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 2qol_1_A DATA FIRST_RESID 595 DATA SEQUENCE TFVXXXXXXX XXXXVHEFAK ELDATNISID KVVGAGEFGE VCSGRLKLPS DATA SEQUENCE KKEISVAIKT LKVGYTEKQR RDFLGEASIM GQFDHPNIIR LEGVVTKSKP DATA SEQUENCE VMIVTEYMEN GSLDSFLRKH DAQFTVIQLV GMLRGIASGM KYLSDMGYVH DATA SEQUENCE RDLAARNILI NSNLVCKVSD FXXXXXXXXX XXXXXXXXXX XXXIRWTSPE DATA SEQUENCE AIAYRKFTSA SDVWSYGIVL WEVMSYGERP YWEMSNQDVI KAVDEGYRLP DATA SEQUENCE PPMDCPAALY QLMLDCWQKD RNNRPKFEQI VSILDKLIRN PGSLKIITSA DATA SEQUENCE XXXXSNLLLD 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 595 T HA 0.000 nan 4.350 nan 0.000 0.228 595 T C 0.000 174.749 174.700 0.082 0.000 1.109 595 T CA 0.000 62.141 62.100 0.068 0.000 1.349 595 T CB 0.000 68.898 68.868 0.050 0.000 0.612 596 F N 4.762 124.714 119.950 0.003 0.000 2.518 596 F HA 0.553 5.080 4.527 -0.000 0.000 0.359 596 F C 0.385 176.169 175.800 -0.027 0.000 1.118 596 F CA -0.050 57.933 58.000 -0.029 0.000 1.287 596 F CB 0.503 39.597 39.000 0.156 0.000 1.132 596 F HN 0.513 nan 8.300 nan 0.000 0.587 610 H N 1.157 120.183 119.070 -0.073 0.000 2.491 610 H HA -0.024 4.532 4.556 0.000 0.000 0.290 610 H C 2.091 177.321 175.328 -0.163 0.000 1.050 610 H CA 1.597 57.590 56.048 -0.092 0.000 1.309 610 H CB 0.337 30.050 29.762 -0.082 0.000 1.392 610 H HN 0.650 nan 8.280 nan 0.000 0.554 611 E N 0.372 120.464 120.200 -0.180 0.000 2.106 611 E HA -0.130 4.220 4.350 0.000 0.000 0.192 611 E C 0.491 176.705 176.600 -0.644 0.000 0.984 611 E CA 0.904 57.008 56.400 -0.493 0.000 0.806 611 E CB 0.157 29.390 29.700 -0.778 0.000 0.750 611 E HN 0.275 nan 8.360 nan 0.000 0.458 612 F N -0.817 119.082 119.950 -0.086 0.000 2.746 612 F HA 0.428 4.955 4.527 -0.000 0.000 0.320 612 F C 0.090 175.826 175.800 -0.107 0.000 1.097 612 F CA -0.183 57.749 58.000 -0.113 0.000 1.195 612 F CB 1.192 40.091 39.000 -0.168 0.000 1.056 612 F HN -0.076 nan 8.300 nan 0.000 0.562 613 A N 0.564 123.405 122.820 0.035 0.000 2.356 613 A HA 0.628 4.948 4.320 0.000 0.000 0.310 613 A C -0.373 177.214 177.584 0.005 0.000 1.075 613 A CA -0.796 51.241 52.037 0.000 0.000 0.746 613 A CB 0.945 19.920 19.000 -0.041 0.000 1.221 613 A HN 0.109 nan 8.150 nan 0.000 0.443 614 K N 1.374 121.778 120.400 0.007 0.000 2.298 614 K HA 0.249 4.569 4.320 0.000 0.000 0.280 614 K C -0.275 176.339 176.600 0.023 0.000 1.032 614 K CA -0.123 56.172 56.287 0.014 0.000 0.958 614 K CB 0.872 33.377 32.500 0.008 0.000 0.978 614 K HN 0.689 nan 8.250 nan 0.000 0.472 615 E N 3.925 124.149 120.200 0.041 0.000 2.129 615 E HA 0.085 4.435 4.350 0.000 0.000 0.283 615 E C -1.001 175.616 176.600 0.027 0.000 1.080 615 E CA -0.127 56.301 56.400 0.047 0.000 0.867 615 E CB 0.224 29.965 29.700 0.067 0.000 1.056 615 E HN 0.345 nan 8.360 nan 0.000 0.404 616 L N 3.411 124.648 121.223 0.024 0.000 2.375 616 L HA 0.287 4.627 4.340 0.000 0.000 0.271 616 L C 0.466 177.346 176.870 0.018 0.000 1.107 616 L CA -0.738 54.113 54.840 0.018 0.000 0.806 616 L CB 0.868 42.937 42.059 0.017 0.000 1.146 616 L HN 0.538 nan 8.230 nan 0.000 0.447 617 D N 1.589 121.997 120.400 0.013 0.000 2.325 617 D HA 0.167 4.807 4.640 0.000 0.000 0.251 617 D C 0.728 177.036 176.300 0.013 0.000 1.196 617 D CA -0.056 53.951 54.000 0.012 0.000 0.866 617 D CB 1.957 42.762 40.800 0.007 0.000 1.101 617 D HN 0.613 nan 8.370 nan 0.000 0.476 618 A N 3.159 125.988 122.820 0.016 0.000 2.076 618 A HA -0.176 4.144 4.320 0.000 0.000 0.220 618 A C 1.997 179.589 177.584 0.013 0.000 1.160 618 A CA 1.991 54.038 52.037 0.017 0.000 0.653 618 A CB -0.720 18.291 19.000 0.019 0.000 0.801 618 A HN 0.713 nan 8.150 nan 0.000 0.455 619 T N -1.635 112.924 114.554 0.010 0.000 2.881 619 T HA -0.123 4.227 4.350 0.000 0.000 0.270 619 T C 1.283 175.986 174.700 0.005 0.000 1.068 619 T CA 1.421 63.526 62.100 0.007 0.000 1.131 619 T CB -0.434 68.437 68.868 0.005 0.000 0.871 619 T HN 0.424 nan 8.240 nan 0.000 0.479 620 N N 0.737 119.441 118.700 0.006 0.000 2.398 620 N HA 0.286 5.026 4.740 0.000 0.000 0.188 620 N C -0.062 175.450 175.510 0.004 0.000 1.122 620 N CA 0.137 53.189 53.050 0.004 0.000 0.866 620 N CB 0.123 38.612 38.487 0.004 0.000 0.970 620 N HN 0.524 nan 8.380 nan 0.000 0.462 621 I N -0.099 120.475 120.570 0.007 0.000 2.404 621 I HA 0.209 4.379 4.170 0.000 0.000 0.293 621 I C 0.005 176.126 176.117 0.006 0.000 0.992 621 I CA -0.500 60.804 61.300 0.008 0.000 1.149 621 I CB 1.812 39.822 38.000 0.016 0.000 1.315 621 I HN -0.216 nan 8.210 nan 0.000 0.446 622 S N 6.762 122.462 115.700 0.000 0.000 2.526 622 S HA 0.706 5.176 4.470 0.000 0.000 0.293 622 S C -0.825 173.774 174.600 -0.002 0.000 1.092 622 S CA -0.571 57.628 58.200 -0.001 0.000 0.980 622 S CB 1.165 64.360 63.200 -0.008 0.000 1.048 622 S HN 0.438 nan 8.310 nan 0.000 0.483 623 I N 3.414 123.986 120.570 0.003 0.000 2.378 623 I HA 0.370 4.540 4.170 0.000 0.000 0.291 623 I C -0.367 175.751 176.117 0.001 0.000 0.992 623 I CA -0.467 60.836 61.300 0.006 0.000 1.154 623 I CB 1.835 39.846 38.000 0.018 0.000 1.315 623 I HN 0.794 nan 8.210 nan 0.000 0.448 624 D N 3.864 124.260 120.400 -0.006 0.000 2.520 624 D HA 0.141 4.781 4.640 0.000 0.000 0.223 624 D C 0.041 176.343 176.300 0.004 0.000 1.186 624 D CA -0.260 53.736 54.000 -0.007 0.000 0.821 624 D CB 0.486 41.272 40.800 -0.024 0.000 1.072 624 D HN 0.325 nan 8.370 nan 0.000 0.518 625 K N 0.633 121.043 120.400 0.016 0.000 2.575 625 K HA 0.382 4.702 4.320 0.000 0.000 0.255 625 K C -1.985 174.642 176.600 0.045 0.000 0.953 625 K CA -0.677 55.629 56.287 0.032 0.000 0.840 625 K CB 2.221 34.745 32.500 0.040 0.000 1.303 625 K HN -0.136 nan 8.250 nan 0.000 0.438 626 V N 5.104 125.045 119.914 0.044 0.000 2.348 626 V HA 0.135 4.255 4.120 0.000 0.000 0.270 626 V C 1.013 177.139 176.094 0.054 0.000 1.037 626 V CA -0.475 61.855 62.300 0.049 0.000 0.872 626 V CB 1.040 32.888 31.823 0.041 0.000 1.002 626 V HN 0.758 nan 8.190 nan 0.000 0.464 627 V N 4.665 124.618 119.914 0.064 0.000 2.346 627 V HA 0.413 4.533 4.120 0.000 0.000 0.244 627 V C 1.085 177.213 176.094 0.056 0.000 1.037 627 V CA 2.266 64.605 62.300 0.066 0.000 1.029 627 V CB 0.468 32.337 31.823 0.076 0.000 0.663 627 V HN 1.073 nan 8.190 nan 0.000 0.454 628 G N -1.683 107.151 108.800 0.056 0.000 2.336 628 G HA2 0.511 4.471 3.960 0.000 0.000 0.286 628 G HA3 0.511 4.471 3.960 0.000 0.000 0.286 628 G C -1.066 173.864 174.900 0.051 0.000 1.269 628 G CA -0.193 44.936 45.100 0.049 0.000 0.873 628 G HN 0.829 nan 8.290 nan 0.000 0.494 629 A N -0.816 122.031 122.820 0.044 0.000 2.327 629 A HA 0.866 5.186 4.320 0.000 0.000 0.283 629 A C 0.713 178.328 177.584 0.051 0.000 1.127 629 A CA 0.694 52.758 52.037 0.044 0.000 0.810 629 A CB 0.803 19.821 19.000 0.030 0.000 1.066 629 A HN 2.075 nan 8.150 nan 0.000 0.492 630 G N -0.532 108.308 108.800 0.066 0.000 2.932 630 G HA2 0.455 4.415 3.960 0.000 0.000 0.283 630 G HA3 0.455 4.415 3.960 0.000 0.000 0.283 630 G C 0.504 175.431 174.900 0.045 0.000 1.336 630 G CA 0.162 45.311 45.100 0.082 0.000 1.056 630 G HN 0.800 nan 8.290 nan 0.000 0.522 631 E N -1.006 119.210 120.200 0.027 0.000 2.058 631 E HA -0.130 4.221 4.350 0.000 0.000 0.194 631 E C 1.283 177.714 176.600 -0.282 0.000 0.997 631 E CA 1.455 57.751 56.400 -0.174 0.000 0.801 631 E CB -0.127 29.403 29.700 -0.284 0.000 0.746 631 E HN 0.412 nan 8.360 nan 0.000 0.450 632 F N -1.005 119.007 119.950 0.103 0.000 2.695 632 F HA 0.367 4.894 4.527 0.000 0.000 0.303 632 F C 0.927 176.692 175.800 -0.059 0.000 1.091 632 F CA 0.367 58.391 58.000 0.041 0.000 1.300 632 F CB 1.606 40.677 39.000 0.117 0.000 1.071 632 F HN 0.170 nan 8.300 nan 0.000 0.578 633 G N -0.471 108.404 108.800 0.126 0.000 2.404 633 G HA2 0.094 4.054 3.960 0.000 0.000 0.253 633 G HA3 0.094 4.054 3.960 0.000 0.000 0.253 633 G C -1.305 173.642 174.900 0.078 0.000 1.253 633 G CA -1.001 44.133 45.100 0.057 0.000 0.917 633 G HN -0.061 nan 8.290 nan 0.000 0.480 634 E N -1.085 119.153 120.200 0.063 0.000 2.349 634 E HA 0.493 4.843 4.350 0.000 0.000 0.262 634 E C -0.880 175.781 176.600 0.102 0.000 1.088 634 E CA -0.421 56.022 56.400 0.071 0.000 0.899 634 E CB 2.482 32.215 29.700 0.054 0.000 1.044 634 E HN 0.476 nan 8.360 nan 0.000 0.420 635 V N 2.513 122.482 119.914 0.093 0.000 2.588 635 V HA 0.530 4.650 4.120 0.000 0.000 0.304 635 V C -0.748 175.398 176.094 0.087 0.000 1.042 635 V CA -0.261 62.100 62.300 0.102 0.000 0.877 635 V CB 0.684 32.567 31.823 0.101 0.000 0.996 635 V HN 0.995 nan 8.190 nan 0.000 0.425 636 C N 2.731 122.086 119.300 0.091 0.000 3.254 636 C HA 0.953 5.413 4.460 0.000 0.000 0.374 636 C C -0.190 174.858 174.990 0.097 0.000 1.710 636 C CA -0.147 58.922 59.018 0.085 0.000 1.149 636 C CB 1.095 28.875 27.740 0.065 0.000 2.019 636 C HN 1.113 nan 8.230 nan 0.000 0.427 637 S N -0.419 115.331 115.700 0.084 0.000 2.632 637 S HA 1.022 5.492 4.470 0.000 0.000 0.289 637 S C -0.393 174.209 174.600 0.002 0.000 1.115 637 S CA 0.245 58.490 58.200 0.074 0.000 0.889 637 S CB 1.604 64.881 63.200 0.129 0.000 1.116 637 S HN 2.607 nan 8.310 nan 0.000 0.486 638 G N 0.389 109.160 108.800 -0.049 0.000 2.450 638 G HA2 0.575 4.536 3.960 0.000 0.000 0.273 638 G HA3 0.575 4.536 3.960 0.000 0.000 0.273 638 G C -1.931 172.915 174.900 -0.089 0.000 1.221 638 G CA -0.933 44.131 45.100 -0.060 0.000 0.900 638 G HN 0.771 nan 8.290 nan 0.000 0.483 639 R N -0.913 119.555 120.500 -0.054 0.000 2.686 639 R HA 0.666 5.006 4.340 0.000 0.000 0.283 639 R C -1.721 174.566 176.300 -0.023 0.000 0.978 639 R CA -0.692 55.377 56.100 -0.050 