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 3b95_1_A DATA FIRST_RESID -1 DATA SEQUENCE HMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXNFKME HQNKRSPLHA DATA SEQUENCE AAEAGHVDIC HMLVQAGANI DTCSEDQRTP LMEAAENNHL EAVKYLIKAG DATA SEQUENCE ALVDPKDAEG STCLHLAAKK GHYEVVQYLL SNGQMDVNCQ DDGGWTPMIW DATA SEQUENCE ATEYKHVDLV KLLLSKGSDI NIRDNEENIC LHWAAFSGCV DIAEILLAAK DATA SEQUENCE CDLHAVNIHG DSPLHIAARE NRYDCVVLFL SRDSDVTLKN KEGETPLQCA DATA SEQUENCE SLNSQVWSAL QMSKALQDS 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.311 175.328 -0.028 0.000 0.993 -1 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 -1 H CB 0.000 29.726 29.762 -0.060 0.000 1.292 735 F N 1.078 121.059 119.950 0.052 0.000 2.518 735 F HA 0.103 4.630 4.527 0.000 0.000 0.359 735 F C 1.473 177.292 175.800 0.031 0.000 1.118 735 F CA -0.161 57.861 58.000 0.036 0.000 1.287 735 F CB 0.879 39.898 39.000 0.032 0.000 1.132 735 F HN -0.035 nan 8.300 nan 0.000 0.587 736 K N 4.893 125.401 120.400 0.180 0.000 2.276 736 K HA 0.336 4.657 4.320 0.001 0.000 0.285 736 K C -0.269 176.381 176.600 0.084 0.000 1.062 736 K CA -0.082 56.264 56.287 0.100 0.000 0.918 736 K CB 1.022 33.552 32.500 0.050 0.000 1.055 736 K HN 0.499 nan 8.250 nan 0.000 0.477 737 M N 2.356 122.008 119.600 0.087 0.000 2.535 737 M HA 0.280 4.760 4.480 0.001 0.000 0.314 737 M C 1.112 177.441 176.300 0.049 0.000 1.153 737 M CA -0.539 54.804 55.300 0.073 0.000 0.924 737 M CB 1.821 34.479 32.600 0.097 0.000 1.710 737 M HN 0.505 nan 8.290 nan 0.000 0.451 738 E N 1.199 121.421 120.200 0.036 0.000 2.004 738 E HA -0.060 4.290 4.350 0.001 0.000 0.192 738 E C 0.532 177.152 176.600 0.033 0.000 0.987 738 E CA 1.277 57.693 56.400 0.028 0.000 0.822 738 E CB 0.133 29.845 29.700 0.019 0.000 0.779 738 E HN 0.796 nan 8.360 nan 0.000 0.458 739 H N 0.950 120.040 119.070 0.033 0.000 2.530 739 H HA 0.345 4.902 4.556 0.001 0.000 0.246 739 H C -0.661 174.691 175.328 0.040 0.000 1.346 739 H CA -0.481 55.588 56.048 0.034 0.000 1.424 739 H CB 0.006 29.783 29.762 0.026 0.000 1.445 739 H HN 0.092 nan 8.280 nan 0.000 0.511 740 Q N 1.179 121.010 119.800 0.052 0.000 2.332 740 Q HA 0.350 4.691 4.340 0.001 0.000 0.263 740 Q C 0.444 176.471 176.000 0.045 0.000 0.979 740 Q CA 0.613 56.450 55.803 0.057 0.000 0.885 740 Q CB 0.266 29.048 28.738 0.075 0.000 1.218 740 Q HN 0.858 nan 8.270 nan 0.000 0.405 741 N N 4.214 122.932 118.700 0.030 0.000 2.599 741 N HA 0.181 4.921 4.740 0.001 0.000 0.309 741 N C -1.278 174.225 175.510 -0.011 0.000 1.743 741 N CA -0.434 52.622 53.050 0.011 0.000 0.918 741 N CB 0.714 39.205 38.487 0.007 0.000 1.339 741 N HN 0.343 nan 8.380 nan 0.000 0.493 742 K N 0.512 120.906 120.400 -0.012 0.000 2.482 742 K HA 0.397 4.718 4.320 0.001 0.000 0.251 742 K C -0.621 175.928 176.600 -0.084 0.000 0.936 742 K CA -0.682 55.579 56.287 -0.042 0.000 0.791 742 K CB 2.389 34.879 32.500 -0.017 0.000 1.213 742 K HN 0.447 nan 8.250 nan 0.000 0.428 743 R N 1.417 121.810 120.500 -0.178 0.000 2.583 743 R HA 0.012 4.352 4.340 0.001 0.000 0.274 743 R C 0.223 176.493 176.300 -0.050 0.000 0.998 743 R CA 0.628 56.538 56.100 -0.317 0.000 1.081 743 R CB 0.379 30.522 30.300 -0.261 0.000 0.940 743 R HN 0.815 nan 8.270 nan 0.000 0.413 744 S N 3.558 119.396 115.700 0.230 0.000 2.704 744 S HA 0.429 4.900 4.470 0.001 0.000 0.305 744 S C -2.069 172.640 174.600 0.181 0.000 1.107 744 S CA -1.438 56.894 58.200 0.220 0.000 0.993 744 S CB 2.093 65.441 63.200 0.247 0.000 1.110 744 S HN 0.418 nan 8.310 nan 0.000 0.534 745 P HA -0.016 nan 4.420 nan 0.000 0.218 745 P C 1.624 178.959 177.300 0.058 0.000 1.149 745 P CA 0.539 63.670 63.100 0.052 0.000 0.817 745 P CB 0.013 31.735 31.700 0.036 0.000 0.785 746 L N -1.472 119.781 121.223 0.050 0.000 2.079 746 L HA -0.264 4.076 4.340 0.001 0.000 0.210 746 L C 2.241 179.085 176.870 -0.043 0.000 1.081 746 L CA 1.938 56.769 54.840 -0.016 0.000 0.752 746 L CB -0.575 41.443 42.059 -0.068 0.000 0.896 746 L HN 0.123 nan 8.230 nan 0.000 0.433 747 H N -0.832 118.250 119.070 0.020 0.000 2.293 747 H HA -0.141 4.416 4.556 0.002 0.000 0.300 747 H C 2.253 177.591 175.328 0.017 0.000 1.082 747 H CA 1.748 57.808 56.048 0.019 0.000 1.308 747 H CB -0.226 29.543 29.762 0.012 0.000 1.375 747 H HN 0.448 nan 8.280 nan 0.000 0.495 748 A N 0.758 123.663 122.820 0.141 0.000 1.940 748 A HA -0.170 4.150 4.320 0.001 0.000 0.219 748 A C 2.478 180.087 177.584 0.042 0.000 1.176 748 A CA 1.724 53.805 52.037 0.073 0.000 0.631 748 A CB -1.035 17.989 19.000 0.041 0.000 0.814 748 A HN 0.500 nan 8.150 nan 0.000 0.446 749 A N -0.374 122.459 122.820 0.022 0.000 1.897 749 A HA 0.276 4.596 4.320 0.001 0.000 0.215 749 A C 2.494 180.078 177.584 -0.001 0.000 1.181 749 A CA 1.759 53.793 52.037 -0.004 0.000 0.620 749 A CB -0.943 18.037 19.000 -0.033 0.000 0.821 749 A HN 0.982 nan 8.150 nan 0.000 0.443 750 A N -0.136 122.691 122.820 0.011 0.000 1.877 750 A HA -0.198 4.123 4.320 0.001 0.000 0.216 750 A C 2.021 179.646 177.584 0.067 0.000 1.186 750 A CA 1.821 53.871 52.037 0.022 0.000 0.620 750 A CB -0.626 18.384 19.000 0.017 0.000 0.822 750 A HN 0.646 nan 8.150 nan 0.000 0.443 751 E N -0.216 120.042 120.200 0.097 0.000 2.160 751 E HA -0.138 4.213 4.350 0.001 0.000 0.195 751 E C 1.943 178.659 176.600 0.194 0.000 0.991 751 E CA 1.021 57.514 56.400 0.156 0.000 0.810 751 E CB -0.216 29.551 29.700 0.112 0.000 0.742 751 E HN 0.557 nan 8.360 nan 0.000 0.466 752 A N -0.051 122.791 122.820 0.037 0.000 2.016 752 A HA 0.153 4.473 4.320 0.001 0.000 0.217 752 A C 1.939 179.211 177.584 -0.520 0.000 1.162 752 A CA 1.186 53.192 52.037 -0.051 0.000 0.662 752 A CB -0.408 18.587 19.000 -0.009 0.000 0.812 752 A HN 0.510 nan 8.150 nan 0.000 0.450 753 G N -1.873 106.535 108.800 -0.655 0.000 2.141 753 G HA2 -0.258 3.703 3.960 0.001 0.000 0.242 753 G HA3 -0.258 3.703 3.960 0.001 0.000 0.242 753 G C 0.125 174.787 174.900 -0.397 0.000 0.982 753 G CA 0.306 44.839 45.100 -0.945 0.000 0.662 753 G HN 0.769 nan 8.290 nan 0.000 0.527 754 H N 1.460 120.361 119.070 -0.282 0.000 3.157 754 H HA 0.400 4.956 4.556 0.001 0.000 0.260 754 H C 1.799 177.023 175.328 -0.173 0.000 1.232 754 H CA 0.705 56.642 56.048 -0.185 0.000 1.488 754 H CB 0.548 30.228 29.762 -0.136 0.000 1.548 754 H HN 0.074 nan 8.280 nan 0.000 0.487 755 V N 4.593 124.470 119.914 -0.061 0.000 2.343 755 V HA -0.276 3.845 4.120 0.001 0.000 0.247 755 V C 1.639 177.664 176.094 -0.115 0.000 1.051 755 V CA 2.123 64.352 62.300 -0.119 0.000 1.036 755 V CB -0.247 31.493 31.823 -0.137 0.000 0.654 755 V HN 0.605 nan 8.190 nan 0.000 0.451 756 D N 0.547 120.992 120.400 0.075 0.000 2.084 756 D HA -0.148 4.492 4.640 0.001 0.000 0.194 756 D C 2.043 178.310 176.300 -0.055 0.000 0.990 756 D CA 1.490 55.506 54.000 0.027 0.000 0.826 756 D CB -0.310 40.557 40.800 0.111 0.000 0.971 756 D HN 0.370 nan 8.370 nan 0.000 0.453 757 I N 0.527 121.032 120.570 -0.107 0.000 2.335 757 I HA -0.310 3.860 4.170 0.001 0.000 0.251 757 I C 2.042 178.079 176.117 -0.134 0.000 1.129 757 I CA 0.553 61.698 61.300 -0.258 0.000 1.402 757 I CB -0.305 37.392 38.000 -0.506 0.000 1.069 757 I HN 0.208 nan 8.210 nan 0.000 0.424 758 C N -0.237 118.995 119.300 -0.113 0.000 2.442 758 C HA -0.232 4.228 4.460 0.001 0.000 0.279 758 C C 2.785 177.719 174.990 -0.094 0.000 1.237 758 C CA 1.346 60.304 59.018 -0.101 0.000 1.722 758 C CB -1.309 26.345 27.740 -0.142 0.000 2.056 758 C HN 0.546 nan 8.230 nan 0.000 0.469 759 H N 0.031 118.829 119.070 -0.453 0.000 2.289 759 H HA -0.221 4.335 4.556 0.001 0.000 0.296 759 H C 2.291 177.559 175.328 -0.101 0.000 1.091 759 H CA 2.117 57.947 56.048 -0.363 0.000 1.274 759 H CB -0.221 29.264 29.762 -0.462 0.000 1.364 759 H HN 0.386 nan 8.280 nan 0.000 0.490 760 M N 0.218 119.796 119.600 -0.036 0.000 2.106 760 M HA -0.230 4.250 4.480 0.001 0.000 0.259 760 M C 2.479 178.769 176.300 -0.018 0.000 1.068 760 M CA 1.437 56.688 55.300 -0.082 0.000 1.100 760 M CB -0.180 32.345 32.600 -0.125 0.000 1.351 760 M HN 0.348 nan 8.290 nan 0.000 0.404 761 L N -0.909 120.311 121.223 -0.005 0.000 2.005 761 L HA -0.169 4.171 4.340 0.001 0.000 0.207 761 L C 2.506 179.402 176.870 0.044 0.000 1.072 761 L CA 0.867 55.711 54.840 0.006 0.000 0.744 761 L CB -0.683 41.385 42.059 0.015 0.000 0.895 761 L HN 0.109 nan 8.230 nan 0.000 0.433 762 V N -0.328 119.649 119.914 0.104 