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 3hs0_1_B DATA FIRST_RESID 715 DATA SEQUENCE DGFIADSDII SRSDFPKSWL WLTKDLTEEP NSQGISSKTM SFYLRDSITT DATA SEQUENCE WVVLAVSFTP TKGICVAEPY EIRVMKVFFI DLQMPYSVVK NEQVEIRAIL DATA SEQUENCE HNYVNEDIYV RVELLYNPAF CSASTKGQRY RQQFPIKALS SRAVPFVIVP DATA SEQUENCE LEQGLHDVEI KASVQEALWS DGVRKKLKVV PEGVQKSIVT IVKLDPRAKG DATA SEQUENCE VGGTQLEVIK ARKLDDRVPD TEIETKIIIQ GDP 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 715 D HA 0.000 nan 4.640 nan 0.000 0.175 715 D C 0.000 176.264 176.300 -0.059 0.000 2.045 715 D CA 0.000 54.040 54.000 0.067 0.000 0.868 715 D CB 0.000 40.830 40.800 0.050 0.000 0.688 716 G N 1.387 110.131 108.800 -0.093 0.000 2.328 716 G HA2 -0.326 3.636 3.960 0.003 0.000 0.256 716 G HA3 -0.326 3.636 3.960 0.003 0.000 0.256 716 G C 0.033 174.788 174.900 -0.240 0.000 1.014 716 G CA 0.655 45.630 45.100 -0.208 0.000 0.620 716 G HN 0.475 nan 8.290 nan 0.000 0.530 717 F N 0.515 120.455 119.950 -0.017 0.000 2.284 717 F HA 0.703 5.233 4.527 0.003 0.000 0.297 717 F C 1.107 176.893 175.800 -0.023 0.000 1.215 717 F CA -1.099 56.884 58.000 -0.028 0.000 1.120 717 F CB 0.279 39.260 39.000 -0.032 0.000 1.426 717 F HN -0.107 nan 8.300 nan 0.000 0.514 718 I N 1.340 122.058 120.570 0.247 0.000 2.359 718 I HA 0.279 4.451 4.170 0.003 0.000 0.294 718 I C 0.167 176.340 176.117 0.094 0.000 0.987 718 I CA -0.998 60.375 61.300 0.122 0.000 1.225 718 I CB 0.523 38.584 38.000 0.102 0.000 1.366 718 I HN 0.529 nan 8.210 nan 0.000 0.466 719 A N 4.549 127.409 122.820 0.066 0.000 2.546 719 A HA -0.060 4.262 4.320 0.003 0.000 0.243 719 A C 1.299 178.906 177.584 0.038 0.000 1.063 719 A CA 0.130 52.196 52.037 0.047 0.000 0.757 719 A CB -0.224 18.798 19.000 0.036 0.000 0.991 719 A HN 0.849 nan 8.150 nan 0.000 0.503 720 D N 1.775 122.191 120.400 0.026 0.000 2.158 720 D HA -0.207 4.435 4.640 0.003 0.000 0.197 720 D C 2.055 178.371 176.300 0.027 0.000 0.995 720 D CA 2.380 56.392 54.000 0.021 0.000 0.846 720 D CB 0.099 40.906 40.800 0.012 0.000 0.941 720 D HN 0.645 nan 8.370 nan 0.000 0.456 721 S N -1.217 114.498 115.700 0.025 0.000 2.561 721 S HA -0.051 4.422 4.470 0.003 0.000 0.225 721 S C 1.066 175.682 174.600 0.026 0.000 0.977 721 S CA 0.510 58.724 58.200 0.023 0.000 0.926 721 S CB 0.103 63.314 63.200 0.018 0.000 0.769 721 S HN 0.160 nan 8.310 nan 0.000 0.533 722 D N 1.116 121.535 120.400 0.032 0.000 2.367 722 D HA 0.288 4.930 4.640 0.003 0.000 0.207 722 D C 0.197 176.527 176.300 0.050 0.000 1.034 722 D CA 0.088 54.110 54.000 0.037 0.000 0.861 722 D CB 0.057 40.878 40.800 0.036 0.000 0.943 722 D HN 0.463 nan 8.370 nan 0.000 0.515 723 I N 2.478 123.081 120.570 0.055 0.000 2.363 723 I HA 0.039 4.211 4.170 0.003 0.000 0.292 723 I C -0.165 175.987 176.117 0.058 0.000 1.075 723 I CA -0.202 61.141 61.300 0.071 0.000 1.333 723 I CB 0.783 38.828 38.000 0.076 0.000 1.415 723 I HN -0.269 nan 8.210 nan 0.000 0.502 724 I N 5.827 126.433 120.570 0.060 0.000 2.310 724 I HA 0.165 4.337 4.170 0.003 0.000 0.287 724 I C 0.542 176.687 176.117 0.047 0.000 1.073 724 I CA -0.227 61.099 61.300 0.042 0.000 1.216 724 I CB 0.377 38.395 38.000 0.030 0.000 1.415 724 I HN 0.432 nan 8.210 nan 0.000 0.480 725 S N 6.717 122.443 115.700 0.042 0.000 2.563 725 S HA 0.137 4.609 4.470 0.003 0.000 0.294 725 S C 0.712 175.330 174.600 0.030 0.000 1.279 725 S CA -0.247 57.984 58.200 0.052 0.000 1.069 725 S CB 0.272 63.498 63.200 0.045 0.000 0.828 725 S HN 0.430 nan 8.310 nan 0.000 0.497 726 R N 1.617 122.159 120.500 0.070 0.000 2.594 726 R HA 0.256 4.598 4.340 0.003 0.000 0.272 726 R C 1.096 177.318 176.300 -0.130 0.000 1.074 726 R CA 0.132 56.244 56.100 0.021 0.000 1.105 726 R CB 0.444 30.859 30.300 0.191 0.000 1.008 726 R HN 0.818 nan 8.270 nan 0.000 0.472 727 S N -0.960 114.421 115.700 -0.531 0.000 2.560 727 S HA -0.022 4.450 4.470 0.003 0.000 0.281 727 S C -0.115 173.820 174.600 -1.108 0.000 1.075 727 S CA -0.448 57.314 58.200 -0.730 0.000 1.295 727 S CB 0.350 63.377 63.200 -0.289 0.000 1.156 727 S HN 0.522 nan 8.310 nan 0.000 0.627 728 D N 1.635 121.478 120.400 -0.927 0.000 2.468 728 D HA 0.406 5.048 4.640 0.003 0.000 0.218 728 D C -1.427 174.597 176.300 -0.461 0.000 1.155 728 D CA -0.418 53.242 54.000 -0.567 0.000 0.924 728 D CB -0.152 40.449 40.800 -0.331 0.000 1.029 728 D HN 0.250 nan 8.370 nan 0.000 0.515 729 F N 3.630 123.586 119.950 0.011 0.000 2.530 729 F HA 0.339 4.868 4.527 0.003 0.000 0.318 729 F C -1.859 174.006 175.800 0.109 0.000 1.356 729 F CA -2.415 55.628 58.000 0.072 0.000 1.135 729 F CB 0.280 39.312 39.000 0.054 0.000 1.315 729 F HN 0.063 nan 8.300 nan 0.000 0.549 730 P HA 0.185 nan 4.420 nan 0.000 0.271 730 P C 0.703 178.233 177.300 0.385 0.000 1.216 730 P CA -0.276 62.954 63.100 0.218 0.000 0.776 730 P CB 1.215 32.963 31.700 0.080 0.000 0.881 731 K N 0.427 121.004 120.400 0.295 0.000 2.217 731 K HA 0.048 4.370 4.320 0.003 0.000 0.202 731 K C 0.730 177.554 176.600 0.374 0.000 1.051 731 K CA 0.882 57.349 56.287 0.299 0.000 0.952 731 K CB 0.055 32.661 32.500 0.177 0.000 0.736 731 K HN 0.663 nan 8.250 nan 0.000 0.453 732 S N -0.683 115.233 115.700 0.360 0.000 2.547 732 S HA 0.562 5.034 4.470 0.003 0.000 0.270 732 S C -1.498 173.354 174.600 0.420 0.000 1.150 732 S CA -1.143 57.273 58.200 0.360 0.000 0.850 732 S CB 1.477 64.770 63.200 0.154 0.000 1.118 732 S HN 0.348 nan 8.310 nan 0.000 0.461 733 W N 0.289 121.604 121.300 0.024 0.000 2.798 733 W HA 0.624 5.287 4.660 0.004 0.000 0.434 733 W C -0.628 175.913 176.519 0.036 0.000 1.055 733 W CA -0.968 56.377 57.345 0.001 0.000 1.205 733 W CB -0.489 28.918 29.460 -0.087 0.000 1.460 733 W HN 1.263 nan 8.180 nan 0.000 0.609 734 L N 1.521 122.824 121.223 0.134 0.000 3.737 734 L HA -0.229 4.113 4.340 0.003 0.000 0.418 734 L C 0.236 177.085 176.870 -0.035 0.000 1.216 734 L CA 0.523 55.290 54.840 -0.121 0.000 0.915 734 L CB -1.008 40.651 42.059 -0.666 0.000 1.834 734 L HN 0.543 nan 8.230 nan 0.000 0.943 735 W N 2.481 123.725 121.300 -0.094 0.000 1.828 735 W HA 0.450 5.113 4.660 0.004 0.000 0.470 735 W C -0.619 175.860 176.519 -0.066 0.000 0.786 735 W CA -0.536 56.763 57.345 -0.077 0.000 1.816 735 W CB -0.153 29.291 29.460 -0.028 0.000 1.798 735 W HN 0.160 nan 8.180 nan 0.000 0.252 736 L N 2.641 123.729 121.223 -0.226 0.000 2.333 736 L HA 0.536 4.878 4.340 0.003 0.000 0.263 736 L C 0.268 176.963 176.870 -0.292 0.000 1.014 736 L CA -0.858 53.854 54.840 -0.213 0.000 0.820 736 L CB 2.304 44.279 42.059 -0.140 0.000 1.352 736 L HN -0.256 nan 8.230 nan 0.000 0.421 737 T N 1.370 115.793 114.554 -0.218 0.000 2.792 737 T HA 0.471 4.823 4.350 0.003 0.000 0.280 737 T C -0.579 174.045 174.700 -0.126 0.000 0.990 737 T CA -0.720 61.266 62.100 -0.190 0.000 0.960 737 T CB 1.070 69.836 68.868 -0.171 0.000 0.939 737 T HN 0.253 nan 8.240 nan 0.000 0.439 738 K N 2.717 123.046 120.400 -0.118 0.000 2.259 738 K HA 0.536 4.858 4.320 0.003 0.000 0.249 738 K C -1.009 175.550 176.600 -0.067 0.000 0.942 738 K CA -0.909 55.327 56.287 -0.086 0.000 0.816 738 K CB 1.842 34.287 32.500 -0.091 0.000 1.155 738 K HN 0.486 nan 8.250 nan 0.000 0.428 739 D N 1.713 122.083 120.400 -0.050 0.000 2.192 739 D HA 0.274 4.916 4.640 0.003 0.000 0.246 739 D C -0.034 176.242 176.300 -0.040 0.000 1.042 739 D CA -0.434 53.542 54.000 -0.040 0.000 0.847 739 D CB 1.348 42.131 40.800 -0.028 0.000 1.186 739 D HN 0.197 nan 8.370 nan 0.000 0.461 740 L N 2.739 123.937 121.223 -0.042 0.000 2.399 740 L HA 0.106 4.448 4.340 0.003 0.000 0.257 740 L C 1.614 178.462 176.870 -0.037 0.000 1.236 740 L CA -0.081 54.733 54.840 -0.043 0.000 1.144 740 L CB -0.266 41.763 42.059 -0.050 0.000 1.379 740 L HN 0.492 nan 8.230 nan 0.000 0.414 741 T N -2.449 112.086 114.554 -0.031 0.000 2.976 741 T HA 0.029 4.381 4.350 0.003 0.000 0.257 741 T C 0.757 175.442 174.700 -0.024 0.000 1.051 741 T CA -0.260 61.825 62.100 -0.026 0.000 1.141 741 T CB 0.015 68.871 68.868 -0.021 0.000 0.881 741 T HN 0.437 nan 8.240 nan 0.000 0.461 742 E N 2.329 122.514 120.200 -0.024 0.000 2.492 742 E HA 0.004 4.356 4.350 0.003 0.000 0.266 742 E C -0.154 176.432 176.600 -0.023 0.000 1.047 742 E CA 0.088 56.475 56.400 -0.021 0.000 0.968 742 E CB 