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 1u5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLRAAGPGW LFCPADAPEA FAAAAAAADV VILDLEDGVA EAQKPAARNA DATA SEQUENCE LRDTPLDPER TVVRINAGGT ADQARDLEAL AGTAYTTVML PKAESAAQVI DATA SEQUENCE ELAPRDVIAL VETARGAVCA AEIAAADPTV GMMWGAEDLI ATLGGSSSRR DATA SEQUENCE ADGAYRDVAR HVRSTILLAA SAFGRLALDA VHLDILDVEG LQEEARDAAA DATA SEQUENCE VGFDVTVCIH PSQIPVVRKA YAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 N N 2.068 120.783 118.700 0.025 0.000 3.034 2 N HA 0.313 5.055 4.740 0.003 0.000 0.265 2 N C 0.386 175.929 175.510 0.056 0.000 1.166 2 N CA 0.051 53.122 53.050 0.035 0.000 1.081 2 N CB 0.226 38.727 38.487 0.024 0.000 1.378 2 N HN 0.657 nan 8.380 nan 0.000 0.520 3 L N 0.869 122.145 121.223 0.089 0.000 2.012 3 L HA -0.126 4.216 4.340 0.003 0.000 0.210 3 L C 2.517 179.487 176.870 0.168 0.000 1.073 3 L CA 0.890 55.829 54.840 0.164 0.000 0.748 3 L CB -0.220 41.964 42.059 0.208 0.000 0.891 3 L HN 0.347 nan 8.230 nan 0.000 0.431 4 R N 0.328 120.894 120.500 0.110 0.000 2.096 4 R HA -0.093 4.249 4.340 0.003 0.000 0.235 4 R C 2.216 178.561 176.300 0.075 0.000 1.127 4 R CA 1.507 57.659 56.100 0.087 0.000 0.968 4 R CB -0.581 29.755 30.300 0.061 0.000 0.861 4 R HN 0.369 nan 8.270 nan 0.000 0.440 5 A N 0.666 123.523 122.820 0.061 0.000 2.019 5 A HA 0.096 4.418 4.320 0.003 0.000 0.219 5 A C 1.189 178.799 177.584 0.044 0.000 1.164 5 A CA 1.079 53.142 52.037 0.044 0.000 0.644 5 A CB -0.369 18.649 19.000 0.030 0.000 0.805 5 A HN 0.347 nan 8.150 nan 0.000 0.449 6 A N -0.310 122.544 122.820 0.057 0.000 2.351 6 A HA 0.531 4.853 4.320 0.003 0.000 0.257 6 A C 1.003 178.645 177.584 0.097 0.000 1.087 6 A CA 0.046 52.112 52.037 0.048 0.000 0.798 6 A CB -0.252 18.753 19.000 0.008 0.000 1.033 6 A HN 0.782 nan 8.150 nan 0.000 0.488 7 G N 0.215 109.057 108.800 0.069 0.000 2.611 7 G HA2 0.429 4.391 3.960 0.003 0.000 0.273 7 G HA3 0.429 4.391 3.960 0.003 0.000 0.273 7 G C -1.423 173.543 174.900 0.109 0.000 1.305 7 G CA -0.362 44.776 45.100 0.063 0.000 1.010 7 G HN 0.525 nan 8.290 nan 0.000 0.509 8 P HA 0.104 nan 4.420 nan 0.000 0.240 8 P C 0.792 178.010 177.300 -0.137 0.000 1.190 8 P CA 0.527 63.453 63.100 -0.289 0.000 0.781 8 P CB 0.443 31.657 31.700 -0.811 0.000 0.931 9 G N 0.536 109.370 108.800 0.057 0.000 2.546 9 G HA2 0.319 4.281 3.960 0.003 0.000 0.320 9 G HA3 0.319 4.281 3.960 0.003 0.000 0.320 9 G C -1.190 173.869 174.900 0.264 0.000 0.984 9 G CA -0.264 44.899 45.100 0.104 0.000 1.183 9 G HN -0.031 nan 8.290 nan 0.000 0.443 10 W N 1.686 122.901 121.300 -0.142 0.000 2.496 10 W HA 0.658 5.320 4.660 0.003 0.000 0.327 10 W C -0.472 175.943 176.519 -0.173 0.000 1.086 10 W CA -1.200 56.042 57.345 -0.171 0.000 1.222 10 W CB 1.877 31.207 29.460 -0.217 0.000 1.304 10 W HN 0.290 nan 8.180 nan 0.000 0.547 11 L N 3.575 124.793 121.223 -0.008 0.000 2.441 11 L HA 0.544 4.886 4.340 0.003 0.000 0.270 11 L C -1.236 175.598 176.870 -0.060 0.000 0.973 11 L CA -1.023 53.809 54.840 -0.013 0.000 0.842 11 L CB 0.443 42.498 42.059 -0.006 0.000 1.239 11 L HN 0.177 nan 8.230 nan 0.000 0.406 12 F N 4.195 124.155 119.950 0.016 0.000 2.529 12 F HA 0.319 4.848 4.527 0.003 0.000 0.365 12 F C 0.699 176.480 175.800 -0.032 0.000 1.102 12 F CA 0.524 58.516 58.000 -0.014 0.000 1.271 12 F CB 0.732 39.732 39.000 -0.000 0.000 1.120 12 F HN 0.572 nan 8.300 nan 0.000 0.579 13 C N 7.111 126.504 119.300 0.156 0.000 2.432 13 C HA 0.512 4.974 4.460 0.003 0.000 0.334 13 C C -2.584 172.461 174.990 0.092 0.000 1.155 13 C CA -2.333 56.737 59.018 0.087 0.000 1.335 13 C CB 0.601 28.344 27.740 0.006 0.000 1.964 13 C HN 0.523 nan 8.230 nan 0.000 0.444 14 P HA 0.133 nan 4.420 nan 0.000 0.264 14 P C 0.229 177.656 177.300 0.211 0.000 1.193 14 P CA 0.502 63.669 63.100 0.110 0.000 0.763 14 P CB 0.700 32.447 31.700 0.078 0.000 0.810 15 A N 3.547 126.472 122.820 0.176 0.000 2.167 15 A HA -0.105 4.217 4.320 0.003 0.000 0.214 15 A C 1.332 179.119 177.584 0.338 0.000 1.151 15 A CA 1.016 53.242 52.037 0.315 0.000 0.735 15 A CB -0.785 18.305 19.000 0.151 0.000 0.802 15 A HN 0.592 nan 8.150 nan 0.000 0.467 16 D N -0.438 120.069 120.400 0.178 0.000 2.325 16 D HA 0.287 4.929 4.640 0.003 0.000 0.234 16 D C 0.342 176.661 176.300 0.031 0.000 1.122 16 D CA 0.712 54.763 54.000 0.085 0.000 0.850 16 D CB -0.135 40.695 40.800 0.051 0.000 0.921 16 D HN 0.234 nan 8.370 nan 0.000 0.513 17 A N 1.478 124.326 122.820 0.047 0.000 3.317 17 A HA 0.397 4.719 4.320 0.003 0.000 0.307 17 A C -1.861 175.506 177.584 -0.362 0.000 1.003 17 A CA -0.926 51.074 52.037 -0.061 0.000 0.882 17 A CB 1.043 20.068 19.000 0.041 0.000 1.136 17 A HN -0.050 nan 8.150 nan 0.000 0.488 18 P HA -0.198 nan 4.420 nan 0.000 0.222 18 P C 1.204 178.078 177.300 -0.709 0.000 1.147 18 P CA 1.259 63.465 63.100 -1.490 0.000 0.790 18 P CB 0.201 31.385 31.700 -0.860 0.000 0.780 19 E N 0.557 120.548 120.200 -0.349 0.000 2.409 19 E HA -0.104 4.248 4.350 0.003 0.000 0.198 19 E C 1.408 177.956 176.600 -0.086 0.000 1.024 19 E CA 1.302 57.602 56.400 -0.167 0.000 0.861 19 E CB -0.705 28.930 29.700 -0.108 0.000 0.788 19 E HN 0.214 nan 8.360 nan 0.000 0.521 20 A N -0.036 122.750 122.820 -0.058 0.000 2.303 20 A HA 0.226 4.548 4.320 0.003 0.000 0.217 20 A C 1.425 179.129 177.584 0.200 0.000 1.205 20 A CA -0.384 51.690 52.037 0.062 0.000 0.875 20 A CB -0.270 18.778 19.000 0.079 0.000 0.910 20 A HN 0.089 nan 8.150 nan 0.000 0.501 21 F N 0.661 120.605 119.950 -0.010 0.000 2.102 21 F HA -0.107 4.421 4.527 0.002 0.000 0.298 21 F C 2.740 178.531 175.800 -0.015 0.000 1.105 21 F CA 0.619 58.613 58.000 -0.011 0.000 1.239 21 F CB -1.288 37.714 39.000 0.003 0.000 0.991 21 F HN 0.304 nan 8.300 nan 0.000 0.474 22 A N -0.074 122.856 122.820 0.183 0.000 1.930 22 A HA 0.014 4.336 4.320 0.003 0.000 0.217 22 A C 2.467 180.083 177.584 0.054 0.000 1.175 22 A CA 1.723 53.816 52.037 0.092 0.000 0.627 22 A CB -1.113 17.921 19.000 0.057 0.000 0.815 22 A HN 0.280 nan 8.150 nan 0.000 0.443 23 A N -0.061 122.789 122.820 0.050 0.000 1.898 23 A HA 0.209 4.530 4.320 0.003 0.000 0.216 23 A C 2.517 180.108 177.584 0.013 0.000 1.181 23 A CA 1.933 53.984 52.037 0.023 0.000 0.620 23 A CB -1.063 17.945 19.000 0.013 0.000 0.819 23 A HN 1.020 nan 8.150 nan 0.000 0.442 24 A N 0.112 122.948 122.820 0.025 0.000 1.865 24 A HA 0.062 4.383 4.320 0.003 0.000 0.217 24 A C 2.531 180.098 177.584 -0.028 0.000 1.191 24 A CA 2.462 54.497 52.037 -0.003 0.000 0.623 24 A CB -1.180 17.823 19.000 0.004 0.000 0.826 24 A HN 1.158 nan 8.150 nan 0.000 0.444 25 A N -0.480 122.327 122.820 -0.022 0.000 1.940 25 A HA 0.140 4.462 4.320 0.003 0.000 0.219 25 A C 2.426 179.989 177.584 -0.035 0.000 1.176 25 A CA 2.165 54.175 52.037 -0.045 0.000 0.631 25 A CB -0.850 18.135 19.000 -0.025 0.000 0.814 25 A HN 1.126 nan 8.150 nan 0.000 0.446 26 A N -0.749 122.062 122.820 -0.015 0.000 2.016 26 A HA 0.368 4.690 4.320 0.003 0.000 0.217 26 A C 2.326 179.902 177.584 -0.013 0.000 1.162 26 A CA 1.512 53.542 52.037 -0.011 0.000 0.662 26 A CB -0.589 18.410 19.000 -0.002 0.000 0.812 26 A HN 0.925 nan 8.150 nan 0.000 0.450 27 A N -0.680 122.131 122.820 -0.015 0.000 1.975 27 A HA 0.590 4.912 4.320 0.003 0.000 0.215 27 A C 1.346 178.922 177.584 -0.013 0.000 1.170 27 A CA 1.080 53.111 52.037 -0.010 0.000 0.656 27 A CB -0.424 18.570 19.000 -0.010 0.000 0.821 27 A HN 0.935 nan 8.150 nan 0.000 0.449 28 A N -0.652 122.147 122.820 -0.034 0.000 2.330 28 A HA 0.540 4.862 4.320 0.003 0.000 0.329 28 A C 0.174 177.711 177.584 -0.078 0.000 1.135 28 A CA -0.247 51.761 52.037 -0.048 0.000 0.817 28 A CB 0.711 19.666 19.000 -0.074 0.000 1.269 28 A HN 0.158 nan 8.150 nan 0.000 0.469 29 D N -0.367 119.986 120.400 -0.078 0.000 2.103 29 D HA 0.024 4.666 4.640 0.003 