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 2qy0_1_B DATA FIRST_RESID 447 DATA SEQUENCE IIGGQKAKMG NFPWQVFTNI HGRGGGALLG DRWILTAAHT LYPKEHEXXX DATA SEQUENCE XASLDVFLGH TNVEELMKLG NHPIRRVSVH PDYRQDESYN FEGDIALLEL DATA SEQUENCE ENSVTLGPNL LPICLPDNDT FYDLGLMGYV SGFGVMEEKI AHDLRFVRLP DATA SEQUENCE VANPQAcENW LRGKNRMDVF SQNMFcAGHP SLKQDAcQGD SGGVFAVRDP DATA SEQUENCE NTDRWVATGI VSWGIGcSRG YGFYTKVLNY VDWIKKEMEE 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 447 I HA 0.000 nan 4.170 nan 0.000 0.288 447 I C 0.000 176.102 176.117 -0.025 0.000 1.063 447 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 447 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 448 I N 3.845 124.402 120.570 -0.022 0.000 2.412 448 I HA 0.521 4.688 4.170 -0.005 0.000 0.296 448 I C 1.251 177.344 176.117 -0.041 0.000 0.987 448 I CA -0.261 61.023 61.300 -0.027 0.000 1.180 448 I CB 1.882 39.873 38.000 -0.015 0.000 1.340 448 I HN 0.895 nan 8.210 nan 0.000 0.455 449 G N 4.097 112.868 108.800 -0.048 0.000 2.225 449 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.267 449 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.267 449 G C 0.342 175.185 174.900 -0.094 0.000 1.024 449 G CA 0.341 45.405 45.100 -0.060 0.000 0.784 449 G HN 1.001 nan 8.290 nan 0.000 0.507 450 G N -1.642 107.082 108.800 -0.126 0.000 2.828 450 G HA2 0.716 4.673 3.960 -0.005 0.000 0.244 450 G HA3 0.716 4.673 3.960 -0.005 0.000 0.244 450 G C -0.270 174.465 174.900 -0.275 0.000 1.365 450 G CA -0.440 44.522 45.100 -0.231 0.000 1.041 450 G HN 0.509 nan 8.290 nan 0.000 0.560 451 Q N -0.860 118.650 119.800 -0.483 0.000 2.458 451 Q HA 0.372 4.709 4.340 -0.005 0.000 0.282 451 Q C -0.885 174.963 176.000 -0.254 0.000 1.106 451 Q CA -0.862 54.713 55.803 -0.379 0.000 0.814 451 Q CB 2.499 30.944 28.738 -0.488 0.000 1.425 451 Q HN 0.313 nan 8.270 nan 0.000 0.437 452 K N 0.900 121.261 120.400 -0.066 0.000 2.447 452 K HA 0.265 4.582 4.320 -0.005 0.000 0.281 452 K C -0.448 176.291 176.600 0.231 0.000 1.031 452 K CA -0.155 56.168 56.287 0.060 0.000 1.019 452 K CB 0.543 33.082 32.500 0.064 0.000 0.918 452 K HN 0.582 nan 8.250 nan 0.000 0.476 453 A N 4.025 127.036 122.820 0.318 0.000 2.407 453 A HA 0.126 4.443 4.320 -0.005 0.000 0.248 453 A C -0.233 177.452 177.584 0.168 0.000 1.082 453 A CA -0.074 52.209 52.037 0.410 0.000 0.785 453 A CB 0.316 19.526 19.000 0.350 0.000 1.020 453 A HN 0.673 nan 8.150 nan 0.000 0.489 454 K N 1.525 121.967 120.400 0.070 0.000 2.110 454 K HA 0.353 4.670 4.320 -0.005 0.000 0.263 454 K C -0.024 176.504 176.600 -0.120 0.000 0.975 454 K CA -0.558 55.711 56.287 -0.030 0.000 0.895 454 K CB 0.897 33.365 32.500 -0.053 0.000 1.060 454 K HN 0.696 nan 8.250 nan 0.000 0.448 455 M N 2.006 121.523 119.600 -0.138 0.000 2.286 455 M HA -0.090 4.387 4.480 -0.005 0.000 0.365 455 M C 1.157 177.320 176.300 -0.228 0.000 1.443 455 M CA 1.499 56.675 55.300 -0.206 0.000 0.951 455 M CB -0.535 31.930 32.600 -0.225 0.000 1.961 455 M HN 1.096 nan 8.290 nan 0.000 0.468 456 G N 3.497 112.130 108.800 -0.279 0.000 2.213 456 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.236 456 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.236 456 G C 0.836 175.421 174.900 -0.526 0.000 0.991 456 G CA 0.459 45.357 45.100 -0.336 0.000 0.629 456 G HN 0.725 nan 8.290 nan 0.000 0.517 457 N N -0.466 117.864 118.700 -0.617 0.000 2.120 457 N HA 0.071 4.808 4.740 -0.005 0.000 0.188 457 N C 0.295 174.796 175.510 -1.680 0.000 1.024 457 N CA 1.345 53.727 53.050 -1.113 0.000 0.852 457 N CB -0.098 37.709 38.487 -1.134 0.000 1.003 457 N HN 0.421 nan 8.380 nan 0.000 0.424 458 F N -0.282 119.119 119.950 -0.914 0.000 2.584 458 F HA 0.334 4.858 4.527 -0.005 0.000 0.328 458 F C -1.908 173.130 175.800 -1.271 0.000 1.407 458 F CA -1.693 55.441 58.000 -1.443 0.000 1.145 458 F CB 1.533 39.952 39.000 -0.968 0.000 1.440 458 F HN -0.103 nan 8.300 nan 0.000 0.580 459 P HA -0.153 nan 4.420 nan 0.000 0.225 459 P C 0.990 178.157 177.300 -0.223 0.000 1.148 459 P CA 1.235 64.064 63.100 -0.451 0.000 0.779 459 P CB -0.134 31.389 31.700 -0.295 0.000 0.780 460 W N -0.207 121.103 121.300 0.016 0.000 3.180 460 W HA 0.325 4.982 4.660 -0.005 0.000 0.254 460 W C 0.635 177.211 176.519 0.094 0.000 1.318 460 W CA -0.592 56.785 57.345 0.055 0.000 1.608 460 W CB -1.473 28.024 29.460 0.062 0.000 1.124 460 W HN -0.127 nan 8.180 nan 0.000 0.694 461 Q N 2.165 121.943 119.800 -0.037 0.000 2.332 461 Q HA 0.361 4.698 4.340 -0.005 0.000 0.263 461 Q C -0.784 175.371 176.000 0.258 0.000 0.979 461 Q CA 0.005 55.885 55.803 0.129 0.000 0.885 461 Q CB 1.158 29.875 28.738 -0.036 0.000 1.218 461 Q HN 0.116 nan 8.270 nan 0.000 0.405 462 V N 4.928 125.039 119.914 0.329 0.000 2.769 462 V HA 0.495 4.612 4.120 -0.005 0.000 0.312 462 V C -1.007 175.370 176.094 0.470 0.000 1.061 462 V CA -0.852 61.653 62.300 0.343 0.000 0.931 462 V CB 1.621 33.584 31.823 0.234 0.000 1.010 462 V HN 0.804 nan 8.190 nan 0.000 0.433 463 F N 3.625 123.733 119.950 0.264 0.000 2.402 463 F HA 0.673 5.197 4.527 -0.005 0.000 0.355 463 F C 0.415 176.324 175.800 0.181 0.000 1.123 463 F CA -0.102 57.999 58.000 0.168 0.000 1.021 463 F CB 1.471 40.365 39.000 -0.177 0.000 1.160 463 F HN 0.653 nan 8.300 nan 0.000 0.451 464 T N 2.011 116.484 114.554 -0.136 0.000 2.918 464 T HA 0.440 4.787 4.350 -0.005 0.000 0.286 464 T C -0.936 173.635 174.700 -0.214 0.000 1.026 464 T CA -0.884 61.183 62.100 -0.054 0.000 1.031 464 T CB 1.670 70.511 68.868 -0.045 0.000 1.046 464 T HN 0.568 nan 8.240 nan 0.000 0.479 465 N N 1.370 120.070 118.700 0.001 0.000 2.707 465 N HA 0.386 5.123 4.740 -0.005 0.000 0.249 465 N C -0.374 175.118 175.510 -0.030 0.000 1.299 465 N CA -0.595 52.455 53.050 0.001 0.000 0.769 465 N CB 0.086 38.685 38.487 0.187 0.000 1.236 465 N HN 0.747 nan 8.380 nan 0.000 0.524 466 I N 0.175 120.681 120.570 -0.107 0.000 3.904 466 I HA 0.140 4.307 4.170 -0.005 0.000 0.235 466 I C 0.553 176.451 176.117 -0.365 0.000 1.062 466 I CA -0.144 61.009 61.300 -0.246 0.000 1.574 466 I CB -0.017 37.821 38.000 -0.270 0.000 1.503 466 I HN 0.363 nan 8.210 nan 0.000 0.463 467 H N 1.630 120.628 119.070 -0.119 0.000 2.539 467 H HA 0.509 5.062 4.556 -0.005 0.000 0.293 467 H C 0.228 175.552 175.328 -0.007 0.000 1.156 467 H CA 0.497 56.469 56.048 -0.127 0.000 1.012 467 H CB 0.187 29.782 29.762 -0.279 0.000 1.600 467 H HN 0.521 nan 8.280 nan 0.000 0.538 468 G N 0.776 109.612 108.800 0.060 0.000 2.353 468 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.615 468 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.615 468 G C -0.999 173.892 174.900 -0.015 0.000 1.280 468 G CA -1.182 43.952 45.100 0.057 0.000 1.000 468 G HN 0.337 nan 8.290 nan 0.000 0.516 469 R N 0.124 120.601 120.500 -0.038 0.000 2.438 469 R HA 0.583 4.920 4.340 -0.005 0.000 0.287 469 R C 0.697 176.906 176.300 -0.152 0.000 1.077 469 R CA 0.742 56.734 56.100 -0.180 0.000 1.034 469 R CB 0.560 30.786 30.300 -0.123 0.000 0.993 469 R HN 1.465 nan 8.270 nan 0.000 0.459 470 G N 0.915 109.558 108.800 -0.260 0.000 2.721 470 G HA2 0.579 4.536 3.960 -0.005 0.000 0.296 470 G HA3 0.579 4.536 3.960 -0.005 0.000 0.296 470 G C -1.344 173.501 174.900 -0.091 0.000 1.383 470 G CA -0.507 44.519 45.100 -0.123 0.000 0.788 470 G HN 0.778 nan 8.290 nan 0.000 0.500 471 G N -2.190 106.624 108.800 0.023 0.000 2.816 471 G HA2 0.933 4.890 3.960 -0.005 0.000 0.288 471 G HA3 0.933 4.890 3.960 -0.005 0.000 0.288 471 G C -0.339 174.629 174.900 0.114 0.000 1.334 471 G CA -0.116 45.056 45.100 0.119 0.000 0.978 471 G HN 1.660 nan 8.290 nan 0.000 0.493 472 G N -2.165 106.739 108.800 0.173 0.000 2.550 472 G HA2 0.756 4.713 3.960 -0.005 0.000 0.293 472 G HA3 0.756 4.713 3.960 -0.005 0.000 0.293 472 G C -1.579 173.464 174.900 0.239 0.000 1.402 472 G CA 0.269 45.473 45.100 0.173 0.000 0.784 472 G HN 1.648 nan 8.290 nan 0.000 0.482 473 A N -0.536 122.427 122.820 0.237 0.000 2.422 473 A HA 0.725 5.042 4.320 -0.005 0.000 0.302 473 A C -0.968 176.763 177.584 0.245 0.000 1.041 473 A CA -0.621 51.602 52.037 0.310 0.000 0.708 473 A CB 1.827 20.978 19.000 0.251 0.000 1.257 473 A HN 1.651 nan 8.150 nan 0.000 0.414 474 L N 2.346 123.738 121.223 0.281 0.000 2.416 474 L HA 0.526 4.862 4.340 -0.005 0.000 0.272 474 L C -0.809 176.176 176.870 0.190 0.000 1.161 474 L CA 0.459 55.427 54.840 0.213 0.000 