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 2q5y_1_A DATA FIRST_RESID 712 DATA SEQUENCE MHPAGIILTK VGYYTIPSMD DLAKITNEKG ECIVSDFTIG RKGYGSIYFE DATA SEQUENCE GDVNLTNLNL DDIVHIRRKE VVVYLDDNQK PPVGEGLNRK AEVTLDGVWP DATA SEQUENCE TDKTSRCLIK SPDRLADINY EGRLEAVSRK QGAQFKEYRP ETGSWVFKVS DATA SEQUENCE HF 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 712 M HA 0.000 nan 4.480 nan 0.000 0.227 712 M C 0.000 176.331 176.300 0.052 0.000 1.140 712 M CA 0.000 55.320 55.300 0.034 0.000 0.988 712 M CB 0.000 32.608 32.600 0.014 0.000 1.302 713 H N 3.598 122.657 119.070 -0.018 0.000 2.459 713 H HA 0.439 4.995 4.556 0.000 0.000 0.332 713 H C -2.033 173.281 175.328 -0.023 0.000 1.094 713 H CA -1.281 54.755 56.048 -0.019 0.000 1.224 713 H CB 2.071 31.819 29.762 -0.023 0.000 1.449 713 H HN 0.280 nan 8.280 nan 0.000 0.484 714 P HA -0.174 nan 4.420 nan 0.000 0.218 714 P C 0.673 178.019 177.300 0.076 0.000 1.154 714 P CA 2.246 65.282 63.100 -0.108 0.000 0.872 714 P CB 0.169 31.733 31.700 -0.228 0.000 0.790 715 A N -1.728 121.296 122.820 0.339 0.000 2.307 715 A HA 0.476 4.796 4.320 0.000 0.000 0.218 715 A C 1.513 179.158 177.584 0.101 0.000 1.228 715 A CA 0.544 52.696 52.037 0.192 0.000 0.857 715 A CB -1.058 18.036 19.000 0.158 0.000 0.897 715 A HN 0.238 nan 8.150 nan 0.000 0.495 716 G N -0.218 108.670 108.800 0.147 0.000 2.179 716 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 716 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 716 G C 0.060 174.927 174.900 -0.054 0.000 1.010 716 G CA 0.443 45.565 45.100 0.037 0.000 0.736 716 G HN 0.530 nan 8.290 nan 0.000 0.513 717 I N 0.357 120.822 120.570 -0.175 0.000 2.395 717 I HA 0.442 4.612 4.170 0.000 0.000 0.289 717 I C 0.691 176.682 176.117 -0.210 0.000 1.023 717 I CA -0.451 60.667 61.300 -0.303 0.000 1.350 717 I CB 1.023 38.670 38.000 -0.588 0.000 1.409 717 I HN -0.018 nan 8.210 nan 0.000 0.507 718 I N 7.365 127.842 120.570 -0.155 0.000 2.389 718 I HA 0.390 4.561 4.170 0.000 0.000 0.288 718 I C -0.956 175.085 176.117 -0.126 0.000 0.999 718 I CA -0.578 60.657 61.300 -0.110 0.000 1.129 718 I CB 1.835 39.783 38.000 -0.088 0.000 1.288 718 I HN 0.334 nan 8.210 nan 0.000 0.444 719 L N 6.468 127.632 121.223 -0.098 0.000 2.541 719 L HA 0.436 4.776 4.340 0.000 0.000 0.266 719 L C 0.365 177.194 176.870 -0.068 0.000 0.966 719 L CA 0.195 54.971 54.840 -0.107 0.000 0.871 719 L CB 1.705 43.723 42.059 -0.069 0.000 1.232 719 L HN 0.707 nan 8.230 nan 0.000 0.408 720 T N -0.672 113.824 114.554 -0.098 0.000 3.009 720 T HA 0.299 4.649 4.350 0.000 0.000 0.267 720 T C 0.600 175.266 174.700 -0.057 0.000 0.942 720 T CA -0.272 61.795 62.100 -0.053 0.000 0.883 720 T CB -0.051 68.789 68.868 -0.047 0.000 1.192 720 T HN 0.387 nan 8.240 nan 0.000 0.524 721 K N 2.276 122.588 120.400 -0.146 0.000 2.472 721 K HA 0.323 4.643 4.320 0.000 0.000 0.280 721 K C -0.232 176.404 176.600 0.059 0.000 1.028 721 K CA -0.177 56.026 56.287 -0.140 0.000 1.045 721 K CB 0.636 32.836 32.500 -0.500 0.000 0.902 721 K HN 0.109 nan 8.250 nan 0.000 0.478 722 V N 3.209 123.177 119.914 0.089 0.000 2.599 722 V HA 0.076 4.196 4.120 0.000 0.000 0.300 722 V C 1.527 177.746 176.094 0.208 0.000 1.034 722 V CA 1.679 64.057 62.300 0.130 0.000 1.115 722 V CB 0.435 32.312 31.823 0.090 0.000 0.934 722 V HN 1.135 nan 8.190 nan 0.000 0.485 723 G N 3.930 112.844 108.800 0.191 0.000 2.258 723 G HA2 -0.249 3.711 3.960 0.000 0.000 0.233 723 G HA3 -0.249 3.711 3.960 0.000 0.000 0.233 723 G C -0.059 174.936 174.900 0.157 0.000 1.006 723 G CA -0.088 45.110 45.100 0.163 0.000 0.620 723 G HN 0.577 nan 8.290 nan 0.000 0.511 724 Y N 0.683 121.003 120.300 0.034 0.000 2.300 724 Y HA 0.620 5.170 4.550 0.000 0.000 0.328 724 Y C 0.637 176.570 175.900 0.054 0.000 1.270 724 Y CA 0.151 58.219 58.100 -0.053 0.000 1.352 724 Y CB 0.747 39.133 38.460 -0.123 0.000 1.286 724 Y HN 0.578 nan 8.280 nan 0.000 0.536 725 Y N -2.181 118.185 120.300 0.110 0.000 2.713 725 Y HA 0.710 5.260 4.550 0.000 0.000 0.335 725 Y C -1.148 174.772 175.900 0.034 0.000 1.222 725 Y CA -1.564 56.574 58.100 0.063 0.000 1.061 725 Y CB 0.869 39.344 38.460 0.026 0.000 1.314 725 Y HN 0.541 nan 8.280 nan 0.000 0.453 726 T N -0.166 114.532 114.554 0.241 0.000 2.906 726 T HA 0.833 5.183 4.350 0.000 0.000 0.295 726 T C -1.192 173.648 174.700 0.234 0.000 1.075 726 T CA -0.741 61.437 62.100 0.131 0.000 1.005 726 T CB 1.954 70.988 68.868 0.275 0.000 1.136 726 T HN 0.768 nan 8.240 nan 0.000 0.498 727 I N 2.244 122.892 120.570 0.129 0.000 2.468 727 I HA 0.367 4.537 4.170 0.000 0.000 0.284 727 I C -2.655 173.600 176.117 0.230 0.000 1.038 727 I CA -2.595 58.806 61.300 0.167 0.000 1.083 727 I CB 2.404 40.487 38.000 0.138 0.000 1.223 727 I HN 0.409 nan 8.210 nan 0.000 0.443 728 P HA 0.075 nan 4.420 nan 0.000 0.271 728 P C -0.123 177.301 177.300 0.206 0.000 1.233 728 P CA -0.281 62.932 63.100 0.189 0.000 0.789 728 P CB 0.487 32.282 31.700 0.158 0.000 0.951 729 S N 1.069 116.864 115.700 0.158 0.000 2.587 729 S HA 0.055 4.526 4.470 0.000 0.000 0.260 729 S C 1.396 176.096 174.600 0.167 0.000 1.353 729 S CA -0.334 57.961 58.200 0.159 0.000 0.995 729 S CB -0.087 63.182 63.200 0.114 0.000 0.912 729 S HN 0.229 nan 8.310 nan 0.000 0.568 730 M N 1.025 120.722 119.600 0.162 0.000 2.213 730 M HA -0.097 4.383 4.480 0.000 0.000 0.263 730 M C 1.289 177.721 176.300 0.220 0.000 1.062 730 M CA 1.326 