0.000 0.199 29 D C 0.168 176.300 176.300 -0.281 0.000 0.978 29 D CA 1.741 55.671 54.000 -0.117 0.000 0.829 29 D CB 0.109 40.889 40.800 -0.034 0.000 0.981 29 D HN 0.207 nan 8.370 nan 0.000 0.464 30 V N 1.184 120.805 119.914 -0.489 0.000 2.760 30 V HA 0.253 4.375 4.120 0.003 0.000 0.309 30 V C -0.171 175.583 176.094 -0.567 0.000 1.077 30 V CA -0.832 61.009 62.300 -0.765 0.000 0.910 30 V CB 2.917 33.667 31.823 -1.788 0.000 1.008 30 V HN -0.236 nan 8.190 nan 0.000 0.424 31 V N 5.432 125.079 119.914 -0.444 0.000 2.472 31 V HA 0.488 4.610 4.120 0.003 0.000 0.290 31 V C -0.121 175.743 176.094 -0.383 0.000 1.037 31 V CA -0.406 61.693 62.300 -0.335 0.000 0.908 31 V CB 1.754 33.416 31.823 -0.268 0.000 0.985 31 V HN 0.683 nan 8.190 nan 0.000 0.454 32 I N 5.806 126.184 120.570 -0.320 0.000 2.307 32 I HA 0.304 4.476 4.170 0.003 0.000 0.287 32 I C -0.186 175.825 176.117 -0.177 0.000 1.054 32 I CA -0.224 60.905 61.300 -0.285 0.000 1.218 32 I CB 0.688 38.430 38.000 -0.430 0.000 1.398 32 I HN 0.362 nan 8.210 nan 0.000 0.475 33 L N 5.532 126.584 121.223 -0.285 0.000 2.418 33 L HA 0.148 4.489 4.340 0.003 0.000 0.274 33 L C 0.062 176.870 176.870 -0.103 0.000 1.135 33 L CA 0.157 54.825 54.840 -0.286 0.000 0.870 33 L CB 0.119 41.875 42.059 -0.505 0.000 1.154 33 L HN 0.538 nan 8.230 nan 0.000 0.462 34 D N 3.468 123.872 120.400 0.007 0.000 2.280 34 D HA 0.302 4.944 4.640 0.003 0.000 0.236 34 D C 0.192 176.513 176.300 0.034 0.000 1.082 34 D CA -0.419 53.624 54.000 0.073 0.000 0.834 34 D CB 1.696 42.567 40.800 0.119 0.000 1.100 34 D HN 0.199 nan 8.370 nan 0.000 0.486 35 L N 3.174 124.413 121.223 0.027 0.000 2.616 35 L HA 0.213 4.555 4.340 0.003 0.000 0.229 35 L C 1.286 178.165 176.870 0.015 0.000 1.110 35 L CA 0.225 55.080 54.840 0.025 0.000 0.884 35 L CB -0.636 41.438 42.059 0.025 0.000 1.115 35 L HN 0.550 nan 8.230 nan 0.000 0.481 36 E N -1.219 118.984 120.200 0.006 0.000 3.310 36 E HA 0.061 4.412 4.350 0.003 0.000 0.423 36 E C 0.693 177.270 176.600 -0.037 0.000 0.353 36 E CA -0.125 56.268 56.400 -0.011 0.000 2.521 36 E CB -0.375 29.321 29.700 -0.007 0.000 2.229 36 E HN -0.057 nan 8.360 nan 0.000 0.443 37 D N -0.170 120.187 120.400 -0.070 0.000 2.263 37 D HA -0.048 4.594 4.640 0.003 0.000 0.208 37 D C 1.808 178.053 176.300 -0.092 0.000 0.971 37 D CA 1.350 55.301 54.000 -0.083 0.000 0.867 37 D CB -0.637 40.101 40.800 -0.104 0.000 0.929 37 D HN 0.557 nan 8.370 nan 0.000 0.492 38 G N -0.073 108.659 108.800 -0.113 0.000 2.535 38 G HA2 -0.050 3.912 3.960 0.003 0.000 0.218 38 G HA3 -0.050 3.912 3.960 0.003 0.000 0.218 38 G C 0.548 175.431 174.900 -0.029 0.000 1.122 38 G CA 0.321 45.371 45.100 -0.083 0.000 0.769 38 G HN 0.191 nan 8.290 nan 0.000 0.549 39 V N 0.485 120.388 119.914 -0.018 0.000 2.483 39 V HA 0.679 4.801 4.120 0.003 0.000 0.297 39 V C 0.434 176.526 176.094 -0.004 0.000 1.027 39 V CA -1.280 61.021 62.300 0.002 0.000 0.855 39 V CB 1.195 33.030 31.823 0.020 0.000 0.995 39 V HN 0.365 nan 8.190 nan 0.000 0.424 40 A N 2.778 125.596 122.820 -0.002 0.000 2.466 40 A HA 0.272 4.594 4.320 0.003 0.000 0.238 40 A C 1.450 179.034 177.584 0.001 0.000 1.074 40 A CA 0.631 52.666 52.037 -0.003 0.000 0.774 40 A CB 0.119 19.118 19.000 -0.003 0.000 1.015 40 A HN 1.153 nan 8.150 nan 0.000 0.498 41 E N 2.065 122.265 120.200 -0.001 0.000 2.086 41 E HA -0.226 4.126 4.350 0.003 0.000 0.200 41 E C 1.723 178.325 176.600 0.005 0.000 1.012 41 E CA 2.625 59.026 56.400 0.002 0.000 0.812 41 E CB -0.339 29.362 29.700 0.000 0.000 0.743 41 E HN 0.745 nan 8.360 nan 0.000 0.453 42 A N -0.127 122.695 122.820 0.004 0.000 2.015 42 A HA -0.096 4.226 4.320 0.003 0.000 0.219 42 A C 2.010 179.598 177.584 0.007 0.000 1.163 42 A CA 1.297 53.336 52.037 0.004 0.000 0.646 42 A CB -0.200 18.801 19.000 0.002 0.000 0.806 42 A HN 0.290 nan 8.150 nan 0.000 0.448 43 Q N -0.542 119.263 119.800 0.008 0.000 2.319 43 Q HA 0.105 4.447 4.340 0.003 0.000 0.202 43 Q C 1.215 177.227 176.000 0.020 0.000 0.896 43 Q CA 0.156 55.967 55.803 0.012 0.000 0.942 43 Q CB 0.256 29.001 28.738 0.012 0.000 1.083 43 Q HN 0.689 nan 8.270 nan 0.000 0.510 44 K N 0.733 121.144 120.400 0.018 0.000 2.026 44 K HA -0.131 4.191 4.320 0.003 0.000 0.208 44 K C -0.810 175.807 176.600 0.028 0.000 1.048 44 K CA 1.273 57.575 56.287 0.024 0.000 0.929 44 K CB -0.729 31.782 32.500 0.019 0.000 0.713 44 K HN 0.124 nan 8.250 nan 0.000 0.439 45 P HA -0.196 nan 4.420 nan 0.000 0.216 45 P C 1.050 178.366 177.300 0.027 0.000 1.153 45 P CA 1.728 64.842 63.100 0.023 0.000 0.858 45 P CB -0.036 31.674 31.700 0.016 0.000 0.789 46 A N -0.002 122.832 122.820 0.024 0.000 1.930 46 A HA -0.019 4.302 4.320 0.003 0.000 0.217 46 A C 2.395 180.004 177.584 0.041 0.000 1.175 46 A CA 1.925 53.977 52.037 0.023 0.000 0.627 46 A CB -1.457 17.551 19.000 0.013 0.000 0.815 46 A HN 0.209 nan 8.150 nan 0.000 0.443 47 A N 0.080 122.932 122.820 0.054 0.000 1.902 47 A HA -0.165 4.156 4.320 0.003 0.000 0.217 47 A C 2.236 179.881 177.584 0.103 0.000 1.181 47 A CA 1.505 53.596 52.037 0.090 0.000 0.623 47 A CB -0.461 18.587 19.000 0.079 0.000 0.818 47 A HN 0.544 nan 8.150 nan 0.000 0.443 48 R N -0.343 120.202 120.500 0.074 0.000 2.120 48 R HA -0.086 4.256 4.340 0.003 0.000 0.234 48 R C 1.748 178.095 176.300 0.078 0.000 1.123 48 R CA 1.301 57.446 56.100 0.074 0.000 0.975 48 R CB -0.325 30.007 30.300 0.053 0.000 0.866 48 R HN 0.518 nan 8.270 nan 0.000 0.446 49 N N 0.939 119.676 118.700 0.063 0.000 2.142 49 N HA -0.102 4.639 4.740 0.003 0.000 0.186 49 N C 1.716 177.268 175.510 0.071 0.000 1.023 49 N CA 1.434 54.516 53.050 0.053 0.000 0.852 49 N CB -0.306 38.199 38.487 0.031 0.000 0.998 49 N HN 0.187 nan 8.380 nan 0.000 0.424 50 A N 1.242 124.113 122.820 0.084 0.000 1.933 50 A HA -0.098 4.224 4.320 0.003 0.000 0.218 50 A C 2.273 180.010 177.584 0.256 0.000 1.175 50 A CA 0.934 53.034 52.037 0.106 0.000 0.628 50 A CB -0.768 18.273 19.000 0.067 0.000 0.814 50 A HN 0.222 nan 8.150 nan 0.000 0.444 51 L N -0.256 121.125 121.223 0.262 0.000 2.042 51 L HA -0.198 4.143 4.340 0.003 0.000 0.210 51 L C 2.544 179.556 176.870 0.236 0.000 1.076 51 L CA 2.079 57.085 54.840 0.276 0.000 0.749 51 L CB -0.372 41.798 42.059 0.186 0.000 0.893 51 L HN 0.369 nan 8.230 nan 0.000 0.432 52 R N -0.385 120.204 120.500 0.148 0.000 2.062 52 R HA -0.105 4.236 4.340 0.003 0.000 0.229 52 R C 1.658 178.002 176.300 0.074 0.000 1.128 52 R CA 1.671 57.825 56.100 0.089 0.000 0.960 52 R CB -0.459 29.875 30.300 0.057 0.000 0.855 52 R HN 0.630 nan 8.270 nan 0.000 0.432 53 D N -1.550 118.895 120.400 0.075 0.000 2.354 53 D HA -0.020 4.622 4.640 0.003 0.000 0.209 53 D C -0.087 176.247 176.300 0.056 0.000 1.015 53 D CA 0.423 54.450 54.000 0.045 0.000 0.867 53 D CB 0.472 41.284 40.800 0.020 0.000 0.933 53 D HN -0.122 nan 8.370 nan 0.000 0.520 54 T N 2.682 117.306 114.554 0.117 0.000 3.250 54 T HA 0.300 4.652 4.350 0.003 0.000 0.391 54 T C -2.642 172.227 174.700 0.281 0.000 1.502 54 T CA -1.358 60.834 62.100 0.152 0.000 1.320 54 T CB 1.258 70.161 68.868 0.059 0.000 1.102 54 T HN 0.053 nan 8.240 nan 0.000 0.610 55 P HA 0.448 nan 4.420 nan 0.000 0.274 55 P C -0.768 176.633 177.300 0.168 0.000 1.231 55 P CA -0.666 62.519 63.100 0.142 0.000 0.790 55 P CB 1.022 32.723 31.700 0.002 0.000 0.951 56 L N 1.397 122.746 121.223 0.210 0.000 2.279 56 L HA 0.399 4.741 4.340 0.003 0.000 0.262 56 L C 0.242 177.187 176.870 0.125 0.000 1.019 56 L CA -0.746 54.181 54.840 0.144 0.000 0.823 56 L CB 0.770 42.882 42.059 0.088 0.000 1.358 56 L HN 0.342 nan 8.230 nan 0.000 0.432 57 D N 2.738 123.173 120.400 0.059 0.000 2.412 57 D HA 0.050 4.692 4.640 0.003 0.000 0.257 57 D C -1.723 174.617 176.300 0.067 0.000 1.217 57 D CA -1.165 52.851 54.000 0.028 0.000 0.897 57 D CB 1.213 42.009 