0.389 30.077 29.700 -0.021 0.000 0.960 742 E HN 0.455 nan 8.360 nan 0.000 0.452 743 E N 2.201 122.389 120.200 -0.019 0.000 2.392 743 E HA 0.081 4.433 4.350 0.003 0.000 0.264 743 E C -1.960 174.627 176.600 -0.021 0.000 1.024 743 E CA -1.349 55.039 56.400 -0.019 0.000 0.903 743 E CB -0.120 29.571 29.700 -0.016 0.000 0.963 743 E HN 0.271 nan 8.360 nan 0.000 0.432 744 P HA -0.008 nan 4.420 nan 0.000 0.272 744 P C -0.215 177.073 177.300 -0.020 0.000 1.254 744 P CA -0.142 62.944 63.100 -0.024 0.000 0.795 744 P CB 0.523 32.208 31.700 -0.025 0.000 1.022 745 N N -2.087 116.601 118.700 -0.020 0.000 3.184 745 N HA 0.144 4.886 4.740 0.003 0.000 0.353 745 N C 0.770 176.271 175.510 -0.016 0.000 1.441 745 N CA -0.370 52.670 53.050 -0.017 0.000 0.723 745 N CB -0.725 37.751 38.487 -0.017 0.000 1.547 745 N HN 0.234 nan 8.380 nan 0.000 0.624 746 S N -1.661 114.031 115.700 -0.014 0.000 2.465 746 S HA -0.175 4.297 4.470 0.003 0.000 0.241 746 S C 0.696 175.287 174.600 -0.014 0.000 1.000 746 S CA 1.057 59.250 58.200 -0.013 0.000 0.964 746 S CB -0.633 62.561 63.200 -0.011 0.000 0.763 746 S HN 0.653 nan 8.310 nan 0.000 0.512 747 Q N 0.152 119.943 119.800 -0.016 0.000 2.159 747 Q HA 0.385 4.727 4.340 0.003 0.000 0.217 747 Q C 0.800 176.788 176.000 -0.020 0.000 0.818 747 Q CA 0.061 55.854 55.803 -0.017 0.000 1.008 747 Q CB 0.828 29.557 28.738 -0.016 0.000 1.148 747 Q HN 0.666 nan 8.270 nan 0.000 0.491 748 G N 1.845 110.632 108.800 -0.022 0.000 2.176 748 G HA2 -0.212 3.750 3.960 0.003 0.000 0.252 748 G HA3 -0.212 3.750 3.960 0.003 0.000 0.252 748 G C -0.102 174.780 174.900 -0.030 0.000 1.024 748 G CA -0.091 44.994 45.100 -0.026 0.000 0.755 748 G HN 0.287 nan 8.290 nan 0.000 0.507 749 I N 1.776 122.330 120.570 -0.028 0.000 2.382 749 I HA 0.394 4.566 4.170 0.003 0.000 0.285 749 I C 0.623 176.722 176.117 -0.031 0.000 1.007 749 I CA -1.010 60.272 61.300 -0.031 0.000 1.142 749 I CB 1.167 39.150 38.000 -0.028 0.000 1.289 749 I HN 0.300 nan 8.210 nan 0.000 0.453 750 S N 4.300 119.979 115.700 -0.035 0.000 2.462 750 S HA 0.692 5.164 4.470 0.003 0.000 0.294 750 S C 0.086 174.665 174.600 -0.036 0.000 1.144 750 S CA -0.681 57.499 58.200 -0.033 0.000 1.088 750 S CB 1.693 64.873 63.200 -0.034 0.000 1.009 750 S HN 0.634 nan 8.310 nan 0.000 0.484 751 S N 1.469 117.149 115.700 -0.033 0.000 2.503 751 S HA 0.698 5.170 4.470 0.003 0.000 0.301 751 S C -0.893 173.687 174.600 -0.034 0.000 1.087 751 S CA -0.934 57.244 58.200 -0.036 0.000 1.042 751 S CB 1.412 64.590 63.200 -0.035 0.000 1.043 751 S HN 0.769 nan 8.310 nan 0.000 0.489 752 K N 1.963 122.340 120.400 -0.039 0.000 2.483 752 K HA 0.434 4.756 4.320 0.003 0.000 0.256 752 K C -0.779 175.801 176.600 -0.033 0.000 0.961 752 K CA -0.161 56.105 56.287 -0.035 0.000 0.873 752 K CB 1.167 33.642 32.500 -0.040 0.000 1.107 752 K HN 0.692 nan 8.250 nan 0.000 0.432 753 T N 5.072 119.613 114.554 -0.022 0.000 2.834 753 T HA 0.232 4.584 4.350 0.003 0.000 0.298 753 T C -0.402 174.299 174.700 0.001 0.000 0.966 753 T CA 0.011 62.103 62.100 -0.014 0.000 1.141 753 T CB 0.182 69.044 68.868 -0.010 0.000 0.905 753 T HN 0.646 nan 8.240 nan 0.000 0.535 754 M N 3.643 123.255 119.600 0.020 0.000 2.259 754 M HA 0.497 4.979 4.480 0.003 0.000 0.304 754 M C -0.907 175.486 176.300 0.155 0.000 1.019 754 M CA -0.541 54.793 55.300 0.057 0.000 0.922 754 M CB 1.386 33.992 32.600 0.011 0.000 1.600 754 M HN 0.601 nan 8.290 nan 0.000 0.433 755 S N 4.630 120.431 115.700 0.168 0.000 2.532 755 S HA 0.944 5.416 4.470 0.003 0.000 0.301 755 S C -0.842 173.958 174.600 0.332 0.000 1.083 755 S CA -0.687 57.619 58.200 0.177 0.000 1.025 755 S CB 1.354 64.581 63.200 0.045 0.000 1.056 755 S HN 0.764 nan 8.310 nan 0.000 0.494 756 F N -1.873 118.063 119.950 -0.024 0.000 2.744 756 F HA 0.632 5.162 4.527 0.004 0.000 0.311 756 F C -2.214 173.593 175.800 0.012 0.000 1.144 756 F CA -1.641 56.404 58.000 0.074 0.000 0.938 756 F CB 0.654 39.721 39.000 0.110 0.000 1.292 756 F HN 0.496 nan 8.300 nan 0.000 0.444 757 Y N 2.693 123.037 120.300 0.072 0.000 2.342 757 Y HA 0.614 5.166 4.550 0.003 0.000 0.334 757 Y C 0.352 176.257 175.900 0.007 0.000 1.067 757 Y CA -0.812 57.260 58.100 -0.048 0.000 1.128 757 Y CB 1.539 39.991 38.460 -0.014 0.000 1.200 757 Y HN 0.510 nan 8.280 nan 0.000 0.464 758 L N 3.974 125.228 121.223 0.051 0.000 2.476 758 L HA 0.174 4.516 4.340 0.003 0.000 0.264 758 L C 0.730 177.493 176.870 -0.178 0.000 1.224 758 L CA -0.578 54.270 54.840 0.013 0.000 0.821 758 L CB 0.242 42.378 42.059 0.127 0.000 1.101 758 L HN 0.640 nan 8.230 nan 0.000 0.488 759 R N 0.683 120.888 120.500 -0.492 0.000 2.650 759 R HA 0.104 4.446 4.340 0.003 0.000 0.232 759 R C 0.375 176.666 176.300 -0.015 0.000 1.247 759 R CA -0.430 55.438 56.100 -0.386 0.000 1.061 759 R CB -0.112 29.773 30.300 -0.692 0.000 1.279 759 R HN 0.509 nan 8.270 nan 0.000 0.549 760 D N -0.232 120.185 120.400 0.028 0.000 2.366 760 D HA 0.080 4.722 4.640 0.003 0.000 0.205 760 D C -0.156 176.368 176.300 0.374 0.000 1.022 760 D CA 0.437 54.504 54.000 0.111 0.000 0.868 760 D CB 0.141 40.869 40.800 -0.121 0.000 0.953 760 D HN 0.173 nan 8.370 nan 0.000 0.514 761 S N 0.648 116.667 115.700 0.532 0.000 2.552 761 S HA 0.093 4.565 4.470 0.003 0.000 0.289 761 S C 0.677 175.304 174.600 0.045 0.000 1.304 761 S CA -0.052 58.365 58.200 0.362 0.000 1.063 761 S CB 0.664 64.016 63.200 0.254 0.000 0.848 761 S HN 0.128 nan 8.310 nan 0.000 0.499 762 I N 3.536 124.006 120.570 -0.167 0.000 2.281 762 I HA 0.298 4.470 4.170 0.003 0.000 0.293 762 I C 0.660 176.538 176.117 -0.397 0.000 1.085 762 I CA 0.163 61.265 61.300 -0.330 0.000 1.257 762 I CB 0.557 38.206 38.000 -0.585 0.000 1.430 762 I HN 0.615 nan 8.210 nan 0.000 0.489 763 T N 3.146 117.448 114.554 -0.420 0.000 2.669 763 T HA 0.275 4.627 4.350 0.003 0.000 0.302 763 T C -1.087 173.333 174.700 -0.466 0.000 1.659 763 T CA -0.315 61.500 62.100 -0.476 0.000 0.979 763 T CB 1.693 70.169 68.868 -0.653 0.000 1.895 763 T HN 0.327 nan 8.240 nan 0.000 0.466 764 T N 1.832 116.124 114.554 -0.438 0.000 2.786 764 T HA 0.555 4.907 4.350 0.003 0.000 0.283 764 T C -1.184 173.338 174.700 -0.298 0.000 0.992 764 T CA -0.212 61.709 62.100 -0.298 0.000 0.954 764 T CB 0.371 69.139 68.868 -0.167 0.000 0.934 764 T HN 0.412 nan 8.240 nan 0.000 0.440 765 W N 2.390 123.733 121.300 0.072 0.000 2.351 765 W HA 0.545 5.207 4.660 0.004 0.000 0.311 765 W C -0.395 176.145 176.519 0.035 0.000 1.168 765 W CA -0.921 56.497 57.345 0.122 0.000 1.200 765 W CB 0.880 30.488 29.460 0.246 0.000 1.221 765 W HN 0.273 nan 8.180 nan 0.000 0.519 766 V N 4.994 125.076 119.914 0.280 0.000 2.350 766 V HA 0.217 4.339 4.120 0.003 0.000 0.276 766 V C -0.133 176.031 176.094 0.116 0.000 1.028 766 V CA -0.950 61.434 62.300 0.141 0.000 0.860 766 V CB 0.927 32.806 31.823 0.093 0.000 0.990 766 V HN 0.277 nan 8.190 nan 0.000 0.453 767 V N 7.350 127.327 119.914 0.104 0.000 2.364 767 V HA 0.400 4.522 4.120 0.003 0.000 0.272 767 V C -0.028 176.090 176.094 0.038 0.000 1.036 767 V CA -0.279 62.045 62.300 0.040 0.000 0.880 767 V CB 1.216 33.089 31.823 0.084 0.000 0.991 767 V HN 0.630 nan 8.190 nan 0.000 0.460 768 L N 4.969 126.190 121.223 -0.004 0.000 2.307 768 L HA 0.851 5.193 4.340 0.003 0.000 0.284 768 L C 0.254 177.100 176.870 -0.040 0.000 1.023 768 L CA -0.365 54.477 54.840 0.002 0.000 0.810 768 L CB 1.590 43.664 42.059 0.024 0.000 1.231 768 L HN 0.665 nan 8.230 nan 0.000 0.423 769 A N 3.518 126.316 122.820 -0.036 0.000 2.350 769 A HA 0.874 5.196 4.320 0.003 0.000 0.324 769 A C -0.873 176.683 177.584 -0.048 0.000 1.118 769 A CA -0.538 51.459 52.037 -0.067 0.000 0.783 769 A CB 1.778 20.736 19.000 -0.069 0.000 1.236 769 A HN 0.415 nan 8.150 nan 0.000 0.457 770 V N 2.150 122.025 119.914 -0.065 0.000 2.569 770 V HA 0.617 4.739 4.120 0.003 0.000 0.301 770 V C 0.036 176.110 176.094 -0.034 0.000 1.044 770 V CA -0.249 62.028 62.300 -0.038 0.000 0.874 770 V CB 1.732 33.536 31.823 -0.032 0.000 1.002 770 V HN 1.173 nan 8.190 nan 0.000 0.424 771 S N 4.760 120.457 115.700 -0.005 0.000 2.568 771 S HA 0.883 5.355 4.470 0.003 0.000 0.302 771 S C -1.128 173.526 174.600 0.090 0.000 1.082 771 S CA -0.584 57.623 58.200 0.013 0.000 1.009 