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_B 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 3.916 3.960 -0.074 0.000 0.244 651 G C 0.000 174.753 174.900 -0.245 0.000 0.946 651 G CA 0.000 44.981 45.100 -0.199 0.000 0.502 652 G N -0.887 107.731 108.800 -0.302 0.000 2.757 652 G HA2 0.124 4.040 3.960 -0.074 0.000 0.638 652 G HA3 0.124 4.040 3.960 -0.074 0.000 0.638 652 G C -0.523 174.096 174.900 -0.469 0.000 1.344 652 G CA -0.200 44.764 45.100 -0.226 0.000 0.855 652 G HN 0.996 nan 8.290 nan 0.000 0.537 653 W N -1.517 119.752 121.300 -0.051 0.000 3.062 653 W HA 0.723 5.339 4.660 -0.073 0.000 0.336 653 W C -0.790 175.698 176.519 -0.052 0.000 1.224 653 W CA -1.013 56.300 57.345 -0.052 0.000 1.159 653 W CB 1.568 30.995 29.460 -0.056 0.000 1.454 653 W HN 0.476 nan 8.180 nan 0.000 0.569 654 L N 2.904 124.263 121.223 0.227 0.000 2.333 654 L HA 0.439 4.735 4.340 -0.074 0.000 0.280 654 L C -0.327 176.598 176.870 0.093 0.000 1.004 654 L CA -1.229 53.667 54.840 0.093 0.000 0.820 654 L CB 0.847 42.916 42.059 0.017 0.000 1.247 654 L HN 0.222 nan 8.230 nan 0.000 0.416 655 L N 5.108 126.380 121.223 0.082 0.000 2.410 655 L HA 0.209 4.505 4.340 -0.074 0.000 0.273 655 L C 1.093 178.083 176.870 0.199 0.000 1.152 655 L CA 0.533 55.456 54.840 0.139 0.000 0.855 655 L CB 0.936 43.098 42.059 0.171 0.000 1.129 655 L HN 0.719 nan 8.230 nan 0.000 0.463 656 I N -0.427 120.154 120.570 0.019 0.000 4.327 656 I HA 0.298 4.423 4.170 -0.074 0.000 0.331 656 I C 0.281 175.965 176.117 -0.721 0.000 1.348 656 I CA 0.034 61.163 61.300 -0.284 0.000 1.152 656 I CB 0.869 38.680 38.000 -0.316 0.000 1.151 656 I HN 0.565 nan 8.210 nan 0.000 0.410 657 Q N 1.825 121.337 119.800 -0.480 0.000 2.594 657 Q HA 0.422 4.717 4.340 -0.074 0.000 0.278 657 Q C -2.050 173.930 176.000 -0.033 0.000 0.961 657 Q CA -0.379 55.133 55.803 -0.485 0.000 0.844 657 Q CB 2.790 31.529 28.738 0.001 0.000 1.475 657 Q HN 0.475 nan 8.270 nan 0.000 0.389 658 Q N 2.077 121.950 119.800 0.120 0.000 2.352 658 Q HA 0.502 4.797 4.340 -0.074 0.000 0.270 658 Q C -1.564 174.549 176.000 0.188 0.000 1.006 658 Q CA -0.598 55.330 55.803 0.208 0.000 0.880 658 Q CB 1.591 30.520 28.738 0.318 0.000 1.392 658 Q HN 0.539 nan 8.270 nan 0.000 0.401 659 R N 3.734 124.292 120.500 0.096 0.000 2.740 659 R HA 0.570 4.865 4.340 -0.074 0.000 0.282 659 R C 0.178 176.515 176.300 0.062 0.000 0.969 659 R CA -0.431 55.705 56.100 0.060 0.000 0.918 659 R CB 1.604 31.925 30.300 0.034 0.000 1.175 659 R HN 1.007 nan 8.270 nan 0.000 0.464 660 M N -1.556 118.036 119.600 -0.013 0.000 1.893 660 M HA 0.198 4.633 4.480 -0.074 0.000 0.389 660 M C -0.649 175.552 176.300 -0.166 0.000 0.807 660 M CA 0.157 55.438 55.300 -0.031 0.000 1.178 660 M CB 0.692 33.280 32.600 -0.020 0.000 2.351 660 M HN 0.405 nan 8.290 nan 0.000 0.819 661 D N -0.193 119.942 120.400 -0.441 0.000 2.475 661 D HA 0.259 4.854 4.640 -0.074 0.000 0.306 661 D C 1.142 176.915 176.300 -0.878 0.000 1.304 661 D CA 0.645 54.315 54.000 -0.550 0.000 0.862 661 D CB 0.015 40.710 40.800 -0.175 0.000 1.306 661 D HN 0.538 nan 8.370 nan 0.000 0.494 662 G N 0.960 109.107 108.800 -1.088 0.000 2.166 662 G HA2 -0.374 3.542 3.960 -0.074 0.000 0.260 662 G HA3 -0.374 3.542 3.960 -0.074 0.000 0.260 662 G C 1.207 176.023 174.900 -0.141 0.000 0.986 662 G CA 1.118 45.903 45.100 -0.526 0.000 0.683 662 G HN 0.865 nan 8.290 nan 0.000 0.527 663 S N -1.390 114.255 115.700 -0.092 0.000 2.474 663 S HA 0.265 4.690 4.470 -0.074 0.000 0.235 663 S C 1.038 175.676 174.600 0.063 0.000 0.997 663 S CA 0.744 58.943 58.200 -0.001 0.000 0.949 663 S CB 0.433 63.635 63.200 0.003 0.000 0.766 663 S HN 0.646 nan 8.310 nan 0.000 0.517 664 L N 2.407 123.712 121.223 0.137 0.000 2.322 664 L HA 0.455 4.750 4.340 -0.074 0.000 0.281 664 L C -0.641 176.380 176.870 0.252 0.000 1.014 664 L CA -0.715 54.243 54.840 0.197 0.000 0.815 664 L CB 1.533 43.786 42.059 0.323 0.000 1.247 664 L HN 0.157 nan 8.230 nan 0.000 0.421 665 N N 3.206 121.981 118.700 0.125 0.000 2.458 665 N HA 0.085 4.781 4.740 -0.074 0.000 0.270 665 N C -0.141 175.424 175.510 0.091 0.000 1.102 665 N CA 0.168 53.288 53.050 0.117 0.000 0.967 665 N CB 0.800 39.297 38.487 0.017 0.000 1.078 665 N HN 0.403 nan 8.380 nan 0.000 0.471 666 F N 1.374 121.366 119.950 0.071 0.000 2.664 666 F HA 0.233 4.714 4.527 -0.076 0.000 0.303 666 F C 1.003 176.900 175.800 0.161 0.000 1.092 666 F CA -0.428 57.658 58.000 0.143 0.000 1.305 666 F CB 0.020 39.181 39.000 0.267 0.000 1.054 666 F HN 0.412 nan 8.300 nan 0.000 0.565 667 N N 1.883 120.717 118.700 0.222 0.000 3.034 667 N HA 0.106 4.801 4.740 -0.074 0.000 0.265 667 N C -0.468 175.195 175.510 0.255 0.000 1.166 667 N CA 0.144 53.346 53.050 0.254 0.000 1.081 667 N CB -0.089 38.492 38.487 0.157 0.000 1.378 667 N HN -0.073 nan 8.380 nan 0.000 0.520 668 R N -0.235 120.443 120.500 0.295 0.000 2.892 668 R HA 0.433 4.729 4.340 -0.074 0.000 0.265 668 R C 0.306 176.758 176.300 0.254 0.000 1.025 668 R CA -0.619 55.556 56.100 0.125 0.000 0.982 668 R CB 0.311 30.284 30.300 -0.545 0.000 1.185 668 R HN 0.411 nan 8.270 nan 0.000 0.484 669 T N -2.493 112.105 114.554 0.074 0.000 2.766 669 T HA 0.023 4.329 4.350 -0.074 0.000 0.295 669 T C 1.270 176.080 174.700 0.184 0.000 1.024 669 T CA -0.669 61.396 62.100 -0.058 0.000 1.018 669 T CB 0.924 69.777 68.868 -0.024 0.000 1.002 669 T HN 0.666 nan 8.240 nan 0.000 0.532 670 W N 1.882 123.179 121.300 -0.005 0.000 2.321 670 W HA -0.280 4.335 4.660 -0.076 0.000 0.306 670 W C 2.280 178.895 176.519 0.160 0.000 1.217 670 W CA 2.207 59.628 57.345 0.127 0.000 1.257 670 W CB -0.304 29.199 29.460 0.071 0.000 1.145 670 W HN 1.014 nan 8.180 nan 0.000 0.509 671 Q N -0.025 119.938 119.800 0.272 0.000 2.061 671 Q HA -0.239 4.057 4.340 -0.074 0.000 0.204 671 Q C 1.616 177.667 176.000 0.085 0.000 0.984 671 Q CA 2.069 57.969 55.803 0.163 0.000 0.846 671 Q CB -1.057 27.770 28.738 0.148 0.000 0.902 671 Q HN 0.061 nan 8.270 nan 0.000 0.421 672 D N 0.168 120.600 120.400 0.054 0.000 2.123 672 D HA -0.160 4.435 4.640 -0.074 0.000 0.196 672 D C 1.741 178.108 176.300 0.111 0.000 0.992 672 D CA 1.247 55.252 54.000 0.008 0.000 0.833 672 D CB -0.364 40.283 40.800 -0.255 0.000 0.954 672 D HN 0.350 nan 8.370 nan 0.000 0.455 673 Y N 0.923 121.277 120.300 0.089 0.000 2.352 673 Y HA -0.099 4.405 4.550 -0.076 0.000 0.292 673 Y C 2.421 178.268 175.900 -0.088 0.000 1.136 673 Y CA 0.961 59.073 58.100 0.020 0.000 1.227 673 Y CB -0.041 38.320 38.460 -0.166 0.000 0.991 673 Y HN -0.103 nan 8.280 nan 0.000 0.545 674 K N 0.394 120.735 120.400 -0.098 0.000 2.062 674 K HA -0.127 4.149 4.320 -0.074 0.000 0.205 674 K C 2.046 178.634 176.600 -0.020 0.000 1.051 674 K CA 1.266 57.449 56.287 -0.175 0.000 0.941 674 K CB 0.009 32.446 32.500 -0.106 0.000 0.719 674 K HN 0.163 nan 8.250 nan 0.000 0.440 675 R N -0.474 120.058 120.500 0.054 0.000 2.100 675 R HA 0.118 4.414 4.340 -0.074 0.000 0.220 675 R C 0.269 176.631 176.300 0.102 0.000 1.091 675 R CA 0.638 56.782 56.100 0.074 