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 1ko6_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 0.000 176.339 176.300 0.064 0.000 1.140 712 M CA 0.000 55.326 55.300 0.044 0.000 0.988 712 M CB 0.000 32.621 32.600 0.035 0.000 1.302 713 H N 3.812 122.877 119.070 -0.009 0.000 3.123 713 H HA -0.039 4.518 4.556 0.000 0.000 0.275 713 H C -1.646 173.673 175.328 -0.015 0.000 0.864 713 H CA 1.834 57.876 56.048 -0.011 0.000 1.398 713 H CB 0.589 30.343 29.762 -0.013 0.000 1.228 713 H HN 0.665 nan 8.280 nan 0.000 0.552 714 P HA -0.198 nan 4.420 nan 0.000 0.215 714 P C 1.004 178.303 177.300 -0.001 0.000 1.157 714 P CA 2.320 65.325 63.100 -0.158 0.000 0.868 714 P CB 0.051 31.605 31.700 -0.243 0.000 0.788 715 A N -1.270 121.650 122.820 0.166 0.000 2.066 715 A HA 0.261 4.581 4.320 0.000 0.000 0.218 715 A C 1.776 179.442 177.584 0.137 0.000 1.157 715 A CA 1.412 53.558 52.037 0.183 0.000 0.670 715 A CB -1.309 17.828 19.000 0.229 0.000 0.804 715 A HN 0.286 nan 8.150 nan 0.000 0.453 716 G N -1.455 107.465 108.800 0.201 0.000 2.141 716 G HA2 -0.186 3.774 3.960 0.000 0.000 0.231 716 G HA3 -0.186 3.774 3.960 0.000 0.000 0.231 716 G C 0.132 175.037 174.900 0.008 0.000 0.984 716 G CA 0.076 45.222 45.100 0.077 0.000 0.660 716 G HN 0.433 nan 8.290 nan 0.000 0.525 717 I N 0.608 121.143 120.570 -0.058 0.000 2.779 717 I HA 0.411 4.581 4.170 0.000 0.000 0.285 717 I C 0.769 176.772 176.117 -0.189 0.000 1.134 717 I CA 0.077 61.233 61.300 -0.239 0.000 1.398 717 I CB 0.861 38.535 38.000 -0.543 0.000 1.404 717 I HN 0.015 nan 8.210 nan 0.000 0.587 718 I N 6.399 126.873 120.570 -0.160 0.000 2.468 718 I HA 0.319 4.489 4.170 0.000 0.000 0.285 718 I C -1.277 174.760 176.117 -0.135 0.000 1.039 718 I CA -0.501 60.728 61.300 -0.118 0.000 1.074 718 I CB 2.030 39.976 38.000 -0.090 0.000 1.228 718 I HN 0.278 nan 8.210 nan 0.000 0.436 719 L N 6.018 127.175 121.223 -0.111 0.000 2.555 719 L HA 0.459 4.799 4.340 0.000 0.000 0.264 719 L C -0.057 176.772 176.870 -0.068 0.000 0.972 719 L CA 0.364 55.139 54.840 -0.108 0.000 0.876 719 L CB 1.744 43.762 42.059 -0.068 0.000 1.216 719 L HN 0.564 nan 8.230 nan 0.000 0.415 720 T N 1.130 115.627 114.554 -0.096 0.000 3.028 720 T HA 0.174 4.524 4.350 0.000 0.000 0.250 720 T C 0.210 174.883 174.700 -0.045 0.000 0.979 720 T CA -0.186 61.882 62.100 -0.053 0.000 1.004 720 T CB 0.205 69.040 68.868 -0.056 0.000 1.120 720 T HN 0.376 nan 8.240 nan 0.000 0.482 721 K N 3.453 123.777 120.400 -0.127 0.000 2.511 721 K HA 0.095 4.415 4.320 0.000 0.000 0.277 721 K C 0.330 176.987 176.600 0.094 0.000 1.025 721 K CA -0.088 56.145 56.287 -0.089 0.000 1.112 721 K CB 0.277 32.543 32.500 -0.389 0.000 0.859 721 K HN 0.270 nan 8.250 nan 0.000 0.485 722 V N 0.493 120.473 119.914 0.110 0.000 2.655 722 V HA 0.364 4.484 4.120 0.000 0.000 0.300 722 V C 1.185 177.398 176.094 0.197 0.000 1.044 722 V CA 0.838 63.217 62.300 0.132 0.000 1.095 722 V CB 0.478 32.356 31.823 0.091 0.000 0.952 722 V HN 1.071 nan 8.190 nan 0.000 0.485 723 G N 3.388 112.297 108.800 0.182 0.000 2.308 723 G HA2 -0.256 3.705 3.960 0.000 0.000 0.221 723 G HA3 -0.256 3.705 3.960 0.000 0.000 0.221 723 G C -0.041 174.977 174.900 0.197 0.000 1.032 723 G CA 0.232 45.429 45.100 0.161 0.000 0.623 723 G HN 0.976 nan 8.290 nan 0.000 0.506 724 Y N 1.079 121.428 120.300 0.083 0.000 2.336 724 Y HA 0.536 5.086 4.550 0.000 0.000 0.331 724 Y C 0.814 176.788 175.900 0.123 0.000 1.211 724 Y CA 0.644 58.761 58.100 0.027 0.000 1.346 724 Y CB 0.576 38.990 38.460 -0.077 0.000 1.271 724 Y HN 0.580 nan 8.280 nan 0.000 0.538 725 Y N -1.437 118.919 120.300 0.094 0.000 2.853 725 Y HA 0.797 5.347 4.550 0.000 0.000 0.326 725 Y C -1.077 174.834 175.900 0.019 0.000 1.384 725 Y CA -1.287 56.843 58.100 0.049 0.000 1.077 725 Y CB 1.121 39.591 38.460 0.017 0.000 1.395 725 Y HN 0.497 nan 8.280 nan 0.000 0.451 726 T N -0.680 113.963 114.554 0.148 0.000 2.883 726 T HA 0.766 5.116 4.350 0.000 0.000 0.301 726 T C -1.434 173.358 174.700 0.152 0.000 1.158 726 T CA -0.733 61.369 62.100 0.004 0.000 1.007 726 T CB 1.973 70.919 68.868 0.130 0.000 1.186 726 T HN 0.788 nan 8.240 nan 0.000 0.499 727 I N 2.755 123.342 120.570 0.029 0.000 2.476 727 I HA 0.350 4.520 4.170 0.000 0.000 0.281 727 I C -2.406 173.800 176.117 0.149 0.000 1.040 727 I CA -2.530 58.833 61.300 0.106 0.000 1.094 727 I CB 2.613 40.671 38.000 0.097 0.000 1.219 727 I HN 0.488 nan 8.210 nan 0.000 0.450 728 P HA 0.056 nan 4.420 nan 0.000 0.272 728 P C -0.000 177.406 177.300 0.177 0.000 1.240 728 P CA -0.152 63.048 63.100 0.166 0.000 0.791 728 P CB 0.704 32.496 31.700 0.152 0.000 0.978 729 S N 1.407 117.195 115.700 0.145 0.000 2.576 729 S HA 0.031 4.502 4.470 0.000 0.000 0.272 729 S C 1.727 176.422 174.600 0.158 0.000 1.352 729 S CA -0.463 57.825 58.200 0.147 0.000 1.021 729 S CB -0.075 63.191 63.200 0.110 0.000 0.887 729 S HN 0.289 nan 8.310 nan 0.000 0.542 730 M N 1.444 121.138 119.600 0.155 0.000 2.065 730 M HA -0.141 4.339 4.480 0.000 0.000 0.259 730 M C 1.780 178.222 176.300 0.237 0.000 1.069 730 M CA 1.792 57.201 55.300 0.181 0.000 1.110 730 M CB -1.811 30.871 32.600 0.137 0.000 1.328 730 M HN 0.755 nan 8.290 nan 0.000 0.405 731 D N 0.587 121.082 120.400 0.158 0.000 2.157 731 D HA -0.221 4.419 4.640 0.000 0.000 0.191 731 D C 1.530 177.886 176.300 0.093 0.000 1.004 731 D CA 1.620 55.684 