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 2i75_1_A DATA FIRST_RESID 638 DATA SEQUENCE SLRESMIQLA EGLITGTVLT QFDQLYRKKP GMTMSCAKLP QNISKNRYRD DATA SEQUENCE ISPYDATRVI LKGNXDYINA NYINMEIPSX XIINQYIACQ GPLPHTCTDF DATA SEQUENCE WQMTWEQGSS MVVMLTTQVE RGRVKCHQYW PEPTGSSSYG CYQVTCHSEE DATA SEQUENCE GNTAYIFRKM TLFNQEKNES RPLTQIQYIA WPDHGVPDDS SDFLDFVCHV DATA SEQUENCE RNKRAGKEEP VVVHCSAGIG RTGVLITMET AMCLIECNQP VYPLDIVRTM DATA SEQUENCE RDQRAMMIQT PSQYRFVCEA ILKVYE 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 638 S HA 0.000 nan 4.470 nan 0.000 0.327 638 S C 0.000 174.568 174.600 -0.054 0.000 1.055 638 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 638 S CB 0.000 63.205 63.200 0.009 0.000 0.593 639 L N 2.188 123.366 121.223 -0.076 0.000 2.168 639 L HA 0.340 4.689 4.340 0.015 0.000 0.203 639 L C 3.106 179.823 176.870 -0.254 0.000 1.078 639 L CA 1.821 56.559 54.840 -0.171 0.000 0.780 639 L CB -0.817 41.179 42.059 -0.104 0.000 0.939 639 L HN 0.533 nan 8.230 nan 0.000 0.451 640 R N 0.688 121.116 120.500 -0.120 0.000 2.152 640 R HA -0.070 4.279 4.340 0.015 0.000 0.232 640 R C 2.160 178.397 176.300 -0.105 0.000 1.117 640 R CA 1.788 57.836 56.100 -0.086 0.000 0.981 640 R CB -1.933 28.406 30.300 0.065 0.000 0.870 640 R HN 0.555 nan 8.270 nan 0.000 0.451 641 E N 0.733 120.887 120.200 -0.078 0.000 2.072 641 E HA -0.143 4.216 4.350 0.015 0.000 0.190 641 E C 2.317 178.875 176.600 -0.070 0.000 0.982 641 E CA 1.636 58.011 56.400 -0.041 0.000 0.803 641 E CB -0.794 28.909 29.700 0.006 0.000 0.755 641 E HN 0.904 nan 8.360 nan 0.000 0.453 642 S N 0.152 115.748 115.700 -0.174 0.000 2.419 642 S HA -0.132 4.347 4.470 0.015 0.000 0.233 642 S C 2.026 176.456 174.600 -0.284 0.000 1.016 642 S CA 1.681 59.687 58.200 -0.323 0.000 0.974 642 S CB -0.179 62.569 63.200 -0.754 0.000 0.786 642 S HN 0.431 nan 8.310 nan 0.000 0.492 643 M N 0.478 119.883 119.600 -0.325 0.000 2.514 643 M HA 0.334 4.823 4.480 0.015 0.000 0.258 643 M C 1.888 178.098 176.300 -0.149 0.000 1.119 643 M CA 0.492 55.600 55.300 -0.320 0.000 1.111 643 M CB -0.907 31.308 32.600 -0.641 0.000 1.390 643 M HN 0.346 nan 8.290 nan 0.000 0.475 644 I N 0.689 121.202 120.570 -0.094 0.000 2.353 644 I HA -0.239 3.940 4.170 0.015 0.000 0.248 644 I C 3.131 179.238 176.117 -0.016 0.000 1.119 644 I CA 1.509 62.790 61.300 -0.032 0.000 1.417 644 I CB -0.828 37.166 38.000 -0.010 0.000 1.078 644 I HN 0.393 nan 8.210 nan 0.000 0.421 645 Q N 0.923 120.717 119.800 -0.009 0.000 2.079 645 Q HA -0.155 4.194 4.340 0.015 0.000 0.200 645 Q C 2.211 178.225 176.000 0.022 0.000 0.974 645 Q CA 1.796 57.618 55.803 0.031 0.000 0.840 645 Q CB -1.113 27.681 28.738 0.094 0.000 0.898 645 Q HN 0.630 nan 8.270 nan 0.000 0.430 646 L N -0.453 120.761 121.223 -0.014 0.000 2.056 646 L HA -0.011 4.338 4.340 0.015 0.000 0.207 646 L C 2.809 179.661 176.870 -0.031 0.000 1.078 646 L CA 1.343 56.165 54.840 -0.029 0.000 0.749 646 L CB -0.368 41.638 42.059 -0.087 0.000 0.901 646 L HN 0.493 nan 8.230 nan 0.000 0.433 647 A N -0.198 122.601 122.820 -0.034 0.000 1.898 647 A HA -0.204 4.125 4.320 0.015 0.000 0.216 647 A C 2.253 179.833 177.584 -0.007 0.000 1.181 647 A CA 1.829 53.853 52.037 -0.021 0.000 0.620 647 A CB -0.948 18.044 19.000 -0.013 0.000 0.819 647 A HN 0.518 nan 8.150 nan 0.000 0.442 648 E N -0.714 119.487 120.200 0.001 0.000 2.358 648 E HA 0.161 4.520 4.350 0.015 0.000 0.195 648 E C 1.923 178.533 176.600 0.016 0.000 1.010 648 E CA 1.112 57.518 56.400 0.010 0.000 0.856 648 E CB -1.120 28.588 29.700 0.013 0.000 0.795 648 E HN 0.682 nan 8.360 nan 0.000 0.504 649 G N -0.456 108.355 108.800 0.019 0.000 2.551 649 G HA2 0.102 4.071 3.960 0.015 0.000 0.216 649 G HA3 0.102 4.071 3.960 0.015 0.000 0.216 649 G C 1.447 176.365 174.900 0.029 0.000 1.137 649 G CA 0.612 45.732 45.100 0.033 0.000 0.798 649 G HN 0.379 nan 8.290 nan 0.000 0.536 650 L N 0.362 121.590 121.223 0.008 0.000 2.253 650 L HA 0.348 4.697 4.340 0.015 0.000 0.205 650 L C 2.693 179.566 176.870 0.006 0.000 1.078 650 L CA 0.523 55.363 54.840 0.001 0.000 0.805 650 L CB -0.921 41.124 42.059 -0.023 0.000 0.963 650 L HN 0.183 nan 8.230 nan 0.000 0.459 651 I N 0.099 120.672 120.570 0.005 0.000 2.094 651 I HA -0.258 3.921 4.170 0.015 0.000 0.234 651 I C 2.644 178.769 176.117 0.014 0.000 1.063 651 I CA 1.832 63.136 61.300 0.007 0.000 1.328 651 I CB -1.147 36.856 38.000 0.006 0.000 1.058 651 I HN 0.327 nan 8.210 nan 0.000 0.400 652 T N -0.093 114.471 114.554 0.017 0.000 2.718 652 T HA -0.191 4.168 4.350 0.015 0.000 0.266 652 T C 1.746 176.462 174.700 0.026 0.000 1.033 652 T CA 2.589 64.702 62.100 0.022 0.000 1.151 652 T CB -0.979 nan 68.868 nan 0.000 0.853 652 T HN 0.748 nan 8.240 nan 0.000 0.466 653 G N -1.452 107.366 108.800 0.031 0.000 2.132 653 G HA2 -0.197 3.772 3.960 0.015 0.000 0.234 653 G HA3 -0.197 3.772 3.960 0.015 0.000 0.234 653 G C 0.971 175.904 174.900 0.055 0.000 0.989 653 G CA 1.200 46.324 45.100 0.040 0.000 0.676 653 G HN 0.683 nan 8.290 nan 0.000 0.522 654 T N -0.182 114.406 114.554 0.057 0.000 2.976 654 T HA 0.107 4.466 4.350 0.015 0.000 0.257 654 T C 2.719 177.476 174.700 0.094 0.000 1.051 654 T CA 2.320 64.458 62.100 0.063 0.000 1.141 654 T CB -0.061 68.838 68.868 0.051 0.000 0.881 654 T HN 1.031 nan 8.240 nan 0.000 0.461 655 V N 0.103 120.090 119.914 0.121 0.000 2.667 655 V HA 0.130 4.259 4.120 0.015 0.000 0.252 655 V C 2.819 179.087 176.094 0.291 0.000 1.065 655 V CA 1.544 63.970 62.300 0.209 0.000 1.083 655 V CB -1.651 30.297 31.823 0.209 0.000 0.692 655 V HN 0.434 nan 8.190 nan 0.000 0.468 656 L N 0.634 121.985 121.223 0.214 0.000 2.044 656 L HA -0.036 4.313 4.340 0.015 0.000 0.205 656 L C 2.791 179.771 176.870 0.182 0.000 1.075 656 L CA 3.001 57.971 54.840 0.217 0.000 0.747 656 L CB -2.241 39.907 42.059 0.147 0.000 0.903 656 L HN 0.488 nan 8.230 nan 0.000 0.435 657 T N -0.890 113.736 114.554 0.119 0.000 2.624 657 T HA -0.278 4.081 4.350 0.015 0.000 0.268 657 T C 2.050 176.785 174.700 0.059 0.000 1.041 657 T CA 1.730 63.875 62.100 0.075 0.000 1.159 657 T CB -0.377 68.524 68.868 0.055 0.000 0.863 657 T HN 0.696 nan 8.240 nan 0.000 0.434 658 Q N -0.059 119.788 119.800 0.079 0.000 2.119 658 Q HA 0.016 4.365 4.340 0.015 0.000 0.201 658 Q C 2.100 178.100 176.000 -0.001 0.000 0.972 658 Q CA 0.917 56.745 55.803 0.042 0.000 0.847 658 Q CB -0.638 28.143 28.738 0.071 0.000 0.903 658 Q HN 0.560 nan 8.270 nan 0.000 0.433 659 F N 2.769 122.619 119.950 -0.165 0.000 2.095 659 F HA -0.217 4.321 4.527 0.017 0.000 0.298 659 F C 1.370 177.031 175.800 -0.232 0.000 1.104 659 F CA 1.655 59.431 58.000 -0.372 0.000 1.232 659 F CB -0.138 38.501 39.000 -0.602 0.000 0.987 659 F HN 0.033 nan 8.300 nan 0.000 0.475 660 D N -0.248 120.049 120.400 -0.171 0.000 2.309 660 D HA -0.152 4.497 4.640 0.015 0.000 0.212 660 D C 2.153 178.330 176.300 -0.207 0.000 0.968 660 D CA 0.901 54.775 54.000 -0.210 0.000 0.882 660 D CB -0.268 40.504 40.800 -0.048 0.000 0.918 660 D HN 0.534 nan 8.370 nan 0.000 0.503 661 Q N -0.471 119.221 119.800 -0.179 0.000 2.163 661 Q HA 0.008 4.357 4.340 0.015 0.000 0.198 661 Q C 0.642 176.530 176.000 -0.188 0.000 0.954 661 Q CA -0.152 55.568 55.803 -0.139 0.000 0.851 661 Q CB 0.212 28.894 28.738 -0.093 0.000 0.928 661 Q HN 0.196 nan 8.270 nan 0.000 0.459 662 L N 2.082 123.128 121.223 -0.295 0.000 2.514 662 L HA -0.044 4.305 4.340 0.015 0.000 0.280 662 L C -0.315 176.361 176.870 -0.324 0.000 1.223 662 L CA -0.053 54.556 54.840 -0.385 0.000 0.864 662 L CB 0.021 41.807 42.059 -0.455 0.000 1.118 662 L HN 0.068 nan 8.230 nan 0.000 0.494 663 Y N 2.877 123.106 120.300 -0.118 0.000 2.426 663 Y HA 0.334 4.894 4.550 0.015 0.000 0.344 663 Y C 1.134 176.977 175.900 -0.095 0.000 1.256 663 Y CA -0.572 57.473 58.100 -0.090 0.000 1.451 663 Y CB 0.097 38.531 38.460 -0.043 0.000 1.342 663 Y HN 0.593 nan 8.280 nan 0.000 0.600 664 R N 0.491 121.096 120.500 0.174 0.000 2.146 664 R HA 0.207 4.556 4.340 0.015 0.000 0.206 664 R C -0.321 176.098 176.300 0.197 0.000 1.049 664 R CA 0.434 56.599 56.100 0.107 0.000 1.029 664 R CB 0.178 30.485 30.300 0.011 0.000 0.949 664 R HN 0.594 nan 8.270 nan 0.000 0.471 665 K N 1.526 122.038 120.400 0.187 0.000 2.358 665 K HA 0.197 4.526 4.320 0.015 0.000 0.260 665 K C -0.915 175.674 176.600 -0.018 0.000 0.956 665 K CA -0.799 55.595 56.287 0.178 0.000 0.834 665 K CB 2.196 34.766 32.500 0.117 0.000 1.102 665 K HN -0.299 nan 8.250 nan 0.000 0.431 666 K N 4.656 125.017 120.400 -0.064 0.000 2.453 666 K HA 0.031 4.360 4.320 0.015 0.000 0.280 666 K C -2.172 174.200 176.600 -0.379 0.000 1.045 666 K CA -1.175 54.788 56.287 -0.541 0.000 1.059 666 K CB 0.239 32.507 32.500 -0.386 0.000 0.901 666 K HN 0.255 nan 8.250 nan 0.000 0.475 667 P HA 0.081 nan 4.420 nan 0.000 0.267 667 P C 0.326 177.522 177.300 -0.173 0.000 1.209 667 P CA 0.464 63.425 63.100 -0.231 0.000 0.763 667 P CB 0.892 32.465 31.700 -0.211 0.000 0.816 668 G N 2.549 111.283 108.800 -0.110 0.000 2.175 668 G HA2 -0.231 3.738 3.960 0.015 0.000 0.244 668 G HA3 -0.231 3.738 3.960 0.015 0.000 0.244 668 G C 0.124 174.971 174.900 -0.088 0.000 0.982 668 G CA -0.326 44.724 45.100 -0.084 0.000 0.641 668 G HN 0.482 nan 8.290 nan 0.000 0.527 669 M N 2.451 121.979 119.600 -0.120 0.000 2.120 669 M HA 0.306 4.795 4.480 0.015 0.000 0.354 669 M C 0.457 176.778 176.300 0.035 0.000 1.287 669 M CA 0.045 55.264 55.300 -0.135 0.000 1.103 669 M CB 0.879 33.196 32.600 -0.471 0.000 1.623 669 M HN 0.126 nan 