0.000 2.231 762 V HA -0.375 3.746 4.120 0.001 0.000 0.248 762 V C 2.554 178.716 176.094 0.113 0.000 1.054 762 V CA 2.028 64.406 62.300 0.131 0.000 1.015 762 V CB -0.506 31.461 31.823 0.240 0.000 0.638 762 V HN 0.448 nan 8.190 nan 0.000 0.444 763 Q N 0.208 120.112 119.800 0.174 0.000 2.096 763 Q HA -0.183 4.157 4.340 0.001 0.000 0.208 763 Q C 1.928 177.959 176.000 0.051 0.000 0.993 763 Q CA 2.201 58.089 55.803 0.142 0.000 0.862 763 Q CB -0.768 28.078 28.738 0.180 0.000 0.915 763 Q HN 0.680 nan 8.270 nan 0.000 0.416 764 A N -1.548 121.278 122.820 0.010 0.000 2.261 764 A HA 0.397 4.717 4.320 0.001 0.000 0.208 764 A C 1.289 178.853 177.584 -0.034 0.000 1.223 764 A CA 0.941 52.954 52.037 -0.040 0.000 0.833 764 A CB -0.773 18.163 19.000 -0.106 0.000 0.830 764 A HN 0.573 nan 8.150 nan 0.000 0.483 765 G N -2.283 106.520 108.800 0.004 0.000 2.176 765 G HA2 0.108 4.069 3.960 0.001 0.000 0.232 765 G HA3 0.108 4.069 3.960 0.001 0.000 0.232 765 G C 0.459 175.374 174.900 0.025 0.000 0.986 765 G CA 0.075 45.183 45.100 0.013 0.000 0.643 765 G HN 1.631 nan 8.290 nan 0.000 0.522 766 A N 0.275 123.110 122.820 0.025 0.000 2.511 766 A HA 0.479 4.800 4.320 0.001 0.000 0.242 766 A C 0.706 178.312 177.584 0.037 0.000 1.069 766 A CA 0.461 52.522 52.037 0.040 0.000 0.763 766 A CB 0.215 19.240 19.000 0.043 0.000 1.001 766 A HN 0.655 nan 8.150 nan 0.000 0.498 767 N N 2.631 121.354 118.700 0.039 0.000 2.405 767 N HA 0.014 4.755 4.740 0.001 0.000 0.260 767 N C 0.714 176.231 175.510 0.011 0.000 1.152 767 N CA -0.000 53.067 53.050 0.030 0.000 0.948 767 N CB 0.455 38.967 38.487 0.041 0.000 1.111 767 N HN 0.667 nan 8.380 nan 0.000 0.485 768 I N 2.114 122.686 120.570 0.003 0.000 3.010 768 I HA -0.157 4.013 4.170 0.001 0.000 0.271 768 I C 0.082 176.180 176.117 -0.031 0.000 1.293 768 I CA 0.996 62.288 61.300 -0.014 0.000 1.452 768 I CB 0.192 38.182 38.000 -0.017 0.000 1.082 768 I HN 0.459 nan 8.210 nan 0.000 0.484 769 D N 0.055 120.447 120.400 -0.014 0.000 2.535 769 D HA 0.117 4.757 4.640 0.001 0.000 0.229 769 D C 0.260 176.574 176.300 0.023 0.000 1.238 769 D CA 0.079 54.077 54.000 -0.004 0.000 0.824 769 D CB 0.496 41.301 40.800 0.008 0.000 1.045 769 D HN 0.117 nan 8.370 nan 0.000 0.500 770 T N 0.883 115.454 114.554 0.028 0.000 2.939 770 T HA 0.024 4.375 4.350 0.001 0.000 0.319 770 T C 0.608 175.423 174.700 0.192 0.000 1.082 770 T CA 0.187 62.350 62.100 0.105 0.000 1.133 770 T CB 0.958 69.916 68.868 0.149 0.000 1.019 770 T HN 0.119 nan 8.240 nan 0.000 0.548 771 C N 3.158 122.560 119.300 0.170 0.000 2.391 771 C HA 0.655 5.115 4.460 0.001 0.000 0.339 771 C C 1.314 176.348 174.990 0.073 0.000 1.205 771 C CA -0.833 58.277 59.018 0.152 0.000 1.937 771 C CB 0.872 28.657 27.740 0.075 0.000 2.341 771 C HN 1.105 nan 8.230 nan 0.000 0.516 772 S N 1.978 117.648 115.700 -0.051 0.000 2.671 772 S HA 0.266 4.736 4.470 0.001 0.000 0.272 772 S C 0.779 175.320 174.600 -0.098 0.000 1.174 772 S CA -0.247 57.817 58.200 -0.227 0.000 1.004 772 S CB 0.412 63.385 63.200 -0.379 0.000 1.077 772 S HN 0.717 nan 8.310 nan 0.000 0.553 773 E N 1.335 121.474 120.200 -0.101 0.000 2.085 773 E HA -0.127 4.223 4.350 0.001 0.000 0.194 773 E C 0.839 177.414 176.600 -0.043 0.000 0.994 773 E CA 1.662 58.028 56.400 -0.057 0.000 0.801 773 E CB -0.299 29.368 29.700 -0.055 0.000 0.743 773 E HN 0.792 nan 8.360 nan 0.000 0.453 774 D N 0.167 120.536 120.400 -0.052 0.000 2.460 774 D HA -0.015 4.625 4.640 0.001 0.000 0.229 774 D C -0.664 175.621 176.300 -0.025 0.000 1.170 774 D CA -0.196 53.783 54.000 -0.036 0.000 0.827 774 D CB -0.353 40.424 40.800 -0.038 0.000 0.973 774 D HN 0.048 nan 8.370 nan 0.000 0.496 775 Q N 0.201 119.991 119.800 -0.017 0.000 2.453 775 Q HA -0.227 4.114 4.340 0.001 0.000 0.350 775 Q C -0.737 175.277 176.000 0.024 0.000 1.447 775 Q CA 0.740 56.547 55.803 0.007 0.000 0.968 775 Q CB -1.298 27.443 28.738 0.005 0.000 1.175 775 Q HN 0.447 nan 8.270 nan 0.000 0.354 776 R N 0.239 120.767 120.500 0.047 0.000 2.686 776 R HA 0.575 4.916 4.340 0.001 0.000 0.283 776 R C -0.062 176.379 176.300 0.234 0.000 0.978 776 R CA -0.454 55.702 56.100 0.093 0.000 0.897 776 R CB 1.637 31.975 30.300 0.063 0.000 1.192 776 R HN 0.313 nan 8.270 nan 0.000 0.457 777 T N -1.098 113.551 114.554 0.159 0.000 2.934 777 T HA 0.289 4.639 4.350 0.001 0.000 0.283 777 T C -2.001 172.713 174.700 0.024 0.000 1.005 777 T CA -2.083 60.078 62.100 0.101 0.000 1.041 777 T CB 1.760 70.653 68.868 0.041 0.000 1.042 777 T HN 0.180 nan 8.240 nan 0.000 0.505 778 P HA -0.057 nan 4.420 nan 0.000 0.218 778 P C 1.550 178.833 177.300 -0.028 0.000 1.148 778 P CA 0.252 63.248 63.100 -0.174 0.000 0.822 778 P CB 0.003 31.558 31.700 -0.243 0.000 0.784 779 L N -1.425 119.790 121.223 -0.013 0.000 2.056 779 L HA -0.104 4.237 4.340 0.001 0.000 0.207 779 L C 2.233 179.120 176.870 0.028 0.000 1.078 779 L CA 1.918 56.766 54.840 0.013 0.000 0.749 779 L CB -1.180 40.887 42.059 0.013 0.000 0.901 779 L HN -0.089 nan 8.230 nan 0.000 0.433 780 M N -0.965 118.657 119.600 0.036 0.000 2.108 780 M HA -0.234 4.246 4.480 0.001 0.000 0.261 780 M C 2.155 178.479 176.300 0.041 0.000 1.066 780 M CA 1.772 57.095 55.300 0.038 0.000 1.107 780 M CB -0.317 32.308 32.600 0.042 0.000 1.356 780 M HN 0.176 nan 8.290 nan 0.000 0.406 781 E N 0.345 120.583 120.200 0.063 0.000 2.058 781 E HA -0.146 4.205 4.350 0.001 0.000 0.194 781 E C 1.958 178.603 176.600 0.076 0.000 0.997 781 E CA 1.809 58.255 56.400 0.076 0.000 0.801 781 E CB -0.207 29.562 29.700 0.114 0.000 0.746 781 E HN 0.474 nan 8.360 nan 0.000 0.450 782 A N 0.369 123.235 122.820 0.076 0.000 1.929 782 A HA 0.007 4.327 4.320 0.001 0.000 0.216 782 A C 2.300 179.907 177.584 0.038 0.000 1.176 782 A CA 1.699 53.799 52.037 0.106 0.000 0.628 782 A CB -0.745 18.300 19.000 0.075 0.000 0.816 782 A HN 0.312 nan 8.150 nan 0.000 0.444 783 A N 0.005 122.835 122.820 0.017 0.000 1.835 783 A HA -0.196 4.124 4.320 0.001 0.000 0.215 783 A C 1.982 179.562 177.584 -0.007 0.000 1.199 783 A CA 1.820 53.857 52.037 0.001 0.000 0.615 783 A CB -0.763 18.249 19.000 0.021 0.000 0.838 783 A HN 0.607 nan 8.150 nan 0.000 0.444 784 E N -0.100 120.107 120.200 0.011 0.000 2.267 784 E HA -0.176 4.175 4.350 0.001 0.000 0.197 784 E C 0.701 177.303 176.600 0.002 0.000 0.998 784 E CA 1.223 57.642 56.400 0.031 0.000 0.830 784 E CB -0.105 29.591 29.700 -0.006 0.000 0.751 784 E HN 0.566 nan 8.360 nan 0.000 0.491 785 N N 0.898 119.512 118.700 -0.143 0.000 2.251 785 N HA -0.024 4.716 4.740 0.001 0.000 0.217 785 N C -0.368 174.701 175.510 -0.735 0.000 1.124 785 N CA 0.152 52.995 53.050 -0.346 0.000 0.843 785 N CB 0.330 38.637 38.487 -0.300 0.000 1.024 785 N HN 0.151 nan 8.380 nan 0.000 0.501 786 N N 1.501 119.769 118.700 -0.719 0.000 2.725 786 N HA -0.222 4.518 4.740 0.001 0.000 0.251 786 N C -1.352 173.885 175.510 -0.454 0.000 1.031 786 N CA 0.562 53.134 53.050 -0.797 0.000 0.720 786 N CB -1.408 36.338 38.487 -1.236 0.000 0.930 786 N HN 0.294 nan 8.380 nan 0.000 0.543 787 H N 0.754 119.716 119.070 -0.181 0.000 2.556 787 H HA 0.175 4.731 4.556 0.000 0.000 0.240 787 H C 1.261 176.517 175.328 -0.119 0.000 1.543 787 H CA -0.534 55.440 56.048 -0.124 0.000 1.287 787 H CB 0.370 30.080 29.762 -0.087 0.000 1.529 787 H HN 0.289 nan 8.280 nan 0.000 0.553 788 L N 1.785 122.995 121.223 -0.022 0.000 1.997 788 L HA -0.207 4.134 4.340 0.001 0.000 0.216 788 L C 2.148 178.946 176.870 -0.120 0.000 1.074 788 L CA 1.938 56.727 54.840 -0.086 0.000 0.763 788 L CB -0.054 41.963 42.059 -0.070 0.000 0.890 788 L HN 0.314 nan 8.230 nan 0.000 0.434 789 E N -0.505 119.653 120.200 -0.071 0.000 2.153 789 E HA -0.146 4.205 4.350 0.001 0.000 0.194 789 E C 2.112 178.685 176.600 -0.045 0.000 0.988 789 E CA 1.343 57.701 56.400 -0.070 0.000 0.811 789 E CB -0.383 29.286 29.700 -0.051 0.000 0.746 789 E HN 0.623 nan 8.360 nan 0.000 0.466 790 A N -0.315 122.488 122.820 -0.029 0.000 1.929 790 A HA -0.098 4.223 4.320 0.001 0.000 0.216 790 A C 2.431 180.027 177.584 0.021 0.000 1.176 790 A CA 1.285 53.329 52.037 0.012 0.000 0.628 790 A CB -0.552 18.441 19.000 -0.011 0.000 0.816 790 A HN 0.162 nan 8.150 nan 0.000 0.444 791 V N 0.475 120.358 119.914 -0.052 0.000 2.255 791 V HA -0.322 3.799 4.120 0.001 0.000 0.247 791 V C 2.473 178.449 176.094 -0.196 0.000 1.051 791 V CA 2.461 64.696 62.300 -0.107 0.000 1.018 