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 2qon_1_A DATA FIRST_RESID 595 DATA SEQUENCE TFVXXXXXXX XXXTVHEFAK ELDATNISID KVVGAGEFGE VCSGRLKLPS DATA SEQUENCE KKEISVAIKT LKVGYTEKQR RDFLGEASIM GQFDHPNIIR LEGVVTKSKP DATA SEQUENCE VMIVTEXMEN GSLDSFLRKH DAQFTVIQLV GMLRGIASGM KYLSDMGAVH DATA SEQUENCE RDLAARNILI NSNLVCKVSD FGLSRXXXXX XXXXXXXXXX XIPIRWTSPE DATA SEQUENCE AIAYRKFTSA SDVWSYGIVL WEVMSYGERP YWEMSNQDVI KAVDEGYRLP DATA SEQUENCE PPMDCPAALY QLMLDCWQKD RNNRPKFEQI VSILDKLIRN PGSLKIITSA DATA SEQUENCE XXXPSNLLLD Q 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 0.000 174.683 174.700 -0.028 0.000 1.109 595 T CA 0.000 62.102 62.100 0.003 0.000 1.349 595 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 596 F N 3.470 123.337 119.950 -0.139 0.000 2.502 596 F HA 0.602 5.129 4.527 -0.000 0.000 0.371 596 F C 0.409 176.125 175.800 -0.141 0.000 1.083 596 F CA -0.183 57.698 58.000 -0.200 0.000 1.174 596 F CB 0.540 39.485 39.000 -0.091 0.000 1.096 596 F HN 0.071 nan 8.300 nan 0.000 0.545 609 V N 2.132 121.973 119.914 -0.122 0.000 2.320 609 V HA 0.273 4.393 4.120 0.000 0.000 0.268 609 V C 0.196 176.159 176.094 -0.220 0.000 1.021 609 V CA -0.547 61.664 62.300 -0.149 0.000 0.813 609 V CB 0.235 32.002 31.823 -0.093 0.000 1.054 609 V HN 1.032 nan 8.190 nan 0.000 0.444 610 H N 0.979 119.979 119.070 -0.118 0.000 2.543 610 H HA 0.031 4.587 4.556 -0.000 0.000 0.269 610 H C 1.927 177.142 175.328 -0.190 0.000 1.005 610 H CA 0.770 56.748 56.048 -0.116 0.000 1.146 610 H CB 0.405 30.112 29.762 -0.091 0.000 1.353 610 H HN 0.708 nan 8.280 nan 0.000 0.595 611 E N 0.170 120.222 120.200 -0.246 0.000 2.110 611 E HA -0.158 4.192 4.350 0.000 0.000 0.193 611 E C 0.125 176.348 176.600 -0.628 0.000 0.988 611 E CA 1.077 57.143 56.400 -0.557 0.000 0.804 611 E CB 0.167 29.299 29.700 -0.946 0.000 0.745 611 E HN 0.408 nan 8.360 nan 0.000 0.458 612 F N -0.749 119.143 119.950 -0.097 0.000 2.724 612 F HA 0.455 4.982 4.527 -0.000 0.000 0.310 612 F C -0.135 175.602 175.800 -0.105 0.000 1.107 612 F CA -0.240 57.690 58.000 -0.118 0.000 1.218 612 F CB 1.336 40.230 39.000 -0.177 0.000 1.042 612 F HN -0.058 nan 8.300 nan 0.000 0.540 613 A N 0.795 123.637 122.820 0.036 0.000 2.408 613 A HA 0.505 4.825 4.320 0.000 0.000 0.295 613 A C -0.539 177.081 177.584 0.061 0.000 1.040 613 A CA -0.845 51.194 52.037 0.003 0.000 0.707 613 A CB 1.116 20.056 19.000 -0.099 0.000 1.235 613 A HN 0.086 nan 8.150 nan 0.000 0.418 614 K N 1.630 122.066 120.400 0.060 0.000 2.350 614 K HA 0.203 4.523 4.320 0.000 0.000 0.279 614 K C -0.172 176.499 176.600 0.118 0.000 1.027 614 K CA -0.027 56.309 56.287 0.081 0.000 0.969 614 K CB 0.537 33.063 32.500 0.042 0.000 0.954 614 K HN 0.668 nan 8.250 nan 0.000 0.474 615 E N 4.647 124.933 120.200 0.143 0.000 2.180 615 E HA 0.132 4.482 4.350 0.000 0.000 0.283 615 E C -0.987 175.646 176.600 0.053 0.000 1.061 615 E CA -0.175 56.300 56.400 0.125 0.000 0.861 615 E CB 0.379 30.093 29.700 0.022 0.000 1.056 615 E HN 0.446 nan 8.360 nan 0.000 0.407 616 L N 3.238 124.492 121.223 0.052 0.000 2.357 616 L HA 0.331 4.671 4.340 0.000 0.000 0.273 616 L C 0.360 177.246 176.870 0.027 0.000 1.080 616 L CA -0.867 53.993 54.840 0.032 0.000 0.803 616 L CB 0.990 43.067 42.059 0.031 0.000 1.174 616 L HN 0.536 nan 8.230 nan 0.000 0.443 617 D N 1.266 121.677 120.400 0.018 0.000 2.317 617 D HA 0.201 4.841 4.640 0.000 0.000 0.252 617 D C 0.703 177.015 176.300 0.019 0.000 1.174 617 D CA -0.123 53.886 54.000 0.015 0.000 0.866 617 D CB 2.012 42.818 40.800 0.009 0.000 1.127 617 D HN 0.602 nan 8.370 nan 0.000 0.467 618 A N 3.090 125.923 122.820 0.022 0.000 2.076 618 A HA -0.179 4.141 4.320 0.000 0.000 0.220 618 A C 2.006 179.603 177.584 0.020 0.000 1.160 618 A CA 2.046 54.097 52.037 0.024 0.000 0.653 618 A CB -0.760 18.257 19.000 0.027 0.000 0.801 618 A HN 0.712 nan 8.150 nan 0.000 0.455 619 T N -2.415 112.149 114.554 0.016 0.000 2.962 619 T HA -0.122 4.228 4.350 0.000 0.000 0.270 619 T C 1.241 175.949 174.700 0.013 0.000 1.088 619 T CA 1.627 63.735 62.100 0.014 0.000 1.127 619 T CB -0.704 68.170 68.868 0.010 0.000 0.883 619 T HN 0.641 nan 8.240 nan 0.000 0.493 620 N N 0.158 118.866 118.700 0.014 0.000 2.398 620 N HA 0.315 5.055 4.740 0.000 0.000 0.188 620 N C -0.340 175.179 175.510 0.016 0.000 1.122 620 N CA -0.054 53.004 53.050 0.014 0.000 0.866 620 N CB 0.100 38.595 38.487 0.013 0.000 0.970 620 N HN 0.449 nan 8.380 nan 0.000 0.462 621 I N 0.628 121.210 120.570 0.019 0.000 2.404 621 I HA 0.225 4.395 4.170 0.000 0.000 0.293 621 I C -0.408 175.722 176.117 0.022 0.000 0.992 621 I CA -0.634 60.680 61.300 0.022 0.000 1.149 621 I CB 1.638 39.655 38.000 0.027 0.000 1.315 621 I HN -0.068 nan 8.210 nan 0.000 0.446 622 S N 6.585 122.299 115.700 0.022 0.000 2.538 622 S HA 0.671 5.141 4.470 0.000 0.000 0.288 622 S C -0.801 173.813 174.600 0.024 0.000 1.108 622 S CA -0.820 57.393 58.200 0.022 0.000 0.971 622 S CB 1.590 64.800 63.200 0.018 0.000 1.041 622 S HN 0.429 nan 8.310 nan 0.000 0.483 623 I N 2.635 123.220 120.570 0.025 0.000 2.331 623 I HA 0.321 4.491 4.170 0.000 0.000 0.292 623 I C -0.163 175.968 176.117 0.025 0.000 0.998 623 I CA -0.493 60.824 61.300 0.028 0.000 1.267 623 I CB 1.422 39.440 38.000 0.030 0.000 1.386 623 I HN 0.726 nan 8.210 nan 0.000 0.476 624 D N 4.170 124.585 120.400 0.025 0.000 2.423 624 D HA 0.119 4.759 4.640 0.000 0.000 0.212 624 D C 0.288 176.603 176.300 0.024 0.000 1.060 624 D CA 0.715 54.729 54.000 0.023 0.000 0.872 624 D CB 0.713 41.526 40.800 0.022 0.000 1.012 624 D HN 0.399 nan 8.370 nan 0.000 0.503 625 K N 0.569 120.985 120.400 0.026 0.000 2.582 625 K HA 0.238 4.558 4.320 0.000 0.000 0.259 625 K C -1.849 174.769 176.600 0.031 0.000 0.973 625 K CA -0.362 55.941 56.287 0.028 0.000 0.880 625 K CB 1.704 34.220 32.500 0.028 0.000 1.310 625 K HN -0.299 nan 8.250 nan 0.000 0.443 626 V N 4.897 124.829 119.914 0.030 0.000 2.432 626 V HA 0.125 4.245 4.120 0.000 0.000 0.275 626 V C 1.131 177.245 176.094 0.033 0.000 1.043 626 V CA -0.365 61.955 62.300 0.033 0.000 0.925 626 V CB 1.334 33.175 31.823 0.030 0.000 0.985 626 V HN 0.715 nan 8.190 nan 0.000 0.466 627 V N 4.041 123.977 119.914 0.037 0.000 2.326 627 V HA 0.420 4.540 4.120 0.000 0.000 0.238 627 V C 1.227 177.342 176.094 0.036 0.000 1.038 627 V CA 1.829 64.152 62.300 0.038 0.000 1.032 627 V CB -0.230 31.619 31.823 0.042 0.000 0.675 627 V HN 1.042 nan 8.190 nan 0.000 0.467 628 G N -1.563 107.260 108.800 0.037 0.000 2.512 628 G HA2 0.586 4.546 3.960 0.000 0.000 0.186 628 G HA3 0.586 4.546 3.960 0.000 0.000 0.186 628 G C -1.253 173.667 174.900 0.034 0.000 1.189 628 G CA 0.107 45.227 45.100 0.032 0.000 0.994 628 G HN 0.600 nan 8.290 nan 0.000 0.506 629 A N -0.988 121.849 122.820 0.028 0.000 2.294 629 A HA 0.934 5.254 4.320 0.000 0.000 0.330 629 A C 0.414 178.016 177.584 0.029 0.000 1.133 629 A CA 0.422 52.474 52.037 0.025 0.000 0.836 629 A CB 1.237 20.243 19.000 0.011 0.000 1.190 629 A HN 2.002 nan 8.150 nan 0.000 0.492 630 G N -1.239 107.581 108.800 0.033 0.000 3.042 630 G HA2 0.466 4.426 3.960 0.000 0.000 0.278 630 G HA3 0.466 4.426 3.960 0.000 0.000 0.278 630 G C 0.398 175.284 174.900 -0.022 0.000 1.371 630 G CA 0.200 45.326 45.100 0.042 0.000 1.009 630 G HN 0.783 nan 8.290 nan 0.000 0.523 631 E N -1.080 119.072 120.200 -0.080 0.000 2.118 631 E HA -0.115 4.235 4.350 0.000 0.000 0.195 631 E C 1.138 177.438 176.600 -0.501 0.000 0.992 631 E CA 1.420 57.615 56.400 -0.341 0.000 0.804 631 E CB -0.098 29.284 29.700 -0.531 0.000 0.741 631 E HN 0.403 nan 8.360 nan 0.000 0.458 632 F N -1.223 118.736 119.950 0.014 0.000 2.720 632 F HA 0.379 4.906 4.527 -0.000 0.000 0.301 632 F C 1.007 176.695 175.800 -0.186 0.000 1.103 632 F CA 0.429 58.367 58.000 -0.102 0.000 1.291 632 F CB 1.601 40.498 39.000 -0.172 0.000 1.086 632 F HN 0.139 nan 8.300 nan 0.000 0.592 633 G N -0.516 108.299 108.800 0.025 0.000 2.452 633 G HA2 0.131 4.091 3.960 0.000 0.000 0.224 633 G HA3 0.131 4.091 3.960 0.000 0.000 0.224 633 G C -1.308 173.610 174.900 0.030 0.000 1.208 633 G CA -0.952 44.144 45.100 -0.006 0.000 0.946 633 G HN -0.095 nan 8.290 nan 0.000 0.481 634 E N -0.437 119.782 120.200 0.033 0.000 2.349 634 E HA 0.477 4.827 4.350 0.000 0.000 0.265 634 E C -0.239 176.408 176.600 0.078 0.000 1.064 634 E CA -0.465 55.964 56.400 0.048 0.000 0.886 634 E CB 2.366 32.089 29.700 0.039 0.000 1.036 634 E HN 0.882 nan 8.360 nan 0.000 0.413 635 V N -0.727 119.230 119.914 0.072 0.000 2.540 635 V HA 0.696 4.816 4.120 0.000 0.000 0.302 635 V C -0.137 175.995 176.094 0.062 0.000 1.035 635 V CA -0.773 61.575 62.300 0.081 0.000 0.873 635 V CB 0.592 32.464 31.823 0.083 0.000 0.992 635 V HN 0.964 nan 8.190 nan 0.000 0.428 636 C N 2.454 121.791 119.300 0.063 0.000 3.340 636 C HA 1.028 5.488 4.460 0.000 0.000 0.333 636 C C -0.048 174.970 174.990 0.047 0.000 1.464 636 C CA 0.162 59.211 59.018 0.050 0.000 1.337 636 C CB 1.250 29.018 27.740 0.047 0.000 1.740 636 C HN 1.713 nan 8.230 nan 0.000 0.450 637 S N 0.063 115.787 115.700 0.039 0.000 2.627 637 S HA 1.026 5.496 4.470 0.000 0.000 0.283 637 S C -0.340 174.279 174.600 0.031 0.000 1.127 637 S CA 0.254 58.475 58.200 0.034 0.000 0.863 637 S CB 1.459 64.678 63.200 0.031 0.000 1.121 637 S HN 2.729 nan 8.310 nan 0.000 0.479 638 G N 0.622 109.438 108.800 0.027 0.000 2.435 638 G HA2 0.563 4.523 3.960 0.000 0.000 0.296 638 G HA3 0.563 4.523 3.960 0.000 0.000 0.296 638 G C -2.024 172.888 174.900 0.021 0.000 1.240 638 G CA -0.898 44.217 45.100 0.025 0.000 0.872 638 G HN 0.697 nan 8.290 nan 0.000 0.480 639 R N -0.783 119.729 120.500 0.020 0.000 2.744 639 R HA 0.697 5.037 4.340 0.000 0.000 0.279 639 R C -1.751 174.560 176.300 0.017 