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 1ii8_1_B DATA FIRST_RESID 709 DATA SEQUENCE RERVKKEIKD LEKAKDFTEE LIEKVKKYKA LAREAALSKI GELASEIFAE DATA SEQUENCE FTEGKYSEVV VRAEENKVRL FVVWEGKERP LTFLSGGERI ALGLAFRLAM DATA SEQUENCE SLYLAGEISL LILDEPTPYL DEERRRKLIT IMERYLKKIP QVILVSHDEE DATA SEQUENCE LKDAADHVIR ISLENGSSKV EVVS 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 709 R HA 0.000 nan 4.340 nan 0.000 0.208 709 R C 0.000 176.300 176.300 -0.001 0.000 0.893 709 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 709 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 710 E N 3.207 123.407 120.200 0.000 0.000 2.002 710 E HA -0.200 4.150 4.350 -0.000 0.000 0.205 710 E C 1.259 177.860 176.600 0.001 0.000 1.020 710 E CA 2.196 58.596 56.400 0.001 0.000 0.856 710 E CB -0.038 29.662 29.700 0.001 0.000 0.788 710 E HN 0.517 nan 8.360 nan 0.000 0.477 711 R N 0.263 120.763 120.500 0.001 0.000 2.134 711 R HA -0.177 4.163 4.340 -0.000 0.000 0.248 711 R C 2.130 178.430 176.300 0.000 0.000 1.143 711 R CA 2.081 58.182 56.100 0.001 0.000 0.957 711 R CB -0.873 29.428 30.300 0.002 0.000 0.867 711 R HN 0.300 nan 8.270 nan 0.000 0.441 712 V N 1.684 121.597 119.914 -0.001 0.000 2.913 712 V HA -0.141 3.979 4.120 -0.000 0.000 0.260 712 V C 2.576 178.668 176.094 -0.003 0.000 1.098 712 V CA 1.367 63.666 62.300 -0.002 0.000 1.121 712 V CB -0.426 31.395 31.823 -0.003 0.000 0.714 712 V HN 0.235 nan 8.190 nan 0.000 0.487 713 K N 0.416 120.815 120.400 -0.002 0.000 2.031 713 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 713 K C 2.219 178.818 176.600 -0.003 0.000 1.049 713 K CA 1.039 57.324 56.287 -0.003 0.000 0.939 713 K CB -0.131 32.368 32.500 -0.001 0.000 0.717 713 K HN 0.296 nan 8.250 nan 0.000 0.438 714 K N 0.891 121.291 120.400 -0.000 0.000 2.057 714 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 714 K C 1.932 178.532 176.600 -0.000 0.000 1.050 714 K CA 0.935 57.223 56.287 0.001 0.000 0.935 714 K CB -0.275 32.227 32.500 0.004 0.000 0.715 714 K HN 0.103 nan 8.250 nan 0.000 0.439 715 E N 1.228 121.427 120.200 -0.001 0.000 2.267 715 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 715 E C 1.703 178.297 176.600 -0.010 0.000 0.998 715 E CA 0.754 57.152 56.400 -0.003 0.000 0.830 715 E CB -0.242 29.456 29.700 -0.003 0.000 0.751 715 E HN 0.333 nan 8.360 nan 0.000 0.491 716 I N -0.345 120.219 120.570 -0.011 0.000 2.406 716 I HA -0.161 4.009 4.170 -0.000 0.000 0.249 716 I C 2.413 178.518 176.117 -0.020 0.000 1.122 716 I CA 0.850 62.140 61.300 -0.016 0.000 1.431 716 I CB -0.250 37.742 38.000 -0.014 0.000 1.087 716 I HN 0.051 nan 8.210 nan 0.000 0.424 717 K N 1.387 121.780 120.400 -0.013 0.000 1.984 717 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 717 K C 1.716 178.305 176.600 -0.017 0.000 1.046 717 K CA 1.941 58.221 56.287 -0.013 0.000 0.934 717 K CB -0.026 32.473 32.500 -0.002 0.000 0.717 717 K HN 0.137 nan 8.250 nan 0.000 0.438 718 D N 1.126 121.522 120.400 -0.006 0.000 2.133 718 D HA -0.227 4.413 4.640 -0.000 0.000 0.192 718 D C 1.946 178.223 176.300 -0.037 0.000 1.001 718 D CA 1.018 55.017 54.000 -0.001 0.000 0.844 718 D CB -0.430 40.377 40.800 0.012 0.000 0.944 718 D HN 0.129 nan 8.370 nan 0.000 0.447 719 L N 0.771 121.969 121.223 -0.042 0.000 2.012 719 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 719 L C 2.290 179.094 176.870 -0.109 0.000 1.073 719 L CA 1.717 56.517 54.840 -0.067 0.000 0.748 719 L CB -0.592 41.438 42.059 -0.047 0.000 0.891 719 L HN -0.087 nan 8.230 nan 0.000 0.431 720 E N -0.593 119.555 120.200 -0.087 0.000 2.058 720 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 720 E C 2.172 178.679 176.600 -0.154 0.000 0.997 720 E CA 1.533 57.873 56.400 -0.099 0.000 0.801 720 E CB -0.003 29.661 29.700 -0.059 0.000 0.746 720 E HN 0.383 nan 8.360 nan 0.000 0.450 721 K N -0.242 120.073 120.400 -0.142 0.000 2.002 721 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 721 K C 2.238 178.457 176.600 -0.636 0.000 1.048 721 K CA 1.178 57.356 56.287 -0.182 0.000 0.930 721 K CB -0.308 32.196 32.500 0.007 0.000 0.714 721 K HN 0.146 nan 8.250 nan 0.000 0.438 722 A N 2.236 124.626 122.820 -0.718 0.000 1.917 722 A HA -0.271 4.048 4.320 -0.000 0.000 0.219 722 A C 2.106 179.156 177.584 -0.890 0.000 1.182 722 A CA 2.028 53.336 52.037 -1.215 0.000 0.633 722 A CB -0.550 18.201 19.000 -0.415 0.000 0.819 722 A HN 0.322 nan 8.150 nan 0.000 0.448 723 K N -0.656 119.470 120.400 -0.457 0.000 2.103 723 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 723 K C 1.297 177.729 176.600 -0.280 0.000 1.048 723 K CA 1.834 57.954 56.287 -0.279 0.000 0.930 723 K CB -0.252 32.146 32.500 -0.171 0.000 0.716 723 K HN 0.390 nan 8.250 nan 0.000 0.444 724 D N 0.013 120.208 120.400 -0.340 0.000 2.117 724 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 724 D C 1.730 177.976 176.300 -0.090 0.000 0.987 724 D CA 1.398 55.289 54.000 -0.182 0.000 0.829 724 D CB -0.176 40.565 40.800 -0.098 0.000 0.961 724 D HN 0.425 nan 8.370 nan 0.000 0.460 725 F N -0.581 119.364 119.950 -0.010 0.000 2.317 725 F HA 0.166 4.693 4.527 -0.000 0.000 0.293 725 F C 2.366 178.157 175.800 -0.015 0.000 1.085 725 F CA 0.418 58.411 58.000 -0.012 0.000 1.390 725 F CB -1.181 37.814 39.000 -0.009 0.000 1.077 725 F HN -0.287 nan 8.300 nan 0.000 0.517 726 T N 0.777 115.347 114.554 0.025 0.000 2.929 726 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 726 T C 1.723 176.426 174.700 0.006 0.000 1.085 726 T CA 1.704 63.827 62.100 0.039 0.000 1.125 726 T CB -0.426 68.428 68.868 -0.023 0.000 0.874 726 T HN 0.670 nan 8.240 nan 0.000 0.494 727 E N 0.501 120.687 120.200 -0.023 0.000 2.102 727 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 727 E C 1.812 178.409 176.600 -0.004 0.000 0.971 727 E CA 0.527 56.914 56.400 -0.021 0.000 0.821 727 E CB -0.102 29.574 29.700 -0.040 0.000 0.777 727 E HN 0.201 nan 8.360 nan 0.000 0.460 728 E N 0.825 121.036 120.200 0.020 0.000 2.358 728 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 728 E C 1.966 178.569 176.600 0.005 0.000 1.010 728 E CA 0.227 56.638 56.400 0.018 0.000 0.856 728 E CB 0.189 29.915 29.700 0.044 0.000 0.795 728 E HN 0.378 nan 8.360 nan 0.000 0.504 729 L N 0.094 121.332 121.223 0.025 0.000 2.127 729 L HA -0.001 4.339 4.340 -0.000 0.000 0.203 729 L C 2.195 