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 2f86_1_J DATA FIRST_RESID 343 DATA SEQUENCE NDSEKAQKQD IVRVTQTLLD AISCKDFETY TRLCDTSMTC FEPEALGNLI DATA SEQUENCE EGIEFHRFYF DGNRKNQVHT TMLNPNVHII GEDAACVAYV KLTQFLDRNG DATA SEQUENCE EAHTRQSQES RVWSKKQGRW VCVHVHRST 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 343 N HA 0.000 nan 4.740 nan 0.000 0.220 343 N C 0.000 175.515 175.510 0.008 0.000 1.280 343 N CA 0.000 53.056 53.050 0.010 0.000 0.885 343 N CB 0.000 38.491 38.487 0.006 0.000 1.341 344 D N 1.402 121.807 120.400 0.007 0.000 2.182 344 D HA -0.067 4.581 4.640 0.013 0.000 0.201 344 D C 1.655 177.960 176.300 0.009 0.000 0.986 344 D CA 1.165 55.169 54.000 0.005 0.000 0.847 344 D CB -0.089 40.714 40.800 0.005 0.000 0.942 344 D HN 0.192 nan 8.370 nan 0.000 0.467 345 S N 0.050 115.759 115.700 0.015 0.000 2.383 345 S HA -0.179 4.299 4.470 0.013 0.000 0.227 345 S C 1.810 176.426 174.600 0.028 0.000 1.026 345 S CA 1.348 59.561 58.200 0.023 0.000 0.981 345 S CB 0.085 63.301 63.200 0.026 0.000 0.818 345 S HN 0.279 nan 8.310 nan 0.000 0.472 346 E N 0.991 121.205 120.200 0.023 0.000 2.015 346 E HA -0.187 4.171 4.350 0.013 0.000 0.191 346 E C 2.153 178.756 176.600 0.006 0.000 0.991 346 E CA 1.320 57.733 56.400 0.022 0.000 0.802 346 E CB -0.328 29.384 29.700 0.019 0.000 0.759 346 E HN 0.527 nan 8.360 nan 0.000 0.447 347 K N 0.306 120.704 120.400 -0.002 0.000 2.015 347 K HA -0.263 4.065 4.320 0.013 0.000 0.216 347 K C 2.097 178.687 176.600 -0.018 0.000 1.052 347 K CA 1.804 58.083 56.287 -0.015 0.000 0.937 347 K CB -0.417 32.075 32.500 -0.013 0.000 0.719 347 K HN 0.198 nan 8.250 nan 0.000 0.446 348 A N 0.978 123.794 122.820 -0.006 0.000 1.917 348 A HA -0.276 4.052 4.320 0.013 0.000 0.219 348 A C 2.155 179.737 177.584 -0.004 0.000 1.182 348 A CA 1.964 53.998 52.037 -0.005 0.000 0.633 348 A CB -0.735 18.269 19.000 0.008 0.000 0.819 348 A HN 0.642 nan 8.150 nan 0.000 0.448 349 Q N -0.520 119.289 119.800 0.014 0.000 2.084 349 Q HA -0.190 4.158 4.340 0.013 0.000 0.202 349 Q C 2.040 178.010 176.000 -0.049 0.000 0.978 349 Q CA 1.765 57.587 55.803 0.032 0.000 0.844 349 Q CB -0.105 28.677 28.738 0.073 0.000 0.898 349 Q HN 0.703 nan 8.270 nan 0.000 0.426 350 K N -0.013 120.350 120.400 -0.061 0.000 2.057 350 K HA -0.184 4.144 4.320 0.013 0.000 0.207 350 K C 2.108 178.626 176.600 -0.136 0.000 1.049 350 K CA 1.507 57.730 56.287 -0.106 0.000 0.931 350 K CB -0.026 32.427 32.500 -0.078 0.000 0.714 350 K HN 0.331 nan 8.250 nan 0.000 0.440 351 Q N 0.642 120.383 119.800 -0.098 0.000 2.170 351 Q HA -0.157 4.191 4.340 0.013 0.000 0.203 351 Q C 1.486 177.403 176.000 -0.137 0.000 0.976 351 Q CA 1.070 56.812 55.803 -0.102 0.000 0.858 351 Q CB -0.019 28.681 28.738 -0.064 0.000 0.907 351 Q HN 0.338 nan 8.270 nan 0.000 0.433 352 D N 0.609 120.929 120.400 -0.134 0.000 2.144 352 D HA -0.124 4.524 4.640 0.013 0.000 0.200 352 D C 1.875 177.950 176.300 -0.374 0.000 0.978 352 D CA 0.876 54.782 54.000 -0.157 0.000 0.833 352 D CB 0.143 40.932 40.800 -0.019 0.000 0.961 352 D HN 0.199 nan 8.370 nan 0.000 0.470 353 I N 1.005 121.283 120.570 -0.487 0.000 2.233 353 I HA -0.166 4.012 4.170 0.013 0.000 0.243 353 I C 2.660 178.445 176.117 -0.552 0.000 1.093 353 I CA 0.640 61.498 61.300 -0.737 0.000 1.380 353 I CB -1.248 36.379 38.000 -0.622 0.000 1.067 353 I HN -0.112 nan 8.210 nan 0.000 0.413 354 V N 1.179 120.892 119.914 -0.335 0.000 2.392 354 V HA -0.261 3.867 4.120 0.013 0.000 0.249 354 V C 2.764 178.711 176.094 -0.244 0.000 1.059 354 V CA 1.881 64.030 62.300 -0.253 0.000 1.051 354 V CB -0.895 30.823 31.823 -0.175 0.000 0.658 354 V HN 0.401 nan 8.190 nan 0.000 0.455 355 R N 0.506 120.868 120.500 -0.230 0.000 2.066 355 R HA -0.145 4.203 4.340 0.013 0.000 0.232 355 R C 2.329 178.514 176.300 -0.191 0.000 1.131 355 R CA 2.115 58.111 56.100 -0.173 0.000 0.955 355 R CB -0.321 29.900 30.300 -0.131 0.000 0.851 355 R HN 0.516 nan 8.270 nan 0.000 0.432 356 V N -1.200 118.529 119.914 -0.309 0.000 2.295 356 V HA -0.188 3.940 4.120 0.013 0.000 0.246 356 V C 2.080 178.039 176.094 -0.225 0.000 1.049 356 V CA 2.281 64.388 62.300 -0.321 0.000 1.024 356 V CB -1.420 30.015 31.823 -0.647 0.000 0.648 356 V HN 0.307 nan 8.190 nan 0.000 0.447 357 T N 0.217 114.581 114.554 -0.317 0.000 2.665 357 T HA -0.326 4.031 4.350 0.013 0.000 0.268 357 T C 1.955 176.644 174.700 -0.019 0.000 1.035 357 T CA 2.394 64.504 62.100 0.015 0.000 1.151 357 T CB -0.461 68.378 68.868 -0.049 0.000 0.862 357 T HN 0.556 nan 8.240 nan 0.000 0.438 358 Q N 0.998 120.729 119.800 -0.114 0.000 2.096 358 Q HA -0.113 4.235 