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 2pzr_1_B DATA FIRST_RESID 467 DATA SEQUENCE ELPEDPKWEF PRDKLTLGKP LXXXXXXQVV MAEAVGIDKD KPKEAVTVAV DATA SEQUENCE KMLKDDATEK DLSDLVSEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL RARRPPXXXX XXXXXXXXEE QMTFKDLVSC TYQLARGMEY DATA SEQUENCE LASQKCIHRD LAARNVLVTE NNVMRIADFG LARDINNIDY YKKTTNGRLP DATA SEQUENCE VKWMAPEALF DRVYTHQSDV WSFGVLMWEI FTLGGSPYPG IPVEELFKLL DATA SEQUENCE KEGHRMDKPA NCTNELYMMM RDCWHAVPSQ RPTFKQLVED LDRILTLTTN 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 467 E HA 0.000 nan 4.350 nan 0.000 0.291 467 E C 0.000 176.595 176.600 -0.008 0.000 1.382 467 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 467 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 468 L N 1.935 123.153 121.223 -0.007 0.000 2.372 468 L HA 0.570 4.910 4.340 -0.000 0.000 0.274 468 L C -2.626 174.245 176.870 0.002 0.000 0.988 468 L CA -2.040 52.798 54.840 -0.005 0.000 0.833 468 L CB 2.394 44.449 42.059 -0.007 0.000 1.236 468 L HN 0.034 nan 8.230 nan 0.000 0.410 469 P HA -0.029 nan 4.420 nan 0.000 0.269 469 P C -0.926 176.389 177.300 0.024 0.000 1.205 469 P CA 0.080 63.188 63.100 0.013 0.000 0.780 469 P CB 0.522 32.230 31.700 0.014 0.000 0.858 470 E N 0.981 121.199 120.200 0.030 0.000 2.191 470 E HA 0.167 4.517 4.350 -0.000 0.000 0.278 470 E C -0.967 175.672 176.600 0.065 0.000 0.972 470 E CA -0.442 55.984 56.400 0.044 0.000 0.804 470 E CB 0.617 30.338 29.700 0.034 0.000 1.110 470 E HN 0.237 nan 8.360 nan 0.000 0.394 471 D N 5.390 125.850 120.400 0.099 0.000 2.456 471 D HA 0.242 4.882 4.640 -0.000 0.000 0.287 471 D C -2.015 174.374 176.300 0.149 0.000 1.186 471 D CA -2.368 51.721 54.000 0.149 0.000 0.916 471 D CB 1.284 42.224 40.800 0.235 0.000 1.029 471 D HN 0.249 nan 8.370 nan 0.000 0.498 472 P HA -0.262 nan 4.420 nan 0.000 0.220 472 P C 1.301 178.623 177.300 0.037 0.000 1.155 472 P CA 1.840 64.973 63.100 0.056 0.000 0.880 472 P CB 0.162 31.878 31.700 0.027 0.000 0.790 473 K N -1.731 118.664 120.400 -0.009 0.000 2.103 473 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 473 K C 1.702 178.167 176.600 -0.226 0.000 1.048 473 K CA 1.684 57.875 56.287 -0.160 0.000 0.930 473 K CB -1.098 31.235 32.500 -0.278 0.000 0.716 473 K HN 0.245 nan 8.250 nan 0.000 0.444 474 W N 1.470 122.794 121.300 0.040 0.000 2.872 474 W HA 0.223 4.883 4.660 -0.000 0.000 0.266 474 W C 0.356 176.927 176.519 0.087 0.000 1.276 474 W CA -0.688 56.687 57.345 0.050 0.000 1.471 474 W CB 0.267 29.747 29.460 0.032 0.000 1.071 474 W HN 0.066 nan 8.180 nan 0.000 0.619 475 E N 0.913 121.283 120.200 0.283 0.000 2.442 475 E HA 0.013 4.363 4.350 -0.000 0.000 0.262 475 E C -1.046 175.721 176.600 0.279 0.000 1.004 475 E CA 0.301 56.840 56.400 0.231 0.000 0.928 475 E CB 0.181 29.964 29.700 0.138 0.000 0.937 475 E HN -0.069 nan 8.360 nan 0.000 0.446 476 F N 4.928 124.937 119.950 0.098 0.000 2.547 476 F HA 0.456 4.983 4.527 -0.000 0.000 0.316 476 F C -2.347 173.494 175.800 0.069 0.000 1.121 476 F CA -2.886 55.164 58.000 0.083 0.000 0.911 476 F CB 1.670 40.731 39.000 0.103 0.000 1.179 476 F HN 0.377 nan 8.300 nan 0.000 0.443 477 P HA 0.084 nan 4.420 nan 0.000 0.256 477 P C 0.641 177.632 177.300 -0.516 0.000 1.189 477 P CA 0.433 63.213 63.100 -0.534 0.000 0.808 477 P CB 0.314 31.698 31.700 -0.527 0.000 0.793 478 R N 3.857 124.244 120.500 -0.188 0.000 2.170 478 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 478 R C 1.254 177.533 176.300 -0.034 0.000 1.145 478 R CA 1.859 57.940 56.100 -0.033 0.000 0.984 478 R CB -0.101 30.197 30.300 -0.004 0.000 0.869 478 R HN 0.547 nan 8.270 nan 0.000 0.455 479 D N -0.903 119.436 120.400 -0.103 0.000 2.349 479 D HA -0.089 4.551 4.640 -0.000 0.000 0.224 479 D C 0.692 176.948 176.300 -0.073 0.000 1.029 479 D CA 0.356 54.319 54.000 -0.062 0.000 0.879 479 D CB 0.169 40.934 40.800 -0.059 0.000 0.906 479 D HN 0.089 nan 8.370 nan 0.000 0.528 480 K N 0.102 120.398 120.400 -0.173 0.000 2.361 480 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 480 K C 0.592 177.274 176.600 0.136 0.000 1.032 480 K CA -0.351 55.873 56.287 -0.105 0.000 1.048 480 K CB 0.521 32.812 32.500 -0.348 0.000 0.842 480 K HN 0.191 nan 8.250 nan 0.000 0.526 481 L N 1.127 122.466 121.223 0.193 0.000 2.325 481 L HA 0.271 4.611 4.340 -0.000 0.000 0.279 481 L C -0.717 176.234 176.870 0.136 0.000 1.054 481 L CA 0.337 55.356 54.840 0.299 0.000 0.804 481 L CB 1.702 44.013 42.059 0.420 0.000 1.200 481 L HN -0.102 nan 8.230 nan 0.000 0.436 482 T N 5.839 120.442 114.554 0.082 0.000 3.064 482 T HA 0.433 4.783 4.350 -0.000 0.000 0.367 482 T C 0.058 174.752 174.700 -0.011 0.000 1.202 482 T CA -0.491 61.629 62.100 0.033 0.000 1.133 482 T CB 0.086 68.968 68.868 0.023 0.000 1.074 482 T HN 0.416 nan 8.240 nan 0.000 0.519 483 L N 1.969 123.174 121.223 -0.029 0.000 2.492 483 L HA 0.513 4.852 4.340 -0.000 0.000 0.280 483 L C 1.236 178.073 176.870 -0.055 0.000 1.240 483 L CA 0.163 54.959 54.840 -0.075 0.000 0.831 483 L CB 0.058 42.060 42.059 -0.094 0.000 1.100 483 L HN 0.769 nan 8.230 nan 0.000 0.505 484 G N -0.699 108.060 108.800 -0.069 0.000 2.933 484 G HA2 0.503 4.463 3.960 -0.000 0.000 0.203 484 G HA3 0.503 4.463 3.960 -0.000 0.000 0.203 484 G C -0.854 174.016 174.900 -0.049 0.000 1.170 484 G CA -0.032 45.035 45.100 -0.055 0.000 0.880 484 G HN 0.615 nan 8.290 nan 0.000 0.573 485 K N 0.490 120.862 120.400 -0.047 0.000 2.414 485 K HA 0.576 4.895 4.320 -0.000 0.000 0.272 485 K C -2.520 174.062 176.600 -0.029 0.000 0.993 485 K CA -0.675 55.594 56.287 -0.031 0.000 0.964 485 K CB -0.705 31.781 32.500 -0.024 0.000 0.925 485 K HN 0.406 nan 8.250 nan 0.000 0.487 486 P HA 0.380 nan 4.420 nan 0.000 0.284 486 P C -0.433 176.875 177.300 0.013 0.000 1.253 486 P CA -0.605 62.493 63.100 -0.004 0.000 0.800 486 P CB 0.681 32.381 31.700 0.001 0.000 0.961 495 V N 3.751 123.669 119.914 0.006 0.000 2.656 495 V HA 0.771 4.891 4.120 -0.000 0.000 0.307 495 V C -0.391 175.699 176.094 -0.006 0.000 1.051 495 V CA -0.447 61.854 62.300 0.002 0.000 0.893 495 V CB 1.952 33.785 31.823 0.018 0.000 0.999 495 V HN 0.587 nan 8.190 nan 0.000 0.426 496 V N 2.673 122.568 119.914 -0.032 0.000 3.078 496 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 496 V C -0.382 175.672 176.094 -0.067 0.000 1.138 496 V CA -0.929 61.344 62.300 -0.046 0.000 1.007 496 V CB 2.100 33.882 31.823 -0.069 0.000 1.045 496 V HN 0.858 nan 8.190 nan 0.000 0.432 497 M N 2.572 122.121 119.600 -0.085 0.000 2.241 497 M HA 0.742 5.221 4.480 -0.000 0.000 0.335 497 M C -0.013 176.194 176.300 -0.154 0.000 1.122 497 M CA 0.415 55.617 55.300 -0.164 0.000 1.164 497 M CB 1.274 33.734 32.600 -0.234 0.000 1.459 497 M HN 1.319 nan 8.290 nan 0.000 0.461 498 A N 2.356 125.072 122.820 -0.172 0.000 2.586 498 A HA 0.597 4.917 4.320 -0.000 0.000 0.290 498 A C -1.750 175.772 177.584 -0.104 0.000 1.086 498 A CA -0.819 51.145 52.037 -0.121 0.000 0.665 498 A CB 1.472 20.407 19.000 -0.108 0.000 1.279 498 A HN 0.621 nan 8.150 nan 0.000 0.423 499 E N 0.877 121.047 120.200 -0.050 0.000 2.102 499 E HA 0.527 4.877 4.350 -0.000 0.000 0.263 499 E C -0.574 176.051 176.600 0.040 0.000 0.894 499 E CA -0.278 56.110 56.400 -0.020 0.000 0.746 499 E CB 1.570 31.265 29.700 -0.008 0.000 1.129 499 E HN 0.830 nan 8.360 nan 0.000 0.416 500 A N 3.828 126.658 122.820 0.018 0.000 2.478 500 A HA 0.346 4.666 4.320 -0.000 0.000 0.327 500 A C 0.176 177.851 177.584 0.151 0.000 1.431 500 A CA -0.604 51.477 52.037 0.073 0.000 1.014 500 A CB 0.096 18.933 19.000 -0.272 0.000 1.143 500 A HN 0.338 nan 8.150 nan 0.000 0.532 501 V N 2.521 122.586 119.914 0.252 0.000 2.479 501 V HA 0.408 4.528 4.120 -0.000 0.000 0.281 501 V C 1.541 177.769 176.094 0.223 0.000 1.031 501 V CA 1.198 63.602 62.300 0.174 0.000 1.038 501 V CB 0.248 32.141 31.823 0.117 0.000 0.981 501 V HN 1.675 nan 8.190 nan 0.000 0.478 502 G N 4.262 113.147 108.800 0.140 0.000 2.179 502 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 502 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 502 G C 0.766 175.777 174.900 0.184 0.000 1.010 502 G CA 0.565 45.745 45.100 0.133 0.000 0.736 502 G HN 0.792 nan 8.290 nan 0.000 0.513 503 I N 0.304 120.965 120.570 0.152 0.000 2.454 503 I HA 0.099 4.269 4.170 -0.000 0.000 0.254 503 I C 1.653 177.784 176.117 0.024 0.000 1.156 503 I CA 1.492 62.816 61.300 0.039 0.000 1.433 503 I CB -0.118 37.729 38.000 -0.255 0.000 1.082 503 I HN 0.453 nan 8.210 nan 0.000 0.432 504 D N 1.123 121.537 120.400 0.025 0.000 2.339 504 D HA 0.441 5.081 4.640 -0.000 0.000 0.241 504 D C 0.857 177.169 176.300 0.020 0.000 1.183 504 D CA 0.168 54.175 54.000 0.010 0.000 0.859 504 D CB 0.704 41.507 40.800 0.005 0.000 1.067 504 D HN 0.391 nan 8.370 nan 0.000 0.484 505 K N -0.110 120.295 120.400 0.008 0.000 2.914 505 K HA 0.433 4.753 4.320 -0.000 0.000 0.246 505 K C 0.790 177.390 176.600 -0.001 0.000 0.949 505 K CA 0.880 57.171 56.287 0.005 0.000 1.136 505 K CB -1.147 31.345 32.500 -0.013 0.000 0.976 505 K HN 0.975 nan 8.250 nan 0.000 0.473 506 D N -1.335 119.066 120.400 0.003 0.000 2.822 506 D HA 0.485 5.125 4.640 -0.000 0.000 0.327 506 D C 0.353 176.656 176.300 0.005 0.000 1.577 506 D CA 0.584 54.584 54.000 -0.000 0.000 0.785 506 D CB -0.368 40.428 40.800 -0.006 0.000 1.199 506 D HN 0.765 nan 8.370 nan 0.000 0.443 507 K N 0.394 120.801 120.400 0.012 0.000 3.541 507 K HA 0.481 4.801 4.320 -0.000 0.000 0.139 507 K C -2.455 174.160 176.600 0.025 0.000 1.045 507 K CA 0.324 56.620 56.287 0.015 0.000 0.839 507 K CB -1.010 31.498 32.500 0.014 0.000 0.764 507 K HN 0.127 nan 8.250 nan 0.000 0.401 508 P HA -0.139 nan 4.420 nan 0.000 0.229 508 P C 1.317 178.640 177.300 0.038 0.000 1.147 508 P CA 2.238 65.362 63.100 0.038 0.000 0.766 508 P CB 0.169 31.886 31.700 0.027 0.000 0.775 509 K N -2.291 118.128 120.400 0.031 0.000 2.425 509 K HA 0.368 4.688 4.320 -0.000 0.000 0.201 509 K C 0.959 177.577 176.600 0.031 0.000 1.128 509 K CA 0.734 57.038 56.287 0.028 0.000 1.000 509 