REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ggf_1_A DATA FIRST_RESID 320 DATA SEQUENCE GSSGSSGLVK EIDMLLKEYL LSGDISEAEH CLKELEVPHF HHELVYEAII DATA SEQUENCE MVLESTGEST FKMILDLLKS LWKSSTITVD QMKRGYERIY NEIPDINLDV DATA SEQUENCE PHSYSVLERF VEECFQAGII SKQLRDLCPS RSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 320 G HA2 0.000 nan 3.960 nan 0.000 0.244 320 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 320 G C 0.000 174.898 174.900 -0.003 0.000 0.946 320 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 321 S N 1.403 117.100 115.700 -0.004 0.000 2.530 321 S HA 0.223 4.690 4.470 -0.005 0.000 0.322 321 S C 0.286 174.882 174.600 -0.006 0.000 1.085 321 S CA -0.382 57.815 58.200 -0.005 0.000 1.096 321 S CB 1.643 64.839 63.200 -0.007 0.000 0.988 321 S HN 0.038 8.346 8.310 -0.004 0.000 0.466 322 S N 5.385 121.081 115.700 -0.006 0.000 2.355 322 S HA -0.122 4.344 4.470 -0.006 0.000 0.222 322 S C -0.245 174.350 174.600 -0.008 0.000 1.031 322 S CA 1.233 59.430 58.200 -0.006 0.000 0.993 322 S CB 0.338 63.535 63.200 -0.006 0.000 0.859 322 S HN 0.563 8.870 8.310 -0.006 0.000 0.453 323 G N -1.293 107.501 108.800 -0.010 0.000 2.576 323 G HA2 0.146 4.098 3.960 -0.014 0.000 0.290 323 G HA3 0.146 4.099 3.960 -0.013 0.000 0.290 323 G C -1.414 173.477 174.900 -0.015 0.000 1.442 323 G CA -0.623 44.470 45.100 -0.013 0.000 0.792 323 G HN -0.512 7.773 8.290 -0.009 0.000 0.491 324 S N -1.107 114.581 115.700 -0.019 0.000 3.711 324 S HA -0.367 4.086 4.470 -0.029 0.000 0.374 324 S C -0.249 174.339 174.600 -0.021 0.000 0.969 324 S CA 0.564 58.751 58.200 -0.022 0.000 1.198 324 S CB -0.434 62.755 63.200 -0.018 0.000 0.903 324 S HN 0.532 8.829 8.310 -0.021 0.000 0.493 325 S N 0.331 116.017 115.700 -0.022 0.000 2.452 325 S HA -0.016 4.445 4.470 -0.015 0.000 0.225 325 S C 0.134 174.720 174.600 -0.024 0.000 1.057 325 S CA 0.703 58.892 58.200 -0.019 0.000 0.949 325 S CB 1.144 64.335 63.200 -0.015 0.000 0.836 325 S HN -0.063 8.232 8.310 -0.025 0.000 0.518 326 G N 0.371 109.150 108.800 -0.035 0.000 2.519 326 G HA2 0.267 4.204 3.960 -0.037 0.000 0.307 326 G HA3 0.267 4.201 3.960 -0.043 0.000 0.307 326 G C -1.063 173.786 174.900 -0.085 0.000 1.266 326 G CA -0.784 44.287 45.100 -0.047 0.000 0.970 326 G HN -0.575 7.693 8.290 -0.036 0.000 0.481 327 L N 0.352 121.500 121.223 -0.125 0.000 2.168 327 L HA 0.092 4.692 4.340 -0.190 -0.374 0.203 327 L C 1.957 178.613 176.870 -0.357 0.000 1.078 327 L CA 1.806 56.501 54.840 -0.242 0.000 0.780 327 L CB 0.125 42.008 42.059 -0.294 0.000 0.939 327 L HN 0.263 8.437 8.230 -0.094 0.000 0.451 328 V N -0.551 119.172 119.914 -0.318 0.000 2.636 328 V HA -0.356 3.508 4.120 -0.427 0.000 0.258 328 V C 1.652 177.649 176.094 -0.162 0.000 1.092 328 V CA 3.280 65.425 62.300 -0.258 0.000 1.110 328 V CB -1.355 30.423 31.823 -0.076 0.000 0.685 328 V HN -0.025 8.034 8.190 -0.218 0.000 0.481 329 K N -1.421 118.903 120.400 -0.127 0.000 2.097 329 K HA -0.295 3.993 4.320 -0.053 0.000 0.205 329 K C 1.559 178.107 176.600 -0.086 0.000 1.050 329 K CA 2.638 58.877 56.287 -0.079 0.000 0.938 329 K CB -1.221 31.244 32.500 -0.059 0.000 0.718 329 K HN 0.141 8.262 8.250 -0.132 0.050 0.442 330 E N -0.566 119.559 120.200 -0.125 0.000 2.108 330 E HA -0.386 3.918 4.350 -0.077 0.000 0.203 330 E C 2.321 178.872 176.600 -0.082 0.000 1.022 330 E CA 3.620 59.956 56.400 -0.107 0.000 0.823 330 E CB -0.590 29.025 29.700 -0.143 0.000 0.744 330 E HN 0.014 8.165 8.360 -0.161 0.112 0.456 331 I N -1.821 118.689 120.570 -0.100 0.000 2.127 331 I HA -0.514 3.632 4.170 -0.039 0.000 0.241 331 I C 1.703 177.806 176.117 -0.024 0.000 1.075 331 I CA 3.691 64.961 61.300 -0.051 0.000 1.334 331 I CB -0.300 37.679 38.000 -0.035 0.000 1.040 331 I HN -0.757 7.358 8.210 -0.159 -0.000 0.405 332 D N -0.589 119.799 120.400 -0.020 0.000 2.120 332 D HA -0.382 4.265 4.640 0.011 0.000 0.191 332 D C 2.293 178.594 176.300 0.002 0.000 0.994 332 D CA 3.540 57.540 54.000 -0.001 0.000 0.838 332 D CB 0.165 40.964 40.800 -0.001 0.000 0.976 332 D HN -0.876 7.473 8.370 -0.036 0.000 0.447 333 M N -1.509 118.086 119.600 -0.008 0.000 2.270 333 M HA -0.590 3.891 4.480 0.002 0.000 0.254 333 M C 2.259 178.566 176.300 0.011 0.000 1.072 333 M CA 3.788 59.087 55.300 -0.002 0.000 1.077 333 M CB -0.579 32.012 32.600 -0.015 0.000 1.288 333 M HN -0.451 7.828 8.290 -0.019 0.000 0.424 334 L N -1.299 119.926 121.223 0.004 0.000 1.991 334 L HA -0.330 4.020 4.340 0.017 0.000 0.221 334 L C 1.482 178.386 176.870 0.057 0.000 1.079 334 L CA 3.530 58.380 54.840 0.016 0.000 0.778 334 L CB -0.665 41.390 42.059 -0.008 0.000 0.893 334 L HN -0.602 7.628 8.230 -0.011 -0.007 0.437 335 L N -2.602 118.653 121.223 0.052 0.000 2.079 335 L HA -0.524 3.907 4.340 0.151 0.000 0.210 335 L C 2.208 179.161 176.870 0.137 0.000 1.081 335 L CA 3.068 57.974 54.840 0.110 0.000 0.752 335 L CB -0.788 41.311 42.059 0.066 0.000 0.896 335 L HN -0.372 7.873 8.230 0.024 0.000 0.433 336 K N -1.388 119.055 120.400 0.072 0.000 2.009 336 K HA -0.380 3.966 4.320 0.043 0.000 0.210 336 K C 2.925 179.555 176.600 0.049 0.000 1.049 336 K CA 2.736 59.052 56.287 0.048 0.000 0.929 336 K CB -0.932 31.583 32.500 0.025 0.000 0.714 336 K HN -0.040 8.144 8.250 0.050 0.097 0.440 337 E N -0.921 119.314 120.200 0.058 0.000 2.110 337 E HA -0.330 4.035 4.350 0.025 0.000 0.193 337 E C 2.347 178.995 176.600 0.079 0.000 0.988 337 E CA 2.732 59.163 56.400 0.052 0.000 0.804 337 E CB -0.189 29.539 29.700 0.046 0.000 0.745 337 E HN -0.189 8.205 8.360 0.056 0.000 0.458 338 Y N 1.231 121.531 120.300 0.000 0.000 2.207 338 Y HA -0.323 4.231 4.550 0.008 0.000 0.287 338 Y C 1.799 177.705 175.900 0.010 0.000 1.156 338 Y CA 3.114 61.218 58.100 0.006 0.000 1.182 338 Y CB -0.105 38.359 38.460 0.006 0.000 0.979 338 Y HN -0.198 8.120 8.280 0.224 0.097 0.521 339 L N -3.453 117.678 121.223 -0.153 0.000 2.209 339 L HA -0.227 3.854 4.340 -0.432 0.000 0.207 339 L C 1.480 178.263 176.870 -0.145 0.000 1.094 339 L CA 1.766 56.470 54.840 -0.226 0.000 0.790 339 L CB 0.281 42.296 42.059 -0.074 0.000 0.932 339 L HN -0.516 7.627 8.230 0.037 0.109 0.447 340 L N -2.925 118.254 121.223 -0.075 0.000 2.217 340 L HA -0.251 4.060 4.340 -0.048 0.000 0.211 340 L C 1.701 178.538 176.870 -0.054 0.000 1.107 340 L CA 2.289 57.099 54.840 -0.049 0.000 0.783 340 L CB 0.152 42.199 42.059 -0.020 0.000 0.919 340 L HN -0.333 7.783 8.230 -0.043 0.088 0.442 341 S N -1.889 113.772 115.700 -0.065 0.000 2.510 341 S HA 0.106 4.556 4.470 -0.034 0.000 0.230 341 S C 0.387 174.934 174.600 -0.089 0.000 1.066 341 S CA 0.339 58.510 58.200 -0.049 0.000 0.941 341 S CB 1.599 64.796 63.200 -0.006 0.000 0.829 341 S HN 0.145 8.385 8.310 -0.073 0.027 0.530 342 G N 2.319 111.003 108.800 -0.193 0.000 2.452 342 G HA2 -0.333 3.384 3.960 -0.529 0.000 0.275 342 G HA3 -0.333 3.519 3.960 -0.181 0.000 0.275 342 G C -1.479 173.358 174.900 -0.104 0.000 1.131 342 G CA 0.127 45.070 45.100 -0.262 0.000 1.031 342 G HN -0.204 7.820 8.290 -0.240 0.123 0.511 343 D N -0.520 119.889 120.400 0.015 0.000 2.470 343 D HA 0.261 4.980 4.640 0.133 0.000 0.233 343 D C 0.086 176.606 176.300 0.366 0.000 1.372 343 D CA -0.762 53.338 54.000 0.166 0.000 0.994 343 D CB 2.059 42.920 40.800 0.102 0.000 1.377 343 D HN -0.785 7.577 8.370 -0.014 0.000 0.586 344 I N 4.807 125.610 120.570 0.388 0.000 2.208 344 I HA -0.458 3.767 4.170 0.092 0.000 0.245 344 I C 1.364 177.531 176.117 0.083 0.000 1.097 344 I CA 3.214 64.638 61.300 0.207 0.000 1.363 344 I CB 0.111 38.182 38.000 0.118 0.000 1.051 344 I HN 0.313 8.715 8.210 0.320 0.000 0.413 345 S N -0.405 115.350 115.700 0.093 0.000 2.368 345 S HA -0.499 3.996 4.470 0.040 0.000 0.226 345 S C 1.717 176.366 174.600 0.083 0.000 1.044 345 S CA 3.776 62.015 58.200 0.065 0.000 1.062 345 S CB -0.635 62.602 63.200 0.061 0.000 0.931 345 S HN 0.211 8.586 8.310 0.109 0.000 0.440 346 E N 1.675 121.939 120.200 0.107 0.000 2.033 346 E HA -0.404 4.014 4.350 0.113 0.000 0.199 346 E C 1.807 178.462 176.600 0.091 0.000 1.011 346 E CA 3.200 59.665 56.400 0.108 0.000 0.815 346 E CB -0.473 29.292 29.700 0.108 0.000 0.755 346 E HN -0.375 8.055 8.360 0.117 0.000 0.451 347 A N -1.545 121.322 122.820 0.078 0.000 1.892 347 A HA -0.431 3.900 4.320 0.018 0.000 0.218 347 A C 1.966 179.537 177.584 -0.022 0.000 1.188 347 A CA 3.416 55.450 52.037 -0.006 0.000 0.631 347 A CB -0.845 18.050 19.000 -0.175 0.000 0.822 347 A HN -0.650 7.581 8.150 0.136 0.000 0.447 348 E N -1.395 118.794 120.200 -0.019 0.000 2.048 348 E HA -0.485 3.830 4.350 -0.059 0.000 0.202 348 E C 1.725 178.359 176.600 0.058 0.000 1.021 348 E CA 3.315 59.707 56.400 -0.013 0.000 0.825 348 E CB -0.233 29.460 29.700 -0.011 0.000 0.756 348 E HN 0.024 8.371 8.360 -0.017 0.003 0.454 349 H N -0.405 118.650 119.070 -0.024 0.000 2.290 349 H HA -0.348 4.198 4.556 -0.016 0.000 0.298 349 H C 2.526 177.845 175.328 -0.014 0.000 1.087 349 H CA 2.605 58.644 56.048 -0.015 0.000 1.291 349 H CB 0.499 30.259 29.762 -0.004 0.000 1.369 349 H HN -0.623 7.756 8.280 0.165 0.000 0.492 350 C N -1.641 117.696 119.300 0.061 0.000 2.376 350 C HA -0.498 3.901 4.460 -0.103 0.000 0.275 350 C C 1.796 176.788 174.990 0.004 0.000 1.200 350 C CA 5.650 64.652 59.018 -0.027 0.000 1.756 350 C CB -0.620 27.107 27.740 -0.022 0.000 2.050 350 C HN -0.091 8.189 8.230 0.083 0.000 0.460 351 L N -0.293 120.934 121.223 0.007 0.000 1.956 351 L HA -0.421 3.918 4.340 -0.001 0.000 0.216 351 L C 2.177 179.073 176.870 0.043 0.000 1.073 351 L CA 3.425 58.265 54.840 -0.000 0.000 0.762 351 L CB -0.179 41.843 42.059 -0.062 0.000 0.889 351 L HN 0.383 8.614 8.230 0.002 0.000 0.433 352 K N -1.637 118.798 120.400 0.057 0.000 2.152 352 K HA -0.395 3.973 4.320 0.080 0.000 0.206 352 K C 2.754 179.406 176.600 0.087 0.000 1.048 352 K CA 3.572 59.906 56.287 0.078 0.000 0.933 352 K CB -0.430 32.111 32.500 0.069 0.000 0.721 352 K HN -0.386 7.892 8.250 0.047 0.000 0.447 353 E N -1.246 