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 1fzd_1_D DATA FIRST_RESID 651 DATA SEQUENCE GGWLLIQQRM DGSLNFNRTW QDYKRGFGSL NDEGEGEFWL GNDYLHLLTQ DATA SEQUENCE RGSVLRVELE DWAGNEAYAE YHFRVGSEAE GYALQVSSYE GTAGDALIEG DATA SEQUENCE SVEEGAEYTS HNNMQFSTFD RDADQWEENc AEVYGGGWWY NNcQAANLNG DATA SEQUENCE IYYPGGSYDP RNNSPYEIEN GVVWVSFRGA DYSLRAVRMK IRPLVTQ 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 651 G HA2 0.000 nan 3.960 nan 0.000 0.244 651 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 651 G C 0.000 174.882 174.900 -0.030 0.000 0.946 651 G CA 0.000 45.112 45.100 0.020 0.000 0.502 652 G N -0.365 108.339 108.800 -0.159 0.000 3.088 652 G HA2 0.314 4.276 3.960 0.002 0.000 0.217 652 G HA3 0.314 4.276 3.960 0.002 0.000 0.217 652 G C 0.209 175.024 174.900 -0.141 0.000 1.159 652 G CA -0.511 44.485 45.100 -0.174 0.000 0.760 652 G HN 0.481 nan 8.290 nan 0.000 0.550 653 W N 0.380 121.672 121.300 -0.014 0.000 2.237 653 W HA 0.576 5.237 4.660 0.002 0.000 0.335 653 W C 0.135 176.655 176.519 0.002 0.000 1.230 653 W CA -0.916 56.423 57.345 -0.009 0.000 1.253 653 W CB 0.922 30.372 29.460 -0.016 0.000 1.129 653 W HN 0.025 nan 8.180 nan 0.000 0.590 654 L N 1.215 122.620 121.223 0.303 0.000 2.388 654 L HA 0.682 5.024 4.340 0.002 0.000 0.264 654 L C -1.178 175.799 176.870 0.179 0.000 0.998 654 L CA -1.310 53.646 54.840 0.193 0.000 0.817 654 L CB 0.740 42.883 42.059 0.140 0.000 1.338 654 L HN 0.189 nan 8.230 nan 0.000 0.414 655 L N 3.142 124.467 121.223 0.170 0.000 2.380 655 L HA 0.405 4.746 4.340 0.002 0.000 0.273 655 L C 0.691 177.718 176.870 0.263 0.000 1.138 655 L CA 0.491 55.455 54.840 0.208 0.000 0.832 655 L CB 1.151 43.376 42.059 0.278 0.000 1.124 655 L HN 0.906 nan 8.230 nan 0.000 0.454 656 I N -0.556 120.036 120.570 0.036 0.000 4.403 656 I HA 0.367 4.538 4.170 0.002 0.000 0.331 656 I C 0.083 175.762 176.117 -0.730 0.000 1.327 656 I CA -0.061 61.104 61.300 -0.225 0.000 1.175 656 I CB 0.481 38.342 38.000 -0.232 0.000 1.165 656 I HN 0.530 nan 8.210 nan 0.000 0.413 657 Q N 1.967 121.426 119.800 -0.569 0.000 2.479 657 Q HA 0.426 4.767 4.340 0.002 0.000 0.276 657 Q C -1.998 173.912 176.000 -0.149 0.000 0.989 657 Q CA -0.342 55.164 55.803 -0.495 0.000 0.864 657 Q CB 2.943 31.698 28.738 0.029 0.000 1.444 657 Q HN 0.493 nan 8.270 nan 0.000 0.388 658 Q N 2.486 122.282 119.800 -0.006 0.000 2.438 658 Q HA 0.495 4.837 4.340 0.002 0.000 0.272 658 Q C -1.657 174.436 176.000 0.155 0.000 0.994 658 Q CA -0.632 55.248 55.803 0.128 0.000 0.887 658 Q CB 1.567 30.452 28.738 0.245 0.000 1.432 658 Q HN 0.562 nan 8.270 nan 0.000 0.392 659 R N 3.657 124.203 120.500 0.077 0.000 2.686 659 R HA 0.550 4.892 4.340 0.002 0.000 0.286 659 R C 0.112 176.440 176.300 0.047 0.000 0.969 659 R CA -0.422 55.702 56.100 0.040 0.000 0.898 659 R CB 1.528 31.837 30.300 0.015 0.000 1.183 659 R HN 1.010 nan 8.270 nan 0.000 0.456 660 M N -1.426 118.159 119.600 -0.026 0.000 1.893 660 M HA 0.224 4.705 4.480 0.002 0.000 0.389 660 M C -0.668 175.541 176.300 -0.151 0.000 0.807 660 M CA 0.185 55.465 55.300 -0.034 0.000 1.178 660 M CB 0.745 33.340 32.600 -0.009 0.000 2.351 660 M HN 0.385 nan 8.290 nan 0.000 0.819 661 D N -0.242 119.915 120.400 -0.405 0.000 2.475 661 D HA 0.258 4.899 4.640 0.002 0.000 0.306 661 D C 1.105 176.912 176.300 -0.822 0.000 1.304 661 D CA 0.673 54.384 54.000 -0.482 0.000 0.862 661 D CB 0.009 40.721 40.800 -0.147 0.000 1.306 661 D HN 0.548 nan 8.370 nan 0.000 0.494 662 G N 0.755 108.912 108.800 -1.072 0.000 2.148 662 G HA2 -0.357 3.604 3.960 0.002 0.000 0.254 662 G HA3 -0.357 3.604 3.960 0.002 0.000 0.254 662 G C 1.186 175.979 174.900 -0.178 0.000 0.981 662 G CA 1.043 45.761 45.100 -0.638 0.000 0.670 662 G HN 0.877 nan 8.290 nan 0.000 0.528 663 S N -1.230 114.403 115.700 -0.112 0.000 2.461 663 S HA 0.326 4.797 4.470 0.002 0.000 0.228 663 S C 1.136 175.766 174.600 0.050 0.000 1.005 663 S CA 0.379 58.572 58.200 -0.013 0.000 0.942 663 S CB 0.409 63.605 63.200 -0.007 0.000 0.776 663 S HN 0.575 nan 8.310 nan 0.000 0.514 664 L N 2.837 124.134 121.223 0.124 0.000 2.292 664 L HA 0.401 4.743 4.340 0.002 0.000 0.284 664 L C -0.233 176.767 176.870 0.217 0.000 1.065 664 L CA -0.620 54.323 54.840 0.172 0.000 0.806 664 L CB 1.068 43.297 42.059 0.283 0.000 1.175 664 L HN 0.199 nan 8.230 nan 0.000 0.431 665 N N 2.906 121.649 118.700 0.071 0.000 2.475 665 N HA 0.037 4.779 4.740 0.002 0.000 0.267 665 N C -0.014 175.489 175.510 -0.013 0.000 1.169 665 N CA 0.377 53.462 53.050 0.059 0.000 0.947 665 N CB 0.610 39.078 38.487 -0.031 0.000 1.061 665 N HN 0.370 nan 8.380 nan 0.000 0.466 666 F N 0.950 120.922 119.950 0.036 0.000 2.720 666 F HA 0.271 4.799 4.527 0.002 0.000 0.301 666 F C 1.057 176.942 175.800 0.142 0.000 1.103 666 F CA -0.341 57.725 58.000 0.109 0.000 1.291 666 F CB 0.016 39.171 39.000 0.258 0.000 1.086 666 F HN 0.455 nan 8.300 nan 0.000 0.592 667 N N 2.219 121.056 118.700 0.229 0.000 2.819 667 N HA 0.066 4.808 4.740 0.002 0.000 0.284 667 N C -0.324 175.348 175.510 0.271 0.000 1.196 667 N CA 0.286 53.492 53.050 0.259 0.000 1.114 667 N CB -0.240 38.334 38.487 0.146 0.000 1.437 667 N HN 0.204 nan 8.380 nan 0.000 0.518 668 R N -0.755 119.944 120.500 0.333 0.000 2.939 668 R HA 0.447 4.789 4.340 0.002 0.000 0.254 668 R C 0.346 176.832 176.300 0.311 0.000 1.123 668 R CA -0.875 55.354 56.100 0.214 0.000 1.020 668 R CB 0.517 30.580 30.300 -0.396 0.000 1.206 668 R HN 0.319 nan 8.270 nan 0.000 0.491 669 T N -2.665 111.957 114.554 0.113 0.000 2.788 669 T HA -0.031 4.321 4.350 0.002 0.000 0.287 669 T C 1.055 175.868 174.700 0.188 0.000 1.007 669 T CA -0.715 61.354 62.100 -0.053 0.000 1.005 669 T CB 0.773 69.633 68.868 -0.015 0.000 1.012 669 T HN 0.688 nan 8.240 nan 0.000 0.530 670 W N 1.114 122.405 121.300 -0.015 0.000 2.318 670 W HA -0.269 4.393 4.660 0.003 0.000 0.313 670 W C 2.206 178.827 176.519 0.170 0.000 1.221 670 W CA 2.210 59.629 57.345 0.123 0.000 1.266 670 W CB -0.342 29.159 29.460 0.068 0.000 1.150 670 W HN 0.964 nan 8.180 nan 0.000 0.496 671 Q N 0.219 120.168 119.800 0.249 0.000 2.124 671 Q HA -0.216 4.126 4.340 0.002 0.000 0.202 671 Q C 1.641 177.691 176.000 0.084 0.000 0.977 671 Q CA 2.092 57.984 55.803 0.148 0.000 0.850 671 Q CB -0.427 28.409 28.738 0.162 0.000 0.901 671 Q HN 0.075 nan 8.270 nan 0.000 0.429 672 D N -0.333 120.109 120.400 0.070 0.000 2.117 672 D HA -0.150 4.491 4.640 0.002 0.000 0.197 672 D C 1.516 177.894 176.300 0.129 0.000 0.987 672 D CA 1.143 55.168 54.000 0.041 0.000 0.829 672 D CB -0.348 40.351 40.800 -0.169 0.000 0.961 672 D HN 0.381 nan 8.370 nan 0.000 0.460 673 Y N 0.839 121.178 120.300 0.065 0.000 2.293 673 Y HA -0.097 4.455 4.550 0.003 0.000 0.291 673 Y C 2.363 178.212 175.900 -0.085 0.000 1.137 673 Y CA 1.031 59.133 58.100 0.003 0.000 1.202 673 Y CB 0.008 38.360 38.460 -0.181 0.000 0.990 673 Y HN -0.108 nan 8.280 nan 0.000 0.537 674 K N 0.514 120.852 120.400 -0.103 0.000 2.062 674 K HA -0.132 4.189 4.320 0.002 0.000 0.205 674 K C 1.967 178.557 176.600 -0.017 0.000 1.051 