0.000 0.986 675 R CB 0.235 30.584 30.300 0.083 0.000 0.888 675 R HN 0.396 nan 8.270 nan 0.000 0.444 676 G N 0.392 109.292 108.800 0.166 0.000 2.650 676 G HA2 -0.045 3.871 3.960 -0.074 0.000 0.686 676 G HA3 -0.045 3.871 3.960 -0.074 0.000 0.686 676 G C -0.698 174.311 174.900 0.182 0.000 1.205 676 G CA -0.558 44.607 45.100 0.109 0.000 0.781 676 G HN 0.242 nan 8.290 nan 0.000 0.648 677 F N -0.925 119.044 119.950 0.031 0.000 2.711 677 F HA 0.932 5.416 4.527 -0.072 0.000 0.313 677 F C 0.703 176.521 175.800 0.031 0.000 1.141 677 F CA -0.317 57.667 58.000 -0.027 0.000 0.941 677 F CB 1.142 40.047 39.000 -0.159 0.000 1.349 677 F HN 2.494 nan 8.300 nan 0.000 0.464 678 G N 0.809 109.734 108.800 0.208 0.000 2.685 678 G HA2 0.497 4.413 3.960 -0.074 0.000 0.387 678 G HA3 0.497 4.413 3.960 -0.074 0.000 0.387 678 G C -1.021 173.958 174.900 0.132 0.000 1.324 678 G CA -0.452 44.754 45.100 0.176 0.000 0.878 678 G HN 2.438 nan 8.290 nan 0.000 0.527 679 S N -1.544 114.212 115.700 0.092 0.000 2.543 679 S HA 0.721 5.147 4.470 -0.074 0.000 0.274 679 S C -0.843 173.698 174.600 -0.097 0.000 1.149 679 S CA -0.896 57.288 58.200 -0.026 0.000 0.866 679 S CB 1.750 64.943 63.200 -0.011 0.000 1.111 679 S HN 1.221 nan 8.310 nan 0.000 0.457 680 L N 2.655 123.737 121.223 -0.234 0.000 2.334 680 L HA 0.557 4.853 4.340 -0.074 0.000 0.275 680 L C 0.263 177.057 176.870 -0.127 0.000 1.036 680 L CA -1.005 53.712 54.840 -0.204 0.000 0.807 680 L CB 1.213 43.068 42.059 -0.340 0.000 1.231 680 L HN 0.915 nan 8.230 nan 0.000 0.438 681 N N -0.188 118.462 118.700 -0.083 0.000 2.379 681 N HA 0.017 4.713 4.740 -0.074 0.000 0.260 681 N C 0.140 175.611 175.510 -0.065 0.000 1.254 681 N CA -0.604 52.410 53.050 -0.060 0.000 0.958 681 N CB 0.285 38.749 38.487 -0.037 0.000 1.208 681 N HN 0.583 nan 8.380 nan 0.000 0.532 682 D N -1.627 118.743 120.400 -0.050 0.000 2.378 682 D HA -0.126 4.469 4.640 -0.074 0.000 0.222 682 D C 0.352 176.627 176.300 -0.042 0.000 0.980 682 D CA 0.898 54.870 54.000 -0.047 0.000 0.907 682 D CB -0.283 40.495 40.800 -0.035 0.000 0.899 682 D HN 0.751 nan 8.370 nan 0.000 0.527 683 E N -0.293 119.884 120.200 -0.039 0.000 2.403 683 E HA 0.193 4.499 4.350 -0.074 0.000 0.188 683 E C 1.228 177.805 176.600 -0.040 0.000 1.056 683 E CA 0.052 56.432 56.400 -0.033 0.000 0.892 683 E CB -0.197 29.488 29.700 -0.025 0.000 1.049 683 E HN 0.399 nan 8.360 nan 0.000 0.465 684 G N 1.594 110.361 108.800 -0.056 0.000 2.200 684 G HA2 -0.356 3.560 3.960 -0.074 0.000 0.268 684 G HA3 -0.356 3.560 3.960 -0.074 0.000 0.268 684 G C 0.090 174.956 174.900 -0.055 0.000 0.986 684 G CA 0.797 45.857 45.100 -0.067 0.000 0.677 684 G HN 0.368 nan 8.290 nan 0.000 0.532 685 E N -0.534 119.640 120.200 -0.043 0.000 2.314 685 E HA 0.586 4.892 4.350 -0.074 0.000 0.262 685 E C 0.828 177.416 176.600 -0.020 0.000 1.093 685 E CA 0.435 56.821 56.400 -0.024 0.000 0.908 685 E CB 1.090 30.779 29.700 -0.018 0.000 1.091 685 E HN 1.362 nan 8.360 nan 0.000 0.425 686 G N 0.779 109.587 108.800 0.013 0.000 2.384 686 G HA2 -0.099 3.817 3.960 -0.074 0.000 0.668 686 G HA3 -0.099 3.817 3.960 -0.074 0.000 0.668 686 G C -1.350 173.626 174.900 0.126 0.000 1.280 686 G CA -0.946 44.180 45.100 0.043 0.000 0.992 686 G HN 0.449 nan 8.290 nan 0.000 0.512 687 E N -0.774 119.544 120.200 0.197 0.000 2.238 687 E HA 0.762 5.068 4.350 -0.074 0.000 0.267 687 E C -0.661 176.216 176.600 0.462 0.000 0.887 687 E CA -0.670 55.940 56.400 0.351 0.000 0.769 687 E CB 2.603 32.526 29.700 0.371 0.000 1.187 687 E HN 1.196 nan 8.360 nan 0.000 0.416 688 F N -0.715 119.359 119.950 0.207 0.000 2.858 688 F HA 0.547 5.030 4.527 -0.074 0.000 0.319 688 F C -2.347 173.485 175.800 0.053 0.000 1.166 688 F CA -1.355 56.648 58.000 0.005 0.000 0.899 688 F CB 1.222 40.193 39.000 -0.048 0.000 1.332 688 F HN 0.592 nan 8.300 nan 0.000 0.461 689 W N 4.882 125.636 121.300 -0.910 0.000 2.756 689 W HA 0.409 5.027 4.660 -0.070 0.000 0.333 689 W C -0.508 175.606 176.519 -0.675 0.000 1.025 689 W CA -0.877 55.908 57.345 -0.933 0.000 1.246 689 W CB 2.124 30.924 29.460 -1.099 0.000 1.358 689 W HN 0.871 nan 8.180 nan 0.000 0.444 690 L N 5.359 125.936 121.223 -1.076 0.000 2.187 690 L HA 0.156 4.452 4.340 -0.074 0.000 0.213 690 L C 0.881 177.518 176.870 -0.389 0.000 1.100 690 L CA 2.613 57.147 54.840 -0.510 0.000 0.765 690 L CB -0.644 41.133 42.059 -0.471 0.000 0.904 690 L HN 0.703 nan 8.230 nan 0.000 0.437 691 G N -1.221 107.191 108.800 -0.647 0.000 3.363 691 G HA2 -0.197 3.719 3.960 -0.074 0.000 0.685 691 G HA3 -0.197 3.719 3.960 -0.074 0.000 0.685 691 G C 0.160 174.936 174.900 -0.206 0.000 1.199 691 G CA -0.121 44.890 45.100 -0.148 0.000 0.946 691 G HN 0.095 nan 8.290 nan 0.000 0.558 692 N N 0.761 119.312 118.700 -0.247 0.000 2.223 692 N HA -0.087 4.608 4.740 -0.074 0.000 0.185 692 N C 1.649 176.860 175.510 -0.499 0.000 1.016 692 N CA 1.405 54.057 53.050 -0.663 0.000 0.863 692 N CB 0.001 37.498 38.487 -1.650 0.000 0.983 692 N HN 0.640 nan 8.380 nan 0.000 0.429 693 D N -0.261 119.996 120.400 -0.239 0.000 2.117 693 D HA -0.135 4.460 4.640 -0.074 0.000 0.197 693 D C 1.722 178.095 176.300 0.121 0.000 0.987 693 D CA 0.693 54.732 54.000 0.064 0.000 0.829 693 D CB -0.180 40.659 40.800 0.065 0.000 0.961 693 D HN 0.209 nan 8.370 nan 0.000 0.460 694 Y N 0.462 120.726 120.300 -0.061 0.000 2.200 694 Y HA -0.092 4.414 4.550 -0.074 0.000 0.290 694 Y C 2.079 177.944 175.900 -0.059 0.000 1.137 694 Y CA 0.525 58.592 58.100 -0.056 0.000 1.163 694 Y CB -0.580 37.828 38.460 -0.088 0.000 0.988 694 Y HN -0.071 nan 8.280 nan 0.000 0.518 695 L N -0.488 120.777 121.223 0.069 0.000 2.042 695 L HA -0.251 4.044 4.340 -0.074 0.000 0.210 695 L C 2.459 179.375 176.870 0.077 0.000 1.076 695 L CA 2.272 57.121 54.840 0.015 0.000 0.749 695 L CB -1.417 40.618 42.059 -0.039 0.000 0.893 695 L HN 0.318 nan 8.230 nan 0.000 0.432 696 H N -0.692 118.396 119.070 0.029 0.000 2.319 696 H HA -0.211 4.301 4.556 -0.074 0.000 0.299 696 H C 2.177 177.541 175.328 0.061 0.000 1.092 696 H CA 2.251 58.342 56.048 0.072 0.000 1.302 696 H CB -0.254 29.619 29.762 0.184 0.000 1.373 696 H HN 0.318 nan 8.280 nan 0.000 0.497 697 L N -0.199 121.004 121.223 -0.034 0.000 1.970 697 L HA -0.168 4.128 4.340 -0.074 0.000 0.212 697 L C 2.102 178.944 176.870 -0.045 0.000 1.071 697 L CA 1.862 56.661 54.840 -0.068 0.000 0.751 697 L CB -0.423 41.670 42.059 0.058 0.000 0.889 697 L HN 0.356 nan 8.230 nan 0.000 0.432 698 L N -0.586 120.660 121.223 0.038 0.000 2.353 698 L HA -0.151 4.145 4.340 -0.074 0.000 0.220 698 L C 1.888 178.750 176.870 -0.014 0.000 1.133 698 L CA 1.152 56.002 54.840 0.018 0.000 0.798 698 L CB -0.524 41.546 42.059 0.018 0.000 0.922 698 L HN 0.317 nan 8.230 nan 0.000 0.445 699 T N -1.646 112.881 114.554 -0.044 0.000 3.092 699 T HA 0.030 4.336 4.350 -0.074 0.000 0.258 699 T C 1.600 176.246 174.700 -0.091 0.000 1.031 699 T CA -0.031 62.037 62.100 -0.053 0.000 0.925 699 T CB 0.255 69.073 68.868 -0.082 0.000 1.036 699 T HN 0.256 nan 8.240 nan 0.000 