119.014 120.200 0.099 0.000 2.265 353 E HA -0.206 4.194 4.350 0.083 0.000 0.196 353 E C 1.484 178.100 176.600 0.027 0.000 0.996 353 E CA 2.443 58.878 56.400 0.057 0.000 0.832 353 E CB -0.300 29.383 29.700 -0.029 0.000 0.756 353 E HN 0.208 8.422 8.360 0.113 0.214 0.491 354 L N -3.235 118.006 121.223 0.031 0.000 2.478 354 L HA -0.106 4.241 4.340 0.013 0.000 0.223 354 L C -0.360 176.535 176.870 0.042 0.000 1.140 354 L CA 0.183 55.039 54.840 0.028 0.000 0.842 354 L CB 0.239 42.315 42.059 0.029 0.000 0.953 354 L HN -0.361 7.719 8.230 0.039 0.174 0.452 355 E N -4.006 116.218 120.200 0.039 0.000 2.238 355 E HA -0.345 4.006 4.350 0.002 0.000 0.219 355 E C -0.733 175.853 176.600 -0.023 0.000 1.275 355 E CA 1.079 57.486 56.400 0.010 0.000 0.714 355 E CB -2.201 27.507 29.700 0.012 0.000 1.154 355 E HN -0.435 7.764 8.360 0.047 0.189 0.363 356 V N -7.867 112.038 119.914 -0.014 0.000 2.383 356 V HA 0.548 4.501 4.120 -0.278 0.000 0.264 356 V C -1.139 174.781 176.094 -0.290 0.000 1.001 356 V CA -3.167 59.091 62.300 -0.070 0.000 0.828 356 V CB 0.475 32.476 31.823 0.296 0.000 1.069 356 V HN -0.561 7.653 8.190 0.048 0.005 0.451 357 P HA 0.061 3.179 4.420 -2.170 0.000 0.217 357 P C 0.107 176.899 177.300 -0.847 0.000 1.151 357 P CA 1.942 64.382 63.100 -1.100 0.000 0.828 357 P CB 0.466 31.774 31.700 -0.653 0.000 0.788 358 H N -4.958 113.901 119.070 -0.351 0.000 2.561 358 H HA -0.146 4.271 4.556 -0.231 0.000 0.278 358 H C 0.013 175.042 175.328 -0.497 0.000 1.014 358 H CA 0.169 56.023 56.048 -0.323 0.000 1.211 358 H CB -1.696 27.884 29.762 -0.303 0.000 1.365 358 H HN 0.397 7.813 8.280 -1.440 0.000 0.594 359 F N -1.647 118.268 119.950 -0.058 0.000 2.850 359 F HA 0.223 4.514 4.527 -0.392 0.000 0.306 359 F C -0.555 175.148 175.800 -0.163 0.000 1.162 359 F CA -0.945 56.953 58.000 -0.171 0.000 1.327 359 F CB 0.088 39.111 39.000 0.039 0.000 0.953 359 F HN -0.790 7.310 8.300 -0.003 0.198 0.507 360 H N 1.307 120.228 119.070 -0.249 0.000 2.388 360 H HA -0.131 4.389 4.556 -0.060 0.000 0.304 360 H C 1.324 176.581 175.328 -0.118 0.000 1.049 360 H CA 2.413 58.384 56.048 -0.128 0.000 1.371 360 H CB 1.325 31.044 29.762 -0.071 0.000 1.436 360 H HN -0.769 7.274 8.280 -0.263 0.080 0.544 361 H N -1.547 117.648 119.070 0.209 0.000 2.431 361 H HA -0.232 4.680 4.556 0.151 -0.265 0.297 361 H C 1.770 177.178 175.328 0.134 0.000 1.115 361 H CA 1.876 58.009 56.048 0.142 0.000 1.277 361 H CB -0.976 28.837 29.762 0.085 0.000 1.372 361 H HN 0.401 8.522 8.280 -0.264 0.000 0.516 362 E N -0.624 119.637 120.200 0.101 0.000 2.047 362 E HA -0.296 4.195 4.350 0.235 0.000 0.191 362 E C 1.626 178.324 176.600 0.164 0.000 0.987 362 E CA 2.418 58.932 56.400 0.190 0.000 0.799 362 E CB -0.439 29.367 29.700 0.178 0.000 0.752 362 E HN 0.027 8.132 8.360 -0.382 0.027 0.449 363 L N 0.045 121.325 121.223 0.095 0.000 1.951 363 L HA -0.432 3.936 4.340 0.046 0.000 0.222 363 L C 1.428 178.323 176.870 0.042 0.000 1.078 363 L CA 3.341 58.212 54.840 0.051 0.000 0.778 363 L CB -0.676 41.382 42.059 -0.003 0.000 0.893 363 L HN -0.782 7.413 8.230 0.073 0.079 0.436 364 V N -2.150 117.790 119.914 0.043 0.000 2.317 364 V HA -0.588 3.508 4.120 -0.039 0.000 0.251 364 V C 1.995 178.041 176.094 -0.080 0.000 1.065 364 V CA 4.729 67.021 62.300 -0.013 0.000 1.049 364 V CB -0.963 30.879 31.823 0.033 0.000 0.651 364 V HN -0.687 7.541 8.190 0.063 0.000 0.450 365 Y N 0.300 120.536 120.300 -0.107 0.000 2.128 365 Y HA -0.445 3.969 4.550 -0.226 0.000 0.284 365 Y C 2.014 177.832 175.900 -0.137 0.000 1.154 365 Y CA 3.209 61.227 58.100 -0.137 0.000 1.149 365 Y CB -0.044 38.389 38.460 -0.046 0.000 0.976 365 Y HN -0.815 7.503 8.280 0.198 0.081 0.505 366 E N -1.907 118.362 120.200 0.116 0.000 2.051 366 E HA -0.496 3.876 4.350 0.037 0.000 0.192 366 E C 2.312 178.835 176.600 -0.127 0.000 0.991 366 E CA 2.825 59.239 56.400 0.023 0.000 0.799 366 E CB -0.534 29.214 29.700 0.080 0.000 0.748 366 E HN 0.048 8.454 8.360 0.213 0.082 0.449 367 A N -0.356 122.388 122.820 -0.127 0.000 1.884 367 A HA -0.300 3.966 4.320 -0.090 0.000 0.219 367 A C 2.158 179.543 177.584 -0.331 0.000 1.197 367 A CA 3.111 55.052 52.037 -0.161 0.000 0.637 367 A CB -0.673 18.256 19.000 -0.117 0.000 0.827 367 A HN 0.019 8.121 8.150 -0.080 0.000 0.450 368 I N -2.782 117.489 120.570 -0.498 0.000 2.264 368 I HA -0.551 2.993 4.170 -1.044 0.000 0.248 368 I C 1.602 177.415 176.117 -0.508 0.000 1.111 368 I CA 4.118 64.991 61.300 -0.711 0.000 1.382 368 I CB -0.254 37.306 38.000 -0.734 0.000 1.060 368 I HN -0.612 7.332 8.210 -0.443 0.000 0.418 369 I N -2.579 117.734 120.570 -0.428 0.000 2.361 369 I HA -0.366 3.626 4.170 -0.296 0.000 0.251 369 I C 1.812 177.821 176.117 -0.179 0.000 1.133 369 I CA 2.423 63.543 61.300 -0.300 0.000 1.413 369 I CB -1.464 36.374 38.000 -0.270 0.000 1.073 369 I HN -0.822 7.006 8.210 -0.462 0.105 0.424 370 M N -0.574 118.926 119.600 -0.167 0.000 2.175 370 M HA -0.366 4.080 4.480 -0.057 0.000 0.264 370 