179.044 176.870 -0.034 0.000 1.080 729 L CA 0.483 55.324 54.840 0.001 0.000 0.768 729 L CB -0.053 42.032 42.059 0.043 0.000 0.924 729 L HN 0.041 nan 8.230 nan 0.000 0.444 730 I N 0.122 120.681 120.570 -0.018 0.000 2.118 730 I HA -0.362 3.808 4.170 -0.000 0.000 0.241 730 I C 2.423 178.507 176.117 -0.054 0.000 1.070 730 I CA 1.432 62.715 61.300 -0.028 0.000 1.327 730 I CB -0.329 37.660 38.000 -0.018 0.000 1.034 730 I HN 0.315 nan 8.210 nan 0.000 0.405 731 E N 1.343 121.511 120.200 -0.053 0.000 2.065 731 E HA -0.266 4.084 4.350 -0.000 0.000 0.201 731 E C 2.092 178.617 176.600 -0.126 0.000 1.016 731 E CA 1.747 58.107 56.400 -0.067 0.000 0.818 731 E CB -0.097 29.573 29.700 -0.051 0.000 0.749 731 E HN 0.294 nan 8.360 nan 0.000 0.453 732 K N -0.487 119.801 120.400 -0.187 0.000 2.009 732 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 732 K C 2.151 178.483 176.600 -0.448 0.000 1.049 732 K CA 1.554 57.601 56.287 -0.400 0.000 0.929 732 K CB -0.414 31.814 32.500 -0.454 0.000 0.714 732 K HN 0.037 nan 8.250 nan 0.000 0.440 733 V N 1.971 121.736 119.914 -0.248 0.000 2.380 733 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 733 V C 2.361 178.413 176.094 -0.071 0.000 1.063 733 V CA 1.838 64.065 62.300 -0.121 0.000 1.055 733 V CB -0.438 31.359 31.823 -0.042 0.000 0.657 733 V HN 0.370 nan 8.190 nan 0.000 0.455 734 K N 0.035 120.389 120.400 -0.077 0.000 2.097 734 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 734 K C 2.301 178.888 176.600 -0.021 0.000 1.050 734 K CA 1.578 57.845 56.287 -0.034 0.000 0.938 734 K CB -0.116 32.365 32.500 -0.032 0.000 0.718 734 K HN 0.417 nan 8.250 nan 0.000 0.442 735 K N 0.105 120.462 120.400 -0.072 0.000 1.973 735 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 735 K C 2.040 178.722 176.600 0.137 0.000 1.047 735 K CA 1.681 57.964 56.287 -0.007 0.000 0.937 735 K CB -0.410 32.047 32.500 -0.072 0.000 0.721 735 K HN 0.243 nan 8.250 nan 0.000 0.440 736 Y N 1.042 121.352 120.300 0.016 0.000 2.014 736 Y HA -0.358 4.192 4.550 0.000 0.000 0.272 736 Y C 2.708 178.619 175.900 0.018 0.000 1.164 736 Y CA 1.254 59.364 58.100 0.017 0.000 1.114 736 Y CB -0.363 38.108 38.460 0.018 0.000 0.961 736 Y HN 0.230 nan 8.280 nan 0.000 0.489 737 K N 0.919 121.433 120.400 0.190 0.000 2.090 737 K HA -0.359 3.961 4.320 -0.000 0.000 0.218 737 K C 2.110 178.760 176.600 0.084 0.000 1.055 737 K CA 1.780 58.131 56.287 0.106 0.000 0.941 737 K CB -0.541 31.998 32.500 0.065 0.000 0.722 737 K HN 0.341 nan 8.250 nan 0.000 0.458 738 A N 1.489 124.357 122.820 0.079 0.000 1.836 738 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 738 A C 2.331 179.953 177.584 0.063 0.000 1.214 738 A CA 2.043 54.116 52.037 0.060 0.000 0.636 738 A CB -1.089 17.944 19.000 0.056 0.000 0.847 738 A HN 0.399 nan 8.150 nan 0.000 0.451 739 L N -0.952 120.322 121.223 0.085 0.000 2.010 739 L HA -0.359 3.981 4.340 -0.000 0.000 0.219 739 L C 3.144 180.043 176.870 0.048 0.000 1.077 739 L CA 1.671 56.551 54.840 0.067 0.000 0.773 739 L CB -0.825 41.283 42.059 0.082 0.000 0.892 739 L HN 0.561 nan 8.230 nan 0.000 0.436 740 A N 0.007 122.861 122.820 0.057 0.000 1.896 740 A HA -0.350 3.970 4.320 -0.000 0.000 0.220 740 A C 2.371 179.975 177.584 0.034 0.000 1.206 740 A CA 2.625 54.691 52.037 0.048 0.000 0.647 740 A CB -0.786 18.250 19.000 0.060 0.000 0.828 740 A HN 0.474 nan 8.150 nan 0.000 0.455 741 R N -0.502 120.015 120.500 0.029 0.000 2.092 741 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 741 R C 2.184 178.477 176.300 -0.011 0.000 1.119 741 R CA 1.620 57.723 56.100 0.004 0.000 0.970 741 R CB -0.297 30.011 30.300 0.012 0.000 0.864 741 R HN 0.734 nan 8.270 nan 0.000 0.440 742 E N 0.042 120.246 120.200 0.007 0.000 2.005 742 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 742 E C 1.830 178.424 176.600 -0.011 0.000 1.010 742 E CA 1.666 58.068 56.400 0.004 0.000 0.825 742 E CB -0.236 29.475 29.700 0.019 0.000 0.769 742 E HN 0.449 nan 8.360 nan 0.000 0.456 743 A N 1.285 124.106 122.820 0.001 0.000 1.859 743 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 743 A C 2.498 180.048 177.584 -0.055 0.000 1.209 743 A CA 2.864 54.902 52.037 0.001 0.000 0.639 743 A CB -1.502 17.518 19.000 0.033 0.000 0.835 743 A HN 0.497 nan 8.150 nan 0.000 0.450 744 A N -0.613 122.155 122.820 -0.087 0.000 1.909 744 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 744 A C 2.233 179.559 177.584 -0.429 0.000 1.223 744 A CA 2.129 53.960 52.037 -0.343 0.000 0.658 744 A CB -0.874 17.982 19.000 -0.240 0.000 0.831 744 A HN 0.559 nan 8.150 nan 0.000 0.462 745 L N -1.027 120.070 121.223 -0.210 0.000 2.109 745 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 745 L C 2.931 179.740 176.870 -0.103 0.000 1.086 745 L CA 1.275 56.027 54.840 -0.147 0.000 0.760 745 L CB -0.465 41.564 42.059 -0.050 0.000 0.910 745 L HN 0.596 nan 8.230 nan 0.000 0.437 746 S N 0.581 116.239 115.700 -0.069 0.000 2.351 746 S HA -0.249 4.221 4.470 -0.000 0.000 0.220 746 S C 1.986 176.568 174.600 -0.029 0.000 1.035 746 S CA 1.716 59.901 58.200 -0.025 0.000 1.031 746 S CB -0.052 63.147 63.200 -0.002 0.000 0.928 746 S HN 0.340 nan 8.310 nan 0.000 0.433 747 K N 0.488 120.863 120.400 -0.042 0.000 2.152 747 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 747 K C 2.087 178.665 176.600 -0.036 0.000 1.048 747 K CA 1.578 57.870 56.287 0.008 0.000 0.933 747 K CB -0.370 32.201 32.500 0.118 0.000 0.721 747 K HN 0.448 nan 8.250 nan 0.000 0.447 748 I N 0.769 121.224 120.570 -0.192 0.000 2.226 748 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 748 I C 2.509 178.563 176.117 -0.105 0.000 1.100 748 I CA 1.432 62.601 61.300 -0.219 0.000 1.374 748 I CB -0.649 37.121 38.000 -0.383 0.000 1.057 748 I HN 0.321 nan 8.210 nan 0.000 0.413 749 G N 0.052 108.830 108.800 -0.037 0.000 2.421 749 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 749 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 749 G C 1.470 176.401 174.900 0.050 0.000 1.171 749 G CA 0.622 45.746 45.100 0.040 0.000 0.775 749 G HN 0.266 nan 8.290 nan 0.000 0.543 750 E N -0.013 120.211 120.200 0.040 0.000 2.147 750 E HA -0.115 4.235 4.350 -0.000 0.000 0.199 750 E C 2.496 179.130 176.600 0.057 0.000 1.005 750 E CA 0.824 57.255 56.400 0.052 0.000 0.810 750 E CB -0.208 29.520 29.700 0.047 0.000 0.736 750 E HN 