40.800 -0.007 0.000 1.132 57 D HN 0.231 nan 8.370 nan 0.000 0.493 58 P HA -0.056 nan 4.420 nan 0.000 0.233 58 P C 0.590 177.919 177.300 0.047 0.000 1.167 58 P CA 0.563 63.741 63.100 0.129 0.000 0.770 58 P CB 0.430 32.144 31.700 0.023 0.000 0.837 59 E N -0.081 120.118 120.200 -0.002 0.000 2.427 59 E HA -0.018 4.334 4.350 0.003 0.000 0.196 59 E C 1.046 177.599 176.600 -0.079 0.000 1.028 59 E CA 0.594 56.977 56.400 -0.029 0.000 0.864 59 E CB 0.150 29.834 29.700 -0.027 0.000 0.813 59 E HN 0.234 nan 8.360 nan 0.000 0.514 60 R N 0.201 120.636 120.500 -0.107 0.000 2.592 60 R HA 0.210 4.552 4.340 0.003 0.000 0.439 60 R C -0.453 175.676 176.300 -0.285 0.000 0.995 60 R CA 0.079 56.055 56.100 -0.207 0.000 1.141 60 R CB 1.013 31.218 30.300 -0.157 0.000 1.495 60 R HN -0.101 nan 8.270 nan 0.000 0.579 61 T N 0.673 115.084 114.554 -0.238 0.000 2.928 61 T HA 0.439 4.791 4.350 0.003 0.000 0.296 61 T C -0.277 174.217 174.700 -0.344 0.000 1.000 61 T CA -0.640 61.270 62.100 -0.317 0.000 0.989 61 T CB 2.589 71.310 68.868 -0.245 0.000 1.005 61 T HN -0.001 nan 8.240 nan 0.000 0.442 62 V N 0.368 120.042 119.914 -0.400 0.000 2.919 62 V HA 0.956 5.077 4.120 0.003 0.000 0.316 62 V C -0.710 175.185 176.094 -0.332 0.000 1.077 62 V CA -0.957 61.167 62.300 -0.294 0.000 0.977 62 V CB 1.932 33.653 31.823 -0.171 0.000 1.039 62 V HN 0.622 nan 8.190 nan 0.000 0.441 63 V N 3.057 122.824 119.914 -0.245 0.000 2.409 63 V HA 0.526 4.648 4.120 0.003 0.000 0.291 63 V C 0.217 176.274 176.094 -0.063 0.000 1.020 63 V CA -0.579 61.599 62.300 -0.202 0.000 0.848 63 V CB 1.320 33.022 31.823 -0.202 0.000 0.990 63 V HN 1.005 nan 8.190 nan 0.000 0.430 64 R N 5.330 125.826 120.500 -0.006 0.000 2.242 64 R HA 0.497 4.839 4.340 0.003 0.000 0.334 64 R C 0.085 176.410 176.300 0.041 0.000 1.071 64 R CA -0.290 55.850 56.100 0.066 0.000 0.922 64 R CB 0.389 30.800 30.300 0.185 0.000 1.023 64 R HN 0.838 nan 8.270 nan 0.000 0.458 65 I N 0.515 121.106 120.570 0.035 0.000 3.640 65 I HA 0.361 4.533 4.170 0.003 0.000 0.288 65 I C -0.055 176.080 176.117 0.029 0.000 1.248 65 I CA -1.036 60.281 61.300 0.028 0.000 0.911 65 I CB 0.715 38.731 38.000 0.026 0.000 1.533 65 I HN 0.442 nan 8.210 nan 0.000 0.686 66 N N 0.490 119.204 118.700 0.023 0.000 2.447 66 N HA 0.460 5.202 4.740 0.003 0.000 0.271 66 N C -0.492 175.030 175.510 0.019 0.000 1.226 66 N CA -0.448 52.613 53.050 0.018 0.000 0.980 66 N CB 1.556 40.052 38.487 0.014 0.000 1.206 66 N HN 0.803 nan 8.380 nan 0.000 0.558 67 A N -0.192 122.637 122.820 0.016 0.000 2.366 67 A HA 0.462 4.784 4.320 0.003 0.000 0.249 67 A C 0.787 178.380 177.584 0.015 0.000 1.084 67 A CA -0.250 51.797 52.037 0.016 0.000 0.794 67 A CB -0.362 18.646 19.000 0.013 0.000 1.034 67 A HN 0.612 nan 8.150 nan 0.000 0.491 68 G N -0.833 107.976 108.800 0.015 0.000 2.287 68 G HA2 0.473 4.435 3.960 0.003 0.000 0.235 68 G HA3 0.473 4.435 3.960 0.003 0.000 0.235 68 G C 1.268 176.174 174.900 0.011 0.000 1.258 68 G CA 0.526 45.633 45.100 0.013 0.000 0.884 68 G HN 2.351 nan 8.290 nan 0.000 0.518 69 G N 1.146 109.952 108.800 0.010 0.000 2.205 69 G HA2 -0.191 3.771 3.960 0.003 0.000 0.261 69 G HA3 -0.191 3.771 3.960 0.003 0.000 0.261 69 G C 0.758 175.664 174.900 0.008 0.000 0.980 69 G CA 1.305 46.410 45.100 0.009 0.000 0.632 69 G HN 1.898 nan 8.290 nan 0.000 0.533 70 T N -1.885 112.674 114.554 0.009 0.000 2.910 70 T HA 0.731 5.083 4.350 0.003 0.000 0.293 70 T C 1.643 176.349 174.700 0.010 0.000 1.015 70 T CA 0.437 62.542 62.100 0.009 0.000 1.094 70 T CB 1.852 70.725 68.868 0.009 0.000 0.968 70 T HN 1.390 nan 8.240 nan 0.000 0.521 71 A N 1.778 124.604 122.820 0.009 0.000 1.978 71 A HA -0.100 4.222 4.320 0.003 0.000 0.220 71 A C 2.066 179.657 177.584 0.011 0.000 1.170 71 A CA 1.545 53.587 52.037 0.009 0.000 0.636 71 A CB -0.856 18.149 19.000 0.008 0.000 0.810 71 A HN 0.931 nan 8.150 nan 0.000 0.448 72 D N -0.894 119.513 120.400 0.011 0.000 2.144 72 D HA -0.177 4.465 4.640 0.003 0.000 0.199 72 D C 2.049 178.359 176.300 0.016 0.000 0.984 72 D CA 1.466 55.474 54.000 0.013 0.000 0.834 72 D CB -0.281 40.526 40.800 0.011 0.000 0.955 72 D HN 0.685 nan 8.370 nan 0.000 0.465 73 Q N 0.231 120.040 119.800 0.015 0.000 2.124 73 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 73 Q C 2.027 178.038 176.000 0.019 0.000 0.977 73 Q CA 1.395 57.208 55.803 0.018 0.000 0.850 73 Q CB 0.023 28.771 28.738 0.017 0.000 0.901 73 Q HN 0.181 nan 8.270 nan 0.000 0.429 74 A N 0.958 123.788 122.820 0.016 0.000 1.898 74 A HA -0.162 4.160 4.320 0.003 0.000 0.216 74 A C 2.011 179.605 177.584 0.018 0.000 1.181 74 A CA 1.062 53.109 52.037 0.016 0.000 0.620 74 A CB -0.356 18.652 19.000 0.013 0.000 0.819 74 A HN 0.243 nan 8.150 nan 0.000 0.442 75 R N 0.364 120.875 120.500 0.018 0.000 2.096 75 R HA -0.104 4.237 4.340 0.003 0.000 0.235 75 R C 1.411 177.727 176.300 0.026 0.000 1.127 75 R CA 1.479 57.591 56.100 0.021 0.000 0.968 75 R CB -0.947 29.365 30.300 0.019 0.000 0.861 75 R HN 0.523 nan 8.270 nan 0.000 0.440 76 D N 0.893 121.309 120.400 0.027 0.000 2.117 76 D HA -0.105 4.537 4.640 0.003 0.000 0.197 76 D C 2.110 178.432 176.300 0.036 0.000 0.987 76 D CA 0.888 54.908 54.000 0.032 0.000 0.829 76 D CB -0.178 40.639 40.800 0.029 0.000 0.961 76 D HN 0.175 nan 8.370 nan 0.000 0.460 77 L N 0.591 121.832 121.223 0.031 0.000 2.156 77 L HA -0.092 4.250 4.340 0.003 0.000 0.208 77 L C 2.282 179.171 176.870 0.032 0.000 1.095 77 L CA 0.881 55.741 54.840 0.032 0.000 0.770 77 L CB -0.326 41.749 42.059 0.026 0.000 0.914 77 L HN -0.014 nan 8.230 nan 0.000 0.439 78 E N 0.486 120.703 120.200 0.028 0.000 2.085 78 E HA -0.228 4.124 4.350 0.003 0.000 0.194 78 E C 2.306 178.925 176.600 0.031 0.000 0.994 78 E CA 1.314 57.730 56.400 0.025 0.000 0.801 78 E CB -0.166 29.547 29.700 0.021 0.000 0.743 78 E HN 0.494 nan 8.360 nan 0.000 0.453 79 A N 0.753 123.596 122.820 0.039 0.000 1.969 79 A HA -0.122 4.200 4.320 0.003 0.000 0.218 79 A C 2.093 179.714 177.584 0.061 0.000 1.169 79 A CA 0.767 52.833 52.037 0.048 0.000 0.635 79 A CB -0.368 18.665 19.000 0.056 0.000 0.810 79 A HN 0.179 nan 8.150 nan 0.000 0.445 80 L N -0.381 120.882 121.223 0.067 0.000 2.201 80 L HA -0.041 4.301 4.340 0.003 0.000 0.212 80 L C 2.701 179.604 176.870 0.056 0.000 1.105 80 L CA 1.484 56.377 54.840 0.088 0.000 0.775 80 L CB -0.533 41.578 42.059 0.087 0.000 0.913 80 L HN 0.377 nan 8.230 nan 0.000 0.440 81 A N -0.673 122.169 122.820 0.036 0.000 1.948 81 A HA -0.150 4.172 4.320 0.003 0.000 0.220 81 A C 2.095 179.682 177.584 0.006 0.000 1.177 81 A CA 1.609 53.658 52.037 0.019 0.000 0.636 81 A CB -1.244 17.766 19.000 0.016 0.000 0.815 81 A HN 0.472 nan 8.150 nan 0.000 0.449 82 G N -0.943 107.862 108.800 0.009 0.000 3.314 82 G HA2 0.354 4.316 3.960 0.003 0.000 0.238 82 G HA3 0.354 4.316 3.960 0.003 0.000 0.238 82 G C 0.609 175.491 174.900 -0.030 0.000 1.184 82 G CA 0.889 45.986 45.100 -0.005 0.000 0.806 82 G HN 0.744 nan 8.290 nan 0.000 0.536 83 T N -4.382 110.143 114.554 -0.047 0.000 2.883 83 T HA 0.642 4.994 4.350 0.003 0.000 0.284 83 T C 0.894 175.469 174.700 -0.207 0.000 1.041 83 T CA 0.051 62.054 62.100 -0.161 0.000 1.007 83 T CB 1.960 70.733 68.868 -0.158 0.000 1.220 83 T HN 0.158 nan 8.240 nan 0.000 0.552 84 A N -0.488 122.092 122.820 -0.399 0.000 2.345 84 A HA 0.399 4.721 4.320 0.003 0.000 0.225 84 A C -0.218 177.216 177.584 -0.251 0.000 1.243 84 A CA -0.406 51.456 52.037 -0.293 0.000 0.875 84 A CB -0.730 18.099 19.000 -0.284 0.000 0.929 84 A HN 0.703 nan 8.150 nan 0.000 0.502 85 Y N 0.395 120.682 120.300 -0.022 0.000 2.411 85 Y HA 0.267 4.819 4.550 0.002 0.000 0.333 85 Y C 1.888 177.775 175.900 -0.021 0.000 1.186 85 Y CA 0.549 58.630 58.100 -0.031 0.000 1.381 85 Y CB 0.719 39.156 38.460 -0.039 0.000 1.273 85 Y