0.845 474 L CB 0.100 42.277 42.059 0.198 0.000 1.119 474 L HN 0.565 nan 8.230 nan 0.000 0.464 475 L N 5.750 127.087 121.223 0.191 0.000 2.346 475 L HA 0.714 5.051 4.340 -0.005 0.000 0.276 475 L C 0.988 177.981 176.870 0.204 0.000 1.006 475 L CA -0.303 54.634 54.840 0.162 0.000 0.817 475 L CB 1.293 43.429 42.059 0.129 0.000 1.272 475 L HN 0.929 nan 8.230 nan 0.000 0.421 476 G N 2.750 111.641 108.800 0.152 0.000 2.582 476 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.288 476 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.288 476 G C 0.151 175.141 174.900 0.151 0.000 1.247 476 G CA 0.586 45.783 45.100 0.162 0.000 0.972 476 G HN 0.957 nan 8.290 nan 0.000 0.557 477 D N -0.611 119.877 120.400 0.147 0.000 2.513 477 D HA 0.187 4.824 4.640 -0.005 0.000 0.222 477 D C 1.378 177.705 176.300 0.045 0.000 1.210 477 D CA 0.639 54.691 54.000 0.087 0.000 0.825 477 D CB -0.118 40.722 40.800 0.066 0.000 1.037 477 D HN 1.003 nan 8.370 nan 0.000 0.506 478 R N -1.377 119.151 120.500 0.047 0.000 2.494 478 R HA 0.296 4.633 4.340 -0.005 0.000 0.400 478 R C -1.321 174.753 176.300 -0.377 0.000 0.856 478 R CA -0.669 55.332 56.100 -0.165 0.000 1.112 478 R CB -0.664 29.480 30.300 -0.260 0.000 1.697 478 R HN -0.073 nan 8.270 nan 0.000 0.544 479 W N 1.018 122.327 121.300 0.016 0.000 2.781 479 W HA 0.663 5.320 4.660 -0.005 0.000 0.345 479 W C -0.471 176.069 176.519 0.034 0.000 1.085 479 W CA -0.808 56.548 57.345 0.019 0.000 1.198 479 W CB 1.510 30.978 29.460 0.013 0.000 1.423 479 W HN -0.118 nan 8.180 nan 0.000 0.532 480 I N 2.994 123.739 120.570 0.292 0.000 2.499 480 I HA 0.252 4.419 4.170 -0.005 0.000 0.288 480 I C -1.120 175.127 176.117 0.216 0.000 1.048 480 I CA -1.028 60.395 61.300 0.204 0.000 1.062 480 I CB 1.571 39.646 38.000 0.126 0.000 1.238 480 I HN 0.109 nan 8.210 nan 0.000 0.426 481 L N 6.459 127.797 121.223 0.191 0.000 2.307 481 L HA 0.738 5.075 4.340 -0.005 0.000 0.282 481 L C -0.076 176.883 176.870 0.148 0.000 1.051 481 L CA 0.808 55.754 54.840 0.176 0.000 0.804 481 L CB 1.509 43.663 42.059 0.158 0.000 1.197 481 L HN 0.729 nan 8.230 nan 0.000 0.431 482 T N 2.754 117.384 114.554 0.126 0.000 2.637 482 T HA 0.760 5.107 4.350 -0.005 0.000 0.303 482 T C -1.554 173.167 174.700 0.034 0.000 1.288 482 T CA -0.056 62.090 62.100 0.077 0.000 1.040 482 T CB 0.958 69.857 68.868 0.052 0.000 1.644 482 T HN 0.840 nan 8.240 nan 0.000 0.480 483 A N 0.746 123.543 122.820 -0.039 0.000 2.301 483 A HA 0.723 5.040 4.320 -0.005 0.000 0.298 483 A C 1.522 178.994 177.584 -0.186 0.000 1.185 483 A CA 0.317 52.293 52.037 -0.102 0.000 0.830 483 A CB 0.307 19.203 19.000 -0.173 0.000 1.112 483 A HN 1.243 nan 8.150 nan 0.000 0.508 484 A N 1.838 124.524 122.820 -0.224 0.000 1.940 484 A HA -0.265 4.052 4.320 -0.005 0.000 0.221 484 A C 1.870 179.214 177.584 -0.400 0.000 1.190 484 A CA 2.195 53.986 52.037 -0.410 0.000 0.647 484 A CB -1.197 17.242 19.000 -0.936 0.000 0.821 484 A HN 1.152 nan 8.150 nan 0.000 0.457 485 H N -2.040 116.854 119.070 -0.293 0.000 2.521 485 H HA -0.066 4.487 4.556 -0.005 0.000 0.286 485 H C 1.850 177.217 175.328 0.064 0.000 1.034 485 H CA 1.626 57.680 56.048 0.009 0.000 1.278 485 H CB -0.840 29.112 29.762 0.316 0.000 1.386 485 H HN 0.389 nan 8.280 nan 0.000 0.567 486 T N 0.735 115.074 114.554 -0.358 0.000 2.833 486 T HA -0.023 4.324 4.350 -0.005 0.000 0.269 486 T C 2.085 176.771 174.700 -0.023 0.000 1.054 486 T CA 1.060 63.056 62.100 -0.173 0.000 1.135 486 T CB -0.104 68.631 68.868 -0.221 0.000 0.869 486 T HN 0.366 nan 8.240 nan 0.000 0.466 487 L N -1.605 119.580 121.223 -0.062 0.000 2.316 487 L HA 0.260 4.597 4.340 -0.005 0.000 0.207 487 L C 0.052 176.677 176.870 -0.407 0.000 1.070 487 L CA 0.438 55.167 54.840 -0.185 0.000 0.820 487 L CB 0.251 42.208 42.059 -0.170 0.000 0.992 487 L HN 0.198 nan 8.230 nan 0.000 0.466 488 Y N 0.149 120.473 120.300 0.041 0.000 2.705 488 Y HA 0.349 4.896 4.550 -0.005 0.000 0.355 488 Y C -2.380 173.583 175.900 0.105 0.000 1.039 488 Y CA -2.676 55.462 58.100 0.063 0.000 1.233 488 Y CB 0.387 38.940 38.460 0.156 0.000 1.103 488 Y HN -0.074 nan 8.280 nan 0.000 0.624 489 P HA 0.072 nan 4.420 nan 0.000 0.272 489 P C 0.550 177.918 177.300 0.113 0.000 1.240 489 P CA -0.347 62.822 63.100 0.114 0.000 0.791 489 P CB 1.267 32.961 31.700 -0.011 0.000 0.978 490 K N 0.037 120.486 120.400 0.081 0.000 2.103 490 K HA -0.000 4.316 4.320 -0.005 0.000 0.204 490 K C 0.053 176.629 176.600 -0.041 0.000 1.052 490 K CA 1.233 57.493 56.287 -0.045 0.000 0.945 490 K CB 0.052 32.464 32.500 -0.147 0.000 0.722 490 K HN 0.400 nan 8.250 nan 0.000 0.443 491 E N 0.733 120.931 120.200 -0.003 0.000 2.768 491 E HA 0.153 4.500 4.350 -0.005 0.000 0.290 491 E C -1.541 175.062 176.600 0.007 0.000 1.100 491 E CA -0.700 55.689 56.400 -0.019 0.000 0.768 491 E CB 0.352 30.020 29.700 -0.053 0.000 1.501 491 E HN 0.300 nan 8.360 nan 0.000 0.384 492 H N 1.305 120.334 119.070 -0.069 0.000 3.152 492 H HA 0.360 4.913 4.556 -0.005 0.000 0.319 492 H C 1.032 176.330 175.328 -0.050 0.000 0.994 492 H CA 1.706 57.709 56.048 -0.074 0.000 1.370 492 H CB 0.471 30.137 29.762 -0.160 0.000 1.322 492 H HN 0.796 nan 8.280 nan 0.000 0.590 499 S N 0.201 115.809 115.700 -0.153 0.000 2.645 499 S HA 0.602 5.069 4.470 -0.005 0.000 0.266 499 S C 0.372 174.887 174.600 -0.142 0.000 1.258 499 S CA -0.319 57.811 58.200 -0.117 0.000 0.990 499 S CB 0.743 63.901 63.200 -0.071 0.000 0.967 499 S HN 0.555 nan 8.310 nan 0.000 0.556 500 L N 2.590 123.744 121.223 -0.114 0.000 2.397 500 L HA 0.291 4.628 4.340 -0.005 0.000 0.263 500 L C -0.823 175.985 176.870 -0.104 0.000 1.136 500 L CA -0.446 54.329 54.840 -0.108 0.000 1.019 500 L CB -0.101 41.905 42.059 -0.088 0.000 1.352 500 L HN 0.446 nan 8.230 nan 0.000 0.420 501 D N 2.417 122.765 120.400 -0.087 0.000 2.339 501 D HA 0.320 4.957 4.640 -0.005 0.000 0.241 501 D C -0.307 175.911 176.300 -0.138 0.000 1.183 501 D CA 0.097 54.027 54.000 -0.117 0.000 0.859 501 D CB 2.141 42.977 40.800 0.061 0.000 1.067 501 D HN -0.012 nan 8.370 nan 0.000 0.484 502 V N 3.534 123.240 119.914 -0.347 0.000 2.531 502 V HA 0.492 4.609 4.120 -0.005 0.000 0.301 502 V C -0.627 175.245 176.094 -0.368 0.000 1.034 502 V CA -0.762 61.432 62.300 -0.178 0.000 0.865 502 V CB 1.129 32.907 31.823 -0.074 0.000 0.995 502 V HN 0.303 nan 8.190 nan 0.000 0.424 503 F N 4.759 124.838 119.950 0.215 0.000 2.563 503 F HA 0.808 5.332 4.527 -0.005 0.000 0.316 503 F C -0.154 175.726 175.800 0.133 0.000 1.076 503 F CA -0.729 57.386 58.000 0.190 0.000 0.921 503 F CB 1.897 40.933 39.000 0.059 0.000 1.209 503 F HN 0.146 nan 8.300 nan 0.000 0.462 504 L N 0.517 121.905 121.223 0.274 0.000 2.469 504 L HA 0.697 5.034 4.340 -0.005 0.000 0.256 504 L C 0.327 177.295 176.870 0.164 0.000 1.006 504 L CA -0.902 54.016 54.840 0.131 0.000 0.832 504 L CB 2.351 44.331 42.059 -0.132 0.000 1.421 504 L HN 0.819 nan 8.230 nan 0.000 0.410 505 G N 0.133 109.015 108.800 0.136 0.000 2.144 505 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.218 505 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.218 505 G C -0.313 174.681 174.900 0.157 0.000 0.988 505 G CA -0.035 45.135 45.100 0.117 0.000 0.659 505 G HN 0.755 nan 8.290 nan 0.000 0.522 506 H N -1.362 117.750 119.070 0.071 0.000 3.014 506 H HA 0.454 5.007 4.556 -0.005 0.000 0.337 506 H C 1.278 176.686 175.328 0.133 0.000 1.320 506 H CA 0.564 56.647 56.048 0.058 0.000 1.128 506 H CB 1.405 31.178 29.762 0.017 0.000 1.862 506 H HN 0.274 nan 8.280 nan 0.000 0.536 507 T N -1.436 113.196 114.554 0.129 0.000 3.040 507 T HA 0.014 4.361 4.350 -0.005 0.000 0.252 507 T C 0.773 175.725 174.700 0.419 0.000 1.064 507 T CA -0.105 62.157 62.100 0.270 0.000 1.110 507 T CB 0.276 69.190 68.868 0.077 0.000 0.921 507 T HN 0.399 nan 8.240 nan 0.000 0.480 508 N N 1.526 120.527 118.700 0.501 0.000 2.422 508 N HA 0.131 4.868 4.740 -0.005 0.000 0.264 508 N C 1.141 176.641 175.510 -0.018 0.000 1.063 508 N CA -0.131 53.057 53.050 0.229 0.000 0.959 508 N CB 1.855 40.431 38.487 0.147 0.000 1.087 508 N HN -0.043 nan 8.380 nan 0.000 0.483 509 V N 4.045 123.888 119.914 -0.118 0.000 2.332 509 V HA -0.221 3.895 4.120 -0.005 0.000 0.248 509 V C 2.392 178.195 176.094 -0.483 0.000 1.055 509 V CA 1.977 63.998 62.300 -0.465 0.000 1.038 509 V CB -0.657 30.945 31.823 -0.368 0.000 0.651 509 V HN 0.779 nan 8.190 