56.731 55.300 0.176 0.000 1.105 730 M CB -1.672 31.015 32.600 0.145 0.000 1.385 730 M HN 0.696 nan 8.290 nan 0.000 0.417 731 D N 0.623 121.107 120.400 0.141 0.000 2.097 731 D HA -0.146 4.494 4.640 0.000 0.000 0.195 731 D C 1.601 177.948 176.300 0.077 0.000 0.989 731 D CA 1.201 55.255 54.000 0.089 0.000 0.827 731 D CB -0.319 40.518 40.800 0.062 0.000 0.966 731 D HN 0.333 nan 8.370 nan 0.000 0.456 732 D N 0.362 120.816 120.400 0.091 0.000 2.149 732 D HA -0.045 4.596 4.640 0.000 0.000 0.201 732 D C 2.397 178.753 176.300 0.093 0.000 0.972 732 D CA 0.201 54.248 54.000 0.078 0.000 0.835 732 D CB -0.135 40.714 40.800 0.081 0.000 0.966 732 D HN 0.216 nan 8.370 nan 0.000 0.476 733 L N 0.861 122.171 121.223 0.145 0.000 2.127 733 L HA -0.177 4.163 4.340 0.000 0.000 0.211 733 L C 2.547 179.524 176.870 0.179 0.000 1.089 733 L CA 0.951 55.883 54.840 0.153 0.000 0.757 733 L CB -0.388 41.759 42.059 0.146 0.000 0.899 733 L HN -0.019 nan 8.230 nan 0.000 0.434 734 A N 0.388 123.303 122.820 0.159 0.000 1.855 734 A HA -0.215 4.105 4.320 0.000 0.000 0.215 734 A C 2.307 179.850 177.584 -0.069 0.000 1.191 734 A CA 1.635 53.585 52.037 -0.146 0.000 0.613 734 A CB -0.356 18.392 19.000 -0.422 0.000 0.829 734 A HN 0.298 nan 8.150 nan 0.000 0.442 735 K N -0.003 120.378 120.400 -0.032 0.000 2.059 735 K HA -0.180 4.140 4.320 0.000 0.000 0.212 735 K C 1.619 178.215 176.600 -0.006 0.000 1.050 735 K CA 1.881 58.157 56.287 -0.019 0.000 0.927 735 K CB -0.687 31.812 32.500 -0.001 0.000 0.714 735 K HN 0.802 nan 8.250 nan 0.000 0.447 736 I N -0.297 120.280 120.570 0.012 0.000 3.620 736 I HA 0.022 4.192 4.170 0.000 0.000 0.305 736 I C -0.402 175.719 176.117 0.007 0.000 1.243 736 I CA 0.157 61.464 61.300 0.012 0.000 1.196 736 I CB -0.317 37.696 38.000 0.021 0.000 1.004 736 I HN -0.178 nan 8.210 nan 0.000 0.487 737 T N 3.045 117.601 114.554 0.003 0.000 2.845 737 T HA 0.228 4.578 4.350 0.000 0.000 0.288 737 T C 0.269 174.963 174.700 -0.010 0.000 0.980 737 T CA -0.458 61.643 62.100 0.002 0.000 1.071 737 T CB 0.839 69.713 68.868 0.011 0.000 0.941 737 T HN 0.567 nan 8.240 nan 0.000 0.487 738 N N 2.145 120.840 118.700 -0.009 0.000 2.424 738 N HA 0.142 4.882 4.740 0.000 0.000 0.257 738 N C 0.562 176.064 175.510 -0.013 0.000 1.250 738 N CA -0.785 52.259 53.050 -0.011 0.000 0.946 738 N CB 1.122 39.603 38.487 -0.011 0.000 1.175 738 N HN 0.551 nan 8.380 nan 0.000 0.477 739 E N -0.155 120.037 120.200 -0.013 0.000 2.455 739 E HA -0.155 4.195 4.350 0.000 0.000 0.202 739 E C 0.513 177.106 176.600 -0.013 0.000 1.045 739 E CA 0.898 57.289 56.400 -0.014 0.000 0.872 739 E CB -0.022 29.671 29.700 -0.013 0.000 0.792 739 E HN 0.560 nan 8.360 nan 0.000 0.542 740 K N -0.430 119.963 120.400 -0.011 0.000 2.417 740 K HA 0.100 4.420 4.320 0.000 0.000 0.196 740 K C 0.870 177.464 176.600 -0.010 0.000 1.023 740 K CA 0.396 56.676 56.287 -0.011 0.000 1.122 740 K CB 0.812 33.305 32.500 -0.011 0.000 0.850 740 K HN 0.184 nan 8.250 nan 0.000 0.521 741 G N 2.013 110.808 108.800 -0.008 0.000 2.143 741 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 741 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 741 G C -0.423 174.476 174.900 -0.000 0.000 0.991 741 G CA 0.002 45.101 45.100 -0.001 0.000 0.689 741 G HN 0.390 nan 8.290 nan 0.000 0.522 742 E N -0.736 119.459 120.200 -0.008 0.000 2.204 742 E HA 0.552 4.902 4.350 0.000 0.000 0.276 742 E C -0.395 176.195 176.600 -0.017 0.000 0.974 742 E CA -0.511 55.878 56.400 -0.018 0.000 0.815 742 E CB 2.113 31.799 29.700 -0.023 0.000 1.119 742 E HN 0.293 nan 8.360 nan 0.000 0.393 743 C N 4.780 124.058 119.300 -0.037 0.000 2.397 743 C HA 0.591 5.051 4.460 0.000 0.000 0.325 743 C C -1.087 173.850 174.990 -0.089 0.000 1.201 743 C CA -0.371 58.618 59.018 -0.047 0.000 1.377 743 C CB -0.590 27.125 27.740 -0.042 0.000 2.038 743 C HN 0.674 nan 8.230 nan 0.000 0.457 744 I N 6.770 127.297 120.570 -0.071 0.000 2.497 744 I HA 0.432 4.602 4.170 0.000 0.000 0.284 744 I C -0.371 175.711 176.117 -0.058 0.000 1.060 744 I CA -0.292 60.960 61.300 -0.080 0.000 1.071 744 I CB 1.575 39.543 38.000 -0.054 0.000 1.216 744 I HN 0.414 nan 8.210 nan 0.000 0.442 745 V N 4.913 124.781 119.914 -0.076 0.000 3.019 745 V HA 0.591 4.711 4.120 0.000 0.000 0.317 745 V C -0.223 175.879 176.094 0.014 0.000 1.094 745 V CA -0.158 62.131 62.300 -0.019 0.000 1.000 745 V CB 2.617 34.438 31.823 -0.003 0.000 1.060 745 V HN 0.714 nan 8.190 nan 0.000 0.443 746 S N 2.936 118.669 115.700 0.055 0.000 2.451 746 S HA 0.540 5.010 4.470 0.000 0.000 0.301 746 S C -1.181 173.494 174.600 0.125 0.000 1.116 746 S CA -0.367 57.877 58.200 0.073 0.000 1.093 746 S CB 0.937 64.174 63.200 0.061 0.000 1.017 746 S HN 0.919 nan 8.310 nan 0.000 0.482 747 D N 1.389 121.862 120.400 0.121 0.000 3.061 747 D HA -0.166 4.474 4.640 0.000 0.000 0.252 747 D C -0.978 175.486 176.300 0.274 0.000 1.080 747 D CA 0.594 54.692 54.000 0.164 0.000 0.871 747 D CB -1.293 39.673 40.800 0.278 0.000 1.018 747 D HN 0.406 nan 8.370 nan 0.000 0.425 748 F N 0.999 120.981 119.950 0.053 0.000 2.394 748 F HA 0.538 5.065 4.527 0.000 0.000 0.340 748 F C 0.293 176.248 175.800 0.258 0.000 1.105 748 F CA 0.046 58.118 58.000 0.121 0.000 1.124 748 F CB 1.370 40.377 39.000 0.012 0.000 1.145 748 F HN -0.094 nan 8.300 nan 0.000 0.505 749 T N 7.622 121.864 114.554 -0.520 0.000 2.886 749 T HA 0.566 4.916 4.350 0.000 0.000 0.292 749 T