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 2qoi_1_A DATA FIRST_RESID 595 DATA SEQUENCE TFVDPXXXXX XXXXVHEFAK ELDATNISID KVVGAGEFGE VCSGRLKLPS DATA SEQUENCE KKEISVAIKT LKVGYTEKQR RDFLGEASIM GQFDHPNIIR LEGVVTKSKP DATA SEQUENCE VMIVTEYMEN GSLDSFLRKH DAQFTVIQLV GMLRGIASGM KYLSDMGYVH DATA SEQUENCE RDLAARNILI NSNLVCKVSD FXXXXXXXXX XXXXXXXXXX XXPIRWTSPE DATA SEQUENCE AIAYRKFTSA SDVWSYGIVL WEVMSYGERP YWEMSNQDVI KAVDEGYRLP DATA SEQUENCE PPMDCPAALY QLMLDCWQKD RNNRPKFEQI VSILDKLIRN PGSLKIITXX 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 0.000 174.751 174.700 0.085 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 3.694 123.647 119.950 0.005 0.000 2.529 596 F HA 0.568 5.095 4.527 0.000 0.000 0.365 596 F C -0.375 175.408 175.800 -0.029 0.000 1.102 596 F CA -0.143 57.842 58.000 -0.026 0.000 1.271 596 F CB 0.546 39.641 39.000 0.157 0.000 1.120 596 F HN 0.345 nan 8.300 nan 0.000 0.579 597 V N 6.281 125.627 119.914 -0.947 0.000 2.409 597 V HA 0.148 4.268 4.120 0.000 0.000 0.291 597 V C -0.352 175.049 176.094 -1.154 0.000 1.020 597 V CA -1.019 60.840 62.300 -0.734 0.000 0.848 597 V CB 1.362 33.006 31.823 -0.298 0.000 0.990 597 V HN 0.690 nan 8.190 nan 0.000 0.430 598 D N 6.099 126.067 120.400 -0.720 0.000 2.383 598 D HA 0.244 4.884 4.640 0.000 0.000 0.252 598 D C -1.892 174.285 176.300 -0.204 0.000 1.166 598 D CA -0.646 53.124 54.000 -0.383 0.000 0.879 598 D CB 1.726 42.512 40.800 -0.022 0.000 1.164 598 D HN 0.331 nan 8.370 nan 0.000 0.462 610 H N 1.182 120.202 119.070 -0.082 0.000 2.457 610 H HA -0.054 4.503 4.556 0.000 0.000 0.294 610 H C 2.070 177.294 175.328 -0.172 0.000 1.064 610 H CA 1.621 57.608 56.048 -0.101 0.000 1.330 610 H CB 0.218 29.927 29.762 -0.089 0.000 1.395 610 H HN 0.666 nan 8.280 nan 0.000 0.541 611 E N 0.364 120.442 120.200 -0.203 0.000 2.106 611 E HA -0.127 4.223 4.350 0.000 0.000 0.192 611 E C 0.494 176.702 176.600 -0.654 0.000 0.984 611 E CA 0.882 56.972 56.400 -0.516 0.000 0.806 611 E CB 0.142 29.342 29.700 -0.833 0.000 0.750 611 E HN 0.279 nan 8.360 nan 0.000 0.458 612 F N -0.735 119.156 119.950 -0.097 0.000 2.746 612 F HA 0.432 4.959 4.527 -0.000 0.000 0.320 612 F C 0.081 175.812 175.800 -0.114 0.000 1.097 612 F CA -0.179 57.748 58.000 -0.123 0.000 1.195 612 F CB 1.197 40.088 39.000 -0.181 0.000 1.056 612 F HN -0.069 nan 8.300 nan 0.000 0.562 613 A N 0.594 123.433 122.820 0.032 0.000 2.356 613 A HA 0.614 4.934 4.320 0.000 0.000 0.310 613 A C -0.339 177.249 177.584 0.007 0.000 1.075 613 A CA -0.806 51.232 52.037 0.002 0.000 0.746 613 A CB 0.888 19.868 19.000 -0.034 0.000 1.221 613 A HN 0.116 nan 8.150 nan 0.000 0.443 614 K N 1.471 121.874 120.400 0.006 0.000 2.368 614 K HA 0.216 4.536 4.320 0.000 0.000 0.282 614 K C -0.228 176.383 176.600 0.019 0.000 1.035 614 K CA -0.066 56.227 56.287 0.010 0.000 0.973 614 K CB 0.788 33.291 32.500 0.005 0.000 0.957 614 K HN 0.692 nan 8.250 nan 0.000 0.474 615 E N 3.883 124.100 120.200 0.029 0.000 2.217 615 E HA 0.078 4.428 4.350 0.000 0.000 0.279 615 E C -0.981 175.630 176.600 0.018 0.000 1.068 615 E CA -0.093 56.326 56.400 0.033 0.000 0.882 615 E CB 0.249 29.971 29.700 0.037 0.000 1.039 615 E HN 0.342 nan 8.360 nan 0.000 0.418 616 L N 3.340 124.575 121.223 0.019 0.000 2.375 616 L HA 0.307 4.647 4.340 0.000 0.000 0.271 616 L C 0.360 177.238 176.870 0.015 0.000 1.107 616 L CA -0.825 54.024 54.840 0.014 0.000 0.806 616 L CB 0.940 43.009 42.059 0.016 0.000 1.146 616 L HN 0.538 nan 8.230 nan 0.000 0.447 617 D N 1.428 121.834 120.400 0.010 0.000 2.325 617 D HA 0.201 4.841 4.640 0.000 0.000 0.251 617 D C 0.726 177.033 176.300 0.012 0.000 1.196 617 D CA -0.133 53.873 54.000 0.009 0.000 0.866 617 D CB 1.974 42.777 40.800 0.005 0.000 1.101 617 D HN 0.594 nan 8.370 nan 0.000 0.476 618 A N 3.090 125.918 122.820 0.015 0.000 2.076 618 A HA -0.174 4.146 4.320 0.000 0.000 0.220 618 A C 1.988 179.579 177.584 0.012 0.000 1.160 618 A CA 2.005 54.052 52.037 0.016 0.000 0.653 618 A CB -0.788 18.224 19.000 0.020 0.000 0.801 618 A HN 0.704 nan 8.150 nan 0.000 0.455 619 T N -2.665 111.894 114.554 0.009 0.000 3.051 619 T HA -0.083 4.267 4.350 0.000 0.000 0.269 619 T C 1.123 175.826 174.700 0.005 0.000 1.127 619 T CA 1.548 63.651 62.100 0.006 0.000 1.107 619 T CB -0.702 68.169 68.868 0.005 0.000 0.898 619 T HN 0.627 nan 8.240 nan 0.000 0.517 620 N N 0.114 118.817 118.700 0.005 0.000 2.336 620 N HA 0.331 5.071 4.740 0.000 0.000 0.189 620 N C -0.352 175.161 175.510 0.004 0.000 1.113 620 N CA -0.037 53.016 53.050 0.004 0.000 0.858 620 N CB 0.188 38.678 38.487 0.004 0.000 0.970 620 N HN 0.451 nan 8.380 nan 0.000 0.471 621 I N 0.812 121.386 120.570 0.007 0.000 2.378 621 I HA 0.229 4.399 4.170 0.000 0.000 0.291 621 I C -0.363 175.758 176.117 0.007 0.000 0.992 621 I CA -0.647 60.659 61.300 0.009 0.000 1.154 621 I CB 1.532 39.543 38.000 0.017 0.000 1.315 621 I HN -0.040 nan 8.210 nan 0.000 0.448 622 S N 6.526 122.227 115.700 0.002 0.000 2.542 622 S HA 0.724 5.194 4.470 0.000 0.000 0.293 622 S C -0.734 173.865 174.600 -0.001 0.000 1.089 622 S CA -0.824 57.376 58.200 -0.000 0.000 0.961 622 S CB 1.917 65.113 63.200 -0.006 0.000 1.062 622 S HN 0.432 nan 8.310 nan 0.000 0.483 623 I N 2.191 122.763 120.570 0.004 0.000 2.354 623 I HA 0.340 4.510 4.170 0.000 0.000 0.292 623 I C -0.169 175.948 176.117 0.001 0.000 0.989 623 I CA -0.528 60.777 61.300 0.008 0.000 1.188 623 I CB 1.575 39.586 38.000 0.019 0.000 1.342 623 I HN 0.705 nan 8.210 nan 0.000 0.457 624 D N 4.018 124.415 120.400 -0.006 0.000 2.423 624 D HA 0.125 4.765 4.640 0.000 0.000 0.212 624 D C 0.249 176.550 176.300 0.003 0.000 1.060 624 D CA 0.761 54.754 54.000 -0.012 0.000 0.872 624 D CB 0.633 41.410 40.800 -0.039 0.000 1.012 624 D HN 0.356 nan 8.370 nan 0.000 0.503 625 K N 0.580 120.990 120.400 0.016 0.000 2.582 625 K HA 0.257 4.578 4.320 0.000 0.000 0.259 625 K C -1.727 174.899 176.600 0.044 0.000 0.973 625 K CA -0.354 55.952 56.287 0.031 0.000 0.880 625 K CB 1.835 34.358 32.500 0.038 0.000 1.310 625 K HN -0.302 nan 8.250 nan 0.000 0.443 626 V N 4.586 124.525 119.914 0.042 0.000 2.498 626 V HA 0.146 4.266 4.120 0.000 0.000 0.279 626 V C 1.079 177.205 176.094 0.054 0.000 1.048 626 V CA -0.436 61.892 62.300 0.047 0.000 0.967 626 V CB 1.323 33.170 31.823 0.039 0.000 0.988 626 V HN 0.697 nan 8.190 nan 0.000 0.473 627 V N 3.289 123.240 119.914 0.062 0.000 2.403 627 V HA 0.529 4.649 4.120 0.000 0.000 0.239 627 V C 1.115 177.241 176.094 0.053 0.000 1.041 627 V CA 1.604 63.942 62.300 0.064 0.000 1.051 627 V CB -0.065 31.803 31.823 0.075 0.000 0.704 627 V HN 1.085 nan 8.190 nan 0.000 0.472 628 G N -1.255 107.577 108.800 0.052 0.000 2.356 628 G HA2 0.553 4.513 3.960 0.000 0.000 0.281 628 G HA3 0.553 4.513 3.960 0.000 0.000 0.281 628 G C -1.538 173.388 174.900 0.044 0.000 1.246 628 G CA -0.067 45.059 45.100 0.044 0.000 0.889 628 G HN 0.553 nan 8.290 nan 0.000 0.486 629 A N -0.558 122.284 122.820 0.036 0.000 2.290 629 A HA 0.841 5.161 4.320 0.000 0.000 0.310 629 A C 0.689 178.295 177.584 0.037 0.000 1.202 629 A CA 0.601 52.658 52.037 0.033 0.000 0.837 629 A CB 0.737 19.749 19.000 0.019 0.000 1.139 629 A HN 1.910 nan 8.150 nan 0.000 0.509 630 G N -0.080 108.751 108.800 0.051 0.000 2.642 630 G HA2 0.419 4.379 3.960 0.000 0.000 0.291 630 G HA3 0.419 4.379 3.960 0.000 0.000 0.291 630 G C 0.598 175.506 174.900 0.012 0.000 1.345 630 G CA 0.198 45.336 45.100 0.063 0.000 1.043 630 G HN 0.818 nan 8.290 nan 0.000 0.528 631 E N -1.188 118.998 120.200 -0.022 0.000 2.077 631 E HA -0.103 4.247 4.350 0.000 0.000 0.193 631 E C 1.257 177.623 176.600 -0.389 0.000 0.989 631 E CA 1.272 57.519 56.400 -0.256 0.000 0.800 631 E CB -0.108 29.345 29.700 -0.412 0.000 0.746 631 E HN 0.405 nan 8.360 nan 0.000 0.452 632 F N -1.125 118.856 119.950 0.052 0.000 2.678 632 F HA 0.395 4.922 4.527 0.000 0.000 0.305 632 F C 0.913 176.631 175.800 -0.136 0.000 1.090 632 F CA 0.349 58.327 58.000 -0.036 0.000 1.272 632 F CB 1.676 40.655 39.000 -0.035 0.000 1.060 632 F HN 0.158 nan 8.300 nan 0.000 0.576 633 G N -0.701 108.135 108.800 0.060 0.000 2.455 633 G HA2 0.136 4.096 3.960 0.000 0.000 0.223 633 G HA3 0.136 4.096 3.960 0.000 0.000 0.223 633 G C -1.325 173.599 174.900 0.039 0.000 1.226 633 G CA -0.866 44.239 45.100 0.008 0.000 0.948 633 G HN -0.208 nan 8.290 nan 0.000 0.478 634 E N -0.178 120.043 120.200 0.036 0.000 2.280 634 E HA 0.559 4.909 4.350 0.000 0.000 0.264 634 E C -0.032 176.619 176.600 0.086 0.000 1.064 634 E CA -0.467 55.965 56.400 0.054 0.000 0.900 634 E CB 2.070 31.795 29.700 0.042 0.000 1.123 634 E HN 1.251 nan 8.360 nan 0.000 0.418 635 V N -1.528 118.436 119.914 0.084 0.000 2.588 635 V HA 0.779 4.899 4.120 0.000 0.000 0.304 635 V C -0.053 176.091 176.094 0.085 0.000 1.042 635 V CA -0.837 61.521 62.300 0.098 0.000 0.877 635 V CB 0.825 32.706 31.823 0.098 0.000 0.996 635 V HN 0.936 nan 8.190 nan 0.000 0.425 636 C N 1.988 121.343 119.300 0.091 0.000 3.316 636 C HA 1.027 5.487 4.460 0.000 0.000 0.360 636 C C -0.062 174.987 174.990 0.098 0.000 1.560 636 C CA 0.106 59.174 59.018 0.083 0.000 1.229 636 C CB 1.173 28.951 27.740 0.064 0.000 1.823 636 C HN 1.696 nan 8.230 nan 0.000 0.440 637 S N -0.205 115.546 115.700 0.085 0.000 2.661 637 S HA 1.032 5.502 4.470 0.000 0.000 0.285 637 S C -0.326 174.278 174.600 0.005 0.000 1.138 637 S CA 0.224 58.470 58.200 0.077 0.000 0.855 637 S CB 1.451 64.732 63.200 0.136 0.000 1.136 637 S HN 2.726 nan 8.310 nan 0.000 0.484 638 G N 0.458 109.230 108.800 -0.047 