8.290 nan 0.000 0.471 670 T N 4.696 119.276 114.554 0.045 0.000 2.919 670 T HA 0.266 4.625 4.350 0.015 0.000 0.302 670 T C 0.557 175.347 174.700 0.149 0.000 1.031 670 T CA 0.127 62.274 62.100 0.078 0.000 1.127 670 T CB 0.499 69.397 68.868 0.050 0.000 0.952 670 T HN 0.661 nan 8.240 nan 0.000 0.540 671 M N 2.101 121.774 119.600 0.121 0.000 3.002 671 M HA 0.120 4.609 4.480 0.015 0.000 0.398 671 M C 0.934 177.277 176.300 0.071 0.000 1.366 671 M CA -0.277 55.093 55.300 0.116 0.000 0.824 671 M CB 0.555 33.211 32.600 0.094 0.000 1.414 671 M HN 0.683 nan 8.290 nan 0.000 0.501 672 S N -2.190 113.543 115.700 0.057 0.000 2.577 672 S HA 0.068 4.547 4.470 0.015 0.000 0.219 672 S C 1.324 175.921 174.600 -0.004 0.000 0.962 672 S CA -0.399 57.814 58.200 0.021 0.000 0.921 672 S CB -0.311 62.899 63.200 0.017 0.000 0.789 672 S HN 0.590 nan 8.310 nan 0.000 0.497 673 C N 1.869 121.177 119.300 0.013 0.000 2.522 673 C HA 0.311 4.780 4.460 0.015 0.000 0.280 673 C C 3.114 177.959 174.990 -0.241 0.000 1.303 673 C CA 0.604 59.592 59.018 -0.050 0.000 1.709 673 C CB -1.298 26.490 27.740 0.080 0.000 2.071 673 C HN 0.733 nan 8.230 nan 0.000 0.492 674 A N 0.633 123.363 122.820 -0.151 0.000 2.139 674 A HA -0.169 4.160 4.320 0.015 0.000 0.221 674 A C 2.018 179.487 177.584 -0.192 0.000 1.159 674 A CA 1.854 53.744 52.037 -0.244 0.000 0.662 674 A CB -0.308 18.744 19.000 0.087 0.000 0.796 674 A HN 0.590 nan 8.150 nan 0.000 0.463 675 K N -1.130 119.196 120.400 -0.124 0.000 2.358 675 K HA 0.389 4.718 4.320 0.015 0.000 0.200 675 K C 0.300 176.846 176.600 -0.090 0.000 1.030 675 K CA -0.295 55.943 56.287 -0.081 0.000 1.097 675 K CB -0.192 32.286 32.500 -0.037 0.000 0.862 675 K HN 0.575 nan 8.250 nan 0.000 0.534 676 L N 2.059 123.205 121.223 -0.128 0.000 2.453 676 L HA 0.122 4.471 4.340 0.015 0.000 0.272 676 L C -1.389 175.417 176.870 -0.105 0.000 1.182 676 L CA -1.674 53.103 54.840 -0.105 0.000 0.858 676 L CB 0.948 42.940 42.059 -0.112 0.000 1.120 676 L HN -0.004 nan 8.230 nan 0.000 0.474 677 P HA -0.270 nan 4.420 nan 0.000 0.218 677 P C 1.283 178.546 177.300 -0.062 0.000 1.154 677 P CA 1.323 64.390 63.100 -0.056 0.000 0.872 677 P CB 0.017 31.694 31.700 -0.038 0.000 0.790 678 Q N -1.519 118.242 119.800 -0.065 0.000 2.172 678 Q HA -0.083 4.266 4.340 0.015 0.000 0.200 678 Q C 1.109 177.065 176.000 -0.073 0.000 0.964 678 Q CA 1.329 57.100 55.803 -0.052 0.000 0.855 678 Q CB -0.856 27.861 28.738 -0.034 0.000 0.918 678 Q HN 0.301 nan 8.270 nan 0.000 0.444 679 N N 0.485 119.088 118.700 -0.162 0.000 2.325 679 N HA 0.078 4.827 4.740 0.015 0.000 0.182 679 N C 1.729 177.100 175.510 -0.233 0.000 1.088 679 N CA 0.250 53.124 53.050 -0.293 0.000 0.879 679 N CB 0.116 38.132 38.487 -0.785 0.000 0.983 679 N HN 0.072 nan 8.380 nan 0.000 0.471 680 I N 1.061 121.545 120.570 -0.143 0.000 2.286 680 I HA -0.162 4.017 4.170 0.015 0.000 0.248 680 I C 2.254 178.364 176.117 -0.011 0.000 1.115 680 I CA 1.503 62.754 61.300 -0.082 0.000 1.392 680 I CB -1.127 36.838 38.000 -0.058 0.000 1.065 680 I HN 0.370 nan 8.210 nan 0.000 0.418 681 S N -0.975 114.731 115.700 0.010 0.000 2.603 681 S HA 0.024 4.503 4.470 0.015 0.000 0.220 681 S C 1.383 176.123 174.600 0.234 0.000 0.967 681 S CA 0.120 58.354 58.200 0.057 0.000 0.920 681 S CB -0.555 62.629 63.200 -0.027 0.000 0.773 681 S HN 0.686 nan 8.310 nan 0.000 0.529 682 K N 1.421 121.944 120.400 0.205 0.000 2.410 682 K HA 0.252 4.581 4.320 0.015 0.000 0.200 682 K C -0.420 176.275 176.600 0.159 0.000 1.023 682 K CA -0.140 56.280 56.287 0.222 0.000 1.149 682 K CB 0.126 32.792 32.500 0.277 0.000 0.859 682 K HN 0.338 nan 8.250 nan 0.000 0.514 683 N N 0.998 119.775 118.700 0.128 0.000 2.362 683 N HA 0.136 4.885 4.740 0.015 0.000 0.298 683 N C 0.175 175.676 175.510 -0.014 0.000 1.048 683 N CA -0.244 52.853 53.050 0.078 0.000 0.858 683 N CB 2.044 40.591 38.487 0.100 0.000 1.218 683 N HN 0.010 nan 8.380 nan 0.000 0.488 684 R N 1.627 122.067 120.500 -0.101 0.000 2.075 684 R HA 0.045 4.394 4.340 0.015 0.000 0.226 684 R C -0.292 175.702 176.300 -0.510 0.000 1.114 684 R CA 1.223 57.121 56.100 -0.337 0.000 0.972 684 R CB 0.241 30.287 30.300 -0.424 0.000 0.869 684 R HN 0.513 nan 8.270 nan 0.000 0.437 685 Y N -1.656 118.653 120.300 0.016 0.000 2.446 685 Y HA 0.221 4.780 4.550 0.014 0.000 0.345 685 Y C 0.940 176.847 175.900 0.011 0.000 0.984 685 Y CA -0.869 57.237 58.100 0.010 0.000 1.058 685 Y CB 1.622 40.083 38.460 0.001 0.000 1.220 685 Y HN -0.292 nan 8.280 nan 0.000 0.455 686 R N 1.053 121.649 120.500 0.160 0.000 2.200 686 R HA -0.125 4.224 4.340 0.015 0.000 0.234 686 R C 0.522 176.869 176.300 0.079 0.000 1.127 686 R CA 2.175 58.329 56.100 0.089 0.000 0.989 686 R CB -1.405 28.933 30.300 0.065 0.000 0.869 686 R HN 1.017 nan 8.270 nan 0.000 0.459 687 D N -0.686 119.770 120.400 0.094 0.000 2.479 687 D HA 0.365 5.014 4.640 0.015 0.000 0.218 687 D C 0.309 176.627 176.300 0.030 0.000 1.177 687 D CA -0.020 54.007 54.000 0.044 0.000 0.830 687 D CB 0.383 41.195 40.800 0.019 0.000 1.014 687 D HN 0.394 nan 8.370 nan 0.000 0.503 688 I N 1.879 122.491 120.570 0.070 0.000 2.428 688 I HA 0.384 4.563 4.170 0.015 0.000 0.279 688 I C -0.586 175.560 176.117 0.048 0.000 1.040 688 I CA -0.544 60.782 61.300 0.044 0.000 1.171 688 I CB 0.514 38.567 38.000 0.088 0.000 1.312 688 I HN -0.072 nan 8.210 nan 0.000 0.470 689 S N 7.385 123.088 115.700 0.005 0.000 2.568 689 S HA 0.687 5.166 4.470 0.015 0.000 0.302 689 S C -2.509 172.058 174.600 -0.055 0.000 1.082 689 S CA -1.219 56.996 58.200 0.024 0.000 1.009 689 S CB 2.234 65.457 63.200 0.039 0.000 1.069 689 S HN 0.395 nan 8.310 nan 0.000 0.500 690 P HA 0.278 nan 4.420 nan 0.000 0.282 690 P C -1.249 176.043 177.300 -0.014 0.000 1.249 690 P CA -0.510 62.543 63.100 -0.077 0.000 0.806 690 P CB 0.187 31.853 31.700 -0.057 0.000 0.984 691 Y N 1.286 121.608 120.300 0.037 0.000 2.632 691 Y HA -0.062 4.497 4.550 0.015 0.000 0.329 691 Y C 1.883 177.811 175.900 0.048 0.000 1.174 691 Y CA 0.665 58.788 58.100 0.039 0.000 1.469 691 Y CB -0.577 37.904 38.460 0.034 0.000 1.242 691 Y HN 0.397 nan 8.280 nan 0.000 0.540 692 D N 2.857 123.391 120.400 0.224 0.000 2.157 692 D HA -0.285 4.364 4.640 0.015 0.000 0.191 692 D C 1.998 178.383 176.300 0.141 0.000 1.004 692 D CA 2.064 56.157 54.000 0.155 0.000 0.854 692 D CB -0.277 40.593 40.800 0.117 0.000 0.936 692 D HN 0.692 nan 8.370 nan 0.000 0.446 693 A N -0.055 122.843 122.820 0.131 0.000 2.019 693 A HA -0.111 4.218 4.320 0.015 0.000 0.219 693 A C 2.039 179.700 177.584 0.128 0.000 1.164 693 A CA 2.314 54.403 52.037 0.086 0.000 0.644 693 A CB -0.369 18.637 19.000 0.010 0.000 0.805 693 A HN 0.397 nan 8.150 nan 0.000 0.449 694 T N -2.575 112.090 114.554 0.185 0.000 3.145 694 T HA 0.261 4.620 4.350 0.015 0.000 0.281 694 T C 0.551 175.353 174.700 0.170 0.000 1.003 694 T CA -0.200 62.041 62.100 0.235 0.000 0.901 694 T CB -0.311 68.708 68.868 0.252 0.000 1.112 694 T HN 0.658 nan 8.240 nan 0.000 0.535 695 R N 0.840 121.393 120.500 0.088 0.000 2.774 695 R HA 0.471 4.820 4.340 0.015 0.000 0.269 695 R C -0.832 175.355 176.300 -0.189 0.000 1.068 695 R CA -0.521 55.540 56.100 -0.066 0.000 1.180 695 R CB 0.244 30.527 30.300 -0.028 0.000 1.077 695 R HN 0.052 nan 8.270 nan 0.000 0.513 696 V N 3.543 123.225 119.914 -0.386 0.000 2.432 696 V HA 0.263 4.392 4.120 0.015 0.000 0.275 696 V C 0.434 176.416 176.094 -0.187 0.000 1.043 696 V CA -0.472 61.546 62.300 -0.471 0.000 0.925 696 V CB 1.061 32.533 31.823 -0.586 0.000 0.985 696 V HN 0.586 nan 8.190 nan 0.000 0.466 697 I N 6.044 126.592 120.570 -0.035 0.000 2.330 697 I HA 0.351 4.530 4.170 0.015 0.000 0.289 697 I C -0.091 176.041 176.117 0.025 0.000 1.001 697 I CA -0.354 60.956 61.300 0.015 0.000 1.193 697 I CB 1.273 39.316 38.000 0.071 0.000 1.345 697 I HN 0.378 nan 8.210 nan 0.000 0.461 698 L N 6.418 127.649 121.223 0.013 0.000 2.417 698 L HA 0.223 4.572 4.340 0.015 0.000 0.268 698 L C 1.250 178.158 176.870 0.063 0.000 1.158 698 L CA -0.306 54.553 54.840 0.033 0.000 0.819 698 L CB 0.486 42.562 42.059 0.027 0.000 1.112 698 L HN 0.589 nan 8.230 nan 0.000 0.458 699 K N 1.365 121.813 120.400 0.081 0.000 2.525 699 K HA -0.003 4.326 4.320 0.015 0.000 0.192 699 K C 1.471 178.116 176.600 0.076 0.000 1.029 699 K CA 0.448 56.784 56.287 0.083 0.000 1.029 699 K CB 0.138 32.698 32.500 0.100 0.000 0.814 699 K HN 0.886 nan 8.250 nan 0.000 0.503 700 G N 0.874 109.720 108.800 0.077 0.000 2.670 700 G HA2 -0.055 3.914 3.960 0.015 0.000 0.215 700 G HA3 -0.055 3.914 3.960 0.015 0.000 0.215 700 G C 0.448 175.385 174.900 0.061 0.000 1.359 700 G CA 0.543 45.687 45.100 0.073 0.000 0.897 700 G HN 0.567 nan 8.290 nan 0.000 0.552 704 Y N 1.556 121.860 120.300 0.007 0.000 2.341 704 Y HA 0.693 5.252 4.550 0.015 0.000 0.337 704 Y C -1.001 174.884 175.900 -0.025 0.000 1.014 704 Y CA -0.967 57.128 58.100 -0.007 0.000 1.111 704 Y CB 1.028 39.488 38.460 0.000 0.000 1.194 704 Y HN 0.151 nan 8.280 nan 0.000 0.462 705 I N 5.747 125.867 120.570 -0.749 0.000 2.802 705 I HA 0.317 4.496 4.170 0.015 0.000 0.298 705 I C -1.267 174.330 176.117 -0.868 0.000 1.176 705 I CA -0.972 59.941 61.300 -0.645 0.000 1.025 705 I CB 1.764 39.567 38.000 -0.328 0.000 1.243 705 I HN 0.647 nan 8.210 nan 0.000 0.424 706 N N 5.920 124.293 118.700 -0.545 0.000 2.466 706 N HA 0.496 5.245 4.740 0.015 0.000 0.263 706 N C -1.266 174.096 175.510 -0.247 0.000 1.178 706 N CA 0.275 53.126 53.050 -0.333 0.000 0.983 706 N CB 0.317 38.734 38.487 -0.117 