54.000 0.106 0.000 0.854 731 D CB -0.390 40.454 40.800 0.073 0.000 0.936 731 D HN 0.400 nan 8.370 nan 0.000 0.446 732 D N 0.926 121.387 120.400 0.101 0.000 2.077 732 D HA -0.090 4.550 4.640 0.000 0.000 0.193 732 D C 2.542 178.902 176.300 0.100 0.000 0.989 732 D CA 0.271 54.322 54.000 0.086 0.000 0.831 732 D CB -0.582 40.274 40.800 0.092 0.000 0.979 732 D HN 0.178 nan 8.370 nan 0.000 0.449 733 L N 0.924 122.235 121.223 0.147 0.000 2.085 733 L HA -0.324 4.016 4.340 0.000 0.000 0.218 733 L C 2.558 179.523 176.870 0.158 0.000 1.080 733 L CA 1.527 56.466 54.840 0.166 0.000 0.776 733 L CB -0.513 41.665 42.059 0.198 0.000 0.891 733 L HN 0.016 nan 8.230 nan 0.000 0.437 734 A N 0.123 123.015 122.820 0.120 0.000 1.865 734 A HA -0.261 4.059 4.320 0.000 0.000 0.217 734 A C 2.246 179.787 177.584 -0.071 0.000 1.191 734 A CA 2.128 54.072 52.037 -0.154 0.000 0.623 734 A CB -0.434 18.390 19.000 -0.294 0.000 0.826 734 A HN 0.406 nan 8.150 nan 0.000 0.444 735 K N -0.556 119.829 120.400 -0.024 0.000 2.020 735 K HA -0.196 4.124 4.320 0.000 0.000 0.212 735 K C 1.862 178.460 176.600 -0.003 0.000 1.050 735 K CA 1.708 57.986 56.287 -0.014 0.000 0.929 735 K CB -0.649 31.853 32.500 0.004 0.000 0.714 735 K HN 0.606 nan 8.250 nan 0.000 0.443 736 I N 1.763 122.343 120.570 0.018 0.000 2.423 736 I HA -0.170 4.000 4.170 0.000 0.000 0.254 736 I C 0.897 177.019 176.117 0.008 0.000 1.151 736 I CA 1.132 62.443 61.300 0.019 0.000 1.421 736 I CB -0.694 37.327 38.000 0.035 0.000 1.079 736 I HN 0.144 nan 8.210 nan 0.000 0.431 737 T N 1.433 115.990 114.554 0.006 0.000 2.916 737 T HA 0.107 4.457 4.350 0.000 0.000 0.303 737 T C 0.495 175.186 174.700 -0.015 0.000 1.025 737 T CA -0.141 61.958 62.100 -0.002 0.000 1.142 737 T CB -0.230 68.640 68.868 0.004 0.000 0.947 737 T HN 0.703 nan 8.240 nan 0.000 0.544 738 N N 2.582 121.274 118.700 -0.014 0.000 2.285 738 N HA 0.047 4.787 4.740 0.000 0.000 0.262 738 N C 0.305 175.804 175.510 -0.019 0.000 1.299 738 N CA -0.793 52.248 53.050 -0.015 0.000 0.930 738 N CB 0.488 38.967 38.487 -0.013 0.000 1.157 738 N HN 0.626 nan 8.380 nan 0.000 0.532 739 E N -1.111 119.079 120.200 -0.017 0.000 2.515 739 E HA -0.052 4.298 4.350 0.000 0.000 0.201 739 E C 0.102 176.692 176.600 -0.017 0.000 1.071 739 E CA 0.766 57.155 56.400 -0.017 0.000 0.880 739 E CB 0.052 29.744 29.700 -0.014 0.000 0.828 739 E HN 0.425 nan 8.360 nan 0.000 0.540 740 K N -0.954 119.437 120.400 -0.016 0.000 2.478 740 K HA 0.253 4.573 4.320 0.000 0.000 0.205 740 K C 0.793 177.384 176.600 -0.014 0.000 1.033 740 K CA 0.387 56.665 56.287 -0.014 0.000 1.091 740 K CB 0.611 33.103 32.500 -0.014 0.000 0.844 740 K HN 0.120 nan 8.250 nan 0.000 0.507 741 G N 0.348 109.139 108.800 -0.014 0.000 2.245 741 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 741 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 741 G C -0.180 174.717 174.900 -0.005 0.000 0.985 741 G CA 0.382 45.477 45.100 -0.008 0.000 0.625 741 G HN 0.428 nan 8.290 nan 0.000 0.536 742 E N -0.454 119.738 120.200 -0.013 0.000 2.398 742 E HA 0.429 4.779 4.350 0.000 0.000 0.263 742 E C -0.014 176.574 176.600 -0.019 0.000 1.046 742 E CA 0.518 56.906 56.400 -0.020 0.000 0.908 742 E CB 1.435 31.122 29.700 -0.022 0.000 0.963 742 E HN 0.581 nan 8.360 nan 0.000 0.431 743 C N 4.229 123.508 119.300 -0.036 0.000 3.102 743 C HA 0.396 4.856 4.460 0.000 0.000 0.363 743 C C -1.462 173.478 174.990 -0.083 0.000 1.048 743 C CA -0.541 58.452 59.018 -0.042 0.000 1.330 743 C CB -0.992 26.738 27.740 -0.017 0.000 1.771 743 C HN 0.574 nan 8.230 nan 0.000 0.526 744 I N 5.037 125.567 120.570 -0.067 0.000 2.412 744 I HA 0.730 4.900 4.170 0.000 0.000 0.296 744 I C 0.007 176.088 176.117 -0.060 0.000 0.987 744 I CA -0.186 61.065 61.300 -0.081 0.000 1.180 744 I CB 1.810 39.778 38.000 -0.054 0.000 1.340 744 I HN 0.484 nan 8.210 nan 0.000 0.455 745 V N 5.711 125.579 119.914 -0.076 0.000 2.808 745 V HA 0.719 4.839 4.120 0.000 0.000 0.308 745 V C -0.327 175.780 176.094 0.022 0.000 1.099 745 V CA -0.324 61.969 62.300 -0.011 0.000 0.920 745 V CB 2.320 34.151 31.823 0.014 0.000 1.014 745 V HN 0.863 nan 8.190 nan 0.000 0.425 746 S N 3.980 119.714 115.700 0.056 0.000 2.632 746 S HA 0.465 4.935 4.470 0.000 0.000 0.271 746 S C -0.462 174.212 174.600 0.123 0.000 1.260 746 S CA -0.025 58.216 58.200 0.069 0.000 1.010 746 S CB 1.002 64.239 63.200 0.062 0.000 0.965 746 S HN 1.070 nan 8.310 nan 0.000 0.534 747 D N 0.722 121.185 120.400 0.105 0.000 3.359 747 D HA -0.196 4.444 4.640 0.000 0.000 0.212 747 D C -0.861 175.592 176.300 0.256 0.000 1.160 747 D CA 1.032 55.117 54.000 0.142 0.000 1.008 747 D CB -1.206 39.777 40.800 0.306 0.000 0.809 747 D HN 0.534 nan 8.370 nan 0.000 0.387 748 F N 1.054 121.009 119.950 0.009 0.000 2.507 748 F HA 0.591 5.118 4.527 0.000 0.000 0.327 748 F C -0.157 175.768 175.800 0.208 0.000 1.068 748 F CA -0.291 57.763 58.000 0.091 0.000 0.965 748 F CB 1.986 40.986 39.000 -0.000 0.000 1.192 748 F HN -0.052 nan 8.300 nan 0.000 0.476 749 T N 6.377 120.459 114.554 -0.787 0.000 2.971 749 T HA 0.487 4.837 4.350 0.000 0.000 0.304 749 T C -1.645 172.478 174.700 -0.962 0.000 1.038 749 T CA -0.314 61.442 62.100 -0.573 0.000 1.007 749 T CB 1.402 70.216 68.868 -0.090 0.000 1.055 749 T HN 0.603 nan 8.240 nan 0.000 0.451 750 I N 2.806 122.968 120.570 -0.681 0.000 2.410 750 I HA 0.777 