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 2qki_1_B DATA FIRST_RESID 731 DATA SEQUENCE EDIIAEENIV SRSEFPESWL WNVEDLKEPP KNGISTKLMN IFLKDSITTW DATA SEQUENCE EILAVSMSDK KGICVADPFE VTVMQDFFID LRLPYSVVRN EQVEIRAVLY DATA SEQUENCE NYRQNQELKV RVELLHNPAF CSLATTKRRH QQTVTIPPKS SLSVPYVIVP DATA SEQUENCE LKTGLQEVEV KAAVYHHFIS DGVRKSLKVV PEGI 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 731 E HA 0.000 nan 4.350 nan 0.000 0.291 731 E C 0.000 176.535 176.600 -0.109 0.000 1.382 731 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 731 E CB 0.000 29.704 29.700 0.007 0.000 0.812 732 D N 3.212 123.518 120.400 -0.156 0.000 2.545 732 D HA 0.304 4.945 4.640 0.003 0.000 0.227 732 D C -0.874 175.188 176.300 -0.396 0.000 1.150 732 D CA 0.441 54.290 54.000 -0.251 0.000 1.046 732 D CB -0.341 40.332 40.800 -0.212 0.000 1.098 732 D HN 0.390 nan 8.370 nan 0.000 0.502 733 I N 2.151 122.500 120.570 -0.368 0.000 2.775 733 I HA 0.287 4.459 4.170 0.003 0.000 0.295 733 I C -0.587 175.343 176.117 -0.312 0.000 1.287 733 I CA -1.039 59.987 61.300 -0.456 0.000 1.029 733 I CB 1.681 39.244 38.000 -0.729 0.000 1.282 733 I HN -0.053 nan 8.210 nan 0.000 0.426 734 I N 6.079 126.487 120.570 -0.270 0.000 2.752 734 I HA 0.100 4.271 4.170 0.003 0.000 0.289 734 I C 0.924 176.977 176.117 -0.106 0.000 1.197 734 I CA 0.215 61.431 61.300 -0.140 0.000 1.432 734 I CB 0.717 38.682 38.000 -0.058 0.000 1.359 734 I HN 0.636 nan 8.210 nan 0.000 0.571 735 A N 6.330 129.113 122.820 -0.061 0.000 2.477 735 A HA 0.032 4.354 4.320 0.003 0.000 0.246 735 A C 1.466 179.037 177.584 -0.022 0.000 1.078 735 A CA -0.316 51.695 52.037 -0.043 0.000 0.770 735 A CB 0.375 19.362 19.000 -0.023 0.000 1.011 735 A HN 0.886 nan 8.150 nan 0.000 0.494 736 E N 1.413 121.600 120.200 -0.022 0.000 2.219 736 E HA -0.242 4.110 4.350 0.003 0.000 0.198 736 E C 0.928 177.532 176.600 0.007 0.000 0.998 736 E CA 2.097 58.493 56.400 -0.006 0.000 0.818 736 E CB 0.100 29.796 29.700 -0.006 0.000 0.741 736 E HN 0.833 nan 8.360 nan 0.000 0.477 737 E N -0.057 120.147 120.200 0.006 0.000 2.442 737 E HA 0.041 4.393 4.350 0.003 0.000 0.195 737 E C 0.987 177.597 176.600 0.017 0.000 1.030 737 E CA 0.129 56.536 56.400 0.011 0.000 0.869 737 E CB 0.130 29.835 29.700 0.008 0.000 0.857 737 E HN 0.106 nan 8.360 nan 0.000 0.505 738 N N 0.417 119.129 118.700 0.021 0.000 2.276 738 N HA 0.161 4.903 4.740 0.003 0.000 0.212 738 N C -0.709 174.827 175.510 0.044 0.000 1.127 738 N CA 0.222 53.292 53.050 0.034 0.000 0.834 738 N CB 0.579 39.092 38.487 0.044 0.000 1.014 738 N HN 0.161 nan 8.380 nan 0.000 0.491 739 I N 1.022 121.615 120.570 0.038 0.000 2.411 739 I HA 0.227 4.399 4.170 0.003 0.000 0.284 739 I C -0.423 175.718 176.117 0.040 0.000 1.012 739 I CA -0.772 60.558 61.300 0.050 0.000 1.119 739 I CB 2.059 40.092 38.000 0.056 0.000 1.261 739 I HN -0.371 nan 8.210 nan 0.000 0.448 740 V N 5.207 125.143 119.914 0.038 0.000 2.432 740 V HA 0.213 4.335 4.120 0.003 0.000 0.271 740 V C 0.631 176.744 176.094 0.031 0.000 1.046 740 V CA -0.245 62.069 62.300 0.023 0.000 0.945 740 V CB 1.238 33.065 31.823 0.006 0.000 0.992 740 V HN 0.739 nan 8.190 nan 0.000 0.471 741 S N 4.986 120.704 115.700 0.030 0.000 2.576 741 S HA 0.328 4.799 4.470 0.003 0.000 0.276 741 S C 0.408 175.019 174.600 0.018 0.000 1.339 741 S CA -0.553 57.675 58.200 0.047 0.000 1.039 741 S CB 0.372 63.605 63.200 0.055 0.000 0.902 741 S HN 0.632 nan 8.310 nan 0.000 0.516 742 R N 1.441 121.969 120.500 0.047 0.000 2.442 742 R HA 0.164 4.506 4.340 0.003 0.000 0.291 742 R C 0.889 177.086 176.300 -0.171 0.000 1.069 742 R CA 0.077 56.143 56.100 -0.057 0.000 1.022 742 R CB 0.425 30.768 30.300 0.073 0.000 0.976 742 R HN 0.825 nan 8.270 nan 0.000 0.443 743 S N 0.650 116.066 115.700 -0.472 0.000 2.648 743 S HA 0.053 4.525 4.470 0.003 0.000 0.270 743 S C 0.157 174.359 174.600 -0.663 0.000 1.080 743 S CA -0.551 57.404 58.200 -0.407 0.000 1.159 743 S CB 0.476 63.590 63.200 -0.143 0.000 1.091 743 S HN 0.557 nan 8.310 nan 0.000 0.605 744 E N 1.341 121.067 120.200 -0.789 0.000 1.936 744 E HA 0.308 4.660 4.350 0.003 0.000 0.267 744 E C -1.535 174.737 176.600 -0.546 0.000 1.076 744 E CA -0.294 55.798 56.400 -0.513 0.000 0.870 744 E CB 0.199 29.683 29.700 -0.361 0.000 1.093 744 E HN 0.468 nan 8.360 nan 0.000 0.411 745 F N 3.351 123.316 119.950 0.025 0.000 2.627 745 F HA 0.245 4.774 4.527 0.002 0.000 0.329 745 F C -1.824 174.051 175.800 0.126 0.000 1.378 745 F CA -2.053 55.997 58.000 0.084 0.000 1.134 745 F CB 0.309 39.341 39.000 0.053 0.000 1.229 745 F HN 0.203 nan 8.300 nan 0.000 0.537 746 P HA 0.205 nan 4.420 nan 0.000 0.277 746 P C 0.303 177.847 177.300 0.408 0.000 1.240 746 P CA -0.151 63.105 63.100 0.259 0.000 0.798 746 P CB 1.571 33.373 31.700 0.169 0.000 0.979 747 E N 0.075 120.462 120.200 0.313 0.000 2.216 747 E HA 0.004 4.356 4.350 0.003 0.000 0.192 747 E C 0.580 177.431 176.600 0.418 0.000 0.988 747 E CA 0.595 57.184 56.400 0.315 0.000 0.834 747 E CB 0.156 29.964 29.700 0.181 0.000 0.772 747 E HN 0.604 nan 8.360 nan 0.000 0.479 748 S N -0.475 115.457 115.700 0.387 0.000 2.607 748 S HA 0.613 5.085 4.470 0.003 0.000 0.273 748 S C -1.257 173.596 174.600 0.421 0.000 1.148 748 S CA -1.100 57.324 58.200 0.373 0.000 0.833 748 S CB 1.820 65.132 63.200 0.186 0.000 1.130 748 S HN 0.346 nan 8.310 nan 0.000 0.470 749 W N -0.274 121.061 121.300 0.059 0.000 2.698 749 W HA 0.554 5.216 4.660 0.002 0.000 0.445 749 W C -0.777 175.781 176.519 0.065 0.000 1.013 749 W CA -0.819 56.538 57.345 0.021 0.000 1.202 749 W CB -0.319 29.082 29.460 -0.100 0.000 1.453 749 W HN 1.291 nan 8.180 nan 0.000 0.610 750 L N 1.380 122.655 121.223 0.086 0.000 3.843 750 L HA -0.223 4.118 4.340 0.003 0.000 0.411 750 L C 0.240 177.111 176.870 0.002 0.000 1.205 750 L CA 0.666 55.415 54.840 -0.152 0.000 0.945 750 L CB -1.082 40.531 42.059 -0.743 0.000 1.929 750 L HN 0.545 nan 8.230 nan 0.000 0.934 751 W N 2.793 124.060 121.300 -0.054 0.000 1.839 751 W HA 0.208 4.870 4.660 0.003 0.000 0.489 751 W C 0.228 176.734 176.519 -0.023 0.000 0.789 751 W CA -0.247 57.078 57.345 -0.034 0.000 1.900 751 W CB -0.191 29.273 29.460 0.007 0.000 1.773 751 W HN 0.416 nan 8.180 nan 0.000 0.251 752 N N 2.290 120.878 118.700 -0.186 0.000 2.328 752 N HA 0.399 5.141 4.740 0.003 0.000 0.299 752 N C -1.362 174.004 175.510 -0.240 0.000 1.179 752 N CA -0.736 52.221 53.050 -0.155 0.000 0.793 752 N CB 2.987 41.421 38.487 -0.089 0.000 1.366 752 N HN 0.018 nan 