0.544 700 Q N 0.702 120.425 119.800 -0.128 0.000 2.226 700 Q HA 0.033 4.328 4.340 -0.074 0.000 0.204 700 Q C 1.721 177.677 176.000 -0.073 0.000 0.975 700 Q CA 1.042 56.763 55.803 -0.136 0.000 0.866 700 Q CB 0.102 28.726 28.738 -0.191 0.000 0.915 700 Q HN 0.347 nan 8.270 nan 0.000 0.440 701 R N -0.503 119.962 120.500 -0.057 0.000 2.427 701 R HA 0.199 4.495 4.340 -0.074 0.000 0.262 701 R C 0.085 176.361 176.300 -0.040 0.000 0.943 701 R CA 0.338 56.413 56.100 -0.042 0.000 1.081 701 R CB 1.034 31.310 30.300 -0.039 0.000 1.166 701 R HN 0.195 nan 8.270 nan 0.000 0.534 702 G N 0.695 109.471 108.800 -0.041 0.000 2.662 702 G HA2 -0.151 3.765 3.960 -0.074 0.000 0.686 702 G HA3 -0.151 3.765 3.960 -0.074 0.000 0.686 702 G C -0.594 174.286 174.900 -0.033 0.000 1.271 702 G CA -0.437 44.641 45.100 -0.038 0.000 0.816 702 G HN 0.306 nan 8.290 nan 0.000 0.608 703 S N -2.166 113.526 115.700 -0.014 0.000 2.615 703 S HA 0.754 5.180 4.470 -0.074 0.000 0.268 703 S C -1.021 173.605 174.600 0.043 0.000 1.146 703 S CA -0.181 58.035 58.200 0.026 0.000 0.818 703 S CB 1.800 65.084 63.200 0.140 0.000 1.111 703 S HN 1.935 nan 8.310 nan 0.000 0.465 704 V N 1.727 121.688 119.914 0.077 0.000 2.435 704 V HA 0.645 4.721 4.120 -0.074 0.000 0.290 704 V C -0.487 175.788 176.094 0.302 0.000 1.030 704 V CA -0.640 61.780 62.300 0.199 0.000 0.881 704 V CB 1.164 33.092 31.823 0.175 0.000 0.983 704 V HN 0.867 nan 8.190 nan 0.000 0.445 705 L N 5.706 127.074 121.223 0.242 0.000 2.295 705 L HA 0.667 4.963 4.340 -0.074 0.000 0.285 705 L C -0.190 176.723 176.870 0.070 0.000 1.035 705 L CA -0.046 54.808 54.840 0.022 0.000 0.806 705 L CB 1.210 43.041 42.059 -0.381 0.000 1.214 705 L HN 0.716 nan 8.230 nan 0.000 0.426 706 R N 3.967 124.391 120.500 -0.127 0.000 2.494 706 R HA 0.752 5.048 4.340 -0.074 0.000 0.305 706 R C -1.798 174.348 176.300 -0.257 0.000 0.959 706 R CA -0.684 55.244 56.100 -0.286 0.000 0.864 706 R CB 1.695 31.488 30.300 -0.844 0.000 1.159 706 R HN 0.586 nan 8.270 nan 0.000 0.446 707 V N 3.764 123.575 119.914 -0.171 0.000 2.459 707 V HA 0.390 4.466 4.120 -0.074 0.000 0.295 707 V C -0.458 175.475 176.094 -0.267 0.000 1.029 707 V CA -0.625 61.548 62.300 -0.211 0.000 0.874 707 V CB 1.684 33.340 31.823 -0.279 0.000 0.985 707 V HN 0.826 nan 8.190 nan 0.000 0.438 708 E N 4.605 124.652 120.200 -0.255 0.000 2.234 708 E HA 0.703 5.009 4.350 -0.074 0.000 0.266 708 E C -1.510 174.948 176.600 -0.237 0.000 0.877 708 E CA -0.591 55.665 56.400 -0.240 0.000 0.758 708 E CB 2.506 32.079 29.700 -0.211 0.000 1.170 708 E HN 0.507 nan 8.360 nan 0.000 0.415 709 L N 1.966 123.011 121.223 -0.296 0.000 2.381 709 L HA 0.569 4.864 4.340 -0.074 0.000 0.268 709 L C -0.421 176.369 176.870 -0.133 0.000 0.997 709 L CA -0.711 53.982 54.840 -0.245 0.000 0.818 709 L CB 2.131 43.927 42.059 -0.439 0.000 1.310 709 L HN 0.446 nan 8.230 nan 0.000 0.416 710 E N 1.268 121.480 120.200 0.019 0.000 2.275 710 E HA 0.248 4.553 4.350 -0.074 0.000 0.270 710 E C -1.609 175.084 176.600 0.155 0.000 0.882 710 E CA -0.749 55.698 56.400 0.078 0.000 0.758 710 E CB 2.774 32.462 29.700 -0.020 0.000 1.195 710 E HN 0.643 nan 8.360 nan 0.000 0.419 711 D N 0.853 121.391 120.400 0.230 0.000 2.529 711 D HA 0.102 4.697 4.640 -0.074 0.000 0.273 711 D C 0.244 176.652 176.300 0.179 0.000 1.197 711 D CA -0.528 53.641 54.000 0.280 0.000 1.070 711 D CB 0.430 41.341 40.800 0.184 0.000 1.134 711 D HN 0.445 nan 8.370 nan 0.000 0.590 712 W N -0.749 120.715 121.300 0.273 0.000 3.180 712 W HA 0.398 5.014 4.660 -0.072 0.000 0.254 712 W C 1.392 177.993 176.519 0.137 0.000 1.318 712 W CA 0.235 57.682 57.345 0.169 0.000 1.608 712 W CB -0.064 29.464 29.460 0.113 0.000 1.124 712 W HN 0.545 nan 8.180 nan 0.000 0.694 713 A N -0.576 122.416 122.820 0.286 0.000 2.470 713 A HA 0.582 4.858 4.320 -0.074 0.000 0.251 713 A C 1.700 179.356 177.584 0.120 0.000 1.245 713 A CA 0.505 52.651 52.037 0.182 0.000 0.932 713 A CB -0.327 18.760 19.000 0.144 0.000 1.037 713 A HN 0.455 nan 8.150 nan 0.000 0.522 714 G N -0.098 108.766 108.800 0.107 0.000 2.175 714 G HA2 -0.222 3.694 3.960 -0.074 0.000 0.244 714 G HA3 -0.222 3.694 3.960 -0.074 0.000 0.244 714 G C -0.150 174.801 174.900 0.084 0.000 0.982 714 G CA 0.022 45.166 45.100 0.073 0.000 0.641 714 G HN 0.499 nan 8.290 nan 0.000 0.527 715 N N 1.153 119.924 118.700 0.118 0.000 2.518 715 N HA 0.469 5.165 4.740 -0.074 0.000 0.283 715 N C -0.139 175.517 175.510 0.244 0.000 1.119 715 N CA 0.259 53.409 53.050 0.167 0.000 0.983 715 N CB 1.017 39.602 38.487 0.164 0.000 1.139 715 N HN 0.591 nan 8.380 nan 0.000 0.465 716 E N 0.198 120.500 120.200 0.169 0.000 2.343 716 E HA 0.781 5.087 4.350 -0.074 0.000 0.270 716 E C -1.078 175.431 176.600 -0.153 0.000 0.895 716 E CA -1.061 55.346 56.400 0.011 0.000 0.767 716 E CB 2.276 31.962 29.700 -0.024 0.000 1.248 716 E HN 0.633 nan 8.360 nan 0.000 0.440 717 A N 1.420 123.973 122.820 -0.445 0.000 2.602 717 A HA 0.754 5.030 4.320 -0.074 0.000 0.290 717 A C -1.993 175.351 177.584 -0.400 0.000 1.114 717 A CA -0.748 50.972 52.037 -0.527 0.000 0.683 717 A CB 1.101 19.479 19.000 -1.037 0.000 1.281 717 A HN 0.663 nan 8.150 nan 0.000 0.416 718 Y N -2.123 117.929 120.300 -0.413 0.000 2.625 718 Y HA 0.889 5.395 4.550 -0.074 0.000 0.338 718 Y C -0.520 175.190 175.900 -0.316 0.000 1.123 718 Y CA -0.926 56.944 58.100 -0.385 0.000 1.046 718 Y CB 1.243 39.519 38.460 -0.305 0.000 1.299 718 Y HN 1.523 nan 8.280 nan 0.000 0.464 719 A N 1.475 124.168 122.820 -0.211 0.000 2.449 719 A HA 0.743 5.018 4.320 -0.074 0.000 0.302 719 A C -1.569 176.012 177.584 -0.006 0.000 1.048 719 A CA -0.877 51.068 52.037 -0.153 0.000 0.708 719 A CB 1.689 20.769 19.000 0.134 0.000 1.274 719 A HN 0.789 nan 8.150 nan 0.000 0.410 720 E N 0.468 120.566 120.200 -0.171 0.000 2.248 720 E HA 0.612 4.918 4.350 -0.074 0.000 0.267 720 E C -1.861 174.600 176.600 -0.233 0.000 0.877 720 E CA -0.333 56.039 56.400 -0.046 0.000 0.759 720 E CB 2.194 31.932 29.700 0.062 0.000 1.182 720 E HN 0.602 nan 8.360 nan 0.000 0.418 721 Y N -0.507 119.890 120.300 0.163 0.000 2.609 721 Y HA 0.269 4.775 4.550 -0.074 0.000 0.342 721 Y C -0.079 176.028 175.900 0.344 0.000 1.058 721 Y CA -0.873 57.359 58.100 0.220 0.000 1.055 721 Y CB 1.493 40.087 38.460 0.222 0.000 1.292 721 Y HN 0.468 nan 8.280 nan 0.000 0.476 722 H N 1.340 120.603 119.070 0.321 0.000 2.646 722 H HA 0.304 4.815 4.556 -0.074 0.000 0.325 722 H C -1.351 174.164 175.328 0.312 0.000 1.075 722 H CA -0.178 56.022 56.048 0.253 0.000 1.421 722 H CB 0.979 30.840 29.762 0.165 0.000 1.461 722 H HN 0.467 nan 8.280 nan 0.000 0.525 723 F N 3.073 123.119 119.950 0.160 0.000 2.588 723 F HA 0.519 5.002 4.527 -0.075 0.000 0.310 723 F C -1.153 174.657 175.800 0.017 0.000 1.082 723 F CA -0.872 57.163 58.000 0.057 0.000 0.929 723 F CB 1.726 40.752 39.000 0.044 0.000 1.254 723 F HN 0.493 nan 8.300 nan 0.000 0.455 724 R N 4.091 124.303 120.500 -0.480 0.000 2.629 724 R HA 0.726 5.022 4.340 -0.074 0.000 0.266 724 R C -2.452 173.497 