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 2w2c_1_H DATA FIRST_RESID 339 DATA SEQUENCE EDEDVKARKQ EIIKVTEQLI EAINNGDFEA YTKICDPGLT AFEPEALGNL DATA SEQUENCE VEGMDFHRFY FENALSXXNK PIHTIILNPH VHLVGDDAAC IAYIRLTQYM DATA SEQUENCE DGSGMPKTMQ SEETRVWHRR DGKWQNVHFH RSG 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 339 E HA 0.000 nan 4.350 nan 0.000 0.291 339 E C 0.000 176.601 176.600 0.002 0.000 1.382 339 E CA 0.000 56.403 56.400 0.004 0.000 0.976 339 E CB 0.000 29.704 29.700 0.006 0.000 0.812 340 D N 0.521 120.921 120.400 -0.001 0.000 2.178 340 D HA 0.113 4.753 4.640 0.000 0.000 0.202 340 D C 2.140 178.434 176.300 -0.010 0.000 0.974 340 D CA 3.380 57.377 54.000 -0.005 0.000 0.841 340 D CB -0.819 39.977 40.800 -0.007 0.000 0.953 340 D HN 0.900 nan 8.370 nan 0.000 0.478 341 E N 0.534 120.729 120.200 -0.008 0.000 2.031 341 E HA -0.159 4.191 4.350 0.000 0.000 0.193 341 E C 1.895 178.489 176.600 -0.009 0.000 0.994 341 E CA 1.567 57.961 56.400 -0.011 0.000 0.800 341 E CB -1.187 28.509 29.700 -0.008 0.000 0.752 341 E HN 0.655 nan 8.360 nan 0.000 0.447 342 D N -0.367 120.031 120.400 -0.003 0.000 2.127 342 D HA -0.181 4.459 4.640 0.000 0.000 0.190 342 D C 1.946 178.247 176.300 0.001 0.000 1.000 342 D CA 2.482 56.483 54.000 0.002 0.000 0.839 342 D CB -0.092 40.714 40.800 0.009 0.000 0.955 342 D HN 0.291 nan 8.370 nan 0.000 0.446 343 V N 0.100 120.014 119.914 -0.001 0.000 2.287 343 V HA -0.233 3.887 4.120 0.000 0.000 0.248 343 V C 2.727 178.806 176.094 -0.025 0.000 1.053 343 V CA 2.695 64.992 62.300 -0.006 0.000 1.027 343 V CB -1.363 30.457 31.823 -0.005 0.000 0.646 343 V HN 0.422 nan 8.190 nan 0.000 0.447 344 K N 0.500 120.882 120.400 -0.030 0.000 2.032 344 K HA -0.132 4.188 4.320 0.000 0.000 0.209 344 K C 2.292 178.863 176.600 -0.048 0.000 1.048 344 K CA 2.159 58.419 56.287 -0.044 0.000 0.927 344 K CB -1.340 31.136 32.500 -0.039 0.000 0.712 344 K HN 0.633 nan 8.250 nan 0.000 0.441 345 A N 0.912 123.711 122.820 -0.034 0.000 1.898 345 A HA -0.116 4.204 4.320 0.000 0.000 0.216 345 A C 2.454 180.016 177.584 -0.037 0.000 1.181 345 A CA 1.588 53.605 52.037 -0.033 0.000 0.620 345 A CB -0.322 18.668 19.000 -0.018 0.000 0.819 345 A HN 0.560 nan 8.150 nan 0.000 0.442 346 R N -0.200 120.287 120.500 -0.022 0.000 2.081 346 R HA -0.112 4.228 4.340 0.000 0.000 0.235 346 R C 2.192 178.438 176.300 -0.090 0.000 1.131 346 R CA 1.666 57.757 56.100 -0.014 0.000 0.960 346 R CB -0.256 30.059 30.300 0.024 0.000 0.856 346 R HN 0.512 nan 8.270 nan 0.000 0.436 347 K N 0.146 120.487 120.400 -0.097 0.000 2.057 347 K HA -0.149 4.171 4.320 0.000 0.000 0.207 347 K C 2.167 178.661 176.600 -0.177 0.000 1.049 347 K CA 0.958 57.160 56.287 -0.142 0.000 0.931 347 K CB -0.033 32.399 32.500 -0.114 0.000 0.714 347 K HN 0.083 nan 8.250 nan 0.000 0.440 348 Q N 0.979 120.696 119.800 -0.139 0.000 2.181 348 Q HA -0.210 4.130 4.340 0.000 0.000 0.205 348 Q C 1.874 177.761 176.000 -0.187 0.000 0.980 348 Q CA 1.398 57.115 55.803 -0.144 0.000 0.862 348 Q CB -0.096 28.582 28.738 -0.100 0.000 0.905 348 Q HN 0.420 nan 8.270 nan 0.000 0.429 349 E N -0.349 119.737 120.200 -0.190 0.000 2.085 349 E HA -0.168 4.182 4.350 0.000 0.000 0.194 349 E C 1.779 178.106 176.600 -0.456 0.000 0.994 349 E CA 0.756 57.020 56.400 -0.225 0.000 0.801 349 E CB 0.130 29.765 29.700 -0.109 0.000 0.743 349 E HN 0.198 nan 8.360 nan 0.000 0.453 350 I N 0.879 121.104 120.570 -0.574 0.000 2.286 350 I HA -0.220 3.950 4.170 0.000 0.000 0.245 350 I C 2.361 178.119 176.117 -0.598 0.000 1.104 350 I CA 1.075 61.885 61.300 -0.818 0.000 1.397 350 I CB -0.892 36.694 38.000 -0.690 0.000 1.072 350 I HN 0.242 nan 8.210 nan 0.000 0.417 351 I N 0.564 120.908 120.570 -0.376 0.000 2.226 351 I HA -0.335 3.835 4.170 0.000 0.000 0.245 351 I C 2.805 178.757 176.117 -0.275 0.000 1.100 351 I CA 1.300 62.428 61.300 -0.288 0.000 1.374 351 I CB -0.427 37.446 38.000 -0.212 0.000 1.057 351 I HN 0.114 nan 8.210 nan 0.000 0.413 352 K N 0.329 120.573 120.400 -0.260 0.000 2.057 352 K HA -0.124 4.196 4.320 0.000 0.000 0.207 352 K C 2.007 178.473 176.600 -0.223 0.000 1.049 352 K CA 1.424 57.592 56.287 -0.199 0.000 0.931 352 K CB -0.707 31.701 32.500 -0.153 0.000 0.714 352 K HN 0.308 nan 8.250 nan 0.000 0.440 353 V N 0.817 120.512 119.914 -0.364 0.000 2.427 353 V HA -0.176 3.944 4.120 0.000 0.000 0.248 353 V C 2.268 178.201 176.094 -0.267 0.000 1.051 353 V CA 2.661 64.724 62.300 -0.395 0.000 1.048 353 V CB -0.662 30.723 31.823 -0.730 0.000 0.666 353 V HN 0.693 nan 8.190 nan 0.000 0.456 354 T N -0.218 114.161 114.554 -0.291 0.000 