674 K CA 1.353 57.539 56.287 -0.167 0.000 0.941 674 K CB -0.014 32.403 32.500 -0.138 0.000 0.719 674 K HN 0.169 nan 8.250 nan 0.000 0.440 675 R N -0.491 120.038 120.500 0.048 0.000 2.127 675 R HA 0.144 4.485 4.340 0.002 0.000 0.217 675 R C 0.126 176.461 176.300 0.058 0.000 1.074 675 R CA 0.559 56.693 56.100 0.057 0.000 0.991 675 R CB 0.490 30.830 30.300 0.066 0.000 0.895 675 R HN 0.392 nan 8.270 nan 0.000 0.450 676 G N 0.646 109.518 108.800 0.121 0.000 2.674 676 G HA2 -0.015 3.946 3.960 0.002 0.000 0.686 676 G HA3 -0.015 3.946 3.960 0.002 0.000 0.686 676 G C -0.762 174.213 174.900 0.124 0.000 1.195 676 G CA -0.675 44.458 45.100 0.056 0.000 0.776 676 G HN 0.209 nan 8.290 nan 0.000 0.654 677 F N -0.302 119.669 119.950 0.035 0.000 2.662 677 F HA 0.934 5.462 4.527 0.002 0.000 0.312 677 F C 0.814 176.634 175.800 0.034 0.000 1.113 677 F CA -0.309 57.671 58.000 -0.034 0.000 0.951 677 F CB 1.141 40.042 39.000 -0.166 0.000 1.344 677 F HN 2.478 nan 8.300 nan 0.000 0.462 678 G N 1.054 109.997 108.800 0.239 0.000 2.741 678 G HA2 0.440 4.401 3.960 0.002 0.000 0.222 678 G HA3 0.440 4.401 3.960 0.002 0.000 0.222 678 G C -0.733 174.232 174.900 0.109 0.000 1.364 678 G CA -0.202 45.009 45.100 0.184 0.000 0.866 678 G HN 2.529 nan 8.290 nan 0.000 0.555 679 S N -1.742 113.995 115.700 0.063 0.000 2.587 679 S HA 0.749 5.220 4.470 0.002 0.000 0.269 679 S C -0.910 173.598 174.600 -0.154 0.000 1.154 679 S CA -0.867 57.276 58.200 -0.094 0.000 0.824 679 S CB 1.921 65.072 63.200 -0.082 0.000 1.118 679 S HN 1.304 nan 8.310 nan 0.000 0.462 680 L N 1.976 123.012 121.223 -0.312 0.000 2.313 680 L HA 0.623 4.964 4.340 0.002 0.000 0.268 680 L C -0.254 176.520 176.870 -0.160 0.000 1.010 680 L CA -0.762 53.925 54.840 -0.255 0.000 0.814 680 L CB 1.878 43.667 42.059 -0.449 0.000 1.304 680 L HN 1.047 nan 8.230 nan 0.000 0.441 681 N N -0.932 117.707 118.700 -0.103 0.000 2.671 681 N HA 0.151 4.893 4.740 0.002 0.000 0.303 681 N C 0.294 175.764 175.510 -0.067 0.000 1.277 681 N CA -0.598 52.409 53.050 -0.072 0.000 0.933 681 N CB 0.283 38.744 38.487 -0.043 0.000 1.190 681 N HN 0.417 nan 8.380 nan 0.000 0.600 682 D N 0.123 120.494 120.400 -0.049 0.000 2.126 682 D HA -0.229 4.413 4.640 0.002 0.000 0.190 682 D C 1.050 177.330 176.300 -0.033 0.000 1.001 682 D CA 1.690 55.667 54.000 -0.039 0.000 0.841 682 D CB -0.202 40.581 40.800 -0.029 0.000 0.949 682 D HN 0.700 nan 8.370 nan 0.000 0.446 683 E N 0.184 120.366 120.200 -0.029 0.000 2.268 683 E HA 0.006 4.357 4.350 0.002 0.000 0.195 683 E C 1.497 178.083 176.600 -0.024 0.000 0.995 683 E CA 0.898 57.285 56.400 -0.022 0.000 0.836 683 E CB -0.050 29.640 29.700 -0.016 0.000 0.763 683 E HN 0.470 nan 8.360 nan 0.000 0.491 684 G N 1.886 110.663 108.800 -0.038 0.000 2.130 684 G HA2 -0.247 3.715 3.960 0.002 0.000 0.216 684 G HA3 -0.247 3.715 3.960 0.002 0.000 0.216 684 G C -0.236 174.652 174.900 -0.020 0.000 0.999 684 G CA 0.190 45.266 45.100 -0.040 0.000 0.686 684 G HN 0.303 nan 8.290 nan 0.000 0.515 685 E N -0.544 119.644 120.200 -0.019 0.000 2.227 685 E HA 0.681 5.032 4.350 0.002 0.000 0.268 685 E C 0.566 177.170 176.600 0.008 0.000 0.990 685 E CA -0.129 56.273 56.400 0.003 0.000 0.856 685 E CB 1.861 31.561 29.700 0.000 0.000 1.159 685 E HN 1.448 nan 8.360 nan 0.000 0.401 686 G N 1.125 109.952 108.800 0.044 0.000 2.362 686 G HA2 -0.066 3.895 3.960 0.002 0.000 0.656 686 G HA3 -0.066 3.895 3.960 0.002 0.000 0.656 686 G C -1.379 173.625 174.900 0.173 0.000 1.376 686 G CA -1.013 44.130 45.100 0.072 0.000 0.971 686 G HN 0.421 nan 8.290 nan 0.000 0.636 687 E N -0.464 119.868 120.200 0.220 0.000 2.204 687 E HA 0.761 5.112 4.350 0.002 0.000 0.276 687 E C -0.361 176.523 176.600 0.474 0.000 0.974 687 E CA -0.499 56.113 56.400 0.354 0.000 0.815 687 E CB 2.184 32.086 29.700 0.338 0.000 1.119 687 E HN 1.024 nan 8.360 nan 0.000 0.393 688 F N -0.424 119.675 119.950 0.248 0.000 2.900 688 F HA 0.511 5.040 4.527 0.003 0.000 0.321 688 F C -2.326 173.480 175.800 0.011 0.000 1.160 688 F CA -1.270 56.740 58.000 0.018 0.000 0.890 688 F CB 1.211 40.187 39.000 -0.039 0.000 1.334 688 F HN 0.557 nan 8.300 nan 0.000 0.459 689 W N 4.562 125.315 121.300 -0.913 0.000 2.830 689 W HA 0.415 5.076 4.660 0.002 0.000 0.335 689 W C -0.520 175.655 176.519 -0.573 0.000 1.043 689 W CA -0.877 55.913 57.345 -0.925 0.000 1.239 689 W CB 2.161 30.845 29.460 -1.294 0.000 1.378 689 W HN 0.858 nan 8.180 nan 0.000 0.456 690 L N 5.075 125.738 121.223 -0.932 0.000 2.079 690 L HA 0.163 4.504 4.340 0.002 0.000 0.210 690 L C 0.927 177.586 176.870 -0.351 0.000 1.081 690 L CA 2.730 57.343 54.840 -0.379 0.000 0.752 690 L CB -0.737 41.180 42.059 -0.237 0.000 0.896 690 L HN 0.704 nan 8.230 nan 0.000 0.433 691 G N -1.399 107.060 108.800 -0.569 0.000 3.239 691 G HA2 -0.166 3.795 3.960 0.002 0.000 0.666 691 G HA3 -0.166 3.795 3.960 0.002 0.000 0.666 691 G C 0.062 174.852 174.900 -0.184 0.000 1.313 691 G CA -0.118 44.897 45.100 -0.143 0.000 1.001 691 G HN 0.084 nan 8.290 nan 0.000 0.573 692 N N 0.783 119.335 118.700 -0.247 0.000 2.244 692 N HA -0.069 4.672 4.740 0.002 0.000 0.183 692 N C 1.648 176.909 175.510 -0.415 0.000 1.016 692 N CA 1.325 54.003 53.050 -0.619 0.000 0.866 692 N CB 0.032 37.509 38.487 -1.683 0.000 0.980 692 N HN 0.629 nan 8.380 nan 0.000 0.430 693 D N -0.261 120.039 120.400 -0.166 0.000 2.097 693 D HA -0.142 4.500 4.640 0.002 0.000 0.195 693 D C 1.736 178.143 176.300 0.179 0.000 0.989 693 D CA 0.780 54.869 54.000 0.147 0.000 0.827 693 D CB -0.298 40.611 40.800 0.182 0.000 0.966 693 D HN 0.239 nan 8.370 nan 0.000 0.456 694 Y N 0.717 121.009 120.300 -0.014 0.000 2.293 694 Y HA -0.096 4.455 4.550 0.003 0.000 0.291 694 Y C 2.031 177.915 175.900 -0.026 0.000 1.137 694 Y CA 0.596 58.686 58.100 -0.016 0.000 1.202 694 Y CB -0.312 38.125 38.460 -0.039 0.000 0.990 694 Y HN -0.076 nan 8.280 nan 0.000 0.537 695 L N -0.321 120.882 121.223 -0.033 0.000 2.056 695 L HA -0.172 4.169 4.340 0.002 0.000 0.207 695 L C 2.409 179.250 176.870 -0.048 0.000 1.078 695 L CA 2.304 57.095 54.840 -0.082 0.000 0.749 695 L CB -1.258 40.756 42.059 -0.076 0.000 0.901 695 L HN 0.351 nan 8.230 nan 0.000 0.433 696 H N -0.932 118.107 119.070 -0.053 0.000 2.289 696 H HA -0.217 4.340 4.556 0.002 0.000 0.294 696 H C 2.027 177.320 175.328 -0.059 0.000 1.095 696 H CA 2.459 58.505 56.048 -0.004 0.000 1.256 696 H CB -0.340 29.501 29.762 0.132 0.000 1.359 696 H HN 0.229 nan 8.280 nan 0.000 0.487 697 L N 0.233 121.301 121.223 -0.258 0.000 2.042 697 L HA -0.152 4.189 4.340 0.002 0.000 0.210 697 L C 2.617 179.281 176.870 -0.344 0.000 1.076 697 L CA 1.428 56.072 54.840 -0.325 0.000 0.749 697 L CB -1.079 40.864 42.059 -0.194 0.000 0.893 697 L HN 0.395 nan 8.230 nan 0.000 0.432 698 L N -1.737 119.255 121.223 -0.384 0.000 2.362 698 L HA -0.145 4.196 4.340 0.002 0.000 0.219 698 L C 1.776 178.534 176.870 -0.186 0.000 1.134 698 L CA 0.873 55.522 54.840 -0.318 0.000 0.807 698 L CB -0.398 41.465 42.059 -0.327 0.000 0.927 698 L HN 0.232 nan 8.230 nan 0.000 0.447 699 T N -1.628 