0.512 nan 8.360 nan 0.000 0.460 751 L N -0.948 120.303 121.223 0.047 0.000 2.022 751 L HA -0.024 4.316 4.340 -0.000 0.000 0.204 751 L C 2.427 179.335 176.870 0.064 0.000 1.076 751 L CA 0.924 55.794 54.840 0.050 0.000 0.749 751 L CB -0.658 41.428 42.059 0.044 0.000 0.903 751 L HN 0.140 nan 8.230 nan 0.000 0.439 752 A N -0.276 122.576 122.820 0.053 0.000 1.971 752 A HA -0.288 4.032 4.320 -0.000 0.000 0.222 752 A C 2.467 180.157 177.584 0.177 0.000 1.182 752 A CA 2.501 54.602 52.037 0.106 0.000 0.649 752 A CB -0.869 18.197 19.000 0.110 0.000 0.818 752 A HN 0.444 nan 8.150 nan 0.000 0.458 753 S N -0.953 114.838 115.700 0.153 0.000 2.351 753 S HA -0.188 4.282 4.470 -0.000 0.000 0.220 753 S C 2.032 176.751 174.600 0.198 0.000 1.035 753 S CA 1.304 59.624 58.200 0.200 0.000 1.031 753 S CB -0.377 62.912 63.200 0.149 0.000 0.928 753 S HN 0.720 nan 8.310 nan 0.000 0.433 754 E N 1.104 121.370 120.200 0.111 0.000 2.038 754 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 754 E C 2.080 178.668 176.600 -0.021 0.000 1.000 754 E CA 1.239 57.668 56.400 0.047 0.000 0.803 754 E CB -0.305 29.410 29.700 0.026 0.000 0.750 754 E HN 0.503 nan 8.360 nan 0.000 0.448 755 I N 0.441 120.999 120.570 -0.021 0.000 2.248 755 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 755 I C 2.456 178.467 176.117 -0.177 0.000 1.107 755 I CA 1.066 62.242 61.300 -0.206 0.000 1.373 755 I CB -0.433 37.564 38.000 -0.006 0.000 1.055 755 I HN 0.115 nan 8.210 nan 0.000 0.418 756 F N 1.744 121.713 119.950 0.032 0.000 2.325 756 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 756 F C 2.429 178.294 175.800 0.108 0.000 1.090 756 F CA 0.758 58.875 58.000 0.197 0.000 1.392 756 F CB -0.355 38.753 39.000 0.181 0.000 1.053 756 F HN -0.017 nan 8.300 nan 0.000 0.521 757 A N 0.070 122.892 122.820 0.003 0.000 1.908 757 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 757 A C 2.108 179.595 177.584 -0.163 0.000 1.181 757 A CA 1.915 53.912 52.037 -0.067 0.000 0.627 757 A CB -0.754 18.243 19.000 -0.004 0.000 0.818 757 A HN 0.513 nan 8.150 nan 0.000 0.445 758 E N -1.550 118.486 120.200 -0.273 0.000 2.435 758 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 758 E C 0.999 177.416 176.600 -0.304 0.000 1.029 758 E CA 0.229 56.446 56.400 -0.306 0.000 0.865 758 E CB -0.095 29.366 29.700 -0.397 0.000 0.833 758 E HN 0.663 nan 8.360 nan 0.000 0.510 759 F N 0.514 120.311 119.950 -0.254 0.000 2.615 759 F HA -0.026 4.501 4.527 -0.000 0.000 0.297 759 F C 2.445 178.106 175.800 -0.232 0.000 1.124 759 F CA 1.159 59.024 58.000 -0.225 0.000 1.451 759 F CB 0.141 39.023 39.000 -0.197 0.000 1.103 759 F HN -0.007 nan 8.300 nan 0.000 0.569 760 T N -4.134 110.341 114.554 -0.133 0.000 3.043 760 T HA 0.211 4.561 4.350 -0.000 0.000 0.272 760 T C 0.216 174.883 174.700 -0.056 0.000 0.990 760 T CA -0.015 62.014 62.100 -0.118 0.000 0.897 760 T CB -0.235 68.503 68.868 -0.217 0.000 1.111 760 T HN 0.194 nan 8.240 nan 0.000 0.529 761 E N 0.764 120.928 120.200 -0.061 0.000 2.264 761 E HA -0.107 4.243 4.350 -0.000 0.000 0.223 761 E C 1.072 177.655 176.600 -0.029 0.000 1.220 761 E CA 0.339 56.718 56.400 -0.036 0.000 0.692 761 E CB -1.885 27.806 29.700 -0.014 0.000 1.203 761 E HN 0.860 nan 8.360 nan 0.000 0.384 762 G N 0.655 109.435 108.800 -0.032 0.000 2.302 762 G HA2 -0.519 3.441 3.960 -0.000 0.000 0.263 762 G HA3 -0.519 3.441 3.960 -0.000 0.000 0.263 762 G C 0.983 175.882 174.900 -0.001 0.000 0.995 762 G CA 1.196 46.291 45.100 -0.008 0.000 0.622 762 G HN 0.473 nan 8.290 nan 0.000 0.538 763 K N -0.590 119.798 120.400 -0.020 0.000 2.189 763 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 763 K C 0.055 176.549 176.600 -0.177 0.000 1.046 763 K CA 1.467 57.708 56.287 -0.076 0.000 0.928 763 K CB -0.162 32.308 32.500 -0.051 0.000 0.720 763 K HN 0.512 nan 8.250 nan 0.000 0.458 764 Y N -0.072 120.289 120.300 0.102 0.000 2.363 764 Y HA 0.082 4.632 4.550 -0.000 0.000 0.325 764 Y C 1.034 177.056 175.900 0.202 0.000 0.984 764 Y CA -0.643 57.601 58.100 0.239 0.000 1.248 764 Y CB 1.874 40.575 38.460 0.402 0.000 1.116 764 Y HN 0.058 nan 8.280 nan 0.000 0.470 765 S N 1.176 117.052 115.700 0.293 0.000 2.351 765 S HA -0.147 4.323 4.470 -0.000 0.000 0.220 765 S C 0.522 175.263 174.600 0.234 0.000 1.035 765 S CA 1.131 59.453 58.200 0.203 0.000 1.031 765 S CB 0.050 63.331 63.200 0.135 0.000 0.928 765 S HN 0.715 nan 8.310 nan 0.000 0.433 766 E N -0.096 120.266 120.200 0.270 0.000 2.317 766 E HA 0.569 4.919 4.350 -0.000 0.000 0.270 766 E C -1.811 174.935 176.600 0.243 0.000 0.885 766 E CA -0.841 55.696 56.400 0.228 0.000 0.760 766 E CB 2.367 32.162 29.700 0.159 0.000 1.227 766 E HN 0.171 nan 8.360 nan 0.000 0.434 767 V N 2.938 122.963 119.914 0.186 0.000 2.630 767 V HA 0.419 4.539 4.120 -0.000 0.000 0.305 767 V C -0.436 175.719 176.094 0.102 0.000 1.046 767 V CA -0.727 61.635 62.300 0.103 0.000 0.934 767 V CB 1.773 33.615 31.823 0.033 0.000 1.003 767 V HN 0.510 nan 8.190 nan 0.000 0.451 768 V N 4.474 124.441 119.914 0.089 0.000 2.407 768 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 768 V C -0.489 175.601 176.094 -0.006 0.000 1.018 768 V CA -0.539 61.822 62.300 0.102 0.000 0.842 768 V CB 1.793 33.753 31.823 0.229 0.000 0.996 768 V HN 0.590 nan 8.190 nan 0.000 0.426 769 V N 5.506 125.425 119.914 0.008 0.000 2.378 769 V HA 0.612 4.732 4.120 -0.000 0.000 0.288 769 V C -0.112 175.964 176.094 -0.030 0.000 1.016 769 V CA -0.650 61.625 62.300 -0.041 0.000 0.840 769 V CB 1.645 33.527 31.823 0.098 0.000 0.994 769 V HN 0.858 nan 8.190 nan 0.000 0.431 770 R N 2.827 123.275 120.500 -0.087 0.000 2.575 770 R HA 0.797 5.137 4.340 -0.000 0.000 0.293 770 R C -0.453 175.815 176.300 -0.052 0.000 0.983 770 R CA -0.283 55.798 56.100 -0.031 0.000 0.887 770 R CB 1.981 32.297 30.300 0.027 0.000 1.184 770 R HN 0.863 nan 8.270 nan 0.000 0.445 771 A N 3.177 125.984 122.820 -0.022 0.000 2.310 771 A HA 0.532 4.852 4.320 -0.000 0.000 0.299 771 A C -0.757 176.821 177.584 -0.009 0.000 1.147 771 A CA -0.337 51.687 52.037 -0.022 0.000 0.818 771 A CB 0.742 19.736 19.000 -0.011 0.000 1.096 771 A HN 0.812 nan 8.150 nan 0.000 0.495 772 E N 0.553 120.744 120.200 -0.014 0.000 2.446 772 E HA 0.270 4.620 4.350 -0.000 0.000 0.276 772 E C -1.039 175.558 176.600 -0.006 0.000 0.969 772 E CA -1.091 55.307 56.400 -0.004 