771 S CB 2.241 65.426 63.200 -0.025 0.000 1.069 771 S HN 0.773 nan 8.310 nan 0.000 0.500 772 F N 1.927 121.846 119.950 -0.052 0.000 2.540 772 F HA 0.724 5.250 4.527 -0.003 0.000 0.317 772 F C -0.520 175.257 175.800 -0.037 0.000 1.104 772 F CA -0.078 57.898 58.000 -0.040 0.000 0.913 772 F CB 2.117 41.094 39.000 -0.039 0.000 1.170 772 F HN 0.977 nan 8.300 nan 0.000 0.450 773 T N 2.855 116.720 114.554 -1.148 0.000 2.909 773 T HA 0.477 4.829 4.350 0.003 0.000 0.299 773 T C -2.692 171.214 174.700 -1.324 0.000 1.073 773 T CA -2.117 59.341 62.100 -1.071 0.000 0.999 773 T CB 2.129 70.727 68.868 -0.450 0.000 1.098 773 T HN 0.319 nan 8.240 nan 0.000 0.477 774 P HA -0.012 nan 4.420 nan 0.000 0.222 774 P C 1.350 178.550 177.300 -0.167 0.000 1.147 774 P CA 1.178 64.087 63.100 -0.318 0.000 0.790 774 P CB 0.010 31.657 31.700 -0.088 0.000 0.780 775 T N -5.780 108.658 114.554 -0.193 0.000 2.990 775 T HA 0.197 4.549 4.350 0.003 0.000 0.250 775 T C 1.203 175.843 174.700 -0.100 0.000 1.041 775 T CA 0.154 62.191 62.100 -0.105 0.000 1.010 775 T CB -0.025 68.794 68.868 -0.081 0.000 1.003 775 T HN -0.109 nan 8.240 nan 0.000 0.499 776 K N 1.465 121.772 120.400 -0.155 0.000 2.438 776 K HA 0.438 4.760 4.320 0.003 0.000 0.205 776 K C 1.375 177.923 176.600 -0.087 0.000 1.033 776 K CA 0.244 56.466 56.287 -0.109 0.000 1.089 776 K CB 0.496 32.929 32.500 -0.112 0.000 0.857 776 K HN 0.500 nan 8.250 nan 0.000 0.522 777 G N 2.103 110.855 108.800 -0.079 0.000 2.578 777 G HA2 -0.316 3.647 3.960 0.003 0.000 0.284 777 G HA3 -0.316 3.647 3.960 0.003 0.000 0.284 777 G C -0.041 174.919 174.900 0.101 0.000 1.283 777 G CA -0.237 44.904 45.100 0.067 0.000 0.944 777 G HN 0.243 nan 8.290 nan 0.000 0.558 778 I N 0.050 120.707 120.570 0.145 0.000 2.365 778 I HA 0.463 4.635 4.170 0.003 0.000 0.291 778 I C 0.508 176.656 176.117 0.052 0.000 1.004 778 I CA -0.421 60.953 61.300 0.124 0.000 1.311 778 I CB 1.392 39.456 38.000 0.107 0.000 1.401 778 I HN 0.605 nan 8.210 nan 0.000 0.491 779 C N 6.845 126.166 119.300 0.034 0.000 2.396 779 C HA 0.604 5.066 4.460 0.003 0.000 0.321 779 C C -0.197 174.798 174.990 0.009 0.000 1.233 779 C CA -0.372 58.652 59.018 0.011 0.000 1.440 779 C CB 0.899 28.634 27.740 -0.007 0.000 2.110 779 C HN 0.555 nan 8.230 nan 0.000 0.473 780 V N 6.597 126.517 119.914 0.009 0.000 2.350 780 V HA 0.581 4.703 4.120 0.003 0.000 0.276 780 V C 0.929 177.027 176.094 0.006 0.000 1.028 780 V CA -0.106 62.199 62.300 0.008 0.000 0.860 780 V CB 0.945 32.776 31.823 0.014 0.000 0.990 780 V HN 1.101 nan 8.190 nan 0.000 0.453 781 A N 4.952 127.773 122.820 0.002 0.000 2.327 781 A HA 0.495 4.817 4.320 0.003 0.000 0.255 781 A C 0.334 177.930 177.584 0.019 0.000 1.099 781 A CA -0.411 51.629 52.037 0.006 0.000 0.801 781 A CB 0.242 19.241 19.000 -0.002 0.000 1.062 781 A HN 0.714 nan 8.150 nan 0.000 0.496 782 E N 0.825 121.041 120.200 0.028 0.000 2.289 782 E HA 0.314 4.666 4.350 0.003 0.000 0.278 782 E C -2.218 174.420 176.600 0.064 0.000 1.032 782 E CA -1.598 54.827 56.400 0.040 0.000 0.854 782 E CB 0.076 29.801 29.700 0.041 0.000 1.046 782 E HN 0.294 nan 8.360 nan 0.000 0.409 783 P HA -0.087 nan 4.420 nan 0.000 0.262 783 P C -0.834 176.542 177.300 0.126 0.000 1.182 783 P CA 0.434 63.581 63.100 0.077 0.000 0.761 783 P CB -0.018 31.710 31.700 0.047 0.000 0.795 784 Y N 2.769 123.083 120.300 0.023 0.000 2.335 784 Y HA 0.280 4.832 4.550 0.004 0.000 0.339 784 Y C 0.206 176.144 175.900 0.064 0.000 0.987 784 Y CA -0.593 57.529 58.100 0.037 0.000 1.140 784 Y CB 1.051 39.532 38.460 0.034 0.000 1.173 784 Y HN 0.362 nan 8.280 nan 0.000 0.486 785 E N 6.504 126.386 120.200 -0.530 0.000 2.204 785 E HA 0.477 4.829 4.350 0.003 0.000 0.276 785 E C -1.094 175.207 176.600 -0.500 0.000 0.974 785 E CA -0.716 55.473 56.400 -0.353 0.000 0.815 785 E CB 1.940 31.525 29.700 -0.192 0.000 1.119 785 E HN 0.604 nan 8.360 nan 0.000 0.393 786 I N 2.776 123.267 120.570 -0.132 0.000 2.410 786 I HA 0.312 4.484 4.170 0.003 0.000 0.286 786 I C -0.159 175.978 176.117 0.033 0.000 1.009 786 I CA -0.633 60.667 61.300 -0.001 0.000 1.111 786 I CB 1.414 39.571 38.000 0.261 0.000 1.262 786 I HN 0.242 nan 8.210 nan 0.000 0.443 787 R N 5.245 125.730 120.500 -0.026 0.000 2.202 787 R HA 0.552 4.894 4.340 0.003 0.000 0.334 787 R C -0.901 175.383 176.300 -0.026 0.000 1.036 787 R CA -0.538 55.526 56.100 -0.059 0.000 0.878 787 R CB 1.511 31.762 30.300 -0.082 0.000 1.067 787 R HN 0.358 nan 8.270 nan 0.000 0.457 788 V N 4.630 124.509 119.914 -0.059 0.000 2.483 788 V HA 0.592 4.715 4.120 0.003 0.000 0.295 788 V C -0.020 175.992 176.094 -0.136 0.000 1.035 788 V CA -0.814 61.466 62.300 -0.033 0.000 0.896 788 V CB 1.560 33.409 31.823 0.043 0.000 0.986 788 V HN 0.817 nan 8.190 nan 0.000 0.447 789 M N 3.893 123.425 119.600 -0.115 0.000 2.389 789 M HA 0.486 4.968 4.480 0.003 0.000 0.291 789 M C -1.823 174.431 176.300 -0.076 0.000 1.128 789 M CA -0.440 54.750 55.300 -0.183 0.000 0.942 789 M CB 2.020 34.517 32.600 -0.172 0.000 1.783 789 M HN 0.602 nan 8.290 nan 0.000 0.501 790 K N 1.702 122.065 120.400 -0.062 0.000 2.166 790 K HA 0.555 4.877 4.320 0.003 0.000 0.245 790 K C 0.697 177.490 176.600 0.320 0.000 0.967 790 K CA -0.583 55.798 56.287 0.157 0.000 0.863 790 K CB 2.019 34.649 32.500 0.215 0.000 1.107 790 K HN 0.575 nan 8.250 nan 0.000 0.436 791 V N -0.462 119.580 119.914 0.214 0.000 3.461 791 V HA 0.218 4.340 4.120 0.003 0.000 0.267 791 V C -0.069 176.124 176.094 0.165 0.000 1.186 791 V CA 0.652 63.024 62.300 0.120 0.000 1.154 791 V CB -0.614 31.133 31.823 -0.126 0.000 0.802 791 V HN 0.591 nan 8.190 nan 0.000 0.474 792 F N 2.114 122.116 119.950 0.088 0.000 2.722 792 F HA 0.671 5.200 4.527 0.004 0.000 0.336 792 F C -1.247 174.683 175.800 0.216 0.000 1.216 792 F CA -1.972 56.038 58.000 0.018 0.000 1.065 792 F CB 1.385 40.338 39.000 -0.078 0.000 1.325 792 F HN 0.174 nan 8.300 nan 0.000 0.524 793 F N 4.416 124.059 119.950 -0.513 0.000 2.779 793 F HA 0.801 5.330 4.527 0.004 0.000 0.316 793 F C -1.958 173.659 175.800 -0.305 0.000 1.164 793 F CA -1.735 56.044 58.000 -0.370 0.000 0.924 793 F CB 1.071 40.020 39.000 -0.084 0.000 1.348 793 F HN 0.233 nan 8.300 nan 0.000 0.467 794 I N 1.445 122.094 120.570 0.132 0.000 2.412 794 I HA 0.380 4.552 4.170 0.003 0.000 0.296 794 I C -1.231 175.055 176.117 0.283 0.000 0.987 794 I CA -0.503 60.857 61.300 0.099 0.000 1.180 794 I CB 1.537 39.570 38.000 0.055 0.000 1.340 794 I HN 0.528 nan 8.210 nan 0.000 0.455 795 D N 6.290 126.828 120.400 0.231 0.000 2.344 795 D HA 0.494 5.136 4.640 0.003 0.000 0.239 795 D C -1.488 174.874 176.300 0.103 0.000 1.064 795 D CA -0.378 53.760 54.000 0.230 0.000 0.829 795 D CB 1.715 42.754 40.800 0.398 0.000 1.129 795 D HN 0.240 nan 8.370 nan 0.000 0.506 796 L N 4.132 125.383 121.223 0.048 0.000 2.427 796 L HA 0.371 4.713 4.340 0.003 0.000 0.264 796 L C -1.406 175.468 176.870 0.007 0.000 0.989 796 L CA -0.427 54.434 54.840 0.035 0.000 0.865 796 L CB 1.374 43.456 42.059 0.039 0.000 1.209 796 L HN 0.313 nan 8.230 nan 0.000 0.430 797 Q N 5.820 125.631 119.800 0.018 0.000 2.303 797 Q HA 0.554 4.896 4.340 0.003 0.000 0.257 797 Q C -0.875 175.136 176.000 0.018 0.000 0.941 797 Q CA -0.016 55.794 55.803 0.011 0.000 0.931 797 Q CB 2.194 30.940 28.738 0.015 0.000 1.215 797 Q HN 0.679 nan 8.270 nan 0.000 0.437 798 M N 2.465 122.076 119.600 0.018 0.000 2.598 798 M HA 0.507 4.989 4.480 0.003 0.000 0.317 798 M C -2.077 174.243 176.300 0.033 0.000 1.179 798 M CA -1.930 53.382 55.300 0.020 0.000 0.936 798 M CB 1.369 33.978 32.600 0.015 0.000 1.713 798 M HN 0.295 nan 8.290 nan 0.000 0.460 799 P HA 0.051 nan 4.420 nan 0.000 0.273 799 P C -0.071 177.284 177.300 0.091 0.000 1.250 799 P CA -0.262 62.878 63.100 0.067 0.000 0.793 799 P CB 0.421 32.154 31.700 0.056 0.000 1.011 800 Y N 0.584 120.894 120.300 0.016 0.000 2.256 800 Y HA -0.122 4.430 4.550 0.003 0.000 0.288 800 Y C 0.636 176.550 175.900 0.024 0.000 1.155 800 Y CA 1.781 59.893 58.100 0.019 0.000 1.203 800 Y CB 0.130 38.599 38.460 0.015 0.000 0.980 800 Y HN 0.439 nan 8.280 nan 0.000 0.530 801 S N -0.824 114.901 115.700 0.041 0.000 2.565 801 S HA 0.636 5.108 4.470 0.003 0.000 0.269 801 S C -1.114 