8.380 nan 0.000 0.493 753 V N 1.266 121.078 119.914 -0.169 0.000 2.540 753 V HA 0.484 4.606 4.120 0.003 0.000 0.302 753 V C -1.305 174.727 176.094 -0.103 0.000 1.035 753 V CA -0.246 61.959 62.300 -0.158 0.000 0.873 753 V CB 1.567 33.300 31.823 -0.149 0.000 0.992 753 V HN 0.613 nan 8.190 nan 0.000 0.428 754 E N 3.957 124.097 120.200 -0.100 0.000 2.292 754 E HA 0.468 4.820 4.350 0.003 0.000 0.272 754 E C -1.743 174.815 176.600 -0.069 0.000 0.881 754 E CA -0.534 55.821 56.400 -0.076 0.000 0.754 754 E CB 2.502 32.155 29.700 -0.077 0.000 1.201 754 E HN 0.801 nan 8.360 nan 0.000 0.425 755 D N 1.235 121.603 120.400 -0.055 0.000 2.168 755 D HA 0.319 4.960 4.640 0.003 0.000 0.246 755 D C -0.275 175.997 176.300 -0.046 0.000 1.050 755 D CA -0.436 53.535 54.000 -0.049 0.000 0.857 755 D CB 1.218 41.994 40.800 -0.040 0.000 1.169 755 D HN 0.125 nan 8.370 nan 0.000 0.453 756 L N 3.524 124.720 121.223 -0.046 0.000 2.395 756 L HA 0.199 4.541 4.340 0.003 0.000 0.268 756 L C 1.673 178.522 176.870 -0.035 0.000 1.223 756 L CA -0.001 54.813 54.840 -0.043 0.000 1.093 756 L CB 0.100 42.131 42.059 -0.045 0.000 1.349 756 L HN 0.340 nan 8.230 nan 0.000 0.427 757 K N 1.036 121.416 120.400 -0.033 0.000 2.067 757 K HA 0.001 4.323 4.320 0.003 0.000 0.203 757 K C 0.235 176.820 176.600 -0.025 0.000 1.048 757 K CA 0.278 56.549 56.287 -0.027 0.000 0.954 757 K CB 0.260 32.746 32.500 -0.024 0.000 0.737 757 K HN 0.451 nan 8.250 nan 0.000 0.444 758 E N 2.128 122.311 120.200 -0.027 0.000 3.056 758 E HA -0.115 4.236 4.350 0.003 0.000 0.264 758 E C -2.513 174.072 176.600 -0.024 0.000 0.899 758 E CA -0.375 56.009 56.400 -0.026 0.000 0.966 758 E CB -0.267 29.416 29.700 -0.030 0.000 0.913 758 E HN 0.053 nan 8.360 nan 0.000 0.522 759 P HA -0.034 nan 4.420 nan 0.000 0.258 759 P C -2.297 174.990 177.300 -0.021 0.000 1.172 759 P CA -0.577 62.511 63.100 -0.019 0.000 0.762 759 P CB -0.092 31.598 31.700 -0.017 0.000 0.764 760 P HA 0.162 nan 4.420 nan 0.000 0.271 760 P C -0.695 176.593 177.300 -0.020 0.000 1.216 760 P CA 0.012 63.099 63.100 -0.022 0.000 0.776 760 P CB 0.895 32.582 31.700 -0.022 0.000 0.881 761 K N 2.793 123.180 120.400 -0.021 0.000 2.389 761 K HA 0.237 4.559 4.320 0.003 0.000 0.261 761 K C -0.208 176.380 176.600 -0.020 0.000 1.014 761 K CA -0.515 55.760 56.287 -0.019 0.000 0.920 761 K CB 0.432 32.920 32.500 -0.020 0.000 1.149 761 K HN 0.336 nan 8.250 nan 0.000 0.444 762 N N 2.114 120.804 118.700 -0.017 0.000 2.815 762 N HA -0.180 4.562 4.740 0.003 0.000 0.248 762 N C 0.657 176.156 175.510 -0.018 0.000 1.110 762 N CA 1.158 54.198 53.050 -0.017 0.000 0.699 762 N CB -1.393 37.084 38.487 -0.017 0.000 1.040 762 N HN 1.073 nan 8.380 nan 0.000 0.555 763 G N -0.617 108.172 108.800 -0.018 0.000 2.302 763 G HA2 -0.355 3.606 3.960 0.003 0.000 0.263 763 G HA3 -0.355 3.606 3.960 0.003 0.000 0.263 763 G C 0.212 175.099 174.900 -0.023 0.000 0.995 763 G CA 0.678 45.767 45.100 -0.019 0.000 0.622 763 G HN 0.523 nan 8.290 nan 0.000 0.538 764 I N 2.167 122.722 120.570 -0.025 0.000 2.325 764 I HA 0.386 4.558 4.170 0.003 0.000 0.291 764 I C 0.196 176.294 176.117 -0.032 0.000 1.019 764 I CA -0.213 61.069 61.300 -0.030 0.000 1.302 764 I CB 1.548 39.529 38.000 -0.031 0.000 1.401 764 I HN 0.056 nan 8.210 nan 0.000 0.485 765 S N 3.992 119.671 115.700 -0.035 0.000 2.462 765 S HA 0.388 4.860 4.470 0.003 0.000 0.294 765 S C -0.118 174.455 174.600 -0.045 0.000 1.144 765 S CA -0.542 57.636 58.200 -0.037 0.000 1.088 765 S CB 1.355 64.533 63.200 -0.035 0.000 1.009 765 S HN 0.531 nan 8.310 nan 0.000 0.484 766 T N 3.522 118.049 114.554 -0.045 0.000 2.801 766 T HA 0.296 4.647 4.350 0.003 0.000 0.306 766 T C -0.135 174.533 174.700 -0.054 0.000 1.020 766 T CA -0.548 61.520 62.100 -0.054 0.000 0.948 766 T CB 0.448 69.285 68.868 -0.052 0.000 0.962 766 T HN 0.437 nan 8.240 nan 0.000 0.465 767 K N 4.367 124.730 120.400 -0.062 0.000 2.234 767 K HA 0.487 4.809 4.320 0.003 0.000 0.282 767 K C -0.640 175.919 176.600 -0.068 0.000 1.039 767 K CA -0.598 55.653 56.287 -0.061 0.000 0.928 767 K CB 0.511 32.973 32.500 -0.063 0.000 1.039 767 K HN 0.499 nan 8.250 nan 0.000 0.470 768 L N 4.970 126.157 121.223 -0.059 0.000 2.322 768 L HA 0.513 4.855 4.340 0.003 0.000 0.279 768 L C -0.131 176.702 176.870 -0.062 0.000 1.036 768 L CA -0.743 54.060 54.840 -0.063 0.000 0.807 768 L CB 1.520 43.547 42.059 -0.053 0.000 1.226 768 L HN 0.681 nan 8.230 nan 0.000 0.433 769 M N 3.267 122.824 119.600 -0.071 0.000 2.267 769 M HA 0.298 4.780 4.480 0.003 0.000 0.289 769 M C -1.077 175.171 176.300 -0.086 0.000 1.043 769 M CA -0.401 54.857 55.300 -0.070 0.000 0.928 769 M CB 2.109 34.665 32.600 -0.073 0.000 1.613 769 M HN 0.477 nan 8.290 nan 0.000 0.450 770 N N 5.900 124.542 118.700 -0.096 0.000 2.500 770 N HA 0.425 5.166 4.740 0.003 0.000 0.236 770 N C -1.235 174.138 175.510 -0.229 0.000 1.022 770 N CA -0.099 52.843 53.050 -0.180 0.000 0.935 770 N CB 0.671 39.054 38.487 -0.173 0.000 1.147 770 N HN 0.672 nan 8.380 nan 0.000 0.512 771 I N -0.443 119.982 120.570 -0.240 0.000 2.707 771 I HA 0.615 4.787 4.170 0.003 0.000 0.309 771 I C -1.111 174.784 176.117 -0.370 0.000 1.001 771 I CA -0.793 60.430 61.300 -0.129 0.000 1.129 771 I CB 1.234 39.284 38.000 0.082 0.000 1.308 771 I HN 0.045 nan 8.210 nan 0.000 0.466 772 F N 4.078 124.069 119.950 0.069 0.000 2.449 772 F HA 0.534 5.063 4.527 0.004 0.000 0.342 772 F C -0.093 175.612 175.800 -0.159 0.000 1.127 772 F CA -0.620 57.362 58.000 -0.031 0.000 0.975 772 F CB 1.622 40.580 39.000 -0.070 0.000 1.146 772 F HN 0.309 nan 8.300 nan 0.000 0.444 773 L N 4.632 125.858 121.223 0.006 0.000 2.456 773 L HA 0.135 4.477 4.340 0.003 0.000 0.272 773 L C 0.701 177.350 176.870 -0.367 0.000 1.189 773 L CA -0.394 54.337 54.840 -0.182 0.000 0.846 773 L CB 0.250 42.333 42.059 0.040 0.000 1.111 773 L HN 0.498 nan 8.230 nan 0.000 0.475 774 K N 1.540 121.500 120.400 -0.733 0.000 2.202 774 K HA 0.033 4.355 4.320 0.003 0.000 0.238 774 K C 0.351 176.879 176.600 -0.120 0.000 1.070 774 K CA -0.221 55.748 56.287 -0.529 0.000 0.859 774 K CB 0.285 32.320 32.500 -0.776 0.000 1.140 774 K HN 0.449 nan 8.250 nan 0.000 0.515 775 D N -0.134 120.175 120.400 -0.151 0.000 2.348 775 D HA -0.001 4.641 4.640 0.003 0.000 0.211 775 D C -0.101 176.273 176.300 0.124 0.000 0.998 775 D CA 0.403 54.325 54.000 -0.130 0.000 0.873 775 D CB 0.050 40.578 40.800 -0.454 0.000 0.925 775 D HN 0.240 nan 8.370 nan 0.000 0.524 776 S N 0.550 116.449 115.700 0.332 