C -1.337 172.848 174.700 -0.859 0.000 1.012 749 T CA -0.518 61.331 62.100 -0.418 0.000 0.982 749 T CB 1.432 70.299 68.868 -0.002 0.000 1.018 749 T HN 0.642 nan 8.240 nan 0.000 0.451 750 I N 1.925 122.120 120.570 -0.625 0.000 2.534 750 I HA 0.773 4.943 4.170 0.000 0.000 0.288 750 I C -0.365 175.448 176.117 -0.508 0.000 1.077 750 I CA -0.168 60.806 61.300 -0.544 0.000 1.051 750 I CB 1.203 39.012 38.000 -0.318 0.000 1.234 750 I HN 0.794 nan 8.210 nan 0.000 0.425 751 G N 6.007 114.253 108.800 -0.923 0.000 2.866 751 G HA2 0.605 4.565 3.960 0.000 0.000 0.289 751 G HA3 0.605 4.565 3.960 0.000 0.000 0.289 751 G C -1.898 172.426 174.900 -0.960 0.000 1.396 751 G CA -0.918 43.677 45.100 -0.843 0.000 0.848 751 G HN 0.663 nan 8.290 nan 0.000 0.515 752 R N 0.638 120.797 120.500 -0.567 0.000 2.502 752 R HA 0.308 4.648 4.340 0.000 0.000 0.298 752 R C -0.470 175.825 176.300 -0.008 0.000 1.018 752 R CA -0.659 55.141 56.100 -0.501 0.000 0.899 752 R CB 0.989 30.695 30.300 -0.990 0.000 1.181 752 R HN 0.489 nan 8.270 nan 0.000 0.444 753 K N 1.959 122.468 120.400 0.181 0.000 2.511 753 K HA -0.046 4.274 4.320 0.000 0.000 0.277 753 K C 0.898 177.608 176.600 0.183 0.000 1.025 753 K CA 1.567 57.967 56.287 0.188 0.000 1.112 753 K CB 0.280 32.864 32.500 0.141 0.000 0.859 753 K HN 0.975 nan 8.250 nan 0.000 0.485 754 G N 2.244 111.099 108.800 0.093 0.000 2.245 754 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 754 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 754 G C 0.463 175.276 174.900 -0.144 0.000 0.985 754 G CA 0.530 45.618 45.100 -0.021 0.000 0.625 754 G HN 0.677 nan 8.290 nan 0.000 0.536 755 Y N -0.001 120.270 120.300 -0.048 0.000 2.607 755 Y HA 0.493 5.043 4.550 0.000 0.000 0.276 755 Y C 1.790 177.644 175.900 -0.077 0.000 1.117 755 Y CA 1.185 59.250 58.100 -0.058 0.000 1.273 755 Y CB 0.889 39.296 38.460 -0.087 0.000 1.282 755 Y HN 0.906 nan 8.280 nan 0.000 0.514 756 G N -0.560 108.268 108.800 0.048 0.000 2.343 756 G HA2 0.412 4.372 3.960 0.000 0.000 0.289 756 G HA3 0.412 4.372 3.960 0.000 0.000 0.289 756 G C -1.436 173.404 174.900 -0.099 0.000 1.295 756 G CA -0.404 44.674 45.100 -0.037 0.000 0.869 756 G HN 0.391 nan 8.290 nan 0.000 0.522 757 S N -1.519 114.101 115.700 -0.134 0.000 2.565 757 S HA 0.764 5.234 4.470 0.000 0.000 0.269 757 S C -1.276 173.213 174.600 -0.185 0.000 1.153 757 S CA -0.861 57.237 58.200 -0.169 0.000 0.835 757 S CB 1.716 64.856 63.200 -0.100 0.000 1.122 757 S HN 1.123 nan 8.310 nan 0.000 0.462 758 I N 2.264 122.718 120.570 -0.194 0.000 2.439 758 I HA 0.385 4.555 4.170 0.000 0.000 0.285 758 I C -1.540 174.419 176.117 -0.263 0.000 1.021 758 I CA -0.667 60.478 61.300 -0.257 0.000 1.091 758 I CB 1.587 39.447 38.000 -0.233 0.000 1.242 758 I HN 0.766 nan 8.210 nan 0.000 0.439 759 Y N 7.304 127.351 120.300 -0.422 0.000 2.328 759 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 759 Y C -1.439 174.252 175.900 -0.349 0.000 1.008 759 Y CA -1.217 56.718 58.100 -0.275 0.000 1.129 759 Y CB 0.936 39.290 38.460 -0.177 0.000 1.185 759 Y HN 0.307 nan 8.280 nan 0.000 0.476 760 F N 4.686 124.267 119.950 -0.616 0.000 2.382 760 F HA 0.381 4.908 4.527 0.000 0.000 0.361 760 F C 0.041 175.476 175.800 -0.608 0.000 1.109 760 F CA -0.832 56.917 58.000 -0.417 0.000 1.031 760 F CB 1.066 40.043 39.000 -0.038 0.000 1.234 760 F HN 0.432 nan 8.300 nan 0.000 0.445 761 E N 1.750 121.699 120.200 -0.418 0.000 2.343 761 E HA 0.582 4.932 4.350 0.000 0.000 0.269 761 E C 0.566 177.150 176.600 -0.027 0.000 1.047 761 E CA 0.025 56.289 56.400 -0.227 0.000 0.874 761 E CB 1.311 30.958 29.700 -0.088 0.000 1.033 761 E HN 0.864 nan 8.360 nan 0.000 0.409 762 G N 2.748 111.557 108.800 0.015 0.000 2.627 762 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 762 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 762 G C -1.072 173.848 174.900 0.033 0.000 1.331 762 G CA -0.809 44.311 45.100 0.033 0.000 0.891 762 G HN 0.565 nan 8.290 nan 0.000 0.539 763 D N 0.119 120.532 120.400 0.022 0.000 2.351 763 D HA 0.477 5.117 4.640 0.000 0.000 0.251 763 D C 0.174 176.462 176.300 -0.019 0.000 1.137 763 D CA 0.297 54.299 54.000 0.003 0.000 0.879 763 D CB 1.635 42.433 40.800 -0.003 0.000 1.181 763 D HN 0.493 nan 8.370 nan 0.000 0.448 764 V N 3.342 123.220 119.914 -0.061 0.000 2.525 764 V HA 0.177 4.297 4.120 0.000 0.000 0.299 764 V C 0.162 176.142 176.094 -0.189 0.000 1.034 764 V CA -1.009 61.206 62.300 -0.142 0.000 0.863 764 V CB 1.898 33.593 31.823 -0.215 0.000 0.999 764 V HN 0.398 nan 8.190 nan 0.000 0.423 765 N N 4.401 122.999 118.700 -0.170 0.000 2.469 765 N HA 0.338 5.078 4.740 0.000 0.000 0.239 765 N C 0.454 175.835 175.510 -0.215 0.000 1.053 765 N CA -0.195 52.761 53.050 -0.157 0.000 0.937 765 N CB 1.285 39.712 38.487 -0.100 0.000 1.163 765 N HN 0.695 nan 8.380 nan 0.000 0.509 766 L N 1.484 122.545 121.223 -0.270 0.000 2.591 766 L HA 0.101 4.441 4.340 0.000 0.000 0.228 766 L C 0.529 177.272 176.870 -0.212 0.000 1.133 766 L CA 0.123 54.770 54.840 -0.321 0.000 0.880 766 L CB -0.338 41.445 42.059 -0.460 0.000 1.033 766 L HN 0.336 nan 8.230 nan 0.000 0.450 767 T N 2.210 116.678 114.554 -0.144 0.000 2.765 767 T HA -0.106 4.244 4.350 0.000 0.000 0.275 767 T C 0.804 175.453 174.700 -0.085 0.000 1.007 767 T CA 0.291 62.336 62.100 -0.093 0.000 1.175 767 T CB -0.154 68.676 68.868 -0.064 0.000 0.993 767 T HN 0.381 nan 8.240 nan 0.000 0.510 