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 2xp0_1_A DATA FIRST_RESID 424 DATA SEQUENCE PYVVCRQCPE YRRQAAQPPH CPXXXXXXXX XXXXXXXXXX XXXXXXXXXD DATA SEQUENCE YVCPLQGSHA LCTCCFQPMP DRRVEREQDP RVAPQQCAVC LQPFCHLYWG DATA SEQUENCE CTRTGCYGCL APFCELNLGD KCLDGVLNNN SYESDILKNY LATRGLTWKN DATA SEQUENCE MLTESLVALQ RGVFLLSDYR VTGDTVLCYC CGLRSFRELT YQYRQNIPAS DATA SEQUENCE ELPVAVTSRP DCYWGRNCRT QVKAHHAMKF NHICEQTRF 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 424 P HA 0.000 nan 4.420 nan 0.000 0.216 424 P C 0.000 177.351 177.300 0.085 0.000 1.155 424 P CA 0.000 63.140 63.100 0.066 0.000 0.800 424 P CB 0.000 31.721 31.700 0.036 0.000 0.726 425 Y N 1.674 121.972 120.300 -0.003 0.000 2.526 425 Y HA 0.443 4.992 4.550 -0.001 0.000 0.330 425 Y C -0.192 175.685 175.900 -0.040 0.000 1.156 425 Y CA 0.671 58.765 58.100 -0.011 0.000 1.419 425 Y CB 0.644 39.099 38.460 -0.008 0.000 1.250 425 Y HN 0.189 nan 8.280 nan 0.000 0.540 426 V N 6.713 126.409 119.914 -0.363 0.000 2.623 426 V HA 0.401 4.520 4.120 -0.001 0.000 0.304 426 V C -1.167 174.653 176.094 -0.458 0.000 1.054 426 V CA -0.975 61.128 62.300 -0.328 0.000 0.882 426 V CB 1.862 33.457 31.823 -0.379 0.000 1.002 426 V HN 0.482 nan 8.190 nan 0.000 0.424 427 V N 4.373 124.132 119.914 -0.259 0.000 2.444 427 V HA 0.528 4.647 4.120 -0.001 0.000 0.294 427 V C 0.159 176.179 176.094 -0.124 0.000 1.022 427 V CA -0.533 61.657 62.300 -0.182 0.000 0.850 427 V CB 1.515 33.317 31.823 -0.035 0.000 0.992 427 V HN 1.130 nan 8.190 nan 0.000 0.426 428 C N 4.179 123.440 119.300 -0.066 0.000 2.564 428 C HA 0.584 5.043 4.460 -0.001 0.000 0.381 428 C C 1.859 176.912 174.990 0.105 0.000 1.297 428 C CA -0.776 58.300 59.018 0.097 0.000 1.846 428 C CB 1.485 29.421 27.740 0.326 0.000 2.198 428 C HN 0.915 nan 8.230 nan 0.000 0.507 429 R N -0.073 120.448 120.500 0.035 0.000 2.154 429 R HA -0.168 4.171 4.340 -0.001 0.000 0.248 429 R C 1.789 178.128 176.300 0.066 0.000 1.155 429 R CA 2.203 58.221 56.100 -0.135 0.000 0.979 429 R CB -0.222 29.658 30.300 -0.700 0.000 0.869 429 R HN 0.767 nan 8.270 nan 0.000 0.452 430 Q N -1.117 118.860 119.800 0.295 0.000 2.219 430 Q HA 0.142 4.482 4.340 -0.001 0.000 0.209 430 Q C -0.254 175.865 176.000 0.198 0.000 0.854 430 Q CA -0.504 55.484 55.803 0.308 0.000 0.960 430 Q CB 1.025 30.093 28.738 0.550 0.000 1.116 430 Q HN 0.203 nan 8.270 nan 0.000 0.500 431 C N 3.648 123.038 119.300 0.150 0.000 2.644 431 C HA 0.209 4.668 4.460 -0.001 0.000 0.417 431 C C -1.599 173.364 174.990 -0.044 0.000 1.304 431 C CA -1.170 57.875 59.018 0.044 0.000 2.035 431 C CB 0.063 27.803 27.740 0.001 0.000 2.673 431 C HN 0.336 nan 8.230 nan 0.000 0.602 432 P HA 0.058 nan 4.420 nan 0.000 0.269 432 P C 0.654 177.834 177.300 -0.199 0.000 1.215 432 P CA 0.251 63.259 63.100 -0.153 0.000 0.780 432 P CB 0.539 32.107 31.700 -0.221 0.000 0.898 433 E N 1.334 121.509 120.200 -0.041 0.000 2.097 433 E HA -0.205 4.144 4.350 -0.001 0.000 0.196 433 E C 1.901 178.508 176.600 0.012 0.000 1.000 433 E CA 1.704 58.105 56.400 0.003 0.000 0.804 433 E CB -0.648 29.088 29.700 0.060 0.000 0.740 433 E HN 0.664 nan 8.360 nan 0.000 0.454 434 Y N 0.076 120.405 120.300 0.048 0.000 2.224 434 Y HA -0.075 4.474 4.550 -0.001 0.000 0.289 434 Y C 2.138 178.095 175.900 0.095 0.000 1.146 434 Y CA 0.918 59.052 58.100 0.057 0.000 1.182 434 Y CB -0.556 37.932 38.460 0.047 0.000 0.983 434 Y HN -0.154 nan 8.280 nan 0.000 0.524 435 R N 0.822 121.043 120.500 -0.465 0.000 2.073 435 R HA -0.143 4.197 4.340 -0.001 0.000 0.234 435 R C 2.421 178.777 176.300 0.094 0.000 1.134 435 R CA 1.548 57.549 56.100 -0.166 0.000 0.952 435 R CB -0.639 29.451 30.300 -0.350 0.000 0.850 435 R HN 0.446 nan 8.270 nan 0.000 0.433 436 R N 0.790 121.295 120.500 0.009 0.000 2.083 436 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 436 R C 1.788 178.130 176.300 0.070 0.000 1.137 436 R CA 1.381 57.515 56.100 0.057 0.000 0.951 436 R CB 0.058 30.367 30.300 0.015 0.000 0.851 436 R HN 0.200 nan 8.270 nan 0.000 0.434 437 Q N -0.821 119.015 119.800 0.059 0.000 2.488 437 Q HA 0.006 4.346 4.340 -0.001 0.000 0.211 437 Q C 1.256 177.273 176.000 0.027 0.000 0.967 437 Q CA 0.963 56.792 55.803 0.044 0.000 0.926 437 Q CB 0.406 29.176 28.738 0.053 0.000 0.992 437 Q HN 0.361 nan 8.270 nan 0.000 0.506 438 A N -0.035 122.808 122.820 0.037 0.000 2.348 438 A HA 0.479 4.799 4.320 -0.001 0.000 0.224 438 A C 1.044 178.467 177.584 -0.267 0.000 1.227 438 A CA 0.300 52.311 52.037 -0.044 0.000 0.885 438 A CB 0.114 19.145 19.000 0.051 0.000 0.933 438 A HN 0.222 nan 8.150 nan 0.000 0.506 439 A N 0.087 122.773 122.820 -0.224 0.000 2.386 439 A HA 0.445 4.765 4.320 -0.001 0.000 0.246 439 A C 0.130 177.588 177.584 -0.211 0.000 1.089 439 A CA -0.254 51.573 52.037 -0.349 0.000 0.790 439 A CB 0.102 19.087 19.000 -0.025 0.000 1.042 439 A HN 0.361 nan 8.150 nan 0.000 0.497 440 Q N 1.294 120.982 119.800 -0.187 0.000 2.311 440 Q HA 0.258 4.598 4.340 -0.001 0.000 0.272 440 Q C -1.885 174.086 176.000 -0.048 0.000 1.012 440 Q CA -0.996 54.747 55.803 -0.100 0.000 0.891 440 Q CB 0.010 28.704 28.738 -0.074 0.000 1.201 440 Q HN 0.583 nan 8.270 nan 0.000 0.391 441 P HA 0.297 nan 4.420 nan 0.000 0.276 441 P C -2.267 175.037 177.300 0.007 0.000 1.244 441 P CA -1.073 62.019 63.100 -0.013 0.000 0.801 441 P CB -0.306 31.385 31.700 -0.015 0.000 1.006 442 P HA 0.030 nan 4.420 nan 0.000 0.270 442 P C -0.011 177.323 177.300 0.056 0.000 1.223 442 P CA 0.181 63.302 63.100 0.036 0.000 0.785 442 P CB 0.304 32.016 31.700 0.021 0.000 0.923 443 H N 0.989 120.052 119.070 -0.010 0.000 2.582 443 H HA 0.240 4.795 4.556 -0.001 0.000 0.345 443 H C -1.113 174.210 175.328 -0.008 0.000 1.104 443 H CA -0.289 55.753 56.048 -0.010 0.000 1.390 443 H CB 0.590 30.346 29.762 -0.010 0.000 1.461 443 H HN 0.310 nan 8.280 nan 0.000 0.551 444 C N 6.967 125.847 119.300 -0.701 0.000 2.379 444 C HA 0.342 4.802 4.460 -0.001 0.000 0.323 444 C C -1.540 173.022 174.990 -0.713 0.000 1.262 444 C CA -1.010 57.675 59.018 -0.555 0.000 1.581 444 C CB 0.819 28.413 27.740 -0.244 0.000 2.221 444 C HN 0.812 nan 8.230 nan 0.000 0.497 474 Y N 2.359 122.704 120.300 0.074 0.000 2.597 474 Y HA 0.378 4.927 4.550 -0.001 0.000 0.336 474 Y C -0.586 175.383 175.900 0.115 0.000 1.216 474 Y CA 0.441 58.602 58.100 0.101 0.000 1.463 474 Y CB 0.547 39.096 38.460 0.150 0.000 1.303 474 Y HN -0.261 nan 8.280 nan 0.000 0.576 475 V N 5.631 125.237 119.914 -0.513 0.000 2.531 475 V HA 0.175 4.294 4.120 -0.001 0.000 0.301 475 V C -0.670 175.104 176.094 -0.534 0.000 1.034 475 V CA -1.391 60.717 62.300 -0.321 0.000 0.865 475 V CB 1.297 33.030 31.823 -0.151 0.000 0.995 475 V HN 0.935 nan 8.190 nan 0.000 0.424 476 C N 7.745 126.931 119.300 -0.190 0.000 2.638 476 C HA 0.233 4.692 4.460 -0.001 0.000 0.410 476 C C -1.186 173.750 174.990 -0.089 0.000 1.404 476 C CA -0.668 58.296 59.018 -0.089 0.000 1.651 476 C CB -0.907 26.873 27.740 0.067 0.000 2.495 476 C HN 0.671 nan 8.230 nan 0.000 0.606 477 P HA 0.245 nan 4.420 nan 0.000 0.274 477 P C 0.897 178.206 177.300 0.015 0.000 1.246 477 P CA -0.194 62.892 63.100 -0.023 0.000 0.795 477 P CB 0.519 32.207 31.700 -0.020 0.000 1.006 478 L N 1.335 122.586 121.223 0.047 0.000 2.046 478 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 478 L C 2.374 179.262 176.870 0.030 0.000 1.077 478 L CA 2.485 57.361 54.840 0.060 0.000 0.747 478 L CB -2.158 39.946 42.059 0.074 0.000 0.896 478 L HN 0.619 nan 8.230 nan 0.000 0.432 479 Q N 0.715 