112.811 114.554 -0.193 0.000 3.054 699 T HA 0.018 4.369 4.350 0.002 0.000 0.255 699 T C 1.654 176.252 174.700 -0.170 0.000 1.035 699 T CA -0.064 61.947 62.100 -0.148 0.000 0.941 699 T CB 0.262 69.022 68.868 -0.180 0.000 1.026 699 T HN 0.277 nan 8.240 nan 0.000 0.533 700 Q N 1.046 120.711 119.800 -0.224 0.000 2.133 700 Q HA -0.112 4.230 4.340 0.002 0.000 0.208 700 Q C 1.574 177.503 176.000 -0.119 0.000 0.991 700 Q CA 1.392 57.077 55.803 -0.197 0.000 0.867 700 Q CB -0.098 28.521 28.738 -0.199 0.000 0.911 700 Q HN 0.393 nan 8.270 nan 0.000 0.417 701 R N -0.129 120.309 120.500 -0.103 0.000 2.426 701 R HA 0.229 4.571 4.340 0.002 0.000 0.263 701 R C 0.209 176.465 176.300 -0.073 0.000 0.961 701 R CA 0.327 56.380 56.100 -0.079 0.000 1.086 701 R CB 0.774 31.030 30.300 -0.073 0.000 1.186 701 R HN 0.255 nan 8.270 nan 0.000 0.537 702 G N 0.727 109.484 108.800 -0.072 0.000 2.699 702 G HA2 -0.156 3.806 3.960 0.002 0.000 0.686 702 G HA3 -0.156 3.806 3.960 0.002 0.000 0.686 702 G C -0.560 174.325 174.900 -0.026 0.000 1.301 702 G CA -0.428 44.638 45.100 -0.056 0.000 0.816 702 G HN 0.334 nan 8.290 nan 0.000 0.595 703 S N -2.127 113.592 115.700 0.032 0.000 2.595 703 S HA 0.729 5.201 4.470 0.002 0.000 0.270 703 S C -1.125 173.590 174.600 0.192 0.000 1.145 703 S CA -0.167 58.092 58.200 0.098 0.000 0.825 703 S CB 1.888 65.195 63.200 0.179 0.000 1.107 703 S HN 1.938 nan 8.310 nan 0.000 0.461 704 V N 1.963 122.001 119.914 0.206 0.000 2.370 704 V HA 0.610 4.732 4.120 0.002 0.000 0.283 704 V C -0.495 175.821 176.094 0.369 0.000 1.023 704 V CA -0.612 61.873 62.300 0.309 0.000 0.857 704 V CB 1.109 33.078 31.823 0.244 0.000 0.985 704 V HN 0.868 nan 8.190 nan 0.000 0.443 705 L N 6.031 127.424 121.223 0.283 0.000 2.307 705 L HA 0.646 4.988 4.340 0.002 0.000 0.282 705 L C -0.112 176.821 176.870 0.105 0.000 1.051 705 L CA 0.031 54.904 54.840 0.054 0.000 0.804 705 L CB 1.156 42.997 42.059 -0.364 0.000 1.197 705 L HN 0.675 nan 8.230 nan 0.000 0.431 706 R N 4.032 124.477 120.500 -0.091 0.000 2.439 706 R HA 0.646 4.988 4.340 0.002 0.000 0.310 706 R C -1.807 174.352 176.300 -0.235 0.000 0.955 706 R CA -0.657 55.295 56.100 -0.245 0.000 0.853 706 R CB 1.552 31.394 30.300 -0.764 0.000 1.171 706 R HN 0.589 nan 8.270 nan 0.000 0.449 707 V N 4.281 124.111 119.914 -0.140 0.000 2.394 707 V HA 0.315 4.437 4.120 0.002 0.000 0.282 707 V C -0.285 175.659 176.094 -0.251 0.000 1.031 707 V CA -0.463 61.726 62.300 -0.185 0.000 0.881 707 V CB 1.555 33.243 31.823 -0.226 0.000 0.982 707 V HN 0.788 nan 8.190 nan 0.000 0.451 708 E N 5.158 125.215 120.200 -0.238 0.000 2.199 708 E HA 0.676 5.027 4.350 0.002 0.000 0.265 708 E C -1.321 175.149 176.600 -0.215 0.000 0.882 708 E CA -0.543 55.723 56.400 -0.223 0.000 0.759 708 E CB 2.313 31.894 29.700 -0.199 0.000 1.148 708 E HN 0.515 nan 8.360 nan 0.000 0.412 709 L N 1.926 122.991 121.223 -0.263 0.000 2.341 709 L HA 0.601 4.943 4.340 0.002 0.000 0.267 709 L C -0.374 176.460 176.870 -0.060 0.000 1.009 709 L CA -0.777 53.954 54.840 -0.181 0.000 0.819 709 L CB 2.100 43.952 42.059 -0.345 0.000 1.323 709 L HN 0.536 nan 8.230 nan 0.000 0.425 710 E N 1.397 121.639 120.200 0.070 0.000 2.304 710 E HA 0.239 4.591 4.350 0.002 0.000 0.277 710 E C -1.843 174.832 176.600 0.125 0.000 0.898 710 E CA -0.646 55.807 56.400 0.088 0.000 0.764 710 E CB 2.204 31.892 29.700 -0.020 0.000 1.216 710 E HN 0.696 nan 8.360 nan 0.000 0.419 711 D N 1.830 122.345 120.400 0.191 0.000 2.466 711 D HA 0.100 4.742 4.640 0.002 0.000 0.262 711 D C 0.322 176.702 176.300 0.134 0.000 1.177 711 D CA -0.483 53.653 54.000 0.226 0.000 1.035 711 D CB 0.281 41.170 40.800 0.149 0.000 1.105 711 D HN 0.526 nan 8.370 nan 0.000 0.551 712 W N -0.597 120.858 121.300 0.259 0.000 3.096 712 W HA 0.329 4.989 4.660 0.001 0.000 0.241 712 W C 1.337 177.931 176.519 0.125 0.000 1.316 712 W CA 0.351 57.787 57.345 0.152 0.000 1.520 712 W CB -0.162 29.350 29.460 0.086 0.000 1.128 712 W HN 0.552 nan 8.180 nan 0.000 0.707 713 A N -0.608 122.374 122.820 0.270 0.000 2.508 713 A HA 0.562 4.884 4.320 0.002 0.000 0.257 713 A C 1.679 179.332 177.584 0.115 0.000 1.226 713 A CA 0.388 52.531 52.037 0.176 0.000 0.947 713 A CB -0.355 18.731 19.000 0.144 0.000 1.079 713 A HN 0.447 nan 8.150 nan 0.000 0.531 714 G N 0.254 109.111 108.800 0.095 0.000 2.148 714 G HA2 -0.251 3.711 3.960 0.002 0.000 0.254 714 G HA3 -0.251 3.711 3.960 0.002 0.000 0.254 714 G C -0.139 174.806 174.900 0.074 0.000 0.981 714 G CA 0.151 45.288 45.100 0.061 0.000 0.670 714 G HN 0.505 nan 8.290 nan 0.000 0.528 715 N N 0.837 119.601 118.700 0.107 0.000 2.525 715 N HA 0.451 5.193 4.740 0.002 0.000 0.271 715 N C 0.195 175.821 175.510 0.193 0.000 1.194 715 N CA 0.352 53.485 53.050 0.138 0.000 0.964 715 N CB 0.962 39.543 38.487 0.157 0.000 1.126 715 N HN 0.600 nan 8.380 nan 0.000 0.452 716 E N -0.192 120.084 120.200 0.125 0.000 2.336 716 E HA 0.802 5.153 4.350 0.002 0.000 0.267 716 E C -1.067 175.437 176.600 -0.161 0.000 0.906 716 E CA -1.031 55.374 56.400 0.009 0.000 0.781 716 E CB 2.178 31.863 29.700 -0.025 0.000 1.261 716 E HN 0.643 nan 8.360 nan 0.000 0.436 717 A N 1.166 123.735 122.820 -0.419 0.000 2.609 717 A HA 0.710 5.031 4.320 0.002 0.000 0.291 717 A C -2.040 175.314 177.584 -0.383 0.000 1.096 717 A CA -0.688 51.035 52.037 -0.524 0.000 0.684 717 A CB 1.064 19.436 19.000 -1.047 0.000 1.282 717 A HN 0.624 nan 8.150 nan 0.000 0.412 718 Y N -1.780 118.267 120.300 -0.421 0.000 2.597 718 Y HA 0.878 5.430 4.550 0.002 0.000 0.340 718 Y C -0.582 175.129 175.900 -0.317 0.000 1.097 718 Y CA -0.957 56.914 58.100 -0.381 0.000 1.037 718 Y CB 1.269 39.550 38.460 -0.299 0.000 1.305 718 Y HN 1.550 nan 8.280 nan 0.000 0.463 719 A N 1.983 124.619 122.820 -0.307 0.000 2.422 719 A HA 0.715 5.036 4.320 0.002 0.000 0.302 719 A C -1.483 176.040 177.584 -0.101 0.000 1.041 719 A CA -0.762 51.118 52.037 -0.263 0.000 0.708 719 A CB 1.655 20.694 19.000 0.066 0.000 1.257 719 A HN 0.814 nan 8.150 nan 0.000 0.414 720 E N 0.332 120.382 120.200 -0.250 0.000 2.238 720 E HA 0.663 5.014 4.350 0.002 0.000 0.267 720 E C -1.866 174.602 176.600 -0.219 0.000 0.887 720 E CA -0.362 55.996 56.400 -0.070 0.000 0.769 720 E CB 2.085 31.814 29.700 0.048 0.000 1.187 720 E HN 0.615 nan 8.360 nan 0.000 0.416 721 Y N -0.584 119.775 120.300 0.100 0.000 2.597 721 Y HA 0.260 4.812 4.550 0.002 0.000 0.340 721 Y C -0.426 175.598 175.900 0.206 0.000 1.097 721 Y CA -0.905 57.258 58.100 0.106 0.000 1.037 721 Y CB 1.382 39.936 38.460 0.157 0.000 1.305 721 Y HN 0.505 nan 8.280 nan 0.000 0.463 722 H N 1.361 120.624 119.070 0.322 0.000 2.683 722 H HA 0.378 4.936 4.556 0.002 0.000 0.339 722 H C -1.340 174.168 175.328 0.300 0.000 1.081 722 H CA -0.210 55.983 56.048 0.243 0.000 1.432 722 H CB 0.946 30.800 29.762 0.154 0.000 1.462 722 H HN 0.458 nan 8.280 nan 0.000 0.557 723 F N 2.767 122.828 119.950 0.185 0.000 2.581 723 F HA 0.482 5.010 4.527 0.003 0.000 0.311 723 F C -1.325 174.484 175.800 0.015 0.000 1.113 723 F CA -0.755 57.282 58.000 0.061 0.000 0.935 