0.000 0.800 772 E CB 0.989 30.687 29.700 -0.003 0.000 1.341 772 E HN 0.668 nan 8.360 nan 0.000 0.460 773 E N 1.531 121.730 120.200 -0.001 0.000 2.765 773 E HA -0.109 4.241 4.350 -0.000 0.000 0.256 773 E C -0.562 176.034 176.600 -0.007 0.000 0.935 773 E CA 0.535 56.934 56.400 -0.001 0.000 0.954 773 E CB -0.145 29.555 29.700 0.000 0.000 0.908 773 E HN 0.472 nan 8.360 nan 0.000 0.500 774 N N 2.874 121.570 118.700 -0.006 0.000 2.701 774 N HA -0.253 4.487 4.740 -0.000 0.000 0.257 774 N C -0.840 174.658 175.510 -0.019 0.000 0.969 774 N CA 1.326 54.370 53.050 -0.010 0.000 0.786 774 N CB -0.464 38.018 38.487 -0.008 0.000 0.917 774 N HN 0.395 nan 8.380 nan 0.000 0.541 775 K N -0.852 119.533 120.400 -0.026 0.000 2.633 775 K HA 0.244 4.564 4.320 -0.000 0.000 0.268 775 K C -1.772 174.791 176.600 -0.061 0.000 1.005 775 K CA -0.517 55.744 56.287 -0.044 0.000 0.976 775 K CB 1.566 34.041 32.500 -0.041 0.000 1.372 775 K HN -0.078 nan 8.250 nan 0.000 0.420 776 V N 3.426 123.286 119.914 -0.090 0.000 2.350 776 V HA 0.444 4.564 4.120 -0.000 0.000 0.285 776 V C -0.129 175.834 176.094 -0.219 0.000 1.014 776 V CA -0.755 61.473 62.300 -0.121 0.000 0.831 776 V CB 1.350 33.122 31.823 -0.085 0.000 1.000 776 V HN 0.583 nan 8.190 nan 0.000 0.433 777 R N 4.017 124.347 120.500 -0.283 0.000 2.428 777 R HA 0.697 5.037 4.340 -0.000 0.000 0.294 777 R C -1.153 174.730 176.300 -0.694 0.000 1.000 777 R CA -0.576 55.230 56.100 -0.490 0.000 0.960 777 R CB 1.185 31.145 30.300 -0.566 0.000 1.076 777 R HN 0.659 nan 8.270 nan 0.000 0.475 778 L N 4.989 125.781 121.223 -0.719 0.000 2.317 778 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 778 L C -1.098 175.399 176.870 -0.622 0.000 1.024 778 L CA -0.493 53.982 54.840 -0.608 0.000 0.810 778 L CB 1.184 42.949 42.059 -0.489 0.000 1.240 778 L HN 0.625 nan 8.230 nan 0.000 0.427 779 F N 2.154 122.047 119.950 -0.095 0.000 2.565 779 F HA 0.506 5.033 4.527 -0.000 0.000 0.313 779 F C -0.223 175.548 175.800 -0.047 0.000 1.091 779 F CA -1.229 56.733 58.000 -0.063 0.000 0.915 779 F CB 2.205 41.186 39.000 -0.032 0.000 1.208 779 F HN 0.084 nan 8.300 nan 0.000 0.453 780 V N 0.869 120.892 119.914 0.182 0.000 2.357 780 V HA 0.508 4.628 4.120 -0.000 0.000 0.284 780 V C -0.494 175.775 176.094 0.292 0.000 1.018 780 V CA -0.880 61.516 62.300 0.160 0.000 0.841 780 V CB 0.862 32.679 31.823 -0.009 0.000 0.991 780 V HN 0.521 nan 8.190 nan 0.000 0.437 781 V N 6.073 126.173 119.914 0.311 0.000 2.403 781 V HA 0.150 4.270 4.120 -0.000 0.000 0.265 781 V C -0.279 176.070 176.094 0.425 0.000 1.034 781 V CA 0.328 62.796 62.300 0.280 0.000 1.036 781 V CB -0.031 31.908 31.823 0.194 0.000 1.032 781 V HN 0.973 nan 8.190 nan 0.000 0.478 782 W N 4.554 125.949 121.300 0.159 0.000 2.587 782 W HA 0.471 5.131 4.660 -0.000 0.000 0.324 782 W C 0.682 177.224 176.519 0.039 0.000 1.040 782 W CA -1.097 56.342 57.345 0.156 0.000 1.222 782 W CB 0.948 30.600 29.460 0.320 0.000 1.381 782 W HN 0.760 nan 8.180 nan 0.000 0.483 783 E N 3.849 123.696 120.200 -0.588 0.000 2.269 783 E HA -0.291 4.059 4.350 -0.000 0.000 0.223 783 E C 1.229 177.688 176.600 -0.236 0.000 1.244 783 E CA 1.090 57.155 56.400 -0.559 0.000 0.713 783 E CB -1.271 27.932 29.700 -0.828 0.000 1.178 783 E HN 1.119 nan 8.360 nan 0.000 0.370 784 G N -0.223 108.501 108.800 -0.127 0.000 2.480 784 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.246 784 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.246 784 G C 0.373 175.247 174.900 -0.042 0.000 1.073 784 G CA 0.904 45.965 45.100 -0.065 0.000 0.643 784 G HN 0.195 nan 8.290 nan 0.000 0.525 785 K N 2.023 122.391 120.400 -0.053 0.000 2.322 785 K HA 0.342 4.662 4.320 -0.000 0.000 0.283 785 K C 0.550 177.120 176.600 -0.051 0.000 1.042 785 K CA -0.245 56.007 56.287 -0.060 0.000 0.958 785 K CB 1.182 33.641 32.500 -0.067 0.000 0.984 785 K HN 0.607 nan 8.250 nan 0.000 0.473 786 E N 2.228 122.366 120.200 -0.103 0.000 2.404 786 E HA 0.075 4.425 4.350 -0.000 0.000 0.261 786 E C -0.324 176.155 176.600 -0.202 0.000 1.074 786 E CA 0.251 56.568 56.400 -0.138 0.000 0.917 786 E CB 0.689 30.210 29.700 -0.299 0.000 0.965 786 E HN 0.290 nan 8.360 nan 0.000 0.433 787 R N 2.444 122.861 120.500 -0.138 0.000 2.680 787 R HA 0.347 4.687 4.340 -0.000 0.000 0.269 787 R C -2.688 173.640 176.300 0.048 0.000 1.026 787 R CA -1.980 54.012 56.100 -0.179 0.000 0.889 787 R CB 1.606 31.619 30.300 -0.479 0.000 1.241 787 R HN 0.344 nan 8.270 nan 0.000 0.463 788 P HA 0.085 nan 4.420 nan 0.000 0.275 788 P C 0.786 178.180 177.300 0.155 0.000 1.228 788 P CA -0.394 62.812 63.100 0.176 0.000 0.786 788 P CB 0.625 32.399 31.700 0.125 0.000 0.927 789 L N 1.706 122.977 121.223 0.080 0.000 2.129 789 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 789 L C 1.901 178.784 176.870 0.021 0.000 1.087 789 L CA 2.536 57.377 54.840 0.001 0.000 0.757 789 L CB -1.668 40.345 42.059 -0.076 0.000 0.896 789 L HN 0.496 nan 8.230 nan 0.000 0.434 790 T N -4.053 110.532 114.554 0.052 0.000 3.113 790 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 790 T C 1.501 176.242 174.700 0.070 0.000 1.143 790 T CA 0.289 62.413 62.100 0.040 0.000 1.090 790 T CB -0.553 68.339 68.868 0.041 0.000 0.922 790 T HN 0.212 nan 8.240 nan 0.000 0.521 791 F N 1.541 121.464 119.950 -0.044 0.000 2.558 791 F HA 0.423 4.950 4.527 -0.000 0.000 0.298 791 F C 0.576 176.320 175.800 -0.092 0.000 1.119 791 F CA -0.620 57.346 58.000 -0.057 0.000 1.451 791 F CB -0.136 38.846 39.000 -0.029 0.000 1.091 791 F HN 0.074 nan 8.300 nan 0.000 0.563 792 L N 0.410 121.574 121.223 -0.099 0.000 2.421 792 L HA 0.266 4.605 4.340 -0.000 0.000 0.263 792 L C 0.799 177.575 176.870 -0.156 0.000 1.122 792 L CA -0.873 53.863 54.840 -0.174 0.000 0.804 792 L CB 1.063 43.046 42.059 -0.127 0.000 1.150 792 L HN 0.021 nan 8.230 nan 0.000 0.457 793 S N 0.031 115.653 115.700 -0.130 0.000 2.580 793 S HA 0.177 4.647 4.470 -0.000 0.000 0.274 793 S C 1.256 175.821 174.600 -0.059 0.000 1.329 793 S CA -0.251 57.891 58.200 -0.096 0.000 1.036 793 S CB 1.420 64.576 63.200 -0.074 0.000 0.919 793 S HN 0.821 nan 8.310 nan 0.000 0.515 794 G N 2.354 111.123 108.800 -0.052 0.000 2.606 794 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.221 794 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.221 794 G C 1.262 176.145 174.900 -0.029 0.000 