120.525 119.800 0.018 0.000 2.403 479 Q HA 0.208 4.548 4.340 -0.001 0.000 0.203 479 Q C 0.855 176.850 176.000 -0.009 0.000 0.932 479 Q CA 0.601 56.408 55.803 0.008 0.000 0.945 479 Q CB -0.616 28.128 28.738 0.009 0.000 1.045 479 Q HN 0.648 nan 8.270 nan 0.000 0.511 480 G N 1.220 110.007 108.800 -0.022 0.000 2.562 480 G HA2 0.419 4.378 3.960 -0.001 0.000 0.275 480 G HA3 0.419 4.378 3.960 -0.001 0.000 0.275 480 G C -0.548 174.284 174.900 -0.113 0.000 1.196 480 G CA 0.201 45.267 45.100 -0.058 0.000 0.908 480 G HN 0.396 nan 8.290 nan 0.000 0.524 481 S N -1.484 114.110 115.700 -0.177 0.000 2.704 481 S HA 0.703 5.172 4.470 -0.001 0.000 0.296 481 S C -1.054 173.328 174.600 -0.364 0.000 1.138 481 S CA -0.956 57.136 58.200 -0.180 0.000 0.875 481 S CB 1.816 64.970 63.200 -0.076 0.000 1.151 481 S HN 0.699 nan 8.310 nan 0.000 0.500 482 H N -0.680 118.360 119.070 -0.051 0.000 2.679 482 H HA 0.829 5.385 4.556 -0.001 0.000 0.367 482 H C -0.264 175.020 175.328 -0.074 0.000 1.162 482 H CA -0.268 55.742 56.048 -0.062 0.000 1.181 482 H CB 1.878 31.621 29.762 -0.033 0.000 1.693 482 H HN 1.007 nan 8.280 nan 0.000 0.538 483 A N 2.342 125.172 122.820 0.017 0.000 2.380 483 A HA 0.595 4.915 4.320 -0.001 0.000 0.315 483 A C -1.075 176.501 177.584 -0.014 0.000 1.101 483 A CA -0.792 51.228 52.037 -0.029 0.000 0.771 483 A CB 0.960 19.900 19.000 -0.100 0.000 1.287 483 A HN 0.606 nan 8.150 nan 0.000 0.436 484 L N 1.249 122.464 121.223 -0.012 0.000 2.292 484 L HA 0.278 4.618 4.340 -0.001 0.000 0.284 484 L C 0.405 177.242 176.870 -0.055 0.000 1.065 484 L CA -0.591 54.257 54.840 0.012 0.000 0.806 484 L CB 1.167 43.260 42.059 0.055 0.000 1.175 484 L HN 0.811 nan 8.230 nan 0.000 0.431 485 C N 3.046 122.320 119.300 -0.044 0.000 2.633 485 C HA -0.002 4.458 4.460 -0.001 0.000 0.415 485 C C 1.963 176.802 174.990 -0.251 0.000 1.393 485 C CA -0.150 58.783 59.018 -0.141 0.000 1.700 485 C CB -0.090 27.640 27.740 -0.018 0.000 2.541 485 C HN 0.962 nan 8.230 nan 0.000 0.603 486 T N 4.013 118.252 114.554 -0.525 0.000 2.849 486 T HA -0.173 4.176 4.350 -0.001 0.000 0.270 486 T C 1.736 176.188 174.700 -0.413 0.000 1.066 486 T CA 1.825 63.611 62.100 -0.523 0.000 1.130 486 T CB -0.174 68.101 68.868 -0.989 0.000 0.864 486 T HN 0.955 nan 8.240 nan 0.000 0.481 487 C N 0.979 120.085 119.300 -0.323 0.000 2.602 487 C HA 0.055 4.515 4.460 -0.001 0.000 0.282 487 C C 2.995 177.594 174.990 -0.653 0.000 1.313 487 C CA 0.628 59.497 59.018 -0.248 0.000 1.699 487 C CB -1.136 26.653 27.740 0.081 0.000 2.124 487 C HN 0.781 nan 8.230 nan 0.000 0.509 488 C N -1.627 117.393 119.300 -0.467 0.000 2.906 488 C HA 0.531 4.990 4.460 -0.001 0.000 0.274 488 C C 1.335 176.144 174.990 -0.302 0.000 1.257 488 C CA -0.050 58.730 59.018 -0.397 0.000 1.695 488 C CB -1.965 25.724 27.740 -0.086 0.000 1.958 488 C HN 0.636 nan 8.230 nan 0.000 0.619 489 F N -0.739 119.222 119.950 0.018 0.000 2.871 489 F HA -0.154 4.372 4.527 -0.001 0.000 0.326 489 F C 0.527 176.344 175.800 0.028 0.000 0.675 489 F CA 0.966 58.969 58.000 0.004 0.000 1.188 489 F CB -2.438 36.561 39.000 -0.002 0.000 1.567 489 F HN 0.347 nan 8.300 nan 0.000 0.325 490 Q N 2.306 122.207 119.800 0.167 0.000 2.235 490 Q HA 0.398 4.738 4.340 -0.001 0.000 0.250 490 Q C -2.080 174.034 176.000 0.190 0.000 0.909 490 Q CA -1.870 54.037 55.803 0.173 0.000 0.910 490 Q CB 0.856 29.703 28.738 0.181 0.000 1.223 490 Q HN 0.013 nan 8.270 nan 0.000 0.432 491 P HA 0.144 nan 4.420 nan 0.000 0.275 491 P C -0.626 176.869 177.300 0.325 0.000 1.227 491 P CA 0.028 63.226 63.100 0.163 0.000 0.781 491 P CB 0.605 32.325 31.700 0.033 0.000 0.906 492 M N 1.486 121.187 119.600 0.169 0.000 2.593 492 M HA 0.646 5.125 4.480 -0.001 0.000 0.290 492 M C -2.996 173.252 176.300 -0.087 0.000 1.244 492 M CA -2.926 52.327 55.300 -0.078 0.000 0.857 492 M CB 2.457 34.638 32.600 -0.699 0.000 1.738 492 M HN -0.043 nan 8.290 nan 0.000 0.461 493 P HA 0.033 nan 4.420 nan 0.000 0.268 493 P C -1.172 175.867 177.300 -0.436 0.000 1.204 493 P CA 0.316 63.231 63.100 -0.308 0.000 0.768 493 P CB 0.367 31.968 31.700 -0.166 0.000 0.842 494 D N 3.502 123.704 120.400 -0.330 0.000 2.422 494 D HA 0.073 4.713 4.640 -0.001 0.000 0.227 494 D C 0.447 176.585 176.300 -0.271 0.000 1.190 494 D CA -0.126 53.703 54.000 -0.284 0.000 0.905 494 D CB 0.065 40.756 40.800 -0.182 0.000 1.034 494 D HN 0.217 nan 8.370 nan 0.000 0.507 495 R N 2.867 123.162 120.500 -0.341 0.000 2.586 495 R HA 0.219 4.559 4.340 -0.001 0.000 0.336 495 R C 1.468 177.652 176.300 -0.194 0.000 1.060 495 R CA -0.266 55.667 56.100 -0.278 0.000 1.079 495 R CB 0.668 30.735 30.300 -0.390 0.000 1.317 495 R HN 0.169 nan 8.270 nan 0.000 0.568 496 R N 0.137 120.536 120.500 -0.168 0.000 2.075 496 R HA -0.072 4.268 4.340 -0.001 0.000 0.232 496 R C 2.005 178.257 176.300 -0.080 0.000 1.126 496 R CA 1.254 57.284 56.100 -0.116 0.000 0.963 496 R CB -0.364 29.875 30.300 -0.102 0.000 0.858 496 R HN -0.019 nan 8.270 nan 0.000 0.435 497 V N 1.206 121.076 119.914 -0.074 0.000 2.287 497 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 497 V C 2.313 178.381 176.094 -0.043 0.000 1.053 497 V CA 2.130 64.399 62.300 -0.051 0.000 1.027 497 V CB -0.552 31.244 31.823 -0.044 0.000 0.646 497 V HN 0.420 nan 8.190 nan 0.000 0.447 498 E N 0.558 120.728 120.200 -0.051 0.000 2.070 498 E HA -0.329 4.020 4.350 -0.001 0.000 0.197 498 E C 2.442 179.020 176.600 -0.035 0.000 1.004 498 E CA 1.985 58.362 56.400 -0.038 0.000 0.805 498 E CB -0.203 29.469 29.700 -0.046 0.000 0.744 498 E HN 0.506 nan 8.360 nan 0.000 0.451 499 R N 0.536 121.006 120.500 -0.050 0.000 2.159 499 R HA -0.169 4.170 4.340 -0.001 0.000 0.237 499 R C 1.974 178.259 176.300 -0.025 0.000 1.131 499 R CA 1.738 57.815 56.100 -0.038 0.000 0.982 499 R CB -0.061 30.211 30.300 -0.048 0.000 0.868 499 R HN 0.272 nan 8.270 nan 0.000 0.453 500 E N -0.300 119.883 120.200 -0.027 0.000 2.209 500 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 500 E C 0.967 177.560 176.600 -0.012 0.000 0.993 500 E CA 0.910 57.298 56.400 -0.019 0.000 0.819 500 E CB 0.177 29.864 29.700 -0.020 0.000 0.745 500 E HN 0.383 nan 8.360 nan 0.000 0.477 501 Q N 0.063 119.857 119.800 -0.011 0.000 2.135 501 Q HA 0.125 4.464 4.340 -0.001 0.000 0.222 501 Q C -0.725 175.273 176.000 -0.003 0.000 0.808 501 Q CA 0.136 55.936 55.803 -0.005 0.000 1.049 501 Q CB 1.216 29.952 28.738 -0.004 0.000 1.168 501 Q HN 0.006 nan 8.270 nan 0.000 0.483 502 D N 0.234 120.631 120.400 -0.005 0.000 2.337 502 D HA 0.226 4.865 4.640 -0.001 0.000 0.238 502 D C -2.298 174.000 176.300 -0.003 0.000 1.331 502 D CA -1.545 52.455 54.000 -0.001 0.000 0.967 502 D CB 1.591 42.392 40.800 0.002 0.000 1.382 502 D HN -0.214 nan 8.370 nan 0.000 0.549 503 P HA 0.026 nan 4.420 nan 0.000 0.236 503 P C 1.008 178.309 177.300 0.002 0.000 1.172 503 P CA 0.531 63.630 63.100 -0.000 0.000 0.759 503 P CB 0.278 31.979 31.700 0.002 0.000 0.843 504 R N -0.938 119.564 120.500 0.003 0.000 2.189 504 R HA 0.032 4.372 4.340 -0.001 0.000 0.218 504 R C 0.462 176.765 176.300 0.005 0.000 1.074 504 R CA 0.330 56.433 56.100 0.005 0.000 0.991 504 R CB -0.552 29.753 30.300 0.009 0.000 0.883 504 R HN 0.072 nan 8.270 nan 0.000 0.457 505 V N 2.036 121.952 119.914 0.003 0.000 2.572 505 V HA 0.169 4.288 4.120 -0.001 0.000 0.291 505 V C 0.667 176.774 176.094 0.022 0.000 1.039 505 V CA -0.799 61.507 62.300 0.009 0.000 1.055 505 V CB 0.915 32.727 31.823 -0.018 0.000 0.969 505 V HN 0.264 nan 8.190 nan 0.000 0.482 