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 2qok_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 FGLARVXXXX XXXXXXXXXX XIPIRWTSPE DATA SEQUENCE AIAYRKFTSA SDVWSYGIVL WEVMSYGERP YWEMSNQDVI KAVDEGYRLP DATA SEQUENCE PPMDCPAALY QLMLDCWQKD RNNRPKFEQI VSILDKLIRN PGSLKIITXX DATA SEQUENCE XXXPSNLLLD 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 0.000 174.743 174.700 0.071 0.000 1.109 595 T CA 0.000 62.140 62.100 0.067 0.000 1.349 595 T CB 0.000 68.901 68.868 0.055 0.000 0.612 596 F N 3.770 123.710 119.950 -0.017 0.000 2.484 596 F HA 0.579 5.106 4.527 -0.000 0.000 0.360 596 F C -0.357 175.416 175.800 -0.045 0.000 1.101 596 F CA -0.066 57.900 58.000 -0.056 0.000 1.251 596 F CB 0.558 39.627 39.000 0.116 0.000 1.132 596 F HN 0.348 nan 8.300 nan 0.000 0.570 597 V N 6.153 125.497 119.914 -0.950 0.000 2.495 597 V HA 0.189 4.309 4.120 -0.000 0.000 0.298 597 V C -0.710 174.738 176.094 -1.077 0.000 1.031 597 V CA -1.083 60.798 62.300 -0.699 0.000 0.871 597 V CB 1.608 33.250 31.823 -0.301 0.000 0.988 597 V HN 0.755 nan 8.190 nan 0.000 0.432 598 D N 5.293 125.353 120.400 -0.568 0.000 2.417 598 D HA 0.199 4.839 4.640 -0.000 0.000 0.250 598 D C -2.108 174.080 176.300 -0.186 0.000 1.166 598 D CA -0.892 52.937 54.000 -0.285 0.000 0.881 598 D CB 0.926 41.727 40.800 0.001 0.000 1.164 598 D HN 0.242 nan 8.370 nan 0.000 0.467 610 H N 0.962 119.980 119.070 -0.088 0.000 2.547 610 H HA 0.162 4.718 4.556 -0.000 0.000 0.272 610 H C 1.952 177.171 175.328 -0.181 0.000 0.989 610 H CA 1.401 57.386 56.048 -0.105 0.000 1.214 610 H CB 0.275 29.984 29.762 -0.087 0.000 1.389 610 H HN 0.731 nan 8.280 nan 0.000 0.577 611 E N 0.030 120.116 120.200 -0.191 0.000 2.106 611 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 611 E C 0.341 176.540 176.600 -0.669 0.000 0.984 611 E CA 0.953 57.040 56.400 -0.521 0.000 0.806 611 E CB 0.156 29.359 29.700 -0.828 0.000 0.750 611 E HN 0.264 nan 8.360 nan 0.000 0.458 612 F N -0.802 119.101 119.950 -0.078 0.000 2.746 612 F HA 0.435 4.962 4.527 -0.000 0.000 0.320 612 F C 0.040 175.785 175.800 -0.093 0.000 1.097 612 F CA -0.216 57.719 58.000 -0.109 0.000 1.195 612 F CB 1.246 40.139 39.000 -0.178 0.000 1.056 612 F HN -0.073 nan 8.300 nan 0.000 0.562 613 A N 0.758 123.620 122.820 0.070 0.000 2.374 613 A HA 0.522 4.842 4.320 -0.000 0.000 0.305 613 A C -0.517 177.120 177.584 0.089 0.000 1.053 613 A CA -0.803 51.264 52.037 0.050 0.000 0.726 613 A CB 1.175 20.176 19.000 0.001 0.000 1.229 613 A HN 0.062 nan 8.150 nan 0.000 0.431 614 K N 1.497 121.929 120.400 0.054 0.000 2.298 614 K HA 0.202 4.522 4.320 -0.000 0.000 0.280 614 K C -0.305 176.337 176.600 0.070 0.000 1.032 614 K CA -0.106 56.207 56.287 0.043 0.000 0.958 614 K CB 0.575 33.084 32.500 0.015 0.000 0.978 614 K HN 0.687 nan 8.250 nan 0.000 0.472 615 E N 4.710 124.939 120.200 0.049 0.000 2.180 615 E HA 0.119 4.469 4.350 -0.000 0.000 0.283 615 E C -0.958 175.653 176.600 0.019 0.000 1.061 615 E CA -0.153 56.282 56.400 0.060 0.000 0.861 615 E CB 0.317 29.992 29.700 -0.041 0.000 1.056 615 E HN 0.431 nan 8.360 nan 0.000 0.407 616 L N 3.313 124.556 121.223 0.032 0.000 2.375 616 L HA 0.304 4.644 4.340 -0.000 0.000 0.271 616 L C 0.395 177.274 176.870 0.016 0.000 1.107 616 L CA -0.815 54.036 54.840 0.018 0.000 0.806 616 L CB 0.905 42.977 42.059 0.022 0.000 1.146 616 L HN 0.535 nan 8.230 nan 0.000 0.447 617 D N 1.436 121.840 120.400 0.008 0.000 2.325 617 D HA 0.188 4.828 4.640 -0.000 0.000 0.251 617 D C 0.746 177.053 176.300 0.011 0.000 1.196 617 D CA -0.094 53.910 54.000 0.007 0.000 0.866 617 D CB 1.952 42.752 40.800 0.000 0.000 1.101 617 D HN 0.598 nan 8.370 nan 0.000 0.476 618 A N 3.115 125.944 122.820 0.015 0.000 2.076 618 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 618 A C 1.997 179.589 177.584 0.013 0.000 1.160 618 A CA 2.060 54.107 52.037 0.018 0.000 0.653 618 A CB -0.789 18.224 19.000 0.022 0.000 0.801 618 A HN 0.707 nan 8.150 nan 0.000 0.455 619 T N -2.518 112.042 114.554 0.009 0.000 3.007 619 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 619 T C 1.227 175.930 174.700 0.005 0.000 1.107 619 T CA 1.295 63.399 62.100 0.006 0.000 1.118 619 T CB -0.422 68.449 68.868 0.004 0.000 0.889 619 T HN 0.426 nan 8.240 nan 0.000 0.506 620 N N 0.636 119.339 118.700 0.005 0.000 2.336 620 N HA 0.286 5.026 4.740 -0.000 0.000 0.189 620 N C -0.078 175.435 175.510 0.005 0.000 1.113 620 N CA 0.134 53.186 53.050 0.003 0.000 0.858 620 N CB 0.396 38.884 38.487 0.003 0.000 0.970 620 N HN 0.517 nan 8.380 nan 0.000 0.471 621 I N 0.917 121.492 120.570 0.009 0.000 2.377 621 I HA 0.174 4.344 4.170 -0.000 0.000 0.293 621 I C -0.075 176.047 176.117 0.008 0.000 0.987 621 I CA -0.528 60.779 61.300 0.011 0.000 1.185 621 I CB 1.598 39.610 38.000 0.019 0.000 1.341 621 I HN -0.120 nan 8.210 nan 0.000 0.455 622 S N 6.463 122.165 115.700 0.003 0.000 2.542 622 S HA 0.724 5.194 4.470 -0.000 0.000 0.293 622 S C -0.759 173.842 174.600 0.001 0.000 1.089 622 S CA -0.830 57.371 58.200 0.001 0.000 0.961 622 S CB 1.954 65.151 63.200 -0.005 0.000 1.062 622 S HN 0.437 nan 8.310 nan 0.000 0.483 623 I N 2.266 122.839 120.570 0.006 0.000 2.354 623 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 623 I C -0.184 175.935 176.117 0.003 0.000 0.989 623 I CA -0.562 60.744 61.300 0.010 0.000 1.188 623 I CB 1.628 39.641 38.000 0.021 0.000 1.342 623 I HN 0.706 nan 8.210 nan 0.000 0.457 624 D N 3.868 124.266 120.400 -0.004 0.000 2.394 624 D HA 0.103 4.743 4.640 -0.000 0.000 0.226 624 D C 0.416 176.719 176.300 0.006 0.000 0.990 624 D CA 0.902 54.896 54.000 -0.009 0.000 0.902 624 D CB 0.558 41.337 40.800 -0.036 0.000 1.038 624 D HN 0.327 nan 8.370 nan 0.000 0.499 625 K N 0.790 121.200 120.400 0.017 0.000 2.553 625 K HA 0.372 4.692 4.320 -0.000 0.000 0.250 625 K C -1.560 175.069 176.600 0.047 0.000 0.953 625 K CA -0.463 55.844 56.287 0.034 0.000 0.800 625 K CB 2.466 34.992 32.500 0.044 0.000 1.243 625 K HN -0.289 nan 8.250 nan 0.000 0.435 626 V N 4.699 124.640 119.914 0.045 0.000 2.461 626 V HA 0.098 4.218 4.120 -0.000 0.000 0.275 626 V C 1.165 177.292 176.094 0.056 0.000 1.047 626 V CA -0.389 61.941 62.300 0.050 0.000 0.955 626 V CB 1.284 33.131 31.823 0.041 0.000 0.988 626 V HN 0.697 nan 8.190 nan 0.000 0.471 627 V N 3.751 123.704 119.914 0.065 0.000 2.341 627 V HA 0.474 4.594 4.120 -0.000 0.000 0.240 627 V C 1.177 177.305 176.094 0.056 0.000 1.035 627 V CA 1.732 64.073 62.300 0.068 0.000 1.033 627 V CB -0.323 31.547 31.823 0.079 0.000 0.678 627 V HN 1.088 nan 8.190 nan 0.000 0.464 628 G N -1.433 107.400 108.800 0.055 0.000 2.392 628 G HA2 0.533 4.493 3.960 -0.000 0.000 0.260 628 G HA3 0.533 4.493 3.960 -0.000 0.000 0.260 628 G C -1.357 173.570 174.900 0.045 0.000 1.226 628 G CA -0.110 45.017 45.100 0.045 0.000 0.913 628 G HN 0.583 nan 8.290 nan 0.000 0.483 629 A N -0.634 122.208 122.820 0.037 0.000 2.331 629 A HA 0.839 5.159 4.320 -0.000 0.000 0.283 629 A C 0.711 178.317 177.584 0.038 0.000 1.142 629 A CA 0.719 52.775 52.037 0.032 0.000 0.812 629 A CB 0.708 19.719 19.000 0.018 0.000 1.074 629 A HN 1.994 nan 8.150 nan 0.000 0.497 630 G N -0.343 108.486 108.800 0.048 0.000 2.887 630 G HA2 0.444 4.404 3.960 -0.000 0.000 0.277 630 G HA3 0.444 4.404 3.960 -0.000 0.000 0.277 630 G C 0.544 175.450 174.900 0.010 0.000 1.346 630 G CA 0.225 45.362 45.100 0.061 0.000 1.058 630 G HN 0.799 nan 8.290 nan 0.000 0.535 631 E N -1.168 119.021 120.200 -0.019 0.000 2.077 631 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 631 E C 1.232 177.600 176.600 -0.388 0.000 0.989 631 E CA 1.295 57.545 56.400 -0.250 0.000 0.800 631 E CB -0.111 29.350 29.700 -0.398 0.000 0.746 631 E HN 0.396 nan 8.360 nan 0.000 0.452 632 F N -1.037 118.933 119.950 0.032 0.000 2.678 632 F HA 0.396 4.923 4.527 -0.000 0.000 0.305 632 F C 0.921 176.619 175.800 -0.170 0.000 1.090 632 F CA 0.341 58.298 58.000 -0.071 0.000 1.272 632 F CB 1.660 40.595 39.000 -0.109 0.000 1.060 632 F HN 0.167 nan 8.300 nan 0.000 0.576 633 G N -0.423 108.399 108.800 0.036 0.000 2.455 633 G HA2 0.114 4.074 3.960 -0.000 0.000 0.223 633 G HA3 0.114 4.074 3.960 -0.000 0.000 0.223 633 G C -1.297 173.621 174.900 0.029 0.000 1.226 633 G CA -0.955 44.141 45.100 -0.007 0.000 0.948 633 G HN -0.052 nan 8.290 nan 0.000 0.478 634 E N -0.906 119.311 120.200 0.028 0.000 2.318 634 E HA 0.554 4.904 4.350 -0.000 0.000 0.265 634 E C -0.792 175.858 176.600 0.083 0.000 1.069 634 E CA -0.511 55.919 56.400 0.050 0.000 0.893 634 E CB 2.298 32.022 29.700 0.041 0.000 1.076 634 E HN 0.271 nan 8.360 nan 0.000 0.414 635 V N 2.009 121.973 119.914 0.083 0.000 2.588 635 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 635 V C -0.040 176.106 176.094 0.087 0.000 1.042 635 V CA -0.628 61.732 62.300 0.100 0.000 0.877 635 V CB 0.927 32.809 31.823 0.099 0.000 0.996 635 V HN 0.983 nan 8.190 nan 0.000 0.425 636 C N 2.115 121.471 119.300 0.095 0.000 3.335 636 C HA 1.016 5.476 4.460 -0.000 0.000 0.356 636 C C -0.114 174.938 174.990 0.104 0.000 1.570 636 C CA -0.410 58.660 59.018 0.087 0.000 1.271 636 C CB 1.466 29.246 27.740 0.067 0.000 1.873 636 C HN 0.979 nan 8.230 nan 0.000 0.439 637 S N -0.285 115.469 115.700 0.090 0.000 2.661 637 S HA 1.029 5.499 4.470 -0.000 0.000 0.285 637 S C -0.331 174.274 174.600 0.010 0.000 1.138 637 S CA 0.219 58.469 58.200 0.083 0.000 0.855 637 S CB 1.452 64.739 63.200 0.144 0.000 1.136 637 S HN 2.684 nan 8.310 nan 0.000 0.484 638 G N 0.450 109.224 108.800 -0.043 0.000 2.435 638 G HA2 0.544 4.504 3.960 -0.000 0.000 0.228 638 G HA3 0.544 4.504 3.960 -0.000 0.000 0.228 638 G C -1.990 172.859 174.900 -0.085 0.000 1.198 638 G CA -0.854 44.212 45.100 -0.058 0.000 0.948 638 G HN 0.682 nan 8.290 nan 0.000 0.487 639 R N -0.656 119.815 120.500 -0.049 0.000 2.744 639 R HA 0.705 5.045 4.340 -0.000 0.000 0.279 639 R C -1.737 174.552 176.300 -0.019 0.000 0.977 639 