176.300 -0.585 0.000 1.051 724 R CA -0.671 55.147 56.100 -0.471 0.000 0.895 724 R CB 2.059 32.262 30.300 -0.163 0.000 1.246 724 R HN 0.604 nan 8.270 nan 0.000 0.459 725 V N 2.613 122.298 119.914 -0.382 0.000 2.628 725 V HA 0.652 4.728 4.120 -0.074 0.000 0.306 725 V C 0.763 176.943 176.094 0.142 0.000 1.045 725 V CA -0.204 62.020 62.300 -0.127 0.000 0.905 725 V CB 1.776 33.568 31.823 -0.051 0.000 0.997 725 V HN 0.948 nan 8.190 nan 0.000 0.436 726 G N 2.229 111.113 108.800 0.140 0.000 2.535 726 G HA2 0.481 4.396 3.960 -0.074 0.000 0.282 726 G HA3 0.481 4.396 3.960 -0.074 0.000 0.282 726 G C 0.310 175.080 174.900 -0.216 0.000 1.350 726 G CA 0.200 45.340 45.100 0.067 0.000 1.039 726 G HN 0.914 nan 8.290 nan 0.000 0.509 727 S N -1.691 113.689 115.700 -0.533 0.000 2.661 727 S HA 0.185 4.611 4.470 -0.074 0.000 0.265 727 S C 1.236 175.449 174.600 -0.646 0.000 1.225 727 S CA 0.386 58.064 58.200 -0.870 0.000 0.986 727 S CB 1.490 64.385 63.200 -0.509 0.000 1.008 727 S HN 0.749 nan 8.310 nan 0.000 0.565 728 E N 0.590 120.381 120.200 -0.682 0.000 2.038 728 E HA -0.179 4.127 4.350 -0.074 0.000 0.195 728 E C 2.183 178.587 176.600 -0.328 0.000 1.000 728 E CA 1.273 57.206 56.400 -0.777 0.000 0.803 728 E CB -0.662 28.853 29.700 -0.309 0.000 0.750 728 E HN 0.802 nan 8.360 nan 0.000 0.448 729 A N 0.819 123.523 122.820 -0.193 0.000 2.024 729 A HA -0.195 4.081 4.320 -0.074 0.000 0.220 729 A C 1.601 179.129 177.584 -0.093 0.000 1.164 729 A CA 1.542 53.514 52.037 -0.109 0.000 0.643 729 A CB -0.406 18.549 19.000 -0.074 0.000 0.806 729 A HN 0.332 nan 8.150 nan 0.000 0.451 730 E N -1.089 119.041 120.200 -0.117 0.000 2.445 730 E HA 0.315 4.621 4.350 -0.074 0.000 0.189 730 E C 0.960 177.562 176.600 0.002 0.000 1.069 730 E CA 0.195 56.564 56.400 -0.051 0.000 0.871 730 E CB -0.222 29.451 29.700 -0.044 0.000 0.991 730 E HN 0.680 nan 8.360 nan 0.000 0.481 731 G N 1.237 110.029 108.800 -0.013 0.000 2.179 731 G HA2 -0.364 3.552 3.960 -0.074 0.000 0.257 731 G HA3 -0.364 3.552 3.960 -0.074 0.000 0.257 731 G C -0.052 175.054 174.900 0.343 0.000 1.010 731 G CA 0.141 45.367 45.100 0.209 0.000 0.736 731 G HN 0.380 nan 8.290 nan 0.000 0.513 732 Y N -2.622 117.811 120.300 0.222 0.000 3.054 732 Y HA -0.140 4.365 4.550 -0.075 0.000 0.210 732 Y C 1.645 177.734 175.900 0.316 0.000 1.212 732 Y CA 0.731 58.926 58.100 0.158 0.000 1.118 732 Y CB -2.152 36.331 38.460 0.037 0.000 1.292 732 Y HN 1.532 nan 8.280 nan 0.000 0.533 733 A N 0.336 123.346 122.820 0.316 0.000 2.531 733 A HA 0.377 4.653 4.320 -0.074 0.000 0.236 733 A C 0.178 177.816 177.584 0.089 0.000 1.062 733 A CA -0.323 51.871 52.037 0.262 0.000 0.760 733 A CB 0.333 19.411 19.000 0.130 0.000 0.995 733 A HN 0.500 nan 8.150 nan 0.000 0.501 734 L N 1.766 122.909 121.223 -0.133 0.000 2.326 734 L HA 0.381 4.676 4.340 -0.074 0.000 0.278 734 L C 0.005 176.710 176.870 -0.276 0.000 1.092 734 L CA 0.624 55.162 54.840 -0.504 0.000 0.810 734 L CB 0.890 42.315 42.059 -1.056 0.000 1.153 734 L HN 0.753 nan 8.230 nan 0.000 0.439 735 Q N 5.557 125.200 119.800 -0.263 0.000 2.309 735 Q HA 0.632 4.928 4.340 -0.074 0.000 0.270 735 Q C -1.269 174.688 176.000 -0.071 0.000 1.023 735 Q CA -0.852 54.876 55.803 -0.126 0.000 0.758 735 Q CB 2.274 30.972 28.738 -0.067 0.000 1.247 735 Q HN 0.563 nan 8.270 nan 0.000 0.455 736 V N -0.914 118.987 119.914 -0.022 0.000 2.914 736 V HA 0.961 5.037 4.120 -0.074 0.000 0.314 736 V C -0.240 175.954 176.094 0.167 0.000 1.084 736 V CA -0.653 61.697 62.300 0.084 0.000 0.963 736 V CB 1.772 33.561 31.823 -0.057 0.000 1.025 736 V HN 0.895 nan 8.190 nan 0.000 0.432 737 S N 0.194 116.059 115.700 0.275 0.000 2.672 737 S HA 0.698 5.123 4.470 -0.074 0.000 0.271 737 S C -0.132 174.577 174.600 0.181 0.000 1.171 737 S CA -0.100 58.222 58.200 0.204 0.000 0.817 737 S CB 1.192 64.459 63.200 0.111 0.000 1.150 737 S HN 2.251 nan 8.310 nan 0.000 0.478 738 S N -0.575 115.156 115.700 0.052 0.000 3.749 738 S HA -0.190 4.236 4.470 -0.074 0.000 0.348 738 S C -0.290 174.273 174.600 -0.062 0.000 1.045 738 S CA 0.748 58.898 58.200 -0.083 0.000 1.051 738 S CB -2.541 60.398 63.200 -0.435 0.000 0.898 738 S HN 1.288 nan 8.310 nan 0.000 0.472 739 Y N 2.931 123.149 120.300 -0.136 0.000 2.702 739 Y HA 0.315 4.821 4.550 -0.074 0.000 0.336 739 Y C 0.448 176.200 175.900 -0.248 0.000 1.235 739 Y CA 0.749 58.619 58.100 -0.385 0.000 1.492 739 Y CB 0.487 38.772 38.460 -0.292 0.000 1.308 739 Y HN 0.535 nan 8.280 nan 0.000 0.589 740 E N 4.341 123.837 120.200 -1.173 0.000 2.366 740 E HA 0.786 5.091 4.350 -0.074 0.000 0.278 740 E C -0.661 175.196 176.600 -1.239 0.000 0.923 740 E CA -0.772 54.997 56.400 -1.051 0.000 0.761 740 E CB 2.038 31.500 29.700 -0.396 0.000 1.231 740 E HN 0.987 nan 8.360 nan 0.000 0.443 741 G N 0.076 108.306 108.800 -0.951 0.000 2.350 741 G HA2 0.086 4.002 3.960 -0.074 0.000 0.276 741 G HA3 0.086 4.002 3.960 -0.074 0.000 0.276 741 G C -0.347 174.204 174.900 -0.581 0.000 1.313 741 G CA 0.021 44.555 45.100 -0.945 0.000 0.903 741 G HN 0.415 nan 8.290 nan 0.000 0.490 742 T N 0.182 114.300 114.554 -0.726 0.000 2.959 742 T HA 0.429 4.735 4.350 -0.074 0.000 0.254 742 T C 2.117 176.708 174.700 -0.182 0.000 1.003 742 T CA 1.644 63.541 62.100 -0.337 0.000 0.950 742 T CB 0.117 68.719 68.868 -0.442 0.000 1.090 742 T HN 1.169 nan 8.240 nan 0.000 0.503 743 A N 0.821 123.504 122.820 -0.229 0.000 2.169 743 A HA 0.594 4.869 4.320 -0.074 0.000 0.212 743 A C 1.267 179.007 177.584 0.260 0.000 1.153 743 A CA 0.743 52.705 52.037 -0.126 0.000 0.756 743 A CB -0.603 18.105 19.000 -0.488 0.000 0.813 743 A HN 0.800 nan 8.150 nan 0.000 0.471 744 G N -0.522 108.453 108.800 0.293 0.000 2.719 744 G HA2 0.006 3.921 3.960 -0.074 0.000 0.686 744 G HA3 0.006 3.921 3.960 -0.074 0.000 0.686 744 G C -0.767 174.173 174.900 0.066 0.000 1.201 744 G CA -0.112 45.096 45.100 0.180 0.000 0.768 744 G HN 0.427 nan 8.290 nan 0.000 0.629 745 D N 1.118 121.254 120.400 -0.441 0.000 2.522 745 D HA 0.583 5.179 4.640 -0.074 0.000 0.218 745 D C 1.334 177.555 176.300 -0.131 0.000 1.149 745 D CA 0.668 54.373 54.000 -0.493 0.000 0.981 745 D CB 0.378 40.631 40.800 -0.912 0.000 1.041 745 D HN 0.917 nan 8.370 nan 0.000 0.518 746 A N 3.460 126.188 122.820 -0.152 0.000 2.067 746 A HA 0.019 4.295 4.320 -0.074 0.000 0.217 746 A C 2.061 179.527 177.584 -0.197 0.000 1.156 746 A CA 0.422 52.233 52.037 -0.377 0.000 0.683 746 A CB -0.210 18.157 19.000 -1.056 0.000 0.808 746 A HN 0.618 nan 8.150 nan 0.000 0.455 747 L N -0.997 120.173 121.223 -0.088 0.000 2.131 747 L HA -0.027 4.269 4.340 -0.074 0.000 0.206 747 L C 2.220 179.112 176.870 0.036 0.000 1.087 747 L CA 1.048 55.879 54.840 -0.015 0.000 0.767 747 L CB -0.391 41.509 42.059 -0.264 0.000 0.917 747 L HN 0.356 nan 8.230 nan 0.000 0.441 748 I N -1.253 119.357 120.570 0.068 0.000 2.685 748 I HA -0.054 4.071 4.170 -0.074 0.000 0.251 748 I C 2.227 178.344 176.117 0.000 0.000 1.102 748 I CA 0.395 61.725 61.300 0.050 0.000 1.442 748 I CB -0.049 38.026 38.000 0.124 