173.506 174.600 0.033 0.000 1.153 801 S CA -0.410 57.775 58.200 -0.026 0.000 0.835 801 S CB 1.588 64.793 63.200 0.008 0.000 1.122 801 S HN 0.625 nan 8.310 nan 0.000 0.462 802 V N -1.065 118.862 119.914 0.022 0.000 3.040 802 V HA 0.932 5.054 4.120 0.003 0.000 0.312 802 V C -0.583 175.533 176.094 0.036 0.000 1.115 802 V CA -0.974 61.343 62.300 0.029 0.000 0.998 802 V CB 1.355 33.188 31.823 0.016 0.000 1.042 802 V HN 0.935 nan 8.190 nan 0.000 0.433 803 V N 1.807 121.740 119.914 0.032 0.000 2.567 803 V HA 0.401 4.523 4.120 0.003 0.000 0.289 803 V C 0.543 176.658 176.094 0.035 0.000 1.049 803 V CA -0.679 61.641 62.300 0.034 0.000 0.969 803 V CB 1.277 33.116 31.823 0.028 0.000 0.995 803 V HN 1.059 nan 8.190 nan 0.000 0.471 804 K N 3.454 123.877 120.400 0.038 0.000 2.485 804 K HA -0.002 4.320 4.320 0.003 0.000 0.277 804 K C 0.838 177.455 176.600 0.028 0.000 0.990 804 K CA 0.340 56.650 56.287 0.039 0.000 0.994 804 K CB 0.057 32.578 32.500 0.035 0.000 0.906 804 K HN 0.817 nan 8.250 nan 0.000 0.488 805 N N 0.680 119.396 118.700 0.027 0.000 2.929 805 N HA -0.242 4.500 4.740 0.003 0.000 0.234 805 N C -0.734 174.785 175.510 0.015 0.000 0.908 805 N CA 1.529 54.590 53.050 0.019 0.000 0.993 805 N CB -0.808 37.688 38.487 0.015 0.000 1.075 805 N HN 0.785 nan 8.380 nan 0.000 0.603 806 E N 1.214 121.423 120.200 0.015 0.000 2.174 806 E HA 0.219 4.571 4.350 0.003 0.000 0.282 806 E C -0.105 176.495 176.600 0.000 0.000 0.992 806 E CA -0.391 56.013 56.400 0.008 0.000 0.803 806 E CB 0.785 30.491 29.700 0.009 0.000 1.090 806 E HN 0.153 nan 8.360 nan 0.000 0.396 807 Q N 3.507 123.303 119.800 -0.006 0.000 2.313 807 Q HA 0.298 4.640 4.340 0.003 0.000 0.266 807 Q C -0.808 175.179 176.000 -0.022 0.000 0.989 807 Q CA -0.484 55.309 55.803 -0.017 0.000 0.890 807 Q CB 0.939 29.667 28.738 -0.016 0.000 1.200 807 Q HN 0.441 nan 8.270 nan 0.000 0.396 808 V N 0.478 120.371 119.914 -0.035 0.000 3.040 808 V HA 0.606 4.728 4.120 0.003 0.000 0.312 808 V C -1.115 174.957 176.094 -0.038 0.000 1.115 808 V CA -1.026 61.254 62.300 -0.034 0.000 0.998 808 V CB 1.952 33.753 31.823 -0.036 0.000 1.042 808 V HN 0.903 nan 8.190 nan 0.000 0.433 809 E N 1.752 121.936 120.200 -0.027 0.000 2.166 809 E HA 0.575 4.927 4.350 0.003 0.000 0.275 809 E C -1.540 175.055 176.600 -0.008 0.000 0.941 809 E CA -0.791 55.597 56.400 -0.019 0.000 0.784 809 E CB 1.905 31.590 29.700 -0.025 0.000 1.115 809 E HN 0.784 nan 8.360 nan 0.000 0.399 810 I N 4.425 125.008 120.570 0.020 0.000 2.339 810 I HA 0.295 4.467 4.170 0.003 0.000 0.290 810 I C 0.019 176.186 176.117 0.083 0.000 0.994 810 I CA -0.556 60.771 61.300 0.045 0.000 1.191 810 I CB 1.236 39.260 38.000 0.041 0.000 1.343 810 I HN 0.339 nan 8.210 nan 0.000 0.458 811 R N 5.810 126.338 120.500 0.047 0.000 2.278 811 R HA 0.601 4.943 4.340 0.003 0.000 0.322 811 R C -0.454 175.873 176.300 0.046 0.000 1.058 811 R CA -0.386 55.727 56.100 0.021 0.000 0.991 811 R CB 1.057 31.346 30.300 -0.018 0.000 1.140 811 R HN 0.721 nan 8.270 nan 0.000 0.518 812 A N 4.685 127.564 122.820 0.098 0.000 2.304 812 A HA 0.476 4.798 4.320 0.003 0.000 0.271 812 A C -0.249 177.337 177.584 0.004 0.000 1.091 812 A CA -0.389 51.709 52.037 0.103 0.000 0.812 812 A CB 0.584 19.731 19.000 0.245 0.000 1.056 812 A HN 0.590 nan 8.150 nan 0.000 0.489 813 I N 1.959 122.506 120.570 -0.040 0.000 2.439 813 I HA 0.228 4.400 4.170 0.003 0.000 0.285 813 I C -1.080 174.854 176.117 -0.306 0.000 1.021 813 I CA -0.513 60.664 61.300 -0.204 0.000 1.091 813 I CB 1.156 38.989 38.000 -0.280 0.000 1.242 813 I HN 0.367 nan 8.210 nan 0.000 0.439 814 L N 6.714 127.764 121.223 -0.288 0.000 2.278 814 L HA 0.273 4.615 4.340 0.003 0.000 0.287 814 L C 0.279 176.856 176.870 -0.487 0.000 1.072 814 L CA 0.060 54.719 54.840 -0.303 0.000 0.819 814 L CB -0.136 41.899 42.059 -0.040 0.000 1.176 814 L HN 0.333 nan 8.230 nan 0.000 0.435 815 H N 2.923 121.673 119.070 -0.533 0.000 2.519 815 H HA 0.238 4.796 4.556 0.004 0.000 0.316 815 H C -0.426 174.601 175.328 -0.502 0.000 1.065 815 H CA -0.473 55.192 56.048 -0.637 0.000 1.264 815 H CB 1.286 30.476 29.762 -0.954 0.000 1.413 815 H HN 0.410 nan 8.280 nan 0.000 0.465 816 N N 3.382 121.923 118.700 -0.264 0.000 2.511 816 N HA 0.042 4.785 4.740 0.003 0.000 0.249 816 N C -0.794 174.552 175.510 -0.274 0.000 0.971 816 N CA -0.295 52.696 53.050 -0.098 0.000 0.938 816 N CB 0.262 38.753 38.487 0.006 0.000 1.131 816 N HN 0.376 nan 8.380 nan 0.000 0.505 817 Y N 1.864 122.127 120.300 -0.062 0.000 2.485 817 Y HA 0.289 4.841 4.550 0.004 0.000 0.260 817 Y C 0.397 176.234 175.900 -0.104 0.000 1.173 817 Y CA -0.303 57.762 58.100 -0.059 0.000 1.252 817 Y CB 0.552 38.997 38.460 -0.025 0.000 1.123 817 Y HN 0.271 nan 8.280 nan 0.000 0.524 818 V N 1.289 121.148 119.914 -0.092 0.000 2.637 818 V HA -0.067 4.055 4.120 0.003 0.000 0.296 818 V C 0.786 176.850 176.094 -0.050 0.000 1.046 818 V CA -0.354 61.847 62.300 -0.166 0.000 1.066 818 V CB 0.805 32.382 31.823 -0.410 0.000 0.968 818 V HN 0.275 nan 8.190 nan 0.000 0.483 819 N N 4.058 122.757 118.700 -0.002 0.000 3.111 819 N HA 0.079 4.821 4.740 0.003 0.000 0.302 819 N C -0.124 175.404 175.510 0.030 0.000 1.317 819 N CA -0.047 53.016 53.050 0.021 0.000 1.151 819 N CB -0.316 38.193 38.487 0.037 0.000 1.456 819 N HN 0.965 nan 8.380 nan 0.000 0.547 820 E N -1.172 119.041 120.200 0.022 0.000 2.380 820 E HA 0.228 4.581 4.350 0.003 0.000 0.281 820 E C -1.639 174.986 176.600 0.041 0.000 0.999 820 E CA -0.905 55.521 56.400 0.044 0.000 0.800 820 E CB 0.514 30.263 29.700 0.082 0.000 1.228 820 E HN -0.130 nan 8.360 nan 0.000 0.436 821 D N 2.399 122.827 120.400 0.046 0.000 2.443 821 D HA 0.305 4.947 4.640 0.003 0.000 0.239 821 D C 0.144 176.490 176.300 0.076 0.000 1.136 821 D CA 0.477 54.509 54.000 0.054 0.000 0.879 821 D CB 0.624 41.453 40.800 0.048 0.000 1.195 821 D HN 0.485 nan 8.370 nan 0.000 0.443 822 I N -1.432 119.191 120.570 0.090 0.000 2.865 822 I HA 0.484 4.656 4.170 0.003 0.000 0.302 822 I C -1.456 174.767 176.117 0.177 0.000 1.140 822 I CA -1.211 60.154 61.300 0.108 0.000 1.021 822 I CB 2.210 40.239 38.000 0.049 0.000 1.233 822 I HN 0.059 nan 8.210 nan 0.000 0.427 823 Y N 4.877 125.183 120.300 0.010 0.000 2.328 823 Y HA 0.689 5.241 4.550 0.004 0.000 0.337 823 Y C -0.589 175.350 175.900 0.065 0.000 0.966 823 Y CA -0.942 57.172 58.100 0.024 0.000 1.136 823 Y CB 1.491 39.953 38.460 0.005 0.000 1.170 823 Y HN 0.558 nan 8.280 nan 0.000 0.470 824 V N 5.055 124.764 119.914 -0.343 0.000 3.046 824 V HA 0.745 4.867 4.120 0.003 0.000 0.316 824 V C -1.272 174.441 176.094 -0.636 0.000 1.104 824 V CA -1.147 60.968 62.300 -0.308 0.000 1.006 824 V CB 2.076 33.755 31.823 -0.240 0.000 1.058 824 V HN 0.829 nan 8.190 nan 0.000 0.440 825 R N 2.098 122.233 120.500 -0.609 0.000 2.513 825 R HA 0.799 5.141 4.340 0.003 0.000 0.301 825 R C -2.052 173.980 176.300 -0.446 0.000 0.968 825 R CA -0.498 55.147 56.100 -0.759 0.000 0.872 825 R CB 2.207 31.707 30.300 -1.333 0.000 1.177 825 R HN 0.796 nan 8.270 nan 0.000 0.444 826 V N 2.984 122.706 119.914 -0.320 0.000 2.487 826 V HA 0.456 4.578 4.120 0.003 0.000 0.298 826 V C -0.440 175.629 176.094 -0.041 0.000 1.028 826 V CA -0.877 61.374 62.300 -0.082 0.000 0.860 826 V CB 1.611 33.499 31.823 0.108 0.000 0.991 826 V HN 0.821 nan 8.190 nan 0.000 0.427 827 E N 2.990 123.174 120.200 -0.027 0.000 2.227 827 E HA 0.635 4.987 4.350 0.003 0.000 0.268 827 E C -1.281 175.307 176.600 -0.020 0.000 0.907 827 E CA -0.973 55.417 56.400 -0.015 0.000 0.786 827 E CB 3.033 32.706 29.700 -0.044 0.000 1.191 827 E HN 0.601 nan 8.360 nan 0.000 0.411 828 L N 3.417 124.639 121.223 -0.002 0.000 2.280 828 L HA 0.326 4.668 4.340 0.003 0.000 0.287 828 L C -1.361 175.509 176.870 0.000 0.000 1.023 828 L CA -0.576 54.172 54.840 -0.153 0.000 0.819 828 L CB 0.501 42.380 42.059 -0.299 0.000 1.212 828 L HN 0.408 nan 8.230 nan 0.000 0.420 829 L N 5.030 126.249 121.223 -0.007 0.000 2.461 829 L HA 0.150 4.492 4.340 0.003 0.000 0.272 829 L C -0.352 176.589 176.870 0.118 0.000 1.197 829 L CA 0.468 55.346 54.840 0.064 0.000 0.836 829 L CB -0.020 42.065 42.059 0.042 0.000 1.105 829 L HN 0.557 nan 8.230 nan 0.000 0.477 830 Y N 3.470 123.793 