791 V CB -0.757 30.966 31.823 -0.166 0.000 0.641 791 V HN 0.549 nan 8.190 nan 0.000 0.445 792 K N -0.927 119.254 120.400 -0.365 0.000 2.009 792 K HA -0.246 4.074 4.320 0.001 0.000 0.210 792 K C 2.199 178.727 176.600 -0.119 0.000 1.049 792 K CA 2.218 58.263 56.287 -0.404 0.000 0.929 792 K CB -0.537 31.721 32.500 -0.402 0.000 0.714 792 K HN 0.540 nan 8.250 nan 0.000 0.440 793 Y N 2.163 122.386 120.300 -0.128 0.000 2.053 793 Y HA -0.293 4.257 4.550 0.000 0.000 0.277 793 Y C 1.946 177.803 175.900 -0.072 0.000 1.159 793 Y CA 1.640 59.687 58.100 -0.088 0.000 1.125 793 Y CB -0.516 37.897 38.460 -0.078 0.000 0.969 793 Y HN -0.047 nan 8.280 nan 0.000 0.492 794 L N -0.298 120.879 121.223 -0.077 0.000 2.043 794 L HA -0.297 4.044 4.340 0.001 0.000 0.212 794 L C 2.541 179.314 176.870 -0.163 0.000 1.075 794 L CA 1.750 56.518 54.840 -0.120 0.000 0.752 794 L CB -0.647 41.417 42.059 0.010 0.000 0.891 794 L HN 0.354 nan 8.230 nan 0.000 0.432 795 I N -0.299 120.217 120.570 -0.090 0.000 2.193 795 I HA -0.216 3.955 4.170 0.001 0.000 0.240 795 I C 1.236 177.313 176.117 -0.067 0.000 1.084 795 I CA 1.153 62.444 61.300 -0.016 0.000 1.365 795 I CB -0.163 37.929 38.000 0.153 0.000 1.064 795 I HN 0.150 nan 8.210 nan 0.000 0.410 796 K N 1.616 121.958 120.400 -0.098 0.000 3.000 796 K HA 0.248 4.568 4.320 0.001 0.000 0.265 796 K C 0.303 176.722 176.600 -0.300 0.000 1.260 796 K CA 0.179 56.387 56.287 -0.130 0.000 1.209 796 K CB 0.113 32.561 32.500 -0.087 0.000 1.484 796 K HN 0.328 nan 8.250 nan 0.000 0.283 797 A N -0.422 122.229 122.820 -0.281 0.000 2.577 797 A HA 0.325 4.646 4.320 0.001 0.000 0.195 797 A C 1.026 178.495 177.584 -0.192 0.000 1.407 797 A CA 0.109 51.937 52.037 -0.349 0.000 1.056 797 A CB 0.231 18.829 19.000 -0.671 0.000 1.165 797 A HN 0.475 nan 8.150 nan 0.000 0.472 798 G N -0.688 108.034 108.800 -0.131 0.000 2.195 798 G HA2 0.233 4.194 3.960 0.001 0.000 0.224 798 G HA3 0.233 4.194 3.960 0.001 0.000 0.224 798 G C 0.687 175.552 174.900 -0.057 0.000 0.990 798 G CA 0.514 45.567 45.100 -0.077 0.000 0.639 798 G HN 1.998 nan 8.290 nan 0.000 0.514 799 A N 0.914 123.693 122.820 -0.069 0.000 2.580 799 A HA 0.467 4.787 4.320 0.001 0.000 0.244 799 A C 0.903 178.478 177.584 -0.016 0.000 1.045 799 A CA 0.457 52.470 52.037 -0.039 0.000 0.761 799 A CB 0.044 19.021 19.000 -0.039 0.000 0.962 799 A HN 0.978 nan 8.150 nan 0.000 0.512 800 L N 3.440 124.660 121.223 -0.006 0.000 2.410 800 L HA 0.077 4.417 4.340 0.001 0.000 0.273 800 L C 1.142 178.021 176.870 0.015 0.000 1.144 800 L CA -0.308 54.535 54.840 0.005 0.000 0.863 800 L CB 1.032 43.096 42.059 0.009 0.000 1.140 800 L HN 0.588 nan 8.230 nan 0.000 0.463 801 V N 2.143 122.069 119.914 0.020 0.000 3.506 801 V HA -0.068 4.052 4.120 0.001 0.000 0.263 801 V C 1.396 177.512 176.094 0.037 0.000 1.203 801 V CA 1.112 63.430 62.300 0.030 0.000 1.133 801 V CB -0.208 31.633 31.823 0.029 0.000 0.802 801 V HN 0.940 nan 8.190 nan 0.000 0.459 802 D N -0.351 120.070 120.400 0.034 0.000 2.395 802 D HA 0.089 4.729 4.640 0.001 0.000 0.213 802 D C -1.743 174.585 176.300 0.045 0.000 1.110 802 D CA -0.423 53.603 54.000 0.044 0.000 0.835 802 D CB -0.425 40.397 40.800 0.037 0.000 0.965 802 D HN 0.360 nan 8.370 nan 0.000 0.505 803 P HA 0.198 nan 4.420 nan 0.000 0.272 803 P C -0.283 177.042 177.300 0.040 0.000 1.230 803 P CA -0.142 62.980 63.100 0.037 0.000 0.788 803 P CB 1.488 33.209 31.700 0.034 0.000 0.949 804 K N 0.856 121.274 120.400 0.030 0.000 2.203 804 K HA 0.265 4.585 4.320 0.001 0.000 0.251 804 K C 0.123 176.725 176.600 0.003 0.000 0.944 804 K CA -0.739 55.558 56.287 0.017 0.000 0.829 804 K CB 1.188 33.694 32.500 0.008 0.000 1.125 804 K HN 0.435 nan 8.250 nan 0.000 0.430 805 D N 0.658 121.048 120.400 -0.018 0.000 2.349 805 D HA 0.015 4.656 4.640 0.001 0.000 0.239 805 D C 0.805 177.089 176.300 -0.027 0.000 1.315 805 D CA 0.305 54.288 54.000 -0.027 0.000 0.937 805 D CB 0.823 41.587 40.800 -0.060 0.000 1.133 805 D HN 0.566 nan 8.370 nan 0.000 0.489 806 A N 0.218 123.021 122.820 -0.029 0.000 2.168 806 A HA -0.078 4.242 4.320 0.001 0.000 0.215 806 A C 1.089 178.654 177.584 -0.031 0.000 1.152 806 A CA 1.138 53.160 52.037 -0.025 0.000 0.716 806 A CB -0.373 18.612 19.000 -0.024 0.000 0.794 806 A HN 0.631 nan 8.150 nan 0.000 0.465 807 E N -1.668 118.505 120.200 -0.045 0.000 2.685 807 E HA 0.411 4.761 4.350 0.001 0.000 0.208 807 E C 0.691 177.252 176.600 -0.066 0.000 0.996 807 E CA 0.019 56.389 56.400 -0.049 0.000 1.054 807 E CB -0.275 29.396 29.700 -0.049 0.000 1.075 807 E HN 0.577 nan 8.360 nan 0.000 0.460 808 G N 1.142 109.903 108.800 -0.066 0.000 2.160 808 G HA2 -0.289 3.671 3.960 0.001 0.000 0.251 808 G HA3 -0.289 3.671 3.960 0.001 0.000 0.251 808 G C 0.063 174.850 174.900 -0.189 0.000 1.008 808 G CA 0.427 45.477 45.100 -0.083 0.000 0.724 808 G HN 0.310 nan 8.290 nan 0.000 0.514 809 S N 0.343 115.924 115.700 -0.199 0.000 2.541 809 S HA 0.736 5.207 4.470 0.001 0.000 0.283 809 S C 0.676 175.249 174.600 -0.045 0.000 1.196 809 S CA 0.163 58.176 58.200 -0.312 0.000 1.062 809 S CB 1.685 64.737 63.200 -0.247 0.000 1.009 809 S HN 1.034 nan 8.310 nan 0.000 0.502 810 T N -1.678 113.002 114.554 0.210 0.000 2.912 810 T HA 0.224 4.575 4.350 0.001 0.000 0.280 810 T C 1.735 176.519 174.700 0.140 0.000 0.989 810 T CA -0.643 61.572 62.100 0.191 0.000 0.995 810 T CB 0.313 69.323 68.868 0.237 0.000 1.077 810 T HN 0.788 nan 8.240 nan 0.000 0.531 811 C N 0.526 119.875 119.300 0.082 0.000 2.409 811 C HA -0.012 4.448 4.460 0.001 0.000 0.284 811 C C 2.354 177.372 174.990 0.046 0.000 1.354 811 C CA 0.246 59.294 59.018 0.051 0.000 1.787 811 C CB -2.148 25.618 27.740 0.043 0.000 1.900 811 C HN 0.787 nan 8.230 nan 0.000 0.520 812 L N 1.124 122.381 121.223 0.056 0.000 2.072 812 L HA 0.030 4.371 4.340 0.001 0.000 0.205 812 L C 2.679 179.537 176.870 -0.021 0.000 1.079 812 L CA 1.940 56.781 54.840 0.002 0.000 0.752 812 L CB -1.201 40.836 42.059 -0.038 0.000 0.906 812 L HN 0.328 nan 8.230 nan 0.000 0.436 813 H N -0.887 118.180 119.070 -0.004 0.000 2.319 813 H HA -0.130 4.427 4.556 0.001 0.000 0.299 813 H C 2.198 177.403 175.328 -0.205 0.000 1.092 813 H CA 2.294 58.310 56.048 -0.052 0.000 1.302 813 H CB -0.226 29.497 29.762 -0.065 0.000 1.373 813 H HN 0.261 nan 8.280 nan 0.000 0.497 814 L N -0.410 120.786 121.223 -0.045 0.000 2.046 814 L HA -0.151 4.189 4.340 0.001 0.000 0.208 814 L C 2.705 179.507 176.870 -0.113 0.000 1.077 814 L CA 0.984 55.741 54.840 -0.138 0.000 0.747 814 L CB -0.559 41.451 42.059 -0.083 0.000 0.896 814 L HN 0.350 nan 8.230 nan 0.000 0.432 815 A N -0.051 122.745 122.820 -0.040 0.000 1.929 815 A HA -0.047 4.273 4.320 0.001 0.000 0.216 815 A C 2.510 180.039 177.584 -0.093 0.000 1.176 815 A CA 1.463 53.502 52.037 0.003 0.000 0.628 815 A CB -0.524 18.503 19.000 0.046 0.000 0.816 815 A HN 0.381 nan 8.150 nan 0.000 0.444 816 A N -0.110 122.667 122.820 -0.072 0.000 1.929 816 A HA -0.112 4.208 4.320 0.001 0.000 0.216 816 A C 2.106 179.664 177.584 -0.043 0.000 1.176 816 A CA 1.770 53.779 52.037 -0.047 0.000 0.628 816 A CB -0.422 18.593 19.000 0.026 0.000 0.816 816 A HN 0.510 nan 8.150 nan 0.000 0.444 817 K N -0.501 119.838 120.400 -0.101 0.000 2.209 817 K HA -0.128 4.192 4.320 0.001 0.000 0.204 817 K C 1.204 177.593 176.600 -0.351 0.000 1.048 817 K CA 1.235 57.409 56.287 -0.188 0.000 0.940 817 K CB -0.006 32.182 32.500 -0.520 0.000 0.729 817 K HN 0.190 nan 8.250 nan 0.000 0.451 818 K N -0.605 119.561 120.400 -0.391 0.000 2.367 818 K HA 0.054 4.374 4.320 0.001 0.000 0.194 818 K C 0.524 176.627 176.600 -0.829 0.000 1.027 818 K CA 0.769 56.725 56.287 -0.553 0.000 1.075 818 K CB 0.847 32.988 32.500 -0.598 0.000 0.845 818 K HN 0.405 nan 8.250 nan 0.000 0.529 819 G N 2.868 111.189 108.800 -0.797 0.000 2.246 819 G HA2 -0.208 3.753 3.960 0.001 0.000 0.273 819 G HA3 -0.208 3.753 3.960 0.001 0.000 0.273 819 G C -0.475 174.127 174.900 -0.495 0.000 1.055 819 G CA -0.041 44.476 45.100 -0.973 0.000 0.851 819 G HN 0.360 nan 8.290 nan 0.000 0.500 820 H N -0.650 118.320 119.070 -0.168 0.000 2.872 820 H HA 0.288 4.844 4.556 0.000 0.000 0.273 820 H C 1.116 176.435 175.328 -0.015 0.000 1.205 820 H CA -0.609 55.395 56.048 -0.073 0.000 1.342 820 H CB 0.276 29.988 29.762 -0.082 0.000 1.469 820 H HN 0.379 nan 8.280 nan 0.000 0.487 821 Y N 3.582 123.902 120.300 