R CA -0.738 55.335 56.100 -0.046 0.000 0.906 639 R CB 1.922 32.194 30.300 -0.047 0.000 1.197 639 R HN 0.573 nan 8.270 nan 0.000 0.463 640 L N 1.279 122.494 121.223 -0.013 0.000 2.356 640 L HA 0.466 4.806 4.340 -0.000 0.000 0.277 640 L C -0.564 176.304 176.870 -0.004 0.000 0.996 640 L CA -0.320 54.519 54.840 -0.002 0.000 0.822 640 L CB 1.549 43.612 42.059 0.007 0.000 1.256 640 L HN 0.475 nan 8.230 nan 0.000 0.413 641 K N 5.327 125.725 120.400 -0.003 0.000 2.253 641 K HA 0.485 4.805 4.320 -0.000 0.000 0.277 641 K C -0.791 175.808 176.600 -0.002 0.000 1.053 641 K CA -0.509 55.776 56.287 -0.004 0.000 0.892 641 K CB 0.540 33.037 32.500 -0.004 0.000 1.102 641 K HN 0.705 nan 8.250 nan 0.000 0.469 642 L N 5.777 126.999 121.223 -0.002 0.000 2.466 642 L HA 0.178 4.518 4.340 -0.000 0.000 0.257 642 L C -1.468 175.400 176.870 -0.004 0.000 1.189 642 L CA -1.900 52.939 54.840 -0.002 0.000 0.813 642 L CB 0.407 42.465 42.059 -0.002 0.000 1.118 642 L HN 0.561 nan 8.230 nan 0.000 0.471 643 P HA -0.142 nan 4.420 nan 0.000 0.219 643 P C 1.280 178.576 177.300 -0.006 0.000 1.146 643 P CA 1.081 64.178 63.100 -0.006 0.000 0.808 643 P CB 0.114 31.809 31.700 -0.008 0.000 0.779 644 S N -1.670 114.026 115.700 -0.006 0.000 2.607 644 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 644 S C 0.884 175.481 174.600 -0.005 0.000 0.969 644 S CA 0.353 58.549 58.200 -0.006 0.000 0.927 644 S CB -0.717 62.480 63.200 -0.006 0.000 0.772 644 S HN -0.024 nan 8.310 nan 0.000 0.533 645 K N -0.663 119.734 120.400 -0.005 0.000 3.583 645 K HA -0.169 4.151 4.320 -0.000 0.000 0.287 645 K C 0.122 176.719 176.600 -0.005 0.000 1.269 645 K CA 1.415 57.699 56.287 -0.005 0.000 0.998 645 K CB -2.003 30.494 32.500 -0.005 0.000 1.284 645 K HN 0.689 nan 8.250 nan 0.000 0.472 646 K N 2.147 122.544 120.400 -0.005 0.000 2.436 646 K HA 0.067 4.387 4.320 -0.000 0.000 0.275 646 K C -0.461 176.136 176.600 -0.005 0.000 0.999 646 K CA 0.569 56.853 56.287 -0.005 0.000 0.980 646 K CB 0.403 32.900 32.500 -0.004 0.000 0.919 646 K HN 0.097 nan 8.250 nan 0.000 0.484 647 E N 4.064 124.260 120.200 -0.007 0.000 2.187 647 E HA 0.330 4.680 4.350 -0.000 0.000 0.268 647 E C -0.664 175.929 176.600 -0.012 0.000 0.896 647 E CA -0.683 55.711 56.400 -0.011 0.000 0.766 647 E CB 1.335 31.026 29.700 -0.014 0.000 1.142 647 E HN 0.518 nan 8.360 nan 0.000 0.408 648 I N -1.602 118.960 120.570 -0.013 0.000 2.892 648 I HA 0.563 4.733 4.170 -0.000 0.000 0.306 648 I C -0.236 175.862 176.117 -0.031 0.000 1.078 648 I CA -0.983 60.310 61.300 -0.011 0.000 1.032 648 I CB 2.190 40.195 38.000 0.008 0.000 1.229 648 I HN 0.175 nan 8.210 nan 0.000 0.435 649 S N 2.730 118.399 115.700 -0.052 0.000 2.565 649 S HA 0.601 5.071 4.470 -0.000 0.000 0.276 649 S C -0.132 174.460 174.600 -0.013 0.000 1.326 649 S CA -0.548 57.569 58.200 -0.139 0.000 1.045 649 S CB 1.291 64.272 63.200 -0.366 0.000 0.918 649 S HN 0.647 nan 8.310 nan 0.000 0.505 650 V N -0.626 119.280 119.914 -0.014 0.000 3.049 650 V HA 0.963 5.083 4.120 -0.000 0.000 0.309 650 V C -0.372 175.820 176.094 0.163 0.000 1.148 650 V CA -1.439 60.922 62.300 0.102 0.000 0.990 650 V CB 1.381 33.239 31.823 0.058 0.000 1.039 650 V HN 0.912 nan 8.190 nan 0.000 0.430 651 A N 3.283 126.224 122.820 0.201 0.000 2.309 651 A HA 0.905 5.225 4.320 -0.000 0.000 0.298 651 A C -0.490 177.165 177.584 0.117 0.000 1.165 651 A CA -0.527 51.617 52.037 0.178 0.000 0.821 651 A CB 0.261 19.353 19.000 0.153 0.000 1.102 651 A HN 0.926 nan 8.150 nan 0.000 0.500 652 I N 1.841 122.478 120.570 0.112 0.000 2.498 652 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 652 I C -0.271 175.923 176.117 0.129 0.000 1.032 652 I CA -0.339 61.023 61.300 0.104 0.000 1.073 652 I CB 2.283 40.333 38.000 0.083 0.000 1.251 652 I HN 0.593 nan 8.210 nan 0.000 0.426 653 K N 3.958 124.460 120.400 0.169 0.000 2.324 653 K HA 0.642 4.962 4.320 -0.000 0.000 0.253 653 K C -0.691 176.096 176.600 0.311 0.000 0.932 653 K CA -0.763 55.674 56.287 0.249 0.000 0.799 653 K CB 2.603 35.306 32.500 0.339 0.000 1.154 653 K HN 0.700 nan 8.250 nan 0.000 0.425 654 T N -0.613 114.042 114.554 0.168 0.000 2.918 654 T HA 0.454 4.804 4.350 -0.000 0.000 0.286 654 T C -0.540 173.973 174.700 -0.312 0.000 1.026 654 T CA -0.980 61.131 62.100 0.017 0.000 1.031 654 T CB 1.164 70.037 68.868 0.007 0.000 1.046 654 T HN 0.310 nan 8.240 nan 0.000 0.479 655 L N 2.900 123.801 121.223 -0.537 0.000 2.290 655 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 655 L C 0.542 177.269 176.870 -0.238 0.000 1.078 655 L CA -0.532 53.877 54.840 -0.720 0.000 0.815 655 L CB 0.474 42.001 42.059 -0.887 0.000 1.162 655 L HN 0.884 nan 8.230 nan 0.000 0.435 656 K N 3.810 124.143 120.400 -0.112 0.000 2.469 656 K HA 0.190 4.510 4.320 -0.000 0.000 0.274 656 K C -0.558 176.116 176.600 0.122 0.000 0.983 656 K CA -0.673 55.624 56.287 0.017 0.000 0.974 656 K CB 0.112 32.634 32.500 0.036 0.000 0.913 656 K HN 0.393 nan 8.250 nan 0.000 0.493 657 V N 2.306 122.273 119.914 0.088 0.000 2.673 657 V HA 0.173 4.293 4.120 -0.000 0.000 0.303 657 V C 1.434 177.557 176.094 0.049 0.000 1.046 657 V CA 1.140 63.495 62.300 0.092 0.000 1.126 657 V CB 0.300 32.149 31.823 0.043 0.000 0.934 657 V HN 1.093 nan 8.190 nan 0.000 0.487 658 G N 3.597 112.371 108.800 -0.042 0.000 2.176 658 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.252 658 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.252 658 G C -0.098 174.730 174.900 -0.121 0.000 1.024 658 G CA 0.303 45.322 45.100 -0.135 0.000 0.755 658 G HN 1.322 nan 8.290 nan 0.000 0.507 659 Y N 0.614 120.910 120.300 -0.007 0.000 2.578 659 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 659 Y C 1.050 176.960 175.900 0.016 0.000 1.231 659 Y CA -0.519 57.583 58.100 0.004 0.000 1.461 659 Y CB 0.001 38.451 38.460 -0.016 0.000 1.323 659 Y HN 0.504 nan 8.280 nan 0.000 0.590 660 T N -0.491 114.168 114.554 0.175 0.000 2.849 660 T HA 0.166 4.516 4.350 -0.000 0.000 0.284 660 T C 0.756 175.600 174.700 0.240 0.000 1.004 660 T CA -0.641 61.532 62.100 0.122 0.000 1.021 660 T CB 1.205 70.133 68.868 0.099 0.000 1.013 660 T HN 0.758 nan 8.240 nan 0.000 0.527 661 E N 0.533 120.829 120.200 0.158 0.000 2.153 661 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 661 E C 1.895 178.574 176.600 0.132 0.000 0.988 661 E CA 1.107 57.607 56.400 0.166 0.000 0.811 661 E CB -0.184 29.576 29.700 0.100 0.000 0.746 661 E HN 0.812 nan 8.360 nan 0.000 0.466 662 K N 0.858 121.330 120.400 0.120 0.000 2.057 662 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 662 K C 2.137 178.826 176.600 0.147 0.000 1.050 662 K CA 1.095 57.449 56.287 0.113 0.000 0.935 662 K CB 0.098 32.661 32.500 0.106 0.000 0.715 662 K HN 0.042 nan 8.250 nan 0.000 0.439 663 Q N -0.008 119.914 119.800 0.203 0.000 2.084 663 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 663 Q C 2.221 178.249 176.000 0.046 0.000 0.978 663 Q CA 1.591 57.563 55.803 0.281 0.000 0.844 663 Q CB -0.100 28.847 28.738 0.348 0.000 0.898 663 Q HN 0.264 nan 8.270 nan 0.000 0.426 664 R N 0.731 121.254 120.500 0.038 0.000 2.081 664 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 664 R C 2.198 178.460 176.300 -0.064 0.000 1.131 664 R CA 1.235 57.275 56.100 -0.100 0.000 0.960 664 R CB 0.054 30.293 30.300 -0.100 0.000 0.856 664 R HN 0.122 nan 8.270 nan 0.000 0.436 665 R N 0.171 120.660 120.500 -0.018 0.000 2.073 665 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 665 R C 1.805 178.064 176.300 -0.068 0.000 1.134 665 R CA 1.819 57.902 56.100 -0.029 0.000 0.952 665 R CB -0.258 30.049 30.300 0.011 0.000 0.850 665 R HN 0.345 nan 8.270 nan 0.000 0.433 666 D N -0.031 120.328 120.400 -0.069 0.000 2.117 666 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 666 D C 1.586 177.668 176.300 -0.364 0.000 0.982 666 D CA 0.874 54.816 54.000 -0.096 0.000 0.828 666 D CB -0.295 40.584 40.800 0.132 0.000 0.967 666 D HN 0.071 nan 8.370 nan 0.000 0.464 667 F N 1.490 120.895 119.950 -0.908 0.000 2.051 667 F HA -0.122 4.405 4.527 -0.000 0.000 0.296 667 F C 2.137 177.686 175.800 -0.419 0.000 1.122 667 F CA 1.276 58.697 58.000 -0.965 0.000 1.201 667 F CB -0.411 38.050 39.000 -0.899 0.000 0.978 667 F HN -0.134 nan 8.300 nan 0.000 0.472 668 L N -0.325 120.708 121.223 -0.317 0.000 2.217 668 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 668 L C 2.721 179.445 176.870 -0.243 0.000 1.107 668 L CA 0.895 55.544 54.840 -0.319 0.000 0.783 668 L CB -1.448 40.502 42.059 -0.181 0.000 0.919 668 L HN 0.354 nan 8.230 nan 0.000 0.442 669 G N -0.472 108.221 108.800 -0.178 0.000 2.469 669 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 669 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 669 G C 1.480 176.324 174.900 -0.093 0.000 1.136 669 G CA 0.541 45.580 45.100 -0.102 0.000 0.759 669 G HN 0.354 nan 8.290 nan 0.000 0.562 670 E N 0.474 120.593 120.200 -0.136 0.000 2.077 670 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 670 E C 2.881 179.405 176.600 -0.127 0.000 0.989 670 E CA 0.922 57.273 56.400 -0.080 0.000 0.800 670 E CB -0.175 29.471 29.700 -0.090 0.000 0.746 670 E HN 0.360 nan 8.360 nan 0.000 0.452 671 A N 1.005 123.699 122.820 -0.210 0.000 1.933 671 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 671 A C 2.289 179.777 177.584 -0.160 0.000 1.175 671 A CA 2.007 53.929 52.037 -0.192 0.000 0.628 671 A CB -0.599 18.268 19.000 -0.221 0.000 0.814 671 A HN 0.396 nan 8.150 nan 0.000 0.444 672 S N -0.621 115.000 115.700 -0.133 0.000 2.481 672 S HA 0.013 4.483 4.470 -0.000 0.000 0.231 672 S C 1.700 176.181 174.600 -0.199 0.000 0.996 672 S CA 1.173 59.325 58.200 -0.081 0.000 0.942 672 S CB -0.524 62.654 63.200 -0.036 0.000 0.768 672 S HN 0.497 nan 8.310 nan 0.000 0.520 673 I N 0.474 120.920 120.570 -0.207 0.000 2.512 673 I HA 0.062 4.232 4.170 -0.000 0.000 0.247 673 I C 2.693 178.392 176.117 -0.698 0.000 1.094 673 I CA 