0.000 0.977 639 R CA -0.780 55.331 56.100 0.017 0.000 0.906 639 R CB 2.034 32.342 30.300 0.015 0.000 1.197 639 R HN 0.568 nan 8.270 nan 0.000 0.463 640 L N 1.362 122.594 121.223 0.015 0.000 2.356 640 L HA 0.449 4.789 4.340 0.000 0.000 0.277 640 L C -0.529 176.348 176.870 0.012 0.000 0.996 640 L CA -0.394 54.455 54.840 0.015 0.000 0.822 640 L CB 1.523 43.591 42.059 0.015 0.000 1.256 640 L HN 0.491 nan 8.230 nan 0.000 0.413 641 K N 5.242 125.649 120.400 0.011 0.000 2.285 641 K HA 0.483 4.803 4.320 0.000 0.000 0.286 641 K C -0.802 175.803 176.600 0.008 0.000 1.072 641 K CA -0.402 55.891 56.287 0.009 0.000 0.913 641 K CB 0.419 32.924 32.500 0.008 0.000 1.067 641 K HN 0.706 nan 8.250 nan 0.000 0.479 642 L N 6.049 127.276 121.223 0.006 0.000 2.466 642 L HA 0.202 4.542 4.340 0.000 0.000 0.257 642 L C -1.433 175.440 176.870 0.004 0.000 1.189 642 L CA -1.970 52.873 54.840 0.005 0.000 0.813 642 L CB 0.452 42.514 42.059 0.004 0.000 1.118 642 L HN 0.582 nan 8.230 nan 0.000 0.471 643 P HA -0.162 nan 4.420 nan 0.000 0.218 643 P C 1.351 178.651 177.300 0.001 0.000 1.148 643 P CA 1.185 64.286 63.100 0.002 0.000 0.822 643 P CB 0.111 31.811 31.700 0.001 0.000 0.784 644 S N -1.546 114.154 115.700 0.000 0.000 2.603 644 S HA -0.018 4.452 4.470 0.000 0.000 0.229 644 S C 0.907 175.507 174.600 0.000 0.000 0.972 644 S CA 0.447 58.647 58.200 -0.000 0.000 0.935 644 S CB -0.788 62.412 63.200 -0.001 0.000 0.769 644 S HN 0.004 nan 8.310 nan 0.000 0.536 645 K N -0.610 119.791 120.400 0.001 0.000 3.553 645 K HA -0.177 4.143 4.320 0.000 0.000 0.303 645 K C 0.106 176.708 176.600 0.003 0.000 1.327 645 K CA 1.375 57.663 56.287 0.002 0.000 0.983 645 K CB -2.065 30.436 32.500 0.002 0.000 1.275 645 K HN 0.719 nan 8.250 nan 0.000 0.453 646 K N 2.210 122.611 120.400 0.002 0.000 2.436 646 K HA 0.075 4.395 4.320 0.000 0.000 0.275 646 K C -0.447 176.155 176.600 0.003 0.000 0.999 646 K CA 0.465 56.753 56.287 0.002 0.000 0.980 646 K CB 0.430 32.930 32.500 0.000 0.000 0.919 646 K HN 0.087 nan 8.250 nan 0.000 0.484 647 E N 4.344 124.546 120.200 0.004 0.000 2.166 647 E HA 0.327 4.677 4.350 0.000 0.000 0.275 647 E C -0.502 176.101 176.600 0.005 0.000 0.941 647 E CA -0.669 55.734 56.400 0.006 0.000 0.784 647 E CB 1.297 31.001 29.700 0.007 0.000 1.115 647 E HN 0.519 nan 8.360 nan 0.000 0.399 648 I N -1.685 118.889 120.570 0.007 0.000 2.892 648 I HA 0.560 4.730 4.170 0.000 0.000 0.306 648 I C -0.211 175.911 176.117 0.009 0.000 1.078 648 I CA -1.038 60.266 61.300 0.006 0.000 1.032 648 I CB 2.162 40.165 38.000 0.005 0.000 1.229 648 I HN 0.184 nan 8.210 nan 0.000 0.435 649 S N 2.369 118.074 115.700 0.008 0.000 2.580 649 S HA 0.613 5.083 4.470 0.000 0.000 0.274 649 S C -0.154 174.453 174.600 0.012 0.000 1.329 649 S CA -0.551 57.656 58.200 0.010 0.000 1.036 649 S CB 1.352 64.557 63.200 0.009 0.000 0.919 649 S HN 0.630 nan 8.310 nan 0.000 0.515 650 V N -0.637 119.286 119.914 0.016 0.000 3.114 650 V HA 0.967 5.087 4.120 0.000 0.000 0.308 650 V C -0.412 175.697 176.094 0.025 0.000 1.168 650 V CA -1.419 60.893 62.300 0.020 0.000 1.015 650 V CB 1.383 33.219 31.823 0.021 0.000 1.050 650 V HN 0.912 nan 8.190 nan 0.000 0.433 651 A N 3.245 126.082 122.820 0.028 0.000 2.309 651 A HA 0.908 5.228 4.320 0.000 0.000 0.298 651 A C -0.487 177.123 177.584 0.043 0.000 1.165 651 A CA -0.566 51.493 52.037 0.036 0.000 0.821 651 A CB 0.302 19.324 19.000 0.036 0.000 1.102 651 A HN 0.928 nan 8.150 nan 0.000 0.500 652 I N 1.928 122.531 120.570 0.055 0.000 2.466 652 I HA 0.350 4.520 4.170 0.000 0.000 0.289 652 I C -0.252 175.926 176.117 0.101 0.000 1.026 652 I CA -0.362 60.979 61.300 0.069 0.000 1.078 652 I CB 2.228 40.264 38.000 0.061 0.000 1.249 652 I HN 0.596 nan 8.210 nan 0.000 0.429 653 K N 4.018 124.505 120.400 0.145 0.000 2.259 653 K HA 0.669 4.989 4.320 0.000 0.000 0.252 653 K C -0.618 176.180 176.600 0.330 0.000 0.936 653 K CA -0.720 55.713 56.287 0.243 0.000 0.810 653 K CB 2.612 35.309 32.500 0.328 0.000 1.143 653 K HN 0.706 nan 8.250 nan 0.000 0.427 654 T N -0.791 113.891 114.554 0.214 0.000 2.932 654 T HA 0.459 4.809 4.350 0.000 0.000 0.289 654 T C -0.683 173.869 174.700 -0.246 0.000 1.039 654 T CA -0.975 61.172 62.100 0.078 0.000 1.024 654 T CB 1.192 70.082 68.868 0.036 0.000 1.090 654 T HN 0.287 nan 8.240 nan 0.000 0.496 655 L N 2.842 123.783 121.223 -0.470 0.000 2.265 655 L HA 0.405 4.745 4.340 0.000 0.000 0.288 655 L C 0.584 177.347 176.870 -0.178 0.000 1.058 655 L CA -0.555 53.907 54.840 -0.629 0.000 0.809 655 L CB 0.428 41.998 42.059 -0.814 0.000 1.179 655 L HN 0.881 nan 8.230 nan 0.000 0.429 656 K N 3.829 124.181 120.400 -0.080 0.000 2.559 656 K HA 0.092 4.412 4.320 0.000 0.000 0.279 656 K C -0.528 176.147 176.600 0.124 0.000 0.967 656 K CA -0.532 55.772 56.287 0.028 0.000 1.000 656 K CB -0.033 32.489 32.500 0.036 0.000 0.890 656 K HN 0.381 nan 8.250 nan 0.000 0.501 657 V N 2.487 122.451 119.914 0.082 0.000 2.763 657 V HA 0.184 4.304 4.120 0.000 0.000 0.306 657 V C 1.505 177.609 176.094 0.016 0.000 1.059 657 V CA 1.158 63.500 62.300 0.071 0.000 1.138 657 V CB 0.333 32.175 31.823 0.030 0.000 0.940 657 V HN 1.105 nan 8.190 nan 0.000 0.489 658 G N 3.451 112.191 108.800 -0.101 0.000 2.147 658 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 658 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 658 G C -0.083 174.710 174.900 -0.178 0.000 1.005 658 G CA 0.231 45.224 45.100 -0.178 0.000 0.713 658 G HN 1.317 nan 8.290 nan 0.000 0.515 659 Y N 0.898 121.193 120.300 -0.009 0.000 2.652 659 Y HA 0.487 5.038 4.550 0.000 0.000 0.344 659 Y C 1.042 176.950 175.900 0.013 0.000 1.254 659 Y CA -0.468 57.632 58.100 0.000 0.000 1.480 659 Y CB -0.087 38.361 38.460 -0.021 0.000 1.345 659 Y HN 0.497 nan 8.280 nan 0.000 0.617 660 T N -0.644 114.022 114.554 0.187 0.000 2.874 660 T HA 0.196 4.546 4.350 0.000 0.000 0.281 660 T C 0.710 175.559 174.700 0.248 0.000 0.994 660 T CA -0.669 61.512 62.100 0.135 0.000 1.015 660 T CB 1.236 70.166 68.868 0.102 0.000 1.028 660 T HN 0.716 nan 8.240 nan 0.000 0.523 661 E N 0.431 120.733 120.200 0.170 0.000 2.153 661 E HA -0.104 4.246 4.350 0.000 0.000 0.194 661 E C 1.907 178.583 176.600 0.126 0.000 0.988 661 E CA 0.952 57.453 56.400 0.168 0.000 0.811 661 E CB -0.267 29.498 29.700 0.109 0.000 0.746 661 E HN 0.791 nan 8.360 nan 0.000 0.466 662 K N 0.914 121.384 120.400 0.117 0.000 2.026 662 K HA -0.190 4.130 4.320 0.000 0.000 0.208 662 K C 2.126 178.810 176.600 0.140 0.000 1.048 662 K CA 1.399 57.752 56.287 0.110 0.000 0.929 662 K CB 0.033 32.598 32.500 0.107 0.000 0.713 662 K HN 0.089 nan 8.250 nan 0.000 0.439 663 Q N -0.055 119.862 119.800 0.195 0.000 2.096 663 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 663 Q C 2.292 178.306 176.000 0.023 0.000 0.982 663 Q CA 1.627 57.587 55.803 0.260 0.000 0.850 663 Q CB -0.121 28.812 28.738 0.326 0.000 0.901 663 Q HN 0.270 nan 8.270 nan 0.000 0.422 664 R N 0.688 121.193 120.500 0.009 0.000 2.073 664 R HA -0.113 4.227 4.340 0.000 0.000 0.234 664 R C 2.196 178.452 176.300 -0.072 0.000 1.134 664 R CA 1.256 57.280 56.100 -0.127 0.000 0.952 664 R CB 0.044 30.253 30.300 -0.153 0.000 0.850 664 R HN 0.141 nan 8.270 nan 0.000 0.433 665 R N 0.123 120.608 120.500 -0.025 0.000 2.081 665 R HA -0.120 4.220 4.340 0.000 0.000 0.235 665 R C 1.690 177.950 176.300 -0.067 0.000 1.131 665 R CA 1.739 57.819 56.100 -0.032 0.000 0.960 665 R CB -0.204 30.099 30.300 0.005 0.000 0.856 665 R HN 0.318 nan 8.270 nan 0.000 0.436 666 D N -0.194 120.162 120.400 -0.074 0.000 2.183 666 D HA -0.122 4.518 4.640 0.000 0.000 0.203 666 D C 1.472 177.570 176.300 -0.338 0.000 0.969 666 D CA 0.718 54.657 54.000 -0.101 0.000 0.842 666 D CB -0.193 40.660 40.800 0.087 0.000 0.957 666 D HN 0.062 nan 8.370 nan 0.000 0.484 667 F N 1.298 120.764 119.950 -0.806 0.000 2.060 667 F HA -0.052 4.475 4.527 0.000 0.000 0.295 667 F C 2.003 177.559 175.800 -0.406 0.000 1.120 667 F CA 1.187 58.646 58.000 -0.903 0.000 1.205 667 F CB -0.365 38.122 39.000 -0.854 0.000 0.986 667 F HN -0.140 nan 8.300 nan 0.000 0.470 668 L N -0.388 120.655 121.223 -0.300 0.000 2.291 668 L HA -0.029 4.311 4.340 0.000 0.000 0.214 668 L C 2.667 179.395 176.870 -0.236 0.000 1.120 668 L CA 0.878 55.533 54.840 -0.308 0.000 0.799 668 L CB -1.390 40.560 42.059 -0.182 0.000 0.925 668 L HN 0.345 nan 8.230 nan 0.000 0.446 669 G N -0.470 108.224 108.800 -0.177 0.000 2.421 669 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 669 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 669 G C 1.487 176.331 174.900 -0.094 0.000 1.171 669 G CA 0.339 45.374 45.100 -0.108 0.000 0.775 669 G HN 0.257 nan 8.290 nan 0.000 0.543 670 E N 1.059 121.192 120.200 -0.112 0.000 2.118 670 E HA -0.137 4.213 4.350 0.000 0.000 0.195 670 E C 2.814 179.370 176.600 -0.073 0.000 0.992 670 E CA 1.206 57.577 56.400 -0.048 0.000 0.804 670 E CB -0.325 29.355 29.700 -0.033 0.000 0.741 670 E HN 0.300 nan 8.360 nan 0.000 0.458 671 A N 0.993 123.709 122.820 -0.174 0.000 1.902 671 A HA -0.198 4.122 4.320 0.000 0.000 0.217 671 A C 2.408 179.919 177.584 -0.122 0.000 1.181 671 A CA 2.408 54.351 52.037 -0.158 0.000 0.623 671 A CB -0.822 18.040 19.000 -0.229 0.000 0.818 671 A HN 0.454 nan 8.150 nan 0.000 0.443 672 S N 0.035 115.669 115.700 -0.111 0.000 2.400 672 S HA -0.158 4.312 4.470 0.000 0.000 0.232 672 S C 1.829 176.357 174.600 -0.120 0.000 1.025 672 S CA 1.573 59.744 58.200 -0.048 0.000 0.993 672 S CB -0.723 62.461 63.200 -0.027 0.000 0.808 672 S HN 0.488 nan 8.310 nan 0.000 0.478 673 I N 1.125 121.616 120.570 -0.132 0.000 2.193 673 I HA -0.079 4.091 4.170 0.000 0.000 0.240 673 I C 2.799 178.697 176.117 -0.364 0.000 1.084 673 I CA 1.598 62.800 