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 3hrz_1_B DATA FIRST_RESID 715 DATA SEQUENCE DGFIADSDII SRSDFPKSWL WLTKDLTEEP NSQGISSKTM SFYLRDSITT DATA SEQUENCE WVVLAVSFTP TKGICVAEPY EIRVMKVFFI DLQMPYSVVK NEQVEIRAIL DATA SEQUENCE HNYVNEDIYV RVELLYNPAF CSASTKGQRY RQQFPIKALS SRAVPFVIVP DATA SEQUENCE LEQGLHDVEI KASVQEALWS DGVRKKLKVV PEGVQKSIVT IVKLDPRAKG DATA SEQUENCE VGGTQLEVIK ARKLDDRVPD TEIETKIIIQ GDP 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 715 D HA 0.000 nan 4.640 nan 0.000 0.175 715 D C 0.000 176.314 176.300 0.024 0.000 2.045 715 D CA 0.000 54.083 54.000 0.139 0.000 0.868 715 D CB 0.000 40.876 40.800 0.127 0.000 0.688 716 G N 0.746 109.505 108.800 -0.068 0.000 2.195 716 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 716 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 716 G C -0.211 174.476 174.900 -0.356 0.000 0.984 716 G CA 0.027 44.980 45.100 -0.245 0.000 0.633 716 G HN 0.446 nan 8.290 nan 0.000 0.525 717 F N 1.323 121.265 119.950 -0.015 0.000 2.440 717 F HA 0.679 5.206 4.527 -0.000 0.000 0.328 717 F C 1.105 176.889 175.800 -0.026 0.000 1.070 717 F CA -1.524 56.460 58.000 -0.026 0.000 1.011 717 F CB 0.694 39.680 39.000 -0.024 0.000 1.226 717 F HN -0.123 nan 8.300 nan 0.000 0.491 718 I N 2.157 122.836 120.570 0.182 0.000 2.775 718 I HA 0.013 4.183 4.170 -0.000 0.000 0.290 718 I C 0.718 176.895 176.117 0.101 0.000 1.203 718 I CA -0.287 61.074 61.300 0.100 0.000 1.433 718 I CB -0.559 37.495 38.000 0.090 0.000 1.354 718 I HN 0.611 nan 8.210 nan 0.000 0.579 719 A N 4.778 127.638 122.820 0.066 0.000 2.540 719 A HA -0.052 4.268 4.320 -0.000 0.000 0.239 719 A C 1.321 178.935 177.584 0.051 0.000 1.061 719 A CA 0.053 52.122 52.037 0.053 0.000 0.758 719 A CB -0.194 18.828 19.000 0.038 0.000 0.991 719 A HN 0.848 nan 8.150 nan 0.000 0.502 720 D N 1.888 122.313 120.400 0.042 0.000 2.133 720 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 720 D C 2.104 178.429 176.300 0.041 0.000 0.997 720 D CA 2.441 56.465 54.000 0.039 0.000 0.840 720 D CB 0.056 40.873 40.800 0.028 0.000 0.947 720 D HN 0.639 nan 8.370 nan 0.000 0.452 721 S N -0.814 114.907 115.700 0.035 0.000 2.442 721 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 721 S C 1.339 175.959 174.600 0.034 0.000 1.007 721 S CA 0.994 59.213 58.200 0.031 0.000 0.965 721 S CB -0.146 63.069 63.200 0.024 0.000 0.773 721 S HN 0.203 nan 8.310 nan 0.000 0.504 722 D N 1.195 121.618 120.400 0.039 0.000 2.349 722 D HA 0.243 4.883 4.640 -0.000 0.000 0.224 722 D C 0.056 176.391 176.300 0.058 0.000 1.029 722 D CA 0.279 54.304 54.000 0.042 0.000 0.879 722 D CB -0.004 40.819 40.800 0.038 0.000 0.906 722 D HN 0.504 nan 8.370 nan 0.000 0.528 723 I N 2.346 122.955 120.570 0.065 0.000 2.307 723 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 723 I C -0.228 175.932 176.117 0.072 0.000 1.054 723 I CA -0.556 60.795 61.300 0.084 0.000 1.218 723 I CB 1.171 39.231 38.000 0.099 0.000 1.398 723 I HN -0.325 nan 8.210 nan 0.000 0.475 724 I N 5.034 125.647 120.570 0.071 0.000 2.301 724 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 724 I C 0.724 176.879 176.117 0.064 0.000 1.046 724 I CA 0.059 61.391 61.300 0.054 0.000 1.282 724 I CB 0.599 38.623 38.000 0.041 0.000 1.409 724 I HN 0.438 nan 8.210 nan 0.000 0.484 725 S N 7.001 122.735 115.700 0.058 0.000 2.564 725 S HA 0.296 4.766 4.470 -0.000 0.000 0.278 725 S C 0.571 175.200 174.600 0.049 0.000 1.333 725 S CA -0.530 57.715 58.200 0.074 0.000 1.048 725 S CB 0.605 63.848 63.200 0.072 0.000 0.900 725 S HN 0.423 nan 8.310 nan 0.000 0.505 726 R N 1.453 122.009 120.500 0.092 0.000 2.438 726 R HA 0.244 4.584 4.340 -0.000 0.000 0.287 726 R C 0.893 177.137 176.300 -0.093 0.000 1.077 726 R CA 0.011 56.127 56.100 0.027 0.000 1.034 726 R CB 0.625 31.046 30.300 0.202 0.000 0.993 726 R HN 0.828 nan 8.270 nan 0.000 0.459 727 S N -0.583 114.810 115.700 -0.512 0.000 2.560 727 S HA -0.008 4.462 4.470 -0.000 0.000 0.281 727 S C -0.001 174.033 174.600 -0.943 0.000 1.075 727 S CA -0.440 57.407 58.200 -0.588 0.000 1.295 727 S CB 0.399 63.480 63.200 -0.198 0.000 1.156 727 S HN 0.494 nan 8.310 nan 0.000 0.627 728 D N 1.485 121.352 120.400 -0.889 0.000 2.441 728 D HA 0.409 5.049 4.640 -0.000 0.000 0.221 728 D C -1.522 174.445 176.300 -0.554 0.000 1.156 728 D CA -0.397 53.265 54.000 -0.564 0.000 0.896 728 D CB -0.075 40.510 40.800 -0.359 0.000 1.028 728 D HN 0.253 nan 8.370 nan 0.000 0.509 729 F N 4.271 124.238 119.950 0.027 0.000 2.542 729 F HA 0.297 4.823 4.527 -0.000 0.000 0.323 729 F C -1.717 174.159 175.800 0.126 0.000 1.411 729 F CA -1.881 56.175 58.000 0.093 0.000 1.124 729 F CB 0.553 39.592 39.000 0.066 0.000 1.331 729 F HN 0.100 nan 8.300 nan 0.000 0.560 730 P HA 0.246 nan 4.420 nan 0.000 0.277 730 P C 0.288 177.837 177.300 0.416 0.000 1.240 730 P CA -0.379 62.865 63.100 0.240 0.000 0.798 730 P CB 1.843 33.609 31.700 0.111 0.000 0.979 731 K N 0.281 120.874 120.400 0.321 0.000 2.167 731 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 731 K C 0.883 177.719 176.600 0.393 0.000 1.052 731 K CA 0.847 57.326 56.287 0.320 0.000 0.956 731 K CB 0.037 32.651 32.500 0.189 0.000 0.735 731 K HN 0.669 nan 8.250 nan 0.000 0.451 732 S N -0.430 115.484 115.700 0.357 0.000 2.556 732 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 732 S C -1.369 173.457 174.600 0.376 0.000 1.135 732 S CA -1.162 57.232 58.200 0.324 0.000 0.858 732 S CB 1.614 64.902 63.200 0.146 0.000 1.114 732 S HN 0.371 nan 8.310 nan 0.000 0.468 733 W N 0.303 121.606 121.300 0.004 0.000 2.803 733 W HA 0.648 5.308 4.660 -0.000 0.000 0.424 733 W C -0.803 175.701 176.519 -0.024 0.000 1.092 733 W CA -1.167 56.156 57.345 -0.036 0.000 1.184 733 W CB -0.263 29.117 29.460 -0.132 0.000 1.470 733 W HN 1.225 nan 8.180 nan 0.000 0.598 734 L N 1.491 122.734 121.223 0.032 0.000 3.634 734 L HA -0.220 4.120 4.340 -0.000 0.000 0.423 734 L C 0.019 176.828 176.870 -0.101 0.000 1.253 734 L CA 0.442 55.139 54.840 -0.238 0.000 0.885 734 L CB -1.070 40.465 42.059 -0.873 0.000 1.789 734 L HN 0.574 nan 8.230 nan 0.000 0.904 735 W N 2.637 123.859 121.300 -0.130 0.000 1.864 735 W HA 0.516 5.176 4.660 -0.001 0.000 0.425 735 W C -0.765 175.708 176.519 -0.077 0.000 0.791 735 W CA -0.504 56.782 57.345 -0.098 0.000 1.650 735 W CB -0.031 29.401 29.460 -0.047 0.000 1.791 735 W HN 0.173 nan 8.180 nan 0.000 0.266 736 L N 2.663 123.740 121.223 -0.244 0.000 2.303 736 L HA 0.596 4.936 4.340 -0.000 0.000 0.256 736 L C 0.081 176.783 176.870 -0.280 0.000 1.034 736 L CA -0.845 53.871 54.840 -0.208 0.000 0.832 736 L CB 2.512 44.495 42.059 -0.127 0.000 1.403 736 L HN -0.229 nan 8.230 nan 0.000 0.419 737 T N 0.804 115.240 114.554 -0.196 0.000 2.848 737 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 737 T C -0.833 173.800 174.700 -0.111 0.000 0.995 737 T CA -0.810 61.183 62.100 -0.178 0.000 0.970 737 T CB 1.616 70.381 68.868 -0.172 0.000 0.976 737 T HN 0.235 nan 8.240 nan 0.000 0.441 738 K N 2.226 122.566 120.400 -0.100 0.000 2.267 738 K HA 0.579 4.899 4.320 -0.000 0.000 0.246 738 K C -1.175 175.393 176.600 -0.052 0.000 0.954 738 K CA -0.914 55.333 56.287 -0.067 0.000 0.824 738 K CB 1.977 34.438 32.500 -0.065 0.000 1.167 738 K HN 0.480 nan 8.250 nan 0.000 0.431 739 D N 1.833 122.211 120.400 -0.037 0.000 2.308 739 D HA 0.265 4.905 4.640 -0.000 0.000 0.242 739 D C -0.086 176.196 176.300 -0.029 0.000 1.059 739 D CA -0.449 53.534 54.000 -0.029 0.000 0.830 739 D CB 1.270 42.057 40.800 -0.021 0.000 1.161 739 D HN 0.212 nan 8.370 nan 0.000 0.494 740 L N 2.426 123.630 121.223 -0.032 0.000 2.451 740 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 740 L C 1.675 178.529 176.870 -0.027 0.000 1.258 740 L CA 0.114 54.935 54.840 -0.032 0.000 1.132 740 L CB -0.056 41.980 42.059 -0.038 0.000 1.361 740 L HN 0.393 nan 8.230 nan 0.000 0.438 741 T N 0.675 115.216 114.554 -0.022 0.000 3.065 741 T HA 0.048 4.398 4.350 -0.000 0.000 0.252 741 T C 0.832 175.522 174.700 -0.018 0.000 1.099 741 T CA 0.237 62.326 62.100 -0.019 0.000 1.063 741 T CB 0.095 68.955 68.868 -0.014 0.000 0.948 741 T HN 0.533 nan 8.240 nan 0.000 0.506 742 E N 1.523 121.711 120.200 -0.019 0.000 2.345 742 E HA 0.324 4.674 4.350 -0.000 0.000 0.259 742 E C -0.362 176.227 176.600 -0.019 0.000 1.117 742 E CA -0.535 55.855 56.400 -0.017 0.000 0.913 742 E CB 0.590 30.280 29.700 -0.017 0.000 1.057 742 E HN 0.085 nan 8.360 nan 0.000 0.432 743 E N 2.213 122.403 120.200 -0.016 0.000 2.366 743 E HA 0.082 4.432 4.350 -0.000 0.000 0.266 743 E C -2.315 174.274 176.600 -0.018 0.000 1.015 743 E CA -1.596 54.794 56.400 -0.016 0.000 0.906 743 E CB 0.259 29.951 29.700 -0.014 0.000 0.979 743 E HN 0.090 nan 8.360 nan 0.000 0.443 744 P HA -0.009 nan 4.420 nan 0.000 0.266 744 P C -0.669 176.620 177.300 -0.018 0.000 1.195 744 P CA -0.166 62.922 63.100 -0.021 0.000 0.768 744 P CB 0.376 32.062 31.700 -0.023 0.000 0.838 745 N N -0.045 118.644 118.700 -0.019 0.000 2.322 745 N HA 0.038 4.777 4.740 -0.000 0.000 0.270 745 N C 0.849 176.350 175.510 -0.015 0.000 1.286 745 N CA -0.211 52.830 53.050 -0.016 0.000 0.948 745 N CB -0.715 37.762 38.487 -0.016 0.000 1.164 745 N HN 0.117 nan 8.380 nan 0.000 0.551 746 S N -1.299 114.393 115.700 -0.013 0.000 2.462 746 S HA -0.136 4.334 4.470 -0.000 0.000 0.243 746 S C 0.768 175.360 174.600 -0.013 0.000 1.003 746 S CA 1.059 59.252 58.200 -0.012 0.000 0.970 746 S CB -0.397 62.797 63.200 -0.010 0.000 0.762 746 S HN 0.600 nan 8.310 nan 0.000 0.510 747 Q N -0.651 119.140 119.800 -0.015 0.000 2.172 747 Q HA 0.339 4.679 4.340 -0.000 0.000 0.217 747 Q C 1.038 177.027 176.000 -0.019 0.000 0.832 747 Q CA 0.271 56.065 55.803 -0.015 0.000 1.010 747 Q CB 0.896 29.625 28.738 -0.014 0.000 1.133 747 Q HN 0.492 nan 8.270 nan 0.000 0.489 748 G N 1.459 110.247 108.800 -0.020 0.000 2.159 748 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.256 748 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.256 748 G C 0.104 174.988 174.900 -0.027 0.000 0.977 748 G CA -0.216 44.870 45.100 -0.024 0.000 0.652 748 G HN 0.319 nan 8.290 nan 0.000 0.531 749 I N 2.103 122.658 120.570 -0.025 0.000 2.321 749 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 749 I C 0.791 176.891 176.117 -0.027 0.000 0.998 749 I CA -0.658 60.626 61.300 -0.027 0.000 1.227 749 I CB 1.245 39.230 38.000 -0.025 0.000 1.368 749 I HN 0.360 nan 8.210 nan 0.000 0.466 750 S N 4.242 119.924 115.700 -0.030 0.000 2.489 750 S HA 0.593 5.063 4.470 -0.000 0.000 0.291 750 S C -0.190 174.392 174.600 -0.030 0.000 1.151 750 S CA -0.574 57.608 58.200 -0.029 0.000 1.082 750 S CB 2.118 65.300 63.200 -0.029 0.000 1.019 750 S HN 0.574 nan 8.310 nan 0.000 0.492 751 S N 1.058 116.741 115.700 -0.028 0.000 2.681 751 S HA 0.738 5.208 4.470 -0.000 0.000 0.299 751 S C -0.954 173.630 174.600 -0.028 0.000 1.113 751 S CA -0.773 57.409 58.200 -0.030 0.000 1.013 751 S CB 0.979 64.162 63.200 -0.028 0.000 1.076 751 S HN 0.851 nan 8.310 nan 0.000 0.534 752 K N 1.602 121.984 120.400 -0.029 0.000 2.656 752 K HA 0.369 4.689 4.320 -0.000 0.000 0.253 752 K C -1.320 175.267 176.600 -0.022 0.000 1.002 752 K CA -0.182 56.091 56.287 -0.024 0.000 0.880 752 K CB 1.337 33.821 32.500 -0.026 0.000 1.232 752 K HN 0.538 nan 8.250 nan 0.000 0.456 753 T N 4.733 119.278 114.554 -0.015 0.000 2.817 753 T HA 0.405 4.755 4.350 -0.000 0.000 0.293 753 T C -0.560 174.145 174.700 0.008 0.000 0.964 753 T CA -0.279 61.813 62.100 -0.012 0.000 1.085 753 T CB 0.409 69.268 68.868 -0.016 0.000 0.921 753 T HN 0.640 nan 8.240 nan 0.000 0.502 754 M N 2.972 122.588 119.600 0.026 0.000 2.204 754 M HA 0.461 4.941 4.480 -0.000 0.000 0.293 754 M C -1.079 175.296 176.300 0.125 0.000 0.994 754 M CA -0.424 54.926 55.300 0.083 0.000 0.925 754 M CB 1.259 33.920 32.600 0.101 0.000 1.577 754 M HN 0.450 nan 8.290 nan 0.000 0.439 755 S N 5.257 121.028 115.700 0.119 0.000 2.489 755 S HA 0.868 5.338 4.470 -0.000 0.000 0.291 755 S C -1.000 173.745 174.600 0.241 0.000 1.151 755 S CA -0.519 57.715 58.200 0.056 0.000 1.082 755 S CB 0.868 64.078 63.200 0.018 0.000 1.019 755 S HN 0.615 nan 8.310 nan 0.000 0.492 756 F N -0.428 119.538 119.950 0.027 0.000 2.779 756 F HA 0.685 5.213 4.527 0.000 0.000 0.316 756 F C -1.857 173.989 175.800 0.077 0.000 1.164 756 F CA -1.581 56.500 58.000 0.135 0.000 0.924 756 F CB 0.808 39.902 39.000 0.157 0.000 1.348 756 F HN 0.393 nan 8.300 nan 0.000 0.467 757 Y N 1.690 122.144 120.300 0.256 0.000 2.446 757 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 757 Y C 0.063 176.083 175.900 0.201 0.000 1.055 757 Y CA -1.040 57.123 58.100 0.105 0.000 1.101 757 Y CB 1.786 40.271 38.460 0.042 0.000 1.221 757 Y HN 0.445 nan 8.280 nan 0.000 0.460 758 L N 3.997 125.342 121.223 0.203 0.000 2.452 758 L HA 0.246 4.586 4.340 -0.000 0.000 0.267 758 L C 0.655 177.410 176.870 -0.191 0.000 1.188 758 L CA -0.650 54.246 54.840 0.095 0.000 0.821 758 L CB 0.232 42.411 42.059 0.201 0.000 1.102 758 L HN 0.620 nan 8.230 nan 0.000 0.470 759 R N 1.067 121.188 120.500 -0.631 0.000 2.896 759 R HA 0.060 4.400 4.340 -0.000 0.000 0.258 759 R C 0.321 176.592 176.300 -0.049 0.000 1.240 759 R CA -0.411 55.397 56.100 -0.487 0.000 1.109 759 R CB 0.076 29.858 30.300 -0.862 0.000 1.081 759 R HN 0.544 nan 8.270 nan 0.000 0.562 760 D N -0.050 120.329 120.400 -0.036 0.000 2.367 760 D HA 0.059 4.699 4.640 -0.000 0.000 0.207 760 D C -0.082 176.391 176.300 0.288 0.000 1.034 760 D CA 0.425 54.434 54.000 0.016 0.000 0.861 760 D CB 0.168 40.786 40.800 -0.303 0.000 0.943 760 D HN 0.231 nan 8.370 nan 0.000 0.515 761 S N 0.595 116.583 115.700 0.479 0.000 2.568 761 S HA 0.135 4.605 4.470 -0.000 0.000 0.282 761 S C 0.730 175.370 174.600 0.067 0.000 1.338 761 S CA -0.130 58.296 58.200 0.376 0.000 1.045 761 S CB 1.069 64.374 63.200 0.174 0.000 0.873 761 S HN 0.102 nan 8.310 nan 0.000 0.516 762 I N 2.644 123.151 120.570 -0.105 0.000 2.287 762 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 762 I C 0.543 176.464 176.117 -0.326 0.000 1.069 762 I CA 0.137 61.267 61.300 -0.285 0.000 1.237 762 I CB 0.644 38.306 38.000 -0.562 0.000 1.418 762 I HN 0.635 nan 8.210 nan 0.000 0.481 763 T N 3.034 117.370 114.554 -0.363 0.000 2.658 763 T HA 0.307 4.657 4.350 -0.000 0.000 0.306 763 T C -1.067 173.382 174.700 -0.417 0.000 1.544 763 T CA -0.315 61.534 62.100 -0.418 0.000 0.991 763 T CB 1.775 70.285 68.868 -0.596 0.000 1.774 763 T HN 0.325 nan 8.240 nan 0.000 0.479 764 T N 1.880 116.206 114.554 -0.380 0.000 2.779 764 T HA 0.586 4.936 4.350 -0.000 0.000 0.280 764 T C -1.058 173.487 174.700 -0.258 0.000 0.987 764 T CA -0.248 61.699 62.100 -0.255 0.000 0.966 764 T CB 0.394 69.179 68.868 -0.139 0.000 0.933 764 T HN 0.420 nan 8.240 nan 0.000 0.442 765 W N 1.754 123.101 121.300 0.078 0.000 2.375 765 W HA 0.601 5.260 4.660 -0.000 0.000 0.336 765 W C -0.537 176.004 176.519 0.037 0.000 1.160 765 W CA -0.898 56.517 57.345 0.118 0.000 1.266 765 W CB 0.927 30.529 29.460 0.237 0.000 1.195 765 W HN 0.258 nan 8.180 nan 0.000 0.599 766 V N 3.432 123.523 119.914 0.295 0.000 2.350 766 V HA 0.241 4.361 4.120 -0.000 0.000 0.285 766 V C -0.342 175.818 176.094 0.111 0.000 1.014 766 V CA -1.068 61.321 62.300 0.149 0.000 0.831 766 V CB 0.986 32.869 31.823 0.100 0.000 1.000 766 V HN 0.304 nan 8.190 nan 0.000 0.433 767 V N 7.072 127.050 119.914 0.107 0.000 2.408 767 V HA 0.386 4.506 4.120 -0.000 0.000 0.267 767 V C -0.041 176.072 176.094 0.033 0.000 1.047 767 V CA -0.179 62.135 62.300 0.024 0.000 0.937 767 V CB 1.105 32.978 31.823 0.083 0.000 0.999 767 V HN 0.638 nan 8.190 nan 0.000 0.472 768 L N 5.031 126.241 121.223 -0.022 0.000 2.313 768 L HA 0.844 5.184 4.340 -0.000 0.000 0.283 768 L C 0.202 177.039 176.870 -0.054 0.000 1.013 768 L CA -0.376 54.458 54.840 -0.009 0.000 0.816 768 L CB 1.655 43.722 42.059 0.012 0.000 1.236 768 L HN 0.672 nan 8.230 nan 0.000 0.419 769 A N 3.547 126.341 122.820 -0.043 0.000 2.342 769 A HA 0.875 5.195 4.320 -0.000 0.000 0.323 769 A C -0.825 176.728 177.584 -0.050 0.000 1.125 769 A CA -0.544 51.452 52.037 -0.070 0.000 0.785 769 A CB 1.635 20.595 19.000 -0.067 0.000 1.221 769 A HN 0.410 nan 8.150 nan 0.000 0.463 770 V N 2.259 122.132 119.914 -0.068 0.000 2.577 770 V HA 0.643 4.763 4.120 -0.000 0.000 0.303 770 V C 0.185 176.261 176.094 -0.030 0.000 1.042 770 V CA -0.289 61.988 62.300 -0.038 0.000 0.872 770 V CB 1.548 33.349 31.823 -0.037 0.000 0.998 770 V HN 1.140 nan 8.190 nan 0.000 0.423 771 S N 4.368 120.069 115.700 0.001 0.000 2.607 771 S HA 0.897 5.367 4.470 -0.000 0.000 0.303 771 S C -1.143 173.520 174.600 0.106 0.000 1.086 771 S CA -0.611 57.602 58.200 0.021 0.000 0.995 771 