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 2a74_1_B DATA FIRST_RESID 730 DATA SEQUENCE DEDIIAEENI VSRSEFPESW LWNVEDLKEP PKNGISTKLM NIFLKDSITT DATA SEQUENCE WEILAVSMSD KKGICVADPF EVTVMQDFFI DLRLPYSVVR NEQVEIRAVL DATA SEQUENCE YNYRQNQELK VRVELLHNPA FCSLATTKRR HQQTVTIPPK SSLSVPYVIV DATA SEQUENCE PLKTGLQEVE VKAAVYHHFI SDGVRKSLKV VPE 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 730 D HA 0.000 nan 4.640 nan 0.000 0.175 730 D C 0.000 176.346 176.300 0.076 0.000 2.045 730 D CA 0.000 54.048 54.000 0.080 0.000 0.868 730 D CB 0.000 40.922 40.800 0.203 0.000 0.688 731 E N 1.060 121.336 120.200 0.126 0.000 2.328 731 E HA 0.334 4.684 4.350 0.000 0.000 0.265 731 E C -0.418 176.277 176.600 0.158 0.000 1.057 731 E CA 0.136 56.613 56.400 0.128 0.000 0.916 731 E CB 0.116 29.898 29.700 0.136 0.000 0.993 731 E HN 0.344 nan 8.360 nan 0.000 0.446 732 D N 1.973 122.427 120.400 0.089 0.000 2.813 732 D HA -0.151 4.489 4.640 0.000 0.000 0.241 732 D C -1.187 175.067 176.300 -0.077 0.000 1.071 732 D CA 0.415 54.467 54.000 0.085 0.000 0.747 732 D CB -0.777 40.171 40.800 0.246 0.000 1.077 732 D HN 0.621 nan 8.370 nan 0.000 0.436 733 I N 0.527 121.007 120.570 -0.151 0.000 2.753 733 I HA 0.272 4.442 4.170 0.000 0.000 0.291 733 I C -0.148 175.831 176.117 -0.230 0.000 1.425 733 I CA -0.886 60.222 61.300 -0.320 0.000 1.039 733 I CB 1.469 39.054 38.000 -0.691 0.000 1.349 733 I HN -0.049 nan 8.210 nan 0.000 0.430 734 I N 6.061 126.476 120.570 -0.259 0.000 2.752 734 I HA 0.071 4.241 4.170 0.000 0.000 0.289 734 I C 0.988 177.003 176.117 -0.170 0.000 1.197 734 I CA 0.271 61.435 61.300 -0.227 0.000 1.432 734 I CB 0.697 38.502 38.000 -0.325 0.000 1.359 734 I HN 0.642 nan 8.210 nan 0.000 0.571 735 A N 6.230 128.984 122.820 -0.110 0.000 2.407 735 A HA 0.067 4.387 4.320 0.000 0.000 0.248 735 A C 1.408 178.951 177.584 -0.068 0.000 1.082 735 A CA -0.361 51.630 52.037 -0.077 0.000 0.785 735 A CB 0.529 19.503 19.000 -0.042 0.000 1.020 735 A HN 0.878 nan 8.150 nan 0.000 0.489 736 E N 1.102 121.269 120.200 -0.054 0.000 2.097 736 E HA -0.251 4.099 4.350 0.000 0.000 0.196 736 E C 1.218 177.802 176.600 -0.026 0.000 1.000 736 E CA 2.230 58.607 56.400 -0.039 0.000 0.804 736 E CB 0.003 29.688 29.700 -0.026 0.000 0.740 736 E HN 0.820 nan 8.360 nan 0.000 0.454 737 E N 0.076 120.265 120.200 -0.019 0.000 2.347 737 E HA -0.052 4.298 4.350 0.000 0.000 0.196 737 E C 1.452 178.046 176.600 -0.009 0.000 1.008 737 E CA 0.863 57.258 56.400 -0.009 0.000 0.852 737 E CB -0.212 29.486 29.700 -0.003 0.000 0.783 737 E HN 0.398 nan 8.360 nan 0.000 0.505 738 N N 0.016 118.705 118.700 -0.019 0.000 2.412 738 N HA 0.106 4.846 4.740 0.000 0.000 0.184 738 N C -0.329 175.167 175.510 -0.024 0.000 1.101 738 N CA -0.064 52.977 53.050 -0.016 0.000 0.881 738 N CB 0.346 38.819 38.487 -0.023 0.000 0.969 738 N HN 0.096 nan 8.380 nan 0.000 0.459 739 I N 1.719 122.273 120.570 -0.028 0.000 2.325 739 I HA 0.111 4.281 4.170 0.000 0.000 0.291 739 I C -0.389 175.729 176.117 0.001 0.000 1.019 739 I CA -0.579 60.710 61.300 -0.018 0.000 1.302 739 I CB 1.276 39.264 38.000 -0.019 0.000 1.401 739 I HN -0.227 nan 8.210 nan 0.000 0.485 740 V N 5.890 125.810 119.914 0.010 0.000 2.348 740 V HA 0.165 4.285 4.120 0.000 0.000 0.270 740 V C 0.531 176.636 176.094 0.019 0.000 1.037 740 V CA -0.397 61.910 62.300 0.012 0.000 0.872 740 V CB 0.876 32.706 31.823 0.011 0.000 1.002 740 V HN 0.751 nan 8.190 nan 0.000 0.464 741 S N 5.115 120.827 115.700 0.020 0.000 2.562 741 S HA 0.273 4.743 4.470 0.000 0.000 0.281 741 S C 0.551 175.168 174.600 0.027 0.000 1.333 741 S CA -0.429 57.795 58.200 0.039 0.000 1.052 741 S CB 0.312 63.538 63.200 0.044 0.000 0.884 741 S HN 0.644 nan 8.310 nan 0.000 0.506 742 R N 1.399 121.938 120.500 0.066 0.000 2.537 742 R HA 0.141 4.481 4.340 0.000 0.000 0.280 742 R C 1.008 177.250 176.300 -0.097 0.000 1.058 742 R CA 0.234 56.335 56.100 0.002 0.000 1.057 742 R CB 0.385 30.776 30.300 0.151 0.000 0.973 742 R HN 0.829 nan 8.270 nan 0.000 0.438 743 S N 0.329 115.748 115.700 -0.467 0.000 2.617 743 S HA 0.038 4.508 4.470 0.000 0.000 0.278 743 S C -0.144 173.987 174.600 -0.782 0.000 1.082 743 S CA -0.617 57.305 58.200 -0.464 0.000 1.228 743 S CB 0.473 63.574 63.200 -0.164 0.000 1.130 743 S HN 0.594 nan 8.310 nan 0.000 0.621 744 E N 1.447 121.098 120.200 -0.915 0.000 1.993 744 E HA 0.329 4.679 4.350 0.000 0.000 0.271 744 E C -1.517 174.703 176.600 -0.633 0.000 1.008 744 E CA -0.321 55.718 56.400 -0.602 0.000 0.814 744 E CB 0.259 29.718 29.700 -0.402 0.000 1.098 744 E HN 0.441 nan 8.360 nan 0.000 0.407 745 F N 3.059 123.019 119.950 0.017 0.000 2.679 745 F HA 0.228 4.755 4.527 0.000 0.000 0.354 745 F C -1.824 174.047 175.800 0.118 0.000 1.423 745 F CA -2.236 55.809 58.000 0.075 0.000 1.141 745 F CB 0.243 39.272 39.000 0.048 0.000 1.168 745 F HN 0.226 nan 8.300 nan 0.000 0.530 746 P HA 0.174 nan 4.420 nan 0.000 0.274 746 P C 0.365 177.908 177.300 0.406 0.000 1.231 746 P CA -0.031 63.215 63.100 0.244 0.000 0.790 746 P CB 1.581 33.365 31.700 0.140 0.000 0.951 747 E N 0.127 120.515 120.200 0.314 0.000 2.216 747 E HA -0.001 4.349 4.350 0.000 0.000 0.192 747 E C 0.529 177.390 176.600 0.434 0.000 0.988 747 E CA 0.619 57.212 56.400 0.321 0.000 0.834 747 E CB 0.151 29.958 29.700 0.178 0.000 0.772 747 E HN 0.611 nan 8.360 nan 0.000 0.479 748 S N -0.490 115.443 115.700 0.388 0.000 2.556 748 S HA 0.589 5.059 4.470 0.000 0.000 0.271 748 S C -1.171 173.675 174.600 0.409 0.000 1.135 748 S CA -1.141 57.281 58.200 0.370 0.000 0.858 748 S CB 1.638 64.945 63.200 0.179 0.000 1.114 748 S HN 0.332 nan 8.310 nan 0.000 0.468 749 W N -0.008 121.312 121.300 0.032 0.000 2.894 749 W HA 0.646 5.306 4.660 0.000 0.000 0.424 749 W C -0.633 175.920 176.519 0.056 0.000 1.072 749 W CA -1.111 56.233 57.345 -0.002 0.000 1.194 749 W CB -0.411 28.975 29.460 -0.123 0.000 1.471 749 W HN 1.166 nan 8.180 nan 0.000 0.608 750 L N 1.290 122.591 121.223 0.130 0.000 3.843 750 L HA -0.225 4.115 4.340 0.000 0.000 0.411 750 L C 0.148 177.048 176.870 0.050 0.000 1.205 750 L CA 0.409 55.203 54.840 -0.075 0.000 0.945 750 L CB -1.138 40.580 42.059 -0.568 0.000 1.929 750 L HN 0.564 nan 8.230 nan 0.000 0.934 751 W N 2.706 123.982 121.300 -0.039 0.000 2.110 751 W HA 0.231 4.891 4.660 0.000 0.000 0.450 751 W C 0.357 176.866 176.519 -0.016 0.000 0.893 751 W CA -0.312 57.017 57.345 -0.026 0.000 1.688 751 W CB 0.054 29.517 29.460 0.006 0.000 1.779 