4.340 0.013 0.000 0.204 358 Q C 2.275 178.267 176.000 -0.015 0.000 0.982 358 Q CA 2.048 57.799 55.803 -0.087 0.000 0.850 358 Q CB -1.026 27.652 28.738 -0.100 0.000 0.901 358 Q HN 0.546 nan 8.270 nan 0.000 0.422 359 T N 1.140 115.692 114.554 -0.002 0.000 2.746 359 T HA -0.142 4.216 4.350 0.013 0.000 0.267 359 T C 1.575 176.338 174.700 0.105 0.000 1.039 359 T CA 1.226 63.354 62.100 0.046 0.000 1.142 359 T CB -0.440 68.454 68.868 0.042 0.000 0.866 359 T HN 0.300 nan 8.240 nan 0.000 0.444 360 L N 1.365 122.679 121.223 0.152 0.000 2.017 360 L HA 0.031 4.379 4.340 0.013 0.000 0.208 360 L C 2.141 179.132 176.870 0.201 0.000 1.073 360 L CA 1.599 56.572 54.840 0.223 0.000 0.745 360 L CB -1.131 41.108 42.059 0.299 0.000 0.894 360 L HN 0.254 nan 8.230 nan 0.000 0.432 361 L N -0.415 120.889 121.223 0.134 0.000 2.042 361 L HA -0.235 4.113 4.340 0.013 0.000 0.210 361 L C 2.373 179.285 176.870 0.069 0.000 1.076 361 L CA 1.589 56.483 54.840 0.090 0.000 0.749 361 L CB -1.019 41.055 42.059 0.024 0.000 0.893 361 L HN 0.331 nan 8.230 nan 0.000 0.432 362 D N 0.316 120.755 120.400 0.064 0.000 2.117 362 D HA -0.168 4.480 4.640 0.013 0.000 0.197 362 D C 2.231 178.582 176.300 0.085 0.000 0.987 362 D CA 1.514 55.551 54.000 0.062 0.000 0.829 362 D CB -0.033 40.802 40.800 0.059 0.000 0.961 362 D HN 0.330 nan 8.370 nan 0.000 0.460 363 A N 1.021 123.920 122.820 0.132 0.000 1.883 363 A HA -0.182 4.146 4.320 0.013 0.000 0.217 363 A C 2.392 180.083 177.584 0.178 0.000 1.186 363 A CA 1.126 53.275 52.037 0.187 0.000 0.624 363 A CB -0.799 18.361 19.000 0.267 0.000 0.822 363 A HN 0.205 nan 8.150 nan 0.000 0.444 364 I N -0.806 119.848 120.570 0.139 0.000 2.315 364 I HA -0.195 3.983 4.170 0.013 0.000 0.248 364 I C 2.740 178.753 176.117 -0.175 0.000 1.117 364 I CA 1.233 62.483 61.300 -0.083 0.000 1.404 364 I CB -0.256 37.695 38.000 -0.082 0.000 1.071 364 I HN 0.240 nan 8.210 nan 0.000 0.419 365 S N 0.398 116.061 115.700 -0.062 0.000 2.348 365 S HA -0.221 4.257 4.470 0.013 0.000 0.221 365 S C 1.988 176.558 174.600 -0.050 0.000 1.033 365 S CA 1.804 59.970 58.200 -0.056 0.000 1.010 365 S CB -0.325 62.874 63.200 -0.001 0.000 0.891 365 S HN 0.725 nan 8.310 nan 0.000 0.442 366 C N 1.459 120.758 119.300 -0.003 0.000 2.573 366 C HA 0.458 4.926 4.460 0.013 0.000 0.273 366 C C 0.522 175.524 174.990 0.020 0.000 1.346 366 C CA -0.864 58.166 59.018 0.019 0.000 1.702 366 C CB -1.807 25.966 27.740 0.055 0.000 1.751 366 C HN 0.488 nan 8.230 nan 0.000 0.583 367 K N 1.219 121.590 120.400 -0.049 0.000 3.451 367 K HA -0.217 4.111 4.320 0.013 0.000 0.273 367 K C -0.587 176.098 176.600 0.142 0.000 0.944 367 K CA 1.206 57.451 56.287 -0.070 0.000 0.734 367 K CB -1.256 31.154 32.500 -0.151 0.000 1.437 367 K HN 0.780 nan 8.250 nan 0.000 0.454 368 D N 0.486 121.030 120.400 0.239 0.000 2.499 368 D HA 0.171 4.818 4.640 0.013 0.000 0.225 368 D C 0.823 177.303 176.300 0.300 0.000 1.124 368 D CA -0.677 53.496 54.000 0.290 0.000 0.938 368 D CB 0.138 41.068 40.800 0.216 0.000 1.014 368 D HN 0.040 nan 8.370 nan 0.000 0.517 369 F N 1.844 121.847 119.950 0.089 0.000 2.032 369 F HA -0.249 4.285 4.527 0.013 0.000 0.297 369 F C 2.293 178.085 175.800 -0.013 0.000 1.125 369 F CA 1.178 59.084 58.000 -0.157 0.000 1.202 369 F CB -0.735 38.182 39.000 -0.138 0.000 0.958 369 F HN 0.303 nan 8.300 nan 0.000 0.491 370 E N 0.109 120.472 120.200 0.272 0.000 2.113 370 E HA -0.244 4.114 4.350 0.013 0.000 0.210 370 E C 2.181 178.871 176.600 0.150 0.000 1.040 370 E CA 2.307 58.804 56.400 0.162 0.000 0.847 370 E CB -1.600 28.175 29.700 0.125 0.000 0.755 370 E HN 0.411 nan 8.360 nan 0.000 0.459 371 T N 0.610 115.269 114.554 0.174 0.000 2.746 371 T HA -0.161 4.197 4.350 0.013 0.000 0.267 371 T C 1.696 176.505 174.700 0.182 0.000 1.039 371 T CA 1.338 63.537 62.100 0.165 0.000 1.142 371 T CB -0.504 68.467 68.868 0.173 0.000 0.866 371 T HN 0.210 nan 8.240 nan 0.000 0.444 372 Y N 2.574 122.918 120.300 0.073 0.000 2.070 372 Y HA -0.249 4.310 4.550 0.014 0.000 0.280 372 Y C 2.879 178.787 175.900 0.014 0.000 1.148 372 Y CA 2.099 60.221 58.100 0.035 0.000 1.125 372 Y CB -0.938 37.449 38.460 -0.121 0.000 0.975 372 Y HN 0.328 nan 8.280 nan 0.000 0.492 373 T N -1.326 113.285 114.554 0.096 0.000 2.881 373 T HA -0.222 4.135 4.350 0.013 0.000 0.270 373 T C 1.987 176.692 174.700 0.009 0.000 1.068 373 T CA 1.495 63.612 62.100 0.028 0.000 1.131 373 T CB -0.504 68.415 68.868 0.086 0.000 0.871 373 T HN 0.419 nan 8.240 nan 0.000 0.479 374 R N 0.630 121.156 120.500 0.044 0.000 2.115 374 R HA 0.173 4.521 4.340 0.013 0.000 0.226 374 R C 2.173 178.509 