0.000 1.194 748 I HN 0.078 nan 8.210 nan 0.000 0.448 749 E N 1.295 121.481 120.200 -0.023 0.000 2.371 749 E HA 0.095 4.401 4.350 -0.074 0.000 0.194 749 E C 1.302 177.868 176.600 -0.056 0.000 1.012 749 E CA 0.726 57.099 56.400 -0.045 0.000 0.860 749 E CB -0.147 29.517 29.700 -0.060 0.000 0.811 749 E HN 0.490 nan 8.360 nan 0.000 0.502 750 G N 1.404 110.167 108.800 -0.061 0.000 2.564 750 G HA2 -0.310 3.605 3.960 -0.074 0.000 0.273 750 G HA3 -0.310 3.605 3.960 -0.074 0.000 0.273 750 G C 0.031 174.890 174.900 -0.069 0.000 1.242 750 G CA 0.257 45.314 45.100 -0.072 0.000 0.951 750 G HN 0.350 nan 8.290 nan 0.000 0.564 751 S N -0.129 115.539 115.700 -0.053 0.000 2.420 751 S HA 0.480 4.906 4.470 -0.074 0.000 0.313 751 S C 1.646 176.233 174.600 -0.023 0.000 1.079 751 S CA 0.261 58.439 58.200 -0.036 0.000 1.104 751 S CB 1.027 64.212 63.200 -0.026 0.000 0.969 751 S HN 1.616 nan 8.310 nan 0.000 0.471 752 V N 4.881 124.782 119.914 -0.022 0.000 2.380 752 V HA -0.183 3.893 4.120 -0.074 0.000 0.251 752 V C 2.361 178.452 176.094 -0.006 0.000 1.063 752 V CA 2.057 64.347 62.300 -0.016 0.000 1.055 752 V CB -1.158 30.657 31.823 -0.013 0.000 0.657 752 V HN 0.844 nan 8.190 nan 0.000 0.455 753 E N 0.058 120.255 120.200 -0.004 0.000 2.077 753 E HA -0.178 4.128 4.350 -0.074 0.000 0.193 753 E C 2.314 178.920 176.600 0.010 0.000 0.989 753 E CA 1.341 57.742 56.400 0.001 0.000 0.800 753 E CB -0.119 29.579 29.700 -0.003 0.000 0.746 753 E HN 0.653 nan 8.360 nan 0.000 0.452 754 E N -0.191 120.017 120.200 0.013 0.000 2.318 754 E HA 0.081 4.387 4.350 -0.074 0.000 0.193 754 E C 0.646 177.298 176.600 0.086 0.000 0.998 754 E CA 0.570 56.991 56.400 0.035 0.000 0.859 754 E CB 0.840 30.550 29.700 0.018 0.000 0.812 754 E HN 0.228 nan 8.360 nan 0.000 0.492 755 G N 0.596 109.422 108.800 0.044 0.000 2.907 755 G HA2 -0.089 3.826 3.960 -0.074 0.000 0.686 755 G HA3 -0.089 3.826 3.960 -0.074 0.000 0.686 755 G C 0.597 175.483 174.900 -0.024 0.000 1.115 755 G CA -0.227 44.886 45.100 0.022 0.000 0.760 755 G HN 0.194 nan 8.290 nan 0.000 0.620 756 A N 0.907 123.686 122.820 -0.068 0.000 2.019 756 A HA 0.024 4.300 4.320 -0.074 0.000 0.219 756 A C 2.055 179.544 177.584 -0.157 0.000 1.164 756 A CA 2.220 54.200 52.037 -0.096 0.000 0.644 756 A CB -0.270 18.681 19.000 -0.081 0.000 0.805 756 A HN 0.837 nan 8.150 nan 0.000 0.449 757 E N -1.084 118.958 120.200 -0.263 0.000 2.085 757 E HA -0.216 4.089 4.350 -0.074 0.000 0.194 757 E C 1.445 177.772 176.600 -0.455 0.000 0.994 757 E CA 1.619 57.764 56.400 -0.424 0.000 0.801 757 E CB -0.191 29.085 29.700 -0.706 0.000 0.743 757 E HN 0.850 nan 8.360 nan 0.000 0.453 758 Y N -0.815 119.445 120.300 -0.066 0.000 2.497 758 Y HA 0.023 4.530 4.550 -0.072 0.000 0.265 758 Y C 2.190 178.010 175.900 -0.132 0.000 1.111 758 Y CA 1.180 59.229 58.100 -0.085 0.000 1.288 758 Y CB 0.332 38.738 38.460 -0.090 0.000 1.082 758 Y HN 0.061 nan 8.280 nan 0.000 0.536 759 T N -4.979 109.547 114.554 -0.047 0.000 3.043 759 T HA 0.198 4.504 4.350 -0.074 0.000 0.272 759 T C 0.634 175.142 174.700 -0.320 0.000 0.990 759 T CA -0.113 61.894 62.100 -0.155 0.000 0.897 759 T CB -0.194 68.624 68.868 -0.083 0.000 1.111 759 T HN 0.005 nan 8.240 nan 0.000 0.529 760 S N 0.654 116.209 115.700 -0.241 0.000 2.572 760 S HA 0.141 4.566 4.470 -0.074 0.000 0.279 760 S C 0.777 175.177 174.600 -0.333 0.000 1.341 760 S CA -0.360 57.711 58.200 -0.214 0.000 1.043 760 S CB 0.185 63.317 63.200 -0.113 0.000 0.887 760 S HN 0.469 nan 8.310 nan 0.000 0.516 761 H N 2.240 121.295 119.070 -0.024 0.000 2.654 761 H HA 0.162 4.673 4.556 -0.075 0.000 0.264 761 H C 0.458 175.743 175.328 -0.071 0.000 0.954 761 H CA -0.043 55.997 56.048 -0.013 0.000 1.199 761 H CB -0.098 29.657 29.762 -0.012 0.000 1.446 761 H HN 0.527 nan 8.280 nan 0.000 0.516 762 N N 1.931 120.629 118.700 -0.003 0.000 2.483 762 N HA -0.096 4.599 4.740 -0.074 0.000 0.264 762 N C 0.370 175.862 175.510 -0.029 0.000 1.197 762 N CA 0.379 53.400 53.050 -0.047 0.000 0.927 762 N CB 0.181 38.651 38.487 -0.029 0.000 1.065 762 N HN 0.132 nan 8.380 nan 0.000 0.461 763 N N 0.675 119.352 118.700 -0.039 0.000 2.909 763 N HA -0.174 4.522 4.740 -0.074 0.000 0.242 763 N C -0.896 174.643 175.510 0.047 0.000 0.975 763 N CA 0.715 53.765 53.050 0.000 0.000 0.921 763 N CB -0.912 37.578 38.487 0.006 0.000 1.112 763 N HN 0.541 nan 8.380 nan 0.000 0.581 764 M N 1.238 120.884 119.600 0.077 0.000 2.249 764 M HA 0.193 4.629 4.480 -0.074 0.000 0.351 764 M C 1.157 177.627 176.300 0.283 0.000 1.180 764 M CA 0.139 55.540 55.300 0.169 0.000 1.127 764 M CB 0.753 33.476 32.600 0.206 0.000 1.546 764 M HN 0.004 nan 8.290 nan 0.000 0.461 765 Q N 0.590 120.561 119.800 0.285 0.000 2.535 765 Q HA 0.233 4.529 4.340 -0.074 0.000 0.228 765 Q C -0.860 175.433 176.000 0.488 0.000 1.062 765 Q CA -0.057 55.979 55.803 0.387 0.000 0.967 765 Q CB 0.640 29.547 28.738 0.281 0.000 1.273 765 Q HN 0.488 nan 8.270 nan 0.000 0.554 766 F N 0.439 120.573 119.950 0.305 0.000 2.412 766 F HA 0.201 4.684 4.527 -0.072 0.000 0.348 766 F C -0.395 175.543 175.800 0.230 0.000 1.102 766 F CA 0.192 58.176 58.000 -0.028 0.000 1.196 766 F CB 0.918 39.784 39.000 -0.223 0.000 1.144 766 F HN 0.275 nan 8.300 nan 0.000 0.541 767 S N 2.404 118.071 115.700 -0.054 0.000 2.542 767 S HA 0.676 5.102 4.470 -0.074 0.000 0.293 767 S C -0.508 174.126 174.600 0.057 0.000 1.089 767 S CA -0.756 57.557 58.200 0.187 0.000 0.961 767 S CB 1.899 65.241 63.200 0.236 0.000 1.062 767 S HN 0.767 nan 8.310 nan 0.000 0.483 768 T N -0.991 113.688 114.554 0.208 0.000 2.888 768 T HA 0.564 4.870 4.350 -0.074 0.000 0.288 768 T C 0.906 175.664 174.700 0.096 0.000 1.063 768 T CA -0.922 61.253 62.100 0.126 0.000 1.010 768 T CB 0.395 69.374 68.868 0.186 0.000 1.214 768 T HN 0.461 nan 8.240 nan 0.000 0.533 769 F N 0.946 120.981 119.950 0.142 0.000 2.216 769 F HA 0.050 4.540 4.527 -0.062 0.000 0.300 769 F C 1.444 177.292 175.800 0.079 0.000 1.085 769 F CA 1.267 59.320 58.000 0.088 0.000 1.326 769 F CB -0.888 38.160 39.000 0.081 0.000 1.027 769 F HN 0.557 nan 8.300 nan 0.000 0.497 770 D N 0.285 120.395 120.400 -0.483 0.000 2.328 770 D HA 0.055 4.650 4.640 -0.074 0.000 0.221 770 D C 0.444 176.670 176.300 -0.124 0.000 1.072 770 D CA -0.031 53.838 54.000 -0.219 0.000 0.850 770 D CB -0.330 40.273 40.800 -0.329 0.000 0.922 770 D HN 0.504 nan 8.370 nan 0.000 0.516 771 R N 0.813 121.264 120.500 -0.081 0.000 3.101 771 R HA 0.090 4.386 4.340 -0.074 0.000 0.242 771 R C -1.698 174.571 176.300 -0.051 0.000 1.831 771 R CA -0.468 55.544 56.100 -0.146 0.000 1.321 771 R CB 0.211 30.276 30.300 -0.393 0.000 1.512 771 R HN -0.190 nan 8.270 nan 0.000 0.568 772 D N 2.305 122.688 120.400 -0.028 0.000 2.339 772 D HA 0.241 4.837 4.640 -0.074 0.000 0.241 772 D C -0.242 176.069 176.300 0.018 0.000 1.183 772 D CA 0.009 54.022 54.000 0.022 0.000 0.859 772 D CB 1.579 42.385 40.800 0.010 0.000 1.067 772 D HN 0.530 nan 8.370 nan 0.000 0.484 773 A N 3.904 126.766 122.820 0.069 0.000 2.643 773 A HA 0.250 4.526 