61.300 -0.162 0.000 1.365 673 I CB -0.335 37.676 38.000 0.019 0.000 1.064 673 I HN 0.327 nan 8.210 nan 0.000 0.410 674 M N 0.845 120.261 119.600 -0.306 0.000 2.149 674 M HA -0.150 4.330 4.480 0.000 0.000 0.261 674 M C 2.079 178.262 176.300 -0.195 0.000 1.064 674 M CA 2.209 57.332 55.300 -0.294 0.000 1.102 674 M CB -0.472 32.095 32.600 -0.054 0.000 1.369 674 M HN 0.284 nan 8.290 nan 0.000 0.408 675 G N -0.174 108.505 108.800 -0.203 0.000 2.498 675 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 675 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 675 G C 1.224 175.944 174.900 -0.300 0.000 1.119 675 G CA 0.412 45.425 45.100 -0.144 0.000 0.766 675 G HN 0.637 nan 8.290 nan 0.000 0.552 676 Q N -0.861 118.504 119.800 -0.724 0.000 2.369 676 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 676 Q C -0.354 175.153 176.000 -0.822 0.000 0.963 676 Q CA 0.278 55.429 55.803 -1.086 0.000 0.894 676 Q CB 0.141 27.960 28.738 -1.531 0.000 0.965 676 Q HN 0.509 nan 8.270 nan 0.000 0.475 677 F N 0.421 120.305 119.950 -0.110 0.000 2.444 677 F HA 0.300 4.827 4.527 -0.000 0.000 0.342 677 F C -0.141 175.721 175.800 0.104 0.000 1.121 677 F CA -1.694 56.355 58.000 0.082 0.000 0.997 677 F CB 1.289 40.307 39.000 0.030 0.000 1.130 677 F HN -0.254 nan 8.300 nan 0.000 0.454 678 D N 2.774 123.367 120.400 0.322 0.000 2.420 678 D HA 0.189 4.829 4.640 0.000 0.000 0.255 678 D C -1.392 174.927 176.300 0.031 0.000 1.185 678 D CA -0.037 54.041 54.000 0.131 0.000 0.904 678 D CB 0.275 41.112 40.800 0.061 0.000 1.102 678 D HN 0.613 nan 8.370 nan 0.000 0.534 679 H N 3.498 122.533 119.070 -0.059 0.000 3.085 679 H HA 0.243 4.799 4.556 0.000 0.000 0.356 679 H C -2.225 173.060 175.328 -0.072 0.000 1.178 679 H CA -1.289 54.659 56.048 -0.167 0.000 1.214 679 H CB 2.594 32.234 29.762 -0.203 0.000 1.881 679 H HN 0.077 nan 8.280 nan 0.000 0.538 680 P HA -0.054 nan 4.420 nan 0.000 0.222 680 P C 0.415 177.731 177.300 0.028 0.000 1.147 680 P CA 0.957 63.963 63.100 -0.156 0.000 0.790 680 P CB 0.486 32.034 31.700 -0.253 0.000 0.780 681 N N -0.566 118.305 118.700 0.284 0.000 2.234 681 N HA 0.204 4.944 4.740 0.000 0.000 0.227 681 N C 0.137 175.735 175.510 0.148 0.000 1.151 681 N CA 0.013 53.184 53.050 0.201 0.000 0.865 681 N CB 1.051 39.645 38.487 0.177 0.000 1.066 681 N HN 0.252 nan 8.380 nan 0.000 0.515 682 I N 1.364 122.050 120.570 0.193 0.000 2.465 682 I HA 0.300 4.470 4.170 0.000 0.000 0.291 682 I C 0.240 176.463 176.117 0.176 0.000 1.014 682 I CA -0.825 60.582 61.300 0.178 0.000 1.093 682 I CB 2.220 40.343 38.000 0.205 0.000 1.267 682 I HN -0.227 nan 8.210 nan 0.000 0.431 683 I N 5.313 125.994 120.570 0.185 0.000 2.741 683 I HA -0.038 4.132 4.170 0.000 0.000 0.288 683 I C 0.878 177.084 176.117 0.148 0.000 1.192 683 I CA 0.568 61.955 61.300 0.144 0.000 1.426 683 I CB -0.114 37.971 38.000 0.141 0.000 1.367 683 I HN 0.640 nan 8.210 nan 0.000 0.563 684 R N 5.970 126.525 120.500 0.093 0.000 2.347 684 R HA 0.207 4.547 4.340 0.000 0.000 0.304 684 R C -0.643 175.692 176.300 0.058 0.000 1.072 684 R CA -0.745 55.398 56.100 0.072 0.000 0.980 684 R CB 0.589 30.916 30.300 0.044 0.000 0.986 684 R HN 0.426 nan 8.270 nan 0.000 0.448 685 L N 4.986 126.238 121.223 0.048 0.000 2.315 685 L HA 0.119 4.459 4.340 0.000 0.000 0.283 685 L C 0.766 177.647 176.870 0.017 0.000 1.089 685 L CA 0.489 55.342 54.840 0.023 0.000 0.833 685 L CB 1.119 43.179 42.059 0.002 0.000 1.170 685 L HN 0.740 nan 8.230 nan 0.000 0.442 686 E N 3.661 123.869 120.200 0.014 0.000 2.112 686 E HA 0.251 4.601 4.350 0.000 0.000 0.190 686 E C 0.733 177.340 176.600 0.012 0.000 0.979 686 E CA 0.842 57.251 56.400 0.014 0.000 0.814 686 E CB 0.240 29.949 29.700 0.015 0.000 0.762 686 E HN 0.852 nan 8.360 nan 0.000 0.460 687 G N -0.436 108.366 108.800 0.004 0.000 2.324 687 G HA2 0.307 4.267 3.960 0.000 0.000 0.293 687 G HA3 0.307 4.267 3.960 0.000 0.000 0.293 687 G C -1.251 173.642 174.900 -0.012 0.000 1.297 687 G CA -0.317 44.786 45.100 0.005 0.000 0.853 687 G HN 0.152 nan 8.290 nan 0.000 0.535 688 V N -2.715 117.196 119.914 -0.004 0.000 3.001 688 V HA 0.914 5.034 4.120 0.000 0.000 0.314 688 V C -0.478 175.643 176.094 0.045 0.000 1.099 688 V CA -1.154 61.139 62.300 -0.012 0.000 0.989 688 V CB 1.791 33.562 31.823 -0.087 0.000 1.040 688 V HN 1.076 nan 8.190 nan 0.000 0.434 689 V N 2.807 122.750 119.914 0.049 0.000 2.350 689 V HA 0.480 4.600 4.120 0.000 0.000 0.285 689 V C 1.035 177.171 176.094 0.070 0.000 1.014 689 V CA 0.590 62.929 62.300 0.066 0.000 0.831 689 V CB 0.901 32.757 31.823 0.056 0.000 1.000 689 V HN 1.203 nan 8.190 nan 0.000 0.433 690 T N 0.171 114.782 114.554 0.095 0.000 2.959 690 T HA 0.173 4.523 4.350 0.000 0.000 0.254 690 T C 1.140 175.885 174.700 0.076 0.000 1.003 690 T CA -0.142 62.011 62.100 0.089 0.000 0.950 690 T CB 0.137 69.092 68.868 0.146 0.000 1.090 690 T HN 0.425 nan 8.240 nan 0.000 0.503 691 K N 1.987 122.425 120.400 0.064 0.000 2.444 691 K HA 0.230 4.550 4.320 0.000 0.000 0.193 691 K C 0.478 177.101 176.600 0.039 0.000 1.024 691 K CA 0.181 56.492 56.287 0.040 0.000 1.077 691 K CB 0.343 32.852 32.500 0.015 0.000 0.833 691 K HN 0.562 nan 8.250 nan 0.000 0.517 692 S N -0.064 115.663 115.700 0.045 0.000 2.651 692 S HA 0.530 5.000 4.470 0.000 0.000 0.279 692 S C -1.084 173.549 174.600 0.054 0.000 1.148 692 S CA -1.052 57.175 58.200 0.045 0.000 0.837 692 S CB 2.389 65.611 63.200 0.037 0.000 1.138 692 S HN -0.069 nan 8.310 nan 0.000 0.478 693 K N 0.835 121.270 120.400 0.059 0.000 2.422 693 K HA 0.610 4.930 4.320 0.000 0.000 0.251 693 K C -2.896 173.740 176.600 0.061 0.000 0.933 693 K CA -1.843 54.489 56.287 0.074 0.000 0.798 693 K CB 1.398 33.966 32.500 0.113 0.000 1.238 693 K HN 0.504 nan 8.250 nan 0.000 0.428 694 P HA 0.057 nan 4.420 nan 0.000 0.268 694 P C -0.550 176.775 177.300 0.041 0.000 1.204 694 P CA -0.525 62.606 63.100 0.051 0.000 0.768 694 P CB 0.411 32.133 31.700 0.038 0.000 0.842 695 V N 3.920 123.840 119.914 0.009 0.000 2.763 695 V HA 0.082 4.202 4.120 0.000 0.000 0.306 695 V C 0.635 176.812 176.094 0.138 0.000 1.059 695 V CA 0.642 62.965 62.300 0.039 0.000 1.138 695 V CB -0.192 31.609 31.823 -0.036 0.000 0.940 695 V HN 0.529 nan 8.190 nan 0.000 0.489 696 M N 5.287 124.986 119.600 0.164 0.000 2.501 696 M HA 0.594 5.074 4.480 0.000 0.000 0.293 696 M C -1.187 175.175 176.300 0.102 0.000 1.192 696 M CA -0.373 55.035 55.300 0.180 0.000 0.886 696 M CB 2.664 35.326 32.600 0.104 0.000 1.710 696 M HN 0.372 nan 8.290 nan 0.000 0.457 697 I N 2.575 123.183 120.570 0.063 0.000 2.389 697 I HA 0.487 4.657 4.170 0.000 0.000 0.288 697 I C -0.952 175.160 176.117 -0.009 0.000 0.999 697 I CA -0.994 60.256 61.300 -0.083 0.000 1.129 697 I CB 1.872 39.680 38.000 -0.319 0.000 1.288 697 I HN 0.310 nan 8.210 nan 0.000 0.444 698 V N 5.190 125.099 119.914 -0.009 0.000 2.384 698 V HA 0.540 4.660 4.120 0.000 0.000 0.287 698 V C 0.230 176.330 176.094 0.009 0.000 1.020 698 V CA -0.350 61.958 62.300 0.013 0.000 0.850 698 V CB 1.640 33.475 31.823 0.019 0.000 0.987 698 V HN 0.901 nan 8.190 nan 0.000 0.436 699 T N 0.434 114.999 114.554 0.019 0.000 2.888 699 T HA 0.623 4.973 4.350 0.000 0.000 0.288 699 T C -0.162 174.554 174.700 0.026 0.000 1.063 699 T CA -0.736 61.379 62.100 0.025 0.000 1.010 699 T CB 1.994 70.883 68.868 0.035 0.000 1.214 699 T HN 0.619 nan 8.240 nan 0.000 0.533 703 E N 2.084 122.254 120.200 -0.051 0.000 2.153 703 E HA -0.100 4.250 4.350 0.000 0.000 0.194 703 E C 0.732 177.309 176.600 -0.039 0.000 0.988 703 E CA 1.775 58.156 56.400 -0.032 0.000 0.811 703 E CB 0.376 30.059 29.700 -0.027 0.000 0.746 703 E HN 0.743 nan 8.360 nan 0.000 0.466 704 N N -0.523 118.101 118.700 -0.126 0.000 2.280 704 N HA 0.138 4.878 4.740 0.000 0.000 0.192 704 N C 0.379 175.825 175.510 -0.106 0.000 1.109 704 N CA 0.039 52.975 53.050 -0.191 0.000 0.855 704 N CB 1.056 39.139 38.487 -0.672 0.000 0.974 704 N HN 0.251 nan 8.380 nan 0.000 0.482 705 G N 0.891 109.654 108.800 -0.061 0.000 2.562 705 G HA2 -0.323 3.637 3.960 0.000 0.000 0.250 705 G HA3 -0.323 3.637 3.960 0.000 0.000 0.250 705 G C -0.170 174.729 174.900 -0.003 0.000 1.269 705 G CA -0.174 44.926 45.100 0.000 0.000 0.919 705 G HN 0.386 nan 8.290 nan 0.000 0.574 706 S N -0.240 115.483 115.700 0.039 0.000 2.562 706 S HA 0.389 4.859 4.470 0.000 0.000 0.281 706 S C 1.403 176.055 174.600 0.087 0.000 1.333 706 S CA 0.327 58.550 58.200 0.037 0.000 1.052 706 S CB 1.673 64.895 63.200 0.037 0.000 0.884 706 S HN 1.802 nan 8.310 nan 0.000 0.506 707 L N 2.070 123.328 121.223 0.058 0.000 2.093 707 L HA -0.062 4.278 4.340 0.000 0.000 0.208 707 L C 2.191 179.161 176.870 0.168 0.000 1.085 707 L CA 2.242 57.146 54.840 0.107 0.000 0.755 707 L CB -1.044 41.035 42.059 0.033 0.000 0.904 707 L HN 0.969 nan 8.230 nan 0.000 0.435 708 D N -1.124 119.348 120.400 0.120 0.000 2.084 708 D HA -0.206 4.434 4.640 0.000 0.000 0.196 708 D C 1.944 178.335 176.300 0.152 0.000 0.985 708 D CA 1.748 55.826 54.000 0.131 0.000 0.826 708 D CB -0.743 40.131 40.800 0.122 0.000 0.978 708 D HN 0.506 nan 8.370 nan 0.000 0.456 709 S N 0.287 116.076 115.700 0.148 0.000 2.359 709 S HA -0.211 4.260 4.470 0.000 0.000 0.224 709 S C 2.123 176.843 174.600 0.201 0.000 1.035 709 S CA 1.001 59.290 58.200 0.147 0.000 1.018 709 S CB -1.321 61.954 63.200 0.125 0.000 0.876 709 S HN 0.323 nan 8.310 nan 0.000 0.448 710 F N 2.551 122.574 119.950 0.122 0.000 2.102 710 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 710 F C 2.018 178.007 175.800 0.314 0.000 1.105 710 F CA 1.233 59.358 58.000 0.209 0.000 1.239 710 F CB -0.408 38.698 39.000 0.178 0.000 0.991 710 F HN 0.138 nan 8.300 nan 0.000 0.474 711 L N -0.099 121.277 121.223 0.254 0.000 