4.948 4.170 0.000 0.000 0.286 750 I C -0.008 175.806 176.117 -0.505 0.000 1.009 750 I CA 0.119 61.111 61.300 -0.512 0.000 1.111 750 I CB 0.724 38.614 38.000 -0.184 0.000 1.262 750 I HN 0.734 nan 8.210 nan 0.000 0.443 751 G N 6.201 114.444 108.800 -0.929 0.000 2.658 751 G HA2 0.586 4.546 3.960 0.000 0.000 0.292 751 G HA3 0.586 4.546 3.960 0.000 0.000 0.292 751 G C -1.544 172.847 174.900 -0.848 0.000 1.320 751 G CA -0.879 43.659 45.100 -0.937 0.000 0.933 751 G HN 0.550 nan 8.290 nan 0.000 0.476 752 R N 1.177 121.435 120.500 -0.404 0.000 2.467 752 R HA 0.205 4.545 4.340 0.000 0.000 0.299 752 R C -0.444 175.886 176.300 0.050 0.000 1.120 752 R CA -0.551 55.310 56.100 -0.398 0.000 0.940 752 R CB 0.654 30.320 30.300 -1.057 0.000 1.161 752 R HN 0.596 nan 8.270 nan 0.000 0.506 753 K N 1.339 121.883 120.400 0.240 0.000 2.476 753 K HA -0.110 4.210 4.320 0.000 0.000 0.273 753 K C 0.947 177.640 176.600 0.156 0.000 1.056 753 K CA 1.633 58.014 56.287 0.157 0.000 1.150 753 K CB 0.127 32.664 32.500 0.061 0.000 0.838 753 K HN 0.964 nan 8.250 nan 0.000 0.486 754 G N 2.252 111.102 108.800 0.082 0.000 2.225 754 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 754 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 754 G C 0.512 175.356 174.900 -0.092 0.000 0.988 754 G CA 0.293 45.388 45.100 -0.008 0.000 0.625 754 G HN 0.677 nan 8.290 nan 0.000 0.527 755 Y N 0.064 120.340 120.300 -0.041 0.000 2.506 755 Y HA 0.481 5.031 4.550 0.000 0.000 0.287 755 Y C 1.885 177.739 175.900 -0.076 0.000 1.147 755 Y CA 1.355 59.424 58.100 -0.052 0.000 1.241 755 Y CB 0.888 39.296 38.460 -0.087 0.000 1.279 755 Y HN 0.815 nan 8.280 nan 0.000 0.527 756 G N -0.658 108.181 108.800 0.064 0.000 2.344 756 G HA2 0.409 4.369 3.960 0.000 0.000 0.282 756 G HA3 0.409 4.369 3.960 0.000 0.000 0.282 756 G C -1.508 173.334 174.900 -0.096 0.000 1.281 756 G CA -0.328 44.748 45.100 -0.040 0.000 0.877 756 G HN 0.429 nan 8.290 nan 0.000 0.494 757 S N -1.501 114.108 115.700 -0.151 0.000 2.586 757 S HA 0.659 5.129 4.470 0.000 0.000 0.277 757 S C -1.369 173.108 174.600 -0.204 0.000 1.131 757 S CA -0.803 57.281 58.200 -0.193 0.000 0.848 757 S CB 1.101 64.213 63.200 -0.146 0.000 1.091 757 S HN 1.089 nan 8.310 nan 0.000 0.453 758 I N 2.367 122.814 120.570 -0.205 0.000 2.474 758 I HA 0.543 4.713 4.170 0.000 0.000 0.294 758 I C -1.283 174.710 176.117 -0.207 0.000 1.005 758 I CA -0.833 60.324 61.300 -0.239 0.000 1.113 758 I CB 1.833 39.696 38.000 -0.229 0.000 1.289 758 I HN 0.814 nan 8.210 nan 0.000 0.436 759 Y N 6.530 126.589 120.300 -0.402 0.000 2.350 759 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 759 Y C -1.723 174.004 175.900 -0.288 0.000 0.961 759 Y CA -1.202 56.745 58.100 -0.255 0.000 1.100 759 Y CB 1.247 39.603 38.460 -0.175 0.000 1.179 759 Y HN 0.319 nan 8.280 nan 0.000 0.454 760 F N 4.924 124.514 119.950 -0.600 0.000 2.402 760 F HA 0.357 4.885 4.527 0.000 0.000 0.355 760 F C 0.229 175.563 175.800 -0.777 0.000 1.123 760 F CA -0.765 56.968 58.000 -0.445 0.000 1.021 760 F CB 1.333 40.299 39.000 -0.057 0.000 1.160 760 F HN 0.482 nan 8.300 nan 0.000 0.451 761 E N 2.314 122.197 120.200 -0.530 0.000 2.313 761 E HA 0.536 4.886 4.350 0.000 0.000 0.272 761 E C 0.494 177.054 176.600 -0.067 0.000 1.038 761 E CA 0.189 56.386 56.400 -0.338 0.000 0.863 761 E CB 1.303 30.966 29.700 -0.062 0.000 1.060 761 E HN 0.897 nan 8.360 nan 0.000 0.402 762 G N 3.580 112.380 108.800 0.000 0.000 2.725 762 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 762 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 762 G C -0.988 173.926 174.900 0.024 0.000 1.357 762 G CA -0.370 44.745 45.100 0.026 0.000 0.866 762 G HN 0.645 nan 8.290 nan 0.000 0.548 763 D N -0.303 120.106 120.400 0.014 0.000 2.455 763 D HA 0.435 5.075 4.640 0.000 0.000 0.241 763 D C 0.541 176.821 176.300 -0.033 0.000 1.138 763 D CA 0.547 54.542 54.000 -0.007 0.000 0.877 763 D CB 1.353 42.147 40.800 -0.011 0.000 1.187 763 D HN 0.640 nan 8.370 nan 0.000 0.451 764 V N 2.337 122.200 119.914 -0.085 0.000 2.841 764 V HA 0.300 4.420 4.120 0.000 0.000 0.310 764 V C -0.180 175.784 176.094 -0.217 0.000 1.090 764 V CA -1.041 61.153 62.300 -0.178 0.000 0.930 764 V CB 2.219 33.875 31.823 -0.278 0.000 1.014 764 V HN 0.409 nan 8.190 nan 0.000 0.425 765 N N 3.216 121.787 118.700 -0.214 0.000 2.817 765 N HA 0.272 5.012 4.740 0.000 0.000 0.234 765 N C 0.343 175.710 175.510 -0.239 0.000 1.066 765 N CA -0.459 52.480 53.050 -0.186 0.000 0.926 765 N CB 0.853 39.271 38.487 -0.115 0.000 1.176 765 N HN 0.487 nan 8.380 nan 0.000 0.506 766 L N 1.172 122.201 121.223 -0.324 0.000 2.549 766 L HA 0.074 4.414 4.340 0.000 0.000 0.229 766 L C 0.568 177.314 176.870 -0.206 0.000 1.158 766 L CA 0.638 55.268 54.840 -0.351 0.000 0.842 766 L CB -1.580 40.192 42.059 -0.477 0.000 0.952 766 L HN 0.395 nan 8.230 nan 0.000 0.452 767 T N 1.779 116.248 114.554 -0.142 0.000 2.718 767 T HA -0.125 4.226 4.350 0.000 0.000 0.265 767 T C 1.083 175.738 174.700 -0.073 0.000 1.014 767 T CA 0.239 62.289 62.100 -0.083 0.000 1.172 767 T CB -0.258 68.572 68.868 -0.062 0.000 1.007 767 T HN 0.322 nan 8.240 nan 0.000 0.500 768 N N 0.619 119.287 118.700 -0.053 0.000 2.681 768 N HA -0.167 4.573 4.740 0.000 0.000 0.250 768 N C -0.260 175.211 175.510 -0.064 0.000 1.133 768 N CA 0.567 53.590 53.050 -0.045 0.000 0.732 768 N CB -1.254 37.215 38.487 -0.030 0.000 1.107 768 N HN 0.640 nan 8.380 nan 0.000 0.559 769 L N 0.758 121.921 121.223 -0.100 0.000 2.367 769 L HA 0.123 4.463 4.340 0.000 0.000 0.275 769 L C 1.072 177.870 176.870 -0.120 0.000 1.129 769 L CA 0.037 54.811 54.840 -0.110 0.000 0.839 769 L CB 0.551 42.513 42.059 -0.162 0.000 1.133 769 L HN 0.146 nan 8.230 nan 0.000 0.453 770 N N 3.461 122.100 118.700 -0.102 0.000 2.767 770 N HA 0.201 4.941 4.740 0.000 0.000 0.238 770 N C 1.086 176.499 175.510 -0.162 0.000 1.083 770 N CA -0.414 52.567 53.050 -0.115 0.000 0.964 770 N CB 0.593 39.032 38.487 -0.081 0.000 1.252 770 N HN 0.635 nan 8.380 nan 0.000 0.512 771 L N 1.625 122.736 121.223 -0.186 0.000 2.079 771 L HA -0.194 4.146 4.340 0.000 0.000 0.210 771 L C 1.555 178.230 176.870 -0.325 0.000 1.081 771 L CA 0.972 55.674 54.840 -0.230 0.000 0.752 771 L CB -0.373 41.590 42.059 -0.160 0.000 0.896 771 L HN 0.533 nan 8.230 nan 0.000 0.433 772 D N 0.370 120.590 120.400 -0.300 0.000 2.127 772 D HA -0.220 4.420 4.640 0.000 0.000 0.190 772 D C 1.829 177.907 176.300 -0.371 0.000 1.000 772 D CA 1.638 55.419 54.000 -0.365 0.000 0.839 772 D CB -0.207 40.452 40.800 -0.234 0.000 0.955 772 D HN 0.285 nan 8.370 nan 0.000 0.446 773 D N -0.379 119.888 120.400 -0.222 0.000 2.097 773 D HA -0.069 4.571 4.640 0.000 0.000 0.197 773 D C 2.342 178.552 176.300 -0.149 0.000 0.984 773 D CA 0.498 54.429 54.000 -0.115 0.000 0.826 773 D CB -0.267 40.504 40.800 -0.048 0.000 0.973 773 D HN 0.295 nan 8.370 nan 0.000 0.460 774 I N 0.380 120.793 120.570 -0.262 0.000 2.133 774 I HA -0.120 4.050 4.170 0.000 0.000 0.238 774 I C 1.304 177.138 176.117 -0.472 0.000 1.074 774 I CA 0.548 61.632 61.300 -0.361 0.000 1.342 774 I CB -0.078 37.614 38.000 -0.514 0.000 1.053 774 I HN -0.117 nan 8.210 nan 0.000 0.404 775 V N 2.416 122.003 119.914 -0.546 0.000 2.394 775 V HA 0.318 4.438 4.120 0.000 0.000 0.282 775 V C -0.828 174.916 176.094 -0.584 0.000 1.031 775 V CA -0.420 61.606 62.300 -0.456 0.000 0.881 775 V CB 0.822 32.489 31.823 -0.259 0.000 0.982 775 V HN 0.204 nan 8.190 nan 0.000 0.451 776 H N 6.968 126.000 119.070 -0.064 0.000 2.727 776 H HA 0.475 5.031 4.556 0.000 0.000 0.330 776 H C -0.832 174.521 175.328 0.042 0.000 0.986 776 H CA -0.461 55.611 56.048 0.040 0.000 1.251 776 H CB 1.901 31.651 29.762 -0.021 0.000 1.493 776 H HN 0.597 nan 8.280 nan 0.000 0.515 777 I N 4.383 125.050 120.570 0.163 0.000 2.371 777 I HA 0.282 4.452 4.170 0.000 0.000 0.282 777 I C 0.078 176.144 176.117 -0.086 0.000 1.031 777 I CA -0.268 61.011 61.300 -0.034 0.000 1.180 777 I CB 0.618 38.498 38.000 -0.199 0.000 1.336 777 I HN 0.295 nan 8.210 nan 0.000 0.467 778 R N 3.194 123.713 120.500 0.030 0.000 2.902 778 R HA 0.559 4.899 4.340 0.000 0.000 0.258 778 R C -0.272 176.205 176.300 0.295 0.000 1.071 778 R CA -1.148 55.013 56.100 0.101 0.000 1.024 778 R CB 0.840 31.197 30.300 0.094 0.000 1.184 778 R HN 0.299 nan 8.270 nan 0.000 0.492 779 R N 1.902 122.671 120.500 0.449 0.000 2.486 779 R HA -0.064 4.276 4.340 0.000 0.000 0.303 779 R C -0.539 175.898 176.300 0.229 0.000 0.958 779 R CA 0.839 57.122 56.100 0.305 0.000 1.077 779 R CB -0.225 30.216 30.300 0.234 0.000 0.921 779 R HN 0.553 nan 8.270 nan 0.000 0.406 780 K N 2.582 123.116 120.400 0.223 0.000 3.077 780 K HA -0.288 4.032 4.320 0.000 0.000 0.264 780 K C -0.715 176.025 176.600 0.234 0.000 1.008 780 K CA 1.459 57.915 56.287 0.283 0.000 0.740 780 K CB -1.291 31.398 32.500 0.315 0.000 1.273 780 K HN 0.837 nan 8.250 nan 0.000 0.477 781 E N -0.138 120.156 120.200 0.158 0.000 3.664 781 E HA 0.195 4.545 4.350 0.000 0.000 0.378 781 E C -1.986 174.667 176.600 0.089 0.000 1.032 781 E CA -0.524 55.952 56.400 0.127 0.000 0.817 781 E CB 1.450 31.233 29.700 0.138 0.000 1.281 781 E HN 0.041 nan 8.360 nan 0.000 0.488 782 V N 4.278 124.237 119.914 0.073 0.000 2.715 782 V HA 0.858 4.978 4.120 0.000 0.000 0.310 782 V C -1.334 174.797 176.094 0.062 0.000 1.054 782 V CA -0.386 61.938 62.300 0.040 0.000 0.928 782 V CB 1.818 33.632 31.823 -0.015 0.000 1.007 782 V HN 0.494 nan 8.190 nan 0.000 0.437 783 V N 6.530 126.453 119.914 0.015 0.000 2.668 783 V HA 0.692 4.812 4.120 0.000 0.000 0.304 783 V C -1.336 174.697 176.094 -0.101 0.000 1.071 783 V CA -0.178 62.128 62.300 0.010 0.000 0.894 783 V CB 2.146 34.004 31.823 0.058 0.000 1.008 783 V HN 0.770 nan 8.190 nan 0.000 0.425 784 V N 7.160 126.914 119.914 -0.267 0.000 2.495 784 V HA 0.611 4.731 4.120 0.000 0.000 0.298 784 V C -0.872 175.185 176.094 -0.061 0.000 1.031 784 V CA -0.690 61.367 62.300 -0.406 0.000 0.871 784 V CB 1.345 32.585 31.823 -0.971 0.000 0.988 784 V HN 1.014 nan 8.190 nan 0.000 0.432 785 Y N 3.573 123.870 120.300 -0.006 0.000 2.758 785 Y HA -0.231 4.319 4.550 0.000 0.000 0.065 785 Y C 1.155 177.091 175.900 0.061 0.000 1.918 785 Y CA -0.158 57.965 58.100 0.039 0.000 1.209 785 Y CB -1.043 37.446 38.460 0.049 0.000 1.864 785 Y HN 0.565 nan 8.280 nan 0.000 0.294 786 L N 1.244 122.575 121.223 0.180 0.000 1.924 786 L HA -0.200 4.140 4.340 0.000 0.000 0.234 786 L C 1.454 178.382 176.870 0.097 0.000 1.090 786 L CA 2.080 56.972 54.840 0.086 0.000 0.816 786 L CB -0.265 41.813 42.059 0.032 0.000 0.901 786 L HN 0.732 nan 8.230 nan 0.000 0.433 787 D N 0.041 120.491 120.400 0.083 0.000 2.163 787 D HA 0.020 4.660 4.640 0.000 0.000 0.248 787 D C -0.762 175.585 176.300 