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 1dq9_1_D DATA FIRST_RESID 453 DATA SEQUENCE GNAEKGAKFL SDAEIIQLVN AKHIPAYKLE TLIETHERGV SIRRQLLSKK DATA SEQUENCE LSEPSSLQYL PYRDYNYSLV MGACCENVIG YMPIPVGVAG PLCLDEKEFQ DATA SEQUENCE VPMATTEGCL VASTNRGCRA IGLGGGASSR VLADGMTRGP VVRLPRACDS DATA SEQUENCE AEVKAWLETS EGFAVIKEAF DSTSRFARLQ KLHTSIAGRN LYIRFQSRSG DATA SEQUENCE DAMGMNMISK GTEKALSKLH EYFPEMQILA VSGNYCTDKK PAAINWIEGR DATA SEQUENCE GKSVVCEAVI PAKVVREVLK TTTEAMIEVN INKNLVGSAM AGSIGGYNAH DATA SEQUENCE AANIVTAIYI ACGQDAAQNV GSSNCITLME ASGPTNEDLY ISCTMPSIEI DATA SEQUENCE GTVGGGTNLL PQQACLQMLG VQGACKDNPG ENARQLARIV CGTVMAGELS DATA SEQUENCE LMAALAAGHL VKS 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 453 G HA2 0.000 nan 3.960 nan 0.000 0.244 453 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 453 G C 0.000 174.903 174.900 0.005 0.000 0.946 453 G CA 0.000 45.103 45.100 0.005 0.000 0.502 454 N N -0.295 118.409 118.700 0.006 0.000 3.265 454 N HA 0.644 5.387 4.740 0.005 0.000 0.235 454 N C -0.629 174.885 175.510 0.007 0.000 1.343 454 N CA 0.309 53.363 53.050 0.006 0.000 0.904 454 N CB 1.830 40.320 38.487 0.004 0.000 1.492 454 N HN 1.056 nan 8.380 nan 0.000 0.504 455 A N 0.267 123.092 122.820 0.008 0.000 2.791 455 A HA 0.819 5.141 4.320 0.005 0.000 0.309 455 A C -1.801 175.787 177.584 0.007 0.000 1.200 455 A CA -0.465 51.577 52.037 0.008 0.000 0.635 455 A CB 1.753 20.759 19.000 0.011 0.000 1.393 455 A HN 0.531 nan 8.150 nan 0.000 0.557 456 E N -0.020 120.184 120.200 0.006 0.000 2.397 456 E HA 0.509 4.862 4.350 0.005 0.000 0.293 456 E C -1.963 174.637 176.600 -0.000 0.000 0.930 456 E CA -0.656 55.747 56.400 0.004 0.000 0.793 456 E CB 1.944 31.646 29.700 0.003 0.000 1.259 456 E HN 0.659 nan 8.360 nan 0.000 0.406 457 K N -0.026 120.372 120.400 -0.003 0.000 10.012 457 K HA -0.037 4.286 4.320 0.005 0.000 0.942 457 K C -0.236 176.355 176.600 -0.015 0.000 2.417 457 K CA 0.128 56.407 56.287 -0.014 0.000 1.482 457 K CB -0.444 32.045 32.500 -0.017 0.000 1.762 457 K HN 0.697 nan 8.250 nan 0.000 0.414 458 G N 0.758 109.541 108.800 -0.027 0.000 2.414 458 G HA2 0.451 4.414 3.960 0.005 0.000 0.236 458 G HA3 0.451 4.414 3.960 0.005 0.000 0.236 458 G C 0.183 175.070 174.900 -0.022 0.000 1.293 458 G CA 0.489 45.572 45.100 -0.029 0.000 0.869 458 G HN 0.833 nan 8.290 nan 0.000 0.556 459 A N 1.996 124.805 122.820 -0.019 0.000 4.616 459 A HA 0.744 5.067 4.320 0.005 0.000 0.148 459 A C -0.399 177.176 177.584 -0.015 0.000 0.866 459 A CA -0.374 51.658 52.037 -0.008 0.000 1.392 459 A CB 0.578 19.585 19.000 0.013 0.000 2.279 459 A HN 0.451 nan 8.150 nan 0.000 1.006 460 K N 0.388 120.807 120.400 0.031 0.000 2.281 460 K HA 0.588 4.911 4.320 0.005 0.000 0.272 460 K C -0.636 176.091 176.600 0.211 0.000 1.048 460 K CA -0.385 55.946 56.287 0.072 0.000 0.898 460 K CB 0.347 32.948 32.500 0.168 0.000 1.128 460 K HN 0.612 nan 8.250 nan 0.000 0.460 461 F N 0.886 120.836 119.950 0.000 0.000 2.568 461 F HA -0.517 4.013 4.527 0.005 0.000 0.685 461 F C 1.028 176.828 175.800 0.001 0.000 0.487 461 F CA 1.654 59.656 58.000 0.002 0.000 0.705 461 F CB -1.433 37.570 39.000 0.006 0.000 1.601 461 F HN 0.597 nan 8.300 nan 0.000 0.264 462 L N -2.434 118.917 121.223 0.213 0.000 5.532 462 L HA -0.196 4.147 4.340 0.005 0.000 0.285 462 L C 0.074 177.005 176.870 0.102 0.000 1.086 462 L CA 0.413 55.320 54.840 0.111 0.000 1.234 462 L CB -1.426 40.669 42.059 0.061 0.000 2.011 462 L HN 0.669 nan 8.230 nan 0.000 0.838 463 S N -2.526 113.212 115.700 0.062 0.000 2.542 463 S HA 0.562 5.034 4.470 0.005 0.000 0.293 463 S C 0.027 174.649 174.600 0.037 0.000 1.089 463 S CA -0.352 57.878 58.200 0.050 0.000 0.961 463 S CB 2.270 65.490 63.200 0.034 0.000 1.062 463 S HN 0.612 nan 8.310 nan 0.000 0.483 464 D N 2.081 122.502 120.400 0.036 0.000 2.154 464 D HA -0.166 4.477 4.640 0.005 0.000 0.190 464 D C 2.274 178.582 176.300 0.013 0.000 1.003 464 D CA 2.498 56.512 54.000 0.023 0.000 0.849 464 D CB -0.833 39.980 40.800 0.021 0.000 0.942 464 D HN 0.807 nan 8.370 nan 0.000 0.446 465 A N 0.472 123.300 122.820 0.013 0.000 1.861 465 A HA -0.362 3.961 4.320 0.005 0.000 0.248 465 A C 1.828 179.415 177.584 0.005 0.000 2.075 465 A CA 2.609 54.651 52.037 0.008 0.000 0.818 465 A CB -0.880 18.126 19.000 0.010 0.000 0.844 465 A HN 0.429 nan 8.150 nan 0.000 0.498 466 E N -1.490 118.715 120.200 0.008 0.000 2.583 466 E HA 0.313 4.666 4.350 0.005 0.000 0.213 466 E C 1.362 177.966 176.600 0.005 0.000 0.989 466 E CA -0.148 56.255 56.400 0.005 0.000 0.991 466 E CB 0.187 29.891 29.700 0.007 0.000 1.040 466 E HN 0.689 nan 8.360 nan 0.000 0.481 467 I N 1.012 121.587 120.570 0.008 0.000 2.567 467 I HA -0.254 3.919 4.170 0.005 0.000 0.257 467 I C 2.113 178.226 176.117 -0.007 0.000 1.184 467 I CA 1.091 62.393 61.300 0.004 0.000 1.451 467 I CB -0.175 37.829 38.000 0.007 0.000 1.089 467 I HN 0.204 nan 8.210 nan 0.000 0.441 468 I N 0.301 120.865 120.570 -0.009 0.000 2.226 468 I HA -0.321 3.852 4.170 0.005 0.000 0.245 468 I C 2.657 178.764 176.117 -0.017 0.000 1.100 468 I CA 1.198 62.487 61.300 -0.018 0.000 1.374 468 I CB -0.368 37.621 38.000 -0.018 0.000 1.057 468 I HN 0.244 nan 8.210 nan 0.000 0.413 469 Q N 1.228 121.023 119.800 -0.008 0.000 2.077 469 Q HA -0.216 4.127 4.340 0.005 0.000 0.206 469 Q C 1.972 177.974 176.000 0.003 0.000 0.989 469 Q CA 1.977 57.778 55.803 -0.003 0.000 0.853 469 Q CB -0.334 28.406 28.738 0.004 0.000 0.907 469 Q HN 0.423 nan 8.270 nan 0.000 0.418 470 L N -0.859 120.371 121.223 0.012 0.000 2.456 470 L HA -0.085 4.258 4.340 0.005 0.000 0.224 470 L C 1.944 178.821 176.870 0.010 0.000 1.148 470 L CA 0.556 55.418 54.840 0.037 0.000 0.825 470 L CB -0.353 41.726 42.059 0.035 0.000 0.937 470 L HN 0.066 nan 8.230 nan 0.000 0.450 471 V N -0.523 119.375 119.914 -0.026 0.000 2.535 471 V HA -0.098 4.025 4.120 0.005 0.000 0.246 471 V C 2.066 178.113 176.094 -0.078 0.000 1.045 471 V CA 1.217 63.480 62.300 -0.062 0.000 1.058 471 V CB -0.467 31.317 31.823 -0.065 0.000 0.689 471 V HN 0.504 nan 8.190 nan 0.000 0.461 472 N N 1.347 120.013 118.700 -0.057 0.000 2.216 472 N HA -0.053 4.690 4.740 0.005 0.000 0.183 472 N C 1.903 177.363 175.510 -0.084 0.000 1.017 472 N CA 1.422 54.434 53.050 -0.062 0.000 0.861 472 N CB -0.368 38.095 38.487 -0.040 0.000 0.986 472 N HN 0.455 nan 8.380 nan 0.000 0.428 473 A N 1.390 124.174 122.820 -0.059 0.000 2.186 473 A HA -0.143 4.180 4.320 0.005 0.000 0.219 473 A C 0.597 177.963 177.584 -0.363 0.000 1.159 473 A CA 0.812 52.809 52.037 -0.066 0.000 0.680 473 A CB -0.525 18.561 19.000 0.143 0.000 0.787 473 A HN 0.405 nan 8.150 nan 0.000 0.467 474 K N -1.681 118.540 120.400 -0.297 0.000 3.162 474 K HA -0.206 4.117 4.320 0.005 0.000 0.268 474 K C -0.164 176.117 176.600 -0.531 0.000 1.062 474 K CA 0.977 57.047 56.287 -0.361 0.000 0.769 474 K CB -1.907 30.402 32.500 -0.318 0.000 1.274 474 K HN 0.796 nan 8.250 nan 0.000 0.478 475 H N -0.956 118.078 119.070 -0.060 0.000 3.400 475 H HA 0.261 4.820 4.556 0.005 0.000 0.251 475 H C 0.436 175.720 175.328 -0.073 0.000 1.040 475 H CA 0.142 56.157 56.048 -0.055 0.000 1.175 475 H CB 0.822 30.559 29.762 -0.043 0.000 1.487 475 H HN 0.154 nan 8.280 nan 0.000 0.505 476 I N 4.851 125.418 120.570 -0.005 0.000 2.621 476 I HA 0.189 4.362 4.170 0.005 0.000 0.276 476 I C -2.472 173.556 176.117 -0.147 0.000 1.118 476 I CA -1.699 59.564 61.300 -0.062 0.000 1.159 476 I CB 1.918 39.895 38.000 -0.038 0.000 1.357 476 I HN -0.200 nan 8.210 nan 0.000 0.513 477 P HA 0.031 nan 4.420 nan 0.000 0.269 477 P C 0.813 177.852 177.300 -0.435 0.000 1.209 477 P CA 0.144 63.001 63.100 -0.405 0.000 0.776 477 P CB 1.483 32.797 31.700 -0.643 0.000 0.876 478 A N 4.577 127.185 122.820 -0.352 0.000 1.870 478 A HA -0.274 4.049 4.320 0.005 0.000 0.219 478 A C 1.936 179.429 177.584 -0.152 0.000 1.286 478 A CA 2.691 54.610 52.037 -0.197 0.000 0.682 478 A CB -2.487 16.461 19.000 -0.087 0.000 0.844 478 A HN 0.741 nan 8.150 nan 0.000 0.460 479 Y N -1.032 119.254 120.300 -0.023 0.000 2.736 479 Y HA 0.064 4.617 4.550 0.005 0.000 0.298 479 Y C 1.447 177.336 175.900 -0.018 0.000 1.156 479 Y CA 1.080 59.169 58.100 -0.019 0.000 1.384 479 Y CB -0.566 37.886 38.460 -0.012 0.000 0.976 479 Y HN 0.271 nan 8.280 nan 0.000 0.556 480 K N 0.264 120.630 120.400 -0.056 0.000 2.358 480 K HA 0.229 4.552 4.320 0.005 0.000 0.200 480 K C 1.484 178.066 176.600 -0.031 0.000 1.030 480 K CA -0.014 56.271 56.287 -0.003 0.000 1.097 480 K CB 0.124 32.585 32.500 -0.066 0.000 0.862 480 K HN 0.384 nan 8.250 nan 0.000 0.534 481 L N 1.880 123.075 121.223 -0.047 0.000 2.064 481 L HA -0.297 4.045 4.340 0.005 0.000 0.216 481 L C 2.195 179.027 176.870 -0.062 0.000 1.077 481 L CA 1.524 56.333 54.840 -0.052 0.000 0.766 481 L CB -0.571 41.461 42.059 -0.046 0.000 0.890 481 L HN 0.281 nan 8.230 nan 0.000 0.435 482 E N -0.809 119.352 120.200 -0.066 0.000 2.268 482 E HA -0.133 4.220 4.350 0.005 0.000 0.195 482 E C 1.944 178.473 176.600 -0.119 0.000 0.995 482 E CA 1.494 57.811 56.400 -0.139 0.000 0.836 482 E CB -0.821 28.783 29.700 -0.159 0.000 0.763 482 E HN 0.497 nan 8.360 nan 0.000 0.491 483 T N 2.132 116.652 114.554 -0.058 0.000 2.674 483 T HA -0.089 4.263 4.350 0.005 0.000 0.265 483 T C 1.814 176.480 174.700 -0.058 0.000 1.039 483 T CA 1.097 63.173 62.100 -0.040 0.000 1.150 483 T CB -0.012 68.849 68.868 -0.013 0.000 0.864 483 T HN 0.027 nan 8.240 nan 0.000 0.427 484 L N 0.611 121.797 121.223 -0.062 0.000 2.051 484 L HA 0.313 4.656 4.340 0.005 0.000 0.202 484 L C 1.586 178.401 176.870 -0.092 0.000 1.097 484 L CA 0.663 55.461 54.840 -0.071 0.000 0.762 484 L CB -1.667 40.356 42.059 -0.061 0.000 0.913 484 L HN 0.270 nan 8.230 nan 0.000 0.447 485 I N 0.466 120.985 120.570 -0.084 0.000 3.392 485 I HA -0.252 3.921 4.170 0.005 0.000 0.286 485 I C 1.702 177.761 176.117 -0.097 0.000 1.286 485 I CA 0.512 61.763 61.300 -0.082 0.000 1.359 485 I CB 0.166 38.138 38.000 -0.046 0.000 1.335 485 I HN 0.357 nan 8.210 nan 0.000 0.602 486 E N 0.514 120.676 120.200 -0.063 0.000 2.251 486 E HA 0.052 4.405 4.350 0.005 0.000 0.194 486 E C 0.009 176.631 176.600 0.037 0.000 0.964 486 E CA 0.625 57.008 56.400 -0.028 0.000 0.868 486 E CB 0.454 30.149 29.700 -0.008 0.000 0.828 486 E HN 0.574 nan 8.360 nan 0.000 0.481 487 T N 0.440 115.037 114.554 0.073 0.000 2.791 487 T HA 0.174 4.527 4.350 0.005 0.000 0.288 487 T C 0.019 174.801 174.700 0.137 0.000 0.999 487 T CA -0.456 61.730 62.100 0.144 0.000 0.952 487 T CB 0.980 69.948 68.868 0.168 0.000 0.938 487 T HN 0.092 nan 8.240 nan 0.000 0.444 488 H N 1.791 120.925 119.070 0.107 0.000 2.272 488 H HA -0.203 4.356 4.556 0.005 0.000 0.289 488 H C 2.117 177.496 175.328 0.085 0.000 1.100 488 H CA 2.416 58.526 56.048 0.104 0.000 1.209 488 H CB 0.129 30.002 29.762 0.186 0.000 1.348 488 H HN 0.711 nan 8.280 nan 0.000 0.481 489 E N 0.465 120.851 120.200 0.311 0.000 2.187 489 E HA -0.284 4.069 4.350 0.005 0.000 0.199 489 E C 2.411 179.136 176.600 0.208 0.000 1.004 489 E CA 1.399 57.957 56.400 0.263 0.000 0.813 489 E CB -0.007 29.851 29.700 0.263 0.000 0.736 489 E HN 0.408 nan 8.360 nan 0.000 0.468 490 R N -0.392 120.202 120.500 0.157 0.000 2.066 490 R HA -0.101 4.242 4.340 0.005 0.000 0.232 490 R C 2.394 178.740 176.300 0.077 0.000 1.131 490 R CA 1.576 57.750 56.100 0.123 0.000 0.955 490 R CB -0.705 29.657 30.300 0.103 0.000 0.851 490 R HN 0.274 nan 8.270 nan 0.000 0.432 491 G N 0.496 109.320 108.800 0.040 0.000 2.553 491 G HA2 -0.296 3.666 3.960 0.005 0.000 0.218 491 G HA3 -0.296 3.666 3.960 0.005 0.000 0.218 491 G C 1.420 176.306 174.900 -0.024 0.000 1.195 491 G CA 1.328 46.423 45.100 -0.008 0.000 0.779 491 G HN 0.261 nan 8.290 nan 0.000 0.577 492 V N 0.605 120.498 119.914 -0.035 0.000 2.392 492 V HA -0.188 3.934 4.120 0.005 0.000 0.249 492 V C 3.003 179.049 176.094 -0.080 0.000 1.059 492 V CA 2.233 64.487 62.300 -0.075 0.000 1.051 492 V CB -0.465 31.292 31.823 -0.110 0.000 0.658 492 V HN 0.487 nan 8.190 nan 0.000 0.455 493 S N -0.369 115.353 115.700 0.036 0.000 2.356 493 S HA -0.138 4.335 4.470 0.005 0.000 0.223 493 S C 1.924 176.480 174.600 -0.075 0.000 1.032 493 S CA 1.678 59.861 58.200 -0.029 0.000 1.005 493 S CB -0.312 62.977 63.200 0.147 0.000 0.867 493 S HN 0.522 nan 8.310 nan 0.000 0.449 494 I N 0.950 121.502 120.570 -0.030 0.000 2.226 494 I HA -0.170 4.003 4.170 0.005 0.000 0.245 494 I C 2.778 178.859 176.117 -0.061 0.000 1.100 494 I CA 1.438 62.715 61.300 -0.037 0.000 1.374 494 I CB -0.330 37.658 38.000 -0.020 0.000 1.057 494 I HN 0.315 nan 8.210 nan 0.000 0.413 495 R N 1.274 121.731 120.500 -0.071 0.000 2.075 495 R HA -0.126 4.217 4.340 0.005 0.000 0.232 495 R C 2.427 178.668 176.300 -0.097 0.000 1.126 495 R CA 1.289 57.346 56.100 -0.073 0.000 0.963 495 R CB -0.080 30.182 30.300 -0.065 0.000 0.858 495 R HN 0.237 nan 8.270 nan 0.000 0.435 496 R N -0.010 120.400 120.500 -0.150 0.000 2.152 496 R HA -0.121 4.222 4.340 0.005 0.000 0.232 496 R C 2.400 178.616 176.300 -0.140 0.000 1.117 496 R CA 1.637 57.626 56.100 -0.185 0.000 0.981 496 R CB -0.158 29.943 30.300 -0.333 0.000 0.870 496 R HN 0.447 nan 8.270 nan 0.000 0.451 497 Q N 0.622 120.353 119.800 -0.116 0.000 1.994 497 Q HA -0.095 4.248 4.340 0.005 0.000 0.198 497 Q C 2.286 178.246 176.000 -0.065 0.000 0.976 497 Q CA 1.111 56.865 55.803 -0.082 0.000 0.828 497 Q CB -0.178 28.523 28.738 -0.062 0.000 0.894 497 Q HN 0.274 nan 8.270 nan 0.000 0.432 498 L N 0.601 121.788 121.223 -0.059 0.000 1.951 498 L HA -0.277 4.066 4.340 0.005 0.000 0.222 498 L C 2.494 179.334 176.870 -0.050 0.000 1.078 498 L CA 1.187 55.998 54.840 -0.050 0.000 0.778 498 L CB -0.724 41.305 42.059 -0.049 0.000 0.893 498 L HN 0.286 nan 8.230 nan 0.000 0.436 499 L N -0.747 120.444 121.223 -0.053 0.000 2.151 499 L HA -0.293 4.050 4.340 0.005 0.000 0.215 499 L C 2.607 179.446 176.870 -0.053 0.000 1.084 499 L CA 2.178 56.989 54.840 -0.049 0.000 0.764 499 L CB -0.815 41.211 42.059 -0.055 0.000 0.891 499 L HN 0.287 nan 8.230 nan 0.000 0.435 500 S N -0.192 115.469 115.700 -0.064 0.000 2.359 500 S HA -0.270 4.203 4.470 0.005 0.000 0.223 500 S C 1.905 176.476 174.600 -0.049 0.000 1.039 500 S CA 1.967 60.129 58.200 -0.064 0.000 1.042 500 S CB -0.277 62.879 63.200 -0.073 0.000 0.915 500 S HN 0.802 nan 8.310 nan 0.000 0.439 501 K N 0.468 120.842 120.400 -0.043 0.000 2.296 501 K HA 0.071 4.394 4.320 0.005 0.000 0.200 501 K C 1.736 178.318 176.600 -0.030 0.000 1.048 501 K CA 0.752 57.018 56.287 -0.034 0.000 0.966 501 K CB -0.164 32.317 32.500 -0.031 0.000 0.754 501 K HN 0.272 nan 8.250 nan 0.000 0.466 502 K N 1.053 121.434 120.400 -0.031 0.000 2.442 