176.300 0.059 0.000 1.100 374 R CA 0.834 56.967 56.100 0.055 0.000 0.980 374 R CB -0.297 30.049 30.300 0.076 0.000 0.875 374 R HN 0.437 nan 8.270 nan 0.000 0.445 375 L N -0.353 120.895 121.223 0.041 0.000 2.375 375 L HA 0.129 4.477 4.340 0.013 0.000 0.215 375 L C 0.298 177.134 176.870 -0.056 0.000 1.108 375 L CA -0.227 54.666 54.840 0.089 0.000 0.830 375 L CB 0.556 42.708 42.059 0.154 0.000 0.959 375 L HN 0.145 nan 8.230 nan 0.000 0.457 376 C N 0.797 119.965 119.300 -0.219 0.000 2.273 376 C HA 0.229 4.697 4.460 0.013 0.000 0.328 376 C C 0.736 175.644 174.990 -0.137 0.000 1.275 376 C CA -1.530 57.311 59.018 -0.294 0.000 1.704 376 C CB 0.319 27.730 27.740 -0.548 0.000 2.326 376 C HN 0.311 nan 8.230 nan 0.000 0.517 377 D N 1.991 122.332 120.400 -0.097 0.000 2.300 377 D HA -0.048 4.599 4.640 0.013 0.000 0.235 377 D C 1.010 177.301 176.300 -0.015 0.000 1.338 377 D CA 0.595 54.574 54.000 -0.034 0.000 0.903 377 D CB 0.852 41.638 40.800 -0.023 0.000 1.180 377 D HN 0.594 nan 8.370 nan 0.000 0.485 378 T N -0.679 113.878 114.554 0.004 0.000 3.035 378 T HA -0.071 4.286 4.350 0.013 0.000 0.259 378 T C 1.533 176.244 174.700 0.019 0.000 1.078 378 T CA 0.904 63.016 62.100 0.019 0.000 1.132 378 T CB -0.017 68.862 68.868 0.017 0.000 0.900 378 T HN 0.417 nan 8.240 nan 0.000 0.480 379 S N 0.764 116.469 115.700 0.008 0.000 2.597 379 S HA 0.312 4.790 4.470 0.013 0.000 0.224 379 S C 0.651 175.253 174.600 0.004 0.000 0.955 379 S CA -0.532 57.669 58.200 0.003 0.000 0.933 379 S CB -0.719 62.478 63.200 -0.005 0.000 0.788 379 S HN 0.443 nan 8.310 nan 0.000 0.488 380 M N 4.309 123.913 119.600 0.007 0.000 2.390 380 M HA 0.047 4.534 4.480 0.013 0.000 0.353 380 M C -0.139 176.191 176.300 0.049 0.000 1.623 380 M CA 0.463 55.767 55.300 0.007 0.000 1.065 380 M CB 0.131 32.713 32.600 -0.030 0.000 2.025 380 M HN 0.456 nan 8.290 nan 0.000 0.461 381 T N 2.698 117.295 114.554 0.072 0.000 2.909 381 T HA 0.566 4.924 4.350 0.013 0.000 0.286 381 T C -0.501 174.262 174.700 0.105 0.000 1.002 381 T CA -0.970 61.180 62.100 0.082 0.000 1.074 381 T CB 1.590 70.484 68.868 0.043 0.000 0.984 381 T HN 0.832 nan 8.240 nan 0.000 0.495 382 C N 3.475 122.757 119.300 -0.030 0.000 2.701 382 C HA 0.676 5.143 4.460 0.013 0.000 0.336 382 C C -1.429 173.501 174.990 -0.099 0.000 1.123 382 C CA -1.105 57.865 59.018 -0.081 0.000 1.326 382 C CB -0.213 27.619 27.740 0.152 0.000 1.833 382 C HN 1.005 nan 8.230 nan 0.000 0.473 383 F N 5.001 124.882 119.950 -0.116 0.000 2.375 383 F HA 0.523 5.058 4.527 0.012 0.000 0.361 383 F C 0.367 176.163 175.800 -0.007 0.000 1.117 383 F CA -0.111 57.796 58.000 -0.156 0.000 1.037 383 F CB 0.919 39.576 39.000 -0.571 0.000 1.192 383 F HN 0.777 nan 8.300 nan 0.000 0.452 384 E N 4.339 124.695 120.200 0.261 0.000 2.412 384 E HA 0.381 4.739 4.350 0.013 0.000 0.279 384 E C -2.763 173.927 176.600 0.149 0.000 0.984 384 E CA -2.168 54.349 56.400 0.194 0.000 0.788 384 E CB 2.125 31.936 29.700 0.186 0.000 1.277 384 E HN 0.107 nan 8.360 nan 0.000 0.455 385 P HA -0.204 nan 4.420 nan 0.000 0.217 385 P C 0.380 177.742 177.300 0.104 0.000 1.151 385 P CA 1.436 64.581 63.100 0.075 0.000 0.849 385 P CB 0.166 31.890 31.700 0.040 0.000 0.787 386 E N -1.140 119.140 120.200 0.134 0.000 2.418 386 E HA 0.001 4.358 4.350 0.013 0.000 0.197 386 E C 1.753 178.567 176.600 0.356 0.000 1.026 386 E CA 0.861 57.398 56.400 0.228 0.000 0.862 386 E CB -0.716 29.095 29.700 0.186 0.000 0.799 386 E HN 0.214 nan 8.360 nan 0.000 0.518 387 A N 0.039 123.008 122.820 0.248 0.000 2.308 387 A HA 0.199 4.527 4.320 0.013 0.000 0.217 387 A C 0.692 178.321 177.584 0.075 0.000 1.216 387 A CA -0.202 51.903 52.037 0.113 0.000 0.864 387 A CB -0.245 18.756 19.000 0.002 0.000 0.902 387 A HN 0.250 nan 8.150 nan 0.000 0.499 388 L N -1.838 119.441 121.223 0.093 0.000 3.737 388 L HA -0.308 4.040 4.340 0.013 0.000 0.418 388 L C 1.217 178.109 176.870 0.037 0.000 1.216 388 L CA 0.395 55.269 54.840 0.058 0.000 0.915 388 L CB -2.209 39.881 42.059 0.051 0.000 1.834 388 L HN 0.937 nan 8.230 nan 0.000 0.943 389 G N -1.760 107.065 108.800 0.041 0.000 2.159 389 G HA2 -0.268 3.700 3.960 0.013 0.000 0.256 389 G HA3 -0.268 3.700 3.960 0.013 0.000 0.256 389 G C 0.246 175.206 174.900 0.099 0.000 0.977 389 G CA 0.364 45.468 45.100 0.007 0.000 0.652 389 G HN 0.475 nan 8.290 nan 0.000 0.531 390 N N -0.275 118.499 118.700 0.124 0.000 2.492 390 N HA 0.564 5.312 4.740 0.013 0.000 0.289 390 N C -0.321 175.285 175.510 0.160 0.000 1.133 390 N CA -0.526 52.590 53.050 0.109 0.000 0.961 390 N CB 1.812 40.287 38.487 -0.020 0.000 1.186 390 N HN 0.235 