0.034 0.000 1.993 821 Y HA -0.323 4.227 4.550 0.001 0.000 0.267 821 Y C 2.097 178.026 175.900 0.048 0.000 1.155 821 Y CA 2.068 60.185 58.100 0.028 0.000 1.105 821 Y CB 0.311 38.785 38.460 0.024 0.000 0.960 821 Y HN 0.560 nan 8.280 nan 0.000 0.486 822 E N -0.713 119.592 120.200 0.176 0.000 2.065 822 E HA -0.257 4.093 4.350 0.001 0.000 0.201 822 E C 2.279 178.906 176.600 0.045 0.000 1.016 822 E CA 2.091 58.553 56.400 0.103 0.000 0.818 822 E CB -0.688 29.078 29.700 0.110 0.000 0.749 822 E HN 0.395 nan 8.360 nan 0.000 0.453 823 V N 1.281 121.219 119.914 0.040 0.000 2.343 823 V HA -0.212 3.908 4.120 0.001 0.000 0.247 823 V C 2.523 178.640 176.094 0.039 0.000 1.051 823 V CA 1.340 63.662 62.300 0.036 0.000 1.036 823 V CB -0.427 31.406 31.823 0.016 0.000 0.654 823 V HN 0.089 nan 8.190 nan 0.000 0.451 824 V N -0.704 119.199 119.914 -0.019 0.000 2.407 824 V HA -0.305 3.815 4.120 0.001 0.000 0.248 824 V C 2.419 178.453 176.094 -0.100 0.000 1.055 824 V CA 1.916 64.176 62.300 -0.066 0.000 1.049 824 V CB -0.636 31.116 31.823 -0.119 0.000 0.662 824 V HN 0.563 nan 8.190 nan 0.000 0.455 825 Q N -1.092 118.609 119.800 -0.165 0.000 2.002 825 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 825 Q C 2.237 178.218 176.000 -0.031 0.000 0.988 825 Q CA 2.576 58.288 55.803 -0.151 0.000 0.843 825 Q CB -0.344 28.305 28.738 -0.150 0.000 0.908 825 Q HN 0.750 nan 8.270 nan 0.000 0.420 826 Y N 1.134 121.392 120.300 -0.070 0.000 2.097 826 Y HA -0.260 4.290 4.550 0.001 0.000 0.282 826 Y C 1.978 177.853 175.900 -0.041 0.000 1.152 826 Y CA 1.589 59.665 58.100 -0.041 0.000 1.136 826 Y CB -0.246 38.199 38.460 -0.025 0.000 0.975 826 Y HN 0.087 nan 8.280 nan 0.000 0.498 827 L N -0.278 121.063 121.223 0.196 0.000 2.263 827 L HA -0.281 4.059 4.340 0.001 0.000 0.216 827 L C 2.132 178.991 176.870 -0.019 0.000 1.111 827 L CA 1.006 55.908 54.840 0.103 0.000 0.773 827 L CB -0.515 41.589 42.059 0.075 0.000 0.906 827 L HN 0.405 nan 8.230 nan 0.000 0.439 828 L N -1.567 119.619 121.223 -0.061 0.000 2.130 828 L HA -0.067 4.274 4.340 0.001 0.000 0.200 828 L C 2.666 179.465 176.870 -0.118 0.000 1.075 828 L CA 1.004 55.795 54.840 -0.081 0.000 0.768 828 L CB -0.378 41.633 42.059 -0.080 0.000 0.933 828 L HN 0.314 nan 8.230 nan 0.000 0.451 829 S N 0.458 116.060 115.700 -0.165 0.000 2.354 829 S HA -0.124 4.346 4.470 0.001 0.000 0.200 829 S C 1.559 175.999 174.600 -0.266 0.000 1.055 829 S CA 1.126 59.213 58.200 -0.189 0.000 1.077 829 S CB -0.855 62.235 63.200 -0.183 0.000 0.992 829 S HN 0.256 nan 8.310 nan 0.000 0.423 830 N N 2.344 120.757 118.700 -0.478 0.000 2.272 830 N HA 0.024 4.764 4.740 0.001 0.000 0.185 830 N C 1.715 176.997 175.510 -0.381 0.000 1.014 830 N CA 1.207 53.935 53.050 -0.537 0.000 0.870 830 N CB -0.842 37.019 38.487 -1.043 0.000 0.975 830 N HN 0.637 nan 8.380 nan 0.000 0.433 831 G N -0.270 108.316 108.800 -0.355 0.000 2.448 831 G HA2 -0.189 3.771 3.960 0.001 0.000 0.218 831 G HA3 -0.189 3.771 3.960 0.001 0.000 0.218 831 G C 0.151 175.008 174.900 -0.073 0.000 1.135 831 G CA 0.110 45.145 45.100 -0.108 0.000 0.784 831 G HN 0.146 nan 8.290 nan 0.000 0.543 832 Q N -0.941 118.802 119.800 -0.095 0.000 2.443 832 Q HA -0.177 4.163 4.340 0.001 0.000 0.337 832 Q C -0.002 175.979 176.000 -0.033 0.000 1.401 832 Q CA 0.793 56.560 55.803 -0.061 0.000 0.943 832 Q CB -1.389 27.317 28.738 -0.055 0.000 1.177 832 Q HN 0.655 nan 8.270 nan 0.000 0.394 833 M N 0.116 119.699 119.600 -0.028 0.000 2.644 833 M HA 0.321 4.802 4.480 0.001 0.000 0.316 833 M C -0.287 176.007 176.300 -0.011 0.000 1.200 833 M CA -0.745 54.549 55.300 -0.009 0.000 0.944 833 M CB 1.320 33.919 32.600 -0.000 0.000 1.691 833 M HN 0.080 nan 8.290 nan 0.000 0.471 834 D N 1.535 121.936 120.400 0.002 0.000 2.339 834 D HA 0.183 4.824 4.640 0.001 0.000 0.256 834 D C 0.901 177.195 176.300 -0.010 0.000 1.214 834 D CA -0.224 53.778 54.000 0.003 0.000 0.877 834 D CB 1.004 41.816 40.800 0.022 0.000 1.111 834 D HN 0.395 nan 8.370 nan 0.000 0.478 835 V N 2.034 121.939 119.914 -0.015 0.000 3.141 835 V HA -0.027 4.094 4.120 0.001 0.000 0.265 835 V C 1.015 177.100 176.094 -0.016 0.000 1.126 835 V CA 0.849 63.134 62.300 -0.025 0.000 1.141 835 V CB -0.589 31.224 31.823 -0.017 0.000 0.743 835 V HN 0.491 nan 8.190 nan 0.000 0.492 836 N N 0.375 119.079 118.700 0.007 0.000 2.204 836 N HA 0.151 4.891 4.740 0.001 0.000 0.219 836 N C 0.543 176.092 175.510 0.066 0.000 1.151 836 N CA 0.408 53.477 53.050 0.031 0.000 0.867 836 N CB 0.353 38.860 38.487 0.033 0.000 1.043 836 N HN 0.721 nan 8.380 nan 0.000 0.516 837 C N 1.120 120.462 119.300 0.070 0.000 2.634 837 C HA 0.266 4.726 4.460 0.001 0.000 0.417 837 C C 0.511 175.673 174.990 0.286 0.000 1.334 837 C CA -1.017 58.096 59.018 0.160 0.000 1.829 837 C CB -0.739 27.116 27.740 0.192 0.000 2.665 837 C HN 0.279 nan 8.230 nan 0.000 0.614 838 Q N 1.969 121.941 119.800 0.288 0.000 2.333 838 Q HA 0.425 4.766 4.340 0.001 0.000 0.267 838 Q C -0.265 175.878 176.000 0.238 0.000 1.012 838 Q CA -0.436 55.568 55.803 0.335 0.000 0.824 838 Q CB 1.855 30.717 28.738 0.208 0.000 1.290 838 Q HN 0.858 nan 8.270 nan 0.000 0.449 839 D N 0.965 121.472 120.400 0.177 0.000 2.356 839 D HA -0.044 4.596 4.640 0.001 0.000 0.258 839 D C 0.191 176.506 176.300 0.025 0.000 1.279 839 D CA -0.271 53.691 54.000 -0.063 0.000 1.016 839 D CB 0.510 41.210 40.800 -0.167 0.000 1.107 839 D HN 0.307 nan 8.370 nan 0.000 0.544 840 D N -0.959 119.431 120.400 -0.017 0.000 2.158 840 D HA -0.063 4.578 4.640 0.001 0.000 0.197 840 D C 1.955 178.242 176.300 -0.021 0.000 0.995 840 D CA 1.845 55.836 54.000 -0.015 0.000 0.846 840 D CB -0.610 40.170 40.800 -0.033 0.000 0.941 840 D HN 0.649 nan 8.370 nan 0.000 0.456 841 G N -1.505 107.257 108.800 -0.063 0.000 3.088 841 G HA2 0.306 4.266 3.960 0.001 0.000 0.212 841 G HA3 0.306 4.266 3.960 0.001 0.000 0.212 841 G C 1.218 176.128 174.900 0.017 0.000 1.173 841 G CA 0.520 45.548 45.100 -0.120 0.000 0.779 841 G HN 0.470 nan 8.290 nan 0.000 0.540 842 G N -1.442 107.424 108.800 0.110 0.000 2.217 842 G HA2 -0.256 3.705 3.960 0.001 0.000 0.246 842 G HA3 -0.256 3.705 3.960 0.001 0.000 0.246 842 G C 0.251 175.353 174.900 0.337 0.000 0.990 842 G CA -0.130 45.092 45.100 0.203 0.000 0.627 842 G HN 0.229 nan 8.290 nan 0.000 0.522 843 W N 2.813 124.103 121.300 -0.018 0.000 2.251 843 W HA 0.523 5.185 4.660 0.003 0.000 0.327 843 W C 1.341 177.957 176.519 0.161 0.000 1.361 843 W CA 0.381 57.679 57.345 -0.079 0.000 1.234 843 W CB 0.183 29.371 29.460 -0.454 0.000 1.212 843 W HN 0.447 nan 8.180 nan 0.000 0.557 844 T N 1.083 115.787 114.554 0.250 0.000 2.897 844 T HA 0.361 4.711 4.350 0.001 0.000 0.278 844 T C -1.860 172.983 174.700 0.237 0.000 0.981 844 T CA -1.835 60.407 62.100 0.236 0.000 0.973 844 T CB 1.763 70.688 68.868 0.096 0.000 1.092 844 T HN 0.039 nan 8.240 nan 0.000 0.543 845 P HA -0.021 nan 4.420 nan 0.000 0.217 845 P C 1.786 179.183 177.300 0.161 0.000 1.150 845 P CA 0.964 64.132 63.100 0.114 0.000 0.832 845 P CB -0.036 31.621 31.700 -0.072 0.000 0.787 846 M N -1.278 118.368 119.600 0.075 0.000 2.159 846 M HA -0.129 4.351 4.480 0.001 0.000 0.263 846 M C 1.750 178.059 176.300 0.016 0.000 1.063 846 M CA 1.791 57.127 55.300 0.059 0.000 1.110 846 M CB -0.432 32.187 32.600 0.032 0.000 1.374 846 M HN -0.150 nan 8.290 nan 0.000 0.411 847 I N -1.356 119.156 120.570 -0.097 0.000 2.315 847 I HA -0.296 3.874 4.170 0.001 0.000 0.248 847 I C 1.831 177.711 176.117 -0.395 0.000 1.117 847 I CA 1.477 62.531 61.300 -0.409 0.000 1.404 847 I CB -0.511 36.989 38.000 -0.834 0.000 1.071 847 I HN 0.474 nan 8.210 nan 0.000 0.419 848 W N 0.887 122.193 121.300 0.010 0.000 2.381 848 W HA -0.144 4.515 4.660 -0.000 0.000 0.301 848 W C 2.779 179.456 176.519 0.263 0.000 1.205 848 W CA 1.102 58.590 57.345 0.240 0.000 1.285 848 W CB -0.180 29.467 29.460 0.311 0.000 1.133 848 W HN 0.045 nan 8.180 nan 0.000 0.521 849 A N -0.729 122.352 122.820 0.436 0.000 2.019 849 A HA -0.158 4.162 4.320 0.001 0.000 0.219 849 A C 1.788 179.539 177.584 0.279 0.000 1.164 849 A CA 2.114 54.385 52.037 0.390 0.000 0.644 849 A CB -1.028 18.133 19.000 0.269 0.000 0.805 849 A HN 0.227 nan 8.150 nan 0.000 0.449 850 T N -0.691 113.953 114.554 0.150 0.000 2.896 850 T HA -0.066 4.284 4.350 0.001 0.000 0.263 850 T C 1.877 176.598 174.700 0.036 0.000 1.050 850 T CA 