2.093 711 L HA -0.167 4.173 4.340 0.000 0.000 0.208 711 L C 2.591 179.577 176.870 0.193 0.000 1.085 711 L CA 1.151 56.130 54.840 0.232 0.000 0.755 711 L CB -0.636 41.532 42.059 0.181 0.000 0.904 711 L HN 0.072 nan 8.230 nan 0.000 0.435 712 R N 0.254 120.825 120.500 0.118 0.000 2.152 712 R HA -0.145 4.195 4.340 0.000 0.000 0.232 712 R C 1.987 178.253 176.300 -0.057 0.000 1.117 712 R CA 0.955 57.090 56.100 0.059 0.000 0.981 712 R CB -0.106 30.231 30.300 0.061 0.000 0.870 712 R HN 0.367 nan 8.270 nan 0.000 0.451 713 K N -0.503 119.797 120.400 -0.167 0.000 2.432 713 K HA -0.018 4.302 4.320 0.000 0.000 0.196 713 K C 0.328 176.496 176.600 -0.720 0.000 1.038 713 K CA 0.648 56.671 56.287 -0.441 0.000 0.986 713 K CB 0.325 32.490 32.500 -0.558 0.000 0.782 713 K HN 0.300 nan 8.250 nan 0.000 0.485 714 H N 0.083 119.042 119.070 -0.185 0.000 2.767 714 H HA 0.067 4.623 4.556 0.000 0.000 0.235 714 H C -0.973 174.168 175.328 -0.311 0.000 1.256 714 H CA -0.868 54.997 56.048 -0.304 0.000 0.957 714 H CB -0.075 29.393 29.762 -0.490 0.000 2.117 714 H HN 0.130 nan 8.280 nan 0.000 0.602 715 D N 1.035 121.287 120.400 -0.247 0.000 2.520 715 D HA 0.126 4.766 4.640 0.000 0.000 0.243 715 D C 1.130 176.917 176.300 -0.856 0.000 1.160 715 D CA 1.119 54.788 54.000 -0.550 0.000 0.877 715 D CB 0.509 41.133 40.800 -0.292 0.000 1.150 715 D HN 0.484 nan 8.370 nan 0.000 0.494 716 A N 3.547 125.317 122.820 -1.750 0.000 2.861 716 A HA -0.316 4.004 4.320 0.000 0.000 0.261 716 A C 1.328 178.634 177.584 -0.465 0.000 1.351 716 A CA 1.769 53.236 52.037 -0.951 0.000 0.904 716 A CB -2.151 16.562 19.000 -0.479 0.000 1.076 716 A HN 0.757 nan 8.150 nan 0.000 0.729 717 Q N -1.976 117.535 119.800 -0.482 0.000 2.356 717 Q HA 0.354 4.694 4.340 0.000 0.000 0.205 717 Q C -0.193 175.534 176.000 -0.455 0.000 0.901 717 Q CA 0.231 55.767 55.803 -0.445 0.000 0.938 717 Q CB 0.360 28.764 28.738 -0.556 0.000 1.081 717 Q HN 0.755 nan 8.270 nan 0.000 0.517 718 F N 0.530 120.593 119.950 0.187 0.000 2.497 718 F HA 0.275 4.802 4.527 -0.000 0.000 0.331 718 F C 0.959 176.838 175.800 0.132 0.000 1.060 718 F CA -1.306 56.783 58.000 0.150 0.000 0.989 718 F CB 0.860 39.955 39.000 0.157 0.000 1.245 718 F HN -0.230 nan 8.300 nan 0.000 0.486 719 T N -1.646 113.088 114.554 0.301 0.000 2.882 719 T HA 0.224 4.574 4.350 0.000 0.000 0.287 719 T C 1.011 175.800 174.700 0.149 0.000 1.014 719 T CA -0.554 61.650 62.100 0.172 0.000 1.049 719 T CB 1.406 70.343 68.868 0.116 0.000 1.001 719 T HN 0.562 nan 8.240 nan 0.000 0.525 720 V N 2.411 122.387 119.914 0.103 0.000 2.324 720 V HA -0.137 3.983 4.120 0.000 0.000 0.250 720 V C 2.215 178.335 176.094 0.044 0.000 1.060 720 V CA 1.621 63.961 62.300 0.068 0.000 1.042 720 V CB -0.832 31.021 31.823 0.051 0.000 0.650 720 V HN 0.881 nan 8.190 nan 0.000 0.450 721 I N -0.273 120.322 120.570 0.043 0.000 2.394 721 I HA -0.214 3.956 4.170 0.000 0.000 0.251 721 I C 2.559 178.685 176.117 0.015 0.000 1.136 721 I CA 1.664 62.980 61.300 0.026 0.000 1.425 721 I CB -1.197 36.818 38.000 0.025 0.000 1.079 721 I HN 0.495 nan 8.210 nan 0.000 0.425 722 Q N 0.311 120.129 119.800 0.030 0.000 2.050 722 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 722 Q C 2.429 178.389 176.000 -0.067 0.000 0.980 722 Q CA 1.304 57.099 55.803 -0.014 0.000 0.840 722 Q CB -0.085 28.663 28.738 0.017 0.000 0.898 722 Q HN 0.470 nan 8.270 nan 0.000 0.424 723 L N -0.165 121.035 121.223 -0.039 0.000 2.017 723 L HA -0.192 4.148 4.340 0.000 0.000 0.208 723 L C 2.381 179.218 176.870 -0.055 0.000 1.073 723 L CA 0.835 55.627 54.840 -0.079 0.000 0.745 723 L CB -0.605 41.408 42.059 -0.077 0.000 0.894 723 L HN 0.103 nan 8.230 nan 0.000 0.432 724 V N 0.409 120.310 119.914 -0.022 0.000 2.343 724 V HA -0.222 3.898 4.120 0.000 0.000 0.247 724 V C 2.671 178.763 176.094 -0.002 0.000 1.051 724 V CA 1.990 64.288 62.300 -0.004 0.000 1.036 724 V CB -1.351 30.476 31.823 0.007 0.000 0.654 724 V HN 0.587 nan 8.190 nan 0.000 0.451 725 G N -0.579 108.211 108.800 -0.017 0.000 2.440 725 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 725 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 725 G C 1.618 176.501 174.900 -0.028 0.000 1.154 725 G CA 1.285 46.372 45.100 -0.022 0.000 0.767 725 G HN 0.446 nan 8.290 nan 0.000 0.552 726 M N -0.240 119.327 119.600 -0.054 0.000 2.086 726 M HA 0.063 4.543 4.480 0.000 0.000 0.261 726 M C 2.570 178.864 176.300 -0.009 0.000 1.067 726 M CA 1.112 56.376 55.300 -0.060 0.000 1.116 726 M CB -0.364 32.175 32.600 -0.102 0.000 1.348 726 M HN 0.142 nan 8.290 nan 0.000 0.407 727 L N -0.810 120.419 121.223 0.011 0.000 2.093 727 L HA -0.164 4.176 4.340 0.000 0.000 0.208 727 L C 2.793 179.766 176.870 0.173 0.000 1.085 727 L CA 0.849 55.745 54.840 0.094 0.000 0.755 727 L CB -0.659 41.443 42.059 0.072 0.000 0.904 727 L HN 0.286 nan 8.230 nan 0.000 0.435 728 R N 0.692 121.247 120.500 0.091 0.000 2.075 728 R HA -0.113 4.227 4.340 0.000 0.000 0.232 728 R C 2.119 178.449 176.300 0.050 0.000 1.126 728 R CA 1.610 57.750 56.100 0.066 0.000 0.963 728 R CB -0.747 29.574 30.300 0.035 0.000 0.858 728 R HN 0.384 nan 8.270 nan 0.000 0.435 729 G N 1.237 110.059 108.800 0.037 0.000 2.421 729 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 729 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 729 G C 1.722 176.641 174.900 0.032 0.000 1.171 729 G CA 0.876 45.995 45.100 0.031 0.000 0.775 729 G HN 0.318 nan 8.290 nan 0.000 0.543 730 I N 1.495 122.099 120.570 0.056 0.000 2.163 730 I HA -0.224 3.946 4.170 0.000 0.000 0.243 730 I C 3.311 179.433 176.117 0.009 0.000 1.085 730 I CA 1.168 62.510 61.300 0.069 0.000 1.347 730 I CB -0.270 37.836 38.000 0.175 0.000 1.044 730 I HN 0.244 nan 8.210 nan 0.000 0.408 731 A N -0.160 122.681 122.820 0.036 0.000 1.933 731 A HA -0.199 4.121 4.320 0.000 0.000 0.218 731 A C 2.480 179.950 177.584 -0.191 0.000 1.175 731 A CA 2.225 54.139 52.037 -0.204 0.000 0.628 731 A CB -0.688 18.190 19.000 -0.204 0.000 0.814 731 A HN 0.397 nan 8.150 nan 0.000 0.444 732 S N -0.526 115.125 115.700 -0.081 0.000 2.368 732 S HA -0.024 4.446 4.470 0.000 0.000 0.224 732 S C 2.102 176.571 174.600 -0.217 0.000 1.029 732 S CA 1.034 59.209 58.200 -0.043 0.000 0.988 732 S CB -0.640 62.616 63.200 0.094 0.000 0.838 732 S HN 0.765 nan 8.310 nan 0.000 0.462 733 G N 1.948 110.605 108.800 -0.237 0.000 2.446 733 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 733 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 733 G C 1.353 175.976 174.900 -0.461 0.000 1.168 733 G CA 0.955 45.798 45.100 -0.429 0.000 0.771 733 G HN 0.301 nan 8.290 nan 0.000 0.551 734 M N 0.508 119.789 119.600 -0.532 0.000 2.159 734 M HA 0.039 4.519 4.480 0.000 0.000 0.263 734 M C 2.339 178.149 176.300 -0.817 0.000 1.063 734 M CA 0.862 55.641 55.300 -0.869 0.000 1.110 734 M CB -0.860 30.828 32.600 -1.521 0.000 1.374 734 M HN 0.168 nan 8.290 nan 0.000 0.411 735 K N -0.188 119.889 120.400 -0.537 0.000 2.032 735 K HA -0.223 4.097 4.320 0.000 0.000 0.209 735 K C 2.092 178.618 176.600 -0.123 0.000 1.048 735 K CA 1.599 57.778 56.287 -0.179 0.000 0.927 735 K CB -0.628 31.847 32.500 -0.043 0.000 0.712 735 K HN 0.311 nan 8.250 nan 0.000 0.441 736 Y N 1.259 121.363 120.300 -0.328 0.000 2.181 736 Y HA -0.208 4.342 4.550 0.001 0.000 0.288 736 Y C 2.122 177.889 175.900 -0.221 0.000 1.146 736 Y CA 1.161 59.110 58.100 -0.253 0.000 1.164 736 Y CB -0.477 37.741 38.460 -0.403 0.000 0.982 736 Y HN -0.020 nan 8.280 nan 0.000 0.515 737 L N 0.013 120.983 121.223 -0.422 0.000 2.013 737 L HA -0.299 4.042 4.340 0.000 0.000 0.212 737 L C 2.788 179.467 176.870 -0.319 0.000 1.073 737 L CA 2.470 57.002 54.840 -0.513 0.000 0.753 737 L CB -1.296 40.469 42.059 -0.490 0.000 0.890 737 L HN 0.418 nan 8.230 nan 0.000 0.432 738 S N -1.920 113.647 115.700 -0.221 0.000 2.383 738 S HA -0.151 4.319 4.470 0.000 0.000 0.227 738 S C 1.709 176.269 174.600 -0.066 0.000 1.026 738 S CA 0.950 59.104 58.200 -0.076 0.000 0.981 738 S CB -0.590 62.659 63.200 0.081 0.000 0.818 738 S HN 0.377 nan 8.310 nan 0.000 0.472 739 D N 1.505 121.848 120.400 -0.094 0.000 2.182 739 D HA -0.012 4.628 4.640 0.000 0.000 0.201 739 D C 1.577 177.815 176.300 -0.103 0.000 0.986 739 D CA 1.020 54.979 54.000 -0.069 0.000 0.847 739 D CB -0.211 40.567 40.800 -0.037 0.000 0.942 739 D HN 0.346 nan 8.370 nan 0.000 0.467 740 M N -1.093 118.393 119.600 -0.189 0.000 2.561 740 M HA 0.183 4.663 4.480 0.000 0.000 0.238 740 M C 1.119 177.434 176.300 0.024 0.000 1.131 740 M CA 0.404 55.641 55.300 -0.104 0.000 1.046 740 M CB 0.067 32.609 32.600 -0.097 0.000 1.532 740 M HN 0.094 nan 8.290 nan 0.000 0.497 741 G N 1.388 110.179 108.800 -0.015 0.000 2.160 741 G HA2 -0.170 3.790 3.960 0.000 0.000 0.244 741 G HA3 -0.170 3.790 3.960 0.000 0.000 0.244 741 G C 0.186 175.048 174.900 -0.063 0.000 1.022 741 G CA 0.314 45.424 45.100 0.017 0.000 0.741 741 G HN 0.734 nan 8.290 nan 0.000 0.508 742 A N -1.025 121.647 122.820 -0.248 0.000 2.303 742 A HA 0.869 5.189 4.320 0.000 0.000 0.317 742 A C 0.203 177.622 177.584 -0.275 0.000 1.149 742 A CA 0.055 51.745 52.037 -0.579 0.000 0.822 742 A CB 2.075 20.605 19.000 -0.785 0.000 1.131 742 A HN 1.660 nan 8.150 nan 0.000 0.493 743 V N 3.038 122.815 119.914 -0.229 0.000 2.448 743 V HA 0.304 4.424 4.120 0.000 0.000 0.295 743 V C 0.944 177.007 176.094 -0.052 0.000 1.025 743 V CA -0.402 61.866 62.300 -0.053 0.000 0.859 743 V CB 1.167 33.006 31.823 0.028 0.000 0.988 743 V HN 1.099 nan 8.190 nan 0.000 0.431 744 H N 6.295 125.329 119.070 -0.059 0.000 2.333 744 H HA 0.034 4.590 4.556 -0.000 0.000 0.302 744 H C 1.559 176.850 175.328 -0.061 0.000 1.075 744 H CA 2.164 58.178 56.048 -0.057 0.000 1.348 744 H CB 0.377 