nan 8.380 nan 0.000 0.493 391 L N 2.757 123.993 121.223 0.022 0.000 2.276 391 L HA 0.420 4.768 4.340 0.013 0.000 0.286 391 L C -0.666 176.051 176.870 -0.255 0.000 1.061 391 L CA -0.249 54.402 54.840 -0.314 0.000 0.807 391 L CB 0.350 42.111 42.059 -0.497 0.000 1.177 391 L HN 0.339 nan 8.230 nan 0.000 0.429 392 I N 4.271 124.679 120.570 -0.271 0.000 2.437 392 I HA 0.449 4.626 4.170 0.013 0.000 0.298 392 I C 0.231 176.253 176.117 -0.159 0.000 0.984 392 I CA -0.379 60.753 61.300 -0.279 0.000 1.214 392 I CB 1.430 39.194 38.000 -0.393 0.000 1.365 392 I HN 0.684 nan 8.210 nan 0.000 0.469 393 E N 1.681 121.806 120.200 -0.126 0.000 2.339 393 E HA 0.639 4.997 4.350 0.013 0.000 0.262 393 E C 0.055 176.656 176.600 0.001 0.000 0.934 393 E CA -0.560 55.811 56.400 -0.050 0.000 0.802 393 E CB 2.423 32.088 29.700 -0.057 0.000 1.275 393 E HN 0.816 nan 8.360 nan 0.000 0.427 394 G N 0.470 109.293 108.800 0.039 0.000 2.598 394 G HA2 -0.271 3.697 3.960 0.013 0.000 0.244 394 G HA3 -0.271 3.697 3.960 0.013 0.000 0.244 394 G C 0.294 175.289 174.900 0.160 0.000 1.302 394 G CA 0.184 45.329 45.100 0.075 0.000 0.903 394 G HN 0.553 nan 8.290 nan 0.000 0.575 395 I N -0.055 120.626 120.570 0.185 0.000 4.864 395 I HA 0.121 4.299 4.170 0.013 0.000 0.337 395 I C 1.992 178.264 176.117 0.259 0.000 1.283 395 I CA 0.499 61.990 61.300 0.318 0.000 1.350 395 I CB 0.334 38.490 38.000 0.261 0.000 1.412 395 I HN 0.652 nan 8.210 nan 0.000 0.487 396 E N 1.566 121.870 120.200 0.174 0.000 2.114 396 E HA -0.289 4.069 4.350 0.013 0.000 0.199 396 E C 1.840 178.545 176.600 0.174 0.000 1.008 396 E CA 2.055 58.547 56.400 0.152 0.000 0.810 396 E CB -0.214 29.555 29.700 0.115 0.000 0.739 396 E HN 0.476 nan 8.360 nan 0.000 0.456 397 F N 1.065 121.005 119.950 -0.017 0.000 2.102 397 F HA -0.239 4.296 4.527 0.013 0.000 0.298 397 F C 2.334 178.180 175.800 0.076 0.000 1.105 397 F CA 1.675 59.638 58.000 -0.061 0.000 1.239 397 F CB 0.012 38.881 39.000 -0.219 0.000 0.991 397 F HN 0.093 nan 8.300 nan 0.000 0.474 398 H N -0.072 119.206 119.070 0.347 0.000 2.456 398 H HA -0.048 4.516 4.556 0.013 0.000 0.296 398 H C 2.306 177.839 175.328 0.340 0.000 1.079 398 H CA 1.026 57.294 56.048 0.367 0.000 1.322 398 H CB -0.379 29.642 29.762 0.431 0.000 1.388 398 H HN 0.213 nan 8.280 nan 0.000 0.538 399 R N 0.443 121.114 120.500 0.285 0.000 2.159 399 R HA -0.132 4.216 4.340 0.013 0.000 0.237 399 R C 2.062 178.498 176.300 0.225 0.000 1.131 399 R CA 0.423 56.658 56.100 0.225 0.000 0.982 399 R CB -0.917 29.509 30.300 0.211 0.000 0.868 399 R HN 0.295 nan 8.270 nan 0.000 0.453 400 F N 0.345 120.234 119.950 -0.102 0.000 2.269 400 F HA -0.224 4.310 4.527 0.013 0.000 0.301 400 F C 1.337 176.891 175.800 -0.409 0.000 1.082 400 F CA 1.333 59.127 58.000 -0.343 0.000 1.360 400 F CB -0.175 38.409 39.000 -0.694 0.000 1.041 400 F HN -0.022 nan 8.300 nan 0.000 0.512 401 Y N -2.199 118.055 120.300 -0.077 0.000 2.517 401 Y HA 0.020 4.578 4.550 0.013 0.000 0.281 401 Y C 1.454 177.099 175.900 -0.425 0.000 1.125 401 Y CA 0.290 58.213 58.100 -0.295 0.000 1.283 401 Y CB -0.568 37.722 38.460 -0.285 0.000 1.042 401 Y HN -0.060 nan 8.280 nan 0.000 0.547 402 F N -0.147 119.589 119.950 -0.357 0.000 2.797 402 F HA 0.061 4.595 4.527 0.012 0.000 0.302 402 F C 0.228 175.791 175.800 -0.395 0.000 1.130 402 F CA -0.222 57.386 58.000 -0.654 0.000 1.387 402 F CB -0.112 37.959 39.000 -1.548 0.000 1.107 402 F HN -0.092 nan 8.300 nan 0.000 0.577 403 D N 0.841 121.223 120.400 -0.030 0.000 2.347 403 D HA 0.491 5.139 4.640 0.013 0.000 0.235 403 D C 0.792 177.068 176.300 -0.039 0.000 1.149 403 D CA 0.632 54.678 54.000 0.076 0.000 0.850 403 D CB 1.151 41.937 40.800 -0.023 0.000 1.061 403 D HN 0.370 nan 8.370 nan 0.000 0.487 404 G N 2.659 111.478 108.800 0.031 0.000 2.260 404 G HA2 -0.191 3.777 3.960 0.013 0.000 0.250 404 G HA3 -0.191 3.777 3.960 0.013 0.000 0.250 404 G C 0.097 174.997 174.900 0.001 0.000 1.340 404 G CA -0.845 44.245 45.100 -0.016 0.000 1.056 404 G HN 0.397 nan 8.290 nan 0.000 0.471 405 N N 1.916 120.601 118.700 -0.024 0.000 2.585 405 N HA -0.039 4.709 4.740 0.013 0.000 0.213 405 N C 1.359 176.860 175.510 -0.014 0.000 1.385 405 N CA 0.814 53.856 53.050 -0.015 0.000 0.871 405 N CB -0.439 38.035 38.487 -0.023 0.000 1.154 405 N HN 0.497 nan 8.380 nan 0.000 0.474 406 R N 0.136 120.630 120.500 -0.009 0.000 3.707 406 R HA -0.275 4.073 4.340 0.013 0.000 0.504 406 R C 0.122 176.401 176.300 -0.036 0.000 0.241 406 R CA 1.407 57.501 56.100 -0.011 0.000 1.576 406 R CB -1.454 28.859 30.300 0.023 0.000 0.924 406 R HN 0.308 nan 8.270 nan 0.000 0.597 