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 3k9j_1_A DATA FIRST_RESID 448 DATA SEQUENCE PHELTENQKN RRFEVSSSLI LRNHNEPFLD RIVTCDEKWI LYDNXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXPKK VMVTIWWSAA GLIHYSFLNP GETITSEKYA DATA SEQUENCE QEIDEMNQKL QRLQLALVRR KRPILLHDNA RPHVAQPTLQ KLNELGYEVL DATA SEQUENCE PHPPYSPDLL PTNYHVFKHL NNFLQGKRFH NQQDAENAFQ EFVESQSTDF DATA SEQUENCE YWTGINQLIS RWQKCVDCNG SYFD 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 448 P HA 0.000 nan 4.420 nan 0.000 0.216 448 P C 0.000 177.351 177.300 0.085 0.000 1.155 448 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 448 P CB 0.000 31.628 31.700 -0.121 0.000 0.726 449 H N 0.859 119.919 119.070 -0.016 0.000 2.437 449 H HA -0.091 4.462 4.556 -0.005 0.000 0.296 449 H C -0.092 175.248 175.328 0.019 0.000 1.121 449 H CA 2.232 58.281 56.048 0.002 0.000 1.255 449 H CB 0.470 30.223 29.762 -0.015 0.000 1.366 449 H HN 0.399 nan 8.280 nan 0.000 0.512 450 E N -0.512 119.776 120.200 0.148 0.000 2.397 450 E HA 0.203 4.546 4.350 -0.011 0.000 0.293 450 E C -1.101 175.493 176.600 -0.010 0.000 0.930 450 E CA -0.425 56.026 56.400 0.085 0.000 0.793 450 E CB 1.242 31.003 29.700 0.102 0.000 1.259 450 E HN 0.115 nan 8.360 nan 0.000 0.406 451 L N 3.417 124.602 121.223 -0.064 0.000 2.490 451 L HA 0.157 4.491 4.340 -0.011 0.000 0.274 451 L C 1.086 177.901 176.870 -0.090 0.000 1.201 451 L CA 0.298 55.053 54.840 -0.141 0.000 0.869 451 L CB 0.450 42.346 42.059 -0.272 0.000 1.123 451 L HN 0.654 nan 8.230 nan 0.000 0.484 452 T N -1.613 112.893 114.554 -0.080 0.000 2.754 452 T HA 0.060 4.403 4.350 -0.011 0.000 0.286 452 T C 0.990 175.664 174.700 -0.044 0.000 0.997 452 T CA -0.435 61.635 62.100 -0.050 0.000 0.982 452 T CB 1.141 69.987 68.868 -0.037 0.000 1.027 452 T HN 0.767 nan 8.240 nan 0.000 0.529 453 E N 0.707 120.887 120.200 -0.034 0.000 2.058 453 E HA -0.313 4.030 4.350 -0.011 0.000 0.194 453 E C 1.952 178.536 176.600 -0.026 0.000 0.997 453 E CA 1.832 58.212 56.400 -0.033 0.000 0.801 453 E CB -0.319 29.362 29.700 -0.030 0.000 0.746 453 E HN 0.764 nan 8.360 nan 0.000 0.450 454 N N 0.071 118.763 118.700 -0.014 0.000 2.104 454 N HA -0.204 4.529 4.740 -0.011 0.000 0.190 454 N C 1.922 177.439 175.510 0.013 0.000 1.024 454 N CA 1.871 54.921 53.050 0.000 0.000 0.853 454 N CB -0.015 38.478 38.487 0.010 0.000 1.008 454 N HN 0.260 nan 8.380 nan 0.000 0.424 455 Q N -0.258 119.550 119.800 0.013 0.000 2.119 455 Q HA -0.078 4.256 4.340 -0.011 0.000 0.201 455 Q C 1.866 177.869 176.000 0.006 0.000 0.972 455 Q CA 1.130 56.954 55.803 0.034 0.000 0.847 455 Q CB 0.011 28.771 28.738 0.038 0.000 0.903 455 Q HN 0.397 nan 8.270 nan 0.000 0.433 456 K N 0.594 120.979 120.400 -0.026 0.000 2.057 456 K HA -0.108 4.206 4.320 -0.011 0.000 0.206 456 K C 1.701 178.328 176.600 0.044 0.000 1.050 456 K CA 1.280 57.555 56.287 -0.019 0.000 0.935 456 K CB -0.135 32.339 32.500 -0.042 0.000 0.715 456 K HN 0.259 nan 8.250 nan 0.000 0.439 457 N N 0.333 119.046 118.700 0.021 0.000 2.104 457 N HA -0.159 4.574 4.740 -0.011 0.000 0.190 457 N C 1.920 177.486 175.510 0.093 0.000 1.024 457 N CA 0.675 53.747 53.050 0.037 0.000 0.853 457 N CB 0.025 38.509 38.487 -0.005 0.000 1.008 457 N HN -0.024 nan 8.380 nan 0.000 0.424 458 R N 1.475 122.012 120.500 0.061 0.000 2.075 458 R HA 0.076 4.410 4.340 -0.011 0.000 0.232 458 R C 1.966 178.299 176.300 0.054 0.000 1.126 458 R CA 1.188 57.318 56.100 0.051 0.000 0.963 458 R CB -0.237 30.083 30.300 0.033 0.000 0.858 458 R HN 0.207 nan 8.270 nan 0.000 0.435 459 R N -1.324 119.214 120.500 0.064 0.000 2.073 459 R HA -0.120 4.213 4.340 -0.011 0.000 0.234 459 R C 2.179 178.542 176.300 0.105 0.000 1.134 459 R CA 1.760 57.901 56.100 0.069 0.000 0.952 459 R CB -0.555 29.788 30.300 0.072 0.000 0.850 459 R HN 0.208 nan 8.270 nan 0.000 0.433 460 F N 1.908 121.863 119.950 0.008 0.000 2.095 460 F HA -0.246 4.275 4.527 -0.010 0.000 0.298 460 F C 2.492 178.285 175.800 -0.011 0.000 1.104 460 F CA 1.856 59.862 58.000 0.010 0.000 1.232 460 F CB -0.141 38.862 39.000 0.004 0.000 0.987 460 F HN 0.047 nan 8.300 nan 0.000 0.475 461 E N -0.090 120.264 120.200 0.256 0.000 2.049 461 E HA -0.230 4.114 4.350 -0.011 0.000 0.198 461 E C 2.164 178.742 176.600 -0.038 0.000 1.007 461 E CA 2.183 58.657 56.400 0.124 0.000 0.809 461 E CB -0.331 29.430 29.700 0.102 0.000 0.749 461 E HN 0.322 nan 8.360 nan 0.000 0.450 462 V N 0.551 120.433 119.914 -0.054 0.000 2.307 462 V HA -0.230 3.883 4.120 -0.011 0.000 0.245 462 V C 2.484 178.428 176.094 -0.250 0.000 1.045 462 V CA 1.876 64.102 62.300 -0.124 0.000 1.024 462 V CB -0.541 31.230 31.823 -0.087 0.000 0.651 462 V HN 0.252 nan 8.190 nan 0.000 0.449 463 S N -0.072 115.493 115.700 -0.224 0.000 2.359 463 S HA -0.257 4.206 4.470 -0.011 0.000 0.224 463 S C 2.260 176.649 174.600 -0.351 0.000 1.035 463 S CA 1.952 59.970 58.200 -0.303 0.000 1.018 463 S CB -0.472 62.688 63.200 -0.067 0.000 0.876 463 S HN 0.636 nan 8.310 nan 0.000 0.448 464 S N 1.026 116.514 115.700 -0.353 0.000 2.356 464 S HA -0.097 4.367 4.470 -0.011 0.000 0.223 464 S C 2.056 176.522 174.600 -0.223 0.000 1.032 464 S CA 1.703 59.708 58.200 -0.325 0.000 1.005 464 S CB -0.457 62.504 63.200 -0.398 0.000 0.867 464 S HN 0.445 nan 8.310 nan 0.000 0.449 465 S N 1.328 116.903 115.700 -0.208 0.000 2.383 465 S HA 0.102 4.566 4.470 -0.011 0.000 0.227 465 S C 1.779 176.254 174.600 -0.208 0.000 1.026 465 S CA 1.195 59.299 58.200 -0.160 0.000 0.981 465 S CB -0.443 62.681 63.200 -0.126 0.000 0.818 465 S HN 0.475 nan 8.310 nan 0.000 0.472 466 L N 0.942 121.925 121.223 -0.399 0.000 2.046 466 L HA -0.097 4.237 4.340 -0.011 0.000 0.208 466 L C 2.168 178.797 176.870 -0.401 0.000 1.077 466 L CA 1.108 55.596 54.840 -0.588 0.000 0.747 466 L CB -0.632 40.549 42.059 -1.463 0.000 0.896 466 L HN 0.298 nan 8.230 nan 0.000 0.432 467 I N -0.195 120.204 120.570 -0.286 0.000 2.163 467 I HA -0.340 3.824 4.170 -0.011 0.000 0.243 467 I C 2.460 178.607 176.117 0.051 0.000 1.085 467 I CA 1.533 62.858 61.300 0.042 0.000 1.347 467 I CB -0.289 37.735 38.000 0.039 0.000 1.044 467 I HN 0.209 nan 8.210 nan 0.000 0.408 468 L N 0.124 121.344 121.223 -0.005 0.000 2.056 468 L HA -0.202 4.131 4.340 -0.011 0.000 0.207 468 L C 2.788 179.723 176.870 0.108 0.000 1.078 468 L CA 1.293 56.158 54.840 0.041 0.000 0.749 468 L CB -0.564 41.492 42.059 -0.004 0.000 0.901 468 L HN 0.212 nan 8.230 nan 0.000 0.433 469 R N 0.439 120.994 120.500 0.090 0.000 2.073 469 R HA -0.216 4.118 4.340 -0.011 0.000 0.234 469 R C 2.184 178.645 176.300 0.269 0.000 1.134 469 R CA 1.980 58.175 56.100 0.158 0.000 0.952 469 R CB -0.380 30.002 30.300 0.138 0.000 0.850 469 R HN 0.415 nan 8.270 nan 0.000 0.433 470 N N -0.264 118.607 118.700 0.284 0.000 2.244 470 N HA -0.229 4.505 4.740 -0.011 0.000 0.183 470 N C 1.866 177.420 175.510 0.072 0.000 1.016 470 N CA 0.979 54.074 53.050 0.076 0.000 0.866 470 N CB -0.179 38.220 38.487 -0.147 0.000 0.980 470 N HN 0.449 nan 8.380 nan 0.000 0.430 471 H N 0.486 119.573 119.070 0.030 0.000 2.321 471 H HA -0.107 4.443 