S CB 2.351 65.541 63.200 -0.016 0.000 1.084 771 S HN 0.764 nan 8.310 nan 0.000 0.507 772 F N 1.353 121.274 119.950 -0.049 0.000 2.561 772 F HA 0.660 5.188 4.527 0.001 0.000 0.313 772 F C -0.940 174.840 175.800 -0.034 0.000 1.126 772 F CA -0.130 57.847 58.000 -0.038 0.000 0.918 772 F CB 2.019 40.997 39.000 -0.037 0.000 1.199 772 F HN 0.929 nan 8.300 nan 0.000 0.444 773 T N 3.725 117.646 114.554 -1.054 0.000 2.916 773 T HA 0.383 4.733 4.350 -0.000 0.000 0.298 773 T C -2.509 171.492 174.700 -1.166 0.000 1.031 773 T CA -1.990 59.571 62.100 -0.898 0.000 0.993 773 T CB 1.873 70.505 68.868 -0.393 0.000 1.045 773 T HN 0.270 nan 8.240 nan 0.000 0.454 774 P HA -0.199 nan 4.420 nan 0.000 0.218 774 P C 1.574 178.751 177.300 -0.205 0.000 1.152 774 P CA 1.717 64.624 63.100 -0.321 0.000 0.857 774 P CB -0.113 31.529 31.700 -0.098 0.000 0.787 775 T N -5.434 108.996 114.554 -0.207 0.000 3.044 775 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 775 T C 1.215 175.843 174.700 -0.121 0.000 1.081 775 T CA 0.261 62.290 62.100 -0.119 0.000 1.040 775 T CB -0.083 68.733 68.868 -0.088 0.000 0.962 775 T HN -0.003 nan 8.240 nan 0.000 0.506 776 K N 1.359 121.644 120.400 -0.192 0.000 2.373 776 K HA 0.395 4.715 4.320 -0.000 0.000 0.202 776 K C 1.564 178.096 176.600 -0.112 0.000 1.025 776 K CA 0.388 56.591 56.287 -0.140 0.000 1.115 776 K CB 0.337 32.750 32.500 -0.145 0.000 0.858 776 K HN 0.484 nan 8.250 nan 0.000 0.525 777 G N 2.377 111.105 108.800 -0.119 0.000 2.594 777 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.297 777 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.297 777 G C -0.031 174.951 174.900 0.137 0.000 1.273 777 G CA -0.023 45.124 45.100 0.079 0.000 0.974 777 G HN 0.243 nan 8.290 nan 0.000 0.552 778 I N 0.216 120.887 120.570 0.168 0.000 2.353 778 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 778 I C 0.258 176.413 176.117 0.064 0.000 0.992 778 I CA -0.530 60.861 61.300 0.153 0.000 1.268 778 I CB 1.652 39.728 38.000 0.127 0.000 1.387 778 I HN 0.611 nan 8.210 nan 0.000 0.478 779 C N 7.140 126.467 119.300 0.044 0.000 2.322 779 C HA 0.585 5.045 4.460 -0.000 0.000 0.324 779 C C -0.138 174.860 174.990 0.013 0.000 1.249 779 C CA -0.388 58.640 59.018 0.017 0.000 1.453 779 C CB 0.520 28.257 27.740 -0.004 0.000 2.145 779 C HN 0.550 nan 8.230 nan 0.000 0.466 780 V N 6.640 126.562 119.914 0.014 0.000 2.406 780 V HA 0.566 4.686 4.120 -0.000 0.000 0.272 780 V C 0.948 177.047 176.094 0.008 0.000 1.043 780 V CA -0.116 62.190 62.300 0.010 0.000 0.915 780 V CB 0.906 32.739 31.823 0.016 0.000 0.988 780 V HN 1.069 nan 8.190 nan 0.000 0.466 781 A N 4.674 127.497 122.820 0.005 0.000 2.332 781 A HA 0.518 4.838 4.320 -0.000 0.000 0.258 781 A C 0.367 177.965 177.584 0.023 0.000 1.087 781 A CA -0.528 51.514 52.037 0.009 0.000 0.802 781 A CB 0.243 19.244 19.000 0.002 0.000 1.042 781 A HN 0.749 nan 8.150 nan 0.000 0.489 782 E N 1.017 121.235 120.200 0.031 0.000 2.384 782 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 782 E C -2.138 174.501 176.600 0.066 0.000 1.012 782 E CA -1.298 55.128 56.400 0.044 0.000 0.901 782 E CB -0.280 29.448 29.700 0.046 0.000 0.967 782 E HN 0.325 nan 8.360 nan 0.000 0.435 783 P HA -0.031 nan 4.420 nan 0.000 0.266 783 P C -0.829 176.549 177.300 0.130 0.000 1.195 783 P CA 0.255 63.403 63.100 0.080 0.000 0.768 783 P CB 0.117 31.848 31.700 0.052 0.000 0.838 784 Y N 1.911 122.227 120.300 0.028 0.000 2.331 784 Y HA 0.288 4.838 4.550 -0.000 0.000 0.338 784 Y C 0.030 175.972 175.900 0.070 0.000 0.976 784 Y CA -0.624 57.501 58.100 0.042 0.000 1.137 784 Y CB 1.143 39.627 38.460 0.040 0.000 1.172 784 Y HN 0.347 nan 8.280 nan 0.000 0.478 785 E N 6.708 126.592 120.200 -0.527 0.000 2.216 785 E HA 0.411 4.761 4.350 -0.000 0.000 0.279 785 E C -1.041 175.262 176.600 -0.494 0.000 0.997 785 E CA -0.596 55.597 56.400 -0.345 0.000 0.817 785 E CB 1.785 31.367 29.700 -0.197 0.000 1.096 785 E HN 0.620 nan 8.360 nan 0.000 0.393 786 I N 2.967 123.467 120.570 -0.116 0.000 2.389 786 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 786 I C -0.026 176.129 176.117 0.064 0.000 0.999 786 I CA -0.576 60.743 61.300 0.030 0.000 1.129 786 I CB 1.434 39.628 38.000 0.323 0.000 1.288 786 I HN 0.247 nan 8.210 nan 0.000 0.444 787 R N 6.128 126.629 120.500 0.001 0.000 2.294 787 R HA 0.697 5.037 4.340 -0.000 0.000 0.319 787 R C -1.501 174.792 176.300 -0.013 0.000 0.984 787 R CA -0.434 55.643 56.100 -0.037 0.000 0.861 787 R CB 1.357 31.615 30.300 -0.069 0.000 1.104 787 R HN 0.454 nan 8.270 nan 0.000 0.451 788 V N 5.550 125.430 119.914 -0.056 0.000 2.628 788 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 788 V C -0.403 175.600 176.094 -0.150 0.000 1.045 788 V CA -0.841 61.432 62.300 -0.045 0.000 0.905 788 V CB 1.617 33.450 31.823 0.017 0.000 0.997 788 V HN 0.899 nan 8.190 nan 0.000 0.436 789 M N 4.319 123.834 119.600 -0.141 0.000 2.490 789 M HA 0.580 5.060 4.480 -0.000 0.000 0.286 789 M C -1.823 174.391 176.300 -0.143 0.000 1.185 789 M CA -0.262 54.908 55.300 -0.216 0.000 0.912 789 M CB 2.300 34.802 32.600 -0.163 0.000 1.744 789 M HN 0.583 nan 8.290 nan 0.000 0.494 790 K N 1.432 121.733 120.400 -0.165 0.000 2.385 790 K HA 0.634 4.954 4.320 -0.000 0.000 0.248 790 K C 0.503 177.256 176.600 0.254 0.000 0.955 790 K CA -0.669 55.664 56.287 0.077 0.000 0.816 790 K CB 2.226 34.815 32.500 0.147 0.000 1.250 790 K HN 0.584 nan 8.250 nan 0.000 0.434 791 V N -0.938 119.099 119.914 0.205 0.000 3.041 791 V HA 0.168 4.288 4.120 -0.000 0.000 0.260 791 V C 0.170 176.412 176.094 0.247 0.000 1.105 791 V CA 0.875 63.265 62.300 0.151 0.000 1.125 791 V CB -0.522 31.235 31.823 -0.111 0.000 0.730 791 V HN 0.596 nan 8.190 nan 0.000 0.479 792 F N 2.165 122.213 119.950 0.162 0.000 2.607 792 F HA 0.704 5.231 4.527 0.000 0.000 0.322 792 F C -1.114 174.893 175.800 0.346 0.000 1.176 792 F CA -1.924 56.154 58.000 0.130 0.000 0.977 792 F CB 1.692 40.691 39.000 -0.001 0.000 1.242 792 F HN 0.191 nan 8.300 nan 0.000 0.465 793 F N 4.451 124.100 119.950 -0.501 0.000 2.773 793 F HA 0.721 5.248 4.527 0.000 0.000 0.314 793 F C -2.119 173.508 175.800 -0.288 0.000 1.160 793 F CA -1.596 56.205 58.000 -0.332 0.000 0.920 793 F CB 0.978 39.956 39.000 -0.037 0.000 1.323 793 F HN 0.259 nan 8.300 nan 0.000 0.457 794 I N 1.657 122.262 120.570 0.058 0.000 2.392 794 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 794 I C -1.178 175.073 176.117 0.223 0.000 0.985 794 I CA -0.379 60.937 61.300 0.028 0.000 1.221 794 I CB 1.510 39.541 38.000 0.053 0.000 1.366 794 I HN 0.593 nan 8.210 nan 0.000 0.467 795 D N 6.699 127.188 120.400 0.148 0.000 2.408 795 D HA 0.434 5.074 4.640 -0.000 0.000 0.243 795 D C -1.426 174.913 176.300 0.066 0.000 1.075 795 D CA -0.448 53.663 54.000 0.186 0.000 0.832 795 D CB 1.647 42.638 40.800 0.318 0.000 1.162 795 D HN 0.248 nan 8.370 nan 0.000 0.515 796 L N 4.021 125.252 121.223 0.013 0.000 2.401 796 L HA 0.404 4.744 4.340 -0.000 0.000 0.263 796 L C -1.230 175.621 176.870 -0.031 0.000 1.004 796 L CA -0.459 54.380 54.840 -0.002 0.000 0.881 796 L CB 1.256 43.314 42.059 -0.001 0.000 1.219 796 L HN 0.324 nan 8.230 nan 0.000 0.441 797 Q N 5.360 125.154 119.800 -0.010 0.000 2.295 797 Q HA 0.415 4.755 4.340 -0.000 0.000 0.259 797 Q C -0.636 175.359 176.000 -0.007 0.000 0.976 797 Q CA 0.073 55.868 55.803 -0.013 0.000 0.923 797 Q CB 1.661 30.399 28.738 -0.001 0.000 1.185 797 Q HN 0.587 nan 8.270 nan 0.000 0.410 798 M N 3.839 123.433 119.600 -0.010 0.000 2.472 798 M HA 0.447 4.927 4.480 -0.000 0.000 0.331 798 M C -1.858 174.449 176.300 0.012 0.000 1.170 798 M CA -1.931 53.366 55.300 -0.006 0.000 1.009 798 M CB 0.914 33.506 32.600 -0.014 0.000 1.672 798 M HN 0.317 nan 8.290 nan 0.000 0.453 799 P HA 0.041 nan 4.420 nan 0.000 0.272 799 P C 0.183 177.523 177.300 0.067 0.000 1.230 799 P CA -0.141 62.987 63.100 0.048 0.000 0.788 799 P CB 0.854 32.575 31.700 0.035 0.000 0.949 800 Y N 1.362 121.666 120.300 0.006 0.000 2.181 800 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 800 Y C 1.023 176.932 175.900 0.016 0.000 1.146 800 Y CA 1.889 59.995 58.100 0.011 0.000 1.164 800 Y CB 0.107 38.573 38.460 0.009 0.000 0.982 800 Y HN 0.555 nan 8.280 nan 0.000 0.515 801 S N -0.749 114.988 115.700 0.062 0.000 2.596 801 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 