768 N N 0.444 119.100 118.700 -0.074 0.000 2.708 768 N HA -0.164 4.576 4.740 0.000 0.000 0.251 768 N C -0.405 175.058 175.510 -0.078 0.000 1.123 768 N CA 0.523 53.535 53.050 -0.062 0.000 0.739 768 N CB -1.345 37.118 38.487 -0.040 0.000 1.113 768 N HN 0.625 nan 8.380 nan 0.000 0.561 769 L N 0.945 122.097 121.223 -0.118 0.000 2.313 769 L HA 0.191 4.531 4.340 0.000 0.000 0.282 769 L C 1.047 177.832 176.870 -0.142 0.000 1.092 769 L CA -0.306 54.457 54.840 -0.128 0.000 0.831 769 L CB 0.712 42.666 42.059 -0.175 0.000 1.159 769 L HN -0.005 nan 8.230 nan 0.000 0.442 770 N N 4.333 122.961 118.700 -0.121 0.000 2.663 770 N HA 0.139 4.879 4.740 0.000 0.000 0.250 770 N C 0.862 176.263 175.510 -0.182 0.000 1.129 770 N CA -0.081 52.892 53.050 -0.128 0.000 0.995 770 N CB 0.697 39.130 38.487 -0.090 0.000 1.324 770 N HN 0.595 nan 8.380 nan 0.000 0.512 771 L N 1.081 122.183 121.223 -0.203 0.000 2.131 771 L HA -0.137 4.203 4.340 0.000 0.000 0.210 771 L C 1.326 177.997 176.870 -0.332 0.000 1.092 771 L CA 0.775 55.465 54.840 -0.250 0.000 0.759 771 L CB -0.149 41.800 42.059 -0.183 0.000 0.903 771 L HN 0.334 nan 8.230 nan 0.000 0.435 772 D N 0.343 120.569 120.400 -0.290 0.000 2.123 772 D HA -0.183 4.457 4.640 0.000 0.000 0.196 772 D C 1.705 177.816 176.300 -0.315 0.000 0.992 772 D CA 1.334 55.135 54.000 -0.332 0.000 0.833 772 D CB -0.075 40.595 40.800 -0.216 0.000 0.954 772 D HN 0.354 nan 8.370 nan 0.000 0.455 773 D N -0.741 119.539 120.400 -0.200 0.000 2.346 773 D HA 0.082 4.722 4.640 0.000 0.000 0.206 773 D C 2.170 178.428 176.300 -0.070 0.000 1.001 773 D CA 0.075 54.037 54.000 -0.062 0.000 0.871 773 D CB 0.511 41.301 40.800 -0.017 0.000 0.943 773 D HN 0.297 nan 8.370 nan 0.000 0.518 774 I N 0.458 120.855 120.570 -0.287 0.000 2.385 774 I HA -0.062 4.108 4.170 0.000 0.000 0.244 774 I C 0.717 176.545 176.117 -0.483 0.000 1.089 774 I CA 0.462 61.509 61.300 -0.423 0.000 1.410 774 I CB 0.270 37.902 38.000 -0.614 0.000 1.117 774 I HN -0.272 nan 8.210 nan 0.000 0.429 775 V N 2.820 122.406 119.914 -0.546 0.000 2.406 775 V HA 0.194 4.314 4.120 0.000 0.000 0.272 775 V C -0.570 175.160 176.094 -0.606 0.000 1.043 775 V CA -0.280 61.755 62.300 -0.443 0.000 0.915 775 V CB 0.379 32.057 31.823 -0.242 0.000 0.988 775 V HN 0.229 nan 8.190 nan 0.000 0.466 776 H N 5.726 124.779 119.070 -0.029 0.000 2.727 776 H HA 0.510 5.066 4.556 0.000 0.000 0.330 776 H C -0.789 174.574 175.328 0.058 0.000 0.986 776 H CA -0.443 55.632 56.048 0.046 0.000 1.251 776 H CB 2.033 31.794 29.762 -0.002 0.000 1.493 776 H HN 0.490 nan 8.280 nan 0.000 0.515 777 I N 4.483 125.143 120.570 0.151 0.000 2.390 777 I HA 0.328 4.498 4.170 0.000 0.000 0.283 777 I C 0.162 176.261 176.117 -0.030 0.000 1.016 777 I CA -0.268 61.036 61.300 0.008 0.000 1.151 777 I CB 0.808 38.715 38.000 -0.155 0.000 1.293 777 I HN 0.293 nan 8.210 nan 0.000 0.458 778 R N 3.144 123.694 120.500 0.082 0.000 2.919 778 R HA 0.556 4.896 4.340 0.000 0.000 0.260 778 R C -0.267 176.228 176.300 0.327 0.000 1.067 778 R CA -1.403 54.789 56.100 0.154 0.000 1.003 778 R CB 1.300 31.673 30.300 0.122 0.000 1.192 778 R HN 0.311 nan 8.270 nan 0.000 0.488 779 R N 1.977 122.742 120.500 0.441 0.000 2.561 779 R HA -0.118 4.222 4.340 0.000 0.000 0.347 779 R C -0.144 176.285 176.300 0.216 0.000 0.916 779 R CA 1.051 57.318 56.100 0.279 0.000 1.063 779 R CB -0.464 29.962 30.300 0.211 0.000 0.916 779 R HN 0.695 nan 8.270 nan 0.000 0.410 780 K N 1.842 122.369 120.400 0.212 0.000 3.160 780 K HA -0.264 4.056 4.320 0.000 0.000 0.280 780 K C -1.113 175.623 176.600 0.226 0.000 1.154 780 K CA 1.651 58.099 56.287 0.269 0.000 0.822 780 K CB -0.882 31.794 32.500 0.294 0.000 1.239 780 K HN 0.835 nan 8.250 nan 0.000 0.489 781 E N 0.059 120.362 120.200 0.171 0.000 2.388 781 E HA 0.305 4.655 4.350 0.000 0.000 0.289 781 E C -1.667 175.005 176.600 0.120 0.000 0.944 781 E CA -0.823 55.662 56.400 0.141 0.000 0.792 781 E CB 1.935 31.719 29.700 0.139 0.000 1.239 781 E HN 0.024 nan 8.360 nan 0.000 0.412 782 V N 3.807 123.791 119.914 0.118 0.000 2.656 782 V HA 0.571 4.691 4.120 0.000 0.000 0.307 782 V C -0.774 175.417 176.094 0.160 0.000 1.051 782 V CA -0.645 61.724 62.300 0.116 0.000 0.893 782 V CB 2.000 33.879 31.823 0.093 0.000 0.999 782 V HN 0.523 nan 8.190 nan 0.000 0.426 783 V N 5.040 125.041 119.914 0.145 0.000 2.623 783 V HA 0.499 4.619 4.120 0.000 0.000 0.304 783 V C -0.699 175.444 176.094 0.083 0.000 1.054 783 V CA -0.587 61.808 62.300 0.159 0.000 0.882 783 V CB 2.218 34.125 31.823 0.140 0.000 1.002 783 V HN 0.557 nan 8.190 nan 0.000 0.424 784 V N 5.561 125.485 119.914 0.017 0.000 2.325 784 V HA 0.567 4.687 4.120 0.000 0.000 0.280 784 V C -1.060 175.081 176.094 0.078 0.000 1.016 784 V CA -0.540 61.625 62.300 -0.224 0.000 0.818 784 V CB 0.220 31.550 31.823 -0.823 0.000 1.019 784 V HN 0.905 nan 8.190 nan 0.000 0.434 785 Y N 3.250 123.578 120.300 0.046 0.000 2.879 785 Y HA -0.168 4.382 4.550 0.000 0.000 0.042 785 Y C 1.032 176.980 175.900 0.080 0.000 2.189 785 Y CA -0.295 57.842 58.100 0.062 0.000 1.141 785 Y CB -1.197 37.294 38.460 0.053 0.000 1.832 785 Y HN 0.480 nan 8.280 nan 0.000 0.294 786 L N 0.535 121.864 121.223 0.177 0.000 2.042 786 L HA -0.151 4.189 4.340 0.000 0.000 0.210 786 L C 1.189 178.110 176.870 0.086 0.000 1.076 786 L CA 1.992 56.879 54.840 0.077 0.000 0.749 786 L CB -0.023 42.021 42.059 -0.026 0.000 0.893 786 L HN 