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 1hwl_1_C DATA FIRST_RESID 463 DATA SEQUENCE SDAEIIQLVN AKHIPAYKLE TLIETHERGV SIRRQLLSKK LSEPSSLQYL DATA SEQUENCE PYRDYNYSLV MGACCENVIG YMPIPVGVAG PLCLDEKEFQ VPMATTEGCL DATA SEQUENCE VASTNRGCRA IGLGGGASSR VLADGMTRGP VVRLPRACDS AEVKAWLETS DATA SEQUENCE EGFAVIKEAF DSTSRFARLQ KLHTSIAGRN LYIRFQSRSG DAMGMNMISK DATA SEQUENCE GTEKALSKLH EYFPEMQILA VSGNYCTDKK PAAINWIEGR GKSVVCEAVI DATA SEQUENCE PAKVVREVLK TTTEAMIEVN INKNLVGSAM AGSIGGYNAH AANIVTAIYI DATA SEQUENCE ACGQDAAQNV GSSNCITLME ASGPTNEDLY ISCTMPSIEI GTVGGGTNLL DATA SEQUENCE PQQACLQMLG VQGACKDNPG ENARQLARIV CGTVMAGELS LMAALAAG 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 463 S HA 0.000 nan 4.470 nan 0.000 0.327 463 S C 0.000 174.599 174.600 -0.001 0.000 1.055 463 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 463 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 464 D N 2.517 122.917 120.400 0.001 0.000 2.321 464 D HA -0.169 4.473 4.640 0.003 0.000 0.194 464 D C 2.288 178.585 176.300 -0.005 0.000 1.013 464 D CA 2.983 56.983 54.000 -0.000 0.000 0.863 464 D CB -0.541 40.262 40.800 0.004 0.000 1.011 464 D HN 0.926 nan 8.370 nan 0.000 0.457 465 A N -0.096 122.721 122.820 -0.005 0.000 2.131 465 A HA -0.188 4.134 4.320 0.003 0.000 0.220 465 A C 2.016 179.595 177.584 -0.009 0.000 1.158 465 A CA 1.893 53.925 52.037 -0.008 0.000 0.665 465 A CB -0.576 18.420 19.000 -0.007 0.000 0.795 465 A HN 0.432 nan 8.150 nan 0.000 0.460 466 E N -0.415 119.780 120.200 -0.007 0.000 2.230 466 E HA -0.060 4.292 4.350 0.003 0.000 0.192 466 E C 1.571 178.165 176.600 -0.009 0.000 0.987 466 E CA 0.447 56.843 56.400 -0.007 0.000 0.841 466 E CB -0.017 29.679 29.700 -0.006 0.000 0.783 466 E HN 0.500 nan 8.360 nan 0.000 0.481 467 I N 1.609 122.174 120.570 -0.010 0.000 2.252 467 I HA -0.235 3.937 4.170 0.003 0.000 0.245 467 I C 2.257 178.365 176.117 -0.014 0.000 1.102 467 I CA 0.764 62.057 61.300 -0.012 0.000 1.385 467 I CB -1.023 36.969 38.000 -0.012 0.000 1.064 467 I HN 0.232 nan 8.210 nan 0.000 0.414 468 I N 0.919 121.480 120.570 -0.014 0.000 2.118 468 I HA -0.314 3.857 4.170 0.003 0.000 0.241 468 I C 2.613 178.722 176.117 -0.014 0.000 1.070 468 I CA 1.616 62.906 61.300 -0.016 0.000 1.327 468 I CB -1.546 36.444 38.000 -0.017 0.000 1.034 468 I HN 0.381 nan 8.210 nan 0.000 0.405 469 Q N 0.202 119.994 119.800 -0.012 0.000 2.096 469 Q HA -0.196 4.146 4.340 0.003 0.000 0.204 469 Q C 2.498 178.493 176.000 -0.009 0.000 0.982 469 Q CA 1.309 57.105 55.803 -0.011 0.000 0.850 469 Q CB -0.148 28.584 28.738 -0.010 0.000 0.901 469 Q HN 0.494 nan 8.270 nan 0.000 0.422 470 L N -0.117 121.100 121.223 -0.009 0.000 2.027 470 L HA -0.192 4.150 4.340 0.003 0.000 0.206 470 L C 2.268 179.134 176.870 -0.007 0.000 1.074 470 L CA 0.840 55.675 54.840 -0.008 0.000 0.745 470 L CB -0.148 41.904 42.059 -0.011 0.000 0.898 470 L HN 0.085 nan 8.230 nan 0.000 0.433 471 V N 0.050 119.959 119.914 -0.009 0.000 2.295 471 V HA -0.284 3.838 4.120 0.003 0.000 0.246 471 V C 2.163 178.264 176.094 0.011 0.000 1.049 471 V CA 1.880 64.177 62.300 -0.006 0.000 1.024 471 V CB -0.734 31.080 31.823 -0.015 0.000 0.648 471 V HN 0.508 nan 8.190 nan 0.000 0.447 472 N N 0.425 119.125 118.700 0.001 0.000 2.244 472 N HA -0.073 4.669 4.740 0.003 0.000 0.183 472 N C 1.776 177.287 175.510 0.001 0.000 1.016 472 N CA 1.532 54.579 53.050 -0.005 0.000 0.866 472 N CB -0.337 38.139 38.487 -0.019 0.000 0.980 472 N HN 0.506 nan 8.380 nan 0.000 0.430 473 A N 0.461 123.284 122.820 0.004 0.000 2.016 473 A HA 0.010 4.332 4.320 0.003 0.000 0.217 473 A C 1.766 179.362 177.584 0.020 0.000 1.162 473 A CA 1.080 53.120 52.037 0.006 0.000 0.662 473 A CB 0.146 19.146 19.000 -0.000 0.000 0.812 473 A HN 0.014 nan 8.150 nan 0.000 0.450 474 K N -1.198 119.219 120.400 0.029 0.000 2.387 474 K HA 0.097 4.419 4.320 0.003 0.000 0.203 474 K C -0.290 176.359 176.600 0.082 0.000 1.030 474 K CA 0.058 56.365 56.287 0.034 0.000 1.099 474 K CB -0.271 32.231 32.500 0.004 0.000 0.863 474 K HN 0.744 nan 8.250 nan 0.000 0.529 475 H N 0.862 119.911 119.070 -0.035 0.000 2.677 475 H HA -0.163 4.394 4.556 0.003 0.000 0.321 475 H C -0.872 174.420 175.328 -0.061 0.000 1.171 475 H CA -0.157 55.866 56.048 -0.041 0.000 1.139 475 H CB -1.309 28.436 29.762 -0.030 0.000 1.515 475 H HN 0.138 nan 8.280 nan 0.000 0.423 476 I N 3.005 123.589 120.570 0.023 0.000 2.337 476 I HA 0.150 4.322 4.170 0.003 0.000 0.291 476 I C -1.764 174.281 176.117 -0.119 0.000 1.046 476 I CA -1.786 59.458 61.300 -0.094 0.000 1.324 476 I CB 0.932 38.887 38.000 -0.075 0.000 1.409 476 I HN 0.192 nan 8.210 nan 0.000 0.494 477 P HA -0.051 nan 4.420 nan 0.000 0.262 477 P C 0.569 177.669 177.300 -0.334 0.000 1.182 477 P CA 0.167 63.058 63.100 -0.349 0.000 0.761 477 P CB 0.909 32.161 31.700 -0.747 0.000 0.795 478 A N 4.685 127.425 122.820 -0.133 0.000 1.903 478 A HA -0.273 4.049 4.320 0.003 0.000 0.219 478 A C 1.881 179.447 177.584 -0.031 0.000 1.191 478 A CA 2.314 54.320 52.037 -0.052 0.000 0.638 478 A CB -2.011 17.001 19.000 0.020 0.000 0.823 478 A HN 0.758 nan 8.150 nan 0.000 0.451 479 Y N -0.524 119.778 120.300 0.003 0.000 2.315 479 Y HA -0.090 4.462 4.550 0.003 0.000 0.288 479 Y C 1.681 177.585 175.900 0.006 0.000 1.154 479 Y CA 1.436 59.538 58.100 0.003 0.000 1.229 479 Y CB -0.614 37.849 38.460 0.005 0.000 0.980 479 Y HN 0.222 nan 8.280 nan 0.000 0.540 480 K N 0.870 121.126 120.400 -0.239 0.000 2.555 480 K HA 0.037 4.359 4.320 0.003 0.000 0.193 480 K C 1.695 178.269 176.600 -0.043 0.000 1.032 480 K CA 0.562 56.767 56.287 -0.137 0.000 1.004 480 K CB -0.189 32.146 32.500 -0.276 0.000 0.804 480 K HN 0.446 nan 8.250 nan 0.000 0.496 481 L N 0.779 121.987 121.223 -0.025 0.000 2.127 481 L HA -0.240 4.102 4.340 0.003 0.000 0.211 481 L C 1.939 178.823 176.870 0.023 0.000 1.089 481 L CA 1.147 55.983 54.840 -0.007 0.000 0.757 481 L CB -0.322 41.734 42.059 -0.005 0.000 0.899 481 L HN 0.148 nan 8.230 nan 0.000 0.434 482 E N -0.044 120.192 120.200 0.061 0.000 2.038 482 E HA -0.204 4.147 4.350 0.003 0.000 0.195 482 E C 2.252 178.891 176.600 0.066 0.000 1.000 482 E CA 2.096 58.556 56.400 0.101 0.000 0.803 482 E CB -0.626 29.163 29.700 0.149 0.000 0.750 482 E HN 0.560 nan 8.360 nan 0.000 0.448 483 T N -1.114 113.472 114.554 0.053 0.000 2.867 483 T HA -0.051 4.301 4.350 0.003 0.000 0.268 483 T C 1.990 176.694 174.700 0.007 0.000 1.057 483 T CA 0.702 62.821 62.100 0.032 0.000 1.136 483 T CB -0.309 68.578 68.868 0.032 0.000 0.874 483 T HN 0.050 nan 8.240 nan 0.000 0.466 484 L N 0.099 121.322 121.223 -0.001 0.000 1.960 484 L HA 0.203 4.545 4.340 0.003 0.000 0.209 484 L C 1.102 177.964 176.870 -0.013 0.000 1.090 484 L CA 0.837 55.670 54.840 -0.012 0.000 0.759 484 L CB -0.279 41.767 42.059 -0.021 0.000 0.892 484 L HN 0.182 nan 8.230 nan 0.000 0.436 485 I N -0.526 120.036 120.570 -0.013 0.000 3.524 485 I HA -0.150 4.022 4.170 0.003 0.000 0.239 485 I C 1.443 177.538 176.117 -0.036 0.000 1.291 485 I CA 0.771 62.059 61.300 -0.018 0.000 1.048 485 I CB 0.144 38.137 38.000 -0.012 0.000 1.528 485 I HN 0.254 nan 8.210 nan 0.000 0.814 486 E N -0.077 120.095 120.200 -0.046 0.000 2.121 486 E HA 0.084 4.436 4.350 0.003 0.000 0.194 486 E C 0.074 176.595 176.600 -0.133 0.000 0.940 486 E CA 0.393 56.748 56.400 -0.075 0.000 0.884 486 E CB 0.034 29.704 29.700 -0.049 0.000 0.874 486 E HN 0.592 nan 8.360 nan 0.000 0.471 487 T N 0.871 115.375 114.554 -0.084 0.000 2.884 487 T HA 0.064 4.416 4.350 0.003 0.000 0.298 487 T C 0.527 175.198 174.700 -0.048 0.000 0.998 487 T CA 0.096 62.150 62.100 -0.078 0.000 1.124 487 T CB 0.639 69.509 68.868 0.002 0.000 0.931 487 T HN 0.211 nan 8.240 nan 0.000 0.531 488 H N 1.214 120.321 119.070 0.062 0.000 2.353 488 H HA -0.086 4.472 4.556 0.003 0.000 0.300 488 H C 2.280 177.596 175.328 -0.019 0.000 1.090 488 H CA 1.580 57.656 56.048 0.047 0.000 1.327 488 H CB 0.348 30.189 29.762 0.132 0.000 1.383 488 H HN 0.712 nan 8.280 nan 0.000 0.508 489 E N 0.900 121.211 120.200 0.185 0.000 2.153 489 E HA -0.202 4.150 4.350 0.003 0.000 0.194 489 E C 2.307 178.976 176.600 0.115 0.000 0.988 489 E CA 0.606 57.091 56.400 0.141 0.000 0.811 489 E CB 0.112 29.963 29.700 0.252 0.000 0.746 489 E HN 0.316 nan 8.360 nan 0.000 0.466 490 R N -0.474 120.078 120.500 0.087 0.000 2.090 490 R HA -0.057 4.285 4.340 0.003 0.000 0.228 490 R C 2.300 178.616 176.300 0.026 0.000 1.110 490 R CA 1.326 57.465 56.100 0.064 0.000 0.973 490 R CB -0.363 29.962 30.300 0.042 0.000 0.869 490 R HN 0.216 nan 8.270 nan 0.000 0.440 491 G N -0.235 108.574 108.800 0.015 0.000 2.432 491 G HA2 -0.179 3.783 3.960 0.003 0.000 0.219 491 G HA3 -0.179 3.783 3.960 0.003 0.000 0.219 491 G C 1.306 176.183 174.900 -0.039 0.000 1.135 491 G CA 0.798 45.896 45.100 -0.003 0.000 0.767 491 G HN 0.214 nan 8.290 nan 0.000 0.550 492 V N 0.584 120.453 119.914 -0.076 0.000 2.379 492 V HA -0.129 3.993 4.120 0.003 0.000 0.245 492 V C 2.977 178.980 176.094 -0.151 0.000 1.044 492 V CA 2.028 64.243 62.300 -0.141 0.000 1.036 492 V CB -0.170 31.495 31.823 -0.263 0.000 0.664 492 V HN 0.469 nan 8.190 nan 0.000 0.453 493 S N -0.286 115.372 115.700 -0.071 0.000 2.370 493 S HA -0.155 4.317 4.470 0.003 0.000 0.226 493 S C 1.911 176.437 174.600 -0.125 0.000 1.033 493 S CA 1.711 59.837 58.200 -0.124 0.000 1.011 493 S CB -0.325 62.932 63.200 0.095 0.000 0.852 493 S HN 0.519 nan 8.310 nan 0.000 0.457 494 I N 0.700 121.230 120.570 -0.067 0.000 2.286 494 I HA -0.091 4.081 4.170 0.003 0.000 0.245 494 I C 2.750 178.826 176.117 -0.069 0.000 1.104 494 I CA 1.121 62.387 61.300 -0.056 0.000 1.397 494 I CB -0.310 37.671 38.000 -0.031 0.000 1.072 494 I HN 0.280 nan 8.210 nan 0.000 0.417 495 R N 1.185 121.639 120.500 -0.076 0.000 2.096 495 R HA -0.164 4.178 4.340 0.003 0.000 0.235 495 R C 2.429 178.675 176.300 -0.091 0.000 1.127 495 R CA 1.456 57.516 56.100 -0.067 0.000 0.968 495 R CB -0.072 30.194 30.300 -0.055 0.000 0.861 495 R HN 0.241 nan 8.270 nan 0.000 0.440 496 R N -0.062 120.349 120.500 -0.148 0.000 2.081 496 R HA -0.141 4.201 4.340 0.003 0.000 0.235 496 R C 2.487 178.711 176.300 -0.128 0.000 1.131 496 R CA 1.980 57.976 56.100 -0.174 0.000 0.960 496 R CB -0.235 29.877 30.300 -0.313 0.000 0.856 496 R HN 0.416 nan 8.270 nan 0.000 0.436 497 Q N 0.479 120.209 119.800 -0.116 0.000 2.084 497 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 497 Q C 2.268 178.233 176.000 -0.059 0.000 0.978 497 Q CA 1.249 57.005 55.803 -0.080 0.000 0.844 497 Q CB -0.137 28.562 28.738 -0.064 0.000 0.898 497 Q HN 0.344 nan 8.270 nan 0.000 0.426 498 L N 0.159 121.350 121.223 -0.054 0.000 2.017 498 L HA -0.221 4.121 4.340 0.003 0.000 0.208 498 L C 2.386 179.234 176.870 -0.037 0.000 1.073 498 L CA 0.664 55.481 54.840 -0.039 0.000 0.745 498 L CB -0.421 41.619 42.059 -0.032 0.000 0.894 498 L HN 0.267 nan 8.230 nan 0.000 0.432 499 L N -0.688 120.509 121.223 -0.043 0.000 2.046 499 L HA -0.182 4.160 4.340 0.003 0.000 0.208 499 L C 2.589 179.435 176.870 -0.038 0.000 1.077 499 L CA 1.770 56.588 54.840 -0.037 0.000 0.747 499 L CB -0.559 41.474 42.059 -0.043 0.000 0.896 499 L HN 0.092 nan 8.230 nan 0.000 0.432 500 S N -0.396 115.275 115.700 -0.049 0.000 2.402 500 S HA -0.171 4.301 4.470 0.003 0.000 0.233 500 S C 1.859 176.438 174.600 -0.034 0.000 1.030 500 S CA 1.108 59.281 58.200 -0.045 0.000 1.003 500 S CB -0.330 62.837 63.200 -0.055 0.000 0.813 500 S HN 0.395 nan 8.310 nan 0.000 0.477 501 K N 1.221 121.602 120.400 -0.033 0.000 2.362 501 K HA 0.057 4.379 4.320 0.003 0.000 0.200 501 K C 1.391 177.977 176.600 -0.024 0.000 1.046 501 K CA 0.822 57.093 56.287 -0.028 0.000 0.952 501 K CB -0.087 32.396 32.500 -0.028 0.000 0.753 501 K HN 0.363 nan 8.250 nan 0.000 0.466 502 K N 0.267 120.653 120.400 -0.024 0.000 2.374 502 K HA 0.187 4.509 4.320 0.003 0.000 0.196 502 K C 0.345 176.936 176.600 -0.016 0.000 1.023 502 K CA -0.044 56.231 56.287 -0.019 0.000 1.103 502 K CB 0.358 32.847 32.500 -0.017 0.000 0.848 502 K HN -0.015 nan 8.250 nan 0.000 0.528 503 L N 0.947 122.160 121.223 -0.018 0.000 2.325 503 L HA 0.130 4.471 4.340 0.003 0.000 0.279 503 L C 1.611 178.473 176.870 -0.012 0.000 1.054 503 L CA -0.440 54.392 54.840 -0.015 0.000 0.804 503 L CB 1.641 43.690 42.059 -0.017 0.000 1.200 503 L HN 0.071 nan 8.230 nan 0.000 0.436 504 S N 0.114 115.809 115.700 -0.009 0.000 2.440 504 S HA -0.090 4.382 4.470 0.003 0.000 0.238 504 S C 0.702 175.298 174.600 -0.007 0.000 1.010 504 S CA 0.880 59.076 58.200 -0.007 0.000 0.972 504 S CB -0.035 63.163 63.200 -0.005 0.000 0.774 504 S HN 0.649 nan 8.310 nan 0.000 0.501 505 E N 1.262 121.458 120.200 -0.007 0.000 2.518 505 E HA 0.349 4.701 4.350 0.003 0.000 0.240 505 E C -2.466 174.127 176.600 -0.012 0.000 0.996 505 E CA -2.317 54.080 56.400 -0.006 0.000 0.768 505 E CB 1.782 31.482 29.700 0.000 0.000 1.329 505 E HN 0.083 nan 8.360 nan 0.000 0.408 506 P HA -0.146 nan 4.420 nan 0.000 0.220 506 P C 0.984 178.265 177.300 -0.031 0.000 1.144 506 P CA 1.094 64.180 63.100 -0.024 0.000 0.800 506 P CB 0.304 31.990 31.700 -0.023 0.000 0.772 507 S N -2.978 112.707 115.700 -0.025 0.000 2.634 507 S HA 0.136 4.608 4.470 0.003 0.000 0.221 507 S C 1.683 176.266 174.600 -0.029 0.000 0.952 507 S CA -0.046 58.133 58.200 -0.035 0.000 0.930 507 S CB -0.836 62.347 63.200 -0.028 0.000 0.780 507 S HN -0.050 nan 8.310 nan 0.000 0.498 508 S N 2.508 118.197 115.700 -0.018 0.000 2.374 508 S HA -0.006 4.466 4.470 0.003 0.000 0.227 508 S C 1.530 176.125 174.600 -0.009 0.000 1.037 508 S CA 1.422 59.620 58.200 -0.003 0.000 1.024 508 S CB -0.516 62.680 63.200 -0.006 0.000 0.861 508 S HN 0.604 nan 8.310 nan 0.000 0.456 509 L N 1.531 122.730 121.223 -0.041 0.000 2.610 509 L HA -0.011 4.331 4.340 0.003 0.000 0.232 509 L C 2.479 179.300 176.870 -0.082 0.000 1.149 509 L CA 0.366 55.171 54.840 -0.058 0.000 0.872 509 L CB -0.601 41.403 42.059 -0.091 0.000 0.992 509 L HN 0.405 nan 8.230 nan 0.000 0.447 510 Q N 0.899 120.624 119.800 -0.125 0.000 2.118 510 Q HA -0.263 4.079 4.340 0.003 0.000 0.211 510 Q C 1.369 177.136 176.000 -0.388 0.000 0.998 510 Q CA 2.219 57.853 