2.746 354 T HA -0.213 4.137 4.350 0.000 0.000 0.267 354 T C 1.676 176.358 174.700 -0.031 0.000 1.039 354 T CA 1.897 64.016 62.100 0.030 0.000 1.142 354 T CB -0.259 68.572 68.868 -0.061 0.000 0.866 354 T HN 0.622 nan 8.240 nan 0.000 0.444 355 E N 0.982 121.110 120.200 -0.119 0.000 2.110 355 E HA -0.164 4.186 4.350 0.000 0.000 0.193 355 E C 2.516 179.098 176.600 -0.030 0.000 0.988 355 E CA 0.978 57.322 56.400 -0.093 0.000 0.804 355 E CB -0.123 29.510 29.700 -0.111 0.000 0.745 355 E HN 0.589 nan 8.360 nan 0.000 0.458 356 Q N 0.224 120.015 119.800 -0.016 0.000 2.079 356 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 356 Q C 2.286 178.337 176.000 0.085 0.000 0.974 356 Q CA 0.818 56.638 55.803 0.027 0.000 0.840 356 Q CB -0.111 28.639 28.738 0.021 0.000 0.898 356 Q HN 0.177 nan 8.270 nan 0.000 0.430 357 L N 1.004 122.306 121.223 0.131 0.000 1.994 357 L HA -0.191 4.149 4.340 0.000 0.000 0.208 357 L C 2.022 178.998 176.870 0.175 0.000 1.071 357 L CA 1.664 56.622 54.840 0.196 0.000 0.745 357 L CB -0.539 41.678 42.059 0.263 0.000 0.892 357 L HN 0.226 nan 8.230 nan 0.000 0.431 358 I N -0.483 120.151 120.570 0.107 0.000 2.264 358 I HA -0.292 3.878 4.170 0.000 0.000 0.248 358 I C 2.497 178.646 176.117 0.053 0.000 1.111 358 I CA 1.514 62.852 61.300 0.064 0.000 1.382 358 I CB -0.911 37.097 38.000 0.014 0.000 1.060 358 I HN 0.512 nan 8.210 nan 0.000 0.418 359 E N 1.066 121.295 120.200 0.049 0.000 2.077 359 E HA -0.201 4.149 4.350 0.000 0.000 0.193 359 E C 2.344 178.997 176.600 0.089 0.000 0.989 359 E CA 1.325 57.753 56.400 0.046 0.000 0.800 359 E CB 0.076 29.796 29.700 0.034 0.000 0.746 359 E HN 0.455 nan 8.360 nan 0.000 0.452 360 A N 1.122 124.027 122.820 0.141 0.000 1.865 360 A HA -0.218 4.102 4.320 0.000 0.000 0.217 360 A C 2.149 179.887 177.584 0.257 0.000 1.191 360 A CA 1.554 53.719 52.037 0.214 0.000 0.623 360 A CB -0.751 18.413 19.000 0.274 0.000 0.826 360 A HN 0.301 nan 8.150 nan 0.000 0.444 361 I N 0.075 120.778 120.570 0.223 0.000 2.127 361 I HA -0.311 3.859 4.170 0.000 0.000 0.241 361 I C 2.130 178.201 176.117 -0.077 0.000 1.075 361 I CA 1.545 62.873 61.300 0.047 0.000 1.334 361 I CB -0.540 37.447 38.000 -0.022 0.000 1.040 361 I HN 0.318 nan 8.210 nan 0.000 0.405 362 N N 1.000 119.687 118.700 -0.022 0.000 2.166 362 N HA -0.155 4.585 4.740 0.000 0.000 0.186 362 N C 1.398 176.902 175.510 -0.010 0.000 1.019 362 N CA 1.171 54.201 53.050 -0.032 0.000 0.856 362 N CB -0.609 37.873 38.487 -0.009 0.000 0.993 362 N HN 0.349 nan 8.380 nan 0.000 0.426 363 N N 0.113 118.837 118.700 0.039 0.000 2.515 363 N HA 0.046 4.786 4.740 0.000 0.000 0.185 363 N C 0.799 176.358 175.510 0.081 0.000 1.109 363 N CA 0.687 53.773 53.050 0.061 0.000 0.903 363 N CB -0.130 38.408 38.487 0.084 0.000 0.969 363 N HN 0.311 nan 8.380 nan 0.000 0.450 364 G N 1.027 109.869 108.800 0.071 0.000 2.249 364 G HA2 -0.270 3.690 3.960 0.000 0.000 0.273 364 G HA3 -0.270 3.690 3.960 0.000 0.000 0.273 364 G C -0.414 174.740 174.900 0.423 0.000 1.036 364 G CA 0.278 45.455 45.100 0.129 0.000 0.824 364 G HN 0.380 nan 8.290 nan 0.000 0.504 365 D N -0.587 120.071 120.400 0.430 0.000 2.468 365 D HA 0.388 5.028 4.640 0.000 0.000 0.218 365 D C 1.083 177.574 176.300 0.319 0.000 1.155 365 D CA -1.007 53.188 54.000 0.327 0.000 0.924 365 D CB -0.162 40.761 40.800 0.206 0.000 1.029 365 D HN 0.021 nan 8.370 nan 0.000 0.515 366 F N 3.444 123.407 119.950 0.022 0.000 2.186 366 F HA -0.090 4.437 4.527 0.000 0.000 0.299 366 F C 2.193 177.922 175.800 -0.119 0.000 1.090 366 F CA 1.965 59.743 58.000 -0.370 0.000 1.307 366 F CB -0.273 38.500 39.000 -0.379 0.000 1.019 366 F HN 0.473 nan 8.300 nan 0.000 0.489 367 E N 0.606 120.797 120.200 -0.015 0.000 2.038 367 E HA -0.198 4.152 4.350 0.000 0.000 0.195 367 E C 2.347 178.889 176.600 -0.097 0.000 1.000 367 E CA 1.812 58.166 56.400 -0.078 0.000 0.803 367 E CB -1.580 28.128 29.700 0.014 0.000 0.750 367 E HN 0.525 nan 8.360 nan 0.000 0.448 368 A N -0.622 122.195 122.820 -0.005 0.000 1.883 368 A HA -0.095 4.225 4.320 0.000 0.000 0.217 368 A C 2.317 179.904 177.584 0.004 0.000 1.186 368 A CA 1.954 54.005 52.037 0.023 0.000 0.624 368 A CB -0.835 18.217 19.000 0.086 0.000 0.822 368 A HN 0.705 nan 8.150 nan 0.000 0.444 369 Y N 1.115 121.325 120.300 -0.150 0.000 2.207 369 Y HA -0.195 4.355 4.550 0.000 0.000 0.287 369 Y C 2.682 178.402 175.900 -0.301 0.000 1.156 369 Y CA 2.265 60.249 58.100 -0.193 0.000 1.182 369 Y CB -0.652 37.635 38.460 -0.289 0.000 0.979 369 Y HN 0.313 nan 8.280 nan 0.000 0.521 370 T N 0.326 114.624 114.554 -0.426 0.000 2.821 