0.000 0.897 639 R CB 2.394 32.664 30.300 -0.049 0.000 1.192 639 R HN 0.456 nan 8.270 nan 0.000 0.457 640 L N 1.999 123.211 121.223 -0.017 0.000 2.356 640 L HA 0.452 4.792 4.340 0.000 0.000 0.277 640 L C -0.980 175.886 176.870 -0.007 0.000 0.996 640 L CA -0.344 54.493 54.840 -0.006 0.000 0.822 640 L CB 1.589 43.650 42.059 0.002 0.000 1.256 640 L HN 0.447 nan 8.230 nan 0.000 0.413 641 K N 5.153 125.551 120.400 -0.004 0.000 2.262 641 K HA 0.502 4.822 4.320 0.000 0.000 0.282 641 K C -0.827 175.772 176.600 -0.002 0.000 1.066 641 K CA -0.496 55.789 56.287 -0.004 0.000 0.901 641 K CB 0.571 33.069 32.500 -0.004 0.000 1.089 641 K HN 0.700 nan 8.250 nan 0.000 0.476 642 L N 5.785 127.006 121.223 -0.002 0.000 2.475 642 L HA 0.210 4.550 4.340 0.000 0.000 0.253 642 L C -1.480 175.389 176.870 -0.002 0.000 1.198 642 L CA -1.994 52.846 54.840 -0.001 0.000 0.814 642 L CB 0.470 42.528 42.059 -0.002 0.000 1.134 642 L HN 0.564 nan 8.230 nan 0.000 0.478 643 P HA -0.149 nan 4.420 nan 0.000 0.218 643 P C 1.261 178.559 177.300 -0.003 0.000 1.148 643 P CA 1.126 64.224 63.100 -0.002 0.000 0.822 643 P CB 0.127 31.826 31.700 -0.002 0.000 0.784 644 S N -1.791 113.907 115.700 -0.003 0.000 2.607 644 S HA 0.051 4.521 4.470 0.000 0.000 0.224 644 S C 0.841 175.439 174.600 -0.004 0.000 0.969 644 S CA 0.268 58.466 58.200 -0.004 0.000 0.927 644 S CB -0.706 62.491 63.200 -0.004 0.000 0.772 644 S HN -0.017 nan 8.310 nan 0.000 0.533 645 K N -1.208 119.190 120.400 -0.004 0.000 3.583 645 K HA -0.153 4.167 4.320 0.000 0.000 0.287 645 K C 0.139 176.736 176.600 -0.005 0.000 1.269 645 K CA 1.554 57.838 56.287 -0.004 0.000 0.998 645 K CB -1.989 30.509 32.500 -0.004 0.000 1.284 645 K HN 0.610 nan 8.250 nan 0.000 0.472 646 K N 2.990 123.388 120.400 -0.005 0.000 2.485 646 K HA 0.068 4.388 4.320 0.000 0.000 0.277 646 K C -0.431 176.165 176.600 -0.006 0.000 0.990 646 K CA 0.789 57.072 56.287 -0.005 0.000 0.994 646 K CB 0.418 32.915 32.500 -0.005 0.000 0.906 646 K HN 0.169 nan 8.250 nan 0.000 0.488 647 E N 3.818 124.013 120.200 -0.009 0.000 2.176 647 E HA 0.397 4.747 4.350 0.000 0.000 0.267 647 E C -0.566 176.025 176.600 -0.015 0.000 0.893 647 E CA -0.767 55.625 56.400 -0.013 0.000 0.761 647 E CB 1.106 30.797 29.700 -0.016 0.000 1.133 647 E HN 0.634 nan 8.360 nan 0.000 0.409 648 I N -1.591 118.970 120.570 -0.016 0.000 2.785 648 I HA 0.561 4.731 4.170 0.000 0.000 0.302 648 I C -0.256 175.839 176.117 -0.037 0.000 1.069 648 I CA -0.973 60.318 61.300 -0.016 0.000 1.045 648 I CB 2.196 40.198 38.000 0.002 0.000 1.236 648 I HN 0.176 nan 8.210 nan 0.000 0.429 649 S N 2.882 118.546 115.700 -0.059 0.000 2.580 649 S HA 0.601 5.071 4.470 0.000 0.000 0.274 649 S C -0.114 174.473 174.600 -0.022 0.000 1.329 649 S CA -0.551 57.560 58.200 -0.148 0.000 1.036 649 S CB 1.313 64.282 63.200 -0.384 0.000 0.919 649 S HN 0.655 nan 8.310 nan 0.000 0.515 650 V N -0.731 119.170 119.914 -0.023 0.000 3.114 650 V HA 0.964 5.084 4.120 0.000 0.000 0.308 650 V C -0.368 175.813 176.094 0.146 0.000 1.168 650 V CA -1.447 60.907 62.300 0.090 0.000 1.015 650 V CB 1.378 33.230 31.823 0.048 0.000 1.050 650 V HN 0.918 nan 8.190 nan 0.000 0.433 651 A N 3.240 126.171 122.820 0.184 0.000 2.309 651 A HA 0.908 5.228 4.320 0.000 0.000 0.298 651 A C -0.485 177.161 177.584 0.103 0.000 1.165 651 A CA -0.531 51.604 52.037 0.163 0.000 0.821 651 A CB 0.252 19.335 19.000 0.138 0.000 1.102 651 A HN 0.929 nan 8.150 nan 0.000 0.500 652 I N 1.715 122.345 120.570 0.099 0.000 2.533 652 I HA 0.372 4.542 4.170 0.000 0.000 0.290 652 I C -0.272 175.915 176.117 0.116 0.000 1.056 652 I CA -0.360 60.995 61.300 0.092 0.000 1.057 652 I CB 2.319 40.364 38.000 0.075 0.000 1.240 652 I HN 0.572 nan 8.210 nan 0.000 0.423 653 K N 3.994 124.484 120.400 0.150 0.000 2.397 653 K HA 0.607 4.927 4.320 0.000 0.000 0.253 653 K C -0.728 176.068 176.600 0.326 0.000 0.932 653 K CA -0.705 55.722 56.287 0.234 0.000 0.795 653 K CB 2.609 35.265 32.500 0.260 0.000 1.159 653 K HN 0.728 nan 8.250 nan 0.000 0.424 654 T N -0.349 114.332 114.554 0.212 0.000 2.918 654 T HA 0.456 4.806 4.350 0.000 0.000 0.286 654 T C -0.518 174.031 174.700 -0.251 0.000 1.026 654 T CA -0.974 61.153 62.100 0.043 0.000 1.031 654 T CB 1.189 70.067 68.868 0.017 0.000 1.046 654 T HN 0.305 nan 8.240 nan 0.000 0.479 655 L N 2.980 123.857 121.223 -0.577 0.000 2.305 655 L HA 0.423 4.764 4.340 0.000 0.000 0.281 655 L C 0.563 177.292 176.870 -0.235 0.000 1.085 655 L CA -0.535 53.856 54.840 -0.748 0.000 0.813 655 L CB 0.520 41.950 42.059 -1.047 0.000 1.157 655 L HN 0.893 nan 8.230 nan 0.000 0.436 656 K N 3.806 124.153 120.400 -0.088 0.000 2.518 656 K HA 0.170 4.490 4.320 0.000 0.000 0.276 656 K C -0.584 176.090 176.600 0.123 0.000 0.974 656 K CA -0.649 55.657 56.287 0.032 0.000 0.986 656 K CB 0.106 32.638 32.500 0.054 0.000 0.901 656 K HN 0.400 nan 8.250 nan 0.000 0.497 657 V N 2.334 122.299 119.914 0.085 0.000 2.655 657 V HA 0.183 4.303 4.120 0.000 0.000 0.300 657 V C 1.417 177.532 176.094 0.036 0.000 1.044 657 V CA 1.144 63.492 62.300 0.079 0.000 1.095 657 V CB 0.302 32.146 31.823 0.035 0.000 0.952 657 V HN 1.098 nan 8.190 nan 0.000 0.485 658 G N 3.634 112.397 108.800 -0.062 0.000 2.160 658 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 658 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 658 G C -0.116 174.718 174.900 -0.111 0.000 1.022 658 G CA 0.252 45.271 45.100 -0.135 0.000 0.741 658 G HN 1.306 nan 8.290 nan 0.000 0.508 659 Y N 0.685 120.979 120.300 -0.010 0.000 2.578 659 Y HA 0.522 5.073 4.550 0.000 0.000 0.339 659 Y C 1.042 176.951 175.900 0.015 0.000 1.231 659 Y CA -0.530 57.572 58.100 0.002 0.000 1.461 659 Y CB 0.013 38.458 38.460 -0.024 0.000 1.323 659 Y HN 0.492 nan 8.280 nan 0.000 0.590 660 T N -0.550 114.122 114.554 0.196 0.000 2.874 660 T HA 0.177 4.527 4.350 0.000 0.000 0.281 660 T C 0.763 175.610 174.700 0.245 0.000 0.994 660 T CA -0.628 61.555 62.100 0.138 0.000 1.015 660 T CB 1.206 70.139 68.868 0.109 0.000 1.028 660 T HN 0.754 nan 8.240 nan 0.000 0.523 661 E N 0.490 120.788 120.200 0.163 0.000 2.110 661 E HA -0.136 4.214 4.350 0.000 0.000 0.193 661 E C 1.938 178.618 176.600 0.133 0.000 0.988 661 E CA 1.131 57.629 56.400 0.163 0.000 0.804 661 E CB -0.223 29.538 29.700 0.102 0.000 0.745 661 E HN 0.792 nan 8.360 nan 0.000 0.458 662 K N 0.894 121.368 120.400 0.122 0.000 2.057 662 K HA -0.177 4.143 4.320 0.000 0.000 0.207 662 K C 2.162 178.855 176.600 0.153 0.000 1.049 662 K CA 1.305 57.663 56.287 0.118 0.000 0.931 662 K CB 0.049 32.616 32.500 0.112 0.000 0.714 662 K HN 0.062 nan 8.250 nan 0.000 0.440 663 Q N -0.055 119.871 119.800 0.209 0.000 2.084 663 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 663 Q C 2.233 178.276 176.000 0.071 0.000 0.978 663 Q CA 1.550 57.530 55.803 0.296 0.000 0.844 663 Q CB -0.088 28.861 28.738 0.353 0.000 0.898 663 Q HN 0.265 nan 8.270 nan 0.000 0.426 664 R N 0.700 121.220 120.500 0.034 0.000 2.081 664 R HA -0.116 4.224 4.340 0.000 0.000 0.235 664 R C 2.155 178.417 176.300 -0.062 0.000 1.131 664 R CA 1.235 57.261 56.100 -0.123 0.000 0.960 664 R CB 0.067 30.290 30.300 -0.127 0.000 0.856 664 R HN 0.133 nan 8.270 nan 0.000 0.436 665 R N 0.184 120.677 120.500 -0.011 0.000 2.073 665 R HA -0.119 4.221 4.340 0.000 0.000 0.234 665 R C 1.834 178.102 176.300 -0.055 0.000 1.134 665 R CA 1.781 57.871 56.100 -0.017 0.000 0.952 665 R CB -0.276 30.036 30.300 0.020 0.000 0.850 665 R HN 0.312 nan 8.270 nan 0.000 0.433 666 D N 0.109 120.477 120.400 -0.054 0.000 2.097 666 D HA -0.166 4.474 4.640 0.000 0.000 0.195 666 D C 1.560 177.637 176.300 -0.372 0.000 0.989 666 D CA 0.975 54.921 54.000 -0.090 0.000 0.827 666 D CB -0.333 40.556 40.800 0.148 0.000 0.966 666 D HN 0.065 nan 8.370 nan 0.000 0.456 667 F N 1.251 120.656 119.950 -0.908 0.000 2.051 667 F HA -0.117 4.410 4.527 0.000 0.000 0.296 667 F C 2.119 177.668 175.800 -0.419 0.000 1.122 667 F CA 1.289 58.716 58.000 -0.955 0.000 1.201 667 F CB -0.337 38.142 39.000 -0.868 0.000 0.978 667 F HN -0.121 nan 8.300 nan 0.000 0.472 668 L N -0.176 120.924 121.223 -0.205 0.000 2.201 668 L HA -0.081 4.259 4.340 0.000 0.000 0.212 668 L C 2.723 179.470 176.870 -0.205 0.000 1.105 668 L CA 0.908 55.616 54.840 -0.220 0.000 0.775 668 L CB -1.469 40.529 42.059 -0.101 0.000 0.913 668 L HN 0.372 nan 8.230 nan 0.000 0.440 669 G N -0.255 108.449 108.800 -0.160 0.000 2.475 669 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 669 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 669 G C 1.452 176.298 174.900 -0.091 0.000 1.125 669 G CA 0.853 45.897 45.100 -0.094 0.000 0.755 669 G HN 0.447 nan 8.290 nan 0.000 0.565 670 E N 0.323 120.433 120.200 -0.149 0.000 2.110 670 E HA -0.050 4.301 4.350 0.000 0.000 0.193 670 E C 2.794 179.320 176.600 -0.123 0.000 0.988 670 E CA 0.868 57.209 56.400 -0.099 0.000 0.804 670 E CB -0.202 29.417 29.700 -0.134 0.000 0.745 670 E HN 0.380 nan 8.360 nan 0.000 0.458 671 A N 0.824 123.531 122.820 -0.189 0.000 1.930 671 A HA -0.177 4.143 4.320 0.000 0.000 0.217 671 A C 2.287 179.790 177.584 -0.134 0.000 1.175 671 A CA 1.840 53.778 52.037 -0.164 0.000 0.627 671 A CB -0.645 18.250 19.000 -0.175 0.000 0.815 671 A HN 0.427 nan 8.150 nan 0.000 0.443 672 S N -0.312 115.325 115.700 -0.105 0.000 2.447 672 S HA -0.051 4.419 4.470 0.000 0.000 0.233 672 S C 1.753 176.261 174.600 -0.153 0.000 1.006 672 S CA 1.335 59.506 58.200 -0.048 0.000 0.957 672 S CB -0.574 62.618 63.200 -0.014 0.000 0.773 672 S HN 0.501 nan 8.310 nan 