HN 0.251 nan 8.280 nan 0.000 0.546 86 T N -3.369 111.276 114.554 0.151 0.000 2.971 86 T HA 0.203 4.555 4.350 0.003 0.000 0.252 86 T C 0.324 175.063 174.700 0.065 0.000 1.022 86 T CA 0.054 62.201 62.100 0.078 0.000 0.980 86 T CB 0.065 68.963 68.868 0.050 0.000 1.044 86 T HN 0.467 nan 8.240 nan 0.000 0.501 87 T N 2.855 117.447 114.554 0.063 0.000 2.841 87 T HA 0.685 5.037 4.350 0.003 0.000 0.285 87 T C -0.562 174.148 174.700 0.017 0.000 0.991 87 T CA -0.633 61.490 62.100 0.038 0.000 0.966 87 T CB 1.969 70.856 68.868 0.031 0.000 0.962 87 T HN 0.418 nan 8.240 nan 0.000 0.438 88 V N 1.292 121.222 119.914 0.028 0.000 2.864 88 V HA 0.781 4.903 4.120 0.003 0.000 0.314 88 V C -0.449 175.668 176.094 0.039 0.000 1.073 88 V CA -1.326 60.986 62.300 0.019 0.000 0.956 88 V CB 2.056 33.894 31.823 0.026 0.000 1.023 88 V HN 0.952 nan 8.190 nan 0.000 0.435 89 M N 3.976 123.601 119.600 0.042 0.000 2.205 89 M HA 0.622 5.104 4.480 0.003 0.000 0.344 89 M C -1.583 174.755 176.300 0.063 0.000 1.085 89 M CA -0.922 54.418 55.300 0.067 0.000 1.001 89 M CB 1.475 34.129 32.600 0.090 0.000 1.626 89 M HN 0.833 nan 8.290 nan 0.000 0.442 90 L N 9.439 130.697 121.223 0.059 0.000 2.264 90 L HA 0.638 4.980 4.340 0.003 0.000 0.287 90 L C -2.390 174.512 176.870 0.054 0.000 1.039 90 L CA -1.730 53.139 54.840 0.049 0.000 0.829 90 L CB 0.850 42.932 42.059 0.038 0.000 1.211 90 L HN 0.449 nan 8.230 nan 0.000 0.427 91 P HA 0.132 nan 4.420 nan 0.000 0.274 91 P C -0.654 176.667 177.300 0.036 0.000 1.237 91 P CA -0.242 62.886 63.100 0.047 0.000 0.793 91 P CB 0.598 32.320 31.700 0.036 0.000 0.977 92 K N -1.357 119.064 120.400 0.035 0.000 3.035 92 K HA -0.168 4.154 4.320 0.003 0.000 0.262 92 K C 0.145 176.765 176.600 0.032 0.000 1.024 92 K CA 0.856 57.162 56.287 0.031 0.000 0.748 92 K CB -2.317 30.196 32.500 0.021 0.000 1.247 92 K HN 0.662 nan 8.250 nan 0.000 0.482 93 A N 0.892 123.735 122.820 0.039 0.000 2.491 93 A HA 0.172 4.494 4.320 0.003 0.000 0.261 93 A C 0.830 178.432 177.584 0.030 0.000 1.101 93 A CA 0.262 52.319 52.037 0.033 0.000 0.772 93 A CB 0.127 19.149 19.000 0.038 0.000 1.043 93 A HN 0.444 nan 8.150 nan 0.000 0.501 94 E N 0.656 120.868 120.200 0.020 0.000 2.606 94 E HA 0.124 4.475 4.350 0.003 0.000 0.224 94 E C -0.221 176.384 176.600 0.008 0.000 0.930 94 E CA 0.595 57.005 56.400 0.017 0.000 1.125 94 E CB 0.627 30.337 29.700 0.016 0.000 1.123 94 E HN 0.816 nan 8.360 nan 0.000 0.522 95 S N -1.364 114.338 115.700 0.002 0.000 2.565 95 S HA 0.580 5.052 4.470 0.003 0.000 0.269 95 S C 0.677 175.267 174.600 -0.015 0.000 1.153 95 S CA -0.351 57.844 58.200 -0.007 0.000 0.835 95 S CB 1.400 64.597 63.200 -0.005 0.000 1.122 95 S HN -0.022 nan 8.310 nan 0.000 0.462 96 A N 1.515 124.318 122.820 -0.028 0.000 1.908 96 A HA 0.169 4.490 4.320 0.003 0.000 0.218 96 A C 2.349 179.919 177.584 -0.023 0.000 1.181 96 A CA 2.331 54.345 52.037 -0.038 0.000 0.627 96 A CB -1.672 17.297 19.000 -0.053 0.000 0.818 96 A HN 1.705 nan 8.150 nan 0.000 0.445 97 A N -0.811 122.000 122.820 -0.016 0.000 1.917 97 A HA -0.269 4.053 4.320 0.003 0.000 0.219 97 A C 2.112 179.693 177.584 -0.004 0.000 1.182 97 A CA 1.796 53.827 52.037 -0.009 0.000 0.633 97 A CB -0.608 18.388 19.000 -0.006 0.000 0.819 97 A HN 0.680 nan 8.150 nan 0.000 0.448 98 Q N -0.708 119.091 119.800 -0.002 0.000 2.167 98 Q HA -0.090 4.252 4.340 0.003 0.000 0.202 98 Q C 2.113 178.116 176.000 0.005 0.000 0.970 98 Q CA 1.480 57.285 55.803 0.004 0.000 0.855 98 Q CB -0.233 28.510 28.738 0.007 0.000 0.911 98 Q HN 0.562 nan 8.270 nan 0.000 0.438 99 V N 0.664 120.578 119.914 -0.000 0.000 2.346 99 V HA -0.212 3.910 4.120 0.003 0.000 0.244 99 V C 2.086 178.180 176.094 -0.000 0.000 1.037 99 V CA 1.299 63.600 62.300 0.001 0.000 1.029 99 V CB -0.353 31.465 31.823 -0.008 0.000 0.663 99 V HN 0.318 nan 8.190 nan 0.000 0.454 100 I N 1.223 121.789 120.570 -0.006 0.000 2.335 100 I HA -0.286 3.886 4.170 0.003 0.000 0.251 100 I C 2.575 178.693 176.117 0.001 0.000 1.129 100 I CA 2.012 63.309 61.300 -0.005 0.000 1.402 100 I CB -0.422 37.572 38.000 -0.010 0.000 1.069 100 I HN 0.563 nan 8.210 nan 0.000 0.424 101 E N 1.245 121.447 120.200 0.003 0.000 2.478 101 E HA -0.145 4.207 4.350 0.003 0.000 0.198 101 E C 1.842 178.448 176.600 0.009 0.000 1.046 101 E CA 0.750 57.154 56.400 0.006 0.000 0.870 101 E CB -0.177 29.527 29.700 0.006 0.000 0.818 101 E HN 0.552 nan 8.360 nan 0.000 0.527 102 L N 0.825 122.054 121.223 0.011 0.000 2.567 102 L HA 0.264 4.606 4.340 0.003 0.000 0.225 102 L C 1.219 178.098 176.870 0.016 0.000 1.119 102 L CA -0.248 54.602 54.840 0.015 0.000 0.871 102 L CB -0.023 42.047 42.059 0.019 0.000 1.036 102 L HN 0.095 nan 8.230 nan 0.000 0.459 103 A N 1.636 124.463 122.820 0.012 0.000 2.555 103 A HA 0.139 4.461 4.320 0.003 0.000 0.233 103 A C -1.308 176.283 177.584 0.013 0.000 1.060 103 A CA -0.510 51.535 52.037 0.012 0.000 0.759 103 A CB -0.364 18.641 19.000 0.008 0.000 0.995 103 A HN 0.107 nan 8.150 nan 0.000 0.506 104 P HA 0.086 nan 4.420 nan 0.000 0.258 104 P C -0.053 177.258 177.300 0.019 0.000 1.416 104 P CA -0.233 62.876 63.100 0.015 0.000 0.927 104 P CB -0.134 31.573 31.700 0.013 0.000 1.444 105 R N -0.256 120.257 120.500 0.023 0.000 2.615 105 R HA 0.295 4.637 4.340 0.003 0.000 0.270 105 R C -0.774 175.543 176.300 0.029 0.000 1.081 105 R CA -0.401 55.716 56.100 0.029 0.000 1.154 105 R CB 0.133 30.453 30.300 0.034 0.000 1.063 105 R HN -0.152 nan 8.270 nan 0.000 0.519 106 D N 0.675 121.096 120.400 0.035 0.000 2.304 106 D HA 0.319 4.960 4.640 0.003 0.000 0.247 106 D C -0.635 175.691 176.300 0.042 0.000 1.089 106 D CA -0.346 53.678 54.000 0.039 0.000 0.910 106 D CB 1.684 42.511 40.800 0.045 0.000 1.199 106 D HN 0.244 nan 8.370 nan 0.000 0.426 107 V N 2.786 122.726 119.914 0.042 0.000 2.638 107 V HA 0.384 4.506 4.120 0.003 0.000 0.306 107 V C 0.050 176.176 176.094 0.053 0.000 1.052 107 V CA -0.762 61.564 62.300 0.043 0.000 0.885 107 V CB 1.793 33.635 31.823 0.031 0.000 0.999 107 V HN 0.365 nan 8.190 nan 0.000 0.424 108 I N 3.978 124.587 120.570 0.065 0.000 2.312 108 I HA 0.620 4.792 4.170 0.003 0.000 0.290 108 I C 0.577 176.730 176.117 0.060 0.000 1.008 108 I CA -0.330 61.011 61.300 0.069 0.000 1.226 108 I CB 1.593 39.650 38.000 0.096 0.000 1.371 108 I HN 0.708 nan 8.210 nan 0.000 0.468 109 A N 7.261 130.113 122.820 0.053 0.000 2.276 109 A HA 0.553 4.874 4.320 0.003 0.000 0.300 109 A C -0.684 176.942 177.584 0.071 0.000 1.235 109 A CA -0.410 51.658 52.037 0.053 0.000 0.867 109 A CB 0.620 19.644 19.000 0.041 0.000 1.137 109 A HN 0.616 nan 8.150 nan 0.000 0.527 110 L N 4.761 126.029 121.223 0.074 0.000 2.272 110 L HA 0.487 4.829 4.340 0.003 0.000 0.284 110 L C -0.648 176.275 176.870 0.088 0.000 1.045 110 L CA -0.105 54.788 54.840 0.087 0.000 0.842 110 L CB 0.981 43.092 42.059 0.088 0.000 1.224 110 L HN 0.355 nan 8.230 nan 0.000 0.430 111 V N 6.415 126.401 119.914 0.120 0.000 2.408 111 V HA 0.336 4.458 4.120 0.003 0.000 0.267 111 V C 0.601 176.783 176.094 0.146 0.000 1.047 111 V CA 0.006 62.380 62.300 0.123 0.000 0.937 111 V CB 0.823 32.729 31.823 0.138 0.000 0.999 111 V HN 0.904 nan 8.190 nan 0.000 0.472 112 E N 2.669 122.931 120.200 0.102 0.000 3.083 112 E HA 0.202 4.554 4.350 0.003 0.000 0.168 112 E C -0.171 176.470 176.600 0.068 0.000 0.934 112 E CA -0.368 56.086 56.400 0.090 0.000 1.361 112 E CB 0.919 30.646 29.700 0.046 0.000 1.032 112 E HN 0.651 nan 8.360 nan 0.000 0.447 113 T N -4.052 110.543 114.554 0.069 0.000 2.864 113 T HA 0.647 4.998 4.350 0.003 0.000 0.299 113 T C 1.062 175.792 174.700 0.051 0.000 1.166 113 T CA -0.247 61.883 62.100 0.051 0.000 1.007 113 T CB 1.647 70.537 68.868 0.036 0.000 1.219 113 T HN 0.021 nan 8.240 nan 0.000 0.506 114 A N 1.192 124.035 122.820 0.038 