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 2vkx_1_A DATA FIRST_RESID 497 DATA SEQUENCE ADTPSSPSID QVEPYSSTAQ VQFDEPEATG GVPILKYKAE WRAVGEEVWH DATA SEQUENCE SKWYDAKEAS MEGIVTIVGL KPETTYAVRL AALNGKGLGE ISAASEFKTQ DATA SEQUENCE PVREPSAPKL EGQRGEDGNS IKVNLIKQDD GGSPIRHYLV RYRALSSEWK DATA SEQUENCE PEIRLPSGSD HVMLKSLDWN AEYEVYVVAE NQQGKSKAAH FVFRTAAAH 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 497 A HA 0.000 nan 4.320 nan 0.000 0.244 497 A C 0.000 177.584 177.584 0.000 0.000 1.274 497 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 497 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 498 D N 0.773 121.174 120.400 0.002 0.000 2.392 498 D HA 0.567 5.207 4.640 0.000 0.000 0.246 498 D C 0.171 176.474 176.300 0.005 0.000 1.013 498 D CA 0.838 54.840 54.000 0.004 0.000 0.993 498 D CB 1.997 42.801 40.800 0.007 0.000 1.219 498 D HN 0.307 nan 8.370 nan 0.000 0.538 499 T N -1.307 113.251 114.554 0.007 0.000 2.899 499 T HA 0.557 4.907 4.350 0.000 0.000 0.284 499 T C -2.474 172.235 174.700 0.015 0.000 1.004 499 T CA -1.526 60.580 62.100 0.009 0.000 1.043 499 T CB 1.201 70.075 68.868 0.011 0.000 1.013 499 T HN 0.048 nan 8.240 nan 0.000 0.518 500 P HA 0.198 nan 4.420 nan 0.000 0.269 500 P C -0.017 177.306 177.300 0.037 0.000 1.215 500 P CA -0.446 62.672 63.100 0.030 0.000 0.780 500 P CB 0.393 32.112 31.700 0.032 0.000 0.898 501 S N 0.376 116.104 115.700 0.047 0.000 2.645 501 S HA 0.352 4.822 4.470 0.000 0.000 0.266 501 S C 0.139 174.776 174.600 0.063 0.000 1.258 501 S CA -0.642 57.586 58.200 0.046 0.000 0.990 501 S CB 0.004 63.231 63.200 0.044 0.000 0.967 501 S HN 0.515 nan 8.310 nan 0.000 0.556 502 S N 0.783 116.516 115.700 0.054 0.000 2.560 502 S HA 0.343 4.813 4.470 0.000 0.000 0.284 502 S C -2.677 171.982 174.600 0.100 0.000 1.327 502 S CA -0.808 57.430 58.200 0.063 0.000 1.055 502 S CB -0.471 62.752 63.200 0.039 0.000 0.868 502 S HN 0.580 nan 8.310 nan 0.000 0.506 503 P HA 0.381 nan 4.420 nan 0.000 0.276 503 P C -0.817 176.563 177.300 0.133 0.000 1.252 503 P CA -0.587 62.626 63.100 0.188 0.000 0.802 503 P CB 0.732 32.540 31.700 0.179 0.000 1.035 504 S N 0.782 116.576 115.700 0.158 0.000 2.454 504 S HA 0.477 4.947 4.470 0.000 0.000 0.306 504 S C 0.017 174.692 174.600 0.125 0.000 1.100 504 S CA -0.526 57.737 58.200 0.106 0.000 1.087 504 S CB 0.159 63.403 63.200 0.074 0.000 1.019 504 S HN 0.240 nan 8.310 nan 0.000 0.480 505 I N 3.030 123.653 120.570 0.090 0.000 2.371 505 I HA 0.193 4.363 4.170 0.000 0.000 0.290 505 I C 0.286 176.435 176.117 0.054 0.000 1.028 505 I CA -0.174 61.178 61.300 0.086 0.000 1.345 505 I CB 0.911 38.951 38.000 0.066 0.000 1.407 505 I HN 0.626 nan 8.210 nan 0.000 0.501 506 D N 3.540 123.962 120.400 0.037 0.000 2.525 506 D HA 0.083 4.723 4.640 0.000 0.000 0.248 506 D C 0.379 176.674 176.300 -0.009 0.000 1.000 506 D CA 0.851 54.854 54.000 0.004 0.000 0.923 506 D CB 0.531 41.317 40.800 -0.023 0.000 1.101 506 D HN 0.433 nan 8.370 nan 0.000 0.493 507 Q N 0.130 119.918 119.800 -0.020 0.000 2.421 507 Q HA 0.548 4.888 4.340 0.000 0.000 0.280 507 Q C -1.106 174.848 176.000 -0.077 0.000 1.085 507 Q CA -0.690 55.084 55.803 -0.049 0.000 0.807 507 Q CB 3.609 32.306 28.738 -0.068 0.000 1.405 507 Q HN -0.208 nan 8.270 nan 0.000 0.419 508 V N 1.595 121.440 119.914 -0.116 0.000 2.595 508 V HA 0.143 4.263 4.120 0.000 0.000 0.269 508 V C -0.763 175.155 176.094 -0.293 0.000 0.982 508 V CA -0.662 61.509 62.300 -0.214 0.000 0.873 508 V CB 1.638 33.368 31.823 -0.155 0.000 1.051 508 V HN 0.661 nan 8.190 nan 0.000 0.466 509 E N 7.986 127.966 120.200 -0.366 0.000 2.044 509 E HA 0.416 4.766 4.350 0.000 0.000 0.282 509 E C -2.481 173.683 176.600 -0.727 0.000 1.031 509 E CA -1.926 54.192 56.400 -0.470 0.000 0.824 509 E CB 1.375 30.800 29.700 -0.458 0.000 1.076 509 E HN 0.398 nan 8.360 nan 0.000 0.395 510 P HA 0.178 nan 4.420 nan 0.000 0.288 510 P C -1.048 175.956 177.300 -0.494 0.000 1.267 510 P CA -0.175 62.595 63.100 -0.550 0.000 0.815 510 P CB 0.905 32.451 31.700 -0.256 0.000 0.989 511 Y N -0.376 119.858 120.300 -0.109 0.000 2.914 511 Y HA 0.185 4.735 4.550 0.000 0.000 0.315 511 Y C 2.370 178.257 175.900 -0.023 0.000 1.345 511 Y CA -0.684 57.380 58.100 -0.060 0.000 1.121 511 Y CB 0.915 39.328 38.460 -0.078 0.000 1.363 511 Y HN 0.309 nan 8.280 nan 0.000 0.566 512 S N -0.329 115.484 115.700 0.188 0.000 2.345 512 S HA -0.166 4.304 4.470 0.000 0.000 0.220 512 S C 1.392 176.046 174.600 0.090 0.000 1.031 512 S CA 1.587 59.853 58.200 0.110 0.000 0.996 512 S CB -0.696 62.543 63.200 0.066 0.000 0.882 512 S HN 0.620 nan 8.310 nan 0.000 0.445 513 S N 0.388 116.124 115.700 0.059 0.000 2.666 513 S HA 0.298 4.768 4.470 0.000 0.000 0.239 513 S C 0.525 175.101 174.600 -0.039 0.000 1.031 513 S CA 0.076 58.288 58.200 0.020 0.000 1.015 513 S CB 0.062 63.268 63.200 0.011 0.000 0.981 513 S HN 0.801 nan 8.310 nan 0.000 0.547 514 T N -0.866 113.678 114.554 -0.017 0.000 2.907 514 T HA 0.872 5.222 4.350 0.000 0.000 0.290 514 T C -0.868 173.743 174.700 -0.148 0.000 1.066 514 T CA -0.590 61.460 62.100 -0.083 0.000 1.012 514 T CB 1.785 70.649 68.868 -0.007 0.000 1.184 514 T HN 0.773 nan 8.240 nan 0.000 0.522 515 A N 1.201 123.847 122.820 -0.291 0.000 2.459 515 A HA 0.644 4.964 4.320 0.000 0.000 0.296 515 A C -0.902 176.442 177.584 -0.400 0.000 1.039 515 A CA -0.903 50.839 52.037 -0.491 0.000 0.698 515 A CB 1.471 19.973 19.000 -0.831 0.000 1.261 515 A HN 0.799 nan 8.150 nan 0.000 0.405 516 Q N 1.200 120.768 119.800 -0.387 0.000 2.278 516 Q HA 0.535 4.875 4.340 0.000 0.000 0.257 516 Q C -0.902 174.940 176.000 -0.264 0.000 0.928 516 Q CA -0.624 55.023 55.803 -0.260 0.000 0.932 516 Q CB 2.368 31.006 28.738 -0.167 0.000 1.221 516 Q HN 0.472 nan 8.270 nan 0.000 0.434 517 V N 3.244 123.029 119.914 -0.215 0.000 2.347 517 V HA 0.200 4.320 4.120 0.000 0.000 0.280 517 V C -0.244 175.834 176.094 -0.026 0.000 1.021 517 V CA -0.588 61.624 62.300 -0.146 0.000 0.847 517 V CB 1.474 33.198 31.823 -0.165 0.000 0.990 517 V HN 0.718 nan 8.190 nan 0.000 0.444 518 Q N 4.434 124.227 119.800 -0.011 0.000 2.290 518 Q HA 0.677 5.017 4.340 0.000 0.000 0.259 518 Q C -1.194 174.854 176.000 0.079 0.000 0.941 518 Q CA -0.437 55.365 55.803 -0.001 0.000 0.912 518 Q CB 1.656 30.355 28.738 -0.065 0.000 1.244 518 Q HN 0.759 nan 8.270 nan 0.000 0.441 519 F N 0.010 119.870 119.950 -0.150 0.000 2.664 519 F HA 0.600 5.127 4.527 0.000 0.000 0.317 519 F C -1.235 174.494 175.800 -0.118 0.000 1.108 519 F CA -1.237 56.681 58.000 -0.136 0.000 0.957 519 F CB 1.375 40.264 39.000 -0.184 0.000 1.365 519 F HN 0.220 nan 8.300 nan 0.000 0.475 520 D N 1.034 121.364 120.400 -0.116 0.000 2.198 520 D HA 0.269 4.909 4.640 0.000 0.000 0.247 520 D C -0.730 175.600 176.300 0.049 0.000 1.010 520 D CA -0.361 53.551 54.000 -0.147 0.000 0.880 520 D CB 2.036 42.815 40.800 -0.036 0.000 1.209 520 D HN 0.638 nan 8.370 nan 0.000 0.451 521 E N 1.077 121.289 120.200 0.020 0.000 2.422 521 E HA 0.161 4.511 4.350 0.000 0.000 