K CB -0.597 31.914 32.500 0.018 0.000 0.961 509 K HN 0.262 nan 8.250 nan 0.000 0.555 510 E N 0.684 120.903 120.200 0.031 0.000 2.223 510 E HA 0.617 4.967 4.350 -0.000 0.000 0.282 510 E C 0.102 176.723 176.600 0.036 0.000 1.046 510 E CA -0.246 56.170 56.400 0.028 0.000 0.857 510 E CB 0.637 30.350 29.700 0.021 0.000 1.055 510 E HN 0.900 nan 8.360 nan 0.000 0.409 511 A N 2.995 125.834 122.820 0.031 0.000 2.437 511 A HA 0.506 4.826 4.320 -0.000 0.000 0.303 511 A C 0.146 177.739 177.584 0.016 0.000 1.324 511 A CA -0.329 51.728 52.037 0.033 0.000 0.983 511 A CB -0.242 18.774 19.000 0.027 0.000 1.142 511 A HN 0.682 nan 8.150 nan 0.000 0.541 512 V N 3.020 122.940 119.914 0.011 0.000 2.546 512 V HA 0.232 4.352 4.120 -0.000 0.000 0.284 512 V C 0.900 176.978 176.094 -0.028 0.000 1.050 512 V CA -0.313 61.984 62.300 -0.005 0.000 0.981 512 V CB 1.330 33.145 31.823 -0.013 0.000 0.990 512 V HN 0.825 nan 8.190 nan 0.000 0.474 513 T N 5.086 119.622 114.554 -0.030 0.000 2.851 513 T HA 0.495 4.845 4.350 -0.000 0.000 0.298 513 T C 0.039 174.703 174.700 -0.061 0.000 0.977 513 T CA -0.086 61.957 62.100 -0.094 0.000 1.126 513 T CB 0.896 69.677 68.868 -0.145 0.000 0.916 513 T HN 0.779 nan 8.240 nan 0.000 0.529 514 V N 0.188 120.037 119.914 -0.110 0.000 3.105 514 V HA 1.050 5.170 4.120 -0.000 0.000 0.311 514 V C -0.837 175.230 176.094 -0.045 0.000 1.287 514 V CA -1.523 60.760 62.300 -0.029 0.000 1.066 514 V CB 1.574 33.357 31.823 -0.068 0.000 1.105 514 V HN 0.935 nan 8.190 nan 0.000 0.462 515 A N 0.082 122.922 122.820 0.032 0.000 2.386 515 A HA 0.904 5.224 4.320 -0.000 0.000 0.311 515 A C -1.016 176.558 177.584 -0.016 0.000 1.068 515 A CA -0.669 51.391 52.037 0.038 0.000 0.743 515 A CB 1.810 20.896 19.000 0.143 0.000 1.258 515 A HN 1.447 nan 8.150 nan 0.000 0.429 516 V N 2.306 122.188 119.914 -0.054 0.000 2.531 516 V HA 0.447 4.567 4.120 -0.000 0.000 0.301 516 V C -0.026 176.032 176.094 -0.061 0.000 1.034 516 V CA -0.694 61.553 62.300 -0.088 0.000 0.865 516 V CB 1.660 33.350 31.823 -0.221 0.000 0.995 516 V HN 0.929 nan 8.190 nan 0.000 0.424 517 K N 5.953 126.346 120.400 -0.012 0.000 2.138 517 K HA 0.895 5.215 4.320 -0.000 0.000 0.263 517 K C -0.712 175.919 176.600 0.051 0.000 0.965 517 K CA -0.568 55.728 56.287 0.014 0.000 0.868 517 K CB 1.436 33.951 32.500 0.025 0.000 1.083 517 K HN 0.862 nan 8.250 nan 0.000 0.443 518 M N 1.899 121.536 119.600 0.062 0.000 2.682 518 M HA 0.367 4.846 4.480 -0.000 0.000 0.272 518 M C -1.393 174.957 176.300 0.083 0.000 1.232 518 M CA -1.109 54.267 55.300 0.126 0.000 0.849 518 M CB 1.058 33.778 32.600 0.200 0.000 1.695 518 M HN 0.287 nan 8.290 nan 0.000 0.481 519 L N 1.870 123.145 121.223 0.086 0.000 2.467 519 L HA 0.346 4.686 4.340 -0.000 0.000 0.270 519 L C 0.153 177.054 176.870 0.051 0.000 1.205 519 L CA -0.166 54.705 54.840 0.053 0.000 0.828 519 L CB 0.386 42.470 42.059 0.041 0.000 1.101 519 L HN 0.705 nan 8.230 nan 0.000 0.479 520 K N 0.697 121.118 120.400 0.034 0.000 2.148 520 K HA 0.093 4.413 4.320 -0.000 0.000 0.239 520 K C 0.360 176.976 176.600 0.027 0.000 1.018 520 K CA -0.691 55.613 56.287 0.030 0.000 0.923 520 K CB 0.726 33.238 32.500 0.020 0.000 1.117 520 K HN 0.405 nan 8.250 nan 0.000 0.477 521 D N 0.987 121.401 120.400 0.024 0.000 2.178 521 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 521 D C 0.556 176.865 176.300 0.015 0.000 0.974 521 D CA 1.184 55.197 54.000 0.020 0.000 0.841 521 D CB 0.060 40.871 40.800 0.019 0.000 0.953 521 D HN 0.552 nan 8.370 nan 0.000 0.478 522 D N -0.509 119.899 120.400 0.013 0.000 2.370 522 D HA 0.178 4.817 4.640 -0.000 0.000 0.230 522 D C 0.231 176.536 176.300 0.008 0.000 1.143 522 D CA -0.300 53.705 54.000 0.009 0.000 0.834 522 D CB -0.605 40.200 40.800 0.008 0.000 0.944 522 D HN 0.084 nan 8.370 nan 0.000 0.504 523 A N 0.563 123.389 122.820 0.010 0.000 2.492 523 A HA 0.467 4.787 4.320 -0.000 0.000 0.236 523 A C 0.916 178.503 177.584 0.005 0.000 1.078 523 A CA 0.251 52.293 52.037 0.009 0.000 0.773 523 A CB 0.036 19.043 19.000 0.012 0.000 1.023 523 A HN 0.426 nan 8.150 nan 0.000 0.504 524 T N -1.989 112.567 114.554 0.002 0.000 2.919 524 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 524 T C 0.866 175.565 174.700 -0.002 0.000 1.020 524 T CA 0.163 62.263 62.100 -0.000 0.000 0.994 524 T CB 1.266 70.133 68.868 -0.002 0.000 1.180 524 T HN 0.717 nan 8.240 nan 0.000 0.566 525 E N 0.078 120.276 120.200 -0.003 0.000 2.110 525 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 525 E C 1.843 178.440 176.600 -0.006 0.000 0.988 525 E CA 1.078 57.475 56.400 -0.005 0.000 0.804 525 E CB -0.057 29.640 29.700 -0.005 0.000 0.745 525 E HN 0.562 nan 8.360 nan 0.000 0.458 526 K N 1.109 121.505 120.400 -0.007 0.000 2.097 526 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 526 K C 1.496 178.090 176.600 -0.010 0.000 1.050 526 K CA 1.859 58.141 56.287 -0.010 0.000 0.938 526 K CB -0.189 32.305 32.500 -0.010 0.000 0.718 526 K HN 0.153 nan 8.250 nan 0.000 0.442 527 D N 0.123 120.519 120.400 -0.006 0.000 2.144 527 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 527 D C 1.768 178.066 176.300 -0.003 0.000 0.984 527 D CA 0.935 54.932 54.000 -0.004 0.000 0.834 527 D CB -0.190 40.611 40.800 0.001 0.000 0.955 527 D HN 0.165 nan 8.370 nan 0.000 0.465 528 L N 1.039 122.261 121.223 -0.002 0.000 2.023 528 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 528 L C 2.320 179.185 176.870 -0.008 0.000 1.073 528 L CA 2.043 56.881 54.840 -0.002 0.000 0.745 528 L CB -1.042 41.015 42.059 -0.003 0.000 0.900 528 L HN 0.056 nan 8.230 nan 0.000 0.435 529 S N -1.331 114.362 115.700 -0.011 0.000 2.400 529 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 529 S C 1.702 176.291 174.600 -0.019 0.000 1.025 529 S CA 1.440 59.631 58.200 -0.015 0.000 0.993 529 S CB -0.799 62.392 63.200 -0.015 0.000 0.808 529 S HN 0.551 nan 8.310 nan 0.000 0.478 530 D N 1.227 121.616 120.400 -0.018 0.000 2.097 530 D HA 0.031 4.671 4.640 -0.000 0.000 0.197 530 D C 1.855 178.142 176.300 -0.021 0.000 0.984 530 D CA 0.889 54.876 54.000 -0.022 0.000 0.826 530 D CB -0.539 40.248 40.800 -0.021 0.000 0.973 530 D HN 0.374 nan 8.370 nan 0.000 0.460 531 L N 0.373 121.589 121.223 -0.012 0.000 2.046 531 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 531 L C 2.091 178.949 176.870 -0.019 0.000 1.077 531 L CA 1.299 56.134 54.840 -0.008 0.000 0.747 531 L CB -0.448 41.615 42.059 0.008 0.000 0.896 531 L HN -0.095 nan 8.230 nan 0.000 0.432 532 V N -0.951 118.950 119.914 -0.022 0.000 2.295 532 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 532 V C 2.577 178.640 176.094 -0.050 0.000 1.049 532 V CA 1.897 64.177 62.300 -0.034 0.000 1.024 532 V CB -0.634 31.173 31.823 -0.027 0.000 0.648 532 V HN 0.515 nan 8.190 nan 0.000 0.447 533 S N -0.761 114.913 115.700 -0.043 0.000 2.370 533 S HA -0.270 4.200 4.470 -0.000 0.000 0.226 533 S C 1.980 176.543 174.600 -0.061 0.000 1.033 533 S CA 1.834 60.004 58.200 -0.051 0.000 1.011 533 S CB -0.299 62.876 63.200 -0.042 0.000 0.852 533 S HN 0.742 nan 8.310 nan 0.000 0.457 534 E N 1.021 121.192 120.200 -0.048 0.000 2.058 534 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 534 E C 2.107 178.655 176.600 -0.088 0.000 0.997 534 E CA 1.166 57.544 56.400 -0.036 0.000 0.801 534 E CB -0.216 29.480 29.700 -0.007 0.000 0.746 534 E HN 0.510 nan 8.360 nan 0.000 0.450 535 M N 0.425 119.962 119.600 -0.105 0.000 2.149 535 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 535 M C 1.600 177.746 176.300 -0.256 0.000 1.064 535 M CA 1.555 56.748 55.300 -0.179 0.000 1.102 535 M CB 0.035 32.548 32.600 -0.146 0.000 1.369 535 M HN 0.019 nan 8.290 nan 0.000 0.408 536 E N 0.326 120.414 120.200 -0.188 0.000 2.072 536 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 536 E C 1.844 178.328 176.600 -0.194 0.000 0.982 536 E CA 1.332 57.620 56.400 -0.188 0.000 0.803 536 E CB -0.559 29.072 29.700 -0.115 0.000 0.755 536 E HN 0.527 nan 8.360 nan 0.000 0.453 537 M N 0.174 119.674 119.600 -0.168 0.000 2.159 537 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 537 M C 2.016 178.140 176.300 -0.292 0.000 1.063 537 M CA 1.424 56.620 55.300 -0.174 0.000 1.110 537 M CB -0.246 32.287 32.600 -0.113 0.000 1.374 537 M HN 0.006 nan 8.290 nan 0.000 0.411 538 M N -0.969 118.412 119.600 -0.365 0.000 2.394 538 M HA -0.160 4.319 4.480 -0.000 0.000 0.264 538 M C 1.771 177.830 176.300 -0.401 0.000 1.073 538 M CA 1.231 56.253 55.300 -0.464 0.000 1.111 538 M CB -0.241 32.106 32.600 -0.422 0.000 1.401 538 M HN 0.192 nan 8.290 nan 0.000 0.448 539 K N -0.241 119.904 120.400 -0.425 0.000 2.116 539 K HA 0.008 4.327 4.320 -0.000 0.000 0.203 539 K C 1.945 178.498 176.600 -0.078 0.000 1.052 539 K CA 0.915 56.966 56.287 -0.393 0.000 0.952 539 K CB 0.076 32.296 32.500 -0.467 0.000 0.729 539 K HN 0.229 nan 8.250 nan 0.000 0.446 540 M N 0.877 120.414 119.600 -0.106 0.000 2.156 540 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 540 M C 1.063 177.344 176.300 -0.030 0.000 1.067 540 M CA 1.019 56.294 55.300 -0.041 0.000 1.131 540 M CB -0.500 32.065 32.600 -0.058 0.000 1.368 540 M HN 0.007 nan 8.290 nan 0.000 0.416 541 I N 0.704 121.218 120.570 -0.093 0.000 2.618 541 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 541 I C 1.349 177.511 176.117 0.075 0.000 1.146 541 I CA -0.446 60.818 61.300 -0.060 0.000 1.425 541 I CB 0.321 38.211 38.000 -0.183 0.000 1.383 541 I HN 0.144 nan 8.210 nan 0.000 0.562 542 G N 5.516 114.451 108.800 0.225 0.000 2.486 542 G HA2 0.119 4.079 3.960 -0.000 0.000 0.272 542 G HA3 0.119 4.079 3.960 -0.000 0.000 0.272 542 G C -0.300 174.741 174.900 0.236 0.000 1.426 542 G CA -0.501 44.759 45.100 0.267 0.000 1.058 542 G HN 0.630 nan 8.290 nan 0.000 0.531 543 K N -0.512 119.965 120.400 0.129 0.000 2.172 543 K HA 0.357 4.677 4.320 -0.000 0.000 0.276 543 K C -0.929 175.624 176.600 -0.080 0.000 1.013 543 K CA -0.557 55.759 56.287 0.049 0.000 0.913 543 K CB 0.610 33.121 32.500 0.018 0.000 1.055 543 K HN 0.646 