0.000 2.435 638 G HA2 0.539 4.499 3.960 0.000 0.000 0.228 638 G HA3 0.539 4.499 3.960 0.000 0.000 0.228 638 G C -2.004 172.843 174.900 -0.087 0.000 1.198 638 G CA -0.859 44.205 45.100 -0.061 0.000 0.948 638 G HN 0.688 nan 8.290 nan 0.000 0.487 639 R N -0.631 119.838 120.500 -0.051 0.000 2.686 639 R HA 0.698 5.038 4.340 0.000 0.000 0.283 639 R C -1.745 174.542 176.300 -0.021 0.000 0.978 639 R CA -0.736 55.336 56.100 -0.048 0.000 0.897 639 R CB 1.921 32.192 30.300 -0.049 0.000 1.192 639 R HN 0.562 nan 8.270 nan 0.000 0.457 640 L N 1.737 122.951 121.223 -0.015 0.000 2.356 640 L HA 0.469 4.809 4.340 0.000 0.000 0.277 640 L C -0.690 176.176 176.870 -0.006 0.000 0.996 640 L CA -0.635 54.203 54.840 -0.004 0.000 0.822 640 L CB 1.521 43.583 42.059 0.005 0.000 1.256 640 L HN 0.407 nan 8.230 nan 0.000 0.413 641 K N 4.766 125.164 120.400 -0.004 0.000 2.262 641 K HA 0.524 4.844 4.320 0.000 0.000 0.282 641 K C -0.931 175.668 176.600 -0.002 0.000 1.066 641 K CA -0.145 56.139 56.287 -0.004 0.000 0.901 641 K CB 0.319 32.816 32.500 -0.004 0.000 1.089 641 K HN 0.697 nan 8.250 nan 0.000 0.476 642 L N 6.439 127.661 121.223 -0.002 0.000 2.466 642 L HA 0.279 4.619 4.340 0.000 0.000 0.257 642 L C -1.358 175.511 176.870 -0.002 0.000 1.189 642 L CA -2.045 52.794 54.840 -0.001 0.000 0.813 642 L CB 0.561 42.619 42.059 -0.002 0.000 1.118 642 L HN 0.613 nan 8.230 nan 0.000 0.471 643 P HA -0.144 nan 4.420 nan 0.000 0.218 643 P C 1.286 178.584 177.300 -0.003 0.000 1.148 643 P CA 1.066 64.164 63.100 -0.003 0.000 0.822 643 P CB 0.130 31.828 31.700 -0.003 0.000 0.784 644 S N -1.623 114.075 115.700 -0.003 0.000 2.607 644 S HA 0.027 4.497 4.470 0.000 0.000 0.224 644 S C 0.875 175.473 174.600 -0.004 0.000 0.969 644 S CA 0.331 58.528 58.200 -0.004 0.000 0.927 644 S CB -0.729 62.469 63.200 -0.004 0.000 0.772 644 S HN -0.014 nan 8.310 nan 0.000 0.533 645 K N -0.750 119.648 120.400 -0.004 0.000 3.583 645 K HA -0.175 4.145 4.320 0.000 0.000 0.287 645 K C 0.129 176.726 176.600 -0.005 0.000 1.269 645 K CA 1.410 57.694 56.287 -0.004 0.000 0.998 645 K CB -2.026 30.472 32.500 -0.004 0.000 1.284 645 K HN 0.679 nan 8.250 nan 0.000 0.472 646 K N 2.119 122.517 120.400 -0.004 0.000 2.469 646 K HA 0.045 4.365 4.320 0.000 0.000 0.274 646 K C -0.411 176.185 176.600 -0.006 0.000 0.983 646 K CA 0.651 56.935 56.287 -0.005 0.000 0.974 646 K CB 0.388 32.886 32.500 -0.004 0.000 0.913 646 K HN 0.098 nan 8.250 nan 0.000 0.493 647 E N 4.014 124.209 120.200 -0.008 0.000 2.176 647 E HA 0.332 4.682 4.350 0.000 0.000 0.267 647 E C -0.689 175.903 176.600 -0.014 0.000 0.893 647 E CA -0.680 55.713 56.400 -0.012 0.000 0.761 647 E CB 1.306 30.997 29.700 -0.015 0.000 1.133 647 E HN 0.513 nan 8.360 nan 0.000 0.409 648 I N -1.596 118.965 120.570 -0.015 0.000 2.785 648 I HA 0.564 4.734 4.170 0.000 0.000 0.302 648 I C -0.235 175.862 176.117 -0.034 0.000 1.069 648 I CA -0.976 60.316 61.300 -0.014 0.000 1.045 648 I CB 2.190 40.193 38.000 0.005 0.000 1.236 648 I HN 0.176 nan 8.210 nan 0.000 0.429 649 S N 2.753 118.421 115.700 -0.055 0.000 2.580 649 S HA 0.605 5.075 4.470 0.000 0.000 0.274 649 S C -0.135 174.458 174.600 -0.012 0.000 1.329 649 S CA -0.542 57.575 58.200 -0.138 0.000 1.036 649 S CB 1.320 64.296 63.200 -0.372 0.000 0.919 649 S HN 0.661 nan 8.310 nan 0.000 0.515 650 V N -0.737 119.170 119.914 -0.012 0.000 3.049 650 V HA 0.958 5.078 4.120 0.000 0.000 0.309 650 V C -0.375 175.814 176.094 0.158 0.000 1.148 650 V CA -1.435 60.925 62.300 0.099 0.000 0.990 650 V CB 1.361 33.216 31.823 0.054 0.000 1.039 650 V HN 0.921 nan 8.190 nan 0.000 0.430 651 A N 3.376 126.312 122.820 0.194 0.000 2.327 651 A HA 0.907 5.227 4.320 0.000 0.000 0.283 651 A C -0.477 177.174 177.584 0.112 0.000 1.127 651 A CA -0.514 51.625 52.037 0.171 0.000 0.810 651 A CB 0.246 19.332 19.000 0.144 0.000 1.066 651 A HN 0.935 nan 8.150 nan 0.000 0.492 652 I N 1.673 122.308 120.570 0.108 0.000 2.533 652 I HA 0.383 4.553 4.170 0.000 0.000 0.290 652 I C -0.258 175.933 176.117 0.125 0.000 1.056 652 I CA -0.367 60.993 61.300 0.100 0.000 1.057 652 I CB 2.344 40.392 38.000 0.081 0.000 1.240 652 I HN 0.583 nan 8.210 nan 0.000 0.423 653 K N 3.775 124.275 120.400 0.165 0.000 2.378 653 K HA 0.631 4.951 4.320 0.000 0.000 0.252 653 K C -0.796 175.989 176.600 0.308 0.000 0.931 653 K CA -0.750 55.683 56.287 0.242 0.000 0.794 653 K CB 2.701 35.392 32.500 0.319 0.000 1.181 653 K HN 0.721 nan 8.250 nan 0.000 0.425 654 T N -0.644 114.009 114.554 0.165 0.000 2.918 654 T HA 0.467 4.817 4.350 0.000 0.000 0.286 654 T C -0.519 173.979 174.700 -0.336 0.000 1.026 654 T CA -0.971 61.130 62.100 0.002 0.000 1.031 654 T CB 1.208 70.076 68.868 -0.000 0.000 1.046 654 T HN 0.308 nan 8.240 nan 0.000 0.479 655 L N 2.734 123.605 121.223 -0.587 0.000 2.292 655 L HA 0.424 4.764 4.340 0.000 0.000 0.284 655 L C 0.528 177.255 176.870 -0.238 0.000 1.065 655 L CA -0.571 53.825 54.840 -0.741 0.000 0.806 655 L CB 0.524 42.019 42.059 -0.940 0.000 1.175 655 L HN 0.883 nan 8.230 nan 0.000 0.431 656 K N 3.819 124.158 120.400 -0.103 0.000 2.518 656 K HA 0.171 4.491 4.320 0.000 0.000 0.276 656 K C -0.556 176.118 176.600 0.124 0.000 0.974 656 K CA -0.656 55.644 56.287 0.023 0.000 0.986 656 K CB 0.103 32.630 32.500 0.045 0.000 0.901 656 K HN 0.398 nan 8.250 nan 0.000 0.497 657 V N 2.455 122.420 119.914 0.086 0.000 2.673 657 V HA 0.151 4.271 4.120 0.000 0.000 0.303 657 V C 1.426 177.543 176.094 0.038 0.000 1.046 657 V CA 1.231 63.580 62.300 0.081 0.000 1.126 657 V CB 0.237 32.082 31.823 0.037 0.000 0.934 657 V HN 1.094 nan 8.190 nan 0.000 0.487 658 G N 3.729 112.493 108.800 -0.059 0.000 2.198 658 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 658 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 658 G C -0.128 174.700 174.900 -0.120 0.000 1.042 658 G CA 0.273 45.287 45.100 -0.143 0.000 0.791 658 G HN 1.313 nan 8.290 nan 0.000 0.502 659 Y N 0.522 120.818 120.300 -0.006 0.000 2.578 659 Y HA 0.526 5.077 4.550 0.000 0.000 0.339 659 Y C 1.046 176.957 175.900 0.018 0.000 1.231 659 Y CA -0.578 57.526 58.100 0.006 0.000 1.461 659 Y CB 0.019 38.469 38.460 -0.016 0.000 1.323 659 Y HN 0.495 nan 8.280 nan 0.000 0.590 660 T N -0.508 114.157 114.554 0.185 0.000 2.882 660 T HA 0.164 4.514 4.350 0.000 0.000 0.287 660 T C 0.769 175.615 174.700 0.243 0.000 1.014 660 T CA -0.648 61.531 62.100 0.132 0.000 1.049 660 T CB 1.212 70.144 68.868 0.106 0.000 1.001 660 T HN 0.755 nan 8.240 nan 0.000 0.525 661 E N 0.610 120.909 120.200 0.164 0.000 2.118 661 E HA -0.144 4.206 4.350 0.000 0.000 0.195 661 E C 1.923 178.602 176.600 0.132 0.000 0.992 661 E CA 1.153 57.654 56.400 0.168 0.000 0.804 661 E CB -0.218 29.546 29.700 0.105 0.000 0.741 661 E HN 0.803 nan 8.360 nan 0.000 0.458 662 K N 0.859 121.330 120.400 0.119 0.000 2.026 662 K HA -0.182 4.138 4.320 0.000 0.000 0.208 662 K C 2.167 178.849 176.600 0.136 0.000 1.048 662 K CA 1.363 57.717 56.287 0.110 0.000 0.929 662 K CB 0.039 32.603 32.500 0.106 0.000 0.713 662 K HN 0.072 nan 8.250 nan 0.000 0.439 663 Q N -0.043 119.872 119.800 0.191 0.000 2.096 663 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 663 Q C 2.251 178.263 176.000 0.019 0.000 0.982 663 Q CA 1.626 57.580 55.803 0.250 0.000 0.850 663 Q CB -0.123 28.814 28.738 0.332 0.000 0.901 663 Q HN 0.273 nan 8.270 nan 0.000 0.422 664 R N 0.749 121.260 120.500 0.019 0.000 2.073 664 R HA -0.128 4.212 4.340 0.000 0.000 0.234 664 R C 2.186 178.443 176.300 -0.072 0.000 1.134 664 R CA 1.316 57.344 56.100 -0.121 0.000 0.952 664 R CB 0.052 30.283 30.300 -0.116 0.000 0.850 664 R HN 0.138 nan 8.270 nan 0.000 0.433 665 R N 0.126 120.611 120.500 -0.024 0.000 2.073 665 R HA -0.114 4.226 4.340 0.000 0.000 0.234 665 R C 1.827 178.083 176.300 -0.072 0.000 1.134 665 R CA 1.740 57.820 56.100 -0.033 0.000 0.952 665 R CB -0.253 30.052 30.300 0.007 0.000 0.850 665 R HN 0.327 nan 8.270 nan 0.000 0.433 666 D N 0.062 120.416 120.400 -0.076 0.000 2.144 666 D HA -0.156 4.484 4.640 0.000 0.000 0.200 666 D C 1.558 177.636 176.300 -0.369 0.000 0.978 666 D CA 0.894 54.831 54.000 -0.106 0.000 0.833 666 D CB -0.282 40.582 40.800 0.106 0.000 0.961 666 D HN 0.069 nan 8.370 nan 0.000 0.470 667 F N 1.397 120.818 119.950 -0.882 0.000 2.051 667 F HA -0.103 4.424 4.527 0.000 0.000 0.296 667 F C 2.102 177.655 175.800 -0.411 0.000 1.122 667 F CA 1.243 58.675 58.000 -0.946 0.000 1.201 667 F CB -0.396 38.078 39.000 -0.877 0.000 0.978 667 F HN -0.134 nan 8.300 nan 0.000 0.472 668 L N -0.163 120.882 121.223 -0.297 0.000 2.201 668 L HA -0.070 4.270 4.340 0.000 0.000 0.212 668 L C 2.724 179.449 176.870 -0.243 0.000 1.105 668 L CA 0.910 55.570 54.840 -0.300 0.000 0.775 668 L CB -1.485 40.481 42.059 -0.156 0.000 0.913 668 L HN 0.370 nan 8.230 nan 0.000 0.440 669 G N -0.056 108.634 108.800 -0.184 0.000 2.469 669 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 669 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 669 G C 1.439 176.279 174.900 -0.099 0.000 1.136 669 G CA 0.973 46.008 45.100 -0.108 0.000 0.759 669 G HN 0.474 nan 8.290 nan 0.000 0.562 670 E N 0.405 120.517 120.200 -0.146 0.000 2.077 670 E HA -0.050 4.300 4.350 0.000 0.000 0.193 670 E C 2.747 179.272 176.600 -0.124 0.000 0.989 670 E CA 1.034 57.380 56.400 -0.090 0.000 0.800 670 E CB -0.264 29.370 29.700 -0.110 0.000 0.746 670 E HN 0.366 nan 8.360 nan 0.000 0.452 671 A N 0.314 123.014 122.820 -0.200 0.000 1.930 671 A HA -0.132 4.188 4.320 0.000 0.000 0.217 671 A C 2.330 179.824 177.584 -0.151 