0.616 nan 8.230 nan 0.000 0.432 787 D N -1.068 119.396 120.400 0.107 0.000 2.344 787 D HA 0.062 4.702 4.640 0.000 0.000 0.239 787 D C 0.531 176.879 176.300 0.080 0.000 1.064 787 D CA -0.438 53.608 54.000 0.077 0.000 0.829 787 D CB 1.047 41.880 40.800 0.055 0.000 1.129 787 D HN -0.035 nan 8.370 nan 0.000 0.506 788 D N 2.772 123.206 120.400 0.058 0.000 2.182 788 D HA -0.168 4.472 4.640 0.000 0.000 0.201 788 D C 0.846 177.150 176.300 0.006 0.000 0.986 788 D CA 0.911 54.931 54.000 0.033 0.000 0.847 788 D CB 0.017 40.836 40.800 0.032 0.000 0.942 788 D HN 0.615 nan 8.370 nan 0.000 0.467 789 N N 0.253 118.961 118.700 0.014 0.000 2.573 789 N HA -0.085 4.655 4.740 0.000 0.000 0.187 789 N C 0.627 176.137 175.510 -0.001 0.000 1.107 789 N CA 0.367 53.419 53.050 0.003 0.000 0.918 789 N CB 0.171 38.663 38.487 0.009 0.000 0.966 789 N HN 0.278 nan 8.380 nan 0.000 0.448 790 Q N 0.164 119.970 119.800 0.010 0.000 2.089 790 Q HA 0.170 4.510 4.340 0.000 0.000 0.248 790 Q C -0.802 175.182 176.000 -0.025 0.000 0.828 790 Q CA -0.108 55.704 55.803 0.016 0.000 1.102 790 Q CB 0.963 29.738 28.738 0.062 0.000 1.221 790 Q HN 0.065 nan 8.270 nan 0.000 0.455 791 K N 2.631 122.949 120.400 -0.137 0.000 2.265 791 K HA 0.359 4.679 4.320 0.000 0.000 0.267 791 K C -2.300 174.082 176.600 -0.363 0.000 0.994 791 K CA -1.914 54.108 56.287 -0.443 0.000 0.860 791 K CB 1.214 33.499 32.500 -0.357 0.000 1.099 791 K HN -0.102 nan 8.250 nan 0.000 0.448 792 P HA 0.119 nan 4.420 nan 0.000 0.272 792 P C -2.663 174.519 177.300 -0.197 0.000 1.254 792 P CA -0.984 61.975 63.100 -0.235 0.000 0.795 792 P CB -0.210 31.377 31.700 -0.188 0.000 1.022 793 P HA 0.048 nan 4.420 nan 0.000 0.277 793 P C -0.111 177.124 177.300 -0.108 0.000 1.240 793 P CA -0.188 62.844 63.100 -0.113 0.000 0.798 793 P CB 0.443 32.093 31.700 -0.083 0.000 0.979 794 V N 1.614 121.443 119.914 -0.141 0.000 2.843 794 V HA 0.127 4.247 4.120 0.000 0.000 0.305 794 V C 1.918 177.982 176.094 -0.049 0.000 1.120 794 V CA 2.218 64.437 62.300 -0.135 0.000 1.254 794 V CB -0.644 31.021 31.823 -0.263 0.000 0.901 794 V HN 1.123 nan 8.190 nan 0.000 0.503 795 G N 3.335 112.143 108.800 0.014 0.000 2.258 795 G HA2 -0.181 3.779 3.960 0.000 0.000 0.233 795 G HA3 -0.181 3.779 3.960 0.000 0.000 0.233 795 G C 0.029 174.943 174.900 0.023 0.000 1.006 795 G CA 0.193 45.310 45.100 0.029 0.000 0.620 795 G HN 0.692 nan 8.290 nan 0.000 0.511 796 E N 0.230 120.433 120.200 0.005 0.000 2.202 796 E HA 0.520 4.870 4.350 0.000 0.000 0.272 796 E C 1.075 177.683 176.600 0.013 0.000 0.951 796 E CA -0.414 55.982 56.400 -0.007 0.000 0.813 796 E CB 1.732 31.412 29.700 -0.034 0.000 1.151 796 E HN 1.258 nan 8.360 nan 0.000 0.398 797 G N 1.686 110.484 108.800 -0.002 0.000 2.591 797 G HA2 -0.339 3.621 3.960 0.000 0.000 0.298 797 G HA3 -0.339 3.621 3.960 0.000 0.000 0.298 797 G C 0.450 175.350 174.900 0.001 0.000 1.195 797 G CA 0.259 45.371 45.100 0.020 0.000 0.989 797 G HN 0.499 nan 8.290 nan 0.000 0.551 798 L N 1.019 122.323 121.223 0.135 0.000 2.728 798 L HA 0.284 4.624 4.340 0.000 0.000 0.238 798 L C 1.122 178.258 176.870 0.444 0.000 1.143 798 L CA 0.240 55.102 54.840 0.037 0.000 0.937 798 L CB 0.115 42.057 42.059 -0.194 0.000 1.225 798 L HN 0.417 nan 8.230 nan 0.000 0.507 799 N N 2.274 121.242 118.700 0.446 0.000 3.245 799 N HA 0.122 4.862 4.740 0.000 0.000 0.296 799 N C -0.149 175.593 175.510 0.386 0.000 1.254 799 N CA -0.162 53.165 53.050 0.462 0.000 1.190 799 N CB 0.018 38.570 38.487 0.109 0.000 1.460 799 N HN 0.350 nan 8.380 nan 0.000 0.538 800 R N -0.939 119.874 120.500 0.521 0.000 2.810 800 R HA 0.400 4.740 4.340 0.000 0.000 0.266 800 R C -0.752 175.763 176.300 0.360 0.000 1.061 800 R CA -1.210 55.110 56.100 0.366 0.000 0.943 800 R CB 0.474 30.938 30.300 0.274 0.000 1.237 800 R HN 0.085 nan 8.270 nan 0.000 0.459 801 K N 0.817 121.339 120.400 0.203 0.000 2.436 801 K HA 0.552 4.872 4.320 0.000 0.000 0.275 801 K C -0.708 175.927 176.600 0.058 0.000 0.999 801 K CA -0.054 56.276 56.287 0.071 0.000 0.980 801 K CB 0.901 33.426 32.500 0.041 0.000 0.919 801 K HN 0.680 nan 8.250 nan 0.000 0.484 802 A N 1.864 124.609 122.820 -0.125 0.000 2.564 802 A HA 0.341 4.661 4.320 0.000 0.000 0.291 802 A C -1.701 175.714 177.584 -0.282 0.000 1.102 802 A CA -0.897 50.953 52.037 -0.312 0.000 0.660 802 A CB 1.477 20.044 19.000 -0.722 0.000 1.283 802 A HN 0.864 nan 8.150 nan 0.000 0.430 803 E N 0.693 120.722 120.200 -0.285 0.000 2.129 803 E HA 0.568 4.918 4.350 0.000 0.000 0.268 803 E C -1.553 174.846 176.600 -0.335 0.000 0.900 803 E CA -0.442 55.817 56.400 -0.236 0.000 0.755 803 E CB 1.467 31.123 29.700 -0.073 0.000 1.117 803 E HN 0.437 nan 8.360 nan 0.000 0.410 804 V N 3.931 123.523 119.914 -0.538 0.000 2.427 804 V HA 0.331 4.451 4.120 0.000 0.000 0.286 804 V C -0.048 175.620 176.094 -0.711 0.000 1.034 804 V CA -0.442 61.477 62.300 -0.635 0.000 0.893 804 V CB 1.797 33.129 31.823 -0.817 0.000 0.982 804 V HN 0.719 nan 8.190 nan 0.000 0.452 805 T N 6.635 120.932 114.554 -0.427 0.000 2.786 805 T HA 0.598 4.948 4.350 0.000 0.000 0.283 805 T C -0.484 174.089 174.700 -0.211 0.000 0.992 805 T CA -0.279 61.641 62.100 -0.300 0.000 0.954 805 T CB 0.763 69.519 68.868 -0.185 0.000 0.934 805 T HN 0.356 nan 8.240 nan 0.000 0.440 806 L N 4.126 125.269 121.223 -0.133 0.000 2.294 806 L HA 0.476 4.816 4.340 0.000 0.000 0.283 806 L C -0.128 176.768 176.870 