0.260 521 E C -2.089 174.627 176.600 0.194 0.000 1.108 521 E CA -0.989 55.541 56.400 0.216 0.000 0.943 521 E CB 0.119 29.916 29.700 0.162 0.000 0.961 521 E HN 0.084 nan 8.360 nan 0.000 0.443 522 P HA -0.083 nan 4.420 nan 0.000 0.270 522 P C 0.422 177.781 177.300 0.098 0.000 1.223 522 P CA -0.047 63.145 63.100 0.152 0.000 0.785 522 P CB 0.599 32.388 31.700 0.148 0.000 0.923 523 E N 1.412 121.655 120.200 0.071 0.000 2.106 523 E HA -0.089 4.261 4.350 0.000 0.000 0.192 523 E C 0.091 176.718 176.600 0.045 0.000 0.984 523 E CA 0.895 57.325 56.400 0.050 0.000 0.806 523 E CB -0.052 29.671 29.700 0.039 0.000 0.750 523 E HN 0.463 nan 8.360 nan 0.000 0.458 524 A N 0.234 123.082 122.820 0.047 0.000 2.331 524 A HA 0.376 4.696 4.320 0.000 0.000 0.320 524 A C 0.687 178.296 177.584 0.042 0.000 1.138 524 A CA 0.069 52.129 52.037 0.038 0.000 0.790 524 A CB 1.015 20.032 19.000 0.029 0.000 1.206 524 A HN 0.156 nan 8.150 nan 0.000 0.470 525 T N -0.694 113.882 114.554 0.036 0.000 3.081 525 T HA 0.371 4.721 4.350 0.000 0.000 0.255 525 T C 1.439 176.151 174.700 0.019 0.000 1.113 525 T CA 1.337 63.456 62.100 0.032 0.000 1.082 525 T CB -0.053 68.831 68.868 0.028 0.000 0.939 525 T HN 2.404 nan 8.240 nan 0.000 0.506 526 G N 0.362 109.173 108.800 0.018 0.000 2.241 526 G HA2 0.035 3.995 3.960 0.000 0.000 0.244 526 G HA3 0.035 3.995 3.960 0.000 0.000 0.244 526 G C 1.145 176.050 174.900 0.008 0.000 0.998 526 G CA 0.428 45.535 45.100 0.012 0.000 0.621 526 G HN 1.782 nan 8.290 nan 0.000 0.519 527 G N -2.437 106.368 108.800 0.008 0.000 2.336 527 G HA2 0.180 4.140 3.960 0.000 0.000 0.194 527 G HA3 0.180 4.140 3.960 0.000 0.000 0.194 527 G C 0.114 175.015 174.900 0.002 0.000 0.999 527 G CA 0.456 45.559 45.100 0.005 0.000 0.669 527 G HN 1.616 nan 8.290 nan 0.000 0.482 528 V N 1.944 121.858 119.914 -0.000 0.000 2.604 528 V HA 0.593 4.713 4.120 0.000 0.000 0.305 528 V C -2.144 173.947 176.094 -0.006 0.000 1.043 528 V CA -1.820 60.477 62.300 -0.005 0.000 0.888 528 V CB 2.123 33.939 31.823 -0.012 0.000 0.995 528 V HN 0.077 nan 8.190 nan 0.000 0.429 529 P HA 0.136 nan 4.420 nan 0.000 0.266 529 P C -0.370 176.919 177.300 -0.019 0.000 1.193 529 P CA 0.140 63.239 63.100 -0.002 0.000 0.770 529 P CB 0.365 32.065 31.700 0.000 0.000 0.836 530 I N 3.116 123.674 120.570 -0.021 0.000 2.471 530 I HA 0.002 4.172 4.170 0.000 0.000 0.286 530 I C 1.517 177.582 176.117 -0.087 0.000 1.079 530 I CA 0.175 61.427 61.300 -0.079 0.000 1.398 530 I CB 0.246 38.183 38.000 -0.105 0.000 1.403 530 I HN 0.342 nan 8.210 nan 0.000 0.530 531 L N 5.252 126.408 121.223 -0.111 0.000 2.269 531 L HA 0.204 4.544 4.340 0.000 0.000 0.200 531 L C 0.668 177.493 176.870 -0.075 0.000 1.069 531 L CA 0.729 55.521 54.840 -0.081 0.000 0.804 531 L CB -0.286 41.718 42.059 -0.092 0.000 0.987 531 L HN 0.514 nan 8.230 nan 0.000 0.468 532 K N -0.940 119.393 120.400 -0.111 0.000 2.466 532 K HA 0.494 4.814 4.320 0.000 0.000 0.260 532 K C -1.727 174.834 176.600 -0.065 0.000 1.011 532 K CA -0.650 55.656 56.287 0.031 0.000 0.871 532 K CB 1.854 34.439 32.500 0.142 0.000 1.404 532 K HN -0.284 nan 8.250 nan 0.000 0.450 533 Y N 0.322 120.840 120.300 0.363 0.000 2.361 533 Y HA 0.340 4.890 4.550 0.000 0.000 0.337 533 Y C 0.071 176.109 175.900 0.230 0.000 0.965 533 Y CA -0.652 57.579 58.100 0.218 0.000 1.091 533 Y CB 2.137 40.614 38.460 0.027 0.000 1.182 533 Y HN 0.308 nan 8.280 nan 0.000 0.450 534 K N 2.824 123.295 120.400 0.117 0.000 2.281 534 K HA 0.781 5.101 4.320 0.000 0.000 0.272 534 K C -0.828 175.730 176.600 -0.070 0.000 1.048 534 K CA -0.416 55.685 56.287 -0.311 0.000 0.898 534 K CB 0.533 32.585 32.500 -0.747 0.000 1.128 534 K HN 0.784 nan 8.250 nan 0.000 0.460 535 A N 4.564 127.450 122.820 0.109 0.000 2.309 535 A HA 0.356 4.677 4.320 0.000 0.000 0.298 535 A C -0.908 176.857 177.584 0.301 0.000 1.165 535 A CA -0.515 51.670 52.037 0.247 0.000 0.821 535 A CB 0.557 19.830 19.000 0.454 0.000 1.102 535 A HN 0.837 nan 8.150 nan 0.000 0.500 536 E N 1.070 121.452 120.200 0.303 0.000 2.246 536 E HA 0.476 4.826 4.350 0.000 0.000 0.266 536 E C -1.488 175.517 176.600 0.675 0.000 0.880 536 E CA -0.281 56.294 56.400 0.292 0.000 0.762 536 E CB 1.740 31.424 29.700 -0.027 0.000 1.180 536 E HN 0.738 nan 8.360 nan 0.000 0.416 537 W N 1.924 123.513 121.300 0.483 0.000 3.033 537 W HA 0.698 5.358 4.660 0.000 0.000 0.336 537 W C -1.113 175.577 176.519 0.285 0.000 1.173 537 W CA -1.133 56.469 57.345 0.428 0.000 1.185 537 W CB 1.346 30.962 29.460 0.260 0.000 1.425 537 W HN 0.303 nan 8.180 nan 0.000 0.536 538 R N 2.035 122.594 120.500 0.099 0.000 2.584 538 R HA 0.656 4.996 4.340 0.000 0.000 0.276 538 R C -1.020 175.226 176.300 -0.089 0.000 1.046 538 R CA -0.779 55.141 56.100 -0.300 0.000 0.906 538 R CB 2.014 31.528 30.300 -1.310 0.000 1.215 538 R HN 0.882 nan 8.270 nan 0.000 0.449 539 A N 3.287 126.038 122.820 -0.115 0.000 2.450 539 A HA 0.240 4.560 4.320 0.000 0.000 0.255 539 A C 0.031 177.390 177.584 -0.375 0.000 1.096 539 A CA -0.369 51.397 52.037 -0.451 0.000 0.778 539 A CB 0.717 19.489 19.000 -0.380 0.000 1.031 539 A HN 0.507 nan 8.150 nan 0.000 0.494 540 V N 3.190 122.874 119.914 -0.383 0.000 2.452 540 V HA 0.347 4.467 4.120 0.000 0.000 0.286 540 V C 1.498 177.458 176.094 -0.223 0.000 0.995 540 V CA 2.199 64.336 62.300 -0.271 0.000 1.116 540 V CB -0.215 31.475 31.823 -0.223 0.000 0.954 540 V HN 1.743 nan 8.190 nan 0.000 0.473 541 G N 3.958 112.637 108.800 -0.202 0.000 2.260 541 G HA2 -0.117 3.843 3.960 0.000 0.000 0.179 541 G HA3 -0.117 3.843 3.960 0.000 0.000 0.179 541 G C 0.038 174.841 174.900 -0.162 0.000 1.002 541 G CA -0.382 44.625 45.100 -0.156 0.000 0.677 541 G HN 0.553 nan 8.290 nan 0.000 0.486 542 E N 0.351 120.422 120.200 -0.214 0.000 2.280 542 E HA 0.550 4.900 4.350 0.000 0.000 0.261 542 E C 0.959 177.410 176.600 -0.250 0.000 1.088 542 E CA -0.284 55.988 56.400 -0.214 0.000 0.915 542 E CB 1.049 30.607 29.700 -0.238 0.000 1.141 542 E HN 0.507 nan 8.360 nan 0.000 0.433 543 E N -0.256 119.815 120.200 -0.215 0.000 2.152 543 E HA 0.093 4.443 4.350 0.000 0.000 0.195 543 E C 0.358 176.830 176.600 -0.214 0.000 0.934 543 E CA 0.128 56.423 56.400 -0.176 0.000 0.869 543 E CB 0.275 29.917 29.700 -0.097 0.000 0.842 543 E HN 0.147 nan 8.360 nan 0.000 0.472 544 V N 1.614 121.396 119.914 -0.220 0.000 2.811 544 V HA 0.015 4.135 4.120 0.000 0.000 0.302 544 V C -0.581 175.283 176.094 -0.382 0.000 1.063 544 V CA -0.153 62.025 62.300 -0.204 0.000 1.088 544 V CB 0.187 31.880 31.823 -0.216 0.000 0.982 544 V HN 0.165 nan 8.190 nan 0.000 0.485 545 W N 2.036 123.132 121.300 -0.340 0.000 2.478 545 W HA 0.498 5.158 4.660 0.000 0.000 0.318 545 W C 0.355 176.523 176.519 -0.586 0.000 1.062 545 W CA -0.411 56.697 57.345 -0.396 0.000 1.210 545 W CB 0.532 29.844 29.460 -0.248 0.000 1.325 545 W HN 0.545 nan 8.180 nan 0.000 0.496 546 H N 1.559 120.346 119.070 -0.471 0.000 2.562 546 H HA 0.426 4.982 4.556 0.000 0.000 0.352 546 H C 0.346 175.059 175.328 -1.024 0.000 1.125 546 