0.000 1.175 671 A CA 1.630 53.560 52.037 -0.177 0.000 0.627 671 A CB -0.452 18.431 19.000 -0.195 0.000 0.815 671 A HN 0.273 nan 8.150 nan 0.000 0.443 672 S N -0.305 115.319 115.700 -0.127 0.000 2.419 672 S HA -0.072 4.398 4.470 0.000 0.000 0.233 672 S C 1.715 176.202 174.600 -0.189 0.000 1.016 672 S CA 1.411 59.566 58.200 -0.074 0.000 0.974 672 S CB -0.392 62.782 63.200 -0.044 0.000 0.786 672 S HN 0.565 nan 8.310 nan 0.000 0.492 673 I N 0.786 121.238 120.570 -0.198 0.000 2.270 673 I HA -0.063 4.107 4.170 0.000 0.000 0.239 673 I C 2.475 178.175 176.117 -0.695 0.000 1.080 673 I CA 0.846 61.967 61.300 -0.298 0.000 1.383 673 I CB -0.312 37.649 38.000 -0.064 0.000 1.097 673 I HN 0.261 nan 8.210 nan 0.000 0.420 674 M N 1.015 120.296 119.600 -0.532 0.000 2.144 674 M HA -0.175 4.305 4.480 0.000 0.000 0.260 674 M C 2.036 178.046 176.300 -0.484 0.000 1.067 674 M CA 2.289 57.234 55.300 -0.592 0.000 1.095 674 M CB -0.477 31.976 32.600 -0.246 0.000 1.365 674 M HN 0.309 nan 8.290 nan 0.000 0.406 675 G N -0.473 108.106 108.800 -0.368 0.000 2.559 675 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 675 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 675 G C 1.187 175.882 174.900 -0.342 0.000 1.126 675 G CA 0.287 45.247 45.100 -0.233 0.000 0.778 675 G HN 0.622 nan 8.290 nan 0.000 0.543 676 Q N -0.859 118.462 119.800 -0.799 0.000 2.435 676 Q HA 0.115 4.455 4.340 0.000 0.000 0.207 676 Q C -0.360 175.280 176.000 -0.600 0.000 0.956 676 Q CA 0.166 55.389 55.803 -0.966 0.000 0.917 676 Q CB 0.222 28.111 28.738 -1.415 0.000 0.997 676 Q HN 0.456 nan 8.270 nan 0.000 0.497 677 F N 0.365 120.221 119.950 -0.158 0.000 2.450 677 F HA 0.343 4.870 4.527 -0.000 0.000 0.332 677 F C -0.136 175.641 175.800 -0.039 0.000 1.093 677 F CA -2.108 55.903 58.000 0.019 0.000 1.003 677 F CB 1.307 40.270 39.000 -0.063 0.000 1.151 677 F HN -0.240 nan 8.300 nan 0.000 0.474 678 D N 1.734 122.225 120.400 0.153 0.000 2.336 678 D HA 0.194 4.834 4.640 0.000 0.000 0.248 678 D C -1.499 174.681 176.300 -0.201 0.000 1.326 678 D CA -0.062 53.929 54.000 -0.015 0.000 0.973 678 D CB 0.305 41.123 40.800 0.029 0.000 1.255 678 D HN 0.587 nan 8.370 nan 0.000 0.558 679 H N 3.491 122.334 119.070 -0.378 0.000 3.085 679 H HA 0.273 4.830 4.556 0.001 0.000 0.356 679 H C -2.321 172.853 175.328 -0.257 0.000 1.178 679 H CA -1.395 54.363 56.048 -0.485 0.000 1.214 679 H CB 2.648 31.814 29.762 -0.993 0.000 1.881 679 H HN 0.097 nan 8.280 nan 0.000 0.538 680 P HA -0.055 nan 4.420 nan 0.000 0.225 680 P C 0.327 177.604 177.300 -0.038 0.000 1.148 680 P CA 0.876 63.848 63.100 -0.214 0.000 0.779 680 P CB 0.542 32.078 31.700 -0.274 0.000 0.780 681 N N -0.311 118.502 118.700 0.188 0.000 2.273 681 N HA 0.219 4.959 4.740 0.000 0.000 0.231 681 N C 0.140 175.701 175.510 0.086 0.000 1.134 681 N CA 0.010 53.143 53.050 0.138 0.000 0.856 681 N CB 0.982 39.553 38.487 0.140 0.000 1.068 681 N HN 0.267 nan 8.380 nan 0.000 0.510 682 I N 1.376 121.999 120.570 0.088 0.000 2.465 682 I HA 0.291 4.461 4.170 0.000 0.000 0.291 682 I C 0.149 176.327 176.117 0.101 0.000 1.014 682 I CA -0.826 60.530 61.300 0.092 0.000 1.093 682 I CB 2.246 40.266 38.000 0.034 0.000 1.267 682 I HN -0.224 nan 8.210 nan 0.000 0.431 683 I N 5.359 126.026 120.570 0.162 0.000 2.821 683 I HA -0.050 4.120 4.170 0.000 0.000 0.294 683 I C 0.852 177.022 176.117 0.088 0.000 1.210 683 I CA 0.637 62.008 61.300 0.118 0.000 1.430 683 I CB -0.176 37.912 38.000 0.147 0.000 1.356 683 I HN 0.650 nan 8.210 nan 0.000 0.563 684 R N 5.920 126.446 120.500 0.043 0.000 2.340 684 R HA 0.279 4.619 4.340 0.000 0.000 0.300 684 R C -0.728 175.582 176.300 0.016 0.000 1.069 684 R CA -0.753 55.358 56.100 0.019 0.000 0.984 684 R CB 0.747 31.051 30.300 0.007 0.000 1.003 684 R HN 0.437 nan 8.270 nan 0.000 0.459 685 L N 4.721 125.940 121.223 -0.007 0.000 2.278 685 L HA 0.165 4.505 4.340 0.000 0.000 0.287 685 L C 0.676 177.541 176.870 -0.008 0.000 1.072 685 L CA 0.406 55.236 54.840 -0.017 0.000 0.819 685 L CB 1.244 43.273 42.059 -0.051 0.000 1.176 685 L HN 0.756 nan 8.230 nan 0.000 0.435 686 E N 3.671 123.872 120.200 0.002 0.000 2.158 686 E HA 0.256 4.606 4.350 0.000 0.000 0.191 686 E C 0.754 177.355 176.600 0.001 0.000 0.982 686 E CA 0.825 57.228 56.400 0.005 0.000 0.823 686 E CB 0.275 29.984 29.700 0.015 0.000 0.766 686 E HN 0.868 nan 8.360 nan 0.000 0.468 687 G N -0.367 108.430 108.800 -0.004 0.000 2.343 687 G HA2 0.274 4.234 3.960 0.000 0.000 0.289 687 G HA3 0.274 4.234 3.960 0.000 0.000 0.289 687 G C -1.251 173.642 174.900 -0.011 0.000 1.295 687 G CA -0.330 44.766 45.100 -0.007 0.000 0.869 687 G HN 0.186 nan 8.290 nan 0.000 0.522 688 V N -2.845 117.066 119.914 -0.005 0.000 3.040 688 V HA 0.926 5.046 4.120 0.000 0.000 0.312 688 V C -0.557 175.552 176.094 0.025 0.000 1.115 688 V CA -1.138 61.161 62.300 -0.000 0.000 0.998 688 V CB 1.736 33.543 31.823 -0.027 0.000 1.042 688 V HN 1.177 nan 8.190 nan 0.000 0.433 689 V N 2.489 122.427 119.914 0.040 0.000 2.378 689 V HA 0.560 4.680 4.120 0.000 0.000 0.288 689 V C 0.932 177.056 176.094 0.050 0.000 1.016 689 V CA 0.565 62.892 62.300 0.044 0.000 0.840 689 V CB 1.087 32.936 31.823 0.044 0.000 0.994 689 V HN 1.220 nan 8.190 nan 0.000 0.431 690 T N 0.191 114.776 114.554 0.052 0.000 2.954 690 T HA 0.162 4.512 4.350 0.000 0.000 0.252 690 T C 1.097 175.831 174.700 0.057 0.000 0.983 690 T CA -0.194 61.940 62.100 0.056 0.000 0.941 690 T CB 0.105 69.021 68.868 0.080 0.000 1.141 690 T HN 0.437 nan 8.240 nan 0.000 0.500 691 K N 2.147 122.576 120.400 0.048 0.000 2.487 691 K HA 0.233 4.553 4.320 0.000 0.000 0.192 691 K C 0.420 177.041 176.600 0.036 0.000 1.027 691 K CA 0.233 56.543 56.287 0.038 0.000 1.054 691 K CB 0.264 32.778 32.500 0.022 0.000 0.824 691 K HN 0.563 nan 8.250 nan 0.000 0.510 692 S N -0.024 115.699 115.700 0.039 0.000 2.618 692 S HA 0.504 4.974 4.470 0.000 0.000 0.277 692 S C -1.090 173.539 174.600 0.048 0.000 1.138 692 S CA -1.151 57.073 58.200 0.040 0.000 0.844 692 S CB 2.213 65.431 63.200 0.031 0.000 1.127 692 S HN -0.070 nan 8.310 nan 0.000 0.474 693 K N 1.177 121.609 120.400 0.053 0.000 2.316 693 K HA 0.631 4.952 4.320 0.000 0.000 0.251 693 K C -2.624 174.006 176.600 0.050 0.000 0.934 693 K CA -1.877 54.449 56.287 0.064 0.000 0.802 693 K CB 1.093 33.657 32.500 0.106 0.000 1.171 693 K HN 0.575 nan 8.250 nan 0.000 0.426 694 P HA 0.081 nan 4.420 nan 0.000 0.271 694 P C -0.381 176.927 177.300 0.014 0.000 1.216 694 P CA -0.486 62.632 63.100 0.031 0.000 0.776 694 P CB 0.561 32.270 31.700 0.015 0.000 0.881 695 V N 3.613 123.508 119.914 -0.032 0.000 2.673 695 V HA 0.082 4.202 4.120 0.000 0.000 0.303 695 V C 0.827 176.972 176.094 0.085 0.000 1.046 695 V CA 0.551 62.846 62.300 -0.008 0.000 1.126 695 V CB -0.194 31.563 31.823 -0.110 0.000 0.934 695 V HN 0.551 nan 8.190 nan 0.000 0.487 696 M N 5.251 124.946 119.600 0.159 0.000 2.518 696 M HA 0.605 5.085 4.480 0.000 0.000 0.300 696 M C -1.136 175.266 176.300 0.171 0.000 1.175 696 M CA -0.435 54.988 55.300 0.205 0.000 0.890 696 M CB 2.643 35.309 32.600 0.110 0.000 1.710 696 M HN 0.381 nan 8.290 nan 0.000 0.453 697 I N 2.134 122.792 120.570 0.147 0.000 2.406 697 I HA 0.498 4.668 4.170 0.000 0.000 0.290 697 I C -0.978 175.155 176.117 0.028 0.000 0.999 697 I CA -0.974 60.312 61.300 -0.024 0.000 1.124 697 I CB 1.986 39.836 38.000 -0.250 0.000 1.289 697 I HN 0.298 nan 8.210 nan 0.000 0.441 698 V N 5.035 124.957 119.914 0.014 0.000 2.378 698 V HA 0.547 4.667 4.120 0.000 0.000 0.288 698 V C 0.153 176.263 176.094 0.026 0.000 1.016 698 V CA -0.370 61.950 62.300 0.033 0.000 0.840 698 V CB 1.616 33.458 31.823 0.031 0.000 0.994 698 V HN 0.906 nan 8.190 nan 0.000 0.431 699 T N 0.376 114.957 114.554 0.045 0.000 2.888 699 T HA 0.586 4.936 4.350 0.000 0.000 0.288 699 T C -0.295 174.445 174.700 0.067 0.000 1.063 699 T CA -0.824 61.303 62.100 0.046 0.000 1.010 699 T CB 1.750 70.647 68.868 0.047 0.000 1.214 699 T HN 0.609 nan 8.240 nan 0.000 0.533 700 E N 0.361 120.597 120.200 0.059 0.000 2.529 700 E HA 0.010 4.360 4.350 0.000 0.000 0.259 700 E C -1.119 175.539 176.600 0.096 0.000 0.966 700 E CA -0.263 56.178 56.400 0.068 0.000 0.937 700 E CB 0.160 29.882 29.700 0.036 0.000 0.923 700 E HN 0.579 nan 8.360 nan 0.000 0.468 701 Y N 5.605 125.906 120.300 0.002 0.000 2.377 701 Y HA 0.142 4.692 4.550 -0.000 0.000 0.330 701 Y C -0.512 175.382 175.900 -0.011 0.000 1.108 701 Y CA -0.250 57.850 58.100 0.001 0.000 1.308 701 Y CB 0.581 39.042 38.460 0.002 0.000 1.216 701 Y HN 0.420 nan 8.280 nan 0.000 0.518 702 M N 6.611 125.795 119.600 -0.693 0.000 2.022 702 M HA 0.138 4.618 4.480 0.000 0.000 0.298 702 M C 0.811 176.655 176.300 -0.759 0.000 0.909 702 M CA -0.321 54.656 55.300 -0.540 0.000 0.914 702 M CB 1.184 33.614 32.600 -0.284 0.000 1.486 702 M HN 0.876 nan 8.290 nan 0.000 0.415 703 E N 2.673 122.451 120.200 -0.704 0.000 2.118 703 E HA -0.175 4.175 4.350 0.000 0.000 0.195 703 E C 0.565 177.024 176.600 -0.234 0.000 0.992 703 E CA 1.669 57.796 56.400 -0.455 0.000 0.804 703 E CB 0.347 30.001 29.700 -0.076 0.000 0.741 703 E HN 0.724 nan 8.360 nan 0.000 0.458 704 N N -0.415 118.119 118.700 -0.276 0.000 2.270 704 N HA 0.155 4.895 4.740 0.000 0.000 0.198 704 N C 0.325 175.721 175.510 -0.189 0.000 1.117 704 N CA 0.027 52.918 53.050 -0.265 0.000 0.845 704 N CB 1.087 39.155 38.487 -0.699 0.000 0.980 704 N HN 0.274 nan 8.380 nan 0.000 0.486 705 G N 0.929 109.625 108.800 -0.173 0.000 2.562 705 G HA2 -0.323 3.638 3.960 0.000 0.000 0.250 705 