0.000 2.560 776 S HA 0.161 4.633 4.470 0.003 0.000 0.284 776 S C 0.717 175.349 174.600 0.054 0.000 1.327 776 S CA -0.228 58.178 58.200 0.342 0.000 1.055 776 S CB 0.993 64.326 63.200 0.220 0.000 0.868 776 S HN 0.104 nan 8.310 nan 0.000 0.506 777 I N 3.633 124.131 120.570 -0.121 0.000 2.310 777 I HA 0.263 4.435 4.170 0.003 0.000 0.287 777 I C 0.324 176.229 176.117 -0.353 0.000 1.073 777 I CA -0.044 61.065 61.300 -0.318 0.000 1.216 777 I CB -0.374 37.235 38.000 -0.651 0.000 1.415 777 I HN 0.737 nan 8.210 nan 0.000 0.480 778 T N 0.402 114.727 114.554 -0.383 0.000 2.626 778 T HA 0.366 4.717 4.350 0.003 0.000 0.299 778 T C -0.324 174.139 174.700 -0.395 0.000 1.181 778 T CA -0.756 61.083 62.100 -0.435 0.000 1.053 778 T CB 1.645 70.108 68.868 -0.675 0.000 1.566 778 T HN 0.139 nan 8.240 nan 0.000 0.486 779 T N 1.268 115.597 114.554 -0.374 0.000 2.779 779 T HA 0.492 4.844 4.350 0.003 0.000 0.280 779 T C -1.169 173.347 174.700 -0.307 0.000 0.987 779 T CA -0.433 61.508 62.100 -0.265 0.000 0.966 779 T CB 0.300 69.070 68.868 -0.163 0.000 0.933 779 T HN 0.431 nan 8.240 nan 0.000 0.442 780 W N 1.927 123.228 121.300 0.001 0.000 2.376 780 W HA 0.449 5.110 4.660 0.002 0.000 0.322 780 W C 0.739 177.229 176.519 -0.048 0.000 1.160 780 W CA -0.723 56.644 57.345 0.036 0.000 1.218 780 W CB 0.660 30.200 29.460 0.133 0.000 1.205 780 W HN 0.518 nan 8.180 nan 0.000 0.559 781 E N 3.496 123.822 120.200 0.209 0.000 2.133 781 E HA 0.360 4.712 4.350 0.003 0.000 0.274 781 E C -0.982 175.669 176.600 0.086 0.000 0.930 781 E CA -0.527 55.926 56.400 0.089 0.000 0.770 781 E CB 0.803 30.537 29.700 0.058 0.000 1.104 781 E HN 0.399 nan 8.360 nan 0.000 0.403 782 I N 5.468 126.081 120.570 0.072 0.000 2.321 782 I HA 0.205 4.376 4.170 0.003 0.000 0.291 782 I C -0.549 175.608 176.117 0.067 0.000 0.998 782 I CA -0.836 60.498 61.300 0.056 0.000 1.227 782 I CB 1.105 39.179 38.000 0.124 0.000 1.368 782 I HN 0.376 nan 8.210 nan 0.000 0.466 783 L N 7.439 128.675 121.223 0.021 0.000 2.294 783 L HA 0.673 5.014 4.340 0.003 0.000 0.283 783 L C -0.042 176.812 176.870 -0.027 0.000 1.015 783 L CA -0.116 54.734 54.840 0.016 0.000 0.831 783 L CB 1.145 43.221 42.059 0.029 0.000 1.217 783 L HN 0.660 nan 8.230 nan 0.000 0.420 784 A N 4.925 127.726 122.820 -0.032 0.000 2.301 784 A HA 0.792 5.114 4.320 0.003 0.000 0.312 784 A C -1.013 176.535 177.584 -0.059 0.000 1.182 784 A CA -0.483 51.514 52.037 -0.066 0.000 0.826 784 A CB 1.100 20.057 19.000 -0.072 0.000 1.134 784 A HN 0.512 nan 8.150 nan 0.000 0.501 785 V N 2.353 122.219 119.914 -0.081 0.000 2.577 785 V HA 0.591 4.713 4.120 0.003 0.000 0.303 785 V C 0.150 176.197 176.094 -0.078 0.000 1.042 785 V CA -0.299 61.959 62.300 -0.068 0.000 0.872 785 V CB 1.817 33.600 31.823 -0.067 0.000 0.998 785 V HN 1.129 nan 8.190 nan 0.000 0.423 786 S N 4.679 120.342 115.700 -0.062 0.000 2.578 786 S HA 0.936 5.408 4.470 0.003 0.000 0.301 786 S C -0.775 173.795 174.600 -0.051 0.000 1.091 786 S CA -0.763 57.400 58.200 -0.061 0.000 1.032 786 S CB 2.105 65.272 63.200 -0.055 0.000 1.064 786 S HN 0.676 nan 8.310 nan 0.000 0.508 787 M N 2.348 121.918 119.600 -0.050 0.000 2.327 787 M HA 0.641 5.123 4.480 0.003 0.000 0.298 787 M C -0.999 175.279 176.300 -0.037 0.000 1.065 787 M CA -0.063 55.213 55.300 -0.041 0.000 0.916 787 M CB 2.161 34.735 32.600 -0.042 0.000 1.630 787 M HN 0.829 nan 8.290 nan 0.000 0.442 788 S N 2.330 118.012 115.700 -0.030 0.000 2.536 788 S HA 0.442 4.914 4.470 0.003 0.000 0.287 788 S C 0.056 174.643 174.600 -0.022 0.000 1.101 788 S CA -0.564 57.620 58.200 -0.027 0.000 0.950 788 S CB 1.280 64.465 63.200 -0.026 0.000 1.056 788 S HN 0.844 nan 8.310 nan 0.000 0.481 789 D N 2.448 122.836 120.400 -0.020 0.000 2.117 789 D HA -0.015 4.626 4.640 0.003 0.000 0.197 789 D C 1.544 177.835 176.300 -0.015 0.000 0.987 789 D CA 1.449 55.439 54.000 -0.017 0.000 0.829 789 D CB 0.268 41.059 40.800 -0.016 0.000 0.961 789 D HN 0.501 nan 8.370 nan 0.000 0.460 790 K N -0.408 119.983 120.400 -0.016 0.000 2.202 790 K HA 0.079 4.401 4.320 0.003 0.000 0.201 790 K C 1.571 178.163 176.600 -0.014 0.000 1.051 790 K CA 0.482 56.760 56.287 -0.014 0.000 0.977 790 K CB 0.437 32.929 32.500 -0.014 0.000 0.792 790 K HN -0.023 nan 8.250 nan 0.000 0.469 791 K N 0.142 120.533 120.400 -0.016 0.000 2.354 791 K HA 0.125 4.447 4.320 0.003 0.000 0.194 791 K C 1.015 177.605 176.600 -0.016 0.000 1.038 791 K CA 0.630 56.907 56.287 -0.016 0.000 1.052 791 K CB 1.092 33.580 32.500 -0.019 0.000 0.861 791 K HN 0.293 nan 8.250 nan 0.000 0.535 792 G N 2.293 111.082 108.800 -0.017 0.000 2.512 792 G HA2 -0.309 3.653 3.960 0.003 0.000 0.254 792 G HA3 -0.309 3.653 3.960 0.003 0.000 0.254 792 G C -0.368 174.520 174.900 -0.020 0.000 1.199 792 G CA -0.114 44.976 45.100 -0.017 0.000 0.941 792 G HN 0.273 nan 8.290 nan 0.000 0.569 793 I N 0.272 120.831 120.570 -0.018 0.000 2.385 793 I HA 0.610 4.781 4.170 0.003 0.000 0.294 793 I C -0.021 176.084 176.117 -0.020 0.000 0.988 793 I CA -0.726 60.561 61.300 -0.021 0.000 1.265 793 I CB 1.135 39.125 38.000 -0.017 0.000 1.388 793 I HN 0.899 nan 8.210 nan 0.000 0.480 794 C N 8.301 127.587 119.300 -0.025 0.000 2.432 794 C HA 0.538 5.000 4.460 0.003 0.000 0.334 794 C C -0.657 174.318 174.990 -0.025 0.000 1.155 794 C CA -0.571 58.434 59.018 -0.023 0.000 1.335 794 C CB 0.708 28.433 27.740 -0.025 0.000 1.964 794 C HN 0.647 nan 8.230 nan 0.000 0.444 795 V N 7.446 127.350 119.914 -0.017 0.000 2.407 795 V HA 0.806 4.928 4.120 0.003 0.000 0.278 795 V C 0.599 176.687 176.094 -0.010 0.000 1.037 795 V CA 0.474 62.766 62.300 -0.015 0.000 0.900 795 V CB 0.945 32.764 31.823 -0.007 0.000 0.983 795 V HN 1.255 nan 8.190 nan 0.000 0.459 796 A N 5.104 127.917 122.820 -0.012 0.000 2.296 796 A HA 0.475 4.796 4.320 0.003 0.000 0.264 796 A C 0.123 177.714 177.584 0.011 0.000 1.097 796 A CA -0.487 51.547 52.037 -0.007 0.000 0.811 796 A CB 0.066 19.056 19.000 -0.016 0.000 1.072 796 A HN 0.921 nan 8.150 nan 0.000 0.495 797 D N 0.811 121.223 120.400 0.020 0.000 2.372 797 D HA 0.408 5.049 4.640 0.003 0.000 0.243 797 D C -2.192 174.145 176.300 0.063 0.000 1.121 797 D CA -0.523 53.499 54.000 0.037 0.000 0.898 797 D CB 0.069 40.892 40.800 0.039 0.000 1.202 797 D HN 0.218 nan 8.370 nan 0.000 0.428 798 P HA 0.187 nan 4.420 nan 0.000 0.272 798 P C -0.761 176.630 177.300 0.151 0.000 1.223 798 P CA -0.351 62.800 63.100 0.086 0.000 0.784 798 P CB 0.357 32.088 31.700 0.052 0.000 0.923 799 F N 1.294 121.244 