55.803 -0.282 0.000 0.872 510 Q CB -0.175 28.327 28.738 -0.393 0.000 0.925 510 Q HN 0.588 nan 8.270 nan 0.000 0.414 511 Y N -0.542 119.756 120.300 -0.003 0.000 2.468 511 Y HA 0.188 4.740 4.550 0.003 0.000 0.268 511 Y C -0.208 175.673 175.900 -0.031 0.000 1.177 511 Y CA -0.759 57.336 58.100 -0.008 0.000 1.265 511 Y CB 0.722 39.177 38.460 -0.008 0.000 1.103 511 Y HN 0.138 nan 8.280 nan 0.000 0.522 512 L N 4.411 125.661 121.223 0.046 0.000 2.268 512 L HA 0.422 4.764 4.340 0.003 0.000 0.289 512 L C -2.336 174.504 176.870 -0.050 0.000 1.064 512 L CA -2.442 52.384 54.840 -0.024 0.000 0.824 512 L CB 0.206 42.241 42.059 -0.040 0.000 1.202 512 L HN -0.166 nan 8.230 nan 0.000 0.433 513 P HA 0.073 nan 4.420 nan 0.000 0.270 513 P C -0.938 176.190 177.300 -0.287 0.000 1.223 513 P CA 0.324 63.257 63.100 -0.279 0.000 0.785 513 P CB 0.654 32.023 31.700 -0.552 0.000 0.923 514 Y N -1.887 118.326 120.300 -0.145 0.000 2.604 514 Y HA 0.336 4.887 4.550 0.003 0.000 0.304 514 Y C 0.458 176.631 175.900 0.456 0.000 0.937 514 Y CA -0.658 57.559 58.100 0.195 0.000 0.999 514 Y CB -0.133 38.401 38.460 0.123 0.000 1.428 514 Y HN 0.015 nan 8.280 nan 0.000 0.586 515 R N 2.865 123.152 120.500 -0.354 0.000 2.539 515 R HA 0.172 4.514 4.340 0.003 0.000 0.275 515 R C -0.551 175.802 176.300 0.089 0.000 1.077 515 R CA 0.382 56.327 56.100 -0.258 0.000 1.097 515 R CB 0.096 30.142 30.300 -0.423 0.000 1.018 515 R HN 0.293 nan 8.270 nan 0.000 0.483 516 D N 0.182 120.632 120.400 0.082 0.000 2.800 516 D HA -0.251 4.391 4.640 0.003 0.000 0.232 516 D C -1.000 175.325 176.300 0.042 0.000 1.137 516 D CA 1.243 55.279 54.000 0.061 0.000 0.718 516 D CB -1.367 39.452 40.800 0.032 0.000 1.084 516 D HN 0.451 nan 8.370 nan 0.000 0.432 517 Y N 0.759 121.004 120.300 -0.091 0.000 2.429 517 Y HA 0.417 4.968 4.550 0.003 0.000 0.342 517 Y C 0.165 175.824 175.900 -0.402 0.000 1.004 517 Y CA -1.412 56.469 58.100 -0.365 0.000 1.075 517 Y CB 1.151 39.251 38.460 -0.600 0.000 1.214 517 Y HN -0.209 nan 8.280 nan 0.000 0.455 518 N N 4.659 122.666 118.700 -1.156 0.000 2.671 518 N HA -0.002 4.740 4.740 0.003 0.000 0.274 518 N C -0.274 174.864 175.510 -0.619 0.000 1.188 518 N CA 0.499 53.129 53.050 -0.700 0.000 1.065 518 N CB -0.453 37.700 38.487 -0.558 0.000 1.415 518 N HN 0.721 nan 8.380 nan 0.000 0.511 519 Y N 0.257 120.521 120.300 -0.059 0.000 2.571 519 Y HA -0.152 4.399 4.550 0.003 0.000 0.294 519 Y C 2.435 178.211 175.900 -0.206 0.000 1.141 519 Y CA 0.722 58.834 58.100 0.020 0.000 1.308 519 Y CB 0.025 38.539 38.460 0.091 0.000 1.002 519 Y HN 0.526 nan 8.280 nan 0.000 0.551 520 S N 0.252 115.938 115.700 -0.024 0.000 2.370 520 S HA -0.224 4.248 4.470 0.003 0.000 0.226 520 S C 1.793 176.358 174.600 -0.058 0.000 1.033 520 S CA 1.394 59.570 58.200 -0.040 0.000 1.011 520 S CB -0.897 62.367 63.200 0.107 0.000 0.852 520 S HN 0.530 nan 8.310 nan 0.000 0.457 521 L N 0.772 121.961 121.223 -0.057 0.000 2.240 521 L HA 0.054 4.395 4.340 0.003 0.000 0.211 521 L C 2.580 179.445 176.870 -0.008 0.000 1.106 521 L CA 0.445 55.263 54.840 -0.037 0.000 0.793 521 L CB -0.469 41.553 42.059 -0.062 0.000 0.927 521 L HN 0.244 nan 8.230 nan 0.000 0.446 522 V N -1.067 118.859 119.914 0.020 0.000 2.346 522 V HA -0.089 4.033 4.120 0.003 0.000 0.244 522 V C 1.437 177.556 176.094 0.042 0.000 1.037 522 V CA 0.699 63.047 62.300 0.079 0.000 1.029 522 V CB -0.257 31.696 31.823 0.216 0.000 0.663 522 V HN 0.250 nan 8.190 nan 0.000 0.454 523 M N 0.669 120.256 119.600 -0.022 0.000 2.284 523 M HA 0.206 4.688 4.480 0.003 0.000 0.351 523 M C 1.412 177.710 176.300 -0.003 0.000 1.443 523 M CA 1.060 56.331 55.300 -0.048 0.000 1.031 523 M CB -1.309 31.157 32.600 -0.224 0.000 1.893 523 M HN 0.482 nan 8.290 nan 0.000 0.456 524 G N 2.500 111.314 108.800 0.023 0.000 2.179 524 G HA2 -0.130 3.832 3.960 0.003 0.000 0.257 524 G HA3 -0.130 3.832 3.960 0.003 0.000 0.257 524 G C 0.546 175.458 174.900 0.020 0.000 1.010 524 G CA 0.802 45.919 45.100 0.028 0.000 0.736 524 G HN 1.086 nan 8.290 nan 0.000 0.513 525 A N -2.867 119.963 122.820 0.018 0.000 1.704 525 A HA 0.465 4.787 4.320 0.003 0.000 0.205 525 A C 1.722 179.315 177.584 0.016 0.000 1.837 525 A CA 1.613 53.659 52.037 0.015 0.000 1.364 525 A CB -0.200 18.807 19.000 0.012 0.000 1.377 525 A HN 0.890 nan 8.150 nan 0.000 0.390 526 C N -1.023 118.293 119.300 0.026 0.000 3.270 526 C HA 0.598 5.060 4.460 0.003 0.000 0.369 526 C C 0.638 175.649 174.990 0.035 0.000 1.326 526 C CA 0.022 59.058 59.018 0.030 0.000 1.846 526 C CB -0.510 27.254 27.740 0.041 0.000 2.534 526 C HN 0.695 nan 8.230 nan 0.000 0.649 527 C N 0.680 120.005 119.300 0.042 0.000 3.307 527 C HA 0.630 5.092 4.460 0.003 0.000 0.333 527 C C -1.972 173.040 174.990 0.037 0.000 1.291 527 C CA -0.257 58.785 59.018 0.041 0.000 1.273 527 C CB 1.203 28.980 27.740 0.063 0.000 1.580 527 C HN 0.515 nan 8.230 nan 0.000 0.481 528 E N 1.418 121.632 120.200 0.022 0.000 2.392 528 E HA 0.522 4.874 4.350 0.003 0.000 0.269 528 E C -0.244 176.372 176.600 0.028 0.000 0.924 528 E CA -0.489 55.920 56.400 0.016 0.000 0.784 528 E CB 0.758 30.439 29.700 -0.033 0.000 1.292 528 E HN 0.625 nan 8.360 nan 0.000 0.447 529 N N -0.034 118.696 118.700 0.051 0.000 2.727 529 N HA -0.148 4.594 4.740 0.003 0.000 0.249 529 N C -0.964 174.566 175.510 0.033 0.000 1.048 529 N CA 0.384 53.470 53.050 0.060 0.000 0.714 529 N CB -0.790 37.728 38.487 0.053 0.000 0.959 529 N HN 0.227 nan 8.380 nan 0.000 0.544 530 V N 1.770 121.702 119.914 0.030 0.000 2.529 530 V HA -0.001 4.121 4.120 0.003 0.000 0.292 530 V C 1.851 177.934 176.094 -0.018 0.000 1.028 530 V CA 0.531 62.849 62.300 0.029 0.000 1.074 530 V CB 0.701 32.562 31.823 0.064 0.000 0.958 530 V HN 0.328 nan 8.190 nan 0.000 0.481 531 I N 1.616 122.185 120.570 -0.002 0.000 4.147 531 I HA 0.766 4.938 4.170 0.003 0.000 0.329 531 I C 0.667 176.774 176.117 -0.017 0.000 1.424 531 I CA 0.271 61.540 61.300 -0.051 0.000 1.127 531 I CB 0.424 38.388 38.000 -0.060 0.000 1.128 531 I HN 0.744 nan 8.210 nan 0.000 0.417 532 G N 1.598 110.463 108.800 0.107 0.000 2.302 532 G HA2 0.155 4.116 3.960 0.003 0.000 0.264 532 G HA3 0.155 4.116 3.960 0.003 0.000 0.264 532 G C -1.817 173.178 174.900 0.157 0.000 1.335 532 G CA -0.278 44.934 45.100 0.186 0.000 0.982 532 G HN 0.454 nan 8.290 nan 0.000 0.473 533 Y N -2.381 117.917 120.300 -0.003 0.000 2.562 533 Y HA 0.869 5.420 4.550 0.003 0.000 0.345 533 Y C -0.507 175.355 175.900 -0.063 0.000 1.045 533 Y CA -1.878 56.139 58.100 -0.140 0.000 1.028 533 Y CB 1.991 40.185 38.460 -0.442 0.000 1.297 533 Y HN 0.775 nan 8.280 nan 0.000 0.463 534 M N 4.285 123.948 119.600 0.105 0.000 2.066 534 M HA 0.593 5.075 4.480 0.003 0.000 0.340 534 M C -2.984 173.403 176.300 0.144 0.000 1.053 534 M CA -2.730 52.611 55.300 0.067 0.000 0.983 534 M CB 0.896 33.519 32.600 0.038 0.000 1.520 534 M HN 0.494 nan 8.290 nan 0.000 0.428 535 P HA 0.335 nan 4.420 nan 0.000 0.282 535 P C -1.242 176.109 177.300 0.085 0.000 1.274 535 P CA -0.242 62.952 63.100 0.158 0.000 0.770 535 P CB 0.347 32.152 31.700 0.174 0.000 0.867 536 I N 5.102 125.714 120.570 0.069 0.000 2.362 536 I HA 0.304 4.475 4.170 0.003 0.000 0.289 536 I C -2.118 174.024 176.117 0.041 0.000 0.994 536 I CA -3.220 58.108 61.300 0.047 0.000 1.158 536 I CB 0.796 38.820 38.000 0.040 0.000 1.315 536 I HN 0.155 nan 8.210 nan 0.000 0.451 537 P HA 0.097 nan 4.420 nan 0.000 0.265 537 P C -0.527 176.789 177.300 0.027 0.000 1.193 537 P CA 0.012 63.129 63.100 0.030 0.000 0.765 537 P CB 0.590 32.304 31.700 0.023 0.000 0.823 538 V N 3.640 123.569 119.914 0.025 0.000 2.357 538 V HA 0.619 4.741 4.120 0.003 0.000 0.284 538 V C 0.803 176.909 176.094 0.021 0.000 1.018 538 V CA -0.224 62.090 62.300 0.023 0.000 0.841 538 V CB 1.378 33.214 31.823 0.022 0.000 0.991 538 V HN 0.758 nan 8.190 nan 0.000 0.437 539 G N 3.300 112.112 108.800 0.020 0.000 2.509 539 G HA2 0.702 4.664 3.960 0.003 0.000 0.328 539 G HA3 0.702 4.664 3.960 0.003 0.000 0.328 539 G C -1.243 173.669 174.900 0.021 0.000 1.194 539 G CA -0.629 44.483 45.100 0.019 0.000 0.967 539 G HN 0.529 nan 8.290 nan 0.000 0.488 540 V N -0.023 119.904 119.914 0.021 0.000 2.588 540 V HA 0.731 4.853 4.120 0.003 0.000 0.304 540 V C 0.081 176.190 176.094 0.026 0.000 1.042 540 V CA -0.748 61.567 62.300 0.025 0.000 0.877 540 V CB 1.416 33.254 31.823 0.026 0.000 0.996 540 V HN 1.135 nan 8.190 nan 0.000 0.425 541 A N 3.125 125.963 122.820 0.030 0.000 2.331 541 A HA 1.038 5.360 4.320 0.003 0.000 0.320 541 A C 0.164 177.773 177.584 0.042 0.000 1.138 541 A CA 0.152 52.208 52.037 0.031 0.000 0.790 541 A CB 1.472 20.488 19.000 0.027 0.000 1.206 541 A HN 1.745 nan 8.150 nan 0.000 0.470 542 G N 1.615 110.439 108.800 0.040 0.000 2.341 542 G HA2 0.474 4.436 3.960 0.003 0.000 0.293 542 G HA3 0.474 4.436 3.960 0.003 0.000 0.293 542 G C -3.411 171.509 174.900 0.034 0.000 1.298 542 G CA -0.405 44.724 45.100 0.049 0.000 0.868 542 G HN 0.707 nan 8.290 nan 0.000 0.540 543 P HA 0.464 nan 4.420 nan 0.000 0.275 543 P C -0.817 176.520 177.300 0.063 0.000 1.228 543 P CA -0.320 62.805 63.100 0.043 0.000 0.786 543 P CB 1.800 33.508 31.700 0.014 0.000 0.927 544 L N 4.227 125.517 121.223 0.112 0.000 2.262 544 L HA 0.288 4.630 4.340 0.003 0.000 0.288 544 L C -0.623 176.343 176.870 0.161 0.000 1.035 544 L CA -0.490 54.431 54.840 0.136 0.000 0.820 544 L CB -0.006 42.156 42.059 0.171 0.000 1.204 544 L HN 0.362 nan 8.230 nan 0.000 0.424 545 C N 6.327 125.684 119.300 0.096 0.000 2.289 545 C HA 0.535 4.997 4.460 0.003 0.000 0.340 545 C C -0.026 175.028 174.990 0.107 0.000 1.152 545 C CA -0.646 58.417 59.018 0.074 0.000 1.650 545 C CB -1.072 26.691 27.740 0.037 0.000 2.203 545 C HN 0.675 nan 8.230 nan 0.000 0.511 546 L N 4.274 125.602 121.223 0.174 0.000 2.406 546 L HA 0.461 4.803 4.340 0.003 0.000 0.272 546 L C -0.140 176.840 176.870 0.184 0.000 0.980 546 L CA 0.514 55.468 54.840 0.190 0.000 0.831 546 L CB 0.911 43.121 42.059 0.252 0.000 1.253 546 L HN 0.684 nan 8.230 nan 0.000 0.406 547 D N 4.176 124.642 120.400 0.110 0.000 2.689 547 D HA -0.244 4.397 4.640 0.003 0.000 0.237 547 D C 0.155 176.493 176.300 0.064 0.000 1.148 547 D CA 1.265 55.317 54.000 0.086 0.000 0.656 547 D CB -0.448 40.413 40.800 0.102 0.000 1.050 547 D HN 0.974 nan 8.370 nan 0.000 0.426 548 E N -2.118 118.107 120.200 0.041 0.000 2.971 548 E HA -0.270 4.082 4.350 0.003 0.000 0.278 548 E C 0.063 176.644 176.600 -0.032 0.000 1.009 548 E CA 1.189 57.593 56.400 0.007 0.000 0.862 548 E CB -0.587 29.117 29.700 0.007 0.000 1.436 548 E HN 0.530 nan 8.360 nan 0.000 0.434 549 K N 0.062 120.430 120.400 -0.053 0.000 2.395 549 K HA 0.565 4.887 4.320 0.003 0.000 0.245 549 K C -0.547 175.877 176.600 -0.293 0.000 1.017 549 K CA -0.768 55.383 56.287 -0.226 0.000 0.852 549 K CB 1.783 34.066 32.500 -0.363 0.000 1.311 549 K HN -0.053 nan 8.250 nan 0.000 0.452 550 E N 1.105 121.029 120.200 -0.460 0.000 2.199 550 E HA 0.359 4.711 4.350 0.003 0.000 0.265 550 E C -1.412 174.888 176.600 -0.500 0.000 0.882 550 E CA -0.519 55.695 56.400 -0.310 0.000 0.759 550 E CB 1.288 30.894 29.700 -0.157 0.000 1.148 550 E HN 0.243 nan 8.360 nan 0.000 0.412 551 F N 1.381 121.332 119.950 0.002 0.000 2.508 551 F HA 0.293 4.822 4.527 0.003 0.000 0.325 551 F C 0.266 176.067 175.800 0.002 0.000 1.090 551 F CA -1.013 56.987 58.000 0.002 0.000 0.945 551 F CB 1.693 40.694 39.000 0.002 0.000 1.156 551 F HN 0.121 nan 8.300 nan 0.000 0.463 552 Q N 3.066 122.979 119.800 0.189 0.000 2.431 552 Q HA 0.352 4.693 4.340 0.003 0.000 0.249 552 Q C -0.838 175.228 176.000 0.111 0.000 1.025 552 Q CA -0.491 55.377 55.803 0.108 0.000 0.835 552 Q CB 1.862 30.638 28.738 0.063 0.000 1.207 552 Q HN 0.392 nan 8.270 nan 0.000 0.490 553 V N 5.677 125.645 119.914 0.089 0.000 2.385 553 V HA 0.251 4.373 4.120 0.003 0.000 0.269 553 V C -1.891 174.226 176.094 0.038 0.000 1.043 553 V CA -1.521 60.812 62.300 0.056 0.000 0.906 553 V CB 0.880 32.725 31.823 0.036 0.000 0.995 553 V HN 0.512 nan 8.190 nan 0.000 0.467 554 P HA 0.371 nan 4.420 nan 0.000 0.281 554 P C -0.936 176.378 177.300 0.024 0.000 1.252 554 P CA -0.322 62.794 63.100 0.026 0.000 0.778 554 P CB 0.988 32.703 31.700 0.024 0.000 0.895 555 M N 2.608 122.221 119.600 0.022 0.000 2.151 555 M HA 0.450 4.932 4.480 0.003 0.000 0.290 555 M C -0.396 175.917 176.300 0.021 0.000 0.965 555 M CA -0.638 54.674 55.300 0.020 0.000 0.930 555 M CB 2.471 35.078 32.600 0.013 0.000 1.560 555 M HN 0.283 nan 8.290 nan 0.000 0.438 556 A N 2.629 125.465 122.820 0.026 0.000 2.279 556 A HA 0.758 5.080 4.320 0.003 0.000 0.306 556 A C -0.151 177.447 177.584 0.023 0.000 1.300 556 A CA -0.182 51.871 52.037 0.027 0.000 0.925 556 A CB 0.558 19.578 19.000 0.033 0.000 1.152 556 A HN 0.756 nan 8.150 nan 0.000 0.544 557 T N 0.114 114.680 114.554 0.020 0.000 2.802 557 T HA 0.530 4.882 4.350 0.003 0.000 0.311 557 T C 0.397 175.107 174.700 0.016 0.000 1.405 557 T CA 0.376 62.485 62.100 0.016 0.000 1.016 557 T CB 1.329 70.205 68.868 0.012 0.000 1.352 557 T HN 1.066 nan 8.240 nan 0.000 0.498 558 T N -0.902 113.660 114.554 0.013 0.000 3.145 558 T HA 0.393 4.744 4.350 0.003 0.000 0.281 558 T C 0.182 174.887 174.700 0.010 0.000 1.003 558 T CA -0.296 61.811 62.100 0.012 0.000 0.901 558 T CB -0.012 68.862 68.868 0.010 0.000 1.112 558 T HN 0.555 nan 8.240 nan 0.000 0.535 559 E N 1.475 121.683 120.200 0.012 0.000 2.130 559 E HA 0.512 4.864 4.350 0.003 0.000 0.284 559 E C 0.511 177.120 176.600 0.015 0.000 1.018 559 E CA -0.747 55.661 56.400 0.014 0.000 0.817 559 E CB 0.550 30.261 29.700 0.020 0.000 1.078 559 E HN 0.508 nan 8.360 nan 0.000 0.396 560 G N 2.532 111.339 108.800 0.011 0.000 2.380 560 G HA2 0.082 4.044 3.960 0.003 0.000 0.242 560 G HA3 0.082 4.044 3.960 0.003 0.000 0.242 560 G C 0.549 175.457 174.900 0.014 0.000 1.298 560 G CA -0.020 45.086 45.100 0.010 0.000 0.878 560 G HN 0.941 nan 8.290 nan 0.000 0.542 561 C N 0.980 120.289 119.300 0.015 0.000 5.189 561 C HA -0.194 4.268 4.460 0.003 0.000 0.253 561 C C 2.303 177.311 174.990 0.030 0.000 1.601 561 C CA 0.543 59.571 59.018 0.017 0.000 1.533 561 C CB -2.099 25.647 