0.906 62.031 61.300 -0.292 0.000 1.427 673 I CB -0.311 37.665 38.000 -0.040 0.000 1.149 673 I HN 0.281 nan 8.210 nan 0.000 0.438 674 M N 1.001 120.265 119.600 -0.561 0.000 2.106 674 M HA -0.177 4.303 4.480 -0.000 0.000 0.259 674 M C 2.045 178.050 176.300 -0.491 0.000 1.068 674 M CA 2.284 57.209 55.300 -0.624 0.000 1.100 674 M CB -0.458 31.969 32.600 -0.289 0.000 1.351 674 M HN 0.316 nan 8.290 nan 0.000 0.404 675 G N -0.610 107.967 108.800 -0.372 0.000 2.559 675 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 675 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 675 G C 1.185 175.877 174.900 -0.347 0.000 1.126 675 G CA 0.289 45.248 45.100 -0.234 0.000 0.778 675 G HN 0.610 nan 8.290 nan 0.000 0.543 676 Q N -0.843 118.469 119.800 -0.813 0.000 2.435 676 Q HA 0.096 4.435 4.340 -0.000 0.000 0.207 676 Q C -0.325 175.265 176.000 -0.682 0.000 0.956 676 Q CA 0.207 55.409 55.803 -1.003 0.000 0.917 676 Q CB 0.186 28.059 28.738 -1.441 0.000 0.997 676 Q HN 0.481 nan 8.270 nan 0.000 0.497 677 F N 0.331 120.177 119.950 -0.175 0.000 2.443 677 F HA 0.343 4.870 4.527 -0.000 0.000 0.335 677 F C -0.024 175.805 175.800 0.049 0.000 1.104 677 F CA -1.930 56.074 58.000 0.007 0.000 1.013 677 F CB 1.189 40.125 39.000 -0.107 0.000 1.136 677 F HN -0.257 nan 8.300 nan 0.000 0.470 678 D N 1.948 122.538 120.400 0.316 0.000 2.346 678 D HA 0.176 4.816 4.640 -0.000 0.000 0.255 678 D C -1.511 174.798 176.300 0.015 0.000 1.276 678 D CA -0.048 54.023 54.000 0.117 0.000 0.941 678 D CB 0.274 41.111 40.800 0.063 0.000 1.199 678 D HN 0.618 nan 8.370 nan 0.000 0.537 679 H N 3.449 122.468 119.070 -0.086 0.000 3.038 679 H HA 0.263 4.819 4.556 0.000 0.000 0.362 679 H C -2.310 172.965 175.328 -0.088 0.000 1.167 679 H CA -1.344 54.589 56.048 -0.191 0.000 1.197 679 H CB 2.761 32.373 29.762 -0.251 0.000 1.840 679 H HN 0.057 nan 8.280 nan 0.000 0.540 680 P HA -0.057 nan 4.420 nan 0.000 0.225 680 P C 0.332 177.646 177.300 0.022 0.000 1.148 680 P CA 0.890 63.898 63.100 -0.154 0.000 0.779 680 P CB 0.547 32.103 31.700 -0.240 0.000 0.780 681 N N -0.337 118.523 118.700 0.265 0.000 2.275 681 N HA 0.222 4.962 4.740 -0.000 0.000 0.236 681 N C 0.165 175.770 175.510 0.159 0.000 1.154 681 N CA 0.018 53.188 53.050 0.200 0.000 0.866 681 N CB 1.001 39.600 38.487 0.186 0.000 1.093 681 N HN 0.268 nan 8.380 nan 0.000 0.515 682 I N 1.311 121.996 120.570 0.192 0.000 2.465 682 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 682 I C 0.170 176.386 176.117 0.165 0.000 1.014 682 I CA -0.859 60.547 61.300 0.176 0.000 1.093 682 I CB 2.279 40.381 38.000 0.170 0.000 1.267 682 I HN -0.235 nan 8.210 nan 0.000 0.431 683 I N 5.180 125.863 120.570 0.190 0.000 2.821 683 I HA -0.055 4.115 4.170 -0.000 0.000 0.294 683 I C 0.861 177.045 176.117 0.112 0.000 1.210 683 I CA 0.650 62.033 61.300 0.139 0.000 1.430 683 I CB -0.230 37.865 38.000 0.159 0.000 1.356 683 I HN 0.655 nan 8.210 nan 0.000 0.563 684 R N 5.976 126.519 120.500 0.072 0.000 2.340 684 R HA 0.271 4.611 4.340 -0.000 0.000 0.300 684 R C -0.727 175.593 176.300 0.033 0.000 1.069 684 R CA -0.748 55.380 56.100 0.048 0.000 0.984 684 R CB 0.733 31.055 30.300 0.036 0.000 1.003 684 R HN 0.440 nan 8.270 nan 0.000 0.459 685 L N 4.748 125.976 121.223 0.009 0.000 2.278 685 L HA 0.166 4.506 4.340 -0.000 0.000 0.287 685 L C 0.685 177.557 176.870 0.003 0.000 1.072 685 L CA 0.386 55.222 54.840 -0.007 0.000 0.819 685 L CB 1.257 43.290 42.059 -0.043 0.000 1.176 685 L HN 0.752 nan 8.230 nan 0.000 0.435 686 E N 3.669 123.876 120.200 0.011 0.000 2.158 686 E HA 0.254 4.604 4.350 -0.000 0.000 0.191 686 E C 0.753 177.359 176.600 0.011 0.000 0.982 686 E CA 0.820 57.228 56.400 0.014 0.000 0.823 686 E CB 0.274 29.987 29.700 0.022 0.000 0.766 686 E HN 0.868 nan 8.360 nan 0.000 0.468 687 G N -0.392 108.411 108.800 0.006 0.000 2.343 687 G HA2 0.275 4.235 3.960 -0.000 0.000 0.289 687 G HA3 0.275 4.235 3.960 -0.000 0.000 0.289 687 G C -1.256 173.644 174.900 0.002 0.000 1.295 687 G CA -0.334 44.772 45.100 0.009 0.000 0.869 687 G HN 0.184 nan 8.290 nan 0.000 0.522 688 V N -2.864 117.060 119.914 0.017 0.000 3.040 688 V HA 0.925 5.045 4.120 -0.000 0.000 0.312 688 V C -0.559 175.564 176.094 0.048 0.000 1.115 688 V CA -1.140 61.167 62.300 0.012 0.000 0.998 688 V CB 1.735 33.539 31.823 -0.033 0.000 1.042 688 V HN 1.177 nan 8.190 nan 0.000 0.433 689 V N 2.529 122.473 119.914 0.051 0.000 2.378 689 V HA 0.560 4.680 4.120 -0.000 0.000 0.288 689 V C 0.939 177.067 176.094 0.057 0.000 1.016 689 V CA 0.569 62.905 62.300 0.059 0.000 0.840 689 V CB 1.079 32.933 31.823 0.052 0.000 0.994 689 V HN 1.220 nan 8.190 nan 0.000 0.431 690 T N 0.201 114.797 114.554 0.070 0.000 2.954 690 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 690 T C 1.101 175.841 174.700 0.066 0.000 0.983 690 T CA -0.204 61.928 62.100 0.054 0.000 0.941 690 T CB 0.098 68.992 68.868 0.043 0.000 1.141 690 T HN 0.438 nan 8.240 nan 0.000 0.500 691 K N 2.194 122.637 120.400 0.072 0.000 2.487 691 K HA 0.227 4.547 4.320 -0.000 0.000 0.192 691 K C 0.425 177.053 176.600 0.045 0.000 1.027 691 K CA 0.246 56.568 56.287 0.057 0.000 1.054 691 K CB 0.230 32.757 32.500 0.043 0.000 0.824 691 K HN 0.565 nan 8.250 nan 0.000 0.510 692 S N 0.015 115.743 115.700 0.046 0.000 2.618 692 S HA 0.501 4.971 4.470 -0.000 0.000 0.277 692 S C -1.090 173.540 174.600 0.049 0.000 1.138 692 S CA -1.163 57.064 58.200 0.044 0.000 0.844 692 S CB 2.199 65.420 63.200 0.035 0.000 1.127 692 S HN -0.066 nan 8.310 nan 0.000 0.474 693 K N 1.124 121.557 120.400 0.055 0.000 2.318 693 K HA 0.641 4.961 4.320 -0.000 0.000 0.249 693 K C -2.645 173.986 176.600 0.052 0.000 0.942 693 K CA -1.864 54.462 56.287 0.064 0.000 0.808 693 K CB 1.084 33.648 32.500 0.108 0.000 1.189 693 K HN 0.571 nan 8.250 nan 0.000 0.428 694 P HA 0.107 nan 4.420 nan 0.000 0.275 694 P C -0.338 176.971 177.300 0.014 0.000 1.228 694 P CA -0.520 62.599 63.100 0.031 0.000 0.786 694 P CB 0.616 32.326 31.700 0.016 0.000 0.927 695 V N 3.414 123.308 119.914 -0.034 0.000 2.763 695 V HA 0.082 4.202 4.120 -0.000 0.000 0.306 695 V C 0.824 176.978 176.094 0.101 0.000 1.059 695 V CA 0.554 62.855 62.300 0.001 0.000 1.138 695 V CB -0.087 31.690 31.823 -0.078 0.000 0.940 695 V HN 0.551 nan 8.190 nan 0.000 0.489 696 M N 5.155 124.850 119.600 0.158 0.000 2.518 696 M HA 0.597 5.077 4.480 -0.000 0.000 0.300 696 M C -1.189 175.200 176.300 0.148 0.000 1.175 696 M CA -0.433 54.985 55.300 0.197 0.000 0.890 696 M CB 2.606 35.271 32.600 0.108 0.000 1.710 696 M HN 0.368 nan 8.290 nan 0.000 0.453 697 I N 2.183 122.828 120.570 0.124 0.000 2.406 697 I HA 0.491 4.661 4.170 -0.000 0.000 0.290 697 I C -0.971 175.159 176.117 0.022 0.000 0.999 697 I CA -0.962 60.314 61.300 -0.039 0.000 1.124 697 I CB 1.991 39.831 38.000 -0.267 0.000 1.289 697 I HN 0.298 nan 8.210 nan 0.000 0.441 698 V N 5.062 124.984 119.914 0.013 0.000 2.409 698 V HA 0.552 4.672 4.120 -0.000 0.000 0.291 698 V C 0.173 176.285 176.094 0.030 0.000 1.020 698 V CA -0.370 61.952 62.300 0.036 0.000 0.848 698 V CB 1.605 33.449 31.823 0.035 0.000 0.990 698 V HN 0.900 nan 8.190 nan 0.000 0.430 699 T N 0.383 114.967 114.554 0.050 0.000 2.888 699 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 699 T C -0.291 174.455 174.700 0.077 0.000 1.063 699 T CA -0.824 61.308 62.100 0.053 0.000 1.010 699 T CB 1.741 70.642 68.868 0.054 0.000 1.214 699 T HN 0.617 nan 8.240 nan 0.000 0.533 700 E N 0.375 120.617 120.200 0.070 0.000 2.558 700 E HA 0.005 4.355 4.350 -0.000 0.000 0.255 700 E C -1.115 175.550 176.600 0.109 0.000 0.968 700 E CA -0.258 56.191 56.400 0.081 0.000 0.939 700 E CB 0.148 29.880 29.700 0.052 0.000 0.921 700 E HN 0.578 nan 8.360 nan 0.000 0.477 701 Y N 5.583 125.889 120.300 0.011 0.000 2.377 701 Y HA 0.142 4.692 4.550 -0.000 0.000 0.330 701 Y C -0.485 175.414 175.900 -0.002 0.000 1.108 701 Y CA -0.231 57.874 58.100 0.009 0.000 1.308 701 Y CB 0.594 39.059 38.460 0.009 0.000 1.216 701 Y HN 0.426 nan 8.280 nan 0.000 0.518 702 M N 6.607 125.807 119.600 -0.667 0.000 1.999 702 M HA 0.136 4.616 4.480 -0.000 0.000 0.299 702 M C 0.802 176.663 176.300 -0.732 0.000 0.900 702 M CA -0.325 54.666 55.300 -0.516 0.000 0.904 702 M CB 1.168 33.607 32.600 -0.268 0.000 1.477 702 M HN 0.873 nan 8.290 nan 0.000 0.403 703 E N 2.662 122.451 120.200 -0.686 0.000 2.118 703 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 703 E C 0.569 177.031 176.600 -0.231 0.000 0.992 703 E CA 1.690 57.818 56.400 -0.454 0.000 0.804 703 E CB 0.343 30.000 29.700 -0.073 0.000 0.741 703 E HN 0.724 nan 8.360 nan 0.000 0.458 704 N N -0.411 118.128 118.700 -0.267 0.000 2.270 704 N HA 0.150 4.890 4.740 -0.000 0.000 0.198 704 N C 0.339 175.742 175.510 -0.179 0.000 1.117 704 N CA 0.030 52.928 53.050 -0.253 0.000 0.845 704 N CB 1.056 39.129 38.487 -0.689 0.000 0.980 704 N HN 0.282 nan 8.380 nan 0.000 0.486 705 G N 0.895 109.595 108.800 -0.166 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 -0.162 174.706 174.900 -0.054 0.000 1.269 705 G CA -0.142 44.913 45.100 -0.076 0.000 0.919 705 G HN 0.391 nan 8.290 nan 0.000 0.574 706 S N -0.239 115.467 115.700 0.010 0.000 2.548 706 S HA 0.460 4.930 4.470 -0.000 0.000 0.277 706 S C 1.375 176.020 174.600 0.076 0.000 1.315 706 S CA 0.267 58.479 58.200 0.020 0.000 1.050 706 S CB 1.758 64.974 63.200 0.027 0.000 0.918 706 S HN 1.735 nan 8.310 nan 0.000 0.497 707 L N 2.192 123.446 121.223 0.052 0.000 2.083 707 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 707 L C 2.240 179.216 176.870 0.177 0.000 1.083 707 L CA 2.336 57.241 54.840 0.108 0.000 0.752 707 L CB -1.039 41.043 42.059 0.037 0.000 0.899 707 L HN 0.969 nan 8.230 nan 0.000 0.433 708 D N -1.207 119.271 120.400 0.129 0.000 2.097 708 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 708 D C 1.946 178.342 176.300 0.161 0.000 0.989 708 D CA 1.767 55.853 54.000 0.144 0.000 0.827 708 