370 T HA -0.152 4.198 4.350 0.000 0.000 0.267 370 T C 1.823 176.371 174.700 -0.253 0.000 1.046 370 T CA 1.576 63.411 62.100 -0.441 0.000 1.139 370 T CB -0.131 68.433 68.868 -0.507 0.000 0.871 370 T HN 0.297 nan 8.240 nan 0.000 0.454 371 K N 0.508 120.806 120.400 -0.170 0.000 2.097 371 K HA 0.059 4.379 4.320 0.000 0.000 0.206 371 K C 2.016 178.577 176.600 -0.065 0.000 1.049 371 K CA 1.029 57.263 56.287 -0.089 0.000 0.933 371 K CB -0.175 32.299 32.500 -0.044 0.000 0.717 371 K HN 0.381 nan 8.250 nan 0.000 0.442 372 I N 0.336 120.852 120.570 -0.090 0.000 2.876 372 I HA -0.107 4.063 4.170 0.000 0.000 0.264 372 I C 0.654 176.718 176.117 -0.088 0.000 1.204 372 I CA -0.022 61.272 61.300 -0.011 0.000 1.485 372 I CB 0.194 38.218 38.000 0.040 0.000 1.103 372 I HN 0.047 nan 8.210 nan 0.000 0.446 373 C N 1.603 120.745 119.300 -0.262 0.000 2.341 373 C HA 0.217 4.677 4.460 0.000 0.000 0.338 373 C C 0.614 175.520 174.990 -0.141 0.000 1.257 373 C CA -1.091 57.754 59.018 -0.289 0.000 1.883 373 C CB 0.746 28.187 27.740 -0.498 0.000 2.334 373 C HN 0.323 nan 8.230 nan 0.000 0.524 374 D N 3.150 123.505 120.400 -0.075 0.000 2.488 374 D HA 0.019 4.659 4.640 0.000 0.000 0.238 374 D C -1.433 174.850 176.300 -0.028 0.000 1.138 374 D CA -0.689 53.299 54.000 -0.020 0.000 0.873 374 D CB 1.180 41.988 40.800 0.013 0.000 1.183 374 D HN 0.287 nan 8.370 nan 0.000 0.458 375 P HA 0.014 nan 4.420 nan 0.000 0.225 375 P C 0.756 178.072 177.300 0.025 0.000 1.148 375 P CA 0.695 63.798 63.100 0.005 0.000 0.779 375 P CB 0.228 31.933 31.700 0.009 0.000 0.780 376 G N -0.698 108.110 108.800 0.014 0.000 3.707 376 G HA2 0.199 4.159 3.960 0.000 0.000 0.286 376 G HA3 0.199 4.159 3.960 0.000 0.000 0.286 376 G C -0.047 174.859 174.900 0.009 0.000 1.112 376 G CA -0.251 44.857 45.100 0.012 0.000 0.861 376 G HN 0.170 nan 8.290 nan 0.000 0.534 377 L N 2.883 124.119 121.223 0.022 0.000 2.559 377 L HA 0.339 4.679 4.340 0.000 0.000 0.282 377 L C 0.665 177.546 176.870 0.017 0.000 1.232 377 L CA 0.365 55.217 54.840 0.021 0.000 0.885 377 L CB 0.363 42.445 42.059 0.038 0.000 1.131 377 L HN 0.140 nan 8.230 nan 0.000 0.498 378 T N 2.949 117.489 114.554 -0.023 0.000 2.885 378 T HA 0.909 5.259 4.350 0.000 0.000 0.285 378 T C -0.448 174.063 174.700 -0.314 0.000 1.019 378 T CA -0.299 61.740 62.100 -0.101 0.000 1.010 378 T CB 1.690 70.521 68.868 -0.061 0.000 1.022 378 T HN 1.018 nan 8.240 nan 0.000 0.466 379 A N 1.855 124.364 122.820 -0.517 0.000 2.486 379 A HA 0.756 5.076 4.320 0.000 0.000 0.300 379 A C -1.539 175.590 177.584 -0.758 0.000 1.048 379 A CA -0.832 50.622 52.037 -0.972 0.000 0.696 379 A CB 1.164 19.474 19.000 -1.149 0.000 1.278 379 A HN 0.684 nan 8.150 nan 0.000 0.405 380 F N 1.361 120.904 119.950 -0.678 0.000 2.427 380 F HA 0.586 5.113 4.527 -0.000 0.000 0.346 380 F C 0.570 176.163 175.800 -0.345 0.000 1.120 380 F CA -0.303 57.388 58.000 -0.516 0.000 1.033 380 F CB 1.826 40.344 39.000 -0.803 0.000 1.126 380 F HN 0.742 nan 8.300 nan 0.000 0.462 381 E N 3.372 123.586 120.200 0.024 0.000 2.390 381 E HA 0.400 4.751 4.350 0.000 0.000 0.280 381 E C -2.810 173.834 176.600 0.074 0.000 0.992 381 E CA -2.096 54.371 56.400 0.111 0.000 0.790 381 E CB 1.799 31.639 29.700 0.234 0.000 1.248 381 E HN 0.098 nan 8.360 nan 0.000 0.447 382 P HA -0.201 nan 4.420 nan 0.000 0.216 382 P C 0.508 177.854 177.300 0.077 0.000 1.150 382 P CA 1.431 64.566 63.100 0.058 0.000 0.843 382 P CB 0.184 31.916 31.700 0.052 0.000 0.787 383 E N -0.550 119.718 120.200 0.112 0.000 2.204 383 E HA -0.039 4.312 4.350 0.000 0.000 0.194 383 E C 1.917 178.696 176.600 0.297 0.000 0.989 383 E CA 1.114 57.633 56.400 0.198 0.000 0.824 383 E CB -0.909 28.884 29.700 0.155 0.000 0.756 383 E HN 0.180 nan 8.360 nan 0.000 0.477 384 A N 0.501 123.401 122.820 0.133 0.000 2.235 384 A HA 0.091 4.411 4.320 0.000 0.000 0.208 384 A C 0.700 178.271 177.584 -0.023 0.000 1.172 384 A CA 0.053 52.034 52.037 -0.093 0.000 0.786 384 A CB -0.523 18.227 19.000 -0.416 0.000 0.804 384 A HN 0.302 nan 8.150 nan 0.000 0.479 385 L N -2.649 118.592 121.223 0.031 0.000 3.717 385 L HA -0.337 4.003 4.340 0.000 0.000 0.414 385 L C 1.293 178.160 176.870 -0.005 0.000 1.228 385 L CA 0.395 55.248 54.840 0.021 0.000 0.918 385 L CB -2.088 39.992 42.059 0.034 0.000 1.865 385 L HN 0.909 nan 8.230 nan 0.000 0.922 386 G N -1.869 106.921 108.800 -0.018 0.000 2.213 386 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 386 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 386 G C 0.234 175.146 174.900 0.019 0.000 0.991 386 G CA 0.239 45.318 45.100 -0.035 0.000 