nan 8.250 nan 0.000 0.461 544 H N 2.962 121.929 119.070 -0.171 0.000 3.046 544 H HA 0.080 4.636 4.556 -0.000 0.000 0.363 544 H C -0.086 175.160 175.328 -0.137 0.000 1.203 544 H CA -0.471 55.396 56.048 -0.301 0.000 1.169 544 H CB 1.959 31.388 29.762 -0.555 0.000 1.851 544 H HN 0.758 nan 8.280 nan 0.000 0.546 545 K N 2.807 122.939 120.400 -0.448 0.000 2.074 545 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 545 K C -0.184 176.469 176.600 0.088 0.000 1.048 545 K CA 2.031 58.220 56.287 -0.164 0.000 0.926 545 K CB 0.027 32.366 32.500 -0.268 0.000 0.713 545 K HN 0.504 nan 8.250 nan 0.000 0.444 546 N N 0.280 119.207 118.700 0.378 0.000 2.451 546 N HA 0.276 5.016 4.740 -0.000 0.000 0.264 546 N C -1.166 174.432 175.510 0.147 0.000 1.167 546 N CA -0.086 53.077 53.050 0.187 0.000 0.898 546 N CB 0.677 39.231 38.487 0.111 0.000 1.176 546 N HN 0.085 nan 8.380 nan 0.000 0.507 547 I N 0.480 121.161 120.570 0.186 0.000 2.607 547 I HA 0.278 4.447 4.170 -0.000 0.000 0.290 547 I C -0.599 175.628 176.117 0.184 0.000 1.129 547 I CA -0.914 60.517 61.300 0.220 0.000 1.042 547 I CB 2.212 40.381 38.000 0.281 0.000 1.242 547 I HN -0.061 nan 8.210 nan 0.000 0.421 548 I N 5.287 125.992 120.570 0.224 0.000 2.710 548 I HA -0.021 4.149 4.170 -0.000 0.000 0.286 548 I C -0.199 175.999 176.117 0.136 0.000 1.181 548 I CA 0.397 61.796 61.300 0.165 0.000 1.430 548 I CB 0.231 38.347 38.000 0.193 0.000 1.367 548 I HN 0.629 nan 8.210 nan 0.000 0.577 549 N N 6.170 124.918 118.700 0.080 0.000 2.314 549 N HA 0.422 5.162 4.740 -0.000 0.000 0.304 549 N C -0.749 174.789 175.510 0.047 0.000 1.073 549 N CA -0.864 52.218 53.050 0.053 0.000 0.822 549 N CB 1.428 39.957 38.487 0.071 0.000 1.280 549 N HN 0.322 nan 8.380 nan 0.000 0.489 550 L N 1.170 122.406 121.223 0.021 0.000 2.410 550 L HA 0.280 4.620 4.340 -0.000 0.000 0.273 550 L C -0.052 176.953 176.870 0.224 0.000 1.144 550 L CA 0.228 55.075 54.840 0.012 0.000 0.863 550 L CB 0.054 41.953 42.059 -0.267 0.000 1.140 550 L HN 0.745 nan 8.230 nan 0.000 0.463 551 L N 5.296 126.610 121.223 0.152 0.000 2.728 551 L HA 0.541 4.880 4.340 -0.000 0.000 0.238 551 L C 0.815 177.783 176.870 0.163 0.000 1.143 551 L CA 0.174 55.099 54.840 0.142 0.000 0.937 551 L CB -0.750 41.304 42.059 -0.007 0.000 1.225 551 L HN 0.904 nan 8.230 nan 0.000 0.507 552 G N 0.406 109.386 108.800 0.300 0.000 2.381 552 G HA2 0.354 4.314 3.960 -0.000 0.000 0.672 552 G HA3 0.354 4.314 3.960 -0.000 0.000 0.672 552 G C -1.621 173.399 174.900 0.200 0.000 1.324 552 G CA -0.352 44.951 45.100 0.338 0.000 0.975 552 G HN 0.311 nan 8.290 nan 0.000 0.593 553 A N -1.474 121.501 122.820 0.258 0.000 2.589 553 A HA 0.683 5.003 4.320 -0.000 0.000 0.296 553 A C -0.474 177.258 177.584 0.245 0.000 1.062 553 A CA 0.108 52.274 52.037 0.215 0.000 0.686 553 A CB 1.153 20.223 19.000 0.117 0.000 1.282 553 A HN 2.059 nan 8.150 nan 0.000 0.404 554 C N 2.440 121.886 119.300 0.243 0.000 2.200 554 C HA 0.546 5.006 4.460 -0.000 0.000 0.328 554 C C 1.602 176.616 174.990 0.039 0.000 1.148 554 C CA 0.334 59.443 59.018 0.151 0.000 1.624 554 C CB -0.957 26.878 27.740 0.159 0.000 2.167 554 C HN 0.913 nan 8.230 nan 0.000 0.484 555 T N -1.324 113.251 114.554 0.035 0.000 3.040 555 T HA 0.165 4.515 4.350 -0.000 0.000 0.266 555 T C 0.172 174.862 174.700 -0.017 0.000 1.005 555 T CA 0.092 62.193 62.100 0.002 0.000 0.906 555 T CB 0.151 69.034 68.868 0.024 0.000 1.082 555 T HN 0.587 nan 8.240 nan 0.000 0.531 556 Q N 1.751 121.538 119.800 -0.022 0.000 2.353 556 Q HA 0.341 4.681 4.340 -0.000 0.000 0.268 556 Q C -0.884 175.088 176.000 -0.047 0.000 1.045 556 Q CA -0.348 55.439 55.803 -0.026 0.000 0.811 556 Q CB 1.535 30.267 28.738 -0.010 0.000 1.305 556 Q HN 0.349 nan 8.270 nan 0.000 0.447 557 D N 1.533 121.906 120.400 -0.046 0.000 3.082 557 D HA -0.121 4.518 4.640 -0.000 0.000 0.234 557 D C 0.211 176.464 176.300 -0.079 0.000 1.159 557 D CA 1.780 55.749 54.000 -0.051 0.000 0.875 557 D CB -0.818 39.958 40.800 -0.040 0.000 0.946 557 D HN 0.915 nan 8.370 nan 0.000 0.411 558 G N 0.372 109.113 108.800 -0.099 0.000 2.347 558 G HA2 0.241 4.201 3.960 -0.000 0.000 0.321 558 G HA3 0.241 4.201 3.960 -0.000 0.000 0.321 558 G C -2.840 171.935 174.900 -0.209 0.000 1.412 558 G CA -0.715 44.295 45.100 -0.150 0.000 0.990 558 G HN 0.136 nan 8.290 nan 0.000 0.637 559 P HA 0.335 nan 4.420 nan 0.000 0.267 559 P C -0.115 176.967 177.300 -0.364 0.000 1.201 559 P CA -0.306 62.641 63.100 -0.255 0.000 0.775 559 P CB 0.856 32.435 31.700 -0.201 0.000 0.854 560 L N 3.296 124.431 121.223 -0.147 0.000 2.367 560 L HA 0.233 4.573 4.340 -0.000 0.000 0.275 560 L C -0.990 175.939 176.870 0.099 0.000 1.129 560 L CA -0.093 54.711 54.840 -0.060 0.000 0.839 560 L CB -0.829 41.232 42.059 0.003 0.000 1.133 560 L HN 0.182 nan 8.230 nan 0.000 0.453 561 Y N 4.542 124.863 120.300 0.036 0.000 2.338 561 Y HA 0.483 5.033 4.550 -0.000 0.000 0.333 561 Y C -0.372 175.550 175.900 0.037 0.000 0.968 561 Y CA -1.314 56.811 58.100 0.042 0.000 1.123 561 Y CB 1.942 40.444 38.460 0.070 0.000 1.165 561 Y HN 0.291 nan 8.280 nan 0.000 0.452 562 V N 5.959 125.975 119.914 0.170 0.000 2.350 562 V HA 0.391 4.511 4.120 -0.000 0.000 0.276 562 V C 0.110 176.231 176.094 0.046 0.000 1.028 562 V CA -0.690 61.655 62.300 0.075 0.000 0.860 562 V CB 1.020 32.859 31.823 0.027 0.000 0.990 562 V HN 0.532 nan 8.190 nan 0.000 0.453 563 I N 6.563 127.154 120.570 0.036 0.000 2.297 563 I HA 0.486 4.655 4.170 -0.000 0.000 0.291 563 I C 0.027 176.138 176.117 -0.009 0.000 1.033 563 I CA -0.462 60.831 61.300 -0.012 0.000 1.253 563 I CB 1.304 39.258 38.000 -0.076 0.000 1.396 563 I HN 0.530 nan 8.210 nan 0.000 0.476 564 V N 2.127 122.042 119.914 0.003 0.000 3.046 564 V HA 0.510 4.630 4.120 -0.000 0.000 0.316 564 V C -0.037 176.084 176.094 0.044 0.000 1.104 564 V CA -0.999 61.316 62.300 0.025 0.000 1.006 564 V CB 1.804 33.650 31.823 0.038 0.000 1.058 564 V HN 0.831 nan 8.190 nan 0.000 0.440 565 E N 1.363 121.595 120.200 0.053 0.000 2.452 565 E HA -0.000 4.349 4.350 -0.000 0.000 0.261 565 E C -1.422 175.236 176.600 0.097 0.000 0.987 565 E CA -0.271 56.168 56.400 0.065 0.000 0.926 565 E CB 0.443 30.170 29.700 0.045 0.000 0.934 565 E HN 0.809 nan 8.360 nan 0.000 0.452 566 Y N 3.673 123.966 120.300 -0.012 0.000 2.350 566 Y HA 0.430 4.980 4.550 -0.000 0.000 0.340 566 Y C -0.752 175.143 175.900 -0.008 0.000 1.006 566 Y CA -0.795 57.298 58.100 -0.012 0.000 1.166 566 Y CB 0.872 39.322 38.460 -0.017 0.000 1.168 566 Y HN 0.529 nan 8.280 nan 0.000 0.502 567 A N 4.640 127.073 122.820 -0.645 0.000 2.249 567 A HA 0.406 4.726 4.320 -0.000 0.000 0.314 567 A C 0.975 178.006 177.584 -0.921 0.000 1.290 567 A CA -0.005 51.680 52.037 -0.587 0.000 0.893 567 A CB 0.111 18.935 19.000 -0.293 0.000 1.165 567 A HN 1.001 nan 8.150 nan 0.000 0.530 568 S N 2.874 118.110 115.700 -0.773 0.000 2.382 568 S HA -0.138 4.331 4.470 -0.000 0.000 0.228 568 S C 1.185 175.683 174.600 -0.171 0.000 1.027 568 S CA 1.213 59.143 58.200 -0.450 0.000 0.991 568 S CB -0.216 62.923 63.200 -0.101 0.000 0.823 568 S HN 0.616 nan 8.310 nan 0.000 0.469 569 K N 2.179 122.500 120.400 -0.131 0.000 2.551 569 K HA 0.278 4.597 4.320 -0.000 0.000 0.192 569 K C 1.489 178.087 176.600 -0.004 0.000 1.027 569 K CA 0.598 56.882 56.287 -0.006 0.000 1.059 569 K CB -1.113 31.405 32.500 0.030 0.000 0.831 569 K HN 0.595 nan 8.250 nan 0.000 0.508 570 G N 2.552 111.300 108.800 -0.087 0.000 2.645 570 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.246 570 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.246 570 G C -0.331 174.532 174.900 -0.062 0.000 1.322 570 G CA -0.048 45.022 45.100 -0.050 0.000 0.898 570 G HN 0.549 nan 8.290 nan 0.000 0.573 571 N N -0.468 118.217 118.700 -0.024 0.000 2.513 571 N HA 0.462 5.202 4.740 -0.000 0.000 0.274 571 N C 1.306 176.811 175.510 -0.008 0.000 1.189 571 N CA 0.012 53.039 53.050 -0.037 0.000 0.975 571 N CB 1.190 39.663 38.487 -0.023 0.000 1.157 571 N HN 0.925 nan 8.380 nan 0.000 0.465 572 L N 1.052 122.246 121.223 -0.050 0.000 2.042 572 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 572 L C 2.498 179.420 176.870 0.088 0.000 1.076 572 L CA 1.700 56.528 54.840 -0.020 0.000 0.749 572 L CB -0.734 41.284 42.059 -0.070 0.000 0.893 572 L HN 0.821 nan 8.230 nan 0.000 0.432 573 R N -0.453 120.083 120.500 0.059 0.000 2.094 573 R HA -0.236 4.104 4.340 -0.000 0.000 0.239 573 R C 2.205 178.558 176.300 0.088 0.000 1.137 573 R CA 2.325 58.474 56.100 0.081 0.000 0.943 573 R CB -0.279 30.066 30.300 0.074 0.000 0.850 573 R HN 0.524 nan 8.270 nan 0.000 0.433 574 E N -0.973 119.278 120.200 0.084 0.000 2.107 574 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 574 E C 1.716 178.369 176.600 0.088 0.000 0.982 574 E CA 1.140 57.584 56.400 0.072 0.000 0.809 574 E CB -0.245 29.491 29.700 0.060 0.000 0.756 574 E HN 0.411 nan 8.360 nan 0.000 0.459 575 Y N 1.462 121.751 120.300 -0.019 0.000 2.139 575 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 575 Y C 1.763 177.644 175.900 -0.033 0.000 1.179 575 Y CA 1.594 59.677 58.100 -0.028 0.000 1.161 575 Y CB -0.121 38.316 38.460 -0.038 0.000 0.970 575 Y HN -0.025 nan 8.280 nan 0.000 0.511 576 L N -0.108 121.193 121.223 0.130 0.000 1.988 576 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 576 L C 2.668 179.497 176.870 -0.069 0.000 1.071 576 L CA 1.698 56.539 54.840 0.003 0.000 0.744 576 L CB -0.625 41.462 42.059 0.047 0.000 0.893 576 L HN 0.147 nan 8.230 nan 0.000 0.433 577 R N 0.241 120.728 120.500 -0.022 0.000 2.133 577 R HA -0.211 4.129 4.340 -0.000 0.000 0.247 577 R C 2.332 178.598 176.300 -0.057 0.000 1.151 577 R CA 1.389 57.474 56.100 -0.027 0.000 0.971 577 R CB -0.758 29.546 30.300 0.006 0.000 0.866 577 R HN 0.401 nan 8.270 nan 0.000 0.447 578 A N 2.394 125.166 122.820 -0.081 0.000 1.908 578 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 578 A C 1.480 178.981 177.584 -0.137 0.000 1.181 578 A CA 1.345 53.319 52.037 -0.105 0.000 0.627 578 A CB -0.286 18.635 