0.000 0.507 673 I N 0.669 121.139 120.570 -0.167 0.000 2.364 673 I HA 0.026 4.197 4.170 0.000 0.000 0.241 673 I C 2.734 178.468 176.117 -0.639 0.000 1.082 673 I CA 1.077 62.223 61.300 -0.256 0.000 1.401 673 I CB -0.334 37.644 38.000 -0.036 0.000 1.126 673 I HN 0.278 nan 8.210 nan 0.000 0.429 674 M N 1.040 120.349 119.600 -0.484 0.000 2.108 674 M HA -0.175 4.305 4.480 0.000 0.000 0.261 674 M C 2.060 178.086 176.300 -0.457 0.000 1.066 674 M CA 2.280 57.252 55.300 -0.547 0.000 1.107 674 M CB -0.483 31.962 32.600 -0.258 0.000 1.356 674 M HN 0.319 nan 8.290 nan 0.000 0.406 675 G N -0.450 108.141 108.800 -0.348 0.000 2.535 675 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 675 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 675 G C 1.191 175.891 174.900 -0.334 0.000 1.122 675 G CA 0.356 45.324 45.100 -0.220 0.000 0.769 675 G HN 0.623 nan 8.290 nan 0.000 0.549 676 Q N -0.895 118.431 119.800 -0.791 0.000 2.435 676 Q HA 0.122 4.462 4.340 0.000 0.000 0.207 676 Q C -0.351 175.289 176.000 -0.600 0.000 0.956 676 Q CA 0.149 55.368 55.803 -0.972 0.000 0.917 676 Q CB 0.241 28.128 28.738 -1.418 0.000 0.997 676 Q HN 0.458 nan 8.270 nan 0.000 0.497 677 F N 0.307 120.162 119.950 -0.157 0.000 2.450 677 F HA 0.356 4.883 4.527 -0.000 0.000 0.332 677 F C -0.044 175.731 175.800 -0.042 0.000 1.093 677 F CA -1.939 56.075 58.000 0.023 0.000 1.003 677 F CB 1.309 40.271 39.000 -0.064 0.000 1.151 677 F HN -0.257 nan 8.300 nan 0.000 0.474 678 D N 1.697 122.180 120.400 0.139 0.000 2.328 678 D HA 0.158 4.798 4.640 0.000 0.000 0.243 678 D C -1.551 174.628 176.300 -0.202 0.000 1.324 678 D CA -0.042 53.944 54.000 -0.023 0.000 0.966 678 D CB 0.227 41.043 40.800 0.026 0.000 1.324 678 D HN 0.597 nan 8.370 nan 0.000 0.549 679 H N 3.213 122.052 119.070 -0.383 0.000 3.038 679 H HA 0.282 4.838 4.556 0.001 0.000 0.362 679 H C -2.271 172.899 175.328 -0.262 0.000 1.167 679 H CA -1.399 54.357 56.048 -0.486 0.000 1.197 679 H CB 2.750 31.921 29.762 -0.984 0.000 1.840 679 H HN 0.037 nan 8.280 nan 0.000 0.540 680 P HA -0.048 nan 4.420 nan 0.000 0.225 680 P C -0.037 177.242 177.300 -0.035 0.000 1.148 680 P CA 1.045 64.016 63.100 -0.215 0.000 0.779 680 P CB 0.394 31.928 31.700 -0.276 0.000 0.780 681 N N -0.834 117.986 118.700 0.201 0.000 2.275 681 N HA 0.249 4.989 4.740 0.000 0.000 0.236 681 N C -0.075 175.483 175.510 0.081 0.000 1.154 681 N CA -0.105 53.028 53.050 0.138 0.000 0.866 681 N CB 0.295 38.867 38.487 0.142 0.000 1.093 681 N HN 0.140 nan 8.380 nan 0.000 0.515 682 I N 1.020 121.636 120.570 0.077 0.000 2.465 682 I HA 0.295 4.465 4.170 0.000 0.000 0.291 682 I C -0.215 175.946 176.117 0.072 0.000 1.014 682 I CA -1.016 60.324 61.300 0.066 0.000 1.093 682 I CB 1.876 39.872 38.000 -0.006 0.000 1.267 682 I HN -0.111 nan 8.210 nan 0.000 0.431 683 I N 5.310 125.958 120.570 0.130 0.000 2.821 683 I HA -0.054 4.116 4.170 0.000 0.000 0.294 683 I C 0.854 177.004 176.117 0.055 0.000 1.210 683 I CA 0.644 62.000 61.300 0.092 0.000 1.430 683 I CB -0.194 37.885 38.000 0.131 0.000 1.356 683 I HN 0.651 nan 8.210 nan 0.000 0.563 684 R N 5.939 126.453 120.500 0.024 0.000 2.340 684 R HA 0.278 4.618 4.340 0.000 0.000 0.300 684 R C -0.725 175.576 176.300 0.002 0.000 1.069 684 R CA -0.759 55.343 56.100 0.003 0.000 0.984 684 R CB 0.739 31.038 30.300 -0.003 0.000 1.003 684 R HN 0.440 nan 8.270 nan 0.000 0.459 685 L N 4.756 125.967 121.223 -0.019 0.000 2.278 685 L HA 0.160 4.500 4.340 0.000 0.000 0.287 685 L C 0.700 177.562 176.870 -0.014 0.000 1.072 685 L CA 0.400 55.225 54.840 -0.025 0.000 0.819 685 L CB 1.234 43.259 42.059 -0.056 0.000 1.176 685 L HN 0.751 nan 8.230 nan 0.000 0.435 686 E N 3.676 123.874 120.200 -0.003 0.000 2.158 686 E HA 0.251 4.601 4.350 0.000 0.000 0.191 686 E C 0.763 177.362 176.600 -0.001 0.000 0.982 686 E CA 0.827 57.228 56.400 0.002 0.000 0.823 686 E CB 0.264 29.971 29.700 0.011 0.000 0.766 686 E HN 0.874 nan 8.360 nan 0.000 0.468 687 G N -0.376 108.420 108.800 -0.006 0.000 2.345 687 G HA2 0.267 4.228 3.960 0.000 0.000 0.285 687 G HA3 0.267 4.228 3.960 0.000 0.000 0.285 687 G C -1.260 173.633 174.900 -0.011 0.000 1.297 687 G CA -0.328 44.767 45.100 -0.008 0.000 0.875 687 G HN 0.195 nan 8.290 nan 0.000 0.506 688 V N -2.801 117.110 119.914 -0.005 0.000 3.040 688 V HA 0.923 5.043 4.120 0.000 0.000 0.312 688 V C -0.559 175.549 176.094 0.023 0.000 1.115 688 V CA -1.129 61.171 62.300 0.001 0.000 0.998 688 V CB 1.733 33.539 31.823 -0.028 0.000 1.042 688 V HN 1.177 nan 8.190 nan 0.000 0.433 689 V N 2.633 122.570 119.914 0.038 0.000 2.378 689 V HA 0.565 4.685 4.120 0.000 0.000 0.288 689 V C 0.939 177.057 176.094 0.041 0.000 1.016 689 V CA 0.567 62.892 62.300 0.041 0.000 0.840 689 V CB 1.071 32.918 31.823 0.040 0.000 0.994 689 V HN 1.221 nan 8.190 nan 0.000 0.431 690 T N 0.187 114.768 114.554 0.045 0.000 2.966 690 T HA 0.158 4.509 4.350 0.000 0.000 0.254 690 T C 1.128 175.860 174.700 0.054 0.000 0.961 690 T CA -0.208 61.919 62.100 0.045 0.000 0.915 690 T CB 0.104 69.007 68.868 0.058 0.000 1.186 690 T HN 0.434 nan 8.240 nan 0.000 0.505 691 K N 2.140 122.572 120.400 0.053 0.000 2.459 691 K HA 0.209 4.529 4.320 0.000 0.000 0.193 691 K C 0.524 177.147 176.600 0.038 0.000 1.030 691 K CA 0.377 56.690 56.287 0.044 0.000 1.026 691 K CB 0.230 32.751 32.500 0.034 0.000 0.809 691 K HN 0.564 nan 8.250 nan 0.000 0.504 692 S N 0.089 115.812 115.700 0.038 0.000 2.627 692 S HA 0.507 4.977 4.470 0.000 0.000 0.283 692 S C -1.034 173.591 174.600 0.042 0.000 1.127 692 S CA -1.145 57.078 58.200 0.037 0.000 0.863 692 S CB 2.236 65.454 63.200 0.030 0.000 1.121 692 S HN -0.075 nan 8.310 nan 0.000 0.479 693 K N 1.236 121.664 120.400 0.048 0.000 2.316 693 K HA 0.611 4.931 4.320 0.000 0.000 0.251 693 K C -2.638 173.989 176.600 0.044 0.000 0.934 693 K CA -1.843 54.478 56.287 0.057 0.000 0.802 693 K CB 1.126 33.687 32.500 0.101 0.000 1.171 693 K HN 0.574 nan 8.250 nan 0.000 0.426 694 P HA 0.085 nan 4.420 nan 0.000 0.271 694 P C -0.348 176.948 177.300 -0.006 0.000 1.216 694 P CA -0.483 62.629 63.100 0.019 0.000 0.776 694 P CB 0.585 32.289 31.700 0.008 0.000 0.881 695 V N 3.710 123.583 119.914 -0.068 0.000 2.740 695 V HA 0.099 4.219 4.120 0.000 0.000 0.303 695 V C 0.820 176.929 176.094 0.024 0.000 1.054 695 V CA 0.514 62.778 62.300 -0.060 0.000 1.106 695 V CB -0.112 31.597 31.823 -0.189 0.000 0.957 695 V HN 0.562 nan 8.190 nan 0.000 0.486 696 M N 5.138 124.816 119.600 0.130 0.000 2.518 696 M HA 0.601 5.081 4.480 0.000 0.000 0.300 696 M C -1.166 175.245 176.300 0.185 0.000 1.175 696 M CA -0.418 54.998 55.300 0.193 0.000 0.890 696 M CB 2.681 35.342 32.600 0.102 0.000 1.710 696 M HN 0.377 nan 8.290 nan 0.000 0.453 697 I N 2.151 122.815 120.570 0.157 0.000 2.406 697 I HA 0.504 4.675 4.170 0.000 0.000 0.290 697 I C -1.005 175.125 176.117 0.022 0.000 0.999 697 I CA -0.972 60.319 61.300 -0.015 0.000 1.124 697 I CB 1.993 39.851 38.000 -0.237 0.000 1.289 697 I HN 0.303 nan 8.210 nan 0.000 0.441 698 V N 5.017 124.937 119.914 0.010 0.000 2.409 698 V HA 0.560 4.680 4.120 0.000 0.000 0.291 698 V C 0.142 176.247 176.094 0.019 0.000 1.020 698 V CA -0.382 61.934 62.300 0.027 0.000 0.848 698 V CB 1.632 33.471 31.823 0.028 0.000 0.990 698 V HN 0.899 nan 8.190 nan 0.000 0.430 699 T N 0.316 114.893 114.554 0.037 0.000 2.864 699 T HA 0.584 4.934 4.350 0.000 0.000 0.289 699 T C -0.302 174.435 174.700 0.060 0.000 1.082 699 T CA -0.828 61.294 62.100 0.037 0.000 1.009 699 T CB 1.725 70.614 68.868 0.036 0.000 1.234 699 T HN 0.618 nan 8.240 nan 0.000 0.526 700 E N 0.399 120.630 120.200 0.052 0.000 2.652 700 E HA -0.007 4.343 4.350 0.000 0.000 0.255 700 E C -1.103 175.554 176.600 0.095 0.000 0.952 700 E CA -0.207 56.231 56.400 0.063 0.000 0.947 700 E CB 0.133 29.852 29.700 0.030 0.000 0.912 700 E HN 0.579 nan 8.360 nan 0.000 0.489 701 Y N 5.637 125.936 120.300 -0.002 0.000 2.377 701 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 701 Y C -0.500 175.392 175.900 -0.013 0.000 1.108 701 Y CA -0.257 57.842 58.100 -0.002 0.000 1.308 701 Y CB 0.587 39.047 38.460 0.000 0.000 1.216 701 Y HN 0.417 nan 8.280 nan 0.000 0.518 702 M N 6.625 125.827 119.600 -0.663 0.000 2.022 702 M HA 0.140 4.620 4.480 0.000 0.000 0.298 702 M C 0.775 176.630 176.300 -0.741 0.000 0.909 702 M CA -0.306 54.678 55.300 -0.526 0.000 0.914 702 M CB 1.222 33.656 32.600 -0.277 0.000 1.486 702 M HN 0.867 nan 8.290 nan 0.000 0.415 703 E N 2.513 122.289 120.200 -0.706 0.000 2.160 703 E HA -0.164 4.186 4.350 0.000 0.000 0.195 703 E C 0.548 177.002 176.600 -0.242 0.000 0.991 703 E CA 1.544 57.657 56.400 -0.480 0.000 0.810 703 E CB 0.358 30.005 29.700 -0.088 0.000 0.742 703 E HN 0.719 nan 8.360 nan 0.000 0.466 704 N N -0.437 118.098 118.700 -0.276 0.000 2.270 704 N HA 0.144 4.884 4.740 0.000 0.000 0.198 704 N C 0.365 175.762 175.510 -0.188 0.000 1.117 704 N CA 0.024 52.918 53.050 -0.260 0.000 0.845 704 N CB 1.073 39.157 38.487 -0.673 0.000 0.980 704 N HN 0.251 nan 8.380 nan 0.000 0.486 705 G N 0.987 109.683 108.800 -0.173 0.000 2.569 705 G HA2 -0.330 3.630 3.960 0.000 0.000 0.259 705 G HA3 -0.330 3.630 3.960 0.000 0.000 0.259 705 G C -0.128 174.734 174.900 -0.063 0.000 1.263 705 G CA -0.109 44.941 45.100 -0.084 0.000 0.928 705 G HN 0.400 nan 8.290 nan 0.000 0.572 706 S N -0.234 115.468 115.700 0.004 0.000 2.549 706 S HA 0.448 4.918 4.470 0.000 0.000 0.279 706 S C 1.385 176.028 174.600 0.073 0.000 1.321 706 S CA 0.277 58.486 58.200 0.016 0.000 1.054 706 S CB 1.735 64.950 