M C 2.431 178.682 176.300 -0.080 0.000 1.063 370 M CA 4.415 59.661 55.300 -0.090 0.000 1.119 370 M CB -0.308 32.259 32.600 -0.055 0.000 1.377 370 M HN -0.527 7.499 8.290 -0.206 0.140 0.415 371 V N -0.042 119.782 119.914 -0.150 0.000 2.379 371 V HA -0.471 3.652 4.120 0.006 0.000 0.245 371 V C 1.387 177.458 176.094 -0.039 0.000 1.044 371 V CA 4.394 66.644 62.300 -0.083 0.000 1.036 371 V CB -0.153 31.549 31.823 -0.203 0.000 0.664 371 V HN -0.719 7.230 8.190 -0.256 0.088 0.453 372 L N -3.364 117.807 121.223 -0.086 0.000 2.072 372 L HA -0.311 4.046 4.340 0.028 0.000 0.205 372 L C 1.451 178.337 176.870 0.027 0.000 1.079 372 L CA 2.256 57.088 54.840 -0.013 0.000 0.752 372 L CB -0.134 41.901 42.059 -0.040 0.000 0.906 372 L HN -0.668 7.460 8.230 -0.171 0.000 0.436 373 E N -4.072 116.124 120.200 -0.006 0.000 2.046 373 E HA -0.147 4.230 4.350 0.045 0.000 0.190 373 E C 0.662 177.278 176.600 0.027 0.000 0.982 373 E CA 1.031 57.442 56.400 0.018 0.000 0.800 373 E CB 0.698 30.396 29.700 -0.003 0.000 0.756 373 E HN -0.109 8.107 8.360 -0.049 0.114 0.449 374 S N -0.766 114.940 115.700 0.009 0.000 2.610 374 S HA 0.022 4.503 4.470 0.019 0.000 0.273 374 S C -1.100 173.508 174.600 0.012 0.000 1.274 374 S CA 0.250 58.459 58.200 0.014 0.000 1.023 374 S CB 0.650 63.857 63.200 0.012 0.000 0.962 374 S HN -0.123 8.063 8.310 -0.007 0.119 0.523 375 T N 2.586 117.145 114.554 0.009 0.000 2.855 375 T HA 0.134 4.463 4.350 -0.035 0.000 0.281 375 T C 0.124 174.825 174.700 0.002 0.000 1.007 375 T CA -0.538 61.555 62.100 -0.011 0.000 1.009 375 T CB 1.010 69.871 68.868 -0.012 0.000 0.983 375 T HN -0.170 8.079 8.240 0.014 0.000 0.455 376 G N 7.952 116.749 108.800 -0.004 0.000 3.400 376 G HA2 -0.078 3.876 3.960 -0.010 0.000 0.679 376 G HA3 -0.078 3.889 3.960 0.012 0.000 0.679 376 G C -0.225 174.699 174.900 0.041 0.000 1.239 376 G CA -0.537 44.568 45.100 0.007 0.000 1.049 376 G HN -0.023 8.252 8.290 -0.025 0.000 0.539 377 E N 3.503 123.711 120.200 0.015 0.000 2.253 377 E HA -0.524 3.847 4.350 0.035 0.000 0.202 377 E C 1.229 177.913 176.600 0.140 0.000 1.014 377 E CA 2.287 58.711 56.400 0.040 0.000 0.823 377 E CB -0.084 29.593 29.700 -0.038 0.000 0.736 377 E HN 0.496 8.844 8.360 -0.020 0.000 0.478 378 S N -1.267 114.485 115.700 0.085 0.000 2.456 378 S HA -0.363 4.148 4.470 0.069 0.000 0.232 378 S C 1.987 176.659 174.600 0.119 0.000 1.046 378 S CA 3.653 61.899 58.200 0.077 0.000 1.175 378 S CB -0.388 62.831 63.200 0.033 0.000 1.129 378 S HN 0.115 8.397 8.310 0.050 0.058 0.420 379 T N 3.704 118.322 114.554 0.107 0.000 2.685 379 T HA -0.374 4.023 4.350 0.078 0.000 0.268 379 T C 1.468 176.294 174.700 0.209 0.000 1.034 379 T CA 3.863 66.032 62.100 0.115 0.000 1.149 379 T CB -0.534 68.381 68.868 0.077 0.000 0.860 379 T HN -0.574 7.714 8.240 0.080 0.000 0.449 380 F N 2.746 122.770 119.950 0.123 0.000 2.065 380 F HA -0.548 4.192 4.527 0.355 0.000 0.298 380 F C 1.199 177.143 175.800 0.241 0.000 1.112 380 F CA 3.712 61.857 58.000 0.241 0.000 1.212 380 F CB -0.026 39.080 39.000 0.178 0.000 0.975 380 F HN -0.860 7.642 8.300 0.346 0.006 0.476 381 K N -0.558 120.109 120.400 0.445 0.000 1.965 381 K HA -0.387 4.105 4.320 0.286 0.000 0.214 381 K C 2.415 179.116 176.600 0.169 0.000 1.042 381 K CA 2.925 59.376 56.287 0.273 0.000 0.950 381 K CB -0.136 32.489 32.500 0.208 0.000 0.733 381 K HN 0.221 8.734 8.250 0.439 0.000 0.441 382 M N -0.860 118.832 119.600 0.155 0.000 2.308 382 M HA -0.491 4.092 4.480 0.170 0.000 0.257 382 M C 2.622 179.121 176.300 0.333 0.000 1.070 382 M CA 4.117 59.522 55.300 0.175 0.000 1.080 382 M CB -0.318 32.279 32.600 -0.004 0.000 1.274 382 M HN -0.367 8.003 8.290 0.134 0.000 0.434 383 I N -2.554 118.199 120.570 0.304 0.000 2.118 383 I HA -0.451 3.919 4.170 0.334 0.000 0.241 383 I C 1.986 178.257 176.117 0.257 0.000 1.070 383 I CA 2.992 64.469 61.300 0.295 0.000 1.327 383 I CB -1.685 36.434 38.000 0.198 0.000 1.034 383 I HN -0.019 8.333 8.210 0.237 0.000 0.405 384 L N 0.786 122.116 121.223 0.178 0.000 1.978 384 L HA -0.426 3.719 4.340 -0.325 0.000 0.218 384 L C 1.697 178.534 176.870 -0.056 0.000 1.075 384 L CA 3.675 58.401 54.840 -0.191 0.000 0.767 384 L CB -0.663 41.089 42.059 -0.513 0.000 0.890 384 L HN -0.136 8.154 8.230 0.194 0.057 0.434 385 D N -1.588 118.825 120.400 0.022 0.000 2.117 385 D HA -0.299 4.345 4.640 0.008 0.000 0.197 385 D C 2.338 178.670 176.300 0.053 0.000 0.987 385 D CA 3.221 57.249 54.000 0.046 0.000 0.829 385 D CB -0.016 40.838 40.800 0.090 0.000 0.961 385 D HN -0.236 8.166 8.370 0.053 0.000 0.460 386 L N 0.818 122.087 121.223 0.076 0.000 1.963 386 L HA -0.484 3.765 4.340 -0.153 0.000 0.220 386 L C 1.254 178.089 176.870 -0.059 0.000 1.076 386 L CA 3.622 58.403 54.840 -0.099 0.000 0.772 386 L CB -0.186 41.692 42.059 -0.302 0.000 0.892 386 L HN 0.192 8.352 8.230 0.168 0.171 0.435 387 L N -3.712 117.519 121.223 0.014 0.000 2.042 387 L HA -0.567 3.803 4.340 0.051 0.000 0.210 387 L C 2.267 