G HA3 -0.323 3.638 3.960 0.000 0.000 0.250 705 G C -0.154 174.709 174.900 -0.062 0.000 1.269 705 G CA -0.151 44.900 45.100 -0.082 0.000 0.919 705 G HN 0.393 nan 8.290 nan 0.000 0.574 706 S N -0.275 115.427 115.700 0.003 0.000 2.549 706 S HA 0.453 4.924 4.470 0.000 0.000 0.279 706 S C 1.381 176.024 174.600 0.071 0.000 1.321 706 S CA 0.276 58.484 58.200 0.013 0.000 1.054 706 S CB 1.743 64.956 63.200 0.022 0.000 0.899 706 S HN 1.753 nan 8.310 nan 0.000 0.497 707 L N 2.213 123.465 121.223 0.048 0.000 2.083 707 L HA -0.080 4.260 4.340 0.000 0.000 0.209 707 L C 2.245 179.221 176.870 0.178 0.000 1.083 707 L CA 2.339 57.244 54.840 0.108 0.000 0.752 707 L CB -1.048 41.033 42.059 0.036 0.000 0.899 707 L HN 0.970 nan 8.230 nan 0.000 0.433 708 D N -1.131 119.346 120.400 0.128 0.000 2.097 708 D HA -0.218 4.422 4.640 0.000 0.000 0.195 708 D C 1.940 178.334 176.300 0.158 0.000 0.989 708 D CA 1.828 55.914 54.000 0.142 0.000 0.827 708 D CB -0.759 40.123 40.800 0.137 0.000 0.966 708 D HN 0.526 nan 8.370 nan 0.000 0.456 709 S N -0.184 115.607 115.700 0.151 0.000 2.383 709 S HA -0.143 4.328 4.470 0.000 0.000 0.227 709 S C 2.085 176.796 174.600 0.185 0.000 1.026 709 S CA 0.583 58.866 58.200 0.139 0.000 0.981 709 S CB -1.156 62.114 63.200 0.117 0.000 0.818 709 S HN 0.282 nan 8.310 nan 0.000 0.472 710 F N 2.675 122.688 119.950 0.106 0.000 2.095 710 F HA 0.049 4.576 4.527 0.000 0.000 0.298 710 F C 1.964 177.938 175.800 0.289 0.000 1.104 710 F CA 1.305 59.416 58.000 0.186 0.000 1.232 710 F CB -0.473 38.629 39.000 0.170 0.000 0.987 710 F HN 0.136 nan 8.300 nan 0.000 0.475 711 L N -0.139 121.238 121.223 0.257 0.000 2.083 711 L HA -0.180 4.160 4.340 0.000 0.000 0.209 711 L C 2.613 179.597 176.870 0.189 0.000 1.083 711 L CA 1.194 56.188 54.840 0.256 0.000 0.752 711 L CB -0.651 41.546 42.059 0.229 0.000 0.899 711 L HN 0.063 nan 8.230 nan 0.000 0.433 712 R N 0.012 120.577 120.500 0.107 0.000 2.152 712 R HA -0.119 4.221 4.340 0.000 0.000 0.232 712 R C 2.029 178.280 176.300 -0.083 0.000 1.117 712 R CA 0.804 56.930 56.100 0.043 0.000 0.981 712 R CB -0.098 30.233 30.300 0.052 0.000 0.870 712 R HN 0.250 nan 8.270 nan 0.000 0.451 713 K N -0.198 120.078 120.400 -0.206 0.000 2.432 713 K HA -0.031 4.289 4.320 0.000 0.000 0.196 713 K C 0.437 176.595 176.600 -0.737 0.000 1.038 713 K CA 0.855 56.862 56.287 -0.467 0.000 0.986 713 K CB 0.258 32.390 32.500 -0.613 0.000 0.782 713 K HN 0.359 nan 8.250 nan 0.000 0.485 714 H N 0.076 119.018 119.070 -0.214 0.000 2.676 714 H HA 0.123 4.679 4.556 0.000 0.000 0.238 714 H C -0.885 174.224 175.328 -0.365 0.000 1.276 714 H CA -0.936 54.911 56.048 -0.335 0.000 0.983 714 H CB -0.172 29.278 29.762 -0.519 0.000 2.000 714 H HN 0.133 nan 8.280 nan 0.000 0.584 715 D N 0.869 121.090 120.400 -0.298 0.000 2.520 715 D HA 0.177 4.817 4.640 0.000 0.000 0.243 715 D C 1.034 176.830 176.300 -0.841 0.000 1.160 715 D CA 1.119 54.763 54.000 -0.592 0.000 0.877 715 D CB 0.481 41.090 40.800 -0.319 0.000 1.150 715 D HN 0.486 nan 8.370 nan 0.000 0.494 716 A N 3.484 125.318 122.820 -1.643 0.000 2.861 716 A HA -0.312 4.008 4.320 0.000 0.000 0.261 716 A C 1.233 178.549 177.584 -0.446 0.000 1.351 716 A CA 1.620 53.133 52.037 -0.874 0.000 0.904 716 A CB -2.093 16.648 19.000 -0.431 0.000 1.076 716 A HN 0.769 nan 8.150 nan 0.000 0.729 717 Q N -1.922 117.591 119.800 -0.479 0.000 2.282 717 Q HA 0.377 4.717 4.340 0.000 0.000 0.206 717 Q C -0.260 175.488 176.000 -0.419 0.000 0.878 717 Q CA 0.115 55.666 55.803 -0.420 0.000 0.944 717 Q CB 0.406 28.821 28.738 -0.539 0.000 1.100 717 Q HN 0.731 nan 8.270 nan 0.000 0.509 718 F N 0.697 120.761 119.950 0.189 0.000 2.483 718 F HA 0.267 4.794 4.527 -0.000 0.000 0.329 718 F C 1.019 176.894 175.800 0.125 0.000 1.064 718 F CA -1.315 56.774 58.000 0.148 0.000 0.986 718 F CB 0.929 40.024 39.000 0.158 0.000 1.218 718 F HN -0.210 nan 8.300 nan 0.000 0.484 719 T N -1.566 113.160 114.554 0.286 0.000 2.868 719 T HA 0.315 4.665 4.350 0.000 0.000 0.292 719 T C 1.268 176.053 174.700 0.142 0.000 1.028 719 T CA -0.293 61.905 62.100 0.164 0.000 1.059 719 T CB 1.090 70.024 68.868 0.110 0.000 0.991 719 T HN 0.571 nan 8.240 nan 0.000 0.531 720 V N 0.586 120.557 119.914 0.094 0.000 2.392 720 V HA -0.086 4.034 4.120 0.000 0.000 0.249 720 V C 2.337 178.453 176.094 0.037 0.000 1.059 720 V CA 1.513 63.849 62.300 0.060 0.000 1.051 720 V CB -1.371 30.477 31.823 0.043 0.000 0.658 720 V HN 0.822 nan 8.190 nan 0.000 0.455 721 I N 0.894 121.487 120.570 0.038 0.000 2.286 721 I HA -0.194 3.976 4.170 0.000 0.000 0.248 721 I C 2.603 178.726 176.117 0.009 0.000 1.115 721 I CA 1.671 62.984 61.300 0.021 0.000 1.392 721 I CB -0.567 37.446 38.000 0.022 0.000 1.065 721 I HN 0.384 nan 8.210 nan 0.000 0.418 722 Q N -0.176 119.636 119.800 0.021 0.000 2.084 722 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 722 Q C 2.315 178.268 176.000 -0.079 0.000 0.978 722 Q CA 1.875 57.662 55.803 -0.026 0.000 0.844 722 Q CB -0.277 28.463 28.738 0.004 0.000 0.898 722 Q HN 0.510 nan 8.270 nan 0.000 0.426 723 L N -0.197 120.996 121.223 -0.050 0.000 2.046 723 L HA -0.176 4.164 4.340 0.000 0.000 0.208 723 L C 2.348 179.180 176.870 -0.064 0.000 1.077 723 L CA 0.736 55.522 54.840 -0.091 0.000 0.747 723 L CB -0.484 41.521 42.059 -0.091 0.000 0.896 723 L HN 0.098 nan 8.230 nan 0.000 0.432 724 V N 0.277 120.173 119.914 -0.030 0.000 2.407 724 V HA -0.191 3.930 4.120 0.000 0.000 0.248 724 V C 2.639 178.728 176.094 -0.007 0.000 1.055 724 V CA 1.920 64.214 62.300 -0.010 0.000 1.049 724 V CB -1.196 30.629 31.823 0.002 0.000 0.662 724 V HN 0.571 nan 8.190 nan 0.000 0.455 725 G N -0.540 108.247 108.800 -0.023 0.000 2.440 725 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 725 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 725 G C 1.615 176.495 174.900 -0.034 0.000 1.154 725 G CA 1.178 46.262 45.100 -0.027 0.000 0.767 725 G HN 0.432 nan 8.290 nan 0.000 0.552 726 M N -0.156 119.407 119.600 -0.061 0.000 2.080 726 M HA 0.028 4.508 4.480 0.000 0.000 0.260 726 M C 2.594 178.886 176.300 -0.013 0.000 1.068 726 M CA 1.183 56.443 55.300 -0.066 0.000 1.109 726 M CB -0.450 32.086 32.600 -0.107 0.000 1.342 726 M HN 0.138 nan 8.290 nan 0.000 0.405 727 L N -0.710 120.517 121.223 0.007 0.000 2.083 727 L HA -0.195 4.145 4.340 0.000 0.000 0.209 727 L C 2.821 179.789 176.870 0.163 0.000 1.083 727 L CA 0.993 55.888 54.840 0.090 0.000 0.752 727 L CB -0.683 41.419 42.059 0.073 0.000 0.899 727 L HN 0.305 nan 8.230 nan 0.000 0.433 728 R N 0.593 121.144 120.500 0.085 0.000 2.075 728 R HA -0.113 4.227 4.340 0.000 0.000 0.232 728 R C 2.139 178.469 176.300 0.051 0.000 1.126 728 R CA 1.579 57.717 56.100 0.064 0.000 0.963 728 R CB -0.713 29.607 30.300 0.032 0.000 0.858 728 R HN 0.392 nan 8.270 nan 0.000 0.435 729 G N 1.309 110.130 108.800 0.035 0.000 2.446 729 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 729 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 729 G C 1.698 176.619 174.900 0.035 0.000 1.168 729 G CA 0.917 46.033 45.100 0.028 0.000 0.771 729 G HN 0.321 nan 8.290 nan 0.000 0.551 730 I N 1.478 122.085 120.570 0.063 0.000 2.163 730 I HA -0.193 3.977 4.170 0.000 0.000 0.243 730 I C 3.306 179.451 176.117 0.047 0.000 1.085 730 I CA 1.071 62.420 61.300 0.082 0.000 1.347 730 I CB -0.276 37.828 38.000 0.173 0.000 1.044 730 I HN 0.240 nan 8.210 nan 0.000 0.408 731 A N -0.285 122.583 122.820 0.081 0.000 1.940 731 A HA -0.250 4.070 4.320 0.000 0.000 0.219 731 A C 2.497 179.980 177.584 -0.169 0.000 1.176 731 A CA 2.282 54.221 52.037 -0.165 0.000 0.631 731 A CB -0.808 18.082 19.000 -0.184 0.000 0.814 731 A HN 0.408 nan 8.150 nan 0.000 0.446 732 S N -0.701 114.961 115.700 -0.063 0.000 2.368 732 S HA -0.022 4.448 4.470 0.000 0.000 0.224 732 S C 2.063 176.549 174.600 -0.190 0.000 1.029 732 S CA 1.691 59.877 58.200 -0.023 0.000 0.988 732 S CB -0.695 62.573 63.200 0.113 0.000 0.838 732 S HN 0.695 nan 8.310 nan 0.000 0.462 733 G N 1.524 110.194 108.800 -0.216 0.000 2.418 733 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 733 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 733 G C 1.454 176.106 174.900 -0.413 0.000 1.158 733 G CA 1.033 45.886 45.100 -0.411 0.000 0.771 733 G HN 0.422 nan 8.290 nan 0.000 0.545 734 M N 0.450 119.759 119.600 -0.485 0.000 2.229 734 M HA 0.073 4.553 4.480 0.000 0.000 0.264 734 M C 2.315 178.133 176.300 -0.803 0.000 1.063 734 M CA 0.773 55.577 55.300 -0.826 0.000 1.114 734 M CB -0.792 30.883 32.600 -1.543 0.000 1.387 734 M HN 0.158 nan 8.290 nan 0.000 0.420 735 K N -0.151 119.941 120.400 -0.513 0.000 2.063 735 K HA -0.214 4.106 4.320 0.000 0.000 0.208 735 K C 2.083 178.599 176.600 -0.139 0.000 1.048 735 K CA 1.506 57.689 56.287 -0.173 0.000 0.928 735 K CB -0.559 31.920 32.500 -0.034 0.000 0.713 735 K HN 0.366 nan 8.250 nan 0.000 0.442 736 Y N 1.441 121.530 120.300 -0.352 0.000 2.145 736 Y HA -0.172 4.378 4.550 0.001 0.000 0.286 736 Y C 2.117 177.839 175.900 -0.296 0.000 1.145 736 Y CA 1.553 59.460 58.100 -0.321 0.000 1.148 736 Y CB -0.336 37.763 38.460 -0.601 0.000 0.981 736 Y HN -0.034 nan 8.280 nan 0.000 0.507 737 L N -0.112 120.897 121.223 -0.357 0.000 2.012 737 L HA -0.257 4.083 4.340 0.000 0.000 0.210 737 L C 2.724 179.457 176.870 -0.228 0.000 1.073 737 L CA 1.834 56.420 54.840 -0.422 0.000 0.748 737 L CB -0.935 40.965 42.059 -0.265 0.000 0.891 737 L HN 0.395 nan 8.230 nan 0.000 0.431 738 S N -1.330 114.276 115.700 -0.156 0.000 2.383 738 S HA -0.173 4.297 4.470 0.000 