119.950 0.000 0.000 2.493 799 F HA 0.365 4.893 4.527 0.002 0.000 0.329 799 F C -0.309 175.507 175.800 0.027 0.000 1.126 799 F CA -0.733 57.270 58.000 0.005 0.000 0.937 799 F CB 1.518 40.512 39.000 -0.011 0.000 1.146 799 F HN 0.230 nan 8.300 nan 0.000 0.442 800 E N 4.874 124.654 120.200 -0.699 0.000 2.175 800 E HA 0.562 4.913 4.350 0.003 0.000 0.278 800 E C -1.341 174.847 176.600 -0.687 0.000 0.969 800 E CA -0.947 55.151 56.400 -0.502 0.000 0.796 800 E CB 2.491 32.042 29.700 -0.248 0.000 1.104 800 E HN 0.423 nan 8.360 nan 0.000 0.395 801 V N 2.715 122.441 119.914 -0.313 0.000 2.483 801 V HA 0.260 4.381 4.120 0.003 0.000 0.297 801 V C -0.199 175.908 176.094 0.021 0.000 1.027 801 V CA -0.801 61.430 62.300 -0.114 0.000 0.855 801 V CB 1.917 33.786 31.823 0.077 0.000 0.995 801 V HN 0.670 nan 8.190 nan 0.000 0.424 802 T N 4.481 119.022 114.554 -0.023 0.000 2.744 802 T HA 0.531 4.883 4.350 0.003 0.000 0.291 802 T C -0.201 174.498 174.700 -0.002 0.000 0.957 802 T CA -0.295 61.777 62.100 -0.046 0.000 1.002 802 T CB 1.356 70.174 68.868 -0.084 0.000 0.919 802 T HN 0.373 nan 8.240 nan 0.000 0.468 803 V N 5.146 125.053 119.914 -0.012 0.000 2.384 803 V HA 0.690 4.811 4.120 0.003 0.000 0.287 803 V C -0.215 175.817 176.094 -0.104 0.000 1.020 803 V CA -0.711 61.600 62.300 0.018 0.000 0.850 803 V CB 1.282 33.200 31.823 0.159 0.000 0.987 803 V HN 0.819 nan 8.190 nan 0.000 0.436 804 M N 4.569 124.113 119.600 -0.094 0.000 2.531 804 M HA 0.599 5.081 4.480 0.003 0.000 0.286 804 M C -1.275 174.980 176.300 -0.075 0.000 1.232 804 M CA -0.127 55.081 55.300 -0.154 0.000 0.877 804 M CB 2.494 35.018 32.600 -0.126 0.000 1.726 804 M HN 0.660 nan 8.290 nan 0.000 0.463 805 Q N 0.887 120.655 119.800 -0.054 0.000 2.456 805 Q HA 0.395 4.737 4.340 0.003 0.000 0.284 805 Q C -0.671 175.527 176.000 0.329 0.000 1.061 805 Q CA -0.753 55.128 55.803 0.130 0.000 0.799 805 Q CB 2.231 31.062 28.738 0.156 0.000 1.445 805 Q HN 0.758 nan 8.270 nan 0.000 0.411 806 D N 0.215 120.819 120.400 0.341 0.000 2.240 806 D HA 0.014 4.656 4.640 0.003 0.000 0.206 806 D C -0.305 176.285 176.300 0.485 0.000 0.963 806 D CA 1.043 55.284 54.000 0.401 0.000 0.863 806 D CB 0.451 41.418 40.800 0.278 0.000 0.973 806 D HN 0.227 nan 8.370 nan 0.000 0.501 807 F N 1.751 121.880 119.950 0.300 0.000 2.460 807 F HA 0.417 4.945 4.527 0.002 0.000 0.341 807 F C -1.342 174.667 175.800 0.349 0.000 1.130 807 F CA -1.219 56.916 58.000 0.226 0.000 0.962 807 F CB 0.734 39.817 39.000 0.139 0.000 1.171 807 F HN -0.231 nan 8.300 nan 0.000 0.436 808 F N 4.877 124.513 119.950 -0.523 0.000 2.668 808 F HA 0.740 5.269 4.527 0.002 0.000 0.309 808 F C -1.908 173.657 175.800 -0.393 0.000 1.117 808 F CA -1.654 56.083 58.000 -0.438 0.000 0.951 808 F CB 0.941 39.881 39.000 -0.100 0.000 1.323 808 F HN 0.204 nan 8.300 nan 0.000 0.451 809 I N 1.791 122.307 120.570 -0.090 0.000 2.385 809 I HA 0.308 4.480 4.170 0.003 0.000 0.294 809 I C -0.957 175.281 176.117 0.202 0.000 0.988 809 I CA -0.284 61.000 61.300 -0.026 0.000 1.265 809 I CB 1.226 39.223 38.000 -0.005 0.000 1.388 809 I HN 0.551 nan 8.210 nan 0.000 0.480 810 D N 6.314 126.825 120.400 0.185 0.000 2.414 810 D HA 0.345 4.986 4.640 0.003 0.000 0.232 810 D C -1.241 175.099 176.300 0.067 0.000 1.070 810 D CA -0.474 53.638 54.000 0.187 0.000 0.839 810 D CB 1.341 42.337 40.800 0.327 0.000 1.079 810 D HN 0.215 nan 8.370 nan 0.000 0.521 811 L N 4.877 126.099 121.223 -0.000 0.000 2.262 811 L HA 0.459 4.801 4.340 0.003 0.000 0.288 811 L C -0.537 176.311 176.870 -0.037 0.000 1.035 811 L CA -0.408 54.422 54.840 -0.016 0.000 0.820 811 L CB 0.597 42.639 42.059 -0.029 0.000 1.204 811 L HN 0.232 nan 8.230 nan 0.000 0.424 812 R N 6.835 127.328 120.500 -0.010 0.000 2.565 812 R HA 0.379 4.720 4.340 0.003 0.000 0.286 812 R C -0.848 175.450 176.300 -0.004 0.000 1.256 812 R CA -0.283 55.812 56.100 -0.008 0.000 1.238 812 R CB -0.381 29.922 30.300 0.005 0.000 1.153 812 R HN 0.628 nan 8.270 nan 0.000 0.553 813 L N 3.767 124.982 121.223 -0.013 0.000 2.375 813 L HA 0.425 4.767 4.340 0.003 0.000 0.271 813 L C -1.391 175.493 176.870 0.023 0.000 1.107 813 L CA -1.899 52.940 54.840 -0.002 0.000 0.806 813 L CB 0.487 42.536 42.059 -0.016 0.000 1.146 813 L HN 0.166 nan 8.230 nan 0.000 0.447 814 P HA 0.006 nan 4.420 nan 0.000 0.275 814 P C 0.169 177.526 177.300 0.095 0.000 1.266 814 P CA -0.330 62.813 63.100 0.072 0.000 0.793 814 P CB 0.627 32.370 31.700 0.073 0.000 1.074 815 Y N 0.637 120.949 120.300 0.019 0.000 2.114 815 Y HA -0.110 4.442 4.550 0.003 0.000 0.284 815 Y C 0.943 176.862 175.900 0.032 0.000 1.143 815 Y CA 1.994 60.107 58.100 0.022 0.000 1.135 815 Y CB -0.143 38.327 38.460 0.017 0.000 0.980 815 Y HN 0.495 nan 8.280 nan 0.000 0.499 816 S N -0.461 115.249 115.700 0.015 0.000 2.618 816 S HA 0.697 5.169 4.470 0.003 0.000 0.277 816 S C -1.085 173.538 174.600 0.037 0.000 1.138 816 S CA -0.294 57.867 58.200 -0.064 0.000 0.844 816 S CB 1.875 65.045 63.200 -0.050 0.000 1.127 816 S HN 0.633 nan 8.310 nan 0.000 0.474 817 V N -1.350 118.579 119.914 0.024 0.000 3.007 817 V HA 0.864 4.986 4.120 0.003 0.000 0.311 817 V C -0.578 175.533 176.094 0.027 0.000 1.120 817 V CA -0.965 61.363 62.300 0.046 0.000 0.980 817 V CB 1.290 33.160 31.823 0.078 0.000 1.033 817 V HN 0.858 nan 8.190 nan 0.000 0.429 818 V N 2.614 122.546 119.914 0.029 0.000 2.607 818 V HA 0.428 4.550 4.120 0.003 0.000 0.289 818 V C 0.818 176.914 176.094 0.003 0.000 1.053 818 V CA -0.486 61.822 62.300 0.014 0.000 0.996 818 V CB 1.267 33.102 31.823 0.019 0.000 0.995 818 V HN 1.018 nan 8.190 nan 0.000 0.476 819 R N 4.371 124.861 120.500 -0.016 0.000 2.538 819 R HA 0.009 4.351 4.340 0.003 0.000 0.282 819 R C 0.559 176.848 176.300 -0.017 0.000 1.009 819 R CA 0.489 56.568 56.100 -0.034 0.000 1.063 819 R CB -0.095 30.175 30.300 -0.049 0.000 0.945 819 R HN 0.916 nan 8.270 nan 0.000 0.414 820 N N 1.334 120.025 118.700 -0.016 0.000 2.948 820 N HA -0.167 4.574 4.740 0.003 0.000 0.239 820 N C -1.259 174.260 175.510 0.014 0.000 0.954 820 N CA 1.247 54.295 53.050 -0.002 0.000 0.941 820 N CB -0.711 37.772 38.487 -0.007 0.000 1.101 820 N HN 0.718 nan 8.380 nan 0.000 0.579 821 E N 1.010 121.223 120.200 0.023 0.000 2.197 821 E HA 0.186 4.538 4.350 0.003 0.000 0.281 821 E C 0.183 176.812 176.600 0.048 0.000 0.995 821 E CA -0.330 56.089 56.400 0.032 0.000 0.808 821 E CB 1.362 31.081 29.700 0.032 0.000 1.093 821 E HN 0.136 nan 8.360 nan 0.000 0.394 822 Q N 2.668 122.495 