801 S C -1.062 173.564 174.600 0.042 0.000 1.155 801 S CA -0.347 57.849 58.200 -0.006 0.000 0.827 801 S CB 1.742 64.982 63.200 0.066 0.000 1.130 801 S HN 0.606 nan 8.310 nan 0.000 0.467 802 V N -1.498 118.433 119.914 0.028 0.000 3.102 802 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 802 V C -0.747 175.372 176.094 0.042 0.000 1.135 802 V CA -0.953 61.366 62.300 0.032 0.000 1.022 802 V CB 1.375 33.205 31.823 0.013 0.000 1.056 802 V HN 0.882 nan 8.190 nan 0.000 0.436 803 V N 1.804 121.740 119.914 0.037 0.000 2.481 803 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 803 V C 0.518 176.637 176.094 0.041 0.000 1.042 803 V CA -0.684 61.639 62.300 0.039 0.000 0.928 803 V CB 1.449 33.291 31.823 0.031 0.000 0.986 803 V HN 1.019 nan 8.190 nan 0.000 0.462 804 K N 4.019 124.446 120.400 0.046 0.000 2.489 804 K HA -0.030 4.290 4.320 -0.000 0.000 0.278 804 K C 0.703 177.323 176.600 0.032 0.000 1.000 804 K CA 0.490 56.804 56.287 0.045 0.000 1.012 804 K CB 0.024 32.549 32.500 0.042 0.000 0.903 804 K HN 0.817 nan 8.250 nan 0.000 0.485 805 N N 0.930 119.649 118.700 0.032 0.000 2.965 805 N HA -0.217 4.523 4.740 -0.000 0.000 0.232 805 N C -0.760 174.760 175.510 0.017 0.000 0.913 805 N CA 1.399 54.462 53.050 0.023 0.000 0.981 805 N CB -0.866 37.631 38.487 0.017 0.000 1.077 805 N HN 0.810 nan 8.380 nan 0.000 0.589 806 E N 1.250 121.460 120.200 0.017 0.000 2.156 806 E HA 0.233 4.583 4.350 -0.000 0.000 0.279 806 E C -0.134 176.467 176.600 0.001 0.000 0.965 806 E CA -0.420 55.985 56.400 0.009 0.000 0.789 806 E CB 0.861 30.567 29.700 0.010 0.000 1.098 806 E HN 0.169 nan 8.360 nan 0.000 0.397 807 Q N 3.151 122.948 119.800 -0.005 0.000 2.337 807 Q HA 0.236 4.576 4.340 -0.000 0.000 0.270 807 Q C -0.767 175.220 176.000 -0.021 0.000 1.002 807 Q CA -0.271 55.523 55.803 -0.015 0.000 0.888 807 Q CB 0.826 29.555 28.738 -0.015 0.000 1.222 807 Q HN 0.445 nan 8.270 nan 0.000 0.400 808 V N 0.436 120.329 119.914 -0.035 0.000 3.049 808 V HA 0.574 4.694 4.120 -0.000 0.000 0.309 808 V C -1.131 174.937 176.094 -0.043 0.000 1.148 808 V CA -1.093 61.185 62.300 -0.036 0.000 0.990 808 V CB 1.841 33.641 31.823 -0.038 0.000 1.039 808 V HN 0.907 nan 8.190 nan 0.000 0.430 809 E N 2.756 122.935 120.200 -0.034 0.000 2.175 809 E HA 0.527 4.877 4.350 -0.000 0.000 0.278 809 E C -1.383 175.205 176.600 -0.021 0.000 0.969 809 E CA -0.851 55.531 56.400 -0.030 0.000 0.796 809 E CB 1.589 31.267 29.700 -0.037 0.000 1.104 809 E HN 0.688 nan 8.360 nan 0.000 0.395 810 I N 4.505 125.078 120.570 0.004 0.000 2.354 810 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 810 I C 0.190 176.336 176.117 0.049 0.000 0.989 810 I CA -0.466 60.849 61.300 0.025 0.000 1.188 810 I CB 1.283 39.306 38.000 0.039 0.000 1.342 810 I HN 0.609 nan 8.210 nan 0.000 0.457 811 R N 5.056 125.567 120.500 0.019 0.000 2.423 811 R HA 0.602 4.942 4.340 -0.000 0.000 0.293 811 R C -0.356 175.949 176.300 0.008 0.000 1.196 811 R CA -0.369 55.725 56.100 -0.010 0.000 1.262 811 R CB 0.730 31.007 30.300 -0.039 0.000 1.116 811 R HN 0.791 nan 8.270 nan 0.000 0.566 812 A N 4.581 127.436 122.820 0.059 0.000 2.386 812 A HA 0.360 4.680 4.320 -0.000 0.000 0.248 812 A C -0.143 177.420 177.584 -0.035 0.000 1.082 812 A CA -0.268 51.805 52.037 0.061 0.000 0.789 812 A CB 0.425 19.541 19.000 0.193 0.000 1.025 812 A HN 0.583 nan 8.150 nan 0.000 0.490 813 I N 1.985 122.507 120.570 -0.081 0.000 2.433 813 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 813 I C -0.672 175.246 176.117 -0.332 0.000 1.001 813 I CA -0.668 60.492 61.300 -0.233 0.000 1.119 813 I CB 1.239 39.055 38.000 -0.306 0.000 1.289 813 I HN 0.461 nan 8.210 nan 0.000 0.438 814 L N 7.058 128.070 121.223 -0.353 0.000 2.264 814 L HA 0.379 4.718 4.340 -0.000 0.000 0.289 814 L C -0.205 176.309 176.870 -0.594 0.000 1.044 814 L CA -0.091 54.521 54.840 -0.381 0.000 0.807 814 L CB 0.254 42.246 42.059 -0.113 0.000 1.192 814 L HN 0.373 nan 8.230 nan 0.000 0.425 815 H N 3.501 122.208 119.070 -0.605 0.000 2.504 815 H HA 0.272 4.828 4.556 -0.000 0.000 0.322 815 H C -0.634 174.386 175.328 -0.512 0.000 1.055 815 H CA -0.527 55.119 56.048 -0.669 0.000 1.231 815 H CB 1.490 30.686 29.762 -0.943 0.000 1.417 815 H HN 0.429 nan 8.280 nan 0.000 0.472 816 N N 3.425 121.955 118.700 -0.284 0.000 2.609 816 N HA 0.031 4.771 4.740 -0.000 0.000 0.234 816 N C -0.593 174.756 175.510 -0.268 0.000 1.001 816 N CA -0.257 52.723 53.050 -0.116 0.000 0.926 816 N CB 0.047 38.521 38.487 -0.022 0.000 1.130 816 N HN 0.416 nan 8.380 nan 0.000 0.510 817 Y N 1.527 121.813 120.300 -0.022 0.000 2.470 817 Y HA 0.229 4.779 4.550 -0.000 0.000 0.284 817 Y C 0.469 176.324 175.900 -0.075 0.000 1.188 817 Y CA -0.231 57.855 58.100 -0.025 0.000 1.269 817 Y CB 0.479 38.949 38.460 0.017 0.000 1.094 817 Y HN 0.220 nan 8.280 nan 0.000 0.518 818 V N 1.238 121.114 119.914 -0.065 0.000 2.530 818 V HA -0.014 4.106 4.120 -0.000 0.000 0.282 818 V C 0.688 176.751 176.094 -0.051 0.000 1.048 818 V CA -0.635 61.578 62.300 -0.145 0.000 0.997 818 V CB 0.949 32.537 31.823 -0.393 0.000 0.987 818 V HN 0.258 nan 8.190 nan 0.000 0.477 819 N N 4.730 123.425 118.700 -0.007 0.000 3.210 819 N HA 0.059 4.799 4.740 -0.000 0.000 0.314 819 N C -0.077 175.447 175.510 0.024 0.000 1.291 819 N CA -0.018 53.041 53.050 0.016 0.000 1.202 819 N CB -0.355 38.151 38.487 0.031 0.000 1.475 819 N HN 0.969 nan 8.380 nan 0.000 0.554 820 E N -1.403 118.808 120.200 0.018 0.000 2.401 820 E HA 0.257 4.607 4.350 -0.000 0.000 0.280 820 E C -1.674 174.952 176.600 0.045 0.000 1.039 820 E CA -0.974 55.451 56.400 0.042 0.000 0.814 820 E CB 0.433 30.177 29.700 0.074 0.000 1.275 820 E HN -0.098 nan 8.360 nan 0.000 0.448 821 D N 2.037 122.469 120.400 0.054 0.000 2.382 821 D HA 0.370 5.010 4.640 -0.000 0.000 0.245 821 D C 0.221 176.576 176.300 0.090 0.000 1.120 821 D CA 0.196 54.234 54.000 0.064 0.000 0.890 821 D CB 0.900 41.736 40.800 0.059 0.000 1.201 821 D HN 0.510 nan 8.370 nan 0.000 0.433 822 I N -1.675 118.960 120.570 0.108 0.000 2.934 822 I HA 0.542 4.712 4.170 -0.000 0.000 0.306 822 I C -1.562 174.665 176.117 0.184 0.000 1.110 822 I CA -1.206 60.173 61.300 0.132 0.000 1.019 822 I CB 2.348 40.411 38.000 0.104 0.000 1.227 822 I HN 0.097 nan 8.210 nan 0.000 0.434 823 Y N 4.482 124.794 120.300 0.020 0.000 2.341 823 Y HA 0.712 5.262 4.550 0.000 0.000 0.338 823 Y C -0.730 175.205 175.900 0.059 0.000 0.965 823 Y CA -0.735 57.382 58.100 0.028 0.000 1.108 823 Y CB 1.657 40.128 38.460 0.019 0.000 1.180 823 Y HN 0.574 nan 8.280 nan 0.000 0.458 824 V N 4.399 124.074 119.914 -0.398 0.000 3.001 824 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 824 V C -1.302 174.432 176.094 -0.601 0.000 1.099 824 V CA -1.227 60.894 62.300 -0.298 0.000 0.989 824 V CB 2.026 33.682 31.823 -0.278 0.000 1.040 824 V HN 0.858 nan 8.190 nan 0.000 0.434 825 R N 1.860 122.067 120.500 -0.488 0.000 2.494 825 R HA 0.840 5.180 4.340 -0.000 0.000 0.305 825 R C -1.945 174.148 176.300 -0.345 0.000 0.959 825 R CA -0.462 55.220 56.100 -0.696 0.000 0.864 825 R CB 2.108 31.643 30.300 -1.274 0.000 1.159 825 R HN 0.789 nan 8.270 nan 0.000 0.446 826 V N 3.249 123.018 119.914 -0.242 0.000 2.656 826 V HA 0.475 4.595 4.120 -0.000 0.000 0.307 826 V C -0.662 175.447 176.094 0.025 0.000 1.051 826 V CA -0.846 61.450 62.300 -0.007 0.000 0.893 826 V CB 1.942 33.872 31.823 0.179 0.000 0.999 826 V HN 0.847 nan 8.190 nan 0.000 0.426 827 E N 2.551 122.778 120.200 0.045 0.000 2.293 827 E HA 0.568 4.918 4.350 -0.000 0.000 0.270 827 E C -1.584 175.002 176.600 -0.024 0.000 0.879 827 E CA -0.934 55.481 56.400 0.027 0.000 0.756 827 E CB 3.055 32.746 29.700 -0.014 0.000 1.208 827 E HN 0.535 nan 8.360 nan 0.000 0.428 828 L N 3.445 124.650 121.223 -0.029 0.000 2.282 828 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 828 L C -1.346 175.514 176.870 -0.016 0.000 1.033 828 L CA -0.491 54.224 54.840 -0.208 0.000 0.807 828 L CB 0.625 42.477 42.059 -0.345 0.000 1.209 828 L HN 0.432 nan 8.230 nan 0.000 0.423 829 L N 5.005 126.218 121.223 -0.016 0.000 2.417 829 L HA 0.217 4.557 4.340 -0.000 0.000 0.268 829 L C -0.531 176.414 176.870 0.125 0.000 1.158 829 L CA 0.305 55.183 54.840 0.064 0.000 0.819 829 L CB 0.313 42.399 42.059 0.045 0.000 1.112 829 L HN 0.576 nan 8.230 nan 0.000 0.458 830 Y N 3.829 