19.000 -0.131 0.000 0.818 578 A HN 0.250 nan 8.150 nan 0.000 0.445 579 R N 0.190 120.571 120.500 -0.198 0.000 4.048 579 R HA 0.336 4.676 4.340 -0.000 0.000 0.290 579 R C -0.779 175.451 176.300 -0.117 0.000 1.519 579 R CA -0.178 55.819 56.100 -0.172 0.000 1.446 579 R CB -0.501 29.657 30.300 -0.238 0.000 1.455 579 R HN 0.342 nan 8.270 nan 0.000 0.706 580 R N 1.604 122.053 120.500 -0.085 0.000 2.312 580 R HA 0.327 4.667 4.340 -0.000 0.000 0.311 580 R C -2.230 174.042 176.300 -0.048 0.000 1.004 580 R CA -1.849 54.215 56.100 -0.061 0.000 0.902 580 R CB 1.028 31.300 30.300 -0.048 0.000 1.073 580 R HN 0.112 nan 8.270 nan 0.000 0.457 581 P HA -0.078 nan 4.420 nan 0.000 0.259 581 P C -2.040 175.245 177.300 -0.026 0.000 1.155 581 P CA -0.364 62.718 63.100 -0.030 0.000 0.759 581 P CB -0.073 31.613 31.700 -0.024 0.000 0.753 596 E N 0.970 121.118 120.200 -0.086 0.000 2.259 596 E HA 0.481 4.831 4.350 -0.000 0.000 0.281 596 E C 0.437 176.985 176.600 -0.086 0.000 1.037 596 E CA 0.059 56.418 56.400 -0.067 0.000 0.854 596 E CB 0.301 29.975 29.700 -0.043 0.000 1.051 596 E HN 0.542 nan 8.360 nan 0.000 0.409 597 Q N 0.587 120.347 119.800 -0.065 0.000 2.498 597 Q HA 0.053 4.393 4.340 -0.000 0.000 0.299 597 Q C 0.112 176.078 176.000 -0.056 0.000 1.178 597 Q CA 0.362 56.127 55.803 -0.063 0.000 0.997 597 Q CB 0.273 28.989 28.738 -0.037 0.000 1.306 597 Q HN 0.613 nan 8.270 nan 0.000 0.468 598 M N 1.771 121.339 119.600 -0.054 0.000 2.209 598 M HA 0.187 4.666 4.480 -0.000 0.000 0.355 598 M C 0.185 176.483 176.300 -0.003 0.000 1.171 598 M CA -0.295 54.983 55.300 -0.037 0.000 1.069 598 M CB 1.041 33.605 32.600 -0.060 0.000 1.622 598 M HN 0.719 nan 8.290 nan 0.000 0.459 599 T N -0.954 113.609 114.554 0.016 0.000 2.816 599 T HA 0.236 4.586 4.350 -0.000 0.000 0.282 599 T C 0.959 175.714 174.700 0.092 0.000 0.993 599 T CA -0.529 61.609 62.100 0.064 0.000 0.994 599 T CB 0.872 69.780 68.868 0.066 0.000 1.025 599 T HN 0.523 nan 8.240 nan 0.000 0.529 600 F N 1.070 121.034 119.950 0.024 0.000 2.126 600 F HA 0.010 4.536 4.527 -0.000 0.000 0.299 600 F C 2.459 178.302 175.800 0.072 0.000 1.096 600 F CA 1.744 59.783 58.000 0.066 0.000 1.255 600 F CB -0.294 38.753 39.000 0.078 0.000 0.997 600 F HN 0.694 nan 8.300 nan 0.000 0.479 601 K N 0.118 120.553 120.400 0.059 0.000 2.057 601 K HA -0.196 4.123 4.320 -0.000 0.000 0.207 601 K C 1.756 178.302 176.600 -0.090 0.000 1.049 601 K CA 1.833 58.100 56.287 -0.033 0.000 0.931 601 K CB -0.337 32.195 32.500 0.054 0.000 0.714 601 K HN 0.232 nan 8.250 nan 0.000 0.440 602 D N 0.913 121.279 120.400 -0.056 0.000 2.149 602 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 602 D C 1.960 178.187 176.300 -0.121 0.000 0.990 602 D CA 0.956 54.924 54.000 -0.053 0.000 0.839 602 D CB -0.075 40.715 40.800 -0.015 0.000 0.948 602 D HN 0.256 nan 8.370 nan 0.000 0.460 603 L N 0.191 121.273 121.223 -0.235 0.000 2.056 603 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 603 L C 2.557 179.209 176.870 -0.363 0.000 1.078 603 L CA 0.527 55.106 54.840 -0.435 0.000 0.749 603 L CB -0.334 41.268 42.059 -0.761 0.000 0.901 603 L HN -0.069 nan 8.230 nan 0.000 0.433 604 V N -0.941 118.808 119.914 -0.275 0.000 2.307 604 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 604 V C 2.718 178.827 176.094 0.025 0.000 1.045 604 V CA 1.988 64.239 62.300 -0.083 0.000 1.024 604 V CB -0.303 31.413 31.823 -0.178 0.000 0.651 604 V HN 0.470 nan 8.190 nan 0.000 0.449 605 S N -1.044 114.655 115.700 -0.002 0.000 2.370 605 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 605 S C 2.155 176.831 174.600 0.125 0.000 1.033 605 S CA 2.054 60.308 58.200 0.090 0.000 1.011 605 S CB -0.715 62.510 63.200 0.042 0.000 0.852 605 S HN 0.716 nan 8.310 nan 0.000 0.457 606 C N 1.051 120.362 119.300 0.019 0.000 2.413 606 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 606 C C 2.806 177.815 174.990 0.032 0.000 1.228 606 C CA 1.948 60.959 59.018 -0.011 0.000 1.731 606 C CB -1.856 25.831 27.740 -0.089 0.000 2.042 606 C HN 0.694 nan 8.230 nan 0.000 0.468 607 T N -0.530 114.053 114.554 0.049 0.000 2.708 607 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 607 T C 1.492 176.359 174.700 0.277 0.000 1.037 607 T CA 2.021 64.211 62.100 0.150 0.000 1.146 607 T CB -0.716 68.277 68.868 0.208 0.000 0.865 607 T HN 0.758 nan 8.240 nan 0.000 0.435 608 Y N 2.100 122.482 120.300 0.136 0.000 2.114 608 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 608 Y C 2.511 178.479 175.900 0.113 0.000 1.165 608 Y CA 1.526 59.701 58.100 0.125 0.000 1.148 608 Y CB -0.564 37.940 38.460 0.073 0.000 0.972 608 Y HN 0.261 nan 8.280 nan 0.000 0.504 609 Q N 0.078 119.843 119.800 -0.057 0.000 2.030 609 Q HA -0.217 4.122 4.340 -0.000 0.000 0.204 609 Q C 2.369 178.299 176.000 -0.116 0.000 0.986 609 Q CA 2.249 57.963 55.803 -0.148 0.000 0.843 609 Q CB -0.429 28.314 28.738 0.008 0.000 0.904 609 Q HN 0.535 nan 8.270 nan 0.000 0.420 610 L N 0.258 121.489 121.223 0.014 0.000 2.079 610 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 610 L C 2.536 179.445 176.870 0.065 0.000 1.081 610 L CA 0.961 55.851 54.840 0.084 0.000 0.752 610 L CB -0.672 41.499 42.059 0.187 0.000 0.896 610 L HN 0.234 nan 8.230 nan 0.000 0.433 611 A N -0.081 122.775 122.820 0.060 0.000 1.877 611 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 611 A C 2.438 179.847 177.584 -0.291 0.000 1.186 611 A CA 1.400 53.289 52.037 -0.247 0.000 0.620 611 A CB -0.480 18.433 19.000 -0.145 0.000 0.822 611 A HN 0.277 nan 8.150 nan 0.000 0.443 612 R N -0.900 119.423 120.500 -0.295 0.000 2.105 612 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 612 R C 2.391 178.533 176.300 -0.263 0.000 1.135 612 R CA 1.223 57.180 56.100 -0.239 0.000 0.967 612 R CB -0.722 29.433 30.300 -0.240 0.000 0.861 612 R HN 0.564 nan 8.270 nan 0.000 0.442 613 G N 1.034 109.681 108.800 -0.255 0.000 2.480 613 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 613 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 613 G C 1.376 176.087 174.900 -0.317 0.000 1.200 613 G CA 0.579 45.501 45.100 -0.297 0.000 0.782 613 G HN 0.077 nan 8.290 nan 0.000 0.554 614 M N 0.681 120.019 119.600 -0.438 0.000 2.086 614 M HA -0.022 4.458 4.480 -0.000 0.000 0.261 614 M C 2.261 178.160 176.300 -0.670 0.000 1.067 614 M CA 1.343 56.184 55.300 -0.765 0.000 1.116 614 M CB -1.332 30.271 32.600 -1.663 0.000 1.348 614 M HN 0.525 nan 8.290 nan 0.000 0.407 615 E N -0.607 119.306 120.200 -0.479 0.000 2.086 615 E HA -0.291 4.059 4.350 -0.000 0.000 0.200 615 E C 2.138 178.667 176.600 -0.118 0.000 1.012 615 E CA 1.858 58.162 56.400 -0.160 0.000 0.812 615 E CB -0.398 29.266 29.700 -0.059 0.000 0.743 615 E HN 0.578 nan 8.360 nan 0.000 0.453 616 Y N 0.328 120.470 120.300 -0.263 0.000 2.114 616 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 616 Y C 2.249 178.060 175.900 -0.150 0.000 1.143 616 Y CA 1.368 59.341 58.100 -0.211 0.000 1.135 616 Y CB -0.329 37.874 38.460 -0.429 0.000 0.980 616 Y HN 0.126 nan 8.280 nan 0.000 0.499 617 L N 0.837 121.843 121.223 -0.362 0.000 2.089 617 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 617 L C 2.547 179.279 176.870 -0.230 0.000 1.079 617 L CA 2.135 56.792 54.840 -0.304 0.000 0.758 617 L CB -1.299 40.717 42.059 -0.072 0.000 0.891 617 L HN 0.442 nan 8.230 nan 0.000 0.433 618 A N -1.740 120.952 122.820 -0.215 0.000 1.968 618 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 618 A C 2.429 179.817 177.584 -0.326 0.000 1.169 618 A CA 1.431 53.295 52.037 -0.289 0.000 0.638 618 A CB -0.815 18.020 19.000 -0.275 0.000 0.812 618 A HN 0.561 nan 8.150 nan 0.000 0.446 619 S N -0.738 114.809 115.700 -0.255 0.000 2.474 619 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 619 S C 1.157 175.648 174.600 -0.182 0.000 0.997 619 S CA 1.087 59.181 58.200 -0.177 0.000 0.949 619 S CB -0.212 62.938 63.200 -0.084 0.000 0.766 619 S HN 0.516 nan 8.310 nan 0.000 0.517 620 Q N 0.959 120.600 119.800 -0.266 0.000 2.211 620 Q HA 0.274 4.613 4.340 -0.000 0.000 0.231 620 Q C -0.225 175.738 176.000 -0.061 0.000 0.865 620 Q CA -0.057 55.627 55.803 -0.199 0.000 0.997 620 Q CB 0.004 28.533 28.738 -0.348 0.000 1.101 620 Q HN 0.672 nan 8.270 nan 0.000 0.468 621 K N -0.626 119.783 120.400 0.015 0.000 2.960 621 K HA -0.212 4.107 4.320 -0.000 0.000 0.259 621 K C 0.031 176.733 176.600 0.171 0.000 1.025 621 K CA 0.739 57.117 56.287 0.152 0.000 0.756 621 K CB -2.307 30.244 32.500 0.085 0.000 1.221 621 K HN 0.373 nan 8.250 nan 0.000 0.483 622 C N 1.451 120.853 119.300 0.170 0.000 2.303 622 C HA 0.633 5.093 4.460 -0.000 0.000 0.326 622 C C 0.353 175.482 174.990 0.232 0.000 1.285 622 C CA -1.024 58.076 59.018 0.137 0.000 1.675 622 C CB -0.115 27.660 27.740 0.058 0.000 2.289 622 C HN 0.367 nan 8.230 nan 0.000 0.512 623 I N 5.173 125.828 120.570 0.142 0.000 2.354 623 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 623 I C 1.169 177.333 176.117 0.079 0.000 0.989 623 I CA -0.457 60.942 61.300 0.164 0.000 1.188 623 I CB 0.924 38.986 38.000 0.103 0.000 1.342 623 I HN 0.776 nan 8.210 nan 0.000 0.457 624 H N 6.610 125.720 119.070 0.067 0.000 2.299 624 H HA -0.024 4.532 4.556 -0.000 0.000 0.302 624 H C 1.128 176.379 175.328 -0.129 0.000 1.078 624 H CA 2.218 58.254 56.048 -0.020 0.000 1.323 624 H CB 0.394 30.138 29.762 -0.030 0.000 1.381 624 H HN 0.824 nan 8.280 nan 0.000 0.498 625 R N -1.026 119.481 120.500 0.012 0.000 3.769 625 R HA -0.184 4.156 4.340 -0.000 0.000 0.443 625 R C -0.235 176.109 176.300 0.073 0.000 0.647 625 R CA 1.492 57.466 56.100 -0.211 0.000 1.563 625 R CB -1.304 28.667 30.300 -0.549 0.000 2.174 625 R HN 0.324 nan 8.270 nan 0.000 0.403 626 D N 0.524 121.053 120.400 0.216 0.000 2.886 626 D HA 0.206 4.846 4.640 -0.000 0.000 0.355 626 D C -1.190 175.215 176.300 0.175 0.000 1.274 626 D CA -0.402 53.684 54.000 0.143 0.000 0.836 626 D CB 0.339 41.137 40.800 -0.004 0.000 1.109 626 D HN -0.022 nan 8.370 nan 0.000 0.488 627 L N 1.631 122.947 121.223 0.156 0.000 2.331 627 L HA 