179.206 176.870 0.115 0.000 1.076 387 L CA 3.223 58.107 54.840 0.074 0.000 0.749 387 L CB -0.892 41.247 42.059 0.134 0.000 0.893 387 L HN -0.246 8.012 8.230 0.048 0.000 0.432 388 K N -1.169 119.270 120.400 0.064 0.000 1.977 388 K HA -0.484 3.861 4.320 0.042 0.000 0.218 388 K C 2.272 178.936 176.600 0.106 0.000 1.051 388 K CA 3.565 59.884 56.287 0.054 0.000 0.953 388 K CB -0.370 32.127 32.500 -0.006 0.000 0.727 388 K HN -0.391 7.818 8.250 0.035 0.061 0.445 389 S N -0.887 114.851 115.700 0.063 0.000 2.392 389 S HA -0.404 4.104 4.470 0.063 0.000 0.225 389 S C 2.021 176.663 174.600 0.071 0.000 1.041 389 S CA 3.544 61.779 58.200 0.058 0.000 1.100 389 S CB -0.228 62.989 63.200 0.028 0.000 1.029 389 S HN -0.119 8.216 8.310 0.041 0.000 0.424 390 L N 0.160 121.402 121.223 0.032 0.000 2.054 390 L HA -0.405 4.295 4.340 -0.037 -0.382 0.220 390 L C 2.280 179.177 176.870 0.044 0.000 1.081 390 L CA 3.016 57.854 54.840 -0.003 0.000 0.780 390 L CB -0.423 41.603 42.059 -0.054 0.000 0.893 390 L HN -0.461 7.771 8.230 0.003 0.000 0.438 391 W N -1.184 120.091 121.300 -0.041 0.000 2.329 391 W HA -0.442 4.208 4.660 -0.017 0.000 0.324 391 W C 2.258 178.767 176.519 -0.016 0.000 1.222 391 W CA 3.429 60.763 57.345 -0.018 0.000 1.270 391 W CB 0.029 29.491 29.460 0.003 0.000 1.167 391 W HN -0.095 8.251 8.180 0.278 0.000 0.467 392 K N -3.243 117.414 120.400 0.429 0.000 2.360 392 K HA -0.266 4.305 4.320 0.419 0.000 0.201 392 K C 1.860 178.525 176.600 0.109 0.000 1.046 392 K CA 1.866 58.325 56.287 0.285 0.000 0.940 392 K CB -0.480 32.126 32.500 0.177 0.000 0.748 392 K HN -0.127 8.364 8.250 0.401 0.000 0.465 393 S N -1.214 114.516 115.700 0.050 0.000 2.768 393 S HA 0.159 4.628 4.470 -0.001 0.000 0.246 393 S C -0.597 173.963 174.600 -0.066 0.000 1.006 393 S CA -0.699 57.495 58.200 -0.010 0.000 1.075 393 S CB -0.739 62.450 63.200 -0.018 0.000 0.786 393 S HN -0.304 7.872 8.310 0.076 0.179 0.468 394 S N -0.413 115.223 115.700 -0.107 0.000 3.462 394 S HA -0.361 3.941 4.470 -0.279 0.000 0.370 394 S C -0.337 174.154 174.600 -0.182 0.000 1.028 394 S CA 1.519 59.612 58.200 -0.178 0.000 1.119 394 S CB -1.184 61.951 63.200 -0.108 0.000 0.906 394 S HN -0.187 7.958 8.310 -0.071 0.122 0.471 395 T N -3.065 111.361 114.554 -0.212 0.000 3.018 395 T HA 0.034 4.315 4.350 -0.115 0.000 0.246 395 T C -1.345 173.210 174.700 -0.243 0.000 1.026 395 T CA 1.388 63.378 62.100 -0.183 0.000 1.081 395 T CB 1.688 70.454 68.868 -0.169 0.000 0.970 395 T HN -0.497 7.589 8.240 -0.231 0.015 0.475 396 I N -0.361 119.969 120.570 -0.400 0.000 2.466 396 I HA 0.445 4.721 4.170 -0.178 -0.213 0.289 396 I C -1.012 174.576 176.117 -0.882 0.000 1.026 396 I CA -1.421 59.626 61.300 -0.422 0.000 1.078 396 I CB 3.375 41.245 38.000 -0.216 0.000 1.249 396 I HN -0.796 7.127 8.210 -0.480 0.000 0.429 397 T N 6.526 120.829 114.554 -0.418 0.000 2.913 397 T HA 0.248 4.168 4.350 -0.717 0.000 0.287 397 T C 1.172 175.932 174.700 0.100 0.000 1.008 397 T CA -2.643 59.250 62.100 -0.346 0.000 1.067 397 T CB 1.839 70.633 68.868 -0.123 0.000 0.996 397 T HN 0.149 8.625 8.240 -0.163 -0.334 0.513 398 V N 5.302 125.468 119.914 0.420 0.000 2.233 398 V HA -0.558 4.091 4.120 0.880 0.000 0.256 398 V C 1.755 178.064 176.094 0.360 0.000 1.069 398 V CA 4.404 67.057 62.300 0.588 0.000 1.054 398 V CB 0.115 32.172 31.823 0.391 0.000 0.664 398 V HN 0.553 8.930 8.190 0.311 0.000 0.453 399 D N -1.105 119.430 120.400 0.226 0.000 2.108 399 D HA -0.311 4.430 4.640 0.170 0.000 0.190 399 D C 2.200 178.626 176.300 0.209 0.000 0.995 399 D CA 3.828 57.934 54.000 0.177 0.000 0.834 399 D CB -0.741 40.129 40.800 0.117 0.000 0.967 399 D HN 0.253 8.737 8.370 0.189 0.000 0.446 400 Q N -2.996 116.920 119.800 0.193 0.000 2.315 400 Q HA -0.401 4.086 4.340 0.245 0.000 0.213 400 Q C 2.064 178.229 176.000 0.275 0.000 0.994 400 Q CA 3.153 59.090 55.803 0.224 0.000 0.906 400 Q CB -0.465 28.382 28.738 0.181 0.000 0.918 400 Q HN 0.420 8.780 8.270 0.150 0.000 0.427 401 M N -1.052 118.752 119.600 0.341 0.000 2.412 401 M HA -0.099 4.598 4.480 0.363 0.000 0.263 401 M C 0.468 177.021 176.300 0.421 0.000 1.122 401 M CA 2.184 57.734 55.300 0.417 0.000 1.179 401 M CB -0.009 32.938 32.600 0.579 0.000 1.335 401 M HN -0.347 7.982 8.290 0.355 0.174 0.465 402 K N 0.361 120.959 120.400 0.331 0.000 2.074 402 K HA -0.448 4.041 4.320 0.280 0.000 0.209 402 K C 2.107 178.860 176.600 0.254 0.000 1.048 402 K CA 3.463 59.912 56.287 0.271 0.000 0.926 402 K CB -0.637 31.972 32.500 0.181 0.000 0.713 402 K HN 0.316 8.568 8.250 0.309 0.183 0.444 403 R N -1.521 119.103 120.500 0.207 0.000 2.083 403 R HA -0.250 4.155 4.340 0.107 0.000 0.237 403 R C 2.552 178.947 176.300 0.158 0.000 1.137 403 R CA 3.104 59.292 56.100 0.147 0.000 0.951 403 R CB -0.897 29.473 30.300 0.118 0.000 0.851 403 R HN 0.255 8.647 8.270 0.214 0.007 0.434 404 G N -1.520 107.398 108.800 0.197 0.000 2.491 404 G HA2 -0.250 3.921 3.960 0.232 0.000 0.218 404 G HA3 -0.250 3.752 3.960 