124.153 120.300 0.040 0.000 2.442 830 Y HA 0.244 4.795 4.550 0.000 0.000 0.330 830 Y C -0.002 175.916 175.900 0.030 0.000 1.129 830 Y CA -0.088 58.039 58.100 0.046 0.000 1.365 830 Y CB 0.267 38.745 38.460 0.030 0.000 1.233 830 Y HN 0.625 nan 8.280 nan 0.000 0.529 831 N N 7.619 125.936 118.700 -0.639 0.000 2.480 831 N HA 0.326 5.066 4.740 -0.000 0.000 0.289 831 N C -2.539 172.400 175.510 -0.953 0.000 1.073 831 N CA -2.296 50.307 53.050 -0.746 0.000 0.885 831 N CB 2.274 40.489 38.487 -0.453 0.000 1.421 831 N HN 0.287 nan 8.380 nan 0.000 0.503 832 P HA -0.047 nan 4.420 nan 0.000 0.221 832 P C 0.755 177.817 177.300 -0.396 0.000 1.145 832 P CA 0.933 63.725 63.100 -0.512 0.000 0.795 832 P CB 0.282 31.822 31.700 -0.267 0.000 0.775 833 A N -2.199 120.255 122.820 -0.611 0.000 2.168 833 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 833 A C 0.450 177.663 177.584 -0.617 0.000 1.152 833 A CA 0.853 52.443 52.037 -0.745 0.000 0.716 833 A CB -0.820 17.462 19.000 -1.198 0.000 0.794 833 A HN 0.060 nan 8.150 nan 0.000 0.465 834 F N -2.455 117.372 119.950 -0.205 0.000 2.546 834 F HA 0.483 5.010 4.527 -0.000 0.000 0.320 834 F C 0.191 175.960 175.800 -0.053 0.000 1.076 834 F CA -2.160 55.769 58.000 -0.119 0.000 0.928 834 F CB 0.706 39.650 39.000 -0.095 0.000 1.189 834 F HN -0.107 nan 8.300 nan 0.000 0.465 835 C N 3.158 122.569 119.300 0.185 0.000 2.303 835 C HA 0.781 5.241 4.460 -0.000 0.000 0.341 835 C C 0.118 175.167 174.990 0.098 0.000 1.244 835 C CA 0.000 59.091 59.018 0.122 0.000 1.765 835 C CB -1.588 26.194 27.740 0.069 0.000 2.379 835 C HN 0.904 nan 8.230 nan 0.000 0.530 836 S N 4.040 119.800 115.700 0.100 0.000 2.776 836 S HA 0.713 5.183 4.470 -0.000 0.000 0.292 836 S C 0.535 175.135 174.600 -0.001 0.000 1.187 836 S CA 0.053 58.277 58.200 0.040 0.000 0.834 836 S CB 1.098 64.338 63.200 0.067 0.000 1.199 836 S HN 1.243 nan 8.310 nan 0.000 0.514 837 A N 0.788 123.541 122.820 -0.112 0.000 2.119 837 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 837 A C 1.105 178.682 177.584 -0.012 0.000 1.153 837 A CA 0.623 52.522 52.037 -0.231 0.000 0.692 837 A CB -0.948 17.526 19.000 -0.877 0.000 0.799 837 A HN 0.699 nan 8.150 nan 0.000 0.458 838 S N 0.132 115.896 115.700 0.106 0.000 2.580 838 S HA 0.472 4.942 4.470 -0.000 0.000 0.274 838 S C 0.458 175.150 174.600 0.154 0.000 1.329 838 S CA 0.155 58.469 58.200 0.190 0.000 1.036 838 S CB 0.978 64.327 63.200 0.247 0.000 0.919 838 S HN 0.688 nan 8.310 nan 0.000 0.515 839 T N -0.773 113.784 114.554 0.005 0.000 2.888 839 T HA 0.473 4.823 4.350 -0.000 0.000 0.288 839 T C 0.828 175.119 174.700 -0.682 0.000 1.063 839 T CA -0.997 60.928 62.100 -0.292 0.000 1.010 839 T CB 1.359 70.120 68.868 -0.179 0.000 1.214 839 T HN 0.432 nan 8.240 nan 0.000 0.533 840 K N 0.101 119.807 120.400 -1.157 0.000 2.103 840 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 840 K C 2.108 178.516 176.600 -0.320 0.000 1.048 840 K CA 1.751 57.490 56.287 -0.912 0.000 0.930 840 K CB -0.915 31.222 32.500 -0.605 0.000 0.716 840 K HN 0.786 nan 8.250 nan 0.000 0.444 841 G N -0.393 108.268 108.800 -0.231 0.000 2.551 841 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 841 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 841 G C 0.194 175.055 174.900 -0.065 0.000 1.137 841 G CA 0.115 45.149 45.100 -0.109 0.000 0.798 841 G HN 0.282 nan 8.290 nan 0.000 0.536 842 Q N 0.003 119.764 119.800 -0.065 0.000 2.275 842 Q HA 0.423 4.763 4.340 -0.000 0.000 0.258 842 Q C -0.538 175.484 176.000 0.037 0.000 0.960 842 Q CA -0.546 55.253 55.803 -0.007 0.000 0.801 842 Q CB 1.131 29.873 28.738 0.007 0.000 1.302 842 Q HN 0.168 nan 8.270 nan 0.000 0.433 843 R N 2.162 122.694 120.500 0.054 0.000 2.543 843 R HA 0.142 4.482 4.340 -0.000 0.000 0.277 843 R C -0.691 175.689 176.300 0.134 0.000 1.074 843 R CA -0.362 55.797 56.100 0.098 0.000 1.076 843 R CB 0.503 30.842 30.300 0.065 0.000 0.993 843 R HN 0.625 nan 8.270 nan 0.000 0.459 844 Y N 3.729 124.064 120.300 0.059 0.000 2.480 844 Y HA 0.059 4.609 4.550 -0.000 0.000 0.341 844 Y C -0.024 175.929 175.900 0.088 0.000 1.031 844 Y CA 0.140 58.289 58.100 0.082 0.000 1.295 844 Y CB 0.158 38.694 38.460 0.126 0.000 1.162 844 Y HN 0.381 nan 8.280 nan 0.000 0.523 845 R N 5.703 125.948 120.500 -0.425 0.000 2.599 845 R HA 0.444 4.784 4.340 -0.000 0.000 0.295 845 R C -1.368 174.681 176.300 -0.418 0.000 0.963 845 R CA -0.617 55.288 56.100 -0.324 0.000 0.883 845 R CB 1.140 31.320 30.300 -0.200 0.000 1.171 845 R HN 0.821 nan 8.270 nan 0.000 0.450 846 Q N 2.609 122.250 119.800 -0.264 0.000 2.413 846 Q HA 0.389 4.729 4.340 -0.000 0.000 0.276 846 Q C -1.254 174.630 176.000 -0.193 0.000 1.099 846 Q CA -1.051 54.666 55.803 -0.144 0.000 0.814 846 Q CB 3.115 31.883 28.738 0.050 0.000 1.379 846 Q HN 0.489 nan 8.270 nan 0.000 0.436 847 Q N 1.354 121.068 119.800 -0.144 0.000 2.305 847 Q HA 0.702 5.042 4.340 -0.000 0.000 0.271 847 Q C -1.450 174.427 176.000 -0.205 0.000 1.046 847 Q CA -0.652 54.904 55.803 -0.413 0.000 0.798 847 Q CB 1.979 30.509 28.738 -0.347 0.000 1.286 847 Q HN 0.624 nan 8.270 nan 0.000 0.435 848 F N -1.330 118.390 119.950 -0.383 0.000 2.703 848 F HA 0.666 5.193 4.527 -0.000 0.000 0.308 848 F C -3.165 172.611 175.800 -0.041 0.000 1.126 848 F CA -2.831 55.112 58.000 -0.095 0.000 0.959 848 F CB 0.349 39.324 39.000 -0.042 0.000 1.297 848 F HN 0.217 nan 8.300 nan 0.000 0.441 849 P HA 0.497 nan 4.420 nan 0.000 0.274 849 P C -0.786 176.704 177.300 0.316 0.000 1.231 849 P CA -0.134 63.173 63.100 0.344 0.000 0.790 849 P CB 1.102 32.974 31.700 0.287 0.000 0.951 850 I N 1.376 122.077 120.570 0.217 0.000 2.533 850 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 850 I C 0.472 176.647 176.117 0.098 0.000 1.056 850 I CA -1.231 60.167 61.300 0.163 0.000 1.057 850 I CB 1.881 39.978 38.000 0.163 0.000 1.240 850 I HN 0.091 nan 8.210 nan 0.000 0.423 851 K N 3.170 123.606 120.400 0.060 0.000 2.276 851 K HA 0.331 4.651 4.320 -0.000 0.000 0.259 851 K C 0.179 176.788 176.600 0.014 0.000 1.001 851 K CA -0.255 56.054 56.287 0.035 0.000 0.927 851 K CB 0.861 33.372 32.500 0.018 0.000 0.969 851 K HN 0.771 nan 8.250 nan 0.000 0.490 852 A N 2.047 124.875 122.820 0.013 0.000 2.584 852 A HA 0.016 4.336 4.320 -0.000 0.000 0.239 852 A C 0.586 178.154 177.584 -0.027 0.000 1.043 852 A CA 0.131 52.168 52.037 -0.001 0.000 0.756 852 A CB -0.689 18.318 19.000 0.011 0.000 0.963 852 A HN 0.819 nan 8.150 nan 0.000 0.511 853 L N 0.863 122.053 121.223 -0.055 0.000 3.677 853 L HA -0.260 4.080 4.340 -0.000 0.000 0.464 853 L C 0.504 177.294 176.870 -0.134 0.000 1.278 853 L CA 0.612 55.397 54.840 -0.092 0.000 0.806 853 L CB -2.644 39.404 42.059 -0.018 0.000 1.610 853 L HN 0.966 nan 8.230 nan 0.000 0.867 854 S N -2.936 112.663 115.700 -0.168 0.000 2.685 854 S HA 0.871 5.341 4.470 -0.000 0.000 0.282 854 S C -0.420 174.050 174.600 -0.216 0.000 1.159 854 S CA -0.659 57.446 58.200 -0.158 0.000 0.833 854 S CB 2.459 65.609 63.200 -0.084 0.000 1.151 854 S HN 0.119 nan 8.310 nan 0.000 0.485 855 S N -0.020 115.561 115.700 -0.200 0.000 2.648 855 S HA 0.880 5.350 4.470 -0.000 0.000 0.305 855 S C -0.783 173.691 174.600 -0.209 0.000 1.094 855 S CA -0.860 57.169 58.200 -0.286 0.000 0.983 855 S CB 1.458 64.465 63.200 -0.322 0.000 1.101 855 S HN 0.762 nan 8.310 nan 0.000 0.514 856 R N 0.784 121.142 120.500 -0.237 0.000 2.522 856 R HA 0.617 4.957 4.340 -0.000 0.000 0.283 856 R C -1.078 175.096 176.300 -0.209 0.000 1.074 856 R CA -0.289 55.701 56.100 -0.183 0.000 0.925 856 R CB 0.971 31.206 30.300 -0.109 0.000 1.205 856 R HN 0.819 nan 8.270 nan 0.000 0.436 857 A N 2.995 125.693 122.820 -0.202 0.000 2.477 857 A HA 0.470 4.790 4.320 -0.000 0.000 0.246 857 A C -0.613 176.832 177.584 -0.232 0.000 1.078 857 A CA -0.205 51.718 52.037 -0.190 0.000 0.770 857 A CB 0.546 19.450 19.000 -0.161 0.000 1.011 857 A HN 0.458 nan 8.150 nan 0.000 0.494 858 V N 5.609 125.398 119.914 -0.209 0.000 2.380 858 V HA 0.263 4.383 4.120 -0.000 0.000 0.272 858 V C -2.558 173.275 176.094 -0.436 0.000 1.011 858 V CA -1.322 60.792 62.300 -0.310 0.000 0.826 858 V CB 1.231 32.962 31.823 -0.154 0.000 1.040 858 V HN 0.768 nan 8.190 nan 0.000 0.441 859 P HA 0.371 nan 4.420 nan 0.000 0.271 859 P C -0.964 175.959 177.300 -0.628 0.000 1.216 859 P CA 0.117 63.002 63.100 -0.358 