27.740 0.010 0.000 2.164 561 C HN 0.851 nan 8.230 nan 0.000 0.604 562 L N 1.597 122.842 121.223 0.037 0.000 1.994 562 L HA -0.030 4.312 4.340 0.003 0.000 0.208 562 L C 2.294 179.192 176.870 0.047 0.000 1.071 562 L CA 2.647 57.522 54.840 0.059 0.000 0.745 562 L CB -0.639 41.451 42.059 0.052 0.000 0.892 562 L HN 0.321 nan 8.230 nan 0.000 0.431 563 V N 0.273 120.206 119.914 0.031 0.000 2.343 563 V HA -0.278 3.844 4.120 0.003 0.000 0.247 563 V C 2.834 178.944 176.094 0.027 0.000 1.051 563 V CA 1.624 63.940 62.300 0.025 0.000 1.036 563 V CB -1.466 30.369 31.823 0.021 0.000 0.654 563 V HN 0.621 nan 8.190 nan 0.000 0.451 564 A N -0.679 122.156 122.820 0.025 0.000 1.902 564 A HA -0.251 4.071 4.320 0.003 0.000 0.217 564 A C 2.566 180.166 177.584 0.026 0.000 1.181 564 A CA 2.338 54.388 52.037 0.022 0.000 0.623 564 A CB -0.827 18.184 19.000 0.017 0.000 0.818 564 A HN 0.478 nan 8.150 nan 0.000 0.443 565 S N -1.085 114.636 115.700 0.034 0.000 2.368 565 S HA -0.130 4.342 4.470 0.003 0.000 0.224 565 S C 2.042 176.673 174.600 0.051 0.000 1.029 565 S CA 2.114 60.339 58.200 0.041 0.000 0.988 565 S CB -0.562 62.669 63.200 0.051 0.000 0.838 565 S HN 0.632 nan 8.310 nan 0.000 0.462 566 T N 1.739 116.326 114.554 0.056 0.000 2.821 566 T HA -0.049 4.303 4.350 0.003 0.000 0.267 566 T C 1.733 176.453 174.700 0.033 0.000 1.046 566 T CA 1.454 63.581 62.100 0.046 0.000 1.139 566 T CB -0.599 68.286 68.868 0.027 0.000 0.871 566 T HN 0.467 nan 8.240 nan 0.000 0.454 567 N N 1.051 119.769 118.700 0.030 0.000 2.120 567 N HA -0.069 4.672 4.740 0.003 0.000 0.188 567 N C 1.916 177.440 175.510 0.024 0.000 1.024 567 N CA 1.062 54.128 53.050 0.026 0.000 0.852 567 N CB -0.158 38.343 38.487 0.023 0.000 1.003 567 N HN 0.302 nan 8.380 nan 0.000 0.424 568 R N -0.469 120.046 120.500 0.023 0.000 2.096 568 R HA -0.064 4.278 4.340 0.003 0.000 0.235 568 R C 2.078 178.391 176.300 0.021 0.000 1.127 568 R CA 1.653 57.764 56.100 0.020 0.000 0.968 568 R CB -0.678 29.632 30.300 0.017 0.000 0.861 568 R HN 0.315 nan 8.270 nan 0.000 0.440 569 G N 0.117 108.933 108.800 0.026 0.000 2.418 569 G HA2 -0.273 3.689 3.960 0.003 0.000 0.217 569 G HA3 -0.273 3.689 3.960 0.003 0.000 0.217 569 G C 1.536 176.449 174.900 0.022 0.000 1.158 569 G CA 0.919 46.034 45.100 0.025 0.000 0.771 569 G HN 0.435 nan 8.290 nan 0.000 0.545 570 C N -0.098 119.217 119.300 0.025 0.000 2.429 570 C HA 0.028 4.489 4.460 0.003 0.000 0.277 570 C C 2.857 177.862 174.990 0.025 0.000 1.262 570 C CA 0.994 60.029 59.018 0.028 0.000 1.733 570 C CB -0.746 27.014 27.740 0.034 0.000 2.010 570 C HN 0.548 nan 8.230 nan 0.000 0.483 571 R N 1.730 122.242 120.500 0.021 0.000 2.080 571 R HA -0.093 4.249 4.340 0.003 0.000 0.236 571 R C 2.175 178.485 176.300 0.015 0.000 1.137 571 R CA 2.195 58.306 56.100 0.017 0.000 0.943 571 R CB -0.748 29.561 30.300 0.015 0.000 0.846 571 R HN 0.421 nan 8.270 nan 0.000 0.431 572 A N 0.421 123.249 122.820 0.014 0.000 1.940 572 A HA -0.123 4.199 4.320 0.003 0.000 0.219 572 A C 2.303 179.894 177.584 0.012 0.000 1.176 572 A CA 1.735 53.780 52.037 0.012 0.000 0.631 572 A CB -0.630 18.377 19.000 0.010 0.000 0.814 572 A HN 0.414 nan 8.150 nan 0.000 0.446 573 I N -0.541 120.037 120.570 0.013 0.000 2.202 573 I HA -0.180 3.992 4.170 0.003 0.000 0.242 573 I C 2.732 178.859 176.117 0.018 0.000 1.091 573 I CA 1.085 62.393 61.300 0.014 0.000 1.368 573 I CB -0.699 37.311 38.000 0.016 0.000 1.058 573 I HN 0.402 nan 8.210 nan 0.000 0.410 574 G N 1.160 109.972 108.800 0.020 0.000 2.440 574 G HA2 -0.203 3.759 3.960 0.003 0.000 0.218 574 G HA3 -0.203 3.759 3.960 0.003 0.000 0.218 574 G C 1.659 176.568 174.900 0.015 0.000 1.154 574 G CA 0.470 45.581 45.100 0.018 0.000 0.767 574 G HN 0.290 nan 8.290 nan 0.000 0.552 575 L N 0.870 122.101 121.223 0.014 0.000 2.456 575 L HA 0.092 4.434 4.340 0.003 0.000 0.224 575 L C 2.609 179.487 176.870 0.014 0.000 1.148 575 L CA 0.507 55.355 54.840 0.012 0.000 0.825 575 L CB -0.044 42.022 42.059 0.011 0.000 0.937 575 L HN 0.339 nan 8.230 nan 0.000 0.450 576 G N -1.511 107.299 108.800 0.016 0.000 3.233 576 G HA2 0.321 4.283 3.960 0.003 0.000 0.234 576 G HA3 0.321 4.283 3.960 0.003 0.000 0.234 576 G C 1.135 176.048 174.900 0.022 0.000 1.137 576 G CA 0.440 45.552 45.100 0.019 0.000 0.763 576 G HN 0.409 nan 8.290 nan 0.000 0.549 577 G N -1.217 107.595 108.800 0.019 0.000 2.141 577 G HA2 0.321 4.283 3.960 0.003 0.000 0.231 577 G HA3 0.321 4.283 3.960 0.003 0.000 0.231 577 G C 0.898 175.812 174.900 0.023 0.000 0.984 577 G CA 0.438 45.550 45.100 0.020 0.000 0.660 577 G HN 2.063 nan 8.290 nan 0.000 0.525 578 G N -1.268 107.546 108.800 0.024 0.000 2.795 578 G HA2 0.466 4.428 3.960 0.003 0.000 0.664 578 G HA3 0.466 4.428 3.960 0.003 0.000 0.664 578 G C 0.114 175.033 174.900 0.032 0.000 1.381 578 G CA 0.773 45.891 45.100 0.031 0.000 0.853 578 G HN 2.268 nan 8.290 nan 0.000 0.545 579 A N -0.288 122.555 122.820 0.038 0.000 2.354 579 A HA 0.970 5.291 4.320 0.003 0.000 0.321 579 A C 0.272 177.882 177.584 0.042 0.000 1.125 579 A CA 0.503 52.559 52.037 0.031 0.000 0.799 579 A CB 1.730 20.742 19.000 0.021 0.000 1.293 579 A HN 1.938 nan 8.150 nan 0.000 0.452 580 S N 0.256 115.978 115.700 0.036 0.000 2.536 580 S HA 0.819 5.290 4.470 0.003 0.000 0.298 580 S C -0.295 174.323 174.600 0.030 0.000 1.083 580 S CA -0.315 57.910 58.200 0.040 0.000 0.995 580 S CB 1.579 64.806 63.200 0.045 0.000 1.058 580 S HN 1.444 nan 8.310 nan 0.000 0.488 581 S N 1.969 117.686 115.700 0.029 0.000 2.579 581 S HA 0.813 5.285 4.470 0.003 0.000 0.272 581 S C -1.584 173.024 174.600 0.014 0.000 1.141 581 S CA -1.110 57.099 58.200 0.015 0.000 0.843 581 S CB 1.589 64.792 63.200 0.004 0.000 1.122 581 S HN 0.519 nan 8.310 nan 0.000 0.468 582 R N 0.794 121.298 120.500 0.006 0.000 2.651 582 R HA 0.555 4.897 4.340 0.003 0.000 0.278 582 R C -1.562 174.734 176.300 -0.006 0.000 1.010 582 R CA -0.727 55.374 56.100 0.003 0.000 0.896 582 R CB 1.921 32.223 30.300 0.004 0.000 1.211 582 R HN 0.625 nan 8.270 nan 0.000 0.456 583 V N 4.826 124.737 119.914 -0.006 0.000 2.406 583 V HA 0.200 4.322 4.120 0.003 0.000 0.272 583 V C 1.490 177.576 176.094 -0.014 0.000 1.043 583 V CA -0.099 62.195 62.300 -0.011 0.000 0.915 583 V CB 1.193 33.011 31.823 -0.009 0.000 0.988 583 V HN 0.621 nan 8.190 nan 0.000 0.466 584 L N 4.061 125.271 121.223 -0.022 0.000 2.354 584 L HA 0.523 4.865 4.340 0.003 0.000 0.212 584 L C 0.883 177.735 176.870 -0.029 0.000 1.091 584 L CA 0.789 55.612 54.840 -0.029 0.000 0.828 584 L CB -0.028 42.004 42.059 -0.044 0.000 0.973 584 L HN 0.729 nan 8.230 nan 0.000 0.461 585 A N -0.822 121.982 122.820 -0.027 0.000 2.612 585 A HA 0.614 4.935 4.320 0.003 0.000 0.293 585 A C -1.953 175.624 177.584 -0.011 0.000 1.075 585 A CA -0.414 51.609 52.037 -0.022 0.000 0.680 585 A CB 1.801 20.780 19.000 -0.036 0.000 1.279 585 A HN -0.044 nan 8.150 nan 0.000 0.411 586 D N -0.304 120.096 120.400 -0.001 0.000 2.763 586 D HA 0.579 5.220 4.640 0.003 0.000 0.235 586 D C -0.547 175.766 176.300 0.022 0.000 1.334 586 D CA 0.862 54.867 54.000 0.009 0.000 0.950 586 D CB 1.629 42.435 40.800 0.010 0.000 1.433 586 D HN 1.525 nan 8.370 nan 0.000 0.580 587 G N 2.480 111.297 108.800 0.028 0.000 1.895 587 G HA2 0.364 4.326 3.960 0.003 0.000 0.302 587 G HA3 0.364 4.326 3.960 0.003 0.000 0.302 587 G C -0.913 174.020 174.900 0.056 0.000 1.691 587 G CA -0.899 44.230 45.100 0.048 0.000 0.929 587 G HN 0.373 nan 8.290 nan 0.000 0.629 588 M N 2.384 122.029 119.600 0.076 0.000 2.228 588 M HA 0.762 5.244 4.480 0.003 0.000 0.326 588 M C 0.793 177.161 176.300 0.114 0.000 1.122 588 M CA -0.174 55.176 55.300 0.084 0.000 1.161 588 M CB 0.904 33.555 32.600 0.085 0.000 1.437 588 M HN 0.928 nan 8.290 nan 0.000 0.465 589 T N 1.341 115.963 114.554 0.113 0.000 2.901 589 T HA 0.877 5.228 4.350 0.003 0.000 0.293 589 T C -1.104 173.697 174.700 0.170 0.000 1.084 589 T CA -1.020 61.169 62.100 0.148 0.000 1.008 589 T CB 1.684 70.615 68.868 0.106 0.000 1.170 589 T HN 0.754 nan 8.240 nan 0.000 0.509 590 R N -0.181 120.460 120.500 0.236 0.000 2.522 590 R HA 0.661 5.002 4.340 0.003 0.000 0.283 590 R C -0.557 175.943 176.300 0.333 0.000 1.074 590 R CA -0.442 55.797 56.100 0.232 0.000 0.925 590 R CB 1.626 32.040 30.300 0.190 0.000 1.205 590 R HN 1.159 nan 8.270 nan 0.000 0.436 591 G N 5.513 114.499 108.800 0.310 0.000 3.678 591 G HA2 0.356 4.317 3.960 0.003 0.000 0.344 591 G HA3 0.356 4.317 3.960 0.003 0.000 0.344 591 G C -2.499 172.629 174.900 0.381 0.000 1.450 591 G CA -1.210 44.143 45.100 0.423 0.000 1.078 591 G HN 0.458 nan 8.290 nan 0.000 0.474 592 P HA 0.237 nan 4.420 nan 0.000 0.272 592 P C -0.330 177.041 177.300 0.117 0.000 1.240 592 P CA -0.284 62.937 63.100 0.202 0.000 0.791 592 P CB 2.353 34.159 31.700 0.177 0.000 0.978 593 V N 2.417 122.324 119.914 -0.013 0.000 2.487 593 V HA 0.475 4.597 4.120 0.003 0.000 0.298 593 V C -0.279 175.694 176.094 -0.203 0.000 1.028 593 V CA -0.746 61.379 62.300 -0.291 0.000 0.860 593 V CB 1.512 33.089 31.823 -0.410 0.000 0.991 593 V HN 0.464 nan 8.190 nan 0.000 0.427 594 V N 4.852 124.622 119.914 -0.239 0.000 3.046 594 V HA 0.789 4.911 4.120 0.003 0.000 0.316 594 V C -0.542 175.451 176.094 -0.168 0.000 1.104 594 V CA -1.009 61.210 62.300 -0.136 0.000 1.006 594 V CB 2.174 33.957 31.823 -0.066 0.000 1.058 594 V HN 0.923 nan 8.190 nan 0.000 0.440 595 R N 2.084 122.525 120.500 -0.098 0.000 2.686 595 R HA 0.707 5.049 4.340 0.003 0.000 0.283 595 R C -1.621 174.646 176.300 -0.054 0.000 0.978 595 R CA -0.839 55.210 56.100 -0.085 0.000 0.897 595 R CB 2.120 32.385 30.300 -0.059 0.000 1.192 595 R HN 0.563 nan 8.270 nan 0.000 0.457 596 L N 2.319 123.506 121.223 -0.059 0.000 2.304 596 L HA 0.439 4.781 4.340 0.003 0.000 0.268 596 L C -1.605 175.251 176.870 -0.023 0.000 1.010 596 L CA -2.433 52.382 54.840 -0.042 0.000 0.813 596 L CB 1.563 43.579 42.059 -0.071 0.000 1.315 596 L HN 0.321 nan 8.230 nan 0.000 0.445 597 P HA -0.038 nan 4.420 nan 0.000 0.217 597 P C -0.086 177.211 177.300 -0.006 0.000 1.150 597 P CA 1.300 64.398 63.100 -0.003 0.000 0.832 597 P CB 0.344 32.047 31.700 0.004 0.000 0.787 598 R N -2.696 117.798 120.500 -0.010 0.000 2.836 598 R HA 0.550 4.891 4.340 0.003 0.000 0.269 598 R C 0.822 177.111 176.300 -0.018 0.000 1.010 598 R CA -0.563 55.531 56.100 -0.010 0.000 0.930 598 R CB 0.480 30.779 30.300 -0.002 0.000 1.218 598 R HN -0.173 nan 8.270 nan 0.000 0.473 599 A N 0.328 123.139 122.820 -0.014 0.000 1.972 599 A HA -0.127 4.195 4.320 0.003 0.000 0.219 599 A C 1.812 179.384 177.584 -0.020 0.000 1.169 599 A CA 1.629 53.654 52.037 -0.019 0.000 0.635 599 A CB -0.669 18.325 19.000 -0.009 0.000 0.810 599 A HN 0.723 nan 8.150 nan 0.000 0.446 600 C N -0.127 119.167 119.300 -0.010 0.000 2.422 600 C HA -0.089 4.372 4.460 0.003 0.000 0.279 600 C C 2.226 177.211 174.990 -0.009 0.000 1.305 600 C CA 1.007 60.023 59.018 -0.004 0.000 1.757 600 C CB -1.042 26.701 27.740 0.006 0.000 1.962 600 C HN 0.600 nan 8.230 nan 0.000 0.499 601 D N 1.044 121.433 120.400 -0.018 0.000 2.137 601 D HA -0.071 4.571 4.640 0.003 0.000 0.202 601 D C 2.313 178.551 176.300 -0.103 0.000 0.970 601 D CA 1.757 55.738 54.000 -0.033 0.000 0.837 601 D CB -0.611 40.178 40.800 -0.018 0.000 0.981 601 D HN 0.606 nan 8.370 nan 0.000 0.475 602 S N 1.183 116.824 115.700 -0.099 0.000 2.399 602 S HA -0.067 4.405 4.470 0.003 0.000 0.231 602 S C 2.196 176.723 174.600 -0.121 0.000 1.022 602 S CA 1.084 59.203 58.200 -0.135 0.000 0.983 602 S CB -0.306 62.832 63.200 -0.103 0.000 0.803 602 S HN 0.239 nan 8.310 nan 0.000 0.480 603 A N 1.777 124.554 122.820 -0.072 0.000 1.930 603 A HA -0.079 4.243 4.320 0.003 0.000 0.217 603 A C 2.195 179.756 177.584 -0.037 0.000 1.175 603 A CA 1.499 53.509 52.037 -0.045 0.000 0.627 603 A CB -0.776 18.212 19.000 -0.020 0.000 0.815 603 A HN 0.678 nan 8.150 nan 0.000 0.443 604 E N -0.110 120.066 120.200 -0.039 0.000 2.077 604 E HA -0.136 4.216 4.350 0.003 0.000 0.193 604 E C 1.846 178.419 176.600 -0.046 0.000 0.989 604 E CA 1.480 57.889 56.400 0.015 0.000 0.800 604 E CB -0.105 29.635 29.700 0.066 0.000 0.746 604 E HN 0.336 nan 8.360 nan 0.000 0.452 605 V N 1.596 121.319 119.914 -0.318 0.000 2.343 605 V HA -0.244 3.878 4.120 0.003 0.000 0.247 605 V C 2.523 178.545 176.094 -0.120 0.000 1.051 605 V CA 2.033 64.007 62.300 -0.543 0.000 1.036 605 V CB -0.548 30.821 31.823 -0.757 0.000 0.654 605 V HN 0.272 nan 8.190 nan 0.000 0.451 606 K N 0.411 120.759 120.400 -0.087 0.000 2.026 606 K HA -0.184 4.138 4.320 0.003 0.000 0.208 606 K C 2.218 178.834 176.600 0.027 0.000 1.048 606 K CA 1.647 57.915 56.287 -0.032 0.000 0.929 606 K CB -0.324 32.143 32.500 -0.055 0.000 0.713 606 K HN 0.416 nan 8.250 nan 0.000 0.439 607 A N 0.451 123.300 122.820 0.048 0.000 1.902 607 A HA -0.196 4.126 4.320 0.003 0.000 0.217 607 A C 1.920 179.580 177.584 0.127 0.000 1.181 607 A CA 1.424 53.502 52.037 0.068 0.000 0.623 607 A CB -1.049 17.994 19.000 0.073 0.000 0.818 607 A HN 0.722 nan 8.150 nan 0.000 0.443 608 W N 0.561 121.869 121.300 0.014 0.000 2.358 608 W HA -0.137 4.525 4.660 0.003 0.000 0.303 608 W C 1.632 178.169 176.519 0.029 0.000 1.208 608 W CA 1.842 59.226 57.345 0.065 0.000 1.274 608 W CB -0.222 29.362 29.460 0.207 0.000 1.138 608 W HN 0.242 nan 8.180 nan 0.000 0.515 609 L N 0.420 121.828 121.223 0.309 0.000 2.362 609 L HA -0.138 4.203 4.340 0.003 0.000 0.219 609 L C 1.866 178.734 176.870 -0.002 0.000 1.134 609 L CA 1.257 56.190 54.840 0.155 0.000 0.807 609 L CB -0.579 41.585 42.059 0.176 0.000 0.927 609 L HN 0.054 nan 8.230 nan 0.000 0.447 610 E N -0.791 119.389 120.200 -0.033 0.000 2.474 610 E HA -0.015 4.337 4.350 0.003 0.000 0.194 610 E C 0.780 177.310 176.600 -0.117 0.000 1.041 610 E CA 0.167 56.521 56.400 -0.077 0.000 0.874 610 E CB 0.244 29.909 29.700 -0.058 0.000 0.914 610 E HN 0.439 nan 8.360 nan 0.000 0.498 611 T N -1.058 113.396 114.554 -0.166 0.000 2.913 611 T HA 0.072 4.424 4.350 0.003 0.000 0.297 611 T C 1.471 176.058 174.700 -0.188 0.000 1.029 611 T CA -0.138 61.849 62.100 -0.188 0.000 1.104 611 T CB 1.722 70.432 68.868 -0.262 0.000 0.964 