751 W HN 0.325 nan 8.180 nan 0.000 0.300 752 N N 2.598 121.212 118.700 -0.142 0.000 2.240 752 N HA 0.395 5.136 4.740 0.000 0.000 0.302 752 N C -1.457 173.924 175.510 -0.215 0.000 1.106 752 N CA -0.493 52.480 53.050 -0.129 0.000 0.778 752 N CB 2.893 41.347 38.487 -0.055 0.000 1.431 752 N HN -0.116 nan 8.380 nan 0.000 0.479 753 V N 2.035 121.855 119.914 -0.158 0.000 2.448 753 V HA 0.476 4.596 4.120 0.000 0.000 0.295 753 V C -0.623 175.415 176.094 -0.092 0.000 1.025 753 V CA -0.599 61.612 62.300 -0.148 0.000 0.859 753 V CB 1.747 33.488 31.823 -0.137 0.000 0.988 753 V HN 0.551 nan 8.190 nan 0.000 0.431 754 E N 2.312 122.460 120.200 -0.087 0.000 2.290 754 E HA 0.397 4.747 4.350 0.000 0.000 0.274 754 E C -1.707 174.858 176.600 -0.058 0.000 0.889 754 E CA -0.766 55.597 56.400 -0.062 0.000 0.760 754 E CB 2.503 32.170 29.700 -0.055 0.000 1.206 754 E HN 0.618 nan 8.360 nan 0.000 0.419 755 D N 2.149 122.521 120.400 -0.046 0.000 2.256 755 D HA 0.208 4.848 4.640 0.000 0.000 0.250 755 D C 0.313 176.591 176.300 -0.038 0.000 1.093 755 D CA -0.313 53.662 54.000 -0.041 0.000 0.882 755 D CB 1.396 42.175 40.800 -0.034 0.000 1.185 755 D HN 0.275 nan 8.370 nan 0.000 0.437 756 L N 2.655 123.855 121.223 -0.038 0.000 2.384 756 L HA 0.110 4.450 4.340 0.000 0.000 0.258 756 L C 1.314 178.166 176.870 -0.030 0.000 1.266 756 L CA 0.224 55.042 54.840 -0.036 0.000 1.162 756 L CB -0.052 41.983 42.059 -0.039 0.000 1.375 756 L HN 0.146 nan 8.230 nan 0.000 0.420 757 K N 0.309 120.694 120.400 -0.026 0.000 2.387 757 K HA 0.130 4.450 4.320 0.000 0.000 0.203 757 K C 0.041 176.629 176.600 -0.020 0.000 1.030 757 K CA -0.272 56.002 56.287 -0.022 0.000 1.099 757 K CB 0.590 33.078 32.500 -0.020 0.000 0.863 757 K HN 0.326 nan 8.250 nan 0.000 0.529 758 E N 2.038 122.225 120.200 -0.022 0.000 2.442 758 E HA -0.016 4.334 4.350 0.000 0.000 0.262 758 E C -2.499 174.090 176.600 -0.018 0.000 1.004 758 E CA -1.538 54.850 56.400 -0.020 0.000 0.928 758 E CB -0.079 29.607 29.700 -0.023 0.000 0.937 758 E HN -0.086 nan 8.360 nan 0.000 0.446 759 P HA -0.037 nan 4.420 nan 0.000 0.256 759 P C -2.336 174.955 177.300 -0.016 0.000 1.173 759 P CA -0.473 62.618 63.100 -0.015 0.000 0.768 759 P CB -0.210 31.482 31.700 -0.013 0.000 0.758 760 P HA 0.319 nan 4.420 nan 0.000 0.279 760 P C -0.831 176.459 177.300 -0.015 0.000 1.252 760 P CA -0.414 62.676 63.100 -0.017 0.000 0.811 760 P CB 1.398 33.088 31.700 -0.017 0.000 1.035 761 K N 1.324 121.714 120.400 -0.016 0.000 2.426 761 K HA 0.287 4.607 4.320 0.000 0.000 0.254 761 K C -0.358 176.234 176.600 -0.015 0.000 0.936 761 K CA -0.690 55.588 56.287 -0.014 0.000 0.801 761 K CB 0.982 33.474 32.500 -0.014 0.000 1.139 761 K HN 0.340 nan 8.250 nan 0.000 0.424 762 N N 1.599 120.291 118.700 -0.013 0.000 2.716 762 N HA -0.272 4.468 4.740 0.000 0.000 0.250 762 N C 0.577 176.079 175.510 -0.014 0.000 1.033 762 N CA 0.788 53.830 53.050 -0.012 0.000 0.727 762 N CB -0.888 37.592 38.487 -0.012 0.000 0.950 762 N HN 1.110 nan 8.380 nan 0.000 0.541 763 G N -1.895 106.896 108.800 -0.014 0.000 2.176 763 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 763 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 763 G C 0.003 174.892 174.900 -0.018 0.000 0.979 763 G CA 0.322 45.413 45.100 -0.015 0.000 0.641 763 G HN 0.405 nan 8.290 nan 0.000 0.530 764 I N 1.686 122.244 120.570 -0.019 0.000 2.378 764 I HA 0.519 4.689 4.170 0.000 0.000 0.291 764 I C 0.154 176.257 176.117 -0.024 0.000 0.992 764 I CA -0.437 60.849 61.300 -0.023 0.000 1.154 764 I CB 1.576 39.561 38.000 -0.024 0.000 1.315 764 I HN 0.027 nan 8.210 nan 0.000 0.448 765 S N 4.090 119.773 115.700 -0.028 0.000 2.489 765 S HA 0.552 5.022 4.470 0.000 0.000 0.291 765 S C 0.030 174.610 174.600 -0.035 0.000 1.151 765 S CA -0.434 57.749 58.200 -0.029 0.000 1.082 765 S CB 1.548 64.731 63.200 -0.028 0.000 1.019 765 S HN 0.571 nan 8.310 nan 0.000 0.492 766 T N 3.318 117.851 114.554 -0.035 0.000 2.770 766 T HA 0.400 4.750 4.350 0.000 0.000 0.283 766 T C -0.410 174.266 174.700 -0.040 0.000 0.988 766 T CA -0.635 61.441 62.100 -0.041 0.000 0.957 766 T CB 0.885 69.730 68.868 -0.039 0.000 0.930 766 T HN 0.431 nan 8.240 nan 0.000 0.443 767 K N 3.949 124.321 120.400 -0.048 0.000 2.244 767 K HA 0.578 4.898 4.320 0.000 0.000 0.260 767 K C -1.127 175.443 176.600 -0.049 0.000 0.951 767 K CA -0.762 55.498 56.287 -0.044 0.000 0.826 767 K CB 0.850 33.322 32.500 -0.046 0.000 1.108 767 K HN 0.511 nan 8.250 nan 0.000 0.433 768 L N 5.402 126.601 121.223 -0.039 0.000 2.296 768 L HA 0.475 4.815 4.340 0.000 0.000 0.286 768 L C -0.303 176.550 176.870 -0.028 0.000 1.023 768 L CA -0.588 54.229 54.840 -0.038 0.000 0.812 768 L CB 1.484 43.523 42.059 -0.032 0.000 1.223 768 L HN 0.575 nan 8.230 nan 0.000 0.421 769 M N 3.926 123.509 119.600 -0.028 0.000 2.134 769 M HA 0.267 4.747 4.480 0.000 0.000 0.310 769 M C -0.413 175.885 176.300 -0.003 0.000 0.966 769 M CA -0.282 55.012 55.300 -0.010 0.000 0.922 769 M CB 1.902 34.495 32.600 -0.013 0.000 1.537 769 M HN 0.527 nan 8.290 nan 0.000 0.424 770 N N 5.477 124.180 118.700 0.004 0.000 2.420 770 N HA 0.345 5.085 4.740 0.000 0.000 0.262 770 N C -1.252 174.277 175.510 0.032 0.000 1.144 770 N CA -0.087 52.950 53.050 -0.022 0.000 0.952 770 N CB 0.709 39.166 38.487 -0.051 0.000 1.081 770 N HN 0.660 nan 8.380 nan 0.000 0.480 771 I N 0.450 121.038 120.570 0.029 0.000 2.562 771 I HA 0.480 4.650 4.170 0.000 0.000 0.301 771 I C -1.020 175.137 176.117 0.066 0.000 1.003 771 I CA -0.986 60.419 61.300 0.176 0.000 1.127 771 I CB 1.235 39.382 38.000 0.243 0.000 1.304 771 I HN 0.207 nan 8.210 nan 0.000 0.446 772 F N 5.289 125.283 119.950 0.073 0.000 2.371 772 F HA 0.466 4.993 4.527 0.000 0.000 0.363 772 F C 0.179 175.862 175.800 -0.195 0.000 1.122 772 F CA -0.681 57.291 58.000 -0.046 0.000 1.129 772 F CB 1.179 40.121 39.000 -0.096 0.000 1.173 772 F HN 0.294 nan 8.300 nan 0.000 0.489 773 L N 4.930 126.148 121.223 -0.008 0.000 2.485 773 L HA 0.068 4.408 4.340 0.000 0.000 0.275 773 L C 0.824 177.506 176.870 -0.314 0.000 1.207 773 L CA -0.369 54.383 54.840 -0.145 0.000 0.855 773 L CB 0.130 42.228 42.059 0.064 0.000 1.114 773 L HN 0.502 nan 8.230 nan 0.000 0.485 774 K N 1.561 121.603 120.400 -0.597 0.000 2.400 774 K HA 0.031 4.351 4.320 0.000 0.000 0.253 774 K C 0.420 176.970 176.600 -0.083 0.000 1.076 774 K CA -0.143 55.892 56.287 -0.420 0.000 0.887 774 K CB 0.209 32.392 32.500 -0.528 0.000 1.168 774 K HN 