D CB -0.736 40.147 40.800 0.138 0.000 0.966 708 D HN 0.524 nan 8.370 nan 0.000 0.456 709 S N -0.175 115.617 115.700 0.154 0.000 2.383 709 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 709 S C 2.082 176.797 174.600 0.191 0.000 1.026 709 S CA 0.560 58.847 58.200 0.144 0.000 0.981 709 S CB -1.151 62.121 63.200 0.120 0.000 0.818 709 S HN 0.278 nan 8.310 nan 0.000 0.472 710 F N 2.683 122.700 119.950 0.112 0.000 2.095 710 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 710 F C 1.962 177.941 175.800 0.299 0.000 1.104 710 F CA 1.304 59.421 58.000 0.194 0.000 1.232 710 F CB -0.473 38.632 39.000 0.175 0.000 0.987 710 F HN 0.136 nan 8.300 nan 0.000 0.475 711 L N -0.137 121.249 121.223 0.271 0.000 2.131 711 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 711 L C 2.592 179.582 176.870 0.200 0.000 1.092 711 L CA 1.152 56.150 54.840 0.263 0.000 0.759 711 L CB -0.645 41.550 42.059 0.228 0.000 0.903 711 L HN 0.067 nan 8.230 nan 0.000 0.435 712 R N 0.278 120.846 120.500 0.113 0.000 2.152 712 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 712 R C 1.969 178.222 176.300 -0.078 0.000 1.117 712 R CA 0.973 57.101 56.100 0.047 0.000 0.981 712 R CB -0.096 30.238 30.300 0.056 0.000 0.870 712 R HN 0.362 nan 8.270 nan 0.000 0.451 713 K N -0.512 119.767 120.400 -0.201 0.000 2.459 713 K HA -0.012 4.308 4.320 -0.000 0.000 0.193 713 K C 0.408 176.558 176.600 -0.751 0.000 1.030 713 K CA 0.592 56.605 56.287 -0.457 0.000 1.026 713 K CB 0.334 32.513 32.500 -0.534 0.000 0.809 713 K HN 0.287 nan 8.250 nan 0.000 0.504 714 H N 0.015 118.961 119.070 -0.207 0.000 2.549 714 H HA 0.076 4.632 4.556 0.000 0.000 0.253 714 H C -0.760 174.343 175.328 -0.376 0.000 1.170 714 H CA -0.775 55.075 56.048 -0.331 0.000 0.943 714 H CB -0.045 29.403 29.762 -0.524 0.000 1.849 714 H HN 0.111 nan 8.280 nan 0.000 0.603 715 D N 1.237 121.460 120.400 -0.295 0.000 2.581 715 D HA 0.080 4.719 4.640 -0.000 0.000 0.238 715 D C 1.072 176.865 176.300 -0.844 0.000 1.145 715 D CA 1.150 54.793 54.000 -0.596 0.000 0.866 715 D CB 0.429 41.037 40.800 -0.320 0.000 1.151 715 D HN 0.484 nan 8.370 nan 0.000 0.500 716 A N 3.675 125.501 122.820 -1.655 0.000 2.847 716 A HA -0.302 4.018 4.320 -0.000 0.000 0.263 716 A C 1.288 178.606 177.584 -0.443 0.000 1.391 716 A CA 1.686 53.194 52.037 -0.881 0.000 0.866 716 A CB -2.133 16.600 19.000 -0.444 0.000 1.057 716 A HN 0.736 nan 8.150 nan 0.000 0.673 717 Q N -1.950 117.568 119.800 -0.470 0.000 2.282 717 Q HA 0.371 4.711 4.340 -0.000 0.000 0.206 717 Q C -0.273 175.477 176.000 -0.417 0.000 0.878 717 Q CA 0.137 55.687 55.803 -0.422 0.000 0.944 717 Q CB 0.414 28.825 28.738 -0.546 0.000 1.100 717 Q HN 0.736 nan 8.270 nan 0.000 0.509 718 F N 0.659 120.724 119.950 0.192 0.000 2.483 718 F HA 0.269 4.796 4.527 -0.000 0.000 0.329 718 F C 0.999 176.875 175.800 0.126 0.000 1.064 718 F CA -1.323 56.767 58.000 0.150 0.000 0.986 718 F CB 0.927 40.021 39.000 0.156 0.000 1.218 718 F HN -0.212 nan 8.300 nan 0.000 0.484 719 T N -1.597 113.128 114.554 0.285 0.000 2.868 719 T HA 0.199 4.549 4.350 -0.000 0.000 0.292 719 T C 1.011 175.798 174.700 0.144 0.000 1.028 719 T CA -0.577 61.621 62.100 0.164 0.000 1.059 719 T CB 1.332 70.266 68.868 0.110 0.000 0.991 719 T HN 0.530 nan 8.240 nan 0.000 0.531 720 V N 2.051 122.022 119.914 0.096 0.000 2.392 720 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 720 V C 2.230 178.347 176.094 0.038 0.000 1.059 720 V CA 1.480 63.817 62.300 0.062 0.000 1.051 720 V CB -0.842 31.008 31.823 0.046 0.000 0.658 720 V HN 0.864 nan 8.190 nan 0.000 0.455 721 I N -0.255 120.338 120.570 0.039 0.000 2.315 721 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 721 I C 2.539 178.662 176.117 0.010 0.000 1.117 721 I CA 1.659 62.973 61.300 0.023 0.000 1.404 721 I CB -1.230 36.784 38.000 0.023 0.000 1.071 721 I HN 0.474 nan 8.210 nan 0.000 0.419 722 Q N 0.303 120.116 119.800 0.023 0.000 2.084 722 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 722 Q C 2.430 178.386 176.000 -0.073 0.000 0.978 722 Q CA 1.312 57.102 55.803 -0.023 0.000 0.844 722 Q CB -0.100 28.641 28.738 0.005 0.000 0.898 722 Q HN 0.472 nan 8.270 nan 0.000 0.426 723 L N -0.200 120.996 121.223 -0.044 0.000 2.046 723 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 723 L C 2.347 179.181 176.870 -0.061 0.000 1.077 723 L CA 0.741 55.529 54.840 -0.086 0.000 0.747 723 L CB -0.484 41.523 42.059 -0.086 0.000 0.896 723 L HN 0.100 nan 8.230 nan 0.000 0.432 724 V N 0.278 120.176 119.914 -0.028 0.000 2.407 724 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 724 V C 2.630 178.721 176.094 -0.006 0.000 1.055 724 V CA 1.927 64.222 62.300 -0.008 0.000 1.049 724 V CB -1.199 30.626 31.823 0.004 0.000 0.662 724 V HN 0.574 nan 8.190 nan 0.000 0.455 725 G N -0.580 108.208 108.800 -0.021 0.000 2.418 725 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 725 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 725 G C 1.614 176.494 174.900 -0.032 0.000 1.158 725 G CA 1.139 46.224 45.100 -0.025 0.000 0.771 725 G HN 0.432 nan 8.290 nan 0.000 0.545 726 M N -0.155 119.409 119.600 -0.059 0.000 2.080 726 M HA 0.027 4.507 4.480 -0.000 0.000 0.260 726 M C 2.589 178.882 176.300 -0.011 0.000 1.068 726 M CA 1.195 56.458 55.300 -0.063 0.000 1.109 726 M CB -0.446 32.092 32.600 -0.104 0.000 1.342 726 M HN 0.136 nan 8.290 nan 0.000 0.405 727 L N -0.729 120.499 121.223 0.008 0.000 2.083 727 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 727 L C 2.823 179.791 176.870 0.163 0.000 1.083 727 L CA 0.964 55.857 54.840 0.089 0.000 0.752 727 L CB -0.664 41.437 42.059 0.071 0.000 0.899 727 L HN 0.302 nan 8.230 nan 0.000 0.433 728 R N 0.592 121.143 120.500 0.086 0.000 2.075 728 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 728 R C 2.137 178.469 176.300 0.054 0.000 1.126 728 R CA 1.602 57.741 56.100 0.066 0.000 0.963 728 R CB -0.754 29.565 30.300 0.033 0.000 0.858 728 R HN 0.392 nan 8.270 nan 0.000 0.435 729 G N 1.343 110.166 108.800 0.039 0.000 2.446 729 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 729 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 729 G C 1.706 176.632 174.900 0.044 0.000 1.168 729 G CA 0.983 46.103 45.100 0.034 0.000 0.771 729 G HN 0.329 nan 8.290 nan 0.000 0.551 730 I N 1.490 122.101 120.570 0.069 0.000 2.163 730 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 730 I C 3.308 179.456 176.117 0.053 0.000 1.085 730 I CA 1.077 62.429 61.300 0.087 0.000 1.347 730 I CB -0.273 37.832 38.000 0.174 0.000 1.044 730 I HN 0.243 nan 8.210 nan 0.000 0.408 731 A N -0.317 122.555 122.820 0.087 0.000 1.940 731 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 731 A C 2.497 179.984 177.584 -0.161 0.000 1.176 731 A CA 2.297 54.241 52.037 -0.155 0.000 0.631 731 A CB -0.812 18.084 19.000 -0.174 0.000 0.814 731 A HN 0.408 nan 8.150 nan 0.000 0.446 732 S N -0.733 114.933 115.700 -0.057 0.000 2.368 732 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 732 S C 2.055 176.553 174.600 -0.170 0.000 1.029 732 S CA 1.660 59.851 58.200 -0.016 0.000 0.988 732 S CB -0.678 62.591 63.200 0.115 0.000 0.838 732 S HN 0.693 nan 8.310 nan 0.000 0.462 733 G N 1.532 110.220 108.800 -0.187 0.000 2.418 733 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 733 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 733 G C 1.454 176.095 174.900 -0.430 0.000 1.158 733 G CA 1.004 45.880 45.100 -0.372 0.000 0.771 733 G HN 0.421 nan 8.290 nan 0.000 0.545 734 M N 0.461 119.761 119.600 -0.500 0.000 2.229 734 M HA 0.068 4.548 4.480 -0.000 0.000 0.264 734 M C 2.313 178.119 176.300 -0.824 0.000 1.063 734 M CA 0.777 55.567 55.300 -0.850 0.000 1.114 734 M CB -0.772 30.915 32.600 -1.522 0.000 1.387 734 M HN 0.159 nan 8.290 nan 0.000 0.420 735 K N -0.210 119.880 120.400 -0.517 0.000 2.063 735 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 735 K C 2.058 178.590 176.600 -0.114 0.000 1.048 735 K CA 1.489 57.678 56.287 -0.163 0.000 0.928 735 K CB -0.504 31.983 32.500 -0.022 0.000 0.713 735 K HN 0.299 nan 8.250 nan 0.000 0.442 736 Y N 1.606 121.697 120.300 -0.349 0.000 2.163 736 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 736 Y C 2.131 177.861 175.900 -0.282 0.000 1.136 736 Y CA 1.272 59.190 58.100 -0.305 0.000 1.147 736 Y CB -0.405 37.748 38.460 -0.513 0.000 0.987 736 Y HN -0.035 nan 8.280 nan 0.000 0.509 737 L N -0.417 120.533 121.223 -0.455 0.000 2.012 737 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 737 L C 2.662 179.379 176.870 -0.255 0.000 1.073 737 L CA 1.936 56.471 54.840 -0.508 0.000 0.748 737 L CB -0.977 40.866 42.059 -0.359 0.000 0.891 737 L HN 0.341 nan 8.230 nan 0.000 0.431 738 S N -1.297 114.300 115.700 -0.171 0.000 2.383 738 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 738 S C 1.565 176.150 174.600 -0.026 0.000 1.026 738 S CA 1.142 59.328 58.200 -0.022 0.000 0.981 738 S CB -0.430 62.847 63.200 0.129 0.000 0.818 738 S HN 0.326 nan 8.310 nan 0.000 0.472 739 D N 1.433 121.790 120.400 -0.073 0.000 2.182 739 D HA -0.003 4.636 4.640 -0.000 0.000 0.201 739 D C 1.674 177.923 176.300 -0.085 0.000 0.986 739 D CA 1.027 54.995 54.000 -0.054 0.000 0.847 739 D CB -0.228 40.552 40.800 -0.034 0.000 0.942 739 D HN 0.339 nan 8.370 nan 0.000 0.467 740 M N -1.113 118.380 119.600 -0.180 0.000 2.618 740 M HA 0.154 4.634 4.480 -0.000 0.000 0.240 740 M C 1.239 177.602 176.300 0.104 0.000 1.123 740 M CA 0.595 55.855 55.300 -0.068 0.000 1.060 740 M CB -0.125 32.416 32.600 -0.099 0.000 1.535 740 M HN 0.132 nan 8.290 nan 0.000 0.507 741 G N 0.852 109.695 108.800 0.072 0.000 2.136 741 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.242 741 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.242 741 G C -0.261 174.716 174.900 0.128 0.000 0.989 741 G CA -0.021 45.147 45.100 0.114 0.000 0.682 741 G HN 0.540 nan 8.290 nan 0.000 0.522 742 Y N 0.745 