H CA 0.223 55.751 56.048 -0.866 0.000 1.379 546 H CB 1.443 30.343 29.762 -1.436 0.000 1.464 546 H HN 0.424 nan 8.280 nan 0.000 0.563 547 S N 1.682 117.045 115.700 -0.561 0.000 2.697 547 S HA 0.721 5.191 4.470 0.000 0.000 0.289 547 S C -0.774 173.803 174.600 -0.040 0.000 1.149 547 S CA -0.971 57.046 58.200 -0.306 0.000 0.850 547 S CB 3.300 66.335 63.200 -0.276 0.000 1.151 547 S HN 0.502 nan 8.310 nan 0.000 0.491 548 K N -0.491 119.901 120.400 -0.013 0.000 2.610 548 K HA 0.431 4.751 4.320 0.000 0.000 0.267 548 K C -2.548 173.886 176.600 -0.277 0.000 0.943 548 K CA -0.294 55.958 56.287 -0.058 0.000 0.862 548 K CB 0.791 33.354 32.500 0.106 0.000 1.376 548 K HN 0.792 nan 8.250 nan 0.000 0.412 549 W N 3.601 124.811 121.300 -0.150 0.000 2.381 549 W HA 0.506 5.166 4.660 0.000 0.000 0.329 549 W C -0.441 175.889 176.519 -0.316 0.000 1.157 549 W CA -0.120 57.163 57.345 -0.104 0.000 1.240 549 W CB 0.937 30.370 29.460 -0.044 0.000 1.199 549 W HN 0.354 nan 8.180 nan 0.000 0.579 550 Y N 1.158 121.683 120.300 0.375 0.000 2.442 550 Y HA 0.145 4.696 4.550 0.000 0.000 0.344 550 Y C -0.100 175.968 175.900 0.281 0.000 0.976 550 Y CA -1.361 56.901 58.100 0.270 0.000 1.040 550 Y CB 1.487 40.078 38.460 0.217 0.000 1.228 550 Y HN 0.307 nan 8.280 nan 0.000 0.451 551 D N 1.860 122.461 120.400 0.336 0.000 2.417 551 D HA 0.255 4.895 4.640 0.000 0.000 0.250 551 D C 0.928 177.416 176.300 0.313 0.000 1.166 551 D CA 0.535 54.681 54.000 0.242 0.000 0.881 551 D CB 1.494 42.391 40.800 0.162 0.000 1.164 551 D HN 0.688 nan 8.370 nan 0.000 0.467 552 A N 4.780 127.759 122.820 0.266 0.000 1.908 552 A HA -0.219 4.101 4.320 0.000 0.000 0.218 552 A C 2.013 179.774 177.584 0.296 0.000 1.181 552 A CA 1.495 53.744 52.037 0.352 0.000 0.627 552 A CB -0.423 18.649 19.000 0.121 0.000 0.818 552 A HN 0.704 nan 8.150 nan 0.000 0.445 553 K N -0.856 119.651 120.400 0.179 0.000 2.057 553 K HA -0.165 4.155 4.320 0.000 0.000 0.207 553 K C 2.167 178.846 176.600 0.132 0.000 1.049 553 K CA 1.654 58.020 56.287 0.133 0.000 0.931 553 K CB -0.104 32.449 32.500 0.087 0.000 0.714 553 K HN 0.679 nan 8.250 nan 0.000 0.440 554 E N -0.112 120.178 120.200 0.149 0.000 2.072 554 E HA -0.135 4.215 4.350 0.000 0.000 0.190 554 E C 1.879 178.566 176.600 0.146 0.000 0.982 554 E CA 0.786 57.265 56.400 0.132 0.000 0.803 554 E CB 0.009 29.792 29.700 0.139 0.000 0.755 554 E HN 0.328 nan 8.360 nan 0.000 0.453 555 A N 0.496 123.448 122.820 0.220 0.000 1.908 555 A HA -0.197 4.123 4.320 0.000 0.000 0.218 555 A C 2.321 179.984 177.584 0.132 0.000 1.181 555 A CA 2.023 54.194 52.037 0.224 0.000 0.627 555 A CB -0.554 18.667 19.000 0.368 0.000 0.818 555 A HN 0.241 nan 8.150 nan 0.000 0.445 556 S N -0.973 114.811 115.700 0.140 0.000 2.428 556 S HA 0.034 4.505 4.470 0.000 0.000 0.230 556 S C 1.727 176.321 174.600 -0.011 0.000 1.014 556 S CA 1.150 59.362 58.200 0.020 0.000 0.957 556 S CB -0.231 63.018 63.200 0.081 0.000 0.784 556 S HN 0.559 nan 8.310 nan 0.000 0.499 557 M N 0.547 120.163 119.600 0.027 0.000 2.618 557 M HA 0.101 4.581 4.480 0.000 0.000 0.240 557 M C 1.319 177.617 176.300 -0.002 0.000 1.123 557 M CA 0.689 55.995 55.300 0.011 0.000 1.060 557 M CB 0.171 32.788 32.600 0.029 0.000 1.535 557 M HN 0.173 nan 8.290 nan 0.000 0.507 558 E N -1.122 119.074 120.200 -0.007 0.000 2.364 558 E HA 0.174 4.524 4.350 0.000 0.000 0.203 558 E C 1.475 178.039 176.600 -0.060 0.000 0.888 558 E CA 0.927 57.317 56.400 -0.017 0.000 0.989 558 E CB 0.824 30.530 29.700 0.009 0.000 0.985 558 E HN 0.482 nan 8.360 nan 0.000 0.499 559 G N 2.213 110.947 108.800 -0.110 0.000 2.225 559 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 559 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 559 G C 0.544 175.327 174.900 -0.195 0.000 0.988 559 G CA 0.811 45.782 45.100 -0.214 0.000 0.625 559 G HN 0.342 nan 8.290 nan 0.000 0.527 560 I N -2.149 118.381 120.570 -0.066 0.000 3.145 560 I HA 0.905 5.075 4.170 0.000 0.000 0.313 560 I C -0.190 175.917 176.117 -0.018 0.000 1.122 560 I CA -1.469 59.822 61.300 -0.014 0.000 0.987 560 I CB 2.476 40.443 38.000 -0.054 0.000 1.236 560 I HN 0.600 nan 8.210 nan 0.000 0.453 561 V N -0.992 118.835 119.914 -0.145 0.000 2.668 561 V HA 0.596 4.716 4.120 0.000 0.000 0.304 561 V C -0.586 175.279 176.094 -0.383 0.000 1.071 561 V CA -0.222 61.821 62.300 -0.428 0.000 0.894 561 V CB 1.105 32.392 31.823 -0.894 0.000 1.008 561 V HN 0.849 nan 8.190 nan 0.000 0.425 562 T N 7.059 121.461 114.554 -0.253 0.000 2.756 562 T HA 0.614 4.964 4.350 0.000 0.000 0.290 562 T C 0.178 174.802 174.700 -0.126 0.000 0.985 562 T CA -0.188 61.814 62.100 -0.164 0.000 0.955 562 T CB 0.729 69.559 68.868 -0.062 0.000 0.930 562 T HN 0.924 nan 8.240 nan 0.000 0.451 563 I N 2.254 122.658 120.570 -0.277 0.000 2.472 563 I HA 0.752 4.922 4.170 0.000 0.000 0.290 563 I C 0.214 176.101 176.117 -0.384 0.000 1.016 563 I CA -0.899 60.138 61.300 -0.437 0.000 1.348 563 I CB 0.771 38.250 38.000 -0.869 0.000 1.417 563 I HN 0.363 nan 8.210 nan 0.000 0.521 564 V N 1.584 121.302 119.914 -0.326 0.000 3.182 564 V HA 0.894 5.014 4.120 0.000 0.000 0.311 564 V C 0.864 176.856 176.094 -0.171 0.000 1.221 564 V CA -0.264 61.920 62.300 -0.193 0.000 1.060 564 V CB 0.686 32.461 31.823 -0.080 0.000 1.164 564 V HN 1.293 nan 8.190 nan 0.000 0.466 565 G N 0.249 109.002 108.800 -0.079 0.000 2.249 565 G HA2 -0.190 3.770 3.960 0.000 0.000 0.273 565 G HA3 -0.190 3.770 3.960 0.000 0.000 0.273 565 G C -0.258 174.634 174.900 -0.013 0.000 1.036 565 G CA 0.800 45.885 45.100 -0.025 0.000 0.824 565 G HN 0.925 nan 8.290 nan 0.000 0.504 566 L N -1.025 120.162 121.223 -0.060 0.000 2.416 566 L HA 0.507 4.847 4.340 0.000 0.000 0.262 566 L C 0.996 177.937 176.870 0.118 0.000 1.093 566 L CA -0.824 54.007 54.840 -0.015 0.000 0.801 566 L CB 0.798 42.725 42.059 -0.221 0.000 1.191 566 L HN 0.003 nan 8.230 nan 0.000 0.459 567 K N 1.537 122.097 120.400 0.267 0.000 2.174 567 K HA 0.342 4.662 4.320 0.000 0.000 0.275 567 K C -2.389 174.333 176.600 0.202 0.000 1.015 567 K CA -1.660 54.744 56.287 0.196 0.000 0.933 567 K CB 0.946 33.548 32.500 0.170 0.000 1.025 567 K HN 0.203 nan 8.250 nan 0.000 0.463 568 P HA -0.023 nan 4.420 nan 0.000 0.271 568 P C -0.994 176.371 177.300 0.108 0.000 1.218 568 P CA 0.174 63.343 63.100 0.116 0.000 0.780 568 P CB 0.394 32.138 31.700 0.074 0.000 0.901 569 E N -1.186 119.082 120.200 0.113 0.000 2.320 569 E HA -0.152 4.198 4.350 0.000 0.000 0.234 569 E C -0.731 175.899 176.600 0.049 0.000 1.183 569 E CA 0.618 57.065 56.400 0.078 0.000 0.713 569 E CB -1.937 27.791 29.700 0.046 0.000 1.226 569 E HN 0.430 nan 8.360 nan 0.000 0.382 570 T N 0.207 114.807 114.554 0.078 0.000 2.893 570 T HA 0.379 4.729 4.350 0.000 0.000 0.291 570 T C 0.007 174.623 174.700 -0.141 0.000 1.028 570 T CA -0.641 61.407 62.100 -0.087 0.000 0.995 570 T CB 1.961 70.719 68.868 -0.184 0.000 1.051 570 T HN -0.043 nan 8.240 nan 0.000 0.470 571 T N 2.884 117.270 114.554 -0.281 0.000 2.817 571 T HA 0.545 4.895 4.350 0.000 