723 F CB 1.301 40.337 39.000 0.060 0.000 1.232 723 F HN 0.421 nan 8.300 nan 0.000 0.445 724 R N 3.959 124.160 120.500 -0.499 0.000 2.725 724 R HA 0.786 5.128 4.340 0.002 0.000 0.277 724 R C -1.947 173.968 176.300 -0.642 0.000 0.987 724 R CA -1.222 54.575 56.100 -0.504 0.000 0.901 724 R CB 2.667 32.850 30.300 -0.195 0.000 1.207 724 R HN 0.497 nan 8.270 nan 0.000 0.463 725 V N 1.690 121.364 119.914 -0.401 0.000 2.487 725 V HA 0.427 4.548 4.120 0.002 0.000 0.298 725 V C 0.606 176.799 176.094 0.165 0.000 1.028 725 V CA -0.695 61.519 62.300 -0.144 0.000 0.860 725 V CB 1.758 33.534 31.823 -0.078 0.000 0.991 725 V HN 0.971 nan 8.190 nan 0.000 0.427 726 G N 3.147 112.028 108.800 0.134 0.000 2.651 726 G HA2 0.403 4.365 3.960 0.002 0.000 0.260 726 G HA3 0.403 4.365 3.960 0.002 0.000 0.260 726 G C 0.460 175.207 174.900 -0.255 0.000 1.216 726 G CA 0.285 45.413 45.100 0.047 0.000 0.913 726 G HN 0.930 nan 8.290 nan 0.000 0.535 727 S N -1.364 113.956 115.700 -0.634 0.000 2.634 727 S HA 0.120 4.592 4.470 0.002 0.000 0.261 727 S C 1.271 175.512 174.600 -0.598 0.000 1.271 727 S CA 0.447 58.114 58.200 -0.888 0.000 0.985 727 S CB 1.365 64.239 63.200 -0.543 0.000 0.968 727 S HN 0.760 nan 8.310 nan 0.000 0.568 728 E N 0.625 120.445 120.200 -0.632 0.000 2.118 728 E HA -0.189 4.163 4.350 0.002 0.000 0.195 728 E C 2.155 178.566 176.600 -0.314 0.000 0.992 728 E CA 1.247 57.209 56.400 -0.731 0.000 0.804 728 E CB -0.639 28.880 29.700 -0.300 0.000 0.741 728 E HN 0.810 nan 8.360 nan 0.000 0.458 729 A N 0.991 123.699 122.820 -0.187 0.000 1.978 729 A HA -0.205 4.117 4.320 0.002 0.000 0.220 729 A C 1.628 179.158 177.584 -0.089 0.000 1.170 729 A CA 1.571 53.545 52.037 -0.105 0.000 0.636 729 A CB -0.380 18.578 19.000 -0.071 0.000 0.810 729 A HN 0.331 nan 8.150 nan 0.000 0.448 730 E N -1.118 119.012 120.200 -0.115 0.000 2.445 730 E HA 0.305 4.656 4.350 0.002 0.000 0.189 730 E C 0.929 177.532 176.600 0.006 0.000 1.069 730 E CA 0.153 56.525 56.400 -0.047 0.000 0.871 730 E CB -0.216 29.459 29.700 -0.042 0.000 0.991 730 E HN 0.699 nan 8.360 nan 0.000 0.481 731 G N 1.405 110.196 108.800 -0.015 0.000 2.198 731 G HA2 -0.354 3.608 3.960 0.002 0.000 0.260 731 G HA3 -0.354 3.608 3.960 0.002 0.000 0.260 731 G C -0.036 175.035 174.900 0.285 0.000 1.025 731 G CA 0.214 45.412 45.100 0.164 0.000 0.769 731 G HN 0.355 nan 8.290 nan 0.000 0.507 732 Y N -3.194 117.229 120.300 0.204 0.000 3.389 732 Y HA -0.149 4.403 4.550 0.003 0.000 0.213 732 Y C 1.581 177.687 175.900 0.345 0.000 1.272 732 Y CA 0.667 58.879 58.100 0.187 0.000 1.444 732 Y CB -2.153 36.361 38.460 0.089 0.000 1.445 732 Y HN 1.596 nan 8.280 nan 0.000 0.583 733 A N 0.235 123.248 122.820 0.322 0.000 2.445 733 A HA 0.453 4.775 4.320 0.002 0.000 0.242 733 A C 0.165 177.802 177.584 0.088 0.000 1.075 733 A CA -0.363 51.838 52.037 0.272 0.000 0.777 733 A CB 0.406 19.497 19.000 0.151 0.000 1.013 733 A HN 0.477 nan 8.150 nan 0.000 0.493 734 L N 2.370 123.520 121.223 -0.121 0.000 2.319 734 L HA 0.336 4.677 4.340 0.002 0.000 0.280 734 L C 0.020 176.725 176.870 -0.276 0.000 1.099 734 L CA 0.483 55.013 54.840 -0.516 0.000 0.828 734 L CB 0.786 42.187 42.059 -1.097 0.000 1.150 734 L HN 0.732 nan 8.230 nan 0.000 0.442 735 Q N 6.279 125.919 119.800 -0.266 0.000 2.309 735 Q HA 0.625 4.967 4.340 0.002 0.000 0.270 735 Q C -1.197 174.749 176.000 -0.090 0.000 1.023 735 Q CA -0.847 54.872 55.803 -0.141 0.000 0.758 735 Q CB 1.966 30.654 28.738 -0.082 0.000 1.247 735 Q HN 0.494 nan 8.270 nan 0.000 0.455 736 V N -0.755 119.130 119.914 -0.048 0.000 2.962 736 V HA 0.948 5.070 4.120 0.002 0.000 0.313 736 V C -0.278 175.887 176.094 0.117 0.000 1.099 736 V CA -0.559 61.763 62.300 0.037 0.000 0.971 736 V CB 1.690 33.410 31.823 -0.173 0.000 1.028 736 V HN 0.991 nan 8.190 nan 0.000 0.430 737 S N 0.416 116.251 115.700 0.226 0.000 2.727 737 S HA 0.690 5.161 4.470 0.002 0.000 0.278 737 S C -0.128 174.567 174.600 0.158 0.000 1.186 737 S CA -0.163 58.153 58.200 0.194 0.000 0.836 737 S CB 1.122 64.404 63.200 0.137 0.000 1.186 737 S HN 2.268 nan 8.310 nan 0.000 0.499 738 S N -0.422 115.307 115.700 0.047 0.000 3.631 738 S HA -0.200 4.271 4.470 0.002 0.000 0.366 738 S C -0.240 174.299 174.600 -0.102 0.000 0.993 738 S CA 0.763 58.903 58.200 -0.100 0.000 1.167 738 S CB -2.453 60.459 63.200 -0.481 0.000 0.909 738 S HN 1.267 nan 8.310 nan 0.000 0.478 739 Y N 2.661 122.885 120.300 -0.126 0.000 2.811 739 Y HA 0.270 4.821 4.550 0.002 0.000 0.334 739 Y C 0.453 176.188 175.900 -0.274 0.000 1.247 739 Y CA 0.820 58.702 58.100 -0.363 0.000 1.526 739 Y CB 0.443 38.772 38.460 -0.220 0.000 1.284 739 Y HN 0.594 nan 8.280 nan 0.000 0.586 740 E N 4.432 123.914 120.200 -1.196 0.000 2.343 740 E HA 0.793 5.144 4.350 0.002 0.000 0.278 740 E C -0.604 175.253 176.600 -1.238 0.000 0.910 740 E CA -0.610 55.171 56.400 -1.031 0.000 0.757 740 E CB 1.907 31.358 29.700 -0.415 0.000 1.218 740 E HN 0.985 nan 8.360 nan 0.000 0.435 741 G N 0.275 108.469 108.800 -1.010 0.000 2.350 741 G HA2 0.116 4.077 3.960 0.002 0.000 0.276 741 G HA3 0.116 4.077 3.960 0.002 0.000 0.276 741 G C -0.282 174.252 174.900 -0.611 0.000 1.313 741 G CA 0.016 44.504 45.100 -1.020 0.000 0.903 741 G HN 0.438 nan 8.290 nan 0.000 0.490 742 T N 0.136 114.267 114.554 -0.705 0.000 2.958 742 T HA 0.429 4.780 4.350 0.002 0.000 0.256 742 T C 2.130 176.708 174.700 -0.203 0.000 0.983 742 T CA 1.625 63.531 62.100 -0.322 0.000 0.924 742 T CB 0.130 68.778 68.868 -0.367 0.000 1.136 742 T HN 1.190 nan 8.240 nan 0.000 0.506 743 A N 0.883 123.537 122.820 -0.276 0.000 2.167 743 A HA 0.574 4.895 4.320 0.002 0.000 0.214 743 A C 1.298 179.025 177.584 0.240 0.000 1.151 743 A CA 0.827 52.754 52.037 -0.183 0.000 0.735 743 A CB -0.717 17.958 19.000 -0.543 0.000 0.802 743 A HN 0.843 nan 8.150 nan 0.000 0.467 744 G N -0.775 108.194 108.800 0.282 0.000 2.692 744 G HA2 -0.044 3.917 3.960 0.002 0.000 0.686 744 G HA3 -0.044 3.917 3.960 0.002 0.000 0.686 744 G C -0.688 174.260 174.900 0.080 0.000 1.243 744 G CA -0.094 45.105 45.100 0.164 0.000 0.782 744 G HN 0.273 nan 8.290 nan 0.000 0.625 745 D N 1.214 121.351 120.400 -0.438 0.000 2.713 745 D HA 0.527 5.169 4.640 0.002 0.000 0.229 745 D C 1.589 177.807 176.300 -0.137 0.000 1.136 745 D CA 0.717 54.430 54.000 -0.478 0.000 1.010 745 D CB 0.100 40.409 40.800 -0.819 0.000 1.084 745 D HN 0.893 nan 8.370 nan 0.000 0.495 746 A N 2.323 125.042 122.820 -0.168 0.000 2.121 746 A HA -0.047 4.274 4.320 0.002 0.000 0.218 746 A C 2.099 179.569 177.584 -0.190 0.000 1.154 746 A CA 0.575 52.382 52.037 -0.383 0.000 0.679 746 A CB -0.164 18.208 19.000 -1.047 0.000 0.795 746 A HN 0.572 nan 8.150 nan 0.000 0.458 747 L N -1.038 120.130 121.223 -0.090 0.000 2.162 747 L HA 0.006 4.348 4.340 0.002 0.000 0.205 747 L C 2.242 179.111 176.870 -0.000 0.000 1.086 747 L CA 0.883 55.699 54.840 -0.040 0.000 0.778 747 L CB -0.307 41.582 42.059 -0.283 0.000 0.928 747 L HN 0.375 nan 8.230 nan 0.000 0.446 748 I N -0.954 119.632 120.570 0.027 0.000 2.512 748 I HA -0.078 4.094 4.170 