0.000 0.776 859 P CB 0.331 31.888 31.700 -0.239 0.000 0.881 860 F N 1.109 121.043 119.950 -0.027 0.000 2.547 860 F HA 0.339 4.866 4.527 -0.000 0.000 0.316 860 F C -0.208 175.545 175.800 -0.078 0.000 1.121 860 F CA -0.882 57.097 58.000 -0.034 0.000 0.911 860 F CB 1.591 40.580 39.000 -0.019 0.000 1.179 860 F HN -0.061 nan 8.300 nan 0.000 0.443 861 V N 5.451 125.407 119.914 0.070 0.000 2.394 861 V HA 0.582 4.702 4.120 -0.000 0.000 0.282 861 V C -0.022 176.053 176.094 -0.032 0.000 1.031 861 V CA -0.616 61.677 62.300 -0.011 0.000 0.881 861 V CB 1.348 33.144 31.823 -0.045 0.000 0.982 861 V HN 0.642 nan 8.190 nan 0.000 0.451 862 I N 2.732 123.260 120.570 -0.071 0.000 2.865 862 I HA 0.794 4.964 4.170 -0.000 0.000 0.302 862 I C -1.251 174.819 176.117 -0.079 0.000 1.140 862 I CA -0.998 60.236 61.300 -0.110 0.000 1.021 862 I CB 2.590 40.411 38.000 -0.298 0.000 1.233 862 I HN 0.234 nan 8.210 nan 0.000 0.427 863 V N 4.219 124.120 119.914 -0.022 0.000 2.357 863 V HA 0.435 4.555 4.120 -0.000 0.000 0.284 863 V C -2.383 173.766 176.094 0.092 0.000 1.018 863 V CA -1.701 60.608 62.300 0.016 0.000 0.841 863 V CB 1.203 33.041 31.823 0.025 0.000 0.991 863 V HN 0.640 nan 8.190 nan 0.000 0.437 864 P HA 0.298 nan 4.420 nan 0.000 0.276 864 P C 0.369 177.729 177.300 0.101 0.000 1.243 864 P CA 0.032 63.267 63.100 0.226 0.000 0.768 864 P CB 0.805 32.611 31.700 0.177 0.000 0.856 865 L N 1.503 122.748 121.223 0.037 0.000 2.590 865 L HA 0.263 4.603 4.340 -0.000 0.000 0.227 865 L C 0.755 177.590 176.870 -0.058 0.000 1.099 865 L CA 0.546 55.374 54.840 -0.020 0.000 0.872 865 L CB 0.074 42.108 42.059 -0.041 0.000 1.088 865 L HN 0.345 nan 8.230 nan 0.000 0.479 866 E N 0.751 120.881 120.200 -0.117 0.000 2.256 866 E HA 0.220 4.570 4.350 -0.000 0.000 0.268 866 E C -0.985 175.661 176.600 0.077 0.000 0.877 866 E CA -0.493 55.855 56.400 -0.087 0.000 0.757 866 E CB 2.459 32.013 29.700 -0.244 0.000 1.183 866 E HN 0.024 nan 8.360 nan 0.000 0.418 867 Q N 1.498 121.368 119.800 0.116 0.000 2.428 867 Q HA 0.288 4.628 4.340 -0.000 0.000 0.276 867 Q C 0.321 176.466 176.000 0.242 0.000 1.059 867 Q CA 1.120 57.010 55.803 0.144 0.000 0.923 867 Q CB 0.474 29.257 28.738 0.076 0.000 1.283 867 Q HN 0.774 nan 8.270 nan 0.000 0.447 868 G N 1.118 109.982 108.800 0.108 0.000 2.384 868 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.204 868 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.204 868 G C -1.456 173.293 174.900 -0.251 0.000 1.237 868 G CA -0.494 44.554 45.100 -0.086 0.000 1.060 868 G HN 0.642 nan 8.290 nan 0.000 0.514 869 L N 1.633 122.547 121.223 -0.514 0.000 2.313 869 L HA 0.640 4.980 4.340 -0.000 0.000 0.283 869 L C -0.367 176.116 176.870 -0.645 0.000 1.013 869 L CA -0.901 53.704 54.840 -0.391 0.000 0.816 869 L CB 1.713 43.642 42.059 -0.218 0.000 1.236 869 L HN 0.609 nan 8.230 nan 0.000 0.419 870 H N 1.506 120.595 119.070 0.032 0.000 2.771 870 H HA 0.281 4.837 4.556 0.000 0.000 0.361 870 H C -1.270 174.131 175.328 0.122 0.000 1.108 870 H CA -0.950 55.092 56.048 -0.011 0.000 1.201 870 H CB 2.477 32.127 29.762 -0.186 0.000 1.681 870 H HN 0.479 nan 8.280 nan 0.000 0.534 871 D N 2.223 122.713 120.400 0.150 0.000 2.390 871 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 871 D C 0.190 176.662 176.300 0.287 0.000 1.144 871 D CA -0.082 54.014 54.000 0.159 0.000 0.880 871 D CB 1.608 42.453 40.800 0.075 0.000 1.182 871 D HN 0.096 nan 8.370 nan 0.000 0.451 872 V N 2.554 122.604 119.914 0.228 0.000 2.427 872 V HA 0.282 4.402 4.120 -0.000 0.000 0.286 872 V C 0.283 176.422 176.094 0.074 0.000 1.034 872 V CA -0.523 61.870 62.300 0.155 0.000 0.893 872 V CB 1.533 33.365 31.823 0.015 0.000 0.982 872 V HN 0.457 nan 8.190 nan 0.000 0.452 873 E N 4.546 124.766 120.200 0.032 0.000 2.241 873 E HA 0.640 4.990 4.350 -0.000 0.000 0.263 873 E C -1.606 174.962 176.600 -0.054 0.000 0.882 873 E CA -0.557 55.851 56.400 0.014 0.000 0.769 873 E CB 1.673 31.395 29.700 0.037 0.000 1.185 873 E HN 0.649 nan 8.360 nan 0.000 0.415 874 I N 3.673 124.216 120.570 -0.045 0.000 2.509 874 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 874 I C -0.399 175.732 176.117 0.023 0.000 1.020 874 I CA -0.804 60.451 61.300 -0.076 0.000 1.088 874 I CB 1.924 39.867 38.000 -0.097 0.000 1.267 874 I HN 0.301 nan 8.210 nan 0.000 0.430 875 K N 4.222 124.644 120.400 0.036 0.000 2.426 875 K HA 0.910 5.230 4.320 -0.000 0.000 0.251 875 K C -1.356 175.303 176.600 0.099 0.000 0.941 875 K CA -0.825 55.510 56.287 0.080 0.000 0.808 875 K CB 2.921 35.460 32.500 0.066 0.000 1.265 875 K HN 0.699 nan 8.250 nan 0.000 0.432 876 A N 0.871 123.793 122.820 0.169 0.000 2.572 876 A HA 0.770 5.090 4.320 -0.000 0.000 0.295 876 A C -1.218 176.572 177.584 0.342 0.000 1.072 876 A CA -0.659 51.514 52.037 0.227 0.000 0.691 876 A CB 1.681 20.859 19.000 0.297 0.000 1.291 876 A HN 0.699 nan 8.150 nan 0.000 0.404 877 S N -0.464 115.371 115.700 0.224 0.000 2.607 877 S HA 0.795 5.265 4.470 -0.000 0.000 0.273 877 S C -1.175 173.456 174.600 0.052 0.000 1.148 877 S CA -0.690 57.603 58.200 0.156 0.000 0.833 877 S CB 1.260 64.572 63.200 0.186 0.000 1.130 877 S HN 1.267 nan 8.310 nan 0.000 0.470 878 V N 1.785 121.650 119.914 -0.082 0.000 2.435 878 V HA 0.466 4.586 4.120 -0.000 0.000 0.290 878 V C 0.214 176.261 176.094 -0.079 0.000 1.030 878 V CA -0.667 61.579 62.300 -0.089 0.000 0.881 878 V CB 1.467 33.223 31.823 -0.113 0.000 0.983 878 V HN 0.974 nan 8.190 nan 0.000 0.445 879 Q N 2.396 122.075 119.800 -0.203 0.000 2.300 879 Q HA 0.103 4.443 4.340 -0.000 0.000 0.280 879 Q C 0.175 175.995 176.000 -0.301 0.000 1.033 879 Q CA 0.382 55.853 55.803 -0.552 0.000 0.903 879 Q CB 0.159 28.529 28.738 -0.613 0.000 1.195 879 Q HN 0.807 nan 8.270 nan 0.000 0.386 880 E N -0.256 119.760 120.200 -0.307 0.000 2.389 880 E HA -0.286 4.064 4.350 -0.000 0.000 0.243 880 E C -1.349 175.098 176.600 -0.256 0.000 1.154 880 E CA 0.485 56.747 56.400 -0.230 0.000 0.723 880 E CB -1.040 28.548 29.700 -0.185 0.000 1.261 880 E HN 0.602 nan 8.360 nan 0.000 0.390 881 A N -0.655 121.972 122.820 -0.322 0.000 2.602 881 A HA 0.667 4.987 4.320 -0.000 0.000 0.290 881 A C 0.296 177.568 177.584 -0.521 0.000 1.114 881 A CA -0.674 51.023 52.037 -0.567 0.000 0.683 881 A CB 0.853 19.358 19.000 -0.825 0.000 1.281 881 A HN 0.086 nan 8.150 nan 0.000 0.416 882 L N 0.024 120.803 121.223 -0.739 0.000 2.418 882 L HA 0.043 4.383 4.340 -0.000 0.000 0.218 882 L C 0.235 176.967 176.870 -0.230 0.000 1.125 882 L CA 0.096 54.686 54.840 -0.416 0.000 0.835 882 L CB -0.182 41.666 42.059 -0.352 0.000 0.953 882 L HN 0.574 nan 8.230 nan 0.000 0.454 883 W N 1.997 123.273 121.300 -0.040 0.000 2.253 883 W HA 0.316 4.976 4.660 -0.000 0.000 0.322 883 W C 0.670 177.176 176.519 -0.021 0.000 1.342 883 W CA -0.256 57.078 57.345 -0.018 0.000 1.218 883 W CB 0.048 29.446 29.460 -0.104 0.000 1.205 883 W HN 0.033 nan 8.180 nan 0.000 0.551 884 S N 1.260 117.221 115.700 0.436 0.000 2.565 884 S HA 0.580 5.050 4.470 -0.000 0.000 0.269 884 S C -1.762 173.148 174.600 0.518 0.000 1.153 884 S CA -0.917 57.553 58.200 0.451 0.000 0.835 884 S CB 3.117 66.471 63.200 0.257 0.000 1.122 884 S HN 0.342 nan 8.310 nan 0.000 0.462 885 D N -1.043 119.630 120.400 0.456 0.000 2.736 885 D HA 0.680 5.320 4.640 -0.000 0.000 0.223 885 D C -0.577 175.852 176.300 0.215 0.000 1.231 885 D CA -0.006 54.172 54.000 0.296 0.000 0.818 885 D CB 1.924 42.869 40.800 0.241 0.000 1.587 885 D HN 0.990 nan 8.370 nan 0.000 0.463 886 G N 0.372 109.278 108.800 0.176 0.000 2.620 886 G HA2 0.605 4.565 3.960 -0.000 0.000 0.301 886 G HA3 0.605 4.565 3.960 -0.000 0.000 0.301 886 G C -1.521 173.475 174.900 0.161 0.000 1.347 886 G CA -0.577 44.608 45.100 0.142 0.000 0.971 886 G HN 0.428 nan 8.290 nan 0.000 0.488 887 V N 1.058 121.063 119.914 0.151 0.000 2.638 887 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 887 V C -0.189 176.007 176.094 0.171 0.000 1.052 887 V CA -0.922 61.504 62.300 0.211 0.000 0.885 887 V CB 1.951 33.881 31.823 0.177 0.000 0.999 887 V HN 0.841 nan 8.190 nan 0.000 0.424 888 R N 3.917 124.550 120.500 0.221 0.000 2.409 888 R HA 0.645 4.985 4.340 -0.000 0.000 0.313 888 R C -0.985 175.461 176.300 0.242 0.000 0.953 888 R CA -0.567 55.630 56.100 0.163 0.000 0.849 888 R CB 1.194 31.551 30.300 0.095 0.000 1.171 888 R HN 0.723 