0.000 1.908 114 A HA -0.087 4.234 4.320 0.003 0.000 0.218 114 A C 2.317 179.918 177.584 0.029 0.000 1.181 114 A CA 2.227 54.282 52.037 0.031 0.000 0.627 114 A CB -0.934 18.076 19.000 0.017 0.000 0.818 114 A HN 0.878 nan 8.150 nan 0.000 0.445 115 R N -0.035 120.481 120.500 0.025 0.000 2.096 115 R HA -0.042 4.300 4.340 0.003 0.000 0.235 115 R C 2.138 178.454 176.300 0.026 0.000 1.127 115 R CA 1.928 58.041 56.100 0.022 0.000 0.968 115 R CB -1.277 29.033 30.300 0.017 0.000 0.861 115 R HN 0.383 nan 8.270 nan 0.000 0.440 116 G N -0.432 108.388 108.800 0.035 0.000 2.422 116 G HA2 -0.237 3.725 3.960 0.003 0.000 0.218 116 G HA3 -0.237 3.725 3.960 0.003 0.000 0.218 116 G C 1.544 176.472 174.900 0.047 0.000 1.146 116 G CA 0.806 45.931 45.100 0.041 0.000 0.769 116 G HN 0.492 nan 8.290 nan 0.000 0.547 117 A N 0.091 122.944 122.820 0.054 0.000 1.898 117 A HA 0.114 4.436 4.320 0.003 0.000 0.216 117 A C 2.569 180.183 177.584 0.049 0.000 1.181 117 A CA 1.698 53.770 52.037 0.059 0.000 0.620 117 A CB -0.588 18.454 19.000 0.070 0.000 0.819 117 A HN 0.245 nan 8.150 nan 0.000 0.442 118 V N -1.115 118.823 119.914 0.040 0.000 2.515 118 V HA -0.245 3.877 4.120 0.003 0.000 0.250 118 V C 1.850 177.960 176.094 0.027 0.000 1.058 118 V CA 1.786 64.106 62.300 0.034 0.000 1.064 118 V CB -0.637 31.200 31.823 0.023 0.000 0.675 118 V HN 0.674 nan 8.190 nan 0.000 0.461 119 C N 0.170 119.483 119.300 0.021 0.000 2.688 119 C HA 0.518 4.980 4.460 0.003 0.000 0.297 119 C C 2.537 177.529 174.990 0.003 0.000 1.308 119 C CA -0.383 58.640 59.018 0.009 0.000 1.726 119 C CB -1.275 26.467 27.740 0.002 0.000 1.982 119 C HN 0.573 nan 8.230 nan 0.000 0.604 120 A N 1.382 124.213 122.820 0.018 0.000 1.908 120 A HA -0.031 4.291 4.320 0.003 0.000 0.218 120 A C 2.378 179.966 177.584 0.005 0.000 1.181 120 A CA 2.146 54.196 52.037 0.020 0.000 0.627 120 A CB -0.643 18.378 19.000 0.035 0.000 0.818 120 A HN 0.595 nan 8.150 nan 0.000 0.445 121 A N -0.379 122.453 122.820 0.021 0.000 1.898 121 A HA -0.109 4.213 4.320 0.003 0.000 0.216 121 A C 1.875 179.353 177.584 -0.178 0.000 1.181 121 A CA 1.904 53.956 52.037 0.026 0.000 0.620 121 A CB -0.454 18.627 19.000 0.135 0.000 0.819 121 A HN 0.502 nan 8.150 nan 0.000 0.442 122 E N -0.186 119.944 120.200 -0.117 0.000 2.106 122 E HA -0.124 4.228 4.350 0.003 0.000 0.192 122 E C 1.681 178.176 176.600 -0.173 0.000 0.984 122 E CA 1.054 57.363 56.400 -0.153 0.000 0.806 122 E CB -0.328 29.327 29.700 -0.075 0.000 0.750 122 E HN 0.574 nan 8.360 nan 0.000 0.458 123 I N 0.811 121.312 120.570 -0.114 0.000 2.252 123 I HA -0.198 3.974 4.170 0.003 0.000 0.245 123 I C 2.161 178.202 176.117 -0.126 0.000 1.102 123 I CA 1.313 62.560 61.300 -0.087 0.000 1.385 123 I CB -1.051 36.931 38.000 -0.031 0.000 1.064 123 I HN 0.061 nan 8.210 nan 0.000 0.414 124 A N 0.207 122.930 122.820 -0.162 0.000 1.930 124 A HA -0.037 4.284 4.320 0.003 0.000 0.217 124 A C 2.450 179.813 177.584 -0.368 0.000 1.175 124 A CA 1.694 53.637 52.037 -0.158 0.000 0.627 124 A CB -0.945 18.052 19.000 -0.004 0.000 0.815 124 A HN 0.388 nan 8.150 nan 0.000 0.443 125 A N -0.302 122.061 122.820 -0.761 0.000 2.066 125 A HA 0.496 4.818 4.320 0.003 0.000 0.218 125 A C 1.479 178.867 177.584 -0.327 0.000 1.157 125 A CA 0.785 52.294 52.037 -0.880 0.000 0.670 125 A CB -0.932 17.388 19.000 -1.133 0.000 0.804 125 A HN 1.084 nan 8.150 nan 0.000 0.453 126 A N 0.327 123.016 122.820 -0.218 0.000 2.540 126 A HA 0.179 4.500 4.320 0.003 0.000 0.239 126 A C 0.915 178.459 177.584 -0.066 0.000 1.061 126 A CA 0.616 52.587 52.037 -0.112 0.000 0.758 126 A CB -0.169 18.785 19.000 -0.078 0.000 0.991 126 A HN 0.483 nan 8.150 nan 0.000 0.502 127 D N 1.834 122.210 120.400 -0.039 0.000 2.133 127 D HA -0.118 4.524 4.640 0.003 0.000 0.195 127 D C -0.820 175.479 176.300 -0.002 0.000 0.997 127 D CA 2.235 56.226 54.000 -0.014 0.000 0.840 127 D CB -0.492 40.305 40.800 -0.005 0.000 0.947 127 D HN 0.475 nan 8.370 nan 0.000 0.452 128 P HA 0.017 nan 4.420 nan 0.000 0.229 128 P C -0.260 177.049 177.300 0.015 0.000 1.160 128 P CA 0.608 63.713 63.100 0.009 0.000 0.777 128 P CB 0.094 31.800 31.700 0.009 0.000 0.814 129 T N 0.416 114.973 114.554 0.005 0.000 2.867 129 T HA 0.119 4.471 4.350 0.003 0.000 0.297 129 T C 1.315 176.034 174.700 0.033 0.000 0.989 129 T CA 0.156 62.264 62.100 0.015 0.000 1.159 129 T CB 0.758 69.623 68.868 -0.006 0.000 0.928 129 T HN -0.073 nan 8.240 nan 0.000 0.538 130 V N 0.738 120.680 119.914 0.046 0.000 3.556 130 V HA 0.663 4.785 4.120 0.003 0.000 0.287 130 V C 0.663 176.793 176.094 0.059 0.000 1.422 130 V CA 0.460 62.795 62.300 0.058 0.000 1.038 130 V CB 0.012 31.875 31.823 0.068 0.000 0.850 130 V HN 0.929 nan 8.190 nan 0.000 0.437 131 G N 0.426 109.258 108.800 0.052 0.000 2.673 131 G HA2 0.625 4.586 3.960 0.003 0.000 0.292 131 G HA3 0.625 4.586 3.960 0.003 0.000 0.292 131 G C -1.566 173.358 174.900 0.041 0.000 1.450 131 G CA -0.772 44.350 45.100 0.037 0.000 0.837 131 G HN 0.034 nan 8.290 nan 0.000 0.505 132 M N 1.623 121.251 119.600 0.047 0.000 2.395 132 M HA 0.569 5.051 4.480 0.003 0.000 0.307 132 M C -0.486 175.883 176.300 0.115 0.000 1.091 132 M CA -0.609 54.738 55.300 0.079 0.000 0.919 132 M CB 2.008 34.661 32.600 0.088 0.000 1.662 132 M HN 0.666 nan 8.290 nan 0.000 0.440 133 M N 3.463 123.144 119.600 0.134 0.000 2.644 133 M HA 0.740 5.222 4.480 0.003 0.000 0.304 133 M C -1.857 174.606 176.300 0.271 0.000 1.215 133 M CA -0.484 54.919 55.300 0.172 0.000 0.871 133 M CB 2.945 35.580 32.600 0.058 0.000 1.740 133 M HN 0.784 nan 8.290 nan 0.000 0.464 134 W N 1.777 123.104 121.300 0.045 0.000 2.902 134 W HA 0.886 5.548 4.660 0.003 0.000 0.346 134 W C -1.628 174.898 176.519 0.011 0.000 1.139 134 W CA -1.484 55.877 57.345 0.025 0.000 1.139 134 W CB 0.903 30.376 29.460 0.021 0.000 1.439 134 W HN 0.816 nan 8.180 nan 0.000 0.558 135 G N -0.183 108.507 108.800 -0.183 0.000 2.719 135 G HA2 0.522 4.483 3.960 0.003 0.000 0.298 135 G HA3 0.522 4.483 3.960 0.003 0.000 0.298 135 G C -0.381 174.386 174.900 -0.221 0.000 1.433 135 G CA -0.151 44.715 45.100 -0.390 0.000 1.034 135 G HN 0.829 nan 8.290 nan 0.000 0.517 136 A N 1.302 123.909 122.820 -0.354 0.000 2.044 136 A HA 0.207 4.529 4.320 0.003 0.000 0.213 136 A C 1.932 179.524 177.584 0.012 0.000 1.169 136 A CA 1.040 53.044 52.037 -0.056 0.000 0.724 136 A CB -0.091 18.879 19.000 -0.050 0.000 0.840 136 A HN 0.539 nan 8.150 nan 0.000 0.463 137 E N 0.960 121.140 120.200 -0.035 0.000 2.017 137 E HA -0.184 4.168 4.350 0.003 0.000 0.193 137 E C 1.120 177.719 176.600 -0.002 0.000 0.997 137 E CA 1.501 57.894 56.400 -0.012 0.000 0.804 137 E CB -0.358 29.317 29.700 -0.042 0.000 0.757 137 E HN 0.503 nan 8.360 nan 0.000 0.448 138 D N 0.500 120.892 120.400 -0.013 0.000 2.269 138 D HA -0.093 4.549 4.640 0.003 0.000 0.208 138 D C 2.044 178.358 176.300 0.022 0.000 0.963 138 D CA 0.169 54.169 54.000 -0.000 0.000 0.864 138 D CB -0.146 40.650 40.800 -0.007 0.000 0.936 138 D HN 0.051 nan 8.370 nan 0.000 0.505 139 L N 0.790 122.037 121.223 0.041 0.000 1.976 139 L HA -0.160 4.182 4.340 0.003 0.000 0.209 139 L C 1.956 178.857 176.870 0.052 0.000 1.071 139 L CA 1.522 56.401 54.840 0.065 0.000 0.746 139 L CB -0.491 41.636 42.059 0.114 0.000 0.890 139 L HN -0.076 nan 8.230 nan 0.000 0.432 140 I N 0.140 120.743 120.570 0.055 0.000 2.226 140 I HA -0.232 3.940 4.170 0.003 0.000 0.245 140 I C 2.698 178.833 176.117 0.030 0.000 1.100 140 I CA 1.431 62.760 61.300 0.048 0.000 1.374 140 I CB -1.887 36.149 38.000 0.060 0.000 1.057 140 I HN 0.411 nan 8.210 nan 0.000 0.413 141 A N 0.081 122.915 122.820 0.023 0.000 1.877 141 A HA -0.257 4.064 4.320 0.003 0.000 0.216 141 A C 2.516 180.108 177.584 0.013 0.000 1.186 141 A CA 2.594 54.639 52.037 0.013 0.000 