0.000 0.227 738 S C 1.559 176.140 174.600 -0.033 0.000 1.026 738 S CA 1.101 59.290 58.200 -0.018 0.000 0.981 738 S CB -0.409 62.872 63.200 0.135 0.000 0.818 738 S HN 0.325 nan 8.310 nan 0.000 0.472 739 D N 1.443 121.787 120.400 -0.094 0.000 2.182 739 D HA 0.006 4.646 4.640 0.000 0.000 0.201 739 D C 1.674 177.912 176.300 -0.104 0.000 0.986 739 D CA 1.003 54.950 54.000 -0.090 0.000 0.847 739 D CB -0.224 40.505 40.800 -0.119 0.000 0.942 739 D HN 0.343 nan 8.370 nan 0.000 0.467 740 M N -1.084 118.413 119.600 -0.173 0.000 2.595 740 M HA 0.149 4.629 4.480 0.000 0.000 0.248 740 M C 1.274 177.638 176.300 0.107 0.000 1.119 740 M CA 0.595 55.864 55.300 -0.052 0.000 1.079 740 M CB -0.144 32.416 32.600 -0.067 0.000 1.472 740 M HN 0.127 nan 8.290 nan 0.000 0.501 741 G N 0.836 109.678 108.800 0.071 0.000 2.143 741 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 741 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 741 G C -0.196 174.783 174.900 0.132 0.000 0.991 741 G CA 0.044 45.214 45.100 0.115 0.000 0.689 741 G HN 0.550 nan 8.290 nan 0.000 0.522 742 Y N 0.850 121.092 120.300 -0.096 0.000 2.350 742 Y HA 0.538 5.088 4.550 0.000 0.000 0.340 742 Y C 0.230 176.035 175.900 -0.159 0.000 1.006 742 Y CA -0.884 57.033 58.100 -0.304 0.000 1.166 742 Y CB 1.368 39.538 38.460 -0.483 0.000 1.168 742 Y HN 0.135 nan 8.280 nan 0.000 0.502 743 V N 7.295 126.837 119.914 -0.621 0.000 2.364 743 V HA 0.050 4.170 4.120 0.000 0.000 0.272 743 V C 1.126 176.802 176.094 -0.697 0.000 1.036 743 V CA -0.390 61.669 62.300 -0.401 0.000 0.880 743 V CB 0.827 32.544 31.823 -0.176 0.000 0.991 743 V HN 0.915 nan 8.190 nan 0.000 0.460 744 H N 5.617 124.442 119.070 -0.409 0.000 2.333 744 H HA -0.030 4.526 4.556 0.000 0.000 0.302 744 H C 1.593 176.794 175.328 -0.211 0.000 1.075 744 H CA 2.092 57.988 56.048 -0.252 0.000 1.348 744 H CB 0.384 30.135 29.762 -0.019 0.000 1.393 744 H HN 0.741 nan 8.280 nan 0.000 0.509 745 R N -0.981 119.571 120.500 0.087 0.000 3.749 745 R HA -0.185 4.155 4.340 0.000 0.000 0.476 745 R C -0.270 176.123 176.300 0.155 0.000 0.814 745 R CA 1.380 57.505 56.100 0.042 0.000 1.494 745 R CB -1.547 28.526 30.300 -0.379 0.000 2.164 745 R HN 0.322 nan 8.270 nan 0.000 0.473 746 D N 0.436 121.031 120.400 0.324 0.000 2.908 746 D HA 0.169 4.809 4.640 0.000 0.000 0.361 746 D C -1.054 175.279 176.300 0.055 0.000 1.416 746 D CA -0.443 53.661 54.000 0.174 0.000 0.796 746 D CB 0.398 41.231 40.800 0.055 0.000 1.185 746 D HN 0.045 nan 8.370 nan 0.000 0.451 747 L N 1.629 122.838 121.223 -0.023 0.000 2.433 747 L HA 0.628 4.968 4.340 0.000 0.000 0.275 747 L C -0.590 176.207 176.870 -0.121 0.000 1.128 747 L CA 0.165 54.863 54.840 -0.236 0.000 0.875 747 L CB 0.242 42.244 42.059 -0.094 0.000 1.171 747 L HN 0.187 nan 8.230 nan 0.000 0.463 748 A N 4.003 126.671 122.820 -0.255 0.000 2.605 748 A HA 0.693 5.014 4.320 0.000 0.000 0.294 748 A C 0.487 177.972 177.584 -0.165 0.000 1.062 748 A CA -0.164 51.651 52.037 -0.371 0.000 0.682 748 A CB 0.587 18.868 19.000 -1.198 0.000 1.278 748 A HN 1.040 nan 8.150 nan 0.000 0.410 749 A N 1.019 123.850 122.820 0.019 0.000 1.978 749 A HA -0.153 4.167 4.320 0.000 0.000 0.220 749 A C 1.943 179.512 177.584 -0.025 0.000 1.170 749 A CA 1.990 54.043 52.037 0.026 0.000 0.636 749 A CB -0.596 18.471 19.000 0.112 0.000 0.810 749 A HN 1.110 nan 8.150 nan 0.000 0.448 750 R N -0.805 119.653 120.500 -0.071 0.000 2.193 750 R HA -0.038 4.302 4.340 0.000 0.000 0.229 750 R C 0.298 176.536 176.300 -0.103 0.000 1.110 750 R CA 1.542 57.596 56.100 -0.076 0.000 0.988 750 R CB -0.431 29.804 30.300 -0.109 0.000 0.871 750 R HN 0.335 nan 8.270 nan 0.000 0.458 751 N N 0.468 119.077 118.700 -0.151 0.000 2.235 751 N HA 0.168 4.908 4.740 0.000 0.000 0.209 751 N C -0.699 174.728 175.510 -0.138 0.000 1.122 751 N CA 0.108 53.072 53.050 -0.143 0.000 0.845 751 N CB 0.634 39.020 38.487 -0.169 0.000 1.004 751 N HN 0.136 nan 8.380 nan 0.000 0.499 752 I N 1.531 122.037 120.570 -0.106 0.000 2.404 752 I HA 0.366 4.536 4.170 0.000 0.000 0.293 752 I C 0.228 176.302 176.117 -0.072 0.000 0.992 752 I CA -0.601 60.646 61.300 -0.089 0.000 1.149 752 I CB 1.594 39.551 38.000 -0.073 0.000 1.315 752 I HN -0.225 nan 8.210 nan 0.000 0.446 753 L N 6.313 127.489 121.223 -0.078 0.000 2.334 753 L HA 0.631 4.971 4.340 0.000 0.000 0.272 753 L C -0.379 176.410 176.870 -0.135 0.000 1.020 753 L CA -0.773 54.008 54.840 -0.098 0.000 0.812 753 L CB 2.690 44.694 42.059 -0.091 0.000 1.264 753 L HN 0.465 nan 8.230 nan 0.000 0.439 754 I N 2.076 122.524 120.570 -0.203 0.000 2.533 754 I HA 0.329 4.499 4.170 0.000 0.000 0.290 754 I C -0.814 175.110 176.117 -0.322 0.000 1.056 754 I CA -0.492 60.641 61.300 -0.279 0.000 1.057 754 I CB 1.728 39.497 38.000 -0.385 0.000 1.240 754 I HN 0.762 nan 8.210 nan 0.000 0.423 755 N N 3.976 122.521 118.700 -0.257 0.000 2.476 755 N HA 0.212 4.952 4.740 0.000 0.000 0.287 755 N C 0.802 176.188 175.510 -0.208 0.000 1.262 755 N CA 0.043 52.959 53.050 -0.222 0.000 0.980 755 N CB 0.610 39.011 38.487 -0.142 0.000 1.163 755 N HN 0.556 nan 8.380 nan 0.000 0.592 756 S N -1.085 114.542 115.700 -0.122 0.000 2.442 756 S HA -0.131 4.339 4.470 0.000 0.000 0.236 756 S C 0.588 175.152 174.600 -0.060 0.000 1.007 756 S CA 1.008 59.167 58.200 -0.067 0.000 0.965 756 S CB -0.919 62.283 63.200 0.004 0.000 0.773 756 S HN 0.697 nan 8.310 nan 0.000 0.504 757 N N 1.205 119.861 118.700 -0.073 0.000 2.251 757 N HA 0.470 5.210 4.740 0.000 0.000 0.217 757 N C -0.243 175.209 175.510 -0.096 0.000 1.124 757 N CA 0.182 53.196 53.050 -0.061 0.000 0.843 757 N CB 0.163 38.624 38.487 -0.044 0.000 1.024 757 N HN 0.223 nan 8.380 nan 0.000 0.501 758 L N -1.273 119.856 121.223 -0.155 0.000 4.496 758 L HA -0.198 4.142 4.340 0.000 0.000 0.419 758 L C -0.608 176.157 176.870 -0.174 0.000 1.139 758 L CA -0.063 54.650 54.840 -0.211 0.000 0.975 758 L CB -2.152 39.784 42.059 -0.205 0.000 2.099 758 L HN -0.010 nan 8.230 nan 0.000 0.818 759 V N 0.226 120.057 119.914 -0.138 0.000 2.555 759 V HA 0.114 4.235 4.120 0.000 0.000 0.286 759 V C 0.852 176.877 176.094 -0.116 0.000 1.044 759 V CA -0.052 62.185 62.300 -0.106 0.000 1.026 759 V CB 1.318 33.093 31.823 -0.081 0.000 0.981 759 V HN 0.316 nan 8.190 nan 0.000 0.480 760 C N 6.085 125.331 119.300 -0.091 0.000 2.341 760 C HA 0.632 5.092 4.460 0.000 0.000 0.338 760 C C 0.245 175.205 174.990 -0.051 0.000 1.257 760 C CA -0.995 57.973 59.018 -0.083 0.000 1.883 760 C CB 0.341 28.038 27.740 -0.071 0.000 2.334 760 C HN 0.874 nan 8.230 nan 0.000 0.524 761 K N 2.173 122.542 120.400 -0.051 0.000 2.468 761 K HA 0.529 4.849 4.320 0.000 0.000 0.252 761 K C -1.326 175.257 176.600 -0.028 0.000 0.932 761 K CA -0.630 55.644 56.287 -0.023 0.000 0.794 761 K CB 2.008 34.502 32.500 -0.010 0.000 1.241 761 K HN 0.375 nan 8.250 nan 0.000 0.428 762 V N 2.434 122.338 119.914 -0.017 0.000 2.572 762 V HA 0.115 4.236 4.120 0.000 0.000 0.291 762 V C 0.548 176.630 176.094 -0.020 0.000 1.039 762 V CA 0.132 62.392 62.300 -0.066 0.000 1.055 762 V CB 0.791 32.568 31.823 -0.077 0.000 0.969 762 V HN 1.005 nan 8.190 nan 0.000 0.482 763 S N 2.240 117.845 115.700 -0.158 0.000 2.851 763 S HA 0.672 5.142 4.470 0.000 0.000 0.317 763 S C -0.406 173.963 174.600 -0.385 0.000 1.144 763 S CA -0.148 57.951 58.200 -0.168 0.000 0.862 763 S CB 1.611 64.787 63.200 -0.040 0.000 1.259 763 S HN 0.946 nan 8.310 nan 0.000 0.564 764 D N -0.519 119.734 120.400 -0.246 0.000 3.293 764 D HA -0.114 4.526 4.640 0.000 0.000 0.252 764 D C -1.223 174.835 176.300 -0.402 0.000 1.073 764 D CA 0.452 54.335 54.000 -0.195 0.000 0.957 764 D CB -1.787 38.956 40.800 -0.095 0.000 0.987 764 D HN 0.403 nan 8.370 nan 0.000 0.422 788 I N 0.772 121.449 120.570 0.179 0.000 2.194 788 I HA -0.238 3.932 4.170 0.000 0.000 0.246 788 I C 2.239 178.345 176.117 -0.019 0.000 1.093 788 I CA 1.356 62.680 61.300 0.041 0.000 1.355 788 I CB -0.516 37.459 38.000 -0.042 0.000 1.046 788 I HN 0.297 nan 8.210 nan 0.000 0.413 789 R N -0.729 119.750 120.500 -0.035 0.000 2.152 789 R HA -0.170 4.170 4.340 0.000 0.000 0.232 789 R C 1.879 178.004 176.300 -0.293 0.000 1.117 789 R CA 1.203 57.100 56.100 -0.337 0.000 0.981 789 R CB -0.112 29.767 30.300 -0.703 0.000 0.870 789 R HN 0.487 nan 8.270 nan 0.000 0.451 790 W N 0.044 121.427 121.300 0.138 0.000 3.220 790 W HA 0.194 4.854 4.660 0.000 0.000 0.328 790 W C -0.101 176.575 176.519 0.261 0.000 1.205 790 W CA -0.150 57.330 57.345 0.223 0.000 1.773 790 W CB 0.480 30.044 29.460 0.173 0.000 1.086 790 W HN -0.136 nan 8.180 nan 0.000 0.622 791 T N 1.464 116.176 114.554 0.264 0.000 2.837 791 T HA 0.191 4.541 4.350 0.000 0.000 0.285 791 T C 0.606 175.070 174.700 -0.395 0.000 0.984 791 T CA -0.203 61.932 62.100 0.059 0.000 1.049 791 T CB 1.975 70.874 68.868 0.052 0.000 0.947 791 T HN -0.112 nan 8.240 nan 0.000 0.472 792 S N 3.374 118.702 115.700 -0.620 0.000 2.584 792 S HA 0.153 4.623 4.470 0.000 0.000 0.270 792 S C -1.762 172.276 174.600 -0.936 0.000 1.346 792 S CA -1.013 56.412 58.200 -1.291 0.000 1.018 792 S CB 0.456 63.252 63.200 -0.673 0.000 0.899 792 S HN 0.342 nan 8.310 nan 0.000 0.542 793 P HA -0.168 nan 4.420 nan 0.000 0.216 793 P C 1.659 178.738 177.300 -0.369 0.000 1.150 793 P CA 1.434 64.198 63.100 -0.560 0.000 0.837 793 P CB -0.083 31.346 31.700 -0.452 0.000 0.786 794 E N 0.230 120.219 120.200 -0.352 0.000 2.152 794 E HA -0.110 4.240 4.350 0.000 0.000 0.192 794 E C 1.866 178.182 176.600 -0.474 0.000 0.983 794 E CA 1.499 57.748 56.400 -0.252 0.000 0.818 