0.629 386 G HN 0.448 nan 8.290 nan 0.000 0.517 387 N N 0.272 118.986 118.700 0.022 0.000 2.509 387 N HA 0.487 5.227 4.740 0.000 0.000 0.287 387 N C -0.509 175.026 175.510 0.041 0.000 1.121 387 N CA -0.497 52.568 53.050 0.026 0.000 0.977 387 N CB 2.099 40.549 38.487 -0.060 0.000 1.167 387 N HN 0.214 nan 8.380 nan 0.000 0.476 388 L N 2.744 123.955 121.223 -0.019 0.000 2.315 388 L HA 0.178 4.518 4.340 0.000 0.000 0.283 388 L C -0.202 176.477 176.870 -0.318 0.000 1.089 388 L CA -0.380 54.241 54.840 -0.364 0.000 0.833 388 L CB 0.370 42.121 42.059 -0.513 0.000 1.170 388 L HN 0.300 nan 8.230 nan 0.000 0.442 389 V N 2.098 121.778 119.914 -0.391 0.000 2.716 389 V HA 0.676 4.796 4.120 0.000 0.000 0.304 389 V C -0.281 175.680 176.094 -0.221 0.000 1.053 389 V CA -0.785 61.306 62.300 -0.348 0.000 0.984 389 V CB 1.597 33.055 31.823 -0.608 0.000 1.021 389 V HN 0.864 nan 8.190 nan 0.000 0.467 390 E N 1.127 121.257 120.200 -0.115 0.000 2.248 390 E HA 0.615 4.965 4.350 0.000 0.000 0.267 390 E C 0.123 176.754 176.600 0.051 0.000 0.877 390 E CA 0.234 56.611 56.400 -0.039 0.000 0.759 390 E CB 1.794 31.464 29.700 -0.050 0.000 1.182 390 E HN 1.686 nan 8.360 nan 0.000 0.418 391 G N 2.755 111.617 108.800 0.102 0.000 2.693 391 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 391 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 391 G C 0.421 175.511 174.900 0.316 0.000 1.354 391 G CA 0.035 45.231 45.100 0.160 0.000 0.873 391 G HN 0.474 nan 8.290 nan 0.000 0.562 392 M N -0.357 119.438 119.600 0.324 0.000 2.516 392 M HA 0.121 4.601 4.480 0.000 0.000 0.259 392 M C 1.878 178.465 176.300 0.478 0.000 1.146 392 M CA 1.214 56.819 55.300 0.509 0.000 1.122 392 M CB -1.102 31.744 32.600 0.410 0.000 1.341 392 M HN 0.644 nan 8.290 nan 0.000 0.478 393 D N 0.878 121.457 120.400 0.297 0.000 2.154 393 D HA -0.246 4.394 4.640 0.000 0.000 0.190 393 D C 1.742 178.159 176.300 0.196 0.000 1.003 393 D CA 1.514 55.639 54.000 0.208 0.000 0.849 393 D CB -0.215 40.674 40.800 0.148 0.000 0.942 393 D HN 0.317 nan 8.370 nan 0.000 0.446 394 F N 0.391 120.349 119.950 0.012 0.000 2.171 394 F HA -0.176 4.351 4.527 0.000 0.000 0.300 394 F C 2.413 178.242 175.800 0.049 0.000 1.090 394 F CA 1.628 59.581 58.000 -0.078 0.000 1.293 394 F CB -0.161 38.680 39.000 -0.265 0.000 1.013 394 F HN 0.167 nan 8.300 nan 0.000 0.486 395 H N -0.407 118.937 119.070 0.458 0.000 2.436 395 H HA -0.017 4.539 4.556 0.000 0.000 0.294 395 H C 2.355 177.878 175.328 0.324 0.000 1.048 395 H CA 1.121 57.459 56.048 0.482 0.000 1.353 395 H CB -0.582 29.550 29.762 0.616 0.000 1.414 395 H HN 0.308 nan 8.280 nan 0.000 0.536 396 R N 0.749 121.337 120.500 0.147 0.000 2.119 396 R HA -0.200 4.140 4.340 0.000 0.000 0.246 396 R C 2.092 178.291 176.300 -0.167 0.000 1.146 396 R CA 1.466 57.304 56.100 -0.436 0.000 0.962 396 R CB -0.513 29.529 30.300 -0.430 0.000 0.863 396 R HN 0.198 nan 8.270 nan 0.000 0.442 397 F N 0.348 120.165 119.950 -0.222 0.000 2.161 397 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 397 F C 1.491 177.096 175.800 -0.325 0.000 1.089 397 F CA 1.579 59.388 58.000 -0.319 0.000 1.282 397 F CB -0.257 38.458 39.000 -0.476 0.000 1.010 397 F HN 0.039 nan 8.300 nan 0.000 0.485 398 Y N -0.988 119.355 120.300 0.072 0.000 2.181 398 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 398 Y C 2.213 178.033 175.900 -0.132 0.000 1.146 398 Y CA 1.890 59.975 58.100 -0.026 0.000 1.164 398 Y CB -1.023 37.421 38.460 -0.026 0.000 0.982 398 Y HN 0.038 nan 8.280 nan 0.000 0.515 399 F N 0.165 120.079 119.950 -0.061 0.000 2.084 399 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 399 F C 2.281 177.971 175.800 -0.183 0.000 1.111 399 F CA 1.564 59.497 58.000 -0.113 0.000 1.224 399 F CB -0.467 38.447 39.000 -0.144 0.000 0.991 399 F HN 0.014 nan 8.300 nan 0.000 0.471 400 E N -0.329 119.811 120.200 -0.100 0.000 2.204 400 E HA -0.156 4.194 4.350 0.000 0.000 0.195 400 E C 0.804 177.247 176.600 -0.262 0.000 0.990 400 E CA 0.945 57.226 56.400 -0.199 0.000 0.821 400 E CB -0.110 29.416 29.700 -0.290 0.000 0.750 400 E HN 0.444 nan 8.360 nan 0.000 0.477 401 N N -0.855 117.632 118.700 -0.354 0.000 2.194 401 N HA 0.156 4.896 4.740 0.000 0.000 0.231 401 N C -0.813 174.564 175.510 -0.223 0.000 1.247 401 N CA 0.055 52.882 53.050 -0.372 0.000 0.884 401 N CB 1.833 39.903 38.487 -0.695 0.000 1.146 401 N HN -0.097 nan 8.380 nan 0.000 0.516 402 A N 0.865 123.593 122.820 -0.154 0.000 2.802 402 A HA 0.575 4.896 4.320 0.000 0.000 0.344 402 A C 0.708 178.241 177.584 -0.085 0.000 1.215 402 A CA -0.419 51.560 52.037 -0.097 0.000 