1.152 794 G CA 1.067 46.144 45.100 -0.038 0.000 0.765 794 G HN 1.068 nan 8.290 nan 0.000 0.595 795 G N 0.314 109.100 108.800 -0.022 0.000 2.464 795 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.214 795 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.214 795 G C 1.532 176.435 174.900 0.005 0.000 1.218 795 G CA 1.007 46.099 45.100 -0.013 0.000 0.794 795 G HN 0.517 nan 8.290 nan 0.000 0.542 796 E N 0.263 120.479 120.200 0.027 0.000 2.253 796 E HA -0.217 4.133 4.350 -0.000 0.000 0.202 796 E C 2.661 179.311 176.600 0.083 0.000 1.014 796 E CA 0.928 57.386 56.400 0.097 0.000 0.823 796 E CB -0.079 29.663 29.700 0.072 0.000 0.736 796 E HN 0.396 nan 8.360 nan 0.000 0.478 797 R N 0.392 120.890 120.500 -0.004 0.000 2.056 797 R HA -0.035 4.305 4.340 -0.000 0.000 0.227 797 R C 2.570 178.845 176.300 -0.041 0.000 1.149 797 R CA 1.147 57.220 56.100 -0.044 0.000 0.937 797 R CB -0.479 29.789 30.300 -0.053 0.000 0.835 797 R HN 0.168 nan 8.270 nan 0.000 0.430 798 I N 1.012 121.561 120.570 -0.036 0.000 2.315 798 I HA -0.315 3.855 4.170 -0.000 0.000 0.251 798 I C 2.141 178.219 176.117 -0.065 0.000 1.125 798 I CA 1.287 62.559 61.300 -0.047 0.000 1.392 798 I CB -0.169 37.804 38.000 -0.045 0.000 1.065 798 I HN 0.255 nan 8.210 nan 0.000 0.424 799 A N 0.870 123.669 122.820 -0.036 0.000 1.829 799 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 799 A C 2.174 179.801 177.584 0.071 0.000 1.207 799 A CA 2.020 54.037 52.037 -0.034 0.000 0.622 799 A CB -1.334 17.761 19.000 0.158 0.000 0.846 799 A HN 0.475 nan 8.150 nan 0.000 0.447 800 L N 0.275 121.575 121.223 0.128 0.000 2.034 800 L HA -0.183 4.157 4.340 -0.000 0.000 0.217 800 L C 2.397 179.202 176.870 -0.108 0.000 1.077 800 L CA 2.756 57.413 54.840 -0.306 0.000 0.769 800 L CB -1.277 40.413 42.059 -0.616 0.000 0.890 800 L HN 0.409 nan 8.230 nan 0.000 0.435 801 G N -0.550 108.201 108.800 -0.082 0.000 2.514 801 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 801 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 801 G C 1.680 176.618 174.900 0.063 0.000 1.198 801 G CA 1.157 46.240 45.100 -0.029 0.000 0.780 801 G HN 0.470 nan 8.290 nan 0.000 0.565 802 L N 0.588 121.816 121.223 0.008 0.000 1.955 802 L HA -0.070 4.270 4.340 -0.000 0.000 0.213 802 L C 3.387 180.324 176.870 0.113 0.000 1.072 802 L CA 1.757 56.607 54.840 0.015 0.000 0.755 802 L CB -0.504 41.479 42.059 -0.127 0.000 0.888 802 L HN 0.324 nan 8.230 nan 0.000 0.432 803 A N -0.467 122.436 122.820 0.140 0.000 1.954 803 A HA -0.362 3.958 4.320 -0.000 0.000 0.222 803 A C 2.120 179.856 177.584 0.252 0.000 1.199 803 A CA 2.438 54.703 52.037 0.380 0.000 0.657 803 A CB -1.228 18.112 19.000 0.566 0.000 0.823 803 A HN 0.611 nan 8.150 nan 0.000 0.463 804 F N -0.235 119.736 119.950 0.036 0.000 2.060 804 F HA -0.135 4.392 4.527 0.000 0.000 0.295 804 F C 2.509 178.327 175.800 0.029 0.000 1.120 804 F CA 1.954 59.953 58.000 -0.002 0.000 1.205 804 F CB -0.192 38.767 39.000 -0.068 0.000 0.986 804 F HN 0.087 nan 8.300 nan 0.000 0.470 805 R N 1.094 121.676 120.500 0.135 0.000 2.112 805 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 805 R C 2.331 178.625 176.300 -0.009 0.000 1.137 805 R CA 2.031 58.156 56.100 0.043 0.000 0.944 805 R CB -1.312 29.052 30.300 0.108 0.000 0.857 805 R HN 0.453 nan 8.270 nan 0.000 0.435 806 L N -0.087 121.178 121.223 0.070 0.000 2.012 806 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 806 L C 2.596 179.491 176.870 0.043 0.000 1.073 806 L CA 1.504 56.405 54.840 0.101 0.000 0.748 806 L CB -0.640 41.553 42.059 0.222 0.000 0.891 806 L HN 0.239 nan 8.230 nan 0.000 0.431 807 A N -0.252 122.566 122.820 -0.003 0.000 1.940 807 A HA -0.321 3.999 4.320 -0.000 0.000 0.221 807 A C 2.263 179.792 177.584 -0.091 0.000 1.190 807 A CA 2.365 54.367 52.037 -0.059 0.000 0.647 807 A CB -0.554 18.355 19.000 -0.152 0.000 0.821 807 A HN 0.407 nan 8.150 nan 0.000 0.457 808 M N -0.859 118.624 119.600 -0.195 0.000 2.064 808 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 808 M C 2.522 178.847 176.300 0.041 0.000 1.073 808 M CA 1.853 57.080 55.300 -0.122 0.000 1.124 808 M CB -0.487 32.003 32.600 -0.184 0.000 1.326 808 M HN 0.441 nan 8.290 nan 0.000 0.410 809 S N 1.101 116.814 115.700 0.021 0.000 2.372 809 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 809 S C 1.852 176.482 174.600 0.049 0.000 1.044 809 S CA 1.387 59.612 58.200 0.042 0.000 1.050 809 S CB -0.647 62.579 63.200 0.043 0.000 0.901 809 S HN 0.432 nan 8.310 nan 0.000 0.447 810 L N -0.094 121.164 121.223 0.059 0.000 2.079 810 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 810 L C 2.327 179.233 176.870 0.060 0.000 1.081 810 L CA 1.774 56.648 54.840 0.057 0.000 0.752 810 L CB -0.345 41.758 42.059 0.072 0.000 0.896 810 L HN 0.426 nan 8.230 nan 0.000 0.433 811 Y N 0.149 120.429 120.300 -0.034 0.000 2.109 811 Y HA -0.283 4.267 4.550 0.000 0.000 0.285 811 Y C 2.341 178.225 175.900 -0.026 0.000 1.131 811 Y CA 1.787 59.867 58.100 -0.035 0.000 1.121 811 Y CB -0.431 37.995 38.460 -0.057 0.000 0.987 811 Y HN 0.048 nan 8.280 nan 0.000 0.495 812 L N -0.462 120.752 121.223 -0.015 0.000 2.191 812 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 812 L C 2.191 178.989 176.870 -0.120 0.000 1.103 812 L CA 1.458 56.239 54.840 -0.098 0.000 0.769 812 L CB -0.393 41.703 42.059 0.061 0.000 0.908 812 L HN 0.514 nan 8.230 nan 0.000 0.438 813 A N -2.419 120.356 122.820 -0.075 0.000 2.070 813 A HA 0.373 4.692 4.320 -0.000 0.000 0.202 813 A C 1.741 179.284 177.584 -0.068 0.000 1.277 813 A CA 0.809 52.811 52.037 -0.059 0.000 0.872 813 A CB 0.351 19.338 19.000 -0.022 0.000 0.933 813 A HN 0.436 nan 8.150 nan 0.000 0.475 814 G N -0.819 107.943 108.800 -0.062 0.000 2.336 814 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.233 814 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.233 814 G C 0.166 175.056 174.900 -0.017 0.000 1.053 814 G CA 0.610 45.679 45.100 -0.051 0.000 0.625 814 G HN 0.922 nan 8.290 nan 0.000 0.511 815 E N -0.393 119.798 120.200 -0.014 0.000 2.367 815 E HA 0.680 5.030 4.350 -0.000 0.000 0.273 815 E C -1.213 175.388 176.600 0.002 0.000 0.903 815 E CA -1.055 55.343 56.400 -0.003 0.000 0.764 815 E CB 1.592 31.286 29.700 -0.010 0.000 1.252 815 E HN 0.231 nan 8.360 nan 0.000 0.446 816 I N 4.092 124.666 120.570 0.007 