241 (N): CA 56.200 56.200 53.909 2.291 RESID 241 (N): CB 36.750 36.750 38.204 -1.454 RESID 242 (R): N 120.168 120.168 121.263 -1.095 RESID 242 (R): HA 4.274 4.274 4.435 -0.161 RESID 242 (R): CA 59.280 59.280 56.435 2.845 RESID 242 (R): CB 31.240 31.240 29.835 1.405 RESID 243 (V): N 121.717 121.717 121.551 0.166 RESID 243 (V): HA 3.365 3.365 3.787 -0.422 RESID 243 (V): CA 67.490 67.490 63.207 4.283 RESID 243 (V): CB 31.104 31.104 31.657 -0.553 RESID 244 (A): N 120.953 120.953 123.583 -2.630 RESID 244 (A): HA 3.797 3.797 4.066 -0.269 RESID 244 (A): CA 55.500 55.500 53.339 2.161 RESID 244 (A): CB 17.992 17.992 18.784 -0.792 RESID 245 (D): N 116.527 116.527 119.736 -3.209 RESID 245 (D): HA 4.364 4.364 4.385 -0.021 RESID 245 (D): CA 57.840 57.840 54.426 3.414 RESID 245 (D): CB 40.200 40.200 41.084 -0.884 RESID 246 (K): N 119.099 119.099 120.487 -1.388 RESID 246 (K): HA 4.098 4.098 4.293 -0.195 RESID 246 (K): CA 58.100 58.100 56.748 1.352 RESID 246 (K): CB 31.389 31.389 32.010 -0.621 RESID 247 (L): N 117.724 117.724 122.153 -4.429 RESID 247 (L): HA 3.932 3.932 4.239 -0.307 RESID 247 (L): CA 57.450 57.450 55.409 2.041 RESID 247 (L): CB 41.200 41.200 41.597 -0.397 RESID 248 (K): N 118.214 118.214 120.919 -2.705 RESID 248 (K): HA 3.912 3.912 4.056 -0.144 RESID 248 (K): CA 59.130 59.130 57.049 2.081 RESID 248 (K): CB 32.180 32.180 32.108 0.071 RESID 249 (A): N 118.186 118.186 123.046 -4.860 RESID 249 (A): HA 4.288 4.288 4.197 0.091 RESID 249 (A): CA 52.800 52.800 52.862 -0.062 RESID 249 (A): CB 18.728 18.728 18.863 -0.135 RESID 250 (C): N 116.796 116.796 120.853 -4.057 RESID 250 (C): HA 5.141 5.141 4.856 0.285 RESID 250 (C): CA 52.688 52.688 57.249 -4.561 RESID 250 (C): CB 41.797 41.797 27.555 14.242 RESID 251 (P): HA 4.375 4.375 4.451 -0.076 RESID 251 (P): CA 64.520 64.520 63.639 0.880 RESID 251 (P): CB 31.680 31.680 31.823 -0.143 RESID 252 (D): N 115.318 115.318 120.280 -4.962 RESID 252 (D): HA 4.776 4.776 4.587 0.189 RESID 252 (D): CA 54.470 54.470 53.972 0.498 RESID 252 (D): CB 40.969 40.969 41.054 -0.085 RESID 253 (A): N 123.618 123.618 124.330 -0.712 RESID 253 (A): HA 4.262 4.262 4.507 -0.245 RESID 253 (A): CA 52.758 52.758 51.384 1.374 RESID 253 (A): CB 19.378 19.378 19.788 -0.410 RESID 254 (R): N 121.112 121.112 121.960 -0.848 RESID 254 (R): HA 5.067 5.067 4.870 0.197 RESID 254 (R): CA 54.238 54.238 55.213 -0.975 RESID 254 (R): CB 32.184 32.184 31.012 1.172 RESID 255 (V): N 114.641 114.641 123.386 -8.745 RESID 255 (V): HA 5.165 5.165 4.801 0.364 RESID 255 (V): CA 58.824 58.824 61.585 -2.761 RESID 255 (V): CB 35.870 35.870 32.724 3.146 RESID 256 (T): N 123.180 123.180 122.645 0.535 RESID 256 (T): HA 4.858 4.858 4.711 0.147 RESID 256 (T): CA 61.924 61.924 62.104 -0.180 RESID 256 (T): CB 70.417 70.417 69.219 1.198 RESID 257 (I): N 127.385 127.385 128.494 -1.109 RESID 257 (I): HA 4.530 4.530 4.425 0.105 RESID 257 (I): CA 58.711 58.711 60.362 -1.651 RESID 257 (I): CB 36.400 36.400 38.337 -1.937 RESID 258 (N): N 125.798 125.798 126.131 -0.333 RESID 258 (N): HA 5.490 5.490 5.224 0.266 RESID 258 (N): CA 51.600 51.600 52.097 -0.497 RESID 258 (N): CB 41.320 41.320 39.361 1.959 RESID 259 (G): N 109.882 109.882 111.039 -1.157 RESID 259 (G): CA 44.130 44.130 44.521 -0.391 RESID 260 (Y): N 118.593 118.593 119.035 -0.442 RESID 260 (Y): HA 5.542 5.542 5.086 0.456 RESID 260 (Y): CA 57.140 57.140 57.057 0.083 RESID 260 (Y): CB 44.718 44.718 40.644 4.074 RESID 261 (T): N 112.242 112.242 114.737 -2.495 RESID 261 (T): HA 4.328 4.328 4.447 -0.119 RESID 261 (T): CA 59.720 59.720 61.864 -2.144 RESID 261 (T): CB 71.480 71.480 69.489 1.991 RESID 262 (D): N 117.333 117.333 121.562 -4.229 RESID 262 (D): HA 4.711 4.711 4.934 -0.223 RESID 262 (D): CA 54.083 54.083 53.785 0.298 RESID 262 (D): CB 41.565 41.565 42.369 -0.804 RESID 263 (N): N 113.654 113.654 120.271 -6.617 RESID 263 (N): HA 4.784 4.784 4.808 -0.024 RESID 263 (N): CA 52.209 52.209 52.973 -0.764 RESID 263 (N): CB 38.150 38.150 38.736 -0.586 RESID 264 (T): N 114.460 114.460 114.762 -0.302 RESID 264 (T): HA 4.093 4.093 4.234 -0.141 RESID 264 (T): CA 63.363 63.363 62.505 0.858 RESID 264 (T): CB 69.800 69.800 69.260 0.540 RESID 265 (G): N 109.094 109.094 109.526 -0.432 RESID 265 (G): CA 44.469 44.469 44.267 0.202 RESID 266 (S): N 114.686 114.686 116.592 -1.906 RESID 266 (S): HA 4.630 4.630 4.496 0.134 RESID 266 (S): CA 57.020 57.020 57.911 -0.891 RESID 266 (S): CB 64.340 64.340 64.211 0.129 RESID 268 (G): N 104.851 104.851 109.247 -4.396 RESID 268 (G): CA 46.240 46.240 44.925 1.315 RESID 269 (I): N 118.487 118.487 120.765 -2.278 RESID 269 (I): HA 4.216 4.216 4.264 -0.048 RESID 269 (I): CA 61.600 61.600 61.507 0.093 RESID 269 (I): CB 38.620 38.620 37.791 0.829 RESID 270 (N): N 120.261 120.261 120.115 0.146 RESID 270 (N): HA 4.542 4.542 4.775 -0.233 RESID 270 (N): CA 55.530 55.530 53.812 1.718 RESID 270 (N): CB 38.270 38.270 38.562 -0.292 RESID 271 (I): N 120.387 120.387 122.451 -2.064 RESID 271 (I): HA 3.594 3.594 4.095 -0.501 RESID 271 (I): CA 67.425 67.425 62.689 4.736 RESID 271 (I): CB 35.160 35.160 36.173 -1.013 RESID 272 (P): HA 4.455 4.455 4.196 0.259 RESID 272 (P): CA 65.930 65.930 64.923 1.007 RESID 272 (P): CB 30.300 30.300 31.322 -1.022 RESID 273 (L): N 119.501 119.501 121.639 -2.138 RESID 273 (L): HA 4.178 4.178 4.228 -0.050 RESID 273 (L): CA 58.310 58.310 56.493 1.817 RESID 273 (L): CB 42.370 42.370 41.044 1.327 RESID 274 (S): N 115.306 115.306 117.005 -1.699 RESID 274 (S): HA 3.759 3.759 4.195 -0.436 RESID 274 (S): CA 62.066 62.066 59.138 2.929 RESID 275 (A): N 127.532 127.532 125.885 1.647 RESID 275 (A): HA 3.858 3.858 4.095 -0.237 RESID 275 (A): CA 54.780 54.780 53.004 1.776 RESID 275 (A): CB 17.477 17.477 18.334 -0.857 RESID 276 (Q): N 120.144 120.144 118.409 1.735 RESID 276 (Q): HA 4.072 4.072 4.038 0.034 RESID 276 (Q): CA 58.534 58.534 56.348 2.186 RESID 276 (Q): CB 27.601 27.601 28.796 -1.195 RESID 277 (R): N 118.459 118.459 120.280 -1.821 RESID 277 (R): HA 3.854 3.854 4.159 -0.305 RESID 277 (R): CA 60.070 60.070 56.001 4.069 RESID 277 (R): CB 28.708 28.708 29.999 -1.291 RESID 278 (A): N 119.120 119.120 124.389 -5.269 RESID 278 (A): HA 3.986 3.986 4.267 -0.281 RESID 278 (A): CA 55.013 55.013 52.607 2.406 RESID 278 (A): CB 18.092 18.092 18.727 -0.635 RESID 279 (K): N 119.187 119.187 120.187 -1.000 RESID 279 (K): HA 3.962 3.962 4.263 -0.301 RESID 279 (K): CA 59.201 59.201 57.665 1.536 RESID 279 (K): CB 32.410 32.410 32.177 0.233 RESID 280 (I): N 118.993 118.993 121.250 -2.257 RESID 280 (I): HA 3.961 3.961 3.911 0.050 RESID 280 (I): CA 65.018 65.018 62.288 2.730 RESID 280 (I): CB 38.270 38.270 37.855 0.415 RESID 281 (V): N 119.358 119.358 121.386 -2.028 RESID 281 (V): HA 3.618 3.618 3.920 -0.302 RESID 281 (V): CA 66.677 66.677 64.755 1.922 RESID 281 (V): CB 31.316 31.316 30.917 0.399 RESID 282 (A): N 123.408 123.408 124.124 -0.716 RESID 282 (A): HA 3.852 3.852 4.194 -0.342 RESID 282 (A): CA 56.070 56.070 53.564 2.506 RESID 282 (A): CB 19.535 19.535 18.741 0.794 RESID 283 (D): N 116.302 116.302 118.755 -2.453 RESID 283 (D): HA 4.278 4.278 4.460 -0.182 RESID 283 (D): CA 57.020 57.020 54.464 2.556 RESID 283 (D): CB 39.683 39.683 40.793 -1.110 RESID 284 (Y): N 122.837 122.837 121.593 1.244 RESID 284 (Y): HA 4.175 4.175 4.415 -0.240 RESID 284 (Y): CA 62.410 62.410 58.897 3.513 RESID 284 (Y): CB 38.390 38.390 38.640 -0.250 RESID 285 (L): N 117.871 117.871 120.966 -3.095 RESID 285 (L): HA 3.825 3.825 4.190 -0.365 RESID 285 (L): CA 58.334 58.334 54.879 3.455 RESID 285 (L): CB 41.080 41.080 41.830 -0.749 RESID 286 (V): N 121.020 121.020 119.803 1.217 RESID 286 (V): HA 4.365 4.365 3.962 0.403 RESID 286 (V): CA 65.290 65.290 62.816 2.474 RESID 286 (V): CB 31.830 31.830 31.574 0.256 RESID 287 (A): N 125.605 125.605 123.021 2.584 RESID 287 (A): HA 4.097 4.097 4.338 -0.241 RESID 287 (A): CA 54.656 54.656 53.025 1.631 RESID 287 (A): CB 16.985 16.985 18.492 -1.507 RESID 288 (R): N 114.868 114.868 119.976 -5.108 RESID 288 (R): HA 4.187 4.187 4.349 -0.162 RESID 288 (R): CA 53.510 53.510 55.577 -2.067 RESID 288 (R): CB 28.900 28.900 30.259 -1.359 RESID 289 (G): N 105.902 105.902 108.462 -2.560 RESID 289 (G): CA 45.170 45.170 44.773 0.397 RESID 290 (V): N 123.863 123.863 121.767 2.096 RESID 290 (V): HA 3.670 3.670 4.124 -0.454 RESID 290 (V): CA 62.978 62.978 61.362 1.616 RESID 290 (V): CB 31.240 31.240 31.888 -0.648 RESID 291 (A): N 130.779 130.779 130.993 -0.214 RESID 291 (A): HA 4.113 4.113 4.465 -0.352 RESID 291 (A): CA 52.807 52.807 51.749 1.058 RESID 291 (A): CB 18.490 18.490 19.442 -0.952 RESID 292 (G): N 112.046 112.046 110.900 1.146 RESID 292 (G): CA 47.561 47.561 45.207 2.354 RESID 293 (D): N 115.754 115.754 119.658 -3.904 RESID 293 (D): HA 4.658 4.658 4.507 0.151 RESID 293 (D): CA 54.210 54.210 54.158 0.052 RESID 293 (D): CB 38.751 38.751 40.894 -2.143 RESID 294 (H): N 117.998 117.998 117.536 0.462 RESID 294 (H): HA 4.639 4.639 4.747 -0.108 RESID 294 (H): CA 55.295 55.295 55.612 -0.317 RESID 294 (H): CB 28.190 28.190 29.937 -1.747 RESID 295 (I): N 118.649 118.649 122.377 -3.728 RESID 295 (I): HA 4.813 4.813 4.516 0.297 RESID 295 (I): CA 60.300 60.300 60.641 -0.341 RESID 295 (I): CB 41.260 41.260 38.333 2.927 RESID 296 (A): N 130.487 130.487 129.973 0.514 RESID 296 (A): HA 4.886 4.886 4.785 0.101 RESID 296 (A): CA 50.340 50.340 51.427 -1.087 RESID 296 (A): CB 21.650 21.650 19.729 1.921 RESID 297 (T): N 113.543 113.543 116.517 -2.974 RESID 297 (T): HA 5.045 5.045 4.971 0.074 RESID 297 (T): CA 60.060 60.060 61.297 -1.237 RESID 297 (T): CB 70.543 70.543 69.828 0.715 RESID 298 (V): N 124.654 124.654 124.234 0.420 RESID 298 (V): HA 4.196 4.196 4.280 -0.084 RESID 298 (V): CA 61.710 61.710 61.754 -0.044 RESID 298 (V): CB 35.340 35.340 34.259 1.081 RESID 299 (G): N 113.806 113.806 114.207 -0.401 RESID 299 (G): CA 45.590 45.590 44.598 0.992 RESID 300 (L): N 125.413 125.413 123.686 1.727 RESID 300 (L): HA 4.329 4.329 4.504 -0.175 RESID 300 (L): CA 54.210 54.210 55.071 -0.861 RESID 300 (L): CB 41.790 41.790 41.655 0.135 RESID 301 (G): N 108.917 108.917 109.793 -0.876 RESID 301 (G): CA 46.197 46.197 44.677 1.520 RESID 302 (S): N 120.406 120.406 117.772 2.634 RESID 302 (S): HA 4.658 4.658 4.974 -0.316 RESID 302 (S): CA 58.025 58.025 58.053 -0.028 RESID 302 (S): CB 64.348 64.348 63.452 0.896 RESID 303 (V): N 118.119 118.119 121.752 -3.633 RESID 303 (V): HA 4.132 4.132 4.253 -0.121 RESID 303 (V): CA 61.480 61.480 63.251 -1.771 RESID 303 (V): CB 32.500 32.500 31.709 0.791 RESID 304 (N): N 114.780 114.780 121.357 -6.577 RESID 304 (N): HA 4.350 4.350 5.145 -0.795 RESID 304 (N): CA 53.230 53.230 51.965 1.265 RESID 304 (N): CB 38.390 38.390 39.175 -0.785 RESID 305 (P): HA 4.336 4.336 4.722 -0.386 RESID 305 (P): CA 63.910 63.910 62.824 1.087 RESID 305 (P): CB 30.701 30.701 32.648 -1.948 RESID 306 (I): N 116.453 116.453 117.410 -0.957 RESID 306 (I): HA 4.256 4.256 4.735 -0.479 RESID 306 (I): CA 60.890 60.890 61.106 -0.216 RESID 306 (I): CB 39.000 39.000 38.309 0.692 RESID 307 (A): N 127.341 127.341 123.590 3.751 RESID 307 (A): HA 4.542 4.542 4.591 -0.049 RESID 307 (A): CA 49.907 49.907 51.440 -1.533 RESID 307 (A): CB 23.023 23.023 20.023 3.000 RESID 308 (S): HA 4.251 4.251 4.570 -0.319 RESID 308 (S): CA 57.980 57.980 57.735 0.245 RESID 308 (S): CB 63.478 63.478 63.715 -0.237 RESID 309 (N): N 123.646 123.646 126.458 -2.812 RESID 309 (N): HA 4.784 4.784 4.760 0.024 RESID 309 (N): CA 54.492 54.492 53.506 0.986 RESID 309 (N): CB 39.560 39.560 38.337 1.223 RESID 310 (A): N 122.194 122.194 123.143 -0.949 RESID 310 (A): HA 4.245 4.245 4.418 -0.173 RESID 310 (A): CA 53.563 53.563 51.995 1.568 RESID 310 (A): CB 19.267 19.267 18.879 0.388 RESID 311 (T): N 105.411 105.411 113.136 -7.725 RESID 311 (T): HA 5.040 5.040 4.664 0.376 RESID 311 (T): CA 57.064 57.064 59.193 -2.129 RESID 311 (T): CB 69.800 69.800 69.812 -0.012 RESID 312 (P): HA 4.142 4.142 4.292 -0.150 RESID 312 (P): CA 65.230 65.230 63.998 1.232 RESID 312 (P): CB 31.320 31.320 32.237 -0.917 RESID 313 (E): N 118.377 118.377 120.039 -1.662 RESID 313 (E): HA 4.066 4.066 4.317 -0.251 RESID 313 (E): CA 59.720 59.720 56.549 3.171 RESID 313 (E): CB 28.430 28.430 29.335 -0.905 RESID 314 (G): N 111.905 111.905 110.173 1.732 RESID 314 (G): CA 46.818 46.818 44.749 2.069 RESID 315 (R): N 119.012 119.012 121.635 -2.623 RESID 315 (R): HA 4.048 4.048 4.245 -0.197 RESID 315 (R): CA 60.601 60.601 56.135 4.466 RESID 315 (R): CB 30.600 30.600 30.289 0.311 RESID 316 (A): N 116.527 116.527 123.789 -7.262 RESID 316 (A): HA 3.950 3.950 4.333 -0.383 RESID 316 (A): CA 54.564 54.564 52.927 1.637 RESID 316 (A): CB 17.895 17.895 18.613 -0.718 RESID 317 (K): N 117.255 117.255 119.800 -2.545 RESID 317 (K): HA 4.038 4.038 4.356 -0.318 RESID 317 (K): CA 57.621 57.621 55.952 1.669 RESID 317 (K): CB 32.510 32.510 32.537 -0.027 RESID 318 (N): N 114.158 114.158 118.862 -4.704 RESID 318 (N): HA 4.566 4.566 4.572 -0.006 RESID 318 (N): CA 54.640 54.640 53.439 1.201 RESID 318 (N): CB 37.809 37.809 38.449 -0.640 RESID 319 (R): N 118.146 118.146 122.075 -3.929 RESID 319 (R): HA 4.210 4.210 4.583 -0.373 RESID 319 (R): CA 56.000 56.000 55.841 0.159 RESID 319 (R): CB 29.168 29.168 30.209 -1.041 RESID 320 (R): N 121.512 121.512 123.823 -2.311 RESID 320 (R): HA 5.519 5.519 5.203 0.316 RESID 320 (R): CA 54.560 54.560 55.291 -0.731 RESID 320 (R): CB 32.000 32.000 31.928 0.072 RESID 321 (V): N 116.321 116.321 122.117 -5.796 RESID 321 (V): HA 5.637 5.637 4.737 0.900 RESID 321 (V): CA 59.400 59.400 61.753 -2.353 RESID 321 (V): CB 36.540 36.540 34.195 2.345 RESID 322 (E): N 123.621 123.621 124.498 -0.877 RESID 322 (E): HA 5.040 5.040 4.862 0.178 RESID 322 (E): CA 54.600 54.600 56.269 -1.669 RESID 322 (E): CB 33.174 33.174 31.366 1.808 RESID 323 (I): N 121.679 121.679 124.870 -3.191 RESID 323 (I): HA 4.466 4.466 4.492 -0.026 RESID 323 (I): CA 61.390 61.390 60.524 0.866 RESID 323 (I): CB 38.970 38.970 38.407 0.563 RESID 324 (V): N 130.199 130.199 127.050 3.149 RESID 324 (V): HA 4.719 4.719 4.551 0.168 RESID 324 (V): CA 61.240 61.240 61.378 -0.138 RESID 324 (V): CB 34.700 34.700 32.351 2.349 RESID 325 (V): N 126.689 126.689 127.364 -0.675 RESID 325 (V): HA 4.303 4.303 4.466 -0.163 RESID 325 (V): CA 61.926 61.926 61.719 0.207 RESID 325 (V): CB 32.650 32.650 32.337 0.313 N HA C CA CB H RESID 198 (A): 0.951 ----- ----- -0.708 -0.708 ----- RESID 200 (P): ----- 0.093 ----- 0.275 -0.281 ----- RESID 201 (G): 0.022 ----- ----- -0.133 ----- ----- RESID 203 (P): ----- -0.083 ----- -0.241 -0.783 ----- RESID 204 (A): 0.787 -0.521 ----- 0.061 0.792 ----- RESID 205 (S): 1.898 -0.591 ----- -0.736 0.298 ----- RESID 206 (G): 1.444 ----- ----- 0.065 ----- ----- RESID 208 (C): -5.968 -0.094 ----- -3.832 13.637 ----- RESID 209 (A): -3.941 -0.395 ----- 1.877 -1.453 ----- RESID 210 (D): 1.005 0.285 ----- -0.962 -0.724 ----- RESID 211 (L): -1.664 -0.062 ----- 1.628 0.396 ----- RESID 212 (Q): -1.107 -0.369 ----- 2.336 -0.171 ----- RESID 213 (S): -0.520 -0.164 ----- -2.841 0.304 ----- RESID 214 (A): 0.643 -0.063 ----- 2.244 -0.185 ----- RESID 215 (I): -3.845 -0.120 ----- 3.430 0.533 ----- RESID 216 (N): 0.745 -0.033 ----- 1.734 -1.698 ----- RESID 217 (A): -0.599 0.027 ----- 1.216 -0.691 ----- RESID 218 (V): -3.801 0.039 ----- 1.855 0.369 ----- RESID 219 (T): -4.255 -0.099 ----- 0.777 -0.756 ----- RESID 220 (G): -0.076 ----- ----- 1.583 ----- ----- RESID 221 (G): 0.292 ----- ----- -1.231 ----- ----- RESID 222 (P): ----- -0.128 ----- 0.346 0.328 ----- RESID 223 (I): 1.875 -0.302 ----- -0.771 -0.231 ----- RESID 224 (A): 1.143 0.051 ----- 0.408 1.728 ----- RESID 225 (F): -1.744 -0.047 ----- 0.000 1.532 ----- RESID 226 (G): -2.267 ----- ----- -0.375 ----- ----- RESID 228 (D): -1.940 -0.366 ----- -0.673 -0.120 ----- RESID 229 (G): -1.922 ----- ----- 0.947 ----- ----- RESID 230 (A): -1.355 -0.113 ----- 1.121 0.859 ----- RESID 231 (S): -1.654 0.024 ----- -0.621 0.703 ----- RESID 232 (L): 2.467 -0.850 ----- 0.755 1.199 ----- RESID 233 (I): 0.589 -0.047 ----- -0.018 -1.098 ----- RESID 234 (P): ----- -0.318 ----- 1.977 -0.215 ----- RESID 235 (A): -4.256 0.043 ----- 2.050 0.376 ----- RESID 236 (A): -3.714 0.136 ----- 2.121 0.937 ----- RESID 237 (Y): -4.557 -0.434 ----- 3.951 -1.861 ----- RESID 238 (E): -2.268 0.059 ----- 2.128 -0.647 ----- RESID 239 (I): -0.925 -0.459 ----- 4.196 0.551 ----- RESID 240 (L): -3.303 -0.309 ----- 1.885 0.229 ----- RESID 241 (N): 2.745 -0.285 ----- 2.291 -1.454 ----- RESID 242 (R): -1.095 -0.161 ----- 2.845 1.405 ----- RESID 243 (V): 0.166 -0.422 ----- 4.283 -0.553 ----- RESID 244 (A): -2.630 -0.269 ----- 2.161 -0.792 ----- RESID 245 (D): -3.209 -0.021 ----- 3.414 -0.884 ----- RESID 246 (K): -1.388 -0.195 ----- 1.352 -0.621 ----- RESID 247 (L): -4.429 -0.307 ----- 2.041 -0.397 ----- RESID 248 (K): -2.705 -0.144 ----- 2.081 0.071 ----- RESID 249 (A): -4.860 0.091 ----- -0.062 -0.135 ----- RESID 250 (C): -4.057 0.285 ----- -4.561 14.242 ----- RESID 251 (P): ----- -0.076 ----- 0.880 -0.143 ----- RESID 252 (D): -4.962 0.189 ----- 0.498 -0.085 ----- RESID 253 (A): -0.712 -0.245 ----- 1.374 -0.410 ----- RESID 254 (R): -0.848 0.197 ----- -0.975 1.172 ----- RESID 255 (V): -8.745 0.364 ----- -2.761 3.146 ----- RESID 256 (T): 0.535 0.147 ----- -0.180 1.198 ----- RESID 257 (I): -1.109 0.105 ----- -1.651 -1.937 ----- RESID 258 (N): -0.333 0.266 ----- -0.497 1.959 ----- RESID 259 (G): -1.157 ----- ----- -0.391 ----- ----- RESID 260 (Y): -0.442 0.456 ----- 0.083 4.074 ----- RESID 261 (T): -2.495 -0.119 ----- -2.144 1.991 ----- RESID 262 (D): -4.229 -0.223 ----- 0.298 -0.804 ----- RESID 263 (N): -6.617 -0.024 ----- -0.764 -0.586 ----- RESID 264 (T): -0.302 -0.141 ----- 0.858 0.540 ----- RESID 265 (G): -0.432 ----- ----- 0.202 ----- ----- RESID 266 (S): -1.906 0.134 ----- -0.891 0.129 ----- RESID 268 (G): -4.396 ----- ----- 1.315 ----- ----- RESID 269 (I): -2.278 -0.048 ----- 0.093 0.829 ----- RESID 270 (N): 0.146 -0.233 ----- 1.718 -0.292 ----- RESID 271 (I): -2.064 -0.501 ----- 4.736 -1.013 ----- RESID 272 (P): ----- 0.259 ----- 1.007 -1.022 ----- RESID 273 (L): -2.138 -0.050 ----- 1.817 1.327 ----- RESID 274 (S): -1.699 -0.436 ----- 2.929 ----- ----- RESID 275 (A): 1.647 -0.237 ----- 1.776 -0.857 ----- RESID 276 (Q): 1.735 0.034 ----- 2.186 -1.195 ----- RESID 277 (R): -1.821 -0.305 ----- 4.069 -1.291 ----- RESID 278 (A): -5.269 -0.281 ----- 2.406 -0.635 ----- RESID 279 (K): -1.000 -0.301 ----- 1.536 0.233 ----- RESID 280 (I): -2.257 0.050 ----- 2.730 0.415 ----- RESID 281 (V): -2.028 -0.302 ----- 1.922 0.399 ----- RESID 282 (A): -0.716 -0.342 ----- 2.506 0.794 ----- RESID 283 (D): -2.453 -0.182 ----- 2.556 -1.110 ----- RESID 284 (Y): 1.244 -0.240 ----- 3.513 -0.250 ----- RESID 285 (L): -3.095 -0.365 ----- 3.455 -0.749 ----- RESID 286 (V): 1.217 0.403 ----- 2.474 0.256 ----- RESID 287 (A): 2.584 -0.241 ----- 1.631 -1.507 ----- RESID 288 (R): -5.108 -0.162 ----- -2.067 -1.359 ----- RESID 289 (G): -2.560 ----- ----- 0.397 ----- ----- RESID 290 (V): 2.096 -0.454 ----- 1.616 -0.648 ----- RESID 291 (A): -0.214 -0.352 ----- 1.058 -0.952 ----- RESID 292 (G): 1.146 ----- ----- 2.354 ----- ----- RESID 293 (D): -3.904 0.151 ----- 0.052 -2.143 ----- RESID 294 (H): 0.462 -0.108 ----- -0.317 -1.747 ----- RESID 295 (I): -3.728 0.297 ----- -0.341 2.927 ----- RESID 296 (A): 0.514 0.101 ----- -1.087 1.921 ----- RESID 297 (T): -2.974 0.074 ----- -1.237 0.715 ----- RESID 298 (V): 0.420 -0.084 ----- -0.044 1.081 ----- RESID 299 (G): -0.401 ----- ----- 0.992 ----- ----- RESID 300 (L): 1.727 -0.175 ----- -0.861 0.135 ----- RESID 301 (G): -0.876 ----- ----- 1.520 ----- ----- RESID 302 (S): 2.634 -0.316 ----- -0.028 0.896 ----- RESID 303 (V): -3.633 -0.121 ----- -1.771 0.791 ----- RESID 304 (N): -6.577 -0.795 ----- 1.265 -0.785 ----- RESID 305 (P): ----- -0.386 ----- 1.087 -1.948 ----- RESID 306 (I): -0.957 -0.479 ----- -0.216 0.692 ----- RESID 307 (A): 3.751 -0.049 ----- -1.533 3.000 ----- RESID 308 (S): ----- -0.319 ----- 0.245 -0.237 ----- RESID 309 (N): -2.812 0.024 ----- 0.986 1.223 ----- RESID 310 (A): -0.949 -0.173 ----- 1.568 0.388 ----- RESID 311 (T): -7.725 0.376 ----- -2.129 -0.012 ----- RESID 312 (P): ----- -0.150 ----- 1.232 -0.917 ----- RESID 313 (E): -1.662 -0.251 ----- 3.171 -0.905 ----- RESID 314 (G): 1.732 ----- ----- 2.069 ----- ----- RESID 315 (R): -2.623 -0.197 ----- 4.466 0.311 ----- RESID 316 (A): -7.262 -0.383 ----- 1.637 -0.718 ----- RESID 317 (K): -2.545 -0.318 ----- 1.669 -0.027 ----- RESID 318 (N): -4.704 -0.006 ----- 1.201 -0.640 ----- RESID 319 (R): -3.929 -0.373 ----- 0.159 -1.041 ----- RESID 320 (R): -2.311 0.316 ----- -0.731 0.072 ----- RESID 321 (V): -5.796 0.900 ----- -2.353 2.345 ----- RESID 322 (E): -0.877 0.178 ----- -1.669 1.808 ----- RESID 323 (I): -3.191 -0.026 ----- 0.866 0.563 ----- RESID 324 (V): 3.149 0.168 ----- -0.138 2.349 ----- RESID 325 (V): -0.675 -0.163 ----- 0.207 0.313 ----- DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 114 Average Difference: 1.579 +/- 2.503 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 135 Average Difference: 0.092 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.892 ppm Count: 124 Average Difference: -0.785 +/- 1.729 ppm DATA CS_STAT_INFO CB RMS: 2.219 ppm Count: 109 Average Difference: -0.322 +/- 2.205 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.995 -0.618 RESID 197 (Q): CA 55.439 55.439 55.747 -0.308 RESID 197 (Q): CB 29.761 29.761 30.111 -0.350 RESID 198 (A): N 127.887 127.887 125.889 1.998 RESID 198 (A): CA 50.344 50.344 50.735 -0.391 RESID 198 (A): CB 17.659 17.659 18.578 -0.919 RESID 200 (P): HA 4.432 4.432 4.379 0.053 RESID 200 (P): CA 63.102 63.102 63.050 0.052 RESID 200 (P): CB 32.036 32.036 32.234 -0.199 RESID 201 (G): N 108.979 108.979 109.583 -0.604 RESID 201 (G): CA 44.250 44.250 44.316 -0.066 RESID 203 (P): HA 4.416 4.416 4.479 -0.063 RESID 203 (P): CA 62.677 62.677 63.083 -0.406 RESID 203 (P): CB 31.706 31.706 32.395 -0.689 RESID 204 (A): N 124.349 124.349 125.938 -1.589 RESID 204 (A): HA 4.306 4.306 4.521 -0.215 RESID 204 (A): CA 52.248 52.248 51.759 0.489 RESID 204 (A): CB 19.019 19.019 19.166 -0.147 RESID 205 (S): N 114.233 114.233 115.543 -1.310 RESID 205 (S): HA 4.499 4.499 4.405 0.094 RESID 205 (S): CA 57.731 57.731 57.801 -0.070 RESID 205 (S): CB 64.400 64.400 63.745 0.655 RESID 206 (G): N 110.371 110.371 110.470 -0.099 RESID 206 (G): CA 44.915 44.915 44.334 0.581 RESID 208 (C): N 116.166 116.166 119.062 -2.896 RESID 208 (C): HA 4.685 4.685 4.943 -0.258 RESID 208 (C): CA 54.486 54.486 57.264 -2.778 RESID 208 (C): CB 40.730 40.730 27.405 13.325 RESID 209 (A): N 123.897 123.897 122.647 1.250 RESID 209 (A): HA 4.120 4.120 4.630 -0.510 RESID 209 (A): CA 53.510 53.510 51.746 1.764 RESID 209 (A): CB 18.828 18.828 20.221 -1.393 RESID 210 (D): N 119.630 119.630 118.987 0.643 RESID 210 (D): HA 4.710 4.710 4.416 0.294 RESID 210 (D): CA 53.293 53.293 54.325 -1.032 RESID 210 (D): CB 39.730 39.730 40.518 -0.788 RESID 211 (L): N 121.167 121.167 122.865 -1.698 RESID 211 (L): HA 4.102 4.102 4.155 -0.053 RESID 211 (L): CA 57.840 57.840 56.161 1.679 RESID 211 (L): CB 42.578 42.578 42.188 0.390 RESID 212 (Q): N 118.389 118.389 119.519 -1.130 RESID 212 (Q): HA 3.827 3.827 4.160 -0.333 RESID 212 (Q): CA 59.127 59.127 56.771 2.356 RESID 212 (Q): CB 28.569 28.569 28.608 -0.039 RESID 213 (S): N 114.847 114.847 115.814 -0.967 RESID 213 (S): HA 4.185 4.185 4.416 -0.231 RESID 213 (S): CA 56.081 56.081 59.534 -3.453 RESID 213 (S): CB 63.521 63.521 63.020 0.501 RESID 214 (A): N 125.343 125.343 124.723 0.620 RESID 214 (A): HA 4.254 4.254 4.352 -0.098 RESID 214 (A): CA 54.780 54.780 52.507 2.273 RESID 214 (A): CB 18.584 18.584 18.755 -0.171 RESID 215 (I): N 118.410 118.410 122.197 -3.787 RESID 215 (I): HA 3.705 3.705 3.824 -0.119 RESID 215 (I): CA 64.890 64.890 61.395 3.495 RESID 215 (I): CB 37.135 37.135 36.597 0.537 RESID 216 (N): N 121.431 121.431 120.704 0.727 RESID 216 (N): HA 4.585 4.585 4.586 -0.001 RESID 216 (N): CA 55.280 55.280 53.640 1.640 RESID 216 (N): CB 36.702 36.702 38.406 -1.704 RESID 217 (A): N 122.377 122.377 122.926 -0.549 RESID 217 (A): HA 4.246 4.246 4.210 0.036 RESID 217 (A): CA 54.374 54.374 53.236 1.138 RESID 217 (A): CB 18.000 18.000 18.713 -0.713 RESID 218 (V): N 116.094 116.094 119.576 -3.482 RESID 218 (V): HA 3.981 3.981 3.932 0.049 RESID 218 (V): CA 64.440 64.440 62.535 1.905 RESID 218 (V): CB 32.200 32.200 31.831 0.369 RESID 219 (T): N 109.092 109.092 114.510 -5.418 RESID 219 (T): HA 4.146 4.146 4.204 -0.058 RESID 219 (T): CA 63.510 63.510 62.620 0.890 RESID 219 (T): CB 68.350 68.350 69.078 -0.728 RESID 220 (G): N 110.455 110.455 110.075 0.380 RESID 220 (G): CA 46.240 46.240 44.606 1.634 RESID 221 (G): N 108.204 108.204 107.834 0.370 RESID 221 (G): CA 43.540 43.540 44.628 -1.088 RESID 222 (P): HA 4.638 4.638 4.644 -0.006 RESID 222 (P): CA 62.390 62.390 62.151 0.239 RESID 222 (P): CB 33.000 33.000 32.519 0.481 RESID 223 (I): N 123.089 123.089 121.354 1.735 RESID 223 (I): HA 4.039 4.039 4.332 -0.293 RESID 223 (I): CA 59.690 59.690 60.496 -0.806 RESID 223 (I): CB 36.510 36.510 36.531 -0.021 RESID 224 (A): N 130.426 130.426 129.381 1.045 RESID 224 (A): HA 4.781 4.781 4.679 0.102 RESID 224 (A): CA 51.779 51.779 51.282 0.497 RESID 224 (A): CB 21.240 21.240 19.698 1.542 RESID 225 (F): N 117.863 117.863 120.011 -2.148 RESID 225 (F): HA 4.700 4.700 4.766 -0.066 RESID 225 (F): CA 56.761 56.761 57.018 -0.257 RESID 225 (F): CB 41.967 41.967 40.271 1.696 RESID 226 (G): N 107.033 107.033 111.436 -4.403 RESID 226 (G): CA 44.486 44.486 45.594 -1.108 RESID 228 (D): N 117.058 117.058 119.055 -1.997 RESID 228 (D): HA 4.480 4.480 4.718 -0.238 RESID 228 (D): CA 54.210 54.210 54.175 0.035 RESID 228 (D): CB 40.380 40.380 41.542 -1.162 RESID 229 (G): N 108.171 108.171 110.263 -2.092 RESID 229 (G): CA 45.747 45.747 44.893 0.854 RESID 230 (A): N 123.375 123.375 124.556 -1.181 RESID 230 (A): HA 4.477 4.477 4.490 -0.013 RESID 230 (A): CA 52.924 52.924 53.102 -0.178 RESID 230 (A): CB 20.128 20.128 18.911 1.217 RESID 231 (S): N 112.879 112.879 114.248 -1.369 RESID 231 (S): HA 4.697 4.697 4.568 0.129 RESID 231 (S): CA 57.150 57.150 58.059 -0.909 RESID 231 (S): CB 64.767 64.767 63.629 1.138 RESID 232 (L): N 123.466 123.466 121.326 2.140 RESID 232 (L): HA 3.774 3.774 3.744 0.030 RESID 232 (L): CA 54.247 54.247 54.086 0.161 RESID 232 (L): CB 42.020 42.020 41.240 0.780 RESID 233 (I): N 118.405 118.405 118.934 -0.529 RESID 233 (I): HA 4.445 4.445 4.308 0.137 RESID 233 (I): CA 59.967 59.967 60.188 -0.221 RESID 233 (I): CB 36.666 36.666 37.969 -1.303 RESID 234 (P): HA 4.175 4.175 4.379 -0.204 RESID 234 (P): CA 66.400 66.400 64.410 1.990 RESID 234 (P): CB 31.590 31.590 31.780 -0.190 RESID 235 (A): N 117.839 117.839 122.232 -4.393 RESID 235 (A): HA 4.161 4.161 4.228 -0.067 RESID 235 (A): CA 54.320 54.320 52.396 1.924 RESID 235 (A): CB 18.644 18.644 18.374 0.270 RESID 236 (A): N 118.179 118.179 123.173 -4.994 RESID 236 (A): HA 4.047 4.047 4.038 0.009 RESID 236 (A): CA 54.030 54.030 52.341 1.689 RESID 236 (A): CB 19.070 19.070 18.429 0.641 RESID 237 (Y): N 116.370 116.370 119.738 -3.368 RESID 237 (Y): HA 3.655 3.655 3.975 -0.320 RESID 237 (Y): CA 62.669 62.669 57.073 5.596 RESID 237 (Y): CB 36.626 36.626 37.810 -1.184 RESID 238 (E): N 117.717 117.717 120.857 -3.140 RESID 238 (E): HA 4.180 4.180 4.225 -0.045 RESID 238 (E): CA 59.180 59.180 56.911 2.269 RESID 238 (E): CB 29.000 29.000 29.662 -0.662 RESID 239 (I): N 118.657 118.657 119.648 -0.991 RESID 239 (I): HA 3.542 3.542 3.957 -0.415 RESID 239 (I): CA 65.460 65.460 61.528 3.932 RESID 239 (I): CB 38.600 38.600 37.965 0.635 RESID 240 (L): N 119.111 119.111 121.873 -2.762 RESID 240 (L): HA 3.953 3.953 4.216 -0.263 RESID 240 (L): CA 57.730 57.730 55.383 2.347 RESID 240 (L): CB 41.790 41.790 41.399 0.391 RESID 241 (N): N 121.146 121.146 119.010 2.136 RESID 241 (N): HA 4.400 4.400 4.647 -0.247 RESID 241 (N): CA 56.200 56.200 54.393 1.807 RESID 241 (N): CB 36.750 36.750 38.478 -1.728 RESID 242 (R): N 120.168 120.168 120.467 -0.299 RESID 242 (R): HA 4.274 4.274 4.391 -0.117 RESID 242 (R): CA 59.280 59.280 56.154 3.126 RESID 242 (R): CB 31.240 31.240 30.332 0.908 RESID 243 (V): N 121.717 121.717 121.577 0.140 RESID 243 (V): HA 3.365 3.365 3.793 -0.428 RESID 243 (V): CA 67.490 67.490 63.349 4.141 RESID 243 (V): CB 31.104 31.104 31.631 -0.527 RESID 244 (A): N 120.953 120.953 123.559 -2.606 RESID 244 (A): HA 3.797 3.797 4.072 -0.275 RESID 244 (A): CA 55.500 55.500 53.374 2.126 RESID 244 (A): CB 17.992 17.992 18.770 -0.778 RESID 245 (D): N 116.527 116.527 119.597 -3.070 RESID 245 (D): HA 4.364 4.364 4.389 -0.025 RESID 245 (D): CA 57.840 57.840 54.534 3.306 RESID 245 (D): CB 40.200 40.200 41.076 -0.876 RESID 246 (K): N 119.099 119.099 120.485 -1.386 RESID 246 (K): HA 4.098 4.098 4.286 -0.188 RESID 246 (K): CA 58.100 58.100 56.796 1.304 RESID 246 (K): CB 31.389 31.389 32.032 -0.643 RESID 247 (L): N 117.724 117.724 122.275 -4.551 RESID 247 (L): HA 3.932 3.932 4.226 -0.294 RESID 247 (L): CA 57.450 57.450 55.534 1.916 RESID 247 (L): CB 41.200 41.200 41.629 -0.429 RESID 248 (K): N 118.214 118.214 120.871 -2.657 RESID 248 (K): HA 3.912 3.912 4.126 -0.214 RESID 248 (K): CA 59.130 59.130 56.853 2.277 RESID 248 (K): CB 32.180 32.180 32.176 0.004 RESID 249 (A): N 118.186 118.186 123.128 -4.942 RESID 249 (A): HA 4.288 4.288 4.192 0.096 RESID 249 (A): CA 52.800 52.800 52.828 -0.028 RESID 249 (A): CB 18.728 18.728 18.832 -0.104 RESID 250 (C): N 116.796 116.796 120.749 -3.953 RESID 250 (C): HA 5.141 5.141 4.763 0.378 RESID 250 (C): CA 52.688 52.688 57.239 -4.551 RESID 250 (C): CB 41.797 41.797 27.426 14.371 RESID 251 (P): HA 4.375 4.375 4.440 -0.065 RESID 251 (P): CA 64.520 64.520 63.693 0.827 RESID 251 (P): CB 31.680 31.680 31.809 -0.129 RESID 252 (D): N 115.318 115.318 119.386 -4.068 RESID 252 (D): HA 4.776 4.776 4.327 0.449 RESID 252 (D): CA 54.470 54.470 53.531 0.939 RESID 252 (D): CB 40.969 40.969 41.111 -0.142 RESID 253 (A): N 123.618 123.618 124.209 -0.591 RESID 253 (A): HA 4.262 4.262 4.446 -0.184 RESID 253 (A): CA 52.758 52.758 51.607 1.151 RESID 253 (A): CB 19.378 19.378 19.418 -0.040 RESID 254 (R): N 121.112 121.112 121.895 -0.783 RESID 254 (R): HA 5.067 5.067 4.807 0.260 RESID 254 (R): CA 54.238 54.238 54.779 -0.541 RESID 254 (R): CB 32.184 32.184 30.711 1.473 RESID 255 (V): N 114.641 114.641 123.679 -9.038 RESID 255 (V): HA 5.165 5.165 4.819 0.346 RESID 255 (V): CA 58.824 58.824 61.491 -2.667 RESID 255 (V): CB 35.870 35.870 32.557 3.313 RESID 256 (T): N 123.180 123.180 122.481 0.699 RESID 256 (T): HA 4.858 4.858 4.700 0.158 RESID 256 (T): CA 61.924 61.924 62.265 -0.341 RESID 256 (T): CB 70.417 70.417 68.934 1.483 RESID 257 (I): N 127.385 127.385 128.613 -1.228 RESID 257 (I): HA 4.530 4.530 4.428 0.102 RESID 257 (I): CA 58.711 58.711 60.593 -1.882 RESID 257 (I): CB 36.400 36.400 38.464 -2.064 RESID 258 (N): N 125.798 125.798 125.982 -0.184 RESID 258 (N): HA 5.490 5.490 5.252 0.238 RESID 258 (N): CA 51.600 51.600 52.041 -0.441 RESID 258 (N): CB 41.320 41.320 39.296 2.024 RESID 259 (G): N 109.882 109.882 110.867 -0.985 RESID 259 (G): CA 44.130 44.130 44.509 -0.379 RESID 260 (Y): N 118.593 118.593 119.187 -0.594 RESID 260 (Y): HA 5.542 5.542 4.938 0.604 RESID 260 (Y): CA 57.140 57.140 56.892 0.248 RESID 260 (Y): CB 44.718 44.718 40.408 4.310 RESID 261 (T): N 112.242 112.242 115.661 -3.419 RESID 261 (T): HA 4.328 4.328 4.420 -0.092 RESID 261 (T): CA 59.720 59.720 61.651 -1.931 RESID 261 (T): CB 71.480 71.480 69.620 1.860 RESID 262 (D): N 117.333 117.333 121.640 -4.307 RESID 262 (D): HA 4.711 4.711 4.854 -0.143 RESID 262 (D): CA 54.083 54.083 53.973 0.110 RESID 262 (D): CB 41.565 41.565 42.184 -0.619 RESID 263 (N): N 113.654 113.654 121.066 -7.412 RESID 263 (N): HA 4.784 4.784 4.795 -0.011 RESID 263 (N): CA 52.209 52.209 53.355 -1.145 RESID 263 (N): CB 38.150 38.150 38.568 -0.418 RESID 264 (T): N 114.460 114.460 115.955 -1.495 RESID 264 (T): HA 4.093 4.093 4.278 -0.185 RESID 264 (T): CA 63.363 63.363 62.089 1.274 RESID 264 (T): CB 69.800 69.800 68.983 0.817 RESID 265 (G): N 109.094 109.094 109.823 -0.729 RESID 265 (G): CA 44.469 44.469 44.275 0.194 RESID 266 (S): N 114.686 114.686 116.683 -1.997 RESID 266 (S): HA 4.630 4.630 4.507 0.123 RESID 266 (S): CA 57.020 57.020 58.228 -1.208 RESID 266 (S): CB 64.340 64.340 63.945 0.395 RESID 268 (G): N 104.851 104.851 109.505 -4.654 RESID 268 (G): CA 46.240 46.240 44.850 1.390 RESID 269 (I): N 118.487 118.487 121.110 -2.623 RESID 269 (I): HA 4.216 4.216 4.266 -0.050 RESID 269 (I): CA 61.600 61.600 60.712 0.888 RESID 269 (I): CB 38.620 38.620 37.867 0.752 RESID 270 (N): N 120.261 120.261 119.505 0.756 RESID 270 (N): HA 4.542 4.542 4.567 -0.025 RESID 270 (N): CA 55.530 55.530 53.815 1.715 RESID 270 (N): CB 38.270 38.270 38.393 -0.123 RESID 271 (I): N 120.387 120.387 121.900 -1.513 RESID 271 (I): HA 3.594 3.594 4.070 -0.476 RESID 271 (I): CA 67.425 67.425 62.669 4.756 RESID 271 (I): CB 35.160 35.160 36.114 -0.954 RESID 272 (P): HA 4.455 4.455 4.229 0.226 RESID 272 (P): CA 65.930 65.930 64.721 1.209 RESID 272 (P): CB 30.300 30.300 31.494 -1.194 RESID 273 (L): N 119.501 119.501 120.984 -1.483 RESID 273 (L): HA 4.178 4.178 4.215 -0.037 RESID 273 (L): CA 58.310 58.310 56.344 1.966 RESID 273 (L): CB 42.370 42.370 41.500 0.870 RESID 274 (S): N 115.306 115.306 116.881 -1.575 RESID 274 (S): HA 3.759 3.759 4.148 -0.389 RESID 274 (S): CA 62.066 62.066 59.236 2.829 RESID 275 (A): N 127.532 127.532 125.536 1.996 RESID 275 (A): HA 3.858 3.858 4.151 -0.293 RESID 275 (A): CA 54.780 54.780 52.923 1.857 RESID 275 (A): CB 17.477 17.477 18.363 -0.886 RESID 276 (Q): N 120.144 120.144 119.149 0.995 RESID 276 (Q): HA 4.072 4.072 4.196 -0.124 RESID 276 (Q): CA 58.534 58.534 57.348 1.186 RESID 276 (Q): CB 27.601 27.601 28.537 -0.936 RESID 277 (R): N 118.459 118.459 120.536 -2.077 RESID 277 (R): HA 3.854 3.854 4.200 -0.346 RESID 277 (R): CA 60.070 60.070 56.865 3.205 RESID 277 (R): CB 28.708 28.708 29.717 -1.009 RESID 278 (A): N 119.120 119.120 124.452 -5.332 RESID 278 (A): HA 3.986 3.986 4.198 -0.212 RESID 278 (A): CA 55.013 55.013 53.584 1.429 RESID 278 (A): CB 18.092 18.092 18.613 -0.521 RESID 279 (K): N 119.187 119.187 120.215 -1.028 RESID 279 (K): HA 3.962 3.962 4.278 -0.316 RESID 279 (K): CA 59.201 59.201 57.655 1.546 RESID 279 (K): CB 32.410 32.410 32.209 0.201 RESID 280 (I): N 118.993 118.993 121.337 -2.344 RESID 280 (I): HA 3.961 3.961 4.002 -0.041 RESID 280 (I): CA 65.018 65.018 62.248 2.770 RESID 280 (I): CB 38.270 38.270 37.980 0.290 RESID 281 (V): N 119.358 119.358 121.614 -2.256 RESID 281 (V): HA 3.618 3.618 3.934 -0.316 RESID 281 (V): CA 66.677 66.677 64.732 1.945 RESID 281 (V): CB 31.316 31.316 31.281 0.035 RESID 282 (A): N 123.408 123.408 123.403 0.005 RESID 282 (A): HA 3.852 3.852 4.084 -0.232 RESID 282 (A): CA 56.070 56.070 53.666 2.404 RESID 282 (A): CB 19.535 19.535 18.688 0.848 RESID 283 (D): N 116.302 116.302 118.436 -2.134 RESID 283 (D): HA 4.278 4.278 4.431 -0.153 RESID 283 (D): CA 57.020 57.020 54.399 2.621 RESID 283 (D): CB 39.683 39.683 40.820 -1.137 RESID 284 (Y): N 122.837 122.837 120.770 2.067 RESID 284 (Y): HA 4.175 4.175 4.358 -0.183 RESID 284 (Y): CA 62.410 62.410 58.950 3.460 RESID 284 (Y): CB 38.390 38.390 38.807 -0.417 RESID 285 (L): N 117.871 117.871 120.057 -2.186 RESID 285 (L): HA 3.825 3.825 4.287 -0.462 RESID 285 (L): CA 58.334 58.334 54.900 3.434 RESID 285 (L): CB 41.080 41.080 41.764 -0.684 RESID 286 (V): N 121.020 121.020 120.212 0.808 RESID 286 (V): HA 4.365 4.365 4.020 0.345 RESID 286 (V): CA 65.290 65.290 62.805 2.485 RESID 286 (V): CB 31.830 31.830 31.458 0.372 RESID 287 (A): N 125.605 125.605 122.871 2.734 RESID 287 (A): HA 4.097 4.097 4.187 -0.090 RESID 287 (A): CA 54.656 54.656 53.021 1.635 RESID 287 (A): CB 16.985 16.985 18.557 -1.572 RESID 288 (R): N 114.868 114.868 119.981 -5.113 RESID 288 (R): HA 4.187 4.187 4.377 -0.190 RESID 288 (R): CA 53.510 53.510 55.618 -2.108 RESID 288 (R): CB 28.900 28.900 30.288 -1.388 RESID 289 (G): N 105.902 105.902 108.588 -2.686 RESID 289 (G): CA 45.170 45.170 44.789 0.381 RESID 290 (V): N 123.863 123.863 121.954 1.909 RESID 290 (V): HA 3.670 3.670 4.121 -0.451 RESID 290 (V): CA 62.978 62.978 61.375 1.603 RESID 290 (V): CB 31.240 31.240 32.007 -0.767 RESID 291 (A): N 130.779 130.779 130.116 0.663 RESID 291 (A): HA 4.113 4.113 4.501 -0.388 RESID 291 (A): CA 52.807 52.807 51.751 1.056 RESID 291 (A): CB 18.490 18.490 19.624 -1.134 RESID 292 (G): N 112.046 112.046 111.352 0.694 RESID 292 (G): CA 47.561 47.561 45.061 2.500 RESID 293 (D): N 115.754 115.754 119.373 -3.619 RESID 293 (D): HA 4.658 4.658 4.427 0.231 RESID 293 (D): CA 54.210 54.210 54.146 0.064 RESID 293 (D): CB 38.751 38.751 40.762 -2.011 RESID 294 (H): N 117.998 117.998 117.060 0.938 RESID 294 (H): HA 4.639 4.639 4.762 -0.123 RESID 294 (H): CA 55.295 55.295 55.622 -0.327 RESID 294 (H): CB 28.190 28.190 30.323 -2.134 RESID 295 (I): N 118.649 118.649 122.302 -3.653 RESID 295 (I): HA 4.813 4.813 4.539 0.274 RESID 295 (I): CA 60.300 60.300 60.671 -0.371 RESID 295 (I): CB 41.260 41.260 38.468 2.792 RESID 296 (A): N 130.487 130.487 129.940 0.547 RESID 296 (A): HA 4.886 4.886 4.785 0.101 RESID 296 (A): CA 50.340 50.340 51.411 -1.071 RESID 296 (A): CB 21.650 21.650 19.748 1.902 RESID 297 (T): N 113.543 113.543 115.942 -2.399 RESID 297 (T): HA 5.045 5.045 5.034 0.011 RESID 297 (T): CA 60.060 60.060 61.476 -1.416 RESID 297 (T): CB 70.543 70.543 69.754 0.789 RESID 298 (V): N 124.654 124.654 123.587 1.067 RESID 298 (V): HA 4.196 4.196 4.311 -0.115 RESID 298 (V): CA 61.710 61.710 61.678 0.031 RESID 298 (V): CB 35.340 35.340 34.329 1.011 RESID 299 (G): N 113.806 113.806 113.858 -0.052 RESID 299 (G): CA 45.590 45.590 44.491 1.099 RESID 300 (L): N 125.413 125.413 123.633 1.780 RESID 300 (L): HA 4.329 4.329 4.479 -0.150 RESID 300 (L): CA 54.210 54.210 55.251 -1.041 RESID 300 (L): CB 41.790 41.790 41.399 0.391 RESID 301 (G): N 108.917 108.917 109.606 -0.689 RESID 301 (G): CA 46.197 46.197 44.629 1.568 RESID 302 (S): N 120.406 120.406 118.056 2.350 RESID 302 (S): HA 4.658 4.658 4.902 -0.244 RESID 302 (S): CA 58.025 58.025 57.839 0.186 RESID 302 (S): CB 64.348 64.348 63.554 0.794 RESID 303 (V): N 118.119 118.119 121.896 -3.777 RESID 303 (V): HA 4.132 4.132 4.346 -0.214 RESID 303 (V): CA 61.480 61.480 62.760 -1.280 RESID 303 (V): CB 32.500 32.500 31.960 0.540 RESID 304 (N): N 114.780 114.780 121.474 -6.694 RESID 304 (N): HA 4.350 4.350 5.092 -0.742 RESID 304 (N): CA 53.230 53.230 52.187 1.043 RESID 304 (N): CB 38.390 38.390 39.252 -0.862 RESID 305 (P): HA 4.336 4.336 4.865 -0.529 RESID 305 (P): CA 63.910 63.910 62.724 1.186 RESID 305 (P): CB 30.701 30.701 32.571 -1.870 RESID 306 (I): N 116.453 116.453 117.381 -0.928 RESID 306 (I): HA 4.256 4.256 4.416 -0.160 RESID 306 (I): CA 60.890 60.890 61.102 -0.212 RESID 306 (I): CB 39.000 39.000 38.287 0.713 RESID 307 (A): N 127.341 127.341 123.330 4.011 RESID 307 (A): HA 4.542 4.542 4.632 -0.090 RESID 307 (A): CA 49.907 49.907 51.269 -1.362 RESID 307 (A): CB 23.023 23.023 19.631 3.392 RESID 308 (S): HA 4.251 4.251 4.594 -0.343 RESID 308 (S): CA 57.980 57.980 57.306 0.674 RESID 308 (S): CB 63.478 63.478 63.837 -0.360 RESID 309 (N): N 123.646 123.646 125.874 -2.228 RESID 309 (N): HA 4.784 4.784 4.665 0.119 RESID 309 (N): CA 54.492 54.492 53.262 1.230 RESID 309 (N): CB 39.560 39.560 38.623 0.937 RESID 310 (A): N 122.194 122.194 122.862 -0.668 RESID 310 (A): HA 4.245 4.245 4.515 -0.270 RESID 310 (A): CA 53.563 53.563 52.121 1.442 RESID 310 (A): CB 19.267 19.267 18.497 0.770 RESID 311 (T): N 105.411 105.411 112.103 -6.692 RESID 311 (T): HA 5.040 5.040 4.600 0.440 RESID 311 (T): CA 57.064 57.064 58.827 -1.763 RESID 311 (T): CB 69.800 69.800 70.361 -0.560 RESID 312 (P): HA 4.142 4.142 4.273 -0.131 RESID 312 (P): CA 65.230 65.230 64.121 1.109 RESID 312 (P): CB 31.320 31.320 31.963 -0.643 RESID 313 (E): N 118.377 118.377 119.568 -1.191 RESID 313 (E): HA 4.066 4.066 4.245 -0.179 RESID 313 (E): CA 59.720 59.720 57.748 1.972 RESID 313 (E): CB 28.430 28.430 28.626 -0.196 RESID 314 (G): N 111.905 111.905 110.036 1.869 RESID 314 (G): CA 46.818 46.818 44.849 1.968 RESID 315 (R): N 119.012 119.012 121.479 -2.467 RESID 315 (R): HA 4.048 4.048 4.195 -0.147 RESID 315 (R): CA 60.601 60.601 55.890 4.711 RESID 315 (R): CB 30.600 30.600 30.282 0.318 RESID 316 (A): N 116.527 116.527 123.016 -6.489 RESID 316 (A): HA 3.950 3.950 4.368 -0.418 RESID 316 (A): CA 54.564 54.564 52.494 2.070 RESID 316 (A): CB 17.895 17.895 18.751 -0.856 RESID 317 (K): N 117.255 117.255 120.108 -2.853 RESID 317 (K): HA 4.038 4.038 4.319 -0.281 RESID 317 (K): CA 57.621 57.621 56.019 1.602 RESID 317 (K): CB 32.510 32.510 32.487 0.023 RESID 318 (N): N 114.158 114.158 118.918 -4.760 RESID 318 (N): HA 4.566 4.566 4.554 0.012 RESID 318 (N): CA 54.640 54.640 53.517 1.123 RESID 318 (N): CB 37.809 37.809 38.471 -0.662 RESID 319 (R): N 118.146 118.146 122.269 -4.123 RESID 319 (R): HA 4.210 4.210 4.525 -0.315 RESID 319 (R): CA 56.000 56.000 55.784 0.216 RESID 319 (R): CB 29.168 29.168 30.312 -1.144 RESID 320 (R): N 121.512 121.512 123.741 -2.229 RESID 320 (R): HA 5.519 5.519 5.095 0.424 RESID 320 (R): CA 54.560 54.560 55.330 -0.770 RESID 320 (R): CB 32.000 32.000 31.573 0.427 RESID 321 (V): N 116.321 116.321 121.302 -4.981 RESID 321 (V): HA 5.637 5.637 4.657 0.980 RESID 321 (V): CA 59.400 59.400 61.836 -2.436 RESID 321 (V): CB 36.540 36.540 34.100 2.440 RESID 322 (E): N 123.621 123.621 124.233 -0.612 RESID 322 (E): HA 5.040 5.040 4.843 0.197 RESID 322 (E): CA 54.600 54.600 56.390 -1.790 RESID 322 (E): CB 33.174 33.174 31.129 2.045 RESID 323 (I): N 121.679 121.679 125.305 -3.626 RESID 323 (I): HA 4.466 4.466 4.401 0.065 RESID 323 (I): CA 61.390 61.390 60.559 0.831 RESID 323 (I): CB 38.970 38.970 38.315 0.655 RESID 324 (V): N 130.199 130.199 127.090 3.109 RESID 324 (V): HA 4.719 4.719 4.532 0.187 RESID 324 (V): CA 61.240 61.240 61.343 -0.103 RESID 324 (V): CB 34.700 34.700 32.252 2.448 RESID 325 (V): N 126.689 126.689 126.974 -0.285 RESID 325 (V): HA 4.303 4.303 4.445 -0.142 RESID 325 (V): CA 61.926 61.926 61.994 -0.068 RESID 325 (V): CB 32.650 32.650 31.648 1.002 N HA C CA CB H RESID 198 (A): 1.998 ----- ----- -0.391 -0.919 ----- RESID 200 (P): ----- 0.053 ----- 0.052 -0.199 ----- RESID 201 (G): -0.604 ----- ----- -0.066 ----- ----- RESID 203 (P): ----- -0.063 ----- -0.406 -0.689 ----- RESID 204 (A): -1.589 -0.215 ----- 0.489 -0.147 ----- RESID 205 (S): -1.310 0.094 ----- -0.070 0.655 ----- RESID 206 (G): -0.099 ----- ----- 0.581 ----- ----- RESID 208 (C): -2.896 -0.258 ----- -2.778 13.325 ----- RESID 209 (A): 1.250 -0.510 ----- 1.764 -1.393 ----- RESID 210 (D): 0.643 0.294 ----- -1.032 -0.788 ----- RESID 211 (L): -1.698 -0.053 ----- 1.679 0.390 ----- RESID 212 (Q): -1.130 -0.333 ----- 2.356 -0.039 ----- RESID 213 (S): -0.967 -0.231 ----- -3.453 0.501 ----- RESID 214 (A): 0.620 -0.098 ----- 2.273 -0.171 ----- RESID 215 (I): -3.787 -0.119 ----- 3.495 0.537 ----- RESID 216 (N): 0.727 -0.001 ----- 1.640 -1.704 ----- RESID 217 (A): -0.549 0.036 ----- 1.138 -0.713 ----- RESID 218 (V): -3.482 0.049 ----- 1.905 0.369 ----- RESID 219 (T): -5.418 -0.058 ----- 0.890 -0.728 ----- RESID 220 (G): 0.380 ----- ----- 1.634 ----- ----- RESID 221 (G): 0.370 ----- ----- -1.088 ----- ----- RESID 222 (P): ----- -0.006 ----- 0.239 0.481 ----- RESID 223 (I): 1.735 -0.293 ----- -0.806 -0.021 ----- RESID 224 (A): 1.045 0.102 ----- 0.497 1.542 ----- RESID 225 (F): -2.148 -0.066 ----- -0.257 1.696 ----- RESID 226 (G): -4.403 ----- ----- -1.108 ----- ----- RESID 228 (D): -1.997 -0.238 ----- 0.035 -1.162 ----- RESID 229 (G): -2.092 ----- ----- 0.854 ----- ----- RESID 230 (A): -1.181 -0.013 ----- -0.178 1.217 ----- RESID 231 (S): -1.369 0.129 ----- -0.909 1.138 ----- RESID 232 (L): 2.140 0.030 ----- 0.161 0.780 ----- RESID 233 (I): -0.529 0.137 ----- -0.221 -1.303 ----- RESID 234 (P): ----- -0.204 ----- 1.990 -0.190 ----- RESID 235 (A): -4.393 -0.067 ----- 1.924 0.270 ----- RESID 236 (A): -4.994 0.009 ----- 1.689 0.641 ----- RESID 237 (Y): -3.368 -0.320 ----- 5.596 -1.184 ----- RESID 238 (E): -3.140 -0.045 ----- 2.269 -0.662 ----- RESID 239 (I): -0.991 -0.415 ----- 3.932 0.635 ----- RESID 240 (L): -2.762 -0.263 ----- 2.347 0.391 ----- RESID 241 (N): 2.136 -0.247 ----- 1.807 -1.728 ----- RESID 242 (R): -0.299 -0.117 ----- 3.126 0.908 ----- RESID 243 (V): 0.140 -0.428 ----- 4.141 -0.527 ----- RESID 244 (A): -2.606 -0.275 ----- 2.126 -0.778 ----- RESID 245 (D): -3.070 -0.025 ----- 3.306 -0.876 ----- RESID 246 (K): -1.386 -0.188 ----- 1.304 -0.643 ----- RESID 247 (L): -4.551 -0.294 ----- 1.916 -0.429 ----- RESID 248 (K): -2.657 -0.214 ----- 2.277 0.004 ----- RESID 249 (A): -4.942 0.096 ----- -0.028 -0.104 ----- RESID 250 (C): -3.953 0.378 ----- -4.551 14.371 ----- RESID 251 (P): ----- -0.065 ----- 0.827 -0.129 ----- RESID 252 (D): -4.068 0.449 ----- 0.939 -0.142 ----- RESID 253 (A): -0.591 -0.184 ----- 1.151 -0.040 ----- RESID 254 (R): -0.783 0.260 ----- -0.541 1.473 ----- RESID 255 (V): -9.038 0.346 ----- -2.667 3.313 ----- RESID 256 (T): 0.699 0.158 ----- -0.341 1.483 ----- RESID 257 (I): -1.228 0.102 ----- -1.882 -2.064 ----- RESID 258 (N): -0.184 0.238 ----- -0.441 2.024 ----- RESID 259 (G): -0.985 ----- ----- -0.379 ----- ----- RESID 260 (Y): -0.594 0.604 ----- 0.248 4.310 ----- RESID 261 (T): -3.419 -0.092 ----- -1.931 1.860 ----- RESID 262 (D): -4.307 -0.143 ----- 0.110 -0.619 ----- RESID 263 (N): -7.412 -0.011 ----- -1.145 -0.418 ----- RESID 264 (T): -1.495 -0.185 ----- 1.274 0.817 ----- RESID 265 (G): -0.729 ----- ----- 0.194 ----- ----- RESID 266 (S): -1.997 0.123 ----- -1.208 0.395 ----- RESID 268 (G): -4.654 ----- ----- 1.390 ----- ----- RESID 269 (I): -2.623 -0.050 ----- 0.888 0.752 ----- RESID 270 (N): 0.756 -0.025 ----- 1.715 -0.123 ----- RESID 271 (I): -1.513 -0.476 ----- 4.756 -0.954 ----- RESID 272 (P): ----- 0.226 ----- 1.209 -1.194 ----- RESID 273 (L): -1.483 -0.037 ----- 1.966 0.870 ----- RESID 274 (S): -1.575 -0.389 ----- 2.829 ----- ----- RESID 275 (A): 1.996 -0.293 ----- 1.857 -0.886 ----- RESID 276 (Q): 0.995 -0.124 ----- 1.186 -0.936 ----- RESID 277 (R): -2.077 -0.346 ----- 3.205 -1.009 ----- RESID 278 (A): -5.332 -0.212 ----- 1.429 -0.521 ----- RESID 279 (K): -1.028 -0.316 ----- 1.546 0.201 ----- RESID 280 (I): -2.344 -0.041 ----- 2.770 0.290 ----- RESID 281 (V): -2.256 -0.316 ----- 1.945 0.035 ----- RESID 282 (A): 0.005 -0.232 ----- 2.404 0.848 ----- RESID 283 (D): -2.134 -0.153 ----- 2.621 -1.137 ----- RESID 284 (Y): 2.067 -0.183 ----- 3.460 -0.417 ----- RESID 285 (L): -2.186 -0.462 ----- 3.434 -0.684 ----- RESID 286 (V): 0.808 0.345 ----- 2.485 0.372 ----- RESID 287 (A): 2.734 -0.090 ----- 1.635 -1.572 ----- RESID 288 (R): -5.113 -0.190 ----- -2.108 -1.388 ----- RESID 289 (G): -2.686 ----- ----- 0.381 ----- ----- RESID 290 (V): 1.909 -0.451 ----- 1.603 -0.767 ----- RESID 291 (A): 0.663 -0.388 ----- 1.056 -1.134 ----- RESID 292 (G): 0.694 ----- ----- 2.500 ----- ----- RESID 293 (D): -3.619 0.231 ----- 0.064 -2.011 ----- RESID 294 (H): 0.938 -0.123 ----- -0.327 -2.134 ----- RESID 295 (I): -3.653 0.274 ----- -0.371 2.792 ----- RESID 296 (A): 0.547 0.101 ----- -1.071 1.902 ----- RESID 297 (T): -2.399 0.011 ----- -1.416 0.789 ----- RESID 298 (V): 1.067 -0.115 ----- 0.031 1.011 ----- RESID 299 (G): -0.052 ----- ----- 1.099 ----- ----- RESID 300 (L): 1.780 -0.150 ----- -1.041 0.391 ----- RESID 301 (G): -0.689 ----- ----- 1.568 ----- ----- RESID 302 (S): 2.350 -0.244 ----- 0.186 0.794 ----- RESID 303 (V): -3.777 -0.214 ----- -1.280 0.540 ----- RESID 304 (N): -6.694 -0.742 ----- 1.043 -0.862 ----- RESID 305 (P): ----- -0.529 ----- 1.186 -1.870 ----- RESID 306 (I): -0.928 -0.160 ----- -0.212 0.713 ----- RESID 307 (A): 4.011 -0.090 ----- -1.362 3.392 ----- RESID 308 (S): ----- -0.343 ----- 0.674 -0.360 ----- RESID 309 (N): -2.228 0.119 ----- 1.230 0.937 ----- RESID 310 (A): -0.668 -0.270 ----- 1.442 0.770 ----- RESID 311 (T): -6.692 0.440 ----- -1.763 -0.560 ----- RESID 312 (P): ----- -0.131 ----- 1.109 -0.643 ----- RESID 313 (E): -1.191 -0.179 ----- 1.972 -0.196 ----- RESID 314 (G): 1.869 ----- ----- 1.968 ----- ----- RESID 315 (R): -2.467 -0.147 ----- 4.711 0.318 ----- RESID 316 (A): -6.489 -0.418 ----- 2.070 -0.856 ----- RESID 317 (K): -2.853 -0.281 ----- 1.602 0.023 ----- RESID 318 (N): -4.760 0.012 ----- 1.123 -0.662 ----- RESID 319 (R): -4.123 -0.315 ----- 0.216 -1.144 ----- RESID 320 (R): -2.229 0.424 ----- -0.770 0.427 ----- RESID 321 (V): -4.981 0.980 ----- -2.436 2.440 ----- RESID 322 (E): -0.612 0.197 ----- -1.790 2.045 ----- RESID 323 (I): -3.626 0.065 ----- 0.831 0.655 ----- RESID 324 (V): 3.109 0.187 ----- -0.103 2.448 ----- RESID 325 (V): -0.285 -0.142 ----- -0.068 1.002 ----- DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 114 Average Difference: 1.553 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 135 Average Difference: 0.064 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.879 ppm Count: 124 Average Difference: -0.776 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 2.224 ppm Count: 109 Average Difference: -0.343 +/- 2.207 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 5.014 -0.637 RESID 197 (Q): CA 55.439 55.439 54.793 0.646 RESID 197 (Q): CB 29.761 29.761 31.637 -1.876 RESID 198 (A): N 127.887 127.887 125.505 2.382 RESID 198 (A): CA 50.344 50.344 50.953 -0.609 RESID 198 (A): CB 17.659 17.659 18.787 -1.128 RESID 200 (P): HA 4.432 4.432 4.508 -0.076 RESID 200 (P): CA 63.102 63.102 62.743 0.359 RESID 200 (P): CB 32.036 32.036 32.297 -0.261 RESID 201 (G): N 108.979 108.979 110.218 -1.239 RESID 201 (G): CA 44.250 44.250 44.313 -0.063 RESID 203 (P): HA 4.416 4.416 4.519 -0.103 RESID 203 (P): CA 62.677 62.677 62.421 0.256 RESID 203 (P): CB 31.706 31.706 32.165 -0.459 RESID 204 (A): N 124.349 124.349 124.683 -0.334 RESID 204 (A): HA 4.306 4.306 4.166 0.140 RESID 204 (A): CA 52.248 52.248 53.066 -0.818 RESID 204 (A): CB 19.019 19.019 18.435 0.584 RESID 205 (S): N 114.233 114.233 116.003 -1.770 RESID 205 (S): HA 4.499 4.499 4.437 0.062 RESID 205 (S): CA 57.731 57.731 57.848 -0.117 RESID 205 (S): CB 64.400 64.400 63.320 1.080 RESID 206 (G): N 110.371 110.371 113.018 -2.647 RESID 206 (G): CA 44.915 44.915 44.038 0.877 RESID 208 (C): N 116.166 116.166 122.297 -6.131 RESID 208 (C): HA 4.685 4.685 4.718 -0.033 RESID 208 (C): CA 54.486 54.486 59.312 -4.826 RESID 208 (C): CB 40.730 40.730 28.365 12.365 RESID 209 (A): N 123.897 123.897 125.664 -1.767 RESID 209 (A): HA 4.120 4.120 4.725 -0.605 RESID 209 (A): CA 53.510 53.510 53.270 0.240 RESID 209 (A): CB 18.828 18.828 18.776 0.052 RESID 210 (D): N 119.630 119.630 117.424 2.206 RESID 210 (D): HA 4.710 4.710 4.687 0.023 RESID 210 (D): CA 53.293 53.293 54.112 -0.819 RESID 210 (D): CB 39.730 39.730 41.389 -1.659 RESID 211 (L): N 121.167 121.167 125.635 -4.468 RESID 211 (L): HA 4.102 4.102 4.194 -0.092 RESID 211 (L): CA 57.840 57.840 56.177 1.663 RESID 211 (L): CB 42.578 42.578 42.555 0.023 RESID 212 (Q): N 118.389 118.389 119.772 -1.383 RESID 212 (Q): HA 3.827 3.827 4.142 -0.315 RESID 212 (Q): CA 59.127 59.127 56.881 2.246 RESID 212 (Q): CB 28.569 28.569 28.700 -0.131 RESID 213 (S): N 114.847 114.847 114.935 -0.088 RESID 213 (S): HA 4.185 4.185 4.317 -0.132 RESID 213 (S): CA 56.081 56.081 58.717 -2.636 RESID 213 (S): CB 63.521 63.521 63.241 0.280 RESID 214 (A): N 125.343 125.343 123.367 1.976 RESID 214 (A): HA 4.254 4.254 4.344 -0.090 RESID 214 (A): CA 54.780 54.780 52.353 2.427 RESID 214 (A): CB 18.584 18.584 18.990 -0.406 RESID 215 (I): N 118.410 118.410 121.577 -3.167 RESID 215 (I): HA 3.705 3.705 3.908 -0.203 RESID 215 (I): CA 64.890 64.890 61.131 3.759 RESID 215 (I): CB 37.135 37.135 36.873 0.262 RESID 216 (N): N 121.431 121.431 121.810 -0.379 RESID 216 (N): HA 4.585 4.585 4.656 -0.071 RESID 216 (N): CA 55.280 55.280 53.533 1.747 RESID 216 (N): CB 36.702 36.702 37.541 -0.839 RESID 217 (A): N 122.377 122.377 122.639 -0.262 RESID 217 (A): HA 4.246 4.246 4.280 -0.034 RESID 217 (A): CA 54.374 54.374 52.781 1.593 RESID 217 (A): CB 18.000 18.000 18.679 -0.679 RESID 218 (V): N 116.094 116.094 120.124 -4.030 RESID 218 (V): HA 3.981 3.981 4.016 -0.035 RESID 218 (V): CA 64.440 64.440 62.821 1.619 RESID 218 (V): CB 32.200 32.200 31.472 0.728 RESID 219 (T): N 109.092 109.092 114.559 -5.467 RESID 219 (T): HA 4.146 4.146 4.193 -0.047 RESID 219 (T): CA 63.510 63.510 62.748 0.762 RESID 219 (T): CB 68.350 68.350 69.052 -0.702 RESID 220 (G): N 110.455 110.455 110.861 -0.406 RESID 220 (G): CA 46.240 46.240 44.846 1.394 RESID 221 (G): N 108.204 108.204 107.739 0.465 RESID 221 (G): CA 43.540 43.540 44.663 -1.123 RESID 222 (P): HA 4.638 4.638 4.804 -0.166 RESID 222 (P): CA 62.390 62.390 62.050 0.340 RESID 222 (P): CB 33.000 33.000 32.478 0.522 RESID 223 (I): N 123.089 123.089 121.078 2.011 RESID 223 (I): HA 4.039 4.039 4.333 -0.294 RESID 223 (I): CA 59.690 59.690 60.351 -0.661 RESID 223 (I): CB 36.510 36.510 37.224 -0.714 RESID 224 (A): N 130.426 130.426 130.058 0.368 RESID 224 (A): HA 4.781 4.781 4.739 0.042 RESID 224 (A): CA 51.779 51.779 51.277 0.502 RESID 224 (A): CB 21.240 21.240 19.837 1.403 RESID 225 (F): N 117.863 117.863 120.101 -2.238 RESID 225 (F): HA 4.700 4.700 4.665 0.035 RESID 225 (F): CA 56.761 56.761 57.099 -0.338 RESID 225 (F): CB 41.967 41.967 40.373 1.594 RESID 226 (G): N 107.033 107.033 110.519 -3.486 RESID 226 (G): CA 44.486 44.486 44.995 -0.509 RESID 228 (D): N 117.058 117.058 120.014 -2.956 RESID 228 (D): HA 4.480 4.480 4.767 -0.287 RESID 228 (D): CA 54.210 54.210 56.984 -2.774 RESID 228 (D): CB 40.380 40.380 40.200 0.180 RESID 229 (G): N 108.171 108.171 109.002 -0.831 RESID 229 (G): CA 45.747 45.747 44.581 1.166 RESID 230 (A): N 123.375 123.375 124.269 -0.894 RESID 230 (A): HA 4.477 4.477 4.795 -0.318 RESID 230 (A): CA 52.924 52.924 51.843 1.081 RESID 230 (A): CB 20.128 20.128 18.998 1.130 RESID 231 (S): N 112.879 112.879 115.707 -2.828 RESID 231 (S): HA 4.697 4.697 4.753 -0.056 RESID 231 (S): CA 57.150 57.150 57.482 -0.332 RESID 231 (S): CB 64.767 64.767 64.149 0.618 RESID 232 (L): N 123.466 123.466 122.394 1.072 RESID 232 (L): HA 3.774 3.774 3.818 -0.044 RESID 232 (L): CA 54.247 54.247 53.807 0.440 RESID 232 (L): CB 42.020 42.020 41.502 0.518 RESID 233 (I): N 118.405 118.405 119.238 -0.833 RESID 233 (I): HA 4.445 4.445 4.499 -0.054 RESID 233 (I): CA 59.967 59.967 59.928 0.039 RESID 233 (I): CB 36.666 36.666 37.573 -0.907 RESID 234 (P): HA 4.175 4.175 4.239 -0.064 RESID 234 (P): CA 66.400 66.400 64.421 1.979 RESID 234 (P): CB 31.590 31.590 31.736 -0.146 RESID 235 (A): N 117.839 117.839 121.686 -3.847 RESID 235 (A): HA 4.161 4.161 4.251 -0.090 RESID 235 (A): CA 54.320 54.320 52.288 2.032 RESID 235 (A): CB 18.644 18.644 18.489 0.155 RESID 236 (A): N 118.179 118.179 123.158 -4.979 RESID 236 (A): HA 4.047 4.047 4.079 -0.032 RESID 236 (A): CA 54.030 54.030 52.392 1.638 RESID 236 (A): CB 19.070 19.070 18.570 0.500 RESID 237 (Y): N 116.370 116.370 119.921 -3.551 RESID 237 (Y): HA 3.655 3.655 4.128 -0.473 RESID 237 (Y): CA 62.669 62.669 58.055 4.614 RESID 237 (Y): CB 36.626 36.626 38.147 -1.521 RESID 238 (E): N 117.717 117.717 119.934 -2.217 RESID 238 (E): HA 4.180 4.180 4.115 0.065 RESID 238 (E): CA 59.180 59.180 56.870 2.311 RESID 238 (E): CB 29.000 29.000 29.561 -0.560 RESID 239 (I): N 118.657 118.657 120.373 -1.716 RESID 239 (I): HA 3.542 3.542 3.913 -0.371 RESID 239 (I): CA 65.460 65.460 61.606 3.853 RESID 239 (I): CB 38.600 38.600 37.970 0.630 RESID 240 (L): N 119.111 119.111 122.244 -3.133 RESID 240 (L): HA 3.953 3.953 4.210 -0.257 RESID 240 (L): CA 57.730 57.730 55.821 1.909 RESID 240 (L): CB 41.790 41.790 41.367 0.423 RESID 241 (N): N 121.146 121.146 118.571 2.575 RESID 241 (N): HA 4.400 4.400 4.681 -0.281 RESID 241 (N): CA 56.200 56.200 54.093 2.107 RESID 241 (N): CB 36.750 36.750 38.764 -2.014 RESID 242 (R): N 120.168 120.168 120.529 -0.361 RESID 242 (R): HA 4.274 4.274 4.330 -0.056 RESID 242 (R): CA 59.280 59.280 56.181 3.099 RESID 242 (R): CB 31.240 31.240 30.382 0.858 RESID 243 (V): N 121.717 121.717 121.858 -0.141 RESID 243 (V): HA 3.365 3.365 3.821 -0.456 RESID 243 (V): CA 67.490 67.490 63.829 3.661 RESID 243 (V): CB 31.104 31.104 31.668 -0.564 RESID 244 (A): N 120.953 120.953 122.711 -1.758 RESID 244 (A): HA 3.797 3.797 4.093 -0.296 RESID 244 (A): CA 55.500 55.500 53.175 2.325 RESID 244 (A): CB 17.992 17.992 18.840 -0.848 RESID 245 (D): N 116.527 116.527 119.571 -3.044 RESID 245 (D): HA 4.364 4.364 4.417 -0.053 RESID 245 (D): CA 57.840 57.840 54.297 3.543 RESID 245 (D): CB 40.200 40.200 41.047 -0.847 RESID 246 (K): N 119.099 119.099 120.119 -1.020 RESID 246 (K): HA 4.098 4.098 4.269 -0.171 RESID 246 (K): CA 58.100 58.100 56.588 1.512 RESID 246 (K): CB 31.389 31.389 32.402 -1.013 RESID 247 (L): N 117.724 117.724 121.935 -4.211 RESID 247 (L): HA 3.932 3.932 4.216 -0.284 RESID 247 (L): CA 57.450 57.450 55.242 2.208 RESID 247 (L): CB 41.200 41.200 41.514 -0.314 RESID 248 (K): N 118.214 118.214 120.851 -2.637 RESID 248 (K): HA 3.912 3.912 4.115 -0.203 RESID 248 (K): CA 59.130 59.130 57.091 2.039 RESID 248 (K): CB 32.180 32.180 32.169 0.011 RESID 249 (A): N 118.186 118.186 124.011 -5.825 RESID 249 (A): HA 4.288 4.288 4.342 -0.054 RESID 249 (A): CA 52.800 52.800 51.985 0.815 RESID 249 (A): CB 18.728 18.728 18.990 -0.262 RESID 250 (C): N 116.796 116.796 120.441 -3.645 RESID 250 (C): HA 5.141 5.141 4.819 0.322 RESID 250 (C): CA 52.688 52.688 56.958 -4.270 RESID 250 (C): CB 41.797 41.797 27.555 14.242 RESID 251 (P): HA 4.375 4.375 4.438 -0.063 RESID 251 (P): CA 64.520 64.520 63.556 0.963 RESID 251 (P): CB 31.680 31.680 31.802 -0.122 RESID 252 (D): N 115.318 115.318 119.214 -3.896 RESID 252 (D): HA 4.776 4.776 4.410 0.366 RESID 252 (D): CA 54.470 54.470 53.703 0.768 RESID 252 (D): CB 40.969 40.969 40.682 0.287 RESID 253 (A): N 123.618 123.618 123.484 0.134 RESID 253 (A): HA 4.262 4.262 4.675 -0.413 RESID 253 (A): CA 52.758 52.758 51.578 1.180 RESID 253 (A): CB 19.378 19.378 19.587 -0.209 RESID 254 (R): N 121.112 121.112 121.452 -0.340 RESID 254 (R): HA 5.067 5.067 4.856 0.211 RESID 254 (R): CA 54.238 54.238 55.708 -1.470 RESID 254 (R): CB 32.184 32.184 30.809 1.375 RESID 255 (V): N 114.641 114.641 122.752 -8.111 RESID 255 (V): HA 5.165 5.165 4.797 0.368 RESID 255 (V): CA 58.824 58.824 61.414 -2.590 RESID 255 (V): CB 35.870 35.870 33.445 2.425 RESID 256 (T): N 123.180 123.180 122.501 0.679 RESID 256 (T): HA 4.858 4.858 4.702 0.156 RESID 256 (T): CA 61.924 61.924 61.981 -0.057 RESID 256 (T): CB 70.417 70.417 69.325 1.092 RESID 257 (I): N 127.385 127.385 128.364 -0.979 RESID 257 (I): HA 4.530 4.530 4.452 0.078 RESID 257 (I): CA 58.711 58.711 60.311 -1.600 RESID 257 (I): CB 36.400 36.400 38.383 -1.984 RESID 258 (N): N 125.798 125.798 125.943 -0.145 RESID 258 (N): HA 5.490 5.490 5.196 0.294 RESID 258 (N): CA 51.600 51.600 51.989 -0.389 RESID 258 (N): CB 41.320 41.320 39.243 2.077 RESID 259 (G): N 109.882 109.882 110.732 -0.850 RESID 259 (G): CA 44.130 44.130 44.432 -0.302 RESID 260 (Y): N 118.593 118.593 118.484 0.109 RESID 260 (Y): HA 5.542 5.542 4.956 0.586 RESID 260 (Y): CA 57.140 57.140 57.527 -0.387 RESID 260 (Y): CB 44.718 44.718 40.604 4.114 RESID 261 (T): N 112.242 112.242 116.216 -3.974 RESID 261 (T): HA 4.328 4.328 4.559 -0.231 RESID 261 (T): CA 59.720 59.720 61.636 -1.916 RESID 261 (T): CB 71.480 71.480 69.645 1.835 RESID 262 (D): N 117.333 117.333 122.137 -4.804 RESID 262 (D): HA 4.711 4.711 4.850 -0.139 RESID 262 (D): CA 54.083 54.083 53.857 0.226 RESID 262 (D): CB 41.565 41.565 42.307 -0.742 RESID 263 (N): N 113.654 113.654 120.902 -7.248 RESID 263 (N): HA 4.784 4.784 4.697 0.087 RESID 263 (N): CA 52.209 52.209 53.179 -0.970 RESID 263 (N): CB 38.150 38.150 38.790 -0.640 RESID 264 (T): N 114.460 114.460 115.815 -1.355 RESID 264 (T): HA 4.093 4.093 4.240 -0.147 RESID 264 (T): CA 63.363 63.363 62.586 0.777 RESID 264 (T): CB 69.800 69.800 69.253 0.547 RESID 265 (G): N 109.094 109.094 109.326 -0.232 RESID 265 (G): CA 44.469 44.469 44.339 0.130 RESID 266 (S): N 114.686 114.686 115.831 -1.145 RESID 266 (S): HA 4.630 4.630 4.617 0.013 RESID 266 (S): CA 57.020 57.020 57.922 -0.902 RESID 266 (S): CB 64.340 64.340 63.958 0.382 RESID 268 (G): N 104.851 104.851 109.727 -4.876 RESID 268 (G): CA 46.240 46.240 45.199 1.041 RESID 269 (I): N 118.487 118.487 121.099 -2.612 RESID 269 (I): HA 4.216 4.216 4.254 -0.038 RESID 269 (I): CA 61.600 61.600 61.554 0.046 RESID 269 (I): CB 38.620 38.620 37.632 0.988 RESID 270 (N): N 120.261 120.261 119.835 0.426 RESID 270 (N): HA 4.542 4.542 4.776 -0.234 RESID 270 (N): CA 55.530 55.530 53.707 1.823 RESID 270 (N): CB 38.270 38.270 38.582 -0.312 RESID 271 (I): N 120.387 120.387 122.538 -2.151 RESID 271 (I): HA 3.594 3.594 4.102 -0.508 RESID 271 (I): CA 67.425 67.425 62.650 4.775 RESID 271 (I): CB 35.160 35.160 36.279 -1.119 RESID 272 (P): HA 4.455 4.455 4.209 0.246 RESID 272 (P): CA 65.930 65.930 65.004 0.926 RESID 272 (P): CB 30.300 30.300 31.419 -1.119 RESID 273 (L): N 119.501 119.501 121.020 -1.519 RESID 273 (L): HA 4.178 4.178 4.253 -0.075 RESID 273 (L): CA 58.310 58.310 55.946 2.364 RESID 273 (L): CB 42.370 42.370 41.741 0.629 RESID 274 (S): N 115.306 115.306 116.995 -1.689 RESID 274 (S): HA 3.759 3.759 4.193 -0.434 RESID 274 (S): CA 62.066 62.066 59.083 2.983 RESID 275 (A): N 127.532 127.532 125.062 2.470 RESID 275 (A): HA 3.858 3.858 4.119 -0.261 RESID 275 (A): CA 54.780 54.780 52.629 2.151 RESID 275 (A): CB 17.477 17.477 18.264 -0.787 RESID 276 (Q): N 120.144 120.144 119.459 0.685 RESID 276 (Q): HA 4.072 4.072 4.106 -0.034 RESID 276 (Q): CA 58.534 58.534 57.561 0.973 RESID 276 (Q): CB 27.601 27.601 28.537 -0.936 RESID 277 (R): N 118.459 118.459 119.788 -1.329 RESID 277 (R): HA 3.854 3.854 4.059 -0.205 RESID 277 (R): CA 60.070 60.070 56.778 3.292 RESID 277 (R): CB 28.708 28.708 29.745 -1.038 RESID 278 (A): N 119.120 119.120 124.089 -4.969 RESID 278 (A): HA 3.986 3.986 4.131 -0.145 RESID 278 (A): CA 55.013 55.013 53.564 1.449 RESID 278 (A): CB 18.092 18.092 18.603 -0.511 RESID 279 (K): N 119.187 119.187 120.124 -0.937 RESID 279 (K): HA 3.962 3.962 4.272 -0.310 RESID 279 (K): CA 59.201 59.201 57.688 1.512 RESID 279 (K): CB 32.410 32.410 32.202 0.208 RESID 280 (I): N 118.993 118.993 121.526 -2.533 RESID 280 (I): HA 3.961 3.961 3.943 0.018 RESID 280 (I): CA 65.018 65.018 62.613 2.405 RESID 280 (I): CB 38.270 38.270 37.928 0.342 RESID 281 (V): N 119.358 119.358 121.125 -1.767 RESID 281 (V): HA 3.618 3.618 3.873 -0.255 RESID 281 (V): CA 66.677 66.677 64.007 2.670 RESID 281 (V): CB 31.316 31.316 31.557 -0.241 RESID 282 (A): N 123.408 123.408 124.159 -0.751 RESID 282 (A): HA 3.852 3.852 4.070 -0.218 RESID 282 (A): CA 56.070 56.070 53.735 2.335 RESID 282 (A): CB 19.535 19.535 18.609 0.926 RESID 283 (D): N 116.302 116.302 118.909 -2.607 RESID 283 (D): HA 4.278 4.278 4.454 -0.176 RESID 283 (D): CA 57.020 57.020 54.374 2.646 RESID 283 (D): CB 39.683 39.683 41.015 -1.332 RESID 284 (Y): N 122.837 122.837 121.073 1.764 RESID 284 (Y): HA 4.175 4.175 4.410 -0.235 RESID 284 (Y): CA 62.410 62.410 58.425 3.985 RESID 284 (Y): CB 38.390 38.390 38.568 -0.178 RESID 285 (L): N 117.871 117.871 121.085 -3.214 RESID 285 (L): HA 3.825 3.825 4.202 -0.377 RESID 285 (L): CA 58.334 58.334 54.998 3.336 RESID 285 (L): CB 41.080 41.080 41.781 -0.701 RESID 286 (V): N 121.020 121.020 119.898 1.122 RESID 286 (V): HA 4.365 4.365 3.894 0.471 RESID 286 (V): CA 65.290 65.290 62.278 3.012 RESID 286 (V): CB 31.830 31.830 31.699 0.131 RESID 287 (A): N 125.605 125.605 123.484 2.121 RESID 287 (A): HA 4.097 4.097 4.158 -0.061 RESID 287 (A): CA 54.656 54.656 53.474 1.182 RESID 287 (A): CB 16.985 16.985 18.474 -1.489 RESID 288 (R): N 114.868 114.868 119.684 -4.816 RESID 288 (R): HA 4.187 4.187 4.198 -0.011 RESID 288 (R): CA 53.510 53.510 55.633 -2.123 RESID 288 (R): CB 28.900 28.900 30.257 -1.357 RESID 289 (G): N 105.902 105.902 109.155 -3.253 RESID 289 (G): CA 45.170 45.170 44.378 0.792 RESID 290 (V): N 123.863 123.863 122.766 1.097 RESID 290 (V): HA 3.670 3.670 4.120 -0.450 RESID 290 (V): CA 62.978 62.978 61.759 1.219 RESID 290 (V): CB 31.240 31.240 32.199 -0.959 RESID 291 (A): N 130.779 130.779 130.622 0.157 RESID 291 (A): HA 4.113 4.113 4.501 -0.388 RESID 291 (A): CA 52.807 52.807 51.703 1.104 RESID 291 (A): CB 18.490 18.490 19.299 -0.809 RESID 292 (G): N 112.046 112.046 110.699 1.347 RESID 292 (G): CA 47.561 47.561 44.940 2.622 RESID 293 (D): N 115.754 115.754 119.772 -4.018 RESID 293 (D): HA 4.658 4.658 4.526 0.132 RESID 293 (D): CA 54.210 54.210 54.015 0.195 RESID 293 (D): CB 38.751 38.751 40.804 -2.053 RESID 294 (H): N 117.998 117.998 117.782 0.216 RESID 294 (H): HA 4.639 4.639 4.774 -0.135 RESID 294 (H): CA 55.295 55.295 55.884 -0.589 RESID 294 (H): CB 28.190 28.190 30.486 -2.296 RESID 295 (I): N 118.649 118.649 122.370 -3.721 RESID 295 (I): HA 4.813 4.813 4.530 0.283 RESID 295 (I): CA 60.300 60.300 60.571 -0.271 RESID 295 (I): CB 41.260 41.260 38.483 2.777 RESID 296 (A): N 130.487 130.487 129.965 0.522 RESID 296 (A): HA 4.886 4.886 4.733 0.153 RESID 296 (A): CA 50.340 50.340 51.220 -0.880 RESID 296 (A): CB 21.650 21.650 19.830 1.820 RESID 297 (T): N 113.543 113.543 116.711 -3.168 RESID 297 (T): HA 5.045 5.045 4.956 0.089 RESID 297 (T): CA 60.060 60.060 61.805 -1.745 RESID 297 (T): CB 70.543 70.543 69.590 0.953 RESID 298 (V): N 124.654 124.654 124.287 0.367 RESID 298 (V): HA 4.196 4.196 4.311 -0.115 RESID 298 (V): CA 61.710 61.710 61.699 0.011 RESID 298 (V): CB 35.340 35.340 34.297 1.043 RESID 299 (G): N 113.806 113.806 114.139 -0.333 RESID 299 (G): CA 45.590 45.590 44.506 1.084 RESID 300 (L): N 125.413 125.413 123.817 1.596 RESID 300 (L): HA 4.329 4.329 4.519 -0.190 RESID 300 (L): CA 54.210 54.210 55.148 -0.938 RESID 300 (L): CB 41.790 41.790 41.714 0.076 RESID 301 (G): N 108.917 108.917 109.922 -1.005 RESID 301 (G): CA 46.197 46.197 44.888 1.309 RESID 302 (S): N 120.406 120.406 117.788 2.618 RESID 302 (S): HA 4.658 4.658 4.951 -0.293 RESID 302 (S): CA 58.025 58.025 58.038 -0.013 RESID 302 (S): CB 64.348 64.348 63.541 0.807 RESID 303 (V): N 118.119 118.119 121.410 -3.291 RESID 303 (V): HA 4.132 4.132 4.443 -0.311 RESID 303 (V): CA 61.480 61.480 62.666 -1.186 RESID 303 (V): CB 32.500 32.500 31.817 0.683 RESID 304 (N): N 114.780 114.780 121.310 -6.530 RESID 304 (N): HA 4.350 4.350 5.102 -0.752 RESID 304 (N): CA 53.230 53.230 51.893 1.337 RESID 304 (N): CB 38.390 38.390 38.943 -0.553 RESID 305 (P): HA 4.336 4.336 4.768 -0.432 RESID 305 (P): CA 63.910 63.910 62.633 1.277 RESID 305 (P): CB 30.701 30.701 32.544 -1.843 RESID 306 (I): N 116.453 116.453 117.288 -0.835 RESID 306 (I): HA 4.256 4.256 4.442 -0.186 RESID 306 (I): CA 60.890 60.890 61.093 -0.203 RESID 306 (I): CB 39.000 39.000 38.317 0.683 RESID 307 (A): N 127.341 127.341 123.403 3.938 RESID 307 (A): HA 4.542 4.542 4.597 -0.055 RESID 307 (A): CA 49.907 49.907 51.228 -1.321 RESID 307 (A): CB 23.023 23.023 19.889 3.134 RESID 308 (S): HA 4.251 4.251 4.582 -0.331 RESID 308 (S): CA 57.980 57.980 57.710 0.270 RESID 308 (S): CB 63.478 63.478 63.791 -0.313 RESID 309 (N): N 123.646 123.646 124.482 -0.836 RESID 309 (N): HA 4.784 4.784 4.735 0.049 RESID 309 (N): CA 54.492 54.492 53.200 1.292 RESID 309 (N): CB 39.560 39.560 38.386 1.174 RESID 310 (A): N 122.194 122.194 123.158 -0.964 RESID 310 (A): HA 4.245 4.245 4.382 -0.137 RESID 310 (A): CA 53.563 53.563 52.065 1.498 RESID 310 (A): CB 19.267 19.267 18.627 0.640 RESID 311 (T): N 105.411 105.411 113.343 -7.932 RESID 311 (T): HA 5.040 5.040 4.562 0.478 RESID 311 (T): CA 57.064 57.064 58.640 -1.576 RESID 311 (T): CB 69.800 69.800 70.685 -0.885 RESID 312 (P): HA 4.142 4.142 4.262 -0.120 RESID 312 (P): CA 65.230 65.230 64.525 0.706 RESID 312 (P): CB 31.320 31.320 32.205 -0.884 RESID 313 (E): N 118.377 118.377 120.489 -2.112 RESID 313 (E): HA 4.066 4.066 4.289 -0.223 RESID 313 (E): CA 59.720 59.720 56.997 2.723 RESID 313 (E): CB 28.430 28.430 29.132 -0.702 RESID 314 (G): N 111.905 111.905 110.412 1.493 RESID 314 (G): CA 46.818 46.818 44.804 2.014 RESID 315 (R): N 