0.821 402 A CB -0.451 18.507 19.000 -0.070 0.000 1.099 402 A HN 0.174 nan 8.150 nan 0.000 0.479 403 L N 0.523 121.704 121.223 -0.070 0.000 2.737 403 L HA 0.574 4.914 4.340 0.000 0.000 0.236 403 L C 0.835 177.685 176.870 -0.033 0.000 1.219 403 L CA 0.684 55.495 54.840 -0.048 0.000 1.021 403 L CB -1.364 40.667 42.059 -0.047 0.000 1.291 403 L HN 0.609 nan 8.230 nan 0.000 0.470 408 K N 2.730 123.144 120.400 0.024 0.000 2.130 408 K HA 0.573 4.893 4.320 0.000 0.000 0.268 408 K C -2.602 174.026 176.600 0.046 0.000 0.983 408 K CA -1.266 55.043 56.287 0.036 0.000 0.893 408 K CB 0.107 32.635 32.500 0.046 0.000 1.066 408 K HN 0.035 nan 8.250 nan 0.000 0.450 409 P HA 0.636 nan 4.420 nan 0.000 0.279 409 P C -0.801 176.551 177.300 0.088 0.000 1.252 409 P CA -0.522 62.613 63.100 0.059 0.000 0.811 409 P CB 0.794 32.522 31.700 0.046 0.000 1.035 410 I N 0.534 121.163 120.570 0.099 0.000 2.722 410 I HA 0.234 4.404 4.170 0.000 0.000 0.292 410 I C -1.052 175.161 176.117 0.159 0.000 1.267 410 I CA -0.573 60.803 61.300 0.126 0.000 1.036 410 I CB 2.521 40.572 38.000 0.086 0.000 1.281 410 I HN 0.518 nan 8.210 nan 0.000 0.423 411 H N 3.060 122.163 119.070 0.055 0.000 2.771 411 H HA 0.588 5.144 4.556 0.000 0.000 0.361 411 H C -1.330 174.027 175.328 0.048 0.000 1.108 411 H CA -0.037 56.034 56.048 0.039 0.000 1.201 411 H CB 2.027 31.805 29.762 0.027 0.000 1.681 411 H HN 0.468 nan 8.280 nan 0.000 0.534 412 T N 5.810 120.101 114.554 -0.439 0.000 2.855 412 T HA 0.522 4.872 4.350 0.000 0.000 0.281 412 T C -0.278 174.221 174.700 -0.336 0.000 1.007 412 T CA -0.596 61.359 62.100 -0.241 0.000 1.009 412 T CB 0.646 69.430 68.868 -0.140 0.000 0.983 412 T HN 0.421 nan 8.240 nan 0.000 0.455 413 I N 2.772 123.280 120.570 -0.103 0.000 2.466 413 I HA 0.425 4.595 4.170 0.000 0.000 0.289 413 I C -0.530 175.586 176.117 -0.000 0.000 1.026 413 I CA -0.807 60.465 61.300 -0.046 0.000 1.078 413 I CB 1.951 39.983 38.000 0.054 0.000 1.249 413 I HN 0.489 nan 8.210 nan 0.000 0.429 414 I N 6.799 127.342 120.570 -0.044 0.000 2.308 414 I HA 0.161 4.331 4.170 0.000 0.000 0.293 414 I C -0.570 175.561 176.117 0.023 0.000 1.078 414 I CA -0.332 60.938 61.300 -0.049 0.000 1.292 414 I CB 0.717 38.550 38.000 -0.277 0.000 1.423 414 I HN 0.293 nan 8.210 nan 0.000 0.493 415 L N 7.712 129.006 121.223 0.119 0.000 2.295 415 L HA 0.373 4.713 4.340 0.000 0.000 0.285 415 L C 0.531 177.481 176.870 0.133 0.000 1.035 415 L CA -0.080 54.821 54.840 0.102 0.000 0.806 415 L CB 0.693 42.813 42.059 0.102 0.000 1.214 415 L HN 0.612 nan 8.230 nan 0.000 0.426 416 N N 2.302 121.059 118.700 0.095 0.000 2.738 416 N HA -0.131 4.609 4.740 0.000 0.000 0.249 416 N C -2.484 173.145 175.510 0.198 0.000 1.047 416 N CA 0.494 53.619 53.050 0.125 0.000 0.707 416 N CB -0.742 37.838 38.487 0.156 0.000 0.937 416 N HN 0.383 nan 8.380 nan 0.000 0.545 417 P HA 0.161 nan 4.420 nan 0.000 0.271 417 P C -0.711 176.622 177.300 0.055 0.000 1.216 417 P CA 0.461 63.651 63.100 0.150 0.000 0.771 417 P CB 0.475 32.182 31.700 0.011 0.000 0.864 418 H N 0.200 119.292 119.070 0.038 0.000 2.489 418 H HA 0.465 5.021 4.556 0.000 0.000 0.343 418 H C -0.425 174.864 175.328 -0.065 0.000 1.086 418 H CA -0.733 55.285 56.048 -0.049 0.000 1.198 418 H CB 1.484 31.208 29.762 -0.063 0.000 1.490 418 H HN 0.022 nan 8.280 nan 0.000 0.504 419 V N 4.494 124.361 119.914 -0.078 0.000 2.448 419 V HA 0.214 4.334 4.120 0.000 0.000 0.295 419 V C -0.259 175.738 176.094 -0.161 0.000 1.025 419 V CA -0.810 61.451 62.300 -0.064 0.000 0.859 419 V CB 1.198 32.967 31.823 -0.090 0.000 0.988 419 V HN 0.810 nan 8.190 nan 0.000 0.431 420 H N 5.136 124.250 119.070 0.073 0.000 2.488 420 H HA 0.489 5.045 4.556 0.000 0.000 0.322 420 H C -0.662 174.701 175.328 0.058 0.000 1.078 420 H CA -0.449 55.639 56.048 0.068 0.000 1.260 420 H CB 1.999 31.810 29.762 0.081 0.000 1.425 420 H HN 0.431 nan 8.280 nan 0.000 0.471 421 L N 3.621 124.938 121.223 0.157 0.000 2.265 421 L HA 0.215 4.555 4.340 0.000 0.000 0.288 421 L C 0.143 177.105 176.870 0.153 0.000 1.058 421 L CA -0.697 54.222 54.840 0.132 0.000 0.809 421 L CB 1.136 43.251 42.059 0.093 0.000 1.179 421 L HN 0.321 nan 8.230 nan 0.000 0.429 422 V N 3.145 123.158 119.914 0.166 0.000 2.271 422 V HA 0.582 4.702 4.120 0.000 0.000 0.259 422 V C 0.595 176.776 176.094 0.145 0.000 1.030 422 V CA -0.216 62.169 62.300 0.143 0.000 0.957 422 V CB 0.090 31.997 31.823 0.139 0.000 1.186 422 V HN 1.078 nan 8.190 nan 0.000 0.471 423 G N 2.292 111.168 108.800 0.126 0.000 2.756 423 G HA2 -0.167 3.793 3.960 0.000 0.000 0.678 423 G HA3 -0.167 3.793 