nan 8.270 nan 0.000 0.458 889 K N 3.253 123.761 120.400 0.180 0.000 2.435 889 K HA 0.340 4.660 4.320 -0.000 0.000 0.251 889 K C -1.007 175.664 176.600 0.119 0.000 0.954 889 K CA -1.033 55.362 56.287 0.179 0.000 0.820 889 K CB 2.597 35.161 32.500 0.107 0.000 1.292 889 K HN 0.402 nan 8.250 nan 0.000 0.436 890 K N 1.755 122.213 120.400 0.098 0.000 2.276 890 K HA 0.233 4.553 4.320 -0.000 0.000 0.283 890 K C -0.649 175.979 176.600 0.048 0.000 1.044 890 K CA -0.614 55.712 56.287 0.064 0.000 0.944 890 K CB 0.603 33.116 32.500 0.022 0.000 1.012 890 K HN 0.183 nan 8.250 nan 0.000 0.472 891 L N 3.400 124.679 121.223 0.093 0.000 2.296 891 L HA 0.266 4.606 4.340 -0.000 0.000 0.286 891 L C -0.580 176.323 176.870 0.054 0.000 1.023 891 L CA -0.147 54.737 54.840 0.073 0.000 0.812 891 L CB 1.120 43.252 42.059 0.122 0.000 1.223 891 L HN 0.435 nan 8.230 nan 0.000 0.421 892 K N 4.609 124.988 120.400 -0.034 0.000 2.262 892 K HA 0.516 4.836 4.320 -0.000 0.000 0.282 892 K C -1.582 175.016 176.600 -0.003 0.000 1.066 892 K CA -0.525 55.718 56.287 -0.074 0.000 0.901 892 K CB 0.870 33.231 32.500 -0.232 0.000 1.089 892 K HN 0.538 nan 8.250 nan 0.000 0.476 893 V N 5.956 125.904 119.914 0.058 0.000 2.357 893 V HA 0.236 4.356 4.120 -0.000 0.000 0.284 893 V C -0.064 176.070 176.094 0.068 0.000 1.018 893 V CA -0.920 61.440 62.300 0.099 0.000 0.841 893 V CB 1.216 33.163 31.823 0.206 0.000 0.991 893 V HN 0.615 nan 8.190 nan 0.000 0.437 894 V N 3.906 123.853 119.914 0.055 0.000 2.713 894 V HA 0.725 4.845 4.120 -0.000 0.000 0.307 894 V C -2.459 173.663 176.094 0.048 0.000 1.052 894 V CA -2.714 59.616 62.300 0.050 0.000 0.967 894 V CB 1.301 33.156 31.823 0.053 0.000 1.019 894 V HN 0.635 nan 8.190 nan 0.000 0.459 895 P HA 0.132 nan 4.420 nan 0.000 0.270 895 P C -0.246 177.073 177.300 0.032 0.000 1.227 895 P CA -0.063 63.058 63.100 0.035 0.000 0.788 895 P CB 0.281 31.998 31.700 0.029 0.000 0.926 896 E N 0.630 120.846 120.200 0.026 0.000 2.369 896 E HA 0.441 4.791 4.350 -0.000 0.000 0.255 896 E C 0.701 177.313 176.600 0.020 0.000 1.172 896 E CA -0.323 56.090 56.400 0.023 0.000 0.932 896 E CB -0.192 29.520 29.700 0.019 0.000 1.040 896 E HN 0.698 nan 8.360 nan 0.000 0.454 897 G N -0.694 108.117 108.800 0.018 0.000 2.568 897 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.222 897 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.222 897 G C -0.795 174.115 174.900 0.017 0.000 1.321 897 G CA -0.233 44.876 45.100 0.015 0.000 0.893 897 G HN 0.756 nan 8.290 nan 0.000 0.569 898 V N -0.340 119.583 119.914 0.015 0.000 2.735 898 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 898 V C 0.291 176.394 176.094 0.015 0.000 1.061 898 V CA -0.342 61.967 62.300 0.015 0.000 0.913 898 V CB 1.739 33.569 31.823 0.012 0.000 1.005 898 V HN 0.999 nan 8.190 nan 0.000 0.428 899 Q N 3.039 122.850 119.800 0.017 0.000 2.296 899 Q HA 0.360 4.700 4.340 -0.000 0.000 0.263 899 Q C -0.507 175.500 176.000 0.012 0.000 1.026 899 Q CA 0.127 55.940 55.803 0.016 0.000 0.912 899 Q CB 0.617 29.368 28.738 0.020 0.000 1.198 899 Q HN 0.677 nan 8.270 nan 0.000 0.407 900 K N 1.456 121.862 120.400 0.010 0.000 2.238 900 K HA 0.555 4.875 4.320 -0.000 0.000 0.239 900 K C -0.988 175.616 176.600 0.007 0.000 0.987 900 K CA -0.821 55.470 56.287 0.008 0.000 0.857 900 K CB 1.821 34.325 32.500 0.007 0.000 1.154 900 K HN 0.706 nan 8.250 nan 0.000 0.439 901 S N 0.623 116.327 115.700 0.005 0.000 2.557 901 S HA 0.516 4.986 4.470 -0.000 0.000 0.291 901 S C -0.450 174.152 174.600 0.004 0.000 1.116 901 S CA -0.884 57.319 58.200 0.005 0.000 0.992 901 S CB 0.592 63.794 63.200 0.004 0.000 1.028 901 S HN 0.461 nan 8.310 nan 0.000 0.484 902 I N 2.981 123.553 120.570 0.004 0.000 2.331 902 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 902 I C -0.821 175.297 176.117 0.002 0.000 0.998 902 I CA -0.947 60.355 61.300 0.003 0.000 1.267 902 I CB 1.706 39.708 38.000 0.003 0.000 1.386 902 I HN 0.469 nan 8.210 nan 0.000 0.476 903 V N 5.233 125.148 119.914 0.002 0.000 2.357 903 V HA 0.341 4.461 4.120 -0.000 0.000 0.284 903 V C -0.026 176.069 176.094 0.001 0.000 1.018 903 V CA -0.460 61.840 62.300 0.001 0.000 0.841 903 V CB 1.362 33.186 31.823 0.001 0.000 0.991 903 V HN 0.709 nan 8.190 nan 0.000 0.437 904 T N 6.381 120.935 114.554 0.001 0.000 2.772 904 T HA 0.562 4.912 4.350 -0.000 0.000 0.288 904 T C -0.294 174.407 174.700 0.001 0.000 0.994 904 T CA -0.303 61.798 62.100 0.001 0.000 0.951 904 T CB 0.926 69.795 68.868 0.001 0.000 0.933 904 T HN 0.300 nan 8.240 nan 0.000 0.447 905 I N 4.257 124.827 120.570 0.001 0.000 2.321 905 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 905 I C -0.130 175.987 176.117 0.000 0.000 0.998 905 I CA -0.819 60.481 61.300 0.000 0.000 1.227 905 I CB 1.133 39.133 38.000 0.000 0.000 1.368 905 I HN 0.323 nan 8.210 nan 0.000 0.466 906 V N 6.861 126.775 119.914 0.000 0.000 2.448 906 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 906 V C 0.274 176.368 176.094 0.000 0.000 1.025 906 V CA -1.029 61.271 62.300 0.000 0.000 0.859 906 V CB 2.002 33.826 31.823 0.000 0.000 0.988 906 V HN 0.515 nan 8.190 nan 0.000 0.431 907 K N 5.303 125.703 120.400 0.000 0.000 2.285 907 K HA 0.494 4.814 4.320 -0.000 0.000 0.286 907 K C -0.747 175.853 176.600 0.000 0.000 1.072 907 K CA -0.193 56.094 56.287 0.000 0.000 0.913 907 K CB 1.445 33.944 32.500 -0.000 0.000 1.067 907 K HN 0.535 nan 8.250 nan 0.000 0.479 908 L N 3.004 124.227 121.223 0.000 0.000 2.265 908 L HA 0.209 4.549 4.340 -0.000 0.000 0.288 908 L C 0.171 177.041 176.870 -0.000 0.000 1.058 908 L CA -0.161 54.679 54.840 0.000 0.000 0.809 908 L CB 0.439 42.498 42.059 0.000 0.000 1.179 908 L HN 0.519 nan 8.230 nan 0.000 0.429 909 D N 4.400 124.800 120.400 0.000 0.000 2.826 909 D HA 0.189 4.829 4.640 -0.000 0.000 0.239 909 D C -2.120 174.180 176.300 0.000 0.000 1.329 909 D CA -1.186 52.814 54.000 -0.000 0.000 0.854 909 D CB 1.371 42.171 40.800 -0.000 0.000 1.494 909 D HN 0.056 nan 8.370 nan 0.000 0.540 910 P HA -0.130 nan 4.420 nan 0.000 0.216 910 P C 1.405 178.705 177.300 0.000 0.000 1.150 910 P CA 0.834 63.934 63.100 0.000 0.000 0.837 910 P CB 0.371 32.071 31.700 0.000 0.000 0.786 911 R N 0.467 120.967 120.500 0.000 0.000 2.096 911 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 911 R C 1.902 178.202 176.300 0.000 0.000 1.127 911 R CA 2.107 58.207 56.100 0.000 0.000 0.968 911 R CB -1.315 28.985 30.300 -0.000 0.000 0.861 911 R HN 0.114 nan 8.270 nan 0.000 0.440 912 A N -0.879 121.941 122.820 0.000 0.000 2.115 912 A HA 0.180 4.500 4.320 -0.000 0.000 0.211 912 A C 1.396 178.980 177.584 0.000 0.000 1.169 912 A CA 0.525 52.562 52.037 0.000 0.000 0.787 912 A CB 0.230 19.230 19.000 0.000 0.000 0.858 912 A HN 0.307 nan 8.150 nan 0.000 0.474 913 K N -0.880 119.520 120.400 0.000 0.000 2.450 913 K HA 0.217 4.537 4.320 -0.000 0.000 0.206 913 K C 1.023 177.623 176.600 0.000 0.000 1.148 913 K CA 0.343 56.630 56.287 0.000 0.000 1.014 913 K CB 0.994 33.494 32.500 0.000 0.000 0.966 913 K HN 0.329 nan 8.250 nan 0.000 0.566 914 G N 0.408 109.208 108.800 0.000 0.000 2.532 914 G HA2 0.303 4.263 3.960 -0.000 0.000 0.291 914 G HA3 0.303 4.263 3.960 -0.000 0.000 0.291 914 G C 0.780 175.680 174.900 0.000 0.000 1.349 914 G CA -0.578 44.522 45.100 0.000 0.000 1.038 914 G HN -0.126 nan 8.290 nan 0.000 0.518 915 V N 0.071 119.985 119.914 0.000 0.000 2.804 915 V HA 0.332 4.452 4.120 -0.000 0.000 0.218 915 V C 1.963 178.057 176.094 0.000 0.000 1.159 915 V CA 1.151 63.452 62.300 0.000 0.000 1.223 915 V CB -0.586 31.237 31.823 0.000 0.000 0.917 915 V HN 0.757 nan 8.190 nan 0.000 0.510 916 G N -0.571 108.229 108.800 0.000 0.000 4.126 916 G HA2 0.462 4.422 3.960 -0.000 0.000 0.282 916 G HA3 0.462 4.422 3.960 -0.000 0.000 0.282 916 G C 0.970 175.870 174.900 0.000 0.000 1.221 916 G CA 0.390 45.490 45.100 0.000 0.000 1.527 916 G HN 1.199 nan 8.290 nan 0.000 0.612 917 G N 0.432 109.232 108.800 0.000 0.000 2.168 917 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 917 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 917 G C 0.362 175.262 174.900 0.000 0.000 0.997 917 G CA 0.610 45.710 45.100 0.000 0.000 0.708 917 G HN 0.815 nan 8.290 nan 0.000 0.520 918 T N 0.057 114.611 114.554 0.000 0.000 2.812 918 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 