0.724 5.064 4.340 -0.000 0.000 0.278 627 L C -0.266 176.581 176.870 -0.038 0.000 1.106 627 L CA 0.079 54.902 54.840 -0.029 0.000 0.824 627 L CB 0.831 42.965 42.059 0.125 0.000 1.142 627 L HN 0.334 nan 8.230 nan 0.000 0.443 628 A N 3.358 126.093 122.820 -0.141 0.000 2.569 628 A HA 0.616 4.936 4.320 -0.000 0.000 0.292 628 A C 0.429 177.961 177.584 -0.087 0.000 1.032 628 A CA -0.109 51.814 52.037 -0.190 0.000 0.669 628 A CB -0.088 18.406 19.000 -0.843 0.000 1.290 628 A HN 0.955 nan 8.150 nan 0.000 0.422 629 A N 1.067 123.920 122.820 0.054 0.000 1.927 629 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 629 A C 1.983 179.553 177.584 -0.025 0.000 1.185 629 A CA 2.411 54.471 52.037 0.039 0.000 0.639 629 A CB -0.728 18.347 19.000 0.125 0.000 0.820 629 A HN 1.310 nan 8.150 nan 0.000 0.451 630 R N -0.240 120.225 120.500 -0.057 0.000 2.152 630 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 630 R C 0.952 177.197 176.300 -0.093 0.000 1.117 630 R CA 1.759 57.816 56.100 -0.072 0.000 0.981 630 R CB -0.758 29.477 30.300 -0.108 0.000 0.870 630 R HN 0.643 nan 8.270 nan 0.000 0.451 631 N N 0.576 119.199 118.700 -0.128 0.000 2.313 631 N HA 0.102 4.842 4.740 -0.000 0.000 0.207 631 N C -1.112 174.321 175.510 -0.128 0.000 1.141 631 N CA -0.343 52.633 53.050 -0.124 0.000 0.830 631 N CB 0.961 39.367 38.487 -0.135 0.000 1.008 631 N HN -0.048 nan 8.380 nan 0.000 0.481 632 V N 1.853 121.703 119.914 -0.108 0.000 2.495 632 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 632 V C -0.054 175.978 176.094 -0.103 0.000 1.031 632 V CA -0.744 61.490 62.300 -0.108 0.000 0.871 632 V CB 2.056 33.814 31.823 -0.108 0.000 0.988 632 V HN 0.096 nan 8.190 nan 0.000 0.432 633 L N 4.347 125.509 121.223 -0.101 0.000 2.352 633 L HA 0.767 5.107 4.340 -0.000 0.000 0.269 633 L C -0.376 176.391 176.870 -0.172 0.000 1.034 633 L CA -0.923 53.844 54.840 -0.122 0.000 0.806 633 L CB 2.001 44.002 42.059 -0.097 0.000 1.244 633 L HN 0.503 nan 8.230 nan 0.000 0.447 634 V N 0.655 120.433 119.914 -0.227 0.000 2.525 634 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 634 V C 0.193 176.149 176.094 -0.229 0.000 1.034 634 V CA -0.233 61.893 62.300 -0.290 0.000 0.863 634 V CB 1.816 33.288 31.823 -0.585 0.000 0.999 634 V HN 0.931 nan 8.190 nan 0.000 0.423 635 T N 2.740 117.189 114.554 -0.176 0.000 2.667 635 T HA 0.401 4.751 4.350 -0.000 0.000 0.305 635 T C 1.406 176.044 174.700 -0.102 0.000 1.022 635 T CA 0.889 62.904 62.100 -0.143 0.000 0.995 635 T CB 0.680 69.490 68.868 -0.096 0.000 1.026 635 T HN 1.320 nan 8.240 nan 0.000 0.527 636 E N 0.358 120.516 120.200 -0.070 0.000 2.085 636 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 636 E C 1.732 178.326 176.600 -0.009 0.000 0.994 636 E CA 1.935 58.320 56.400 -0.024 0.000 0.801 636 E CB -1.360 28.337 29.700 -0.004 0.000 0.743 636 E HN 0.878 nan 8.360 nan 0.000 0.453 637 N N 0.630 119.319 118.700 -0.018 0.000 2.362 637 N HA 0.025 4.765 4.740 -0.000 0.000 0.204 637 N C -0.509 174.992 175.510 -0.015 0.000 1.166 637 N CA 0.251 53.296 53.050 -0.008 0.000 0.831 637 N CB 0.294 38.776 38.487 -0.008 0.000 1.008 637 N HN 0.276 nan 8.380 nan 0.000 0.472 638 N N 0.128 118.806 118.700 -0.036 0.000 2.758 638 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 638 N C -1.064 174.395 175.510 -0.084 0.000 1.076 638 N CA 0.427 53.434 53.050 -0.072 0.000 0.696 638 N CB -1.398 37.090 38.487 0.002 0.000 0.979 638 N HN 0.019 nan 8.380 nan 0.000 0.550 639 V N 1.197 121.060 119.914 -0.084 0.000 2.509 639 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 639 V C 0.935 176.973 176.094 -0.094 0.000 1.047 639 V CA -0.460 61.803 62.300 -0.062 0.000 0.952 639 V CB 1.671 33.469 31.823 -0.042 0.000 0.988 639 V HN 0.113 nan 8.190 nan 0.000 0.469 640 M N 5.325 124.881 119.600 -0.073 0.000 2.146 640 M HA 0.474 4.954 4.480 -0.000 0.000 0.357 640 M C -0.151 176.122 176.300 -0.046 0.000 1.261 640 M CA 0.161 55.409 55.300 -0.087 0.000 1.106 640 M CB 0.419 32.975 32.600 -0.073 0.000 1.612 640 M HN 0.533 nan 8.290 nan 0.000 0.470 641 R N 3.035 123.503 120.500 -0.054 0.000 2.409 641 R HA 0.590 4.930 4.340 -0.000 0.000 0.313 641 R C -0.683 175.610 176.300 -0.012 0.000 0.953 641 R CA -0.661 55.436 56.100 -0.005 0.000 0.849 641 R CB 1.784 32.087 30.300 0.004 0.000 1.171 641 R HN 0.650 nan 8.270 nan 0.000 0.458 642 I N 3.012 123.585 120.570 0.004 0.000 2.587 642 I HA 0.115 4.285 4.170 -0.000 0.000 0.284 642 I C 0.647 176.742 176.117 -0.037 0.000 1.134 642 I CA 0.485 61.737 61.300 -0.079 0.000 1.410 642 I CB 0.867 38.795 38.000 -0.120 0.000 1.392 642 I HN 0.675 nan 8.210 nan 0.000 0.545 643 A N 4.453 127.194 122.820 -0.131 0.000 2.578 643 A HA 0.530 4.850 4.320 -0.000 0.000 0.255 643 A C -0.137 177.310 177.584 -0.228 0.000 1.251 643 A CA -0.437 51.559 52.037 -0.069 0.000 0.882 643 A CB 0.784 19.791 19.000 0.012 0.000 1.416 643 A HN 0.706 nan 8.150 nan 0.000 0.462 644 D N -1.536 118.818 120.400 -0.076 0.000 3.133 644 D HA -0.134 4.506 4.640 -0.000 0.000 0.239 644 D C -0.692 175.441 176.300 -0.279 0.000 1.136 644 D CA 0.553 54.497 54.000 -0.093 0.000 0.898 644 D CB -0.965 39.788 40.800 -0.079 0.000 0.959 644 D HN 0.411 nan 8.370 nan 0.000 0.415 645 F N -0.367 119.513 119.950 -0.115 0.000 2.692 645 F HA 0.262 4.788 4.527 -0.001 0.000 0.303 645 F C 2.408 178.078 175.800 -0.217 0.000 1.114 645 F CA 0.292 58.145 58.000 -0.247 0.000 1.361 645 F CB 0.386 39.290 39.000 -0.160 0.000 1.063 645 F HN 0.316 nan 8.300 nan 0.000 0.550 646 G N 0.212 108.988 108.800 -0.041 0.000 2.499 646 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.221 646 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.221 646 G C 1.388 176.236 174.900 -0.088 0.000 1.109 646 G CA 0.830 45.900 45.100 -0.051 0.000 0.749 646 G HN 0.444 nan 8.290 nan 0.000 0.568 647 L N -0.017 121.113 121.223 -0.155 0.000 2.858 647 L HA 0.425 4.765 4.340 -0.000 0.000 0.251 647 L C 1.362 178.107 176.870 -0.207 0.000 1.149 647 L CA -0.471 54.270 54.840 -0.165 0.000 0.955 647 L CB 0.484 42.442 42.059 -0.167 0.000 1.289 647 L HN 0.159 nan 8.230 nan 0.000 0.542 648 A N 1.077 123.769 122.820 -0.213 0.000 2.477 648 A HA 0.532 4.851 4.320 -0.000 0.000 0.246 648 A C 0.053 177.584 177.584 -0.089 0.000 1.078 648 A CA 0.117 52.059 52.037 -0.160 0.000 0.770 648 A CB 0.252 19.245 19.000 -0.010 0.000 1.011 648 A HN 0.167 nan 8.150 nan 0.000 0.494 649 R N 0.957 121.406 120.500 -0.085 0.000 2.888 649 R HA 0.364 4.704 4.340 -0.000 0.000 0.266 649 R C -1.092 175.195 176.300 -0.022 0.000 1.020 649 R CA -0.813 55.252 56.100 -0.058 0.000 0.963 649 R CB 1.285 31.542 30.300 -0.072 0.000 1.197 649 R HN 0.930 nan 8.270 nan 0.000 0.481 650 D N 0.050 120.440 120.400 -0.015 0.000 2.339 650 D HA 0.020 4.660 4.640 -0.000 0.000 0.245 650 D C 1.315 177.620 176.300 0.009 0.000 1.115 650 D CA -0.381 53.620 54.000 0.002 0.000 0.917 650 D CB 0.767 41.564 40.800 -0.006 0.000 1.192 650 D HN 0.372 nan 8.370 nan 0.000 0.428 651 I N 2.614 123.200 120.570 0.027 0.000 2.300 651 I HA -0.253 3.917 4.170 -0.000 0.000 0.252 651 I C 1.111 177.232 176.117 0.008 0.000 1.119 651 I CA 1.533 62.843 61.300 0.017 0.000 1.384 651 I CB -0.366 37.663 38.000 0.048 0.000 1.062 651 I HN 0.447 nan 8.210 nan 0.000 0.426 652 N N 0.000 118.693 118.700 -0.013 0.000 2.280 652 N HA 0.010 4.750 4.740 -0.000 0.000 0.192 652 N C 0.592 176.075 175.510 -0.045 0.000 1.109 652 N CA 0.251 53.270 53.050 -0.051 0.000 0.855 652 N CB -0.509 37.945 38.487 -0.055 0.000 0.974 652 N HN 0.510 nan 8.380 nan 0.000 0.482 653 N N 1.125 119.814 118.700 -0.018 0.000 2.994 653 N HA 0.112 4.852 4.740 -0.000 0.000 0.306 653 N C -1.077 174.435 175.510 0.003 0.000 1.348 653 N CA -0.006 53.035 53.050 -0.016 0.000 1.109 653 N CB 0.144 38.619 38.487 -0.020 0.000 1.415 653 N HN -0.079 nan 8.380 nan 0.000 0.529 654 I N 1.003 121.591 120.570 0.030 0.000 2.569 654 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 654 I C -0.884 175.301 176.117 0.112 0.000 1.088 654 I CA -0.651 60.704 61.300 0.092 0.000 1.047 654 I CB 2.069 40.190 38.000 0.201 0.000 1.237 654 I HN 0.061 nan 8.210 nan 0.000 0.421 655 D N 6.158 126.611 120.400 0.088 0.000 2.483 655 D HA 0.126 4.766 4.640 -0.000 0.000 0.220 655 D C -0.264 176.104 176.300 0.113 0.000 1.173 655 D CA -0.132 53.911 54.000 0.073 0.000 0.964 655 D CB 0.070 40.898 40.800 0.046 0.000 1.046 655 D HN 0.108 nan 8.370 nan 0.000 0.517 656 Y N 1.385 121.557 120.300 -0.212 0.000 2.805 656 Y HA -0.127 4.423 4.550 -0.000 0.000 0.331 656 Y C 1.192 176.853 175.900 -0.397 0.000 1.241 656 Y CA 0.305 58.126 58.100 -0.465 0.000 1.546 656 Y CB -0.350 37.607 38.460 -0.839 0.000 1.248 656 Y HN 0.439 nan 8.280 nan 0.000 0.559 657 Y N -0.879 119.486 120.300 0.108 0.000 4.866 657 Y HA -0.331 4.218 4.550 -0.000 0.000 0.282 657 Y C 1.133 177.062 175.900 0.050 0.000 0.899 657 Y CA 0.160 58.300 58.100 0.068 0.000 1.720 657 Y CB -1.592 36.920 38.460 0.086 0.000 1.107 657 Y HN 0.506 nan 8.280 nan 0.000 0.460 658 K N 2.236 122.738 120.400 0.170 0.000 2.276 658 K HA 0.672 4.991 4.320 -0.000 0.000 0.283 658 K C 0.764 177.409 176.600 0.076 0.000 1.044 658 K CA 0.441 56.792 56.287 0.107 0.000 0.944 658 K CB 0.746 33.291 32.500 0.074 0.000 1.012 658 K HN 0.355 nan 8.250 nan 0.000 0.472 659 K N 0.818 121.254 120.400 0.059 0.000 2.107 659 K HA -0.204 4.116 4.320 -0.000 0.000 0.211 659 K C 2.226 178.839 176.600 0.022 0.000 1.049 659 K CA 2.867 59.176 56.287 0.037 0.000 0.927 659 K CB -1.461 31.053 32.500 0.024 0.000 0.714 659 K HN 1.105 nan 8.250 nan 0.000 0.452 660 T N -1.941 112.625 114.554 0.020 0.000 3.085 660 T HA 0.043 4.393 4.350 -0.000 0.000 0.263 660 T C 1.054 175.758 174.700 0.006 0.000 1.127 660 T CA 0.599 62.704 62.100 0.008 0.000 1.103 660 T CB -0.501 68.371 68.868 0.006 0.000 0.921 660 T HN 0.399 nan 8.240 nan 0.000 0.510 661 T N 3.872 118.437 114.554 0.018 0.000 2.940 661 T HA 0.122 4.471 4.350 -0.000 0.000 0.309 661 T C 0.707 175.411 174.700 0.008 0.000 1.056 661 T CA -0.165 