4.556 -0.010 0.000 0.300 471 H C 1.659 177.001 175.328 0.022 0.000 1.087 471 H CA 1.724 57.781 56.048 0.015 0.000 1.319 471 H CB 0.065 29.835 29.762 0.014 0.000 1.379 471 H HN 0.298 nan 8.280 nan 0.000 0.501 472 N N 0.445 119.168 118.700 0.038 0.000 2.207 472 N HA -0.120 4.613 4.740 -0.011 0.000 0.182 472 N C -0.329 175.172 175.510 -0.015 0.000 1.020 472 N CA 1.216 54.257 53.050 -0.016 0.000 0.858 472 N CB 0.336 38.863 38.487 0.066 0.000 0.991 472 N HN 0.574 nan 8.380 nan 0.000 0.427 473 E N -0.361 119.871 120.200 0.054 0.000 2.761 473 E HA 0.326 4.669 4.350 -0.011 0.000 0.266 473 E C -2.720 173.961 176.600 0.136 0.000 1.097 473 E CA -2.033 54.411 56.400 0.073 0.000 0.773 473 E CB 1.402 31.150 29.700 0.080 0.000 1.453 473 E HN 0.088 nan 8.360 nan 0.000 0.388 474 P HA -0.103 nan 4.420 nan 0.000 0.261 474 P C -0.595 176.749 177.300 0.073 0.000 1.173 474 P CA 0.364 63.454 63.100 -0.017 0.000 0.760 474 P CB 0.004 31.682 31.700 -0.038 0.000 0.783 475 F N 0.932 120.909 119.950 0.044 0.000 2.856 475 F HA 0.322 4.842 4.527 -0.011 0.000 0.338 475 F C 1.049 176.875 175.800 0.044 0.000 1.100 475 F CA -0.262 57.760 58.000 0.037 0.000 1.150 475 F CB -0.633 38.387 39.000 0.034 0.000 1.101 475 F HN -0.016 nan 8.300 nan 0.000 0.548 476 L N 1.754 122.842 121.223 -0.225 0.000 2.079 476 L HA -0.200 4.133 4.340 -0.011 0.000 0.210 476 L C 2.015 178.885 176.870 0.001 0.000 1.081 476 L CA 2.056 56.812 54.840 -0.139 0.000 0.752 476 L CB -0.609 41.312 42.059 -0.231 0.000 0.896 476 L HN 0.326 nan 8.230 nan 0.000 0.433 477 D N -0.489 119.924 120.400 0.023 0.000 2.363 477 D HA -0.145 4.488 4.640 -0.011 0.000 0.226 477 D C 1.763 178.107 176.300 0.074 0.000 1.020 477 D CA 0.589 54.627 54.000 0.064 0.000 0.892 477 D CB -0.121 40.729 40.800 0.083 0.000 0.900 477 D HN 0.266 nan 8.370 nan 0.000 0.531 478 R N -0.301 120.257 120.500 0.097 0.000 2.334 478 R HA 0.338 4.672 4.340 -0.011 0.000 0.212 478 R C 0.493 176.835 176.300 0.071 0.000 0.897 478 R CA -0.306 55.840 56.100 0.077 0.000 1.056 478 R CB 0.584 30.935 30.300 0.086 0.000 1.046 478 R HN 0.190 nan 8.270 nan 0.000 0.513 479 I N 1.655 122.280 120.570 0.092 0.000 2.556 479 I HA 0.018 4.181 4.170 -0.011 0.000 0.284 479 I C -0.149 175.953 176.117 -0.025 0.000 1.114 479 I CA -0.023 61.312 61.300 0.058 0.000 1.418 479 I CB 1.158 39.198 38.000 0.067 0.000 1.394 479 I HN -0.229 nan 8.210 nan 0.000 0.552 480 V N 5.620 125.521 119.914 -0.022 0.000 2.495 480 V HA 0.459 4.572 4.120 -0.011 0.000 0.298 480 V C 0.019 176.009 176.094 -0.173 0.000 1.031 480 V CA -0.331 61.939 62.300 -0.051 0.000 0.871 480 V CB 1.858 33.762 31.823 0.135 0.000 0.988 480 V HN 0.789 nan 8.190 nan 0.000 0.432 481 T N 3.544 117.837 114.554 -0.434 0.000 2.901 481 T HA 0.788 5.132 4.350 -0.011 0.000 0.293 481 T C -0.877 173.478 174.700 -0.575 0.000 1.084 481 T CA -0.197 61.585 62.100 -0.530 0.000 1.008 481 T CB 1.435 69.887 68.868 -0.693 0.000 1.170 481 T HN 1.169 nan 8.240 nan 0.000 0.509 482 C N 1.496 120.514 119.300 -0.470 0.000 3.306 482 C HA 0.959 5.413 4.460 -0.011 0.000 0.335 482 C C -1.793 173.003 174.990 -0.323 0.000 1.382 482 C CA -0.741 57.951 59.018 -0.543 0.000 1.254 482 C CB 1.140 28.045 27.740 -1.392 0.000 1.555 482 C HN 0.951 nan 8.230 nan 0.000 0.463 483 D N -0.624 119.636 120.400 -0.234 0.000 2.755 483 D HA 0.559 5.193 4.640 -0.011 0.000 0.277 483 D C -1.643 174.750 176.300 0.155 0.000 1.261 483 D CA -0.052 53.955 54.000 0.011 0.000 0.759 483 D CB 1.893 42.722 40.800 0.048 0.000 1.279 483 D HN 0.792 nan 8.370 nan 0.000 0.420 484 E N 0.467 120.783 120.200 0.192 0.000 2.207 484 E HA 0.650 4.994 4.350 -0.011 0.000 0.270 484 E C -0.776 175.804 176.600 -0.034 0.000 0.927 484 E CA -0.755 55.681 56.400 0.059 0.000 0.799 484 E CB 2.151 31.801 29.700 -0.082 0.000 1.172 484 E HN 0.259 nan 8.360 nan 0.000 0.404 485 K N 1.648 121.879 120.400 -0.282 0.000 2.523 485 K HA 0.334 4.647 4.320 -0.011 0.000 0.257 485 K C -1.389 174.995 176.600 -0.360 0.000 0.932 485 K CA -0.754 55.256 56.287 -0.463 0.000 0.812 485 K CB 1.088 32.962 32.500 -1.044 0.000 1.326 485 K HN 0.500 nan 8.250 nan 0.000 0.433 486 W N 4.659 125.875 121.300 -0.140 0.000 2.266 486 W HA 0.342 4.995 4.660 -0.012 0.000 0.317 486 W C 0.114 176.602 176.519 -0.052 0.000 1.310 486 W CA -0.579 56.730 57.345 -0.060 0.000 1.207 486 W CB 0.585 30.026 29.460 -0.031 0.000 1.199 486 W HN 0.264 nan 8.180 nan 0.000 0.544 487 I N 5.394 126.137 120.570 0.290 0.000 2.328 487 I HA 0.196 4.359 4.170 -0.011 0.000 0.287 487 I C -0.117 176.185 176.117 0.308 0.000 1.012 487 I CA -0.776 60.659 61.300 0.225 0.000 1.195 487 I CB 0.401 38.506 38.000 0.175 0.000 1.350 487 I HN 0.114 nan 8.210 nan 0.000 0.464 488 L N 5.980 127.368 121.223 0.275 0.000 2.397 488 L HA 0.151 4.484 4.340 -0.011 0.000 0.271 488 L C 0.772 177.938 176.870 0.493 0.000 1.148 488 L CA -0.382 54.636 54.840 0.297 0.000 0.825 488 L CB 0.417 42.580 42.059 0.174 0.000 1.117 488 L HN 0.516 nan 8.230 nan 0.000 0.456 489 Y N 0.069 120.485 120.300 0.193 0.000 2.145 489 Y HA -0.151 4.393 4.550 -0.011 0.000 0.286 489 Y C 1.134 177.185 175.900 0.252 0.000 1.145 489 Y CA 0.448 58.721 58.100 0.288 0.000 1.148 489 Y CB -0.300 38.264 38.460 0.172 0.000 0.981 489 Y HN 0.589 nan 8.280 nan 0.000 0.507 490 D N 0.334 120.903 120.400 0.282 0.000 2.349 490 D HA 0.302 4.936 4.640 -0.011 0.000 0.232 490 D C -0.954 175.390 176.300 0.074 0.000 1.071 490 D CA -0.403 53.659 54.000 0.104 0.000 0.832 490 D CB 0.234 41.076 40.800 0.070 0.000 1.086 490 D HN 0.339 nan 8.370 nan 0.000 0.504 516 K N -0.615 119.437 120.400 -0.581 0.000 3.500 516 K HA -0.097 4.216 4.320 -0.011 0.000 0.313 516 K C -0.146 176.002 176.600 -0.753 0.000 1.338 516 K CA 1.249 56.971 56.287 -0.943 0.000 0.963 516 K CB -2.066 30.175 32.500 -0.431 0.000 1.267 516 K HN 0.643 nan 8.250 nan 0.000 0.448 517 K N 0.139 120.276 120.400 -0.439 0.000 2.501 517 K HA 0.581 4.895 4.320 -0.011 0.000 0.252 517 K C -1.163 175.611 176.600 0.290 0.000 0.934 517 K CA -0.749 55.518 56.287 -0.033 0.000 0.797 517 K CB 3.249 35.598 32.500 -0.252 0.000 1.270 517 K HN -0.050 nan 8.250 nan 0.000 0.431 518 V N 4.246 124.464 119.914 0.507 0.000 2.588 518 V HA 0.476 4.590 4.120 -0.011 0.000 0.304 518 V C -0.845 175.504 176.094 0.425 0.000 1.042 518 V CA -0.849 61.742 62.300 0.484 0.000 0.877 518 V CB 1.723 33.788 31.823 0.402 0.000 0.996 518 V HN 0.863 nan 8.190 nan 0.000 0.425 519 M N 7.109 126.826 119.600 0.196 0.000 2.146 519 M HA 0.577 5.051 4.480 -0.011 0.000 0.357 519 M C -1.219 174.969 176.300 -0.187 0.000 1.261 519 M CA -0.093 55.070 55.300 -0.228 0.000 1.106 519 M CB 1.426 33.607 32.600 -0.698 0.000 1.612 519 M HN 0.632 nan 8.290 nan 0.000 0.470 520 V N 5.448 125.146 119.914 -0.360 0.000 2.483 520 V HA 0.713 4.827 4.120 -0.011 0.000 0.295 520 V C -0.356 175.527 176.094 -0.351 0.000 1.035 520 V CA -0.164 61.735 62.300 -0.668 0.000 0.896 520 V CB 2.151 33.214 31.823 -1.266 0.000 0.986 520 V HN 0.978 nan 8.190 nan 0.000 0.447 521 T N 5.537 119.960 114.554 -0.218 0.000 2.829 521 T HA 0.694 