nan 0.000 0.450 510 E N -0.100 119.915 120.200 -0.309 0.000 2.051 510 E HA -0.233 4.114 4.350 -0.005 0.000 0.192 510 E C 2.210 178.611 176.600 -0.332 0.000 0.991 510 E CA 1.280 57.498 56.400 -0.304 0.000 0.799 510 E CB -0.053 29.515 29.700 -0.220 0.000 0.748 510 E HN 0.571 nan 8.360 nan 0.000 0.449 511 E N 0.554 120.544 120.200 -0.349 0.000 2.150 511 E HA -0.138 4.209 4.350 -0.005 0.000 0.193 511 E C 2.309 178.680 176.600 -0.383 0.000 0.985 511 E CA 0.428 56.558 56.400 -0.449 0.000 0.814 511 E CB -0.088 29.096 29.700 -0.860 0.000 0.752 511 E HN 0.405 nan 8.360 nan 0.000 0.466 512 L N 0.115 121.130 121.223 -0.347 0.000 2.042 512 L HA -0.190 4.147 4.340 -0.005 0.000 0.210 512 L C 2.575 179.257 176.870 -0.314 0.000 1.076 512 L CA 1.186 55.867 54.840 -0.265 0.000 0.749 512 L CB -0.254 41.532 42.059 -0.455 0.000 0.893 512 L HN 0.170 nan 8.230 nan 0.000 0.432 513 M N -1.144 118.105 119.600 -0.586 0.000 2.254 513 M HA -0.163 4.314 4.480 -0.005 0.000 0.265 513 M C 2.138 178.310 176.300 -0.215 0.000 1.066 513 M CA 1.472 56.362 55.300 -0.683 0.000 1.123 513 M CB -0.169 31.976 32.600 -0.759 0.000 1.388 513 M HN 0.076 nan 8.290 nan 0.000 0.425 514 K N 0.647 120.931 120.400 -0.193 0.000 2.097 514 K HA -0.034 4.283 4.320 -0.005 0.000 0.205 514 K C 1.841 178.414 176.600 -0.045 0.000 1.050 514 K CA 0.993 57.215 56.287 -0.109 0.000 0.938 514 K CB -0.223 32.196 32.500 -0.135 0.000 0.718 514 K HN 0.310 nan 8.250 nan 0.000 0.442 515 L N 0.378 121.585 121.223 -0.026 0.000 2.127 515 L HA -0.139 4.198 4.340 -0.005 0.000 0.211 515 L C 0.914 177.826 176.870 0.069 0.000 1.089 515 L CA 0.919 55.785 54.840 0.043 0.000 0.757 515 L CB -0.635 41.486 42.059 0.103 0.000 0.899 515 L HN 0.439 nan 8.230 nan 0.000 0.434 516 G N 0.097 108.991 108.800 0.157 0.000 2.674 516 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.686 516 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.686 516 G C -0.495 174.432 174.900 0.045 0.000 1.195 516 G CA -0.432 44.738 45.100 0.117 0.000 0.776 516 G HN 0.310 nan 8.290 nan 0.000 0.654 517 N N 1.088 119.712 118.700 -0.126 0.000 2.453 517 N HA 0.151 4.888 4.740 -0.005 0.000 0.253 517 N C -0.488 174.744 175.510 -0.463 0.000 1.252 517 N CA 0.188 52.901 53.050 -0.562 0.000 0.917 517 N CB 0.391 38.581 38.487 -0.495 0.000 1.117 517 N HN 0.643 nan 8.380 nan 0.000 0.442 518 H N 0.441 119.327 119.070 -0.308 0.000 2.638 518 H HA 0.318 4.871 4.556 -0.005 0.000 0.303 518 H C -2.070 173.155 175.328 -0.173 0.000 1.034 518 H CA -1.404 54.538 56.048 -0.177 0.000 1.225 518 H CB 1.135 30.822 29.762 -0.125 0.000 1.394 518 H HN 0.404 nan 8.280 nan 0.000 0.477 519 P HA -0.028 nan 4.420 nan 0.000 0.266 519 P C -0.075 177.183 177.300 -0.070 0.000 1.195 519 P CA -0.025 63.025 63.100 -0.083 0.000 0.768 519 P CB 0.785 32.436 31.700 -0.082 0.000 0.838 520 I N 3.860 124.385 120.570 -0.074 0.000 2.321 520 I HA 0.245 4.412 4.170 -0.005 0.000 0.291 520 I C 1.639 177.712 176.117 -0.074 0.000 0.998 520 I CA -0.184 61.069 61.300 -0.077 0.000 1.227 520 I CB 1.082 39.045 38.000 -0.061 0.000 1.368 520 I HN 0.479 nan 8.210 nan 0.000 0.466 521 R N 6.140 126.581 120.500 -0.099 0.000 2.075 521 R HA 0.165 4.502 4.340 -0.005 0.000 0.220 521 R C 0.657 176.923 176.300 -0.056 0.000 1.118 521 R CA 0.593 56.642 56.100 -0.084 0.000 0.986 521 R CB 0.595 30.826 30.300 -0.115 0.000 0.884 521 R HN 0.631 nan 8.270 nan 0.000 0.439 522 R N 0.194 120.656 120.500 -0.063 0.000 2.698 522 R HA 0.397 4.734 4.340 -0.005 0.000 0.275 522 R C -1.880 174.446 176.300 0.044 0.000 1.001 522 R CA -0.702 55.398 56.100 -0.001 0.000 0.896 522 R CB 2.440 32.749 30.300 0.016 0.000 1.218 522 R HN 0.026 nan 8.270 nan 0.000 0.462 523 V N 2.143 122.113 119.914 0.093 0.000 2.555 523 V HA 0.488 4.605 4.120 -0.005 0.000 0.302 523 V C -0.695 175.509 176.094 0.183 0.000 1.038 523 V CA -0.556 61.829 62.300 0.143 0.000 0.887 523 V CB 2.143 34.056 31.823 0.149 0.000 0.991 523 V HN 0.802 nan 8.190 nan 0.000 0.434 524 S N 3.174 119.012 115.700 0.231 0.000 2.707 524 S HA 0.559 5.026 4.470 -0.005 0.000 0.312 524 S C -0.491 174.354 174.600 0.409 0.000 1.116 524 S CA -0.418 57.946 58.200 0.274 0.000 1.078 524 S CB 1.560 64.855 63.200 0.159 0.000 0.997 524 S HN 0.431 nan 8.310 nan 0.000 0.477 525 V N 4.072 124.191 119.914 0.341 0.000 2.617 525 V HA 0.316 4.432 4.120 -0.005 0.000 0.298 525 V C 0.580 176.848 176.094 0.289 0.000 1.048 525 V CA -0.824 61.639 62.300 0.272 0.000 0.964 525 V CB 1.235 33.133 31.823 0.126 0.000 1.004 525 V HN 0.809 nan 8.190 nan 0.000 0.466 526 H N 5.878 124.905 119.070 -0.072 0.000 2.732 526 H HA 0.136 4.689 4.556 -0.005 0.000 0.351 526 H C -1.777 173.487 175.328 -0.106 0.000 1.090 526 H CA -1.392 54.411 56.048 -0.409 0.000 1.431 526 H CB 1.990 31.261 29.762 -0.818 0.000 1.447 526 H HN 0.375 nan 8.280 nan 0.000 0.582 527 P HA -0.107 nan 4.420 nan 0.000 0.221 527 P C 0.514 177.807 177.300 -0.011 0.000 1.145 527 P CA 1.041 64.043 63.100 -0.164 0.000 0.795 527 P CB 0.374 31.951 31.700 -0.205 0.000 0.775 528 D N -2.846 117.660 120.400 0.177 0.000 2.333 528 D HA -0.038 4.599 4.640 -0.005 0.000 0.208 528 D C 0.454 176.838 176.300 0.140 0.000 0.984 528 D CA 0.101 54.217 54.000 0.194 0.000 0.873 528 D CB -0.566 40.406 40.800 0.286 0.000 0.935 528 D HN 0.189 nan 8.370 nan 0.000 0.521 529 Y N 2.386 122.712 120.300 0.044 0.000 2.620 529 Y HA 0.052 4.599 4.550 -0.005 0.000 0.330 529 Y C 0.175 176.039 175.900 -0.060 0.000 1.186 529 Y CA 0.050 58.141 58.100 -0.016 0.000 1.467 529 Y CB 0.397 38.853 38.460 -0.007 0.000 1.262 529 Y HN -0.330 nan 8.280 nan 0.000 0.550 530 R N 6.651 126.688 120.500 -0.771 0.000 2.312 530 R HA 0.072 4.409 4.340 -0.005 0.000 0.310 530 R C 0.851 176.642 176.300 -0.849 0.000 1.064 530 R CA -0.384 55.360 56.100 -0.594 0.000 0.983 530 R CB 1.212 31.286 30.300 -0.376 0.000 1.139 530 R HN 0.937 nan 8.270 nan 0.000 0.536 531 Q N 1.332 120.774 119.800 -0.596 0.000 2.152 531 Q HA -0.190 4.147 4.340 -0.005 0.000 0.206 531 Q C 0.093 175.925 176.000 -0.279 0.000 0.985 531 Q CA 1.781 57.390 55.803 -0.324 0.000 0.863 531 Q CB 0.402 29.154 28.738 0.024 0.000 0.904 531 Q HN 0.459 nan 8.270 nan 0.000 0.422 532 D N 0.081 120.335 120.400 -0.244 0.000 2.360 532 D HA 0.008 4.645 4.640 -0.005 0.000 0.210 532 D C -0.349 175.832 176.300 -0.200 0.000 1.047 532 D CA 0.288 54.184 54.000 -0.173 0.000 0.854 532 D CB 0.208 40.940 40.800 -0.113 0.000 0.936 532 D HN 0.503 nan 8.370 nan 0.000 0.514 533 E N -0.189 119.849 120.200 -0.270 0.000 2.214 533 E HA 0.448 4.795 4.350 -0.005 0.000 0.274 533 E C 0.093 176.457 176.600 -0.394 0.000 0.977 533 E CA -0.568 55.673 56.400 -0.265 0.000 0.827 533 E CB 2.186 31.755 29.700 -0.220 0.000 1.130 533 E HN -0.306 nan 8.360 nan 0.000 0.394 534 S N 0.834 116.313 115.700 -0.368 0.000 2.604 534 S HA 0.135 4.602 4.470 -0.005 0.000 0.235 534 S C -0.417 173.671 174.600 -0.853 0.000 1.043 534 S CA -0.267 57.590 58.200 -0.572 0.000 0.997 534 S CB 0.244 63.147 63.200 -0.496 0.000 0.956 534 S HN 0.561 nan 8.310 nan 0.000 0.535 535 Y N 1.425 121.542 120.300 -0.305 0.000 2.685 535 Y HA 0.507 5.054 4.550 -0.005 0.000 0.257 535 Y C -0.140 175.538 175.900 -0.370 0.000 1.053 535 Y CA -0.885 57.033 58.100 -0.304 0.000 1.106 535 Y CB 0.343 38.664 38.460 -0.232 0.000 1.193 535 Y HN 0.094 nan 8.280 nan 0.000 0.602 536 N N 0.262 118.728 118.700 -0.391 0.000 2.607 536 N HA 0.223 4.960 4.740 -0.005 0.000 0.271 536 N C -1.111 174.131 175.510 -0.446 0.000 1.142 536 N CA -0.455 52.400 53.050 -0.326 0.000 0.810 536 N CB 0.156 38.494 38.487 -0.249 0.000 1.306 536 N HN 0.061 nan 8.380 nan 0.000 0.536 537 F N 0.395 120.186 119.950 -0.265 0.000 2.639 537 F HA 0.286 4.810 4.527 -0.005 0.000 0.300 537 F C 1.026 176.898 175.800 0.121 0.000 1.109 537 F CA -0.491 57.484 58.000 -0.041 0.000 1.335 537 F CB 0.058 39.025 39.000 -0.055 0.000 1.014 537 F HN 0.397 nan 8.300 nan 0.000 0.537 538 E N 0.845 121.142 120.200 0.162 0.000 2.568 538 E HA 0.228 4.575 4.350 -0.005 0.000 0.262 538 E C 1.220 177.936 176.600 0.194 0.000 0.961 538 E CA 0.961 57.465 56.400 0.174 0.000 0.945 538 E CB 0.211 29.965 29.700 0.091 0.000 0.924 538 E HN 0.471 nan 8.360 nan 0.000 0.467 539 G N 4.360 113.257 108.800 0.162 0.000 2.246 539 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.273 539 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.273 