502 K HA 0.067 4.390 4.320 0.005 0.000 0.198 502 K C 0.386 176.972 176.600 -0.024 0.000 1.042 502 K CA 0.392 56.664 56.287 -0.025 0.000 0.958 502 K CB -0.116 32.370 32.500 -0.024 0.000 0.766 502 K HN 0.140 nan 8.250 nan 0.000 0.474 503 L N 0.457 121.664 121.223 -0.028 0.000 2.334 503 L HA 0.095 4.438 4.340 0.005 0.000 0.277 503 L C 1.651 178.507 176.870 -0.023 0.000 1.075 503 L CA -0.314 54.510 54.840 -0.026 0.000 0.804 503 L CB 1.626 43.665 42.059 -0.033 0.000 1.174 503 L HN -0.002 nan 8.230 nan 0.000 0.438 504 S N 1.268 116.956 115.700 -0.019 0.000 2.383 504 S HA -0.132 4.341 4.470 0.005 0.000 0.227 504 S C 0.909 175.499 174.600 -0.017 0.000 1.026 504 S CA 1.175 59.365 58.200 -0.016 0.000 0.981 504 S CB 0.073 63.265 63.200 -0.012 0.000 0.818 504 S HN 0.637 nan 8.310 nan 0.000 0.472 505 E N 1.097 121.285 120.200 -0.020 0.000 3.568 505 E HA 0.345 4.698 4.350 0.005 0.000 0.213 505 E C -1.670 174.911 176.600 -0.032 0.000 1.197 505 E CA -2.406 53.981 56.400 -0.022 0.000 1.126 505 E CB 1.228 30.918 29.700 -0.016 0.000 1.285 505 E HN 0.237 nan 8.360 nan 0.000 0.418 506 P HA -0.218 nan 4.420 nan 0.000 0.219 506 P C 0.644 177.907 177.300 -0.062 0.000 1.144 506 P CA 1.120 64.191 63.100 -0.047 0.000 0.806 506 P CB 0.213 31.887 31.700 -0.043 0.000 0.771 507 S N -1.937 113.728 115.700 -0.059 0.000 2.607 507 S HA 0.068 4.541 4.470 0.005 0.000 0.224 507 S C 1.884 176.429 174.600 -0.092 0.000 0.969 507 S CA 0.182 58.333 58.200 -0.081 0.000 0.927 507 S CB -0.757 62.404 63.200 -0.066 0.000 0.772 507 S HN 0.089 nan 8.310 nan 0.000 0.533 508 S N 2.532 118.193 115.700 -0.066 0.000 2.335 508 S HA 0.027 4.500 4.470 0.005 0.000 0.216 508 S C 1.604 176.162 174.600 -0.070 0.000 1.032 508 S CA 0.948 59.118 58.200 -0.049 0.000 1.000 508 S CB -0.580 62.601 63.200 -0.032 0.000 0.928 508 S HN 0.356 nan 8.310 nan 0.000 0.434 509 L N 2.207 123.381 121.223 -0.082 0.000 2.386 509 L HA -0.215 4.128 4.340 0.005 0.000 0.220 509 L C 2.306 179.101 176.870 -0.125 0.000 1.115 509 L CA 1.390 56.169 54.840 -0.101 0.000 0.780 509 L CB -1.332 40.652 42.059 -0.126 0.000 0.902 509 L HN 0.371 nan 8.230 nan 0.000 0.442 510 Q N -1.562 118.129 119.800 -0.182 0.000 2.045 510 Q HA -0.231 4.112 4.340 0.005 0.000 0.206 510 Q C 0.847 176.649 176.000 -0.330 0.000 0.991 510 Q CA 1.837 57.450 55.803 -0.316 0.000 0.851 510 Q CB -0.088 28.347 28.738 -0.504 0.000 0.911 510 Q HN 0.497 nan 8.270 nan 0.000 0.418 511 Y N -0.560 119.732 120.300 -0.013 0.000 2.645 511 Y HA 0.224 4.777 4.550 0.005 0.000 0.307 511 Y C -0.531 175.351 175.900 -0.030 0.000 1.151 511 Y CA -0.450 57.644 58.100 -0.011 0.000 1.291 511 Y CB 0.186 38.643 38.460 -0.006 0.000 1.135 511 Y HN 0.059 nan 8.280 nan 0.000 0.523 512 L N 2.228 123.487 121.223 0.059 0.000 2.283 512 L HA 0.583 4.926 4.340 0.005 0.000 0.281 512 L C -2.625 174.214 176.870 -0.052 0.000 1.033 512 L CA -2.459 52.369 54.840 -0.020 0.000 0.848 512 L CB 0.608 42.637 42.059 -0.050 0.000 1.226 512 L HN -0.140 nan 8.230 nan 0.000 0.429 513 P HA 0.058 nan 4.420 nan 0.000 0.271 513 P C -0.950 176.182 177.300 -0.281 0.000 1.228 513 P CA 0.697 63.615 63.100 -0.304 0.000 0.797 513 P CB 0.253 31.514 31.700 -0.732 0.000 0.914 514 Y N -2.830 117.326 120.300 -0.240 0.000 2.782 514 Y HA 0.237 4.790 4.550 0.005 0.000 0.333 514 Y C 0.084 176.217 175.900 0.388 0.000 0.882 514 Y CA -0.509 57.656 58.100 0.109 0.000 0.873 514 Y CB -0.668 37.830 38.460 0.063 0.000 1.386 514 Y HN 0.011 nan 8.280 nan 0.000 0.541 515 R N 3.895 124.049 120.500 -0.577 0.000 2.623 515 R HA 0.177 4.520 4.340 0.005 0.000 0.271 515 R C -0.495 175.779 176.300 -0.042 0.000 1.043 515 R CA 1.196 56.972 56.100 -0.539 0.000 1.083 515 R CB -0.408 29.664 30.300 -0.379 0.000 0.974 515 R HN 0.407 nan 8.270 nan 0.000 0.436 516 D N 2.670 123.056 120.400 -0.022 0.000 3.478 516 D HA -0.310 4.333 4.640 0.005 0.000 0.219 516 D C -1.286 175.024 176.300 0.018 0.000 1.143 516 D CA 1.154 55.162 54.000 0.013 0.000 1.047 516 D CB -0.635 40.160 40.800 -0.008 0.000 0.820 516 D HN 0.465 nan 8.370 nan 0.000 0.393 517 Y N 1.681 121.838 120.300 -0.237 0.000 2.323 517 Y HA 0.197 4.750 4.550 0.005 0.000 0.322 517 Y C -0.293 175.225 175.900 -0.637 0.000 1.133 517 Y CA -1.271 56.526 58.100 -0.505 0.000 1.093 517 Y CB 0.911 38.962 38.460 -0.682 0.000 1.203 517 Y HN 0.115 nan 8.280 nan 0.000 0.427 518 N N 4.668 122.871 118.700 -0.829 0.000 2.394 518 N HA -0.102 4.641 4.740 0.005 0.000 0.282 518 N C -0.508 174.748 175.510 -0.425 0.000 1.351 518 N CA 0.964 53.692 53.050 -0.537 0.000 0.936 518 N CB 0.123 38.315 38.487 -0.492 0.000 1.274 518 N HN 0.676 nan 8.380 nan 0.000 0.489 519 Y N 1.135 121.429 120.300 -0.010 0.000 2.497 519 Y HA 0.045 4.598 4.550 0.005 0.000 0.265 519 Y C 2.367 178.189 175.900 -0.130 0.000 1.111 519 Y CA 0.596 58.759 58.100 0.105 0.000 1.288 519 Y CB -0.200 38.388 38.460 0.214 0.000 1.082 519 Y HN 0.710 nan 8.280 nan 0.000 0.536 520 S N -0.471 115.052 115.700 -0.295 0.000 2.440 520 S HA -0.177 4.296 4.470 0.005 0.000 0.240 520 S C 1.686 176.235 174.600 -0.085 0.000 1.014 520 S CA 1.264 59.210 58.200 -0.423 0.000 0.980 520 S CB -0.482 62.514 63.200 -0.340 0.000 0.775 520 S HN 0.298 nan 8.310 nan 0.000 0.499 521 L N 0.395 121.595 121.223 -0.039 0.000 2.477 521 L HA 0.372 4.715 4.340 0.005 0.000 0.220 521 L C 2.172 179.091 176.870 0.082 0.000 1.106 521 L CA 0.509 55.354 54.840 0.008 0.000 0.851 521 L CB -0.065 41.967 42.059 -0.045 0.000 0.994 521 L HN 0.234 nan 8.230 nan 0.000 0.462 522 V N -1.572 118.442 119.914 0.166 0.000 2.521 522 V HA 0.054 4.177 4.120 0.005 0.000 0.239 522 V C 1.180 177.384 176.094 0.183 0.000 1.053 522 V CA 0.166 62.590 62.300 0.206 0.000 1.073 522 V CB -0.171 31.850 31.823 0.331 0.000 0.746 522 V HN 0.126 nan 8.190 nan 0.000 0.476 523 M N 0.854 120.594 119.600 0.233 0.000 2.251 523 M HA 0.279 4.762 4.480 0.005 0.000 0.343 523 M C 1.410 177.805 176.300 0.157 0.000 1.245 523 M CA 1.336 56.760 55.300 0.208 0.000 1.061 523 M CB -1.132 31.656 32.600 0.314 0.000 1.723 523 M HN 0.488 nan 8.290 nan 0.000 0.449 524 G N 2.235 111.104 108.800 0.115 0.000 2.424 524 G HA2 -0.083 3.880 3.960 0.005 0.000 0.207 524 G HA3 -0.083 3.880 3.960 0.005 0.000 0.207 524 G C 0.395 175.332 174.900 0.062 0.000 1.061 524 G CA 0.142 45.294 45.100 0.087 0.000 0.657 524 G HN 1.279 nan 8.290 nan 0.000 0.508 525 A N -1.837 121.021 122.820 0.063 0.000 2.653 525 A HA 0.541 4.863 4.320 0.005 0.000 0.231 525 A C 1.067 178.679 177.584 0.047 0.000 1.146 525 A CA 1.464 53.529 52.037 0.046 0.000 1.024 525 A CB -0.479 18.543 19.000 0.036 0.000 1.202 525 A HN 1.002 nan 8.150 nan 0.000 0.543 526 C N -1.105 118.233 119.300 0.065 0.000 3.580 526 C HA 0.597 5.059 4.460 0.005 0.000 0.337 526 C C 0.477 175.508 174.990 0.068 0.000 1.412 526 C CA 0.229 59.286 59.018 0.066 0.000 1.797 526 C CB -0.763 27.027 27.740 0.084 0.000 2.470 526 C HN 0.766 nan 8.230 nan 0.000 0.691 527 C N 0.806 120.149 119.300 0.072 0.000 3.249 527 C HA 0.487 4.949 4.460 0.005 0.000 0.358 527 C C -2.169 172.855 174.990 0.057 0.000 1.187 527 C CA -0.321 58.734 59.018 0.062 0.000 1.170 527 C CB 0.772 28.560 27.740 0.080 0.000 1.478 527 C HN 0.500 nan 8.230 nan 0.000 0.508 528 E N 2.173 122.391 120.200 0.031 0.000 2.238 528 E HA 0.605 4.958 4.350 0.005 0.000 0.267 528 E C -0.070 176.546 176.600 0.026 0.000 0.887 528 E CA -0.263 56.148 56.400 0.020 0.000 0.769 528 E CB 1.081 30.760 29.700 -0.035 0.000 1.187 528 E HN 0.605 nan 8.360 nan 0.000 0.416 529 N N -0.207 118.522 118.700 0.048 0.000 2.818 529 N HA -0.145 4.598 4.740 0.005 0.000 0.250 529 N C -1.059 174.458 175.510 0.013 0.000 1.108 529 N CA 0.507 53.585 53.050 0.046 0.000 0.745 529 N CB -1.348 37.166 38.487 0.044 0.000 1.104 529 N HN 0.245 nan 8.380 nan 0.000 0.557 530 V N 1.742 121.660 119.914 0.007 0.000 2.555 530 V HA -0.095 4.028 4.120 0.005 0.000 0.299 530 V C 1.805 177.862 176.094 -0.061 0.000 1.012 530 V CA 1.236 63.526 62.300 -0.016 0.000 1.180 530 V CB -0.352 31.445 31.823 -0.043 0.000 0.887 530 V HN 0.396 nan 8.190 nan 0.000 0.476 531 I N 2.103 122.651 120.570 -0.038 0.000 3.856 531 I HA 0.760 4.933 4.170 0.005 0.000 0.330 531 I C 0.654 176.744 176.117 -0.044 0.000 1.546 531 I CA 0.211 61.466 61.300 -0.075 0.000 1.132 531 I CB 0.277 38.231 38.000 -0.076 0.000 1.157 531 I HN 0.755 nan 8.210 nan 0.000 0.440 532 G N 1.772 110.606 108.800 0.056 0.000 2.293 532 G HA2 0.075 4.038 3.960 0.005 0.000 0.282 532 G HA3 0.075 4.038 3.960 0.005 0.000 0.282 532 G C -1.629 173.343 174.900 0.120 0.000 1.299 532 G CA -0.318 44.864 45.100 0.136 0.000 1.018 532 G HN 0.541 nan 8.290 nan 0.000 0.478 533 Y N -2.419 117.899 120.300 0.031 0.000 2.581 533 Y HA 0.885 5.438 4.550 0.005 0.000 0.345 533 Y C -0.457 175.426 175.900 -0.028 0.000 1.036 533 Y CA -2.001 56.042 58.100 -0.094 0.000 1.042 533 Y CB 1.903 40.149 38.460 -0.357 0.000 1.289 533 Y HN 0.825 nan 8.280 nan 0.000 0.471 534 M N 3.740 123.458 119.600 0.197 0.000 2.101 534 M HA 0.596 5.078 4.480 0.005 0.000 0.340 534 M C -2.953 173.473 176.300 0.209 0.000 1.057 534 M CA -2.391 52.992 55.300 0.138 0.000 0.984 534 M CB 1.130 33.776 32.600 0.076 0.000 1.560 534 M HN 0.495 nan 8.290 nan 0.000 0.435 535 P HA 0.311 nan 4.420 nan 0.000 0.281 535 P C -1.276 176.086 177.300 0.104 0.000 1.286 535 P CA -0.169 63.041 63.100 0.183 0.000 0.772 535 P CB 0.254 32.071 31.700 0.195 0.000 0.862 536 I N 5.457 126.077 120.570 0.084 0.000 2.355 536 I HA 0.287 4.459 4.170 0.005 0.000 0.288 536 I C -2.129 174.016 176.117 0.047 0.000 0.999 536 I CA -3.304 58.031 61.300 0.058 0.000 1.163 536 I CB 0.876 38.907 38.000 0.052 0.000 1.316 536 I HN 0.121 nan 8.210 nan 0.000 0.454 537 P HA 0.014 nan 4.420 nan 0.000 0.263 537 P C -0.524 176.793 177.300 0.029 0.000 1.175 537 P CA 0.180 63.299 63.100 0.032 0.000 0.761 537 P CB 0.515 32.231 31.700 0.026 0.000 0.794 538 V N 3.832 123.761 119.914 0.026 0.000 2.350 538 V HA 0.574 4.697 4.120 0.005 0.000 0.285 538 V C 0.838 176.943 176.094 0.020 0.000 1.014 538 V CA -0.307 62.007 62.300 0.023 0.000 0.831 538 V CB 1.304 33.139 31.823 0.021 0.000 1.000 538 V HN 0.738 nan 8.190 nan 0.000 0.433 539 G N 2.640 111.452 108.800 0.020 0.000 2.552 539 G HA2 0.691 4.654 3.960 0.005 0.000 0.318 539 G HA3 0.691 4.654 3.960 0.005 0.000 0.318 539 G C -1.163 173.749 174.900 0.020 0.000 1.240 539 G CA -0.687 44.424 45.100 0.019 0.000 1.002 539 G HN 0.678 nan 8.290 nan 0.000 0.493 540 V N -0.895 119.031 119.914 0.021 0.000 2.841 540 V HA 0.818 4.941 4.120 0.005 0.000 0.310 540 V C -0.646 175.463 176.094 0.026 0.000 1.090 540 V CA -0.261 62.053 62.300 0.024 0.000 0.930 540 V CB 1.669 33.506 31.823 0.024 0.000 1.014 540 V HN 1.446 nan 8.190 nan 0.000 0.425 541 A N 3.969 126.808 122.820 0.031 0.000 2.386 541 A HA 1.075 5.398 4.320 0.005 0.000 0.311 541 A C 0.100 177.711 177.584 0.044 0.000 1.068 541 A CA 0.117 52.174 52.037 0.033 0.000 0.743 541 A CB 1.689 20.707 19.000 0.030 0.000 1.258 541 A HN 2.468 nan 8.150 nan 0.000 0.429 542 G N 0.951 109.776 108.800 0.041 0.000 2.340 542 G HA2 0.375 4.338 3.960 0.005 0.000 0.282 542 G HA3 0.375 4.338 3.960 0.005 0.000 0.282 542 G C -3.247 171.674 174.900 0.035 0.000 1.312 542 G CA -0.133 44.997 45.100 0.049 0.000 0.942 542 G HN 0.880 nan 8.290 nan 0.000 0.495 543 P HA 0.448 nan 4.420 nan 0.000 0.269 543 P C -0.705 176.636 177.300 0.069 0.000 1.215 543 P CA -0.198 62.928 63.100 0.044 0.000 0.780 543 P CB 1.434 33.142 31.700 0.013 0.000 0.898 544 L N 3.632 124.928 121.223 0.123 0.000 2.262 544 L HA 0.291 4.634 4.340 0.005 0.000 0.288 544 L C -0.626 176.345 176.870 0.168 0.000 1.035 544 L CA -0.530 54.398 54.840 0.146 0.000 0.820 544 L CB -0.068 42.104 42.059 0.187 0.000 1.204 544 L HN 0.337 nan 8.230 nan 0.000 0.424 545 C N 6.425 125.785 119.300 0.100 0.000 2.218 545 C HA 0.508 4.971 4.460 0.005 0.000 0.353 545 C C 0.028 175.083 174.990 0.108 0.000 1.070 545 C CA -0.703 58.362 59.018 0.078 0.000 1.497 545 C CB -1.299 26.465 27.740 0.041 0.000 1.951 545 C HN 0.683 nan 8.230 nan 0.000 0.493 546 L N 3.863 125.196 121.223 0.183 0.000 2.356 546 L HA 0.490 4.832 4.340 0.005 0.000 0.277 546 L C -0.107 176.879 176.870 0.193 0.000 0.996 546 L CA 0.533 55.488 54.840 0.192 0.000 0.822 546 L CB 0.841 43.042 42.059 0.238 0.000 1.256 546 L HN 0.622 nan 8.230 nan 0.000 0.413 547 D N 4.081 124.551 120.400 0.117 0.000 2.697 547 D HA -0.248 4.395 4.640 0.005 0.000 0.235 547 D C 0.022 176.368 176.300 0.077 0.000 1.167 547 D CA 1.344 55.401 54.000 0.095 0.000 0.656 547 D CB -0.561 40.306 40.800 0.111 0.000 1.025 547 D HN 0.957 nan 8.370 nan 0.000 0.419 548 E N -1.486 118.744 120.200 0.050 0.000 2.389 548 E HA -0.282 4.071 4.350 0.005 0.000 0.243 548 E C -0.004 176.584 176.600 -0.018 0.000 1.154 548 E CA 1.152 57.562 56.400 0.016 0.000 0.723 548 E CB -0.436 29.272 29.700 0.013 0.000 1.261 548 E HN 0.543 nan 8.360 nan 0.000 0.390 549 K N -0.266 120.111 120.400 -0.038 0.000 2.522 549 K HA 0.547 4.870 4.320 0.005 0.000 0.275 549 K C -0.821 175.623 176.600 -0.261 0.000 1.006 549 K CA -0.885 55.279 56.287 -0.205 0.000 0.890 549 K CB 1.916 34.219 32.500 -0.328 0.000 1.475 549 K HN -0.049 nan 8.250 nan 0.000 0.441 550 E N 0.838 120.761 120.200 -0.462 0.000 2.234 550 E HA 0.434 4.787 4.350 0.005 0.000 0.266 550 E C -1.554 174.740 176.600 -0.509 0.000 0.877 550 E CA -0.563 55.657 56.400 -0.301 0.000 0.758 550 E CB 1.444 31.054 29.700 -0.149 0.000 1.170 550 E HN 0.222 nan 8.360 nan 0.000 0.415 551 F N 1.192 121.143 119.950 0.002 0.000 2.532 551 F HA 0.314 4.844 4.527 0.005 0.000 0.321 551 F C 0.084 175.885 175.800 0.002 0.000 1.089 551 F CA -1.045 56.956 58.000 0.001 0.000 0.926 551 F CB 1.738 40.740 39.000 0.002 0.000 1.168 551 F HN 0.126 nan 8.300 nan 0.000 0.459 552 Q N 2.742 122.648 119.800 0.176 0.000 2.465 552 Q HA 0.325 4.668 4.340 0.005 0.000 0.237 552 Q C -0.688 175.376 176.000 0.107 0.000 1.051 552 Q CA -0.437 55.428 55.803 0.103 0.000 0.874 552 Q CB 1.556 30.329 28.738 0.058 0.000 1.207 552 Q HN 0.396 nan 8.270 nan 0.000 0.508 553 V N 6.369 126.339 119.914 0.093 0.000 2.427 553 V HA 0.198 4.321 4.120 0.005 0.000 0.268 553 V C -1.838 174.279 176.094 0.039 0.000 1.046 553 V CA -1.220 61.116 62.300 0.060 0.000 0.970 553 V CB 0.854 32.702 31.823 0.041 0.000 1.001 553 V HN 0.517 nan 8.190 nan 0.000 0.476 554 P HA 0.371 nan 4.420 nan 0.000 0.285 554 P C -0.992 176.322 177.300 0.024 0.000 1.259 554 P CA -0.394 62.721 63.100 0.025 0.000 0.794 554 P CB 1.050 32.763 31.700 0.022 0.000 0.940 555 M N 2.430 122.044 119.600 0.022 0.000 2.090 555 M HA 0.407 4.890 4.480 0.005 0.000 0.277 555 M C -0.329 175.985 176.300 