407 K N 3.436 123.828 120.400 -0.013 0.000 2.312 407 K HA 0.207 4.535 4.320 0.013 0.000 0.287 407 K C 0.503 177.101 176.600 -0.004 0.000 1.062 407 K CA -0.130 56.151 56.287 -0.010 0.000 0.934 407 K CB 0.320 32.828 32.500 0.013 0.000 1.027 407 K HN 0.313 nan 8.250 nan 0.000 0.478 408 N N 3.588 122.282 118.700 -0.011 0.000 2.416 408 N HA -0.068 4.680 4.740 0.013 0.000 0.215 408 N C -0.658 174.874 175.510 0.037 0.000 1.208 408 N CA 0.203 53.254 53.050 0.000 0.000 0.834 408 N CB 0.198 38.670 38.487 -0.026 0.000 1.072 408 N HN 0.601 nan 8.380 nan 0.000 0.472 409 Q N -1.189 118.636 119.800 0.041 0.000 2.470 409 Q HA -0.116 4.231 4.340 0.013 0.000 0.290 409 Q C -1.155 174.901 176.000 0.093 0.000 1.353 409 Q CA 0.257 56.094 55.803 0.057 0.000 0.787 409 Q CB -1.983 26.785 28.738 0.050 0.000 1.158 409 Q HN 0.079 nan 8.270 nan 0.000 0.426 410 V N 1.165 121.141 119.914 0.102 0.000 2.380 410 V HA 0.279 4.406 4.120 0.013 0.000 0.286 410 V C -0.214 175.972 176.094 0.152 0.000 1.015 410 V CA -0.822 61.567 62.300 0.148 0.000 0.834 410 V CB 1.242 33.152 31.823 0.146 0.000 1.009 410 V HN 0.362 nan 8.190 nan 0.000 0.428 411 H N 3.631 122.734 119.070 0.054 0.000 2.646 411 H HA 0.584 5.148 4.556 0.013 0.000 0.325 411 H C 0.331 175.683 175.328 0.041 0.000 1.075 411 H CA 0.282 56.351 56.048 0.034 0.000 1.421 411 H CB 1.189 30.962 29.762 0.019 0.000 1.461 411 H HN 0.768 nan 8.280 nan 0.000 0.525 412 T N 1.902 116.209 114.554 -0.411 0.000 2.885 412 T HA 0.582 4.939 4.350 0.013 0.000 0.285 412 T C -0.539 173.868 174.700 -0.489 0.000 1.019 412 T CA -1.003 60.902 62.100 -0.325 0.000 1.010 412 T CB 1.589 70.383 68.868 -0.123 0.000 1.022 412 T HN 0.552 nan 8.240 nan 0.000 0.466 413 T N 3.203 117.591 114.554 -0.275 0.000 2.848 413 T HA 0.493 4.850 4.350 0.013 0.000 0.285 413 T C -0.542 174.108 174.700 -0.083 0.000 0.995 413 T CA -0.712 61.273 62.100 -0.191 0.000 0.970 413 T CB 1.438 70.229 68.868 -0.129 0.000 0.976 413 T HN 0.826 nan 8.240 nan 0.000 0.441 414 M N 4.761 124.302 119.600 -0.098 0.000 2.063 414 M HA 0.447 4.935 4.480 0.013 0.000 0.348 414 M C -1.352 174.919 176.300 -0.048 0.000 1.180 414 M CA -0.626 54.607 55.300 -0.113 0.000 1.059 414 M CB 0.052 32.462 32.600 -0.315 0.000 1.544 414 M HN 0.508 nan 8.290 nan 0.000 0.447 415 L N 5.979 127.225 121.223 0.039 0.000 2.292 415 L HA 0.297 4.645 4.340 0.013 0.000 0.284 415 L C 0.499 177.400 176.870 0.051 0.000 1.065 415 L CA -0.584 54.277 54.840 0.036 0.000 0.806 415 L CB 0.775 42.860 42.059 0.044 0.000 1.175 415 L HN 0.814 nan 8.230 nan 0.000 0.431 416 N N 2.191 120.903 118.700 0.019 0.000 2.691 416 N HA -0.153 4.595 4.740 0.013 0.000 0.277 416 N C -2.307 173.225 175.510 0.036 0.000 1.029 416 N CA 0.009 53.069 53.050 0.016 0.000 0.798 416 N CB -1.098 37.399 38.487 0.016 0.000 0.922 416 N HN 0.417 nan 8.380 nan 0.000 0.562 417 P HA -0.012 nan 4.420 nan 0.000 0.262 417 P C 0.241 177.556 177.300 0.025 0.000 1.199 417 P CA 0.334 63.463 63.100 0.048 0.000 0.763 417 P CB 0.411 32.081 31.700 -0.049 0.000 0.790 418 N N 3.577 122.309 118.700 0.053 0.000 2.425 418 N HA 0.219 4.967 4.740 0.013 0.000 0.268 418 N C -1.203 174.291 175.510 -0.027 0.000 0.991 418 N CA -0.200 52.840 53.050 -0.015 0.000 0.931 418 N CB 0.841 39.319 38.487 -0.014 0.000 1.130 418 N HN -0.019 nan 8.380 nan 0.000 0.493 419 V N 3.765 123.620 119.914 -0.098 0.000 2.630 419 V HA 0.345 4.473 4.120 0.013 0.000 0.305 419 V C -0.304 175.680 176.094 -0.183 0.000 1.046 419 V CA -0.689 61.560 62.300 -0.084 0.000 0.934 419 V CB 1.653 33.423 31.823 -0.088 0.000 1.003 419 V HN 0.644 nan 8.190 nan 0.000 0.451 420 H N 4.057 123.136 119.070 0.014 0.000 2.529 420 H HA 0.506 5.068 4.556 0.010 0.000 0.348 420 H C -0.991 174.352 175.328 0.025 0.000 1.079 420 H CA -0.579 55.484 56.048 0.025 0.000 1.198 420 H CB 2.096 31.884 29.762 0.042 0.000 1.521 420 H HN 0.293 nan 8.280 nan 0.000 0.514 421 I N 5.246 125.913 120.570 0.161 0.000 2.377 421 I HA 0.258 4.435 4.170 0.013 0.000 0.293 421 I C 0.387 176.586 176.117 0.137 0.000 0.987 421 I CA -0.528 60.846 61.300 0.124 0.000 1.185 421 I CB 1.225 39.276 38.000 0.086 0.000 1.341 421 I HN 0.482 nan 8.210 nan 0.000 0.455 422 I N 5.455 126.110 120.570 0.140 0.000 2.641 422 I HA 0.494 4.671 4.170 0.013 0.000 0.275 422 I C 0.640 176.833 176.117 0.126 0.000 1.129 422 I CA -0.338 61.034 61.300 0.119 0.000 1.094 422 I CB 1.058 39.123 38.000 0.109 0.000 1.232 422 I HN 0.798 nan 8.210 nan 0.000 0.503 423 G N 4.671 113.534 108.800 0.106 0.000 2.554 423 G HA2 -0.217 3.751 3.960 0.013 0.000 0.253 423 G HA3 -0.217 3.751 3.960 0.013 0.000 