539 G C -0.114 174.792 174.900 0.011 0.000 1.055 539 G CA 0.269 45.356 45.100 -0.022 0.000 0.851 539 G HN 0.683 nan 8.290 nan 0.000 0.500 540 D N 0.162 120.626 120.400 0.107 0.000 2.558 540 D HA 0.498 5.135 4.640 -0.005 0.000 0.221 540 D C 0.315 176.577 176.300 -0.063 0.000 1.143 540 D CA -0.145 53.943 54.000 0.146 0.000 1.010 540 D CB -0.404 40.672 40.800 0.459 0.000 1.068 540 D HN 0.555 nan 8.370 nan 0.000 0.511 541 I N 0.938 121.383 120.570 -0.209 0.000 2.775 541 I HA 0.653 4.820 4.170 -0.005 0.000 0.295 541 I C -1.848 174.221 176.117 -0.080 0.000 1.287 541 I CA -0.463 60.711 61.300 -0.209 0.000 1.029 541 I CB 1.643 39.340 38.000 -0.504 0.000 1.282 541 I HN 0.260 nan 8.210 nan 0.000 0.426 542 A N 5.864 128.739 122.820 0.092 0.000 2.602 542 A HA 0.883 5.200 4.320 -0.005 0.000 0.290 542 A C -2.420 175.341 177.584 0.295 0.000 1.114 542 A CA -0.521 51.664 52.037 0.246 0.000 0.683 542 A CB 1.925 21.012 19.000 0.144 0.000 1.281 542 A HN 0.603 nan 8.150 nan 0.000 0.416 543 L N 0.627 122.045 121.223 0.324 0.000 2.439 543 L HA 0.601 4.938 4.340 -0.005 0.000 0.270 543 L C -1.382 175.660 176.870 0.286 0.000 0.972 543 L CA -0.079 54.937 54.840 0.294 0.000 0.836 543 L CB 1.642 43.835 42.059 0.224 0.000 1.255 543 L HN 0.648 nan 8.230 nan 0.000 0.404 544 L N 3.647 125.016 121.223 0.244 0.000 2.289 544 L HA 0.532 4.869 4.340 -0.005 0.000 0.285 544 L C 0.034 176.947 176.870 0.070 0.000 1.049 544 L CA -0.482 54.441 54.840 0.138 0.000 0.804 544 L CB 1.579 43.679 42.059 0.070 0.000 1.195 544 L HN 0.601 nan 8.230 nan 0.000 0.428 545 E N 3.726 123.827 120.200 -0.165 0.000 2.156 545 E HA 0.406 4.753 4.350 -0.005 0.000 0.279 545 E C -1.012 175.338 176.600 -0.417 0.000 0.965 545 E CA -0.717 55.279 56.400 -0.673 0.000 0.789 545 E CB 1.430 30.464 29.700 -1.110 0.000 1.098 545 E HN 0.501 nan 8.360 nan 0.000 0.397 546 L N 3.905 124.881 121.223 -0.410 0.000 2.397 546 L HA 0.071 4.408 4.340 -0.005 0.000 0.271 546 L C 1.467 178.206 176.870 -0.219 0.000 1.148 546 L CA -0.135 54.569 54.840 -0.226 0.000 0.825 546 L CB 0.815 42.779 42.059 -0.159 0.000 1.117 546 L HN 0.718 nan 8.230 nan 0.000 0.456 547 E N 2.133 122.252 120.200 -0.135 0.000 2.153 547 E HA -0.111 4.236 4.350 -0.005 0.000 0.194 547 E C -0.141 176.404 176.600 -0.090 0.000 0.988 547 E CA 1.312 57.647 56.400 -0.108 0.000 0.811 547 E CB 0.265 29.919 29.700 -0.077 0.000 0.746 547 E HN 0.519 nan 8.360 nan 0.000 0.466 548 N N -0.050 118.609 118.700 -0.068 0.000 2.249 548 N HA 0.151 4.887 4.740 -0.005 0.000 0.296 548 N C -1.336 174.156 175.510 -0.030 0.000 1.051 548 N CA -0.193 52.833 53.050 -0.041 0.000 0.815 548 N CB 1.985 40.462 38.487 -0.016 0.000 1.487 548 N HN 0.083 nan 8.380 nan 0.000 0.475 549 S N -0.251 115.430 115.700 -0.031 0.000 2.572 549 S HA 0.318 4.785 4.470 -0.005 0.000 0.279 549 S C 0.741 175.354 174.600 0.022 0.000 1.341 549 S CA -0.800 57.390 58.200 -0.017 0.000 1.043 549 S CB 0.469 63.666 63.200 -0.005 0.000 0.887 549 S HN 0.355 nan 8.310 nan 0.000 0.516 550 V N 0.254 120.183 119.914 0.025 0.000 2.904 550 V HA 0.550 4.667 4.120 -0.005 0.000 0.305 550 V C 0.337 176.457 176.094 0.044 0.000 1.067 550 V CA -0.803 61.526 62.300 0.049 0.000 1.044 550 V CB 0.607 32.432 31.823 0.003 0.000 1.050 550 V HN 0.895 nan 8.190 nan 0.000 0.475 551 T N 5.238 119.823 114.554 0.052 0.000 2.780 551 T HA 0.520 4.867 4.350 -0.005 0.000 0.294 551 T C 0.036 174.760 174.700 0.039 0.000 0.949 551 T CA -0.202 61.923 62.100 0.041 0.000 1.074 551 T CB 0.445 69.336 68.868 0.039 0.000 0.910 551 T HN 0.561 nan 8.240 nan 0.000 0.501 552 L N 2.664 123.908 121.223 0.035 0.000 2.418 552 L HA 0.713 5.050 4.340 -0.005 0.000 0.265 552 L C 1.025 177.909 176.870 0.023 0.000 1.143 552 L CA -0.333 54.527 54.840 0.033 0.000 0.809 552 L CB 0.624 42.706 42.059 0.039 0.000 1.124 552 L HN 0.794 nan 8.230 nan 0.000 0.456 553 G N 0.682 109.491 108.800 0.014 0.000 2.663 553 G HA2 0.405 4.362 3.960 -0.005 0.000 0.299 553 G HA3 0.405 4.362 3.960 -0.005 0.000 0.299 553 G C -2.542 172.346 174.900 -0.019 0.000 1.372 553 G CA -0.419 44.682 45.100 0.001 0.000 0.781 553 G HN 0.335 nan 8.290 nan 0.000 0.491 554 P HA -0.066 nan 4.420 nan 0.000 0.218 554 P C 0.719 177.960 177.300 -0.098 0.000 1.148 554 P CA 0.954 64.016 63.100 -0.064 0.000 0.822 554 P CB 0.239 31.900 31.700 -0.064 0.000 0.784 555 N N -0.742 117.909 118.700 -0.081 0.000 2.270 555 N HA 0.123 4.860 4.740 -0.005 0.000 0.198 555 N C 0.070 175.533 175.510 -0.079 0.000 1.117 555 N CA 0.066 53.052 53.050 -0.108 0.000 0.845 555 N CB 0.584 39.014 38.487 -0.096 0.000 0.980 555 N HN 0.156 nan 8.380 nan 0.000 0.486 556 L N 1.151 122.347 121.223 -0.044 0.000 2.620 556 L HA 0.455 4.792 4.340 -0.005 0.000 0.261 556 L C -1.846 175.038 176.870 0.024 0.000 0.978 556 L CA -0.201 54.636 54.840 -0.005 0.000 0.897 556 L CB 0.860 42.929 42.059 0.017 0.000 1.207 556 L HN -0.157 nan 8.230 nan 0.000 0.425 557 L N 5.852 127.109 121.223 0.057 0.000 2.466 557 L HA 0.735 5.071 4.340 -0.005 0.000 0.258 557 L C -2.482 174.528 176.870 0.232 0.000 0.973 557 L CA -1.543 53.366 54.840 0.115 0.000 0.826 557 L CB 2.781 44.898 42.059 0.097 0.000 1.372 557 L HN 0.327 nan 8.230 nan 0.000 0.409 558 P HA 0.340 nan 4.420 nan 0.000 0.278 558 P C -0.960 176.455 177.300 0.191 0.000 1.266 558 P CA -0.391 62.841 63.100 0.221 0.000 0.807 558 P CB 1.869 33.653 31.700 0.140 0.000 1.094 559 I N 0.040 120.625 120.570 0.025 0.000 2.577 559 I HA 0.295 4.462 4.170 -0.005 0.000 0.305 559 I C -0.087 175.941 176.117 -0.147 0.000 0.986 559 I CA -0.751 60.379 61.300 -0.283 0.000 1.189 559 I CB 1.217 38.705 38.000 -0.853 0.000 1.355 559 I HN 0.345 nan 8.210 nan 0.000 0.476 560 C N 5.462 124.673 119.300 -0.149 0.000 2.403 560 C HA 0.454 4.911 4.460 -0.005 0.000 0.361 560 C C 0.189 175.101 174.990 -0.130 0.000 1.274 560 C CA -0.670 58.292 59.018 -0.093 0.000 2.433 560 C CB 0.511 28.213 27.740 -0.062 0.000 2.323 560 C HN 0.520 nan 8.230 nan 0.000 0.614 561 L N 3.001 124.167 121.223 -0.095 0.000 2.344 561 L HA 0.455 4.791 4.340 -0.005 0.000 0.272 561 L C -1.942 174.832 176.870 -0.161 0.000 1.035 561 L CA -1.317 53.465 54.840 -0.096 0.000 0.807 561 L CB 1.151 43.193 42.059 -0.029 0.000 1.237 561 L HN 0.476 nan 8.230 nan 0.000 0.442 562 P HA 0.143 nan 4.420 nan 0.000 0.282 562 P C -1.031 176.259 177.300 -0.016 0.000 1.249 562 P CA -0.285 62.604 63.100 -0.352 0.000 0.806 562 P CB 1.209 32.644 31.700 -0.442 0.000 0.984 563 D N 0.297 120.785 120.400 0.146 0.000 2.500 563 D HA 0.064 4.701 4.640 -0.005 0.000 0.217 563 D C -0.138 176.279 176.300 0.195 0.000 1.159 563 D CA -0.123 53.970 54.000 0.155 0.000 0.828 563 D CB -0.310 40.565 40.800 0.125 0.000 1.039 563 D HN 0.538 nan 8.370 nan 0.000 0.512 564 N N -1.403 117.485 118.700 0.313 0.000 3.046 564 N HA 0.132 4.869 4.740 -0.005 0.000 0.243 564 N C -0.638 175.044 175.510 0.287 0.000 1.452 564 N CA -0.612 52.567 53.050 0.214 0.000 0.882 564 N CB 1.056 39.598 38.487 0.093 0.000 1.425 564 N HN -0.285 nan 8.380 nan 0.000 0.517 565 D N -1.250 119.252 120.400 0.169 0.000 2.347 565 D HA -0.029 4.608 4.640 -0.005 0.000 0.213 565 D C 1.253 177.648 176.300 0.158 0.000 0.985 565 D CA 1.580 55.710 54.000 0.216 0.000 0.879 565 D CB 0.022 40.880 40.800 0.096 0.000 0.919 565 D HN 0.682 nan 8.370 nan 0.000 0.526 566 T N -2.498 112.042 114.554 -0.024 0.000 3.007 566 T HA -0.122 4.225 4.350 -0.005 0.000 0.270 566 T C 1.744 176.282 174.700 -0.271 0.000 1.107 566 T CA 0.386 62.389 62.100 -0.161 0.000 1.118 566 T CB -0.858 67.852 68.868 -0.264 0.000 0.889 566 T HN 0.113 nan 8.240 nan 0.000 0.506 567 F N 0.668 120.492 119.950 -0.209 0.000 2.583 567 F HA 0.106 4.631 4.527 -0.003 0.000 0.297 567 F C 0.762 176.052 175.800 -0.850 0.000 1.131 567 F CA 0.386 58.087 58.000 -0.498 0.000 1.467 567 F CB -0.474 38.143 39.000 -0.639 0.000 1.097 567 F HN 0.255 nan 8.300 nan 0.000 0.586 568 Y N -1.316 118.929 120.300 -0.091 0.000 2.716 568 Y HA 0.208 4.755 4.550 -0.006 0.000 0.260 568 Y C 0.036 175.849 175.900 -0.146 0.000 1.141 568 Y CA -1.255 56.701 58.100 -0.240 0.000 1.168 568 Y CB -0.327 37.954 38.460 -0.298 0.000 1.189 568 Y HN -0.226 nan 8.280 nan 0.000 0.549 569 D N 1.192 121.567 120.400 -0.041 0.000 2.382 569 D HA 0.047 4.683 4.640 -0.005 0.000 0.245 569 D C -0.003 176.286 176.300 -0.020 0.000 1.120 569 