63.200 0.025 0.000 0.899 706 S HN 1.736 nan 8.310 nan 0.000 0.497 707 L N 2.296 123.549 121.223 0.049 0.000 2.046 707 L HA -0.089 4.251 4.340 0.000 0.000 0.208 707 L C 2.261 179.238 176.870 0.179 0.000 1.077 707 L CA 2.365 57.269 54.840 0.107 0.000 0.747 707 L CB -1.032 41.049 42.059 0.036 0.000 0.896 707 L HN 0.972 nan 8.230 nan 0.000 0.432 708 D N -1.708 118.770 120.400 0.130 0.000 2.097 708 D HA -0.181 4.459 4.640 0.000 0.000 0.195 708 D C 1.816 178.213 176.300 0.163 0.000 0.989 708 D CA 1.695 55.782 54.000 0.146 0.000 0.827 708 D CB -0.553 40.332 40.800 0.141 0.000 0.966 708 D HN 0.367 nan 8.370 nan 0.000 0.456 709 S N -0.194 115.600 115.700 0.156 0.000 2.383 709 S HA -0.063 4.407 4.470 0.000 0.000 0.227 709 S C 1.548 176.263 174.600 0.191 0.000 1.026 709 S CA 0.681 58.969 58.200 0.146 0.000 0.981 709 S CB -0.629 62.645 63.200 0.124 0.000 0.818 709 S HN 0.336 nan 8.310 nan 0.000 0.472 710 F N 2.483 122.500 119.950 0.112 0.000 2.102 710 F HA -0.061 4.466 4.527 0.000 0.000 0.298 710 F C 1.790 177.768 175.800 0.298 0.000 1.105 710 F CA 1.285 59.401 58.000 0.193 0.000 1.239 710 F CB -0.433 38.672 39.000 0.175 0.000 0.991 710 F HN 0.084 nan 8.300 nan 0.000 0.474 711 L N -0.143 121.244 121.223 0.274 0.000 2.141 711 L HA -0.171 4.169 4.340 0.000 0.000 0.209 711 L C 2.603 179.593 176.870 0.201 0.000 1.094 711 L CA 1.149 56.148 54.840 0.266 0.000 0.763 711 L CB -0.638 41.563 42.059 0.236 0.000 0.908 711 L HN 0.064 nan 8.230 nan 0.000 0.437 712 R N 0.057 120.626 120.500 0.115 0.000 2.152 712 R HA -0.112 4.228 4.340 0.000 0.000 0.232 712 R C 2.028 178.283 176.300 -0.075 0.000 1.117 712 R CA 0.803 56.934 56.100 0.051 0.000 0.981 712 R CB -0.080 30.255 30.300 0.058 0.000 0.870 712 R HN 0.280 nan 8.270 nan 0.000 0.451 713 K N -0.210 120.075 120.400 -0.193 0.000 2.432 713 K HA -0.035 4.285 4.320 0.000 0.000 0.196 713 K C 0.417 176.585 176.600 -0.719 0.000 1.038 713 K CA 0.825 56.842 56.287 -0.450 0.000 0.986 713 K CB 0.271 32.421 32.500 -0.583 0.000 0.782 713 K HN 0.360 nan 8.250 nan 0.000 0.485 714 H N 0.226 119.169 119.070 -0.213 0.000 2.651 714 H HA 0.118 4.675 4.556 0.000 0.000 0.241 714 H C -0.878 174.232 175.328 -0.363 0.000 1.225 714 H CA -0.945 54.901 56.048 -0.336 0.000 0.942 714 H CB -0.149 29.297 29.762 -0.527 0.000 1.996 714 H HN 0.134 nan 8.280 nan 0.000 0.600 715 D N 0.897 121.119 120.400 -0.296 0.000 2.520 715 D HA 0.166 4.806 4.640 0.000 0.000 0.243 715 D C 1.032 176.819 176.300 -0.854 0.000 1.160 715 D CA 1.118 54.759 54.000 -0.597 0.000 0.877 715 D CB 0.489 41.095 40.800 -0.323 0.000 1.150 715 D HN 0.486 nan 8.370 nan 0.000 0.494 716 A N 3.497 125.313 122.820 -1.673 0.000 2.847 716 A HA -0.310 4.010 4.320 0.000 0.000 0.263 716 A C 1.231 178.543 177.584 -0.452 0.000 1.391 716 A CA 1.639 53.142 52.037 -0.890 0.000 0.866 716 A CB -2.104 16.631 19.000 -0.443 0.000 1.057 716 A HN 0.765 nan 8.150 nan 0.000 0.673 717 Q N -1.968 117.547 119.800 -0.474 0.000 2.282 717 Q HA 0.375 4.715 4.340 0.000 0.000 0.206 717 Q C -0.278 175.483 176.000 -0.399 0.000 0.878 717 Q CA 0.117 55.673 55.803 -0.412 0.000 0.944 717 Q CB 0.432 28.850 28.738 -0.533 0.000 1.100 717 Q HN 0.728 nan 8.270 nan 0.000 0.509 718 F N 0.748 120.815 119.950 0.194 0.000 2.483 718 F HA 0.266 4.793 4.527 -0.000 0.000 0.329 718 F C 1.010 176.886 175.800 0.127 0.000 1.064 718 F CA -1.317 56.773 58.000 0.150 0.000 0.986 718 F CB 0.966 40.061 39.000 0.157 0.000 1.218 718 F HN -0.205 nan 8.300 nan 0.000 0.484 719 T N -1.537 113.189 114.554 0.287 0.000 2.868 719 T HA 0.200 4.550 4.350 0.000 0.000 0.292 719 T C 1.035 175.820 174.700 0.142 0.000 1.028 719 T CA -0.569 61.630 62.100 0.165 0.000 1.059 719 T CB 1.311 70.245 68.868 0.110 0.000 0.991 719 T HN 0.523 nan 8.240 nan 0.000 0.531 720 V N 2.574 122.545 119.914 0.095 0.000 2.392 720 V HA -0.102 4.019 4.120 0.000 0.000 0.249 720 V C 2.191 178.307 176.094 0.037 0.000 1.059 720 V CA 1.653 63.989 62.300 0.060 0.000 1.051 720 V CB -0.832 31.018 31.823 0.044 0.000 0.658 720 V HN 0.908 nan 8.190 nan 0.000 0.455 721 I N -0.125 120.467 120.570 0.038 0.000 2.286 721 I HA -0.258 3.912 4.170 0.000 0.000 0.248 721 I C 2.372 178.494 176.117 0.008 0.000 1.115 721 I CA 1.977 63.290 61.300 0.021 0.000 1.392 721 I CB -0.652 37.361 38.000 0.022 0.000 1.065 721 I HN 0.496 nan 8.210 nan 0.000 0.418 722 Q N 0.415 120.227 119.800 0.021 0.000 2.084 722 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 722 Q C 2.355 178.308 176.000 -0.079 0.000 0.978 722 Q CA 1.659 57.446 55.803 -0.026 0.000 0.844 722 Q CB -0.093 28.647 28.738 0.004 0.000 0.898 722 Q HN 0.525 nan 8.270 nan 0.000 0.426 723 L N -0.208 120.985 121.223 -0.050 0.000 2.046 723 L HA -0.178 4.163 4.340 0.000 0.000 0.208 723 L C 2.341 179.172 176.870 -0.065 0.000 1.077 723 L CA 0.749 55.534 54.840 -0.092 0.000 0.747 723 L CB -0.485 41.519 42.059 -0.092 0.000 0.896 723 L HN 0.103 nan 8.230 nan 0.000 0.432 724 V N 0.276 120.171 119.914 -0.031 0.000 2.407 724 V HA -0.194 3.927 4.120 0.000 0.000 0.248 724 V C 2.627 178.715 176.094 -0.009 0.000 1.055 724 V CA 1.903 64.197 62.300 -0.011 0.000 1.049 724 V CB -1.204 30.620 31.823 0.002 0.000 0.662 724 V HN 0.574 nan 8.190 nan 0.000 0.455 725 G N -0.545 108.240 108.800 -0.024 0.000 2.418 725 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 725 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 725 G C 1.613 176.491 174.900 -0.035 0.000 1.158 725 G CA 1.121 46.205 45.100 -0.028 0.000 0.771 725 G HN 0.429 nan 8.290 nan 0.000 0.545 726 M N -0.128 119.433 119.600 -0.064 0.000 2.080 726 M HA 0.013 4.494 4.480 0.000 0.000 0.260 726 M C 2.592 178.883 176.300 -0.015 0.000 1.068 726 M CA 1.223 56.483 55.300 -0.068 0.000 1.109 726 M CB -0.465 32.069 32.600 -0.110 0.000 1.342 726 M HN 0.137 nan 8.290 nan 0.000 0.405 727 L N -0.739 120.487 121.223 0.006 0.000 2.083 727 L HA -0.188 4.152 4.340 0.000 0.000 0.209 727 L C 2.817 179.785 176.870 0.162 0.000 1.083 727 L CA 0.952 55.845 54.840 0.088 0.000 0.752 727 L CB -0.677 41.425 42.059 0.072 0.000 0.899 727 L HN 0.303 nan 8.230 nan 0.000 0.433 728 R N 0.614 121.164 120.500 0.083 0.000 2.075 728 R HA -0.116 4.224 4.340 0.000 0.000 0.232 728 R C 2.136 178.466 176.300 0.050 0.000 1.126 728 R CA 1.600 57.738 56.100 0.063 0.000 0.963 728 R CB -0.729 29.589 30.300 0.030 0.000 0.858 728 R HN 0.392 nan 8.270 nan 0.000 0.435 729 G N 1.284 110.105 108.800 0.035 0.000 2.446 729 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 729 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 729 G C 1.702 176.623 174.900 0.035 0.000 1.168 729 G CA 0.924 46.041 45.100 0.027 0.000 0.771 729 G HN 0.323 nan 8.290 nan 0.000 0.551 730 I N 1.493 122.101 120.570 0.064 0.000 2.163 730 I HA -0.197 3.973 4.170 0.000 0.000 0.243 730 I C 3.297 179.445 176.117 0.052 0.000 1.085 730 I CA 1.096 62.447 61.300 0.086 0.000 1.347 730 I CB -0.254 37.850 38.000 0.174 0.000 1.044 730 I HN 0.240 nan 8.210 nan 0.000 0.408 731 A N -0.030 122.840 122.820 0.082 0.000 1.933 731 A HA -0.194 4.126 4.320 0.000 0.000 0.218 731 A C 2.489 179.975 177.584 -0.164 0.000 1.175 731 A CA 2.192 54.134 52.037 -0.159 0.000 0.628 731 A CB -0.708 18.179 19.000 -0.189 0.000 0.814 731 A HN 0.391 nan 8.150 nan 0.000 0.444 732 S N -0.422 115.241 115.700 -0.061 0.000 2.368 732 S HA -0.049 4.421 4.470 0.000 0.000 0.225 732 S C 2.092 176.577 174.600 -0.192 0.000 1.030 732 S CA 1.086 59.272 58.200 -0.024 0.000 0.999 732 S CB -0.667 62.599 63.200 0.111 0.000 0.844 732 S HN 0.771 nan 8.310 nan 0.000 0.459 733 G N 1.850 110.519 108.800 -0.219 0.000 2.440 733 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 733 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 733 G C 1.336 175.987 174.900 -0.415 0.000 1.154 733 G CA 0.915 45.767 45.100 -0.413 0.000 0.767 733 G HN 0.310 nan 8.290 nan 0.000 0.552 734 M N 0.449 119.759 119.600 -0.484 0.000 2.229 734 M HA 0.070 4.550 4.480 0.000 0.000 0.264 734 M C 2.311 178.130 176.300 -0.802 0.000 1.063 734 M CA 0.772 55.577 55.300 -0.825 0.000 1.114 734 M CB -0.793 30.886 32.600 -1.534 0.000 1.387 734 M HN 0.160 nan 8.290 nan 0.000 0.420 735 K N -0.130 119.966 120.400 -0.507 0.000 2.063 735 K HA -0.213 4.108 4.320 0.000 0.000 0.208 735 K C 2.073 178.593 176.600 -0.133 0.000 1.048 735 K CA 1.491 57.677 56.287 -0.168 0.000 0.928 735 K CB -0.531 31.951 32.500 -0.030 0.000 0.713 735 K HN 0.366 nan 8.250 nan 0.000 0.442 736 Y N 1.439 121.532 120.300 -0.346 0.000 2.163 736 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 736 Y C 2.102 177.830 175.900 -0.286 0.000 1.136 736 Y CA 1.518 59.432 58.100 -0.309 0.000 1.147 736 Y CB -0.335 37.779 38.460 -0.577 0.000 0.987 736 Y HN -0.038 nan 8.280 nan 0.000 0.509 737 L N -0.095 120.908 121.223 -0.367 0.000 2.042 737 L HA -0.255 4.085 4.340 0.000 0.000 0.210 737 L C 2.729 179.464 176.870 -0.224 0.000 1.076 737 L CA 1.820 56.402 54.840 -0.430 0.000 0.749 737 L CB -0.949 40.944 42.059 -0.277 0.000 0.893 737 L HN 0.394 nan 8.230 nan 0.000 0.432 738 S N -1.287 114.321 115.700 -0.153 0.000 2.383 738 S HA -0.177 4.293 4.470 0.000 0.000 0.227 738 S C 1.561 176.145 174.600 -0.026 0.000 1.026 738 S CA 1.133 59.325 58.200 -0.014 0.000 0.981 738 S CB -0.415 62.868 63.200 0.139 0.000 0.818 738 S HN 0.327 nan 8.310 nan 0.000 0.472 739 D N 1.408 121.756 120.400 -0.086 0.000 2.182 739 D HA 0.006 4.646 4.640 0.000 0.000 0.201 739 D C 1.707 177.953 176.300 -0.091 0.000 0.986 739 D CA 1.014 54.967 54.000 -0.079 