5.038 4.350 -0.011 0.000 0.280 521 T C -0.730 174.034 174.700 0.106 0.000 0.999 521 T CA -0.538 61.570 62.100 0.013 0.000 0.983 521 T CB 1.380 70.362 68.868 0.190 0.000 0.968 521 T HN 0.772 nan 8.240 nan 0.000 0.446 522 I N 2.977 123.605 120.570 0.097 0.000 2.582 522 I HA 0.724 4.888 4.170 -0.011 0.000 0.292 522 I C -2.002 174.202 176.117 0.144 0.000 1.066 522 I CA -1.217 60.251 61.300 0.280 0.000 1.053 522 I CB 1.587 39.805 38.000 0.363 0.000 1.241 522 I HN 0.796 nan 8.210 nan 0.000 0.421 523 W N 8.219 129.721 121.300 0.337 0.000 2.839 523 W HA 0.614 5.268 4.660 -0.010 0.000 0.334 523 W C -1.193 175.516 176.519 0.318 0.000 1.064 523 W CA -0.253 57.240 57.345 0.246 0.000 1.236 523 W CB 1.295 30.844 29.460 0.149 0.000 1.405 523 W HN 0.467 nan 8.180 nan 0.000 0.478 524 W N 1.161 122.547 121.300 0.145 0.000 3.005 524 W HA 0.738 5.391 4.660 -0.011 0.000 0.343 524 W C -1.107 175.423 176.519 0.018 0.000 1.243 524 W CA -1.275 56.068 57.345 -0.003 0.000 1.186 524 W CB 0.586 29.937 29.460 -0.181 0.000 1.453 524 W HN 0.469 nan 8.180 nan 0.000 0.575 525 S N -0.464 115.343 115.700 0.177 0.000 2.732 525 S HA 0.684 5.148 4.470 -0.011 0.000 0.293 525 S C 0.656 175.426 174.600 0.283 0.000 1.159 525 S CA -0.079 58.162 58.200 0.068 0.000 0.847 525 S CB 1.453 64.693 63.200 0.067 0.000 1.169 525 S HN 1.267 nan 8.310 nan 0.000 0.501 526 A N 0.470 123.422 122.820 0.221 0.000 2.024 526 A HA 0.165 4.479 4.320 -0.011 0.000 0.220 526 A C 2.213 180.029 177.584 0.387 0.000 1.164 526 A CA 2.046 54.286 52.037 0.339 0.000 0.643 526 A CB -1.595 17.552 19.000 0.245 0.000 0.806 526 A HN 1.406 nan 8.150 nan 0.000 0.451 527 A N -1.630 121.345 122.820 0.258 0.000 1.929 527 A HA 0.436 4.749 4.320 -0.011 0.000 0.216 527 A C 1.431 179.130 177.584 0.191 0.000 1.176 527 A CA 1.849 54.004 52.037 0.196 0.000 0.628 527 A CB -0.575 18.500 19.000 0.125 0.000 0.816 527 A HN 1.841 nan 8.150 nan 0.000 0.444 528 G N -2.469 106.429 108.800 0.163 0.000 2.352 528 G HA2 0.313 4.267 3.960 -0.011 0.000 0.283 528 G HA3 0.313 4.267 3.960 -0.011 0.000 0.283 528 G C -0.988 173.760 174.900 -0.253 0.000 1.308 528 G CA -0.443 44.663 45.100 0.009 0.000 0.892 528 G HN 0.486 nan 8.290 nan 0.000 0.504 529 L N 0.758 121.708 121.223 -0.454 0.000 2.490 529 L HA 0.373 4.707 4.340 -0.011 0.000 0.274 529 L C 0.945 177.842 176.870 0.044 0.000 1.201 529 L CA -0.072 54.624 54.840 -0.240 0.000 0.869 529 L CB 0.493 42.499 42.059 -0.089 0.000 1.123 529 L HN 0.580 nan 8.230 nan 0.000 0.484 530 I N 3.201 123.875 120.570 0.173 0.000 3.194 530 I HA 0.106 4.270 4.170 -0.011 0.000 0.271 530 I C 0.456 176.720 176.117 0.246 0.000 1.150 530 I CA 0.006 61.417 61.300 0.185 0.000 1.440 530 I CB 0.253 38.372 38.000 0.198 0.000 1.276 530 I HN 0.583 nan 8.210 nan 0.000 0.457 531 H N 0.168 119.365 119.070 0.211 0.000 3.112 531 H HA 0.331 4.880 4.556 -0.011 0.000 0.347 531 H C -1.967 173.589 175.328 0.380 0.000 1.188 531 H CA -0.584 55.549 56.048 0.141 0.000 1.240 531 H CB 2.197 31.919 29.762 -0.067 0.000 1.920 531 H HN 0.051 nan 8.280 nan 0.000 0.535 532 Y N 1.279 121.318 120.300 -0.434 0.000 2.597 532 Y HA 0.604 5.148 4.550 -0.011 0.000 0.340 532 Y C -1.658 173.923 175.900 -0.531 0.000 1.097 532 Y CA -0.582 57.319 58.100 -0.331 0.000 1.037 532 Y CB 1.713 40.182 38.460 0.015 0.000 1.305 532 Y HN 0.658 nan 8.280 nan 0.000 0.463 533 S N 1.402 116.954 115.700 -0.246 0.000 2.547 533 S HA 0.726 5.190 4.470 -0.011 0.000 0.270 533 S C -1.886 172.592 174.600 -0.202 0.000 1.150 533 S CA -0.821 57.282 58.200 -0.162 0.000 0.850 533 S CB 1.153 64.312 63.200 -0.068 0.000 1.118 533 S HN 0.588 nan 8.310 nan 0.000 0.461 534 F N 1.280 121.238 119.950 0.014 0.000 2.422 534 F HA 0.645 5.166 4.527 -0.011 0.000 0.333 534 F C 0.212 176.027 175.800 0.025 0.000 1.095 534 F CA -0.875 57.122 58.000 -0.005 0.000 1.038 534 F CB 0.923 39.918 39.000 -0.007 0.000 1.156 534 F HN 0.450 nan 8.300 nan 0.000 0.483 535 L N 2.097 123.427 121.223 0.178 0.000 2.479 535 L HA 0.259 4.593 4.340 -0.011 0.000 0.249 535 L C 0.200 177.175 176.870 0.174 0.000 1.178 535 L CA -0.512 54.413 54.840 0.141 0.000 0.811 535 L CB 0.145 42.255 42.059 0.085 0.000 1.187 535 L HN 0.459 nan 8.230 nan 0.000 0.480 536 N N 0.765 119.550 118.700 0.142 0.000 2.492 536 N HA 0.149 4.883 4.740 -0.011 0.000 0.262 536 N C -2.390 173.221 175.510 0.169 0.000 1.202 536 N CA -1.247 51.886 53.050 0.138 0.000 0.926 536 N CB -0.046 38.505 38.487 0.106 0.000 1.078 536 N HN 0.284 nan 8.380 nan 0.000 0.454 537 P HA -0.042 nan 4.420 nan 0.000 0.261 537 P C 0.942 178.344 177.300 0.170 0.000 1.165 537 P CA 0.968 64.183 63.100 0.192 0.000 0.759 537 P CB 0.222 32.013 31.700 0.152 0.000 0.772 538 G N 1.432 110.372 108.800 0.233 0.000 2.245 538 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.264 538 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.264 538 G C 0.281 175.372 174.900 0.318 0.000 0.985 538 G CA 0.260 45.468 45.100 0.181 0.000 0.625 538 G HN 0.625 nan 8.290 nan 0.000 0.536 539 E N 0.954 121.336 120.200 0.303 0.000 2.313 539 E HA 0.630 4.974 4.350 -0.011 0.000 0.276 539 E C 0.413 177.152 176.600 0.232 0.000 1.031 539 E CA 0.339 56.878 56.400 0.231 0.000 0.857 539 E CB 0.830 30.619 29.700 0.148 0.000 1.040 539 E HN 0.163 nan 8.360 nan 0.000 0.408 540 T N 3.616 118.279 114.554 0.182 0.000 2.945 540 T HA 0.445 4.789 4.350 -0.011 0.000 0.286 540 T C -0.063 174.654 174.700 0.029 0.000 1.025 540 T CA -0.773 61.367 62.100 0.068 0.000 1.039 540 T CB 0.379 69.337 68.868 0.149 0.000 1.068 540 T HN 0.537 nan 8.240 nan 0.000 0.497 541 I N 2.877 123.436 120.570 -0.018 0.000 2.529 541 I HA 0.336 4.500 4.170 -0.011 0.000 0.284 541 I C 0.587 176.732 176.117 0.047 0.000 1.082 541 I CA 0.129 61.454 61.300 0.041 0.000 1.406 541 I CB 1.227 39.274 38.000 0.078 0.000 1.405 541 I HN 0.544 nan 8.210 nan 0.000 0.548 542 T N 3.487 118.090 114.554 0.081 0.000 2.948 542 T HA 0.148 4.492 4.350 -0.011 0.000 0.285 542 T C 0.939 175.706 174.700 0.112 0.000 1.019 542 T CA -0.185 61.959 62.100 0.073 0.000 1.013 542 T CB 1.872 70.781 68.868 0.068 0.000 1.117 542 T HN 0.737 nan 8.240 nan 0.000 0.533 543 S N 0.533 116.288 115.700 0.093 0.000 2.368 543 S HA -0.087 4.377 4.470 -0.011 0.000 0.224 543 S C 1.688 176.380 174.600 0.154 0.000 1.029 543 S CA 1.812 60.092 58.200 0.134 0.000 0.988 543 S CB -0.453 62.803 63.200 0.093 0.000 0.838 543 S HN 0.728 nan 8.310 nan 0.000 0.462 544 E N 0.949 121.211 120.200 0.103 0.000 2.160 544 E HA -0.123 4.221 4.350 -0.011 0.000 0.195 544 E C 1.986 178.640 176.600 0.089 0.000 0.991 544 E CA 1.159 57.608 56.400 0.081 0.000 0.810 544 E CB -0.109 29.625 29.700 0.057 0.000 0.742 544 E HN 0.343 nan 8.360 nan 0.000 0.466 545 K N -0.726 119.746 120.400 0.119 0.000 2.137 545 K HA -0.069 4.245 4.320 -0.011 0.000 0.202 545 K C 1.833 178.537 176.600 0.173 0.000 1.052 545 K CA 0.748 57.107 56.287 0.121 0.000 0.961 545 K CB -0.518 32.056 32.500 0.123 0.000 0.741 545 K HN 0.130 nan 8.250 nan 0.000 0.452 546 Y N 0.786 121.141 120.300 0.093 0.000 2.165 546 Y HA -0.137 4.407 