3.960 0.000 0.000 0.678 423 G C 0.108 175.095 174.900 0.145 0.000 1.349 423 G CA -0.004 45.167 45.100 0.118 0.000 0.847 423 G HN 0.404 nan 8.290 nan 0.000 0.548 424 D N -0.024 120.444 120.400 0.113 0.000 2.178 424 D HA -0.036 4.604 4.640 0.000 0.000 0.202 424 D C 1.192 177.563 176.300 0.118 0.000 0.974 424 D CA 1.548 55.610 54.000 0.105 0.000 0.841 424 D CB 0.100 40.928 40.800 0.048 0.000 0.953 424 D HN 0.473 nan 8.370 nan 0.000 0.478 425 D N -0.038 120.421 120.400 0.097 0.000 2.424 425 D HA 0.326 4.966 4.640 0.000 0.000 0.220 425 D C -0.032 176.421 176.300 0.255 0.000 1.150 425 D CA 0.045 54.034 54.000 -0.019 0.000 0.831 425 D CB 0.989 41.722 40.800 -0.112 0.000 0.981 425 D HN -0.001 nan 8.370 nan 0.000 0.500 426 A N 0.413 123.514 122.820 0.467 0.000 2.455 426 A HA 0.794 5.114 4.320 0.000 0.000 0.300 426 A C -1.176 176.658 177.584 0.416 0.000 1.040 426 A CA -0.553 51.799 52.037 0.524 0.000 0.697 426 A CB 1.988 21.198 19.000 0.350 0.000 1.265 426 A HN 0.080 nan 8.150 nan 0.000 0.407 427 A N 0.245 123.274 122.820 0.348 0.000 2.587 427 A HA 0.840 5.160 4.320 0.000 0.000 0.293 427 A C -0.403 177.339 177.584 0.264 0.000 1.087 427 A CA -0.013 52.134 52.037 0.183 0.000 0.692 427 A CB 0.778 19.725 19.000 -0.088 0.000 1.291 427 A HN 2.553 nan 8.150 nan 0.000 0.407 428 C N 0.434 119.884 119.300 0.251 0.000 2.802 428 C HA 0.911 5.371 4.460 0.000 0.000 0.307 428 C C -0.612 174.555 174.990 0.295 0.000 1.222 428 C CA -0.778 58.423 59.018 0.305 0.000 1.580 428 C CB 0.433 28.327 27.740 0.257 0.000 2.119 428 C HN 1.128 nan 8.230 nan 0.000 0.479 429 I N 2.479 123.254 120.570 0.342 0.000 2.545 429 I HA 0.728 4.898 4.170 0.000 0.000 0.292 429 I C -0.326 176.014 176.117 0.372 0.000 1.040 429 I CA -0.394 61.102 61.300 0.327 0.000 1.068 429 I CB 1.851 40.045 38.000 0.324 0.000 1.251 429 I HN 1.183 nan 8.210 nan 0.000 0.424 430 A N 6.941 129.964 122.820 0.337 0.000 2.356 430 A HA 0.842 5.162 4.320 0.000 0.000 0.310 430 A C -1.674 176.086 177.584 0.294 0.000 1.075 430 A CA -0.345 51.820 52.037 0.214 0.000 0.746 430 A CB 1.071 20.148 19.000 0.128 0.000 1.221 430 A HN 0.791 nan 8.150 nan 0.000 0.443 431 Y N 0.293 120.647 120.300 0.089 0.000 2.656 431 Y HA 0.701 5.251 4.550 0.000 0.000 0.334 431 Y C -1.043 174.892 175.900 0.057 0.000 1.179 431 Y CA -1.718 56.429 58.100 0.079 0.000 1.050 431 Y CB 0.773 39.273 38.460 0.068 0.000 1.308 431 Y HN 0.385 nan 8.280 nan 0.000 0.456 432 I N 2.803 123.478 120.570 0.174 0.000 2.371 432 I HA 0.323 4.493 4.170 0.000 0.000 0.290 432 I C 0.103 176.356 176.117 0.227 0.000 1.028 432 I CA -0.256 61.109 61.300 0.109 0.000 1.345 432 I CB 1.136 39.190 38.000 0.090 0.000 1.407 432 I HN 0.734 nan 8.210 nan 0.000 0.501 433 R N 7.267 127.866 120.500 0.166 0.000 2.215 433 R HA 0.480 4.820 4.340 0.000 0.000 0.337 433 R C -1.230 175.142 176.300 0.120 0.000 1.010 433 R CA -0.503 55.725 56.100 0.213 0.000 0.871 433 R CB 0.525 30.946 30.300 0.202 0.000 1.134 433 R HN 0.587 nan 8.270 nan 0.000 0.477 434 L N 4.087 125.375 121.223 0.109 0.000 2.292 434 L HA 0.347 4.687 4.340 0.000 0.000 0.284 434 L C -0.218 176.707 176.870 0.092 0.000 1.065 434 L CA -0.334 54.563 54.840 0.094 0.000 0.806 434 L CB 1.911 44.024 42.059 0.089 0.000 1.175 434 L HN 0.672 nan 8.230 nan 0.000 0.431 435 T N 2.905 117.531 114.554 0.121 0.000 2.792 435 T HA 0.358 4.708 4.350 0.000 0.000 0.280 435 T C -0.437 174.395 174.700 0.219 0.000 0.990 435 T CA -0.628 61.562 62.100 0.149 0.000 0.960 435 T CB 1.562 70.512 68.868 0.136 0.000 0.939 435 T HN 0.469 nan 8.240 nan 0.000 0.439 436 Q N 2.402 122.317 119.800 0.191 0.000 2.271 436 Q HA 0.633 4.973 4.340 0.000 0.000 0.258 436 Q C -1.057 175.055 176.000 0.187 0.000 0.936 436 Q CA -0.853 55.029 55.803 0.131 0.000 0.909 436 Q CB 1.564 30.367 28.738 0.108 0.000 1.253 436 Q HN 0.826 nan 8.270 nan 0.000 0.440 437 Y N -1.175 119.148 120.300 0.039 0.000 2.705 437 Y HA 0.634 5.184 4.550 0.000 0.000 0.332 437 Y C -1.418 174.494 175.900 0.021 0.000 1.221 437 Y CA -1.603 56.514 58.100 0.028 0.000 1.059 437 Y CB 1.172 39.644 38.460 0.020 0.000 1.298 437 Y HN 0.292 nan 8.280 nan 0.000 0.459 438 M N 3.056 122.751 119.600 0.159 0.000 2.238 438 M HA 0.263 4.743 4.480 0.000 0.000 0.350 438 M C -1.104 175.305 176.300 0.181 0.000 1.138 438 M CA -0.631 54.704 55.300 0.058 0.000 1.040 438 M CB 1.126 33.761 32.600 0.058 0.000 1.639 438 M HN 0.920 nan 8.290 nan 0.000 0.451 439 D N 1.397 121.844 120.400 0.080 0.000 2.432 439 D HA 0.396 5.036 4.640 0.000 0.000 0.258 439 D C 1.223 177.583 176.300 0.099 0.000 1.146 439 D CA -0.437 53.660 