0.620 141 A CB -1.156 17.848 19.000 0.005 0.000 0.822 141 A HN 0.413 nan 8.150 nan 0.000 0.443 142 T N -0.827 113.737 114.554 0.015 0.000 2.951 142 T HA 0.014 4.365 4.350 0.003 0.000 0.268 142 T C 1.672 176.381 174.700 0.015 0.000 1.073 142 T CA 1.181 63.290 62.100 0.014 0.000 1.134 142 T CB -0.477 68.401 68.868 0.017 0.000 0.884 142 T HN 0.341 nan 8.240 nan 0.000 0.479 143 L N 0.203 121.437 121.223 0.018 0.000 2.362 143 L HA 0.162 4.504 4.340 0.003 0.000 0.219 143 L C 2.016 178.893 176.870 0.011 0.000 1.134 143 L CA 0.928 55.777 54.840 0.015 0.000 0.807 143 L CB -0.415 41.655 42.059 0.018 0.000 0.927 143 L HN 0.587 nan 8.230 nan 0.000 0.447 144 G N -0.873 107.934 108.800 0.012 0.000 2.134 144 G HA2 -0.179 3.782 3.960 0.003 0.000 0.209 144 G HA3 -0.179 3.782 3.960 0.003 0.000 0.209 144 G C 0.415 175.321 174.900 0.011 0.000 0.993 144 G CA -0.189 44.916 45.100 0.009 0.000 0.669 144 G HN 0.527 nan 8.290 nan 0.000 0.519 145 G N -0.674 108.135 108.800 0.015 0.000 2.531 145 G HA2 0.708 4.670 3.960 0.003 0.000 0.281 145 G HA3 0.708 4.670 3.960 0.003 0.000 0.281 145 G C 1.067 175.977 174.900 0.017 0.000 1.382 145 G CA 0.779 45.889 45.100 0.017 0.000 1.045 145 G HN 1.344 nan 8.290 nan 0.000 0.533 146 S N -3.027 112.684 115.700 0.019 0.000 2.631 146 S HA 0.430 4.902 4.470 0.003 0.000 0.246 146 S C 0.473 175.085 174.600 0.019 0.000 1.068 146 S CA 0.441 58.650 58.200 0.015 0.000 0.995 146 S CB 0.636 63.843 63.200 0.011 0.000 0.944 146 S HN 0.629 nan 8.310 nan 0.000 0.529 147 S N 1.094 116.812 115.700 0.030 0.000 2.603 147 S HA 0.500 4.972 4.470 0.003 0.000 0.274 147 S C 0.438 175.079 174.600 0.069 0.000 1.168 147 S CA -0.052 58.170 58.200 0.037 0.000 0.963 147 S CB 1.826 65.043 63.200 0.027 0.000 1.078 147 S HN 0.426 nan 8.310 nan 0.000 0.477 148 S N 3.679 119.437 115.700 0.097 0.000 2.496 148 S HA 0.254 4.726 4.470 0.003 0.000 0.224 148 S C 0.612 175.353 174.600 0.234 0.000 0.996 148 S CA 0.007 58.321 58.200 0.190 0.000 0.927 148 S CB 0.013 63.373 63.200 0.267 0.000 0.774 148 S HN 0.638 nan 8.310 nan 0.000 0.524 149 R N 1.255 121.819 120.500 0.107 0.000 2.740 149 R HA 0.527 4.869 4.340 0.003 0.000 0.282 149 R C 0.094 176.412 176.300 0.030 0.000 0.969 149 R CA -0.993 55.132 56.100 0.042 0.000 0.918 149 R CB 1.629 31.880 30.300 -0.082 0.000 1.175 149 R HN 0.418 nan 8.270 nan 0.000 0.464 150 R N 0.751 121.268 120.500 0.028 0.000 2.519 150 R HA 0.438 4.779 4.340 0.003 0.000 0.244 150 R C 0.652 176.953 176.300 0.003 0.000 1.241 150 R CA -0.059 56.054 56.100 0.021 0.000 1.120 150 R CB 0.162 30.480 30.300 0.030 0.000 1.333 150 R HN 0.608 nan 8.270 nan 0.000 0.587 151 A N 0.473 123.295 122.820 0.004 0.000 1.969 151 A HA -0.165 4.157 4.320 0.003 0.000 0.218 151 A C 1.462 179.043 177.584 -0.007 0.000 1.169 151 A CA 1.545 53.581 52.037 -0.003 0.000 0.635 151 A CB -0.751 18.250 19.000 0.001 0.000 0.810 151 A HN 0.892 nan 8.150 nan 0.000 0.445 152 D N -1.864 118.534 120.400 -0.003 0.000 2.363 152 D HA 0.238 4.880 4.640 0.003 0.000 0.226 152 D C 1.171 177.463 176.300 -0.013 0.000 1.020 152 D CA 1.056 55.053 54.000 -0.005 0.000 0.892 152 D CB -0.494 40.307 40.800 0.002 0.000 0.900 152 D HN 0.753 nan 8.370 nan 0.000 0.531 153 G N -0.560 108.224 108.800 -0.026 0.000 2.195 153 G HA2 -0.175 3.787 3.960 0.003 0.000 0.246 153 G HA3 -0.175 3.787 3.960 0.003 0.000 0.246 153 G C 0.528 175.376 174.900 -0.086 0.000 0.984 153 G CA 0.194 45.260 45.100 -0.057 0.000 0.633 153 G HN 0.838 nan 8.290 nan 0.000 0.525 154 A N -0.116 122.681 122.820 -0.038 0.000 2.407 154 A HA 0.615 4.937 4.320 0.003 0.000 0.248 154 A C 0.285 177.877 177.584 0.013 0.000 1.082 154 A CA -0.272 51.757 52.037 -0.013 0.000 0.785 154 A CB 0.173 19.196 19.000 0.039 0.000 1.020 154 A HN 0.681 nan 8.150 nan 0.000 0.489 155 Y N 1.435 121.786 120.300 0.085 0.000 2.597 155 Y HA 0.088 4.639 4.550 0.003 0.000 0.336 155 Y C 1.565 177.511 175.900 0.077 0.000 1.216 155 Y CA 0.726 58.886 58.100 0.101 0.000 1.463 155 Y CB 0.410 38.968 38.460 0.163 0.000 1.303 155 Y HN 0.654 nan 8.280 nan 0.000 0.576 156 R N 1.791 122.453 120.500 0.271 0.000 2.774 156 R HA -0.059 4.283 4.340 0.003 0.000 0.269 156 R C 0.690 177.071 176.300 0.136 0.000 1.068 156 R CA -0.377 55.818 56.100 0.158 0.000 1.180 156 R CB 0.362 30.736 30.300 0.124 0.000 1.077 156 R HN 0.680 nan 8.270 nan 0.000 0.513 157 D N 0.623 121.075 120.400 0.087 0.000 2.123 157 D HA -0.159 4.483 4.640 0.003 0.000 0.196 157 D C 1.661 177.996 176.300 0.058 0.000 0.992 157 D CA 1.052 55.093 54.000 0.068 0.000 0.833 157 D CB -0.067 40.761 40.800 0.046 0.000 0.954 157 D HN 0.259 nan 8.370 nan 0.000 0.455 158 V N 0.468 120.405 119.914 0.038 0.000 2.427 158 V HA -0.195 3.927 4.120 0.003 0.000 0.248 158 V C 2.107 178.219 176.094 0.029 0.000 1.051 158 V CA 2.038 64.345 62.300 0.013 0.000 1.048 158 V CB -0.406 31.413 31.823 -0.006 0.000 0.666 158 V HN 0.202 nan 8.190 nan 0.000 0.456 159 A N -0.069 122.772 122.820 0.035 0.000 1.873 159 A HA -0.181 4.141 4.320 0.003 0.000 0.215 159 A C 2.337 179.755 177.584 -0.277 0.000 1.186 159 A CA 1.642 53.657 52.037 -0.036 0.000 0.616 159 A CB -0.604 18.396 19.000 0.001 0.000 0.823 159 A HN 0.518 nan 8.150 nan 0.000 0.442 160 R N -1.290 119.136 120.500 -0.123 0.000 2.091 160 R HA -0.162 4.179 4.340 0.003 0.000 0.238 160 R C 2.228 178.417 176.300 -0.185 0.000 1.136 160 R CA 1.498 57.510 56.100 -0.146 0.000 0.959 160 R CB -0.706 29.599 30.300 0.008 0.000 0.856 160 R HN 0.770 nan 8.270 nan 0.000 0.437 161 H N 0.544 119.508 119.070 -0.177 0.000 2.321 161 H HA -0.073 4.485 4.556 0.003 0.000 0.300 161 H C 2.015 177.216 175.328 -0.211 0.000 1.087 161 H CA 1.758 57.716 56.048 -0.149 0.000 1.319 161 H CB 0.156 29.867 29.762 -0.086 0.000 1.379 161 H HN -0.060 nan 8.280 nan 0.000 0.501 162 V N 1.373 121.233 119.914 -0.090 0.000 2.407 162 V HA -0.226 3.895 4.120 0.003 0.000 0.248 162 V C 2.849 178.645 176.094 -0.496 0.000 1.055 162 V CA 1.959 64.153 62.300 -0.176 0.000 1.049 162 V CB -0.640 31.151 31.823 -0.054 0.000 0.662 162 V HN 0.352 nan 8.190 nan 0.000 0.455 163 R N 0.101 120.007 120.500 -0.990 0.000 2.083 163 R HA -0.187 4.155 4.340 0.003 0.000 0.237 163 R C 2.476 178.486 176.300 -0.483 0.000 1.137 163 R CA 2.171 57.502 56.100 -1.281 0.000 0.951 163 R CB -0.365 29.153 30.300 -1.303 0.000 0.851 163 R HN 0.480 nan 8.270 nan 0.000 0.434 164 S N -0.406 115.080 115.700 -0.357 0.000 2.383 164 S HA -0.098 4.374 4.470 0.003 0.000 0.227 164 S C 1.802 176.262 174.600 -0.233 0.000 1.026 164 S CA 1.628 59.680 58.200 -0.247 0.000 0.981 164 S CB -0.179 62.874 63.200 -0.245 0.000 0.818 164 S HN 0.487 nan 8.310 nan 0.000 0.472 165 T N 3.029 117.433 114.554 -0.250 0.000 2.684 165 T HA -0.144 4.208 4.350 0.003 0.000 0.267 165 T C 1.909 176.548 174.700 -0.101 0.000 1.036 165 T CA 1.764 63.766 62.100 -0.163 0.000 1.148 165 T CB -0.534 68.268 68.868 -0.110 0.000 0.863 165 T HN 0.612 nan 8.240 nan 0.000 0.436 166 I N 0.179 120.691 120.570 -0.097 0.000 2.353 166 I HA 0.049 4.221 4.170 0.003 0.000 0.248 166 I C 2.144 178.231 176.117 -0.050 0.000 1.119 166 I CA 1.089 62.381 61.300 -0.013 0.000 1.417 166 I CB -1.009 37.042 38.000 0.085 0.000 1.078 166 I HN 0.148 nan 8.210 nan 0.000 0.421 167 L N 0.205 121.336 121.223 -0.154 0.000 2.012 167 L HA -0.178 4.164 4.340 0.003 0.000 0.210 167 L C 2.555 179.286 176.870 -0.232 0.000 1.073 167 L CA 1.960 56.586 54.840 -0.357 0.000 0.748 167 L CB -0.233 41.475 42.059 -0.586 0.000 0.891 167 L HN 0.362 nan 8.230 nan 0.000 0.431 168 L N -0.416 120.706 121.223 -0.170 0.000 2.027 168 L HA -0.167 4.175 4.340 0.003 0.000 0.206 168 L C 2.869 179.705 176.870 -0.057 0.000 1.074 168 L CA 1.183 55.949 54.840 -0.123 0.000 0.745 168 L CB -0.770 41.221 42.059 -0.114 0.000 0.898 