0.000 0.293 571 T C -1.041 173.343 174.700 -0.527 0.000 0.964 571 T CA -0.130 61.806 62.100 -0.273 0.000 1.085 571 T CB 0.123 68.875 68.868 -0.194 0.000 0.921 571 T HN 0.401 nan 8.240 nan 0.000 0.502 572 Y N 0.384 120.353 120.300 -0.552 0.000 2.605 572 Y HA 0.644 5.194 4.550 0.000 0.000 0.343 572 Y C 0.019 175.536 175.900 -0.640 0.000 1.036 572 Y CA -1.215 56.486 58.100 -0.664 0.000 1.065 572 Y CB 1.849 39.716 38.460 -0.987 0.000 1.288 572 Y HN 0.743 nan 8.280 nan 0.000 0.481 573 A N 1.206 123.947 122.820 -0.131 0.000 2.386 573 A HA 0.807 5.127 4.320 0.000 0.000 0.311 573 A C -1.770 176.008 177.584 0.324 0.000 1.068 573 A CA -0.754 51.309 52.037 0.043 0.000 0.743 573 A CB 1.597 20.615 19.000 0.030 0.000 1.258 573 A HN 0.619 nan 8.150 nan 0.000 0.429 574 V N 3.380 123.552 119.914 0.430 0.000 2.888 574 V HA 0.922 5.042 4.120 0.000 0.000 0.309 574 V C -0.956 175.343 176.094 0.342 0.000 1.114 574 V CA -0.617 61.995 62.300 0.519 0.000 0.940 574 V CB 1.994 34.149 31.823 0.554 0.000 1.021 574 V HN 1.289 nan 8.190 nan 0.000 0.426 575 R N 5.197 125.847 120.500 0.251 0.000 2.739 575 R HA 0.774 5.115 4.340 0.000 0.000 0.271 575 R C -2.221 174.083 176.300 0.006 0.000 1.010 575 R CA -0.955 55.186 56.100 0.068 0.000 0.897 575 R CB 2.021 32.287 30.300 -0.056 0.000 1.236 575 R HN 0.613 nan 8.270 nan 0.000 0.466 576 L N 0.412 121.610 121.223 -0.040 0.000 2.301 576 L HA 0.927 5.267 4.340 0.000 0.000 0.264 576 L C -0.703 176.146 176.870 -0.034 0.000 1.016 576 L CA -1.068 53.733 54.840 -0.066 0.000 0.821 576 L CB 2.316 44.273 42.059 -0.170 0.000 1.346 576 L HN 0.986 nan 8.230 nan 0.000 0.429 577 A N 0.831 123.658 122.820 0.011 0.000 2.572 577 A HA 0.895 5.216 4.320 0.000 0.000 0.295 577 A C -1.445 176.213 177.584 0.123 0.000 1.072 577 A CA -0.415 51.647 52.037 0.041 0.000 0.691 577 A CB 1.790 20.777 19.000 -0.022 0.000 1.291 577 A HN 0.712 nan 8.150 nan 0.000 0.404 578 A N 0.657 123.532 122.820 0.092 0.000 2.330 578 A HA 0.734 5.054 4.320 0.000 0.000 0.327 578 A C -0.971 176.611 177.584 -0.003 0.000 1.155 578 A CA -0.413 51.608 52.037 -0.025 0.000 0.803 578 A CB 0.874 19.868 19.000 -0.010 0.000 1.208 578 A HN 1.722 nan 8.150 nan 0.000 0.477 579 L N 3.482 124.690 121.223 -0.024 0.000 2.313 579 L HA 0.584 4.924 4.340 0.000 0.000 0.283 579 L C -0.467 176.370 176.870 -0.055 0.000 1.013 579 L CA -0.283 54.574 54.840 0.027 0.000 0.816 579 L CB 1.300 43.436 42.059 0.128 0.000 1.236 579 L HN 0.895 nan 8.230 nan 0.000 0.419 580 N N 2.824 121.501 118.700 -0.039 0.000 2.653 580 N HA 0.421 5.162 4.740 0.000 0.000 0.294 580 N C 0.788 176.271 175.510 -0.045 0.000 1.305 580 N CA -0.307 52.715 53.050 -0.048 0.000 0.827 580 N CB 0.627 39.095 38.487 -0.031 0.000 1.415 580 N HN 0.511 nan 8.380 nan 0.000 0.546 581 G N 0.371 109.146 108.800 -0.043 0.000 2.547 581 G HA2 -0.320 3.640 3.960 0.000 0.000 0.221 581 G HA3 -0.320 3.640 3.960 0.000 0.000 0.221 581 G C 1.157 176.038 174.900 -0.032 0.000 1.140 581 G CA 0.909 45.984 45.100 -0.041 0.000 0.760 581 G HN 0.558 nan 8.290 nan 0.000 0.583 582 K N 0.517 120.904 120.400 -0.022 0.000 2.097 582 K HA 0.156 4.476 4.320 0.000 0.000 0.205 582 K C 1.391 177.984 176.600 -0.011 0.000 1.050 582 K CA 1.046 57.325 56.287 -0.014 0.000 0.938 582 K CB -0.278 32.217 32.500 -0.008 0.000 0.718 582 K HN 0.514 nan 8.250 nan 0.000 0.442 583 G N -0.081 108.714 108.800 -0.008 0.000 2.344 583 G HA2 0.188 4.148 3.960 0.000 0.000 0.282 583 G HA3 0.188 4.148 3.960 0.000 0.000 0.282 583 G C -2.060 172.855 174.900 0.025 0.000 1.281 583 G CA -0.870 44.233 45.100 0.005 0.000 0.877 583 G HN 0.023 nan 8.290 nan 0.000 0.494 584 L N 1.551 122.804 121.223 0.049 0.000 2.312 584 L HA 0.733 5.073 4.340 0.000 0.000 0.281 584 L C 1.139 178.032 176.870 0.038 0.000 1.070 584 L CA 0.643 55.527 54.840 0.073 0.000 0.805 584 L CB 0.980 43.103 42.059 0.108 0.000 1.174 584 L HN 1.086 nan 8.230 nan 0.000 0.434 585 G N 3.102 111.924 108.800 0.036 0.000 2.543 585 G HA2 0.278 4.238 3.960 0.000 0.000 0.290 585 G HA3 0.278 4.238 3.960 0.000 0.000 0.290 585 G C -0.609 174.298 174.900 0.011 0.000 1.310 585 G CA -0.641 44.473 45.100 0.024 0.000 1.025 585 G HN 0.655 nan 8.290 nan 0.000 0.502 586 E N -0.331 119.874 120.200 0.009 0.000 2.392 586 E HA 0.108 4.458 4.350 0.000 0.000 0.264 586 E C 0.438 177.030 176.600 -0.012 0.000 1.024 586 E CA 0.132 56.529 56.400 -0.006 0.000 0.903 586 E CB 1.129 30.829 29.700 0.000 0.000 0.963 586 E HN 0.405 nan 8.360 nan 0.000 0.432 587 I N -0.498 120.045 120.570 -0.045 0.000 2.581 587 I HA 0.174 4.344 4.170 0.000 0.000 0.288 587 I C 0.755 176.847 176.117 -0.042 0.000 1.047 587 I CA -0.817 60.445 61.300 -0.065 0.000 1.374 587 I CB 1.014 38.928 38.000 -0.144 0.000 1.423 587 I HN 0.351 nan 8.210 nan 0.000 0.549 588 S N 4.185 119.869 115.700 -0.027 0.000 2.606 588 S HA 0.481 4.951 4.470 0.000 0.000 0.257 588 S C 0.377 174.975 174.600 -0.004 0.000 1.327 588 S CA -0.433 57.767 58.200 0.000 0.000 0.984 588 S CB 0.826 64.035 63.200 0.016 0.000 0.941 588 S HN 1.029 nan 8.310 nan 0.000 0.576 589 A N 0.528 123.361 122.820 0.021 0.000 2.425 589 A HA 0.588 4.908 4.320 0.000 0.000 0.249 589 A C 0.656 178.274 177.584 0.057 0.000 1.084 589 A CA -0.201 51.855 52.037 0.032 0.000 0.781 589 A CB -0.579 18.445 19.000 0.039 0.000 1.019 589 A HN 1.592 nan 8.150 nan 0.000 0.490 590 A N 2.738 125.607 122.820 0.082 0.000 2.457 590 A HA 0.474 4.794 4.320 0.000 0.000 0.298 590 A C 0.778 178.455 177.584 0.154 0.000 1.288 590 A CA 0.299 52.426 52.037 0.151 0.000 0.956 590 A CB -0.547 18.595 19.000 0.236 0.000 1.135 590 A HN 1.116 nan 8.150 nan 0.000 0.535 591 S N 1.801 117.601 115.700 0.167 0.000 2.564 591 S HA 0.287 4.757 4.470 0.000 0.000 0.278 591 S C -0.006 174.717 174.600 0.205 0.000 1.333 591 S CA -0.295 58.007 58.200 0.170 0.000 1.048 591 S CB 0.527 63.831 63.200 0.173 0.000 0.900 591 S HN 0.774 nan 8.310 nan 0.000 0.505 592 E N 2.652 122.950 120.200 0.164 0.000 2.199 592 E HA 0.627 4.977 4.350 0.000 0.000 0.269 592 E C -1.043 175.662 176.600 0.175 0.000 0.899 592 E CA -0.793 55.663 56.400 0.093 0.000 0.772 592 E CB 0.876 30.595 29.700 0.032 0.000 1.155 592 E HN 0.573 nan 8.360 nan 0.000 0.408 593 F N 1.188 121.190 119.950 0.087 0.000 2.685 593 F HA 0.614 5.141 4.527 0.000 0.000 0.315 593 F C -1.610 174.249 175.800 0.098 0.000 1.126 593 F CA -1.184 56.856 58.000 0.066 0.000 0.950 593 F CB 1.284 40.306 39.000 0.037 0.000 1.360 593 F HN 0.254 nan 8.300 nan 0.000 0.469 594 K N 1.454 122.073 120.400 0.365 0.000 2.471 594 K HA 0.466 4.786 4.320 0.000 0.000 0.252 594 K C -0.884 175.920 176.600 0.339 0.000 0.938 594 K CA -0.584 55.855 56.287 0.254 0.000 0.796 594 K CB 1.926 34.494 32.500 0.113 0.000 1.161 594 K HN 1.004 nan 8.250 nan 0.000 0.425 595 T N 0.589 115.362 114.554 0.366 0.000 2.898 595 T HA 0.150 4.500 4.350 0.000 0.000 0.301 595 T C 0.337 175.134 174.700 0.163 0.000 1.049 595 T CA -0.545 61.716 62.100 0.269 0.000 1.095 595 T CB 0.923 69.967 68.868 0.294 0.000 0.976 595 