61.945 62.100 0.017 0.000 1.137 661 T CB 0.095 68.982 68.868 0.030 0.000 0.976 661 T HN 0.422 nan 8.240 nan 0.000 0.547 662 N N 0.815 119.519 118.700 0.005 0.000 2.713 662 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 662 N C 1.166 176.669 175.510 -0.013 0.000 1.117 662 N CA 1.056 54.111 53.050 0.009 0.000 0.770 662 N CB -1.275 37.248 38.487 0.059 0.000 1.137 662 N HN 0.887 nan 8.380 nan 0.000 0.566 663 G N -0.562 108.224 108.800 -0.023 0.000 2.848 663 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.208 663 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.208 663 G C 1.319 176.200 174.900 -0.032 0.000 1.152 663 G CA 0.087 45.165 45.100 -0.037 0.000 0.789 663 G HN 0.338 nan 8.290 nan 0.000 0.531 664 R N -0.396 120.089 120.500 -0.026 0.000 2.509 664 R HA 0.289 4.629 4.340 -0.000 0.000 0.300 664 R C -0.224 176.067 176.300 -0.016 0.000 0.985 664 R CA -0.222 55.864 56.100 -0.024 0.000 1.092 664 R CB 0.369 30.651 30.300 -0.031 0.000 1.237 664 R HN 0.255 nan 8.270 nan 0.000 0.546 665 L N 2.289 123.512 121.223 0.001 0.000 2.292 665 L HA 0.387 4.726 4.340 -0.000 0.000 0.284 665 L C -2.168 174.746 176.870 0.074 0.000 1.065 665 L CA -2.248 52.613 54.840 0.035 0.000 0.806 665 L CB 0.856 42.958 42.059 0.073 0.000 1.175 665 L HN -0.333 nan 8.230 nan 0.000 0.431 666 P HA -0.028 nan 4.420 nan 0.000 0.261 666 P C 0.975 178.454 177.300 0.298 0.000 1.203 666 P CA -0.028 63.176 63.100 0.174 0.000 0.767 666 P CB 0.748 32.512 31.700 0.107 0.000 0.785 667 V N 4.681 124.732 119.914 0.229 0.000 2.392 667 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 667 V C 1.839 178.092 176.094 0.265 0.000 1.059 667 V CA 1.769 64.206 62.300 0.228 0.000 1.051 667 V CB -0.759 31.128 31.823 0.106 0.000 0.658 667 V HN 0.601 nan 8.190 nan 0.000 0.455 668 K N -1.496 119.066 120.400 0.270 0.000 2.555 668 K HA -0.093 4.227 4.320 -0.000 0.000 0.193 668 K C 1.388 177.969 176.600 -0.032 0.000 1.032 668 K CA 0.726 57.022 56.287 0.015 0.000 1.004 668 K CB -0.055 32.349 32.500 -0.160 0.000 0.804 668 K HN 0.608 nan 8.250 nan 0.000 0.496 669 W N -0.191 121.241 121.300 0.220 0.000 2.661 669 W HA 0.227 4.887 4.660 -0.000 0.000 0.288 669 W C 0.519 177.228 176.519 0.318 0.000 1.014 669 W CA -0.601 56.917 57.345 0.289 0.000 1.396 669 W CB 0.368 29.967 29.460 0.232 0.000 0.963 669 W HN -0.010 nan 8.180 nan 0.000 0.584 670 M N 1.918 121.756 119.600 0.397 0.000 2.217 670 M HA 0.464 4.943 4.480 -0.000 0.000 0.354 670 M C 0.379 176.534 176.300 -0.241 0.000 1.225 670 M CA 0.283 55.703 55.300 0.199 0.000 1.137 670 M CB 1.047 33.771 32.600 0.208 0.000 1.576 670 M HN -0.130 nan 8.290 nan 0.000 0.461 671 A N 6.627 129.187 122.820 -0.433 0.000 2.425 671 A HA 0.361 4.681 4.320 -0.000 0.000 0.249 671 A C -2.114 174.972 177.584 -0.831 0.000 1.084 671 A CA -1.374 50.006 52.037 -1.095 0.000 0.781 671 A CB -0.330 18.323 19.000 -0.578 0.000 1.019 671 A HN 0.764 nan 8.150 nan 0.000 0.490 672 P HA -0.206 nan 4.420 nan 0.000 0.216 672 P C 0.785 177.835 177.300 -0.417 0.000 1.153 672 P CA 1.844 64.462 63.100 -0.804 0.000 0.858 672 P CB 0.134 31.392 31.700 -0.736 0.000 0.789 673 E N -0.087 119.945 120.200 -0.280 0.000 2.153 673 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 673 E C 2.070 178.593 176.600 -0.129 0.000 0.988 673 E CA 1.334 57.662 56.400 -0.119 0.000 0.811 673 E CB -1.337 28.285 29.700 -0.131 0.000 0.746 673 E HN 0.174 nan 8.360 nan 0.000 0.466 674 A N 0.679 123.386 122.820 -0.189 0.000 1.917 674 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 674 A C 2.121 179.671 177.584 -0.057 0.000 1.182 674 A CA 1.566 53.552 52.037 -0.084 0.000 0.633 674 A CB -0.561 18.437 19.000 -0.003 0.000 0.819 674 A HN 0.247 nan 8.150 nan 0.000 0.448 675 L N -2.028 119.124 121.223 -0.118 0.000 2.121 675 L HA 0.210 4.550 4.340 -0.000 0.000 0.200 675 L C 2.370 179.253 176.870 0.023 0.000 1.077 675 L CA 1.339 56.090 54.840 -0.148 0.000 0.766 675 L CB -0.680 41.116 42.059 -0.437 0.000 0.931 675 L HN 0.480 nan 8.230 nan 0.000 0.452 676 F N 0.137 120.104 119.950 0.028 0.000 2.091 676 F HA -0.271 4.255 4.527 -0.000 0.000 0.299 676 F C 1.670 177.474 175.800 0.006 0.000 1.103 676 F CA 0.960 58.971 58.000 0.017 0.000 1.228 676 F CB -0.193 38.828 39.000 0.034 0.000 0.984 676 F HN 0.224 nan 8.300 nan 0.000 0.477 677 D N -0.909 119.609 120.400 0.196 0.000 2.369 677 D HA 0.034 4.674 4.640 -0.000 0.000 0.211 677 D C 0.112 176.495 176.300 0.139 0.000 1.077 677 D CA 0.172 54.258 54.000 0.142 0.000 0.842 677 D CB 0.043 40.909 40.800 0.110 0.000 0.947 677 D HN -0.054 nan 8.370 nan 0.000 0.509 678 R N 0.158 120.698 120.500 0.067 0.000 3.205 678 R HA -0.119 4.221 4.340 -0.000 0.000 0.249 678 R C -0.236 176.000 176.300 -0.106 0.000 0.937 678 R CA 0.376 56.495 56.100 0.032 0.000 0.641 678 R CB -2.785 27.580 30.300 0.108 0.000 1.114 678 R HN 0.293 nan 8.270 nan 0.000 0.451 679 V N -3.444 116.332 119.914 -0.230 0.000 3.202 679 V HA 0.881 5.001 4.120 -0.000 0.000 0.306 679 V C -1.099 174.835 176.094 -0.266 0.000 1.283 679 V CA -1.150 60.792 62.300 -0.596 0.000 1.065 679 V CB 3.320 34.596 31.823 -0.911 0.000 1.079 679 V HN 0.233 nan 8.190 nan 0.000 0.448 680 Y N 0.277 120.368 120.300 -0.349 0.000 2.376 680 Y HA 0.652 5.202 4.550 -0.000 0.000 0.321 680 Y C -0.238 175.614 175.900 -0.080 0.000 1.189 680 Y CA 0.549 58.568 58.100 -0.135 0.000 1.069 680 Y CB 1.951 40.374 38.460 -0.062 0.000 1.292 680 Y HN 1.325 nan 8.280 nan 0.000 0.430 681 T N -0.557 113.887 114.554 -0.185 0.000 2.626 681 T HA 0.315 4.665 4.350 -0.000 0.000 0.279 681 T C 0.367 175.027 174.700 -0.066 0.000 0.983 681 T CA -0.601 61.451 62.100 -0.081 0.000 1.059 681 T CB 1.267 70.104 68.868 -0.053 0.000 1.396 681 T HN 0.687 nan 8.240 nan 0.000 0.519 682 H N 0.125 119.288 119.070 0.156 0.000 2.428 682 H HA 0.062 4.618 4.556 -0.000 0.000 0.296 682 H C 2.085 177.471 175.328 0.096 0.000 1.062 682 H CA 1.198 57.375 56.048 0.216 0.000 1.350 682 H CB 0.053 29.933 29.762 0.196 0.000 1.403 682 H HN 0.465 nan 8.280 nan 0.000 0.533 683 Q N 0.451 120.305 119.800 0.089 0.000 2.364 683 Q HA -0.017 4.323 4.340 -0.000 0.000 0.207 683 Q C 2.159 178.166 176.000 0.011 0.000 0.970 683 Q CA 0.409 56.211 55.803 -0.002 0.000 0.888 683 Q CB 0.015 28.751 28.738 -0.003 0.000 0.951 683 Q HN 0.331 nan 8.270 nan 0.000 0.469 684 S N 1.026 116.661 115.700 -0.109 0.000 2.414 684 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 684 S C 1.249 175.889 174.600 0.066 0.000 1.022 684 S CA 0.710 58.734 58.200 -0.294 0.000 0.958 684 S CB 0.061 62.519 63.200 -1.236 0.000 0.797 684 S HN 0.295 nan 8.310 nan 0.000 0.493 685 D N 1.389 121.959 120.400 0.285 0.000 2.149 685 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 685 D C 2.227 178.891 176.300 0.608 0.000 0.972 685 D CA 1.036 55.392 54.000 0.593 0.000 0.835 685 D CB -0.379 40.881 40.800 0.766 0.000 0.966 685 D HN 0.380 nan 8.370 nan 0.000 0.476 686 V N -0.992 119.059 119.914 0.229 0.000 2.407 686 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 686 V C 2.185 178.469 176.094 0.316 0.000 1.055 686 V CA 1.162 63.464 62.300 0.003 0.000 1.049 686 V CB -0.935 30.616 31.823 -0.452 0.000 0.662 686 V HN 0.269 nan 8.190 nan 0.000 0.455 687 W N 1.721 123.128 121.300 0.178 0.000 2.333 687 W HA -0.200 4.460 4.660 -0.000 0.000 0.316 687 W C 2.515 179.278 176.519 0.407 0.000 1.215 687 W CA 2.726 60.242 57.345 0.286 0.000 1.278 687 W CB -0.889 28.686 29.460 0.192 0.000 1.154 687 W HN 0.417 nan 8.180 nan 0.000 0.486 688 S N 0.886 117.050 115.700 0.773 0.000 2.365 688 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 688 S C 1.615 176.566 174.600 0.585 0.000 1.039 688 S CA 1.835 60.454 58.200 0.699 0.000 1.033 688 S CB -1.236 62.333 63.200 0.613 0.000 0.887 688 S HN 0.326 nan 8.310 nan 0.000 0.447 689 F N 2.435 122.636 119.950 0.417 0.000 2.154 689 F HA -0.149 4.378 4.527 -0.000 0.000 0.301 689 F C 2.249 178.204 175.800 0.259 0.000 1.087 689 F CA 1.332 59.538 58.000 0.343 0.000 1.274 689 F CB -0.941 38.323 39.000 0.440 0.000 1.009 689 F HN 0.232 nan 8.300 nan 0.000 0.485 690 G N -0.381 108.587 108.800 0.280 0.000 2.418 690 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 690 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 690 G C 1.714 176.806 174.900 0.320 0.000 1.158 690 G CA 1.206 46.323 45.100 0.028 0.000 0.771 690 G HN 0.341 nan 8.290 nan 0.000 0.545 691 V N 0.738 120.952 119.914 0.500 0.000 2.515 691 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 691 V C 2.638 178.928 176.094 0.327 0.000 1.058 691 V CA 1.451 63.941 62.300 0.317 0.000 1.064 691 V CB -0.392 31.423 31.823 -0.014 0.000 0.675 691 V HN 0.351 nan 8.190 nan 0.000 0.461 692 L N -0.437 120.955 121.223 0.281 0.000 2.017 692 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 692 L C 2.304 179.207 176.870 0.054 0.000 1.073 692 L CA 2.032 56.971 54.840 0.166 0.000 0.745 692 L CB -0.539 41.497 42.059 -0.038 0.000 0.894 692 L HN 0.204 nan 8.230 nan 0.000 0.432 693 M N -2.170 117.390 119.600 -0.066 0.000 2.108 693 M HA -0.287 4.193 4.480 -0.000 0.000 0.261 693 M C 2.178 178.652 176.300 0.290 0.000 1.066 693 M CA 2.320 57.641 55.300 0.035 0.000 1.107 693 M CB -0.500 32.089 32.600 -0.019 0.000 1.356 693 M HN 0.547 nan 8.290 nan 0.000 0.406 694 W N 1.329 122.712 121.300 0.139 0.000 2.358 694 W HA -0.196 4.464 4.660 -0.000 0.000 0.303 694 W C 1.996 178.593 176.519 0.130 0.000 1.208 694 W CA 1.771 59.223 57.345 0.179 0.000 1.274 694 W CB -0.088 29.488 29.460 0.194 0.000 1.138 694 W HN 0.221 nan 8.180 nan 0.000 0.515 695 E N 0.005 120.453 120.200 0.413 0.000 2.077 695 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 695 E C 2.120 178.737 176.600 0.029 0.000 0.989 695 E CA 1.729 58.283 56.400 0.256 0.000 0.800 695 E CB -0.518 29.380 29.700 0.330 0.000 0.746 695 E HN 0.377 nan 8.360 nan 0.000 0.452 696 I N 0.241 120.806 120.570 -0.007 0.000 2.179 696 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 696 I C 1.828 177.731 176.117 -0.356 0.000 