0.000 1.331 706 N HN 0.681 nan 8.380 nan 0.000 0.500 707 A N 3.204 125.861 122.820 -0.271 0.000 2.547 707 A HA 0.460 4.789 4.320 0.015 0.000 0.298 707 A C -1.341 176.089 177.584 -0.257 0.000 1.062 707 A CA -0.894 50.999 52.037 -0.239 0.000 0.748 707 A CB 0.722 19.552 19.000 -0.282 0.000 1.288 707 A HN 0.613 nan 8.150 nan 0.000 0.396 708 N N 0.264 118.847 118.700 -0.196 0.000 2.238 708 N HA 0.609 5.358 4.740 0.015 0.000 0.302 708 N C -1.439 173.993 175.510 -0.129 0.000 1.072 708 N CA -0.479 52.474 53.050 -0.161 0.000 0.792 708 N CB 1.117 39.592 38.487 -0.020 0.000 1.425 708 N HN 0.561 nan 8.380 nan 0.000 0.478 709 Y N 1.245 121.569 120.300 0.040 0.000 2.620 709 Y HA 0.206 4.765 4.550 0.015 0.000 0.330 709 Y C 0.260 176.214 175.900 0.089 0.000 1.186 709 Y CA 0.190 58.324 58.100 0.057 0.000 1.467 709 Y CB 0.089 38.575 38.460 0.044 0.000 1.262 709 Y HN 0.258 nan 8.280 nan 0.000 0.550 710 I N 4.705 125.436 120.570 0.269 0.000 2.447 710 I HA 0.280 4.459 4.170 0.015 0.000 0.287 710 I C -0.840 175.446 176.117 0.281 0.000 1.023 710 I CA -0.753 60.689 61.300 0.237 0.000 1.083 710 I CB 1.280 39.386 38.000 0.176 0.000 1.245 710 I HN 0.571 nan 8.210 nan 0.000 0.434 711 N N 7.850 126.672 118.700 0.204 0.000 2.372 711 N HA 0.504 5.253 4.740 0.015 0.000 0.285 711 N C -0.994 174.609 175.510 0.155 0.000 1.008 711 N CA -0.615 52.531 53.050 0.160 0.000 0.880 711 N CB 2.313 40.850 38.487 0.083 0.000 1.239 711 N HN 0.386 nan 8.380 nan 0.000 0.484 712 M N 1.184 120.888 119.600 0.174 0.000 2.043 712 M HA 0.285 4.774 4.480 0.015 0.000 0.322 712 M C 0.237 176.595 176.300 0.097 0.000 0.962 712 M CA -0.475 54.918 55.300 0.156 0.000 0.927 712 M CB 0.700 33.440 32.600 0.233 0.000 1.466 712 M HN 0.397 nan 8.290 nan 0.000 0.412 713 E N 3.123 123.366 120.200 0.072 0.000 2.354 713 E HA 0.361 4.720 4.350 0.015 0.000 0.269 713 E C -0.866 175.763 176.600 0.048 0.000 1.036 713 E CA -0.365 56.063 56.400 0.048 0.000 0.876 713 E CB 1.048 30.772 29.700 0.040 0.000 1.009 713 E HN 0.443 nan 8.360 nan 0.000 0.416 714 I N 6.073 126.663 120.570 0.035 0.000 2.354 714 I HA 0.270 4.449 4.170 0.015 0.000 0.286 714 I C -2.085 174.048 176.117 0.026 0.000 1.007 714 I CA -2.679 58.640 61.300 0.032 0.000 1.167 714 I CB 0.459 38.474 38.000 0.025 0.000 1.320 714 I HN 0.395 nan 8.210 nan 0.000 0.458 715 P HA 0.282 nan 4.420 nan 0.000 0.267 715 P C 0.530 177.842 177.300 0.020 0.000 1.200 715 P CA 0.731 63.847 63.100 0.027 0.000 0.772 715 P CB 0.358 32.078 31.700 0.034 0.000 0.855 720 I N 4.685 125.245 120.570 -0.017 0.000 2.405 720 I HA 0.330 4.509 4.170 0.015 0.000 0.280 720 I C -0.177 175.918 176.117 -0.036 0.000 1.027 720 I CA -0.548 60.747 61.300 -0.009 0.000 1.161 720 I CB 1.189 39.184 38.000 -0.008 0.000 1.300 720 I HN 0.413 nan 8.210 nan 0.000 0.463 721 N N 6.724 125.403 118.700 -0.036 0.000 2.470 721 N HA 0.171 4.920 4.740 0.015 0.000 0.268 721 N C -0.477 174.933 175.510 -0.167 0.000 1.136 721 N CA -0.062 52.902 53.050 -0.144 0.000 0.961 721 N CB 0.999 39.396 38.487 -0.150 0.000 1.067 721 N HN 0.561 nan 8.380 nan 0.000 0.468 722 Q N 2.073 121.722 119.800 -0.252 0.000 2.256 722 Q HA 0.469 4.818 4.340 0.015 0.000 0.257 722 Q C -0.959 174.876 176.000 -0.275 0.000 0.936 722 Q CA -0.478 55.241 55.803 -0.140 0.000 0.903 722 Q CB 1.387 30.080 28.738 -0.075 0.000 1.263 722 Q HN 0.490 nan 8.270 nan 0.000 0.440 723 Y N 0.362 120.702 120.300 0.067 0.000 2.581 723 Y HA 0.550 5.108 4.550 0.014 0.000 0.345 723 Y C -0.462 175.485 175.900 0.078 0.000 1.036 723 Y CA -1.022 57.114 58.100 0.061 0.000 1.042 723 Y CB 1.674 40.167 38.460 0.055 0.000 1.289 723 Y HN 0.458 nan 8.280 nan 0.000 0.471 724 I N 2.176 122.871 120.570 0.208 0.000 2.382 724 I HA 0.591 4.770 4.170 0.015 0.000 0.285 724 I C -0.602 175.557 176.117 0.070 0.000 1.007 724 I CA -0.720 60.628 61.300 0.080 0.000 1.142 724 I CB 1.220 39.204 38.000 -0.027 0.000 1.289 724 I HN 0.710 nan 8.210 nan 0.000 0.453 725 A N 6.422 129.264 122.820 0.037 0.000 2.274 725 A HA 0.761 5.090 4.320 0.015 0.000 0.309 725 A C -0.331 177.242 177.584 -0.018 0.000 1.226 725 A CA -0.377 51.671 52.037 0.020 0.000 0.853 725 A CB 0.582 19.579 19.000 -0.004 0.000 1.146 725 A HN 0.923 nan 8.150 nan 0.000 0.518 726 C N 1.638 120.945 119.300 0.011 0.000 3.288 726 C HA 0.787 5.256 4.460 0.015 0.000 0.318 726 C C -0.526 174.476 174.990 0.019 0.000 1.356 726 C CA -0.868 58.137 59.018 -0.022 0.000 1.359 726 C CB 0.878 28.587 27.740 -0.052 0.000 1.688 726 C HN 1.110 nan 8.230 nan 0.000 0.467 727 Q N 1.855 121.637 119.800 -0.028 0.000 2.382 727 Q HA 0.539 4.888 4.340 0.015 0.000 0.229 727 Q C 0.389 176.333 176.000 -0.094 0.000 1.006 727 Q CA 0.135 55.931 55.803 -0.012 0.000 0.916 727 Q CB 0.599 29.320 28.738 -0.028 0.000 1.235 727 Q HN 1.219 nan 8.270 nan 0.000 0.512 728 G N 1.823 110.591 108.800 -0.052 0.000 2.365 728 G HA2 0.293 4.262 3.960 0.015 0.000 0.249 728 G HA3 0.293 4.262 3.960 0.015 0.000 0.249 728 G C -2.354 172.365 174.900 -0.301 0.000 1.288 728 G CA -1.048 43.918 45.100 -0.224 0.000 0.887 728 G HN 0.480 nan 8.290 nan 0.000 0.524 729 P HA 0.006 nan 4.420 nan 0.000 0.263 729 P C 0.240 177.417 177.300 -0.205 0.000 1.175 729 P CA 0.197 63.057 63.100 -0.398 0.000 0.761 729 P CB 0.576 31.932 31.700 -0.574 0.000 0.794 730 L N 6.161 127.229 121.223 -0.258 0.000 2.456 730 L HA 0.225 4.574 4.340 0.015 0.000 0.257 730 L C -1.012 175.656 176.870 -0.337 0.000 1.162 730 L CA -1.822 52.867 54.840 -0.251 0.000 0.808 730 L CB 0.188 42.004 42.059 -0.405 0.000 1.136 730 L HN 0.293 nan 8.230 nan 0.000 0.466 731 P HA -0.212 nan 4.420 nan 0.000 0.216 731 P C 0.982 178.136 177.300 -0.243 0.000 1.154 731 P CA 1.602 64.356 63.100 -0.576 0.000 0.865 731 P CB -0.140 31.401 31.700 -0.266 0.000 0.789 732 H N -2.655 116.331 119.070 -0.139 0.000 2.553 732 H HA 0.201 4.766 4.556 0.015 0.000 0.265 732 H C 0.645 175.966 175.328 -0.012 0.000 0.964 732 H CA 1.376 57.394 56.048 -0.050 0.000 1.156 732 H CB -0.874 28.868 29.762 -0.033 0.000 1.411 732 H HN 0.143 nan 8.280 nan 0.000 0.558 733 T N -2.653 111.658 114.554 -0.404 0.000 3.248 733 T HA 0.201 4.560 4.350 0.015 0.000 0.271 733 T C 1.392 176.010 174.700 -0.136 0.000 1.005 733 T CA -0.201 61.762 62.100 -0.229 0.000 0.902 733 T CB -0.992 67.700 68.868 -0.294 0.000 1.102 733 T HN 0.246 nan 8.240 nan 0.000 0.548 734 C N 1.661 120.916 119.300 -0.075 0.000 2.446 734 C HA -0.022 4.447 4.460 0.015 0.000 0.277 734 C C 2.933 177.988 174.990 0.108 0.000 1.275 734 C CA 1.274 60.270 59.018 -0.036 0.000 1.727 734 C CB -1.080 26.699 27.740 0.066 0.000 2.010 734 C HN 0.692 nan 8.230 nan 0.000 0.486 735 T N 0.797 115.498 114.554 0.244 0.000 2.788 735 T HA -0.145 4.214 4.350 0.015 0.000 0.268 735 T C 1.224 176.037 174.700 0.188 0.000 1.044 735 T CA 1.625 63.930 62.100 0.342 0.000 1.139 735 T CB -0.388 68.678 68.868 0.331 0.000 0.867 735 T HN 0.534 nan 8.240 nan 0.000 0.454 736 D N 0.667 121.118 120.400 0.086 0.000 2.117 736 D HA -0.053 4.596 4.640 0.015 0.000 0.197 736 D C 1.693 177.932 176.300 -0.102 0.000 0.987 736 D CA 0.652 54.651 54.000 -0.002 0.000 0.829 736 D CB -0.522 40.262 40.800 -0.026 0.000 0.961 736 D HN 0.336 nan 8.370 nan 0.000 0.460 737 F N 0.305 120.078 119.950 -0.294 0.000 2.046 737 F HA -0.207 4.329 4.527 0.015 0.000 0.297 737 F C 2.015 177.539 175.800 -0.460 0.000 1.123 737 F CA 1.647 59.346 58.000 -0.502 0.000 1.199 737 F CB -0.640 37.866 39.000 -0.824 0.000 0.972 737 F HN -0.027 nan 8.300 nan 0.000 0.474 738 W N 0.527 121.717 121.300 -0.185 0.000 2.465 738 W HA -0.120 4.549 4.660 0.014 0.000 0.268 738 W C 2.635 178.762 176.519 -0.653 0.000 1.242 738 W CA 0.997 58.135 57.345 -0.345 0.000 1.248 738 W CB -0.561 28.796 29.460 -0.171 0.000 1.118 738 W HN 0.193 nan 8.180 nan 0.000 0.587 739 Q N 0.744 120.313 119.800 -0.385 0.000 2.079 739 Q HA -0.240 4.109 4.340 0.015 0.000 0.200 739 Q C 2.266 178.194 176.000 -0.120 0.000 0.974 739 Q CA 1.731 57.343 55.803 -0.319 0.000 0.840 739 Q CB -0.380 28.361 28.738 0.006 0.000 0.898 739 Q HN 0.358 nan 8.270 nan 0.000 0.430 740 M N -0.119 119.360 119.600 -0.201 0.000 2.080 740 M HA -0.171 4.318 4.480 0.015 0.000 0.260 740 M C 1.750 177.929 176.300 -0.202 0.000 1.068 740 M CA 2.001 57.173 55.300 -0.213 0.000 1.109 740 M CB -0.106 32.285 32.600 -0.348 0.000 1.342 740 M HN 0.186 nan 8.290 nan 0.000 0.405 741 T N 0.072 114.443 114.554 -0.305 0.000 2.746 741 T HA -0.205 4.154 4.350 0.015 0.000 0.267 741 T C 1.326 176.024 174.700 -0.003 0.000 1.039 741 T CA 1.545 63.524 62.100 -0.201 0.000 1.142 741 T CB -0.531 68.219 68.868 -0.197 0.000 0.866 741 T HN 0.656 nan 8.240 nan 0.000 0.444 742 W N 2.201 123.444 121.300 -0.096 0.000 2.354 742 W HA -0.101 4.568 4.660 0.014 0.000 0.315 742 W C 1.848 178.371 176.519 0.008 0.000 1.206 742 W CA 1.295 58.633 57.345 -0.011 0.000 1.290 742 W CB -0.300 29.160 29.460 0.000 0.000 1.152 742 W HN 0.375 nan 8.180 nan 0.000 0.489 743 E N -0.178 120.131 120.200 0.181 0.000 2.110 743 E HA -0.243 4.116 4.350 0.015 0.000 0.193 743 E C 1.942 178.532 176.600 -0.017 0.000 0.988 743 E CA 1.055 57.524 56.400 0.114 0.000 0.804 743 E CB -0.241 29.560 29.700 0.170 0.000 0.745 743 E HN 0.209 nan 8.360 nan 0.000 0.458 744 Q N -0.616 119.167 119.800 -0.028 0.000 2.444 744 Q HA 0.057 4.406 4.340 0.015 0.000 0.206 744 Q C 1.045 176.997 176.000 -0.079 0.000 0.948 744 Q CA 0.718 56.510 55.803 -0.019 0.000 0.946 744 Q CB 0.736 29.491 28.738 0.028 0.000 1.027 744 Q HN 0.406 nan 8.270 