0.469 nan 8.250 nan 0.000 0.505 775 D N -0.117 120.221 120.400 -0.104 0.000 2.360 775 D HA 0.032 4.672 4.640 0.000 0.000 0.210 775 D C -0.231 176.214 176.300 0.242 0.000 1.047 775 D CA 0.300 54.265 54.000 -0.059 0.000 0.854 775 D CB 0.191 40.748 40.800 -0.405 0.000 0.936 775 D HN 0.199 nan 8.370 nan 0.000 0.514 776 S N 0.605 116.538 115.700 0.387 0.000 2.562 776 S HA 0.215 4.685 4.470 0.000 0.000 0.281 776 S C 0.648 175.281 174.600 0.056 0.000 1.333 776 S CA -0.242 58.153 58.200 0.324 0.000 1.052 776 S CB 1.132 64.466 63.200 0.224 0.000 0.884 776 S HN 0.088 nan 8.310 nan 0.000 0.506 777 I N 2.988 123.475 120.570 -0.138 0.000 2.306 777 I HA 0.420 4.590 4.170 0.000 0.000 0.288 777 I C 0.541 176.442 176.117 -0.359 0.000 1.036 777 I CA 0.219 61.327 61.300 -0.320 0.000 1.221 777 I CB 0.850 38.456 38.000 -0.658 0.000 1.385 777 I HN 0.669 nan 8.210 nan 0.000 0.472 778 T N 2.824 117.169 114.554 -0.347 0.000 2.660 778 T HA 0.258 4.608 4.350 0.000 0.000 0.299 778 T C -1.219 173.240 174.700 -0.401 0.000 1.763 778 T CA -0.415 61.443 62.100 -0.402 0.000 0.959 778 T CB 1.493 70.038 68.868 -0.537 0.000 1.935 778 T HN 0.311 nan 8.240 nan 0.000 0.470 779 T N 1.980 116.297 114.554 -0.395 0.000 2.792 779 T HA 0.585 4.935 4.350 0.000 0.000 0.280 779 T C -1.126 173.379 174.700 -0.324 0.000 0.990 779 T CA -0.222 61.708 62.100 -0.283 0.000 0.960 779 T CB 0.382 69.147 68.868 -0.172 0.000 0.939 779 T HN 0.417 nan 8.240 nan 0.000 0.439 780 W N 2.038 123.342 121.300 0.006 0.000 2.365 780 W HA 0.442 5.102 4.660 0.000 0.000 0.316 780 W C 0.735 177.226 176.519 -0.046 0.000 1.164 780 W CA -0.727 56.640 57.345 0.037 0.000 1.204 780 W CB 0.655 30.193 29.460 0.129 0.000 1.213 780 W HN 0.529 nan 8.180 nan 0.000 0.539 781 E N 3.655 123.976 120.200 0.202 0.000 2.113 781 E HA 0.347 4.697 4.350 0.000 0.000 0.273 781 E C -1.030 175.620 176.600 0.083 0.000 0.924 781 E CA -0.544 55.908 56.400 0.087 0.000 0.764 781 E CB 0.667 30.399 29.700 0.054 0.000 1.104 781 E HN 0.422 nan 8.360 nan 0.000 0.406 782 I N 5.551 126.162 120.570 0.068 0.000 2.304 782 I HA 0.190 4.360 4.170 0.000 0.000 0.291 782 I C -0.522 175.634 176.117 0.065 0.000 1.018 782 I CA -0.667 60.661 61.300 0.047 0.000 1.260 782 I CB 0.992 39.050 38.000 0.097 0.000 1.390 782 I HN 0.407 nan 8.210 nan 0.000 0.475 783 L N 7.502 128.739 121.223 0.024 0.000 2.322 783 L HA 0.814 5.154 4.340 0.000 0.000 0.281 783 L C -0.326 176.535 176.870 -0.016 0.000 1.014 783 L CA -0.089 54.764 54.840 0.022 0.000 0.815 783 L CB 1.426 43.504 42.059 0.033 0.000 1.247 783 L HN 0.648 nan 8.230 nan 0.000 0.421 784 A N 4.569 127.377 122.820 -0.020 0.000 2.355 784 A HA 0.879 5.199 4.320 0.000 0.000 0.324 784 A C -1.473 176.082 177.584 -0.049 0.000 1.117 784 A CA -0.553 51.453 52.037 -0.052 0.000 0.785 784 A CB 1.705 20.671 19.000 -0.056 0.000 1.254 784 A HN 0.517 nan 8.150 nan 0.000 0.453 785 V N 1.901 121.772 119.914 -0.070 0.000 2.623 785 V HA 0.576 4.696 4.120 0.000 0.000 0.304 785 V C 0.120 176.171 176.094 -0.071 0.000 1.054 785 V CA -0.353 61.910 62.300 -0.061 0.000 0.882 785 V CB 1.694 33.478 31.823 -0.064 0.000 1.002 785 V HN 1.161 nan 8.190 nan 0.000 0.424 786 S N 4.475 120.142 115.700 -0.055 0.000 2.638 786 S HA 0.935 5.405 4.470 0.000 0.000 0.298 786 S C -0.693 173.879 174.600 -0.046 0.000 1.111 786 S CA -0.768 57.399 58.200 -0.055 0.000 1.027 786 S CB 2.109 65.280 63.200 -0.048 0.000 1.064 786 S HN 0.650 nan 8.310 nan 0.000 0.525 787 M N 2.480 122.053 119.600 -0.045 0.000 2.204 787 M HA 0.567 5.047 4.480 0.000 0.000 0.293 787 M C -0.926 175.354 176.300 -0.033 0.000 0.994 787 M CA -0.028 55.250 55.300 -0.037 0.000 0.925 787 M CB 2.049 34.625 32.600 -0.040 0.000 1.577 787 M HN 0.914 nan 8.290 nan 0.000 0.439 788 S N 2.287 117.971 115.700 -0.026 0.000 2.538 788 S HA 0.486 4.957 4.470 0.000 0.000 0.288 788 S C 0.114 174.702 174.600 -0.019 0.000 1.108 788 S CA -0.580 57.606 58.200 -0.024 0.000 0.971 788 S CB 0.951 64.138 63.200 -0.023 0.000 1.041 788 S HN 0.797 nan 8.310 nan 0.000 0.483 789 D N 3.694 124.084 120.400 -0.018 0.000 2.371 789 D HA -0.001 4.639 4.640 0.000 0.000 0.221 789 D C 1.031 177.323 176.300 -0.013 0.000 0.986 789 D CA 0.834 54.825 54.000 -0.014 0.000 0.899 789 D CB 0.066 40.858 40.800 -0.013 0.000 0.902 789 D HN 0.576 nan 8.370 nan 0.000 0.530 790 K N -0.525 119.866 120.400 -0.014 0.000 2.244 790 K HA 0.152 4.472 4.320 0.000 0.000 0.200 790 K C 1.406 177.998 176.600 -0.012 0.000 1.052 790 K CA 0.322 56.602 56.287 -0.012 0.000 0.980 790 K CB 0.556 33.048 32.500 -0.013 0.000 0.838 790 K HN -0.126 nan 8.250 nan 0.000 0.481 791 K N 0.030 120.421 120.400 -0.014 0.000 2.374 791 K HA 0.233 4.553 4.320 0.000 0.000 0.202 791 K C 0.786 177.378 176.600 -0.014 0.000 1.040 791 K CA 0.576 56.855 56.287 -0.014 0.000 1.085 791 K CB 1.211 33.702 32.500 -0.016 0.000 0.873 791 K HN 0.314 nan 8.250 nan 0.000 0.539 792 G N 2.378 111.170 108.800 -0.014 0.000 2.550 792 G HA2 -0.328 3.632 3.960 0.000 0.000 0.277 792 G HA3 -0.328 3.632 3.960 0.000 0.000 0.277 792 G C -0.266 174.623 174.900 -0.017 0.000 1.190 792 G CA 0.073 45.165 45.100 -0.014 0.000 0.971 792 G HN 0.308 nan 8.290 nan 0.000 0.559 793 I N 0.047 120.608 120.570 -0.016 0.000 2.474 793 I HA 0.623 4.793 4.170 0.000 0.000 0.294 793 I C -0.362 175.744 176.117 -0.017 0.000 1.005 793 I CA -0.894 60.395 61.300 -0.018 0.000 1.113 793 I CB 1.609 39.600 38.000 -0.016 0.000 1.289 793 I HN 0.930 nan 8.210 nan 0.000 0.436 794 C N 8.157 127.445 119.300 -0.021 0.000 2.478 794 C HA 0.530 4.990 4.460 0.000 0.000 0.334 794 C C -0.642 174.336 174.990 -0.020 0.000 1.106 794 C CA -0.433 58.574 59.018 -0.019 0.000 1.363 794 C CB 0.217 27.945 27.740 -0.021 0.000 1.941 794 C HN 0.551 nan 8.230 nan 0.000 0.436 795 V N 6.660 126.566 119.914 -0.013 0.000 2.427 795 V HA 0.501 4.621 4.120 0.000 0.000 0.268 795 V C 1.130 177.221 176.094 -0.005 0.000 1.046 795 V CA 0.267 62.562 62.300 -0.010 0.000 0.970 795 V CB 0.594 32.416 31.823 -0.002 0.000 1.001 795 V HN 1.049 nan 8.190 nan 0.000 0.476 796 A N 4.367 127.183 122.820 -0.007 0.000 2.313 796 A HA 0.420 4.740 4.320 0.000 0.000 0.261 796 A C 0.108 177.701 177.584 0.015 0.000 1.090 796 A CA -0.600 51.436 52.037 -0.001 0.000 0.807 796 A CB 0.170 19.164 19.000 -0.009 0.000 1.055 796 A HN 0.772 nan 8.150 nan 0.000 0.492 797 D N 1.338 121.752 120.400 0.023 0.000 2.424 797 D HA 0.384 5.024 4.640 0.000 0.000 0.244 797 D C -2.152 174.188 