0.000 0.847 739 D CB -0.220 40.517 40.800 -0.104 0.000 0.942 739 D HN 0.346 nan 8.370 nan 0.000 0.467 740 M N -1.182 118.323 119.600 -0.159 0.000 2.595 740 M HA 0.149 4.629 4.480 0.000 0.000 0.248 740 M C 1.284 177.650 176.300 0.109 0.000 1.119 740 M CA 0.649 55.923 55.300 -0.044 0.000 1.079 740 M CB -0.073 32.490 32.600 -0.062 0.000 1.472 740 M HN 0.138 nan 8.290 nan 0.000 0.501 741 G N 0.746 109.592 108.800 0.076 0.000 2.136 741 G HA2 -0.307 3.653 3.960 0.000 0.000 0.242 741 G HA3 -0.307 3.653 3.960 0.000 0.000 0.242 741 G C -0.214 174.770 174.900 0.141 0.000 0.989 741 G CA -0.051 45.120 45.100 0.119 0.000 0.682 741 G HN 0.539 nan 8.290 nan 0.000 0.522 742 Y N 0.973 121.228 120.300 -0.075 0.000 2.350 742 Y HA 0.539 5.089 4.550 0.000 0.000 0.340 742 Y C 0.262 176.078 175.900 -0.140 0.000 1.006 742 Y CA -0.848 57.098 58.100 -0.257 0.000 1.166 742 Y CB 1.336 39.539 38.460 -0.428 0.000 1.168 742 Y HN 0.131 nan 8.280 nan 0.000 0.502 743 V N 7.327 126.893 119.914 -0.581 0.000 2.364 743 V HA 0.037 4.157 4.120 0.000 0.000 0.272 743 V C 1.158 176.876 176.094 -0.627 0.000 1.036 743 V CA -0.347 61.735 62.300 -0.365 0.000 0.880 743 V CB 0.778 32.503 31.823 -0.164 0.000 0.991 743 V HN 0.908 nan 8.190 nan 0.000 0.460 744 H N 5.693 124.551 119.070 -0.353 0.000 2.333 744 H HA -0.034 4.522 4.556 0.000 0.000 0.302 744 H C 1.618 176.822 175.328 -0.207 0.000 1.075 744 H CA 2.074 57.984 56.048 -0.229 0.000 1.348 744 H CB 0.378 30.125 29.762 -0.026 0.000 1.393 744 H HN 0.742 nan 8.280 nan 0.000 0.509 745 R N -0.988 119.570 120.500 0.096 0.000 3.862 745 R HA -0.190 4.150 4.340 0.000 0.000 0.470 745 R C -0.231 176.166 176.300 0.162 0.000 0.879 745 R CA 1.413 57.550 56.100 0.060 0.000 1.508 745 R CB -1.558 28.533 30.300 -0.348 0.000 2.170 745 R HN 0.325 nan 8.270 nan 0.000 0.496 746 D N 0.409 121.001 120.400 0.319 0.000 2.908 746 D HA 0.168 4.809 4.640 0.000 0.000 0.361 746 D C -1.013 175.298 176.300 0.018 0.000 1.416 746 D CA -0.438 53.659 54.000 0.161 0.000 0.796 746 D CB 0.398 41.230 40.800 0.054 0.000 1.185 746 D HN 0.048 nan 8.370 nan 0.000 0.451 747 L N 1.610 122.797 121.223 -0.060 0.000 2.418 747 L HA 0.619 4.959 4.340 0.000 0.000 0.274 747 L C -0.584 176.200 176.870 -0.144 0.000 1.135 747 L CA 0.178 54.859 54.840 -0.265 0.000 0.870 747 L CB 0.234 42.226 42.059 -0.111 0.000 1.154 747 L HN 0.172 nan 8.230 nan 0.000 0.462 748 A N 4.009 126.666 122.820 -0.272 0.000 2.605 748 A HA 0.697 5.017 4.320 0.000 0.000 0.294 748 A C 0.493 177.977 177.584 -0.166 0.000 1.062 748 A CA -0.169 51.639 52.037 -0.381 0.000 0.682 748 A CB 0.613 18.897 19.000 -1.194 0.000 1.278 748 A HN 1.047 nan 8.150 nan 0.000 0.410 749 A N 0.935 123.768 122.820 0.021 0.000 1.978 749 A HA -0.150 4.170 4.320 0.000 0.000 0.220 749 A C 1.936 179.507 177.584 -0.021 0.000 1.170 749 A CA 2.010 54.065 52.037 0.029 0.000 0.636 749 A CB -0.599 18.471 19.000 0.116 0.000 0.810 749 A HN 1.119 nan 8.150 nan 0.000 0.448 750 R N -0.808 119.651 120.500 -0.069 0.000 2.193 750 R HA -0.027 4.313 4.340 0.000 0.000 0.229 750 R C 0.434 176.675 176.300 -0.099 0.000 1.110 750 R CA 1.572 57.628 56.100 -0.074 0.000 0.988 750 R CB -0.407 29.826 30.300 -0.111 0.000 0.871 750 R HN 0.324 nan 8.270 nan 0.000 0.458 751 N N 0.406 119.017 118.700 -0.148 0.000 2.235 751 N HA 0.236 4.976 4.740 0.000 0.000 0.209 751 N C -0.566 174.865 175.510 -0.131 0.000 1.122 751 N CA 0.123 53.088 53.050 -0.142 0.000 0.845 751 N CB 0.643 39.025 38.487 -0.176 0.000 1.004 751 N HN 0.224 nan 8.380 nan 0.000 0.499 752 I N 1.183 121.693 120.570 -0.100 0.000 2.377 752 I HA 0.299 4.469 4.170 0.000 0.000 0.293 752 I C -0.179 175.898 176.117 -0.066 0.000 0.987 752 I CA -0.600 60.651 61.300 -0.081 0.000 1.185 752 I CB 1.739 39.698 38.000 -0.069 0.000 1.341 752 I HN -0.304 nan 8.210 nan 0.000 0.455 753 L N 6.636 127.816 121.223 -0.072 0.000 2.334 753 L HA 0.632 4.972 4.340 0.000 0.000 0.272 753 L C -0.547 176.243 176.870 -0.133 0.000 1.020 753 L CA -0.757 54.026 54.840 -0.094 0.000 0.812 753 L CB 2.297 44.304 42.059 -0.085 0.000 1.264 753 L HN 0.523 nan 8.230 nan 0.000 0.439 754 I N 2.137 122.586 120.570 -0.202 0.000 2.533 754 I HA 0.328 4.498 4.170 0.000 0.000 0.290 754 I C -0.809 175.115 176.117 -0.321 0.000 1.056 754 I CA -0.514 60.619 61.300 -0.278 0.000 1.057 754 I CB 1.719 39.487 38.000 -0.386 0.000 1.240 754 I HN 0.761 nan 8.210 nan 0.000 0.423 755 N N 3.997 122.544 118.700 -0.256 0.000 2.476 755 N HA 0.200 4.940 4.740 0.000 0.000 0.287 755 N C 0.818 176.204 175.510 -0.207 0.000 1.262 755 N CA 0.059 52.976 53.050 -0.221 0.000 0.980 755 N CB 0.608 39.010 38.487 -0.142 0.000 1.163 755 N HN 0.555 nan 8.380 nan 0.000 0.592 756 S N -1.082 114.545 115.700 -0.123 0.000 2.442 756 S HA -0.128 4.342 4.470 0.000 0.000 0.236 756 S C 0.579 175.143 174.600 -0.060 0.000 1.007 756 S CA 0.985 59.145 58.200 -0.068 0.000 0.965 756 S CB -0.938 62.263 63.200 0.001 0.000 0.773 756 S HN 0.693 nan 8.310 nan 0.000 0.504 757 N N 1.228 119.885 118.700 -0.073 0.000 2.268 757 N HA 0.463 5.203 4.740 0.000 0.000 0.204 757 N C -0.249 175.203 175.510 -0.097 0.000 1.124 757 N CA 0.216 53.229 53.050 -0.062 0.000 0.838 757 N CB 0.160 38.620 38.487 -0.046 0.000 0.994 757 N HN 0.227 nan 8.380 nan 0.000 0.489 758 L N -1.174 119.955 121.223 -0.156 0.000 4.496 758 L HA -0.197 4.143 4.340 0.000 0.000 0.419 758 L C -0.606 176.159 176.870 -0.176 0.000 1.139 758 L CA -0.068 54.644 54.840 -0.213 0.000 0.975 758 L CB -2.148 39.786 42.059 -0.210 0.000 2.099 758 L HN -0.007 nan 8.230 nan 0.000 0.818 759 V N 0.231 120.061 119.914 -0.140 0.000 2.508 759 V HA 0.115 4.235 4.120 0.000 0.000 0.281 759 V C 0.849 176.873 176.094 -0.117 0.000 1.041 759 V CA -0.043 62.193 62.300 -0.107 0.000 1.016 759 V CB 1.319 33.093 31.823 -0.082 0.000 0.984 759 V HN 0.321 nan 8.190 nan 0.000 0.478 760 C N 6.042 125.287 119.300 -0.091 0.000 2.341 760 C HA 0.631 5.091 4.460 0.000 0.000 0.338 760 C C 0.238 175.199 174.990 -0.049 0.000 1.257 760 C CA -1.012 57.957 59.018 -0.083 0.000 1.883 760 C CB 0.394 28.091 27.740 -0.071 0.000 2.334 760 C HN 0.874 nan 8.230 nan 0.000 0.524 761 K N 2.122 122.493 120.400 -0.048 0.000 2.468 761 K HA 0.537 4.857 4.320 0.000 0.000 0.252 761 K C -1.307 175.283 176.600 -0.016 0.000 0.932 761 K CA -0.626 55.650 56.287 -0.018 0.000 0.794 761 K CB 1.995 34.490 32.500 -0.008 0.000 1.241 761 K HN 0.377 nan 8.250 nan 0.000 0.428 762 V N 2.474 122.389 119.914 0.001 0.000 2.572 762 V HA 0.104 4.224 4.120 0.000 0.000 0.291 762 V C 0.565 176.695 176.094 0.061 0.000 1.039 762 V CA 0.147 62.431 62.300 -0.026 0.000 1.055 762 V CB 0.780 32.583 31.823 -0.033 0.000 0.969 762 V HN 1.002 nan 8.190 nan 0.000 0.482 763 S N 2.495 118.148 115.700 -0.079 0.000 2.900 763 S HA 0.663 5.133 4.470 0.000 0.000 0.320 763 S C -0.458 173.934 174.600 -0.347 0.000 1.130 763 S CA -0.300 57.857 58.200 -0.071 0.000 0.863 763 S CB 1.688 64.888 63.200 -0.000 0.000 1.295 763 S HN 0.840 nan 8.310 nan 0.000 0.596 764 D N -0.128 120.138 120.400 -0.222 0.000 3.830 764 D HA -0.109 4.532 4.640 0.000 0.000 0.247 764 D C -1.364 174.645 176.300 -0.485 0.000 1.073 764 D CA 0.540 54.409 54.000 -0.218 0.000 1.116 764 D CB -1.597 39.132 40.800 -0.119 0.000 0.909 764 D HN 0.397 nan 8.370 nan 0.000 0.418 789 R N 0.568 121.055 120.500 -0.022 0.000 2.193 789 R HA -0.086 4.254 4.340 0.000 0.000 0.229 789 R C 1.476 177.612 176.300 -0.273 0.000 1.110 789 R CA 1.778 57.684 56.100 -0.324 0.000 0.988 789 R CB 0.019 29.902 30.300 -0.693 0.000 0.871 789 R HN 0.448 nan 8.270 nan 0.000 0.458 790 W N 0.075 121.456 121.300 0.136 0.000 3.220 790 W HA 0.197 4.857 4.660 0.000 0.000 0.328 790 W C -0.125 176.547 176.519 0.256 0.000 1.205 790 W CA -0.174 57.304 57.345 0.222 0.000 1.773 790 W CB 0.497 30.060 29.460 0.172 0.000 1.086 790 W HN -0.140 nan 8.180 nan 0.000 0.622 791 T N 1.496 116.205 114.554 0.258 0.000 2.837 791 T HA 0.188 4.538 4.350 0.000 0.000 0.285 791 T C 0.626 175.076 174.700 -0.418 0.000 0.984 791 T CA -0.189 61.937 62.100 0.043 0.000 1.049 791 T CB 1.952 70.843 68.868 0.039 0.000 0.947 791 T HN -0.106 nan 8.240 nan 0.000 0.472 792 S N 3.406 118.721 115.700 -0.643 0.000 2.584 792 S HA 0.151 4.622 4.470 0.000 0.000 0.270 792 S C -1.754 172.280 174.600 -0.944 0.000 1.346 792 S CA -1.018 56.402 58.200 -1.300 0.000 1.018 792 S CB 0.446 63.236 63.200 -0.683 0.000 0.899 792 S HN 0.346 nan 8.310 nan 0.000 0.542 793 P HA -0.160 nan 4.420 nan 0.000 0.216 793 P C 1.640 178.719 177.300 -0.369 0.000 1.150 793 P CA 1.397 64.159 63.100 -0.564 0.000 0.837 793 P CB -0.087 31.340 31.700 -0.454 0.000 0.786 794 E N 0.255 120.243 120.200 -0.352 0.000 2.152 794 E HA -0.103 4.247 4.350 0.000 0.000 0.192 794 E C 1.846 178.166 176.600 -0.468 0.000 0.983 794 E CA 1.472 57.723 56.400 -0.248 0.000 0.818 794 E CB -1.154 28.443 29.700 -0.170 0.000 0.758 794 E HN 0.140 nan 8.360 nan 0.000 0.467 795 A N 1.673 124.122 122.820 -0.618 0.000 1.930 795 A HA -0.000 4.320 4.320 0.000 0.000 0.217 795 A C 2.392 179.621 177.584 -0.592 0.000 1.175 795 A CA 1.056 52.535 52.037 -0.932 0.000 0.627 795 A CB -0.577 17.581 19.000 -1.403 0.000 0.815 795 A HN 0.235 nan 8.150 nan 0.000 0.443 796 I N -0.302 120.030 120.570 -0.395 0.000 2.252 796 I HA -0.254 3.916 4.170 0.000 0.000 0.245 796 I C 2.956 178.994 176.117 -0.132 0.000 1.102 796 I CA 1.059 62.229 61.300 -0.217 0.000 1.385 796 I CB -0.295 37.579 38.000 -0.211 0.000 1.064 796 I HN 0.351 nan 8.210 nan 0.000 0.414 797 A N 0.617 123.371 