D CA -0.160 53.822 54.000 -0.030 0.000 0.890 569 D CB 1.053 41.815 40.800 -0.063 0.000 1.201 569 D HN 0.055 nan 8.370 nan 0.000 0.433 570 L N 2.149 123.370 121.223 -0.004 0.000 2.640 570 L HA 0.168 4.505 4.340 -0.005 0.000 0.280 570 L C 1.482 178.351 176.870 -0.003 0.000 1.229 570 L CA 1.378 56.220 54.840 0.004 0.000 0.919 570 L CB -0.315 41.748 42.059 0.007 0.000 1.168 570 L HN 0.712 nan 8.230 nan 0.000 0.496 571 G N 3.390 112.195 108.800 0.008 0.000 2.179 571 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.260 571 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.260 571 G C 0.099 175.000 174.900 0.002 0.000 0.977 571 G CA 0.177 45.280 45.100 0.004 0.000 0.641 571 G HN 0.830 nan 8.290 nan 0.000 0.533 572 L N 2.113 123.336 121.223 -0.000 0.000 2.499 572 L HA 0.498 4.835 4.340 -0.005 0.000 0.273 572 L C 0.819 177.720 176.870 0.053 0.000 1.195 572 L CA 0.103 54.944 54.840 0.001 0.000 0.882 572 L CB 0.201 42.246 42.059 -0.024 0.000 1.133 572 L HN 0.225 nan 8.230 nan 0.000 0.483 573 M N 4.917 124.528 119.600 0.018 0.000 2.188 573 M HA 0.472 4.949 4.480 -0.005 0.000 0.357 573 M C 0.455 176.728 176.300 -0.045 0.000 1.204 573 M CA -0.139 55.154 55.300 -0.012 0.000 1.095 573 M CB 0.556 33.113 32.600 -0.071 0.000 1.604 573 M HN 0.754 nan 8.290 nan 0.000 0.464 574 G N 2.261 110.962 108.800 -0.165 0.000 2.714 574 G HA2 0.736 4.693 3.960 -0.005 0.000 0.292 574 G HA3 0.736 4.693 3.960 -0.005 0.000 0.292 574 G C -2.035 172.456 174.900 -0.682 0.000 1.308 574 G CA -0.354 44.461 45.100 -0.476 0.000 0.964 574 G HN 0.526 nan 8.290 nan 0.000 0.484 575 Y N -1.078 119.011 120.300 -0.351 0.000 2.429 575 Y HA 0.583 5.129 4.550 -0.006 0.000 0.342 575 Y C 0.020 175.798 175.900 -0.204 0.000 1.004 575 Y CA -0.805 57.252 58.100 -0.072 0.000 1.075 575 Y CB 2.695 41.362 38.460 0.344 0.000 1.214 575 Y HN 0.271 nan 8.280 nan 0.000 0.455 576 V N 2.752 122.682 119.914 0.028 0.000 2.444 576 V HA 0.517 4.634 4.120 -0.005 0.000 0.294 576 V C -0.599 175.468 176.094 -0.044 0.000 1.022 576 V CA -0.891 61.441 62.300 0.053 0.000 0.850 576 V CB 1.501 33.430 31.823 0.176 0.000 0.992 576 V HN 0.851 nan 8.190 nan 0.000 0.426 577 S N 3.020 118.588 115.700 -0.219 0.000 2.593 577 S HA 1.003 5.470 4.470 -0.005 0.000 0.297 577 S C -0.060 174.396 174.600 -0.241 0.000 1.112 577 S CA -0.259 57.702 58.200 -0.398 0.000 1.043 577 S CB 2.207 64.831 63.200 -0.961 0.000 1.054 577 S HN 1.402 nan 8.310 nan 0.000 0.516 578 G N -0.244 108.382 108.800 -0.290 0.000 2.547 578 G HA2 0.520 4.477 3.960 -0.005 0.000 0.291 578 G HA3 0.520 4.477 3.960 -0.005 0.000 0.291 578 G C -1.005 173.717 174.900 -0.298 0.000 1.471 578 G CA -0.891 44.057 45.100 -0.253 0.000 0.798 578 G HN 0.547 nan 8.290 nan 0.000 0.504 579 F N 1.133 121.137 119.950 0.090 0.000 2.641 579 F HA 0.342 4.866 4.527 -0.005 0.000 0.302 579 F C 1.940 177.788 175.800 0.080 0.000 1.098 579 F CA 0.044 58.125 58.000 0.135 0.000 1.318 579 F CB 0.688 39.870 39.000 0.302 0.000 1.035 579 F HN 0.618 nan 8.300 nan 0.000 0.551 580 G N 0.566 109.462 108.800 0.160 0.000 2.716 580 G HA2 0.208 4.165 3.960 -0.005 0.000 0.251 580 G HA3 0.208 4.165 3.960 -0.005 0.000 0.251 580 G C -0.050 174.891 174.900 0.068 0.000 1.224 580 G CA -0.484 44.676 45.100 0.099 0.000 0.891 580 G HN -0.065 nan 8.290 nan 0.000 0.561 581 V N 0.771 120.714 119.914 0.048 0.000 2.740 581 V HA 0.136 4.253 4.120 -0.005 0.000 0.303 581 V C 0.877 176.976 176.094 0.008 0.000 1.054 581 V CA 0.449 62.764 62.300 0.025 0.000 1.106 581 V CB 0.925 32.766 31.823 0.029 0.000 0.957 581 V HN 0.622 nan 8.190 nan 0.000 0.486 582 M N 2.619 122.214 119.600 -0.009 0.000 2.527 582 M HA 0.322 4.799 4.480 -0.005 0.000 0.283 582 M C 1.404 177.698 176.300 -0.010 0.000 1.188 582 M CA -0.231 55.059 55.300 -0.016 0.000 0.941 582 M CB 0.406 32.989 32.600 -0.029 0.000 1.498 582 M HN 0.680 nan 8.290 nan 0.000 0.510 583 E N 0.489 120.681 120.200 -0.013 0.000 2.160 583 E HA -0.186 4.161 4.350 -0.005 0.000 0.195 583 E C 0.449 177.047 176.600 -0.003 0.000 0.991 583 E CA 1.538 57.934 56.400 -0.007 0.000 0.810 583 E CB 0.329 30.023 29.700 -0.010 0.000 0.742 583 E HN 0.585 nan 8.360 nan 0.000 0.466 584 E N -0.690 119.506 120.200 -0.007 0.000 2.789 584 E HA 0.109 4.456 4.350 -0.005 0.000 0.217 584 E C -0.751 175.846 176.600 -0.005 0.000 0.970 584 E CA -0.084 56.314 56.400 -0.003 0.000 1.201 584 E CB 0.932 30.631 29.700 -0.002 0.000 1.069 584 E HN 0.068 nan 8.360 nan 0.000 0.499 585 K N 0.262 120.653 120.400 -0.015 0.000 2.578 585 K HA 0.450 4.767 4.320 -0.005 0.000 0.287 585 K C -0.762 175.807 176.600 -0.053 0.000 1.010 585 K CA -0.833 55.437 56.287 -0.028 0.000 0.889 585 K CB 1.448 33.929 32.500 -0.032 0.000 1.514 585 K HN -0.151 nan 8.250 nan 0.000 0.424 586 I N 1.303 121.821 120.570 -0.087 0.000 2.638 586 I HA 0.219 4.386 4.170 -0.005 0.000 0.286 586 I C 0.145 176.076 176.117 -0.309 0.000 1.088 586 I CA -0.388 60.827 61.300 -0.141 0.000 1.397 586 I CB 1.399 39.336 38.000 -0.105 0.000 1.414 586 I HN 0.761 nan 8.210 nan 0.000 0.566 587 A N 4.876 127.568 122.820 -0.214 0.000 2.292 587 A HA 0.435 4.752 4.320 -0.005 0.000 0.319 587 A C -0.000 177.478 177.584 -0.177 0.000 1.206 587 A CA -0.453 51.481 52.037 -0.172 0.000 0.835 587 A CB 0.223 19.233 19.000 0.017 0.000 1.164 587 A HN 0.803 nan 8.150 nan 0.000 0.505 588 H N 0.880 120.019 119.070 0.114 0.000 2.594 588 H HA 0.235 4.788 4.556 -0.005 0.000 0.279 588 H C -0.978 174.429 175.328 0.132 0.000 1.042 588 H CA 0.160 56.265 56.048 0.094 0.000 1.177 588 H CB 0.459 30.246 29.762 0.040 0.000 1.524 588 H HN 0.759 nan 8.280 nan 0.000 0.537 589 D N 0.135 120.699 120.400 0.273 0.000 2.753 589 D HA 0.156 4.793 4.640 -0.005 0.000 0.224 589 D C -0.763 175.701 176.300 0.274 0.000 1.213 589 D CA -0.827 53.345 54.000 0.288 0.000 0.833 589 D CB 2.415 43.327 40.800 0.186 0.000 1.607 589 D HN -0.152 nan 8.370 nan 0.000 0.463 590 L N 1.844 123.218 121.223 0.251 0.000 2.615 590 L HA 0.109 4.446 4.340 -0.005 0.000 0.284 590 L C -0.262 176.575 176.870 -0.054 0.000 1.237 590 L CA 1.138 55.866 54.840 -0.186 0.000 0.905 590 L CB -0.179 41.713 42.059 -0.278 0.000 1.149 590 L HN 0.421 nan 8.230 nan 0.000 0.499 591 R N 4.498 124.930 120.500 -0.114 0.000 2.892 591 R HA 0.754 5.091 4.340 -0.005 0.000 0.265 591 R C -1.279 175.007 176.300 -0.023 0.000 1.025 591 R CA -0.671 55.405 56.100 -0.039 0.000 0.982 591 R CB 1.870 32.128 30.300 -0.071 0.000 1.185 591 R HN 0.604 nan 8.270 nan 0.000 0.484 592 F N -1.318 118.564 119.950 -0.113 0.000 2.631 592 F HA 0.718 5.242 4.527 -0.005 0.000 0.308 592 F C -1.139 174.663 175.800 0.002 0.000 1.097 592 F CA -1.173 56.751 58.000 -0.128 0.000 0.952 592 F CB 1.084 39.965 39.000 -0.197 0.000 1.307 592 F HN 0.282 nan 8.300 nan 0.000 0.450 593 V N 0.149 120.138 119.914 0.125 0.000 3.074 593 V HA 0.718 4.835 4.120 -0.005 0.000 0.314 593 V C -1.089 175.083 176.094 0.130 0.000 1.117 593 V CA -1.238 61.094 62.300 0.052 0.000 1.014 593 V CB 1.879 33.696 31.823 -0.010 0.000 1.057 593 V HN 1.158 nan 8.190 nan 0.000 0.438 594 R N 1.575 122.061 120.500 -0.022 0.000 2.360 594 R HA 0.787 5.124 4.340 -0.005 0.000 0.318 594 R C -1.690 174.508 176.300 -0.170 0.000 0.950 594 R CA -0.549 55.373 56.100 -0.295 0.000 0.837 594 R CB 1.164 31.254 30.300 -0.349 0.000 1.165 594 R HN 0.898 nan 8.270 nan 0.000 0.458 595 L N 6.115 127.249 121.223 -0.148 0.000 2.381 595 L HA 0.638 4.975 4.340 -0.005 0.000 0.268 595 L C -2.247 174.695 176.870 0.121 0.000 0.997 595 L CA -2.376 52.484 54.840 0.034 0.000 0.818 595 L CB 2.688 44.860 42.059 0.190 0.000 1.310 595 L HN 0.568 nan 8.230 nan 0.000 0.416 596 P HA 0.170 nan 4.420 nan 0.000 0.290 596 P C -0.519 176.859 177.300 0.131 0.000 1.276 596 P CA -0.375 62.787 63.100 0.104 0.000 0.808 596 P CB 1.627 33.353 31.700 0.043 0.000 0.966 597 V N 2.754 122.740 119.914 0.120 0.000 2.673 597 V HA 0.257 4.374 4.120 -0.005 0.000 0.303 597 V C 1.076 177.200 176.094 0.050 0.000 1.046 597 V CA 0.478 62.806 62.300 0.046 0.000 1.126 597 V CB -0.006 31.818 31.823 0.001 0.000 0.934 597 V HN 0.773 nan 8.190 nan 0.000 0.487 598 A N 4.233 127.077 122.820 0.039 0.000 2.299 598 A HA 0.583 4.900 4.320 -0.005 0.000 0.332 598 A C 0.089 177.667 177.584 -0.010 0.000 1.131 598 A CA -0.800 51.254 52.037 0.028 0.000 0.844 598 A CB 0.758 19.752 19.000 -0.011 0.000 1.251 598 