120.300 0.039 0.000 2.425 830 Y HA 0.250 4.802 4.550 0.004 0.000 0.331 830 Y C 0.058 175.980 175.900 0.036 0.000 1.157 830 Y CA -0.029 58.099 58.100 0.047 0.000 1.372 830 Y CB 0.320 38.800 38.460 0.032 0.000 1.253 830 Y HN 0.638 nan 8.280 nan 0.000 0.536 831 N N 7.513 125.786 118.700 -0.712 0.000 2.500 831 N HA 0.328 5.070 4.740 0.003 0.000 0.291 831 N C -2.526 172.410 175.510 -0.958 0.000 1.092 831 N CA -2.327 50.279 53.050 -0.741 0.000 0.890 831 N CB 2.253 40.498 38.487 -0.403 0.000 1.466 831 N HN 0.278 nan 8.380 nan 0.000 0.507 832 P HA -0.079 nan 4.420 nan 0.000 0.218 832 P C 0.727 177.776 177.300 -0.419 0.000 1.146 832 P CA 1.125 63.932 63.100 -0.487 0.000 0.813 832 P CB 0.271 31.825 31.700 -0.242 0.000 0.778 833 A N -2.444 119.982 122.820 -0.657 0.000 2.216 833 A HA -0.000 4.322 4.320 0.003 0.000 0.214 833 A C 0.378 177.579 177.584 -0.639 0.000 1.160 833 A CA 0.900 52.438 52.037 -0.831 0.000 0.725 833 A CB -0.849 17.290 19.000 -1.434 0.000 0.784 833 A HN 0.051 nan 8.150 nan 0.000 0.472 834 F N -2.653 117.148 119.950 -0.249 0.000 2.563 834 F HA 0.473 5.002 4.527 0.003 0.000 0.316 834 F C 0.087 175.828 175.800 -0.097 0.000 1.076 834 F CA -2.186 55.717 58.000 -0.162 0.000 0.921 834 F CB 0.747 39.658 39.000 -0.147 0.000 1.209 834 F HN -0.153 nan 8.300 nan 0.000 0.462 835 C N 2.768 122.164 119.300 0.160 0.000 2.285 835 C HA 0.779 5.241 4.460 0.003 0.000 0.335 835 C C 0.287 175.323 174.990 0.076 0.000 1.267 835 C CA 0.059 59.138 59.018 0.102 0.000 1.762 835 C CB -1.107 26.669 27.740 0.059 0.000 2.365 835 C HN 0.939 nan 8.230 nan 0.000 0.527 836 S N 3.649 119.398 115.700 0.081 0.000 3.121 836 S HA 0.686 5.158 4.470 0.003 0.000 0.324 836 S C 0.476 175.071 174.600 -0.009 0.000 1.192 836 S CA 0.212 58.427 58.200 0.025 0.000 0.937 836 S CB 0.935 64.159 63.200 0.041 0.000 1.336 836 S HN 1.031 nan 8.310 nan 0.000 0.664 837 A N 0.530 123.292 122.820 -0.097 0.000 2.169 837 A HA 0.490 4.812 4.320 0.003 0.000 0.212 837 A C 0.788 178.375 177.584 0.004 0.000 1.153 837 A CA 0.249 52.151 52.037 -0.225 0.000 0.756 837 A CB -0.740 17.717 19.000 -0.905 0.000 0.813 837 A HN 0.638 nan 8.150 nan 0.000 0.471 838 S N 0.422 116.198 115.700 0.126 0.000 2.489 838 S HA 0.521 4.993 4.470 0.003 0.000 0.291 838 S C 0.252 174.995 174.600 0.238 0.000 1.151 838 S CA -0.144 58.185 58.200 0.215 0.000 1.082 838 S CB 1.398 64.763 63.200 0.274 0.000 1.019 838 S HN 0.603 nan 8.310 nan 0.000 0.492 839 T N -0.636 113.936 114.554 0.029 0.000 2.949 839 T HA 0.461 4.813 4.350 0.003 0.000 0.287 839 T C 1.020 175.310 174.700 -0.682 0.000 1.034 839 T CA -0.955 60.972 62.100 -0.288 0.000 1.018 839 T CB 1.211 69.978 68.868 -0.169 0.000 1.135 839 T HN 0.473 nan 8.240 nan 0.000 0.532 840 K N 0.254 119.963 120.400 -1.150 0.000 2.113 840 K HA -0.106 4.216 4.320 0.003 0.000 0.208 840 K C 2.013 178.427 176.600 -0.311 0.000 1.047 840 K CA 2.028 57.808 56.287 -0.845 0.000 0.928 840 K CB -0.962 31.215 32.500 -0.538 0.000 0.716 840 K HN 0.783 nan 8.250 nan 0.000 0.446 841 G N -0.373 108.294 108.800 -0.223 0.000 2.490 841 G HA2 -0.125 3.838 3.960 0.003 0.000 0.211 841 G HA3 -0.125 3.838 3.960 0.003 0.000 0.211 841 G C 0.208 175.073 174.900 -0.058 0.000 1.159 841 G CA -0.066 44.971 45.100 -0.105 0.000 0.819 841 G HN 0.291 nan 8.290 nan 0.000 0.539 842 Q N 0.550 120.319 119.800 -0.051 0.000 2.347 842 Q HA 0.499 4.841 4.340 0.003 0.000 0.262 842 Q C -0.130 175.895 176.000 0.041 0.000 0.980 842 Q CA -0.625 55.180 55.803 0.003 0.000 0.867 842 Q CB 0.955 29.706 28.738 0.020 0.000 1.242 842 Q HN 0.265 nan 8.270 nan 0.000 0.453 843 R N 3.265 123.798 120.500 0.056 0.000 2.441 843 R HA 0.173 4.515 4.340 0.003 0.000 0.284 843 R C -1.066 175.319 176.300 0.142 0.000 1.070 843 R CA -0.478 55.681 56.100 0.099 0.000 1.047 843 R CB 0.511 30.849 30.300 0.062 0.000 1.016 843 R HN 0.715 nan 8.270 nan 0.000 0.477 844 Y N 4.604 124.941 120.300 0.062 0.000 2.436 844 Y HA 0.165 4.717 4.550 0.003 0.000 0.336 844 Y C -0.458 175.493 175.900 0.084 0.000 1.049 844 Y CA -0.066 58.084 58.100 0.082 0.000 1.294 844 Y CB 0.306 38.840 38.460 0.123 0.000 1.179 844 Y HN 0.502 nan 8.280 nan 0.000 0.520 845 R N 5.681 125.905 120.500 -0.460 0.000 2.599 845 R HA 0.454 4.796 4.340 0.003 0.000 0.295 845 R C -1.420 174.586 176.300 -0.490 0.000 0.963 845 R CA -0.621 55.248 56.100 -0.385 0.000 0.883 845 R CB 1.247 31.421 30.300 -0.210 0.000 1.171 845 R HN 0.813 nan 8.270 nan 0.000 0.450 846 Q N 2.686 122.286 119.800 -0.333 0.000 2.377 846 Q HA 0.342 4.684 4.340 0.003 0.000 0.271 846 Q C -1.199 174.645 176.000 -0.260 0.000 1.077 846 Q CA -0.951 54.745 55.803 -0.179 0.000 0.820 846 Q CB 3.200 31.964 28.738 0.044 0.000 1.347 846 Q HN 0.542 nan 8.270 nan 0.000 0.444 847 Q N 1.973 121.658 119.800 -0.190 0.000 2.331 847 Q HA 0.704 5.046 4.340 0.003 0.000 0.272 847 Q C -1.285 174.584 176.000 -0.217 0.000 1.062 847 Q CA -0.646 54.883 55.803 -0.457 0.000 0.806 847 Q CB 2.012 30.554 28.738 -0.327 0.000 1.312 847 Q HN 0.582 nan 8.270 nan 0.000 0.431 848 F N -1.693 118.089 119.950 -0.280 0.000 2.744 848 F HA 0.640 5.169 4.527 0.003 0.000 0.311 848 F C -3.226 172.657 175.800 0.137 0.000 1.144 848 F CA -2.795 55.238 58.000 0.056 0.000 0.938 848 F CB 0.141 39.156 39.000 0.026 0.000 1.292 848 F HN 0.213 nan 8.300 nan 0.000 0.444 849 P HA 0.546 nan 4.420 nan 0.000 0.274 849 P C -0.855 176.653 177.300 0.346 0.000 1.231 849 P CA -0.151 63.197 63.100 0.413 0.000 0.790 849 P CB 1.077 32.942 31.700 0.276 0.000 0.951 850 I N 1.484 122.192 120.570 0.230 0.000 2.531 850 I HA 0.197 4.369 4.170 0.003 0.000 0.283 850 I C 0.207 176.374 176.117 0.084 0.000 1.083 850 I CA -1.036 60.360 61.300 0.160 0.000 1.071 850 I CB 1.359 39.465 38.000 0.177 0.000 1.210 850 I HN 0.087 nan 8.210 nan 0.000 0.450 851 K N 3.539 123.970 120.400 0.051 0.000 2.494 851 K HA 0.232 4.554 4.320 0.003 0.000 0.273 851 K C 0.371 176.973 176.600 0.003 0.000 0.970 851 K CA -0.107 56.195 56.287 0.026 0.000 0.963 851 K CB 0.740 33.247 32.500 0.010 0.000 0.913 851 K HN 0.694 nan 8.250 nan 0.000 0.502 852 A N 2.476 125.298 122.820 0.003 0.000 2.531 852 A HA 0.085 4.407 4.320 0.003 0.000 0.236 852 A C 0.606 178.170 177.584 -0.034 0.000 1.062 852 A CA -0.077 51.954 52.037 -0.011 0.000 0.760 852 A CB -0.442 18.560 19.000 0.005 0.000 0.995 852 A HN 0.825 nan 8.150 nan 0.000 0.501 853 L N 0.614 121.799 121.223 -0.063 0.000 3.677 853 L HA -0.256 4.086 4.340 0.003 0.000 0.464 853 L C 0.558 177.346 176.870 -0.138 0.000 1.278 853 L CA 0.606 55.389 54.840 -0.096 0.000 0.806 853 L CB -2.609 39.441 42.059 -0.016 0.000 1.610 853 L HN 1.106 nan 8.230 nan 0.000 0.867 854 S N -2.632 112.955 115.700 -0.188 0.000 2.752 854 S HA 0.861 5.333 4.470 0.003 0.000 0.284 854 S C -0.516 173.955 174.600 -0.215 0.000 1.189 854 S CA -0.378 57.722 58.200 -0.166 0.000 0.835 854 S CB 2.579 65.724 63.200 -0.092 0.000 1.192 854 S HN 0.133 nan 8.310 nan 0.000 0.506 855 S N -0.157 115.434 115.700 -0.183 0.000 2.600 855 S HA 0.802 5.274 4.470 0.003 0.000 0.300 855 S C -0.919 173.569 174.600 -0.187 0.000 1.087 855 S CA -0.898 57.152 58.200 -0.250 0.000 0.965 855 S CB 1.600 64.628 63.200 -0.286 0.000 1.089 855 S HN 0.773 nan 8.310 nan 0.000 0.496 856 R N 0.664 121.042 120.500 -0.203 0.000 2.533 856 R HA 0.616 4.959 4.340 0.003 0.000 0.288 856 R C -0.993 175.189 176.300 -0.196 0.000 1.039 856 R CA -0.497 55.497 56.100 -0.176 0.000 0.909 856 R CB 1.359 31.574 30.300 -0.141 0.000 1.195 856 R HN 0.827 nan 8.270 nan 0.000 0.438 857 A N 3.107 125.810 122.820 -0.194 0.000 2.440 857 A HA 0.396 4.718 4.320 0.003 0.000 0.251 857 A C -0.445 177.013 177.584 -0.211 0.000 1.089 857 A CA -0.227 51.706 52.037 -0.174 0.000 0.779 857 A CB 0.761 19.674 19.000 -0.146 0.000 1.022 857 A HN 0.420 nan 8.150 nan 0.000 0.492 858 V N 5.559 125.364 119.914 -0.181 0.000 2.327 858 V HA 0.282 4.405 4.120 0.003 0.000 0.272 858 V C -2.515 173.327 176.094 -0.421 0.000 1.019 858 V CA -1.357 60.776 62.300 -0.277 0.000 0.814 858 V CB 1.111 32.864 31.823 -0.116 0.000 1.040 858 V HN 0.783 nan 8.190 nan 0.000 0.440 859 P HA 0.455 nan 4.420 nan 0.000 0.275 859 P C -1.000 175.958 177.300 -0.570 0.000 1.228 859 P CA -0.078 