0.077 0.000 1.035 787 D CA -0.574 53.466 54.000 0.068 0.000 0.872 787 D CB 1.396 42.220 40.800 0.039 0.000 1.183 787 D HN 0.287 nan 8.370 nan 0.000 0.445 788 D N 1.616 122.048 120.400 0.054 0.000 2.817 788 D HA -0.106 4.534 4.640 0.000 0.000 0.226 788 D C 0.579 176.879 176.300 -0.001 0.000 1.080 788 D CA -0.030 53.980 54.000 0.015 0.000 1.114 788 D CB -0.907 39.894 40.800 0.001 0.000 1.159 788 D HN 0.575 nan 8.370 nan 0.000 0.449 789 N N 0.514 119.225 118.700 0.018 0.000 2.387 789 N HA -0.084 4.656 4.740 0.000 0.000 0.176 789 N C 0.715 176.222 175.510 -0.004 0.000 1.022 789 N CA 0.225 53.281 53.050 0.009 0.000 0.883 789 N CB 0.279 38.780 38.487 0.024 0.000 1.019 789 N HN 0.181 nan 8.380 nan 0.000 0.435 790 Q N 0.351 120.154 119.800 0.006 0.000 2.110 790 Q HA 0.156 4.496 4.340 0.000 0.000 0.232 790 Q C -0.904 175.002 176.000 -0.156 0.000 0.810 790 Q CA -0.196 55.597 55.803 -0.016 0.000 1.083 790 Q CB 1.279 30.054 28.738 0.063 0.000 1.193 790 Q HN 0.089 nan 8.270 nan 0.000 0.471 791 K N 2.597 122.849 120.400 -0.247 0.000 2.349 791 K HA 0.234 4.555 4.320 0.000 0.000 0.289 791 K C -2.486 173.834 176.600 -0.467 0.000 1.064 791 K CA -1.561 54.347 56.287 -0.632 0.000 0.947 791 K CB 0.594 32.887 32.500 -0.346 0.000 1.007 791 K HN -0.142 nan 8.250 nan 0.000 0.478 792 P HA 0.137 nan 4.420 nan 0.000 0.271 792 P C -2.566 174.618 177.300 -0.193 0.000 1.233 792 P CA -1.062 61.873 63.100 -0.275 0.000 0.789 792 P CB 0.057 31.628 31.700 -0.215 0.000 0.951 793 P HA -0.016 nan 4.420 nan 0.000 0.270 793 P C -0.408 176.849 177.300 -0.073 0.000 1.223 793 P CA -0.066 62.978 63.100 -0.092 0.000 0.785 793 P CB 0.230 31.890 31.700 -0.066 0.000 0.923 794 V N 1.280 121.146 119.914 -0.079 0.000 3.209 794 V HA 0.159 4.279 4.120 0.000 0.000 0.305 794 V C 1.834 177.933 176.094 0.007 0.000 1.127 794 V CA 1.962 64.237 62.300 -0.042 0.000 1.235 794 V CB -0.536 31.224 31.823 -0.105 0.000 0.987 794 V HN 1.044 nan 8.190 nan 0.000 0.499 795 G N 1.978 110.814 108.800 0.061 0.000 2.212 795 G HA2 -0.196 3.764 3.960 0.000 0.000 0.266 795 G HA3 -0.196 3.764 3.960 0.000 0.000 0.266 795 G C 0.113 175.039 174.900 0.044 0.000 0.978 795 G CA 0.285 45.419 45.100 0.057 0.000 0.632 795 G HN 0.636 nan 8.290 nan 0.000 0.537 796 E N 0.370 120.592 120.200 0.035 0.000 2.214 796 E HA 0.546 4.896 4.350 0.000 0.000 0.274 796 E C 1.275 177.902 176.600 0.045 0.000 0.977 796 E CA 0.364 56.771 56.400 0.013 0.000 0.827 796 E CB 0.943 30.627 29.700 -0.027 0.000 1.130 796 E HN 1.152 nan 8.360 nan 0.000 0.394 797 G N 1.874 110.682 108.800 0.013 0.000 2.685 797 G HA2 -0.343 3.617 3.960 0.000 0.000 0.329 797 G HA3 -0.343 3.617 3.960 0.000 0.000 0.329 797 G C 0.491 175.393 174.900 0.003 0.000 1.271 797 G CA 0.665 45.779 45.100 0.024 0.000 1.003 797 G HN 0.438 nan 8.290 nan 0.000 0.549 798 L N 1.816 123.137 121.223 0.163 0.000 2.728 798 L HA 0.350 4.690 4.340 0.000 0.000 0.238 798 L C 1.972 179.220 176.870 0.630 0.000 1.143 798 L CA 0.733 55.633 54.840 0.100 0.000 0.937 798 L CB 0.002 41.995 42.059 -0.109 0.000 1.225 798 L HN 0.652 nan 8.230 nan 0.000 0.507 799 N N 0.547 119.600 118.700 0.589 0.000 2.449 799 N HA -0.039 4.701 4.740 0.000 0.000 0.191 799 N C 1.012 176.776 175.510 0.423 0.000 1.161 799 N CA -0.194 53.190 53.050 0.556 0.000 0.863 799 N CB 0.397 39.021 38.487 0.228 0.000 0.980 799 N HN 0.422 nan 8.380 nan 0.000 0.458 800 R N 0.668 121.413 120.500 0.408 0.000 2.696 800 R HA 0.172 4.512 4.340 0.000 0.000 0.218 800 R C 0.150 176.596 176.300 0.243 0.000 1.202 800 R CA -0.557 55.717 56.100 0.289 0.000 1.043 800 R CB -0.089 30.361 30.300 0.250 0.000 1.292 800 R HN -0.056 nan 8.270 nan 0.000 0.521 801 K N 0.093 120.581 120.400 0.146 0.000 2.144 801 K HA 0.633 4.953 4.320 0.000 0.000 0.270 801 K C -0.924 175.651 176.600 -0.042 0.000 1.005 801 K CA -0.651 55.633 56.287 -0.005 0.000 0.932 801 K CB 1.608 34.106 32.500 -0.003 0.000 1.021 801 K HN 0.663 nan 8.250 nan 0.000 0.462 802 A N 1.256 123.923 122.820 -0.255 0.000 2.599 802 A HA 0.300 4.620 4.320 0.000 0.000 0.290 802 A C -1.620 175.765 177.584 -0.332 0.000 1.101 802 A CA -0.826 50.952 52.037 -0.433 0.000 0.674 802 A CB 1.579 20.042 19.000 -0.895 0.000 1.277 802 A HN 0.853 nan 8.150 nan 0.000 0.419 803 E N 1.153 121.174 120.200 -0.298 0.000 2.173 803 E HA 0.479 4.829 4.350 0.000 0.000 0.249 803 E C -1.056 175.346 176.600 -0.329 0.000 0.923 803 E CA -0.346 55.922 56.400 -0.219 0.000 0.754 803 E CB 0.806 30.476 29.700 -0.049 0.000 1.177 803 E HN 0.462 nan 8.360 nan 0.000 0.430 804 V N 3.485 123.094 119.914 -0.509 0.000 2.673 804 V HA 0.055 4.175 4.120 0.000 0.000 0.303 804 V C 0.252 175.884 176.094 -0.769 0.000 1.046 804 V CA 0.611 62.490 62.300 -0.701 0.000 1.126 804 V CB 1.314 32.417 31.823 -1.200 0.000 0.934 804 V HN 0.643 nan 8.190 nan 0.000 0.487 805 T N 6.736 120.978 114.554 -0.519 0.000 2.965 805 T HA 0.497 4.847 4.350 0.000 0.000 0.306 805 T C -0.550 173.978 174.700 -0.287 0.000 0.991 805 T CA -0.346 61.528 62.100 -0.377 0.000 1.001 805 T CB 0.631 69.355 68.868 -0.240 0.000 0.984 805 T HN 0.367 nan 8.240 nan 0.000 0.446 806 L N 4.014 125.087 121.223 -0.250 0.000 2.277 806 L HA 0.447 4.787 4.340 0.000 0.000 0.284 806 L C 0.081 176.941 176.870 -0.018 0.000 1.028 806 L CA -0.952 53.828 54.840 -0.100 0.000 0.835 806 L CB 0.823 42.846 42.059 -0.060 0.000 1.215 806 