A HN 0.727 nan 8.150 nan 0.000 0.486 599 N N 1.131 119.816 118.700 -0.025 0.000 2.420 599 N HA 0.193 4.930 4.740 -0.005 0.000 0.262 599 N C -1.758 173.725 175.510 -0.045 0.000 1.144 599 N CA -1.929 51.114 53.050 -0.012 0.000 0.952 599 N CB 1.143 39.639 38.487 0.016 0.000 1.081 599 N HN 0.213 nan 8.380 nan 0.000 0.480 600 P HA -0.183 nan 4.420 nan 0.000 0.219 600 P C 1.081 178.488 177.300 0.178 0.000 1.146 600 P CA 1.119 64.334 63.100 0.192 0.000 0.808 600 P CB 0.370 32.175 31.700 0.176 0.000 0.779 601 Q N 0.113 119.964 119.800 0.084 0.000 2.124 601 Q HA -0.129 4.208 4.340 -0.005 0.000 0.202 601 Q C 2.037 178.086 176.000 0.083 0.000 0.977 601 Q CA 1.830 57.684 55.803 0.085 0.000 0.850 601 Q CB -0.539 28.234 28.738 0.057 0.000 0.901 601 Q HN 0.138 nan 8.270 nan 0.000 0.429 602 A N -0.214 122.617 122.820 0.018 0.000 1.930 602 A HA -0.109 4.208 4.320 -0.005 0.000 0.215 602 A C 2.278 179.809 177.584 -0.089 0.000 1.176 602 A CA 1.009 53.051 52.037 0.009 0.000 0.632 602 A CB -0.765 18.251 19.000 0.028 0.000 0.819 602 A HN 0.627 nan 8.150 nan 0.000 0.445 603 c N -0.393 117.993 118.600 -0.357 0.000 2.432 603 c HA -0.088 4.479 4.570 -0.005 0.000 0.277 603 c C 2.642 176.852 174.090 0.201 0.000 1.249 603 c CA 1.067 57.167 56.329 -0.381 0.000 1.725 603 c CB -1.038 41.122 42.510 -0.583 0.000 2.028 603 c HN 0.585 nan 8.230 nan 0.000 0.477 604 E N 0.913 121.294 120.200 0.301 0.000 2.085 604 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 604 E C 1.770 178.522 176.600 0.254 0.000 0.994 604 E CA 1.309 57.917 56.400 0.347 0.000 0.801 604 E CB -0.653 29.228 29.700 0.303 0.000 0.743 604 E HN 0.679 nan 8.360 nan 0.000 0.453 605 N N -0.100 118.732 118.700 0.220 0.000 2.223 605 N HA -0.176 4.561 4.740 -0.005 0.000 0.185 605 N C 1.456 177.119 175.510 0.254 0.000 1.016 605 N CA 1.269 54.438 53.050 0.199 0.000 0.863 605 N CB -0.230 38.363 38.487 0.177 0.000 0.983 605 N HN 0.198 nan 8.380 nan 0.000 0.429 606 W N 0.688 122.063 121.300 0.124 0.000 2.407 606 W HA 0.088 4.745 4.660 -0.005 0.000 0.305 606 W C 1.598 178.197 176.519 0.134 0.000 1.196 606 W CA 0.941 58.378 57.345 0.152 0.000 1.311 606 W CB -0.441 29.184 29.460 0.276 0.000 1.135 606 W HN 0.037 nan 8.180 nan 0.000 0.514 607 L N 0.449 121.761 121.223 0.149 0.000 2.017 607 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 607 L C 2.752 179.598 176.870 -0.040 0.000 1.073 607 L CA 1.853 56.670 54.840 -0.038 0.000 0.745 607 L CB -1.053 41.092 42.059 0.145 0.000 0.894 607 L HN -0.071 nan 8.230 nan 0.000 0.432 608 R N 0.213 120.741 120.500 0.047 0.000 2.105 608 R HA -0.163 4.173 4.340 -0.005 0.000 0.239 608 R C 2.223 178.513 176.300 -0.016 0.000 1.135 608 R CA 1.444 57.559 56.100 0.025 0.000 0.967 608 R CB -0.463 29.874 30.300 0.061 0.000 0.861 608 R HN 0.441 nan 8.270 nan 0.000 0.442 609 G N 0.118 108.902 108.800 -0.026 0.000 2.443 609 G HA2 -0.198 3.758 3.960 -0.005 0.000 0.219 609 G HA3 -0.198 3.758 3.960 -0.005 0.000 0.219 609 G C 1.020 175.854 174.900 -0.110 0.000 1.131 609 G CA 0.461 45.533 45.100 -0.047 0.000 0.775 609 G HN 0.305 nan 8.290 nan 0.000 0.547 610 K N 0.258 120.545 120.400 -0.188 0.000 2.387 610 K HA 0.118 4.435 4.320 -0.005 0.000 0.198 610 K C 0.331 176.840 176.600 -0.151 0.000 1.022 610 K CA -0.248 55.915 56.287 -0.207 0.000 1.128 610 K CB 0.319 32.608 32.500 -0.352 0.000 0.853 610 K HN 0.052 nan 8.250 nan 0.000 0.523 611 N N 2.284 120.916 118.700 -0.114 0.000 2.740 611 N HA -0.166 4.571 4.740 -0.005 0.000 0.248 611 N C -1.046 174.389 175.510 -0.126 0.000 1.062 611 N CA 0.782 53.773 53.050 -0.097 0.000 0.704 611 N CB -0.518 37.917 38.487 -0.086 0.000 0.968 611 N HN 0.201 nan 8.380 nan 0.000 0.547 612 R N 0.581 121.002 120.500 -0.132 0.000 2.312 612 R HA 0.310 4.646 4.340 -0.005 0.000 0.311 612 R C 1.362 177.586 176.300 -0.127 0.000 1.004 612 R CA -0.405 55.599 56.100 -0.160 0.000 0.902 612 R CB 0.695 30.911 30.300 -0.141 0.000 1.073 612 R HN 0.114 nan 8.270 nan 0.000 0.457 613 M N 1.453 120.939 119.600 -0.190 0.000 2.549 613 M HA 0.143 4.620 4.480 -0.005 0.000 0.273 613 M C -0.619 175.608 176.300 -0.121 0.000 1.213 613 M CA -0.413 54.806 55.300 -0.135 0.000 0.976 613 M CB -0.717 31.794 32.600 -0.148 0.000 1.457 613 M HN 0.337 nan 8.290 nan 0.000 0.485 614 D N 0.941 121.263 120.400 -0.131 0.000 2.423 614 D HA 0.085 4.721 4.640 -0.005 0.000 0.238 614 D C 0.119 176.374 176.300 -0.075 0.000 1.142 614 D CA 0.224 54.122 54.000 -0.171 0.000 0.884 614 D CB 1.298 41.870 40.800 -0.380 0.000 1.199 614 D HN -0.058 nan 8.370 nan 0.000 0.438 615 V N 3.059 122.915 119.914 -0.097 0.000 2.479 615 V HA 0.056 4.173 4.120 -0.005 0.000 0.281 615 V C -0.140 176.100 176.094 0.242 0.000 1.031 615 V CA 0.075 62.402 62.300 0.045 0.000 1.038 615 V CB -0.242 31.587 31.823 0.010 0.000 0.981 615 V HN 0.448 nan 8.190 nan 0.000 0.478 616 F N 6.215 126.249 119.950 0.139 0.000 2.552 616 F HA 0.488 5.012 4.527 -0.005 0.000 0.369 616 F C 0.576 176.494 175.800 0.197 0.000 1.112 616 F CA -0.634 57.524 58.000 0.263 0.000 1.129 616 F CB 1.043 40.229 39.000 0.310 0.000 1.360 616 F HN 0.610 nan 8.300 nan 0.000 0.473 617 S N 3.307 119.136 115.700 0.214 0.000 0.000 617 S HA 0.156 4.623 4.470 -0.005 0.000 0.000 617 S C 1.023 175.551 174.600 -0.119 0.000 0.000 617 S CA -0.390 57.817 58.200 0.011 0.000 0.000 617 S CB 1.414 64.665 63.200 0.086 0.000 0.000 617 S HN 0.826 nan 8.310 nan 0.000 0.000 618 Q N 0.261 120.000 119.800 -0.102 0.000 2.488 618 Q HA -0.011 4.326 4.340 -0.005 0.000 0.211 618 Q C 0.056 176.026 176.000 -0.050 0.000 0.967 618 Q CA 0.936 56.675 55.803 -0.108 0.000 0.926 618 Q CB -0.515 28.162 28.738 -0.101 0.000 0.992 618 Q HN 0.623 nan 8.270 nan 0.000 0.506 619 N N 0.222 118.939 118.700 0.028 0.000 2.251 619 N HA 0.261 4.998 4.740 -0.005 0.000 0.217 619 N C -0.481 175.180 175.510 0.252 0.000 1.124 619 N CA 0.279 53.378 53.050 0.082 0.000 0.843 619 N CB 0.505 39.033 38.487 0.070 0.000 1.024 619 N HN 0.331 nan 8.380 nan 0.000 0.501 620 M N 0.037 119.809 119.600 0.287 0.000 2.619 620 M HA 0.487 4.964 4.480 -0.005 0.000 0.297 620 M C -0.947 175.673 176.300 0.534 0.000 1.229 620 M CA -1.062 54.508 55.300 0.450 0.000 0.860 620 M CB 2.503 35.492 32.600 0.648 0.000 1.741 620 M HN -0.046 nan 8.290 nan 0.000 0.462 621 F N -0.271 119.877 119.950 0.331 0.000 2.675 621 F HA 0.940 5.465 4.527 -0.004 0.000 0.324 621 F C -1.114 174.734 175.800 0.081 0.000 1.106 621 F CA -1.318 56.833 58.000 0.250 0.000 0.970 621 F CB 0.991 40.051 39.000 0.099 0.000 1.385 621 F HN 0.796 nan 8.300 nan 0.000 0.489 622 c N 1.183 119.757 118.600 -0.044 0.000 2.614 622 c HA 1.025 5.592 4.570 -0.005 0.000 0.320 622 c C -0.293 173.633 174.090 -0.273 0.000 1.200 622 c CA -0.242 55.792 56.329 -0.492 0.000 1.700 622 c CB 0.523 42.471 42.510 -0.936 0.000 2.275 622 c HN 1.345 nan 8.230 nan 0.000 0.492 623 A N 1.516 124.160 122.820 -0.293 0.000 2.527 623 A HA 1.046 5.363 4.320 -0.005 0.000 0.293 623 A C 0.198 177.777 177.584 -0.008 0.000 1.117 623 A CA 0.372 52.314 52.037 -0.160 0.000 0.723 623 A CB 0.897 19.646 19.000 -0.420 0.000 1.313 623 A HN 3.127 nan 8.150 nan 0.000 0.411 624 G N -0.347 108.484 108.800 0.052 0.000 2.760 624 G HA2 0.262 4.219 3.960 -0.005 0.000 0.246 624 G HA3 0.262 4.219 3.960 -0.005 0.000 0.246 624 G C -0.589 174.298 174.900 -0.022 0.000 1.359 624 G CA 0.046 45.150 45.100 0.006 0.000 0.861 624 G HN 2.018 nan 8.290 nan 0.000 0.541 625 H N 0.022 118.892 119.070 -0.333 0.000 3.038 625 H HA 0.388 4.941 4.556 -0.005 0.000 0.362 625 H C -2.121 172.824 175.328 -0.638 0.000 1.167 625 H CA -0.892 54.817 56.048 -0.565 0.000 1.197 625 H CB 2.297 31.903 29.762 -0.260 0.000 1.840 625 H HN 0.189 nan 8.280 nan 0.000 0.540 626 P HA -0.156 nan 4.420 nan 0.000 0.220 626 P C 1.078 178.192 177.300 -0.310 0.000 1.144 626 P CA 1.815 64.438 63.100 -0.795 0.000 0.800 626 P CB 0.217 31.424 31.700 -0.823 0.000 0.772 627 S N -2.644 113.009 115.700 -0.079 0.000 2.548 627 S HA 0.115 4.582 4.470 -0.005 0.000 0.215 627 S C 0.604 175.209 174.600 0.008 0.000 0.976 627 S CA -0.159 58.064 58.200 0.039 0.000 0.908 627 S CB -0.704 62.587 63.200 0.153 0.000 0.781 627 S HN 0.009 nan 8.310 nan 0.000 0.519 628 L N 1.839 123.050 121.223 -0.020 0.000 2.312 628 L HA 0.436 4.773 4.340 -0.005 0.000 0.281 628 L C 1.488 178.327 176.870 -0.053 0.000 1.070 628 L CA -0.542 