nan 0.000 0.513 745 G N 1.225 109.927 108.800 -0.164 0.000 2.198 745 G HA2 -0.269 3.700 3.960 0.015 0.000 0.260 745 G HA3 -0.269 3.700 3.960 0.015 0.000 0.260 745 G C -0.008 174.818 174.900 -0.124 0.000 1.025 745 G CA 0.519 45.495 45.100 -0.206 0.000 0.769 745 G HN 0.286 nan 8.290 nan 0.000 0.507 746 S N -0.277 115.375 115.700 -0.080 0.000 2.576 746 S HA 0.504 4.983 4.470 0.015 0.000 0.276 746 S C 1.311 175.911 174.600 0.001 0.000 1.339 746 S CA 0.319 58.498 58.200 -0.034 0.000 1.039 746 S CB 1.408 64.593 63.200 -0.025 0.000 0.902 746 S HN 1.221 nan 8.310 nan 0.000 0.516 747 S N 0.969 116.680 115.700 0.019 0.000 2.701 747 S HA 0.410 4.889 4.470 0.015 0.000 0.242 747 S C -0.132 174.519 174.600 0.085 0.000 1.025 747 S CA -0.471 57.762 58.200 0.055 0.000 1.016 747 S CB -0.163 63.050 63.200 0.021 0.000 0.977 747 S HN 0.677 nan 8.310 nan 0.000 0.546 748 M N 1.919 121.570 119.600 0.085 0.000 2.271 748 M HA 0.528 5.017 4.480 0.015 0.000 0.285 748 M C -2.379 174.003 176.300 0.135 0.000 1.059 748 M CA -0.437 54.925 55.300 0.102 0.000 0.940 748 M CB 2.092 34.725 32.600 0.055 0.000 1.636 748 M HN -0.019 nan 8.290 nan 0.000 0.460 749 V N 5.438 125.465 119.914 0.189 0.000 2.376 749 V HA 0.424 4.553 4.120 0.015 0.000 0.287 749 V C -0.626 175.602 176.094 0.224 0.000 1.015 749 V CA -0.758 61.690 62.300 0.246 0.000 0.834 749 V CB 1.569 33.612 31.823 0.367 0.000 1.001 749 V HN 0.649 nan 8.190 nan 0.000 0.428 750 V N 6.416 126.449 119.914 0.198 0.000 2.364 750 V HA 0.416 4.545 4.120 0.015 0.000 0.272 750 V C 0.086 176.216 176.094 0.059 0.000 1.036 750 V CA -0.172 62.234 62.300 0.176 0.000 0.880 750 V CB 1.340 33.272 31.823 0.182 0.000 0.991 750 V HN 0.913 nan 8.190 nan 0.000 0.460 751 M N 5.995 125.599 119.600 0.006 0.000 2.149 751 M HA 0.431 4.920 4.480 0.015 0.000 0.342 751 M C -0.520 175.692 176.300 -0.147 0.000 1.068 751 M CA -0.607 54.505 55.300 -0.312 0.000 0.991 751 M CB 1.062 33.587 32.600 -0.126 0.000 1.596 751 M HN 0.390 nan 8.290 nan 0.000 0.439 752 L N 3.786 124.870 121.223 -0.231 0.000 2.741 752 L HA 0.325 4.674 4.340 0.015 0.000 0.237 752 L C 0.398 177.181 176.870 -0.145 0.000 1.178 752 L CA 0.447 55.208 54.840 -0.133 0.000 0.973 752 L CB -0.660 41.293 42.059 -0.177 0.000 1.255 752 L HN 0.793 nan 8.230 nan 0.000 0.498 753 T N -0.939 113.561 114.554 -0.090 0.000 2.864 753 T HA 0.514 4.874 4.350 0.015 0.000 0.299 753 T C 0.039 174.761 174.700 0.037 0.000 1.166 753 T CA -0.199 61.879 62.100 -0.037 0.000 1.007 753 T CB 1.718 70.564 68.868 -0.036 0.000 1.219 753 T HN 0.233 nan 8.240 nan 0.000 0.506 754 T N 0.924 115.509 114.554 0.051 0.000 2.847 754 T HA 0.363 4.722 4.350 0.015 0.000 0.279 754 T C 1.236 175.986 174.700 0.082 0.000 0.984 754 T CA -0.367 61.776 62.100 0.071 0.000 0.988 754 T CB 0.859 69.758 68.868 0.051 0.000 1.040 754 T HN 0.682 nan 8.240 nan 0.000 0.528 755 Q N -0.375 119.475 119.800 0.085 0.000 2.119 755 Q HA 0.111 4.460 4.340 0.015 0.000 0.201 755 Q C 0.097 176.118 176.000 0.035 0.000 0.972 755 Q CA 0.795 56.634 55.803 0.059 0.000 0.847 755 Q CB 0.156 28.901 28.738 0.012 0.000 0.903 755 Q HN 0.444 nan 8.270 nan 0.000 0.433 756 V N 1.231 121.162 119.914 0.028 0.000 2.385 756 V HA 0.317 4.446 4.120 0.015 0.000 0.277 756 V C -0.573 175.535 176.094 0.023 0.000 1.012 756 V CA -0.384 61.929 62.300 0.021 0.000 0.832 756 V CB 1.029 32.858 31.823 0.011 0.000 1.028 756 V HN 0.203 nan 8.190 nan 0.000 0.436 757 E N 2.990 123.204 120.200 0.023 0.000 2.216 757 E HA 0.694 5.053 4.350 0.015 0.000 0.279 757 E C 0.700 177.302 176.600 0.003 0.000 0.997 757 E CA 0.200 56.609 56.400 0.016 0.000 0.817 757 E CB 1.527 31.236 29.700 0.015 0.000 1.096 757 E HN 0.643 nan 8.360 nan 0.000 0.393 758 R N 0.666 121.164 120.500 -0.004 0.000 3.772 758 R HA -0.189 4.160 4.340 0.015 0.000 0.480 758 R C 1.497 177.804 176.300 0.012 0.000 0.241 758 R CA 1.751 57.852 56.100 0.001 0.000 1.508 758 R CB -1.571 28.717 30.300 -0.019 0.000 0.956 758 R HN 1.890 nan 8.270 nan 0.000 0.583 759 G N 1.478 110.286 108.800 0.013 0.000 4.433 759 G HA2 0.430 4.399 3.960 0.015 0.000 0.304 759 G HA3 0.430 4.399 3.960 0.015 0.000 0.304 759 G C -0.285 174.625 174.900 0.017 0.000 1.254 759 G CA -0.390 44.720 45.100 0.016 0.000 0.999 759 G HN 0.321 nan 8.290 nan 0.000 0.576 760 R N 0.186 120.697 120.500 0.019 0.000 2.686 760 R HA 0.401 4.750 4.340 0.015 0.000 0.286 760 R C -1.064 175.252 176.300 0.026 0.000 0.969 760 R CA -0.888 55.227 56.100 0.025 0.000 0.898 760 R CB 2.018 32.338 30.300 0.033 0.000 1.183 760 R HN -0.062 nan 8.270 nan 0.000 0.456 761 V N 4.467 124.397 119.914 0.026 0.000 2.387 761 V HA 0.079 4.208 4.120 0.015 0.000 0.260 761 V C 1.244 177.358 176.094 0.033 0.000 1.054 761 V CA 0.135 62.452 62.300 0.028 0.000 0.967 761 V CB 0.590 32.432 31.823 0.033 0.000 1.036 761 V HN 0.572 nan 8.190 nan 0.000 0.481 762 K N 2.333 122.759 120.400 0.044 0.000 2.284 762 K HA 0.198 4.527 4.320 0.015 0.000 0.198 762 K C 0.340 176.979 176.600 0.066 0.000 1.048 762 K CA 0.568 56.890 56.287 0.059 0.000 0.987 762 K CB 0.503 33.038 32.500 0.059 0.000 0.800 762 K HN 0.643 nan 8.250 nan 0.000 0.486 763 C N 0.638 119.985 119.300 0.077 0.000 2.985 763 C HA 0.373 4.842 4.460 0.015 0.000 0.332 763 C C -0.911 174.136 174.990 0.096 0.000 1.164 763 C CA -0.941 58.140 59.018 0.104 0.000 1.347 763 C CB 0.793 28.654 27.740 0.202 0.000 1.764 763 C HN 0.564 nan 8.230 nan 0.000 0.489 764 H N 2.115 121.192 119.070 0.012 0.000 2.582 764 H HA 0.367 4.932 4.556 0.016 0.000 0.345 764 H C 0.182 175.516 175.328 0.010 0.000 1.104 764 H CA 0.657 56.702 56.048 -0.005 0.000 1.390 764 H CB 0.970 30.718 29.762 -0.025 0.000 1.461 764 H HN 0.781 nan 8.280 nan 0.000 0.551 765 Q N 4.694 124.096 119.800 -0.664 0.000 2.381 765 Q HA 0.031 4.380 4.340 0.015 0.000 0.243 765 Q C -0.664 175.052 176.000 -0.473 0.000 1.154 765 Q CA -0.332 54.987 55.803 -0.806 0.000 0.899 765 Q CB -0.039 28.117 28.738 -0.969 0.000 1.396 765 Q HN 0.838 nan 8.270 nan 0.000 0.485 766 Y N 2.316 122.512 120.300 -0.174 0.000 2.493 766 Y HA 0.327 4.886 4.550 0.015 0.000 0.275 766 Y C -0.896 175.220 175.900 0.360 0.000 1.183 766 Y CA -1.306 56.802 58.100 0.013 0.000 1.258 766 Y CB -0.342 37.941 38.460 -0.295 0.000 1.108 766 Y HN 0.452 nan 8.280 nan 0.000 0.521 767 W N 0.445 121.725 121.300 -0.033 0.000 2.962 767 W HA 0.838 5.508 4.660 0.016 0.000 0.341 767 W C -3.247 173.352 176.519 0.132 0.000 1.155 767 W CA -3.025 54.416 57.345 0.160 0.000 1.165 767 W CB 0.840 30.308 29.460 0.014 0.000 1.435 767 W HN -0.290 nan 8.180 nan 0.000 0.546 768 P HA 0.134 nan 4.420 nan 0.000 0.281 768 P C -0.282 177.100 177.300 0.135 0.000 1.249 768 P CA -0.130 63.021 63.100 0.085 0.000 0.810 768 P CB 1.334 33.099 31.700 0.108 0.000 1.008 769 E N 2.439 122.657 120.200 0.031 0.000 2.437 769 E HA 0.075 4.434 4.350 0.015 0.000 0.263 769 E C -1.790 174.871 176.600 0.102 0.000 1.030 769 E CA -1.247 55.203 56.400 0.084 0.000 0.934 769 E CB -0.474 29.239 29.700 0.022 0.000 0.943 769 E HN 0.378 nan 8.360 nan 0.000 0.444 770 P HA -0.068 nan 4.420 nan 0.000 0.262 770 P C 0.484 177.810 177.300 0.043 0.000 1.182 770 P CA 1.504 64.656 63.100 0.086 0.000 0.761 770 P CB 0.054 31.810 31.700 0.092 0.000 0.795 771 T N -0.158 114.405 114.554 0.015 0.000 5.686 771 T HA -0.087 4.272 4.350 0.015 0.000 0.270 771 T C 0.587 175.274 174.700 -0.021 0.000 2.206 771 T CA 1.032 63.130 62.100 -0.004 0.000 3.748 771 T CB -2.018 66.858 68.868 0.013 0.000 0.697 771 T HN 0.804 nan 8.240 nan 0.000 1.085 772 G N 0.028 108.819 108.800 -0.016 0.000 2.509 772 G HA2 0.854 4.823 3.960 0.015 0.000 0.328 772 G HA3 0.854 4.823 3.960 0.015 0.000 0.328 772 G C 0.010 174.893 174.900 -0.029 0.000 1.194 772 G CA 0.507 45.597 45.100 -0.016 0.000 0.967 772 G HN 1.714 nan 8.290 nan 0.000 0.488 773 S N -1.361 114.323 115.700 -0.027 0.000 2.595 773 S HA 0.850 5.329 4.470 0.015 0.000 0.281 773 S C -0.476 174.109 174.600 -0.024 0.000 1.117 773 S CA -0.239 57.948 58.200 -0.021 0.000 0.873 773 S CB 1.911 65.087 63.200 -0.040 0.000 1.108 773 S HN 1.613 nan 8.310 nan 0.000 0.477 774 S N 0.629 116.318 115.700 -0.018 0.000 2.564 774 S HA 0.792 5.271 4.470 0.015 0.000 0.274 774 S C -0.957 173.500 174.600 -0.238 0.000 1.124 774 S CA -0.795 57.325 58.200 -0.133 0.000 0.869 774 S CB 1.472 64.591 63.200 -0.136 0.000 1.105 774 S HN 0.746 nan 8.310 nan 0.000 0.472 775 S N 1.168 116.630 115.700 -0.396 0.000 2.451 775 S HA 0.588 5.067 4.470 0.015 0.000 0.301 775 S C -1.649 172.620 174.600 -0.551 0.000 1.116 775 S CA -0.513 57.513 58.200 -0.290 0.000 1.093 775 S CB 0.204 63.319 63.200 -0.141 0.000 1.017 775 S HN 0.632 nan 8.310 nan 0.000 0.482 776 Y N 1.932 122.318 120.300 0.144 0.000 2.646 776 Y HA 0.511 5.070 4.550 0.015 0.000 0.334 776 Y C 1.090 177.129 175.900 0.232 0.000 1.004 776 Y CA -0.088 58.151 58.100 0.233 0.000 1.301 776 Y CB 0.756 39.458 38.460 0.402 0.000 1.093 776 Y HN 1.013 nan 8.280 nan 0.000 0.530 777 G N 0.983 109.899 108.800 0.194 0.000 2.561 777 G HA2 -0.413 3.556 3.960 0.015 0.000 0.289 777 G HA3 -0.413 3.556 3.960 0.015 0.000 0.289 777 G C 1.259 176.141 174.900 -0.031 0.000 1.169 777 G CA 0.458 45.619 45.100 0.101 0.000 0.980 777 G HN 1.080 nan 8.290 nan 0.000 0.550 778 C N -0.073 119.096 119.300 -0.218 0.000 2.626 778 C HA 0.688 5.157 4.460 0.015 0.000 0.266 778 C C 0.926 175.566 174.990 -0.584 0.000 1.317 778 C CA -0.370 58.386 59.018 -0.435 0.000 1.716 778 C CB -1.780 25.614 27.740 -0.577 0.000 1.819 