119.012 119.012 121.657 -2.645 RESID 315 (R): HA 4.048 4.048 4.181 -0.133 RESID 315 (R): CA 60.601 60.601 56.308 4.293 RESID 315 (R): CB 30.600 30.600 30.453 0.148 RESID 316 (A): N 116.527 116.527 123.532 -7.005 RESID 316 (A): HA 3.950 3.950 4.401 -0.451 RESID 316 (A): CA 54.564 54.564 52.772 1.792 RESID 316 (A): CB 17.895 17.895 18.762 -0.867 RESID 317 (K): N 117.255 117.255 119.866 -2.611 RESID 317 (K): HA 4.038 4.038 4.309 -0.271 RESID 317 (K): CA 57.621 57.621 56.122 1.499 RESID 317 (K): CB 32.510 32.510 32.434 0.076 RESID 318 (N): N 114.158 114.158 119.062 -4.904 RESID 318 (N): HA 4.566 4.566 4.557 0.009 RESID 318 (N): CA 54.640 54.640 53.511 1.129 RESID 318 (N): CB 37.809 37.809 38.549 -0.740 RESID 319 (R): N 118.146 118.146 121.685 -3.539 RESID 319 (R): HA 4.210 4.210 4.652 -0.442 RESID 319 (R): CA 56.000 56.000 55.814 0.186 RESID 319 (R): CB 29.168 29.168 30.245 -1.077 RESID 320 (R): N 121.512 121.512 123.505 -1.993 RESID 320 (R): HA 5.519 5.519 4.850 0.669 RESID 320 (R): CA 54.560 54.560 55.312 -0.752 RESID 320 (R): CB 32.000 32.000 31.796 0.204 RESID 321 (V): N 116.321 116.321 121.444 -5.123 RESID 321 (V): HA 5.637 5.637 4.662 0.975 RESID 321 (V): CA 59.400 59.400 61.759 -2.359 RESID 321 (V): CB 36.540 36.540 33.850 2.690 RESID 322 (E): N 123.621 123.621 124.174 -0.553 RESID 322 (E): HA 5.040 5.040 4.869 0.171 RESID 322 (E): CA 54.600 54.600 56.406 -1.806 RESID 322 (E): CB 33.174 33.174 31.520 1.654 RESID 323 (I): N 121.679 121.679 123.939 -2.260 RESID 323 (I): HA 4.466 4.466 4.580 -0.114 RESID 323 (I): CA 61.390 61.390 60.444 0.946 RESID 323 (I): CB 38.970 38.970 38.553 0.417 RESID 324 (V): N 130.199 130.199 126.873 3.326 RESID 324 (V): HA 4.719 4.719 4.616 0.103 RESID 324 (V): CA 61.240 61.240 61.008 0.232 RESID 324 (V): CB 34.700 34.700 32.324 2.376 RESID 325 (V): N 126.689 126.689 126.664 0.025 RESID 325 (V): HA 4.303 4.303 4.354 -0.051 RESID 325 (V): CA 61.926 61.926 62.287 -0.361 RESID 325 (V): CB 32.650 32.650 31.726 0.924 N HA C CA CB H RESID 198 (A): 2.382 ----- ----- -0.609 -1.128 ----- RESID 200 (P): ----- -0.076 ----- 0.359 -0.261 ----- RESID 201 (G): -1.239 ----- ----- -0.063 ----- ----- RESID 203 (P): ----- -0.103 ----- 0.256 -0.459 ----- RESID 204 (A): -0.334 0.140 ----- -0.818 0.584 ----- RESID 205 (S): -1.770 0.062 ----- -0.117 1.080 ----- RESID 206 (G): -2.647 ----- ----- 0.877 ----- ----- RESID 208 (C): -6.131 -0.033 ----- -4.826 12.365 ----- RESID 209 (A): -1.767 -0.605 ----- 0.240 0.052 ----- RESID 210 (D): 2.206 0.023 ----- -0.819 -1.659 ----- RESID 211 (L): -4.468 -0.092 ----- 1.663 0.023 ----- RESID 212 (Q): -1.383 -0.315 ----- 2.246 -0.131 ----- RESID 213 (S): -0.088 -0.132 ----- -2.636 0.280 ----- RESID 214 (A): 1.976 -0.090 ----- 2.427 -0.406 ----- RESID 215 (I): -3.167 -0.203 ----- 3.759 0.262 ----- RESID 216 (N): -0.379 -0.071 ----- 1.747 -0.839 ----- RESID 217 (A): -0.262 -0.034 ----- 1.593 -0.679 ----- RESID 218 (V): -4.030 -0.035 ----- 1.619 0.728 ----- RESID 219 (T): -5.467 -0.047 ----- 0.762 -0.702 ----- RESID 220 (G): -0.406 ----- ----- 1.394 ----- ----- RESID 221 (G): 0.465 ----- ----- -1.123 ----- ----- RESID 222 (P): ----- -0.166 ----- 0.340 0.522 ----- RESID 223 (I): 2.011 -0.294 ----- -0.661 -0.714 ----- RESID 224 (A): 0.368 0.042 ----- 0.502 1.403 ----- RESID 225 (F): -2.238 0.035 ----- -0.338 1.594 ----- RESID 226 (G): -3.486 ----- ----- -0.509 ----- ----- RESID 228 (D): -2.956 -0.287 ----- -2.774 0.180 ----- RESID 229 (G): -0.831 ----- ----- 1.166 ----- ----- RESID 230 (A): -0.894 -0.318 ----- 1.081 1.130 ----- RESID 231 (S): -2.828 -0.056 ----- -0.332 0.618 ----- RESID 232 (L): 1.072 -0.044 ----- 0.440 0.518 ----- RESID 233 (I): -0.833 -0.054 ----- 0.039 -0.907 ----- RESID 234 (P): ----- -0.064 ----- 1.979 -0.146 ----- RESID 235 (A): -3.847 -0.090 ----- 2.032 0.155 ----- RESID 236 (A): -4.979 -0.032 ----- 1.638 0.500 ----- RESID 237 (Y): -3.551 -0.473 ----- 4.614 -1.521 ----- RESID 238 (E): -2.217 0.065 ----- 2.311 -0.560 ----- RESID 239 (I): -1.716 -0.371 ----- 3.853 0.630 ----- RESID 240 (L): -3.133 -0.257 ----- 1.909 0.423 ----- RESID 241 (N): 2.575 -0.281 ----- 2.107 -2.014 ----- RESID 242 (R): -0.361 -0.056 ----- 3.099 0.858 ----- RESID 243 (V): -0.141 -0.456 ----- 3.661 -0.564 ----- RESID 244 (A): -1.758 -0.296 ----- 2.325 -0.848 ----- RESID 245 (D): -3.044 -0.053 ----- 3.543 -0.847 ----- RESID 246 (K): -1.020 -0.171 ----- 1.512 -1.013 ----- RESID 247 (L): -4.211 -0.284 ----- 2.208 -0.314 ----- RESID 248 (K): -2.637 -0.203 ----- 2.039 0.011 ----- RESID 249 (A): -5.825 -0.054 ----- 0.815 -0.262 ----- RESID 250 (C): -3.645 0.322 ----- -4.270 14.242 ----- RESID 251 (P): ----- -0.063 ----- 0.963 -0.122 ----- RESID 252 (D): -3.896 0.366 ----- 0.768 0.287 ----- RESID 253 (A): 0.134 -0.413 ----- 1.180 -0.209 ----- RESID 254 (R): -0.340 0.211 ----- -1.470 1.375 ----- RESID 255 (V): -8.111 0.368 ----- -2.590 2.425 ----- RESID 256 (T): 0.679 0.156 ----- -0.057 1.092 ----- RESID 257 (I): -0.979 0.078 ----- -1.600 -1.984 ----- RESID 258 (N): -0.145 0.294 ----- -0.389 2.077 ----- RESID 259 (G): -0.850 ----- ----- -0.302 ----- ----- RESID 260 (Y): 0.109 0.586 ----- -0.387 4.114 ----- RESID 261 (T): -3.974 -0.231 ----- -1.916 1.835 ----- RESID 262 (D): -4.804 -0.139 ----- 0.226 -0.742 ----- RESID 263 (N): -7.248 0.087 ----- -0.970 -0.640 ----- RESID 264 (T): -1.355 -0.147 ----- 0.777 0.547 ----- RESID 265 (G): -0.232 ----- ----- 0.130 ----- ----- RESID 266 (S): -1.145 0.013 ----- -0.902 0.382 ----- RESID 268 (G): -4.876 ----- ----- 1.041 ----- ----- RESID 269 (I): -2.612 -0.038 ----- 0.046 0.988 ----- RESID 270 (N): 0.426 -0.234 ----- 1.823 -0.312 ----- RESID 271 (I): -2.151 -0.508 ----- 4.775 -1.119 ----- RESID 272 (P): ----- 0.246 ----- 0.926 -1.119 ----- RESID 273 (L): -1.519 -0.075 ----- 2.364 0.629 ----- RESID 274 (S): -1.689 -0.434 ----- 2.983 ----- ----- RESID 275 (A): 2.470 -0.261 ----- 2.151 -0.787 ----- RESID 276 (Q): 0.685 -0.034 ----- 0.973 -0.936 ----- RESID 277 (R): -1.329 -0.205 ----- 3.292 -1.038 ----- RESID 278 (A): -4.969 -0.145 ----- 1.449 -0.511 ----- RESID 279 (K): -0.937 -0.310 ----- 1.512 0.208 ----- RESID 280 (I): -2.533 0.018 ----- 2.405 0.342 ----- RESID 281 (V): -1.767 -0.255 ----- 2.670 -0.241 ----- RESID 282 (A): -0.751 -0.218 ----- 2.335 0.926 ----- RESID 283 (D): -2.607 -0.176 ----- 2.646 -1.332 ----- RESID 284 (Y): 1.764 -0.235 ----- 3.985 -0.178 ----- RESID 285 (L): -3.214 -0.377 ----- 3.336 -0.701 ----- RESID 286 (V): 1.122 0.471 ----- 3.012 0.131 ----- RESID 287 (A): 2.121 -0.061 ----- 1.182 -1.489 ----- RESID 288 (R): -4.816 -0.011 ----- -2.123 -1.357 ----- RESID 289 (G): -3.253 ----- ----- 0.792 ----- ----- RESID 290 (V): 1.097 -0.450 ----- 1.219 -0.959 ----- RESID 291 (A): 0.157 -0.388 ----- 1.104 -0.809 ----- RESID 292 (G): 1.347 ----- ----- 2.622 ----- ----- RESID 293 (D): -4.018 0.132 ----- 0.195 -2.053 ----- RESID 294 (H): 0.216 -0.135 ----- -0.589 -2.296 ----- RESID 295 (I): -3.721 0.283 ----- -0.271 2.777 ----- RESID 296 (A): 0.522 0.153 ----- -0.880 1.820 ----- RESID 297 (T): -3.168 0.089 ----- -1.745 0.953 ----- RESID 298 (V): 0.367 -0.115 ----- 0.011 1.043 ----- RESID 299 (G): -0.333 ----- ----- 1.084 ----- ----- RESID 300 (L): 1.596 -0.190 ----- -0.938 0.076 ----- RESID 301 (G): -1.005 ----- ----- 1.309 ----- ----- RESID 302 (S): 2.618 -0.293 ----- -0.013 0.807 ----- RESID 303 (V): -3.291 -0.311 ----- -1.186 0.683 ----- RESID 304 (N): -6.530 -0.752 ----- 1.337 -0.553 ----- RESID 305 (P): ----- -0.432 ----- 1.277 -1.843 ----- RESID 306 (I): -0.835 -0.186 ----- -0.203 0.683 ----- RESID 307 (A): 3.938 -0.055 ----- -1.321 3.134 ----- RESID 308 (S): ----- -0.331 ----- 0.270 -0.313 ----- RESID 309 (N): -0.836 0.049 ----- 1.292 1.174 ----- RESID 310 (A): -0.964 -0.137 ----- 1.498 0.640 ----- RESID 311 (T): -7.932 0.478 ----- -1.576 -0.885 ----- RESID 312 (P): ----- -0.120 ----- 0.706 -0.884 ----- RESID 313 (E): -2.112 -0.223 ----- 2.723 -0.702 ----- RESID 314 (G): 1.493 ----- ----- 2.014 ----- ----- RESID 315 (R): -2.645 -0.133 ----- 4.293 0.148 ----- RESID 316 (A): -7.005 -0.451 ----- 1.792 -0.867 ----- RESID 317 (K): -2.611 -0.271 ----- 1.499 0.076 ----- RESID 318 (N): -4.904 0.009 ----- 1.129 -0.740 ----- RESID 319 (R): -3.539 -0.442 ----- 0.186 -1.077 ----- RESID 320 (R): -1.993 0.669 ----- -0.752 0.204 ----- RESID 321 (V): -5.123 0.975 ----- -2.359 2.690 ----- RESID 322 (E): -0.553 0.171 ----- -1.806 1.654 ----- RESID 323 (I): -2.260 -0.114 ----- 0.946 0.417 ----- RESID 324 (V): 3.326 0.103 ----- 0.232 2.376 ----- RESID 325 (V): 0.025 -0.051 ----- -0.361 0.924 ----- DATA CS_STAT_INFO N RMS: 2.980 ppm Count: 114 Average Difference: 1.648 +/- 2.493 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 135 Average Difference: 0.081 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.898 ppm Count: 124 Average Difference: -0.764 +/- 1.745 ppm DATA CS_STAT_INFO CB RMS: 2.147 ppm Count: 109 Average Difference: -0.286 +/- 2.138 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 5.165 -0.788 RESID 197 (Q): CA 55.439 55.439 54.608 0.831 RESID 197 (Q): CB 29.761 29.761 30.692 -0.931 RESID 198 (A): N 127.887 127.887 123.801 4.086 RESID 198 (A): CA 50.344 50.344 50.899 -0.555 RESID 198 (A): CB 17.659 17.659 18.565 -0.906 RESID 200 (P): HA 4.432 4.432 4.402 0.030 RESID 200 (P): CA 63.102 63.102 62.950 0.152 RESID 200 (P): CB 32.036 32.036 32.416 -0.380 RESID 201 (G): N 108.979 108.979 110.871 -1.892 RESID 201 (G): CA 44.250 44.250 44.160 0.090 RESID 203 (P): HA 4.416 4.416 4.362 0.054 RESID 203 (P): CA 62.677 62.677 63.199 -0.522 RESID 203 (P): CB 31.706 31.706 32.270 -0.564 RESID 204 (A): N 124.349 124.349 123.426 0.923 RESID 204 (A): HA 4.306 4.306 4.699 -0.393 RESID 204 (A): CA 52.248 52.248 52.387 -0.139 RESID 204 (A): CB 19.019 19.019 18.586 0.433 RESID 205 (S): N 114.233 114.233 114.080 0.153 RESID 205 (S): HA 4.499 4.499 4.977 -0.478 RESID 205 (S): CA 57.731 57.731 58.237 -0.506 RESID 205 (S): CB 64.400 64.400 63.459 0.941 RESID 206 (G): N 110.371 110.371 110.265 0.106 RESID 206 (G): CA 44.915 44.915 43.989 0.926 RESID 208 (C): N 116.166 116.166 118.561 -2.395 RESID 208 (C): HA 4.685 4.685 4.764 -0.079 RESID 208 (C): CA 54.486 54.486 58.232 -3.746 RESID 208 (C): CB 40.730 40.730 28.260 12.470 RESID 209 (A): N 123.897 123.897 125.200 -1.303 RESID 209 (A): HA 4.120 4.120 4.683 -0.563 RESID 209 (A): CA 53.510 53.510 52.583 0.927 RESID 209 (A): CB 18.828 18.828 19.291 -0.463 RESID 210 (D): N 119.630 119.630 119.992 -0.362 RESID 210 (D): HA 4.710 4.710 4.693 0.017 RESID 210 (D): CA 53.293 53.293 53.751 -0.458 RESID 210 (D): CB 39.730 39.730 40.695 -0.965 RESID 211 (L): N 121.167 121.167 122.397 -1.230 RESID 211 (L): HA 4.102 4.102 4.164 -0.062 RESID 211 (L): CA 57.840 57.840 56.588 1.252 RESID 211 (L): CB 42.578 42.578 41.536 1.042 RESID 212 (Q): N 118.389 118.389 119.445 -1.056 RESID 212 (Q): HA 3.827 3.827 4.082 -0.255 RESID 212 (Q): CA 59.127 59.127 57.143 1.984 RESID 212 (Q): CB 28.569 28.569 28.671 -0.102 RESID 213 (S): N 114.847 114.847 114.711 0.136 RESID 213 (S): HA 4.185 4.185 4.330 -0.145 RESID 213 (S): CA 56.081 56.081 58.493 -2.412 RESID 213 (S): CB 63.521 63.521 63.180 0.341 RESID 214 (A): N 125.343 125.343 124.398 0.945 RESID 214 (A): HA 4.254 4.254 4.337 -0.083 RESID 214 (A): CA 54.780 54.780 52.507 2.273 RESID 214 (A): CB 18.584 18.584 18.959 -0.375 RESID 215 (I): N 118.410 118.410 121.597 -3.187 RESID 215 (I): HA 3.705 3.705 3.908 -0.203 RESID 215 (I): CA 64.890 64.890 61.251 3.639 RESID 215 (I): CB 37.135 37.135 36.889 0.246 RESID 216 (N): N 121.431 121.431 121.507 -0.076 RESID 216 (N): HA 4.585 4.585 4.651 -0.066 RESID 216 (N): CA 55.280 55.280 53.450 1.831 RESID 216 (N): CB 36.702 36.702 37.663 -0.961 RESID 217 (A): N 122.377 122.377 122.696 -0.319 RESID 217 (A): HA 4.246 4.246 4.271 -0.025 RESID 217 (A): CA 54.374 54.374 52.570 1.804 RESID 217 (A): CB 18.000 18.000 18.773 -0.773 RESID 218 (V): N 116.094 116.094 119.652 -3.558 RESID 218 (V): HA 3.981 3.981 3.914 0.067 RESID 218 (V): CA 64.440 64.440 62.612 1.828 RESID 218 (V): CB 32.200 32.200 31.907 0.293 RESID 219 (T): N 109.092 109.092 114.062 -4.970 RESID 219 (T): HA 4.146 4.146 4.241 -0.095 RESID 219 (T): CA 63.510 63.510 62.458 1.052 RESID 219 (T): CB 68.350 68.350 69.095 -0.745 RESID 220 (G): N 110.455 110.455 109.877 0.578 RESID 220 (G): CA 46.240 46.240 44.579 1.661 RESID 221 (G): N 108.204 108.204 108.126 0.078 RESID 221 (G): CA 43.540 43.540 44.767 -1.227 RESID 222 (P): HA 4.638 4.638 4.798 -0.160 RESID 222 (P): CA 62.390 62.390 62.025 0.365 RESID 222 (P): CB 33.000 33.000 32.601 0.399 RESID 223 (I): N 123.089 123.089 121.353 1.736 RESID 223 (I): HA 4.039 4.039 4.283 -0.244 RESID 223 (I): CA 59.690 59.690 60.593 -0.903 RESID 223 (I): CB 36.510 36.510 36.552 -0.042 RESID 224 (A): N 130.426 130.426 129.351 1.075 RESID 224 (A): HA 4.781 4.781 4.625 0.156 RESID 224 (A): CA 51.779 51.779 51.293 0.486 RESID 224 (A): CB 21.240 21.240 19.473 1.767 RESID 225 (F): N 117.863 117.863 120.990 -3.127 RESID 225 (F): HA 4.700 4.700 4.771 -0.071 RESID 225 (F): CA 56.761 56.761 56.882 -0.121 RESID 225 (F): CB 41.967 41.967 39.953 2.014 RESID 226 (G): N 107.033 107.033 109.706 -2.673 RESID 226 (G): CA 44.486 44.486 44.506 -0.020 RESID 228 (D): N 117.058 117.058 120.287 -3.229 RESID 228 (D): HA 4.480 4.480 4.594 -0.114 RESID 228 (D): CA 54.210 54.210 54.703 -0.493 RESID 228 (D): CB 40.380 40.380 41.168 -0.788 RESID 229 (G): N 108.171 108.171 108.792 -0.621 RESID 229 (G): CA 45.747 45.747 44.537 1.210 RESID 230 (A): N 123.375 123.375 124.054 -0.679 RESID 230 (A): HA 4.477 4.477 4.774 -0.297 RESID 230 (A): CA 52.924 52.924 51.909 1.015 RESID 230 (A): CB 20.128 20.128 19.062 1.065 RESID 231 (S): N 112.879 112.879 114.659 -1.780 RESID 231 (S): HA 4.697 4.697 4.722 -0.025 RESID 231 (S): CA 57.150 57.150 57.486 -0.336 RESID 231 (S): CB 64.767 64.767 64.414 0.353 RESID 232 (L): N 123.466 123.466 122.332 1.134 RESID 232 (L): HA 3.774 3.774 4.161 -0.387 RESID 232 (L): CA 54.247 54.247 53.990 0.257 RESID 232 (L): CB 42.020 42.020 41.764 0.256 RESID 233 (I): N 118.405 118.405 119.764 -1.359 RESID 233 (I): HA 4.445 4.445 4.497 -0.052 RESID 233 (I): CA 59.967 59.967 59.960 0.007 RESID 233 (I): CB 36.666 36.666 37.627 -0.960 RESID 234 (P): HA 4.175 4.175 4.213 -0.038 RESID 234 (P): CA 66.400 66.400 64.451 1.948 RESID 234 (P): CB 31.590 31.590 31.736 -0.146 RESID 235 (A): N 117.839 117.839 122.195 -4.356 RESID 235 (A): HA 4.161 4.161 4.236 -0.075 RESID 235 (A): CA 54.320 54.320 52.425 1.895 RESID 235 (A): CB 18.644 18.644 18.391 0.253 RESID 236 (A): N 118.179 118.179 123.321 -5.142 RESID 236 (A): HA 4.047 4.047 4.070 -0.023 RESID 236 (A): CA 54.030 54.030 52.453 1.577 RESID 236 (A): CB 19.070 19.070 18.527 0.543 RESID 237 (Y): N 116.370 116.370 119.749 -3.379 RESID 237 (Y): HA 3.655 3.655 4.140 -0.485 RESID 237 (Y): CA 62.669 62.669 57.956 4.713 RESID 237 (Y): CB 36.626 36.626 37.998 -1.372 RESID 238 (E): N 117.717 117.717 120.451 -2.734 RESID 238 (E): HA 4.180 4.180 4.213 -0.033 RESID 238 (E): CA 59.180 59.180 56.781 2.399 RESID 238 (E): CB 29.000 29.000 29.831 -0.831 RESID 239 (I): N 118.657 118.657 119.665 -1.008 RESID 239 (I): HA 3.542 3.542 3.975 -0.433 RESID 239 (I): CA 65.460 65.460 61.266 4.194 RESID 239 (I): CB 38.600 38.600 37.927 0.673 RESID 240 (L): N 119.111 119.111 122.371 -3.260 RESID 240 (L): HA 3.953 3.953 4.202 -0.249 RESID 240 (L): CA 57.730 57.730 55.950 1.780 RESID 240 (L): CB 41.790 41.790 41.554 0.236 RESID 241 (N): N 121.146 121.146 118.563 2.583 RESID 241 (N): HA 4.400 4.400 4.697 -0.297 RESID 241 (N): CA 56.200 56.200 54.140 2.060 RESID 241 (N): CB 36.750 36.750 38.763 -2.013 RESID 242 (R): N 120.168 120.168 121.164 -0.996 RESID 242 (R): HA 4.274 4.274 4.346 -0.072 RESID 242 (R): CA 59.280 59.280 56.026 3.254 RESID 242 (R): CB 31.240 31.240 30.485 0.755 RESID 243 (V): N 121.717 121.717 121.696 0.021 RESID 243 (V): HA 3.365 3.365 3.903 -0.538 RESID 243 (V): CA 67.490 67.490 63.409 4.081 RESID 243 (V): CB 31.104 31.104 31.443 -0.339 RESID 244 (A): N 120.953 120.953 122.933 -1.980 RESID 244 (A): HA 3.797 3.797 4.084 -0.287 RESID 244 (A): CA 55.500 55.500 53.177 2.323 RESID 244 (A): CB 17.992 17.992 18.804 -0.812 RESID 245 (D): N 116.527 116.527 119.737 -3.210 RESID 245 (D): HA 4.364 4.364 4.372 -0.008 RESID 245 (D): CA 57.840 57.840 54.508 3.332 RESID 245 (D): CB 40.200 40.200 41.109 -0.909 RESID 246 (K): N 119.099 119.099 120.465 -1.366 RESID 246 (K): HA 4.098 4.098 4.310 -0.212 RESID 246 (K): CA 58.100 58.100 56.740 1.360 RESID 246 (K): CB 31.389 31.389 32.103 -0.714 RESID 247 (L): N 117.724 117.724 122.282 -4.558 RESID 247 (L): HA 3.932 3.932 4.294 -0.362 RESID 247 (L): CA 57.450 57.450 55.426 2.023 RESID 247 (L): CB 41.200 41.200 41.658 -0.458 RESID 248 (K): N 118.214 118.214 120.939 -2.725 RESID 248 (K): HA 3.912 3.912 4.190 -0.278 RESID 248 (K): CA 59.130 59.130 57.124 2.006 RESID 248 (K): CB 32.180 32.180 32.349 -0.169 RESID 249 (A): N 118.186 118.186 123.124 -4.938 RESID 249 (A): HA 4.288 4.288 4.212 0.076 RESID 249 (A): CA 52.800 52.800 52.858 -0.058 RESID 249 (A): CB 18.728 18.728 18.839 -0.111 RESID 250 (C): N 116.796 116.796 121.071 -4.275 RESID 250 (C): HA 5.141 5.141 4.845 0.296 RESID 250 (C): CA 52.688 52.688 57.243 -4.555 RESID 250 (C): CB 41.797 41.797 27.480 14.317 RESID 251 (P): HA 4.375 4.375 4.519 -0.144 RESID 251 (P): CA 64.520 64.520 64.165 0.355 RESID 251 (P): CB 31.680 31.680 31.986 -0.306 RESID 252 (D): N 115.318 115.318 119.842 -4.524 RESID 252 (D): HA 4.776 4.776 4.712 0.064 RESID 252 (D): CA 54.470 54.470 53.941 0.529 RESID 252 (D): CB 40.969 40.969 40.915 0.054 RESID 253 (A): N 123.618 123.618 124.289 -0.671 RESID 253 (A): HA 4.262 4.262 4.420 -0.158 RESID 253 (A): CA 52.758 52.758 51.408 1.350 RESID 253 (A): CB 19.378 19.378 19.655 -0.277 RESID 254 (R): N 121.112 121.112 121.981 -0.869 RESID 254 (R): HA 5.067 5.067 4.745 0.322 RESID 254 (R): CA 54.238 54.238 54.814 -0.576 RESID 254 (R): CB 32.184 32.184 30.478 1.706 RESID 255 (V): N 114.641 114.641 122.546 -7.905 RESID 255 (V): HA 5.165 5.165 4.844 0.321 RESID 255 (V): CA 58.824 58.824 61.233 -2.409 RESID 255 (V): CB 35.870 35.870 33.987 1.883 RESID 256 (T): N 123.180 123.180 122.212 0.968 RESID 256 (T): HA 4.858 4.858 4.829 0.029 RESID 256 (T): CA 61.924 61.924 62.103 -0.179 RESID 256 (T): CB 70.417 70.417 69.583 0.834 RESID 257 (I): N 127.385 127.385 128.154 -0.769 RESID 257 (I): HA 4.530 4.530 4.621 -0.091 RESID 257 (I): CA 58.711 58.711 60.450 -1.739 RESID 257 (I): CB 36.400 36.400 39.083 -2.683 RESID 258 (N): N 125.798 125.798 125.876 -0.078 RESID 258 (N): HA 5.490 5.490 5.359 0.131 RESID 258 (N): CA 51.600 51.600 52.108 -0.508 RESID 258 (N): CB 41.320 41.320 39.624 1.696 RESID 259 (G): N 109.882 109.882 109.819 0.063 RESID 259 (G): CA 44.130 44.130 44.781 -0.651 RESID 260 (Y): N 118.593 118.593 121.112 -2.519 RESID 260 (Y): HA 5.542 5.542 5.063 0.479 RESID 260 (Y): CA 57.140 57.140 56.629 0.511 RESID 260 (Y): CB 44.718 44.718 40.860 3.858 RESID 261 (T): N 112.242 112.242 116.106 -3.864 RESID 261 (T): HA 4.328 4.328 4.567 -0.239 RESID 261 (T): CA 59.720 59.720 61.297 -1.577 RESID 261 (T): CB 71.480 71.480 70.257 1.223 RESID 262 (D): N 117.333 117.333 120.816 -3.483 RESID 262 (D): HA 4.711 4.711 4.798 -0.087 RESID 262 (D): CA 54.083 54.083 53.247 0.836 RESID 262 (D): CB 41.565 41.565 42.126 -0.561 RESID 263 (N): N 113.654 113.654 119.956 -6.302 RESID 263 (N): HA 4.784 4.784 4.719 0.065 RESID 263 (N): CA 52.209 52.209 52.915 -0.706 RESID 263 (N): CB 38.150 38.150 38.562 -0.412 RESID 264 (T): N 114.460 114.460 117.267 -2.807 RESID 264 (T): HA 4.093 4.093 4.324 -0.231 RESID 264 (T): CA 63.363 63.363 62.535 0.828 RESID 264 (T): CB 69.800 69.800 69.056 0.744 RESID 265 (G): N 109.094 109.094 110.938 -1.844 RESID 265 (G): CA 44.469 44.469 44.981 -0.512 RESID 266 (S): N 114.686 114.686 113.759 0.927 RESID 266 (S): HA 4.630 4.630 4.603 0.027 RESID 266 (S): CA 57.020 57.020 57.539 -0.520 RESID 266 (S): CB 64.340 64.340 64.405 -0.065 RESID 268 (G): N 104.851 104.851 109.432 -4.581 RESID 268 (G): CA 46.240 46.240 44.892 1.348 RESID 269 (I): N 118.487 118.487 120.890 -2.403 RESID 269 (I): HA 4.216 4.216 4.245 -0.029 RESID 269 (I): CA 61.600 61.600 60.811 0.789 RESID 269 (I): CB 38.620 38.620 37.735 0.885 RESID 270 (N): N 120.261 120.261 119.493 0.768 RESID 270 (N): HA 4.542 4.542 4.544 -0.002 RESID 270 (N): CA 55.530 55.530 53.702 1.828 RESID 270 (N): CB 38.270 38.270 38.468 -0.198 RESID 271 (I): N 120.387 120.387 121.230 -0.843 RESID 271 (I): HA 3.594 3.594 4.028 -0.434 RESID 271 (I): CA 67.425 67.425 62.796 4.629 RESID 271 (I): CB 35.160 35.160 36.161 -1.002 RESID 272 (P): HA 4.455 4.455 4.211 0.244 RESID 272 (P): CA 65.930 65.930 64.597 1.333 RESID 272 (P): CB 30.300 30.300 31.463 -1.163 RESID 273 (L): N 119.501 119.501 120.782 -1.281 RESID 273 (L): HA 4.178 4.178 4.247 -0.069 RESID 273 (L): CA 58.310 58.310 55.369 2.941 RESID 273 (L): CB 42.370 42.370 41.538 0.832 RESID 274 (S): N 115.306 115.306 116.447 -1.141 RESID 274 (S): HA 3.759 3.759 4.110 -0.351 RESID 274 (S): CA 62.066 62.066 59.223 2.843 RESID 275 (A): N 127.532 127.532 125.942 1.590 RESID 275 (A): HA 3.858 3.858 4.150 -0.292 RESID 275 (A): CA 54.780 54.780 52.964 1.816 RESID 275 (A): CB 17.477 17.477 18.386 -0.909 RESID 276 (Q): N 120.144 120.144 118.758 1.386 RESID 276 (Q): HA 4.072 4.072 4.164 -0.092 RESID 276 (Q): CA 58.534 58.534 57.307 1.227 RESID 276 (Q): CB 27.601 27.601 28.541 -0.940 RESID 277 (R): N 118.459 118.459 120.537 -2.078 RESID 277 (R): HA 3.854 3.854 4.144 -0.290 RESID 277 (R): CA 60.070 60.070 56.975 3.095 RESID 277 (R): CB 28.708 28.708 29.105 -0.397 RESID 278 (A): N 119.120 119.120 123.232 -4.112 RESID 278 (A): HA 3.986 3.986 4.183 -0.197 RESID 278 (A): CA 55.013 55.013 52.747 2.266 RESID 278 (A): CB 18.092 18.092 18.721 -0.629 RESID 279 (K): N 119.187 119.187 120.771 -1.584 RESID 279 (K): HA 3.962 3.962 4.347 -0.385 RESID 279 (K): CA 59.201 59.201 57.741 1.460 RESID 279 (K): CB 32.410 32.410 31.956 0.455 RESID 280 (I): N 118.993 118.993 120.972 -1.979 RESID 280 (I): HA 3.961 3.961 3.989 -0.028 RESID 280 (I): CA 65.018 65.018 62.179 2.839 RESID 280 (I): CB 38.270 38.270 37.856 0.414 RESID 281 (V): N 119.358 119.358 121.441 -2.083 RESID 281 (V): HA 3.618 3.618 3.856 -0.238 RESID 281 (V): CA 66.677 66.677 64.834 1.843 RESID 281 (V): CB 31.316 31.316 30.892 0.424 RESID 282 (A): N 123.408 123.408 123.738 -0.330 RESID 282 (A): HA 3.852 3.852 4.131 -0.279 RESID 282 (A): CA 56.070 56.070 53.581 2.490 RESID 282 (A): CB 19.535 19.535 18.767 0.768 RESID 283 (D): N 116.302 116.302 118.436 -2.134 RESID 283 (D): HA 4.278 4.278 4.423 -0.145 RESID 283 (D): CA 57.020 57.020 54.401 2.619 RESID 283 (D): CB 39.683 39.683 40.833 -1.150 RESID 284 (Y): N 122.837 122.837 121.026 1.811 RESID 284 (Y): HA 4.175 4.175 4.412 -0.237 RESID 284 (Y): CA 62.410 62.410 58.951 3.459 RESID 284 (Y): CB 38.390 38.390 38.713 -0.323 RESID 285 (L): N 117.871 117.871 121.429 -3.558 RESID 285 (L): HA 3.825 3.825 4.208 -0.383 RESID 285 (L): CA 58.334 58.334 54.914 3.420 RESID 285 (L): CB 41.080 41.080 41.881 -0.801 RESID 286 (V): N 121.020 121.020 119.481 1.539 RESID 286 (V): HA 4.365 4.365 3.927 0.438 RESID 286 (V): CA 65.290 65.290 62.192 3.098 RESID 286 (V): CB 31.830 31.830 31.790 0.040 RESID 287 (A): N 125.605 125.605 123.317 2.288 RESID 287 (A): HA 4.097 4.097 4.155 -0.058 RESID 287 (A): CA 54.656 54.656 53.194 1.462 RESID 287 (A): CB 16.985 16.985 18.398 -1.413 RESID 288 (R): N 114.868 114.868 119.985 -5.117 RESID 288 (R): HA 4.187 4.187 4.319 -0.132 RESID 288 (R): CA 53.510 53.510 55.637 -2.127 RESID 288 (R): CB 28.900 28.900 30.169 -1.270 RESID 289 (G): N 105.902 105.902 108.588 -2.686 RESID 289 (G): CA 45.170 45.170 44.643 0.527 RESID 290 (V): N 123.863 123.863 121.664 2.199 RESID 290 (V): HA 3.670 3.670 4.186 -0.516 RESID 290 (V): CA 62.978 62.978 61.683 1.295 RESID 290 (V): CB 31.240 31.240 32.151 -0.911 RESID 291 (A): N 130.779 130.779 130.923 -0.144 RESID 291 (A): HA 4.113 4.113 4.354 -0.241 RESID 291 (A): CA 52.807 52.807 51.564 1.243 RESID 291 (A): CB 18.490 18.490 18.974 -0.484 RESID 292 (G): N 112.046 112.046 110.857 1.189 RESID 292 (G): CA 47.561 47.561 45.172 2.389 RESID 293 (D): N 115.754 115.754 119.016 -3.262 RESID 293 (D): HA 4.658 4.658 4.518 0.140 RESID 293 (D): CA 54.210 54.210 53.928 0.282 RESID 293 (D): CB 38.751 38.751 40.678 -1.927 RESID 294 (H): N 117.998 117.998 118.609 -0.611 RESID 294 (H): HA 4.639 4.639 4.860 -0.221 RESID 294 (H): CA 55.295 55.295 55.503 -0.208 RESID 294 (H): CB 28.190 28.190 30.427 -2.237 RESID 295 (I): N 118.649 118.649 121.990 -3.341 RESID 295 (I): HA 4.813 4.813 4.612 0.201 RESID 295 (I): CA 60.300 60.300 60.495 -0.195 RESID 295 (I): CB 41.260 41.260 38.724 2.536 RESID 296 (A): N 130.487 130.487 129.585 0.902 RESID 296 (A): HA 4.886 4.886 4.782 0.104 RESID 296 (A): CA 50.340 50.340 51.354 -1.014 RESID 296 (A): CB 21.650 21.650 19.721 1.929 RESID 297 (T): N 113.543 113.543 116.293 -2.750 RESID 297 (T): HA 5.045 5.045 4.871 0.174 RESID 297 (T): CA 60.060 60.060 61.470 -1.410 RESID 297 (T): CB 70.543 70.543 69.586 0.957 RESID 298 (V): N 124.654 124.654 124.040 0.614 RESID 298 (V): HA 4.196 4.196 4.326 -0.130 RESID 298 (V): CA 61.710 61.710 61.756 -0.046 RESID 298 (V): CB 35.340 35.340 33.872 1.468 RESID 299 (G): N 113.806 113.806 114.210 -0.404 RESID 299 (G): CA 45.590 45.590 44.552 1.038 RESID 300 (L): N 125.413 125.413 123.773 1.640 RESID 300 (L): HA 4.329 4.329 4.473 -0.144 RESID 300 (L): CA 54.210 54.210 55.074 -0.864 RESID 300 (L): CB 41.790 41.790 41.549 0.241 RESID 301 (G): N 108.917 108.917 109.975 -1.058 RESID 301 (G): CA 46.197 46.197 44.983 1.214 RESID 302 (S): N 120.406 120.406 116.556 3.850 RESID 302 (S): HA 4.658 4.658 4.834 -0.176 RESID 302 (S): CA 58.025 58.025 57.782 0.243 RESID 302 (S): CB 64.348 64.348 63.277 1.071 RESID 303 (V): N 118.119 118.119 123.043 -4.924 RESID 303 (V): HA 4.132 4.132 4.494 -0.362 RESID 303 (V): CA 61.480 61.480 62.818 -1.338 RESID 303 (V): CB 32.500 32.500 31.585 0.915 RESID 304 (N): N 114.780 114.780 121.288 -6.508 RESID 304 (N): HA 4.350 4.350 5.181 -0.831 RESID 304 (N): CA 53.230 53.230 52.177 1.053 RESID 304 (N): CB 38.390 38.390 39.864 -1.474 RESID 305 (P): HA 4.336 4.336 4.963 -0.627 RESID 305 (P): CA 63.910 63.910 62.802 1.108 RESID 305 (P): CB 30.701 30.701 32.714 -2.013 RESID 306 (I): N 116.453 116.453 117.530 -1.077 RESID 306 (I): HA 4.256 4.256 4.431 -0.175 RESID 306 (I): CA 60.890 60.890 61.247 -0.357 RESID 306 (I): CB 39.000 39.000 37.906 1.094 RESID 307 (A): N 127.341 127.341 123.577 3.764 RESID 307 (A): HA 4.542 4.542 4.646 -0.104 RESID 307 (A): CA 49.907 49.907 51.497 -1.590 RESID 307 (A): CB 23.023 23.023 19.821 3.202 RESID 308 (S): HA 4.251 4.251 4.684 -0.433 RESID 308 (S): CA 57.980 57.980 57.241 0.739 RESID 308 (S): CB 63.478 63.478 63.807 -0.329 RESID 309 (N): N 123.646 123.646 125.121 -1.475 RESID 309 (N): HA 4.784 4.784 4.803 -0.019 RESID 309 (N): CA 54.492 54.492 53.264 1.228 RESID 309 (N): CB 39.560 39.560 38.361 1.200 RESID 310 (A): N 122.194 122.194 124.067 -1.873 RESID 310 (A): HA 4.245 4.245 4.292 -0.047 RESID 310 (A): CA 53.563 53.563 52.888 0.675 RESID 310 (A): CB 19.267 19.267 18.269 0.998 RESID 311 (T): N 105.411 105.411 111.701 -6.290 RESID 311 (T): HA 5.040 5.040 4.666 0.374 RESID 311 (T): CA 57.064 57.064 59.282 -2.218 RESID 311 (T): CB 69.800 69.800 70.932 -1.132 RESID 312 (P): HA 4.142 4.142 4.339 -0.197 RESID 312 (P): CA 65.230 65.230 64.144 1.086 RESID 312 (P): CB 31.320 31.320 31.991 -0.671 RESID 313 (E): N 118.377 118.377 119.685 -1.308 RESID 313 (E): HA 4.066 4.066 4.274 -0.208 RESID 313 (E): CA 59.720 59.720 56.793 2.927 RESID 313 (E): CB 28.430 28.430 29.581 -1.151 RESID 314 (G): N 111.905 111.905 109.434 2.471 RESID 314 (G): CA 46.818 46.818 44.746 2.072 RESID 315 (R): N 119.012 119.012 121.218 -2.206 RESID 315 (R): HA 4.048 4.048 4.098 -0.050 RESID 315 (R): CA 60.601 60.601 56.251 4.350 RESID 315 (R): CB 30.600 30.600 30.405 0.195 RESID 316 (A): N 116.527 116.527 123.729 -7.202 RESID 316 (A): HA 3.950 3.950 4.255 -0.305 RESID 316 (A): CA 54.564 54.564 52.558 2.006 RESID 316 (A): CB 17.895 17.895 18.893 -0.998 RESID 317 (K): N 117.255 117.255 119.987 -2.732 RESID 317 (K): HA 4.038 4.038 4.337 -0.299 RESID 317 (K): CA 57.621 57.621 55.961 1.660 RESID 317 (K): CB 32.510 32.510 32.527 -0.017 RESID 318 (N): N 114.158 114.158 118.887 -4.729 RESID 318 (N): HA 4.566 4.566 4.579 -0.013 RESID 318 (N): CA 54.640 54.640 53.393 1.247 RESID 318 (N): CB 37.809 37.809 38.713 -0.904 RESID 319 (R): N 118.146 118.146 121.880 -3.734 RESID 319 (R): HA 4.210 4.210 4.651 -0.441 RESID 319 (R): CA 56.000 56.000 55.571 0.429 RESID 319 (R): CB 29.168 29.168 30.166 -0.999 RESID 320 (R): N 121.512 121.512 122.978 -1.466 RESID 320 (R): HA 5.519 5.519 5.033 0.486 RESID 320 (R): CA 54.560 54.560 55.297 -0.737 RESID 320 (R): CB 32.000 32.000 31.336 0.664 RESID 321 (V): N 116.321 116.321 121.947 -5.626 RESID 321 (V): HA 5.637 5.637 4.758 0.879 RESID 321 (V): CA 59.400 59.400 61.446 -2.046 RESID 321 (V): CB 36.540 36.540 34.619 1.921 RESID 322 (E): N 123.621 123.621 125.045 -1.424 RESID 322 (E): HA 5.040 5.040 4.844 0.196 RESID 322 (E): CA 54.600 54.600 56.050 -1.450 RESID 322 (E): CB 33.174 33.174 31.213 1.961 RESID 323 (I): N 121.679 121.679 124.612 -2.933 RESID 323 (I): HA 4.466 4.466 4.588 -0.122 RESID 323 (I): CA 61.390 61.390 60.549 0.841 RESID 323 (I): CB 38.970 38.970 38.348 0.622 RESID 324 (V): N 130.199 130.199 125.055 5.144 RESID 324 (V): HA 4.719 4.719 4.751 -0.032 RESID 324 (V): CA 61.240 61.240 61.018 0.222 RESID 324 (V): CB 34.700 34.700 32.357 2.343 RESID 325 (V): N 126.689 126.689 125.775 0.914 RESID 325 (V): HA 4.303 4.303 4.465 -0.162 RESID 325 (V): CA 61.926 61.926 62.302 -0.376 RESID 325 (V): CB 32.650 32.650 31.821 0.829 N HA C CA CB H RESID 198 (A): 4.086 ----- ----- -0.555 -0.906 ----- RESID 200 (P): ----- 0.030 ----- 0.152 -0.380 ----- RESID 201 (G): -1.892 ----- ----- 0.090 ----- ----- RESID 203 (P): ----- 0.054 ----- -0.522 -0.564 ----- RESID 204 (A): 0.923 -0.393 ----- -0.139 0.433 ----- RESID 205 (S): 0.153 -0.478 ----- -0.506 0.941 ----- RESID 206 (G): 0.106 ----- ----- 0.926 ----- ----- RESID 208 (C): -2.395 -0.079 ----- -3.746 12.470 ----- RESID 209 (A): -1.303 -0.563 ----- 0.927 -0.463 ----- RESID 210 (D): -0.362 0.017 ----- -0.458 -0.965 ----- RESID 211 (L): -1.230 -0.062 ----- 1.252 1.042 ----- RESID 212 (Q): -1.056 -0.255 ----- 1.984 -0.102 ----- RESID 213 (S): 0.136 -0.145 ----- -2.412 0.341 ----- RESID 214 (A): 0.945 -0.083 ----- 2.273 -0.375 ----- RESID 215 (I): -3.187 -0.203 ----- 3.639 0.246 ----- RESID 216 (N): -0.076 -0.066 ----- 1.831 -0.961 ----- RESID 217 (A): -0.319 -0.025 ----- 1.804 -0.773 ----- RESID 218 (V): -3.558 0.067 ----- 1.828 0.293 ----- RESID 219 (T): -4.970 -0.095 ----- 1.052 -0.745 ----- RESID 220 (G): 0.578 ----- ----- 1.661 ----- ----- RESID 221 (G): 0.078 ----- ----- -1.227 ----- ----- RESID 222 (P): ----- -0.160 ----- 0.365 0.399 ----- RESID 223 (I): 1.736 -0.244 ----- -0.903 -0.042 ----- RESID 224 (A): 1.075 0.156 ----- 0.486 1.767 ----- RESID 225 (F): -3.127 -0.071 ----- -0.121 2.014 ----- RESID 226 (G): -2.673 ----- ----- -0.020 ----- ----- RESID 228 (D): -3.229 -0.114 ----- -0.493 -0.788 ----- RESID 229 (G): -0.621 ----- ----- 1.210 ----- ----- RESID 230 (A): -0.679 -0.297 ----- 1.015 1.065 ----- RESID 231 (S): -1.780 -0.025 ----- -0.336 0.353 ----- RESID 232 (L): 1.134 -0.387 ----- 0.257 0.256 ----- RESID 233 (I): -1.359 -0.052 ----- 0.007 -0.960 ----- RESID 234 (P): ----- -0.038 ----- 1.948 -0.146 ----- RESID 235 (A): -4.356 -0.075 ----- 1.895 0.253 ----- RESID 236 (A): -5.142 -0.023 ----- 1.577 0.543 ----- RESID 237 (Y): -3.379 -0.485 ----- 4.713 -1.372 ----- RESID 238 (E): -2.734 -0.033 ----- 2.399 -0.831 ----- RESID 239 (I): -1.008 -0.433 ----- 4.194 0.673 ----- RESID 240 (L): -3.260 -0.249 ----- 1.780 0.236 ----- RESID 241 (N): 2.583 -0.297 ----- 2.060 -2.013 ----- RESID 242 (R): -0.996 -0.072 ----- 3.254 0.755 ----- RESID 243 (V): 0.021 -0.538 ----- 4.081 -0.339 ----- RESID 244 (A): -1.980 -0.287 ----- 2.323 -0.812 ----- RESID 245 (D): -3.210 -0.008 ----- 3.332 -0.909 ----- RESID 246 (K): -1.366 -0.212 ----- 1.360 -0.714 ----- RESID 247 (L): -4.558 -0.362 ----- 2.023 -0.458 ----- RESID 248 (K): -2.725 -0.278 ----- 2.006 -0.169 ----- RESID 249 (A): -4.938 0.076 ----- -0.058 -0.111 ----- RESID 250 (C): -4.275 0.296 ----- -4.555 14.317 ----- RESID 251 (P): ----- -0.144 ----- 0.355 -0.306 ----- RESID 252 (D): -4.524 0.064 ----- 0.529 0.054 ----- RESID 253 (A): -0.671 -0.158 ----- 1.350 -0.277 ----- RESID 254 (R): -0.869 0.322 ----- -0.576 1.706 ----- RESID 255 (V): -7.905 0.321 ----- -2.409 1.883 ----- RESID 256 (T): 0.968 0.029 ----- -0.179 0.834 ----- RESID 257 (I): -0.769 -0.091 ----- -1.739 -2.683 ----- RESID 258 (N): -0.078 0.131 ----- -0.508 1.696 ----- RESID 259 (G): 0.063 ----- ----- -0.651 ----- ----- RESID 260 (Y): -2.519 0.479 ----- 0.511 3.858 ----- RESID 261 (T): -3.864 -0.239 ----- -1.577 1.223 ----- RESID 262 (D): -3.483 -0.087 ----- 0.836 -0.561 ----- RESID 263 (N): -6.302 0.065 ----- -0.706 -0.412 ----- RESID 264 (T): -2.807 -0.231 ----- 0.828 0.744 ----- RESID 265 (G): -1.844 ----- ----- -0.512 ----- ----- RESID 266 (S): 0.927 0.027 ----- -0.520 -0.065 ----- RESID 268 (G): -4.581 ----- ----- 1.348 ----- ----- RESID 269 (I): -2.403 -0.029 ----- 0.789 0.885 ----- RESID 270 (N): 0.768 -0.002 ----- 1.828 -0.198 ----- RESID 271 (I): -0.843 -0.434 ----- 4.629 -1.002 ----- RESID 272 (P): ----- 0.244 ----- 1.333 -1.163 ----- RESID 273 (L): -1.281 -0.069 ----- 2.941 0.832 ----- RESID 274 (S): -1.141 -0.351 ----- 2.843 ----- ----- RESID 275 (A): 1.590 -0.292 ----- 1.816 -0.909 ----- RESID 276 (Q): 1.386 -0.092 ----- 1.227 -0.940 ----- RESID 277 (R): -2.078 -0.290 ----- 3.095 -0.397 ----- RESID 278 (A): -4.112 -0.197 ----- 2.266 -0.629 ----- RESID 279 (K): -1.584 -0.385 ----- 1.460 0.455 ----- RESID 280 (I): -1.979 -0.028 ----- 2.839 0.414 ----- RESID 281 (V): -2.083 -0.238 ----- 1.843 0.424 ----- RESID 282 (A): -0.330 -0.279 ----- 2.490 0.768 ----- RESID 283 (D): -2.134 -0.145 ----- 2.619 -1.150 ----- RESID 284 (Y): 1.811 -0.237 ----- 3.459 -0.323 ----- RESID 285 (L): -3.558 -0.383 ----- 3.420 -0.801 ----- RESID 286 (V): 1.539 0.438 ----- 3.098 0.040 ----- RESID 287 (A): 2.288 -0.058 ----- 1.462 -1.413 ----- RESID 288 (R): -5.117 -0.132 ----- -2.127 -1.270 ----- RESID 289 (G): -2.686 ----- ----- 0.527 ----- ----- RESID 290 (V): 2.199 -0.516 ----- 1.295 -0.911 ----- RESID 291 (A): -0.144 -0.241 ----- 1.243 -0.484 ----- RESID 292 (G): 1.189 ----- ----- 2.389 ----- ----- RESID 293 (D): -3.262 0.140 ----- 0.282 -1.927 ----- RESID 294 (H): -0.611 -0.221 ----- -0.208 -2.237 ----- RESID 295 (I): -3.341 0.201 ----- -0.195 2.536 ----- RESID 296 (A): 0.902 0.104 ----- -1.014 1.929 ----- RESID 297 (T): -2.750 0.174 ----- -1.410 0.957 ----- RESID 298 (V): 0.614 -0.130 ----- -0.046 1.468 ----- RESID 299 (G): -0.404 ----- ----- 1.038 ----- ----- RESID 300 (L): 1.640 -0.144 ----- -0.864 0.241 ----- RESID 301 (G): -1.058 ----- ----- 1.214 ----- ----- RESID 302 (S): 3.850 -0.176 ----- 0.243 1.071 ----- RESID 303 (V): -4.924 -0.362 ----- -1.338 0.915 ----- RESID 304 (N): -6.508 -0.831 ----- 1.053 -1.474 ----- RESID 305 (P): ----- -0.627 ----- 1.108 -2.013 ----- RESID 306 (I): -1.077 -0.175 ----- -0.357 1.094 ----- RESID 307 (A): 3.764 -0.104 ----- -1.590 3.202 ----- RESID 308 (S): ----- -0.433 ----- 0.739 -0.329 ----- RESID 309 (N): -1.475 -0.019 ----- 1.228 1.200 ----- RESID 310 (A): -1.873 -0.047 ----- 0.675 0.998 ----- RESID 311 (T): -6.290 0.374 ----- -2.218 -1.132 ----- RESID 312 (P): ----- -0.197 ----- 1.086 -0.671 ----- RESID 313 (E): -1.308 -0.208 ----- 2.927 -1.151 ----- RESID 314 (G): 2.471 ----- ----- 2.072 ----- ----- RESID 315 (R): -2.206 -0.050 ----- 4.350 0.195 ----- RESID 316 (A): -7.202 -0.305 ----- 2.006 -0.998 ----- RESID 317 (K): -2.732 -0.299 ----- 1.660 -0.017 ----- RESID 318 (N): -4.729 -0.013 ----- 1.247 -0.904 ----- RESID 319 (R): -3.734 -0.441 ----- 0.429 -0.999 ----- RESID 320 (R): -1.466 0.486 ----- -0.737 0.664 ----- RESID 321 (V): -5.626 0.879 ----- -2.046 1.921 ----- RESID 322 (E): -1.424 0.196 ----- -1.450 1.961 ----- RESID 323 (I): -2.933 -0.122 ----- 0.841 0.622 ----- RESID 324 (V): 5.144 -0.032 ----- 0.222 2.343 ----- RESID 325 (V): 0.914 -0.162 ----- -0.376 0.829 ----- DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 114 Average Difference: 1.481 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 135 Average Difference: 0.091 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.867 ppm Count: 124 Average Difference: -0.824 +/- 1.682 ppm DATA CS_STAT_INFO CB RMS: 2.147 ppm Count: 109 Average Difference: -0.292 +/- 2.137 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.972 -0.595 RESID 197 (Q): CA 55.439 55.439 56.070 -0.631 RESID 197 (Q): CB 29.761 29.761 30.271 -0.510 RESID 198 (A): N 127.887 127.887 126.827 1.060 RESID 198 (A): CA 50.344 50.344 50.623 -0.279 RESID 198 (A): CB 17.659 17.659 18.681 -1.022 RESID 200 (P): HA 4.432 4.432 4.438 -0.006 RESID 200 (P): CA 63.102 63.102 62.892 0.210 RESID 200 (P): CB 32.036 32.036 32.498 -0.462 RESID 201 (G): N 108.979 108.979 111.999 -3.020 RESID 201 (G): CA 44.250 44.250 44.417 -0.167 RESID 203 (P): HA 4.416 4.416 4.827 -0.411 RESID 203 (P): CA 62.677 62.677 62.694 -0.017 RESID 203 (P): CB 31.706 31.706 31.845 -0.139 RESID 204 (A): N 124.349 124.349 124.234 0.115 RESID 204 (A): HA 4.306 4.306 4.935 -0.629 RESID 204 (A): CA 52.248 52.248 51.825 0.423 RESID 204 (A): CB 19.019 19.019 18.559 0.460 RESID 205 (S): N 114.233 114.233 116.790 -2.557 RESID 205 (S): HA 4.499 4.499 5.095 -0.596 RESID 205 (S): CA 57.731 57.731 58.520 -0.789 RESID 205 (S): CB 64.400 64.400 64.366 0.034 RESID 206 (G): N 110.371 110.371 113.108 -2.737 RESID 206 (G): CA 44.915 44.915 44.372 0.543 RESID 208 (C): N 116.166 116.166 119.068 -2.902 RESID 208 (C): HA 4.685 4.685 4.695 -0.010 RESID 208 (C): CA 54.486 54.486 59.059 -4.573 RESID 208 (C): CB 40.730 40.730 27.683 13.047 RESID 209 (A): N 123.897 123.897 127.529 -3.632 RESID 209 (A): HA 4.120 4.120 4.523 -0.403 RESID 209 (A): CA 53.510 53.510 51.974 1.536 RESID 209 (A): CB 18.828 18.828 20.346 -1.518 RESID 210 (D): N 119.630 119.630 120.901 -1.271 RESID 210 (D): HA 4.710 4.710 4.446 0.264 RESID 210 (D): CA 53.293 53.293 54.199 -0.906 RESID 210 (D): CB 39.730 39.730 40.549 -0.819 RESID 211 (L): N 121.167 121.167 122.431 -1.264 RESID 211 (L): HA 4.102 4.102 4.170 -0.068 RESID 211 (L): CA 57.840 57.840 56.398 1.442 RESID 211 (L): CB 42.578 42.578 41.894 0.684 RESID 212 (Q): N 118.389 118.389 119.637 -1.248 RESID 212 (Q): HA 3.827 3.827 4.261 -0.434 RESID 212 (Q): CA 59.127 59.127 56.537 2.590 RESID 212 (Q): CB 28.569 28.569 28.803 -0.234 RESID 213 (S): N 114.847 114.847 115.692 -0.845 RESID 213 (S): HA 4.185 4.185 4.360 -0.175 RESID 213 (S): CA 56.081 56.081 58.977 -2.896 RESID 213 (S): CB 63.521 63.521 63.226 0.295 RESID 214 (A): N 125.343 125.343 124.749 0.594 RESID 214 (A): HA 4.254 4.254 4.286 -0.032 RESID 214 (A): CA 54.780 54.780 52.684 2.095 RESID 214 (A): CB 18.584 18.584 18.724 -0.140 RESID 215 (I): N 118.410 118.410 122.062 -3.652 RESID 215 (I): HA 3.705 3.705 3.839 -0.134 RESID 215 (I): CA 64.890 64.890 61.342 3.548 RESID 215 (I): CB 37.135 37.135 36.507 0.628 RESID 216 (N): N 121.431 121.431 120.946 0.485 RESID 216 (N): HA 4.585 4.585 4.538 0.047 RESID 216 (N): CA 55.280 55.280 53.872 1.408 RESID 216 (N): CB 36.702 36.702 38.378 -1.676 RESID 217 (A): N 122.377 122.377 122.787 -0.410 RESID 217 (A): HA 4.246 4.246 4.245 0.001 RESID 217 (A): CA 54.374 54.374 53.194 1.180 RESID 217 (A): CB 18.000 18.000 18.687 -0.687 RESID 218 (V): N 116.094 116.094 120.060 -3.966 RESID 218 (V): HA 3.981 3.981 3.966 0.015 RESID 218 (V): CA 64.440 64.440 63.239 1.201 RESID 218 (V): CB 32.200 32.200 31.254 0.946 RESID 219 (T): N 109.092 109.092 114.108 -5.016 RESID 219 (T): HA 4.146 4.146 4.232 -0.086 RESID 219 (T): CA 63.510 63.510 62.536 0.974 RESID 219 (T): CB 68.350 68.350 69.099 -0.749 RESID 220 (G): N 110.455 110.455 110.048 0.407 RESID 220 (G): CA 46.240 46.240 44.563 1.677 RESID 221 (G): N 108.204 108.204 108.078 0.126 RESID 221 (G): CA 43.540 43.540 44.851 -1.311 RESID 222 (P): HA 4.638 4.638 4.722 -0.084 RESID 222 (P): CA 62.390 62.390 61.737 0.653 RESID 222 (P): CB 33.000 33.000 32.344 0.656 RESID 223 (I): N 123.089 123.089 121.007 2.082 RESID 223 (I): HA 4.039 4.039 4.254 -0.215 RESID 223 (I): CA 59.690 59.690 60.274 -0.584 RESID 223 (I): CB 36.510 36.510 36.865 -0.355 RESID 224 (A): N 130.426 130.426 129.673 0.753 RESID 224 (A): HA 4.781 4.781 4.586 0.195 RESID 224 (A): CA 51.779 51.779 51.331 0.447 RESID 224 (A): CB 21.240 21.240 19.383 1.857 RESID 225 (F): N 117.863 117.863 120.480 -2.617 RESID 225 (F): HA 4.700 4.700 4.596 0.104 RESID 225 (F): CA 56.761 56.761 56.890 -0.129 RESID 225 (F): CB 41.967 41.967 40.095 1.872 RESID 226 (G): N 107.033 107.033 109.795 -2.762 RESID 226 (G): CA 44.486 44.486 44.911 -0.425 RESID 228 (D): N 117.058 117.058 120.428 -3.370 RESID 228 (D): HA 4.480 4.480 4.489 -0.009 RESID 228 (D): CA 54.210 54.210 54.094 0.116 RESID 228 (D): CB 40.380 40.380 41.053 -0.673 RESID 229 (G): N 108.171 108.171 109.892 -1.721 RESID 229 (G): CA 45.747 45.747 44.901 0.846 RESID 230 (A): N 123.375 123.375 124.505 -1.130 RESID 230 (A): HA 4.477 4.477 4.851 -0.374 RESID 230 (A): CA 52.924 52.924 51.984 0.939 RESID 230 (A): CB 20.128 20.128 19.145 0.984 RESID 231 (S): N 112.879 112.879 115.000 -2.121 RESID 231 (S): HA 4.697 4.697 4.847 -0.150 RESID 231 (S): CA 57.150 57.150 57.793 -0.643 RESID 231 (S): CB 64.767 64.767 64.471 0.296 RESID 232 (L): N 123.466 123.466 120.922 2.544 RESID 232 (L): HA 3.774 3.774 4.418 -0.644 RESID 232 (L): CA 54.247 54.247 53.750 0.497 RESID 232 (L): CB 42.020 42.020 41.398 0.622 RESID 233 (I): N 118.405 118.405 117.162 1.243 RESID 233 (I): HA 4.445 4.445 4.483 -0.038 RESID 233 (I): CA 59.967 59.967 59.775 0.192 RESID 233 (I): CB 36.666 36.666 37.669 -1.003 RESID 234 (P): HA 4.175 4.175 4.443 -0.268 RESID 234 (P): CA 66.400 66.400 64.416 1.984 RESID 234 (P): CB 31.590 31.590 31.847 -0.257 RESID 235 (A): N 117.839 117.839 121.983 -4.144 RESID 235 (A): HA 4.161 4.161 4.305 -0.144 RESID 235 (A): CA 54.320 54.320 52.303 2.017 RESID 235 (A): CB 18.644 18.644 18.531 0.113 RESID 236 (A): N 118.179 118.179 123.114 -4.935 RESID 236 (A): HA 4.047 4.047 4.190 -0.143 RESID 236 (A): CA 54.030 54.030 51.842 2.188 RESID 236 (A): CB 19.070 19.070 18.603 0.467 RESID 237 (Y): N 116.370 116.370 119.775 -3.405 RESID 237 (Y): HA 3.655 3.655 4.063 -0.408 RESID 237 (Y): CA 62.669 62.669 57.717 4.952 RESID 237 (Y): CB 36.626 36.626 38.179 -1.553 RESID 238 (E): N 117.717 117.717 120.601 -2.884 RESID 238 (E): HA 4.180 4.180 4.154 0.026 RESID 238 (E): CA 59.180 59.180 56.830 2.350 RESID 238 (E): CB 29.000 29.000 29.784 -0.784 RESID 239 (I): N 118.657 118.657 120.353 -1.696 RESID 239 (I): HA 3.542 3.542 3.869 -0.327 RESID 239 (I): CA 65.460 65.460 61.567 3.893 RESID 239 (I): CB 38.600 38.600 37.831 0.769 RESID 240 (L): N 119.111 119.111 121.904 -2.793 RESID 240 (L): HA 3.953 3.953 4.174 -0.221 RESID 240 (L): CA 57.730 57.730 55.787 1.943 RESID 240 (L): CB 41.790 41.790 40.671 1.119 RESID 241 (N): N 121.146 121.146 118.633 2.513 RESID 241 (N): HA 4.400 4.400 4.693 -0.293 RESID 241 (N): CA 56.200 56.200 54.122 2.078 RESID 241 (N): CB 36.750 36.750 38.311 -1.561 RESID 242 (R): N 120.168 120.168 120.712 -0.544 RESID 242 (R): HA 4.274 4.274 4.406 -0.132 RESID 242 (R): CA 59.280 59.280 56.628 2.652 RESID 242 (R): CB 31.240 31.240 30.278 0.962 RESID 243 (V): N 121.717 121.717 122.079 -0.362 RESID 243 (V): HA 3.365 3.365 3.811 -0.446 RESID 243 (V): CA 67.490 67.490 63.571 3.919 RESID 243 (V): CB 31.104 31.104 31.304 -0.200 RESID 244 (A): N 120.953 120.953 123.252 -2.299 RESID 244 (A): HA 3.797 3.797 4.130 -0.333 RESID 244 (A): CA 55.500 55.500 53.202 2.298 RESID 244 (A): CB 17.992 17.992 18.914 -0.922 RESID 245 (D): N 116.527 116.527 119.623 -3.096 RESID 245 (D): HA 4.364 4.364 4.388 -0.024 RESID 245 (D): CA 57.840 57.840 54.431 3.409 RESID 245 (D): CB 40.200 40.200 41.098 -0.898 RESID 246 (K): N 119.099 119.099 120.569 -1.470 RESID 246 (K): HA 4.098 4.098 4.264 -0.166 RESID 246 (K): CA 58.100 58.100 56.860 1.240 RESID 246 (K): CB 31.389 31.389 31.939 -0.550 RESID 247 (L): N 117.724 117.724 121.964 -4.240 RESID 247 (L): HA 3.932 3.932 4.244 -0.312 RESID 247 (L): CA 57.450 57.450 55.431 2.019 RESID 247 (L): CB 41.200 41.200 41.613 -0.413 RESID 248 (K): N 118.214 118.214 120.682 -2.468 RESID 248 (K): HA 3.912 3.912 4.045 -0.133 RESID 248 (K): CA 59.130 59.130 56.717 2.413 RESID 248 (K): CB 32.180 32.180 32.350 -0.170 RESID 249 (A): N 118.186 118.186 123.913 -5.727 RESID 249 (A): HA 4.288 4.288 4.237 0.051 RESID 249 (A): CA 52.800 52.800 52.174 0.626 RESID 249 (A): CB 18.728 18.728 18.962 -0.234 RESID 250 (C): N 116.796 116.796 119.805 -3.009 RESID 250 (C): HA 5.141 5.141 4.724 0.417 RESID 250 (C): CA 52.688 52.688 57.063 -4.375 RESID 250 (C): CB 41.797 41.797 27.883 13.914 RESID 251 (P): HA 4.375 4.375 4.431 -0.056 RESID 251 (P): CA 64.520 64.520 63.582 0.938 RESID 251 (P): CB 31.680 31.680 31.741 -0.061 RESID 252 (D): N 115.318 115.318 119.587 -4.269 RESID 252 (D): HA 4.776 4.776 4.320 0.456 RESID 252 (D): CA 54.470 54.470 53.554 0.916 RESID 252 (D): CB 40.969 40.969 40.857 0.112 RESID 253 (A): N 123.618 123.618 123.669 -0.051 RESID 253 (A): HA 4.262 4.262 4.552 -0.290 RESID 253 (A): CA 52.758 52.758 51.520 1.238 RESID 253 (A): CB 19.378 19.378 19.569 -0.191 RESID 254 (R): N 121.112 121.112 122.068 -0.956 RESID 254 (R): HA 5.067 5.067 4.922 0.145 RESID 254 (R): CA 54.238 54.238 55.127 -0.889 RESID 254 (R): CB 32.184 32.184 31.037 1.147 RESID 255 (V): N 114.641 114.641 123.352 -8.711 RESID 255 (V): HA 5.165 5.165 4.793 0.372 RESID 255 (V): CA 58.824 58.824 61.603 -2.779 RESID 255 (V): CB 35.870 35.870 32.693 3.177 RESID 256 (T): N 123.180 123.180 122.729 0.451 RESID 256 (T): HA 4.858 4.858 4.713 0.145 RESID 256 (T): CA 61.924 61.924 62.092 -0.168 RESID 256 (T): CB 70.417 70.417 69.243 1.174 RESID 257 (I): N 127.385 127.385 128.536 -1.151 RESID 257 (I): HA 4.530 4.530 4.464 0.066 RESID 257 (I): CA 58.711 58.711 60.318 -1.607 RESID 257 (I): CB 36.400 36.400 38.467 -2.067 RESID 258 (N): N 125.798 125.798 126.078 -0.280 RESID 258 (N): HA 5.490 5.490 5.149 0.341 RESID 258 (N): CA 51.600 51.600 52.047 -0.447 RESID 258 (N): CB 41.320 41.320 39.200 2.120 RESID 259 (G): N 109.882 109.882 110.719 -0.837 RESID 259 (G): CA 44.130 44.130 44.418 -0.288 RESID 260 (Y): N 118.593 118.593 120.084 -1.491 RESID 260 (Y): HA 5.542 5.542 5.038 0.504 RESID 260 (Y): CA 57.140 57.140 57.061 0.079 RESID 260 (Y): CB 44.718 44.718 40.931 3.787 RESID 261 (T): N 112.242 112.242 118.522 -6.280 RESID 261 (T): HA 4.328 4.328 4.410 -0.082 RESID 261 (T): CA 59.720 59.720 61.834 -2.114 RESID 261 (T): CB 71.480 71.480 69.722 1.758 RESID 262 (D): N 117.333 117.333 125.772 -8.439 RESID 262 (D): HA 4.711 4.711 4.426 0.285 RESID 262 (D): CA 54.083 54.083 54.728 -0.645 RESID 262 (D): CB 41.565 41.565 41.718 -0.153 RESID 263 (N): N 113.654 113.654 122.349 -8.695 RESID 263 (N): HA 4.784 4.784 4.800 -0.016 RESID 263 (N): CA 52.209 52.209 52.957 -0.748 RESID 263 (N): CB 38.150 38.150 38.593 -0.443 RESID 264 (T): N 114.460 114.460 114.805 -0.345 RESID 264 (T): HA 4.093 4.093 4.319 -0.226 RESID 264 (T): CA 63.363 63.363 61.853 1.510 RESID 264 (T): CB 69.800 69.800 69.210 0.590 RESID 265 (G): N 109.094 109.094 111.827 -2.733 RESID 265 (G): CA 44.469 44.469 45.223 -0.754 RESID 266 (S): N 114.686 114.686 115.463 -0.777 RESID 266 (S): HA 4.630 4.630 4.645 -0.015 RESID 266 (S): CA 57.020 57.020 57.745 -0.725 RESID 266 (S): CB 64.340 64.340 64.412 -0.072 RESID 268 (G): N 104.851 104.851 109.346 -4.495 RESID 268 (G): CA 46.240 46.240 44.942 1.298 RESID 269 (I): N 118.487 118.487 120.924 -2.437 RESID 269 (I): HA 4.216 4.216 4.278 -0.062 RESID 269 (I): CA 61.600 61.600 60.682 0.918 RESID 269 (I): CB 38.620 38.620 37.898 0.722 RESID 270 (N): N 120.261 120.261 119.512 0.749 RESID 270 (N): HA 4.542 4.542 4.594 -0.052 RESID 270 (N): CA 55.530 55.530 53.710 1.820 RESID 270 (N): CB 38.270 38.270 38.537 -0.267 RESID 271 (I): N 120.387 120.387 121.453 -1.066 RESID 271 (I): HA 3.594 3.594 4.113 -0.519 RESID 271 (I): CA 67.425 67.425 62.435 4.989 RESID 271 (I): CB 35.160 35.160 36.374 -1.214 RESID 272 (P): HA 4.455 4.455 4.235 0.220 RESID 272 (P): CA 65.930 65.930 64.739 1.191 RESID 272 (P): CB 30.300 30.300 31.488 -1.188 RESID 273 (L): N 119.501 119.501 120.813 -1.312 RESID 273 (L): HA 4.178 4.178 4.268 -0.090 RESID 273 (L): CA 58.310 58.310 56.215 2.095 RESID 273 (L): CB 42.370 42.370 41.643 0.727 RESID 274 (S): N 115.306 115.306 116.855 -1.549 RESID 274 (S): HA 3.759 3.759 4.161 -0.402 RESID 274 (S): CA 62.066 62.066 59.045 3.021 RESID 275 (A): N 127.532 127.532 125.953 1.579 RESID 275 (A): HA 3.858 3.858 4.109 -0.251 RESID 275 (A): CA 54.780 54.780 53.072 1.708 RESID 275 (A): CB 17.477 17.477 18.400 -0.923 RESID 276 (Q): N 120.144 120.144 118.884 1.260 RESID 276 (Q): HA 4.072 4.072 4.200 -0.128 RESID 276 (Q): CA 58.534 58.534 56.883 1.651 RESID 276 (Q): CB 27.601 27.601 28.552 -0.951 RESID 277 (R): N 118.459 118.459 120.820 -2.361 RESID 277 (R): HA 3.854 3.854 4.168 -0.314 RESID 277 (R): CA 60.070 60.070 56.982 3.088 RESID 277 (R): CB 28.708 28.708 29.451 -0.743 RESID 278 (A): N 119.120 119.120 124.134 -5.014 RESID 278 (A): HA 3.986 3.986 4.190 -0.204 RESID 278 (A): CA 55.013 55.013 53.692 1.321 RESID 278 (A): CB 18.092 18.092 18.597 -0.505 RESID 279 (K): N 119.187 119.187 120.224 -1.037 RESID 279 (K): HA 3.962 3.962 4.264 -0.302 RESID 279 (K): CA 59.201 59.201 57.712 1.489 RESID 279 (K): CB 32.410 32.410 32.199 0.211 RESID 280 (I): N 118.993 118.993 121.481 -2.488 RESID 280 (I): HA 3.961 3.961 3.942 0.019 RESID 280 (I): CA 65.018 65.018 62.680 2.338 RESID 280 (I): CB 38.270 38.270 37.913 0.357 RESID 281 (V): N 119.358 119.358 122.139 -2.781 RESID 281 (V): HA 3.618 3.618 3.798 -0.180 RESID 281 (V): CA 66.677 66.677 63.133 3.543 RESID 281 (V): CB 31.316 31.316 31.623 -0.307 RESID 282 (A): N 123.408 123.408 124.136 -0.728 RESID 282 (A): HA 3.852 3.852 4.077 -0.225 RESID 282 (A): CA 56.070 56.070 53.701 2.369 RESID 282 (A): CB 19.535 19.535 18.639 0.896 RESID 283 (D): N 116.302 116.302 119.121 -2.819 RESID 283 (D): HA 4.278 4.278 4.456 -0.178 RESID 283 (D): CA 57.020 57.020 54.482 2.538 RESID 283 (D): CB 39.683 39.683 40.986 -1.302 RESID 284 (Y): N 122.837 122.837 121.029 1.808 RESID 284 (Y): HA 4.175 4.175 4.356 -0.181 RESID 284 (Y): CA 62.410 62.410 58.446 3.964 RESID 284 (Y): CB 38.390 38.390 38.552 -0.162 RESID 285 (L): N 117.871 117.871 120.210 -2.339 RESID 285 (L): HA 3.825 3.825 4.262 -0.437 RESID 285 (L): CA 58.334 58.334 55.099 3.235 RESID 285 (L): CB 41.080 41.080 41.862 -0.782 RESID 286 (V): N 121.020 121.020 119.565 1.455 RESID 286 (V): HA 4.365 4.365 3.938 0.427 RESID 286 (V): CA 65.290 65.290 62.231 3.059 RESID 286 (V): CB 31.830 31.830 31.821 0.009 RESID 287 (A): N 125.605 125.605 123.398 2.207 RESID 287 (A): HA 4.097 4.097 4.146 -0.049 RESID 287 (A): CA 54.656 54.656 53.366 1.290 RESID 287 (A): CB 16.985 16.985 18.599 -1.614 RESID 288 (R): N 114.868 114.868 119.804 -4.936 RESID 288 (R): HA 4.187 4.187 4.248 -0.061 RESID 288 (R): CA 53.510 53.510 54.626 -1.116 RESID 288 (R): CB 28.900 28.900 29.906 -1.006 RESID 289 (G): N 105.902 105.902 107.834 -1.932 RESID 289 (G): CA 45.170 45.170 44.510 0.660 RESID 290 (V): N 123.863 123.863 121.470 2.393 RESID 290 (V): HA 3.670 3.670 4.136 -0.466 RESID 290 (V): CA 62.978 62.978 61.652 1.326 RESID 290 (V): CB 31.240 31.240 32.142 -0.902 RESID 291 (A): N 130.779 130.779 130.920 -0.141 RESID 291 (A): HA 4.113 4.113 4.486 -0.373 RESID 291 (A): CA 52.807 52.807 51.635 1.172 RESID 291 (A): CB 18.490 18.490 19.216 -0.726 RESID 292 (G): N 112.046 112.046 110.754 1.292 RESID 292 (G): CA 47.561 47.561 45.110 2.451 RESID 293 (D): N 115.754 115.754 119.830 -4.076 RESID 293 (D): HA 4.658 4.658 4.487 0.171 RESID 293 (D): CA 54.210 54.210 54.288 -0.078 RESID 293 (D): CB 38.751 38.751 40.865 -2.114 RESID 294 (H): N 117.998 117.998 117.945 0.053 RESID 294 (H): HA 4.639 4.639 4.760 -0.121 RESID 294 (H): CA 55.295 55.295 55.575 -0.280 RESID 294 (H): CB 28.190 28.190 29.641 -1.451 RESID 295 (I): N 118.649 118.649 122.280 -3.631 RESID 295 (I): HA 4.813 4.813 4.538 0.275 RESID 295 (I): CA 60.300 60.300 60.559 -0.259 RESID 295 (I): CB 41.260 41.260 38.621 2.639 RESID 296 (A): N 130.487 130.487 129.772 0.715 RESID 296 (A): HA 4.886 4.886 4.735 0.151 RESID 296 (A): CA 50.340 50.340 51.237 -0.897 RESID 296 (A): CB 21.650 21.650 19.793 1.857 RESID 297 (T): N 113.543 113.543 116.902 -3.359 RESID 297 (T): HA 5.045 5.045 4.894 0.151 RESID 297 (T): CA 60.060 60.060 61.686 -1.626 RESID 297 (T): CB 70.543 70.543 69.703 0.841 RESID 298 (V): N 124.654 124.654 124.641 0.013 RESID 298 (V): HA 4.196 4.196 4.324 -0.128 RESID 298 (V): CA 61.710 61.710 61.712 -0.002 RESID 298 (V): CB 35.340 35.340 34.242 1.098 RESID 299 (G): N 113.806 113.806 114.251 -0.445 RESID 299 (G): CA 45.590 45.590 44.610 0.980 RESID 300 (L): N 125.413 125.413 123.716 1.697 RESID 300 (L): HA 4.329 4.329 4.548 -0.219 RESID 300 (L): CA 54.210 54.210 55.017 -0.807 RESID 300 (L): CB 41.790 41.790 42.056 -0.266 RESID 301 (G): N 108.917 108.917 110.145 -1.228 RESID 301 (G): CA 46.197 46.197 45.182 1.015 RESID 302 (S): N 120.406 120.406 117.250 3.156 RESID 302 (S): HA 4.658 4.658 4.988 -0.330 RESID 302 (S): CA 58.025 58.025 58.117 -0.092 RESID 302 (S): CB 64.348 64.348 63.467 0.881 RESID 303 (V): N 118.119 118.119 121.277 -3.158 RESID 303 (V): HA 4.132 4.132 4.327 -0.195 RESID 303 (V): CA 61.480 61.480 63.121 -1.641 RESID 303 (V): CB 32.500 32.500 31.774 0.726 RESID 304 (N): N 114.780 114.780 121.840 -7.060 RESID 304 (N): HA 4.350 4.350 5.105 -0.755 RESID 304 (N): CA 53.230 53.230 52.026 1.204 RESID 304 (N): CB 38.390 38.390 39.311 -0.921 RESID 305 (P): HA 4.336 4.336 4.893 -0.557 RESID 305 (P): CA 63.910 63.910 62.643 1.267 RESID 305 (P): CB 30.701 30.701 32.929 -2.228 RESID 306 (I): N 116.453 116.453 117.007 -0.554 RESID 306 (I): HA 4.256 4.256 4.408 -0.152 RESID 306 (I): CA 60.890 60.890 61.053 -0.163 RESID 306 (I): CB 39.000 39.000 38.176 0.824 RESID 307 (A): N 127.341 127.341 123.376 3.965 RESID 307 (A): HA 4.542 4.542 4.622 -0.080 RESID 307 (A): CA 49.907 49.907 51.253 -1.346 RESID 307 (A): CB 23.023 23.023 19.877 3.146 RESID 308 (S): HA 4.251 4.251 4.617 -0.366 RESID 308 (S): CA 57.980 57.980 57.546 0.434 RESID 308 (S): CB 63.478 63.478 63.870 -0.392 RESID 309 (N): N 123.646 123.646 123.208 0.438 RESID 309 (N): HA 4.784 4.784 4.748 0.036 RESID 309 (N): CA 54.492 54.492 53.068 1.424 RESID 309 (N): CB 39.560 39.560 38.600 0.960 RESID 310 (A): N 122.194 122.194 123.188 -0.994 RESID 310 (A): HA 4.245 4.245 4.486 -0.241 RESID 310 (A): CA 53.563 53.563 52.274 1.289 RESID 310 (A): CB 19.267 19.267 18.880 0.387 RESID 311 (T): N 105.411 105.411 111.545 -6.134 RESID 311 (T): HA 5.040 5.040 4.564 0.476 RESID 311 (T): CA 57.064 57.064 59.157 -2.093 RESID 311 (T): CB 69.800 69.800 70.899 -1.099 RESID 312 (P): HA 4.142 4.142 4.285 -0.143 RESID 312 (P): CA 65.230 65.230 64.103 1.127 RESID 312 (P): CB 31.320 31.320 32.023 -0.703 RESID 313 (E): N 118.377 118.377 119.478 -1.101 RESID 313 (E): HA 4.066 4.066 4.243 -0.177 RESID 313 (E): CA 59.720 59.720 57.688 2.032 RESID 313 (E): CB 28.430 28.430 28.730 -0.299 RESID 314 (G): N 111.905 111.905 110.101 1.804 RESID 314 (G): CA 46.818 46.818 44.892 1.926 RESID 315 (R): N 119.012 119.012 120.658 -1.646 RESID 315 (R): HA 4.048 4.048 4.260 -0.212 RESID 315 (R): CA 60.601 60.601 56.084 4.517 RESID 315 (R): CB 30.600 30.600 30.419 0.181 RESID 316 (A): N 116.527 116.527 124.178 -7.651 RESID 316 (A): HA 3.950 3.950 4.156 -0.206 RESID 316 (A): CA 54.564 54.564 53.008 1.556 RESID 316 (A): CB 17.895 17.895 18.758 -0.863 RESID 317 (K): N 117.255 117.255 119.846 -2.591 RESID 317 (K): HA 4.038 4.038 4.207 -0.169 RESID 317 (K): CA 57.621 57.621 56.159 1.462 RESID 317 (K): CB 32.510 32.510 32.481 0.029 RESID 318 (N): N 114.158 114.158 118.880 -4.722 RESID 318 (N): HA 4.566 4.566 4.585 -0.019 RESID 318 (N): CA 54.640 54.640 53.220 1.420 RESID 318 (N): CB 37.809 37.809 38.407 -0.598 RESID 319 (R): N 118.146 118.146 122.721 -4.575 RESID 319 (R): HA 4.210 4.210 4.384 -0.174 RESID 319 (R): CA 56.000 56.000 55.685 0.314 RESID 319 (R): CB 29.168 29.168 29.935 -0.767 RESID 320 (R): N 121.512 121.512 123.644 -2.132 RESID 320 (R): HA 5.519 5.519 5.131 0.388 RESID 320 (R): CA 54.560 54.560 55.135 -0.575 RESID 320 (R): CB 32.000 32.000 31.626 0.374 RESID 321 (V): N 116.321 116.321 121.915 -5.594 RESID 321 (V): HA 5.637 5.637 4.784 0.853 RESID 321 (V): CA 59.400 59.400 61.687 -2.287 RESID 321 (V): CB 36.540 36.540 34.020 2.520 RESID 322 (E): N 123.621 123.621 124.017 -0.396 RESID 322 (E): HA 5.040 5.040 4.876 0.164 RESID 322 (E): CA 54.600 54.600 56.334 -1.734 RESID 322 (E): CB 33.174 33.174 31.561 1.613 RESID 323 (I): N 121.679 121.679 123.532 -1.853 RESID 323 (I): HA 4.466 4.466 4.660 -0.194 RESID 323 (I): CA 61.390 61.390 60.371 1.019 RESID 323 (I): CB 38.970 38.970 38.766 0.204 RESID 324 (V): N 130.199 130.199 127.327 2.872 RESID 324 (V): HA 4.719 4.719 4.567 0.152 RESID 324 (V): CA 61.240 61.240 61.527 -0.287 RESID 324 (V): CB 34.700 34.700 34.402 0.298 RESID 325 (V): N 126.689 126.689 127.053 -0.364 RESID 325 (V): HA 4.303 4.303 4.491 -0.188 RESID 325 (V): CA 61.926 61.926 62.008 -0.082 RESID 325 (V): CB 32.650 32.650 31.679 0.971 N HA C CA CB H RESID 198 (A): 1.060 ----- ----- -0.279 -1.022 ----- RESID 200 (P): ----- -0.006 ----- 0.210 -0.462 ----- RESID 201 (G): -3.020 ----- ----- -0.167 ----- ----- RESID 203 (P): ----- -0.411 ----- -0.017 -0.139 ----- RESID 204 (A): 0.115 -0.629 ----- 0.423 0.460 ----- RESID 205 (S): -2.557 -0.596 ----- -0.789 0.034 ----- RESID 206 (G): -2.737 ----- ----- 0.543 ----- ----- RESID 208 (C): -2.902 -0.010 ----- -4.573 13.047 ----- RESID 209 (A): -3.632 -0.403 ----- 1.536 -1.518 ----- RESID 210 (D): -1.271 0.264 ----- -0.906 -0.819 ----- RESID 211 (L): -1.264 -0.068 ----- 1.442 0.684 ----- RESID 212 (Q): -1.248 -0.434 ----- 2.590 -0.234 ----- RESID 213 (S): -0.845 -0.175 ----- -2.896 0.295 ----- RESID 214 (A): 0.594 -0.032 ----- 2.095 -0.140 ----- RESID 215 (I): -3.652 -0.134 ----- 3.548 0.628 ----- RESID 216 (N): 0.485 0.047 ----- 1.408 -1.676 ----- RESID 217 (A): -0.410 0.001 ----- 1.180 -0.687 ----- RESID 218 (V): -3.966 0.015 ----- 1.201 0.946 ----- RESID 219 (T): -5.016 -0.086 ----- 0.974 -0.749 ----- RESID 220 (G): 0.407 ----- ----- 1.677 ----- ----- RESID 221 (G): 0.126 ----- ----- -1.311 ----- ----- RESID 222 (P): ----- -0.084 ----- 0.653 0.656 ----- RESID 223 (I): 2.082 -0.215 ----- -0.584 -0.355 ----- RESID 224 (A): 0.753 0.195 ----- 0.447 1.857 ----- RESID 225 (F): -2.617 0.104 ----- -0.129 1.872 ----- RESID 226 (G): -2.762 ----- ----- -0.425 ----- ----- RESID 228 (D): -3.370 -0.009 ----- 0.116 -0.673 ----- RESID 229 (G): -1.721 ----- ----- 0.846 ----- ----- RESID 230 (A): -1.130 -0.374 ----- 0.939 0.984 ----- RESID 231 (S): -2.121 -0.150 ----- -0.643 0.296 ----- RESID 232 (L): 2.544 -0.644 ----- 0.497 0.622 ----- RESID 233 (I): 1.243 -0.038 ----- 0.192 -1.003 ----- RESID 234 (P): ----- -0.268 ----- 1.984 -0.257 ----- RESID 235 (A): -4.144 -0.144 ----- 2.017 0.113 ----- RESID 236 (A): -4.935 -0.143 ----- 2.188 0.467 ----- RESID 237 (Y): -3.405 -0.408 ----- 4.952 -1.553 ----- RESID 238 (E): -2.884 0.026 ----- 2.350 -0.784 ----- RESID 239 (I): -1.696 -0.327 ----- 3.893 0.769 ----- RESID 240 (L): -2.793 -0.221 ----- 1.943 1.119 ----- RESID 241 (N): 2.513 -0.293 ----- 2.078 -1.561 ----- RESID 242 (R): -0.544 -0.132 ----- 2.652 0.962 ----- RESID 243 (V): -0.362 -0.446 ----- 3.919 -0.200 ----- RESID 244 (A): -2.299 -0.333 ----- 2.298 -0.922 ----- RESID 245 (D): -3.096 -0.024 ----- 3.409 -0.898 ----- RESID 246 (K): -1.470 -0.166 ----- 1.240 -0.550 ----- RESID 247 (L): -4.240 -0.312 ----- 2.019 -0.413 ----- RESID 248 (K): -2.468 -0.133 ----- 2.413 -0.170 ----- RESID 249 (A): -5.727 0.051 ----- 0.626 -0.234 ----- RESID 250 (C): -3.009 0.417 ----- -4.375 13.914 ----- RESID 251 (P): ----- -0.056 ----- 0.938 -0.061 ----- RESID 252 (D): -4.269 0.456 ----- 0.916 0.112 ----- RESID 253 (A): -0.051 -0.290 ----- 1.238 -0.191 ----- RESID 254 (R): -0.956 0.145 ----- -0.889 1.147 ----- RESID 255 (V): -8.711 0.372 ----- -2.779 3.177 ----- RESID 256 (T): 0.451 0.145 ----- -0.168 1.174 ----- RESID 257 (I): -1.151 0.066 ----- -1.607 -2.067 ----- RESID 258 (N): -0.280 0.341 ----- -0.447 2.120 ----- RESID 259 (G): -0.837 ----- ----- -0.288 ----- ----- RESID 260 (Y): -1.491 0.504 ----- 0.079 3.787 ----- RESID 261 (T): -6.280 -0.082 ----- -2.114 1.758 ----- RESID 262 (D): -8.439 0.285 ----- -0.645 -0.153 ----- RESID 263 (N): -8.695 -0.016 ----- -0.748 -0.443 ----- RESID 264 (T): -0.345 -0.226 ----- 1.510 0.590 ----- RESID 265 (G): -2.733 ----- ----- -0.754 ----- ----- RESID 266 (S): -0.777 -0.015 ----- -0.725 -0.072 ----- RESID 268 (G): -4.495 ----- ----- 1.298 ----- ----- RESID 269 (I): -2.437 -0.062 ----- 0.918 0.722 ----- RESID 270 (N): 0.749 -0.052 ----- 1.820 -0.267 ----- RESID 271 (I): -1.066 -0.519 ----- 4.989 -1.214 ----- RESID 272 (P): ----- 0.220 ----- 1.191 -1.188 ----- RESID 273 (L): -1.312 -0.090 ----- 2.095 0.727 ----- RESID 274 (S): -1.549 -0.402 ----- 3.021 ----- ----- RESID 275 (A): 1.579 -0.251 ----- 1.708 -0.923 ----- RESID 276 (Q): 1.260 -0.128 ----- 1.651 -0.951 ----- RESID 277 (R): -2.361 -0.314 ----- 3.088 -0.743 ----- RESID 278 (A): -5.014 -0.204 ----- 1.321 -0.505 ----- RESID 279 (K): -1.037 -0.302 ----- 1.489 0.211 ----- RESID 280 (I): -2.488 0.019 ----- 2.338 0.357 ----- RESID 281 (V): -2.781 -0.180 ----- 3.543 -0.307 ----- RESID 282 (A): -0.728 -0.225 ----- 2.369 0.896 ----- RESID 283 (D): -2.819 -0.178 ----- 2.538 -1.302 ----- RESID 284 (Y): 1.808 -0.181 ----- 3.964 -0.162 ----- RESID 285 (L): -2.339 -0.437 ----- 3.235 -0.782 ----- RESID 286 (V): 1.455 0.427 ----- 3.059 0.009 ----- RESID 287 (A): 2.207 -0.049 ----- 1.290 -1.614 ----- RESID 288 (R): -4.936 -0.061 ----- -1.116 -1.006 ----- RESID 289 (G): -1.932 ----- ----- 0.660 ----- ----- RESID 290 (V): 2.393 -0.466 ----- 1.326 -0.902 ----- RESID 291 (A): -0.141 -0.373 ----- 1.172 -0.726 ----- RESID 292 (G): 1.292 ----- ----- 2.451 ----- ----- RESID 293 (D): -4.076 0.171 ----- -0.078 -2.114 ----- RESID 294 (H): 0.053 -0.121 ----- -0.280 -1.451 ----- RESID 295 (I): -3.631 0.275 ----- -0.259 2.639 ----- RESID 296 (A): 0.715 0.151 ----- -0.897 1.857 ----- RESID 297 (T): -3.359 0.151 ----- -1.626 0.841 ----- RESID 298 (V): 0.013 -0.128 ----- -0.002 1.098 ----- RESID 299 (G): -0.445 ----- ----- 0.980 ----- ----- RESID 300 (L): 1.697 -0.219 ----- -0.807 -0.266 ----- RESID 301 (G): -1.228 ----- ----- 1.015 ----- ----- RESID 302 (S): 3.156 -0.330 ----- -0.092 0.881 ----- RESID 303 (V): -3.158 -0.195 ----- -1.641 0.726 ----- RESID 304 (N): -7.060 -0.755 ----- 1.204 -0.921 ----- RESID 305 (P): ----- -0.557 ----- 1.267 -2.228 ----- RESID 306 (I): -0.554 -0.152 ----- -0.163 0.824 ----- RESID 307 (A): 3.965 -0.080 ----- -1.346 3.146 ----- RESID 308 (S): ----- -0.366 ----- 0.434 -0.392 ----- RESID 309 (N): 0.438 0.036 ----- 1.424 0.960 ----- RESID 310 (A): -0.994 -0.241 ----- 1.289 0.387 ----- RESID 311 (T): -6.134 0.476 ----- -2.093 -1.099 ----- RESID 312 (P): ----- -0.143 ----- 1.127 -0.703 ----- RESID 313 (E): -1.101 -0.177 ----- 2.032 -0.299 ----- RESID 314 (G): 1.804 ----- ----- 1.926 ----- ----- RESID 315 (R): -1.646 -0.212 ----- 4.517 0.181 ----- RESID 316 (A): -7.651 -0.206 ----- 1.556 -0.863 ----- RESID 317 (K): -2.591 -0.169 ----- 1.462 0.029 ----- RESID 318 (N): -4.722 -0.019 ----- 1.420 -0.598 ----- RESID 319 (R): -4.575 -0.174 ----- 0.314 -0.767 ----- RESID 320 (R): -2.132 0.388 ----- -0.575 0.374 ----- RESID 321 (V): -5.594 0.853 ----- -2.287 2.520 ----- RESID 322 (E): -0.396 0.164 ----- -1.734 1.613 ----- RESID 323 (I): -1.853 -0.194 ----- 1.019 0.204 ----- RESID 324 (V): 2.872 0.152 ----- -0.287 0.298 ----- RESID 325 (V): -0.364 -0.188 ----- -0.082 0.971 ----- DATA CS_STAT_INFO N RMS: 3.086 ppm Count: 114 Average Difference: 1.712 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 135 Average Difference: 0.077 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.893 ppm Count: 124 Average Difference: -0.794 +/- 1.726 ppm DATA CS_STAT_INFO CB RMS: 2.145 ppm Count: 109 Average Difference: -0.287 +/- 2.136 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.448 -0.071 RESID 197 (Q): CA 55.439 55.439 54.791 0.648 RESID 197 (Q): CB 29.761 29.761 29.742 0.019 RESID 198 (A): N 127.887 127.887 125.279 2.608 RESID 198 (A): CA 50.344 50.344 50.894 -0.550 RESID 198 (A): CB 17.659 17.659 18.450 -0.791 RESID 200 (P): HA 4.432 4.432 4.232 0.200 RESID 200 (P): CA 63.102 63.102 63.692 -0.590 RESID 200 (P): CB 32.036 32.036 31.878 0.157 RESID 201 (G): N 108.979 108.979 111.769 -2.790 RESID 201 (G): CA 44.250 44.250 44.373 -0.123 RESID 203 (P): HA 4.416 4.416 4.711 -0.295 RESID 203 (P): CA 62.677 62.677 62.941 -0.264 RESID 203 (P): CB 31.706 31.706 32.036 -0.330 RESID 204 (A): N 124.349 124.349 125.059 -0.710 RESID 204 (A): HA 4.306 4.306 4.514 -0.208 RESID 204 (A): CA 52.248 52.248 51.537 0.711 RESID 204 (A): CB 19.019 19.019 19.629 -0.610 RESID 205 (S): N 114.233 114.233 116.303 -2.070 RESID 205 (S): HA 4.499 4.499 4.451 0.048 RESID 205 (S): CA 57.731 57.731 57.815 -0.084 RESID 205 (S): CB 64.400 64.400 63.622 0.778 RESID 206 (G): N 110.371 110.371 110.677 -0.306 RESID 206 (G): CA 44.915 44.915 44.751 0.164 RESID 208 (C): N 116.166 116.166 120.369 -4.203 RESID 208 (C): HA 4.685 4.685 4.706 -0.021 RESID 208 (C): CA 54.486 54.486 58.303 -3.817 RESID 208 (C): CB 40.730 40.730 27.452 13.278 RESID 209 (A): N 123.897 123.897 127.380 -3.483 RESID 209 (A): HA 4.120 4.120 4.487 -0.367 RESID 209 (A): CA 53.510 53.510 51.823 1.687 RESID 209 (A): CB 18.828 18.828 19.963 -1.135 RESID 210 (D): N 119.630 119.630 119.167 0.463 RESID 210 (D): HA 4.710 4.710 4.427 0.283 RESID 210 (D): CA 53.293 53.293 54.267 -0.974 RESID 210 (D): CB 39.730 39.730 40.508 -0.778 RESID 211 (L): N 121.167 121.167 122.061 -0.894 RESID 211 (L): HA 4.102 4.102 4.137 -0.035 RESID 211 (L): CA 57.840 57.840 56.233 1.607 RESID 211 (L): CB 42.578 42.578 41.585 0.993 RESID 212 (Q): N 118.389 118.389 120.032 -1.643 RESID 212 (Q): HA 3.827 3.827 4.088 -0.261 RESID 212 (Q): CA 59.127 59.127 57.100 2.027 RESID 212 (Q): CB 28.569 28.569 28.874 -0.305 RESID 213 (S): N 114.847 114.847 115.650 -0.803 RESID 213 (S): HA 4.185 4.185 4.391 -0.206 RESID 213 (S): CA 56.081 56.081 59.638 -3.557 RESID 213 (S): CB 63.521 63.521 63.047 0.474 RESID 214 (A): N 125.343 125.343 124.295 1.048 RESID 214 (A): HA 4.254 4.254 4.379 -0.125 RESID 214 (A): CA 54.780 54.780 52.278 2.502 RESID 214 (A): CB 18.584 18.584 18.896 -0.312 RESID 215 (I): N 118.410 118.410 121.591 -3.181 RESID 215 (I): HA 3.705 3.705 3.876 -0.171 RESID 215 (I): CA 64.890 64.890 61.117 3.773 RESID 215 (I): CB 37.135 37.135 36.986 0.149 RESID 216 (N): N 121.431 121.431 121.198 0.233 RESID 216 (N): HA 4.585 4.585 4.633 -0.048 RESID 216 (N): CA 55.280 55.280 53.524 1.756 RESID 216 (N): CB 36.702 36.702 38.033 -1.331 RESID 217 (A): N 122.377 122.377 122.606 -0.229 RESID 217 (A): HA 4.246 4.246 4.285 -0.039 RESID 217 (A): CA 54.374 54.374 52.700 1.674 RESID 217 (A): CB 18.000 18.000 18.581 -0.581 RESID 218 (V): N 116.094 116.094 120.358 -4.264 RESID 218 (V): HA 3.981 3.981 4.035 -0.054 RESID 218 (V): CA 64.440 64.440 62.765 1.675 RESID 218 (V): CB 32.200 32.200 31.436 0.764 RESID 219 (T): N 109.092 109.092 113.879 -4.787 RESID 219 (T): HA 4.146 4.146 4.297 -0.151 RESID 219 (T): CA 63.510 63.510 62.644 0.866 RESID 219 (T): CB 68.350 68.350 69.144 -0.794 