0.253 423 G C 0.179 175.150 174.900 0.119 0.000 1.172 423 G CA 0.237 45.395 45.100 0.096 0.000 0.950 423 G HN 0.602 nan 8.290 nan 0.000 0.557 424 E N 0.064 120.337 120.200 0.121 0.000 2.858 424 E HA 0.347 4.705 4.350 0.013 0.000 0.195 424 E C -0.426 176.236 176.600 0.102 0.000 0.952 424 E CA 0.375 56.853 56.400 0.131 0.000 1.294 424 E CB 0.926 30.664 29.700 0.064 0.000 1.048 424 E HN 0.389 nan 8.360 nan 0.000 0.485 425 D N 0.280 120.764 120.400 0.140 0.000 2.497 425 D HA 0.197 4.845 4.640 0.013 0.000 0.256 425 D C -0.451 176.034 176.300 0.307 0.000 1.273 425 D CA 0.031 54.032 54.000 0.002 0.000 0.812 425 D CB 1.548 42.306 40.800 -0.069 0.000 1.190 425 D HN 0.121 nan 8.370 nan 0.000 0.524 426 A N 0.873 123.961 122.820 0.445 0.000 2.381 426 A HA 0.903 5.230 4.320 0.013 0.000 0.299 426 A C -1.082 176.705 177.584 0.337 0.000 1.049 426 A CA -0.490 51.790 52.037 0.405 0.000 0.715 426 A CB 1.438 20.572 19.000 0.223 0.000 1.222 426 A HN 0.152 nan 8.150 nan 0.000 0.428 427 A N 0.585 123.558 122.820 0.256 0.000 2.605 427 A HA 0.767 5.095 4.320 0.013 0.000 0.294 427 A C -0.498 177.178 177.584 0.154 0.000 1.062 427 A CA 0.007 52.114 52.037 0.116 0.000 0.682 427 A CB 0.570 19.513 19.000 -0.095 0.000 1.278 427 A HN 2.482 nan 8.150 nan 0.000 0.410 428 C N 0.046 119.451 119.300 0.174 0.000 2.802 428 C HA 0.950 5.417 4.460 0.013 0.000 0.307 428 C C -0.674 174.450 174.990 0.222 0.000 1.222 428 C CA -0.812 58.338 59.018 0.221 0.000 1.580 428 C CB 0.733 28.578 27.740 0.176 0.000 2.119 428 C HN 1.811 nan 8.230 nan 0.000 0.479 429 V N 1.914 121.979 119.914 0.252 0.000 2.760 429 V HA 0.871 4.999 4.120 0.013 0.000 0.309 429 V C -0.196 176.046 176.094 0.246 0.000 1.077 429 V CA 0.274 62.715 62.300 0.234 0.000 0.910 429 V CB 1.717 33.675 31.823 0.225 0.000 1.008 429 V HN 1.761 nan 8.190 nan 0.000 0.424 430 A N 6.235 129.170 122.820 0.192 0.000 2.342 430 A HA 1.030 5.357 4.320 0.013 0.000 0.323 430 A C -1.329 176.341 177.584 0.144 0.000 1.125 430 A CA -0.434 51.643 52.037 0.066 0.000 0.785 430 A CB 1.375 20.401 19.000 0.044 0.000 1.221 430 A HN 1.829 nan 8.150 nan 0.000 0.463 431 Y N -1.045 119.265 120.300 0.017 0.000 2.641 431 Y HA 0.624 5.181 4.550 0.012 0.000 0.333 431 Y C -1.146 174.752 175.900 -0.003 0.000 1.174 431 Y CA -1.420 56.682 58.100 0.004 0.000 1.057 431 Y CB 0.484 38.948 38.460 0.006 0.000 1.322 431 Y HN 0.433 nan 8.280 nan 0.000 0.457 432 V N 2.654 122.660 119.914 0.153 0.000 2.607 432 V HA 0.382 4.509 4.120 0.013 0.000 0.289 432 V C -0.335 175.878 176.094 0.198 0.000 1.053 432 V CA -0.684 61.663 62.300 0.078 0.000 0.996 432 V CB 1.500 33.352 31.823 0.047 0.000 0.995 432 V HN 0.740 nan 8.190 nan 0.000 0.476 433 K N 3.803 124.282 120.400 0.132 0.000 2.413 433 K HA 0.565 4.892 4.320 0.013 0.000 0.257 433 K C -1.743 174.898 176.600 0.068 0.000 0.946 433 K CA -0.712 55.669 56.287 0.156 0.000 0.823 433 K CB 1.341 33.962 32.500 0.202 0.000 1.109 433 K HN 0.391 nan 8.250 nan 0.000 0.427 434 L N 2.808 124.054 121.223 0.038 0.000 2.317 434 L HA 0.475 4.822 4.340 0.013 0.000 0.281 434 L C -0.568 176.300 176.870 -0.003 0.000 1.024 434 L CA -0.047 54.802 54.840 0.015 0.000 0.810 434 L CB 1.993 44.053 42.059 0.000 0.000 1.240 434 L HN 0.624 nan 8.230 nan 0.000 0.427 435 T N 3.404 117.979 114.554 0.035 0.000 2.890 435 T HA 0.453 4.811 4.350 0.013 0.000 0.295 435 T C -0.615 174.146 174.700 0.101 0.000 0.993 435 T CA -0.573 61.569 62.100 0.069 0.000 0.979 435 T CB 1.178 70.124 68.868 0.129 0.000 0.967 435 T HN 0.444 nan 8.240 nan 0.000 0.441 436 Q N 2.917 122.756 119.800 0.066 0.000 2.290 436 Q HA 0.695 5.043 4.340 0.013 0.000 0.259 436 Q C -0.913 175.150 176.000 0.105 0.000 0.941 436 Q CA -0.798 55.004 55.803 -0.002 0.000 0.912 436 Q CB 1.454 30.204 28.738 0.020 0.000 1.244 436 Q HN 0.707 nan 8.270 nan 0.000 0.441 437 F N -0.493 119.490 119.950 0.056 0.000 2.626 437 F HA 0.610 5.145 4.527 0.012 0.000 0.311 437 F C -1.654 174.181 175.800 0.059 0.000 1.088 437 F CA -1.421 56.611 58.000 0.053 0.000 0.949 437 F CB 0.843 39.871 39.000 0.047 0.000 1.322 437 F HN 0.278 nan 8.300 nan 0.000 0.461 438 L N 1.783 123.200 121.223 0.324 0.000 2.421 438 L HA 0.393 4.740 4.340 0.013 0.000 0.263 438 L C -0.381 176.702 176.870 0.355 0.000 1.122 438 L CA -0.355 54.612 54.840 0.211 0.000 0.804 438 L CB 1.212 43.340 42.059 0.116 0.000 1.150 438 L HN 0.737 nan 8.230 nan 0.000 0.457 439 D N -0.461 120.090 120.400 0.252 0.000 2.440 439 D HA 0.207 4.855 4.640 0.013 0.000 0.258 439 D C 0.884 177.278 176.300 0.156 0.000 1.092 439 D CA -0.492 53.679 54.000 0.286 0.000 1.016 439 D