168 L HN 0.291 nan 8.230 nan 0.000 0.433 169 A N 0.081 122.901 122.820 -0.001 0.000 1.883 169 A HA -0.200 4.122 4.320 0.003 0.000 0.217 169 A C 2.529 180.216 177.584 0.172 0.000 1.186 169 A CA 1.896 54.007 52.037 0.123 0.000 0.624 169 A CB -0.807 18.257 19.000 0.105 0.000 0.822 169 A HN 0.404 nan 8.150 nan 0.000 0.444 170 A N -1.059 121.800 122.820 0.066 0.000 1.877 170 A HA -0.109 4.213 4.320 0.003 0.000 0.216 170 A C 2.510 180.115 177.584 0.035 0.000 1.186 170 A CA 2.212 54.287 52.037 0.062 0.000 0.620 170 A CB -1.013 17.989 19.000 0.005 0.000 0.822 170 A HN 0.537 nan 8.150 nan 0.000 0.443 171 S N -0.629 115.043 115.700 -0.047 0.000 2.383 171 S HA 0.019 4.490 4.470 0.003 0.000 0.227 171 S C 2.119 176.652 174.600 -0.112 0.000 1.026 171 S CA 1.320 59.470 58.200 -0.082 0.000 0.981 171 S CB -0.440 62.685 63.200 -0.124 0.000 0.818 171 S HN 0.790 nan 8.310 nan 0.000 0.472 172 A N -0.221 122.504 122.820 -0.158 0.000 2.019 172 A HA 0.082 4.404 4.320 0.003 0.000 0.219 172 A C 1.279 178.465 177.584 -0.663 0.000 1.164 172 A CA 1.131 52.922 52.037 -0.411 0.000 0.644 172 A CB -0.539 18.153 19.000 -0.514 0.000 0.805 172 A HN 0.621 nan 8.150 nan 0.000 0.449 173 F N -1.177 118.756 119.950 -0.029 0.000 2.654 173 F HA 0.414 4.943 4.527 0.003 0.000 0.303 173 F C 1.547 177.339 175.800 -0.015 0.000 1.099 173 F CA 0.196 58.185 58.000 -0.018 0.000 1.270 173 F CB 0.261 39.253 39.000 -0.013 0.000 1.024 173 F HN 0.275 nan 8.300 nan 0.000 0.548 174 G N 1.091 109.923 108.800 0.053 0.000 2.176 174 G HA2 -0.266 3.696 3.960 0.003 0.000 0.252 174 G HA3 -0.266 3.696 3.960 0.003 0.000 0.252 174 G C 0.192 175.124 174.900 0.053 0.000 1.024 174 G CA -0.340 44.781 45.100 0.034 0.000 0.755 174 G HN 0.127 nan 8.290 nan 0.000 0.507 175 R N -0.910 119.629 120.500 0.065 0.000 2.536 175 R HA 0.631 4.973 4.340 0.003 0.000 0.279 175 R C 0.497 176.813 176.300 0.027 0.000 1.001 175 R CA -1.541 54.593 56.100 0.057 0.000 1.027 175 R CB 0.690 31.033 30.300 0.073 0.000 1.096 175 R HN 0.222 nan 8.270 nan 0.000 0.502 176 L N 1.272 122.510 121.223 0.024 0.000 2.485 176 L HA 0.173 4.515 4.340 0.003 0.000 0.275 176 L C -0.194 176.670 176.870 -0.009 0.000 1.207 176 L CA 0.589 55.428 54.840 -0.002 0.000 0.855 176 L CB 0.532 42.580 42.059 -0.018 0.000 1.114 176 L HN 0.795 nan 8.230 nan 0.000 0.485 177 A N 6.644 129.462 122.820 -0.003 0.000 2.287 177 A HA 0.670 4.992 4.320 0.003 0.000 0.317 177 A C -1.046 176.681 177.584 0.237 0.000 1.220 177 A CA -0.598 51.483 52.037 0.074 0.000 0.835 177 A CB 0.467 19.397 19.000 -0.116 0.000 1.180 177 A HN 0.635 nan 8.150 nan 0.000 0.500 178 L N 2.389 123.752 121.223 0.234 0.000 2.313 178 L HA 0.377 4.719 4.340 0.003 0.000 0.283 178 L C -0.667 176.282 176.870 0.132 0.000 1.013 178 L CA -0.857 54.014 54.840 0.053 0.000 0.816 178 L CB 1.765 43.707 42.059 -0.195 0.000 1.236 178 L HN 0.689 nan 8.230 nan 0.000 0.419 179 D N 1.934 122.235 120.400 -0.165 0.000 2.283 179 D HA 0.480 5.122 4.640 0.003 0.000 0.248 179 D C 0.003 176.158 176.300 -0.241 0.000 1.072 179 D CA -0.041 53.720 54.000 -0.397 0.000 0.929 179 D CB 1.855 42.203 40.800 -0.752 0.000 1.182 179 D HN 0.600 nan 8.370 nan 0.000 0.433 180 A N 1.809 124.397 122.820 -0.388 0.000 2.406 180 A HA 0.316 4.638 4.320 0.003 0.000 0.243 180 A C 0.108 177.565 177.584 -0.212 0.000 1.082 180 A CA -0.526 51.161 52.037 -0.584 0.000 0.786 180 A CB 0.277 18.510 19.000 -1.279 0.000 1.029 180 A HN 0.436 nan 8.150 nan 0.000 0.495 181 V N 1.447 121.282 119.914 -0.132 0.000 2.872 181 V HA -0.013 4.109 4.120 0.003 0.000 0.307 181 V C 0.559 176.678 176.094 0.040 0.000 1.072 181 V CA 0.503 62.811 62.300 0.014 0.000 1.148 181 V CB 0.380 32.237 31.823 0.056 0.000 0.954 181 V HN 0.899 nan 8.190 nan 0.000 0.490 182 H N 3.886 122.958 119.070 0.002 0.000 2.761 182 H HA 0.336 4.894 4.556 0.003 0.000 0.284 182 H C 0.397 175.720 175.328 -0.007 0.000 1.105 182 H CA -0.544 55.502 56.048 -0.004 0.000 1.352 182 H CB 0.820 30.583 29.762 0.002 0.000 1.423 182 H HN 0.458 nan 8.280 nan 0.000 0.464 183 L N 2.577 123.659 121.223 -0.235 0.000 2.217 183 L HA -0.034 4.308 4.340 0.003 0.000 0.211 183 L C 0.953 177.751 176.870 -0.119 0.000 1.107 183 L CA 1.011 55.770 54.840 -0.134 0.000 0.783 183 L CB -0.256 41.721 42.059 -0.137 0.000 0.919 183 L HN 0.651 nan 8.230 nan 0.000 0.442 184 D N 0.276 120.549 120.400 -0.211 0.000 2.470 184 D HA 0.029 4.671 4.640 0.003 0.000 0.226 184 D C 1.462 177.792 176.300 0.050 0.000 1.196 184 D CA 0.021 53.970 54.000 -0.085 0.000 0.979 184 D CB 0.359 41.092 40.800 -0.113 0.000 1.059 184 D HN -0.071 nan 8.370 nan 0.000 0.515 185 I N 2.898 123.473 120.570 0.008 0.000 2.151 185 I HA -0.282 3.890 4.170 0.003 0.000 0.243 185 I C 2.102 178.203 176.117 -0.025 0.000 1.080 185 I CA 0.972 62.268 61.300 -0.008 0.000 1.339 185 I CB -0.506 37.424 38.000 -0.117 0.000 1.039 185 I HN 0.495 nan 8.210 nan 0.000 0.409 186 L N 0.301 121.498 121.223 -0.044 0.000 2.551 186 L HA -0.103 4.238 4.340 0.003 0.000 0.228 186 L C 0.626 177.497 176.870 0.001 0.000 1.153 186 L CA 0.300 55.116 54.840 -0.039 0.000 0.851 186 L CB -0.516 41.516 42.059 -0.045 0.000 0.959 186 L HN 0.167 nan 8.230 nan 0.000 0.451 187 D N 0.272 120.702 120.400 0.050 0.000 2.608 187 D HA 0.053 4.694 4.640 0.003 0.000 0.224 187 D C 1.374 177.685 176.300 0.019 0.000 1.123 187 D CA -0.082 53.962 54.000 0.072 0.000 1.030 187 D CB 0.579 41.479 40.800 0.167 0.000 1.093 187 D HN 0.070 nan 8.370 nan 0.000 0.497 188 V N 0.738 120.641 119.914 -0.018 0.000 2.667 188 V HA -0.106 4.016 4.120 0.003 0.000 0.252 188 V C 1.971 178.017 176.094 -0.081 0.000 1.065 188 V CA 1.456 63.724 62.300 -0.053 0.000 1.083 188 V CB -0.632 31.176 31.823 -0.025 0.000 0.692 188 V HN 0.445 nan 8.190 nan 0.000 0.468 189 E N 1.802 121.969 120.200 -0.056 0.000 2.031 189 E HA -0.124 4.228 4.350 0.003 0.000 0.193 189 E C 2.227 178.770 176.600 -0.096 0.000 0.994 189 E CA 1.745 58.112 56.400 -0.055 0.000 0.800 189 E CB -0.714 28.971 29.700 -0.026 0.000 0.752 189 E HN 0.606 nan 8.360 nan 0.000 0.447 190 G N 1.319 110.049 108.800 -0.117 0.000 2.418 190 G HA2 -0.254 3.708 3.960 0.003 0.000 0.217 190 G HA3 -0.254 3.708 3.960 0.003 0.000 0.217 190 G C 1.522 176.126 174.900 -0.493 0.000 1.158 190 G CA 0.846 45.842 45.100 -0.175 0.000 0.771 190 G HN 0.327 nan 8.290 nan 0.000 0.545 191 L N 0.455 121.221 121.223 -0.763 0.000 2.046 191 L HA -0.043 4.298 4.340 0.003 0.000 0.208 191 L C 2.742 179.470 176.870 -0.237 0.000 1.077 191 L CA 2.612 57.076 54.840 -0.626 0.000 0.747 191 L CB -0.752 41.079 42.059 -0.379 0.000 0.896 191 L HN 0.405 nan 8.230 nan 0.000 0.432 192 Q N -0.557 119.148 119.800 -0.158 0.000 2.084 192 Q HA -0.247 4.094 4.340 0.003 0.000 0.202 192 Q C 2.040 177.998 176.000 -0.069 0.000 0.978 192 Q CA 2.126 57.883 55.803 -0.077 0.000 0.844 192 Q CB -0.125 28.581 28.738 -0.053 0.000 0.898 192 Q HN 0.694 nan 8.270 nan 0.000 0.426 193 E N 0.214 120.367 120.200 -0.079 0.000 2.051 193 E HA -0.215 4.136 4.350 0.003 0.000 0.192 193 E C 1.988 178.569 176.600 -0.031 0.000 0.991 193 E CA 1.423 57.795 56.400 -0.045 0.000 0.799 193 E CB -0.020 29.661 29.700 -0.032 0.000 0.748 193 E HN 0.471 nan 8.360 nan 0.000 0.449 194 E N 0.542 120.718 120.200 -0.040 0.000 2.047 194 E HA -0.147 4.205 4.350 0.003 0.000 0.191 194 E C 2.091 178.688 176.600 -0.005 0.000 0.987 194 E CA 0.900 57.309 56.400 0.015 0.000 0.799 194 E CB -0.095 29.643 29.700 0.064 0.000 0.752 194 E HN 0.211 nan 8.360 nan 0.000 0.449 195 A N 1.311 124.119 122.820 -0.020 0.000 1.968 195 A HA -0.127 4.195 4.320 0.003 0.000 0.217 195 A C 2.037 179.523 177.584 -0.164 0.000 1.169 195 A CA 0.943 52.975 52.037 -0.007 0.000 0.638 195 A CB -0.256 18.801 19.000 0.095 0.000 0.812 195 A HN 0.047 nan 8.150 