30.087 29.762 -0.087 0.000 1.393 744 H HN 0.862 nan 8.280 nan 0.000 0.509 745 R N -0.946 119.658 120.500 0.174 0.000 3.862 745 R HA -0.184 4.156 4.340 0.000 0.000 0.470 745 R C -0.214 176.190 176.300 0.174 0.000 0.879 745 R CA 1.396 57.547 56.100 0.084 0.000 1.508 745 R CB -1.563 28.545 30.300 -0.319 0.000 2.170 745 R HN 0.333 nan 8.270 nan 0.000 0.496 746 D N 0.371 120.972 120.400 0.336 0.000 2.837 746 D HA 0.153 4.793 4.640 0.000 0.000 0.340 746 D C -0.984 175.365 176.300 0.081 0.000 1.451 746 D CA -0.416 53.697 54.000 0.190 0.000 0.798 746 D CB 0.351 41.190 40.800 0.065 0.000 1.169 746 D HN 0.036 nan 8.370 nan 0.000 0.449 747 L N 1.677 122.897 121.223 -0.006 0.000 2.433 747 L HA 0.606 4.946 4.340 0.000 0.000 0.275 747 L C -0.536 176.246 176.870 -0.146 0.000 1.128 747 L CA 0.160 54.836 54.840 -0.275 0.000 0.875 747 L CB 0.178 42.152 42.059 -0.141 0.000 1.171 747 L HN 0.157 nan 8.230 nan 0.000 0.463 748 A N 4.038 126.678 122.820 -0.301 0.000 2.606 748 A HA 0.725 5.045 4.320 0.000 0.000 0.293 748 A C 0.590 178.049 177.584 -0.209 0.000 1.082 748 A CA -0.169 51.601 52.037 -0.445 0.000 0.685 748 A CB 0.784 19.034 19.000 -1.250 0.000 1.284 748 A HN 1.001 nan 8.150 nan 0.000 0.408 749 A N 0.752 123.554 122.820 -0.031 0.000 2.024 749 A HA -0.162 4.158 4.320 0.000 0.000 0.220 749 A C 1.941 179.496 177.584 -0.048 0.000 1.164 749 A CA 1.985 54.022 52.037 -0.001 0.000 0.643 749 A CB -0.586 18.471 19.000 0.094 0.000 0.806 749 A HN 1.004 nan 8.150 nan 0.000 0.451 750 R N -0.975 119.460 120.500 -0.108 0.000 2.189 750 R HA 0.005 4.345 4.340 0.000 0.000 0.223 750 R C 0.312 176.546 176.300 -0.110 0.000 1.092 750 R CA 1.410 57.454 56.100 -0.093 0.000 0.989 750 R CB -0.392 29.831 30.300 -0.127 0.000 0.876 750 R HN 0.314 nan 8.270 nan 0.000 0.457 751 N N 0.547 119.150 118.700 -0.162 0.000 2.251 751 N HA 0.167 4.907 4.740 0.000 0.000 0.217 751 N C -0.704 174.712 175.510 -0.157 0.000 1.124 751 N CA 0.131 53.088 53.050 -0.155 0.000 0.843 751 N CB 0.624 39.004 38.487 -0.179 0.000 1.024 751 N HN 0.134 nan 8.380 nan 0.000 0.501 752 I N 1.474 121.972 120.570 -0.120 0.000 2.404 752 I HA 0.375 4.545 4.170 0.000 0.000 0.293 752 I C 0.177 176.253 176.117 -0.068 0.000 0.992 752 I CA -0.637 60.602 61.300 -0.100 0.000 1.149 752 I CB 1.637 39.587 38.000 -0.083 0.000 1.315 752 I HN -0.224 nan 8.210 nan 0.000 0.446 753 L N 6.300 127.484 121.223 -0.066 0.000 2.330 753 L HA 0.634 4.974 4.340 0.000 0.000 0.271 753 L C -0.409 176.406 176.870 -0.091 0.000 1.013 753 L CA -0.746 54.057 54.840 -0.062 0.000 0.816 753 L CB 2.749 44.782 42.059 -0.043 0.000 1.287 753 L HN 0.455 nan 8.230 nan 0.000 0.435 754 I N 2.075 122.561 120.570 -0.140 0.000 2.533 754 I HA 0.341 4.511 4.170 0.000 0.000 0.290 754 I C -0.849 175.123 176.117 -0.241 0.000 1.056 754 I CA -0.478 60.690 61.300 -0.220 0.000 1.057 754 I CB 1.779 39.579 38.000 -0.335 0.000 1.240 754 I HN 0.774 nan 8.210 nan 0.000 0.423 755 N N 3.832 122.414 118.700 -0.195 0.000 2.566 755 N HA 0.226 4.966 4.740 0.000 0.000 0.299 755 N C 0.785 176.194 175.510 -0.170 0.000 1.277 755 N CA 0.033 52.994 53.050 -0.147 0.000 0.965 755 N CB 0.573 39.006 38.487 -0.090 0.000 1.142 755 N HN 0.544 nan 8.380 nan 0.000 0.596 756 S N -0.991 114.646 115.700 -0.105 0.000 2.419 756 S HA -0.136 4.334 4.470 0.000 0.000 0.233 756 S C 0.622 175.177 174.600 -0.075 0.000 1.016 756 S CA 1.060 59.212 58.200 -0.079 0.000 0.974 756 S CB -0.929 62.248 63.200 -0.037 0.000 0.786 756 S HN 0.692 nan 8.310 nan 0.000 0.492 757 N N 1.289 119.941 118.700 -0.080 0.000 2.276 757 N HA 0.465 5.205 4.740 0.000 0.000 0.212 757 N C -0.281 175.170 175.510 -0.098 0.000 1.127 757 N CA 0.178 53.188 53.050 -0.068 0.000 0.834 757 N CB 0.120 38.577 38.487 -0.050 0.000 1.014 757 N HN 0.234 nan 8.380 nan 0.000 0.491 758 L N -1.162 119.967 121.223 -0.157 0.000 4.496 758 L HA -0.198 4.142 4.340 0.000 0.000 0.419 758 L C -0.669 176.101 176.870 -0.166 0.000 1.139 758 L CA -0.052 54.662 54.840 -0.211 0.000 0.975 758 L CB -2.185 39.745 42.059 -0.214 0.000 2.099 758 L HN -0.005 nan 8.230 nan 0.000 0.818 759 V N 0.111 119.948 119.914 -0.128 0.000 2.488 759 V HA 0.151 4.271 4.120 0.000 0.000 0.277 759 V C 0.849 176.885 176.094 -0.097 0.000 1.046 759 V CA -0.145 62.100 62.300 -0.092 0.000 0.986 759 V CB 1.333 33.115 31.823 -0.068 0.000 0.989 759 V HN 0.320 nan 8.190 nan 0.000 0.475 760 C N 5.892 125.146 119.300 -0.076 0.000 2.358 760 C HA 0.650 5.110 4.460 0.000 0.000 0.342 760 C C 0.253 175.220 174.990 -0.038 0.000 1.234 760 C CA -0.984 57.992 59.018 -0.069 0.000 1.969 760 C CB 0.470 28.173 27.740 -0.062 0.000 2.346 760 C HN 0.875 nan 8.230 nan 0.000 0.525 761 K N 1.879 122.256 120.400 -0.039 0.000 2.501 761 K HA 0.518 4.838 4.320 0.000 0.000 0.252 761 K C -1.389 175.186 176.600 -0.041 0.000 0.934 761 K CA -0.624 55.654 56.287 -0.015 0.000 0.797 761 K CB 2.045 34.550 32.500 0.008 0.000 1.270 761 K HN 0.377 nan 8.250 nan 0.000 0.431 762 V N 2.454 122.340 119.914 -0.046 0.000 2.572 762 V HA 0.131 4.251 4.120 0.000 0.000 0.291 762 V C 0.492 176.515 176.094 -0.118 0.000 1.039 762 V CA 0.149 62.373 62.300 -0.128 0.000 1.055 762 V CB 0.770 32.507 31.823 -0.143 0.000 0.969 762 V HN 0.981 nan 8.190 nan 0.000 0.482 763 S N 2.579 118.129 115.700 -0.249 0.000 2.806 763 S HA 0.629 5.099 4.470 0.000 0.000 0.306 763 S C -0.485 173.838 174.600 -0.463 0.000 1.167 763 S CA -0.416 57.633 58.200 -0.251 0.000 0.847 763 S CB 1.796 64.950 63.200 -0.076 0.000 1.216 763 S HN 0.786 nan 8.310 nan 0.000 0.532 764 D N -0.316 119.912 120.400 -0.286 0.000 3.187 764 D HA -0.144 4.496 4.640 0.000 0.000 0.244 764 D C -0.789 175.270 176.300 -0.401 0.000 1.114 764 D CA 0.374 54.253 54.000 -0.202 0.000 0.920 764 D CB -1.539 39.194 40.800 -0.112 0.000 0.970 764 D HN 0.506 nan 8.370 nan 0.000 0.418 765 F N -0.090 119.805 119.950 -0.091 0.000 2.663 765 F HA 0.340 4.867 4.527 -0.000 0.000 0.299 765 F C 2.271 177.981 175.800 -0.149 0.000 1.143 765 F CA 0.153 58.025 58.000 -0.214 0.000 1.387 765 F CB 0.373 39.320 39.000 -0.088 0.000 1.019 765 F HN 0.320 nan 8.300 nan 0.000 0.523 766 G N 0.309 109.116 108.800 0.011 0.000 2.442 766 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 766 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 766 G C 1.507 176.405 174.900 -0.004 0.000 1.141 766 G CA 0.618 45.742 45.100 0.040 0.000 0.763 766 G HN 0.413 nan 8.290 nan 0.000 0.554 767 L N 0.615 121.788 121.223 -0.083 0.000 2.607 767 L HA 0.228 4.568 4.340 0.000 0.000 0.228 767 L C 1.424 178.198 176.870 -0.160 0.000 1.123 767 L CA -0.313 54.457 54.840 -0.117 0.000 0.890 767 L CB 0.253 42.233 42.059 -0.133 0.000 1.103 767 L HN 0.191 nan 8.230 nan 0.000 0.468 768 S N 0.432 116.044 115.700 -0.147 0.000 2.592 768 S HA 0.442 4.912 4.470 0.000 0.000 0.271 768 S C 0.178 174.759 174.600 -0.032 0.000 1.326 768 S CA -0.342 57.777 58.200 -0.135 0.000 1.024 768 S CB 0.772 63.938 63.200 -0.058 0.000 0.921 768 S HN 0.234 nan 8.310 nan 0.000 0.527 787 P HA 0.200 nan 4.420 nan 0.000 0.264 787 P C 1.084 178.592 177.300 0.347 0.000 1.537 787 P CA -0.233 63.039 63.100 0.287 0.000 1.189 787 P CB 0.713 32.571 31.700 0.263 0.000 1.687 788 I N 2.808 123.500 120.570 0.202 0.000 2.194 788 I HA -0.238 3.932 4.170 0.000 0.000 0.246 788 I C 2.258 178.376 176.117 0.002 0.000 1.093 788 I CA 1.534 62.874 61.300 0.067 0.000 1.355 788 I CB -0.809 37.183 38.000 -0.013 0.000 1.046 788 I HN 0.333 nan 8.210 nan 0.000 0.413 789 R N -0.770 119.723 120.500 -0.011 0.000 2.193 789 R HA -0.161 4.179 4.340 0.000 0.000 0.229 789 R C 1.822 177.950 176.300 -0.287 0.000 1.110 789 R CA 1.085 56.998 56.100 -0.311 0.000 0.988 789 R CB -0.108 29.784 30.300 -0.681 0.000 0.871 789 R HN 0.482 nan 8.270 nan 0.000 0.458 790 W N 0.188 121.578 121.300 0.150 0.000 3.220 790 W HA 0.195 4.855 4.660 -0.000 0.000 0.328 790 W C -0.123 176.557 176.519 0.268 0.000 1.205 790 W CA -0.154 57.330 57.345 0.231 0.000 1.773 790 W CB 0.505 30.074 29.460 0.182 0.000 1.086 790 W HN -0.144 nan 8.180 nan 0.000 0.622 791 T N 1.503 116.223 114.554 0.276 0.000 2.837 791 T HA 0.182 4.532 4.350 0.000 0.000 0.285 791 T C 0.604 175.082 174.700 -0.371 0.000 0.984 791 T CA -0.173 61.967 62.100 0.067 0.000 1.049 791 T CB 1.949 70.851 68.868 0.056 0.000 0.947 791 T HN -0.103 nan 8.240 nan 0.000 0.472 792 S N 3.606 118.956 115.700 -0.583 0.000 2.579 792 S HA 0.161 4.631 4.470 0.000 0.000 0.275 792 S C -1.689 172.366 174.600 -0.909 0.000 1.345 792 S CA -1.037 56.417 58.200 -1.244 0.000 1.031 792 S CB 0.513 63.318 63.200 -0.659 0.000 0.892 792 S HN 0.344 nan 8.310 nan 0.000 0.529 793 P HA -0.172 nan 4.420 nan 0.000 0.215 793 P C 1.648 178.728 177.300 -0.368 0.000 1.153 793 P CA 1.464 64.230 63.100 -0.557 0.000 0.853 793 P CB -0.120 31.309 31.700 -0.452 0.000 0.788 794 E N 0.387 120.375 120.200 -0.353 0.000 2.150 794 E HA -0.129 4.221 4.350 0.000 0.000 0.193 794 E C 1.839 178.145 176.600 -0.489 0.000 0.985 794 E CA 1.588 57.827 56.400 -0.269 0.000 0.814 794 E CB -1.170 28.418 29.700 -0.187 0.000 0.752 794 E HN 0.156 nan 8.360 nan 0.000 0.466 795 A N 1.507 123.963 122.820 -0.606 0.000 1.929 795 A HA 0.008 4.328 4.320 0.000 0.000 0.216 795 A C 2.395 179.623 177.584 -0.592 0.000 1.176 795 A CA 1.079 52.575 52.037 -0.902 0.000 0.628 795 A CB -0.564 17.689 19.000 -1.246 0.000 0.816 795 A HN 0.227 nan 8.150 nan 0.000 0.444 796 I N -0.222 120.116 120.570 -0.387 0.000 2.252 796 I HA -0.247 3.923 4.170 0.000 0.000 0.245 796 I C 2.951 178.987 176.117 -0.135 0.000 1.102 796 I CA 1.065 62.238 61.300 -0.212 0.000 1.385 796 I CB -0.255 37.627 38.000 -0.196 0.000 1.064 796 I HN 0.338 nan 8.210 nan 0.000 0.414 797 A N 0.594 123.344 122.820 -0.118 0.000 1.873 797 A HA -0.192 4.128 4.320 0.000 0.000 0.215 797 A C 1.606 179.272 177.584 0.136 0.000 1.186 797 A CA 1.988 54.035 52.037 0.018 0.000 0.616 797 A CB -0.557 18.489 19.000 0.076 0.000 0.823 797 A HN 0.713 nan 8.150 nan 0.000 0.442 798 Y N -4.936 115.292 120.300 -0.119 0.000 2.810 798 Y HA 0.569 5.119 4.550 0.000 0.000 0.244 798 Y C 0.245 176.101 175.900 -0.073 0.000 1.092 798 Y CA -0.599 57.456 58.100 -0.075 0.000 1.130 798 Y CB -0.144 38.282 38.460 -0.058 0.000 1.219 798 Y HN 0.200 nan 8.280 nan 0.000 0.616 799 R N 0.217 120.551 120.500 -0.277 0.000 3.531 799 R HA -0.211 4.129 4.340 0.000 0.000 0.280 799 R C -0.487 175.578 176.300 -0.391 0.000 1.130 799 R CA 0.954 56.909 56.100 -0.241 0.000 0.757 799 R CB -1.152 29.197 30.300 0.082 0.000 1.218 799 R HN 0.325 nan 8.270 nan 0.000 0.454 800 K N 1.423 121.353 120.400 -0.783 0.000 2.150 800 K HA 0.212 4.532 4.320 0.000 0.000 0.261 800 K C -1.016 175.308 176.600 -0.461 0.000 1.127 800 K CA 0.036 55.938 56.287 -0.643 0.000 0.989 800 K CB -0.015 31.925 32.500 -0.933 0.000 1.475 800 K HN 0.055 nan 8.250 nan 0.000 0.391 801 F N 2.515 122.378 119.950 -0.144 0.000 2.385 801 F HA 0.355 4.882 4.527 -0.000 0.000 0.360 801 F C 0.878 176.658 175.800 -0.033 0.000 1.122 801 F CA -0.100 57.859 58.000 -0.067 0.000 1.090 801 F CB 1.395 40.372 39.000 -0.038 0.000 1.150 801 F HN 0.481 nan 8.300 nan 0.000 0.472 802 T N -2.135 112.505 114.554 0.143 0.000 2.778 802 T HA 0.276 4.626 4.350 0.000 0.000 0.293 802 T C 0.940 175.717 174.700 0.128 0.000 1.144 802 T CA -0.131 62.029 62.100 0.101 0.000 1.010 802 T CB 1.178 70.075 68.868 0.048 0.000 1.325 802 T HN 0.359 nan 8.240 nan 0.000 0.515 803 S N 0.509 116.277 115.700 0.113 0.000 2.383 803 S HA -0.080 4.390 4.470 0.000 0.000 0.229 803 S C 2.345 177.023 174.600 0.129 0.000 1.030 803 S CA 1.033 59.331 58.200 0.163 0.000 1.002 803 S CB -1.263 62.026 63.200 0.148 0.000 0.829 803 S HN 1.183 nan 8.310 nan 0.000 0.467 804 A N 1.938 124.796 122.820 0.063 0.000 2.067 804 A HA 0.020 4.340 4.320 0.000 0.000 0.219 804 A C 2.468 180.118 177.584 0.110 0.000 1.158 804 A CA 1.688 53.745 52.037 0.035 0.000 0.661 804 A CB -0.989 18.026 19.000 0.026 0.000 0.801 804 A HN 0.834 nan 8.150 nan 0.000 0.452 805 S N -0.412 115.363 115.700 0.124 0.000 2.414 805 S HA -0.102 4.368 4.470 0.000 0.000 0.227 805 S C 1.345 176.118 174.600 0.289 0.000 1.022 805 S CA 1.090 59.381 58.200 0.152 0.000 0.958 805 S CB -0.306 62.911 63.200 0.029 0.000 0.797 805 S HN 0.426 nan 8.310 nan 0.000 0.493 806 D N 1.616 122.196 120.400 0.300 0.000 2.144 806 D HA 0.016 4.656 4.640 0.000 0.000 0.200 806 D C 2.042 178.614 176.300 0.453 0.000 0.978 806 D CA 0.704 54.945 54.000 0.402 0.000 0.833 806 D CB -0.389 40.673 40.800 0.436 0.000 0.961 806 D HN 0.299 nan 8.370 nan 0.000 0.470 807 V N 0.802 120.818 119.914 0.169 0.000 2.343 807 V HA -0.202 3.918 4.120 0.000 0.000 0.247 807 V C 2.182 178.397 176.094 0.200 0.000 1.051 807 V CA 1.224 63.454 62.300 -0.116 0.000 1.036 807 V CB -0.441 31.128 31.823 -0.422 0.000 0.654 807 V HN 0.410 nan 8.190 nan 0.000 0.451 808 W N 1.100 122.480 121.300 0.134 0.000 2.318 808 W HA -0.248 4.412 4.660 0.000 0.000 0.313 808 W C 2.521 179.253 176.519 0.356 0.000 1.221 808 W CA 2.364 59.866 57.345 0.262 0.000 1.266 808 W CB -0.545 29.034 29.460 0.199 0.000 1.150 808 W HN 0.338 nan 8.180 nan 0.000 0.496 809 S N -0.303 115.777 115.700 0.633 0.000 2.368 809 S HA -0.256 4.214 4.470 0.000 0.000 0.225 809 S C 1.472 176.340 174.600 0.446 0.000 1.030 809 S CA 1.549 60.095 58.200 0.577 0.000 0.999 809 S CB -1.124 62.374 63.200 0.498 0.000 0.844 809 S HN 0.410 nan 8.310 nan 0.000 0.459 810 Y N 2.614 123.096 120.300 0.303 0.000 2.165 810 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 810 Y C 2.374 178.354 175.900 0.132 0.000 1.155 810 Y CA 1.270 59.509 58.100 0.231 0.000 1.164 810 Y CB -0.960 37.682 38.460 0.304 0.000 0.978 810 Y HN 0.230 nan 8.280 nan 0.000 0.513 811 G N 0.793 109.654 108.800 0.102 0.000 2.440 811 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 811 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 811 G C 1.567 176.545 174.900 0.130 0.000 1.154 811 G CA 1.325 46.298 45.100 -0.211 0.000 0.767 811 G HN 0.415 nan 8.290 nan 0.000 0.552 812 I N 0.849 121.667 120.570 0.412 0.000 2.252 812 I HA -0.105 4.065 4.170 0.000 0.000 0.245 812 I C 2.966 179.263 176.117 0.300 0.000 1.102 812 I CA 0.704 62.214 61.300 0.350 0.000 1.385 812 I CB -1.244 36.851 38.000 0.158 0.000 1.064 812 I HN 0.036 nan 8.210 nan 0.000 0.414 813 V N 1.013 121.048 119.914 0.202 0.000 2.332 813 V HA -0.269 3.851 4.120 0.000 0.000 0.248 813 V C 2.590 178.631 176.094 -0.087 0.000 1.055 813 V CA 1.421 63.759 62.300 0.064 0.000 1.038 813 V CB -0.707 31.071 31.823 -0.075 0.000 0.651 813 V HN 0.303 nan 8.190 nan 0.000 0.450 814 L N -0.621 120.447 121.223 -0.258 0.000 2.012 814 L HA -0.194 4.146 4.340 0.000 0.000 0.210 814 L C 2.061 178.925 176.870 -0.009 0.000 1.073 814 L CA 2.230 56.939 54.840 -0.218 0.000 0.748 814 L CB -0.895 40.993 42.059 -0.285 0.000 0.891 814 L HN 0.548 nan 8.230 nan 0.000 0.431 815 W N 0.693 121.962 121.300 -0.052 0.000 2.358 815 W HA -0.183 4.477 4.660 0.000 0.000 0.303 815 W C 2.387 178.906 176.519 0.001 0.000 1.208 815 W CA 2.001 59.366 57.345 0.034 0.000 1.274 815 W CB -0.014 29.540 29.460 0.158 0.000 1.138 815 W HN 0.244 nan 8.180 nan 0.000 0.515 816 E N -0.449 119.894 120.200 0.238 0.000 2.077 816 E HA -0.241 4.109 4.350 0.000 0.000 0.193 816 E C 2.096 178.639 176.600 -0.095 0.000 0.989 816 E CA 1.892 58.351 56.400 0.099 0.000 0.800 816 E CB -0.555 29.294 29.700 0.247 0.000 0.746 816 E HN 0.158 nan 8.360 nan 0.000 0.452 817 V N 1.226 121.079 119.914 -0.103 0.000 2.270 817 V HA -0.254 3.866 4.120 0.000 0.000 0.245 817 V C 2.205 178.118 176.094 -0.301 0.000 1.043 817 V CA 1.393 63.583 62.300 -0.183 0.000 1.014 817 V CB -0.294 31.436 31.823 -0.155 0.000 0.645 817 V HN 0.335 nan 8.190 nan 0.000 0.447 818 M N 0.760 120.210 119.600 -0.251 0.000 2.460 818 M HA -0.039 4.441 4.480 0.000 0.000 0.263 818 M C 2.047 178.201 176.300 -0.243 0.000 1.071 818 M CA 1.626 56.785 55.300 -0.234 0.000 1.096 818 M CB -1.374 31.134 32.600 -0.153 0.000 1.408 818 M HN 0.617 nan 8.290 nan 0.000 0.463 819 S N -2.069 113.403 115.700 -0.381 0.000 2.557 819 S HA 0.072 4.542 4.470 0.000 0.000 0.223 819 S C 0.214 174.790 174.600 -0.041 0.000 0.969 819 S CA -0.570 57.420 58.200 -0.349 0.000 0.927 819 S CB -0.557 62.085 63.200 -0.929 0.000 0.806 819 S HN 0.463 nan 8.310 nan 0.000 0.489 820 Y N 1.058 121.283 120.300 -0.125 0.000 3.389 820 Y HA -0.185 4.365 4.550 -0.000 0.000 0.213 820 Y C 1.364 177.255 175.900 -0.014 0.000 1.272 820 Y CA 0.738 58.820 58.100 -0.030 0.000 1.444 820 Y CB -1.754 36.693 38.460 -0.021 0.000 1.445 820 Y HN 0.725 nan 8.280 nan 0.000 0.583 821 G N -0.635 108.191 108.800 0.043 0.000 2.143 821 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 821 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 821 G C 0.130 175.095 174.900 0.109 0.000 0.981 821 G CA 0.078 45.232 45.100 0.091 0.000 0.665 821 G HN 0.551 nan 8.290 nan 0.000 0.528 822 E N -0.004 120.227 120.200 0.052 0.000 2.467 822 E HA 0.111 4.461 4.350 0.000 0.000 0.264 822 E C 0.873 177.617 176.600 0.240 0.000 1.020 822 E CA -0.097 56.382 56.400 0.132 0.000 0.945 822 E CB 0.606 30.356 29.700 0.085 0.000 0.942 822 E HN 0.437 nan 8.360 nan 0.000 0.449 823 R N 3.475 124.117 120.500 0.236 0.000 2.316 823 R HA 0.115 4.455 4.340 0.000 0.000 0.314 823 R C -2.318 173.931 176.300 -0.085 0.000 1.069 823 R CA -1.627 54.571 56.100 0.164 0.000 0.959 823 R CB 0.302 30.698 30.300 0.159 0.000 0.987 823 R HN 0.144 nan 8.270 nan 0.000 0.446 824 P HA -0.094 nan 4.420 nan 0.000 0.261 824 P C -1.035 175.729 177.300 -0.892 0.000 1.183 824 P CA 0.621 63.168 63.100 -0.922 0.000 0.761 824 P CB 0.034 31.170 31.700 -0.940 0.000 0.785 825 Y N 0.774 120.279 120.300 -1.324 0.000 4.604 825 Y HA -0.338 4.212 4.550 0.000 0.000 0.230 825 Y C 1.325 177.004 175.900 -0.368 0.000 1.066 825 Y CA 0.962 58.504 58.100 -0.930 0.000 1.990 825 Y CB -2.935 35.215 38.460 -0.517 0.000 1.619 825 Y HN 0.470 nan 8.280 nan 0.000 0.649 826 W N -1.002 120.312 121.300 0.024 0.000 2.047 826 W HA -0.393 4.266 4.660 -0.000 0.000 0.283 826 W C 1.363 177.920 176.519 0.063 0.000 1.201 826 W CA 1.403 58.789 57.345 0.068 0.000 1.140 826 W CB -1.281 28.217 29.460 0.063 0.000 0.885 826 W HN 0.181 nan 8.180 nan 0.000 0.538 827 E N 0.934 121.330 120.200 0.327 0.000 2.585 827 E HA 0.243 4.593 4.350 0.000 0.000 0.206 827 E C 0.631 177.316 176.600 0.142 0.000 1.007 827 E CA -0.095 56.414 56.400 0.182 0.000 1.028 827 E CB -0.204 29.583 29.700 0.146 0.000 1.087 827 E HN 0.208 nan 8.360 nan 0.000 0.455 828 M N 1.163 120.867 119.600 0.174 0.000 2.246 828 M HA -0.039 4.441 4.480 0.000 0.000 0.327 828 M C 0.704 177.027 176.300 0.039 0.000 1.090 828 M CA 0.640 56.005 55.300 0.108 0.000 1.087 828 M CB 0.196 32.870 32.600 0.123 0.000 1.587 828 M HN -0.146 nan 8.290 nan 0.000 0.444 829 S N 2.053 117.762 115.700 0.015 0.000 2.558 829 S HA -0.032 4.438 4.470 0.000 0.000 0.291 829 S C 1.125 175.703 174.600 -0.038 0.000 1.306 829 S CA -0.298 57.899 58.200 -0.006 0.000 1.056 829 S CB 0.182 63.374 63.200 -0.013 0.000 0.836 829 S HN 0.718 nan 8.310 nan 0.000 0.504 830 N N 1.685 120.362 118.700 -0.038 0.000 2.149 830 N HA -0.209 4.531 4.740 0.000 0.000 0.188 830 N C 2.118 177.574 175.510 -0.091 0.000 1.019 830 N CA 1.205 54.214 53.050 -0.068 0.000 0.857 830 N CB -0.076 38.388 38.487 -0.038 0.000 0.997 830 N HN 0.747 nan 8.380 nan 0.000 0.426 831 Q N 0.588 120.350 119.800 -0.064 0.000 2.224 831 