506 A N 7.680 130.533 122.820 0.056 0.000 2.483 506 A HA 0.441 4.761 4.320 -0.001 0.000 0.238 506 A C -2.127 175.489 177.584 0.054 0.000 1.070 506 A CA -0.967 51.104 52.037 0.058 0.000 0.770 506 A CB -0.442 18.597 19.000 0.064 0.000 1.008 506 A HN 0.731 nan 8.150 nan 0.000 0.497 507 P HA 0.085 nan 4.420 nan 0.000 0.264 507 P C -0.254 177.055 177.300 0.016 0.000 1.183 507 P CA 0.461 63.572 63.100 0.017 0.000 0.763 507 P CB 0.358 32.075 31.700 0.029 0.000 0.807 508 Q N 0.935 120.718 119.800 -0.029 0.000 2.139 508 Q HA 0.106 4.446 4.340 -0.001 0.000 0.219 508 Q C 0.111 176.112 176.000 0.001 0.000 0.805 508 Q CA -0.113 55.651 55.803 -0.065 0.000 1.024 508 Q CB 0.621 29.222 28.738 -0.227 0.000 1.163 508 Q HN 0.559 nan 8.270 nan 0.000 0.485 509 Q N -1.366 118.467 119.800 0.056 0.000 2.482 509 Q HA 0.382 4.721 4.340 -0.001 0.000 0.286 509 Q C -1.149 174.930 176.000 0.132 0.000 1.007 509 Q CA -0.908 54.966 55.803 0.118 0.000 0.801 509 Q CB 1.319 30.080 28.738 0.039 0.000 1.455 509 Q HN 0.104 nan 8.270 nan 0.000 0.398 510 C N 1.517 120.936 119.300 0.198 0.000 2.576 510 C HA 0.619 5.079 4.460 -0.001 0.000 0.401 510 C C 1.621 176.635 174.990 0.040 0.000 1.314 510 C CA 0.479 59.548 59.018 0.086 0.000 1.855 510 C CB -0.459 27.341 27.740 0.099 0.000 2.537 510 C HN 0.906 nan 8.230 nan 0.000 0.578 511 A N 4.625 127.446 122.820 0.002 0.000 2.168 511 A HA 0.063 4.382 4.320 -0.001 0.000 0.215 511 A C 1.690 179.258 177.584 -0.027 0.000 1.152 511 A CA 1.640 53.671 52.037 -0.011 0.000 0.716 511 A CB -0.182 18.807 19.000 -0.017 0.000 0.794 511 A HN 0.867 nan 8.150 nan 0.000 0.465 512 V N -1.009 118.884 119.914 -0.035 0.000 2.436 512 V HA -0.156 3.963 4.120 -0.001 0.000 0.240 512 V C 2.520 178.602 176.094 -0.020 0.000 1.040 512 V CA 1.691 63.962 62.300 -0.049 0.000 1.052 512 V CB -0.298 31.474 31.823 -0.085 0.000 0.707 512 V HN 0.838 nan 8.190 nan 0.000 0.469 513 C N -1.156 118.150 119.300 0.010 0.000 2.926 513 C HA 0.465 4.925 4.460 -0.001 0.000 0.272 513 C C 1.552 176.568 174.990 0.042 0.000 1.249 513 C CA -0.423 58.614 59.018 0.031 0.000 1.691 513 C CB -0.865 26.912 27.740 0.061 0.000 1.983 513 C HN 0.537 nan 8.230 nan 0.000 0.615 514 L N -1.006 120.246 121.223 0.048 0.000 4.696 514 L HA -0.208 4.131 4.340 -0.001 0.000 0.425 514 L C -0.213 176.677 176.870 0.035 0.000 1.115 514 L CA 0.642 55.502 54.840 0.034 0.000 0.996 514 L CB -2.065 39.999 42.059 0.008 0.000 2.077 514 L HN 0.467 nan 8.230 nan 0.000 0.792 515 Q N 1.267 121.110 119.800 0.072 0.000 2.354 515 Q HA 0.397 4.737 4.340 -0.001 0.000 0.244 515 Q C -1.986 173.975 176.000 -0.065 0.000 0.969 515 Q CA -1.727 54.065 55.803 -0.018 0.000 0.885 515 Q CB 0.361 29.073 28.738 -0.045 0.000 1.241 515 Q HN 0.057 nan 8.270 nan 0.000 0.461 516 P HA 0.346 nan 4.420 nan 0.000 0.279 516 P C -1.058 175.953 177.300 -0.482 0.000 1.239 516 P CA -0.073 62.896 63.100 -0.217 0.000 0.789 516 P CB 0.517 32.098 31.700 -0.198 0.000 0.933 517 F N 0.619 120.543 119.950 -0.044 0.000 2.601 517 F HA 0.204 4.730 4.527 -0.001 0.000 0.309 517 F C 1.333 177.122 175.800 -0.019 0.000 1.089 517 F CA -0.616 57.373 58.000 -0.018 0.000 0.940 517 F CB 1.326 40.333 39.000 0.012 0.000 1.273 517 F HN 0.391 nan 8.300 nan 0.000 0.450 518 C N -1.048 118.373 119.300 0.201 0.000 2.791 518 C HA 0.129 4.589 4.460 -0.001 0.000 0.270 518 C C 2.282 177.411 174.990 0.232 0.000 1.257 518 C CA 0.244 59.321 59.018 0.099 0.000 1.699 518 C CB -1.733 26.112 27.740 0.175 0.000 1.904 518 C HN 1.015 nan 8.230 nan 0.000 0.603 519 H N 1.568 120.750 119.070 0.187 0.000 2.293 519 H HA 0.018 4.574 4.556 -0.001 0.000 0.300 519 H C 1.927 177.348 175.328 0.154 0.000 1.082 519 H CA 2.186 58.342 56.048 0.179 0.000 1.308 519 H CB -0.304 29.532 29.762 0.123 0.000 1.375 519 H HN 0.474 nan 8.280 nan 0.000 0.495 520 L N -0.954 120.317 121.223 0.081 0.000 2.141 520 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 520 L C 2.110 178.984 176.870 0.006 0.000 1.094 520 L CA 1.125 55.963 54.840 -0.004 0.000 0.763 520 L CB -0.468 41.623 42.059 0.053 0.000 0.908 520 L HN 0.336 nan 8.230 nan 0.000 0.437 521 Y N 0.461 120.704 120.300 -0.094 0.000 2.163 521 Y HA -0.263 4.286 4.550 -0.001 0.000 0.288 521 Y C 1.707 177.603 175.900 -0.006 0.000 1.136 521 Y CA 1.875 59.881 58.100 -0.158 0.000 1.147 521 Y CB 0.122 38.353 38.460 -0.382 0.000 0.987 521 Y HN 0.398 nan 8.280 nan 0.000 0.509 522 W N -1.402 119.877 121.300 -0.036 0.000 1.231 522 W HA 0.572 5.231 4.660 -0.001 0.000 0.192 522 W C -0.035 176.447 176.519 -0.063 0.000 0.744 522 W CA -0.980 56.296 57.345 -0.115 0.000 0.890 522 W CB -0.536 28.884 29.460 -0.066 0.000 0.865 522 W HN 0.346 nan 8.180 nan 0.000 0.440 523 G N 1.583 110.554 108.800 0.284 0.000 3.402 523 G HA2 0.014 3.973 3.960 -0.001 0.000 0.686 523 G HA3 0.014 3.973 3.960 -0.001 0.000 0.686 523 G C -0.608 174.512 174.900 0.366 0.000 0.983 523 G CA -0.521 44.663 45.100 0.141 0.000 0.821 523 G HN 0.884 nan 8.290 nan 0.000 0.500 524 C N 2.844 122.485 119.300 0.568 0.000 2.365 524 C HA 0.928 5.388 4.460 -0.001 0.000 0.351 524 C C 0.791 175.901 174.990 0.200 0.000 1.240 524 C CA 0.352 59.590 59.018 0.367 0.000 2.062 524 C CB 0.831 28.765 27.740 0.324 0.000 2.387 524 C HN 1.044 nan 8.230 nan 0.000 0.537 525 T N 5.590 120.201 114.554 0.096 0.000 2.881 525 T HA 0.641 4.990 4.350 -0.001 0.000 0.291 525 T C -0.774 173.922 174.700 -0.008 0.000 0.990 525 T CA -0.385 61.735 62.100 0.034 0.000 0.976 525 T CB 0.875 69.756 68.868 0.022 0.000 0.970 525 T HN 0.881 nan 8.240 nan 0.000 0.438 526 R N 1.884 122.357 120.500 -0.045 0.000 2.644 526 R HA 0.311 4.651 4.340 -0.001 0.000 0.257 526 R C -1.229 175.011 176.300 -0.100 0.000 1.082 526 R CA -0.508 55.551 56.100 -0.069 0.000 0.927 526 R CB 1.145 31.384 30.300 -0.102 0.000 1.258 526 R HN 0.607 nan 8.270 nan 0.000 0.459 527 T N 2.167 116.676 114.554 -0.076 0.000 2.829 527 T HA 0.310 4.659 4.350 -0.001 0.000 0.293 527 T C 1.192 175.798 174.700 -0.158 0.000 0.970 527 T CA 1.558 63.605 62.100 -0.087 0.000 1.168 527 T CB 0.893 69.733 68.868 -0.047 0.000 0.911 527 T HN 0.865 nan 8.240 nan 0.000 0.535 528 G N 1.855 110.505 108.800 -0.249 0.000 2.232 528 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.226 528 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.226 528 G C 0.562 175.004 174.900 -0.763 0.000 0.996 528 G CA -0.170 44.662 45.100 -0.446 0.000 0.626 528 G HN 0.921 nan 8.290 nan 0.000 0.509 529 C N 2.007 120.998 119.300 -0.514 0.000 2.373 529 C HA 0.731 5.191 4.460 -0.001 0.000 0.354 529 C C 1.565 176.308 174.990 -0.413 0.000 1.249 529 C CA -0.501 58.215 59.018 -0.504 0.000 1.784 529 C CB -1.027 26.548 27.740 -0.275 0.000 2.408 529 C HN 0.349 nan 8.230 nan 0.000 0.542 530 Y N 3.361 123.503 120.300 -0.263 0.000 2.482 530 Y HA 0.308 4.857 4.550 -0.001 0.000 0.270 530 Y C 1.724 177.500 175.900 -0.207 0.000 1.152 530 Y CA 0.438 58.425 58.100 -0.189 0.000 1.292 530 Y CB -0.468 37.892 38.460 -0.168 0.000 1.070 530 Y HN 1.014 nan 8.280 nan 0.000 0.528 531 G N -0.174 108.468 108.800 -0.263 0.000 2.499 531 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.474 531 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.474 531 G C 0.341 175.010 174.900 -0.385 0.000 1.044 531 G CA -0.550 44.161 45.100 -0.648 0.000 1.316 531 G HN 0.449 nan 8.290 nan 0.000 0.617 532 C N -0.020 119.053 119.300 -0.379 0.000 2.539 532 C HA 0.635 5.094 4.460 -0.001 0.000 0.271 532 C C 0.710 175.552 174.990 -0.246 0.000 1.412 532 