nan 0.000 0.446 196 R N -0.538 119.894 120.500 -0.112 0.000 2.075 196 R HA -0.141 4.200 4.340 0.003 0.000 0.232 196 R C 1.977 178.202 176.300 -0.125 0.000 1.126 196 R CA 1.653 57.672 56.100 -0.135 0.000 0.963 196 R CB -0.367 29.890 30.300 -0.072 0.000 0.858 196 R HN 0.722 nan 8.270 nan 0.000 0.435 197 D N 0.279 120.641 120.400 -0.063 0.000 2.117 197 D HA -0.108 4.534 4.640 0.003 0.000 0.198 197 D C 1.856 178.162 176.300 0.010 0.000 0.982 197 D CA 1.301 55.292 54.000 -0.015 0.000 0.828 197 D CB 0.058 40.874 40.800 0.026 0.000 0.967 197 D HN 0.212 nan 8.370 nan 0.000 0.464 198 A N 0.756 123.578 122.820 0.004 0.000 1.883 198 A HA -0.069 4.253 4.320 0.003 0.000 0.217 198 A C 2.449 180.062 177.584 0.049 0.000 1.186 198 A CA 2.416 54.531 52.037 0.131 0.000 0.624 198 A CB -1.358 17.659 19.000 0.028 0.000 0.822 198 A HN 0.370 nan 8.150 nan 0.000 0.444 199 A N -0.290 122.294 122.820 -0.394 0.000 1.908 199 A HA 0.105 4.427 4.320 0.003 0.000 0.218 199 A C 2.496 179.986 177.584 -0.156 0.000 1.181 199 A CA 2.306 54.038 52.037 -0.508 0.000 0.627 199 A CB -1.026 17.451 19.000 -0.873 0.000 0.818 199 A HN 1.170 nan 8.150 nan 0.000 0.445 200 A N -1.004 121.749 122.820 -0.111 0.000 1.969 200 A HA 0.083 4.405 4.320 0.003 0.000 0.218 200 A C 1.903 179.475 177.584 -0.021 0.000 1.169 200 A CA 1.744 53.750 52.037 -0.052 0.000 0.635 200 A CB -0.445 18.530 19.000 -0.041 0.000 0.810 200 A HN 0.475 nan 8.150 nan 0.000 0.445 201 V N -1.507 118.414 119.914 0.012 0.000 3.647 201 V HA 0.368 4.489 4.120 0.003 0.000 0.279 201 V C 1.555 177.618 176.094 -0.052 0.000 1.314 201 V CA 0.852 63.150 62.300 -0.003 0.000 1.125 201 V CB -0.274 31.568 31.823 0.032 0.000 0.907 201 V HN 1.033 nan 8.190 nan 0.000 0.434 202 G N -0.247 108.544 108.800 -0.014 0.000 2.148 202 G HA2 -0.222 3.739 3.960 0.003 0.000 0.203 202 G HA3 -0.222 3.739 3.960 0.003 0.000 0.203 202 G C -0.060 174.812 174.900 -0.046 0.000 0.993 202 G CA -0.543 44.532 45.100 -0.041 0.000 0.661 202 G HN 0.299 nan 8.290 nan 0.000 0.518 203 F N 1.469 121.456 119.950 0.062 0.000 2.553 203 F HA 0.306 4.835 4.527 0.003 0.000 0.356 203 F C 1.561 177.483 175.800 0.203 0.000 1.142 203 F CA 0.714 58.782 58.000 0.114 0.000 1.322 203 F CB 0.644 39.739 39.000 0.160 0.000 1.126 203 F HN 0.030 nan 8.300 nan 0.000 0.599 204 D N 0.757 121.331 120.400 0.290 0.000 2.355 204 D HA 0.101 4.743 4.640 0.003 0.000 0.206 204 D C -0.185 176.069 176.300 -0.076 0.000 1.010 204 D CA 0.910 54.991 54.000 0.136 0.000 0.875 204 D CB 0.751 41.563 40.800 0.019 0.000 0.966 204 D HN 0.070 nan 8.370 nan 0.000 0.512 205 V N 0.665 120.505 119.914 -0.123 0.000 3.012 205 V HA 0.293 4.415 4.120 0.003 0.000 0.307 205 V C -0.597 175.356 176.094 -0.236 0.000 1.166 205 V CA -0.848 61.185 62.300 -0.445 0.000 0.974 205 V CB 2.375 33.704 31.823 -0.824 0.000 1.040 205 V HN 0.025 nan 8.190 nan 0.000 0.428 206 T N 0.533 114.936 114.554 -0.251 0.000 2.786 206 T HA 0.647 4.999 4.350 0.003 0.000 0.283 206 T C -0.555 174.086 174.700 -0.098 0.000 0.992 206 T CA -0.603 61.449 62.100 -0.080 0.000 0.954 206 T CB 1.555 70.481 68.868 0.097 0.000 0.934 206 T HN 0.566 nan 8.240 nan 0.000 0.440 207 V N 3.138 122.994 119.914 -0.097 0.000 2.583 207 V HA 0.487 4.609 4.120 0.003 0.000 0.287 207 V C -0.210 175.919 176.094 0.059 0.000 1.051 207 V CA -0.321 61.952 62.300 -0.045 0.000 1.010 207 V CB -0.021 31.750 31.823 -0.088 0.000 0.988 207 V HN 1.216 nan 8.190 nan 0.000 0.478 208 C N 6.034 125.393 119.300 0.098 0.000 2.562 208 C HA 0.528 4.990 4.460 0.003 0.000 0.332 208 C C 1.184 176.316 174.990 0.237 0.000 1.201 208 C CA -0.588 58.521 59.018 0.151 0.000 1.803 208 C CB 1.373 29.186 27.740 0.121 0.000 2.328 208 C HN 0.905 nan 8.230 nan 0.000 0.500 209 I N -1.379 119.329 120.570 0.230 0.000 4.082 209 I HA 0.341 4.513 4.170 0.003 0.000 0.337 209 I C 0.310 176.557 176.117 0.217 0.000 1.352 209 I CA 0.589 62.029 61.300 0.235 0.000 1.097 209 I CB -0.067 38.028 38.000 0.159 0.000 1.048 209 I HN 0.638 nan 8.210 nan 0.000 0.393 210 H N 2.349 121.473 119.070 0.091 0.000 2.865 210 H HA 0.332 4.890 4.556 0.003 0.000 0.362 210 H C -2.385 172.979 175.328 0.059 0.000 1.114 210 H CA -1.337 54.751 56.048 0.067 0.000 1.208 210 H CB 2.974 32.769 29.762 0.055 0.000 1.727 210 H HN -0.229 nan 8.280 nan 0.000 0.534 211 P HA -0.167 nan 4.420 nan 0.000 0.219 211 P C 1.222 178.603 177.300 0.134 0.000 1.146 211 P CA 1.410 64.510 63.100 0.001 0.000 0.808 211 P CB 0.152 31.794 31.700 -0.096 0.000 0.779 212 S N -0.518 115.392 115.700 0.350 0.000 2.447 212 S HA -0.161 4.311 4.470 0.003 0.000 0.233 212 S C 1.975 176.662 174.600 0.146 0.000 1.006 212 S CA 0.740 59.086 58.200 0.243 0.000 0.957 212 S CB -1.047 62.289 63.200 0.226 0.000 0.773 212 S HN 0.266 nan 8.310 nan 0.000 0.507 213 Q N 0.169 120.065 119.800 0.161 0.000 2.311 213 Q HA 0.120 4.462 4.340 0.003 0.000 0.203 213 Q C 1.805 177.856 176.000 0.085 0.000 0.954 213 Q CA 0.571 56.437 55.803 0.106 0.000 0.885 213 Q CB -0.213 28.598 28.738 0.121 0.000 0.963 213 Q HN 0.494 nan 8.270 nan 0.000 0.471 214 I N 1.577 122.197 120.570 0.083 0.000 2.163 214 I HA -0.189 3.983 4.170 0.003 0.000 0.243 214 I C -0.657 175.494 176.117 0.057 0.000 1.085 214 I CA 1.353 62.691 61.300 0.063 0.000 1.347 214 I CB -2.417 35.612 38.000 0.049 0.000 1.044 214 I HN 0.102 nan 8.210 nan 0.000 0.408 215 P HA -0.114 nan 4.420 nan 0.000 0.218 215 P C 2.204 179.537 177.300 0.054 0.000 1.148 215 P CA 1.154 64.284 63.100 0.049 0.000 0.822 215 P CB -0.138 31.588 31.700 0.043 0.000 0.784 216 V N -0.329 119.617 119.914 0.053 0.000 2.379 216 V HA -0.160 3.962 4.120 0.003 0.000 0.245 216 V C 2.293 178.434 176.094 0.078 0.000 1.044 216 V CA 1.672 64.001 62.300 0.048 0.000 1.036 216 V CB -0.891 30.947 31.823 0.025 0.000 0.664 216 V HN -0.105 nan 8.190 nan 0.000 0.453 217 V N 0.644 120.615 119.914 0.096 0.000 2.295 217 V HA -0.241 3.881 4.120 0.003 0.000 0.246 217 V C 2.718 178.932 176.094 0.201 0.000 1.049 217 V CA 2.646 65.044 62.300 0.163 0.000 1.024 217 V CB -0.856 31.028 31.823 0.102 0.000 0.648 217 V HN 0.519 nan 8.190 nan 0.000 0.447 218 R N -0.015 120.552 120.500 0.111 0.000 2.091 218 R HA -0.224 4.118 4.340 0.003 0.000 0.238 218 R C 2.430 178.808 176.300 0.131 0.000 1.136 218 R CA 1.888 58.050 56.100 0.103 0.000 0.959 218 R CB -0.364 29.972 30.300 0.060 0.000 0.856 218 R HN 0.474 nan 8.270 nan 0.000 0.437 219 K N 0.536 120.999 120.400 0.104 0.000 2.057 219 K HA -0.070 4.252 4.320 0.003 0.000 0.206 219 K C 2.061 178.714 176.600 0.088 0.000 1.050 219 K CA 1.231 57.567 56.287 0.081 0.000 0.935 219 K CB -0.067 32.465 32.500 0.053 0.000 0.715 219 K HN 0.158 nan 8.250 nan 0.000 0.439 220 A N 0.134 123.018 122.820 0.107 0.000 1.978 220 A HA -0.157 4.165 4.320 0.003 0.000 0.220 220 A C 1.375 178.965 177.584 0.010 0.000 1.170 220 A CA 1.215 53.279 52.037 0.045 0.000 0.636 220 A CB -0.594 18.427 19.000 0.035 0.000 0.810 220 A HN 0.468 nan 8.150 nan 0.000 0.448 221 Y N -0.667 119.649 120.300 0.026 0.000 2.461 221 Y HA 0.358 4.910 4.550 0.002 0.000 0.277 221 Y C 2.320 178.237 175.900 0.030 0.000 1.182 221 Y CA -0.241 57.878 58.100 0.032 0.000 1.276 221 Y CB -0.373 38.111 38.460 0.039 0.000 1.087 221 Y HN 0.351 nan 8.280 nan 0.000 0.519 222 A N 1.339 124.245 122.820 0.144 0.000 1.870 222 A HA -0.195 4.127 4.320 0.003 0.000 0.219 222 A C 2.024 179.653 177.584 0.075 0.000 1.224 222 A CA 1.352 53.445 52.037 0.094 0.000 0.650 222 A CB -1.452 17.585 19.000 0.061 0.000 0.836 222 A HN 0.427 nan 8.150 nan 0.000 0.454 223 A N 0.000 122.852 122.820 0.053 0.000 2.254 223 A HA 0.000 4.322 4.320 0.003 0.000 0.244 223 A CA 0.000 52.061 52.037 0.040 0.000 0.836 223 A CB 0.000 19.017 19.000 0.029 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486