1.495 63.635 62.100 0.066 0.000 1.140 850 T CB -0.124 68.751 68.868 0.011 0.000 0.877 850 T HN 0.677 nan 8.240 nan 0.000 0.457 851 E N 0.842 121.044 120.200 0.004 0.000 2.118 851 E HA -0.138 4.213 4.350 0.001 0.000 0.195 851 E C 0.505 176.987 176.600 -0.197 0.000 0.992 851 E CA 1.387 57.733 56.400 -0.090 0.000 0.804 851 E CB -0.270 29.393 29.700 -0.062 0.000 0.741 851 E HN 0.646 nan 8.360 nan 0.000 0.458 852 Y N 0.734 121.058 120.300 0.041 0.000 2.683 852 Y HA 0.317 4.867 4.550 0.000 0.000 0.297 852 Y C -0.264 175.362 175.900 -0.456 0.000 1.147 852 Y CA -0.235 57.765 58.100 -0.167 0.000 1.274 852 Y CB -0.139 38.240 38.460 -0.135 0.000 1.143 852 Y HN -0.119 nan 8.280 nan 0.000 0.527 853 K N 0.295 120.626 120.400 -0.115 0.000 3.177 853 K HA -0.240 4.080 4.320 0.001 0.000 0.266 853 K C -1.017 175.526 176.600 -0.096 0.000 0.937 853 K CA 0.495 56.732 56.287 -0.082 0.000 0.702 853 K CB -1.575 30.889 32.500 -0.060 0.000 1.365 853 K HN 0.503 nan 8.250 nan 0.000 0.466 854 H N 0.521 119.675 119.070 0.141 0.000 2.788 854 H HA 0.090 4.647 4.556 0.000 0.000 0.254 854 H C 1.668 177.059 175.328 0.106 0.000 1.541 854 H CA -0.420 55.699 56.048 0.118 0.000 1.295 854 H CB 0.362 30.198 29.762 0.124 0.000 1.592 854 H HN -0.036 nan 8.280 nan 0.000 0.545 855 V N 2.058 122.076 119.914 0.174 0.000 2.231 855 V HA -0.317 3.804 4.120 0.001 0.000 0.248 855 V C 1.620 177.797 176.094 0.137 0.000 1.054 855 V CA 2.063 64.438 62.300 0.126 0.000 1.015 855 V CB -0.079 31.794 31.823 0.083 0.000 0.638 855 V HN 0.549 nan 8.190 nan 0.000 0.444 856 D N -0.443 120.037 120.400 0.133 0.000 2.221 856 D HA -0.144 4.496 4.640 0.001 0.000 0.204 856 D C 1.814 178.282 176.300 0.280 0.000 0.982 856 D CA 0.903 54.987 54.000 0.141 0.000 0.857 856 D CB -0.277 40.531 40.800 0.013 0.000 0.934 856 D HN 0.315 nan 8.370 nan 0.000 0.475 857 L N -0.106 121.279 121.223 0.270 0.000 2.109 857 L HA -0.076 4.264 4.340 0.001 0.000 0.207 857 L C 2.104 179.069 176.870 0.159 0.000 1.086 857 L CA 0.955 55.935 54.840 0.234 0.000 0.760 857 L CB -0.082 42.089 42.059 0.187 0.000 0.910 857 L HN -0.090 nan 8.230 nan 0.000 0.437 858 V N -0.791 119.215 119.914 0.154 0.000 2.548 858 V HA -0.238 3.883 4.120 0.001 0.000 0.249 858 V C 2.450 178.602 176.094 0.096 0.000 1.055 858 V CA 1.392 63.759 62.300 0.111 0.000 1.065 858 V CB -0.606 31.278 31.823 0.102 0.000 0.681 858 V HN 0.409 nan 8.190 nan 0.000 0.462 859 K N -0.132 120.337 120.400 0.116 0.000 1.991 859 K HA -0.213 4.108 4.320 0.001 0.000 0.212 859 K C 2.169 178.833 176.600 0.106 0.000 1.049 859 K CA 1.774 58.124 56.287 0.104 0.000 0.932 859 K CB -0.553 32.017 32.500 0.117 0.000 0.717 859 K HN 0.282 nan 8.250 nan 0.000 0.441 860 L N 1.878 123.192 121.223 0.151 0.000 1.990 860 L HA -0.209 4.131 4.340 0.001 0.000 0.213 860 L C 2.033 178.918 176.870 0.026 0.000 1.072 860 L CA 1.659 56.556 54.840 0.095 0.000 0.755 860 L CB -0.553 41.521 42.059 0.025 0.000 0.889 860 L HN 0.178 nan 8.230 nan 0.000 0.432 861 L N -1.392 119.847 121.223 0.026 0.000 2.079 861 L HA -0.257 4.083 4.340 0.001 0.000 0.210 861 L C 2.547 179.428 176.870 0.018 0.000 1.081 861 L CA 1.245 56.092 54.840 0.011 0.000 0.752 861 L CB -0.577 41.496 42.059 0.024 0.000 0.896 861 L HN 0.376 nan 8.230 nan 0.000 0.433 862 L N -0.348 120.895 121.223 0.034 0.000 1.973 862 L HA -0.188 4.153 4.340 0.001 0.000 0.208 862 L C 2.716 179.601 176.870 0.024 0.000 1.073 862 L CA 1.653 56.510 54.840 0.030 0.000 0.746 862 L CB -0.701 41.381 42.059 0.037 0.000 0.891 862 L HN 0.382 nan 8.230 nan 0.000 0.433 863 S N -0.762 114.957 115.700 0.031 0.000 2.559 863 S HA -0.143 4.328 4.470 0.001 0.000 0.250 863 S C 1.217 175.824 174.600 0.012 0.000 0.977 863 S CA 1.006 59.222 58.200 0.026 0.000 0.958 863 S CB -0.230 62.994 63.200 0.040 0.000 0.751 863 S HN 0.302 nan 8.310 nan 0.000 0.534 864 K N 0.141 120.543 120.400 0.004 0.000 2.564 864 K HA 0.319 4.640 4.320 0.001 0.000 0.201 864 K C 0.708 177.304 176.600 -0.007 0.000 1.086 864 K CA 0.388 56.670 56.287 -0.009 0.000 1.062 864 K CB 0.589 33.075 32.500 -0.025 0.000 0.849 864 K HN 0.468 nan 8.250 nan 0.000 0.529 865 G N 1.437 110.238 108.800 0.001 0.000 2.226 865 G HA2 -0.198 3.763 3.960 0.001 0.000 0.176 865 G HA3 -0.198 3.763 3.960 0.001 0.000 0.176 865 G C -0.321 174.583 174.900 0.006 0.000 1.042 865 G CA -0.293 44.808 45.100 0.002 0.000 0.732 865 G HN 0.105 nan 8.290 nan 0.000 0.494 866 S N 0.282 115.988 115.700 0.010 0.000 2.513 866 S HA 0.429 4.900 4.470 0.001 0.000 0.276 866 S C 0.010 174.619 174.600 0.015 0.000 1.254 866 S CA -0.294 57.914 58.200 0.013 0.000 1.053 866 S CB 1.717 64.928 63.200 0.017 0.000 0.958 866 S HN 0.365 nan 8.310 nan 0.000 0.491 867 D N 2.994 123.405 120.400 0.017 0.000 2.517 867 D HA 0.106 4.747 4.640 0.001 0.000 0.220 867 D C 1.519 177.829 176.300 0.018 0.000 1.158 867 D CA -0.722 53.288 54.000 0.017 0.000 0.992 867 D CB -0.305 40.506 40.800 0.019 0.000 1.058 867 D HN 0.593 nan 8.370 nan 0.000 0.516 868 I N 0.202 120.782 120.570 0.017 0.000 2.462 868 I HA -0.293 3.877 4.170 0.001 0.000 0.259 868 I C 0.702 176.830 176.117 0.018 0.000 1.156 868 I CA 1.120 62.430 61.300 0.018 0.000 1.417 868 I CB -0.224 37.786 38.000 0.016 0.000 1.088 868 I HN 0.103 nan 8.210 nan 0.000 0.442 869 N N 1.410 120.119 118.700 0.015 0.000 2.398 869 N HA 0.173 4.914 4.740 0.001 0.000 0.188 869 N C 0.673 176.191 175.510 0.013 0.000 1.122 869 N CA 0.238 53.296 53.050 0.013 0.000 0.866 869 N CB 0.178 38.671 38.487 0.010 0.000 0.970 869 N HN 0.332 nan 8.380 nan 0.000 0.462 870 I N 2.422 123.003 120.570 0.019 0.000 2.683 870 I HA -0.048 4.123 4.170 0.001 0.000 0.286 870 I C 0.760 176.891 176.117 0.023 0.000 1.175 870 I CA 0.452 61.768 61.300 0.026 0.000 1.429 870 I CB 0.195 38.218 38.000 0.038 0.000 1.371 870 I HN -0.156 nan 8.210 nan 0.000 0.569 871 R N 4.961 125.475 120.500 0.023 0.000 2.393 871 R HA 0.250 4.590 4.340 0.001 0.000 0.310 871 R C -0.251 176.084 176.300 0.059 0.000 0.968 871 R CA -0.835 55.273 56.100 0.013 0.000 0.867 871 R CB 1.616 31.904 30.300 -0.019 0.000 1.124 871 R HN 0.571 nan 8.270 nan 0.000 0.450 872 D N 1.399 121.863 120.400 0.106 0.000 2.380 872 D HA -0.051 4.590 4.640 0.001 0.000 0.254 872 D C 0.454 176.833 176.300 0.131 0.000 1.288 872 D CA -0.439 53.683 54.000 0.204 0.000 1.008 872 D CB 0.447 41.505 40.800 0.430 0.000 1.099 872 D HN 0.207 nan 8.370 nan 0.000 0.537 873 N N -0.546 118.236 118.700 0.137 0.000 2.666 873 N HA -0.077 4.664 4.740 0.001 0.000 0.194 873 N C -0.078 175.454 175.510 0.038 0.000 1.220 873 N CA 0.457 53.547 53.050 0.067 0.000 0.928 873 N CB -0.024 38.490 38.487 0.046 0.000 0.997 873 N HN 0.505 nan 8.380 nan 0.000 0.447 874 E N -0.128 120.098 120.200 0.044 0.000 3.029 874 E HA 0.068 4.419 4.350 0.001 0.000 0.196 874 E C -0.375 176.149 176.600 -0.127 0.000 0.973 874 E CA -0.135 56.243 56.400 -0.037 0.000 1.242 874 E CB 0.718 30.426 29.700 0.013 0.000 1.056 874 E HN -0.019 nan 8.360 nan 0.000 0.469 875 E N 0.109 120.249 120.200 -0.100 0.000 3.916 875 E HA -0.154 4.196 4.350 0.001 0.000 0.331 875 E C -0.056 176.374 176.600 -0.284 0.000 0.729 875 E CA 0.556 56.857 56.400 -0.165 0.000 1.222 875 E CB -1.198 28.385 29.700 -0.196 0.000 1.633 875 E HN 0.357 nan 8.360 nan 0.000 0.437 876 N N 1.009 119.533 118.700 -0.295 0.000 2.518 876 N HA 0.271 5.011 4.740 0.001 0.000 0.266 876 N C 0.963 176.321 175.510 -0.253 0.000 1.196 876 N CA 0.488 53.216 53.050 -0.537 0.000 0.947 876 N CB 0.853 39.045 38.487 -0.492 0.000 1.098 876 N HN 0.338 nan 8.380 nan 0.000 0.450 877 I N -2.283 118.160 120.570 -0.212 0.000 3.217 877 I HA 0.335 4.506 4.170 0.001 0.000 0.308 877 I C 1.614 177.775 176.117 0.074 0.000 1.091 877 I CA -0.992 60.309 61.300 0.001 0.000 1.013 877 I CB 1.024 39.050 38.000 0.044 0.000 1.250 877 I HN 0.352 nan 8.210 nan 0.000 0.496 878 C N 0.937 120.278 119.300 0.067 0.000 2.401 878 C HA -0.155 4.305 4.460 0.001 0.000 0.276 878 C C 2.508 177.552 174.990 0.091 0.000 1.233 878 C CA 1.419 60.482 59.018 0.076 0.000 1.753 878 C CB -1.284 26.477 27.740 0.035 0.000 2.029 878 C HN 0.812 nan 8.230 nan 0.000 0.478 879 L N 0.427 121.689 121.223 0.065 0.000 2.043 879 L HA -0.166 4.174 4.340 0.001 0.000 0.212 879 L C 2.271 179.133 176.870 -0.014 0.000 1.075 879 L CA 2.301 57.153 54.840 0.019 0.000 0.752 879 L CB -1.279 40.733 42.059 -0.079 0.000 0.891 879 L HN 0.462 nan 8.230 nan 0.000 0.432 880 H N -2.427 116.556 119.070 -0.144 0.000 2.353 880 H HA -0.220 4.336 4.556 0.001 0.000 0.298 880 H C 1.851 177.006 175.328 -0.289 0.000 1.103 880 H CA 2.649 58.534 56.048 -0.272 0.000 1.293 880 H CB -0.518 28.935 29.762 -0.514 0.000 1.372 880 H HN 0.471 nan 8.280 nan 0.000 0.501 881 W N 0.033 121.389 121.300 0.093 0.000 2.476 881 W HA 0.090 4.750 4.660 0.000 0.000 0.281 881 W C 2.730 179.297 176.519 0.079 0.000 1.230 881 W CA 0.653 58.019 57.345 0.036 0.000 1.287 881 W CB -0.115 29.206 29.460 -0.233 0.000 1.108 881 W HN 0.133 nan 8.180 nan 0.000 0.567 882 A N 0.705 123.661 122.820 0.226 0.000 1.933 882 A HA -0.109 4.212 4.320 0.001 0.000 0.218 882 A C 2.049 179.718 177.584 0.141 0.000 1.175 882 A CA 2.287 54.417 52.037 0.155 0.000 0.628 882 A CB -1.120 17.953 19.000 0.122 0.000 0.814 882 A HN 0.201 nan 8.150 nan 0.000 0.444 883 A N -1.215 121.705 122.820 0.166 0.000 1.854 883 A HA 0.034 4.354 4.320 0.001 0.000 0.214 883 A C 2.042 179.705 177.584 0.132 0.000 1.192 883 A CA 1.448 53.573 52.037 0.147 0.000 0.611 883 A CB -0.783 18.348 19.000 0.217 0.000 0.832 883 A HN 0.651 nan 8.150 nan 0.000 0.442 884 F N 1.080 121.059 119.950 0.048 0.000 2.120 884 F HA -0.192 4.335 4.527 0.000 0.000 0.300 884 F C 2.726 178.593 175.800 0.111 0.000 1.095 884 F CA 1.926 59.980 58.000 0.090 0.000 1.249 884 F CB -0.272 38.833 39.000 0.175 0.000 0.995 884 F HN 0.256 nan 8.300 nan 0.000 0.480 885 S N -0.685 115.140 115.700 0.209 0.000 2.357 885 S HA 0.109 4.580 4.470 0.001 0.000 0.221 885 S C 1.827 176.396 174.600 -0.051 0.000 1.031 885 S CA 1.695 59.930 58.200 0.058 0.000 0.982 885 S CB -0.634 62.641 63.200 0.125 0.000 0.853 885 S HN 0.918 nan 8.310 nan 0.000 0.458 886 G N -0.509 108.271 108.800 -0.033 0.000 2.211 886 G HA2 -0.231 3.730 3.960 0.001 0.000 0.201 886 G HA3 -0.231 3.730 3.960 0.001 0.000 0.201 886 G C 0.414 175.279 174.900 -0.058 0.000 0.997 886 G CA 0.001 45.057 45.100 -0.073 0.000 0.652 886 G HN 0.886 nan 8.290 nan 0.000 0.500 887 C N 3.457 122.743 119.300 -0.022 0.000 2.667 887 C HA 0.464 4.925 4.460 0.001 0.000 0.385 887 C C 2.607 177.584 174.990 -0.022 0.000 1.299 887 C CA 0.315 59.325 59.018 -0.013 0.000 1.554 887 C CB -1.182 26.564 27.740 0.010 0.000 2.275 887 C HN 1.087 nan 8.230 nan 0.000 0.588 888 V N 3.838 123.726 119.914 -0.043 0.000 2.295 888 V HA -0.100 4.020 4.120 0.001 0.000 0.246 888 V C 2.114 178.201 176.094 -0.012 0.000 1.049 888 V CA 2.161 64.428 62.300 -0.054 0.000 1.024 888 V CB -0.692 31.091 31.823 -0.067 0.000 0.648 888 V HN 0.766 nan 8.190 nan 0.000 0.447 889 D N 0.891 121.291 120.400 0.001 0.000 2.172 889 D HA -0.191 4.449 4.640 0.001 0.000 0.196 889 D C 2.171 178.490 176.300 0.032 0.000 0.999 889 D CA 2.299 56.309 54.000 0.017 0.000 0.856 889 D CB -0.208 40.605 40.800 0.022 0.000 0.934 889 D HN 0.541 nan 8.370 nan 0.000 0.453 890 I N 0.873 121.466 120.570 0.037 0.000 2.406 890 I HA -0.140 4.030 4.170 0.001 0.000 0.249 890 I C 2.529 178.680 176.117 0.057 0.000 1.122 890 I CA 0.617 61.949 61.300 0.052 0.000 1.431 890 I CB -0.140 37.895 38.000 0.059 0.000 1.087 890 I HN -0.090 nan 8.210 nan 0.000 0.424 891 A N 0.870 123.725 122.820 0.058 0.000 1.929 891 A HA -0.163 4.157 4.320 0.001 0.000 0.216 891 A C 2.409 180.049 177.584 0.093 0.000 1.176 891 A CA 1.807 53.902 52.037 0.097 0.000 0.628 891 A CB -0.889 18.179 19.000 0.113 0.000 0.816 891 A HN 0.424 nan 8.150 nan 0.000 0.444 892 E N 0.337 120.572 120.200 0.058 0.000 2.051 892 E HA -0.158 4.192 4.350 0.001 0.000 0.192 892 E C 1.868 178.494 176.600 0.043 0.000 0.991 892 E CA 1.474 57.902 56.400 0.048 0.000 0.799 892 E CB -0.825 28.891 29.700 0.027 0.000 0.748 892 E HN 0.666 nan 8.360 nan 0.000 0.449 893 I N 0.197 120.792 120.570 0.041 0.000 2.226 893 I HA -0.219 3.951 4.170 0.001 0.000 0.245 893 I C 2.774 178.913 176.117 0.037 0.000 1.100 893 I CA 1.164 62.487 61.300 0.039 0.000 1.374 893 I CB -0.165 37.861 38.000 0.044 0.000 1.057 893 I HN 0.252 nan 8.210 nan 0.000 0.413 894 L N 0.093 121.341 121.223 0.043 0.000 2.131 894 L HA -0.225 4.115 4.340 0.001 0.000 0.210 894 L C 2.456 179.338 176.870 0.019 0.000 1.092 894 L CA 1.246 56.106 54.840 0.034 0.000 0.759 894 L CB -0.429 41.654 42.059 0.040 0.000 0.903 894 L HN 0.323 nan 8.230 nan 0.000 0.435 895 L N -0.510 120.726 121.223 0.022 0.000 2.068 895 L HA -0.071 4.269 4.340 0.001 0.000 0.204 895 L C 2.752 179.626 176.870 0.006 0.000 1.076 895 L CA 0.897 55.739 54.840 0.003 0.000 0.753 895 L CB -0.664 41.403 42.059 0.013 0.000 0.910 895 L HN 0.174 nan 8.230 nan 0.000 0.439 896 A N 0.119 122.949 122.820 0.016 0.000 2.234 896 A HA -0.079 4.241 4.320 0.001 0.000 0.216 896 A C 1.954 179.546 177.584 0.013 0.000 1.167 896 A CA 1.513 53.558 52.037 0.015 0.000 0.698 896 A CB -0.543 18.468 19.000 0.019 0.000 0.779 896 A HN 0.409 nan 8.150 nan 0.000 0.475 897 A N -2.452 120.376 122.820 0.013 0.000 2.460 897 A HA 0.510 4.830 4.320 0.001 0.000 0.258 897 A C 1.266 178.854 177.584 0.007 0.000 1.300 897 A CA 1.323 53.368 52.037 0.012 0.000 0.913 897 A CB -0.867 18.143 19.000 0.017 0.000 1.031 897 A HN 1.593 nan 8.150 nan 0.000 0.512 898 K N -1.709 118.692 120.400 0.002 0.000 3.230 898 K HA -0.218 4.102 4.320 0.001 0.000 0.285 898 K C 0.369 176.965 176.600 -0.008 0.000 1.196 898 K CA 0.920 57.206 56.287 -0.002 0.000 0.838 898 K CB -3.412 29.089 32.500 0.002 0.000 1.262 898 K HN 1.234 nan 8.250 nan 0.000 0.492 899 C N 2.146 121.437 119.300 -0.014 0.000 2.637 899 C HA 0.405 4.866 4.460 0.001 0.000 0.418 899 C C 0.549 175.511 174.990 -0.048 0.000 1.319 899 C CA 0.054 59.059 59.018 -0.023 0.000 1.949 899 C CB 0.188 27.914 27.740 -0.023 0.000 2.639 899 C HN 0.685 nan 8.230 nan 0.000 0.594 900 D N 3.811 124.188 120.400 -0.038 0.000 2.382 900 D HA -0.018 4.623 4.640 0.001 0.000 0.259 900 D C 0.947 177.162 176.300 -0.142 0.000 1.224 900 D CA 0.359 54.332 54.000 -0.044 0.000 0.894 900 D CB 0.580 41.380 40.800 0.000 0.000 1.127 900 D HN 0.701 nan 8.370 nan 0.000 0.487 901 L N 4.435 125.517 121.223 -0.235 0.000 2.376 901 L HA -0.098 4.243 4.340 0.001 0.000 0.219 901 L C 1.133 177.577 176.870 -0.711 0.000 1.133 901 L CA 0.757 55.273 54.840 -0.540 0.000 0.816 901 L CB -0.047 41.635 42.059 -0.629 0.000 0.933 901 L HN 0.519 nan 8.230 nan 0.000 0.449 902 H N -1.258 117.719 119.070 -0.156 0.000 2.674 902 H HA 0.303 4.859 4.556 0.001 0.000 0.274 902 H C 0.771 176.071 175.328 -0.047 0.000 1.121 902 H CA 0.061 56.044 56.048 -0.108 0.000 1.132 902 H CB 0.204 29.923 29.762 -0.072 0.000 1.606 902 H HN 0.193 nan 8.280 nan 0.000 0.558 903 A N 2.117 124.958 122.820 0.034 0.000 2.531 903 A HA 0.298 4.619 4.320 0.001 0.000 0.236 903 A C 0.794 178.496 177.584 0.196 0.000 1.062 903 A CA 0.079 52.178 52.037 0.104 0.000 0.760 903 A CB 0.068 19.145 19.000 0.128 0.000 0.995 903 A HN 0.222 nan 8.150 nan 0.000 0.501 904 V N 1.266 121.261 119.914 0.133 0.000 2.789 904 V HA 0.680 4.801 4.120 0.001 0.000 0.311 904 V C -0.232 175.827 176.094 -0.058 0.000 1.073 904 V CA -0.796 61.589 62.300 0.141 0.000 0.921 904 V CB 1.522 33.387 31.823 0.069 0.000 1.009 904 V HN 1.138 nan 8.190 nan 0.000 0.426 905 N N 3.057 121.662 118.700 -0.159 0.000 2.328 905 N HA 0.240 4.980 4.740 0.001 0.000 0.277 905 N C 0.780 176.145 175.510 -0.241 0.000 1.286 905 N CA -0.023 52.836 53.050 -0.318 0.000 0.949 905 N CB 0.182 38.408 38.487 -0.434 0.000 1.136 905 N HN 0.647 nan 8.380 nan 0.000 0.550 906 I N -0.794 119.573 120.570 -0.339 0.000 2.502 906 I HA -0.234 3.937 4.170 0.001 0.000 0.258 906 I C 1.067 176.969 176.117 -0.358 0.000 1.172 906 I CA 1.544 62.629 61.300 -0.359 0.000 1.430 906 I CB -0.612 37.128 38.000 -0.434 0.000 1.086 906 I HN 0.492 nan 8.210 nan 0.000 0.440 907 H N -0.134 118.892 119.070 -0.073 0.000 2.551 907 H HA 0.395 4.951 4.556 0.000 0.000 0.271 907 H C 1.691 176.961 175.328 -0.097 0.000 0.984 907 H CA 0.543 56.548 56.048 -0.071 0.000 1.164 907 H CB -0.126 29.596 29.762 -0.067 0.000 1.437 907 H HN 0.328 nan 8.280 nan 0.000 0.550 908 G N 1.630 110.405 108.800 -0.042 0.000 2.147 908 G HA2 -0.230 3.730 3.960 0.001 0.000 0.244 908 G HA3 -0.230 3.730 3.960 0.001 0.000 0.244 908 G C -0.625 174.197 174.900 -0.131 0.000 1.005 908 G CA 0.063 45.124 45.100 -0.064 0.000 0.713 908 G HN 0.287 nan 8.290 nan 0.000 0.515 