0.023 0.000 0.935 555 M CA -0.705 54.608 55.300 0.022 0.000 0.966 555 M CB 2.420 35.029 32.600 0.014 0.000 1.635 555 M HN 0.279 nan 8.290 nan 0.000 0.446 556 A N 2.698 125.535 122.820 0.029 0.000 2.376 556 A HA 0.624 4.946 4.320 0.005 0.000 0.298 556 A C 0.042 177.642 177.584 0.028 0.000 1.271 556 A CA 0.038 52.094 52.037 0.031 0.000 0.926 556 A CB 0.238 19.260 19.000 0.037 0.000 1.141 556 A HN 0.779 nan 8.150 nan 0.000 0.539 557 T N 0.147 114.716 114.554 0.024 0.000 2.787 557 T HA 0.576 4.929 4.350 0.005 0.000 0.297 557 T C 0.309 175.022 174.700 0.021 0.000 1.221 557 T CA 0.455 62.567 62.100 0.020 0.000 1.006 557 T CB 1.963 70.839 68.868 0.014 0.000 1.328 557 T HN 0.467 nan 8.240 nan 0.000 0.509 558 T N 0.618 115.183 114.554 0.019 0.000 3.144 558 T HA 0.319 4.672 4.350 0.005 0.000 0.290 558 T C -0.345 174.365 174.700 0.016 0.000 0.966 558 T CA -0.161 61.950 62.100 0.018 0.000 0.907 558 T CB -0.164 68.715 68.868 0.019 0.000 1.152 558 T HN 0.561 nan 8.240 nan 0.000 0.532 559 E N 1.005 121.216 120.200 0.017 0.000 2.081 559 E HA 0.547 4.900 4.350 0.005 0.000 0.276 559 E C 0.476 177.089 176.600 0.023 0.000 0.950 559 E CA -0.676 55.736 56.400 0.020 0.000 0.776 559 E CB 0.821 30.535 29.700 0.024 0.000 1.094 559 E HN 0.409 nan 8.360 nan 0.000 0.402 560 G N 2.499 111.311 108.800 0.020 0.000 2.414 560 G HA2 0.066 4.029 3.960 0.005 0.000 0.236 560 G HA3 0.066 4.029 3.960 0.005 0.000 0.236 560 G C 0.593 175.508 174.900 0.026 0.000 1.293 560 G CA 0.109 45.221 45.100 0.019 0.000 0.869 560 G HN 0.950 nan 8.290 nan 0.000 0.556 561 C N 0.872 120.188 119.300 0.026 0.000 5.824 561 C HA -0.209 4.254 4.460 0.005 0.000 0.298 561 C C 2.359 177.379 174.990 0.049 0.000 2.179 561 C CA 0.582 59.620 59.018 0.034 0.000 1.933 561 C CB -1.960 25.799 27.740 0.033 0.000 2.949 561 C HN 0.837 nan 8.230 nan 0.000 0.415 562 L N 1.822 123.076 121.223 0.051 0.000 1.989 562 L HA -0.110 4.232 4.340 0.005 0.000 0.211 562 L C 2.333 179.229 176.870 0.044 0.000 1.071 562 L CA 2.845 57.722 54.840 0.060 0.000 0.749 562 L CB -0.628 41.452 42.059 0.035 0.000 0.890 562 L HN 0.392 nan 8.230 nan 0.000 0.431 563 V N -0.039 119.893 119.914 0.030 0.000 2.307 563 V HA -0.261 3.862 4.120 0.005 0.000 0.245 563 V C 2.797 178.910 176.094 0.030 0.000 1.045 563 V CA 1.591 63.906 62.300 0.026 0.000 1.024 563 V CB -1.603 30.233 31.823 0.021 0.000 0.651 563 V HN 0.607 nan 8.190 nan 0.000 0.449 564 A N -0.281 122.558 122.820 0.030 0.000 1.892 564 A HA -0.294 4.029 4.320 0.005 0.000 0.218 564 A C 2.584 180.191 177.584 0.038 0.000 1.188 564 A CA 2.591 54.646 52.037 0.029 0.000 0.631 564 A CB -0.947 18.067 19.000 0.024 0.000 0.822 564 A HN 0.492 nan 8.150 nan 0.000 0.447 565 S N -1.194 114.537 115.700 0.051 0.000 2.356 565 S HA -0.138 4.335 4.470 0.005 0.000 0.223 565 S C 2.039 176.681 174.600 0.069 0.000 1.032 565 S CA 2.154 60.394 58.200 0.067 0.000 1.005 565 S CB -0.641 62.619 63.200 0.101 0.000 0.867 565 S HN 0.635 nan 8.310 nan 0.000 0.449 566 T N 1.780 116.371 114.554 0.062 0.000 2.833 566 T HA -0.059 4.294 4.350 0.005 0.000 0.269 566 T C 1.705 176.428 174.700 0.039 0.000 1.054 566 T CA 1.320 63.448 62.100 0.046 0.000 1.135 566 T CB -0.564 68.317 68.868 0.021 0.000 0.869 566 T HN 0.559 nan 8.240 nan 0.000 0.466 567 N N 0.592 119.314 118.700 0.036 0.000 2.062 567 N HA -0.092 4.650 4.740 0.005 0.000 0.191 567 N C 2.260 177.789 175.510 0.033 0.000 1.042 567 N CA 0.557 53.626 53.050 0.032 0.000 0.845 567 N CB -0.017 38.486 38.487 0.028 0.000 1.024 567 N HN 0.136 nan 8.380 nan 0.000 0.424 568 R N 0.517 121.037 120.500 0.034 0.000 2.139 568 R HA -0.132 4.211 4.340 0.005 0.000 0.243 568 R C 1.954 178.275 176.300 0.035 0.000 1.145 568 R CA 1.740 57.860 56.100 0.034 0.000 0.976 568 R CB -0.525 29.797 30.300 0.037 0.000 0.866 568 R HN 0.303 nan 8.270 nan 0.000 0.449 569 G N -0.196 108.627 108.800 0.039 0.000 2.403 569 G HA2 -0.213 3.749 3.960 0.005 0.000 0.216 569 G HA3 -0.213 3.749 3.960 0.005 0.000 0.216 569 G C 1.624 176.542 174.900 0.031 0.000 1.154 569 G CA 0.658 45.780 45.100 0.037 0.000 0.784 569 G HN 0.393 nan 8.290 nan 0.000 0.538 570 C N 0.099 119.418 119.300 0.033 0.000 2.425 570 C HA 0.049 4.512 4.460 0.005 0.000 0.277 570 C C 2.833 177.842 174.990 0.031 0.000 1.280 570 C CA 0.862 59.900 59.018 0.034 0.000 1.744 570 C CB -0.621 27.143 27.740 0.040 0.000 1.989 570 C HN 0.469 nan 8.230 nan 0.000 0.491 571 R N 2.050 122.567 120.500 0.028 0.000 2.070 571 R HA -0.065 4.278 4.340 0.005 0.000 0.233 571 R C 2.211 178.524 176.300 0.022 0.000 1.137 571 R CA 2.325 58.439 56.100 0.024 0.000 0.945 571 R CB -1.069 29.244 30.300 0.023 0.000 0.845 571 R HN 0.404 nan 8.270 nan 0.000 0.430 572 A N 0.534 123.367 122.820 0.022 0.000 1.917 572 A HA -0.148 4.174 4.320 0.005 0.000 0.219 572 A C 2.368 179.963 177.584 0.018 0.000 1.182 572 A CA 1.896 53.944 52.037 0.019 0.000 0.633 572 A CB -0.706 18.305 19.000 0.018 0.000 0.819 572 A HN 0.414 nan 8.150 nan 0.000 0.448 573 I N -0.634 119.947 120.570 0.019 0.000 2.252 573 I HA -0.161 4.012 4.170 0.005 0.000 0.245 573 I C 2.729 178.860 176.117 0.022 0.000 1.102 573 I CA 1.020 62.331 61.300 0.018 0.000 1.385 573 I CB -0.798 37.214 38.000 0.021 0.000 1.064 573 I HN 0.395 nan 8.210 nan 0.000 0.414 574 G N 1.531 110.346 108.800 0.024 0.000 2.446 574 G HA2 -0.185 3.778 3.960 0.005 0.000 0.217 574 G HA3 -0.185 3.778 3.960 0.005 0.000 0.217 574 G C 1.538 176.449 174.900 0.018 0.000 1.168 574 G CA 0.415 45.528 45.100 0.022 0.000 0.771 574 G HN 0.305 nan 8.290 nan 0.000 0.551 575 L N 1.356 122.589 121.223 0.017 0.000 2.675 575 L HA 0.199 4.542 4.340 0.005 0.000 0.239 575 L C 2.119 179.000 176.870 0.017 0.000 1.151 575 L CA 0.270 55.119 54.840 0.016 0.000 0.905 575 L CB 0.055 42.123 42.059 0.015 0.000 1.057 575 L HN 0.319 nan 8.230 nan 0.000 0.435 576 G N -1.618 107.194 108.800 0.019 0.000 3.519 576 G HA2 0.378 4.341 3.960 0.005 0.000 0.269 576 G HA3 0.378 4.341 3.960 0.005 0.000 0.269 576 G C 1.086 176.000 174.900 0.024 0.000 1.028 576 G CA 0.422 45.535 45.100 0.022 0.000 0.809 576 G HN 0.356 nan 8.290 nan 0.000 0.521 577 G N -1.109 107.705 108.800 0.022 0.000 2.176 577 G HA2 0.291 4.254 3.960 0.005 0.000 0.232 577 G HA3 0.291 4.254 3.960 0.005 0.000 0.232 577 G C 1.049 175.965 174.900 0.026 0.000 0.986 577 G CA 0.611 45.725 45.100 0.023 0.000 0.643 577 G HN 2.172 nan 8.290 nan 0.000 0.522 578 G N -1.016 107.800 108.800 0.027 0.000 2.757 578 G HA2 0.474 4.437 3.960 0.005 0.000 0.638 578 G HA3 0.474 4.437 3.960 0.005 0.000 0.638 578 G C 0.035 174.955 174.900 0.033 0.000 1.344 578 G CA 0.845 45.964 45.100 0.032 0.000 0.855 578 G HN 2.270 nan 8.290 nan 0.000 0.537 579 A N -0.612 122.232 122.820 0.040 0.000 2.354 579 A HA 0.960 5.283 4.320 0.005 0.000 0.321 579 A C 0.175 177.785 177.584 0.043 0.000 1.125 579 A CA 0.498 52.555 52.037 0.033 0.000 0.799 579 A CB 1.845 20.858 19.000 0.023 0.000 1.293 579 A HN 1.872 nan 8.150 nan 0.000 0.452 580 S N 0.238 115.960 115.700 0.036 0.000 2.513 580 S HA 0.802 5.275 4.470 0.005 0.000 0.299 580 S C -0.260 174.358 174.600 0.030 0.000 1.087 580 S CA -0.273 57.951 58.200 0.041 0.000 1.012 580 S CB 1.520 64.748 63.200 0.046 0.000 1.044 580 S HN 1.413 nan 8.310 nan 0.000 0.485 581 S N 2.553 118.270 115.700 0.029 0.000 2.588 581 S HA 0.804 5.277 4.470 0.005 0.000 0.275 581 S C -1.556 173.052 174.600 0.014 0.000 1.130 581 S CA -1.086 57.123 58.200 0.015 0.000 0.855 581 S CB 1.572 64.774 63.200 0.004 0.000 1.116 581 S HN 0.517 nan 8.310 nan 0.000 0.472 582 R N 1.060 121.563 120.500 0.006 0.000 2.564 582 R HA 0.464 4.807 4.340 0.005 0.000 0.284 582 R C -1.607 174.689 176.300 -0.006 0.000 1.031 582 R CA -0.661 55.441 56.100 0.003 0.000 0.904 582 R CB 1.937 32.239 30.300 0.004 0.000 1.199 582 R HN 0.630 nan 8.270 nan 0.000 0.443 583 V N 5.397 125.307 119.914 -0.006 0.000 2.408 583 V HA 0.140 4.263 4.120 0.005 0.000 0.267 583 V C 1.684 177.769 176.094 -0.014 0.000 1.047 583 V CA 0.011 62.304 62.300 -0.011 0.000 0.937 583 V CB 0.895 32.713 31.823 -0.007 0.000 0.999 583 V HN 0.637 nan 8.190 nan 0.000 0.472 584 L N 4.116 125.325 121.223 -0.023 0.000 2.209 584 L HA 0.419 4.762 4.340 0.005 0.000 0.207 584 L C 0.955 177.805 176.870 -0.032 0.000 1.094 584 L CA 0.985 55.806 54.840 -0.031 0.000 0.790 584 L CB -0.096 41.935 42.059 -0.047 0.000 0.932 584 L HN 0.749 nan 8.230 nan 0.000 0.447 585 A N -0.958 121.845 122.820 -0.029 0.000 2.608 585 A HA 0.585 4.908 4.320 0.005 0.000 0.292 585 A C -1.944 175.631 177.584 -0.014 0.000 1.066 585 A CA -0.458 51.564 52.037 -0.026 0.000 0.676 585 A CB 1.732 20.708 19.000 -0.040 0.000 1.277 585 A HN -0.043 nan 8.150 nan 0.000 0.413 586 D N -0.448 119.949 120.400 -0.005 0.000 2.736 586 D HA 0.602 5.245 4.640 0.005 0.000 0.243 586 D C -0.480 175.830 176.300 0.018 0.000 1.304 586 D CA 0.884 54.888 54.000 0.007 0.000 0.934 586 D CB 1.682 42.490 40.800 0.013 0.000 1.382 586 D HN 1.459 nan 8.370 nan 0.000 0.571 587 G N 2.257 111.071 108.800 0.023 0.000 2.289 587 G HA2 0.390 4.353 3.960 0.005 0.000 0.315 587 G HA3 0.390 4.353 3.960 0.005 0.000 0.315 587 G C -1.195 173.732 174.900 0.046 0.000 1.587 587 G CA -0.906 44.217 45.100 0.038 0.000 0.949 587 G HN 0.370 nan 8.290 nan 0.000 0.626 588 M N 2.341 121.982 119.600 0.069 0.000 2.288 588 M HA 0.794 5.277 4.480 0.005 0.000 0.334 588 M C 0.669 177.031 176.300 0.103 0.000 1.150 588 M CA -0.419 54.928 55.300 0.078 0.000 1.118 588 M CB 1.180 33.831 32.600 0.085 0.000 1.501 588 M HN 0.860 nan 8.290 nan 0.000 0.462 589 T N 1.533 116.148 114.554 0.102 0.000 2.916 589 T HA 0.886 5.239 4.350 0.005 0.000 0.292 589 T C -1.019 173.777 174.700 0.160 0.000 1.064 589 T CA -0.978 61.202 62.100 0.134 0.000 1.011 589 T CB 1.669 70.591 68.868 0.091 0.000 1.152 589 T HN 0.743 nan 8.240 nan 0.000 0.510 590 R N 0.014 120.651 120.500 0.228 0.000 2.510 590 R HA 0.643 4.986 4.340 0.005 0.000 0.287 590 R C -0.647 175.853 176.300 0.334 0.000 1.084 590 R CA -0.469 55.766 56.100 0.225 0.000 0.934 590 R CB 1.524 31.928 30.300 0.174 0.000 1.201 590 R HN 1.158 nan 8.270 nan 0.000 0.431 591 G N 5.648 114.638 108.800 0.316 0.000 3.302 591 G HA2 0.380 4.343 3.960 0.005 0.000 0.338 591 G HA3 0.380 4.343 3.960 0.005 0.000 0.338 591 G C -2.556 172.563 174.900 0.367 0.000 1.405 591 G CA -1.237 44.124 45.100 0.436 0.000 1.090 591 G HN 0.455 nan 8.290 nan 0.000 0.482 592 P HA 0.263 nan 4.420 nan 0.000 0.274 592 P C -0.116 177.227 177.300 0.073 0.000 1.246 592 P CA -0.244 62.955 63.100 0.165 0.000 0.795 592 P CB 1.936 33.706 31.700 0.116 0.000 1.006 593 V N 1.359 121.247 119.914 -0.044 0.000 2.427 593 V HA 0.386 4.509 4.120 0.005 0.000 0.286 593 V C 0.581 176.537 176.094 -0.231 0.000 1.034 593 V CA -0.563 61.542 62.300 -0.325 0.000 0.893 593 V CB 1.662 33.310 31.823 -0.292 0.000 0.982 593 V HN 0.311 nan 8.190 nan 0.000 0.452 594 V N 4.856 124.590 119.914 -0.300 0.000 2.962 594 V HA 0.666 4.789 4.120 0.005 0.000 0.313 594 V C -0.361 175.601 176.094 -0.219 0.000 1.099 594 V CA -0.784 61.398 62.300 -0.196 0.000 0.971 594 V CB 2.663 34.403 31.823 -0.138 0.000 1.028 594 V HN 0.926 nan 8.190 nan 0.000 0.430 595 R N 2.190 122.591 120.500 -0.164 0.000 2.807 595 R HA 0.845 5.188 4.340 0.005 0.000 0.276 595 R C -1.758 174.472 176.300 -0.118 0.000 0.979 595 R CA -0.430 55.588 56.100 -0.138 0.000 0.928 595 R CB 1.945 32.183 30.300 -0.103 0.000 1.191 595 R HN 0.513 nan 8.270 nan 0.000 0.471 596 L N 2.554 123.719 121.223 -0.097 0.000 2.327 596 L HA 0.553 4.896 4.340 0.005 0.000 0.258 596 L C -1.850 174.993 176.870 -0.045 0.000 1.024 596 L CA -2.095 52.701 54.840 -0.073 0.000 0.825 596 L CB 2.095 44.102 42.059 -0.087 0.000 1.386 596 L HN 0.486 nan 8.230 nan 0.000 0.417 597 P HA -0.060 nan 4.420 nan 0.000 0.214 597 P C -0.296 176.996 177.300 -0.014 0.000 1.163 597 P CA 1.321 64.414 63.100 -0.013 0.000 0.883 597 P CB 0.277 31.978 31.700 0.001 0.000 0.788 598 R N -2.343 118.149 120.500 -0.013 0.000 2.854 598 R HA 0.550 4.893 4.340 0.005 0.000 0.271 598 R C 0.985 177.273 176.300 -0.021 0.000 0.994 598 R CA -0.522 55.571 56.100 -0.012 0.000 0.945 598 R CB 0.506 30.804 30.300 -0.002 0.000 1.194 598 R HN -0.101 nan 8.270 nan 0.000 0.476 599 A N 0.443 123.252 122.820 -0.017 0.000 1.972 599 A HA -0.146 4.177 4.320 0.005 0.000 0.219 599 A C 1.857 179.428 177.584 -0.021 0.000 1.169 599 A CA 1.629 53.653 52.037 -0.022 0.000 0.635 599 A CB -0.675 18.317 19.000 -0.012 0.000 0.810 599 A HN 0.728 nan 8.150 nan 0.000 0.446 600 C N -0.296 118.998 119.300 -0.010 0.000 2.419 600 C HA -0.079 4.384 4.460 0.005 0.000 0.281 600 C C 2.220 177.208 174.990 -0.005 0.000 1.336 600 C CA 0.961 59.977 59.018 -0.002 0.000 1.770 600 C CB -1.061 26.684 27.740 0.009 0.000 1.929 600 C HN 0.587 nan 8.230 nan 0.000 0.509 601 D N 0.581 120.973 120.400 -0.014 0.000 2.120 601 D HA -0.051 4.592 4.640 0.005 0.000 0.202 601 D C 2.270 178.514 176.300 -0.092 0.000 0.972 601 D CA 1.156 55.141 54.000 -0.024 0.000 0.837 601 D CB -0.453 40.340 40.800 -0.011 0.000 0.989 601 D HN 0.386 nan 8.370 nan 0.000 0.469 602 S N 1.364 117.006 115.700 -0.096 0.000 2.359 602 S HA -0.216 4.257 4.470 0.005 0.000 0.223 602 S C 2.219 176.747 174.600 -0.120 0.000 1.039 602 S CA 1.402 59.523 58.200 -0.131 0.000 1.042 602 S CB -0.420 62.722 63.200 -0.096 0.000 0.915 602 S HN 0.370 nan 8.310 nan 0.000 0.439 603 A N 1.500 124.279 122.820 -0.068 0.000 1.903 603 A HA -0.271 4.052 4.320 0.005 0.000 0.219 603 A C 2.111 179.675 177.584 -0.033 0.000 1.191 603 A CA 2.103 54.116 52.037 -0.041 0.000 0.638 603 A CB -0.849 18.141 19.000 -0.017 0.000 0.823 603 A HN 0.654 nan 8.150 nan 0.000 0.451 604 E N -0.336 119.848 120.200 -0.027 0.000 2.058 604 E HA -0.152 4.201 4.350 0.005 0.000 0.194 604 E C 1.889 178.466 176.600 -0.038 0.000 0.997 604 E CA 1.644 58.059 56.400 0.025 0.000 0.801 604 E CB -0.193 29.560 29.700 0.088 0.000 0.746 604 E HN 0.331 nan 8.360 nan 0.000 0.450 605 V N 1.597 121.323 119.914 -0.314 0.000 2.332 605 V HA -0.277 3.846 4.120 0.005 0.000 0.248 605 V C 2.563 178.581 176.094 -0.126 0.000 1.055 605 V CA 2.217 64.181 62.300 -0.561 0.000 1.038 605 V CB -0.653 30.713 31.823 -0.761 0.000 0.651 605 V HN 0.308 nan 8.190 nan 0.000 0.450 606 K N 0.443 120.786 120.400 -0.095 0.000 2.032 606 K HA -0.223 4.099 4.320 0.005 0.000 0.209 606 K C 2.212 178.825 176.600 0.021 0.000 1.048 606 K CA 1.782 58.047 56.287 -0.038 0.000 0.927 606 K CB -0.393 32.074 32.500 -0.055 0.000 0.712 606 K HN 0.422 nan 8.250 nan 0.000 0.441 607 A N 0.372 123.218 122.820 0.044 0.000 1.933 607 A HA -0.197 4.126 4.320 0.005 0.000 0.218 607 A C 1.918 179.574 177.584 0.121 0.000 