122.820 -0.109 0.000 1.873 797 A HA -0.186 4.135 4.320 0.000 0.000 0.215 797 A C 1.603 179.271 177.584 0.139 0.000 1.186 797 A CA 1.878 53.929 52.037 0.023 0.000 0.616 797 A CB -0.501 18.548 19.000 0.083 0.000 0.823 797 A HN 0.716 nan 8.150 nan 0.000 0.442 798 Y N -4.889 115.338 120.300 -0.122 0.000 2.892 798 Y HA 0.553 5.103 4.550 0.000 0.000 0.242 798 Y C 0.259 176.119 175.900 -0.066 0.000 1.080 798 Y CA -0.577 57.478 58.100 -0.076 0.000 1.147 798 Y CB -0.131 38.292 38.460 -0.060 0.000 1.229 798 Y HN 0.200 nan 8.280 nan 0.000 0.633 799 R N 0.088 120.433 120.500 -0.258 0.000 3.651 799 R HA -0.215 4.125 4.340 0.000 0.000 0.292 799 R C -0.420 175.679 176.300 -0.335 0.000 1.161 799 R CA 0.976 56.967 56.100 -0.182 0.000 0.787 799 R CB -1.206 29.154 30.300 0.100 0.000 1.249 799 R HN 0.314 nan 8.270 nan 0.000 0.476 800 K N 1.467 121.412 120.400 -0.758 0.000 2.127 800 K HA 0.204 4.524 4.320 0.000 0.000 0.261 800 K C -0.965 175.337 176.600 -0.496 0.000 1.129 800 K CA 0.112 56.007 56.287 -0.653 0.000 0.993 800 K CB -0.090 31.832 32.500 -0.963 0.000 1.410 800 K HN 0.053 nan 8.250 nan 0.000 0.380 801 F N 2.223 122.064 119.950 -0.181 0.000 2.404 801 F HA 0.370 4.897 4.527 0.000 0.000 0.354 801 F C 0.964 176.716 175.800 -0.079 0.000 1.122 801 F CA -0.114 57.819 58.000 -0.112 0.000 1.080 801 F CB 1.522 40.464 39.000 -0.097 0.000 1.131 801 F HN 0.468 nan 8.300 nan 0.000 0.471 802 T N -1.799 112.818 114.554 0.105 0.000 2.778 802 T HA 0.270 4.620 4.350 0.000 0.000 0.293 802 T C 0.687 175.448 174.700 0.101 0.000 1.144 802 T CA -0.718 61.425 62.100 0.072 0.000 1.010 802 T CB 1.379 70.265 68.868 0.029 0.000 1.325 802 T HN 0.216 nan 8.240 nan 0.000 0.515 803 S N 0.051 115.809 115.700 0.097 0.000 2.419 803 S HA -0.001 4.469 4.470 0.000 0.000 0.233 803 S C 2.268 176.943 174.600 0.124 0.000 1.016 803 S CA 1.146 59.439 58.200 0.155 0.000 0.974 803 S CB -0.847 62.451 63.200 0.164 0.000 0.786 803 S HN 0.883 nan 8.310 nan 0.000 0.492 804 A N 1.521 124.377 122.820 0.059 0.000 2.014 804 A HA -0.037 4.283 4.320 0.000 0.000 0.218 804 A C 2.271 179.915 177.584 0.101 0.000 1.163 804 A CA 1.518 53.573 52.037 0.030 0.000 0.652 804 A CB -0.628 18.383 19.000 0.018 0.000 0.808 804 A HN 0.599 nan 8.150 nan 0.000 0.449 805 S N 0.040 115.802 115.700 0.104 0.000 2.406 805 S HA -0.132 4.338 4.470 0.000 0.000 0.228 805 S C 1.301 176.066 174.600 0.275 0.000 1.020 805 S CA 1.180 59.461 58.200 0.134 0.000 0.965 805 S CB -0.366 62.824 63.200 -0.016 0.000 0.798 805 S HN 0.454 nan 8.310 nan 0.000 0.488 806 D N 1.644 122.216 120.400 0.286 0.000 2.178 806 D HA -0.002 4.638 4.640 0.000 0.000 0.202 806 D C 2.036 178.606 176.300 0.449 0.000 0.974 806 D CA 0.715 54.950 54.000 0.393 0.000 0.841 806 D CB -0.431 40.632 40.800 0.438 0.000 0.953 806 D HN 0.309 nan 8.370 nan 0.000 0.478 807 V N 0.821 120.838 119.914 0.172 0.000 2.343 807 V HA -0.198 3.922 4.120 0.000 0.000 0.247 807 V C 2.172 178.385 176.094 0.199 0.000 1.051 807 V CA 1.213 63.453 62.300 -0.099 0.000 1.036 807 V CB -0.441 31.134 31.823 -0.414 0.000 0.654 807 V HN 0.401 nan 8.190 nan 0.000 0.451 808 W N 1.226 122.605 121.300 0.132 0.000 2.317 808 W HA -0.249 4.412 4.660 0.000 0.000 0.318 808 W C 2.549 179.281 176.519 0.353 0.000 1.227 808 W CA 2.369 59.870 57.345 0.260 0.000 1.269 808 W CB -0.663 28.911 29.460 0.190 0.000 1.155 808 W HN 0.340 nan 8.180 nan 0.000 0.484 809 S N -0.095 115.991 115.700 0.645 0.000 2.370 809 S HA -0.291 4.179 4.470 0.000 0.000 0.226 809 S C 1.505 176.364 174.600 0.431 0.000 1.033 809 S CA 1.776 60.316 58.200 0.567 0.000 1.011 809 S CB -1.220 62.269 63.200 0.481 0.000 0.852 809 S HN 0.439 nan 8.310 nan 0.000 0.457 810 Y N 2.463 122.944 120.300 0.301 0.000 2.165 810 Y HA -0.132 4.418 4.550 -0.000 0.000 0.286 810 Y C 2.400 178.375 175.900 0.125 0.000 1.155 810 Y CA 1.302 59.541 58.100 0.231 0.000 1.164 810 Y CB -0.940 37.711 38.460 0.319 0.000 0.978 810 Y HN 0.233 nan 8.280 nan 0.000 0.513 811 G N 0.759 109.609 108.800 0.084 0.000 2.440 811 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 811 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 811 G C 1.551 176.522 174.900 0.118 0.000 1.154 811 G CA 1.275 46.238 45.100 -0.228 0.000 0.767 811 G HN 0.409 nan 8.290 nan 0.000 0.552 812 I N 0.900 121.711 120.570 0.401 0.000 2.226 812 I HA -0.108 4.062 4.170 0.000 0.000 0.245 812 I C 2.969 179.255 176.117 0.281 0.000 1.100 812 I CA 0.699 62.204 61.300 0.341 0.000 1.374 812 I CB -1.219 36.877 38.000 0.160 0.000 1.057 812 I HN 0.039 nan 8.210 nan 0.000 0.413 813 V N 1.030 121.051 119.914 0.178 0.000 2.332 813 V HA -0.265 3.855 4.120 0.000 0.000 0.248 813 V C 2.586 178.634 176.094 -0.077 0.000 1.055 813 V CA 1.431 63.765 62.300 0.057 0.000 1.038 813 V CB -0.746 31.024 31.823 -0.089 0.000 0.651 813 V HN 0.321 nan 8.190 nan 0.000 0.450 814 L N -0.443 120.632 121.223 -0.246 0.000 2.012 814 L HA -0.203 4.137 4.340 0.000 0.000 0.210 814 L C 2.063 178.928 176.870 -0.008 0.000 1.073 814 L CA 2.266 56.982 54.840 -0.207 0.000 0.748 814 L CB -0.923 40.969 42.059 -0.277 0.000 0.891 814 L HN 0.531 nan 8.230 nan 0.000 0.431 815 W N 0.798 122.067 121.300 -0.052 0.000 2.358 815 W HA -0.194 4.466 4.660 0.000 0.000 0.303 815 W C 2.403 178.920 176.519 -0.003 0.000 1.208 815 W CA 2.132 59.496 57.345 0.031 0.000 1.274 815 W CB -0.050 29.503 29.460 0.155 0.000 1.138 815 W HN 0.262 nan 8.180 nan 0.000 0.515 816 E N -0.441 119.919 120.200 0.265 0.000 2.058 816 E HA -0.262 4.088 4.350 0.000 0.000 0.194 816 E C 2.072 178.625 176.600 -0.078 0.000 0.997 816 E CA 1.978 58.451 56.400 0.122 0.000 0.801 816 E CB -0.625 29.225 29.700 0.250 0.000 0.746 816 E HN 0.171 nan 8.360 nan 0.000 0.450 817 V N 1.216 121.075 119.914 -0.092 0.000 2.307 817 V HA -0.249 3.871 4.120 0.000 0.000 0.245 817 V C 2.199 178.108 176.094 -0.308 0.000 1.045 817 V CA 1.385 63.580 62.300 -0.176 0.000 1.024 817 V CB -0.291 31.444 31.823 -0.148 0.000 0.651 817 V HN 0.336 nan 8.190 nan 0.000 0.449 818 M N 0.685 120.126 119.600 -0.264 0.000 2.460 818 M HA -0.020 4.460 4.480 0.000 0.000 0.263 818 M C 1.957 178.093 176.300 -0.273 0.000 1.071 818 M CA 1.510 56.654 55.300 -0.261 0.000 1.096 818 M CB -1.267 31.228 32.600 -0.175 0.000 1.408 818 M HN 0.604 nan 8.290 nan 0.000 0.463 819 S N -1.925 113.538 115.700 -0.396 0.000 2.582 819 S HA 0.103 4.573 4.470 0.000 0.000 0.234 819 S C 0.105 174.679 174.600 -0.043 0.000 0.961 819 S CA -0.643 57.349 58.200 -0.347 0.000 0.953 819 S CB -0.723 61.931 63.200 -0.910 0.000 0.800 819 S HN 0.445 nan 8.310 nan 0.000 0.471 820 Y N 1.174 121.406 120.300 -0.112 0.000 3.108 820 Y HA -0.208 4.342 4.550 -0.000 0.000 0.208 820 Y C 1.397 177.296 175.900 -0.001 0.000 1.245 820 Y CA 0.824 58.912 58.100 -0.019 0.000 1.171 820 Y CB -1.810 36.640 38.460 -0.016 0.000 1.331 820 Y HN 0.776 nan 8.280 nan 0.000 0.534 821 G N -0.565 108.278 108.800 0.073 0.000 2.136 821 G HA2 -0.289 3.671 3.960 0.000 0.000 0.242 821 G HA3 -0.289 3.671 3.960 0.000 0.000 0.242 821 G C 0.103 175.082 174.900 0.133 0.000 0.989 821 G CA 0.052 45.222 45.100 0.117 0.000 0.682 821 G HN 0.545 nan 8.290 nan 0.000 0.522 822 E N -0.103 120.149 120.200 0.086 0.000 2.415 822 E HA 0.184 4.534 4.350 0.000 0.000 0.262 822 E C 0.892 177.650 176.600 0.264 0.000 1.038 822 E CA -0.319 56.179 56.400 0.163 0.000 0.921 822 E CB 0.622 30.396 29.700 0.123 0.000 0.950 822 E HN 0.409 nan 8.360 nan 0.000 0.438 823 R N 3.406 124.055 120.500 0.247 0.000 2.347 823 R HA 0.127 4.467 4.340 0.000 0.000 0.304 823 R C -2.319 173.939 176.300 -0.071 0.000 1.072 823 R CA -1.579 54.620 56.100 0.166 0.000 0.980 823 R CB 0.334 30.730 30.300 0.160 0.000 0.986 823 R HN 0.150 nan 8.270 nan 0.000 0.448 824 P HA -0.049 nan 4.420 nan 0.000 0.264 824 P C -1.036 175.763 177.300 -0.834 0.000 1.193 824 P CA 0.432 62.999 63.100 -0.888 0.000 0.763 824 P CB 0.076 31.227 31.700 -0.915 0.000 0.810 825 Y N 0.595 120.098 120.300 -1.328 0.000 4.538 825 Y HA -0.339 4.211 4.550 0.000 0.000 0.225 825 Y C 1.223 176.886 175.900 -0.395 0.000 1.074 825 Y CA 0.943 58.452 58.100 -0.986 0.000 1.942 825 Y CB -2.903 35.232 38.460 -0.543 0.000 1.618 825 Y HN 0.461 nan 8.280 nan 0.000 0.642 826 W N -1.293 120.018 121.300 0.019 0.000 1.922 826 W HA -0.382 4.278 4.660 0.000 0.000 0.275 826 W C 1.328 177.882 176.519 0.058 0.000 1.129 826 W CA 1.254 58.637 57.345 0.064 0.000 1.077 826 W CB -1.296 28.200 29.460 0.060 0.000 0.883 826 W HN 0.160 nan 8.180 nan 0.000 0.546 827 E N 1.009 121.398 120.200 0.316 0.000 2.496 827 E HA 0.250 4.601 4.350 0.000 0.000 0.202 827 E C 0.638 177.320 176.600 0.136 0.000 1.021 827 E CA -0.075 56.430 56.400 0.175 0.000 1.015 827 E CB -0.285 29.499 29.700 0.141 0.000 1.102 827 E HN 0.199 nan 8.360 nan 0.000 0.452 828 M N 0.977 120.677 119.600 0.166 0.000 2.245 828 M HA -0.057 4.423 4.480 0.000 0.000 0.335 828 M C 0.929 177.250 176.300 0.034 0.000 1.155 828 M CA 0.559 55.922 55.300 0.105 0.000 1.055 828 M CB 0.298 32.969 32.600 0.119 0.000 1.670 828 M HN -0.123 nan 8.290 nan 0.000 0.447 829 S N 1.869 117.576 115.700 0.012 0.000 2.552 829 S HA -0.013 4.457 4.470 0.000 0.000 0.289 829 S C 1.109 175.683 174.600 -0.044 0.000 1.304 829 S CA -0.534 57.660 58.200 -0.010 0.000 1.063 829 S CB 0.268 63.460 63.200 -0.014 0.000 0.848 829 S HN 0.675 nan 8.310 nan 0.000 0.499 830 N N 3.659 122.332 118.700 -0.044 0.000 2.149 830 N HA -0.131 4.609 4.740 0.000 0.000 0.188 830 N C 1.727 177.179 175.510 -0.096 0.000 1.019 830 N CA 1.542 