4.550 -0.010 0.000 0.286 546 Y C 1.986 177.925 175.900 0.066 0.000 1.155 546 Y CA 1.833 60.017 58.100 0.141 0.000 1.164 546 Y CB -0.684 37.882 38.460 0.176 0.000 0.978 546 Y HN 0.141 nan 8.280 nan 0.000 0.513 547 A N -0.116 122.773 122.820 0.114 0.000 1.908 547 A HA -0.277 4.037 4.320 -0.011 0.000 0.218 547 A C 2.161 179.679 177.584 -0.111 0.000 1.181 547 A CA 2.013 54.036 52.037 -0.023 0.000 0.627 547 A CB -0.760 18.255 19.000 0.024 0.000 0.818 547 A HN 0.650 nan 8.150 nan 0.000 0.445 548 Q N -0.840 118.922 119.800 -0.062 0.000 2.050 548 Q HA -0.178 4.156 4.340 -0.011 0.000 0.202 548 Q C 2.023 177.908 176.000 -0.192 0.000 0.980 548 Q CA 1.445 57.190 55.803 -0.097 0.000 0.840 548 Q CB -0.164 28.553 28.738 -0.035 0.000 0.898 548 Q HN 0.655 nan 8.270 nan 0.000 0.424 549 E N 0.542 120.629 120.200 -0.188 0.000 2.110 549 E HA -0.164 4.180 4.350 -0.011 0.000 0.193 549 E C 2.035 178.192 176.600 -0.738 0.000 0.988 549 E CA 0.810 57.017 56.400 -0.322 0.000 0.804 549 E CB -0.180 29.480 29.700 -0.067 0.000 0.745 549 E HN 0.439 nan 8.360 nan 0.000 0.458 550 I N 1.506 121.636 120.570 -0.734 0.000 2.163 550 I HA -0.264 3.899 4.170 -0.011 0.000 0.243 550 I C 2.315 178.047 176.117 -0.641 0.000 1.085 550 I CA 1.180 61.951 61.300 -0.881 0.000 1.347 550 I CB -0.225 37.395 38.000 -0.633 0.000 1.044 550 I HN -0.013 nan 8.210 nan 0.000 0.408 551 D N 0.720 120.861 120.400 -0.433 0.000 2.123 551 D HA -0.186 4.448 4.640 -0.011 0.000 0.196 551 D C 2.117 178.203 176.300 -0.356 0.000 0.992 551 D CA 1.342 55.154 54.000 -0.314 0.000 0.833 551 D CB 0.023 40.696 40.800 -0.212 0.000 0.954 551 D HN 0.425 nan 8.370 nan 0.000 0.455 552 E N -0.046 119.880 120.200 -0.457 0.000 2.072 552 E HA -0.146 4.197 4.350 -0.011 0.000 0.191 552 E C 2.118 178.319 176.600 -0.664 0.000 0.985 552 E CA 0.380 56.467 56.400 -0.522 0.000 0.801 552 E CB -0.156 29.170 29.700 -0.623 0.000 0.750 552 E HN 0.232 nan 8.360 nan 0.000 0.452 553 M N 1.791 120.856 119.600 -0.892 0.000 2.080 553 M HA -0.203 4.270 4.480 -0.011 0.000 0.260 553 M C 1.877 177.946 176.300 -0.386 0.000 1.068 553 M CA 1.758 56.610 55.300 -0.746 0.000 1.109 553 M CB -0.624 31.342 32.600 -1.057 0.000 1.342 553 M HN -0.029 nan 8.290 nan 0.000 0.405 554 N N 0.044 118.535 118.700 -0.348 0.000 2.166 554 N HA -0.179 4.555 4.740 -0.011 0.000 0.186 554 N C 1.684 177.129 175.510 -0.108 0.000 1.019 554 N CA 1.494 54.464 53.050 -0.134 0.000 0.856 554 N CB -0.070 38.369 38.487 -0.080 0.000 0.993 554 N HN 0.381 nan 8.380 nan 0.000 0.426 555 Q N 0.575 120.280 119.800 -0.158 0.000 2.084 555 Q HA -0.116 4.218 4.340 -0.011 0.000 0.202 555 Q C 1.820 177.761 176.000 -0.098 0.000 0.978 555 Q CA 1.256 56.988 55.803 -0.118 0.000 0.844 555 Q CB -0.238 28.419 28.738 -0.134 0.000 0.898 555 Q HN 0.517 nan 8.270 nan 0.000 0.426 556 K N 0.270 120.594 120.400 -0.127 0.000 2.097 556 K HA -0.128 4.185 4.320 -0.011 0.000 0.206 556 K C 2.136 178.715 176.600 -0.035 0.000 1.049 556 K CA 0.705 56.948 56.287 -0.073 0.000 0.933 556 K CB -0.203 32.255 32.500 -0.069 0.000 0.717 556 K HN 0.039 nan 8.250 nan 0.000 0.442 557 L N 1.982 123.183 121.223 -0.037 0.000 2.017 557 L HA -0.201 4.132 4.340 -0.011 0.000 0.208 557 L C 2.140 179.005 176.870 -0.008 0.000 1.073 557 L CA 1.699 56.539 54.840 -0.001 0.000 0.745 557 L CB -0.433 41.641 42.059 0.024 0.000 0.894 557 L HN 0.162 nan 8.230 nan 0.000 0.432 558 Q N -0.754 119.033 119.800 -0.022 0.000 2.096 558 Q HA -0.243 4.091 4.340 -0.011 0.000 0.204 558 Q C 2.327 178.316 176.000 -0.019 0.000 0.982 558 Q CA 1.914 57.703 55.803 -0.024 0.000 0.850 558 Q CB -0.273 28.446 28.738 -0.031 0.000 0.901 558 Q HN 0.524 nan 8.270 nan 0.000 0.422 559 R N 0.302 120.790 120.500 -0.021 0.000 2.096 559 R HA -0.099 4.235 4.340 -0.011 0.000 0.235 559 R C 2.315 178.613 176.300 -0.005 0.000 1.127 559 R CA 0.985 57.076 56.100 -0.014 0.000 0.968 559 R CB -0.281 30.009 30.300 -0.016 0.000 0.861 559 R HN 0.283 nan 8.270 nan 0.000 0.440 560 L N 0.610 121.833 121.223 0.001 0.000 2.093 560 L HA -0.172 4.161 4.340 -0.011 0.000 0.208 560 L C 2.021 178.896 176.870 0.008 0.000 1.085 560 L CA 1.282 56.129 54.840 0.011 0.000 0.755 560 L CB -0.332 41.740 42.059 0.023 0.000 0.904 560 L HN 0.235 nan 8.230 nan 0.000 0.435 561 Q N -0.386 119.415 119.800 0.003 0.000 2.444 561 Q HA -0.078 4.256 4.340 -0.011 0.000 0.206 561 Q C 1.978 177.976 176.000 -0.004 0.000 0.948 561 Q CA 0.105 55.908 55.803 -0.000 0.000 0.946 561 Q CB 0.072 28.806 28.738 -0.008 0.000 1.027 561 Q HN 0.311 nan 8.270 nan 0.000 0.513 562 L N 0.914 122.134 121.223 -0.005 0.000 2.089 562 L HA -0.204 4.129 4.340 -0.011 0.000 0.213 562 L C 1.860 178.726 176.870 -0.006 0.000 1.079 562 L CA 2.107 56.943 54.840 -0.007 0.000 0.758 562 L CB -0.435 41.620 42.059 -0.007 0.000 0.891 562 L HN 0.213 nan 8.230 nan 0.000 0.433 563 A N -2.141 120.677 122.820 -0.003 0.000 2.387 563 A HA 0.308 4.622 4.320 -0.011 0.000 0.234 563 A C 0.385 177.968 177.584 -0.002 0.000 1.253 563 A CA -0.411 51.624 52.037 -0.003 0.000 0.894 563 A CB -0.310 18.689 19.000 -0.002 0.000 0.963 563 A HN 0.162 nan 8.150 nan 0.000 0.508 564 L N 0.349 121.572 121.223 -0.001 0.000 2.416 564 L HA 0.090 4.424 4.340 -0.011 0.000 0.272 564 L C 1.693 178.562 176.870 -0.002 0.000 1.161 564 L CA 0.448 55.288 54.840 0.000 0.000 0.845 564 L CB 1.140 43.201 42.059 0.002 0.000 1.119 564 L HN 0.281 nan 8.230 nan 0.000 0.464 565 V N 0.807 120.721 119.914 -0.001 0.000 3.217 565 V HA 0.119 4.233 4.120 -0.011 0.000 0.264 565 V C 0.751 176.844 176.094 -0.003 0.000 1.135 565 V CA 0.468 62.767 62.300 -0.002 0.000 1.142 565 V CB -0.716 31.106 31.823 -0.002 0.000 0.754 565 V HN 0.843 nan 8.190 nan 0.000 0.484 566 R N 0.440 120.939 120.500 -0.002 0.000 2.542 566 R HA 0.664 4.998 4.340 -0.011 0.000 0.284 566 R C -0.886 175.412 176.300 -0.003 0.000 1.167 566 R CA 0.122 56.221 56.100 -0.002 0.000 1.000 566 R CB 1.577 31.878 30.300 0.001 0.000 1.229 566 R HN 0.410 nan 8.270 nan 0.000 0.416 567 R N 3.166 123.660 120.500 -0.009 0.000 2.599 567 R HA 0.584 4.918 4.340 -0.011 0.000 0.295 567 R C -1.264 175.022 176.300 -0.023 0.000 0.963 567 R CA -0.721 55.370 56.100 -0.015 0.000 0.883 567 R CB 1.855 32.142 30.300 -0.022 0.000 1.171 567 R HN 0.711 nan 8.270 nan 0.000 0.450 568 K N 0.718 121.102 120.400 -0.027 0.000 2.385 568 K HA 0.523 4.837 4.320 -0.011 0.000 0.248 568 K C -0.559 176.000 176.600 -0.068 0.000 0.955 568 K CA -0.920 55.345 56.287 -0.037 0.000 0.816 568 K CB 2.035 34.526 32.500 -0.016 0.000 1.250 568 K HN 0.624 nan 8.250 nan 0.000 0.434 569 R N 2.514 122.957 120.500 -0.095 0.000 2.623 569 R HA 0.103 4.437 4.340 -0.011 0.000 0.271 569 R C -2.067 174.120 176.300 -0.190 0.000 1.043 569 R CA -1.133 54.865 56.100 -0.169 0.000 1.083 569 R CB 0.241 30.434 30.300 -0.179 0.000 0.974 569 R HN 0.430 nan 8.270 nan 0.000 0.436 570 P HA 0.116 nan 4.420 nan 0.000 0.274 570 P C -0.580 176.595 177.300 -0.209 0.000 1.237 570 P CA 0.118 63.069 63.100 -0.249 0.000 0.793 570 P CB 0.803 32.293 31.700 -0.349 0.000 0.977 571 I N 1.568 122.111 120.570 -0.045 0.000 2.436 571 I HA 0.250 4.414 4.170 -0.011 0.000 0.289 571 I C 0.054 176.213 176.117 0.069 0.000 1.010 571 I CA -1.158 60.142 61.300 0.001 0.000 1.098 571 I CB 1.864 39.842 38.000 -0.037 0.000 1.266 571 I HN 0.162 nan 8.210 nan 0.000 0.434 572 L N 7.440 128.717 121.223 0.089 0.000 2.305 572 L HA 0.466 4.800 4.340 -0.011 0.000 0.281 572 L C -0.947 175.889 176.870 -0.058 0.000 1.085 572 L CA -0.261 54.578 54.840 -0.001 0.000 0.813 572 L CB 1.248 43.229 42.059 -0.129 0.000 1.157 572 L HN 0.490 nan 8.230 nan 0.000 0.436 573 L N 6.829 128.011 121.223 -0.067 0.000 2.316 573 L HA 0.595 4.929 4.340 -0.011 0.000 0.280 573 L C -0.940 175.914 176.870 -0.028 0.000 1.006 573 L CA 0.033 54.865 54.840 -0.013 0.000 0.836 573 L CB 0.479 42.542 42.059 0.006 0.000 1.221 573 L HN 0.856 nan 8.230 nan 0.000 0.418 574 H N 2.147 121.136 119.070 -0.136 0.000 2.966 574 H HA 0.576 5.126 4.556 -0.010 0.000 0.330 574 H C -1.544 173.702 175.328 -0.137 0.000 1.292 574 H CA -1.103 54.845 56.048 -0.167 0.000 1.127 574 H CB 0.813 30.454 29.762 -0.203 0.000 1.863 574 H HN 0.585 nan 8.280 nan 0.000 0.543 575 D N -0.440 119.895 120.400 -0.108 0.000 2.388 575 D HA 0.071 4.705 4.640 -0.011 0.000 0.254 575 D C -0.550 175.658 176.300 -0.154 0.000 1.111 575 D CA -0.577 53.346 54.000 -0.128 0.000 0.993 575 D CB 1.231 41.990 40.800 -0.068 0.000 1.118 575 D HN 0.652 nan 8.370 nan 0.000 0.502 576 N N -0.311 118.337 118.700 -0.086 0.000 2.413 576 N HA 0.235 4.969 4.740 -0.011 0.000 0.207 576 N C 0.090 175.478 175.510 -0.203 0.000 1.206 576 N CA -0.372 52.602 53.050 -0.127 0.000 0.832 576 N CB 0.365 38.810 38.487 -0.069 0.000 1.037 576 N HN 0.492 nan 8.380 nan 0.000 0.467 577 A N 0.899 123.511 122.820 -0.346 0.000 2.586 577 A HA -0.054 4.260 4.320 -0.011 0.000 0.231 577 A C 1.397 178.778 177.584 -0.338 0.000 1.055 577 A CA 0.138 51.901 52.037 -0.457 0.000 0.756 577 A CB 0.412 18.866 19.000 -0.909 0.000 0.988 577 A HN 0.370 nan 8.150 nan 0.000 0.509 578 R N 1.858 122.218 120.500 -0.232 0.000 2.075 578 R HA -0.096 4.238 4.340 -0.011 0.000 0.232 578 R C -0.758 175.475 176.300 -0.113 0.000 1.126 578 R CA 1.630 57.650 56.100 -0.133 0.000 0.963 578 R CB -1.218 29.032 30.300 -0.083 0.000 0.858 578 R HN 0.690 nan 8.270 nan 0.000 0.435 579 P HA -0.149 nan 4.420 nan 0.000 0.219 579 P C 0.696 177.942 177.300 -0.089 0.000 1.146 579 P CA 1.484 64.523 63.100 -0.100 0.000 0.808 579 P CB -0.257 31.366 31.700 -0.127 0.000 0.779 580 H N -0.336 118.511 119.070 -0.372 0.000 2.457 580 H HA -0.001 4.548 4.556 -0.010 0.000 0.294 580 H C 1.451 176.723 175.328 -0.093 0.000 1.064 580 H CA 0.953 56.768 56.048 -0.388 0.000 1.330 580 H CB 0.249 29.650 29.762 -0.601 0.000 1.395 580 H HN 0.072 nan 8.280 nan 0.000 0.541 581 V N -2.023 117.910 119.914 0.032 0.000 3.319 581 V HA 0.553 4.667 4.120 -0.011 0.000 0.317 581 V C 0.637 176.763 176.094 0.053 0.000 1.411 581 V CA -0.155 62.173 62.300 0.047 0.000 1.112 581 V CB -0.086 31.737 31.823 0.000 0.000 1.031 581 V HN 0.227 nan 8.190 nan 0.000 0.448 582 A N -0.033 122.824 122.820 0.061 0.000 2.281 582 A HA 0.678 4.991 4.320 -0.011 0.000 0.329 582 A C 0.935 178.560 177.584 0.069 0.000 1.122 582 A CA -0.223 51.846 52.037 0.054 0.000 0.850 582 A CB 1.492 20.516 19.000 0.040 0.000 1.207 582 A HN 0.227 nan 8.150 nan 0.000 0.495 583 Q N 0.035 119.867 119.800 0.053 0.000 2.124 583 Q HA -0.066 4.268 4.340 -0.011 0.000 0.202 583 Q C -1.054 174.978 176.000 0.054 0.000 0.977 583 Q CA 2.824 58.657 55.803 0.050 0.000 0.850 583 Q CB -1.018 27.742 28.738 0.036 0.000 0.901 583 Q HN 0.615 nan 8.270 nan 0.000 0.429 584 P HA -0.060 nan 4.420 nan 0.000 0.217 584 P C 0.994 178.337 177.300 0.071 0.000 1.151 584 P CA 1.448 64.581 63.100 0.056 0.000 0.828 584 P CB -0.122 31.613 31.700 0.058 0.000 0.788 585 T N 0.111 114.734 114.554 0.114 0.000 2.708 585 T HA -0.091 4.253 4.350 -0.011 0.000 0.266 585 T C 1.743 176.509 174.700 0.110 0.000 1.037 585 T CA 1.162 63.357 62.100 0.159 0.000 1.146 585 T CB -0.946 68.103 68.868 0.302 0.000 0.865 585 T HN 0.038 nan 8.240 nan 0.000 0.435 586 L N 0.499 121.784 121.223 0.104 0.000 2.046 586 L HA -0.147 4.186 4.340 -0.011 0.000 0.208 586 L C 2.850 179.749 176.870 0.050 0.000 1.077 586 L CA 1.341 56.229 54.840 0.080 0.000 0.747 586 L CB -0.540 41.565 42.059 0.075 0.000 0.896 586 L HN 0.237 nan 8.230 nan 0.000 0.432 587 Q N 0.189 120.014 119.800 0.041 0.000 2.084 587 Q HA -0.241 4.092 4.340 -0.011 0.000 0.202 587 Q C 2.161 178.170 176.000 0.014 0.000 0.978 587 Q CA 1.678 57.497 55.803 0.026 0.000 0.844 587 Q CB 0.011 28.762 28.738 0.023 0.000 0.898 587 Q HN 0.152 nan 8.270 nan 0.000 0.426 588 K N 0.117 120.520 120.400 0.006 0.000 2.057 588 K HA -0.098 4.216 4.320 -0.011 0.000 0.207 588 K C 1.656 178.236 176.600 -0.034 0.000 1.049 588 K CA 1.267 57.538 56.287 -0.026 0.000 0.931 588 K CB -0.335 32.133 32.500 -0.053 0.000 0.714 588 K HN 0.221 nan 8.250 nan 0.000 0.440 589 L N 0.608 121.814 121.223 -0.029 0.000 2.046 589 L HA -0.161 4.172 4.340 -0.011 0.000 0.208 589 L C 2.294 179.203 176.870 0.064 0.000 1.077 589 L CA 1.625 56.455 54.840 -0.017 0.000 0.747 589 L CB -0.640 41.409 42.059 -0.017 0.000 0.896 589 L HN 0.352 nan 8.230 nan 0.000 0.432 590 N N 0.184 118.910 118.700 0.043 0.000 2.120 590 N HA -0.264 4.470 4.740 -0.011 0.000 0.188 590 N C 1.852 177.384 175.510 0.036 0.000 1.024 590 N CA 1.446 54.520 53.050 0.041 0.000 0.852 590 N CB -0.000 38.504 38.487 0.029 0.000 1.003 590 N HN 0.320 nan 8.380 nan 0.000 0.424 591 E N -0.051 120.165 120.200 0.026 0.000 2.110 591 E HA -0.136 4.208 4.350 -0.011 0.000 0.193 591 E C 1.521 178.140 176.600 0.031 0.000 0.988 591 E CA 0.875 57.286 56.400 0.018 0.000 0.804 591 E CB -0.086 29.616 29.700 0.003 0.000 0.745 591 E HN 0.462 nan 8.360 nan 0.000 0.458 592 L N -0.483 120.780 121.223 0.067 0.000 2.558 592 L HA 0.176 4.510 4.340 -0.011 0.000 0.225 592 L C 1.293 178.243 176.870 0.133 0.000 1.128 592 L CA 0.448 55.363 54.840 0.124 0.000 0.868 592 L CB 0.180 42.359 42.059 0.201 0.000 1.006 592 L HN 0.411 nan 8.230 nan 0.000 0.454 593 G N -0.663 108.199 108.800 0.104 0.000 2.171 593 G HA2 -0.302 3.651 3.960 -0.011 0.000 0.238 593 G HA3 -0.302 3.651 3.960 -0.011 0.000 0.238 593 G C -0.326 174.558 174.900 -0.028 0.000 1.039 593 G CA -0.520 44.589 45.100 0.015 0.000 0.759 593 G HN 0.217 nan 8.290 nan 0.000 0.501 594 Y N 0.787 121.056 120.300 -0.051 0.000 2.383 594 Y HA 0.460 5.003 4.550 -0.011 0.000 0.344 594 Y C 0.896 176.762 175.900 -0.056 0.000 0.986 594 Y CA -0.772 57.293 58.100 -0.059 0.000 1.175 594 Y CB 0.954 39.370 38.460 -0.073 0.000 1.152 594 Y HN 0.340 nan 8.280 nan 0.000 0.511 595 E N 2.583 122.800 120.200 0.029 0.000 2.392 595 E HA 0.269 4.612 4.350 -0.011 0.000 0.264 595 E C -1.157 175.454 176.600 0.019 0.000 1.024 595 E CA -0.227 56.173 56.400 -0.000 0.000 0.903 595 E CB 0.776 30.441 29.700 -0.059 0.000 0.963 595 E HN 0.378 nan 8.360 nan 0.000 0.432 596 V N 5.523 125.442 119.914 0.008 0.000 2.398 596 V HA 0.161 4.275 4.120 -0.011 0.000 0.286 596 V C 0.042 176.134 