120.980 120.300 -0.108 0.000 2.326 742 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 742 Y C 0.176 175.973 175.900 -0.171 0.000 1.023 742 Y CA -0.984 56.931 58.100 -0.309 0.000 1.143 742 Y CB 1.554 39.715 38.460 -0.498 0.000 1.183 742 Y HN 0.152 nan 8.280 nan 0.000 0.485 743 V N 7.069 126.602 119.914 -0.636 0.000 2.370 743 V HA 0.061 4.181 4.120 -0.000 0.000 0.279 743 V C 1.095 176.747 176.094 -0.736 0.000 1.029 743 V CA -0.405 61.638 62.300 -0.428 0.000 0.870 743 V CB 0.914 32.623 31.823 -0.190 0.000 0.984 743 V HN 0.922 nan 8.190 nan 0.000 0.451 744 H N 5.544 124.352 119.070 -0.437 0.000 2.333 744 H HA -0.020 4.536 4.556 -0.000 0.000 0.302 744 H C 1.565 176.746 175.328 -0.245 0.000 1.075 744 H CA 2.043 57.917 56.048 -0.289 0.000 1.348 744 H CB 0.385 30.102 29.762 -0.076 0.000 1.393 744 H HN 0.743 nan 8.280 nan 0.000 0.509 745 R N -1.021 119.508 120.500 0.049 0.000 3.749 745 R HA -0.133 4.207 4.340 -0.000 0.000 0.476 745 R C -0.460 175.915 176.300 0.125 0.000 0.814 745 R CA 1.424 57.525 56.100 0.001 0.000 1.494 745 R CB -1.382 28.675 30.300 -0.405 0.000 2.164 745 R HN 0.385 nan 8.270 nan 0.000 0.473 746 D N 0.589 121.169 120.400 0.299 0.000 2.740 746 D HA 0.113 4.753 4.640 -0.000 0.000 0.301 746 D C -0.509 175.825 176.300 0.055 0.000 1.408 746 D CA -0.362 53.740 54.000 0.169 0.000 0.808 746 D CB 0.395 41.237 40.800 0.070 0.000 1.128 746 D HN -0.048 nan 8.370 nan 0.000 0.465 747 L N 2.009 123.219 121.223 -0.022 0.000 2.369 747 L HA 0.478 4.818 4.340 -0.000 0.000 0.279 747 L C -0.463 176.335 176.870 -0.120 0.000 1.108 747 L CA 0.055 54.751 54.840 -0.241 0.000 0.852 747 L CB 0.198 42.188 42.059 -0.114 0.000 1.169 747 L HN 0.103 nan 8.230 nan 0.000 0.452 748 A N 4.011 126.676 122.820 -0.259 0.000 2.604 748 A HA 0.704 5.024 4.320 -0.000 0.000 0.295 748 A C 0.534 178.017 177.584 -0.168 0.000 1.067 748 A CA -0.162 51.648 52.037 -0.377 0.000 0.683 748 A CB 0.710 18.991 19.000 -1.198 0.000 1.281 748 A HN 1.008 nan 8.150 nan 0.000 0.407 749 A N 1.002 123.831 122.820 0.016 0.000 1.978 749 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 749 A C 1.941 179.511 177.584 -0.023 0.000 1.170 749 A CA 1.997 54.050 52.037 0.026 0.000 0.636 749 A CB -0.590 18.478 19.000 0.113 0.000 0.810 749 A HN 1.085 nan 8.150 nan 0.000 0.448 750 R N -0.853 119.603 120.500 -0.073 0.000 2.189 750 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 750 R C 0.348 176.590 176.300 -0.096 0.000 1.092 750 R CA 1.517 57.572 56.100 -0.075 0.000 0.989 750 R CB -0.407 29.827 30.300 -0.111 0.000 0.876 750 R HN 0.326 nan 8.270 nan 0.000 0.457 751 N N 0.491 119.105 118.700 -0.143 0.000 2.235 751 N HA 0.163 4.903 4.740 -0.000 0.000 0.209 751 N C -0.705 174.730 175.510 -0.125 0.000 1.122 751 N CA 0.106 53.078 53.050 -0.130 0.000 0.845 751 N CB 0.629 39.023 38.487 -0.155 0.000 1.004 751 N HN 0.137 nan 8.380 nan 0.000 0.499 752 I N 1.609 122.121 120.570 -0.097 0.000 2.377 752 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 752 I C 0.262 176.342 176.117 -0.061 0.000 0.987 752 I CA -0.593 60.659 61.300 -0.079 0.000 1.185 752 I CB 1.472 39.432 38.000 -0.066 0.000 1.341 752 I HN -0.224 nan 8.210 nan 0.000 0.455 753 L N 6.415 127.600 121.223 -0.065 0.000 2.334 753 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 753 L C -0.343 176.453 176.870 -0.124 0.000 1.020 753 L CA -0.766 54.023 54.840 -0.085 0.000 0.812 753 L CB 2.637 44.651 42.059 -0.075 0.000 1.264 753 L HN 0.468 nan 8.230 nan 0.000 0.439 754 I N 2.098 122.552 120.570 -0.193 0.000 2.533 754 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 754 I C -0.811 175.117 176.117 -0.314 0.000 1.056 754 I CA -0.496 60.642 61.300 -0.270 0.000 1.057 754 I CB 1.739 39.512 38.000 -0.379 0.000 1.240 754 I HN 0.768 nan 8.210 nan 0.000 0.423 755 N N 4.011 122.563 118.700 -0.248 0.000 2.476 755 N HA 0.205 4.945 4.740 -0.000 0.000 0.287 755 N C 0.831 176.220 175.510 -0.202 0.000 1.262 755 N CA 0.043 52.965 53.050 -0.213 0.000 0.980 755 N CB 0.610 39.018 38.487 -0.131 0.000 1.163 755 N HN 0.560 nan 8.380 nan 0.000 0.592 756 S N -1.024 114.605 115.700 -0.117 0.000 2.442 756 S HA -0.148 4.322 4.470 -0.000 0.000 0.236 756 S C 0.605 175.169 174.600 -0.059 0.000 1.007 756 S CA 1.061 59.223 58.200 -0.064 0.000 0.965 756 S CB -0.939 62.265 63.200 0.008 0.000 0.773 756 S HN 0.699 nan 8.310 nan 0.000 0.504 757 N N 1.219 119.877 118.700 -0.070 0.000 2.276 757 N HA 0.466 5.206 4.740 -0.000 0.000 0.212 757 N C -0.252 175.201 175.510 -0.096 0.000 1.127 757 N CA 0.215 53.229 53.050 -0.059 0.000 0.834 757 N CB 0.152 38.614 38.487 -0.042 0.000 1.014 757 N HN 0.231 nan 8.380 nan 0.000 0.491 758 L N -1.252 119.877 121.223 -0.157 0.000 4.496 758 L HA -0.197 4.143 4.340 -0.000 0.000 0.419 758 L C -0.605 176.162 176.870 -0.172 0.000 1.139 758 L CA -0.063 54.648 54.840 -0.214 0.000 0.975 758 L CB -2.152 39.781 42.059 -0.209 0.000 2.099 758 L HN -0.011 nan 8.230 nan 0.000 0.818 759 V N 0.240 120.074 119.914 -0.134 0.000 2.508 759 V HA 0.115 4.235 4.120 -0.000 0.000 0.281 759 V C 0.855 176.885 176.094 -0.107 0.000 1.041 759 V CA -0.059 62.181 62.300 -0.099 0.000 1.016 759 V CB 1.308 33.089 31.823 -0.071 0.000 0.984 759 V HN 0.316 nan 8.190 nan 0.000 0.478 760 C N 6.120 125.371 119.300 -0.082 0.000 2.341 760 C HA 0.625 5.085 4.460 -0.000 0.000 0.338 760 C C 0.261 175.230 174.990 -0.036 0.000 1.257 760 C CA -0.987 57.987 59.018 -0.072 0.000 1.883 760 C CB 0.295 27.997 27.740 -0.063 0.000 2.334 760 C HN 0.872 nan 8.230 nan 0.000 0.524 761 K N 2.205 122.584 120.400 -0.034 0.000 2.468 761 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 761 K C -1.309 175.286 176.600 -0.008 0.000 0.932 761 K CA -0.628 55.659 56.287 0.000 0.000 0.794 761 K CB 2.008 34.518 32.500 0.017 0.000 1.241 761 K HN 0.376 nan 8.250 nan 0.000 0.428 762 V N 2.441 122.356 119.914 0.002 0.000 2.572 762 V HA 0.121 4.241 4.120 -0.000 0.000 0.291 762 V C 0.508 176.615 176.094 0.023 0.000 1.039 762 V CA 0.143 62.412 62.300 -0.052 0.000 1.055 762 V CB 0.775 32.548 31.823 -0.084 0.000 0.969 762 V HN 0.999 nan 8.190 nan 0.000 0.482 763 S N 2.493 118.132 115.700 -0.101 0.000 2.806 763 S HA 0.627 5.097 4.470 -0.000 0.000 0.306 763 S C -0.516 173.928 174.600 -0.261 0.000 1.167 763 S CA -0.484 57.680 58.200 -0.060 0.000 0.847 763 S CB 1.840 65.049 63.200 0.015 0.000 1.216 763 S HN 0.797 nan 8.310 nan 0.000 0.532 764 D N -0.214 120.110 120.400 -0.127 0.000 3.437 764 D HA -0.148 4.492 4.640 -0.000 0.000 0.243 764 D C -1.342 174.749 176.300 -0.348 0.000 1.104 764 D CA 0.367 54.295 54.000 -0.121 0.000 1.009 764 D CB -1.322 39.440 40.800 -0.063 0.000 0.937 764 D HN 0.503 nan 8.370 nan 0.000 0.417 765 F N 0.566 120.507 119.950 -0.016 0.000 2.753 765 F HA 0.431 4.958 4.527 -0.000 0.000 0.314 765 F C 1.807 177.586 175.800 -0.036 0.000 1.215 765 F CA 0.192 58.153 58.000 -0.066 0.000 1.243 765 F CB 0.936 39.909 39.000 -0.044 0.000 1.400 765 F HN 0.273 nan 8.300 nan 0.000 0.548 766 G N -0.365 108.447 108.800 0.019 0.000 2.673 766 G HA2 0.082 4.042 3.960 -0.000 0.000 0.208 766 G HA3 0.082 4.042 3.960 -0.000 0.000 0.208 766 G C 1.078 175.981 174.900 0.005 0.000 1.128 766 G CA 0.006 45.136 45.100 0.050 0.000 0.805 766 G HN 0.353 nan 8.290 nan 0.000 0.526 767 L N 1.675 122.847 121.223 -0.086 0.000 2.728 767 L HA 0.424 4.764 4.340 -0.000 0.000 0.235 767 L C 1.235 177.989 176.870 -0.192 0.000 1.197 767 L CA -0.626 54.134 54.840 -0.133 0.000 0.992 767 L CB 0.195 42.158 42.059 -0.161 0.000 1.263 767 L HN 0.164 nan 8.230 nan 0.000 0.484 768 A N 1.130 123.905 122.820 -0.076 0.000 2.462 768 A HA 0.532 4.852 4.320 -0.000 0.000 0.243 768 A C 0.096 177.630 177.584 -0.084 0.000 1.076 768 A CA 0.159 52.199 52.037 0.004 0.000 0.773 768 A CB 0.222 19.553 19.000 0.553 0.000 1.010 768 A HN 0.286 nan 8.150 nan 0.000 0.493 769 R N 1.560 121.799 120.500 -0.436 0.000 2.626 769 R HA 0.397 4.737 4.340 -0.000 0.000 0.274 769 R C -0.560 175.651 176.300 -0.147 0.000 1.031 769 R CA -0.743 55.256 56.100 -0.169 0.000 0.898 769 R CB 1.177 31.358 30.300 -0.199 0.000 1.222 769 R HN 0.594 nan 8.270 nan 0.000 0.455 787 P HA 0.325 nan 4.420 nan 0.000 0.251 787 P C 0.923 178.413 177.300 0.316 0.000 1.718 787 P CA -0.342 62.915 63.100 0.263 0.000 1.119 787 P CB 0.919 32.762 31.700 0.237 0.000 1.762 788 I N 2.596 123.277 120.570 0.186 0.000 2.208 788 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 788 I C 2.455 178.572 176.117 0.000 0.000 1.097 788 I CA 1.432 62.764 61.300 0.054 0.000 1.363 788 I CB -0.613 37.370 38.000 -0.029 0.000 1.051 788 I HN 0.220 nan 8.210 nan 0.000 0.413 789 R N -1.054 119.444 120.500 -0.004 0.000 2.193 789 R HA -0.165 4.175 4.340 -0.000 0.000 0.229 789 R C 1.622 177.763 176.300 -0.265 0.000 1.110 789 R CA 1.178 57.099 56.100 -0.297 0.000 0.988 789 R CB -0.223 29.684 30.300 -0.655 0.000 0.871 789 R HN 0.455 nan 8.270 nan 0.000 0.458 790 W N 0.104 121.489 121.300 0.142 0.000 3.220 790 W HA 0.193 4.853 4.660 -0.000 0.000 0.328 790 W C -0.114 176.562 176.519 0.263 0.000 1.205 790 W CA -0.142 57.338 57.345 0.224 0.000 1.773 790 W CB 0.497 30.060 29.460 0.171 0.000 1.086 790 W HN -0.137 nan 8.180 nan 0.000 0.622 791 T N 1.391 116.105 114.554 0.266 0.000 2.837 791 T HA 0.191 4.541 4.350 -0.000 0.000 0.285 791 T C 0.600 175.064 174.700 -0.394 0.000 0.984 791 T CA -0.215 61.923 62.100 0.062 0.000 1.049 791 T CB 2.002 70.903 68.868 0.054 0.000 0.947 791 T HN -0.111 nan 8.240 nan 0.000 0.472 792 S N 3.348 118.678 115.700 -0.618 0.000 2.584 792 S HA 0.148 4.618 4.470 -0.000 0.000 0.270 792 S C -1.762 172.275 174.600 -0.939 0.000 1.346 792 S CA -0.989 56.438 58.200 -1.289 0.000 1.018 792 S CB 0.436 63.234 63.200 -0.670 0.000 0.899 792 S HN 0.346 nan 8.310 nan 0.000 0.542 793 P HA -0.160 nan 4.420 nan 0.000 0.215 793 P C 1.664 178.742 177.300 -0.370 0.000 1.153 793 P CA 1.409 64.170 63.100 -0.565 0.000 0.853 793 P CB -0.090 31.334 31.700 -0.461 0.000 0.788 794 E N 0.299 120.289 120.200 -0.350 0.000 2.152 794 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 794 E C 1.854 178.175 176.600 -0.464 0.000 0.983 794 E CA 1.530 57.784 56.400 -0.244 0.000 0.818 794 E CB -1.177 28.423 29.700 -0.166 0.000 0.758 794 E HN 0.141 nan 8.360 nan 0.000 0.467 795 A N 1.627 124.081 122.820 -0.610 0.000 1.930 795 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 795 A C 2.392 179.616 177.584 -0.600 0.000 1.175 795 A CA 1.088 52.573 52.037 -0.920 0.000 0.627 795 A CB -0.576 17.645 19.000 -1.299 0.000 0.815 795 A HN 0.237 nan 8.150 nan 0.000 0.443 796 I N -0.319 120.015 120.570 -0.394 0.000 2.252 796 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 796 I C 2.956 178.990 176.117 -0.139 0.000 1.102 796 I CA 1.025 62.193 61.300 -0.220 0.000 1.385 796 I CB -0.287 37.587 38.000 -0.210 0.000 1.064 796 I HN 0.346 nan 8.210 nan 0.000 0.414 797 A N 0.654 123.405 122.820 -0.114 0.000 1.873 797 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 797 A C 1.587 179.252 177.584 0.135 0.000 1.186 797 A CA 1.930 53.978 52.037 0.019 0.000 0.616 797 A CB -0.520 18.530 19.000 0.084 0.000 0.823 797 A HN 0.719 nan 8.150 nan 0.000 0.442 798 Y N -4.988 115.231 120.300 -0.135 0.000 2.892 798 Y HA 0.550 5.100 4.550 -0.000 0.000 0.242 798 Y C 0.251 176.097 175.900 -0.089 0.000 1.080 798 Y CA -0.587 57.459 58.100 -0.090 0.000 1.147 798 Y CB -0.158 38.260 38.460 -0.071 0.000 1.229 798 Y HN 0.197 nan 8.280 nan 0.000 0.633 799 R N 0.120 120.441 120.500 -0.299 0.000 3.641 799 R HA -0.215 4.125 4.340 -0.000 0.000 0.286 799 R C -0.440 175.608 176.300 -0.420 0.000 1.153 799 R CA 0.982 56.925 56.100 -0.262 0.000 0.775 799 R CB -1.167 29.169 30.300 0.061 0.000 1.215 799 R HN 0.325 nan 8.270 nan 0.000 0.474 800 K N 1.466 121.374 120.400 -0.819 0.000 2.150 800 K HA 0.209 4.529 4.320 -0.000 0.000 0.261 800 K C -0.970 175.306 176.600 -0.539 0.000 1.127 800 K CA 0.101 55.972 56.287 -0.694 0.000 0.989 800 K CB -0.058 31.847 32.500 -0.991 0.000 1.475 800 K HN 0.045 nan 8.250 nan 0.000 0.391 801 F N 2.282 122.120 119.950 -0.187 0.000 2.404 801 F HA 0.386 4.913 4.527 -0.000 0.000 0.354 801 F C 0.935 176.684 175.800 -0.085 0.000 1.122 801 F CA -0.134 57.795 58.000 -0.118 0.000 1.080 801 F CB 1.565 40.503 39.000 -0.103 0.000 1.131 801 F HN 0.482 nan 8.300 nan 0.000 0.471 802 T N -1.834 112.783 114.554 0.105 0.000 2.778 802 T HA 0.275 4.625 4.350 -0.000 0.000 0.293 802 T C 0.680 175.438 174.700 0.096 0.000 1.144 802 T CA -0.711 61.430 62.100 0.069 0.000 1.010 802 T CB 1.382 70.266 68.868 0.026 0.000 1.325 802 T HN 0.215 nan 8.240 nan 0.000 0.515 803 S N 0.054 115.808 115.700 0.090 0.000 2.419 803 S HA -0.001 4.469 4.470 -0.000 0.000 0.233 803 S C 2.296 176.964 174.600 0.113 0.000 1.016 803 S CA 1.152 59.439 58.200 0.145 0.000 0.974 803 S CB -0.864 62.428 63.200 0.153 0.000 0.786 803 S HN 0.882 nan 8.310 nan 0.000 0.492 804 A N 1.547 124.398 122.820 0.052 0.000 2.015 804 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 804 A C 2.276 179.919 177.584 0.099 0.000 1.163 804 A CA 1.603 53.655 52.037 0.025 0.000 0.646 804 A CB -0.654 18.356 19.000 0.017 0.000 0.806 804 A HN 0.606 nan 8.150 nan 0.000 0.448 805 S N -0.041 115.723 115.700 0.107 0.000 2.406 805 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 805 S C 1.306 176.072 174.600 0.278 0.000 1.020 805 S CA 1.168 59.454 58.200 0.144 0.000 0.965 805 S CB -0.355 62.852 63.200 0.011 0.000 0.798 805 S HN 0.457 nan 8.310 nan 0.000 0.488 806 D N 1.639 122.209 120.400 0.283 0.000 2.178 806 D HA 0.004 4.644 4.640 -0.000 0.000 0.202 806 D C 2.037 178.599 176.300 0.436 0.000 0.974 806 D CA 0.697 54.928 54.000 0.385 0.000 0.841 806 D CB -0.421 40.636 40.800 0.428 0.000 0.953 806 D HN 0.305 nan 8.370 nan 0.000 0.478 807 V N 0.841 120.847 119.914 0.153 0.000 2.343 807 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 807 V C 2.170 178.378 176.094 0.191 0.000 1.051 807 V CA 1.209 63.440 62.300 -0.115 0.000 1.036 807 V CB -0.433 31.137 31.823 -0.421 0.000 0.654 807 V HN 0.402 nan 8.190 nan 0.000 0.451 808 W N 1.206 122.583 121.300 0.129 0.000 2.317 808 W HA -0.245 4.415 4.660 -0.000 0.000 0.318 808 W C 2.547 179.275 176.519 0.349 0.000 1.227 808 W CA 2.347 59.846 57.345 0.256 0.000 1.269 808 W CB -0.648 28.926 29.460 0.190 0.000 1.155 808 W HN 0.340 nan 8.180 nan 0.000 0.484 809 S N -0.093 115.990 115.700 0.639 0.000 2.370 809 S HA -0.289 4.181 4.470 -0.000 0.000 0.226 809 S C 1.502 176.359 174.600 0.427 0.000 1.033 809 S CA 1.758 60.296 58.200 0.563 0.000 1.011 809 S CB -1.208 62.280 63.200 0.481 0.000 0.852 809 S HN 0.436 nan 8.310 nan 0.000 0.457 810 Y N 2.465 122.942 120.300 0.294 0.000 2.165 810 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 810 Y C 2.403 178.375 175.900 0.121 0.000 1.155 810 Y CA 1.313 59.549 58.100 0.226 0.000 1.164 810 Y CB -0.935 37.711 38.460 0.310 0.000 0.978 810 Y HN 0.235 nan 8.280 nan 0.000 0.513 811 G N 0.705 109.557 108.800 0.087 0.000 2.442 811 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 811 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 811 G C 1.544 176.511 174.900 0.112 0.000 1.141 811 G CA 1.260 46.225 45.100 -0.224 0.000 0.763 811 G HN 0.406 nan 8.290 nan 0.000 0.554 812 I N 0.900 121.704 120.570 0.390 0.000 2.252 812 I HA -0.103 4.066 4.170 -0.000 0.000 0.245 812 I C 2.975 179.257 176.117 0.276 0.000 1.102 812 I CA 0.672 62.171 61.300 0.331 0.000 1.385 812 I CB -1.226 36.860 38.000 0.144 0.000 1.064 812 I HN 0.037 nan 8.210 nan 0.000 0.414 813 V N 1.075 121.097 119.914 0.179 0.000 2.332 813 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 813 V C 2.594 178.644 176.094 -0.073 0.000 1.055 813 V CA 1.490 63.826 62.300 0.061 0.000 1.038 813 V CB -0.761 31.010 31.823 -0.087 0.000 0.651 813 V HN 0.327 nan 8.190 nan 0.000 0.450 814 L N -0.465 120.613 121.223 -0.241 0.000 2.012 814 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 814 L C 2.057 178.925 176.870 -0.002 0.000 1.073 814 L CA 2.252 56.971 54.840 -0.201 0.000 0.748 814 L CB -0.906 40.990 42.059 -0.271 0.000 0.891 814 L HN 0.531 nan 8.230 nan 0.000 0.431 815 W N 0.779 122.049 121.300 -0.050 0.000 2.358 815 W HA -0.182 4.478 4.660 0.000 0.000 0.303 815 W C 2.390 178.908 176.519 -0.003 0.000 1.208 815 W CA 2.061 59.425 57.345 0.032 0.000 1.274 815 W CB -0.038 29.515 29.460 0.155 0.000 1.138 815 W HN 0.256 nan 8.180 nan 0.000 0.515 816 E N -0.400 119.962 120.200 0.271 0.000 2.058 816 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 816 E C 2.067 178.622 176.600 -0.075 0.000 0.997 816 E CA 2.008 58.484 56.400 0.127 0.000 0.801 816 E CB -0.618 29.232 29.700 0.250 0.000 0.746 816 E HN 0.171 nan 8.360 nan 0.000 0.450 817 V N 1.201 121.061 119.914 -0.090 0.000 2.307 817 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 817 V C 2.204 178.116 176.094 -0.303 0.000 1.045 817 V CA 1.399 63.595 62.300 -0.174 0.000 1.024 817 V CB -0.296 31.439 31.823 -0.145 0.000 0.651 817 V HN 0.337 nan 8.190 nan 0.000 0.449 818 M N 0.713 120.158 119.600 -0.258 0.000 2.460 818 M HA -0.023 4.457 4.480 -0.000 0.000 0.263 818 M C 1.978 178.117 176.300 -0.267 0.000 1.071 818 M CA 1.537 56.685 55.300 -0.253 0.000 1.096 818 M CB -1.284 31.214 32.600 -0.169 0.000 1.408 818 M HN 0.607 nan 8.290 nan 0.000 0.463 819 S N -1.916 113.548 115.700 -0.394 0.000 2.582 819 S HA 0.093 4.563 4.470 -0.000 0.000 0.234 819 S C 0.134 174.707 174.600 -0.044 0.000 0.961 819 S CA -0.630 57.360 58.200 -0.349 0.000 0.953 819 S CB -0.701 61.948 63.200 -0.918 0.000 0.800 819 S HN 0.450 nan 8.310 nan 0.000 0.471 820 Y N 1.145 121.378 120.300 -0.112 0.000 3.305 820 Y HA -0.205 4.345 4.550 -0.000 0.000 0.212 820 Y C 1.382 177.280 175.900 -0.002 0.000 1.248 820 Y CA 0.817 58.906 58.100 -0.019 0.000 1.359 820 Y CB -1.807 36.643 38.460 -0.017 0.000 1.407 820 Y HN 0.771 nan 8.280 nan 0.000 0.572 821 G N -0.557 108.286 108.800 0.071 0.000 2.136 821 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.242 821 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.242 821 G C -0.096 174.883 174.900 0.132 0.000 0.989 821 G CA 0.006 45.176 45.100 0.116 0.000 0.682 821 G HN 0.419 nan 8.290 nan 0.000 0.522 822 E N 0.098 120.347 120.200 0.082 0.000 2.414 822 E HA 0.365 4.715 4.350 -0.000 0.000 0.263 822 E C 0.991 177.751 176.600 0.267 0.000 1.000 822 E CA -0.295 56.170 56.400 0.108 0.000 0.914 822 E CB 0.315 30.180 29.700 0.275 0.000 0.948 822 E HN 0.452 nan 8.360 nan 0.000 0.444 823 R N 4.897 125.545 120.500 0.246 0.000 2.401 823 R HA 0.159 4.499 4.340 -0.000 0.000 0.299 823 R C -2.189 174.056 176.300 -0.092 0.000 1.064 823 R CA -1.615 54.583 56.100 0.163 0.000 1.000 823 R CB 0.342 30.738 30.300 0.159 0.000 0.973 823 R HN 0.283 nan 8.270 nan 0.000 0.438 824 P HA -0.053 nan 4.420 nan 0.000 0.264 824 P C -1.041 175.735 177.300 -0.875 0.000 1.193 824 P CA 0.451 62.990 63.100 -0.934 0.000 0.763 824 P CB 0.069 31.190 31.700 -0.966 0.000 0.810 825 Y N 0.721 120.216 120.300 -1.341 0.000 4.604 825 Y HA -0.337 4.212 4.550 -0.000 0.000 0.230 825 Y C 1.236 176.900 175.900 -0.394 0.000 1.066 825 Y CA 0.944 58.454 58.100 -0.983 0.000 1.990 825 Y CB -2.925 35.213 38.460 -0.537 0.000 1.619 825 Y HN 0.464 nan 8.280 nan 0.000 0.649 826 W N -1.271 120.039 121.300 0.016 0.000 2.047 826 W HA -0.386 4.274 4.660 -0.000 0.000 0.283 826 W C 1.355 177.910 176.519 0.059 0.000 1.201 826 W CA 1.281 58.664 57.345 0.063 0.000 1.140 826 W CB -1.297 28.199 29.460 0.059 0.000 0.885 826 W HN 0.159 nan 8.180 nan 0.000 0.538 827 E N 0.974 121.364 120.200 0.316 0.000 2.496 827 E HA 0.245 4.595 4.350 -0.000 0.000 0.200 827 E C 0.656 177.338 176.600 0.137 0.000 1.016 827 E CA -0.063 56.443 56.400 0.176 0.000 0.962 827 E CB -0.266 29.520 29.700 0.143 0.000 1.071 827 E