0.071 0.000 0.218 404 G C 1.840 176.729 174.900 -0.017 0.000 1.180 404 G CA 2.046 47.226 45.100 0.133 0.000 0.774 404 G HN -0.427 8.006 8.290 0.237 0.000 0.562 405 Y N 1.218 121.462 120.300 -0.093 0.000 2.089 405 Y HA -0.476 3.768 4.550 -0.509 0.000 0.282 405 Y C 2.422 177.929 175.900 -0.655 0.000 1.139 405 Y CA 4.398 62.236 58.100 -0.436 0.000 1.123 405 Y CB -0.444 37.844 38.460 -0.287 0.000 0.980 405 Y HN -0.787 7.670 8.280 0.294 0.000 0.493 406 E N -1.319 118.844 120.200 -0.063 0.000 2.045 406 E HA -0.536 3.936 4.350 0.204 0.000 0.212 406 E C 2.514 179.126 176.600 0.020 0.000 1.039 406 E CA 3.270 59.701 56.400 0.051 0.000 0.860 406 E CB -0.447 29.326 29.700 0.122 0.000 0.776 406 E HN -0.269 8.164 8.360 0.121 0.000 0.467 407 R N -2.363 118.179 120.500 0.070 0.000 2.165 407 R HA -0.328 4.064 4.340 0.085 0.000 0.254 407 R C 2.669 179.090 176.300 0.201 0.000 1.153 407 R CA 2.750 58.934 56.100 0.140 0.000 0.971 407 R CB -0.767 29.629 30.300 0.160 0.000 0.878 407 R HN -0.294 8.021 8.270 0.076 0.000 0.449 408 I N -0.516 120.084 120.570 0.050 0.000 2.133 408 I HA -0.426 3.728 4.170 -0.027 0.000 0.238 408 I C 1.794 177.900 176.117 -0.018 0.000 1.074 408 I CA 2.640 63.873 61.300 -0.113 0.000 1.342 408 I CB -0.920 36.838 38.000 -0.403 0.000 1.053 408 I HN -0.383 7.700 8.210 -0.036 0.105 0.404 409 Y N -2.807 117.511 120.300 0.030 0.000 2.283 409 Y HA -0.408 4.094 4.550 -0.080 0.000 0.285 409 Y C 2.512 178.412 175.900 0.000 0.000 1.176 409 Y CA 2.076 60.168 58.100 -0.012 0.000 1.229 409 Y CB -0.887 37.582 38.460 0.016 0.000 0.975 409 Y HN -0.150 7.824 8.280 -0.509 0.000 0.537 410 N N -3.704 115.099 118.700 0.172 0.000 2.409 410 N HA 0.045 4.856 4.740 0.117 0.000 0.174 410 N C 0.680 176.254 175.510 0.105 0.000 1.037 410 N CA 1.283 54.407 53.050 0.123 0.000 0.898 410 N CB 0.764 39.313 38.487 0.103 0.000 1.010 410 N HN -0.243 8.099 8.380 0.151 0.129 0.445 411 E N -2.086 118.185 120.200 0.118 0.000 2.444 411 E HA 0.077 4.490 4.350 0.105 0.000 0.191 411 E C 0.102 176.761 176.600 0.097 0.000 1.041 411 E CA -0.307 56.167 56.400 0.123 0.000 0.883 411 E CB 0.233 30.055 29.700 0.203 0.000 1.024 411 E HN 0.077 8.297 8.360 0.126 0.216 0.470 412 I N 2.003 122.621 120.570 0.079 0.000 2.617 412 I HA -0.091 4.104 4.170 0.043 0.000 0.256 412 I C -2.033 174.165 176.117 0.136 0.000 1.167 412 I CA 2.290 63.629 61.300 0.065 0.000 1.469 412 I CB -1.272 36.714 38.000 -0.025 0.000 1.098 412 I HN -0.136 8.038 8.210 0.086 0.088 0.436 413 P HA -0.221 4.320 4.420 0.202 0.000 0.215 413 P C 0.699 178.065 177.300 0.111 0.000 1.157 413 P CA 3.107 66.296 63.100 0.149 0.000 0.874 413 P CB -0.567 31.201 31.700 0.113 0.000 0.790 414 D N -5.577 114.877 120.400 0.090 0.000 2.224 414 D HA -0.188 4.488 4.640 0.061 0.000 0.205 414 D C 1.883 178.223 176.300 0.068 0.000 0.965 414 D CA 2.943 56.986 54.000 0.070 0.000 0.852 414 D CB -0.220 40.620 40.800 0.066 0.000 0.947 414 D HN 0.146 8.571 8.370 0.092 0.000 0.494 415 I N -2.563 118.055 120.570 0.080 0.000 2.716 415 I HA -0.222 3.981 4.170 0.055 0.000 0.259 415 I C 0.995 177.164 176.117 0.087 0.000 1.172 415 I CA 2.420 63.763 61.300 0.071 0.000 1.478 415 I CB 0.193 38.226 38.000 0.055 0.000 1.104 415 I HN -0.934 7.183 8.210 0.091 0.147 0.439 416 N N 0.665 119.441 118.700 0.127 0.000 2.520 416 N HA -0.217 4.861 4.740 0.135 -0.257 0.185 416 N C 1.497 177.027 175.510 0.033 0.000 1.068 416 N CA 2.133 55.255 53.050 0.119 0.000 0.911 416 N CB -0.793 37.799 38.487 0.175 0.000 0.961 416 N HN 0.292 8.660 8.380 0.147 0.100 0.446 417 L N -1.528 119.716 121.223 0.034 0.000 1.988 417 L HA -0.275 4.065 4.340 -0.001 0.000 0.207 417 L C 1.345 178.211 176.870 -0.007 0.000 1.071 417 L CA 2.822 57.668 54.840 0.010 0.000 0.744 417 L CB -0.313 41.758 42.059 0.019 0.000 0.893 417 L HN -0.652 7.546 8.230 0.053 0.064 0.433 418 D N -3.001 117.402 120.400 0.004 0.000 2.216 418 D HA -0.004 4.628 4.640 -0.015 0.000 0.208 418 D C 0.587 176.871 176.300 -0.027 0.000 0.960 418 D CA 1.661 55.658 54.000 -0.005 0.000 0.861 418 D CB 0.674 41.482 40.800 0.014 0.000 0.985 418 D HN -0.070 8.312 8.370 0.019 0.000 0.493 419 V N 1.494 121.404 119.914 -0.006 0.000 2.259 419 V HA 0.348 4.410 4.120 -0.096 0.000 0.267 419 V C -1.828 174.224 176.094 -0.070 0.000 1.051 419 V CA -3.550 58.739 62.300 -0.018 0.000 0.830 419 V CB -0.587 31.306 31.823 0.117 0.000 1.080 419 V HN -0.035 8.168 8.190 0.021 0.000 0.467 420 P HA -0.036 4.319 4.420 -0.109 0.000 0.214 420 P C 1.059 178.305 177.300 -0.090 0.000 1.162 420 P CA 2.022 65.002 63.100 -0.201 0.000 0.874 420 P CB 0.461 32.004 31.700 -0.262 0.000 0.784 421 H N -4.485 114.622 119.070 0.062 0.000 2.543 421 H HA -0.244 4.358 4.556 0.077 0.000 0.286 421 H C 1.362 176.771 175.328 0.136 0.000 1.037 421 H CA 0.895 56.994 56.048 0.084 0.000 1.250 421 H CB -1.223 28.577 29.762 0.063 0.000 1.373 421 H HN 0.174 7.803 8.280 -1.085 0.000 0.580 422 S N 2.145 118.065 115.700 0.368 0.000 2.393 