176.094 -0.004 0.000 1.026 596 V CA -0.795 61.509 62.300 0.007 0.000 0.868 596 V CB 1.314 33.162 31.823 0.042 0.000 0.982 596 V HN 0.624 nan 8.190 nan 0.000 0.443 597 L N 8.298 129.517 121.223 -0.007 0.000 2.456 597 L HA 0.380 4.714 4.340 -0.011 0.000 0.272 597 L C -2.017 174.883 176.870 0.050 0.000 1.189 597 L CA -0.977 53.848 54.840 -0.024 0.000 0.846 597 L CB 0.297 42.363 42.059 0.012 0.000 1.111 597 L HN 0.463 nan 8.230 nan 0.000 0.475 598 P HA 0.122 nan 4.420 nan 0.000 0.266 598 P C -1.561 175.822 177.300 0.137 0.000 1.195 598 P CA 0.306 63.434 63.100 0.046 0.000 0.768 598 P CB 0.355 32.040 31.700 -0.025 0.000 0.838 599 H N 2.588 121.686 119.070 0.046 0.000 2.934 599 H HA 0.408 4.958 4.556 -0.010 0.000 0.340 599 H C -2.720 172.640 175.328 0.054 0.000 1.008 599 H CA -1.972 54.122 56.048 0.076 0.000 1.317 599 H CB 1.435 31.261 29.762 0.107 0.000 1.670 599 H HN 0.239 nan 8.280 nan 0.000 0.516 600 P HA 0.256 nan 4.420 nan 0.000 0.278 600 P C -2.813 174.309 177.300 -0.296 0.000 1.238 600 P CA -1.664 61.294 63.100 -0.238 0.000 0.794 600 P CB 0.992 32.607 31.700 -0.141 0.000 0.955 601 P HA 0.018 nan 4.420 nan 0.000 0.270 601 P C -0.588 176.670 177.300 -0.070 0.000 1.223 601 P CA 0.291 63.255 63.100 -0.227 0.000 0.785 601 P CB -0.259 31.271 31.700 -0.282 0.000 0.923 602 Y N -1.148 119.207 120.300 0.092 0.000 3.389 602 Y HA -0.195 4.352 4.550 -0.005 0.000 0.213 602 Y C 0.017 176.050 175.900 0.221 0.000 1.272 602 Y CA 0.403 58.594 58.100 0.151 0.000 1.444 602 Y CB -2.843 35.706 38.460 0.149 0.000 1.445 602 Y HN 0.159 nan 8.280 nan 0.000 0.583 603 S N -0.980 114.883 115.700 0.271 0.000 2.204 603 S HA 0.243 4.706 4.470 -0.011 0.000 0.178 603 S C -1.664 173.161 174.600 0.375 0.000 1.493 603 S CA -0.776 57.600 58.200 0.294 0.000 1.266 603 S CB 0.809 64.066 63.200 0.095 0.000 1.232 603 S HN 0.077 nan 8.310 nan 0.000 0.406 604 P HA -0.112 nan 4.420 nan 0.000 0.222 604 P C 1.112 178.589 177.300 0.295 0.000 1.147 604 P CA 1.022 64.273 63.100 0.251 0.000 0.790 604 P CB -0.038 31.757 31.700 0.159 0.000 0.780 605 D N -1.376 119.169 120.400 0.241 0.000 2.371 605 D HA -0.075 4.559 4.640 -0.011 0.000 0.221 605 D C 1.107 177.645 176.300 0.395 0.000 0.986 605 D CA 0.691 54.824 54.000 0.221 0.000 0.899 605 D CB -0.498 40.239 40.800 -0.104 0.000 0.902 605 D HN 0.117 nan 8.370 nan 0.000 0.530 606 L N -0.172 121.344 121.223 0.488 0.000 2.808 606 L HA 0.345 4.679 4.340 -0.011 0.000 0.246 606 L C 0.035 177.253 176.870 0.581 0.000 1.153 606 L CA -0.146 55.027 54.840 0.555 0.000 0.956 606 L CB -0.006 42.403 42.059 0.583 0.000 1.270 606 L HN 0.008 nan 8.230 nan 0.000 0.528 607 L N 0.891 122.402 121.223 0.479 0.000 2.277 607 L HA 0.309 4.643 4.340 -0.011 0.000 0.284 607 L C -1.311 175.476 176.870 -0.138 0.000 1.028 607 L CA -1.405 53.528 54.840 0.154 0.000 0.835 607 L CB 1.608 43.699 42.059 0.054 0.000 1.215 607 L HN -0.126 nan 8.230 nan 0.000 0.425 608 P HA -0.111 nan 4.420 nan 0.000 0.218 608 P C 1.370 178.512 177.300 -0.263 0.000 1.148 608 P CA 1.096 63.667 63.100 -0.883 0.000 0.822 608 P CB 0.228 31.755 31.700 -0.289 0.000 0.784 609 T N -1.022 113.527 114.554 -0.009 0.000 2.788 609 T HA -0.098 4.245 4.350 -0.011 0.000 0.268 609 T C 1.610 176.093 174.700 -0.361 0.000 1.044 609 T CA 1.217 63.247 62.100 -0.115 0.000 1.139 609 T CB -0.662 68.067 68.868 -0.233 0.000 0.867 609 T HN 0.196 nan 8.240 nan 0.000 0.454 610 N N 1.113 119.727 118.700 -0.143 0.000 2.173 610 N HA -0.044 4.690 4.740 -0.011 0.000 0.184 610 N C 1.910 177.504 175.510 0.140 0.000 1.025 610 N CA 1.347 54.445 53.050 0.080 0.000 0.852 610 N CB -0.350 38.234 38.487 0.162 0.000 0.998 610 N HN 0.700 nan 8.380 nan 0.000 0.427 611 Y N -0.855 119.535 120.300 0.150 0.000 2.519 611 Y HA 0.128 4.671 4.550 -0.011 0.000 0.287 611 Y C 2.100 178.111 175.900 0.185 0.000 1.128 611 Y CA 0.730 58.917 58.100 0.145 0.000 1.282 611 Y CB -0.225 38.320 38.460 0.142 0.000 1.027 611 Y HN 0.084 nan 8.280 nan 0.000 0.551 612 H N -0.412 118.639 119.070 -0.031 0.000 2.249 612 H HA 0.160 4.710 4.556 -0.011 0.000 0.261 612 H C 1.875 177.284 175.328 0.136 0.000 0.976 612 H CA 1.503 57.590 56.048 0.064 0.000 1.322 612 H CB -0.245 29.430 29.762 -0.145 0.000 1.418 612 H HN 0.021 nan 8.280 nan 0.000 0.561 613 V N 0.836 120.698 119.914 -0.086 0.000 2.261 613 V HA -0.199 3.915 4.120 -0.011 0.000 0.246 613 V C 2.126 178.339 176.094 0.198 0.000 1.047 613 V CA 1.903 64.192 62.300 -0.018 0.000 1.015 613 V CB -0.665 31.007 31.823 -0.251 0.000 0.642 613 V HN 0.316 nan 8.190 nan 0.000 0.446 614 F N 0.779 120.762 119.950 0.055 0.000 2.259 614 F HA -0.039 4.482 4.527 -0.011 0.000 0.298 614 F C 2.333 178.128 175.800 -0.008 0.000 1.088 614 F CA 1.235 59.241 58.000 0.010 0.000 1.358 614 F CB -0.959 38.063 39.000 0.037 0.000 1.040 614 F HN 0.178 nan 8.300 nan 0.000 0.505 615 K N -0.343 120.169 120.400 0.186 0.000 2.032 615 K HA -0.215 4.099 4.320 -0.011 0.000 0.209 615 K C 2.052 178.631 176.600 -0.035 0.000 1.048 615 K CA 1.838 58.150 56.287 0.041 0.000 0.927 615 K CB -0.343 32.145 32.500 -0.019 0.000 0.712 615 K HN 0.252 nan 8.250 nan 0.000 0.441 616 H N -0.001 119.127 119.070 0.096 0.000 2.428 616 H HA -0.081 4.469 4.556 -0.010 0.000 0.296 616 H C 2.144 177.481 175.328 0.015 0.000 1.062 616 H CA 1.306 57.434 56.048 0.135 0.000 1.350 616 H CB 0.042 29.959 29.762 0.257 0.000 1.403 616 H HN 0.208 nan 8.280 nan 0.000 0.533 617 L N 1.550 122.669 121.223 -0.174 0.000 2.017 617 L HA -0.153 4.181 4.340 -0.011 0.000 0.208 617 L C 1.841 178.619 176.870 -0.154 0.000 1.073 617 L CA 1.407 55.837 54.840 -0.683 0.000 0.745 617 L CB -0.628 41.046 42.059 -0.643 0.000 0.894 617 L HN 0.052 nan 8.230 nan 0.000 0.432 618 N N 0.370 119.047 118.700 -0.038 0.000 2.094 618 N HA -0.212 4.522 4.740 -0.011 0.000 0.191 618 N C 1.609 177.144 175.510 0.042 0.000 1.023 618 N CA 1.599 54.657 53.050 0.013 0.000 0.857 618 N CB -0.649 37.849 38.487 0.018 0.000 1.013 618 N HN 0.439 nan 8.380 nan 0.000 0.426 619 N N 0.423 119.160 118.700 0.061 0.000 2.104 619 N HA -0.137 4.597 4.740 -0.011 0.000 0.190 619 N C 1.590 177.172 175.510 0.121 0.000 1.024 619 N CA 0.543 53.642 53.050 0.083 0.000 0.853 619 N CB -0.615 37.936 38.487 0.106 0.000 1.008 619 N HN 0.305 nan 8.380 nan 0.000 0.424 620 F N 0.983 120.938 119.950 0.009 0.000 2.259 620 F HA 0.071 4.592 4.527 -0.011 0.000 0.298 620 F C 1.910 177.726 175.800 0.028 0.000 1.088 620 F CA 0.812 58.834 58.000 0.035 0.000 1.358 620 F CB -0.022 39.020 39.000 0.070 0.000 1.040 620 F HN -0.059 nan 8.300 nan 0.000 0.505 621 L N 0.150 121.424 121.223 0.087 0.000 2.209 621 L HA -0.071 4.263 4.340 -0.011 0.000 0.207 621 L C 1.228 178.081 176.870 -0.029 0.000 1.094 621 L CA 0.325 55.196 54.840 0.052 0.000 0.790 621 L CB -0.644 41.509 42.059 0.157 0.000 0.932 621 L HN 0.125 nan 8.230 nan 0.000 0.447 622 Q N 1.127 120.913 119.800 -0.022 0.000 2.292 622 Q HA 0.006 4.339 4.340 -0.011 0.000 0.290 622 Q C 0.686 176.641 176.000 -0.075 0.000 1.161 622 Q CA 0.933 56.717 55.803 -0.032 0.000 0.974 622 Q CB 0.011 28.740 