778 C HN 0.460 nan 8.230 nan 0.000 0.578 779 Y N 1.045 121.299 120.300 -0.076 0.000 2.342 779 Y HA 0.596 5.155 4.550 0.015 0.000 0.334 779 Y C 0.290 176.180 175.900 -0.017 0.000 1.067 779 Y CA -0.397 57.641 58.100 -0.103 0.000 1.128 779 Y CB 0.586 39.026 38.460 -0.034 0.000 1.200 779 Y HN 0.172 nan 8.280 nan 0.000 0.464 780 Q N 2.957 122.839 119.800 0.137 0.000 2.310 780 Q HA 0.506 4.855 4.340 0.015 0.000 0.270 780 Q C -1.831 174.207 176.000 0.064 0.000 1.025 780 Q CA -0.661 55.216 55.803 0.123 0.000 0.772 780 Q CB 2.135 30.995 28.738 0.204 0.000 1.253 780 Q HN 0.673 nan 8.270 nan 0.000 0.450 781 V N 2.915 122.813 119.914 -0.026 0.000 2.472 781 V HA 0.541 4.670 4.120 0.015 0.000 0.290 781 V C 0.202 176.294 176.094 -0.004 0.000 1.037 781 V CA -0.434 61.805 62.300 -0.102 0.000 0.908 781 V CB 1.585 33.249 31.823 -0.266 0.000 0.985 781 V HN 0.807 nan 8.190 nan 0.000 0.454 782 T N 3.610 118.153 114.554 -0.018 0.000 2.886 782 T HA 0.452 4.811 4.350 0.015 0.000 0.292 782 T C -1.083 173.499 174.700 -0.197 0.000 1.012 782 T CA -0.444 61.598 62.100 -0.097 0.000 0.982 782 T CB 1.234 70.025 68.868 -0.129 0.000 1.018 782 T HN 0.915 nan 8.240 nan 0.000 0.451 783 C N 5.171 124.347 119.300 -0.206 0.000 2.340 783 C HA 0.664 5.134 4.460 0.015 0.000 0.323 783 C C 0.872 175.749 174.990 -0.189 0.000 1.260 783 C CA -0.334 58.615 59.018 -0.115 0.000 1.464 783 C CB -0.845 26.959 27.740 0.108 0.000 2.156 783 C HN 1.168 nan 8.230 nan 0.000 0.476 784 H N 1.743 120.862 119.070 0.082 0.000 2.418 784 H HA 0.298 4.863 4.556 0.014 0.000 0.300 784 H C 0.967 176.333 175.328 0.064 0.000 1.041 784 H CA 0.740 56.826 56.048 0.063 0.000 1.364 784 H CB 0.248 30.042 29.762 0.053 0.000 1.439 784 H HN 0.549 nan 8.280 nan 0.000 0.540 785 S N -0.410 115.410 115.700 0.200 0.000 2.599 785 S HA 0.423 4.902 4.470 0.015 0.000 0.287 785 S C -0.958 173.716 174.600 0.124 0.000 1.105 785 S CA -0.929 57.356 58.200 0.143 0.000 0.899 785 S CB 2.774 66.052 63.200 0.131 0.000 1.100 785 S HN 0.364 nan 8.310 nan 0.000 0.482 786 E N 1.644 121.909 120.200 0.109 0.000 2.448 786 E HA 0.282 4.641 4.350 0.015 0.000 0.288 786 E C -1.644 175.013 176.600 0.095 0.000 0.936 786 E CA -0.146 56.313 56.400 0.099 0.000 0.809 786 E CB 0.758 30.513 29.700 0.093 0.000 1.408 786 E HN 0.649 nan 8.360 nan 0.000 0.393 787 E N 2.893 123.169 120.200 0.126 0.000 2.272 787 E HA 0.818 5.177 4.350 0.015 0.000 0.269 787 E C -0.716 175.967 176.600 0.140 0.000 0.877 787 E CA -0.716 55.763 56.400 0.132 0.000 0.755 787 E CB 1.941 31.734 29.700 0.156 0.000 1.192 787 E HN 0.471 nan 8.360 nan 0.000 0.422 788 G N 2.459 111.300 108.800 0.068 0.000 2.404 788 G HA2 0.272 4.241 3.960 0.015 0.000 0.298 788 G HA3 0.272 4.241 3.960 0.015 0.000 0.298 788 G C -1.222 173.630 174.900 -0.080 0.000 1.577 788 G CA -0.520 44.571 45.100 -0.014 0.000 0.847 788 G HN 0.759 nan 8.290 nan 0.000 0.598 789 N N -1.409 117.181 118.700 -0.183 0.000 2.452 789 N HA 0.427 5.176 4.740 0.015 0.000 0.296 789 N C 1.539 176.902 175.510 -0.245 0.000 1.304 789 N CA 0.493 53.419 53.050 -0.207 0.000 0.956 789 N CB -0.107 38.227 38.487 -0.256 0.000 1.106 789 N HN 0.657 nan 8.380 nan 0.000 0.555 790 T N -5.777 108.641 114.554 -0.227 0.000 3.160 790 T HA 0.310 4.669 4.350 0.015 0.000 0.257 790 T C 1.114 175.650 174.700 -0.273 0.000 1.147 790 T CA 0.373 62.355 62.100 -0.196 0.000 1.064 790 T CB -0.528 68.261 68.868 -0.131 0.000 0.949 790 T HN 0.612 nan 8.240 nan 0.000 0.526 791 A N 0.277 122.842 122.820 -0.425 0.000 2.070 791 A HA 0.590 4.919 4.320 0.015 0.000 0.202 791 A C 0.330 177.583 177.584 -0.552 0.000 1.277 791 A CA -0.217 51.507 52.037 -0.522 0.000 0.872 791 A CB 0.366 19.136 19.000 -0.383 0.000 0.933 791 A HN 0.712 nan 8.150 nan 0.000 0.475 792 Y N -2.692 117.459 120.300 -0.247 0.000 2.670 792 Y HA 0.796 5.361 4.550 0.026 0.000 0.334 792 Y C -0.966 174.735 175.900 -0.333 0.000 1.185 792 Y CA -1.727 56.213 58.100 -0.266 0.000 1.053 792 Y CB 0.974 39.397 38.460 -0.061 0.000 1.298 792 Y HN -0.073 nan 8.280 nan 0.000 0.459 793 I N 2.131 122.593 120.570 -0.179 0.000 2.534 793 I HA 0.352 4.531 4.170 0.015 0.000 0.288 793 I C -1.746 174.192 176.117 -0.297 0.000 1.077 793 I CA -0.625 60.545 61.300 -0.217 0.000 1.051 793 I CB 1.984 39.923 38.000 -0.102 0.000 1.234 793 I HN 0.445 nan 8.210 nan 0.000 0.425 794 F N 4.804 124.803 119.950 0.081 0.000 2.411 794 F HA 0.529 5.062 4.527 0.010 0.000 0.352 794 F C 0.378 176.188 175.800 0.016 0.000 1.123 794 F CA -0.622 57.402 58.000 0.041 0.000 1.044 794 F CB 1.208 40.219 39.000 0.019 0.000 1.135 794 F HN 0.190 nan 8.300 nan 0.000 0.461 795 R N 2.983 123.576 120.500 0.155 0.000 2.343 795 R HA 0.383 4.732 4.340 0.015 0.000 0.320 795 R C -0.617 175.762 176.300 0.132 0.000 0.956 795 R CA -1.059 55.096 56.100 0.092 0.000 0.836 795 R CB 1.674 31.942 30.300 -0.054 0.000 1.151 795 R HN 0.368 nan 8.270 nan 0.000 0.450 796 K N 4.647 125.140 120.400 0.155 0.000 2.285 796 K HA 0.331 4.660 4.320 0.015 0.000 0.286 796 K C -0.116 176.662 176.600 0.295 0.000 1.072 796 K CA 0.073 56.466 56.287 0.177 0.000 0.913 796 K CB 1.296 33.873 32.500 0.129 0.000 1.067 796 K HN 0.499 nan 8.250 nan 0.000 0.479 797 M N 0.509 120.283 119.600 0.290 0.000 2.690 797 M HA 0.322 4.811 4.480 0.015 0.000 0.302 797 M C -0.131 176.373 176.300 0.341 0.000 1.234 797 M CA -0.742 54.756 55.300 0.330 0.000 0.853 797 M CB 2.393 35.132 32.600 0.232 0.000 1.748 797 M HN 0.231 nan 8.290 nan 0.000 0.469 798 T N 2.144 116.916 114.554 0.363 0.000 2.797 798 T HA 0.619 4.978 4.350 0.015 0.000 0.279 798 T C -1.431 173.384 174.700 0.191 0.000 0.991 798 T CA -0.543 61.734 62.100 0.294 0.000 0.979 798 T CB 1.062 70.131 68.868 0.336 0.000 0.943 798 T HN 0.445 nan 8.240 nan 0.000 0.444 799 L N 5.097 126.449 121.223 0.216 0.000 2.287 799 L HA 0.756 5.105 4.340 0.015 0.000 0.287 799 L C -1.418 175.655 176.870 0.338 0.000 1.022 799 L CA -0.709 54.236 54.840 0.175 0.000 0.814 799 L CB 0.602 42.782 42.059 0.202 0.000 1.217 799 L HN 0.582 nan 8.230 nan 0.000 0.420 800 F N 5.604 125.599 119.950 0.076 0.000 2.449 800 F HA 0.494 5.030 4.527 0.015 0.000 0.342 800 F C -0.363 175.367 175.800 -0.117 0.000 1.127 800 F CA -0.593 57.426 58.000 0.031 0.000 0.975 800 F CB 0.972 39.979 39.000 0.012 0.000 1.146 800 F HN 0.602 nan 8.300 nan 0.000 0.444 801 N N 5.404 123.509 118.700 -0.992 0.000 2.414 801 N HA 0.063 4.812 4.740 0.015 0.000 0.256 801 N C 0.464 175.162 175.510 -1.353 0.000 1.029 801 N CA 0.094 52.428 53.050 -1.193 0.000 0.948 801 N CB 1.371 38.892 38.487 -1.611 0.000 1.102 801 N HN 0.921 nan 8.380 nan 0.000 0.496 802 Q N 2.955 122.144 119.800 -1.019 0.000 2.354 802 Q HA -0.028 4.321 4.340 0.015 0.000 0.203 802 Q C 0.879 176.624 176.000 -0.426 0.000 0.933 802 Q CA 0.818 56.223 55.803 -0.663 0.000 0.901 802 Q CB 0.235 28.801 28.738 -0.287 0.000 1.007 802 Q HN 0.731 nan 8.270 nan 0.000 0.495 803 E N 0.309 120.223 120.200 -0.478 0.000 2.152 803 E HA -0.120 4.239 4.350 0.015 0.000 0.192 803 E C 0.925 177.377 176.600 -0.245 0.000 0.983 803 E CA 1.436 57.643 56.400 -0.323 0.000 0.818 803 E CB 0.286 29.780 29.700 -0.343 0.000 0.758 803 E HN 0.236 nan 8.360 nan 0.000 0.467 804 K N -0.065 120.150 120.400 -0.308 0.000 2.537 804 K HA 0.187 4.516 4.320 0.015 0.000 0.206 804 K C 0.173 176.697 176.600 -0.125 0.000 1.041 804 K CA 0.675 56.870 56.287 -0.154 0.000 1.090 804 K CB -1.066 31.398 32.500 -0.060 0.000 0.833 804 K HN 0.407 nan 8.250 nan 0.000 0.493 805 N N -0.002 118.578 118.700 -0.200 0.000 2.722 805 N HA 0.168 4.917 4.740 0.015 0.000 0.274 805 N C 0.109 175.635 175.510 0.026 0.000 0.987 805 N CA 1.825 54.827 53.050 -0.079 0.000 0.817 805 N CB -1.956 36.553 38.487 0.035 0.000 0.921 805 N HN 1.714 nan 8.380 nan 0.000 0.565 806 E N -1.661 118.499 120.200 -0.066 0.000 2.407 806 E HA 0.909 5.268 4.350 0.015 0.000 0.279 806 E C -0.171 176.600 176.600 0.285 0.000 1.012 806 E CA -0.004 56.516 56.400 0.201 0.000 0.800 806 E CB 0.839 30.730 29.700 0.318 0.000 1.276 806 E HN 2.047 nan 8.360 nan 0.000 0.452 807 S N -1.186 114.794 115.700 0.466 0.000 2.548 807 S HA 0.921 5.400 4.470 0.015 0.000 0.276 807 S C -0.102 174.746 174.600 0.413 0.000 1.129 807 S CA 0.363 58.877 58.200 0.523 0.000 0.931 807 S CB 1.382 64.892 63.200 0.516 0.000 1.068 807 S HN 1.707 nan 8.310 nan 0.000 0.480 808 R N 1.992 122.746 120.500 0.424 0.000 2.778 808 R HA 0.962 5.311 4.340 0.015 0.000 0.277 808 R C -3.404 173.019 176.300 0.205 0.000 0.977 808 R CA -2.188 54.043 56.100 0.219 0.000 0.950 808 R CB -0.492 29.855 30.300 0.078 0.000 1.165 808 R HN 0.698 nan 8.270 nan 0.000 0.474 809 P HA 0.612 nan 4.420 nan 0.000 0.276 809 P C -0.979 176.402 177.300 0.135 0.000 1.244 809 P CA -0.607 62.568 63.100 0.124 0.000 0.801 809 P CB 1.039 32.778 31.700 0.065 0.000 1.006 810 L N 0.457 121.776 121.223 0.160 0.000 2.549 810 L HA 0.518 4.867 4.340 0.015 0.000 0.259 810 L C -1.382 175.599 176.870 0.185 0.000 0.934 810 L CA -0.028 54.926 54.840 0.190 0.000 0.865 810 L CB 2.153 44.380 42.059 0.280 0.000 1.352 810 L HN 0.235 nan 8.230 nan 0.000 0.410 811 T N 3.395 118.048 114.554 0.164 0.000 2.809 811 T HA 0.348 4.707 4.350 0.015 0.000 0.284 811 T C -1.097 173.704 174.700 0.168 0.000 0.992 811 T CA -0.263 61.925 62.100 0.147 0.000 0.957 811 T CB 1.490 70.415 68.868 0.096 0.000 0.942 811 T HN 0.579 nan 8.240 nan 0.000 0.439 812 Q N 3.717 123.609 119.800 0.152 0.000 2.293 812 Q HA 0.593 4.942 4.340 0.015 0.000 0.261 812 Q C -1.207 