54.546 53.050 -0.076 0.000 0.857 830 N CB -0.309 38.150 38.487 -0.046 0.000 0.997 830 N HN 0.696 nan 8.380 nan 0.000 0.426 831 Q N 0.092 119.852 119.800 -0.068 0.000 2.135 831 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 831 Q C 0.921 176.871 176.000 -0.085 0.000 0.981 831 Q CA 1.084 56.846 55.803 -0.068 0.000 0.856 831 Q CB 0.009 28.719 28.738 -0.046 0.000 0.902 831 Q HN 0.407 nan 8.270 nan 0.000 0.425 832 D N -0.309 120.041 120.400 -0.084 0.000 2.149 832 D HA -0.084 4.556 4.640 0.000 0.000 0.201 832 D C 1.974 178.189 176.300 -0.142 0.000 0.972 832 D CA 0.704 54.649 54.000 -0.092 0.000 0.835 832 D CB 0.095 40.856 40.800 -0.065 0.000 0.966 832 D HN 0.053 nan 8.370 nan 0.000 0.476 833 V N 1.510 121.300 119.914 -0.206 0.000 2.332 833 V HA -0.229 3.891 4.120 0.000 0.000 0.248 833 V C 2.547 178.430 176.094 -0.351 0.000 1.055 833 V CA 1.160 63.218 62.300 -0.403 0.000 1.038 833 V CB -0.349 31.133 31.823 -0.568 0.000 0.651 833 V HN 0.173 nan 8.190 nan 0.000 0.450 834 I N -0.300 120.124 120.570 -0.244 0.000 2.179 834 I HA -0.262 3.908 4.170 0.000 0.000 0.242 834 I C 2.580 178.615 176.117 -0.136 0.000 1.088 834 I CA 1.795 62.979 61.300 -0.192 0.000 1.357 834 I CB -0.332 37.582 38.000 -0.143 0.000 1.051 834 I HN 0.226 nan 8.210 nan 0.000 0.409 835 K N 1.166 121.504 120.400 -0.104 0.000 2.057 835 K HA -0.063 4.257 4.320 0.000 0.000 0.206 835 K C 2.098 178.683 176.600 -0.025 0.000 1.050 835 K CA 1.437 57.689 56.287 -0.059 0.000 0.935 835 K CB -0.275 32.194 32.500 -0.051 0.000 0.715 835 K HN 0.269 nan 8.250 nan 0.000 0.439 836 A N 0.091 122.883 122.820 -0.048 0.000 1.877 836 A HA -0.125 4.195 4.320 0.000 0.000 0.216 836 A C 2.283 179.947 177.584 0.133 0.000 1.186 836 A CA 1.884 53.931 52.037 0.017 0.000 0.620 836 A CB -0.873 18.085 19.000 -0.069 0.000 0.822 836 A HN 0.123 nan 8.150 nan 0.000 0.443 837 V N 0.593 120.521 119.914 0.023 0.000 2.343 837 V HA -0.276 3.844 4.120 0.000 0.000 0.247 837 V C 2.359 178.491 176.094 0.063 0.000 1.051 837 V CA 2.548 64.882 62.300 0.057 0.000 1.036 837 V CB -0.866 30.936 31.823 -0.036 0.000 0.654 837 V HN 0.741 nan 8.190 nan 0.000 0.451 838 D N 0.167 120.569 120.400 0.004 0.000 2.149 838 D HA -0.205 4.435 4.640 0.000 0.000 0.198 838 D C 2.065 178.392 176.300 0.047 0.000 0.990 838 D CA 1.378 55.380 54.000 0.003 0.000 0.839 838 D CB -0.122 40.662 40.800 -0.027 0.000 0.948 838 D HN 0.551 nan 8.370 nan 0.000 0.460 839 E N -1.317 118.940 120.200 0.095 0.000 2.478 839 E HA 0.111 4.462 4.350 0.000 0.000 0.198 839 E C 1.279 177.925 176.600 0.078 0.000 1.046 839 E CA 0.510 56.986 56.400 0.126 0.000 0.870 839 E CB 0.167 30.009 29.700 0.237 0.000 0.818 839 E HN 0.456 nan 8.360 nan 0.000 0.527 840 G N 0.301 109.148 108.800 0.078 0.000 2.184 840 G HA2 -0.253 3.707 3.960 0.000 0.000 0.206 840 G HA3 -0.253 3.707 3.960 0.000 0.000 0.206 840 G C -0.203 174.667 174.900 -0.050 0.000 0.995 840 G CA -0.451 44.648 45.100 -0.001 0.000 0.651 840 G HN 0.197 nan 8.290 nan 0.000 0.511 841 Y N 1.520 121.850 120.300 0.050 0.000 2.411 841 Y HA 0.640 5.190 4.550 0.000 0.000 0.333 841 Y C 1.234 177.152 175.900 0.031 0.000 1.186 841 Y CA 0.066 58.198 58.100 0.053 0.000 1.381 841 Y CB 0.601 39.093 38.460 0.052 0.000 1.273 841 Y HN 0.068 nan 8.280 nan 0.000 0.546 842 R N 2.108 122.702 120.500 0.157 0.000 2.837 842 R HA 0.438 4.778 4.340 0.000 0.000 0.271 842 R C -1.165 175.088 176.300 -0.078 0.000 0.993 842 R CA -1.339 54.737 56.100 -0.040 0.000 0.931 842 R CB 1.446 31.788 30.300 0.071 0.000 1.206 842 R HN 0.669 nan 8.270 nan 0.000 0.474 843 L N 3.935 124.858 121.223 -0.500 0.000 2.514 843 L HA 0.100 4.440 4.340 0.000 0.000 0.280 843 L C -1.588 175.383 176.870 0.168 0.000 1.223 843 L CA -0.942 53.579 54.840 -0.531 0.000 0.864 843 L CB 0.080 41.246 42.059 -1.487 0.000 1.118 843 L HN 0.238 nan 8.230 nan 0.000 0.494 844 P HA 0.201 nan 4.420 nan 0.000 0.276 844 P C -2.666 174.800 177.300 0.277 0.000 1.252 844 P CA -1.887 61.407 63.100 0.324 0.000 0.802 844 P CB -0.061 31.815 31.700 0.293 0.000 1.035 845 P HA 0.200 nan 4.420 nan 0.000 0.267 845 P C -2.384 174.864 177.300 -0.085 0.000 1.205 845 P CA -1.121 61.656 63.100 -0.539 0.000 0.765 845 P CB -1.126 30.078 31.700 -0.827 0.000 0.828 846 P HA 0.092 nan 4.420 nan 0.000 0.269 846 P C 0.457 177.710 177.300 -0.079 0.000 1.217 846 P CA -0.070 62.947 63.100 -0.138 0.000 0.783 846 P CB 0.297 31.817 31.700 -0.301 0.000 0.898 847 M N 2.620 122.190 119.600 -0.049 0.000 2.260 847 M HA -0.073 4.407 4.480 0.000 0.000 0.348 847 M C -0.066 176.223 176.300 -0.019 0.000 1.342 847 M CA 1.027 56.310 55.300 -0.028 0.000 1.040 847 M CB -0.353 32.236 32.600 -0.019 0.000 1.810 847 M HN 0.418 nan 8.290 nan 0.000 0.453 848 D N 1.883 122.272 120.400 -0.019 0.000 2.911 848 D HA -0.190 4.450 4.640 0.000 0.000 0.227 848 D C -0.309 175.989 176.300 -0.003 0.000 1.164 848 D CA 0.547 54.543 54.000 -0.006 0.000 0.782 848 D CB -1.913 38.891 40.800 0.007 0.000 1.094 848 D HN 0.707 nan 8.370 nan 0.000 0.425 849 C N 1.360 120.647 119.300 -0.021 0.000 2.576 849 C HA 0.287 4.747 4.460 0.000 0.000 0.401 849 C C -1.837 173.160 174.990 0.012 0.000 1.314 849 C CA -1.371 57.641 59.018 -0.009 0.000 1.855 849 C CB -0.092 27.634 27.740 -0.022 0.000 2.537 849 C HN 0.050 nan 8.230 nan 0.000 0.578 850 P HA 0.074 nan 4.420 nan 0.000 0.264 850 P C 0.280 177.613 177.300 0.054 0.000 1.183 850 P CA 0.626 63.744 63.100 0.030 0.000 0.763 850 P CB 0.522 32.236 31.700 0.024 0.000 0.807 851 A N 4.610 127.462 122.820 0.054 0.000 1.948 851 A HA -0.231 4.089 4.320 0.000 0.000 0.220 851 A C 2.142 179.767 177.584 0.068 0.000 1.177 851 A CA 2.289 54.373 52.037 0.079 0.000 0.636 851 A CB -1.578 17.456 19.000 0.056 0.000 0.815 851 A HN 0.554 nan 8.150 nan 0.000 0.449 852 A N -0.524 122.317 122.820 0.035 0.000 1.933 852 A HA -0.021 4.299 4.320 0.000 0.000 0.218 852 A C 2.155 179.740 177.584 0.001 0.000 1.175 852 A CA 1.529 53.572 52.037 0.011 0.000 0.628 852 A CB -0.494 18.509 19.000 0.005 0.000 0.814 852 A HN 0.492 nan 8.150 nan 0.000 0.444 853 L N -2.631 118.604 121.223 0.021 0.000 2.131 853 L HA -0.090 4.250 4.340 0.000 0.000 0.206 853 L C 2.545 179.423 176.870 0.015 0.000 1.087 853 L CA 1.155 55.999 54.840 0.006 0.000 0.767 853 L CB -0.535 41.532 42.059 0.014 0.000 0.917 853 L HN 0.513 nan 8.230 nan 0.000 0.441 854 Y N 1.137 121.401 120.300 -0.060 0.000 2.200 854 Y HA -0.301 4.249 4.550 0.000 0.000 0.290 854 Y C 2.747 178.581 175.900 -0.110 0.000 1.137 854 Y CA 1.784 59.846 58.100 -0.062 0.000 1.163 854 Y CB -0.208 38.255 38.460 0.005 0.000 0.988 854 Y HN 0.145 nan 8.280 nan 0.000 0.518 855 Q N 0.145 119.878 119.800 -0.113 0.000 2.096 855 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 855 Q C 2.170 178.010 176.000 -0.267 0.000 0.982 855 Q CA 1.922 57.607 55.803 -0.196 0.000 0.850 855 Q CB -0.785 27.904 28.738 -0.083 0.000 0.901 855 Q HN 0.528 nan 8.270 nan 0.000 0.422 856 L N -0.405 120.687 121.223 -0.217 0.000 2.046 856 L HA -0.123 4.217 4.340 0.000 0.000 0.208 856 L C 2.032 178.647 176.870 -0.426 0.000 1.077 856 L CA 1.863 56.562 54.840 -0.235 0.000 0.747 856 L CB -0.494 41.487 42.059 -0.131 0.000 0.896 856 L HN 0.368 nan 8.230 nan 0.000 0.432 857 M N -1.292 117.952 119.600 -0.593 0.000 2.065 857 M HA -0.269 4.212 4.480 0.000 0.000 0.259 857 M C 2.204 177.660 176.300 -1.406 0.000 1.069 857 M CA 1.953 56.535 55.300 -1.197 0.000 1.110 857 M CB -0.582 31.272 32.600 -1.244 0.000 1.328 857 M HN 0.262 nan 8.290 nan 0.000 0.405 858 L N -0.196 120.489 121.223 -0.896 0.000 2.079 858 L HA -0.248 4.092 4.340 0.000 0.000 0.210 858 L C 1.960 178.624 176.870 -0.342 0.000 1.081 858 L CA 0.969 55.510 54.840 -0.498 0.000 0.752 858 L CB -0.933 40.891 42.059 -0.390 0.000 0.896 858 L HN 0.308 nan 8.230 nan 0.000 0.433 859 D N -0.394 119.797 120.400 -0.349 0.000 2.117 859 D HA -0.145 4.495 4.640 0.000 0.000 0.198 859 D C 2.262 178.421 176.300 -0.235 0.000 0.982 859 D CA 1.238 55.102 54.000 -0.227 0.000 0.828 859 D CB -0.401 40.284 40.800 -0.193 0.000 0.967 859 D HN 0.345 nan 8.370 nan 0.000 0.464 860 C N 0.290 119.359 119.300 -0.386 0.000 2.419 860 C HA -0.124 4.336 4.460 0.000 0.000 0.281 860 C C 1.563 176.395 174.990 -0.263 0.000 1.336 860 C CA -0.002 58.807 59.018 -0.347 0.000 1.770 860 C CB -0.939 26.526 27.740 -0.458 0.000 1.929 860 C HN 0.438 nan 8.230 nan 0.000 0.509 861 W N 1.004 122.037 121.300 -0.445 0.000 3.305 861 W HA 0.310 4.970 4.660 0.000 0.000 0.392 861 W C 0.518 176.950 176.519 -0.144 0.000 1.121 861 W CA -0.796 56.093 57.345 -0.760 0.000 1.909 861 W CB -1.359 27.516 29.460 -0.976 0.000 1.065 861 W HN 0.492 nan 8.180 nan 0.000 0.714 862 Q N 0.964 120.859 119.800 0.159 0.000 2.337 862 Q HA -0.030 4.311 4.340 0.000 0.000 0.270 862 Q C 1.781 177.956 176.000 0.291 0.000 1.002 862 Q CA 0.372 56.277 55.803 0.171 0.000 0.888 862 Q CB 1.406 30.189 28.738 0.075 0.000 1.222 862 Q HN 0.095 nan 8.270 nan 0.000 0.400 863 K N 2.130 122.668 120.400 0.229 0.000 2.032 863 K HA -0.192 4.128 4.320 0.000 0.000 0.209 863 K C 0.322 176.993 176.600 0.119 0.000 1.048 863 K CA 1.279 57.677 56.287 0.185 0.000 0.927 863 K CB 0.169 32.736 32.500 0.111 0.000 0.712 863 K HN 0.593 nan 8.250 nan 0.000 0.441 864 D N 0.618 121.073 120.400 0.091 0.000 2.338 864 D HA -0.014 4.626 4.640 0.000 0.000 0.255 864 D C 0.840 177.181 176.300 0.069 0.000 1.237 864 D CA -0.128 53.909 54.000 0.061 0.000 0.883 864 D CB 0.898 41.723 40.800 0.041 0.000 1.087 864 D HN 0.273 nan 8.370 nan 0.000 0.485 