1.175 607 A CA 1.491 53.568 52.037 0.067 0.000 0.628 607 A CB -1.030 18.015 19.000 0.077 0.000 0.814 607 A HN 0.735 nan 8.150 nan 0.000 0.444 608 W N 0.537 121.844 121.300 0.012 0.000 2.354 608 W HA -0.143 4.518 4.660 0.003 0.000 0.315 608 W C 1.744 178.281 176.519 0.031 0.000 1.206 608 W CA 1.886 59.273 57.345 0.069 0.000 1.290 608 W CB -0.376 29.205 29.460 0.202 0.000 1.152 608 W HN 0.234 nan 8.180 nan 0.000 0.489 609 L N 0.552 121.943 121.223 0.280 0.000 2.261 609 L HA -0.215 4.128 4.340 0.005 0.000 0.216 609 L C 1.942 178.791 176.870 -0.036 0.000 1.114 609 L CA 1.528 56.432 54.840 0.107 0.000 0.777 609 L CB -0.624 41.522 42.059 0.144 0.000 0.910 609 L HN 0.121 nan 8.230 nan 0.000 0.440 610 E N -0.976 119.197 120.200 -0.045 0.000 2.478 610 E HA -0.021 4.332 4.350 0.005 0.000 0.194 610 E C 0.879 177.414 176.600 -0.108 0.000 1.045 610 E CA 0.244 56.600 56.400 -0.074 0.000 0.868 610 E CB 0.160 29.827 29.700 -0.054 0.000 0.885 610 E HN 0.455 nan 8.360 nan 0.000 0.505 611 T N -1.090 113.364 114.554 -0.166 0.000 2.899 611 T HA 0.081 4.434 4.350 0.005 0.000 0.295 611 T C 1.493 176.089 174.700 -0.175 0.000 1.033 611 T CA -0.150 61.845 62.100 -0.174 0.000 1.084 611 T CB 1.726 70.453 68.868 -0.235 0.000 0.979 611 T HN -0.015 nan 8.240 nan 0.000 0.532 612 S N 1.795 117.427 115.700 -0.114 0.000 2.382 612 S HA -0.177 4.296 4.470 0.005 0.000 0.228 612 S C 1.774 176.333 174.600 -0.069 0.000 1.027 612 S CA 0.984 59.149 58.200 -0.058 0.000 0.991 612 S CB -0.516 62.657 63.200 -0.043 0.000 0.823 612 S HN 0.892 nan 8.310 nan 0.000 0.469 613 E N 2.205 122.318 120.200 -0.145 0.000 2.072 613 E HA -0.026 4.327 4.350 0.005 0.000 0.191 613 E C 2.274 178.665 176.600 -0.348 0.000 0.985 613 E CA 1.225 57.525 56.400 -0.167 0.000 0.801 613 E CB -1.447 28.181 29.700 -0.120 0.000 0.750 613 E HN 0.567 nan 8.360 nan 0.000 0.452 614 G N 1.064 109.452 108.800 -0.687 0.000 2.446 614 G HA2 -0.307 3.656 3.960 0.005 0.000 0.217 614 G HA3 -0.307 3.656 3.960 0.005 0.000 0.217 614 G C 1.423 175.845 174.900 -0.797 0.000 1.168 614 G CA 0.918 45.135 45.100 -1.471 0.000 0.771 614 G HN 0.305 nan 8.290 nan 0.000 0.551 615 F N 2.467 122.119 119.950 -0.496 0.000 2.171 615 F HA 0.103 4.633 4.527 0.005 0.000 0.300 615 F C 2.719 178.429 175.800 -0.150 0.000 1.090 615 F CA 1.121 58.966 58.000 -0.257 0.000 1.293 615 F CB -0.223 38.658 39.000 -0.198 0.000 1.013 615 F HN 0.229 nan 8.300 nan 0.000 0.486 616 A N 0.041 122.723 122.820 -0.230 0.000 1.902 616 A HA -0.139 4.183 4.320 0.005 0.000 0.217 616 A C 2.359 179.829 177.584 -0.190 0.000 1.181 616 A CA 2.025 53.948 52.037 -0.189 0.000 0.623 616 A CB -1.593 17.375 19.000 -0.052 0.000 0.818 616 A HN 0.479 nan 8.150 nan 0.000 0.443 617 V N -0.914 118.910 119.914 -0.150 0.000 2.453 617 V HA -0.133 3.990 4.120 0.005 0.000 0.247 617 V C 2.024 178.118 176.094 0.001 0.000 1.048 617 V CA 1.786 64.075 62.300 -0.018 0.000 1.049 617 V CB -0.581 31.290 31.823 0.081 0.000 0.672 617 V HN 0.407 nan 8.190 nan 0.000 0.457 618 I N 0.824 121.348 120.570 -0.076 0.000 2.252 618 I HA -0.162 4.011 4.170 0.005 0.000 0.245 618 I C 2.561 178.647 176.117 -0.050 0.000 1.102 618 I CA 2.297 63.603 61.300 0.011 0.000 1.385 618 I CB -1.256 36.741 38.000 -0.006 0.000 1.064 618 I HN 0.476 nan 8.210 nan 0.000 0.414 619 K N 1.126 121.304 120.400 -0.371 0.000 2.057 619 K HA -0.236 4.087 4.320 0.005 0.000 0.207 619 K C 2.099 178.688 176.600 -0.018 0.000 1.049 619 K CA 1.658 57.763 56.287 -0.304 0.000 0.931 619 K CB -0.074 32.071 32.500 -0.593 0.000 0.714 619 K HN 0.255 nan 8.250 nan 0.000 0.440 620 E N -0.052 120.129 120.200 -0.032 0.000 2.058 620 E HA -0.230 4.123 4.350 0.005 0.000 0.194 620 E C 1.822 178.467 176.600 0.075 0.000 0.997 620 E CA 1.247 57.666 56.400 0.032 0.000 0.801 620 E CB -0.189 29.527 29.700 0.028 0.000 0.746 620 E HN 0.446 nan 8.360 nan 0.000 0.450 621 A N 0.599 123.476 122.820 0.095 0.000 1.883 621 A HA -0.202 4.121 4.320 0.005 0.000 0.217 621 A C 2.038 179.687 177.584 0.109 0.000 1.186 621 A CA 1.497 53.596 52.037 0.104 0.000 0.624 621 A CB -0.984 18.098 19.000 0.136 0.000 0.822 621 A HN 0.508 nan 8.150 nan 0.000 0.444 622 F N 1.313 121.286 119.950 0.038 0.000 2.075 622 F HA -0.193 4.337 4.527 0.005 0.000 0.297 622 F C 1.780 177.602 175.800 0.036 0.000 1.113 622 F CA 2.235 60.263 58.000 0.048 0.000 1.218 622 F CB -0.208 38.856 39.000 0.107 0.000 0.984 622 F HN 0.254 nan 8.300 nan 0.000 0.472 623 D N -0.402 120.187 120.400 0.315 0.000 2.219 623 D HA -0.134 4.509 4.640 0.005 0.000 0.205 623 D C 2.384 178.719 176.300 0.058 0.000 0.970 623 D CA 1.435 55.558 54.000 0.205 0.000 0.851 623 D CB -0.600 40.302 40.800 0.170 0.000 0.943 623 D HN 0.404 nan 8.370 nan 0.000 0.488 624 S N -0.664 115.054 115.700 0.030 0.000 2.595 624 S HA -0.054 4.419 4.470 0.005 0.000 0.235 624 S C 1.762 176.341 174.600 -0.036 0.000 0.974 624 S CA 0.690 58.890 58.200 -0.001 0.000 0.942 624 S CB -0.120 63.084 63.200 0.008 0.000 0.766 624 S HN 0.015 nan 8.310 nan 0.000 0.536 625 T N 1.224 115.729 114.554 -0.081 0.000 2.896 625 T HA 0.184 4.537 4.350 0.005 0.000 0.263 625 T C 0.816 175.471 174.700 -0.075 0.000 1.050 625 T CA 1.087 63.112 62.100 -0.124 0.000 1.140 625 T CB -0.090 68.609 68.868 -0.281 0.000 0.877 625 T HN 0.584 nan 8.240 nan 0.000 0.457 626 S N -1.156 114.519 115.700 -0.042 0.000 2.656 626 S HA 0.471 4.944 4.470 0.005 0.000 0.273 626 S C 0.329 174.920 174.600 -0.015 0.000 1.168 626 S CA -0.805 57.398 58.200 0.005 0.000 0.817 626 S CB 1.416 64.653 63.200 0.061 0.000 1.146 626 S HN 0.104 nan 8.310 nan 0.000 0.475 627 R N -0.179 120.287 120.500 -0.057 0.000 2.148 627 R HA 0.132 4.475 4.340 0.005 0.000 0.223 627 R C 0.607 176.619 176.300 -0.480 0.000 1.088 627 R CA 1.602 57.523 56.100 -0.299 0.000 0.985 627 R CB -0.237 29.798 30.300 -0.443 0.000 0.880 627 R HN 0.698 nan 8.270 nan 0.000 0.451 628 F N -0.432 119.542 119.950 0.040 0.000 2.704 628 F HA 0.376 4.906 4.527 0.004 0.000 0.304 628 F C 0.688 176.545 175.800 0.095 0.000 1.094 628 F CA -0.402 57.632 58.000 0.057 0.000 1.275 628 F CB 0.409 39.438 39.000 0.048 0.000 1.073 628 F HN -0.091 nan 8.300 nan 0.000 0.586 629 A N 1.905 124.865 122.820 0.234 0.000 2.489 629 A HA 0.378 4.701 4.320 0.005 0.000 0.289 629 A C 0.405 178.174 177.584 0.308 0.000 1.216 629 A CA 0.011 52.226 52.037 0.298 0.000 0.883 629 A CB -0.445 18.661 19.000 0.176 0.000 1.110 629 A HN 0.374 nan 8.150 nan 0.000 0.523 630 R N 2.783 123.456 120.500 0.288 0.000 2.513 630 R HA 0.215 4.558 4.340 0.005 0.000 0.283 630 R C -1.054 175.334 176.300 0.146 0.000 1.535 630 R CA -0.827 55.393 56.100 0.201 0.000 1.315 630 R CB 1.115 31.499 30.300 0.139 0.000 1.163 630 R HN 0.688 nan 8.270 nan 0.000 0.573 631 L N 3.058 124.332 121.223 0.086 0.000 2.660 631 L HA -0.081 4.262 4.340 0.005 0.000 0.272 631 L C 0.537 177.454 176.870 0.078 0.000 1.194 631 L CA 1.165 55.925 54.840 -0.132 0.000 0.945 631 L CB 0.352 42.193 42.059 -0.363 0.000 1.212 631 L HN 0.557 nan 8.230 nan 0.000 0.490 632 Q N 3.908 123.736 119.800 0.046 0.000 3.038 632 Q HA 0.189 4.532 4.340 0.005 0.000 0.231 632 Q C 0.074 176.101 176.000 0.045 0.000 1.160 632 Q CA 0.011 55.847 55.803 0.054 0.000 0.391 632 Q CB 0.115 28.858 28.738 0.009 0.000 5.612 632 Q HN 0.718 nan 8.270 nan 0.000 0.328 633 K N -0.108 120.253 120.400 -0.065 0.000 2.202 633 K HA 0.289 4.611 4.320 0.005 0.000 0.238 633 K C -0.889 175.676 176.600 -0.059 0.000 1.070 633 K CA -0.281 55.911 56.287 -0.158 0.000 0.859 633 K CB 0.263 32.690 32.500 -0.122 0.000 1.140 633 K HN 0.202 nan 8.250 nan 0.000 0.515 634 L N 1.036 122.205 121.223 -0.091 0.000 2.541 634 L HA 0.219 4.562 4.340 0.005 0.000 0.266 634 L C -1.828 175.035 176.870 -0.012 0.000 0.966 634 L CA -0.326 54.476 54.840 -0.064 0.000 0.871 634 L CB 1.414 43.464 42.059 -0.015 0.000 1.232 634 L HN 0.837 nan 8.230 nan 0.000 0.408 635 H N 2.257 121.302 119.070 -0.041 0.000 2.556 635 H HA 0.673 5.232 4.556 0.004 0.000 0.310 635 H C -0.421 174.979 175.328 0.120 0.000 1.057 635 H CA 0.062 56.131 56.048 0.036 0.000 1.264 635 H CB 0.888 30.684 29.762 0.056 0.000 1.404 635 H HN 0.675 nan 8.280 nan 0.000 0.462 636 T N 1.549 115.933 114.554 -0.283 0.000 2.929 636 T HA 0.566 4.919 4.350 0.005 0.000 0.284 636 T C -0.273 174.272 174.700 -0.258 0.000 1.014 636 T CA -1.060 60.934 62.100 -0.177 0.000 1.051 636 T CB 1.586 70.377 68.868 -0.127 0.000 1.028 636 T HN 0.462 nan 8.240 nan 0.000 0.485 637 S N 1.258 116.855 115.700 -0.173 0.000 2.668 637 S HA 0.540 5.013 4.470 0.005 0.000 0.277 637 S C -1.009 173.556 174.600 -0.058 0.000 1.170 637 S CA -0.841 57.263 58.200 -0.160 0.000 0.994 637 S CB 0.448 63.487 63.200 -0.269 0.000 1.051 637 S HN 0.733 nan 8.310 nan 0.000 0.484 638 I N 3.623 124.173 120.570 -0.033 0.000 2.385 638 I HA 0.626 4.799 4.170 0.005 0.000 0.294 638 I C 0.216 176.355 176.117 0.036 0.000 0.988 638 I CA -0.450 60.852 61.300 0.004 0.000 1.265 638 I CB 1.657 39.642 38.000 -0.025 0.000 1.388 638 I HN 0.771 nan 8.210 nan 0.000 0.480 639 A N 5.264 128.133 122.820 0.083 0.000 2.815 639 A HA 0.657 4.980 4.320 0.005 0.000 0.318 639 A C 0.381 177.996 177.584 0.051 0.000 1.186 639 A CA 0.113 52.200 52.037 0.083 0.000 0.754 639 A CB 0.295 19.403 19.000 0.179 0.000 1.151 639 A HN 1.056 nan 8.150 nan 0.000 0.452 640 G N 2.766 111.578 108.800 0.019 0.000 2.591 640 G HA2 -0.379 3.584 3.960 0.005 0.000 0.298 640 G HA3 -0.379 3.584 3.960 0.005 0.000 0.298 640 G C 1.037 175.930 174.900 -0.011 0.000 1.195 640 G CA 0.806 45.909 45.100 0.005 0.000 0.989 640 G HN 1.613 nan 8.290 nan 0.000 0.551 641 R N 1.299 121.788 120.500 -0.019 0.000 2.320 641 R HA 0.211 4.554 4.340 0.005 0.000 0.211 641 R C 0.141 176.398 176.300 -0.073 0.000 0.931 641 R CA 0.486 56.561 56.100 -0.042 0.000 1.071 641 R CB -0.250 30.029 30.300 -0.035 0.000 1.025 641 R HN 0.352 nan 8.270 nan 0.000 0.495 642 N N 1.102 119.762 118.700 -0.066 0.000 2.509 642 N HA 0.298 5.041 4.740 0.005 0.000 0.287 642 N C -1.542 173.857 175.510 -0.186 0.000 1.121 642 N CA -0.560 52.399 53.050 -0.152 0.000 0.977 642 N CB 1.655 40.089 38.487 -0.090 0.000 1.167 642 N HN 0.084 nan 8.380 nan 0.000 0.476 643 L N 2.569 123.582 121.223 -0.351 0.000 2.441 643 L HA 0.437 4.780 4.340 0.005 0.000 0.270 643 L C -1.864 174.737 176.870 -0.448 0.000 0.973 643 L CA -0.617 54.057 54.840 -0.276 0.000 0.842 643 L CB 0.646 42.587 42.059 -0.197 0.000 1.239 643 L HN 0.455 nan 8.230 nan 0.000 0.406 644 Y N 5.773 125.938 120.300 -0.225 0.000 2.335 644 Y HA 0.579 5.131 4.550 0.004 0.000 0.339 644 Y C 0.033 175.847 175.900 -0.144 0.000 0.987 644 Y CA -0.513 57.428 58.100 -0.266 0.000 1.140 644 Y CB 1.111 39.143 38.460 -0.714 0.000 1.173 644 Y HN 0.381 nan 8.280 nan 0.000 0.486 645 I N 4.409 125.071 120.570 0.154 0.000 2.355 645 I HA 0.394 4.567 4.170 0.005 0.000 0.288 645 I C -0.087 176.248 176.117 0.362 0.000 0.999 645 I CA -0.792 60.609 61.300 0.170 0.000 1.163 645 I CB 1.426 39.490 38.000 0.107 0.000 1.316 645 I HN 0.463 nan 8.210 nan 0.000 0.454 646 R N 6.059 126.765 120.500 0.343 0.000 2.198 646 R HA 0.433 4.776 4.340 0.005 0.000 0.339 646 R C -1.371 175.030 176.300 0.168 0.000 1.020 646 R CA -0.485 55.827 56.100 0.353 0.000 0.864 646 R CB 0.537 31.024 30.300 0.311 0.000 1.105 646 R HN 0.336 nan 8.270 nan 0.000 0.463 647 F N 2.487 122.520 119.950 0.139 0.000 2.404 647 F HA 0.254 4.784 4.527 0.005 0.000 0.345 647 F C 0.468 176.270 175.800 0.002 0.000 1.110 647 F CA -0.191 57.834 58.000 0.042 0.000 1.130 647 F CB 1.653 40.697 39.000 0.074 0.000 1.129 647 F HN 0.397 nan 8.300 nan 0.000 0.500 648 Q N 2.486 122.326 119.800 0.067 0.000 2.321 648 Q HA 0.627 4.970 4.340 0.005 0.000 0.270 648 Q C -1.177 174.816 176.000 -0.011 0.000 1.032 648 Q CA -0.383 55.446 55.803 0.043 0.000 0.784 648 Q CB 1.896 30.647 28.738 0.023 0.000 1.264 648 Q HN 0.688 nan 8.270 nan 0.000 0.448 649 S N 2.400 118.134 115.700 0.057 0.000 2.579 649 S HA 0.622 5.095 4.470 0.005 0.000 0.272 649 S C -1.072 173.605 174.600 0.129 0.000 1.141 649 S CA -0.802 57.454 58.200 0.093 0.000 0.843 649 S CB 1.090 64.409 63.200 0.198 0.000 1.122 649 S HN 0.642 nan 8.310 nan 0.000 0.468 650 R N 1.116 121.696 120.500 0.134 0.000 2.668 650 R HA 0.521 4.864 4.340 0.005 0.000 0.268 650 R C 0.259 176.652 176.300 0.154 0.000 1.232 650 R CA 0.108 56.280 56.100 0.121 0.000 1.166 650 R CB 0.186 30.559 30.300 0.121 0.000 1.179 650 R HN 0.918 nan 8.270 nan 0.000 0.606 651 S N -2.457 113.312 115.700 0.115 0.000 2.586 651 S HA 0.211 4.684 4.470 0.005 0.000 0.218 651 S C 0.600 175.137 174.600 -0.104 0.000 0.761 651 S CA 0.094 58.346 58.200 0.088 0.000 0.999 651 S CB -0.401 62.835 63.200 0.059 0.000 1.634 651 S HN 1.066 nan 8.310 nan 0.000 0.482 652 G N 2.973 111.727 108.800 -0.077 0.000 2.634 652 G HA2 -0.320 3.643 3.960 0.005 0.000 0.309 652 G HA3 -0.320 3.643 3.960 0.005 0.000 0.309 652 G C -0.026 174.746 174.900 -0.213 0.000 1.265 652 G CA 0.822 45.750 45.100 -0.287 0.000 0.998 652 G HN 0.562 nan 8.290 nan 0.000 0.551 653 D N 2.076 122.307 120.400 -0.282 0.000 2.358 653 D HA 0.451 5.093 4.640 0.005 0.000 0.224 653 D C 0.979 177.181 176.300 -0.163 0.000 1.123 653 D CA 0.757 54.654 54.000 -0.172 0.000 0.833 653 D CB 0.278 40.992 40.800 -0.143 0.000 0.946 653 D HN 0.728 nan 8.370 nan 0.000 0.505 654 A N 0.845 123.554 122.820 -0.185 0.000 2.303 654 A HA 0.311 4.634 4.320 0.005 0.000 0.317 654 A C 1.147 178.683 177.584 -0.080 0.000 1.149 654 A CA -0.529 51.429 52.037 -0.131 0.000 0.822 654 A CB 1.474 20.391 19.000 -0.139 0.000 1.131 654 A HN 0.049 nan 8.150 nan 0.000 0.493 655 M N 1.678 121.242 119.600 -0.060 0.000 2.296 655 M HA -0.006 4.477 4.480 0.005 0.000 0.265 655 M C 1.403 177.701 176.300 -0.003 0.000 1.064 655 M CA 2.161 57.441 55.300 -0.034 0.000 1.109 655 M CB -0.618 31.961 32.600 -0.034 0.000 1.396 655 M HN 1.625 nan 8.290 nan 0.000 0.430 656 G N 0.586 109.384 108.800 -0.005 0.000 2.168 656 G HA2 -0.359 3.603 3.960 0.005 0.000 0.263 656 G HA3 -0.359 3.603 3.960 0.005 0.000 0.263 656 G C 0.662 175.590 174.900 0.046 0.000 0.977 656 G CA 0.908 46.024 45.100 0.026 0.000 0.659 656 G HN 0.497 nan 8.290 nan 0.000 0.533 657 M N 0.689 120.311 119.600 0.037 0.000 2.108 657 M HA 0.004 4.487 4.480 0.005 0.000 0.261 657 M C 2.106 178.428 176.300 0.037 0.000 1.066 657 M CA 2.560 57.887 55.300 0.046 0.000 1.107 657 M CB -0.445 32.178 32.600 0.039 0.000 1.356 657 M HN 0.323 nan 8.290 nan 0.000 0.406 658 N N -0.412 118.301 118.700 0.022 0.000 2.109 658 N HA -0.143 4.600 4.740 0.005 0.000 0.188 658 N C 1.818 177.329 175.510 0.001 0.000 1.034 658 N CA 1.757 54.812 53.050 0.010 0.000 0.846 658 N CB -0.427 38.063 38.487 0.004 0.000 1.010 658 N HN 0.509 nan 8.380 nan 0.000 0.425 659 M N 0.726 120.334 119.600 0.012 0.000 2.082 659 M HA -0.178 4.304 4.480 0.005 0.000 0.258 659 M C 1.516 177.803 176.300 -0.023 0.000 1.069 659 M CA 1.496 56.799 55.300 0.005 0.000 1.102 659 M CB -0.021 32.610 32.600 0.051 0.000 1.336 659 M HN -0.006 nan 8.290 nan 0.000 0.404 660 I N 0.198 120.802 120.570 0.056 0.000 2.286 660 I HA -0.218 3.955 4.170 0.005 0.000 0.248 660 I C 2.425 178.551 176.117 0.014 0.000 1.115 660 I CA 1.270 62.650 61.300 0.134 0.000 1.392 660 I CB -1.712 36.416 38.000 0.213 0.000 1.065 660 I HN 0.340 nan 8.210 nan 0.000 0.418 661 S N 0.943 116.638 115.700 -0.010 0.000 2.368 661 S HA -0.172 4.300 4.470 0.005 0.000 0.225 661 S C 1.919 176.451 174.600 -0.115 0.000 1.030 661 S CA 1.249 59.422 58.200 -0.045 0.000 0.999 661 S CB -0.165 63.025 63.200 -0.017 0.000 0.844 661 S HN 0.466 nan 8.310 nan 0.000 0.459 662 K N 0.801 121.124 120.400 -0.129 0.000 2.097 662 K HA -0.035 4.288 4.320 0.005 0.000 0.206 662 K C 2.378 178.802 176.600 -0.293 0.000 1.049 662 K CA 1.159 57.349 56.287 -0.163 0.000 0.933 662 K CB -0.485 31.937 32.500 -0.131 0.000 0.717 662 K HN 0.418 nan 8.250 nan 0.000 0.442 663 G N 1.030 109.528 108.800 -0.504 0.000 2.394 663 G HA2 -0.270 3.693 3.960 0.005 0.000 0.214 663 G HA3 -0.270 3.693 3.960 0.005 0.000 0.214 663 G C 1.676 176.129 174.900 -0.745 0.000 1.176 663 G CA 1.455 45.897 45.100 -1.097 0.000 0.786 663 G HN 0.437 nan 8.290 nan 0.000 0.533 664 T N -1.088 113.214 114.554 -0.419 0.000 2.821 664 T HA -0.030 4.322 4.350 0.005 0.000 0.267 664 T C 2.002 176.498 174.700 -0.340 0.000 1.046 664 T CA 1.785 63.536 62.100 -0.580 0.000 1.139 664 T CB -0.182 68.217 68.868 -0.781 0.000 0.871 664 T HN 0.419 nan 8.240 nan 0.000 0.454 665 E N 0.934 121.003 120.200 -0.218 0.000 2.051 665 E HA -0.123 4.230 4.350 0.005 0.000 0.192 665 E C 2.404 178.962 176.600 -0.069 0.000 0.991 665 E CA 1.083 57.416 56.400 -0.112 0.000 0.799 665 E CB -0.021 29.627 29.700 -0.087 0.000 0.748 665 E HN 0.523 nan 8.360 nan 0.000 0.449 666 K N -0.171 120.170 120.400 -0.099 0.000 2.097 666 K HA -0.138 4.185 4.320 0.005 0.000 0.206 666 K C 2.075 178.694 176.600 0.031 0.000 1.049 666 K CA 0.963 57.224 56.287 -0.042 0.000 0.933 666 K CB -0.080 32.371 32.500 -0.080 0.000 0.717 666 K HN 0.094 nan 8.250 nan 0.000 0.442 667 A N 1.408 124.258 122.820 0.049 0.000 1.898 667 A HA -0.082 4.241 4.320 0.005 0.000 0.216 667 A C 2.077 179.796 177.584 0.224 0.000 1.181 667 A CA 0.981 53.142 52.037 0.208 0.000 0.620 667 A CB -0.494 18.754 19.000 0.413 0.000 0.819 667 A HN 0.145 nan 8.150 nan 0.000 0.442 668 L N -0.097 121.211 121.223 0.141 0.000 2.191 668 L HA -0.157 4.186 4.340 0.005 0.000 0.212 668 L C 2.740 179.712 176.870 0.170 0.000 1.103 668 L CA 1.289 56.225 54.840 0.159 0.000 0.769 668 L CB -0.416 41.691 42.059 0.080 0.000 0.908 668 L HN 0.363 nan 8.230 nan 0.000 0.438 669 S N -0.055 115.731 115.700 0.144 0.000 2.345 669 S HA -0.188 4.285 4.470 0.005 0.000 0.220 669 S C 1.916 176.629 174.600 0.188 0.000 1.031 669 S CA 1.246 59.540 58.200 0.156 0.000 0.996 669 S CB -0.193 63.061 63.200 0.089 0.000 0.882 669 S HN 0.207 nan 8.310 nan 0.000 0.445 670 K N 1.618 122.130 120.400 0.186 0.000 2.152 670 K HA -0.032 4.291 4.320 0.005 0.000 0.206 670 K C 1.875 178.673 176.600 0.329 0.000 1.048 670 K CA 0.919 57.353 56.287 0.244 0.000 0.933 670 K CB -0.749 31.896 32.500 0.241 0.000 0.721 670 K HN 0.255 nan 8.250 nan 0.000 0.447 671 L N 0.234 121.626 121.223 0.281 0.000 2.093 671 L HA -0.110 4.233 4.340 0.005 0.000 0.208 671 L C 2.180 179.227 176.870 0.295 0.000 1.085 671 L CA 2.032 57.020 54.840 0.246 0.000 0.755 671 L CB -0.687 41.508 42.059 0.227 0.000 0.904 671 L HN 0.495 nan 8.230 nan 0.000 0.435 672 H N -0.855 118.305 119.070 0.151 0.000 2.387 672 H HA -0.153 4.406 4.556 0.006 0.000 0.299 672 H C 1.990 177.355 175.328 0.063 0.000 1.090 672 H CA 1.416 57.528 56.048 0.107 0.000 1.332 672 H CB 0.310 30.113 29.762 0.067 0.000 1.386 672 H HN 0.480 nan 8.280 nan 0.000 0.516 673 E N -0.286 120.017 120.200 0.173 0.000 2.171 673 E HA -0.225 4.128 4.350 0.005 0.000 0.197 673 E C 1.401 177.899 176.600 -0.170 0.000 0.997 673 E CA 1.345 57.723 56.400 -0.036 0.000 0.810 673 E CB 0.015 29.684 29.700 -0.052 0.000 0.738 673 E HN 0.645 nan 8.360 nan 0.000 0.467 674 Y N -1.408 118.772 120.300 -0.200 0.000 2.448 674 Y HA 0.054 4.607 4.550 0.005 0.000 0.289 674 Y C 0.514 175.891 175.900 -0.872 0.000 1.114 674 Y CA 0.436 58.194 58.100 -0.570 0.000 1.235 674 Y CB 0.520 38.454 38.460 -0.878 0.000 1.045 674 Y HN -0.097 nan 8.280 nan 0.000 0.554 675 F N 0.899 120.840 119.950 -0.016 0.000 2.622 675 F HA 0.353 4.884 4.527 0.007 0.000 0.338 675 F C -1.834 174.012 175.800 0.077 0.000 1.334 675 F CA -2.676 55.303 58.000 -0.036 0.000 1.179 675 F CB 0.896 39.828 39.000 -0.114 0.000 1.471 675 F HN -0.167 nan 8.300 nan 0.000 0.576 676 P HA -0.223 nan 4.420 nan 0.000 0.218 676 P C 0.810 178.274 177.300 0.273 0.000 1.146 676 P CA 1.539 64.820 63.100 0.302 0.000 0.813 676 P CB 0.395 32.136 31.700 0.068 0.000 0.778 677 E N -0.991 119.297 120.200 0.146 0.000 2.494 677 E HA 0.063 4.416 4.350 0.005 0.000 0.193 677 E C 0.941 177.546 176.600 0.008 0.000 1.074 677 E CA -0.254 56.194 56.400 0.080 0.000 0.867 677 E CB -0.202 29.537 29.700 0.065 0.000 0.924 677 E HN 0.313 nan 8.360 nan 0.000 0.502 678 M N 1.712 121.272 119.600 -0.066 0.000 2.180 678 M HA 0.073 4.556 4.480 0.005 0.000 0.358 678 M C -0.437 175.681 176.300 -0.304 0.000 1.233 678 M CA -0.183 55.008 55.300 -0.182 0.000 1.114 678 M CB 0.975 33.467 32.600 -0.181 0.000 1.594 678 M HN -0.191 nan 8.290 nan 0.000 0.467 679 Q N 5.703 125.393 119.800 -0.183 0.000 2.303 679 Q HA 0.395 4.737 4.340 0.005 0.000 0.257 679 Q C -1.456 174.461 176.000 -0.139 0.000 0.941 679 Q CA -0.463 55.251 55.803 -0.148 0.000 0.931 679 Q CB 0.961 29.650 28.738 -0.082 0.000 1.215 679 Q HN 0.854 nan 8.270 nan 0.000 0.437 680 I N 6.043 126.541 120.570 -0.120 0.000 2.278 680 I HA -0.033 4.140 4.170 0.005 0.000 0.296 680 I C 0.743 176.831 176.117 -0.048 0.000 1.121 680 I CA -0.283 60.972 61.300 -0.075 0.000 1.267 680 I CB 0.629 38.606 38.000 -0.037 0.000 1.447 680 I HN 0.774 nan 8.210 nan 0.000 0.509 681 L N 6.424 127.612 121.223 -0.059 0.000 2.056 681 L HA 0.148 4.491 4.340 0.005 0.000 0.207 681 L C 0.861 177.722 176.870 -0.015 0.000 1.078 681 L CA 1.249 56.065 54.840 -0.039 0.000 0.749 681 L CB -0.068 41.957 42.059 -0.056 0.000 0.901 681 L HN 0.712 nan 8.230 nan 0.000 0.433 682 A N -2.789 120.025 122.820 -0.009 0.000 2.547 682 A HA 0.439 4.762 4.320 0.005 0.000 0.298 682 A C 0.634 178.235 177.584 0.028 0.000 1.062 682 A CA -0.052 51.994 52.037 0.015 0.000 0.748 682 A CB 0.118 19.137 19.000 0.032 0.000 1.288 682 A HN 0.093 nan 8.150 nan 0.000 0.396 683 V N -0.177 119.752 119.914 0.026 0.000 2.688 683 V HA 0.021 4.144 4.120 0.005 0.000 0.256 683 V C 1.054 177.188 176.094 0.067 0.000 1.084 683 V CA 2.086 64.403 62.300 0.028 0.000 1.103 683 V CB -0.604 31.223 31.823 0.007 0.000 0.688 683 V HN 1.307 nan 8.190 nan 0.000 0.480 684 S N 0.628 116.374 115.700 0.078 0.000 2.733 684 S HA 0.687 5.160 4.470 0.005 0.000 0.307 684 S C 0.499 175.181 174.600 0.136 0.000 1.127 684 S CA 0.070 58.339 58.200 0.115 0.000 1.097 684 S CB 0.940 64.197 63.200 0.094 0.000 1.003 684 S HN 0.597 nan 8.310 nan 0.000 0.477 685 G N 3.115 112.037 108.800 0.202 0.000 3.820 685 G HA2 0.228 4.190 3.960 0.005 0.000 0.293 685 G HA3 0.228 4.190 3.960 0.005 0.000 0.293 685 G C 0.361 175.446 174.900 0.309 0.000 1.152 685 G CA -0.668 44.589 45.100 0.261 0.000 0.921 685 G HN 0.809 nan 8.290 nan 0.000 0.544 686 N N -1.461 117.375 118.700 0.226 0.000 2.741 686 N HA -0.241 4.502 4.740 0.005 0.000 0.251 686 N C 0.262 175.918 175.510 0.243 0.000 1.112 686 N CA 0.819 53.980 53.050 0.186 0.000 0.750 686 N CB -1.592 36.975 38.487 0.133 0.000 1.119 686 N HN 0.540 nan 8.380 nan 0.000 0.561 687 Y N -0.607 119.782 120.300 0.147 0.000 2.485 687 Y HA 0.283 4.835 4.550 0.004 0.000 0.260 687 Y C 1.566 177.550 175.900 0.139 0.000 1.173 687 Y CA -0.295 57.884 58.100 0.132 0.000 1.252 687 Y CB -0.000 38.594 38.460 0.223 0.000 1.123 687 Y HN 0.344 nan 8.280 nan 0.000 0.524 688 C N -0.777 118.607 119.300 0.140 0.000 2.473 688 C HA -0.025 4.437 4.460 0.005 0.000 0.279 688 C C 1.183 176.166 174.990 -0.011 0.000 1.250 688 C CA 1.014 60.080 59.018 0.080 0.000 1.713 688 C CB -1.129 26.675 27.740 0.107 0.000 2.066 688 C HN 0.336 nan 8.230 nan 0.000 0.474 689 T N 0.590 115.140 114.554 -0.006 0.000 2.895 689 T HA 0.421 4.774 4.350 0.005 0.000 0.283 689 T C -1.056 173.672 174.700 0.047 0.000 1.014 689 T CA 0.046 62.168 62.100 0.036 0.000 1.037 689 T CB 1.537 70.420 68.868 0.024 0.000 1.006 689 T HN 0.292 nan 8.240 nan 0.000 0.468 690 D N 1.146 121.582 120.400 0.060 0.000 2.217 690 D HA 0.337 4.979 4.640 0.005 0.000 0.243 690 D C -0.025 176.303 176.300 0.047 0.000 1.054 690 D CA -0.568 53.465 54.000 0.056 0.000 0.838 690 D CB 0.672 41.510 40.800 0.062 0.000 1.162 690 D HN 0.462 nan 8.370 nan 0.000 0.472 691 K N 0.700 121.125 120.400 0.042 0.000 2.960 691 K HA -0.260 4.063 4.320 0.005 0.000 0.259 691 K C -0.650 175.964 176.600 0.023 0.000 1.025 691 K CA 0.930 57.236 56.287 0.032 0.000 0.756 691 K CB -0.819 31.701 32.500 0.034 0.000 1.221 691 K HN 0.293 nan 8.250 nan 0.000 0.483 692 K N -0.061 120.352 120.400 0.022 0.000 2.464 692 K HA 0.336 4.659 4.320 0.005 0.000 0.253 692 K C -2.695 173.910 176.600 0.008 0.000 0.933 692 K CA -2.081 54.215 56.287 0.015 0.000 0.801 692 K CB 1.537 34.050 32.500 0.023 0.000 1.271 692 K HN -0.238 nan 8.250 nan 0.000 0.430 693 P HA 0.186 nan 4.420 nan 0.000 0.264 693 P C -1.341 175.956 177.300 -0.005 0.000 1.193 693 P CA -0.290 62.800 63.100 -0.016 0.000 0.763 693 P CB 0.887 32.564 31.700 -0.038 0.000 0.810 694 A N 2.523 125.346 122.820 0.005 0.000 2.480 694 A HA 0.540 4.863 4.320 0.005 0.000 0.289 694 A C 0.933 178.542 177.584 0.042 0.000 1.044 694 A CA -0.115 51.931 52.037 0.015 0.000 0.761 694 A CB 1.110 20.116 19.000 0.010 0.000 1.289 694 A HN 0.407 nan 8.150 nan 0.000 0.401 695 A N 2.111 124.959 122.820 0.047 0.000 2.032 695 A HA -0.110 4.213 4.320 0.005 0.000 0.221 695 A C 1.742 179.398 177.584 0.121 0.000 1.165 695 A CA 1.901 54.003 52.037 0.109 0.000 0.645 695 A CB -0.515 18.538 19.000 0.089 0.000 0.807 695 A HN 1.304 nan 8.150 nan 0.000 0.453 696 I N -0.587 119.998 120.570 0.026 0.000 2.315 696 I HA -0.219 3.954 4.170 0.005 0.000 0.248 696 I C 1.833 177.923 176.117 -0.044 0.000 1.117 696 I CA 1.365 62.629 61.300 -0.060 0.000 1.404 696 I CB -0.180 37.695 38.000 -0.209 0.000 1.071 696 I HN 0.264 nan 8.210 nan 0.000 0.419 697 N N 0.681 119.387 118.700 0.011 0.000 2.188 697 N HA -0.249 4.494 4.740 0.005 0.000 0.184 697 N C 1.507 177.083 175.510 0.110 0.000 1.018 697 N CA 1.491 54.562 53.050 0.035 0.000 0.858 697 N CB -0.579 37.944 38.487 0.059 0.000 0.989 697 N HN 0.634 nan 8.380 nan 0.000 0.426 698 W N 1.520 122.795 121.300 -0.041 0.000 2.381 698 W HA -0.042 4.620 4.660 0.002 0.000 0.301 698 W C 1.436 177.935 176.519 -0.033 0.000 1.205 698 W CA 0.775 58.108 57.345 -0.020 0.000 1.285 698 W CB -0.082 29.381 29.460 0.005 0.000 1.133 698 W HN -0.024 nan 8.180 nan 0.000 0.521 699 I N 0.157 120.730 120.570 0.005 0.000 2.494 699 I HA -0.156 4.016 4.170 0.005 0.000 0.250 699 I C 2.033 178.044 176.117 -0.178 0.000 1.112 699 I CA 1.152 62.363 61.300 -0.148 0.000 1.438 699 I CB -0.398 37.584 38.000 -0.030 0.000 1.111 699 I HN -0.177 nan 8.210 nan 0.000 0.431 700 E N 0.652 120.760 120.200 -0.153 0.000 2.340 700 E HA 0.202 4.554 4.350 0.005 0.000 0.194 700 E C 0.552 177.067 176.600 -0.142 0.000 0.996 700 E CA 0.552 56.843 56.400 -0.182 0.000 0.869 700 E CB 0.401 29.951 29.700 -0.249 0.000 0.835 700 E HN 0.378 nan 8.360 nan 0.000 0.493 701 G N 0.471 109.203 108.800 -0.114 0.000 2.712 701 G HA2 -0.212 3.750 3.960 0.005 0.000 0.686 701 G HA3 -0.212 3.750 3.960 0.005 0.000 0.686 701 G C -0.775 174.098 174.900 -0.046 0.000 1.321 701 G CA -0.159 44.892 45.100 -0.080 0.000 0.813 701 G HN 0.200 nan 8.290 nan 0.000 0.599 702 R N 0.826 121.318 120.500 -0.014 0.000 2.560 702 R HA 0.563 4.906 4.340 0.005 0.000 0.267 702 R C 0.831 177.144 176.300 0.022 0.000 1.150 702 R CA 0.769 56.872 56.100 0.006 0.000 0.997 702 R CB 1.043 31.353 30.300 0.016 0.000 1.250 702 R HN 2.835 nan 8.270 nan 0.000 0.433 703 G N 3.806 112.621 108.800 0.026 0.000 2.596 703 G HA2 -0.251 3.712 3.960 0.005 0.000 0.258 703 G HA3 -0.251 3.712 3.960 0.005 0.000 0.258 703 G C -1.182 173.728 174.900 0.018 0.000 1.207 703 G CA -0.241 44.877 45.100 0.030 0.000 0.954 703 G HN 0.477 nan 8.290 nan 0.000 0.551 704 K N 0.911 121.322 120.400 0.019 0.000 2.274 704 K HA 0.628 4.951 4.320 0.005 0.000 0.262 704 K C -0.898 175.703 176.600 0.001 0.000 0.961 704 K CA -0.433 55.858 56.287 0.006 0.000 0.833 704 K CB 1.956 34.459 32.500 0.005 0.000 1.102 704 K HN 0.402 nan 8.250 nan 0.000 0.436 705 S N 1.608 117.298 115.700 -0.017 0.000 2.462 705 S HA 0.474 4.947 4.470 0.005 0.000 0.294 705 S C -0.528 174.055 174.600 -0.028 0.000 1.144 705 S CA -0.856 57.324 58.200 -0.033 0.000 1.088 705 S CB 1.481 64.644 63.200 -0.062 0.000 1.009 705 S HN 0.499 nan 8.310 nan 0.000 0.484 706 V N 2.284 122.183 119.914 -0.025 0.000 2.932 706 V HA 0.810 4.933 4.120 0.005 0.000 0.307 706 V C -1.096 174.988 176.094 -0.018 0.000 1.147 706 V CA -0.734 61.555 62.300 -0.019 0.000 0.951 706 V CB 1.728 33.544 31.823 -0.013 0.000 1.031 706 V HN 0.633 nan 8.190 nan 0.000 0.426 707 V N 2.934 122.839 119.914 -0.014 0.000 2.850 707 V HA 0.845 4.968 4.120 0.005 0.000 0.315 707 V C 0.135 176.228 176.094 -0.001 0.000 1.064 707 V CA -0.443 61.853 62.300 -0.006 0.000 0.979 707 V CB 1.411 33.234 31.823 0.000 0.000 1.039 707 V HN 1.237 nan 8.190 nan 0.000 0.452 708 C N 2.273 121.571 119.300 -0.003 0.000 2.985 708 C HA 0.837 5.300 4.460 0.005 0.000 0.314 708 C C -1.008 173.960 174.990 -0.036 0.000 1.215 708 C CA -0.119 58.892 59.018 -0.012 0.000 1.414 708 C CB 1.336 29.065 27.740 -0.018 0.000 1.842 708 C HN 1.210 nan 8.230 nan 0.000 0.477 709 E N 2.784 122.959 120.200 -0.042 0.000 2.423 709 E HA 0.805 5.158 4.350 0.005 0.000 0.280 709 E C -1.345 175.207 176.600 -0.079 0.000 1.030 709 E CA -0.751 55.580 56.400 -0.115 0.000 0.812 709 E CB 1.732 31.421 29.700 -0.019 0.000 1.313 709 E HN 1.333 nan 8.360 nan 0.000 0.456 710 A N 0.392 123.128 122.820 -0.140 0.000 2.567 710 A HA 0.553 4.876 4.320 0.005 0.000 0.291 710 A C -1.810 175.743 177.584 -0.051 0.000 1.048 710 A CA -0.605 51.402 