0.000 2.502 816 I HA 0.105 4.275 4.170 -0.000 0.000 0.276 816 I C 0.667 176.782 176.117 -0.003 0.000 1.057 816 I CA -0.121 61.185 61.300 0.010 0.000 1.163 816 I CB 1.305 39.321 38.000 0.027 0.000 1.288 816 I HN 0.565 nan 8.210 nan 0.000 0.479 817 S N 5.242 120.940 115.700 -0.004 0.000 2.452 817 S HA 0.202 4.672 4.470 -0.000 0.000 0.225 817 S C 0.264 174.861 174.600 -0.004 0.000 1.057 817 S CA 0.004 58.199 58.200 -0.008 0.000 0.949 817 S CB 0.300 63.495 63.200 -0.008 0.000 0.836 817 S HN 0.382 nan 8.310 nan 0.000 0.518 818 L N 1.047 122.271 121.223 0.002 0.000 2.322 818 L HA 0.840 5.180 4.340 -0.000 0.000 0.269 818 L C -1.444 175.434 176.870 0.013 0.000 1.012 818 L CA -1.098 53.746 54.840 0.006 0.000 0.815 818 L CB 1.882 43.944 42.059 0.006 0.000 1.295 818 L HN 0.364 nan 8.230 nan 0.000 0.438 819 L N 4.677 125.911 121.223 0.018 0.000 2.676 819 L HA 0.516 4.856 4.340 -0.000 0.000 0.262 819 L C -1.614 175.275 176.870 0.030 0.000 0.965 819 L CA -0.014 54.842 54.840 0.028 0.000 0.920 819 L CB 1.266 43.346 42.059 0.035 0.000 1.260 819 L HN 0.494 nan 8.230 nan 0.000 0.422 820 I N 5.716 126.304 120.570 0.029 0.000 2.304 820 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 820 I C -0.645 175.493 176.117 0.034 0.000 1.018 820 I CA -0.468 60.849 61.300 0.029 0.000 1.260 820 I CB 1.171 39.185 38.000 0.024 0.000 1.390 820 I HN 0.439 nan 8.210 nan 0.000 0.475 821 L N 6.217 127.462 121.223 0.038 0.000 2.283 821 L HA 0.255 4.595 4.340 -0.000 0.000 0.281 821 L C 0.141 177.034 176.870 0.039 0.000 1.033 821 L CA -0.148 54.716 54.840 0.040 0.000 0.848 821 L CB 0.703 42.788 42.059 0.044 0.000 1.226 821 L HN 0.464 nan 8.230 nan 0.000 0.429 822 D N 5.048 125.470 120.400 0.037 0.000 2.517 822 D HA 0.053 4.693 4.640 -0.000 0.000 0.220 822 D C 0.146 176.472 176.300 0.044 0.000 1.158 822 D CA -0.196 53.826 54.000 0.037 0.000 0.992 822 D CB 0.055 40.873 40.800 0.029 0.000 1.058 822 D HN 0.533 nan 8.370 nan 0.000 0.516 823 E N 2.770 123.002 120.200 0.055 0.000 4.395 823 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 823 E C -1.899 174.737 176.600 0.060 0.000 1.926 823 E CA 0.144 56.587 56.400 0.072 0.000 1.001 823 E CB 0.308 30.069 29.700 0.101 0.000 1.026 823 E HN 0.356 nan 8.360 nan 0.000 0.337 824 P HA 0.008 nan 4.420 nan 0.000 0.229 824 P C 0.458 177.779 177.300 0.034 0.000 1.160 824 P CA 0.179 63.300 63.100 0.035 0.000 0.855 824 P CB 0.436 32.150 31.700 0.024 0.000 0.898 825 T N 4.136 118.710 114.554 0.033 0.000 2.834 825 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 825 T C -2.193 172.550 174.700 0.072 0.000 0.966 825 T CA -1.449 60.666 62.100 0.025 0.000 1.141 825 T CB 0.070 68.927 68.868 -0.018 0.000 0.905 825 T HN 0.005 nan 8.240 nan 0.000 0.535 826 P HA 0.144 nan 4.420 nan 0.000 0.256 826 P C -0.732 176.702 177.300 0.224 0.000 1.689 826 P CA -0.469 62.707 63.100 0.128 0.000 1.124 826 P CB -0.494 31.254 31.700 0.080 0.000 1.766 827 Y N 3.514 123.883 120.300 0.116 0.000 2.987 827 Y HA -0.240 4.310 4.550 -0.000 0.000 0.177 827 Y C 0.133 176.038 175.900 0.009 0.000 1.560 827 Y CA -0.417 57.769 58.100 0.143 0.000 0.893 827 Y CB -2.082 36.450 38.460 0.120 0.000 1.372 827 Y HN 0.290 nan 8.280 nan 0.000 0.397 828 L N 1.160 122.364 121.223 -0.030 0.000 3.943 828 L HA -0.279 4.060 4.340 -0.000 0.000 0.529 828 L C 0.920 177.737 176.870 -0.089 0.000 1.173 828 L CA 1.635 56.402 54.840 -0.123 0.000 0.737 828 L CB -0.857 41.094 42.059 -0.179 0.000 1.321 828 L HN 0.665 nan 8.230 nan 0.000 0.794 829 D N -0.126 120.249 120.400 -0.041 0.000 2.398 829 D HA 0.091 4.731 4.640 -0.000 0.000 0.247 829 D C 0.835 177.110 176.300 -0.042 0.000 1.227 829 D CA -0.263 53.717 54.000 -0.032 0.000 0.980 829 D CB 1.167 41.962 40.800 -0.008 0.000 1.106 829 D HN 0.430 nan 8.370 nan 0.000 0.493 830 E N -0.012 120.167 120.200 -0.035 0.000 2.306 830 E HA -0.052 4.298 4.350 -0.000 0.000 0.201 830 E C 1.447 178.032 176.600 -0.026 0.000 0.874 830 E CA 0.044 56.424 56.400 -0.034 0.000 0.972 830 E CB 0.139 29.819 29.700 -0.034 0.000 0.957 830 E HN 0.619 nan 8.360 nan 0.000 0.492 831 E N 1.047 121.233 120.200 -0.023 0.000 2.023 831 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 831 E C 2.110 178.698 176.600 -0.020 0.000 1.003 831 E CA 1.251 57.638 56.400 -0.021 0.000 0.809 831 E CB 0.142 29.829 29.700 -0.022 0.000 0.755 831 E HN 0.043 nan 8.360 nan 0.000 0.449 832 R N 0.207 120.695 120.500 -0.020 0.000 2.061 832 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 832 R C 2.718 179.004 176.300 -0.022 0.000 1.140 832 R CA 1.179 57.267 56.100 -0.021 0.000 0.940 832 R CB -0.855 29.435 30.300 -0.016 0.000 0.839 832 R HN 0.209 nan 8.270 nan 0.000 0.429 833 R N 1.502 121.988 120.500 -0.024 0.000 2.159 833 R HA -0.253 4.087 4.340 -0.000 0.000 0.252 833 R C 2.379 178.667 176.300 -0.020 0.000 1.144 833 R CA 2.169 58.253 56.100 -0.026 0.000 0.961 833 R CB -0.314 29.965 30.300 -0.035 0.000 0.877 833 R HN 0.188 nan 8.270 nan 0.000 0.444 834 R N 0.589 121.078 120.500 -0.018 0.000 2.096 834 R HA -0.221 4.119 4.340 -0.000 0.000 0.229 834 R C 2.299 178.596 176.300 -0.006 0.000 1.134 834 R CA 2.301 58.394 56.100 -0.011 0.000 0.917 834 R CB -0.362 29.932 30.300 -0.011 0.000 0.832 834 R HN 0.040 nan 8.270 nan 0.000 0.430 835 K N 0.457 120.851 120.400 -0.009 0.000 2.144 835 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 835 K C 1.962 178.555 176.600 -0.011 0.000 1.047 835 K CA 1.718 58.000 56.287 -0.009 0.000 0.927 835 K CB -0.589 31.898 32.500 -0.021 0.000 0.716 835 K HN 0.259 nan 8.250 nan 0.000 0.454 836 L N 0.295 121.507 121.223 -0.018 0.000 2.027 836 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 836 L C 1.878 178.756 176.870 0.014 0.000 1.074 836 L CA 1.552 56.385 54.840 -0.012 0.000 0.745 836 L CB -0.416 41.634 42.059 -0.015 0.000 0.898 836 L HN 0.211 nan 8.230 nan 0.000 0.433 837 I N -0.547 120.028 120.570 0.009 0.000 2.423 837 I HA -0.268 3.902 4.170 -0.000 0.000 0.254 837 I C 2.121 178.258 176.117 0.034 0.000 1.151 837 I CA 1.479 62.789 61.300 0.016 0.000 1.421 837 I CB -1.709 36.294 38.000 0.005 0.000 1.079 837 I HN 0.367 nan 8.210 nan 0.000 0.431 838 T N 1.125 115.702 114.554 0.039 0.000 2.706 838 T HA 0.033 4.383 4.350 -0.000 0.000 0.255 838 T C 2.101 176.867 174.700 0.110 0.000 1.048 838 T CA 0.725 62.862 62.100 