62.828 63.100 -0.324 0.000 0.786 859 P CB 0.481 32.059 31.700 -0.202 0.000 0.927 860 F N 0.553 120.498 119.950 -0.008 0.000 2.547 860 F HA 0.376 4.905 4.527 0.003 0.000 0.316 860 F C -0.294 175.466 175.800 -0.067 0.000 1.121 860 F CA -0.869 57.122 58.000 -0.016 0.000 0.911 860 F CB 1.729 40.725 39.000 -0.006 0.000 1.179 860 F HN -0.064 nan 8.300 nan 0.000 0.443 861 V N 5.349 125.314 119.914 0.086 0.000 2.370 861 V HA 0.624 4.746 4.120 0.003 0.000 0.283 861 V C -0.038 176.034 176.094 -0.037 0.000 1.023 861 V CA -0.647 61.650 62.300 -0.005 0.000 0.857 861 V CB 1.342 33.144 31.823 -0.036 0.000 0.985 861 V HN 0.674 nan 8.190 nan 0.000 0.443 862 I N 2.303 122.823 120.570 -0.084 0.000 3.095 862 I HA 0.845 5.017 4.170 0.003 0.000 0.310 862 I C -1.496 174.557 176.117 -0.105 0.000 1.196 862 I CA -1.074 60.142 61.300 -0.139 0.000 0.985 862 I CB 2.750 40.535 38.000 -0.359 0.000 1.250 862 I HN 0.247 nan 8.210 nan 0.000 0.446 863 V N 2.971 122.853 119.914 -0.053 0.000 2.398 863 V HA 0.378 4.500 4.120 0.003 0.000 0.282 863 V C -2.482 173.663 176.094 0.086 0.000 1.014 863 V CA -1.432 60.870 62.300 0.003 0.000 0.838 863 V CB 1.339 33.171 31.823 0.015 0.000 1.018 863 V HN 0.635 nan 8.190 nan 0.000 0.432 864 P HA 0.193 nan 4.420 nan 0.000 0.263 864 P C 0.469 177.819 177.300 0.084 0.000 1.195 864 P CA 0.350 63.573 63.100 0.204 0.000 0.762 864 P CB 0.699 32.492 31.700 0.155 0.000 0.799 865 L N 1.915 123.149 121.223 0.018 0.000 2.638 865 L HA 0.250 4.592 4.340 0.003 0.000 0.232 865 L C 0.658 177.493 176.870 -0.058 0.000 1.099 865 L CA 0.485 55.309 54.840 -0.027 0.000 0.883 865 L CB 0.031 42.063 42.059 -0.044 0.000 1.136 865 L HN 0.364 nan 8.230 nan 0.000 0.492 866 E N 0.468 120.607 120.200 -0.101 0.000 2.356 866 E HA 0.259 4.611 4.350 0.003 0.000 0.275 866 E C -1.134 175.508 176.600 0.070 0.000 0.904 866 E CA -0.719 55.652 56.400 -0.049 0.000 0.757 866 E CB 1.741 31.373 29.700 -0.112 0.000 1.232 866 E HN 0.011 nan 8.360 nan 0.000 0.442 867 Q N 1.124 120.990 119.800 0.111 0.000 2.312 867 Q HA 0.639 4.981 4.340 0.003 0.000 0.236 867 Q C 0.337 176.431 176.000 0.157 0.000 0.965 867 Q CA -0.164 55.714 55.803 0.125 0.000 0.894 867 Q CB 1.440 30.216 28.738 0.063 0.000 1.225 867 Q HN 0.736 nan 8.270 nan 0.000 0.478 868 G N 0.309 109.148 108.800 0.065 0.000 2.409 868 G HA2 -0.086 3.876 3.960 0.003 0.000 0.421 868 G HA3 -0.086 3.876 3.960 0.003 0.000 0.421 868 G C -1.101 173.673 174.900 -0.211 0.000 1.259 868 G CA -0.654 44.393 45.100 -0.087 0.000 1.011 868 G HN 0.608 nan 8.290 nan 0.000 0.497 869 L N 1.581 122.583 121.223 -0.368 0.000 2.305 869 L HA 0.557 4.899 4.340 0.003 0.000 0.281 869 L C 0.006 176.497 176.870 -0.633 0.000 1.085 869 L CA -0.587 54.055 54.840 -0.331 0.000 0.813 869 L CB 0.992 42.929 42.059 -0.203 0.000 1.157 869 L HN 0.568 nan 8.230 nan 0.000 0.436 870 H N 1.448 120.515 119.070 -0.005 0.000 2.865 870 H HA 0.261 4.819 4.556 0.004 0.000 0.362 870 H C -1.207 174.157 175.328 0.061 0.000 1.114 870 H CA -0.878 55.140 56.048 -0.049 0.000 1.208 870 H CB 2.389 32.033 29.762 -0.197 0.000 1.727 870 H HN 0.488 nan 8.280 nan 0.000 0.534 871 D N 2.197 122.667 120.400 0.117 0.000 2.348 871 D HA 0.137 4.779 4.640 0.003 0.000 0.253 871 D C 0.022 176.468 176.300 0.243 0.000 1.161 871 D CA -0.079 53.994 54.000 0.123 0.000 0.876 871 D CB 1.641 42.468 40.800 0.045 0.000 1.160 871 D HN 0.091 nan 8.370 nan 0.000 0.459 872 V N 3.173 123.210 119.914 0.205 0.000 2.328 872 V HA 0.192 4.314 4.120 0.003 0.000 0.278 872 V C 0.247 176.377 176.094 0.060 0.000 1.021 872 V CA -0.596 61.792 62.300 0.147 0.000 0.838 872 V CB 1.298 33.146 31.823 0.041 0.000 0.999 872 V HN 0.418 nan 8.190 nan 0.000 0.447 873 E N 5.280 125.497 120.200 0.029 0.000 2.155 873 E HA 0.609 4.961 4.350 0.003 0.000 0.264 873 E C -1.225 175.346 176.600 -0.048 0.000 0.886 873 E CA -0.496 55.909 56.400 0.010 0.000 0.752 873 E CB 1.307 31.021 29.700 0.022 0.000 1.133 873 E HN 0.642 nan 8.360 nan 0.000 0.414 874 I N 3.884 124.428 120.570 -0.044 0.000 2.493 874 I HA 0.423 4.595 4.170 0.003 0.000 0.298 874 I C -0.236 175.882 176.117 0.002 0.000 0.998 874 I CA -0.853 60.402 61.300 -0.074 0.000 1.137 874 I CB 1.809 39.758 38.000 -0.084 0.000 1.310 874 I HN 0.328 nan 8.210 nan 0.000 0.445 875 K N 4.228 124.632 120.400 0.006 0.000 2.422 875 K HA 0.865 5.187 4.320 0.003 0.000 0.251 875 K C -1.369 175.257 176.600 0.044 0.000 0.933 875 K CA -0.727 55.582 56.287 0.036 0.000 0.798 875 K CB 2.806 35.320 32.500 0.024 0.000 1.238 875 K HN 0.700 nan 8.250 nan 0.000 0.428 876 A N 1.030 123.910 122.820 0.099 0.000 2.515 876 A HA 0.770 5.092 4.320 0.003 0.000 0.298 876 A C -1.190 176.560 177.584 0.278 0.000 1.059 876 A CA -0.681 51.449 52.037 0.154 0.000 0.698 876 A CB 1.738 20.871 19.000 0.221 0.000 1.289 876 A HN 0.671 nan 8.150 nan 0.000 0.404 877 S N 0.073 115.877 115.700 0.174 0.000 2.556 877 S HA 0.707 5.179 4.470 0.003 0.000 0.271 877 S C -1.081 173.559 174.600 0.066 0.000 1.135 877 S CA -0.619 57.682 58.200 0.168 0.000 0.858 877 S CB 1.180 64.461 63.200 0.135 0.000 1.114 877 S HN 1.259 nan 8.310 nan 0.000 0.468 878 V N 2.869 122.771 119.914 -0.020 0.000 2.481 878 V HA 0.439 4.561 4.120 0.003 0.000 0.286 878 V C 0.589 176.748 176.094 0.108 0.000 1.042 878 V CA -0.633 61.654 62.300 -0.022 0.000 0.928 878 V CB 1.344 33.103 31.823 -0.106 0.000 0.986 878 V HN 0.992 nan 8.190 nan 0.000 0.462 879 Q N 2.788 122.617 119.800 0.048 0.000 2.364 879 Q HA 0.079 4.421 4.340 0.003 0.000 0.267 879 Q C 0.107 175.984 176.000 -0.205 0.000 0.999 879 Q CA 0.095 55.684 55.803 -0.356 0.000 0.886 879 Q CB 0.215 28.627 28.738 -0.543 0.000 1.243 879 Q HN 0.811 nan 8.270 nan 0.000 0.415 880 E N -0.123 119.934 120.200 -0.238 0.000 2.210 880 E HA -0.273 4.079 4.350 0.003 0.000 0.201 880 E C -1.219 175.280 176.600 -0.168 0.000 1.339 880 E CA 0.399 56.697 56.400 -0.170 0.000 0.699 880 E CB -1.204 28.407 29.700 -0.148 0.000 1.126 880 E HN 0.614 nan 8.360 nan 0.000 0.355 881 A N -0.124 122.580 122.820 -0.193 0.000 2.511 881 A HA 0.591 4.913 4.320 0.003 0.000 0.293 881 A C -0.065 177.321 177.584 -0.330 0.000 1.098 881 A CA -0.637 51.190 52.037 -0.349 0.000 0.643 881 A CB 0.735 19.495 19.000 -0.401 0.000 1.302 881 A HN 0.131 nan 8.150 nan 0.000 0.446 882 L N -0.009 120.880 121.223 -0.556 0.000 2.513 882 L HA 0.123 4.465 4.340 0.003 0.000 0.222 882 L C 0.010 176.779 176.870 -0.168 0.000 1.096 882 L CA -0.064 54.572 54.840 -0.340 0.000 0.857 882 L CB -0.018 41.836 42.059 -0.340 0.000 1.026 882 L HN 0.635 nan 8.230 nan 0.000 0.469 883 W N 1.536 122.851 121.300 0.025 0.000 2.216 883 W HA 0.294 4.956 4.660 0.003 0.000 0.326 883 W C 0.664 177.249 176.519 0.109 0.000 1.319 883 W CA -0.182 57.207 57.345 0.073 0.000 1.213 883 W CB 0.248 29.716 29.460 0.013 0.000 1.171 883 W HN 0.039 nan 8.180 nan 0.000 0.557 884 S N 1.192 117.185 115.700 0.489 0.000 2.588 884 S HA 0.564 5.036 4.470 0.003 0.000 0.269 884 S C -1.821 173.040 174.600 0.435 0.000 1.157 884 S CA -0.941 57.527 58.200 0.446 0.000 0.824 884 S CB 3.032 66.385 63.200 0.255 0.000 1.126 884 S HN 0.349 nan 8.310 nan 0.000 0.464 885 D N -1.083 119.527 120.400 0.349 0.000 2.803 885 D HA 0.636 5.278 4.640 0.003 0.000 0.218 885 D C -0.593 175.795 176.300 0.147 0.000 1.245 885 D CA 0.033 54.161 54.000 0.213 0.000 0.821 885 D CB 1.849 42.731 40.800 0.136 0.000 1.626 885 D HN 0.985 nan 8.370 nan 0.000 0.487 886 G N 0.602 109.477 108.800 0.125 0.000 2.571 886 G HA2 0.610 4.572 3.960 0.003 0.000 0.304 886 G HA3 0.610 4.572 3.960 0.003 0.000 0.304 886 G C -1.479 173.491 174.900 0.117 0.000 1.314 886 G CA -0.574 44.585 45.100 0.098 0.000 0.975 886 G HN 0.430 nan 8.290 nan 0.000 0.485 887 V N 1.210 121.191 119.914 0.112 0.000 2.638 887 V HA 0.606 4.728 4.120 0.003 0.000 0.306 887 V C -0.189 175.986 176.094 0.134 0.000 1.052 887 V CA -0.897 61.504 62.300 0.167 0.000 0.885 887 V CB 1.912 33.835 31.823 0.167 0.000 0.999 887 V HN 0.830 nan 8.190 nan 0.000 0.424 888 R N 4.117 124.712 120.500 0.158 0.000 2.360 888 R HA 0.644 4.986 4.340 0.003 0.000 0.318 888 R C -0.872 175.535 176.300 0.178 0.000 0.950 888 R CA -0.535 55.633 56.100 0.114 0.000 0.837 888 R CB 1.086 31.416 