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 831 Q C 0.573 176.525 176.000 -0.081 0.000 0.970 831 Q CA 1.155 56.919 55.803 -0.066 0.000 0.865 831 Q CB 0.043 28.755 28.738 -0.044 0.000 0.922 831 Q HN 0.256 nan 8.270 nan 0.000 0.445 832 D N 0.847 121.198 120.400 -0.081 0.000 2.194 832 D HA -0.035 4.605 4.640 0.000 0.000 0.204 832 D C 2.093 178.308 176.300 -0.141 0.000 0.964 832 D CA 0.722 54.669 54.000 -0.090 0.000 0.846 832 D CB 0.262 41.025 40.800 -0.062 0.000 0.962 832 D HN 0.128 nan 8.370 nan 0.000 0.490 833 V N 1.322 121.114 119.914 -0.203 0.000 2.358 833 V HA -0.198 3.922 4.120 0.000 0.000 0.246 833 V C 2.513 178.395 176.094 -0.354 0.000 1.047 833 V CA 1.047 63.106 62.300 -0.402 0.000 1.035 833 V CB -0.283 31.210 31.823 -0.551 0.000 0.658 833 V HN 0.155 nan 8.190 nan 0.000 0.452 834 I N -0.048 120.377 120.570 -0.241 0.000 2.179 834 I HA -0.238 3.932 4.170 0.000 0.000 0.242 834 I C 2.562 178.597 176.117 -0.137 0.000 1.088 834 I CA 1.671 62.856 61.300 -0.192 0.000 1.357 834 I CB -0.318 37.597 38.000 -0.141 0.000 1.051 834 I HN 0.235 nan 8.210 nan 0.000 0.409 835 K N 1.444 121.781 120.400 -0.105 0.000 2.062 835 K HA -0.012 4.308 4.320 0.000 0.000 0.205 835 K C 2.049 178.632 176.600 -0.028 0.000 1.051 835 K CA 1.525 57.777 56.287 -0.060 0.000 0.941 835 K CB -0.373 32.098 32.500 -0.049 0.000 0.719 835 K HN 0.228 nan 8.250 nan 0.000 0.440 836 A N 0.177 122.966 122.820 -0.052 0.000 1.877 836 A HA -0.110 4.210 4.320 0.000 0.000 0.216 836 A C 2.305 179.962 177.584 0.122 0.000 1.186 836 A CA 1.932 53.974 52.037 0.009 0.000 0.620 836 A CB -0.849 18.107 19.000 -0.074 0.000 0.822 836 A HN 0.122 nan 8.150 nan 0.000 0.443 837 V N 0.434 120.355 119.914 0.012 0.000 2.427 837 V HA -0.231 3.889 4.120 0.000 0.000 0.248 837 V C 2.309 178.439 176.094 0.060 0.000 1.051 837 V CA 2.397 64.728 62.300 0.051 0.000 1.048 837 V CB -0.783 31.020 31.823 -0.032 0.000 0.666 837 V HN 0.710 nan 8.190 nan 0.000 0.456 838 D N 0.377 120.779 120.400 0.004 0.000 2.117 838 D HA -0.198 4.442 4.640 0.000 0.000 0.197 838 D C 2.079 178.407 176.300 0.047 0.000 0.987 838 D CA 1.335 55.338 54.000 0.005 0.000 0.829 838 D CB -0.099 40.686 40.800 -0.026 0.000 0.961 838 D HN 0.535 nan 8.370 nan 0.000 0.460 839 E N -1.245 119.011 120.200 0.092 0.000 2.478 839 E HA 0.098 4.448 4.350 0.000 0.000 0.198 839 E C 1.261 177.911 176.600 0.084 0.000 1.046 839 E CA 0.536 57.011 56.400 0.124 0.000 0.870 839 E CB 0.142 29.985 29.700 0.238 0.000 0.818 839 E HN 0.453 nan 8.360 nan 0.000 0.527 840 G N 0.303 109.152 108.800 0.082 0.000 2.184 840 G HA2 -0.254 3.706 3.960 0.000 0.000 0.206 840 G HA3 -0.254 3.706 3.960 0.000 0.000 0.206 840 G C -0.197 174.672 174.900 -0.052 0.000 0.995 840 G CA -0.444 44.659 45.100 0.004 0.000 0.651 840 G HN 0.194 nan 8.290 nan 0.000 0.511 841 Y N 1.487 121.816 120.300 0.048 0.000 2.397 841 Y HA 0.637 5.187 4.550 -0.000 0.000 0.335 841 Y C 1.285 177.204 175.900 0.032 0.000 1.213 841 Y CA 0.123 58.253 58.100 0.051 0.000 1.391 841 Y CB 0.598 39.089 38.460 0.051 0.000 1.293 841 Y HN 0.097 nan 8.280 nan 0.000 0.557 842 R N 1.948 122.544 120.500 0.161 0.000 2.836 842 R HA 0.424 4.764 4.340 0.000 0.000 0.269 842 R C -1.265 174.998 176.300 -0.061 0.000 1.010 842 R CA -1.322 54.760 56.100 -0.030 0.000 0.930 842 R CB 1.341 31.664 30.300 0.038 0.000 1.218 842 R HN 0.653 nan 8.270 nan 0.000 0.473 843 L N 3.899 124.839 121.223 -0.472 0.000 2.525 843 L HA 0.084 4.424 4.340 0.000 0.000 0.278 843 L C -1.599 175.363 176.870 0.154 0.000 1.218 843 L CA -0.894 53.632 54.840 -0.524 0.000 0.878 843 L CB 0.042 41.214 42.059 -1.478 0.000 1.127 843 L HN 0.227 nan 8.230 nan 0.000 0.492 844 P HA 0.233 nan 4.420 nan 0.000 0.276 844 P C -2.677 174.759 177.300 0.227 0.000 1.252 844 P CA -1.955 61.314 63.100 0.282 0.000 0.802 844 P CB 0.060 31.918 31.700 0.263 0.000 1.035 845 P HA 0.219 nan 4.420 nan 0.000 0.267 845 P C -2.352 174.908 177.300 -0.067 0.000 1.205 845 P CA -1.179 61.603 63.100 -0.530 0.000 0.765 845 P CB -1.242 29.959 31.700 -0.832 0.000 0.828 846 P HA 0.103 nan 4.420 nan 0.000 0.270 846 P C 0.394 177.657 177.300 -0.061 0.000 1.223 846 P CA -0.164 62.874 63.100 -0.105 0.000 0.785 846 P CB 0.304 31.845 31.700 -0.266 0.000 0.923 847 M N 2.567 122.144 119.600 -0.038 0.000 2.261 847 M HA -0.096 4.384 4.480 0.000 0.000 0.350 847 M C -0.108 176.183 176.300 -0.014 0.000 1.343 847 M CA 1.186 56.472 55.300 -0.023 0.000 1.003 847 M CB -0.437 32.151 32.600 -0.019 0.000 1.848 847 M HN 0.415 nan 8.290 nan 0.000 0.456 848 D N 1.601 121.992 120.400 -0.014 0.000 3.076 848 D HA -0.185 4.455 4.640 0.000 0.000 0.218 848 D C -0.235 176.067 176.300 0.005 0.000 1.156 848 D CA 0.589 54.588 54.000 -0.001 0.000 0.921 848 D CB -1.937 38.868 40.800 0.010 0.000 1.113 848 D HN 0.718 nan 8.370 nan 0.000 0.418 849 C N 1.661 120.955 119.300 -0.010 0.000 2.627 849 C HA 0.272 4.732 4.460 0.000 0.000 0.404 849 C C -1.797 173.206 174.990 0.021 0.000 1.340 849 C CA -1.329 57.690 59.018 0.002 0.000 1.758 849 C CB -0.246 27.489 27.740 -0.008 0.000 2.501 849 C HN 0.048 nan 8.230 nan 0.000 0.588 850 P HA 0.054 nan 4.420 nan 0.000 0.264 850 P C 0.276 177.613 177.300 0.061 0.000 1.183 850 P CA 0.656 63.778 63.100 0.036 0.000 0.763 850 P CB 0.519 32.236 31.700 0.030 0.000 0.807 851 A N 4.478 127.333 122.820 0.058 0.000 1.908 851 A HA -0.201 4.119 4.320 0.000 0.000 0.218 851 A C 2.144 179.770 177.584 0.071 0.000 1.181 851 A CA 2.192 54.278 52.037 0.082 0.000 0.627 851 A CB -1.580 17.454 19.000 0.058 0.000 0.818 851 A HN 0.552 nan 8.150 nan 0.000 0.445 852 A N -0.479 122.364 122.820 0.038 0.000 1.940 852 A HA -0.041 4.279 4.320 0.000 0.000 0.219 852 A C 2.152 179.737 177.584 0.001 0.000 1.176 852 A CA 1.564 53.608 52.037 0.013 0.000 0.631 852 A CB -0.498 18.507 19.000 0.008 0.000 0.814 852 A HN 0.490 nan 8.150 nan 0.000 0.446 853 L N -2.695 118.542 121.223 0.023 0.000 2.162 853 L HA -0.076 4.264 4.340 0.000 0.000 0.205 853 L C 2.534 179.411 176.870 0.013 0.000 1.086 853 L CA 1.062 55.906 54.840 0.007 0.000 0.778 853 L CB -0.511 41.558 42.059 0.017 0.000 0.928 853 L HN 0.507 nan 8.230 nan 0.000 0.446 854 Y N 1.157 121.423 120.300 -0.057 0.000 2.200 854 Y HA -0.303 4.247 4.550 -0.000 0.000 0.290 854 Y C 2.740 178.574 175.900 -0.111 0.000 1.137 854 Y CA 1.776 59.841 58.100 -0.059 0.000 1.163 854 Y CB -0.225 38.240 38.460 0.009 0.000 0.988 854 Y HN 0.143 nan 8.280 nan 0.000 0.518 855 Q N 0.112 119.837 119.800 -0.126 0.000 2.096 855 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 855 Q C 2.171 178.008 176.000 -0.271 0.000 0.982 855 Q CA 1.887 57.569 55.803 -0.202 0.000 0.850 855 Q CB -0.797 27.889 28.738 -0.086 0.000 0.901 855 Q HN 0.522 nan 8.270 nan 0.000 0.422 856 L N -0.382 120.709 121.223 -0.221 0.000 2.046 856 L HA -0.125 4.215 4.340 0.000 0.000 0.208 856 L C 2.039 178.654 176.870 -0.424 0.000 1.077 856 L CA 1.879 56.579 54.840 -0.235 0.000 0.747 856 L CB -0.558 41.424 42.059 -0.128 0.000 0.896 856 L HN 0.366 nan 8.230 nan 0.000 0.432 857 M N -1.277 117.966 119.600 -0.594 0.000 2.073 857 M HA -0.290 4.190 4.480 0.000 0.000 0.258 857 M C 2.231 177.673 176.300 -1.430 0.000 1.070 857 M CA 1.977 56.554 55.300 -1.205 0.000 1.103 857 M CB -0.668 31.188 32.600 -1.239 0.000 1.321 857 M HN 0.269 nan 8.290 nan 0.000 0.405 858 L N -0.190 120.487 121.223 -0.910 0.000 2.083 858 L HA -0.244 4.096 4.340 0.000 0.000 0.209 858 L C 1.972 178.632 176.870 -0.349 0.000 1.083 858 L CA 0.997 55.532 54.840 -0.509 0.000 0.752 858 L CB -0.883 40.930 42.059 -0.411 0.000 0.899 858 L HN 0.319 nan 8.230 nan 0.000 0.433 859 D N -0.535 119.652 120.400 -0.355 0.000 2.123 859 D HA -0.130 4.510 4.640 0.000 0.000 0.200 859 D C 2.259 178.418 176.300 -0.235 0.000 0.976 859 D CA 1.136 55.000 54.000 -0.227 0.000 0.831 859 D CB -0.327 40.358 40.800 -0.190 0.000 0.974 859 D HN 0.345 nan 8.370 nan 0.000 0.469 860 C N 0.338 119.403 119.300 -0.392 0.000 2.419 860 C HA -0.123 4.337 4.460 0.000 0.000 0.281 860 C C 1.546 176.377 174.990 -0.266 0.000 1.336 860 C CA 0.015 58.820 59.018 -0.355 0.000 1.770 860 C CB -0.924 26.533 27.740 -0.471 0.000 1.929 860 C HN 0.438 nan 8.230 nan 0.000 0.509 861 W N 0.853 121.874 121.300 -0.465 0.000 3.305 861 W HA 0.298 4.958 4.660 0.000 0.000 0.392 861 W C 0.532 176.950 176.519 -0.168 0.000 1.121 861 W CA -0.668 56.198 57.345 -0.797 0.000 1.909 861 W CB -1.196 27.689 29.460 -0.958 0.000 1.065 861 W HN 0.412 nan 8.180 nan 0.000 0.714 862 Q N 1.054 120.947 119.800 0.155 0.000 2.330 862 Q HA -0.054 4.286 4.340 0.000 0.000 0.279 862 Q C 1.669 177.855 176.000 0.310 0.000 1.024 862 Q CA 0.437 56.346 55.803 0.177 0.000 0.900 862 Q CB 1.495 30.284 28.738 0.086 0.000 1.221 862 Q HN 0.233 nan 8.270 nan 0.000 0.396 863 K N 2.029 122.570 120.400 0.235 0.000 2.032 863 K HA -0.189 4.131 4.320 0.000 0.000 0.209 863 K C 0.308 176.984 176.600 0.127 0.000 1.048 863 K CA 1.373 57.774 56.287 0.190 0.000 0.927 863 K CB 0.156 32.722 32.500 0.110 0.000 0.712 863 K HN 0.529 nan 8.250 nan 0.000 0.441 864 D N 0.372 120.831 120.400 0.097 0.000 2.336 864 D HA -0.012 4.628 4.640 0.000 0.000 0.249 864 D C 0.970 177.315 176.300 0.075 0.000 1.213 864 D CA -0.167 53.873 54.000 0.066 0.000 0.870 864 D CB 0.919 41.746 40.800 0.045 0.000 1.076 864 D HN 0.278 nan 8.370 nan 0.000 0.483 865 R N 3.345 123.885 120.500 0.066 0.000 2.139 865 R HA -0.193 4.147 4.340 0.000 0.000 0.243 865 R C 0.881 177.205 176.300 0.041 0.000 1.145 865 R CA 1.638 57.777 56.100 0.064 0.000 0.976 865 R CB -0.526 29.795 30.300 0.035 0.000 0.866 865 R HN 0.345 nan 8.270 nan 0.000 0.449 866 N N 0.394 119.112 118.700 0.031 0.000 2.453 866 N HA -0.068 4.672 4.740 0.000 0.000 0.183 