611 T HN -0.003 nan 8.240 nan 0.000 0.532 612 S N 1.416 117.036 115.700 -0.132 0.000 2.399 612 S HA -0.174 4.298 4.470 0.003 0.000 0.231 612 S C 1.688 176.241 174.600 -0.079 0.000 1.022 612 S CA 0.872 59.027 58.200 -0.076 0.000 0.983 612 S CB -0.498 62.667 63.200 -0.058 0.000 0.803 612 S HN 0.872 nan 8.310 nan 0.000 0.480 613 E N 1.922 122.019 120.200 -0.171 0.000 2.076 613 E HA 0.018 4.370 4.350 0.003 0.000 0.190 613 E C 2.268 178.626 176.600 -0.403 0.000 0.979 613 E CA 1.166 57.443 56.400 -0.205 0.000 0.807 613 E CB -1.414 28.187 29.700 -0.165 0.000 0.761 613 E HN 0.582 nan 8.360 nan 0.000 0.454 614 G N 0.880 109.213 108.800 -0.780 0.000 2.418 614 G HA2 -0.270 3.692 3.960 0.003 0.000 0.217 614 G HA3 -0.270 3.692 3.960 0.003 0.000 0.217 614 G C 1.413 175.875 174.900 -0.729 0.000 1.158 614 G CA 0.752 44.904 45.100 -1.581 0.000 0.771 614 G HN 0.281 nan 8.290 nan 0.000 0.545 615 F N 2.407 122.080 119.950 -0.463 0.000 2.113 615 F HA 0.105 4.634 4.527 0.003 0.000 0.297 615 F C 2.787 178.513 175.800 -0.124 0.000 1.103 615 F CA 1.315 59.183 58.000 -0.220 0.000 1.248 615 F CB -0.348 38.548 39.000 -0.174 0.000 0.999 615 F HN 0.222 nan 8.300 nan 0.000 0.475 616 A N 0.016 122.768 122.820 -0.114 0.000 1.908 616 A HA -0.170 4.152 4.320 0.003 0.000 0.218 616 A C 2.306 179.804 177.584 -0.144 0.000 1.181 616 A CA 2.181 54.141 52.037 -0.129 0.000 0.627 616 A CB -1.458 17.531 19.000 -0.017 0.000 0.818 616 A HN 0.300 nan 8.150 nan 0.000 0.445 617 V N 0.458 120.306 119.914 -0.110 0.000 2.295 617 V HA -0.252 3.869 4.120 0.003 0.000 0.246 617 V C 2.444 178.563 176.094 0.041 0.000 1.049 617 V CA 1.829 64.137 62.300 0.013 0.000 1.024 617 V CB -0.667 31.200 31.823 0.073 0.000 0.648 617 V HN 0.518 nan 8.190 nan 0.000 0.447 618 I N 0.194 120.759 120.570 -0.009 0.000 2.202 618 I HA -0.216 3.956 4.170 0.003 0.000 0.242 618 I C 2.447 178.552 176.117 -0.021 0.000 1.091 618 I CA 1.768 63.107 61.300 0.065 0.000 1.368 618 I CB -1.190 36.868 38.000 0.097 0.000 1.058 618 I HN 0.392 nan 8.210 nan 0.000 0.410 619 K N 1.059 121.263 120.400 -0.327 0.000 2.103 619 K HA -0.243 4.078 4.320 0.003 0.000 0.207 619 K C 2.088 178.674 176.600 -0.024 0.000 1.048 619 K CA 1.694 57.802 56.287 -0.299 0.000 0.930 619 K CB -0.047 32.084 32.500 -0.615 0.000 0.716 619 K HN 0.291 nan 8.250 nan 0.000 0.444 620 E N -0.197 119.991 120.200 -0.021 0.000 2.051 620 E HA -0.205 4.147 4.350 0.003 0.000 0.192 620 E C 1.830 178.478 176.600 0.080 0.000 0.991 620 E CA 1.148 57.570 56.400 0.037 0.000 0.799 620 E CB -0.162 29.560 29.700 0.038 0.000 0.748 620 E HN 0.449 nan 8.360 nan 0.000 0.449 621 A N 0.482 123.366 122.820 0.106 0.000 1.902 621 A HA -0.182 4.140 4.320 0.003 0.000 0.217 621 A C 2.008 179.663 177.584 0.118 0.000 1.181 621 A CA 1.310 53.415 52.037 0.113 0.000 0.623 621 A CB -0.869 18.217 19.000 0.144 0.000 0.818 621 A HN 0.498 nan 8.150 nan 0.000 0.443 622 F N 1.173 121.135 119.950 0.020 0.000 2.075 622 F HA -0.175 4.354 4.527 0.003 0.000 0.297 622 F C 1.576 177.381 175.800 0.010 0.000 1.113 622 F CA 2.126 60.135 58.000 0.015 0.000 1.218 622 F CB -0.155 38.883 39.000 0.063 0.000 0.984 622 F HN 0.232 nan 8.300 nan 0.000 0.472 623 D N -0.375 120.200 120.400 0.292 0.000 2.309 623 D HA -0.128 4.514 4.640 0.003 0.000 0.212 623 D C 2.298 178.617 176.300 0.031 0.000 0.968 623 D CA 1.248 55.350 54.000 0.171 0.000 0.882 623 D CB -0.449 40.444 40.800 0.155 0.000 0.918 623 D HN 0.360 nan 8.370 nan 0.000 0.503 624 S N -0.849 114.853 115.700 0.004 0.000 2.603 624 S HA -0.055 4.417 4.470 0.003 0.000 0.220 624 S C 1.739 176.301 174.600 -0.062 0.000 0.967 624 S CA 0.868 59.054 58.200 -0.023 0.000 0.920 624 S CB -0.370 62.827 63.200 -0.005 0.000 0.773 624 S HN 0.283 nan 8.310 nan 0.000 0.529 625 T N -1.997 112.488 114.554 -0.114 0.000 3.065 625 T HA 0.348 4.700 4.350 0.003 0.000 0.252 625 T C 0.555 175.189 174.700 -0.111 0.000 1.099 625 T CA 0.341 62.363 62.100 -0.131 0.000 1.063 625 T CB -0.013 68.730 68.868 -0.207 0.000 0.948 625 T HN 0.373 nan 8.240 nan 0.000 0.506 626 S N -0.913 114.725 115.700 -0.102 0.000 2.611 626 S HA 0.442 4.914 4.470 0.003 0.000 0.268 626 S C 0.134 174.665 174.600 -0.115 0.000 1.156 626 S CA -0.925 57.224 58.200 -0.085 0.000 0.817 626 S CB 1.327 64.503 63.200 -0.040 0.000 1.122 626 S HN 0.195 nan 8.310 nan 0.000 0.466 627 R N 0.418 120.778 120.500 -0.234 0.000 2.093 627 R HA 0.118 4.459 4.340 0.003 0.000 0.224 627 R C 1.035 177.082 176.300 -0.422 0.000 1.101 627 R CA 1.450 57.303 56.100 -0.412 0.000 0.979 627 R CB -0.274 29.598 30.300 -0.713 0.000 0.877 627 R HN 0.649 nan 8.270 nan 0.000 0.441 628 F N 0.756 120.722 119.950 0.026 0.000 2.776 628 F HA 0.252 4.781 4.527 0.003 0.000 0.300 628 F C 1.111 176.960 175.800 0.082 0.000 1.116 628 F CA -0.493 57.535 58.000 0.046 0.000 1.375 628 F CB 0.254 39.275 39.000 0.035 0.000 1.109 628 F HN -0.090 nan 8.300 nan 0.000 0.585 629 A N 1.866 124.802 122.820 0.193 0.000 2.655 629 A HA 0.286 4.608 4.320 0.003 0.000 0.297 629 A C 0.152 177.921 177.584 0.308 0.000 1.461 629 A CA -0.228 51.958 52.037 0.248 0.000 1.146 629 A CB -0.417 18.611 19.000 0.048 0.000 1.108 629 A HN 0.077 nan 8.150 nan 0.000 0.550 630 R N 2.792 123.474 120.500 0.303 0.000 2.335 630 R HA 0.192 4.534 4.340 0.003 0.000 0.302 630 R C -0.879 175.530 176.300 0.181 0.000 1.147 630 R CA -0.941 55.291 56.100 0.220 0.000 1.111 630 R CB 0.571 30.966 30.300 0.159 0.000 1.122 630 R HN 0.602 nan 8.270 nan 0.000 0.557 631 L N 3.467 124.763 121.223 0.121 0.000 2.654 631 L HA -0.075 4.267 4.340 0.003 0.000 0.271 631 L C 1.245 178.150 176.870 0.058 0.000 1.169 631 L CA 0.956 55.707 54.840 -0.147 0.000 0.947 631 L CB 0.377 42.170 42.059 -0.443 0.000 1.232 631 L HN 0.505 nan 8.230 nan 0.000 0.486 632 Q N 4.255 124.092 119.800 0.062 0.000 1.922 632 Q HA -0.030 4.312 4.340 0.003 0.000 0.201 632 Q C 0.010 176.091 176.000 0.134 0.000 0.979 632 Q CA 1.905 57.767 55.803 0.099 0.000 0.841 632 Q CB 0.102 28.869 28.738 0.048 0.000 0.903 632 Q HN 0.775 nan 8.270 nan 0.000 0.431 633 K N -1.423 119.024 120.400 0.077 0.000 2.466 633 K HA 0.613 4.935 4.320 0.003 0.000 0.277 633 K C -1.651 174.971 176.600 0.037 0.000 1.039 633 K CA -0.871 55.420 56.287 0.007 0.000 0.904 633 K CB 1.126 33.578 32.500 -0.080 0.000 1.506 633 K HN -0.115 nan 8.250 nan 0.000 0.441 634 L N 1.436 122.649 121.223 -0.017 0.000 2.409 634 L HA 0.367 4.709 4.340 0.003 0.000 0.272 634 L C -1.384 175.486 176.870 -0.000 0.000 0.980 634 L CA -0.307 54.499 54.840 -0.056 0.000 0.826 634 L CB 1.676 43.698 42.059 -0.062 0.000 1.268 634 L HN 0.787 nan 8.230 nan 0.000 0.407 635 H N 2.569 121.618 119.070 -0.035 0.000 2.539 635 H HA 0.601 5.159 4.556 0.003 0.000 0.332 635 H C -1.057 174.342 175.328 0.119 0.000 1.031 635 H CA -0.226 55.844 56.048 0.037 0.000 1.206 635 H CB 1.472 31.265 29.762 0.052 0.000 1.446 635 H HN 0.704 nan 8.280 nan 0.000 0.496 636 T N 1.631 115.982 114.554 -0.340 0.000 2.918 636 T HA 0.491 4.843 4.350 0.003 0.000 0.286 636 T C -0.360 174.177 174.700 -0.272 0.000 1.026 636 T CA -1.060 60.921 62.100 -0.198 0.000 1.031 636 T CB 1.988 70.772 68.868 -0.142 0.000 1.046 636 T HN 0.428 nan 8.240 nan 0.000 0.479 637 S N 1.369 116.963 115.700 -0.177 0.000 2.572 637 S HA 0.595 5.067 4.470 0.003 0.000 0.274 637 S C -1.079 173.490 174.600 -0.052 0.000 1.150 637 S CA -0.915 57.204 58.200 -0.136 0.000 0.944 637 S CB 0.631 63.733 63.200 -0.163 0.000 1.071 637 S HN 0.749 nan 8.310 nan 0.000 0.479 638 I N 3.406 123.963 120.570 -0.023 0.000 2.437 638 I HA 0.628 4.799 4.170 0.003 0.000 0.298 638 I C 0.156 176.301 176.117 0.047 0.000 0.984 638 I CA -0.712 60.594 61.300 0.012 0.000 1.214 638 I CB 1.795 39.783 38.000 -0.019 0.000 1.365 638 I HN 0.810 nan 8.210 nan 0.000 0.469 639 A N 4.987 127.862 122.820 0.093 0.000 2.815 639 A HA 0.647 4.969 4.320 0.003 0.000 0.318 639 A C 0.386 178.004 177.584 0.057 0.000 1.186 639 A CA 0.136 52.226 52.037 0.088 0.000 0.754 639 A CB 0.378 19.476 19.000 0.164 0.000 1.151 639 A HN 1.077 nan 8.150 nan 0.000 0.452 640 G N 2.847 111.662 108.800 0.025 0.000 2.565 640 G HA2 -0.391 3.571 3.960 0.003 0.000 0.295 640 G HA3 -0.391 3.571 3.960 0.003 0.000 0.295 640 G C 1.125 176.022 174.900 -0.005 0.000 1.165 640 G CA 0.892 45.999 45.100 0.011 0.000 0.977 640 G HN 1.569 nan 8.290 nan 0.000 0.546 641 R N 1.320 121.813 120.500 -0.011 0.000 2.310 641 R HA 0.188 4.530 4.340 0.003 0.000 0.202 641 R C 0.246 176.510 176.300 -0.060 0.000 0.933 641 R CA 0.564 56.645 56.100 -0.032 0.000 1.054 641 R CB -0.215 30.071 30.300 -0.025 0.000 0.985 641 R HN 0.373 nan 8.270 nan 0.000 0.489 642 N N 1.327 119.994 118.700 -0.055 0.000 2.524 642 N HA 0.245 4.987 4.740 0.003 0.000 0.283 642 N C -1.339 174.061 175.510 -0.183 0.000 1.142 642 N CA -0.484 52.479 53.050 -0.144 0.000 0.984 642 N CB 1.547 39.971 38.487 -0.106 0.000 1.155 642 N HN 0.097 nan 8.380 nan 0.000 0.467 643 L N 2.437 123.459 121.223 -0.334 0.000 2.406 643 L HA 0.443 4.784 4.340 0.003 0.000 0.272 643 L C -1.837 174.766 176.870 -0.446 0.000 0.980 643 L CA -0.636 54.044 54.840 -0.266 0.000 0.831 643 L CB 0.710 42.660 42.059 -0.182 0.000 1.253 643 L HN 0.422 nan 8.230 nan 0.000 0.406 644 Y N 5.620 125.782 120.300 -0.231 0.000 2.330 644 Y HA 0.652 5.205 4.550 0.004 0.000 0.336 644 Y C -0.073 175.712 175.900 -0.192 0.000 1.036 644 Y CA -0.443 57.478 58.100 -0.299 0.000 1.125 644 Y CB 1.425 39.406 38.460 -0.797 0.000 1.194 644 Y HN 0.398 nan 8.280 nan 0.000 0.469 645 I N 4.019 124.667 120.570 0.129 0.000 2.439 645 I HA 0.396 4.568 4.170 0.003 0.000 0.285 645 I C -0.380 175.909 176.117 0.286 0.000 1.021 645 I CA -0.818 60.555 61.300 0.120 0.000 1.091 645 I CB 1.737 39.751 38.000 0.023 0.000 1.242 645 I HN 0.458 nan 8.210 nan 0.000 0.439 646 R N 6.050 126.722 120.500 0.286 0.000 2.204 646 R HA 0.454 4.796 4.340 0.003 0.000 0.341 646 R C -1.340 175.016 176.300 0.095 0.000 1.035 646 R CA -0.465 55.814 56.100 0.297 0.000 0.887 646 R CB 0.498 30.958 30.300 0.268 0.000 1.114 646 R HN 0.338 nan 8.270 nan 0.000 0.473 647 F N 2.490 122.521 119.950 0.134 0.000 2.410 647 F HA 0.245 4.774 4.527 0.003 0.000 0.348 647 F C 0.556 176.370 175.800 0.023 0.000 1.106 647 F CA 0.037 58.058 58.000 0.036 0.000 1.163 647 F CB 1.473 40.508 39.000 0.058 0.000 1.129 647 F HN 0.397 nan 8.300 nan 0.000 0.516 648 Q N 2.445 122.305 119.800 0.100 0.000 2.323 648 Q HA 0.619 4.960 4.340 0.003 0.000 0.271 648 Q C -1.296 174.734 176.000 0.049 0.000 1.048 648 Q CA -0.521 55.333 55.803 0.085 0.000 0.792 648 Q CB 2.024 30.793 28.738 0.051 0.000 1.280 648 Q HN 0.707 nan 8.270 nan 0.000 0.441 649 S N 2.817 118.587 115.700 0.116 0.000 2.547 649 S HA 0.548 5.020 4.470 0.003 0.000 0.270 649 S C -1.189 173.505 174.600 0.158 0.000 1.150 649 S CA -0.762 57.528 58.200 0.150 0.000 0.850 649 S CB 1.301 64.678 63.200 0.295 0.000 1.118 649 S HN 0.724 nan 8.310 nan 0.000 0.461 650 R N 1.041 121.628 120.500 0.145 0.000 2.726 650 R HA 0.483 4.825 4.340 0.003 0.000 0.272 650 R C 0.165 176.554 176.300 0.148 0.000 1.097 650 R CA 0.287 56.457 56.100 0.117 0.000 1.198 650 R CB 0.576 30.938 30.300 0.103 0.000 1.114 650 R HN 0.805 nan 8.270 nan 0.000 0.550 651 S N -1.226 114.526 115.700 0.086 0.000 2.801 651 S HA 0.250 4.721 4.470 0.003 0.000 0.236 651 S C 0.583 175.095 174.600 -0.146 0.000 0.852 651 S CA -0.255 57.987 58.200 0.070 0.000 1.089 651 S CB 0.573 63.806 63.200 0.056 0.000 1.376 651 S HN 1.110 nan 8.310 nan 0.000 0.470 652 G N 2.971 111.639 108.800 -0.221 0.000 2.596 652 G HA2 -0.321 3.641 3.960 0.003 0.000 0.295 652 G HA3 -0.321 3.641 3.960 0.003 0.000 0.295 652 G C 0.083 174.777 174.900 -0.344 0.000 1.240 652 G CA 0.743 45.500 45.100 -0.572 0.000 0.985 652 G HN 0.488 nan 8.290 nan 0.000 0.555 653 D N 1.953 122.121 120.400 -0.387 0.000 2.339 653 D HA 0.403 5.045 4.640 0.003 0.000 0.217 653 D C 1.270 177.469 176.300 -0.170 0.000 1.050 653 D CA 0.806 54.676 54.000 -0.216 0.000 0.856 653 D CB 0.216 40.909 40.800 -0.178 0.000 0.922 653 D HN 0.731 nan 8.370 nan 0.000 0.518 654 A N 1.070 123.779 122.820 -0.184 0.000 2.302 654 A HA 0.219 4.541 4.320 0.003 0.000 0.285 654 A C 1.295 178.834 177.584 -0.076 0.000 1.105 654 A CA -0.436 51.534 52.037 -0.113 0.000 0.816 654 A CB 1.203 20.149 19.000 -0.090 0.000 1.067 654 A HN -0.015 nan 8.150 nan 0.000 0.489 655 M N 1.506 121.069 119.600 -0.060 0.000 2.149 655 M HA -0.073 4.409 4.480 0.003 0.000 0.261 655 M C 1.378 177.674 176.300 -0.008 0.000 1.064 655 M CA 2.691 57.966 55.300 -0.041 0.000 1.102 655 M CB -0.867 31.705 32.600 -0.047 0.000 1.369 655 M HN 1.710 nan 8.290 nan 0.000 0.408 656 G N -0.889 107.910 108.800 -0.002 0.000 2.176 656 G HA2 -0.252 3.710 3.960 0.003 0.000 0.232 656 G HA3 -0.252 3.710 3.960 0.003 0.000 0.232 656 G C 0.907 175.833 174.900 0.045 0.000 0.986 656 G CA 0.604 45.721 45.100 0.029 0.000 0.643 656 G HN 0.405 nan 8.290 nan 0.000 0.522 657 M N 0.368 119.989 119.600 0.034 0.000 2.065 657 M HA -0.092 4.390 4.480 0.003 0.000 0.259 657 M C 2.430 178.748 176.300 0.029 0.000 1.069 657 M CA 2.080 57.404 55.300 0.041 0.000 1.110 657 M CB -0.930 31.690 32.600 0.034 0.000 1.328 657 M HN 0.346 nan 8.290 nan 0.000 0.405 658 N N 0.293 119.001 118.700 0.014 0.000 2.084 658 N HA -0.162 4.580 4.740 0.003 0.000 0.190 658 N C 1.698 177.200 175.510 -0.013 0.000 1.030 658 N CA 1.319 54.369 53.050 -0.000 0.000 0.849 658 N CB -0.514 37.972 38.487 -0.002 0.000 1.012 658 N HN 0.393 nan 8.380 nan 0.000 0.423 659 M N 0.452 120.052 119.600 -0.001 0.000 2.080 659 M HA -0.133 4.349 4.480 0.003 0.000 0.260 659 M C 1.413 177.679 176.300 -0.057 0.000 1.068 659 M CA 1.452 56.742 55.300 -0.017 0.000 1.109 659 M CB 0.039 32.661 32.600 0.037 0.000 1.342 659 M HN -0.025 nan 8.290 nan 0.000 0.405 660 I N -0.011 120.575 120.570 0.027 0.000 2.394 660 I HA -0.199 3.973 4.170 0.003 0.000 0.251 660 I C 2.388 178.506 176.117 0.003 0.000 1.136 660 I CA 1.161 62.521 61.300 0.099 0.000 1.425 660 I CB -1.642 36.481 38.000 0.204 0.000 1.079 660 I HN 0.321 nan 8.210 nan 0.000 0.425 661 S N 0.708 116.397 115.700 -0.018 0.000 2.368 661 S