30.300 0.049 0.000 1.165 888 R HN 0.702 nan 8.270 nan 0.000 0.458 889 K N 3.236 123.731 120.400 0.159 0.000 2.385 889 K HA 0.348 4.670 4.320 0.003 0.000 0.248 889 K C -1.020 175.650 176.600 0.118 0.000 0.955 889 K CA -1.026 55.367 56.287 0.175 0.000 0.816 889 K CB 2.576 35.173 32.500 0.161 0.000 1.250 889 K HN 0.355 nan 8.250 nan 0.000 0.434 890 K N 1.790 122.249 120.400 0.098 0.000 2.201 890 K HA 0.270 4.592 4.320 0.003 0.000 0.278 890 K C -0.824 175.813 176.600 0.062 0.000 1.027 890 K CA -0.650 55.678 56.287 0.069 0.000 0.909 890 K CB 0.764 33.276 32.500 0.020 0.000 1.062 890 K HN 0.223 nan 8.250 nan 0.000 0.465 891 L N 3.514 124.800 121.223 0.105 0.000 2.272 891 L HA 0.264 4.606 4.340 0.003 0.000 0.289 891 L C -0.530 176.377 176.870 0.061 0.000 1.032 891 L CA -0.172 54.718 54.840 0.084 0.000 0.810 891 L CB 0.958 43.093 42.059 0.128 0.000 1.205 891 L HN 0.413 nan 8.230 nan 0.000 0.422 892 K N 4.350 124.731 120.400 -0.032 0.000 2.310 892 K HA 0.420 4.742 4.320 0.003 0.000 0.290 892 K C -1.305 175.287 176.600 -0.014 0.000 1.077 892 K CA -0.443 55.797 56.287 -0.079 0.000 0.922 892 K CB 0.562 32.913 32.500 -0.248 0.000 1.057 892 K HN 0.548 nan 8.250 nan 0.000 0.479 893 V N 5.950 125.896 119.914 0.053 0.000 2.394 893 V HA 0.267 4.389 4.120 0.003 0.000 0.282 893 V C -0.087 176.038 176.094 0.051 0.000 1.031 893 V CA -0.837 61.515 62.300 0.086 0.000 0.881 893 V CB 1.204 33.134 31.823 0.179 0.000 0.982 893 V HN 0.588 nan 8.190 nan 0.000 0.451 894 V N 3.769 123.708 119.914 0.041 0.000 2.769 894 V HA 0.725 4.847 4.120 0.003 0.000 0.312 894 V C -2.409 173.709 176.094 0.039 0.000 1.058 894 V CA -2.661 59.660 62.300 0.036 0.000 0.952 894 V CB 1.671 33.517 31.823 0.039 0.000 1.019 894 V HN 0.670 nan 8.190 nan 0.000 0.445 895 P HA 0.160 nan 4.420 nan 0.000 0.269 895 P C -0.271 177.045 177.300 0.027 0.000 1.215 895 P CA -0.055 63.062 63.100 0.029 0.000 0.780 895 P CB 0.531 32.246 31.700 0.025 0.000 0.898 896 E N 0.349 120.563 120.200 0.023 0.000 2.404 896 E HA 0.388 4.740 4.350 0.003 0.000 0.261 896 E C 0.811 177.422 176.600 0.019 0.000 1.074 896 E CA 0.257 56.669 56.400 0.021 0.000 0.917 896 E CB 0.013 29.723 29.700 0.017 0.000 0.965 896 E HN 0.787 nan 8.360 nan 0.000 0.433 897 G N -0.034 108.777 108.800 0.018 0.000 2.434 897 G HA2 -0.125 3.837 3.960 0.003 0.000 0.671 897 G HA3 -0.125 3.837 3.960 0.003 0.000 0.671 897 G C -1.183 173.728 174.900 0.018 0.000 1.280 897 G CA -0.788 44.322 45.100 0.016 0.000 0.975 897 G HN 0.444 nan 8.290 nan 0.000 0.510 898 V N 0.975 120.898 119.914 0.016 0.000 2.483 898 V HA 0.588 4.710 4.120 0.003 0.000 0.295 898 V C 0.742 176.846 176.094 0.016 0.000 1.035 898 V CA -0.198 62.112 62.300 0.016 0.000 0.896 898 V CB 1.611 33.441 31.823 0.013 0.000 0.986 898 V HN 0.908 nan 8.190 nan 0.000 0.447 899 Q N 5.018 124.829 119.800 0.019 0.000 2.307 899 Q HA 0.317 4.659 4.340 0.003 0.000 0.259 899 Q C -0.391 175.617 176.000 0.014 0.000 0.998 899 Q CA 0.074 55.888 55.803 0.018 0.000 0.923 899 Q CB 0.555 29.307 28.738 0.023 0.000 1.196 899 Q HN 0.633 nan 8.270 nan 0.000 0.416 900 K N 1.318 121.725 120.400 0.011 0.000 2.288 900 K HA 0.597 4.919 4.320 0.003 0.000 0.234 900 K C -1.083 175.522 176.600 0.008 0.000 1.037 900 K CA -0.721 55.572 56.287 0.009 0.000 0.914 900 K CB 1.752 34.257 32.500 0.008 0.000 1.197 900 K HN 0.738 nan 8.250 nan 0.000 0.471 901 S N 0.112 115.816 115.700 0.007 0.000 2.592 901 S HA 0.388 4.860 4.470 0.003 0.000 0.275 901 S C -0.793 173.810 174.600 0.005 0.000 1.169 901 S CA -0.908 57.295 58.200 0.006 0.000 0.958 901 S CB 0.331 63.535 63.200 0.006 0.000 1.095 901 S HN 0.454 nan 8.310 nan 0.000 0.471 902 I N 3.161 123.734 120.570 0.004 0.000 2.371 902 I HA 0.349 4.521 4.170 0.003 0.000 0.290 902 I C -0.446 175.673 176.117 0.003 0.000 1.028 902 I CA -0.897 60.405 61.300 0.004 0.000 1.345 902 I CB 1.469 39.471 38.000 0.003 0.000 1.407 902 I HN 0.467 nan 8.210 nan 0.000 0.501 903 V N 5.810 125.726 119.914 0.003 0.000 2.394 903 V HA 0.336 4.458 4.120 0.003 0.000 0.282 903 V C 0.086 176.181 176.094 0.002 0.000 1.031 903 V CA -0.294 62.007 62.300 0.002 0.000 0.881 903 V CB 1.608 33.432 31.823 0.002 0.000 0.982 903 V HN 0.761 nan 8.190 nan 0.000 0.451 904 T N 6.150 120.705 114.554 0.002 0.000 2.809 904 T HA 0.595 4.947 4.350 0.003 0.000 0.284 904 T C -0.516 174.185 174.700 0.001 0.000 0.992 904 T CA -0.388 61.713 62.100 0.001 0.000 0.957 904 T CB 1.253 70.121 68.868 0.002 0.000 0.942 904 T HN 0.256 nan 8.240 nan 0.000 0.439 905 I N 3.481 124.051 120.570 0.001 0.000 2.377 905 I HA 0.524 4.696 4.170 0.003 0.000 0.293 905 I C -0.398 175.719 176.117 0.001 0.000 0.987 905 I CA -0.996 60.304 61.300 0.001 0.000 1.185 905 I CB 1.675 39.676 38.000 0.001 0.000 1.341 905 I HN 0.367 nan 8.210 nan 0.000 0.455 906 V N 6.505 126.420 119.914 0.001 0.000 2.482 906 V HA 0.335 4.457 4.120 0.003 0.000 0.295 906 V C 0.007 176.101 176.094 0.000 0.000 1.026 906 V CA -1.026 61.274 62.300 0.001 0.000 0.856 906 V CB 2.108 33.931 31.823 0.001 0.000 1.001 906 V HN 0.549 nan 8.190 nan 0.000 0.424 907 K N 5.371 125.771 120.400 0.000 0.000 2.258 907 K HA 0.563 4.885 4.320 0.003 0.000 0.284 907 K C -0.782 175.818 176.600 0.000 0.000 1.051 907 K CA -0.206 56.081 56.287 0.000 0.000 0.923 907 K CB 1.724 34.224 32.500 0.000 0.000 1.046 907 K HN 0.516 nan 8.250 nan 0.000 0.474 908 L N 2.483 123.706 121.223 0.000 0.000 2.282 908 L HA 0.299 4.641 4.340 0.003 0.000 0.288 908 L C -0.061 176.809 176.870 0.000 0.000 1.033 908 L CA -0.416 54.425 54.840 0.000 0.000 0.807 908 L CB 0.986 43.045 42.059 0.000 0.000 1.209 908 L HN 0.554 nan 8.230 nan 0.000 0.423 909 D N 3.707 124.107 120.400 0.000 0.000 2.881 909 D HA 0.177 4.819 4.640 0.003 0.000 0.238 909 D C -2.084 174.216 176.300 0.000 0.000 1.368 909 D CA -1.079 52.921 54.000 0.000 0.000 0.871 909 D CB 1.348 42.148 40.800 0.000 0.000 1.516 909 D HN 0.054 nan 8.370 nan 0.000 0.544 910 P HA -0.181 nan 4.420 nan 0.000 0.216 910 P C 1.376 178.676 177.300 0.000 0.000 1.154 910 P CA 1.040 64.140 63.100 0.000 0.000 0.865 910 P CB 0.322 32.022 31.700 0.000 0.000 0.789 911 R N -0.552 119.948 120.500 0.000 0.000 2.159 911 R HA -0.072 4.270 4.340 0.003 0.000 0.237 911 R C 1.730 178.030 176.300 0.000 0.000 1.131 911 R CA 1.845 57.945 56.100 0.000 0.000 0.982 911 R CB -0.828 29.472 30.300 0.000 0.000 0.868 911 R HN 0.168 nan 8.270 nan 0.000 0.453 912 A N -0.450 122.370 122.820 0.000 0.000 2.011 912 A HA 0.176 4.499 4.320 0.003 0.000 0.204 912 A C 1.421 179.006 177.584 0.000 0.000 1.520 912 A CA 0.242 52.279 52.037 0.000 0.000 0.819 912 A CB 0.227 19.227 19.000 0.000 0.000 1.087 912 A HN 0.248 nan 8.150 nan 0.000 0.526 913 K N 0.604 121.005 120.400 0.000 0.000 2.444 913 K HA 0.200 4.522 4.320 0.003 0.000 0.193 913 K C 1.048 177.648 176.600 0.000 0.000 1.024 913 K CA 0.293 56.580 56.287 0.000 0.000 1.077 913 K CB 0.219 32.719 32.500 0.000 0.000 0.833 913 K HN 0.410 nan 8.250 nan 0.000 0.517 914 G N 0.313 109.113 108.800 0.000 0.000 2.553 914 G HA2 0.259 4.221 3.960 0.003 0.000 0.278 914 G HA3 0.259 4.221 3.960 0.003 0.000 0.278 914 G C 0.699 175.599 174.900 0.000 0.000 1.349 914 G CA -0.602 44.498 45.100 0.000 0.000 1.037 914 G HN -0.067 nan 8.290 nan 0.000 0.508 915 V N -0.483 119.431 119.914 0.000 0.000 4.233 915 V HA 0.344 4.466 4.120 0.003 0.000 0.183 915 V C 2.474 178.568 176.094 0.000 0.000 1.097 915 V CA 0.884 63.184 62.300 0.000 0.000 1.385 915 V CB -0.553 31.270 31.823 0.000 0.000 1.805 915 V HN 0.754 nan 8.190 nan 0.000 0.496 916 G N -0.489 108.311 108.800 0.000 0.000 3.061 916 G HA2 0.396 4.358 3.960 0.003 0.000 0.208 916 G HA3 0.396 4.358 3.960 0.003 0.000 0.208 916 G C 1.095 175.995 174.900 0.000 0.000 1.175 916 G CA 0.895 45.995 45.100 0.000 0.000 0.812 916 G HN 1.417 nan 8.290 nan 0.000 0.523 917 G N -1.524 107.276 108.800 0.000 0.000 2.184 917 G HA2 -0.194 3.768 3.960 0.003 0.000 0.206 917 G HA3 -0.194 3.768 3.960 0.003 0.000 0.206 917 G C 0.186 175.086 174.900 0.000 0.000 0.995 917 G CA 0.150 45.250 45.100 0.000 0.000 0.651 917 G HN 0.581 nan 8.290 nan 0.000 0.511 918 T N 0.275 114.829 114.554 0.000 0.000 2.885 918 T HA 0.654 5.006 4.350 0.003 0.000 0.285 