0.044 0.000 1.015 806 L CA -0.906 53.929 54.840 -0.008 0.000 0.831 806 L CB 1.171 43.274 42.059 0.072 0.000 1.217 806 L HN 0.553 nan 8.230 nan 0.000 0.420 807 D N 1.988 122.376 120.400 -0.021 0.000 2.387 807 D HA 0.324 4.964 4.640 0.000 0.000 0.255 807 D C 0.966 177.149 176.300 -0.194 0.000 1.081 807 D CA 0.149 54.084 54.000 -0.107 0.000 0.994 807 D CB 1.839 42.581 40.800 -0.097 0.000 1.127 807 D HN 0.721 nan 8.370 nan 0.000 0.513 808 G N -0.363 108.186 108.800 -0.419 0.000 2.225 808 G HA2 -0.224 3.736 3.960 0.000 0.000 0.267 808 G HA3 -0.224 3.736 3.960 0.000 0.000 0.267 808 G C -0.019 174.561 174.900 -0.533 0.000 1.024 808 G CA 0.038 44.795 45.100 -0.571 0.000 0.784 808 G HN 0.350 nan 8.290 nan 0.000 0.507 809 V N 1.378 120.948 119.914 -0.573 0.000 2.333 809 V HA 0.652 4.772 4.120 0.000 0.000 0.274 809 V C 0.059 176.017 176.094 -0.228 0.000 1.028 809 V CA -0.608 61.596 62.300 -0.159 0.000 0.851 809 V CB 0.493 32.424 31.823 0.181 0.000 1.000 809 V HN 0.333 nan 8.190 nan 0.000 0.456 810 W N 5.082 126.453 121.300 0.119 0.000 3.032 810 W HA 0.468 5.128 4.660 0.000 0.000 0.335 810 W C -2.439 173.918 176.519 -0.271 0.000 1.154 810 W CA -1.675 55.599 57.345 -0.119 0.000 1.204 810 W CB 2.203 31.624 29.460 -0.064 0.000 1.416 810 W HN 0.301 nan 8.180 nan 0.000 0.521 811 P HA 0.251 nan 4.420 nan 0.000 0.274 811 P C -0.363 176.887 177.300 -0.084 0.000 1.256 811 P CA 0.129 63.067 63.100 -0.270 0.000 0.795 811 P CB 1.418 32.822 31.700 -0.492 0.000 1.038 812 T N 0.916 115.450 114.554 -0.034 0.000 2.794 812 T HA 0.142 4.492 4.350 0.000 0.000 0.280 812 T C -0.200 174.485 174.700 -0.025 0.000 0.987 812 T CA -0.334 61.757 62.100 -0.016 0.000 0.993 812 T CB 0.608 69.483 68.868 0.011 0.000 0.939 812 T HN 0.393 nan 8.240 nan 0.000 0.449 813 D N 2.253 122.635 120.400 -0.031 0.000 2.417 813 D HA 0.036 4.676 4.640 0.000 0.000 0.250 813 D C 1.003 177.293 176.300 -0.016 0.000 1.166 813 D CA 0.048 54.031 54.000 -0.029 0.000 0.881 813 D CB 0.854 41.634 40.800 -0.034 0.000 1.164 813 D HN 0.443 nan 8.370 nan 0.000 0.467 814 K N 1.931 122.323 120.400 -0.013 0.000 2.211 814 K HA -0.109 4.211 4.320 0.000 0.000 0.204 814 K C 1.644 178.240 176.600 -0.007 0.000 1.047 814 K CA 1.193 57.476 56.287 -0.007 0.000 0.935 814 K CB 0.195 32.692 32.500 -0.006 0.000 0.728 814 K HN 0.416 nan 8.250 nan 0.000 0.452 815 T N 0.084 114.632 114.554 -0.010 0.000 2.904 815 T HA -0.070 4.280 4.350 0.000 0.000 0.243 815 T C 2.089 176.783 174.700 -0.010 0.000 1.024 815 T CA 1.248 63.342 62.100 -0.009 0.000 1.158 815 T CB -0.017 68.845 68.868 -0.011 0.000 0.867 815 T HN 0.317 nan 8.240 nan 0.000 0.429 816 S N 0.666 116.357 115.700 -0.015 0.000 2.461 816 S HA 0.052 4.522 4.470 0.000 0.000 0.228 816 S C 1.223 175.814 174.600 -0.014 0.000 1.005 816 S CA 0.580 58.770 58.200 -0.016 0.000 0.942 816 S CB -0.228 62.958 63.200 -0.024 0.000 0.776 816 S HN 0.268 nan 8.310 nan 0.000 0.514 817 R N -0.634 119.859 120.500 -0.012 0.000 3.878 817 R HA -0.114 4.226 4.340 0.000 0.000 0.330 817 R C -0.812 175.483 176.300 -0.009 0.000 1.186 817 R CA 0.665 56.762 56.100 -0.005 0.000 0.885 817 R CB -2.940 27.360 30.300 0.001 0.000 1.377 817 R HN 0.618 nan 8.270 nan 0.000 0.523 818 C N 0.332 119.619 119.300 -0.022 0.000 2.365 818 C HA 0.631 5.091 4.460 0.000 0.000 0.349 818 C C 1.167 176.130 174.990 -0.045 0.000 1.191 818 C CA -1.008 57.990 59.018 -0.034 0.000 2.114 818 C CB 0.756 28.468 27.740 -0.047 0.000 2.367 818 C HN 0.514 nan 8.230 nan 0.000 0.530 819 L N 1.504 122.694 121.223 -0.055 0.000 2.467 819 L HA 0.516 4.856 4.340 0.000 0.000 0.270 819 L C -0.666 176.123 176.870 -0.135 0.000 1.205 819 L CA 0.338 55.140 54.840 -0.063 0.000 0.828 819 L CB 0.170 42.201 42.059 -0.046 0.000 1.101 819 L HN 0.555 nan 8.230 nan 0.000 0.479 820 I N 2.821 123.314 120.570 -0.128 0.000 2.330 820 I HA 0.239 4.409 4.170 0.000 0.000 0.286 820 I C 0.485 176.466 176.117 -0.226 0.000 1.025 820 I CA -0.215 60.992 61.300 -0.154 0.000 1.197 820 I CB 1.283 39.215 38.000 -0.114 0.000 1.358 820 I HN 0.790 nan 8.210 nan 0.000 0.467 821 K N 2.471 122.670 120.400 -0.335 0.000 2.360 821 K HA 0.088 4.408 4.320 0.000 0.000 0.196 821 K C 0.908 177.427 176.600 -0.136 0.000 1.049 821 K CA 0.026 56.059 56.287 -0.424 0.000 1.049 821 K CB 0.650 32.742 32.500 -0.680 0.000 0.881 821 K HN 0.531 nan 8.250 nan 0.000 0.542 822 S N 2.547 118.188 115.700 -0.099 0.000 2.555 822 S HA 0.036 4.506 4.470 0.000 0.000 0.293 822 S C -1.874 172.738 174.600 0.021 0.000 1.248 822 S CA -1.192 56.985 58.200 -0.039 0.000 1.096 822 S CB 0.600 63.776 63.200 -0.040 0.000 0.881 822 S HN -0.070 nan 8.310 nan 0.000 0.498 823 P HA -0.085 nan 4.420 nan 0.000 0.215 823 P C 0.900 178.241 177.300 0.070 0.000 1.153 823 P CA 1.032 64.180 63.100 0.080 0.000 0.853 823 P CB 0.111 31.849 31.700 0.063 0.000 0.788 824 D N -1.364 119.060 120.400 0.040 0.000 2.144 824 D HA -0.105 4.535 4.640 0.000 0.000 0.200 824 D C 2.114 178.434 176.300 0.032 0.000 0.978 824 D CA 0.879 54.899 54.000 0.033 0.000 0.833 824 D CB -0.364 40.447 40.800 0.017 0.000 0.961 824 D HN 0.061 nan 8.370 nan 0.000 0.470 825 R N 0.290 120.803 120.500 0.022 0.000 2.075 825 R HA -0.006 4.334 4.340 0.000 0.000 0.232 825 R C 2.525 178.845 176.300 0.033 0.000 1.126 825 R CA 0.411 56.519 56.100 0.014 0.000 0.963 825 R CB -0.533 29.762 30.300 -0.009 0.000 0.858 825 R HN 0.271 nan 8.270 nan 0.000 