HA -0.142 4.329 4.470 0.003 0.000 0.224 661 S C 1.973 176.502 174.600 -0.118 0.000 1.029 661 S CA 1.090 59.262 58.200 -0.047 0.000 0.988 661 S CB -0.071 63.117 63.200 -0.020 0.000 0.838 661 S HN 0.420 nan 8.310 nan 0.000 0.462 662 K N 0.676 120.992 120.400 -0.140 0.000 2.009 662 K HA -0.087 4.235 4.320 0.003 0.000 0.210 662 K C 2.417 178.843 176.600 -0.290 0.000 1.049 662 K CA 1.288 57.471 56.287 -0.173 0.000 0.929 662 K CB -0.690 31.719 32.500 -0.153 0.000 0.714 662 K HN 0.427 nan 8.250 nan 0.000 0.440 663 G N 0.556 109.049 108.800 -0.511 0.000 2.440 663 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 663 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 663 G C 1.494 176.049 174.900 -0.575 0.000 1.154 663 G CA 1.456 45.956 45.100 -1.000 0.000 0.767 663 G HN 0.249 nan 8.290 nan 0.000 0.552 664 T N 0.834 115.175 114.554 -0.357 0.000 2.746 664 T HA -0.067 4.285 4.350 0.003 0.000 0.267 664 T C 2.191 176.706 174.700 -0.307 0.000 1.039 664 T CA 1.521 63.338 62.100 -0.472 0.000 1.142 664 T CB -0.189 68.430 68.868 -0.416 0.000 0.866 664 T HN 0.481 nan 8.240 nan 0.000 0.444 665 E N 0.801 120.886 120.200 -0.191 0.000 2.058 665 E HA -0.164 4.188 4.350 0.003 0.000 0.194 665 E C 2.279 178.832 176.600 -0.078 0.000 0.997 665 E CA 1.056 57.389 56.400 -0.112 0.000 0.801 665 E CB -0.114 29.531 29.700 -0.091 0.000 0.746 665 E HN 0.394 nan 8.360 nan 0.000 0.450 666 K N 0.645 120.988 120.400 -0.094 0.000 2.097 666 K HA -0.092 4.230 4.320 0.003 0.000 0.205 666 K C 2.095 178.713 176.600 0.030 0.000 1.050 666 K CA 1.022 57.285 56.287 -0.040 0.000 0.938 666 K CB -0.049 32.411 32.500 -0.066 0.000 0.718 666 K HN 0.075 nan 8.250 nan 0.000 0.442 667 A N 1.085 123.931 122.820 0.044 0.000 1.933 667 A HA -0.095 4.227 4.320 0.003 0.000 0.218 667 A C 2.023 179.728 177.584 0.201 0.000 1.175 667 A CA 1.125 53.273 52.037 0.185 0.000 0.628 667 A CB -0.502 18.693 19.000 0.324 0.000 0.814 667 A HN 0.308 nan 8.150 nan 0.000 0.444 668 L N -0.719 120.571 121.223 0.111 0.000 2.141 668 L HA -0.116 4.226 4.340 0.003 0.000 0.209 668 L C 2.782 179.738 176.870 0.142 0.000 1.094 668 L CA 1.151 56.077 54.840 0.143 0.000 0.763 668 L CB -0.403 41.700 42.059 0.072 0.000 0.908 668 L HN 0.315 nan 8.230 nan 0.000 0.437 669 S N -0.031 115.727 115.700 0.097 0.000 2.356 669 S HA -0.204 4.268 4.470 0.003 0.000 0.223 669 S C 1.962 176.667 174.600 0.175 0.000 1.032 669 S CA 1.452 59.714 58.200 0.103 0.000 1.005 669 S CB -0.119 63.113 63.200 0.054 0.000 0.867 669 S HN 0.213 nan 8.310 nan 0.000 0.449 670 K N 1.576 122.084 120.400 0.181 0.000 2.063 670 K HA -0.020 4.301 4.320 0.003 0.000 0.208 670 K C 1.893 178.684 176.600 0.317 0.000 1.048 670 K CA 1.042 57.472 56.287 0.240 0.000 0.928 670 K CB -0.793 31.858 32.500 0.252 0.000 0.713 670 K HN 0.253 nan 8.250 nan 0.000 0.442 671 L N 0.650 122.046 121.223 0.287 0.000 2.083 671 L HA -0.153 4.189 4.340 0.003 0.000 0.209 671 L C 2.312 179.341 176.870 0.265 0.000 1.083 671 L CA 1.962 56.956 54.840 0.257 0.000 0.752 671 L CB -0.758 41.446 42.059 0.242 0.000 0.899 671 L HN 0.482 nan 8.230 nan 0.000 0.433 672 H N -0.371 118.784 119.070 0.141 0.000 2.421 672 H HA -0.148 4.410 4.556 0.003 0.000 0.298 672 H C 1.818 177.172 175.328 0.043 0.000 1.087 672 H CA 1.762 57.867 56.048 0.095 0.000 1.330 672 H CB 0.390 30.187 29.762 0.059 0.000 1.388 672 H HN 0.555 nan 8.280 nan 0.000 0.526 673 E N -0.424 119.802 120.200 0.043 0.000 2.150 673 E HA -0.175 4.177 4.350 0.003 0.000 0.193 673 E C 1.628 178.039 176.600 -0.315 0.000 0.985 673 E CA 0.991 57.310 56.400 -0.135 0.000 0.814 673 E CB -0.012 29.619 29.700 -0.115 0.000 0.752 673 E HN 0.566 nan 8.360 nan 0.000 0.466 674 Y N -1.119 118.988 120.300 -0.321 0.000 2.420 674 Y HA 0.025 4.577 4.550 0.003 0.000 0.292 674 Y C 0.430 175.714 175.900 -1.027 0.000 1.119 674 Y CA 0.519 58.212 58.100 -0.679 0.000 1.229 674 Y CB 0.479 38.370 38.460 -0.949 0.000 1.026 674 Y HN -0.096 nan 8.280 nan 0.000 0.554 675 F N 0.650 120.478 119.950 -0.204 0.000 2.660 675 F HA 0.332 4.861 4.527 0.004 0.000 0.352 675 F C -1.871 173.738 175.800 -0.320 0.000 1.257 675 F CA -2.477 55.389 58.000 -0.223 0.000 1.200 675 F CB 1.052 39.935 39.000 -0.195 0.000 1.473 675 F HN -0.182 nan 8.300 nan 0.000 0.561 676 P HA -0.194 nan 4.420 nan 0.000 0.219 676 P C 0.718 177.878 177.300 -0.234 0.000 1.146 676 P CA 1.543 64.350 63.100 -0.489 0.000 0.808 676 P CB 0.378 31.907 31.700 -0.285 0.000 0.779 677 E N -0.889 119.273 120.200 -0.064 0.000 2.482 677 E HA 0.024 4.375 4.350 0.003 0.000 0.196 677 E C 1.201 177.839 176.600 0.063 0.000 1.047 677 E CA -0.194 56.216 56.400 0.017 0.000 0.869 677 E CB -0.217 29.497 29.700 0.024 0.000 0.836 677 E HN 0.311 nan 8.360 nan 0.000 0.520 678 M N 2.113 121.769 119.600 0.093 0.000 2.219 678 M HA -0.019 4.463 4.480 0.003 0.000 0.353 678 M C -0.273 176.137 176.300 0.182 0.000 1.304 678 M CA 0.335 55.709 55.300 0.123 0.000 1.115 678 M CB 0.648 33.327 32.600 0.132 0.000 1.664 678 M HN -0.147 nan 8.290 nan 0.000 0.459 679 Q N 5.659 125.505 119.800 0.077 0.000 2.307 679 Q HA 0.412 4.754 4.340 0.003 0.000 0.262 679 Q C -1.474 174.530 176.000 0.006 0.000 0.961 679 Q CA -0.565 55.263 55.803 0.042 0.000 0.882 679 Q CB 1.150 29.898 28.738 0.016 0.000 1.264 679 Q HN 0.847 nan 8.270 nan 0.000 0.446 680 I N 5.845 126.406 120.570 -0.014 0.000 2.278 680 I HA -0.029 4.143 4.170 0.003 0.000 0.296 680 I C 0.857 176.959 176.117 -0.026 0.000 1.121 680 I CA -0.250 61.037 61.300 -0.022 0.000 1.267 680 I CB 0.711 38.690 38.000 -0.035 0.000 1.447 680 I HN 0.728 nan 8.210 nan 0.000 0.509 681 L N 6.768 127.972 121.223 -0.031 0.000 2.072 681 L HA 0.207 4.548 4.340 0.003 0.000 0.205 681 L C 0.845 177.711 176.870 -0.008 0.000 1.079 681 L CA 1.269 56.095 54.840 -0.024 0.000 0.752 681 L CB -0.078 41.957 42.059 -0.039 0.000 0.906 681 L HN 0.683 nan 8.230 nan 0.000 0.436 682 A N -2.933 119.886 122.820 -0.002 0.000 2.555 682 A HA 0.452 4.774 4.320 0.003 0.000 0.297 682 A C 0.516 178.120 177.584 0.034 0.000 1.060 682 A CA -0.182 51.866 52.037 0.019 0.000 0.710 682 A CB 0.508 19.531 19.000 0.038 0.000 1.282 682 A HN -0.168 nan 8.150 nan 0.000 0.399 683 V N 0.947 120.879 119.914 0.030 0.000 2.720 683 V HA -0.043 4.079 4.120 0.003 0.000 0.256 683 V C 1.289 177.429 176.094 0.078 0.000 1.082 683 V CA 2.412 64.734 62.300 0.036 0.000 1.101 683 V CB -0.042 31.787 31.823 0.010 0.000 0.693 683 V HN 0.908 nan 8.190 nan 0.000 0.479 684 S N -0.180 115.573 115.700 0.088 0.000 2.756 684 S HA 0.583 5.055 4.470 0.003 0.000 0.303 684 S C 0.551 175.241 174.600 0.149 0.000 1.135 684 S CA -0.073 58.204 58.200 0.128 0.000 1.066 684 S CB 1.315 64.579 63.200 0.106 0.000 1.008 684 S HN 0.357 nan 8.310 nan 0.000 0.482 685 G N 3.007 111.938 108.800 0.218 0.000 3.448 685 G HA2 0.195 4.156 3.960 0.003 0.000 0.261 685 G HA3 0.195 4.156 3.960 0.003 0.000 0.261 685 G C 0.450 175.546 174.900 0.328 0.000 1.173 685 G CA -0.534 44.739 45.100 0.288 0.000 0.835 685 G HN 0.818 nan 8.290 nan 0.000 0.534 686 N N -1.653 117.191 118.700 0.240 0.000 2.782 686 N HA -0.230 4.512 4.740 0.003 0.000 0.251 686 N C 0.271 175.922 175.510 0.235 0.000 1.101 686 N CA 0.735 53.898 53.050 0.189 0.000 0.764 686 N CB -1.620 36.948 38.487 0.135 0.000 1.122 686 N HN 0.530 nan 8.380 nan 0.000 0.561 687 Y N -0.470 119.917 120.300 0.144 0.000 2.485 687 Y HA 0.256 4.807 4.550 0.002 0.000 0.260 687 Y C 1.696 177.676 175.900 0.133 0.000 1.173 687 Y CA -0.081 58.094 58.100 0.126 0.000 1.252 687 Y CB 0.005 38.595 38.460 0.217 0.000 1.123 687 Y HN 0.351 nan 8.280 nan 0.000 0.524 688 C N -0.740 118.644 119.300 0.140 0.000 2.455 688 C HA -0.070 4.391 4.460 0.003 0.000 0.281 688 C C 1.172 176.157 174.990 -0.008 0.000 1.237 688 C CA 1.117 60.186 59.018 0.085 0.000 1.726 688 C CB -1.205 26.602 27.740 0.112 0.000 2.068 688 C HN 0.337 nan 8.230 nan 0.000 0.466 689 T N 0.852 115.403 114.554 -0.006 0.000 2.794 689 T HA 0.383 4.735 4.350 0.003 0.000 0.280 689 T C -1.010 173.718 174.700 0.046 0.000 0.987 689 T CA 0.085 62.206 62.100 0.034 0.000 0.993 689 T CB 1.343 70.223 68.868 0.019 0.000 0.939 689 T HN 0.316 nan 8.240 nan 0.000 0.449 690 D N 2.142 122.578 120.400 0.060 0.000 2.280 690 D HA 0.305 4.947 4.640 0.003 0.000 0.236 690 D C 0.128 176.457 176.300 0.049 0.000 1.082 690 D CA -0.444 53.590 54.000 0.057 0.000 0.834 690 D CB 0.479 41.316 40.800 0.063 0.000 1.100 690 D HN 0.485 nan 8.370 nan 0.000 0.486 691 K N 0.783 121.209 120.400 0.044 0.000 3.130 691 K HA -0.247 4.075 4.320 0.003 0.000 0.282 691 K C -0.592 176.023 176.600 0.025 0.000 1.145 691 K CA 0.828 57.136 56.287 0.036 0.000 0.831 691 K CB -0.922 31.600 32.500 0.037 0.000 1.226 691 K HN 0.320 nan 8.250 nan 0.000 0.478 692 K N 0.123 120.538 120.400 0.024 0.000 2.422 692 K HA 0.364 4.686 4.320 0.003 0.000 0.251 692 K C -2.678 173.927 176.600 0.008 0.000 0.933 692 K CA -2.063 54.233 56.287 0.015 0.000 0.798 692 K CB 1.522 34.035 32.500 0.022 0.000 1.238 692 K HN -0.220 nan 8.250 nan 0.000 0.428 693 P HA 0.284 nan 4.420 nan 0.000 0.271 693 P C -1.366 175.929 177.300 -0.009 0.000 1.216 693 P CA -0.399 62.690 63.100 -0.018 0.000 0.771 693 P CB 1.150 32.824 31.700 -0.044 0.000 0.864 694 A N 2.030 124.851 122.820 0.001 0.000 2.540 694 A HA 0.556 4.878 4.320 0.003 0.000 0.297 694 A C 0.813 178.420 177.584 0.038 0.000 1.056 694 A CA -0.122 51.921 52.037 0.010 0.000 0.700 694 A CB 1.082 20.086 19.000 0.007 0.000 1.280 694 A HN 0.393 nan 8.150 nan 0.000 0.398 695 A N 1.649 124.495 122.820 0.043 0.000 2.019 695 A HA -0.038 4.284 4.320 0.003 0.000 0.219 695 A C 1.769 179.420 177.584 0.113 0.000 1.164 695 A CA 1.781 53.881 52.037 0.105 0.000 0.644 695 A CB -0.591 18.462 19.000 0.088 0.000 0.805 695 A HN 1.268 nan 8.150 nan 0.000 0.449 696 I N -0.145 120.435 120.570 0.017 0.000 2.286 696 I HA -0.277 3.895 4.170 0.003 0.000 0.248 696 I C 1.807 177.896 176.117 -0.046 0.000 1.115 696 I CA 1.601 62.860 61.300 -0.069 0.000 1.392 696 I CB -0.147 37.722 38.000 -0.218 0.000 1.065 696 I HN 0.281 nan 8.210 nan 0.000 0.418 697 N N 0.336 119.045 118.700 0.015 0.000 2.216 697 N HA -0.234 4.508 4.740 0.003 0.000 0.183 697 N C 1.448 177.026 175.510 0.113 0.000 1.017 697 N CA 1.350 54.425 53.050 0.042 0.000 0.861 697 N CB -0.576 37.950 38.487 0.064 0.000 0.986 697 N HN 0.622 nan 8.380 nan 0.000 0.428 698 W N 1.449 122.726 121.300 -0.038 0.000 2.381 698 W HA -0.035 4.625 4.660 0.001 0.000 0.301 698 W C 1.432 177.933 176.519 -0.029 0.000 1.205 698 W CA 0.779 58.114 57.345 -0.017 0.000 1.285 698 W CB -0.114 29.351 29.460 0.007 0.000 1.133 698 W HN -0.026 nan 8.180 nan 0.000 0.521 699 I N 0.529 121.094 120.570 -0.008 0.000 2.480 699 I HA -0.195 3.977 4.170 0.003 0.000 0.251 699 I C 1.986 177.999 176.117 -0.174 0.000 1.124 699 I CA 1.114 62.327 61.300 -0.146 0.000 1.444 699 I CB -0.327 37.654 38.000 -0.032 0.000 1.098 699 I HN -0.120 nan 8.210 nan 0.000 0.428 700 E N 0.857 120.970 120.200 -0.146 0.000 2.460 700 E HA 0.247 4.599 4.350 0.003 0.000 0.200 700 E C 0.916 177.442 176.600 -0.123 0.000 1.011 700 E CA 0.492 56.796 56.400 -0.159 0.000 0.912 700 E CB 0.675 30.252 29.700 -0.205 0.000 0.953 700 E HN 0.380 nan 8.360 nan 0.000 0.494 701 G N 2.101 110.840 108.800 -0.102 0.000 2.758 701 G HA2 -0.240 3.722 3.960 0.003 0.000 0.686 701 G HA3 -0.240 3.722 3.960 0.003 0.000 0.686 701 G C -0.572 174.307 174.900 -0.035 0.000 1.389 701 G CA -0.169 44.889 45.100 -0.068 0.000 0.845 701 G HN 0.207 nan 8.290 nan 0.000 0.572 702 R N 0.573 121.069 120.500 -0.007 0.000 2.522 702 R HA 0.587 4.929 4.340 0.003 0.000 0.273 702 R C 0.952 177.267 176.300 0.026 0.000 1.133 702 R CA 0.811 56.919 56.100 0.013 0.000 0.969 702 R CB 0.988 31.302 30.300 0.024 0.000 1.235 702 R HN 2.820 nan 8.270 nan 0.000 0.433 703 G N 3.311 112.129 108.800 0.030 0.000 2.536 703 G HA2 -0.324 3.638 3.960 0.003 0.000 0.280 703 G HA3 -0.324 3.638 3.960 0.003 0.000 0.280 703 G C -1.023 173.887 174.900 0.017 0.000 1.152 703 G CA 0.218 45.336 45.100 0.030 0.000 0.970 703 G HN 0.509 nan 8.290 nan 0.000 0.549 704 K N 0.832 121.242 120.400 0.017 0.000 2.206 704 K HA 0.640 4.962 4.320 0.003 0.000 0.264 704 K C -0.495 176.104 176.600 -0.001 0.000 0.967 704 K CA -0.119 56.171 56.287 0.005 0.000 0.844 704 K CB 1.735 34.236 32.500 0.002 0.000 1.099 704 K HN 0.437 nan 8.250 nan 0.000 0.441 705 S N 1.781 117.470 115.700 -0.018 0.000 2.442 705 S HA 0.509 4.981 4.470 0.003 0.000 0.297 705 S C -0.601 173.981 174.600 -0.030 0.000 1.131 705 S CA -0.854 57.325 58.200 -0.035 0.000 1.092 705 S CB 1.006 64.169 63.200 -0.062 0.000 0.998 705 S HN 0.257 nan 8.310 nan 0.000 0.478 706 V N 2.959 122.857 119.914 -0.027 0.000 3.007 706 V HA 0.703 4.825 4.120 0.003 0.000 0.311 706 V C -0.625 175.455 176.094 -0.022 0.000 1.120 706 V CA -0.774 61.513 62.300 -0.021 0.000 0.980 706 V CB 2.127 33.942 31.823 -0.014 0.000 1.033 706 V HN 0.608 nan 8.190 nan 0.000 0.429 707 V N 2.716 122.619 119.914 -0.017 0.000 2.789 707 V HA 0.796 4.918 4.120 0.003 0.000 0.311 707 V C -1.038 175.053 176.094 -0.005 0.000 1.073 707 V CA -0.206 62.087 62.300 -0.011 0.000 0.921 707 V CB 1.849 33.667 31.823 -0.008 0.000 1.009 707 V HN 1.149 nan 8.190 nan 0.000 0.426 708 C N 5.676 124.971 119.300 -0.009 0.000 2.802 708 C HA 0.958 5.420 4.460 0.003 0.000 0.307 708 C C -0.923 174.046 174.990 -0.035 0.000 1.222 708 C CA 0.034 59.044 59.018 -0.014 0.000 1.580 708 C CB 1.525 29.252 27.740 -0.021 0.000 2.119 708 C HN 1.126 nan 8.230 nan 0.000 0.479 709 E N 2.874 123.052 120.200 -0.037 0.000 2.407 709 E HA 0.798 5.149 4.350 0.003 0.000 0.279 709 E C -1.382 175.172 176.600 -0.077 0.000 1.012 709 E CA -0.745 55.593 56.400 -0.104 0.000 0.800 709 E CB 1.770 31.468 29.700 -0.004 0.000 1.276 709 E HN 1.178 nan 8.360 nan 0.000 0.452 710 A N 0.793 123.519 122.820 -0.156 0.000 2.601 710 A HA 0.608 4.930 4.320 0.003 0.000 0.291 710 A C -1.699 175.854 177.584 -0.052 0.000 1.075 710 A CA -0.668 51.335 52.037 -0.058 0.000 0.671 710 A CB 1.857 20.830 19.000 -0.045 0.000 1.277 710 A HN 0.394 nan 8.150 nan 0.000 0.417 711 V N 2.109 122.044 119.914 0.035 