HN 0.208 nan 8.360 nan 0.000 0.457 828 M N 1.000 120.700 119.600 0.167 0.000 2.235 828 M HA -0.066 4.414 4.480 -0.000 0.000 0.336 828 M C 0.924 177.244 176.300 0.035 0.000 1.146 828 M CA 0.581 55.944 55.300 0.104 0.000 1.018 828 M CB 0.225 32.896 32.600 0.117 0.000 1.694 828 M HN -0.136 nan 8.290 nan 0.000 0.451 829 S N 1.949 117.656 115.700 0.013 0.000 2.563 829 S HA -0.034 4.436 4.470 -0.000 0.000 0.294 829 S C 1.118 175.693 174.600 -0.041 0.000 1.279 829 S CA -0.467 57.728 58.200 -0.009 0.000 1.069 829 S CB 0.211 63.403 63.200 -0.014 0.000 0.828 829 S HN 0.669 nan 8.310 nan 0.000 0.497 830 N N 3.281 121.956 118.700 -0.042 0.000 2.137 830 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 830 N C 1.975 177.428 175.510 -0.095 0.000 1.017 830 N CA 1.913 54.919 53.050 -0.074 0.000 0.859 830 N CB -0.346 38.115 38.487 -0.044 0.000 1.002 830 N HN 0.869 nan 8.380 nan 0.000 0.428 831 Q N 0.101 119.861 119.800 -0.067 0.000 2.124 831 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 831 Q C 0.507 176.457 176.000 -0.084 0.000 0.977 831 Q CA 1.351 57.113 55.803 -0.068 0.000 0.850 831 Q CB -0.169 28.541 28.738 -0.046 0.000 0.901 831 Q HN 0.277 nan 8.270 nan 0.000 0.429 832 D N 0.848 121.198 120.400 -0.083 0.000 2.162 832 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 832 D C 2.172 178.386 176.300 -0.143 0.000 0.967 832 D CA 0.911 54.856 54.000 -0.092 0.000 0.840 832 D CB 0.135 40.896 40.800 -0.065 0.000 0.972 832 D HN 0.137 nan 8.370 nan 0.000 0.482 833 V N 1.553 121.343 119.914 -0.207 0.000 2.287 833 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 833 V C 2.559 178.438 176.094 -0.358 0.000 1.053 833 V CA 1.185 63.239 62.300 -0.409 0.000 1.027 833 V CB -0.364 31.123 31.823 -0.561 0.000 0.646 833 V HN 0.168 nan 8.190 nan 0.000 0.447 834 I N -0.292 120.129 120.570 -0.248 0.000 2.179 834 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 834 I C 2.580 178.613 176.117 -0.139 0.000 1.088 834 I CA 1.825 63.008 61.300 -0.195 0.000 1.357 834 I CB -0.334 37.579 38.000 -0.145 0.000 1.051 834 I HN 0.230 nan 8.210 nan 0.000 0.409 835 K N 1.170 121.506 120.400 -0.107 0.000 2.062 835 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 835 K C 2.098 178.682 176.600 -0.027 0.000 1.051 835 K CA 1.438 57.688 56.287 -0.061 0.000 0.941 835 K CB -0.278 32.190 32.500 -0.052 0.000 0.719 835 K HN 0.263 nan 8.250 nan 0.000 0.440 836 A N 0.119 122.909 122.820 -0.050 0.000 1.877 836 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 836 A C 2.289 179.949 177.584 0.127 0.000 1.186 836 A CA 1.890 53.938 52.037 0.017 0.000 0.620 836 A CB -0.893 18.065 19.000 -0.070 0.000 0.822 836 A HN 0.124 nan 8.150 nan 0.000 0.443 837 V N 0.626 120.549 119.914 0.015 0.000 2.332 837 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 837 V C 2.371 178.501 176.094 0.061 0.000 1.055 837 V CA 2.560 64.891 62.300 0.052 0.000 1.038 837 V CB -0.860 30.939 31.823 -0.039 0.000 0.651 837 V HN 0.739 nan 8.190 nan 0.000 0.450 838 D N 0.160 120.560 120.400 0.001 0.000 2.149 838 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 838 D C 2.066 178.392 176.300 0.044 0.000 0.990 838 D CA 1.377 55.377 54.000 0.000 0.000 0.839 838 D CB -0.129 40.653 40.800 -0.030 0.000 0.948 838 D HN 0.554 nan 8.370 nan 0.000 0.460 839 E N -1.291 118.964 120.200 0.092 0.000 2.478 839 E HA 0.110 4.460 4.350 -0.000 0.000 0.198 839 E C 1.263 177.906 176.600 0.072 0.000 1.046 839 E CA 0.515 56.987 56.400 0.121 0.000 0.870 839 E CB 0.141 29.980 29.700 0.232 0.000 0.818 839 E HN 0.453 nan 8.360 nan 0.000 0.527 840 G N 0.309 109.153 108.800 0.074 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 -0.225 174.643 174.900 -0.053 0.000 0.995 840 G CA -0.453 44.645 45.100 -0.003 0.000 0.651 840 G HN 0.196 nan 8.290 nan 0.000 0.511 841 Y N 1.434 121.764 120.300 0.050 0.000 2.411 841 Y HA 0.664 5.214 4.550 -0.000 0.000 0.333 841 Y C 1.224 177.144 175.900 0.034 0.000 1.186 841 Y CA 0.009 58.142 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 0.069 nan 8.280 nan 0.000 0.546 842 R N 2.058 122.657 120.500 0.165 0.000 2.837 842 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 842 R C -1.181 175.081 176.300 -0.064 0.000 0.993 842 R CA -1.338 54.744 56.100 -0.030 0.000 0.931 842 R CB 1.432 31.776 30.300 0.073 0.000 1.206 842 R HN 0.669 nan 8.270 nan 0.000 0.474 843 L N 3.931 124.865 121.223 -0.481 0.000 2.525 843 L HA 0.095 4.435 4.340 -0.000 0.000 0.278 843 L C -1.601 175.378 176.870 0.181 0.000 1.218 843 L CA -0.947 53.585 54.840 -0.513 0.000 0.878 843 L CB 0.081 41.252 42.059 -1.481 0.000 1.127 843 L HN 0.231 nan 8.230 nan 0.000 0.492 844 P HA 0.200 nan 4.420 nan 0.000 0.276 844 P C -2.660 174.795 177.300 0.257 0.000 1.252 844 P CA -1.902 61.389 63.100 0.319 0.000 0.802 844 P CB -0.019 31.855 31.700 0.291 0.000 1.035 845 P HA 0.192 nan 4.420 nan 0.000 0.267 845 P C -2.396 174.846 177.300 -0.096 0.000 1.205 845 P CA -1.115 61.651 63.100 -0.557 0.000 0.765 845 P CB -1.112 30.089 31.700 -0.832 0.000 0.828 846 P HA 0.090 nan 4.420 nan 0.000 0.269 846 P C 0.490 177.741 177.300 -0.081 0.000 1.217 846 P CA -0.064 62.951 63.100 -0.142 0.000 0.783 846 P CB 0.307 31.824 31.700 -0.305 0.000 0.898 847 M N 2.554 122.124 119.600 -0.051 0.000 2.260 847 M HA -0.076 4.404 4.480 -0.000 0.000 0.348 847 M C -0.040 176.249 176.300 -0.020 0.000 1.342 847 M CA 1.033 56.315 55.300 -0.029 0.000 1.040 847 M CB -0.330 32.258 32.600 -0.020 0.000 1.810 847 M HN 0.430 nan 8.290 nan 0.000 0.453 848 D N 1.761 122.149 120.400 -0.019 0.000 2.911 848 D HA -0.192 4.448 4.640 -0.000 0.000 0.227 848 D C -0.254 176.045 176.300 -0.002 0.000 1.164 848 D CA 0.553 54.549 54.000 -0.006 0.000 0.782 848 D CB -1.941 38.863 40.800 0.007 0.000 1.094 848 D HN 0.701 nan 8.370 nan 0.000 0.425 849 C N 1.396 120.684 119.300 -0.020 0.000 2.629 849 C HA 0.275 4.735 4.460 -0.000 0.000 0.410 849 C C -1.825 173.172 174.990 0.013 0.000 1.339 849 C CA -1.366 57.646 59.018 -0.009 0.000 1.810 849 C CB -0.124 27.602 27.740 -0.024 0.000 2.549 849 C HN 0.051 nan 8.230 nan 0.000 0.589 850 P HA 0.067 nan 4.420 nan 0.000 0.264 850 P C 0.306 177.639 177.300 0.056 0.000 1.183 850 P CA 0.654 63.773 63.100 0.031 0.000 0.763 850 P CB 0.508 32.223 31.700 0.025 0.000 0.807 851 A N 4.629 127.482 122.820 0.055 0.000 1.948 851 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 851 A C 2.146 179.771 177.584 0.068 0.000 1.177 851 A CA 2.320 54.405 52.037 0.079 0.000 0.636 851 A CB -1.577 17.456 19.000 0.056 0.000 0.815 851 A HN 0.556 nan 8.150 nan 0.000 0.449 852 A N -0.533 122.309 122.820 0.036 0.000 1.933 852 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 852 A C 2.157 179.742 177.584 0.001 0.000 1.175 852 A CA 1.531 53.575 52.037 0.012 0.000 0.628 852 A CB -0.500 18.504 19.000 0.006 0.000 0.814 852 A HN 0.493 nan 8.150 nan 0.000 0.444 853 L N -2.615 118.621 121.223 0.022 0.000 2.131 853 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 853 L C 2.546 179.426 176.870 0.017 0.000 1.087 853 L CA 1.162 56.007 54.840 0.008 0.000 0.767 853 L CB -0.533 41.536 42.059 0.016 0.000 0.917 853 L HN 0.513 nan 8.230 nan 0.000 0.441 854 Y N 1.111 121.376 120.300 -0.058 0.000 2.200 854 Y HA -0.296 4.253 4.550 -0.000 0.000 0.290 854 Y C 2.743 178.579 175.900 -0.108 0.000 1.137 854 Y CA 1.755 59.819 58.100 -0.060 0.000 1.163 854 Y CB -0.208 38.256 38.460 0.007 0.000 0.988 854 Y HN 0.145 nan 8.280 nan 0.000 0.518 855 Q N 0.159 119.889 119.800 -0.118 0.000 2.096 855 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 855 Q C 2.179 178.019 176.000 -0.267 0.000 0.982 855 Q CA 1.944 57.628 55.803 -0.199 0.000 0.850 855 Q CB -0.798 27.890 28.738 -0.084 0.000 0.901 855 Q HN 0.526 nan 8.270 nan 0.000 0.422 856 L N -0.398 120.695 121.223 -0.216 0.000 2.042 856 L HA -0.132 4.207 4.340 -0.000 0.000 0.210 856 L C 2.047 178.663 176.870 -0.424 0.000 1.076 856 L CA 1.883 56.583 54.840 -0.234 0.000 0.749 856 L CB -0.500 41.481 42.059 -0.130 0.000 0.893 856 L HN 0.372 nan 8.230 nan 0.000 0.432 857 M N -1.303 117.942 119.600 -0.592 0.000 2.065 857 M HA -0.269 4.211 4.480 -0.000 0.000 0.259 857 M C 2.205 177.662 176.300 -1.404 0.000 1.069 857 M CA 1.966 56.546 55.300 -1.199 0.000 1.110 857 M CB -0.573 31.289 32.600 -1.230 0.000 1.328 857 M HN 0.263 nan 8.290 nan 0.000 0.405 858 L N -0.203 120.483 121.223 -0.896 0.000 2.079 858 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 858 L C 1.971 178.638 176.870 -0.339 0.000 1.081 858 L CA 0.996 55.539 54.840 -0.495 0.000 0.752 858 L CB -0.950 40.873 42.059 -0.393 0.000 0.896 858 L HN 0.312 nan 8.230 nan 0.000 0.433 859 D N -0.405 119.788 120.400 -0.345 0.000 2.117 859 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 859 D C 2.262 178.423 176.300 -0.230 0.000 0.982 859 D CA 1.237 55.102 54.000 -0.224 0.000 0.828 859 D CB -0.382 40.303 40.800 -0.191 0.000 0.967 859 D HN 0.351 nan 8.370 nan 0.000 0.464 860 C N 0.266 119.337 119.300 -0.381 0.000 2.419 860 C HA -0.122 4.338 4.460 -0.000 0.000 0.281 860 C C 1.577 176.411 174.990 -0.259 0.000 1.336 860 C CA -0.017 58.795 59.018 -0.342 0.000 1.770 860 C CB -0.934 26.534 27.740 -0.454 0.000 1.929 860 C HN 0.438 nan 8.230 nan 0.000 0.509 861 W N 1.025 122.061 121.300 -0.440 0.000 3.305 861 W HA 0.309 4.969 4.660 0.000 0.000 0.392 861 W C 0.543 176.978 176.519 -0.140 0.000 1.121 861 W CA -0.814 56.077 57.345 -0.757 0.000 1.909 861 W CB -1.362 27.526 29.460 -0.953 0.000 1.065 861 W HN 0.492 nan 8.180 nan 0.000 0.714 862 Q N 0.943 120.839 119.800 0.161 0.000 2.330 862 Q HA -0.039 4.301 4.340 -0.000 0.000 0.279 862 Q C 1.790 177.966 176.000 0.295 0.000 1.024 862 Q CA 0.408 56.315 55.803 0.173 0.000 0.900 862 Q CB 1.370 30.154 28.738 0.077 0.000 1.221 862 Q HN 0.093 nan 8.270 nan 0.000 0.396 863 K N 2.059 122.594 120.400 0.226 0.000 2.032 863 