0.435 826 L N -0.022 121.239 121.223 0.063 0.000 2.131 826 L HA -0.148 4.192 4.340 0.000 0.000 0.210 826 L C 2.635 179.579 176.870 0.123 0.000 1.092 826 L CA 1.232 56.140 54.840 0.114 0.000 0.759 826 L CB -0.555 41.633 42.059 0.215 0.000 0.903 826 L HN 0.184 nan 8.230 nan 0.000 0.435 827 A N 0.063 122.943 122.820 0.100 0.000 1.873 827 A HA -0.270 4.050 4.320 0.000 0.000 0.215 827 A C 1.972 179.586 177.584 0.050 0.000 1.186 827 A CA 1.936 54.020 52.037 0.080 0.000 0.616 827 A CB -0.663 18.378 19.000 0.068 0.000 0.823 827 A HN 0.416 nan 8.150 nan 0.000 0.442 828 D N 0.287 120.710 120.400 0.038 0.000 2.149 828 D HA -0.161 4.479 4.640 0.000 0.000 0.198 828 D C 1.643 177.954 176.300 0.018 0.000 0.990 828 D CA 1.719 55.733 54.000 0.022 0.000 0.839 828 D CB -0.246 40.563 40.800 0.015 0.000 0.948 828 D HN 0.600 nan 8.370 nan 0.000 0.460 829 I N -3.449 117.137 120.570 0.027 0.000 3.793 829 I HA 0.176 4.346 4.170 0.000 0.000 0.315 829 I C 0.175 176.305 176.117 0.021 0.000 1.275 829 I CA -0.009 61.304 61.300 0.023 0.000 1.214 829 I CB -0.367 37.651 38.000 0.031 0.000 1.018 829 I HN -0.139 nan 8.210 nan 0.000 0.439 830 N N 1.579 120.292 118.700 0.023 0.000 2.705 830 N HA -0.329 4.411 4.740 0.000 0.000 0.255 830 N C 0.379 175.861 175.510 -0.047 0.000 1.008 830 N CA 0.721 53.764 53.050 -0.012 0.000 0.742 830 N CB -1.636 36.824 38.487 -0.046 0.000 0.906 830 N HN 0.695 nan 8.380 nan 0.000 0.541 831 Y N 0.634 120.848 120.300 -0.144 0.000 2.181 831 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 831 Y C 2.167 177.826 175.900 -0.403 0.000 1.146 831 Y CA 2.518 60.465 58.100 -0.255 0.000 1.164 831 Y CB -0.128 38.187 38.460 -0.242 0.000 0.982 831 Y HN 0.596 nan 8.280 nan 0.000 0.515 832 E N -1.350 118.629 120.200 -0.368 0.000 2.110 832 E HA -0.133 4.217 4.350 0.000 0.000 0.193 832 E C 2.373 178.645 176.600 -0.547 0.000 0.988 832 E CA 1.246 57.381 56.400 -0.441 0.000 0.804 832 E CB -0.925 28.800 29.700 0.042 0.000 0.745 832 E HN 0.473 nan 8.360 nan 0.000 0.458 833 G N 1.373 109.941 108.800 -0.388 0.000 2.422 833 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 833 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 833 G C 1.722 176.349 174.900 -0.455 0.000 1.140 833 G CA 0.607 45.473 45.100 -0.390 0.000 0.775 833 G HN 0.227 nan 8.290 nan 0.000 0.545 834 R N -0.135 120.076 120.500 -0.482 0.000 2.075 834 R HA 0.109 4.449 4.340 0.000 0.000 0.232 834 R C 2.431 178.345 176.300 -0.644 0.000 1.126 834 R CA 0.831 56.640 56.100 -0.486 0.000 0.963 834 R CB -0.283 29.733 30.300 -0.473 0.000 0.858 834 R HN 0.378 nan 8.270 nan 0.000 0.435 835 L N 0.209 120.872 121.223 -0.932 0.000 2.156 835 L HA -0.099 4.241 4.340 0.000 0.000 0.208 835 L C 2.499 178.928 176.870 -0.735 0.000 1.095 835 L CA 1.323 55.493 54.840 -1.116 0.000 0.770 835 L CB -0.450 40.676 42.059 -1.556 0.000 0.914 835 L HN 0.357 nan 8.230 nan 0.000 0.439 836 E N 0.675 120.313 120.200 -0.936 0.000 2.110 836 E HA -0.219 4.131 4.350 0.000 0.000 0.193 836 E C 2.217 178.573 176.600 -0.407 0.000 0.988 836 E CA 1.201 57.015 56.400 -0.977 0.000 0.804 836 E CB 0.055 29.012 29.700 -1.239 0.000 0.745 836 E HN 0.427 nan 8.360 nan 0.000 0.458 837 A N 0.341 122.942 122.820 -0.364 0.000 1.898 837 A HA -0.103 4.217 4.320 0.000 0.000 0.216 837 A C 2.393 179.880 177.584 -0.163 0.000 1.181 837 A CA 1.289 53.193 52.037 -0.222 0.000 0.620 837 A CB -0.592 18.284 19.000 -0.208 0.000 0.819 837 A HN 0.225 nan 8.150 nan 0.000 0.442 838 V N -0.174 119.628 119.914 -0.186 0.000 2.407 838 V HA -0.213 3.907 4.120 0.000 0.000 0.248 838 V C 2.772 178.850 176.094 -0.027 0.000 1.055 838 V CA 2.293 64.539 62.300 -0.089 0.000 1.049 838 V CB -0.706 31.065 31.823 -0.086 0.000 0.662 838 V HN 0.550 nan 8.190 nan 0.000 0.455 839 S N -0.841 114.865 115.700 0.010 0.000 2.382 839 S HA -0.206 4.264 4.470 0.000 0.000 0.228 839 S C 2.120 176.676 174.600 -0.072 0.000 1.027 839 S CA 1.673 59.828 58.200 -0.076 0.000 0.991 839 S CB -0.317 62.931 63.200 0.080 0.000 0.823 839 S HN 0.552 nan 8.310 nan 0.000 0.469 840 R N 1.314 121.786 120.500 -0.047 0.000 2.075 840 R HA 0.006 4.346 4.340 0.000 0.000 0.232 840 R C 1.970 178.242 176.300 -0.048 0.000 1.126 840 R CA 1.242 57.319 56.100 -0.039 0.000 0.963 840 R CB -0.095 30.178 30.300 -0.046 0.000 0.858 840 R HN 0.253 nan 8.270 nan 0.000 0.435 841 K N 0.147 120.513 120.400 -0.056 0.000 2.209 841 K HA -0.162 4.158 4.320 0.000 0.000 0.204 841 K C 1.853 178.426 176.600 -0.045 0.000 1.048 841 K CA 1.456 57.716 56.287 -0.047 0.000 0.940 841 K CB 0.040 32.512 32.500 -0.047 0.000 0.729 841 K HN 0.418 nan 8.250 nan 0.000 0.451 842 Q N -0.661 119.102 119.800 -0.061 0.000 2.360 842 Q HA 0.085 4.425 4.340 0.000 0.000 0.202 842 Q C 0.750 176.703 176.000 -0.079 0.000 0.915 842 Q CA 0.461 56.222 55.803 -0.069 0.000 0.943 842 Q CB 0.903 29.582 28.738 -0.098 0.000 1.064 842 Q HN 0.490 nan 8.270 nan 0.000 0.511 843 G N 0.723 109.482 108.800 -0.069 0.000 2.141 843 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 843 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 843 G C 0.179 175.036 174.900 -0.072 0.000 0.982 843 G CA 0.066 45.127 45.100 -0.064 0.000 0.662 843 G HN 0.522 nan 8.290 nan 0.000 0.527 844 A N -0.649 122.127 122.820 -0.074 0.000 2.256 844 A HA 0.827 5.147 4.320 0.000 0.000 0.318 844 A C 0.277 177.886 177.584 0.042 0.000 1.103 844 A CA -0.287 51.734 52.037 -0.027 0.000 0.860 844 A CB 0.684 19.660 19.000 -0.041 0.000 1.182 844 A HN 0.420 nan 8.150 nan 0.000 0.501 845 Q N 0.519 120.383 119.800 0.106 0.000 2.400 845 Q HA 0.322 4.662 4.340 0.000 0.000 0.255 845 Q C -1.215 174.933 176.000 0.246 0.000 1.008 845 Q CA -0.281 55.606 55.803 0.139 0.000 0.841 845 Q CB 1.463 30.251 28.738 0.083 0.000 1.220 845 Q HN 0.595 nan 8.270 nan 0.000 0.474 846 F N 3.169 123.201 119.950 0.137 0.000 2.607 846 F HA -0.049 4.478 4.527 0.000 0.000 0.374 846 F C 0.704 176.608 175.800 0.174 0.000 1.104 846 F CA 0.904 59.038 58.000 0.222 0.000 1.296 846 F CB 0.596 39.697 39.000 0.169 0.000 1.085 846 F HN 0.388 nan 8.300 nan 0.000 0.584 847 K N 3.775 123.899 120.400 -0.460 0.000 2.325 847 K HA 0.140 4.460 4.320 0.000 0.000 0.203 847 K C -0.346 175.878 176.600 -0.627 0.000 1.128 847 K CA 0.797 56.864 56.287 -0.367 0.000 0.931 847 K CB 0.288 32.661 32.500 -0.212 0.000 1.125 847 K HN 0.879 nan 8.250 nan 0.000 0.487 848 E N -1.453 118.141 120.200 -1.010 0.000 2.427 848 E HA 0.227 4.577 4.350 0.000 0.000 0.279 848 E C -1.712 174.780 176.600 -0.180 0.000 1.120 848 E CA -0.987 55.068 56.400 -0.575 0.000 0.869 848 E CB 0.952 30.550 29.700 -0.169 0.000 1.393 848 E HN -0.074 nan 8.360 nan 0.000 0.443 849 Y N 0.873 121.221 120.300 0.080 0.000 2.361 849 Y HA 0.491 5.041 4.550 0.000 0.000 0.328 849 Y C -1.433 174.540 175.900 0.122 0.000 1.044 849 Y CA -0.728 57.483 58.100 0.185 0.000 1.085 849 Y CB 1.732 40.357 38.460 0.274 0.000 1.194 849 Y HN 0.528 nan 8.280 nan 0.000 0.438 850 R N 7.857 128.046 120.500 -0.518 0.000 2.239 850 R HA 0.280 4.620 4.340 0.000 0.000 0.332 850 R C -2.271 173.648 176.300 -0.634 0.000 0.988 850 R CA -1.784 54.077 56.100 -0.398 0.000 0.859 850 R CB 1.292 31.468 30.300 -0.207 0.000 1.148 850 R HN 0.476 nan 8.270 nan 0.000 0.482 851 P HA -0.222 nan 4.420 nan 0.000 0.216 851 P C 0.528 177.919 177.300 0.153 0.000 1.154 851 P CA 1.302 64.359 63.100 -0.073 0.000 0.865 851 P CB 0.385 32.164 31.700 0.131 0.000 0.789 852 E N -0.896 119.347 120.200 0.071 0.000 2.086 852 E HA -0.177 4.173 4.350 0.000 0.000 0.200 852 E C 1.710 178.463 176.600 0.254 0.000 1.012 852 E CA 2.306 58.784 56.400 0.130 0.000 0.812 852 E CB -1.258 28.470 29.700 0.047 0.000 0.743 852 E HN 0.405 nan 8.360 nan 0.000 0.453 853 T N -4.040 110.581 114.554 0.111 0.000 3.085 853 T HA 0.389 4.739 4.350 0.000 0.000 0.264 853 T C 1.259 175.773 174.700 -0.309 0.000 1.019 853 T CA 0.073 62.217 62.100 0.072 0.000 0.910 853 T CB 0.559 69.409 68.868 -0.031 0.000 1.059 853 T HN 0.288 nan 8.240 nan 0.000 0.542 854 G N 1.614 110.125 108.800 -0.482 0.000 2.305 854 G HA2 -0.244 3.716 3.960 0.000 0.000 0.287 854 G HA3 -0.244 3.716 3.960 0.000 0.000 0.287 854 G C -0.028 174.609 174.900 -0.438 0.000 1.036 854 G CA 0.138 44.650 45.100 -0.980 0.000 0.887 854 G HN 0.657 nan 8.290 nan 0.000 0.505 855 S N -0.171 115.318 115.700 -0.351 0.000 2.411 855 S HA 0.403 4.873 4.470 0.000 0.000 0.294 855 S C -0.204 174.480 174.600 0.140 0.000 1.115 855 S CA -0.515 57.624 58.200 -0.101 0.000 1.071 855 S CB 0.837 63.961 63.200 -0.127 0.000 0.967 855 S HN 0.504 nan 8.310 nan 0.000 0.488 856 W N 5.740 127.112 121.300 0.120 0.000 2.316 856 W HA 0.560 5.220 4.660 0.000 0.000 0.308 856 W C -1.436 175.145 176.519 0.104 0.000 1.106 856 W CA -1.301 56.213 57.345 0.281 0.000 1.262 856 W CB 0.259 29.934 29.460 0.359 0.000 1.233 856 W HN 0.289 nan 8.180 nan 0.000 0.447 857 V N 9.135 129.198 119.914 0.249 0.000 2.495 857 V HA 0.642 4.762 4.120 0.000 0.000 0.298 857 V C -0.588 175.454 176.094 -0.087 0.000 1.031 857 V CA -0.711 61.506 62.300 -0.139 0.000 0.871 857 V CB 0.886 32.605 31.823 -0.172 0.000 0.988 857 V HN 0.311 nan 8.190 nan 0.000 0.432 858 F N 1.412 121.226 119.950 -0.227 0.000 2.703 858 F HA 0.724 5.251 4.527 0.000 0.000 0.308 858 F C -0.977 174.722 175.800 -0.167 0.000 1.126 858 F CA -1.331 56.572 58.000 -0.163 0.000 0.959 858 F CB 1.454 40.406 39.000 -0.080 0.000 1.297 858 F HN 0.244 nan 8.300 nan 0.000 0.441 859 K N 1.840 122.284 120.400 0.073 0.000 2.098 859 K HA 0.811 5.131 4.320 0.000 0.000 0.258 859 K C -0.982 175.617 176.600 -0.001 0.000 0.973 859 K CA -1.099 55.168 56.287 -0.034 0.000 0.898 859 K CB 2.433 34.916 32.500 -0.028 0.000 1.057 859 K HN 0.687 nan 8.250 nan 0.000 0.447 860 V N -1.523 118.306 119.914 -0.142 0.000 2.962 860 V HA 0.316 4.436 4.120 0.000 0.000 0.313 860 V C 0.504 176.459 176.094 -0.232 0.000 1.099 860 V CA -0.732 61.429 62.300 -0.231 0.000 0.971 860 V CB 1.908 33.453 31.823 -0.462 0.000 1.028 860 V HN 0.752 nan 8.190 nan 0.000 0.430 861 S N 1.092 116.649 115.700 -0.238 0.000 2.387 861 S HA 0.078 4.548 4.470 0.000 0.000 0.226 861 S C 0.546 175.132 174.600 -0.023 0.000 1.026 861 S CA 1.437 59.579 58.200 -0.097 0.000 0.972 861 S CB -0.506 62.673 63.200 -0.036 0.000 0.814 861 S HN 1.113 nan 8.310 nan 0.000 0.477 862 H N -2.572 116.397 119.070 -0.169 0.000 2.954 862 H HA 0.474 5.030 4.556 0.000 0.000 0.262 862 H C -1.505 173.627 175.328 -0.326 0.000 1.515 862 H CA -0.936 55.044 56.048 -0.115 0.000 1.179 862 H CB -0.050 29.739 29.762 0.044 0.000 1.888 862 H HN 0.135 nan 8.280 nan 0.000 0.645 863 F N 0.000 120.137 119.950 0.311 0.000 2.286 863 F HA 0.000 4.527 4.527 0.000 0.000 0.279 863 F CA 0.000 58.140 58.000 0.233 0.000 1.383 863 F CB 0.000 39.164 39.000 0.274 0.000 1.145 863 F HN 0.000 nan 8.300 nan 0.000 0.574