L HN 0.553 nan 8.230 nan 0.000 0.425 807 D N 2.029 122.398 120.400 -0.052 0.000 2.447 807 D HA 0.171 4.811 4.640 0.000 0.000 0.265 807 D C 1.203 177.411 176.300 -0.154 0.000 1.250 807 D CA 0.360 54.290 54.000 -0.117 0.000 1.046 807 D CB 0.862 41.600 40.800 -0.103 0.000 1.095 807 D HN 0.697 nan 8.370 nan 0.000 0.555 808 G N -0.847 107.759 108.800 -0.323 0.000 2.269 808 G HA2 -0.246 3.714 3.960 0.000 0.000 0.277 808 G HA3 -0.246 3.714 3.960 0.000 0.000 0.277 808 G C 0.162 174.906 174.900 -0.260 0.000 1.008 808 G CA 0.364 45.271 45.100 -0.322 0.000 0.774 808 G HN 0.327 nan 8.290 nan 0.000 0.511 809 V N 1.029 120.727 119.914 -0.359 0.000 2.406 809 V HA 0.669 4.789 4.120 0.000 0.000 0.272 809 V C 0.202 176.298 176.094 0.003 0.000 1.043 809 V CA -0.353 61.962 62.300 0.025 0.000 0.915 809 V CB 0.566 32.556 31.823 0.278 0.000 0.988 809 V HN 0.332 nan 8.190 nan 0.000 0.466 810 W N 5.037 126.553 121.300 0.360 0.000 3.137 810 W HA 0.446 5.106 4.660 0.000 0.000 0.324 810 W C -2.765 173.705 176.519 -0.082 0.000 1.253 810 W CA -1.297 56.150 57.345 0.170 0.000 1.183 810 W CB 2.336 31.842 29.460 0.076 0.000 1.424 810 W HN 0.280 nan 8.180 nan 0.000 0.566 811 P HA 0.387 nan 4.420 nan 0.000 0.285 811 P C -0.623 176.612 177.300 -0.109 0.000 1.280 811 P CA -0.119 62.819 63.100 -0.270 0.000 0.862 811 P CB 2.442 33.745 31.700 -0.662 0.000 1.153 812 T N -2.491 112.028 114.554 -0.058 0.000 2.848 812 T HA 0.480 4.830 4.350 0.000 0.000 0.285 812 T C -0.537 174.134 174.700 -0.047 0.000 0.995 812 T CA -0.808 61.267 62.100 -0.043 0.000 0.970 812 T CB 0.571 69.437 68.868 -0.004 0.000 0.976 812 T HN 0.409 nan 8.240 nan 0.000 0.441 813 D N 1.895 122.263 120.400 -0.053 0.000 2.345 813 D HA 0.401 5.041 4.640 0.000 0.000 0.247 813 D C 1.474 177.757 176.300 -0.028 0.000 1.108 813 D CA -0.375 53.599 54.000 -0.043 0.000 0.894 813 D CB 0.964 41.737 40.800 -0.046 0.000 1.203 813 D HN 0.704 nan 8.370 nan 0.000 0.430 814 K N 1.822 122.209 120.400 -0.021 0.000 2.044 814 K HA -0.196 4.124 4.320 0.000 0.000 0.210 814 K C 1.974 178.566 176.600 -0.014 0.000 1.049 814 K CA 2.309 58.589 56.287 -0.013 0.000 0.927 814 K CB -1.524 30.969 32.500 -0.010 0.000 0.713 814 K HN 0.672 nan 8.250 nan 0.000 0.443 815 T N -0.536 114.007 114.554 -0.017 0.000 2.508 815 T HA -0.179 4.171 4.350 0.000 0.000 0.249 815 T C 2.167 176.855 174.700 -0.019 0.000 1.173 815 T CA 2.814 64.904 62.100 -0.017 0.000 1.275 815 T CB -0.729 68.127 68.868 -0.019 0.000 0.883 815 T HN 0.595 nan 8.240 nan 0.000 0.394 816 S N 0.371 116.056 115.700 -0.025 0.000 2.387 816 S HA -0.132 4.338 4.470 0.000 0.000 0.230 816 S C 0.988 175.572 174.600 -0.027 0.000 1.035 816 S CA 1.503 59.687 58.200 -0.028 0.000 1.014 816 S CB -0.696 62.482 63.200 -0.037 0.000 0.836 816 S HN 0.595 nan 8.310 nan 0.000 0.466 817 R N -0.728 119.757 120.500 -0.026 0.000 3.416 817 R HA -0.171 4.169 4.340 0.000 0.000 0.263 817 R C 0.054 176.338 176.300 -0.026 0.000 1.053 817 R CA 0.820 56.908 56.100 -0.019 0.000 0.705 817 R CB -2.931 27.363 30.300 -0.010 0.000 1.124 817 R HN 0.485 nan 8.270 nan 0.000 0.444 818 C N 0.863 120.138 119.300 -0.043 0.000 2.859 818 C HA 0.391 4.851 4.460 0.000 0.000 0.256 818 C C 1.058 175.996 174.990 -0.087 0.000 1.660 818 C CA -0.208 58.776 59.018 -0.058 0.000 1.755 818 C CB -1.071 26.633 27.740 -0.060 0.000 3.127 818 C HN 0.563 nan 8.230 nan 0.000 0.494 819 L N 0.122 121.300 121.223 -0.074 0.000 0.649 819 L HA -0.216 4.124 4.340 0.000 0.000 0.356 819 L C -0.763 176.019 176.870 -0.146 0.000 1.024 819 L CA 0.681 55.460 54.840 -0.102 0.000 1.223 819 L CB -0.315 41.644 42.059 -0.166 0.000 0.103 819 L HN 0.243 nan 8.230 nan 0.000 0.101 820 I N 0.286 120.740 120.570 -0.192 0.000 2.611 820 I HA 0.195 4.365 4.170 0.000 0.000 0.287 820 I C 0.027 175.999 176.117 -0.243 0.000 1.184 820 I CA -0.410 60.782 61.300 -0.180 0.000 1.054 820 I CB 1.717 39.635 38.000 -0.137 0.000 1.257 820 I HN 0.525 nan 8.210 nan 0.000 0.435 821 K N 1.919 122.159 120.400 -0.266 0.000 2.450 821 K HA 0.169 4.489 4.320 0.000 0.000 0.206 821 K C 0.754 177.347 176.600 -0.012 0.000 1.148 821 K CA 0.010 56.147 56.287 -0.249 0.000 1.014 821 K CB 1.099 33.304 32.500 -0.492 0.000 0.966 821 K HN 0.487 nan 8.250 nan 0.000 0.566 822 S N 3.677 119.357 115.700 -0.033 0.000 2.670 822 S HA 0.021 4.491 4.470 0.000 0.000 0.308 822 S C -1.394 173.247 174.600 0.068 0.000 1.232 822 S CA -1.185 57.020 58.200 0.009 0.000 1.126 822 S CB 0.498 63.692 63.200 -0.010 0.000 0.897 822 S HN 0.062 nan 8.310 nan 0.000 0.508 823 P HA -0.145 nan 4.420 nan 0.000 0.219 823 P C 0.773 178.132 177.300 0.099 0.000 1.146 823 P CA 1.143 64.323 63.100 0.135 0.000 0.808 823 P CB 0.108 31.877 31.700 0.116 0.000 0.779 824 D N -0.222 120.214 120.400 0.060 0.000 2.084 824 D HA -0.118 4.522 4.640 0.000 0.000 0.196 824 D C 2.221 178.542 176.300 0.034 0.000 0.985 824 D CA 0.896 54.920 54.000 0.041 0.000 0.826 824 D CB -0.168 40.646 40.800 0.023 0.000 0.978 824 D HN 0.060 nan 8.370 nan 0.000 0.456 825 R N 0.593 121.106 120.500 0.023 0.000 2.083 825 R HA -0.112 4.228 4.340 0.000 0.000 0.237 825 R C 2.350 178.657 176.300 0.012 0.000 1.137 825 R CA 0.511 56.614 56.100 0.004 0.000 0.951 825 R CB -0.750 29.540 30.300 -0.017 0.000 0.851 825 R HN 0.219 nan 8.270 nan 0.000 0.434 826 L N 0.249 121.501 121.223 0.049 0.000 1.976 826 L HA -0.129 