119.800 0.044 0.000 2.296 822 Q HA 0.261 4.603 4.340 0.003 0.000 0.262 822 Q C -0.710 175.323 176.000 0.054 0.000 0.981 822 Q CA -0.440 55.395 55.803 0.053 0.000 0.905 822 Q CB 0.797 29.560 28.738 0.043 0.000 1.186 822 Q HN 0.403 nan 8.270 nan 0.000 0.399 823 V N 0.463 120.417 119.914 0.066 0.000 3.102 823 V HA 0.615 4.736 4.120 0.003 0.000 0.312 823 V C -0.989 175.139 176.094 0.056 0.000 1.135 823 V CA -1.032 61.303 62.300 0.058 0.000 1.022 823 V CB 1.947 33.809 31.823 0.064 0.000 1.056 823 V HN 0.859 nan 8.190 nan 0.000 0.436 824 E N 2.026 122.252 120.200 0.044 0.000 2.158 824 E HA 0.610 4.962 4.350 0.003 0.000 0.271 824 E C -1.119 175.501 176.600 0.033 0.000 0.911 824 E CA -0.715 55.709 56.400 0.039 0.000 0.767 824 E CB 1.833 31.546 29.700 0.022 0.000 1.120 824 E HN 0.837 nan 8.360 nan 0.000 0.405 825 I N 0.859 121.454 120.570 0.043 0.000 2.863 825 I HA 0.629 4.800 4.170 0.003 0.000 0.311 825 I C -0.452 175.678 176.117 0.021 0.000 1.026 825 I CA -1.079 60.241 61.300 0.033 0.000 1.077 825 I CB 1.751 39.771 38.000 0.033 0.000 1.262 825 I HN 0.189 nan 8.210 nan 0.000 0.461 826 R N 2.947 123.449 120.500 0.004 0.000 2.599 826 R HA 0.734 5.075 4.340 0.003 0.000 0.295 826 R C -1.201 175.093 176.300 -0.011 0.000 0.963 826 R CA -0.989 55.090 56.100 -0.035 0.000 0.883 826 R CB 2.066 32.338 30.300 -0.047 0.000 1.171 826 R HN 0.897 nan 8.270 nan 0.000 0.450 827 A N 2.944 125.741 122.820 -0.037 0.000 2.267 827 A HA 0.477 4.798 4.320 0.003 0.000 0.315 827 A C -0.308 177.229 177.584 -0.078 0.000 1.297 827 A CA -0.649 51.387 52.037 -0.003 0.000 0.865 827 A CB 0.832 19.893 19.000 0.103 0.000 1.165 827 A HN 0.376 nan 8.150 nan 0.000 0.513 828 V N 4.279 124.147 119.914 -0.075 0.000 2.383 828 V HA 0.320 4.442 4.120 0.003 0.000 0.275 828 V C -0.038 175.893 176.094 -0.273 0.000 1.036 828 V CA -0.198 61.985 62.300 -0.196 0.000 0.889 828 V CB 0.865 32.583 31.823 -0.176 0.000 0.985 828 V HN 0.723 nan 8.190 nan 0.000 0.459 829 L N 5.673 126.670 121.223 -0.377 0.000 2.282 829 L HA 0.550 4.892 4.340 0.003 0.000 0.288 829 L C -0.931 175.583 176.870 -0.593 0.000 1.033 829 L CA -0.482 54.134 54.840 -0.373 0.000 0.807 829 L CB 0.808 42.776 42.059 -0.152 0.000 1.209 829 L HN 0.509 nan 8.230 nan 0.000 0.423 830 Y N 1.793 121.717 120.300 -0.626 0.000 2.360 830 Y HA 0.335 4.887 4.550 0.003 0.000 0.337 830 Y C 0.224 175.874 175.900 -0.416 0.000 1.039 830 Y CA -0.521 57.164 58.100 -0.691 0.000 1.109 830 Y CB 1.734 39.508 38.460 -1.143 0.000 1.201 830 Y HN 0.500 nan 8.280 nan 0.000 0.458 831 N N 2.140 120.703 118.700 -0.228 0.000 2.623 831 N HA 0.180 4.921 4.740 0.003 0.000 0.256 831 N C -1.429 173.996 175.510 -0.142 0.000 1.045 831 N CA -0.511 52.523 53.050 -0.028 0.000 0.863 831 N CB 0.184 38.685 38.487 0.024 0.000 1.182 831 N HN 0.501 nan 8.380 nan 0.000 0.523 832 Y N 1.303 121.697 120.300 0.157 0.000 2.532 832 Y HA 0.332 4.884 4.550 0.003 0.000 0.283 832 Y C 0.620 176.586 175.900 0.110 0.000 1.181 832 Y CA -0.325 57.856 58.100 0.135 0.000 1.256 832 Y CB 0.157 38.712 38.460 0.159 0.000 1.112 832 Y HN 0.184 nan 8.280 nan 0.000 0.521 833 R N 0.090 120.706 120.500 0.193 0.000 2.539 833 R HA 0.074 4.416 4.340 0.003 0.000 0.275 833 R C 0.709 177.066 176.300 0.095 0.000 1.077 833 R CA -0.251 55.927 56.100 0.131 0.000 1.097 833 R CB 0.846 31.201 30.300 0.092 0.000 1.018 833 R HN 0.169 nan 8.270 nan 0.000 0.483 834 Q N 1.231 121.079 119.800 0.080 0.000 2.096 834 Q HA -0.062 4.280 4.340 0.003 0.000 0.197 834 Q C 0.771 176.796 176.000 0.042 0.000 0.964 834 Q CA 1.777 57.618 55.803 0.063 0.000 0.838 834 Q CB 0.146 28.918 28.738 0.057 0.000 0.906 834 Q HN 0.529 nan 8.270 nan 0.000 0.444 835 N N -1.260 117.459 118.700 0.033 0.000 2.564 835 N HA 0.073 4.815 4.740 0.003 0.000 0.202 835 N C -0.529 174.992 175.510 0.018 0.000 1.052 835 N CA 0.056 53.119 53.050 0.022 0.000 0.872 835 N CB 0.420 38.917 38.487 0.018 0.000 1.303 835 N HN 0.077 nan 8.380 nan 0.000 0.440 836 Q N 1.694 121.504 119.800 0.016 0.000 2.255 836 Q HA 0.041 4.382 4.340 0.003 0.000 0.280 836 Q C -0.371 175.640 176.000 0.019 0.000 1.068 836 Q CA 0.283 56.094 55.803 0.014 0.000 0.911 836 Q CB 0.329 29.061 28.738 -0.011 0.000 1.157 836 Q HN 0.389 nan 8.270 nan 0.000 0.380 837 E N 2.916 123.128 120.200 0.021 0.000 2.301 837 E HA 0.381 4.733 4.350 0.003 0.000 0.275 837 E C -0.995 175.621 176.600 0.028 0.000 1.030 837 E CA -0.510 55.899 56.400 0.015 0.000 0.852 837 E CB 0.866 30.570 29.700 0.006 0.000 1.060 837 E HN 0.421 nan 8.360 nan 0.000 0.401 838 L N 3.076 124.308 121.223 0.015 0.000 2.298 838 L HA 0.362 4.703 4.340 0.003 0.000 0.284 838 L C 0.031 176.910 176.870 0.015 0.000 1.013 838 L CA -0.923 53.923 54.840 0.009 0.000 0.824 838 L CB 1.389 43.417 42.059 -0.052 0.000 1.221 838 L HN 0.620 nan 8.230 nan 0.000 0.418 839 K N 3.793 124.220 120.400 0.045 0.000 2.310 839 K HA 0.400 4.722 4.320 0.003 0.000 0.290 839 K C -0.798 175.901 176.600 0.165 0.000 1.077 839 K CA -0.255 56.073 56.287 0.069 0.000 0.922 839 K CB 1.122 33.635 32.500 0.021 0.000 1.057 839 K HN 0.430 nan 8.250 nan 0.000 0.479 840 V N 3.762 123.756 119.914 0.132 0.000 2.769 840 V HA 0.548 4.670 4.120 0.003 0.000 0.312 840 V C -1.276 174.913 176.094 0.158 0.000 1.061 840 V CA -1.049 61.312 62.300 0.102 0.000 0.931 840 V CB 1.811 33.650 31.823 0.028 0.000 1.010 840 V HN 0.841 nan 8.190 nan 0.000 0.433 841 R N 3.959 124.502 120.500 0.072 0.000 2.265 841 R HA 0.726 5.068 4.340 0.003 0.000 0.328 841 R C -1.148 175.185 176.300 0.056 0.000 0.969 841 R CA -0.439 55.700 56.100 0.065 0.000 0.832 841 R CB 1.477 31.750 30.300 -0.045 0.000 1.139 841 R HN 0.814 nan 8.270 nan 0.000 0.457 842 V N 2.074 122.035 119.914 0.079 0.000 2.713 842 V HA 0.540 4.661 4.120 0.003 0.000 0.307 842 V C -0.110 176.027 176.094 0.071 0.000 1.052 842 V CA -0.780 61.578 62.300 0.096 0.000 0.967 842 V CB 1.659 33.552 31.823 0.117 0.000 1.019 842 V HN 0.783 nan 8.190 nan 0.000 0.459 843 E N 1.747 121.974 120.200 0.045 0.000 2.321 843 E HA 0.445 4.797 4.350 0.003 0.000 0.281 843 E C -1.955 174.524 176.600 -0.202 0.000 0.910 843 E CA -0.820 55.549 56.400 -0.051 0.000 0.770 843 E CB 2.512 32.197 29.700 -0.026 0.000 1.225 843 E HN 0.700 nan 8.360 nan 0.000 0.417 844 L N 5.063 126.001 121.223 -0.475 0.000 2.281 844 L HA 0.354 4.696 4.340 0.003 0.000 0.285 844 L C -1.299 175.438 176.870 -0.221 0.000 1.074 844 L CA -0.262 54.225 54.840 -0.588 0.000 0.817 844 L CB 0.544 41.963 42.059 -1.066 0.000 