918 T C -0.432 174.268 174.700 0.000 0.000 1.019 918 T CA -0.268 61.832 62.100 0.000 0.000 1.010 918 T CB 2.171 71.039 68.868 0.000 0.000 1.022 918 T HN 0.377 nan 8.240 nan 0.000 0.466 919 Q N 2.807 122.607 119.800 0.000 0.000 2.320 919 Q HA 0.529 4.871 4.340 0.003 0.000 0.268 919 Q C -1.738 174.263 176.000 0.000 0.000 1.023 919 Q CA -0.793 55.010 55.803 0.000 0.000 0.744 919 Q CB 1.105 29.843 28.738 0.000 0.000 1.246 919 Q HN 0.471 nan 8.270 nan 0.000 0.462 920 L N 3.599 124.823 121.223 0.000 0.000 2.292 920 L HA 0.450 4.793 4.340 0.003 0.000 0.284 920 L C -0.921 175.949 176.870 0.000 0.000 1.065 920 L CA 0.325 55.165 54.840 0.000 0.000 0.806 920 L CB 1.261 43.321 42.059 0.000 0.000 1.175 920 L HN 0.588 nan 8.230 nan 0.000 0.431 921 E N 4.528 124.728 120.200 0.000 0.000 2.244 921 E HA 0.346 4.698 4.350 0.003 0.000 0.260 921 E C -1.472 175.129 176.600 0.001 0.000 0.884 921 E CA -0.439 55.962 56.400 0.001 0.000 0.777 921 E CB 2.190 31.891 29.700 0.001 0.000 1.197 921 E HN 0.317 nan 8.360 nan 0.000 0.416 922 V N 4.472 124.387 119.914 0.001 0.000 2.347 922 V HA 0.325 4.447 4.120 0.003 0.000 0.280 922 V C -0.022 176.073 176.094 0.001 0.000 1.021 922 V CA -0.752 61.548 62.300 0.001 0.000 0.847 922 V CB 0.978 32.801 31.823 0.001 0.000 0.990 922 V HN 0.482 nan 8.190 nan 0.000 0.444 923 I N 5.539 126.109 120.570 0.001 0.000 2.306 923 I HA 0.333 4.505 4.170 0.003 0.000 0.288 923 I C 0.662 176.780 176.117 0.001 0.000 1.036 923 I CA -0.470 60.830 61.300 0.001 0.000 1.221 923 I CB 0.905 38.906 38.000 0.001 0.000 1.385 923 I HN 0.519 nan 8.210 nan 0.000 0.472 924 K N 3.606 124.007 120.400 0.001 0.000 2.336 924 K HA 0.405 4.727 4.320 0.003 0.000 0.262 924 K C 0.341 176.942 176.600 0.002 0.000 0.992 924 K CA -0.377 55.911 56.287 0.001 0.000 0.927 924 K CB 0.506 33.007 32.500 0.001 0.000 0.956 924 K HN 0.696 nan 8.250 nan 0.000 0.495 925 A N 3.046 125.867 122.820 0.002 0.000 2.566 925 A HA -0.029 4.293 4.320 0.003 0.000 0.245 925 A C -0.052 177.533 177.584 0.002 0.000 1.056 925 A CA 0.240 52.278 52.037 0.002 0.000 0.757 925 A CB 0.005 19.006 19.000 0.002 0.000 0.979 925 A HN 0.624 nan 8.150 nan 0.000 0.508 926 R N 1.271 121.772 120.500 0.002 0.000 2.679 926 R HA 0.272 4.614 4.340 0.003 0.000 0.269 926 R C -0.218 176.083 176.300 0.003 0.000 1.076 926 R CA 0.240 56.341 56.100 0.002 0.000 1.160 926 R CB 0.463 30.765 30.300 0.003 0.000 1.054 926 R HN 0.681 nan 8.270 nan 0.000 0.507 927 K N 2.845 123.246 120.400 0.003 0.000 2.262 927 K HA 0.276 4.598 4.320 0.003 0.000 0.282 927 K C -0.809 175.793 176.600 0.003 0.000 1.066 927 K CA -0.227 56.061 56.287 0.003 0.000 0.901 927 K CB 0.623 33.124 32.500 0.002 0.000 1.089 927 K HN 0.346 nan 8.250 nan 0.000 0.476 928 L N 1.251 122.476 121.223 0.003 0.000 2.454 928 L HA 0.390 4.732 4.340 0.003 0.000 0.258 928 L C -0.469 176.404 176.870 0.004 0.000 1.025 928 L CA -0.728 54.114 54.840 0.004 0.000 0.901 928 L CB 1.291 43.353 42.059 0.005 0.000 1.210 928 L HN 0.387 nan 8.230 nan 0.000 0.457 929 D N 0.706 121.109 120.400 0.004 0.000 2.234 929 D HA -0.120 4.522 4.640 0.003 0.000 0.205 929 D C 1.197 177.499 176.300 0.004 0.000 0.962 929 D CA 1.181 55.183 54.000 0.004 0.000 0.855 929 D CB 0.269 41.071 40.800 0.003 0.000 0.951 929 D HN 0.662 nan 8.370 nan 0.000 0.500 930 D N 0.267 120.670 120.400 0.005 0.000 2.310 930 D HA -0.124 4.519 4.640 0.003 0.000 0.212 930 D C 0.847 177.150 176.300 0.006 0.000 0.965 930 D CA 0.234 54.237 54.000 0.005 0.000 0.879 930 D CB -0.467 40.337 40.800 0.005 0.000 0.921 930 D HN 0.099 nan 8.370 nan 0.000 0.510 931 R N 1.151 121.655 120.500 0.006 0.000 2.504 931 R HA 0.074 4.416 4.340 0.003 0.000 0.291 931 R C -0.497 175.807 176.300 0.007 0.000 0.974 931 R CA -0.196 55.908 56.100 0.007 0.000 1.077 931 R CB 0.351 30.655 30.300 0.006 0.000 0.926 931 R HN -0.121 nan 8.270 nan 0.000 0.407 932 V N 8.084 128.003 119.914 0.008 0.000 2.673 932 V HA 0.054 4.176 4.120 0.003 0.000 0.303 932 V C -1.805 174.293 176.094 0.008 0.000 1.046 932 V CA -0.934 61.372 62.300 0.009 0.000 1.126 932 V CB 0.785 32.614 31.823 0.010 0.000 0.934 932 V HN 0.823 nan 8.190 nan 0.000 0.487 933 P HA 0.352 nan 4.420 nan 0.000 0.275 933 P C -0.101 177.203 177.300 0.007 0.000 1.228 933 P CA 0.008 63.111 63.100 0.006 0.000 0.786 933 P CB 0.494 32.197 31.700 0.006 0.000 0.927 934 D N -2.322 118.082 120.400 0.007 0.000 2.748 934 D HA -0.119 4.523 4.640 0.003 0.000 0.189 934 D C 0.030 176.335 176.300 0.008 0.000 0.982 934 D CA 1.833 55.837 54.000 0.007 0.000 1.017 934 D CB -2.148 38.657 40.800 0.007 0.000 1.076 934 D HN 0.569 nan 8.370 nan 0.000 0.446 935 T N -1.049 113.511 114.554 0.009 0.000 2.817 935 T HA 0.488 4.840 4.350 0.003 0.000 0.293 935 T C 0.386 175.092 174.700 0.010 0.000 0.964 935 T CA -0.577 61.529 62.100 0.011 0.000 1.085 935 T CB 1.817 70.693 68.868 0.013 0.000 0.921 935 T HN 0.014 nan 8.240 nan 0.000 0.502 936 E N 1.903 122.109 120.200 0.010 0.000 2.467 936 E HA 0.209 4.561 4.350 0.003 0.000 0.264 936 E C -0.178 176.427 176.600 0.008 0.000 1.020 936 E CA 0.274 56.679 56.400 0.008 0.000 0.945 936 E CB 0.406 30.111 29.700 0.007 0.000 0.942 936 E HN 0.589 nan 8.360 nan 0.000 0.449 937 I N 1.847 122.422 120.570 0.007 0.000 2.603 937 I HA 0.308 4.480 4.170 0.003 0.000 0.300 937 I C -0.418 175.703 176.117 0.006 0.000 1.017 937 I CA -0.689 60.615 61.300 0.007 0.000 1.098 937 I CB 2.012 40.015 38.000 0.006 0.000 1.279 937 I HN 0.437 nan 8.210 nan 0.000 0.437 938 E N 2.758 122.962 120.200 0.007 0.000 2.241 938 E HA 0.428 4.780 4.350 0.003 0.000 0.263 938 E C -1.478 175.126 176.600 0.006 0.000 0.882 938 E CA -0.363 56.041 56.400 0.006 0.000 0.769 938 E CB 1.804 31.509 29.700 0.008 0.000 1.185 938 E HN 0.478 nan 8.360 nan 0.000 0.415 939 T N 4.255 118.811 114.554 0.005 0.000 2.794 939 T HA 0.469 4.821 4.350 0.003 0.000 0.280 939 T C -0.661 174.041 174.700 0.004 0.000 0.987 939 T CA -0.715 61.387 62.100 0.004 0.000 0.993 939 T CB 0.857 69.727 68.868 0.003 0.000 0.939 939 T HN 0.249 nan 8.240 nan 0.000 0.449 940 K N 2.915 123.317 120.400 0.003 0.000 2.274 940 K HA 0.556 4.878 4.320 0.003 0.000 0.262 940 K C -0.736 175.865 176.600 0.002 0.000 0.961 940 K CA -0.584 55.705 56.287 0.003 0.000 0.833 940 K CB 1.742 34.244 32.500 0.003 0.000 1.102 940 K HN 0.513 nan 8.250 nan 0.000 0.436 941 I N 5.113 125.684 120.570 0.002 0.000 2.328 941 I HA 0.293 4.465 4.170 0.003 0.000 0.287 941 I C -0.678 175.439 176.117 0.001 0.000 1.012 941 I CA -0.865 60.436 61.300 0.001 0.000 1.195 941 I CB 0.851 38.852 38.000 0.001 0.000 1.350 941 I HN 0.360 nan 8.210 nan 0.000 0.464 942 I N 7.292 127.862 120.570 0.001 0.000 2.362 942 I HA 0.354 4.526 4.170 0.003 0.000 0.289 942 I C -0.167 175.951 176.117 0.000 0.000 0.994 942 I CA -0.293 61.007 61.300 0.001 0.000 1.158 942 I CB 1.332 39.333 38.000 0.001 0.000 1.315 942 I HN 0.305 nan 8.210 nan 0.000 0.451 943 I N 5.908 126.479 120.570 0.000 0.000 2.336 943 I HA 0.356 4.528 4.170 0.003 0.000 0.292 943 I C -0.202 175.915 176.117 0.000 0.000 0.991 943 I CA -0.421 60.879 61.300 0.000 0.000 1.227 943 I CB 1.153 39.153 38.000 0.000 0.000 1.366 943 I HN 0.572 nan 8.210 nan 0.000 0.466 944 Q N 4.528 124.328 119.800 0.000 0.000 2.347 944 Q HA 0.381 4.723 4.340 0.003 0.000 0.265 944 Q C 0.257 176.257 176.000 -0.000 0.000 1.024 944 Q CA -0.501 55.302 55.803 -0.000 0.000 0.731 944 Q CB 2.639 31.377 28.738 -0.000 0.000 1.245 944 Q HN 0.869 nan 8.270 nan 0.000 0.472 945 G N 2.291 111.091 108.800 -0.000 0.000 2.630 945 G HA2 0.010 3.972 3.960 0.003 0.000 0.236 945 G HA3 0.010 3.972 3.960 0.003 0.000 0.236 945 G C -0.309 174.591 174.900 -0.000 0.000 1.248 945 G CA -0.179 44.921 45.100 -0.000 0.000 0.844 945 G HN 0.453 nan 8.290 nan 0.000 0.588 946 D N 0.874 121.274 120.400 -0.000 0.000 2.177 946 D HA 0.447 5.089 4.640 0.003 0.000 0.247 946 D C -0.977 175.323 176.300 -0.000 0.000 1.063 946 D CA -0.566 53.434 54.000 -0.000 0.000 0.867 946 D CB 0.759 41.559 40.800 -0.000 0.000 1.168 946 D HN 0.223 nan 8.370 nan 0.000 0.445 947 P HA 0.000 nan 4.420 nan 0.000 0.216 947 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 947 P CB 0.000 31.700 31.700 -0.000 0.000 0.726