4.320 -0.074 0.000 0.295 773 A C 0.106 177.766 177.584 0.125 0.000 1.065 773 A CA -0.597 51.484 52.037 0.073 0.000 0.986 773 A CB -0.140 18.900 19.000 0.067 0.000 1.212 773 A HN 0.578 nan 8.150 nan 0.000 0.516 774 D N -1.180 119.308 120.400 0.146 0.000 2.440 774 D HA 0.213 4.809 4.640 -0.074 0.000 0.269 774 D C 0.521 176.923 176.300 0.170 0.000 1.249 774 D CA -0.284 53.832 54.000 0.192 0.000 1.055 774 D CB 0.484 41.427 40.800 0.237 0.000 1.104 774 D HN -0.033 nan 8.370 nan 0.000 0.561 775 Q N -1.517 118.400 119.800 0.194 0.000 2.222 775 Q HA 0.137 4.432 4.340 -0.074 0.000 0.206 775 Q C -0.861 175.296 176.000 0.262 0.000 0.877 775 Q CA -0.259 55.654 55.803 0.183 0.000 0.958 775 Q CB -0.211 28.620 28.738 0.155 0.000 1.075 775 Q HN 0.515 nan 8.270 nan 0.000 0.483 776 W N 3.020 124.344 121.300 0.040 0.000 2.496 776 W HA 0.189 4.801 4.660 -0.081 0.000 0.327 776 W C 1.201 177.725 176.519 0.009 0.000 1.086 776 W CA -1.319 56.039 57.345 0.021 0.000 1.222 776 W CB 1.093 30.555 29.460 0.003 0.000 1.304 776 W HN 0.058 nan 8.180 nan 0.000 0.547 777 E N 1.268 121.437 120.200 -0.052 0.000 2.209 777 E HA -0.215 4.090 4.350 -0.074 0.000 0.196 777 E C -0.042 176.254 176.600 -0.507 0.000 0.993 777 E CA 1.264 57.522 56.400 -0.237 0.000 0.819 777 E CB 0.134 29.739 29.700 -0.159 0.000 0.745 777 E HN 0.448 nan 8.360 nan 0.000 0.477 778 E N 0.895 120.389 120.200 -1.176 0.000 2.561 778 E HA 0.220 4.526 4.350 -0.074 0.000 0.254 778 E C -0.461 175.726 176.600 -0.688 0.000 1.213 778 E CA -0.687 54.935 56.400 -1.296 0.000 0.995 778 E CB 0.618 28.511 29.700 -3.012 0.000 1.233 778 E HN -0.059 nan 8.360 nan 0.000 0.556 779 N N 0.494 118.922 118.700 -0.453 0.000 2.589 779 N HA 0.096 4.791 4.740 -0.074 0.000 0.232 779 N C -0.018 175.539 175.510 0.079 0.000 1.015 779 N CA -0.168 52.822 53.050 -0.100 0.000 0.931 779 N CB 0.022 38.459 38.487 -0.083 0.000 1.150 779 N HN 0.420 nan 8.380 nan 0.000 0.512 780 c N 2.273 120.979 118.600 0.176 0.000 2.388 780 c HA -0.167 4.359 4.570 -0.074 0.000 0.277 780 c C 2.636 176.484 174.090 -0.403 0.000 1.210 780 c CA 1.384 57.670 56.329 -0.071 0.000 1.743 780 c CB -1.246 40.950 42.510 -0.524 0.000 2.047 780 c HN 0.842 nan 8.230 nan 0.000 0.458 781 A N 0.182 122.737 122.820 -0.443 0.000 1.917 781 A HA -0.293 3.983 4.320 -0.074 0.000 0.219 781 A C 2.143 179.775 177.584 0.080 0.000 1.182 781 A CA 2.250 54.255 52.037 -0.053 0.000 0.633 781 A CB -0.811 18.305 19.000 0.193 0.000 0.819 781 A HN 0.782 nan 8.150 nan 0.000 0.448 782 E N -0.270 119.958 120.200 0.046 0.000 2.038 782 E HA -0.160 4.145 4.350 -0.074 0.000 0.195 782 E C 1.892 178.392 176.600 -0.167 0.000 1.000 782 E CA 1.810 58.212 56.400 0.004 0.000 0.803 782 E CB -0.167 29.508 29.700 -0.042 0.000 0.750 782 E HN 0.341 nan 8.360 nan 0.000 0.448 783 V N -0.003 119.718 119.914 -0.321 0.000 2.379 783 V HA -0.202 3.874 4.120 -0.074 0.000 0.245 783 V C 1.815 177.679 176.094 -0.382 0.000 1.044 783 V CA 1.653 63.574 62.300 -0.633 0.000 1.036 783 V CB -0.548 30.981 31.823 -0.489 0.000 0.664 783 V HN 0.344 nan 8.190 nan 0.000 0.453 784 Y N 0.399 120.648 120.300 -0.086 0.000 2.546 784 Y HA 0.343 4.855 4.550 -0.063 0.000 0.287 784 Y C 2.004 177.967 175.900 0.106 0.000 1.158 784 Y CA 0.754 58.875 58.100 0.035 0.000 1.307 784 Y CB 0.070 38.579 38.460 0.082 0.000 1.036 784 Y HN 0.352 nan 8.280 nan 0.000 0.532 785 G N -0.742 108.177 108.800 0.198 0.000 2.195 785 G HA2 -0.153 3.763 3.960 -0.074 0.000 0.246 785 G HA3 -0.153 3.763 3.960 -0.074 0.000 0.246 785 G C 0.512 175.559 174.900 0.245 0.000 0.984 785 G CA -0.045 45.167 45.100 0.186 0.000 0.633 785 G HN 0.779 nan 8.290 nan 0.000 0.525 786 G N -1.222 107.758 108.800 0.301 0.000 2.788 786 G HA2 0.772 4.688 3.960 -0.074 0.000 0.293 786 G HA3 0.772 4.688 3.960 -0.074 0.000 0.293 786 G C 0.069 175.063 174.900 0.157 0.000 1.392 786 G CA 0.112 45.393 45.100 0.302 0.000 0.810 786 G HN 1.321 nan 8.290 nan 0.000 0.508 787 G N -1.290 107.369 108.800 -0.236 0.000 2.420 787 G HA2 0.545 4.461 3.960 -0.074 0.000 0.284 787 G HA3 0.545 4.461 3.960 -0.074 0.000 0.284 787 G C -0.888 173.368 174.900 -1.073 0.000 1.177 787 G CA -0.370 44.176 45.100 -0.923 0.000 0.841 787 G HN 0.629 nan 8.290 nan 0.000 0.527 788 W N 1.703 121.863 121.300 -1.900 0.000 2.929 788 W HA 0.254 4.871 4.660 -0.072 0.000 0.363 788 W C -1.358 174.298 176.519 -1.438 0.000 1.168 788 W CA -1.137 55.203 57.345 -1.675 0.000 1.163 788 W CB 1.057 29.711 29.460 -1.344 0.000 1.455 788 W HN 0.442 nan 8.180 nan 0.000 0.568 789 W N 4.276 124.948 121.300 -1.047 0.000 1.738 789 W HA 0.207 4.824 4.660 -0.072 0.000 0.399 789 W C -0.768 175.714 176.519 -0.062 0.000 0.744 789 W CA -0.420 56.675 57.345 -0.417 0.000 1.695 789 W CB -0.970 28.261 29.460 -0.382 0.000 1.820 789 W HN 0.064 nan 8.180 nan 0.000 0.262 790 Y N 1.624 122.066 120.300 0.237 0.000 2.379 790 Y HA -0.045 4.462 4.550 -0.072 0.000 0.337 790 Y C 1.316 177.302 175.900 0.144 0.000 1.238 790 Y CA 0.821 59.058 58.100 0.228 0.000 1.405 790 Y CB 0.539 39.085 38.460 0.143 0.000 1.310 790 Y HN 0.199 nan 8.280 nan 0.000 0.569 791 N N 0.949 119.792 118.700 0.238 0.000 2.690 791 N HA 0.074 4.769 4.740 -0.074 0.000 0.187 791 N C -0.902 174.682 175.510 0.122 0.000 1.295 791 N CA 0.251 53.371 53.050 0.118 0.000 1.100 791 N CB 0.256 38.734 38.487 -0.015 0.000 1.336 791 N HN 0.604 nan 8.380 nan 0.000 0.458 792 N N 0.333 119.064 118.700 0.052 0.000 2.722 792 N HA 0.298 4.994 4.740 -0.074 0.000 0.242 792 N C -0.787 174.612 175.510 -0.186 0.000 1.398 792 N CA -0.290 52.735 53.050 -0.042 0.000 0.755 792 N CB -0.269 38.263 38.487 0.074 0.000 1.268 792 N HN 0.363 nan 8.380 nan 0.000 0.522 793 c N 0.375 118.820 118.600 -0.258 0.000 2.464 793 c HA 0.297 4.823 4.570 -0.074 0.000 0.348 793 c C 0.424 174.486 174.090 -0.047 0.000 1.367 793 c CA 0.095 56.315 56.329 -0.181 0.000 2.012 793 c CB -0.241 42.017 42.510 -0.420 0.000 2.434 793 c HN 0.703 nan 8.230 nan 0.000 0.536 794 Q N -0.977 118.739 119.800 -0.139 0.000 2.435 794 Q HA 0.659 4.955 4.340 -0.074 0.000 0.282 794 Q C -0.668 175.342 176.000 0.017 0.000 1.020 794 Q CA -0.095 55.736 55.803 0.046 0.000 0.820 794 Q CB 1.889 30.647 28.738 0.033 0.000 1.436 794 Q HN -0.006 nan 8.270 nan 0.000 0.395 795 A N 0.557 123.495 122.820 0.196 0.000 2.167 795 A HA 0.727 5.003 4.320 -0.074 0.000 0.208 795 A C 0.431 178.001 177.584 -0.023 0.000 1.198 795 A CA 0.796 52.868 52.037 0.058 0.000 0.863 795 A CB 0.493 19.484 19.000 -0.015 0.000 0.904 795 A HN 0.896 nan 8.150 nan 0.000 0.484 796 A N -0.321 122.506 122.820 0.011 0.000 2.556 796 A HA 0.703 4.979 4.320 -0.074 0.000 0.294 796 A C -1.362 175.946 177.584 -0.460 0.000 1.091 796 A CA -0.609 51.276 52.037 -0.252 0.000 0.704 796 A CB 1.190 19.843 19.000 -0.577 0.000 1.300 796 A HN 0.134 nan 8.150 nan 0.000 0.406 797 N N 1.281 119.618 118.700 -0.606 0.000 2.752 797 N HA 0.204 4.900 4.740 -0.074 0.000 0.268 797 N C -0.599 174.418 175.510 -0.823 0.000 1.190 797 N CA -0.358 51.907 53.050 -1.309 