176.300 0.067 0.000 1.134 797 D CA -0.410 53.613 54.000 0.040 0.000 0.881 797 D CB 0.197 41.023 40.800 0.042 0.000 1.191 797 D HN 0.209 nan 8.370 nan 0.000 0.445 798 P HA 0.135 nan 4.420 nan 0.000 0.269 798 P C -0.701 176.689 177.300 0.149 0.000 1.209 798 P CA -0.312 62.840 63.100 0.087 0.000 0.776 798 P CB 0.334 32.065 31.700 0.051 0.000 0.876 799 F N 2.019 121.971 119.950 0.003 0.000 2.444 799 F HA 0.339 4.866 4.527 0.000 0.000 0.342 799 F C -0.040 175.778 175.800 0.031 0.000 1.121 799 F CA -0.747 57.258 58.000 0.009 0.000 0.997 799 F CB 1.275 40.273 39.000 -0.003 0.000 1.130 799 F HN 0.257 nan 8.300 nan 0.000 0.454 800 E N 4.475 124.260 120.200 -0.692 0.000 2.204 800 E HA 0.600 4.950 4.350 0.000 0.000 0.276 800 E C -1.348 174.819 176.600 -0.722 0.000 0.974 800 E CA -0.992 55.097 56.400 -0.518 0.000 0.815 800 E CB 2.544 32.088 29.700 -0.259 0.000 1.119 800 E HN 0.407 nan 8.360 nan 0.000 0.393 801 V N 2.460 122.194 119.914 -0.300 0.000 2.524 801 V HA 0.213 4.333 4.120 0.000 0.000 0.297 801 V C -0.377 175.733 176.094 0.026 0.000 1.035 801 V CA -0.774 61.455 62.300 -0.119 0.000 0.867 801 V CB 2.018 33.881 31.823 0.068 0.000 1.004 801 V HN 0.677 nan 8.190 nan 0.000 0.426 802 T N 4.562 119.104 114.554 -0.020 0.000 2.744 802 T HA 0.507 4.857 4.350 0.000 0.000 0.291 802 T C -0.210 174.494 174.700 0.007 0.000 0.957 802 T CA -0.210 61.867 62.100 -0.038 0.000 1.002 802 T CB 1.328 70.150 68.868 -0.077 0.000 0.919 802 T HN 0.356 nan 8.240 nan 0.000 0.468 803 V N 5.880 125.793 119.914 -0.001 0.000 2.357 803 V HA 0.552 4.672 4.120 0.000 0.000 0.284 803 V C -0.024 176.022 176.094 -0.082 0.000 1.018 803 V CA -0.473 61.844 62.300 0.028 0.000 0.841 803 V CB 1.187 33.105 31.823 0.158 0.000 0.991 803 V HN 0.836 nan 8.190 nan 0.000 0.437 804 M N 3.507 123.066 119.600 -0.069 0.000 2.948 804 M HA 0.609 5.089 4.480 0.000 0.000 0.278 804 M C -1.692 174.588 176.300 -0.034 0.000 1.293 804 M CA -0.618 54.608 55.300 -0.124 0.000 0.777 804 M CB 3.120 35.636 32.600 -0.140 0.000 1.713 804 M HN 0.627 nan 8.290 nan 0.000 0.444 805 Q N -0.145 119.670 119.800 0.026 0.000 2.479 805 Q HA 0.181 4.521 4.340 0.000 0.000 0.276 805 Q C -1.195 175.031 176.000 0.376 0.000 0.989 805 Q CA -0.631 55.283 55.803 0.185 0.000 0.864 805 Q CB 2.178 31.036 28.738 0.201 0.000 1.444 805 Q HN 0.606 nan 8.270 nan 0.000 0.388 806 D N 0.221 120.839 120.400 0.364 0.000 2.289 806 D HA 0.053 4.693 4.640 0.000 0.000 0.207 806 D C -0.469 176.122 176.300 0.485 0.000 0.966 806 D CA 1.034 55.287 54.000 0.422 0.000 0.868 806 D CB 0.372 41.355 40.800 0.306 0.000 0.943 806 D HN 0.216 nan 8.370 nan 0.000 0.514 807 F N 1.316 121.446 119.950 0.300 0.000 2.518 807 F HA 0.470 4.997 4.527 0.000 0.000 0.323 807 F C -1.472 174.515 175.800 0.311 0.000 1.129 807 F CA -1.251 56.859 58.000 0.183 0.000 0.920 807 F CB 0.907 39.968 39.000 0.102 0.000 1.160 807 F HN -0.189 nan 8.300 nan 0.000 0.440 808 F N 4.592 124.119 119.950 -0.704 0.000 2.719 808 F HA 0.664 5.191 4.527 0.000 0.000 0.309 808 F C -2.103 173.444 175.800 -0.422 0.000 1.138 808 F CA -1.682 55.996 58.000 -0.538 0.000 0.943 808 F CB 0.770 39.688 39.000 -0.136 0.000 1.304 808 F HN 0.260 nan 8.300 nan 0.000 0.445 809 I N 1.919 122.455 120.570 -0.057 0.000 2.353 809 I HA 0.273 4.443 4.170 0.000 0.000 0.293 809 I C -0.829 175.419 176.117 0.218 0.000 0.992 809 I CA -0.256 61.050 61.300 0.011 0.000 1.268 809 I CB 1.149 39.146 38.000 -0.006 0.000 1.387 809 I HN 0.526 nan 8.210 nan 0.000 0.478 810 D N 6.638 127.171 120.400 0.222 0.000 2.443 810 D HA 0.233 4.873 4.640 0.000 0.000 0.221 810 D C -0.890 175.444 176.300 0.056 0.000 1.097 810 D CA -0.510 53.591 54.000 0.169 0.000 0.865 810 D CB 1.019 41.993 40.800 0.291 0.000 1.034 810 D HN 0.185 nan 8.370 nan 0.000 0.511 811 L N 5.147 126.361 121.223 -0.015 0.000 2.312 811 L HA 0.313 4.653 4.340 0.000 0.000 0.287 811 L C -0.046 176.799 176.870 -0.041 0.000 1.091 811 L CA -0.104 54.723 54.840 -0.023 0.000 0.846 811 L CB 0.027 42.062 42.059 -0.040 0.000 1.219 811 L HN 0.230 nan 8.230 nan 0.000 0.439 812 R N 5.717 126.212 120.500 -0.009 0.000 2.408 812 R HA 0.300 4.640 4.340 0.000 0.000 0.308 812 R C -0.972 175.326 176.300 -0.003 0.000 1.210 812 R CA -0.887 55.208 56.100 -0.009 0.000 1.115 812 R CB 0.200 30.506 30.300 0.009 0.000 1.127 812 R HN 0.377 nan 8.270 nan 0.000 0.523 813 L N 4.450 125.666 121.223 -0.012 0.000 2.334 813 L HA 0.385 4.725 4.340 0.000 0.000 0.277 813 L C -1.441 175.444 176.870 0.025 0.000 1.075 813 L CA -2.182 52.658 54.840 0.000 0.000 0.804 813 L CB 0.368 42.420 42.059 -0.012 0.000 1.174 813 L HN 0.369 nan 8.230 nan 0.000 0.438 814 P HA -0.022 nan 4.420 nan 0.000 0.272 814 P C 0.371 177.730 177.300 0.098 0.000 1.240 814 P CA -0.230 62.913 63.100 0.072 0.000 0.791 814 P CB 0.542 32.282 31.700 0.067 0.000 0.978 815 Y N 1.364 121.674 120.300 0.017 0.000 2.081 815 Y HA -0.176 4.374 4.550 0.000 0.000 0.280 815 Y C 1.085 177.002 175.900 0.028 0.000 1.163 815 Y CA 2.085 60.197 58.100 0.020 0.000 1.135 815 Y CB -0.159 38.310 38.460 0.015 0.000 0.970 815 Y HN 0.543 nan 8.280 nan 0.000 0.498 816 S N -0.620 115.058 115.700 -0.037 0.000 2.579 816 S HA 0.695 5.165 4.470 0.000 0.000 0.272 816 S C -1.048 173.557 174.600 0.008 0.000 1.141 816 S CA -0.287 57.842 58.200 -0.118 0.000 0.843 816 S CB 1.786 64.895 63.200 -0.152 0.000 1.122 816 S HN 0.667 nan 8.310 nan 0.000 0.468 817 V N -1.174 118.742 119.914 0.003 0.000 3.130 817 V HA 0.895 5.015 4.120 0.000 0.000 0.310 817 V C -0.701 175.404 176.094 0.018 0.000 1.158 817 V CA -0.999 61.321 62.300 0.033 0.000 1.029 817 V CB 1.347 33.210 31.823 0.066 0.000 1.057 817 V HN 0.877 nan 8.190 nan 0.000 0.436 818 V N 1.788 121.716 119.914 0.022 0.000 2.439 818 V HA 0.484 4.604 4.120 0.000 0.000 0.282 818 V C 0.664 176.757 176.094 -0.002 0.000 1.039 818 V CA -0.567 61.739 62.300 0.008 0.000 0.913 818 V CB 1.164 32.995 31.823 0.013 0.000 0.983 818 V HN 1.032 nan 8.190 nan 0.000 0.460 819 R N 4.235 124.722 120.500 -0.022 0.000 2.494 819 R HA -0.071 4.269 4.340 0.000 0.000 0.291 819 R C 0.809 177.096 176.300 -0.022 0.000 0.953 819 R CA 1.538 57.615 56.100 -0.038 0.000 1.098 819 R CB -0.751 29.522 30.300 -0.045 0.000 0.911 819 R HN 0.924 nan 8.270 nan 0.000 0.407 820 N N 0.896 119.582 118.700 -0.024 0.000 2.909 820 N HA -0.211 4.529 4.740 0.000 0.000 0.242 820 N C -1.226 174.288 175.510 0.007 0.000 0.975 820 N CA 1.087 54.131 53.050 -0.010 0.000 