C CA -0.310 58.584 59.018 -0.206 0.000 1.729 532 C CB -1.144 26.526 27.740 -0.117 0.000 1.739 532 C HN 1.049 nan 8.230 nan 0.000 0.570 533 L N 0.988 122.175 121.223 -0.059 0.000 2.470 533 L HA 0.829 5.168 4.340 -0.001 0.000 0.268 533 L C -0.595 176.335 176.870 0.100 0.000 0.964 533 L CA -0.101 54.722 54.840 -0.028 0.000 0.839 533 L CB 1.654 43.742 42.059 0.047 0.000 1.276 533 L HN 0.374 nan 8.230 nan 0.000 0.403 534 A N 4.489 127.346 122.820 0.063 0.000 2.597 534 A HA 0.800 5.119 4.320 -0.001 0.000 0.292 534 A C -3.081 174.561 177.584 0.097 0.000 1.057 534 A CA -1.101 50.998 52.037 0.103 0.000 0.674 534 A CB 1.094 20.173 19.000 0.131 0.000 1.278 534 A HN 0.414 nan 8.150 nan 0.000 0.416 535 P HA 0.088 nan 4.420 nan 0.000 0.264 535 P C 0.719 178.139 177.300 0.200 0.000 1.183 535 P CA 0.010 63.185 63.100 0.124 0.000 0.763 535 P CB 0.173 31.928 31.700 0.092 0.000 0.807 536 F N 4.147 124.116 119.950 0.032 0.000 2.091 536 F HA -0.263 4.264 4.527 -0.001 0.000 0.299 536 F C 1.993 177.833 175.800 0.066 0.000 1.103 536 F CA 1.580 59.606 58.000 0.044 0.000 1.228 536 F CB -1.174 37.854 39.000 0.046 0.000 0.984 536 F HN 0.423 nan 8.300 nan 0.000 0.477 537 C N -0.562 118.761 119.300 0.040 0.000 2.422 537 C HA -0.038 4.422 4.460 -0.001 0.000 0.286 537 C C 1.937 176.922 174.990 -0.009 0.000 1.412 537 C CA 0.929 59.897 59.018 -0.084 0.000 1.786 537 C CB -1.755 25.953 27.740 -0.053 0.000 1.835 537 C HN 0.564 nan 8.230 nan 0.000 0.533 538 E N -0.310 119.928 120.200 0.063 0.000 2.562 538 E HA 0.267 4.616 4.350 -0.001 0.000 0.214 538 E C 0.120 176.794 176.600 0.123 0.000 0.979 538 E CA -0.510 55.932 56.400 0.070 0.000 1.002 538 E CB 0.345 30.082 29.700 0.063 0.000 1.048 538 E HN 0.518 nan 8.360 nan 0.000 0.488 539 L N 2.451 123.779 121.223 0.174 0.000 2.499 539 L HA 0.058 4.397 4.340 -0.001 0.000 0.273 539 L C -0.386 176.610 176.870 0.210 0.000 1.195 539 L CA 0.124 55.079 54.840 0.191 0.000 0.882 539 L CB 0.382 42.585 42.059 0.240 0.000 1.133 539 L HN -0.075 nan 8.230 nan 0.000 0.483 540 N N 6.221 125.027 118.700 0.177 0.000 2.402 540 N HA 0.150 4.889 4.740 -0.001 0.000 0.252 540 N C 0.560 176.106 175.510 0.059 0.000 1.118 540 N CA -0.027 53.122 53.050 0.165 0.000 0.945 540 N CB 1.100 39.663 38.487 0.126 0.000 1.147 540 N HN 0.688 nan 8.380 nan 0.000 0.495 541 L N 1.013 122.104 121.223 -0.220 0.000 2.567 541 L HA 0.209 4.549 4.340 -0.001 0.000 0.225 541 L C 1.091 177.590 176.870 -0.619 0.000 1.119 541 L CA -0.067 54.510 54.840 -0.438 0.000 0.871 541 L CB -0.394 41.009 42.059 -1.094 0.000 1.036 541 L HN 0.682 nan 8.230 nan 0.000 0.459 542 G N 0.120 108.385 108.800 -0.892 0.000 2.690 542 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.686 542 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.686 542 G C -0.252 174.316 174.900 -0.554 0.000 1.277 542 G CA -0.396 43.981 45.100 -1.205 0.000 0.799 542 G HN 0.084 nan 8.290 nan 0.000 0.613 543 D N 0.173 120.388 120.400 -0.309 0.000 2.312 543 D HA -0.010 4.629 4.640 -0.001 0.000 0.211 543 D C 2.036 178.286 176.300 -0.083 0.000 0.964 543 D CA 1.131 55.087 54.000 -0.074 0.000 0.877 543 D CB 0.122 40.917 40.800 -0.009 0.000 0.924 543 D HN 0.554 nan 8.370 nan 0.000 0.515 544 K N 0.214 120.541 120.400 -0.122 0.000 2.437 544 K HA 0.086 4.405 4.320 -0.001 0.000 0.205 544 K C 1.553 178.103 176.600 -0.082 0.000 1.026 544 K CA -0.121 56.135 56.287 -0.051 0.000 1.153 544 K CB 0.307 32.814 32.500 0.012 0.000 0.863 544 K HN 0.200 nan 8.250 nan 0.000 0.502 545 C N -0.972 118.180 119.300 -0.248 0.000 2.449 545 C HA 0.090 4.549 4.460 -0.001 0.000 0.283 545 C C 1.838 176.819 174.990 -0.015 0.000 1.453 545 C CA -0.083 58.784 59.018 -0.252 0.000 1.779 545 C CB -1.048 26.244 27.740 -0.748 0.000 1.779 545 C HN 0.392 nan 8.230 nan 0.000 0.546 546 L N 0.504 121.733 121.223 0.011 0.000 2.509 546 L HA 0.125 4.465 4.340 -0.001 0.000 0.222 546 L C 0.317 177.235 176.870 0.079 0.000 1.123 546 L CA 0.465 55.371 54.840 0.110 0.000 0.856 546 L CB -0.543 41.594 42.059 0.129 0.000 0.985 546 L HN 0.218 nan 8.230 nan 0.000 0.456 547 D N 1.237 121.671 120.400 0.055 0.000 2.401 547 D HA 0.202 4.842 4.640 -0.001 0.000 0.254 547 D C 1.247 177.584 176.300 0.061 0.000 1.192 547 D CA 0.996 55.029 54.000 0.055 0.000 0.885 547 D CB 0.971 41.800 40.800 0.048 0.000 1.147 547 D HN 0.256 nan 8.370 nan 0.000 0.478 548 G N 1.881 110.718 108.800 0.062 0.000 2.187 548 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.261 548 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.261 548 G C 1.205 176.143 174.900 0.062 0.000 1.000 548 G CA 0.473 45.610 45.100 0.062 0.000 0.718 548 G HN 0.523 nan 8.290 nan 0.000 0.519 549 V N -0.386 119.568 119.914 0.066 0.000 2.490 549 V HA 0.142 4.262 4.120 -0.001 0.000 0.250 549 V C 1.472 177.590 176.094 0.040 0.000 1.061 549 V CA 1.937 64.271 62.300 0.056 0.000 1.064 549 V CB -0.070 31.788 31.823 0.058 0.000 0.670 549 V HN 0.426 nan 8.190 nan 0.000 0.461 550 L N 2.124 123.383 121.223 0.061 0.000 2.255 550 L HA 0.432 4.771 4.340 -0.001 0.000 0.289 550 L C 0.617 177.557 176.870 0.117 0.000 1.046 550 L CA -0.274 54.631 54.840 0.107 0.000 0.816 550 L CB 0.714 42.827 42.059 0.091 0.000 1.197 550 L HN 0.330 nan 8.230 nan 0.000 0.427 551 N N 2.315 121.082 118.700 0.113 0.000 2.708 551 N HA -0.276 4.463 4.740 -0.001 0.000 0.251 551 N C 0.185 175.721 175.510 0.044 0.000 1.123 551 N CA 1.217 54.311 53.050 0.073 0.000 0.739 551 N CB -1.626 36.922 38.487 0.102 0.000 1.113 551 N HN 0.838 nan 8.380 nan 0.000 0.561 552 N N -1.005 117.722 118.700 0.046 0.000 2.710 552 N HA -0.248 4.492 4.740 -0.001 0.000 0.249 552 N C -0.915 174.623 175.510 0.046 0.000 1.059 552 N CA 0.963 54.037 53.050 0.041 0.000 0.720 552 N CB -0.573 37.929 38.487 0.026 0.000 0.983 552 N HN 0.481 nan 8.380 nan 0.000 0.544 553 N N -0.009 118.729 118.700 0.063 0.000 2.518 553 N HA 0.228 4.967 4.740 -0.001 0.000 0.254 553 N C 0.762 176.336 175.510 0.106 0.000 0.979 553 N CA -0.021 53.077 53.050 0.079 0.000 0.930 553 N CB 1.153 39.689 38.487 0.081 0.000 1.152 553 N HN 0.163 nan 8.380 nan 0.000 0.505 554 S N 3.316 119.082 115.700 0.111 0.000 2.402 554 S HA -0.163 4.307 4.470 -0.001 0.000 0.229 554 S C 1.721 176.398 174.600 0.127 0.000 1.021 554 S CA 0.564 58.827 58.200 0.106 0.000 0.974 554 S CB -0.534 62.725 63.200 0.097 0.000 0.800 554 S HN 0.676 nan 8.310 nan 0.000 0.484 555 Y N 2.350 122.680 120.300 0.050 0.000 2.184 555 Y HA -0.019 4.530 4.550 -0.001 0.000 0.290 555 Y C 2.561 178.493 175.900 0.054 0.000 1.129 555 Y CA 1.850 59.980 58.100 0.051 0.000 1.144 555 Y CB -0.140 38.352 38.460 0.054 0.000 0.995 555 Y HN 0.170 nan 8.280 nan 0.000 0.513 556 E N -0.344 119.985 120.200 0.215 0.000 2.106 556 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 556 E C 2.336 178.958 176.600 0.037 0.000 0.984 556 E CA 1.347 57.823 56.400 0.127 0.000 0.806 556 E CB -0.369 29.431 29.700 0.166 0.000 0.750 556 E HN 0.401 nan 8.360 nan 0.000 0.458 557 S N 1.431 117.161 115.700 0.050 0.000 2.383 557 S HA -0.128 4.341 4.470 -0.001 0.000 0.227 557 S C 1.453 176.061 174.600 0.012 0.000 1.026 557 S CA 1.133 59.355 58.200 0.037 0.000 0.981 557 S CB -0.159 63.073 63.200 0.054 0.000 0.818 557 S HN 0.198 nan 8.310 nan 0.000 0.472 558 D N 1.400 121.784 120.400 -0.026 0.000 2.178 558 D HA 0.002 4.641 4.640 -0.001 0.000 0.201 558 D C 1.746 178.002 176.300 -0.074 0.000 0.980 558 D CA 0.628 54.595 54.000 -0.055 0.000 0.842 558 D CB -0.325 40.414 40.800 -0.100 