0.000 0.897 797 N CB 0.971 38.968 38.487 -0.817 0.000 1.515 797 N HN 0.484 nan 8.380 nan 0.000 0.567 798 L N 1.402 122.009 121.223 -1.026 0.000 2.591 798 L HA 0.234 4.530 4.340 -0.074 0.000 0.228 798 L C 0.723 177.418 176.870 -0.291 0.000 1.133 798 L CA 0.292 54.933 54.840 -0.331 0.000 0.880 798 L CB 0.002 42.085 42.059 0.041 0.000 1.033 798 L HN 0.296 nan 8.230 nan 0.000 0.450 799 N N 0.380 118.849 118.700 -0.385 0.000 2.214 799 N HA 0.121 4.816 4.740 -0.074 0.000 0.214 799 N C 0.844 176.294 175.510 -0.100 0.000 1.132 799 N CA 0.095 53.049 53.050 -0.159 0.000 0.856 799 N CB 0.607 39.198 38.487 0.173 0.000 1.020 799 N HN 0.167 nan 8.380 nan 0.000 0.509 800 G N 0.408 109.113 108.800 -0.159 0.000 2.631 800 G HA2 0.243 4.159 3.960 -0.074 0.000 0.271 800 G HA3 0.243 4.159 3.960 -0.074 0.000 0.271 800 G C 0.226 175.086 174.900 -0.066 0.000 1.302 800 G CA -0.442 44.630 45.100 -0.046 0.000 1.002 800 G HN 0.054 nan 8.290 nan 0.000 0.519 801 I N 0.092 120.594 120.570 -0.113 0.000 2.533 801 I HA 0.003 4.129 4.170 -0.074 0.000 0.284 801 I C -0.137 175.724 176.117 -0.427 0.000 1.109 801 I CA -0.474 60.653 61.300 -0.289 0.000 1.412 801 I CB 0.484 38.151 38.000 -0.555 0.000 1.396 801 I HN 0.370 nan 8.210 nan 0.000 0.543 802 Y N 7.902 127.989 120.300 -0.355 0.000 2.680 802 Y HA 0.066 4.570 4.550 -0.076 0.000 0.356 802 Y C -0.573 175.146 175.900 -0.301 0.000 1.122 802 Y CA 0.076 58.045 58.100 -0.218 0.000 1.509 802 Y CB -0.282 38.142 38.460 -0.060 0.000 1.245 802 Y HN 0.303 nan 8.280 nan 0.000 0.513 803 Y N 7.486 127.624 120.300 -0.269 0.000 2.367 803 Y HA 0.330 4.831 4.550 -0.082 0.000 0.342 803 Y C -1.977 173.726 175.900 -0.328 0.000 0.979 803 Y CA -3.168 54.770 58.100 -0.270 0.000 1.161 803 Y CB 0.437 38.642 38.460 -0.424 0.000 1.155 803 Y HN 0.549 nan 8.280 nan 0.000 0.503 804 P HA 0.238 nan 4.420 nan 0.000 0.275 804 P C 0.830 177.630 177.300 -0.835 0.000 1.227 804 P CA 0.573 63.519 63.100 -0.257 0.000 0.781 804 P CB 1.123 32.833 31.700 0.016 0.000 0.906 805 G N 0.938 108.493 108.800 -2.075 0.000 2.234 805 G HA2 0.012 3.928 3.960 -0.074 0.000 0.235 805 G HA3 0.012 3.928 3.960 -0.074 0.000 0.235 805 G C 0.655 174.662 174.900 -1.488 0.000 0.997 805 G CA 0.198 44.358 45.100 -1.566 0.000 0.623 805 G HN 1.020 nan 8.290 nan 0.000 0.514 806 G N -0.605 107.292 108.800 -1.506 0.000 3.110 806 G HA2 0.069 3.985 3.960 -0.074 0.000 0.238 806 G HA3 0.069 3.985 3.960 -0.074 0.000 0.238 806 G C 0.490 174.826 174.900 -0.940 0.000 1.647 806 G CA 0.540 44.880 45.100 -1.267 0.000 1.146 806 G HN 1.716 nan 8.290 nan 0.000 0.545 807 S N 1.627 116.923 115.700 -0.672 0.000 2.537 807 S HA 0.562 4.987 4.470 -0.074 0.000 0.286 807 S C -0.266 174.240 174.600 -0.157 0.000 1.299 807 S CA 0.743 58.780 58.200 -0.272 0.000 1.067 807 S CB -0.158 62.985 63.200 -0.095 0.000 0.864 807 S HN 1.186 nan 8.310 nan 0.000 0.494 808 Y N 0.522 120.681 120.300 -0.234 0.000 2.609 808 Y HA 0.733 5.237 4.550 -0.077 0.000 0.342 808 Y C -0.918 174.858 175.900 -0.207 0.000 1.058 808 Y CA -1.852 56.080 58.100 -0.280 0.000 1.055 808 Y CB 0.927 39.116 38.460 -0.452 0.000 1.292 808 Y HN 0.392 nan 8.280 nan 0.000 0.476 809 D N 3.017 123.336 120.400 -0.135 0.000 2.414 809 D HA 0.394 4.989 4.640 -0.074 0.000 0.232 809 D C -1.923 174.336 176.300 -0.068 0.000 1.070 809 D CA -2.869 51.040 54.000 -0.152 0.000 0.839 809 D CB 1.866 42.605 40.800 -0.102 0.000 1.079 809 D HN 0.359 nan 8.370 nan 0.000 0.521 810 P HA -0.150 nan 4.420 nan 0.000 0.221 810 P C 1.086 178.381 177.300 -0.008 0.000 1.145 810 P CA 0.711 63.823 63.100 0.021 0.000 0.795 810 P CB 0.400 32.104 31.700 0.007 0.000 0.775 811 R N -0.451 120.028 120.500 -0.034 0.000 2.148 811 R HA -0.031 4.264 4.340 -0.074 0.000 0.227 811 R C 1.577 177.858 176.300 -0.032 0.000 1.103 811 R CA 0.946 57.029 56.100 -0.030 0.000 0.983 811 R CB -0.475 29.804 30.300 -0.035 0.000 0.874 811 R HN 0.208 nan 8.270 nan 0.000 0.451 812 N N 0.408 119.082 118.700 -0.043 0.000 2.467 812 N HA -0.021 4.675 4.740 -0.074 0.000 0.184 812 N C -0.376 175.108 175.510 -0.044 0.000 1.106 812 N CA 0.378 53.400 53.050 -0.047 0.000 0.892 812 N CB -0.029 38.421 38.487 -0.062 0.000 0.969 812 N HN 0.264 nan 8.380 nan 0.000 0.454 813 N N -0.181 118.497 118.700 -0.037 0.000 2.525 813 N HA 0.187 4.883 4.740 -0.074 0.000 0.271 813 N C -0.465 175.040 175.510 -0.007 0.000 1.194 813 N CA 0.072 53.118 53.050 -0.006 0.000 0.964 813 N CB 0.873 39.378 38.487 0.030 0.000 1.126 813 N HN -0.115 nan 8.380 nan 0.000 0.452 814 S N 0.713 116.408 115.700 -0.007 0.000 2.547 814 S HA 0.434 4.860 4.470 -0.074 0.000 0.281 814 S C -2.163 172.362 174.600 -0.125 0.000 1.118 814 S CA -1.235 56.914 58.200 -0.086 0.000 0.947 814 S CB 1.267 64.425 63.200 -0.068 0.000 1.053 814 S HN 0.480 nan 8.310 nan 0.000 0.482 815 P HA 0.288 nan 4.420 nan 0.000 0.261 815 P C -1.129 175.770 177.300 -0.667 0.000 1.268 815 P CA 0.109 62.899 63.100 -0.516 0.000 0.833 815 P CB -0.230 31.058 31.700 -0.686 0.000 1.231 816 Y N -0.141 120.148 120.300 -0.018 0.000 2.376 816 Y HA 0.412 4.956 4.550 -0.011 0.000 0.340 816 Y C 0.564 176.447 175.900 -0.029 0.000 0.965 816 Y CA -1.150 56.931 58.100 -0.031 0.000 1.078 816 Y CB 1.405 39.829 38.460 -0.059 0.000 1.193 816 Y HN -0.240 nan 8.280 nan 0.000 0.452 817 E N 4.030 124.285 120.200 0.093 0.000 1.892 817 E HA 0.298 4.603 4.350 -0.074 0.000 0.271 817 E C -0.724 175.904 176.600 0.045 0.000 1.146 817 E CA -0.006 56.423 56.400 0.047 0.000 1.096 817 E CB 0.252 29.964 29.700 0.020 0.000 1.155 817 E HN 0.416 nan 8.360 nan 0.000 0.458 818 I N 0.817 121.419 120.570 0.052 0.000 3.195 818 I HA 0.162 4.288 4.170 -0.074 0.000 0.313 818 I C -0.773 175.408 176.117 0.108 0.000 1.237 818 I CA -0.908 60.401 61.300 0.014 0.000 0.963 818 I CB 2.555 40.482 38.000 -0.121 0.000 1.278 818 I HN 0.166 nan 8.210 nan 0.000 0.460 819 E N 2.578 122.877 120.200 0.165 0.000 1.979 819 E HA 0.091 4.397 4.350 -0.074 0.000 0.285 819 E C -0.133 176.729 176.600 0.438 0.000 1.188 819 E CA -0.033 56.579 56.400 0.353 0.000 1.214 819 E CB -0.326 29.527 29.700 0.255 0.000 1.210 819 E HN 0.349 nan 8.360 nan 0.000 0.477 820 N N 0.522 119.430 118.700 0.346 0.000 2.389 820 N HA 0.100 4.796 4.740 -0.074 0.000 0.260 820 N C 0.421 176.073 175.510 0.236 0.000 1.191 820 N CA -0.420 52.820 53.050 0.316 0.000 0.885 820 N CB 0.590 39.139 38.487 0.103 0.000 1.162 820 N HN 0.223 nan 8.380 nan 0.000 0.512 821 G N -0.385 108.548 108.800 0.222 0.000 2.508 821 G HA2 0.361 4.277 3.960 -0.074 0.000 0.278 821 G HA3 0.361 4.277 3.960 -0.074 0.000 0.278 821 G C -0.666 174.274 174.900 0.066 0.000 1.389 821 G CA -0.569 44.567 45.100 0.060 0.000 1.050 821 G HN 0.087 nan 8.290 nan 0.000 0.522 822 V N 0.458 120.393 119.914 0.034 0.000 2.356 822 V HA 0.364 4.440 4.120 -0.074 0.000 0.258 822 V C -0.003 176.178 176.094 0.146 0.000 1.065 822 V CA -0.181 62.137 62.300 0.030 0.000 0.935 822 V CB 0.340 32.165 31.823 0.004 0.000 1.061 822 V HN 0.337 nan 8.190 nan 0.000 0.484 823 V N 4.836 