T HN 0.545 nan 8.240 nan 0.000 0.539 596 Q N 2.097 121.975 119.800 0.129 0.000 2.382 596 Q HA 0.329 4.669 4.340 0.000 0.000 0.229 596 Q C -2.122 173.931 176.000 0.089 0.000 1.006 596 Q CA -1.869 53.996 55.803 0.103 0.000 0.916 596 Q CB 0.382 29.187 28.738 0.111 0.000 1.235 596 Q HN 0.572 nan 8.270 nan 0.000 0.512 597 P HA 0.068 nan 4.420 nan 0.000 0.279 597 P C -0.715 176.610 177.300 0.042 0.000 1.252 597 P CA -0.386 62.744 63.100 0.051 0.000 0.811 597 P CB 0.882 32.606 31.700 0.039 0.000 1.035 598 V N -0.030 119.903 119.914 0.032 0.000 2.508 598 V HA 0.536 4.656 4.120 0.000 0.000 0.281 598 V C 0.393 176.494 176.094 0.012 0.000 1.041 598 V CA -0.305 62.006 62.300 0.018 0.000 1.016 598 V CB 0.065 31.895 31.823 0.012 0.000 0.984 598 V HN 0.589 nan 8.190 nan 0.000 0.478 599 R N 3.152 123.655 120.500 0.006 0.000 2.873 599 R HA 0.521 4.861 4.340 0.000 0.000 0.264 599 R C -0.054 176.243 176.300 -0.005 0.000 1.026 599 R CA -0.550 55.552 56.100 0.004 0.000 1.002 599 R CB 1.329 31.634 30.300 0.008 0.000 1.174 599 R HN 0.858 nan 8.270 nan 0.000 0.488 600 E N 2.041 122.239 120.200 -0.004 0.000 2.422 600 E HA 0.143 4.493 4.350 0.000 0.000 0.260 600 E C -2.088 174.505 176.600 -0.012 0.000 1.108 600 E CA -1.465 54.929 56.400 -0.009 0.000 0.943 600 E CB 0.091 29.790 29.700 -0.003 0.000 0.961 600 E HN 0.467 nan 8.360 nan 0.000 0.443 601 P HA -0.027 nan 4.420 nan 0.000 0.272 601 P C -0.652 176.648 177.300 -0.000 0.000 1.223 601 P CA -0.110 62.977 63.100 -0.022 0.000 0.784 601 P CB 0.704 32.376 31.700 -0.046 0.000 0.923 602 S N 0.706 116.410 115.700 0.006 0.000 2.652 602 S HA 0.667 5.137 4.470 0.000 0.000 0.270 602 S C 0.059 174.684 174.600 0.041 0.000 1.243 602 S CA -0.807 57.406 58.200 0.021 0.000 0.999 602 S CB 0.541 63.751 63.200 0.015 0.000 0.973 602 S HN 0.548 nan 8.310 nan 0.000 0.544 603 A N 2.104 124.956 122.820 0.052 0.000 2.407 603 A HA 0.604 4.924 4.320 0.000 0.000 0.248 603 A C -2.009 175.620 177.584 0.075 0.000 1.082 603 A CA -1.483 50.600 52.037 0.076 0.000 0.785 603 A CB -0.609 18.436 19.000 0.075 0.000 1.020 603 A HN 0.762 nan 8.150 nan 0.000 0.489 604 P HA 0.283 nan 4.420 nan 0.000 0.279 604 P C -0.885 176.429 177.300 0.024 0.000 1.252 604 P CA -0.443 62.704 63.100 0.078 0.000 0.811 604 P CB 0.926 32.697 31.700 0.118 0.000 1.035 605 K N 1.361 121.758 120.400 -0.004 0.000 2.174 605 K HA 0.471 4.791 4.320 0.000 0.000 0.275 605 K C -0.158 176.408 176.600 -0.056 0.000 1.015 605 K CA -0.580 55.694 56.287 -0.022 0.000 0.933 605 K CB 0.556 33.044 32.500 -0.021 0.000 1.025 605 K HN 0.438 nan 8.250 nan 0.000 0.463 606 L N 1.813 122.998 121.223 -0.063 0.000 2.342 606 L HA 0.450 4.790 4.340 0.000 0.000 0.271 606 L C -0.321 176.439 176.870 -0.184 0.000 1.008 606 L CA -0.651 54.098 54.840 -0.151 0.000 0.818 606 L CB 1.787 43.746 42.059 -0.167 0.000 1.296 606 L HN 0.675 nan 8.230 nan 0.000 0.427 607 E N 1.279 121.303 120.200 -0.293 0.000 2.260 607 E HA 0.474 4.824 4.350 0.000 0.000 0.266 607 E C -0.797 175.559 176.600 -0.406 0.000 0.887 607 E CA -0.615 55.635 56.400 -0.249 0.000 0.777 607 E CB 2.017 31.633 29.700 -0.140 0.000 1.205 607 E HN 0.729 nan 8.360 nan 0.000 0.414 608 G N 2.944 111.503 108.800 -0.401 0.000 2.444 608 G HA2 0.328 4.289 3.960 0.000 0.000 0.268 608 G HA3 0.328 4.289 3.960 0.000 0.000 0.268 608 G C -0.794 174.018 174.900 -0.147 0.000 1.203 608 G CA -0.153 44.735 45.100 -0.353 0.000 0.835 608 G HN 0.508 nan 8.290 nan 0.000 0.543 609 Q N 0.190 119.886 119.800 -0.173 0.000 2.462 609 Q HA 0.342 4.682 4.340 0.000 0.000 0.285 609 Q C -0.393 175.524 176.000 -0.138 0.000 1.035 609 Q CA -0.913 54.813 55.803 -0.128 0.000 0.799 609 Q CB 2.182 30.832 28.738 -0.146 0.000 1.452 609 Q HN 0.594 nan 8.270 nan 0.000 0.404 610 R N 0.154 120.594 120.500 -0.101 0.000 2.643 610 R HA 0.336 4.676 4.340 0.000 0.000 0.270 610 R C 0.272 176.497 176.300 -0.125 0.000 1.061 610 R CA 0.649 56.690 56.100 -0.098 0.000 1.107 610 R CB 0.587 30.852 30.300 -0.060 0.000 0.999 610 R HN 0.706 nan 8.270 nan 0.000 0.460 611 G N 0.164 108.885 108.800 -0.131 0.000 2.795 611 G HA2 0.063 4.023 3.960 0.000 0.000 0.267 611 G HA3 0.063 4.023 3.960 0.000 0.000 0.267 611 G C 0.464 175.309 174.900 -0.093 0.000 1.362 611 G CA -0.460 44.559 45.100 -0.135 0.000 1.048 611 G HN 0.768 nan 8.290 nan 0.000 0.547 612 E N -0.881 119.270 120.200 -0.082 0.000 2.153 612 E HA -0.036 4.314 4.350 0.000 0.000 0.194 612 E C -0.275 176.311 176.600 -0.023 0.000 0.988 612 E CA 1.057 57.429 56.400 -0.047 0.000 0.811 612 E CB -0.041 29.637 29.700 -0.037 0.000 0.746 612 E HN 0.363 nan 8.360 nan 0.000 0.466 613 D N -1.099 119.278 120.400 -0.038 0.000 2.592 613 D HA 0.179 4.819 4.640 0.000 0.000 0.263 613 D C 0.649 176.921 176.300 -0.047 0.000 1.132 613 D CA -0.277 53.726 54.000 0.004 0.000 0.996 613 D CB 1.373 42.199 40.800 0.043 0.000 1.442 613 D HN 0.097 nan 8.370 nan 0.000 0.486 614 G N 0.016 108.839 108.800 0.038 0.000 2.470 614 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 614 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 614 G C 0.807 175.522 174.900 -0.308 0.000 1.121 614 G CA 0.525 45.630 45.100 0.009 0.000 0.766 614 G HN 0.655 nan 8.290 nan 0.000 0.553 615 N N -0.918 117.345 118.700 -0.729 0.000 2.295 615 N HA 0.187 4.927 4.740 0.000 0.000 0.221 615 N C 0.044 175.281 175.510 -0.456 0.000 1.129 615 N CA 0.122 52.655 53.050 -0.861 0.000 0.836 615 N CB 0.389 37.927 38.487 -1.583 0.000 1.040 615 N HN 0.214 nan 8.380 nan 0.000 0.494 616 S N 0.008 115.518 115.700 -0.317 0.000 2.541 616 S HA 0.550 5.020 4.470 0.000 0.000 0.271 616 S C -1.033 173.387 174.600 -0.301 0.000 1.133 616 S CA -0.911 57.117 58.200 -0.287 0.000 0.876 616 S CB 2.128 65.192 63.200 -0.227 0.000 1.105 616 S HN 0.237 nan 8.310 nan 0.000 0.470 617 I N 0.939 121.261 120.570 -0.413 0.000 2.769 617 I HA 0.590 4.760 4.170 0.000 0.000 0.298 617 I C -1.428 174.452 176.117 -0.395 0.000 1.128 617 I CA -0.832 60.181 61.300 -0.477 0.000 1.031 617 I CB 2.130 39.591 38.000 -0.898 0.000 1.235 617 I HN 0.917 nan 8.210 nan 0.000 0.423 618 K N 6.348 126.556 120.400 -0.319 0.000 2.307 618 K HA 0.564 4.884 4.320 0.000 0.000 0.263 618 K C -1.785 174.639 176.600 -0.294 0.000 0.973 618 K CA -0.563 55.573 56.287 -0.253 0.000 0.846 618 K CB 1.662 34.031 32.500 -0.219 0.000 1.100 618 K HN 0.452 nan 8.250 nan 0.000 0.438 619 V N 4.518 124.269 119.914 -0.270 0.000 2.311 619 V HA 0.198 4.318 4.120 0.000 0.000 0.275 619 V C -0.351 175.613 176.094 -0.216 0.000 1.022 619 V CA -0.941 61.153 62.300 -0.343 0.000 0.830 619 V CB 0.625 32.239 31.823 -0.350 0.000 1.012 619 V HN 0.812 nan 8.190 nan 0.000 0.452 620 N N 4.625 123.193 118.700 -0.219 0.000 2.514 620 N HA 0.536 5.276 4.740 0.000 0.000 0.277 620 N C -0.853 174.557 175.510 -0.168 0.000 1.126 620 N CA -0.600 52.367 53.050 -0.139 0.000 0.978 620 N CB 1.219 39.627 38.487 -0.132 0.000 1.106 620 N HN 0.528 nan 8.380 nan 0.000 0.461 621 L N 2.867 123.996 121.223 -0.157 0.000 2.307 621 L HA 0.482 4.822 