0.002 0.000 0.247 748 I C 2.118 178.229 176.117 -0.012 0.000 1.094 748 I CA 0.553 61.867 61.300 0.024 0.000 1.427 748 I CB -0.078 37.977 38.000 0.093 0.000 1.149 748 I HN 0.150 nan 8.210 nan 0.000 0.438 749 E N 1.390 121.570 120.200 -0.032 0.000 2.385 749 E HA 0.151 4.503 4.350 0.002 0.000 0.194 749 E C 1.261 177.823 176.600 -0.064 0.000 1.013 749 E CA 0.695 57.063 56.400 -0.053 0.000 0.866 749 E CB 0.029 29.687 29.700 -0.069 0.000 0.832 749 E HN 0.480 nan 8.360 nan 0.000 0.500 750 G N 1.822 110.580 108.800 -0.071 0.000 2.562 750 G HA2 -0.289 3.672 3.960 0.002 0.000 0.250 750 G HA3 -0.289 3.672 3.960 0.002 0.000 0.250 750 G C 0.025 174.881 174.900 -0.074 0.000 1.269 750 G CA 0.174 45.227 45.100 -0.078 0.000 0.919 750 G HN 0.461 nan 8.290 nan 0.000 0.574 751 S N -0.640 115.026 115.700 -0.057 0.000 2.525 751 S HA 0.612 5.084 4.470 0.002 0.000 0.290 751 S C 1.708 176.289 174.600 -0.032 0.000 1.152 751 S CA 0.588 58.763 58.200 -0.042 0.000 1.072 751 S CB 1.694 64.876 63.200 -0.030 0.000 1.027 751 S HN 2.242 nan 8.310 nan 0.000 0.500 752 V N 1.687 121.587 119.914 -0.024 0.000 2.358 752 V HA -0.128 3.993 4.120 0.002 0.000 0.246 752 V C 2.197 178.282 176.094 -0.015 0.000 1.047 752 V CA 1.902 64.190 62.300 -0.019 0.000 1.035 752 V CB -1.485 30.330 31.823 -0.013 0.000 0.658 752 V HN 0.974 nan 8.190 nan 0.000 0.452 753 E N 2.538 122.731 120.200 -0.010 0.000 2.049 753 E HA -0.264 4.087 4.350 0.002 0.000 0.198 753 E C 1.763 178.361 176.600 -0.004 0.000 1.007 753 E CA 1.833 58.230 56.400 -0.006 0.000 0.809 753 E CB -0.512 29.185 29.700 -0.004 0.000 0.749 753 E HN 0.920 nan 8.360 nan 0.000 0.450 754 E N 1.207 121.406 120.200 -0.002 0.000 2.651 754 E HA 0.261 4.612 4.350 0.002 0.000 0.208 754 E C 0.580 177.177 176.600 -0.005 0.000 0.997 754 E CA 0.087 56.493 56.400 0.011 0.000 1.020 754 E CB 0.365 30.089 29.700 0.040 0.000 1.052 754 E HN 0.225 nan 8.360 nan 0.000 0.465 755 G N 0.947 109.732 108.800 -0.026 0.000 2.955 755 G HA2 -0.289 3.672 3.960 0.002 0.000 0.604 755 G HA3 -0.289 3.672 3.960 0.002 0.000 0.604 755 G C 0.843 175.707 174.900 -0.060 0.000 1.572 755 G CA 0.040 45.112 45.100 -0.047 0.000 1.016 755 G HN 0.476 nan 8.290 nan 0.000 0.569 756 A N -0.089 122.688 122.820 -0.072 0.000 1.902 756 A HA -0.017 4.305 4.320 0.002 0.000 0.217 756 A C 2.141 179.667 177.584 -0.096 0.000 1.181 756 A CA 2.272 54.263 52.037 -0.078 0.000 0.623 756 A CB -0.528 18.432 19.000 -0.067 0.000 0.818 756 A HN 0.920 nan 8.150 nan 0.000 0.443 757 E N -1.340 118.772 120.200 -0.146 0.000 2.149 757 E HA -0.273 4.078 4.350 0.002 0.000 0.215 757 E C 1.588 178.094 176.600 -0.156 0.000 1.055 757 E CA 2.246 58.512 56.400 -0.223 0.000 0.870 757 E CB -0.320 29.119 29.700 -0.434 0.000 0.764 757 E HN 0.814 nan 8.360 nan 0.000 0.463 758 Y N -1.160 119.098 120.300 -0.070 0.000 2.481 758 Y HA 0.040 4.591 4.550 0.002 0.000 0.258 758 Y C 2.205 178.020 175.900 -0.141 0.000 1.103 758 Y CA 1.183 59.230 58.100 -0.087 0.000 1.287 758 Y CB 0.461 38.871 38.460 -0.084 0.000 1.108 758 Y HN 0.118 nan 8.280 nan 0.000 0.529 759 T N -5.272 109.267 114.554 -0.026 0.000 3.004 759 T HA 0.181 4.532 4.350 0.002 0.000 0.266 759 T C 0.808 175.322 174.700 -0.311 0.000 0.986 759 T CA -0.027 61.977 62.100 -0.161 0.000 0.902 759 T CB -0.231 68.580 68.868 -0.094 0.000 1.118 759 T HN -0.029 nan 8.240 nan 0.000 0.522 760 S N 0.953 116.528 115.700 -0.209 0.000 2.558 760 S HA 0.030 4.501 4.470 0.002 0.000 0.293 760 S C 0.805 175.215 174.600 -0.316 0.000 1.292 760 S CA -0.220 57.861 58.200 -0.197 0.000 1.063 760 S CB 0.075 63.217 63.200 -0.097 0.000 0.831 760 S HN 0.478 nan 8.310 nan 0.000 0.499 761 H N 2.362 121.418 119.070 -0.023 0.000 2.654 761 H HA 0.157 4.715 4.556 0.003 0.000 0.264 761 H C 0.627 175.914 175.328 -0.068 0.000 0.954 761 H CA -0.051 55.989 56.048 -0.012 0.000 1.199 761 H CB -0.148 29.606 29.762 -0.012 0.000 1.446 761 H HN 0.517 nan 8.280 nan 0.000 0.516 762 N N 2.088 120.786 118.700 -0.003 0.000 2.412 762 N HA -0.125 4.616 4.740 0.002 0.000 0.254 762 N C 0.494 175.989 175.510 -0.026 0.000 1.232 762 N CA 0.482 53.503 53.050 -0.050 0.000 0.880 762 N CB 0.119 38.585 38.487 -0.035 0.000 1.076 762 N HN 0.204 nan 8.380 nan 0.000 0.458 763 N N 0.265 118.942 118.700 -0.038 0.000 2.863 763 N HA -0.196 4.545 4.740 0.002 0.000 0.245 763 N C -0.693 174.849 175.510 0.054 0.000 1.001 763 N CA 0.812 53.864 53.050 0.003 0.000 0.901 763 N CB -0.839 37.655 38.487 0.011 0.000 1.124 763 N HN 0.531 nan 8.380 nan 0.000 0.582 764 M N 1.078 120.729 119.600 0.084 0.000 2.255 764 M HA 0.194 4.675 4.480 0.002 0.000 0.336 764 M C 1.136 177.611 176.300 0.292 0.000 1.135 764 M CA 0.200 55.605 55.300 0.175 0.000 1.145 764 M CB 0.626 33.353 32.600 0.212 0.000 1.473 764 M HN -0.006 nan 8.290 nan 0.000 0.462 765 Q N 0.215 120.195 119.800 0.300 0.000 2.317 765 Q HA 0.313 4.654 4.340 0.002 0.000 0.229 765 Q C -0.990 175.292 176.000 0.470 0.000 0.984 765 Q CA -0.385 55.655 55.803 0.393 0.000 0.911 765 Q CB 0.886 29.789 28.738 0.276 0.000 1.217 765 Q HN 0.448 nan 8.270 nan 0.000 0.501 766 F N 0.717 120.861 119.950 0.323 0.000 2.443 766 F HA 0.114 4.643 4.527 0.002 0.000 0.353 766 F C -0.221 175.743 175.800 0.274 0.000 1.101 766 F CA 0.413 58.439 58.000 0.044 0.000 1.226 766 F CB 0.760 39.715 39.000 -0.076 0.000 1.140 766 F HN 0.289 nan 8.300 nan 0.000 0.557 767 S N 2.200 117.838 115.700 -0.105 0.000 2.600 767 S HA 0.767 5.238 4.470 0.002 0.000 0.300 767 S C -0.395 174.196 174.600 -0.015 0.000 1.087 767 S CA -0.677 57.606 58.200 0.139 0.000 0.965 767 S CB 1.978 65.298 63.200 0.201 0.000 1.089 767 S HN 0.757 nan 8.310 nan 0.000 0.496 768 T N -1.316 113.337 114.554 0.164 0.000 2.838 768 T HA 0.544 4.896 4.350 0.002 0.000 0.292 768 T C 0.733 175.486 174.700 0.088 0.000 1.113 768 T CA -0.883 61.278 62.100 0.101 0.000 1.008 768 T CB 0.350 69.310 68.868 0.154 0.000 1.259 768 T HN 0.459 nan 8.240 nan 0.000 0.520 769 F N 0.850 120.877 119.950 0.128 0.000 2.234 769 F HA 0.104 4.632 4.527 0.002 0.000 0.299 769 F C 1.427 177.270 175.800 0.071 0.000 1.087 769 F CA 1.145 59.193 58.000 0.080 0.000 1.340 769 F CB -0.796 38.252 39.000 0.081 0.000 1.031 769 F HN 0.554 nan 8.300 nan 0.000 0.500 770 D N 0.327 120.442 120.400 -0.475 0.000 2.342 770 D HA 0.081 4.722 4.640 0.002 0.000 0.221 770 D C 0.267 176.486 176.300 -0.136 0.000 1.101 770 D CA -0.073 53.784 54.000 -0.238 0.000 0.837 770 D CB -0.275 40.306 40.800 -0.365 0.000 0.938 770 D HN 0.460 nan 8.370 nan 0.000 0.508 771 R N 0.836 121.283 120.500 -0.088 0.000 2.985 771 R HA 0.126 4.467 4.340 0.002 0.000 0.259 771 R C -1.790 174.475 176.300 -0.059 0.000 1.815 771 R CA -0.444 55.561 56.100 -0.158 0.000 1.278 771 R CB 0.283 30.344 30.300 -0.399 0.000 1.403 771 R HN -0.187 nan 8.270 nan 0.000 0.534 772 D N 2.541 122.915 120.400 -0.044 0.000 2.339 772 D HA 0.314 4.956 4.640 0.002 0.000 0.241 772 D C -0.414 175.889 176.300 0.006 0.000 1.183 772 D CA -0.064 53.939 54.000 0.005 0.000 0.859 772 D CB 1.626 42.423 40.800 -0.006 0.000 1.067 