1.168 844 L HN 0.504 nan 8.230 nan 0.000 0.434 845 L N 4.712 125.844 121.223 -0.153 0.000 2.417 845 L HA 0.249 4.591 4.340 0.003 0.000 0.268 845 L C -0.080 176.787 176.870 -0.006 0.000 1.158 845 L CA 0.059 54.874 54.840 -0.041 0.000 0.819 845 L CB 0.535 42.578 42.059 -0.026 0.000 1.112 845 L HN 0.667 nan 8.230 nan 0.000 0.458 846 H N 3.284 122.342 119.070 -0.019 0.000 2.929 846 H HA 0.194 4.751 4.556 0.003 0.000 0.317 846 H C -0.511 174.838 175.328 0.034 0.000 1.031 846 H CA 0.420 56.474 56.048 0.010 0.000 1.466 846 H CB 0.279 30.051 29.762 0.017 0.000 1.482 846 H HN 0.504 nan 8.280 nan 0.000 0.561 847 N N 5.391 123.791 118.700 -0.499 0.000 2.461 847 N HA 0.210 4.952 4.740 0.003 0.000 0.284 847 N C -2.334 172.921 175.510 -0.425 0.000 1.049 847 N CA -2.353 50.506 53.050 -0.317 0.000 0.889 847 N CB 2.036 40.563 38.487 0.068 0.000 1.365 847 N HN 0.412 nan 8.380 nan 0.000 0.499 848 P HA 0.026 nan 4.420 nan 0.000 0.228 848 P C 0.586 177.828 177.300 -0.097 0.000 1.151 848 P CA 0.622 63.632 63.100 -0.151 0.000 0.770 848 P CB 0.299 32.004 31.700 0.009 0.000 0.786 849 A N -2.148 120.601 122.820 -0.117 0.000 2.206 849 A HA 0.095 4.417 4.320 0.003 0.000 0.211 849 A C 0.444 177.729 177.584 -0.499 0.000 1.158 849 A CA 0.701 52.575 52.037 -0.272 0.000 0.761 849 A CB -0.731 18.082 19.000 -0.312 0.000 0.801 849 A HN 0.097 nan 8.150 nan 0.000 0.473 850 F N -2.652 117.238 119.950 -0.102 0.000 2.576 850 F HA 0.467 4.996 4.527 0.003 0.000 0.313 850 F C 0.034 175.798 175.800 -0.060 0.000 1.078 850 F CA -1.086 56.870 58.000 -0.073 0.000 0.921 850 F CB 1.341 40.296 39.000 -0.076 0.000 1.232 850 F HN -0.076 nan 8.300 nan 0.000 0.459 851 C N 2.943 122.345 119.300 0.169 0.000 2.330 851 C HA 0.859 5.320 4.460 0.003 0.000 0.344 851 C C -0.076 174.982 174.990 0.113 0.000 1.273 851 C CA 0.059 59.145 59.018 0.112 0.000 1.879 851 C CB -1.017 26.766 27.740 0.071 0.000 2.376 851 C HN 0.914 nan 8.230 nan 0.000 0.534 852 S N 4.697 120.447 115.700 0.082 0.000 2.757 852 S HA 0.459 4.931 4.470 0.003 0.000 0.285 852 S C 0.046 174.632 174.600 -0.023 0.000 1.196 852 S CA -0.763 57.461 58.200 0.039 0.000 0.856 852 S CB 0.672 63.901 63.200 0.048 0.000 1.212 852 S HN 0.624 nan 8.310 nan 0.000 0.516 853 L N 0.627 121.748 121.223 -0.169 0.000 2.599 853 L HA 0.355 4.697 4.340 0.003 0.000 0.230 853 L C 1.135 177.897 176.870 -0.180 0.000 1.141 853 L CA 0.472 55.142 54.840 -0.284 0.000 0.877 853 L CB -0.604 41.094 42.059 -0.601 0.000 1.009 853 L HN 0.774 nan 8.230 nan 0.000 0.447 854 A N 0.701 123.503 122.820 -0.029 0.000 2.309 854 A HA 0.493 4.815 4.320 0.003 0.000 0.290 854 A C 0.493 178.181 177.584 0.173 0.000 1.206 854 A CA -0.257 51.845 52.037 0.108 0.000 0.850 854 A CB 0.049 19.147 19.000 0.163 0.000 1.118 854 A HN 0.271 nan 8.150 nan 0.000 0.523 855 T N -0.495 114.079 114.554 0.033 0.000 2.919 855 T HA 0.466 4.817 4.350 0.003 0.000 0.282 855 T C 1.271 175.668 174.700 -0.505 0.000 1.020 855 T CA 0.174 62.185 62.100 -0.148 0.000 0.994 855 T CB 0.665 69.473 68.868 -0.099 0.000 1.180 855 T HN 0.380 nan 8.240 nan 0.000 0.566 856 T N 0.552 114.667 114.554 -0.733 0.000 2.720 856 T HA -0.061 4.290 4.350 0.003 0.000 0.268 856 T C 1.166 175.730 174.700 -0.227 0.000 1.037 856 T CA 1.381 63.162 62.100 -0.533 0.000 1.144 856 T CB -0.289 68.389 68.868 -0.316 0.000 0.864 856 T HN 0.568 nan 8.240 nan 0.000 0.444 857 K N 0.448 120.753 120.400 -0.158 0.000 2.593 857 K HA 0.332 4.653 4.320 0.003 0.000 0.208 857 K C 0.160 176.726 176.600 -0.056 0.000 1.051 857 K CA -0.157 56.080 56.287 -0.083 0.000 1.111 857 K CB 0.719 33.182 32.500 -0.062 0.000 0.849 857 K HN 0.036 nan 8.250 nan 0.000 0.479 858 R N 0.886 121.352 120.500 -0.058 0.000 2.522 858 R HA 0.254 4.596 4.340 0.003 0.000 0.273 858 R C -1.389 174.916 176.300 0.010 0.000 1.133 858 R CA -0.595 55.493 56.100 -0.019 0.000 0.969 858 R CB 1.146 31.435 30.300 -0.018 0.000 1.235 858 R HN 0.057 nan 8.270 nan 0.000 0.433 859 R N 1.920 122.440 120.500 0.032 0.000 2.357 859 R HA 0.140 4.482 4.340 0.003 0.000 0.296 859 R C -0.373 176.005 176.300 0.129 0.000 1.052 859 R CA -0.632 55.507 56.100 0.065 0.000 0.988 859 R CB 0.678 31.004 30.300 0.043 0.000 1.025 859 R HN 0.400 nan 8.270 nan 0.000 0.469 860 H N 3.817 122.896 119.070 0.014 0.000 2.702 860 H HA 0.103 4.661 4.556 0.003 0.000 0.252 860 H C -0.915 174.449 175.328 0.060 0.000 1.493 860 H CA -0.514 55.554 56.048 0.034 0.000 1.273 860 H CB 0.075 29.844 29.762 0.011 0.000 1.537 860 H HN 0.486 nan 8.280 nan 0.000 0.547 861 Q N 2.571 122.441 119.800 0.116 0.000 2.377 861 Q HA 0.519 4.861 4.340 0.003 0.000 0.271 861 Q C -1.146 174.892 176.000 0.063 0.000 1.077 861 Q CA -1.190 54.640 55.803 0.046 0.000 0.820 861 Q CB 2.610 31.376 28.738 0.047 0.000 1.347 861 Q HN 0.470 nan 8.270 nan 0.000 0.444 862 Q N 1.133 120.962 119.800 0.047 0.000 2.375 862 Q HA 0.462 4.803 4.340 0.003 0.000 0.271 862 Q C -1.082 174.956 176.000 0.063 0.000 1.074 862 Q CA -0.800 55.030 55.803 0.046 0.000 0.808 862 Q CB 2.698 31.442 28.738 0.009 0.000 1.327 862 Q HN 0.647 nan 8.270 nan 0.000 0.441 863 T N 1.526 116.119 114.554 0.064 0.000 2.829 863 T HA 0.587 4.938 4.350 0.003 0.000 0.282 863 T C -0.217 174.505 174.700 0.036 0.000 0.990 863 T CA -0.598 61.553 62.100 0.085 0.000 1.028 863 T CB 1.045 69.957 68.868 0.074 0.000 0.951 863 T HN 0.464 nan 8.240 nan 0.000 0.460 864 V N -0.074 119.866 119.914 0.043 0.000 3.114 864 V HA 0.923 5.045 4.120 0.003 0.000 0.308 864 V C -0.434 175.665 176.094 0.009 0.000 1.168 864 V CA -1.232 61.073 62.300 0.010 0.000 1.015 864 V CB 1.957 33.779 31.823 -0.000 0.000 1.050 864 V HN 0.933 nan 8.190 nan 0.000 0.433 865 T N 0.524 115.070 114.554 -0.013 0.000 2.833 865 T HA 0.762 5.114 4.350 0.003 0.000 0.297 865 T C -0.570 174.118 174.700 -0.020 0.000 1.015 865 T CA -0.256 61.835 62.100 -0.014 0.000 0.963 865 T CB 0.538 69.391 68.868 -0.025 0.000 0.955 865 T HN 0.705 nan 8.240 nan 0.000 0.449 866 I N 4.835 125.397 120.570 -0.013 0.000 2.321 866 I HA 0.378 4.550 4.170 0.003 0.000 0.291 866 I C -2.301 173.800 176.117 -0.026 0.000 0.998 866 I CA -2.773 58.509 61.300 -0.030 0.000 1.227 866 I CB 1.446 39.433 38.000 -0.021 0.000 1.368 866 I HN 0.334 nan 8.210 nan 0.000 0.466 867 P HA 0.131 nan 4.420 nan 0.000 0.272 867 P C -2.461 174.821 177.300 -0.029 0.000 1.240 867 P CA -1.129 61.954 63.100 -0.028 0.000 0.791 867 P CB -0.327 31.354 31.700 -0.033 0.000 0.978 868 P HA -0.082 nan 4.420 nan 0.000 0.268 868 P