4.340 0.000 0.000 0.282 621 L C -0.292 176.497 176.870 -0.135 0.000 1.051 621 L CA -0.631 54.092 54.840 -0.194 0.000 0.804 621 L CB 1.034 42.895 42.059 -0.330 0.000 1.197 621 L HN 0.425 nan 8.230 nan 0.000 0.431 622 I N 3.154 123.662 120.570 -0.104 0.000 2.359 622 I HA 0.226 4.396 4.170 0.000 0.000 0.284 622 I C -0.166 175.930 176.117 -0.034 0.000 1.018 622 I CA -0.856 60.407 61.300 -0.061 0.000 1.173 622 I CB 1.339 39.310 38.000 -0.049 0.000 1.326 622 I HN 0.491 nan 8.210 nan 0.000 0.462 623 K N 4.934 125.324 120.400 -0.016 0.000 2.414 623 K HA 0.196 4.516 4.320 0.000 0.000 0.272 623 K C -0.150 176.465 176.600 0.026 0.000 0.993 623 K CA 0.030 56.337 56.287 0.033 0.000 0.964 623 K CB 0.408 32.936 32.500 0.046 0.000 0.925 623 K HN 0.370 nan 8.250 nan 0.000 0.487 624 Q N 0.646 120.472 119.800 0.044 0.000 2.587 624 Q HA 0.168 4.508 4.340 0.000 0.000 0.293 624 Q C -0.999 175.003 176.000 0.004 0.000 1.083 624 Q CA -0.994 54.820 55.803 0.019 0.000 0.792 624 Q CB 1.199 29.953 28.738 0.027 0.000 1.484 624 Q HN 0.621 nan 8.270 nan 0.000 0.446 625 D N 1.537 121.927 120.400 -0.017 0.000 2.658 625 D HA -0.114 4.526 4.640 0.000 0.000 0.230 625 D C 0.180 176.460 176.300 -0.034 0.000 1.118 625 D CA 0.529 54.505 54.000 -0.041 0.000 0.848 625 D CB 0.545 41.322 40.800 -0.039 0.000 1.160 625 D HN 0.471 nan 8.370 nan 0.000 0.497 626 D N 2.297 122.665 120.400 -0.053 0.000 2.339 626 D HA 0.173 4.813 4.640 0.000 0.000 0.217 626 D C 1.449 177.718 176.300 -0.052 0.000 1.050 626 D CA 0.408 54.376 54.000 -0.053 0.000 0.856 626 D CB 0.004 40.764 40.800 -0.067 0.000 0.922 626 D HN 0.560 nan 8.370 nan 0.000 0.518 627 G N -0.770 108.001 108.800 -0.048 0.000 2.175 627 G HA2 -0.090 3.870 3.960 0.000 0.000 0.244 627 G HA3 -0.090 3.870 3.960 0.000 0.000 0.244 627 G C 1.160 176.041 174.900 -0.031 0.000 0.982 627 G CA 0.176 45.256 45.100 -0.033 0.000 0.641 627 G HN 1.383 nan 8.290 nan 0.000 0.527 628 G N -1.751 107.019 108.800 -0.051 0.000 2.184 628 G HA2 0.244 4.204 3.960 0.000 0.000 0.206 628 G HA3 0.244 4.204 3.960 0.000 0.000 0.206 628 G C 0.209 175.090 174.900 -0.032 0.000 0.995 628 G CA 1.364 46.442 45.100 -0.038 0.000 0.651 628 G HN 2.248 nan 8.290 nan 0.000 0.511 629 S N 0.410 116.085 115.700 -0.043 0.000 2.548 629 S HA 0.744 5.214 4.470 0.000 0.000 0.276 629 S C -2.854 171.710 174.600 -0.061 0.000 1.129 629 S CA -0.877 57.297 58.200 -0.042 0.000 0.931 629 S CB 2.146 65.326 63.200 -0.034 0.000 1.068 629 S HN 0.045 nan 8.310 nan 0.000 0.480 630 P HA 0.082 nan 4.420 nan 0.000 0.268 630 P C -0.724 176.512 177.300 -0.106 0.000 1.189 630 P CA 0.218 63.272 63.100 -0.076 0.000 0.771 630 P CB 0.207 31.866 31.700 -0.069 0.000 0.822 631 I N 2.903 123.394 120.570 -0.132 0.000 2.371 631 I HA 0.157 4.327 4.170 0.000 0.000 0.290 631 I C 1.898 177.869 176.117 -0.243 0.000 1.028 631 I CA -0.087 61.090 61.300 -0.205 0.000 1.345 631 I CB 0.973 38.804 38.000 -0.281 0.000 1.407 631 I HN 0.441 nan 8.210 nan 0.000 0.501 632 R N 5.259 125.594 120.500 -0.275 0.000 2.052 632 R HA 0.052 4.392 4.340 0.000 0.000 0.226 632 R C 0.204 176.097 176.300 -0.679 0.000 1.145 632 R CA 1.060 56.905 56.100 -0.425 0.000 0.952 632 R CB 0.351 30.458 30.300 -0.322 0.000 0.847 632 R HN 0.606 nan 8.270 nan 0.000 0.431 633 H N -2.972 115.994 119.070 -0.173 0.000 2.942 633 H HA 0.260 4.816 4.556 0.000 0.000 0.316 633 H C -1.514 173.640 175.328 -0.290 0.000 1.323 633 H CA -0.655 55.308 56.048 -0.142 0.000 1.144 633 H CB 1.006 30.735 29.762 -0.054 0.000 1.866 633 H HN -0.002 nan 8.280 nan 0.000 0.545 634 Y N 0.699 121.090 120.300 0.151 0.000 2.361 634 Y HA 0.349 4.899 4.550 0.000 0.000 0.337 634 Y C -0.287 175.656 175.900 0.072 0.000 0.965 634 Y CA -0.601 57.546 58.100 0.079 0.000 1.091 634 Y CB 1.552 40.038 38.460 0.044 0.000 1.182 634 Y HN 0.185 nan 8.280 nan 0.000 0.450 635 L N 5.081 126.421 121.223 0.195 0.000 2.280 635 L HA 0.613 4.954 4.340 0.000 0.000 0.287 635 L C -0.852 176.108 176.870 0.150 0.000 1.023 635 L CA -0.969 53.943 54.840 0.119 0.000 0.819 635 L CB 0.996 43.087 42.059 0.052 0.000 1.212 635 L HN 0.290 nan 8.230 nan 0.000 0.420 636 V N 4.163 124.168 119.914 0.152 0.000 2.435 636 V HA 0.560 4.680 4.120 0.000 0.000 0.290 636 V C 0.102 176.337 176.094 0.235 0.000 1.030 636 V CA -0.658 61.767 62.300 0.208 0.000 0.881 636 V CB 1.741 33.686 31.823 0.203 0.000 0.983 636 V HN 0.685 nan 8.190 nan 0.000 0.445 637 R N 3.702 124.397 120.500 0.325 0.000 2.628 637 R HA 0.643 4.983 4.340 0.000 0.000 0.288 637 R C -1.601 175.123 176.300 0.706 0.000 0.980 637 R CA -0.601 55.711 56.100 0.354 0.000 0.891 637 R CB 2.684 33.027 30.300 0.072 0.000 1.188 637 R HN 0.853 nan 8.270 nan 0.000 0.450 638 Y N -0.878 119.803 120.300 0.635 0.000 2.638 638 Y HA 0.724 5.274 4.550 0.000 0.000 0.335 638 Y C -1.023 175.077 175.900 0.334 0.000 1.155 638 Y CA -1.334 57.080 58.100 0.523 0.000 1.046 638 Y CB 1.583 40.268 38.460 0.375 0.000 1.303 638 Y HN 0.728 nan 8.280 nan 0.000 0.460 639 R N 1.024 121.728 120.500 0.340 0.000 2.765 639 R HA 0.836 5.176 4.340 0.000 0.000 0.277 639 R C -2.060 174.221 176.300 -0.031 0.000 1.028 639 R CA -0.834 55.288 56.100 0.037 0.000 0.860 639 R CB 1.052 30.995 30.300 -0.595 0.000 1.270 639 R HN 1.238 nan 8.270 nan 0.000 0.484 640 A N 2.648 125.273 122.820 -0.325 0.000 2.269 640 A HA 0.444 4.764 4.320 0.000 0.000 0.302 640 A C 0.459 177.766 177.584 -0.461 0.000 1.266 640 A CA -0.816 50.754 52.037 -0.778 0.000 0.894 640 A CB 0.142 18.662 19.000 -0.800 0.000 1.147 640 A HN 0.605 nan 8.150 nan 0.000 0.537 641 L N 2.469 123.450 121.223 -0.405 0.000 2.654 641 L HA -0.175 4.165 4.340 0.000 0.000 0.309 641 L C 1.534 178.256 176.870 -0.246 0.000 1.267 641 L CA 1.282 55.949 54.840 -0.288 0.000 0.866 641 L CB -0.261 41.663 42.059 -0.225 0.000 1.108 641 L HN 1.479 nan 8.230 nan 0.000 0.516 642 S N -0.033 115.545 115.700 -0.204 0.000 3.445 642 S HA -0.216 4.254 4.470 0.000 0.000 0.319 642 S C 0.006 174.509 174.600 -0.162 0.000 1.209 642 S CA 1.113 59.220 58.200 -0.155 0.000 0.934 642 S CB -1.397 61.732 63.200 -0.118 0.000 0.999 642 S HN 0.871 nan 8.310 nan 0.000 0.582 643 S N -0.158 115.410 115.700 -0.221 0.000 2.704 643 S HA 0.622 5.092 4.470 0.000 0.000 0.296 643 S C -0.763 173.691 174.600 -0.243 0.000 1.138 643 S CA -0.702 57.383 58.200 -0.192 0.000 0.875 643 S CB 1.345 64.432 63.200 -0.187 0.000 1.151 643 S HN 0.401 nan 8.310 nan 0.000 0.500 644 E N 0.858 120.967 120.200 -0.152 0.000 2.390 644 E HA 0.119 4.469 4.350 0.000 0.000 0.261 644 E C -1.012 175.501 176.600 -0.145 0.000 1.076 644 E CA 0.100 56.436 56.400 -0.107 0.000 0.905 644 E CB 0.297 29.997 29.700 -0.001 0.000 0.984 644 E HN 0.544 nan 8.360 nan 0.000 0.427 645 W N 2.350 123.621 121.300 -0.048 0.000 2.253 645 W HA 0.076 4.736 4.660 0.000 0.000 0.322 645 W C 1.125 177.564 176.519 -0.135 0.000 1.342 645 W CA -0.206 57.088 57.345 -0.085 0.000 1.218 645 W CB 0.417 29.829 29.460 -0.080 0.000 1.205 645 W HN -0.025 nan 8.180 nan 0.000 0.551 646 K N 3.310 