RESID 220 (G): N 110.455 110.455 110.490 -0.035 RESID 220 (G): CA 46.240 46.240 44.684 1.556 RESID 221 (G): N 108.204 108.204 107.778 0.426 RESID 221 (G): CA 43.540 43.540 44.665 -1.125 RESID 222 (P): HA 4.638 4.638 4.695 -0.057 RESID 222 (P): CA 62.390 62.390 62.052 0.338 RESID 222 (P): CB 33.000 33.000 32.575 0.425 RESID 223 (I): N 123.089 123.089 121.149 1.940 RESID 223 (I): HA 4.039 4.039 4.325 -0.286 RESID 223 (I): CA 59.690 59.690 60.590 -0.900 RESID 223 (I): CB 36.510 36.510 36.995 -0.485 RESID 224 (A): N 130.426 130.426 129.098 1.328 RESID 224 (A): HA 4.781 4.781 4.756 0.025 RESID 224 (A): CA 51.779 51.779 51.257 0.522 RESID 224 (A): CB 21.240 21.240 19.539 1.701 RESID 225 (F): N 117.863 117.863 120.137 -2.274 RESID 225 (F): HA 4.700 4.700 4.790 -0.090 RESID 225 (F): CA 56.761 56.761 56.804 -0.043 RESID 225 (F): CB 41.967 41.967 40.612 1.355 RESID 226 (G): N 107.033 107.033 112.024 -4.991 RESID 226 (G): CA 44.486 44.486 44.610 -0.124 RESID 228 (D): N 117.058 117.058 120.338 -3.280 RESID 228 (D): HA 4.480 4.480 4.552 -0.072 RESID 228 (D): CA 54.210 54.210 55.498 -1.288 RESID 228 (D): CB 40.380 40.380 41.230 -0.850 RESID 229 (G): N 108.171 108.171 108.151 0.020 RESID 229 (G): CA 45.747 45.747 44.632 1.115 RESID 230 (A): N 123.375 123.375 124.075 -0.700 RESID 230 (A): HA 4.477 4.477 4.246 0.231 RESID 230 (A): CA 52.924 52.924 52.815 0.109 RESID 230 (A): CB 20.128 20.128 18.494 1.634 RESID 231 (S): N 112.879 112.879 114.959 -2.080 RESID 231 (S): HA 4.697 4.697 4.511 0.186 RESID 231 (S): CA 57.150 57.150 57.844 -0.694 RESID 231 (S): CB 64.767 64.767 63.796 0.971 RESID 232 (L): N 123.466 123.466 121.581 1.885 RESID 232 (L): HA 3.774 3.774 4.243 -0.469 RESID 232 (L): CA 54.247 54.247 54.343 -0.096 RESID 232 (L): CB 42.020 42.020 41.458 0.562 RESID 233 (I): N 118.405 118.405 118.675 -0.270 RESID 233 (I): HA 4.445 4.445 4.674 -0.229 RESID 233 (I): CA 59.967 59.967 59.620 0.347 RESID 233 (I): CB 36.666 36.666 37.842 -1.176 RESID 234 (P): HA 4.175 4.175 4.366 -0.191 RESID 234 (P): CA 66.400 66.400 64.360 2.040 RESID 234 (P): CB 31.590 31.590 31.723 -0.133 RESID 235 (A): N 117.839 117.839 121.853 -4.014 RESID 235 (A): HA 4.161 4.161 4.182 -0.021 RESID 235 (A): CA 54.320 54.320 52.083 2.237 RESID 235 (A): CB 18.644 18.644 18.382 0.262 RESID 236 (A): N 118.179 118.179 122.170 -3.991 RESID 236 (A): HA 4.047 4.047 3.964 0.083 RESID 236 (A): CA 54.030 54.030 51.958 2.072 RESID 236 (A): CB 19.070 19.070 18.290 0.780 RESID 237 (Y): N 116.370 116.370 119.940 -3.570 RESID 237 (Y): HA 3.655 3.655 4.084 -0.429 RESID 237 (Y): CA 62.669 62.669 57.582 5.087 RESID 237 (Y): CB 36.626 36.626 38.099 -1.473 RESID 238 (E): N 117.717 117.717 120.303 -2.586 RESID 238 (E): HA 4.180 4.180 4.175 0.005 RESID 238 (E): CA 59.180 59.180 56.847 2.333 RESID 238 (E): CB 29.000 29.000 29.754 -0.754 RESID 239 (I): N 118.657 118.657 119.976 -1.319 RESID 239 (I): HA 3.542 3.542 4.010 -0.468 RESID 239 (I): CA 65.460 65.460 61.389 4.071 RESID 239 (I): CB 38.600 38.600 37.977 0.623 RESID 240 (L): N 119.111 119.111 122.209 -3.098 RESID 240 (L): HA 3.953 3.953 4.205 -0.252 RESID 240 (L): CA 57.730 57.730 55.459 2.271 RESID 240 (L): CB 41.790 41.790 41.404 0.386 RESID 241 (N): N 121.146 121.146 118.500 2.646 RESID 241 (N): HA 4.400 4.400 4.705 -0.305 RESID 241 (N): CA 56.200 56.200 54.020 2.179 RESID 241 (N): CB 36.750 36.750 38.243 -1.493 RESID 242 (R): N 120.168 120.168 120.759 -0.591 RESID 242 (R): HA 4.274 4.274 4.432 -0.158 RESID 242 (R): CA 59.280 59.280 56.472 2.808 RESID 242 (R): CB 31.240 31.240 29.951 1.289 RESID 243 (V): N 121.717 121.717 122.200 -0.483 RESID 243 (V): HA 3.365 3.365 3.858 -0.493 RESID 243 (V): CA 67.490 67.490 63.601 3.889 RESID 243 (V): CB 31.104 31.104 31.563 -0.459 RESID 244 (A): N 120.953 120.953 122.855 -1.902 RESID 244 (A): HA 3.797 3.797 4.130 -0.333 RESID 244 (A): CA 55.500 55.500 53.079 2.421 RESID 244 (A): CB 17.992 17.992 18.683 -0.691 RESID 245 (D): N 116.527 116.527 120.503 -3.976 RESID 245 (D): HA 4.364 4.364 4.452 -0.088 RESID 245 (D): CA 57.840 57.840 54.325 3.515 RESID 245 (D): CB 40.200 40.200 41.089 -0.889 RESID 246 (K): N 119.099 119.099 120.636 -1.537 RESID 246 (K): HA 4.098 4.098 4.293 -0.195 RESID 246 (K): CA 58.100 58.100 56.151 1.949 RESID 246 (K): CB 31.389 31.389 32.252 -0.863 RESID 247 (L): N 117.724 117.724 122.272 -4.548 RESID 247 (L): HA 3.932 3.932 4.248 -0.316 RESID 247 (L): CA 57.450 57.450 55.496 1.954 RESID 247 (L): CB 41.200 41.200 41.608 -0.409 RESID 248 (K): N 118.214 118.214 121.046 -2.832 RESID 248 (K): HA 3.912 3.912 4.102 -0.190 RESID 248 (K): CA 59.130 59.130 56.662 2.468 RESID 248 (K): CB 32.180 32.180 32.230 -0.050 RESID 249 (A): N 118.186 118.186 123.993 -5.807 RESID 249 (A): HA 4.288 4.288 4.233 0.055 RESID 249 (A): CA 52.800 52.800 52.401 0.399 RESID 249 (A): CB 18.728 18.728 19.043 -0.315 RESID 250 (C): N 116.796 116.796 119.375 -2.579 RESID 250 (C): HA 5.141 5.141 4.741 0.400 RESID 250 (C): CA 52.688 52.688 57.466 -4.778 RESID 250 (C): CB 41.797 41.797 26.741 15.056 RESID 251 (P): HA 4.375 4.375 4.503 -0.128 RESID 251 (P): CA 64.520 64.520 63.526 0.994 RESID 251 (P): CB 31.680 31.680 31.741 -0.060 RESID 252 (D): N 115.318 115.318 119.496 -4.178 RESID 252 (D): HA 4.776 4.776 4.238 0.538 RESID 252 (D): CA 54.470 54.470 53.541 0.929 RESID 252 (D): CB 40.969 40.969 40.617 0.352 RESID 253 (A): N 123.618 123.618 123.609 0.009 RESID 253 (A): HA 4.262 4.262 4.263 -0.001 RESID 253 (A): CA 52.758 52.758 51.789 0.969 RESID 253 (A): CB 19.378 19.378 19.335 0.042 RESID 254 (R): N 121.112 121.112 121.552 -0.440 RESID 254 (R): HA 5.067 5.067 4.797 0.270 RESID 254 (R): CA 54.238 54.238 55.189 -0.951 RESID 254 (R): CB 32.184 32.184 30.774 1.410 RESID 255 (V): N 114.641 114.641 122.924 -8.283 RESID 255 (V): HA 5.165 5.165 4.798 0.367 RESID 255 (V): CA 58.824 58.824 61.551 -2.727 RESID 255 (V): CB 35.870 35.870 32.901 2.969 RESID 256 (T): N 123.180 123.180 122.863 0.317 RESID 256 (T): HA 4.858 4.858 4.732 0.126 RESID 256 (T): CA 61.924 61.924 62.132 -0.208 RESID 256 (T): CB 70.417 70.417 69.205 1.212 RESID 257 (I): N 127.385 127.385 128.348 -0.963 RESID 257 (I): HA 4.530 4.530 4.410 0.120 RESID 257 (I): CA 58.711 58.711 60.354 -1.643 RESID 257 (I): CB 36.400 36.400 38.411 -2.011 RESID 258 (N): N 125.798 125.798 125.892 -0.094 RESID 258 (N): HA 5.490 5.490 5.148 0.342 RESID 258 (N): CA 51.600 51.600 51.965 -0.366 RESID 258 (N): CB 41.320 41.320 39.254 2.066 RESID 259 (G): N 109.882 109.882 110.610 -0.728 RESID 259 (G): CA 44.130 44.130 44.373 -0.243 RESID 260 (Y): N 118.593 118.593 118.966 -0.373 RESID 260 (Y): HA 5.542 5.542 5.046 0.496 RESID 260 (Y): CA 57.140 57.140 57.092 0.048 RESID 260 (Y): CB 44.718 44.718 40.734 3.984 RESID 261 (T): N 112.242 112.242 116.733 -4.491 RESID 261 (T): HA 4.328 4.328 4.529 -0.201 RESID 261 (T): CA 59.720 59.720 61.539 -1.819 RESID 261 (T): CB 71.480 71.480 70.014 1.466 RESID 262 (D): N 117.333 117.333 120.608 -3.275 RESID 262 (D): HA 4.711 4.711 4.741 -0.030 RESID 262 (D): CA 54.083 54.083 53.850 0.233 RESID 262 (D): CB 41.565 41.565 42.326 -0.761 RESID 263 (N): N 113.654 113.654 121.412 -7.758 RESID 263 (N): HA 4.784 4.784 4.663 0.121 RESID 263 (N): CA 52.209 52.209 53.028 -0.819 RESID 263 (N): CB 38.150 38.150 38.515 -0.365 RESID 264 (T): N 114.460 114.460 115.135 -0.675 RESID 264 (T): HA 4.093 4.093 4.273 -0.180 RESID 264 (T): CA 63.363 63.363 62.311 1.052 RESID 264 (T): CB 69.800 69.800 69.157 0.643 RESID 265 (G): N 109.094 109.094 109.115 -0.021 RESID 265 (G): CA 44.469 44.469 44.443 0.026 RESID 266 (S): N 114.686 114.686 116.734 -2.048 RESID 266 (S): HA 4.630 4.630 4.683 -0.053 RESID 266 (S): CA 57.020 57.020 57.633 -0.613 RESID 266 (S): CB 64.340 64.340 64.641 -0.302 RESID 268 (G): N 104.851 104.851 110.012 -5.161 RESID 268 (G): CA 46.240 46.240 45.032 1.208 RESID 269 (I): N 118.487 118.487 120.441 -1.954 RESID 269 (I): HA 4.216 4.216 4.190 0.026 RESID 269 (I): CA 61.600 61.600 60.888 0.712 RESID 269 (I): CB 38.620 38.620 38.280 0.340 RESID 270 (N): N 120.261 120.261 119.622 0.639 RESID 270 (N): HA 4.542 4.542 4.564 -0.022 RESID 270 (N): CA 55.530 55.530 53.891 1.639 RESID 270 (N): CB 38.270 38.270 38.242 0.028 RESID 271 (I): N 120.387 120.387 122.173 -1.786 RESID 271 (I): HA 3.594 3.594 4.074 -0.480 RESID 271 (I): CA 67.425 67.425 62.780 4.645 RESID 271 (I): CB 35.160 35.160 36.225 -1.065 RESID 272 (P): HA 4.455 4.455 4.201 0.254 RESID 272 (P): CA 65.930 65.930 64.937 0.993 RESID 272 (P): CB 30.300 30.300 31.476 -1.175 RESID 273 (L): N 119.501 119.501 120.553 -1.052 RESID 273 (L): HA 4.178 4.178 4.254 -0.076 RESID 273 (L): CA 58.310 58.310 56.226 2.084 RESID 273 (L): CB 42.370 42.370 41.601 0.769 RESID 274 (S): N 115.306 115.306 116.796 -1.490 RESID 274 (S): HA 3.759 3.759 4.218 -0.459 RESID 274 (S): CA 62.066 62.066 58.819 3.247 RESID 275 (A): N 127.532 127.532 125.864 1.668 RESID 275 (A): HA 3.858 3.858 4.204 -0.346 RESID 275 (A): CA 54.780 54.780 52.728 2.052 RESID 275 (A): CB 17.477 17.477 18.185 -0.708 RESID 276 (Q): N 120.144 120.144 119.206 0.938 RESID 276 (Q): HA 4.072 4.072 4.183 -0.111 RESID 276 (Q): CA 58.534 58.534 56.513 2.021 RESID 276 (Q): CB 27.601 27.601 28.666 -1.065 RESID 277 (R): N 118.459 118.459 120.303 -1.844 RESID 277 (R): HA 3.854 3.854 4.144 -0.290 RESID 277 (R): CA 60.070 60.070 56.282 3.788 RESID 277 (R): CB 28.708 28.708 29.991 -1.283 RESID 278 (A): N 119.120 119.120 124.021 -4.901 RESID 278 (A): HA 3.986 3.986 4.226 -0.240 RESID 278 (A): CA 55.013 55.013 52.655 2.358 RESID 278 (A): CB 18.092 18.092 18.501 -0.409 RESID 279 (K): N 119.187 119.187 120.115 -0.928 RESID 279 (K): HA 3.962 3.962 4.271 -0.309 RESID 279 (K): CA 59.201 59.201 57.659 1.542 RESID 279 (K): CB 32.410 32.410 32.190 0.220 RESID 280 (I): N 118.993 118.993 121.528 -2.535 RESID 280 (I): HA 3.961 3.961 3.942 0.019 RESID 280 (I): CA 65.018 65.018 62.677 2.341 RESID 280 (I): CB 38.270 38.270 37.910 0.360 RESID 281 (V): N 119.358 119.358 121.155 -1.797 RESID 281 (V): HA 3.618 3.618 3.871 -0.253 RESID 281 (V): CA 66.677 66.677 64.079 2.598 RESID 281 (V): CB 31.316 31.316 31.558 -0.242 RESID 282 (A): N 123.408 123.408 124.036 -0.628 RESID 282 (A): HA 3.852 3.852 4.083 -0.232 RESID 282 (A): CA 56.070 56.070 53.687 2.383 RESID 282 (A): CB 19.535 19.535 18.654 0.881 RESID 283 (D): N 116.302 116.302 118.950 -2.648 RESID 283 (D): HA 4.278 4.278 4.479 -0.201 RESID 283 (D): CA 57.020 57.020 54.407 2.613 RESID 283 (D): CB 39.683 39.683 41.016 -1.333 RESID 284 (Y): N 122.837 122.837 121.102 1.735 RESID 284 (Y): HA 4.175 4.175 4.382 -0.207 RESID 284 (Y): CA 62.410 62.410 58.425 3.985 RESID 284 (Y): CB 38.390 38.390 38.577 -0.187 RESID 285 (L): N 117.871 117.871 120.444 -2.573 RESID 285 (L): HA 3.825 3.825 4.120 -0.295 RESID 285 (L): CA 58.334 58.334 55.602 2.732 RESID 285 (L): CB 41.080 41.080 41.573 -0.493 RESID 286 (V): N 121.020 121.020 121.035 -0.015 RESID 286 (V): HA 4.365 4.365 3.971 0.394 RESID 286 (V): CA 65.290 65.290 63.235 2.055 RESID 286 (V): CB 31.830 31.830 31.117 0.713 RESID 287 (A): N 125.605 125.605 123.246 2.359 RESID 287 (A): HA 4.097 4.097 4.168 -0.071 RESID 287 (A): CA 54.656 54.656 53.454 1.202 RESID 287 (A): CB 16.985 16.985 18.558 -1.573 RESID 288 (R): N 114.868 114.868 119.583 -4.715 RESID 288 (R): HA 4.187 4.187 4.260 -0.073 RESID 288 (R): CA 53.510 53.510 55.588 -2.078 RESID 288 (R): CB 28.900 28.900 30.352 -1.452 RESID 289 (G): N 105.902 105.902 108.516 -2.614 RESID 289 (G): CA 45.170 45.170 44.318 0.852 RESID 290 (V): N 123.863 123.863 121.679 2.184 RESID 290 (V): HA 3.670 3.670 4.129 -0.459 RESID 290 (V): CA 62.978 62.978 61.689 1.289 RESID 290 (V): CB 31.240 31.240 32.029 -0.789 RESID 291 (A): N 130.779 130.779 131.212 -0.433 RESID 291 (A): HA 4.113 4.113 4.451 -0.338 RESID 291 (A): CA 52.807 52.807 51.632 1.175 RESID 291 (A): CB 18.490 18.490 19.324 -0.834 RESID 292 (G): N 112.046 112.046 110.811 1.235 RESID 292 (G): CA 47.561 47.561 45.094 2.466 RESID 293 (D): N 115.754 115.754 119.222 -3.468 RESID 293 (D): HA 4.658 4.658 4.481 0.177 RESID 293 (D): CA 54.210 54.210 53.919 0.291 RESID 293 (D): CB 38.751 38.751 40.742 -1.991 RESID 294 (H): N 117.998 117.998 117.763 0.235 RESID 294 (H): HA 4.639 4.639 4.740 -0.101 RESID 294 (H): CA 55.295 55.295 55.733 -0.438 RESID 294 (H): CB 28.190 28.190 30.465 -2.275 RESID 295 (I): N 118.649 118.649 122.316 -3.667 RESID 295 (I): HA 4.813 4.813 4.565 0.248 RESID 295 (I): CA 60.300 60.300 60.581 -0.281 RESID 295 (I): CB 41.260 41.260 38.439 2.821 RESID 296 (A): N 130.487 130.487 130.135 0.352 RESID 296 (A): HA 4.886 4.886 4.732 0.154 RESID 296 (A): CA 50.340 50.340 51.202 -0.862 RESID 296 (A): CB 21.650 21.650 19.811 1.839 RESID 297 (T): N 113.543 113.543 117.439 -3.896 RESID 297 (T): HA 5.045 5.045 4.905 0.140 RESID 297 (T): CA 60.060 60.060 61.614 -1.554 RESID 297 (T): CB 70.543 70.543 69.678 0.865 RESID 298 (V): N 124.654 124.654 124.662 -0.008 RESID 298 (V): HA 4.196 4.196 4.317 -0.121 RESID 298 (V): CA 61.710 61.710 61.696 0.014 RESID 298 (V): CB 35.340 35.340 34.256 1.084 RESID 299 (G): N 113.806 113.806 114.329 -0.523 RESID 299 (G): CA 45.590 45.590 44.616 0.974 RESID 300 (L): N 125.413 125.413 123.427 1.986 RESID 300 (L): HA 4.329 4.329 4.361 -0.032 RESID 300 (L): CA 54.210 54.210 54.405 -0.195 RESID 300 (L): CB 41.790 41.790 42.173 -0.383 RESID 301 (G): N 108.917 108.917 109.691 -0.774 RESID 301 (G): CA 46.197 46.197 44.974 1.223 RESID 302 (S): N 120.406 120.406 116.964 3.442 RESID 302 (S): HA 4.658 4.658 4.934 -0.276 RESID 302 (S): CA 58.025 58.025 57.505 0.520 RESID 302 (S): CB 64.348 64.348 63.749 0.599 RESID 303 (V): N 118.119 118.119 121.709 -3.590 RESID 303 (V): HA 4.132 4.132 4.323 -0.191 RESID 303 (V): CA 61.480 61.480 62.748 -1.268 RESID 303 (V): CB 32.500 32.500 31.503 0.997 RESID 304 (N): N 114.780 114.780 122.060 -7.280 RESID 304 (N): HA 4.350 4.350 5.026 -0.676 RESID 304 (N): CA 53.230 53.230 51.737 1.493 RESID 304 (N): CB 38.390 38.390 38.741 -0.351 RESID 305 (P): HA 4.336 4.336 4.772 -0.436 RESID 305 (P): CA 63.910 63.910 62.642 1.268 RESID 305 (P): CB 30.701 30.701 32.586 -1.885 RESID 306 (I): N 116.453 116.453 118.427 -1.974 RESID 306 (I): HA 4.256 4.256 4.409 -0.153 RESID 306 (I): CA 60.890 60.890 61.058 -0.168 RESID 306 (I): CB 39.000 39.000 38.301 0.699 RESID 307 (A): N 127.341 127.341 123.458 3.883 RESID 307 (A): HA 4.542 4.542 4.642 -0.100 RESID 307 (A): CA 49.907 49.907 51.256 -1.349 RESID 307 (A): CB 23.023 23.023 19.974 3.049 RESID 308 (S): HA 4.251 4.251 4.644 -0.393 RESID 308 (S): CA 57.980 57.980 57.796 0.184 RESID 308 (S): CB 63.478 63.478 63.918 -0.440 RESID 309 (N): N 123.646 123.646 122.786 0.860 RESID 309 (N): HA 4.784 4.784 4.707 0.077 RESID 309 (N): CA 54.492 54.492 53.197 1.295 RESID 309 (N): CB 39.560 39.560 38.553 1.007 RESID 310 (A): N 122.194 122.194 123.166 -0.972 RESID 310 (A): HA 4.245 4.245 4.462 -0.217 RESID 310 (A): CA 53.563 53.563 52.300 1.263 RESID 310 (A): CB 19.267 19.267 18.687 0.580 RESID 311 (T): N 105.411 105.411 111.357 -5.946 RESID 311 (T): HA 5.040 5.040 4.562 0.478 RESID 311 (T): CA 57.064 57.064 59.216 -2.152 RESID 311 (T): CB 69.800 69.800 70.942 -1.142 RESID 312 (P): HA 4.142 4.142 4.352 -0.210 RESID 312 (P): CA 65.230 65.230 63.864 1.366 RESID 312 (P): CB 31.320 31.320 31.991 -0.671 RESID 313 (E): N 118.377 118.377 119.654 -1.277 RESID 313 (E): HA 4.066 4.066 4.280 -0.214 RESID 313 (E): CA 59.720 59.720 56.764 2.956 RESID 313 (E): CB 28.430 28.430 29.566 -1.136 RESID 314 (G): N 111.905 111.905 109.380 2.525 RESID 314 (G): CA 46.818 46.818 45.009 1.809 RESID 315 (R): N 119.012 119.012 121.456 -2.444 RESID 315 (R): HA 4.048 4.048 4.087 -0.039 RESID 315 (R): CA 60.601 60.601 56.111 4.490 RESID 315 (R): CB 30.600 30.600 30.377 0.223 RESID 316 (A): N 116.527 116.527 123.550 -7.023 RESID 316 (A): HA 3.950 3.950 4.338 -0.388 RESID 316 (A): CA 54.564 54.564 52.775 1.789 RESID 316 (A): CB 17.895 17.895 18.919 -1.024 RESID 317 (K): N 117.255 117.255 120.221 -2.966 RESID 317 (K): HA 4.038 4.038 4.310 -0.272 RESID 317 (K): CA 57.621 57.621 56.065 1.556 RESID 317 (K): CB 32.510 32.510 32.454 0.056 RESID 318 (N): N 114.158 114.158 119.169 -5.011 RESID 318 (N): HA 4.566 4.566 4.574 -0.008 RESID 318 (N): CA 54.640 54.640 53.361 1.280 RESID 318 (N): CB 37.809 37.809 38.512 -0.703 RESID 319 (R): N 118.146 118.146 121.632 -3.486 RESID 319 (R): HA 4.210 4.210 4.641 -0.431 RESID 319 (R): CA 56.000 56.000 55.725 0.275 RESID 319 (R): CB 29.168 29.168 30.433 -1.265 RESID 320 (R): N 121.512 121.512 124.271 -2.759 RESID 320 (R): HA 5.519 5.519 5.029 0.490 RESID 320 (R): CA 54.560 54.560 55.499 -0.939 RESID 320 (R): CB 32.000 32.000 31.854 0.146 RESID 321 (V): N 116.321 116.321 121.972 -5.651 RESID 321 (V): HA 5.637 5.637 4.624 1.013 RESID 321 (V): CA 59.400 59.400 61.713 -2.313 RESID 321 (V): CB 36.540 36.540 33.960 2.580 RESID 322 (E): N 123.621 123.621 124.276 -0.655 RESID 322 (E): HA 5.040 5.040 4.833 0.207 RESID 322 (E): CA 54.600 54.600 56.242 -1.642 RESID 322 (E): CB 33.174 33.174 31.635 1.539 RESID 323 (I): N 121.679 121.679 123.834 -2.155 RESID 323 (I): HA 4.466 4.466 4.547 -0.081 RESID 323 (I): CA 61.390 61.390 60.485 0.905 RESID 323 (I): CB 38.970 38.970 38.548 0.422 RESID 324 (V): N 130.199 130.199 126.501 3.698 RESID 324 (V): HA 4.719 4.719 4.567 0.152 RESID 324 (V): CA 61.240 61.240 61.291 -0.051 RESID 324 (V): CB 34.700 34.700 32.579 2.121 RESID 325 (V): N 126.689 126.689 126.629 0.060 RESID 325 (V): HA 4.303 4.303 4.545 -0.242 RESID 325 (V): CA 61.926 61.926 61.371 0.555 RESID 325 (V): CB 32.650 32.650 31.937 0.713 N HA C CA CB H RESID 198 (A): 2.608 ----- ----- -0.550 -0.791 ----- RESID 200 (P): ----- 0.200 ----- -0.590 0.157 ----- RESID 201 (G): -2.790 ----- ----- -0.123 ----- ----- RESID 203 (P): ----- -0.295 ----- -0.264 -0.330 ----- RESID 204 (A): -0.710 -0.208 ----- 0.711 -0.610 ----- RESID 205 (S): -2.070 0.048 ----- -0.084 0.778 ----- RESID 206 (G): -0.306 ----- ----- 0.164 ----- ----- RESID 208 (C): -4.203 -0.021 ----- -3.817 13.278 ----- RESID 209 (A): -3.483 -0.367 ----- 1.687 -1.135 ----- RESID 210 (D): 0.463 0.283 ----- -0.974 -0.778 ----- RESID 211 (L): -0.894 -0.035 ----- 1.607 0.993 ----- RESID 212 (Q): -1.643 -0.261 ----- 2.027 -0.305 ----- RESID 213 (S): -0.803 -0.206 ----- -3.557 0.474 ----- RESID 214 (A): 1.048 -0.125 ----- 2.502 -0.312 ----- RESID 215 (I): -3.181 -0.171 ----- 3.773 0.149 ----- RESID 216 (N): 0.233 -0.048 ----- 1.756 -1.331 ----- RESID 217 (A): -0.229 -0.039 ----- 1.674 -0.581 ----- RESID 218 (V): -4.264 -0.054 ----- 1.675 0.764 ----- RESID 219 (T): -4.787 -0.151 ----- 0.866 -0.794 ----- RESID 220 (G): -0.035 ----- ----- 1.556 ----- ----- RESID 221 (G): 0.426 ----- ----- -1.125 ----- ----- RESID 222 (P): ----- -0.057 ----- 0.338 0.425 ----- RESID 223 (I): 1.940 -0.286 ----- -0.900 -0.485 ----- RESID 224 (A): 1.328 0.025 ----- 0.522 1.701 ----- RESID 225 (F): -2.274 -0.090 ----- -0.043 1.355 ----- RESID 226 (G): -4.991 ----- ----- -0.124 ----- ----- RESID 228 (D): -3.280 -0.072 ----- -1.288 -0.850 ----- RESID 229 (G): 0.020 ----- ----- 1.115 ----- ----- RESID 230 (A): -0.700 0.231 ----- 0.109 1.634 ----- RESID 231 (S): -2.080 0.186 ----- -0.694 0.971 ----- RESID 232 (L): 1.885 -0.469 ----- -0.096 0.562 ----- RESID 233 (I): -0.270 -0.229 ----- 0.347 -1.176 ----- RESID 234 (P): ----- -0.191 ----- 2.040 -0.133 ----- RESID 235 (A): -4.014 -0.021 ----- 2.237 0.262 ----- RESID 236 (A): -3.991 0.083 ----- 2.072 0.780 ----- RESID 237 (Y): -3.570 -0.429 ----- 5.087 -1.473 ----- RESID 238 (E): -2.586 0.005 ----- 2.333 -0.754 ----- RESID 239 (I): -1.319 -0.468 ----- 4.071 0.623 ----- RESID 240 (L): -3.098 -0.252 ----- 2.271 0.386 ----- RESID 241 (N): 2.646 -0.305 ----- 2.179 -1.493 ----- RESID 242 (R): -0.591 -0.158 ----- 2.808 1.289 ----- RESID 243 (V): -0.483 -0.493 ----- 3.889 -0.459 ----- RESID 244 (A): -1.902 -0.333 ----- 2.421 -0.691 ----- RESID 245 (D): -3.976 -0.088 ----- 3.515 -0.889 ----- RESID 246 (K): -1.537 -0.195 ----- 1.949 -0.863 ----- RESID 247 (L): -4.548 -0.316 ----- 1.954 -0.409 ----- RESID 248 (K): -2.832 -0.190 ----- 2.468 -0.050 ----- RESID 249 (A): -5.807 0.055 ----- 0.399 -0.315 ----- RESID 250 (C): -2.579 0.400 ----- -4.778 15.056 ----- RESID 251 (P): ----- -0.128 ----- 0.994 -0.060 ----- RESID 252 (D): -4.178 0.538 ----- 0.929 0.352 ----- RESID 253 (A): 0.009 -0.001 ----- 0.969 0.042 ----- RESID 254 (R): -0.440 0.270 ----- -0.951 1.410 ----- RESID 255 (V): -8.283 0.367 ----- -2.727 2.969 ----- RESID 256 (T): 0.317 0.126 ----- -0.208 1.212 ----- RESID 257 (I): -0.963 0.120 ----- -1.643 -2.011 ----- RESID 258 (N): -0.094 0.342 ----- -0.366 2.066 ----- RESID 259 (G): -0.728 ----- ----- -0.243 ----- ----- RESID 260 (Y): -0.373 0.496 ----- 0.048 3.984 ----- RESID 261 (T): -4.491 -0.201 ----- -1.819 1.466 ----- RESID 262 (D): -3.275 -0.030 ----- 0.233 -0.761 ----- RESID 263 (N): -7.758 0.121 ----- -0.819 -0.365 ----- RESID 264 (T): -0.675 -0.180 ----- 1.052 0.643 ----- RESID 265 (G): -0.021 ----- ----- 0.026 ----- ----- RESID 266 (S): -2.048 -0.053 ----- -0.613 -0.302 ----- RESID 268 (G): -5.161 ----- ----- 1.208 ----- ----- RESID 269 (I): -1.954 0.026 ----- 0.712 0.340 ----- RESID 270 (N): 0.639 -0.022 ----- 1.639 0.028 ----- RESID 271 (I): -1.786 -0.480 ----- 4.645 -1.065 ----- RESID 272 (P): ----- 0.254 ----- 0.993 -1.175 ----- RESID 273 (L): -1.052 -0.076 ----- 2.084 0.769 ----- RESID 274 (S): -1.490 -0.459 ----- 3.247 ----- ----- RESID 275 (A): 1.668 -0.346 ----- 2.052 -0.708 ----- RESID 276 (Q): 0.938 -0.111 ----- 2.021 -1.065 ----- RESID 277 (R): -1.844 -0.290 ----- 3.788 -1.283 ----- RESID 278 (A): -4.901 -0.240 ----- 2.358 -0.409 ----- RESID 279 (K): -0.928 -0.309 ----- 1.542 0.220 ----- RESID 280 (I): -2.535 0.019 ----- 2.341 0.360 ----- RESID 281 (V): -1.797 -0.253 ----- 2.598 -0.242 ----- RESID 282 (A): -0.628 -0.232 ----- 2.383 0.881 ----- RESID 283 (D): -2.648 -0.201 ----- 2.613 -1.333 ----- RESID 284 (Y): 1.735 -0.207 ----- 3.985 -0.187 ----- RESID 285 (L): -2.573 -0.295 ----- 2.732 -0.493 ----- RESID 286 (V): -0.015 0.394 ----- 2.055 0.713 ----- RESID 287 (A): 2.359 -0.071 ----- 1.202 -1.573 ----- RESID 288 (R): -4.715 -0.073 ----- -2.078 -1.452 ----- RESID 289 (G): -2.614 ----- ----- 0.852 ----- ----- RESID 290 (V): 2.184 -0.459 ----- 1.289 -0.789 ----- RESID 291 (A): -0.433 -0.338 ----- 1.175 -0.834 ----- RESID 292 (G): 1.235 ----- ----- 2.466 ----- ----- RESID 293 (D): -3.468 0.177 ----- 0.291 -1.991 ----- RESID 294 (H): 0.235 -0.101 ----- -0.438 -2.275 ----- RESID 295 (I): -3.667 0.248 ----- -0.281 2.821 ----- RESID 296 (A): 0.352 0.154 ----- -0.862 1.839 ----- RESID 297 (T): -3.896 0.140 ----- -1.554 0.865 ----- RESID 298 (V): -0.008 -0.121 ----- 0.014 1.084 ----- RESID 299 (G): -0.523 ----- ----- 0.974 ----- ----- RESID 300 (L): 1.986 -0.032 ----- -0.195 -0.383 ----- RESID 301 (G): -0.774 ----- ----- 1.223 ----- ----- RESID 302 (S): 3.442 -0.276 ----- 0.520 0.599 ----- RESID 303 (V): -3.590 -0.191 ----- -1.268 0.997 ----- RESID 304 (N): -7.280 -0.676 ----- 1.493 -0.351 ----- RESID 305 (P): ----- -0.436 ----- 1.268 -1.885 ----- RESID 306 (I): -1.974 -0.153 ----- -0.168 0.699 ----- RESID 307 (A): 3.883 -0.100 ----- -1.349 3.049 ----- RESID 308 (S): ----- -0.393 ----- 0.184 -0.440 ----- RESID 309 (N): 0.860 0.077 ----- 1.295 1.007 ----- RESID 310 (A): -0.972 -0.217 ----- 1.263 0.580 ----- RESID 311 (T): -5.946 0.478 ----- -2.152 -1.142 ----- RESID 312 (P): ----- -0.210 ----- 1.366 -0.671 ----- RESID 313 (E): -1.277 -0.214 ----- 2.956 -1.136 ----- RESID 314 (G): 2.525 ----- ----- 1.809 ----- ----- RESID 315 (R): -2.444 -0.039 ----- 4.490 0.223 ----- RESID 316 (A): -7.023 -0.388 ----- 1.789 -1.024 ----- RESID 317 (K): -2.966 -0.272 ----- 1.556 0.056 ----- RESID 318 (N): -5.011 -0.008 ----- 1.280 -0.703 ----- RESID 319 (R): -3.486 -0.431 ----- 0.275 -1.265 ----- RESID 320 (R): -2.759 0.490 ----- -0.939 0.146 ----- RESID 321 (V): -5.651 1.013 ----- -2.313 2.580 ----- RESID 322 (E): -0.655 0.207 ----- -1.642 1.539 ----- RESID 323 (I): -2.155 -0.081 ----- 0.905 0.422 ----- RESID 324 (V): 3.698 0.152 ----- -0.051 2.121 ----- RESID 325 (V): 0.060 -0.242 ----- 0.555 0.713 ----- DATA CS_STAT_INFO N RMS: 2.947 ppm Count: 114 Average Difference: 1.588 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 135 Average Difference: 0.067 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.926 ppm Count: 124 Average Difference: -0.829 +/- 1.746 ppm DATA CS_STAT_INFO CB RMS: 2.243 ppm Count: 109 Average Difference: -0.313 +/- 2.231 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.928 -0.551 RESID 197 (Q): CA 55.439 55.439 55.483 -0.044 RESID 197 (Q): CB 29.761 29.761 30.684 -0.923 RESID 198 (A): N 127.887 127.887 126.244 1.643 RESID 198 (A): CA 50.344 50.344 50.753 -0.409 RESID 198 (A): CB 17.659 17.659 18.706 -1.047 RESID 200 (P): HA 4.432 4.432 4.410 0.022 RESID 200 (P): CA 63.102 63.102 62.974 0.128 RESID 200 (P): CB 32.036 32.036 32.293 -0.257 RESID 201 (G): N 108.979 108.979 110.569 -1.590 RESID 201 (G): CA 44.250 44.250 44.664 -0.414 RESID 203 (P): HA 4.416 4.416 4.452 -0.036 RESID 203 (P): CA 62.677 62.677 62.696 -0.019 RESID 203 (P): CB 31.706 31.706 32.167 -0.461 RESID 204 (A): N 124.349 124.349 126.202 -1.853 RESID 204 (A): HA 4.306 4.306 4.326 -0.020 RESID 204 (A): CA 52.248 52.248 52.050 0.198 RESID 204 (A): CB 19.019 19.019 18.756 0.263 RESID 205 (S): N 114.233 114.233 117.307 -3.074 RESID 205 (S): HA 4.499 4.499 4.345 0.154 RESID 205 (S): CA 57.731 57.731 57.754 -0.023 RESID 205 (S): CB 64.400 64.400 63.833 0.567 RESID 206 (G): N 110.371 110.371 112.992 -2.621 RESID 206 (G): CA 44.915 44.915 43.913 1.002 RESID 208 (C): N 116.166 116.166 121.269 -5.103 RESID 208 (C): HA 4.685 4.685 4.638 0.047 RESID 208 (C): CA 54.486 54.486 59.015 -4.529 RESID 208 (C): CB 40.730 40.730 28.171 12.559 RESID 209 (A): N 123.897 123.897 125.646 -1.749 RESID 209 (A): HA 4.120 4.120 4.451 -0.331 RESID 209 (A): CA 53.510 53.510 51.791 1.718 RESID 209 (A): CB 18.828 18.828 19.999 -1.171 RESID 210 (D): N 119.630 119.630 120.371 -0.741 RESID 210 (D): HA 4.710 4.710 4.487 0.223 RESID 210 (D): CA 53.293 53.293 54.378 -1.085 RESID 210 (D): CB 39.730 39.730 40.729 -0.999 RESID 211 (L): N 121.167 121.167 122.574 -1.407 RESID 211 (L): HA 4.102 4.102 4.161 -0.059 RESID 211 (L): CA 57.840 57.840 56.058 1.782 RESID 211 (L): CB 42.578 42.578 42.190 0.388 RESID 212 (Q): N 118.389 118.389 119.766 -1.377 RESID 212 (Q): HA 3.827 3.827 4.103 -0.276 RESID 212 (Q): CA 59.127 59.127 56.838 2.289 RESID 212 (Q): CB 28.569 28.569 28.629 -0.060 RESID 213 (S): N 114.847 114.847 113.306 1.541 RESID 213 (S): HA 4.185 4.185 4.321 -0.136 RESID 213 (S): CA 56.081 56.081 58.162 -2.081 RESID 213 (S): CB 63.521 63.521 63.495 0.026 RESID 214 (A): N 125.343 125.343 124.154 1.189 RESID 214 (A): HA 4.254 4.254 4.312 -0.058 RESID 214 (A): CA 54.780 54.780 52.193 2.587 RESID 214 (A): CB 18.584 18.584 18.696 -0.112 RESID 215 (I): N 118.410 118.410 121.637 -3.227 RESID 215 (I): HA 3.705 3.705 3.966 -0.261 RESID 215 (I): CA 64.890 64.890 61.289 3.601 RESID 215 (I): CB 37.135 37.135 36.828 0.307 RESID 216 (N): N 121.431 121.431 120.789 0.642 RESID 216 (N): HA 4.585 4.585 4.686 -0.101 RESID 216 (N): CA 55.280 55.280 53.360 1.920 RESID 216 (N): CB 36.702 36.702 37.904 -1.202 RESID 217 (A): N 122.377 122.377 122.625 -0.248 RESID 217 (A): HA 4.246 4.246 4.303 -0.057 RESID 217 (A): CA 54.374 54.374 52.625 1.749 RESID 217 (A): CB 18.000 18.000 18.681 -0.681 RESID 218 (V): N 116.094 116.094 120.456 -4.362 RESID 218 (V): HA 3.981 3.981 3.946 0.035 RESID 218 (V): CA 64.440 64.440 63.296 1.144 RESID 218 (V): CB 32.200 32.200 31.244 0.956 RESID 219 (T): N 109.092 109.092 113.789 -4.697 RESID 219 (T): HA 4.146 4.146 4.255 -0.109 RESID 219 (T): CA 63.510 63.510 62.878 0.632 RESID 219 (T): CB 68.350 68.350 68.983 -0.633 RESID 220 (G): N 110.455 110.455 110.831 -0.376 RESID 220 (G): CA 46.240 46.240 44.575 1.665 RESID 221 (G): N 108.204 108.204 107.599 0.605 RESID 221 (G): CA 43.540 43.540 44.718 -1.178 RESID 222 (P): HA 4.638 4.638 4.772 -0.134 RESID 222 (P): CA 62.390 62.390 61.947 0.443 RESID 222 (P): CB 33.000 33.000 32.455 0.545 RESID 223 (I): N 123.089 123.089 120.843 2.246 RESID 223 (I): HA 4.039 4.039 4.368 -0.329 RESID 223 (I): CA 59.690 59.690 60.273 -0.583 RESID 223 (I): CB 36.510 36.510 37.542 -1.032 RESID 224 (A): N 130.426 130.426 129.720 0.706 RESID 224 (A): HA 4.781 4.781 4.771 0.010 RESID 224 (A): CA 51.779 51.779 51.136 0.643 RESID 224 (A): CB 21.240 21.240 19.879 1.361 RESID 225 (F): N 117.863 117.863 120.149 -2.286 RESID 225 (F): HA 4.700 4.700 4.901 -0.201 RESID 225 (F): CA 56.761 56.761 56.805 -0.044 RESID 225 (F): CB 41.967 41.967 40.618 1.349 RESID 226 (G): N 107.033 107.033 110.003 -2.970 RESID 226 (G): CA 44.486 44.486 44.770 -0.284 RESID 228 (D): N 117.058 117.058 117.116 -0.058 RESID 228 (D): HA 4.480 4.480 5.040 -0.560 RESID 228 (D): CA 54.210 54.210 55.471 -1.261 RESID 228 (D): CB 40.380 40.380 41.164 -0.784 RESID 229 (G): N 108.171 108.171 109.394 -1.223 RESID 229 (G): CA 45.747 45.747 44.601 1.146 RESID 230 (A): N 123.375 123.375 124.159 -0.784 RESID 230 (A): HA 4.477 4.477 4.826 -0.349 RESID 230 (A): CA 52.924 52.924 52.221 0.703 RESID 230 (A): CB 20.128 20.128 19.083 1.045 RESID 231 (S): N 112.879 112.879 116.482 -3.603 RESID 231 (S): HA 4.697 4.697 4.833 -0.136 RESID 231 (S): CA 57.150 57.150 57.806 -0.656 RESID 231 (S): CB 64.767 64.767 64.653 0.114 RESID 232 (L): N 123.466 123.466 122.769 0.697 RESID 232 (L): HA 3.774 3.774 3.819 -0.045 RESID 232 (L): CA 54.247 54.247 53.782 0.465 RESID 232 (L): CB 42.020 42.020 41.373 0.647 RESID 233 (I): N 118.405 118.405 119.299 -0.894 RESID 233 (I): HA 4.445 4.445 4.333 0.112 RESID 233 (I): CA 59.967 59.967 60.127 -0.160 RESID 233 (I): CB 36.666 36.666 38.023 -1.357 RESID 234 (P): HA 4.175 4.175 4.334 -0.159 RESID 234 (P): CA 66.400 66.400 64.592 1.808 RESID 234 (P): CB 31.590 31.590 31.790 -0.200 RESID 235 (A): N 117.839 117.839 122.589 -4.750 RESID 235 (A): HA 4.161 4.161 4.191 -0.030 RESID 235 (A): CA 54.320 54.320 52.275 2.045 RESID 235 (A): CB 18.644 18.644 18.333 0.311 RESID 236 (A): N 118.179 118.179 122.378 -4.199 RESID 236 (A): HA 4.047 4.047 4.004 0.043 RESID 236 (A): CA 54.030 54.030 52.092 1.938 RESID 236 (A): CB 19.070 19.070 18.413 0.657 RESID 237 (Y): N 116.370 116.370 119.885 -3.515 RESID 237 (Y): HA 3.655 3.655 3.964 -0.309 RESID 237 (Y): CA 62.669 62.669 57.548 5.121 RESID 237 (Y): CB 36.626 36.626 38.064 -1.438 RESID 238 (E): N 117.717 117.717 119.707 -1.990 RESID 238 (E): HA 4.180 4.180 4.144 0.036 RESID 238 (E): CA 59.180 59.180 56.484 2.696 RESID 238 (E): CB 29.000 29.000 29.905 -0.905 RESID 239 (I): N 118.657 118.657 120.593 -1.936 RESID 239 (I): HA 3.542 3.542 3.825 -0.283 RESID 239 (I): CA 65.460 65.460 61.736 3.724 RESID 239 (I): CB 38.600 38.600 37.760 0.841 RESID 240 (L): N 119.111 119.111 121.400 -2.289 RESID 240 (L): HA 3.953 3.953 4.104 -0.151 RESID 240 (L): CA 57.730 57.730 55.181 2.549 RESID 240 (L): CB 41.790 41.790 41.440 0.351 RESID 241 (N): N 121.146 121.146 119.175 1.971 RESID 241 (N): HA 4.400 4.400 4.616 -0.216 RESID 241 (N): CA 56.200 56.200 54.339 1.861 RESID 241 (N): CB 36.750 36.750 38.808 -2.058 RESID 242 (R): N 120.168 120.168 120.403 -0.235 RESID 242 (R): HA 4.274 4.274 4.441 -0.167 RESID 242 (R): CA 59.280 59.280 56.399 2.881 RESID 242 (R): CB 31.240 31.240 30.313 0.927 RESID 243 (V): N 121.717 121.717 122.014 -0.297 RESID 243 (V): HA 3.365 3.365 3.832 -0.467 RESID 243 (V): CA 67.490 67.490 63.806 3.683 RESID 243 (V): CB 31.104 31.104 31.250 -0.146 RESID 244 (A): N 120.953 120.953 123.193 -2.240 RESID 244 (A): HA 3.797 3.797 4.134 -0.337 RESID 244 (A): CA 55.500 55.500 53.140 2.360 RESID 244 (A): CB 17.992 17.992 18.930 -0.938 RESID 245 (D): N 116.527 116.527 119.710 -3.183 RESID 245 (D): HA 4.364 4.364 4.398 -0.034 RESID 245 (D): CA 57.840 57.840 54.442 3.398 RESID 245 (D): CB 40.200 40.200 41.067 -0.867 RESID 246 (K): N 119.099 119.099 120.524 -1.425 RESID 246 (K): HA 4.098 4.098 4.266 -0.168 RESID 246 (K): CA 58.100 58.100 56.849 1.251 RESID 246 (K): CB 31.389 31.389 31.998 -0.609 RESID 247 (L): N 117.724 117.724 122.174 -4.450 RESID 247 (L): HA 3.932 3.932 4.283 -0.351 RESID 247 (L): CA 57.450 57.450 55.395 2.055 RESID 247 (L): CB 41.200 41.200 41.644 -0.444 RESID 248 (K): N 118.214 118.214 120.974 -2.760 RESID 248 (K): HA 3.912 3.912 4.106 -0.194 RESID 248 (K): CA 59.130 59.130 57.005 2.125 RESID 248 (K): CB 32.180 32.180 32.151 0.029 RESID 249 (A): N 118.186 118.186 123.637 -5.451 RESID 249 (A): HA 4.288 4.288 4.235 0.053 RESID 249 (A): CA 52.800 52.800 52.337 0.463 RESID 249 (A): CB 18.728 18.728 19.184 -0.456 RESID 250 (C): N 116.796 116.796 120.921 -4.125 RESID 250 (C): HA 5.141 5.141 4.799 0.342 RESID 250 (C): CA 52.688 52.688 56.771 -4.083 RESID 250 (C): CB 41.797 41.797 28.043 13.754 RESID 251 (P): HA 4.375 4.375 4.552 -0.177 RESID 251 (P): CA 64.520 64.520 63.693 0.827 RESID 251 (P): CB 31.680 31.680 31.818 -0.138 RESID 252 (D): N 115.318 115.318 119.534 -4.216 RESID 252 (D): HA 4.776 4.776 4.421 0.355 RESID 252 (D): CA 54.470 54.470 53.805 0.665 RESID 252 (D): CB 40.969 40.969 40.672 0.297 RESID 253 (A): N 123.618 123.618 123.258 0.360 RESID 253 (A): HA 4.262 4.262 4.545 -0.283 RESID 253 (A): CA 52.758 52.758 51.504 1.254 RESID 253 (A): CB 19.378 19.378 19.744 -0.365 RESID 254 (R): N 121.112 121.112 121.382 -0.270 RESID 254 (R): HA 5.067 5.067 4.842 0.225 RESID 254 (R): CA 54.238 54.238 55.364 -1.126 RESID 254 (R): CB 32.184 32.184 31.048 1.136 RESID 255 (V): N 114.641 114.641 122.182 -7.541 RESID 255 (V): HA 5.165 5.165 4.761 0.404 RESID 255 (V): CA 58.824 58.824 61.527 -2.703 RESID 255 (V): CB 35.870 35.870 32.840 3.030 RESID 256 (T): N 123.180 123.180 122.275 0.905 RESID 256 (T): HA 4.858 4.858 4.703 0.155 RESID 256 (T): CA 61.924 61.924 62.273 -0.349 RESID 256 (T): CB 70.417 70.417 68.902 1.515 RESID 257 (I): N 127.385 127.385 128.565 -1.180 RESID 257 (I): HA 4.530 4.530 