CB 1.285 42.292 40.800 0.344 0.000 1.141 439 D HN 0.336 nan 8.370 nan 0.000 0.552 440 R N 0.499 121.078 120.500 0.131 0.000 2.094 440 R HA -0.141 4.207 4.340 0.013 0.000 0.239 440 R C 0.728 177.067 176.300 0.066 0.000 1.137 440 R CA 1.502 57.650 56.100 0.079 0.000 0.943 440 R CB -0.216 30.123 30.300 0.064 0.000 0.850 440 R HN 0.435 nan 8.270 nan 0.000 0.433 441 N N -0.309 118.434 118.700 0.072 0.000 2.515 441 N HA 0.001 4.749 4.740 0.013 0.000 0.191 441 N C 0.786 176.320 175.510 0.040 0.000 1.182 441 N CA 1.102 54.183 53.050 0.051 0.000 0.879 441 N CB 0.805 39.323 38.487 0.052 0.000 0.984 441 N HN 0.615 nan 8.380 nan 0.000 0.453 442 G N 0.613 109.443 108.800 0.050 0.000 2.179 442 G HA2 -0.255 3.713 3.960 0.013 0.000 0.260 442 G HA3 -0.255 3.713 3.960 0.013 0.000 0.260 442 G C 0.046 174.942 174.900 -0.007 0.000 0.977 442 G CA -0.093 45.024 45.100 0.028 0.000 0.641 442 G HN 0.279 nan 8.290 nan 0.000 0.533 443 E N 0.414 120.606 120.200 -0.013 0.000 2.422 443 E HA 0.483 4.840 4.350 0.013 0.000 0.260 443 E C 0.704 177.131 176.600 -0.288 0.000 1.108 443 E CA 0.645 56.963 56.400 -0.136 0.000 0.943 443 E CB 0.701 30.339 29.700 -0.102 0.000 0.961 443 E HN 0.952 nan 8.360 nan 0.000 0.443 444 A N 3.216 125.768 122.820 -0.448 0.000 2.312 444 A HA 0.522 4.849 4.320 0.013 0.000 0.326 444 A C -0.552 176.519 177.584 -0.856 0.000 1.172 444 A CA -0.526 51.229 52.037 -0.469 0.000 0.821 444 A CB 0.688 19.526 19.000 -0.269 0.000 1.166 444 A HN 0.570 nan 8.150 nan 0.000 0.493 445 H N 0.245 119.024 119.070 -0.485 0.000 2.961 445 H HA 0.533 5.096 4.556 0.013 0.000 0.371 445 H C -1.056 173.819 175.328 -0.755 0.000 1.190 445 H CA -0.368 55.293 56.048 -0.646 0.000 1.138 445 H CB 2.227 31.492 29.762 -0.829 0.000 1.816 445 H HN 0.617 nan 8.280 nan 0.000 0.551 446 T N 1.984 116.373 114.554 -0.274 0.000 2.841 446 T HA 0.478 4.835 4.350 0.013 0.000 0.283 446 T C 0.129 174.819 174.700 -0.017 0.000 1.000 446 T CA -0.821 61.187 62.100 -0.154 0.000 0.977 446 T CB 2.095 70.919 68.868 -0.074 0.000 0.979 446 T HN 0.424 nan 8.240 nan 0.000 0.446 447 R N 1.774 122.326 120.500 0.085 0.000 2.711 447 R HA 0.589 4.937 4.340 0.013 0.000 0.284 447 R C -1.090 175.258 176.300 0.081 0.000 0.968 447 R CA -0.682 55.505 56.100 0.145 0.000 0.924 447 R CB 1.532 32.002 30.300 0.282 0.000 1.162 447 R HN 0.650 nan 8.270 nan 0.000 0.465 448 Q N 1.788 121.622 119.800 0.057 0.000 2.394 448 Q HA 0.508 4.855 4.340 0.013 0.000 0.273 448 Q C -1.795 174.217 176.000 0.019 0.000 1.089 448 Q CA -0.686 55.136 55.803 0.033 0.000 0.812 448 Q CB 2.163 30.913 28.738 0.020 0.000 1.353 448 Q HN 0.793 nan 8.270 nan 0.000 0.438 449 S N 2.130 117.835 115.700 0.007 0.000 2.550 449 S HA 0.498 4.975 4.470 0.013 0.000 0.270 449 S C -1.654 172.916 174.600 -0.049 0.000 1.145 449 S CA -0.919 57.270 58.200 -0.017 0.000 0.852 449 S CB 1.890 65.083 63.200 -0.011 0.000 1.119 449 S HN 0.544 nan 8.310 nan 0.000 0.465 450 Q N 1.580 121.324 119.800 -0.094 0.000 2.347 450 Q HA 0.533 4.881 4.340 0.013 0.000 0.262 450 Q C -0.798 175.053 176.000 -0.249 0.000 0.980 450 Q CA -0.204 55.504 55.803 -0.160 0.000 0.867 450 Q CB 1.551 30.202 28.738 -0.145 0.000 1.242 450 Q HN 0.700 nan 8.270 nan 0.000 0.453 451 E N 0.826 120.769 120.200 -0.429 0.000 2.221 451 E HA 0.724 5.082 4.350 0.013 0.000 0.268 451 E C -0.697 175.554 176.600 -0.581 0.000 0.933 451 E CA -0.802 55.299 56.400 -0.498 0.000 0.809 451 E CB 1.994 31.375 29.700 -0.533 0.000 1.190 451 E HN 0.337 nan 8.360 nan 0.000 0.406 452 S N 0.904 116.432 115.700 -0.288 0.000 2.542 452 S HA 0.574 5.052 4.470 0.013 0.000 0.293 452 S C -0.721 173.855 174.600 -0.040 0.000 1.089 452 S CA -0.763 57.360 58.200 -0.129 0.000 0.961 452 S CB 1.431 64.611 63.200 -0.034 0.000 1.062 452 S HN 0.328 nan 8.310 nan 0.000 0.483 453 R N 1.187 121.723 120.500 0.060 0.000 2.584 453 R HA 0.553 4.901 4.340 0.013 0.000 0.276 453 R C -1.752 174.556 176.300 0.014 0.000 1.046 453 R CA -0.626 55.471 56.100 -0.004 0.000 0.906 453 R CB 1.975 32.331 30.300 0.093 0.000 1.215 453 R HN 0.392 nan 8.270 nan 0.000 0.449 454 V N 2.559 122.398 119.914 -0.125 0.000 2.398 454 V HA 0.445 4.573 4.120 0.013 0.000 0.286 454 V C -0.980 175.014 176.094 -0.166 0.000 1.026 454 V CA -0.696 61.598 62.300 -0.010 0.000 0.868 454 V CB 1.172 33.039 31.823 0.074 0.000 0.982 454 V HN 0.636 nan 8.190 nan 0.000 0.443 455 W N 2.472 123.807 121.300 0.058 0.000 2.587 455 W HA 0.660 5.327 4.660 0.012 0.000 0.324 455 W C 0.287 177.038 176.519 0.387 0.000 1.040 455 W CA -0.389 57.031 57.345 0.124 0.000 1.222 455 W CB 1.942 31.310 29.460 -0.152 