1.088 696 I CA 1.200 62.386 61.300 -0.190 0.000 1.357 696 I CB -0.143 37.689 38.000 -0.280 0.000 1.051 696 I HN 0.029 nan 8.210 nan 0.000 0.409 697 F N 0.447 120.315 119.950 -0.136 0.000 2.748 697 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 697 F C 2.265 177.913 175.800 -0.253 0.000 1.154 697 F CA 1.037 58.939 58.000 -0.164 0.000 1.446 697 F CB -0.436 38.484 39.000 -0.134 0.000 1.112 697 F HN 0.130 nan 8.300 nan 0.000 0.584 698 T N -3.284 111.110 114.554 -0.266 0.000 3.134 698 T HA 0.245 4.595 4.350 -0.000 0.000 0.260 698 T C 0.701 175.284 174.700 -0.194 0.000 1.027 698 T CA -0.159 61.732 62.100 -0.348 0.000 0.913 698 T CB -0.615 67.812 68.868 -0.736 0.000 1.046 698 T HN 0.166 nan 8.240 nan 0.000 0.553 699 L N 0.743 121.874 121.223 -0.153 0.000 3.634 699 L HA -0.184 4.156 4.340 -0.000 0.000 0.423 699 L C 1.170 178.013 176.870 -0.046 0.000 1.253 699 L CA 0.496 55.277 54.840 -0.098 0.000 0.885 699 L CB -2.333 39.674 42.059 -0.087 0.000 1.789 699 L HN 0.731 nan 8.230 nan 0.000 0.904 700 G N -1.581 107.209 108.800 -0.016 0.000 2.131 700 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.201 700 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.201 700 G C 0.569 175.522 174.900 0.089 0.000 1.000 700 G CA -0.018 45.115 45.100 0.057 0.000 0.680 700 G HN 1.066 nan 8.290 nan 0.000 0.514 701 G N -0.243 108.585 108.800 0.046 0.000 2.716 701 G HA2 0.494 4.453 3.960 -0.000 0.000 0.251 701 G HA3 0.494 4.453 3.960 -0.000 0.000 0.251 701 G C 0.293 175.399 174.900 0.343 0.000 1.224 701 G CA 0.665 45.836 45.100 0.119 0.000 0.891 701 G HN 0.988 nan 8.290 nan 0.000 0.561 702 S N 1.576 117.506 115.700 0.383 0.000 2.433 702 S HA 0.466 4.936 4.470 -0.000 0.000 0.310 702 S C -2.407 172.319 174.600 0.211 0.000 1.097 702 S CA -0.778 57.608 58.200 0.310 0.000 1.103 702 S CB 1.882 65.210 63.200 0.214 0.000 0.992 702 S HN 0.381 nan 8.310 nan 0.000 0.469 703 P HA 0.023 nan 4.420 nan 0.000 0.266 703 P C -0.760 176.293 177.300 -0.410 0.000 1.193 703 P CA 0.049 62.746 63.100 -0.672 0.000 0.770 703 P CB -0.186 30.987 31.700 -0.879 0.000 0.836 704 Y N 0.122 120.042 120.300 -0.633 0.000 2.976 704 Y HA -0.195 4.355 4.550 -0.000 0.000 0.204 704 Y C -1.388 174.422 175.900 -0.150 0.000 1.257 704 Y CA -0.491 57.412 58.100 -0.328 0.000 0.856 704 Y CB -2.180 36.121 38.460 -0.266 0.000 1.222 704 Y HN 0.390 nan 8.280 nan 0.000 0.442 705 P HA 0.090 nan 4.420 nan 0.000 0.266 705 P C 1.206 178.545 177.300 0.065 0.000 1.195 705 P CA 1.420 64.565 63.100 0.075 0.000 0.768 705 P CB 1.307 33.080 31.700 0.121 0.000 0.838 706 G N 2.577 111.411 108.800 0.056 0.000 2.196 706 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.268 706 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.268 706 G C 0.158 175.070 174.900 0.019 0.000 0.975 706 G CA 0.024 45.146 45.100 0.037 0.000 0.648 706 G HN 0.557 nan 8.290 nan 0.000 0.538 707 I N 1.710 122.294 120.570 0.024 0.000 2.339 707 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 707 I C -2.085 174.026 176.117 -0.009 0.000 0.994 707 I CA -2.323 58.973 61.300 -0.007 0.000 1.191 707 I CB 1.847 39.836 38.000 -0.017 0.000 1.343 707 I HN -0.156 nan 8.210 nan 0.000 0.458 708 P HA -0.039 nan 4.420 nan 0.000 0.269 708 P C 1.046 178.334 177.300 -0.020 0.000 1.209 708 P CA -0.252 62.844 63.100 -0.007 0.000 0.776 708 P CB 0.815 32.511 31.700 -0.007 0.000 0.876 709 V N 1.585 121.495 119.914 -0.006 0.000 2.515 709 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 709 V C 1.565 177.654 176.094 -0.010 0.000 1.058 709 V CA 1.750 64.045 62.300 -0.008 0.000 1.064 709 V CB -1.281 30.552 31.823 0.017 0.000 0.675 709 V HN 0.555 nan 8.190 nan 0.000 0.461 710 E N 1.094 121.287 120.200 -0.013 0.000 2.265 710 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 710 E C 1.692 178.290 176.600 -0.003 0.000 0.996 710 E CA 1.825 58.215 56.400 -0.017 0.000 0.832 710 E CB -0.319 29.372 29.700 -0.015 0.000 0.756 710 E HN 0.866 nan 8.360 nan 0.000 0.491 711 E N 0.062 120.260 120.200 -0.005 0.000 2.447 711 E HA 0.053 4.403 4.350 -0.000 0.000 0.204 711 E C 1.831 178.430 176.600 -0.000 0.000 0.977 711 E CA -0.276 56.122 56.400 -0.003 0.000 0.950 711 E CB 0.059 29.744 29.700 -0.024 0.000 0.975 711 E HN 0.014 nan 8.360 nan 0.000 0.496 712 L N 1.011 122.222 121.223 -0.019 0.000 1.963 712 L HA -0.225 4.115 4.340 -0.000 0.000 0.220 712 L C 1.895 178.757 176.870 -0.014 0.000 1.076 712 L CA 1.938 56.723 54.840 -0.091 0.000 0.772 712 L CB -0.758 41.183 42.059 -0.196 0.000 0.892 712 L HN 0.020 nan 8.230 nan 0.000 0.435 713 F N 0.467 120.340 119.950 -0.129 0.000 2.154 713 F HA -0.265 4.262 4.527 0.000 0.000 0.301 713 F C 2.638 178.489 175.800 0.084 0.000 1.087 713 F CA 2.240 60.217 58.000 -0.038 0.000 1.274 713 F CB -1.423 37.566 39.000 -0.018 0.000 1.009 713 F HN 0.241 nan 8.300 nan 0.000 0.485 714 K N 0.699 121.229 120.400 0.216 0.000 2.009 714 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 714 K C 2.040 178.685 176.600 0.073 0.000 1.049 714 K CA 1.865 58.229 56.287 0.128 0.000 0.929 714 K CB -1.497 31.045 32.500 0.070 0.000 0.714 714 K HN 0.384 nan 8.250 nan 0.000 0.440 715 L N 0.180 121.421 121.223 0.031 0.000 2.127 715 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 715 L C 2.800 179.715 176.870 0.075 0.000 1.089 715 L CA 0.975 55.827 54.840 0.020 0.000 0.757 715 L CB -0.452 41.569 42.059 -0.063 0.000 0.899 715 L HN 0.297 nan 8.230 nan 0.000 0.434 716 L N 0.265 121.500 121.223 0.020 0.000 2.005 716 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 716 L C 3.248 180.154 176.870 0.061 0.000 1.072 716 L CA 1.717 56.558 54.840 0.002 0.000 0.744 716 L CB -0.792 41.138 42.059 -0.215 0.000 0.895 716 L HN 0.215 nan 8.230 nan 0.000 0.433 717 K N 0.202 120.660 120.400 0.097 0.000 2.211 717 K HA -0.231 4.088 4.320 -0.000 0.000 0.204 717 K C 1.794 178.437 176.600 0.071 0.000 1.047 717 K CA 1.875 58.232 56.287 0.116 0.000 0.935 717 K CB -0.784 31.788 32.500 0.121 0.000 0.728 717 K HN 0.433 nan 8.250 nan 0.000 0.452 718 E N -1.932 118.308 120.200 0.067 0.000 2.427 718 E HA 0.132 4.482 4.350 -0.000 0.000 0.196 718 E C 1.256 177.896 176.600 0.066 0.000 1.028 718 E CA 0.665 57.098 56.400 0.055 0.000 0.864 718 E CB 0.082 29.812 29.700 0.049 0.000 0.813 718 E HN 0.694 nan 8.360 nan 0.000 0.514 719 G N 0.341 109.190 108.800 0.081 0.000 2.231 719 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.206 719 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.206 719 G C 0.058 175.010 174.900 0.087 0.000 0.996 719 G CA 0.090 45.234 45.100 0.073 0.000 0.645 719 G HN 0.458 nan 8.290 nan 0.000 0.498 720 H N 1.817 120.897 119.070 0.016 0.000 3.016 720 H HA 0.608 5.164 4.556 -0.000 0.000 0.345 720 H C 0.573 175.905 175.328 0.006 0.000 1.066 720 H CA 0.771 56.828 56.048 0.014 0.000 1.390 720 H CB 0.418 30.183 29.762 0.005 0.000 1.344 720 H HN 0.303 nan 8.280 nan 0.000 0.605 721 R N 4.018 124.086 120.500 -0.719 0.000 2.643 721 R HA 0.191 4.531 4.340 -0.000 0.000 0.269 721 R C -0.370 175.513 176.300 -0.694 0.000 1.037 721 R CA -0.888 54.853 56.100 -0.598 0.000 0.894 721 R CB 1.360 31.571 30.300 -0.148 0.000 1.238 721 R HN 0.745 nan 8.270 nan 0.000 0.459 722 M N 1.244 120.382 119.600 -0.769 0.000 2.228 722 M HA 0.034 4.514 4.480 -0.000 0.000 0.303 722 M C 0.116 176.459 176.300 0.072 0.000 1.099 722 M CA 0.723 55.719 55.300 -0.507 0.000 1.171 722 M CB 0.235 32.196 32.600 -1.064 0.000 1.412 722 M HN 0.271 nan 8.290 nan 0.000 0.447 723 D N 1.053 121.547 120.400 0.158 0.000 2.340 723 D HA 0.170 4.809 4.640 -0.000 0.000 0.251 723 D C -0.337 175.922 176.300 -0.067 0.000 1.080 723 D CA -0.398 53.654 54.000 0.087 0.000 0.971 723 D CB 0.708 41.533 40.800 0.042 0.000 1.137 723 D HN 0.352 nan 8.370 nan 0.000 0.475 724 K N 1.416 121.340 120.400 -0.794 0.000 2.453 724 K HA 0.084 4.404 4.320 -0.000 0.000 0.280 724 K C -2.324 174.071 176.600 -0.342 0.000 1.045 724 K CA -0.834 54.821 56.287 -1.054 0.000 1.059 724 K CB 0.115 31.978 32.500 -1.061 0.000 0.901 724 K HN 0.039 nan 8.250 nan 0.000 0.475 725 P HA -0.029 nan 4.420 nan 0.000 0.269 725 P C -1.238 175.965 177.300 -0.161 0.000 1.215 725 P CA -0.169 62.781 63.100 -0.251 0.000 0.780 725 P CB 0.888 32.364 31.700 -0.373 0.000 0.898 726 A N 1.750 124.494 122.820 -0.126 0.000 2.425 726 A HA 0.436 4.756 4.320 -0.000 0.000 0.249 726 A C 1.100 178.665 177.584 -0.033 0.000 1.084 726 A CA 0.551 52.541 52.037 -0.077 0.000 0.781 726 A CB -1.569 17.395 19.000 -0.062 0.000 1.019 726 A HN 0.912 nan 8.150 nan 0.000 0.490 727 N N -0.680 118.011 118.700 -0.016 0.000 2.816 727 N HA -0.033 4.707 4.740 -0.000 0.000 0.247 727 N C 0.017 175.602 175.510 0.125 0.000 1.100 727 N CA 1.003 54.075 53.050 0.037 0.000 0.687 727 N CB -2.068 36.454 38.487 0.058 0.000 1.003 727 N HN 2.155 nan 8.380 nan 0.000 0.554 728 C N 1.538 120.862 119.300 0.040 0.000 2.608 728 C HA 0.849 5.309 4.460 -0.000 0.000 0.325 728 C C 0.879 175.842 174.990 -0.044 0.000 1.147 728 C CA 0.400 59.430 59.018 0.019 0.000 1.359 728 C CB 0.754 28.432 27.740 -0.104 0.000 1.912 728 C HN 1.301 nan 8.230 nan 0.000 0.466 729 T N 2.951 117.491 114.554 -0.023 0.000 2.900 729 T HA 0.161 4.510 4.350 -0.000 0.000 0.307 729 T C 1.105 175.794 174.700 -0.019 0.000 1.065 729 T CA -0.085 61.988 62.100 -0.046 0.000 1.105 729 T CB 0.576 69.427 68.868 -0.028 0.000 0.979 729 T HN 0.758 nan 8.240 nan 0.000 0.544 730 N N 0.583 119.281 118.700 -0.002 0.000 2.381 730 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 730 N C 1.706 177.235 175.510 0.032 0.000 1.025 730 N CA 1.047 54.127 53.050 0.051 0.000 0.888 730 N CB -0.193 38.316 38.487 0.036 0.000 0.965 730 N HN 0.903 nan 8.380 nan 0.000 0.438 731 E N 0.972 121.171 120.200 -0.002 0.000 2.047 731 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 731 E C 1.929 178.498 176.600 -0.052 0.000 0.987 731 E CA 0.598 56.986 56.400 -0.019 0.000 0.799 731 E CB 0.006 29.706 29.700 -0.001 0.000 0.752 731 E HN 0.241 nan 8.360 nan 0.000 0.449 