0.061 0.000 1.153 838 T CB -0.242 68.658 68.868 0.053 0.000 0.865 838 T HN 0.156 nan 8.240 nan 0.000 0.414 839 I N 0.891 121.534 120.570 0.121 0.000 2.300 839 I HA -0.280 3.890 4.170 -0.000 0.000 0.252 839 I C 2.517 178.788 176.117 0.256 0.000 1.119 839 I CA 1.361 62.801 61.300 0.233 0.000 1.384 839 I CB -0.312 37.711 38.000 0.039 0.000 1.062 839 I HN 0.279 nan 8.210 nan 0.000 0.426 840 M N 0.326 120.011 119.600 0.141 0.000 2.059 840 M HA -0.238 4.242 4.480 -0.000 0.000 0.259 840 M C 2.102 178.461 176.300 0.098 0.000 1.072 840 M CA 1.993 57.359 55.300 0.110 0.000 1.117 840 M CB -0.065 32.571 32.600 0.060 0.000 1.320 840 M HN 0.097 nan 8.290 nan 0.000 0.408 841 E N -0.928 119.321 120.200 0.082 0.000 2.230 841 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 841 E C 1.706 178.352 176.600 0.077 0.000 0.987 841 E CA 0.653 57.089 56.400 0.061 0.000 0.841 841 E CB 0.135 29.859 29.700 0.040 0.000 0.783 841 E HN 0.483 nan 8.360 nan 0.000 0.481 842 R N -1.135 119.439 120.500 0.123 0.000 2.334 842 R HA 0.069 4.409 4.340 -0.000 0.000 0.216 842 R C 0.807 177.233 176.300 0.210 0.000 0.905 842 R CA 0.330 56.510 56.100 0.133 0.000 1.064 842 R CB 0.426 30.801 30.300 0.124 0.000 1.046 842 R HN 0.170 nan 8.270 nan 0.000 0.508 843 Y N -1.197 119.152 120.300 0.082 0.000 3.006 843 Y HA 0.207 4.757 4.550 0.000 0.000 0.236 843 Y C 1.305 177.253 175.900 0.080 0.000 1.088 843 Y CA -0.117 58.023 58.100 0.066 0.000 1.307 843 Y CB 0.047 38.569 38.460 0.103 0.000 1.445 843 Y HN -0.191 nan 8.280 nan 0.000 0.433 844 L N 0.918 122.162 121.223 0.036 0.000 2.141 844 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 844 L C 2.068 178.888 176.870 -0.083 0.000 1.094 844 L CA 1.542 56.347 54.840 -0.059 0.000 0.763 844 L CB -0.295 41.824 42.059 0.100 0.000 0.908 844 L HN 0.174 nan 8.230 nan 0.000 0.437 845 K N 0.208 120.586 120.400 -0.037 0.000 2.280 845 K HA -0.237 4.083 4.320 -0.000 0.000 0.202 845 K C 2.074 178.634 176.600 -0.067 0.000 1.047 845 K CA 0.994 57.261 56.287 -0.033 0.000 0.942 845 K CB -0.006 32.486 32.500 -0.013 0.000 0.739 845 K HN 0.219 nan 8.250 nan 0.000 0.457 846 K N 1.301 121.624 120.400 -0.127 0.000 2.074 846 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 846 K C 0.525 177.045 176.600 -0.133 0.000 1.048 846 K CA 0.969 57.165 56.287 -0.152 0.000 0.926 846 K CB -0.145 32.189 32.500 -0.277 0.000 0.713 846 K HN 0.054 nan 8.250 nan 0.000 0.444 847 I N 2.379 122.859 120.570 -0.151 0.000 2.752 847 I HA -0.047 4.123 4.170 -0.000 0.000 0.287 847 I C -1.521 174.568 176.117 -0.047 0.000 1.188 847 I CA -1.509 59.734 61.300 -0.096 0.000 1.427 847 I CB 0.759 38.712 38.000 -0.079 0.000 1.365 847 I HN 0.116 nan 8.210 nan 0.000 0.585 848 P HA -0.204 nan 4.420 nan 0.000 0.214 848 P C -0.288 177.012 177.300 0.000 0.000 1.169 848 P CA 1.361 64.454 63.100 -0.013 0.000 0.908 848 P CB 0.144 31.837 31.700 -0.012 0.000 0.791 849 Q N -0.695 119.106 119.800 0.001 0.000 2.275 849 Q HA 0.439 4.779 4.340 -0.000 0.000 0.258 849 Q C -2.065 173.945 176.000 0.016 0.000 0.960 849 Q CA -0.568 55.243 55.803 0.014 0.000 0.801 849 Q CB 1.554 30.299 28.738 0.011 0.000 1.302 849 Q HN -0.231 nan 8.270 nan 0.000 0.433 850 V N 5.139 125.068 119.914 0.025 0.000 2.487 850 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 850 V C -0.166 175.950 176.094 0.036 0.000 1.028 850 V CA -0.633 61.684 62.300 0.028 0.000 0.860 850 V CB 1.690 33.530 31.823 0.028 0.000 0.991 850 V HN 0.781 nan 8.190 nan 0.000 0.427 851 I N 5.665 126.256 120.570 0.034 0.000 2.361 851 I HA 0.281 4.451 4.170 -0.000 0.000 0.282 851 I C -0.577 175.563 176.117 0.037 0.000 1.075 851 I CA -0.458 60.863 61.300 0.035 0.000 1.205 851 I CB 1.247 39.264 38.000 0.028 0.000 1.406 851 I HN 0.403 nan 8.210 nan 0.000 0.481 852 L N 8.083 129.330 121.223 0.040 0.000 2.305 852 L HA 0.435 4.775 4.340 -0.000 0.000 0.281 852 L C -0.410 176.485 176.870 0.041 0.000 1.085 852 L CA -0.068 54.796 54.840 0.039 0.000 0.813 852 L CB 1.475 43.556 42.059 0.036 0.000 1.157 852 L HN 0.230 nan 8.230 nan 0.000 0.436 853 V N 5.196 125.137 119.914 0.044 0.000 2.325 853 V HA 0.624 4.744 4.120 -0.000 0.000 0.280 853 V C -0.215 175.920 176.094 0.069 0.000 1.016 853 V CA -0.111 62.220 62.300 0.052 0.000 0.818 853 V CB 1.081 32.932 31.823 0.047 0.000 1.019 853 V HN 0.916 nan 8.190 nan 0.000 0.434 854 S N 2.827 118.571 115.700 0.073 0.000 2.588 854 S HA 0.493 4.963 4.470 -0.000 0.000 0.275 854 S C -0.046 174.622 174.600 0.115 0.000 1.130 854 S CA -0.638 57.620 58.200 0.096 0.000 0.855 854 S CB 1.447 64.661 63.200 0.024 0.000 1.116 854 S HN 0.901 nan 8.310 nan 0.000 0.472 855 H N 1.452 120.548 119.070 0.044 0.000 2.488 855 H HA 0.348 4.904 4.556 -0.000 0.000 0.294 855 H C -0.691 174.669 175.328 0.054 0.000 1.088 855 H CA -0.337 55.741 56.048 0.050 0.000 1.086 855 H CB -0.284 29.517 29.762 0.064 0.000 1.569 855 H HN 0.425 nan 8.280 nan 0.000 0.548 856 D N 2.037 122.291 120.400 -0.243 0.000 2.485 856 D HA 0.059 4.699 4.640 -0.000 0.000 0.256 856 D C 0.909 177.158 176.300 -0.086 0.000 1.141 856 D CA -0.349 53.524 54.000 -0.212 0.000 0.942 856 D CB 0.689 41.350 40.800 -0.231 0.000 1.003 856 D HN 0.059 nan 8.370 nan 0.000 0.507 857 E N 1.789 121.962 120.200 -0.045 0.000 2.245 857 E HA -0.301 4.049 4.350 -0.000 0.000 0.217 857 E C 1.323 177.907 176.600 -0.027 0.000 1.069 857 E CA 1.227 57.615 56.400 -0.020 0.000 0.877 857 E CB 0.139 29.833 29.700 -0.011 0.000 0.757 857 E HN 0.608 nan 8.360 nan 0.000 0.464 858 E N 0.519 120.695 120.200 -0.040 0.000 2.119 858 E HA -0.227 4.123 4.350 -0.000 0.000 0.221 858 E C 2.421 179.005 176.600 -0.026 0.000 1.062 858 E CA 1.160 57.539 56.400 -0.035 0.000 0.894 858 E CB -0.726 28.947 29.700 -0.045 0.000 0.785 858 E HN 0.378 nan 8.360 nan 0.000 0.472 859 L N 0.875 122.081 121.223 -0.029 0.000 2.270 859 L HA -0.227 4.113 4.340 -0.000 0.000 0.217 859 L C 2.583 179.446 176.870 -0.011 0.000 1.107 859 L CA 1.267 56.097 54.840 -0.018 0.000 0.772 859 L CB -0.582 41.467 42.059 -0.016 0.000 0.902 859 L HN 0.175 nan 8.230 nan 0.000 0.439 860 K N 0.263 120.657 120.400 -0.011 0.000 2.293 860 K HA -0.243 4.077 4.320 -0.000 0.000 0.204 860 K C 0.805 177.398 176.600 -0.012 0.000 1.045 860 K CA 1.851 58.134 56.287 -0.007 0.000 0.933 860 K CB 0.016 32.514 32.500 -0.004 0.000 0.736 860 K HN 