52.037 -0.050 0.000 0.661 710 A CB 1.706 20.680 19.000 -0.042 0.000 1.288 710 A HN 0.440 nan 8.150 nan 0.000 0.424 711 V N 1.582 121.513 119.914 0.029 0.000 2.443 711 V HA 0.440 4.562 4.120 0.005 0.000 0.293 711 V C -1.039 175.078 176.094 0.039 0.000 1.021 711 V CA -0.293 62.047 62.300 0.066 0.000 0.848 711 V CB 1.253 33.152 31.823 0.125 0.000 0.998 711 V HN 0.660 nan 8.190 nan 0.000 0.424 712 I N 7.694 128.280 120.570 0.026 0.000 2.342 712 I HA 0.426 4.599 4.170 0.005 0.000 0.291 712 I C -2.277 173.858 176.117 0.029 0.000 1.010 712 I CA -2.620 58.693 61.300 0.022 0.000 1.308 712 I CB 1.365 39.372 38.000 0.012 0.000 1.400 712 I HN 0.392 nan 8.210 nan 0.000 0.488 713 P HA 0.072 nan 4.420 nan 0.000 0.267 713 P C 0.414 177.727 177.300 0.022 0.000 1.205 713 P CA -0.023 63.092 63.100 0.025 0.000 0.765 713 P CB 0.797 32.510 31.700 0.021 0.000 0.828 714 A N 5.043 127.875 122.820 0.022 0.000 1.971 714 A HA -0.309 4.014 4.320 0.005 0.000 0.222 714 A C 2.103 179.697 177.584 0.016 0.000 1.182 714 A CA 1.964 54.012 52.037 0.018 0.000 0.649 714 A CB -1.114 17.896 19.000 0.017 0.000 0.818 714 A HN 0.573 nan 8.150 nan 0.000 0.458 715 K N -0.413 119.997 120.400 0.016 0.000 2.009 715 K HA -0.126 4.196 4.320 0.005 0.000 0.210 715 K C 1.828 178.438 176.600 0.016 0.000 1.049 715 K CA 1.867 58.163 56.287 0.015 0.000 0.929 715 K CB -0.379 32.130 32.500 0.014 0.000 0.714 715 K HN 0.272 nan 8.250 nan 0.000 0.440 716 V N 1.125 121.049 119.914 0.017 0.000 2.469 716 V HA -0.225 3.898 4.120 0.005 0.000 0.251 716 V C 2.367 178.472 176.094 0.018 0.000 1.064 716 V CA 1.478 63.788 62.300 0.017 0.000 1.066 716 V CB -0.237 31.596 31.823 0.018 0.000 0.667 716 V HN 0.172 nan 8.190 nan 0.000 0.461 717 V N -0.400 119.524 119.914 0.017 0.000 2.379 717 V HA -0.201 3.921 4.120 0.005 0.000 0.245 717 V C 2.552 178.656 176.094 0.017 0.000 1.044 717 V CA 1.951 64.260 62.300 0.015 0.000 1.036 717 V CB -0.690 31.140 31.823 0.012 0.000 0.664 717 V HN 0.428 nan 8.190 nan 0.000 0.453 718 R N -0.364 120.146 120.500 0.017 0.000 2.090 718 R HA -0.098 4.245 4.340 0.005 0.000 0.228 718 R C 2.334 178.649 176.300 0.026 0.000 1.110 718 R CA 1.483 57.595 56.100 0.019 0.000 0.973 718 R CB -0.096 30.213 30.300 0.016 0.000 0.869 718 R HN 0.645 nan 8.270 nan 0.000 0.440 719 E N -0.406 119.808 120.200 0.023 0.000 2.030 719 E HA -0.088 4.265 4.350 0.005 0.000 0.189 719 E C 2.040 178.657 176.600 0.028 0.000 0.974 719 E CA 1.153 57.568 56.400 0.024 0.000 0.807 719 E CB 0.120 29.831 29.700 0.019 0.000 0.771 719 E HN 0.059 nan 8.360 nan 0.000 0.451 720 V N 1.708 121.638 119.914 0.026 0.000 2.273 720 V HA -0.164 3.959 4.120 0.005 0.000 0.242 720 V C 2.299 178.416 176.094 0.038 0.000 1.035 720 V CA 1.282 63.599 62.300 0.029 0.000 1.013 720 V CB -0.437 31.401 31.823 0.024 0.000 0.652 720 V HN 0.212 nan 8.190 nan 0.000 0.452 721 L N -0.068 121.176 121.223 0.035 0.000 2.478 721 L HA 0.061 4.404 4.340 0.005 0.000 0.223 721 L C 0.808 177.711 176.870 0.055 0.000 1.140 721 L CA 0.321 55.184 54.840 0.040 0.000 0.842 721 L CB -0.356 41.716 42.059 0.021 0.000 0.953 721 L HN 0.349 nan 8.230 nan 0.000 0.452 722 K N 0.911 121.348 120.400 0.062 0.000 3.117 722 K HA -0.157 4.166 4.320 0.005 0.000 0.269 722 K C 0.146 176.764 176.600 0.030 0.000 1.098 722 K CA 1.038 57.379 56.287 0.089 0.000 0.785 722 K CB -2.559 30.080 32.500 0.232 0.000 1.242 722 K HN 0.613 nan 8.250 nan 0.000 0.491 723 T N -4.221 110.334 114.554 0.002 0.000 2.627 723 T HA 0.462 4.815 4.350 0.005 0.000 0.294 723 T C -0.356 174.338 174.700 -0.010 0.000 1.230 723 T CA -0.669 61.416 62.100 -0.025 0.000 1.084 723 T CB 1.853 70.686 68.868 -0.058 0.000 1.693 723 T HN -0.072 nan 8.240 nan 0.000 0.465 724 T N 0.970 115.515 114.554 -0.016 0.000 2.856 724 T HA 0.494 4.847 4.350 0.005 0.000 0.283 724 T C 1.112 175.810 174.700 -0.003 0.000 1.008 724 T CA -0.505 61.591 62.100 -0.006 0.000 0.997 724 T CB 1.623 70.487 68.868 -0.007 0.000 0.992 724 T HN 0.656 nan 8.240 nan 0.000 0.454 725 T N 1.506 116.063 114.554 0.005 0.000 2.759 725 T HA -0.138 4.215 4.350 0.005 0.000 0.269 725 T C 1.889 176.595 174.700 0.010 0.000 1.042 725 T CA 1.493 63.600 62.100 0.012 0.000 1.140 725 T CB -0.126 68.755 68.868 0.021 0.000 0.864 725 T HN 0.752 nan 8.240 nan 0.000 0.455 726 E N 0.639 120.843 120.200 0.007 0.000 2.110 726 E HA -0.134 4.219 4.350 0.005 0.000 0.193 726 E C 2.312 178.912 176.600 0.000 0.000 0.988 726 E CA 1.081 57.485 56.400 0.006 0.000 0.804 726 E CB -0.179 29.523 29.700 0.004 0.000 0.745 726 E HN 0.493 nan 8.360 nan 0.000 0.458 727 A N 1.007 123.823 122.820 -0.007 0.000 1.897 727 A HA -0.139 4.184 4.320 0.005 0.000 0.215 727 A C 2.210 179.784 177.584 -0.017 0.000 1.181 727 A CA 1.312 53.340 52.037 -0.017 0.000 0.620 727 A CB -0.373 18.610 19.000 -0.029 0.000 0.821 727 A HN 0.257 nan 8.150 nan 0.000 0.443 728 M N -0.142 119.449 119.600 -0.014 0.000 2.082 728 M HA -0.173 4.309 4.480 0.005 0.000 0.258 728 M C 2.257 178.556 176.300 -0.002 0.000 1.071 728 M CA 1.718 57.011 55.300 -0.012 0.000 1.103 728 M CB -1.239 31.357 32.600 -0.006 0.000 1.307 728 M HN 0.431 nan 8.290 nan 0.000 0.409 729 I N -0.318 120.256 120.570 0.008 0.000 2.194 729 I HA -0.283 3.890 4.170 0.005 0.000 0.246 729 I C 2.349 178.474 176.117 0.013 0.000 1.093 729 I CA 1.329 62.640 61.300 0.017 0.000 1.355 729 I CB -0.569 37.446 38.000 0.025 0.000 1.046 729 I HN 0.290 nan 8.210 nan 0.000 0.413 730 E N 0.655 120.858 120.200 0.005 0.000 2.153 730 E HA -0.143 4.210 4.350 0.005 0.000 0.194 730 E C 2.090 178.690 176.600 0.000 0.000 0.988 730 E CA 0.982 57.383 56.400 0.003 0.000 0.811 730 E CB -0.032 29.666 29.700 -0.003 0.000 0.746 730 E HN 0.269 nan 8.360 nan 0.000 0.466 731 V N 0.335 120.246 119.914 -0.005 0.000 2.446 731 V HA -0.124 3.999 4.120 0.005 0.000 0.244 731 V C 2.072 178.166 176.094 0.000 0.000 1.039 731 V CA 1.570 63.864 62.300 -0.009 0.000 1.045 731 V CB -0.560 31.249 31.823 -0.023 0.000 0.681 731 V HN 0.297 nan 8.190 nan 0.000 0.459 732 N N 0.465 119.169 118.700 0.007 0.000 2.069 732 N HA -0.159 4.583 4.740 0.005 0.000 0.191 732 N C 1.652 177.181 175.510 0.033 0.000 1.031 732 N CA 1.821 54.883 53.050 0.020 0.000 0.852 732 N CB -0.197 38.305 38.487 0.025 0.000 1.018 732 N HN 0.460 nan 8.380 nan 0.000 0.423 733 I N 0.258 120.845 120.570 0.030 0.000 2.163 733 I HA -0.234 3.939 4.170 0.005 0.000 0.240 733 I C 1.523 177.661 176.117 0.035 0.000 1.081 733 I CA 0.967 62.288 61.300 0.035 0.000 1.353 733 I CB -0.371 37.645 38.000 0.027 0.000 1.054 733 I HN 0.251 nan 8.210 nan 0.000 0.407 734 N N 0.614 119.327 118.700 0.022 0.000 2.459 734 N HA -0.134 4.609 4.740 0.005 0.000 0.181 734 N C 1.603 177.122 175.510 0.014 0.000 1.046 734 N CA 0.816 53.876 53.050 0.017 0.000 0.904 734 N CB 0.116 38.608 38.487 0.007 0.000 0.964 734 N HN 0.471 nan 8.380 nan 0.000 0.444 735 K N 0.975 121.383 120.400 0.014 0.000 2.230 735 K HA 0.101 4.424 4.320 0.005 0.000 0.219 735 K C 1.021 177.632 176.600 0.018 0.000 1.033 735 K CA 0.155 56.445 56.287 0.004 0.000 0.937 735 K CB 0.107 32.602 32.500 -0.008 0.000 1.018 735 K HN -0.138 nan 8.250 nan 0.000 0.463 736 N N 1.185 119.908 118.700 0.037 0.000 2.520 736 N HA -0.064 4.679 4.740 0.005 0.000 0.185 736 N C 1.538 177.155 175.510 0.179 0.000 1.068 736 N CA 0.768 53.864 53.050 0.076 0.000 0.911 736 N CB 0.146 38.684 38.487 0.085 0.000 0.961 736 N HN 0.273 nan 8.380 nan 0.000 0.446 737 L N -1.216 120.097 121.223 0.150 0.000 2.919 737 L HA 0.143 4.486 4.340 0.005 0.000 0.169 737 L C 1.907 178.875 176.870 0.163 0.000 1.228 737 L CA 0.226 55.189 54.840 0.205 0.000 0.862 737 L CB -0.636 41.484 42.059 0.102 0.000 1.313 737 L HN -0.180 nan 8.230 nan 0.000 0.526 738 V N 0.807 120.773 119.914 0.086 0.000 2.407 738 V HA -0.174 3.949 4.120 0.005 0.000 0.248 738 V C 2.552 178.672 176.094 0.043 0.000 1.055 738 V CA 2.104 64.440 62.300 0.060 0.000 1.049 738 V CB -1.327 30.517 31.823 0.034 0.000 0.662 738 V HN 0.614 nan 8.190 nan 0.000 0.455 739 G N -0.645 108.171 108.800 0.027 0.000 2.414 739 G HA2 -0.217 3.746 3.960 0.005 0.000 0.215 739 G HA3 -0.217 3.746 3.960 0.005 0.000 0.215 739 G C 1.857 176.738 174.900 -0.032 0.000 1.188 739 G CA 1.043 46.140 45.100 -0.005 0.000 0.783 739 G HN 0.484 nan 8.290 nan 0.000 0.537 740 S N 1.025 116.694 115.700 -0.053 0.000 2.370 740 S HA -0.089 4.384 4.470 0.005 0.000 0.226 740 S C 2.750 177.271 174.600 -0.132 0.000 1.033 740 S CA 1.350 59.437 58.200 -0.189 0.000 1.011 740 S CB -0.384 62.562 63.200 -0.422 0.000 0.852 740 S HN 0.589 nan 8.310 nan 0.000 0.457 741 A N 1.288 124.135 122.820 0.045 0.000 1.930 741 A HA -0.041 4.282 4.320 0.005 0.000 0.217 741 A C 2.035 179.629 177.584 0.017 0.000 1.175 741 A CA 1.269 53.360 52.037 0.090 0.000 0.627 741 A CB -0.437 18.649 19.000 0.144 0.000 0.815 741 A HN 0.369 nan 8.150 nan 0.000 0.443 742 M N -0.470 119.131 119.600 0.002 0.000 2.296 742 M HA 0.009 4.492 4.480 0.005 0.000 0.265 742 M C 2.137 178.420 176.300 -0.028 0.000 1.064 742 M CA 1.242 56.536 55.300 -0.009 0.000 1.109 742 M CB -1.362 31.233 32.600 -0.008 0.000 1.396 742 M HN 0.457 nan 8.290 nan 0.000 0.430 743 A N -0.529 122.260 122.820 -0.053 0.000 2.251 743 A HA 0.433 4.756 4.320 0.005 0.000 0.209 743 A C 1.411 178.949 177.584 -0.077 0.000 1.187 743 A CA 0.637 52.633 52.037 -0.068 0.000 0.823 743 A CB -0.850 18.096 19.000 -0.090 0.000 0.846 743 A HN 0.615 nan 8.150 nan 0.000 0.486 744 G N 0.076 108.836 108.800 -0.067 0.000 2.324 744 G HA2 -0.166 3.797 3.960 0.005 0.000 0.292 744 G HA3 -0.166 3.797 3.960 0.005 0.000 0.292 744 G C 0.175 175.006 174.900 -0.114 0.000 1.079 744 G CA 0.571 45.633 45.100 -0.064 0.000 1.026 744 G HN 1.075 nan 8.290 nan 0.000 0.506 745 S N -0.567 115.020 115.700 -0.188 0.000 2.616 745 S HA 0.784 5.256 4.470 0.005 0.000 0.277 745 S C 0.369 174.791 174.600 -0.296 0.000 1.234 745 S CA -0.835 57.179 58.200 -0.308 0.000 1.028 745 S CB 0.568 63.446 63.200 -0.536 0.000 0.988 745 S HN 0.476 nan 8.310 nan 0.000 0.522 746 I N 3.587 123.965 120.570 -0.321 0.000 2.439 746 I HA 0.394 4.567 4.170 0.005 0.000 0.283 746 I C 1.140 176.906 176.117 -0.584 0.000 1.023 746 I CA 0.123 61.222 61.300 -0.335 0.000 1.100 746 I CB 0.440 38.321 38.000 -0.197 0.000 1.238 746 I HN 1.039 nan 8.210 nan 0.000 0.445 747 G N 4.869 113.037 108.800 -1.052 0.000 2.195 747 G HA2 -0.207 3.756 3.960 0.005 0.000 0.246 747 G HA3 -0.207 3.756 3.960 0.005 0.000 0.246 747 G C 0.736 175.181 174.900 -0.759 0.000 0.984 747 G CA 0.003 44.249 45.100 -1.423 0.000 0.633 747 G HN 0.922 nan 8.290 nan 0.000 0.525 748 G N -0.030 108.367 108.800 -0.671 0.000 4.649 748 G HA2 0.514 4.477 3.960 0.005 0.000 0.312 748 G HA3 0.514 4.477 3.960 0.005 0.000 0.312 748 G C -0.182 174.392 174.900 -0.543 0.000 1.403 748 G CA -0.529 44.291 45.100 -0.467 0.000 1.248 748 G HN 0.339 nan 8.290 nan 0.000 0.581 749 Y N 1.805 122.021 120.300 -0.141 0.000 2.832 749 Y HA 0.275 4.827 4.550 0.004 0.000 0.372 749 Y C 0.575 176.474 175.900 -0.000 0.000 1.238 749 Y CA -1.072 56.999 58.100 -0.049 0.000 1.713 749 Y CB -0.156 38.303 38.460 -0.003 0.000 1.809 749 Y HN 0.601 nan 8.280 nan 0.000 0.472 750 N N -1.683 117.035 118.700 0.030 0.000 2.708 750 N HA 0.631 5.374 4.740 0.005 0.000 0.257 750 N C 0.056 175.580 175.510 0.023 0.000 1.373 750 N CA -0.484 52.597 53.050 0.052 0.000 0.843 750 N CB 0.797 39.323 38.487 0.064 0.000 1.503 750 N HN 0.011 nan 8.380 nan 0.000 0.504 751 A N -0.044 122.806 122.820 0.051 0.000 1.843 751 A HA 0.020 4.343 4.320 0.005 0.000 0.213 751 A C 0.794 178.438 177.584 0.099 0.000 1.202 751 A CA 1.669 53.721 52.037 0.026 0.000 0.607 751 A CB -1.000 17.981 19.000 -0.030 0.000 0.847 751 A HN 0.984 nan 8.150 nan 0.000 0.445 752 H N -4.833 114.221 119.070 -0.027 0.000 3.237 752 H HA 0.658 5.217 4.556 0.004 0.000 0.224 752 H C 0.832 176.139 175.328 -0.034 0.000 1.370 752 H CA 0.037 56.065 56.048 -0.033 0.000 1.112 752 H CB -0.131 29.615 29.762 -0.027 0.000 2.482 752 H HN 0.288 nan 8.280 nan 0.000 0.561 753 A N 1.326 124.156 122.820 0.017 0.000 1.958 753 A HA -0.212 4.111 4.320 0.005 0.000 0.221 753 A C 2.578 180.083 177.584 -0.133 0.000 1.178 753 A CA 2.138 54.133 52.037 -0.071 0.000 0.642 753 A CB -0.857 18.130 19.000 -0.021 0.000 0.816 753 A HN 0.749 nan 8.150 nan 0.000 0.453 754 A N 0.179 122.937 122.820 -0.103 0.000 1.883 754 A HA -0.256 4.067 4.320 0.005 0.000 0.217 754 A C 1.959 179.454 177.584 -0.147 0.000 1.186 754 A CA 1.928 53.891 52.037 -0.124 0.000 0.624 754 A CB -0.719 18.230 19.000 -0.084 0.000 0.822 754 A HN 0.556 nan 8.150 nan 0.000 0.444 755 N N 0.238 118.846 118.700 -0.154 0.000 2.091 755 N HA -0.163 4.580 4.740 0.005 0.000 0.193 755 N C 1.557 176.956 175.510 -0.185 0.000 1.021 755 N CA 1.820 54.773 53.050 -0.162 0.000 0.862 755 N CB -0.386 37.980 38.487 -0.202 0.000 1.018 755 N HN 0.471 nan 8.380 nan 0.000 0.429 756 I N 0.129 120.547 120.570 -0.253 0.000 2.353 756 I HA -0.099 4.074 4.170 0.005 0.000 0.248 756 I C 2.231 178.278 176.117 -0.118 0.000 1.119 756 I CA 0.586 61.780 61.300 -0.176 0.000 1.417 756 I CB -1.192 36.698 38.000 -0.183 0.000 1.078 756 I HN -0.100 nan 8.210 nan 0.000 0.421 757 V N 1.263 121.075 119.914 -0.170 0.000 2.270 757 V HA -0.253 3.870 4.120 0.005 0.000 0.245 757 V C 2.642 178.583 176.094 -0.256 0.000 1.043 757 V CA 2.408 64.551 62.300 -0.261 0.000 1.014 757 V CB -1.086 30.473 31.823 -0.439 0.000 0.645 757 V HN 0.425 nan 8.190 nan 0.000 0.447 758 T N 0.702 115.130 114.554 -0.209 0.000 2.635 758 T HA -0.244 4.109 4.350 0.005 0.000 0.267 758 T C 2.074 176.787 174.700 0.022 0.000 1.040 758 T CA 1.799 63.844 62.100 -0.093 0.000 1.156 758 T CB -0.634 68.190 68.868 -0.074 0.000 0.863 758 T HN 0.565 nan 8.240 nan 0.000 0.430 759 A N 1.426 124.245 122.820 -0.002 0.000 1.873 759 A HA -0.102 4.221 4.320 0.005 0.000 0.218 759 A C 2.373 179.994 177.584 0.062 0.000 1.193 759 A CA 1.692 53.742 52.037 0.023 0.000 0.629 759 A CB -0.956 18.043 19.000 -0.003 0.000 0.826 759 A HN 0.551 nan 8.150 nan 0.000 0.447 760 I N -2.270 118.350 120.570 0.082 0.000 2.226 760 I HA -0.252 3.921 4.170 0.005 0.000 0.245 760 I C 2.430 178.652 176.117 0.175 0.000 1.100 760 I CA 1.326 62.693 61.300 0.112 0.000 1.374 760 I CB -0.498 37.575 38.000 0.121 0.000 1.057 760 I HN 0.344 nan 8.210 nan 0.000 0.413 761 Y N 1.028 121.315 120.300 -0.022 0.000 2.145 761 Y HA -0.206 4.347 4.550 0.005 0.000 0.286 761 Y C 2.466 178.362 175.900 -0.007 0.000 1.145 761 Y CA 1.336 59.427 58.100 -0.015 0.000 1.148 761 Y CB -0.544 37.908 38.460 -0.013 0.000 0.981 761 Y HN 0.079 nan 8.280 nan 0.000 0.507 762 I N -0.955 119.710 120.570 0.157 0.000 