54.000 0.163 0.000 1.015 439 D CB 0.334 41.199 40.800 0.108 0.000 1.107 439 D HN 0.650 nan 8.370 nan 0.000 0.529 440 G N -0.668 108.188 108.800 0.094 0.000 2.469 440 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 440 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 440 G C 1.606 176.529 174.900 0.039 0.000 1.150 440 G CA 1.465 46.599 45.100 0.058 0.000 0.763 440 G HN 0.766 nan 8.290 nan 0.000 0.561 441 S N -0.018 115.703 115.700 0.035 0.000 2.595 441 S HA 0.367 4.837 4.470 0.000 0.000 0.235 441 S C 1.923 176.530 174.600 0.013 0.000 0.974 441 S CA 1.171 59.384 58.200 0.020 0.000 0.942 441 S CB -0.445 62.764 63.200 0.015 0.000 0.766 441 S HN 1.707 nan 8.310 nan 0.000 0.536 442 G N -2.681 106.129 108.800 0.017 0.000 2.175 442 G HA2 0.144 4.104 3.960 0.000 0.000 0.244 442 G HA3 0.144 4.104 3.960 0.000 0.000 0.244 442 G C 0.313 175.212 174.900 -0.003 0.000 0.982 442 G CA 0.615 45.721 45.100 0.010 0.000 0.641 442 G HN 1.516 nan 8.290 nan 0.000 0.527 443 M N 0.448 120.040 119.600 -0.014 0.000 2.598 443 M HA 0.922 5.402 4.480 0.000 0.000 0.317 443 M C -2.588 173.663 176.300 -0.083 0.000 1.201 443 M CA -1.799 53.477 55.300 -0.039 0.000 0.971 443 M CB 0.651 33.229 32.600 -0.037 0.000 1.657 443 M HN 0.055 nan 8.290 nan 0.000 0.470 444 P HA 0.616 nan 4.420 nan 0.000 0.281 444 P C -0.870 176.284 177.300 -0.243 0.000 1.252 444 P CA -0.031 62.969 63.100 -0.166 0.000 0.778 444 P CB 0.363 31.998 31.700 -0.107 0.000 0.895 445 K N 1.514 121.628 120.400 -0.476 0.000 2.443 445 K HA 0.747 5.067 4.320 0.000 0.000 0.251 445 K C -0.518 175.773 176.600 -0.515 0.000 0.972 445 K CA -0.597 55.388 56.287 -0.503 0.000 0.833 445 K CB 1.011 33.154 32.500 -0.596 0.000 1.317 445 K HN 0.456 nan 8.250 nan 0.000 0.441 446 T N 2.045 116.482 114.554 -0.195 0.000 2.829 446 T HA 0.718 5.068 4.350 0.000 0.000 0.280 446 T C 0.047 174.819 174.700 0.119 0.000 0.999 446 T CA -0.543 61.551 62.100 -0.011 0.000 0.983 446 T CB 0.625 69.502 68.868 0.015 0.000 0.968 446 T HN 0.789 nan 8.240 nan 0.000 0.446 447 M N 1.607 121.340 119.600 0.221 0.000 2.691 447 M HA 0.770 5.251 4.480 0.000 0.000 0.293 447 M C -1.264 175.108 176.300 0.120 0.000 1.259 447 M CA -1.114 54.296 55.300 0.183 0.000 0.827 447 M CB 2.188 34.925 32.600 0.229 0.000 1.753 447 M HN 0.608 nan 8.290 nan 0.000 0.465 448 Q N 0.305 120.155 119.800 0.084 0.000 2.501 448 Q HA 0.858 5.198 4.340 0.000 0.000 0.288 448 Q C -1.798 174.229 176.000 0.044 0.000 1.051 448 Q CA -0.870 54.972 55.803 0.064 0.000 0.788 448 Q CB 2.552 31.323 28.738 0.056 0.000 1.469 448 Q HN 0.820 nan 8.270 nan 0.000 0.416 449 S N 0.305 116.025 115.700 0.034 0.000 2.536 449 S HA 0.306 4.776 4.470 0.000 0.000 0.271 449 S C -1.435 173.151 174.600 -0.023 0.000 1.134 449 S CA -0.883 57.324 58.200 0.012 0.000 0.897 449 S CB 1.736 64.945 63.200 0.016 0.000 1.094 449 S HN 0.614 nan 8.310 nan 0.000 0.473 450 E N 1.342 121.516 120.200 -0.042 0.000 2.331 450 E HA 0.422 4.772 4.350 0.000 0.000 0.272 450 E C -0.488 176.021 176.600 -0.151 0.000 1.036 450 E CA -0.297 56.044 56.400 -0.098 0.000 0.864 450 E CB 1.018 30.668 29.700 -0.084 0.000 1.035 450 E HN 0.508 nan 8.360 nan 0.000 0.408 451 E N 1.491 121.496 120.200 -0.325 0.000 2.304 451 E HA 0.241 4.591 4.350 0.000 0.000 0.277 451 E C -1.618 174.727 176.600 -0.426 0.000 0.898 451 E CA -0.443 55.721 56.400 -0.393 0.000 0.764 451 E CB 1.781 31.114 29.700 -0.612 0.000 1.216 451 E HN 0.307 nan 8.360 nan 0.000 0.419 452 T N 3.849 118.345 114.554 -0.097 0.000 2.807 452 T HA 0.558 4.908 4.350 0.000 0.000 0.279 452 T C -0.664 174.135 174.700 0.164 0.000 0.993 452 T CA -0.673 61.458 62.100 0.051 0.000 0.970 452 T CB 0.986 69.914 68.868 0.100 0.000 0.950 452 T HN 0.308 nan 8.240 nan 0.000 0.441 453 R N 1.744 122.377 120.500 0.221 0.000 2.628 453 R HA 0.670 5.010 4.340 0.000 0.000 0.288 453 R C -1.411 174.955 176.300 0.111 0.000 0.980 453 R CA -0.798 55.386 56.100 0.139 0.000 0.891 453 R CB 2.315 32.698 30.300 0.138 0.000 1.188 453 R HN 0.353 nan 8.270 nan 0.000 0.450 454 V N 2.777 122.689 119.914 -0.004 0.000 2.459 454 V HA 0.434 4.554 4.120 0.000 0.000 0.295 454 V C -0.919 175.129 176.094 -0.077 0.000 1.029 454 V CA -0.696 61.652 62.300 0.079 0.000 0.874 454 V CB 1.320 33.235 31.823 0.153 0.000 0.985 454 V HN 0.657 nan 8.190 nan 0.000 0.438 455 W N 2.927 124.339 121.300 0.186 0.000 2.666 455 W HA 0.671 5.331 4.660 0.000 0.000 0.334 455 W C -0.322 176.485 176.519 0.480 0.000 1.051 455 W CA -0.429 57.070 57.345 0.256 0.000 1.224 455 W CB 1.492 30.980 29.460 0.048 0.000 1.405 455 W HN 0.644 nan 8.180 