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 2qoq_1_A DATA FIRST_RESID 595 DATA SEQUENCE TYVDPHXXED PTQTVHEFAK ELDATNISID KVVGAGEFGE VCSGRLKLPS DATA SEQUENCE KKEISVAIKT LKVGYTEKQR RDFLGEASIM GQFDHPNIIR LEGVVTKSKP DATA SEQUENCE VMIVTEXMEN GSLDSFLRKH DAQFTVIQLV GMLRGIASGM KYLSDMGYVH DATA SEQUENCE RDLAARNILI NSNLVCKVSD FGXXXXXXXX XXXXXXXXXX KIPIRWTSPE DATA SEQUENCE AIAYRKFTSA SDVWSYGIVL WEVMSYGERP YWEMSNQDVI KAVDEGYRLP DATA SEQUENCE PPMDCPAALY QLMLDCWQKD RNNRPKFEQI VSILDKLIRN PGSLKIITXX DATA SEQUENCE XXXXXNLLLD QS 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 0.000 174.728 174.700 0.047 0.000 1.109 595 T CA 0.000 62.131 62.100 0.051 0.000 1.349 595 T CB 0.000 68.892 68.868 0.041 0.000 0.612 596 Y N 4.062 124.342 120.300 -0.032 0.000 2.397 596 Y HA 0.504 5.054 4.550 -0.000 0.000 0.335 596 Y C 0.016 175.869 175.900 -0.079 0.000 1.213 596 Y CA -0.254 57.793 58.100 -0.089 0.000 1.391 596 Y CB 0.639 39.149 38.460 0.083 0.000 1.293 596 Y HN 0.532 nan 8.280 nan 0.000 0.557 597 V N 3.838 123.195 119.914 -0.928 0.000 2.444 597 V HA 0.312 4.432 4.120 -0.000 0.000 0.294 597 V C -0.567 174.877 176.094 -1.082 0.000 1.022 597 V CA -1.144 60.725 62.300 -0.717 0.000 0.850 597 V CB 1.553 33.198 31.823 -0.298 0.000 0.992 597 V HN 0.851 nan 8.190 nan 0.000 0.426 598 D N 5.915 125.918 120.400 -0.662 0.000 2.371 598 D HA 0.234 4.874 4.640 -0.000 0.000 0.256 598 D C -1.377 174.802 176.300 -0.201 0.000 1.193 598 D CA -1.157 52.641 54.000 -0.337 0.000 0.881 598 D CB 2.185 42.935 40.800 -0.083 0.000 1.143 598 D HN 0.416 nan 8.370 nan 0.000 0.473 599 P HA -0.155 nan 4.420 nan 0.000 0.218 599 P C -0.140 177.207 177.300 0.078 0.000 1.150 599 P CA 1.523 64.626 63.100 0.005 0.000 0.841 599 P CB 0.076 31.812 31.700 0.060 0.000 0.784 604 D N 1.297 121.707 120.400 0.018 0.000 2.382 604 D HA 0.045 4.685 4.640 -0.000 0.000 0.240 604 D C -0.861 175.444 176.300 0.009 0.000 1.146 604 D CA -0.986 53.019 54.000 0.009 0.000 0.897 604 D CB 0.952 41.754 40.800 0.004 0.000 1.197 604 D HN 0.146 nan 8.370 nan 0.000 0.432 605 P HA -0.206 nan 4.420 nan 0.000 0.216 605 P C 0.692 178.000 177.300 0.014 0.000 1.157 605 P CA 1.768 64.874 63.100 0.010 0.000 0.880 605 P CB 0.255 31.960 31.700 0.008 0.000 0.791 606 T N -3.052 111.512 114.554 0.016 0.000 3.560 606 T HA 0.098 4.448 4.350 -0.000 0.000 0.217 606 T C -0.161 174.541 174.700 0.004 0.000 0.934 606 T CA -0.263 61.847 62.100 0.016 0.000 1.074 606 T CB -0.116 68.769 68.868 0.028 0.000 1.156 606 T HN -0.001 nan 8.240 nan 0.000 0.342 607 Q N 1.775 121.582 119.800 0.011 0.000 2.331 607 Q HA 0.491 4.831 4.340 -0.000 0.000 0.257 607 Q C 0.519 176.508 176.000 -0.018 0.000 0.957 607 Q CA 0.025 55.814 55.803 -0.023 0.000 0.923 607 Q CB 1.598 30.324 28.738 -0.021 0.000 1.212 607 Q HN 0.299 nan 8.270 nan 0.000 0.443 608 T N 1.450 115.988 114.554 -0.027 0.000 3.100 608 T HA 0.030 4.380 4.350 -0.000 0.000 0.253 608 T C 1.189 175.879 174.700 -0.016 0.000 1.118 608 T CA 0.396 62.487 62.100 -0.014 0.000 1.058 608 T CB 0.233 69.115 68.868 0.023 0.000 0.953 608 T HN 0.408 nan 8.240 nan 0.000 0.515 609 V N 0.359 120.223 119.914 -0.082 0.000 2.453 609 V HA -0.081 4.039 4.120 -0.000 0.000 0.247 609 V C 2.046 178.060 176.094 -0.134 0.000 1.048 609 V CA 1.718 63.941 62.300 -0.127 0.000 1.049 609 V CB -0.786 30.886 31.823 -0.252 0.000 0.672 609 V HN 0.620 nan 8.190 nan 0.000 0.457 610 H N -0.303 118.726 119.070 -0.068 0.000 2.521 610 H HA -0.088 4.468 4.556 -0.000 0.000 0.286 610 H C 2.358 177.586 175.328 -0.166 0.000 1.034 610 H CA 1.076 57.069 56.048 -0.093 0.000 1.278 610 H CB 0.249 29.964 29.762 -0.077 0.000 1.386 610 H HN 0.513 nan 8.280 nan 0.000 0.567 611 E N 0.281 120.385 120.200 -0.161 0.000 2.106 611 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 611 E C 0.207 176.389 176.600 -0.697 0.000 0.984 611 E CA 0.994 57.098 56.400 -0.494 0.000 0.806 611 E CB 0.208 29.470 29.700 -0.731 0.000 0.750 611 E HN 0.431 nan 8.360 nan 0.000 0.458 612 F N -0.816 119.084 119.950 -0.084 0.000 2.729 612 F HA 0.432 4.959 4.527 -0.000 0.000 0.315 612 F C -0.044 175.692 175.800 -0.106 0.000 1.102 612 F CA -0.243 57.686 58.000 -0.117 0.000 1.204 612 F CB 1.379 40.269 39.000 -0.183 0.000 1.052 612 F HN -0.076 nan 8.300 nan 0.000 0.551 613 A N 0.877 123.723 122.820 0.043 0.000 2.398 613 A HA 0.533 4.853 4.320 -0.000 0.000 0.301 613 A C -0.578 177.042 177.584 0.061 0.000 1.041 613 A CA -0.849 51.197 52.037 0.016 0.000 0.711 613 A CB 1.096 20.066 19.000 -0.050 0.000 1.240 613 A HN 0.100 nan 8.150 nan 0.000 0.420 614 K N 1.745 122.172 120.400 0.044 0.000 2.368 614 K HA 0.214 4.534 4.320 -0.000 0.000 0.282 614 K C -0.153 176.501 176.600 0.090 0.000 1.035 614 K CA -0.038 56.283 56.287 0.056 0.000 0.973 614 K CB 0.541 33.055 32.500 0.023 0.000 0.957 614 K HN 0.653 nan 8.250 nan 0.000 0.474 615 E N 4.608 124.879 120.200 0.118 0.000 2.217 615 E HA 0.119 4.469 4.350 -0.000 0.000 0.279 615 E C -0.997 175.633 176.600 0.050 0.000 1.068 615 E CA -0.130 56.343 56.400 0.122 0.000 0.882 615 E CB 0.362 30.113 29.700 0.085 0.000 1.039 615 E HN 0.463 nan 8.360 nan 0.000 0.418 616 L N 3.308 124.559 121.223 0.046 0.000 2.357 616 L HA 0.325 4.665 4.340 -0.000 0.000 0.273 616 L C 0.329 177.214 176.870 0.025 0.000 1.080 616 L CA -0.886 53.971 54.840 0.027 0.000 0.803 616 L CB 0.999 43.072 42.059 0.024 0.000 1.174 616 L HN 0.536 nan 8.230 nan 0.000 0.443 617 D N 1.322 121.732 120.400 0.016 0.000 2.317 617 D HA 0.205 4.845 4.640 -0.000 0.000 0.252 617 D C 0.688 176.998 176.300 0.017 0.000 1.174 617 D CA -0.142 53.866 54.000 0.014 0.000 0.866 617 D CB 2.001 42.806 40.800 0.008 0.000 1.127 617 D HN 0.597 nan 8.370 nan 0.000 0.467 618 A N 3.080 125.912 122.820 0.020 0.000 2.125 618 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 618 A C 2.011 179.606 177.584 0.018 0.000 1.156 618 A CA 1.894 53.944 52.037 0.022 0.000 0.671 618 A CB -0.772 18.243 19.000 0.025 0.000 0.794 618 A HN 0.712 nan 8.150 nan 0.000 0.459 619 T N -2.292 112.270 114.554 0.014 0.000 2.929 619 T HA -0.137 4.213 4.350 -0.000 0.000 0.271 619 T C 1.204 175.911 174.700 0.012 0.000 1.085 619 T CA 1.720 63.827 62.100 0.012 0.000 1.125 619 T CB -0.709 68.165 68.868 0.009 0.000 0.874 619 T HN 0.623 nan 8.240 nan 0.000 0.494 620 N N 0.148 118.855 118.700 0.012 0.000 2.398 620 N HA 0.326 5.066 4.740 -0.000 0.000 0.188 620 N C -0.335 175.183 175.510 0.014 0.000 1.122 620 N CA -0.022 53.035 53.050 0.011 0.000 0.866 620 N CB 0.130 38.623 38.487 0.010 0.000 0.970 620 N HN 0.464 nan 8.380 nan 0.000 0.462 621 I N 0.755 121.335 120.570 0.016 0.000 2.378 621 I HA 0.223 4.392 4.170 -0.000 0.000 0.291 621 I C -0.351 175.777 176.117 0.019 0.000 0.992 621 I CA -0.684 60.628 61.300 0.019 0.000 1.154 621 I CB 1.554 39.569 38.000 0.024 0.000 1.315 621 I HN -0.043 nan 8.210 nan 0.000 0.448 622 S N 6.565 122.276 115.700 0.019 0.000 2.513 622 S HA 0.717 5.187 4.470 -0.000 0.000 0.299 622 S C -0.678 173.935 174.600 0.022 0.000 1.087 622 S CA -0.818 57.394 58.200 0.019 0.000 1.012 622 S CB 1.840 65.050 63.200 0.016 0.000 1.044 622 S HN 0.429 nan 8.310 nan 0.000 0.485 623 I N 2.447 123.030 120.570 0.023 0.000 2.359 623 I HA 0.326 4.496 4.170 -0.000 0.000 0.294 623 I C 0.011 176.142 176.117 0.024 0.000 0.987 623 I CA -0.591 60.724 61.300 0.026 0.000 1.225 623 I CB 1.565 39.582 38.000 0.028 0.000 1.366 623 I HN 0.704 nan 8.210 nan 0.000 0.466 624 D N 4.321 124.735 120.400 0.025 0.000 2.628 624 D HA 0.128 4.768 4.640 -0.000 0.000 0.258 624 D C 0.107 176.422 176.300 0.025 0.000 1.165 624 D CA 0.933 54.947 54.000 0.023 0.000 0.991 624 D CB 0.373 41.187 40.800 0.023 0.000 1.104 624 D HN 0.514 nan 8.370 nan 0.000 0.438 625 K N -0.391 120.025 120.400 0.028 0.000 2.536 625 K HA 0.542 4.862 4.320 -0.000 0.000 0.269 625 K C -1.069 175.551 176.600 0.032 0.000 0.965 625 K CA -0.838 55.466 56.287 0.029 0.000 0.860 625 K CB 2.210 34.727 32.500 0.028 0.000 1.423 625 K HN -0.227 nan 8.250 nan 0.000 0.438 626 V N 2.181 122.114 119.914 0.032 0.000 2.572 626 V HA 0.035 4.155 4.120 -0.000 0.000 0.291 626 V C 0.958 177.074 176.094 0.037 0.000 1.039 626 V CA -0.048 62.274 62.300 0.035 0.000 1.055 626 V CB 1.014 32.856 31.823 0.033 0.000 0.969 626 V HN 0.732 nan 8.190 nan 0.000 0.482 627 V N 1.562 121.501 119.914 0.041 0.000 3.502 627 V HA 0.798 4.918 4.120 -0.000 0.000 0.288 627 V C 0.543 176.664 176.094 0.045 0.000 1.461 627 V CA 0.734 63.060 62.300 0.043 0.000 1.029 627 V CB 0.145 31.994 31.823 0.043 0.000 0.843 627 V HN 1.017 nan 8.190 nan 0.000 0.438 628 G N -0.640 108.188 108.800 0.046 0.000 2.441 628 G HA2 0.751 4.711 3.960 -0.000 0.000 0.294 628 G HA3 0.751 4.711 3.960 -0.000 0.000 0.294 628 G C -1.621 173.306 174.900 0.046 0.000 1.393 628 G CA -0.134 44.994 45.100 0.046 0.000 0.796 628 G HN 1.098 nan 8.290 nan 0.000 0.494 629 A N -1.075 121.770 122.820 0.043 0.000 2.393 629 A HA 0.966 5.286 4.320 -0.000 0.000 0.306 629 A C 0.177 177.785 177.584 0.040 0.000 1.050 629 A CA 0.206 52.266 52.037 0.039 0.000 0.724 629 A CB 1.712 20.727 19.000 0.024 0.000 1.248 629 A HN 2.037 nan 8.150 nan 0.000 0.424 630 G N -0.512 108.318 108.800 0.051 0.000 2.788 630 G HA2 0.492 4.452 3.960 -0.000 0.000 0.293 630 G HA3 0.492 4.452 3.960 -0.000 0.000 0.293 630 G C 0.439 175.323 174.900 -0.026 0.000 1.305 630 G CA 0.125 45.256 45.100 0.052 0.000 1.005 630 G HN 0.822 nan 8.290 nan 0.000 0.496 631 E N -1.016 119.109 120.200 -0.125 0.000 2.118 631 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 631 E C 1.126 177.425 176.600 -0.500 0.000 0.992 631 E CA 1.475 57.627 56.400 -0.412 0.000 0.804 631 E CB -0.116 29.147 29.700 -0.729 0.000 0.741 631 E HN 0.415 nan 8.360 nan 0.000 0.458 632 F N -1.060 118.910 119.950 0.033 0.000 2.678 632 F HA 0.401 4.928 4.527 -0.000 0.000 0.305 632 F C 0.923 176.637 175.800 -0.144 0.000 1.090 632 F CA 0.415 58.375 58.000 -0.067 0.000 1.272 632 F CB 1.563 40.496 39.000 -0.111 0.000 1.060 632 F HN 0.134 nan 8.300 nan 0.000 0.576 633 G N -0.256 108.580 108.800 0.060 0.000 2.350 633 G HA2 0.107 4.067 3.960 -0.000 0.000 0.276 633 G HA3 0.107 4.067 3.960 -0.000 0.000 0.276 633 G C -1.367 173.564 174.900 0.052 0.000 1.313 633 G CA -1.090 44.022 45.100 0.021 0.000 0.903 633 G HN -0.029 nan 8.290 nan 0.000 0.490 634 E N -1.129 119.097 120.200 0.045 0.000 2.349 634 E HA 0.515 4.865 4.350 -0.000 0.000 0.262 634 E C -0.485 176.165 176.600 0.083 0.000 1.088 634 E CA -0.510 55.923 56.400 0.056 0.000 0.899 634 E CB 2.005 31.730 29.700 0.042 0.000 1.044 634 E HN 0.332 nan 8.360 nan 0.000 0.420 635 V N 1.846 121.807 119.914 0.078 0.000 2.495 635 V HA 0.336 4.455 4.120 -0.000 0.000 0.298 635 V C 0.019 176.150 176.094 0.063 0.000 1.031 635 V CA -0.788 61.562 62.300 0.083 0.000 0.871 635 V CB 0.776 32.649 31.823 0.083 0.000 0.988 635 V HN 0.921 nan 8.190 nan 0.000 0.432 636 C N 2.025 121.361 119.300 0.060 0.000 3.044 636 C HA 0.983 5.443 4.460 -0.000 0.000 0.315 636 C C 0.311 175.328 174.990 0.045 0.000 1.320 636 C CA -0.736 58.311 59.018 0.048 0.000 1.582 636 C CB 1.407 29.173 27.740 0.044 0.000 2.039 636 C HN 0.895 nan 8.230 nan 0.000 0.466 637 S N 0.221 115.944 115.700 0.038 0.000 2.638 637 S HA 0.991 5.461 4.470 -0.000 0.000 0.298 637 S C -0.098 174.520 174.600 0.030 0.000 1.111 637 S CA 0.291 58.511 58.200 0.033 0.000 1.027 637 S CB 1.388 64.606 63.200 0.031 0.000 1.064 637 S HN 2.302 nan 8.310 nan 0.000 0.525 638 G N 0.756 109.572 108.800 0.027 0.000 2.435 638 G HA2 0.553 4.513 3.960 -0.000 0.000 0.296 638 G HA3 0.553 4.513 3.960 -0.000 0.000 0.296 638 G C -1.870 173.042 174.900 0.020 0.000 1.240 638 G CA -0.941 44.173 45.100 0.024 0.000 0.872 638 G HN 0.677 nan 8.290 nan 0.000 0.480 639 R N -0.721 119.791 120.500 0.019 0.000 2.673 639 R HA 0.627 4.967 4.340 -0.000 0.000 0.281 639 R C -1.832 174.477 176.300 0.015 0.000 0.991 639 R CA -0.743 55.367 56.100 0.015 0.000 0.896 639 R CB 2.310 32.618 30.300 0.013 0.000 1.201 639 R HN 0.491 nan 8.270 nan 0.000 0.457 640 L N 1.808 123.038 121.223 0.013 0.000 2.356 640 L HA 0.450 4.789 4.340 -0.000 0.000 0.277 640 L C -0.627 176.248 176.870 0.009 0.000 0.996 640 L CA -0.352 54.495 54.840 0.012 0.000 0.822 640 L CB 1.530 43.596 42.059 0.011 0.000 1.256 640 L HN 0.448 nan 8.230 nan 0.000 0.413 641 K N 5.044 125.449 120.400 0.008 0.000 2.248 641 K HA 0.509 4.829 4.320 -0.000 0.000 0.281 641 K C -0.824 175.778 176.600 0.004 0.000 1.054 641 K CA -0.466 55.824 56.287 0.006 0.000 0.903 641 K CB 0.565 33.069 32.500 0.006 0.000 1.077 641 K HN 0.691 nan 8.250 nan 0.000 0.474 642 L N 5.742 126.966 121.223 0.003 0.000 2.468 642 L HA 0.239 4.579 4.340 -0.000 0.000 0.254 642 L C -1.473 175.397 176.870 -0.000 0.000 1.171 642 L CA -2.017 52.824 54.840 0.001 0.000 0.809 642 L CB 0.490 42.549 42.059 -0.000 0.000 1.155 642 L HN 0.573 nan 8.230 nan 0.000 0.473 643 P HA -0.145 nan 4.420 nan 0.000 0.218 643 P C 1.356 178.654 177.300 -0.003 0.000 1.148 643 P CA 1.093 64.191 63.100 -0.003 0.000 0.822 643 P CB 0.130 31.827 31.700 -0.005 0.000 0.784 644 S N -1.558 114.140 115.700 -0.004 0.000 2.603 644 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 644 S C 0.917 175.515 174.600 -0.003 0.000 0.972 644 S CA 0.499 58.696 58.200 -0.004 0.000 0.935 644 S CB -0.726 62.471 63.200 -0.004 0.000 0.769 644 S HN -0.024 nan 8.310 nan 0.000 0.536 645 K N -0.720 119.679 120.400 -0.001 0.000 3.583 645 K HA -0.164 4.156 4.320 -0.000 0.000 0.287 645 K C 0.110 176.710 176.600 0.000 0.000 1.269 645 K CA 1.413 57.700 56.287 -0.000 0.000 0.998 645 K CB -2.014 30.486 32.500 -0.001 0.000 1.284 645 K HN 0.686 nan 8.250 nan 0.000 0.472 646 K N 2.132 122.532 120.400 -0.001 0.000 2.436 646 K HA 0.067 4.387 4.320 -0.000 0.000 0.275 646 K C -0.440 176.160 176.600 0.001 0.000 0.999 646 K CA 0.555 56.842 56.287 -0.000 0.000 0.980 646 K CB 0.392 32.891 32.500 -0.002 0.000 0.919 646 K HN 0.090 nan 8.250 nan 0.000 0.484 647 E N 4.141 124.343 120.200 0.002 0.000 2.171 647 E HA 0.321 4.671 4.350 -0.000 0.000 0.271 647 E C -0.599 176.003 176.600 0.004 0.000 0.916 647 E CA -0.650 55.752 56.400 0.004 0.000 0.774 647 E CB 1.275 30.978 29.700 0.005 0.000 1.128 647 E HN 0.503 nan 8.360 nan 0.000 0.403 648 I N -1.630 118.943 120.570 0.005 0.000 2.892 648 I HA 0.566 4.736 4.170 -0.000 0.000 0.306 648 I C -0.237 175.884 176.117 0.007 0.000 1.078 648 I CA -1.016 60.287 61.300 0.004 0.000 1.032 648 I CB 2.180 40.181 38.000 0.002 0.000 1.229 648 I HN 0.170 nan 8.210 nan 0.000 0.435 649 S N 2.616 118.320 115.700 0.007 0.000 2.565 649 S HA 0.611 5.081 4.470 -0.000 0.000 0.276 649 S C -0.128 174.479 174.600 0.011 0.000 1.326 649 S CA -0.560 57.646 58.200 0.010 0.000 1.045 649 S CB 1.271 64.477 63.200 0.009 0.000 0.918 649 S HN 0.629 nan 8.310 nan 0.000 0.505 650 V N -0.472 119.452 119.914 0.016 0.000 3.114 650 V HA 0.991 5.111 4.120 -0.000 0.000 0.308 650 V C -0.432 175.677 176.094 0.024 0.000 1.168 650 V CA -1.407 60.904 62.300 0.018 0.000 1.015 650 V CB 1.425 33.260 31.823 0.019 0.000 1.050 650 V HN 0.899 nan 8.190 nan 0.000 0.433 651 A N 2.621 125.458 122.820 0.028 0.000 2.306 651 A HA 0.932 5.252 4.320 -0.000 0.000 0.314 651 A C -0.617 176.994 177.584 0.044 0.000 1.164 651 A CA -0.641 51.419 52.037 0.037 0.000 0.822 651 A CB 0.574 19.598 19.000 0.040 0.000 1.130 651 A HN 0.932 nan 8.150 nan 0.000 0.496 652 I N 1.898 122.500 120.570 0.055 0.000 2.466 652 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 652 I C -0.216 175.960 176.117 0.098 0.000 1.026 652 I CA -0.262 61.078 61.300 0.067 0.000 1.078 652 I CB 2.126 40.161 38.000 0.058 0.000 1.249 652 I HN 0.547 nan 8.210 nan 0.000 0.429 653 K N 4.510 124.994 120.400 0.141 0.000 2.244 653 K HA 0.589 4.909 4.320 -0.000 0.000 0.260 653 K C -0.460 176.326 176.600 0.310 0.000 0.951 653 K CA -0.665 55.761 56.287 0.232 0.000 0.826 653 K CB 2.267 34.945 32.500 0.297 0.000 1.108 653 K HN 0.694 nan 8.250 nan 0.000 0.433 654 T N -0.230 114.432 114.554 0.180 0.000 2.888 654 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 654 T C -0.428 174.123 174.700 -0.247 0.000 1.017 654 T CA -0.993 61.131 62.100 0.039 0.000 1.022 654 T CB 1.153 70.032 68.868 0.018 0.000 1.013 654 T HN 0.308 nan 8.240 nan 0.000 0.465 655 L N 3.191 124.114 121.223 -0.499 0.000 2.276 655 L HA 0.422 4.761 4.340 -0.000 0.000 0.286 655 L C 0.556 177.281 176.870 -0.241 0.000 1.061 655 L CA -0.529 53.875 54.840 -0.726 0.000 0.807 655 L CB 0.512 41.973 42.059 -0.997 0.000 1.177 655 L HN 0.878 nan 8.230 nan 0.000 0.429 656 K N 3.937 124.270 120.400 -0.111 0.000 2.440 656 K HA 0.219 4.539 4.320 -0.000 0.000 0.270 656 K C -0.597 176.071 176.600 0.115 0.000 0.980 656 K CA -0.722 55.574 56.287 0.014 0.000 0.953 656 K CB 0.237 32.756 32.500 0.032 0.000 0.925 656 K HN 0.398 nan 8.250 nan 0.000 0.497 657 V N 2.048 122.012 119.914 0.083 0.000 2.740 657 V HA 0.180 4.300 4.120 -0.000 0.000 0.303 657 V C 1.424 177.543 176.094 0.042 0.000 1.054 657 V CA 1.114 63.465 62.300 0.085 0.000 1.106 657 V CB 0.275 32.121 31.823 0.038 0.000 0.957 657 V HN 1.106 nan 8.190 nan 0.000 0.486 658 G N 3.474 112.243 108.800 -0.051 0.000 2.147 658 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 658 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 658 G C -0.086 174.735 174.900 -0.131 0.000 1.005 658 G CA 0.235 45.252 45.100 -0.138 0.000 0.713 658 G HN 1.337 nan 8.290 nan 0.000 0.515 659 Y N 0.847 121.139 120.300 -0.014 0.000 2.683 659 Y HA 0.484 5.034 4.550 -0.000 0.000 0.340 659 Y C 1.058 176.962 175.900 0.008 0.000 1.245 659 Y CA -0.504 57.594 58.100 -0.003 0.000 1.485 659 Y CB -0.055 38.386 38.460 -0.030 0.000 1.328 659 Y HN 0.519 nan 8.280 nan 0.000 0.603 660 T N -0.737 113.921 114.554 0.173 0.000 2.882 660 T HA 0.131 4.481 4.350 -0.000 0.000 0.287 660 T C 0.734 175.574 174.700 0.232 0.000 1.014 660 T CA -0.294 61.879 62.100 0.121 0.000 1.049 660 T CB 1.438 70.365 68.868 0.099 0.000 1.001 660 T HN 0.841 nan 8.240 nan 0.000 0.525 661 E N 0.606 120.896 120.200 0.151 0.000 2.204 661 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 661 E C 2.030 178.701 176.600 0.117 0.000 0.990 661 E CA 1.290 57.785 56.400 0.159 0.000 0.821 661 E CB -0.198 29.558 29.700 0.094 0.000 0.750 661 E HN 0.812 nan 8.360 nan 0.000 0.477 662 K N -0.074 120.388 120.400 0.103 0.000 2.057 662 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 662 K C 2.115 178.790 176.600 0.125 0.000 1.050 662 K CA 1.384 57.727 56.287 0.093 0.000 0.935 662 K CB -0.016 32.536 32.500 0.086 0.000 0.715 662 K HN 0.144 nan 8.250 nan 0.000 0.439 663 Q N 0.046 119.957 119.800 0.184 0.000 2.084 663 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 663 Q C 2.243 178.224 176.000 -0.030 0.000 0.978 663 Q CA 1.529 57.482 55.803 0.249 0.000 0.844 663 Q CB -0.085 28.859 28.738 0.344 0.000 0.898 663 Q HN 0.271 nan 8.270 nan 0.000 0.426 664 R N 0.665 121.159 120.500 -0.009 0.000 2.081 664 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 664 R C 2.147 178.393 176.300 -0.089 0.000 1.131 664 R CA 1.252 57.269 56.100 -0.139 0.000 0.960 664 R CB 0.081 30.312 30.300 -0.116 0.000 0.856 664 R HN 0.134 nan 8.270 nan 0.000 0.436 665 R N 0.031 120.508 120.500 -0.038 0.000 2.075 665 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 665 R C 1.766 178.024 176.300 -0.071 0.000 1.126 665 R CA 1.592 57.668 56.100 -0.040 0.000 0.963 665 R CB -0.185 30.110 30.300 -0.007 0.000 0.858 665 R HN 0.281 nan 8.270 nan 0.000 0.435 666 D N 0.160 120.517 120.400 -0.073 0.000 2.117 666 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 666 D C 1.526 177.646 176.300 -0.300 0.000 0.982 666 D CA 0.933 54.889 54.000 -0.074 0.000 0.828 666 D CB -0.269 40.624 40.800 0.156 0.000 0.967 666 D HN 0.042 nan 8.370 nan 0.000 0.464 667 F N 1.325 120.760 119.950 -0.859 0.000 2.046 667 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 667 F C 2.116 177.678 175.800 -0.397 0.000 1.123 667 F CA 1.312 58.763 58.000 -0.916 0.000 1.199 667 F CB -0.464 37.982 39.000 -0.922 0.000 0.972 667 F HN -0.117 nan 8.300 nan 0.000 0.474 668 L N -0.294 120.752 121.223 -0.295 0.000 2.275 668 L HA -0.067 4.273 4.340 -0.000 0.000 0.215 668 L C 2.705 179.439 176.870 -0.228 0.000 1.119 668 L CA 0.909 55.568 54.840 -0.301 0.000 0.790 668 L CB -1.448 40.508 42.059 -0.173 0.000 0.919 668 L HN 0.365 nan 8.230 nan 0.000 0.443 669 G N 0.111 108.814 108.800 -0.161 0.000 2.442 669 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 669 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 669 G C 1.425 176.278 174.900 -0.079 0.000 1.141 669 G CA 0.937 45.988 45.100 -0.082 0.000 0.763 669 G HN 0.496 nan 8.290 nan 0.000 0.554 670 E N 0.623 120.754 120.200 -0.113 0.000 2.058 670 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 670 E C 2.689 179.215 176.600 -0.123 0.000 0.997 670 E CA 1.329 57.690 56.400 -0.065 0.000 0.801 670 E CB -0.364 29.294 29.700 -0.070 0.000 0.746 670 E HN 0.330 nan 8.360 nan 0.000 0.450 671 A N 0.445 123.138 122.820 -0.213 0.000 1.933 671 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 671 A C 2.389 179.868 177.584 -0.174 0.000 1.175 671 A CA 1.763 53.677 52.037 -0.205 0.000 0.628 671 A CB -0.616 18.235 19.000 -0.249 0.000 0.814 671 A HN 0.326 nan 8.150 nan 0.000 0.444 672 S N -0.113 115.501 115.700 -0.144 0.000 2.370 672 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 672 S C 1.802 176.252 174.600 -0.250 0.000 1.033 672 S CA 1.596 59.737 58.200 -0.098 0.000 1.011 672 S CB -0.472 62.703 63.200 -0.042 0.000 0.852 672 S HN 0.561 nan 8.310 nan 0.000 0.457 673 I N 1.064 121.488 120.570 -0.243 0.000 2.193 673 I HA -0.169 4.000 4.170 -0.000 0.000 0.240 673 I C 2.559 178.254 176.117 -0.703 0.000 1.084 673 I CA 1.157 62.240 61.300 -0.361 0.000 1.365 673 I CB -0.331 37.591 38.000 -0.129 0.000 1.064 673 I HN 0.291 nan 8.210 nan 0.000 0.410 674 M N 0.902 120.171 119.600 -0.551 0.000 2.106 674 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 674 M C 2.068 178.098 176.300 -0.450 0.000 1.068 674 M CA 2.334 57.287 55.300 -0.579 0.000 1.100 674 M CB -0.508 31.927 32.600 -0.274 0.000 1.351 674 M HN 0.305 nan 8.290 nan 0.000 0.404 675 G N -0.560 108.029 108.800 -0.352 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 1.187 175.898 174.900 -0.316 0.000 1.126 675 G CA 0.298 45.268 45.100 -0.216 0.000 0.778 675 G HN 0.624 nan 8.290 nan 0.000 0.543 676 Q N -0.867 118.468 119.800 -0.775 0.000 2.435 676 Q HA 0.094 4.434 4.340 -0.000 0.000 0.207 676 Q C -0.361 175.228 176.000 -0.685 0.000 0.956 676 Q CA 0.235 55.454 55.803 -0.973 0.000 0.917 676 Q CB 0.192 28.042 28.738 -1.480 0.000 0.997 676 Q HN 0.478 nan 8.270 nan 0.000 0.497 677 F N 0.422 120.273 119.950 -0.166 0.000 2.458 677 F HA 0.315 4.841 4.527 -0.000 0.000 0.336 677 F C -0.189 175.644 175.800 0.055 0.000 1.114 677 F CA -2.048 55.958 58.000 0.010 0.000 0.987 677 F CB 1.290 40.225 39.000 -0.109 0.000 1.130 677 F HN -0.241 nan 8.300 nan 0.000 0.458 678 D N 2.214 122.805 120.400 0.317 0.000 2.389 678 D HA 0.200 4.840 4.640 -0.000 0.000 0.256 678 D C -1.429 174.887 176.300 0.027 0.000 1.239 678 D CA -0.071 54.003 54.000 0.123 0.000 0.925 678 D CB 0.299 41.137 40.800 0.063 0.000 1.145 678 D HN 0.588 nan 8.370 nan 0.000 0.542 679 H N 3.463 122.491 119.070 -0.070 0.000 3.038 679 H HA 0.269 4.825 4.556 0.000 0.000 0.362 679 H C -2.260 173.022 175.328 -0.076 0.000 1.167 679 H CA -1.447 54.501 56.048 -0.167 0.000 1.197 679 H CB 2.613 32.262 29.762 -0.188 0.000 1.840 679 H HN 0.102 nan 8.280 nan 0.000 0.540 680 P HA -0.040 nan 4.420 nan 0.000 0.225 680 P C 0.009 177.333 177.300 0.040 0.000 1.148 680 P CA 1.068 64.084 63.100 -0.141 0.000 0.779 680 P CB 0.357 31.919 31.700 -0.230 0.000 0.780 681 N N -0.905 117.972 118.700 0.295 0.000 2.234 681 N HA 0.142 4.881 4.740 -0.000 0.000 0.227 681 N C -0.316 175.293 175.510 0.166 0.000 1.151 681 N CA -0.105 53.076 53.050 0.218 0.000 0.865 681 N CB 0.397 39.003 38.487 0.198 0.000 1.066 681 N HN 0.028 nan 8.380 nan 0.000 0.515 682 I N 1.309 122.001 120.570 0.203 0.000 2.465 682 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 682 I C 0.108 176.331 176.117 0.175 0.000 1.014 682 I CA -0.978 60.435 61.300 0.188 0.000 1.093 682 I CB 1.344 39.456 38.000 0.187 0.000 1.267 682 I HN -0.046 nan 8.210 nan 0.000 0.431 683 I N 4.908 125.600 120.570 0.203 0.000 2.826 683 I HA -0.055 4.115 4.170 -0.000 0.000 0.295 683 I C 1.043 177.230 176.117 0.116 0.000 1.213 683 I CA 0.383 61.771 61.300 0.148 0.000 1.436 683 I CB -0.176 37.924 38.000 0.167 0.000 1.348 683 I HN 0.559 nan 8.210 nan 0.000 0.570 684 R N 5.939 126.480 120.500 0.069 0.000 2.298 684 R HA 0.264 4.604 4.340 -0.000 0.000 0.310 684 R C -0.704 175.610 176.300 0.023 0.000 1.068 684 R CA -0.764 55.361 56.100 0.041 0.000 0.957 684 R CB 0.663 30.978 30.300 0.026 0.000 1.003 684 R HN 0.440 nan 8.270 nan 0.000 0.454 685 L N 4.871 126.095 121.223 0.002 0.000 2.315 685 L HA 0.138 4.478 4.340 -0.000 0.000 0.283 685 L C 0.742 177.606 176.870 -0.009 0.000 1.089 685 L CA 0.442 55.272 54.840 -0.016 0.000 0.833 685 L CB 1.164 43.193 42.059 -0.049 0.000 1.170 685 L HN 0.738 nan 8.230 nan 0.000 0.442 686 E N 3.696 123.894 120.200 -0.005 0.000 2.112 686 E HA 0.249 4.599 4.350 -0.000 0.000 0.190 686 E C 0.749 177.348 176.600 -0.001 0.000 0.979 686 E CA 0.833 57.233 56.400 -0.000 0.000 0.814 686 E CB 0.239 29.941 29.700 0.004 0.000 0.762 686 E HN 0.865 nan 8.360 nan 0.000 0.460 687 G N -0.439 108.356 108.800 -0.008 0.000 2.327 687 G HA2 0.300 4.260 3.960 -0.000 0.000 0.291 687 G HA3 0.300 4.260 3.960 -0.000 0.000 0.291 687 G C -1.269 173.620 174.900 -0.019 0.000 1.290 687 G CA -0.317 44.779 45.100 -0.006 0.000 0.857 687 G HN 0.170 nan 8.290 nan 0.000 0.520 688 V N -2.835 117.073 119.914 -0.011 0.000 3.040 688 V HA 0.924 5.044 4.120 -0.000 0.000 0.312 688 V C -0.561 175.547 176.094 0.023 0.000 1.115 688 V CA -1.147 61.139 62.300 -0.022 0.000 0.998 688 V CB 1.734 33.504 31.823 -0.089 0.000 1.042 688 V HN 1.138 nan 8.190 nan 0.000 0.433 689 V N 2.526 122.458 119.914 0.031 0.000 2.378 689 V HA 0.562 4.682 4.120 -0.000 0.000 0.288 689 V C 0.929 177.051 176.094 0.045 0.000 1.016 689 V CA 0.574 62.903 62.300 0.049 0.000 0.840 689 V CB 1.082 32.932 31.823 0.046 0.000 0.994 689 V HN 1.223 nan 8.190 nan 0.000 0.431 690 T N 0.183 114.775 114.554 0.062 0.000 2.966 690 T HA 0.157 4.507 4.350 -0.000 0.000 0.254 690 T C 1.075 175.816 174.700 0.068 0.000 0.961 690 T CA -0.208 61.922 62.100 0.051 0.000 0.915 690 T CB 0.106 68.995 68.868 0.035 0.000 1.186 690 T HN 0.442 nan 8.240 nan 0.000 0.505 691 K N 2.244 122.690 120.400 0.076 0.000 2.487 691 K HA 0.229 4.549 4.320 -0.000 0.000 0.192 691 K C 0.387 177.015 176.600 0.047 0.000 1.027 691 K CA 0.230 56.553 56.287 0.059 0.000 1.054 691 K CB 0.233 32.760 32.500 0.045 0.000 0.824 691 K HN 0.562 nan 8.250 nan 0.000 0.510 692 S N 0.175 115.903 115.700 0.047 0.000 2.588 692 S HA 0.492 4.962 4.470 -0.000 0.000 0.275 692 S C -1.091 173.538 174.600 0.048 0.000 1.130 692 S CA -1.161 57.066 58.200 0.044 0.000 0.855 692 S CB 2.208 65.429 63.200 0.036 0.000 1.116 692 S HN -0.054 nan 8.310 nan 0.000 0.472 693 K N 1.307 121.740 120.400 0.055 0.000 2.259 693 K HA 0.625 4.945 4.320 -0.000 0.000 0.252 693 K C -2.577 174.054 176.600 0.051 0.000 0.936 693 K CA -1.888 54.438 56.287 0.065 0.000 0.810 693 K CB 0.909 33.475 32.500 0.110 0.000 1.143 693 K HN 0.564 nan 8.250 nan 0.000 0.427 694 P HA 0.056 nan 4.420 nan 0.000 0.268 694 P C -0.356 176.951 177.300 0.012 0.000 1.205 694 P CA -0.446 62.671 63.100 0.028 0.000 0.771 694 P CB 0.509 32.217 31.700 0.014 0.000 0.858 695 V N 3.714 123.606 119.914 -0.036 0.000 2.740 695 V HA 0.111 4.231 4.120 -0.000 0.000 0.303 695 V C 0.807 176.957 176.094 0.093 0.000 1.054 695 V CA 0.482 62.779 62.300 -0.006 0.000 1.106 695 V CB -0.030 31.737 31.823 -0.094 0.000 0.957 695 V HN 0.554 nan 8.190 nan 0.000 0.486 696 M N 5.174 124.864 119.600 0.149 0.000 2.518 696 M HA 0.600 5.080 4.480 -0.000 0.000 0.300 696 M C -1.210 175.163 176.300 0.122 0.000 1.175 696 M CA -0.404 55.006 55.300 0.183 0.000 0.890 696 M CB 2.642 35.300 32.600 0.097 0.000 1.710 696 M HN 0.371 nan 8.290 nan 0.000 0.453 697 I N 2.179 122.804 120.570 0.092 0.000 2.406 697 I HA 0.525 4.695 4.170 -0.000 0.000 0.290 697 I C -0.957 175.159 176.117 -0.001 0.000 0.999 697 I CA -1.005 60.257 61.300 -0.063 0.000 1.124 697 I CB 2.022 39.858 38.000 -0.275 0.000 1.289 697 I HN 0.302 nan 8.210 nan 0.000 0.441 698 V N 4.749 124.657 119.914 -0.009 0.000 2.409 698 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 698 V C 0.133 176.228 176.094 0.003 0.000 1.020 698 V CA -0.402 61.904 62.300 0.010 0.000 0.848 698 V CB 1.725 33.557 31.823 0.015 0.000 0.990 698 V HN 0.894 nan 8.190 nan 0.000 0.430 699 T N 0.554 115.116 114.554 0.014 0.000 2.916 699 T HA 0.656 5.006 4.350 -0.000 0.000 0.292 699 T C -0.169 174.543 174.700 0.020 0.000 1.064 699 T CA -0.830 61.280 62.100 0.017 0.000 1.011 699 T CB 2.002 70.888 68.868 0.028 0.000 1.152 699 T HN 0.814 nan 8.240 nan 0.000 0.510 703 E N 2.243 122.418 120.200 -0.043 0.000 2.118 703 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 703 E C 0.706 177.289 176.600 -0.030 0.000 0.992 703 E CA 2.013 58.399 56.400 -0.024 0.000 0.804 703 E CB 0.346 30.035 29.700 -0.017 0.000 0.741 703 E HN 0.746 nan 8.360 nan 0.000 0.458 704 N N -0.360 118.270 118.700 -0.116 0.000 2.322 704 N HA 0.145 4.885 4.740 -0.000 0.000 0.194 704 N C 0.358 175.806 175.510 -0.103 0.000 1.126 704 N CA 0.059 52.999 53.050 -0.182 0.000 0.845 704 N CB 0.997 39.087 38.487 -0.663 0.000 0.976 704 N HN 0.295 nan 8.380 nan 0.000 0.475 705 G N 0.365 109.135 108.800 -0.050 0.000 2.562 705 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.250 705 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.250 705 G C -0.426 174.480 174.900 0.010 0.000 1.269 705 G CA -0.544 44.563 45.100 0.012 0.000 0.919 705 G HN 0.208 nan 8.290 nan 0.000 0.574 706 S N 0.062 115.795 115.700 0.054 0.000 2.564 706 S HA 0.319 4.789 4.470 -0.000 0.000 0.278 706 S C 1.487 176.150 174.600 0.105 0.000 1.333 706 S CA 0.152 58.384 58.200 0.054 0.000 1.048 706 S CB 1.489 64.721 63.200 0.053 0.000 0.900 706 S HN 1.175 nan 8.310 nan 0.000 0.505 707 L N 3.451 124.723 121.223 0.081 0.000 2.093 707 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 707 L C 2.136 179.126 176.870 0.199 0.000 1.085 707 L CA 1.946 56.868 54.840 0.136 0.000 0.755 707 L CB -0.784 41.313 42.059 0.064 0.000 0.904 707 L HN 0.850 nan 8.230 nan 0.000 0.435 708 D N -1.066 119.421 120.400 0.145 0.000 2.097 708 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 708 D C 1.942 178.344 176.300 0.169 0.000 0.989 708 D CA 1.794 55.887 54.000 0.154 0.000 0.827 708 D CB -0.782 40.105 40.800 0.145 0.000 0.966 708 D HN 0.526 nan 8.370 nan 0.000 0.456 709 S N -0.073 115.726 115.700 0.164 0.000 2.383 709 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 709 S C 2.081 176.798 174.600 0.196 0.000 1.026 709 S CA 0.643 58.934 58.200 0.151 0.000 0.981 709 S CB -1.178 62.100 63.200 0.130 0.000 0.818 709 S HN 0.283 nan 8.310 nan 0.000 0.472 710 F N 2.694 122.718 119.950 0.123 0.000 2.069 710 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 710 F C 1.961 177.941 175.800 0.300 0.000 1.113 710 F CA 1.307 59.429 58.000 0.203 0.000 1.214 710 F CB -0.493 38.623 39.000 0.193 0.000 0.978 710 F HN 0.136 nan 8.300 nan 0.000 0.474 711 L N -0.130 121.247 121.223 0.256 0.000 2.141 711 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 711 L C 2.591 179.574 176.870 0.188 0.000 1.094 711 L CA 1.144 56.132 54.840 0.246 0.000 0.763 711 L CB -0.639 41.555 42.059 0.224 0.000 0.908 711 L HN 0.061 nan 8.230 nan 0.000 0.437 712 R N -0.001 120.564 120.500 0.107 0.000 2.152 712 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 712 R C 2.001 178.251 176.300 -0.083 0.000 1.117 712 R CA 0.757 56.884 56.100 0.045 0.000 0.981 712 R CB -0.085 30.249 30.300 0.056 0.000 0.870 712 R HN 0.257 nan 8.270 nan 0.000 0.451 713 K N -0.202 120.071 120.400 -0.212 0.000 2.366 713 K HA -0.029 4.291 4.320 -0.000 0.000 0.198 713 K C 0.508 176.650 176.600 -0.763 0.000 1.044 713 K CA 0.858 56.853 56.287 -0.487 0.000 0.973 713 K CB 0.267 32.384 32.500 -0.638 0.000 0.767 713 K HN 0.372 nan 8.250 nan 0.000 0.475 714 H N 0.158 119.105 119.070 -0.205 0.000 2.562 714 H HA 0.103 4.659 4.556 0.000 0.000 0.249 714 H C -0.718 174.388 175.328 -0.370 0.000 1.195 714 H CA -0.988 54.862 56.048 -0.329 0.000 0.938 714 H CB -0.029 29.409 29.762 -0.540 0.000 1.891 714 H HN 0.089 nan 8.280 nan 0.000 0.595 715 D N 1.175 121.400 120.400 -0.292 0.000 2.581 715 D HA 0.092 4.732 4.640 -0.000 0.000 0.238 715 D C 1.084 176.887 176.300 -0.828 0.000 1.145 715 D CA 1.171 54.819 54.000 -0.586 0.000 0.866 715 D CB 0.442 41.057 40.800 -0.307 0.000 1.151 715 D HN 0.500 nan 8.370 nan 0.000 0.500 716 A N 3.620 125.477 122.820 -1.605 0.000 2.861 716 A HA -0.305 4.015 4.320 -0.000 0.000 0.261 716 A C 1.304 178.624 177.584 -0.439 0.000 1.351 716 A CA 1.691 53.215 52.037 -0.854 0.000 0.904 716 A CB -2.120 16.619 19.000 -0.434 0.000 1.076 716 A HN 0.737 nan 8.150 nan 0.000 0.729 717 Q N -1.971 117.549 119.800 -0.466 0.000 2.319 717 Q HA 0.371 4.711 4.340 -0.000 0.000 0.209 717 Q C -0.288 175.475 176.000 -0.395 0.000 0.884 717 Q CA 0.152 55.711 55.803 -0.408 0.000 0.938 717 Q CB 0.417 28.836 28.738 -0.532 0.000 1.098 717 Q HN 0.731 nan 8.270 nan 0.000 0.517 718 F N 0.688 120.751 119.950 0.189 0.000 2.483 718 F HA 0.264 4.791 4.527 -0.000 0.000 0.329 718 F C 0.982 176.859 175.800 0.129 0.000 1.064 718 F CA -1.333 56.758 58.000 0.151 0.000 0.986 718 F CB 0.968 40.066 39.000 0.163 0.000 1.218 718 F HN -0.209 nan 8.300 nan 0.000 0.484 719 T N -1.680 113.049 114.554 0.292 0.000 2.868 719 T HA 0.260 4.610 4.350 -0.000 0.000 0.292 719 T C 1.062 175.849 174.700 0.146 0.000 1.028 719 T CA -0.736 61.465 62.100 0.167 0.000 1.059 719 T CB 1.010 69.946 68.868 0.113 0.000 0.991 719 T HN 0.331 nan 8.240 nan 0.000 0.531 720 V N 1.817 121.790 119.914 0.099 0.000 2.392 720 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 720 V C 2.591 178.709 176.094 0.041 0.000 1.059 720 V CA 1.376 63.715 62.300 0.065 0.000 1.051 720 V CB -0.842 31.009 31.823 0.048 0.000 0.658 720 V HN 0.799 nan 8.190 nan 0.000 0.455 721 I N -0.230 120.364 120.570 0.041 0.000 2.286 721 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 721 I C 2.568 178.692 176.117 0.012 0.000 1.115 721 I CA 1.586 62.901 61.300 0.024 0.000 1.392 721 I CB -0.993 37.021 38.000 0.024 0.000 1.065 721 I HN 0.469 nan 8.210 nan 0.000 0.418 722 Q N 0.417 120.231 119.800 0.023 0.000 2.050 722 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 722 Q C 2.446 178.402 176.000 -0.075 0.000 0.980 722 Q CA 1.310 57.098 55.803 -0.024 0.000 0.840 722 Q CB -0.090 28.648 28.738 -0.000 0.000 0.898 722 Q HN 0.482 nan 8.270 nan 0.000 0.424 723 L N -0.192 121.004 121.223 -0.044 0.000 2.046 723 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 723 L C 2.345 179.182 176.870 -0.056 0.000 1.077 723 L CA 0.740 55.531 54.840 -0.082 0.000 0.747 723 L CB -0.494 41.516 42.059 -0.082 0.000 0.896 723 L HN 0.100 nan 8.230 nan 0.000 0.432 724 V N 0.295 120.194 119.914 -0.024 0.000 2.407 724 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 724 V C 2.644 178.738 176.094 -0.001 0.000 1.055 724 V CA 1.900 64.197 62.300 -0.004 0.000 1.049 724 V CB -1.223 30.604 31.823 0.007 0.000 0.662 724 V HN 0.571 nan 8.190 nan 0.000 0.455 725 G N -0.451 108.339 108.800 -0.017 0.000 2.440 725 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 725 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 725 G C 1.618 176.503 174.900 -0.025 0.000 1.154 725 G CA 1.230 46.318 45.100 -0.021 0.000 0.767 725 G HN 0.435 nan 8.290 nan 0.000 0.552 726 M N -0.177 119.393 119.600 -0.051 0.000 2.080 726 M HA 0.030 4.510 4.480 -0.000 0.000 0.260 726 M C 2.590 178.890 176.300 0.000 0.000 1.068 726 M CA 1.182 56.451 55.300 -0.051 0.000 1.109 726 M CB -0.419 32.127 32.600 -0.090 0.000 1.342 726 M HN 0.137 nan 8.290 nan 0.000 0.405 727 L N -0.807 120.427 121.223 0.019 0.000 2.093 727 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 727 L C 2.811 179.785 176.870 0.173 0.000 1.085 727 L CA 0.881 55.780 54.840 0.099 0.000 0.755 727 L CB -0.648 41.458 42.059 0.078 0.000 0.904 727 L HN 0.293 nan 8.230 nan 0.000 0.435 728 R N 0.622 121.178 120.500 0.093 0.000 2.081 728 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 728 R C 2.121 178.456 176.300 0.058 0.000 1.131 728 R CA 1.660 57.802 56.100 0.071 0.000 0.960 728 R CB -0.751 29.571 30.300 0.037 0.000 0.856 728 R HN 0.398 nan 8.270 nan 0.000 0.436 729 G N 1.215 110.043 108.800 0.046 0.000 2.446 729 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 729 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 729 G C 1.716 176.645 174.900 0.048 0.000 1.168 729 G CA 0.900 46.025 45.100 0.042 0.000 0.771 729 G HN 0.322 nan 8.290 nan 0.000 0.551 730 I N 1.503 122.116 120.570 0.073 0.000 2.163 730 I HA -0.207 3.962 4.170 -0.000 0.000 0.243 730 I C 3.300 179.445 176.117 0.047 0.000 1.085 730 I CA 1.102 62.455 61.300 0.089 0.000 1.347 730 I CB -0.258 37.850 38.000 0.180 0.000 1.044 730 I HN 0.244 nan 8.210 nan 0.000 0.408 731 A N -0.371 122.494 122.820 0.076 0.000 1.933 731 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 731 A C 2.491 179.969 177.584 -0.176 0.000 1.175 731 A CA 2.210 54.143 52.037 -0.173 0.000 0.628 731 A CB -0.766 18.113 19.000 -0.201 0.000 0.814 731 A HN 0.402 nan 8.150 nan 0.000 0.444 732 S N -0.679 114.982 115.700 -0.065 0.000 2.368 732 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 732 S C 2.054 176.538 174.600 -0.192 0.000 1.029 732 S CA 1.681 59.867 58.200 -0.025 0.000 0.988 732 S CB -0.665 62.604 63.200 0.116 0.000 0.838 732 S HN 0.690 nan 8.310 nan 0.000 0.462 733 G N 1.597 110.270 108.800 -0.213 0.000 2.418 733 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.217 733 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.217 733 G C 1.455 176.092 174.900 -0.439 0.000 1.158 733 G CA 1.020 45.879 45.100 -0.402 0.000 0.771 733 G HN 0.421 nan 8.290 nan 0.000 0.545 734 M N 0.518 119.817 119.600 -0.503 0.000 2.213 734 M HA 0.043 4.523 4.480 -0.000 0.000 0.263 734 M C 2.311 178.124 176.300 -0.812 0.000 1.062 734 M CA 0.827 55.620 55.300 -0.845 0.000 1.105 734 M CB -0.797 30.873 32.600 -1.550 0.000 1.385 734 M HN 0.170 nan 8.290 nan 0.000 0.417 735 K N -0.224 119.863 120.400 -0.521 0.000 2.057 735 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 735 K C 2.054 178.587 176.600 -0.112 0.000 1.049 735 K CA 1.461 57.645 56.287 -0.172 0.000 0.931 735 K CB -0.495 31.988 32.500 -0.028 0.000 0.714 735 K HN 0.302 nan 8.250 nan 0.000 0.440 736 Y N 1.575 121.673 120.300 -0.337 0.000 2.200 736 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 736 Y C 2.094 177.834 175.900 -0.266 0.000 1.137 736 Y CA 1.202 59.135 58.100 -0.278 0.000 1.163 736 Y CB -0.318 37.879 38.460 -0.438 0.000 0.988 736 Y HN -0.031 nan 8.280 nan 0.000 0.518 737 L N -0.506 120.455 121.223 -0.437 0.000 2.046 737 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 737 L C 2.641 179.363 176.870 -0.248 0.000 1.077 737 L CA 1.792 56.327 54.840 -0.508 0.000 0.747 737 L CB -0.916 40.923 42.059 -0.365 0.000 0.896 737 L HN 0.323 nan 8.230 nan 0.000 0.432 738 S N -1.208 114.393 115.700 -0.164 0.000 2.383 738 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 738 S C 1.553 176.137 174.600 -0.026 0.000 1.026 738 S CA 1.175 59.363 58.200 -0.020 0.000 0.981 738 S CB -0.434 62.842 63.200 0.127 0.000 0.818 738 S HN 0.328 nan 8.310 nan 0.000 0.472 739 D N 1.394 121.750 120.400 -0.074 0.000 2.182 739 D HA 0.006 4.646 4.640 -0.000 0.000 0.201 739 D C 1.666 177.915 176.300 -0.085 0.000 0.986 739 D CA 1.013 54.980 54.000 -0.055 0.000 0.847 739 D CB -0.220 40.562 40.800 -0.031 0.000 0.942 739 D HN 0.340 nan 8.370 nan 0.000 0.467 740 M N -1.126 118.371 119.600 -0.171 0.000 2.618 740 M HA 0.167 4.647 4.480 -0.000 0.000 0.240 740 M C 1.204 177.562 176.300 0.096 0.000 1.123 740 M CA 0.546 55.809 55.300 -0.061 0.000 1.060 740 M CB -0.030 32.538 32.600 -0.053 0.000 1.535 740 M HN 0.126 nan 8.290 nan 0.000 0.507 741 G N 0.897 109.735 108.800 0.064 0.000 2.137 741 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.237 741 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.237 741 G C -0.269 174.693 174.900 0.104 0.000 1.002 741 G CA -0.063 45.095 45.100 0.098 0.000 0.702 741 G HN 0.541 nan 8.290 nan 0.000 0.515 742 Y N 0.850 121.082 120.300 -0.112 0.000 2.341 742 Y HA 0.559 5.108 4.550 -0.000 0.000 0.340 742 Y C 0.210 176.013 175.900 -0.162 0.000 0.997 742 Y CA -0.949 56.977 58.100 -0.290 0.000 1.149 742 Y CB 1.475 39.677 38.460 -0.430 0.000 1.171 742 Y HN 0.156 nan 8.280 nan 0.000 0.494 743 V N 7.089 126.615 119.914 -0.646 0.000 2.383 743 V HA 0.059 4.178 4.120 -0.000 0.000 0.275 743 V C 1.092 176.749 176.094 -0.728 0.000 1.036 743 V CA -0.408 61.634 62.300 -0.430 0.000 0.889 743 V CB 0.934 32.639 31.823 -0.196 0.000 0.985 743 V HN 0.918 nan 8.190 nan 0.000 0.459 744 H N 5.418 124.242 119.070 -0.411 0.000 2.333 744 H HA -0.001 4.555 4.556 -0.000 0.000 0.302 744 H C 1.539 176.737 175.328 -0.218 0.000 1.075 744 H CA 1.958 57.855 56.048 -0.251 0.000 1.348 744 H CB 0.374 30.111 29.762 -0.040 0.000 1.393 744 H HN 0.730 nan 8.280 nan 0.000 0.509 745 R N -0.901 119.638 120.500 0.064 0.000 3.884 745 R HA -0.180 4.160 4.340 -0.000 0.000 0.464 745 R C -0.104 176.270 176.300 0.124 0.000 0.963 745 R CA 1.309 57.411 56.100 0.003 0.000 1.408 745 R CB -1.515 28.538 30.300 -0.411 0.000 2.054 745 R HN 0.325 nan 8.270 nan 0.000 0.522 746 D N 0.263 120.854 120.400 0.319 0.000 2.620 746 D HA 0.125 4.765 4.640 -0.000 0.000 0.260 746 D C -0.668 175.655 176.300 0.037 0.000 1.367 746 D CA -0.392 53.715 54.000 0.177 0.000 0.805 746 D CB 0.377 41.223 40.800 0.077 0.000 1.096 746 D HN 0.033 nan 8.370 nan 0.000 0.488 747 L N 1.791 123.000 121.223 -0.023 0.000 2.562 747 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 747 L C -0.467 176.331 176.870 -0.120 0.000 1.167 747 L CA 0.229 54.926 54.840 -0.239 0.000 0.917 747 L CB -0.144 41.853 42.059 -0.102 0.000 1.187 747 L HN 0.115 nan 8.230 nan 0.000 0.482 748 A N 4.088 126.753 122.820 -0.258 0.000 2.604 748 A HA 0.722 5.042 4.320 -0.000 0.000 0.295 748 A C 0.574 178.067 177.584 -0.151 0.000 1.067 748 A CA -0.184 51.636 52.037 -0.362 0.000 0.683 748 A CB 0.727 19.018 19.000 -1.183 0.000 1.281 748 A HN 1.003 nan 8.150 nan 0.000 0.407 749 A N 0.890 123.729 122.820 0.030 0.000 1.978 749 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 749 A C 1.934 179.514 177.584 -0.008 0.000 1.170 749 A CA 1.966 54.027 52.037 0.041 0.000 0.636 749 A CB -0.584 18.492 19.000 0.125 0.000 0.810 749 A HN 1.043 nan 8.150 nan 0.000 0.448 750 R N -0.883 119.582 120.500 -0.058 0.000 2.237 750 R HA -0.014 4.326 4.340 -0.000 0.000 0.219 750 R C 0.223 176.474 176.300 -0.082 0.000 1.080 750 R CA 1.455 57.519 56.100 -0.060 0.000 0.995 750 R CB -0.400 29.843 30.300 -0.095 0.000 0.875 750 R HN 0.329 nan 8.270 nan 0.000 0.462 751 N N 0.510 119.133 118.700 -0.129 0.000 2.251 751 N HA 0.177 4.917 4.740 -0.000 0.000 0.217 751 N C -0.693 174.748 175.510 -0.116 0.000 1.124 751 N CA 0.100 53.077 53.050 -0.121 0.000 0.843 751 N CB 0.662 39.057 38.487 -0.152 0.000 1.024 751 N HN 0.134 nan 8.380 nan 0.000 0.501 752 I N 1.393 121.915 120.570 -0.081 0.000 2.441 752 I HA 0.375 4.545 4.170 -0.000 0.000 0.295 752 I C 0.193 176.290 176.117 -0.034 0.000 0.994 752 I CA -0.625 60.639 61.300 -0.060 0.000 1.144 752 I CB 1.681 39.653 38.000 -0.048 0.000 1.314 752 I HN -0.225 nan 8.210 nan 0.000 0.445 753 L N 6.203 127.407 121.223 -0.031 0.000 2.334 753 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 753 L C -0.400 176.428 176.870 -0.069 0.000 1.020 753 L CA -0.702 54.117 54.840 -0.035 0.000 0.812 753 L CB 2.694 44.743 42.059 -0.016 0.000 1.264 753 L HN 0.466 nan 8.230 nan 0.000 0.439 754 I N 2.018 122.514 120.570 -0.124 0.000 2.533 754 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 754 I C -0.897 175.082 176.117 -0.229 0.000 1.056 754 I CA -0.500 60.677 61.300 -0.205 0.000 1.057 754 I CB 1.737 39.539 38.000 -0.330 0.000 1.240 754 I HN 0.767 nan 8.210 nan 0.000 0.423 755 N N 3.920 122.512 118.700 -0.179 0.000 2.476 755 N HA 0.217 4.957 4.740 -0.000 0.000 0.287 755 N C 0.814 176.232 175.510 -0.154 0.000 1.262 755 N CA 0.045 53.013 53.050 -0.136 0.000 0.980 755 N CB 0.657 39.096 38.487 -0.080 0.000 1.163 755 N HN 0.564 nan 8.380 nan 0.000 0.592 756 S N -0.902 114.743 115.700 -0.092 0.000 2.419 756 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 756 S C 0.612 175.176 174.600 -0.060 0.000 1.019 756 S CA 1.112 59.273 58.200 -0.065 0.000 0.982 756 S CB -0.960 62.224 63.200 -0.027 0.000 0.789 756 S HN 0.700 nan 8.310 nan 0.000 0.490 757 N N 1.324 119.983 118.700 -0.068 0.000 2.268 757 N HA 0.464 5.204 4.740 -0.000 0.000 0.204 757 N C -0.215 175.243 175.510 -0.087 0.000 1.124 757 N CA 0.253 53.268 53.050 -0.058 0.000 0.838 757 N CB 0.113 38.573 38.487 -0.044 0.000 0.994 757 N HN 0.243 nan 8.380 nan 0.000 0.489 758 L N -1.293 119.846 121.223 -0.140 0.000 4.560 758 L HA -0.193 4.147 4.340 -0.000 0.000 0.415 758 L C -0.653 176.126 176.870 -0.152 0.000 1.123 758 L CA -0.091 54.633 54.840 -0.193 0.000 0.991 758 L CB -2.152 39.791 42.059 -0.193 0.000 2.127 758 L HN -0.007 nan 8.230 nan 0.000 0.765 759 V N 0.303 120.147 119.914 -0.116 0.000 2.508 759 V HA 0.132 4.251 4.120 -0.000 0.000 0.281 759 V C 0.851 176.895 176.094 -0.082 0.000 1.041 759 V CA -0.067 62.184 62.300 -0.081 0.000 1.016 759 V CB 1.323 33.111 31.823 -0.058 0.000 0.984 759 V HN 0.323 nan 8.190 nan 0.000 0.478 760 C N 6.081 125.345 119.300 -0.060 0.000 2.358 760 C HA 0.634 5.094 4.460 -0.000 0.000 0.342 760 C C 0.244 175.225 174.990 -0.016 0.000 1.234 760 C CA -0.992 57.996 59.018 -0.049 0.000 1.969 760 C CB 0.386 28.102 27.740 -0.041 0.000 2.346 760 C HN 0.864 nan 8.230 nan 0.000 0.525 761 K N 2.104 122.497 120.400 -0.012 0.000 2.501 761 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 761 K C -1.318 175.286 176.600 0.006 0.000 0.934 761 K CA -0.618 55.680 56.287 0.018 0.000 0.797 761 K CB 1.987 34.510 32.500 0.037 0.000 1.270 761 K HN 0.387 nan 8.250 nan 0.000 0.431 762 V N 1.850 121.770 119.914 0.009 0.000 2.637 762 V HA 0.117 4.237 4.120 -0.000 0.000 0.296 762 V C 0.465 176.559 176.094 -0.001 0.000 1.046 762 V CA 0.268 62.536 62.300 -0.053 0.000 1.066 762 V CB 1.152 32.927 31.823 -0.080 0.000 0.968 762 V HN 0.842 nan 8.190 nan 0.000 0.483 763 S N 2.058 117.671 115.700 -0.145 0.000 2.851 763 S HA 0.558 5.028 4.470 -0.000 0.000 0.317 763 S C -0.517 173.866 174.600 -0.363 0.000 1.144 763 S CA -0.036 58.092 58.200 -0.120 0.000 0.862 763 S CB 1.326 64.520 63.200 -0.011 0.000 1.259 763 S HN 1.059 nan 8.310 nan 0.000 0.564 764 D N -0.170 120.121 120.400 -0.181 0.000 3.187 764 D HA -0.163 4.476 4.640 -0.000 0.000 0.244 764 D C -1.151 174.931 176.300 -0.363 0.000 1.114 764 D CA 0.545 54.457 54.000 -0.146 0.000 0.920 764 D CB -1.611 39.146 40.800 -0.072 0.000 0.970 764 D HN 0.358 nan 8.370 nan 0.000 0.418 765 F N 0.904 120.851 119.950 -0.005 0.000 2.732 765 F HA 0.500 5.027 4.527 -0.000 0.000 0.312 765 F C 1.591 177.379 175.800 -0.020 0.000 1.240 765 F CA 0.110 58.076 58.000 -0.057 0.000 1.211 765 F CB 0.852 39.822 39.000 -0.050 0.000 1.331 765 F HN 0.229 nan 8.300 nan 0.000 0.537 786 I N 3.813 124.422 120.570 0.064 0.000 2.599 786 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 786 I C -2.387 173.803 176.117 0.123 0.000 1.168 786 I CA -1.633 59.728 61.300 0.102 0.000 1.060 786 I CB 2.463 40.522 38.000 0.099 0.000 1.249 786 I HN 0.333 nan 8.210 nan 0.000 0.442 787 P HA 0.204 nan 4.420 nan 0.000 0.268 787 P C 0.878 178.366 177.300 0.312 0.000 1.541 787 P CA -0.273 62.981 63.100 0.257 0.000 1.093 787 P CB 0.660 32.489 31.700 0.216 0.000 1.551 788 I N 2.859 123.548 120.570 0.198 0.000 2.179 788 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 788 I C 2.244 178.367 176.117 0.010 0.000 1.088 788 I CA 1.366 62.703 61.300 0.062 0.000 1.357 788 I CB -0.796 37.193 38.000 -0.018 0.000 1.051 788 I HN 0.322 nan 8.210 nan 0.000 0.409 789 R N -0.724 119.784 120.500 0.013 0.000 2.193 789 R HA -0.162 4.178 4.340 -0.000 0.000 0.229 789 R C 1.826 177.981 176.300 -0.242 0.000 1.110 789 R CA 1.096 57.028 56.100 -0.280 0.000 0.988 789 R CB -0.076 29.845 30.300 -0.631 0.000 0.871 789 R HN 0.470 nan 8.270 nan 0.000 0.458 790 W N 0.017 121.400 121.300 0.139 0.000 3.220 790 W HA 0.199 4.859 4.660 -0.000 0.000 0.328 790 W C -0.135 176.541 176.519 0.261 0.000 1.205 790 W CA -0.135 57.343 57.345 0.223 0.000 1.773 790 W CB 0.530 30.094 29.460 0.174 0.000 1.086 790 W HN -0.141 nan 8.180 nan 0.000 0.622 791 T N 1.397 116.111 114.554 0.267 0.000 2.875 791 T HA 0.192 4.542 4.350 -0.000 0.000 0.284 791 T C 0.595 175.057 174.700 -0.397 0.000 0.995 791 T CA -0.214 61.924 62.100 0.063 0.000 1.060 791 T CB 1.995 70.900 68.868 0.061 0.000 0.967 791 T HN -0.114 nan 8.240 nan 0.000 0.476 792 S N 3.343 118.677 115.700 -0.611 0.000 2.579 792 S HA 0.145 4.614 4.470 -0.000 0.000 0.275 792 S C -1.739 172.311 174.600 -0.917 0.000 1.345 792 S CA -1.000 56.447 58.200 -1.256 0.000 1.031 792 S CB 0.416 63.217 63.200 -0.666 0.000 0.892 792 S HN 0.360 nan 8.310 nan 0.000 0.529 793 P HA -0.159 nan 4.420 nan 0.000 0.216 793 P C 1.628 178.713 177.300 -0.358 0.000 1.150 793 P CA 1.388 64.159 63.100 -0.548 0.000 0.837 793 P CB -0.103 31.332 31.700 -0.442 0.000 0.786 794 E N 0.320 120.314 120.200 -0.344 0.000 2.152 794 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 794 E C 1.838 178.165 176.600 -0.456 0.000 0.983 794 E CA 1.500 57.757 56.400 -0.238 0.000 0.818 794 E CB -1.129 28.469 29.700 -0.170 0.000 0.758 794 E HN 0.148 nan 8.360 nan 0.000 0.467 795 A N 1.589 124.051 122.820 -0.596 0.000 1.929 795 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 795 A C 2.379 179.610 177.584 -0.588 0.000 1.176 795 A CA 0.959 52.457 52.037 -0.898 0.000 0.628 795 A CB -0.554 17.693 19.000 -1.256 0.000 0.816 795 A HN 0.225 nan 8.150 nan 0.000 0.444 796 I N -0.244 120.095 120.570 -0.385 0.000 2.179 796 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 796 I C 2.968 179.003 176.117 -0.136 0.000 1.088 796 I CA 1.076 62.247 61.300 -0.214 0.000 1.357 796 I CB -0.276 37.602 38.000 -0.203 0.000 1.051 796 I HN 0.350 nan 8.210 nan 0.000 0.409 797 A N 0.655 123.408 122.820 -0.111 0.000 1.873 797 A HA -0.197 4.122 4.320 -0.000 0.000 0.215 797 A C 1.533 179.195 177.584 0.130 0.000 1.186 797 A CA 2.019 54.067 52.037 0.018 0.000 0.616 797 A CB -0.475 18.574 19.000 0.082 0.000 0.823 797 A HN 0.685 nan 8.150 nan 0.000 0.442 798 Y N -4.153 116.066 120.300 -0.136 0.000 2.810 798 Y HA 0.535 5.085 4.550 -0.000 0.000 0.244 798 Y C 0.220 176.063 175.900 -0.095 0.000 1.092 798 Y CA -0.778 57.267 58.100 -0.093 0.000 1.130 798 Y CB -0.724 37.693 38.460 -0.073 0.000 1.219 798 Y HN 0.286 nan 8.280 nan 0.000 0.616 799 R N -0.271 120.050 120.500 -0.299 0.000 3.651 799 R HA -0.223 4.117 4.340 -0.000 0.000 0.292 799 R C -0.419 175.608 176.300 -0.455 0.000 1.161 799 R CA 0.981 56.909 56.100 -0.286 0.000 0.787 799 R CB -1.262 29.068 30.300 0.050 0.000 1.249 799 R HN 0.298 nan 8.270 nan 0.000 0.476 800 K N 1.542 121.436 120.400 -0.843 0.000 2.127 800 K HA 0.204 4.523 4.320 -0.000 0.000 0.261 800 K C -0.940 175.325 176.600 -0.557 0.000 1.129 800 K CA 0.103 55.957 56.287 -0.722 0.000 0.993 800 K CB -0.106 31.787 32.500 -1.011 0.000 1.410 800 K HN 0.053 nan 8.250 nan 0.000 0.380 801 F N 2.245 122.080 119.950 -0.191 0.000 2.405 801 F HA 0.376 4.903 4.527 -0.000 0.000 0.355 801 F C 0.976 176.722 175.800 -0.090 0.000 1.121 801 F CA -0.121 57.806 58.000 -0.121 0.000 1.112 801 F CB 1.496 40.434 39.000 -0.103 0.000 1.126 801 F HN 0.477 nan 8.300 nan 0.000 0.481 802 T N -1.825 112.790 114.554 0.100 0.000 2.754 802 T HA 0.274 4.624 4.350 -0.000 0.000 0.296 802 T C 0.681 175.435 174.700 0.091 0.000 1.205 802 T CA -0.712 61.426 62.100 0.062 0.000 1.009 802 T CB 1.367 70.246 68.868 0.019 0.000 1.368 802 T HN 0.215 nan 8.240 nan 0.000 0.509 803 S N 0.090 115.841 115.700 0.084 0.000 2.419 803 S HA -0.011 4.459 4.470 -0.000 0.000 0.233 803 S C 2.321 176.984 174.600 0.105 0.000 1.016 803 S CA 1.181 59.465 58.200 0.140 0.000 0.974 803 S CB -0.883 62.407 63.200 0.149 0.000 0.786 803 S HN 0.891 nan 8.310 nan 0.000 0.492 804 A N 1.604 124.451 122.820 0.046 0.000 2.015 804 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 804 A C 2.293 179.935 177.584 0.097 0.000 1.163 804 A CA 1.680 53.730 52.037 0.022 0.000 0.646 804 A CB -0.691 18.318 19.000 0.016 0.000 0.806 804 A HN 0.614 nan 8.150 nan 0.000 0.448 805 S N -0.059 115.704 115.700 0.105 0.000 2.406 805 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 805 S C 1.339 176.106 174.600 0.279 0.000 1.020 805 S CA 1.179 59.465 58.200 0.144 0.000 0.965 805 S CB -0.371 62.840 63.200 0.020 0.000 0.798 805 S HN 0.461 nan 8.310 nan 0.000 0.488 806 D N 1.649 122.219 120.400 0.282 0.000 2.144 806 D HA -0.002 4.638 4.640 -0.000 0.000 0.200 806 D C 2.057 178.613 176.300 0.428 0.000 0.978 806 D CA 0.740 54.971 54.000 0.385 0.000 0.833 806 D CB -0.448 40.613 40.800 0.435 0.000 0.961 806 D HN 0.305 nan 8.370 nan 0.000 0.470 807 V N 0.859 120.857 119.914 0.140 0.000 2.343 807 V HA -0.205 3.914 4.120 -0.000 0.000 0.247 807 V C 2.183 178.395 176.094 0.197 0.000 1.051 807 V CA 1.266 63.494 62.300 -0.119 0.000 1.036 807 V CB -0.459 31.118 31.823 -0.410 0.000 0.654 807 V HN 0.403 nan 8.190 nan 0.000 0.451 808 W N 1.184 122.562 121.300 0.130 0.000 2.317 808 W HA -0.250 4.410 4.660 -0.000 0.000 0.318 808 W C 2.560 179.290 176.519 0.353 0.000 1.227 808 W CA 2.360 59.861 57.345 0.259 0.000 1.269 808 W CB -0.646 28.929 29.460 0.192 0.000 1.155 808 W HN 0.338 nan 8.180 nan 0.000 0.484 809 S N -0.107 115.984 115.700 0.651 0.000 2.370 809 S HA -0.290 4.180 4.470 -0.000 0.000 0.226 809 S C 1.496 176.359 174.600 0.438 0.000 1.033 809 S CA 1.790 60.334 58.200 0.573 0.000 1.011 809 S CB -1.182 62.311 63.200 0.487 0.000 0.852 809 S HN 0.439 nan 8.310 nan 0.000 0.457 810 Y N 2.428 122.909 120.300 0.301 0.000 2.165 810 Y HA -0.116 4.434 4.550 -0.000 0.000 0.286 810 Y C 2.401 178.380 175.900 0.132 0.000 1.155 810 Y CA 1.287 59.527 58.100 0.233 0.000 1.164 810 Y CB -0.961 37.682 38.460 0.305 0.000 0.978 810 Y HN 0.227 nan 8.280 nan 0.000 0.513 811 G N 0.800 109.656 108.800 0.094 0.000 2.440 811 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 811 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 811 G C 1.556 176.535 174.900 0.131 0.000 1.154 811 G CA 1.301 46.275 45.100 -0.210 0.000 0.767 811 G HN 0.409 nan 8.290 nan 0.000 0.552 812 I N 0.868 121.674 120.570 0.392 0.000 2.252 812 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 812 I C 2.976 179.259 176.117 0.278 0.000 1.102 812 I CA 0.681 62.178 61.300 0.328 0.000 1.385 812 I CB -1.227 36.853 38.000 0.132 0.000 1.064 812 I HN 0.038 nan 8.210 nan 0.000 0.414 813 V N 1.085 121.112 119.914 0.188 0.000 2.332 813 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 813 V C 2.597 178.652 176.094 -0.065 0.000 1.055 813 V CA 1.478 63.822 62.300 0.073 0.000 1.038 813 V CB -0.757 31.025 31.823 -0.069 0.000 0.651 813 V HN 0.325 nan 8.190 nan 0.000 0.450 814 L N -0.453 120.626 121.223 -0.241 0.000 2.013 814 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 814 L C 2.056 178.924 176.870 -0.003 0.000 1.073 814 L CA 2.283 56.999 54.840 -0.207 0.000 0.753 814 L CB -0.927 40.964 42.059 -0.280 0.000 0.890 814 L HN 0.535 nan 8.230 nan 0.000 0.432 815 W N 0.746 122.018 121.300 -0.048 0.000 2.358 815 W HA -0.177 4.483 4.660 -0.000 0.000 0.303 815 W C 2.407 178.925 176.519 -0.001 0.000 1.208 815 W CA 2.029 59.394 57.345 0.032 0.000 1.274 815 W CB -0.034 29.515 29.460 0.149 0.000 1.138 815 W HN 0.254 nan 8.180 nan 0.000 0.515 816 E N -0.420 119.945 120.200 0.275 0.000 2.085 816 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 816 E C 2.065 178.623 176.600 -0.069 0.000 0.994 816 E CA 1.975 58.456 56.400 0.134 0.000 0.801 816 E CB -0.582 29.273 29.700 0.258 0.000 0.743 816 E HN 0.171 nan 8.360 nan 0.000 0.453 817 V N 1.186 121.049 119.914 -0.085 0.000 2.307 817 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 817 V C 2.191 178.103 176.094 -0.303 0.000 1.045 817 V CA 1.344 63.543 62.300 -0.168 0.000 1.024 817 V CB -0.281 31.458 31.823 -0.140 0.000 0.651 817 V HN 0.336 nan 8.190 nan 0.000 0.449 818 M N -0.300 119.146 119.600 -0.258 0.000 2.460 818 M HA -0.014 4.466 4.480 -0.000 0.000 0.263 818 M C 1.856 177.999 176.300 -0.261 0.000 1.071 818 M CA 1.137 56.285 55.300 -0.253 0.000 1.096 818 M CB -1.114 31.384 32.600 -0.169 0.000 1.408 818 M HN 0.302 nan 8.290 nan 0.000 0.463 819 S N -1.374 114.097 115.700 -0.380 0.000 2.577 819 S HA 0.127 4.597 4.470 -0.000 0.000 0.219 819 S C -0.265 174.325 174.600 -0.017 0.000 0.962 819 S CA -0.449 57.547 58.200 -0.340 0.000 0.921 819 S CB -0.306 62.359 63.200 -0.891 0.000 0.789 819 S HN 0.468 nan 8.310 nan 0.000 0.497 820 Y N 0.941 121.178 120.300 -0.105 0.000 3.305 820 Y HA -0.256 4.294 4.550 -0.000 0.000 0.212 820 Y C 1.230 177.130 175.900 0.001 0.000 1.248 820 Y CA 0.620 58.710 58.100 -0.016 0.000 1.359 820 Y CB -1.982 36.468 38.460 -0.016 0.000 1.407 820 Y HN 0.449 nan 8.280 nan 0.000 0.572 821 G N -0.520 108.325 108.800 0.074 0.000 2.136 821 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.242 821 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.242 821 G C -0.011 174.972 174.900 0.138 0.000 0.989 821 G CA 0.123 45.296 45.100 0.121 0.000 0.682 821 G HN 0.571 nan 8.290 nan 0.000 0.522 822 E N 0.298 120.554 120.200 0.092 0.000 2.418 822 E HA 0.375 4.725 4.350 -0.000 0.000 0.261 822 E C 0.924 177.686 176.600 0.271 0.000 1.070 822 E CA -0.421 56.082 56.400 0.172 0.000 0.931 822 E CB 0.298 30.084 29.700 0.142 0.000 0.954 822 E HN 0.459 nan 8.360 nan 0.000 0.439 823 R N 4.300 124.954 120.500 0.255 0.000 2.347 823 R HA 0.213 4.552 4.340 -0.000 0.000 0.304 823 R C -2.117 174.133 176.300 -0.082 0.000 1.072 823 R CA -1.700 54.502 56.100 0.170 0.000 0.980 823 R CB 0.334 30.733 30.300 0.166 0.000 0.986 823 R HN 0.385 nan 8.270 nan 0.000 0.448 824 P HA -0.047 nan 4.420 nan 0.000 0.263 824 P C -1.069 175.716 177.300 -0.858 0.000 1.195 824 P CA 0.466 63.020 63.100 -0.910 0.000 0.762 824 P CB 0.071 31.202 31.700 -0.949 0.000 0.799 825 Y N 0.712 120.213 120.300 -1.332 0.000 4.604 825 Y HA -0.336 4.214 4.550 -0.000 0.000 0.230 825 Y C 1.252 176.923 175.900 -0.383 0.000 1.066 825 Y CA 0.966 58.484 58.100 -0.970 0.000 1.990 825 Y CB -2.907 35.229 38.460 -0.540 0.000 1.619 825 Y HN 0.462 nan 8.280 nan 0.000 0.649 826 W N -1.262 120.045 121.300 0.013 0.000 2.047 826 W HA -0.385 4.275 4.660 -0.000 0.000 0.283 826 W C 1.354 177.909 176.519 0.059 0.000 1.201 826 W CA 1.193 58.575 57.345 0.061 0.000 1.140 826 W CB -1.413 28.082 29.460 0.058 0.000 0.885 826 W HN 0.269 nan 8.180 nan 0.000 0.538 827 E N 0.833 121.225 120.200 0.321 0.000 2.609 827 E HA 0.233 4.583 4.350 -0.000 0.000 0.208 827 E C 0.521 177.205 176.600 0.140 0.000 1.013 827 E CA -0.267 56.240 56.400 0.179 0.000 1.093 827 E CB -0.171 29.616 29.700 0.143 0.000 1.129 827 E HN 0.052 nan 8.360 nan 0.000 0.450 828 M N 1.154 120.857 119.600 0.170 0.000 2.245 828 M HA -0.036 4.444 4.480 -0.000 0.000 0.335 828 M C 0.763 177.086 176.300 0.038 0.000 1.155 828 M CA 0.496 55.861 55.300 0.109 0.000 1.055 828 M CB 0.519 33.194 32.600 0.124 0.000 1.670 828 M HN -0.029 nan 8.290 nan 0.000 0.447 829 S N 1.978 117.687 115.700 0.016 0.000 2.558 829 S HA -0.039 4.431 4.470 -0.000 0.000 0.293 829 S C 1.080 175.656 174.600 -0.040 0.000 1.292 829 S CA -0.397 57.799 58.200 -0.007 0.000 1.063 829 S CB 0.213 63.405 63.200 -0.012 0.000 0.831 829 S HN 0.681 nan 8.310 nan 0.000 0.499 830 N N 3.274 121.950 118.700 -0.040 0.000 2.094 830 N HA -0.204 4.535 4.740 -0.000 0.000 0.191 830 N C 1.952 177.406 175.510 -0.092 0.000 1.023 830 N CA 2.035 55.042 53.050 -0.072 0.000 0.857 830 N CB -0.349 38.112 38.487 -0.042 0.000 1.013 830 N HN 0.868 nan 8.380 nan 0.000 0.426 831 Q N -0.061 119.701 119.800 -0.064 0.000 2.181 831 Q HA -0.118 4.221 4.340 -0.000 0.000 0.205 831 Q C 0.591 176.542 176.000 -0.082 0.000 0.980 831 Q CA 1.421 57.185 55.803 -0.066 0.000 0.862 831 Q CB -0.125 28.586 28.738 -0.044 0.000 0.905 831 Q HN 0.275 nan 8.270 nan 0.000 0.429 832 D N 0.705 121.056 120.400 -0.082 0.000 2.162 832 D HA -0.048 4.591 4.640 -0.000 0.000 0.203 832 D C 2.138 178.353 176.300 -0.142 0.000 0.967 832 D CA 0.914 54.859 54.000 -0.090 0.000 0.840 832 D CB 0.122 40.884 40.800 -0.063 0.000 0.972 832 D HN 0.147 nan 8.370 nan 0.000 0.482 833 V N 1.520 121.311 119.914 -0.205 0.000 2.287 833 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 833 V C 2.548 178.432 176.094 -0.351 0.000 1.053 833 V CA 1.212 63.270 62.300 -0.403 0.000 1.027 833 V CB -0.383 31.106 31.823 -0.556 0.000 0.646 833 V HN 0.155 nan 8.190 nan 0.000 0.447 834 I N -0.248 120.176 120.570 -0.243 0.000 2.179 834 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 834 I C 2.576 178.611 176.117 -0.136 0.000 1.088 834 I CA 1.874 63.059 61.300 -0.191 0.000 1.357 834 I CB -0.335 37.580 38.000 -0.141 0.000 1.051 834 I HN 0.223 nan 8.210 nan 0.000 0.409 835 K N 1.192 121.529 120.400 -0.104 0.000 2.057 835 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 835 K C 2.084 178.668 176.600 -0.028 0.000 1.050 835 K CA 1.482 57.733 56.287 -0.060 0.000 0.935 835 K CB -0.274 32.196 32.500 -0.051 0.000 0.715 835 K HN 0.272 nan 8.250 nan 0.000 0.439 836 A N 0.102 122.890 122.820 -0.052 0.000 1.877 836 A HA -0.115 4.204 4.320 -0.000 0.000 0.216 836 A C 2.288 179.944 177.584 0.120 0.000 1.186 836 A CA 1.861 53.903 52.037 0.007 0.000 0.620 836 A CB -0.842 18.111 19.000 -0.078 0.000 0.822 836 A HN 0.131 nan 8.150 nan 0.000 0.443 837 V N 0.589 120.509 119.914 0.010 0.000 2.343 837 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 837 V C 2.348 178.477 176.094 0.059 0.000 1.051 837 V CA 2.490 64.820 62.300 0.050 0.000 1.036 837 V CB -0.836 30.965 31.823 -0.036 0.000 0.654 837 V HN 0.730 nan 8.190 nan 0.000 0.451 838 D N 0.279 120.680 120.400 0.002 0.000 2.144 838 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 838 D C 2.055 178.382 176.300 0.045 0.000 0.984 838 D CA 1.332 55.333 54.000 0.001 0.000 0.834 838 D CB -0.121 40.661 40.800 -0.029 0.000 0.955 838 D HN 0.548 nan 8.370 nan 0.000 0.465 839 E N -1.237 119.018 120.200 0.092 0.000 2.478 839 E HA 0.105 4.455 4.350 -0.000 0.000 0.198 839 E C 1.287 177.934 176.600 0.079 0.000 1.046 839 E CA 0.505 56.979 56.400 0.124 0.000 0.870 839 E CB 0.117 29.955 29.700 0.231 0.000 0.818 839 E HN 0.456 nan 8.360 nan 0.000 0.527 840 G N 0.358 109.204 108.800 0.077 0.000 2.179 840 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 840 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 840 G C -0.187 174.683 174.900 -0.050 0.000 0.990 840 G CA -0.390 44.711 45.100 0.002 0.000 0.646 840 G HN 0.209 nan 8.290 nan 0.000 0.517 841 Y N 1.425 121.756 120.300 0.052 0.000 2.411 841 Y HA 0.650 5.200 4.550 -0.000 0.000 0.333 841 Y C 1.254 177.176 175.900 0.038 0.000 1.186 841 Y CA 0.044 58.177 58.100 0.056 0.000 1.381 841 Y CB 0.618 39.111 38.460 0.054 0.000 1.273 841 Y HN 0.080 nan 8.280 nan 0.000 0.546 842 R N 2.036 122.638 120.500 0.171 0.000 2.808 842 R HA 0.439 4.778 4.340 -0.000 0.000 0.272 842 R C -1.200 175.066 176.300 -0.056 0.000 0.995 842 R CA -1.323 54.767 56.100 -0.017 0.000 0.917 842 R CB 1.443 31.791 30.300 0.080 0.000 1.217 842 R HN 0.661 nan 8.270 nan 0.000 0.471 843 L N 3.802 124.743 121.223 -0.470 0.000 2.514 843 L HA 0.118 4.458 4.340 -0.000 0.000 0.280 843 L C -1.619 175.356 176.870 0.174 0.000 1.223 843 L CA -0.992 53.540 54.840 -0.513 0.000 0.864 843 L CB 0.117 41.293 42.059 -1.472 0.000 1.118 843 L HN 0.239 nan 8.230 nan 0.000 0.494 844 P HA 0.222 nan 4.420 nan 0.000 0.276 844 P C -2.677 174.787 177.300 0.273 0.000 1.252 844 P CA -1.985 61.305 63.100 0.318 0.000 0.802 844 P CB 0.063 31.937 31.700 0.289 0.000 1.035 845 P HA 0.198 nan 4.420 nan 0.000 0.267 845 P C -2.367 174.886 177.300 -0.079 0.000 1.205 845 P CA -1.061 61.733 63.100 -0.510 0.000 0.765 845 P CB -1.137 30.073 31.700 -0.817 0.000 0.828 846 P HA 0.095 nan 4.420 nan 0.000 0.269 846 P C 0.449 177.703 177.300 -0.077 0.000 1.217 846 P CA -0.069 62.947 63.100 -0.140 0.000 0.783 846 P CB 0.312 31.829 31.700 -0.305 0.000 0.898 847 M N 2.349 121.920 119.600 -0.049 0.000 2.248 847 M HA -0.056 4.424 4.480 -0.000 0.000 0.345 847 M C -0.091 176.198 176.300 -0.018 0.000 1.243 847 M CA 0.901 56.185 55.300 -0.027 0.000 1.090 847 M CB -0.281 32.307 32.600 -0.019 0.000 1.683 847 M HN 0.412 nan 8.290 nan 0.000 0.450 848 D N 1.770 122.160 120.400 -0.017 0.000 2.911 848 D HA -0.190 4.450 4.640 -0.000 0.000 0.227 848 D C -0.302 175.999 176.300 0.001 0.000 1.164 848 D CA 0.555 54.552 54.000 -0.004 0.000 0.782 848 D CB -1.947 38.858 40.800 0.008 0.000 1.094 848 D HN 0.684 nan 8.370 nan 0.000 0.425 849 C N 1.238 120.528 119.300 -0.016 0.000 2.576 849 C HA 0.317 4.777 4.460 -0.000 0.000 0.401 849 C C -1.851 173.147 174.990 0.014 0.000 1.314 849 C CA -1.446 57.569 59.018 -0.005 0.000 1.855 849 C CB -0.056 27.674 27.740 -0.018 0.000 2.537 849 C HN 0.055 nan 8.230 nan 0.000 0.578 850 P HA 0.089 nan 4.420 nan 0.000 0.264 850 P C 0.271 177.605 177.300 0.056 0.000 1.183 850 P CA 0.586 63.705 63.100 0.032 0.000 0.763 850 P CB 0.518 32.234 31.700 0.027 0.000 0.807 851 A N 4.450 127.303 122.820 0.054 0.000 1.917 851 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 851 A C 2.164 179.790 177.584 0.070 0.000 1.182 851 A CA 2.324 54.409 52.037 0.079 0.000 0.633 851 A CB -1.654 17.380 19.000 0.056 0.000 0.819 851 A HN 0.555 nan 8.150 nan 0.000 0.448 852 A N -0.516 122.325 122.820 0.036 0.000 1.940 852 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 852 A C 2.167 179.752 177.584 0.002 0.000 1.176 852 A CA 1.673 53.718 52.037 0.013 0.000 0.631 852 A CB -0.535 18.469 19.000 0.008 0.000 0.814 852 A HN 0.503 nan 8.150 nan 0.000 0.446 853 L N -2.818 118.419 121.223 0.022 0.000 2.162 853 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 853 L C 2.532 179.407 176.870 0.009 0.000 1.086 853 L CA 1.062 55.905 54.840 0.005 0.000 0.778 853 L CB -0.516 41.552 42.059 0.015 0.000 0.928 853 L HN 0.503 nan 8.230 nan 0.000 0.446 854 Y N 1.153 121.416 120.300 -0.061 0.000 2.200 854 Y HA -0.307 4.243 4.550 -0.000 0.000 0.290 854 Y C 2.749 178.581 175.900 -0.114 0.000 1.137 854 Y CA 1.804 59.866 58.100 -0.064 0.000 1.163 854 Y CB -0.220 38.242 38.460 0.003 0.000 0.988 854 Y HN 0.146 nan 8.280 nan 0.000 0.518 855 Q N 0.121 119.849 119.800 -0.121 0.000 2.096 855 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 855 Q C 2.169 178.007 176.000 -0.271 0.000 0.982 855 Q CA 1.944 57.628 55.803 -0.198 0.000 0.850 855 Q CB -0.792 27.896 28.738 -0.083 0.000 0.901 855 Q HN 0.525 nan 8.270 nan 0.000 0.422 856 L N -0.440 120.650 121.223 -0.221 0.000 2.046 856 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 856 L C 2.021 178.635 176.870 -0.425 0.000 1.077 856 L CA 1.849 56.548 54.840 -0.234 0.000 0.747 856 L CB -0.515 41.468 42.059 -0.127 0.000 0.896 856 L HN 0.367 nan 8.230 nan 0.000 0.432 857 M N -1.291 117.949 119.600 -0.600 0.000 2.065 857 M HA -0.268 4.212 4.480 -0.000 0.000 0.259 857 M C 2.221 177.665 176.300 -1.428 0.000 1.069 857 M CA 1.957 56.534 55.300 -1.205 0.000 1.110 857 M CB -0.601 31.247 32.600 -1.254 0.000 1.328 857 M HN 0.259 nan 8.290 nan 0.000 0.405 858 L N -0.101 120.563 121.223 -0.932 0.000 2.042 858 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 858 L C 2.038 178.697 176.870 -0.351 0.000 1.076 858 L CA 1.107 55.635 54.840 -0.520 0.000 0.749 858 L CB -0.990 40.825 42.059 -0.407 0.000 0.893 858 L HN 0.321 nan 8.230 nan 0.000 0.432 859 D N -0.374 119.817 120.400 -0.347 0.000 2.117 859 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 859 D C 2.253 178.414 176.300 -0.232 0.000 0.987 859 D CA 1.316 55.181 54.000 -0.226 0.000 0.829 859 D CB -0.433 40.254 40.800 -0.189 0.000 0.961 859 D HN 0.364 nan 8.370 nan 0.000 0.460 860 C N 0.274 119.345 119.300 -0.382 0.000 2.419 860 C HA -0.125 4.335 4.460 -0.000 0.000 0.281 860 C C 1.579 176.417 174.990 -0.254 0.000 1.336 860 C CA -0.041 58.776 59.018 -0.336 0.000 1.770 860 C CB -0.968 26.507 27.740 -0.441 0.000 1.929 860 C HN 0.435 nan 8.230 nan 0.000 0.509 861 W N 0.733 121.769 121.300 -0.440 0.000 3.305 861 W HA 0.296 4.956 4.660 -0.000 0.000 0.392 861 W C 0.492 176.933 176.519 -0.130 0.000 1.121 861 W CA -0.624 56.274 57.345 -0.744 0.000 1.909 861 W CB -1.158 27.740 29.460 -0.935 0.000 1.065 861 W HN 0.377 nan 8.180 nan 0.000 0.714 862 Q N 1.012 120.911 119.800 0.165 0.000 2.330 862 Q HA -0.058 4.282 4.340 -0.000 0.000 0.279 862 Q C 1.672 177.852 176.000 0.299 0.000 1.024 862 Q CA 0.402 56.311 55.803 0.178 0.000 0.900 862 Q CB 1.329 30.118 28.738 0.085 0.000 1.221 862 Q HN 0.244 nan 8.270 nan 0.000 0.396 863 K N 1.910 122.445 120.400 0.225 0.000 2.032 863 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 863 K C 0.271 176.942 176.600 0.119 0.000 1.048 863 K CA 1.216 57.612 56.287 0.181 0.000 0.927 863 K CB 0.217 32.781 32.500 0.107 0.000 0.712 863 K HN 0.535 nan 8.250 nan 0.000 0.441 864 D N 0.553 121.008 120.400 0.092 0.000 2.336 864 D HA -0.017 4.623 4.640 -0.000 0.000 0.249 864 D C 0.936 177.278 176.300 0.070 0.000 1.213 864 D CA -0.142 53.895 54.000 0.062 0.000 0.870 864 D CB 0.909 41.734 40.800 0.042 0.000 1.076 864 D HN 0.289 nan 8.370 nan 0.000 0.483 865 R N 3.207 123.743 120.500 0.060 0.000 2.152 865 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 865 R C 0.905 177.226 176.300 0.034 0.000 1.117 865 R CA 1.332 57.467 56.100 0.059 0.000 0.981 865 R CB -0.459 29.859 30.300 0.031 0.000 0.870 865 R HN 0.339 nan 8.270 nan 0.000 0.451 866 N N 0.407 119.122 118.700 0.025 0.000 2.453 866 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 866 N C 0.655 176.168 175.510 0.005 0.000 1.041 866 N CA 0.757 53.814 53.050 0.012 0.000 0.900 866 N CB 0.001 38.496 38.487 0.012 0.000 0.961 866 N HN 0.323 nan 8.380 nan 0.000 0.443 867 N N 0.515 119.223 118.700 0.013 0.000 2.353 867 N HA 0.054 4.794 4.740 -0.000 0.000 0.185 867 N C -0.167 175.336 175.510 -0.011 0.000 1.098 867 N CA 0.222 53.274 53.050 0.002 0.000 0.872 867 N CB 0.386 38.880 38.487 0.011 0.000 0.970 867 N HN 0.213 nan 8.380 nan 0.000 0.467 868 R N 1.449 121.944 120.500 -0.008 0.000 2.582 868 R HA 0.223 4.563 4.340 -0.000 0.000 0.271 868 R C -2.049 174.202 176.300 -0.083 0.000 1.078 868 R CA -1.162 54.914 56.100 -0.040 0.000 1.127 868 R CB 0.020 30.312 30.300 -0.014 0.000 1.038 868 R HN 0.066 nan 8.270 nan 0.000 0.500 869 P HA 0.055 nan 4.420 nan 0.000 0.272 869 P C -0.927 176.255 177.300 -0.197 0.000 1.230 869 P CA -0.178 62.839 63.100 -0.138 0.000 0.788 869 P CB 0.648 32.259 31.700 -0.148 0.000 0.949 870 K N 1.044 121.352 120.400 -0.153 0.000 2.107 870 K HA 0.190 4.510 4.320 -0.000 0.000 0.251 870 K C 1.269 177.752 176.600 -0.195 0.000 1.012 870 K CA -0.439 55.749 56.287 -0.164 0.000 0.920 870 K CB -0.163 32.305 32.500 -0.053 0.000 1.033 870 K HN 0.316 nan 8.250 nan 0.000 0.478 871 F N 1.030 120.925 119.950 -0.092 0.000 2.161 871 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 871 F C 2.392 178.120 175.800 -0.121 0.000 1.089 871 F CA 1.479 59.389 58.000 -0.150 0.000 1.282 871 F CB -0.178 38.733 39.000 -0.147 0.000 1.010 871 F HN 0.724 nan 8.300 nan 0.000 0.485 872 E N -0.009 120.249 120.200 0.097 0.000 2.118 872 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 872 E C 2.055 178.661 176.600 0.010 0.000 0.992 872 E CA 1.365 57.794 56.400 0.049 0.000 0.804 872 E CB -0.069 29.657 29.700 0.043 0.000 0.741 872 E HN 0.532 nan 8.360 nan 0.000 0.458 873 Q N -0.009 119.781 119.800 -0.018 0.000 2.119 873 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 873 Q C 2.313 178.283 176.000 -0.049 0.000 0.972 873 Q CA 1.237 57.018 55.803 -0.037 0.000 0.847 873 Q CB -0.002 28.704 28.738 -0.054 0.000 0.903 873 Q HN 0.401 nan 8.270 nan 0.000 0.433 874 I N 0.003 120.527 120.570 -0.076 0.000 2.226 874 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 874 I C 2.171 178.260 176.117 -0.045 0.000 1.100 874 I CA 0.855 62.100 61.300 -0.091 0.000 1.374 874 I CB -0.263 37.614 38.000 -0.204 0.000 1.057 874 I HN 0.037 nan 8.210 nan 0.000 0.413 875 V N 0.170 120.068 119.914 -0.026 0.000 2.343 875 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 875 V C 2.527 178.622 176.094 0.001 0.000 1.051 875 V CA 2.193 64.491 62.300 -0.004 0.000 1.036 875 V CB -0.621 31.208 31.823 0.010 0.000 0.654 875 V HN 0.380 nan 8.190 nan 0.000 0.451 876 S N -0.118 115.581 115.700 -0.003 0.000 2.368 876 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 876 S C 1.881 176.478 174.600 -0.005 0.000 1.030 876 S CA 1.658 59.856 58.200 -0.002 0.000 0.999 876 S CB -0.359 62.839 63.200 -0.004 0.000 0.844 876 S HN 0.505 nan 8.310 nan 0.000 0.459 877 I N 1.302 121.866 120.570 -0.011 0.000 2.179 877 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 877 I C 2.034 178.151 176.117 -0.000 0.000 1.088 877 I CA 1.168 62.462 61.300 -0.011 0.000 1.357 877 I CB -0.336 37.651 38.000 -0.022 0.000 1.051 877 I HN 0.227 nan 8.210 nan 0.000 0.409 878 L N -0.091 121.137 121.223 0.008 0.000 2.093 878 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 878 L C 2.107 178.984 176.870 0.013 0.000 1.085 878 L CA 1.018 55.870 54.840 0.019 0.000 0.755 878 L CB -0.681 41.401 42.059 0.038 0.000 0.904 878 L HN 0.231 nan 8.230 nan 0.000 0.435 879 D N 0.455 120.861 120.400 0.009 0.000 2.149 879 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 879 D C 2.182 178.485 176.300 0.005 0.000 0.990 879 D CA 1.185 55.190 54.000 0.007 0.000 0.839 879 D CB -0.011 40.792 40.800 0.005 0.000 0.948 879 D HN 0.265 nan 8.370 nan 0.000 0.460 880 K N 0.092 120.494 120.400 0.003 0.000 2.097 880 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 880 K C 2.294 178.896 176.600 0.004 0.000 1.049 880 K CA 0.509 56.798 56.287 0.002 0.000 0.933 880 K CB -0.080 32.419 32.500 -0.001 0.000 0.717 880 K HN 0.165 nan 8.250 nan 0.000 0.442 881 L N 0.680 121.906 121.223 0.005 0.000 2.093 881 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 881 L C 2.275 179.150 176.870 0.008 0.000 1.085 881 L CA 0.944 55.788 54.840 0.007 0.000 0.755 881 L CB -0.347 41.718 42.059 0.009 0.000 0.904 881 L HN 0.157 nan 8.230 nan 0.000 0.435 882 I N -0.603 119.972 120.570 0.008 0.000 2.252 882 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 882 I C 2.724 178.845 176.117 0.006 0.000 1.102 882 I CA 1.234 62.538 61.300 0.007 0.000 1.385 882 I CB -0.244 37.759 38.000 0.006 0.000 1.064 882 I HN 0.179 nan 8.210 nan 0.000 0.414 883 R N 0.309 120.812 120.500 0.005 0.000 2.153 883 R HA -0.063 4.276 4.340 -0.000 0.000 0.218 883 R C 0.619 176.922 176.300 0.004 0.000 1.072 883 R CA 0.714 56.816 56.100 0.004 0.000 0.990 883 R CB -0.091 30.211 30.300 0.003 0.000 0.889 883 R HN 0.188 nan 8.270 nan 0.000 0.452 884 N N 0.304 119.007 118.700 0.005 0.000 2.813 884 N HA 0.125 4.865 4.740 -0.000 0.000 0.282 884 N C -2.112 173.403 175.510 0.007 0.000 1.748 884 N CA -1.985 51.069 53.050 0.006 0.000 0.860 884 N CB 1.098 39.588 38.487 0.005 0.000 1.204 884 N HN -0.135 nan 8.380 nan 0.000 0.490 885 P HA -0.052 nan 4.420 nan 0.000 0.221 885 P C 1.398 178.705 177.300 0.012 0.000 1.145 885 P CA 0.810 63.916 63.100 0.011 0.000 0.795 885 P CB 0.087 31.795 31.700 0.012 0.000 0.775 886 G N 0.315 109.121 108.800 0.010 0.000 2.475 886 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 886 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 886 G C 1.720 176.626 174.900 0.010 0.000 1.125 886 G CA 0.853 45.959 45.100 0.010 0.000 0.755 886 G HN 0.230 nan 8.290 nan 0.000 0.565 887 S N 0.392 116.098 115.700 0.009 0.000 2.402 887 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 887 S C 2.114 176.721 174.600 0.012 0.000 1.030 887 S CA 0.824 59.030 58.200 0.009 0.000 1.003 887 S CB -0.195 63.010 63.200 0.008 0.000 0.813 887 S HN 0.362 nan 8.310 nan 0.000 0.477 888 L N 0.775 122.006 121.223 0.014 0.000 2.551 888 L HA 0.033 4.373 4.340 -0.000 0.000 0.228 888 L C 2.012 178.892 176.870 0.017 0.000 1.153 888 L CA 0.730 55.581 54.840 0.017 0.000 0.851 888 L CB -0.314 41.756 42.059 0.018 0.000 0.959 888 L HN 0.207 nan 8.230 nan 0.000 0.451 889 K N 0.414 120.823 120.400 0.015 0.000 2.366 889 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 889 K C 0.627 177.235 176.600 0.013 0.000 1.044 889 K CA 0.462 56.757 56.287 0.014 0.000 0.973 889 K CB 0.133 32.640 32.500 0.012 0.000 0.767 889 K HN 0.274 nan 8.250 nan 0.000 0.475 890 I N 3.234 123.813 120.570 0.014 0.000 2.421 890 I HA 0.008 4.178 4.170 -0.000 0.000 0.291 890 I C -0.175 175.953 176.117 0.019 0.000 1.089 890 I CA -0.184 61.125 61.300 0.016 0.000 1.354 890 I CB 0.287 38.297 38.000 0.016 0.000 1.413 890 I HN -0.067 nan 8.210 nan 0.000 0.513 891 I N 5.913 126.493 120.570 0.015 0.000 2.392 891 I HA 0.252 4.422 4.170 -0.000 0.000 0.295 891 I C 0.969 177.093 176.117 0.012 0.000 0.985 891 I CA -0.380 60.928 61.300 0.013 0.000 1.221 891 I CB 1.299 39.303 38.000 0.006 0.000 1.366 891 I HN 0.484 nan 8.210 nan 0.000 0.467 901 L N 2.467 123.841 121.223 0.252 0.000 2.395 901 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 901 L C -0.055 177.040 176.870 0.374 0.000 1.133 901 L CA -0.734 54.291 54.840 0.308 0.000 0.812 901 L CB 0.653 42.879 42.059 0.277 0.000 1.125 901 L HN 0.424 nan 8.230 nan 0.000 0.452 902 L N 3.368 124.794 121.223 0.339 0.000 2.307 902 L HA 0.357 4.696 4.340 -0.000 0.000 0.284 902 L C -0.356 176.593 176.870 0.131 0.000 1.023 902 L CA -0.854 54.142 54.840 0.260 0.000 0.810 902 L CB 1.847 44.041 42.059 0.225 0.000 1.231 902 L HN 0.374 nan 8.230 nan 0.000 0.423 903 L N 3.583 124.740 121.223 -0.110 0.000 2.313 903 L HA 0.233 4.573 4.340 -0.000 0.000 0.282 903 L C -0.449 176.317 176.870 -0.173 0.000 1.092 903 L CA 0.265 54.816 54.840 -0.483 0.000 0.831 903 L CB 0.467 42.100 42.059 -0.711 0.000 1.159 903 L HN 0.636 nan 8.230 nan 0.000 0.442 904 D N 2.105 122.430 120.400 -0.124 0.000 2.772 904 D HA 0.191 4.831 4.640 -0.000 0.000 0.326 904 D C -0.404 175.869 176.300 -0.044 0.000 1.207 904 D CA -0.522 53.452 54.000 -0.042 0.000 0.777 904 D CB 0.306 41.119 40.800 0.021 0.000 1.169 904 D HN 0.407 nan 8.370 nan 0.000 0.506 905 Q N 1.391 121.142 119.800 -0.082 0.000 2.337 905 Q HA 0.357 4.696 4.340 -0.000 0.000 0.270 905 Q C 0.024 176.010 176.000 -0.023 0.000 1.002 905 Q CA 0.479 56.253 55.803 -0.048 0.000 0.888 905 Q CB 0.440 29.139 28.738 -0.065 0.000 1.222 905 Q HN 0.379 nan 8.270 nan 0.000 0.400 906 S N 0.000 115.696 115.700 -0.006 0.000 2.498 906 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 906 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 906 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 906 S HN 0.000 nan 8.310 nan 0.000 0.517