4.441 0.089 RESID 257 (I): CA 58.711 58.711 60.577 -1.866 RESID 257 (I): CB 36.400 36.400 38.456 -2.056 RESID 258 (N): N 125.798 125.798 125.971 -0.173 RESID 258 (N): HA 5.490 5.490 5.195 0.295 RESID 258 (N): CA 51.600 51.600 52.066 -0.466 RESID 258 (N): CB 41.320 41.320 39.315 2.005 RESID 259 (G): N 109.882 109.882 110.833 -0.951 RESID 259 (G): CA 44.130 44.130 44.447 -0.317 RESID 260 (Y): N 118.593 118.593 119.256 -0.663 RESID 260 (Y): HA 5.542 5.542 4.966 0.576 RESID 260 (Y): CA 57.140 57.140 57.188 -0.048 RESID 260 (Y): CB 44.718 44.718 41.002 3.716 RESID 261 (T): N 112.242 112.242 118.726 -6.484 RESID 261 (T): HA 4.328 4.328 4.513 -0.185 RESID 261 (T): CA 59.720 59.720 61.798 -2.078 RESID 261 (T): CB 71.480 71.480 70.158 1.322 RESID 262 (D): N 117.333 117.333 127.287 -9.954 RESID 262 (D): HA 4.711 4.711 4.719 -0.008 RESID 262 (D): CA 54.083 54.083 53.623 0.460 RESID 262 (D): CB 41.565 41.565 41.669 -0.104 RESID 263 (N): N 113.654 113.654 122.448 -8.794 RESID 263 (N): HA 4.784 4.784 4.719 0.065 RESID 263 (N): CA 52.209 52.209 52.939 -0.730 RESID 263 (N): CB 38.150 38.150 38.059 0.091 RESID 264 (T): N 114.460 114.460 115.057 -0.597 RESID 264 (T): HA 4.093 4.093 4.236 -0.143 RESID 264 (T): CA 63.363 63.363 62.289 1.074 RESID 264 (T): CB 69.800 69.800 69.305 0.495 RESID 265 (G): N 109.094 109.094 109.820 -0.726 RESID 265 (G): CA 44.469 44.469 44.387 0.082 RESID 266 (S): N 114.686 114.686 117.092 -2.406 RESID 266 (S): HA 4.630 4.630 4.509 0.121 RESID 266 (S): CA 57.020 57.020 58.213 -1.193 RESID 266 (S): CB 64.340 64.340 63.720 0.620 RESID 268 (G): N 104.851 104.851 109.619 -4.768 RESID 268 (G): CA 46.240 46.240 44.863 1.377 RESID 269 (I): N 118.487 118.487 120.674 -2.187 RESID 269 (I): HA 4.216 4.216 4.231 -0.015 RESID 269 (I): CA 61.600 61.600 61.631 -0.031 RESID 269 (I): CB 38.620 38.620 36.911 1.709 RESID 270 (N): N 120.261 120.261 120.533 -0.272 RESID 270 (N): HA 4.542 4.542 4.537 0.005 RESID 270 (N): CA 55.530 55.530 54.366 1.164 RESID 270 (N): CB 38.270 38.270 38.547 -0.277 RESID 271 (I): N 120.387 120.387 121.115 -0.728 RESID 271 (I): HA 3.594 3.594 4.061 -0.467 RESID 271 (I): CA 67.425 67.425 62.375 5.050 RESID 271 (I): CB 35.160 35.160 36.199 -1.039 RESID 272 (P): HA 4.455 4.455 4.216 0.239 RESID 272 (P): CA 65.930 65.930 64.977 0.953 RESID 272 (P): CB 30.300 30.300 31.406 -1.106 RESID 273 (L): N 119.501 119.501 121.390 -1.889 RESID 273 (L): HA 4.178 4.178 4.227 -0.049 RESID 273 (L): CA 58.310 58.310 55.985 2.325 RESID 273 (L): CB 42.370 42.370 41.726 0.644 RESID 274 (S): N 115.306 115.306 116.504 -1.198 RESID 274 (S): HA 3.759 3.759 4.142 -0.383 RESID 274 (S): CA 62.066 62.066 59.094 2.972 RESID 275 (A): N 127.532 127.532 126.016 1.516 RESID 275 (A): HA 3.858 3.858 4.202 -0.344 RESID 275 (A): CA 54.780 54.780 52.869 1.911 RESID 275 (A): CB 17.477 17.477 18.162 -0.685 RESID 276 (Q): N 120.144 120.144 118.734 1.410 RESID 276 (Q): HA 4.072 4.072 4.166 -0.094 RESID 276 (Q): CA 58.534 58.534 57.206 1.327 RESID 276 (Q): CB 27.601 27.601 28.552 -0.952 RESID 277 (R): N 118.459 118.459 121.109 -2.650 RESID 277 (R): HA 3.854 3.854 4.127 -0.273 RESID 277 (R): CA 60.070 60.070 57.531 2.539 RESID 277 (R): CB 28.708 28.708 29.149 -0.441 RESID 278 (A): N 119.120 119.120 122.955 -3.835 RESID 278 (A): HA 3.986 3.986 4.237 -0.251 RESID 278 (A): CA 55.013 55.013 53.596 1.417 RESID 278 (A): CB 18.092 18.092 18.677 -0.585 RESID 279 (K): N 119.187 119.187 120.799 -1.612 RESID 279 (K): HA 3.962 3.962 4.313 -0.351 RESID 279 (K): CA 59.201 59.201 57.663 1.538 RESID 279 (K): CB 32.410 32.410 31.963 0.447 RESID 280 (I): N 118.993 118.993 120.578 -1.585 RESID 280 (I): HA 3.961 3.961 3.982 -0.021 RESID 280 (I): CA 65.018 65.018 62.582 2.436 RESID 280 (I): CB 38.270 38.270 37.933 0.337 RESID 281 (V): N 119.358 119.358 122.295 -2.937 RESID 281 (V): HA 3.618 3.618 3.824 -0.206 RESID 281 (V): CA 66.677 66.677 63.172 3.505 RESID 281 (V): CB 31.316 31.316 31.636 -0.320 RESID 282 (A): N 123.408 123.408 124.125 -0.717 RESID 282 (A): HA 3.852 3.852 4.099 -0.247 RESID 282 (A): CA 56.070 56.070 53.614 2.456 RESID 282 (A): CB 19.535 19.535 18.681 0.854 RESID 283 (D): N 116.302 116.302 118.446 -2.144 RESID 283 (D): HA 4.278 4.278 4.501 -0.223 RESID 283 (D): CA 57.020 57.020 54.805 2.215 RESID 283 (D): CB 39.683 39.683 40.837 -1.153 RESID 284 (Y): N 122.837 122.837 120.949 1.888 RESID 284 (Y): HA 4.175 4.175 4.386 -0.211 RESID 284 (Y): CA 62.410 62.410 58.948 3.462 RESID 284 (Y): CB 38.390 38.390 38.760 -0.370 RESID 285 (L): N 117.871 117.871 120.625 -2.754 RESID 285 (L): HA 3.825 3.825 4.284 -0.459 RESID 285 (L): CA 58.334 58.334 54.918 3.416 RESID 285 (L): CB 41.080 41.080 41.772 -0.692 RESID 286 (V): N 121.020 121.020 120.286 0.734 RESID 286 (V): HA 4.365 4.365 3.976 0.389 RESID 286 (V): CA 65.290 65.290 62.835 2.455 RESID 286 (V): CB 31.830 31.830 31.328 0.502 RESID 287 (A): N 125.605 125.605 123.166 2.439 RESID 287 (A): HA 4.097 4.097 4.275 -0.178 RESID 287 (A): CA 54.656 54.656 53.051 1.605 RESID 287 (A): CB 16.985 16.985 18.582 -1.597 RESID 288 (R): N 114.868 114.868 119.377 -4.509 RESID 288 (R): HA 4.187 4.187 4.271 -0.084 RESID 288 (R): CA 53.510 53.510 55.775 -2.265 RESID 288 (R): CB 28.900 28.900 30.393 -1.493 RESID 289 (G): N 105.902 105.902 109.167 -3.265 RESID 289 (G): CA 45.170 45.170 44.458 0.712 RESID 290 (V): N 123.863 123.863 121.949 1.914 RESID 290 (V): HA 3.670 3.670 4.206 -0.536 RESID 290 (V): CA 62.978 62.978 60.875 2.103 RESID 290 (V): CB 31.240 31.240 31.366 -0.126 RESID 291 (A): N 130.779 130.779 131.213 -0.434 RESID 291 (A): HA 4.113 4.113 4.508 -0.395 RESID 291 (A): CA 52.807 52.807 51.683 1.124 RESID 291 (A): CB 18.490 18.490 19.442 -0.952 RESID 292 (G): N 112.046 112.046 110.721 1.325 RESID 292 (G): CA 47.561 47.561 45.128 2.433 RESID 293 (D): N 115.754 115.754 119.162 -3.408 RESID 293 (D): HA 4.658 4.658 4.457 0.201 RESID 293 (D): CA 54.210 54.210 54.079 0.131 RESID 293 (D): CB 38.751 38.751 40.740 -1.989 RESID 294 (H): N 117.998 117.998 117.130 0.868 RESID 294 (H): HA 4.639 4.639 4.757 -0.118 RESID 294 (H): CA 55.295 55.295 55.759 -0.464 RESID 294 (H): CB 28.190 28.190 30.460 -2.270 RESID 295 (I): N 118.649 118.649 122.358 -3.709 RESID 295 (I): HA 4.813 4.813 4.537 0.276 RESID 295 (I): CA 60.300 60.300 60.668 -0.368 RESID 295 (I): CB 41.260 41.260 38.241 3.019 RESID 296 (A): N 130.487 130.487 130.079 0.408 RESID 296 (A): HA 4.886 4.886 4.799 0.087 RESID 296 (A): CA 50.340 50.340 51.436 -1.096 RESID 296 (A): CB 21.650 21.650 19.751 1.899 RESID 297 (T): N 113.543 113.543 115.850 -2.307 RESID 297 (T): HA 5.045 5.045 4.865 0.180 RESID 297 (T): CA 60.060 60.060 61.408 -1.348 RESID 297 (T): CB 70.543 70.543 69.688 0.855 RESID 298 (V): N 124.654 124.654 124.045 0.609 RESID 298 (V): HA 4.196 4.196 4.371 -0.175 RESID 298 (V): CA 61.710 61.710 61.567 0.143 RESID 298 (V): CB 35.340 35.340 33.684 1.656 RESID 299 (G): N 113.806 113.806 113.850 -0.044 RESID 299 (G): CA 45.590 45.590 44.440 1.150 RESID 300 (L): N 125.413 125.413 123.715 1.698 RESID 300 (L): HA 4.329 4.329 4.493 -0.164 RESID 300 (L): CA 54.210 54.210 55.062 -0.853 RESID 300 (L): CB 41.790 41.790 41.740 0.050 RESID 301 (G): N 108.917 108.917 109.948 -1.031 RESID 301 (G): CA 46.197 46.197 45.171 1.026 RESID 302 (S): N 120.406 120.406 116.625 3.781 RESID 302 (S): HA 4.658 4.658 4.974 -0.316 RESID 302 (S): CA 58.025 58.025 58.169 -0.144 RESID 302 (S): CB 64.348 64.348 63.173 1.175 RESID 303 (V): N 118.119 118.119 121.115 -2.996 RESID 303 (V): HA 4.132 4.132 4.435 -0.303 RESID 303 (V): CA 61.480 61.480 62.703 -1.223 RESID 303 (V): CB 32.500 32.500 32.062 0.438 RESID 304 (N): N 114.780 114.780 121.494 -6.714 RESID 304 (N): HA 4.350 4.350 5.123 -0.773 RESID 304 (N): CA 53.230 53.230 51.724 1.506 RESID 304 (N): CB 38.390 38.390 39.579 -1.189 RESID 305 (P): HA 4.336 4.336 5.204 -0.868 RESID 305 (P): CA 63.910 63.910 62.128 1.782 RESID 305 (P): CB 30.701 30.701 31.119 -0.418 RESID 306 (I): N 116.453 116.453 119.643 -3.190 RESID 306 (I): HA 4.256 4.256 3.920 0.336 RESID 306 (I): CA 60.890 60.890 62.272 -1.382 RESID 306 (I): CB 39.000 39.000 37.654 1.346 RESID 307 (A): N 127.341 127.341 123.265 4.076 RESID 307 (A): HA 4.542 4.542 4.579 -0.037 RESID 307 (A): CA 49.907 49.907 51.273 -1.366 RESID 307 (A): CB 23.023 23.023 19.861 3.162 RESID 308 (S): HA 4.251 4.251 4.602 -0.351 RESID 308 (S): CA 57.980 57.980 57.461 0.519 RESID 308 (S): CB 63.478 63.478 63.676 -0.198 RESID 309 (N): N 123.646 123.646 124.153 -0.507 RESID 309 (N): HA 4.784 4.784 4.715 0.069 RESID 309 (N): CA 54.492 54.492 53.185 1.307 RESID 309 (N): CB 39.560 39.560 38.636 0.924 RESID 310 (A): N 122.194 122.194 123.794 -1.600 RESID 310 (A): HA 4.245 4.245 4.486 -0.241 RESID 310 (A): CA 53.563 53.563 52.180 1.383 RESID 310 (A): CB 19.267 19.267 18.843 0.424 RESID 311 (T): N 105.411 105.411 111.588 -6.177 RESID 311 (T): HA 5.040 5.040 4.553 0.487 RESID 311 (T): CA 57.064 57.064 59.599 -2.535 RESID 311 (T): CB 69.800 69.800 70.927 -1.127 RESID 312 (P): HA 4.142 4.142 4.382 -0.240 RESID 312 (P): CA 65.230 65.230 64.216 1.014 RESID 312 (P): CB 31.320 31.320 32.196 -0.876 RESID 313 (E): N 118.377 118.377 120.312 -1.935 RESID 313 (E): HA 4.066 4.066 4.272 -0.206 RESID 313 (E): CA 59.720 59.720 56.809 2.911 RESID 313 (E): CB 28.430 28.430 29.490 -1.060 RESID 314 (G): N 111.905 111.905 109.301 2.604 RESID 314 (G): CA 46.818 46.818 45.093 1.725 RESID 315 (R): N 119.012 119.012 122.037 -3.025 RESID 315 (R): HA 4.048 4.048 4.076 -0.028 RESID 315 (R): CA 60.601 60.601 56.459 4.142 RESID 315 (R): CB 30.600 30.600 30.365 0.235 RESID 316 (A): N 116.527 116.527 123.700 -7.173 RESID 316 (A): HA 3.950 3.950 4.266 -0.316 RESID 316 (A): CA 54.564 54.564 52.925 1.639 RESID 316 (A): CB 17.895 17.895 18.666 -0.771 RESID 317 (K): N 117.255 117.255 119.709 -2.454 RESID 317 (K): HA 4.038 4.038 4.273 -0.235 RESID 317 (K): CA 57.621 57.621 56.168 1.453 RESID 317 (K): CB 32.510 32.510 32.108 0.402 RESID 318 (N): N 114.158 114.158 120.365 -6.207 RESID 318 (N): HA 4.566 4.566 4.528 0.038 RESID 318 (N): CA 54.640 54.640 53.321 1.319 RESID 318 (N): CB 37.809 37.809 38.531 -0.722 RESID 319 (R): N 118.146 118.146 122.567 -4.421 RESID 319 (R): HA 4.210 4.210 4.505 -0.295 RESID 319 (R): CA 56.000 56.000 55.655 0.345 RESID 319 (R): CB 29.168 29.168 30.032 -0.864 RESID 320 (R): N 121.512 121.512 125.088 -3.576 RESID 320 (R): HA 5.519 5.519 5.118 0.401 RESID 320 (R): CA 54.560 54.560 55.486 -0.926 RESID 320 (R): CB 32.000 32.000 31.888 0.112 RESID 321 (V): N 116.321 116.321 122.243 -5.922 RESID 321 (V): HA 5.637 5.637 4.681 0.956 RESID 321 (V): CA 59.400 59.400 61.802 -2.402 RESID 321 (V): CB 36.540 36.540 33.861 2.679 RESID 322 (E): N 123.621 123.621 125.323 -1.702 RESID 322 (E): HA 5.040 5.040 4.799 0.241 RESID 322 (E): CA 54.600 54.600 56.368 -1.768 RESID 322 (E): CB 33.174 33.174 31.441 1.733 RESID 323 (I): N 121.679 121.679 124.957 -3.278 RESID 323 (I): HA 4.466 4.466 4.456 0.010 RESID 323 (I): CA 61.390 61.390 60.522 0.868 RESID 323 (I): CB 38.970 38.970 38.389 0.582 RESID 324 (V): N 130.199 130.199 127.005 3.194 RESID 324 (V): HA 4.719 4.719 4.587 0.132 RESID 324 (V): CA 61.240 61.240 61.396 -0.156 RESID 324 (V): CB 34.700 34.700 32.531 2.169 RESID 325 (V): N 126.689 126.689 127.225 -0.536 RESID 325 (V): HA 4.303 4.303 4.486 -0.183 RESID 325 (V): CA 61.926 61.926 62.076 -0.150 RESID 325 (V): CB 32.650 32.650 32.038 0.612 N HA C CA CB H RESID 198 (A): 1.643 ----- ----- -0.409 -1.047 ----- RESID 200 (P): ----- 0.022 ----- 0.128 -0.257 ----- RESID 201 (G): -1.590 ----- ----- -0.414 ----- ----- RESID 203 (P): ----- -0.036 ----- -0.019 -0.461 ----- RESID 204 (A): -1.853 -0.020 ----- 0.198 0.263 ----- RESID 205 (S): -3.074 0.154 ----- -0.023 0.567 ----- RESID 206 (G): -2.621 ----- ----- 1.002 ----- ----- RESID 208 (C): -5.103 0.047 ----- -4.529 12.559 ----- RESID 209 (A): -1.749 -0.331 ----- 1.718 -1.171 ----- RESID 210 (D): -0.741 0.223 ----- -1.085 -0.999 ----- RESID 211 (L): -1.407 -0.059 ----- 1.782 0.388 ----- RESID 212 (Q): -1.377 -0.276 ----- 2.289 -0.060 ----- RESID 213 (S): 1.541 -0.136 ----- -2.081 0.026 ----- RESID 214 (A): 1.189 -0.058 ----- 2.587 -0.112 ----- RESID 215 (I): -3.227 -0.261 ----- 3.601 0.307 ----- RESID 216 (N): 0.642 -0.101 ----- 1.920 -1.202 ----- RESID 217 (A): -0.248 -0.057 ----- 1.749 -0.681 ----- RESID 218 (V): -4.362 0.035 ----- 1.144 0.956 ----- RESID 219 (T): -4.697 -0.109 ----- 0.632 -0.633 ----- RESID 220 (G): -0.376 ----- ----- 1.665 ----- ----- RESID 221 (G): 0.605 ----- ----- -1.178 ----- ----- RESID 222 (P): ----- -0.134 ----- 0.443 0.545 ----- RESID 223 (I): 2.246 -0.329 ----- -0.583 -1.032 ----- RESID 224 (A): 0.706 0.010 ----- 0.643 1.361 ----- RESID 225 (F): -2.286 -0.201 ----- -0.044 1.349 ----- RESID 226 (G): -2.970 ----- ----- -0.284 ----- ----- RESID 228 (D): -0.058 -0.560 ----- -1.261 -0.784 ----- RESID 229 (G): -1.223 ----- ----- 1.146 ----- ----- RESID 230 (A): -0.784 -0.349 ----- 0.703 1.045 ----- RESID 231 (S): -3.603 -0.136 ----- -0.656 0.114 ----- RESID 232 (L): 0.697 -0.045 ----- 0.465 0.647 ----- RESID 233 (I): -0.894 0.112 ----- -0.160 -1.357 ----- RESID 234 (P): ----- -0.159 ----- 1.808 -0.200 ----- RESID 235 (A): -4.750 -0.030 ----- 2.045 0.311 ----- RESID 236 (A): -4.199 0.043 ----- 1.938 0.657 ----- RESID 237 (Y): -3.515 -0.309 ----- 5.121 -1.438 ----- RESID 238 (E): -1.990 0.036 ----- 2.696 -0.905 ----- RESID 239 (I): -1.936 -0.283 ----- 3.724 0.841 ----- RESID 240 (L): -2.289 -0.151 ----- 2.549 0.351 ----- RESID 241 (N): 1.971 -0.216 ----- 1.861 -2.058 ----- RESID 242 (R): -0.235 -0.167 ----- 2.881 0.927 ----- RESID 243 (V): -0.297 -0.467 ----- 3.683 -0.146 ----- RESID 244 (A): -2.240 -0.337 ----- 2.360 -0.938 ----- RESID 245 (D): -3.183 -0.034 ----- 3.398 -0.867 ----- RESID 246 (K): -1.425 -0.168 ----- 1.251 -0.609 ----- RESID 247 (L): -4.450 -0.351 ----- 2.055 -0.444 ----- RESID 248 (K): -2.760 -0.194 ----- 2.125 0.029 ----- RESID 249 (A): -5.451 0.053 ----- 0.463 -0.456 ----- RESID 250 (C): -4.125 0.342 ----- -4.083 13.754 ----- RESID 251 (P): ----- -0.177 ----- 0.827 -0.138 ----- RESID 252 (D): -4.216 0.355 ----- 0.665 0.297 ----- RESID 253 (A): 0.360 -0.283 ----- 1.254 -0.365 ----- RESID 254 (R): -0.270 0.225 ----- -1.126 1.136 ----- RESID 255 (V): -7.541 0.404 ----- -2.703 3.030 ----- RESID 256 (T): 0.905 0.155 ----- -0.349 1.515 ----- RESID 257 (I): -1.180 0.089 ----- -1.866 -2.056 ----- RESID 258 (N): -0.173 0.295 ----- -0.466 2.005 ----- RESID 259 (G): -0.951 ----- ----- -0.317 ----- ----- RESID 260 (Y): -0.663 0.576 ----- -0.048 3.716 ----- RESID 261 (T): -6.484 -0.185 ----- -2.078 1.322 ----- RESID 262 (D): -9.954 -0.008 ----- 0.460 -0.104 ----- RESID 263 (N): -8.794 0.065 ----- -0.730 0.091 ----- RESID 264 (T): -0.597 -0.143 ----- 1.074 0.495 ----- RESID 265 (G): -0.726 ----- ----- 0.082 ----- ----- RESID 266 (S): -2.406 0.121 ----- -1.193 0.620 ----- RESID 268 (G): -4.768 ----- ----- 1.377 ----- ----- RESID 269 (I): -2.187 -0.015 ----- -0.031 1.709 ----- RESID 270 (N): -0.272 0.005 ----- 1.164 -0.277 ----- RESID 271 (I): -0.728 -0.467 ----- 5.050 -1.039 ----- RESID 272 (P): ----- 0.239 ----- 0.953 -1.106 ----- RESID 273 (L): -1.889 -0.049 ----- 2.325 0.644 ----- RESID 274 (S): -1.198 -0.383 ----- 2.972 ----- ----- RESID 275 (A): 1.516 -0.344 ----- 1.911 -0.685 ----- RESID 276 (Q): 1.410 -0.094 ----- 1.327 -0.952 ----- RESID 277 (R): -2.650 -0.273 ----- 2.539 -0.441 ----- RESID 278 (A): -3.835 -0.251 ----- 1.417 -0.585 ----- RESID 279 (K): -1.612 -0.351 ----- 1.538 0.447 ----- RESID 280 (I): -1.585 -0.021 ----- 2.436 0.337 ----- RESID 281 (V): -2.937 -0.206 ----- 3.505 -0.320 ----- RESID 282 (A): -0.717 -0.247 ----- 2.456 0.854 ----- RESID 283 (D): -2.144 -0.223 ----- 2.215 -1.153 ----- RESID 284 (Y): 1.888 -0.211 ----- 3.462 -0.370 ----- RESID 285 (L): -2.754 -0.459 ----- 3.416 -0.692 ----- RESID 286 (V): 0.734 0.389 ----- 2.455 0.502 ----- RESID 287 (A): 2.439 -0.178 ----- 1.605 -1.597 ----- RESID 288 (R): -4.509 -0.084 ----- -2.265 -1.493 ----- RESID 289 (G): -3.265 ----- ----- 0.712 ----- ----- RESID 290 (V): 1.914 -0.536 ----- 2.103 -0.126 ----- RESID 291 (A): -0.434 -0.395 ----- 1.124 -0.952 ----- RESID 292 (G): 1.325 ----- ----- 2.433 ----- ----- RESID 293 (D): -3.408 0.201 ----- 0.131 -1.989 ----- RESID 294 (H): 0.868 -0.118 ----- -0.464 -2.270 ----- RESID 295 (I): -3.709 0.276 ----- -0.368 3.019 ----- RESID 296 (A): 0.408 0.087 ----- -1.096 1.899 ----- RESID 297 (T): -2.307 0.180 ----- -1.348 0.855 ----- RESID 298 (V): 0.609 -0.175 ----- 0.143 1.656 ----- RESID 299 (G): -0.044 ----- ----- 1.150 ----- ----- RESID 300 (L): 1.698 -0.164 ----- -0.853 0.050 ----- RESID 301 (G): -1.031 ----- ----- 1.026 ----- ----- RESID 302 (S): 3.781 -0.316 ----- -0.144 1.175 ----- RESID 303 (V): -2.996 -0.303 ----- -1.223 0.438 ----- RESID 304 (N): -6.714 -0.773 ----- 1.506 -1.189 ----- RESID 305 (P): ----- -0.868 ----- 1.782 -0.418 ----- RESID 306 (I): -3.190 0.336 ----- -1.382 1.346 ----- RESID 307 (A): 4.076 -0.037 ----- -1.366 3.162 ----- RESID 308 (S): ----- -0.351 ----- 0.519 -0.198 ----- RESID 309 (N): -0.507 0.069 ----- 1.307 0.924 ----- RESID 310 (A): -1.600 -0.241 ----- 1.383 0.424 ----- RESID 311 (T): -6.177 0.487 ----- -2.535 -1.127 ----- RESID 312 (P): ----- -0.240 ----- 1.014 -0.876 ----- RESID 313 (E): -1.935 -0.206 ----- 2.911 -1.060 ----- RESID 314 (G): 2.604 ----- ----- 1.725 ----- ----- RESID 315 (R): -3.025 -0.028 ----- 4.142 0.235 ----- RESID 316 (A): -7.173 -0.316 ----- 1.639 -0.771 ----- RESID 317 (K): -2.454 -0.235 ----- 1.453 0.402 ----- RESID 318 (N): -6.207 0.038 ----- 1.319 -0.722 ----- RESID 319 (R): -4.421 -0.295 ----- 0.345 -0.864 ----- RESID 320 (R): -3.576 0.401 ----- -0.926 0.112 ----- RESID 321 (V): -5.922 0.956 ----- -2.402 2.679 ----- RESID 322 (E): -1.702 0.241 ----- -1.768 1.733 ----- RESID 323 (I): -3.278 0.010 ----- 0.868 0.582 ----- RESID 324 (V): 3.194 0.132 ----- -0.156 2.169 ----- RESID 325 (V): -0.536 -0.183 ----- -0.150 0.612 ----- DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 114 Average Difference: 1.750 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 135 Average Difference: 0.075 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.898 ppm Count: 124 Average Difference: -0.781 +/- 1.738 ppm DATA CS_STAT_INFO CB RMS: 2.126 ppm Count: 109 Average Difference: -0.316 +/- 2.112 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.658 -0.281 RESID 197 (Q): CA 55.439 55.439 55.142 0.297 RESID 197 (Q): CB 29.761 29.761 30.269 -0.508 RESID 198 (A): N 127.887 127.887 124.673 3.214 RESID 198 (A): CA 50.344 50.344 51.041 -0.697 RESID 198 (A): CB 17.659 17.659 18.455 -0.796 RESID 200 (P): HA 4.432 4.432 4.438 -0.006 RESID 200 (P): CA 63.102 63.102 62.886 0.215 RESID 200 (P): CB 32.036 32.036 32.271 -0.235 RESID 201 (G): N 108.979 108.979 109.305 -0.326 RESID 201 (G): CA 44.250 44.250 44.882 -0.632 RESID 203 (P): HA 4.416 4.416 4.352 0.064 RESID 203 (P): CA 62.677 62.677 63.258 -0.581 RESID 203 (P): CB 31.706 31.706 32.041 -0.335 RESID 204 (A): N 124.349 124.349 126.693 -2.344 RESID 204 (A): HA 4.306 4.306 4.514 -0.208 RESID 204 (A): CA 52.248 52.248 51.978 0.270 RESID 204 (A): CB 19.019 19.019 18.628 0.391 RESID 205 (S): N 114.233 114.233 117.078 -2.845 RESID 205 (S): HA 4.499 4.499 4.477 0.022 RESID 205 (S): CA 57.731 57.731 57.884 -0.153 RESID 205 (S): CB 64.400 64.400 63.107 1.293 RESID 206 (G): N 110.371 110.371 115.000 -4.629 RESID 206 (G): CA 44.915 44.915 45.104 -0.189 RESID 208 (C): N 116.166 116.166 119.210 -3.044 RESID 208 (C): HA 4.685 4.685 4.905 -0.220 RESID 208 (C): CA 54.486 54.486 58.121 -3.635 RESID 208 (C): CB 40.730 40.730 29.090 11.640 RESID 209 (A): N 123.897 123.897 127.025 -3.128 RESID 209 (A): HA 4.120 4.120 4.576 -0.456 RESID 209 (A): CA 53.510 53.510 51.924 1.586 RESID 209 (A): CB 18.828 18.828 20.106 -1.278 RESID 210 (D): N 119.630 119.630 119.049 0.581 RESID 210 (D): HA 4.710 4.710 4.429 0.281 RESID 210 (D): CA 53.293 53.293 54.279 -0.986 RESID 210 (D): CB 39.730 39.730 40.285 -0.555 RESID 211 (L): N 121.167 121.167 122.027 -0.860 RESID 211 (L): HA 4.102 4.102 4.135 -0.033 RESID 211 (L): CA 57.840 57.840 56.120 1.720 RESID 211 (L): CB 42.578 42.578 42.251 0.327 RESID 212 (Q): N 118.389 118.389 120.072 -1.683 RESID 212 (Q): HA 3.827 3.827 4.156 -0.329 RESID 212 (Q): CA 59.127 59.127 56.705 2.422 RESID 212 (Q): CB 28.569 28.569 28.717 -0.148 RESID 213 (S): N 114.847 114.847 114.772 0.075 RESID 213 (S): HA 4.185 4.185 4.316 -0.131 RESID 213 (S): CA 56.081 56.081 58.600 -2.519 RESID 213 (S): CB 63.521 63.521 63.153 0.368 RESID 214 (A): N 125.343 125.343 124.184 1.159 RESID 214 (A): HA 4.254 4.254 4.347 -0.093 RESID 214 (A): CA 54.780 54.780 52.424 2.356 RESID 214 (A): CB 18.584 18.584 19.021 -0.437 RESID 215 (I): N 118.410 118.410 121.586 -3.176 RESID 215 (I): HA 3.705 3.705 3.896 -0.191 RESID 215 (I): CA 64.890 64.890 61.147 3.743 RESID 215 (I): CB 37.135 37.135 36.900 0.235 RESID 216 (N): N 121.431 121.431 121.590 -0.159 RESID 216 (N): HA 4.585 4.585 4.674 -0.089 RESID 216 (N): CA 55.280 55.280 53.420 1.860 RESID 216 (N): CB 36.702 36.702 37.535 -0.833 RESID 217 (A): N 122.377 122.377 122.793 -0.416 RESID 217 (A): HA 4.246 4.246 4.273 -0.027 RESID 217 (A): CA 54.374 54.374 52.787 1.587 RESID 217 (A): CB 18.000 18.000 18.658 -0.658 RESID 218 (V): N 116.094 116.094 119.916 -3.822 RESID 218 (V): HA 3.981 3.981 3.976 0.005 RESID 218 (V): CA 64.440 64.440 63.025 1.415 RESID 218 (V): CB 32.200 32.200 31.270 0.930 RESID 219 (T): N 109.092 109.092 113.465 -4.373 RESID 219 (T): HA 4.146 4.146 4.312 -0.166 RESID 219 (T): CA 63.510 63.510 62.312 1.198 RESID 219 (T): CB 68.350 68.350 69.180 -0.830 RESID 220 (G): N 110.455 110.455 110.066 0.389 RESID 220 (G): CA 46.240 46.240 44.595 1.645 RESID 221 (G): N 108.204 108.204 107.834 0.370 RESID 221 (G): CA 43.540 43.540 44.689 -1.149 RESID 222 (P): HA 4.638 4.638 4.797 -0.159 RESID 222 (P): CA 62.390 62.390 62.147 0.243 RESID 222 (P): CB 33.000 33.000 32.526 0.474 RESID 223 (I): N 123.089 123.089 120.984 2.105 RESID 223 (I): HA 4.039 4.039 4.360 -0.321 RESID 223 (I): CA 59.690 59.690 60.286 -0.597 RESID 223 (I): CB 36.510 36.510 37.013 -0.503 RESID 224 (A): N 130.426 130.426 129.743 0.683 RESID 224 (A): HA 4.781 4.781 4.751 0.030 RESID 224 (A): CA 51.779 51.779 51.262 0.517 RESID 224 (A): CB 21.240 21.240 19.483 1.758 RESID 225 (F): N 117.863 117.863 120.034 -2.171 RESID 225 (F): HA 4.700 4.700 5.026 -0.326 RESID 225 (F): CA 56.761 56.761 57.279 -0.518 RESID 225 (F): CB 41.967 41.967 41.217 0.750 RESID 226 (G): N 107.033 107.033 109.453 -2.420 RESID 226 (G): CA 44.486 44.486 45.141 -0.655 RESID 228 (D): N 117.058 117.058 120.392 -3.334 RESID 228 (D): HA 4.480 4.480 4.672 -0.192 RESID 228 (D): CA 54.210 54.210 54.474 -0.264 RESID 228 (D): CB 40.380 40.380 41.261 -0.881 RESID 229 (G): N 108.171 108.171 108.371 -0.200 RESID 229 (G): CA 45.747 45.747 44.636 1.111 RESID 230 (A): N 123.375 123.375 124.367 -0.992 RESID 230 (A): HA 4.477 4.477 4.903 -0.426 RESID 230 (A): CA 52.924 52.924 52.367 0.557 RESID 230 (A): CB 20.128 20.128 18.760 1.368 RESID 231 (S): N 112.879 112.879 115.320 -2.441 RESID 231 (S): HA 4.697 4.697 4.809 -0.112 RESID 231 (S): CA 57.150 57.150 57.840 -0.690 RESID 231 (S): CB 64.767 64.767 64.760 0.007 RESID 232 (L): N 123.466 123.466 121.421 2.045 RESID 232 (L): HA 3.774 3.774 4.448 -0.674 RESID 232 (L): CA 54.247 54.247 53.726 0.521 RESID 232 (L): CB 42.020 42.020 41.276 0.744 RESID 233 (I): N 118.405 118.405 117.179 1.226 RESID 233 (I): HA 4.445 4.445 4.581 -0.136 RESID 233 (I): CA 59.967 59.967 59.676 0.291 RESID 233 (I): CB 36.666 36.666 37.863 -1.197 RESID 234 (P): HA 4.175 4.175 4.404 -0.229 RESID 234 (P): CA 66.400 66.400 64.538 1.862 RESID 234 (P): CB 31.590 31.590 31.850 -0.260 RESID 235 (A): N 117.839 117.839 122.751 -4.912 RESID 235 (A): HA 4.161 4.161 4.436 -0.275 RESID 235 (A): CA 54.320 54.320 53.563 0.757 RESID 235 (A): CB 18.644 18.644 17.757 0.887 RESID 236 (A): N 118.179 118.179 121.939 -3.760 RESID 236 (A): HA 4.047 4.047 3.891 0.156 RESID 236 (A): CA 54.030 54.030 51.834 2.196 RESID 236 (A): CB 19.070 19.070 18.090 0.980 RESID 237 (Y): N 116.370 116.370 120.107 -3.737 RESID 237 (Y): HA 3.655 3.655 3.897 -0.242 RESID 237 (Y): CA 62.669 62.669 58.150 4.519 RESID 237 (Y): CB 36.626 36.626 38.273 -1.647 RESID 238 (E): N 117.717 117.717 120.104 -2.387 RESID 238 (E): HA 4.180 4.180 4.163 0.017 RESID 238 (E): CA 59.180 59.180 56.908 2.272 RESID 238 (E): CB 29.000 29.000 29.869 -0.869 RESID 239 (I): N 118.657 118.657 120.764 -2.107 RESID 239 (I): HA 3.542 3.542 3.904 -0.362 RESID 239 (I): CA 65.460 65.460 61.528 3.932 RESID 239 (I): CB 38.600 38.600 37.775 0.825 RESID 240 (L): N 119.111 119.111 121.768 -2.657 RESID 240 (L): HA 3.953 3.953 4.165 -0.212 RESID 240 (L): CA 57.730 57.730 55.185 2.545 RESID 240 (L): CB 41.790 41.790 41.460 0.330 RESID 241 (N): N 121.146 121.146 119.029 2.117 RESID 241 (N): HA 4.400 4.400 4.735 -0.335 RESID 241 (N): CA 56.200 56.200 54.139 2.061 RESID 241 (N): CB 36.750 36.750 38.750 -2.000 RESID 242 (R): N 120.168 120.168 120.820 -0.652 RESID 242 (R): HA 4.274 4.274 4.308 -0.034 RESID 242 (R): CA 59.280 59.280 56.401 2.879 RESID 242 (R): CB 31.240 31.240 29.986 1.254 RESID 243 (V): N 121.717 121.717 120.824 0.893 RESID 243 (V): HA 3.365 3.365 3.796 -0.431 RESID 243 (V): CA 67.490 67.490 62.845 4.645 RESID 243 (V): CB 31.104 31.104 31.727 -0.623 RESID 244 (A): N 120.953 120.953 123.651 -2.698 RESID 244 (A): HA 3.797 3.797 4.069 -0.272 RESID 244 (A): CA 55.500 55.500 53.372 2.128 RESID 244 (A): CB 17.992 17.992 18.794 -0.802 RESID 245 (D): N 116.527 116.527 120.294 -3.767 RESID 245 (D): HA 4.364 4.364 4.413 -0.049 RESID 245 (D): CA 57.840 57.840 54.515 3.325 RESID 245 (D): CB 40.200 40.200 41.301 -1.101 RESID 246 (K): N 119.099 119.099 120.423 -1.324 RESID 246 (K): HA 4.098 4.098 4.335 -0.237 RESID 246 (K): CA 58.100 58.100 56.343 1.758 RESID 246 (K): CB 31.389 31.389 32.089 -0.700 RESID 247 (L): N 117.724 117.724 122.233 -4.509 RESID 247 (L): HA 3.932 3.932 4.289 -0.357 RESID 247 (L): CA 57.450 57.450 55.414 2.036 RESID 247 (L): CB 41.200 41.200 41.586 -0.386 RESID 248 (K): N 118.214 118.214 120.955 -2.741 RESID 248 (K): HA 3.912 3.912 4.095 -0.183 RESID 248 (K): CA 59.130 59.130 57.071 2.059 RESID 248 (K): CB 32.180 32.180 32.158 0.022 RESID 249 (A): N 118.186 118.186 122.997 -4.811 RESID 249 (A): HA 4.288 4.288 4.213 0.075 RESID 249 (A): CA 52.800 52.800 52.755 0.045 RESID 249 (A): CB 18.728 18.728 18.875 -0.147 RESID 250 (C): N 116.796 116.796 121.015 -4.219 RESID 250 (C): HA 5.141 5.141 4.847 0.294 RESID 250 (C): CA 52.688 52.688 57.273 -4.585 RESID 250 (C): CB 41.797 41.797 27.522 14.275 RESID 251 (P): HA 4.375 4.375 4.481 -0.106 RESID 251 (P): CA 64.520 64.520 63.620 0.900 RESID 251 (P): CB 31.680 31.680 31.813 -0.133 RESID 252 (D): N 115.318 115.318 120.430 -5.112 RESID 252 (D): HA 4.776 4.776 4.533 0.243 RESID 252 (D): CA 54.470 54.470 54.024 0.446 RESID 252 (D): CB 40.969 40.969 41.115 -0.146 RESID 253 (A): N 123.618 123.618 124.291 -0.673 RESID 253 (A): HA 4.262 4.262 4.523 -0.261 RESID 253 (A): CA 52.758 52.758 51.471 1.287 RESID 253 (A): CB 19.378 19.378 19.810 -0.432 RESID 254 (R): N 121.112 121.112 121.472 -0.360 RESID 254 (R): HA 5.067 5.067 4.842 0.225 RESID 254 (R): CA 54.238 54.238 55.407 -1.169 RESID 254 (R): CB 32.184 32.184 31.039 1.145 RESID 255 (V): N 114.641 114.641 122.434 -7.793 RESID 255 (V): HA 5.165 5.165 4.831 0.334 RESID 255 (V): CA 58.824 58.824 61.479 -2.655 RESID 255 (V): CB 35.870 35.870 32.841 3.029 RESID 256 (T): N 123.180 123.180 122.292 0.888 RESID 256 (T): HA 4.858 4.858 4.645 0.213 RESID 256 (T): CA 61.924 61.924 62.438 -0.514 RESID 256 (T): CB 70.417 70.417 68.866 1.551 RESID 257 (I): N 127.385 127.385 128.770 -1.385 RESID 257 (I): HA 4.530 4.530 4.555 -0.025 RESID 257 (I): CA 58.711 58.711 60.394 -1.683 RESID 257 (I): CB 36.400 36.400 38.479 -2.079 RESID 258 (N): N 125.798 125.798 126.019 -0.221 RESID 258 (N): HA 5.490 5.490 5.183 0.307 RESID 258 (N): CA 51.600 51.600 52.048 -0.448 RESID 258 (N): CB 41.320 41.320 39.333 1.987 RESID 259 (G): N 109.882 109.882 110.815 -0.933 RESID 259 (G): CA 44.130 44.130 44.474 -0.344 RESID 260 (Y): N 118.593 118.593 118.772 -0.179 RESID 260 (Y): HA 5.542 5.542 4.999 0.543 RESID 260 (Y): CA 57.140 57.140 56.948 0.192 RESID 260 (Y): CB 44.718 44.718 40.734 3.984 RESID 261 (T): N 112.242 112.242 115.379 -3.137 RESID 261 (T): HA 4.328 4.328 4.448 -0.120 RESID 261 (T): CA 59.720 59.720 61.747 -2.027 RESID 261 (T): CB 71.480 71.480 69.597 1.883 RESID 262 (D): N 117.333 117.333 123.127 -5.794 RESID 262 (D): HA 4.711 4.711 4.911 -0.200 RESID 262 (D): CA 54.083 54.083 53.497 0.586 RESID 262 (D): CB 41.565 41.565 42.393 -0.828 RESID 263 (N): N 113.654 113.654 121.844 -8.190 RESID 263 (N): HA 4.784 4.784 4.693 0.091 RESID 263 (N): CA 52.209 52.209 53.088 -0.879 RESID 263 (N): CB 38.150 38.150 38.418 -0.268 RESID 264 (T): N 114.460 114.460 116.301 -1.841 RESID 264 (T): HA 4.093 4.093 4.305 -0.212 RESID 264 (T): CA 63.363 63.363 63.165 0.198 RESID 264 (T): CB 69.800 69.800 69.328 0.472 RESID 265 (G): N 109.094 109.094 109.560 -0.466 RESID 265 (G): CA 44.469 44.469 44.388 0.081 RESID 266 (S): N 114.686 114.686 116.816 -2.130 RESID 266 (S): HA 4.630 4.630 4.684 -0.054 RESID 266 (S): CA 57.020 57.020 57.882 -0.862 RESID 266 (S): CB 64.340 64.340 64.414 -0.074 RESID 268 (G): N 104.851 104.851 110.292 -5.441 RESID 268 (G): CA 46.240 46.240 45.124 1.116 RESID 269 (I): N 118.487 118.487 120.771 -2.284 RESID 269 (I): HA 4.216 4.216 4.158 0.058 RESID 269 (I): CA 61.600 61.600 60.927 0.673 RESID 269 (I): CB 38.620 38.620 38.252 0.368 RESID 270 (N): N 120.261 120.261 119.449 0.812 RESID 270 (N): HA 4.542 4.542 4.529 0.013 RESID 270 (N): CA 55.530 55.530 53.640 1.890 RESID 270 (N): CB 38.270 38.270 38.325 -0.055 RESID 271 (I): N 120.387 120.387 121.189 -0.802 RESID 271 (I): HA 3.594 3.594 4.026 -0.432 RESID 271 (I): CA 67.425 67.425 62.861 4.564 RESID 271 (I): CB 35.160 35.160 36.220 -1.060 RESID 272 (P): HA 4.455 4.455 4.193 0.262 RESID 272 (P): CA 65.930 65.930 64.707 1.223 RESID 272 (P): CB 30.300 30.300 31.422 -1.122 RESID 273 (L): N 119.501 119.501 120.714 -1.213 RESID 273 (L): HA 4.178 4.178 4.242 -0.064 RESID 273 (L): CA 58.310 58.310 55.605 2.705 RESID 273 (L): CB 42.370 42.370 41.472 0.898 RESID 274 (S): N 115.306 115.306 116.707 -1.401 RESID 274 (S): HA 3.759 3.759 4.139 -0.380 RESID 274 (S): CA 62.066 62.066 59.281 2.785 RESID 275 (A): N 127.532 127.532 125.487 2.045 RESID 275 (A): HA 3.858 3.858 4.148 -0.290 RESID 275 (A): CA 54.780 54.780 52.923 1.857 RESID 275 (A): CB 17.477 17.477 18.416 -0.940 RESID 276 (Q): N 120.144 120.144 118.646 1.498 RESID 276 (Q): HA 4.072 4.072 4.190 -0.118 RESID 276 (Q): CA 58.534 58.534 57.077 1.457 RESID 276 (Q): CB 27.601 27.601 28.594 -0.993 RESID 277 (R): N 118.459 118.459 121.140 -2.681 RESID 277 (R): HA 3.854 3.854 4.158 -0.304 RESID 277 (R): CA 60.070 60.070 57.606 2.464 RESID 277 (R): CB 28.708 28.708 29.034 -0.326 RESID 278 (A): N 119.120 119.120 123.278 -4.158 RESID 278 (A): HA 3.986 3.986 4.191 -0.205 RESID 278 (A): CA 55.013 55.013 53.588 1.425 RESID 278 (A): CB 18.092 18.092 18.554 -0.462 RESID 279 (K): N 119.187 119.187 120.354 -1.167 RESID 279 (K): HA 3.962 3.962 4.223 -0.261 RESID 279 (K): CA 59.201 59.201 57.915 1.286 RESID 279 (K): CB 32.410 32.410 32.181 0.229 RESID 280 (I): N 118.993 118.993 121.549 -2.556 RESID 280 (I): HA 3.961 3.961 3.966 -0.005 RESID 280 (I): CA 65.018 65.018 62.634 2.384 RESID 280 (I): CB 38.270 38.270 37.946 0.324 RESID 281 (V): N 119.358 119.358 121.203 -1.845 RESID 281 (V): HA 3.618 3.618 3.897 -0.279 RESID 281 (V): CA 66.677 66.677 64.105 2.572 RESID 281 (V): CB 31.316 31.316 31.553 -0.237 RESID 282 (A): N 123.408 123.408 124.135 -0.727 RESID 282 (A): HA 3.852 3.852 4.088 -0.236 RESID 282 (A): CA 56.070 56.070 53.673 2.397 RESID 282 (A): CB 19.535 19.535 18.649 0.886 RESID 283 (D): N 116.302 116.302 118.470 -2.168 RESID 283 (D): HA 4.278 4.278 4.432 -0.154 RESID 283 (D): CA 57.020 57.020 54.399 2.621 RESID 283 (D): CB 39.683 39.683 40.827 -1.144 RESID 284 (Y): N 122.837 122.837 121.071 1.766 RESID 284 (Y): HA 4.175 4.175 4.395 -0.220 RESID 284 (Y): CA 62.410 62.410 59.029 3.381 RESID 284 (Y): CB 38.390 38.390 38.708 -0.318 RESID 285 (L): N 117.871 117.871 120.361 -2.490 RESID 285 (L): HA 3.825 3.825 4.164 -0.339 RESID 285 (L): CA 58.334 58.334 55.211 3.123 RESID 285 (L): CB 41.080 41.080 41.460 -0.380 RESID 286 (V): N 121.020 121.020 121.005 0.015 RESID 286 (V): HA 4.365 4.365 3.953 0.412 RESID 286 (V): CA 65.290 65.290 63.314 1.976 RESID 286 (V): CB 31.830 31.830 31.330 0.500 RESID 287 (A): N 125.605 125.605 122.927 2.678 RESID 287 (A): HA 4.097 4.097 4.124 -0.027 RESID 287 (A): CA 54.656 54.656 53.349 1.308 RESID 287 (A): CB 16.985 16.985 18.459 -1.474 RESID 288 (R): N 114.868 114.868 119.457 -4.589 RESID 288 (R): HA 4.187 4.187 4.265 -0.078 RESID 288 (R): CA 53.510 53.510 55.710 -2.200 RESID 288 (R): CB 28.900 28.900 30.157 -1.257 RESID 289 (G): N 105.902 105.902 108.948 -3.046 RESID 289 (G): CA 45.170 45.170 44.422 0.748 RESID 290 (V): N 123.863 123.863 121.626 2.237 RESID 290 (V): HA 3.670 3.670 4.166 -0.496 RESID 290 (V): CA 62.978 62.978 61.645 1.333 RESID 290 (V): CB 31.240 31.240 32.200 -0.960 RESID 291 (A): N 130.779 130.779 130.979 -0.200 RESID 291 (A): HA 4.113 4.113 4.452 -0.339 RESID 291 (A): CA 52.807 52.807 51.647 1.160 RESID 291 (A): CB 18.490 18.490 19.322 -0.832 RESID 292 (G): N 112.046 112.046 110.787 1.259 RESID 292 (G): CA 47.561 47.561 45.118 2.443 RESID 293 (D): N 115.754 115.754 119.166 -3.412 RESID 293 (D): HA 4.658 4.658 4.483 0.175 RESID 293 (D): CA 54.210 54.210 54.040 0.170 RESID 293 (D): CB 38.751 38.751 40.758 -2.007 RESID 294 (H): N 117.998 117.998 117.236 0.762 RESID 294 (H): HA 4.639 4.639 4.752 -0.113 RESID 294 (H): CA 55.295 55.295 55.754 -0.459 RESID 294 (H): CB 28.190 28.190 30.430 -2.240 RESID 295 (I): N 118.649 118.649 122.188 -3.539 RESID 295 (I): HA 4.813 4.813 4.508 0.305 RESID 295 (I): CA 60.300 60.300 60.657 -0.357 RESID 295 (I): CB 41.260 41.260 38.390 2.870 RESID 296 (A): N 130.487 130.487 129.704 0.783 RESID 296 (A): HA 4.886 4.886 4.773 0.113 RESID 296 (A): CA 50.340 50.340 51.367 -1.027 RESID 296 (A): CB 21.650 21.650 19.593 2.058 RESID 297 (T): N 113.543 113.543 115.720 -2.177 RESID 297 (T): HA 5.045 5.045 4.905 0.140 RESID 297 (T): CA 60.060 60.060 61.805 -1.745 RESID 297 (T): CB 70.543 70.543 69.551 0.992 RESID 298 (V): N 124.654 124.654 124.093 0.561 RESID 298 (V): HA 4.196 4.196 4.380 -0.184 RESID 298 (V): CA 61.710 61.710 61.421 0.289 RESID 298 (V): CB 35.340 35.340 34.145 1.195 RESID 299 (G): N 113.806 113.806 114.628 -0.822 RESID 299 (G): CA 45.590 45.590 44.457 1.133 RESID 300 (L): N 125.413 125.413 123.817 1.596 RESID 300 (L): HA 4.329 4.329 4.472 -0.143 RESID 300 (L): CA 54.210 54.210 55.208 -0.998 RESID 300 (L): CB 41.790 41.790 41.542 0.248 RESID 301 (G): N 108.917 108.917 109.760 -0.843 RESID 301 (G): CA 46.197 46.197 44.787 1.410 RESID 302 (S): N 120.406 120.406 117.212 3.194 RESID 302 (S): HA 4.658 4.658 4.958 -0.300 RESID 302 (S): CA 58.025 58.025 58.211 -0.185 RESID 302 (S): CB 64.348 64.348 63.327 1.022 RESID 303 (V): N 118.119 118.119 120.966 -2.847 RESID 303 (V): HA 4.132 4.132 4.340 -0.208 RESID 303 (V): CA 61.480 61.480 62.282 -0.802 RESID 303 (V): CB 32.500 32.500 31.873 0.627 RESID 304 (N): N 114.780 114.780 121.181 -6.401 RESID 304 (N): HA 4.350 4.350 5.129 -0.779 RESID 304 (N): CA 53.230 53.230 51.907 1.323 RESID 304 (N): CB 38.390 38.390 39.030 -0.640 RESID 305 (P): HA 4.336 4.336 4.796 -0.460 RESID 305 (P): CA 63.910 63.910 62.764 1.146 RESID 305 (P): CB 30.701 30.701 32.488 -1.787 RESID 306 (I): N 116.453 116.453 117.677 -1.224 RESID 306 (I): HA 4.256 4.256 4.758 -0.502 RESID 306 (I): CA 60.890 60.890 61.037 -0.147 RESID 306 (I): CB 39.000 39.000 38.331 0.668 RESID 307 (A): N 127.341 127.341 123.502 3.839 RESID 307 (A): HA 4.542 4.542 4.597 -0.055 RESID 307 (A): CA 49.907 49.907 51.526 -1.619 RESID 307 (A): CB 23.023 23.023 19.938 3.086 RESID 308 (S): HA 4.251 4.251 4.568 -0.317 RESID 308 (S): CA 57.980 57.980 57.566 0.414 RESID 308 (S): CB 63.478 63.478 63.942 -0.464 RESID 309 (N): N 123.646 123.646 125.799 -2.153 RESID 309 (N): HA 4.784 4.784 4.748 0.036 RESID 309 (N): CA 54.492 54.492 53.349 1.143 RESID 309 (N): CB 39.560 39.560 38.306 1.254 RESID 310 (A): N 122.194 122.194 123.788 -1.594 RESID 310 (A): HA 4.245 4.245 4.374 -0.129 RESID 310 (A): CA 53.563 53.563 52.646 0.917 RESID 310 (A): CB 19.267 19.267 18.340 0.927 RESID 311 (T): N 105.411 105.411 112.339 -6.928 RESID 311 (T): HA 5.040 5.040 4.599 0.441 RESID 311 (T): CA 57.064 57.064 59.113 -2.049 RESID 311 (T): CB 69.800 69.800 71.129 -1.329 RESID 312 (P): HA 4.142 4.142 4.306 -0.164 RESID 312 (P): CA 65.230 65.230 64.210 1.020 RESID 312 (P): CB 31.320 31.320 32.001 -0.681 RESID 313 (E): N 118.377 118.377 119.548 -1.171 RESID 313 (E): HA 4.066 4.066 4.256 -0.190 RESID 313 (E): CA 59.720 59.720 57.701 2.019 RESID 313 (E): CB 28.430 28.430 28.735 -0.305 RESID 314 (G): N 111.905 111.905 110.081 1.824 RESID 314 (G): CA 46.818 46.818 44.801 2.017 RESID 315 (R): N 119.012 119.012 121.503 -2.491 RESID 315 (R): HA 4.048 4.048 4.234 -0.186 RESID 315 (R): CA 60.601 60.601 56.209 4.392 RESID 315 (R): CB 30.600 30.600 30.461 0.139 RESID 316 (A): N 116.527 116.527 123.417 -6.890 RESID 316 (A): HA 3.950 3.950 4.327 -0.377 RESID 316 (A): CA 54.564 54.564 52.947 1.617 RESID 316 (A): CB 17.895 17.895 18.850 -0.955 RESID 317 (K): N 117.255 117.255 120.709 -3.454 RESID 317 (K): HA 4.038 4.038 4.267 -0.229 RESID 317 (K): CA 57.621 57.621 56.171 1.450 RESID 317 (K): CB 32.510 32.510 32.166 0.344 RESID 318 (N): N 114.158 114.158 118.434 -4.276 RESID 318 (N): HA 4.566 4.566 4.533 0.033 RESID 318 (N): CA 54.640 54.640 53.503 1.137 RESID 318 (N): CB 37.809 37.809 38.536 -0.727 RESID 319 (R): N 118.146 118.146 122.264 -4.118 RESID 319 (R): HA 4.210 4.210 4.563 -0.353 RESID 319 (R): CA 56.000 56.000 55.816 0.184 RESID 319 (R): CB 29.168 29.168 30.064 -0.895 RESID 320 (R): N 121.512 121.512 124.940 -3.428 RESID 320 (R): HA 5.519 5.519 5.227 0.292 RESID 320 (R): CA 54.560 54.560 55.411 -0.851 RESID 320 (R): CB 32.000 32.000 32.056 -0.056 RESID 321 (V): N 116.321 116.321 122.414 -6.093 RESID 321 (V): HA 5.637 5.637 4.726 0.911 RESID 321 (V): CA 59.400 59.400 61.663 -2.263 RESID 321 (V): CB 36.540 36.540 34.180 2.360 RESID 322 (E): N 123.621 123.621 124.557 -0.936 RESID 322 (E): HA 5.040 5.040 4.826 0.214 RESID 322 (E): CA 54.600 54.600 56.324 -1.724 RESID 322 (E): CB 33.174 33.174 31.679 1.495 RESID 323 (I): N 121.679 121.679 124.278 -2.599 RESID 323 (I): HA 4.466 4.466 4.516 -0.050 RESID 323 (I): CA 61.390 61.390 60.544 0.846 RESID 323 (I): CB 38.970 38.970 38.368 0.602 RESID 324 (V): N 130.199 130.199 127.472 2.727 RESID 324 (V): HA 4.719 4.719 4.567 0.152 RESID 324 (V): CA 61.240 61.240 61.127 0.113 RESID 324 (V): CB 34.700 34.700 32.079 2.621 RESID 325 (V): N 126.689 126.689 127.184 -0.495 RESID 325 (V): HA 4.303 4.303 4.352 -0.049 RESID 325 (V): CA 61.926 61.926 61.902 0.024 RESID 325 (V): CB 32.650 32.650 32.202 0.448 N HA C CA CB H RESID 198 (A): 3.214 ----- ----- -0.697 -0.796 ----- RESID 200 (P): ----- -0.006 ----- 0.215 -0.235 ----- RESID 201 (G): -0.326 ----- ----- -0.632 ----- ----- RESID 203 (P): ----- 0.064 ----- -0.581 -0.335 ----- RESID 204 (A): -2.344 -0.208 ----- 0.270 0.391 ----- RESID 205 (S): -2.845 0.022 ----- -0.153 1.293 ----- RESID 206 (G): -4.629 ----- ----- -0.189 ----- ----- RESID 208 (C): -3.044 -0.220 ----- -3.635 11.640 ----- RESID 209 (A): -3.128 -0.456 ----- 1.586 -1.278 ----- RESID 210 (D): 0.581 0.281 ----- -0.986 -0.555 ----- RESID 211 (L): -0.860 -0.033 ----- 1.720 0.327 ----- RESID 212 (Q): -1.683 -0.329 ----- 2.422 -0.148 ----- RESID 213 (S): 0.075 -0.131 ----- -2.519 0.368 ----- RESID 214 (A): 1.159 -0.093 ----- 2.356 -0.437 ----- RESID 215 (I): -3.176 -0.191 ----- 3.743 0.235 ----- RESID 216 (N): -0.159 -0.089 ----- 1.860 -0.833 ----- RESID 217 (A): -0.416 -0.027 ----- 1.587 -0.658 ----- RESID 218 (V): -3.822 0.005 ----- 1.415 0.930 ----- RESID 219 (T): -4.373 -0.166 ----- 1.198 -0.830 ----- RESID 220 (G): 0.389 ----- ----- 1.645 ----- ----- RESID 221 (G): 0.370 ----- ----- -1.149 ----- ----- RESID 222 (P): ----- -0.159 ----- 0.243 0.474 ----- RESID 223 (I): 2.105 -0.321 ----- -0.597 -0.503 ----- RESID 224 (A): 0.683 0.030 ----- 0.517 1.758 ----- RESID 225 (F): -2.171 -0.326 ----- -0.518 0.750 ----- RESID 226 (G): -2.420 ----- ----- -0.655 ----- ----- RESID 228 (D): -3.334 -0.192 ----- -0.264 -0.881 ----- RESID 229 (G): -0.200 ----- ----- 1.111 ----- ----- RESID 230 (A): -0.992 -0.426 ----- 0.557 1.368 ----- RESID 231 (S): -2.441 -0.112 ----- -0.690 0.007 ----- RESID 232 (L): 2.045 -0.674 ----- 0.521 0.744 ----- RESID 233 (I): 1.226 -0.136 ----- 0.291 -1.197 ----- RESID 234 (P): ----- -0.229 ----- 1.862 -0.260 ----- RESID 235 (A): -4.912 -0.275 ----- 0.757 0.887 ----- RESID 236 (A): -3.760 0.156 ----- 2.196 0.980 ----- RESID 237 (Y): -3.737 -0.242 ----- 4.519 -1.647 ----- RESID 238 (E): -2.387 0.017 ----- 2.272 -0.869 ----- RESID 239 (I): -2.107 -0.362 ----- 3.932 0.825 ----- RESID 240 (L): -2.657 -0.212 ----- 2.545 0.330 ----- RESID 241 (N): 2.117 -0.335 ----- 2.061 -2.000 ----- RESID 242 (R): -0.652 -0.034 ----- 2.879 1.254 ----- RESID 243 (V): 0.893 -0.431 ----- 4.645 -0.623 ----- RESID 244 (A): -2.698 -0.272 ----- 2.128 -0.802 ----- RESID 245 (D): -3.767 -0.049 ----- 3.325 -1.101 ----- RESID 246 (K): -1.324 -0.237 ----- 1.758 -0.700 ----- RESID 247 (L): -4.509 -0.357 ----- 2.036 -0.386 ----- RESID 248 (K): -2.741 -0.183 ----- 2.059 0.022 ----- RESID 249 (A): -4.811 0.075 ----- 0.045 -0.147 ----- RESID 250 (C): -4.219 0.294 ----- -4.585 14.275 ----- RESID 251 (P): ----- -0.106 ----- 0.900 -0.133 ----- RESID 252 (D): -5.112 0.243 ----- 0.446 -0.146 ----- RESID 253 (A): -0.673 -0.261 ----- 1.287 -0.432 ----- RESID 254 (R): -0.360 0.225 ----- -1.169 1.145 ----- RESID 255 (V): -7.793 0.334 ----- -2.655 3.029 ----- RESID 256 (T): 0.888 0.213 ----- -0.514 1.551 ----- RESID 257 (I): -1.385 -0.025 ----- -1.683 -2.079 ----- RESID 258 (N): -0.221 0.307 ----- -0.448 1.987 ----- RESID 259 (G): -0.933 ----- ----- -0.344 ----- ----- RESID 260 (Y): -0.179 0.543 ----- 0.192 3.984 ----- RESID 261 (T): -3.137 -0.120 ----- -2.027 1.883 ----- RESID 262 (D): -5.794 -0.200 ----- 0.586 -0.828 ----- RESID 263 (N): -8.190 0.091 ----- -0.879 -0.268 ----- RESID 264 (T): -1.841 -0.212 ----- 0.198 0.472 ----- RESID 265 (G): -0.466 ----- ----- 0.081 ----- ----- RESID 266 (S): -2.130 -0.054 ----- -0.862 -0.074 ----- RESID 268 (G): -5.441 ----- ----- 1.116 ----- ----- RESID 269 (I): -2.284 0.058 ----- 0.673 0.368 ----- RESID 270 (N): 0.812 0.013 ----- 1.890 -0.055 ----- RESID 271 (I): -0.802 -0.432 ----- 4.564 -1.060 ----- RESID 272 (P): ----- 0.262 ----- 1.223 -1.122 ----- RESID 273 (L): -1.213 -0.064 ----- 2.705 0.898 ----- RESID 274 (S): -1.401 -0.380 ----- 2.785 ----- ----- RESID 275 (A): 2.045 -0.290 ----- 1.857 -0.940 ----- RESID 276 (Q): 1.498 -0.118 ----- 1.457 -0.993 ----- RESID 277 (R): -2.681 -0.304 ----- 2.464 -0.326 ----- RESID 278 (A): -4.158 -0.205 ----- 1.425 -0.462 ----- RESID 279 (K): -1.167 -0.261 ----- 1.286 0.229 ----- RESID 280 (I): -2.556 -0.005 ----- 2.384 0.324 ----- RESID 281 (V): -1.845 -0.279 ----- 2.572 -0.237 ----- RESID 282 (A): -0.727 -0.236 ----- 2.397 0.886 ----- RESID 283 (D): -2.168 -0.154 ----- 2.621 -1.144 ----- RESID 284 (Y): 1.766 -0.220 ----- 3.381 -0.318 ----- RESID 285 (L): -2.490 -0.339 ----- 3.123 -0.380 ----- RESID 286 (V): 0.015 0.412 ----- 1.976 0.500 ----- RESID 287 (A): 2.678 -0.027 ----- 1.308 -1.474 ----- RESID 288 (R): -4.589 -0.078 ----- -2.200 -1.257 ----- RESID 289 (G): -3.046 ----- ----- 0.748 ----- ----- RESID 290 (V): 2.237 -0.496 ----- 1.333 -0.960 ----- RESID 291 (A): -0.200 -0.339 ----- 1.160 -0.832 ----- RESID 292 (G): 1.259 ----- ----- 2.443 ----- ----- RESID 293 (D): -3.412 0.175 ----- 0.170 -2.007 ----- RESID 294 (H): 0.762 -0.113 ----- -0.459 -2.240 ----- RESID 295 (I): -3.539 0.305 ----- -0.357 2.870 ----- RESID 296 (A): 0.783 0.113 ----- -1.027 2.058 ----- RESID 297 (T): -2.177 0.140 ----- -1.745 0.992 ----- RESID 298 (V): 0.561 -0.184 ----- 0.289 1.195 ----- RESID 299 (G): -0.822 ----- ----- 1.133 ----- ----- RESID 300 (L): 1.596 -0.143 ----- -0.998 0.248 ----- RESID 301 (G): -0.843 ----- ----- 1.410 ----- ----- RESID 302 (S): 3.194 -0.300 ----- -0.185 1.022 ----- RESID 303 (V): -2.847 -0.208 ----- -0.802 0.627 ----- RESID 304 (N): -6.401 -0.779 ----- 1.323 -0.640 ----- RESID 305 (P): ----- -0.460 ----- 1.146 -1.787 ----- RESID 306 (I): -1.224 -0.502 ----- -0.147 0.668 ----- RESID 307 (A): 3.839 -0.055 ----- -1.619 3.086 ----- RESID 308 (S): ----- -0.317 ----- 0.414 -0.464 ----- RESID 309 (N): -2.153 0.036 ----- 1.143 1.254 ----- RESID 310 (A): -1.594 -0.129 ----- 0.917 0.927 ----- RESID 311 (T): -6.928 0.441 ----- -2.049 -1.329 ----- RESID 312 (P): ----- -0.164 ----- 1.020 -0.681 ----- RESID 313 (E): -1.171 -0.190 ----- 2.019 -0.305 ----- RESID 314 (G): 1.824 ----- ----- 2.017 ----- ----- RESID 315 (R): -2.491 -0.186 ----- 4.392 0.139 ----- RESID 316 (A): -6.890 -0.377 ----- 1.617 -0.955 ----- RESID 317 (K): -3.454 -0.229 ----- 1.450 0.344 ----- RESID 318 (N): -4.276 0.033 ----- 1.137 -0.727 ----- RESID 319 (R): -4.118 -0.353 ----- 0.184 -0.895 ----- RESID 320 (R): -3.428 0.292 ----- -0.851 -0.056 ----- RESID 321 (V): -6.093 0.911 ----- -2.263 2.360 ----- RESID 322 (E): -0.936 0.214 ----- -1.724 1.495 ----- RESID 323 (I): -2.599 -0.050 ----- 0.846 0.602 ----- RESID 324 (V): 2.727 0.152 ----- 0.113 2.621 ----- RESID 325 (V): -0.495 -0.049 ----- 0.024 0.448 ----- DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 114 Average Difference: 1.633 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 135 Average Difference: 0.079 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.839 ppm Count: 124 Average Difference: -0.751 +/- 1.686 ppm DATA CS_STAT_INFO CB RMS: 2.115 ppm Count: 109 Average Difference: -0.309 +/- 2.102 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.463 -0.086 RESID 197 (Q): CA 55.439 55.439 55.528 -0.089 RESID 197 (Q): CB 29.761 29.761 29.952 -0.191 RESID 198 (A): N 127.887 127.887 126.511 1.376 RESID 198 (A): CA 50.344 50.344 50.663 -0.319 RESID 198 (A): CB 17.659 17.659 18.603 -0.944 RESID 200 (P): HA 4.432 4.432 4.437 -0.005 RESID 200 (P): CA 63.102 63.102 62.864 0.238 RESID 200 (P): CB 32.036 32.036 32.380 -0.344 RESID 201 (G): N 108.979 108.979 108.721 0.258 RESID 201 (G): CA 44.250 44.250 44.078 0.172 RESID 203 (P): HA 4.416 4.416 4.147 0.269 RESID 203 (P): CA 62.677 62.677 63.387 -0.710 RESID 203 (P): CB 31.706 31.706 31.438 0.268 RESID 204 (A): N 124.349 124.349 126.148 -1.799 RESID 204 (A): HA 4.306 4.306 4.121 0.185 RESID 204 (A): CA 52.248 52.248 51.680 0.568 RESID 204 (A): CB 19.019 19.019 18.337 0.682 RESID 205 (S): N 114.233 114.233 118.291 -4.058 RESID 205 (S): HA 4.499 4.499 4.461 0.038 RESID 205 (S): CA 57.731 57.731 57.901 -0.170 RESID 205 (S): CB 64.400 64.400 63.653 0.747 RESID 206 (G): N 110.371 110.371 113.118 -2.747 RESID 206 (G): CA 44.915 44.915 44.055 0.860 RESID 208 (C): N 116.166 116.166 119.273 -3.107 RESID 208 (C): HA 4.685 4.685 4.700 -0.015 RESID 208 (C): CA 54.486 54.486 58.273 -3.787 RESID 208 (C): CB 40.730 40.730 29.003 11.727 RESID 209 (A): N 123.897 123.897 123.456 0.441 RESID 209 (A): HA 4.120 4.120 4.704 -0.584 RESID 209 (A): CA 53.510 53.510 52.428 1.081 RESID 209 (A): CB 18.828 18.828 19.338 -0.510 RESID 210 (D): N 119.630 119.630 120.029 -0.399 RESID 210 (D): HA 4.710 4.710 4.735 -0.025 RESID 210 (D): CA 53.293 53.293 53.836 -0.543 RESID 210 (D): CB 39.730 39.730 41.128 -1.398 RESID 211 (L): N 121.167 121.167 123.191 -2.024 RESID 211 (L): HA 4.102 4.102 4.225 -0.123 RESID 211 (L): CA 57.840 57.840 56.061 1.779 RESID 211 (L): CB 42.578 42.578 42.182 0.396 RESID 212 (Q): N 118.389 118.389 119.504 -1.115 RESID 212 (Q): HA 3.827 3.827 4.165 -0.338 RESID 212 (Q): CA 59.127 59.127 56.668 2.459 RESID 212 (Q): CB 28.569 28.569 28.587 -0.018 RESID 213 (S): N 114.847 114.847 114.821 0.026 RESID 213 (S): HA 4.185 4.185 4.335 -0.150 RESID 213 (S): CA 56.081 56.081 58.501 -2.420 RESID 213 (S): CB 63.521 63.521 63.156 0.365 RESID 214 (A): N 125.343 125.343 124.351 0.992 RESID 214 (A): HA 4.254 4.254 4.320 -0.066 RESID 214 (A): CA 54.780 54.780 52.544 2.236 RESID 214 (A): CB 18.584 18.584 18.959 -0.375 RESID 215 (I): N 118.410 118.410 121.403 -2.993 RESID 215 (I): HA 3.705 3.705 3.895 -0.190 RESID 215 (I): CA 64.890 64.890 61.099 3.791 RESID 215 (I): CB 37.135 37.135 36.837 0.298 RESID 216 (N): N 121.431 121.431 121.737 -0.306 RESID 216 (N): HA 4.585 4.585 4.646 -0.061 RESID 216 (N): CA 55.280 55.280 53.524 1.756 RESID 216 (N): CB 36.702 36.702 37.561 -0.859 RESID 217 (A): N 122.377 122.377 122.641 -0.264 RESID 217 (A): HA 4.246 4.246 4.270 -0.024 RESID 217 (A): CA 54.374 54.374 52.746 1.628 RESID 217 (A): CB 18.000 18.000 18.659 -0.659 RESID 218 (V): N 116.094 116.094 119.917 -3.823 RESID 218 (V): HA 3.981 3.981 3.961 0.020 RESID 218 (V): CA 64.440 64.440 63.002 1.438 RESID 218 (V): CB 32.200 32.200 31.227 0.973 RESID 219 (T): N 109.092 109.092 113.172 -4.080 RESID 219 (T): HA 4.146 4.146 4.263 -0.117 RESID 219 (T): CA 63.510 63.510 62.499 1.011 RESID 219 (T): CB 68.350 68.350 69.099 -0.749 RESID 220 (G): N 110.455 110.455 110.681 -0.226 RESID 220 (G): CA 46.240 46.240 44.546 1.694 RESID 221 (G): N 108.204 108.204 108.058 0.146 RESID 221 (G): CA 43.540 43.540 44.778 -1.238 RESID 222 (P): HA 4.638 4.638 4.891 -0.253 RESID 222 (P): CA 62.390 62.390 61.948 0.442 RESID 222 (P): CB 33.000 33.000 32.578 0.422 RESID 223 (I): N 123.089 123.089 121.315 1.774 RESID 223 (I): HA 4.039 4.039 4.167 -0.128 RESID 223 (I): CA 59.690 59.690 60.449 -0.759 RESID 223 (I): CB 36.510 36.510 36.478 0.032 RESID 224 (A): N 130.426 130.426 130.238 0.188 RESID 224 (A): HA 4.781 4.781 4.558 0.223 RESID 224 (A): CA 51.779 51.779 51.501 0.279 RESID 224 (A): CB 21.240 21.240 19.196 2.044 RESID 225 (F): N 117.863 117.863 120.119 -2.256 RESID 225 (F): HA 4.700 4.700 4.752 -0.052 RESID 225 (F): CA 56.761 56.761 57.574 -0.813 RESID 225 (F): CB 41.967 41.967 40.892 1.075 RESID 226 (G): N 107.033 107.033 111.842 -4.809 RESID 226 (G): CA 44.486 44.486 45.161 -0.675 RESID 228 (D): N 117.058 117.058 121.327 -4.269 RESID 228 (D): HA 4.480 4.480 4.775 -0.295 RESID 228 (D): CA 54.210 54.210 54.100 0.110 RESID 228 (D): CB 40.380 40.380 41.161 -0.781 RESID 229 (G): N 108.171 108.171 109.654 -1.483 RESID 229 (G): CA 45.747 45.747 44.568 1.179 RESID 230 (A): N 123.375 123.375 123.214 0.161 RESID 230 (A): HA 4.477 4.477 4.656 -0.179 RESID 230 (A): CA 52.924 52.924 51.759 1.165 RESID 230 (A): CB 20.128 20.128 19.281 0.847 RESID 231 (S): N 112.879 112.879 115.975 -3.096 RESID 231 (S): HA 4.697 4.697 4.900 -0.203 RESID 231 (S): CA 57.150 57.150 57.807 -0.657 RESID 231 (S): CB 64.767 64.767 64.382 0.385 RESID 232 (L): N 123.466 123.466 123.046 0.420 RESID 232 (L): HA 3.774 3.774 4.550 -0.776 RESID 232 (L): CA 54.247 54.247 53.872 0.375 RESID 232 (L): CB 42.020 42.020 41.564 0.456 RESID 233 (I): N 118.405 118.405 117.728 0.677 RESID 233 (I): HA 4.445 4.445 4.558 -0.113 RESID 233 (I): CA 59.967 59.967 59.673 0.294 RESID 233 (I): CB 36.666 36.666 37.795 -1.129 RESID 234 (P): HA 4.175 4.175 4.482 -0.307 RESID 234 (P): CA 66.400 66.400 64.479 1.921 RESID 234 (P): CB 31.590 31.590 31.668 -0.078 RESID 235 (A): N 117.839 117.839 122.542 -4.703 RESID 235 (A): HA 4.161 4.161 4.409 -0.248 RESID 235 (A): CA 54.320 54.320 52.316 2.004 RESID 235 (A): CB 18.644 18.644 18.365 0.279 RESID 236 (A): N 118.179 118.179 123.284 -5.105 RESID 236 (A): HA 4.047 4.047 4.086 -0.039 RESID 236 (A): CA 54.030 54.030 52.154 1.876 RESID 236 (A): CB 19.070 19.070 18.499 0.571 RESID 237 (Y): N 116.370 116.370 119.614 -3.244 RESID 237 (Y): HA 3.655 3.655 3.970 -0.315 RESID 237 (Y): CA 62.669 62.669 57.816 4.853 RESID 237 (Y): CB 36.626 36.626 38.098 -1.472 RESID 238 (E): N 117.717 117.717 120.599 -2.882 RESID 238 (E): HA 4.180 4.180 4.144 0.035 RESID 238 (E): CA 59.180 59.180 57.073 2.107 RESID 238 (E): CB 29.000 29.000 29.615 -0.615 RESID 239 (I): N 118.657 118.657 119.619 -0.962 RESID 239 (I): HA 3.542 3.542 3.855 -0.313 RESID 239 (I): CA 65.460 65.460 61.956 3.504 RESID 239 (I): CB 38.600 38.600 37.666 0.934 RESID 240 (L): N 119.111 119.111 121.537 -2.426 RESID 240 (L): HA 3.953 3.953 4.132 -0.179 RESID 240 (L): CA 57.730 57.730 55.265 2.465 RESID 240 (L): CB 41.790 41.790 41.491 0.299 RESID 241 (N): N 121.146 121.146 119.291 1.855 RESID 241 (N): HA 4.400 4.400 4.697 -0.297 RESID 241 (N): CA 56.200 56.200 54.372 1.828 RESID 241 (N): CB 36.750 36.750 38.788 -2.038 RESID 242 (R): N 120.168 120.168 121.233 -1.065 RESID 242 (R): HA 4.274 4.274 4.358 -0.084 RESID 242 (R): CA 59.280 59.280 55.941 3.339 RESID 242 (R): CB 31.240 31.240 29.621 1.619 RESID 243 (V): N 121.717 121.717 121.655 0.062 RESID 243 (V): HA 3.365 3.365 3.885 -0.519 RESID 243 (V): CA 67.490 67.490 63.250 4.240 RESID 243 (V): CB 31.104 31.104 31.514 -0.410 RESID 244 (A): N 120.953 120.953 123.752 -2.799 RESID 244 (A): HA 3.797 3.797 4.078 -0.281 RESID 244 (A): CA 55.500 55.500 53.416 2.084 RESID 244 (A): CB 17.992 17.992 18.798 -0.806 RESID 245 (D): N 116.527 116.527 120.255 -3.728 RESID 245 (D): HA 4.364 4.364 4.392 -0.028 RESID 245 (D): CA 57.840 57.840 54.572 3.268 RESID 245 (D): CB 40.200 40.200 41.233 -1.033 RESID 246 (K): N 119.099 119.099 120.758 -1.659 RESID 246 (K): HA 4.098 4.098 4.315 -0.217 RESID 246 (K): CA 58.100 58.100 56.809 1.291 RESID 246 (K): CB 31.389 31.389 31.913 -0.524 RESID 247 (L): N 117.724 117.724 122.257 -4.533 RESID 247 (L): HA 3.932 3.932 4.249 -0.317 RESID 247 (L): CA 57.450 57.450 55.477 1.973 RESID 247 (L): CB 41.200 41.200 41.537 -0.337 RESID 248 (K): N 118.214 118.214 120.852 -2.638 RESID 248 (K): HA 3.912 3.912 4.101 -0.189 RESID 248 (K): CA 59.130 59.130 56.724 2.406 RESID 248 (K): CB 32.180 32.180 32.376 -0.196 RESID 249 (A): N 118.186 118.186 123.502 -5.316 RESID 249 (A): HA 4.288 4.288 4.280 0.008 RESID 249 (A): CA 52.800 52.800 52.190 0.611 RESID 249 (A): CB 18.728 18.728 18.809 -0.081 RESID 250 (C): N 116.796 116.796 120.922 -4.126 RESID 250 (C): HA 5.141 5.141 4.810 0.331 RESID 250 (C): CA 52.688 52.688 56.656 -3.968 RESID 250 (C): CB 41.797 41.797 27.731 14.066 RESID 251 (P): HA 4.375 4.375 4.406 -0.031 RESID 251 (P): CA 64.520 64.520 63.707 0.813 RESID 251 (P): CB 31.680 31.680 31.770 -0.090 RESID 252 (D): N 115.318 115.318 119.337 -4.019 RESID 252 (D): HA 4.776 4.776 4.548 0.228 RESID 252 (D): CA 54.470 54.470 53.371 1.099 RESID 252 (D): CB 40.969 40.969 40.918 0.051 RESID 253 (A): N 123.618 123.618 123.358 0.260 RESID 253 (A): HA 4.262 4.262 4.487 -0.225 RESID 253 (A): CA 52.758 52.758 51.512 1.246 RESID 253 (A): CB 19.378 19.378 19.413 -0.035 RESID 254 (R): N 121.112 121.112 122.445 -1.333 RESID 254 (R): HA 5.067 5.067 4.849 0.218 RESID 254 (R): CA 54.238 54.238 54.862 -0.624 RESID 254 (R): CB 32.184 32.184 30.788 1.396 RESID 255 (V): N 114.641 114.641 124.149 -9.508 RESID 255 (V): HA 5.165 5.165 4.794 0.371 RESID 255 (V): CA 58.824 58.824 61.347 -2.523 RESID 255 (V): CB 35.870 35.870 33.316 2.554 RESID 256 (T): N 123.180 123.180 122.401 0.779 RESID 256 (T): HA 4.858 4.858 4.760 0.098 RESID 256 (T): CA 61.924 61.924 62.232 -0.308 RESID 256 (T): CB 70.417 70.417 69.328 1.089 RESID 257 (I): N 127.385 127.385 128.978 -1.593 RESID 257 (I): HA 4.530 4.530 4.549 -0.019 RESID 257 (I): CA 58.711 58.711 60.450 -1.739 RESID 257 (I): CB 36.400 36.400 38.553 -2.153 RESID 258 (N): N 125.798 125.798 126.059 -0.261 RESID 258 (N): HA 5.490 5.490 5.282 0.208 RESID 258 (N): CA 51.600 51.600 52.150 -0.550 RESID 258 (N): CB 41.320 41.320 39.441 1.879 RESID 259 (G): N 109.882 109.882 110.711 -0.829 RESID 259 (G): CA 44.130 44.130 44.668 -0.538 RESID 260 (Y): N 118.593 118.593 121.264 -2.671 RESID 260 (Y): HA 5.542 5.542 4.915 0.627 RESID 260 (Y): CA 57.140 57.140 57.439 -0.299 RESID 260 (Y): CB 44.718 44.718 41.297 3.421 RESID 261 (T): N 112.242 112.242 117.555 -5.313 RESID 261 (T): HA 4.328 4.328 4.469 -0.141 RESID 261 (T): CA 59.720 59.720 61.449 -1.729 RESID 261 (T): CB 71.480 71.480 69.755 1.725 RESID 262 (D): N 117.333 117.333 120.882 -3.549 RESID 262 (D): HA 4.711 4.711 4.772 -0.061 RESID 262 (D): CA 54.083 54.083 53.555 0.528 RESID 262 (D): CB 41.565 41.565 41.635 -0.070 RESID 263 (N): N 113.654 113.654 117.266 -3.612 RESID 263 (N): HA 4.784 4.784 4.789 -0.005 RESID 263 (N): CA 52.209 52.209 52.801 -0.592 RESID 263 (N): CB 38.150 38.150 38.155 -0.005 RESID 264 (T): N 114.460 114.460 115.618 -1.158 RESID 264 (T): HA 4.093 4.093 4.328 -0.235 RESID 264 (T): CA 63.363 63.363 61.795 1.567 RESID 264 (T): CB 69.800 69.800 69.264 0.536 RESID 265 (G): N 109.094 109.094 109.485 -0.391 RESID 265 (G): CA 44.469 44.469 44.296 0.173 RESID 266 (S): N 114.686 114.686 116.146 -1.460 RESID 266 (S): HA 4.630 4.630 4.478 0.152 RESID 266 (S): CA 57.020 57.020 58.113 -1.093 RESID 266 (S): CB 64.340 64.340 63.827 0.513 RESID 268 (G): N 104.851 104.851 109.536 -4.685 RESID 268 (G): CA 46.240 46.240 44.860 1.380 RESID 269 (I): N 118.487 118.487 121.178 -2.691 RESID 269 (I): HA 4.216 4.216 4.252 -0.036 RESID 269 (I): CA 61.600 61.600 60.691 0.909 RESID 269 (I): CB 38.620 38.620 37.851 0.769 RESID 270 (N): N 120.261 120.261 119.344 0.917 RESID 270 (N): HA 4.542 4.542 4.542 -0.000 RESID 270 (N): CA 55.530 55.530 53.670 1.860 RESID 270 (N): CB 38.270 38.270 38.401 -0.131 RESID 271 (I): N 120.387 120.387 121.798 -1.411 RESID 271 (I): HA 3.594 3.594 4.054 -0.460 RESID 271 (I): CA 67.425 67.425 62.663 4.762 RESID 271 (I): CB 35.160 35.160 36.155 -0.995 RESID 272 (P): HA 4.455 4.455 4.215 0.240 RESID 272 (P): CA 65.930 65.930 64.761 1.169 RESID 272 (P): CB 30.300 30.300 31.458 -1.158 RESID 273 (L): N 119.501 119.501 120.816 -1.315 RESID 273 (L): HA 4.178 4.178 4.279 -0.101 RESID 273 (L): CA 58.310 58.310 56.436 1.874 RESID 273 (L): CB 42.370 42.370 41.077 1.293 RESID 274 (S): N 115.306 115.306 117.003 -1.697 RESID 274 (S): HA 3.759 3.759 4.260 -0.501 RESID 274 (S): CA 62.066 62.066 58.988 3.078 RESID 275 (A): N 127.532 127.532 125.212 2.320 RESID 275 (A): HA 3.858 3.858 4.178 -0.320 RESID 275 (A): CA 54.780 54.780 52.605 2.175 RESID 275 (A): CB 17.477 17.477 17.945 -0.468 RESID 276 (Q): N 120.144 120.144 120.301 -0.157 RESID 276 (Q): HA 4.072 4.072 4.219 -0.147 RESID 276 (Q): CA 58.534 58.534 56.898 1.636 RESID 276 (Q): CB 27.601 27.601 28.541 -0.940 RESID 277 (R): N 118.459 118.459 120.078 -1.619 RESID 277 (R): HA 3.854 3.854 4.179 -0.325 RESID 277 (R): CA 60.070 60.070 56.264 3.806 RESID 277 (R): CB 28.708 28.708 29.738 -1.030 RESID 278 (A): N 119.120 119.120 124.855 -5.735 RESID 278 (A): HA 3.986 3.986 4.127 -0.141 RESID 278 (A): CA 55.013 55.013 53.782 1.230 RESID 278 (A): CB 18.092 18.092 18.550 -0.458 RESID 279 (K): N 119.187 119.187 120.222 -1.035 RESID 279 (K): HA 3.962 3.962 4.240 -0.278 RESID 279 (K): CA 59.201 59.201 57.868 1.333 RESID 279 (K): CB 32.410 32.410 32.179 0.230 RESID 280 (I): N 118.993 118.993 121.575 -2.582 RESID 280 (I): HA 3.961 3.961 3.960 0.001 RESID 280 (I): CA 65.018 65.018 62.289 2.729 RESID 280 (I): CB 38.270 38.270 37.906 0.365 RESID 281 (V): N 119.358 119.358 121.472 -2.114 RESID 281 (V): HA 3.618 3.618 3.927 -0.309 RESID 281 (V): CA 66.677 66.677 64.678 1.999 RESID 281 (V): CB 31.316 31.316 31.265 0.051 RESID 282 (A): N 123.408 123.408 123.363 0.045 RESID 282 (A): HA 3.852 3.852 4.149 -0.297 RESID 282 (A): CA 56.070 56.070 53.602 2.468 RESID 282 (A): CB 19.535 19.535 18.640 0.895 RESID 283 (D): N 116.302 116.302 118.554 -2.252 RESID 283 (D): HA 4.278 4.278 4.470 -0.192 RESID 283 (D): CA 57.020 57.020 54.372 2.648 RESID 283 (D): CB 39.683 39.683 40.858 -1.175 RESID 284 (Y): N 122.837 122.837 121.790 1.047 RESID 284 (Y): HA 4.175 4.175 4.375 -0.200 RESID 284 (Y): CA 62.410 62.410 59.030 3.380 RESID 284 (Y): CB 38.390 38.390 38.553 -0.163 RESID 285 (L): N 117.871 117.871 120.323 -2.452 RESID 285 (L): HA 3.825 3.825 4.107 -0.282 RESID 285 (L): CA 58.334 58.334 55.321 3.013 RESID 285 (L): CB 41.080 41.080 41.488 -0.408 RESID 286 (V): N 121.020 121.020 120.899 0.121 RESID 286 (V): HA 4.365 4.365 3.965 0.400 RESID 286 (V): CA 65.290 65.290 63.292 1.998 RESID 286 (V): CB 31.830 31.830 31.412 0.418 RESID 287 (A): N 125.605 125.605 122.964 2.641 RESID 287 (A): HA 4.097 4.097 4.296 -0.199 RESID 287 (A): CA 54.656 54.656 53.062 1.594 RESID 287 (A): CB 16.985 16.985 18.468 -1.482 RESID 288 (R): N 114.868 114.868 119.499 -4.631 RESID 288 (R): HA 4.187 4.187 4.266 -0.079 RESID 288 (R): CA 53.510 53.510 55.698 -2.188 RESID 288 (R): CB 28.900 28.900 30.259 -1.359 RESID 289 (G): N 105.902 105.902 109.105 -3.203 RESID 289 (G): CA 45.170 45.170 44.407 0.763 RESID 290 (V): N 123.863 123.863 121.842 2.021 RESID 290 (V): HA 3.670 3.670 4.190 -0.520 RESID 290 (V): CA 62.978 62.978 60.924 2.054 RESID 290 (V): CB 31.240 31.240 31.418 -0.178 RESID 291 (A): N 130.779 130.779 130.923 -0.144 RESID 291 (A): HA 4.113 4.113 4.528 -0.415 RESID 291 (A): CA 52.807 52.807 51.697 1.110 RESID 291 (A): CB 18.490 18.490 19.462 -0.972 RESID 292 (G): N 112.046 112.046 110.727 1.319 RESID 292 (G): CA 47.561 47.561 45.107 2.454 RESID 293 (D): N 115.754 115.754 119.681 -3.927 RESID 293 (D): HA 4.658 4.658 4.441 0.217 RESID 293 (D): CA 54.210 54.210 54.106 0.104 RESID 293 (D): CB 38.751 38.751 40.745 -1.994 RESID 294 (H): N 117.998 117.998 116.956 1.042 RESID 294 (H): HA 4.639 4.639 4.735 -0.096 RESID 294 (H): CA 55.295 55.295 55.495 -0.200 RESID 294 (H): CB 28.190 28.190 30.203 -2.013 RESID 295 (I): N 118.649 118.649 122.459 -3.810 RESID 295 (I): HA 4.813 4.813 4.499 0.314 RESID 295 (I): CA 60.300 60.300 60.633 -0.333 RESID 295 (I): CB 41.260 41.260 38.407 2.853 RESID 296 (A): N 130.487 130.487 129.418 1.069 RESID 296 (A): HA 4.886 4.886 4.757 0.129 RESID 296 (A): CA 50.340 50.340 51.266 -0.925 RESID 296 (A): CB 21.650 21.650 19.663 1.986 RESID 297 (T): N 113.543 113.543 116.325 -2.782 RESID 297 (T): HA 5.045 5.045 5.045 0.000 RESID 297 (T): CA 60.060 60.060 61.742 -1.681 RESID 297 (T): CB 70.543 70.543 69.527 1.016 RESID 298 (V): N 124.654 124.654 123.673 0.981 RESID 298 (V): HA 4.196 4.196 4.472 -0.276 RESID 298 (V): CA 61.710 61.710 61.368 0.342 RESID 298 (V): CB 35.340 35.340 34.344 0.995 RESID 299 (G): N 113.806 113.806 113.684 0.122 RESID 299 (G): CA 45.590 45.590 44.566 1.024 RESID 300 (L): N 125.413 125.413 123.840 1.573 RESID 300 (L): HA 4.329 4.329 4.536 -0.207 RESID 300 (L): CA 54.210 54.210 55.365 -1.155 RESID 300 (L): CB 41.790 41.790 41.831 -0.041 RESID 301 (G): N 108.917 108.917 109.786 -0.869 RESID 301 (G): CA 46.197 46.197 44.944 1.253 RESID 302 (S): N 120.406 120.406 115.721 4.685 RESID 302 (S): HA 4.658 4.658 4.139 0.519 RESID 302 (S): CA 58.025 58.025 57.806 0.220 RESID 302 (S): CB 64.348 64.348 63.447 0.901 RESID 303 (V): N 118.119 118.119 122.033 -3.914 RESID 303 (V): HA 4.132 4.132 4.515 -0.383 RESID 303 (V): CA 61.480 61.480 62.511 -1.031 RESID 303 (V): CB 32.500 32.500 32.150 0.350 RESID 304 (N): N 114.780 114.780 120.932 -6.152 RESID 304 (N): HA 4.350 4.350 5.051 -0.701 RESID 304 (N): CA 53.230 53.230 52.127 1.103 RESID 304 (N): CB 38.390 38.390 38.644 -0.254 RESID 305 (P): HA 4.336 4.336 4.881 -0.545 RESID 305 (P): CA 63.910 63.910 63.014 0.896 RESID 305 (P): CB 30.701 30.701 32.598 -1.897 RESID 306 (I): N 116.453 116.453 118.180 -1.727 RESID 306 (I): HA 4.256 4.256 4.758 -0.502 RESID 306 (I): CA 60.890 60.890 61.141 -0.251 RESID 306 (I): CB 39.000 39.000 38.396 0.604 RESID 307 (A): N 127.341 127.341 123.669 3.672 RESID 307 (A): HA 4.542 4.542 4.578 -0.036 RESID 307 (A): CA 49.907 49.907 51.589 -1.682 RESID 307 (A): CB 23.023 23.023 19.869 3.154 RESID 308 (S): HA 4.251 4.251 4.546 -0.295 RESID 308 (S): CA 57.980 57.980 57.404 0.576 RESID 308 (S): CB 63.478 63.478 64.098 -0.620 RESID 309 (N): N 123.646 123.646 126.117 -2.471 RESID 309 (N): HA 4.784 4.784 4.737 0.047 RESID 309 (N): CA 54.492 54.492 53.185 1.307 RESID 309 (N): CB 39.560 39.560 37.987 1.573 RESID 310 (A): N 122.194 122.194 123.212 -1.018 RESID 310 (A): HA 4.245 4.245 4.411 -0.166 RESID 310 (A): CA 53.563 53.563 52.411 1.152 RESID 310 (A): CB 19.267 19.267 18.701 0.566 RESID 311 (T): N 105.411 105.411 111.441 -6.030 RESID 311 (T): HA 5.040 5.040 4.558 0.482 RESID 311 (T): CA 57.064 57.064 58.904 -1.840 RESID 311 (T): CB 69.800 69.800 70.540 -0.740 RESID 312 (P): HA 4.142 4.142 4.377 -0.235 RESID 312 (P): CA 65.230 65.230 64.154 1.076 RESID 312 (P): CB 31.320 31.320 32.192 -0.872 RESID 313 (E): N 118.377 118.377 119.888 -1.511 RESID 313 (E): HA 4.066 4.066 4.307 -0.241 RESID 313 (E): CA 59.720 59.720 56.457 3.263 RESID 313 (E): CB 28.430 28.430 29.580 -1.150 RESID 314 (G): N 111.905 111.905 109.669 2.236 RESID 314 (G): CA 46.818 46.818 45.184 1.634 RESID 315 (R): N 119.012 119.012 120.946 -1.934 RESID 315 (R): HA 4.048 4.048 4.119 -0.071 RESID 315 (R): CA 60.601 60.601 56.021 4.580 RESID 315 (R): CB 30.600 30.600 30.325 0.275 RESID 316 (A): N 116.527 116.527 123.896 -7.369 RESID 316 (A): HA 3.950 3.950 4.212 -0.262 RESID 316 (A): CA 54.564 54.564 52.717 1.847 RESID 316 (A): CB 17.895 17.895 18.805 -0.910 RESID 317 (K): N 117.255 117.255 120.025 -2.770 RESID 317 (K): HA 4.038 4.038 4.260 -0.222 RESID 317 (K): CA 57.621 57.621 56.045 1.576 RESID 317 (K): CB 32.510 32.510 32.505 0.005 RESID 318 (N): N 114.158 114.158 119.086 -4.928 RESID 318 (N): HA 4.566 4.566 4.716 -0.150 RESID 318 (N): CA 54.640 54.640 53.581 1.059 RESID 318 (N): CB 37.809 37.809 38.539 -0.730 RESID 319 (R): N 118.146 118.146 122.830 -4.684 RESID 319 (R): HA 4.210 4.210 4.320 -0.110 RESID 319 (R): CA 56.000 56.000 55.863 0.137 RESID 319 (R): CB 29.168 29.168 29.933 -0.765 RESID 320 (R): N 121.512 121.512 122.963 -1.451 RESID 320 (R): HA 5.519 5.519 4.909 0.610 RESID 320 (R): CA 54.560 54.560 55.295 -0.735 RESID 320 (R): CB 32.000 32.000 31.897 0.103 RESID 321 (V): N 116.321 116.321 121.637 -5.316 RESID 321 (V): HA 5.637 5.637 4.474 1.163 RESID 321 (V): CA 59.400 59.400 61.450 -2.050 RESID 321 (V): CB 36.540 36.540 33.959 2.581 RESID 322 (E): N 123.621 123.621 125.700 -2.079 RESID 322 (E): HA 5.040 5.040 4.789 0.251 RESID 322 (E): CA 54.600 54.600 56.173 -1.573 RESID 322 (E): CB 33.174 33.174 31.189 1.985 RESID 323 (I): N 121.679 121.679 124.535 -2.856 RESID 323 (I): HA 4.466 4.466 4.658 -0.192 RESID 323 (I): CA 61.390 61.390 60.475 0.915 RESID 323 (I): CB 38.970 38.970 38.367 0.603 RESID 324 (V): N 130.199 130.199 124.845 5.354 RESID 324 (V): HA 4.719 4.719 4.786 -0.067 RESID 324 (V): CA 61.240 61.240 60.897 0.343 RESID 324 (V): CB 34.700 34.700 32.702 1.998 RESID 325 (V): N 126.689 126.689 124.975 1.714 RESID 325 (V): HA 4.303 4.303 4.417 -0.114 RESID 325 (V): CA 61.926 61.926 61.901 0.025 RESID 325 (V): CB 32.650 32.650 32.141 0.509 N HA C CA CB H RESID 198 (A): 1.376 ----- ----- -0.319 -0.944 ----- RESID 200 (P): ----- -0.005 ----- 0.238 -0.344 ----- RESID 201 (G): 0.258 ----- ----- 0.172 ----- ----- RESID 203 (P): ----- 0.269 ----- -0.710 0.268 ----- RESID 204 (A): -1.799 0.185 ----- 0.568 0.682 ----- RESID 205 (S): -4.058 0.038 ----- -0.170 0.747 ----- RESID 206 (G): -2.747 ----- ----- 0.860 ----- ----- RESID 208 (C): -3.107 -0.015 ----- -3.787 11.727 ----- RESID 209 (A): 0.441 -0.584 ----- 1.081 -0.510 ----- RESID 210 (D): -0.399 -0.025 ----- -0.543 -1.398 ----- RESID 211 (L): -2.024 -0.123 ----- 1.779 0.396 ----- RESID 212 (Q): -1.115 -0.338 ----- 2.459 -0.018 ----- RESID 213 (S): 0.026 -0.150 ----- -2.420 0.365 ----- RESID 214 (A): 0.992 -0.066 ----- 2.236 -0.375 ----- RESID 215 (I): -2.993 -0.190 ----- 3.791 0.298 ----- RESID 216 (N): -0.306 -0.061 ----- 1.756 -0.859 ----- RESID 217 (A): -0.264 -0.024 ----- 1.628 -0.659 ----- RESID 218 (V): -3.823 0.020 ----- 1.438 0.973 ----- RESID 219 (T): -4.080 -0.117 ----- 1.011 -0.749 ----- RESID 220 (G): -0.226 ----- ----- 1.694 ----- ----- RESID 221 (G): 0.146 ----- ----- -1.238 ----- ----- RESID 222 (P): ----- -0.253 ----- 0.442 0.422 ----- RESID 223 (I): 1.774 -0.128 ----- -0.759 0.032 ----- RESID 224 (A): 0.188 0.223 ----- 0.279 2.044 ----- RESID 225 (F): -2.256 -0.052 ----- -0.813 1.075 ----- RESID 226 (G): -4.809 ----- ----- -0.675 ----- ----- RESID 228 (D): -4.269 -0.295 ----- 0.110 -0.781 ----- RESID 229 (G): -1.483 ----- ----- 1.179 ----- ----- RESID 230 (A): 0.161 -0.179 ----- 1.165 0.847 ----- RESID 231 (S): -3.096 -0.203 ----- -0.657 0.385 ----- RESID 232 (L): 0.420 -0.776 ----- 0.375 0.456 ----- RESID 233 (I): 0.677 -0.113 ----- 0.294 -1.129 ----- RESID 234 (P): ----- -0.307 ----- 1.921 -0.078 ----- RESID 235 (A): -4.703 -0.248 ----- 2.004 0.279 ----- RESID 236 (A): -5.105 -0.039 ----- 1.876 0.571 ----- RESID 237 (Y): -3.244 -0.315 ----- 4.853 -1.472 ----- RESID 238 (E): -2.882 0.035 ----- 2.107 -0.615 ----- RESID 239 (I): -0.962 -0.313 ----- 3.504 0.934 ----- RESID 240 (L): -2.426 -0.179 ----- 2.465 0.299 ----- RESID 241 (N): 1.855 -0.297 ----- 1.828 -2.038 ----- RESID 242 (R): -1.065 -0.084 ----- 3.339 1.619 ----- RESID 243 (V): 0.062 -0.519 ----- 4.240 -0.410 ----- RESID 244 (A): -2.799 -0.281 ----- 2.084 -0.806 ----- RESID 245 (D): -3.728 -0.028 ----- 3.268 -1.033 ----- RESID 246 (K): -1.659 -0.217 ----- 1.291 -0.524 ----- RESID 247 (L): -4.533 -0.317 ----- 1.973 -0.337 ----- RESID 248 (K): -2.638 -0.189 ----- 2.406 -0.196 ----- RESID 249 (A): -5.316 0.008 ----- 0.611 -0.081 ----- RESID 250 (C): -4.126 0.331 ----- -3.968 14.066 ----- RESID 251 (P): ----- -0.031 ----- 0.813 -0.090 ----- RESID 252 (D): -4.019 0.228 ----- 1.099 0.051 ----- RESID 253 (A): 0.260 -0.225 ----- 1.246 -0.035 ----- RESID 254 (R): -1.333 0.218 ----- -0.624 1.396 ----- RESID 255 (V): -9.508 0.371 ----- -2.523 2.554 ----- RESID 256 (T): 0.779 0.098 ----- -0.308 1.089 ----- RESID 257 (I): -1.593 -0.019 ----- -1.739 -2.153 ----- RESID 258 (N): -0.261 0.208 ----- -0.550 1.879 ----- RESID 259 (G): -0.829 ----- ----- -0.538 ----- ----- RESID 260 (Y): -2.671 0.627 ----- -0.299 3.421 ----- RESID 261 (T): -5.313 -0.141 ----- -1.729 1.725 ----- RESID 262 (D): -3.549 -0.061 ----- 0.528 -0.070 ----- RESID 263 (N): -3.612 -0.005 ----- -0.592 -0.005 ----- RESID 264 (T): -1.158 -0.235 ----- 1.567 0.536 ----- RESID 265 (G): -0.391 ----- ----- 0.173 ----- ----- RESID 266 (S): -1.460 0.152 ----- -1.093 0.513 ----- RESID 268 (G): -4.685 ----- ----- 1.380 ----- ----- RESID 269 (I): -2.691 -0.036 ----- 0.909 0.769 ----- RESID 270 (N): 0.917 -0.000 ----- 1.860 -0.131 ----- RESID 271 (I): -1.411 -0.460 ----- 4.762 -0.995 ----- RESID 272 (P): ----- 0.240 ----- 1.169 -1.158 ----- RESID 273 (L): -1.315 -0.101 ----- 1.874 1.293 ----- RESID 274 (S): -1.697 -0.501 ----- 3.078 ----- ----- RESID 275 (A): 2.320 -0.320 ----- 2.175 -0.468 ----- RESID 276 (Q): -0.157 -0.147 ----- 1.636 -0.940 ----- RESID 277 (R): -1.619 -0.325 ----- 3.806 -1.030 ----- RESID 278 (A): -5.735 -0.141 ----- 1.230 -0.458 ----- RESID 279 (K): -1.035 -0.278 ----- 1.333 0.230 ----- RESID 280 (I): -2.582 0.001 ----- 2.729 0.365 ----- RESID 281 (V): -2.114 -0.309 ----- 1.999 0.051 ----- RESID 282 (A): 0.045 -0.297 ----- 2.468 0.895 ----- RESID 283 (D): -2.252 -0.192 ----- 2.648 -1.175 ----- RESID 284 (Y): 1.047 -0.200 ----- 3.380 -0.163 ----- RESID 285 (L): -2.452 -0.282 ----- 3.013 -0.408 ----- RESID 286 (V): 0.121 0.400 ----- 1.998 0.418 ----- RESID 287 (A): 2.641 -0.199 ----- 1.594 -1.482 ----- RESID 288 (R): -4.631 -0.079 ----- -2.188 -1.359 ----- RESID 289 (G): -3.203 ----- ----- 0.763 ----- ----- RESID 290 (V): 2.021 -0.520 ----- 2.054 -0.178 ----- RESID 291 (A): -0.144 -0.415 ----- 1.110 -0.972 ----- RESID 292 (G): 1.319 ----- ----- 2.454 ----- ----- RESID 293 (D): -3.927 0.217 ----- 0.104 -1.994 ----- RESID 294 (H): 1.042 -0.096 ----- -0.200 -2.013 ----- RESID 295 (I): -3.810 0.314 ----- -0.333 2.853 ----- RESID 296 (A): 1.069 0.129 ----- -0.925 1.986 ----- RESID 297 (T): -2.782 0.000 ----- -1.681 1.016 ----- RESID 298 (V): 0.981 -0.276 ----- 0.342 0.995 ----- RESID 299 (G): 0.122 ----- ----- 1.024 ----- ----- RESID 300 (L): 1.573 -0.207 ----- -1.155 -0.041 ----- RESID 301 (G): -0.869 ----- ----- 1.253 ----- ----- RESID 302 (S): 4.685 0.519 ----- 0.220 0.901 ----- RESID 303 (V): -3.914 -0.383 ----- -1.031 0.350 ----- RESID 304 (N): -6.152 -0.701 ----- 1.103 -0.254 ----- RESID 305 (P): ----- -0.545 ----- 0.896 -1.897 ----- RESID 306 (I): -1.727 -0.502 ----- -0.251 0.604 ----- RESID 307 (A): 3.672 -0.036 ----- -1.682 3.154 ----- RESID 308 (S): ----- -0.295 ----- 0.576 -0.620 ----- RESID 309 (N): -2.471 0.047 ----- 1.307 1.573 ----- RESID 310 (A): -1.018 -0.166 ----- 1.152 0.566 ----- RESID 311 (T): -6.030 0.482 ----- -1.840 -0.740 ----- RESID 312 (P): ----- -0.235 ----- 1.076 -0.872 ----- RESID 313 (E): -1.511 -0.241 ----- 3.263 -1.150 ----- RESID 314 (G): 2.236 ----- ----- 1.634 ----- ----- RESID 315 (R): -1.934 -0.071 ----- 4.580 0.275 ----- RESID 316 (A): -7.369 -0.262 ----- 1.847 -0.910 ----- RESID 317 (K): -2.770 -0.222 ----- 1.576 0.005 ----- RESID 318 (N): -4.928 -0.150 ----- 1.059 -0.730 ----- RESID 319 (R): -4.684 -0.110 ----- 0.137 -0.765 ----- RESID 320 (R): -1.451 0.610 ----- -0.735 0.103 ----- RESID 321 (V): -5.316 1.163 ----- -2.050 2.581 ----- RESID 322 (E): -2.079 0.251 ----- -1.573 1.985 ----- RESID 323 (I): -2.856 -0.192 ----- 0.915 0.603 ----- RESID 324 (V): 5.354 -0.067 ----- 0.343 1.998 ----- RESID 325 (V): 1.714 -0.114 ----- 0.025 0.509 ----- DATA CS_STAT_INFO N RMS: 2.991 ppm Count: 114 Average Difference: 1.638 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 135 Average Difference: 0.073 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.868 ppm Count: 124 Average Difference: -0.837 +/- 1.677 ppm DATA CS_STAT_INFO CB RMS: 2.082 ppm Count: 109 Average Difference: -0.339 +/- 2.063 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 197 (Q): HA 4.377 4.377 4.983 -0.606 RESID 197 (Q): CA 55.439 55.439 55.418 0.021 RESID 197 (Q): CB 29.761 29.761 30.612 -0.851 RESID 198 (A): N 127.887 127.887 125.029 2.858 RESID 198 (A): CA 50.344 50.344 50.743 -0.399 RESID 198 (A): CB 17.659 17.659 18.680 -1.021 RESID 200 (P): HA 4.432 4.432 4.433 -0.001 RESID 200 (P): CA 63.102 63.102 62.877 0.225 RESID 200 (P): CB 32.036 32.036 32.119 -0.083 RESID 201 (G): N 108.979 108.979 108.284 0.695 RESID 201 (G): CA 44.250 44.250 44.695 -0.445 RESID 203 (P): HA 4.416 4.416 4.423 -0.007 RESID 203 (P): CA 62.677 62.677 63.224 -0.547 RESID 203 (P): CB 31.706 31.706 32.121 -0.415 RESID 204 (A): N 124.349 124.349 126.505 -2.156 RESID 204 (A): HA 4.306 4.306 4.886 -0.580 RESID 204 (A): CA 52.248 52.248 51.739 0.509 RESID 204 (A): CB 19.019 19.019 19.098 -0.079 RESID 205 (S): N 114.233 114.233 116.125 -1.892 RESID 205 (S): HA 4.499 4.499 5.135 -0.636 RESID 205 (S): CA 57.731 57.731 57.525 0.206 RESID 205 (S): CB 64.400 64.400 64.584 -0.184 RESID 206 (G): N 110.371 110.371 109.601 0.770 RESID 206 (G): CA 44.915 44.915 43.913 1.002 RESID 208 (C): N 116.166 116.166 117.573 -1.407 RESID 208 (C): HA 4.685 4.685 4.706 -0.021 RESID 208 (C): CA 54.486 54.486 58.288 -3.802 RESID 208 (C): CB 40.730 40.730 27.877 12.853 RESID 209 (A): N 123.897 123.897 123.471 0.426 RESID 209 (A): HA 4.120 4.120 4.551 -0.431 RESID 209 (A): CA 53.510 53.510 52.119 1.391 RESID 209 (A): CB 18.828 18.828 20.039 -1.211 RESID 210 (D): N 119.630 119.630 120.027 -0.397 RESID 210 (D): HA 4.710 4.710 4.403 0.307 RESID 210 (D): CA 53.293 53.293 54.289 -0.996 RESID 210 (D): CB 39.730 39.730 40.330 -0.600 RESID 211 (L): N 121.167 121.167 121.431 -0.264 RESID 211 (L): HA 4.102 4.102 4.085 0.017 RESID 211 (L): CA 57.840 57.840 56.063 1.777 RESID 211 (L): CB 42.578 42.578 42.345 0.233 RESID 212 (Q): N 118.389 118.389 120.197 -1.808 RESID 212 (Q): HA 3.827 3.827 4.194 -0.367 RESID 212 (Q): CA 59.127 59.127 56.654 2.473 RESID 212 (Q): CB 28.569 28.569 28.781 -0.212 RESID 213 (S): N 114.847 114.847 114.288 0.559 RESID 213 (S): HA 4.185 4.185 4.309 -0.124 RESID 213 (S): CA 56.081 56.081 58.036 -1.956 RESID 213 (S): CB 63.521 63.521 63.314 0.207 RESID 214 (A): N 125.343 125.343 123.885 1.458 RESID 214 (A): HA 4.254 4.254 4.223 0.031 RESID 214 (A): CA 54.780 54.780 52.356 2.424 RESID 214 (A): CB 18.584 18.584 18.824 -0.240 RESID 215 (I): N 118.410 118.410 123.226 -4.816 RESID 215 (I): HA 3.705 3.705 3.874 -0.169 RESID 215 (I): CA 64.890 64.890 61.878 3.012 RESID 215 (I): CB 37.135 37.135 36.646 0.489 RESID 216 (N): N 121.431 121.431 121.232 0.199 RESID 216 (N): HA 4.585 4.585 4.676 -0.091 RESID 216 (N): CA 55.280 55.280 53.375 1.905 RESID 216 (N): CB 36.702 36.702 37.716 -1.014 RESID 217 (A): N 122.377 122.377 122.811 -0.434 RESID 217 (A): HA 4.246 4.246 4.218 0.028 RESID 217 (A): CA 54.374 54.374 52.535 1.839 RESID 217 (A): CB 18.000 18.000 18.795 -0.795 RESID 218 (V): N 116.094 116.094 120.210 -4.116 RESID 218 (V): HA 3.981 3.981 3.945 0.036 RESID 218 (V): CA 64.440 64.440 63.206 1.234 RESID 218 (V): CB 32.200 32.200 31.686 0.514 RESID 219 (T): N 109.092 109.092 113.248 -4.156 RESID 219 (T): HA 4.146 4.146 4.304 -0.158 RESID 219 (T): CA 63.510 63.510 62.337 1.173 RESID 219 (T): CB 68.350 68.350 69.251 -0.901 RESID 220 (G): N 110.455 110.455 110.403 0.052 RESID 220 (G): CA 46.240 46.240 44.540 1.700 RESID 221 (G): N 108.204 108.204 109.168 -0.964 RESID 221 (G): CA 43.540 43.540 44.743 -1.203 RESID 222 (P): HA 4.638 4.638 4.683 -0.045 RESID 222 (P): CA 62.390 62.390 62.409 -0.019 RESID 222 (P): CB 33.000 33.000 32.445 0.555 RESID 223 (I): N 123.089 123.089 121.262 1.827 RESID 223 (I): HA 4.039 4.039 4.378 -0.339 RESID 223 (I): CA 59.690 59.690 60.212 -0.522 RESID 223 (I): CB 36.510 36.510 36.810 -0.300 RESID 224 (A): N 130.426 130.426 129.320 1.106 RESID 224 (A): HA 4.781 4.781 4.804 -0.023 RESID 224 (A): CA 51.779 51.779 51.307 0.472 RESID 224 (A): CB 21.240 21.240 19.535 1.704 RESID 225 (F): N 117.863 117.863 119.926 -2.063 RESID 225 (F): HA 4.700 4.700 4.757 -0.057 RESID 225 (F): CA 56.761 56.761 56.953 -0.192 RESID 225 (F): CB 41.967 41.967 40.536 1.431 RESID 226 (G): N 107.033 107.033 111.727 -4.694 RESID 226 (G): CA 44.486 44.486 45.302 -0.816 RESID 228 (D): N 117.058 117.058 121.530 -4.472 RESID 228 (D): HA 4.480 4.480 4.837 -0.357 RESID 228 (D): CA 54.210 54.210 54.019 0.191 RESID 228 (D): CB 40.380 40.380 41.194 -0.814 RESID 229 (G): N 108.171 108.171 110.067 -1.896 RESID 229 (G): CA 45.747 45.747 44.890 0.857 RESID 230 (A): N 123.375 123.375 124.126 -0.751 RESID 230 (A): HA 4.477 4.477 4.435 0.042 RESID 230 (A): CA 52.924 52.924 52.863 0.061 RESID 230 (A): CB 20.128 20.128 18.821 1.307 RESID 231 (S): N 112.879 112.879 113.991 -1.112 RESID 231 (S): HA 4.697 4.697 4.903 -0.206 RESID 231 (S): CA 57.150 57.150 57.778 -0.628 RESID 231 (S): CB 64.767 64.767 63.742 1.025 RESID 232 (L): N 123.466 123.466 121.185 2.281 RESID 232 (L): HA 3.774 3.774 4.045 -0.271 RESID 232 (L): CA 54.247 54.247 53.892 0.355 RESID 232 (L): CB 42.020 42.020 41.519 0.501 RESID 233 (I): N 118.405 118.405 118.532 -0.127 RESID 233 (I): HA 4.445 4.445 4.508 -0.063 RESID 233 (I): CA 59.967 59.967 59.802 0.165 RESID 233 (I): CB 36.666 36.666 37.774 -1.108 RESID 234 (P): HA 4.175 4.175 4.454 -0.279 RESID 234 (P): CA 66.400 66.400 64.499 1.901 RESID 234 (P): CB 31.590 31.590 31.706 -0.115 RESID 235 (A): N 117.839 117.839 121.817 -3.978 RESID 235 (A): HA 4.161 4.161 4.264 -0.103 RESID 235 (A): CA 54.320 54.320 52.214 2.106 RESID 235 (A): CB 18.644 18.644 18.395 0.249 RESID 236 (A): N 118.179 118.179 122.449 -4.270 RESID 236 (A): HA 4.047 4.047 4.092 -0.045 RESID 236 (A): CA 54.030 54.030 52.478 1.552 RESID 236 (A): CB 19.070 19.070 18.206 0.864 RESID 237 (Y): N 116.370 116.370 119.745 -3.375 RESID 237 (Y): HA 3.655 3.655 3.983 -0.328 RESID 237 (Y): CA 62.669 62.669 57.520 5.149 RESID 237 (Y): CB 36.626 36.626 37.856 -1.230 RESID 238 (E): N 117.717 117.717 120.081 -2.364 RESID 238 (E): HA 4.180 4.180 4.117 0.063 RESID 238 (E): CA 59.180 59.180 57.204 1.976 RESID 238 (E): CB 29.000 29.000 29.757 -0.757 RESID 239 (I): N 118.657 118.657 120.342 -1.685 RESID 239 (I): HA 3.542 3.542 3.949 -0.407 RESID 239 (I): CA 65.460 65.460 61.783 3.677 RESID 239 (I): CB 38.600 38.600 37.786 0.813 RESID 240 (L): N 119.111 119.111 121.851 -2.740 RESID 240 (L): HA 3.953 3.953 4.213 -0.261 RESID 240 (L): CA 57.730 57.730 55.355 2.375 RESID 240 (L): CB 41.790 41.790 41.507 0.283 RESID 241 (N): N 121.146 121.146 118.863 2.283 RESID 241 (N): HA 4.400 4.400 4.714 -0.314 RESID 241 (N): CA 56.200 56.200 54.178 2.022 RESID 241 (N): CB 36.750 36.750 38.801 -2.051 RESID 242 (R): N 120.168 120.168 121.178 -1.010 RESID 242 (R): HA 4.274 4.274 4.407 -0.133 RESID 242 (R): CA 59.280 59.280 56.037 3.243 RESID 242 (R): CB 31.240 31.240 30.479 0.761 RESID 243 (V): N 121.717 121.717 121.699 0.018 RESID 243 (V): HA 3.365 3.365 3.960 -0.595 RESID 243 (V): CA 67.490 67.490 63.431 4.059 RESID 243 (V): CB 31.104 31.104 31.018 0.086 RESID 244 (A): N 120.953 120.953 123.721 -2.768 RESID 244 (A): HA 3.797 3.797 4.117 -0.320 RESID 244 (A): CA 55.500 55.500 53.214 2.286 RESID 244 (A): CB 17.992 17.992 18.906 -0.914 RESID 245 (D): N 116.527 116.527 120.557 -4.030 RESID 245 (D): HA 4.364 4.364 4.409 -0.045 RESID 245 (D): CA 57.840 57.840 54.558 3.282 RESID 245 (D): CB 40.200 40.200 41.261 -1.061 RESID 246 (K): N 119.099 119.099 120.373 -1.274 RESID 246 (K): HA 4.098 4.098 4.339 -0.241 RESID 246 (K): CA 58.100 58.100 56.315 1.785 RESID 246 (K): CB 31.389 31.389 32.193 -0.804 RESID 247 (L): N 117.724 117.724 122.233 -4.509 RESID 247 (L): HA 3.932 3.932 4.261 -0.329 RESID 247 (L): CA 57.450 57.450 55.543 1.907 RESID 247 (L): CB 41.200 41.200 41.579 -0.379 RESID 248 (K): N 118.214 118.214 120.815 -2.601 RESID 248 (K): HA 3.912 3.912 4.137 -0.225 RESID 248 (K): CA 59.130 59.130 56.923 2.207 RESID 248 (K): CB 32.180 32.180 32.182 -0.002 RESID 249 (A): N 118.186 118.186 122.290 -4.104 RESID 249 (A): HA 4.288 4.288 4.171 0.117 RESID 249 (A): CA 52.800 52.800 52.529 0.271 RESID 249 (A): CB 18.728 18.728 18.831 -0.103 RESID 250 (C): N 116.796 116.796 120.295 -3.499 RESID 250 (C): HA 5.141 5.141 4.907 0.234 RESID 250 (C): CA 52.688 52.688 57.229 -4.541 RESID 250 (C): CB 41.797 41.797 27.001 14.796 RESID 251 (P): HA 4.375 4.375 4.597 -0.222 RESID 251 (P): CA 64.520 64.520 63.635 0.885 RESID 251 (P): CB 31.680 31.680 31.895 -0.215 RESID 252 (D): N 115.318 115.318 120.290 -4.972 RESID 252 (D): HA 4.776 4.776 4.518 0.258 RESID 252 (D): CA 54.470 54.470 54.032 0.438 RESID 252 (D): CB 40.969 40.969 41.042 -0.073 RESID 253 (A): N 123.618 123.618 123.884 -0.266 RESID 253 (A): HA 4.262 4.262 4.657 -0.395 RESID 253 (A): CA 52.758 52.758 51.438 1.320 RESID 253 (A): CB 19.378 19.378 19.755 -0.376 RESID 254 (R): N 121.112 121.112 120.740 0.372 RESID 254 (R): HA 5.067 5.067 4.846 0.221 RESID 254 (R): CA 54.238 54.238 55.401 -1.163 RESID 254 (R): CB 32.184 32.184 31.038 1.147 RESID 255 (V): N 114.641 114.641 122.546 -7.905 RESID 255 (V): HA 5.165 5.165 4.787 0.378 RESID 255 (V): CA 58.824 58.824 61.362 -2.538 RESID 255 (V): CB 35.870 35.870 32.907 2.963 RESID 256 (T): N 123.180 123.180 121.660 1.520 RESID 256 (T): HA 4.858 4.858 4.719 0.139 RESID 256 (T): CA 61.924 61.924 62.160 -0.236 RESID 256 (T): CB 70.417 70.417 69.027 1.390 RESID 257 (I): N 127.385 127.385 128.154 -0.769 RESID 257 (I): HA 4.530 4.530 4.445 0.085 RESID 257 (I): CA 58.711 58.711 60.568 -1.857 RESID 257 (I): CB 36.400 36.400 38.659 -2.259 RESID 258 (N): N 125.798 125.798 125.067 0.731 RESID 258 (N): HA 5.490 5.490 5.306 0.184 RESID 258 (N): CA 51.600 51.600 51.985 -0.385 RESID 258 (N): CB 41.320 41.320 39.131 2.189 RESID 259 (G): N 109.882 109.882 110.894 -1.012 RESID 259 (G): CA 44.130 44.130 44.441 -0.311 RESID 260 (Y): N 118.593 118.593 119.839 -1.246 RESID 260 (Y): HA 5.542 5.542 5.079 0.463 RESID 260 (Y): CA 57.140 57.140 56.919 0.221 RESID 260 (Y): CB 44.718 44.718 40.610 4.108 RESID 261 (T): N 112.242 112.242 114.827 -2.585 RESID 261 (T): HA 4.328 4.328 4.427 -0.099 RESID 261 (T): CA 59.720 59.720 61.737 -2.018 RESID 261 (T): CB 71.480 71.480 69.812 1.668 RESID 262 (D): N 117.333 117.333 122.384 -5.051 RESID 262 (D): HA 4.711 4.711 4.844 -0.133 RESID 262 (D): CA 54.083 54.083 53.497 0.586 RESID 262 (D): CB 41.565 41.565 41.933 -0.368 RESID 263 (N): N 113.654 113.654 119.359 -5.705 RESID 263 (N): HA 4.784 4.784 4.803 -0.019 RESID 263 (N): CA 52.209 52.209 52.834 -0.625 RESID 263 (N): CB 38.150 38.150 38.683 -0.533 RESID 264 (T): N 114.460 114.460 115.653 -1.193 RESID 264 (T): HA 4.093 4.093 4.270 -0.177 RESID 264 (T): CA 63.363 63.363 62.240 1.123 RESID 264 (T): CB 69.800 69.800 69.255 0.545 RESID 265 (G): N 109.094 109.094 109.548 -0.454 RESID 265 (G): CA 44.469 44.469 44.171 0.298 RESID 266 (S): N 114.686 114.686 116.278 -1.592 RESID 266 (S): HA 4.630 4.630 4.552 0.078 RESID 266 (S): CA 57.020 57.020 58.090 -1.070 RESID 266 (S): CB 64.340 64.340 64.090 0.250 RESID 268 (G): N 104.851 104.851 109.529 -4.678 RESID 268 (G): CA 46.240 46.240 45.053 1.187 RESID 269 (I): N 118.487 118.487 121.617 -3.130 RESID 269 (I): HA 4.216 4.216 4.222 -0.006 RESID 269 (I): CA 61.600 61.600 60.772 0.828 RESID 269 (I): CB 38.620 38.620 37.760 0.860 RESID 270 (N): N 120.261 120.261 119.338 0.923 RESID 270 (N): HA 4.542 4.542 4.557 -0.015 RESID 270 (N): CA 55.530 55.530 53.702 1.829 RESID 270 (N): CB 38.270 38.270 38.340 -0.070 RESID 271 (I): N 120.387 120.387 121.854 -1.467 RESID 271 (I): HA 3.594 3.594 4.098 -0.504 RESID 271 (I): CA 67.425 67.425 62.624 4.801 RESID 271 (I): CB 35.160 35.160 36.180 -1.020 RESID 272 (P): HA 4.455 4.455 4.215 0.240 RESID 272 (P): CA 65.930 65.930 64.854 1.076 RESID 272 (P): CB 30.300 30.300 31.488 -1.188 RESID 273 (L): N 119.501 119.501 120.759 -1.258 RESID 273 (L): HA 4.178 4.178 4.247 -0.069 RESID 273 (L): CA 58.310 58.310 56.312 1.998 RESID 273 (L): CB 42.370 42.370 41.534 0.836 RESID 274 (S): N 115.306 115.306 116.917 -1.611 RESID 274 (S): HA 3.759 3.759 4.184 -0.425 RESID 274 (S): CA 62.066 62.066 59.181 2.885 RESID 275 (A): N 127.532 127.532 124.997 2.535 RESID 275 (A): HA 3.858 3.858 4.131 -0.273 RESID 275 (A): CA 54.780 54.780 52.709 2.071 RESID 275 (A): CB 17.477 17.477 18.348 -0.871 RESID 276 (Q): N 120.144 120.144 119.370 0.774 RESID 276 (Q): HA 4.072 4.072 4.168 -0.096 RESID 276 (Q): CA 58.534 58.534 57.380 1.154 RESID 276 (Q): CB 27.601 27.601 28.629 -1.028 RESID 277 (R): N 118.459 118.459 120.354 -1.895 RESID 277 (R): HA 3.854 3.854 4.252 -0.398 RESID 277 (R): CA 60.070 60.070 56.850 3.220 RESID 277 (R): CB 28.708 28.708 29.977 -1.269 RESID 278 (A): N 119.120 119.120 124.244 -5.124 RESID 278 (A): HA 3.986 3.986 4.216 -0.230 RESID 278 (A): CA 55.013 55.013 52.718 2.295 RESID 278 (A): CB 18.092 18.092 18.731 -0.639 RESID 279 (K): N 119.187 119.187 120.274 -1.087 RESID 279 (K): HA 3.962 3.962 4.268 -0.306 RESID 279 (K): CA 59.201 59.201 57.783 1.418 RESID 279 (K): CB 32.410 32.410 32.200 0.210 RESID 280 (I): N 118.993 118.993 121.446 -2.453 RESID 280 (I): HA 3.961 3.961 3.976 -0.015 RESID 280 (I): CA 65.018 65.018 62.587 2.431 RESID 280 (I): CB 38.270 38.270 37.940 0.330 RESID 281 (V): N 119.358 119.358 121.244 -1.886 RESID 281 (V): HA 3.618 3.618 3.912 -0.294 RESID 281 (V): CA 66.677 66.677 64.053 2.624 RESID 281 (V): CB 31.316 31.316 31.564 -0.247 RESID 282 (A): N 123.408 123.408 124.101 -0.693 RESID 282 (A): HA 3.852 3.852 4.132 -0.280 RESID 282 (A): CA 56.070 56.070 53.570 2.500 RESID 282 (A): CB 19.535 19.535 18.528 1.007 RESID 283 (D): N 116.302 116.302 118.729 -2.427 RESID 283 (D): HA 4.278 4.278 4.507 -0.229 RESID 283 (D): CA 57.020 57.020 54.867 2.153 RESID 283 (D): CB 39.683 39.683 40.855 -1.172 RESID 284 (Y): N 122.837 122.837 121.521 1.316 RESID 284 (Y): HA 4.175 4.175 4.390 -0.215 RESID 284 (Y): CA 62.410 62.410 58.923 3.487 RESID 284 (Y): CB 38.390 38.390 38.685 -0.295 RESID 285 (L): N 117.871 117.871 121.085 -3.214 RESID 285 (L): HA 3.825 3.825 4.266 -0.441 RESID 285 (L): CA 58.334 58.334 55.000 3.334 RESID 285 (L): CB 41.080 41.080 41.885 -0.804 RESID 286 (V): N 121.020 121.020 119.675 1.345 RESID 286 (V): HA 4.365 4.365 3.892 0.473 RESID 286 (V): CA 65.290 65.290 62.253 3.037 RESID 286 (V): CB 31.830 31.830 31.746 0.084 RESID 287 (A): N 125.605 125.605 123.421 2.184 RESID 287 (A): HA 4.097 4.097 4.240 -0.143 RESID 287 (A): CA 54.656 54.656 53.254 1.402 RESID 287 (A): CB 16.985 16.985 18.460 -1.475 RESID 288 (R): N 114.868 114.868 119.356 -4.488 RESID 288 (R): HA 4.187 4.187 4.230 -0.043 RESID 288 (R): CA 53.510 53.510 55.624 -2.114 RESID 288 (R): CB 28.900 28.900 30.221 -1.321 RESID 289 (G): N 105.902 105.902 108.971 -3.069 RESID 289 (G): CA 45.170 45.170 44.480 0.690 RESID 290 (V): N 123.863 123.863 121.668 2.195 RESID 290 (V): HA 3.670 3.670 4.192 -0.522 RESID 290 (V): CA 62.978 62.978 61.341 1.637 RESID 290 (V): CB 31.240 31.240 32.189 -0.949 RESID 291 (A): N 130.779 130.779 130.090 0.689 RESID 291 (A): HA 4.113 4.113 4.447 -0.334 RESID 291 (A): CA 52.807 52.807 51.653 1.154 RESID 291 (A): CB 18.490 18.490 19.063 -0.573 RESID 292 (G): N 112.046 112.046 110.651 1.395 RESID 292 (G): CA 47.561 47.561 45.131 2.430 RESID 293 (D): N 115.754 115.754 119.000 -3.246 RESID 293 (D): HA 4.658 4.658 4.535 0.123 RESID 293 (D): CA 54.210 54.210 53.855 0.355 RESID 293 (D): CB 38.751 38.751 40.705 -1.954 RESID 294 (H): N 117.998 117.998 118.468 -0.470 RESID 294 (H): HA 4.639 4.639 4.886 -0.247 RESID 294 (H): CA 55.295 55.295 55.516 -0.221 RESID 294 (H): CB 28.190 28.190 30.543 -2.353 RESID 295 (I): N 118.649 118.649 121.826 -3.177 RESID 295 (I): HA 4.813 4.813 4.559 0.254 RESID 295 (I): CA 60.300 60.300 60.488 -0.188 RESID 295 (I): CB 41.260 41.260 38.986 2.274 RESID 296 (A): N 130.487 130.487 129.139 1.348 RESID 296 (A): HA 4.886 4.886 4.792 0.094 RESID 296 (A): CA 50.340 50.340 51.427 -1.087 RESID 296 (A): CB 21.650 21.650 19.730 1.920 RESID 297 (T): N 113.543 113.543 116.176 -2.633 RESID 297 (T): HA 5.045 5.045 4.966 0.079 RESID 297 (T): CA 60.060 60.060 61.566 -1.506 RESID 297 (T): CB 70.543 70.543 69.665 0.878 RESID 298 (V): N 124.654 124.654 124.134 0.520 RESID 298 (V): HA 4.196 4.196 4.312 -0.116 RESID 298 (V): CA 61.710 61.710 61.710 0.000 RESID 298 (V): CB 35.340 35.340 34.337 1.003 RESID 299 (G): N 113.806 113.806 113.930 -0.124 RESID 299 (G): CA 45.590 45.590 44.487 1.103 RESID 300 (L): N 125.413 125.413 123.679 1.734 RESID 300 (L): HA 4.329 4.329 4.500 -0.171 RESID 300 (L): CA 54.210 54.210 55.107 -0.897 RESID 300 (L): CB 41.790 41.790 41.563 0.227 RESID 301 (G): N 108.917 108.917 110.378 -1.461 RESID 301 (G): CA 46.197 46.197 44.754 1.443 RESID 302 (S): N 120.406 120.406 116.873 3.533 RESID 302 (S): HA 4.658 4.658 4.932 -0.274 RESID 302 (S): CA 58.025 58.025 57.903 0.122 RESID 302 (S): CB 64.348 64.348 63.453 0.895 RESID 303 (V): N 118.119 118.119 121.298 -3.179 RESID 303 (V): HA 4.132 4.132 4.298 -0.166 RESID 303 (V): CA 61.480 61.480 62.253 -0.773 RESID 303 (V): CB 32.500 32.500 31.743 0.757 RESID 304 (N): N 114.780 114.780 120.921 -6.141 RESID 304 (N): HA 4.350 4.350 5.152 -0.802 RESID 304 (N): CA 53.230 53.230 51.883 1.347 RESID 304 (N): CB 38.390 38.390 39.326 -0.936 RESID 305 (P): HA 4.336 4.336 4.720 -0.384 RESID 305 (P): CA 63.910 63.910 62.739 1.171 RESID 305 (P): CB 30.701 30.701 32.770 -2.069 RESID 306 (I): N 116.453 116.453 116.138 0.315 RESID 306 (I): HA 4.256 4.256 4.438 -0.182 RESID 306 (I): CA 60.890 60.890 61.111 -0.221 RESID 306 (I): CB 39.000 39.000 38.228 0.772 RESID 307 (A): N 127.341 127.341 122.989 4.352 RESID 307 (A): HA 4.542 4.542 4.586 -0.044 RESID 307 (A): CA 49.907 49.907 51.272 -1.365 RESID 307 (A): CB 23.023 23.023 19.817 3.206 RESID 308 (S): HA 4.251 4.251 4.570 -0.319 RESID 308 (S): CA 57.980 57.980 57.667 0.313 RESID 308 (S): CB 63.478 63.478 63.716 -0.238 RESID 309 (N): N 123.646 123.646 124.562 -0.916 RESID 309 (N): HA 4.784 4.784 4.715 0.069 RESID 309 (N): CA 54.492 54.492 53.300 1.192 RESID 309 (N): CB 39.560 39.560 38.506 1.054 RESID 310 (A): N 122.194 122.194 123.981 -1.787 RESID 310 (A): HA 4.245 4.245 4.516 -0.271 RESID 310 (A): CA 53.563 53.563 52.200 1.363 RESID 310 (A): CB 19.267 19.267 19.113 0.154 RESID 311 (T): N 105.411 105.411 111.082 -5.671 RESID 311 (T): HA 5.040 5.040 4.611 0.429 RESID 311 (T): CA 57.064 57.064 58.900 -1.836 RESID 311 (T): CB 69.800 69.800 70.474 -0.674 RESID 312 (P): HA 4.142 4.142 4.242 -0.100 RESID 312 (P): CA 65.230 65.230 64.255 0.975 RESID 312 (P): CB 31.320 31.320 32.231 -0.911 RESID 313 (E): N 118.377 118.377 120.450 -2.073 RESID 313 (E): HA 4.066 4.066 4.243 -0.177 RESID 313 (E): CA 59.720 59.720 57.145 2.575 RESID 313 (E): CB 28.430 28.430 29.178 -0.748 RESID 314 (G): N 111.905 111.905 110.120 1.785 RESID 314 (G): CA 46.818 46.818 44.785 2.033 RESID 315 (R): N 119.012 119.012 121.470 -2.458 RESID 315 (R): HA 4.048 4.048 4.089 -0.041 RESID 315 (R): CA 60.601 60.601 56.221 4.380 RESID 315 (R): CB 30.600 30.600 30.382 0.218 RESID 316 (A): N 116.527 116.527 123.466 -6.939 RESID 316 (A): HA 3.950 3.950 4.272 -0.322 RESID 316 (A): CA 54.564 54.564 52.734 1.830 RESID 316 (A): CB 17.895 17.895 18.816 -0.921 RESID 317 (K): N 117.255 117.255 120.325 -3.070 RESID 317 (K): HA 4.038 4.038 4.283 -0.245 RESID 317 (K): CA 57.621 57.621 55.992 1.629 RESID 317 (K): CB 32.510 32.510 32.473 0.037 RESID 318 (N): N 114.158 114.158 118.809 -4.651 RESID 318 (N): HA 4.566 4.566 4.588 -0.022 RESID 318 (N): CA 54.640 54.640 53.334 1.306 RESID 318 (N): CB 37.809 37.809 38.412 -0.603 RESID 319 (R): N 118.146 118.146 122.118 -3.972 RESID 319 (R): HA 4.210 4.210 4.429 -0.219 RESID 319 (R): CA 56.000 56.000 55.823 0.177 RESID 319 (R): CB 29.168 29.168 30.058 -0.891 RESID 320 (R): N 121.512 121.512 123.441 -1.929 RESID 320 (R): HA 5.519 5.519 5.341 0.178 RESID 320 (R): CA 54.560 54.560 55.229 -0.669 RESID 320 (R): CB 32.000 32.000 31.762 0.238 RESID 321 (V): N 116.321 116.321 121.864 -5.543 RESID 321 (V): HA 5.637 5.637 4.781 0.856 RESID 321 (V): CA 59.400 59.400 61.854 -2.454 RESID 321 (V): CB 36.540 36.540 34.603 1.937 RESID 322 (E): N 123.621 123.621 125.329 -1.708 RESID 322 (E): HA 5.040 5.040 4.830 0.210 RESID 322 (E): CA 54.600 54.600 56.387 -1.787 RESID 322 (E): CB 33.174 33.174 31.417 1.757 RESID 323 (I): N 121.679 121.679 124.432 -2.753 RESID 323 (I): HA 4.466 4.466 4.516 -0.050 RESID 323 (I): CA 61.390 61.390 60.466 0.924 RESID 323 (I): CB 38.970 38.970 38.640 0.330 RESID 324 (V): N 130.199 130.199 127.617 2.582 RESID 324 (V): HA 4.719 4.719 4.659 0.060 RESID 324 (V): CA 61.240 61.240 60.911 0.329 RESID 324 (V): CB 34.700 34.700 33.699 1.001 RESID 325 (V): N 126.689 126.689 127.026 -0.337 RESID 325 (V): HA 4.303 4.303 4.369 -0.066 RESID 325 (V): CA 61.926 61.926 62.012 -0.086 RESID 325 (V): CB 32.650 32.650 31.636 1.014 N HA C CA CB H RESID 198 (A): 2.858 ----- ----- -0.399 -1.021 ----- RESID 200 (P): ----- -0.001 ----- 0.225 -0.083 ----- RESID 201 (G): 0.695 ----- ----- -0.445 ----- ----- RESID 203 (P): ----- -0.007 ----- -0.547 -0.415 ----- RESID 204 (A): -2.156 -0.580 ----- 0.509 -0.079 ----- RESID 205 (S): -1.892 -0.636 ----- 0.206 -0.184 ----- RESID 206 (G): 0.770 ----- ----- 1.002 ----- ----- RESID 208 (C): -1.407 -0.021 ----- -3.802 12.853 ----- RESID 209 (A): 0.426 -0.431 ----- 1.391 -1.211 ----- RESID 210 (D): -0.397 0.307 ----- -0.996 -0.600 ----- RESID 211 (L): -0.264 0.017 ----- 1.777 0.233 ----- RESID 212 (Q): -1.808 -0.367 ----- 2.473 -0.212 ----- RESID 213 (S): 0.559 -0.124 ----- -1.956 0.207 ----- RESID 214 (A): 1.458 0.031 ----- 2.424 -0.240 ----- RESID 215 (I): -4.816 -0.169 ----- 3.012 0.489 ----- RESID 216 (N): 0.199 -0.091 ----- 1.905 -1.014 ----- RESID 217 (A): -0.434 0.028 ----- 1.839 -0.795 ----- RESID 218 (V): -4.116 0.036 ----- 1.234 0.514 ----- RESID 219 (T): -4.156 -0.158 ----- 1.173 -0.901 ----- RESID 220 (G): 0.052 ----- ----- 1.700 ----- ----- RESID 221 (G): -0.964 ----- ----- -1.203 ----- ----- RESID 222 (P): ----- -0.045 ----- -0.019 0.555 ----- RESID 223 (I): 1.827 -0.339 ----- -0.522 -0.300 ----- RESID 224 (A): 1.106 -0.023 ----- 0.472 1.704 ----- RESID 225 (F): -2.063 -0.057 ----- -0.192 1.431 ----- RESID 226 (G): -4.694 ----- ----- -0.816 ----- ----- RESID 228 (D): -4.472 -0.357 ----- 0.191 -0.814 ----- RESID 229 (G): -1.896 ----- ----- 0.857 ----- ----- RESID 230 (A): -0.751 0.042 ----- 0.061 1.307 ----- RESID 231 (S): -1.112 -0.206 ----- -0.628 1.025 ----- RESID 232 (L): 2.281 -0.271 ----- 0.355 0.501 ----- RESID 233 (I): -0.127 -0.063 ----- 0.165 -1.108 ----- RESID 234 (P): ----- -0.279 ----- 1.901 -0.115 ----- RESID 235 (A): -3.978 -0.103 ----- 2.106 0.249 ----- RESID 236 (A): -4.270 -0.045 ----- 1.552 0.864 ----- RESID 237 (Y): -3.375 -0.328 ----- 5.149 -1.230 ----- RESID 238 (E): -2.364 0.063 ----- 1.976 -0.757 ----- RESID 239 (I): -1.685 -0.407 ----- 3.677 0.813 ----- RESID 240 (L): -2.740 -0.261 ----- 2.375 0.283 ----- RESID 241 (N): 2.283 -0.314 ----- 2.022 -2.051 ----- RESID 242 (R): -1.010 -0.133 ----- 3.243 0.761 ----- RESID 243 (V): 0.018 -0.595 ----- 4.059 0.086 ----- RESID 244 (A): -2.768 -0.320 ----- 2.286 -0.914 ----- RESID 245 (D): -4.030 -0.045 ----- 3.282 -1.061 ----- RESID 246 (K): -1.274 -0.241 ----- 1.785 -0.804 ----- RESID 247 (L): -4.509 -0.329 ----- 1.907 -0.379 ----- RESID 248 (K): -2.601 -0.225 ----- 2.207 -0.002 ----- RESID 249 (A): -4.104 0.117 ----- 0.271 -0.103 ----- RESID 250 (C): -3.499 0.234 ----- -4.541 14.796 ----- RESID 251 (P): ----- -0.222 ----- 0.885 -0.215 ----- RESID 252 (D): -4.972 0.258 ----- 0.438 -0.073 ----- RESID 253 (A): -0.266 -0.395 ----- 1.320 -0.376 ----- RESID 254 (R): 0.372 0.221 ----- -1.163 1.147 ----- RESID 255 (V): -7.905 0.378 ----- -2.538 2.963 ----- RESID 256 (T): 1.520 0.139 ----- -0.236 1.390 ----- RESID 257 (I): -0.769 0.085 ----- -1.857 -2.259 ----- RESID 258 (N): 0.731 0.184 ----- -0.385 2.189 ----- RESID 259 (G): -1.012 ----- ----- -0.311 ----- ----- RESID 260 (Y): -1.246 0.463 ----- 0.221 4.108 ----- RESID 261 (T): -2.585 -0.099 ----- -2.018 1.668 ----- RESID 262 (D): -5.051 -0.133 ----- 0.586 -0.368 ----- RESID 263 (N): -5.705 -0.019 ----- -0.625 -0.533 ----- RESID 264 (T): -1.193 -0.177 ----- 1.123 0.545 ----- RESID 265 (G): -0.454 ----- ----- 0.298 ----- ----- RESID 266 (S): -1.592 0.078 ----- -1.070 0.250 ----- RESID 268 (G): -4.678 ----- ----- 1.187 ----- ----- RESID 269 (I): -3.130 -0.006 ----- 0.828 0.860 ----- RESID 270 (N): 0.923 -0.015 ----- 1.829 -0.070 ----- RESID 271 (I): -1.467 -0.504 ----- 4.801 -1.020 ----- RESID 272 (P): ----- 0.240 ----- 1.076 -1.188 ----- RESID 273 (L): -1.258 -0.069 ----- 1.998 0.836 ----- RESID 274 (S): -1.611 -0.425 ----- 2.885 ----- ----- RESID 275 (A): 2.535 -0.273 ----- 2.071 -0.871 ----- RESID 276 (Q): 0.774 -0.096 ----- 1.154 -1.028 ----- RESID 277 (R): -1.895 -0.398 ----- 3.220 -1.269 ----- RESID 278 (A): -5.124 -0.230 ----- 2.295 -0.639 ----- RESID 279 (K): -1.087 -0.306 ----- 1.418 0.210 ----- RESID 280 (I): -2.453 -0.015 ----- 2.431 0.330 ----- RESID 281 (V): -1.886 -0.294 ----- 2.624 -0.247 ----- RESID 282 (A): -0.693 -0.280 ----- 2.500 1.007 ----- RESID 283 (D): -2.427 -0.229 ----- 2.153 -1.172 ----- RESID 284 (Y): 1.316 -0.215 ----- 3.487 -0.295 ----- RESID 285 (L): -3.214 -0.441 ----- 3.334 -0.804 ----- RESID 286 (V): 1.345 0.473 ----- 3.037 0.084 ----- RESID 287 (A): 2.184 -0.143 ----- 1.402 -1.475 ----- RESID 288 (R): -4.488 -0.043 ----- -2.114 -1.321 ----- RESID 289 (G): -3.069 ----- ----- 0.690 ----- ----- RESID 290 (V): 2.195 -0.522 ----- 1.637 -0.949 ----- RESID 291 (A): 0.689 -0.334 ----- 1.154 -0.573 ----- RESID 292 (G): 1.395 ----- ----- 2.430 ----- ----- RESID 293 (D): -3.246 0.123 ----- 0.355 -1.954 ----- RESID 294 (H): -0.470 -0.247 ----- -0.221 -2.353 ----- RESID 295 (I): -3.177 0.254 ----- -0.188 2.274 ----- RESID 296 (A): 1.348 0.094 ----- -1.087 1.920 ----- RESID 297 (T): -2.633 0.079 ----- -1.506 0.878 ----- RESID 298 (V): 0.520 -0.116 ----- 0.000 1.003 ----- RESID 299 (G): -0.124 ----- ----- 1.103 ----- ----- RESID 300 (L): 1.734 -0.171 ----- -0.897 0.227 ----- RESID 301 (G): -1.461 ----- ----- 1.443 ----- ----- RESID 302 (S): 3.533 -0.274 ----- 0.122 0.895 ----- RESID 303 (V): -3.179 -0.166 ----- -0.773 0.757 ----- RESID 304 (N): -6.141 -0.802 ----- 1.347 -0.936 ----- RESID 305 (P): ----- -0.384 ----- 1.171 -2.069 ----- RESID 306 (I): 0.315 -0.182 ----- -0.221 0.772 ----- RESID 307 (A): 4.352 -0.044 ----- -1.365 3.206 ----- RESID 308 (S): ----- -0.319 ----- 0.313 -0.238 ----- RESID 309 (N): -0.916 0.069 ----- 1.192 1.054 ----- RESID 310 (A): -1.787 -0.271 ----- 1.363 0.154 ----- RESID 311 (T): -5.671 0.429 ----- -1.836 -0.674 ----- RESID 312 (P): ----- -0.100 ----- 0.975 -0.911 ----- RESID 313 (E): -2.073 -0.177 ----- 2.575 -0.748 ----- RESID 314 (G): 1.785 ----- ----- 2.033 ----- ----- RESID 315 (R): -2.458 -0.041 ----- 4.380 0.218 ----- RESID 316 (A): -6.939 -0.322 ----- 1.830 -0.921 ----- RESID 317 (K): -3.070 -0.245 ----- 1.629 0.037 ----- RESID 318 (N): -4.651 -0.022 ----- 1.306 -0.603 ----- RESID 319 (R): -3.972 -0.219 ----- 0.177 -0.891 ----- RESID 320 (R): -1.929 0.178 ----- -0.669 0.238 ----- RESID 321 (V): -5.543 0.856 ----- -2.454 1.937 ----- RESID 322 (E): -1.708 0.210 ----- -1.787 1.757 ----- RESID 323 (I): -2.753 -0.050 ----- 0.924 0.330 ----- RESID 324 (V): 2.582 0.060 ----- 0.329 1.001 ----- RESID 325 (V): -0.337 -0.066 ----- -0.086 1.014 ----- DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 114 Average Difference: 1.478 +/- 2.430 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 135 Average Difference: 0.097 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.869 ppm Count: 124 Average Difference: -0.826 +/- 1.683 ppm DATA CS_STAT_INFO CB RMS: 2.190 ppm Count: 109 Average Difference: -0.272 +/- 2.183 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm