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 3dpt_1_A DATA FIRST_RESID 631 DATA SEQUENCE SWIKVKEKLV EATTAQRYLN RTEVEKICND SGITDPGERK TLLGYLNNLG DATA SEQUENCE IVLYFEALDL SEIYVLDPHW VTIGVYRIIN SSKTKNGHLN TSALGYILNE DATA SEQUENCE EQIRXXXXXX XXXXKFTYTL LEQRYLLDIM KQFELCYDEG KGLFIIPSNL DATA SEQUENCE PTQIDNEPEI TEGEPLRFIM KYDYLPSTII PRLMIAMQHQ ILDRMQWRYG DATA SEQUENCE MVLKSQDHEG ALAKVVAETK DSTITIAIQG EPRCKREYLS IIWYEIKKIN DATA SEQUENCE ANFTNLDVKE FIPLPGHPDE LVEYKELLGL EKMGRDEYVS GKLEKVFSVS DATA SEQUENCE KMLDSVIS 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 631 S HA 0.000 nan 4.470 nan 0.000 0.327 631 S C 0.000 174.750 174.600 0.250 0.000 1.055 631 S CA 0.000 58.303 58.200 0.171 0.000 1.107 631 S CB 0.000 63.323 63.200 0.205 0.000 0.593 632 W N 3.063 124.363 121.300 0.000 0.000 2.381 632 W HA 0.211 4.872 4.660 0.002 0.000 0.301 632 W C 1.966 178.486 176.519 0.001 0.000 1.205 632 W CA 0.612 57.958 57.345 0.002 0.000 1.285 632 W CB -0.853 28.607 29.460 0.000 0.000 1.133 632 W HN 0.320 nan 8.180 nan 0.000 0.521 633 I N 0.828 121.529 120.570 0.218 0.000 2.118 633 I HA -0.402 3.769 4.170 0.002 0.000 0.241 633 I C 2.695 178.854 176.117 0.070 0.000 1.070 633 I CA 2.553 63.922 61.300 0.116 0.000 1.327 633 I CB -1.270 36.779 38.000 0.083 0.000 1.034 633 I HN 0.031 nan 8.210 nan 0.000 0.405 634 K N 0.533 120.972 120.400 0.065 0.000 2.063 634 K HA -0.151 4.170 4.320 0.002 0.000 0.208 634 K C 2.007 178.615 176.600 0.013 0.000 1.048 634 K CA 2.110 58.418 56.287 0.035 0.000 0.928 634 K CB -1.602 30.919 32.500 0.035 0.000 0.713 634 K HN 0.266 nan 8.250 nan 0.000 0.442 635 V N 1.532 121.448 119.914 0.003 0.000 2.295 635 V HA -0.290 3.831 4.120 0.002 0.000 0.246 635 V C 2.644 178.705 176.094 -0.055 0.000 1.049 635 V CA 2.315 64.585 62.300 -0.050 0.000 1.024 635 V CB -0.449 31.298 31.823 -0.128 0.000 0.648 635 V HN 0.737 nan 8.190 nan 0.000 0.447 636 K N 0.525 120.901 120.400 -0.039 0.000 2.020 636 K HA -0.288 4.033 4.320 0.002 0.000 0.212 636 K C 2.106 178.701 176.600 -0.008 0.000 1.050 636 K CA 2.402 58.675 56.287 -0.024 0.000 0.929 636 K CB -0.262 32.247 32.500 0.014 0.000 0.714 636 K HN 0.590 nan 8.250 nan 0.000 0.443 637 E N 0.420 120.622 120.200 0.004 0.000 2.077 637 E HA -0.167 4.184 4.350 0.002 0.000 0.193 637 E C 2.190 178.787 176.600 -0.004 0.000 0.989 637 E CA 1.398 57.801 56.400 0.005 0.000 0.800 637 E CB 0.049 29.755 29.700 0.010 0.000 0.746 637 E HN 0.316 nan 8.360 nan 0.000 0.452 638 K N 0.485 120.879 120.400 -0.009 0.000 2.057 638 K HA -0.127 4.194 4.320 0.002 0.000 0.207 638 K C 2.240 178.829 176.600 -0.018 0.000 1.049 638 K CA 0.925 57.204 56.287 -0.015 0.000 0.931 638 K CB -0.138 32.351 32.500 -0.018 0.000 0.714 638 K HN 0.131 nan 8.250 nan 0.000 0.440 639 L N 0.527 121.737 121.223 -0.022 0.000 2.056 639 L HA -0.166 4.175 4.340 0.002 0.000 0.207 639 L C 2.358 179.226 176.870 -0.004 0.000 1.078 639 L CA 0.695 55.524 54.840 -0.019 0.000 0.749 639 L CB -0.334 41.703 42.059 -0.036 0.000 0.901 639 L HN -0.031 nan 8.230 nan 0.000 0.433 640 V N 0.265 120.179 119.914 0.000 0.000 2.261 640 V HA -0.307 3.814 4.120 0.002 0.000 0.246 640 V C 3.048 179.148 176.094 0.009 0.000 1.047 640 V CA 2.345 64.653 62.300 0.013 0.000 1.015 640 V CB -1.090 30.742 31.823 0.015 0.000 0.642 640 V HN 0.619 nan 8.190 nan 0.000 0.446 641 E N 0.035 120.234 120.200 -0.001 0.000 2.097 641 E HA -0.277 4.074 4.350 0.002 0.000 0.196 641 E C 2.184 178.773 176.600 -0.017 0.000 1.000 641 E CA 2.151 58.546 56.400 -0.008 0.000 0.804 641 E CB -0.922 28.771 29.700 -0.012 0.000 0.740 641 E HN 0.728 nan 8.360 nan 0.000 0.454 642 A N 0.925 123.732 122.820 -0.021 0.000 1.854 642 A HA -0.050 4.271 4.320 0.002 0.000 0.214 642 A C 2.816 180.374 177.584 -0.043 0.000 1.192 642 A CA 2.944 54.959 52.037 -0.036 0.000 0.611 642 A CB -0.963 18.016 19.000 -0.034 0.000 0.832 642 A HN 0.699 nan 8.150 nan 0.000 0.442 643 T N -2.806 111.739 114.554 -0.014 0.000 2.881 643 T HA -0.133 4.218 4.350 0.002 0.000 0.270 643 T C 1.767 176.475 174.700 0.012 0.000 1.068 643 T CA 2.031 64.133 62.100 0.003 0.000 1.131 643 T CB -0.929 67.972 68.868 0.054 0.000 0.871 643 T HN 0.327 nan 8.240 nan 0.000 0.479 644 T N 2.078 116.644 114.554 0.020 0.000 2.668 644 T HA 0.119 4.470 4.350 0.002 0.000 0.262 644 T C 2.474 177.160 174.700 -0.023 0.000 1.045 644 T CA 1.319 63.438 62.100 0.031 0.000 1.152 644 T CB -0.850 68.033 68.868 0.026 0.000 0.864 644 T HN 0.599 nan 8.240 nan 0.000 0.419 645 A N 1.628 124.416 122.820 -0.053 0.000 1.828 645 A HA -0.034 4.287 4.320 0.002 0.000 0.215 645 A C 1.374 178.872 177.584 -0.143 0.000 1.203 645 A CA 0.967 52.952 52.037 -0.086 0.000 0.614 645 A CB -0.693 18.261 19.000 -0.076 0.000 0.844 645 A HN 0.571 nan 8.150 nan 0.000 0.445 646 Q N -1.244 118.457 119.800 -0.166 0.000 2.492 646 Q HA 0.260 4.601 4.340 0.002 0.000 0.238 646 Q C 0.796 176.610 176.000 -0.310 0.000 1.045 646 Q CA -0.210 55.434 55.803 -0.265 0.000 0.934 646 Q CB 0.466 29.045 28.738 -0.265 0.000 1.276 646 Q HN 0.438 nan 8.270 nan 0.000 0.521 647 R N -0.049 120.138 120.500 -0.522 0.000 2.200 647 R HA 0.015 4.356 4.340 0.002 0.000 0.208 647 R C -0.271 175.763 176.300 -0.442 0.000 1.033 647 R CA 0.770 56.524 56.100 -0.578 0.000 1.000 647 R CB 0.297 29.999 30.300 -0.997 0.000 0.906 647 R HN 0.573 nan 8.270 nan 0.000 0.462 648 Y N -3.220 116.847 120.300 -0.389 0.000 2.713 648 Y HA 0.541 5.092 4.550 0.002 0.000 0.335 648 Y C -1.458 174.348 175.900 -0.156 0.000 1.222 648 Y CA -1.711 56.242 58.100 -0.246 0.000 1.061 648 Y CB 1.012 39.279 38.460 -0.320 0.000 1.314 648 Y HN -0.342 nan 8.280 nan 0.000 0.453 649 L N 2.359 123.679 121.223 0.162 0.000 2.341 649 L HA 0.566 4.907 4.340 0.002 0.000 0.267 649 L C -0.786 176.197 176.870 0.188 0.000 1.009 649 L CA -1.113 53.786 54.840 0.098 0.000 0.819 649 L CB 2.084 44.180 42.059 0.061 0.000 1.323 649 L HN 0.865 nan 8.230 nan 0.000 0.425 650 N N 0.014 118.777 118.700 0.105 0.000 2.476 650 N HA 0.272 5.013 4.740 0.002 0.000 0.275 650 N C 0.574 176.070 175.510 -0.023 0.000 1.190 650 N CA -0.846 52.252 53.050 0.080 0.000 0.977 650 N CB 0.816 39.322 38.487 0.032 0.000 1.200 650 N HN 0.528 nan 8.380 nan 0.000 0.515 651 R N -0.433 119.939 120.500 -0.214 0.000 2.133 651 R HA -0.232 4.109 4.340 0.002 0.000 0.245 651 R C 1.740 177.871 176.300 -0.282 0.000 1.137 651 R CA 2.910 58.670 56.100 -0.568 0.000 0.947 651 R CB -1.298 28.607 30.300 -0.659 0.000 0.865 651 R HN 0.909 nan 8.270 nan 0.000 0.437 652 T N -2.027 112.426 114.554 -0.168 0.000 2.788 652 T HA -0.098 4.253 4.350 0.002 0.000 0.268 652 T C 1.642 176.297 174.700 -0.075 0.000 1.044 652 T CA 1.497 63.533 62.100 -0.107 0.000 1.139 652 T CB -0.345 68.477 68.868 -0.077 0.000 0.867 652 T HN 0.484 nan 8.240 nan 0.000 0.454 653 E N 0.611 120.775 120.200 -0.060 0.000 2.085 653 E HA -0.080 4.271 4.350 0.002 0.000 0.194 653 E C 2.402 178.984 176.600 -0.029 0.000 0.994 653 E CA 1.316 57.693 56.400 -0.039 0.000 0.801 653 E CB -0.298 29.384 29.700 -0.029 0.000 0.743 653 E HN 0.384 nan 8.360 nan 0.000 0.453 654 V N 1.380 121.284 119.914 -0.017 0.000 2.307 654 V HA -0.241 3.880 4.120 0.002 0.000 0.245 654 V C 2.036 178.115 176.094 -0.026 0.000 1.045 654 V CA 1.843 64.148 62.300 0.008 0.000 1.024 654 V CB -0.473 31.418 31.823 0.114 0.000 0.651 654 V HN 0.230 nan 8.190 nan 0.000 0.449 655 E N 0.511 120.679 120.200 -0.054 0.000 2.085 655 E HA -0.265 4.086 4.350 0.002 0.000 0.194 655 E C 2.502 179.077 176.600 -0.041 0.000 0.994 655 E CA 1.848 58.216 56.400 -0.053 0.000 0.801 655 E CB -0.309 29.348 29.700 -0.072 0.000 0.743 655 E HN 0.686 nan 8.360 nan 0.000 0.453 656 K N 1.307 121.683 120.400 -0.040 0.000 2.032 656 K HA -0.166 4.155 4.320 0.002 0.000 0.209 656 K C 1.856 178.439 176.600 -0.028 0.000 1.048 656 K CA 1.712 57.980 56.287 -0.032 0.000 0.927 656 K CB -1.114 31.366 32.500 -0.032 0.000 0.712 656 K HN 0.116 nan 8.250 nan 0.000 0.441 657 I N 0.476 121.028 120.570 -0.030 0.000 2.226 657 I HA -0.314 3.857 4.170 0.002 0.000 0.245 657 I C 2.673 178.770 176.117 -0.034 0.000 1.100 657 I CA 1.204 62.486 61.300 -0.030 0.000 1.374 657 I CB -0.360 37.621 38.000 -0.031 0.000 1.057 657 I HN 0.442 nan 8.210 nan 0.000 0.413 658 C N 0.877 120.152 119.300 -0.043 0.000 2.432 658 C HA -0.136 4.325 4.460 0.002 0.000 0.277 658 C C 2.650 177.625 174.990 -0.024 0.000 1.249 658 C CA 0.762 59.751 59.018 -0.048 0.000 1.725 658 C CB -1.432 26.272 27.740 -0.059 0.000 2.028 658 C HN 0.560 nan 8.230 nan 0.000 0.477 659 N N 1.526 120.215 118.700 -0.019 0.000 2.043 659 N HA -0.133 4.608 4.740 0.002 0.000 0.193 659 N C 1.150 176.658 175.510 -0.004 0.000 1.037 659 N CA 1.586 54.631 53.050 -0.008 0.000 0.851 659 N CB -0.797 37.683 38.487 -0.011 0.000 1.027 659 N HN 0.514 nan 8.380 nan 0.000 0.422 660 D N 0.662 121.057 120.400 -0.009 0.000 2.158 660 D HA -0.071 4.570 4.640 0.002 0.000 0.197 660 D C 1.136 177.438 176.300 0.002 0.000 0.995 660 D CA 1.035 55.032 54.000 -0.005 0.000 0.846 660 D CB -0.293 40.501 40.800 -0.010 0.000 0.941 660 D HN 0.155 nan 8.370 nan 0.000 0.456 661 S N -1.325 114.376 115.700 0.002 0.000 2.634 661 S HA 0.367 4.839 4.470 0.002 0.000 0.221 661 S C 1.558 176.178 174.600 0.034 0.000 0.952 661 S CA 0.395 58.604 58.200 0.014 0.000 0.930 661 S CB 0.904 64.107 63.200 0.004 0.000 0.780 661 S HN 0.462 nan 8.310 nan 0.000 0.498 662 G N 1.836 110.654 108.800 0.029 0.000 2.279 662 G HA2 -0.227 3.734 3.960 0.002 0.000 0.223 662 G HA3 -0.227 3.734 3.960 0.002 0.000 0.223 662 G C 0.149 175.081 174.900 0.053 0.000 1.015 662 G CA -0.423 44.703 45.100 0.044 0.000 0.621 662 G HN 0.513 nan 8.290 nan 0.000 0.506 663 I N 3.380 123.981 120.570 0.051 0.000 2.372 663 I HA 0.247 4.418 4.170 0.002 0.000 0.298 663 I C 1.897 178.029 176.117 0.026 0.000 1.137 663 I CA 0.843 62.176 61.300 0.055 0.000 1.314 663 I CB 0.808 38.821 38.000 0.021 0.000 1.444 663 I HN 0.366 nan 8.210 nan 0.000 0.541 664 T N -0.065 114.511 114.554 0.035 0.000 3.034 664 T HA 0.013 4.364 4.350 0.002 0.000 0.248 664 T C 0.802 175.516 174.700 0.023 0.000 1.040 664 T CA -0.188 61.925 62.100 0.021 0.000 1.107 664 T CB 0.122 69.002 68.868 0.021 0.000 0.932 664 T HN 0.433 nan 8.240 nan 0.000 0.474 665 D N 3.715 124.138 120.400 0.038 0.000 2.401 665 D HA 0.091 4.733 4.640 0.002 0.000 0.254 665 D C -1.147 175.173 176.300 0.034 0.000 1.192 665 D CA -1.583 52.441 54.000 0.040 0.000 0.885 665 D CB 1.803 42.637 40.800 0.057 0.000 1.147 665 D HN 0.100 nan 8.370 nan 0.000 0.478 666 P HA -0.140 nan 4.420 nan 0.000 0.216 666 P C 1.296 178.616 177.300 0.034 0.000 1.150 666 P CA 0.977 64.093 63.100 0.026 0.000 0.837 666 P CB 0.167 31.883 31.700 0.026 0.000 0.786 667 G N 0.520 109.345 108.800 0.042 0.000 2.511 667 G HA2 -0.290 3.671 3.960 0.002 0.000 0.216 667 G HA3 -0.290 3.671 3.960 0.002 0.000 0.216 667 G C 1.674 176.611 174.900 0.062 0.000 1.218 667 G CA 1.070 46.200 45.100 0.051 0.000 0.788 667 G HN 0.326 nan 8.290 nan 0.000 0.560 668 E N 0.088 120.340 120.200 0.086 0.000 2.065 668 E HA -0.260 4.091 4.350 0.002 0.000 0.201 668 E C 2.483 179.123 176.600 0.066 0.000 1.016 668 E CA 1.367 57.850 56.400 0.138 0.000 0.818 668 E CB -0.209 29.601 29.700 0.183 0.000 0.749 668 E HN 0.402 nan 8.360 nan 0.000 0.453 669 R N 0.181 120.684 120.500 0.005 0.000 2.113 669 R HA -0.254 4.087 4.340 0.002 0.000 0.244 669 R C 2.651 178.872 176.300 -0.132 0.000 1.142 669 R CA 2.833 58.884 56.100 -0.081 0.000 0.953 669 R CB -0.398 29.873 30.300 -0.048 0.000 0.860 669 R HN 0.146 nan 8.270 nan 0.000 0.438 670 K N -0.166 120.192 120.400 -0.070 0.000 2.057 670 K HA -0.147 4.174 4.320 0.002 0.000 0.207 670 K C 2.019 178.536 176.600 -0.139 0.000 1.049 670 K CA 2.098 58.329 56.287 -0.094 0.000 0.931 670 K CB -1.643 30.869 32.500 0.020 0.000 0.714 670 K HN 0.673 nan 8.250 nan 0.000 0.440 671 T N -0.683 113.829 114.554 -0.070 0.000 2.857 671 T HA -0.080 4.271 4.350 0.002 0.000 0.266 671 T C 2.051 176.691 174.700 -0.100 0.000 1.048 671 T CA 1.322 63.368 62.100 -0.090 0.000 1.139 671 T CB -0.252 68.654 68.868 0.064 0.000 0.874 671 T HN 0.314 nan 8.240 nan 0.000 0.455 672 L N 1.125 122.271 121.223 -0.129 0.000 2.013 672 L HA 0.078 4.419 4.340 0.002 0.000 0.212 672 L C 2.358 179.026 176.870 -0.336 0.000 1.073 672 L CA 1.766 56.350 54.840 -0.427 0.000 0.753 672 L CB -0.822 40.720 42.059 -0.861 0.000 0.890 672 L HN 0.355 nan 8.230 nan 0.000 0.432 673 L N -0.632 120.350 121.223 -0.402 0.000 2.141 673 L HA -0.070 4.271 4.340 0.002 0.000 0.209 673 L C 2.562 179.217 176.870 -0.358 0.000 1.094 673 L CA 0.963 55.490 54.840 -0.522 0.000 0.763 673 L CB -1.391 40.062 42.059 -1.009 0.000 0.908 673 L HN 0.482 nan 8.230 nan 0.000 0.437 674 G N -0.710 107.928 108.800 -0.270 0.000 2.418 674 G HA2 -0.278 3.683 3.960 0.002 0.000 0.217 674 G HA3 -0.278 3.683 3.960 0.002 0.000 0.217 674 G C 1.389 176.199 174.900 -0.149 0.000 1.158 674 G CA 0.684 45.690 45.100 -0.156 0.000 0.771 674 G HN 0.334 nan 8.290 nan 0.000 0.545 675 Y N 0.216 120.512 120.300 -0.006 0.000 2.286 675 Y HA 0.137 4.688 4.550 0.002 0.000 0.293 675 Y C 2.801 178.704 175.900 0.005 0.000 1.124 675 Y CA 0.114 58.233 58.100 0.031 0.000 1.178 675 Y CB -0.059 38.459 38.460 0.096 0.000 1.010 675 Y HN 0.038 nan 8.280 nan 0.000 0.536 676 L N 0.020 121.299 121.223 0.092 0.000 2.042 676 L HA -0.275 4.066 4.340 0.002 0.000 0.210 676 L C 2.163 179.054 176.870 0.035 0.000 1.076 676 L CA 1.792 56.650 54.840 0.030 0.000 0.749 676 L CB -0.610 41.415 42.059 -0.057 0.000 0.893 676 L HN 0.318 nan 8.230 nan 0.000 0.432 677 N N 0.312 119.023 118.700 0.018 0.000 2.058 677 N HA -0.211 4.530 4.740 0.002 0.000 0.191 677 N C 1.683 177.220 175.510 0.044 0.000 1.037 677 N CA 1.460 54.515 53.050 0.010 0.000 0.848 677 N CB -0.080 38.407 38.487 0.001 0.000 1.021 677 N HN 0.122 nan 8.380 nan 0.000 0.422 678 N N -0.039 118.705 118.700 0.075 0.000 2.272 678 N HA -0.089 4.652 4.740 0.002 0.000 0.185 678 N C 0.965 176.535 175.510 0.100 0.000 1.014 678 N CA 0.724 53.834 53.050 0.100 0.000 0.870 678 N CB -0.117 38.461 38.487 0.152 0.000 0.975 678 N HN 0.406 nan 8.380 nan 0.000 0.433 679 L N -0.975 120.309 121.223 0.102 0.000 2.607 679 L HA 0.225 4.566 4.340 0.002 0.000 0.228 679 L C 1.118 178.027 176.870 0.065 0.000 1.123 679 L CA 0.019 54.909 54.840 0.083 0.000 0.890 679 L CB -0.067 42.046 42.059 0.090 0.000 1.103 679 L HN 0.084 nan 8.230 nan 0.000 0.468 680 G N 0.648 109.486 108.800 0.064 0.000 2.225 680 G HA2 -0.314 3.647 3.960 0.002 0.000 0.267 680 G HA3 -0.314 3.647 3.960 0.002 0.000 0.267 680 G C 0.752 175.692 174.900 0.067 0.000 1.024 680 G CA 0.769 45.908 45.100 0.065 0.000 0.784 680 G HN 0.418 nan 8.290 nan 0.000 0.507 681 I N -1.534 119.069 120.570 0.057 0.000 2.339 681 I HA 0.199 4.370 4.170 0.002 0.000 0.245 681 I C 1.075 177.225 176.117 0.054 0.000 1.096 681 I CA 0.880 62.211 61.300 0.051 0.000 1.408 681 I CB 0.234 38.258 38.000 0.040 0.000 1.092 681 I HN 0.126 nan 8.210 nan 0.000 0.423 682 V N 1.726 121.664 119.914 0.041 0.000 2.808 682 V HA 0.378 4.499 4.120 0.002 0.000 0.308 682 V C -0.673 175.434 176.094 0.022 0.000 1.099 682 V CA -0.710 61.615 62.300 0.043 0.000 0.920 682 V CB 2.677 34.508 31.823 0.013 0.000 1.014 682 V HN 0.011 nan 8.190 nan 0.000 0.425 683 L N 5.120 126.365 121.223 0.037 0.000 2.334 683 L HA 0.579 4.920 4.340 0.002 0.000 0.277 683 L C -1.145 175.627 176.870 -0.164 0.000 1.075 683 L CA -0.575 54.211 54.840 -0.090 0.000 0.804 683 L CB 1.227 43.280 42.059 -0.010 0.000 1.174 683 L HN 0.751 nan 8.230 nan 0.000 0.438 684 Y N 3.300 123.225 120.300 -0.625 0.000 2.323 684 Y HA 0.406 4.957 4.550 0.002 0.000 0.322 684 Y C -1.702 173.809 175.900 -0.649 0.000 1.133 684 Y CA -1.050 56.730 58.100 -0.534 0.000 1.093 684 Y CB 1.109 39.348 38.460 -0.368 0.000 1.203 684 Y HN 0.302 nan 8.280 nan 0.000 0.427 685 F N 4.674 124.299 119.950 -0.542 0.000 2.307 685 F HA 0.459 4.987 4.527 0.002 0.000 0.369 685 F C 1.136 176.575 175.800 -0.601 0.000 1.076 685 F CA 0.058 57.775 58.000 -0.471 0.000 1.149 685 F CB 1.121 39.962 39.000 -0.265 0.000 1.410 685 F HN 0.793 nan 8.300 nan 0.000 0.481 686 E N 1.644 121.507 120.200 -0.562 0.000 2.265 686 E HA -0.059 4.292 4.350 0.002 0.000 0.196 686 E C 1.974 178.478 176.600 -0.160 0.000 0.996 686 E CA 1.283 57.442 56.400 -0.402 0.000 0.832 686 E CB -0.317 29.220 29.700 -0.272 0.000 0.756 686 E HN 0.655 nan 8.360 nan 0.000 0.491 687 A N -0.564 122.187 122.820 -0.115 0.000 2.132 687 A HA 0.373 4.694 4.320 0.002 0.000 0.213 687 A C 2.268 179.803 177.584 -0.082 0.000 1.154 687 A CA 0.897 52.883 52.037 -0.085 0.000 0.753 687 A CB 0.051 18.994 19.000 -0.094 0.000 0.826 687 A HN 0.429 nan 8.150 nan 0.000 0.469 688 L N -1.923 119.256 121.223 -0.072 0.000 2.262 688 L HA 0.119 4.460 4.340 0.002 0.000 0.197 688 L C 0.539 177.441 176.870 0.052 0.000 1.073 688 L CA 0.554 55.373 54.840 -0.034 0.000 0.800 688 L CB -0.217 41.785 42.059 -0.096 0.000 0.987 688 L HN 0.342 nan 8.230 nan 0.000 0.470 689 D N 0.903 121.335 120.400 0.053 0.000 2.737 689 D HA -0.181 4.460 4.640 0.002 0.000 0.238 689 D C -0.961 175.466 176.300 0.211 0.000 1.157 689 D CA 0.331 54.388 54.000 0.096 0.000 0.694 689 D CB -0.672 40.168 40.800 0.066 0.000 1.021 689 D HN -0.143 nan 8.370 nan 0.000 0.420 690 L N 1.293 122.674 121.223 0.263 0.000 2.305 690 L HA 0.410 4.752 4.340 0.002 0.000 0.284 690 L C 1.516 178.539 176.870 0.255 0.000 1.013 690 L CA -0.116 54.857 54.840 0.222 0.000 0.819 690 L CB 1.512 43.691 42.059 0.200 0.000 1.227 690 L HN 0.070 nan 8.230 nan 0.000 0.417 691 S N 1.870 117.665 115.700 0.158 0.000 2.370 691 S HA -0.150 4.321 4.470 0.002 0.000 0.226 691 S C 1.481 176.118 174.600 0.061 0.000 1.033 691 S CA 1.638 59.874 58.200 0.059 0.000 1.011 691 S CB -0.007 63.183 63.200 -0.017 0.000 0.852 691 S HN 0.760 nan 8.310 nan 0.000 0.457 692 E N 0.616 120.849 120.200 0.055 0.000 2.077 692 E HA -0.106 4.246 4.350 0.002 0.000 0.193 692 E C 0.506 177.135 176.600 0.048 0.000 0.989 692 E CA 0.860 57.291 56.400 0.051 0.000 0.800 692 E CB -0.228 29.492 29.700 0.034 0.000 0.746 692 E HN 0.520 nan 8.360 nan 0.000 0.452 693 I N 0.683 121.210 120.570 -0.071 0.000 2.750 693 I HA 0.141 4.312 4.170 0.002 0.000 0.279 693 I C -0.012 176.063 176.117 -0.070 0.000 1.206 693 I CA -0.474 60.625 61.300 -0.336 0.000 1.101 693 I CB 0.561 37.962 38.000 -0.998 0.000 1.431 693 I HN -0.139 nan 8.210 nan 0.000 0.551 694 Y N 4.264 124.559 120.300 -0.009 0.000 2.314 694 Y HA 0.371 4.923 4.550 0.002 0.000 0.294 694 Y C 0.701 176.714 175.900 0.188 0.000 1.139 694 Y CA 0.614 58.780 58.100 0.110 0.000 1.162 694 Y CB 0.742 39.264 38.460 0.103 0.000 1.121 694 Y HN 0.114 nan 8.280 nan 0.000 0.529 695 V N 1.914 121.957 119.914 0.216 0.000 2.604 695 V HA 0.405 4.526 4.120 0.002 0.000 0.305 695 V C -1.121 175.070 176.094 0.160 0.000 1.043 695 V CA -0.820 61.558 62.300 0.131 0.000 0.888 695 V CB 1.809 33.695 31.823 0.106 0.000 0.995 695 V HN 0.017 nan 8.190 nan 0.000 0.429 696 L N 2.671 123.996 121.223 0.170 0.000 2.354 696 L HA 0.576 4.917 4.340 0.002 0.000 0.264 696 L C -0.339 176.678 176.870 0.246 0.000 1.008 696 L CA -0.505 54.486 54.840 0.252 0.000 0.819 696 L CB 1.670 43.966 42.059 0.395 0.000 1.339 696 L HN 0.602 nan 8.230 nan 0.000 0.420 697 D N 2.068 122.642 120.400 0.289 0.000 2.371 697 D HA 0.173 4.814 4.640 0.002 0.000 0.256 697 D C -1.805 174.727 176.300 0.387 0.000 1.193 697 D CA -1.502 52.679 54.000 0.303 0.000 0.881 697 D CB 1.422 42.414 40.800 0.320 0.000 1.143 697 D HN 0.186 nan 8.370 nan 0.000 0.473 698 P HA -0.193 nan 4.420 nan 0.000 0.215 698 P C 0.965 178.461 177.300 0.325 0.000 1.157 698 P CA 1.291 64.562 63.100 0.286 0.000 0.874 698 P CB 0.039 31.864 31.700 0.208 0.000 0.790 699 H N -2.214 116.987 119.070 0.218 0.000 2.352 699 H HA -0.177 4.380 4.556 0.002 0.000 0.299 699 H C 1.868 177.317 175.328 0.202 0.000 1.097 699 H CA 1.824 57.975 56.048 0.171 0.000 1.311 699 H CB -0.996 28.878 29.762 0.186 0.000 1.377 699 H HN 0.147 nan 8.280 nan 0.000 0.504 700 W N 0.173 121.616 121.300 0.238 0.000 2.355 700 W HA -0.173 4.488 4.660 0.002 0.000 0.309 700 W C 2.197 178.863 176.519 0.245 0.000 1.206 700 W CA 1.955 59.468 57.345 0.281 0.000 1.284 700 W CB -0.629 29.084 29.460 0.423 0.000 1.145 700 W HN 0.008 nan 8.180 nan 0.000 0.502 701 V N 0.649 120.765 119.914 0.336 0.000 2.261 701 V HA -0.371 3.750 4.120 0.002 0.000 0.246 701 V C 2.279 178.366 176.094 -0.012 0.000 1.047 701 V CA 2.634 65.010 62.300 0.126 0.000 1.015 701 V CB -1.533 30.501 31.823 0.352 0.000 0.642 701 V HN 0.227 nan 8.190 nan 0.000 0.446 702 T N 0.347 114.919 114.554 0.029 0.000 2.635 702 T HA -0.213 4.138 4.350 0.002 0.000 0.267 702 T C 1.841 176.463 174.700 -0.130 0.000 1.040 702 T CA 2.110 64.194 62.100 -0.026 0.000 1.156 702 T CB -0.385 68.475 68.868 -0.012 0.000 0.863 702 T HN 0.322 nan 8.240 nan 0.000 0.430 703 I N 1.169 121.557 120.570 -0.305 0.000 2.208 703 I HA -0.168 4.003 4.170 0.002 0.000 0.245 703 I C 2.841 178.814 176.117 -0.241 0.000 1.097 703 I CA 1.338 62.424 61.300 -0.358 0.000 1.363 703 I CB -0.812 36.787 38.000 -0.668 0.000 1.051 703 I HN 0.348 nan 8.210 nan 0.000 0.413 704 G N 0.627 109.230 108.800 -0.328 0.000 2.545 704 G HA2 -0.303 3.658 3.960 0.002 0.000 0.217 704 G HA3 -0.303 3.658 3.960 0.002 0.000 0.217 704 G C 1.777 176.468 174.900 -0.348 0.000 1.218 704 G CA 1.532 46.298 45.100 -0.557 0.000 0.787 704 G HN 0.396 nan 8.290 nan 0.000 0.571 705 V N -1.062 118.728 119.914 -0.207 0.000 2.515 705 V HA -0.095 4.026 4.120 0.002 0.000 0.250 705 V C 2.304 178.355 176.094 -0.071 0.000 1.058 705 V CA 2.066 64.290 62.300 -0.127 0.000 1.064 705 V CB -0.744 31.049 31.823 -0.050 0.000 0.675 705 V HN 0.447 nan 8.190 nan 0.000 0.461 706 Y N 1.546 121.754 120.300 -0.154 0.000 2.181 706 Y HA -0.143 4.408 4.550 0.001 0.000 0.288 706 Y C 2.777 178.599 175.900 -0.129 0.000 1.146 706 Y CA 2.290 60.316 58.100 -0.124 0.000 1.164 706 Y CB -0.171 38.215 38.460 -0.124 0.000 0.982 706 Y HN 0.140 nan 8.280 nan 0.000 0.515 707 R N 0.110 120.629 120.500 0.033 0.000 2.091 707 R HA -0.177 4.164 4.340 0.002 0.000 0.238 707 R C 2.217 178.428 176.300 -0.149 0.000 1.136 707 R CA 2.053 58.117 56.100 -0.059 0.000 0.959 707 R CB -0.561 29.684 30.300 -0.092 0.000 0.856 707 R HN 0.442 nan 8.270 nan 0.000 0.437 708 I N 0.518 120.985 120.570 -0.173 0.000 2.179 708 I HA -0.281 3.890 4.170 0.002 0.000 0.242 708 I C 2.302 178.327 176.117 -0.154 0.000 1.088 708 I CA 1.379 62.581 61.300 -0.162 0.000 1.357 708 I CB -0.226 37.666 38.000 -0.180 0.000 1.051 708 I HN 0.109 nan 8.210 nan 0.000 0.409 709 I N 0.651 121.113 120.570 -0.181 0.000 2.394 709 I HA -0.250 3.921 4.170 0.002 0.000 0.251 709 I C 1.185 177.162 176.117 -0.233 0.000 1.136 709 I CA 1.626 62.814 61.300 -0.187 0.000 1.425 709 I CB -0.311 37.578 38.000 -0.186 0.000 1.079 709 I HN 0.274 nan 8.210 nan 0.000 0.425 710 N N -0.455 118.044 118.700 -0.334 0.000 2.230 710 N HA 0.037 4.778 4.740 0.002 0.000 0.202 710 N C 0.351 175.753 175.510 -0.179 0.000 1.119 710 N CA -0.138 52.715 53.050 -0.329 0.000 0.851 710 N CB 0.421 38.541 38.487 -0.612 0.000 0.990 710 N HN 0.043 nan 8.380 nan 0.000 0.497 711 S N 0.014 115.637 115.700 -0.129 0.000 2.572 711 S HA 0.028 4.499 4.470 0.002 0.000 0.279 711 S C 1.610 176.189 174.600 -0.035 0.000 1.341 711 S CA -0.305 57.859 58.200 -0.059 0.000 1.043 711 S CB 0.657 63.836 63.200 -0.036 0.000 0.887 711 S HN 0.386 nan 8.310 nan 0.000 0.516 712 S N 3.833 119.534 115.700 0.002 0.000 2.419 712 S HA -0.054 4.417 4.470 0.002 0.000 0.233 712 S C 1.243 175.845 174.600 0.003 0.000 1.016 712 S CA 0.735 58.938 58.200 0.006 0.000 0.974 712 S CB -0.363 62.855 63.200 0.030 0.000 0.786 712 S HN 0.805 nan 8.310 nan 0.000 0.492 713 K N 1.406 121.818 120.400 0.021 0.000 2.487 713 K HA 0.061 4.382 4.320 0.002 0.000 0.192 713 K C 0.926 177.525 176.600 -0.002 0.000 1.027 713 K CA 1.103 57.396 56.287 0.010 0.000 1.054 713 K CB -0.087 32.429 32.500 0.028 0.000 0.824 713 K HN 0.756 nan 8.250 nan 0.000 0.510 714 T N -4.224 110.320 114.554 -0.016 0.000 3.275 714 T HA 0.171 4.522 4.350 0.002 0.000 0.298 714 T C 1.490 176.171 174.700 -0.031 0.000 0.988 714 T CA -0.180 61.910 62.100 -0.018 0.000 0.936 714 T CB 0.575 69.422 68.868 -0.036 0.000 1.159 714 T HN 0.043 nan 8.240 nan 0.000 0.519 715 K N 1.836 122.212 120.400 -0.039 0.000 2.362 715 K HA 0.116 4.437 4.320 0.002 0.000 0.200 715 K C 1.460 178.030 176.600 -0.050 0.000 1.046 715 K CA 1.309 57.568 56.287 -0.047 0.000 0.952 715 K CB -0.960 31.515 32.500 -0.042 0.000 0.753 715 K HN 0.668 nan 8.250 nan 0.000 0.466 716 N N -1.792 116.874 118.700 -0.057 0.000 2.200 716 N HA 0.296 5.037 4.740 0.002 0.000 0.224 716 N C 0.793 176.280 175.510 -0.039 0.000 1.179 716 N CA 0.508 53.507 53.050 -0.085 0.000 0.877 716 N CB 1.289 39.680 38.487 -0.161 0.000 1.072 716 N HN 0.475 nan 8.380 nan 0.000 0.519 717 G N 0.431 109.248 108.800 0.030 0.000 2.157 717 G HA2 -0.253 3.708 3.960 0.002 0.000 0.248 717 G HA3 -0.253 3.708 3.960 0.002 0.000 0.248 717 G C -0.430 174.619 174.900 0.248 0.000 0.979 717 G CA -0.221 44.944 45.100 0.107 0.000 0.650 717 G HN 0.509 nan 8.290 nan 0.000 0.529 718 H N -1.041 118.000 119.070 -0.048 0.000 2.466 718 H HA 0.567 5.125 4.556 0.002 0.000 0.338 718 H C -0.756 174.551 175.328 -0.034 0.000 1.091 718 H CA -0.809 55.212 56.048 -0.045 0.000 1.207 718 H CB 2.196 31.937 29.762 -0.036 0.000 1.466 718 H HN 0.211 nan 8.280 nan 0.000 0.493 719 L N 3.587 124.848 121.223 0.064 0.000 2.343 719 L HA 0.334 4.675 4.340 0.002 0.000 0.278 719 L C -0.863 176.021 176.870 0.023 0.000 0.996 719 L CA -0.624 54.230 54.840 0.023 0.000 0.831 719 L CB 1.186 43.233 42.059 -0.020 0.000 1.232 719 L HN 0.475 nan 8.230 nan 0.000 0.413 720 N N 1.901 120.607 118.700 0.010 0.000 2.442 720 N HA 0.223 4.964 4.740 0.002 0.000 0.265 720 N C 1.089 176.576 175.510 -0.037 0.000 1.138 720 N CA 0.626 53.677 53.050 0.002 0.000 0.956 720 N CB 1.372 39.859 38.487 -0.000 0.000 1.067 720 N HN 0.786 nan 8.380 nan 0.000 0.474 721 T N -1.676 112.850 114.554 -0.046 0.000 2.995 721 T HA -0.159 4.192 4.350 0.002 0.000 0.269 721 T C 1.848 176.511 174.700 -0.062 0.000 1.091 721 T CA 1.116 63.150 62.100 -0.111 0.000 1.128 721 T CB -0.286 68.499 68.868 -0.137 0.000 0.891 721 T HN 0.468 nan 8.240 nan 0.000 0.492 722 S N 2.493 118.177 115.700 -0.027 0.000 2.382 722 S HA 0.104 4.575 4.470 0.002 0.000 0.228 722 S C 2.380 176.979 174.600 -0.003 0.000 1.027 722 S CA 0.637 58.830 58.200 -0.011 0.000 0.991 722 S CB -0.839 62.358 63.200 -0.005 0.000 0.823 722 S HN 0.669 nan 8.310 nan 0.000 0.469 723 A N 1.441 124.256 122.820 -0.008 0.000 2.168 723 A HA 0.302 4.623 4.320 0.002 0.000 0.215 723 A C 2.096 179.711 177.584 0.052 0.000 1.152 723 A CA 0.534 52.584 52.037 0.021 0.000 0.716 723 A CB -0.799 18.203 19.000 0.003 0.000 0.794 723 A HN 0.537 nan 8.150 nan 0.000 0.465 724 L N -0.658 120.560 121.223 -0.009 0.000 2.051 724 L HA -0.253 4.088 4.340 0.002 0.000 0.214 724 L C 2.800 179.673 176.870 0.004 0.000 1.076 724 L CA 1.359 56.175 54.840 -0.039 0.000 0.758 724 L CB -0.744 41.260 42.059 -0.092 0.000 0.890 724 L HN 0.514 nan 8.230 nan 0.000 0.433 725 G N -1.212 107.616 108.800 0.046 0.000 2.480 725 G HA2 -0.381 3.581 3.960 0.002 0.000 0.216 725 G HA3 -0.381 3.581 3.960 0.002 0.000 0.216 725 G C 1.367 176.326 174.900 0.098 0.000 1.200 725 G CA 1.097 46.242 45.100 0.076 0.000 0.782 725 G HN 0.378 nan 8.290 nan 0.000 0.554 726 Y N 1.366 121.668 120.300 0.003 0.000 2.014 726 Y HA -0.231 4.320 4.550 0.001 0.000 0.272 726 Y C 2.733 178.632 175.900 -0.002 0.000 1.164 726 Y CA 2.037 60.140 58.100 0.005 0.000 1.114 726 Y CB -0.422 38.036 38.460 -0.003 0.000 0.961 726 Y HN 0.196 nan 8.280 nan 0.000 0.489 727 I N -0.125 120.494 120.570 0.082 0.000 2.145 727 I HA -0.385 3.786 4.170 0.002 0.000 0.244 727 I C 2.348 178.393 176.117 -0.120 0.000 1.075 727 I CA 1.820 63.098 61.300 -0.036 0.000 1.332 727 I CB -0.468 37.534 38.000 0.004 0.000 1.033 727 I HN 0.312 nan 8.210 nan 0.000 0.410 728 L N -0.214 120.951 121.223 -0.097 0.000 2.341 728 L HA -0.049 4.292 4.340 0.002 0.000 0.214 728 L C 1.810 178.708 176.870 0.046 0.000 1.115 728 L CA 0.787 55.561 54.840 -0.110 0.000 0.820 728 L CB -0.236 41.700 42.059 -0.205 0.000 0.944 728 L HN 0.327 nan 8.230 nan 0.000 0.452 729 N N -1.451 117.259 118.700 0.016 0.000 2.419 729 N HA 0.025 4.766 4.740 0.002 0.000 0.216 729 N C 1.286 176.771 175.510 -0.041 0.000 1.118 729 N CA 0.427 53.510 53.050 0.056 0.000 0.850 729 N CB 0.656 39.199 38.487 0.094 0.000 1.292 729 N HN 0.268 nan 8.380 nan 0.000 0.467 730 E N 0.737 120.822 120.200 -0.190 0.000 2.290 730 E HA 0.096 4.447 4.350 0.002 0.000 0.199 730 E C 0.150 176.503 176.600 -0.413 0.000 0.912 730 E CA -0.100 56.133 56.400 -0.277 0.000 0.924 730 E CB 0.850 30.375 29.700 -0.292 0.000 0.901 730 E HN 0.208 nan 8.360 nan 0.000 0.487 731 E N 1.152 120.957 120.200 -0.657 0.000 2.413 731 E HA 0.027 4.378 4.350 0.002 0.000 0.263 731 E C -0.377 176.112 176.600 -0.185 0.000 1.015 731 E CA 0.036 56.135 56.400 -0.501 0.000 0.916 731 E CB 0.553 29.992 29.700 -0.435 0.000 0.947 731 E HN 0.105 nan 8.360 nan 0.000 0.440 732 Q N 4.984 124.728 119.800 -0.094 0.000 2.490 732 Q HA 0.323 4.664 4.340 0.002 0.000 0.226 732 Q C -0.377 175.618 176.000 -0.008 0.000 1.132 732 Q CA 0.033 55.817 55.803 -0.031 0.000 0.928 732 Q CB -0.392 28.343 28.738 -0.006 0.000 1.299 732 Q HN 0.476 nan 8.270 nan 0.000 0.528 733 I N 1.972 122.542 120.570 0.001 0.000 2.339 733 I HA 0.635 4.806 4.170 0.002 0.000 0.290 733 I C 1.043 177.200 176.117 0.066 0.000 0.994 733 I CA -0.736 60.582 61.300 0.030 0.000 1.191 733 I CB 1.552 39.571 38.000 0.032 0.000 1.343 733 I HN 0.744 nan 8.210 nan 0.000 0.458 746 F N 1.469 121.440 119.950 0.036 0.000 2.426 746 F HA 0.497 5.025 4.527 0.001 0.000 0.348 746 F C 0.986 176.725 175.800 -0.102 0.000 1.124 746 F CA -0.898 57.090 58.000 -0.020 0.000 1.008 746 F CB 2.499 41.500 39.000 0.003 0.000 1.139 746 F HN 0.190 nan 8.300 nan 0.000 0.452 747 T N 2.663 117.199 114.554 -0.030 0.000 2.899 747 T HA 0.377 4.728 4.350 0.002 0.000 0.284 747 T C -1.264 173.318 174.700 -0.197 0.000 1.004 747 T CA -0.130 61.963 62.100 -0.013 0.000 1.043 747 T CB 0.534 69.415 68.868 0.022 0.000 1.013 747 T HN 0.303 nan 8.240 nan 0.000 0.518 748 Y N 1.095 121.526 120.300 0.219 0.000 2.315 748 Y HA 0.319 4.870 4.550 0.001 0.000 0.324 748 Y C 0.931 176.936 175.900 0.176 0.000 1.062 748 Y CA -1.146 57.100 58.100 0.243 0.000 1.159 748 Y CB 1.120 39.645 38.460 0.109 0.000 1.145 748 Y HN 0.708 nan 8.280 nan 0.000 0.442 749 T N -1.113 113.630 114.554 0.314 0.000 2.726 749 T HA 0.126 4.477 4.350 0.002 0.000 0.294 749 T C 1.169 175.983 174.700 0.191 0.000 1.013 749 T CA -0.610 61.615 62.100 0.209 0.000 0.996 749 T CB 0.862 69.835 68.868 0.173 0.000 1.016 749 T HN 0.614 nan 8.240 nan 0.000 0.529 750 L N 0.732 122.033 121.223 0.130 0.000 1.990 750 L HA -0.036 4.306 4.340 0.002 0.000 0.213 750 L C 2.505 179.437 176.870 0.104 0.000 1.072 750 L CA 1.697 56.596 54.840 0.098 0.000 0.755 750 L CB -0.938 41.163 42.059 0.071 0.000 0.889 750 L HN 0.779 nan 8.230 nan 0.000 0.432 751 L N -1.004 120.288 121.223 0.116 0.000 2.083 751 L HA -0.210 4.131 4.340 0.002 0.000 0.209 751 L C 2.484 179.457 176.870 0.172 0.000 1.083 751 L CA 1.419 56.331 54.840 0.121 0.000 0.752 751 L CB -0.632 41.489 42.059 0.103 0.000 0.899 751 L HN 0.364 nan 8.230 nan 0.000 0.433 752 E N -0.178 120.167 120.200 0.241 0.000 2.110 752 E HA -0.252 4.099 4.350 0.002 0.000 0.193 752 E C 2.237 179.007 176.600 0.283 0.000 0.988 752 E CA 1.070 57.699 56.400 0.382 0.000 0.804 752 E CB -0.073 30.015 29.700 0.648 0.000 0.745 752 E HN 0.541 nan 8.360 nan 0.000 0.458 753 Q N 0.402 120.311 119.800 0.182 0.000 2.061 753 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 753 Q C 2.282 178.270 176.000 -0.020 0.000 0.984 753 Q CA 1.312 57.129 55.803 0.024 0.000 0.846 753 Q CB -0.199 28.544 28.738 0.009 0.000 0.902 753 Q HN 0.132 nan 8.270 nan 0.000 0.421 754 R N -0.322 120.194 120.500 0.026 0.000 2.081 754 R HA -0.205 4.136 4.340 0.002 0.000 0.235 754 R C 2.121 178.424 176.300 0.004 0.000 1.131 754 R CA 1.355 57.452 56.100 -0.005 0.000 0.960 754 R CB -0.252 30.065 30.300 0.029 0.000 0.856 754 R HN 0.286 nan 8.270 nan 0.000 0.436 755 Y N 0.492 120.763 120.300 -0.047 0.000 2.181 755 Y HA -0.237 4.314 4.550 0.002 0.000 0.288 755 Y C 1.824 177.641 175.900 -0.138 0.000 1.146 755 Y CA 1.432 59.489 58.100 -0.072 0.000 1.164 755 Y CB -0.191 38.264 38.460 -0.008 0.000 0.982 755 Y HN 0.057 nan 8.280 nan 0.000 0.515 756 L N -0.092 121.126 121.223 -0.008 0.000 2.043 756 L HA -0.286 4.055 4.340 0.002 0.000 0.212 756 L C 2.418 179.145 176.870 -0.238 0.000 1.075 756 L CA 1.616 56.359 54.840 -0.162 0.000 0.752 756 L CB -1.212 40.703 42.059 -0.240 0.000 0.891 756 L HN 0.324 nan 8.230 nan 0.000 0.432 757 L N -0.983 120.103 121.223 -0.229 0.000 2.042 757 L HA -0.271 4.070 4.340 0.002 0.000 0.210 757 L C 2.233 178.972 176.870 -0.218 0.000 1.076 757 L CA 1.455 56.147 54.840 -0.245 0.000 0.749 757 L CB -0.619 41.252 42.059 -0.312 0.000 0.893 757 L HN 0.311 nan 8.230 nan 0.000 0.432 758 D N 0.112 120.343 120.400 -0.282 0.000 2.123 758 D HA -0.185 4.456 4.640 0.002 0.000 0.196 758 D C 2.204 178.200 176.300 -0.507 0.000 0.992 758 D CA 1.223 55.008 54.000 -0.359 0.000 0.833 758 D CB -0.122 40.410 40.800 -0.446 0.000 0.954 758 D HN 0.314 nan 8.370 nan 0.000 0.455 759 I N 0.375 120.551 120.570 -0.657 0.000 2.163 759 I HA -0.286 3.885 4.170 0.002 0.000 0.243 759 I C 2.532 178.350 176.117 -0.499 0.000 1.085 759 I CA 0.915 61.728 61.300 -0.812 0.000 1.347 759 I CB -0.204 37.382 38.000 -0.690 0.000 1.044 759 I HN 0.001 nan 8.210 nan 0.000 0.408 760 M N 0.109 119.561 119.600 -0.246 0.000 2.080 760 M HA -0.244 4.238 4.480 0.002 0.000 0.260 760 M C 2.338 178.614 176.300 -0.039 0.000 1.068 760 M CA 1.898 57.158 55.300 -0.067 0.000 1.109 760 M CB -0.460 32.108 32.600 -0.054 0.000 1.342 760 M HN 0.128 nan 8.290 nan 0.000 0.405 761 K N -0.059 120.298 120.400 -0.071 0.000 2.002 761 K HA -0.238 4.083 4.320 0.002 0.000 0.209 761 K C 2.014 178.557 176.600 -0.094 0.000 1.048 761 K CA 1.696 57.965 56.287 -0.029 0.000 0.930 761 K CB -0.337 32.157 32.500 -0.009 0.000 0.714 761 K HN 0.197 nan 8.250 nan 0.000 0.438 762 Q N 0.535 120.192 119.800 -0.237 0.000 2.118 762 Q HA -0.191 4.151 4.340 0.002 0.000 0.211 762 Q C 1.414 177.287 176.000 -0.212 0.000 0.998 762 Q CA 1.893 57.504 55.803 -0.321 0.000 0.872 762 Q CB -0.208 28.164 28.738 -0.610 0.000 0.925 762 Q HN 0.214 nan 8.270 nan 0.000 0.414 763 F N 1.272 121.176 119.950 -0.076 0.000 2.816 763 F HA 0.132 4.660 4.527 0.002 0.000 0.302 763 F C 0.146 175.934 175.800 -0.021 0.000 1.178 763 F CA 0.705 58.684 58.000 -0.034 0.000 1.421 763 F CB -0.295 38.694 39.000 -0.020 0.000 1.114 763 F HN 0.196 nan 8.300 nan 0.000 0.573 764 E N -0.445 119.829 120.200 0.123 0.000 2.476 764 E HA -0.261 4.091 4.350 0.002 0.000 0.251 764 E C 0.894 177.551 176.600 0.096 0.000 1.130 764 E CA 0.284 56.735 56.400 0.085 0.000 0.736 764 E CB -1.947 27.792 29.700 0.066 0.000 1.298 764 E HN 0.452 nan 8.360 nan 0.000 0.400 765 L N -1.169 120.117 121.223 0.105 0.000 2.554 765 L HA 0.161 4.502 4.340 0.002 0.000 0.225 765 L C 1.215 178.131 176.870 0.077 0.000 1.104 765 L CA 0.724 55.613 54.840 0.083 0.000 0.866 765 L CB 0.390 42.495 42.059 0.077 0.000 1.047 765 L HN 0.467 nan 8.230 nan 0.000 0.468 766 C N -2.790 116.574 119.300 0.106 0.000 3.320 766 C HA 0.710 5.171 4.460 0.002 0.000 0.335 766 C C -1.067 174.011 174.990 0.148 0.000 1.430 766 C CA -1.252 57.832 59.018 0.111 0.000 1.271 766 C CB 1.273 29.112 27.740 0.164 0.000 1.609 766 C HN 0.303 nan 8.230 nan 0.000 0.457 767 Y N -1.179 119.040 120.300 -0.134 0.000 2.656 767 Y HA 0.711 5.262 4.550 0.002 0.000 0.334 767 Y C -1.232 174.128 175.900 -0.900 0.000 1.179 767 Y CA -0.821 57.043 58.100 -0.393 0.000 1.050 767 Y CB 0.569 38.862 38.460 -0.278 0.000 1.308 767 Y HN 0.737 nan 8.280 nan 0.000 0.456 768 D N 1.908 121.762 120.400 -0.910 0.000 2.339 768 D HA 0.094 4.736 4.640 0.002 0.000 0.241 768 D C 0.463 176.525 176.300 -0.398 0.000 1.183 768 D CA 0.223 53.588 54.000 -1.058 0.000 0.859 768 D CB 1.457 41.834 40.800 -0.705 0.000 1.067 768 D HN 0.905 nan 8.370 nan 0.000 0.484 769 E N 2.325 122.284 120.200 -0.403 0.000 2.158 769 E HA -0.023 4.328 4.350 0.002 0.000 0.191 769 E C 0.772 177.313 176.600 -0.097 0.000 0.982 769 E CA 0.661 56.953 56.400 -0.179 0.000 0.823 769 E CB 0.109 29.678 29.700 -0.218 0.000 0.766 769 E HN 0.761 nan 8.360 nan 0.000 0.468 770 G N -0.719 108.017 108.800 -0.107 0.000 2.155 770 G HA2 -0.133 3.828 3.960 0.002 0.000 0.135 770 G HA3 -0.133 3.828 3.960 0.002 0.000 0.135 770 G C 0.175 175.071 174.900 -0.007 0.000 1.023 770 G CA 0.185 45.261 45.100 -0.040 0.000 0.688 770 G HN 0.406 nan 8.290 nan 0.000 0.499 771 K N -0.410 119.987 120.400 -0.005 0.000 3.365 771 K HA 0.820 5.141 4.320 0.002 0.000 0.187 771 K C 1.696 178.312 176.600 0.027 0.000 1.062 771 K CA 1.019 57.314 56.287 0.013 0.000 0.882 771 K CB 0.067 32.571 32.500 0.007 0.000 0.750 771 K HN 2.101 nan 8.250 nan 0.000 0.479 772 G N 0.200 109.034 108.800 0.058 0.000 2.148 772 G HA2 -0.173 3.788 3.960 0.002 0.000 0.254 772 G HA3 -0.173 3.788 3.960 0.002 0.000 0.254 772 G C 0.084 175.046 174.900 0.104 0.000 0.981 772 G CA 0.365 45.516 45.100 0.086 0.000 0.670 772 G HN 0.967 nan 8.290 nan 0.000 0.528 773 L N 0.608 121.877 121.223 0.077 0.000 2.316 773 L HA 0.754 5.095 4.340 0.002 0.000 0.280 773 L C 0.025 176.899 176.870 0.008 0.000 1.006 773 L CA -1.113 53.746 54.840 0.032 0.000 0.836 773 L CB 0.562 42.585 42.059 -0.060 0.000 1.221 773 L HN 0.077 nan 8.230 nan 0.000 0.418 774 F N 4.306 124.134 119.950 -0.204 0.000 2.370 774 F HA 0.441 4.969 4.527 0.002 0.000 0.324 774 F C 0.259 175.825 175.800 -0.389 0.000 1.116 774 F CA -0.462 57.368 58.000 -0.283 0.000 1.123 774 F CB 1.375 40.255 39.000 -0.200 0.000 1.238 774 F HN 0.249 nan 8.300 nan 0.000 0.536 775 I N 3.214 123.487 120.570 -0.494 0.000 2.406 775 I HA 0.281 4.452 4.170 0.002 0.000 0.290 775 I C -0.709 175.249 176.117 -0.266 0.000 0.999 775 I CA -0.285 60.730 61.300 -0.475 0.000 1.124 775 I CB 1.642 39.198 38.000 -0.740 0.000 1.289 775 I HN 0.346 nan 8.210 nan 0.000 0.441 776 I N 8.916 129.428 120.570 -0.097 0.000 2.377 776 I HA 0.230 4.401 4.170 0.002 0.000 0.282 776 I C -1.645 174.460 176.117 -0.020 0.000 1.091 776 I CA -1.500 59.780 61.300 -0.035 0.000 1.207 776 I CB 0.747 38.735 38.000 -0.020 0.000 1.429 776 I HN 0.380 nan 8.210 nan 0.000 0.491 777 P HA -0.238 nan 4.420 nan 0.000 0.217 777 P C 1.714 178.993 177.300 -0.034 0.000 1.151 777 P CA 1.465 64.564 63.100 -0.001 0.000 0.849 777 P CB 0.135 31.853 31.700 0.029 0.000 0.787 778 S N -1.611 114.071 115.700 -0.031 0.000 2.419 778 S HA -0.120 4.351 4.470 0.002 0.000 0.233 778 S C 1.655 176.217 174.600 -0.063 0.000 1.016 778 S CA 1.215 59.385 58.200 -0.050 0.000 0.974 778 S CB -1.207 61.973 63.200 -0.033 0.000 0.786 778 S HN 0.077 nan 8.310 nan 0.000 0.492 779 N N 1.121 119.793 118.700 -0.047 0.000 2.398 779 N HA 0.336 5.077 4.740 0.002 0.000 0.188 779 N C 0.034 175.523 175.510 -0.036 0.000 1.122 779 N CA 0.024 53.047 53.050 -0.046 0.000 0.866 779 N CB -0.390 38.073 38.487 -0.039 0.000 0.970 779 N HN 0.479 nan 8.380 nan 0.000 0.462 780 L N 1.250 122.453 121.223 -0.032 0.000 2.473 780 L HA 0.176 4.517 4.340 0.002 0.000 0.268 780 L C -1.800 175.053 176.870 -0.029 0.000 1.215 780 L CA -1.495 53.341 54.840 -0.006 0.000 0.823 780 L CB 0.072 42.141 42.059 0.016 0.000 1.099 780 L HN -0.105 nan 8.230 nan 0.000 0.483 781 P HA -0.000 nan 4.420 nan 0.000 0.269 781 P C 0.508 177.816 177.300 0.012 0.000 1.215 781 P CA -0.213 62.884 63.100 -0.005 0.000 0.780 781 P CB 0.490 32.191 31.700 0.001 0.000 0.898 782 T N -2.473 112.077 114.554 -0.008 0.000 2.995 782 T HA 0.097 4.448 4.350 0.002 0.000 0.269 782 T C 0.731 175.503 174.700 0.120 0.000 1.091 782 T CA 1.064 63.174 62.100 0.018 0.000 1.128 782 T CB -0.607 68.319 68.868 0.098 0.000 0.891 782 T HN 0.599 nan 8.240 nan 0.000 0.492 783 Q N -0.226 119.586 119.800 0.020 0.000 2.359 783 Q HA 0.790 5.131 4.340 0.002 0.000 0.274 783 Q C -1.402 174.520 176.000 -0.129 0.000 1.074 783 Q CA -1.010 54.724 55.803 -0.115 0.000 0.810 783 Q CB 1.613 30.294 28.738 -0.096 0.000 1.342 783 Q HN 0.414 nan 8.270 nan 0.000 0.427 784 I N 1.207 121.612 120.570 -0.276 0.000 2.474 784 I HA 0.362 4.533 4.170 0.002 0.000 0.294 784 I C 0.088 176.087 176.117 -0.197 0.000 1.005 784 I CA -0.508 60.687 61.300 -0.176 0.000 1.113 784 I CB 2.307 40.252 38.000 -0.091 0.000 1.289 784 I HN 0.872 nan 8.210 nan 0.000 0.436 785 D N 2.680 123.012 120.400 -0.113 0.000 2.117 785 D HA -0.139 4.502 4.640 0.002 0.000 0.198 785 D C 1.022 177.264 176.300 -0.097 0.000 0.982 785 D CA 1.362 55.304 54.000 -0.097 0.000 0.828 785 D CB -0.048 40.715 40.800 -0.061 0.000 0.967 785 D HN 0.611 nan 8.370 nan 0.000 0.464 786 N N 1.024 119.677 118.700 -0.078 0.000 2.362 786 N HA -0.103 4.638 4.740 0.002 0.000 0.211 786 N C -0.249 175.215 175.510 -0.077 0.000 1.170 786 N CA 0.060 53.076 53.050 -0.057 0.000 0.828 786 N CB -0.442 38.032 38.487 -0.020 0.000 1.034 786 N HN 0.249 nan 8.380 nan 0.000 0.475 787 E N 2.500 122.602 120.200 -0.163 0.000 2.491 787 E HA 0.027 4.378 4.350 0.002 0.000 0.250 787 E C -1.816 174.714 176.600 -0.116 0.000 1.061 787 E CA -1.229 55.030 56.400 -0.236 0.000 0.942 787 E CB 0.526 29.935 29.700 -0.485 0.000 0.957 787 E HN 0.302 nan 8.360 nan 0.000 0.480 788 P HA 0.174 nan 4.420 nan 0.000 0.276 788 P C -0.813 176.496 177.300 0.015 0.000 1.261 788 P CA -0.281 62.821 63.100 0.003 0.000 0.800 788 P CB 0.882 32.606 31.700 0.041 0.000 1.066 789 E N 0.441 120.651 120.200 0.018 0.000 2.191 789 E HA 0.385 4.736 4.350 0.002 0.000 0.274 789 E C -0.461 176.163 176.600 0.040 0.000 0.948 789 E CA -0.859 55.557 56.400 0.026 0.000 0.802 789 E CB 1.154 30.860 29.700 0.011 0.000 1.137 789 E HN 0.281 nan 8.360 nan 0.000 0.397 790 I N 2.242 122.841 120.570 0.048 0.000 2.281 790 I HA 0.082 4.253 4.170 0.002 0.000 0.293 790 I C 1.069 177.207 176.117 0.035 0.000 1.085 790 I CA 0.362 61.692 61.300 0.049 0.000 1.257 790 I CB 0.380 38.417 38.000 0.061 0.000 1.430 790 I HN 0.530 nan 8.210 nan 0.000 0.489 791 T N 0.398 114.970 114.554 0.029 0.000 3.046 791 T HA 0.284 4.635 4.350 0.002 0.000 0.270 791 T C 0.571 175.283 174.700 0.020 0.000 0.920 791 T CA -0.378 61.735 62.100 0.022 0.000 0.874 791 T CB -0.191 68.686 68.868 0.016 0.000 1.214 791 T HN 0.331 nan 8.240 nan 0.000 0.536 792 E N 1.802 122.015 120.200 0.023 0.000 2.392 792 E HA 0.442 4.793 4.350 0.002 0.000 0.264 792 E C 1.285 177.897 176.600 0.021 0.000 1.024 792 E CA 0.716 57.129 56.400 0.021 0.000 0.903 792 E CB 0.338 30.052 29.700 0.023 0.000 0.963 792 E HN 0.579 nan 8.360 nan 0.000 0.432 793 G N 3.141 111.952 108.800 0.018 0.000 2.581 793 G HA2 -0.363 3.598 3.960 0.002 0.000 0.291 793 G HA3 -0.363 3.598 3.960 0.002 0.000 0.291 793 G C -0.403 174.508 174.900 0.019 0.000 1.277 793 G CA -0.103 45.008 45.100 0.018 0.000 0.959 793 G HN 0.648 nan 8.290 nan 0.000 0.554 794 E N 1.976 122.189 120.200 0.021 0.000 2.042 794 E HA 0.384 4.735 4.350 0.002 0.000 0.260 794 E C -2.218 174.396 176.600 0.024 0.000 0.975 794 E CA -1.542 54.872 56.400 0.023 0.000 0.799 794 E CB 1.077 30.792 29.700 0.025 0.000 1.131 794 E HN 0.200 nan 8.360 nan 0.000 0.423 795 P HA -0.035 nan 4.420 nan 0.000 0.267 795 P C -0.674 176.642 177.300 0.027 0.000 1.200 795 P CA -0.051 63.065 63.100 0.028 0.000 0.772 795 P CB 0.629 32.347 31.700 0.030 0.000 0.855 796 L N 3.773 125.011 121.223 0.026 0.000 2.264 796 L HA 0.384 4.725 4.340 0.002 0.000 0.289 796 L C 0.011 176.900 176.870 0.031 0.000 1.044 796 L CA -0.429 54.425 54.840 0.023 0.000 0.807 796 L CB 0.289 42.352 42.059 0.007 0.000 1.192 796 L HN 0.336 nan 8.230 nan 0.000 0.425 797 R N 4.842 125.367 120.500 0.042 0.000 2.637 797 R HA 0.547 4.888 4.340 0.002 0.000 0.291 797 R C -1.656 174.705 176.300 0.101 0.000 0.963 797 R CA -0.592 55.541 56.100 0.054 0.000 0.901 797 R CB 2.473 32.790 30.300 0.027 0.000 1.160 797 R HN 0.490 nan 8.270 nan 0.000 0.457 798 F N 3.918 123.797 119.950 -0.119 0.000 2.607 798 F HA 0.454 4.982 4.527 0.002 0.000 0.322 798 F C -1.245 174.463 175.800 -0.154 0.000 1.176 798 F CA -0.922 56.962 58.000 -0.193 0.000 0.977 798 F CB 1.215 40.027 39.000 -0.314 0.000 1.242 798 F HN 0.476 nan 8.300 nan 0.000 0.465 799 I N 6.367 126.679 120.570 -0.430 0.000 2.474 799 I HA 0.622 4.793 4.170 0.002 0.000 0.294 799 I C -1.595 174.333 176.117 -0.316 0.000 1.005 799 I CA -0.776 60.382 61.300 -0.237 0.000 1.113 799 I CB 1.822 39.765 38.000 -0.094 0.000 1.289 799 I HN 0.655 nan 8.210 nan 0.000 0.436 800 M N 7.022 126.549 119.600 -0.122 0.000 2.114 800 M HA 0.425 4.906 4.480 0.002 0.000 0.332 800 M C -0.762 175.578 176.300 0.066 0.000 1.014 800 M CA -0.510 54.740 55.300 -0.084 0.000 0.956 800 M CB 1.707 34.306 32.600 -0.002 0.000 1.551 800 M HN 0.488 nan 8.290 nan 0.000 0.427 801 K N 2.797 123.231 120.400 0.058 0.000 2.234 801 K HA 0.437 4.758 4.320 0.002 0.000 0.277 801 K C -1.756 174.869 176.600 0.041 0.000 1.038 801 K CA -0.231 56.141 56.287 0.141 0.000 0.888 801 K CB 0.954 33.617 32.500 0.271 0.000 1.091 801 K HN 0.494 nan 8.250 nan 0.000 0.467 802 Y N 1.998 122.304 120.300 0.010 0.000 2.361 802 Y HA 0.044 4.595 4.550 0.002 0.000 0.332 802 Y C 1.048 176.942 175.900 -0.009 0.000 1.101 802 Y CA -0.412 57.681 58.100 -0.012 0.000 1.137 802 Y CB 1.731 40.161 38.460 -0.049 0.000 1.207 802 Y HN 0.757 nan 8.280 nan 0.000 0.463 803 D N 1.365 121.839 120.400 0.124 0.000 2.097 803 D HA -0.146 4.495 4.640 0.002 0.000 0.197 803 D C -0.272 176.074 176.300 0.077 0.000 0.984 803 D CA 1.612 55.660 54.000 0.079 0.000 0.826 803 D CB 0.056 40.887 40.800 0.051 0.000 0.973 803 D HN 0.476 nan 8.370 nan 0.000 0.460 804 Y N -0.635 119.719 120.300 0.091 0.000 2.425 804 Y HA 0.669 5.220 4.550 0.002 0.000 0.344 804 Y C -1.131 174.770 175.900 0.002 0.000 0.969 804 Y CA -1.409 56.711 58.100 0.034 0.000 1.052 804 Y CB 1.148 39.614 38.460 0.010 0.000 1.215 804 Y HN 0.086 nan 8.280 nan 0.000 0.451 805 L N 6.813 127.959 121.223 -0.128 0.000 2.297 805 L HA 0.700 5.041 4.340 0.002 0.000 0.277 805 L C -2.756 173.904 176.870 -0.350 0.000 1.040 805 L CA -2.551 52.045 54.840 -0.407 0.000 0.867 805 L CB 1.154 42.949 42.059 -0.440 0.000 1.244 805 L HN 0.519 nan 8.230 nan 0.000 0.433 806 P HA 0.134 nan 4.420 nan 0.000 0.265 806 P C 0.472 177.651 177.300 -0.201 0.000 1.193 806 P CA 0.027 62.952 63.100 -0.293 0.000 0.765 806 P CB 0.733 32.121 31.700 -0.519 0.000 0.823 807 S N 0.072 115.722 115.700 -0.082 0.000 2.603 807 S HA -0.060 4.411 4.470 0.002 0.000 0.229 807 S C 0.966 175.556 174.600 -0.016 0.000 0.972 807 S CA 0.885 59.064 58.200 -0.035 0.000 0.935 807 S CB -0.968 62.238 63.200 0.010 0.000 0.769 807 S HN 0.463 nan 8.310 nan 0.000 0.536 808 T N 1.333 115.888 114.554 0.002 0.000 3.044 808 T HA 0.345 4.696 4.350 0.002 0.000 0.250 808 T C 1.528 176.251 174.700 0.038 0.000 1.081 808 T CA 0.029 62.162 62.100 0.056 0.000 1.040 808 T CB -0.241 68.723 68.868 0.160 0.000 0.962 808 T HN 0.379 nan 8.240 nan 0.000 0.506 809 I N 1.193 121.746 120.570 -0.028 0.000 2.142 809 I HA -0.144 4.027 4.170 0.002 0.000 0.240 809 I C 2.206 178.302 176.117 -0.035 0.000 1.078 809 I CA 1.023 62.303 61.300 -0.032 0.000 1.343 809 I CB -0.363 37.554 38.000 -0.139 0.000 1.046 809 I HN 0.129 nan 8.210 nan 0.000 0.405 810 I N 1.013 121.545 120.570 -0.064 0.000 2.118 810 I HA -0.194 3.978 4.170 0.002 0.000 0.241 810 I C -0.105 175.972 176.117 -0.067 0.000 1.070 810 I CA 2.091 63.342 61.300 -0.081 0.000 1.327 810 I CB -2.849 35.087 38.000 -0.106 0.000 1.034 810 I HN 0.120 nan 8.210 nan 0.000 0.405 811 P HA -0.143 nan 4.420 nan 0.000 0.217 811 P C 1.745 179.043 177.300 -0.004 0.000 1.148 811 P CA 1.609 64.703 63.100 -0.011 0.000 0.828 811 P CB -0.118 31.587 31.700 0.009 0.000 0.783 812 R N -1.564 118.935 120.500 -0.002 0.000 2.119 812 R HA 0.024 4.365 4.340 0.002 0.000 0.222 812 R C 2.094 178.368 176.300 -0.043 0.000 1.088 812 R CA 0.485 56.582 56.100 -0.004 0.000 0.984 812 R CB -0.886 29.436 30.300 0.038 0.000 0.884 812 R HN 0.154 nan 8.270 nan 0.000 0.447 813 L N 0.780 121.974 121.223 -0.049 0.000 2.027 813 L HA -0.082 4.259 4.340 0.002 0.000 0.206 813 L C 2.106 178.907 176.870 -0.117 0.000 1.074 813 L CA 1.650 56.448 54.840 -0.069 0.000 0.745 813 L CB -0.240 41.782 42.059 -0.062 0.000 0.898 813 L HN 0.128 nan 8.230 nan 0.000 0.433 814 M N -1.119 118.407 119.600 -0.123 0.000 2.089 814 M HA -0.311 4.170 4.480 0.002 0.000 0.257 814 M C 2.232 178.308 176.300 -0.373 0.000 1.071 814 M CA 2.099 57.299 55.300 -0.167 0.000 1.096 814 M CB -0.525 32.044 32.600 -0.051 0.000 1.330 814 M HN 0.270 nan 8.290 nan 0.000 0.403 815 I N -0.123 120.251 120.570 -0.328 0.000 2.127 815 I HA -0.284 3.887 4.170 0.002 0.000 0.241 815 I C 2.608 178.509 176.117 -0.360 0.000 1.075 815 I CA 1.436 62.462 61.300 -0.457 0.000 1.334 815 I CB -0.535 37.351 38.000 -0.189 0.000 1.040 815 I HN 0.279 nan 8.210 nan 0.000 0.405 816 A N -0.114 122.586 122.820 -0.200 0.000 2.019 816 A HA -0.091 4.230 4.320 0.002 0.000 0.219 816 A C 1.994 179.514 177.584 -0.106 0.000 1.164 816 A CA 1.438 53.403 52.037 -0.121 0.000 0.644 816 A CB -0.258 18.701 19.000 -0.069 0.000 0.805 816 A HN 0.466 nan 8.150 nan 0.000 0.449 817 M N -0.520 118.987 119.600 -0.156 0.000 2.747 817 M HA 0.040 4.521 4.480 0.002 0.000 0.402 817 M C 1.265 177.473 176.300 -0.153 0.000 1.238 817 M CA 0.136 55.381 55.300 -0.093 0.000 0.877 817 M CB 0.497 33.067 32.600 -0.050 0.000 1.424 817 M HN 0.663 nan 8.290 nan 0.000 0.511 818 Q N -0.238 119.348 119.800 -0.356 0.000 2.173 818 Q HA -0.205 4.136 4.340 0.002 0.000 0.208 818 Q C 1.064 176.891 176.000 -0.288 0.000 0.989 818 Q CA 1.656 57.170 55.803 -0.481 0.000 0.872 818 Q CB -0.525 27.645 28.738 -0.946 0.000 0.909 818 Q HN 0.562 nan 8.270 nan 0.000 0.420 819 H N 0.543 119.567 119.070 -0.077 0.000 2.547 819 H HA 0.061 4.619 4.556 0.002 0.000 0.272 819 H C 0.964 176.298 175.328 0.008 0.000 0.989 819 H CA 1.126 57.159 56.048 -0.025 0.000 1.214 819 H CB 0.354 30.100 29.762 -0.026 0.000 1.389 819 H HN 0.587 nan 8.280 nan 0.000 0.577 820 Q N 0.275 120.141 119.800 0.109 0.000 2.217 820 Q HA 0.231 4.572 4.340 0.002 0.000 0.217 820 Q C 0.174 176.235 176.000 0.103 0.000 0.844 820 Q CA -0.160 55.719 55.803 0.127 0.000 0.957 820 Q CB 1.282 30.138 28.738 0.196 0.000 1.127 820 Q HN 0.287 nan 8.270 nan 0.000 0.503 821 I N 1.619 122.223 120.570 0.056 0.000 2.533 821 I HA -0.075 4.096 4.170 0.002 0.000 0.284 821 I C 1.201 177.363 176.117 0.076 0.000 1.109 821 I CA 0.008 61.343 61.300 0.057 0.000 1.412 821 I CB 0.686 38.706 38.000 0.032 0.000 1.396 821 I HN 0.223 nan 8.210 nan 0.000 0.543 822 L N 5.509 126.787 121.223 0.091 0.000 1.899 822 L HA -0.089 4.252 4.340 0.002 0.000 0.220 822 L C 0.652 177.568 176.870 0.078 0.000 1.091 822 L CA 1.655 56.547 54.840 0.088 0.000 0.781 822 L CB 0.117 42.234 42.059 0.097 0.000 0.886 822 L HN 0.649 nan 8.230 nan 0.000 0.430 823 D N 0.531 120.982 120.400 0.086 0.000 3.068 823 D HA 0.169 4.810 4.640 0.002 0.000 0.327 823 D C -0.295 176.058 176.300 0.088 0.000 1.361 823 D CA -0.131 53.914 54.000 0.075 0.000 0.877 823 D CB 0.434 41.272 40.800 0.064 0.000 1.088 823 D HN 0.221 nan 8.370 nan 0.000 0.489 824 R N 0.258 120.815 120.500 0.094 0.000 3.651 824 R HA -0.171 4.170 4.340 0.002 0.000 0.292 824 R C -0.008 176.385 176.300 0.156 0.000 1.161 824 R CA 0.503 56.672 56.100 0.115 0.000 0.787 824 R CB -2.222 28.150 30.300 0.121 0.000 1.249 824 R HN 0.394 nan 8.270 nan 0.000 0.476 825 M N 1.827 121.528 119.600 0.169 0.000 3.436 825 M HA 0.062 4.543 4.480 0.002 0.000 0.240 825 M C 0.531 177.033 176.300 0.337 0.000 1.469 825 M CA 0.853 56.311 55.300 0.264 0.000 1.622 825 M CB -0.001 32.746 32.600 0.244 0.000 1.098 825 M HN 0.078 nan 8.290 nan 0.000 0.568 826 Q N 1.834 121.834 119.800 0.335 0.000 2.271 826 Q HA 0.681 5.023 4.340 0.002 0.000 0.268 826 Q C -1.574 174.621 176.000 0.325 0.000 1.021 826 Q CA -0.956 54.951 55.803 0.174 0.000 0.802 826 Q CB 1.575 30.353 28.738 0.068 0.000 1.282 826 Q HN 0.612 nan 8.270 nan 0.000 0.431 827 W N 0.628 121.930 121.300 0.003 0.000 3.055 827 W HA 0.590 5.251 4.660 0.002 0.000 0.340 827 W C 0.720 177.177 176.519 -0.103 0.000 1.180 827 W CA -1.346 55.974 57.345 -0.042 0.000 1.077 827 W CB 1.102 30.546 29.460 -0.028 0.000 1.479 827 W HN 0.610 nan 8.180 nan 0.000 0.593 828 R N -0.859 119.585 120.500 -0.093 0.000 2.139 828 R HA -0.169 4.172 4.340 0.002 0.000 0.243 828 R C 0.650 176.660 176.300 -0.483 0.000 1.145 828 R CA 1.844 57.702 56.100 -0.403 0.000 0.976 828 R CB -0.286 29.600 30.300 -0.690 0.000 0.866 828 R HN 0.627 nan 8.270 nan 0.000 0.449 829 Y N -1.556 118.677 120.300 -0.113 0.000 2.584 829 Y HA 0.465 5.016 4.550 0.002 0.000 0.254 829 Y C 0.596 176.216 175.900 -0.468 0.000 1.177 829 Y CA 0.054 58.066 58.100 -0.147 0.000 1.216 829 Y CB 1.339 39.867 38.460 0.114 0.000 1.172 829 Y HN 0.136 nan 8.280 nan 0.000 0.529 830 G N 0.369 108.523 108.800 -1.076 0.000 2.322 830 G HA2 0.535 4.497 3.960 0.002 0.000 0.295 830 G HA3 0.535 4.497 3.960 0.002 0.000 0.295 830 G C -1.457 172.415 174.900 -1.713 0.000 1.369 830 G CA -0.831 43.499 45.100 -1.283 0.000 0.821 830 G HN 0.017 nan 8.290 nan 0.000 0.536 831 M N -1.213 117.756 119.600 -1.052 0.000 2.644 831 M HA 0.815 5.296 4.480 0.002 0.000 0.273 831 M C -1.768 174.456 176.300 -0.126 0.000 1.253 831 M CA -1.055 53.928 55.300 -0.528 0.000 0.852 831 M CB 2.001 34.436 32.600 -0.275 0.000 1.708 831 M HN 0.500 nan 8.290 nan 0.000 0.471 832 V N 2.622 122.582 119.914 0.076 0.000 2.495 832 V HA 0.594 4.715 4.120 0.002 0.000 0.298 832 V C -0.630 175.529 176.094 0.107 0.000 1.031 832 V CA -0.582 61.803 62.300 0.141 0.000 0.871 832 V CB 1.732 33.682 31.823 0.211 0.000 0.988 832 V HN 0.724 nan 8.190 nan 0.000 0.432 833 L N 4.413 125.710 121.223 0.124 0.000 2.333 833 L HA 0.726 5.067 4.340 0.002 0.000 0.280 833 L C 0.239 177.284 176.870 0.292 0.000 1.004 833 L CA -0.598 54.353 54.840 0.186 0.000 0.820 833 L CB 1.451 43.593 42.059 0.138 0.000 1.247 833 L HN 0.698 nan 8.230 nan 0.000 0.416 834 K N 1.553 122.085 120.400 0.220 0.000 2.185 834 K HA 0.625 4.946 4.320 0.002 0.000 0.269 834 K C 0.182 176.815 176.600 0.056 0.000 0.987 834 K CA -0.536 55.833 56.287 0.137 0.000 0.865 834 K CB 1.403 33.945 32.500 0.070 0.000 1.090 834 K HN 0.733 nan 8.250 nan 0.000 0.450 835 S N 0.618 116.162 115.700 -0.262 0.000 2.580 835 S HA 0.413 4.885 4.470 0.002 0.000 0.274 835 S C 1.262 175.724 174.600 -0.231 0.000 1.329 835 S CA 0.491 58.369 58.200 -0.537 0.000 1.036 835 S CB 1.401 64.004 63.200 -0.996 0.000 0.919 835 S HN 1.063 nan 8.310 nan 0.000 0.515 836 Q N 0.905 120.592 119.800 -0.188 0.000 2.402 836 Q HA 0.091 4.432 4.340 0.002 0.000 0.206 836 Q C 1.174 177.044 176.000 -0.216 0.000 0.919 836 Q CA 1.192 56.908 55.803 -0.146 0.000 0.923 836 Q CB -0.554 28.130 28.738 -0.090 0.000 1.048 836 Q HN 0.920 nan 8.270 nan 0.000 0.515 837 D N -0.891 119.274 120.400 -0.391 0.000 2.514 837 D HA 0.033 4.674 4.640 0.002 0.000 0.249 837 D C -0.094 175.909 176.300 -0.496 0.000 1.036 837 D CA 0.117 53.822 54.000 -0.492 0.000 0.911 837 D CB 0.268 40.671 40.800 -0.662 0.000 1.145 837 D HN 0.698 nan 8.370 nan 0.000 0.495 838 H N 1.706 120.672 119.070 -0.173 0.000 2.788 838 H HA 0.375 4.932 4.556 0.002 0.000 0.254 838 H C 0.397 175.644 175.328 -0.135 0.000 1.541 838 H CA -0.112 55.849 56.048 -0.146 0.000 1.295 838 H CB -0.862 28.798 29.762 -0.169 0.000 1.592 838 H HN 0.105 nan 8.280 nan 0.000 0.545 839 E N 2.204 122.382 120.200 -0.037 0.000 2.829 839 E HA 0.226 4.577 4.350 0.002 0.000 0.264 839 E C 1.297 177.890 176.600 -0.012 0.000 0.922 839 E CA 0.638 57.017 56.400 -0.034 0.000 0.960 839 E CB -0.243 29.439 29.700 -0.029 0.000 0.918 839 E HN 0.902 nan 8.360 nan 0.000 0.497 840 G N 1.240 110.031 108.800 -0.015 0.000 2.554 840 G HA2 0.272 4.233 3.960 0.002 0.000 0.253 840 G HA3 0.272 4.233 3.960 0.002 0.000 0.253 840 G C 1.032 175.927 174.900 -0.009 0.000 1.172 840 G CA 2.088 47.187 45.100 -0.002 0.000 0.950 840 G HN 2.546 nan 8.290 nan 0.000 0.557 841 A N -1.874 120.950 122.820 0.005 0.000 1.679 841 A HA 0.190 4.511 4.320 0.002 0.000 0.221 841 A C -0.131 177.487 177.584 0.055 0.000 1.286 841 A CA 1.598 53.642 52.037 0.011 0.000 0.693 841 A CB -1.162 17.795 19.000 -0.072 0.000 1.179 841 A HN 2.404 nan 8.150 nan 0.000 0.226 842 L N 2.392 123.679 121.223 0.107 0.000 2.325 842 L HA 0.818 5.160 4.340 0.002 0.000 0.281 842 L C 0.350 177.324 176.870 0.174 0.000 1.004 842 L CA 0.768 55.695 54.840 0.145 0.000 0.823 842 L CB 1.615 43.733 42.059 0.098 0.000 1.236 842 L HN 1.418 nan 8.230 nan 0.000 0.415 843 A N 4.860 127.812 122.820 0.219 0.000 2.337 843 A HA 0.769 5.090 4.320 0.002 0.000 0.331 843 A C -0.957 176.687 177.584 0.099 0.000 1.137 843 A CA -0.694 51.420 52.037 0.128 0.000 0.807 843 A CB 1.136 20.156 19.000 0.033 0.000 1.250 843 A HN 0.629 nan 8.150 nan 0.000 0.468 844 K N 1.620 122.067 120.400 0.079 0.000 2.545 844 K HA 0.575 4.896 4.320 0.002 0.000 0.252 844 K C -1.962 174.675 176.600 0.063 0.000 0.948 844 K CA -0.366 55.986 56.287 0.107 0.000 0.827 844 K CB 1.723 34.321 32.500 0.163 0.000 1.128 844 K HN 0.434 nan 8.250 nan 0.000 0.429 845 V N 4.632 124.551 119.914 0.008 0.000 2.384 845 V HA 0.454 4.575 4.120 0.002 0.000 0.287 845 V C -0.636 175.432 176.094 -0.045 0.000 1.020 845 V CA -0.761 61.523 62.300 -0.026 0.000 0.850 845 V CB 1.579 33.359 31.823 -0.072 0.000 0.987 845 V HN 0.518 nan 8.190 nan 0.000 0.436 846 V N 3.651 123.577 119.914 0.020 0.000 2.709 846 V HA 0.796 4.917 4.120 0.002 0.000 0.308 846 V C 0.139 176.255 176.094 0.037 0.000 1.062 846 V CA -0.681 61.655 62.300 0.060 0.000 0.901 846 V CB 2.087 34.022 31.823 0.185 0.000 1.003 846 V HN 0.954 nan 8.190 nan 0.000 0.425 847 A N 2.937 125.778 122.820 0.034 0.000 2.290 847 A HA 0.808 5.129 4.320 0.002 0.000 0.310 847 A C -0.397 177.162 177.584 -0.040 0.000 1.202 847 A CA -0.376 51.657 52.037 -0.005 0.000 0.837 847 A CB 0.976 19.970 19.000 -0.009 0.000 1.139 847 A HN 0.829 nan 8.150 nan 0.000 0.509 848 E N 2.020 122.173 120.200 -0.078 0.000 2.141 848 E HA 0.403 4.754 4.350 0.002 0.000 0.259 848 E C 0.723 177.229 176.600 -0.155 0.000 0.883 848 E CA -0.203 56.120 56.400 -0.129 0.000 0.744 848 E CB 0.611 30.270 29.700 -0.070 0.000 1.150 848 E HN 0.578 nan 8.360 nan 0.000 0.420 849 T N 3.057 117.465 114.554 -0.243 0.000 2.652 849 T HA -0.225 4.126 4.350 0.002 0.000 0.267 849 T C 2.063 176.692 174.700 -0.118 0.000 1.039 849 T CA 2.453 64.444 62.100 -0.183 0.000 1.153 849 T CB -0.399 68.341 68.868 -0.213 0.000 0.863 849 T HN 0.557 nan 8.240 nan 0.000 0.428 850 K N 2.556 122.886 120.400 -0.116 0.000 2.032 850 K HA -0.216 4.105 4.320 0.002 0.000 0.218 850 K C 1.574 178.139 176.600 -0.058 0.000 1.054 850 K CA 2.058 58.300 56.287 -0.076 0.000 0.941 850 K CB -1.457 31.000 32.500 -0.072 0.000 0.720 850 K HN 0.823 nan 8.250 nan 0.000 0.449 851 D N 0.236 120.601 120.400 -0.058 0.000 2.460 851 D HA 0.082 4.723 4.640 0.002 0.000 0.229 851 D C -0.082 176.205 176.300 -0.023 0.000 1.170 851 D CA 0.635 54.611 54.000 -0.042 0.000 0.827 851 D CB -0.620 40.151 40.800 -0.048 0.000 0.973 851 D HN 0.542 nan 8.370 nan 0.000 0.496 852 S N -0.544 115.137 115.700 -0.032 0.000 3.244 852 S HA -0.208 4.263 4.470 0.002 0.000 0.291 852 S C -0.093 174.533 174.600 0.044 0.000 0.833 852 S CA 0.644 58.831 58.200 -0.022 0.000 1.348 852 S CB -2.113 61.085 63.200 -0.002 0.000 0.910 852 S HN 0.401 nan 8.310 nan 0.000 0.461 853 T N 2.317 116.881 114.554 0.016 0.000 2.906 853 T HA 0.700 5.051 4.350 0.002 0.000 0.295 853 T C -0.485 174.249 174.700 0.056 0.000 1.061 853 T CA -0.774 61.372 62.100 0.076 0.000 1.000 853 T CB 0.974 69.856 68.868 0.024 0.000 1.103 853 T HN 0.516 nan 8.240 nan 0.000 0.486 854 I N 3.089 123.735 120.570 0.126 0.000 2.447 854 I HA 0.348 4.519 4.170 0.002 0.000 0.287 854 I C -0.305 175.855 176.117 0.072 0.000 1.023 854 I CA -0.636 60.719 61.300 0.092 0.000 1.083 854 I CB 2.167 40.259 38.000 0.153 0.000 1.245 854 I HN 0.529 nan 8.210 nan 0.000 0.434 855 T N 6.925 121.507 114.554 0.047 0.000 2.779 855 T HA 0.596 4.947 4.350 0.002 0.000 0.280 855 T C -0.163 174.567 174.700 0.049 0.000 0.987 855 T CA -0.377 61.747 62.100 0.040 0.000 0.966 855 T CB 1.427 70.313 68.868 0.030 0.000 0.933 855 T HN 0.252 nan 8.240 nan 0.000 0.442 856 I N 2.678 123.285 120.570 0.062 0.000 2.339 856 I HA 0.632 4.803 4.170 0.002 0.000 0.290 856 I C 0.173 176.317 176.117 0.045 0.000 0.994 856 I CA -0.753 60.572 61.300 0.042 0.000 1.191 856 I CB 1.236 39.249 38.000 0.022 0.000 1.343 856 I HN 0.683 nan 8.210 nan 0.000 0.458 857 A N 8.098 130.942 122.820 0.040 0.000 2.330 857 A HA 0.892 5.214 4.320 0.002 0.000 0.313 857 A C -0.722 176.889 177.584 0.045 0.000 1.124 857 A CA -0.441 51.622 52.037 0.044 0.000 0.774 857 A CB 0.848 19.878 19.000 0.052 0.000 1.198 857 A HN 0.666 nan 8.150 nan 0.000 0.465 858 I N 1.662 122.257 120.570 0.041 0.000 2.608 858 I HA 0.476 4.647 4.170 0.002 0.000 0.295 858 I C -0.269 175.880 176.117 0.053 0.000 1.049 858 I CA -0.709 60.625 61.300 0.057 0.000 1.063 858 I CB 2.422 40.453 38.000 0.052 0.000 1.248 858 I HN 0.880 nan 8.210 nan 0.000 0.424 859 Q N 3.946 123.784 119.800 0.063 0.000 2.394 859 Q HA 0.905 5.246 4.340 0.002 0.000 0.273 859 Q C -0.539 175.487 176.000 0.043 0.000 1.089 859 Q CA -0.897 54.935 55.803 0.047 0.000 0.812 859 Q CB 3.216 31.980 28.738 0.045 0.000 1.353 859 Q HN 0.926 nan 8.270 nan 0.000 0.438 860 G N -0.422 108.396 108.800 0.031 0.000 2.369 860 G HA2 0.335 4.296 3.960 0.002 0.000 0.307 860 G HA3 0.335 4.296 3.960 0.002 0.000 0.307 860 G C -1.108 173.804 174.900 0.019 0.000 1.327 860 G CA -0.400 44.715 45.100 0.024 0.000 0.963 860 G HN 0.901 nan 8.290 nan 0.000 0.590 861 E N 0.151 120.361 120.200 0.017 0.000 2.436 861 E HA 0.491 4.842 4.350 0.002 0.000 0.262 861 E C -1.051 175.557 176.600 0.014 0.000 1.063 861 E CA 0.047 56.456 56.400 0.015 0.000 0.944 861 E CB -0.441 29.268 29.700 0.015 0.000 0.950 861 E HN 0.414 nan 8.360 nan 0.000 0.444 862 P HA -0.132 nan 4.420 nan 0.000 0.215 862 P C 1.989 179.293 177.300 0.007 0.000 1.157 862 P CA 2.392 65.500 63.100 0.013 0.000 0.863 862 P CB 0.054 31.764 31.700 0.017 0.000 0.787 863 R N -0.256 120.251 120.500 0.011 0.000 2.103 863 R HA -0.209 4.132 4.340 0.002 0.000 0.242 863 R C 2.333 178.630 176.300 -0.004 0.000 1.142 863 R CA 2.314 58.420 56.100 0.010 0.000 0.960 863 R CB -2.287 28.026 30.300 0.021 0.000 0.858 863 R HN 0.266 nan 8.270 nan 0.000 0.439 864 C N 0.366 119.666 119.300 0.000 0.000 2.413 864 C HA -0.111 4.351 4.460 0.002 0.000 0.277 864 C C 2.735 177.671 174.990 -0.091 0.000 1.228 864 C CA 1.439 60.440 59.018 -0.029 0.000 1.731 864 C CB -0.590 27.157 27.740 0.012 0.000 2.042 864 C HN 0.722 nan 8.230 nan 0.000 0.468 865 K N 0.028 120.408 120.400 -0.034 0.000 2.097 865 K HA -0.164 4.157 4.320 0.002 0.000 0.206 865 K C 2.303 178.874 176.600 -0.050 0.000 1.049 865 K CA 1.110 57.387 56.287 -0.017 0.000 0.933 865 K CB -0.258 32.242 32.500 0.001 0.000 0.717 865 K HN 0.450 nan 8.250 nan 0.000 0.442 866 R N 1.596 122.063 120.500 -0.056 0.000 2.073 866 R HA -0.147 4.194 4.340 0.002 0.000 0.234 866 R C 1.844 178.091 176.300 -0.088 0.000 1.134 866 R CA 1.613 57.676 56.100 -0.063 0.000 0.952 866 R CB 0.072 30.355 30.300 -0.030 0.000 0.850 866 R HN 0.245 nan 8.270 nan 0.000 0.433 867 E N -0.962 119.159 120.200 -0.131 0.000 2.106 867 E HA -0.206 4.145 4.350 0.002 0.000 0.192 867 E C 1.655 178.101 176.600 -0.257 0.000 0.984 867 E CA 0.856 57.145 56.400 -0.185 0.000 0.806 867 E CB -0.076 29.519 29.700 -0.174 0.000 0.750 867 E HN 0.333 nan 8.360 nan 0.000 0.458 868 Y N 1.099 121.076 120.300 -0.538 0.000 2.220 868 Y HA -0.129 4.422 4.550 0.002 0.000 0.291 868 Y C 2.153 177.958 175.900 -0.159 0.000 1.129 868 Y CA 0.513 58.399 58.100 -0.357 0.000 1.161 868 Y CB -0.500 37.798 38.460 -0.271 0.000 0.997 868 Y HN 0.029 nan 8.280 nan 0.000 0.522 869 L N -0.502 120.666 121.223 -0.091 0.000 2.021 869 L HA -0.248 4.093 4.340 0.002 0.000 0.215 869 L C 2.635 179.435 176.870 -0.117 0.000 1.074 869 L CA 2.404 57.129 54.840 -0.192 0.000 0.760 869 L CB -1.446 40.447 42.059 -0.277 0.000 0.889 869 L HN 0.205 nan 8.230 nan 0.000 0.433 870 S N -0.713 114.955 115.700 -0.052 0.000 2.368 870 S HA -0.241 4.230 4.470 0.002 0.000 0.226 870 S C 2.010 176.649 174.600 0.065 0.000 1.044 870 S CA 2.051 60.272 58.200 0.034 0.000 1.062 870 S CB -0.498 62.703 63.200 0.001 0.000 0.931 870 S HN 0.507 nan 8.310 nan 0.000 0.440 871 I N 0.888 121.487 120.570 0.048 0.000 2.179 871 I HA -0.187 3.984 4.170 0.002 0.000 0.242 871 I C 2.131 178.308 176.117 0.101 0.000 1.088 871 I CA 1.350 62.703 61.300 0.090 0.000 1.357 871 I CB -0.343 37.766 38.000 0.181 0.000 1.051 871 I HN 0.329 nan 8.210 nan 0.000 0.409 872 I N -0.771 119.772 120.570 -0.045 0.000 2.226 872 I HA -0.306 3.865 4.170 0.002 0.000 0.245 872 I C 2.376 178.555 176.117 0.102 0.000 1.100 872 I CA 1.246 62.504 61.300 -0.069 0.000 1.374 872 I CB -0.488 37.371 38.000 -0.235 0.000 1.057 872 I HN 0.439 nan 8.210 nan 0.000 0.413 873 W N 1.267 122.498 121.300 -0.115 0.000 2.358 873 W HA -0.287 4.374 4.660 0.002 0.000 0.303 873 W C 2.642 179.161 176.519 -0.001 0.000 1.208 873 W CA 1.386 58.678 57.345 -0.087 0.000 1.274 873 W CB -1.019 28.302 29.460 -0.231 0.000 1.138 873 W HN 0.261 nan 8.180 nan 0.000 0.515 874 Y N 1.689 121.977 120.300 -0.021 0.000 2.165 874 Y HA -0.260 4.292 4.550 0.002 0.000 0.286 874 Y C 2.303 178.171 175.900 -0.054 0.000 1.155 874 Y CA 2.687 60.711 58.100 -0.126 0.000 1.164 874 Y CB -0.580 37.825 38.460 -0.093 0.000 0.978 874 Y HN -0.149 nan 8.280 nan 0.000 0.513 875 E N 0.541 120.748 120.200 0.013 0.000 2.110 875 E HA -0.182 4.169 4.350 0.002 0.000 0.193 875 E C 2.320 178.880 176.600 -0.067 0.000 0.988 875 E CA 1.656 58.012 56.400 -0.073 0.000 0.804 875 E CB -0.354 29.364 29.700 0.029 0.000 0.745 875 E HN 0.650 nan 8.360 nan 0.000 0.458 876 I N 0.724 121.312 120.570 0.029 0.000 2.353 876 I HA -0.220 3.951 4.170 0.002 0.000 0.248 876 I C 2.286 178.441 176.117 0.062 0.000 1.119 876 I CA 0.901 62.256 61.300 0.091 0.000 1.417 876 I CB -0.185 37.936 38.000 0.201 0.000 1.078 876 I HN -0.002 nan 8.210 nan 0.000 0.421 877 K N 1.002 121.385 120.400 -0.028 0.000 2.097 877 K HA -0.153 4.168 4.320 0.002 0.000 0.206 877 K C 2.126 178.658 176.600 -0.113 0.000 1.049 877 K CA 1.151 57.382 56.287 -0.093 0.000 0.933 877 K CB -0.045 32.310 32.500 -0.243 0.000 0.717 877 K HN 0.265 nan 8.250 nan 0.000 0.442 878 K N 0.829 121.105 120.400 -0.207 0.000 2.002 878 K HA -0.119 4.202 4.320 0.002 0.000 0.209 878 K C 2.135 178.705 176.600 -0.051 0.000 1.048 878 K CA 1.385 57.561 56.287 -0.185 0.000 0.930 878 K CB -0.222 32.111 32.500 -0.278 0.000 0.714 878 K HN 0.088 nan 8.250 nan 0.000 0.438 879 I N 1.554 122.124 120.570 -0.001 0.000 2.208 879 I HA -0.331 3.840 4.170 0.002 0.000 0.245 879 I C 1.833 178.092 176.117 0.238 0.000 1.097 879 I CA 1.455 62.816 61.300 0.103 0.000 1.363 879 I CB -0.441 37.626 38.000 0.112 0.000 1.051 879 I HN 0.276 nan 8.210 nan 0.000 0.413 880 N N 0.698 119.524 118.700 0.210 0.000 2.166 880 N HA -0.147 4.594 4.740 0.002 0.000 0.186 880 N C 1.845 177.515 175.510 0.267 0.000 1.019 880 N CA 0.997 54.217 53.050 0.282 0.000 0.856 880 N CB -0.185 38.400 38.487 0.162 0.000 0.993 880 N HN 0.341 nan 8.380 nan 0.000 0.426 881 A N 1.115 124.007 122.820 0.120 0.000 2.225 881 A HA -0.075 4.246 4.320 0.002 0.000 0.215 881 A C 1.540 179.153 177.584 0.049 0.000 1.164 881 A CA 0.967 53.042 52.037 0.063 0.000 0.710 881 A CB -0.173 18.824 19.000 -0.004 0.000 0.780 881 A HN 0.291 nan 8.150 nan 0.000 0.473 882 N N -0.997 117.730 118.700 0.045 0.000 2.463 882 N HA 0.081 4.822 4.740 0.002 0.000 0.181 882 N C -0.625 174.702 175.510 -0.306 0.000 1.078 882 N CA 0.466 53.420 53.050 -0.160 0.000 0.902 882 N CB -0.004 38.310 38.487 -0.288 0.000 0.970 882 N HN 0.472 nan 8.380 nan 0.000 0.451 883 F N -0.098 119.872 119.950 0.033 0.000 2.443 883 F HA 0.272 4.800 4.527 0.002 0.000 0.335 883 F C 1.785 177.606 175.800 0.035 0.000 1.104 883 F CA -0.711 57.313 58.000 0.041 0.000 1.013 883 F CB 1.576 40.613 39.000 0.062 0.000 1.136 883 F HN -0.246 nan 8.300 nan 0.000 0.470 884 T N 0.704 115.371 114.554 0.190 0.000 2.643 884 T HA -0.117 4.234 4.350 0.002 0.000 0.256 884 T C 1.461 176.228 174.700 0.112 0.000 1.061 884 T CA 1.710 63.878 62.100 0.113 0.000 1.163 884 T CB -0.496 68.421 68.868 0.081 0.000 0.865 884 T HN 0.659 nan 8.240 nan 0.000 0.407 885 N N 1.475 120.245 118.700 0.116 0.000 2.920 885 N HA 0.498 5.239 4.740 0.002 0.000 0.310 885 N C -0.199 175.361 175.510 0.084 0.000 1.384 885 N CA -0.097 53.004 53.050 0.084 0.000 1.083 885 N CB -0.547 37.979 38.487 0.066 0.000 1.389 885 N HN 0.310 nan 8.380 nan 0.000 0.521 886 L N 0.430 121.712 121.223 0.098 0.000 2.290 886 L HA 0.305 4.646 4.340 0.002 0.000 0.284 886 L C -0.630 176.252 176.870 0.021 0.000 1.078 886 L CA -0.477 54.406 54.840 0.072 0.000 0.815 886 L CB 1.514 43.631 42.059 0.097 0.000 1.162 886 L HN 0.359 nan 8.230 nan 0.000 0.435 887 D N 4.114 124.513 120.400 -0.002 0.000 2.472 887 D HA 0.285 4.926 4.640 0.002 0.000 0.234 887 D C -0.747 175.489 176.300 -0.107 0.000 1.088 887 D CA -0.291 53.690 54.000 -0.032 0.000 0.882 887 D CB 1.215 42.013 40.800 -0.002 0.000 1.037 887 D HN 0.166 nan 8.370 nan 0.000 0.520 888 V N 1.083 120.892 119.914 -0.175 0.000 2.435 888 V HA 0.648 4.769 4.120 0.002 0.000 0.290 888 V C -0.339 175.645 176.094 -0.183 0.000 1.030 888 V CA -0.674 61.447 62.300 -0.298 0.000 0.881 888 V CB 1.438 32.967 31.823 -0.491 0.000 0.983 888 V HN 0.224 nan 8.190 nan 0.000 0.445 889 K N 3.412 123.694 120.400 -0.198 0.000 2.270 889 K HA 0.626 4.948 4.320 0.002 0.000 0.255 889 K C -0.920 175.417 176.600 -0.438 0.000 0.936 889 K CA -0.522 55.590 56.287 -0.291 0.000 0.809 889 K CB 2.266 34.578 32.500 -0.313 0.000 1.131 889 K HN 0.817 nan 8.250 nan 0.000 0.427 890 E N 1.878 121.785 120.200 -0.487 0.000 2.197 890 E HA 0.361 4.712 4.350 0.002 0.000 0.281 890 E C -1.163 174.937 176.600 -0.833 0.000 0.995 890 E CA -0.285 55.737 56.400 -0.631 0.000 0.808 890 E CB 0.810 30.195 29.700 -0.526 0.000 1.093 890 E HN 0.248 nan 8.360 nan 0.000 0.394 891 F N 2.079 121.703 119.950 -0.544 0.000 2.546 891 F HA 0.557 5.085 4.527 0.002 0.000 0.320 891 F C -0.151 175.369 175.800 -0.468 0.000 1.076 891 F CA -0.950 56.820 58.000 -0.385 0.000 0.928 891 F CB 1.194 40.032 39.000 -0.269 0.000 1.189 891 F HN 0.213 nan 8.300 nan 0.000 0.465 892 I N 3.705 124.226 120.570 -0.082 0.000 2.509 892 I HA 0.405 4.576 4.170 0.002 0.000 0.293 892 I C -2.443 173.634 176.117 -0.067 0.000 1.020 892 I CA -2.393 58.856 61.300 -0.085 0.000 1.088 892 I CB 2.046 40.028 38.000 -0.030 0.000 1.267 892 I HN 0.259 nan 8.210 nan 0.000 0.430 893 P HA 0.114 nan 4.420 nan 0.000 0.272 893 P C -0.860 176.382 177.300 -0.096 0.000 1.223 893 P CA -0.415 62.647 63.100 -0.063 0.000 0.784 893 P CB 0.807 32.489 31.700 -0.031 0.000 0.923 894 L N 4.841 125.985 121.223 -0.132 0.000 2.380 894 L HA 0.326 4.667 4.340 0.002 0.000 0.273 894 L C -1.940 174.922 176.870 -0.014 0.000 1.138 894 L CA -1.802 52.890 54.840 -0.246 0.000 0.832 894 L CB -0.690 41.101 42.059 -0.445 0.000 1.124 894 L HN 0.259 nan 8.230 nan 0.000 0.454 895 P HA 0.179 nan 4.420 nan 0.000 0.264 895 P C 0.707 178.147 177.300 0.233 0.000 1.193 895 P CA 0.568 63.760 63.100 0.153 0.000 0.763 895 P CB 0.576 32.395 31.700 0.198 0.000 0.810 896 G N 1.969 110.821 108.800 0.087 0.000 2.162 896 G HA2 -0.221 3.740 3.960 0.002 0.000 0.260 896 G HA3 -0.221 3.740 3.960 0.002 0.000 0.260 896 G C 0.108 174.792 174.900 -0.359 0.000 0.976 896 G CA -0.196 44.861 45.100 -0.072 0.000 0.655 896 G HN 0.750 nan 8.290 nan 0.000 0.533 897 H N -0.956 118.152 119.070 0.063 0.000 2.596 897 H HA 0.220 4.777 4.556 0.002 0.000 0.240 897 H C -2.175 173.154 175.328 0.002 0.000 1.406 897 H CA -0.820 55.253 56.048 0.042 0.000 1.504 897 H CB 1.617 31.421 29.762 0.070 0.000 1.688 897 H HN 0.138 nan 8.280 nan 0.000 0.546 898 P HA -0.100 nan 4.420 nan 0.000 0.222 898 P C 0.956 178.261 177.300 0.009 0.000 1.147 898 P CA 1.051 64.163 63.100 0.020 0.000 0.790 898 P CB 0.535 32.237 31.700 0.003 0.000 0.780 899 D N -1.136 119.281 120.400 0.028 0.000 2.348 899 D HA -0.000 4.641 4.640 0.002 0.000 0.211 899 D C 0.440 176.729 176.300 -0.019 0.000 0.998 899 D CA 0.720 54.720 54.000 -0.001 0.000 0.873 899 D CB 0.053 40.859 40.800 0.010 0.000 0.925 899 D HN 0.201 nan 8.370 nan 0.000 0.524 900 E N 1.054 121.258 120.200 0.007 0.000 2.109 900 E HA 0.246 4.597 4.350 0.002 0.000 0.278 900 E C -0.445 176.114 176.600 -0.068 0.000 0.954 900 E CA -0.593 55.790 56.400 -0.028 0.000 0.779 900 E CB 1.846 31.538 29.700 -0.013 0.000 1.093 900 E HN -0.015 nan 8.360 nan 0.000 0.401 901 L N 2.313 123.474 121.223 -0.103 0.000 2.334 901 L HA 0.453 4.794 4.340 0.002 0.000 0.275 901 L C -0.179 176.671 176.870 -0.034 0.000 1.036 901 L CA -0.909 53.866 54.840 -0.108 0.000 0.807 901 L CB 1.663 43.560 42.059 -0.270 0.000 1.231 901 L HN 0.220 nan 8.230 nan 0.000 0.438 902 V N 2.348 122.260 119.914 -0.003 0.000 2.638 902 V HA 0.417 4.538 4.120 0.002 0.000 0.306 902 V C -0.268 175.869 176.094 0.072 0.000 1.052 902 V CA -0.642 61.630 62.300 -0.046 0.000 0.885 902 V CB 1.859 33.391 31.823 -0.486 0.000 0.999 902 V HN 0.875 nan 8.190 nan 0.000 0.424 903 E N 3.999 124.252 120.200 0.087 0.000 2.415 903 E HA 0.008 4.360 4.350 0.002 0.000 0.263 903 E C 0.249 176.740 176.600 -0.181 0.000 0.995 903 E CA 0.213 56.463 56.400 -0.251 0.000 0.915 903 E CB 0.624 30.142 29.700 -0.304 0.000 0.951 903 E HN 0.780 nan 8.360 nan 0.000 0.449 904 Y N 4.462 124.573 120.300 -0.314 0.000 2.224 904 Y HA -0.229 4.322 4.550 0.002 0.000 0.289 904 Y C 2.091 177.931 175.900 -0.100 0.000 1.146 904 Y CA 1.782 59.781 58.100 -0.169 0.000 1.182 904 Y CB 0.110 38.498 38.460 -0.121 0.000 0.983 904 Y HN 0.319 nan 8.280 nan 0.000 0.524 905 K N 0.352 120.660 120.400 -0.153 0.000 2.283 905 K HA -0.119 4.202 4.320 0.002 0.000 0.202 905 K C 1.915 178.413 176.600 -0.170 0.000 1.048 905 K CA 1.245 57.425 56.287 -0.178 0.000 0.948 905 K CB -0.311 32.141 32.500 -0.081 0.000 0.742 905 K HN 0.521 nan 8.250 nan 0.000 0.458 906 E N 0.503 120.613 120.200 -0.151 0.000 2.028 906 E HA -0.052 4.299 4.350 0.002 0.000 0.191 906 E C 2.080 178.612 176.600 -0.113 0.000 0.988 906 E CA 1.215 57.558 56.400 -0.095 0.000 0.799 906 E CB -0.174 29.489 29.700 -0.062 0.000 0.755 906 E HN 0.370 nan 8.360 nan 0.000 0.447 907 L N 0.653 121.764 121.223 -0.188 0.000 2.083 907 L HA -0.183 4.158 4.340 0.002 0.000 0.209 907 L C 2.634 179.401 176.870 -0.172 0.000 1.083 907 L CA 0.676 55.414 54.840 -0.170 0.000 0.752 907 L CB -0.474 41.466 42.059 -0.198 0.000 0.899 907 L HN 0.123 nan 8.230 nan 0.000 0.433 908 L N -0.362 120.697 121.223 -0.274 0.000 2.012 908 L HA -0.156 4.185 4.340 0.002 0.000 0.210 908 L C 2.747 179.552 176.870 -0.109 0.000 1.073 908 L CA 1.539 56.250 54.840 -0.215 0.000 0.748 908 L CB -1.327 40.568 42.059 -0.273 0.000 0.891 908 L HN 0.318 nan 8.230 nan 0.000 0.431 909 G N 0.276 109.021 108.800 -0.092 0.000 2.469 909 G HA2 -0.240 3.721 3.960 0.002 0.000 0.219 909 G HA3 -0.240 3.721 3.960 0.002 0.000 0.219 909 G C 1.616 176.503 174.900 -0.021 0.000 1.150 909 G CA 0.762 45.835 45.100 -0.045 0.000 0.763 909 G HN 0.256 nan 8.290 nan 0.000 0.561 910 L N -0.146 121.070 121.223 -0.012 0.000 2.141 910 L HA 0.005 4.346 4.340 0.002 0.000 0.209 910 L C 2.720 179.596 176.870 0.009 0.000 1.094 910 L CA 1.084 55.934 54.840 0.017 0.000 0.763 910 L CB -0.303 41.789 42.059 0.054 0.000 0.908 910 L HN 0.326 nan 8.230 nan 0.000 0.437 911 E N 0.858 121.052 120.200 -0.010 0.000 2.046 911 E HA -0.220 4.131 4.350 0.002 0.000 0.190 911 E C 2.490 179.086 176.600 -0.006 0.000 0.982 911 E CA 1.427 57.822 56.400 -0.007 0.000 0.800 911 E CB 0.120 29.807 29.700 -0.021 0.000 0.756 911 E HN 0.398 nan 8.360 nan 0.000 0.449 912 K N 0.589 120.981 120.400 -0.014 0.000 2.152 912 K HA -0.119 4.202 4.320 0.002 0.000 0.206 912 K C 1.800 178.398 176.600 -0.002 0.000 1.048 912 K CA 1.781 58.063 56.287 -0.009 0.000 0.933 912 K CB -0.770 31.722 32.500 -0.014 0.000 0.721 912 K HN 0.185 nan 8.250 nan 0.000 0.447 913 M N -0.957 118.644 119.600 0.001 0.000 2.476 913 M HA 0.111 4.592 4.480 0.002 0.000 0.262 913 M C 1.397 177.702 176.300 0.009 0.000 1.079 913 M CA 0.935 56.239 55.300 0.006 0.000 1.104 913 M CB 0.204 32.810 32.600 0.010 0.000 1.409 913 M HN 0.576 nan 8.290 nan 0.000 0.467 914 G N 2.433 111.239 108.800 0.010 0.000 2.256 914 G HA2 -0.233 3.728 3.960 0.002 0.000 0.272 914 G HA3 -0.233 3.728 3.960 0.002 0.000 0.272 914 G C -0.397 174.514 174.900 0.018 0.000 1.076 914 G CA -0.223 44.884 45.100 0.013 0.000 0.882 914 G HN 0.456 nan 8.290 nan 0.000 0.497 915 R N -0.260 120.255 120.500 0.024 0.000 2.393 915 R HA 0.364 4.705 4.340 0.002 0.000 0.315 915 R C -0.088 176.239 176.300 0.045 0.000 0.952 915 R CA -0.825 55.295 56.100 0.033 0.000 0.842 915 R CB 1.510 31.833 30.300 0.039 0.000 1.163 915 R HN 0.103 nan 8.270 nan 0.000 0.450 916 D N 1.960 122.388 120.400 0.046 0.000 2.350 916 D HA -0.038 4.603 4.640 0.002 0.000 0.213 916 D C -0.282 176.069 176.300 0.084 0.000 1.031 916 D CA 0.510 54.545 54.000 0.057 0.000 0.861 916 D CB 0.696 41.524 40.800 0.046 0.000 0.926 916 D HN 0.580 nan 8.370 nan 0.000 0.520 917 E N -0.399 119.852 120.200 0.086 0.000 2.179 917 E HA 0.205 4.556 4.350 0.002 0.000 0.275 917 E C -1.059 175.642 176.600 0.168 0.000 0.945 917 E CA -1.071 55.397 56.400 0.113 0.000 0.792 917 E CB 1.420 31.156 29.700 0.061 0.000 1.125 917 E HN 0.027 nan 8.360 nan 0.000 0.397 918 Y N 2.999 123.362 120.300 0.107 0.000 2.342 918 Y HA 0.325 4.876 4.550 0.002 0.000 0.338 918 Y C -1.243 174.756 175.900 0.165 0.000 0.965 918 Y CA -0.981 57.189 58.100 0.116 0.000 1.159 918 Y CB 1.024 39.553 38.460 0.114 0.000 1.157 918 Y HN 0.395 nan 8.280 nan 0.000 0.486 919 V N 5.946 125.597 119.914 -0.438 0.000 2.364 919 V HA 0.222 4.343 4.120 0.002 0.000 0.272 919 V C 0.097 175.862 176.094 -0.549 0.000 1.036 919 V CA -0.564 61.536 62.300 -0.334 0.000 0.880 919 V CB 1.100 32.812 31.823 -0.186 0.000 0.991 919 V HN 0.814 nan 8.190 nan 0.000 0.460 920 S N 4.198 119.736 115.700 -0.269 0.000 2.415 920 S HA 0.384 4.855 4.470 0.002 0.000 0.313 920 S C 1.426 175.975 174.600 -0.086 0.000 1.067 920 S CA -0.003 58.105 58.200 -0.153 0.000 1.099 920 S CB 0.724 64.005 63.200 0.135 0.000 0.991 920 S HN 0.950 nan 8.310 nan 0.000 0.491 921 G N 4.444 113.183 108.800 -0.102 0.000 2.459 921 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 921 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 921 G C 1.364 176.240 174.900 -0.039 0.000 1.183 921 G CA 0.746 45.808 45.100 -0.063 0.000 0.776 921 G HN 0.679 nan 8.290 nan 0.000 0.552 922 K N -0.389 119.993 120.400 -0.029 0.000 2.103 922 K HA 0.077 4.398 4.320 0.002 0.000 0.207 922 K C 2.335 178.921 176.600 -0.024 0.000 1.048 922 K CA 0.819 57.094 56.287 -0.020 0.000 0.930 922 K CB -0.182 32.311 32.500 -0.013 0.000 0.716 922 K HN 0.318 nan 8.250 nan 0.000 0.444 923 L N 0.143 121.347 121.223 -0.032 0.000 2.567 923 L HA 0.067 4.408 4.340 0.002 0.000 0.225 923 L C -0.132 176.714 176.870 -0.040 0.000 1.119 923 L CA 0.135 54.942 54.840 -0.055 0.000 0.871 923 L CB -0.003 41.979 42.059 -0.128 0.000 1.036 923 L HN 0.189 nan 8.230 nan 0.000 0.459 924 E N 1.049 121.227 120.200 -0.037 0.000 2.320 924 E HA -0.208 4.143 4.350 0.002 0.000 0.234 924 E C -0.371 176.188 176.600 -0.068 0.000 1.183 924 E CA 0.604 56.977 56.400 -0.045 0.000 0.713 924 E CB -1.060 28.620 29.700 -0.032 0.000 1.226 924 E HN 0.471 nan 8.360 nan 0.000 0.382 925 K N -0.310 120.037 120.400 -0.089 0.000 2.512 925 K HA 0.664 4.985 4.320 0.002 0.000 0.263 925 K C -1.152 175.307 176.600 -0.235 0.000 0.966 925 K CA -0.750 55.419 56.287 -0.197 0.000 0.851 925 K CB 2.942 35.278 32.500 -0.273 0.000 1.395 925 K HN -0.009 nan 8.250 nan 0.000 0.440 926 V N 2.565 122.261 119.914 -0.362 0.000 2.531 926 V HA 0.650 4.771 4.120 0.002 0.000 0.301 926 V C -1.750 174.145 176.094 -0.331 0.000 1.034 926 V CA -0.440 61.727 62.300 -0.221 0.000 0.865 926 V CB 0.707 32.470 31.823 -0.101 0.000 0.995 926 V HN 0.611 nan 8.190 nan 0.000 0.424 927 F N 3.331 123.336 119.950 0.092 0.000 2.541 927 F HA 0.673 5.201 4.527 0.002 0.000 0.331 927 F C 0.717 176.589 175.800 0.120 0.000 1.057 927 F CA -0.649 57.427 58.000 0.126 0.000 0.975 927 F CB 2.085 41.199 39.000 0.191 0.000 1.246 927 F HN 0.546 nan 8.300 nan 0.000 0.484 928 S N 0.473 116.345 115.700 0.288 0.000 2.489 928 S HA 0.328 4.799 4.470 0.002 0.000 0.277 928 S C 0.725 175.424 174.600 0.165 0.000 1.230 928 S CA -0.663 57.646 58.200 0.181 0.000 1.053 928 S CB 0.865 64.140 63.200 0.125 0.000 0.955 928 S HN 0.471 nan 8.310 nan 0.000 0.488 929 V N 5.423 125.418 119.914 0.134 0.000 2.270 929 V HA -0.112 4.009 4.120 0.002 0.000 0.245 929 V C 2.561 178.689 176.094 0.058 0.000 1.043 929 V CA 2.294 64.647 62.300 0.087 0.000 1.014 929 V CB -1.114 30.753 31.823 0.074 0.000 0.645 929 V HN 0.911 nan 8.190 nan 0.000 0.447 930 S N -0.292 115.444 115.700 0.059 0.000 2.353 930 S HA -0.270 4.201 4.470 0.002 0.000 0.222 930 S C 2.014 176.650 174.600 0.060 0.000 1.035 930 S CA 1.863 60.094 58.200 0.051 0.000 1.025 930 S CB -0.330 62.898 63.200 0.047 0.000 0.902 930 S HN 0.550 nan 8.310 nan 0.000 0.440 931 K N 0.519 120.962 120.400 0.071 0.000 2.148 931 K HA 0.117 4.439 4.320 0.002 0.000 0.204 931 K C 2.215 178.861 176.600 0.077 0.000 1.050 931 K CA 1.000 57.331 56.287 0.074 0.000 0.942 931 K CB -0.159 32.390 32.500 0.081 0.000 0.724 931 K HN 0.328 nan 8.250 nan 0.000 0.446 932 M N 0.352 120.000 119.600 0.080 0.000 2.156 932 M HA -0.128 4.353 4.480 0.002 0.000 0.264 932 M C 2.030 178.374 176.300 0.073 0.000 1.067 932 M CA 1.399 56.736 55.300 0.063 0.000 1.131 932 M CB -0.244 32.373 32.600 0.027 0.000 1.368 932 M HN 0.117 nan 8.290 nan 0.000 0.416 933 L N 0.185 121.453 121.223 0.076 0.000 2.012 933 L HA -0.271 4.070 4.340 0.002 0.000 0.210 933 L C 1.906 178.847 176.870 0.117 0.000 1.073 933 L CA 1.212 56.122 54.840 0.117 0.000 0.748 933 L CB -0.778 41.328 42.059 0.077 0.000 0.891 933 L HN 0.273 nan 8.230 nan 0.000 0.431 934 D N -0.636 119.813 120.400 0.083 0.000 2.263 934 D HA -0.136 4.505 4.640 0.002 0.000 0.208 934 D C 2.279 178.615 176.300 0.060 0.000 0.971 934 D CA 1.460 55.501 54.000 0.069 0.000 0.867 934 D CB -0.063 40.770 40.800 0.056 0.000 0.929 934 D HN 0.365 nan 8.370 nan 0.000 0.492 935 S N -0.949 114.788 115.700 0.061 0.000 2.561 935 S HA 0.015 4.486 4.470 0.002 0.000 0.225 935 S C 1.742 176.362 174.600 0.034 0.000 0.977 935 S CA 0.146 58.374 58.200 0.046 0.000 0.926 935 S CB 0.294 63.523 63.200 0.049 0.000 0.769 935 S HN 0.077 nan 8.310 nan 0.000 0.533 936 V N 0.236 120.180 119.914 0.051 0.000 3.151 936 V HA 0.292 4.413 4.120 0.002 0.000 0.241 936 V C 1.600 177.699 176.094 0.009 0.000 1.173 936 V CA 0.334 62.642 62.300 0.013 0.000 1.154 936 V CB 0.146 32.006 31.823 0.062 0.000 0.898 936 V HN 0.398 nan 8.190 nan 0.000 0.473 937 I N -1.941 118.679 120.570 0.084 0.000 4.222 937 I HA 0.371 4.542 4.170 0.002 0.000 0.256 937 I C 0.729 176.889 176.117 0.071 0.000 0.969 937 I CA 0.570 61.927 61.300 0.096 0.000 2.156 937 I CB 0.256 38.369 38.000 0.189 0.000 1.559 937 I HN 0.271 nan 8.210 nan 0.000 0.467 938 S N 0.000 115.749 115.700 0.082 0.000 2.498 938 S HA 0.000 4.471 4.470 0.002 0.000 0.327 938 S CA 0.000 58.235 58.200 0.058 0.000 1.107 938 S CB 0.000 63.233 63.200 0.055 0.000 0.593 938 S HN 0.000 nan 8.310 nan 0.000 0.517