4.211 4.340 0.000 0.000 0.209 826 L C 2.576 179.492 176.870 0.077 0.000 1.071 826 L CA 2.068 56.955 54.840 0.078 0.000 0.746 826 L CB -1.747 40.441 42.059 0.214 0.000 0.890 826 L HN 0.146 nan 8.230 nan 0.000 0.432 827 A N -0.100 122.774 122.820 0.089 0.000 1.927 827 A HA -0.265 4.055 4.320 0.000 0.000 0.220 827 A C 1.954 179.558 177.584 0.034 0.000 1.185 827 A CA 2.210 54.287 52.037 0.067 0.000 0.639 827 A CB -0.705 18.335 19.000 0.068 0.000 0.820 827 A HN 0.466 nan 8.150 nan 0.000 0.451 828 D N 0.249 120.663 120.400 0.024 0.000 2.084 828 D HA -0.151 4.489 4.640 0.000 0.000 0.194 828 D C 1.841 178.141 176.300 0.000 0.000 0.990 828 D CA 1.716 55.721 54.000 0.009 0.000 0.826 828 D CB -0.585 40.217 40.800 0.003 0.000 0.971 828 D HN 0.731 nan 8.370 nan 0.000 0.453 829 I N -1.837 118.731 120.570 -0.003 0.000 3.176 829 I HA 0.008 4.178 4.170 0.000 0.000 0.275 829 I C -0.021 176.093 176.117 -0.005 0.000 1.298 829 I CA 0.164 61.457 61.300 -0.012 0.000 1.445 829 I CB -0.700 37.282 38.000 -0.029 0.000 1.075 829 I HN -0.145 nan 8.210 nan 0.000 0.482 830 N N 1.096 119.797 118.700 0.002 0.000 2.696 830 N HA -0.316 4.424 4.740 0.000 0.000 0.256 830 N C 0.391 175.882 175.510 -0.032 0.000 1.031 830 N CA 0.552 53.590 53.050 -0.020 0.000 0.730 830 N CB -1.438 37.023 38.487 -0.043 0.000 0.894 830 N HN 0.604 nan 8.380 nan 0.000 0.544 831 Y N 0.724 120.905 120.300 -0.199 0.000 2.145 831 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 831 Y C 1.798 177.411 175.900 -0.479 0.000 1.145 831 Y CA 2.409 60.317 58.100 -0.321 0.000 1.148 831 Y CB -0.229 38.029 38.460 -0.336 0.000 0.981 831 Y HN 0.512 nan 8.280 nan 0.000 0.507 832 E N -0.543 119.389 120.200 -0.446 0.000 2.068 832 E HA -0.295 4.055 4.350 0.000 0.000 0.207 832 E C 2.441 178.664 176.600 -0.628 0.000 1.032 832 E CA 1.283 57.342 56.400 -0.569 0.000 0.839 832 E CB -0.912 28.661 29.700 -0.211 0.000 0.758 832 E HN 0.593 nan 8.360 nan 0.000 0.457 833 G N 1.594 110.160 108.800 -0.390 0.000 2.649 833 G HA2 -0.414 3.546 3.960 0.000 0.000 0.220 833 G HA3 -0.414 3.546 3.960 0.000 0.000 0.220 833 G C 1.564 176.222 174.900 -0.403 0.000 1.189 833 G CA 1.507 46.402 45.100 -0.343 0.000 0.777 833 G HN 0.203 nan 8.290 nan 0.000 0.602 834 R N -0.540 119.739 120.500 -0.369 0.000 2.083 834 R HA -0.039 4.302 4.340 0.000 0.000 0.237 834 R C 2.605 178.578 176.300 -0.546 0.000 1.137 834 R CA 1.361 57.244 56.100 -0.361 0.000 0.951 834 R CB -0.496 29.652 30.300 -0.254 0.000 0.851 834 R HN 0.319 nan 8.270 nan 0.000 0.434 835 L N 1.476 122.182 121.223 -0.861 0.000 1.944 835 L HA -0.249 4.091 4.340 0.000 0.000 0.218 835 L C 2.439 178.843 176.870 -0.776 0.000 1.075 835 L CA 2.386 56.527 54.840 -1.164 0.000 0.767 835 L CB -0.938 40.199 42.059 -1.535 0.000 0.890 835 L HN 0.356 nan 8.230 nan 0.000 0.434 836 E N -1.045 118.563 120.200 -0.987 0.000 2.171 836 E HA -0.290 4.061 4.350 0.000 0.000 0.197 836 E C 2.027 178.412 176.600 -0.357 0.000 0.997 836 E CA 1.205 57.068 56.400 -0.896 0.000 0.810 836 E CB -0.072 28.762 29.700 -1.444 0.000 0.738 836 E HN 0.519 nan 8.360 nan 0.000 0.467 837 A N 0.533 123.140 122.820 -0.356 0.000 1.841 837 A HA -0.188 4.133 4.320 0.000 0.000 0.216 837 A C 2.423 179.922 177.584 -0.143 0.000 1.199 837 A CA 1.840 53.751 52.037 -0.210 0.000 0.621 837 A CB -1.055 17.823 19.000 -0.203 0.000 0.835 837 A HN 0.213 nan 8.150 nan 0.000 0.445 838 V N 0.306 120.125 119.914 -0.159 0.000 2.220 838 V HA -0.335 3.785 4.120 0.000 0.000 0.250 838 V C 2.775 178.855 176.094 -0.022 0.000 1.056 838 V CA 2.662 64.921 62.300 -0.069 0.000 1.016 838 V CB -1.263 30.531 31.823 -0.048 0.000 0.639 838 V HN 0.616 nan 8.190 nan 0.000 0.446 839 S N -0.692 115.038 115.700 0.050 0.000 2.399 839 S HA -0.373 4.097 4.470 0.000 0.000 0.235 839 S C 2.040 176.600 174.600 -0.066 0.000 1.063 839 S CA 2.371 60.545 58.200 -0.042 0.000 1.070 839 S CB -0.555 62.745 63.200 0.168 0.000 0.904 839 S HN 0.578 nan 8.310 nan 0.000 0.456 840 R N 1.259 121.743 120.500 -0.026 0.000 2.073 840 R HA -0.070 4.271 4.340 0.000 0.000 0.234 840 R C 2.223 178.499 176.300 -0.040 0.000 1.134 840 R CA 1.522 57.607 56.100 -0.025 0.000 0.952 840 R CB -0.143 30.140 30.300 -0.028 0.000 0.850 840 R HN 0.322 nan 8.270 nan 0.000 0.433 841 K N 0.182 120.555 120.400 -0.044 0.000 2.063 841 K HA -0.189 4.131 4.320 0.000 0.000 0.208 841 K C 2.081 178.658 176.600 -0.038 0.000 1.048 841 K CA 1.827 58.092 56.287 -0.036 0.000 0.928 841 K CB -0.086 32.395 32.500 -0.032 0.000 0.713 841 K HN 0.373 nan 8.250 nan 0.000 0.442 842 Q N -0.381 119.384 119.800 -0.059 0.000 2.541 842 Q HA -0.025 4.315 4.340 0.000 0.000 0.215 842 Q C 0.649 176.597 176.000 -0.087 0.000 0.977 842 Q CA 0.619 56.378 55.803 -0.074 0.000 0.934 842 Q CB 0.252 28.911 28.738 -0.131 0.000 0.988 842 Q HN 0.573 nan 8.270 nan 0.000 0.521 843 G N 0.226 108.980 108.800 -0.076 0.000 2.160 843 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 843 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 843 G C -0.029 174.809 174.900 -0.104 0.000 1.022 843 G CA 0.106 45.162 45.100 -0.074 0.000 0.741 843 G HN 0.515 nan 8.290 nan 0.000 0.508 844 A N -0.877 121.872 122.820 -0.118 0.000 2.322 844 A HA 0.864 5.184 4.320 0.000 0.000 0.327 844 A C 0.209 177.788 177.584 -0.009 0.000 1.134 844 A CA -0.342 51.633 52.037 -0.103 0.000 0.831 844 A CB 1.179 