772 D HN 0.547 nan 8.370 nan 0.000 0.484 773 A N 3.864 126.720 122.820 0.060 0.000 2.610 773 A HA 0.266 4.588 4.320 0.002 0.000 0.290 773 A C -0.008 177.649 177.584 0.121 0.000 1.001 773 A CA -0.581 51.498 52.037 0.070 0.000 1.004 773 A CB -0.103 18.942 19.000 0.075 0.000 1.220 773 A HN 0.582 nan 8.150 nan 0.000 0.507 774 D N -1.335 119.143 120.400 0.131 0.000 2.511 774 D HA 0.278 4.919 4.640 0.002 0.000 0.276 774 D C 0.499 176.892 176.300 0.155 0.000 1.220 774 D CA -0.330 53.775 54.000 0.176 0.000 1.077 774 D CB 0.510 41.436 40.800 0.210 0.000 1.126 774 D HN -0.049 nan 8.370 nan 0.000 0.583 775 Q N -1.420 118.485 119.800 0.174 0.000 2.204 775 Q HA 0.136 4.477 4.340 0.002 0.000 0.209 775 Q C -0.816 175.310 176.000 0.210 0.000 0.861 775 Q CA -0.365 55.535 55.803 0.162 0.000 0.971 775 Q CB 0.054 28.883 28.738 0.152 0.000 1.095 775 Q HN 0.503 nan 8.270 nan 0.000 0.486 776 W N 2.597 123.888 121.300 -0.015 0.000 2.449 776 W HA 0.161 4.822 4.660 0.002 0.000 0.331 776 W C 1.436 177.931 176.519 -0.040 0.000 1.119 776 W CA -1.310 56.004 57.345 -0.051 0.000 1.240 776 W CB 1.018 30.437 29.460 -0.069 0.000 1.251 776 W HN 0.138 nan 8.180 nan 0.000 0.576 777 E N 1.238 121.368 120.200 -0.117 0.000 2.268 777 E HA -0.172 4.180 4.350 0.002 0.000 0.195 777 E C -0.235 176.039 176.600 -0.545 0.000 0.995 777 E CA 1.209 57.445 56.400 -0.272 0.000 0.836 777 E CB 0.300 29.881 29.700 -0.198 0.000 0.763 777 E HN 0.496 nan 8.360 nan 0.000 0.491 778 E N 0.281 119.759 120.200 -1.203 0.000 2.601 778 E HA 0.235 4.587 4.350 0.002 0.000 0.250 778 E C -0.631 175.562 176.600 -0.678 0.000 1.099 778 E CA -0.739 54.921 56.400 -1.233 0.000 0.968 778 E CB 0.734 29.068 29.700 -2.278 0.000 1.290 778 E HN -0.026 nan 8.360 nan 0.000 0.505 779 N N 0.606 119.047 118.700 -0.430 0.000 2.678 779 N HA 0.086 4.828 4.740 0.002 0.000 0.231 779 N C 0.049 175.636 175.510 0.129 0.000 1.038 779 N CA -0.124 52.882 53.050 -0.074 0.000 0.932 779 N CB 0.017 38.456 38.487 -0.080 0.000 1.176 779 N HN 0.445 nan 8.380 nan 0.000 0.511 780 c N 2.161 120.913 118.600 0.254 0.000 2.376 780 c HA -0.228 4.344 4.570 0.002 0.000 0.275 780 c C 2.609 176.499 174.090 -0.333 0.000 1.200 780 c CA 1.557 57.868 56.329 -0.029 0.000 1.756 780 c CB -1.241 40.940 42.510 -0.548 0.000 2.050 780 c HN 0.833 nan 8.230 nan 0.000 0.460 781 A N -0.212 122.358 122.820 -0.417 0.000 1.972 781 A HA -0.225 4.097 4.320 0.002 0.000 0.219 781 A C 2.151 179.782 177.584 0.078 0.000 1.169 781 A CA 1.905 53.861 52.037 -0.135 0.000 0.635 781 A CB -0.690 18.380 19.000 0.116 0.000 0.810 781 A HN 0.773 nan 8.150 nan 0.000 0.446 782 E N -0.209 120.024 120.200 0.055 0.000 2.051 782 E HA -0.140 4.211 4.350 0.002 0.000 0.192 782 E C 1.773 178.336 176.600 -0.062 0.000 0.991 782 E CA 1.657 58.087 56.400 0.050 0.000 0.799 782 E CB -0.102 29.597 29.700 -0.002 0.000 0.748 782 E HN 0.317 nan 8.360 nan 0.000 0.449 783 V N -0.002 119.771 119.914 -0.234 0.000 2.535 783 V HA -0.162 3.959 4.120 0.002 0.000 0.246 783 V C 1.563 177.470 176.094 -0.312 0.000 1.045 783 V CA 1.352 63.346 62.300 -0.511 0.000 1.058 783 V CB -0.413 31.072 31.823 -0.565 0.000 0.689 783 V HN 0.340 nan 8.190 nan 0.000 0.461 784 Y N 0.462 120.742 120.300 -0.033 0.000 2.544 784 Y HA 0.337 4.888 4.550 0.002 0.000 0.286 784 Y C 2.021 178.001 175.900 0.133 0.000 1.141 784 Y CA 0.689 58.830 58.100 0.068 0.000 1.299 784 Y CB -0.032 38.490 38.460 0.104 0.000 1.030 784 Y HN 0.333 nan 8.280 nan 0.000 0.543 785 G N -0.471 108.464 108.800 0.224 0.000 2.179 785 G HA2 -0.161 3.801 3.960 0.002 0.000 0.260 785 G HA3 -0.161 3.801 3.960 0.002 0.000 0.260 785 G C 0.498 175.553 174.900 0.258 0.000 0.977 785 G CA 0.077 45.304 45.100 0.211 0.000 0.641 785 G HN 0.785 nan 8.290 nan 0.000 0.533 786 G N -1.458 107.525 108.800 0.304 0.000 2.788 786 G HA2 0.782 4.743 3.960 0.002 0.000 0.293 786 G HA3 0.782 4.743 3.960 0.002 0.000 0.293 786 G C 0.025 175.005 174.900 0.134 0.000 1.392 786 G CA 0.065 45.346 45.100 0.302 0.000 0.810 786 G HN 1.312 nan 8.290 nan 0.000 0.508 787 G N -1.194 107.424 108.800 -0.304 0.000 2.377 787 G HA2 0.553 4.515 3.960 0.002 0.000 0.299 787 G HA3 0.553 4.515 3.960 0.002 0.000 0.299 787 G C -0.934 173.388 174.900 -0.964 0.000 1.150 787 G CA -0.409 44.112 45.100 -0.965 0.000 0.847 787 G HN 0.588 nan 8.290 nan 0.000 0.501 788 W N 2.004 122.259 121.300 -1.742 0.000 2.926 788 W HA 0.280 4.941 4.660 0.002 0.000 0.361 788 W C -1.282 174.385 176.519 -1.420 0.000 1.195 788 W CA -1.199 55.225 57.345 -1.534 0.000 1.177 788 W CB 1.188 29.913 29.460 -1.225 0.000 1.453 788 W HN 0.439 nan 8.180 nan 0.000 0.571 789 W N 4.278 125.005 121.300 -0.955 0.000 1.664 789 W HA 0.186 4.847 4.660 0.002 0.000 0.428 789 W C -0.780 175.698 176.519 -0.069 0.000 0.726 789 W CA -0.360 56.749 57.345 -0.392 0.000 1.774 789 W CB -0.953 28.311 29.460 -0.327 0.000 1.801 789 W HN 0.067 nan 8.180 nan 0.000 0.243 790 Y N 1.746 122.180 120.300 0.224 0.000 2.397 790 Y HA -0.073 4.478 4.550 0.002 0.000 0.335 790 Y C 1.340 177.320 175.900 0.133 0.000 1.213 790 Y CA 0.881 59.110 58.100 0.215 0.000 1.391 790 Y CB 0.490 39.019 38.460 0.115 0.000 1.293 790 Y HN 0.220 nan 8.280 nan 0.000 0.557 791 N N 1.252 120.081 118.700 0.215 0.000 2.683 791 N HA 0.043 4.784 4.740 0.002 0.000 0.220 791 N C -0.651 174.910 175.510 0.085 0.000 1.163 791 N CA 0.391 53.500 53.050 0.100 0.000 1.149 791 N CB 0.212 38.683 38.487 -0.026 0.000 1.495 791 N HN 0.637 nan 8.380 nan 0.000 0.550 792 N N 0.034 118.725 118.700 -0.014 0.000 2.732 792 N HA 0.266 5.007 4.740 0.002 0.000 0.230 792 N C -1.008 174.309 175.510 -0.321 0.000 1.487 792 N CA -0.246 52.707 53.050 -0.162 0.000 0.765 792 N CB -0.392 37.998 38.487 -0.160 0.000 1.384 792 N HN 0.318 nan 8.380 nan 0.000 0.530 793 c N -0.002 118.397 118.600 -0.336 0.000 2.735 793 c HA 0.349 4.920 4.570 0.002 0.000 0.444 793 c C 0.245 174.279 174.090 -0.093 0.000 1.331 793 c CA 0.129 56.312 56.329 -0.244 0.000 2.225 793 c CB -0.171 42.037 42.510 -0.503 0.000 2.917 793 c HN 0.717 nan 8.230 nan 0.000 0.567 794 Q N -1.194 118.488 119.800 -0.196 0.000 2.578 794 Q HA 0.633 4.974 4.340 0.002 0.000 0.284 794 Q C -0.763 175.232 176.000 -0.009 0.000 0.960 794 Q CA 0.014 55.810 55.803 -0.012 0.000 0.809 794 Q CB 1.705 30.480 28.738 0.063 0.000 1.462 794 Q HN -0.036 nan 8.270 nan 0.000 0.392 795 A N 0.225 123.170 122.820 0.209 0.000 2.211 795 A HA 0.761 5.083 4.320 0.002 0.000 0.208 795 A C 0.323 177.900 177.584 -0.013 0.000 1.250 795 A CA 0.714 52.785 52.037 0.056 0.000 0.935 795 A CB 0.637 19.628 19.000 -0.016 0.000 0.982 795 A HN 0.968 nan 8.150 nan 0.000 0.490 796 A N -0.158 122.674 122.820 0.020 0.000 2.515 796 A HA 0.688 5.009 4.320 0.002 0.000 0.298 796 A C -1.406 175.902 177.584 -0.460 0.000 1.059 796 A CA -0.552 51.341 52.037 -0.241 0.000 0.698 796 A CB 1.132 19.803 19.000 -0.548 0.000 1.289 796 A HN 0.146 nan 8.150 nan 0.000 0.404 797 N N 1.878 120.254 118.700 -0.540 0.000 2.875 797 N HA 0.178 4.919 4.740 0.002 0.000 0.253 797 N C -0.281 174.753 175.510 -0.792 0.000 1.296 797 N CA -0.384 51.941 53.050 -1.208 0.000 0.816 797 N CB 0.654 38.680 38.487 -0.767 0.000 1.504 797 N HN 0.497 nan 8.380 nan 0.000 0.582 798 L N 0.968 121.645 121.223 -0.910 0.000 2.465 798 L HA 0.098 4.440 4.340 0.002 0.000 0.224 798 L C 0.673 177.358 176.870 -0.309 0.000 1.145 798 L CA 0.529 55.170 54.840 -0.333 0.000 0.834 798 L CB -0.061 42.005 42.059 0.011 0.000 0.944 798 L HN 0.310 nan 8.230 nan 0.000 0.451 799 N N 0.434 118.905 118.700 -0.382 0.000 2.276 799 N HA 0.104 4.846 4.740 0.002 0.000 0.212 799 N C 0.819 176.272 175.510 -0.094 0.000 1.127 799 N CA 0.140 53.084 53.050 -0.176 0.000 0.834 799 N CB 0.421 39.011 38.487 0.172 0.000 1.014 799 N HN 0.182 nan 8.380 nan 0.000 0.491 800 G N 0.199 108.915 108.800 -0.141 0.000 2.516 800 G HA2 0.307 4.268 3.960 0.002 0.000 0.276 800 G HA3 0.307 4.268 3.960 0.002 0.000 0.276 800 G C 0.139 175.017 174.900 -0.038 0.000 1.390 800 G CA -0.456 44.630 45.100 -0.024 0.000 1.050 800 G HN 0.052 nan 8.290 nan 0.000 0.519 801 I N 0.011 120.531 120.570 -0.084 0.000 2.441 801 I HA 0.071 4.242 4.170 0.002 0.000 0.287 801 I C -0.512 175.338 176.117 -0.445 0.000 1.049 801 I CA -0.516 60.625 61.300 -0.266 0.000 1.381 801 I CB 0.905 38.653 38.000 -0.420 0.000 1.409 801 I HN 0.361 nan 8.210 nan 0.000 0.523 802 Y N 7.445 127.506 120.300 -0.398 0.000 2.585 802 Y HA 0.146 4.698 4.550 0.003 0.000 0.354 802 Y C -0.695 174.976 175.900 -0.381 0.000 1.024 802 Y CA -0.039 57.902 58.100 -0.265 0.000 1.321 802 Y CB -0.075 38.332 38.460 -0.088 0.000 1.151 802 Y HN 0.305 nan 8.280 nan 0.000 0.525 803 Y N 7.729 127.859 120.300 -0.284 0.000 2.367 803 Y HA 0.320 4.871 4.550 0.002 0.000 0.342 803 Y C -1.957 173.738 175.900 -0.341 0.000 0.979 803 Y CA -3.154 54.778 58.100 -0.280 0.000 1.161 803 Y CB 0.407 38.606 38.460 -0.435 0.000 1.155 803 Y HN 0.523 nan 8.280 nan 0.000 0.503 804 P HA 0.226 nan 4.420 nan 0.000 0.274 804 P C 0.814 177.544 177.300 -0.951 0.000 1.231 804 P CA 0.613 63.468 63.100 -0.408 0.000 0.790 804 P CB 1.587 33.234 31.700 -0.089 0.000 0.951 805 G N 0.712 108.232 108.800 -2.134 0.000 2.284 805 G HA2 -0.060 3.902 3.960 0.002 0.000 0.230 805 G HA3 -0.060 3.902 3.960 0.002 0.000 0.230 805 G C 0.650 174.726 174.900 -1.374 0.000 1.021 805 G CA 0.313 44.536 45.100 -1.462 0.000 0.619 805 G HN 1.048 nan 8.290 nan 0.000 0.510 806 G N -0.635 107.390 108.800 -1.292 0.000 2.938 806 G HA2 0.109 4.070 3.960 0.002 0.000 0.234 806 G HA3 0.109 4.070 3.960 0.002 0.000 0.234 806 G C 0.504 174.925 174.900 -0.798 0.000 1.707 806 G CA 0.531 44.904 45.100 -1.212 0.000 1.299 806 G HN 1.831 nan 8.290 nan 0.000 0.515 807 S N 1.475 116.869 115.700 -0.511 0.000 2.558 807 S HA 0.526 4.998 4.470 0.002 0.000 0.288 807 S C -0.289 174.251 174.600 -0.100 0.000 1.318 807 S CA 1.097 59.193 58.200 -0.173 0.000 1.056 807 S CB 0.215 63.367 63.200 -0.080 0.000 0.853 807 S HN 1.459 nan 8.310 nan 0.000 0.505 808 Y N -0.878 119.291 120.300 -0.219 0.000 2.571 808 Y HA 0.652 5.204 4.550 0.003 0.000 0.341 808 Y C -1.292 174.473 175.900 -0.224 0.000 1.076 808 Y CA -1.594 56.338 58.100 -0.280 0.000 1.029 808 Y CB 1.153 39.339 38.460 -0.457 0.000 1.308 808 Y HN 0.419 nan 8.280 nan 0.000 0.461 809 D N 4.511 124.816 120.400 -0.159 0.000 2.392 809 D HA 0.326 4.967 4.640 0.002 0.000 0.228 809 D C -1.889 174.336 176.300 -0.125 0.000 1.074 809 D CA -2.625 51.263 54.000 -0.186 0.000 0.838 809 D CB 2.078 42.807 40.800 -0.119 0.000 1.067 809 D HN 0.427 nan 8.370 nan 0.000 0.511 810 P HA -0.162 nan 4.420 nan 0.000 0.218 810 P C 0.805 178.086 177.300 -0.033 0.000 1.148 810 P CA 0.842 63.916 63.100 -0.043 0.000 0.822 810 P CB 0.357 32.023 31.700 -0.056 0.000 0.784 811 R N -0.454 120.014 120.500 -0.052 0.000 2.293 811 R HA -0.045 4.297 4.340 0.002 0.000 0.219 811 R C 1.496 177.775 176.300 -0.034 0.000 1.091 811 R CA 0.891 56.969 56.100 -0.036 0.000 1.004 811 R CB -1.099 29.178 30.300 -0.038 0.000 0.865 811 R HN 0.219 nan 8.270 nan 0.000 0.469 812 N N 0.124 118.798 118.700 -0.044 0.000 2.322 812 N HA 0.046 4.788 4.740 0.002 0.000 0.194 812 N C -0.805 174.686 175.510 -0.032 0.000 1.126 812 N CA 0.067 53.093 53.050 -0.041 0.000 0.845 812 N CB 0.233 38.689 38.487 -0.052 0.000 0.976 812 N HN 0.295 nan 8.380 nan 0.000 0.475 813 N N -1.017 117.669 118.700 -0.022 0.000 2.489 813 N HA 0.437 5.178 4.740 0.002 0.000 0.284 813 N C -0.858 174.644 175.510 -0.013 0.000 1.158 813 N CA -0.512 52.541 53.050 0.005 0.000 0.965 813 N CB 1.548 40.061 38.487 0.043 0.000 1.195 813 N HN -0.143 nan 8.380 nan 0.000 0.506 814 S N -0.159 115.524 115.700 -0.029 0.000 2.536 814 S HA 0.440 4.911 4.470 0.002 0.000 0.271 814 S C -2.339 172.150 174.600 -0.185 0.000 1.134 814 S CA -1.144 56.981 58.200 -0.124 0.000 0.897 814 S CB 1.144 64.282 63.200 -0.102 0.000 1.094 814 S HN 0.425 nan 8.310 nan 0.000 0.473 815 P HA 0.265 nan 4.420 nan 0.000 0.245 815 P C -1.150 175.689 177.300 -0.768 0.000 1.212 815 P CA 0.414 63.122 63.100 -0.654 0.000 0.774 815 P CB -0.278 30.872 31.700 -0.917 0.000 0.999 816 Y N -0.659 119.631 120.300 -0.017 0.000 2.425 816 Y HA 0.397 4.948 4.550 0.002 0.000 0.344 816 Y C 0.475 176.357 175.900 -0.029 0.000 0.969 816 Y CA -1.318 56.762 58.100 -0.033 0.000 1.052 816 Y CB 1.325 39.745 38.460 -0.067 0.000 1.215 816 Y HN -0.248 nan 8.280 nan 0.000 0.451 817 E N 4.743 125.006 120.200 0.105 0.000 1.964 817 E HA 0.388 4.740 4.350 0.002 0.000 0.264 817 E C -0.813 175.809 176.600 0.038 0.000 1.120 817 E CA -0.161 56.267 56.400 0.048 0.000 1.061 817 E CB 0.119 29.834 29.700 0.024 0.000 1.190 817 E HN 0.590 nan 8.360 nan 0.000 0.459 818 I N -2.061 118.535 120.570 0.043 0.000 3.093 818 I HA 0.405 4.576 4.170 0.002 0.000 0.308 818 I C -0.864 175.320 176.117 0.113 0.000 1.303 818 I CA -1.309 59.999 61.300 0.014 0.000 0.975 818 I CB 2.087 40.000 38.000 -0.145 0.000 1.286 818 I HN -0.158 nan 8.210 nan 0.000 0.459 819 E N 2.977 123.280 120.200 0.172 0.000 1.852 819 E HA 0.108 4.460 4.350 0.002 0.000 0.276 819 E C -0.393 176.470 176.600 0.438 0.000 1.163 819 E CA -0.066 56.543 56.400 0.349 0.000 1.117 819 E CB -0.322 29.522 29.700 0.240 0.000 1.124 819 E HN 0.575 nan 8.360 nan 0.000 0.458 820 N N 0.564 119.481 118.700 0.362 0.000 2.320 820 N HA 0.084 4.825 4.740 0.002 0.000 0.237 820 N C 0.473 176.152 175.510 0.281 0.000 1.129 820 N CA -0.393 52.858 53.050 0.334 0.000 0.854 820 N CB 0.581 39.168 38.487 0.167 0.000 1.083 820 N HN 0.232 nan 8.380 nan 0.000 0.504 821 G N -0.452 108.488 108.800 0.233 0.000 2.588 821 G HA2 0.342 4.303 3.960 0.002 0.000 0.278 821 G HA3 0.342 4.303 3.960 0.002 0.000 0.278 821 G C -0.527 174.405 174.900 0.054 0.000 1.307 821 G CA -0.635 44.500 45.100 0.058 0.000 1.016 821 G HN 0.102 nan 8.290 nan 0.000 0.503 822 V N 0.574 120.487 119.914 -0.000 0.000 2.381 822 V HA 0.270 4.391 4.120 0.002 0.000 0.257 822 V C 0.102 176.267 176.094 0.119 0.000 1.057 822 V CA -0.069 62.238 62.300 0.011 0.000 1.013 822 V CB 0.105 31.923 31.823 -0.008 0.000 1.069 822 V HN 0.342 nan 8.190 nan 0.000 0.484 