123.684 120.400 -0.042 0.000 2.156 646 K HA 0.191 4.511 4.320 0.000 0.000 0.242 646 K C -2.045 174.505 176.600 -0.084 0.000 1.033 646 K CA -1.599 54.602 56.287 -0.144 0.000 0.878 646 K CB -0.606 31.625 32.500 -0.448 0.000 1.057 646 K HN 0.114 nan 8.250 nan 0.000 0.505 647 P HA 0.011 nan 4.420 nan 0.000 0.268 647 P C -0.285 176.998 177.300 -0.029 0.000 1.204 647 P CA 0.090 63.178 63.100 -0.021 0.000 0.768 647 P CB 0.408 32.109 31.700 0.002 0.000 0.842 648 E N 2.919 123.104 120.200 -0.025 0.000 2.414 648 E HA 0.072 4.422 4.350 0.000 0.000 0.263 648 E C -0.600 176.012 176.600 0.020 0.000 1.000 648 E CA -0.117 56.277 56.400 -0.011 0.000 0.914 648 E CB 0.266 29.935 29.700 -0.050 0.000 0.948 648 E HN 0.338 nan 8.360 nan 0.000 0.444 649 I N 4.489 125.098 120.570 0.066 0.000 2.359 649 I HA 0.296 4.466 4.170 0.000 0.000 0.294 649 I C 0.315 176.461 176.117 0.048 0.000 0.987 649 I CA -0.612 60.731 61.300 0.071 0.000 1.225 649 I CB 1.494 39.570 38.000 0.126 0.000 1.366 649 I HN 0.440 nan 8.210 nan 0.000 0.466 650 R N 6.924 127.430 120.500 0.011 0.000 2.294 650 R HA 0.706 5.046 4.340 0.000 0.000 0.319 650 R C -1.557 174.775 176.300 0.053 0.000 0.984 650 R CA -0.426 55.664 56.100 -0.016 0.000 0.861 650 R CB 0.910 31.120 30.300 -0.150 0.000 1.104 650 R HN 0.609 nan 8.270 nan 0.000 0.451 651 L N 5.918 127.224 121.223 0.139 0.000 2.362 651 L HA 0.579 4.919 4.340 0.000 0.000 0.271 651 L C -2.241 174.780 176.870 0.251 0.000 1.002 651 L CA -2.695 52.245 54.840 0.166 0.000 0.818 651 L CB 2.408 44.554 42.059 0.146 0.000 1.298 651 L HN 0.547 nan 8.230 nan 0.000 0.420 652 P HA 0.060 nan 4.420 nan 0.000 0.271 652 P C 0.522 177.925 177.300 0.171 0.000 1.218 652 P CA -0.353 62.830 63.100 0.138 0.000 0.780 652 P CB 0.883 32.628 31.700 0.076 0.000 0.901 653 S N 1.538 117.283 115.700 0.076 0.000 2.402 653 S HA -0.168 4.302 4.470 0.000 0.000 0.233 653 S C 2.051 176.766 174.600 0.192 0.000 1.030 653 S CA 1.533 59.800 58.200 0.111 0.000 1.003 653 S CB -1.711 61.466 63.200 -0.039 0.000 0.813 653 S HN 0.595 nan 8.310 nan 0.000 0.477 654 G N 0.964 109.819 108.800 0.092 0.000 2.744 654 G HA2 0.172 4.132 3.960 0.000 0.000 0.211 654 G HA3 0.172 4.132 3.960 0.000 0.000 0.211 654 G C 0.397 175.313 174.900 0.027 0.000 1.143 654 G CA 0.060 45.193 45.100 0.055 0.000 0.788 654 G HN 0.525 nan 8.290 nan 0.000 0.534 655 S N 0.920 116.635 115.700 0.025 0.000 2.558 655 S HA 0.089 4.559 4.470 0.000 0.000 0.291 655 S C 0.508 175.026 174.600 -0.136 0.000 1.306 655 S CA 0.002 58.153 58.200 -0.082 0.000 1.056 655 S CB 1.107 64.246 63.200 -0.102 0.000 0.836 655 S HN 0.267 nan 8.310 nan 0.000 0.504 656 D N 0.221 120.536 120.400 -0.141 0.000 2.454 656 D HA 0.095 4.735 4.640 0.000 0.000 0.214 656 D C 0.638 176.900 176.300 -0.063 0.000 1.088 656 D CA 0.524 54.477 54.000 -0.079 0.000 0.855 656 D CB 0.388 41.200 40.800 0.021 0.000 1.025 656 D HN 0.818 nan 8.370 nan 0.000 0.502 657 H N -1.967 117.014 119.070 -0.147 0.000 2.960 657 H HA 0.587 5.143 4.556 0.000 0.000 0.323 657 H C -1.582 173.661 175.328 -0.141 0.000 1.326 657 H CA -0.888 55.063 56.048 -0.161 0.000 1.124 657 H CB 1.729 31.405 29.762 -0.143 0.000 1.853 657 H HN -0.188 nan 8.280 nan 0.000 0.536 658 V N 1.832 121.687 119.914 -0.099 0.000 2.733 658 V HA 0.495 4.615 4.120 0.000 0.000 0.306 658 V C -1.289 174.797 176.094 -0.013 0.000 1.084 658 V CA -0.700 61.532 62.300 -0.114 0.000 0.905 658 V CB 1.738 33.501 31.823 -0.102 0.000 1.010 658 V HN 0.849 nan 8.190 nan 0.000 0.424 659 M N 7.232 126.835 119.600 0.004 0.000 2.300 659 M HA 0.645 5.125 4.480 0.000 0.000 0.348 659 M C -1.471 174.746 176.300 -0.139 0.000 1.151 659 M CA -0.091 55.179 55.300 -0.051 0.000 1.046 659 M CB 1.405 34.007 32.600 0.003 0.000 1.647 659 M HN 0.602 nan 8.290 nan 0.000 0.451 660 L N 6.024 127.101 121.223 -0.244 0.000 2.384 660 L HA 0.455 4.795 4.340 0.000 0.000 0.261 660 L C -0.388 176.301 176.870 -0.301 0.000 1.024 660 L CA -0.530 54.103 54.840 -0.345 0.000 0.899 660 L CB 0.531 42.263 42.059 -0.545 0.000 1.243 660 L HN 0.738 nan 8.230 nan 0.000 0.449 661 K N 0.437 120.717 120.400 -0.200 0.000 2.419 661 K HA 0.468 4.788 4.320 0.000 0.000 0.246 661 K C 0.670 177.177 176.600 -0.154 0.000 1.037 661 K CA -0.894 55.293 56.287 -0.167 0.000 0.982 661 K CB 0.659 33.100 32.500 -0.099 0.000 1.283 661 K HN 0.271 nan 8.250 nan 0.000 0.500 662 S N 0.221 115.842 115.700 -0.131 0.000 3.410 662 S HA -0.166 4.304 4.470 0.000 0.000 0.369 662 S C -0.130 174.403 174.600 -0.112 0.000 0.961 662 S CA 0.265 58.407 58.200 -0.097 0.000 1.248 662 S CB -1.713 61.475 63.200 -0.020 0.000 0.914 662 S HN 0.330 nan 8.310 nan 0.000 0.497 663 L N 0.487 121.576 121.223 -0.223 0.000 2.448 663 L HA 0.474 4.814 4.340 0.000 0.000 0.258 663 L C 0.708 177.497 176.870 -0.135 0.000 1.104 663 L CA -1.128 53.602 54.840 -0.184 0.000 0.800 663 L CB 0.373 42.200 42.059 -0.387 0.000 1.241 663 L HN 0.107 nan 8.230 nan 0.000 0.472 664 D N -0.729 119.743 120.400 0.119 0.000 2.341 664 D HA 0.135 4.776 4.640 0.000 0.000 0.245 664 D C -0.775 175.554 176.300 0.048 0.000 1.106 664 D CA -0.000 54.074 54.000 0.123 0.000 0.905 664 D CB 0.682 41.599 40.800 0.196 0.000 1.202 664 D HN 0.149 nan 8.370 nan 0.000 0.426 665 W N 0.554 121.925 121.300 0.119 0.000 2.237 665 W HA 0.136 4.796 4.660 -0.000 0.000 0.335 665 W C 1.265 177.832 176.519 0.079 0.000 1.230 665 W CA -0.442 56.961 57.345 0.096 0.000 1.253 665 W CB 0.053 29.550 29.460 0.062 0.000 1.129 665 W HN 0.443 nan 8.180 nan 0.000 0.590 666 N N 0.476 119.367 118.700 0.318 0.000 2.721 666 N HA -0.206 4.534 4.740 0.000 0.000 0.249 666 N C -1.297 174.275 175.510 0.103 0.000 1.072 666 N CA 1.039 54.200 53.050 0.185 0.000 0.710 666 N CB -1.037 37.544 38.487 0.157 0.000 0.993 666 N HN 0.550 nan 8.380 nan 0.000 0.547 667 A N 0.028 122.908 122.820 0.100 0.000 2.401 667 A HA 0.688 5.008 4.320 0.000 0.000 0.310 667 A C -0.495 177.037 177.584 -0.086 0.000 1.075 667 A CA -0.688 51.332 52.037 -0.028 0.000 0.746 667 A CB 1.152 20.117 19.000 -0.058 0.000 1.277 667 A HN 0.359 nan 8.150 nan 0.000 0.425 668 E N 0.593 120.631 120.200 -0.269 0.000 2.156 668 E HA 0.506 4.856 4.350 0.000 0.000 0.279 668 E C -1.639 174.633 176.600 -0.546 0.000 0.965 668 E CA -0.010 56.206 56.400 -0.308 0.000 0.789 668 E CB 1.336 30.899 29.700 -0.227 0.000 1.098 668 E HN 0.592 nan 8.360 nan 0.000 0.397 669 Y N 0.839 120.762 120.300 -0.628 0.000 2.598 669 Y HA 0.276 4.826 4.550 -0.000 0.000 0.340 669 Y C -0.041 175.561 175.900 -0.497 0.000 1.038 669 Y CA -1.018 56.721 58.100 -0.602 0.000 1.100 669 Y CB 1.826 39.797 38.460 -0.814 0.000 1.281 669 Y HN 0.432 nan 8.280 nan 0.000 0.488 670 E N 0.143 120.340 120.200 -0.005 0.000 2.256 670 E HA 0.704 5.054 4.350 0.000 0.000 0.268 670 E C -2.037 174.756 176.600 0.322 0.000 0.877 670 E CA -0.945 55.503 56.400 0.079 0.000 0.757 670 E CB 2.168 31.890 29.700 0.036 0.000 1.183 670 E HN 0.290 nan 8.360 nan 0.000 0.418 671 V N 3.462 123.586 119.914 0.351 0.000 2.513 671 V HA 