28.738 -0.014 0.000 1.136 622 Q HN 0.442 nan 8.270 nan 0.000 0.398 623 G N 3.481 112.230 108.800 -0.086 0.000 2.163 623 G HA2 -0.195 3.758 3.960 -0.011 0.000 0.213 623 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.213 623 G C -0.408 174.384 174.900 -0.180 0.000 0.991 623 G CA -0.025 45.007 45.100 -0.113 0.000 0.653 623 G HN 0.564 nan 8.290 nan 0.000 0.518 624 K N -0.055 120.201 120.400 -0.240 0.000 2.166 624 K HA 0.785 5.099 4.320 -0.011 0.000 0.245 624 K C 0.169 176.383 176.600 -0.643 0.000 0.967 624 K CA -0.750 55.272 56.287 -0.442 0.000 0.863 624 K CB 1.562 33.778 32.500 -0.475 0.000 1.107 624 K HN 0.178 nan 8.250 nan 0.000 0.436 625 R N 1.126 121.101 120.500 -0.875 0.000 2.750 625 R HA 0.511 4.845 4.340 -0.011 0.000 0.281 625 R C -1.168 174.441 176.300 -1.153 0.000 0.972 625 R CA -0.714 54.917 56.100 -0.781 0.000 0.912 625 R CB 1.288 31.365 30.300 -0.372 0.000 1.187 625 R HN 0.431 nan 8.270 nan 0.000 0.464 626 F N 0.760 120.602 119.950 -0.181 0.000 2.569 626 F HA 0.343 4.864 4.527 -0.011 0.000 0.312 626 F C 0.979 176.655 175.800 -0.207 0.000 1.109 626 F CA -0.906 56.919 58.000 -0.293 0.000 0.919 626 F CB 1.645 40.483 39.000 -0.270 0.000 1.211 626 F HN 0.524 nan 8.300 nan 0.000 0.446 627 H N -0.189 118.951 119.070 0.118 0.000 2.520 627 H HA 0.164 4.714 4.556 -0.011 0.000 0.279 627 H C 0.215 175.605 175.328 0.104 0.000 0.990 627 H CA 0.517 56.638 56.048 0.122 0.000 1.288 627 H CB 0.336 30.143 29.762 0.074 0.000 1.446 627 H HN 0.397 nan 8.280 nan 0.000 0.538 628 N N 0.525 119.232 118.700 0.012 0.000 2.381 628 N HA 0.017 4.751 4.740 -0.011 0.000 0.294 628 N C 0.941 176.132 175.510 -0.531 0.000 1.216 628 N CA -0.278 52.713 53.050 -0.098 0.000 0.803 628 N CB 2.745 41.223 38.487 -0.015 0.000 1.372 628 N HN 0.092 nan 8.380 nan 0.000 0.500 629 Q N 0.610 120.195 119.800 -0.357 0.000 2.119 629 Q HA -0.124 4.210 4.340 -0.011 0.000 0.201 629 Q C 1.198 176.973 176.000 -0.375 0.000 0.972 629 Q CA 1.529 57.096 55.803 -0.394 0.000 0.847 629 Q CB 0.202 28.908 28.738 -0.052 0.000 0.903 629 Q HN 0.588 nan 8.270 nan 0.000 0.433 630 Q N 0.184 119.846 119.800 -0.230 0.000 2.112 630 Q HA -0.201 4.133 4.340 -0.011 0.000 0.206 630 Q C 1.666 177.541 176.000 -0.208 0.000 0.987 630 Q CA 1.724 57.416 55.803 -0.185 0.000 0.858 630 Q CB 0.034 28.719 28.738 -0.088 0.000 0.905 630 Q HN 0.488 nan 8.270 nan 0.000 0.420 631 D N -0.243 120.036 120.400 -0.202 0.000 2.144 631 D HA -0.104 4.530 4.640 -0.011 0.000 0.200 631 D C 1.733 177.781 176.300 -0.420 0.000 0.978 631 D CA 1.079 54.995 54.000 -0.139 0.000 0.833 631 D CB 0.027 40.842 40.800 0.025 0.000 0.961 631 D HN 0.244 nan 8.370 nan 0.000 0.470 632 A N 1.733 124.128 122.820 -0.709 0.000 1.845 632 A HA -0.215 4.099 4.320 -0.011 0.000 0.215 632 A C 2.089 179.334 177.584 -0.564 0.000 1.195 632 A CA 1.434 52.865 52.037 -1.009 0.000 0.616 632 A CB -0.680 17.866 19.000 -0.757 0.000 0.832 632 A HN 0.153 nan 8.150 nan 0.000 0.443 633 E N -0.110 119.744 120.200 -0.576 0.000 2.097 633 E HA -0.241 4.103 4.350 -0.011 0.000 0.196 633 E C 1.850 178.385 176.600 -0.109 0.000 1.000 633 E CA 1.351 57.395 56.400 -0.592 0.000 0.804 633 E CB -0.305 28.902 29.700 -0.822 0.000 0.740 633 E HN 0.528 nan 8.360 nan 0.000 0.454 634 N N 0.504 119.130 118.700 -0.124 0.000 2.166 634 N HA -0.129 4.605 4.740 -0.011 0.000 0.186 634 N C 1.602 177.158 175.510 0.077 0.000 1.019 634 N CA 1.295 54.347 53.050 0.004 0.000 0.856 634 N CB -0.323 38.161 38.487 -0.004 0.000 0.993 634 N HN 0.176 nan 8.380 nan 0.000 0.426 635 A N -0.232 122.607 122.820 0.032 0.000 1.969 635 A HA -0.063 4.250 4.320 -0.011 0.000 0.218 635 A C 2.062 179.815 177.584 0.282 0.000 1.169 635 A CA 0.633 52.800 52.037 0.216 0.000 0.635 635 A CB -0.743 18.328 19.000 0.119 0.000 0.810 635 A HN 0.291 nan 8.150 nan 0.000 0.445 636 F N 0.382 120.368 119.950 0.060 0.000 2.146 636 F HA -0.134 4.386 4.527 -0.011 0.000 0.298 636 F C 2.437 178.250 175.800 0.022 0.000 1.096 636 F CA 2.080 60.122 58.000 0.070 0.000 1.275 636 F CB -0.266 38.865 39.000 0.218 0.000 1.008 636 F HN 0.348 nan 8.300 nan 0.000 0.480 637 Q N 0.249 120.161 119.800 0.186 0.000 2.084 637 Q HA -0.272 4.061 4.340 -0.011 0.000 0.202 637 Q C 2.326 178.301 176.000 -0.043 0.000 0.978 637 Q CA 1.942 57.807 55.803 0.104 0.000 0.844 637 Q CB -0.369 28.500 28.738 0.218 0.000 0.898 637 Q HN 0.632 nan 8.270 nan 0.000 0.426 638 E N -0.525 119.677 120.200 0.004 0.000 2.110 638 E HA -0.215 4.129 4.350 -0.011 0.000 0.193 638 E C 1.729 178.175 176.600 -0.255 0.000 0.988 638 E CA 1.064 57.454 56.400 -0.018 0.000 0.804 638 E CB -0.220 29.588 29.700 0.179 0.000 0.745 638 E HN 0.428 nan 8.360 nan 0.000 0.458 639 F N 1.049 120.579 119.950 -0.700 0.000 2.075 639 F HA -0.207 4.314 4.527 -0.010 0.000 0.297 639 F C 2.045 177.382 175.800 -0.772 0.000 1.113 639 F CA 1.404 58.702 58.000 -1.169 0.000 1.218 639 F CB -0.616 37.522 39.000 -1.437 0.000 0.984 639 F HN -0.144 nan 8.300 nan 0.000 0.472 640 V N 1.074 120.518 119.914 -0.783 0.000 2.231 640 V HA -0.380 3.734 4.120 -0.011 0.000 0.250 640 V C 2.259 178.068 176.094 -0.475 0.000 1.058 640 V CA 2.550 64.471 62.300 -0.632 0.000 1.022 640 V CB -0.912 30.704 31.823 -0.346 0.000 0.640 640 V HN 0.391 nan 8.190 nan 0.000 0.445 641 E N -0.574 119.444 120.200 -0.303 0.000 2.396 641 E HA -0.168 4.176 4.350 -0.011 0.000 0.200 641 E C 2.142 178.587 176.600 -0.259 0.000 1.023 641 E CA 1.091 57.371 56.400 -0.200 0.000 0.857 641 E CB -0.137 29.503 29.700 -0.100 0.000 0.775 641 E HN 0.490 nan 8.360 nan 0.000 0.525 642 S N -0.136 115.316 115.700 -0.412 0.000 2.524 642 S HA 0.002 4.465 4.470 -0.011 0.000 0.216 642 S C 0.477 174.789 174.600 -0.481 0.000 0.987 642 S CA -0.095 57.878 58.200 -0.379 0.000 0.909 642 S CB 0.289 63.272 63.200 -0.361 0.000 0.781 642 S HN 0.060 nan 8.310 nan 0.000 0.521 643 Q N 2.435 121.833 119.800 -0.670 0.000 2.293 643 Q HA 0.270 4.604 4.340 -0.011 0.000 0.251 643 Q C 0.354 176.111 176.000 -0.406 0.000 0.930 643 Q CA -0.117 55.221 55.803 -0.776 0.000 0.893 643 Q CB 1.211 29.190 28.738 -1.266 0.000 1.215 643 Q HN 0.518 nan 8.270 nan 0.000 0.425 644 S N 0.184 115.706 115.700 -0.296 0.000 2.569 644 S HA -0.023 4.440 4.470 -0.011 0.000 0.274 644 S C 1.305 175.875 174.600 -0.051 0.000 1.353 644 S CA 0.257 58.385 58.200 -0.121 0.000 1.023 644 S CB 0.382 63.552 63.200 -0.050 0.000 0.876 644 S HN 0.729 nan 8.310 nan 0.000 0.540 645 T N -1.554 112.992 114.554 -0.013 0.000 2.833 645 T HA -0.147 4.197 4.350 -0.011 0.000 0.269 645 T C 0.967 175.731 174.700 0.107 0.000 1.054 645 T CA 1.244 63.368 62.100 0.041 0.000 1.135 645 T CB -0.741 68.130 68.868 0.005 0.000 0.869 645 T HN 0.832 nan 8.240 nan 0.000 0.466 646 D N -0.047 120.402 120.400 0.082 0.000 2.328 646 D HA 0.057 4.691 4.640 -0.011 0.000 0.221 646 D C 1.469 177.913 176.300 0.239 0.000 1.072 646 D CA -0.646 53.441 54.000 0.146 0.000 0.850 646 D CB -0.895 39.938 40.800 0.056 0.000 0.922 646 D HN 0.467 nan 8.370 nan 0.000 0.516 647 F N 0.862 120.780 119.950 -0.053 0.000 2.095 647 F HA -0.249 4.271 4.527 -0.011 0.000 0.298 647 F C 1.470 177.193 175.800 -0.128 0.000 1.104 647 F CA 1.517 59.399 58.000 -0.198 0.000 1.232 647 F CB -0.129 38.537 39.000 -0.557 0.000 0.987 647 F HN -0.118 nan 8.300 nan 0.000 0.475 648 Y N -1.699 118.633 120.300 0.053 0.000 2.220 648 Y HA -0.212 4.331 4.550 -0.011 0.000 0.291 648 Y C 2.232 178.236 175.900 0.173 0.000 1.129 648 Y CA 1.439 59.545 58.100 0.010 0.000 1.161 648 Y CB -1.338 37.276 38.460 0.256 0.000 0.997 648 Y HN 0.255 nan 8.280 nan 0.000 0.522 649 W N 1.486 122.894 121.300 0.179 0.000 2.305 649 W HA -0.284 4.370 4.660 -0.010 0.000 0.308 649 W C 2.209 178.712 176.519 -0.027 0.000 1.226 649 W CA 2.862 60.257 57.345 0.084 0.000 1.253 649 W CB -0.594 28.908 29.460 0.070 0.000 1.146 649 W HN -0.056 nan 8.180 nan 0.000 0.507 650 T N -0.403 114.199 114.554 0.079 0.000 2.746 650 T HA -0.124 4.220 4.350 -0.011 0.000 0.267 650 T C 1.865 176.328 174.700 -0.395 0.000 1.039 650 T CA 1.744 63.743 62.100 -0.169 0.000 1.142 650 T CB -1.151 67.697 68.868 -0.033 0.000 0.866 650 T HN 0.372 nan 8.240 nan 0.000 0.444 651 G N 1.915 110.322 108.800 -0.656 0.000 2.440 651 G HA2 -0.167 3.786 3.960 -0.011 0.000 0.218 651 G HA3 -0.167 3.786 3.960 -0.011 0.000 0.218 651 G C 1.440 176.212 174.900 -0.213 0.000 1.154 651 G CA 0.513 45.125 45.100 -0.813 0.000 0.767 651 G HN 0.387 nan 8.290 nan 0.000 0.552 652 I N 1.475 121.969 120.570 -0.127 0.000 2.315 652 I HA -0.083 4.081 4.170 -0.011 0.000 0.248 652 I C 2.197 178.142 176.117 -0.287 0.000 1.117 652 I CA 0.785 61.993 61.300 -0.153 0.000 1.404 652 I CB -1.082 36.843 38.000 -0.125 0.000 1.071 652 I HN 0.090 nan 8.210 nan 0.000 0.419 653 N N 1.136 119.589 118.700 -0.411 0.000 2.272 653 N HA -0.202 4.531 4.740 -0.011 0.000 0.185 653 N C 1.751 177.042 175.510 -0.365 0.000 1.014 653 N CA 0.944 53.712 53.050 -0.471 0.000 0.870 653 N CB -0.270 37.826 38.487 -0.651 0.000 0.975 653 N HN 0.514 nan 8.380 nan 0.000 0.433 654 Q N 0.001 119.627 119.800 -0.290 0.000 2.364 654 Q HA 0.041 4.375 4.340 -0.011 0.000 0.207 654 Q C 1.930 177.693 176.000 -0.395 0.000 0.970 654 Q CA 0.266 55.905 55.803 -0.273 0.000 0.888 654 Q CB 0.023 28.659 28.738 -0.170 0.000 0.951 654 Q HN 0.406 nan 8.270 nan 0.000 0.469 655 L N 0.210 121.154 121.223 -0.465 0.000 2.042 655 L HA -0.246 4.088 4.340 -0.011 0.000 0.210 655 L C 2.148 178.296 176.870 -1.202 0.000 1.076 655 L CA 1.194 55.505 54.840 -0.882 0.000 0.749 655 L CB -0.340 41.090 42.059 -1.049 0.000 0.893 655 L HN 0.294 nan 8.230 nan 0.000 0.432 656 I N -0.632 119.470 120.570 -0.779 0.000 2.179 656 I HA -0.289 3.875 4.170 -0.011 0.000 0.242 656 I C 2.725 178.684 176.117 -0.263 0.000 1.088 656 I CA 1.604 62.664 61.300 -0.400 0.000 1.357 656 I CB -0.378 37.505 38.000 -0.195 0.000 1.051 656 I HN 0.338 nan 8.210 nan 0.000 0.409 657 S N 0.830 116.348 115.700 -0.304 0.000 2.402 657 S HA -0.117 4.347 4.470 -0.011 0.000 0.229 657 S C 2.078 176.467 174.600 -0.352 0.000 1.021 657 S CA 0.600 58.642 58.200 -0.263 0.000 0.974 657 S CB -0.403 62.653 63.200 -0.241 0.000 0.800 657 S HN 0.376 nan 8.310 nan 0.000 0.484 658 R N 0.017 120.256 120.500 -0.434 0.000 2.066 658 R HA 0.021 4.354 4.340 -0.011 0.000 0.232 658 R C 2.218 178.362 176.300 -0.261 0.000 1.131 658 R CA 1.544 57.353 56.100 -0.486 0.000 0.955 658 R CB -0.349 29.717 30.300 -0.389 0.000 0.851 658 R HN 0.461 nan 8.270 nan 0.000 0.432 659 W N 1.395 122.615 121.300 -0.134 0.000 2.321 659 W HA -0.216 4.437 4.660 -0.012 0.000 0.306 659 W C 2.256 178.672 176.519 -0.172 0.000 1.217 659 W CA 0.962 58.249 57.345 -0.096 0.000 1.257 659 W CB -1.093 28.331 29.460 -0.060 0.000 1.145 659 W HN 0.226 nan 8.180 nan 0.000 0.509 660 Q N 0.707 120.514 119.800 0.011 0.000 2.084 660 Q HA -0.151 4.183 4.340 -0.011 0.000 0.202 660 Q C 2.087 178.002 176.000 -0.142 0.000 0.978 660 Q CA 1.965 57.725 55.803 -0.071 0.000 0.844 660 Q CB -0.391 28.296 28.738 -0.085 0.000 0.898 660 Q HN 0.170 nan 8.270 nan 0.000 0.426 661 K N -0.776 119.445 120.400 -0.299 0.000 2.057 661 K HA -0.140 4.173 4.320 -0.011 0.000 0.207 661 K C 2.379 178.858 176.600 -0.201 0.000 1.049 661 K CA 1.157 57.200 56.287 -0.407 0.000 0.931 661 K CB -0.535 31.366 32.500 -0.998 0.000 0.714 661 K HN 0.344 nan 8.250 nan 0.000 0.440 662 C N 0.725 119.954 119.300 -0.119 0.000 2.413 662 C HA -0.107 4.346 4.460 -0.011 0.000 0.276 662 C C 2.550 177.612 174.990 0.121 0.000 1.236 662 C CA 0.689 59.837 59.018 0.217 0.000 1.735 662 C CB -0.697 27.227 27.740 0.308 0.000 2.031 662 C HN 0.247 nan 8.230 nan 0.000 0.474 663 V N 1.251 121.140 119.914 -0.042 0.000 2.343 663 V HA -0.176 3.938 4.120 -0.011 0.000 0.247 663 V C 2.232 178.389 176.094 0.105 0.000 1.051 663 V CA 2.534 64.725 62.300 -0.182 0.000 1.036 663 V CB -0.727 30.891 31.823 -0.341 0.000 0.654 663 V HN 0.534 nan 8.190 nan 0.000 0.451 664 D N -0.839 119.592 120.400 0.052 0.000 2.219 664 D HA -0.103 4.531 4.640 -0.011 0.000 0.205 664 D C 1.657 178.027 176.300 0.116 0.000 0.970 664 D CA 1.163 55.207 54.000 0.073 0.000 0.851 664 D CB -0.210 40.595 40.800 0.009 0.000 0.943 664 D HN 0.461 nan 8.370 nan 0.000 0.488 665 C N 1.199 120.589 119.300 0.150 0.000 2.614 665 C HA 0.149 4.603 4.460 -0.011 0.000 0.299 665 C C 0.511 175.606 174.990 0.175 0.000 1.293 665 C CA -0.741 58.373 59.018 0.161 0.000 1.713 665 C CB -1.535 26.330 27.740 0.208 0.000 1.890 665 C HN 0.326 nan 8.230 nan 0.000 0.602 666 N N 0.763 119.615 118.700 0.253 0.000 2.708 666 N HA -0.206 4.527 4.740 -0.011 0.000 0.249 666 N C 1.045 176.704 175.510 0.248 0.000 1.097 666 N CA 1.427 54.628 53.050 0.250 0.000 0.710 666 N CB -1.379 37.124 38.487 0.026 0.000 1.032 666 N HN 0.894 nan 8.380 nan 0.000 0.551 667 G N -2.367 106.626 108.800 0.322 0.000 2.175 667 G HA2 -0.317 3.637 3.960 -0.011 0.000 0.244 667 G HA3 -0.317 3.637 3.960 -0.011 0.000 0.244 667 G C 0.305 175.242 174.900 0.062 0.000 0.982 667 G CA 0.470 45.700 45.100 0.216 0.000 0.641 667 G HN 0.523 nan 8.290 nan 0.000 0.527 668 S N -0.575 115.158 115.700 0.055 0.000 2.617 668 S HA 0.569 5.032 4.470 -0.011 0.000 0.259 668 S C 0.507 175.086 174.600 -0.035 0.000 1.301 668 S CA -0.462 57.704 58.200 -0.056 0.000 0.984 668 S CB 0.363 63.572 63.200 0.016 0.000 0.954 668 S HN 0.314 nan 8.310 nan 0.000 0.572 669 Y N 0.545 120.844 120.300 -0.000 0.000 2.426 669 Y HA 0.117 4.660 4.550 -0.012 0.000 0.344 669 Y C 1.124 176.979 175.900 -0.075 0.000 1.256 669 Y CA -0.043 57.959 58.100 -0.163 0.000 1.451 669 Y CB 0.250 38.603 38.460 -0.179 0.000 1.342 669 Y HN 0.703 nan 8.280 nan 0.000 0.600 670 F N -1.997 118.081 119.950 0.213 0.000 2.817 670 F HA 0.358 4.879 4.527 -0.010 0.000 0.333 670 F C -0.635 175.207 175.800 0.069 0.000 1.085 670 F CA -0.645 57.420 58.000 0.108 0.000 1.170 670 F CB 0.417 39.461 39.000 0.074 0.000 1.066 670 F HN 0.350 nan 8.300 nan 0.000 0.564 671 D N 0.000 120.361 120.400 -0.065 0.000 6.856 671 D HA 0.000 4.634 4.640 -0.011 0.000 0.175 671 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 671 D CB 0.000 40.857 40.800 0.095 0.000 0.688 671 D HN 0.000 nan 8.370 nan 0.000 0.683