865 R N 3.053 123.590 120.500 0.061 0.000 2.159 865 R HA -0.134 4.206 4.340 0.000 0.000 0.237 865 R C 1.102 177.422 176.300 0.033 0.000 1.131 865 R CA 1.452 57.588 56.100 0.059 0.000 0.982 865 R CB -0.534 29.785 30.300 0.032 0.000 0.868 865 R HN 0.333 nan 8.270 nan 0.000 0.453 866 N N 0.245 118.959 118.700 0.024 0.000 2.453 866 N HA -0.051 4.689 4.740 0.000 0.000 0.183 866 N C 0.575 176.088 175.510 0.004 0.000 1.041 866 N CA 0.731 53.788 53.050 0.011 0.000 0.900 866 N CB -0.002 38.492 38.487 0.012 0.000 0.961 866 N HN 0.312 nan 8.380 nan 0.000 0.443 867 N N 0.490 119.196 118.700 0.011 0.000 2.336 867 N HA 0.055 4.796 4.740 0.000 0.000 0.189 867 N C -0.229 175.272 175.510 -0.015 0.000 1.113 867 N CA 0.214 53.264 53.050 -0.000 0.000 0.858 867 N CB 0.387 38.879 38.487 0.009 0.000 0.970 867 N HN 0.200 nan 8.380 nan 0.000 0.471 868 R N 1.506 121.999 120.500 -0.012 0.000 2.539 868 R HA 0.224 4.564 4.340 0.000 0.000 0.275 868 R C -2.077 174.169 176.300 -0.090 0.000 1.077 868 R CA -1.213 54.860 56.100 -0.046 0.000 1.097 868 R CB 0.050 30.338 30.300 -0.020 0.000 1.018 868 R HN 0.070 nan 8.270 nan 0.000 0.483 869 P HA 0.037 nan 4.420 nan 0.000 0.272 869 P C -0.888 176.285 177.300 -0.211 0.000 1.223 869 P CA -0.136 62.875 63.100 -0.148 0.000 0.784 869 P CB 0.644 32.248 31.700 -0.159 0.000 0.923 870 K N 1.152 121.453 120.400 -0.165 0.000 2.126 870 K HA 0.184 4.504 4.320 0.000 0.000 0.257 870 K C 1.283 177.755 176.600 -0.214 0.000 1.007 870 K CA -0.423 55.758 56.287 -0.176 0.000 0.928 870 K CB -0.170 32.293 32.500 -0.062 0.000 1.013 870 K HN 0.323 nan 8.250 nan 0.000 0.473 871 F N 1.001 120.894 119.950 -0.095 0.000 2.161 871 F HA -0.180 4.347 4.527 0.000 0.000 0.300 871 F C 2.395 178.121 175.800 -0.124 0.000 1.089 871 F CA 1.474 59.383 58.000 -0.151 0.000 1.282 871 F CB -0.171 38.741 39.000 -0.147 0.000 1.010 871 F HN 0.726 nan 8.300 nan 0.000 0.485 872 E N 0.041 120.293 120.200 0.086 0.000 2.110 872 E HA -0.260 4.090 4.350 0.000 0.000 0.193 872 E C 2.067 178.669 176.600 0.003 0.000 0.988 872 E CA 1.411 57.835 56.400 0.040 0.000 0.804 872 E CB -0.079 29.641 29.700 0.032 0.000 0.745 872 E HN 0.528 nan 8.360 nan 0.000 0.458 873 Q N 0.051 119.835 119.800 -0.026 0.000 2.119 873 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 873 Q C 2.333 178.298 176.000 -0.058 0.000 0.972 873 Q CA 1.350 57.126 55.803 -0.044 0.000 0.847 873 Q CB -0.044 28.657 28.738 -0.062 0.000 0.903 873 Q HN 0.409 nan 8.270 nan 0.000 0.433 874 I N 0.030 120.547 120.570 -0.089 0.000 2.179 874 I HA -0.270 3.900 4.170 0.000 0.000 0.242 874 I C 2.207 178.290 176.117 -0.056 0.000 1.088 874 I CA 0.892 62.129 61.300 -0.106 0.000 1.357 874 I CB -0.343 37.521 38.000 -0.226 0.000 1.051 874 I HN 0.038 nan 8.210 nan 0.000 0.409 875 V N 0.021 119.915 119.914 -0.034 0.000 2.332 875 V HA -0.330 3.790 4.120 0.000 0.000 0.248 875 V C 2.624 178.716 176.094 -0.004 0.000 1.055 875 V CA 2.305 64.599 62.300 -0.010 0.000 1.038 875 V CB -0.707 31.121 31.823 0.008 0.000 0.651 875 V HN 0.477 nan 8.190 nan 0.000 0.450 876 S N -0.461 115.234 115.700 -0.007 0.000 2.368 876 S HA -0.173 4.297 4.470 0.000 0.000 0.225 876 S C 1.924 176.519 174.600 -0.009 0.000 1.030 876 S CA 1.819 60.016 58.200 -0.006 0.000 0.999 876 S CB -0.386 62.809 63.200 -0.009 0.000 0.844 876 S HN 0.508 nan 8.310 nan 0.000 0.459 877 I N 1.132 121.692 120.570 -0.017 0.000 2.179 877 I HA -0.195 3.975 4.170 0.000 0.000 0.242 877 I C 2.190 178.304 176.117 -0.005 0.000 1.088 877 I CA 1.207 62.497 61.300 -0.016 0.000 1.357 877 I CB -0.296 37.687 38.000 -0.028 0.000 1.051 877 I HN 0.318 nan 8.210 nan 0.000 0.409 878 L N -0.127 121.097 121.223 0.002 0.000 2.093 878 L HA -0.196 4.144 4.340 0.000 0.000 0.208 878 L C 2.113 178.988 176.870 0.009 0.000 1.085 878 L CA 1.038 55.886 54.840 0.014 0.000 0.755 878 L CB -0.693 41.386 42.059 0.032 0.000 0.904 878 L HN 0.224 nan 8.230 nan 0.000 0.435 879 D N 0.415 120.819 120.400 0.006 0.000 2.149 879 D HA -0.175 4.465 4.640 0.000 0.000 0.198 879 D C 2.192 178.493 176.300 0.003 0.000 0.990 879 D CA 1.181 55.184 54.000 0.004 0.000 0.839 879 D CB -0.004 40.798 40.800 0.004 0.000 0.948 879 D HN 0.240 nan 8.370 nan 0.000 0.460 880 K N 0.030 120.431 120.400 0.001 0.000 2.097 880 K HA -0.033 4.287 4.320 0.000 0.000 0.205 880 K C 2.289 178.890 176.600 0.002 0.000 1.050 880 K CA 0.484 56.770 56.287 -0.000 0.000 0.938 880 K CB -0.084 32.414 32.500 -0.003 0.000 0.718 880 K HN 0.151 nan 8.250 nan 0.000 0.442 881 L N 0.686 121.911 121.223 0.003 0.000 2.093 881 L HA -0.169 4.171 4.340 0.000 0.000 0.208 881 L C 2.263 179.137 176.870 0.006 0.000 1.085 881 L CA 1.036 55.879 54.840 0.005 0.000 0.755 881 L CB -0.357 41.706 42.059 0.006 0.000 0.904 881 L HN 0.163 nan 8.230 nan 0.000 0.435 882 I N -0.482 120.091 120.570 0.006 0.000 2.286 882 I HA -0.277 3.893 4.170 0.000 0.000 0.248 882 I C 2.749 178.868 176.117 0.004 0.000 1.115 882 I CA 1.069 62.372 61.300 0.005 0.000 1.392 882 I CB -0.194 37.808 38.000 0.004 0.000 1.065 882 I HN 0.175 nan 8.210 nan 0.000 0.418 883 R N 1.067 121.569 120.500 0.003 0.000 2.115 883 R HA -0.085 4.255 4.340 0.000 0.000 0.226 883 R C 0.820 177.122 176.300 0.003 0.000 1.100 883 R CA 1.029 57.131 56.100 0.003 0.000 0.980 883 R CB 0.003 30.304 30.300 0.002 0.000 0.875 883 R HN 0.177 nan 8.270 nan 0.000 0.445 884 N N -0.305 118.397 118.700 0.004 0.000 2.844 884 N HA 0.221 4.961 4.740 0.000 0.000 0.268 884 N C -2.354 173.160 175.510 0.006 0.000 1.574 884 N CA -2.245 50.808 53.050 0.004 0.000 0.838 884 N CB 1.369 39.858 38.487 0.003 0.000 1.177 884 N HN -0.091 nan 8.380 nan 0.000 0.495 885 P HA -0.008 nan 4.420 nan 0.000 0.219 885 P C 1.389 178.695 177.300 0.010 0.000 1.146 885 P CA 0.828 63.934 63.100 0.009 0.000 0.808 885 P CB 0.140 31.847 31.700 0.011 0.000 0.779 886 G N 0.558 109.363 108.800 0.009 0.000 2.475 886 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 886 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 886 G C 1.695 176.600 174.900 0.009 0.000 1.125 886 G CA 1.355 46.460 45.100 0.008 0.000 0.755 886 G HN 0.422 nan 8.290 nan 0.000 0.565 887 S N 0.634 116.339 115.700 0.008 0.000 2.400 887 S HA -0.034 4.436 4.470 0.000 0.000 0.232 887 S C 2.197 176.803 174.600 0.010 0.000 1.025 887 S CA 1.114 59.319 58.200 0.008 0.000 0.993 887 S CB -0.377 62.827 63.200 0.006 0.000 0.808 887 S HN 0.307 nan 8.310 nan 0.000 0.478 888 L N 0.627 121.857 121.223 0.012 0.000 2.465 888 L HA 0.094 4.435 4.340 0.000 0.000 0.224 888 L C 2.390 179.269 176.870 0.015 0.000 1.145 888 L CA 0.778 55.627 54.840 0.014 0.000 0.834 888 L CB -0.367 41.701 42.059 0.016 0.000 0.944 888 L HN 0.302 nan 8.230 nan 0.000 0.451 889 K N 0.376 120.784 120.400 0.013 0.000 2.365 889 K HA 0.063 4.383 4.320 0.000 0.000 0.199 889 K C 0.611 177.218 176.600 0.012 0.000 1.045 889 K CA 0.469 56.763 56.287 0.013 0.000 0.962 889 K CB 0.103 32.610 32.500 0.011 0.000 0.759 889 K HN 0.262 nan 8.250 nan 0.000 0.469 890 I N 3.067 123.645 120.570 0.013 0.000 2.421 890 I HA -0.003 4.167 4.170 0.000 0.000 0.291 890 I C -0.121 176.007 176.117 0.018 0.000 1.089 890 I CA -0.195 61.113 61.300 0.014 0.000 1.354 890 I CB 0.271 38.280 38.000 0.015 0.000 1.413 890 I HN -0.052 nan 8.210 nan 0.000 0.513 891 I N 5.830 126.409 120.570 0.014 0.000 2.385 891 I HA 0.205 4.375 4.170 0.000 0.000 0.294 891 I C 0.963 177.088 176.117 0.013 0.000 0.988 891 I CA -0.310 60.997 61.300 0.012 0.000 1.265 891 I CB 1.319 39.322 38.000 0.005 0.000 1.388 891 I HN 0.474 nan 8.210 nan 0.000 0.480 892 T N 3.832 118.393 114.554 0.012 0.000 2.791 892 T HA 0.005 4.355 4.350 0.000 0.000 0.323 892 T C 1.374 176.069 174.700 -0.008 0.000 1.082 892 T CA 0.160 62.267 62.100 0.012 0.000 1.084 892 T CB 0.715 69.567 68.868 -0.027 0.000 0.992 892 T HN 0.812 nan 8.240 nan 0.000 0.547 893 S N 1.343 117.044 115.700 0.003 0.000 2.315 893 S HA 0.217 4.687 4.470 0.000 0.000 0.211 893 S C 1.477 176.074 174.600 -0.004 0.000 1.029 893 S CA 0.647 58.851 58.200 0.008 0.000 0.956 893 S CB -0.861 62.354 63.200 0.025 0.000 0.918 893 S HN 1.087 nan 8.310 nan 0.000 0.470 900 N N 1.700 120.272 118.700 -0.212 0.000 2.258 900 N HA 0.557 5.297 4.740 0.000 0.000 0.299 900 N C -1.007 174.634 175.510 0.218 0.000 1.047 900 N CA -0.547 52.506 53.050 0.006 0.000 0.814 900 N CB 1.355 39.840 38.487 -0.002 0.000 1.413 900 N HN 0.254 nan 8.380 nan 0.000 0.478 901 L N 2.292 123.662 121.223 0.244 0.000 2.418 901 L HA 0.421 4.761 4.340 0.000 0.000 0.265 901 L C 0.042 177.138 176.870 0.376 0.000 1.143 901 L CA -0.606 54.416 54.840 0.304 0.000 0.809 901 L CB 0.898 43.121 42.059 0.273 0.000 1.124 901 L HN 0.376 nan 8.230 nan 0.000 0.456 902 L N 3.110 124.537 121.223 0.341 0.000 2.307 902 L HA 0.339 4.679 4.340 0.000 0.000 0.284 902 L C -0.373 176.572 176.870 0.124 0.000 1.023 902 L CA -0.921 54.074 54.840 0.259 0.000 0.810 902 L CB 1.891 44.086 42.059 0.226 0.000 1.231 902 L HN 0.362 nan 8.230 nan 0.000 0.423 903 L N 4.574 125.728 121.223 -0.115 0.000 2.433 903 L HA 0.202 4.542 4.340 0.000 0.000 0.275 903 L C 0.177 176.947 176.870 -0.168 0.000 1.128 903 L CA 0.808 55.366 54.840 -0.470 0.000 0.875 903 L CB -0.731 40.975 42.059 -0.587 0.000 1.171 903 L HN 0.583 nan 8.230 nan 0.000 0.463 904 D N 0.000 120.326 120.400 -0.123 0.000 6.856 904 D HA 0.000 4.640 4.640 0.000 0.000 0.175 904 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 904 D CB 0.000 40.776 40.800 -0.041 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683