20.018 19.000 -0.269 0.000 1.288 844 A HN 0.425 nan 8.150 nan 0.000 0.472 845 Q N 1.155 120.988 119.800 0.055 0.000 2.431 845 Q HA 0.297 4.637 4.340 0.000 0.000 0.249 845 Q C -1.309 174.798 176.000 0.178 0.000 1.025 845 Q CA -0.553 55.308 55.803 0.096 0.000 0.835 845 Q CB 0.526 29.296 28.738 0.054 0.000 1.207 845 Q HN 0.631 nan 8.270 nan 0.000 0.490 846 F N 4.078 124.089 119.950 0.102 0.000 2.623 846 F HA -0.134 4.394 4.527 0.000 0.000 0.386 846 F C 0.533 176.427 175.800 0.157 0.000 1.068 846 F CA 1.070 59.182 58.000 0.186 0.000 1.265 846 F CB 0.637 39.715 39.000 0.130 0.000 1.026 846 F HN 0.473 nan 8.300 nan 0.000 0.568 847 K N 4.012 124.014 120.400 -0.663 0.000 2.273 847 K HA 0.124 4.445 4.320 0.000 0.000 0.206 847 K C 0.085 176.179 176.600 -0.843 0.000 1.072 847 K CA 1.090 57.059 56.287 -0.530 0.000 0.953 847 K CB 0.129 32.476 32.500 -0.256 0.000 1.043 847 K HN 0.904 nan 8.250 nan 0.000 0.477 848 E N -1.960 117.615 120.200 -1.041 0.000 2.281 848 E HA 0.218 4.568 4.350 0.000 0.000 0.255 848 E C -1.637 174.993 176.600 0.050 0.000 1.229 848 E CA -0.913 55.181 56.400 -0.511 0.000 0.908 848 E CB 1.236 30.839 29.700 -0.162 0.000 1.670 848 E HN -0.096 nan 8.360 nan 0.000 0.480 849 Y N 0.629 121.004 120.300 0.124 0.000 2.274 849 Y HA 0.401 4.951 4.550 0.000 0.000 0.323 849 Y C -1.658 174.298 175.900 0.094 0.000 1.171 849 Y CA -0.539 57.665 58.100 0.172 0.000 1.163 849 Y CB 1.419 40.015 38.460 0.227 0.000 1.183 849 Y HN 0.508 nan 8.280 nan 0.000 0.424 850 R N 7.657 127.851 120.500 -0.510 0.000 2.230 850 R HA 0.264 4.604 4.340 0.000 0.000 0.337 850 R C -2.268 173.620 176.300 -0.686 0.000 1.063 850 R CA -1.699 54.151 56.100 -0.417 0.000 0.935 850 R CB 1.011 31.172 30.300 -0.231 0.000 1.121 850 R HN 0.439 nan 8.270 nan 0.000 0.486 851 P HA -0.149 nan 4.420 nan 0.000 0.220 851 P C 0.401 177.799 177.300 0.163 0.000 1.148 851 P CA 1.053 64.078 63.100 -0.124 0.000 0.803 851 P CB 0.396 32.237 31.700 0.235 0.000 0.782 852 E N -0.748 119.493 120.200 0.069 0.000 2.085 852 E HA -0.139 4.211 4.350 0.000 0.000 0.194 852 E C 1.432 178.183 176.600 0.251 0.000 0.994 852 E CA 1.971 58.459 56.400 0.146 0.000 0.801 852 E CB -1.017 28.717 29.700 0.057 0.000 0.743 852 E HN 0.335 nan 8.360 nan 0.000 0.453 853 T N -3.360 111.225 114.554 0.052 0.000 3.266 853 T HA 0.404 4.755 4.350 0.000 0.000 0.278 853 T C 1.147 175.538 174.700 -0.515 0.000 1.010 853 T CA -0.027 62.060 62.100 -0.021 0.000 0.909 853 T CB 0.317 69.144 68.868 -0.070 0.000 1.122 853 T HN 0.245 nan 8.240 nan 0.000 0.536 854 G N 1.484 109.738 108.800 -0.910 0.000 2.402 854 G HA2 -0.263 3.697 3.960 0.000 0.000 0.300 854 G HA3 -0.263 3.697 3.960 0.000 0.000 0.300 854 G C 0.093 174.602 174.900 -0.651 0.000 0.987 854 G CA 0.366 44.592 45.100 -1.458 0.000 0.881 854 G HN 0.689 nan 8.290 nan 0.000 0.512 855 S N -0.456 114.939 115.700 -0.508 0.000 2.465 855 S HA 0.401 4.871 4.470 0.000 0.000 0.279 855 S C -0.258 174.348 174.600 0.010 0.000 1.201 855 S CA -0.395 57.674 58.200 -0.218 0.000 1.053 855 S CB 0.869 63.948 63.200 -0.201 0.000 0.953 855 S HN 0.563 nan 8.310 nan 0.000 0.488 856 W N 6.881 128.182 121.300 0.002 0.000 2.363 856 W HA 0.523 5.183 4.660 0.000 0.000 0.314 856 W C -0.833 175.731 176.519 0.074 0.000 0.994 856 W CA -1.720 55.750 57.345 0.209 0.000 1.449 856 W CB 0.028 29.652 29.460 0.273 0.000 1.248 856 W HN 0.409 nan 8.180 nan 0.000 0.409 857 V N 5.997 126.030 119.914 0.198 0.000 2.481 857 V HA 0.854 4.975 4.120 0.000 0.000 0.286 857 V C -0.900 175.159 176.094 -0.059 0.000 1.042 857 V CA -0.545 61.675 62.300 -0.133 0.000 0.928 857 V CB 0.854 32.579 31.823 -0.162 0.000 0.986 857 V HN 0.521 nan 8.190 nan 0.000 0.462 858 F N 1.196 121.017 119.950 -0.214 0.000 2.678 858 F HA 0.783 5.310 4.527 0.000 0.000 0.308 858 F C -0.906 174.790 175.800 -0.172 0.000 1.118 858 F CA -1.459 56.444 58.000 -0.161 0.000 0.959 858 F CB 1.513 40.469 39.000 -0.072 0.000 1.305 858 F HN 0.507 nan 8.300 nan 0.000 0.443 859 K N 2.189 122.693 120.400 0.173 0.000 2.138 859 K HA 0.745 5.066 4.320 0.000 0.000 0.263 859 K C -0.929 175.709 176.600 0.062 0.000 0.965 859 K CA -1.122 55.184 56.287 0.033 0.000 0.868 859 K CB 2.484 34.974 32.500 -0.017 0.000 1.083 859 K HN 0.703 nan 8.250 nan 0.000 0.443 860 V N -1.183 118.667 119.914 -0.108 0.000 2.864 860 V HA 0.319 4.439 4.120 0.000 0.000 0.314 860 V C 0.960 176.883 176.094 -0.285 0.000 1.073 860 V CA -0.578 61.578 62.300 -0.241 0.000 0.956 860 V CB 1.725 33.254 31.823 -0.490 0.000 1.023 860 V HN 0.905 nan 8.190 nan 0.000 0.435 861 S N 1.089 116.609 115.700 -0.300 0.000 2.362 861 S HA 0.058 4.529 4.470 0.000 0.000 0.221 861 S C 0.753 175.271 174.600 -0.138 0.000 1.032 861 S CA 0.976 59.068 58.200 -0.179 0.000 0.973 861 S CB -0.668 62.461 63.200 -0.119 0.000 0.849 861 S HN 1.260 nan 8.310 nan 0.000 0.465 862 H N -2.001 116.964 119.070 -0.175 0.000 3.110 862 H HA 0.655 5.211 4.556 0.000 0.000 0.277 862 H C -1.579 173.584 175.328 -0.276 0.000 1.571 862 H CA -1.034 54.939 56.048 -0.125 0.000 1.206 862 H CB 0.196 29.962 29.762 0.007 0.000 1.852 862 H HN 0.235 nan 8.280 nan 0.000 0.629 863 F N 0.000 120.189 119.950 0.398 0.000 2.286 863 F HA 0.000 4.527 4.527 0.000 0.000 0.279 863 F CA 0.000 58.183 58.000 0.305 0.000 1.383 863 F CB 0.000 39.175 39.000 0.292 0.000 1.145 863 F HN 0.000 nan 8.300 nan 0.000 0.574