0.000 2.531 711 V HA 0.456 4.578 4.120 0.003 0.000 0.301 711 V C -0.901 175.217 176.094 0.041 0.000 1.034 711 V CA -0.478 61.867 62.300 0.075 0.000 0.865 711 V CB 1.521 33.422 31.823 0.130 0.000 0.995 711 V HN 0.649 nan 8.190 nan 0.000 0.424 712 I N 6.044 126.633 120.570 0.032 0.000 2.312 712 I HA 0.414 4.586 4.170 0.003 0.000 0.290 712 I C -2.454 173.680 176.117 0.029 0.000 1.008 712 I CA -2.907 58.406 61.300 0.022 0.000 1.226 712 I CB 1.273 39.279 38.000 0.011 0.000 1.371 712 I HN 0.331 nan 8.210 nan 0.000 0.468 713 P HA 0.050 nan 4.420 nan 0.000 0.266 713 P C 0.788 178.100 177.300 0.020 0.000 1.195 713 P CA 0.144 63.259 63.100 0.024 0.000 0.768 713 P CB 0.871 32.582 31.700 0.019 0.000 0.838 714 A N 4.614 127.446 122.820 0.020 0.000 1.927 714 A HA -0.291 4.031 4.320 0.003 0.000 0.220 714 A C 2.087 179.679 177.584 0.013 0.000 1.185 714 A CA 1.984 54.031 52.037 0.017 0.000 0.639 714 A CB -1.127 17.882 19.000 0.016 0.000 0.820 714 A HN 0.594 nan 8.150 nan 0.000 0.451 715 K N -0.436 119.972 120.400 0.012 0.000 2.057 715 K HA -0.106 4.216 4.320 0.003 0.000 0.207 715 K C 1.791 178.397 176.600 0.010 0.000 1.049 715 K CA 1.706 57.999 56.287 0.010 0.000 0.931 715 K CB -0.280 32.226 32.500 0.009 0.000 0.714 715 K HN 0.266 nan 8.250 nan 0.000 0.440 716 V N 0.915 120.835 119.914 0.011 0.000 2.515 716 V HA -0.199 3.923 4.120 0.003 0.000 0.250 716 V C 2.296 178.396 176.094 0.010 0.000 1.058 716 V CA 1.324 63.631 62.300 0.010 0.000 1.064 716 V CB -0.047 31.783 31.823 0.012 0.000 0.675 716 V HN 0.162 nan 8.190 nan 0.000 0.461 717 V N 0.017 119.938 119.914 0.011 0.000 2.427 717 V HA -0.226 3.896 4.120 0.003 0.000 0.248 717 V C 2.553 178.651 176.094 0.008 0.000 1.051 717 V CA 1.953 64.258 62.300 0.010 0.000 1.048 717 V CB -0.769 31.061 31.823 0.012 0.000 0.666 717 V HN 0.488 nan 8.190 nan 0.000 0.456 718 R N -0.083 120.422 120.500 0.008 0.000 2.062 718 R HA -0.099 4.243 4.340 0.003 0.000 0.229 718 R C 2.307 178.610 176.300 0.005 0.000 1.128 718 R CA 1.555 57.659 56.100 0.006 0.000 0.960 718 R CB -0.216 30.088 30.300 0.006 0.000 0.855 718 R HN 0.595 nan 8.270 nan 0.000 0.432 719 E N -0.009 120.194 120.200 0.006 0.000 2.086 719 E HA -0.069 4.283 4.350 0.003 0.000 0.190 719 E C 1.992 178.595 176.600 0.005 0.000 0.975 719 E CA 0.944 57.347 56.400 0.005 0.000 0.813 719 E CB 0.267 29.970 29.700 0.006 0.000 0.768 719 E HN 0.057 nan 8.360 nan 0.000 0.457 720 V N 1.000 120.917 119.914 0.006 0.000 2.500 720 V HA -0.088 4.033 4.120 0.003 0.000 0.243 720 V C 1.977 178.074 176.094 0.006 0.000 1.039 720 V CA 1.055 63.359 62.300 0.006 0.000 1.053 720 V CB -0.109 31.719 31.823 0.008 0.000 0.695 720 V HN 0.211 nan 8.190 nan 0.000 0.463 721 L N -0.393 120.833 121.223 0.005 0.000 2.567 721 L HA 0.193 4.535 4.340 0.003 0.000 0.225 721 L C 0.730 177.600 176.870 0.001 0.000 1.119 721 L CA 0.023 54.865 54.840 0.004 0.000 0.871 721 L CB -0.119 41.942 42.059 0.004 0.000 1.036 721 L HN 0.221 nan 8.230 nan 0.000 0.459 722 K N 0.680 121.081 120.400 0.002 0.000 3.071 722 K HA -0.185 4.136 4.320 0.003 0.000 0.265 722 K C 0.150 176.750 176.600 0.000 0.000 1.060 722 K CA 1.025 57.312 56.287 0.001 0.000 0.767 722 K CB -2.301 30.198 32.500 -0.001 0.000 1.241 722 K HN 0.485 nan 8.250 nan 0.000 0.486 723 T N -1.790 112.765 114.554 0.002 0.000 2.637 723 T HA 0.559 4.911 4.350 0.003 0.000 0.303 723 T C -1.184 173.519 174.700 0.005 0.000 1.288 723 T CA 0.267 62.368 62.100 0.002 0.000 1.040 723 T CB 1.647 70.515 68.868 0.000 0.000 1.644 723 T HN 0.257 nan 8.240 nan 0.000 0.480 724 T N -1.015 113.543 114.554 0.006 0.000 2.924 724 T HA 0.497 4.849 4.350 0.003 0.000 0.291 724 T C 1.106 175.813 174.700 0.011 0.000 1.045 724 T CA -0.207 61.898 62.100 0.008 0.000 1.015 724 T CB 1.114 69.987 68.868 0.008 0.000 1.103 724 T HN 0.470 nan 8.240 nan 0.000 0.496 725 T N 0.466 115.029 114.554 0.015 0.000 2.746 725 T HA -0.105 4.247 4.350 0.003 0.000 0.267 725 T C 1.668 176.380 174.700 0.020 0.000 1.039 725 T CA 1.824 63.936 62.100 0.020 0.000 1.142 725 T CB -0.391 68.493 68.868 0.026 0.000 0.866 725 T HN 0.843 nan 8.240 nan 0.000 0.444 726 E N 0.669 120.879 120.200 0.017 0.000 2.085 726 E HA -0.146 4.206 4.350 0.003 0.000 0.194 726 E C 2.372 178.980 176.600 0.013 0.000 0.994 726 E CA 1.085 57.494 56.400 0.015 0.000 0.801 726 E CB -0.196 29.512 29.700 0.012 0.000 0.743 726 E HN 0.480 nan 8.360 nan 0.000 0.453 727 A N 0.833 123.660 122.820 0.010 0.000 1.898 727 A HA -0.174 4.148 4.320 0.003 0.000 0.216 727 A C 2.177 179.766 177.584 0.008 0.000 1.181 727 A CA 1.435 53.477 52.037 0.007 0.000 0.620 727 A CB -0.376 18.627 19.000 0.004 0.000 0.819 727 A HN 0.266 nan 8.150 nan 0.000 0.442 728 M N -0.410 119.196 119.600 0.010 0.000 2.065 728 M HA -0.109 4.373 4.480 0.003 0.000 0.259 728 M C 2.233 178.542 176.300 0.016 0.000 1.069 728 M CA 1.492 56.798 55.300 0.010 0.000 1.110 728 M CB -1.175 31.432 32.600 0.011 0.000 1.328 728 M HN 0.425 nan 8.290 nan 0.000 0.405 729 I N -0.225 120.357 120.570 0.021 0.000 2.208 729 I HA -0.283 3.889 4.170 0.003 0.000 0.245 729 I C 2.377 178.508 176.117 0.023 0.000 1.097 729 I CA 1.278 62.594 61.300 0.027 0.000 1.363 729 I CB -0.402 37.617 38.000 0.031 0.000 1.051 729 I HN 0.260 nan 8.210 nan 0.000 0.413 730 E N 0.500 120.711 120.200 0.018 0.000 2.110 730 E HA -0.148 4.204 4.350 0.003 0.000 0.193 730 E C 2.157 178.765 176.600 0.014 0.000 0.988 730 E CA 1.009 57.418 56.400 0.015 0.000 0.804 730 E CB -0.086 29.620 29.700 0.011 0.000 0.745 730 E HN 0.236 nan 8.360 nan 0.000 0.458 731 V N 0.707 120.628 119.914 0.011 0.000 2.379 731 V HA -0.214 3.908 4.120 0.003 0.000 0.245 731 V C 2.117 178.220 176.094 0.015 0.000 1.044 731 V CA 1.863 64.168 62.300 0.008 0.000 1.036 731 V CB -0.636 31.188 31.823 0.001 0.000 0.664 731 V HN 0.320 nan 8.190 nan 0.000 0.453 732 N N 0.239 118.951 118.700 0.021 0.000 2.069 732 N HA -0.144 4.597 4.740 0.003 0.000 0.191 732 N C 1.659 177.193 175.510 0.040 0.000 1.031 732 N CA 1.715 54.784 53.050 0.031 0.000 0.852 732 N CB -0.207 38.300 38.487 0.033 0.000 1.018 732 N HN 0.459 nan 8.380 nan 0.000 0.423 733 I N 0.279 120.870 120.570 0.036 0.000 2.179 733 I HA -0.227 3.945 4.170 0.003 0.000 0.242 733 I C 1.452 177.592 176.117 0.038 0.000 1.088 733 I CA 0.941 62.264 61.300 0.038 0.000 1.357 733 I CB -0.305 37.713 38.000 0.030 0.000 1.051 733 I HN 0.268 nan 8.210 nan 0.000 0.409 734 N N 0.510 119.227 118.700 0.028 0.000 2.494 734 N HA -0.121 4.621 4.740 0.003 0.000 0.182 734 N C 1.621 177.145 175.510 0.022 0.000 1.076 734 N CA 0.749 53.813 53.050 0.024 0.000 0.908 734 N CB 0.232 38.728 38.487 0.015 0.000 0.967 734 N HN 0.476 nan 8.380 nan 0.000 0.449 735 K N 0.791 121.205 120.400 0.024 0.000 2.214 735 K HA 0.117 4.439 4.320 0.003 0.000 0.210 735 K C 1.091 177.709 176.600 0.031 0.000 1.036 735 K CA 0.173 56.470 56.287 0.016 0.000 0.958 735 K CB 0.194 32.697 32.500 0.005 0.000 0.973 735 K HN -0.154 nan 8.250 nan 0.000 0.466 736 N N 1.010 119.741 118.700 0.052 0.000 2.396 736 N HA -0.032 4.710 4.740 0.003 0.000 0.180 736 N C 1.664 177.287 175.510 0.188 0.000 1.028 736 N CA 0.847 53.952 53.050 0.093 0.000 0.893 736 N CB 0.145 38.688 38.487 0.094 0.000 0.967 736 N HN 0.252 nan 8.380 nan 0.000 0.440 737 L N -0.999 120.315 121.223 0.150 0.000 2.546 737 L HA 0.143 4.485 4.340 0.003 0.000 0.182 737 L C 1.996 178.963 176.870 0.162 0.000 1.167 737 L CA 0.256 55.207 54.840 0.185 0.000 0.845 737 L CB -0.567 41.543 42.059 0.084 0.000 1.134 737 L HN -0.164 nan 8.230 nan 0.000 0.500 738 V N 0.650 120.617 119.914 0.088 0.000 2.358 738 V HA -0.140 3.982 4.120 0.003 0.000 0.246 738 V C 2.593 178.717 176.094 0.050 0.000 1.047 738 V CA 2.050 64.388 62.300 0.064 0.000 1.035 738 V CB -1.291 30.555 31.823 0.038 0.000 0.658 738 V HN 0.581 nan 8.190 nan 0.000 0.452 739 G N -0.433 108.388 108.800 0.034 0.000 2.421 739 G HA2 -0.232 3.730 3.960 0.003 0.000 0.216 739 G HA3 -0.232 3.730 3.960 0.003 0.000 0.216 739 G C 1.848 176.737 174.900 -0.018 0.000 1.171 739 G CA 1.174 46.277 45.100 0.004 0.000 0.775 739 G HN 0.502 nan 8.290 nan 0.000 0.543 740 S N 1.000 116.685 115.700 -0.025 0.000 2.382 740 S HA -0.005 4.467 4.470 0.003 0.000 0.228 740 S C 2.755 177.300 174.600 -0.091 0.000 1.027 740 S CA 1.174 59.286 58.200 -0.146 0.000 0.991 740 S CB -0.322 62.674 63.200 -0.340 0.000 0.823 740 S HN 0.593 nan 8.310 nan 0.000 0.469 741 A N 1.821 124.688 122.820 0.079 0.000 1.873 741 A HA -0.062 4.260 4.320 0.003 0.000 0.215 741 A C 2.068 179.667 177.584 0.026 0.000 1.186 741 A CA 1.383 53.483 52.037 0.105 0.000 0.616 741 A CB -0.512 18.569 19.000 0.135 0.000 0.823 741 A HN 0.358 nan 8.150 nan 0.000 0.442 742 M N -0.209 119.399 119.600 0.013 0.000 2.213 742 M HA -0.050 4.432 4.480 0.003 0.000 0.263 742 M C 2.221 178.507 176.300 -0.023 0.000 1.062 742 M CA 1.295 56.594 55.300 -0.003 0.000 1.105 742 M CB -1.555 31.043 32.600 -0.003 0.000 1.385 742 M HN 0.470 nan 8.290 nan 0.000 0.417 743 A N -0.598 122.195 122.820 -0.045 0.000 2.235 743 A HA 0.394 4.716 4.320 0.003 0.000 0.208 743 A C 1.534 179.073 177.584 -0.075 0.000 1.172 743 A CA 0.820 52.819 52.037 -0.064 0.000 0.786 743 A CB -0.861 18.087 19.000 -0.088 0.000 0.804 743 A HN 0.649 nan 8.150 nan 0.000 0.479 744 G N -0.211 108.548 108.800 -0.068 0.000 2.256 744 G HA2 -0.176 3.786 3.960 0.003 0.000 0.272 744 G HA3 -0.176 3.786 3.960 0.003 0.000 0.272 744 G C 0.192 175.019 174.900 -0.121 0.000 1.076 744 G CA 0.550 45.609 45.100 -0.067 0.000 0.882 744 G HN 1.036 nan 8.290 nan 0.000 0.497 745 S N -0.560 115.019 115.700 -0.201 0.000 2.562 745 S HA 0.720 5.192 4.470 0.003 0.000 0.275 745 S C 0.483 174.870 174.600 -0.355 0.000 1.281 745 S CA -0.778 57.218 58.200 -0.341 0.000 1.045 745 S CB 0.381 63.240 63.200 -0.567 0.000 0.962 745 S HN 0.397 nan 8.310 nan 0.000 0.503 746 I N 4.216 124.571 120.570 -0.358 0.000 2.390 746 I HA 0.384 4.556 4.170 0.003 0.000 0.283 746 I C 1.267 176.985 176.117 -0.664 0.000 1.016 746 I CA 0.156 61.230 61.300 -0.378 0.000 1.151 746 I CB 0.227 38.090 38.000 -0.227 0.000 1.293 746 I HN 1.028 nan 8.210 nan 0.000 0.458 747 G N 4.898 113.021 108.800 -1.129 0.000 2.176 747 G HA2 -0.216 3.746 3.960 0.003 0.000 0.253 747 G HA3 -0.216 3.746 3.960 0.003 0.000 0.253 747 G C 0.813 175.250 174.900 -0.770 0.000 0.979 747 G CA 0.049 44.242 45.100 -1.511 0.000 0.641 747 G HN 0.911 nan 8.290 nan 0.000 0.530 748 G N -0.158 108.192 108.800 -0.750 0.000 4.294 748 G HA2 0.486 4.448 3.960 0.003 0.000 0.301 748 G HA3 0.486 4.448 3.960 0.003 0.000 0.301 748 G C 0.081 174.659 174.900 -0.538 0.000 1.321 748 G CA -0.473 44.323 45.100 -0.507 0.000 1.190 748 G HN 0.404 nan 8.290 nan 0.000 0.600 749 Y N 1.600 121.811 120.300 -0.148 0.000 2.903 749 Y HA 0.243 4.794 4.550 0.001 0.000 0.387 749 Y C 0.729 176.631 175.900 0.004 0.000 1.189 749 Y CA -0.835 57.237 58.100 -0.047 0.000 1.856 749 Y CB -0.377 38.085 38.460 0.002 0.000 1.917 749 Y HN 0.576 nan 8.280 nan 0.000 0.448 750 N N -1.862 116.869 118.700 0.052 0.000 2.934 750 N HA 0.654 5.396 4.740 0.003 0.000 0.253 750 N C 0.054 175.586 175.510 0.038 0.000 1.466 750 N CA -0.525 52.563 53.050 0.064 0.000 0.858 750 N CB 0.784 39.310 38.487 0.064 0.000 1.459 750 N HN -0.052 nan 8.380 nan 0.000 0.532 751 A N -0.532 122.332 122.820 0.073 0.000 1.871 751 A HA 0.107 4.429 4.320 0.003 0.000 0.211 751 A C 0.763 178.433 177.584 0.143 0.000 1.207 751 A CA 1.539 53.617 52.037 0.067 0.000 0.620 751 A CB -0.904 18.119 19.000 0.038 0.000 0.860 751 A HN 0.989 nan 8.150 nan 0.000 0.450 752 H N -4.918 114.134 119.070 -0.030 0.000 3.407 752 H HA 0.627 5.184 4.556 0.003 0.000 0.222 752 H C 0.770 176.074 175.328 -0.040 0.000 1.357 752 H CA 0.115 56.141 56.048 -0.037 0.000 1.145 752 H CB -0.227 29.515 29.762 -0.032 0.000 2.622 752 H HN 0.230 nan 8.280 nan 0.000 0.556 753 A N 1.306 124.081 122.820 -0.075 0.000 1.948 753 A HA -0.144 4.178 4.320 0.003 0.000 0.220 753 A C 2.585 180.062 177.584 -0.177 0.000 1.177 753 A CA 2.037 53.987 52.037 -0.145 0.000 0.636 753 A CB -0.925 18.036 19.000 -0.065 0.000 0.815 753 A HN 0.765 nan 8.150 nan 0.000 0.449 754 A N 0.050 122.791 122.820 -0.131 0.000 1.978 754 A HA -0.239 4.082 4.320 0.003 0.000 0.220 754 A C 1.945 179.438 177.584 -0.152 0.000 1.170 754 A CA 1.919 53.873 52.037 -0.139 0.000 0.636 754 A CB -0.654 18.290 19.000 -0.094 0.000 0.810 754 A HN 0.557 nan 8.150 nan 0.000 0.448 755 N N -0.200 118.406 118.700 -0.156 0.000 2.104 755 N HA -0.129 4.613 4.740 0.003 0.000 0.190 755 N C 1.452 176.862 175.510 -0.167 0.000 1.024 755 N CA 1.611 54.578 53.050 -0.139 0.000 0.853 755 N CB -0.392 38.023 38.487 -0.120 0.000 1.008 755 N HN 0.439 nan 8.380 nan 0.000 0.424 756 I N 0.123 120.548 120.570 -0.243 0.000 2.333 756 I HA -0.122 4.050 4.170 0.003 0.000 0.246 756 I C 2.211 178.240 176.117 -0.147 0.000 1.106 756 I CA 0.472 61.665 61.300 -0.179 0.000 1.411 756 I CB -0.566 37.316 38.000 -0.195 0.000 1.082 756 I HN -0.134 nan 8.210 nan 0.000 0.420 757 V N 0.245 120.033 119.914 -0.209 0.000 2.287 757 V HA -0.332 3.790 4.120 0.003 0.000 0.248 757 V C 2.473 178.355 176.094 -0.353 0.000 1.053 757 V CA 2.517 64.615 62.300 -0.337 0.000 1.027 757 V CB -1.124 30.418 31.823 -0.469 0.000 0.646 757 V HN 0.455 nan 8.190 nan 0.000 0.447 758 T N 0.203 114.613 114.554 -0.239 0.000 2.746 758 T HA -0.148 4.204 4.350 0.003 0.000 0.267 758 T C 2.046 176.739 174.700 -0.012 0.000 1.039 758 T CA 1.613 63.640 62.100 -0.122 0.000 1.142 758 T CB -0.429 68.387 68.868 -0.086 0.000 0.866 758 T HN 0.578 nan 8.240 nan 0.000 0.444 759 A N 1.012 123.818 122.820 -0.024 0.000 1.902 759 A HA -0.000 4.321 4.320 0.003 0.000 0.217 759 A C 2.277 179.888 177.584 0.045 0.000 1.181 759 A CA 1.183 53.226 52.037 0.009 0.000 0.623 759 A CB -0.701 18.294 19.000 -0.009 0.000 0.818 759 A HN 0.533 nan 8.150 nan 0.000 0.443 760 I N -2.076 118.532 120.570 0.062 0.000 2.353 760 I HA -0.196 3.976 4.170 0.003 0.000 0.248 760 I C 2.315 178.547 176.117 0.191 0.000 1.119 760 I CA 0.981 62.345 61.300 0.107 0.000 1.417 760 I CB -0.411 37.654 38.000 0.109 0.000 1.078 760 I HN 0.304 