866 N C 0.617 176.133 175.510 0.010 0.000 1.041 866 N CA 0.932 53.993 53.050 0.018 0.000 0.900 866 N CB -0.011 38.487 38.487 0.017 0.000 0.961 866 N HN 0.350 nan 8.380 nan 0.000 0.443 867 N N 0.491 119.201 118.700 0.017 0.000 2.336 867 N HA 0.049 4.789 4.740 0.000 0.000 0.189 867 N C -0.125 175.378 175.510 -0.011 0.000 1.113 867 N CA 0.210 53.263 53.050 0.004 0.000 0.858 867 N CB 0.374 38.868 38.487 0.012 0.000 0.970 867 N HN 0.226 nan 8.380 nan 0.000 0.471 868 R N 1.369 121.865 120.500 -0.007 0.000 2.641 868 R HA 0.225 4.565 4.340 0.000 0.000 0.269 868 R C -2.066 174.183 176.300 -0.086 0.000 1.074 868 R CA -1.171 54.905 56.100 -0.040 0.000 1.133 868 R CB 0.002 30.295 30.300 -0.012 0.000 1.029 868 R HN 0.039 nan 8.270 nan 0.000 0.488 869 P HA 0.061 nan 4.420 nan 0.000 0.272 869 P C -0.973 176.200 177.300 -0.211 0.000 1.230 869 P CA -0.171 62.839 63.100 -0.149 0.000 0.788 869 P CB 0.579 32.180 31.700 -0.165 0.000 0.949 870 K N 0.980 121.278 120.400 -0.169 0.000 2.098 870 K HA 0.219 4.539 4.320 0.000 0.000 0.257 870 K C 1.215 177.681 176.600 -0.222 0.000 0.999 870 K CA -0.518 55.660 56.287 -0.182 0.000 0.924 870 K CB -0.178 32.283 32.500 -0.064 0.000 1.028 870 K HN 0.292 nan 8.250 nan 0.000 0.466 871 F N 1.029 120.918 119.950 -0.103 0.000 2.161 871 F HA -0.207 4.320 4.527 0.000 0.000 0.300 871 F C 2.398 178.121 175.800 -0.129 0.000 1.089 871 F CA 1.667 59.569 58.000 -0.162 0.000 1.282 871 F CB -0.232 38.669 39.000 -0.165 0.000 1.010 871 F HN 0.745 nan 8.300 nan 0.000 0.485 872 E N 0.093 120.346 120.200 0.088 0.000 2.118 872 E HA -0.269 4.081 4.350 0.000 0.000 0.195 872 E C 2.043 178.645 176.600 0.003 0.000 0.992 872 E CA 1.565 57.990 56.400 0.041 0.000 0.804 872 E CB -0.121 29.601 29.700 0.038 0.000 0.741 872 E HN 0.534 nan 8.360 nan 0.000 0.458 873 Q N 0.058 119.843 119.800 -0.026 0.000 2.119 873 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 873 Q C 2.344 178.312 176.000 -0.053 0.000 0.972 873 Q CA 1.320 57.098 55.803 -0.042 0.000 0.847 873 Q CB -0.022 28.680 28.738 -0.059 0.000 0.903 873 Q HN 0.417 nan 8.270 nan 0.000 0.433 874 I N 0.085 120.605 120.570 -0.083 0.000 2.179 874 I HA -0.271 3.899 4.170 0.000 0.000 0.242 874 I C 2.175 178.263 176.117 -0.049 0.000 1.088 874 I CA 0.904 62.147 61.300 -0.095 0.000 1.357 874 I CB -0.309 37.570 38.000 -0.202 0.000 1.051 874 I HN 0.048 nan 8.210 nan 0.000 0.409 875 V N -0.076 119.821 119.914 -0.029 0.000 2.332 875 V HA -0.330 3.790 4.120 0.000 0.000 0.248 875 V C 2.596 178.689 176.094 -0.002 0.000 1.055 875 V CA 2.286 64.582 62.300 -0.007 0.000 1.038 875 V CB -0.701 31.126 31.823 0.006 0.000 0.651 875 V HN 0.446 nan 8.190 nan 0.000 0.450 876 S N -0.478 115.219 115.700 -0.006 0.000 2.356 876 S HA -0.164 4.306 4.470 0.000 0.000 0.223 876 S C 1.915 176.511 174.600 -0.007 0.000 1.032 876 S CA 1.805 60.002 58.200 -0.005 0.000 1.005 876 S CB -0.380 62.816 63.200 -0.007 0.000 0.867 876 S HN 0.497 nan 8.310 nan 0.000 0.449 877 I N 1.324 121.886 120.570 -0.014 0.000 2.151 877 I HA -0.231 3.939 4.170 0.000 0.000 0.243 877 I C 2.206 178.322 176.117 -0.001 0.000 1.080 877 I CA 1.335 62.627 61.300 -0.013 0.000 1.339 877 I CB -0.362 37.624 38.000 -0.024 0.000 1.039 877 I HN 0.315 nan 8.210 nan 0.000 0.409 878 L N -0.102 121.126 121.223 0.007 0.000 2.093 878 L HA -0.207 4.133 4.340 0.000 0.000 0.208 878 L C 2.127 179.004 176.870 0.012 0.000 1.085 878 L CA 1.070 55.921 54.840 0.018 0.000 0.755 878 L CB -0.718 41.363 42.059 0.037 0.000 0.904 878 L HN 0.243 nan 8.230 nan 0.000 0.435 879 D N 0.363 120.768 120.400 0.008 0.000 2.149 879 D HA -0.174 4.466 4.640 0.000 0.000 0.198 879 D C 2.191 178.494 176.300 0.004 0.000 0.990 879 D CA 1.142 55.145 54.000 0.006 0.000 0.839 879 D CB -0.010 40.793 40.800 0.005 0.000 0.948 879 D HN 0.235 nan 8.370 nan 0.000 0.460 880 K N 0.041 120.443 120.400 0.002 0.000 2.057 880 K HA -0.037 4.283 4.320 0.000 0.000 0.207 880 K C 2.266 178.868 176.600 0.003 0.000 1.049 880 K CA 0.512 56.800 56.287 0.002 0.000 0.931 880 K CB -0.094 32.406 32.500 -0.001 0.000 0.714 880 K HN 0.173 nan 8.250 nan 0.000 0.440 881 L N 0.555 121.781 121.223 0.005 0.000 2.093 881 L HA -0.161 4.179 4.340 0.000 0.000 0.208 881 L C 2.256 179.131 176.870 0.008 0.000 1.085 881 L CA 0.943 55.787 54.840 0.007 0.000 0.755 881 L CB -0.350 41.715 42.059 0.009 0.000 0.904 881 L HN 0.146 nan 8.230 nan 0.000 0.435 882 I N -0.428 120.147 120.570 0.008 0.000 2.315 882 I HA -0.268 3.902 4.170 0.000 0.000 0.248 882 I C 2.825 178.945 176.117 0.006 0.000 1.117 882 I CA 1.127 62.432 61.300 0.007 0.000 1.404 882 I CB -0.247 37.757 38.000 0.006 0.000 1.071 882 I HN 0.193 nan 8.210 nan 0.000 0.419 883 R N 0.946 121.449 120.500 0.005 0.000 2.115 883 R HA -0.123 4.217 4.340 0.000 0.000 0.226 883 R C 0.694 176.997 176.300 0.005 0.000 1.100 883 R CA 1.258 57.360 56.100 0.004 0.000 0.980 883 R CB 0.059 30.361 30.300 0.003 0.000 0.875 883 R HN 0.209 nan 8.270 nan 0.000 0.445 884 N N 0.191 118.894 118.700 0.005 0.000 2.844 884 N HA 0.180 4.920 4.740 0.000 0.000 0.268 884 N C -2.210 173.304 175.510 0.008 0.000 1.574 884 N CA -2.131 50.922 53.050 0.006 0.000 0.838 884 N CB 1.625 40.115 38.487 0.005 0.000 1.177 884 N HN -0.037 nan 8.380 nan 0.000 0.495 885 P HA -0.008 nan 4.420 nan 0.000 0.222 885 P C 1.374 178.681 177.300 0.012 0.000 1.147 885 P CA 0.739 63.846 63.100 0.012 0.000 0.790 885 P CB 0.106 31.814 31.700 0.013 0.000 0.780 886 G N 0.200 109.006 108.800 0.010 0.000 2.450 886 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 886 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 886 G C 1.744 176.651 174.900 0.010 0.000 1.130 886 G CA 0.821 45.927 45.100 0.010 0.000 0.760 886 G HN 0.200 nan 8.290 nan 0.000 0.557 887 S N 0.509 116.215 115.700 0.010 0.000 2.389 887 S HA -0.136 4.334 4.470 0.000 0.000 0.231 887 S C 2.151 176.758 174.600 0.013 0.000 1.052 887 S CA 1.184 59.390 58.200 0.010 0.000 1.053 887 S CB -0.287 62.918 63.200 0.008 0.000 0.886 887 S HN 0.366 nan 8.310 nan 0.000 0.456 888 L N 0.668 121.899 121.223 0.014 0.000 2.549 888 L HA -0.026 4.314 4.340 0.000 0.000 0.229 888 L C 1.965 178.846 176.870 0.018 0.000 1.158 888 L CA 0.822 55.672 54.840 0.017 0.000 0.842 888 L CB -0.362 41.709 42.059 0.019 0.000 0.952 888 L HN 0.235 nan 8.230 nan 0.000 0.452 889 K N 0.255 120.665 120.400 0.016 0.000 2.365 889 K HA 0.094 4.414 4.320 0.000 0.000 0.197 889 K C 0.503 177.112 176.600 0.014 0.000 1.042 889 K CA 0.349 56.645 56.287 0.015 0.000 0.987 889 K CB 0.134 32.642 32.500 0.012 0.000 0.779 889 K HN 0.219 nan 8.250 nan 0.000 0.484 890 I N 2.832 123.411 120.570 0.015 0.000 2.421 890 I HA -0.007 4.163 4.170 0.000 0.000 0.291 890 I C -0.121 176.008 176.117 0.020 0.000 1.089 890 I CA 0.004 61.314 61.300 0.016 0.000 1.354 890 I CB 0.236 38.246 38.000 0.017 0.000 1.413 890 I HN -0.038 nan 8.210 nan 0.000 0.513 891 I N 5.290 125.870 120.570 0.017 0.000 2.607 891 I HA 0.296 4.466 4.170 0.000 0.000 0.305 891 I C 0.608 176.734 176.117 0.014 0.000 0.995 891 I CA -0.505 60.804 61.300 0.015 0.000 1.148 891 I CB 1.755 39.760 38.000 0.008 0.000 1.323 891 I HN 0.426 nan 8.210 nan 0.000 0.461 892 T N 3.237 117.797 114.554 0.009 0.000 2.913 892 T HA 0.201 4.551 4.350 0.000 0.000 0.297 892 T C 0.596 175.282 174.700 -0.023 0.000 1.029 892 T CA -0.517 61.580 62.100 -0.006 0.000 1.104 892 T CB 0.456 69.296 68.868 -0.046 0.000 0.964 892 T HN 0.713 nan 8.240 nan 0.000 0.532 893 S N 1.789 117.479 115.700 -0.017 0.000 2.560 893 S HA 0.497 4.967 4.470 0.000 0.000 0.284 893 S C 0.735 175.322 174.600 -0.022 0.000 1.327 893 S CA -0.483 57.709 58.200 -0.013 0.000 1.055 893 S CB -0.266 62.932 63.200 -0.003 0.000 0.868 893 S HN 1.668 nan 8.310 nan 0.000 0.506 899 S N 2.793 118.241 115.700 -0.420 0.000 3.455 899 S HA 0.227 4.697 4.470 0.000 0.000 0.288 899 S C 0.402 174.522 174.600 -0.800 0.000 1.231 899 S CA -0.338 57.308 58.200 -0.924 0.000 1.031 899 S CB -0.572 61.644 63.200 -1.641 0.000 1.570 899 S HN 0.445 nan 8.310 nan 0.000 0.519 900 N N 2.183 120.713 118.700 -0.283 0.000 2.321 900 N HA 0.434 5.174 4.740 0.000 0.000 0.290 900 N C -1.072 174.564 175.510 0.209 0.000 1.212 900 N CA -0.901 52.131 53.050 -0.029 0.000 0.767 900 N CB 1.013 39.486 38.487 -0.023 0.000 1.494 900 N HN 0.190 nan 8.380 nan 0.000 0.479 901 L N 0.447 121.814 121.223 0.240 0.000 2.399 901 L HA 0.443 4.783 4.340 0.000 0.000 0.266 901 L C 0.113 177.203 176.870 0.366 0.000 1.114 901 L CA -0.849 54.175 54.840 0.306 0.000 0.804 901 L CB 0.706 42.937 42.059 0.288 0.000 1.146 901 L HN 0.325 nan 8.230 nan 0.000 0.451 902 L N 3.066 124.486 121.223 0.329 0.000 2.307 902 L HA 0.428 4.768 4.340 0.000 0.000 0.284 902 L C -0.186 176.740 176.870 0.094 0.000 1.023 902 L CA -0.607 54.379 54.840 0.243 0.000 0.810 902 L CB 1.946 44.129 42.059 0.207 0.000 1.231 902 L HN 0.474 nan 8.230 nan 0.000 0.423 903 L N 3.769 124.890 121.223 -0.169 0.000 2.433 903 L HA 0.071 4.411 4.340 0.000 0.000 0.275 903 L C 0.140 176.886 176.870 -0.207 0.000 1.128 903 L CA 0.581 55.079 54.840 -0.571 0.000 0.875 903 L CB 0.190 41.847 42.059 -0.670 0.000 1.171 903 L HN 0.802 nan 8.230 nan 0.000 0.463 904 D N 2.016 122.325 120.400 -0.152 0.000 3.927 904 D HA -0.337 4.303 4.640 0.000 0.000 0.142 904 D C 0.018 176.344 176.300 0.043 0.000 0.830 904 D CA 1.586 55.568 54.000 -0.030 0.000 1.091 904 D CB -0.431 40.349 40.800 -0.034 0.000 0.495 904 D HN 0.703 nan 8.370 nan 0.000 0.489 905 Q N 0.000 119.829 119.800 0.049 0.000 2.315 905 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 905 Q CA 0.000 55.874 55.803 0.118 0.000 1.022 905 Q CB 0.000 28.797 28.738 0.099 0.000 1.108 905 Q HN 0.000 nan 8.270 nan 0.000 0.481