54.278 54.840 -0.034 0.000 0.805 628 L CB 1.234 43.275 42.059 -0.030 0.000 1.174 628 L HN 0.099 nan 8.230 nan 0.000 0.434 629 K N 1.325 121.702 120.400 -0.038 0.000 2.228 629 K HA -0.037 4.280 4.320 -0.005 0.000 0.202 629 K C 0.253 176.831 176.600 -0.036 0.000 1.051 629 K CA 0.484 56.750 56.287 -0.035 0.000 0.960 629 K CB 0.323 32.805 32.500 -0.029 0.000 0.743 629 K HN 0.535 nan 8.250 nan 0.000 0.458 630 Q N 1.536 121.315 119.800 -0.035 0.000 2.255 630 Q HA 0.050 4.387 4.340 -0.005 0.000 0.280 630 Q C -0.923 175.068 176.000 -0.015 0.000 1.068 630 Q CA 0.718 56.505 55.803 -0.027 0.000 0.911 630 Q CB 1.061 29.784 28.738 -0.025 0.000 1.157 630 Q HN 0.124 nan 8.270 nan 0.000 0.380 631 D N 0.000 120.399 120.400 -0.003 0.000 2.671 631 D HA 0.539 5.176 4.640 -0.005 0.000 0.273 631 D C -1.488 174.829 176.300 0.029 0.000 1.264 631 D CA -0.569 53.441 54.000 0.017 0.000 0.788 631 D CB 1.139 41.932 40.800 -0.011 0.000 1.324 631 D HN 0.446 nan 8.370 nan 0.000 0.424 632 A N 0.201 123.048 122.820 0.046 0.000 2.332 632 A HA 0.602 4.919 4.320 -0.005 0.000 0.258 632 A C 0.098 177.689 177.584 0.012 0.000 1.087 632 A CA -0.130 51.926 52.037 0.032 0.000 0.802 632 A CB 0.488 19.502 19.000 0.024 0.000 1.042 632 A HN 0.599 nan 8.150 nan 0.000 0.489 633 c N -0.643 117.969 118.600 0.020 0.000 3.311 633 c HA 0.522 5.089 4.570 -0.005 0.000 0.366 633 c C -0.139 173.976 174.090 0.041 0.000 1.694 633 c CA -0.480 55.864 56.329 0.026 0.000 1.244 633 c CB 1.035 43.559 42.510 0.023 0.000 2.038 633 c HN 1.011 nan 8.230 nan 0.000 0.436 634 Q N 0.288 120.117 119.800 0.047 0.000 2.239 634 Q HA 0.387 4.724 4.340 -0.005 0.000 0.286 634 Q C 0.975 177.012 176.000 0.062 0.000 1.102 634 Q CA 1.810 57.650 55.803 0.061 0.000 0.936 634 Q CB 0.056 28.829 28.738 0.059 0.000 1.127 634 Q HN 1.387 nan 8.270 nan 0.000 0.380 635 G N 3.701 112.539 108.800 0.065 0.000 2.213 635 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.226 635 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.226 635 G C 0.348 175.282 174.900 0.058 0.000 0.992 635 G CA 0.177 45.308 45.100 0.050 0.000 0.632 635 G HN 0.711 nan 8.290 nan 0.000 0.511 636 D N 0.890 121.327 120.400 0.062 0.000 2.327 636 D HA 0.187 4.824 4.640 -0.005 0.000 0.205 636 D C 1.450 177.788 176.300 0.063 0.000 0.989 636 D CA 0.723 54.758 54.000 0.060 0.000 0.873 636 D CB 0.039 40.867 40.800 0.046 0.000 0.955 636 D HN 0.344 nan 8.370 nan 0.000 0.515 637 S N -0.406 115.339 115.700 0.074 0.000 2.561 637 S HA 0.256 4.723 4.470 -0.005 0.000 0.294 637 S C 1.572 176.183 174.600 0.019 0.000 1.294 637 S CA 0.970 59.219 58.200 0.082 0.000 1.055 637 S CB 0.753 64.070 63.200 0.195 0.000 0.819 637 S HN 0.495 nan 8.310 nan 0.000 0.503 638 G N 1.934 110.747 108.800 0.021 0.000 2.225 638 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.254 638 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.254 638 G C 0.418 175.377 174.900 0.099 0.000 0.988 638 G CA 0.005 45.119 45.100 0.024 0.000 0.625 638 G HN 1.148 nan 8.290 nan 0.000 0.527 639 G N -0.411 108.462 108.800 0.122 0.000 2.572 639 G HA2 0.649 4.606 3.960 -0.005 0.000 0.261 639 G HA3 0.649 4.606 3.960 -0.005 0.000 0.261 639 G C 0.540 175.574 174.900 0.222 0.000 1.197 639 G CA 0.452 45.654 45.100 0.170 0.000 0.870 639 G HN 1.565 nan 8.290 nan 0.000 0.548 640 V N -1.335 118.736 119.914 0.261 0.000 2.863 640 V HA 0.665 4.782 4.120 -0.005 0.000 0.307 640 V C -0.232 176.089 176.094 0.378 0.000 1.061 640 V CA -1.292 61.188 62.300 0.299 0.000 1.024 640 V CB 1.413 33.358 31.823 0.203 0.000 1.049 640 V HN 0.480 nan 8.190 nan 0.000 0.471 641 F N 2.987 123.106 119.950 0.281 0.000 2.424 641 F HA 0.707 5.231 4.527 -0.006 0.000 0.356 641 F C 0.484 176.399 175.800 0.191 0.000 1.110 641 F CA -0.069 58.060 58.000 0.215 0.000 1.161 641 F CB 0.404 39.459 39.000 0.091 0.000 1.115 641 F HN 0.922 nan 8.300 nan 0.000 0.507 642 A N 6.153 128.995 122.820 0.036 0.000 2.318 642 A HA 0.733 5.050 4.320 -0.005 0.000 0.317 642 A C -1.538 176.129 177.584 0.138 0.000 1.159 642 A CA -0.626 51.518 52.037 0.179 0.000 0.799 642 A CB 1.119 20.398 19.000 0.464 0.000 1.194 642 A HN 0.556 nan 8.150 nan 0.000 0.479 643 V N 2.853 122.804 119.914 0.061 0.000 2.495 643 V HA 0.437 4.554 4.120 -0.005 0.000 0.298 643 V C 0.420 176.344 176.094 -0.283 0.000 1.031 643 V CA -0.709 61.571 62.300 -0.035 0.000 0.871 643 V CB 1.656 33.519 31.823 0.066 0.000 0.988 643 V HN 0.941 nan 8.190 nan 0.000 0.432 644 R N 3.171 123.272 120.500 -0.665 0.000 2.248 644 R HA 0.131 4.468 4.340 -0.005 0.000 0.337 644 R C -0.079 175.977 176.300 -0.407 0.000 1.085 644 R CA -0.479 55.019 56.100 -1.004 0.000 0.934 644 R CB 0.245 29.704 30.300 -1.400 0.000 1.034 644 R HN 0.806 nan 8.270 nan 0.000 0.465 645 D N 6.415 126.686 120.400 -0.215 0.000 2.520 645 D HA -0.036 4.601 4.640 -0.005 0.000 0.243 645 D C -1.424 174.786 176.300 -0.150 0.000 1.160 645 D CA -1.482 52.468 54.000 -0.084 0.000 0.877 645 D CB 1.440 42.265 40.800 0.042 0.000 1.150 645 D HN 0.389 nan 8.370 nan 0.000 0.494 646 P HA -0.069 nan 4.420 nan 0.000 0.222 646 P C 0.680 177.925 177.300 -0.091 0.000 1.153 646 P CA 0.507 63.538 63.100 -0.117 0.000 0.798 646 P CB 0.453 32.089 31.700 -0.108 0.000 0.796 647 N N -0.873 117.768 118.700 -0.097 0.000 2.457 647 N HA -0.018 4.719 4.740 -0.005 0.000 0.180 647 N C 1.326 176.807 175.510 -0.048 0.000 1.050 647 N CA 1.119 54.126 53.050 -0.073 0.000 0.906 647 N CB -0.099 38.336 38.487 -0.086 0.000 0.968 647 N HN 0.162 nan 8.380 nan 0.000 0.445 648 T N -1.104 113.423 114.554 -0.046 0.000 2.980 648 T HA 0.017 4.363 4.350 -0.005 0.000 0.252 648 T C -0.080 174.613 174.700 -0.012 0.000 0.962 648 T CA -0.110 61.979 62.100 -0.018 0.000 0.932 648 T CB 0.597 69.466 68.868 0.003 0.000 1.188 648 T HN 0.038 nan 8.240 nan 0.000 0.500 649 D N 0.756 121.129 120.400 -0.045 0.000 3.028 649 D HA -0.132 4.505 4.640 -0.005 0.000 0.207 649 D C 0.153 176.462 176.300 0.015 0.000 1.100 649 D CA 0.779 54.761 54.000 -0.031 0.000 0.995 649 D CB -0.594 40.221 40.800 0.025 0.000 1.108 649 D HN 0.374 nan 8.370 nan 0.000 0.421 650 R N -0.616 119.880 120.500 -0.007 0.000 2.536 650 R HA 0.585 4.922 4.340 -0.005 0.000 0.279 650 R C -0.517 175.758 176.300 -0.041 0.000 1.001 650 R CA -0.545 55.606 56.100 0.086 0.000 1.027 650 R CB 0.766 31.110 30.300 0.075 0.000 1.096 650 R HN 0.012 nan 8.270 nan 0.000 0.502 651 W N 1.369 122.638 121.300 -0.050 0.000 2.469 651 W HA 0.468 5.125 4.660 -0.003 0.000 0.320 651 W C -0.753 175.598 176.519 -0.279 0.000 1.086 651 W CA -0.366 56.894 57.345 -0.142 0.000 1.211 651 W CB 1.457 30.814 29.460 -0.172 0.000 1.298 651 W HN 0.107 nan 8.180 nan 0.000 0.525 652 V N 2.555 122.391 119.914 -0.130 0.000 2.709 652 V HA 0.666 4.783 4.120 -0.005 0.000 0.308 652 V C -0.198 175.748 176.094 -0.247 0.000 1.062 652 V CA -1.521 60.613 62.300 -0.278 0.000 0.901 652 V CB 1.575 33.080 31.823 -0.530 0.000 1.003 652 V HN 0.606 nan 8.190 nan 0.000 0.425 653 A N 2.042 124.727 122.820 -0.225 0.000 2.798 653 A HA 0.465 4.782 4.320 -0.005 0.000 0.316 653 A C 1.276 178.856 177.584 -0.007 0.000 1.506 653 A CA 0.311 52.299 52.037 -0.082 0.000 1.162 653 A CB -0.212 18.748 19.000 -0.067 0.000 1.138 653 A HN 1.090 nan 8.150 nan 0.000 0.532 654 T N -0.530 114.041 114.554 0.029 0.000 3.023 654 T HA 0.356 4.703 4.350 -0.005 0.000 0.266 654 T C 0.885 175.859 174.700 0.458 0.000 1.093 654 T CA 0.826 62.957 62.100 0.052 0.000 1.129 654 T CB 0.064 68.781 68.868 -0.251 0.000 0.899 654 T HN 1.070 nan 8.240 nan 0.000 0.491 655 G N -0.101 109.022 108.800 0.537 0.000 2.682 655 G HA2 0.647 4.604 3.960 -0.005 0.000 0.290 655 G HA3 0.647 4.604 3.960 -0.005 0.000 0.290 655 G C -1.948 173.244 174.900 0.486 0.000 1.425 655 G CA -1.115 44.378 45.100 0.654 0.000 0.807 655 G HN 0.345 nan 8.290 nan 0.000 0.482 656 I N 0.659 121.485 120.570 0.426 0.000 2.499 656 I HA 0.266 4.433 4.170 -0.005 0.000 0.288 656 I C 0.004 176.257 176.117 0.226 0.000 1.048 656 I CA -1.025 60.458 61.300 0.305 0.000 1.062 656 I CB 2.322 40.437 38.000 0.192 0.000 1.238 656 I HN 0.179 nan 8.210 nan 0.000 0.426 657 V N 5.139 125.155 119.914 0.170 0.000 2.509 657 V HA -0.043 4.074 4.120 -0.005 0.000 0.297 657 V C 0.844 176.899 176.094 -0.065 0.000 1.014 657 V CA 0.890 63.100 62.300 -0.151 0.000 1.127 657 V CB 0.811 32.616 31.823 -0.029 0.000 0.925 