0.314 nan 8.250 nan 0.000 0.463 861 D N -1.341 119.051 120.400 -0.014 0.000 2.369 861 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 861 D C 0.772 177.060 176.300 -0.020 0.000 1.077 861 D CA 0.390 54.380 54.000 -0.018 0.000 0.842 861 D CB 0.894 41.685 40.800 -0.015 0.000 0.947 861 D HN 0.305 nan 8.370 nan 0.000 0.509 862 A N 0.059 122.869 122.820 -0.016 0.000 2.035 862 A HA 0.529 4.849 4.320 -0.000 0.000 0.208 862 A C 1.327 178.899 177.584 -0.021 0.000 1.206 862 A CA 0.273 52.302 52.037 -0.013 0.000 0.773 862 A CB 0.100 19.100 19.000 0.000 0.000 0.878 862 A HN 0.154 nan 8.150 nan 0.000 0.469 863 A N 0.604 123.410 122.820 -0.022 0.000 2.425 863 A HA 0.377 4.697 4.320 -0.000 0.000 0.249 863 A C 0.494 178.028 177.584 -0.084 0.000 1.084 863 A CA 0.030 52.050 52.037 -0.029 0.000 0.781 863 A CB 0.193 19.190 19.000 -0.004 0.000 1.019 863 A HN 0.339 nan 8.150 nan 0.000 0.490 864 D N 0.374 120.694 120.400 -0.134 0.000 2.097 864 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 864 D C -0.029 175.908 176.300 -0.605 0.000 0.984 864 D CA 1.536 55.318 54.000 -0.364 0.000 0.826 864 D CB -0.045 40.522 40.800 -0.387 0.000 0.973 864 D HN 0.675 nan 8.370 nan 0.000 0.460 865 H N -0.024 119.049 119.070 0.006 0.000 2.800 865 H HA 0.369 4.925 4.556 -0.000 0.000 0.322 865 H C -0.590 174.742 175.328 0.008 0.000 0.979 865 H CA -0.477 55.574 56.048 0.006 0.000 1.277 865 H CB 1.676 31.441 29.762 0.005 0.000 1.484 865 H HN -0.221 nan 8.280 nan 0.000 0.512 866 V N 5.744 125.709 119.914 0.085 0.000 2.432 866 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 866 V C 0.594 176.727 176.094 0.065 0.000 1.043 866 V CA -0.216 62.118 62.300 0.057 0.000 0.925 866 V CB 1.073 32.913 31.823 0.029 0.000 0.985 866 V HN 0.634 nan 8.190 nan 0.000 0.466 867 I N 5.809 126.412 120.570 0.055 0.000 2.521 867 I HA 0.384 4.554 4.170 -0.000 0.000 0.277 867 I C 0.133 176.271 176.117 0.036 0.000 1.054 867 I CA -0.409 60.917 61.300 0.044 0.000 1.117 867 I CB 1.141 39.166 38.000 0.041 0.000 1.217 867 I HN 0.574 nan 8.210 nan 0.000 0.469 868 R N 7.272 127.791 120.500 0.032 0.000 2.298 868 R HA 0.593 4.933 4.340 -0.000 0.000 0.310 868 R C -1.044 175.272 176.300 0.026 0.000 1.068 868 R CA -0.128 55.990 56.100 0.030 0.000 0.957 868 R CB 0.842 31.159 30.300 0.027 0.000 1.003 868 R HN 0.546 nan 8.270 nan 0.000 0.454 869 I N 2.201 122.787 120.570 0.027 0.000 2.863 869 I HA 0.386 4.556 4.170 -0.000 0.000 0.311 869 I C -0.440 175.691 176.117 0.024 0.000 1.026 869 I CA -0.783 60.531 61.300 0.023 0.000 1.077 869 I CB 2.237 40.250 38.000 0.022 0.000 1.262 869 I HN 0.794 nan 8.210 nan 0.000 0.461 870 S N 3.296 119.007 115.700 0.019 0.000 2.560 870 S HA 0.313 4.783 4.470 -0.000 0.000 0.283 870 S C -1.175 173.433 174.600 0.013 0.000 1.141 870 S CA -0.803 57.408 58.200 0.018 0.000 0.902 870 S CB 1.325 64.537 63.200 0.019 0.000 1.104 870 S HN 0.476 nan 8.310 nan 0.000 0.454 871 L N 2.418 123.647 121.223 0.011 0.000 2.462 871 L HA 0.436 4.776 4.340 -0.000 0.000 0.283 871 L C 0.338 177.212 176.870 0.008 0.000 1.166 871 L CA 0.685 55.530 54.840 0.007 0.000 0.964 871 L CB -0.337 41.725 42.059 0.005 0.000 1.294 871 L HN 0.879 nan 8.230 nan 0.000 0.449 872 E N 4.583 124.787 120.200 0.007 0.000 2.073 872 E HA 0.169 4.519 4.350 -0.000 0.000 0.269 872 E C -0.212 176.391 176.600 0.005 0.000 0.917 872 E CA -0.598 55.806 56.400 0.007 0.000 0.757 872 E CB 0.304 30.009 29.700 0.008 0.000 1.111 872 E HN 0.616 nan 8.360 nan 0.000 0.410 873 N N 4.292 122.995 118.700 0.004 0.000 2.610 873 N HA -0.232 4.508 4.740 -0.000 0.000 0.271 873 N C 0.505 176.017 175.510 0.003 0.000 1.146 873 N CA 1.612 54.664 53.050 0.003 0.000 0.711 873 N CB -1.143 37.346 38.487 0.003 0.000 0.883 873 N HN 0.946 nan 8.380 nan 0.000 0.548 874 G N 0.388 109.189 108.800 0.002 0.000 4.861 874 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.226 874 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.226 874 G C 0.357 175.258 174.900 0.002 0.000 1.350 874 G CA 1.477 46.578 45.100 0.001 0.000 1.018 874 G HN 1.978 nan 8.290 nan 0.000 0.712 875 S N 0.886 116.587 115.700 0.002 0.000 2.576 875 S HA 0.626 5.096 4.470 -0.000 0.000 0.276 875 S C 0.254 174.856 174.600 0.004 0.000 1.339 875 S CA 0.502 58.703 58.200 0.003 0.000 1.039 875 S CB 1.760 64.961 63.200 0.003 0.000 0.902 875 S HN 1.090 nan 8.310 nan 0.000 0.516 876 S N 1.669 117.371 115.700 0.004 0.000 2.562 876 S HA 0.407 4.877 4.470 -0.000 0.000 0.275 876 S C -0.096 174.508 174.600 0.007 0.000 1.281 876 S CA -0.808 57.395 58.200 0.006 0.000 1.045 876 S CB 0.638 63.842 63.200 0.006 0.000 0.962 876 S HN 0.762 nan 8.310 nan 0.000 0.503 877 K N 1.828 122.234 120.400 0.008 0.000 2.324 877 K HA 0.559 4.879 4.320 -0.000 0.000 0.253 877 K C -1.650 174.957 176.600 0.011 0.000 0.932 877 K CA -0.646 55.646 56.287 0.009 0.000 0.799 877 K CB 1.231 33.736 32.500 0.009 0.000 1.154 877 K HN 0.407 nan 8.250 nan 0.000 0.425 878 V N 3.882 123.802 119.914 0.010 0.000 2.347 878 V HA 0.242 4.362 4.120 -0.000 0.000 0.280 878 V C -0.411 175.690 176.094 0.012 0.000 1.021 878 V CA -0.609 61.698 62.300 0.012 0.000 0.847 878 V CB 1.113 32.942 31.823 0.010 0.000 0.990 878 V HN 0.812 nan 8.190 nan 0.000 0.444 879 E N 4.765 124.975 120.200 0.016 0.000 2.129 879 E HA 0.492 4.842 4.350 -0.000 0.000 0.268 879 E C -0.958 175.654 176.600 0.020 0.000 0.900 879 E CA -0.427 55.982 56.400 0.016 0.000 0.755 879 E CB 2.161 31.870 29.700 0.016 0.000 1.117 879 E HN 0.460 nan 8.360 nan 0.000 0.410 880 V N 4.122 124.048 119.914 0.020 0.000 3.264 880 V HA 0.104 4.224 4.120 -0.000 0.000 0.304 880 V C 0.524 176.636 176.094 0.030 0.000 1.086 880 V CA 0.283 62.599 62.300 0.027 0.000 1.090 880 V CB 1.696 33.533 31.823 0.024 0.000 1.112 880 V HN 0.783 nan 8.190 nan 0.000 0.472 881 V N 1.591 121.529 119.914 0.041 0.000 3.180 881 V HA 0.306 4.426 4.120 -0.000 0.000 0.246 881 V C 0.094 176.214 176.094 0.045 0.000 1.545 881 V CA 0.790 63.111 62.300 0.036 0.000 1.138 881 V CB 0.651 32.492 31.823 0.030 0.000 0.978 881 V HN 1.007 nan 8.190 nan 0.000 0.437 882 S N 0.000 115.745 115.700 0.076 0.000 2.498 882 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 882 S CA 0.000 58.263 58.200 0.105 0.000 1.107 882 S CB 0.000 63.221 63.200 0.036 0.000 0.593 882 S HN 0.000 nan 8.310 nan 0.000 0.517