0.921 820 N CB -0.530 37.949 38.487 -0.013 0.000 1.112 820 N HN 0.709 nan 8.380 nan 0.000 0.581 821 E N 1.240 121.450 120.200 0.015 0.000 2.174 821 E HA 0.178 4.528 4.350 0.000 0.000 0.282 821 E C -0.239 176.386 176.600 0.041 0.000 0.992 821 E CA -0.347 56.069 56.400 0.025 0.000 0.803 821 E CB 1.244 30.959 29.700 0.025 0.000 1.090 821 E HN 0.132 nan 8.360 nan 0.000 0.396 822 Q N 2.454 122.277 119.800 0.040 0.000 2.313 822 Q HA 0.221 4.561 4.340 0.000 0.000 0.266 822 Q C -0.682 175.348 176.000 0.051 0.000 0.989 822 Q CA -0.351 55.481 55.803 0.049 0.000 0.890 822 Q CB 0.779 29.541 28.738 0.039 0.000 1.200 822 Q HN 0.392 nan 8.270 nan 0.000 0.396 823 V N 0.345 120.297 119.914 0.063 0.000 3.040 823 V HA 0.584 4.704 4.120 0.000 0.000 0.312 823 V C -0.931 175.196 176.094 0.054 0.000 1.115 823 V CA -1.042 61.292 62.300 0.055 0.000 0.998 823 V CB 1.930 33.790 31.823 0.061 0.000 1.042 823 V HN 0.852 nan 8.190 nan 0.000 0.433 824 E N 2.093 122.320 120.200 0.043 0.000 2.156 824 E HA 0.630 4.980 4.350 0.000 0.000 0.279 824 E C -0.927 175.696 176.600 0.038 0.000 0.965 824 E CA -0.748 55.678 56.400 0.043 0.000 0.789 824 E CB 1.683 31.398 29.700 0.025 0.000 1.098 824 E HN 0.809 nan 8.360 nan 0.000 0.397 825 I N 0.857 121.458 120.570 0.052 0.000 2.863 825 I HA 0.599 4.769 4.170 0.000 0.000 0.311 825 I C -0.466 175.677 176.117 0.042 0.000 1.026 825 I CA -1.042 60.283 61.300 0.043 0.000 1.077 825 I CB 1.611 39.631 38.000 0.034 0.000 1.262 825 I HN 0.195 nan 8.210 nan 0.000 0.461 826 R N 2.919 123.432 120.500 0.021 0.000 2.562 826 R HA 0.727 5.067 4.340 0.000 0.000 0.298 826 R C -1.068 175.242 176.300 0.018 0.000 0.961 826 R CA -0.973 55.121 56.100 -0.010 0.000 0.881 826 R CB 1.937 32.216 30.300 -0.035 0.000 1.159 826 R HN 0.892 nan 8.270 nan 0.000 0.450 827 A N 2.909 125.735 122.820 0.011 0.000 2.249 827 A HA 0.476 4.797 4.320 0.000 0.000 0.314 827 A C -0.203 177.345 177.584 -0.059 0.000 1.290 827 A CA -0.635 51.417 52.037 0.025 0.000 0.893 827 A CB 0.782 19.859 19.000 0.128 0.000 1.165 827 A HN 0.397 nan 8.150 nan 0.000 0.530 828 V N 4.170 124.050 119.914 -0.057 0.000 2.370 828 V HA 0.271 4.391 4.120 0.000 0.000 0.279 828 V C -0.487 175.446 176.094 -0.268 0.000 1.029 828 V CA -0.463 61.727 62.300 -0.182 0.000 0.870 828 V CB 0.885 32.623 31.823 -0.141 0.000 0.984 828 V HN 0.703 nan 8.190 nan 0.000 0.451 829 L N 6.198 127.193 121.223 -0.380 0.000 2.264 829 L HA 0.477 4.817 4.340 0.000 0.000 0.289 829 L C -0.532 175.960 176.870 -0.631 0.000 1.044 829 L CA -0.150 54.457 54.840 -0.387 0.000 0.807 829 L CB 0.495 42.454 42.059 -0.166 0.000 1.192 829 L HN 0.478 nan 8.230 nan 0.000 0.425 830 Y N 2.206 122.116 120.300 -0.650 0.000 2.341 830 Y HA 0.407 4.958 4.550 0.000 0.000 0.337 830 Y C 0.387 175.969 175.900 -0.531 0.000 1.014 830 Y CA -0.551 57.090 58.100 -0.765 0.000 1.111 830 Y CB 1.491 39.223 38.460 -1.213 0.000 1.194 830 Y HN 0.547 nan 8.280 nan 0.000 0.462 831 N N 2.592 121.115 118.700 -0.295 0.000 2.518 831 N HA 0.199 4.939 4.740 0.000 0.000 0.254 831 N C -1.339 174.065 175.510 -0.177 0.000 0.979 831 N CA -0.475 52.526 53.050 -0.082 0.000 0.930 831 N CB 0.279 38.756 38.487 -0.017 0.000 1.152 831 N HN 0.567 nan 8.380 nan 0.000 0.505 832 Y N 1.452 121.831 120.300 0.132 0.000 2.658 832 Y HA 0.352 4.902 4.550 0.000 0.000 0.276 832 Y C 0.521 176.490 175.900 0.115 0.000 1.167 832 Y CA -0.633 57.542 58.100 0.125 0.000 1.230 832 Y CB 0.399 38.951 38.460 0.153 0.000 1.144 832 Y HN 0.217 nan 8.280 nan 0.000 0.529 833 R N 0.593 121.219 120.500 0.210 0.000 2.491 833 R HA 0.006 4.346 4.340 0.000 0.000 0.283 833 R C 1.316 177.691 176.300 0.124 0.000 1.072 833 R CA -0.067 56.129 56.100 0.160 0.000 1.048 833 R CB 0.731 31.113 30.300 0.138 0.000 0.983 833 R HN 0.201 nan 8.270 nan 0.000 0.450 834 Q N 1.976 121.842 119.800 0.111 0.000 2.167 834 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 834 Q C 0.333 176.374 176.000 0.068 0.000 0.970 834 Q CA 1.892 57.749 55.803 0.090 0.000 0.855 834 Q CB 0.246 29.031 28.738 0.079 0.000 0.911 834 Q HN 0.714 nan 8.270 nan 0.000 0.438 835 N N -1.952 116.786 118.700 0.064 0.000 2.110 835 N HA 0.055 4.795 4.740 0.000 0.000 0.230 835 N C -1.054 174.486 175.510 0.051 0.000 1.353 835 N CA -0.180 52.899 53.050 0.050 0.000 0.807 835 N CB 0.056 38.568 38.487 0.043 0.000 1.244 835 N HN 0.014 nan 8.380 nan 0.000 0.504 836 Q N 1.814 121.652 119.800 0.064 0.000 2.348 836 Q HA 0.288 4.628 4.340 0.000 0.000 0.265 836 Q C -0.716 175.312 176.000 0.045 0.000 0.998 836 Q CA -0.522 55.324 55.803 0.072 0.000 0.831 836 Q CB 1.181 29.989 28.738 0.116 0.000 1.251 836 Q HN 0.382 nan 8.270 nan 0.000 0.456 837 E N 3.919 124.132 120.200 0.022 0.000 2.313 837 E HA 0.483 4.833 4.350 0.000 0.000 0.272 837 E C -1.152 175.421 176.600 -0.045 0.000 1.038 837 E CA -0.654 55.739 56.400 -0.012 0.000 0.863 837 E CB 0.991 30.681 29.700 -0.016 0.000 1.060 837 E HN 0.559 nan 8.360 nan 0.000 0.402 838 L N 2.694 123.867 121.223 -0.083 0.000 2.333 838 L HA 0.428 4.768 4.340 0.000 0.000 0.280 838 L C -0.044 176.752 176.870 -0.124 0.000 1.004 838 L CA -1.011 53.733 54.840 -0.161 0.000 0.820 838 L CB 1.611 43.529 42.059 -0.236 0.000 1.247 838 L HN 0.588 nan 8.230 nan 0.000 0.416 839 K N 2.895 123.230 120.400 -0.108 0.000 2.285 839 K HA 0.530 4.850 4.320 0.000 0.000 0.286 839 K C -1.176 175.438 176.600 0.024 0.000 1.072 839 K CA -0.344 55.918 56.287 -0.042 0.000 0.913 839 K CB 0.975 33.444 32.500 -0.051 0.000 1.067 839 K HN 0.393 nan 8.250 nan 0.000 0.479 840 V N 4.943 124.870 119.914 0.022 0.000 2.604 840 V HA 0.403 4.523 4.120 0.000 0.000 0.305 840 V C -0.311 175.825 176.094 0.071 0.000 1.043 840 V CA -0.955 61.336 62.300 -0.016 0.000 0.888 840 V CB 1.781 33.578 31.823 -0.043 0.000 0.995 840 V HN 0.720 nan 8.190 nan 0.000 0.429 841 R N 2.699 123.200 120.500 0.003 0.000 2.265 841 R HA 0.677 5.017 4.340 0.000 0.000 0.328 841 R C -1.464 174.838 176.300 0.004 0.000 0.969 841 R CA -0.231 55.880 56.100 0.017 0.000 0.832 841 R CB 1.704 31.965 30.300 -0.066 0.000 1.139 841 R HN 0.543 nan 8.270 nan 0.000 0.457 842 V N 3.933 123.865 119.914 0.030 0.000 2.555 842 V HA 0.477 4.597 4.120 0.000 0.000 0.302 842 V C -0.965 175.156 176.094 0.045 0.000 1.038 842 V CA -0.473 61.860 62.300 0.055 0.000 0.887 842 V CB 1.897 33.766 31.823 0.076 0.000 0.991 842 V HN 0.894 nan 8.190 nan 0.000 0.434 843 E N 4.620 124.837 120.200 0.030 0.000 2.292 843 E HA 0.487 4.837 