C -0.186 177.104 177.300 -0.018 0.000 1.208 868 P CA 0.378 63.477 63.100 -0.002 0.000 0.777 868 P CB 0.069 31.778 31.700 0.016 0.000 0.875 869 K N -1.068 119.320 120.400 -0.020 0.000 3.148 869 K HA -0.122 4.200 4.320 0.003 0.000 0.267 869 K C 0.155 176.697 176.600 -0.097 0.000 0.996 869 K CA 1.062 57.333 56.287 -0.028 0.000 0.737 869 K CB -2.263 30.269 32.500 0.054 0.000 1.308 869 K HN 0.868 nan 8.250 nan 0.000 0.470 870 S N -2.298 113.289 115.700 -0.188 0.000 2.656 870 S HA 0.778 5.249 4.470 0.003 0.000 0.273 870 S C -0.422 173.990 174.600 -0.314 0.000 1.168 870 S CA -0.129 57.955 58.200 -0.194 0.000 0.817 870 S CB 2.648 65.774 63.200 -0.123 0.000 1.146 870 S HN 0.412 nan 8.310 nan 0.000 0.475 871 S N -0.000 115.493 115.700 -0.344 0.000 2.632 871 S HA 0.862 5.333 4.470 0.003 0.000 0.289 871 S C -1.393 172.984 174.600 -0.372 0.000 1.115 871 S CA -0.816 57.054 58.200 -0.550 0.000 0.889 871 S CB 1.430 64.009 63.200 -1.034 0.000 1.116 871 S HN 1.151 nan 8.310 nan 0.000 0.486 872 L N 1.243 122.240 121.223 -0.377 0.000 2.439 872 L HA 0.594 4.936 4.340 0.003 0.000 0.270 872 L C -0.600 176.121 176.870 -0.248 0.000 0.972 872 L CA -0.045 54.649 54.840 -0.244 0.000 0.836 872 L CB 2.274 44.231 42.059 -0.170 0.000 1.255 872 L HN 0.847 nan 8.230 nan 0.000 0.404 873 S N 2.897 118.475 115.700 -0.202 0.000 2.505 873 S HA 0.495 4.967 4.470 0.003 0.000 0.276 873 S C -0.469 174.020 174.600 -0.185 0.000 1.274 873 S CA -0.403 57.690 58.200 -0.179 0.000 1.053 873 S CB 0.811 63.927 63.200 -0.141 0.000 0.919 873 S HN 0.364 nan 8.310 nan 0.000 0.490 874 V N 7.726 127.506 119.914 -0.223 0.000 2.334 874 V HA 0.381 4.503 4.120 0.003 0.000 0.281 874 V C -2.111 173.693 176.094 -0.484 0.000 1.016 874 V CA -1.922 60.176 62.300 -0.337 0.000 0.832 874 V CB 1.260 32.873 31.823 -0.349 0.000 0.999 874 V HN 0.647 nan 8.190 nan 0.000 0.439 875 P HA 0.441 nan 4.420 nan 0.000 0.282 875 P C -1.651 175.352 177.300 -0.496 0.000 1.249 875 P CA -0.409 62.488 63.100 -0.339 0.000 0.806 875 P CB 0.963 32.563 31.700 -0.166 0.000 0.984 876 Y N 0.297 120.595 120.300 -0.003 0.000 2.391 876 Y HA 0.367 4.918 4.550 0.003 0.000 0.341 876 Y C 0.241 176.162 175.900 0.034 0.000 0.965 876 Y CA -1.171 56.950 58.100 0.036 0.000 1.067 876 Y CB 2.166 40.626 38.460 -0.001 0.000 1.199 876 Y HN 0.175 nan 8.280 nan 0.000 0.450 877 V N 4.053 124.105 119.914 0.229 0.000 2.370 877 V HA 0.820 4.942 4.120 0.003 0.000 0.283 877 V C -0.447 175.715 176.094 0.113 0.000 1.023 877 V CA -0.655 61.722 62.300 0.128 0.000 0.857 877 V CB 0.730 32.605 31.823 0.087 0.000 0.985 877 V HN 0.689 nan 8.190 nan 0.000 0.443 878 I N 2.975 123.600 120.570 0.093 0.000 2.730 878 I HA 0.875 5.047 4.170 0.003 0.000 0.298 878 I C -1.071 175.137 176.117 0.151 0.000 1.089 878 I CA -1.130 60.233 61.300 0.105 0.000 1.041 878 I CB 2.533 40.542 38.000 0.016 0.000 1.235 878 I HN 0.372 nan 8.210 nan 0.000 0.423 879 V N 4.679 124.702 119.914 0.182 0.000 2.350 879 V HA 0.404 4.526 4.120 0.003 0.000 0.285 879 V C -2.291 173.910 176.094 0.178 0.000 1.014 879 V CA -1.662 60.728 62.300 0.149 0.000 0.831 879 V CB 1.280 33.150 31.823 0.079 0.000 1.000 879 V HN 0.637 nan 8.190 nan 0.000 0.433 880 P HA 0.152 nan 4.420 nan 0.000 0.264 880 P C 0.456 177.646 177.300 -0.182 0.000 1.229 880 P CA 0.273 63.273 63.100 -0.167 0.000 0.780 880 P CB 0.838 32.482 31.700 -0.092 0.000 0.808 881 L N 2.067 123.140 121.223 -0.249 0.000 2.567 881 L HA 0.162 4.503 4.340 0.003 0.000 0.225 881 L C 0.859 177.632 176.870 -0.162 0.000 1.119 881 L CA 0.818 55.568 54.840 -0.149 0.000 0.871 881 L CB -0.185 41.811 42.059 -0.105 0.000 1.036 881 L HN 0.297 nan 8.230 nan 0.000 0.459 882 K N -0.228 120.027 120.400 -0.241 0.000 2.513 882 K HA 0.285 4.607 4.320 0.003 0.000 0.251 882 K C -0.203 176.279 176.600 -0.196 0.000 0.939 882 K CA -0.397 55.774 56.287 -0.193 0.000 0.793 882 K CB 2.193 34.576 32.500 -0.194 0.000 1.241 882 K HN -0.111 nan 8.250 nan 0.000 0.431 883 T N -0.510 113.969 114.554 -0.125 0.000 2.828 883 T HA 0.749 5.100 4.350 0.003 0.000 0.290 883 T C 0.689 175.333 174.700 -0.094 0.000 1.019 883 T CA 0.282 62.321 62.100 -0.101 0.000 1.031 883 T CB 1.096 69.925 68.868 -0.065 0.000 1.001 883 T HN 0.863 nan 8.240 nan 0.000 0.531 884 G N 0.154 108.909 108.800 -0.075 0.000 2.422 884 G HA2 0.114 4.076 3.960 0.003 0.000 0.607 884 G HA3 0.114 4.076 3.960 0.003 0.000 0.607 884 G C -1.058 173.807 174.900 -0.058 0.000 1.270 884 G CA -0.570 44.494 45.100 -0.059 0.000 0.992 884 G HN 1.090 nan 8.290 nan 0.000 0.499 885 L N 1.266 122.464 121.223 -0.041 0.000 2.456 885 L HA 0.481 4.822 4.340 0.003 0.000 0.277 885 L C 0.494 177.361 176.870 -0.005 0.000 1.124 885 L CA 0.276 55.101 54.840 -0.026 0.000 0.880 885 L CB 0.509 42.558 42.059 -0.016 0.000 1.192 885 L HN 0.571 nan 8.230 nan 0.000 0.463 886 Q N 3.793 123.610 119.800 0.029 0.000 2.416 886 Q HA 0.475 4.816 4.340 0.003 0.000 0.279 886 Q C -1.047 175.077 176.000 0.207 0.000 1.101 886 Q CA -0.654 55.209 55.803 0.099 0.000 0.830 886 Q CB 2.274 31.013 28.738 0.001 0.000 1.402 886 Q HN 0.536 nan 8.270 nan 0.000 0.445 887 E N 0.398 120.758 120.200 0.267 0.000 2.210 887 E HA 0.513 4.865 4.350 0.003 0.000 0.266 887 E C -1.381 175.250 176.600 0.052 0.000 0.883 887 E CA -0.562 55.923 56.400 0.143 0.000 0.761 887 E CB 1.929 31.683 29.700 0.089 0.000 1.156 887 E HN 0.213 nan 8.360 nan 0.000 0.412 888 V N 3.562 123.428 119.914 -0.080 0.000 2.459 888 V HA 0.390 4.512 4.120 0.003 0.000 0.295 888 V C -0.430 175.597 176.094 -0.113 0.000 1.029 888 V CA -0.581 61.582 62.300 -0.228 0.000 0.874 888 V CB 1.678 33.316 31.823 -0.308 0.000 0.985 888 V HN 0.699 nan 8.190 nan 0.000 0.438 889 E N 3.186 123.310 120.200 -0.127 0.000 2.256 889 E HA 0.714 5.066 4.350 0.003 0.000 0.268 889 E C -1.966 174.574 176.600 -0.100 0.000 0.877 889 E CA -0.441 55.918 56.400 -0.067 0.000 0.757 889 E CB 2.328 32.011 29.700 -0.030 0.000 1.183 889 E HN 0.459 nan 8.360 nan 0.000 0.418 890 V N 4.423 124.307 119.914 -0.050 0.000 2.638 890 V HA 0.452 4.574 4.120 0.003 0.000 0.306 890 V C -0.668 175.435 176.094 0.015 0.000 1.052 890 V CA -0.834 61.438 62.300 -0.047 0.000 0.885 890 V CB 1.943 33.769 31.823 0.005 0.000 0.999 890 V HN 0.616 nan 8.190 nan 0.000 0.424 891 K N 2.926 123.336 120.400 0.018 0.000 2.316 891 K HA 0.912 5.234 4.320 0.003 0.000 0.251 891 K C -0.640 176.010 176.600 0.084 0.000 0.934 891 K CA -0.566 55.754 56.287 0.055 0.000 0.802 891 K CB 2.744 35.268 32.500 