794 E CB -1.176 28.418 29.700 -0.178 0.000 0.758 794 E HN 0.138 nan 8.360 nan 0.000 0.467 795 A N 1.663 124.114 122.820 -0.615 0.000 1.930 795 A HA -0.017 4.303 4.320 0.000 0.000 0.217 795 A C 2.393 179.618 177.584 -0.598 0.000 1.175 795 A CA 1.139 52.622 52.037 -0.922 0.000 0.627 795 A CB -0.600 17.604 19.000 -1.327 0.000 0.815 795 A HN 0.237 nan 8.150 nan 0.000 0.443 796 I N -0.289 120.045 120.570 -0.393 0.000 2.252 796 I HA -0.250 3.920 4.170 0.000 0.000 0.245 796 I C 2.947 178.983 176.117 -0.135 0.000 1.102 796 I CA 1.054 62.223 61.300 -0.217 0.000 1.385 796 I CB -0.280 37.596 38.000 -0.206 0.000 1.064 796 I HN 0.344 nan 8.210 nan 0.000 0.414 797 A N 0.611 123.363 122.820 -0.113 0.000 1.873 797 A HA -0.183 4.137 4.320 0.000 0.000 0.215 797 A C 1.601 179.268 177.584 0.138 0.000 1.186 797 A CA 1.895 53.944 52.037 0.021 0.000 0.616 797 A CB -0.510 18.540 19.000 0.083 0.000 0.823 797 A HN 0.715 nan 8.150 nan 0.000 0.442 798 Y N -5.006 115.217 120.300 -0.129 0.000 2.892 798 Y HA 0.560 5.110 4.550 0.000 0.000 0.242 798 Y C 0.265 176.116 175.900 -0.081 0.000 1.080 798 Y CA -0.577 57.473 58.100 -0.084 0.000 1.147 798 Y CB -0.123 38.297 38.460 -0.066 0.000 1.229 798 Y HN 0.195 nan 8.280 nan 0.000 0.633 799 R N 0.100 120.425 120.500 -0.293 0.000 3.651 799 R HA -0.211 4.129 4.340 0.000 0.000 0.292 799 R C -0.404 175.657 176.300 -0.398 0.000 1.161 799 R CA 0.961 56.915 56.100 -0.243 0.000 0.787 799 R CB -1.181 29.166 30.300 0.079 0.000 1.249 799 R HN 0.313 nan 8.270 nan 0.000 0.476 800 K N 1.465 121.381 120.400 -0.807 0.000 2.127 800 K HA 0.193 4.513 4.320 0.000 0.000 0.261 800 K C -0.968 175.320 176.600 -0.520 0.000 1.129 800 K CA 0.154 56.032 56.287 -0.681 0.000 0.993 800 K CB -0.105 31.814 32.500 -0.968 0.000 1.410 800 K HN 0.047 nan 8.250 nan 0.000 0.380 801 F N 2.276 122.117 119.950 -0.182 0.000 2.404 801 F HA 0.368 4.895 4.527 0.000 0.000 0.354 801 F C 0.943 176.695 175.800 -0.080 0.000 1.122 801 F CA -0.118 57.815 58.000 -0.113 0.000 1.080 801 F CB 1.485 40.427 39.000 -0.096 0.000 1.131 801 F HN 0.471 nan 8.300 nan 0.000 0.471 802 T N -1.801 112.817 114.554 0.106 0.000 2.778 802 T HA 0.274 4.624 4.350 0.000 0.000 0.293 802 T C 0.691 175.451 174.700 0.099 0.000 1.144 802 T CA -0.715 61.428 62.100 0.071 0.000 1.010 802 T CB 1.387 70.271 68.868 0.028 0.000 1.325 802 T HN 0.205 nan 8.240 nan 0.000 0.515 803 S N 0.037 115.793 115.700 0.094 0.000 2.419 803 S HA 0.007 4.477 4.470 0.000 0.000 0.233 803 S C 2.283 176.955 174.600 0.121 0.000 1.016 803 S CA 1.122 59.413 58.200 0.153 0.000 0.974 803 S CB -0.850 62.446 63.200 0.159 0.000 0.786 803 S HN 0.879 nan 8.310 nan 0.000 0.492 804 A N 1.549 124.403 122.820 0.056 0.000 2.014 804 A HA -0.047 4.273 4.320 0.000 0.000 0.218 804 A C 2.274 179.918 177.584 0.100 0.000 1.163 804 A CA 1.572 53.625 52.037 0.027 0.000 0.652 804 A CB -0.644 18.365 19.000 0.016 0.000 0.808 804 A HN 0.602 nan 8.150 nan 0.000 0.449 805 S N -0.004 115.760 115.700 0.106 0.000 2.406 805 S HA -0.128 4.342 4.470 0.000 0.000 0.228 805 S C 1.294 176.061 174.600 0.279 0.000 1.020 805 S CA 1.163 59.448 58.200 0.141 0.000 0.965 805 S CB -0.356 62.845 63.200 0.002 0.000 0.798 805 S HN 0.460 nan 8.310 nan 0.000 0.488 806 D N 1.648 122.221 120.400 0.287 0.000 2.178 806 D HA 0.003 4.643 4.640 0.000 0.000 0.202 806 D C 2.046 178.615 176.300 0.448 0.000 0.974 806 D CA 0.706 54.943 54.000 0.395 0.000 0.841 806 D CB -0.421 40.644 40.800 0.442 0.000 0.953 806 D HN 0.308 nan 8.370 nan 0.000 0.478 807 V N 0.867 120.879 119.914 0.164 0.000 2.343 807 V HA -0.201 3.919 4.120 0.000 0.000 0.247 807 V C 2.183 178.396 176.094 0.198 0.000 1.051 807 V CA 1.237 63.471 62.300 -0.110 0.000 1.036 807 V CB -0.449 31.119 31.823 -0.425 0.000 0.654 807 V HN 0.399 nan 8.190 nan 0.000 0.451 808 W N 1.200 122.579 121.300 0.131 0.000 2.317 808 W HA -0.254 4.406 4.660 0.000 0.000 0.318 808 W C 2.551 179.282 176.519 0.354 0.000 1.227 808 W CA 2.392 59.892 57.345 0.259 0.000 1.269 808 W CB -0.662 28.914 29.460 0.192 0.000 1.155 808 W HN 0.338 nan 8.180 nan 0.000 0.484 809 S N -0.131 115.954 115.700 0.641 0.000 2.370 809 S HA -0.288 4.183 4.470 0.000 0.000 0.226 809 S C 1.501 176.361 174.600 0.433 0.000 1.033 809 S CA 1.761 60.300 58.200 0.566 0.000 1.011 809 S CB -1.200 62.291 63.200 0.484 0.000 0.852 809 S HN 0.436 nan 8.310 nan 0.000 0.457 810 Y N 2.435 122.917 120.300 0.303 0.000 2.165 810 Y HA -0.132 4.418 4.550 0.000 0.000 0.286 810 Y C 2.397 178.374 175.900 0.129 0.000 1.155 810 Y CA 1.313 59.554 58.100 0.235 0.000 1.164 810 Y CB -0.930 37.725 38.460 0.325 0.000 0.978 810 Y HN 0.235 nan 8.280 nan 0.000 0.513 811 G N 0.685 109.537 108.800 0.088 0.000 2.442 811 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 811 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 811 G C 1.546 176.521 174.900 0.125 0.000 1.141 811 G CA 1.237 46.206 45.100 -0.219 0.000 0.763 811 G HN 0.403 nan 8.290 nan 0.000 0.554 812 I N 0.918 121.730 120.570 0.402 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 0.282 0.000 1.100 812 I CA 0.683 62.187 61.300 0.340 0.000 1.374 812 I CB -1.217 36.880 38.000 0.162 0.000 1.057 812 I HN 0.038 nan 8.210 nan 0.000 0.413 813 V N 1.006 121.025 119.914 0.176 0.000 2.332 813 V HA -0.265 3.855 4.120 0.000 0.000 0.248 813 V C 2.585 178.632 176.094 -0.077 0.000 1.055 813 V CA 1.442 63.775 62.300 0.054 0.000 1.038 813 V CB -0.742 31.028 31.823 -0.088 0.000 0.651 813 V HN 0.322 nan 8.190 nan 0.000 0.450 814 L N -0.456 120.619 121.223 -0.246 0.000 2.012 814 L HA -0.205 4.135 4.340 0.000 0.000 0.210 814 L C 2.060 178.928 176.870 -0.004 0.000 1.073 814 L CA 2.273 56.992 54.840 -0.202 0.000 0.748 814 L CB -0.927 40.972 42.059 -0.267 0.000 0.891 814 L HN 0.533 nan 8.230 nan 0.000 0.431 815 W N 0.774 122.044 121.300 -0.050 0.000 2.358 815 W HA -0.186 4.474 4.660 0.000 0.000 0.303 815 W C 2.402 178.918 176.519 -0.004 0.000 1.208 815 W CA 2.087 59.451 57.345 0.031 0.000 1.274 815 W CB -0.040 29.513 29.460 0.155 0.000 1.138 815 W HN 0.260 nan 8.180 nan 0.000 0.515 816 E N -0.427 119.934 120.200 0.269 0.000 2.058 816 E HA -0.260 4.090 4.350 0.000 0.000 0.194 816 E C 2.076 178.628 176.600 -0.081 0.000 0.997 816 E CA 1.976 58.448 56.400 0.121 0.000 0.801 816 E CB -0.622 29.228 29.700 0.249 0.000 0.746 816 E HN 0.164 nan 8.360 nan 0.000 0.450 817 V N 1.222 121.081 119.914 -0.092 0.000 2.295 817 V HA -0.256 3.864 4.120 0.000 0.000 0.246 817 V C 2.208 178.117 176.094 -0.309 0.000 1.049 817 V CA 1.410 63.605 62.300 -0.176 0.000 1.024 817 V CB -0.298 31.437 31.823 -0.146 0.000 0.648 817 V HN 0.338 nan 8.190 nan 0.000 0.447 818 M N 0.689 120.130 119.600 -0.265 0.000 2.460 818 M HA -0.025 4.455 4.480 0.000 0.000 0.263 818 M C 1.984 178.117 176.300 -0.278 0.000 1.071 818 M CA 1.559 56.702 55.300 -0.262 0.000 1.096 818 M CB -1.291 31.204 32.600 -0.175 0.000 1.408 818 M HN 0.608 nan 8.290 nan 0.000 0.463 819 S N -1.945 113.513 115.700 -0.402 0.000 2.582 819 S HA 0.094 4.564 4.470 0.000 0.000 0.234 819 S C 0.119 174.687 174.600 -0.053 0.000 0.961 819 S CA -0.628 57.358 58.200 -0.357 0.000 0.953 819 S CB -0.694 61.950 63.200 -0.926 0.000 0.800 819 S HN 0.446 nan 8.310 nan 0.000 0.471 820 Y N 1.159 121.389 120.300 -0.116 0.000 3.168 820 Y HA -0.202 4.348 4.550 0.000 0.000 0.207 820 Y C 1.383 177.280 175.900 -0.006 0.000 1.280 820 Y CA 0.807 58.894 58.100 -0.023 0.000 1.235 820 Y CB -1.810 36.639 38.460 -0.018 0.000 1.370 820 Y HN 0.769 nan 8.280 nan 0.000 0.537 821 G N -0.552 108.287 108.800 0.066 0.000 2.136 821 G HA2 -0.308 3.652 3.960 0.000 0.000 0.242 821 G HA3 -0.308 3.652 3.960 0.000 0.000 0.242 821 G C -0.001 174.975 174.900 0.127 0.000 0.989 821 G CA 0.131 45.298 45.100 0.111 0.000 0.682 821 G HN 0.560 nan 8.290 nan 0.000 0.522 822 E N 0.320 120.565 120.200 0.076 0.000 2.418 822 E HA 0.379 4.729 4.350 0.000 0.000 0.261 822 E C 0.928 177.682 176.600 0.257 0.000 1.070 822 E CA -0.457 56.036 56.400 0.154 0.000 0.931 822 E CB 0.299 30.069 29.700 0.118 0.000 0.954 822 E HN 0.460 nan 8.360 nan 0.000 0.439 823 R N 4.360 125.007 120.500 0.245 0.000 2.347 823 R HA 0.221 4.561 4.340 0.000 0.000 0.304 823 R C -2.123 174.134 176.300 -0.071 0.000 1.072 823 R CA -1.702 54.499 56.100 0.169 0.000 0.980 823 R CB 0.327 30.726 30.300 0.166 0.000 0.986 823 R HN 0.376 nan 8.270 nan 0.000 0.448 824 P HA -0.041 nan 4.420 nan 0.000 0.264 824 P C -1.050 175.745 177.300 -0.841 0.000 1.193 824 P CA 0.421 62.987 63.100 -0.891 0.000 0.763 824 P CB 0.073 31.223 31.700 -0.917 0.000 0.810 825 Y N 0.579 120.090 120.300 -1.315 0.000 4.604 825 Y HA -0.337 4.213 4.550 0.000 0.000 0.230 825 Y C 1.243 176.924 175.900 -0.364 0.000 1.066 825 Y CA 0.941 58.477 58.100 -0.940 0.000 1.990 825 Y CB -2.911 35.233 38.460 -0.527 0.000 1.619 825 Y HN 0.463 nan 8.280 nan 0.000 0.649 826 W N -1.164 120.148 121.300 0.020 0.000 2.047 826 W HA -0.388 4.272 4.660 0.000 0.000 0.283 826 W C 1.344 177.899 176.519 0.060 0.000 1.201 826 W CA 1.335 58.719 57.345 0.065 0.000 1.140 826 W CB -1.289 28.207 29.460 0.060 0.000 0.885 826 W HN 0.165 nan 8.180 nan 0.000 0.538 827 E N 0.971 121.360 120.200 0.316 0.000 2.496 827 E HA 0.248 4.598 4.350 0.000 0.000 0.202 827 E C 0.627 177.309 176.600 0.137 0.000 1.021 827 E CA -0.070 56.436 56.400 0.176 0.000 1.015 827 E CB -0.271 29.514 29.700 0.142 0.000 1.102 827 E HN 0.208 nan 8.360 nan 0.000 0.452 828 M N 1.029 120.730 119.600 0.167 0.000 2.245 828 M HA -0.060 4.420 4.480 0.000 0.000 