0.347 4.467 4.120 0.000 0.000 0.299 671 V C -1.253 175.002 176.094 0.268 0.000 1.035 671 V CA -0.671 61.903 62.300 0.457 0.000 0.889 671 V CB 0.943 33.038 31.823 0.453 0.000 0.988 671 V HN 0.645 nan 8.190 nan 0.000 0.440 672 Y N 2.790 123.344 120.300 0.423 0.000 2.341 672 Y HA 0.666 5.216 4.550 0.000 0.000 0.338 672 Y C -0.111 175.928 175.900 0.231 0.000 0.965 672 Y CA -0.720 57.572 58.100 0.320 0.000 1.108 672 Y CB 2.201 40.824 38.460 0.273 0.000 1.180 672 Y HN 0.356 nan 8.280 nan 0.000 0.458 673 V N 4.961 125.063 119.914 0.313 0.000 2.487 673 V HA 0.574 4.694 4.120 0.000 0.000 0.298 673 V C -0.711 175.521 176.094 0.231 0.000 1.028 673 V CA -0.859 61.582 62.300 0.235 0.000 0.860 673 V CB 1.714 33.627 31.823 0.150 0.000 0.991 673 V HN 0.496 nan 8.190 nan 0.000 0.427 674 V N 3.279 123.324 119.914 0.217 0.000 2.680 674 V HA 0.849 4.969 4.120 0.000 0.000 0.309 674 V C 0.251 176.443 176.094 0.162 0.000 1.052 674 V CA -0.609 61.792 62.300 0.168 0.000 0.908 674 V CB 2.090 33.976 31.823 0.105 0.000 1.001 674 V HN 0.997 nan 8.190 nan 0.000 0.431 675 A N 3.237 126.110 122.820 0.088 0.000 2.305 675 A HA 0.817 5.137 4.320 0.000 0.000 0.322 675 A C -0.386 177.132 177.584 -0.110 0.000 1.187 675 A CA -0.438 51.541 52.037 -0.097 0.000 0.825 675 A CB 0.959 19.925 19.000 -0.056 0.000 1.164 675 A HN 0.882 nan 8.150 nan 0.000 0.498 676 E N 1.768 121.858 120.200 -0.184 0.000 2.292 676 E HA 0.450 4.800 4.350 0.000 0.000 0.272 676 E C -1.179 175.346 176.600 -0.125 0.000 0.881 676 E CA -0.708 55.633 56.400 -0.100 0.000 0.754 676 E CB 1.337 31.019 29.700 -0.029 0.000 1.201 676 E HN 0.846 nan 8.360 nan 0.000 0.425 677 N N 1.803 120.451 118.700 -0.086 0.000 3.091 677 N HA 0.091 4.831 4.740 0.000 0.000 0.329 677 N C 0.502 175.981 175.510 -0.052 0.000 1.430 677 N CA -0.537 52.461 53.050 -0.086 0.000 0.755 677 N CB 0.296 38.734 38.487 -0.082 0.000 1.626 677 N HN 0.438 nan 8.380 nan 0.000 0.614 678 Q N -1.209 118.562 119.800 -0.048 0.000 2.439 678 Q HA -0.177 4.163 4.340 0.000 0.000 0.211 678 Q C 0.697 176.686 176.000 -0.019 0.000 0.978 678 Q CA 1.311 57.097 55.803 -0.029 0.000 0.897 678 Q CB -0.182 28.540 28.738 -0.027 0.000 0.956 678 Q HN 0.721 nan 8.270 nan 0.000 0.483 679 Q N 0.348 120.135 119.800 -0.021 0.000 2.391 679 Q HA 0.206 4.546 4.340 0.000 0.000 0.211 679 Q C 0.369 176.362 176.000 -0.012 0.000 0.908 679 Q CA 0.963 56.758 55.803 -0.013 0.000 0.920 679 Q CB 0.821 29.552 28.738 -0.012 0.000 1.056 679 Q HN 0.353 nan 8.270 nan 0.000 0.523 680 G N -0.566 108.224 108.800 -0.017 0.000 2.340 680 G HA2 0.044 4.004 3.960 0.000 0.000 0.282 680 G HA3 0.044 4.004 3.960 0.000 0.000 0.282 680 G C -1.627 173.263 174.900 -0.016 0.000 1.312 680 G CA -0.892 44.200 45.100 -0.013 0.000 0.942 680 G HN 0.042 nan 8.290 nan 0.000 0.495 681 K N 0.181 120.575 120.400 -0.011 0.000 2.098 681 K HA 0.668 4.988 4.320 0.000 0.000 0.258 681 K C 0.716 177.318 176.600 0.004 0.000 0.973 681 K CA -0.112 56.172 56.287 -0.006 0.000 0.898 681 K CB 1.676 34.173 32.500 -0.004 0.000 1.057 681 K HN 0.796 nan 8.250 nan 0.000 0.447 682 S N 1.151 116.860 115.700 0.015 0.000 2.686 682 S HA 0.304 4.774 4.470 0.000 0.000 0.270 682 S C -0.070 174.561 174.600 0.053 0.000 1.194 682 S CA -0.802 57.416 58.200 0.031 0.000 0.990 682 S CB 0.685 63.909 63.200 0.039 0.000 1.029 682 S HN 0.396 nan 8.310 nan 0.000 0.560 683 K N 0.447 120.886 120.400 0.065 0.000 2.258 683 K HA 0.517 4.837 4.320 0.000 0.000 0.264 683 K C 0.064 176.742 176.600 0.132 0.000 1.007 683 K CA 0.090 56.432 56.287 0.092 0.000 0.941 683 K CB 0.421 32.975 32.500 0.091 0.000 0.966 683 K HN 0.755 nan 8.250 nan 0.000 0.480 684 A N 1.462 124.395 122.820 0.190 0.000 2.354 684 A HA 0.541 4.861 4.320 0.000 0.000 0.269 684 A C -0.475 177.288 177.584 0.298 0.000 1.109 684 A CA -0.485 51.718 52.037 0.276 0.000 0.800 684 A CB 0.611 19.855 19.000 0.407 0.000 1.045 684 A HN 0.700 nan 8.150 nan 0.000 0.489 685 A N 3.383 126.334 122.820 0.219 0.000 2.260 685 A HA 0.634 4.954 4.320 0.000 0.000 0.308 685 A C 0.099 177.735 177.584 0.088 0.000 1.254 685 A CA -0.653 51.436 52.037 0.087 0.000 0.874 685 A CB 0.028 19.061 19.000 0.055 0.000 1.153 685 A HN 0.999 nan 8.150 nan 0.000 0.527 686 H N 0.482 119.547 119.070 -0.008 0.000 2.567 686 H HA 0.774 5.330 4.556 0.000 0.000 0.345 686 H C -1.785 173.561 175.328 0.029 0.000 1.169 686 H CA -1.268 54.651 56.048 -0.214 0.000 1.227 686 H CB 1.680 31.119 29.762 -0.538 0.000 1.607 686 H HN 0.506 nan 8.280 nan 0.000 0.534 687 F N 1.039 120.973 119.950 -0.027 0.000 2.588 687 F HA 0.410 4.937 4.527 0.000 0.000 0.314 687 F C -1.926 173.944 175.800 0.116 0.000 1.134 687 F CA -0.668 57.358 58.000 0.043 0.000 0.961 687 F CB 1.632 40.666 39.000 0.056 0.000 1.239 687 F HN 0.387 nan 8.300 nan 0.000 0.448 688 V N 7.198 126.807 119.914 -0.508 0.000 2.495 688 V HA 0.641 4.761 4.120 0.000 0.000 0.298 688 V C -0.689 175.196 176.094 -0.347 0.000 1.031 688 V CA -0.653 61.465 62.300 -0.305 0.000 0.871 688 V CB 1.460 33.157 31.823 -0.210 0.000 0.988 688 V HN 0.660 nan 8.190 nan 0.000 0.432 689 F N 2.343 122.187 119.950 -0.176 0.000 2.692 689 F HA 0.893 5.420 4.527 -0.000 0.000 0.320 689 F C -0.726 175.094 175.800 0.034 0.000 1.123 689 F CA -1.460 56.490 58.000 -0.083 0.000 0.961 689 F CB 1.996 41.026 39.000 0.050 0.000 1.383 689 F HN 0.429 nan 8.300 nan 0.000 0.483 690 R N 1.321 121.935 120.500 0.190 0.000 2.515 690 R HA 0.455 4.795 4.340 0.000 0.000 0.291 690 R C -1.008 175.439 176.300 0.245 0.000 1.046 690 R CA -0.396 55.774 56.100 0.117 0.000 0.914 690 R CB 1.736 32.061 30.300 0.042 0.000 1.191 690 R HN 1.077 nan 8.270 nan 0.000 0.435 691 T N 1.301 116.004 114.554 0.248 0.000 2.802 691 T HA 0.468 4.819 4.350 0.000 0.000 0.305 691 T C 0.829 175.632 174.700 0.171 0.000 1.053 691 T CA -0.351 61.856 62.100 0.179 0.000 1.058 691 T CB 1.092 70.010 68.868 0.083 0.000 0.988 691 T HN 0.657 nan 8.240 nan 0.000 0.539 692 A N 0.711 123.645 122.820 0.190 0.000 2.310 692 A HA 0.653 4.973 4.320 0.000 0.000 0.260 692 A C 1.874 179.686 177.584 0.380 0.000 1.112 692 A CA -0.152 52.044 52.037 0.265 0.000 0.804 692 A CB -0.657 18.523 19.000 0.301 0.000 1.081 692 A HN 1.363 nan 8.150 nan 0.000 0.499 693 A N -0.879 122.103 122.820 0.269 0.000 1.968 693 A HA 0.377 4.697 4.320 0.000 0.000 0.217 693 A C 1.613 179.285 177.584 0.147 0.000 1.169 693 A CA 2.486 54.644 52.037 0.201 0.000 0.638 693 A CB -0.348 18.707 19.000 0.091 0.000 0.812 693 A HN 2.123 nan 8.150 nan 0.000 0.446 694 A N -4.987 117.868 122.820 0.058 0.000 2.264 694 A HA 0.538 4.858 4.320 0.000 0.000 0.150 694 A C 0.450 177.761 177.584 -0.455 0.000 1.931 694 A CA 1.525 53.249 52.037 -0.522 0.000 1.453 694 A CB -0.328 18.439 19.000 -0.389 0.000 1.599 694 A HN 2.016 nan 8.150 nan 0.000 0.338 695 H N 0.000 119.059 119.070 -0.019 0.000 2.539 695 H HA 0.000 4.556 4.556 0.000 0.000 0.296 695 H CA 0.000 nan 56.048 nan 0.000 1.023 695 H CB 0.000 nan 29.762 nan 0.000 1.292 695 H HN 0.000 nan 8.280 nan 0.000 0.496