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 863 K C 0.338 177.009 176.600 0.118 0.000 1.048 863 K CA 1.287 57.683 56.287 0.182 0.000 0.927 863 K CB 0.160 32.724 32.500 0.107 0.000 0.712 863 K HN 0.599 nan 8.250 nan 0.000 0.441 864 D N 0.652 121.106 120.400 0.090 0.000 2.338 864 D HA -0.023 4.616 4.640 -0.000 0.000 0.255 864 D C 0.965 177.306 176.300 0.069 0.000 1.237 864 D CA -0.111 53.925 54.000 0.060 0.000 0.883 864 D CB 0.882 41.706 40.800 0.040 0.000 1.087 864 D HN 0.296 nan 8.370 nan 0.000 0.485 865 R N 3.229 123.765 120.500 0.061 0.000 2.152 865 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 865 R C 0.859 177.179 176.300 0.033 0.000 1.117 865 R CA 1.313 57.449 56.100 0.059 0.000 0.981 865 R CB -0.427 29.892 30.300 0.033 0.000 0.870 865 R HN 0.343 nan 8.270 nan 0.000 0.451 866 N N 0.395 119.109 118.700 0.025 0.000 2.453 866 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 866 N C 0.621 176.134 175.510 0.004 0.000 1.041 866 N CA 0.734 53.791 53.050 0.012 0.000 0.900 866 N CB 0.010 38.505 38.487 0.012 0.000 0.961 866 N HN 0.330 nan 8.380 nan 0.000 0.443 867 N N 0.564 119.271 118.700 0.012 0.000 2.336 867 N HA 0.050 4.790 4.740 -0.000 0.000 0.189 867 N C -0.200 175.302 175.510 -0.014 0.000 1.113 867 N CA 0.227 53.277 53.050 0.001 0.000 0.858 867 N CB 0.387 38.879 38.487 0.009 0.000 0.970 867 N HN 0.214 nan 8.380 nan 0.000 0.471 868 R N 1.546 122.040 120.500 -0.010 0.000 2.539 868 R HA 0.219 4.559 4.340 -0.000 0.000 0.275 868 R C -2.065 174.182 176.300 -0.088 0.000 1.077 868 R CA -1.191 54.882 56.100 -0.045 0.000 1.097 868 R CB 0.044 30.333 30.300 -0.018 0.000 1.018 868 R HN 0.066 nan 8.270 nan 0.000 0.483 869 P HA 0.038 nan 4.420 nan 0.000 0.272 869 P C -0.902 176.273 177.300 -0.208 0.000 1.223 869 P CA -0.143 62.870 63.100 -0.145 0.000 0.784 869 P CB 0.644 32.250 31.700 -0.156 0.000 0.923 870 K N 1.137 121.439 120.400 -0.163 0.000 2.107 870 K HA 0.187 4.507 4.320 -0.000 0.000 0.251 870 K C 1.277 177.750 176.600 -0.210 0.000 1.012 870 K CA -0.438 55.745 56.287 -0.173 0.000 0.920 870 K CB -0.199 32.266 32.500 -0.058 0.000 1.033 870 K HN 0.321 nan 8.250 nan 0.000 0.478 871 F N 0.989 120.882 119.950 -0.094 0.000 2.161 871 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 871 F C 2.382 178.109 175.800 -0.123 0.000 1.089 871 F CA 1.481 59.391 58.000 -0.151 0.000 1.282 871 F CB -0.165 38.747 39.000 -0.147 0.000 1.010 871 F HN 0.724 nan 8.300 nan 0.000 0.485 872 E N 0.003 120.258 120.200 0.092 0.000 2.110 872 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 872 E C 2.057 178.661 176.600 0.006 0.000 0.988 872 E CA 1.361 57.788 56.400 0.046 0.000 0.804 872 E CB -0.068 29.656 29.700 0.041 0.000 0.745 872 E HN 0.526 nan 8.360 nan 0.000 0.458 873 Q N 0.034 119.820 119.800 -0.023 0.000 2.119 873 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 873 Q C 2.312 178.279 176.000 -0.056 0.000 0.972 873 Q CA 1.296 57.074 55.803 -0.042 0.000 0.847 873 Q CB -0.021 28.682 28.738 -0.059 0.000 0.903 873 Q HN 0.404 nan 8.270 nan 0.000 0.433 874 I N 0.016 120.534 120.570 -0.087 0.000 2.179 874 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 874 I C 2.182 178.267 176.117 -0.055 0.000 1.088 874 I CA 0.863 62.101 61.300 -0.104 0.000 1.357 874 I CB -0.309 37.556 38.000 -0.224 0.000 1.051 874 I HN 0.039 nan 8.210 nan 0.000 0.409 875 V N -0.021 119.874 119.914 -0.032 0.000 2.287 875 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 875 V C 2.617 178.709 176.094 -0.003 0.000 1.053 875 V CA 2.295 64.590 62.300 -0.008 0.000 1.027 875 V CB -0.693 31.135 31.823 0.009 0.000 0.646 875 V HN 0.470 nan 8.190 nan 0.000 0.447 876 S N -0.462 115.234 115.700 -0.006 0.000 2.368 876 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 876 S C 1.926 176.521 174.600 -0.008 0.000 1.030 876 S CA 1.797 59.994 58.200 -0.005 0.000 0.999 876 S CB -0.389 62.807 63.200 -0.007 0.000 0.844 876 S HN 0.506 nan 8.310 nan 0.000 0.459 877 I N 1.135 121.695 120.570 -0.016 0.000 2.163 877 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 877 I C 2.183 178.298 176.117 -0.004 0.000 1.085 877 I CA 1.215 62.506 61.300 -0.015 0.000 1.347 877 I CB -0.294 37.689 38.000 -0.027 0.000 1.044 877 I HN 0.318 nan 8.210 nan 0.000 0.408 878 L N -0.135 121.090 121.223 0.003 0.000 2.109 878 L HA -0.193 4.146 4.340 -0.000 0.000 0.207 878 L C 2.114 178.990 176.870 0.010 0.000 1.086 878 L CA 1.018 55.867 54.840 0.015 0.000 0.760 878 L CB -0.685 41.393 42.059 0.033 0.000 0.910 878 L HN 0.224 nan 8.230 nan 0.000 0.437 879 D N 0.458 120.862 120.400 0.006 0.000 2.123 879 D HA -0.180 4.459 4.640 -0.000 0.000 0.196 879 D C 2.191 178.493 176.300 0.003 0.000 0.992 879 D CA 1.229 55.232 54.000 0.004 0.000 0.833 879 D CB 0.002 40.804 40.800 0.003 0.000 0.954 879 D HN 0.225 nan 8.370 nan 0.000 0.455 880 K N -0.007 120.394 120.400 0.001 0.000 2.057 880 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 880 K C 2.272 178.874 176.600 0.002 0.000 1.049 880 K CA 0.505 56.792 56.287 0.000 0.000 0.931 880 K CB -0.071 32.428 32.500 -0.002 0.000 0.714 880 K HN 0.129 nan 8.250 nan 0.000 0.440 881 L N 0.622 121.847 121.223 0.003 0.000 2.083 881 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 881 L C 2.243 179.117 176.870 0.006 0.000 1.083 881 L CA 1.068 55.912 54.840 0.005 0.000 0.752 881 L CB -0.366 41.697 42.059 0.007 0.000 0.899 881 L HN 0.178 nan 8.230 nan 0.000 0.433 882 I N -0.365 120.209 120.570 0.006 0.000 2.226 882 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 882 I C 2.808 178.928 176.117 0.005 0.000 1.100 882 I CA 1.206 62.510 61.300 0.006 0.000 1.374 882 I CB -0.266 37.737 38.000 0.004 0.000 1.057 882 I HN 0.234 nan 8.210 nan 0.000 0.413 883 R N 1.061 121.563 120.500 0.004 0.000 2.148 883 R HA -0.114 4.226 4.340 -0.000 0.000 0.223 883 R C 0.771 177.073 176.300 0.004 0.000 1.088 883 R CA 1.201 57.302 56.100 0.003 0.000 0.985 883 R CB 0.064 30.365 30.300 0.002 0.000 0.880 883 R HN 0.190 nan 8.270 nan 0.000 0.451 884 N N 0.335 119.037 118.700 0.004 0.000 2.844 884 N HA 0.186 4.926 4.740 -0.000 0.000 0.268 884 N C -2.179 173.334 175.510 0.006 0.000 1.574 884 N CA -2.233 50.820 53.050 0.005 0.000 0.838 884 N CB 1.596 40.085 38.487 0.004 0.000 1.177 884 N HN -0.013 nan 8.380 nan 0.000 0.495 885 P HA -0.034 nan 4.420 nan 0.000 0.220 885 P C 1.389 178.696 177.300 0.011 0.000 1.148 885 P CA 0.782 63.888 63.100 0.010 0.000 0.803 885 P CB 0.103 31.810 31.700 0.011 0.000 0.782 886 G N 0.277 109.083 108.800 0.009 0.000 2.450 886 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 886 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 886 G C 1.728 176.634 174.900 0.009 0.000 1.130 886 G CA 0.801 45.907 45.100 0.009 0.000 0.760 886 G HN 0.227 nan 8.290 nan 0.000 0.557 887 S N 0.334 116.039 115.700 0.008 0.000 2.400 887 S HA -0.034 4.436 4.470 -0.000 0.000 0.232 887 S C 2.129 176.736 174.600 0.011 0.000 1.025 887 S CA 0.729 58.934 58.200 0.009 0.000 0.993 887 S CB -0.184 63.020 63.200 0.007 0.000 0.808 887 S HN 0.365 nan 8.310 nan 0.000 0.478 888 L N 0.761 121.992 121.223 0.012 0.000 2.465 888 L HA 0.016 4.356 4.340 -0.000 0.000 0.224 888 L C 2.022 178.902 176.870 0.016 0.000 1.145 888 L CA 0.775 55.624 54.840 0.015 0.000 0.834 888 L CB -0.334 41.735 42.059 0.017 0.000 0.944 888 L HN 0.208 nan 8.230 nan 0.000 0.451 889 K N 0.427 120.836 120.400 0.014 0.000 2.365 889 K HA 0.062 4.382 4.320 -0.000 0.000 0.199 889 K C 0.596 177.204 176.600 0.013 0.000 1.045 889 K CA 0.479 56.774 56.287 0.013 0.000 0.962 889 K CB 0.081 32.588 32.500 0.011 0.000 0.759 889 K HN 0.265 nan 8.250 nan 0.000 0.469 890 I N 3.140 123.719 120.570 0.014 0.000 2.421 890 I HA 0.002 4.172 4.170 -0.000 0.000 0.291 890 I C -0.105 176.023 176.117 0.019 0.000 1.089 890 I CA -0.206 61.103 61.300 0.015 0.000 1.354 890 I CB 0.256 38.265 38.000 0.016 0.000 1.413 890 I HN -0.059 nan 8.210 nan 0.000 0.513 891 I N 5.686 126.266 120.570 0.016 0.000 2.488 891 I HA 0.263 4.432 4.170 -0.000 0.000 0.299 891 I C 1.007 177.133 176.117 0.015 0.000 0.984 891 I CA -0.353 60.955 61.300 0.014 0.000 1.250 891 I CB 1.264 39.267 38.000 0.006 0.000 1.389 891 I HN 0.476 nan 8.210 nan 0.000 0.488 899 S N 0.030 115.506 115.700 -0.373 0.000 2.588 899 S HA 0.212 4.682 4.470 -0.000 0.000 0.245 899 S C 0.063 174.164 174.600 -0.832 0.000 1.021 899 S CA -0.512 57.005 58.200 -1.139 0.000 1.006 899 S CB -0.401 62.102 63.200 -1.161 0.000 0.830 899 S HN 0.458 nan 8.310 nan 0.000 0.468 900 N N 1.450 120.011 118.700 -0.231 0.000 2.284 900 N HA 0.407 5.147 4.740 -0.000 0.000 0.300 900 N C -1.087 174.547 175.510 0.206 0.000 1.047 900 N CA -0.433 52.610 53.050 -0.012 0.000 0.821 900 N CB 1.277 39.757 38.487 -0.011 0.000 1.337 900 N HN 0.133 nan 8.380 nan 0.000 0.482 901 L N 2.426 123.791 121.223 0.236 0.000 2.395 901 L HA 0.411 4.751 4.340 -0.000 0.000 0.269 901 L C 0.112 177.207 176.870 0.375 0.000 1.133 901 L CA -0.596 54.426 54.840 0.304 0.000 0.812 901 L CB 0.925 43.148 42.059 0.272 0.000 1.125 901 L HN 0.379 nan 8.230 nan 0.000 0.452 902 L N 3.138 124.568 121.223 0.346 0.000 2.307 902 L HA 0.343 4.683 4.340 -0.000 0.000 0.284 902 L C -0.373 176.575 176.870 0.131 0.000 1.023 902 L CA -0.884 54.115 54.840 0.265 0.000 0.810 902 L CB 1.890 44.088 42.059 0.231 0.000 1.231 902 L HN 0.369 nan 8.230 nan 0.000 0.423 903 L N 4.033 125.182 121.223 -0.123 0.000 2.361 903 L HA 0.290 4.630 4.340 -0.000 0.000 0.278 903 L C -0.310 176.457 176.870 -0.171 0.000 1.113 903 L CA 0.682 55.227 54.840 -0.491 0.000 0.849 903 L CB 0.113 41.771 42.059 -0.669 0.000 1.155 903 L HN 0.507 nan 8.230 nan 0.000 0.452 904 D N 0.000 120.325 120.400 -0.125 0.000 6.856 904 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 904 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 904 D CB 0.000 40.814 40.800 0.023 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683