174.863 176.000 0.117 0.000 0.960 812 Q CA -0.695 55.178 55.803 0.117 0.000 0.882 812 Q CB 0.904 29.643 28.738 0.001 0.000 1.275 812 Q HN 0.664 nan 8.270 nan 0.000 0.445 813 I N 2.879 123.541 120.570 0.153 0.000 2.406 813 I HA 0.355 4.534 4.170 0.015 0.000 0.290 813 I C -0.544 175.695 176.117 0.204 0.000 0.999 813 I CA -0.705 60.715 61.300 0.201 0.000 1.124 813 I CB 1.886 40.048 38.000 0.269 0.000 1.289 813 I HN 0.519 nan 8.210 nan 0.000 0.441 814 Q N 5.571 125.435 119.800 0.107 0.000 2.330 814 Q HA 0.320 4.669 4.340 0.015 0.000 0.269 814 Q C -1.866 174.146 176.000 0.021 0.000 1.022 814 Q CA -0.790 55.040 55.803 0.044 0.000 0.796 814 Q CB 2.293 30.986 28.738 -0.076 0.000 1.271 814 Q HN 0.656 nan 8.270 nan 0.000 0.450 815 Y N 5.864 126.019 120.300 -0.240 0.000 2.452 815 Y HA 0.224 4.781 4.550 0.013 0.000 0.348 815 Y C 0.539 176.375 175.900 -0.106 0.000 0.985 815 Y CA -0.156 57.728 58.100 -0.359 0.000 1.214 815 Y CB 0.507 38.517 38.460 -0.749 0.000 1.136 815 Y HN 0.719 nan 8.280 nan 0.000 0.523 816 I N 2.036 122.360 120.570 -0.410 0.000 3.956 816 I HA 0.439 4.618 4.170 0.015 0.000 0.333 816 I C 0.956 176.927 176.117 -0.243 0.000 1.302 816 I CA 0.278 61.446 61.300 -0.220 0.000 1.122 816 I CB 0.470 38.379 38.000 -0.152 0.000 1.013 816 I HN 0.570 nan 8.210 nan 0.000 0.405 817 A N 0.438 122.956 122.820 -0.503 0.000 2.610 817 A HA 0.171 4.500 4.320 0.015 0.000 0.286 817 A C 0.104 177.731 177.584 0.071 0.000 1.306 817 A CA -0.514 51.367 52.037 -0.260 0.000 0.942 817 A CB -0.350 18.436 19.000 -0.357 0.000 1.112 817 A HN 0.613 nan 8.150 nan 0.000 0.527 818 W N 3.009 124.345 121.300 0.059 0.000 2.266 818 W HA 0.272 4.942 4.660 0.017 0.000 0.317 818 W C -2.345 174.163 176.519 -0.018 0.000 1.310 818 W CA -1.655 55.730 57.345 0.067 0.000 1.207 818 W CB 0.917 30.396 29.460 0.031 0.000 1.199 818 W HN 0.204 nan 8.180 nan 0.000 0.544 819 P HA -0.029 nan 4.420 nan 0.000 0.269 819 P C 0.411 177.773 177.300 0.104 0.000 1.215 819 P CA 0.262 63.333 63.100 -0.048 0.000 0.780 819 P CB 1.125 32.732 31.700 -0.155 0.000 0.898 820 D N -0.606 119.840 120.400 0.077 0.000 2.144 820 D HA -0.112 4.537 4.640 0.015 0.000 0.199 820 D C 0.433 176.657 176.300 -0.126 0.000 0.984 820 D CA 1.568 55.568 54.000 -0.000 0.000 0.834 820 D CB -0.111 40.676 40.800 -0.022 0.000 0.955 820 D HN 0.504 nan 8.370 nan 0.000 0.465 821 H N -0.424 118.662 119.070 0.026 0.000 2.541 821 H HA 0.436 5.000 4.556 0.014 0.000 0.316 821 H C 1.353 176.671 175.328 -0.017 0.000 1.043 821 H CA 0.209 56.264 56.048 0.012 0.000 1.232 821 H CB 1.340 31.100 29.762 -0.004 0.000 1.406 821 H HN 0.143 nan 8.280 nan 0.000 0.469 822 G N 2.513 111.368 108.800 0.092 0.000 2.509 822 G HA2 -0.264 3.705 3.960 0.015 0.000 0.256 822 G HA3 -0.264 3.705 3.960 0.015 0.000 0.256 822 G C -0.265 174.598 174.900 -0.062 0.000 1.152 822 G CA 0.124 45.243 45.100 0.033 0.000 0.951 822 G HN 0.867 nan 8.290 nan 0.000 0.559 823 V N -2.532 117.218 119.914 -0.273 0.000 2.962 823 V HA 0.833 4.962 4.120 0.015 0.000 0.313 823 V C -2.570 173.072 176.094 -0.754 0.000 1.099 823 V CA -1.719 60.153 62.300 -0.713 0.000 0.971 823 V CB 1.766 33.253 31.823 -0.560 0.000 1.028 823 V HN 0.782 nan 8.190 nan 0.000 0.430 824 P HA 0.193 nan 4.420 nan 0.000 0.267 824 P C 0.042 177.268 177.300 -0.122 0.000 1.200 824 P CA 0.153 62.932 63.100 -0.535 0.000 0.772 824 P CB 0.502 31.913 31.700 -0.482 0.000 0.855 825 D N 0.235 120.598 120.400 -0.062 0.000 2.137 825 D HA -0.079 4.570 4.640 0.015 0.000 0.202 825 D C 0.091 176.422 176.300 0.052 0.000 0.970 825 D CA 1.554 55.556 54.000 0.003 0.000 0.837 825 D CB 0.096 40.885 40.800 -0.018 0.000 0.981 825 D HN 0.433 nan 8.370 nan 0.000 0.475 826 D N -0.981 119.456 120.400 0.062 0.000 2.391 826 D HA 0.117 4.766 4.640 0.015 0.000 0.245 826 D C 0.676 177.061 176.300 0.141 0.000 1.069 826 D CA -0.357 53.687 54.000 0.073 0.000 0.831 826 D CB 1.483 42.315 40.800 0.054 0.000 1.204 826 D HN -0.205 nan 8.370 nan 0.000 0.503 827 S N 1.244 117.006 115.700 0.102 0.000 2.607 827 S HA -0.051 4.428 4.470 0.015 0.000 0.224 827 S C 1.759 176.480 174.600 0.201 0.000 0.969 827 S CA 0.015 58.303 58.200 0.148 0.000 0.927 827 S CB 0.170 63.255 63.200 -0.193 0.000 0.772 827 S HN 0.262 nan 8.310 nan 0.000 0.533 828 S N 1.856 117.647 115.700 0.153 0.000 2.383 828 S HA -0.039 4.440 4.470 0.015 0.000 0.227 828 S C 2.015 176.748 174.600 0.222 0.000 1.026 828 S CA 1.452 59.737 58.200 0.143 0.000 0.981 828 S CB -0.932 62.327 63.200 0.097 0.000 0.818 828 S HN 0.913 nan 8.310 nan 0.000 0.472 829 D N -0.094 120.481 120.400 0.292 0.000 2.144 829 D HA -0.070 4.579 4.640 0.015 0.000 0.200 829 D C 1.714 178.381 176.300 0.613 0.000 0.978 829 D CA 1.193 55.452 54.000 0.431 0.000 0.833 829 D CB -0.686 40.344 40.800 0.384 0.000 0.961 829 D HN 0.462 nan 8.370 nan 0.000 0.470 830 F N 0.805 120.964 119.950 0.349 0.000 2.134 830 F HA 0.028 4.561 4.527 0.010 0.000 0.299 830 F C 2.282 178.212 175.800 0.216 0.000 1.097 830 F CA 1.060 59.157 58.000 0.161 0.000 1.264 830 F CB -0.306 38.753 39.000 0.098 0.000 1.001 830 F HN 0.110 nan 8.300 nan 0.000 0.479 831 L N -0.164 121.160 121.223 0.169 0.000 1.989 831 L HA -0.280 4.069 4.340 0.015 0.000 0.211 831 L C 2.285 179.122 176.870 -0.056 0.000 1.071 831 L CA 1.692 56.537 54.840 0.008 0.000 0.749 831 L CB -0.970 41.117 42.059 0.048 0.000 0.890 831 L HN 0.050 nan 8.230 nan 0.000 0.431 832 D N -0.299 120.125 120.400 0.040 0.000 2.133 832 D HA -0.263 4.386 4.640 0.015 0.000 0.192 832 D C 1.879 178.046 176.300 -0.222 0.000 1.001 832 D CA 1.446 55.424 54.000 -0.036 0.000 0.844 832 D CB -0.323 40.596 40.800 0.199 0.000 0.944 832 D HN 0.243 nan 8.370 nan 0.000 0.447 833 F N 1.429 121.225 119.950 -0.258 0.000 2.069 833 F HA -0.253 4.280 4.527 0.010 0.000 0.298 833 F C 2.279 177.883 175.800 -0.327 0.000 1.113 833 F CA 1.198 58.957 58.000 -0.401 0.000 1.214 833 F CB -0.495 38.378 39.000 -0.212 0.000 0.978 833 F HN -0.189 nan 8.300 nan 0.000 0.474 834 V N -0.250 119.395 119.914 -0.448 0.000 2.324 834 V HA -0.400 3.729 4.120 0.015 0.000 0.250 834 V C 2.684 178.578 176.094 -0.333 0.000 1.060 834 V CA 1.929 63.960 62.300 -0.448 0.000 1.042 834 V CB -1.155 30.464 31.823 -0.341 0.000 0.650 834 V HN 0.648 nan 8.190 nan 0.000 0.450 835 C N -0.877 118.241 119.300 -0.302 0.000 2.413 835 C HA -0.173 4.296 4.460 0.015 0.000 0.276 835 C C 2.618 177.462 174.990 -0.244 0.000 1.236 835 C CA 0.870 59.732 59.018 -0.260 0.000 1.735 835 C CB -1.378 26.197 27.740 -0.276 0.000 2.031 835 C HN 0.633 nan 8.230 nan 0.000 0.474 836 H N 0.330 119.275 119.070 -0.209 0.000 2.289 836 H HA -0.128 4.433 4.556 0.008 0.000 0.296 836 H C 2.293 177.491 175.328 -0.216 0.000 1.091 836 H CA 1.969 57.908 56.048 -0.181 0.000 1.274 836 H CB -1.025 28.677 29.762 -0.100 0.000 1.364 836 H HN 0.325 nan 8.280 nan 0.000 0.490 837 V N 2.202 121.980 119.914 -0.227 0.000 2.324 837 V HA -0.323 3.806 4.120 0.015 0.000 0.250 837 V C 2.686 178.701 176.094 -0.131 0.000 1.060 837 V CA 2.439 64.600 62.300 -0.232 0.000 1.042 837 V CB -0.574 31.032 31.823 -0.362 0.000 0.650 837 V HN 0.536 nan 8.190 nan 0.000 0.450 838 R N 0.690 121.112 120.500 -0.129 0.000 2.115 838 R HA -0.143 4.206 4.340 0.015 0.000 0.230 838 R C 1.923 178.179 176.300 -0.073 0.000 1.111 838 R CA 1.925 57.971 56.100 -0.090 0.000 0.976 838 R CB -0.758 29.498 30.300 -0.072 0.000 0.870 838 R HN 0.454 nan 8.270 nan 0.000 0.445 839 N N 1.155 119.815 118.700 -0.067 0.000 2.120 839 N HA -0.111 4.638 4.740 0.015 0.000 0.188 839 N C 1.292 176.769 175.510 -0.056 0.000 1.024 839 N CA 1.641 54.660 53.050 -0.052 0.000 0.852 839 N CB -0.029 38.439 38.487 -0.032 0.000 1.003 839 N HN 0.390 nan 8.380 nan 0.000 0.424 840 K N 0.040 120.403 120.400 -0.061 0.000 2.211 840 K HA 0.135 4.464 4.320 0.015 0.000 0.201 840 K C 1.942 178.509 176.600 -0.054 0.000 1.052 840 K CA 0.045 56.295 56.287 -0.062 0.000 0.973 840 K CB 0.160 32.618 32.500 -0.070 0.000 0.766 840 K HN 0.055 nan 8.250 nan 0.000 0.466 841 R N 1.313 121.777 120.500 -0.060 0.000 2.096 841 R HA -0.222 4.127 4.340 0.015 0.000 0.240 841 R C 0.935 177.197 176.300 -0.064 0.000 1.139 841 R CA 1.532 57.592 56.100 -0.067 0.000 0.952 841 R CB -0.305 29.942 30.300 -0.087 0.000 0.854 841 R HN 0.189 nan 8.270 nan 0.000 0.436 842 A N -2.013 120.771 122.820 -0.059 0.000 5.700 842 A HA -0.249 4.080 4.320 0.015 0.000 0.288 842 A C 0.885 178.437 177.584 -0.053 0.000 2.009 842 A CA 1.148 53.154 52.037 -0.052 0.000 0.716 842 A CB -2.004 16.969 19.000 -0.046 0.000 1.208 842 A HN 0.607 nan 8.150 nan 0.000 0.371 843 G N -0.470 108.302 108.800 -0.047 0.000 3.820 843 G HA2 0.645 4.614 3.960 0.015 0.000 0.293 843 G HA3 0.645 4.614 3.960 0.015 0.000 0.293 843 G C 0.244 175.115 174.900 -0.048 0.000 1.152 843 G CA 1.615 46.687 45.100 -0.046 0.000 0.921 843 G HN 1.583 nan 8.290 nan 0.000 0.544 844 K N 0.315 120.683 120.400 -0.054 0.000 2.237 844 K HA 0.518 4.847 4.320 0.015 0.000 0.270 844 K C 0.598 177.160 176.600 -0.065 0.000 1.015 844 K CA 0.025 56.279 56.287 -0.055 0.000 0.949 844 K CB 0.382 32.850 32.500 -0.054 0.000 0.976 844 K HN 0.583 nan 8.250 nan 0.000 0.472 845 E N 0.108 120.271 120.200 -0.062 0.000 2.815 845 E HA 0.151 4.510 4.350 0.015 0.000 0.211 845 E C -0.232 176.327 176.600 -0.068 0.000 1.004 845 E CA -0.148 56.212 56.400 -0.066 0.000 1.173 845 E CB -0.717 28.949 29.700 -0.056 0.000 1.163 845 E HN 0.785 nan 8.360 nan 0.000 0.449 846 E N -0.511 119.646 120.200 -0.072 0.000 