0.000 0.948 558 D HN 0.347 nan 8.370 nan 0.000 0.472 559 I N 0.260 120.757 120.570 -0.122 0.000 2.179 559 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 559 I C 2.281 178.410 176.117 0.021 0.000 1.088 559 I CA 0.581 61.831 61.300 -0.083 0.000 1.357 559 I CB -0.087 37.853 38.000 -0.101 0.000 1.051 559 I HN 0.023 nan 8.210 nan 0.000 0.409 560 L N 0.931 122.171 121.223 0.030 0.000 2.046 560 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 560 L C 2.387 179.350 176.870 0.154 0.000 1.077 560 L CA 1.872 56.768 54.840 0.094 0.000 0.747 560 L CB -0.603 41.491 42.059 0.059 0.000 0.896 560 L HN 0.063 nan 8.230 nan 0.000 0.432 561 K N -0.425 120.034 120.400 0.097 0.000 2.063 561 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 561 K C 1.898 178.553 176.600 0.091 0.000 1.048 561 K CA 1.613 57.958 56.287 0.097 0.000 0.928 561 K CB -0.367 32.172 32.500 0.064 0.000 0.713 561 K HN 0.394 nan 8.250 nan 0.000 0.442 562 N N 0.420 119.164 118.700 0.073 0.000 2.142 562 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 562 N C 1.648 177.208 175.510 0.084 0.000 1.023 562 N CA 1.043 54.127 53.050 0.056 0.000 0.852 562 N CB -0.464 38.039 38.487 0.027 0.000 0.998 562 N HN 0.266 nan 8.380 nan 0.000 0.424 563 Y N 1.589 121.901 120.300 0.019 0.000 2.165 563 Y HA -0.100 4.449 4.550 -0.001 0.000 0.286 563 Y C 2.067 178.000 175.900 0.056 0.000 1.155 563 Y CA 1.437 59.559 58.100 0.036 0.000 1.164 563 Y CB -0.353 38.137 38.460 0.049 0.000 0.978 563 Y HN -0.027 nan 8.280 nan 0.000 0.513 564 L N -0.318 121.001 121.223 0.160 0.000 2.072 564 L HA -0.137 4.202 4.340 -0.001 0.000 0.205 564 L C 2.816 179.670 176.870 -0.026 0.000 1.079 564 L CA 1.042 55.923 54.840 0.069 0.000 0.752 564 L CB -0.983 41.174 42.059 0.164 0.000 0.906 564 L HN 0.328 nan 8.230 nan 0.000 0.436 565 A N -0.433 122.389 122.820 0.003 0.000 1.930 565 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 565 A C 2.345 179.901 177.584 -0.047 0.000 1.175 565 A CA 2.133 54.164 52.037 -0.011 0.000 0.627 565 A CB -0.868 18.138 19.000 0.010 0.000 0.815 565 A HN 0.357 nan 8.150 nan 0.000 0.443 566 T N -0.221 114.287 114.554 -0.075 0.000 2.803 566 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 566 T C 1.721 176.347 174.700 -0.124 0.000 1.052 566 T CA 1.753 63.796 62.100 -0.095 0.000 1.136 566 T CB -0.202 68.600 68.868 -0.110 0.000 0.864 566 T HN 0.547 nan 8.240 nan 0.000 0.467 567 R N -0.013 120.381 120.500 -0.177 0.000 2.393 567 R HA 0.330 4.669 4.340 -0.001 0.000 0.244 567 R C 1.454 177.699 176.300 -0.093 0.000 0.920 567 R CA 0.293 56.297 56.100 -0.160 0.000 1.076 567 R CB 0.428 30.575 30.300 -0.255 0.000 1.119 567 R HN 0.356 nan 8.270 nan 0.000 0.524 568 G N 1.572 110.330 108.800 -0.070 0.000 2.198 568 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.260 568 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.260 568 G C -0.023 174.853 174.900 -0.040 0.000 1.025 568 G CA 0.070 45.142 45.100 -0.046 0.000 0.769 568 G HN 0.180 nan 8.290 nan 0.000 0.507 569 L N 0.657 121.860 121.223 -0.034 0.000 2.343 569 L HA 0.709 5.049 4.340 -0.001 0.000 0.275 569 L C 1.191 178.056 176.870 -0.008 0.000 1.056 569 L CA -0.297 54.534 54.840 -0.015 0.000 0.804 569 L CB 1.588 43.663 42.059 0.027 0.000 1.203 569 L HN 0.370 nan 8.230 nan 0.000 0.440 570 T N -3.222 111.303 114.554 -0.047 0.000 2.948 570 T HA 0.193 4.543 4.350 -0.001 0.000 0.285 570 T C 1.137 175.821 174.700 -0.026 0.000 1.019 570 T CA -0.799 61.261 62.100 -0.068 0.000 1.013 570 T CB 1.220 69.951 68.868 -0.229 0.000 1.117 570 T HN 0.796 nan 8.240 nan 0.000 0.533 571 W N 0.605 121.912 121.300 0.011 0.000 2.350 571 W HA -0.050 4.609 4.660 -0.001 0.000 0.289 571 W C 1.203 177.739 176.519 0.029 0.000 1.215 571 W CA 0.677 58.056 57.345 0.058 0.000 1.236 571 W CB -0.778 28.737 29.460 0.092 0.000 1.130 571 W HN 0.518 nan 8.180 nan 0.000 0.541 572 K N 1.354 121.322 120.400 -0.720 0.000 2.057 572 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 572 K C 1.655 178.098 176.600 -0.262 0.000 1.049 572 K CA 1.889 57.757 56.287 -0.698 0.000 0.931 572 K CB -0.657 31.297 32.500 -0.910 0.000 0.714 572 K HN 0.400 nan 8.250 nan 0.000 0.440 573 N N 0.809 119.389 118.700 -0.200 0.000 2.120 573 N HA -0.160 4.580 4.740 -0.001 0.000 0.188 573 N C 1.913 177.393 175.510 -0.050 0.000 1.024 573 N CA 1.232 54.224 53.050 -0.096 0.000 0.852 573 N CB -0.103 38.348 38.487 -0.060 0.000 1.003 573 N HN 0.145 nan 8.380 nan 0.000 0.424 574 M N 0.535 120.086 119.600 -0.082 0.000 2.132 574 M HA -0.100 4.379 4.480 -0.001 0.000 0.263 574 M C 1.972 178.221 176.300 -0.085 0.000 1.065 574 M CA 1.265 56.404 55.300 -0.269 0.000 1.122 574 M CB 0.048 32.350 32.600 -0.497 0.000 1.365 574 M HN 0.174 nan 8.290 nan 0.000 0.411 575 L N 0.247 121.525 121.223 0.092 0.000 2.046 575 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 575 L C 2.109 178.993 176.870 0.024 0.000 1.077 575 L CA 2.164 57.090 54.840 0.145 0.000 0.747 575 L CB -1.158 41.053 42.059 0.253 0.000 0.896 575 L HN 0.303 nan 8.230 nan 0.000 0.432 576 T N -0.647 113.897 114.554 -0.018 0.000 2.684 576 T HA -0.257 4.092 4.350 -0.001 0.000 0.267 576 T C 1.767 176.463 174.700 -0.007 0.000 1.036 576 T CA 1.803 63.881 62.100 -0.036 0.000 1.148 576 T CB -0.214 68.624 68.868 -0.051 0.000 0.863 576 T HN 0.494 nan 8.240 nan 0.000 0.436 577 E N 0.507 120.728 120.200 0.034 0.000 2.077 577 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 577 E C 2.333 178.954 176.600 0.036 0.000 0.989 577 E CA 1.130 57.569 56.400 0.066 0.000 0.800 577 E CB -0.021 29.798 29.700 0.199 0.000 0.746 577 E HN 0.357 nan 8.360 nan 0.000 0.452 578 S N 0.588 116.360 115.700 0.121 0.000 2.382 578 S HA -0.094 4.375 4.470 -0.001 0.000 0.228 578 S C 1.893 176.527 174.600 0.057 0.000 1.027 578 S CA 0.704 59.009 58.200 0.176 0.000 0.991 578 S CB -0.110 63.305 63.200 0.358 0.000 0.823 578 S HN 0.281 nan 8.310 nan 0.000 0.469 579 L N 0.841 122.076 121.223 0.020 0.000 2.217 579 L HA -0.005 4.335 4.340 -0.001 0.000 0.211 579 L C 2.212 179.066 176.870 -0.026 0.000 1.107 579 L CA 0.461 55.299 54.840 -0.004 0.000 0.783 579 L CB -0.417 41.602 42.059 -0.067 0.000 0.919 579 L HN 0.193 nan 8.230 nan 0.000 0.442 580 V N 0.118 119.998 119.914 -0.057 0.000 2.295 580 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 580 V C 2.727 178.751 176.094 -0.117 0.000 1.049 580 V CA 1.890 64.147 62.300 -0.071 0.000 1.024 580 V CB -0.641 31.140 31.823 -0.070 0.000 0.648 580 V HN 0.485 nan 8.190 nan 0.000 0.447 581 A N -0.372 122.302 122.820 -0.243 0.000 1.902 581 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 581 A C 2.150 179.632 177.584 -0.169 0.000 1.181 581 A CA 2.024 53.824 52.037 -0.394 0.000 0.623 581 A CB -0.598 17.718 19.000 -1.140 0.000 0.818 581 A HN 0.454 nan 8.150 nan 0.000 0.443 582 L N -0.273 120.927 121.223 -0.039 0.000 2.012 582 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 582 L C 2.460 179.373 176.870 0.071 0.000 1.073 582 L CA 2.522 57.428 54.840 0.111 0.000 0.748 582 L CB -0.641 41.518 42.059 0.167 0.000 0.891 582 L HN 0.539 nan 8.230 nan 0.000 0.431 583 Q N -0.769 119.050 119.800 0.032 0.000 2.170 583 Q HA -0.194 4.145 4.340 -0.001 0.000 0.203 583 Q C 2.271 178.283 176.000 0.021 0.000 0.976 583 Q CA 1.352 57.173 55.803 0.030 0.000 0.858 583 Q CB 0.021 28.768 28.738 0.014 0.000 0.907 583 Q HN 0.524 nan 8.270 nan 0.000 0.433 584 R N -1.340 119.159 120.500 -0.002 0.000 2.276 584 R HA -0.028 4.312 4.340 -0.001 