422 S HA -0.513 4.115 4.470 0.264 0.000 0.235 422 S C 1.419 176.191 174.600 0.287 0.000 1.061 422 S CA 3.680 62.057 58.200 0.295 0.000 1.129 422 S CB -0.686 62.659 63.200 0.242 0.000 1.011 422 S HN -0.080 8.208 8.310 0.274 0.186 0.436 423 Y N 1.221 121.587 120.300 0.110 0.000 2.069 423 Y HA -0.436 4.178 4.550 0.106 0.000 0.278 423 Y C 2.561 178.529 175.900 0.113 0.000 1.175 423 Y CA 3.388 61.547 58.100 0.100 0.000 1.134 423 Y CB -0.960 37.541 38.460 0.068 0.000 0.965 423 Y HN -0.716 7.931 8.280 0.601 -0.006 0.498 424 S N -0.963 114.907 115.700 0.285 0.000 2.335 424 S HA -0.430 4.146 4.470 0.177 0.000 0.216 424 S C 1.750 176.466 174.600 0.192 0.000 1.032 424 S CA 3.401 61.721 58.200 0.199 0.000 1.000 424 S CB -0.130 63.171 63.200 0.168 0.000 0.928 424 S HN -0.377 8.045 8.310 0.312 0.075 0.434 425 V N 2.028 122.058 119.914 0.193 0.000 2.313 425 V HA -0.454 3.781 4.120 0.192 0.000 0.253 425 V C 2.020 178.286 176.094 0.286 0.000 1.070 425 V CA 3.453 65.878 62.300 0.208 0.000 1.057 425 V CB -0.907 31.005 31.823 0.148 0.000 0.653 425 V HN 0.013 8.327 8.190 0.207 0.000 0.450 426 L N -0.658 120.695 121.223 0.218 0.000 2.017 426 L HA -0.353 4.107 4.340 0.200 0.000 0.208 426 L C 1.094 178.138 176.870 0.288 0.000 1.073 426 L CA 3.937 58.908 54.840 0.218 0.000 0.745 426 L CB -0.647 41.498 42.059 0.144 0.000 0.894 426 L HN 0.596 8.825 8.230 0.192 0.116 0.432 427 E N -0.514 119.816 120.200 0.216 0.000 2.118 427 E HA -0.399 4.043 4.350 0.154 0.000 0.195 427 E C 2.755 179.486 176.600 0.218 0.000 0.992 427 E CA 3.131 59.636 56.400 0.175 0.000 0.804 427 E CB -0.625 29.145 29.700 0.115 0.000 0.741 427 E HN -0.474 7.917 8.360 0.187 0.081 0.458 428 R N -0.885 119.778 120.500 0.271 0.000 2.066 428 R HA -0.254 4.211 4.340 0.208 0.000 0.232 428 R C 2.162 178.774 176.300 0.520 0.000 1.131 428 R CA 3.171 59.457 56.100 0.311 0.000 0.955 428 R CB -0.273 30.164 30.300 0.228 0.000 0.851 428 R HN -0.138 8.279 8.270 0.263 0.011 0.432 429 F N -0.010 120.231 119.950 0.485 0.000 2.102 429 F HA -0.347 4.152 4.527 -0.048 0.000 0.298 429 F C 1.702 177.578 175.800 0.126 0.000 1.105 429 F CA 3.697 61.784 58.000 0.144 0.000 1.239 429 F CB 0.130 39.065 39.000 -0.108 0.000 0.991 429 F HN -0.216 8.509 8.300 0.708 0.000 0.474 430 V N -0.658 119.532 119.914 0.459 0.000 2.343 430 V HA -0.659 3.766 4.120 0.510 0.000 0.247 430 V C 1.088 177.288 176.094 0.176 0.000 1.051 430 V CA 5.527 68.054 62.300 0.378 0.000 1.036 430 V CB -0.357 31.695 31.823 0.381 0.000 0.654 430 V HN 0.352 8.846 8.190 0.507 0.000 0.451 431 E N -0.127 120.169 120.200 0.160 0.000 2.033 431 E HA -0.505 3.905 4.350 0.099 0.000 0.199 431 E C 2.129 178.801 176.600 0.120 0.000 1.011 431 E CA 3.636 60.111 56.400 0.124 0.000 0.815 431 E CB -0.272 29.497 29.700 0.115 0.000 0.755 431 E HN -0.401 8.080 8.360 0.201 0.000 0.451 432 E N -1.330 118.916 120.200 0.077 0.000 2.097 432 E HA -0.317 4.056 4.350 0.039 0.000 0.196 432 E C 2.539 179.106 176.600 -0.055 0.000 1.000 432 E CA 2.829 59.234 56.400 0.009 0.000 0.804 432 E CB -0.683 29.009 29.700 -0.014 0.000 0.740 432 E HN -0.612 7.819 8.360 0.119 0.000 0.454 433 C N -1.004 118.235 119.300 -0.101 0.000 2.413 433 C HA -0.425 3.944 4.460 -0.152 0.000 0.277 433 C C 1.681 176.640 174.990 -0.051 0.000 1.228 433 C CA 5.342 64.305 59.018 -0.092 0.000 1.731 433 C CB -0.613 27.131 27.740 0.007 0.000 2.042 433 C HN -0.587 7.492 8.230 -0.127 0.074 0.468 434 F N 0.456 120.331 119.950 -0.125 0.000 2.091 434 F HA -0.488 3.940 4.527 -0.165 0.000 0.299 434 F C 1.151 176.883 175.800 -0.113 0.000 1.103 434 F CA 3.458 61.381 58.000 -0.128 0.000 1.228 434 F CB -0.009 38.935 39.000 -0.094 0.000 0.984 434 F HN -0.107 8.298 8.300 0.176 0.000 0.477 435 Q N -2.990 116.768 119.800 -0.070 0.000 2.124 435 Q HA -0.386 3.809 4.340 -0.241 0.000 0.202 435 Q C 2.378 178.255 176.000 -0.204 0.000 0.977 435 Q CA 2.022 57.734 55.803 -0.151 0.000 0.850 435 Q CB -0.726 28.000 28.738 -0.021 0.000 0.901 435 Q HN -0.430 7.903 8.270 0.105 0.000 0.429 436 A N -4.341 118.375 122.820 -0.173 0.000 2.019 436 A HA -0.144 4.096 4.320 -0.134 0.000 0.219 436 A C 0.092 177.533 177.584 -0.239 0.000 1.164 436 A CA 0.918 52.852 52.037 -0.172 0.000 0.644 436 A CB 0.294 19.203 19.000 -0.151 0.000 0.805 436 A HN -0.199 7.762 8.150 -0.137 0.107 0.449 437 G N -4.331 104.268 108.800 -0.335 0.000 2.255 437 G HA2 -0.289 3.446 3.960 -0.469 0.000 0.239 437 G HA3 -0.289 3.476 3.960 -0.326 0.000 0.239 437 G C 0.017 174.618 174.900 -0.498 0.000 1.083 437 G CA 0.344 45.207 45.100 -0.395 0.000 0.826 437 G HN -0.424 7.501 8.290 -0.351 0.155 0.493 438 I N -6.455 113.797 120.570 -0.529 0.000 4.244 438 I HA 0.278 3.622 4.170 -1.377 0.000 0.318 438 I C -1.781 173.955 176.117 -0.634 0.000 1.282 438 I CA -0.488 60.304 61.300 -0.847 0.000 1.276 438 I CB 1.143 38.761 38.000 -0.637 0.000 1.183 438 I HN -0.984 6.985 8.210 -0.402 0.000 0.431 439 I N -5.616 114.750 120.570 -0.339 0.000 3.100 439 