2.299 846 E HA 0.571 4.930 4.350 0.015 0.000 0.265 846 E C -2.855 173.705 176.600 -0.066 0.000 0.911 846 E CA -2.862 53.499 56.400 -0.064 0.000 0.789 846 E CB 1.622 31.283 29.700 -0.064 0.000 1.246 846 E HN 0.020 nan 8.360 nan 0.000 0.427 847 P HA 0.087 nan 4.420 nan 0.000 0.271 847 P C -0.454 176.832 177.300 -0.024 0.000 1.220 847 P CA -0.363 62.725 63.100 -0.020 0.000 0.768 847 P CB 0.725 32.461 31.700 0.059 0.000 0.848 848 V N 4.823 124.709 119.914 -0.046 0.000 2.461 848 V HA 0.088 4.217 4.120 0.015 0.000 0.275 848 V C 0.552 176.706 176.094 0.100 0.000 1.047 848 V CA -0.432 61.876 62.300 0.013 0.000 0.955 848 V CB 1.298 33.114 31.823 -0.012 0.000 0.988 848 V HN 0.264 nan 8.190 nan 0.000 0.471 849 V N 6.105 126.076 119.914 0.094 0.000 2.498 849 V HA 0.412 4.541 4.120 0.015 0.000 0.279 849 V C -0.023 176.185 176.094 0.191 0.000 1.048 849 V CA -0.180 62.187 62.300 0.112 0.000 0.967 849 V CB 1.514 33.365 31.823 0.046 0.000 0.988 849 V HN 0.628 nan 8.190 nan 0.000 0.473 850 V N 5.241 125.270 119.914 0.193 0.000 2.612 850 V HA 0.536 4.665 4.120 0.015 0.000 0.301 850 V C -0.755 175.434 176.094 0.158 0.000 1.059 850 V CA -0.724 61.675 62.300 0.166 0.000 0.886 850 V CB 1.725 33.636 31.823 0.146 0.000 1.007 850 V HN 1.182 nan 8.190 nan 0.000 0.426 851 H N 1.867 120.969 119.070 0.054 0.000 2.928 851 H HA 0.875 5.441 4.556 0.017 0.000 0.371 851 H C 0.004 175.328 175.328 -0.006 0.000 1.186 851 H CA -0.293 55.759 56.048 0.006 0.000 1.134 851 H CB 1.696 31.445 29.762 -0.023 0.000 1.824 851 H HN 0.686 nan 8.280 nan 0.000 0.554 852 C N 0.091 119.393 119.300 0.004 0.000 3.291 852 C HA 0.585 5.054 4.460 0.015 0.000 0.090 852 C C 1.982 177.031 174.990 0.098 0.000 2.386 852 C CA 0.355 59.335 59.018 -0.063 0.000 1.853 852 C CB 0.756 28.402 27.740 -0.157 0.000 3.025 852 C HN 0.816 nan 8.230 nan 0.000 0.383 853 S N 0.149 115.883 115.700 0.057 0.000 2.444 853 S HA 0.301 4.780 4.470 0.015 0.000 0.223 853 S C 1.829 176.525 174.600 0.160 0.000 1.054 853 S CA 1.097 59.367 58.200 0.116 0.000 0.947 853 S CB -0.574 62.702 63.200 0.126 0.000 0.850 853 S HN 0.969 nan 8.310 nan 0.000 0.527 854 A N -0.178 122.752 122.820 0.183 0.000 2.147 854 A HA 0.534 4.863 4.320 0.015 0.000 0.211 854 A C 1.500 179.132 177.584 0.079 0.000 1.160 854 A CA 0.837 52.999 52.037 0.210 0.000 0.781 854 A CB -0.759 18.326 19.000 0.140 0.000 0.842 854 A HN 1.401 nan 8.150 nan 0.000 0.475 855 G N 0.083 108.906 108.800 0.037 0.000 2.256 855 G HA2 -0.254 3.715 3.960 0.015 0.000 0.272 855 G HA3 -0.254 3.715 3.960 0.015 0.000 0.272 855 G C 0.579 175.468 174.900 -0.017 0.000 1.076 855 G CA 0.796 45.904 45.100 0.013 0.000 0.882 855 G HN 1.397 nan 8.290 nan 0.000 0.497 856 I N -5.070 115.480 120.570 -0.035 0.000 4.738 856 I HA 0.414 4.593 4.170 0.015 0.000 0.315 856 I C 1.731 177.824 176.117 -0.040 0.000 1.214 856 I CA 0.841 62.119 61.300 -0.036 0.000 1.337 856 I CB -0.321 37.657 38.000 -0.036 0.000 1.433 856 I HN 0.117 nan 8.210 nan 0.000 0.472 857 G N 2.056 110.813 108.800 -0.073 0.000 2.629 857 G HA2 -0.017 3.952 3.960 0.015 0.000 0.213 857 G HA3 -0.017 3.952 3.960 0.015 0.000 0.213 857 G C 1.469 176.285 174.900 -0.140 0.000 1.425 857 G CA 0.664 45.711 45.100 -0.089 0.000 0.929 857 G HN 0.231 nan 8.290 nan 0.000 0.527 858 R N -0.120 120.202 120.500 -0.296 0.000 2.117 858 R HA -0.085 4.264 4.340 0.015 0.000 0.243 858 R C 2.779 178.961 176.300 -0.196 0.000 1.143 858 R CA 1.863 57.700 56.100 -0.440 0.000 0.968 858 R CB -0.880 28.963 30.300 -0.762 0.000 0.863 858 R HN 0.351 nan 8.270 nan 0.000 0.444 859 T N -0.222 114.249 114.554 -0.137 0.000 2.803 859 T HA -0.124 4.235 4.350 0.015 0.000 0.269 859 T C 1.917 176.581 174.700 -0.060 0.000 1.052 859 T CA 1.439 63.496 62.100 -0.072 0.000 1.136 859 T CB -0.397 68.438 68.868 -0.055 0.000 0.864 859 T HN 0.572 nan 8.240 nan 0.000 0.467 860 G N 0.675 109.450 108.800 -0.041 0.000 2.448 860 G HA2 -0.078 3.891 3.960 0.015 0.000 0.218 860 G HA3 -0.078 3.891 3.960 0.015 0.000 0.218 860 G C 1.642 176.562 174.900 0.033 0.000 1.135 860 G CA 0.408 45.504 45.100 -0.008 0.000 0.784 860 G HN 0.440 nan 8.290 nan 0.000 0.543 861 V N 1.066 121.015 119.914 0.057 0.000 2.379 861 V HA -0.055 4.074 4.120 0.015 0.000 0.245 861 V C 2.601 178.844 176.094 0.247 0.000 1.044 861 V CA 1.154 63.544 62.300 0.150 0.000 1.036 861 V CB -0.251 31.652 31.823 0.135 0.000 0.664 861 V HN 0.333 nan 8.190 nan 0.000 0.453 862 L N 0.214 121.582 121.223 0.242 0.000 2.027 862 L HA -0.119 4.230 4.340 0.015 0.000 0.206 862 L C 2.261 179.180 176.870 0.082 0.000 1.074 862 L CA 2.245 57.246 54.840 0.268 0.000 0.745 862 L CB -0.743 41.460 42.059 0.241 0.000 0.898 862 L HN 0.251 nan 8.230 nan 0.000 0.433 863 I N -0.238 120.281 120.570 -0.084 0.000 2.315 863 I HA -0.243 3.936 4.170 0.015 0.000 0.248 863 I C 2.304 178.391 176.117 -0.050 0.000 1.117 863 I CA 1.310 62.447 61.300 -0.271 0.000 1.404 863 I CB -0.476 37.166 38.000 -0.596 0.000 1.071 863 I HN 0.215 nan 8.210 nan 0.000 0.419 864 T N 0.566 115.130 114.554 0.016 0.000 2.833 864 T HA -0.112 4.247 4.350 0.015 0.000 0.269 864 T C 1.923 176.667 174.700 0.074 0.000 1.054 864 T CA 1.120 63.257 62.100 0.063 0.000 1.135 864 T CB -0.054 68.867 68.868 0.088 0.000 0.869 864 T HN 0.141 nan 8.240 nan 0.000 0.466 865 M N 0.908 120.571 119.600 0.105 0.000 2.156 865 M HA 0.056 4.545 4.480 0.015 0.000 0.264 865 M C 2.305 178.640 176.300 0.059 0.000 1.067 865 M CA 1.243 56.600 55.300 0.095 0.000 1.131 865 M CB -0.926 31.768 32.600 0.158 0.000 1.368 865 M HN 0.359 nan 8.290 nan 0.000 0.416 866 E N -0.432 119.814 120.200 0.076 0.000 2.072 866 E HA -0.127 4.232 4.350 0.015 0.000 0.190 866 E C 1.635 178.288 176.600 0.089 0.000 0.982 866 E CA 1.624 58.073 56.400 0.081 0.000 0.803 866 E CB 0.191 29.984 29.700 0.154 0.000 0.755 866 E HN 0.382 nan 8.360 nan 0.000 0.453 867 T N 0.886 115.507 114.554 0.112 0.000 2.652 867 T HA -0.188 4.171 4.350 0.015 0.000 0.267 867 T C 1.971 176.703 174.700 0.054 0.000 1.039 867 T CA 1.594 63.751 62.100 0.095 0.000 1.153 867 T CB -0.542 68.386 68.868 0.099 0.000 0.863 867 T HN 0.365 nan 8.240 nan 0.000 0.428 868 A N 1.124 123.968 122.820 0.040 0.000 1.948 868 A HA -0.106 4.223 4.320 0.015 0.000 0.220 868 A C 2.329 179.918 177.584 0.008 0.000 1.177 868 A CA 1.746 53.790 52.037 0.012 0.000 0.636 868 A CB -0.771 18.228 19.000 -0.001 0.000 0.815 868 A HN 0.491 nan 8.150 nan 0.000 0.449 869 M N -1.340 118.269 119.600 0.015 0.000 2.319 869 M HA -0.126 4.363 4.480 0.015 0.000 0.265 869 M C 1.983 178.288 176.300 0.007 0.000 1.068 869 M CA 1.009 56.313 55.300 0.007 0.000 1.118 869 M CB -0.297 32.300 32.600 -0.004 0.000 1.395 869 M HN 0.605 nan 8.290 nan 0.000 0.435 870 C N -0.379 118.929 119.300 0.014 0.000 2.492 870 C HA 0.045 4.514 4.460 0.015 0.000 0.279 870 C C 2.478 177.474 174.990 0.011 0.000 1.335 870 C CA -0.007 59.017 59.018 0.011 0.000 1.734 870 C CB -0.963 26.786 27.740 0.015 0.000 2.027 870 C HN 0.502 nan 8.230 nan 0.000 0.496 871 L N 0.947 122.177 121.223 0.013 0.000 2.013 871 L HA -0.221 4.128 4.340 0.015 0.000 0.212 871 L C 2.472 179.341 176.870 -0.002 0.000 1.073 871 L CA 1.808 56.650 54.840 0.004 0.000 0.753 871 L CB -0.581 41.474 42.059 -0.005 0.000 0.890 871 L HN 0.353 nan 8.230 nan 0.000 0.432 872 I N -0.427 120.144 120.570 0.003 0.000 2.179 872 I HA -0.287 3.892 4.170 0.015 0.000 0.242 872 I C 2.442 178.573 176.117 0.023 0.000 1.088 872 I CA 1.334 62.648 61.300 0.022 0.000 1.357 872 I CB -0.264 37.765 38.000 0.047 0.000 1.051 872 I HN 0.272 nan 8.210 nan 0.000 0.409 873 E N -0.137 120.070 120.200 0.013 0.000 2.153 873 E HA -0.217 4.142 4.350 0.015 0.000 0.194 873 E C 2.026 178.630 176.600 0.006 0.000 0.988 873 E CA 1.316 57.720 56.400 0.006 0.000 0.811 873 E CB -0.080 29.620 29.700 -0.001 0.000 0.746 873 E HN 0.554 nan 8.360 nan 0.000 0.466 874 C N -0.418 118.886 119.300 0.007 0.000 2.697 874 C HA 0.204 4.673 4.460 0.015 0.000 0.267 874 C C 1.123 176.118 174.990 0.008 0.000 1.278 874 C CA 0.524 59.546 59.018 0.006 0.000 1.708 874 C CB -1.621 26.123 27.740 0.007 0.000 1.860 874 C HN 0.646 nan 8.230 nan 0.000 0.589 875 N N 0.274 118.980 118.700 0.010 0.000 2.783 875 N HA -0.167 4.582 4.740 0.015 0.000 0.247 875 N C -0.390 175.121 175.510 0.001 0.000 1.089 875 N CA 0.946 54.003 53.050 0.011 0.000 0.690 875 N CB -1.866 36.629 38.487 0.014 0.000 0.991 875 N HN 0.631 nan 8.380 nan 0.000 0.552 876 Q N -0.750 119.046 119.800 -0.007 0.000 2.274 876 Q HA 0.544 4.893 4.340 0.015 0.000 0.260 876 Q C -2.495 173.471 176.000 -0.056 0.000 0.974 876 Q CA -1.809 53.987 55.803 -0.012 0.000 0.876 876 Q CB 1.721 30.462 28.738 0.005 0.000 1.297 876 Q HN 0.468 nan 8.270 nan 0.000 0.446 877 P HA -0.002 nan 4.420 nan 0.000 0.267 877 P C -0.696 176.431 177.300 -0.288 0.000 1.201 877 P CA 0.005 62.972 63.100 -0.221 0.000 0.775 877 P CB 0.493 32.120 31.700 -0.122 0.000 0.854 878 V N 3.251 122.857 119.914 -0.514 0.000 2.349 878 V HA 0.278 4.407 4.120 0.015 0.000 0.284 878 V C -0.877 174.913 176.094 -0.508 0.000 1.014 878 V CA -0.292 61.790 62.300 -0.364 0.000 0.826 878 V CB 0.399 32.070 31.823 -0.253 0.000 1.009 878 V HN 0.419 nan 8.190 nan 0.000 0.431 879 Y N 5.542 125.836 120.300 -0.010 0.000 2.686 879 Y HA 0.337 4.897 4.550 0.016 0.000 0.331 879 Y C -1.745 174.184 175.900 0.048 0.000 0.996 879 Y CA -2.010 56.097 58.100 0.012 0.000 1.293 879 Y CB 1.815 40.285 38.460 0.017 0.000 1.092 879 Y HN 0.474 nan 8.280 nan 0.000 0.524 880 P HA -0.263 nan 4.420 nan 0.000 0.217 880 P C 1.900 179.399 177.300 0.331 0.000 1.151 880 P CA 1.197 64.401 63.100 0.172 0.000 0.849 880 P CB 0.426 32.134 31.700 0.013 0.000 0.787 881 L N -0.057 121.384 121.223 0.364 0.000 2.127 881 L HA -0.207 4.142 4.340 0.015 0.000 0.211 881 L C 1.606 178.560 176.870 0.139 0.000 1.089 881 L CA 2.318 57.316 54.840 0.263 0.000 0.757 881 L CB -1.163 41.005 42.059 0.182 0.000 0.899 881 L HN -0.000 nan 8.230 nan 0.000 0.434 882 D N -0.926 119.561 120.400 0.146 0.000 2.271 882 D HA -0.065 4.585 4.640 0.015 0.000 0.206 882 D C 2.272 178.634 176.300 0.103 0.000 0.967 882 D CA 0.435 54.492 54.000 0.095 0.000 0.867 882 D CB 0.189 41.052 40.800 0.105 0.000 0.960 882 D HN 0.368 nan 8.370 nan 0.000 0.509 883 I N -0.248 120.400 120.570 0.132 0.000 2.252 883 I HA -0.204 3.975 4.170 0.015 0.000 0.245 883 I C 2.198 178.383 176.117 0.114 0.000 1.102 883 I CA 0.563 61.933 61.300 0.117 0.000 1.385 883 I CB -0.197 37.871 38.000 0.114 0.000 1.064 883 I HN -0.037 nan 8.210 nan 0.000 0.414 884 V N 1.124 121.123 119.914 0.142 0.000 2.343 884 V HA -0.282 3.847 4.120 0.015 0.000 0.247 884 V C 2.670 178.807 176.094 0.072 0.000 1.051 884 V CA 2.040 64.418 62.300 0.132 0.000 1.036 884 V CB -0.833 31.109 31.823 0.197 0.000 0.654 884 V HN 0.443 nan 8.190 nan 0.000 0.451 885 R N 0.010 120.526 120.500 0.028 0.000 2.083 885 R HA -0.184 4.165 4.340 0.015 0.000 0.237 885 R C 2.329 178.674 176.300 0.075 0.000 1.137 885 R CA 2.249 58.337 56.100 -0.020 0.000 0.951 885 R CB -0.624 29.630 30.300 -0.076 0.000 0.851 885 R HN 0.492 nan 8.270 nan 0.000 0.434 886 T N 1.144 115.747 114.554 0.082 0.000 2.720 886 T HA -0.159 4.200 4.350 0.015 0.000 0.268 886 T C 1.829 176.599 174.700 0.116 0.000 1.037 886 T CA 1.782 63.940 62.100 0.098 0.000 1.144 886 T CB -0.100 68.822 68.868 0.090 0.000 0.864 886 T HN 0.260 nan 8.240 nan 0.000 0.444 887 M N 0.450 120.115 119.600 0.109 0.000 2.067 887 M HA -0.060 4.429 4.480 0.015 0.000 0.260 887 M C 2.518 178.909 176.300 0.152 0.000 1.069 887 M CA 1.635 57.000 55.300 0.109 0.000 1.117 887 M CB -0.401 32.245 32.600 0.077 0.000 1.334 887 M HN 0.080 nan 8.290 nan 0.000 0.407 888 R N 0.253 120.853 120.500 0.167 0.000 2.241 888 R HA -0.132 4.217 4.340 0.015 0.000 0.224 888 R C 1.129 177.654 176.300 0.376 0.000 1.101 888 R CA 0.900 57.149 56.100 0.248 0.000 0.995 888 R CB -0.356 30.077 30.300 0.222 0.000 0.870 888 R HN 0.372 nan 8.270 nan 0.000 0.463 889 D N 0.063 120.629 120.400 0.276 0.000 2.348 889 D HA -0.091 4.558 4.640 0.015 0.000 0.216 889 D C 1.341 177.739 176.300 0.163 0.000 0.970 889 D CA 1.045 55.149 54.000 0.172 0.000 0.889 889 D CB 0.256 41.125 40.800 0.115 0.000 0.912 889 D HN 0.340 nan 8.370 nan 0.000 0.524 890 Q N -1.080 118.910 119.800 0.317 0.000 2.288 890 Q HA 0.242 4.591 4.340 0.015 0.000 0.256 890 Q C 0.497 176.735 176.000 0.395 0.000 0.835 890 Q CA -0.084 55.909 55.803 0.316 0.000 0.958 890 Q CB 1.829 30.689 28.738 0.203 0.000 1.125 890 Q HN -0.067 nan 8.270 nan 0.000 0.513 891 R N 0.343 121.018 120.500 0.292 0.000 2.535 891 R HA 0.558 4.907 4.340 0.015 0.000 0.274 891 R C -1.643 174.570 176.300 -0.145 0.000 1.090 891 R CA -0.295 55.778 56.100 -0.046 0.000 0.930 891 R CB 1.563 31.844 30.300 -0.030 0.000 1.223 891 R HN 0.092 nan 8.270 nan 0.000 0.441 892 A N 3.795 126.291 122.820 -0.540 0.000 2.462 892 A HA 0.306 4.635 4.320 0.015 0.000 0.243 892 A C 0.725 178.259 177.584 -0.084 0.000 1.076 892 A CA 0.363 52.251 52.037 -0.247 0.000 0.773 892 A CB -0.034 18.764 19.000 -0.336 0.000 1.010 892 A HN 1.108 nan 8.150 nan 0.000 0.493 893 M N -0.387 119.217 119.600 0.006 0.000 2.976 893 M HA -0.147 4.342 4.480 0.015 0.000 0.206 893 M C -0.236 176.078 176.300 0.025 0.000 0.591 893 M CA 0.183 55.486 55.300 0.005 0.000 0.777 893 M CB -1.727 30.858 32.600 -0.026 0.000 2.782 893 M HN 0.659 nan 8.290 nan 0.000 0.331 894 M N 1.673 121.296 119.600 0.039 0.000 2.261 894 M HA 0.226 4.715 4.480 0.015 0.000 0.350 894 M C 0.867 177.233 176.300 0.109 0.000 1.343 894 M CA 0.847 56.178 55.300 0.052 0.000 1.003 894 M CB -0.620 32.011 32.600 0.051 0.000 1.848 894 M HN 0.351 nan 8.290 nan 0.000 0.456 895 I N 1.802 122.435 120.570 0.106 0.000 8.032 895 I HA -0.338 3.841 4.170 0.015 0.000 0.126 895 I C 1.106 177.359 176.117 0.227 0.000 1.845 895 I CA 0.217 61.616 61.300 0.165 0.000 2.048 895 I CB -0.576 37.570 38.000 0.244 0.000 3.748 895 I HN 0.832 nan 8.210 nan 0.000 0.173 896 Q N 3.736 123.616 119.800 0.133 0.000 2.008 896 Q HA -0.058 4.291 4.340 0.015 0.000 0.196 896 Q C 1.089 177.211 176.000 0.203 0.000 0.973 896 Q CA 1.945 57.819 55.803 0.118 0.000 0.826 896 Q CB 0.370 29.122 28.738 0.024 0.000 0.894 896 Q HN 0.809 nan 8.270 nan 0.000 0.439 897 T N -2.615 112.036 114.554 0.161 0.000 2.943 897 T HA 0.318 4.677 4.350 0.015 0.000 0.284 897 T C -2.227 172.557 174.700 0.140 0.000 1.015 897 T CA -2.010 60.188 62.100 0.163 0.000 1.042 897 T CB 1.343 70.263 68.868 0.086 0.000 1.055 897 T HN -0.070 nan 8.240 nan 0.000 0.500 898 P HA -0.136 nan 4.420 nan 0.000 0.216 898 P C 1.748 179.044 177.300 -0.007 0.000 1.157 898 P CA 1.271 64.397 63.100 0.044 0.000 0.880 898 P CB -0.150 31.629 31.700 0.133 0.000 0.791 899 S N -0.659 115.064 115.700 0.039 0.000 2.382 899 S HA -0.214 4.265 4.470 0.015 0.000 0.228 899 S C 1.958 176.594 174.600 0.060 0.000 1.027 899 S CA 1.269 59.495 58.200 0.043 0.000 0.991 899 S CB -0.832 62.393 63.200 0.041 0.000 0.823 899 S HN 0.361 nan 8.310 nan 0.000 0.469 900 Q N -0.573 119.262 119.800 0.058 0.000 2.079 900 Q HA -0.109 4.240 4.340 0.015 0.000 0.200 900 Q C 1.921 177.974 176.000 0.089 0.000 0.974 900 Q CA 1.391 57.253 55.803 0.099 0.000 0.840 900 Q CB -0.290 28.498 28.738 0.083 0.000 0.898 900 Q HN 0.616 nan 8.270 nan 0.000 0.430 901 Y N 1.462 121.621 120.300 -0.236 0.000 2.145 901 Y HA -0.233 4.327 4.550 0.016 0.000 0.286 901 Y C 2.442 178.219 175.900 -0.206 0.000 1.145 901 Y CA 1.721 59.585 58.100 -0.393 0.000 1.148 901 Y CB -0.101 37.691 38.460 -1.113 0.000 0.981 901 Y HN -0.083 nan 8.280 nan 0.000 0.507 902 R N -0.814 119.608 120.500 -0.131 0.000 2.083 902 R HA -0.249 4.100 4.340 0.015 0.000 0.237 902 R C 2.295 178.534 176.300 -0.101 0.000 1.137 902 R CA 1.953 57.978 56.100 -0.123 0.000 0.951 902 R CB -0.879 29.411 30.300 -0.016 0.000 0.851 902 R HN 0.428 nan 8.270 nan 0.000 0.434 903 F N 0.590 120.451 119.950 -0.148 0.000 2.069 903 F HA -0.224 4.309 4.527 0.010 0.000 0.298 903 F C 1.998 177.719 175.800 -0.132 0.000 1.113 903 F CA 1.705 59.627 58.000 -0.129 0.000 1.214 903 F CB -0.393 38.538 39.000 -0.114 0.000 0.978 903 F HN -0.175 nan 8.300 nan 0.000 0.474 904 V N -0.971 118.904 119.914 -0.065 0.000 2.427 904 V HA -0.324 3.805 4.120 0.015 0.000 0.248 904 V C 2.558 178.492 176.094 -0.267 0.000 1.051 904 V CA 1.739 63.956 62.300 -0.138 0.000 1.048 904 V CB -0.942 30.855 31.823 -0.044 0.000 0.666 904 V HN 0.569 nan 8.190 nan 0.000 0.456 905 C N -0.232 118.835 119.300 -0.388 0.000 2.466 905 C HA -0.094 4.375 4.460 0.015 0.000 0.278 905 C C 2.648 177.489 174.990 -0.249 0.000 1.288 905 C CA 0.670 59.469 59.018 -0.366 0.000 1.722 905 C CB -0.854 26.600 27.740 -0.476 0.000 2.017 905 C HN 0.601 nan 8.230 nan 0.000 0.488 906 E N 0.978 121.030 120.200 -0.247 0.000 2.152 906 E HA -0.094 4.265 4.350 0.015 0.000 0.192 906 E C 2.319 178.778 176.600 -0.235 0.000 0.983 906 E CA 1.085 57.362 56.400 -0.205 0.000 0.818 906 E CB -0.196 29.394 29.700 -0.183 0.000 0.758 906 E HN 0.667 nan 8.360 nan 0.000 0.467 907 A N 1.470 124.085 122.820 -0.340 0.000 1.873 907 A HA -0.160 4.169 4.320 0.015 0.000 0.215 907 A C 2.169 179.658 177.584 -0.158 0.000 1.186 907 A CA 0.999 52.846 52.037 -0.316 0.000 0.616 907 A CB -0.557 18.194 19.000 -0.415 0.000 0.823 907 A HN 0.119 nan 8.150 nan 0.000 0.442 908 I N -0.962 119.524 120.570 -0.140 0.000 2.286 908 I HA -0.231 3.948 4.170 0.015 0.000 0.248 908 I C 2.402 178.491 176.117 -0.047 0.000 1.115 908 I CA 1.117 62.367 61.300 -0.083 0.000 1.392 908 I CB -0.146 37.792 38.000 -0.104 0.000 1.065 908 I HN 0.353 nan 8.210 nan 0.000 0.418 909 L N 1.226 122.409 121.223 -0.068 0.000 2.156 909 L HA -0.161 4.188 4.340 0.015 0.000 0.208 909 L C 2.768 179.655 176.870 0.028 0.000 1.095 909 L CA 2.058 56.890 54.840 -0.012 0.000 0.770 909 L CB -0.656 41.375 42.059 -0.047 0.000 0.914 909 L HN 0.128 nan 8.230 nan 0.000 0.439 910 K N -1.200 119.185 120.400 -0.027 0.000 2.155 910 K HA -0.022 4.307 4.320 0.015 0.000 0.203 910 K C 2.084 178.678 176.600 -0.011 0.000 1.052 910 K CA 1.580 57.852 56.287 -0.026 0.000 0.948 910 K CB -1.521 30.944 32.500 -0.059 0.000 0.728 910 K HN 0.244 nan 8.250 nan 0.000 0.448 911 V N -0.213 119.699 119.914 -0.004 0.000 2.515 911 V HA -0.132 3.997 4.120 0.015 0.000 0.250 911 V C 2.128 178.247 176.094 0.041 0.000 1.058 911 V CA 1.701 64.005 62.300 0.007 0.000 1.064 911 V CB -0.446 31.380 31.823 0.005 0.000 0.675 911 V HN 0.723 nan 8.190 nan 0.000 0.461 912 Y N 0.794 121.059 120.300 -0.058 0.000 2.583 912 Y HA 0.143 4.702 4.550 0.015 0.000 0.293 912 Y C 1.186 177.059 175.900 -0.045 0.000 1.157 912 Y CA 0.512 58.580 58.100 -0.054 0.000 1.315 912 Y CB 0.309 38.731 38.460 -0.062 0.000 1.021 912 Y HN 0.439 nan 8.280 nan 0.000 0.536 913 E N 0.000 120.138 120.200 -0.104 0.000 2.725 913 E HA 0.000 4.359 4.350 0.015 0.000 0.291 913 E CA 0.000 56.309 56.400 -0.151 0.000 0.976 913 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 913 E HN 0.000 nan 8.360 nan 0.000 0.440