0.000 0.203 584 R C 1.114 177.427 176.300 0.021 0.000 1.017 584 R CA 0.660 56.759 56.100 -0.002 0.000 1.010 584 R CB 0.217 30.499 30.300 -0.030 0.000 0.900 584 R HN 0.439 nan 8.270 nan 0.000 0.469 585 G N -0.080 108.747 108.800 0.044 0.000 2.141 585 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.242 585 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.242 585 G C 0.672 175.625 174.900 0.088 0.000 0.982 585 G CA 0.280 45.423 45.100 0.072 0.000 0.662 585 G HN 0.200 nan 8.290 nan 0.000 0.527 586 V N -0.246 119.712 119.914 0.072 0.000 2.535 586 V HA 0.309 4.428 4.120 -0.001 0.000 0.246 586 V C 1.306 177.607 176.094 0.346 0.000 1.045 586 V CA 1.192 63.559 62.300 0.111 0.000 1.058 586 V CB -0.360 31.453 31.823 -0.017 0.000 0.689 586 V HN 0.265 nan 8.190 nan 0.000 0.461 587 F N 0.017 120.001 119.950 0.057 0.000 2.432 587 F HA 0.714 5.241 4.527 -0.001 0.000 0.329 587 F C -0.019 175.828 175.800 0.077 0.000 1.076 587 F CA -1.933 56.109 58.000 0.071 0.000 1.018 587 F CB 1.042 40.093 39.000 0.085 0.000 1.201 587 F HN -0.134 nan 8.300 nan 0.000 0.489 588 L N 2.726 124.092 121.223 0.238 0.000 2.333 588 L HA 0.659 4.999 4.340 -0.001 0.000 0.263 588 L C -1.044 175.908 176.870 0.136 0.000 1.014 588 L CA -0.835 54.103 54.840 0.163 0.000 0.820 588 L CB 2.636 44.758 42.059 0.106 0.000 1.352 588 L HN 0.336 nan 8.230 nan 0.000 0.421 589 L N 0.009 121.319 121.223 0.144 0.000 2.370 589 L HA 0.430 4.769 4.340 -0.001 0.000 0.266 589 L C 0.857 177.798 176.870 0.119 0.000 1.002 589 L CA -0.377 54.537 54.840 0.123 0.000 0.818 589 L CB 2.339 44.481 42.059 0.139 0.000 1.325 589 L HN 0.641 nan 8.230 nan 0.000 0.418 590 S N -0.449 115.298 115.700 0.078 0.000 2.368 590 S HA -0.097 4.372 4.470 -0.001 0.000 0.225 590 S C 0.272 174.951 174.600 0.132 0.000 1.030 590 S CA 1.009 59.259 58.200 0.083 0.000 0.999 590 S CB -0.092 63.128 63.200 0.035 0.000 0.844 590 S HN 0.622 nan 8.310 nan 0.000 0.459 591 D N 1.735 122.179 120.400 0.073 0.000 2.508 591 D HA 0.116 4.755 4.640 -0.001 0.000 0.224 591 D C 0.613 176.929 176.300 0.027 0.000 1.171 591 D CA -0.136 53.878 54.000 0.023 0.000 1.006 591 D CB 0.051 40.824 40.800 -0.044 0.000 1.073 591 D HN 0.618 nan 8.370 nan 0.000 0.513 592 Y N 0.025 120.336 120.300 0.017 0.000 2.571 592 Y HA 0.053 4.602 4.550 -0.001 0.000 0.294 592 Y C 1.460 177.384 175.900 0.039 0.000 1.141 592 Y CA 0.405 58.525 58.100 0.033 0.000 1.308 592 Y CB -0.015 38.462 38.460 0.028 0.000 1.002 592 Y HN -0.017 nan 8.280 nan 0.000 0.551 593 R N 0.553 120.809 120.500 -0.407 0.000 2.334 593 R HA 0.235 4.574 4.340 -0.001 0.000 0.216 593 R C -0.207 176.036 176.300 -0.096 0.000 0.905 593 R CA -0.084 55.850 56.100 -0.276 0.000 1.064 593 R CB 0.417 30.470 30.300 -0.411 0.000 1.046 593 R HN 0.130 nan 8.270 nan 0.000 0.508 594 V N 2.409 122.294 119.914 -0.048 0.000 2.572 594 V HA 0.028 4.148 4.120 -0.001 0.000 0.291 594 V C 0.838 176.997 176.094 0.109 0.000 1.039 594 V CA 0.326 62.633 62.300 0.013 0.000 1.055 594 V CB 1.174 32.986 31.823 -0.018 0.000 0.969 594 V HN 0.349 nan 8.190 nan 0.000 0.482 595 T N 1.505 116.141 114.554 0.136 0.000 2.910 595 T HA 0.527 4.876 4.350 -0.001 0.000 0.287 595 T C 1.302 176.158 174.700 0.259 0.000 1.050 595 T CA -0.025 62.178 62.100 0.172 0.000 1.011 595 T CB 1.649 70.577 68.868 0.100 0.000 1.195 595 T HN 0.679 nan 8.240 nan 0.000 0.540 596 G N -0.051 108.854 108.800 0.175 0.000 2.499 596 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.221 596 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.221 596 G C 0.870 175.853 174.900 0.139 0.000 1.109 596 G CA 0.688 45.856 45.100 0.112 0.000 0.749 596 G HN 0.798 nan 8.290 nan 0.000 0.568 597 D N -0.097 120.373 120.400 0.117 0.000 2.354 597 D HA 0.045 4.685 4.640 -0.001 0.000 0.209 597 D C 1.003 177.359 176.300 0.094 0.000 1.015 597 D CA 0.261 54.314 54.000 0.089 0.000 0.867 597 D CB -0.034 40.800 40.800 0.057 0.000 0.933 597 D HN 0.081 nan 8.370 nan 0.000 0.520 598 T N 1.217 115.838 114.554 0.112 0.000 2.908 598 T HA 0.072 4.421 4.350 -0.001 0.000 0.301 598 T C 0.551 175.292 174.700 0.068 0.000 1.019 598 T CA -0.072 62.069 62.100 0.069 0.000 1.152 598 T CB 1.512 70.406 68.868 0.043 0.000 0.966 598 T HN -0.230 nan 8.240 nan 0.000 0.540 599 V N 6.331 126.266 119.914 0.036 0.000 2.387 599 V HA 0.313 4.433 4.120 -0.001 0.000 0.260 599 V C 0.012 176.101 176.094 -0.010 0.000 1.054 599 V CA -0.353 61.965 62.300 0.029 0.000 0.967 599 V CB -0.606 31.235 31.823 0.030 0.000 1.036 599 V HN 0.616 nan 8.190 nan 0.000 0.481 600 L N 4.895 126.096 121.223 -0.037 0.000 2.322 600 L HA 0.891 5.230 4.340 -0.001 0.000 0.252 600 L C 0.051 176.812 176.870 -0.180 0.000 1.055 600 L CA -0.972 53.801 54.840 -0.113 0.000 0.849 600 L CB 0.787 42.739 42.059 -0.178 0.000 1.446 600 L HN 0.586 nan 8.230 nan 0.000 0.416 601 C N -1.588 117.538 119.300 -0.289 0.000 2.345 601 C HA 0.501 4.960 4.460 -0.001 0.000 0.369 601 C C 1.810 176.634 174.990 -0.277 0.000 1.273 601 C CA -0.311 58.407 59.018 -0.500 0.000 2.310 601 C CB 0.186 27.331 27.740 -0.993 0.000 2.219 601 C HN 0.870 nan 8.230 nan 0.000 0.587 602 Y N 0.792 120.883 120.300 -0.349 0.000 2.081 602 Y HA -0.187 4.363 4.550 -0.001 0.000 0.280 602 Y C 2.385 178.212 175.900 -0.121 0.000 1.163 602 Y CA 2.357 60.353 58.100 -0.173 0.000 1.135 602 Y CB -0.996 37.381 38.460 -0.138 0.000 0.970 602 Y HN 0.797 nan 8.280 nan 0.000 0.498 603 C N -0.647 118.513 119.300 -0.233 0.000 2.429 603 C HA -0.203 4.257 4.460 -0.001 0.000 0.277 603 C C 3.026 177.870 174.990 -0.243 0.000 1.262 603 C CA 1.092 59.952 59.018 -0.264 0.000 1.733 603 C CB -1.712 26.019 27.740 -0.015 0.000 2.010 603 C HN 0.801 nan 8.230 nan 0.000 0.483 604 C N 0.788 119.968 119.300 -0.200 0.000 2.446 604 C HA 0.021 4.480 4.460 -0.001 0.000 0.277 604 C C 2.973 177.777 174.990 -0.310 0.000 1.275 604 C CA 1.269 60.163 59.018 -0.207 0.000 1.727 604 C CB -1.839 25.794 27.740 -0.177 0.000 2.010 604 C HN 0.774 nan 8.230 nan 0.000 0.486 605 G N 0.359 108.942 108.800 -0.362 0.000 2.418 605 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 605 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 605 G C 1.523 176.304 174.900 -0.198 0.000 1.158 605 G CA 0.928 45.764 45.100 -0.440 0.000 0.771 605 G HN 0.448 nan 8.290 nan 0.000 0.545 606 L N 0.582 121.641 121.223 -0.273 0.000 2.046 606 L HA 0.095 4.434 4.340 -0.001 0.000 0.208 606 L C 2.747 179.601 176.870 -0.028 0.000 1.077 606 L CA 2.094 56.820 54.840 -0.190 0.000 0.747 606 L CB -0.595 41.176 42.059 -0.480 0.000 0.896 606 L HN 0.251 nan 8.230 nan 0.000 0.432 607 R N -1.194 119.244 120.500 -0.103 0.000 2.083 607 R HA -0.155 4.185 4.340 -0.001 0.000 0.237 607 R C 2.214 178.509 176.300 -0.008 0.000 1.137 607 R CA 1.842 57.909 56.100 -0.055 0.000 0.951 607 R CB -0.246 30.006 30.300 -0.080 0.000 0.851 607 R HN 0.407 nan 8.270 nan 0.000 0.434 608 S N 0.050 115.732 115.700 -0.030 0.000 2.406 608 S HA -0.102 4.368 4.470 -0.001 0.000 0.228 608 S C 1.333 176.094 174.600 0.269 0.000 1.020 608 S CA 0.921 59.157 58.200 0.061 0.000 0.965 608 S CB -0.298 62.853 63.200 -0.082 0.000 0.798 608 S HN 0.407 nan 8.310 nan 0.000 0.488 609 F N 2.815 122.888 119.950 0.204 0.000 2.171 609 F HA -0.072 4.455 4.527 -0.001 0.000 0.300 609 F C 2.156 178.020 175.800 0.107 0.000 1.090 609 F CA 1.283 59.414 58.000 0.219 0.000 1.293 609 F CB -0.143 38.954 39.000 0.161 0.000 1.013 609 F HN 0.012 nan 8.300 nan 0.000 0.486 610 R N 0.304 120.817 120.500 0.021 0.000 