909 D N 0.858 121.209 120.400 -0.081 0.000 2.264 909 D HA 0.549 5.189 4.640 0.001 0.000 0.250 909 D C 0.991 177.369 176.300 0.130 0.000 1.113 909 D CA 0.631 54.572 54.000 -0.099 0.000 0.871 909 D CB 1.534 42.353 40.800 0.031 0.000 1.167 909 D HN 0.479 nan 8.370 nan 0.000 0.447 910 S N 1.756 117.588 115.700 0.220 0.000 2.730 910 S HA 0.450 4.921 4.470 0.001 0.000 0.284 910 S C -1.916 172.575 174.600 -0.183 0.000 1.153 910 S CA -1.153 57.086 58.200 0.065 0.000 0.995 910 S CB 1.896 65.168 63.200 0.119 0.000 1.058 910 S HN 0.042 nan 8.310 nan 0.000 0.552 911 P HA -0.082 nan 4.420 nan 0.000 0.215 911 P C 1.638 178.934 177.300 -0.006 0.000 1.153 911 P CA 0.622 63.453 63.100 -0.448 0.000 0.853 911 P CB -0.044 31.184 31.700 -0.787 0.000 0.788 912 L N -1.533 119.624 121.223 -0.110 0.000 2.191 912 L HA -0.177 4.164 4.340 0.001 0.000 0.212 912 L C 2.293 179.197 176.870 0.057 0.000 1.103 912 L CA 1.906 56.834 54.840 0.146 0.000 0.769 912 L CB -1.154 40.894 42.059 -0.018 0.000 0.908 912 L HN 0.097 nan 8.230 nan 0.000 0.438 913 H N -0.593 118.491 119.070 0.023 0.000 2.321 913 H HA -0.098 4.458 4.556 0.001 0.000 0.300 913 H C 2.308 177.672 175.328 0.060 0.000 1.087 913 H CA 2.317 58.389 56.048 0.040 0.000 1.319 913 H CB 0.045 29.829 29.762 0.037 0.000 1.379 913 H HN 0.390 nan 8.280 nan 0.000 0.501 914 I N 0.496 121.185 120.570 0.198 0.000 2.133 914 I HA -0.200 3.971 4.170 0.001 0.000 0.238 914 I C 2.860 179.050 176.117 0.121 0.000 1.074 914 I CA 0.941 62.341 61.300 0.167 0.000 1.342 914 I CB -0.410 37.681 38.000 0.152 0.000 1.053 914 I HN 0.107 nan 8.210 nan 0.000 0.404 915 A N 0.691 123.579 122.820 0.115 0.000 2.042 915 A HA -0.253 4.067 4.320 0.001 0.000 0.222 915 A C 2.398 179.980 177.584 -0.004 0.000 1.167 915 A CA 2.233 54.280 52.037 0.018 0.000 0.649 915 A CB -0.764 18.210 19.000 -0.043 0.000 0.809 915 A HN 0.510 nan 8.150 nan 0.000 0.457 916 A N -1.066 121.778 122.820 0.039 0.000 1.887 916 A HA 0.051 4.372 4.320 0.001 0.000 0.212 916 A C 2.205 179.827 177.584 0.063 0.000 1.198 916 A CA 1.093 53.154 52.037 0.040 0.000 0.628 916 A CB -0.404 18.619 19.000 0.038 0.000 0.847 916 A HN 0.466 nan 8.150 nan 0.000 0.449 917 R N -0.132 120.418 120.500 0.084 0.000 2.096 917 R HA -0.109 4.231 4.340 0.001 0.000 0.235 917 R C 0.861 177.191 176.300 0.050 0.000 1.127 917 R CA 1.491 57.643 56.100 0.086 0.000 0.968 917 R CB -0.039 30.330 30.300 0.116 0.000 0.861 917 R HN 0.377 nan 8.270 nan 0.000 0.440 918 E N 0.290 120.500 120.200 0.016 0.000 2.476 918 E HA -0.076 4.274 4.350 0.001 0.000 0.191 918 E C -0.099 176.466 176.600 -0.060 0.000 1.064 918 E CA -0.082 56.278 56.400 -0.068 0.000 0.866 918 E CB -0.312 29.266 29.700 -0.203 0.000 0.952 918 E HN 0.362 nan 8.360 nan 0.000 0.492 919 N N 2.197 120.892 118.700 -0.009 0.000 2.725 919 N HA -0.186 4.554 4.740 0.001 0.000 0.251 919 N C -0.906 174.606 175.510 0.003 0.000 1.031 919 N CA 0.260 53.320 53.050 0.016 0.000 0.720 919 N CB -0.360 38.143 38.487 0.027 0.000 0.930 919 N HN 0.026 nan 8.380 nan 0.000 0.543 920 R N 1.916 122.392 120.500 -0.039 0.000 2.870 920 R HA 0.039 4.379 4.340 0.001 0.000 0.254 920 R C 1.006 177.271 176.300 -0.058 0.000 1.392 920 R CA -0.415 55.648 56.100 -0.061 0.000 1.322 920 R CB -0.618 29.608 30.300 -0.122 0.000 1.205 920 R HN 0.370 nan 8.270 nan 0.000 0.597 921 Y N 3.232 123.474 120.300 -0.096 0.000 1.940 921 Y HA -0.404 4.147 4.550 0.000 0.000 0.250 921 Y C 1.574 177.397 175.900 -0.128 0.000 1.132 921 Y CA 2.343 60.389 58.100 -0.091 0.000 1.079 921 Y CB 0.070 38.493 38.460 -0.060 0.000 0.940 921 Y HN 0.446 nan 8.280 nan 0.000 0.490 922 D N -0.710 119.734 120.400 0.074 0.000 2.218 922 D HA -0.300 4.341 4.640 0.001 0.000 0.194 922 D C 2.337 178.484 176.300 -0.255 0.000 1.007 922 D CA 1.819 55.782 54.000 -0.062 0.000 0.879 922 D CB -0.804 39.996 40.800 -0.001 0.000 0.918 922 D HN 0.436 nan 8.370 nan 0.000 0.449 923 C N 0.080 119.184 119.300 -0.326 0.000 2.473 923 C HA -0.080 4.380 4.460 0.001 0.000 0.279 923 C C 2.883 177.383 174.990 -0.817 0.000 1.250 923 C CA 0.487 59.140 59.018 -0.608 0.000 1.713 923 C CB -0.977 26.420 27.740 -0.571 0.000 2.066 923 C HN 0.234 nan 8.230 nan 0.000 0.474 924 V N 0.485 120.065 119.914 -0.557 0.000 2.546 924 V HA -0.154 3.966 4.120 0.001 0.000 0.254 924 V C 2.155 178.044 176.094 -0.342 0.000 1.076 924 V CA 2.241 64.308 62.300 -0.387 0.000 1.087 924 V CB -0.308 31.358 31.823 -0.261 0.000 0.674 924 V HN 0.478 nan 8.190 nan 0.000 0.470 925 V N -0.215 119.440 119.914 -0.431 0.000 2.346 925 V HA -0.139 3.981 4.120 0.001 0.000 0.244 925 V C 2.372 178.353 176.094 -0.188 0.000 1.037 925 V CA 1.955 64.058 62.300 -0.328 0.000 1.029 925 V CB -0.448 31.156 31.823 -0.365 0.000 0.663 925 V HN 0.633 nan 8.190 nan 0.000 0.454 926 L N 0.129 121.224 121.223 -0.213 0.000 2.013 926 L HA -0.188 4.153 4.340 0.001 0.000 0.212 926 L C 2.238 179.151 176.870 0.072 0.000 1.073 926 L CA 2.146 56.932 54.840 -0.089 0.000 0.753 926 L CB -0.933 41.053 42.059 -0.122 0.000 0.890 926 L HN 0.294 nan 8.230 nan 0.000 0.432 927 F N -0.697 119.179 119.950 -0.124 0.000 2.069 927 F HA -0.287 4.240 4.527 0.000 0.000 0.298 927 F C 2.357 178.083 175.800 -0.123 0.000 1.113 927 F CA 1.049 58.968 58.000 -0.135 0.000 1.214 927 F CB -0.406 38.500 39.000 -0.156 0.000 0.978 927 F HN 0.114 nan 8.300 nan 0.000 0.474 928 L N -0.635 120.635 121.223 0.078 0.000 2.131 928 L HA -0.227 4.114 4.340 0.001 0.000 0.210 928 L C 2.507 179.373 176.870 -0.006 0.000 1.092 928 L CA 1.072 55.913 54.840 0.000 0.000 0.759 928 L CB -0.677 41.349 42.059 -0.054 0.000 0.903 928 L HN 0.110 nan 8.230 nan 0.000 0.435 929 S N -0.422 115.276 115.700 -0.004 0.000 2.507 929 S HA -0.043 4.427 4.470 0.001 0.000 0.235 929 S C 1.620 176.224 174.600 0.007 0.000 0.988 929 S CA 0.648 58.845 58.200 -0.006 0.000 0.944 929 S CB -0.097 63.095 63.200 -0.013 0.000 0.762 929 S HN 0.286 nan 8.310 nan 0.000 0.526 930 R N 1.408 121.918 120.500 0.017 0.000 2.546 930 R HA 0.241 4.582 4.340 0.001 0.000 0.320 930 R C -0.612 175.686 176.300 -0.002 0.000 1.021 930 R CA -0.089 56.014 56.100 0.004 0.000 1.088 930 R CB -0.597 29.701 30.300 -0.003 0.000 1.278 930 R HN 0.298 nan 8.270 nan 0.000 0.557 931 D N 0.618 121.021 120.400 0.005 0.000 2.848 931 D HA -0.151 4.489 4.640 0.001 0.000 0.245 931 D C -0.731 175.602 176.300 0.055 0.000 1.122 931 D CA 0.693 54.706 54.000 0.022 0.000 0.769 931 D CB -1.111 39.706 40.800 0.029 0.000 1.025 931 D HN 0.002 nan 8.370 nan 0.000 0.423 932 S N 0.369 116.073 115.700 0.006 0.000 2.513 932 S HA 0.062 4.532 4.470 0.001 0.000 0.276 932 S C 0.078 174.733 174.600 0.091 0.000 1.254 932 S CA -0.575 57.617 58.200 -0.012 0.000 1.053 932 S CB 1.283 64.380 63.200 -0.172 0.000 0.958 932 S HN 0.192 nan 8.310 nan 0.000 0.491 933 D N 4.105 124.650 120.400 0.242 0.000 2.402 933 D HA -0.011 4.629 4.640 0.001 0.000 0.268 933 D C 1.163 177.461 176.300 -0.003 0.000 1.294 933 D CA 0.088 54.134 54.000 0.078 0.000 0.945 933 D CB 0.550 41.373 40.800 0.038 0.000 1.112 933 D HN 0.332 nan 8.370 nan 0.000 0.517 934 V N 3.348 123.242 119.914 -0.033 0.000 2.809 934 V HA -0.160 3.960 4.120 0.001 0.000 0.256 934 V C 2.388 178.444 176.094 -0.064 0.000 1.080 934 V CA 1.897 64.153 62.300 -0.073 0.000 1.102 934 V CB -0.706 31.072 31.823 -0.074 0.000 0.705 934 V HN 0.724 nan 8.190 nan 0.000 0.475 935 T N -2.044 112.489 114.554 -0.035 0.000 3.107 935 T HA 0.165 4.515 4.350 0.001 0.000 0.249 935 T C 0.604 175.310 174.700 0.012 0.000 1.096 935 T CA -0.193 61.898 62.100 -0.015 0.000 1.012 935 T CB -0.170 68.689 68.868 -0.015 0.000 0.977 935 T HN 0.209 nan 8.240 nan 0.000 0.527 936 L N 2.808 124.043 121.223 0.022 0.000 2.500 936 L HA 0.554 4.895 4.340 0.001 0.000 0.272 936 L C 0.256 177.241 176.870 0.192 0.000 1.149 936 L CA -0.183 54.711 54.840 0.089 0.000 0.897 936 L CB -0.708 41.423 42.059 0.120 0.000 1.178 936 L HN 0.338 nan 8.230 nan 0.000 0.473 937 K N 3.498 123.988 120.400 0.150 0.000 2.087 937 K HA 0.600 4.921 4.320 0.001 0.000 0.255 937 K C -0.093 176.569 176.600 0.103 0.000 0.988 937 K CA 0.006 56.388 56.287 0.157 0.000 0.915 937 K CB 0.213 32.761 32.500 0.080 0.000 1.043 937 K HN 0.937 nan 8.250 nan 0.000 0.457 938 N N -0.676 118.018 118.700 -0.010 0.000 2.867 938 N HA 0.229 4.969 4.740 0.001 0.000 0.326 938 N C 0.296 175.776 175.510 -0.050 