657 V HN 0.982 nan 8.190 nan 0.000 0.480 658 S N 4.911 120.495 115.700 -0.193 0.000 3.429 658 S HA 0.332 4.799 4.470 -0.005 0.000 0.237 658 S C -0.117 174.376 174.600 -0.178 0.000 1.037 658 S CA -0.022 58.201 58.200 0.039 0.000 0.806 658 S CB 0.577 63.861 63.200 0.139 0.000 0.882 658 S HN 0.881 nan 8.310 nan 0.000 0.556 659 W N 0.252 121.240 121.300 -0.519 0.000 3.025 659 W HA 0.658 5.315 4.660 -0.005 0.000 0.343 659 W C -0.454 175.912 176.519 -0.256 0.000 1.246 659 W CA -0.480 56.468 57.345 -0.662 0.000 1.178 659 W CB 0.364 28.994 29.460 -1.384 0.000 1.463 659 W HN 0.513 nan 8.180 nan 0.000 0.578 660 G N 0.000 108.847 108.800 0.077 0.000 2.561 660 G HA2 0.564 4.521 3.960 -0.005 0.000 0.310 660 G HA3 0.564 4.521 3.960 -0.005 0.000 0.310 660 G C -2.236 172.857 174.900 0.321 0.000 1.292 660 G CA -1.095 44.076 45.100 0.119 0.000 0.811 660 G HN 0.497 nan 8.290 nan 0.000 0.482 661 I N 2.166 122.937 120.570 0.334 0.000 2.412 661 I HA 0.500 4.667 4.170 -0.005 0.000 0.279 661 I C 1.056 177.295 176.117 0.203 0.000 1.063 661 I CA 0.331 61.793 61.300 0.269 0.000 1.193 661 I CB 0.353 38.493 38.000 0.232 0.000 1.370 661 I HN 1.276 nan 8.210 nan 0.000 0.479 662 G N 4.349 113.232 108.800 0.140 0.000 2.552 662 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.265 662 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.265 662 G C 0.347 175.298 174.900 0.084 0.000 1.234 662 G CA 0.115 45.275 45.100 0.100 0.000 0.944 662 G HN 0.540 nan 8.290 nan 0.000 0.568 663 c N -1.579 117.059 118.600 0.062 0.000 2.726 663 c HA 0.693 5.260 4.570 -0.005 0.000 0.380 663 c C 1.748 175.848 174.090 0.017 0.000 1.691 663 c CA 1.296 57.645 56.329 0.034 0.000 2.388 663 c CB 0.101 42.627 42.510 0.026 0.000 2.227 663 c HN 0.980 nan 8.230 nan 0.000 0.647 664 S N 0.401 116.111 115.700 0.015 0.000 2.652 664 S HA 0.428 4.895 4.470 -0.005 0.000 0.270 664 S C -0.134 174.453 174.600 -0.020 0.000 1.243 664 S CA -0.015 58.179 58.200 -0.010 0.000 0.999 664 S CB 0.206 63.401 63.200 -0.008 0.000 0.973 664 S HN 0.481 nan 8.310 nan 0.000 0.544 665 R N 0.418 120.876 120.500 -0.070 0.000 3.209 665 R HA -0.151 4.186 4.340 -0.005 0.000 0.252 665 R C 0.086 176.304 176.300 -0.137 0.000 0.958 665 R CA 0.873 56.911 56.100 -0.103 0.000 0.651 665 R CB -2.411 27.868 30.300 -0.035 0.000 1.142 665 R HN 0.901 nan 8.270 nan 0.000 0.441 666 G N -0.779 107.832 108.800 -0.314 0.000 2.650 666 G HA2 0.546 4.503 3.960 -0.005 0.000 0.310 666 G HA3 0.546 4.503 3.960 -0.005 0.000 0.310 666 G C -1.717 172.569 174.900 -1.023 0.000 1.270 666 G CA -0.794 43.951 45.100 -0.592 0.000 0.810 666 G HN 0.038 nan 8.290 nan 0.000 0.493 667 Y N 0.083 119.635 120.300 -1.247 0.000 2.342 667 Y HA 0.606 5.153 4.550 -0.005 0.000 0.334 667 Y C 0.962 176.462 175.900 -0.666 0.000 1.067 667 Y CA 0.016 57.559 58.100 -0.928 0.000 1.128 667 Y CB 2.088 39.878 38.460 -1.117 0.000 1.200 667 Y HN 0.677 nan 8.280 nan 0.000 0.464 668 G N 2.177 110.753 108.800 -0.374 0.000 2.412 668 G HA2 0.576 4.532 3.960 -0.005 0.000 0.318 668 G HA3 0.576 4.532 3.960 -0.005 0.000 0.318 668 G C -1.645 172.842 174.900 -0.689 0.000 1.146 668 G CA -0.398 44.488 45.100 -0.357 0.000 0.882 668 G HN 0.365 nan 8.290 nan 0.000 0.501 669 F N -0.089 119.359 119.950 -0.836 0.000 2.508 669 F HA 0.584 5.108 4.527 -0.005 0.000 0.325 669 F C -0.736 174.549 175.800 -0.859 0.000 1.090 669 F CA -0.602 56.863 58.000 -0.891 0.000 0.945 669 F CB 2.373 40.392 39.000 -1.634 0.000 1.156 669 F HN 0.294 nan 8.300 nan 0.000 0.463 670 Y N -0.014 120.015 120.300 -0.451 0.000 2.442 670 Y HA 0.374 4.921 4.550 -0.004 0.000 0.344 670 Y C 0.061 175.897 175.900 -0.107 0.000 0.976 670 Y CA -1.448 56.416 58.100 -0.394 0.000 1.040 670 Y CB 1.932 39.827 38.460 -0.942 0.000 1.228 670 Y HN 0.444 nan 8.280 nan 0.000 0.451 671 T N 2.949 117.628 114.554 0.208 0.000 2.867 671 T HA 0.004 4.351 4.350 -0.005 0.000 0.297 671 T C 0.214 175.164 174.700 0.418 0.000 0.989 671 T CA -0.301 61.971 62.100 0.287 0.000 1.159 671 T CB 0.032 68.999 68.868 0.164 0.000 0.928 671 T HN 0.412 nan 8.240 nan 0.000 0.538 672 K N 4.037 124.719 120.400 0.469 0.000 2.165 672 K HA 0.116 4.433 4.320 -0.005 0.000 0.270 672 K C 1.093 177.923 176.600 0.383 0.000 1.091 672 K CA -0.287 56.258 56.287 0.429 0.000 1.019 672 K CB -0.278 32.295 32.500 0.123 0.000 1.101 672 K HN 0.410 nan 8.250 nan 0.000 0.397 673 V N 4.884 125.067 119.914 0.449 0.000 2.392 673 V HA -0.273 3.844 4.120 -0.005 0.000 0.249 673 V C 2.005 178.283 176.094 0.306 0.000 1.059 673 V CA 1.515 64.042 62.300 0.379 0.000 1.051 673 V CB -0.597 31.400 31.823 0.290 0.000 0.658 673 V HN 0.758 nan 8.190 nan 0.000 0.455 674 L N 1.234 122.614 121.223 0.261 0.000 2.081 674 L HA -0.199 4.138 4.340 -0.005 0.000 0.212 674 L C 1.936 178.842 176.870 0.061 0.000 1.080 674 L CA 2.068 57.007 54.840 0.166 0.000 0.754 674 L CB -0.928 41.260 42.059 0.215 0.000 0.893 674 L HN 0.354 nan 8.230 nan 0.000 0.433 675 N N -1.633 117.041 118.700 -0.042 0.000 2.521 675 N HA -0.082 4.655 4.740 -0.005 0.000 0.188 675 N C 0.416 175.688 175.510 -0.398 0.000 1.146 675 N CA 0.820 53.722 53.050 -0.247 0.000 0.893 675 N CB -0.131 38.117 38.487 -0.399 0.000 0.975 675 N HN 0.553 nan 8.380 nan 0.000 0.451 676 Y N -1.425 118.916 120.300 0.069 0.000 2.612 676 Y HA 0.274 4.821 4.550 -0.005 0.000 0.250 676 Y C 1.680 177.717 175.900 0.229 0.000 1.175 676 Y CA -0.276 57.908 58.100 0.140 0.000 1.205 676 Y CB 0.383 38.894 38.460 0.085 0.000 1.201 676 Y HN -0.192 nan 8.280 nan 0.000 0.532 677 V N 0.071 120.130 119.914 0.241 0.000 2.358 677 V HA -0.260 3.857 4.120 -0.005 0.000 0.246 677 V C 1.640 177.824 176.094 0.151 0.000 1.047 677 V CA 2.170 64.574 62.300 0.174 0.000 1.035 677 V CB -0.201 31.685 31.823 0.105 0.000 0.658 677 V HN 0.359 nan 8.190 nan 0.000 0.452 678 D N -1.253 119.235 120.400 0.148 0.000 2.123 678 D HA -0.229 4.408 4.640 -0.005 0.000 0.196 678 D C 1.693 178.096 176.300 0.172 0.000 0.992 678 D CA 1.398 55.472 54.000 0.123 0.000 0.833 678 D CB -0.277 40.588 40.800 0.108 0.000 0.954 678 D HN 0.675 nan 8.370 nan 0.000 0.455 679 W N 1.287 122.642 121.300 0.092 0.000 2.388 679 W HA -0.054 4.603 4.660 -0.006 0.000 0.294 679 W C 2.016 178.569 176.519 0.057 0.000 1.212 679 W CA 0.939 58.355 57.345 0.117 0.000 1.271 679 W CB -0.308 29.321 29.460 0.281 0.000 1.126 679 W HN -0.125 nan 8.180 nan 0.000 0.535 680 I N 0.921 121.596 120.570 0.175 0.000 2.142 680 I HA -0.343 3.824 4.170 -0.005 0.000 0.240 680 I C 2.301 178.235 176.117 -0.305 0.000 1.078 680 I CA 1.797 63.029 61.300 -0.114 0.000 1.343 680 I CB -0.625 37.410 38.000 0.057 0.000 1.046 680 I HN -0.127 nan 8.210 nan 0.000 0.405 681 K N 0.556 120.854 120.400 -0.169 0.000 2.147 681 K HA -0.208 4.109 4.320 -0.005 0.000 0.205 681 K C 2.154 178.611 176.600 -0.239 0.000 1.049 681 K CA 1.169 57.338 56.287 -0.198 0.000 0.936 681 K CB -0.099 32.345 32.500 -0.094 0.000 0.722 681 K HN 0.190 nan 8.250 nan 0.000 0.446 682 K N 0.954 121.218 120.400 -0.225 0.000 2.025 682 K HA -0.144 4.173 4.320 -0.005 0.000 0.207 682 K C 1.691 178.101 176.600 -0.316 0.000 1.049 682 K CA 1.226 57.384 56.287 -0.215 0.000 0.933 682 K CB 0.184 32.594 32.500 -0.151 0.000 0.714 682 K HN 0.012 nan 8.250 nan 0.000 0.438 683 E N 0.449 120.334 120.200 -0.525 0.000 2.153 683 E HA -0.159 4.188 4.350 -0.005 0.000 0.194 683 E C 1.726 177.944 176.600 -0.637 0.000 0.988 683 E CA 0.969 57.027 56.400 -0.570 0.000 0.811 683 E CB -0.036 29.150 29.700 -0.856 0.000 0.746 683 E HN 0.448 nan 8.360 nan 0.000 0.466 684 M N -0.107 119.014 119.600 -0.799 0.000 2.659 684 M HA -0.036 4.441 4.480 -0.005 0.000 0.243 684 M C 1.520 177.612 176.300 -0.347 0.000 1.111 684 M CA 0.962 55.629 55.300 -1.056 0.000 1.070 684 M CB 0.062 32.069 32.600 -0.987 0.000 1.525 684 M HN 0.049 nan 8.290 nan 0.000 0.517 685 E N 0.316 120.403 120.200 -0.188 0.000 2.630 685 E HA 0.341 4.688 4.350 -0.005 0.000 0.218 685 E C 0.590 177.194 176.600 0.006 0.000 0.977 685 E CA 0.610 56.976 56.400 -0.057 0.000 1.038 685 E CB -0.440 29.213 29.700 -0.080 0.000 1.051 685 E HN 0.585 nan 8.360 nan 0.000 0.487 686 E N 0.000 120.222 120.200 0.036 0.000 2.725 686 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 686 E CA 0.000 56.430 56.400 0.050 0.000 0.976 686 E CB 0.000 nan 29.700 nan 0.000 0.812 686 E HN 0.000 nan 8.360 nan 0.000 0.440