nan 8.210 nan 0.000 0.421 761 Y N 1.054 121.339 120.300 -0.025 0.000 2.128 761 Y HA -0.213 4.339 4.550 0.003 0.000 0.284 761 Y C 2.464 178.357 175.900 -0.011 0.000 1.154 761 Y CA 1.159 59.248 58.100 -0.019 0.000 1.149 761 Y CB -0.726 37.724 38.460 -0.017 0.000 0.976 761 Y HN 0.094 nan 8.280 nan 0.000 0.505 762 I N -0.780 119.881 120.570 0.152 0.000 2.252 762 I HA -0.301 3.871 4.170 0.003 0.000 0.245 762 I C 2.538 178.684 176.117 0.049 0.000 1.102 762 I CA 1.175 62.524 61.300 0.080 0.000 1.385 762 I CB -0.606 37.432 38.000 0.064 0.000 1.064 762 I HN 0.124 nan 8.210 nan 0.000 0.414 763 A N -0.353 122.496 122.820 0.048 0.000 1.933 763 A HA -0.207 4.115 4.320 0.003 0.000 0.218 763 A C 2.065 179.656 177.584 0.012 0.000 1.175 763 A CA 1.582 53.637 52.037 0.029 0.000 0.628 763 A CB -0.924 18.093 19.000 0.030 0.000 0.814 763 A HN 0.582 nan 8.150 nan 0.000 0.444 764 C N -0.830 118.472 119.300 0.003 0.000 2.614 764 C HA 0.504 4.966 4.460 0.003 0.000 0.299 764 C C 1.760 176.716 174.990 -0.056 0.000 1.293 764 C CA -0.198 58.801 59.018 -0.031 0.000 1.713 764 C CB -1.195 26.515 27.740 -0.050 0.000 1.890 764 C HN 1.056 nan 8.230 nan 0.000 0.602 765 G N 1.288 110.066 108.800 -0.037 0.000 2.179 765 G HA2 -0.195 3.767 3.960 0.003 0.000 0.257 765 G HA3 -0.195 3.767 3.960 0.003 0.000 0.257 765 G C 0.043 174.892 174.900 -0.084 0.000 1.010 765 G CA 0.111 45.185 45.100 -0.043 0.000 0.736 765 G HN 0.523 nan 8.290 nan 0.000 0.513 766 Q N 0.014 119.729 119.800 -0.141 0.000 2.316 766 Q HA 0.353 4.695 4.340 0.003 0.000 0.215 766 Q C 0.010 175.951 176.000 -0.098 0.000 1.020 766 Q CA -0.546 55.103 55.803 -0.257 0.000 0.970 766 Q CB 0.534 28.828 28.738 -0.741 0.000 1.187 766 Q HN 0.329 nan 8.270 nan 0.000 0.546 767 D N 0.082 120.439 120.400 -0.072 0.000 2.393 767 D HA 0.225 4.867 4.640 0.003 0.000 0.232 767 D C 0.363 176.755 176.300 0.154 0.000 1.192 767 D CA -0.075 53.946 54.000 0.035 0.000 0.882 767 D CB 0.864 41.681 40.800 0.029 0.000 1.038 767 D HN 0.517 nan 8.370 nan 0.000 0.499 768 A N 3.898 126.807 122.820 0.148 0.000 2.019 768 A HA -0.077 4.245 4.320 0.003 0.000 0.219 768 A C 2.071 179.723 177.584 0.113 0.000 1.164 768 A CA 1.581 53.724 52.037 0.176 0.000 0.644 768 A CB -0.271 18.793 19.000 0.108 0.000 0.805 768 A HN 0.623 nan 8.150 nan 0.000 0.449 769 A N -0.777 122.094 122.820 0.085 0.000 2.070 769 A HA -0.166 4.156 4.320 0.003 0.000 0.220 769 A C 1.919 179.541 177.584 0.063 0.000 1.159 769 A CA 1.377 53.447 52.037 0.055 0.000 0.656 769 A CB -0.434 18.593 19.000 0.044 0.000 0.800 769 A HN 0.652 nan 8.150 nan 0.000 0.453 770 Q N 0.229 120.096 119.800 0.112 0.000 2.515 770 Q HA -0.116 4.226 4.340 0.003 0.000 0.212 770 Q C 1.256 177.300 176.000 0.073 0.000 0.970 770 Q CA 0.653 56.531 55.803 0.125 0.000 0.941 770 Q CB -0.138 28.712 28.738 0.185 0.000 0.998 770 Q HN 0.901 nan 8.270 nan 0.000 0.518 771 N N -0.627 118.066 118.700 -0.011 0.000 2.453 771 N HA -0.120 4.622 4.740 0.003 0.000 0.183 771 N C 1.381 176.842 175.510 -0.082 0.000 1.041 771 N CA 0.734 53.694 53.050 -0.151 0.000 0.900 771 N CB -0.552 37.819 38.487 -0.194 0.000 0.961 771 N HN 0.012 nan 8.380 nan 0.000 0.443 772 V N 0.648 120.543 119.914 -0.031 0.000 2.231 772 V HA -0.174 3.947 4.120 0.003 0.000 0.248 772 V C 2.443 178.526 176.094 -0.019 0.000 1.054 772 V CA 2.341 64.626 62.300 -0.025 0.000 1.015 772 V CB -1.181 30.638 31.823 -0.007 0.000 0.638 772 V HN 0.600 nan 8.190 nan 0.000 0.444 773 G N -2.013 106.792 108.800 0.008 0.000 2.595 773 G HA2 -0.093 3.869 3.960 0.003 0.000 0.213 773 G HA3 -0.093 3.869 3.960 0.003 0.000 0.213 773 G C 1.733 176.655 174.900 0.037 0.000 1.141 773 G CA 0.738 45.856 45.100 0.029 0.000 0.806 773 G HN 0.471 nan 8.290 nan 0.000 0.530 774 S N 1.111 116.821 115.700 0.017 0.000 2.419 774 S HA -0.075 4.396 4.470 0.003 0.000 0.233 774 S C 2.487 177.063 174.600 -0.040 0.000 1.016 774 S CA 1.185 59.389 58.200 0.006 0.000 0.974 774 S CB -0.083 63.112 63.200 -0.009 0.000 0.786 774 S HN 0.318 nan 8.310 nan 0.000 0.492 775 S N 1.732 117.389 115.700 -0.072 0.000 2.561 775 S HA 0.104 4.576 4.470 0.003 0.000 0.225 775 S C 0.485 175.084 174.600 -0.001 0.000 0.977 775 S CA -0.098 58.059 58.200 -0.072 0.000 0.926 775 S CB -0.237 62.903 63.200 -0.101 0.000 0.769 775 S HN 0.450 nan 8.310 nan 0.000 0.533 776 N N 1.666 120.400 118.700 0.058 0.000 2.357 776 N HA 0.108 4.849 4.740 0.003 0.000 0.257 776 N C -0.472 175.199 175.510 0.268 0.000 1.250 776 N CA 0.396 53.541 53.050 0.158 0.000 0.862 776 N CB 0.428 39.125 38.487 0.350 0.000 1.066 776 N HN 0.281 nan 8.380 nan 0.000 0.468 777 C N 3.497 122.976 119.300 0.300 0.000 3.199 777 C HA 0.512 4.973 4.460 0.003 0.000 0.392 777 C C -1.003 174.202 174.990 0.359 0.000 1.050 777 C CA -0.998 58.205 59.018 0.309 0.000 1.222 777 C CB 0.309 28.128 27.740 0.133 0.000 1.595 777 C HN 0.767 nan 8.230 nan 0.000 0.560 778 I N 5.164 125.973 120.570 0.397 0.000 2.382 778 I HA 0.512 4.684 4.170 0.003 0.000 0.286 778 I C -0.080 176.144 176.117 0.178 0.000 1.002 778 I CA 0.352 61.859 61.300 0.346 0.000 1.135 778 I CB 1.643 39.878 38.000 0.391 0.000 1.288 778 I HN 0.775 nan 8.210 nan 0.000 0.448 779 T N 8.338 122.979 114.554 0.145 0.000 2.744 779 T HA 0.525 4.877 4.350 0.003 0.000 0.291 779 T C -0.294 174.448 174.700 0.069 0.000 0.957 779 T CA -0.299 61.850 62.100 0.082 0.000 1.002 779 T CB 0.662 69.572 68.868 0.070 0.000 0.919 779 T HN 0.364 nan 8.240 nan 0.000 0.468 780 L N 3.922 125.170 121.223 0.041 0.000 2.362 780 L HA 0.671 5.013 4.340 0.003 0.000 0.271 780 L C -0.362 176.527 176.870 0.031 0.000 1.002 780 L CA -0.816 54.055 54.840 0.052 0.000 0.818 780 L CB 1.976 44.082 42.059 0.078 0.000 1.298 780 L HN 0.440 nan 8.230 nan 0.000 0.420 781 M N 3.110 122.745 119.600 0.058 0.000 2.457 781 M HA 0.484 4.965 4.480 0.003 0.000 0.300 781 M C -1.091 175.278 176.300 0.115 0.000 1.141 781 M CA -0.436 54.902 55.300 0.063 0.000 0.901 781 M CB 2.950 35.570 32.600 0.033 0.000 1.687 781 M HN 0.646 nan 8.290 nan 0.000 0.449 782 E N 1.431 121.733 120.200 0.169 0.000 2.407 782 E HA 0.742 5.094 4.350 0.003 0.000 0.279 782 E C -1.591 175.086 176.600 0.129 0.000 1.012 782 E CA -1.226 55.258 56.400 0.141 0.000 0.800 782 E CB 1.513 31.291 29.700 0.131 0.000 1.276 782 E HN 0.689 nan 8.360 nan 0.000 0.452 783 A N 1.327 124.191 122.820 0.073 0.000 2.477 783 A HA 0.478 4.799 4.320 0.003 0.000 0.246 783 A C -0.049 177.565 177.584 0.049 0.000 1.078 783 A CA 0.282 52.352 52.037 0.055 0.000 0.770 783 A CB 0.718 19.737 19.000 0.032 0.000 1.011 783 A HN 0.480 nan 8.150 nan 0.000 0.494 784 S N 0.488 116.221 115.700 0.055 0.000 2.697 784 S HA 0.848 5.320 4.470 0.003 0.000 0.289 784 S C 0.031 174.647 174.600 0.027 0.000 1.149 784 S CA 0.661 58.883 58.200 0.037 0.000 0.850 784 S CB 1.264 64.513 63.200 0.083 0.000 1.151 784 S HN 2.735 nan 8.310 nan 0.000 0.491 785 G N 2.247 111.056 108.800 0.015 0.000 2.757 785 G HA2 -0.109 3.853 3.960 0.003 0.000 0.638 785 G HA3 -0.109 3.853 3.960 0.003 0.000 0.638 785 G C -2.441 172.462 174.900 0.005 0.000 1.344 785 G CA -0.225 44.882 45.100 0.013 0.000 0.855 785 G HN 0.583 nan 8.290 nan 0.000 0.537 786 P HA -0.001 nan 4.420 nan 0.000 0.215 786 P C 2.086 179.388 177.300 0.003 0.000 1.157 786 P CA 2.772 65.874 63.100 0.002 0.000 0.863 786 P CB -0.092 31.610 31.700 0.003 0.000 0.787 787 T N -5.132 109.426 114.554 0.006 0.000 3.129 787 T HA 0.057 4.409 4.350 0.003 0.000 0.251 787 T C 0.838 175.543 174.700 0.008 0.000 1.117 787 T CA 0.025 62.129 62.100 0.007 0.000 1.034 787 T CB -1.102 67.771 68.868 0.008 0.000 0.968 787 T HN 0.155 nan 8.240 nan 0.000 0.526 788 N N 0.972 119.677 118.700 0.009 0.000 2.754 788 N HA -0.187 4.555 4.740 0.003 0.000 0.248 788 N C 0.062 175.583 175.510 0.018 0.000 1.093 788 N CA 0.792 53.850 53.050 0.012 0.000 0.699 788 N CB -0.581 37.910 38.487 0.008 0.000 1.016 788 N HN 0.678 nan 8.380 nan 0.000 0.552 789 E N -0.578 119.633 120.200 0.019 0.000 2.511 789 E HA 0.070 4.421 4.350 0.003 0.000 0.209 789 E C -0.687 175.928 176.600 0.026 0.000 0.986 789 E CA -0.205 56.207 56.400 0.020 0.000 0.974 789 E CB 0.428 30.137 29.700 0.015 0.000 1.030 789 E HN 0.303 nan 8.360 nan 0.000 0.490 790 D N 1.079 121.499 120.400 0.033 0.000 2.264 790 D HA 0.143 4.785 4.640 0.003 0.000 0.249 790 D C -0.464 175.872 176.300 0.060 0.000 1.070 790 D CA -0.437 53.588 54.000 0.042 0.000 0.912 790 D CB 1.841 42.668 40.800 0.045 0.000 1.193 790 D HN -0.039 nan 8.370 nan 0.000 0.427 791 L N 3.180 124.437 121.223 0.058 0.000 2.261 791 L HA 0.196 4.538 4.340 0.003 0.000 0.289 791 L C -1.111 175.815 176.870 0.094 0.000 1.059 791 L CA -0.565 54.315 54.840 0.066 0.000 0.816 791 L CB 0.139 42.217 42.059 0.032 0.000 1.191 791 L HN 0.239 nan 8.230 nan 0.000 0.431 792 Y N 6.243 126.549 120.300 0.011 0.000 2.316 792 Y HA 0.584 5.135 4.550 0.002 0.000 0.331 792 Y C -0.700 175.208 175.900 0.014 0.000 1.083 792 Y CA -0.512 57.595 58.100 0.011 0.000 1.206 792 Y CB 0.926 39.391 38.460 0.008 0.000 1.195 792 Y HN 0.649 nan 8.280 nan 0.000 0.497 793 I N 5.889 126.024 120.570 -0.725 0.000 2.686 793 I HA 0.590 4.762 4.170 0.003 0.000 0.295 793 I C -1.466 174.240 176.117 -0.685 0.000 1.114 793 I CA -0.376 60.605 61.300 -0.531 0.000 1.038 793 I CB 1.751 39.619 38.000 -0.221 0.000 1.238 793 I HN 0.785 nan 8.210 nan 0.000 0.420 794 S N 5.674 121.137 115.700 -0.394 0.000 2.564 794 S HA 0.715 5.187 4.470 0.003 0.000 0.274 794 S C -1.355 173.200 174.600 -0.075 0.000 1.124 794 S CA -0.652 57.415 58.200 -0.221 0.000 0.869 794 S CB 1.645 64.775 63.200 -0.116 0.000 1.105 794 S HN 0.693 nan 8.310 nan 0.000 0.472 795 C N 2.065 121.341 119.300 -0.040 0.000 2.431 795 C HA 0.825 5.287 4.460 0.003 0.000 0.321 795 C C -0.247 174.750 174.990 0.011 0.000 1.202 795 C CA -0.336 58.684 59.018 0.003 0.000 1.398 795 C CB 1.249 28.988 27.740 -0.001 0.000 2.047 795 C HN 0.975 nan 8.230 nan 0.000 0.465 796 T N 4.880 119.454 114.554 0.034 0.000 2.809 796 T HA 0.554 4.905 4.350 0.003 0.000 0.284 796 T C -0.446 174.275 174.700 0.035 0.000 0.992 796 T CA -0.250 61.855 62.100 0.008 0.000 0.957 796 T CB 0.802 69.655 68.868 -0.024 0.000 0.942 796 T HN 0.566 nan 8.240 nan 0.000 0.439 797 M N 5.255 124.862 119.600 0.013 0.000 2.022 797 M HA 0.274 4.756 4.480 0.003 0.000 0.298 797 M C -1.912 174.387 176.300 -0.001 0.000 0.909 797 M CA -2.115 53.212 55.300 0.044 0.000 0.914 797 M CB 2.528 35.154 32.600 0.042 0.000 1.486 797 M HN 0.262 nan 8.290 nan 0.000 0.415 798 P HA -0.014 nan 4.420 nan 0.000 0.241 798 P C 0.091 177.382 177.300 -0.016 0.000 1.191 798 P CA 0.729 63.778 63.100 -0.084 0.000 0.771 798 P CB 0.237 31.794 31.700 -0.239 0.000 0.929 799 S N -0.922 114.804 115.700 0.043 0.000 2.539 799 S HA 0.358 4.829 4.470 0.003 0.000 0.185 799 S C -0.211 174.430 174.600 0.068 0.000 1.181 799 S CA -0.673 57.559 58.200 0.054 0.000 1.216 799 S CB -1.121 62.125 63.200 0.077 0.000 1.476 799 S HN -0.086 nan 8.310 nan 0.000 0.395 800 I N 2.237 122.845 120.570 0.063 0.000 2.363 800 I HA 0.218 4.390 4.170 0.003 0.000 0.292 800 I C 0.063 176.243 176.117 0.105 0.000 1.075 800 I CA -0.086 61.274 61.300 0.099 0.000 1.333 800 I CB 0.571 38.622 38.000 0.085 0.000 1.415 800 I HN 0.421 nan 8.210 nan 0.000 0.502 801 E N 7.359 127.647 120.200 0.148 0.000 2.089 801 E HA 0.599 4.950 4.350 0.003 0.000 0.284 801 E C -0.678 175.958 176.600 0.059 0.000 1.023 801 E CA -0.095 56.365 56.400 0.099 0.000 0.819 801 E CB 1.644 31.408 29.700 0.106 0.000 1.076 801 E HN 0.473 nan 8.360 nan 0.000 0.396 802 I N 1.549 122.104 120.570 -0.025 0.000 3.093 802 I HA 0.707 4.879 4.170 0.003 0.000 0.308 802 I C -0.847 175.199 176.117 -0.117 0.000 1.303 802 I CA -0.565 60.653 61.300 -0.138 0.000 0.975 802 I CB 2.229 40.166 38.000 -0.105 0.000 1.286 802 I HN 0.582 nan 8.210 nan 0.000 0.459 803 G N 0.511 109.219 108.800 -0.155 0.000 2.673 803 G HA2 0.449 4.410 3.960 0.003 0.000 0.292 803 G HA3 0.449 4.410 3.960 0.003 0.000 0.292 803 G C -0.458 174.369 174.900 -0.121 0.000 1.450 803 G CA 0.238 45.266 45.100 -0.119 0.000 0.837 803 G HN 0.605 nan 8.290 nan 0.000 0.505 804 T N -2.639 111.854 114.554 -0.102 0.000 3.091 804 T HA 0.487 4.839 4.350 0.003 0.000 0.277 804 T C 0.012 174.667 174.700 -0.076 0.000 0.996 804 T CA -0.053 61.995 62.100 -0.087 0.000 0.897 804 T CB 0.404 69.227 68.868 -0.075 0.000 1.109 804 T HN 0.599 nan 8.240 nan 0.000 0.534 805 V N 0.873 120.739 119.914 -0.081 0.000 2.841 805 V HA 0.811 4.933 4.120 0.003 0.000 0.310 805 V C 0.592 176.651 176.094 -0.057 0.000 1.090 805 V CA 0.136 62.396 62.300 -0.066 0.000 0.930 805 V CB 1.061 32.836 31.823 -0.080 0.000 1.014 805 V HN 0.913 nan 8.190 nan 0.000 0.425 806 G N 2.788 111.564 108.800 -0.040 0.000 2.746 806 G HA2 0.437 4.399 3.960 0.003 0.000 0.685 806 G HA3 0.437 4.399 3.960 0.003 0.000 0.685 806 G C 0.515 175.396 174.900 -0.032 0.000 1.350 806 G CA -0.151 44.931 45.100 -0.030 0.000 0.837 806 G HN 2.364 nan 8.290 nan 0.000 0.564 807 G N -0.288 108.499 108.800 -0.021 0.000 2.596 807 G HA2 0.155 4.117 3.960 0.003 0.000 0.295 807 G HA3 0.155 4.117 3.960 0.003 0.000 0.295 807 G C 1.961 176.851 174.900 -0.016 0.000 1.240 807 G CA 2.006 47.096 45.100 -0.018 0.000 0.985 807 G HN 2.527 nan 8.290 nan 0.000 0.555 808 G N -0.600 108.188 108.800 -0.019 0.000 2.559 808 G HA2 0.162 4.124 3.960 0.003 0.000 0.216 808 G HA3 0.162 4.124 3.960 0.003 0.000 0.216 808 G C 1.848 176.734 174.900 -0.023 0.000 1.126 808 G CA 2.268 47.361 45.100 -0.012 0.000 0.778 808 G HN 1.933 nan 8.290 nan 0.000 0.543 809 T N -1.753 112.778 114.554 -0.038 0.000 3.113 809 T HA -0.004 4.348 4.350 0.003 0.000 0.263 809 T C 1.859 176.538 174.700 -0.034 0.000 1.143 809 T CA 0.827 62.902 62.100 -0.043 0.000 1.090 809 T CB -0.196 68.638 68.868 -0.057 0.000 0.922 809 T HN 0.106 nan 8.240 nan 0.000 0.521 810 N N 0.945 119.629 118.700 -0.027 0.000 2.463 810 N HA 0.209 4.951 4.740 0.003 0.000 0.181 810 N C 0.318 175.810 175.510 -0.030 0.000 1.078 810 N CA 0.201 53.236 53.050 -0.025 0.000 0.902 810 N CB -0.197 38.280 38.487 -0.017 0.000 0.970 810 N HN 0.519 nan 8.380 nan 0.000 0.451 