0.000 1.355 938 N CA -0.558 52.406 53.050 -0.144 0.000 0.830 938 N CB 0.532 38.793 38.487 -0.377 0.000 1.152 938 N HN 0.454 nan 8.380 nan 0.000 0.569 939 K N -0.956 119.419 120.400 -0.042 0.000 2.569 939 K HA 0.072 4.392 4.320 0.001 0.000 0.193 939 K C 0.397 176.998 176.600 0.001 0.000 1.026 939 K CA 0.831 57.115 56.287 -0.006 0.000 1.093 939 K CB -0.230 32.278 32.500 0.014 0.000 0.849 939 K HN 0.746 nan 8.250 nan 0.000 0.509 940 E N -0.100 120.097 120.200 -0.005 0.000 2.641 940 E HA 0.158 4.508 4.350 0.001 0.000 0.224 940 E C 0.912 177.522 176.600 0.017 0.000 0.951 940 E CA 0.409 56.812 56.400 0.005 0.000 1.102 940 E CB 0.151 29.851 29.700 -0.001 0.000 1.091 940 E HN 0.281 nan 8.360 nan 0.000 0.507 941 G N 0.918 109.729 108.800 0.020 0.000 2.162 941 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 941 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 941 G C 0.206 175.143 174.900 0.062 0.000 0.976 941 G CA 0.448 45.569 45.100 0.036 0.000 0.655 941 G HN 0.586 nan 8.290 nan 0.000 0.533 942 E N 1.081 121.326 120.200 0.076 0.000 2.343 942 E HA 0.507 4.857 4.350 0.001 0.000 0.269 942 E C 0.811 177.554 176.600 0.238 0.000 1.047 942 E CA 0.204 56.678 56.400 0.123 0.000 0.874 942 E CB 0.775 30.545 29.700 0.117 0.000 1.033 942 E HN 0.413 nan 8.360 nan 0.000 0.409 943 T N -1.356 113.312 114.554 0.191 0.000 2.944 943 T HA 0.250 4.600 4.350 0.001 0.000 0.284 943 T C -1.835 172.883 174.700 0.029 0.000 1.010 943 T CA -2.060 60.127 62.100 0.145 0.000 1.025 943 T CB 1.406 70.293 68.868 0.032 0.000 1.079 943 T HN 0.165 nan 8.240 nan 0.000 0.516 944 P HA -0.146 nan 4.420 nan 0.000 0.216 944 P C 1.693 178.961 177.300 -0.053 0.000 1.150 944 P CA 0.675 63.607 63.100 -0.281 0.000 0.843 944 P CB -0.016 31.442 31.700 -0.403 0.000 0.787 945 L N 0.215 121.403 121.223 -0.058 0.000 2.131 945 L HA -0.132 4.208 4.340 0.001 0.000 0.210 945 L C 2.277 179.206 176.870 0.098 0.000 1.092 945 L CA 1.818 56.643 54.840 -0.024 0.000 0.759 945 L CB -1.495 40.504 42.059 -0.100 0.000 0.903 945 L HN -0.091 nan 8.230 nan 0.000 0.435 946 Q N -2.007 117.853 119.800 0.100 0.000 2.472 946 Q HA -0.072 4.269 4.340 0.001 0.000 0.208 946 Q C 2.011 178.096 176.000 0.140 0.000 0.958 946 Q CA 1.051 56.935 55.803 0.136 0.000 0.932 946 Q CB -0.090 28.715 28.738 0.111 0.000 1.007 946 Q HN 0.577 nan 8.270 nan 0.000 0.508 947 C N 0.023 119.408 119.300 0.142 0.000 2.735 947 C HA 0.361 4.821 4.460 0.001 0.000 0.271 947 C C 1.365 176.433 174.990 0.129 0.000 1.281 947 C CA -0.693 58.407 59.018 0.136 0.000 1.719 947 C CB -0.624 27.217 27.740 0.168 0.000 2.024 947 C HN 0.450 nan 8.230 nan 0.000 0.566 948 A N 1.637 124.552 122.820 0.159 0.000 2.366 948 A HA 0.498 4.818 4.320 0.001 0.000 0.249 948 A C 0.595 178.278 177.584 0.165 0.000 1.084 948 A CA 0.172 52.315 52.037 0.176 0.000 0.794 948 A CB 0.162 19.309 19.000 0.246 0.000 1.034 948 A HN 0.591 nan 8.150 nan 0.000 0.491 949 S N 0.816 116.580 115.700 0.106 0.000 2.586 949 S HA 0.542 5.012 4.470 0.001 0.000 0.274 949 S C -0.070 174.487 174.600 -0.071 0.000 1.281 949 S CA -0.688 57.522 58.200 0.018 0.000 1.035 949 S CB 0.389 63.590 63.200 0.002 0.000 0.962 949 S HN 0.540 nan 8.310 nan 0.000 0.512 950 L N 2.706 123.775 121.223 -0.257 0.000 2.490 950 L HA 0.123 4.464 4.340 0.001 0.000 0.274 950 L C 0.357 176.939 176.870 -0.479 0.000 1.201 950 L CA 0.035 54.488 54.840 -0.645 0.000 0.869 950 L CB -0.347 41.367 42.059 -0.574 0.000 1.123 950 L HN 0.835 nan 8.230 nan 0.000 0.484 951 N N 0.361 118.672 118.700 -0.648 0.000 2.747 951 N HA -0.167 4.574 4.740 0.001 0.000 0.249 951 N C -0.465 175.059 175.510 0.024 0.000 1.107 951 N CA 0.822 53.753 53.050 -0.197 0.000 0.707 951 N CB -1.492 36.873 38.487 -0.204 0.000 1.054 951 N HN 0.537 nan 8.380 nan 0.000 0.555 952 S N 0.066 115.849 115.700 0.139 0.000 2.646 952 S HA 0.265 4.736 4.470 0.001 0.000 0.276 952 S C 1.495 176.222 174.600 0.213 0.000 1.222 952 S CA -0.813 57.472 58.200 0.142 0.000 1.014 952 S CB 2.020 65.311 63.200 0.152 0.000 0.991 952 S HN 0.079 nan 8.310 nan 0.000 0.533 953 Q N 0.613 120.504 119.800 0.151 0.000 2.112 953 Q HA -0.132 4.208 4.340 0.001 0.000 0.206 953 Q C 2.160 178.377 176.000 0.361 0.000 0.987 953 Q CA 1.450 57.360 55.803 0.179 0.000 0.858 953 Q CB -0.579 28.164 28.738 0.008 0.000 0.905 953 Q HN 0.569 nan 8.270 nan 0.000 0.420 954 V N -0.454 119.648 119.914 0.314 0.000 2.307 954 V HA -0.232 3.888 4.120 0.001 0.000 0.245 954 V C 1.854 178.047 176.094 0.164 0.000 1.045 954 V CA 1.822 64.242 62.300 0.199 0.000 1.024 954 V CB -0.748 31.150 31.823 0.125 0.000 0.651 954 V HN 0.473 nan 8.190 nan 0.000 0.449 955 W N 1.216 122.542 121.300 0.044 0.000 2.318 955 W HA -0.248 4.413 4.660 0.001 0.000 0.313 955 W C 2.701 179.237 176.519 0.028 0.000 1.221 955 W CA 2.194 59.554 57.345 0.025 0.000 1.266 955 W CB -0.295 29.178 29.460 0.022 0.000 1.150 955 W HN 0.176 nan 8.180 nan 0.000 0.496 956 S N 0.666 116.533 115.700 0.279 0.000 2.351 956 S HA -0.276 4.194 4.470 0.001 0.000 0.220 956 S C 2.025 176.575 174.600 -0.083 0.000 1.035 956 S CA 1.931 60.190 58.200 0.098 0.000 1.031 956 S CB -1.373 61.958 63.200 0.219 0.000 0.928 956 S HN 0.430 nan 8.310 nan 0.000 0.433 957 A N 0.879 123.707 122.820 0.013 0.000 2.024 957 A HA 0.014 4.334 4.320 0.001 0.000 0.220 957 A C 2.072 179.567 177.584 -0.149 0.000 1.164 957 A CA 1.090 53.096 52.037 -0.052 0.000 0.643 957 A CB -0.611 18.349 19.000 -0.067 0.000 0.806 957 A HN 0.469 nan 8.150 nan 0.000 0.451 958 L N -1.363 119.738 121.223 -0.203 0.000 2.341 958 L HA -0.093 4.248 4.340 0.001 0.000 0.214 958 L C 2.758 179.440 176.870 -0.314 0.000 1.115 958 L CA 1.300 55.999 54.840 -0.234 0.000 0.820 958 L CB -0.206 41.726 42.059 -0.211 0.000 0.944 958 L HN 0.649 nan 8.230 nan 0.000 0.452 959 Q N 0.071 119.582 119.800 -0.481 0.000 2.134 959 Q HA -0.206 4.134 4.340 0.001 0.000 0.195 959 Q C 2.247 178.072 176.000 -0.291 0.000 0.958 959 Q CA 0.887 56.395 55.803 -0.492 0.000 0.840 959 Q CB 0.031 28.256 28.738 -0.855 0.000 0.918 959 Q HN 0.300 nan 8.270 nan 0.000 0.467 960 M N 0.782 120.233 119.600 -0.248 0.000 2.113 960 M HA -0.239 4.241 4.480 0.001 0.000 0.255 960 M C 2.139 178.368 176.300 -0.118 0.000 1.073 960 M CA 2.545 57.762 55.300 -0.138 0.000 1.091 960 M CB -0.941 31.604 32.600 -0.091 0.000 1.309 960 M HN 0.219 nan 8.290 nan 0.000 0.407 961 S N -0.288 115.335 115.700 -0.129 0.000 2.353 961 S HA -0.188 4.282 4.470 0.001 0.000 0.222 961 S C 2.261 176.802 174.600 -0.098 0.000 1.035 961 S CA 2.968 61.106 58.200 -0.104 0.000 1.025 961 S CB -0.645 62.489 63.200 -0.111 0.000 0.902 961 S HN 0.731 nan 8.310 nan 0.000 0.440 962 K N 1.044 121.370 120.400 -0.124 0.000 2.032 962 K HA 0.129 4.449 4.320 0.001 0.000 0.209 962 K C 2.452 179.004 176.600 -0.079 0.000 1.048 962 K CA 1.951 58.177 56.287 -0.101 0.000 0.927 962 K CB -1.770 30.657 32.500 -0.121 0.000 0.712 962 K HN 0.713 nan 8.250 nan 0.000 0.441 963 A N 0.470 123.237 122.820 -0.088 0.000 1.908 963 A HA 0.001 4.322 4.320 0.001 0.000 0.218 963 A C 2.374 179.929 177.584 -0.048 0.000 1.181 963 A CA 1.768 53.767 52.037 -0.063 0.000 0.627 963 A CB -0.443 18.518 19.000 -0.065 0.000 0.818 963 A HN 0.511 nan 8.150 nan 0.000 0.445 964 L N -0.716 120.476 121.223 -0.052 0.000 2.265 964 L HA -0.095 4.246 4.340 0.001 0.000 0.215 964 L C 2.809 179.658 176.870 -0.035 0.000 1.117 964 L CA 2.495 57.311 54.840 -0.040 0.000 0.782 964 L CB -0.876 41.158 42.059 -0.042 0.000 0.914 964 L HN 0.574 nan 8.230 nan 0.000 0.441 965 Q N -0.797 118.979 119.800 -0.040 0.000 2.084 965 Q HA -0.016 4.325 4.340 0.001 0.000 0.194 965 Q C 2.078 178.060 176.000 -0.029 0.000 0.969 965 Q CA 1.619 57.401 55.803 -0.033 0.000 0.829 965 Q CB -1.825 26.890 28.738 -0.038 0.000 0.904 965 Q HN 0.623 nan 8.270 nan 0.000 0.464 966 D N 0.522 120.904 120.400 -0.031 0.000 2.203 966 D HA 0.115 4.755 4.640 0.001 0.000 0.199 966 D C 1.591 177.879 176.300 -0.020 0.000 0.997 966 D CA 2.048 56.033 54.000 -0.025 0.000 0.863 966 D CB -0.650 40.135 40.800 -0.026 0.000 0.928 966 D HN 1.010 nan 8.370 nan 0.000 0.458 967 S N 0.000 115.687 115.700 -0.021 0.000 2.498 967 S HA 0.000 4.470 4.470 0.001 0.000 0.327 967 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 967 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 967 S HN 0.000 nan 8.310 nan 0.000 0.517