918 T C -0.325 174.375 174.700 0.000 0.000 0.990 918 T CA -0.318 61.782 62.100 0.000 0.000 0.960 918 T CB 1.871 70.739 68.868 0.000 0.000 0.948 918 T HN 0.420 nan 8.240 nan 0.000 0.438 919 Q N 3.364 123.164 119.800 0.000 0.000 2.331 919 Q HA 0.643 4.983 4.340 -0.000 0.000 0.267 919 Q C -1.709 174.291 176.000 0.000 0.000 1.006 919 Q CA -0.942 54.862 55.803 0.000 0.000 0.818 919 Q CB 1.240 29.979 28.738 0.000 0.000 1.276 919 Q HN 0.420 nan 8.270 nan 0.000 0.450 920 L N 3.961 125.184 121.223 0.000 0.000 2.325 920 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 920 L C -1.369 175.501 176.870 0.000 0.000 1.004 920 L CA -0.071 54.769 54.840 0.000 0.000 0.823 920 L CB 1.671 43.730 42.059 0.000 0.000 1.236 920 L HN 0.613 nan 8.230 nan 0.000 0.415 921 E N 4.395 124.595 120.200 0.000 0.000 2.210 921 E HA 0.488 4.838 4.350 -0.000 0.000 0.266 921 E C -1.274 175.326 176.600 0.001 0.000 0.883 921 E CA -0.548 55.852 56.400 0.000 0.000 0.761 921 E CB 2.654 32.354 29.700 0.000 0.000 1.156 921 E HN 0.340 nan 8.360 nan 0.000 0.412 922 V N 4.370 124.284 119.914 0.001 0.000 2.334 922 V HA 0.317 4.437 4.120 -0.000 0.000 0.281 922 V C -0.134 175.961 176.094 0.001 0.000 1.016 922 V CA -0.735 61.565 62.300 0.001 0.000 0.832 922 V CB 0.855 32.678 31.823 0.001 0.000 0.999 922 V HN 0.483 nan 8.190 nan 0.000 0.439 923 I N 5.566 126.137 120.570 0.001 0.000 2.301 923 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 923 I C 0.678 176.796 176.117 0.001 0.000 1.046 923 I CA 0.022 61.323 61.300 0.001 0.000 1.282 923 I CB 0.549 38.550 38.000 0.001 0.000 1.409 923 I HN 0.466 nan 8.210 nan 0.000 0.484 924 K N 4.381 124.782 120.400 0.001 0.000 2.258 924 K HA 0.547 4.867 4.320 -0.000 0.000 0.264 924 K C 0.368 176.969 176.600 0.002 0.000 1.007 924 K CA -0.650 55.637 56.287 0.001 0.000 0.941 924 K CB 0.511 33.012 32.500 0.001 0.000 0.966 924 K HN 0.707 nan 8.250 nan 0.000 0.480 925 A N 2.677 125.498 122.820 0.002 0.000 2.598 925 A HA -0.108 4.212 4.320 -0.000 0.000 0.239 925 A C -0.008 177.577 177.584 0.002 0.000 1.032 925 A CA 0.388 52.426 52.037 0.002 0.000 0.760 925 A CB -0.081 18.920 19.000 0.002 0.000 0.946 925 A HN 0.613 nan 8.150 nan 0.000 0.512 926 R N 1.221 121.723 120.500 0.002 0.000 2.539 926 R HA 0.255 4.595 4.340 -0.000 0.000 0.275 926 R C -0.086 176.216 176.300 0.003 0.000 1.077 926 R CA 0.077 56.178 56.100 0.002 0.000 1.097 926 R CB 0.575 30.876 30.300 0.003 0.000 1.018 926 R HN 0.686 nan 8.270 nan 0.000 0.483 927 K N 3.392 123.793 120.400 0.002 0.000 2.310 927 K HA 0.156 4.476 4.320 -0.000 0.000 0.290 927 K C -0.125 176.477 176.600 0.003 0.000 1.077 927 K CA 0.052 56.340 56.287 0.003 0.000 0.922 927 K CB 0.452 32.953 32.500 0.002 0.000 1.057 927 K HN 0.345 nan 8.250 nan 0.000 0.479 928 L N 0.846 122.071 121.223 0.003 0.000 2.825 928 L HA 0.234 4.574 4.340 -0.000 0.000 0.222 928 L C -0.224 176.648 176.870 0.004 0.000 1.823 928 L CA -0.808 54.034 54.840 0.004 0.000 2.706 928 L CB 0.352 42.413 42.059 0.004 0.000 2.541 928 L HN 0.514 nan 8.230 nan 0.000 0.690 929 D N 0.410 120.812 120.400 0.004 0.000 2.911 929 D HA -0.168 4.472 4.640 -0.000 0.000 0.227 929 D C 0.023 176.325 176.300 0.004 0.000 1.164 929 D CA 1.146 55.148 54.000 0.004 0.000 0.782 929 D CB -1.329 39.473 40.800 0.004 0.000 1.094 929 D HN 0.708 nan 8.370 nan 0.000 0.425 930 D N -0.614 119.789 120.400 0.004 0.000 2.358 930 D HA -0.023 4.617 4.640 -0.000 0.000 0.224 930 D C 0.709 177.012 176.300 0.006 0.000 1.123 930 D CA -0.317 53.686 54.000 0.005 0.000 0.833 930 D CB 0.214 41.017 40.800 0.004 0.000 0.946 930 D HN 0.297 nan 8.370 nan 0.000 0.505 931 R N 0.864 121.367 120.500 0.006 0.000 2.357 931 R HA 0.305 4.645 4.340 -0.000 0.000 0.296 931 R C -0.433 175.871 176.300 0.008 0.000 1.052 931 R CA -0.578 55.526 56.100 0.007 0.000 0.988 931 R CB 1.219 31.523 30.300 0.007 0.000 1.025 931 R HN -0.206 nan 8.270 nan 0.000 0.469 932 V N 7.263 127.182 119.914 0.009 0.000 2.493 932 V HA 0.064 4.184 4.120 -0.000 0.000 0.292 932 V C -1.887 174.213 176.094 0.009 0.000 1.016 932 V CA -0.938 61.367 62.300 0.010 0.000 1.097 932 V CB 0.578 32.408 31.823 0.012 0.000 0.947 932 V HN 0.834 nan 8.190 nan 0.000 0.479 933 P HA 0.068 nan 4.420 nan 0.000 0.262 933 P C 0.391 177.696 177.300 0.008 0.000 1.182 933 P CA 0.518 63.622 63.100 0.007 0.000 0.761 933 P CB 0.208 31.912 31.700 0.006 0.000 0.795 934 D N 0.081 120.486 120.400 0.008 0.000 3.076 934 D HA -0.132 4.508 4.640 -0.000 0.000 0.218 934 D C -0.418 175.888 176.300 0.010 0.000 1.156 934 D CA 1.554 55.559 54.000 0.008 0.000 0.921 934 D CB -1.413 39.392 40.800 0.007 0.000 1.113 934 D HN 0.479 nan 8.370 nan 0.000 0.418 935 T N -2.268 112.292 114.554 0.011 0.000 2.928 935 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 935 T C 0.508 175.215 174.700 0.012 0.000 1.008 935 T CA -0.841 61.267 62.100 0.013 0.000 1.057 935 T CB 2.063 70.939 68.868 0.015 0.000 1.018 935 T HN 0.092 nan 8.240 nan 0.000 0.493 936 E N 0.493 120.700 120.200 0.012 0.000 2.392 936 E HA 0.475 4.825 4.350 -0.000 0.000 0.259 936 E C -0.539 176.067 176.600 0.010 0.000 1.108 936 E CA -0.331 56.075 56.400 0.010 0.000 0.916 936 E CB 0.709 30.415 29.700 0.010 0.000 0.989 936 E HN 0.513 nan 8.360 nan 0.000 0.432 937 I N 1.552 122.127 120.570 0.008 0.000 2.533 937 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 937 I C -0.740 175.381 176.117 0.007 0.000 1.056 937 I CA -0.375 60.929 61.300 0.008 0.000 1.057 937 I CB 1.989 39.993 38.000 0.006 0.000 1.240 937 I HN 0.468 nan 8.210 nan 0.000 0.423 938 E N 4.186 124.390 120.200 0.007 0.000 2.224 938 E HA 0.469 4.819 4.350 -0.000 0.000 0.265 938 E C -1.399 175.204 176.600 0.005 0.000 0.878 938 E CA -0.489 55.915 56.400 0.006 0.000 0.759 938 E CB 1.884 31.588 29.700 0.007 0.000 1.164 938 E HN 0.465 nan 8.360 nan 0.000 0.414 939 T N 4.282 118.839 114.554 0.004 0.000 2.767 939 T HA 0.356 4.706 4.350 -0.000 0.000 0.284 939 T C -0.548 174.154 174.700 0.003 0.000 0.973 939 T CA -0.641 61.462 62.100 0.004 0.000 0.996 939 T CB 0.940 69.810 68.868 0.003 0.000 0.927 939 T HN 0.267 nan 8.240 nan 0.000 0.456 940 K N 3.030 123.432 120.400 0.003 0.000 2.206 940 K HA 0.539 4.859 4.320 -0.000 0.000 0.264 940 K C -0.686 175.915 176.600 0.002 0.000 0.967 940 K CA -0.615 55.674 56.287 0.002 0.000 0.844 940 K CB 1.751 34.252 32.500 0.002 0.000 1.099 940 K HN 0.515 nan 8.250 nan 0.000 0.441 941 I N 5.091 125.662 120.570 0.001 0.000 2.354 941 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 941 I C -0.416 175.701 176.117 0.001 0.000 1.007 941 I CA -0.589 60.711 61.300 0.001 0.000 1.167 941 I CB 0.831 38.832 38.000 0.001 0.000 1.320 941 I HN 0.370 nan 8.210 nan 0.000 0.458 942 I N 6.801 127.371 120.570 0.000 0.000 2.378 942 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 942 I C -0.393 175.724 176.117 0.000 0.000 0.992 942 I CA -0.621 60.679 61.300 0.000 0.000 1.154 942 I CB 1.599 39.599 38.000 -0.000 0.000 1.315 942 I HN 0.313 nan 8.210 nan 0.000 0.448 943 I N 5.955 126.525 120.570 -0.000 0.000 2.339 943 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 943 I C -0.345 175.772 176.117 -0.000 0.000 0.994 943 I CA -0.457 60.843 61.300 -0.000 0.000 1.191 943 I CB 1.365 39.365 38.000 -0.000 0.000 1.343 943 I HN 0.626 nan 8.210 nan 0.000 0.458 944 Q N 3.938 123.738 119.800 -0.000 0.000 2.309 944 Q HA 0.498 4.838 4.340 -0.000 0.000 0.270 944 Q C 0.282 176.282 176.000 -0.001 0.000 1.023 944 Q CA -0.601 55.202 55.803 -0.001 0.000 0.758 944 Q CB 2.608 31.346 28.738 -0.001 0.000 1.247 944 Q HN 0.837 nan 8.270 nan 0.000 0.455 945 G N 2.100 110.899 108.800 -0.001 0.000 2.491 945 G HA2 0.112 4.072 3.960 -0.000 0.000 0.242 945 G HA3 0.112 4.072 3.960 -0.000 0.000 0.242 945 G C -0.556 174.344 174.900 -0.001 0.000 1.266 945 G CA -0.290 44.809 45.100 -0.000 0.000 0.844 945 G HN 0.464 nan 8.290 nan 0.000 0.571 946 D N 1.611 122.010 120.400 -0.000 0.000 2.225 946 D HA 0.411 5.051 4.640 -0.000 0.000 0.248 946 D C -0.952 175.347 176.300 -0.000 0.000 1.096 946 D CA -0.525 53.475 54.000 -0.000 0.000 0.863 946 D CB 0.746 41.546 40.800 -0.000 0.000 1.156 946 D HN 0.227 nan 8.370 nan 0.000 0.450 947 P HA 0.000 nan 4.420 nan 0.000 0.216 947 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 947 P CB 0.000 31.700 31.700 -0.001 0.000 0.726