823 V N 4.505 124.491 119.914 0.120 0.000 2.914 823 V HA 0.570 4.692 4.120 0.002 0.000 0.314 823 V C -0.893 175.370 176.094 0.283 0.000 1.084 823 V CA -0.732 61.702 62.300 0.223 0.000 0.963 823 V CB 2.922 34.864 31.823 0.199 0.000 1.025 823 V HN 0.897 nan 8.190 nan 0.000 0.432 824 W N 4.521 125.905 121.300 0.140 0.000 2.538 824 W HA 0.323 4.985 4.660 0.003 0.000 0.291 824 W C 0.585 177.201 176.519 0.161 0.000 1.020 824 W CA -0.514 56.922 57.345 0.152 0.000 1.375 824 W CB 1.579 31.158 29.460 0.198 0.000 1.247 824 W HN 0.566 nan 8.180 nan 0.000 0.377 825 V N 1.780 121.741 119.914 0.079 0.000 2.278 825 V HA -0.314 3.808 4.120 0.002 0.000 0.251 825 V C 1.913 178.091 176.094 0.140 0.000 1.062 825 V CA 2.851 65.203 62.300 0.086 0.000 1.038 825 V CB -1.382 30.445 31.823 0.007 0.000 0.646 825 V HN 0.551 nan 8.190 nan 0.000 0.447 826 S N -1.010 114.791 115.700 0.168 0.000 2.607 826 S HA 0.076 4.547 4.470 0.002 0.000 0.224 826 S C 1.426 176.236 174.600 0.350 0.000 0.969 826 S CA 0.948 59.270 58.200 0.205 0.000 0.927 826 S CB -0.378 62.914 63.200 0.153 0.000 0.772 826 S HN 0.615 nan 8.310 nan 0.000 0.533 827 F N 2.272 122.383 119.950 0.268 0.000 2.387 827 F HA 0.464 4.992 4.527 0.002 0.000 0.278 827 F C 1.867 177.697 175.800 0.049 0.000 1.010 827 F CA 0.212 58.306 58.000 0.157 0.000 1.236 827 F CB 0.259 39.355 39.000 0.160 0.000 1.137 827 F HN -0.026 nan 8.300 nan 0.000 0.604 828 R N 0.492 120.908 120.500 -0.141 0.000 2.531 828 R HA 0.378 4.719 4.340 0.002 0.000 0.316 828 R C 0.168 176.410 176.300 -0.096 0.000 0.955 828 R CA 0.543 56.426 56.100 -0.363 0.000 1.120 828 R CB 0.264 30.105 30.300 -0.765 0.000 1.361 828 R HN 0.447 nan 8.270 nan 0.000 0.534 829 G N 0.117 108.938 108.800 0.035 0.000 2.662 829 G HA2 -0.168 3.794 3.960 0.002 0.000 0.686 829 G HA3 -0.168 3.794 3.960 0.002 0.000 0.686 829 G C 0.425 175.387 174.900 0.105 0.000 1.271 829 G CA -0.364 44.763 45.100 0.045 0.000 0.816 829 G HN 0.130 nan 8.290 nan 0.000 0.608 830 A N -0.285 122.579 122.820 0.073 0.000 2.119 830 A HA 0.261 4.583 4.320 0.002 0.000 0.217 830 A C 1.657 179.282 177.584 0.070 0.000 1.153 830 A CA 2.112 54.209 52.037 0.101 0.000 0.692 830 A CB -0.182 18.852 19.000 0.058 0.000 0.799 830 A HN 1.388 nan 8.150 nan 0.000 0.458 831 D N -2.530 117.829 120.400 -0.068 0.000 2.525 831 D HA 0.175 4.816 4.640 0.002 0.000 0.229 831 D C -0.482 175.710 176.300 -0.180 0.000 1.202 831 D CA -0.332 53.401 54.000 -0.445 0.000 0.828 831 D CB -0.581 39.968 40.800 -0.418 0.000 1.008 831 D HN 0.351 nan 8.370 nan 0.000 0.493 832 Y N 0.426 120.790 120.300 0.107 0.000 2.329 832 Y HA 0.430 4.982 4.550 0.002 0.000 0.328 832 Y C -0.872 175.234 175.900 0.342 0.000 0.992 832 Y CA -1.027 57.194 58.100 0.202 0.000 1.151 832 Y CB 1.842 40.344 38.460 0.070 0.000 1.150 832 Y HN -0.111 nan 8.280 nan 0.000 0.450 833 S N 6.257 122.102 115.700 0.241 0.000 2.499 833 S HA 0.573 5.045 4.470 0.002 0.000 0.279 833 S C -0.570 174.160 174.600 0.216 0.000 1.219 833 S CA -0.578 57.724 58.200 0.170 0.000 1.062 833 S CB 0.199 63.388 63.200 -0.018 0.000 0.978 833 S HN 0.681 nan 8.310 nan 0.000 0.489 834 L N 4.807 126.184 121.223 0.255 0.000 2.418 834 L HA 0.469 4.810 4.340 0.002 0.000 0.265 834 L C 1.772 178.619 176.870 -0.039 0.000 1.143 834 L CA -0.418 54.566 54.840 0.240 0.000 0.809 834 L CB 0.552 42.754 42.059 0.238 0.000 1.124 834 L HN 0.739 nan 8.230 nan 0.000 0.456 835 R N 1.806 122.067 120.500 -0.398 0.000 2.055 835 R HA 0.183 4.525 4.340 0.002 0.000 0.226 835 R C 0.153 176.321 176.300 -0.219 0.000 1.135 835 R CA 1.019 56.616 56.100 -0.838 0.000 0.959 835 R CB 0.248 29.665 30.300 -1.472 0.000 0.854 835 R HN 0.767 nan 8.270 nan 0.000 0.431 836 A N 0.303 123.045 122.820 -0.130 0.000 2.449 836 A HA 0.658 4.980 4.320 0.002 0.000 0.302 836 A C -1.517 176.064 177.584 -0.006 0.000 1.048 836 A CA -0.581 51.438 52.037 -0.031 0.000 0.708 836 A CB 2.364 21.329 19.000 -0.059 0.000 1.274 836 A HN 0.076 nan 8.150 nan 0.000 0.410 837 V N 2.284 122.206 119.914 0.014 0.000 3.012 837 V HA 0.818 4.940 4.120 0.002 0.000 0.307 837 V C -0.876 175.218 176.094 -0.001 0.000 1.166 837 V CA -0.592 61.707 62.300 -0.002 0.000 0.974 837 V CB 2.456 34.297 31.823 0.031 0.000 1.040 837 V HN 1.250 nan 8.190 nan 0.000 0.428 838 R N 4.052 124.534 120.500 -0.030 0.000 2.710 838 R HA 0.796 5.137 4.340 0.002 0.000 0.270 838 R C -1.952 174.320 176.300 -0.045 0.000 1.021 838 R CA -0.971 55.120 56.100 -0.016 0.000 0.889 838 R CB 2.182 32.474 30.300 -0.014 0.000 1.243 838 R HN 0.571 nan 8.270 nan 0.000 0.464 839 M N 2.685 122.267 119.600 -0.030 0.000 2.321 839 M HA 0.449 4.930 4.480 0.002 0.000 0.315 839 M C -0.959 175.280 176.300 -0.101 0.000 1.052 839 M CA -0.657 54.605 55.300 -0.064 0.000 0.936 839 M CB 2.385 34.986 32.600 0.002 0.000 1.639 839 M HN 0.626 nan 8.290 nan 0.000 0.433 840 K N 4.073 124.376 120.400 -0.163 0.000 2.464 840 K HA 0.839 5.161 4.320 0.002 0.000 0.253 840 K C -1.408 175.226 176.600 0.057 0.000 0.933 840 K CA -0.784 55.445 56.287 -0.097 0.000 0.801 840 K CB 2.413 34.772 32.500 -0.234 0.000 1.271 840 K HN 0.857 nan 8.250 nan 0.000 0.430 841 I N -1.821 118.899 120.570 0.250 0.000 2.846 841 I HA 0.586 4.758 4.170 0.002 0.000 0.307 841 I C -0.874 175.506 176.117 0.437 0.000 1.053 841 I CA -1.245 60.269 61.300 0.356 0.000 1.050 841 I CB 2.345 40.475 38.000 0.216 0.000 1.239 841 I HN 0.728 nan 8.210 nan 0.000 0.439 842 R N 3.918 124.571 120.500 0.254 0.000 2.407 842 R HA 0.511 4.853 4.340 0.002 0.000 0.298 842 R C -2.775 173.505 176.300 -0.033 0.000 1.166 842 R CA -1.731 54.325 56.100 -0.072 0.000 1.006 842 R CB 1.363 31.342 30.300 -0.535 0.000 1.145 842 R HN 0.435 nan 8.270 nan 0.000 0.538 843 P HA 0.052 nan 4.420 nan 0.000 0.271 843 P C -0.376 176.884 177.300 -0.067 0.000 1.226 843 P CA -0.036 63.046 63.100 -0.031 0.000 0.765 843 P CB 0.707 32.381 31.700 -0.043 0.000 0.835 844 L N 3.856 125.039 121.223 -0.067 0.000 2.533 844 L HA 0.056 4.398 4.340 0.002 0.000 0.239 844 L C 1.750 178.575 176.870 -0.074 0.000 1.376 844 L CA -0.263 54.528 54.840 -0.082 0.000 1.240 844 L CB -0.419 41.586 42.059 -0.091 0.000 1.487 844 L HN 0.209 nan 8.230 nan 0.000 0.419 845 V N -0.053 119.818 119.914 -0.071 0.000 2.688 845 V HA -0.195 3.927 4.120 0.002 0.000 0.256 845 V C 1.743 177.803 176.094 -0.056 0.000 1.084 845 V CA 2.151 64.413 62.300 -0.063 0.000 1.103 845 V CB -0.523 31.264 31.823 -0.059 0.000 0.688 845 V HN 0.901 nan 8.190 nan 0.000 0.480 846 T N -3.165 111.354 114.554 -0.058 0.000 2.849 846 T HA 0.646 4.997 4.350 0.002 0.000 0.272 846 T C -0.368 174.301 174.700 -0.050 0.000 1.046 846 T CA -0.504 61.566 62.100 -0.050 0.000 0.983 846 T CB 2.258 71.098 68.868 -0.047 0.000 1.721 846 T HN 0.354 nan 8.240 nan 0.000 0.594 847 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 847 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 847 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 847 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 847 Q HN 0.000 nan 8.270 nan 0.000 0.481