nan 0.000 0.513 456 H N 1.929 121.398 119.070 0.666 0.000 2.667 456 H HA 0.455 5.011 4.556 0.000 0.000 0.353 456 H C -0.962 174.553 175.328 0.313 0.000 1.072 456 H CA -1.056 55.266 56.048 0.456 0.000 1.214 456 H CB 1.366 31.261 29.762 0.222 0.000 1.600 456 H HN 0.383 nan 8.280 nan 0.000 0.527 457 R N 3.286 123.421 120.500 -0.609 0.000 2.202 457 R HA 0.582 4.922 4.340 0.000 0.000 0.334 457 R C -0.688 175.150 176.300 -0.771 0.000 1.036 457 R CA -0.389 55.178 56.100 -0.889 0.000 0.878 457 R CB 0.182 29.616 30.300 -1.443 0.000 1.067 457 R HN 0.811 nan 8.270 nan 0.000 0.457 458 R N 2.795 123.034 120.500 -0.435 0.000 2.562 458 R HA 0.175 4.515 4.340 0.000 0.000 0.298 458 R C -0.033 176.155 176.300 -0.188 0.000 0.961 458 R CA -0.370 55.578 56.100 -0.252 0.000 0.881 458 R CB 0.208 30.467 30.300 -0.068 0.000 1.159 458 R HN 0.876 nan 8.270 nan 0.000 0.450 459 D N 1.321 121.631 120.400 -0.150 0.000 2.713 459 D HA -0.254 4.386 4.640 0.000 0.000 0.231 459 D C 1.107 177.322 176.300 -0.141 0.000 1.173 459 D CA 2.245 56.175 54.000 -0.118 0.000 0.628 459 D CB -0.893 39.864 40.800 -0.072 0.000 1.033 459 D HN 1.654 nan 8.370 nan 0.000 0.419 460 G N -1.148 107.524 108.800 -0.212 0.000 2.267 460 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 460 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 460 G C 0.453 175.200 174.900 -0.255 0.000 0.998 460 G CA 1.121 46.085 45.100 -0.227 0.000 0.620 460 G HN 0.927 nan 8.290 nan 0.000 0.529 461 K N -0.122 120.154 120.400 -0.207 0.000 2.265 461 K HA 0.572 4.892 4.320 0.000 0.000 0.267 461 K C -0.103 176.436 176.600 -0.102 0.000 0.994 461 K CA -0.525 55.693 56.287 -0.114 0.000 0.860 461 K CB 0.319 32.801 32.500 -0.031 0.000 1.099 461 K HN 0.472 nan 8.250 nan 0.000 0.448 462 W N 1.727 123.030 121.300 0.005 0.000 2.223 462 W HA 0.218 4.878 4.660 0.000 0.000 0.334 462 W C 0.875 177.571 176.519 0.296 0.000 1.334 462 W CA 0.271 57.675 57.345 0.097 0.000 1.246 462 W CB 0.788 30.220 29.460 -0.046 0.000 1.184 462 W HN 0.603 nan 8.180 nan 0.000 0.563 463 Q N 1.923 122.146 119.800 0.705 0.000 2.372 463 Q HA 0.166 4.506 4.340 0.000 0.000 0.273 463 Q C -0.882 175.269 176.000 0.252 0.000 1.078 463 Q CA -1.058 55.022 55.803 0.462 0.000 0.806 463 Q CB 2.464 31.333 28.738 0.219 0.000 1.332 463 Q HN 0.501 nan 8.270 nan 0.000 0.435 464 N N 1.088 119.626 118.700 -0.269 0.000 2.430 464 N HA 0.122 4.862 4.740 0.000 0.000 0.265 464 N C 0.715 176.074 175.510 -0.252 0.000 1.100 464 N CA -0.147 52.486 53.050 -0.695 0.000 0.961 464 N CB 0.926 38.875 38.487 -0.897 0.000 1.075 464 N HN 0.453 nan 8.380 nan 0.000 0.478 465 V N 0.818 120.648 119.914 -0.140 0.000 3.431 465 V HA 0.275 4.395 4.120 0.000 0.000 0.253 465 V C 0.151 176.266 176.094 0.035 0.000 1.184 465 V CA 0.561 62.850 62.300 -0.018 0.000 1.104 465 V CB -0.545 31.295 31.823 0.029 0.000 0.799 465 V HN 0.748 nan 8.190 nan 0.000 0.462 466 H N 0.124 119.138 119.070 -0.094 0.000 3.079 466 H HA 0.615 5.171 4.556 0.000 0.000 0.356 466 H C -1.470 173.885 175.328 0.046 0.000 1.221 466 H CA -1.057 54.948 56.048 -0.073 0.000 1.185 466 H CB 2.150 31.866 29.762 -0.077 0.000 1.882 466 H HN 0.310 nan 8.280 nan 0.000 0.543 467 F N 1.529 120.978 119.950 -0.834 0.000 2.645 467 F HA 0.543 5.070 4.527 -0.000 0.000 0.310 467 F C -1.867 173.649 175.800 -0.474 0.000 1.102 467 F CA -0.820 56.873 58.000 -0.511 0.000 0.952 467 F CB 1.692 40.568 39.000 -0.206 0.000 1.326 467 F HN 0.699 nan 8.300 nan 0.000 0.456 468 H N 1.773 120.867 119.070 0.040 0.000 3.108 468 H HA 0.474 5.030 4.556 0.000 0.000 0.329 468 H C -1.443 174.001 175.328 0.193 0.000 0.978 468 H CA -0.814 55.297 56.048 0.104 0.000 1.413 468 H CB 1.129 31.010 29.762 0.199 0.000 1.670 468 H HN 0.913 nan 8.280 nan 0.000 0.512 469 R N 3.501 124.285 120.500 0.474 0.000 2.589 469 R HA 0.494 4.834 4.340 0.000 0.000 0.293 469 R C -1.338 175.118 176.300 0.261 0.000 0.963 469 R CA -0.574 55.704 56.100 0.297 0.000 0.905 469 R CB 1.399 31.860 30.300 0.267 0.000 1.144 469 R HN 0.663 nan 8.270 nan 0.000 0.459 470 S N 1.657 117.439 115.700 0.137 0.000 2.541 470 S HA 0.582 5.052 4.470 0.000 0.000 0.280 470 S C 0.005 174.629 174.600 0.040 0.000 1.112 470 S CA -0.822 57.431 58.200 0.089 0.000 0.925 470 S CB 1.852 65.092 63.200 0.067 0.000 1.067 470 S HN 0.757 nan 8.310 nan 0.000 0.479 471 G N 0.000 108.820 108.800 0.033 0.000 5.446 471 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 471 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 471 G CA 0.000 45.115 45.100 0.025 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925