0.039 0.000 1.171 891 K HN 0.797 nan 8.250 nan 0.000 0.426 892 A N 1.145 124.053 122.820 0.146 0.000 2.469 892 A HA 0.941 5.263 4.320 0.003 0.000 0.299 892 A C -1.560 176.154 177.584 0.216 0.000 1.098 892 A CA -0.673 51.492 52.037 0.214 0.000 0.737 892 A CB 1.905 21.125 19.000 0.368 0.000 1.312 892 A HN 0.742 nan 8.150 nan 0.000 0.414 893 A N -0.291 122.578 122.820 0.082 0.000 2.589 893 A HA 0.664 4.986 4.320 0.003 0.000 0.296 893 A C -0.817 176.636 177.584 -0.219 0.000 1.062 893 A CA 0.141 52.138 52.037 -0.068 0.000 0.686 893 A CB 0.886 19.823 19.000 -0.105 0.000 1.282 893 A HN 2.332 nan 8.150 nan 0.000 0.404 894 V N 0.650 120.396 119.914 -0.280 0.000 2.427 894 V HA 0.711 4.833 4.120 0.003 0.000 0.286 894 V C -0.726 175.249 176.094 -0.199 0.000 1.034 894 V CA -0.685 61.486 62.300 -0.215 0.000 0.893 894 V CB 0.560 32.252 31.823 -0.219 0.000 0.982 894 V HN 0.744 nan 8.190 nan 0.000 0.452 895 Y N 6.756 126.933 120.300 -0.204 0.000 2.721 895 Y HA 0.227 4.779 4.550 0.003 0.000 0.329 895 Y C 1.498 177.176 175.900 -0.369 0.000 1.211 895 Y CA 1.775 59.675 58.100 -0.333 0.000 1.512 895 Y CB -0.179 38.117 38.460 -0.274 0.000 1.249 895 Y HN 0.971 nan 8.280 nan 0.000 0.549 896 H N -0.043 118.885 119.070 -0.238 0.000 3.636 896 H HA -0.203 4.354 4.556 0.003 0.000 0.179 896 H C -0.522 174.480 175.328 -0.544 0.000 0.968 896 H CA 1.131 56.944 56.048 -0.391 0.000 1.220 896 H CB -1.255 28.261 29.762 -0.410 0.000 1.023 896 H HN 0.672 nan 8.280 nan 0.000 0.366 897 H N -0.782 118.224 119.070 -0.106 0.000 2.747 897 H HA 0.264 4.822 4.556 0.003 0.000 0.371 897 H C 0.005 175.199 175.328 -0.224 0.000 1.161 897 H CA -0.964 55.024 56.048 -0.101 0.000 1.167 897 H CB 0.481 30.233 29.762 -0.016 0.000 1.732 897 H HN -0.081 nan 8.280 nan 0.000 0.544 898 F N 2.307 122.338 119.950 0.135 0.000 2.666 898 F HA 0.133 4.662 4.527 0.003 0.000 0.362 898 F C 0.063 175.901 175.800 0.063 0.000 1.190 898 F CA 0.062 58.103 58.000 0.068 0.000 1.328 898 F CB -0.248 38.788 39.000 0.059 0.000 1.682 898 F HN 0.155 nan 8.300 nan 0.000 0.623 899 I N 0.881 121.526 120.570 0.125 0.000 2.498 899 I HA 0.474 4.645 4.170 0.003 0.000 0.290 899 I C -0.045 176.103 176.117 0.051 0.000 1.032 899 I CA -0.755 60.597 61.300 0.086 0.000 1.073 899 I CB 1.411 39.394 38.000 -0.028 0.000 1.251 899 I HN 0.223 nan 8.210 nan 0.000 0.426 900 S N 3.966 119.796 115.700 0.217 0.000 2.611 900 S HA 0.826 5.298 4.470 0.003 0.000 0.268 900 S C -1.712 173.139 174.600 0.419 0.000 1.156 900 S CA -0.697 57.681 58.200 0.296 0.000 0.817 900 S CB 3.182 66.478 63.200 0.160 0.000 1.122 900 S HN 0.565 nan 8.310 nan 0.000 0.466 901 D N -1.584 119.034 120.400 0.364 0.000 2.663 901 D HA 0.670 5.312 4.640 0.003 0.000 0.233 901 D C -0.711 175.683 176.300 0.156 0.000 1.240 901 D CA 0.205 54.334 54.000 0.215 0.000 0.774 901 D CB 1.800 42.661 40.800 0.102 0.000 1.443 901 D HN 1.040 nan 8.370 nan 0.000 0.441 902 G N 0.048 108.920 108.800 0.121 0.000 2.667 902 G HA2 0.606 4.568 3.960 0.003 0.000 0.298 902 G HA3 0.606 4.568 3.960 0.003 0.000 0.298 902 G C -1.610 173.364 174.900 0.124 0.000 1.377 902 G CA -0.550 44.610 45.100 0.100 0.000 0.964 902 G HN 0.428 nan 8.290 nan 0.000 0.493 903 V N 1.086 121.074 119.914 0.123 0.000 2.709 903 V HA 0.678 4.800 4.120 0.003 0.000 0.308 903 V C -0.473 175.708 176.094 0.146 0.000 1.062 903 V CA -1.013 61.402 62.300 0.192 0.000 0.901 903 V CB 1.985 33.901 31.823 0.155 0.000 1.003 903 V HN 0.971 nan 8.190 nan 0.000 0.425 904 R N 3.409 124.037 120.500 0.213 0.000 2.451 904 R HA 0.792 5.134 4.340 0.003 0.000 0.307 904 R C -0.955 175.482 176.300 0.230 0.000 0.965 904 R CA -0.961 55.227 56.100 0.147 0.000 0.865 904 R CB 2.026 32.376 30.300 0.084 0.000 1.174 904 R HN 0.726 nan 8.270 nan 0.000 0.455 905 K N 1.261 121.735 120.400 0.124 0.000 2.261 905 K HA 0.611 4.932 4.320 0.003 0.000 0.242 905 K C -0.756 175.882 176.600 0.064 0.000 1.083 905 K CA -1.141 55.216 56.287 0.116 0.000 0.880 905 K CB 1.834 34.346 32.500 0.021 0.000 1.353 905 K HN 0.363 nan 8.250 nan 0.000 0.486 906 S N 0.256 115.991 115.700 0.059 0.000 2.566 906 S HA 0.663 5.135 4.470 0.003 0.000 0.298 906 S C -1.282 173.326 174.600 0.014 0.000 1.083 906 S CA -0.891 57.337 58.200 0.047 0.000 0.978 906 S CB 0.825 64.052 63.200 0.045 0.000 1.073 906 S HN 0.467 nan 8.310 nan 0.000 0.491 907 L N 0.032 121.266 121.223 0.019 0.000 2.393 907 L HA 0.682 5.023 4.340 0.003 0.000 0.260 907 L C -0.871 175.960 176.870 -0.066 0.000 1.002 907 L CA -1.053 53.761 54.840 -0.043 0.000 0.818 907 L CB 0.504 42.565 42.059 0.004 0.000 1.369 907 L HN 0.383 nan 8.230 nan 0.000 0.412 908 K N 0.979 121.268 120.400 -0.186 0.000 2.258 908 K HA 0.636 4.958 4.320 0.003 0.000 0.284 908 K C -1.000 175.541 176.600 -0.099 0.000 1.051 908 K CA -0.659 55.530 56.287 -0.163 0.000 0.923 908 K CB 1.678 34.017 32.500 -0.269 0.000 1.046 908 K HN 0.447 nan 8.250 nan 0.000 0.474 909 V N 4.293 124.166 119.914 -0.070 0.000 2.350 909 V HA 0.189 4.311 4.120 0.003 0.000 0.276 909 V C 0.085 176.147 176.094 -0.053 0.000 1.028 909 V CA -0.885 61.378 62.300 -0.061 0.000 0.860 909 V CB 1.010 32.769 31.823 -0.106 0.000 0.990 909 V HN 0.563 nan 8.190 nan 0.000 0.453 910 V N 4.058 123.953 119.914 -0.031 0.000 2.732 910 V HA 0.733 4.855 4.120 0.003 0.000 0.310 910 V C -2.329 173.756 176.094 -0.016 0.000 1.053 910 V CA -2.591 59.699 62.300 -0.017 0.000 0.957 910 V CB 1.619 33.445 31.823 0.005 0.000 1.018 910 V HN 0.659 nan 8.190 nan 0.000 0.452 911 P HA 0.182 nan 4.420 nan 0.000 0.272 911 P C 0.269 177.567 177.300 -0.004 0.000 1.223 911 P CA -0.052 63.041 63.100 -0.012 0.000 0.784 911 P CB 0.933 32.627 31.700 -0.011 0.000 0.923 912 E N 1.451 121.648 120.200 -0.005 0.000 2.004 912 E HA 0.122 4.474 4.350 0.003 0.000 0.192 912 E C 1.223 177.825 176.600 0.003 0.000 0.987 912 E CA 0.685 57.085 56.400 0.000 0.000 0.822 912 E CB -0.728 28.971 29.700 -0.001 0.000 0.779 912 E HN 0.628 nan 8.360 nan 0.000 0.458 913 G N 1.754 110.555 108.800 0.001 0.000 1.844 913 G HA2 -0.098 3.864 3.960 0.003 0.000 0.177 913 G HA3 -0.098 3.864 3.960 0.003 0.000 0.177 913 G C -0.114 174.787 174.900 0.001 0.000 1.010 913 G CA -0.230 44.871 45.100 0.002 0.000 1.257 913 G HN 0.474 nan 8.290 nan 0.000 0.428 914 I N 0.000 120.571 120.570 0.002 0.000 2.984 914 I HA 0.000 4.172 4.170 0.003 0.000 0.288 914 I CA 0.000 61.301 61.300 0.002 0.000 1.566 914 I CB 0.000 38.002 38.000 0.003 0.000 1.214 914 I HN 0.000 nan 8.210 nan 0.000 0.494