0.335 828 M C 0.929 177.250 176.300 0.035 0.000 1.155 828 M CA 0.559 55.921 55.300 0.105 0.000 1.055 828 M CB 0.258 32.930 32.600 0.120 0.000 1.670 828 M HN -0.125 nan 8.290 nan 0.000 0.447 829 S N 1.915 117.623 115.700 0.013 0.000 2.558 829 S HA -0.034 4.436 4.470 0.000 0.000 0.293 829 S C 1.113 175.689 174.600 -0.041 0.000 1.292 829 S CA -0.453 57.742 58.200 -0.008 0.000 1.063 829 S CB 0.232 63.424 63.200 -0.013 0.000 0.831 829 S HN 0.678 nan 8.310 nan 0.000 0.499 830 N N 3.540 122.215 118.700 -0.042 0.000 2.137 830 N HA -0.136 4.604 4.740 0.000 0.000 0.190 830 N C 1.753 177.206 175.510 -0.094 0.000 1.017 830 N CA 1.621 54.626 53.050 -0.074 0.000 0.859 830 N CB -0.240 38.220 38.487 -0.045 0.000 1.002 830 N HN 0.696 nan 8.380 nan 0.000 0.428 831 Q N -0.047 119.714 119.800 -0.066 0.000 2.124 831 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 831 Q C 0.878 176.828 176.000 -0.083 0.000 0.977 831 Q CA 1.012 56.774 55.803 -0.067 0.000 0.850 831 Q CB 0.021 28.733 28.738 -0.045 0.000 0.901 831 Q HN 0.418 nan 8.270 nan 0.000 0.429 832 D N -0.111 120.241 120.400 -0.081 0.000 2.183 832 D HA -0.081 4.559 4.640 0.000 0.000 0.203 832 D C 2.004 178.221 176.300 -0.139 0.000 0.969 832 D CA 0.712 54.658 54.000 -0.090 0.000 0.842 832 D CB 0.118 40.880 40.800 -0.063 0.000 0.957 832 D HN 0.053 nan 8.370 nan 0.000 0.484 833 V N 1.553 121.346 119.914 -0.203 0.000 2.287 833 V HA -0.234 3.886 4.120 0.000 0.000 0.248 833 V C 2.559 178.443 176.094 -0.350 0.000 1.053 833 V CA 1.180 63.239 62.300 -0.401 0.000 1.027 833 V CB -0.376 31.107 31.823 -0.566 0.000 0.646 833 V HN 0.166 nan 8.190 nan 0.000 0.447 834 I N -0.223 120.201 120.570 -0.243 0.000 2.142 834 I HA -0.258 3.912 4.170 0.000 0.000 0.240 834 I C 2.598 178.634 176.117 -0.135 0.000 1.078 834 I CA 1.786 62.971 61.300 -0.191 0.000 1.343 834 I CB -0.355 37.559 38.000 -0.142 0.000 1.046 834 I HN 0.232 nan 8.210 nan 0.000 0.405 835 K N 1.325 121.664 120.400 -0.103 0.000 2.057 835 K HA -0.057 4.263 4.320 0.000 0.000 0.206 835 K C 2.055 178.640 176.600 -0.025 0.000 1.050 835 K CA 1.571 57.824 56.287 -0.058 0.000 0.935 835 K CB -0.407 32.063 32.500 -0.050 0.000 0.715 835 K HN 0.267 nan 8.250 nan 0.000 0.439 836 A N 0.104 122.895 122.820 -0.048 0.000 1.877 836 A HA -0.128 4.192 4.320 0.000 0.000 0.216 836 A C 2.322 179.983 177.584 0.128 0.000 1.186 836 A CA 1.967 54.013 52.037 0.014 0.000 0.620 836 A CB -0.937 18.023 19.000 -0.068 0.000 0.822 836 A HN 0.114 nan 8.150 nan 0.000 0.443 837 V N 0.609 120.536 119.914 0.022 0.000 2.287 837 V HA -0.287 3.833 4.120 0.000 0.000 0.248 837 V C 2.373 178.506 176.094 0.066 0.000 1.053 837 V CA 2.587 64.921 62.300 0.058 0.000 1.027 837 V CB -0.878 30.924 31.823 -0.034 0.000 0.646 837 V HN 0.745 nan 8.190 nan 0.000 0.447 838 D N 0.114 120.518 120.400 0.006 0.000 2.149 838 D HA -0.205 4.435 4.640 0.000 0.000 0.198 838 D C 2.075 178.403 176.300 0.048 0.000 0.990 838 D CA 1.400 55.402 54.000 0.004 0.000 0.839 838 D CB -0.132 40.652 40.800 -0.027 0.000 0.948 838 D HN 0.555 nan 8.370 nan 0.000 0.460 839 E N -1.282 118.975 120.200 0.095 0.000 2.478 839 E HA 0.096 4.446 4.350 0.000 0.000 0.198 839 E C 1.282 177.930 176.600 0.081 0.000 1.046 839 E CA 0.530 57.006 56.400 0.127 0.000 0.870 839 E CB 0.131 29.975 29.700 0.241 0.000 0.818 839 E HN 0.459 nan 8.360 nan 0.000 0.527 840 G N 0.288 109.138 108.800 0.083 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 -0.213 174.659 174.900 -0.046 0.000 0.995 840 G CA -0.435 44.668 45.100 0.005 0.000 0.651 840 G HN 0.197 nan 8.290 nan 0.000 0.511 841 Y N 1.350 121.680 120.300 0.051 0.000 2.411 841 Y HA 0.668 5.218 4.550 0.000 0.000 0.333 841 Y C 1.208 177.128 175.900 0.033 0.000 1.186 841 Y CA -0.006 58.126 58.100 0.054 0.000 1.381 841 Y CB 0.636 39.128 38.460 0.053 0.000 1.273 841 Y HN 0.062 nan 8.280 nan 0.000 0.546 842 R N 1.982 122.579 120.500 0.162 0.000 2.808 842 R HA 0.433 4.773 4.340 0.000 0.000 0.272 842 R C -1.176 175.076 176.300 -0.079 0.000 0.995 842 R CA -1.330 54.749 56.100 -0.036 0.000 0.917 842 R CB 1.445 31.793 30.300 0.079 0.000 1.217 842 R HN 0.676 nan 8.270 nan 0.000 0.471 843 L N 3.961 124.880 121.223 -0.507 0.000 2.514 843 L HA 0.090 4.430 4.340 0.000 0.000 0.280 843 L C -1.595 175.369 176.870 0.157 0.000 1.223 843 L CA -0.927 53.587 54.840 -0.543 0.000 0.864 843 L CB 0.088 41.250 42.059 -1.495 0.000 1.118 843 L HN 0.233 nan 8.230 nan 0.000 0.494 844 P HA 0.205 nan 4.420 nan 0.000 0.276 844 P C -2.660 174.788 177.300 0.247 0.000 1.252 844 P CA -1.914 61.371 63.100 0.308 0.000 0.802 844 P CB -0.021 31.851 31.700 0.287 0.000 1.035 845 P HA 0.198 nan 4.420 nan 0.000 0.267 845 P C -2.374 174.868 177.300 -0.097 0.000 1.205 845 P CA -1.100 61.668 63.100 -0.555 0.000 0.765 845 P CB -1.141 30.064 31.700 -0.826 0.000 0.828 846 P HA 0.092 nan 4.420 nan 0.000 0.269 846 P C 0.465 177.716 177.300 -0.081 0.000 1.217 846 P CA -0.095 62.920 63.100 -0.142 0.000 0.783 846 P CB 0.302 31.817 31.700 -0.308 0.000 0.898 847 M N 2.602 122.171 119.600 -0.050 0.000 2.261 847 M HA -0.085 4.395 4.480 0.000 0.000 0.350 847 M C -0.057 176.231 176.300 -0.019 0.000 1.343 847 M CA 1.096 56.379 55.300 -0.028 0.000 1.003 847 M CB -0.367 32.223 32.600 -0.018 0.000 1.848 847 M HN 0.426 nan 8.290 nan 0.000 0.456 848 D N 1.786 122.174 120.400 -0.019 0.000 2.945 848 D HA -0.189 4.451 4.640 0.000 0.000 0.225 848 D C -0.295 176.003 176.300 -0.003 0.000 1.158 848 D CA 0.548 54.544 54.000 -0.006 0.000 0.805 848 D CB -1.912 38.892 40.800 0.008 0.000 1.098 848 D HN 0.707 nan 8.370 nan 0.000 0.426 849 C N 1.423 120.710 119.300 -0.021 0.000 2.629 849 C HA 0.288 4.748 4.460 0.000 0.000 0.410 849 C C -1.841 173.157 174.990 0.013 0.000 1.339 849 C CA -1.362 57.650 59.018 -0.009 0.000 1.810 849 C CB -0.096 27.630 27.740 -0.023 0.000 2.549 849 C HN 0.045 nan 8.230 nan 0.000 0.589 850 P HA 0.071 nan 4.420 nan 0.000 0.264 850 P C 0.300 177.634 177.300 0.057 0.000 1.183 850 P CA 0.644 63.763 63.100 0.032 0.000 0.763 850 P CB 0.515 32.230 31.700 0.025 0.000 0.807 851 A N 4.738 127.591 122.820 0.056 0.000 1.917 851 A HA -0.245 4.075 4.320 0.000 0.000 0.219 851 A C 2.150 179.776 177.584 0.069 0.000 1.182 851 A CA 2.338 54.424 52.037 0.082 0.000 0.633 851 A CB -1.588 17.446 19.000 0.057 0.000 0.819 851 A HN 0.553 nan 8.150 nan 0.000 0.448 852 A N -0.548 122.293 122.820 0.036 0.000 1.933 852 A HA -0.032 4.288 4.320 0.000 0.000 0.218 852 A C 2.161 179.745 177.584 0.000 0.000 1.175 852 A CA 1.562 53.606 52.037 0.011 0.000 0.628 852 A CB -0.507 18.496 19.000 0.006 0.000 0.814 852 A HN 0.497 nan 8.150 nan 0.000 0.444 853 L N -2.655 118.581 121.223 0.021 0.000 2.131 853 L HA -0.089 4.251 4.340 0.000 0.000 0.206 853 L C 2.543 179.422 176.870 0.015 0.000 1.087 853 L CA 1.153 55.997 54.840 0.007 0.000 0.767 853 L CB -0.547 41.522 42.059 0.016 0.000 0.917 853 L HN 0.508 nan 8.230 nan 0.000 0.441 854 Y N 1.159 121.424 120.300 -0.060 0.000 2.200 854 Y HA -0.308 4.242 4.550 0.000 0.000 0.290 854 Y C 2.751 178.585 175.900 -0.111 0.000 1.137 854 Y CA 1.823 59.886 58.100 -0.062 0.000 1.163 854 Y CB -0.224 38.239 38.460 0.005 0.000 0.988 854 Y HN 0.149 nan 8.280 nan 0.000 0.518 855 Q N 0.132 119.854 119.800 -0.130 0.000 2.096 855 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 855 Q C 2.172 178.007 176.000 -0.275 0.000 0.982 855 Q CA 1.925 57.602 55.803 -0.211 0.000 0.850 855 Q CB -0.782 27.902 28.738 -0.090 0.000 0.901 855 Q HN 0.530 nan 8.270 nan 0.000 0.422 856 L N -0.399 120.692 121.223 -0.221 0.000 2.046 856 L HA -0.128 4.212 4.340 0.000 0.000 0.208 856 L C 2.030 178.644 176.870 -0.426 0.000 1.077 856 L CA 1.869 56.567 54.840 -0.237 0.000 0.747 856 L CB -0.494 41.487 42.059 -0.130 0.000 0.896 856 L HN 0.371 nan 8.230 nan 0.000 0.432 857 M N -1.271 117.973 119.600 -0.594 0.000 2.065 857 M HA -0.269 4.211 4.480 0.000 0.000 0.259 857 M C 2.206 177.651 176.300 -1.425 0.000 1.069 857 M CA 1.976 56.554 55.300 -1.202 0.000 1.110 857 M CB -0.590 31.281 32.600 -1.216 0.000 1.328 857 M HN 0.266 nan 8.290 nan 0.000 0.405 858 L N -0.212 120.466 121.223 -0.909 0.000 2.079 858 L HA -0.248 4.092 4.340 0.000 0.000 0.210 858 L C 1.967 178.630 176.870 -0.345 0.000 1.081 858 L CA 0.981 55.519 54.840 -0.503 0.000 0.752 858 L CB -0.947 40.874 42.059 -0.397 0.000 0.896 858 L HN 0.307 nan 8.230 nan 0.000 0.433 859 D N -0.398 119.792 120.400 -0.350 0.000 2.117 859 D HA -0.144 4.497 4.640 0.000 0.000 0.198 859 D C 2.263 178.423 176.300 -0.234 0.000 0.982 859 D CA 1.220 55.083 54.000 -0.228 0.000 0.828 859 D CB -0.383 40.301 40.800 -0.194 0.000 0.967 859 D HN 0.347 nan 8.370 nan 0.000 0.464 860 C N 0.275 119.343 119.300 -0.387 0.000 2.419 860 C HA -0.122 4.338 4.460 0.000 0.000 0.281 860 C C 1.562 176.398 174.990 -0.257 0.000 1.336 860 C CA -0.008 58.803 59.018 -0.346 0.000 1.770 860 C CB -0.932 26.533 27.740 -0.458 0.000 1.929 860 C HN 0.439 nan 8.230 nan 0.000 0.509 861 W N 0.997 122.033 121.300 -0.440 0.000 3.305 861 W HA 0.311 4.971 4.660 0.000 0.000 0.392 861 W C 0.528 176.964 176.519 -0.139 0.000 1.121 861 W CA -0.804 56.086 57.345 -0.758 0.000 1.909 861 W CB -1.364 27.515 29.460 -0.968 0.000 1.065 861 W HN 0.489 nan 8.180 nan 0.000 0.714 862 Q N 0.942 120.839 119.800 0.162 0.000 2.330 862 Q HA -0.032 4.308 4.340 0.000 0.000 0.279 862 Q C 1.790 177.967 176.000 0.294 0.000 1.024 862 Q CA 0.387 56.294 55.803 0.173 0.000 0.900 862 Q CB 1.382 30.166 28.738 0.076 0.000 1.221 862 Q HN 0.089 nan 8.270 nan 