4.350 0.000 0.000 0.272 843 E C -1.962 174.556 176.600 -0.136 0.000 0.881 843 E CA -0.923 55.457 56.400 -0.033 0.000 0.754 843 E CB 2.151 31.834 29.700 -0.029 0.000 1.201 843 E HN 0.707 nan 8.360 nan 0.000 0.425 844 L N 4.930 125.968 121.223 -0.309 0.000 2.264 844 L HA 0.356 4.696 4.340 0.000 0.000 0.289 844 L C -1.362 175.400 176.870 -0.180 0.000 1.044 844 L CA -0.482 54.078 54.840 -0.467 0.000 0.807 844 L CB 0.824 42.319 42.059 -0.939 0.000 1.192 844 L HN 0.566 nan 8.230 nan 0.000 0.425 845 L N 4.707 125.845 121.223 -0.143 0.000 2.397 845 L HA 0.242 4.582 4.340 0.000 0.000 0.271 845 L C 0.035 176.897 176.870 -0.013 0.000 1.148 845 L CA 0.124 54.937 54.840 -0.045 0.000 0.825 845 L CB 0.367 42.402 42.059 -0.039 0.000 1.117 845 L HN 0.659 nan 8.230 nan 0.000 0.456 846 H N 3.430 122.487 119.070 -0.022 0.000 2.815 846 H HA 0.293 4.849 4.556 0.000 0.000 0.350 846 H C -0.403 174.942 175.328 0.029 0.000 1.080 846 H CA 0.463 56.514 56.048 0.005 0.000 1.433 846 H CB 0.404 30.174 29.762 0.012 0.000 1.432 846 H HN 0.566 nan 8.280 nan 0.000 0.592 847 N N 5.019 123.300 118.700 -0.699 0.000 2.503 847 N HA 0.140 4.880 4.740 0.000 0.000 0.287 847 N C -2.550 172.696 175.510 -0.440 0.000 1.096 847 N CA -1.863 50.947 53.050 -0.400 0.000 0.936 847 N CB 1.862 40.354 38.487 0.007 0.000 1.570 847 N HN 0.376 nan 8.380 nan 0.000 0.504 848 P HA 0.040 nan 4.420 nan 0.000 0.234 848 P C 0.685 177.920 177.300 -0.108 0.000 1.167 848 P CA 0.430 63.448 63.100 -0.137 0.000 0.763 848 P CB 0.202 31.900 31.700 -0.003 0.000 0.835 849 A N -1.391 121.344 122.820 -0.141 0.000 2.206 849 A HA 0.135 4.455 4.320 0.000 0.000 0.211 849 A C 0.478 177.711 177.584 -0.585 0.000 1.158 849 A CA 0.475 52.319 52.037 -0.321 0.000 0.761 849 A CB -0.721 18.067 19.000 -0.353 0.000 0.801 849 A HN 0.127 nan 8.150 nan 0.000 0.473 850 F N -2.460 117.431 119.950 -0.099 0.000 2.565 850 F HA 0.408 4.935 4.527 0.000 0.000 0.313 850 F C 0.063 175.831 175.800 -0.054 0.000 1.091 850 F CA -1.039 56.917 58.000 -0.073 0.000 0.915 850 F CB 1.270 40.221 39.000 -0.081 0.000 1.208 850 F HN -0.088 nan 8.300 nan 0.000 0.453 851 C N 3.446 122.833 119.300 0.146 0.000 2.499 851 C HA 0.769 5.230 4.460 0.000 0.000 0.386 851 C C 0.185 175.242 174.990 0.112 0.000 1.293 851 C CA 0.161 59.244 59.018 0.108 0.000 1.884 851 C CB -1.343 26.437 27.740 0.067 0.000 2.509 851 C HN 0.919 nan 8.230 nan 0.000 0.566 852 S N 4.833 120.581 115.700 0.081 0.000 2.757 852 S HA 0.420 4.890 4.470 0.000 0.000 0.285 852 S C 0.173 174.759 174.600 -0.023 0.000 1.196 852 S CA -0.740 57.478 58.200 0.030 0.000 0.856 852 S CB 0.539 63.754 63.200 0.024 0.000 1.212 852 S HN 0.598 nan 8.310 nan 0.000 0.516 853 L N 0.759 121.890 121.223 -0.153 0.000 2.478 853 L HA 0.278 4.618 4.340 0.000 0.000 0.223 853 L C 1.333 178.116 176.870 -0.144 0.000 1.140 853 L CA 0.755 55.440 54.840 -0.258 0.000 0.842 853 L CB -0.749 40.939 42.059 -0.618 0.000 0.953 853 L HN 0.797 nan 8.230 nan 0.000 0.452 854 A N 0.434 123.242 122.820 -0.019 0.000 2.366 854 A HA 0.443 4.763 4.320 0.000 0.000 0.272 854 A C 0.482 178.143 177.584 0.128 0.000 1.135 854 A CA -0.071 52.023 52.037 0.096 0.000 0.804 854 A CB 0.214 19.304 19.000 0.149 0.000 1.064 854 A HN 0.288 nan 8.150 nan 0.000 0.499 855 T N -1.439 113.105 114.554 -0.017 0.000 2.883 855 T HA 0.510 4.860 4.350 0.000 0.000 0.284 855 T C 1.368 175.770 174.700 -0.498 0.000 1.041 855 T CA 0.256 62.194 62.100 -0.270 0.000 1.007 855 T CB 0.662 69.431 68.868 -0.164 0.000 1.220 855 T HN 0.971 nan 8.240 nan 0.000 0.552 856 T N -0.593 113.524 114.554 -0.728 0.000 2.720 856 T HA -0.092 4.258 4.350 0.000 0.000 0.268 856 T C 1.532 176.128 174.700 -0.173 0.000 1.037 856 T CA 1.191 63.044 62.100 -0.411 0.000 1.144 856 T CB -0.519 68.182 68.868 -0.278 0.000 0.864 856 T HN 0.690 nan 8.240 nan 0.000 0.444 857 K N -0.036 120.281 120.400 -0.139 0.000 2.367 857 K HA 0.265 4.585 4.320 0.000 0.000 0.194 857 K C 0.969 177.541 176.600 -0.047 0.000 1.027 857 K CA -0.101 56.144 56.287 -0.071 0.000 1.075 857 K CB 0.451 32.918 32.500 -0.056 0.000 0.845 857 K HN 0.164 nan 8.250 nan 0.000 0.529 858 R N 1.262 121.731 120.500 -0.052 0.000 2.502 858 R HA 0.292 4.632 4.340 0.000 0.000 0.300 858 R C -1.015 175.294 176.300 0.014 0.000 0.984 858 R CA -0.541 55.550 56.100 -0.014 0.000 0.882 858 R CB 1.237 31.528 30.300 -0.014 0.000 1.180 858 R HN -0.013 nan 8.270 nan 0.000 0.444 859 R N 1.455 121.978 120.500 0.039 0.000 2.531 859 R HA 0.132 4.472 4.340 0.000 0.000 0.273 859 R C -0.125 176.258 176.300 0.139 0.000 1.070 859 R CA -0.310 55.832 56.100 0.069 0.000 1.112 859 R CB 0.966 31.294 30.300 0.047 0.000 1.049 859 R HN 0.536 nan 8.270 nan 0.000 0.508 860 H N 3.363 122.446 119.070 0.021 0.000 2.643 860 H HA 0.122 4.678 4.556 0.000 0.000 0.259 860 H C -1.033 174.336 175.328 0.069 0.000 1.298 860 H CA -0.568 55.508 56.048 0.046 0.000 1.301 860 H CB 0.576 30.363 29.762 0.042 0.000 1.422 860 H HN 0.548 nan 8.280 nan 0.000 0.521 861 Q N 3.370 123.180 119.800 0.017 0.000 2.337 861 Q HA 0.399 4.739 4.340 0.000 0.000 0.270 861 Q C -1.356 174.634 176.000 -0.017 0.000 1.043 861 Q CA -1.274 54.516 55.803 -0.022 0.000 0.794 861 Q CB 2.565 31.311 28.738 0.013 0.000 1.281 861 Q HN 0.375 nan 8.270 nan 0.000 0.446 862 Q N 1.058 120.840 119.800 -0.030 0.000 2.274 862 Q HA 0.507 4.847 4.340 0.000 0.000 0.260 862 Q C -0.991 175.018 176.000 0.015 0.000 0.974 862 Q CA -0.330 55.461 55.803 -0.019 0.000 0.876 862 Q CB 2.419 31.122 28.738 -0.059 0.000 1.297 862 Q HN 0.635 nan 8.270 nan 0.000 0.446 863 T N 1.765 116.331 114.554 0.021 0.000 2.758 863 T HA 0.607 4.957 4.350 0.000 0.000 0.285 863 T C -0.647 174.051 174.700 -0.003 0.000 0.981 863 T CA -0.627 61.497 62.100 0.039 0.000 0.965 863 T CB 0.420 69.307 68.868 0.032 0.000 0.927 863 T HN 0.449 nan 8.240 nan 0.000 0.448 864 V N 1.181 121.093 119.914 -0.003 0.000 2.914 864 V HA 0.818 4.938 4.120 0.000 0.000 0.314 864 V C -0.225 175.847 176.094 -0.036 0.000 1.084 864 V CA -0.872 61.410 62.300 -0.031 0.000 0.963 864 V CB 2.097 33.894 31.823 -0.043 0.000 1.025 864 V HN 0.690 nan 8.190 nan 0.000 0.432 865 T N 4.497 119.021 114.554 -0.049 0.000 2.771 865 T HA 0.683 5.033 4.350 0.000 0.000 0.281 865 T C -0.223 174.441 174.700 -0.060 0.000 0.982 865 T CA -0.004 62.063 62.100 -0.054 0.000 0.978 865 T CB 0.617 69.454 68.868 -0.052 0.000 0.930 865 T HN 0.631 nan 8.240 nan 0.000 0.447 866 I N 5.714 126.247 120.570 -0.062 