732 L N 0.089 121.268 121.223 -0.074 0.000 2.217 732 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 732 L C 2.421 179.190 176.870 -0.167 0.000 1.107 732 L CA 0.769 55.506 54.840 -0.172 0.000 0.783 732 L CB -0.361 41.465 42.059 -0.390 0.000 0.919 732 L HN 0.295 nan 8.230 nan 0.000 0.442 733 Y N -0.041 120.130 120.300 -0.215 0.000 2.263 733 Y HA -0.177 4.373 4.550 -0.000 0.000 0.292 733 Y C 2.521 178.308 175.900 -0.190 0.000 1.130 733 Y CA 1.205 59.193 58.100 -0.185 0.000 1.179 733 Y CB -0.008 38.385 38.460 -0.112 0.000 0.998 733 Y HN 0.036 nan 8.280 nan 0.000 0.532 734 M N -0.347 119.082 119.600 -0.284 0.000 2.358 734 M HA -0.223 4.257 4.480 -0.000 0.000 0.264 734 M C 2.254 178.354 176.300 -0.334 0.000 1.064 734 M CA 1.437 56.539 55.300 -0.330 0.000 1.093 734 M CB -1.026 31.482 32.600 -0.154 0.000 1.401 734 M HN 0.512 nan 8.290 nan 0.000 0.440 735 M N -0.581 118.851 119.600 -0.280 0.000 2.156 735 M HA -0.179 4.300 4.480 -0.000 0.000 0.264 735 M C 2.046 178.105 176.300 -0.401 0.000 1.067 735 M CA 1.364 56.517 55.300 -0.244 0.000 1.131 735 M CB 0.026 32.543 32.600 -0.138 0.000 1.368 735 M HN 0.147 nan 8.290 nan 0.000 0.416 736 M N -0.389 118.879 119.600 -0.552 0.000 2.086 736 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 736 M C 2.008 177.434 176.300 -1.457 0.000 1.067 736 M CA 1.402 56.117 55.300 -0.976 0.000 1.116 736 M CB -0.580 31.488 32.600 -0.886 0.000 1.348 736 M HN 0.150 nan 8.290 nan 0.000 0.407 737 R N 0.735 120.585 120.500 -1.084 0.000 2.159 737 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 737 R C 1.492 177.492 176.300 -0.499 0.000 1.131 737 R CA 1.213 56.872 56.100 -0.735 0.000 0.982 737 R CB -1.079 28.859 30.300 -0.603 0.000 0.868 737 R HN 0.466 nan 8.270 nan 0.000 0.453 738 D N -0.055 120.092 120.400 -0.421 0.000 2.117 738 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 738 D C 1.895 178.090 176.300 -0.175 0.000 0.982 738 D CA 0.892 54.785 54.000 -0.178 0.000 0.828 738 D CB -0.294 40.425 40.800 -0.135 0.000 0.967 738 D HN 0.156 nan 8.370 nan 0.000 0.464 739 C N 0.423 119.488 119.300 -0.392 0.000 2.422 739 C HA -0.126 4.334 4.460 -0.000 0.000 0.279 739 C C 1.494 176.301 174.990 -0.306 0.000 1.305 739 C CA -0.096 58.723 59.018 -0.332 0.000 1.757 739 C CB -0.998 26.481 27.740 -0.435 0.000 1.962 739 C HN 0.423 nan 8.230 nan 0.000 0.499 740 W N 0.865 121.837 121.300 -0.546 0.000 3.221 740 W HA 0.296 4.956 4.660 -0.000 0.000 0.436 740 W C 0.803 177.098 176.519 -0.373 0.000 0.913 740 W CA -0.787 55.928 57.345 -1.050 0.000 2.004 740 W CB -1.699 27.073 29.460 -1.148 0.000 1.007 740 W HN 0.449 nan 8.180 nan 0.000 0.838 741 H N 0.365 119.483 119.070 0.080 0.000 2.683 741 H HA 0.233 4.789 4.556 -0.000 0.000 0.339 741 H C 1.277 176.797 175.328 0.321 0.000 1.081 741 H CA 0.845 56.981 56.048 0.147 0.000 1.432 741 H CB 1.634 31.437 29.762 0.068 0.000 1.462 741 H HN 0.139 nan 8.280 nan 0.000 0.557 742 A N 4.961 128.005 122.820 0.373 0.000 1.908 742 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 742 A C 1.016 178.757 177.584 0.262 0.000 1.181 742 A CA 0.820 53.047 52.037 0.317 0.000 0.627 742 A CB -0.200 18.925 19.000 0.208 0.000 0.818 742 A HN 0.388 nan 8.150 nan 0.000 0.445 743 V N 1.246 121.325 119.914 0.276 0.000 2.427 743 V HA 0.111 4.231 4.120 -0.000 0.000 0.268 743 V C -1.396 174.766 176.094 0.114 0.000 1.046 743 V CA -0.865 61.522 62.300 0.146 0.000 0.970 743 V CB 1.003 32.873 31.823 0.078 0.000 1.001 743 V HN 0.239 nan 8.190 nan 0.000 0.476 744 P HA -0.203 nan 4.420 nan 0.000 0.215 744 P C 1.860 179.171 177.300 0.017 0.000 1.163 744 P CA 1.989 65.124 63.100 0.058 0.000 0.894 744 P CB 0.083 31.794 31.700 0.018 0.000 0.791 745 S N -1.182 114.514 115.700 -0.007 0.000 2.442 745 S HA -0.183 4.286 4.470 -0.000 0.000 0.236 745 S C 1.803 176.349 174.600 -0.089 0.000 1.007 745 S CA 0.943 59.121 58.200 -0.036 0.000 0.965 745 S CB -1.129 62.056 63.200 -0.025 0.000 0.773 745 S HN 0.266 nan 8.310 nan 0.000 0.504 746 Q N 0.463 120.173 119.800 -0.150 0.000 2.444 746 Q HA 0.213 4.553 4.340 -0.000 0.000 0.206 746 Q C 0.181 176.020 176.000 -0.268 0.000 0.948 746 Q CA 0.046 55.649 55.803 -0.334 0.000 0.946 746 Q CB 0.211 28.503 28.738 -0.743 0.000 1.027 746 Q HN 0.530 nan 8.270 nan 0.000 0.513 747 R N 1.508 121.950 120.500 -0.096 0.000 2.457 747 R HA 0.272 4.611 4.340 -0.000 0.000 0.284 747 R C -2.250 173.989 176.300 -0.102 0.000 1.024 747 R CA -1.895 54.180 56.100 -0.043 0.000 1.025 747 R CB 0.361 30.672 30.300 0.018 0.000 1.063 747 R HN -0.006 nan 8.270 nan 0.000 0.493 748 P HA -0.029 nan 4.420 nan 0.000 0.271 748 P C -0.390 176.784 177.300 -0.211 0.000 1.244 748 P CA -0.186 62.829 63.100 -0.141 0.000 0.793 748 P CB 0.473 32.096 31.700 -0.129 0.000 0.984 749 T N -2.966 111.478 114.554 -0.184 0.000 2.927 749 T HA 0.308 4.658 4.350 -0.000 0.000 0.281 749 T C 1.050 175.590 174.700 -0.267 0.000 0.998 749 T CA -0.382 61.588 62.100 -0.218 0.000 1.019 749 T CB 0.136 68.946 68.868 -0.096 0.000 1.061 749 T HN 0.069 nan 8.240 nan 0.000 0.518 750 F N 0.493 120.372 119.950 -0.119 0.000 2.216 750 F HA 0.105 4.632 4.527 -0.000 0.000 0.300 750 F C 2.553 178.263 175.800 -0.150 0.000 1.085 750 F CA 1.186 59.067 58.000 -0.199 0.000 1.326 750 F CB -0.453 38.419 39.000 -0.214 0.000 1.027 750 F HN 0.676 nan 8.300 nan 0.000 0.497 751 K N 0.373 120.808 120.400 0.058 0.000 2.057 751 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 751 K C 1.960 178.571 176.600 0.018 0.000 1.049 751 K CA 1.670 57.977 56.287 0.034 0.000 0.931 751 K CB -0.161 32.352 32.500 0.022 0.000 0.714 751 K HN 0.330 nan 8.250 nan 0.000 0.440 752 Q N 0.553 120.345 119.800 -0.012 0.000 2.050 752 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 752 Q C 2.325 178.324 176.000 -0.002 0.000 0.980 752 Q CA 1.524 57.319 55.803 -0.014 0.000 0.840 752 Q CB -0.150 28.563 28.738 -0.042 0.000 0.898 752 Q HN 0.322 nan 8.270 nan 0.000 0.424 753 L N 0.093 121.299 121.223 -0.028 0.000 1.990 753 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 753 L C 2.420 179.331 176.870 0.068 0.000 1.072 753 L CA 1.038 55.878 54.840 -0.001 0.000 0.755 753 L CB -0.644 41.366 42.059 -0.083 0.000 0.889 753 L HN 0.119 nan 8.230 nan 0.000 0.432 754 V N -0.160 119.788 119.914 0.058 0.000 2.324 754 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 754 V C 2.363 178.581 176.094 0.207 0.000 1.060 754 V CA 2.066 64.436 62.300 0.117 0.000 1.042 754 V CB -0.516 31.336 31.823 0.047 0.000 0.650 754 V HN 0.484 nan 8.190 nan 0.000 0.450 755 E N -0.522 119.752 120.200 0.123 0.000 2.106 755 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 755 E C 2.003 178.656 176.600 0.087 0.000 0.984 755 E CA 1.226 57.688 56.400 0.103 0.000 0.806 755 E CB -0.139 29.598 29.700 0.061 0.000 0.750 755 E HN 0.633 nan 8.360 nan 0.000 0.458 756 D N 0.708 121.155 120.400 0.078 0.000 2.117 756 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 756 D C 2.129 178.481 176.300 0.086 0.000 0.982 756 D CA 0.796 54.834 54.000 0.062 0.000 0.828 756 D CB -0.000 40.826 40.800 0.043 0.000 0.967 756 D HN 0.163 nan 8.370 nan 0.000 0.464 757 L N 0.777 122.088 121.223 0.147 0.000 2.083 757 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 757 L C 2.227 179.156 176.870 0.099 0.000 1.083 757 L CA 0.929 55.882 54.840 0.188 0.000 0.752 757 L CB -0.289 41.973 42.059 0.339 0.000 0.899 757 L HN -0.062 nan 8.230 nan 0.000 0.433 758 D N 0.124 120.581 120.400 0.096 0.000 2.144 758 D HA -0.222 4.418 4.640 -0.000 0.000 0.199 758 D C 2.312 178.559 176.300 -0.087 0.000 0.984 758 D CA 1.120 55.034 54.000 -0.143 0.000 0.834 758 D CB 0.078 40.882 40.800 0.006 0.000 0.955 758 D HN 0.070 nan 8.370 nan 0.000 0.465 759 R N 0.020 120.516 120.500 -0.007 0.000 2.066 759 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 759 R C 2.449 178.753 176.300 0.007 0.000 1.131 759 R CA 0.974 57.074 56.100 -0.001 0.000 0.955 759 R CB -0.296 30.014 30.300 0.017 0.000 0.851 759 R HN 0.248 nan 8.270 nan 0.000 0.432 760 I N 1.045 121.631 120.570 0.027 0.000 2.142 760 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 760 I C 2.425 178.574 176.117 0.052 0.000 1.078 760 I CA 0.804 62.139 61.300 0.059 0.000 1.343 760 I CB -0.360 37.691 38.000 0.085 0.000 1.046 760 I HN 0.245 nan 8.210 nan 0.000 0.405 761 L N 0.595 121.816 121.223 -0.004 0.000 2.012 761 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 761 L C 2.477 179.325 176.870 -0.037 0.000 1.073 761 L CA 2.186 57.001 54.840 -0.041 0.000 0.748 761 L CB -1.008 40.957 42.059 -0.156 0.000 0.891 761 L HN 0.163 nan 8.230 nan 0.000 0.431 762 T N -0.085 114.432 114.554 -0.062 0.000 2.746 762 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 762 T C 1.928 176.624 174.700 -0.006 0.000 1.039 762 T CA 1.716 63.789 62.100 -0.045 0.000 1.142 762 T CB -0.289 68.547 68.868 -0.052 0.000 0.866 762 T HN 0.307 nan 8.240 nan 0.000 0.444 763 L N 0.690 121.919 121.223 0.010 0.000 2.275 763 L HA -0.058 4.281 4.340 -0.000 0.000 0.215 763 L C 2.750 179.645 176.870 0.043 0.000 1.119 763 L CA 0.939 55.793 54.840 0.023 0.000 0.790 763 L CB -0.930 41.145 42.059 0.027 0.000 0.919 763 L HN 0.302 nan 8.230 nan 0.000 0.443 764 T N -0.963 113.633 114.554 0.070 0.000 2.812 764 T HA -0.133 4.217 4.350 -0.000 0.000 0.264 764 T C 1.824 176.567 174.700 0.072 0.000 1.042 764 T CA 1.689 63.856 62.100 0.113 0.000 1.140 764 T CB -0.087 68.897 68.868 0.194 0.000 0.870 764 T HN 0.305 nan 8.240 nan 0.000 0.445 765 T N 2.324 116.903 114.554 0.042 0.000 3.025 765 T HA 0.025 4.375 4.350 -0.000 0.000 0.270 765 T C 0.717 175.429 174.700 0.020 0.000 1.126 765 T CA 0.682 62.798 62.100 0.026 0.000 1.105 765 T CB -0.241 68.630 68.868 0.006 0.000 0.884 765 T HN 0.528 nan 8.240 nan 0.000 0.522 766 N N 0.000 118.712 118.700 0.020 0.000 1.763 766 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 766 N CA 0.000 53.058 53.050 0.013 0.000 0.885 766 N CB 0.000 38.491 38.487 0.007 0.000 1.341 766 N HN 0.000 nan 8.380 nan 0.000 0.667