2.252 762 I HA -0.288 3.884 4.170 0.005 0.000 0.245 762 I C 2.514 178.663 176.117 0.053 0.000 1.102 762 I CA 1.145 62.498 61.300 0.087 0.000 1.385 762 I CB -0.650 37.393 38.000 0.071 0.000 1.064 762 I HN 0.135 nan 8.210 nan 0.000 0.414 763 A N -0.330 122.520 122.820 0.049 0.000 1.969 763 A HA -0.184 4.139 4.320 0.005 0.000 0.218 763 A C 2.006 179.595 177.584 0.008 0.000 1.169 763 A CA 1.377 53.431 52.037 0.028 0.000 0.635 763 A CB -0.810 18.207 19.000 0.028 0.000 0.810 763 A HN 0.577 nan 8.150 nan 0.000 0.445 764 C N -0.733 118.562 119.300 -0.007 0.000 2.589 764 C HA 0.519 4.982 4.460 0.005 0.000 0.307 764 C C 1.704 176.653 174.990 -0.068 0.000 1.328 764 C CA -0.244 58.748 59.018 -0.044 0.000 1.742 764 C CB -1.181 26.517 27.740 -0.070 0.000 2.037 764 C HN 1.038 nan 8.230 nan 0.000 0.592 765 G N 1.454 110.229 108.800 -0.041 0.000 2.198 765 G HA2 -0.191 3.772 3.960 0.005 0.000 0.260 765 G HA3 -0.191 3.772 3.960 0.005 0.000 0.260 765 G C 0.023 174.875 174.900 -0.080 0.000 1.025 765 G CA 0.148 45.222 45.100 -0.042 0.000 0.769 765 G HN 0.540 nan 8.290 nan 0.000 0.507 766 Q N -0.052 119.666 119.800 -0.137 0.000 2.237 766 Q HA 0.355 4.698 4.340 0.005 0.000 0.219 766 Q C -0.074 175.902 176.000 -0.040 0.000 0.999 766 Q CA -0.675 54.991 55.803 -0.228 0.000 0.959 766 Q CB 0.569 28.863 28.738 -0.741 0.000 1.173 766 Q HN 0.299 nan 8.270 nan 0.000 0.527 767 D N 0.350 120.760 120.400 0.017 0.000 2.402 767 D HA 0.197 4.840 4.640 0.005 0.000 0.235 767 D C 0.430 176.857 176.300 0.212 0.000 1.226 767 D CA -0.055 54.004 54.000 0.099 0.000 0.918 767 D CB 0.722 41.571 40.800 0.082 0.000 1.043 767 D HN 0.538 nan 8.370 nan 0.000 0.506 768 A N 3.646 126.571 122.820 0.175 0.000 2.131 768 A HA -0.107 4.216 4.320 0.005 0.000 0.220 768 A C 1.997 179.634 177.584 0.087 0.000 1.158 768 A CA 1.650 53.785 52.037 0.162 0.000 0.665 768 A CB -0.110 18.951 19.000 0.102 0.000 0.795 768 A HN 0.596 nan 8.150 nan 0.000 0.460 769 A N -1.011 121.857 122.820 0.079 0.000 2.067 769 A HA -0.047 4.276 4.320 0.005 0.000 0.217 769 A C 1.867 179.477 177.584 0.043 0.000 1.156 769 A CA 0.914 52.978 52.037 0.046 0.000 0.683 769 A CB -0.294 18.731 19.000 0.042 0.000 0.808 769 A HN 0.612 nan 8.150 nan 0.000 0.455 770 Q N -0.168 119.683 119.800 0.085 0.000 2.515 770 Q HA -0.113 4.230 4.340 0.005 0.000 0.212 770 Q C 1.380 177.383 176.000 0.006 0.000 0.970 770 Q CA 0.588 56.443 55.803 0.086 0.000 0.941 770 Q CB -0.282 28.558 28.738 0.170 0.000 0.998 770 Q HN 0.750 nan 8.270 nan 0.000 0.518 771 N N 0.543 119.206 118.700 -0.062 0.000 2.272 771 N HA -0.161 4.582 4.740 0.005 0.000 0.185 771 N C 1.417 176.855 175.510 -0.120 0.000 1.014 771 N CA 1.013 53.950 53.050 -0.189 0.000 0.870 771 N CB -0.039 38.363 38.487 -0.142 0.000 0.975 771 N HN 0.004 nan 8.380 nan 0.000 0.433 772 V N -0.254 119.626 119.914 -0.057 0.000 2.233 772 V HA -0.164 3.959 4.120 0.005 0.000 0.247 772 V C 2.315 178.390 176.094 -0.031 0.000 1.050 772 V CA 2.222 64.499 62.300 -0.040 0.000 1.010 772 V CB -1.234 30.579 31.823 -0.016 0.000 0.637 772 V HN 0.581 nan 8.190 nan 0.000 0.444 773 G N -1.795 107.001 108.800 -0.006 0.000 2.492 773 G HA2 -0.121 3.842 3.960 0.005 0.000 0.214 773 G HA3 -0.121 3.842 3.960 0.005 0.000 0.214 773 G C 1.776 176.690 174.900 0.025 0.000 1.147 773 G CA 0.789 45.901 45.100 0.020 0.000 0.809 773 G HN 0.468 nan 8.290 nan 0.000 0.533 774 S N 1.122 116.820 115.700 -0.004 0.000 2.419 774 S HA -0.080 4.393 4.470 0.005 0.000 0.233 774 S C 2.486 177.054 174.600 -0.054 0.000 1.016 774 S CA 1.230 59.420 58.200 -0.018 0.000 0.974 774 S CB -0.103 63.051 63.200 -0.077 0.000 0.786 774 S HN 0.336 nan 8.310 nan 0.000 0.492 775 S N 1.759 117.409 115.700 -0.083 0.000 2.561 775 S HA 0.103 4.576 4.470 0.005 0.000 0.225 775 S C 0.488 175.089 174.600 0.001 0.000 0.977 775 S CA -0.121 58.036 58.200 -0.071 0.000 0.926 775 S CB -0.235 62.905 63.200 -0.100 0.000 0.769 775 S HN 0.446 nan 8.310 nan 0.000 0.533 776 N N 1.883 120.618 118.700 0.057 0.000 2.357 776 N HA 0.114 4.857 4.740 0.005 0.000 0.257 776 N C -0.429 175.232 175.510 0.252 0.000 1.250 776 N CA 0.431 53.576 53.050 0.157 0.000 0.862 776 N CB 0.553 39.244 38.487 0.339 0.000 1.066 776 N HN 0.335 nan 8.380 nan 0.000 0.468 777 C N 3.806 123.283 119.300 0.294 0.000 3.218 777 C HA 0.440 4.903 4.460 0.005 0.000 0.420 777 C C -0.911 174.278 174.990 0.332 0.000 0.987 777 C CA -1.033 58.166 59.018 0.302 0.000 1.196 777 C CB -0.054 27.770 27.740 0.139 0.000 1.576 777 C HN 0.772 nan 8.230 nan 0.000 0.594 778 I N 6.286 127.097 120.570 0.402 0.000 2.339 778 I HA 0.648 4.821 4.170 0.005 0.000 0.290 778 I C 0.310 176.537 176.117 0.185 0.000 0.994 778 I CA 0.361 61.872 61.300 0.351 0.000 1.191 778 I CB 1.687 39.933 38.000 0.410 0.000 1.343 778 I HN 0.909 nan 8.210 nan 0.000 0.458 779 T N 6.708 121.349 114.554 0.146 0.000 2.771 779 T HA 0.616 4.969 4.350 0.005 0.000 0.281 779 T C -0.679 174.063 174.700 0.070 0.000 0.982 779 T CA -0.650 61.499 62.100 0.082 0.000 0.978 779 T CB 0.959 69.864 68.868 0.061 0.000 0.930 779 T HN 0.480 nan 8.240 nan 0.000 0.447 780 L N 3.840 125.089 121.223 0.044 0.000 2.346 780 L HA 0.671 5.014 4.340 0.005 0.000 0.274 780 L C -0.076 176.812 176.870 0.030 0.000 1.007 780 L CA -1.056 53.817 54.840 0.054 0.000 0.818 780 L CB 2.161 44.271 42.059 0.084 0.000 1.284 780 L HN 0.551 nan 8.230 nan 0.000 0.424 781 M N 2.587 122.223 119.600 0.059 0.000 2.204 781 M HA 0.457 4.940 4.480 0.005 0.000 0.293 781 M C -1.139 175.231 176.300 0.117 0.000 0.994 781 M CA -0.427 54.910 55.300 0.062 0.000 0.925 781 M CB 2.603 35.219 32.600 0.027 0.000 1.577 781 M HN 0.554 nan 8.290 nan 0.000 0.439 782 E N 1.272 121.593 120.200 0.202 0.000 2.320 782 E HA 0.758 5.111 4.350 0.005 0.000 0.264 782 E C -0.815 175.865 176.600 0.134 0.000 0.923 782 E CA -0.999 55.498 56.400 0.161 0.000 0.796 782 E CB 2.364 32.161 29.700 0.163 0.000 1.262 782 E HN 0.741 nan 8.360 nan 0.000 0.428 783 A N 1.232 124.097 122.820 0.075 0.000 2.388 783 A HA 0.481 4.804 4.320 0.005 0.000 0.257 783 A C -0.111 177.505 177.584 0.053 0.000 1.095 783 A CA 0.060 52.130 52.037 0.056 0.000 0.791 783 A CB 0.823 19.842 19.000 0.031 0.000 1.029 783 A HN 0.369 nan 8.150 nan 0.000 0.489 784 S N 0.560 116.294 115.700 0.056 0.000 2.671 784 S HA 0.826 5.299 4.470 0.005 0.000 0.277 784 S C -0.174 174.445 174.600 0.031 0.000 1.165 784 S CA 0.728 58.953 58.200 0.040 0.000 0.822 784 S CB 1.115 64.363 63.200 0.080 0.000 1.150 784 S HN 2.827 nan 8.310 nan 0.000 0.479 785 G N 2.200 111.011 108.800 0.018 0.000 2.712 785 G HA2 -0.067 3.896 3.960 0.005 0.000 0.683 785 G HA3 -0.067 3.896 3.960 0.005 0.000 0.683 785 G C -2.441 172.464 174.900 0.007 0.000 1.320 785 G CA -0.241 44.869 45.100 0.016 0.000 0.847 785 G HN 0.612 nan 8.290 nan 0.000 0.553 786 P HA 0.017 nan 4.420 nan 0.000 0.218 786 P C 1.535 178.838 177.300 0.004 0.000 1.146 786 P CA 2.361 65.463 63.100 0.003 0.000 0.813 786 P CB 0.106 31.809 31.700 0.005 0.000 0.778 787 T N -3.473 111.085 114.554 0.007 0.000 3.040 787 T HA 0.166 4.518 4.350 0.005 0.000 0.266 787 T C 0.256 174.961 174.700 0.008 0.000 1.005 787 T CA -0.372 61.732 62.100 0.007 0.000 0.906 787 T CB -0.650 68.222 68.868 0.008 0.000 1.082 787 T HN 0.143 nan 8.240 nan 0.000 0.531 788 N N 1.627 120.333 118.700 0.011 0.000 2.754 788 N HA -0.159 4.584 4.740 0.005 0.000 0.248 788 N C 0.465 175.987 175.510 0.019 0.000 1.093 788 N CA 0.488 53.547 53.050 0.015 0.000 0.699 788 N CB -0.259 38.234 38.487 0.010 0.000 1.016 788 N HN 0.491 nan 8.380 nan 0.000 0.552 789 E N -0.400 119.812 120.200 0.020 0.000 2.473 789 E HA 0.054 4.407 4.350 0.005 0.000 0.204 789 E C -0.220 176.396 176.600 0.025 0.000 0.994 789 E CA 0.240 56.652 56.400 0.019 0.000 0.945 789 E CB 0.462 30.171 29.700 0.015 0.000 0.990 789 E HN 0.339 nan 8.360 nan 0.000 0.493 790 D N 1.491 121.911 120.400 0.033 0.000 2.264 790 D HA 0.207 4.850 4.640 0.005 0.000 0.249 790 D C -0.247 176.088 176.300 0.059 0.000 1.070 790 D CA -0.454 53.572 54.000 0.042 0.000 0.912 790 D CB 1.846 42.675 40.800 0.048 0.000 1.193 790 D HN -0.056 nan 8.370 nan 0.000 0.427 791 L N 3.006 124.263 121.223 0.057 0.000 2.257 791 L HA 0.215 4.558 4.340 0.005 0.000 0.290 791 L C -1.219 175.706 176.870 0.091 0.000 1.044 791 L CA -0.669 54.209 54.840 0.063 0.000 0.810 791 L CB 0.458 42.533 42.059 0.028 0.000 1.193 791 L HN 0.237 nan 8.230 nan 0.000 0.425 792 Y N 6.352 126.658 120.300 0.010 0.000 2.327 792 Y HA 0.602 5.154 4.550 0.004 0.000 0.336 792 Y C -0.818 175.090 175.900 0.014 0.000 1.035 792 Y CA -0.615 57.492 58.100 0.011 0.000 1.165 792 Y CB 0.946 39.410 38.460 0.008 0.000 1.181 792 Y HN 0.632 nan 8.280 nan 0.000 0.494 793 I N 6.299 126.413 120.570 -0.760 0.000 2.582 793 I HA 0.570 4.742 4.170 0.005 0.000 0.292 793 I C -1.345 174.371 176.117 -0.668 0.000 1.066 793 I CA -0.336 60.641 61.300 -0.540 0.000 1.053 793 I CB 1.611 39.474 38.000 -0.228 0.000 1.241 793 I HN 0.777 nan 8.210 nan 0.000 0.421 794 S N 5.823 121.287 115.700 -0.394 0.000 2.595 794 S HA 0.730 5.203 4.470 0.005 0.000 0.281 794 S C -1.328 173.229 174.600 -0.073 0.000 1.117 794 S CA -0.623 57.448 58.200 -0.215 0.000 0.873 794 S CB 1.863 65.009 63.200 -0.090 0.000 1.108 794 S HN 0.694 nan 8.310 nan 0.000 0.477 795 C N 2.209 121.489 119.300 -0.032 0.000 2.505 795 C HA 0.727 5.190 4.460 0.005 0.000 0.342 795 C C -0.407 174.596 174.990 0.021 0.000 1.121 795 C CA -0.421 58.604 59.018 0.011 0.000 1.306 795 C CB 0.873 28.617 27.740 0.007 0.000 1.897 795 C HN 0.974 nan 8.230 nan 0.000 0.446 796 T N 4.843 119.424 114.554 0.045 0.000 2.770 796 T HA 0.559 4.912 4.350 0.005 0.000 0.283 796 T C -0.334 174.396 174.700 0.049 0.000 0.988 796 T CA -0.272 61.839 62.100 0.018 0.000 0.957 796 T CB 0.807 69.661 68.868 -0.024 0.000 0.930 796 T HN 0.560 nan 8.240 nan 0.000 0.443 797 M N 4.632 124.248 119.600 0.027 0.000 2.018 797 M HA 0.286 4.769 4.480 0.005 0.000 0.311 797 M C -2.087 174.218 176.300 0.008 0.000 0.928 797 M CA -2.239 53.096 55.300 0.059 0.000 0.911 797 M CB 2.419 35.051 32.600 0.054 0.000 1.447 797 M HN 0.254 nan 8.290 nan 0.000 0.407 798 P HA -0.017 nan 4.420 nan 0.000 0.225 798 P C 0.107 177.400 177.300 -0.012 0.000 1.156 798 P CA 0.745 63.797 63.100 -0.079 0.000 0.787 798 P CB 0.307 31.877 31.700 -0.217 0.000 0.802 799 S N -1.039 114.690 115.700 0.049 0.000 2.204 799 S HA 0.383 4.856 4.470 0.005 0.000 0.178 799 S C -0.141 174.499 174.600 0.068 0.000 1.493 799 S CA -0.614 57.619 58.200 0.055 0.000 1.266 799 S CB -1.084 62.161 63.200 0.076 0.000 1.232 799 S HN -0.078 nan 8.310 nan 0.000 0.406 800 I N 2.275 122.884 120.570 0.065 0.000 2.329 800 I HA 0.176 4.349 4.170 0.005 0.000 0.295 800 I C 0.079 176.264 176.117 0.114 0.000 1.109 800 I CA -0.112 61.250 61.300 0.103 0.000 1.297 800 I CB 0.325 38.380 38.000 0.091 0.000 1.433 800 I HN 0.397 nan 8.210 nan 0.000 0.509 801 E N 7.119 127.413 120.200 0.157 0.000 2.052 801 E HA 0.529 4.882 4.350 0.005 0.000 0.283 801 E C -0.613 176.053 176.600 0.109 0.000 1.071 801 E CA 0.007 56.480 56.400 0.122 0.000 0.851 801 E CB 1.378 31.152 29.700 0.124 0.000 1.066 801 E HN 0.483 nan 8.360 nan 0.000 0.396 802 I N 1.606 122.179 120.570 0.005 0.000 3.102 802 I HA 0.716 4.889 4.170 0.005 0.000 0.310 802 I C -0.769 175.285 176.117 -0.106 0.000 1.246 802 I CA -0.569 60.660 61.300 -0.119 0.000 0.979 802 I CB 2.140 40.072 38.000 -0.113 0.000 1.267 802 I HN 0.557 nan 8.210 nan 0.000 0.451 803 G N 1.397 110.108 108.800 -0.148 0.000 2.698 803 G HA2 0.454 4.417 3.960 0.005 0.000 0.293 803 G HA3 0.454 4.417 3.960 0.005 0.000 0.293 803 G C -0.777 174.049 174.900 -0.123 0.000 1.437 803 G CA -0.185 44.846 45.100 -0.115 0.000 0.852 803 G HN 0.437 nan 8.290 nan 0.000 0.499 804 T N 0.005 114.496 114.554 -0.105 0.000 3.145 804 T HA 0.439 4.791 4.350 0.005 0.000 0.281 804 T C -0.213 174.436 174.700 -0.084 0.000 1.003 804 T CA 0.187 62.231 62.100 -0.092 0.000 0.901 804 T CB 0.279 69.100 68.868 -0.080 0.000 1.112 804 T HN 0.413 nan 8.240 nan 0.000 0.535 805 V N 0.375 120.235 119.914 -0.090 0.000 3.012 805 V HA 0.791 4.914 4.120 0.005 0.000 0.307 805 V C 0.416 176.469 176.094 -0.069 0.000 1.166 805 V CA -0.324 61.927 62.300 -0.081 0.000 0.974 805 V CB 1.518 33.278 31.823 -0.105 0.000 1.040 805 V HN 0.538 nan 8.190 nan 0.000 0.428 806 G N 2.188 110.958 108.800 -0.050 0.000 2.782 806 G HA2 0.395 4.358 3.960 0.005 0.000 0.228 806 G HA3 0.395 4.358 3.960 0.005 0.000 0.228 806 G C 0.684 175.566 174.900 -0.030 0.000 1.372 806 G CA 0.046 45.126 45.100 -0.035 0.000 0.862 806 G HN 2.541 nan 8.290 nan 0.000 0.547 807 G N -0.975 107.816 108.800 -0.016 0.000 2.582 807 G HA2 0.169 4.132 3.960 0.005 0.000 0.288 807 G HA3 0.169 4.132 3.960 0.005 0.000 0.288 807 G C 1.905 176.803 174.900 -0.004 0.000 1.247 807 G CA 2.007 47.101 45.100 -0.009 0.000 0.972 807 G HN 2.525 nan 8.290 nan 0.000 0.557 808 G N -1.438 107.358 108.800 -0.006 0.000 2.679 808 G HA2 0.187 4.149 3.960 0.005 0.000 0.212 808 G HA3 0.187 4.149 3.960 0.005 0.000 0.212 808 G C 1.592 176.484 174.900 -0.014 0.000 1.137 808 G CA 1.954 47.056 45.100 0.003 0.000 0.787 808 G HN 1.000 nan 8.290 nan 0.000 0.534 809 T N 1.185 115.720 114.554 -0.032 0.000 3.051 809 T HA -0.058 4.295 4.350 0.005 0.000 0.269 809 T C 2.073 176.753 174.700 -0.034 0.000 1.127 809 T CA 0.681 62.756 62.100 -0.042 0.000 1.107 809 T CB -0.139 68.694 68.868 -0.058 0.000 0.898 809 T HN 0.298 nan 8.240 nan 0.000 0.517 810 N N 0.835 119.521 118.700 -0.023 0.000 2.422 810 N HA 0.123 4.866 4.740 0.005 0.000 0.181 810 N C 0.382 175.875 175.510 -0.028 0.000 1.080 810 N CA 0.169 53.205 53.050 -0.023 0.000 0.893 810 N CB 0.144 38.624 38.487 -0.012 0.000 0.973 810 N HN 0.406 nan 8.380 nan 0.000 0.456 811 L N 1.246 122.457 121.223 -0.020 0.000 2.417 811 L HA 0.171 4.514 4.340 0.005 0.000 0.268 811 L C 1.860 178.693 176.870 -0.062 0.000 1.158 811 L CA -0.309 54.511 54.840 -0.033 0.000 0.819 811 L CB 1.075 43.145 42.059 0.017 0.000 1.112 811 L HN -0.082 nan 8.230 nan 0.000 0.458 812 L N 2.245 123.403 121.223 -0.109 0.000 2.056 812 L HA -0.086 4.257 4.340 0.005 0.000 0.207 812 L C -0.389 176.426 176.870 -0.092 0.000 1.078 812 L CA 1.252 56.027 54.840 -0.109 0.000 0.749 812 L CB -1.387 40.584 42.059 -0.147 0.000 0.901 812 L HN 0.579 nan 8.230 nan 0.000 0.433 813 P HA -0.150 nan 4.420 nan 0.000 0.216 813 P C 1.454 178.732 177.300 -0.036 0.000 1.153 813 P CA 0.988 64.048 63.100 -0.067 0.000 0.848 813 P CB -0.024 31.640 31.700 -0.060 0.000 0.787 814 Q N -0.035 119.750 119.800 -0.026 0.000 2.084 814 Q HA -0.185 4.158 4.340 0.005 0.000 0.202 814 Q C 2.137 178.120 176.000 -0.028 0.000 0.978 814 Q CA 1.435 57.227 55.803 -0.018 0.000 0.844 814 Q CB -1.219 27.511 28.738 -0.013 0.000 0.898 814 Q HN 0.452 nan 8.270 nan 0.000 0.426 815 Q N 0.414 120.192 119.800 -0.036 0.000 2.234 815 Q HA -0.094 4.249 4.340 0.005 0.000 0.206 815 Q C 2.057 178.039 176.000 -0.030 0.000 0.980 815 Q CA 1.291 57.072 55.803 -0.036 0.000 0.869 815 Q CB -0.167 28.546 28.738 -0.042 0.000 0.912 815 Q HN 0.472 nan 8.270 nan 0.000 0.436 816 A N 0.004 122.805 122.820 -0.032 0.000 1.877 816 A HA -0.205 4.118 4.320 0.005 0.000 0.216 816 A C 2.236 179.812 177.584 -0.013 0.000 1.186 816 A CA 1.372 53.394 52.037 -0.025 0.000 0.620 816 A CB -0.867 18.115 19.000 -0.030 0.000 0.822 816 A HN 0.516 nan 8.150 nan 0.000 0.443 817 C N -0.706 118.587 119.300 -0.011 0.000 2.432 817 C HA 0.060 4.523 4.460 0.005 0.000 0.282 817 C C 2.567 177.556 174.990 -0.002 0.000 1.388 817 C CA 0.672 59.689 59.018 -0.002 0.000 1.777 817 C CB -1.486 26.253 27.740 -0.002 0.000 1.882 817 C HN 0.594 nan 8.230 nan 0.000 0.520 818 L N 0.239 121.454 121.223 -0.013 0.000 2.095 818 L HA -0.148 4.195 4.340 0.005 0.000 0.204 818 L C 2.839 179.711 176.870 0.003 0.000 1.080 818 L CA 1.345 56.176 54.840 -0.014 0.000 0.759 818 L CB -0.718 41.323 42.059 -0.030 0.000 0.914 818 L HN 0.424 nan 8.230 nan 0.000 0.439 819 Q N -0.451 119.350 119.800 0.001 0.000 2.124 819 Q HA -0.265 4.078 4.340 0.005 0.000 0.202 819 Q C 2.188 178.202 176.000 0.025 0.000 0.977 819 Q CA 1.453 57.261 55.803 0.009 0.000 0.850 819 Q CB -0.286 28.451 28.738 -0.002 0.000 0.901 819 Q HN 0.516 nan 8.270 nan 0.000 0.429 820 M N 0.581 120.195 119.600 0.023 0.000 2.260 820 M HA -0.171 4.311 4.480 0.005 0.000 0.261 820 M C 1.246 177.591 176.300 0.075 0.000 1.066 820 M CA 1.412 56.734 55.300 0.036 0.000 1.082 820 M CB 0.164 32.782 32.600 0.030 0.000 1.388 820 M HN 0.169 nan 8.290 nan 0.000 0.419 821 L N -0.965 120.311 121.223 0.089 0.000 2.693 821 L HA 0.296 4.639 4.340 0.005 0.000 0.235 821 L C 0.992 177.968 176.870 0.177 0.000 1.127 821 L CA 0.073 55.018 54.840 0.174 0.000 0.914 821 L CB -0.079 42.036 42.059 0.093 0.000 1.193 821 L HN 0.513 nan 8.230 nan 0.000 0.502 822 G N 0.896 109.754 108.800 0.097 0.000 2.338 822 G HA2 -0.220 3.743 3.960 0.005 0.000 0.296 822 G HA3 -0.220 3.743 3.960 0.005 0.000 0.296 822 G C 0.404 175.345 174.900 0.068 0.000 1.040 822 G CA 0.531 45.676 45.100 0.076 0.000 1.004 822 G HN 0.203 nan 8.290 nan 0.000 0.509 823 V N -0.654 119.281 119.914 0.035 0.000 3.431 823 V HA 0.222 4.345 4.120 0.005 0.000 0.255 823 V C 1.458 177.545 176.094 -0.012 0.000 1.403 823 V CA 0.638 62.943 62.300 0.008 0.000 1.101 823 V CB 0.348 32.161 31.823 -0.016 0.000 0.891 823 V HN 0.593 nan 8.190 nan 0.000 0.446 824 Q N 1.597 121.389 119.800 -0.013 0.000 2.636 824 Q HA 0.079 4.422 4.340 0.005 0.000 0.384 824 Q C 0.902 176.887 176.000 -0.026 0.000 1.200 824 Q CA 2.027 57.816 55.803 -0.023 0.000 1.120 824 Q CB -0.122 28.606 28.738 -0.018 0.000 1.170 824 Q HN 0.796 nan 8.270 nan 0.000 0.445 825 G N 2.004 110.783 108.800 -0.036 0.000 2.749 825 G HA2 -0.135 3.828 3.960 0.005 0.000 0.242 825 G HA3 -0.135 3.828 3.960 0.005 0.000 0.242 825 G C -0.466 174.407 174.900 -0.045 0.000 1.364 825 G CA 0.006 45.083 45.100 -0.038 0.000 0.888 825 G HN 1.174 nan 8.290 nan 0.000 0.566 826 A N -1.257 121.536 122.820 -0.046 0.000 2.371 826 A HA 0.525 4.848 4.320 0.005 0.000 0.257 826 A C 0.887 178.457 177.584 -0.023 0.000 1.089 826 A CA 0.685 52.688 52.037 -0.057 0.000 0.794 826 A CB 0.849 19.811 19.000 -0.064 0.000 1.029 826 A HN 2.332 nan 8.150 nan 0.000 0.488 827 C N 4.061 123.349 119.300 -0.019 0.000 2.192 827 C HA 0.418 4.881 4.460 0.005 0.000 0.337 827 C C 1.519 176.529 174.990 0.032 0.000 1.103 827 C CA -0.967 58.056 59.018 0.007 0.000 1.581 827 C CB -1.903 25.842 27.740 0.008 0.000 2.070 827 C HN 0.968 nan 8.230 nan 0.000 0.485 828 K N 3.029 123.451 120.400 0.037 0.000 2.015 828 K HA -0.173 4.150 4.320 0.005 0.000 0.216 828 K C 1.374 178.009 176.600 0.059 0.000 1.052 828 K CA 2.393 58.713 56.287 0.055 0.000 0.937 828 K CB -0.443 32.082 32.500 0.041 0.000 0.719 828 K HN 0.614 nan 8.250 nan 0.000 0.446 829 D N 0.316 120.741 120.400 0.043 0.000 2.088 829 D HA -0.135 4.507 4.640 0.005 0.000 0.191 829 D C 0.216 176.545 176.300 0.049 0.000 0.992 829 D CA 1.360 55.384 54.000 0.041 0.000 0.831 829 D CB -0.496 40.322 40.800 0.031 0.000 0.973 829 D HN 0.264 nan 8.370 nan 0.000 0.447 830 N N 0.715 119.443 118.700 0.047 0.000 2.706 830 N HA 0.214 4.957 4.740 0.005 0.000 0.240 830 N C -2.878 172.668 175.510 0.059 0.000 1.039 830 N CA -1.937 51.145 53.050 0.052 0.000 0.888 830 N CB 1.310 39.821 38.487 0.039 0.000 1.128 830 N HN -0.256 nan 8.380 nan 0.000 0.512 831 P HA 0.145 nan 4.420 nan 0.000 0.261 831 P C 0.765 178.098 177.300 0.055 0.000 1.183 831 P CA 0.763 63.927 63.100 0.107 0.000 0.761 831 P CB 0.673 32.545 31.700 0.287 0.000 0.785 832 G N 2.935 111.728 108.800 -0.012 0.000 2.234 832 G HA2 -0.295 3.668 3.960 0.005 0.000 0.235 832 G HA3 -0.295 3.668 3.960 0.005 0.000 0.235 832 G C 1.272 176.164 174.900 -0.013 0.000 0.997 832 G CA 0.457 45.544 45.100 -0.021 0.000 0.623 832 G HN 0.500 nan 8.290 nan 0.000 0.514 833 E N 1.473 121.674 120.200 0.002 0.000 2.097 833 E HA -0.115 4.238 4.350 0.005 0.000 0.196 833 E C 2.306 178.903 176.600 -0.006 0.000 1.000 833 E CA 2.145 58.548 56.400 0.006 0.000 0.804 833 E CB -0.342 29.368 29.700 0.018 0.000 0.740 833 E HN 0.552 nan 8.360 nan 0.000 0.454 834 N N 0.157 118.848 118.700 -0.016 0.000 2.084 834 N HA -0.127 4.616 4.740 0.005 0.000 0.190 834 N C 1.636 177.120 175.510 -0.043 0.000 1.030 834 N CA 1.606 54.641 53.050 -0.024 0.000 0.849 834 N CB -0.767 37.702 38.487 -0.030 0.000 1.012 834 N HN 0.288 nan 8.380 nan 0.000 0.423 835 A N 1.654 124.443 122.820 -0.053 0.000 1.865 835 A HA -0.146 4.177 4.320 0.005 0.000 0.217 835 A C 2.291 179.846 177.584 -0.049 0.000 1.191 835 A CA 1.419 53.420 52.037 -0.061 0.000 0.623 835 A CB -0.568 18.394 19.000 -0.063 0.000 0.826 835 A HN 0.226 nan 8.150 nan 0.000 0.444 836 R N -1.293 119.187 120.500 -0.033 0.000 2.091 836 R HA -0.198 4.145 4.340 0.005 0.000 0.238 836 R C 2.557 178.834 176.300 -0.038 0.000 1.136 836 R CA 1.766 57.850 56.100 -0.026 0.000 0.959 836 R CB -0.281 30.013 30.300 -0.011 0.000 0.856 836 R HN 0.658 nan 8.270 nan 0.000 0.437 837 Q N 0.943 120.720 119.800 -0.038 0.000 2.084 837 Q HA -0.166 4.177 4.340 0.005 0.000 0.202 837 Q C 1.877 177.802 176.000 -0.126 0.000 0.978 837 Q CA 1.449 57.217 55.803 -0.058 0.000 0.844 837 Q CB -0.357 28.370 28.738 -0.018 0.000 0.898 837 Q HN 0.240 nan 8.270 nan 0.000 0.426 838 L N 0.146 121.304 121.223 -0.108 0.000 2.083 838 L HA -0.009 4.334 4.340 0.005 0.000 0.209 838 L C 2.067 178.872 176.870 -0.108 0.000 1.083 838 L CA 2.160 56.922 54.840 -0.131 0.000 0.752 838 L CB -1.182 40.813 42.059 -0.106 0.000 0.899 838 L HN 0.264 nan 8.230 nan 0.000 0.433 839 A N -0.496 122.282 122.820 -0.071 0.000 1.908 839 A HA -0.240 4.083 4.320 0.005 0.000 0.218 839 A C 2.476 180.031 177.584 -0.049 0.000 1.181 839 A CA 1.867 53.884 52.037 -0.034 0.000 0.627 839 A CB -0.560 18.429 19.000 -0.019 0.000 0.818 839 A HN 0.483 nan 8.150 nan 0.000 0.445 840 R N -0.747 119.707 120.500 -0.077 0.000 2.096 840 R HA -0.043 4.300 4.340 0.005 0.000 0.235 840 R C 1.993 178.212 176.300 -0.135 0.000 1.127 840 R CA 1.536 57.584 56.100 -0.086 0.000 0.968 840 R CB -0.433 29.820 30.300 -0.078 0.000 0.861 840 R HN 0.612 nan 8.270 nan 0.000 0.440 841 I N -0.006 120.426 120.570 -0.231 0.000 2.226 841 I HA -0.254 3.919 4.170 0.005 0.000 0.245 841 I C 2.192 178.224 176.117 -0.143 0.000 1.100 841 I CA 1.024 62.143 61.300 -0.301 0.000 1.374 841 I CB -0.220 37.505 38.000 -0.459 0.000 1.057 841 I HN -0.024 nan 8.210 nan 0.000 0.413 842 V N 0.070 119.935 119.914 -0.082 0.000 2.287 842 V HA -0.363 3.760 4.120 0.005 0.000 0.248 842 V C 2.592 178.675 176.094 -0.020 0.000 1.053 842 V CA 2.034 64.326 62.300 -0.013 0.000 1.027 842 V CB -0.601 31.264 31.823 0.069 0.000 0.646 842 V HN 0.646 nan 8.190 nan 0.000 0.447 843 C N 0.735 120.021 119.300 -0.024 0.000 2.446 843 C HA -0.040 4.423 4.460 0.005 0.000 0.277 843 C C 2.970 177.945 174.990 -0.024 0.000 1.275 843 C CA 0.856 59.864 59.018 -0.017 0.000 1.727 843 C CB -1.534 26.198 27.740 -0.013 0.000 2.010 843 C HN 0.651 nan 8.230 nan 0.000 0.486 844 G N -0.229 108.547 108.800 -0.039 0.000 2.446 844 G HA2 -0.203 3.760 3.960 0.005 0.000 0.217 844 G HA3 -0.203 3.760 3.960 0.005 0.000 0.217 844 G C 1.752 176.641 174.900 -0.017 0.000 1.168 844 G CA 1.682 46.766 45.100 -0.027 0.000 0.771 844 G HN 0.540 nan 8.290 nan 0.000 0.551 845 T N 0.875 115.413 114.554 -0.027 0.000 2.833 845 T HA -0.094 4.259 4.350 0.005 0.000 0.269 845 T C 2.486 177.172 174.700 -0.023 0.000 1.054 845 T CA 1.107 63.196 62.100 -0.018 0.000 1.135 845 T CB -0.214 68.640 68.868 -0.023 0.000 0.869 845 T HN 0.064 nan 8.240 nan 0.000 0.466 846 V N 1.557 121.453 119.914 -0.030 0.000 2.343 846 V HA -0.179 3.944 4.120 0.005 0.000 0.247 846 V C 2.442 178.532 176.094 -0.006 0.000 1.051 846 V CA 1.784 64.062 62.300 -0.036 0.000 1.036 846 V CB -0.590 31.215 31.823 -0.030 0.000 0.654 846 V HN 0.477 nan 8.190 nan 0.000 0.451 847 M N -0.122 119.475 119.600 -0.004 0.000 2.108 847 M HA -0.186 4.297 4.480 0.005 0.000 0.261 847 M C 2.190 178.496 176.300 0.011 0.000 1.066 847 M CA 2.201 57.500 55.300 -0.002 0.000 1.107 847 M CB -0.312 32.276 32.600 -0.020 0.000 1.356 847 M HN 0.356 nan 8.290 nan 0.000 0.406 848 A N 0.247 123.074 122.820 0.012 0.000 1.859 848 A HA -0.140 4.183 4.320 0.005 0.000 0.217 848 A C 2.300 179.913 177.584 0.049 0.000 1.198 848 A CA 2.132 54.184 52.037 0.024 0.000 0.629 848 A CB -1.870 17.144 19.000 0.023 0.000 0.830 848 A HN 0.634 nan 8.150 nan 0.000 0.446 849 G N -0.760 108.073 108.800 0.054 0.000 2.440 849 G HA2 -0.226 3.736 3.960 0.005 0.000 0.218 849 G HA3 -0.226 3.736 3.960 0.005 0.000 0.218 849 G C 1.411 176.472 174.900 0.268 0.000 1.154 849 G CA 1.086 46.271 45.100 0.141 0.000 0.767 849 G HN 0.497 nan 8.290 nan 0.000 0.552 850 E N 0.055 120.355 120.200 0.166 0.000 2.058 850 E HA -0.113 4.239 4.350 0.005 0.000 0.194 850 E C 2.556 179.195 176.600 0.065 0.000 0.997 850 E CA 0.568 57.050 56.400 0.136 0.000 0.801 850 E CB -0.523 29.224 29.700 0.079 0.000 0.746 850 E HN 0.295 nan 8.360 nan 0.000 0.450 851 L N 1.132 122.382 121.223 0.044 0.000 1.971 851 L HA -0.208 4.135 4.340 0.005 0.000 0.215 851 L C 2.583 179.466 176.870 0.022 0.000 1.072 851 L CA 2.003 56.855 54.840 0.020 0.000 0.758 851 L CB -1.341 40.727 42.059 0.014 0.000 0.889 851 L HN 0.057 nan 8.230 nan 0.000 0.433 852 S N -1.285 114.441 115.700 0.042 0.000 2.356 852 S HA -0.178 4.295 4.470 0.005 0.000 0.223 852 S C 1.977 176.582 174.600 0.008 0.000 1.032 852 S CA 1.565 59.788 58.200 0.038 0.000 1.005 852 S CB -0.485 62.751 63.200 0.061 0.000 0.867 852 S HN 0.366 nan 8.310 nan 0.000 0.449 853 L N 1.582 122.792 121.223 -0.022 0.000 2.056 853 L HA 0.054 4.397 4.340 0.005 0.000 0.207 853 L C 2.234 179.037 176.870 -0.113 0.000 1.078 853 L CA 1.901 56.653 54.840 -0.146 0.000 0.749 853 L CB -0.865 40.897 42.059 -0.494 0.000 0.901 853 L HN 0.279 nan 8.230 nan 0.000 0.433 854 M N -0.198 119.356 119.600 -0.078 0.000 2.080 854 M HA -0.193 4.290 4.480 0.005 0.000 0.260 854 M C 2.423 178.690 176.300 -0.055 0.000 1.068 854 M CA 1.924 57.189 55.300 -0.058 0.000 1.109 854 M CB -1.811 30.772 32.600 -0.029 0.000 1.342 854 M HN 0.466 nan 8.290 nan 0.000 0.405 855 A N 0.327 123.123 122.820 -0.041 0.000 1.851 855 A HA -0.100 4.223 4.320 0.005 0.000 0.216 855 A C 2.458 179.993 177.584 -0.083 0.000 1.195 855 A CA 2.788 54.797 52.037 -0.047 0.000 0.622 855 A CB -1.277 17.714 19.000 -0.014 0.000 0.831 855 A HN 0.497 nan 8.150 nan 0.000 0.444 856 A N -0.531 122.262 122.820 -0.044 0.000 1.927 856 A HA -0.177 4.146 4.320 0.005 0.000 0.220 856 A C 2.221 179.750 177.584 -0.091 0.000 1.185 856 A CA 1.864 53.883 52.037 -0.029 0.000 0.639 856 A CB -0.729 18.287 19.000 0.027 0.000 0.820 856 A HN 0.514 nan 8.150 nan 0.000 0.451 857 L N -1.203 119.970 121.223 -0.083 0.000 2.056 857 L HA -0.163 4.180 4.340 0.005 0.000 0.207 857 L C 3.112 179.924 176.870 -0.096 0.000 1.078 857 L CA 0.974 55.766 54.840 -0.080 0.000 0.749 857 L CB -0.510 41.505 42.059 -0.074 0.000 0.901 857 L HN 0.454 nan 8.230 nan 0.000 0.433 858 A N 0.024 122.780 122.820 -0.107 0.000 1.877 858 A HA -0.151 4.172 4.320 0.005 0.000 0.216 858 A C 2.425 179.913 177.584 -0.161 0.000 1.186 858 A CA 1.688 53.661 52.037 -0.106 0.000 0.620 858 A CB -0.746 18.202 19.000 -0.087 0.000 0.822 858 A HN 0.382 nan 8.150 nan 0.000 0.443 859 A N -1.754 120.894 122.820 -0.287 0.000 2.168 859 A HA 0.367 4.689 4.320 0.005 0.000 0.215 859 A C 1.818 179.145 177.584 -0.429 0.000 1.152 859 A CA 1.376 53.111 52.037 -0.504 0.000 0.716 859 A CB -1.051 17.291 19.000 -1.098 0.000 0.794 859 A HN 2.033 nan 8.150 nan 0.000 0.465 860 G N -1.542 107.117 108.800 -0.234 0.000 2.182 860 G HA2 -0.274 3.688 3.960 0.005 0.000 0.248 860 G HA3 -0.274 3.688 3.960 0.005 0.000 0.248 860 G C 0.246 175.196 174.900 0.084 0.000 1.042 860 G CA 0.644 45.708 45.100 -0.059 0.000 0.775 860 G HN 0.806 nan 8.290 nan 0.000 0.501 861 H N -1.550 117.510 119.070 -0.016 0.000 2.592 861 H HA 0.237 4.796 4.556 0.005 0.000 0.265 861 H C 2.492 177.809 175.328 -0.018 0.000 0.955 861 H CA 0.110 56.149 56.048 -0.015 0.000 1.175 861 H CB 0.433 30.188 29.762 -0.013 0.000 1.433 861 H HN 0.295 nan 8.280 nan 0.000 0.537 862 L N 0.746 122.021 121.223 0.086 0.000 2.013 862 L HA -0.187 4.156 4.340 0.005 0.000 0.212 862 L C 2.164 179.049 176.870 0.025 0.000 1.073 862 L CA 1.395 56.255 54.840 0.033 0.000 0.753 862 L CB -0.551 41.506 42.059 -0.004 0.000 0.890 862 L HN 0.097 nan 8.230 nan 0.000 0.432 863 V N -0.323 119.607 119.914 0.026 0.000 2.427 863 V HA -0.241 3.882 4.120 0.005 0.000 0.248 863 V C 2.613 178.715 176.094 0.013 0.000 1.051 863 V CA 1.502 63.811 62.300 0.015 0.000 1.048 863 V CB -0.571 31.260 31.823 0.013 0.000 0.666 863 V HN 0.452 nan 8.190 nan 0.000 0.456 864 K N -0.077 120.335 120.400 0.019 0.000 2.002 864 K HA 0.042 4.365 4.320 0.005 0.000 0.209 864 K C 0.892 177.490 176.600 -0.004 0.000 1.048 864 K CA 1.038 57.325 56.287 -0.001 0.000 0.930 864 K CB -0.245 32.242 32.500 -0.022 0.000 0.714 864 K HN 0.492 nan 8.250 nan 0.000 0.438 865 S N 0.000 115.704 115.700 0.006 0.000 2.498 865 S HA 0.000 4.473 4.470 0.005 0.000 0.327 865 S CA 0.000 58.204 58.200 0.007 0.000 1.107 865 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 865 S HN 0.000 nan 8.310 nan 0.000 0.517