0.000 2.328 866 I HA 0.333 4.503 4.170 0.000 0.000 0.287 866 I C -2.313 173.767 176.117 -0.062 0.000 1.012 866 I CA -2.728 58.530 61.300 -0.070 0.000 1.195 866 I CB 1.370 39.331 38.000 -0.065 0.000 1.350 866 I HN 0.296 nan 8.210 nan 0.000 0.464 867 P HA 0.153 nan 4.420 nan 0.000 0.271 867 P C -2.490 174.787 177.300 -0.039 0.000 1.233 867 P CA -1.193 61.881 63.100 -0.043 0.000 0.789 867 P CB -0.381 31.294 31.700 -0.042 0.000 0.951 868 P HA -0.053 nan 4.420 nan 0.000 0.265 868 P C -0.195 177.097 177.300 -0.012 0.000 1.187 868 P CA 0.545 63.646 63.100 0.002 0.000 0.766 868 P CB -0.131 31.582 31.700 0.021 0.000 0.820 869 K N -0.826 119.569 120.400 -0.008 0.000 3.035 869 K HA -0.139 4.181 4.320 0.000 0.000 0.262 869 K C -0.058 176.494 176.600 -0.080 0.000 1.024 869 K CA 0.742 57.024 56.287 -0.008 0.000 0.748 869 K CB -2.111 30.426 32.500 0.063 0.000 1.247 869 K HN 0.658 nan 8.250 nan 0.000 0.482 870 S N -1.158 114.449 115.700 -0.156 0.000 2.806 870 S HA 0.762 5.232 4.470 0.000 0.000 0.306 870 S C -0.475 173.949 174.600 -0.293 0.000 1.167 870 S CA -0.525 57.570 58.200 -0.175 0.000 0.847 870 S CB 2.247 65.376 63.200 -0.118 0.000 1.216 870 S HN 0.301 nan 8.310 nan 0.000 0.532 871 S N -0.451 115.059 115.700 -0.317 0.000 2.595 871 S HA 0.809 5.279 4.470 0.000 0.000 0.281 871 S C -1.448 172.925 174.600 -0.378 0.000 1.117 871 S CA -0.794 57.091 58.200 -0.525 0.000 0.873 871 S CB 1.342 63.957 63.200 -0.975 0.000 1.108 871 S HN 0.777 nan 8.310 nan 0.000 0.477 872 L N 1.441 122.429 121.223 -0.392 0.000 2.381 872 L HA 0.656 4.996 4.340 0.000 0.000 0.274 872 L C -0.304 176.403 176.870 -0.271 0.000 0.988 872 L CA -0.129 54.553 54.840 -0.264 0.000 0.824 872 L CB 2.196 44.142 42.059 -0.187 0.000 1.263 872 L HN 0.872 nan 8.230 nan 0.000 0.410 873 S N 3.223 118.793 115.700 -0.216 0.000 2.465 873 S HA 0.551 5.021 4.470 0.000 0.000 0.279 873 S C -0.627 173.863 174.600 -0.184 0.000 1.201 873 S CA -0.502 57.587 58.200 -0.185 0.000 1.053 873 S CB 0.427 63.542 63.200 -0.142 0.000 0.953 873 S HN 0.370 nan 8.310 nan 0.000 0.488 874 V N 8.924 128.712 119.914 -0.209 0.000 2.334 874 V HA 0.456 4.576 4.120 0.000 0.000 0.281 874 V C -2.105 173.738 176.094 -0.417 0.000 1.016 874 V CA -1.871 60.241 62.300 -0.314 0.000 0.832 874 V CB 1.289 32.910 31.823 -0.337 0.000 0.999 874 V HN 0.704 nan 8.190 nan 0.000 0.439 875 P HA 0.433 nan 4.420 nan 0.000 0.284 875 P C -1.676 175.362 177.300 -0.436 0.000 1.253 875 P CA -0.412 62.510 63.100 -0.297 0.000 0.800 875 P CB 1.024 32.629 31.700 -0.157 0.000 0.961 876 Y N 0.584 120.889 120.300 0.008 0.000 2.373 876 Y HA 0.318 4.868 4.550 0.000 0.000 0.336 876 Y C 0.224 176.141 175.900 0.028 0.000 0.979 876 Y CA -1.135 56.991 58.100 0.043 0.000 1.080 876 Y CB 2.222 40.694 38.460 0.020 0.000 1.190 876 Y HN 0.175 nan 8.280 nan 0.000 0.446 877 V N 5.971 126.009 119.914 0.207 0.000 2.407 877 V HA 0.816 4.936 4.120 0.000 0.000 0.278 877 V C -0.503 175.650 176.094 0.098 0.000 1.037 877 V CA -0.350 62.020 62.300 0.115 0.000 0.900 877 V CB 0.436 32.302 31.823 0.072 0.000 0.983 877 V HN 0.694 nan 8.190 nan 0.000 0.459 878 I N 3.983 124.603 120.570 0.084 0.000 2.969 878 I HA 0.850 5.020 4.170 0.000 0.000 0.307 878 I C -1.435 174.766 176.117 0.141 0.000 1.149 878 I CA -1.084 60.274 61.300 0.097 0.000 1.008 878 I CB 2.561 40.576 38.000 0.026 0.000 1.232 878 I HN 0.397 nan 8.210 nan 0.000 0.435 879 V N 3.698 123.722 119.914 0.183 0.000 2.443 879 V HA 0.436 4.556 4.120 0.000 0.000 0.293 879 V C -2.371 173.823 176.094 0.167 0.000 1.021 879 V CA -1.596 60.793 62.300 0.147 0.000 0.848 879 V CB 1.490 33.357 31.823 0.074 0.000 0.998 879 V HN 0.639 nan 8.190 nan 0.000 0.424 880 P HA 0.205 nan 4.420 nan 0.000 0.267 880 P C 0.184 177.367 177.300 -0.196 0.000 1.205 880 P CA 0.222 63.194 63.100 -0.213 0.000 0.765 880 P CB 1.148 32.777 31.700 -0.119 0.000 0.828 881 L N 2.418 123.467 121.223 -0.290 0.000 2.701 881 L HA 0.220 4.560 4.340 0.000 0.000 0.238 881 L C 1.060 177.829 176.870 -0.169 0.000 1.106 881 L CA 0.272 55.010 54.840 -0.172 0.000 0.898 881 L CB -0.195 41.785 42.059 -0.132 0.000 1.188 881 L HN 0.374 nan 8.230 nan 0.000 0.508 882 K N 0.109 120.367 120.400 -0.237 0.000 2.464 882 K HA 0.527 4.847 4.320 0.000 0.000 0.253 882 K C -0.433 176.064 176.600 -0.172 0.000 0.933 882 K CA -0.621 55.560 56.287 -0.176 0.000 0.801 882 K CB 1.794 34.203 32.500 -0.153 0.000 1.271 882 K HN -0.111 nan 8.250 nan 0.000 0.430 883 T N -0.993 113.493 114.554 -0.113 0.000 2.788 883 T HA 0.627 4.977 4.350 0.000 0.000 0.287 883 T C 0.803 175.453 174.700 -0.083 0.000 1.007 883 T CA 0.370 62.416 62.100 -0.090 0.000 1.005 883 T CB 0.833 69.665 68.868 -0.061 0.000 1.012 883 T HN 1.215 nan 8.240 nan 0.000 0.530 884 G N 0.054 108.813 108.800 -0.068 0.000 2.582 884 G HA2 0.036 3.996 3.960 0.000 0.000 0.222 884 G HA3 0.036 3.996 3.960 0.000 0.000 0.222 884 G C -0.963 173.902 174.900 -0.058 0.000 1.311 884 G CA -0.442 44.624 45.100 -0.056 0.000 0.915 884 G HN 1.075 nan 8.290 nan 0.000 0.528 885 L N 1.604 122.802 121.223 -0.042 0.000 2.407 885 L HA 0.480 4.820 4.340 0.000 0.000 0.282 885 L C 0.466 177.331 176.870 -0.008 0.000 1.110 885 L CA 0.021 54.846 54.840 -0.026 0.000 0.863 885 L CB 0.451 42.500 42.059 -0.017 0.000 1.207 885 L HN 0.577 nan 8.230 nan 0.000 0.454 886 Q N 3.748 123.561 119.800 0.021 0.000 2.359 886 Q HA 0.472 4.812 4.340 0.000 0.000 0.275 886 Q C -0.795 175.329 176.000 0.206 0.000 1.082 886 Q CA -0.573 55.279 55.803 0.082 0.000 0.849 886 Q CB 2.412 31.128 28.738 -0.037 0.000 1.377 886 Q HN 0.601 nan 8.270 nan 0.000 0.452 887 E N 0.587 120.952 120.200 0.275 0.000 2.222 887 E HA 0.517 4.867 4.350 0.000 0.000 0.267 887 E C -1.425 175.210 176.600 0.058 0.000 0.884 887 E CA -0.649 55.841 56.400 0.150 0.000 0.764 887 E CB 1.867 31.616 29.700 0.083 0.000 1.169 887 E HN 0.271 nan 8.360 nan 0.000 0.413 888 V N 3.504 123.363 119.914 -0.091 0.000 2.495 888 V HA 0.405 4.525 4.120 0.000 0.000 0.298 888 V C -0.471 175.545 176.094 -0.129 0.000 1.031 888 V CA -0.624 61.526 62.300 -0.251 0.000 0.871 888 V CB 1.587 33.202 31.823 -0.346 0.000 0.988 888 V HN 0.758 nan 8.190 nan 0.000 0.432 889 E N 3.170 123.286 120.200 -0.140 0.000 2.246 889 E HA 0.668 5.018 4.350 0.000 0.000 0.266 889 E C -1.569 174.964 176.600 -0.112 0.000 0.880 889 E CA -0.492 55.860 56.400 -0.079 0.000 0.762 889 E CB 2.339 32.015 29.700 -0.040 0.000 1.180 889 E HN 0.618 nan 8.360 nan 0.000 0.416 890 V N 1.982 121.852 119.914 -0.073 0.000 2.914 890 V HA 0.747 4.867 4.120 0.000 0.000 0.314 890 V C -1.411 174.679 176.094 -0.005 0.000 1.084 890 V CA -0.493 61.766 62.300 -0.069 0.000 0.963 890 V CB 1.894 33.685 31.823 -0.054 0.000 1.025 890 V HN 0.698 nan 8.190 nan 0.000 0.432 891 K N 2.670 123.073 120.400 0.004 0.000 2.482 891 K HA 0.937 5.257 4.320 0.000 0.000 0.257 891 K C -1.116 175.516 176.600 0.054 0.000 0.969 891 K CA -0.362 55.943 56.287 0.029 0.000 0.842 891 K CB 2.449 34.955 32.500 0.009 0.000 1.359 891 K HN 1.236 nan 8.250 nan 0.000 0.441 892 A N 0.711 123.591 122.820 0.100 0.000 2.549 892 A HA 0.874 5.194 4.320 0.000 0.000 0.297 892 A C -1.818 175.841 177.584 0.125 0.000 1.061 892 A CA -0.587 51.537 52.037 0.146 0.000 0.690 892 A CB 1.866 21.054 19.000 0.312 0.000 1.287 892 A HN 0.692 nan 8.150 nan 0.000 0.402 893 A N 0.247 123.042 122.820 -0.042 0.000 2.539 893 A HA 0.835 5.155 4.320 0.000 0.000 0.296 893 A C -0.443 176.932 177.584 -0.348 0.000 1.073 893 A CA -0.009 51.912 52.037 -0.193 0.000 0.700 893 A CB 1.300 20.152 19.000 -0.246 0.000 1.296 893 A HN 2.341 nan 8.150 nan 0.000 0.405 894 V N -0.224 119.433 119.914 -0.429 0.000 2.532 894 V HA 0.734 4.854 4.120 0.000 0.000 0.295 894 V C -0.798 175.055 176.094 -0.401 0.000 1.041 894 V CA -0.802 61.241 62.300 -0.429 0.000 0.926 894 V CB 0.678 32.184 31.823 -0.529 0.000 0.992 894 V HN 0.707 nan 8.190 nan 0.000 0.457 895 Y N 5.443 125.495 120.300 -0.414 0.000 2.497 895 Y HA 0.344 4.894 4.550 0.000 0.000 0.334 895 Y C 1.480 177.045 175.900 -0.560 0.000 1.199 895 Y CA 1.353 59.067 58.100 -0.644 0.000 1.425 895 Y CB 0.027 37.925 38.460 -0.936 0.000 1.291 895 Y HN 0.982 nan 8.280 nan 0.000 0.562 896 H N -0.634 118.564 119.070 0.214 0.000 3.641 896 H HA -0.201 4.355 4.556 0.000 0.000 0.193 896 H C -0.681 174.968 175.328 0.536 0.000 1.013 896 H CA 1.157 57.394 56.048 0.315 0.000 1.212 896 H CB -1.856 28.087 29.762 0.302 0.000 1.089 896 H HN 0.696 nan 8.280 nan 0.000 0.339 897 H N -1.235 117.884 119.070 0.081 0.000 2.894 897 H HA 0.400 4.956 4.556 0.000 0.000 0.368 897 H C -0.312 175.067 175.328 0.085 0.000 1.181 897 H CA -1.246 54.855 56.048 0.089 0.000 1.146 897 H CB 0.285 30.069 29.762 0.037 0.000 1.839 897 H HN 0.012 nan 8.280 nan 0.000 0.557 898 F N 1.904 121.921 119.950 0.111 0.000 2.949 898 F HA 0.275 4.802 4.527 0.000 0.000 0.291 898 F C -0.623 175.212 175.800 0.059 0.000 1.214 898 F CA -0.250 57.784 58.000 0.057 0.000 1.381 898 F CB -0.157 38.868 39.000 0.043 0.000 1.066 898 F HN 0.235 nan 8.300 nan 0.000 0.520 899 I N 0.918 121.489 120.570 0.000 0.000 2.377 899 I HA 0.436 4.606 4.170 0.000 0.000 0.293 899 I C 0.149 176.203 176.117 -0.105 0.000 0.987 899 I CA -0.450 60.843 61.300 -0.012 0.000 1.185 899 I CB 0.820 38.792 38.000 -0.046 0.000 1.341 899 I HN 0.197 nan 8.210 nan 0.000 0.455 900 S N 3.811 119.540 115.700 0.049 0.000 2.615 900 S HA 0.787 5.257 4.470 0.000 0.000 0.269 900 S C -1.537 173.230 174.600 0.279 0.000 1.161 900 S CA -0.760 57.514 58.200 0.124 0.000 0.817 900 S CB 3.172 66.339 63.200 -0.054 0.000 1.131 900 S HN 0.590 nan 8.310 nan 0.000 0.467 901 D N -1.504 119.055 120.400 0.265 0.000 2.654 901 D HA 0.688 5.328 4.640 0.000 0.000 0.231 901 D C -0.750 175.612 176.300 0.103 0.000 1.239 901 D CA 0.114 54.211 54.000 0.161 0.000 0.790 901 D CB 1.908 42.755 40.800 0.077 0.000 1.480 901 D HN 1.037 nan 8.370 nan 0.000 0.442 902 G N 0.150 109.001 108.800 0.084 0.000 2.682 902 G HA2 0.581 4.541 3.960 0.000 0.000 0.300 902 G HA3 0.581 4.541 3.960 0.000 0.000 0.300 902 G C -1.586 173.375 174.900 0.102 0.000 1.391 902 G CA -0.532 44.611 45.100 0.071 0.000 0.990 902 G HN 0.390 nan 8.290 nan 0.000 0.501 903 V N 1.336 121.307 119.914 0.096 0.000 2.531 903 V HA 0.619 4.739 4.120 0.000 0.000 0.301 903 V C -0.074 176.090 176.094 0.118 0.000 1.034 903 V CA -0.880 61.513 62.300 0.155 0.000 0.865 903 V CB 1.831 33.721 31.823 0.111 0.000 0.995 903 V HN 0.777 nan 8.190 nan 0.000 0.424 904 R N 3.918 124.527 120.500 0.182 0.000 2.388 904 R HA 0.608 4.948 4.340 0.000 0.000 0.314 904 R C -0.827 175.588 176.300 0.191 0.000 0.959 904 R CA -0.498 55.674 56.100 0.119 0.000 0.851 904 R CB 1.056 31.402 30.300 0.076 0.000 1.168 904 R HN 0.712 nan 8.270 nan 0.000 0.472 905 K N 1.439 121.908 120.400 0.116 0.000 2.443 905 K HA 0.434 4.754 4.320 0.000 0.000 0.251 905 K C -0.956 175.686 176.600 0.070 0.000 0.972 905 K CA -0.820 55.541 56.287 0.124 0.000 0.833 905 K CB 2.514 35.043 32.500 0.048 0.000 1.317 905 K HN 0.396 nan 8.250 nan 0.000 0.441 906 S N 1.487 117.232 115.700 0.075 0.000 2.608 906 S HA 0.631 5.101 4.470 0.000 0.000 0.291 906 S C -0.795 173.824 174.600 0.032 0.000 1.146 906 S CA -0.913 57.321 58.200 0.057 0.000 1.043 906 S CB 0.655 63.884 63.200 0.048 0.000 1.037 906 S HN 0.489 nan 8.310 nan 0.000 0.520 907 L N -0.597 120.646 121.223 0.033 0.000 2.376 907 L HA 0.699 5.039 4.340 0.000 0.000 0.258 907 L C -1.214 175.620 176.870 -0.059 0.000 1.013 907 L CA -1.199 53.625 54.840 -0.026 0.000 0.822 907 L CB 1.640 43.700 42.059 0.002 0.000 1.388 907 L HN 0.380 nan 8.230 nan 0.000 0.413 908 K N 1.875 122.168 120.400 -0.179 0.000 2.349 908 K HA 0.432 4.752 4.320 0.000 0.000 0.288 908 K C -0.826 175.709 176.600 -0.108 0.000 1.058 908 K CA -0.533 55.649 56.287 -0.174 0.000 0.953 908 K CB 1.703 34.021 32.500 -0.302 0.000 0.997 908 K HN 0.401 nan 8.250 nan 0.000 0.477 909 V N 4.125 123.995 119.914 -0.072 0.000 2.407 909 V HA 0.192 4.312 4.120 0.000 0.000 0.278 909 V C 0.116 176.175 176.094 -0.059 0.000 1.037 909 V CA -0.821 61.442 62.300 -0.061 0.000 0.900 909 V CB 1.440 33.207 31.823 -0.094 0.000 0.983 909 V HN 0.452 nan 8.190 nan 0.000 0.459 910 V N 7.577 127.466 119.914 -0.040 0.000 2.581 910 V HA 0.484 4.604 4.120 0.000 0.000 0.303 910 V C -2.025 174.055 176.094 -0.022 0.000 1.041 910 V CA -1.946 60.339 62.300 -0.026 0.000 0.907 910 V CB 2.558 34.376 31.823 -0.008 0.000 0.994 910 V HN 0.744 nan 8.190 nan 0.000 0.442 911 P HA 0.132 nan 4.420 nan 0.000 0.270 911 P C -0.233 177.061 177.300 -0.009 0.000 1.223 911 P CA -0.203 62.886 63.100 -0.018 0.000 0.785 911 P CB 0.802 32.493 31.700 -0.015 0.000 0.923 912 E N 0.000 120.195 120.200 -0.009 0.000 2.725 912 E HA 0.000 4.350 4.350 0.000 0.000 0.291 912 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 912 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 912 E HN 0.000 nan 8.360 nan 0.000 0.440