0.000 1.381 455 W HN 0.472 nan 8.180 nan 0.000 0.483 456 S N 2.979 119.069 115.700 0.649 0.000 2.454 456 S HA 0.335 4.812 4.470 0.013 0.000 0.306 456 S C -0.471 174.363 174.600 0.391 0.000 1.100 456 S CA -0.862 57.636 58.200 0.498 0.000 1.087 456 S CB 0.560 63.896 63.200 0.227 0.000 1.019 456 S HN 0.436 nan 8.310 nan 0.000 0.480 457 K N 4.639 124.965 120.400 -0.124 0.000 2.220 457 K HA 0.205 4.532 4.320 0.013 0.000 0.283 457 K C -0.779 175.662 176.600 -0.264 0.000 1.098 457 K CA -0.100 55.785 56.287 -0.669 0.000 0.928 457 K CB -0.012 31.688 32.500 -1.333 0.000 1.214 457 K HN 0.486 nan 8.250 nan 0.000 0.442 458 K N 3.774 124.100 120.400 -0.122 0.000 2.347 458 K HA 0.047 4.374 4.320 0.013 0.000 0.262 458 K C -0.665 175.892 176.600 -0.071 0.000 1.052 458 K CA -0.347 55.902 56.287 -0.063 0.000 0.946 458 K CB 1.040 33.541 32.500 0.001 0.000 1.220 458 K HN 0.652 nan 8.250 nan 0.000 0.450 459 Q N 1.439 121.187 119.800 -0.087 0.000 2.470 459 Q HA -0.270 4.078 4.340 0.013 0.000 0.290 459 Q C 0.473 176.419 176.000 -0.090 0.000 1.353 459 Q CA 0.619 56.379 55.803 -0.071 0.000 0.787 459 Q CB -1.385 27.329 28.738 -0.039 0.000 1.158 459 Q HN 1.141 nan 8.270 nan 0.000 0.426 460 G N -0.225 108.486 108.800 -0.148 0.000 2.812 460 G HA2 -0.343 3.624 3.960 0.013 0.000 0.219 460 G HA3 -0.343 3.624 3.960 0.013 0.000 0.219 460 G C 0.019 174.790 174.900 -0.215 0.000 1.275 460 G CA 0.137 45.139 45.100 -0.165 0.000 0.769 460 G HN 0.378 nan 8.290 nan 0.000 0.527 461 R N 0.070 120.494 120.500 -0.127 0.000 2.357 461 R HA 0.404 4.751 4.340 0.013 0.000 0.296 461 R C -0.382 175.903 176.300 -0.025 0.000 1.052 461 R CA -0.516 55.550 56.100 -0.057 0.000 0.988 461 R CB 0.715 31.033 30.300 0.031 0.000 1.025 461 R HN 0.359 nan 8.270 nan 0.000 0.469 462 W N 2.694 124.045 121.300 0.086 0.000 2.218 462 W HA 0.248 4.912 4.660 0.006 0.000 0.326 462 W C 0.214 176.948 176.519 0.358 0.000 1.276 462 W CA -0.252 57.203 57.345 0.183 0.000 1.210 462 W CB 1.007 30.493 29.460 0.044 0.000 1.143 462 W HN 0.268 nan 8.180 nan 0.000 0.563 463 V N 1.101 121.494 119.914 0.799 0.000 3.049 463 V HA 0.481 4.609 4.120 0.013 0.000 0.309 463 V C -0.892 175.294 176.094 0.154 0.000 1.148 463 V CA -1.714 60.867 62.300 0.469 0.000 0.990 463 V CB 1.055 33.003 31.823 0.207 0.000 1.039 463 V HN 0.627 nan 8.190 nan 0.000 0.430 464 C N 3.893 122.924 119.300 -0.448 0.000 2.303 464 C HA 0.665 5.133 4.460 0.013 0.000 0.341 464 C C 1.663 176.440 174.990 -0.355 0.000 1.244 464 C CA 0.483 58.997 59.018 -0.839 0.000 1.765 464 C CB -0.116 26.936 27.740 -1.147 0.000 2.379 464 C HN 1.303 nan 8.230 nan 0.000 0.530 465 V N 2.946 122.727 119.914 -0.221 0.000 3.125 465 V HA 0.313 4.441 4.120 0.013 0.000 0.249 465 V C 0.418 176.508 176.094 -0.007 0.000 1.113 465 V CA 1.090 63.347 62.300 -0.072 0.000 1.106 465 V CB -0.873 30.950 31.823 -0.000 0.000 0.768 465 V HN 0.942 nan 8.190 nan 0.000 0.468 466 H N -0.742 118.226 119.070 -0.170 0.000 3.026 466 H HA 0.709 5.272 4.556 0.012 0.000 0.352 466 H C -1.412 173.848 175.328 -0.114 0.000 1.090 466 H CA 0.002 55.976 56.048 -0.123 0.000 1.268 466 H CB 1.979 31.690 29.762 -0.086 0.000 1.816 466 H HN 0.190 nan 8.280 nan 0.000 0.518 467 V N 5.548 125.057 119.914 -0.675 0.000 2.823 467 V HA 0.517 4.645 4.120 0.013 0.000 0.312 467 V C -1.585 174.243 176.094 -0.443 0.000 1.072 467 V CA -0.410 61.625 62.300 -0.442 0.000 0.937 467 V CB 1.869 33.565 31.823 -0.211 0.000 1.013 467 V HN 1.026 nan 8.190 nan 0.000 0.430 468 H N 5.517 124.427 119.070 -0.268 0.000 2.924 468 H HA 0.572 5.136 4.556 0.012 0.000 0.333 468 H C -0.707 174.587 175.328 -0.056 0.000 0.979 468 H CA -0.873 55.131 56.048 -0.074 0.000 1.326 468 H CB 1.188 30.974 29.762 0.039 0.000 1.600 468 H HN 0.706 nan 8.280 nan 0.000 0.520 469 R N 2.463 123.113 120.500 0.250 0.000 2.711 469 R HA 0.437 4.785 4.340 0.013 0.000 0.284 469 R C -1.172 175.174 176.300 0.077 0.000 0.968 469 R CA -0.573 55.569 56.100 0.069 0.000 0.924 469 R CB 2.110 32.441 30.300 0.053 0.000 1.162 469 R HN 0.754 nan 8.270 nan 0.000 0.465 470 S N 0.424 116.106 115.700 -0.030 0.000 2.570 470 S HA 0.585 5.063 4.470 0.013 0.000 0.270 470 S C -0.844 173.736 174.600 -0.033 0.000 1.149 470 S CA -0.436 57.746 58.200 -0.029 0.000 0.837 470 S CB 1.869 65.016 63.200 -0.090 0.000 1.124 470 S HN 0.752 nan 8.310 nan 0.000 0.465 471 T N 0.000 114.543 114.554 -0.018 0.000 3.816 471 T HA 0.000 4.358 4.350 0.013 0.000 0.228 471 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 471 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 471 T HN 0.000 nan 8.240 nan 0.000 0.658