I HA 0.449 4.510 4.170 -0.180 0.000 0.312 439 I C -1.492 174.590 176.117 -0.058 0.000 1.063 439 I CA -1.559 59.623 61.300 -0.197 0.000 1.031 439 I CB 2.584 40.419 38.000 -0.275 0.000 1.243 439 I HN -0.872 7.156 8.210 -0.303 0.000 0.483 440 S N -1.294 114.418 115.700 0.020 0.000 2.681 440 S HA 0.218 4.768 4.470 0.132 0.000 0.299 440 S C 0.978 175.685 174.600 0.178 0.000 1.113 440 S CA -1.647 56.621 58.200 0.114 0.000 1.013 440 S CB 2.500 65.738 63.200 0.062 0.000 1.076 440 S HN -0.194 8.097 8.310 -0.032 0.000 0.534 441 K N 2.098 122.632 120.400 0.222 0.000 2.218 441 K HA -0.362 3.793 4.320 -0.276 0.000 0.205 441 K C 1.903 178.447 176.600 -0.094 0.000 1.046 441 K CA 2.873 59.155 56.287 -0.009 0.000 0.933 441 K CB -0.301 32.215 32.500 0.026 0.000 0.728 441 K HN 0.524 8.924 8.250 0.249 0.000 0.454 442 Q N -1.338 118.449 119.800 -0.022 0.000 2.096 442 Q HA -0.268 4.046 4.340 -0.043 0.000 0.204 442 Q C 2.234 178.208 176.000 -0.043 0.000 0.982 442 Q CA 3.265 59.052 55.803 -0.026 0.000 0.850 442 Q CB -0.323 28.424 28.738 0.016 0.000 0.901 442 Q HN -0.392 7.860 8.270 0.023 0.032 0.422 443 L N -2.017 119.191 121.223 -0.026 0.000 2.044 443 L HA -0.301 4.128 4.340 0.148 0.000 0.205 443 L C 2.007 178.815 176.870 -0.104 0.000 1.075 443 L CA 2.914 57.759 54.840 0.008 0.000 0.747 443 L CB -0.571 41.422 42.059 -0.110 0.000 0.903 443 L HN -0.402 7.729 8.230 -0.017 0.088 0.435 444 R N -1.414 118.976 120.500 -0.183 0.000 2.133 444 R HA -0.417 3.818 4.340 -0.175 0.000 0.247 444 R C 0.954 177.089 176.300 -0.275 0.000 1.151 444 R CA 3.053 58.985 56.100 -0.281 0.000 0.971 444 R CB -0.528 29.368 30.300 -0.674 0.000 0.866 444 R HN -0.421 7.755 8.270 -0.158 0.000 0.447 445 D N -2.863 117.379 120.400 -0.263 0.000 2.202 445 D HA -0.073 4.435 4.640 -0.220 0.000 0.214 445 D C 1.623 177.756 176.300 -0.278 0.000 0.967 445 D CA 2.016 55.878 54.000 -0.230 0.000 0.871 445 D CB 0.762 41.456 40.800 -0.177 0.000 1.020 445 D HN -0.657 7.553 8.370 -0.241 0.016 0.474 446 L N -0.247 120.797 121.223 -0.297 0.000 2.085 446 L HA -0.383 3.805 4.340 -0.253 0.000 0.218 446 L C 0.872 177.258 176.870 -0.807 0.000 1.080 446 L CA 1.809 56.403 54.840 -0.410 0.000 0.776 446 L CB 0.226 42.128 42.059 -0.263 0.000 0.891 446 L HN 0.032 8.025 8.230 -0.215 0.108 0.437 447 C N -1.177 117.446 119.300 -1.128 0.000 2.430 447 C HA -0.317 3.004 4.460 -1.899 0.000 0.393 447 C C -1.792 172.905 174.990 -0.488 0.000 1.414 447 C CA -0.080 58.320 59.018 -1.030 0.000 1.606 447 C CB 0.825 28.347 27.740 -0.364 0.000 2.562 447 C HN -0.673 7.027 8.230 -0.862 0.012 0.593 448 P HA 0.047 4.352 4.420 -0.192 0.000 0.271 448 P C -1.728 175.518 177.300 -0.089 0.000 1.216 448 P CA 0.407 63.324 63.100 -0.306 0.000 0.776 448 P CB 0.436 31.642 31.700 -0.823 0.000 0.881 449 S N 2.462 118.215 115.700 0.089 0.000 2.736 449 S HA 0.122 4.710 4.470 0.197 0.000 0.285 449 S C -0.776 173.935 174.600 0.184 0.000 1.163 449 S CA -1.157 57.132 58.200 0.148 0.000 1.025 449 S CB 1.456 64.681 63.200 0.042 0.000 1.030 449 S HN -0.084 8.280 8.310 0.089 0.000 0.486 450 R N 3.661 124.283 120.500 0.202 0.000 2.437 450 R HA 0.277 4.657 4.340 0.067 0.000 0.310 450 R C -0.390 175.930 176.300 0.033 0.000 0.955 450 R CA -0.653 55.492 56.100 0.074 0.000 0.851 450 R CB 0.872 31.137 30.300 -0.058 0.000 1.161 450 R HN 0.002 8.426 8.270 0.257 0.000 0.446 451 S N 3.464 119.174 115.700 0.017 0.000 2.505 451 S HA -0.001 4.480 4.470 0.017 0.000 0.276 451 S C -0.098 174.499 174.600 -0.005 0.000 1.274 451 S CA 0.153 58.358 58.200 0.009 0.000 1.053 451 S CB 0.477 63.681 63.200 0.006 0.000 0.919 451 S HN 0.400 8.720 8.310 0.017 0.000 0.490 452 G N 6.007 114.806 108.800 -0.002 0.000 3.394 452 G HA2 -0.005 3.948 3.960 -0.012 0.000 0.132 452 G HA3 -0.005 3.944 3.960 -0.018 0.000 0.132 452 G C -1.640 173.259 174.900 -0.002 0.000 1.220 452 G CA 0.382 45.476 45.100 -0.009 0.000 1.421 452 G HN 0.204 8.497 8.290 0.007 0.000 0.711 453 P HA -0.044 4.379 4.420 0.004 0.000 0.221 453 P C -0.095 177.212 177.300 0.011 0.000 1.150 453 P CA 0.099 63.203 63.100 0.008 0.000 0.800 453 P CB 0.299 32.008 31.700 0.014 0.000 0.787 454 S N 0.091 115.800 115.700 0.015 0.000 3.364 454 S HA -0.269 4.212 4.470 0.018 0.000 0.398 454 S C -0.627 173.979 174.600 0.010 0.000 1.011 454 S CA 0.886 59.095 58.200 0.016 0.000 1.756 454 S CB -0.304 62.907 63.200 0.018 0.000 1.100 454 S HN -0.019 8.273 8.310 0.017 0.028 0.613 455 S N 4.435 120.140 115.700 0.009 0.000 2.547 455 S HA 0.216 4.689 4.470 0.005 0.000 0.270 455 S C -1.102 173.501 174.600 0.005 0.000 1.150 455 S CA -0.194 58.009 58.200 0.005 0.000 0.850 455 S CB 2.614 65.816 63.200 0.004 0.000 1.118 455 S HN -0.494 7.822 8.310 0.010 0.000 0.461 456 G N 0.000 108.802 108.800 0.003 0.000 5.446 456 G HA2 0.000 nan 3.960 nan 0.000 0.244 456 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 456 G CA 0.000 45.101 45.100 0.002 0.000 0.502 456 G HN 0.000 8.292 8.290 0.003 0.000 0.925