2.081 610 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 610 R C 2.189 178.449 176.300 -0.067 0.000 1.131 610 R CA 1.832 57.881 56.100 -0.085 0.000 0.960 610 R CB -0.494 29.805 30.300 -0.002 0.000 0.856 610 R HN 0.428 nan 8.270 nan 0.000 0.436 611 E N 0.612 120.802 120.200 -0.016 0.000 2.072 611 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 611 E C 2.090 178.679 176.600 -0.017 0.000 0.985 611 E CA 0.974 57.368 56.400 -0.010 0.000 0.801 611 E CB -0.055 29.648 29.700 0.004 0.000 0.750 611 E HN 0.278 nan 8.360 nan 0.000 0.452 612 L N 0.572 121.803 121.223 0.013 0.000 2.083 612 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 612 L C 2.544 179.376 176.870 -0.063 0.000 1.083 612 L CA 1.128 55.989 54.840 0.036 0.000 0.752 612 L CB -0.502 41.675 42.059 0.198 0.000 0.899 612 L HN 0.151 nan 8.230 nan 0.000 0.433 613 T N -1.451 112.983 114.554 -0.201 0.000 2.821 613 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 613 T C 1.691 176.337 174.700 -0.090 0.000 1.046 613 T CA 1.158 63.112 62.100 -0.243 0.000 1.139 613 T CB -0.316 68.215 68.868 -0.562 0.000 0.871 613 T HN 0.298 nan 8.240 nan 0.000 0.454 614 Y N 1.908 122.102 120.300 -0.176 0.000 2.181 614 Y HA -0.191 4.358 4.550 -0.001 0.000 0.288 614 Y C 2.533 178.321 175.900 -0.187 0.000 1.146 614 Y CA 1.455 59.472 58.100 -0.138 0.000 1.164 614 Y CB -0.241 38.147 38.460 -0.121 0.000 0.982 614 Y HN 0.235 nan 8.280 nan 0.000 0.515 615 Q N -1.554 118.137 119.800 -0.182 0.000 2.119 615 Q HA -0.234 4.105 4.340 -0.001 0.000 0.201 615 Q C 1.984 177.709 176.000 -0.459 0.000 0.972 615 Q CA 1.736 57.212 55.803 -0.545 0.000 0.847 615 Q CB -0.496 27.491 28.738 -1.251 0.000 0.903 615 Q HN 0.662 nan 8.270 nan 0.000 0.433 616 Y N 1.536 121.648 120.300 -0.312 0.000 2.097 616 Y HA -0.334 4.216 4.550 -0.001 0.000 0.282 616 Y C 2.521 178.347 175.900 -0.123 0.000 1.152 616 Y CA 2.062 60.179 58.100 0.027 0.000 1.136 616 Y CB -0.012 38.500 38.460 0.087 0.000 0.975 616 Y HN -0.054 nan 8.280 nan 0.000 0.498 617 R N 0.790 121.271 120.500 -0.033 0.000 2.083 617 R HA -0.209 4.131 4.340 -0.001 0.000 0.237 617 R C 2.259 178.372 176.300 -0.312 0.000 1.137 617 R CA 2.269 58.244 56.100 -0.207 0.000 0.951 617 R CB -0.916 29.225 30.300 -0.265 0.000 0.851 617 R HN 0.529 nan 8.270 nan 0.000 0.434 618 Q N -0.371 119.211 119.800 -0.365 0.000 2.197 618 Q HA -0.099 4.240 4.340 -0.001 0.000 0.207 618 Q C 0.898 176.783 176.000 -0.192 0.000 0.984 618 Q CA 1.504 57.130 55.803 -0.295 0.000 0.869 618 Q CB -0.044 28.537 28.738 -0.261 0.000 0.906 618 Q HN 0.463 nan 8.270 nan 0.000 0.426 619 N N -0.053 118.535 118.700 -0.186 0.000 2.336 619 N HA 0.101 4.840 4.740 -0.001 0.000 0.189 619 N C -0.247 175.141 175.510 -0.203 0.000 1.113 619 N CA 0.169 53.138 53.050 -0.136 0.000 0.858 619 N CB 0.491 38.960 38.487 -0.030 0.000 0.970 619 N HN 0.213 nan 8.380 nan 0.000 0.471 620 I N 2.786 123.183 120.570 -0.289 0.000 2.471 620 I HA 0.131 4.301 4.170 -0.001 0.000 0.286 620 I C -1.988 174.024 176.117 -0.175 0.000 1.079 620 I CA -1.535 59.580 61.300 -0.310 0.000 1.398 620 I CB 0.466 38.145 38.000 -0.534 0.000 1.403 620 I HN -0.283 nan 8.210 nan 0.000 0.530 621 P HA 0.052 nan 4.420 nan 0.000 0.268 621 P C 0.451 177.724 177.300 -0.044 0.000 1.205 621 P CA -0.142 62.925 63.100 -0.056 0.000 0.771 621 P CB 0.959 32.646 31.700 -0.023 0.000 0.858 622 A N 2.808 125.606 122.820 -0.037 0.000 1.978 622 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 622 A C 2.066 179.648 177.584 -0.003 0.000 1.170 622 A CA 2.192 54.215 52.037 -0.025 0.000 0.636 622 A CB -1.558 17.429 19.000 -0.022 0.000 0.810 622 A HN 0.619 nan 8.150 nan 0.000 0.448 623 S N -0.508 115.193 115.700 0.002 0.000 2.474 623 S HA -0.084 4.386 4.470 -0.001 0.000 0.235 623 S C 1.150 175.770 174.600 0.033 0.000 0.997 623 S CA 1.184 59.392 58.200 0.013 0.000 0.949 623 S CB -0.151 63.055 63.200 0.010 0.000 0.766 623 S HN 0.555 nan 8.310 nan 0.000 0.517 624 E N 0.637 120.868 120.200 0.051 0.000 2.479 624 E HA 0.354 4.704 4.350 -0.001 0.000 0.193 624 E C 0.080 176.768 176.600 0.147 0.000 1.049 624 E CA 0.033 56.502 56.400 0.114 0.000 0.870 624 E CB 0.133 29.951 29.700 0.197 0.000 0.944 624 E HN 0.581 nan 8.360 nan 0.000 0.492 625 L N 1.120 122.391 121.223 0.080 0.000 2.322 625 L HA 0.404 4.744 4.340 -0.001 0.000 0.269 625 L C -2.243 174.654 176.870 0.046 0.000 1.012 625 L CA -2.355 52.529 54.840 0.074 0.000 0.815 625 L CB 1.051 43.126 42.059 0.026 0.000 1.295 625 L HN -0.250 nan 8.230 nan 0.000 0.438 626 P HA -0.068 nan 4.420 nan 0.000 0.267 626 P C 0.599 177.911 177.300 0.020 0.000 1.200 626 P CA -0.090 63.025 63.100 0.026 0.000 0.772 626 P CB 0.768 32.481 31.700 0.021 0.000 0.855 627 V N 2.466 122.389 119.914 0.016 0.000 2.759 627 V HA -0.205 3.914 4.120 -0.001 0.000 0.256 627 V C 1.926 178.028 176.094 0.013 0.000 1.080 627 V CA 2.398 64.705 62.300 0.011 0.000 1.101 627 V CB -1.221 30.607 31.823 0.007 0.000 0.698 627 V HN 0.667 nan 8.190 nan 0.000 0.477 628 A N -0.752 122.080 122.820 0.019 0.000 2.067 628 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 628 A C 2.269 179.880 177.584 0.046 0.000 1.158 628 A CA 1.871 53.925 52.037 0.029 0.000 0.661 628 A CB -0.427 18.596 19.000 0.039 0.000 0.801 628 A HN 0.439 nan 8.150 nan 0.000 0.452 629 V N 0.174 120.113 119.914 0.041 0.000 2.346 629 V HA -0.168 3.951 4.120 -0.001 0.000 0.244 629 V C 2.908 179.021 176.094 0.033 0.000 1.037 629 V CA 2.312 64.644 62.300 0.052 0.000 1.029 629 V CB -1.032 30.808 31.823 0.028 0.000 0.663 629 V HN 0.791 nan 8.190 nan 0.000 0.454 630 T N -3.364 111.199 114.554 0.014 0.000 3.055 630 T HA -0.060 4.289 4.350 -0.001 0.000 0.265 630 T C 1.812 176.510 174.700 -0.004 0.000 1.111 630 T CA 1.238 63.339 62.100 0.002 0.000 1.118 630 T CB -0.104 68.763 68.868 -0.002 0.000 0.909 630 T HN 0.305 nan 8.240 nan 0.000 0.501 631 S N 0.965 116.662 115.700 -0.005 0.000 2.481 631 S HA 0.148 4.618 4.470 -0.001 0.000 0.231 631 S C 0.926 175.505 174.600 -0.035 0.000 0.996 631 S CA 0.053 58.243 58.200 -0.017 0.000 0.942 631 S CB -0.166 63.023 63.200 -0.018 0.000 0.768 631 S HN 0.539 nan 8.310 nan 0.000 0.520 632 R N 2.169 122.649 120.500 -0.034 0.000 2.442 632 R HA 0.231 4.570 4.340 -0.001 0.000 0.291 632 R C -2.671 173.603 176.300 -0.044 0.000 1.069 632 R CA -1.408 54.648 56.100 -0.072 0.000 1.022 632 R CB -0.003 30.260 30.300 -0.062 0.000 0.976 632 R HN 0.114 nan 8.270 nan 0.000 0.443 633 P HA 0.017 nan 4.420 nan 0.000 0.272 633 P C -0.899 176.456 177.300 0.092 0.000 1.223 633 P CA -0.249 62.870 63.100 0.032 0.000 0.784 633 P CB 0.547 32.292 31.700 0.074 0.000 0.923 634 D N 0.314 120.744 120.400 0.050 0.000 2.424 634 D HA 0.020 4.659 4.640 -0.001 0.000 0.244 634 D C 0.081 176.372 176.300 -0.016 0.000 1.134 634 D CA -0.062 53.936 54.000 -0.004 0.000 0.881 634 D CB 0.104 40.882 40.800 -0.036 0.000 1.191 634 D HN 0.303 nan 8.370 nan 0.000 0.445 635 C N 4.350 123.540 119.300 -0.184 0.000 2.632 635 C HA 0.034 4.493 4.460 -0.001 0.000 0.415 635 C C 1.941 176.809 174.990 -0.205 0.000 1.332 635 C CA -0.520 58.294 59.018 -0.341 0.000 1.874 635 C CB -1.120 26.307 27.740 -0.521 0.000 2.596 635 C HN 0.706 nan 8.230 nan 0.000 0.590 636 Y N 3.421 123.467 120.300 -0.423 0.000 2.181 636 Y HA -0.186 4.364 4.550 -0.001 0.000 0.284 636 Y C 1.528 177.106 175.900 -0.537 0.000 1.179 636 Y CA 2.527 60.288 58.100 -0.565 0.000 1.179 636 Y CB -0.153 37.778 38.460 -0.882 0.000 0.973 636 Y HN 0.914 nan 8.280 nan 