124.828 119.914 0.130 0.000 2.914 823 V HA 0.617 4.693 4.120 -0.074 0.000 0.314 823 V C -1.275 174.987 176.094 0.281 0.000 1.084 823 V CA -0.623 61.817 62.300 0.233 0.000 0.963 823 V CB 2.955 34.903 31.823 0.208 0.000 1.025 823 V HN 0.889 nan 8.190 nan 0.000 0.432 824 W N 4.632 126.017 121.300 0.142 0.000 2.642 824 W HA 0.327 4.942 4.660 -0.075 0.000 0.304 824 W C -0.106 176.510 176.519 0.161 0.000 1.023 824 W CA -0.365 57.069 57.345 0.149 0.000 1.290 824 W CB 1.718 31.287 29.460 0.180 0.000 1.190 824 W HN 0.409 nan 8.180 nan 0.000 0.374 825 V N 3.295 123.251 119.914 0.070 0.000 2.407 825 V HA -0.285 3.791 4.120 -0.074 0.000 0.248 825 V C 2.191 178.361 176.094 0.127 0.000 1.055 825 V CA 3.069 65.417 62.300 0.081 0.000 1.049 825 V CB -0.489 31.342 31.823 0.013 0.000 0.662 825 V HN 0.623 nan 8.190 nan 0.000 0.455 826 S N -1.163 114.630 115.700 0.156 0.000 2.561 826 S HA -0.039 4.387 4.470 -0.074 0.000 0.225 826 S C 1.591 176.386 174.600 0.324 0.000 0.977 826 S CA 0.734 59.050 58.200 0.194 0.000 0.926 826 S CB -0.302 62.988 63.200 0.149 0.000 0.769 826 S HN 0.563 nan 8.310 nan 0.000 0.533 827 F N 1.902 122.015 119.950 0.271 0.000 2.315 827 F HA 0.485 4.968 4.527 -0.074 0.000 0.284 827 F C 2.071 177.902 175.800 0.051 0.000 1.049 827 F CA 0.273 58.366 58.000 0.156 0.000 1.323 827 F CB 0.327 39.411 39.000 0.140 0.000 1.113 827 F HN 0.003 nan 8.300 nan 0.000 0.544 828 R N 0.531 120.986 120.500 -0.075 0.000 2.549 828 R HA 0.335 4.631 4.340 -0.074 0.000 0.344 828 R C 0.208 176.455 176.300 -0.089 0.000 0.979 828 R CA 0.527 56.438 56.100 -0.315 0.000 1.140 828 R CB 0.317 30.305 30.300 -0.519 0.000 1.377 828 R HN 0.480 nan 8.270 nan 0.000 0.541 829 G N -0.050 108.768 108.800 0.030 0.000 2.757 829 G HA2 -0.251 3.664 3.960 -0.074 0.000 0.638 829 G HA3 -0.251 3.664 3.960 -0.074 0.000 0.638 829 G C 0.409 175.367 174.900 0.096 0.000 1.344 829 G CA -0.258 44.867 45.100 0.041 0.000 0.855 829 G HN 0.180 nan 8.290 nan 0.000 0.537 830 A N -0.825 122.031 122.820 0.060 0.000 2.132 830 A HA 0.405 4.681 4.320 -0.074 0.000 0.213 830 A C 1.368 178.974 177.584 0.035 0.000 1.154 830 A CA 1.924 54.010 52.037 0.082 0.000 0.753 830 A CB -0.155 18.878 19.000 0.054 0.000 0.826 830 A HN 1.433 nan 8.150 nan 0.000 0.469 831 D N -2.503 117.836 120.400 -0.102 0.000 3.008 831 D HA 0.347 4.943 4.640 -0.074 0.000 0.312 831 D C -0.638 175.474 176.300 -0.313 0.000 1.361 831 D CA -0.340 53.343 54.000 -0.529 0.000 0.858 831 D CB -0.307 40.104 40.800 -0.649 0.000 1.098 831 D HN 0.246 nan 8.370 nan 0.000 0.482 832 Y N 0.515 120.805 120.300 -0.017 0.000 2.329 832 Y HA 0.476 4.983 4.550 -0.072 0.000 0.328 832 Y C -1.020 175.084 175.900 0.340 0.000 0.992 832 Y CA -1.276 56.916 58.100 0.153 0.000 1.151 832 Y CB 2.026 40.519 38.460 0.054 0.000 1.150 832 Y HN 0.028 nan 8.280 nan 0.000 0.450 833 S N 6.704 122.569 115.700 0.276 0.000 2.438 833 S HA 0.566 4.991 4.470 -0.074 0.000 0.293 833 S C -0.543 174.222 174.600 0.276 0.000 1.141 833 S CA -0.575 57.766 58.200 0.235 0.000 1.080 833 S CB 0.002 63.242 63.200 0.068 0.000 0.978 833 S HN 0.683 nan 8.310 nan 0.000 0.479 834 L N 4.918 126.333 121.223 0.321 0.000 2.464 834 L HA 0.421 4.717 4.340 -0.074 0.000 0.264 834 L C 2.006 178.911 176.870 0.058 0.000 1.199 834 L CA -0.353 54.675 54.840 0.312 0.000 0.818 834 L CB 0.360 42.584 42.059 0.276 0.000 1.102 834 L HN 0.692 nan 8.230 nan 0.000 0.473 835 R N 1.162 121.512 120.500 -0.250 0.000 2.075 835 R HA 0.233 4.528 4.340 -0.074 0.000 0.220 835 R C -0.056 176.129 176.300 -0.192 0.000 1.118 835 R CA 0.926 56.583 56.100 -0.739 0.000 0.986 835 R CB 0.361 29.847 30.300 -1.356 0.000 0.884 835 R HN 0.761 nan 8.270 nan 0.000 0.439 836 A N 0.645 123.399 122.820 -0.110 0.000 2.455 836 A HA 0.628 4.904 4.320 -0.074 0.000 0.300 836 A C -1.449 176.132 177.584 -0.005 0.000 1.040 836 A CA -0.526 51.495 52.037 -0.026 0.000 0.697 836 A CB 2.272 21.236 19.000 -0.061 0.000 1.265 836 A HN 0.045 nan 8.150 nan 0.000 0.407 837 V N 2.272 122.196 119.914 0.017 0.000 3.087 837 V HA 0.839 4.914 4.120 -0.074 0.000 0.306 837 V C -0.750 175.347 176.094 0.005 0.000 1.187 837 V CA -0.629 61.670 62.300 -0.002 0.000 0.999 837 V CB 2.547 34.389 31.823 0.033 0.000 1.049 837 V HN 1.240 nan 8.190 nan 0.000 0.431 838 R N 3.499 123.984 120.500 -0.026 0.000 2.710 838 R HA 0.811 5.107 4.340 -0.074 0.000 0.270 838 R C -1.904 174.368 176.300 -0.047 0.000 1.021 838 R CA -0.954 55.141 56.100 -0.009 0.000 0.889 838 R CB 2.167 32.460 30.300 -0.012 0.000 1.243 838 R HN 0.567 nan 8.270 nan 0.000 0.464 839 M N 2.371 121.952 119.600 -0.031 0.000 2.393 839 M HA 0.493 4.928 4.480 -0.074 0.000 0.316 839 M C -1.021 175.211 176.300 -0.113 0.000 1.087 839 M CA -0.721 54.532 55.300 -0.078 0.000 0.937 839 M CB 2.531 35.118 32.600 -0.022 0.000 1.668 839 M HN 0.631 nan 8.290 nan 0.000 0.438 840 K N 3.622 123.921 120.400 -0.169 0.000 2.469 840 K HA 0.855 5.130 4.320 -0.074 0.000 0.254 840 K C -1.398 175.232 176.600 0.051 0.000 0.939 840 K CA -0.819 55.415 56.287 -0.089 0.000 0.812 840 K CB 2.535 34.925 32.500 -0.183 0.000 1.301 840 K HN 0.848 nan 8.250 nan 0.000 0.433 841 I N -1.899 118.806 120.570 0.225 0.000 3.002 841 I HA 0.676 4.801 4.170 -0.074 0.000 0.310 841 I C -1.055 175.261 176.117 0.331 0.000 1.087 841 I CA -1.375 60.106 61.300 0.302 0.000 1.017 841 I CB 2.443 40.545 38.000 0.169 0.000 1.226 841 I HN 0.815 nan 8.210 nan 0.000 0.443 842 R N 1.944 122.540 120.500 0.160 0.000 2.604 842 R HA 0.632 4.927 4.340 -0.074 0.000 0.281 842 R C -3.222 173.029 176.300 -0.082 0.000 1.020 842 R CA -1.750 54.289 56.100 -0.102 0.000 0.899 842 R CB 1.555 31.545 30.300 -0.516 0.000 1.205 842 R HN 0.292 nan 8.270 nan 0.000 0.450 843 P HA -0.084 nan 4.420 nan 0.000 0.261 843 P C 0.768 178.003 177.300 -0.108 0.000 1.173 843 P CA 0.070 63.121 63.100 -0.081 0.000 0.760 843 P CB 0.545 32.196 31.700 -0.082 0.000 0.783 844 L N 4.029 125.193 121.223 -0.098 0.000 1.997 844 L HA -0.252 4.043 4.340 -0.074 0.000 0.216 844 L C 2.367 179.169 176.870 -0.114 0.000 1.074 844 L CA 1.810 56.572 54.840 -0.130 0.000 0.763 844 L CB -0.715 41.265 42.059 -0.132 0.000 0.890 844 L HN 0.231 nan 8.230 nan 0.000 0.434 845 V N -0.551 119.309 119.914 -0.089 0.000 2.250 845 V HA -0.290 3.785 4.120 -0.074 0.000 0.250 845 V C 1.560 177.595 176.094 -0.098 0.000 1.060 845 V CA 2.201 64.454 62.300 -0.079 0.000 1.030 845 V CB -0.320 31.465 31.823 -0.063 0.000 0.643 845 V HN 0.591 nan 8.190 nan 0.000 0.445 846 T N 2.374 116.857 114.554 -0.118 0.000 2.738 846 T HA 0.364 4.670 4.350 -0.074 0.000 0.294 846 T C -0.284 174.286 174.700 -0.216 0.000 0.914 846 T CA -0.435 61.575 62.100 -0.150 0.000 1.052 846 T CB 0.219 68.996 68.868 -0.152 0.000 0.897 846 T HN 0.553 nan 8.240 nan 0.000 0.522 847 Q N 0.000 119.681 119.800 -0.198 0.000 2.315 847 Q HA 0.000 4.296 4.340 -0.074 0.000 0.214 847 Q CA 0.000 55.660 55.803 -0.238 0.000 1.022 847 Q CB 0.000 28.641 28.738 -0.161 0.000 1.108 847 Q HN 0.000 nan 8.270 nan 0.000 0.481