0.000 0.396 863 K N 2.110 122.647 120.400 0.229 0.000 2.032 863 K HA -0.191 4.129 4.320 0.000 0.000 0.209 863 K C 0.326 176.997 176.600 0.118 0.000 1.048 863 K CA 1.272 57.669 56.287 0.184 0.000 0.927 863 K CB 0.173 32.739 32.500 0.109 0.000 0.712 863 K HN 0.600 nan 8.250 nan 0.000 0.441 864 D N 0.910 121.364 120.400 0.090 0.000 2.338 864 D HA -0.023 4.617 4.640 0.000 0.000 0.255 864 D C 0.997 177.338 176.300 0.069 0.000 1.237 864 D CA -0.109 53.928 54.000 0.060 0.000 0.883 864 D CB 0.769 41.593 40.800 0.040 0.000 1.087 864 D HN 0.259 nan 8.370 nan 0.000 0.485 865 R N 3.301 123.837 120.500 0.060 0.000 2.127 865 R HA -0.177 4.163 4.340 0.000 0.000 0.238 865 R C 0.860 177.180 176.300 0.033 0.000 1.134 865 R CA 1.170 57.304 56.100 0.057 0.000 0.975 865 R CB -0.624 29.693 30.300 0.030 0.000 0.865 865 R HN 0.382 nan 8.270 nan 0.000 0.447 866 N N 0.619 119.333 118.700 0.024 0.000 2.453 866 N HA -0.052 4.688 4.740 0.000 0.000 0.183 866 N C 0.681 176.194 175.510 0.004 0.000 1.041 866 N CA 0.713 53.770 53.050 0.011 0.000 0.900 866 N CB 0.001 38.495 38.487 0.011 0.000 0.961 866 N HN 0.316 nan 8.380 nan 0.000 0.443 867 N N 0.504 119.210 118.700 0.011 0.000 2.336 867 N HA 0.057 4.797 4.740 0.000 0.000 0.189 867 N C -0.224 175.277 175.510 -0.015 0.000 1.113 867 N CA 0.199 53.249 53.050 -0.000 0.000 0.858 867 N CB 0.400 38.892 38.487 0.008 0.000 0.970 867 N HN 0.207 nan 8.380 nan 0.000 0.471 868 R N 1.525 122.017 120.500 -0.012 0.000 2.539 868 R HA 0.223 4.563 4.340 0.000 0.000 0.275 868 R C -2.065 174.181 176.300 -0.090 0.000 1.077 868 R CA -1.183 54.889 56.100 -0.046 0.000 1.097 868 R CB 0.045 30.333 30.300 -0.020 0.000 1.018 868 R HN 0.067 nan 8.270 nan 0.000 0.483 869 P HA 0.045 nan 4.420 nan 0.000 0.272 869 P C -0.903 176.270 177.300 -0.212 0.000 1.223 869 P CA -0.154 62.858 63.100 -0.148 0.000 0.784 869 P CB 0.660 32.265 31.700 -0.158 0.000 0.923 870 K N 1.118 121.419 120.400 -0.166 0.000 2.107 870 K HA 0.192 4.512 4.320 0.000 0.000 0.251 870 K C 1.270 177.744 176.600 -0.210 0.000 1.012 870 K CA -0.451 55.730 56.287 -0.176 0.000 0.920 870 K CB -0.161 32.301 32.500 -0.062 0.000 1.033 870 K HN 0.323 nan 8.250 nan 0.000 0.478 871 F N 0.999 120.891 119.950 -0.096 0.000 2.161 871 F HA -0.172 4.355 4.527 0.000 0.000 0.300 871 F C 2.385 178.109 175.800 -0.126 0.000 1.089 871 F CA 1.450 59.358 58.000 -0.153 0.000 1.282 871 F CB -0.147 38.763 39.000 -0.149 0.000 1.010 871 F HN 0.723 nan 8.300 nan 0.000 0.485 872 E N 0.012 120.265 120.200 0.088 0.000 2.110 872 E HA -0.255 4.096 4.350 0.000 0.000 0.193 872 E C 2.055 178.657 176.600 0.003 0.000 0.988 872 E CA 1.355 57.779 56.400 0.041 0.000 0.804 872 E CB -0.065 29.655 29.700 0.033 0.000 0.745 872 E HN 0.528 nan 8.360 nan 0.000 0.458 873 Q N 0.043 119.828 119.800 -0.025 0.000 2.119 873 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 873 Q C 2.329 178.295 176.000 -0.056 0.000 0.972 873 Q CA 1.292 57.069 55.803 -0.044 0.000 0.847 873 Q CB -0.027 28.674 28.738 -0.062 0.000 0.903 873 Q HN 0.406 nan 8.270 nan 0.000 0.433 874 I N 0.069 120.587 120.570 -0.087 0.000 2.179 874 I HA -0.269 3.901 4.170 0.000 0.000 0.242 874 I C 2.205 178.289 176.117 -0.054 0.000 1.088 874 I CA 0.891 62.130 61.300 -0.103 0.000 1.357 874 I CB -0.333 37.534 38.000 -0.222 0.000 1.051 874 I HN 0.039 nan 8.210 nan 0.000 0.409 875 V N 0.000 119.895 119.914 -0.032 0.000 2.287 875 V HA -0.327 3.793 4.120 0.000 0.000 0.248 875 V C 2.621 178.713 176.094 -0.003 0.000 1.053 875 V CA 2.299 64.594 62.300 -0.008 0.000 1.027 875 V CB -0.702 31.126 31.823 0.008 0.000 0.646 875 V HN 0.473 nan 8.190 nan 0.000 0.447 876 S N -0.454 115.242 115.700 -0.006 0.000 2.370 876 S HA -0.175 4.295 4.470 0.000 0.000 0.226 876 S C 1.924 176.519 174.600 -0.008 0.000 1.033 876 S CA 1.819 60.016 58.200 -0.006 0.000 1.011 876 S CB -0.393 62.802 63.200 -0.008 0.000 0.852 876 S HN 0.505 nan 8.310 nan 0.000 0.457 877 I N 1.146 121.707 120.570 -0.016 0.000 2.163 877 I HA -0.203 3.967 4.170 0.000 0.000 0.243 877 I C 2.202 178.317 176.117 -0.004 0.000 1.085 877 I CA 1.261 62.552 61.300 -0.015 0.000 1.347 877 I CB -0.314 37.669 38.000 -0.027 0.000 1.044 877 I HN 0.317 nan 8.210 nan 0.000 0.408 878 L N -0.126 121.100 121.223 0.004 0.000 2.093 878 L HA -0.196 4.144 4.340 0.000 0.000 0.208 878 L C 2.121 178.997 176.870 0.010 0.000 1.085 878 L CA 1.020 55.869 54.840 0.015 0.000 0.755 878 L CB -0.693 41.386 42.059 0.034 0.000 0.904 878 L HN 0.229 nan 8.230 nan 0.000 0.435 879 D N 0.425 120.829 120.400 0.007 0.000 2.123 879 D HA -0.174 4.466 4.640 0.000 0.000 0.196 879 D C 2.196 178.498 176.300 0.003 0.000 0.992 879 D CA 1.158 55.161 54.000 0.005 0.000 0.833 879 D CB -0.021 40.782 40.800 0.005 0.000 0.954 879 D HN 0.232 nan 8.370 nan 0.000 0.455 880 K N 0.122 120.522 120.400 0.001 0.000 2.057 880 K HA -0.062 4.258 4.320 0.000 0.000 0.207 880 K C 2.320 178.921 176.600 0.002 0.000 1.049 880 K CA 0.541 56.829 56.287 0.001 0.000 0.931 880 K CB -0.159 32.339 32.500 -0.002 0.000 0.714 880 K HN 0.184 nan 8.250 nan 0.000 0.440 881 L N 0.687 121.912 121.223 0.003 0.000 2.093 881 L HA -0.167 4.173 4.340 0.000 0.000 0.208 881 L C 2.317 179.191 176.870 0.006 0.000 1.085 881 L CA 0.997 55.840 54.840 0.005 0.000 0.755 881 L CB -0.376 41.687 42.059 0.007 0.000 0.904 881 L HN 0.153 nan 8.230 nan 0.000 0.435 882 I N -0.627 119.947 120.570 0.006 0.000 2.286 882 I HA -0.269 3.901 4.170 0.000 0.000 0.248 882 I C 2.715 178.834 176.117 0.005 0.000 1.115 882 I CA 1.247 62.550 61.300 0.006 0.000 1.392 882 I CB -0.262 37.741 38.000 0.004 0.000 1.065 882 I HN 0.178 nan 8.210 nan 0.000 0.418 883 R N 0.320 120.822 120.500 0.004 0.000 2.148 883 R HA -0.063 4.277 4.340 0.000 0.000 0.223 883 R C 0.616 176.918 176.300 0.004 0.000 1.088 883 R CA 0.697 56.799 56.100 0.003 0.000 0.985 883 R CB -0.101 30.200 30.300 0.002 0.000 0.880 883 R HN 0.194 nan 8.270 nan 0.000 0.451 884 N N 0.269 118.971 118.700 0.004 0.000 2.813 884 N HA 0.122 4.862 4.740 0.000 0.000 0.282 884 N C -2.122 173.392 175.510 0.006 0.000 1.748 884 N CA -1.991 51.062 53.050 0.005 0.000 0.860 884 N CB 1.097 39.586 38.487 0.004 0.000 1.204 884 N HN -0.138 nan 8.380 nan 0.000 0.490 885 P HA -0.030 nan 4.420 nan 0.000 0.222 885 P C 1.386 178.692 177.300 0.010 0.000 1.147 885 P CA 0.781 63.887 63.100 0.010 0.000 0.790 885 P CB 0.087 31.794 31.700 0.011 0.000 0.780 886 G N 0.221 109.027 108.800 0.009 0.000 2.462 886 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 886 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 886 G C 1.722 176.627 174.900 0.009 0.000 1.121 886 G CA 0.742 45.847 45.100 0.009 0.000 0.758 886 G HN 0.224 nan 8.290 nan 0.000 0.559 887 S N 0.365 116.070 115.700 0.008 0.000 2.400 887 S HA -0.042 4.428 4.470 0.000 0.000 0.232 887 S C 2.134 176.741 174.600 0.011 0.000 1.025 887 S CA 0.743 58.949 58.200 0.008 0.000 0.993 887 S CB -0.195 63.009 63.200 0.006 0.000 0.808 887 S HN 0.363 nan 8.310 nan 0.000 0.478 888 L N 0.815 122.045 121.223 0.012 0.000 2.465 888 L HA 0.002 4.342 4.340 0.000 0.000 0.224 888 L C 2.024 178.904 176.870 0.016 0.000 1.145 888 L CA 0.799 55.648 54.840 0.015 0.000 0.834 888 L CB -0.345 41.724 42.059 0.016 0.000 0.944 888 L HN 0.213 nan 8.230 nan 0.000 0.451 889 K N 0.382 120.790 120.400 0.014 0.000 2.365 889 K HA 0.069 4.389 4.320 0.000 0.000 0.199 889 K C 0.588 177.196 176.600 0.013 0.000 1.045 889 K CA 0.450 56.745 56.287 0.013 0.000 0.962 889 K CB 0.097 32.604 32.500 0.011 0.000 0.759 889 K HN 0.272 nan 8.250 nan 0.000 0.469 890 I N 3.117 123.695 120.570 0.014 0.000 2.421 890 I HA 0.009 4.179 4.170 0.000 0.000 0.291 890 I C -0.113 176.015 176.117 0.018 0.000 1.089 890 I CA -0.214 61.096 61.300 0.015 0.000 1.354 890 I CB 0.287 38.297 38.000 0.016 0.000 1.413 890 I HN -0.065 nan 8.210 nan 0.000 0.513 891 I N 5.835 126.415 120.570 0.015 0.000 2.385 891 I HA 0.220 4.390 4.170 0.000 0.000 0.294 891 I C 1.067 177.193 176.117 0.015 0.000 0.988 891 I CA -0.273 61.035 61.300 0.013 0.000 1.265 891 I CB 1.203 39.206 38.000 0.006 0.000 1.388 891 I HN 0.496 nan 8.210 nan 0.000 0.480 900 N N 2.099 120.670 118.700 -0.214 0.000 2.284 900 N HA 0.566 5.306 4.740 0.000 0.000 0.300 900 N C -0.872 174.765 175.510 0.212 0.000 1.047 900 N CA -0.510 52.542 53.050 0.003 0.000 0.821 900 N CB 1.158 39.649 38.487 0.006 0.000 1.337 900 N HN 0.327 nan 8.380 nan 0.000 0.482 901 L N 2.648 124.013 121.223 0.235 0.000 2.395 901 L HA 0.418 4.758 4.340 0.000 0.000 0.269 901 L C 0.060 177.151 176.870 0.369 0.000 1.133 901 L CA -0.625 54.393 54.840 0.298 0.000 0.812 901 L CB 0.981 43.200 42.059 0.267 0.000 1.125 901 L HN 0.368 nan 8.230 nan 0.000 0.452 902 L N 3.261 124.685 121.223 0.335 0.000 2.307 902 L HA 0.336 4.676 4.340 0.000 0.000 0.284 902 L C -0.349 176.597 176.870 0.126 0.000 1.023 902 L CA -0.910 54.084 54.840 0.256 0.000 0.810 902 L CB 1.864 44.058 42.059 0.225 0.000 1.231 902 L HN 0.370 nan 8.230 nan 0.000 0.423 903 L N 3.478 124.630 121.223 -0.118 0.000 2.433 903 L HA 0.188 4.528 4.340 0.000 0.000 0.275 903 L C -0.329 176.441 176.870 -0.166 0.000 1.128 903 L CA 0.402 54.956 54.840 -0.478 0.000 0.875 903 L CB 0.212 41.889 42.059 -0.636 0.000 1.171 903 L HN 0.504 nan 8.230 nan 0.000 0.463 904 D N 0.000 120.331 120.400 -0.116 0.000 6.856 904 D HA 0.000 4.640 4.640 0.000 0.000 0.175 904 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 904 D CB 0.000 40.823 40.800 0.038 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683