0.000 0.519 637 W N 0.086 121.438 121.300 0.086 0.000 3.003 637 W HA 0.336 4.995 4.660 -0.001 0.000 0.257 637 W C 1.554 178.090 176.519 0.028 0.000 1.308 637 W CA 0.648 58.031 57.345 0.063 0.000 1.529 637 W CB -0.466 29.059 29.460 0.108 0.000 1.115 637 W HN 0.355 nan 8.180 nan 0.000 0.659 638 G N 1.794 110.700 108.800 0.176 0.000 2.598 638 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.244 638 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.244 638 G C 0.953 176.007 174.900 0.256 0.000 1.302 638 G CA 0.374 45.556 45.100 0.137 0.000 0.903 638 G HN 0.350 nan 8.290 nan 0.000 0.575 639 R N 0.098 120.703 120.500 0.175 0.000 2.152 639 R HA -0.027 4.313 4.340 -0.001 0.000 0.232 639 R C 1.411 177.771 176.300 0.100 0.000 1.117 639 R CA 1.816 58.011 56.100 0.158 0.000 0.981 639 R CB -0.330 29.956 30.300 -0.024 0.000 0.870 639 R HN 0.400 nan 8.270 nan 0.000 0.451 640 N N 0.800 119.552 118.700 0.087 0.000 2.336 640 N HA -0.003 4.737 4.740 -0.001 0.000 0.189 640 N C 0.078 175.629 175.510 0.069 0.000 1.113 640 N CA 0.080 53.159 53.050 0.048 0.000 0.858 640 N CB 0.008 38.505 38.487 0.016 0.000 0.970 640 N HN 0.189 nan 8.380 nan 0.000 0.471 641 C N 2.605 122.007 119.300 0.170 0.000 2.334 641 C HA -0.024 4.435 4.460 -0.001 0.000 0.395 641 C C 1.818 176.802 174.990 -0.010 0.000 1.507 641 C CA -0.199 58.914 59.018 0.158 0.000 1.494 641 C CB -0.057 27.928 27.740 0.408 0.000 2.509 641 C HN 0.341 nan 8.230 nan 0.000 0.599 642 R N 3.345 123.782 120.500 -0.106 0.000 2.275 642 R HA 0.005 4.345 4.340 -0.001 0.000 0.199 642 R C 1.861 178.080 176.300 -0.134 0.000 0.989 642 R CA 1.100 57.125 56.100 -0.124 0.000 1.016 642 R CB -0.858 29.345 30.300 -0.161 0.000 0.918 642 R HN 0.842 nan 8.270 nan 0.000 0.473 643 T N 1.651 116.097 114.554 -0.180 0.000 3.081 643 T HA -0.054 4.295 4.350 -0.001 0.000 0.255 643 T C 1.639 176.282 174.700 -0.095 0.000 1.113 643 T CA 0.425 62.379 62.100 -0.244 0.000 1.082 643 T CB 0.108 68.596 68.868 -0.633 0.000 0.939 643 T HN 0.439 nan 8.240 nan 0.000 0.506 644 Q N 1.716 121.479 119.800 -0.062 0.000 2.488 644 Q HA -0.003 4.337 4.340 -0.001 0.000 0.211 644 Q C 1.996 177.982 176.000 -0.023 0.000 0.967 644 Q CA 0.795 56.549 55.803 -0.081 0.000 0.926 644 Q CB -0.807 27.615 28.738 -0.527 0.000 0.992 644 Q HN 0.550 nan 8.270 nan 0.000 0.506 645 V N -1.783 118.120 119.914 -0.017 0.000 3.217 645 V HA 0.062 4.182 4.120 -0.001 0.000 0.264 645 V C 0.469 176.585 176.094 0.036 0.000 1.135 645 V CA 0.365 62.670 62.300 0.008 0.000 1.142 645 V CB -0.573 31.247 31.823 -0.004 0.000 0.754 645 V HN 0.120 nan 8.190 nan 0.000 0.484 646 K N 0.653 121.087 120.400 0.056 0.000 2.201 646 K HA 0.671 4.991 4.320 -0.001 0.000 0.278 646 K C 1.239 177.915 176.600 0.127 0.000 1.027 646 K CA 0.246 56.587 56.287 0.089 0.000 0.909 646 K CB 1.756 34.313 32.500 0.095 0.000 1.062 646 K HN 0.195 nan 8.250 nan 0.000 0.465 647 A N 2.256 125.142 122.820 0.110 0.000 1.908 647 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 647 A C 2.017 179.644 177.584 0.071 0.000 1.181 647 A CA 1.826 53.917 52.037 0.090 0.000 0.627 647 A CB -0.701 18.354 19.000 0.091 0.000 0.818 647 A HN 0.942 nan 8.150 nan 0.000 0.445 648 H N -1.709 117.386 119.070 0.042 0.000 2.321 648 H HA -0.199 4.357 4.556 -0.001 0.000 0.300 648 H C 2.027 177.390 175.328 0.059 0.000 1.087 648 H CA 2.308 58.373 56.048 0.027 0.000 1.319 648 H CB -0.322 29.473 29.762 0.055 0.000 1.379 648 H HN 0.684 nan 8.280 nan 0.000 0.501 649 H N -0.249 118.917 119.070 0.159 0.000 2.353 649 H HA -0.043 4.512 4.556 -0.001 0.000 0.300 649 H C 2.209 177.662 175.328 0.209 0.000 1.090 649 H CA 1.819 58.013 56.048 0.243 0.000 1.327 649 H CB -0.459 29.470 29.762 0.279 0.000 1.383 649 H HN 0.469 nan 8.280 nan 0.000 0.508 650 A N 0.584 123.469 122.820 0.110 0.000 1.908 650 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 650 A C 2.541 179.935 177.584 -0.317 0.000 1.181 650 A CA 1.827 53.869 52.037 0.008 0.000 0.627 650 A CB -0.816 18.199 19.000 0.025 0.000 0.818 650 A HN 0.642 nan 8.150 nan 0.000 0.445 651 M N -1.006 118.230 119.600 -0.607 0.000 2.200 651 M HA -0.088 4.392 4.480 -0.001 0.000 0.265 651 M C 2.107 178.030 176.300 -0.628 0.000 1.066 651 M CA 2.106 56.756 55.300 -1.083 0.000 1.127 651 M CB -0.132 32.002 32.600 -0.776 0.000 1.379 651 M HN 0.421 nan 8.290 nan 0.000 0.420 652 K N -0.299 119.775 120.400 -0.543 0.000 2.103 652 K HA -0.026 4.294 4.320 -0.001 0.000 0.204 652 K C -0.503 175.660 176.600 -0.729 0.000 1.052 652 K CA 0.779 56.661 56.287 -0.675 0.000 0.945 652 K CB 0.204 32.186 32.500 -0.864 0.000 0.722 652 K HN 0.226 nan 8.250 nan 0.000 0.443 653 F N 0.589 120.366 119.950 -0.289 0.000 2.546 653 F HA 0.236 4.763 4.527 -0.001 0.000 0.320 653 F C -0.090 175.583 175.800 -0.213 0.000 1.076 653 F CA -1.455 56.374 58.000 -0.285 0.000 0.928 653 F CB 1.119 39.839 39.000 -0.466 0.000 1.189 653 F HN -0.096 nan 8.300 nan 0.000 0.465 654 N N 0.862 119.565 118.700 0.006 0.000 2.475 654 N HA 0.088 4.827 4.740 -0.001 0.000 0.267 654 N C -0.319 175.122 175.510 -0.114 0.000 1.169 654 N CA 0.198 53.257 53.050 0.015 0.000 0.947 654 N CB 0.354 38.850 38.487 0.014 0.000 1.061 654 N HN 0.559 nan 8.380 nan 0.000 0.466 655 H N 2.638 121.788 119.070 0.133 0.000 2.592 655 H HA 0.326 4.881 4.556 -0.001 0.000 0.279 655 H C -0.320 175.111 175.328 0.172 0.000 1.089 655 H CA -0.257 55.882 56.048 0.152 0.000 1.150 655 H CB 0.370 30.236 29.762 0.173 0.000 1.575 655 H HN 0.467 nan 8.280 nan 0.000 0.547 656 I N 2.821 123.495 120.570 0.173 0.000 2.206 656 I HA 0.145 4.315 4.170 -0.001 0.000 0.292 656 I C 0.249 176.424 176.117 0.098 0.000 1.156 656 I CA -0.207 61.153 61.300 0.100 0.000 1.356 656 I CB -1.602 36.337 38.000 -0.100 0.000 1.494 656 I HN 0.339 nan 8.210 nan 0.000 0.601 657 C N 2.350 121.760 119.300 0.184 0.000 3.259 657 C HA 0.579 5.038 4.460 -0.001 0.000 0.344 657 C C -0.453 174.596 174.990 0.099 0.000 1.401 657 C CA -0.911 58.166 59.018 0.099 0.000 1.219 657 C CB 2.259 30.010 27.740 0.019 0.000 1.521 657 C HN 0.498 nan 8.230 nan 0.000 0.455 658 E N 0.457 120.675 120.200 0.030 0.000 2.250 658 E HA 0.428 4.778 4.350 -0.001 0.000 0.269 658 E C -0.418 176.146 176.600 -0.061 0.000 1.018 658 E CA -0.371 56.026 56.400 -0.006 0.000 0.873 658 E CB 1.077 30.765 29.700 -0.020 0.000 1.134 658 E HN 0.757 nan 8.360 nan 0.000 0.403 659 Q N 0.852 120.615 119.800 -0.060 0.000 2.398 659 Q HA -0.069 4.271 4.340 -0.001 0.000 0.329 659 Q C -0.806 175.028 176.000 -0.278 0.000 1.079 659 Q CA 0.813 56.538 55.803 -0.129 0.000 1.041 659 Q CB 0.058 28.764 28.738 -0.054 0.000 1.084 659 Q HN 0.286 nan 8.270 nan 0.000 0.386 660 T N 5.961 120.177 114.554 -0.562 0.000 2.834 660 T HA 0.222 4.572 4.350 -0.001 0.000 0.298 660 T C 0.620 174.971 174.700 -0.581 0.000 0.966 660 T CA -0.240 61.458 62.100 -0.670 0.000 1.141 660 T CB 0.611 68.808 68.868 -1.119 0.000 0.905 660 T HN 0.594 nan 8.240 nan 0.000 0.535 661 R N 1.689 121.982 120.500 -0.344 0.000 1.776 661 R HA 0.349 4.689 4.340 -0.001 0.000 0.146 661 R C 0.184 176.272 176.300 -0.354 0.000 2.057 661 R CA -0.173 55.717 56.100 -0.350 0.000 1.641 661 R CB -0.019 30.113 30.300 -0.280 0.000 1.256 661 R HN 0.406 nan 8.270 nan 0.000 0.478 662 F N 0.000 119.913 119.950 -0.061 0.000 2.286 662 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 662 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 662 F CB 0.000 38.988 39.000 -0.021 0.000 1.145 662 F HN 0.000 nan 8.300 nan 0.000 0.574