811 L N 0.834 122.041 121.223 -0.026 0.000 2.371 811 L HA 0.208 4.549 4.340 0.003 0.000 0.272 811 L C 1.721 178.561 176.870 -0.050 0.000 1.124 811 L CA -0.439 54.379 54.840 -0.037 0.000 0.816 811 L CB 1.081 43.141 42.059 0.001 0.000 1.129 811 L HN -0.080 nan 8.230 nan 0.000 0.448 812 L N 2.318 123.490 121.223 -0.084 0.000 2.017 812 L HA -0.126 4.216 4.340 0.003 0.000 0.208 812 L C -0.391 176.443 176.870 -0.061 0.000 1.073 812 L CA 1.470 56.262 54.840 -0.080 0.000 0.745 812 L CB -1.481 40.511 42.059 -0.112 0.000 0.894 812 L HN 0.590 nan 8.230 nan 0.000 0.432 813 P HA -0.180 nan 4.420 nan 0.000 0.216 813 P C 1.390 178.679 177.300 -0.019 0.000 1.153 813 P CA 1.095 64.174 63.100 -0.034 0.000 0.848 813 P CB -0.074 31.614 31.700 -0.020 0.000 0.787 814 Q N -0.283 119.508 119.800 -0.015 0.000 2.230 814 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 814 Q C 1.982 177.969 176.000 -0.021 0.000 0.963 814 Q CA 1.259 57.054 55.803 -0.014 0.000 0.866 814 Q CB -1.119 27.611 28.738 -0.012 0.000 0.931 814 Q HN 0.437 nan 8.270 nan 0.000 0.452 815 Q N 0.703 120.487 119.800 -0.026 0.000 2.170 815 Q HA -0.029 4.313 4.340 0.003 0.000 0.203 815 Q C 2.095 178.083 176.000 -0.019 0.000 0.976 815 Q CA 1.342 57.129 55.803 -0.026 0.000 0.858 815 Q CB -0.169 28.551 28.738 -0.030 0.000 0.907 815 Q HN 0.515 nan 8.270 nan 0.000 0.433 816 A N 0.110 122.919 122.820 -0.019 0.000 1.902 816 A HA -0.192 4.130 4.320 0.003 0.000 0.217 816 A C 2.260 179.842 177.584 -0.003 0.000 1.181 816 A CA 1.232 53.261 52.037 -0.012 0.000 0.623 816 A CB -0.824 18.167 19.000 -0.016 0.000 0.818 816 A HN 0.475 nan 8.150 nan 0.000 0.443 817 C N -0.934 118.364 119.300 -0.003 0.000 2.440 817 C HA 0.040 4.502 4.460 0.003 0.000 0.278 817 C C 2.620 177.613 174.990 0.006 0.000 1.295 817 C CA 0.833 59.854 59.018 0.005 0.000 1.738 817 C CB -1.415 26.327 27.740 0.004 0.000 1.987 817 C HN 0.622 nan 8.230 nan 0.000 0.492 818 L N 0.102 121.321 121.223 -0.005 0.000 2.093 818 L HA -0.189 4.152 4.340 0.003 0.000 0.208 818 L C 2.755 179.631 176.870 0.009 0.000 1.085 818 L CA 1.413 56.248 54.840 -0.007 0.000 0.755 818 L CB -0.679 41.365 42.059 -0.023 0.000 0.904 818 L HN 0.432 nan 8.230 nan 0.000 0.435 819 Q N -0.600 119.205 119.800 0.007 0.000 2.124 819 Q HA -0.254 4.088 4.340 0.003 0.000 0.202 819 Q C 2.289 178.307 176.000 0.029 0.000 0.977 819 Q CA 1.589 57.400 55.803 0.014 0.000 0.850 819 Q CB -0.162 28.579 28.738 0.004 0.000 0.901 819 Q HN 0.476 nan 8.270 nan 0.000 0.429 820 M N 0.279 119.897 119.600 0.030 0.000 2.195 820 M HA -0.193 4.289 4.480 0.003 0.000 0.260 820 M C 1.323 177.673 176.300 0.084 0.000 1.066 820 M CA 1.433 56.759 55.300 0.044 0.000 1.089 820 M CB 0.169 32.791 32.600 0.038 0.000 1.377 820 M HN 0.198 nan 8.290 nan 0.000 0.411 821 L N -1.117 120.163 121.223 0.095 0.000 2.585 821 L HA 0.240 4.582 4.340 0.003 0.000 0.226 821 L C 1.239 178.224 176.870 0.191 0.000 1.113 821 L CA 0.354 55.299 54.840 0.175 0.000 0.876 821 L CB -0.110 41.998 42.059 0.080 0.000 1.072 821 L HN 0.597 nan 8.230 nan 0.000 0.468 822 G N 1.025 109.887 108.800 0.104 0.000 2.176 822 G HA2 -0.254 3.708 3.960 0.003 0.000 0.252 822 G HA3 -0.254 3.708 3.960 0.003 0.000 0.252 822 G C 0.541 175.481 174.900 0.066 0.000 1.024 822 G CA 0.391 45.541 45.100 0.083 0.000 0.755 822 G HN 0.357 nan 8.290 nan 0.000 0.507 823 V N -3.361 116.577 119.914 0.040 0.000 3.166 823 V HA 0.487 4.609 4.120 0.003 0.000 0.332 823 V C 0.654 176.741 176.094 -0.011 0.000 1.434 823 V CA 0.272 62.578 62.300 0.011 0.000 1.121 823 V CB 0.863 32.681 31.823 -0.008 0.000 1.062 823 V HN 0.414 nan 8.190 nan 0.000 0.489 824 Q N 2.075 121.871 119.800 -0.007 0.000 2.311 824 Q HA 0.457 4.799 4.340 0.003 0.000 0.272 824 Q C 0.806 176.792 176.000 -0.022 0.000 1.012 824 Q CA 1.815 57.607 55.803 -0.018 0.000 0.891 824 Q CB 0.980 29.710 28.738 -0.013 0.000 1.201 824 Q HN 1.150 nan 8.270 nan 0.000 0.391 825 G N 2.636 111.416 108.800 -0.033 0.000 2.697 825 G HA2 -0.199 3.763 3.960 0.003 0.000 0.240 825 G HA3 -0.199 3.763 3.960 0.003 0.000 0.240 825 G C -0.518 174.355 174.900 -0.044 0.000 1.346 825 G CA -0.248 44.831 45.100 -0.035 0.000 0.887 825 G HN 1.031 nan 8.290 nan 0.000 0.569 826 A N -1.317 121.477 122.820 -0.042 0.000 2.386 826 A HA 0.519 4.841 4.320 0.003 0.000 0.248 826 A C 0.780 178.347 177.584 -0.028 0.000 1.082 826 A CA 0.773 52.777 52.037 -0.054 0.000 0.789 826 A CB 0.816 19.792 19.000 -0.040 0.000 1.025 826 A HN 2.232 nan 8.150 nan 0.000 0.490 827 C N 3.962 123.242 119.300 -0.033 0.000 2.203 827 C HA 0.375 4.837 4.460 0.003 0.000 0.325 827 C C 1.759 176.760 174.990 0.017 0.000 1.156 827 C CA -0.733 58.281 59.018 -0.007 0.000 1.597 827 C CB -1.298 26.435 27.740 -0.010 0.000 2.148 827 C HN 1.018 nan 8.230 nan 0.000 0.472 828 K N 2.588 123.006 120.400 0.029 0.000 2.015 828 K HA -0.187 4.134 4.320 0.003 0.000 0.216 828 K C 0.746 177.378 176.600 0.055 0.000 1.052 828 K CA 2.118 58.434 56.287 0.048 0.000 0.937 828 K CB -0.157 32.364 32.500 0.036 0.000 0.719 828 K HN 0.598 nan 8.250 nan 0.000 0.446 829 D N 0.189 120.613 120.400 0.040 0.000 2.323 829 D HA -0.027 4.615 4.640 0.003 0.000 0.209 829 D C 0.112 176.438 176.300 0.043 0.000 0.973 829 D CA 0.696 54.720 54.000 0.039 0.000 0.874 829 D CB 0.002 40.819 40.800 0.029 0.000 0.930 829 D HN 0.191 nan 8.370 nan 0.000 0.521 830 N N 0.324 119.047 118.700 0.039 0.000 2.726 830 N HA 0.179 4.921 4.740 0.003 0.000 0.253 830 N C -2.914 172.613 175.510 0.028 0.000 1.530 830 N CA -1.607 51.465 53.050 0.037 0.000 0.772 830 N CB 1.058 39.560 38.487 0.026 0.000 1.220 830 N HN -0.262 nan 8.380 nan 0.000 0.508 831 P HA 0.128 nan 4.420 nan 0.000 0.258 831 P C 0.843 178.117 177.300 -0.042 0.000 1.172 831 P CA 1.121 64.222 63.100 0.001 0.000 0.762 831 P CB 0.418 32.201 31.700 0.138 0.000 0.764 832 G N 3.172 111.912 108.800 -0.100 0.000 2.232 832 G HA2 -0.272 3.690 3.960 0.003 0.000 0.226 832 G HA3 -0.272 3.690 3.960 0.003 0.000 0.226 832 G C 1.201 176.072 174.900 -0.048 0.000 0.996 832 G CA 0.363 45.413 45.100 -0.084 0.000 0.626 832 G HN 0.502 nan 8.290 nan 0.000 0.509 833 E N 1.284 121.467 120.200 -0.029 0.000 2.153 833 E HA -0.054 4.298 4.350 0.003 0.000 0.194 833 E C 2.231 178.820 176.600 -0.017 0.000 0.988 833 E CA 1.933 58.326 56.400 -0.013 0.000 0.811 833 E CB -0.274 29.428 29.700 0.003 0.000 0.746 833 E HN 0.517 nan 8.360 nan 0.000 0.466 834 N N -0.091 118.592 118.700 -0.029 0.000 2.142 834 N HA -0.070 4.672 4.740 0.003 0.000 0.186 834 N C 1.524 177.006 175.510 -0.047 0.000 1.023 834 N CA 1.485 54.517 53.050 -0.030 0.000 0.852 834 N CB -0.560 37.906 38.487 -0.036 0.000 0.998 834 N HN 0.276 nan 8.380 nan 0.000 0.424 835 A N 1.326 124.109 122.820 -0.061 0.000 1.898 835 A HA -0.079 4.243 4.320 0.003 0.000 0.216 835 A C 2.243 179.795 177.584 -0.053 0.000 1.181 835 A CA 1.070 53.067 52.037 -0.067 0.000 0.620 835 A CB -0.356 18.598 19.000 -0.077 0.000 0.819 835 A HN 0.209 nan 8.150 nan 0.000 0.442 836 R N -1.167 119.309 120.500 -0.041 0.000 2.081 836 R HA -0.163 4.179 4.340 0.003 0.000 0.235 836 R C 2.495 178.771 176.300 -0.039 0.000 1.131 836 R CA 1.602 57.683 56.100 -0.031 0.000 0.960 836 R CB -0.250 30.039 30.300 -0.018 0.000 0.856 836 R HN 0.619 nan 8.270 nan 0.000 0.436 837 Q N 1.039 120.816 119.800 -0.039 0.000 2.084 837 Q HA -0.154 4.188 4.340 0.003 0.000 0.202 837 Q C 1.892 177.818 176.000 -0.124 0.000 0.978 837 Q CA 1.379 57.148 55.803 -0.056 0.000 0.844 837 Q CB -0.322 28.409 28.738 -0.012 0.000 0.898 837 Q HN 0.214 nan 8.270 nan 0.000 0.426 838 L N 0.159 121.320 121.223 -0.103 0.000 2.046 838 L HA -0.033 4.309 4.340 0.003 0.000 0.208 838 L C 2.072 178.884 176.870 -0.097 0.000 1.077 838 L CA 2.265 57.034 54.840 -0.119 0.000 0.747 838 L CB -1.216 40.787 42.059 -0.092 0.000 0.896 838 L HN 0.264 nan 8.230 nan 0.000 0.432 839 A N -0.441 122.341 122.820 -0.063 0.000 1.902 839 A HA -0.201 4.121 4.320 0.003 0.000 0.217 839 A C 2.380 179.933 177.584 -0.051 0.000 1.181 839 A CA 1.642 53.661 52.037 -0.031 0.000 0.623 839 A CB -0.503 18.487 19.000 -0.016 0.000 0.818 839 A HN 0.507 nan 8.150 nan 0.000 0.443 840 R N -0.574 119.880 120.500 -0.077 0.000 2.081 840 R HA -0.044 4.298 4.340 0.003 0.000 0.235 840 R C 2.005 178.224 176.300 -0.135 0.000 1.131 840 R CA 1.507 57.557 56.100 -0.084 0.000 0.960 840 R CB -0.571 29.685 30.300 -0.073 0.000 0.856 840 R HN 0.570 nan 8.270 nan 0.000 0.436 841 I N 0.507 120.937 120.570 -0.234 0.000 2.226 841 I HA -0.263 3.909 4.170 0.003 0.000 0.245 841 I C 2.369 178.393 176.117 -0.155 0.000 1.100 841 I CA 1.143 62.255 61.300 -0.314 0.000 1.374 841 I CB -0.265 37.452 38.000 -0.472 0.000 1.057 841 I HN -0.048 nan 8.210 nan 0.000 0.413 842 V N 0.001 119.860 119.914 -0.092 0.000 2.295 842 V HA -0.361 3.761 4.120 0.003 0.000 0.246 842 V C 2.584 178.653 176.094 -0.042 0.000 1.049 842 V CA 2.042 64.321 62.300 -0.035 0.000 1.024 842 V CB -0.520 31.325 31.823 0.037 0.000 0.648 842 V HN 0.646 nan 8.190 nan 0.000 0.447 843 C N 0.761 120.037 119.300 -0.039 0.000 2.425 843 C HA -0.068 4.394 4.460 0.003 0.000 0.277 843 C C 2.933 177.901 174.990 -0.036 0.000 1.280 843 C CA 0.959 59.958 59.018 -0.031 0.000 1.744 843 C CB -1.536 26.190 27.740 -0.023 0.000 1.989 843 C HN 0.656 nan 8.230 nan 0.000 0.491 844 G N -0.570 108.203 108.800 -0.046 0.000 2.402 844 G HA2 -0.141 3.821 3.960 0.003 0.000 0.216 844 G HA3 -0.141 3.821 3.960 0.003 0.000 0.216 844 G C 1.765 176.649 174.900 -0.027 0.000 1.162 844 G CA 1.553 46.633 45.100 -0.032 0.000 0.777 844 G HN 0.544 nan 8.290 nan 0.000 0.539 845 T N 0.856 115.386 114.554 -0.040 0.000 2.821 845 T HA -0.068 4.284 4.350 0.003 0.000 0.267 845 T C 2.498 177.171 174.700 -0.044 0.000 1.046 845 T CA 0.978 63.059 62.100 -0.032 0.000 1.139 845 T CB -0.182 68.663 68.868 -0.038 0.000 0.871 845 T HN 0.046 nan 8.240 nan 0.000 0.454 846 V N 1.650 121.530 119.914 -0.056 0.000 2.343 846 V HA -0.187 3.935 4.120 0.003 0.000 0.247 846 V C 2.445 178.517 176.094 -0.038 0.000 1.051 846 V CA 1.733 63.989 62.300 -0.073 0.000 1.036 846 V CB -0.550 31.235 31.823 -0.063 0.000 0.654 846 V HN 0.483 nan 8.190 nan 0.000 0.451 847 M N -0.351 119.234 119.600 -0.025 0.000 2.159 847 M HA -0.149 4.333 4.480 0.003 0.000 0.263 847 M C 2.145 178.443 176.300 -0.003 0.000 1.063 847 M CA 2.075 57.365 55.300 -0.016 0.000 1.110 847 M CB -0.251 32.331 32.600 -0.031 0.000 1.374 847 M HN 0.360 nan 8.290 nan 0.000 0.411 848 A N -0.031 122.788 122.820 -0.001 0.000 1.902 848 A HA -0.057 4.265 4.320 0.003 0.000 0.217 848 A C 2.238 179.845 177.584 0.038 0.000 1.181 848 A CA 1.813 53.858 52.037 0.014 0.000 0.623 848 A CB -1.575 17.433 19.000 0.014 0.000 0.818 848 A HN 0.619 nan 8.150 nan 0.000 0.443 849 G N -0.625 108.196 108.800 0.036 0.000 2.408 849 G HA2 -0.155 3.807 3.960 0.003 0.000 0.217 849 G HA3 -0.155 3.807 3.960 0.003 0.000 0.217 849 G C 1.403 176.462 174.900 0.265 0.000 1.150 849 G CA 0.904 46.075 45.100 0.119 0.000 0.776 849 G HN 0.477 nan 8.290 nan 0.000 0.542 850 E N 0.380 120.669 120.200 0.148 0.000 2.051 850 E HA -0.040 4.312 4.350 0.003 0.000 0.192 850 E C 2.599 179.243 176.600 0.073 0.000 0.991 850 E CA 0.269 56.753 56.400 0.140 0.000 0.799 850 E CB -0.445 29.300 29.700 0.075 0.000 0.748 850 E HN 0.382 nan 8.360 nan 0.000 0.449 851 L N 0.692 121.941 121.223 0.044 0.000 1.990 851 L HA -0.249 4.093 4.340 0.003 0.000 0.213 851 L C 2.720 179.602 176.870 0.021 0.000 1.072 851 L CA 1.568 56.419 54.840 0.020 0.000 0.755 851 L CB -0.391 41.674 42.059 0.010 0.000 0.889 851 L HN 0.144 nan 8.230 nan 0.000 0.432 852 S N -0.463 115.258 115.700 0.035 0.000 2.356 852 S HA -0.203 4.269 4.470 0.003 0.000 0.223 852 S C 1.834 176.429 174.600 -0.008 0.000 1.032 852 S CA 1.540 59.753 58.200 0.022 0.000 1.005 852 S CB -0.253 62.969 63.200 0.038 0.000 0.867 852 S HN 0.320 nan 8.310 nan 0.000 0.449 853 L N 1.499 122.705 121.223 -0.028 0.000 2.093 853 L HA 0.074 4.416 4.340 0.003 0.000 0.208 853 L C 2.189 179.003 176.870 -0.093 0.000 1.085 853 L CA 1.751 56.509 54.840 -0.137 0.000 0.755 853 L CB -0.647 41.155 42.059 -0.428 0.000 0.904 853 L HN 0.291 nan 8.230 nan 0.000 0.435 854 M N -0.546 119.024 119.600 -0.049 0.000 2.159 854 M HA -0.120 4.362 4.480 0.003 0.000 0.263 854 M C 2.420 178.706 176.300 -0.023 0.000 1.063 854 M CA 1.680 56.962 55.300 -0.030 0.000 1.110 854 M CB -1.706 30.890 32.600 -0.007 0.000 1.374 854 M HN 0.439 nan 8.290 nan 0.000 0.411 855 A N 0.302 123.112 122.820 -0.017 0.000 1.877 855 A HA -0.007 4.314 4.320 0.003 0.000 0.216 855 A C 2.428 180.002 177.584 -0.018 0.000 1.186 855 A CA 2.163 54.193 52.037 -0.012 0.000 0.620 855 A CB -0.922 18.074 19.000 -0.006 0.000 0.822 855 A HN 0.480 nan 8.150 nan 0.000 0.443 856 A N -0.578 122.226 122.820 -0.027 0.000 1.969 856 A HA 0.037 4.359 4.320 0.003 0.000 0.218 856 A C 2.144 179.708 177.584 -0.033 0.000 1.169 856 A CA 1.373 53.391 52.037 -0.030 0.000 0.635 856 A CB -0.482 18.495 19.000 -0.038 0.000 0.810 856 A HN 0.476 nan 8.150 nan 0.000 0.445 857 L N -1.113 120.086 121.223 -0.040 0.000 2.072 857 L HA -0.105 4.237 4.340 0.003 0.000 0.205 857 L C 3.082 179.938 176.870 -0.023 0.000 1.079 857 L CA 0.904 55.722 54.840 -0.036 0.000 0.752 857 L CB -0.509 41.523 42.059 -0.044 0.000 0.906 857 L HN 0.419 nan 8.230 nan 0.000 0.436 858 A N 0.158 122.967 122.820 -0.018 0.000 1.902 858 A HA -0.153 4.169 4.320 0.003 0.000 0.217 858 A C 2.492 180.071 177.584 -0.009 0.000 1.181 858 A CA 1.665 53.696 52.037 -0.010 0.000 0.623 858 A CB -0.633 18.363 19.000 -0.006 0.000 0.818 858 A HN 0.389 nan 8.150 nan 0.000 0.443 859 A N -1.463 121.351 122.820 -0.011 0.000 1.969 859 A HA 0.404 4.726 4.320 0.003 0.000 0.218 859 A C 1.643 179.221 177.584 -0.009 0.000 1.169 859 A CA 1.778 53.809 52.037 -0.009 0.000 0.635 859 A CB -1.023 17.971 19.000 -0.009 0.000 0.810 859 A HN 2.197 nan 8.150 nan 0.000 0.445 860 G N 0.000 108.792 108.800 -0.013 0.000 5.446 860 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 860 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 860 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925